For BMRB entry 25816: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 121.209 1.402 RESID 2 (L): HA 4.392 4.392 4.630 -0.238 RESID 2 (L): CA 54.332 54.332 55.679 -1.347 RESID 2 (L): CB 41.317 41.317 43.071 -1.754 RESID 2 (L): H 8.535 8.535 8.399 0.136 RESID 3 (T): N 112.475 112.475 117.620 -5.145 RESID 3 (T): HA 4.777 4.777 4.602 0.175 RESID 3 (T): CA 59.259 59.259 61.138 -1.879 RESID 3 (T): CB 70.185 70.185 71.130 -0.945 RESID 3 (T): H 7.903 7.903 8.060 -0.157 RESID 4 (R): N 120.183 120.183 121.566 -1.383 RESID 4 (R): H 8.809 8.809 8.564 0.245 RESID 5 (P): HA 4.372 4.372 4.664 -0.292 RESID 5 (P): CA 65.017 65.017 62.465 2.552 RESID 5 (P): CB 31.588 31.588 32.739 -1.151 RESID 6 (Y): N 120.727 120.727 117.925 2.802 RESID 6 (Y): HA 4.634 4.634 4.704 -0.070 RESID 6 (Y): CA 56.076 56.076 57.909 -1.833 RESID 6 (Y): CB 41.054 41.054 41.059 -0.004 RESID 6 (Y): H 7.530 7.530 8.389 -0.859 RESID 7 (L): N 126.575 126.575 121.449 5.126 RESID 7 (L): CB 42.407 42.407 41.459 0.948 RESID 7 (L): H 8.500 8.500 8.217 0.283 RESID 8 (G): CA 45.707 45.707 45.052 0.655 RESID 9 (F): N 114.612 114.612 117.424 -2.812 RESID 9 (F): HA 5.358 5.358 5.268 0.090 RESID 9 (F): CA 55.262 55.262 54.449 0.813 RESID 9 (F): CB 39.454 39.454 40.306 -0.852 RESID 9 (F): H 7.102 7.102 7.222 -0.120 RESID 10 (R): N 117.800 117.800 119.734 -1.934 RESID 10 (R): HA 4.671 4.671 4.630 0.041 RESID 10 (R): CA 53.399 53.399 55.108 -1.708 RESID 10 (R): CB 33.815 33.815 32.500 1.315 RESID 10 (R): H 8.206 8.206 8.562 -0.356 RESID 11 (V): N 117.216 117.216 122.892 -5.676 RESID 11 (V): HA 5.167 5.167 4.753 0.414 RESID 11 (V): CA 58.190 58.190 60.891 -2.700 RESID 11 (V): CB 33.875 33.875 34.661 -0.786 RESID 11 (V): H 8.601 8.601 8.510 0.091 RESID 12 (A): N 123.025 123.025 132.633 -9.608 RESID 12 (A): HA 4.580 4.580 4.860 -0.280 RESID 12 (A): CA 49.543 49.543 50.832 -1.289 RESID 12 (A): CB 21.782 21.782 21.122 0.660 RESID 12 (A): H 8.861 8.861 8.174 0.687 RESID 13 (V): N 121.395 121.395 123.413 -2.018 RESID 13 (V): HA 4.551 4.551 4.136 0.415 RESID 13 (V): CA 61.283 61.283 61.886 -0.603 RESID 13 (V): CB 31.694 31.694 32.357 -0.663 RESID 13 (V): H 8.585 8.585 8.739 -0.154 RESID 14 (G): N 117.546 117.546 116.388 1.158 RESID 14 (G): CA 43.384 43.384 45.429 -2.045 RESID 14 (G): H 8.789 8.789 8.329 0.460 RESID 15 (R): N 120.075 120.075 121.053 -0.978 RESID 15 (R): HA 5.110 5.110 4.730 0.380 RESID 15 (R): CA 53.893 53.893 54.880 -0.987 RESID 15 (R): CB 32.756 32.756 32.639 0.117 RESID 15 (R): H 8.299 8.299 8.369 -0.070 RESID 16 (D): N 123.872 123.872 121.043 2.829 RESID 16 (D): HA 4.745 4.745 4.738 0.007 RESID 16 (D): CA 51.371 51.371 53.055 -1.684 RESID 16 (D): CB 40.752 40.752 41.565 -0.813 RESID 16 (D): H 8.619 8.619 8.361 0.258 RESID 17 (S): N 114.309 114.309 114.157 0.152 RESID 17 (S): HA 4.196 4.196 4.231 -0.035 RESID 17 (S): CA 59.950 59.950 60.185 -0.235 RESID 17 (S): CB 61.825 61.825 63.235 -1.410 RESID 17 (S): H 8.624 8.624 8.391 0.233 RESID 18 (S): N 117.903 117.903 115.302 2.601 RESID 18 (S): HA 4.597 4.597 4.436 0.161 RESID 18 (S): CA 57.732 57.732 58.693 -0.961 RESID 18 (S): CB 63.470 63.470 64.091 -0.621 RESID 18 (S): H 8.385 8.385 7.736 0.649 RESID 19 (G): N 109.883 109.883 109.964 -0.081 RESID 19 (G): CA 44.171 44.171 44.928 -0.757 RESID 19 (G): H 8.214 8.214 8.038 0.176 RESID 20 (C): N 122.167 122.167 120.993 1.174 RESID 20 (C): HA 4.488 4.488 4.608 -0.120 RESID 20 (C): CA 58.037 58.037 57.879 0.158 RESID 20 (C): CB 26.685 26.685 29.171 -2.486 RESID 20 (C): H 8.286 8.286 8.464 -0.178 RESID 21 (T): N 119.387 119.387 113.883 5.504 RESID 21 (T): HA 4.764 4.764 4.088 0.676 RESID 21 (T): CA 61.953 61.953 62.957 -1.004 RESID 21 (T): CB 68.795 68.795 67.594 1.201 RESID 21 (T): H 8.626 8.626 7.869 0.757 RESID 22 (T): N 116.611 116.611 117.114 -0.503 RESID 22 (T): HA 4.513 4.513 4.710 -0.197 RESID 22 (T): CA 58.918 58.918 60.335 -1.417 RESID 22 (T): CB 71.128 71.128 71.152 -0.024 RESID 22 (T): H 8.343 8.343 7.857 0.486 RESID 23 (L): N 122.893 122.893 127.224 -4.331 RESID 23 (L): HA 4.932 4.932 4.925 0.007 RESID 23 (L): CA 52.487 52.487 54.104 -1.617 RESID 23 (L): CB 42.265 42.265 43.955 -1.690 RESID 23 (L): H 9.157 9.157 8.639 0.518 RESID 24 (S): N 116.771 116.771 115.742 1.029 RESID 24 (S): HA 5.173 5.173 5.004 0.169 RESID 24 (S): CA 55.247 55.247 56.883 -1.636 RESID 24 (S): CB 64.841 64.841 65.359 -0.517 RESID 24 (S): H 8.656 8.656 8.010 0.646 RESID 25 (I): N 122.747 122.747 125.652 -2.905 RESID 25 (I): HA 4.031 4.031 4.951 -0.920 RESID 25 (I): CA 61.270 61.270 58.585 2.685 RESID 25 (I): CB 34.649 34.649 37.153 -2.504 RESID 25 (I): H 9.023 9.023 8.886 0.137 RESID 26 (Q): N 129.779 129.779 126.367 3.412 RESID 26 (Q): HA 4.429 4.429 4.530 -0.101 RESID 26 (Q): CA 54.587 54.587 56.572 -1.985 RESID 26 (Q): CB 30.276 30.276 29.351 0.925 RESID 26 (Q): H 9.093 9.093 8.666 0.427 RESID 27 (E): N 118.722 118.722 117.857 0.865 RESID 27 (E): CA 54.964 54.964 54.689 0.275 RESID 27 (E): CB 33.022 33.022 33.637 -0.615 RESID 27 (E): H 7.479 7.479 7.904 -0.425 RESID 28 (V): HA 4.443 4.443 4.390 0.053 RESID 28 (V): CA 61.155 61.155 60.914 0.241 RESID 28 (V): CB 33.680 33.680 31.089 2.591 RESID 29 (T): N 124.459 124.459 117.949 6.510 RESID 29 (T): HA 4.183 4.183 4.570 -0.387 RESID 29 (T): CA 62.474 62.474 62.364 0.110 RESID 29 (T): CB 68.811 68.811 69.544 -0.733 RESID 29 (T): H 8.009 8.009 8.396 -0.387 RESID 30 (Q): N 130.053 130.053 121.927 8.126 RESID 30 (Q): HA 3.522 3.522 4.157 -0.635 RESID 30 (Q): CA 58.886 58.886 56.583 2.303 RESID 30 (Q): CB 27.305 27.305 26.517 0.788 RESID 30 (Q): H 9.321 9.321 8.440 0.881 RESID 31 (T): N 111.234 111.234 111.055 0.179 RESID 31 (T): HA 5.509 5.509 4.543 0.966 RESID 31 (T): CA 58.798 58.798 61.417 -2.619 RESID 31 (T): CB 71.374 71.374 70.206 1.168 RESID 31 (T): H 7.630 7.630 8.158 -0.528 RESID 32 (Y): N 121.998 121.998 116.662 5.336 RESID 32 (Y): HA 4.803 4.803 5.100 -0.297 RESID 32 (Y): CA 54.799 54.799 57.036 -2.237 RESID 32 (Y): CB 39.718 39.718 39.736 -0.018 RESID 32 (Y): H 9.359 9.359 7.102 2.257 RESID 33 (T): N 114.039 114.039 114.707 -0.668 RESID 33 (T): HA 4.390 4.390 4.639 -0.249 RESID 33 (T): CA 59.896 59.896 61.546 -1.650 RESID 33 (T): CB 69.135 69.135 70.522 -1.387 RESID 33 (T): H 7.985 7.985 8.227 -0.242 RESID 34 (G): N 113.445 113.445 108.554 4.891 RESID 34 (G): CA 44.072 44.072 45.351 -1.279 RESID 34 (G): H 8.698 8.698 8.288 0.410 RESID 35 (S): N 113.837 113.837 114.694 -0.857 RESID 35 (S): HA 4.264 4.264 4.051 0.213 RESID 35 (S): CA 57.651 57.651 58.939 -1.288 RESID 35 (S): CB 63.056 63.056 63.760 -0.704 RESID 35 (S): H 8.039 8.039 8.544 -0.505 RESID 36 (N): N 119.749 119.749 120.709 -0.960 RESID 36 (N): HA 4.584 4.584 4.405 0.179 RESID 36 (N): CA 52.781 52.781 54.547 -1.766 RESID 36 (N): CB 37.186 37.186 38.033 -0.847 RESID 36 (N): H 8.767 8.767 8.888 -0.121 RESID 37 (G): N 110.628 110.628 102.017 8.611 RESID 37 (G): CA 44.585 44.585 44.982 -0.397 RESID 37 (G): H 8.496 8.496 7.761 0.735 RESID 38 (G): N 108.654 108.654 111.869 -3.215 RESID 38 (G): CA 44.100 44.100 45.825 -1.725 RESID 38 (G): H 7.955 7.955 8.107 -0.152 RESID 39 (A): N 123.326 123.326 121.635 1.691 RESID 39 (A): HA 4.211 4.211 4.093 0.118 RESID 39 (A): CA 50.838 50.838 53.841 -3.003 RESID 39 (A): CB 18.729 18.729 19.219 -0.490 RESID 39 (A): H 8.028 8.028 7.940 0.088 RESID 40 (D): N 119.573 119.573 114.663 4.910 RESID 40 (D): HA 4.387 4.387 4.430 -0.043 RESID 40 (D): CA 53.994 53.994 54.583 -0.589 RESID 40 (D): CB 39.627 39.627 40.595 -0.968 RESID 40 (D): H 8.261 8.261 8.173 0.088 RESID 41 (L): N 123.899 123.899 123.360 0.539 RESID 41 (L): HA 4.442 4.442 4.433 0.009 RESID 41 (L): CA 52.221 52.221 54.624 -2.403 RESID 41 (L): CB 43.009 43.009 42.706 0.303 RESID 41 (L): H 8.663 8.663 8.004 0.659 RESID 42 (M): N 119.684 119.684 117.056 2.628 RESID 42 (M): HA 4.730 4.730 4.097 0.633 RESID 42 (M): CA 54.695 54.695 56.185 -1.490 RESID 42 (M): CB 32.194 32.194 31.101 1.093 RESID 42 (M): H 8.553 8.553 7.648 0.905 RESID 43 (G): N 113.052 113.052 109.560 3.492 RESID 43 (G): CA 43.378 43.378 46.508 -3.130 RESID 43 (G): H 8.618 8.618 8.359 0.259 RESID 44 (P): HA 4.720 4.720 4.743 -0.023 RESID 44 (P): CA 61.231 61.231 64.034 -2.803 RESID 44 (P): CB 31.953 31.953 31.331 0.622 RESID 45 (A): N 120.693 120.693 123.312 -2.619 RESID 45 (A): HA 3.984 3.984 4.088 -0.104 RESID 45 (A): CA 53.804 53.804 55.076 -1.272 RESID 45 (A): CB 17.967 17.967 18.015 -0.048 RESID 45 (A): H 7.524 7.524 7.603 -0.079 RESID 46 (F): N 122.306 122.306 118.883 3.423 RESID 46 (F): HA 3.962 3.962 4.118 -0.156 RESID 46 (F): CA 60.326 60.326 60.774 -0.448 RESID 46 (F): CB 38.620 38.620 39.121 -0.501 RESID 46 (F): H 8.603 8.603 8.126 0.477 RESID 47 (A): N 123.253 123.253 121.198 2.055 RESID 47 (A): HA 4.088 4.088 4.098 -0.010 RESID 47 (A): CA 53.951 53.951 54.638 -0.687 RESID 47 (A): CB 17.647 17.647 18.212 -0.565 RESID 47 (A): H 9.199 9.199 7.972 1.227 RESID 48 (A): N 117.571 117.571 118.561 -0.990 RESID 48 (A): HA 4.303 4.303 4.350 -0.047 RESID 48 (A): CA 51.687 51.687 51.553 0.134 RESID 48 (A): CB 18.772 18.772 19.872 -1.100 RESID 48 (A): H 7.262 7.262 7.548 -0.286 RESID 49 (G): N 103.229 103.229 107.542 -4.313 RESID 49 (G): CA 43.619 43.619 44.915 -1.296 RESID 49 (G): H 7.461 7.461 7.500 -0.039 RESID 50 (L): N 120.470 120.470 121.231 -0.761 RESID 50 (L): HA 3.518 3.518 3.992 -0.474 RESID 50 (L): CA 54.412 54.412 55.572 -1.160 RESID 50 (L): CB 40.955 40.955 41.301 -0.346 RESID 50 (L): H 7.224 7.224 7.663 -0.439 RESID 51 (R): N 119.645 119.645 123.653 -4.008 RESID 51 (R): CA 52.491 52.491 53.888 -1.397 RESID 51 (R): CB 33.816 33.816 35.427 -1.611 RESID 51 (R): H 8.678 8.678 8.593 0.085 RESID 52 (V): N 119.995 119.995 118.151 1.844 RESID 52 (V): HA 3.223 3.223 3.895 -0.672 RESID 52 (V): CA 64.218 64.218 63.631 0.587 RESID 52 (V): CB 30.149 30.149 31.576 -1.427 RESID 52 (V): H 8.482 8.482 8.309 0.173 RESID 53 (G): N 117.052 117.052 113.964 3.088 RESID 53 (G): CA 43.425 43.425 45.117 -1.692 RESID 53 (G): H 9.122 9.122 8.899 0.223 RESID 54 (D): N 124.203 124.203 121.287 2.916 RESID 54 (D): HA 4.833 4.833 5.036 -0.203 RESID 54 (D): CA 54.734 54.734 53.329 1.405 RESID 54 (D): CB 40.279 40.279 42.462 -2.183 RESID 54 (D): H 7.848 7.848 7.733 0.115 RESID 55 (Q): N 121.703 121.703 120.699 1.004 RESID 55 (Q): HA 4.867 4.867 4.686 0.181 RESID 55 (Q): CA 53.526 53.526 55.614 -2.088 RESID 55 (Q): CB 29.032 29.032 29.564 -0.532 RESID 55 (Q): H 9.158 9.158 8.312 0.846 RESID 56 (L): N 124.733 124.733 126.041 -1.308 RESID 56 (L): HA 4.187 4.187 4.653 -0.466 RESID 56 (L): CA 55.195 55.195 54.515 0.680 RESID 56 (L): CB 42.013 42.013 42.065 -0.052 RESID 56 (L): H 8.770 8.770 8.075 0.695 RESID 57 (V): N 123.383 123.383 119.286 4.097 RESID 57 (V): HA 4.308 4.308 4.515 -0.207 RESID 57 (V): CA 63.143 63.143 61.866 1.277 RESID 57 (V): CB 32.635 32.635 33.269 -0.634 RESID 57 (V): H 8.889 8.889 8.112 0.777 RESID 58 (R): N 118.094 118.094 117.963 0.131 RESID 58 (R): HA 5.338 5.338 4.031 1.307 RESID 58 (R): CA 54.212 54.212 57.695 -3.483 RESID 58 (R): CB 34.613 34.613 29.616 4.997 RESID 58 (R): H 8.531 8.531 7.764 0.767 RESID 59 (F): N 123.332 123.332 118.290 5.042 RESID 59 (F): HA 4.935 4.935 4.658 0.277 RESID 59 (F): CA 56.856 56.856 55.377 1.479 RESID 59 (F): CB 42.971 42.971 41.549 1.422 RESID 59 (F): H 9.295 9.295 7.784 1.511 RESID 60 (A): N 127.537 127.537 128.413 -0.876 RESID 60 (A): HA 3.587 3.587 3.866 -0.279 RESID 60 (A): CA 52.374 52.374 52.651 -0.277 RESID 60 (A): CB 15.473 15.473 18.352 -2.879 RESID 60 (A): H 8.356 8.356 8.534 -0.178 RESID 61 (G): N 103.058 103.058 109.465 -6.407 RESID 61 (G): CA 43.787 43.787 44.346 -0.560 RESID 61 (G): H 9.178 9.178 8.002 1.176 RESID 62 (Y): N 120.218 120.218 118.252 1.966 RESID 62 (Y): HA 4.630 4.630 4.070 0.560 RESID 62 (Y): CA 56.577 56.577 57.823 -1.246 RESID 62 (Y): CB 38.892 38.892 35.017 3.875 RESID 62 (Y): H 7.888 7.888 7.293 0.595 RESID 63 (T): N 120.933 120.933 112.261 8.672 RESID 63 (T): HA 4.479 4.479 4.770 -0.291 RESID 63 (T): CA 62.851 62.851 61.330 1.522 RESID 63 (T): CB 67.848 67.848 71.839 -3.991 RESID 63 (T): H 9.108 9.108 7.587 1.521 RESID 64 (V): N 121.039 121.039 124.514 -3.475 RESID 64 (V): HA 4.599 4.599 4.602 -0.003 RESID 64 (V): CA 58.867 58.867 60.606 -1.739 RESID 64 (V): CB 33.004 33.004 35.578 -2.574 RESID 64 (V): H 7.782 7.782 8.584 -0.802 RESID 65 (T): N 114.373 114.373 118.423 -4.050 RESID 65 (T): HA 4.452 4.452 4.254 0.198 RESID 65 (T): CA 60.536 60.536 63.550 -3.014 RESID 65 (T): CB 69.037 69.037 69.196 -0.159 RESID 65 (T): H 9.053 9.053 8.356 0.697 RESID 66 (E): N 115.766 115.766 119.393 -3.627 RESID 66 (E): HA 4.563 4.563 4.487 0.076 RESID 66 (E): CA 53.387 53.387 55.591 -2.204 RESID 66 (E): CB 31.565 31.565 30.866 0.699 RESID 66 (E): H 7.345 7.345 7.764 -0.419 RESID 67 (L): N 124.674 124.674 118.130 6.544 RESID 67 (L): HA 3.934 3.934 4.547 -0.613 RESID 67 (L): CA 57.535 57.535 57.976 -0.441 RESID 67 (L): CB 41.053 41.053 40.888 0.165 RESID 67 (L): H 8.906 8.906 8.432 0.474 RESID 68 (A): N 120.493 120.493 122.054 -1.561 RESID 68 (A): HA 4.136 4.136 3.945 0.191 RESID 68 (A): CA 54.674 54.674 55.039 -0.365 RESID 68 (A): CB 16.521 16.521 17.932 -1.411 RESID 68 (A): H 9.022 9.022 8.495 0.527 RESID 69 (A): N 119.695 119.695 121.137 -1.442 RESID 69 (A): HA 4.162 4.162 4.131 0.031 RESID 69 (A): CA 54.020 54.020 54.702 -0.682 RESID 69 (A): CB 17.663 17.663 18.290 -0.627 RESID 69 (A): H 7.258 7.258 7.599 -0.341 RESID 70 (F): N 119.274 119.274 118.923 0.351 RESID 70 (F): HA 3.959 3.959 4.157 -0.198 RESID 70 (F): CA 60.960 60.960 61.563 -0.603 RESID 70 (F): CB 38.432 38.432 39.527 -1.095 RESID 70 (F): H 7.769 7.769 7.747 0.022 RESID 71 (N): N 117.363 117.363 118.056 -0.693 RESID 71 (N): HA 4.102 4.102 4.612 -0.510 RESID 71 (N): CA 54.697 54.697 56.002 -1.304 RESID 71 (N): CB 36.073 36.073 38.501 -2.428 RESID 71 (N): H 8.801 8.801 8.867 -0.066 RESID 72 (T): N 119.746 119.746 117.308 2.438 RESID 72 (T): HA 4.220 4.220 4.014 0.206 RESID 72 (T): CA 65.927 65.927 67.124 -1.197 RESID 72 (T): CB 67.600 67.600 68.996 -1.396 RESID 72 (T): H 8.109 8.109 7.802 0.307 RESID 73 (V): N 123.156 123.156 120.187 2.969 RESID 73 (V): HA 3.455 3.455 3.619 -0.164 RESID 73 (V): CA 66.156 66.156 65.411 0.745 RESID 73 (V): CB 30.336 30.336 30.642 -0.306 RESID 73 (V): H 7.744 7.744 7.893 -0.149 RESID 74 (V): N 120.420 120.420 117.940 2.480 RESID 74 (V): HA 3.366 3.366 3.607 -0.241 RESID 74 (V): CA 65.598 65.598 64.864 0.734 RESID 74 (V): CB 30.485 30.485 31.843 -1.358 RESID 74 (V): H 8.154 8.154 7.534 0.620 RESID 75 (A): N 120.206 120.206 120.233 -0.027 RESID 75 (A): HA 3.995 3.995 4.057 -0.062 RESID 75 (A): CA 53.999 53.999 54.242 -0.243 RESID 75 (A): CB 16.964 16.964 18.782 -1.817 RESID 75 (A): H 7.788 7.788 7.503 0.285 RESID 76 (R): N 114.701 114.701 115.254 -0.553 RESID 76 (R): HA 4.085 4.085 3.931 0.154 RESID 76 (R): CA 56.982 56.982 57.661 -0.679 RESID 76 (R): CB 30.684 30.684 30.147 0.537 RESID 76 (R): H 7.705 7.705 7.694 0.011 RESID 77 (H): N 112.695 112.695 117.371 -4.676 RESID 77 (H): HA 4.810 4.810 4.672 0.138 RESID 77 (H): CA 56.161 56.161 55.111 1.050 RESID 77 (H): CB 31.033 31.033 30.047 0.986 RESID 77 (H): H 8.123 8.123 7.319 0.804 RESID 78 (V): N 119.219 119.219 117.410 1.809 RESID 78 (V): HA 3.893 3.893 4.348 -0.455 RESID 78 (V): CA 63.565 63.565 60.561 3.004 RESID 78 (V): CB 29.128 29.128 32.381 -3.253 RESID 78 (V): H 8.034 8.034 8.123 -0.089 RESID 79 (R): N 126.908 126.908 121.537 5.371 RESID 79 (R): CA 51.361 51.361 54.636 -3.275 RESID 79 (R): CB 30.191 30.191 30.705 -0.514 RESID 79 (R): H 7.023 7.023 7.858 -0.835 RESID 80 (P): HA 4.025 4.025 4.487 -0.462 RESID 80 (P): CA 63.570 63.570 64.152 -0.582 RESID 80 (P): CB 31.212 31.212 32.092 -0.880 RESID 81 (S): N 115.039 115.039 112.125 2.914 RESID 81 (S): HA 4.047 4.047 4.411 -0.364 RESID 81 (S): CA 60.713 60.713 58.302 2.411 RESID 81 (S): H 8.210 8.210 7.642 0.568 RESID 82 (A): N 123.546 123.546 124.640 -1.094 RESID 82 (A): HA 4.346 4.346 4.494 -0.148 RESID 82 (A): CA 51.506 51.506 51.839 -0.333 RESID 82 (A): CB 19.095 19.095 19.846 -0.751 RESID 82 (A): H 7.770 7.770 7.440 0.330 RESID 83 (S): N 116.753 116.753 118.154 -1.401 RESID 83 (S): HA 5.129 5.129 5.077 0.052 RESID 83 (S): CA 56.582 56.582 57.011 -0.429 RESID 83 (S): CB 62.554 62.554 63.782 -1.228 RESID 83 (S): H 8.524 8.524 8.465 0.059 RESID 84 (I): N 126.985 126.985 125.947 1.038 RESID 84 (I): CA 54.786 54.786 57.167 -2.381 RESID 84 (I): CB 38.424 38.424 40.963 -2.539 RESID 84 (I): H 9.599 9.599 8.092 1.507 RESID 85 (P): HA 4.945 4.945 4.509 0.436 RESID 85 (P): CA 61.554 61.554 62.753 -1.199 RESID 85 (P): CB 31.427 31.427 31.309 0.118 RESID 86 (V): N 123.811 123.811 126.073 -2.262 RESID 86 (V): HA 4.849 4.849 4.382 0.467 RESID 86 (V): CA 59.773 59.773 61.515 -1.742 RESID 86 (V): CB 34.644 34.644 35.656 -1.012 RESID 86 (V): H 9.033 9.033 7.766 1.267 RESID 87 (V): N 127.839 127.839 125.642 2.197 RESID 87 (V): HA 4.972 4.972 4.214 0.758 RESID 87 (V): CA 60.693 60.693 62.487 -1.794 RESID 87 (V): CB 32.418 32.418 31.997 0.421 RESID 87 (V): H 9.132 9.132 8.653 0.479 RESID 88 (F): N 127.301 127.301 128.201 -0.900 RESID 88 (F): HA 5.618 5.618 5.667 -0.049 RESID 88 (F): CA 54.211 54.211 55.168 -0.957 RESID 88 (F): CB 41.002 41.002 43.405 -2.403 RESID 88 (F): H 9.248 9.248 8.152 1.096 RESID 89 (S): N 113.734 113.734 116.698 -2.964 RESID 89 (S): HA 5.336 5.336 4.307 1.029 RESID 89 (S): CA 54.452 54.452 56.237 -1.785 RESID 89 (S): CB 64.474 64.474 65.857 -1.383 RESID 89 (S): H 9.689 9.689 7.931 1.758 RESID 90 (R): N 128.114 128.114 124.031 4.083 RESID 90 (R): HA 4.747 4.747 4.507 0.240 RESID 90 (R): CA 54.122 54.122 54.985 -0.863 RESID 90 (R): CB 32.336 32.336 30.876 1.460 RESID 90 (R): H 8.561 8.561 7.682 0.879 RESID 91 (D): N 129.790 129.790 124.024 5.766 RESID 91 (D): HA 4.269 4.269 4.262 0.007 RESID 91 (D): CA 54.501 54.501 54.800 -0.299 RESID 91 (D): CB 39.081 39.081 39.017 0.064 RESID 91 (D): H 9.461 9.461 8.737 0.724 RESID 92 (G): N 102.404 102.404 102.259 0.145 RESID 92 (G): CA 44.305 44.305 44.891 -0.585 RESID 92 (G): H 8.391 8.391 8.298 0.093 RESID 93 (V): N 123.090 123.090 121.595 1.495 RESID 93 (V): HA 4.002 4.002 3.818 0.184 RESID 93 (V): CA 61.266 61.266 62.887 -1.621 RESID 93 (V): CB 31.818 31.818 32.638 -0.820 RESID 93 (V): H 7.682 7.682 7.087 0.595 RESID 94 (V): N 128.414 128.414 125.577 2.837 RESID 94 (V): HA 4.134 4.134 3.818 0.316 RESID 94 (V): CA 62.340 62.340 61.197 1.143 RESID 94 (V): CB 30.116 30.116 32.283 -2.167 RESID 94 (V): H 8.400 8.400 8.185 0.215 RESID 95 (M): N 129.196 129.196 128.616 0.580 RESID 95 (M): HA 4.352 4.352 4.938 -0.586 RESID 95 (M): CA 53.674 53.674 54.047 -0.373 RESID 95 (M): CB 36.104 36.104 37.370 -1.266 RESID 95 (M): H 9.100 9.100 8.299 0.801 RESID 96 (S): N 111.540 111.540 117.299 -5.759 RESID 96 (S): HA 5.469 5.469 4.974 0.495 RESID 96 (S): CA 55.830 55.830 57.296 -1.466 RESID 96 (S): CB 65.471 65.471 64.766 0.705 RESID 96 (S): H 8.004 8.004 8.385 -0.381 RESID 97 (A): N 124.079 124.079 127.255 -3.176 RESID 97 (A): HA 4.788 4.788 4.726 0.062 RESID 97 (A): CA 50.399 50.399 51.896 -1.497 RESID 97 (A): CB 22.544 22.544 21.956 0.588 RESID 97 (A): H 9.145 9.145 8.205 0.940 RESID 98 (T): N 117.342 117.342 119.146 -1.804 RESID 98 (T): HA 4.823 4.823 4.547 0.276 RESID 98 (T): CA 61.053 61.053 62.365 -1.312 RESID 98 (T): CB 69.913 69.913 69.495 0.418 RESID 98 (T): H 8.754 8.754 8.430 0.324 RESID 99 (I): N 125.689 125.689 128.128 -2.439 RESID 99 (I): HA 4.111 4.111 4.234 -0.123 RESID 99 (I): CA 59.369 59.369 61.155 -1.786 RESID 99 (I): CB 39.691 39.691 38.355 1.336 RESID 99 (I): H 8.868 8.868 8.054 0.814 RESID 100 (V): N 129.871 129.871 124.401 5.470 RESID 100 (V): HA 4.666 4.666 4.894 -0.228 RESID 100 (V): CA 60.867 60.867 60.361 0.506 RESID 100 (V): CB 29.610 29.610 31.775 -2.165 RESID 100 (V): H 8.818 8.818 8.491 0.327 RESID 101 (V): N 128.299 128.299 127.787 0.512 RESID 101 (V): HA 3.369 3.369 4.252 -0.883 RESID 101 (V): CA 64.327 64.327 61.852 2.475 RESID 101 (V): CB 30.974 30.974 31.542 -0.568 RESID 101 (V): H 8.795 8.795 7.746 1.049 RESID 102 (G): N 115.466 115.466 115.943 -0.477 RESID 102 (G): CA 43.680 43.680 43.778 -0.098 RESID 102 (G): H 8.393 8.393 8.479 -0.086 RESID 103 (E): N 119.459 119.459 126.083 -6.624 RESID 103 (E): HA 4.955 4.955 4.527 0.428 RESID 103 (E): CA 54.746 54.746 55.062 -0.316 RESID 103 (E): CB 32.201 32.201 30.457 1.744 RESID 103 (E): H 8.386 8.386 7.953 0.433 RESID 104 (L): N 123.881 123.881 116.804 7.077 RESID 104 (L): HA 4.700 4.700 3.976 0.724 RESID 104 (L): CA 52.567 52.567 56.190 -3.623 RESID 104 (L): CB 44.058 44.058 41.688 2.369 RESID 104 (L): H 8.735 8.735 8.514 0.221 N HA C CA CB H RESID 3 (T): -5.145 0.175 ----- -1.879 -0.945 -0.157 RESID 4 (R): -1.383 ----- ----- ----- ----- 0.245 RESID 5 (P): ----- -0.292 ----- 2.552 -1.151 ----- RESID 6 (Y): 2.802 -0.070 ----- -1.833 -0.004 -0.859 RESID 7 (L): 5.126 ----- ----- ----- 0.948 0.283 RESID 8 (G): ----- ----- ----- 0.655 ----- ----- RESID 9 (F): -2.812 0.090 ----- 0.813 -0.852 -0.120 RESID 10 (R): -1.934 0.041 ----- -1.708 1.315 -0.356 RESID 11 (V): -5.676 0.414 ----- -2.700 -0.786 0.091 RESID 12 (A): -9.608 -0.280 ----- -1.289 0.660 0.687 RESID 13 (V): -2.018 0.415 ----- -0.603 -0.663 -0.154 RESID 14 (G): 1.158 ----- ----- -2.045 ----- 0.460 RESID 15 (R): -0.978 0.380 ----- -0.987 0.117 -0.070 RESID 16 (D): 2.829 0.007 ----- -1.684 -0.813 0.258 RESID 17 (S): 0.152 -0.035 ----- -0.235 -1.410 0.233 RESID 18 (S): 2.601 0.161 ----- -0.961 -0.621 0.649 RESID 19 (G): -0.081 ----- ----- -0.757 ----- 0.176 RESID 20 (C): 1.174 -0.120 ----- 0.158 -2.486 -0.178 RESID 21 (T): 5.504 0.676 ----- -1.004 1.201 0.757 RESID 22 (T): -0.503 -0.197 ----- -1.417 -0.024 0.486 RESID 23 (L): -4.331 0.007 ----- -1.617 -1.690 0.518 RESID 24 (S): 1.029 0.169 ----- -1.636 -0.517 0.646 RESID 25 (I): -2.905 -0.920 ----- 2.685 -2.504 0.137 RESID 26 (Q): 3.412 -0.101 ----- -1.985 0.925 0.427 RESID 27 (E): 0.865 ----- ----- 0.275 -0.615 -0.425 RESID 28 (V): ----- 0.053 ----- 0.241 2.591 ----- RESID 29 (T): 6.510 -0.387 ----- 0.110 -0.733 -0.387 RESID 30 (Q): 8.126 -0.635 ----- 2.303 0.788 0.881 RESID 31 (T): 0.179 0.966 ----- -2.619 1.168 -0.528 RESID 32 (Y): 5.336 -0.297 ----- -2.237 -0.018 2.257 RESID 33 (T): -0.668 -0.249 ----- -1.650 -1.387 -0.242 RESID 34 (G): 4.891 ----- ----- -1.279 ----- 0.410 RESID 35 (S): -0.857 0.213 ----- -1.288 -0.704 -0.505 RESID 36 (N): -0.960 0.179 ----- -1.766 -0.847 -0.121 RESID 37 (G): 8.611 ----- ----- -0.397 ----- 0.735 RESID 38 (G): -3.215 ----- ----- -1.725 ----- -0.152 RESID 39 (A): 1.691 0.118 ----- -3.003 -0.490 0.088 RESID 40 (D): 4.910 -0.043 ----- -0.589 -0.968 0.088 RESID 41 (L): 0.539 0.009 ----- -2.403 0.303 0.659 RESID 42 (M): 2.628 0.633 ----- -1.490 1.093 0.905 RESID 43 (G): 3.492 ----- ----- -3.130 ----- 0.259 RESID 44 (P): ----- -0.023 ----- -2.803 0.622 ----- RESID 45 (A): -2.619 -0.104 ----- -1.272 -0.048 -0.079 RESID 46 (F): 3.423 -0.156 ----- -0.448 -0.501 0.477 RESID 47 (A): 2.055 -0.010 ----- -0.687 -0.565 1.227 RESID 48 (A): -0.990 -0.047 ----- 0.134 -1.100 -0.286 RESID 49 (G): -4.313 ----- ----- -1.296 ----- -0.039 RESID 50 (L): -0.761 -0.474 ----- -1.160 -0.346 -0.439 RESID 51 (R): -4.008 ----- ----- -1.397 -1.611 0.085 RESID 52 (V): 1.844 -0.672 ----- 0.587 -1.427 0.173 RESID 53 (G): 3.088 ----- ----- -1.692 ----- 0.223 RESID 54 (D): 2.916 -0.203 ----- 1.405 -2.183 0.115 RESID 55 (Q): 1.004 0.181 ----- -2.088 -0.532 0.846 RESID 56 (L): -1.308 -0.466 ----- 0.680 -0.052 0.695 RESID 57 (V): 4.097 -0.207 ----- 1.277 -0.634 0.777 RESID 58 (R): 0.131 1.307 ----- -3.483 4.997 0.767 RESID 59 (F): 5.042 0.277 ----- 1.479 1.422 1.511 RESID 60 (A): -0.876 -0.279 ----- -0.277 -2.879 -0.178 RESID 61 (G): -6.407 ----- ----- -0.560 ----- 1.176 RESID 62 (Y): 1.966 0.560 ----- -1.246 3.875 0.595 RESID 63 (T): 8.672 -0.291 ----- 1.522 -3.991 1.521 RESID 64 (V): -3.475 -0.003 ----- -1.739 -2.574 -0.802 RESID 65 (T): -4.050 0.198 ----- -3.014 -0.159 0.697 RESID 66 (E): -3.627 0.076 ----- -2.204 0.699 -0.419 RESID 67 (L): 6.544 -0.613 ----- -0.441 0.165 0.474 RESID 68 (A): -1.561 0.191 ----- -0.365 -1.411 0.527 RESID 69 (A): -1.442 0.031 ----- -0.682 -0.627 -0.341 RESID 70 (F): 0.351 -0.198 ----- -0.603 -1.095 0.022 RESID 71 (N): -0.693 -0.510 ----- -1.304 -2.428 -0.066 RESID 72 (T): 2.438 0.206 ----- -1.197 -1.396 0.307 RESID 73 (V): 2.969 -0.164 ----- 0.745 -0.306 -0.149 RESID 74 (V): 2.480 -0.241 ----- 0.734 -1.358 0.620 RESID 75 (A): -0.027 -0.062 ----- -0.243 -1.817 0.285 RESID 76 (R): -0.553 0.154 ----- -0.679 0.537 0.011 RESID 77 (H): -4.676 0.138 ----- 1.050 0.986 0.804 RESID 78 (V): 1.809 -0.455 ----- 3.004 -3.253 -0.089 RESID 79 (R): 5.371 ----- ----- -3.275 -0.514 -0.835 RESID 80 (P): ----- -0.462 ----- -0.582 -0.880 ----- RESID 81 (S): 2.914 -0.364 ----- 2.411 ----- 0.568 RESID 82 (A): -1.094 -0.148 ----- -0.333 -0.751 0.330 RESID 83 (S): -1.401 0.052 ----- -0.429 -1.228 0.059 RESID 84 (I): 1.038 ----- ----- -2.381 -2.539 1.507 RESID 85 (P): ----- 0.436 ----- -1.199 0.118 ----- RESID 86 (V): -2.262 0.467 ----- -1.742 -1.012 1.267 RESID 87 (V): 2.197 0.758 ----- -1.794 0.421 0.479 RESID 88 (F): -0.900 -0.049 ----- -0.957 -2.403 1.096 RESID 89 (S): -2.964 1.029 ----- -1.785 -1.383 1.758 RESID 90 (R): 4.083 0.240 ----- -0.863 1.460 0.879 RESID 91 (D): 5.766 0.007 ----- -0.299 0.064 0.724 RESID 92 (G): 0.145 ----- ----- -0.585 ----- 0.093 RESID 93 (V): 1.495 0.184 ----- -1.621 -0.820 0.595 RESID 94 (V): 2.837 0.316 ----- 1.143 -2.167 0.215 RESID 95 (M): 0.580 -0.586 ----- -0.373 -1.266 0.801 RESID 96 (S): -5.759 0.495 ----- -1.466 0.705 -0.381 RESID 97 (A): -3.176 0.062 ----- -1.497 0.588 0.940 RESID 98 (T): -1.804 0.276 ----- -1.312 0.418 0.324 RESID 99 (I): -2.439 -0.123 ----- -1.786 1.336 0.814 RESID 100 (V): 5.470 -0.228 ----- 0.506 -2.165 0.327 RESID 101 (V): 0.512 -0.883 ----- 2.475 -0.568 1.049 RESID 102 (G): -0.477 ----- ----- -0.098 ----- -0.086 RESID 103 (E): -6.624 0.428 ----- -0.316 1.744 0.433 RESID 104 (L): 7.077 0.724 ----- -3.623 2.369 0.221 DATA CS_STAT_INFO N RMS: 3.617 ppm Count: 97 Average Difference: -0.535 +/- 3.596 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 107 Average Difference: -0.030 +/- 0.413 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: 1.609 ppm Count: 101 Average Difference: 0.787 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 89 Average Difference: 0.431 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 97 Average Difference: -0.334 +/- 0.571 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 125.757 -3.146 RESID 2 (L): HA 4.392 4.392 4.666 -0.274 RESID 2 (L): CA 54.332 54.332 54.078 0.254 RESID 2 (L): CB 41.317 41.317 39.743 1.574 RESID 2 (L): H 8.535 8.535 8.602 -0.067 RESID 3 (T): N 112.475 112.475 116.854 -4.379 RESID 3 (T): HA 4.777 4.777 4.453 0.324 RESID 3 (T): CA 59.259 59.259 61.720 -2.461 RESID 3 (T): CB 70.185 70.185 69.672 0.512 RESID 3 (T): H 7.903 7.903 7.871 0.032 RESID 4 (R): N 120.183 120.183 121.638 -1.455 RESID 4 (R): H 8.809 8.809 8.452 0.357 RESID 5 (P): HA 4.372 4.372 4.547 -0.175 RESID 5 (P): CA 65.017 65.017 63.219 1.798 RESID 5 (P): CB 31.588 31.588 30.521 1.067 RESID 6 (Y): N 120.727 120.727 121.493 -0.766 RESID 6 (Y): HA 4.634 4.634 4.641 -0.007 RESID 6 (Y): CA 56.076 56.076 57.486 -1.409 RESID 6 (Y): CB 41.054 41.054 41.574 -0.520 RESID 6 (Y): H 7.530 7.530 8.188 -0.658 RESID 7 (L): N 126.575 126.575 125.638 0.937 RESID 7 (L): CB 42.407 42.407 42.574 -0.167 RESID 7 (L): H 8.500 8.500 8.335 0.165 RESID 8 (G): CA 45.707 45.707 45.256 0.451 RESID 9 (F): N 114.612 114.612 115.032 -0.420 RESID 9 (F): HA 5.358 5.358 4.853 0.505 RESID 9 (F): CA 55.262 55.262 56.205 -0.943 RESID 9 (F): CB 39.454 39.454 40.277 -0.823 RESID 9 (F): H 7.102 7.102 7.329 -0.227 RESID 10 (R): N 117.800 117.800 120.390 -2.590 RESID 10 (R): HA 4.671 4.671 4.767 -0.096 RESID 10 (R): CA 53.399 53.399 54.827 -1.427 RESID 10 (R): CB 33.815 33.815 32.715 1.100 RESID 10 (R): H 8.206 8.206 8.555 -0.349 RESID 11 (V): N 117.216 117.216 116.127 1.089 RESID 11 (V): HA 5.167 5.167 5.039 0.128 RESID 11 (V): CA 58.190 58.190 59.994 -1.804 RESID 11 (V): CB 33.875 33.875 34.587 -0.712 RESID 11 (V): H 8.601 8.601 8.287 0.314 RESID 12 (A): N 123.025 123.025 130.325 -7.300 RESID 12 (A): HA 4.580 4.580 4.760 -0.180 RESID 12 (A): CA 49.543 49.543 50.958 -1.415 RESID 12 (A): CB 21.782 21.782 20.343 1.439 RESID 12 (A): H 8.861 8.861 8.080 0.781 RESID 13 (V): N 121.395 121.395 124.509 -3.114 RESID 13 (V): HA 4.551 4.551 4.134 0.417 RESID 13 (V): CA 61.283 61.283 61.321 -0.038 RESID 13 (V): CB 31.694 31.694 32.020 -0.326 RESID 13 (V): H 8.585 8.585 8.616 -0.031 RESID 14 (G): N 117.546 117.546 117.497 0.049 RESID 14 (G): CA 43.384 43.384 45.557 -2.173 RESID 14 (G): H 8.789 8.789 7.896 0.893 RESID 15 (R): N 120.075 120.075 120.691 -0.616 RESID 15 (R): HA 5.110 5.110 4.730 0.380 RESID 15 (R): CA 53.893 53.893 55.597 -1.704 RESID 15 (R): CB 32.756 32.756 33.033 -0.277 RESID 15 (R): H 8.299 8.299 8.333 -0.034 RESID 16 (D): N 123.872 123.872 122.464 1.408 RESID 16 (D): HA 4.745 4.745 4.763 -0.018 RESID 16 (D): CA 51.371 51.371 53.017 -1.647 RESID 16 (D): CB 40.752 40.752 41.649 -0.897 RESID 16 (D): H 8.619 8.619 8.279 0.340 RESID 17 (S): N 114.309 114.309 112.580 1.729 RESID 17 (S): HA 4.196 4.196 4.204 -0.008 RESID 17 (S): CA 59.950 59.950 60.429 -0.479 RESID 17 (S): CB 61.825 61.825 63.191 -1.367 RESID 17 (S): H 8.624 8.624 8.216 0.408 RESID 18 (S): N 117.903 117.903 116.579 1.324 RESID 18 (S): HA 4.597 4.597 4.444 0.153 RESID 18 (S): CA 57.732 57.732 58.971 -1.240 RESID 18 (S): CB 63.470 63.470 64.374 -0.904 RESID 18 (S): H 8.385 8.385 7.905 0.480 RESID 19 (G): N 109.883 109.883 109.690 0.193 RESID 19 (G): CA 44.171 44.171 44.692 -0.521 RESID 19 (G): H 8.214 8.214 8.553 -0.339 RESID 20 (C): N 122.167 122.167 120.027 2.140 RESID 20 (C): HA 4.488 4.488 4.702 -0.214 RESID 20 (C): CA 58.037 58.037 57.165 0.872 RESID 20 (C): CB 26.685 26.685 28.891 -2.206 RESID 20 (C): H 8.286 8.286 8.052 0.234 RESID 21 (T): N 119.387 119.387 113.249 6.138 RESID 21 (T): HA 4.764 4.764 4.111 0.653 RESID 21 (T): CA 61.953 61.953 63.138 -1.185 RESID 21 (T): CB 68.795 68.795 67.951 0.843 RESID 21 (T): H 8.626 8.626 7.844 0.782 RESID 22 (T): N 116.611 116.611 116.522 0.089 RESID 22 (T): HA 4.513 4.513 4.716 -0.203 RESID 22 (T): CA 58.918 58.918 60.191 -1.273 RESID 22 (T): CB 71.128 71.128 71.442 -0.314 RESID 22 (T): H 8.343 8.343 7.738 0.605 RESID 23 (L): N 122.893 122.893 125.897 -3.004 RESID 23 (L): HA 4.932 4.932 5.015 -0.083 RESID 23 (L): CA 52.487 52.487 54.334 -1.847 RESID 23 (L): CB 42.265 42.265 44.223 -1.958 RESID 23 (L): H 9.157 9.157 8.636 0.521 RESID 24 (S): N 116.771 116.771 115.338 1.433 RESID 24 (S): HA 5.173 5.173 4.926 0.247 RESID 24 (S): CA 55.247 55.247 56.984 -1.737 RESID 24 (S): CB 64.841 64.841 65.036 -0.195 RESID 24 (S): H 8.656 8.656 7.981 0.675 RESID 25 (I): N 122.747 122.747 128.483 -5.736 RESID 25 (I): HA 4.031 4.031 4.441 -0.410 RESID 25 (I): CA 61.270 61.270 61.657 -0.387 RESID 25 (I): CB 34.649 34.649 37.433 -2.784 RESID 25 (I): H 9.023 9.023 8.943 0.080 RESID 26 (Q): N 129.779 129.779 127.627 2.152 RESID 26 (Q): HA 4.429 4.429 4.344 0.085 RESID 26 (Q): CA 54.587 54.587 58.482 -3.895 RESID 26 (Q): CB 30.276 30.276 29.375 0.900 RESID 26 (Q): H 9.093 9.093 8.633 0.460 RESID 27 (E): N 118.722 118.722 118.003 0.719 RESID 27 (E): CA 54.964 54.964 54.705 0.259 RESID 27 (E): CB 33.022 33.022 32.950 0.072 RESID 27 (E): H 7.479 7.479 7.849 -0.370 RESID 28 (V): HA 4.443 4.443 4.485 -0.042 RESID 28 (V): CA 61.155 61.155 61.240 -0.085 RESID 28 (V): CB 33.680 33.680 31.379 2.301 RESID 29 (T): N 124.459 124.459 120.440 4.019 RESID 29 (T): HA 4.183 4.183 4.365 -0.182 RESID 29 (T): CA 62.474 62.474 62.111 0.363 RESID 29 (T): CB 68.811 68.811 68.793 0.018 RESID 29 (T): H 8.009 8.009 8.533 -0.524 RESID 30 (Q): N 130.053 130.053 119.580 10.473 RESID 30 (Q): HA 3.522 3.522 4.249 -0.727 RESID 30 (Q): CA 58.886 58.886 58.003 0.883 RESID 30 (Q): CB 27.305 27.305 28.231 -0.926 RESID 30 (Q): H 9.321 9.321 8.395 0.926 RESID 31 (T): N 111.234 111.234 110.673 0.561 RESID 31 (T): HA 5.509 5.509 4.386 1.123 RESID 31 (T): CA 58.798 58.798 62.448 -3.650 RESID 31 (T): CB 71.374 71.374 67.839 3.535 RESID 31 (T): H 7.630 7.630 7.842 -0.212 RESID 32 (Y): N 121.998 121.998 126.939 -4.941 RESID 32 (Y): HA 4.803 4.803 4.676 0.127 RESID 32 (Y): CA 54.799 54.799 58.346 -3.547 RESID 32 (Y): CB 39.718 39.718 42.249 -2.531 RESID 32 (Y): H 9.359 9.359 8.183 1.176 RESID 33 (T): N 114.039 114.039 120.481 -6.442 RESID 33 (T): HA 4.390 4.390 4.603 -0.213 RESID 33 (T): CA 59.896 59.896 62.613 -2.717 RESID 33 (T): CB 69.135 69.135 70.936 -1.801 RESID 33 (T): H 7.985 7.985 8.753 -0.768 RESID 34 (G): N 113.445 113.445 112.668 0.777 RESID 34 (G): CA 44.072 44.072 44.518 -0.446 RESID 34 (G): H 8.698 8.698 8.189 0.509 RESID 35 (S): N 113.837 113.837 117.166 -3.329 RESID 35 (S): HA 4.264 4.264 4.456 -0.192 RESID 35 (S): CA 57.651 57.651 58.342 -0.691 RESID 35 (S): CB 63.056 63.056 63.891 -0.835 RESID 35 (S): H 8.039 8.039 7.846 0.193 RESID 36 (N): N 119.749 119.749 117.863 1.886 RESID 36 (N): HA 4.584 4.584 4.460 0.124 RESID 36 (N): CA 52.781 52.781 54.556 -1.775 RESID 36 (N): CB 37.186 37.186 37.776 -0.590 RESID 36 (N): H 8.767 8.767 8.564 0.203 RESID 37 (G): N 110.628 110.628 104.623 6.005 RESID 37 (G): CA 44.585 44.585 44.947 -0.362 RESID 37 (G): H 8.496 8.496 8.496 -0.000 RESID 38 (G): N 108.654 108.654 108.037 0.617 RESID 38 (G): CA 44.100 44.100 45.479 -1.379 RESID 38 (G): H 7.955 7.955 7.425 0.530 RESID 39 (A): N 123.326 123.326 120.801 2.525 RESID 39 (A): HA 4.211 4.211 4.702 -0.491 RESID 39 (A): CA 50.838 50.838 52.773 -1.935 RESID 39 (A): CB 18.729 18.729 21.169 -2.439 RESID 39 (A): H 8.028 8.028 8.207 -0.179 RESID 40 (D): N 119.573 119.573 114.845 4.728 RESID 40 (D): HA 4.387 4.387 4.563 -0.176 RESID 40 (D): CA 53.994 53.994 54.353 -0.359 RESID 40 (D): CB 39.627 39.627 41.259 -1.632 RESID 40 (D): H 8.261 8.261 7.892 0.369 RESID 41 (L): N 123.899 123.899 121.345 2.554 RESID 41 (L): HA 4.442 4.442 4.483 -0.041 RESID 41 (L): CA 52.221 52.221 54.562 -2.341 RESID 41 (L): CB 43.009 43.009 45.298 -2.289 RESID 41 (L): H 8.663 8.663 8.345 0.318 RESID 42 (M): N 119.684 119.684 122.111 -2.427 RESID 42 (M): HA 4.730 4.730 4.381 0.349 RESID 42 (M): CA 54.695 54.695 57.700 -3.006 RESID 42 (M): CB 32.194 32.194 32.882 -0.688 RESID 42 (M): H 8.553 8.553 8.554 -0.001 RESID 43 (G): N 113.052 113.052 110.866 2.186 RESID 43 (G): CA 43.378 43.378 46.133 -2.755 RESID 43 (G): H 8.618 8.618 8.423 0.195 RESID 44 (P): HA 4.720 4.720 4.428 0.292 RESID 44 (P): CA 61.231 61.231 64.546 -3.315 RESID 44 (P): CB 31.953 31.953 31.522 0.431 RESID 45 (A): N 120.693 120.693 120.418 0.275 RESID 45 (A): HA 3.984 3.984 4.338 -0.354 RESID 45 (A): CA 53.804 53.804 53.393 0.411 RESID 45 (A): CB 17.967 17.967 19.252 -1.285 RESID 45 (A): H 7.524 7.524 7.907 -0.383 RESID 46 (F): N 122.306 122.306 120.238 2.068 RESID 46 (F): HA 3.962 3.962 4.288 -0.326 RESID 46 (F): CA 60.326 60.326 60.030 0.296 RESID 46 (F): CB 38.620 38.620 39.504 -0.884 RESID 46 (F): H 8.603 8.603 8.138 0.465 RESID 47 (A): N 123.253 123.253 121.779 1.474 RESID 47 (A): HA 4.088 4.088 4.294 -0.206 RESID 47 (A): CA 53.951 53.951 54.265 -0.314 RESID 47 (A): CB 17.647 17.647 18.621 -0.974 RESID 47 (A): H 9.199 9.199 8.266 0.933 RESID 48 (A): N 117.571 117.571 118.110 -0.539 RESID 48 (A): HA 4.303 4.303 4.283 0.020 RESID 48 (A): CA 51.687 51.687 51.907 -0.220 RESID 48 (A): CB 18.772 18.772 19.808 -1.036 RESID 48 (A): H 7.262 7.262 8.037 -0.775 RESID 49 (G): N 103.229 103.229 107.405 -4.176 RESID 49 (G): CA 43.619 43.619 45.044 -1.425 RESID 49 (G): H 7.461 7.461 7.581 -0.120 RESID 50 (L): N 120.470 120.470 119.918 0.552 RESID 50 (L): HA 3.518 3.518 3.996 -0.478 RESID 50 (L): CA 54.412 54.412 55.631 -1.219 RESID 50 (L): CB 40.955 40.955 41.440 -0.485 RESID 50 (L): H 7.224 7.224 7.246 -0.022 RESID 51 (R): N 119.645 119.645 122.713 -3.068 RESID 51 (R): CA 52.491 52.491 53.953 -1.462 RESID 51 (R): CB 33.816 33.816 34.966 -1.150 RESID 51 (R): H 8.678 8.678 8.319 0.359 RESID 52 (V): N 119.995 119.995 118.241 1.754 RESID 52 (V): HA 3.223 3.223 3.916 -0.693 RESID 52 (V): CA 64.218 64.218 64.095 0.123 RESID 52 (V): CB 30.149 30.149 31.256 -1.107 RESID 52 (V): H 8.482 8.482 8.257 0.225 RESID 53 (G): N 117.052 117.052 114.773 2.279 RESID 53 (G): CA 43.425 43.425 44.994 -1.569 RESID 53 (G): H 9.122 9.122 9.017 0.105 RESID 54 (D): N 124.203 124.203 120.785 3.418 RESID 54 (D): HA 4.833 4.833 4.914 -0.081 RESID 54 (D): CA 54.734 54.734 53.765 0.969 RESID 54 (D): CB 40.279 40.279 42.590 -2.311 RESID 54 (D): H 7.848 7.848 7.769 0.079 RESID 55 (Q): N 121.703 121.703 120.774 0.929 RESID 55 (Q): HA 4.867 4.867 4.655 0.212 RESID 55 (Q): CA 53.526 53.526 55.269 -1.742 RESID 55 (Q): CB 29.032 29.032 29.528 -0.496 RESID 55 (Q): H 9.158 9.158 8.296 0.862 RESID 56 (L): N 124.733 124.733 126.473 -1.740 RESID 56 (L): HA 4.187 4.187 4.597 -0.410 RESID 56 (L): CA 55.195 55.195 54.472 0.723 RESID 56 (L): CB 42.013 42.013 42.233 -0.220 RESID 56 (L): H 8.770 8.770 8.412 0.358 RESID 57 (V): N 123.383 123.383 123.872 -0.489 RESID 57 (V): HA 4.308 4.308 4.477 -0.169 RESID 57 (V): CA 63.143 63.143 60.812 2.331 RESID 57 (V): CB 32.635 32.635 33.457 -0.822 RESID 57 (V): H 8.889 8.889 7.886 1.003 RESID 58 (R): N 118.094 118.094 119.676 -1.582 RESID 58 (R): HA 5.338 5.338 4.517 0.821 RESID 58 (R): CA 54.212 54.212 56.068 -1.856 RESID 58 (R): CB 34.613 34.613 33.187 1.426 RESID 58 (R): H 8.531 8.531 8.526 0.005 RESID 59 (F): N 123.332 123.332 117.834 5.498 RESID 59 (F): HA 4.935 4.935 4.766 0.170 RESID 59 (F): CA 56.856 56.856 55.821 1.035 RESID 59 (F): CB 42.971 42.971 40.104 2.867 RESID 59 (F): H 9.295 9.295 7.474 1.821 RESID 60 (A): N 127.537 127.537 125.201 2.336 RESID 60 (A): HA 3.587 3.587 4.103 -0.516 RESID 60 (A): CA 52.374 52.374 53.542 -1.168 RESID 60 (A): CB 15.473 15.473 18.691 -3.218 RESID 60 (A): H 8.356 8.356 8.766 -0.410 RESID 61 (G): N 103.058 103.058 106.112 -3.054 RESID 61 (G): CA 43.787 43.787 44.317 -0.530 RESID 61 (G): H 9.178 9.178 8.072 1.106 RESID 62 (Y): N 120.218 120.218 116.878 3.340 RESID 62 (Y): HA 4.630 4.630 4.205 0.425 RESID 62 (Y): CA 56.577 56.577 57.978 -1.401 RESID 62 (Y): CB 38.892 38.892 35.636 3.256 RESID 62 (Y): H 7.888 7.888 7.404 0.484 RESID 63 (T): N 120.933 120.933 113.697 7.236 RESID 63 (T): HA 4.479 4.479 4.765 -0.286 RESID 63 (T): CA 62.851 62.851 62.020 0.831 RESID 63 (T): CB 67.848 67.848 70.695 -2.848 RESID 63 (T): H 9.108 9.108 8.180 0.928 RESID 64 (V): N 121.039 121.039 123.765 -2.726 RESID 64 (V): HA 4.599 4.599 4.704 -0.105 RESID 64 (V): CA 58.867 58.867 60.014 -1.147 RESID 64 (V): CB 33.004 33.004 35.002 -1.998 RESID 64 (V): H 7.782 7.782 8.687 -0.905 RESID 65 (T): N 114.373 114.373 117.819 -3.446 RESID 65 (T): HA 4.452 4.452 4.474 -0.022 RESID 65 (T): CA 60.536 60.536 62.552 -2.016 RESID 65 (T): CB 69.037 69.037 69.331 -0.294 RESID 65 (T): H 9.053 9.053 8.278 0.775 RESID 66 (E): N 115.766 115.766 119.556 -3.790 RESID 66 (E): HA 4.563 4.563 4.538 0.025 RESID 66 (E): CA 53.387 53.387 55.555 -2.168 RESID 66 (E): CB 31.565 31.565 31.196 0.369 RESID 66 (E): H 7.345 7.345 7.731 -0.386 RESID 67 (L): N 124.674 124.674 118.747 5.927 RESID 67 (L): HA 3.934 3.934 4.547 -0.613 RESID 67 (L): CA 57.535 57.535 57.908 -0.373 RESID 67 (L): CB 41.053 41.053 41.111 -0.058 RESID 67 (L): H 8.906 8.906 8.404 0.502 RESID 68 (A): N 120.493 120.493 122.132 -1.639 RESID 68 (A): HA 4.136 4.136 3.983 0.153 RESID 68 (A): CA 54.674 54.674 55.015 -0.341 RESID 68 (A): CB 16.521 16.521 17.883 -1.362 RESID 68 (A): H 9.022 9.022 8.498 0.524 RESID 69 (A): N 119.695 119.695 121.119 -1.424 RESID 69 (A): HA 4.162 4.162 4.073 0.089 RESID 69 (A): CA 54.020 54.020 54.798 -0.778 RESID 69 (A): CB 17.663 17.663 18.373 -0.710 RESID 69 (A): H 7.258 7.258 7.409 -0.151 RESID 70 (F): N 119.274 119.274 119.370 -0.096 RESID 70 (F): HA 3.959 3.959 4.189 -0.230 RESID 70 (F): CA 60.960 60.960 60.536 0.424 RESID 70 (F): CB 38.432 38.432 39.414 -0.982 RESID 70 (F): H 7.769 7.769 7.818 -0.049 RESID 71 (N): N 117.363 117.363 117.558 -0.195 RESID 71 (N): HA 4.102 4.102 4.315 -0.213 RESID 71 (N): CA 54.697 54.697 56.104 -1.407 RESID 71 (N): CB 36.073 36.073 38.298 -2.225 RESID 71 (N): H 8.801 8.801 8.797 0.004 RESID 72 (T): N 119.746 119.746 117.644 2.102 RESID 72 (T): HA 4.220 4.220 4.059 0.161 RESID 72 (T): CA 65.927 65.927 66.690 -0.763 RESID 72 (T): CB 67.600 67.600 68.645 -1.045 RESID 72 (T): H 8.109 8.109 7.814 0.295 RESID 73 (V): N 123.156 123.156 119.706 3.450 RESID 73 (V): HA 3.455 3.455 3.589 -0.134 RESID 73 (V): CA 66.156 66.156 66.188 -0.032 RESID 73 (V): CB 30.336 30.336 31.301 -0.965 RESID 73 (V): H 7.744 7.744 7.754 -0.010 RESID 74 (V): N 120.420 120.420 119.815 0.605 RESID 74 (V): HA 3.366 3.366 3.628 -0.262 RESID 74 (V): CA 65.598 65.598 64.901 0.697 RESID 74 (V): CB 30.485 30.485 30.529 -0.044 RESID 74 (V): H 8.154 8.154 7.602 0.552 RESID 75 (A): N 120.206 120.206 122.122 -1.916 RESID 75 (A): HA 3.995 3.995 4.189 -0.194 RESID 75 (A): CA 53.999 53.999 54.425 -0.426 RESID 75 (A): CB 16.964 16.964 18.515 -1.551 RESID 75 (A): H 7.788 7.788 7.641 0.147 RESID 76 (R): N 114.701 114.701 114.647 0.054 RESID 76 (R): HA 4.085 4.085 3.960 0.125 RESID 76 (R): CA 56.982 56.982 57.271 -0.289 RESID 76 (R): CB 30.684 30.684 30.075 0.609 RESID 76 (R): H 7.705 7.705 7.685 0.020 RESID 77 (H): N 112.695 112.695 118.726 -6.031 RESID 77 (H): HA 4.810 4.810 4.630 0.180 RESID 77 (H): CA 56.161 56.161 55.332 0.829 RESID 77 (H): CB 31.033 31.033 29.227 1.806 RESID 77 (H): H 8.123 8.123 7.200 0.923 RESID 78 (V): N 119.219 119.219 117.196 2.023 RESID 78 (V): HA 3.893 3.893 4.482 -0.589 RESID 78 (V): CA 63.565 63.565 61.354 2.211 RESID 78 (V): CB 29.128 29.128 32.424 -3.296 RESID 78 (V): H 8.034 8.034 7.835 0.199 RESID 79 (R): N 126.908 126.908 121.773 5.135 RESID 79 (R): CA 51.361 51.361 54.575 -3.214 RESID 79 (R): CB 30.191 30.191 31.127 -0.936 RESID 79 (R): H 7.023 7.023 7.830 -0.807 RESID 80 (P): HA 4.025 4.025 4.478 -0.453 RESID 80 (P): CA 63.570 63.570 64.422 -0.852 RESID 80 (P): CB 31.212 31.212 31.938 -0.726 RESID 81 (S): N 115.039 115.039 111.792 3.247 RESID 81 (S): HA 4.047 4.047 4.462 -0.415 RESID 81 (S): CA 60.713 60.713 58.040 2.673 RESID 81 (S): H 8.210 8.210 7.524 0.686 RESID 82 (A): N 123.546 123.546 124.257 -0.711 RESID 82 (A): HA 4.346 4.346 4.319 0.027 RESID 82 (A): CA 51.506 51.506 52.630 -1.124 RESID 82 (A): CB 19.095 19.095 19.588 -0.493 RESID 82 (A): H 7.770 7.770 7.435 0.335 RESID 83 (S): N 116.753 116.753 118.913 -2.160 RESID 83 (S): HA 5.129 5.129 4.753 0.376 RESID 83 (S): CA 56.582 56.582 57.432 -0.850 RESID 83 (S): CB 62.554 62.554 63.139 -0.585 RESID 83 (S): H 8.524 8.524 8.448 0.076 RESID 84 (I): N 126.985 126.985 126.427 0.558 RESID 84 (I): CA 54.786 54.786 56.993 -2.207 RESID 84 (I): CB 38.424 38.424 38.191 0.233 RESID 84 (I): H 9.599 9.599 7.781 1.818 RESID 85 (P): HA 4.945 4.945 4.456 0.489 RESID 85 (P): CA 61.554 61.554 62.500 -0.946 RESID 85 (P): CB 31.427 31.427 31.063 0.364 RESID 86 (V): N 123.811 123.811 127.698 -3.887 RESID 86 (V): HA 4.849 4.849 4.355 0.494 RESID 86 (V): CA 59.773 59.773 60.391 -0.618 RESID 86 (V): CB 34.644 34.644 34.135 0.509 RESID 86 (V): H 9.033 9.033 7.988 1.045 RESID 87 (V): N 127.839 127.839 128.846 -1.007 RESID 87 (V): HA 4.972 4.972 4.347 0.625 RESID 87 (V): CA 60.693 60.693 60.823 -0.130 RESID 87 (V): CB 32.418 32.418 32.546 -0.128 RESID 87 (V): H 9.132 9.132 8.604 0.528 RESID 88 (F): N 127.301 127.301 127.433 -0.132 RESID 88 (F): HA 5.618 5.618 5.527 0.091 RESID 88 (F): CA 54.211 54.211 54.763 -0.552 RESID 88 (F): CB 41.002 41.002 41.885 -0.883 RESID 88 (F): H 9.248 9.248 7.870 1.378 RESID 89 (S): N 113.734 113.734 114.882 -1.148 RESID 89 (S): HA 5.336 5.336 4.960 0.376 RESID 89 (S): CA 54.452 54.452 56.784 -2.332 RESID 89 (S): CB 64.474 64.474 66.115 -1.641 RESID 89 (S): H 9.689 9.689 8.170 1.519 RESID 90 (R): N 128.114 128.114 124.365 3.749 RESID 90 (R): HA 4.747 4.747 4.606 0.141 RESID 90 (R): CA 54.122 54.122 55.387 -1.265 RESID 90 (R): CB 32.336 32.336 31.471 0.865 RESID 90 (R): H 8.561 8.561 8.026 0.535 RESID 91 (D): N 129.790 129.790 124.428 5.362 RESID 91 (D): HA 4.269 4.269 4.353 -0.084 RESID 91 (D): CA 54.501 54.501 54.697 -0.196 RESID 91 (D): CB 39.081 39.081 38.900 0.181 RESID 91 (D): H 9.461 9.461 8.887 0.574 RESID 92 (G): N 102.404 102.404 102.757 -0.353 RESID 92 (G): CA 44.305 44.305 45.021 -0.716 RESID 92 (G): H 8.391 8.391 8.426 -0.035 RESID 93 (V): N 123.090 123.090 122.388 0.702 RESID 93 (V): HA 4.002 4.002 3.906 0.096 RESID 93 (V): CA 61.266 61.266 63.276 -2.010 RESID 93 (V): CB 31.818 31.818 32.733 -0.915 RESID 93 (V): H 7.682 7.682 7.277 0.405 RESID 94 (V): N 128.414 128.414 126.382 2.032 RESID 94 (V): HA 4.134 4.134 4.100 0.034 RESID 94 (V): CA 62.340 62.340 60.187 2.154 RESID 94 (V): CB 30.116 30.116 32.844 -2.728 RESID 94 (V): H 8.400 8.400 8.155 0.245 RESID 95 (M): N 129.196 129.196 128.779 0.417 RESID 95 (M): HA 4.352 4.352 4.721 -0.369 RESID 95 (M): CA 53.674 53.674 53.979 -0.305 RESID 95 (M): CB 36.104 36.104 36.886 -0.782 RESID 95 (M): H 9.100 9.100 8.031 1.069 RESID 96 (S): N 111.540 111.540 115.755 -4.215 RESID 96 (S): HA 5.469 5.469 4.793 0.676 RESID 96 (S): CA 55.830 55.830 57.291 -1.461 RESID 96 (S): CB 65.471 65.471 64.758 0.713 RESID 96 (S): H 8.004 8.004 8.305 -0.301 RESID 97 (A): N 124.079 124.079 128.332 -4.253 RESID 97 (A): HA 4.788 4.788 4.794 -0.006 RESID 97 (A): CA 50.399 50.399 52.024 -1.625 RESID 97 (A): CB 22.544 22.544 22.250 0.294 RESID 97 (A): H 9.145 9.145 8.256 0.889 RESID 98 (T): N 117.342 117.342 118.574 -1.232 RESID 98 (T): HA 4.823 4.823 4.644 0.179 RESID 98 (T): CA 61.053 61.053 62.049 -0.996 RESID 98 (T): CB 69.913 69.913 69.272 0.641 RESID 98 (T): H 8.754 8.754 8.423 0.331 RESID 99 (I): N 125.689 125.689 124.116 1.573 RESID 99 (I): HA 4.111 4.111 4.549 -0.438 RESID 99 (I): CA 59.369 59.369 60.264 -0.895 RESID 99 (I): CB 39.691 39.691 38.968 0.723 RESID 99 (I): H 8.868 8.868 8.020 0.848 RESID 100 (V): N 129.871 129.871 124.062 5.809 RESID 100 (V): HA 4.666 4.666 4.707 -0.041 RESID 100 (V): CA 60.867 60.867 59.978 0.889 RESID 100 (V): CB 29.610 29.610 30.932 -1.322 RESID 100 (V): H 8.818 8.818 8.438 0.380 RESID 101 (V): N 128.299 128.299 127.122 1.177 RESID 101 (V): HA 3.369 3.369 4.088 -0.719 RESID 101 (V): CA 64.327 64.327 62.312 2.015 RESID 101 (V): CB 30.974 30.974 32.383 -1.409 RESID 101 (V): H 8.795 8.795 7.651 1.144 RESID 102 (G): N 115.466 115.466 115.820 -0.354 RESID 102 (G): CA 43.680 43.680 44.383 -0.703 RESID 102 (G): H 8.393 8.393 8.683 -0.290 RESID 103 (E): N 119.459 119.459 123.508 -4.049 RESID 103 (E): HA 4.955 4.955 4.377 0.578 RESID 103 (E): CA 54.746 54.746 56.347 -1.601 RESID 103 (E): CB 32.201 32.201 30.234 1.967 RESID 103 (E): H 8.386 8.386 8.801 -0.415 RESID 104 (L): N 123.881 123.881 116.622 7.259 RESID 104 (L): HA 4.700 4.700 4.480 0.220 RESID 104 (L): CA 52.567 52.567 54.080 -1.513 RESID 104 (L): CB 44.058 44.058 42.514 1.544 RESID 104 (L): H 8.735 8.735 7.694 1.041 N HA C CA CB H RESID 3 (T): -4.379 0.324 ----- -2.461 0.512 0.032 RESID 4 (R): -1.455 ----- ----- ----- ----- 0.357 RESID 5 (P): ----- -0.175 ----- 1.798 1.067 ----- RESID 6 (Y): -0.766 -0.007 ----- -1.409 -0.520 -0.658 RESID 7 (L): 0.937 ----- ----- ----- -0.167 0.165 RESID 8 (G): ----- ----- ----- 0.451 ----- ----- RESID 9 (F): -0.420 0.505 ----- -0.943 -0.823 -0.227 RESID 10 (R): -2.590 -0.096 ----- -1.427 1.100 -0.349 RESID 11 (V): 1.089 0.128 ----- -1.804 -0.712 0.314 RESID 12 (A): -7.300 -0.180 ----- -1.415 1.439 0.781 RESID 13 (V): -3.114 0.417 ----- -0.038 -0.326 -0.031 RESID 14 (G): 0.049 ----- ----- -2.173 ----- 0.893 RESID 15 (R): -0.616 0.380 ----- -1.704 -0.277 -0.034 RESID 16 (D): 1.408 -0.018 ----- -1.647 -0.897 0.340 RESID 17 (S): 1.729 -0.008 ----- -0.479 -1.367 0.408 RESID 18 (S): 1.324 0.153 ----- -1.240 -0.904 0.480 RESID 19 (G): 0.193 ----- ----- -0.521 ----- -0.339 RESID 20 (C): 2.140 -0.214 ----- 0.872 -2.206 0.234 RESID 21 (T): 6.138 0.653 ----- -1.185 0.843 0.782 RESID 22 (T): 0.089 -0.203 ----- -1.273 -0.314 0.605 RESID 23 (L): -3.004 -0.083 ----- -1.847 -1.958 0.521 RESID 24 (S): 1.433 0.247 ----- -1.737 -0.195 0.675 RESID 25 (I): -5.736 -0.410 ----- -0.387 -2.784 0.080 RESID 26 (Q): 2.152 0.085 ----- -3.895 0.900 0.460 RESID 27 (E): 0.719 ----- ----- 0.259 0.072 -0.370 RESID 28 (V): ----- -0.042 ----- -0.085 2.301 ----- RESID 29 (T): 4.019 -0.182 ----- 0.363 0.018 -0.524 RESID 30 (Q): 10.473 -0.727 ----- 0.883 -0.926 0.926 RESID 31 (T): 0.561 1.123 ----- -3.650 3.535 -0.212 RESID 32 (Y): -4.941 0.127 ----- -3.547 -2.531 1.176 RESID 33 (T): -6.442 -0.213 ----- -2.717 -1.801 -0.768 RESID 34 (G): 0.777 ----- ----- -0.446 ----- 0.509 RESID 35 (S): -3.329 -0.192 ----- -0.691 -0.835 0.193 RESID 36 (N): 1.886 0.124 ----- -1.775 -0.590 0.203 RESID 37 (G): 6.005 ----- ----- -0.362 ----- -0.000 RESID 38 (G): 0.617 ----- ----- -1.379 ----- 0.530 RESID 39 (A): 2.525 -0.491 ----- -1.935 -2.439 -0.179 RESID 40 (D): 4.728 -0.176 ----- -0.359 -1.632 0.369 RESID 41 (L): 2.554 -0.041 ----- -2.341 -2.289 0.318 RESID 42 (M): -2.427 0.349 ----- -3.006 -0.688 -0.001 RESID 43 (G): 2.186 ----- ----- -2.755 ----- 0.195 RESID 44 (P): ----- 0.292 ----- -3.315 0.431 ----- RESID 45 (A): 0.275 -0.354 ----- 0.411 -1.285 -0.383 RESID 46 (F): 2.068 -0.326 ----- 0.296 -0.884 0.465 RESID 47 (A): 1.474 -0.206 ----- -0.314 -0.974 0.933 RESID 48 (A): -0.539 0.020 ----- -0.220 -1.036 -0.775 RESID 49 (G): -4.176 ----- ----- -1.425 ----- -0.120 RESID 50 (L): 0.552 -0.478 ----- -1.219 -0.485 -0.022 RESID 51 (R): -3.068 ----- ----- -1.462 -1.150 0.359 RESID 52 (V): 1.754 -0.693 ----- 0.123 -1.107 0.225 RESID 53 (G): 2.279 ----- ----- -1.569 ----- 0.105 RESID 54 (D): 3.418 -0.081 ----- 0.969 -2.311 0.079 RESID 55 (Q): 0.929 0.212 ----- -1.742 -0.496 0.862 RESID 56 (L): -1.740 -0.410 ----- 0.723 -0.220 0.358 RESID 57 (V): -0.489 -0.169 ----- 2.331 -0.822 1.003 RESID 58 (R): -1.582 0.821 ----- -1.856 1.426 0.005 RESID 59 (F): 5.498 0.170 ----- 1.035 2.867 1.821 RESID 60 (A): 2.336 -0.516 ----- -1.168 -3.218 -0.410 RESID 61 (G): -3.054 ----- ----- -0.530 ----- 1.106 RESID 62 (Y): 3.340 0.425 ----- -1.401 3.256 0.484 RESID 63 (T): 7.236 -0.286 ----- 0.831 -2.848 0.928 RESID 64 (V): -2.726 -0.105 ----- -1.147 -1.998 -0.905 RESID 65 (T): -3.446 -0.022 ----- -2.016 -0.294 0.775 RESID 66 (E): -3.790 0.025 ----- -2.168 0.369 -0.386 RESID 67 (L): 5.927 -0.613 ----- -0.373 -0.058 0.502 RESID 68 (A): -1.639 0.153 ----- -0.341 -1.362 0.524 RESID 69 (A): -1.424 0.089 ----- -0.778 -0.710 -0.151 RESID 70 (F): -0.096 -0.230 ----- 0.424 -0.982 -0.049 RESID 71 (N): -0.195 -0.213 ----- -1.407 -2.225 0.004 RESID 72 (T): 2.102 0.161 ----- -0.763 -1.045 0.295 RESID 73 (V): 3.450 -0.134 ----- -0.032 -0.965 -0.010 RESID 74 (V): 0.605 -0.262 ----- 0.697 -0.044 0.552 RESID 75 (A): -1.916 -0.194 ----- -0.426 -1.551 0.147 RESID 76 (R): 0.054 0.125 ----- -0.289 0.609 0.020 RESID 77 (H): -6.031 0.180 ----- 0.829 1.806 0.923 RESID 78 (V): 2.023 -0.589 ----- 2.211 -3.296 0.199 RESID 79 (R): 5.135 ----- ----- -3.214 -0.936 -0.807 RESID 80 (P): ----- -0.453 ----- -0.852 -0.726 ----- RESID 81 (S): 3.247 -0.415 ----- 2.673 ----- 0.686 RESID 82 (A): -0.711 0.027 ----- -1.124 -0.493 0.335 RESID 83 (S): -2.160 0.376 ----- -0.850 -0.585 0.076 RESID 84 (I): 0.558 ----- ----- -2.207 0.233 1.818 RESID 85 (P): ----- 0.489 ----- -0.946 0.364 ----- RESID 86 (V): -3.887 0.494 ----- -0.618 0.509 1.045 RESID 87 (V): -1.007 0.625 ----- -0.130 -0.128 0.528 RESID 88 (F): -0.132 0.091 ----- -0.552 -0.883 1.378 RESID 89 (S): -1.148 0.376 ----- -2.332 -1.641 1.519 RESID 90 (R): 3.749 0.141 ----- -1.265 0.865 0.535 RESID 91 (D): 5.362 -0.084 ----- -0.196 0.181 0.574 RESID 92 (G): -0.353 ----- ----- -0.716 ----- -0.035 RESID 93 (V): 0.702 0.096 ----- -2.010 -0.915 0.405 RESID 94 (V): 2.032 0.034 ----- 2.154 -2.728 0.245 RESID 95 (M): 0.417 -0.369 ----- -0.305 -0.782 1.069 RESID 96 (S): -4.215 0.676 ----- -1.461 0.713 -0.301 RESID 97 (A): -4.253 -0.006 ----- -1.625 0.294 0.889 RESID 98 (T): -1.232 0.179 ----- -0.996 0.641 0.331 RESID 99 (I): 1.573 -0.438 ----- -0.895 0.723 0.848 RESID 100 (V): 5.809 -0.041 ----- 0.889 -1.322 0.380 RESID 101 (V): 1.177 -0.719 ----- 2.015 -1.409 1.144 RESID 102 (G): -0.354 ----- ----- -0.703 ----- -0.290 RESID 103 (E): -4.049 0.578 ----- -1.601 1.967 -0.415 RESID 104 (L): 7.259 0.220 ----- -1.513 1.544 1.041 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 97 Average Difference: -0.299 +/- 3.289 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 107 Average Difference: 0.012 +/- 0.384 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: 1.547 ppm Count: 101 Average Difference: 0.804 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 89 Average Difference: 0.437 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 97 Average Difference: -0.312 +/- 0.554 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 120.743 1.868 RESID 2 (L): HA 4.392 4.392 4.584 -0.192 RESID 2 (L): CA 54.332 54.332 55.924 -1.592 RESID 2 (L): CB 41.317 41.317 42.937 -1.620 RESID 2 (L): H 8.535 8.535 8.308 0.227 RESID 3 (T): N 112.475 112.475 117.061 -4.586 RESID 3 (T): HA 4.777 4.777 4.596 0.181 RESID 3 (T): CA 59.259 59.259 61.776 -2.518 RESID 3 (T): CB 70.185 70.185 70.146 0.039 RESID 3 (T): H 7.903 7.903 8.155 -0.252 RESID 4 (R): N 120.183 120.183 123.086 -2.903 RESID 4 (R): H 8.809 8.809 8.764 0.045 RESID 5 (P): HA 4.372 4.372 4.454 -0.082 RESID 5 (P): CA 65.017 65.017 63.492 1.525 RESID 5 (P): CB 31.588 31.588 30.359 1.229 RESID 6 (Y): N 120.727 120.727 122.853 -2.126 RESID 6 (Y): HA 4.634 4.634 4.594 0.040 RESID 6 (Y): CA 56.076 56.076 57.390 -1.314 RESID 6 (Y): CB 41.054 41.054 41.480 -0.426 RESID 6 (Y): H 7.530 7.530 8.123 -0.593 RESID 7 (L): N 126.575 126.575 121.979 4.596 RESID 7 (L): CB 42.407 42.407 42.124 0.283 RESID 7 (L): H 8.500 8.500 8.279 0.221 RESID 8 (G): CA 45.707 45.707 44.788 0.918 RESID 9 (F): N 114.612 114.612 115.153 -0.541 RESID 9 (F): HA 5.358 5.358 5.031 0.327 RESID 9 (F): CA 55.262 55.262 56.337 -1.075 RESID 9 (F): CB 39.454 39.454 40.821 -1.367 RESID 9 (F): H 7.102 7.102 7.328 -0.226 RESID 10 (R): N 117.800 117.800 120.980 -3.180 RESID 10 (R): HA 4.671 4.671 4.661 0.010 RESID 10 (R): CA 53.399 53.399 55.187 -1.788 RESID 10 (R): CB 33.815 33.815 32.368 1.447 RESID 10 (R): H 8.206 8.206 8.583 -0.377 RESID 11 (V): N 117.216 117.216 118.973 -1.757 RESID 11 (V): HA 5.167 5.167 5.112 0.055 RESID 11 (V): CA 58.190 58.190 60.206 -2.016 RESID 11 (V): CB 33.875 33.875 33.623 0.252 RESID 11 (V): H 8.601 8.601 8.522 0.079 RESID 12 (A): N 123.025 123.025 131.258 -8.233 RESID 12 (A): HA 4.580 4.580 4.769 -0.189 RESID 12 (A): CA 49.543 49.543 50.858 -1.315 RESID 12 (A): CB 21.782 21.782 20.427 1.355 RESID 12 (A): H 8.861 8.861 8.099 0.762 RESID 13 (V): N 121.395 121.395 123.099 -1.704 RESID 13 (V): HA 4.551 4.551 4.390 0.161 RESID 13 (V): CA 61.283 61.283 61.324 -0.041 RESID 13 (V): CB 31.694 31.694 32.064 -0.370 RESID 13 (V): H 8.585 8.585 8.548 0.037 RESID 14 (G): N 117.546 117.546 116.666 0.880 RESID 14 (G): CA 43.384 43.384 45.328 -1.944 RESID 14 (G): H 8.789 8.789 7.808 0.981 RESID 15 (R): N 120.075 120.075 120.298 -0.223 RESID 15 (R): HA 5.110 5.110 4.711 0.399 RESID 15 (R): CA 53.893 53.893 55.293 -1.400 RESID 15 (R): CB 32.756 32.756 32.148 0.608 RESID 15 (R): H 8.299 8.299 8.387 -0.088 RESID 16 (D): N 123.872 123.872 122.934 0.938 RESID 16 (D): HA 4.745 4.745 4.602 0.143 RESID 16 (D): CA 51.371 51.371 52.942 -1.571 RESID 16 (D): CB 40.752 40.752 41.154 -0.402 RESID 16 (D): H 8.619 8.619 8.382 0.237 RESID 17 (S): N 114.309 114.309 113.117 1.192 RESID 17 (S): HA 4.196 4.196 4.205 -0.009 RESID 17 (S): CA 59.950 59.950 60.728 -0.778 RESID 17 (S): CB 61.825 61.825 63.114 -1.290 RESID 17 (S): H 8.624 8.624 8.482 0.142 RESID 18 (S): N 117.903 117.903 115.081 2.822 RESID 18 (S): HA 4.597 4.597 4.443 0.154 RESID 18 (S): CA 57.732 57.732 58.981 -1.249 RESID 18 (S): CB 63.470 63.470 64.352 -0.882 RESID 18 (S): H 8.385 8.385 7.704 0.681 RESID 19 (G): N 109.883 109.883 109.721 0.162 RESID 19 (G): CA 44.171 44.171 44.674 -0.503 RESID 19 (G): H 8.214 8.214 8.757 -0.543 RESID 20 (C): N 122.167 122.167 119.484 2.683 RESID 20 (C): HA 4.488 4.488 4.637 -0.149 RESID 20 (C): CA 58.037 58.037 57.499 0.538 RESID 20 (C): CB 26.685 26.685 29.110 -2.425 RESID 20 (C): H 8.286 8.286 8.090 0.196 RESID 21 (T): N 119.387 119.387 115.052 4.335 RESID 21 (T): HA 4.764 4.764 4.082 0.682 RESID 21 (T): CA 61.953 61.953 63.042 -1.089 RESID 21 (T): CB 68.795 68.795 67.580 1.215 RESID 21 (T): H 8.626 8.626 7.984 0.642 RESID 22 (T): N 116.611 116.611 117.252 -0.641 RESID 22 (T): HA 4.513 4.513 4.737 -0.224 RESID 22 (T): CA 58.918 58.918 60.339 -1.421 RESID 22 (T): CB 71.128 71.128 71.354 -0.226 RESID 22 (T): H 8.343 8.343 7.905 0.438 RESID 23 (L): N 122.893 122.893 126.715 -3.822 RESID 23 (L): HA 4.932 4.932 5.062 -0.130 RESID 23 (L): CA 52.487 52.487 54.227 -1.740 RESID 23 (L): CB 42.265 42.265 43.610 -1.345 RESID 23 (L): H 9.157 9.157 8.637 0.520 RESID 24 (S): N 116.771 116.771 118.203 -1.432 RESID 24 (S): HA 5.173 5.173 4.754 0.419 RESID 24 (S): CA 55.247 55.247 58.134 -2.887 RESID 24 (S): CB 64.841 64.841 64.475 0.366 RESID 24 (S): H 8.656 8.656 8.064 0.592 RESID 25 (I): N 122.747 122.747 125.398 -2.651 RESID 25 (I): HA 4.031 4.031 4.802 -0.771 RESID 25 (I): CA 61.270 61.270 60.554 0.716 RESID 25 (I): CB 34.649 34.649 37.880 -3.231 RESID 25 (I): H 9.023 9.023 8.961 0.062 RESID 26 (Q): N 129.779 129.779 126.844 2.935 RESID 26 (Q): HA 4.429 4.429 4.435 -0.006 RESID 26 (Q): CA 54.587 54.587 56.635 -2.047 RESID 26 (Q): CB 30.276 30.276 29.049 1.227 RESID 26 (Q): H 9.093 9.093 8.555 0.538 RESID 27 (E): N 118.722 118.722 117.762 0.960 RESID 27 (E): CA 54.964 54.964 54.825 0.139 RESID 27 (E): CB 33.022 33.022 33.844 -0.822 RESID 27 (E): H 7.479 7.479 7.814 -0.335 RESID 28 (V): HA 4.443 4.443 4.355 0.088 RESID 28 (V): CA 61.155 61.155 62.030 -0.875 RESID 28 (V): CB 33.680 33.680 31.129 2.551 RESID 29 (T): N 124.459 124.459 118.743 5.716 RESID 29 (T): HA 4.183 4.183 4.448 -0.265 RESID 29 (T): CA 62.474 62.474 63.138 -0.664 RESID 29 (T): CB 68.811 68.811 68.700 0.111 RESID 29 (T): H 8.009 8.009 8.255 -0.246 RESID 30 (Q): N 130.053 130.053 119.696 10.357 RESID 30 (Q): HA 3.522 3.522 4.421 -0.899 RESID 30 (Q): CA 58.886 58.886 55.911 2.975 RESID 30 (Q): CB 27.305 27.305 26.997 0.308 RESID 30 (Q): H 9.321 9.321 8.410 0.911 RESID 31 (T): N 111.234 111.234 108.545 2.689 RESID 31 (T): HA 5.509 5.509 4.808 0.701 RESID 31 (T): CA 58.798 58.798 60.933 -2.135 RESID 31 (T): CB 71.374 71.374 70.022 1.352 RESID 31 (T): H 7.630 7.630 7.505 0.125 RESID 32 (Y): N 121.998 121.998 119.910 2.088 RESID 32 (Y): HA 4.803 4.803 4.900 -0.097 RESID 32 (Y): CA 54.799 54.799 56.182 -1.383 RESID 32 (Y): CB 39.718 39.718 40.713 -0.995 RESID 32 (Y): H 9.359 9.359 7.369 1.990 RESID 33 (T): N 114.039 114.039 116.253 -2.214 RESID 33 (T): HA 4.390 4.390 4.263 0.127 RESID 33 (T): CA 59.896 59.896 62.026 -2.130 RESID 33 (T): CB 69.135 69.135 72.435 -3.300 RESID 33 (T): H 7.985 7.985 8.368 -0.383 RESID 34 (G): N 113.445 113.445 109.324 4.121 RESID 34 (G): CA 44.072 44.072 45.529 -1.457 RESID 34 (G): H 8.698 8.698 8.177 0.521 RESID 35 (S): N 113.837 113.837 116.201 -2.364 RESID 35 (S): HA 4.264 4.264 4.492 -0.228 RESID 35 (S): CA 57.651 57.651 59.505 -1.854 RESID 35 (S): CB 63.056 63.056 63.662 -0.606 RESID 35 (S): H 8.039 8.039 8.315 -0.276 RESID 36 (N): N 119.749 119.749 119.120 0.629 RESID 36 (N): HA 4.584 4.584 4.900 -0.316 RESID 36 (N): CA 52.781 52.781 53.659 -0.878 RESID 36 (N): CB 37.186 37.186 39.092 -1.906 RESID 36 (N): H 8.767 8.767 8.272 0.495 RESID 37 (G): N 110.628 110.628 106.733 3.895 RESID 37 (G): CA 44.585 44.585 44.914 -0.329 RESID 37 (G): H 8.496 8.496 8.016 0.480 RESID 38 (G): N 108.654 108.654 107.657 0.997 RESID 38 (G): CA 44.100 44.100 44.747 -0.647 RESID 38 (G): H 7.955 7.955 7.844 0.111 RESID 39 (A): N 123.326 123.326 125.191 -1.865 RESID 39 (A): HA 4.211 4.211 4.332 -0.121 RESID 39 (A): CA 50.838 50.838 52.036 -1.198 RESID 39 (A): CB 18.729 18.729 20.193 -1.464 RESID 39 (A): H 8.028 8.028 7.680 0.348 RESID 40 (D): N 119.573 119.573 119.613 -0.040 RESID 40 (D): HA 4.387 4.387 4.583 -0.196 RESID 40 (D): CA 53.994 53.994 54.124 -0.130 RESID 40 (D): CB 39.627 39.627 39.200 0.427 RESID 40 (D): H 8.261 8.261 8.381 -0.120 RESID 41 (L): N 123.899 123.899 118.081 5.818 RESID 41 (L): HA 4.442 4.442 4.637 -0.195 RESID 41 (L): CA 52.221 52.221 54.000 -1.779 RESID 41 (L): CB 43.009 43.009 44.586 -1.577 RESID 41 (L): H 8.663 8.663 7.919 0.744 RESID 42 (M): N 119.684 119.684 120.686 -1.002 RESID 42 (M): HA 4.730 4.730 4.362 0.368 RESID 42 (M): CA 54.695 54.695 57.157 -2.462 RESID 42 (M): CB 32.194 32.194 31.369 0.825 RESID 42 (M): H 8.553 8.553 8.605 -0.052 RESID 43 (G): N 113.052 113.052 111.323 1.729 RESID 43 (G): CA 43.378 43.378 46.059 -2.681 RESID 43 (G): H 8.618 8.618 8.379 0.239 RESID 44 (P): HA 4.720 4.720 4.632 0.088 RESID 44 (P): CA 61.231 61.231 64.072 -2.841 RESID 44 (P): CB 31.953 31.953 31.431 0.522 RESID 45 (A): N 120.693 120.693 123.564 -2.871 RESID 45 (A): HA 3.984 3.984 4.185 -0.201 RESID 45 (A): CA 53.804 53.804 54.811 -1.007 RESID 45 (A): CB 17.967 17.967 18.056 -0.089 RESID 45 (A): H 7.524 7.524 7.540 -0.016 RESID 46 (F): N 122.306 122.306 119.197 3.109 RESID 46 (F): HA 3.962 3.962 4.220 -0.258 RESID 46 (F): CA 60.326 60.326 60.436 -0.110 RESID 46 (F): CB 38.620 38.620 38.819 -0.199 RESID 46 (F): H 8.603 8.603 8.446 0.157 RESID 47 (A): N 123.253 123.253 120.700 2.553 RESID 47 (A): HA 4.088 4.088 4.173 -0.085 RESID 47 (A): CA 53.951 53.951 54.100 -0.149 RESID 47 (A): CB 17.647 17.647 18.403 -0.756 RESID 47 (A): H 9.199 9.199 7.742 1.457 RESID 48 (A): N 117.571 117.571 119.762 -2.191 RESID 48 (A): HA 4.303 4.303 4.302 0.001 RESID 48 (A): CA 51.687 51.687 51.757 -0.070 RESID 48 (A): CB 18.772 18.772 19.904 -1.132 RESID 48 (A): H 7.262 7.262 7.513 -0.251 RESID 49 (G): N 103.229 103.229 106.356 -3.127 RESID 49 (G): CA 43.619 43.619 45.009 -1.390 RESID 49 (G): H 7.461 7.461 7.977 -0.516 RESID 50 (L): N 120.470 120.470 121.374 -0.904 RESID 50 (L): HA 3.518 3.518 4.109 -0.591 RESID 50 (L): CA 54.412 54.412 55.525 -1.113 RESID 50 (L): CB 40.955 40.955 41.858 -0.903 RESID 50 (L): H 7.224 7.224 7.434 -0.210 RESID 51 (R): N 119.645 119.645 121.881 -2.236 RESID 51 (R): CA 52.491 52.491 53.772 -1.281 RESID 51 (R): CB 33.816 33.816 34.560 -0.744 RESID 51 (R): H 8.678 8.678 8.314 0.364 RESID 52 (V): N 119.995 119.995 117.672 2.323 RESID 52 (V): HA 3.223 3.223 3.960 -0.737 RESID 52 (V): CA 64.218 64.218 63.714 0.504 RESID 52 (V): CB 30.149 30.149 31.511 -1.362 RESID 52 (V): H 8.482 8.482 8.241 0.241 RESID 53 (G): N 117.052 117.052 114.266 2.786 RESID 53 (G): CA 43.425 43.425 44.885 -1.460 RESID 53 (G): H 9.122 9.122 8.966 0.156 RESID 54 (D): N 124.203 124.203 120.985 3.218 RESID 54 (D): HA 4.833 4.833 4.985 -0.152 RESID 54 (D): CA 54.734 54.734 53.552 1.182 RESID 54 (D): CB 40.279 40.279 42.977 -2.698 RESID 54 (D): H 7.848 7.848 7.731 0.117 RESID 55 (Q): N 121.703 121.703 122.725 -1.022 RESID 55 (Q): HA 4.867 4.867 4.562 0.305 RESID 55 (Q): CA 53.526 53.526 55.653 -2.127 RESID 55 (Q): CB 29.032 29.032 30.090 -1.058 RESID 55 (Q): H 9.158 9.158 8.446 0.712 RESID 56 (L): N 124.733 124.733 126.376 -1.643 RESID 56 (L): HA 4.187 4.187 4.684 -0.497 RESID 56 (L): CA 55.195 55.195 54.115 1.080 RESID 56 (L): CB 42.013 42.013 43.093 -1.080 RESID 56 (L): H 8.770 8.770 7.988 0.782 RESID 57 (V): N 123.383 123.383 119.906 3.477 RESID 57 (V): HA 4.308 4.308 4.329 -0.021 RESID 57 (V): CA 63.143 63.143 62.133 1.010 RESID 57 (V): CB 32.635 32.635 32.994 -0.359 RESID 57 (V): H 8.889 8.889 8.272 0.617 RESID 58 (R): N 118.094 118.094 117.546 0.548 RESID 58 (R): HA 5.338 5.338 3.877 1.461 RESID 58 (R): CA 54.212 54.212 57.518 -3.306 RESID 58 (R): CB 34.613 34.613 29.422 5.191 RESID 58 (R): H 8.531 8.531 7.744 0.787 RESID 59 (F): N 123.332 123.332 115.951 7.381 RESID 59 (F): HA 4.935 4.935 4.665 0.270 RESID 59 (F): CA 56.856 56.856 56.595 0.261 RESID 59 (F): CB 42.971 42.971 41.974 0.997 RESID 59 (F): H 9.295 9.295 7.676 1.619 RESID 60 (A): N 127.537 127.537 126.296 1.241 RESID 60 (A): HA 3.587 3.587 4.092 -0.505 RESID 60 (A): CA 52.374 52.374 53.625 -1.251 RESID 60 (A): CB 15.473 15.473 18.491 -3.018 RESID 60 (A): H 8.356 8.356 8.694 -0.338 RESID 61 (G): N 103.058 103.058 105.186 -2.128 RESID 61 (G): CA 43.787 43.787 43.985 -0.198 RESID 61 (G): H 9.178 9.178 7.890 1.288 RESID 62 (Y): N 120.218 120.218 118.312 1.906 RESID 62 (Y): HA 4.630 4.630 4.183 0.447 RESID 62 (Y): CA 56.577 56.577 58.446 -1.869 RESID 62 (Y): CB 38.892 38.892 35.520 3.372 RESID 62 (Y): H 7.888 7.888 7.176 0.712 RESID 63 (T): N 120.933 120.933 113.254 7.679 RESID 63 (T): HA 4.479 4.479 4.694 -0.215 RESID 63 (T): CA 62.851 62.851 61.159 1.692 RESID 63 (T): CB 67.848 67.848 70.575 -2.727 RESID 63 (T): H 9.108 9.108 7.914 1.194 RESID 64 (V): N 121.039 121.039 123.114 -2.075 RESID 64 (V): HA 4.599 4.599 4.669 -0.070 RESID 64 (V): CA 58.867 58.867 59.773 -0.906 RESID 64 (V): CB 33.004 33.004 35.358 -2.354 RESID 64 (V): H 7.782 7.782 8.562 -0.780 RESID 65 (T): N 114.373 114.373 117.766 -3.393 RESID 65 (T): HA 4.452 4.452 4.290 0.162 RESID 65 (T): CA 60.536 60.536 63.288 -2.752 RESID 65 (T): CB 69.037 69.037 69.359 -0.322 RESID 65 (T): H 9.053 9.053 8.363 0.690 RESID 66 (E): N 115.766 115.766 119.314 -3.548 RESID 66 (E): HA 4.563 4.563 4.528 0.035 RESID 66 (E): CA 53.387 53.387 55.649 -2.262 RESID 66 (E): CB 31.565 31.565 30.877 0.688 RESID 66 (E): H 7.345 7.345 7.795 -0.450 RESID 67 (L): N 124.674 124.674 118.114 6.560 RESID 67 (L): HA 3.934 3.934 4.633 -0.699 RESID 67 (L): CA 57.535 57.535 57.994 -0.459 RESID 67 (L): CB 41.053 41.053 40.881 0.172 RESID 67 (L): H 8.906 8.906 8.467 0.439 RESID 68 (A): N 120.493 120.493 122.047 -1.554 RESID 68 (A): HA 4.136 4.136 4.072 0.064 RESID 68 (A): CA 54.674 54.674 55.108 -0.435 RESID 68 (A): CB 16.521 16.521 17.857 -1.336 RESID 68 (A): H 9.022 9.022 8.590 0.432 RESID 69 (A): N 119.695 119.695 121.419 -1.724 RESID 69 (A): HA 4.162 4.162 4.177 -0.015 RESID 69 (A): CA 54.020 54.020 54.852 -0.832 RESID 69 (A): CB 17.663 17.663 18.397 -0.734 RESID 69 (A): H 7.258 7.258 7.667 -0.409 RESID 70 (F): N 119.274 119.274 118.993 0.281 RESID 70 (F): HA 3.959 3.959 4.127 -0.168 RESID 70 (F): CA 60.960 60.960 61.354 -0.394 RESID 70 (F): CB 38.432 38.432 39.504 -1.072 RESID 70 (F): H 7.769 7.769 7.917 -0.148 RESID 71 (N): N 117.363 117.363 118.337 -0.974 RESID 71 (N): HA 4.102 4.102 4.692 -0.590 RESID 71 (N): CA 54.697 54.697 56.100 -1.403 RESID 71 (N): CB 36.073 36.073 38.884 -2.811 RESID 71 (N): H 8.801 8.801 8.883 -0.082 RESID 72 (T): N 119.746 119.746 117.563 2.183 RESID 72 (T): HA 4.220 4.220 4.060 0.160 RESID 72 (T): CA 65.927 65.927 66.731 -0.804 RESID 72 (T): CB 67.600 67.600 68.481 -0.881 RESID 72 (T): H 8.109 8.109 8.136 -0.027 RESID 73 (V): N 123.156 123.156 121.026 2.130 RESID 73 (V): HA 3.455 3.455 3.494 -0.039 RESID 73 (V): CA 66.156 66.156 66.579 -0.423 RESID 73 (V): CB 30.336 30.336 30.766 -0.430 RESID 73 (V): H 7.744 7.744 7.901 -0.157 RESID 74 (V): N 120.420 120.420 118.819 1.601 RESID 74 (V): HA 3.366 3.366 3.408 -0.042 RESID 74 (V): CA 65.598 65.598 65.706 -0.108 RESID 74 (V): CB 30.485 30.485 30.434 0.051 RESID 74 (V): H 8.154 8.154 7.513 0.641 RESID 75 (A): N 120.206 120.206 122.133 -1.927 RESID 75 (A): HA 3.995 3.995 4.100 -0.105 RESID 75 (A): CA 53.999 53.999 55.280 -1.281 RESID 75 (A): CB 16.964 16.964 18.609 -1.645 RESID 75 (A): H 7.788 7.788 8.401 -0.613 RESID 76 (R): N 114.701 114.701 116.088 -1.387 RESID 76 (R): HA 4.085 4.085 4.341 -0.256 RESID 76 (R): CA 56.982 56.982 57.434 -0.452 RESID 76 (R): CB 30.684 30.684 29.770 0.914 RESID 76 (R): H 7.705 7.705 8.257 -0.552 RESID 77 (H): N 112.695 112.695 117.501 -4.806 RESID 77 (H): HA 4.810 4.810 4.501 0.309 RESID 77 (H): CA 56.161 56.161 56.785 -0.624 RESID 77 (H): CB 31.033 31.033 30.657 0.376 RESID 77 (H): H 8.123 8.123 7.953 0.170 RESID 78 (V): N 119.219 119.219 118.435 0.784 RESID 78 (V): HA 3.893 3.893 3.649 0.244 RESID 78 (V): CA 63.565 63.565 63.053 0.512 RESID 78 (V): CB 29.128 29.128 30.819 -1.691 RESID 78 (V): H 8.034 8.034 7.754 0.280 RESID 79 (R): N 126.908 126.908 121.430 5.478 RESID 79 (R): CA 51.361 51.361 54.862 -3.501 RESID 79 (R): CB 30.191 30.191 30.593 -0.402 RESID 79 (R): H 7.023 7.023 7.907 -0.884 RESID 80 (P): HA 4.025 4.025 4.343 -0.318 RESID 80 (P): CA 63.570 63.570 63.252 0.318 RESID 80 (P): CB 31.212 31.212 30.885 0.327 RESID 81 (S): N 115.039 115.039 116.505 -1.466 RESID 81 (S): HA 4.047 4.047 4.077 -0.030 RESID 81 (S): CA 60.713 60.713 59.387 1.326 RESID 81 (S): H 8.210 8.210 8.302 -0.092 RESID 82 (A): N 123.546 123.546 124.133 -0.587 RESID 82 (A): HA 4.346 4.346 4.629 -0.283 RESID 82 (A): CA 51.506 51.506 51.093 0.413 RESID 82 (A): CB 19.095 19.095 21.469 -2.374 RESID 82 (A): H 7.770 7.770 7.485 0.285 RESID 83 (S): N 116.753 116.753 118.703 -1.950 RESID 83 (S): HA 5.129 5.129 5.427 -0.298 RESID 83 (S): CA 56.582 56.582 56.332 0.250 RESID 83 (S): CB 62.554 62.554 63.256 -0.702 RESID 83 (S): H 8.524 8.524 8.486 0.038 RESID 84 (I): N 126.985 126.985 120.330 6.655 RESID 84 (I): CA 54.786 54.786 57.487 -2.701 RESID 84 (I): CB 38.424 38.424 38.634 -0.210 RESID 84 (I): H 9.599 9.599 8.064 1.535 RESID 85 (P): HA 4.945 4.945 4.470 0.475 RESID 85 (P): CA 61.554 61.554 62.811 -1.257 RESID 85 (P): CB 31.427 31.427 31.189 0.237 RESID 86 (V): N 123.811 123.811 126.840 -3.029 RESID 86 (V): HA 4.849 4.849 4.350 0.499 RESID 86 (V): CA 59.773 59.773 60.913 -1.139 RESID 86 (V): CB 34.644 34.644 34.752 -0.108 RESID 86 (V): H 9.033 9.033 7.936 1.097 RESID 87 (V): N 127.839 127.839 127.128 0.711 RESID 87 (V): HA 4.972 4.972 4.193 0.779 RESID 87 (V): CA 60.693 60.693 62.430 -1.737 RESID 87 (V): CB 32.418 32.418 32.349 0.069 RESID 87 (V): H 9.132 9.132 8.674 0.458 RESID 88 (F): N 127.301 127.301 128.531 -1.230 RESID 88 (F): HA 5.618 5.618 5.631 -0.013 RESID 88 (F): CA 54.211 54.211 55.114 -0.903 RESID 88 (F): CB 41.002 41.002 43.190 -2.188 RESID 88 (F): H 9.248 9.248 8.247 1.001 RESID 89 (S): N 113.734 113.734 116.491 -2.757 RESID 89 (S): HA 5.336 5.336 4.547 0.789 RESID 89 (S): CA 54.452 54.452 56.645 -2.193 RESID 89 (S): CB 64.474 64.474 66.317 -1.843 RESID 89 (S): H 9.689 9.689 7.998 1.691 RESID 90 (R): N 128.114 128.114 124.215 3.899 RESID 90 (R): HA 4.747 4.747 4.512 0.235 RESID 90 (R): CA 54.122 54.122 55.104 -0.982 RESID 90 (R): CB 32.336 32.336 31.005 1.331 RESID 90 (R): H 8.561 8.561 7.766 0.795 RESID 91 (D): N 129.790 129.790 122.949 6.841 RESID 91 (D): HA 4.269 4.269 4.354 -0.085 RESID 91 (D): CA 54.501 54.501 55.127 -0.626 RESID 91 (D): CB 39.081 39.081 39.023 0.059 RESID 91 (D): H 9.461 9.461 8.508 0.953 RESID 92 (G): N 102.404 102.404 102.727 -0.323 RESID 92 (G): CA 44.305 44.305 45.084 -0.779 RESID 92 (G): H 8.391 8.391 8.130 0.261 RESID 93 (V): N 123.090 123.090 121.531 1.559 RESID 93 (V): HA 4.002 4.002 3.868 0.134 RESID 93 (V): CA 61.266 61.266 62.860 -1.594 RESID 93 (V): CB 31.818 31.818 32.586 -0.768 RESID 93 (V): H 7.682 7.682 6.837 0.845 RESID 94 (V): N 128.414 128.414 126.804 1.610 RESID 94 (V): HA 4.134 4.134 4.014 0.120 RESID 94 (V): CA 62.340 62.340 61.317 1.023 RESID 94 (V): CB 30.116 30.116 32.093 -1.977 RESID 94 (V): H 8.400 8.400 8.094 0.306 RESID 95 (M): N 129.196 129.196 128.816 0.380 RESID 95 (M): HA 4.352 4.352 4.976 -0.624 RESID 95 (M): CA 53.674 53.674 54.266 -0.592 RESID 95 (M): CB 36.104 36.104 37.410 -1.306 RESID 95 (M): H 9.100 9.100 8.480 0.620 RESID 96 (S): N 111.540 111.540 116.757 -5.217 RESID 96 (S): HA 5.469 5.469 4.932 0.537 RESID 96 (S): CA 55.830 55.830 57.570 -1.740 RESID 96 (S): CB 65.471 65.471 64.747 0.724 RESID 96 (S): H 8.004 8.004 8.423 -0.419 RESID 97 (A): N 124.079 124.079 128.222 -4.143 RESID 97 (A): HA 4.788 4.788 4.779 0.009 RESID 97 (A): CA 50.399 50.399 51.989 -1.590 RESID 97 (A): CB 22.544 22.544 22.061 0.483 RESID 97 (A): H 9.145 9.145 8.214 0.931 RESID 98 (T): N 117.342 117.342 117.764 -0.422 RESID 98 (T): HA 4.823 4.823 4.739 0.084 RESID 98 (T): CA 61.053 61.053 61.550 -0.497 RESID 98 (T): CB 69.913 69.913 69.691 0.222 RESID 98 (T): H 8.754 8.754 8.316 0.438 RESID 99 (I): N 125.689 125.689 128.368 -2.679 RESID 99 (I): HA 4.111 4.111 4.251 -0.140 RESID 99 (I): CA 59.369 59.369 60.846 -1.477 RESID 99 (I): CB 39.691 39.691 38.369 1.322 RESID 99 (I): H 8.868 8.868 8.174 0.694 RESID 100 (V): N 129.871 129.871 126.890 2.981 RESID 100 (V): HA 4.666 4.666 4.546 0.120 RESID 100 (V): CA 60.867 60.867 60.227 0.640 RESID 100 (V): CB 29.610 29.610 30.283 -0.673 RESID 100 (V): H 8.818 8.818 8.611 0.207 RESID 101 (V): N 128.299 128.299 127.786 0.513 RESID 101 (V): HA 3.369 3.369 4.203 -0.834 RESID 101 (V): CA 64.327 64.327 62.420 1.907 RESID 101 (V): CB 30.974 30.974 31.764 -0.790 RESID 101 (V): H 8.795 8.795 7.658 1.137 RESID 102 (G): N 115.466 115.466 115.131 0.335 RESID 102 (G): CA 43.680 43.680 44.433 -0.753 RESID 102 (G): H 8.393 8.393 8.434 -0.041 RESID 103 (E): N 119.459 119.459 123.796 -4.337 RESID 103 (E): HA 4.955 4.955 4.512 0.443 RESID 103 (E): CA 54.746 54.746 56.188 -1.442 RESID 103 (E): CB 32.201 32.201 30.404 1.797 RESID 103 (E): H 8.386 8.386 7.992 0.394 RESID 104 (L): N 123.881 123.881 123.302 0.579 RESID 104 (L): HA 4.700 4.700 4.162 0.538 RESID 104 (L): CA 52.567 52.567 55.308 -2.741 RESID 104 (L): CB 44.058 44.058 40.933 3.125 RESID 104 (L): H 8.735 8.735 8.126 0.609 N HA C CA CB H RESID 3 (T): -4.586 0.181 ----- -2.518 0.039 -0.252 RESID 4 (R): -2.903 ----- ----- ----- ----- 0.045 RESID 5 (P): ----- -0.082 ----- 1.525 1.229 ----- RESID 6 (Y): -2.126 0.040 ----- -1.314 -0.426 -0.593 RESID 7 (L): 4.596 ----- ----- ----- 0.283 0.221 RESID 8 (G): ----- ----- ----- 0.918 ----- ----- RESID 9 (F): -0.541 0.327 ----- -1.075 -1.367 -0.226 RESID 10 (R): -3.180 0.010 ----- -1.788 1.447 -0.377 RESID 11 (V): -1.757 0.055 ----- -2.016 0.252 0.079 RESID 12 (A): -8.233 -0.189 ----- -1.315 1.355 0.762 RESID 13 (V): -1.704 0.161 ----- -0.041 -0.370 0.037 RESID 14 (G): 0.880 ----- ----- -1.944 ----- 0.981 RESID 15 (R): -0.223 0.399 ----- -1.400 0.608 -0.088 RESID 16 (D): 0.938 0.143 ----- -1.571 -0.402 0.237 RESID 17 (S): 1.192 -0.009 ----- -0.778 -1.290 0.142 RESID 18 (S): 2.822 0.154 ----- -1.249 -0.882 0.681 RESID 19 (G): 0.162 ----- ----- -0.503 ----- -0.543 RESID 20 (C): 2.683 -0.149 ----- 0.538 -2.425 0.196 RESID 21 (T): 4.335 0.682 ----- -1.089 1.215 0.642 RESID 22 (T): -0.641 -0.224 ----- -1.421 -0.226 0.438 RESID 23 (L): -3.822 -0.130 ----- -1.740 -1.345 0.520 RESID 24 (S): -1.432 0.419 ----- -2.887 0.366 0.592 RESID 25 (I): -2.651 -0.771 ----- 0.716 -3.231 0.062 RESID 26 (Q): 2.935 -0.006 ----- -2.047 1.227 0.538 RESID 27 (E): 0.960 ----- ----- 0.139 -0.822 -0.335 RESID 28 (V): ----- 0.088 ----- -0.875 2.551 ----- RESID 29 (T): 5.716 -0.265 ----- -0.664 0.111 -0.246 RESID 30 (Q): 10.357 -0.899 ----- 2.975 0.308 0.911 RESID 31 (T): 2.689 0.701 ----- -2.135 1.352 0.125 RESID 32 (Y): 2.088 -0.097 ----- -1.383 -0.995 1.990 RESID 33 (T): -2.214 0.127 ----- -2.130 -3.300 -0.383 RESID 34 (G): 4.121 ----- ----- -1.457 ----- 0.521 RESID 35 (S): -2.364 -0.228 ----- -1.854 -0.606 -0.276 RESID 36 (N): 0.629 -0.316 ----- -0.878 -1.906 0.495 RESID 37 (G): 3.895 ----- ----- -0.329 ----- 0.480 RESID 38 (G): 0.997 ----- ----- -0.647 ----- 0.111 RESID 39 (A): -1.865 -0.121 ----- -1.198 -1.464 0.348 RESID 40 (D): -0.040 -0.196 ----- -0.130 0.427 -0.120 RESID 41 (L): 5.818 -0.195 ----- -1.779 -1.577 0.744 RESID 42 (M): -1.002 0.368 ----- -2.462 0.825 -0.052 RESID 43 (G): 1.729 ----- ----- -2.681 ----- 0.239 RESID 44 (P): ----- 0.088 ----- -2.841 0.522 ----- RESID 45 (A): -2.871 -0.201 ----- -1.007 -0.089 -0.016 RESID 46 (F): 3.109 -0.258 ----- -0.110 -0.199 0.157 RESID 47 (A): 2.553 -0.085 ----- -0.149 -0.756 1.457 RESID 48 (A): -2.191 0.001 ----- -0.070 -1.132 -0.251 RESID 49 (G): -3.127 ----- ----- -1.390 ----- -0.516 RESID 50 (L): -0.904 -0.591 ----- -1.113 -0.903 -0.210 RESID 51 (R): -2.236 ----- ----- -1.281 -0.744 0.364 RESID 52 (V): 2.323 -0.737 ----- 0.504 -1.362 0.241 RESID 53 (G): 2.786 ----- ----- -1.460 ----- 0.156 RESID 54 (D): 3.218 -0.152 ----- 1.182 -2.698 0.117 RESID 55 (Q): -1.022 0.305 ----- -2.127 -1.058 0.712 RESID 56 (L): -1.643 -0.497 ----- 1.080 -1.080 0.782 RESID 57 (V): 3.477 -0.021 ----- 1.010 -0.359 0.617 RESID 58 (R): 0.548 1.461 ----- -3.306 5.191 0.787 RESID 59 (F): 7.381 0.270 ----- 0.261 0.997 1.619 RESID 60 (A): 1.241 -0.505 ----- -1.251 -3.018 -0.338 RESID 61 (G): -2.128 ----- ----- -0.198 ----- 1.288 RESID 62 (Y): 1.906 0.447 ----- -1.869 3.372 0.712 RESID 63 (T): 7.679 -0.215 ----- 1.692 -2.727 1.194 RESID 64 (V): -2.075 -0.070 ----- -0.906 -2.354 -0.780 RESID 65 (T): -3.393 0.162 ----- -2.752 -0.322 0.690 RESID 66 (E): -3.548 0.035 ----- -2.262 0.688 -0.450 RESID 67 (L): 6.560 -0.699 ----- -0.459 0.172 0.439 RESID 68 (A): -1.554 0.064 ----- -0.435 -1.336 0.432 RESID 69 (A): -1.724 -0.015 ----- -0.832 -0.734 -0.409 RESID 70 (F): 0.281 -0.168 ----- -0.394 -1.072 -0.148 RESID 71 (N): -0.974 -0.590 ----- -1.403 -2.811 -0.082 RESID 72 (T): 2.183 0.160 ----- -0.804 -0.881 -0.027 RESID 73 (V): 2.130 -0.039 ----- -0.423 -0.430 -0.157 RESID 74 (V): 1.601 -0.042 ----- -0.108 0.051 0.641 RESID 75 (A): -1.927 -0.105 ----- -1.281 -1.645 -0.613 RESID 76 (R): -1.387 -0.256 ----- -0.452 0.914 -0.552 RESID 77 (H): -4.806 0.309 ----- -0.624 0.376 0.170 RESID 78 (V): 0.784 0.244 ----- 0.512 -1.691 0.280 RESID 79 (R): 5.478 ----- ----- -3.501 -0.402 -0.884 RESID 80 (P): ----- -0.318 ----- 0.318 0.327 ----- RESID 81 (S): -1.466 -0.030 ----- 1.326 ----- -0.092 RESID 82 (A): -0.587 -0.283 ----- 0.413 -2.374 0.285 RESID 83 (S): -1.950 -0.298 ----- 0.250 -0.702 0.038 RESID 84 (I): 6.655 ----- ----- -2.701 -0.210 1.535 RESID 85 (P): ----- 0.475 ----- -1.257 0.237 ----- RESID 86 (V): -3.029 0.499 ----- -1.139 -0.108 1.097 RESID 87 (V): 0.711 0.779 ----- -1.737 0.069 0.458 RESID 88 (F): -1.230 -0.013 ----- -0.903 -2.188 1.001 RESID 89 (S): -2.757 0.789 ----- -2.193 -1.843 1.691 RESID 90 (R): 3.899 0.235 ----- -0.982 1.331 0.795 RESID 91 (D): 6.841 -0.085 ----- -0.626 0.059 0.953 RESID 92 (G): -0.323 ----- ----- -0.779 ----- 0.261 RESID 93 (V): 1.559 0.134 ----- -1.594 -0.768 0.845 RESID 94 (V): 1.610 0.120 ----- 1.023 -1.977 0.306 RESID 95 (M): 0.380 -0.624 ----- -0.592 -1.306 0.620 RESID 96 (S): -5.217 0.537 ----- -1.740 0.724 -0.419 RESID 97 (A): -4.143 0.009 ----- -1.590 0.483 0.931 RESID 98 (T): -0.422 0.084 ----- -0.497 0.222 0.438 RESID 99 (I): -2.679 -0.140 ----- -1.477 1.322 0.694 RESID 100 (V): 2.981 0.120 ----- 0.640 -0.673 0.207 RESID 101 (V): 0.513 -0.834 ----- 1.907 -0.790 1.137 RESID 102 (G): 0.335 ----- ----- -0.753 ----- -0.041 RESID 103 (E): -4.337 0.443 ----- -1.442 1.797 0.394 RESID 104 (L): 0.579 0.538 ----- -2.741 3.125 0.609 DATA CS_STAT_INFO N RMS: 3.249 ppm Count: 97 Average Difference: -0.369 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 107 Average Difference: -0.007 +/- 0.404 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: 1.491 ppm Count: 101 Average Difference: 0.886 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 89 Average Difference: 0.353 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 97 Average Difference: -0.310 +/- 0.570 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 119.402 3.209 RESID 2 (L): HA 4.392 4.392 4.576 -0.184 RESID 2 (L): CA 54.332 54.332 55.036 -0.704 RESID 2 (L): CB 41.317 41.317 45.989 -4.672 RESID 2 (L): H 8.535 8.535 8.382 0.153 RESID 3 (T): N 112.475 112.475 113.274 -0.799 RESID 3 (T): HA 4.777 4.777 4.531 0.246 RESID 3 (T): CA 59.259 59.259 60.140 -0.881 RESID 3 (T): CB 70.185 70.185 70.058 0.126 RESID 3 (T): H 7.903 7.903 8.081 -0.178 RESID 4 (R): N 120.183 120.183 123.671 -3.488 RESID 4 (R): H 8.809 8.809 8.511 0.298 RESID 5 (P): HA 4.372 4.372 4.354 0.018 RESID 5 (P): CA 65.017 65.017 64.706 0.312 RESID 5 (P): CB 31.588 31.588 32.243 -0.655 RESID 6 (Y): N 120.727 120.727 118.592 2.135 RESID 6 (Y): HA 4.634 4.634 4.623 0.011 RESID 6 (Y): CA 56.076 56.076 57.079 -1.003 RESID 6 (Y): CB 41.054 41.054 41.159 -0.105 RESID 6 (Y): H 7.530 7.530 7.602 -0.072 RESID 7 (L): N 126.575 126.575 121.476 5.099 RESID 7 (L): CB 42.407 42.407 42.267 0.140 RESID 7 (L): H 8.500 8.500 7.896 0.604 RESID 8 (G): CA 45.707 45.707 44.870 0.837 RESID 9 (F): N 114.612 114.612 115.390 -0.778 RESID 9 (F): HA 5.358 5.358 5.076 0.282 RESID 9 (F): CA 55.262 55.262 55.877 -0.615 RESID 9 (F): CB 39.454 39.454 40.894 -1.440 RESID 9 (F): H 7.102 7.102 7.571 -0.469 RESID 10 (R): N 117.800 117.800 119.912 -2.112 RESID 10 (R): HA 4.671 4.671 4.570 0.101 RESID 10 (R): CA 53.399 53.399 54.596 -1.196 RESID 10 (R): CB 33.815 33.815 33.363 0.452 RESID 10 (R): H 8.206 8.206 8.526 -0.320 RESID 11 (V): N 117.216 117.216 115.564 1.652 RESID 11 (V): HA 5.167 5.167 4.988 0.179 RESID 11 (V): CA 58.190 58.190 61.053 -2.863 RESID 11 (V): CB 33.875 33.875 34.923 -1.048 RESID 11 (V): H 8.601 8.601 8.207 0.394 RESID 12 (A): N 123.025 123.025 130.549 -7.524 RESID 12 (A): HA 4.580 4.580 4.772 -0.192 RESID 12 (A): CA 49.543 49.543 50.894 -1.351 RESID 12 (A): CB 21.782 21.782 20.323 1.459 RESID 12 (A): H 8.861 8.861 8.057 0.804 RESID 13 (V): N 121.395 121.395 124.177 -2.782 RESID 13 (V): HA 4.551 4.551 4.107 0.444 RESID 13 (V): CA 61.283 61.283 61.505 -0.222 RESID 13 (V): CB 31.694 31.694 32.152 -0.458 RESID 13 (V): H 8.585 8.585 8.617 -0.032 RESID 14 (G): N 117.546 117.546 117.215 0.331 RESID 14 (G): CA 43.384 43.384 45.291 -1.907 RESID 14 (G): H 8.789 8.789 8.078 0.711 RESID 15 (R): N 120.075 120.075 120.456 -0.381 RESID 15 (R): HA 5.110 5.110 4.718 0.392 RESID 15 (R): CA 53.893 53.893 54.878 -0.985 RESID 15 (R): CB 32.756 32.756 32.654 0.102 RESID 15 (R): H 8.299 8.299 8.391 -0.092 RESID 16 (D): N 123.872 123.872 121.191 2.681 RESID 16 (D): HA 4.745 4.745 4.718 0.027 RESID 16 (D): CA 51.371 51.371 53.131 -1.760 RESID 16 (D): CB 40.752 40.752 41.526 -0.774 RESID 16 (D): H 8.619 8.619 8.397 0.222 RESID 17 (S): N 114.309 114.309 114.234 0.075 RESID 17 (S): HA 4.196 4.196 4.299 -0.103 RESID 17 (S): CA 59.950 59.950 60.259 -0.309 RESID 17 (S): CB 61.825 61.825 63.379 -1.554 RESID 17 (S): H 8.624 8.624 8.419 0.205 RESID 18 (S): N 117.903 117.903 116.454 1.449 RESID 18 (S): HA 4.597 4.597 4.425 0.172 RESID 18 (S): CA 57.732 57.732 59.147 -1.415 RESID 18 (S): CB 63.470 63.470 64.633 -1.163 RESID 18 (S): H 8.385 8.385 7.839 0.546 RESID 19 (G): N 109.883 109.883 111.607 -1.724 RESID 19 (G): CA 44.171 44.171 44.682 -0.511 RESID 19 (G): H 8.214 8.214 8.835 -0.621 RESID 20 (C): N 122.167 122.167 118.655 3.512 RESID 20 (C): HA 4.488 4.488 4.686 -0.198 RESID 20 (C): CA 58.037 58.037 57.556 0.481 RESID 20 (C): CB 26.685 26.685 30.623 -3.938 RESID 20 (C): H 8.286 8.286 8.280 0.006 RESID 21 (T): N 119.387 119.387 116.683 2.704 RESID 21 (T): HA 4.764 4.764 4.068 0.696 RESID 21 (T): CA 61.953 61.953 63.863 -1.910 RESID 21 (T): CB 68.795 68.795 66.914 1.881 RESID 21 (T): H 8.626 8.626 7.865 0.761 RESID 22 (T): N 116.611 116.611 115.954 0.657 RESID 22 (T): HA 4.513 4.513 4.736 -0.223 RESID 22 (T): CA 58.918 58.918 59.742 -0.824 RESID 22 (T): CB 71.128 71.128 70.722 0.407 RESID 22 (T): H 8.343 8.343 7.779 0.564 RESID 23 (L): N 122.893 122.893 123.909 -1.016 RESID 23 (L): HA 4.932 4.932 5.039 -0.107 RESID 23 (L): CA 52.487 52.487 53.794 -1.307 RESID 23 (L): CB 42.265 42.265 44.773 -2.508 RESID 23 (L): H 9.157 9.157 8.617 0.540 RESID 24 (S): N 116.771 116.771 116.505 0.266 RESID 24 (S): HA 5.173 5.173 4.895 0.278 RESID 24 (S): CA 55.247 55.247 57.103 -1.857 RESID 24 (S): CB 64.841 64.841 64.634 0.207 RESID 24 (S): H 8.656 8.656 8.126 0.530 RESID 25 (I): N 122.747 122.747 125.310 -2.563 RESID 25 (I): HA 4.031 4.031 4.516 -0.485 RESID 25 (I): CA 61.270 61.270 59.267 2.003 RESID 25 (I): CB 34.649 34.649 36.161 -1.512 RESID 25 (I): H 9.023 9.023 8.940 0.083 RESID 26 (Q): N 129.779 129.779 126.889 2.890 RESID 26 (Q): HA 4.429 4.429 4.485 -0.056 RESID 26 (Q): CA 54.587 54.587 56.851 -2.264 RESID 26 (Q): CB 30.276 30.276 29.334 0.942 RESID 26 (Q): H 9.093 9.093 8.567 0.526 RESID 27 (E): N 118.722 118.722 117.808 0.914 RESID 27 (E): CA 54.964 54.964 54.770 0.194 RESID 27 (E): CB 33.022 33.022 33.810 -0.788 RESID 27 (E): H 7.479 7.479 7.838 -0.359 RESID 28 (V): HA 4.443 4.443 4.367 0.076 RESID 28 (V): CA 61.155 61.155 61.600 -0.445 RESID 28 (V): CB 33.680 33.680 31.425 2.255 RESID 29 (T): N 124.459 124.459 117.221 7.238 RESID 29 (T): HA 4.183 4.183 4.187 -0.004 RESID 29 (T): CA 62.474 62.474 64.548 -2.074 RESID 29 (T): CB 68.811 68.811 68.639 0.172 RESID 29 (T): H 8.009 8.009 8.199 -0.190 RESID 30 (Q): N 130.053 130.053 118.158 11.895 RESID 30 (Q): HA 3.522 3.522 4.286 -0.764 RESID 30 (Q): CA 58.886 58.886 58.195 0.691 RESID 30 (Q): CB 27.305 27.305 28.655 -1.350 RESID 30 (Q): H 9.321 9.321 8.531 0.790 RESID 31 (T): N 111.234 111.234 111.810 -0.576 RESID 31 (T): HA 5.509 5.509 4.136 1.373 RESID 31 (T): CA 58.798 58.798 62.360 -3.562 RESID 31 (T): CB 71.374 71.374 67.462 3.912 RESID 31 (T): H 7.630 7.630 7.565 0.065 RESID 32 (Y): N 121.998 121.998 126.395 -4.397 RESID 32 (Y): HA 4.803 4.803 4.695 0.108 RESID 32 (Y): CA 54.799 54.799 57.816 -3.017 RESID 32 (Y): CB 39.718 39.718 42.191 -2.473 RESID 32 (Y): H 9.359 9.359 8.453 0.906 RESID 33 (T): N 114.039 114.039 113.548 0.491 RESID 33 (T): HA 4.390 4.390 4.662 -0.273 RESID 33 (T): CA 59.896 59.896 60.842 -0.946 RESID 33 (T): CB 69.135 69.135 71.495 -2.360 RESID 33 (T): H 7.985 7.985 9.194 -1.209 RESID 34 (G): N 113.445 113.445 106.939 6.506 RESID 34 (G): CA 44.072 44.072 45.693 -1.621 RESID 34 (G): H 8.698 8.698 7.950 0.748 RESID 35 (S): N 113.837 113.837 114.185 -0.348 RESID 35 (S): HA 4.264 4.264 4.128 0.136 RESID 35 (S): CA 57.651 57.651 60.821 -3.170 RESID 35 (S): CB 63.056 63.056 63.218 -0.162 RESID 35 (S): H 8.039 8.039 8.533 -0.494 RESID 36 (N): N 119.749 119.749 119.993 -0.244 RESID 36 (N): HA 4.584 4.584 4.865 -0.281 RESID 36 (N): CA 52.781 52.781 54.003 -1.222 RESID 36 (N): CB 37.186 37.186 39.066 -1.880 RESID 36 (N): H 8.767 8.767 8.309 0.458 RESID 37 (G): N 110.628 110.628 106.411 4.217 RESID 37 (G): CA 44.585 44.585 45.207 -0.622 RESID 37 (G): H 8.496 8.496 7.765 0.731 RESID 38 (G): N 108.654 108.654 106.029 2.625 RESID 38 (G): CA 44.100 44.100 45.434 -1.334 RESID 38 (G): H 7.955 7.955 7.911 0.044 RESID 39 (A): N 123.326 123.326 122.852 0.474 RESID 39 (A): HA 4.211 4.211 4.011 0.200 RESID 39 (A): CA 50.838 50.838 53.039 -2.201 RESID 39 (A): CB 18.729 18.729 17.245 1.484 RESID 39 (A): H 8.028 8.028 7.894 0.134 RESID 40 (D): N 119.573 119.573 115.429 4.144 RESID 40 (D): HA 4.387 4.387 4.209 0.178 RESID 40 (D): CA 53.994 53.994 55.076 -1.082 RESID 40 (D): CB 39.627 39.627 39.622 0.005 RESID 40 (D): H 8.261 8.261 8.242 0.019 RESID 41 (L): N 123.899 123.899 122.409 1.490 RESID 41 (L): HA 4.442 4.442 4.440 0.002 RESID 41 (L): CA 52.221 52.221 54.248 -2.027 RESID 41 (L): CB 43.009 43.009 45.319 -2.310 RESID 41 (L): H 8.663 8.663 8.235 0.428 RESID 42 (M): N 119.684 119.684 123.952 -4.268 RESID 42 (M): HA 4.730 4.730 4.382 0.348 RESID 42 (M): CA 54.695 54.695 57.222 -2.527 RESID 42 (M): CB 32.194 32.194 32.546 -0.352 RESID 42 (M): H 8.553 8.553 8.501 0.052 RESID 43 (G): N 113.052 113.052 111.011 2.041 RESID 43 (G): CA 43.378 43.378 46.110 -2.732 RESID 43 (G): H 8.618 8.618 8.403 0.215 RESID 44 (P): HA 4.720 4.720 4.563 0.157 RESID 44 (P): CA 61.231 61.231 64.046 -2.815 RESID 44 (P): CB 31.953 31.953 31.609 0.344 RESID 45 (A): N 120.693 120.693 122.997 -2.304 RESID 45 (A): HA 3.984 3.984 4.184 -0.200 RESID 45 (A): CA 53.804 53.804 54.378 -0.574 RESID 45 (A): CB 17.967 17.967 18.617 -0.650 RESID 45 (A): H 7.524 7.524 7.848 -0.324 RESID 46 (F): N 122.306 122.306 120.206 2.100 RESID 46 (F): HA 3.962 3.962 4.122 -0.160 RESID 46 (F): CA 60.326 60.326 60.538 -0.212 RESID 46 (F): CB 38.620 38.620 39.161 -0.541 RESID 46 (F): H 8.603 8.603 8.317 0.286 RESID 47 (A): N 123.253 123.253 121.168 2.085 RESID 47 (A): HA 4.088 4.088 4.254 -0.166 RESID 47 (A): CA 53.951 53.951 54.010 -0.059 RESID 47 (A): CB 17.647 17.647 18.487 -0.840 RESID 47 (A): H 9.199 9.199 7.686 1.513 RESID 48 (A): N 117.571 117.571 119.049 -1.478 RESID 48 (A): HA 4.303 4.303 4.401 -0.098 RESID 48 (A): CA 51.687 51.687 51.826 -0.139 RESID 48 (A): CB 18.772 18.772 20.253 -1.481 RESID 48 (A): H 7.262 7.262 7.497 -0.235 RESID 49 (G): N 103.229 103.229 107.697 -4.468 RESID 49 (G): CA 43.619 43.619 44.831 -1.212 RESID 49 (G): H 7.461 7.461 7.911 -0.450 RESID 50 (L): N 120.470 120.470 122.083 -1.613 RESID 50 (L): HA 3.518 3.518 4.155 -0.637 RESID 50 (L): CA 54.412 54.412 56.073 -1.661 RESID 50 (L): CB 40.955 40.955 42.122 -1.167 RESID 50 (L): H 7.224 7.224 7.647 -0.423 RESID 51 (R): N 119.645 119.645 123.575 -3.930 RESID 51 (R): CA 52.491 52.491 53.855 -1.364 RESID 51 (R): CB 33.816 33.816 34.763 -0.947 RESID 51 (R): H 8.678 8.678 8.100 0.578 RESID 52 (V): N 119.995 119.995 118.004 1.991 RESID 52 (V): HA 3.223 3.223 3.908 -0.685 RESID 52 (V): CA 64.218 64.218 63.927 0.291 RESID 52 (V): CB 30.149 30.149 31.410 -1.261 RESID 52 (V): H 8.482 8.482 8.263 0.219 RESID 53 (G): N 117.052 117.052 114.208 2.844 RESID 53 (G): CA 43.425 43.425 44.921 -1.496 RESID 53 (G): H 9.122 9.122 8.941 0.181 RESID 54 (D): N 124.203 124.203 121.161 3.042 RESID 54 (D): HA 4.833 4.833 4.981 -0.148 RESID 54 (D): CA 54.734 54.734 53.808 0.926 RESID 54 (D): CB 40.279 40.279 42.224 -1.945 RESID 54 (D): H 7.848 7.848 7.819 0.029 RESID 55 (Q): N 121.703 121.703 122.195 -0.492 RESID 55 (Q): HA 4.867 4.867 4.770 0.097 RESID 55 (Q): CA 53.526 53.526 55.788 -2.261 RESID 55 (Q): CB 29.032 29.032 29.675 -0.643 RESID 55 (Q): H 9.158 9.158 8.311 0.847 RESID 56 (L): N 124.733 124.733 126.471 -1.738 RESID 56 (L): HA 4.187 4.187 4.717 -0.530 RESID 56 (L): CA 55.195 55.195 53.568 1.627 RESID 56 (L): CB 42.013 42.013 41.177 0.836 RESID 56 (L): H 8.770 8.770 8.352 0.418 RESID 57 (V): N 123.383 123.383 120.575 2.808 RESID 57 (V): HA 4.308 4.308 4.796 -0.488 RESID 57 (V): CA 63.143 63.143 59.589 3.554 RESID 57 (V): CB 32.635 32.635 34.484 -1.849 RESID 57 (V): H 8.889 8.889 8.021 0.868 RESID 58 (R): N 118.094 118.094 119.321 -1.227 RESID 58 (R): HA 5.338 5.338 4.475 0.863 RESID 58 (R): CA 54.212 54.212 56.217 -2.005 RESID 58 (R): CB 34.613 34.613 33.050 1.563 RESID 58 (R): H 8.531 8.531 8.236 0.295 RESID 59 (F): N 123.332 123.332 118.690 4.642 RESID 59 (F): HA 4.935 4.935 4.757 0.178 RESID 59 (F): CA 56.856 56.856 55.820 1.036 RESID 59 (F): CB 42.971 42.971 40.101 2.870 RESID 59 (F): H 9.295 9.295 7.533 1.762 RESID 60 (A): N 127.537 127.537 125.348 2.189 RESID 60 (A): HA 3.587 3.587 4.136 -0.549 RESID 60 (A): CA 52.374 52.374 53.608 -1.234 RESID 60 (A): CB 15.473 15.473 18.715 -3.242 RESID 60 (A): H 8.356 8.356 8.765 -0.409 RESID 61 (G): N 103.058 103.058 105.891 -2.833 RESID 61 (G): CA 43.787 43.787 44.192 -0.405 RESID 61 (G): H 9.178 9.178 8.058 1.120 RESID 62 (Y): N 120.218 120.218 116.560 3.658 RESID 62 (Y): HA 4.630 4.630 4.209 0.421 RESID 62 (Y): CA 56.577 56.577 57.808 -1.231 RESID 62 (Y): CB 38.892 38.892 35.435 3.457 RESID 62 (Y): H 7.888 7.888 7.425 0.463 RESID 63 (T): N 120.933 120.933 113.099 7.834 RESID 63 (T): HA 4.479 4.479 4.767 -0.288 RESID 63 (T): CA 62.851 62.851 61.664 1.187 RESID 63 (T): CB 67.848 67.848 70.636 -2.788 RESID 63 (T): H 9.108 9.108 8.267 0.841 RESID 64 (V): N 121.039 121.039 122.790 -1.751 RESID 64 (V): HA 4.599 4.599 4.590 0.009 RESID 64 (V): CA 58.867 58.867 59.848 -0.981 RESID 64 (V): CB 33.004 33.004 35.925 -2.921 RESID 64 (V): H 7.782 7.782 8.594 -0.812 RESID 65 (T): N 114.373 114.373 117.247 -2.874 RESID 65 (T): HA 4.452 4.452 4.415 0.037 RESID 65 (T): CA 60.536 60.536 63.054 -2.518 RESID 65 (T): CB 69.037 69.037 69.245 -0.208 RESID 65 (T): H 9.053 9.053 8.432 0.621 RESID 66 (E): N 115.766 115.766 118.896 -3.130 RESID 66 (E): HA 4.563 4.563 4.475 0.088 RESID 66 (E): CA 53.387 53.387 55.574 -2.187 RESID 66 (E): CB 31.565 31.565 31.360 0.205 RESID 66 (E): H 7.345 7.345 7.825 -0.480 RESID 67 (L): N 124.674 124.674 117.939 6.735 RESID 67 (L): HA 3.934 3.934 4.497 -0.563 RESID 67 (L): CA 57.535 57.535 58.058 -0.523 RESID 67 (L): CB 41.053 41.053 40.739 0.314 RESID 67 (L): H 8.906 8.906 8.373 0.533 RESID 68 (A): N 120.493 120.493 121.663 -1.170 RESID 68 (A): HA 4.136 4.136 4.048 0.088 RESID 68 (A): CA 54.674 54.674 55.054 -0.380 RESID 68 (A): CB 16.521 16.521 17.580 -1.059 RESID 68 (A): H 9.022 9.022 8.584 0.438 RESID 69 (A): N 119.695 119.695 121.750 -2.055 RESID 69 (A): HA 4.162 4.162 4.193 -0.031 RESID 69 (A): CA 54.020 54.020 54.590 -0.570 RESID 69 (A): CB 17.663 17.663 18.557 -0.894 RESID 69 (A): H 7.258 7.258 7.530 -0.272 RESID 70 (F): N 119.274 119.274 119.720 -0.446 RESID 70 (F): HA 3.959 3.959 4.108 -0.149 RESID 70 (F): CA 60.960 60.960 61.551 -0.591 RESID 70 (F): CB 38.432 38.432 39.411 -0.979 RESID 70 (F): H 7.769 7.769 7.682 0.087 RESID 71 (N): N 117.363 117.363 117.786 -0.423 RESID 71 (N): HA 4.102 4.102 4.523 -0.421 RESID 71 (N): CA 54.697 54.697 56.211 -1.514 RESID 71 (N): CB 36.073 36.073 38.554 -2.482 RESID 71 (N): H 8.801 8.801 8.903 -0.102 RESID 72 (T): N 119.746 119.746 114.280 5.466 RESID 72 (T): HA 4.220 4.220 3.995 0.225 RESID 72 (T): CA 65.927 65.927 66.477 -0.550 RESID 72 (T): CB 67.600 67.600 68.792 -1.192 RESID 72 (T): H 8.109 8.109 7.944 0.165 RESID 73 (V): N 123.156 123.156 122.726 0.430 RESID 73 (V): HA 3.455 3.455 3.211 0.244 RESID 73 (V): CA 66.156 66.156 66.431 -0.275 RESID 73 (V): CB 30.336 30.336 31.389 -1.053 RESID 73 (V): H 7.744 7.744 7.955 -0.211 RESID 74 (V): N 120.420 120.420 118.938 1.482 RESID 74 (V): HA 3.366 3.366 3.534 -0.168 RESID 74 (V): CA 65.598 65.598 64.780 0.818 RESID 74 (V): CB 30.485 30.485 31.046 -0.561 RESID 74 (V): H 8.154 8.154 7.715 0.439 RESID 75 (A): N 120.206 120.206 120.225 -0.019 RESID 75 (A): HA 3.995 3.995 3.969 0.026 RESID 75 (A): CA 53.999 53.999 54.480 -0.481 RESID 75 (A): CB 16.964 16.964 18.802 -1.838 RESID 75 (A): H 7.788 7.788 7.704 0.084 RESID 76 (R): N 114.701 114.701 116.719 -2.018 RESID 76 (R): HA 4.085 4.085 4.002 0.083 RESID 76 (R): CA 56.982 56.982 57.455 -0.472 RESID 76 (R): CB 30.684 30.684 30.026 0.658 RESID 76 (R): H 7.705 7.705 8.096 -0.391 RESID 77 (H): N 112.695 112.695 119.175 -6.480 RESID 77 (H): HA 4.810 4.810 4.713 0.097 RESID 77 (H): CA 56.161 56.161 54.427 1.734 RESID 77 (H): CB 31.033 31.033 28.943 2.090 RESID 77 (H): H 8.123 8.123 7.637 0.486 RESID 78 (V): N 119.219 119.219 117.104 2.115 RESID 78 (V): HA 3.893 3.893 4.254 -0.361 RESID 78 (V): CA 63.565 63.565 60.351 3.214 RESID 78 (V): CB 29.128 29.128 31.286 -2.158 RESID 78 (V): H 8.034 8.034 7.526 0.508 RESID 79 (R): N 126.908 126.908 122.327 4.581 RESID 79 (R): CA 51.361 51.361 55.096 -3.735 RESID 79 (R): CB 30.191 30.191 30.444 -0.253 RESID 79 (R): H 7.023 7.023 7.772 -0.749 RESID 80 (P): HA 4.025 4.025 4.469 -0.444 RESID 80 (P): CA 63.570 63.570 64.243 -0.673 RESID 80 (P): CB 31.212 31.212 32.017 -0.805 RESID 81 (S): N 115.039 115.039 111.995 3.044 RESID 81 (S): HA 4.047 4.047 4.405 -0.358 RESID 81 (S): CA 60.713 60.713 57.978 2.735 RESID 81 (S): H 8.210 8.210 7.674 0.536 RESID 82 (A): N 123.546 123.546 124.044 -0.498 RESID 82 (A): HA 4.346 4.346 4.560 -0.214 RESID 82 (A): CA 51.506 51.506 52.017 -0.511 RESID 82 (A): CB 19.095 19.095 19.844 -0.749 RESID 82 (A): H 7.770 7.770 7.440 0.330 RESID 83 (S): N 116.753 116.753 117.466 -0.713 RESID 83 (S): HA 5.129 5.129 5.114 0.015 RESID 83 (S): CA 56.582 56.582 57.673 -1.091 RESID 83 (S): CB 62.554 62.554 63.764 -1.210 RESID 83 (S): H 8.524 8.524 8.450 0.074 RESID 84 (I): N 126.985 126.985 126.759 0.226 RESID 84 (I): CA 54.786 54.786 57.231 -2.445 RESID 84 (I): CB 38.424 38.424 40.863 -2.439 RESID 84 (I): H 9.599 9.599 8.021 1.578 RESID 85 (P): HA 4.945 4.945 4.527 0.418 RESID 85 (P): CA 61.554 61.554 62.567 -1.013 RESID 85 (P): CB 31.427 31.427 31.239 0.188 RESID 86 (V): N 123.811 123.811 125.634 -1.823 RESID 86 (V): HA 4.849 4.849 4.377 0.472 RESID 86 (V): CA 59.773 59.773 61.316 -1.542 RESID 86 (V): CB 34.644 34.644 34.982 -0.338 RESID 86 (V): H 9.033 9.033 7.899 1.134 RESID 87 (V): N 127.839 127.839 126.986 0.853 RESID 87 (V): HA 4.972 4.972 4.229 0.743 RESID 87 (V): CA 60.693 60.693 62.406 -1.713 RESID 87 (V): CB 32.418 32.418 32.772 -0.354 RESID 87 (V): H 9.132 9.132 8.675 0.457 RESID 88 (F): N 127.301 127.301 128.323 -1.022 RESID 88 (F): HA 5.618 5.618 5.580 0.038 RESID 88 (F): CA 54.211 54.211 55.066 -0.855 RESID 88 (F): CB 41.002 41.002 42.402 -1.400 RESID 88 (F): H 9.248 9.248 8.122 1.126 RESID 89 (S): N 113.734 113.734 117.957 -4.223 RESID 89 (S): HA 5.336 5.336 4.695 0.641 RESID 89 (S): CA 54.452 54.452 56.345 -1.893 RESID 89 (S): CB 64.474 64.474 65.867 -1.393 RESID 89 (S): H 9.689 9.689 8.097 1.592 RESID 90 (R): N 128.114 128.114 124.024 4.090 RESID 90 (R): HA 4.747 4.747 4.626 0.121 RESID 90 (R): CA 54.122 54.122 55.506 -1.384 RESID 90 (R): CB 32.336 32.336 31.537 0.799 RESID 90 (R): H 8.561 8.561 7.731 0.830 RESID 91 (D): N 129.790 129.790 124.061 5.729 RESID 91 (D): HA 4.269 4.269 4.384 -0.115 RESID 91 (D): CA 54.501 54.501 54.801 -0.300 RESID 91 (D): CB 39.081 39.081 39.357 -0.276 RESID 91 (D): H 9.461 9.461 8.737 0.724 RESID 92 (G): N 102.404 102.404 102.211 0.193 RESID 92 (G): CA 44.305 44.305 44.753 -0.448 RESID 92 (G): H 8.391 8.391 8.447 -0.056 RESID 93 (V): N 123.090 123.090 121.927 1.163 RESID 93 (V): HA 4.002 4.002 3.756 0.246 RESID 93 (V): CA 61.266 61.266 63.052 -1.786 RESID 93 (V): CB 31.818 31.818 32.328 -0.509 RESID 93 (V): H 7.682 7.682 6.913 0.769 RESID 94 (V): N 128.414 128.414 126.690 1.724 RESID 94 (V): HA 4.134 4.134 3.843 0.291 RESID 94 (V): CA 62.340 62.340 61.220 1.120 RESID 94 (V): CB 30.116 30.116 32.303 -2.187 RESID 94 (V): H 8.400 8.400 8.075 0.325 RESID 95 (M): N 129.196 129.196 128.412 0.784 RESID 95 (M): HA 4.352 4.352 4.932 -0.580 RESID 95 (M): CA 53.674 53.674 53.932 -0.258 RESID 95 (M): CB 36.104 36.104 37.664 -1.560 RESID 95 (M): H 9.100 9.100 8.195 0.905 RESID 96 (S): N 111.540 111.540 115.586 -4.046 RESID 96 (S): HA 5.469 5.469 4.857 0.612 RESID 96 (S): CA 55.830 55.830 57.350 -1.520 RESID 96 (S): CB 65.471 65.471 64.740 0.731 RESID 96 (S): H 8.004 8.004 8.421 -0.417 RESID 97 (A): N 124.079 124.079 128.177 -4.098 RESID 97 (A): HA 4.788 4.788 4.724 0.064 RESID 97 (A): CA 50.399 50.399 51.840 -1.441 RESID 97 (A): CB 22.544 22.544 21.880 0.664 RESID 97 (A): H 9.145 9.145 8.195 0.950 RESID 98 (T): N 117.342 117.342 118.350 -1.008 RESID 98 (T): HA 4.823 4.823 4.480 0.343 RESID 98 (T): CA 61.053 61.053 62.198 -1.145 RESID 98 (T): CB 69.913 69.913 69.579 0.334 RESID 98 (T): H 8.754 8.754 8.438 0.316 RESID 99 (I): N 125.689 125.689 128.119 -2.430 RESID 99 (I): HA 4.111 4.111 4.303 -0.192 RESID 99 (I): CA 59.369 59.369 58.967 0.402 RESID 99 (I): CB 39.691 39.691 36.909 2.782 RESID 99 (I): H 8.868 8.868 8.137 0.731 RESID 100 (V): N 129.871 129.871 125.426 4.445 RESID 100 (V): HA 4.666 4.666 4.834 -0.168 RESID 100 (V): CA 60.867 60.867 60.027 0.840 RESID 100 (V): CB 29.610 29.610 31.074 -1.464 RESID 100 (V): H 8.818 8.818 8.421 0.397 RESID 101 (V): N 128.299 128.299 127.865 0.434 RESID 101 (V): HA 3.369 3.369 4.221 -0.852 RESID 101 (V): CA 64.327 64.327 61.803 2.523 RESID 101 (V): CB 30.974 30.974 31.540 -0.566 RESID 101 (V): H 8.795 8.795 7.757 1.038 RESID 102 (G): N 115.466 115.466 114.665 0.801 RESID 102 (G): CA 43.680 43.680 44.186 -0.506 RESID 102 (G): H 8.393 8.393 8.531 -0.138 RESID 103 (E): N 119.459 119.459 125.374 -5.915 RESID 103 (E): HA 4.955 4.955 4.419 0.536 RESID 103 (E): CA 54.746 54.746 57.544 -2.798 RESID 103 (E): CB 32.201 32.201 30.387 1.814 RESID 103 (E): H 8.386 8.386 7.867 0.519 RESID 104 (L): N 123.881 123.881 119.723 4.158 RESID 104 (L): HA 4.700 4.700 4.383 0.317 RESID 104 (L): CA 52.567 52.567 55.272 -2.705 RESID 104 (L): CB 44.058 44.058 41.912 2.146 RESID 104 (L): H 8.735 8.735 8.129 0.606 N HA C CA CB H RESID 3 (T): -0.799 0.246 ----- -0.881 0.126 -0.178 RESID 4 (R): -3.488 ----- ----- ----- ----- 0.298 RESID 5 (P): ----- 0.018 ----- 0.312 -0.655 ----- RESID 6 (Y): 2.135 0.011 ----- -1.003 -0.105 -0.072 RESID 7 (L): 5.099 ----- ----- ----- 0.140 0.604 RESID 8 (G): ----- ----- ----- 0.837 ----- ----- RESID 9 (F): -0.778 0.282 ----- -0.615 -1.440 -0.469 RESID 10 (R): -2.112 0.101 ----- -1.196 0.452 -0.320 RESID 11 (V): 1.652 0.179 ----- -2.863 -1.048 0.394 RESID 12 (A): -7.524 -0.192 ----- -1.351 1.459 0.804 RESID 13 (V): -2.782 0.444 ----- -0.222 -0.458 -0.032 RESID 14 (G): 0.331 ----- ----- -1.907 ----- 0.711 RESID 15 (R): -0.381 0.392 ----- -0.985 0.102 -0.092 RESID 16 (D): 2.681 0.027 ----- -1.760 -0.774 0.222 RESID 17 (S): 0.075 -0.103 ----- -0.309 -1.554 0.205 RESID 18 (S): 1.449 0.172 ----- -1.415 -1.163 0.546 RESID 19 (G): -1.724 ----- ----- -0.511 ----- -0.621 RESID 20 (C): 3.512 -0.198 ----- 0.481 -3.938 0.006 RESID 21 (T): 2.704 0.696 ----- -1.910 1.881 0.761 RESID 22 (T): 0.657 -0.223 ----- -0.824 0.407 0.564 RESID 23 (L): -1.016 -0.107 ----- -1.307 -2.508 0.540 RESID 24 (S): 0.266 0.278 ----- -1.857 0.207 0.530 RESID 25 (I): -2.563 -0.485 ----- 2.003 -1.512 0.083 RESID 26 (Q): 2.890 -0.056 ----- -2.264 0.942 0.526 RESID 27 (E): 0.914 ----- ----- 0.194 -0.788 -0.359 RESID 28 (V): ----- 0.076 ----- -0.445 2.255 ----- RESID 29 (T): 7.238 -0.004 ----- -2.074 0.172 -0.190 RESID 30 (Q): 11.895 -0.764 ----- 0.691 -1.350 0.790 RESID 31 (T): -0.576 1.373 ----- -3.562 3.912 0.065 RESID 32 (Y): -4.397 0.108 ----- -3.017 -2.473 0.906 RESID 33 (T): 0.491 -0.273 ----- -0.946 -2.360 -1.209 RESID 34 (G): 6.506 ----- ----- -1.621 ----- 0.748 RESID 35 (S): -0.348 0.136 ----- -3.170 -0.162 -0.494 RESID 36 (N): -0.244 -0.281 ----- -1.222 -1.880 0.458 RESID 37 (G): 4.217 ----- ----- -0.622 ----- 0.731 RESID 38 (G): 2.625 ----- ----- -1.334 ----- 0.044 RESID 39 (A): 0.474 0.200 ----- -2.201 1.484 0.134 RESID 40 (D): 4.144 0.178 ----- -1.082 0.005 0.019 RESID 41 (L): 1.490 0.002 ----- -2.027 -2.310 0.428 RESID 42 (M): -4.268 0.348 ----- -2.527 -0.352 0.052 RESID 43 (G): 2.041 ----- ----- -2.732 ----- 0.215 RESID 44 (P): ----- 0.157 ----- -2.815 0.344 ----- RESID 45 (A): -2.304 -0.200 ----- -0.574 -0.650 -0.324 RESID 46 (F): 2.100 -0.160 ----- -0.212 -0.541 0.286 RESID 47 (A): 2.085 -0.166 ----- -0.059 -0.840 1.513 RESID 48 (A): -1.478 -0.098 ----- -0.139 -1.481 -0.235 RESID 49 (G): -4.468 ----- ----- -1.212 ----- -0.450 RESID 50 (L): -1.613 -0.637 ----- -1.661 -1.167 -0.423 RESID 51 (R): -3.930 ----- ----- -1.364 -0.947 0.578 RESID 52 (V): 1.991 -0.685 ----- 0.291 -1.261 0.219 RESID 53 (G): 2.844 ----- ----- -1.496 ----- 0.181 RESID 54 (D): 3.042 -0.148 ----- 0.926 -1.945 0.029 RESID 55 (Q): -0.492 0.097 ----- -2.261 -0.643 0.847 RESID 56 (L): -1.738 -0.530 ----- 1.627 0.836 0.418 RESID 57 (V): 2.808 -0.488 ----- 3.554 -1.849 0.868 RESID 58 (R): -1.227 0.863 ----- -2.005 1.563 0.295 RESID 59 (F): 4.642 0.178 ----- 1.036 2.870 1.762 RESID 60 (A): 2.189 -0.549 ----- -1.234 -3.242 -0.409 RESID 61 (G): -2.833 ----- ----- -0.405 ----- 1.120 RESID 62 (Y): 3.658 0.421 ----- -1.231 3.457 0.463 RESID 63 (T): 7.834 -0.288 ----- 1.187 -2.788 0.841 RESID 64 (V): -1.751 0.009 ----- -0.981 -2.921 -0.812 RESID 65 (T): -2.874 0.037 ----- -2.518 -0.208 0.621 RESID 66 (E): -3.130 0.088 ----- -2.187 0.205 -0.480 RESID 67 (L): 6.735 -0.563 ----- -0.523 0.314 0.533 RESID 68 (A): -1.170 0.088 ----- -0.380 -1.059 0.438 RESID 69 (A): -2.055 -0.031 ----- -0.570 -0.894 -0.272 RESID 70 (F): -0.446 -0.149 ----- -0.591 -0.979 0.087 RESID 71 (N): -0.423 -0.421 ----- -1.514 -2.482 -0.102 RESID 72 (T): 5.466 0.225 ----- -0.550 -1.192 0.165 RESID 73 (V): 0.430 0.244 ----- -0.275 -1.053 -0.211 RESID 74 (V): 1.482 -0.168 ----- 0.818 -0.561 0.439 RESID 75 (A): -0.019 0.026 ----- -0.481 -1.838 0.084 RESID 76 (R): -2.018 0.083 ----- -0.472 0.658 -0.391 RESID 77 (H): -6.480 0.097 ----- 1.734 2.090 0.486 RESID 78 (V): 2.115 -0.361 ----- 3.214 -2.158 0.508 RESID 79 (R): 4.581 ----- ----- -3.735 -0.253 -0.749 RESID 80 (P): ----- -0.444 ----- -0.673 -0.805 ----- RESID 81 (S): 3.044 -0.358 ----- 2.735 ----- 0.536 RESID 82 (A): -0.498 -0.214 ----- -0.511 -0.749 0.330 RESID 83 (S): -0.713 0.015 ----- -1.091 -1.210 0.074 RESID 84 (I): 0.226 ----- ----- -2.445 -2.439 1.578 RESID 85 (P): ----- 0.418 ----- -1.013 0.188 ----- RESID 86 (V): -1.823 0.472 ----- -1.542 -0.338 1.134 RESID 87 (V): 0.853 0.743 ----- -1.713 -0.354 0.457 RESID 88 (F): -1.022 0.038 ----- -0.855 -1.400 1.126 RESID 89 (S): -4.223 0.641 ----- -1.893 -1.393 1.592 RESID 90 (R): 4.090 0.121 ----- -1.384 0.799 0.830 RESID 91 (D): 5.729 -0.115 ----- -0.300 -0.276 0.724 RESID 92 (G): 0.193 ----- ----- -0.448 ----- -0.056 RESID 93 (V): 1.163 0.246 ----- -1.786 -0.509 0.769 RESID 94 (V): 1.724 0.291 ----- 1.120 -2.187 0.325 RESID 95 (M): 0.784 -0.580 ----- -0.258 -1.560 0.905 RESID 96 (S): -4.046 0.612 ----- -1.520 0.731 -0.417 RESID 97 (A): -4.098 0.064 ----- -1.441 0.664 0.950 RESID 98 (T): -1.008 0.343 ----- -1.145 0.334 0.316 RESID 99 (I): -2.430 -0.192 ----- 0.402 2.782 0.731 RESID 100 (V): 4.445 -0.168 ----- 0.840 -1.464 0.397 RESID 101 (V): 0.434 -0.852 ----- 2.523 -0.566 1.038 RESID 102 (G): 0.801 ----- ----- -0.506 ----- -0.138 RESID 103 (E): -5.915 0.536 ----- -2.798 1.814 0.519 RESID 104 (L): 4.158 0.317 ----- -2.705 2.146 0.606 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 97 Average Difference: -0.527 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 107 Average Difference: -0.008 +/- 0.398 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: 1.619 ppm Count: 101 Average Difference: 0.826 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.633 ppm Count: 89 Average Difference: 0.499 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 97 Average Difference: -0.307 +/- 0.548 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 120.123 2.488 RESID 2 (L): HA 4.392 4.392 4.582 -0.190 RESID 2 (L): CA 54.332 54.332 55.868 -1.536 RESID 2 (L): CB 41.317 41.317 43.504 -2.187 RESID 2 (L): H 8.535 8.535 8.582 -0.047 RESID 3 (T): N 112.475 112.475 115.799 -3.324 RESID 3 (T): HA 4.777 4.777 4.465 0.312 RESID 3 (T): CA 59.259 59.259 61.659 -2.400 RESID 3 (T): CB 70.185 70.185 69.920 0.265 RESID 3 (T): H 7.903 7.903 8.298 -0.395 RESID 4 (R): N 120.183 120.183 121.548 -1.365 RESID 4 (R): H 8.809 8.809 8.413 0.396 RESID 5 (P): HA 4.372 4.372 4.478 -0.106 RESID 5 (P): CA 65.017 65.017 63.271 1.746 RESID 5 (P): CB 31.588 31.588 30.457 1.131 RESID 6 (Y): N 120.727 120.727 122.702 -1.975 RESID 6 (Y): HA 4.634 4.634 4.550 0.084 RESID 6 (Y): CA 56.076 56.076 57.208 -1.132 RESID 6 (Y): CB 41.054 41.054 41.229 -0.175 RESID 6 (Y): H 7.530 7.530 8.138 -0.608 RESID 7 (L): N 126.575 126.575 121.483 5.092 RESID 7 (L): CB 42.407 42.407 42.434 -0.026 RESID 7 (L): H 8.500 8.500 8.293 0.207 RESID 8 (G): CA 45.707 45.707 44.972 0.735 RESID 9 (F): N 114.612 114.612 116.369 -1.757 RESID 9 (F): HA 5.358 5.358 4.932 0.426 RESID 9 (F): CA 55.262 55.262 55.768 -0.506 RESID 9 (F): CB 39.454 39.454 40.619 -1.165 RESID 9 (F): H 7.102 7.102 7.414 -0.312 RESID 10 (R): N 117.800 117.800 120.714 -2.914 RESID 10 (R): HA 4.671 4.671 4.591 0.080 RESID 10 (R): CA 53.399 53.399 54.968 -1.569 RESID 10 (R): CB 33.815 33.815 32.826 0.989 RESID 10 (R): H 8.206 8.206 8.586 -0.380 RESID 11 (V): N 117.216 117.216 122.189 -4.973 RESID 11 (V): HA 5.167 5.167 4.903 0.264 RESID 11 (V): CA 58.190 58.190 60.122 -1.932 RESID 11 (V): CB 33.875 33.875 35.299 -1.424 RESID 11 (V): H 8.601 8.601 8.388 0.213 RESID 12 (A): N 123.025 123.025 131.912 -8.887 RESID 12 (A): HA 4.580 4.580 4.832 -0.252 RESID 12 (A): CA 49.543 49.543 50.734 -1.191 RESID 12 (A): CB 21.782 21.782 20.960 0.822 RESID 12 (A): H 8.861 8.861 8.159 0.702 RESID 13 (V): N 121.395 121.395 123.579 -2.184 RESID 13 (V): HA 4.551 4.551 4.078 0.473 RESID 13 (V): CA 61.283 61.283 62.502 -1.219 RESID 13 (V): CB 31.694 31.694 32.666 -0.972 RESID 13 (V): H 8.585 8.585 8.637 -0.052 RESID 14 (G): N 117.546 117.546 116.300 1.246 RESID 14 (G): CA 43.384 43.384 45.651 -2.267 RESID 14 (G): H 8.789 8.789 8.028 0.761 RESID 15 (R): N 120.075 120.075 121.173 -1.098 RESID 15 (R): HA 5.110 5.110 4.647 0.463 RESID 15 (R): CA 53.893 53.893 55.418 -1.525 RESID 15 (R): CB 32.756 32.756 32.408 0.348 RESID 15 (R): H 8.299 8.299 8.388 -0.089 RESID 16 (D): N 123.872 123.872 123.148 0.724 RESID 16 (D): HA 4.745 4.745 4.765 -0.020 RESID 16 (D): CA 51.371 51.371 53.318 -1.947 RESID 16 (D): CB 40.752 40.752 42.460 -1.708 RESID 16 (D): H 8.619 8.619 8.451 0.168 RESID 17 (S): N 114.309 114.309 114.193 0.116 RESID 17 (S): HA 4.196 4.196 4.190 0.006 RESID 17 (S): CA 59.950 59.950 60.711 -0.761 RESID 17 (S): CB 61.825 61.825 63.340 -1.515 RESID 17 (S): H 8.624 8.624 8.677 -0.053 RESID 18 (S): N 117.903 117.903 114.595 3.308 RESID 18 (S): HA 4.597 4.597 4.247 0.350 RESID 18 (S): CA 57.732 57.732 59.174 -1.442 RESID 18 (S): CB 63.470 63.470 63.470 -0.000 RESID 18 (S): H 8.385 8.385 8.020 0.365 RESID 19 (G): N 109.883 109.883 110.445 -0.562 RESID 19 (G): CA 44.171 44.171 45.362 -1.191 RESID 19 (G): H 8.214 8.214 7.595 0.619 RESID 20 (C): N 122.167 122.167 118.827 3.340 RESID 20 (C): HA 4.488 4.488 4.629 -0.141 RESID 20 (C): CA 58.037 58.037 56.977 1.060 RESID 20 (C): CB 26.685 26.685 28.820 -2.135 RESID 20 (C): H 8.286 8.286 8.105 0.181 RESID 21 (T): N 119.387 119.387 113.072 6.315 RESID 21 (T): HA 4.764 4.764 4.093 0.671 RESID 21 (T): CA 61.953 61.953 63.198 -1.245 RESID 21 (T): CB 68.795 68.795 67.414 1.381 RESID 21 (T): H 8.626 8.626 7.792 0.834 RESID 22 (T): N 116.611 116.611 116.047 0.564 RESID 22 (T): HA 4.513 4.513 4.676 -0.163 RESID 22 (T): CA 58.918 58.918 59.729 -0.811 RESID 22 (T): CB 71.128 71.128 70.956 0.172 RESID 22 (T): H 8.343 8.343 7.679 0.664 RESID 23 (L): N 122.893 122.893 125.766 -2.873 RESID 23 (L): HA 4.932 4.932 4.992 -0.060 RESID 23 (L): CA 52.487 52.487 54.175 -1.688 RESID 23 (L): CB 42.265 42.265 43.838 -1.573 RESID 23 (L): H 9.157 9.157 8.578 0.579 RESID 24 (S): N 116.771 116.771 118.215 -1.444 RESID 24 (S): HA 5.173 5.173 4.757 0.416 RESID 24 (S): CA 55.247 55.247 57.740 -2.493 RESID 24 (S): CB 64.841 64.841 64.256 0.585 RESID 24 (S): H 8.656 8.656 8.163 0.493 RESID 25 (I): N 122.747 122.747 125.731 -2.984 RESID 25 (I): HA 4.031 4.031 4.729 -0.698 RESID 25 (I): CA 61.270 61.270 58.898 2.372 RESID 25 (I): CB 34.649 34.649 36.135 -1.486 RESID 25 (I): H 9.023 9.023 8.948 0.075 RESID 26 (Q): N 129.779 129.779 126.997 2.782 RESID 26 (Q): HA 4.429 4.429 4.237 0.192 RESID 26 (Q): CA 54.587 54.587 57.895 -3.308 RESID 26 (Q): CB 30.276 30.276 29.245 1.031 RESID 26 (Q): H 9.093 9.093 8.508 0.585 RESID 27 (E): N 118.722 118.722 117.763 0.959 RESID 27 (E): CA 54.964 54.964 55.112 -0.148 RESID 27 (E): CB 33.022 33.022 33.318 -0.296 RESID 27 (E): H 7.479 7.479 7.815 -0.336 RESID 28 (V): HA 4.443 4.443 4.582 -0.139 RESID 28 (V): CA 61.155 61.155 60.869 0.286 RESID 28 (V): CB 33.680 33.680 31.602 2.079 RESID 29 (T): N 124.459 124.459 119.552 4.907 RESID 29 (T): HA 4.183 4.183 4.429 -0.246 RESID 29 (T): CA 62.474 62.474 63.160 -0.686 RESID 29 (T): CB 68.811 68.811 68.415 0.397 RESID 29 (T): H 8.009 8.009 8.735 -0.726 RESID 30 (Q): N 130.053 130.053 118.327 11.726 RESID 30 (Q): HA 3.522 3.522 4.197 -0.675 RESID 30 (Q): CA 58.886 58.886 57.586 1.300 RESID 30 (Q): CB 27.305 27.305 28.154 -0.849 RESID 30 (Q): H 9.321 9.321 8.433 0.888 RESID 31 (T): N 111.234 111.234 112.432 -1.198 RESID 31 (T): HA 5.509 5.509 4.295 1.214 RESID 31 (T): CA 58.798 58.798 62.479 -3.681 RESID 31 (T): CB 71.374 71.374 68.712 2.662 RESID 31 (T): H 7.630 7.630 7.435 0.195 RESID 32 (Y): N 121.998 121.998 120.492 1.506 RESID 32 (Y): HA 4.803 4.803 4.634 0.169 RESID 32 (Y): CA 54.799 54.799 58.025 -3.226 RESID 32 (Y): CB 39.718 39.718 41.986 -2.268 RESID 32 (Y): H 9.359 9.359 7.468 1.891 RESID 33 (T): N 114.039 114.039 114.633 -0.594 RESID 33 (T): HA 4.390 4.390 4.424 -0.034 RESID 33 (T): CA 59.896 59.896 61.222 -1.326 RESID 33 (T): CB 69.135 69.135 71.011 -1.876 RESID 33 (T): H 7.985 7.985 8.065 -0.080 RESID 34 (G): N 113.445 113.445 107.209 6.236 RESID 34 (G): CA 44.072 44.072 44.968 -0.896 RESID 34 (G): H 8.698 8.698 8.206 0.492 RESID 35 (S): N 113.837 113.837 114.057 -0.220 RESID 35 (S): HA 4.264 4.264 4.489 -0.225 RESID 35 (S): CA 57.651 57.651 59.373 -1.722 RESID 35 (S): CB 63.056 63.056 63.844 -0.788 RESID 35 (S): H 8.039 8.039 8.189 -0.150 RESID 36 (N): N 119.749 119.749 114.457 5.292 RESID 36 (N): HA 4.584 4.584 4.784 -0.200 RESID 36 (N): CA 52.781 52.781 53.301 -0.520 RESID 36 (N): CB 37.186 37.186 39.327 -2.141 RESID 36 (N): H 8.767 8.767 8.099 0.668 RESID 37 (G): N 110.628 110.628 106.077 4.551 RESID 37 (G): CA 44.585 44.585 45.690 -1.105 RESID 37 (G): H 8.496 8.496 7.841 0.655 RESID 38 (G): N 108.654 108.654 107.736 0.918 RESID 38 (G): CA 44.100 44.100 44.377 -0.277 RESID 38 (G): H 7.955 7.955 8.127 -0.172 RESID 39 (A): N 123.326 123.326 120.536 2.790 RESID 39 (A): HA 4.211 4.211 4.424 -0.213 RESID 39 (A): CA 50.838 50.838 51.889 -1.051 RESID 39 (A): CB 18.729 18.729 19.779 -1.050 RESID 39 (A): H 8.028 8.028 8.082 -0.054 RESID 40 (D): N 119.573 119.573 116.903 2.670 RESID 40 (D): HA 4.387 4.387 4.254 0.133 RESID 40 (D): CA 53.994 53.994 54.804 -0.810 RESID 40 (D): CB 39.627 39.627 38.738 0.889 RESID 40 (D): H 8.261 8.261 8.111 0.150 RESID 41 (L): N 123.899 123.899 123.284 0.615 RESID 41 (L): HA 4.442 4.442 4.333 0.109 RESID 41 (L): CA 52.221 52.221 55.913 -3.692 RESID 41 (L): CB 43.009 43.009 44.434 -1.425 RESID 41 (L): H 8.663 8.663 7.780 0.883 RESID 42 (M): N 119.684 119.684 116.814 2.870 RESID 42 (M): HA 4.730 4.730 4.512 0.218 RESID 42 (M): CA 54.695 54.695 55.502 -0.807 RESID 42 (M): CB 32.194 32.194 34.985 -2.791 RESID 42 (M): H 8.553 8.553 8.022 0.531 RESID 43 (G): N 113.052 113.052 110.150 2.902 RESID 43 (G): CA 43.378 43.378 46.552 -3.174 RESID 43 (G): H 8.618 8.618 8.493 0.125 RESID 44 (P): HA 4.720 4.720 4.624 0.096 RESID 44 (P): CA 61.231 61.231 63.924 -2.693 RESID 44 (P): CB 31.953 31.953 31.468 0.485 RESID 45 (A): N 120.693 120.693 123.356 -2.663 RESID 45 (A): HA 3.984 3.984 4.262 -0.278 RESID 45 (A): CA 53.804 53.804 54.908 -1.104 RESID 45 (A): CB 17.967 17.967 18.052 -0.085 RESID 45 (A): H 7.524 7.524 7.938 -0.414 RESID 46 (F): N 122.306 122.306 119.119 3.187 RESID 46 (F): HA 3.962 3.962 4.263 -0.301 RESID 46 (F): CA 60.326 60.326 59.647 0.679 RESID 46 (F): CB 38.620 38.620 39.031 -0.411 RESID 46 (F): H 8.603 8.603 8.301 0.302 RESID 47 (A): N 123.253 123.253 121.507 1.746 RESID 47 (A): HA 4.088 4.088 4.121 -0.033 RESID 47 (A): CA 53.951 53.951 54.032 -0.081 RESID 47 (A): CB 17.647 17.647 18.412 -0.765 RESID 47 (A): H 9.199 9.199 7.707 1.492 RESID 48 (A): N 117.571 117.571 119.172 -1.601 RESID 48 (A): HA 4.303 4.303 4.269 0.034 RESID 48 (A): CA 51.687 51.687 51.717 -0.030 RESID 48 (A): CB 18.772 18.772 19.891 -1.119 RESID 48 (A): H 7.262 7.262 7.521 -0.259 RESID 49 (G): N 103.229 103.229 106.657 -3.428 RESID 49 (G): CA 43.619 43.619 44.951 -1.332 RESID 49 (G): H 7.461 7.461 7.524 -0.063 RESID 50 (L): N 120.470 120.470 120.367 0.103 RESID 50 (L): HA 3.518 3.518 4.049 -0.531 RESID 50 (L): CA 54.412 54.412 55.479 -1.067 RESID 50 (L): CB 40.955 40.955 41.919 -0.964 RESID 50 (L): H 7.224 7.224 7.393 -0.169 RESID 51 (R): N 119.645 119.645 120.624 -0.979 RESID 51 (R): CA 52.491 52.491 53.865 -1.375 RESID 51 (R): CB 33.816 33.816 34.344 -0.528 RESID 51 (R): H 8.678 8.678 8.063 0.615 RESID 52 (V): N 119.995 119.995 117.941 2.054 RESID 52 (V): HA 3.223 3.223 4.144 -0.921 RESID 52 (V): CA 64.218 64.218 62.916 1.302 RESID 52 (V): CB 30.149 30.149 31.603 -1.454 RESID 52 (V): H 8.482 8.482 8.395 0.087 RESID 53 (G): N 117.052 117.052 114.522 2.530 RESID 53 (G): CA 43.425 43.425 45.139 -1.714 RESID 53 (G): H 9.122 9.122 9.002 0.120 RESID 54 (D): N 124.203 124.203 120.579 3.624 RESID 54 (D): HA 4.833 4.833 5.282 -0.449 RESID 54 (D): CA 54.734 54.734 53.882 0.852 RESID 54 (D): CB 40.279 40.279 42.376 -2.097 RESID 54 (D): H 7.848 7.848 7.622 0.226 RESID 55 (Q): N 121.703 121.703 121.819 -0.116 RESID 55 (Q): HA 4.867 4.867 4.748 0.119 RESID 55 (Q): CA 53.526 53.526 55.436 -1.910 RESID 55 (Q): CB 29.032 29.032 29.589 -0.557 RESID 55 (Q): H 9.158 9.158 8.681 0.477 RESID 56 (L): N 124.733 124.733 127.405 -2.672 RESID 56 (L): HA 4.187 4.187 4.475 -0.288 RESID 56 (L): CA 55.195 55.195 54.135 1.060 RESID 56 (L): CB 42.013 42.013 42.480 -0.467 RESID 56 (L): H 8.770 8.770 8.740 0.030 RESID 57 (V): N 123.383 123.383 119.667 3.716 RESID 57 (V): HA 4.308 4.308 4.288 0.020 RESID 57 (V): CA 63.143 63.143 62.450 0.693 RESID 57 (V): CB 32.635 32.635 33.092 -0.457 RESID 57 (V): H 8.889 8.889 8.049 0.840 RESID 58 (R): N 118.094 118.094 118.712 -0.618 RESID 58 (R): HA 5.338 5.338 3.822 1.516 RESID 58 (R): CA 54.212 54.212 57.627 -3.415 RESID 58 (R): CB 34.613 34.613 29.273 5.340 RESID 58 (R): H 8.531 8.531 7.609 0.922 RESID 59 (F): N 123.332 123.332 116.730 6.602 RESID 59 (F): HA 4.935 4.935 4.589 0.346 RESID 59 (F): CA 56.856 56.856 56.537 0.319 RESID 59 (F): CB 42.971 42.971 42.595 0.376 RESID 59 (F): H 9.295 9.295 7.670 1.625 RESID 60 (A): N 127.537 127.537 125.201 2.336 RESID 60 (A): HA 3.587 3.587 3.988 -0.401 RESID 60 (A): CA 52.374 52.374 52.935 -0.561 RESID 60 (A): CB 15.473 15.473 18.662 -3.189 RESID 60 (A): H 8.356 8.356 8.615 -0.259 RESID 61 (G): N 103.058 103.058 108.983 -5.925 RESID 61 (G): CA 43.787 43.787 45.009 -1.222 RESID 61 (G): H 9.178 9.178 8.581 0.597 RESID 62 (Y): N 120.218 120.218 116.958 3.260 RESID 62 (Y): HA 4.630 4.630 4.045 0.585 RESID 62 (Y): CA 56.577 56.577 58.759 -2.182 RESID 62 (Y): CB 38.892 38.892 36.130 2.762 RESID 62 (Y): H 7.888 7.888 7.450 0.438 RESID 63 (T): N 120.933 120.933 113.660 7.273 RESID 63 (T): HA 4.479 4.479 4.696 -0.217 RESID 63 (T): CA 62.851 62.851 61.608 1.243 RESID 63 (T): CB 67.848 67.848 71.183 -3.336 RESID 63 (T): H 9.108 9.108 7.969 1.139 RESID 64 (V): N 121.039 121.039 125.446 -4.407 RESID 64 (V): HA 4.599 4.599 4.433 0.166 RESID 64 (V): CA 58.867 58.867 60.139 -1.272 RESID 64 (V): CB 33.004 33.004 34.567 -1.563 RESID 64 (V): H 7.782 7.782 8.461 -0.679 RESID 65 (T): N 114.373 114.373 117.119 -2.746 RESID 65 (T): HA 4.452 4.452 4.210 0.242 RESID 65 (T): CA 60.536 60.536 63.789 -3.253 RESID 65 (T): CB 69.037 69.037 69.368 -0.331 RESID 65 (T): H 9.053 9.053 8.519 0.534 RESID 66 (E): N 115.766 115.766 118.718 -2.952 RESID 66 (E): HA 4.563 4.563 4.497 0.066 RESID 66 (E): CA 53.387 53.387 55.399 -2.012 RESID 66 (E): CB 31.565 31.565 31.508 0.057 RESID 66 (E): H 7.345 7.345 7.816 -0.471 RESID 67 (L): N 124.674 124.674 118.664 6.010 RESID 67 (L): HA 3.934 3.934 4.700 -0.766 RESID 67 (L): CA 57.535 57.535 58.103 -0.568 RESID 67 (L): CB 41.053 41.053 40.820 0.233 RESID 67 (L): H 8.906 8.906 8.493 0.413 RESID 68 (A): N 120.493 120.493 122.403 -1.910 RESID 68 (A): HA 4.136 4.136 4.102 0.034 RESID 68 (A): CA 54.674 54.674 55.123 -0.449 RESID 68 (A): CB 16.521 16.521 17.619 -1.098 RESID 68 (A): H 9.022 9.022 8.453 0.569 RESID 69 (A): N 119.695 119.695 122.140 -2.445 RESID 69 (A): HA 4.162 4.162 4.311 -0.149 RESID 69 (A): CA 54.020 54.020 54.777 -0.757 RESID 69 (A): CB 17.663 17.663 18.580 -0.917 RESID 69 (A): H 7.258 7.258 7.579 -0.321 RESID 70 (F): N 119.274 119.274 118.894 0.380 RESID 70 (F): HA 3.959 3.959 4.273 -0.314 RESID 70 (F): CA 60.960 60.960 60.128 0.832 RESID 70 (F): CB 38.432 38.432 39.300 -0.868 RESID 70 (F): H 7.769 7.769 8.086 -0.317 RESID 71 (N): N 117.363 117.363 117.945 -0.582 RESID 71 (N): HA 4.102 4.102 4.229 -0.127 RESID 71 (N): CA 54.697 54.697 56.340 -1.643 RESID 71 (N): CB 36.073 36.073 38.917 -2.844 RESID 71 (N): H 8.801 8.801 8.677 0.124 RESID 72 (T): N 119.746 119.746 114.330 5.416 RESID 72 (T): HA 4.220 4.220 3.965 0.255 RESID 72 (T): CA 65.927 65.927 66.385 -0.458 RESID 72 (T): CB 67.600 67.600 68.893 -1.293 RESID 72 (T): H 8.109 8.109 8.114 -0.005 RESID 73 (V): N 123.156 123.156 119.956 3.200 RESID 73 (V): HA 3.455 3.455 3.821 -0.366 RESID 73 (V): CA 66.156 66.156 66.088 0.068 RESID 73 (V): CB 30.336 30.336 31.262 -0.926 RESID 73 (V): H 7.744 7.744 7.876 -0.132 RESID 74 (V): N 120.420 120.420 120.170 0.250 RESID 74 (V): HA 3.366 3.366 3.737 -0.371 RESID 74 (V): CA 65.598 65.598 66.288 -0.690 RESID 74 (V): CB 30.485 30.485 31.355 -0.870 RESID 74 (V): H 8.154 8.154 7.643 0.511 RESID 75 (A): N 120.206 120.206 119.586 0.620 RESID 75 (A): HA 3.995 3.995 3.906 0.089 RESID 75 (A): CA 53.999 53.999 54.510 -0.511 RESID 75 (A): CB 16.964 16.964 18.945 -1.981 RESID 75 (A): H 7.788 7.788 7.970 -0.182 RESID 76 (R): N 114.701 114.701 116.026 -1.325 RESID 76 (R): HA 4.085 4.085 4.040 0.045 RESID 76 (R): CA 56.982 56.982 57.991 -1.009 RESID 76 (R): CB 30.684 30.684 30.165 0.519 RESID 76 (R): H 7.705 7.705 7.993 -0.288 RESID 77 (H): N 112.695 112.695 117.792 -5.097 RESID 77 (H): HA 4.810 4.810 4.528 0.282 RESID 77 (H): CA 56.161 56.161 56.470 -0.309 RESID 77 (H): CB 31.033 31.033 30.362 0.671 RESID 77 (H): H 8.123 8.123 7.841 0.282 RESID 78 (V): N 119.219 119.219 115.407 3.812 RESID 78 (V): HA 3.893 3.893 4.442 -0.549 RESID 78 (V): CA 63.565 63.565 61.041 2.524 RESID 78 (V): CB 29.128 29.128 32.707 -3.579 RESID 78 (V): H 8.034 8.034 8.122 -0.088 RESID 79 (R): N 126.908 126.908 122.172 4.736 RESID 79 (R): CA 51.361 51.361 54.379 -3.018 RESID 79 (R): CB 30.191 30.191 30.231 -0.040 RESID 79 (R): H 7.023 7.023 8.320 -1.297 RESID 80 (P): HA 4.025 4.025 4.409 -0.384 RESID 80 (P): CA 63.570 63.570 63.778 -0.208 RESID 80 (P): CB 31.212 31.212 32.243 -1.031 RESID 81 (S): N 115.039 115.039 112.662 2.377 RESID 81 (S): HA 4.047 4.047 4.541 -0.494 RESID 81 (S): CA 60.713 60.713 58.326 2.387 RESID 81 (S): H 8.210 8.210 7.697 0.513 RESID 82 (A): N 123.546 123.546 126.641 -3.095 RESID 82 (A): HA 4.346 4.346 4.748 -0.402 RESID 82 (A): CA 51.506 51.506 51.204 0.302 RESID 82 (A): CB 19.095 19.095 21.739 -2.644 RESID 82 (A): H 7.770 7.770 7.888 -0.118 RESID 83 (S): N 116.753 116.753 119.355 -2.602 RESID 83 (S): HA 5.129 5.129 4.945 0.184 RESID 83 (S): CA 56.582 56.582 57.612 -1.030 RESID 83 (S): CB 62.554 62.554 63.441 -0.887 RESID 83 (S): H 8.524 8.524 8.607 -0.083 RESID 84 (I): N 126.985 126.985 127.084 -0.099 RESID 84 (I): CA 54.786 54.786 57.701 -2.915 RESID 84 (I): CB 38.424 38.424 39.758 -1.334 RESID 84 (I): H 9.599 9.599 7.865 1.734 RESID 85 (P): HA 4.945 4.945 4.388 0.557 RESID 85 (P): CA 61.554 61.554 62.503 -0.949 RESID 85 (P): CB 31.427 31.427 30.964 0.463 RESID 86 (V): N 123.811 123.811 126.500 -2.689 RESID 86 (V): HA 4.849 4.849 4.194 0.655 RESID 86 (V): CA 59.773 59.773 61.309 -1.536 RESID 86 (V): CB 34.644 34.644 34.672 -0.028 RESID 86 (V): H 9.033 9.033 7.803 1.230 RESID 87 (V): N 127.839 127.839 126.242 1.597 RESID 87 (V): HA 4.972 4.972 4.162 0.810 RESID 87 (V): CA 60.693 60.693 61.121 -0.428 RESID 87 (V): CB 32.418 32.418 31.282 1.136 RESID 87 (V): H 9.132 9.132 8.621 0.511 RESID 88 (F): N 127.301 127.301 128.596 -1.295 RESID 88 (F): HA 5.618 5.618 5.801 -0.183 RESID 88 (F): CA 54.211 54.211 55.465 -1.254 RESID 88 (F): CB 41.002 41.002 43.596 -2.594 RESID 88 (F): H 9.248 9.248 8.197 1.051 RESID 89 (S): N 113.734 113.734 117.276 -3.542 RESID 89 (S): HA 5.336 5.336 4.528 0.808 RESID 89 (S): CA 54.452 54.452 56.120 -1.669 RESID 89 (S): CB 64.474 64.474 65.689 -1.215 RESID 89 (S): H 9.689 9.689 7.901 1.788 RESID 90 (R): N 128.114 128.114 124.187 3.927 RESID 90 (R): HA 4.747 4.747 4.453 0.294 RESID 90 (R): CA 54.122 54.122 54.808 -0.686 RESID 90 (R): CB 32.336 32.336 30.958 1.378 RESID 90 (R): H 8.561 8.561 7.600 0.961 RESID 91 (D): N 129.790 129.790 122.424 7.366 RESID 91 (D): HA 4.269 4.269 4.451 -0.182 RESID 91 (D): CA 54.501 54.501 54.923 -0.422 RESID 91 (D): CB 39.081 39.081 38.913 0.168 RESID 91 (D): H 9.461 9.461 8.417 1.044 RESID 92 (G): N 102.404 102.404 104.173 -1.769 RESID 92 (G): CA 44.305 44.305 44.915 -0.610 RESID 92 (G): H 8.391 8.391 8.504 -0.113 RESID 93 (V): N 123.090 123.090 122.549 0.541 RESID 93 (V): HA 4.002 4.002 3.835 0.167 RESID 93 (V): CA 61.266 61.266 63.355 -2.089 RESID 93 (V): CB 31.818 31.818 32.447 -0.629 RESID 93 (V): H 7.682 7.682 6.998 0.684 RESID 94 (V): N 128.414 128.414 126.733 1.681 RESID 94 (V): HA 4.134 4.134 4.284 -0.150 RESID 94 (V): CA 62.340 62.340 61.509 0.831 RESID 94 (V): CB 30.116 30.116 32.920 -2.804 RESID 94 (V): H 8.400 8.400 8.212 0.188 RESID 95 (M): N 129.196 129.196 129.099 0.097 RESID 95 (M): HA 4.352 4.352 4.974 -0.622 RESID 95 (M): CA 53.674 53.674 54.237 -0.563 RESID 95 (M): CB 36.104 36.104 37.361 -1.257 RESID 95 (M): H 9.100 9.100 8.470 0.630 RESID 96 (S): N 111.540 111.540 116.932 -5.392 RESID 96 (S): HA 5.469 5.469 4.985 0.484 RESID 96 (S): CA 55.830 55.830 57.190 -1.359 RESID 96 (S): CB 65.471 65.471 65.171 0.300 RESID 96 (S): H 8.004 8.004 8.402 -0.398 RESID 97 (A): N 124.079 124.079 128.131 -4.052 RESID 97 (A): HA 4.788 4.788 4.768 0.020 RESID 97 (A): CA 50.399 50.399 51.955 -1.556 RESID 97 (A): CB 22.544 22.544 22.005 0.539 RESID 97 (A): H 9.145 9.145 8.287 0.858 RESID 98 (T): N 117.342 117.342 119.061 -1.719 RESID 98 (T): HA 4.823 4.823 4.829 -0.006 RESID 98 (T): CA 61.053 61.053 61.568 -0.515 RESID 98 (T): CB 69.913 69.913 69.625 0.288 RESID 98 (T): H 8.754 8.754 8.387 0.367 RESID 99 (I): N 125.689 125.689 125.010 0.679 RESID 99 (I): HA 4.111 4.111 4.416 -0.305 RESID 99 (I): CA 59.369 59.369 60.644 -1.275 RESID 99 (I): CB 39.691 39.691 38.482 1.209 RESID 99 (I): H 8.868 8.868 8.018 0.850 RESID 100 (V): N 129.871 129.871 124.095 5.776 RESID 100 (V): HA 4.666 4.666 4.942 -0.276 RESID 100 (V): CA 60.867 60.867 59.627 1.240 RESID 100 (V): CB 29.610 29.610 31.153 -1.543 RESID 100 (V): H 8.818 8.818 8.474 0.344 RESID 101 (V): N 128.299 128.299 127.511 0.788 RESID 101 (V): HA 3.369 3.369 4.225 -0.856 RESID 101 (V): CA 64.327 64.327 62.831 1.496 RESID 101 (V): CB 30.974 30.974 31.946 -0.972 RESID 101 (V): H 8.795 8.795 7.887 0.908 RESID 102 (G): N 115.466 115.466 116.284 -0.818 RESID 102 (G): CA 43.680 43.680 44.017 -0.337 RESID 102 (G): H 8.393 8.393 8.341 0.052 RESID 103 (E): N 119.459 119.459 124.110 -4.651 RESID 103 (E): HA 4.955 4.955 4.095 0.860 RESID 103 (E): CA 54.746 54.746 57.732 -2.986 RESID 103 (E): CB 32.201 32.201 30.498 1.703 RESID 103 (E): H 8.386 8.386 7.820 0.566 RESID 104 (L): N 123.881 123.881 117.039 6.842 RESID 104 (L): HA 4.700 4.700 4.007 0.693 RESID 104 (L): CA 52.567 52.567 55.306 -2.739 RESID 104 (L): CB 44.058 44.058 40.379 3.679 RESID 104 (L): H 8.735 8.735 8.664 0.071 N HA C CA CB H RESID 3 (T): -3.324 0.312 ----- -2.400 0.265 -0.395 RESID 4 (R): -1.365 ----- ----- ----- ----- 0.396 RESID 5 (P): ----- -0.106 ----- 1.746 1.131 ----- RESID 6 (Y): -1.975 0.084 ----- -1.132 -0.175 -0.608 RESID 7 (L): 5.092 ----- ----- ----- -0.026 0.207 RESID 8 (G): ----- ----- ----- 0.735 ----- ----- RESID 9 (F): -1.757 0.426 ----- -0.506 -1.165 -0.312 RESID 10 (R): -2.914 0.080 ----- -1.569 0.989 -0.380 RESID 11 (V): -4.973 0.264 ----- -1.932 -1.424 0.213 RESID 12 (A): -8.887 -0.252 ----- -1.191 0.822 0.702 RESID 13 (V): -2.184 0.473 ----- -1.219 -0.972 -0.052 RESID 14 (G): 1.246 ----- ----- -2.267 ----- 0.761 RESID 15 (R): -1.098 0.463 ----- -1.525 0.348 -0.089 RESID 16 (D): 0.724 -0.020 ----- -1.947 -1.708 0.168 RESID 17 (S): 0.116 0.006 ----- -0.761 -1.515 -0.053 RESID 18 (S): 3.308 0.350 ----- -1.442 -0.000 0.365 RESID 19 (G): -0.562 ----- ----- -1.191 ----- 0.619 RESID 20 (C): 3.340 -0.141 ----- 1.060 -2.135 0.181 RESID 21 (T): 6.315 0.671 ----- -1.245 1.381 0.834 RESID 22 (T): 0.564 -0.163 ----- -0.811 0.172 0.664 RESID 23 (L): -2.873 -0.060 ----- -1.688 -1.573 0.579 RESID 24 (S): -1.444 0.416 ----- -2.493 0.585 0.493 RESID 25 (I): -2.984 -0.698 ----- 2.372 -1.486 0.075 RESID 26 (Q): 2.782 0.192 ----- -3.308 1.031 0.585 RESID 27 (E): 0.959 ----- ----- -0.148 -0.296 -0.336 RESID 28 (V): ----- -0.139 ----- 0.286 2.079 ----- RESID 29 (T): 4.907 -0.246 ----- -0.686 0.397 -0.726 RESID 30 (Q): 11.726 -0.675 ----- 1.300 -0.849 0.888 RESID 31 (T): -1.198 1.214 ----- -3.681 2.662 0.195 RESID 32 (Y): 1.506 0.169 ----- -3.226 -2.268 1.891 RESID 33 (T): -0.594 -0.034 ----- -1.326 -1.876 -0.080 RESID 34 (G): 6.236 ----- ----- -0.896 ----- 0.492 RESID 35 (S): -0.220 -0.225 ----- -1.722 -0.788 -0.150 RESID 36 (N): 5.292 -0.200 ----- -0.520 -2.141 0.668 RESID 37 (G): 4.551 ----- ----- -1.105 ----- 0.655 RESID 38 (G): 0.918 ----- ----- -0.277 ----- -0.172 RESID 39 (A): 2.790 -0.213 ----- -1.051 -1.050 -0.054 RESID 40 (D): 2.670 0.133 ----- -0.810 0.889 0.150 RESID 41 (L): 0.615 0.109 ----- -3.692 -1.425 0.883 RESID 42 (M): 2.870 0.218 ----- -0.807 -2.791 0.531 RESID 43 (G): 2.902 ----- ----- -3.174 ----- 0.125 RESID 44 (P): ----- 0.096 ----- -2.693 0.485 ----- RESID 45 (A): -2.663 -0.278 ----- -1.104 -0.085 -0.414 RESID 46 (F): 3.187 -0.301 ----- 0.679 -0.411 0.302 RESID 47 (A): 1.746 -0.033 ----- -0.081 -0.765 1.492 RESID 48 (A): -1.601 0.034 ----- -0.030 -1.119 -0.259 RESID 49 (G): -3.428 ----- ----- -1.332 ----- -0.063 RESID 50 (L): 0.103 -0.531 ----- -1.067 -0.964 -0.169 RESID 51 (R): -0.979 ----- ----- -1.375 -0.528 0.615 RESID 52 (V): 2.054 -0.921 ----- 1.302 -1.454 0.087 RESID 53 (G): 2.530 ----- ----- -1.714 ----- 0.120 RESID 54 (D): 3.624 -0.449 ----- 0.852 -2.097 0.226 RESID 55 (Q): -0.116 0.119 ----- -1.910 -0.557 0.477 RESID 56 (L): -2.672 -0.288 ----- 1.060 -0.467 0.030 RESID 57 (V): 3.716 0.020 ----- 0.693 -0.457 0.840 RESID 58 (R): -0.618 1.516 ----- -3.415 5.340 0.922 RESID 59 (F): 6.602 0.346 ----- 0.319 0.376 1.625 RESID 60 (A): 2.336 -0.401 ----- -0.561 -3.189 -0.259 RESID 61 (G): -5.925 ----- ----- -1.222 ----- 0.597 RESID 62 (Y): 3.260 0.585 ----- -2.182 2.762 0.438 RESID 63 (T): 7.273 -0.217 ----- 1.243 -3.336 1.139 RESID 64 (V): -4.407 0.166 ----- -1.272 -1.563 -0.679 RESID 65 (T): -2.746 0.242 ----- -3.253 -0.331 0.534 RESID 66 (E): -2.952 0.066 ----- -2.012 0.057 -0.471 RESID 67 (L): 6.010 -0.766 ----- -0.568 0.233 0.413 RESID 68 (A): -1.910 0.034 ----- -0.449 -1.098 0.569 RESID 69 (A): -2.445 -0.149 ----- -0.757 -0.917 -0.321 RESID 70 (F): 0.380 -0.314 ----- 0.832 -0.868 -0.317 RESID 71 (N): -0.582 -0.127 ----- -1.643 -2.844 0.124 RESID 72 (T): 5.416 0.255 ----- -0.458 -1.293 -0.005 RESID 73 (V): 3.200 -0.366 ----- 0.068 -0.926 -0.132 RESID 74 (V): 0.250 -0.371 ----- -0.690 -0.870 0.511 RESID 75 (A): 0.620 0.089 ----- -0.511 -1.981 -0.182 RESID 76 (R): -1.325 0.045 ----- -1.009 0.519 -0.288 RESID 77 (H): -5.097 0.282 ----- -0.309 0.671 0.282 RESID 78 (V): 3.812 -0.549 ----- 2.524 -3.579 -0.088 RESID 79 (R): 4.736 ----- ----- -3.018 -0.040 -1.297 RESID 80 (P): ----- -0.384 ----- -0.208 -1.031 ----- RESID 81 (S): 2.377 -0.494 ----- 2.387 ----- 0.513 RESID 82 (A): -3.095 -0.402 ----- 0.302 -2.644 -0.118 RESID 83 (S): -2.602 0.184 ----- -1.030 -0.887 -0.083 RESID 84 (I): -0.099 ----- ----- -2.915 -1.334 1.734 RESID 85 (P): ----- 0.557 ----- -0.949 0.463 ----- RESID 86 (V): -2.689 0.655 ----- -1.536 -0.028 1.230 RESID 87 (V): 1.597 0.810 ----- -0.428 1.136 0.511 RESID 88 (F): -1.295 -0.183 ----- -1.254 -2.594 1.051 RESID 89 (S): -3.542 0.808 ----- -1.669 -1.215 1.788 RESID 90 (R): 3.927 0.294 ----- -0.686 1.378 0.961 RESID 91 (D): 7.366 -0.182 ----- -0.422 0.168 1.044 RESID 92 (G): -1.769 ----- ----- -0.610 ----- -0.113 RESID 93 (V): 0.541 0.167 ----- -2.089 -0.629 0.684 RESID 94 (V): 1.681 -0.150 ----- 0.831 -2.804 0.188 RESID 95 (M): 0.097 -0.622 ----- -0.563 -1.257 0.630 RESID 96 (S): -5.392 0.484 ----- -1.359 0.300 -0.398 RESID 97 (A): -4.052 0.020 ----- -1.556 0.539 0.858 RESID 98 (T): -1.719 -0.006 ----- -0.515 0.288 0.367 RESID 99 (I): 0.679 -0.305 ----- -1.275 1.209 0.850 RESID 100 (V): 5.776 -0.276 ----- 1.240 -1.543 0.344 RESID 101 (V): 0.788 -0.856 ----- 1.496 -0.972 0.908 RESID 102 (G): -0.818 ----- ----- -0.337 ----- 0.052 RESID 103 (E): -4.651 0.860 ----- -2.986 1.703 0.566 RESID 104 (L): 6.842 0.693 ----- -2.739 3.679 0.071 DATA CS_STAT_INFO N RMS: 3.572 ppm Count: 97 Average Difference: -0.587 +/- 3.542 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 107 Average Difference: -0.023 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.619 ppm Count: 101 Average Difference: 0.888 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.588 ppm Count: 89 Average Difference: 0.477 +/- 1.523 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 97 Average Difference: -0.308 +/- 0.572 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 123.182 -0.571 RESID 2 (L): HA 4.392 4.392 4.644 -0.252 RESID 2 (L): CA 54.332 54.332 54.950 -0.618 RESID 2 (L): CB 41.317 41.317 41.925 -0.608 RESID 2 (L): H 8.535 8.535 8.646 -0.111 RESID 3 (T): N 112.475 112.475 115.412 -2.937 RESID 3 (T): HA 4.777 4.777 4.509 0.268 RESID 3 (T): CA 59.259 59.259 61.883 -2.624 RESID 3 (T): CB 70.185 70.185 70.206 -0.021 RESID 3 (T): H 7.903 7.903 7.792 0.111 RESID 4 (R): N 120.183 120.183 119.855 0.328 RESID 4 (R): H 8.809 8.809 8.293 0.516 RESID 5 (P): HA 4.372 4.372 4.193 0.179 RESID 5 (P): CA 65.017 65.017 62.168 2.849 RESID 5 (P): CB 31.588 31.588 32.225 -0.637 RESID 6 (Y): N 120.727 120.727 117.162 3.565 RESID 6 (Y): HA 4.634 4.634 4.536 0.098 RESID 6 (Y): CA 56.076 56.076 57.829 -1.753 RESID 6 (Y): CB 41.054 41.054 38.923 2.131 RESID 6 (Y): H 7.530 7.530 8.003 -0.473 RESID 7 (L): N 126.575 126.575 120.680 5.895 RESID 7 (L): CB 42.407 42.407 41.780 0.627 RESID 7 (L): H 8.500 8.500 8.354 0.146 RESID 8 (G): CA 45.707 45.707 44.999 0.708 RESID 9 (F): N 114.612 114.612 116.823 -2.211 RESID 9 (F): HA 5.358 5.358 4.967 0.391 RESID 9 (F): CA 55.262 55.262 55.606 -0.344 RESID 9 (F): CB 39.454 39.454 40.403 -0.949 RESID 9 (F): H 7.102 7.102 7.156 -0.054 RESID 10 (R): N 117.800 117.800 120.599 -2.799 RESID 10 (R): HA 4.671 4.671 4.627 0.044 RESID 10 (R): CA 53.399 53.399 55.220 -1.821 RESID 10 (R): CB 33.815 33.815 32.328 1.487 RESID 10 (R): H 8.206 8.206 8.642 -0.436 RESID 11 (V): N 117.216 117.216 118.149 -0.933 RESID 11 (V): HA 5.167 5.167 5.206 -0.039 RESID 11 (V): CA 58.190 58.190 60.681 -2.491 RESID 11 (V): CB 33.875 33.875 34.275 -0.400 RESID 11 (V): H 8.601 8.601 8.423 0.178 RESID 12 (A): N 123.025 123.025 130.409 -7.384 RESID 12 (A): HA 4.580 4.580 4.813 -0.233 RESID 12 (A): CA 49.543 49.543 50.704 -1.161 RESID 12 (A): CB 21.782 21.782 20.299 1.483 RESID 12 (A): H 8.861 8.861 8.133 0.728 RESID 13 (V): N 121.395 121.395 124.048 -2.653 RESID 13 (V): HA 4.551 4.551 4.082 0.469 RESID 13 (V): CA 61.283 61.283 62.190 -0.907 RESID 13 (V): CB 31.694 31.694 32.066 -0.372 RESID 13 (V): H 8.585 8.585 8.759 -0.174 RESID 14 (G): N 117.546 117.546 116.829 0.717 RESID 14 (G): CA 43.384 43.384 45.613 -2.229 RESID 14 (G): H 8.789 8.789 8.050 0.739 RESID 15 (R): N 120.075 120.075 121.165 -1.090 RESID 15 (R): HA 5.110 5.110 4.721 0.389 RESID 15 (R): CA 53.893 53.893 55.262 -1.369 RESID 15 (R): CB 32.756 32.756 32.747 0.009 RESID 15 (R): H 8.299 8.299 8.332 -0.033 RESID 16 (D): N 123.872 123.872 122.494 1.378 RESID 16 (D): HA 4.745 4.745 4.631 0.114 RESID 16 (D): CA 51.371 51.371 52.929 -1.558 RESID 16 (D): CB 40.752 40.752 41.425 -0.673 RESID 16 (D): H 8.619 8.619 8.412 0.207 RESID 17 (S): N 114.309 114.309 113.567 0.742 RESID 17 (S): HA 4.196 4.196 4.298 -0.102 RESID 17 (S): CA 59.950 59.950 60.157 -0.207 RESID 17 (S): CB 61.825 61.825 63.355 -1.530 RESID 17 (S): H 8.624 8.624 8.255 0.369 RESID 18 (S): N 117.903 117.903 115.942 1.961 RESID 18 (S): HA 4.597 4.597 4.397 0.200 RESID 18 (S): CA 57.732 57.732 58.908 -1.176 RESID 18 (S): CB 63.470 63.470 64.874 -1.404 RESID 18 (S): H 8.385 8.385 7.765 0.620 RESID 19 (G): N 109.883 109.883 110.509 -0.626 RESID 19 (G): CA 44.171 44.171 44.640 -0.469 RESID 19 (G): H 8.214 8.214 8.619 -0.405 RESID 20 (C): N 122.167 122.167 120.010 2.157 RESID 20 (C): HA 4.488 4.488 4.702 -0.214 RESID 20 (C): CA 58.037 58.037 57.324 0.713 RESID 20 (C): CB 26.685 26.685 30.588 -3.903 RESID 20 (C): H 8.286 8.286 8.507 -0.221 RESID 21 (T): N 119.387 119.387 118.204 1.183 RESID 21 (T): HA 4.764 4.764 4.136 0.628 RESID 21 (T): CA 61.953 61.953 64.092 -2.139 RESID 21 (T): CB 68.795 68.795 66.969 1.826 RESID 21 (T): H 8.626 8.626 7.889 0.737 RESID 22 (T): N 116.611 116.611 115.523 1.088 RESID 22 (T): HA 4.513 4.513 4.680 -0.167 RESID 22 (T): CA 58.918 58.918 59.938 -1.020 RESID 22 (T): CB 71.128 71.128 70.643 0.485 RESID 22 (T): H 8.343 8.343 7.919 0.424 RESID 23 (L): N 122.893 122.893 124.426 -1.533 RESID 23 (L): HA 4.932 4.932 5.091 -0.159 RESID 23 (L): CA 52.487 52.487 53.931 -1.444 RESID 23 (L): CB 42.265 42.265 44.050 -1.785 RESID 23 (L): H 9.157 9.157 8.686 0.471 RESID 24 (S): N 116.771 116.771 117.192 -0.421 RESID 24 (S): HA 5.173 5.173 4.789 0.384 RESID 24 (S): CA 55.247 55.247 57.070 -1.823 RESID 24 (S): CB 64.841 64.841 64.956 -0.114 RESID 24 (S): H 8.656 8.656 8.049 0.607 RESID 25 (I): N 122.747 122.747 125.155 -2.408 RESID 25 (I): HA 4.031 4.031 4.836 -0.805 RESID 25 (I): CA 61.270 61.270 60.633 0.637 RESID 25 (I): CB 34.649 34.649 37.862 -3.213 RESID 25 (I): H 9.023 9.023 8.973 0.050 RESID 26 (Q): N 129.779 129.779 126.365 3.414 RESID 26 (Q): HA 4.429 4.429 4.402 0.027 RESID 26 (Q): CA 54.587 54.587 56.888 -2.301 RESID 26 (Q): CB 30.276 30.276 29.185 1.091 RESID 26 (Q): H 9.093 9.093 8.583 0.510 RESID 27 (E): N 118.722 118.722 117.197 1.525 RESID 27 (E): CA 54.964 54.964 54.513 0.451 RESID 27 (E): CB 33.022 33.022 33.858 -0.836 RESID 27 (E): H 7.479 7.479 7.867 -0.388 RESID 28 (V): HA 4.443 4.443 4.359 0.084 RESID 28 (V): CA 61.155 61.155 61.294 -0.139 RESID 28 (V): CB 33.680 33.680 30.841 2.839 RESID 29 (T): N 124.459 124.459 117.730 6.729 RESID 29 (T): HA 4.183 4.183 4.485 -0.302 RESID 29 (T): CA 62.474 62.474 62.798 -0.324 RESID 29 (T): CB 68.811 68.811 69.137 -0.326 RESID 29 (T): H 8.009 8.009 8.466 -0.457 RESID 30 (Q): N 130.053 130.053 122.126 7.927 RESID 30 (Q): HA 3.522 3.522 4.505 -0.983 RESID 30 (Q): CA 58.886 58.886 55.860 3.026 RESID 30 (Q): CB 27.305 27.305 27.350 -0.045 RESID 30 (Q): H 9.321 9.321 8.321 1.000 RESID 31 (T): N 111.234 111.234 108.839 2.395 RESID 31 (T): HA 5.509 5.509 4.802 0.707 RESID 31 (T): CA 58.798 58.798 61.117 -2.319 RESID 31 (T): CB 71.374 71.374 70.093 1.281 RESID 31 (T): H 7.630 7.630 7.622 0.008 RESID 32 (Y): N 121.998 121.998 120.465 1.533 RESID 32 (Y): HA 4.803 4.803 4.735 0.068 RESID 32 (Y): CA 54.799 54.799 57.923 -3.124 RESID 32 (Y): CB 39.718 39.718 41.326 -1.608 RESID 32 (Y): H 9.359 9.359 7.876 1.483 RESID 33 (T): N 114.039 114.039 116.374 -2.335 RESID 33 (T): HA 4.390 4.390 4.500 -0.110 RESID 33 (T): CA 59.896 59.896 59.450 0.446 RESID 33 (T): CB 69.135 69.135 70.761 -1.627 RESID 33 (T): H 7.985 7.985 8.237 -0.252 RESID 34 (G): N 113.445 113.445 109.675 3.770 RESID 34 (G): CA 44.072 44.072 44.044 0.028 RESID 34 (G): H 8.698 8.698 8.649 0.049 RESID 35 (S): N 113.837 113.837 115.854 -2.017 RESID 35 (S): HA 4.264 4.264 3.933 0.331 RESID 35 (S): CA 57.651 57.651 61.013 -3.362 RESID 35 (S): CB 63.056 63.056 62.522 0.534 RESID 35 (S): H 8.039 8.039 8.442 -0.403 RESID 36 (N): N 119.749 119.749 121.999 -2.250 RESID 36 (N): HA 4.584 4.584 4.714 -0.130 RESID 36 (N): CA 52.781 52.781 52.535 0.246 RESID 36 (N): CB 37.186 37.186 37.538 -0.352 RESID 36 (N): H 8.767 8.767 8.256 0.511 RESID 37 (G): N 110.628 110.628 108.008 2.620 RESID 37 (G): CA 44.585 44.585 45.463 -0.878 RESID 37 (G): H 8.496 8.496 8.059 0.437 RESID 38 (G): N 108.654 108.654 108.865 -0.211 RESID 38 (G): CA 44.100 44.100 44.915 -0.815 RESID 38 (G): H 7.955 7.955 8.366 -0.411 RESID 39 (A): N 123.326 123.326 121.653 1.673 RESID 39 (A): HA 4.211 4.211 4.495 -0.284 RESID 39 (A): CA 50.838 50.838 51.298 -0.460 RESID 39 (A): CB 18.729 18.729 21.531 -2.802 RESID 39 (A): H 8.028 8.028 7.808 0.220 RESID 40 (D): N 119.573 119.573 121.085 -1.512 RESID 40 (D): HA 4.387 4.387 4.313 0.074 RESID 40 (D): CA 53.994 53.994 55.351 -1.357 RESID 40 (D): CB 39.627 39.627 39.457 0.170 RESID 40 (D): H 8.261 8.261 8.322 -0.061 RESID 41 (L): N 123.899 123.899 122.914 0.985 RESID 41 (L): HA 4.442 4.442 4.559 -0.117 RESID 41 (L): CA 52.221 52.221 53.670 -1.449 RESID 41 (L): CB 43.009 43.009 46.059 -3.050 RESID 41 (L): H 8.663 8.663 7.657 1.006 RESID 42 (M): N 119.684 119.684 120.300 -0.616 RESID 42 (M): HA 4.730 4.730 4.464 0.266 RESID 42 (M): CA 54.695 54.695 56.790 -2.095 RESID 42 (M): CB 32.194 32.194 31.958 0.236 RESID 42 (M): H 8.553 8.553 8.570 -0.017 RESID 43 (G): N 113.052 113.052 111.482 1.570 RESID 43 (G): CA 43.378 43.378 45.941 -2.563 RESID 43 (G): H 8.618 8.618 8.412 0.206 RESID 44 (P): HA 4.720 4.720 4.794 -0.074 RESID 44 (P): CA 61.231 61.231 64.112 -2.881 RESID 44 (P): CB 31.953 31.953 31.479 0.474 RESID 45 (A): N 120.693 120.693 123.040 -2.347 RESID 45 (A): HA 3.984 3.984 4.370 -0.386 RESID 45 (A): CA 53.804 53.804 54.287 -0.483 RESID 45 (A): CB 17.967 17.967 18.101 -0.134 RESID 45 (A): H 7.524 7.524 7.591 -0.067 RESID 46 (F): N 122.306 122.306 120.155 2.151 RESID 46 (F): HA 3.962 3.962 4.127 -0.165 RESID 46 (F): CA 60.326 60.326 61.538 -1.212 RESID 46 (F): CB 38.620 38.620 38.704 -0.084 RESID 46 (F): H 8.603 8.603 8.331 0.272 RESID 47 (A): N 123.253 123.253 120.764 2.489 RESID 47 (A): HA 4.088 4.088 4.097 -0.009 RESID 47 (A): CA 53.951 53.951 54.685 -0.734 RESID 47 (A): CB 17.647 17.647 18.173 -0.526 RESID 47 (A): H 9.199 9.199 7.801 1.398 RESID 48 (A): N 117.571 117.571 119.018 -1.447 RESID 48 (A): HA 4.303 4.303 4.401 -0.098 RESID 48 (A): CA 51.687 51.687 51.600 0.087 RESID 48 (A): CB 18.772 18.772 19.872 -1.100 RESID 48 (A): H 7.262 7.262 7.416 -0.154 RESID 49 (G): N 103.229 103.229 107.518 -4.289 RESID 49 (G): CA 43.619 43.619 44.809 -1.190 RESID 49 (G): H 7.461 7.461 7.760 -0.299 RESID 50 (L): N 120.470 120.470 122.000 -1.530 RESID 50 (L): HA 3.518 3.518 3.952 -0.434 RESID 50 (L): CA 54.412 54.412 55.729 -1.317 RESID 50 (L): CB 40.955 40.955 40.665 0.290 RESID 50 (L): H 7.224 7.224 7.894 -0.670 RESID 51 (R): N 119.645 119.645 125.094 -5.449 RESID 51 (R): CA 52.491 52.491 54.182 -1.691 RESID 51 (R): CB 33.816 33.816 34.938 -1.122 RESID 51 (R): H 8.678 8.678 8.150 0.528 RESID 52 (V): N 119.995 119.995 119.293 0.702 RESID 52 (V): HA 3.223 3.223 3.709 -0.486 RESID 52 (V): CA 64.218 64.218 63.650 0.568 RESID 52 (V): CB 30.149 30.149 30.896 -0.747 RESID 52 (V): H 8.482 8.482 8.289 0.193 RESID 53 (G): N 117.052 117.052 115.544 1.508 RESID 53 (G): CA 43.425 43.425 44.811 -1.386 RESID 53 (G): H 9.122 9.122 8.977 0.145 RESID 54 (D): N 124.203 124.203 120.656 3.547 RESID 54 (D): HA 4.833 4.833 5.284 -0.451 RESID 54 (D): CA 54.734 54.734 53.032 1.702 RESID 54 (D): CB 40.279 40.279 42.051 -1.772 RESID 54 (D): H 7.848 7.848 7.602 0.246 RESID 55 (Q): N 121.703 121.703 120.929 0.774 RESID 55 (Q): HA 4.867 4.867 4.665 0.202 RESID 55 (Q): CA 53.526 53.526 55.351 -1.825 RESID 55 (Q): CB 29.032 29.032 30.611 -1.579 RESID 55 (Q): H 9.158 9.158 8.705 0.453 RESID 56 (L): N 124.733 124.733 127.627 -2.894 RESID 56 (L): HA 4.187 4.187 4.663 -0.476 RESID 56 (L): CA 55.195 55.195 54.099 1.097 RESID 56 (L): CB 42.013 42.013 42.838 -0.825 RESID 56 (L): H 8.770 8.770 8.089 0.681 RESID 57 (V): N 123.383 123.383 120.146 3.237 RESID 57 (V): HA 4.308 4.308 4.326 -0.018 RESID 57 (V): CA 63.143 63.143 62.821 0.322 RESID 57 (V): CB 32.635 32.635 32.435 0.200 RESID 57 (V): H 8.889 8.889 8.178 0.711 RESID 58 (R): N 118.094 118.094 118.582 -0.488 RESID 58 (R): HA 5.338 5.338 4.020 1.318 RESID 58 (R): CA 54.212 54.212 59.029 -4.817 RESID 58 (R): CB 34.613 34.613 29.283 5.330 RESID 58 (R): H 8.531 8.531 8.132 0.399 RESID 59 (F): N 123.332 123.332 119.945 3.387 RESID 59 (F): HA 4.935 4.935 4.772 0.163 RESID 59 (F): CA 56.856 56.856 55.742 1.114 RESID 59 (F): CB 42.971 42.971 40.713 2.258 RESID 59 (F): H 9.295 9.295 8.273 1.022 RESID 60 (A): N 127.537 127.537 127.198 0.339 RESID 60 (A): HA 3.587 3.587 3.690 -0.103 RESID 60 (A): CA 52.374 52.374 52.879 -0.505 RESID 60 (A): CB 15.473 15.473 18.146 -2.673 RESID 60 (A): H 8.356 8.356 7.863 0.493 RESID 61 (G): N 103.058 103.058 103.517 -0.459 RESID 61 (G): CA 43.787 43.787 44.227 -0.440 RESID 61 (G): H 9.178 9.178 7.050 2.128 RESID 62 (Y): N 120.218 120.218 116.312 3.906 RESID 62 (Y): HA 4.630 4.630 4.153 0.477 RESID 62 (Y): CA 56.577 56.577 58.320 -1.743 RESID 62 (Y): CB 38.892 38.892 35.460 3.432 RESID 62 (Y): H 7.888 7.888 7.130 0.758 RESID 63 (T): N 120.933 120.933 111.640 9.293 RESID 63 (T): HA 4.479 4.479 4.767 -0.288 RESID 63 (T): CA 62.851 62.851 61.488 1.363 RESID 63 (T): CB 67.848 67.848 70.739 -2.890 RESID 63 (T): H 9.108 9.108 7.958 1.150 RESID 64 (V): N 121.039 121.039 121.603 -0.564 RESID 64 (V): HA 4.599 4.599 4.676 -0.077 RESID 64 (V): CA 58.867 58.867 60.087 -1.220 RESID 64 (V): CB 33.004 33.004 35.063 -2.059 RESID 64 (V): H 7.782 7.782 8.592 -0.810 RESID 65 (T): N 114.373 114.373 117.260 -2.887 RESID 65 (T): HA 4.452 4.452 4.437 0.015 RESID 65 (T): CA 60.536 60.536 62.678 -2.142 RESID 65 (T): CB 69.037 69.037 69.257 -0.220 RESID 65 (T): H 9.053 9.053 8.376 0.677 RESID 66 (E): N 115.766 115.766 120.179 -4.413 RESID 66 (E): HA 4.563 4.563 4.449 0.114 RESID 66 (E): CA 53.387 53.387 55.549 -2.162 RESID 66 (E): CB 31.565 31.565 31.179 0.386 RESID 66 (E): H 7.345 7.345 7.985 -0.640 RESID 67 (L): N 124.674 124.674 116.020 8.654 RESID 67 (L): HA 3.934 3.934 4.537 -0.603 RESID 67 (L): CA 57.535 57.535 57.469 0.066 RESID 67 (L): CB 41.053 41.053 41.289 -0.236 RESID 67 (L): H 8.906 8.906 8.627 0.279 RESID 68 (A): N 120.493 120.493 121.736 -1.243 RESID 68 (A): HA 4.136 4.136 3.959 0.177 RESID 68 (A): CA 54.674 54.674 54.775 -0.101 RESID 68 (A): CB 16.521 16.521 18.173 -1.652 RESID 68 (A): H 9.022 9.022 8.098 0.924 RESID 69 (A): N 119.695 119.695 120.749 -1.054 RESID 69 (A): HA 4.162 4.162 4.187 -0.025 RESID 69 (A): CA 54.020 54.020 54.613 -0.593 RESID 69 (A): CB 17.663 17.663 18.655 -0.992 RESID 69 (A): H 7.258 7.258 7.669 -0.411 RESID 70 (F): N 119.274 119.274 119.572 -0.298 RESID 70 (F): HA 3.959 3.959 4.237 -0.278 RESID 70 (F): CA 60.960 60.960 61.015 -0.055 RESID 70 (F): CB 38.432 38.432 39.383 -0.951 RESID 70 (F): H 7.769 7.769 7.501 0.268 RESID 71 (N): N 117.363 117.363 117.675 -0.312 RESID 71 (N): HA 4.102 4.102 4.369 -0.267 RESID 71 (N): CA 54.697 54.697 56.754 -2.057 RESID 71 (N): CB 36.073 36.073 38.666 -2.593 RESID 71 (N): H 8.801 8.801 8.320 0.481 RESID 72 (T): N 119.746 119.746 114.976 4.770 RESID 72 (T): HA 4.220 4.220 4.051 0.169 RESID 72 (T): CA 65.927 65.927 66.144 -0.217 RESID 72 (T): CB 67.600 67.600 68.776 -1.176 RESID 72 (T): H 8.109 8.109 7.480 0.629 RESID 73 (V): N 123.156 123.156 122.715 0.441 RESID 73 (V): HA 3.455 3.455 3.545 -0.090 RESID 73 (V): CA 66.156 66.156 65.739 0.417 RESID 73 (V): CB 30.336 30.336 30.541 -0.205 RESID 73 (V): H 7.744 7.744 7.752 -0.008 RESID 74 (V): N 120.420 120.420 119.106 1.314 RESID 74 (V): HA 3.366 3.366 3.498 -0.132 RESID 74 (V): CA 65.598 65.598 65.759 -0.161 RESID 74 (V): CB 30.485 30.485 30.678 -0.193 RESID 74 (V): H 8.154 8.154 8.010 0.144 RESID 75 (A): N 120.206 120.206 120.225 -0.019 RESID 75 (A): HA 3.995 3.995 4.008 -0.013 RESID 75 (A): CA 53.999 53.999 54.105 -0.105 RESID 75 (A): CB 16.964 16.964 18.875 -1.911 RESID 75 (A): H 7.788 7.788 7.515 0.273 RESID 76 (R): N 114.701 114.701 116.633 -1.932 RESID 76 (R): HA 4.085 4.085 3.911 0.174 RESID 76 (R): CA 56.982 56.982 57.897 -0.915 RESID 76 (R): CB 30.684 30.684 30.037 0.647 RESID 76 (R): H 7.705 7.705 7.917 -0.212 RESID 77 (H): N 112.695 112.695 118.136 -5.441 RESID 77 (H): HA 4.810 4.810 4.483 0.327 RESID 77 (H): CA 56.161 56.161 55.921 0.240 RESID 77 (H): CB 31.033 31.033 28.257 2.776 RESID 77 (H): H 8.123 8.123 7.509 0.614 RESID 78 (V): N 119.219 119.219 120.235 -1.016 RESID 78 (V): HA 3.893 3.893 4.103 -0.210 RESID 78 (V): CA 63.565 63.565 60.867 2.698 RESID 78 (V): CB 29.128 29.128 31.995 -2.867 RESID 78 (V): H 8.034 8.034 7.630 0.404 RESID 79 (R): N 126.908 126.908 119.996 6.912 RESID 79 (R): CA 51.361 51.361 53.986 -2.625 RESID 79 (R): CB 30.191 30.191 29.983 0.208 RESID 79 (R): H 7.023 7.023 7.733 -0.710 RESID 80 (P): HA 4.025 4.025 4.412 -0.387 RESID 80 (P): CA 63.570 63.570 64.167 -0.597 RESID 80 (P): CB 31.212 31.212 31.994 -0.782 RESID 81 (S): N 115.039 115.039 112.701 2.338 RESID 81 (S): HA 4.047 4.047 4.535 -0.488 RESID 81 (S): CA 60.713 60.713 58.361 2.352 RESID 81 (S): H 8.210 8.210 7.726 0.484 RESID 82 (A): N 123.546 123.546 126.000 -2.454 RESID 82 (A): HA 4.346 4.346 4.707 -0.361 RESID 82 (A): CA 51.506 51.506 51.056 0.450 RESID 82 (A): CB 19.095 19.095 21.657 -2.562 RESID 82 (A): H 7.770 7.770 7.789 -0.019 RESID 83 (S): N 116.753 116.753 120.030 -3.277 RESID 83 (S): HA 5.129 5.129 4.837 0.292 RESID 83 (S): CA 56.582 56.582 57.342 -0.760 RESID 83 (S): CB 62.554 62.554 63.119 -0.565 RESID 83 (S): H 8.524 8.524 8.597 -0.073 RESID 84 (I): N 126.985 126.985 126.026 0.959 RESID 84 (I): CA 54.786 54.786 56.690 -1.904 RESID 84 (I): CB 38.424 38.424 37.639 0.785 RESID 84 (I): H 9.599 9.599 7.760 1.839 RESID 85 (P): HA 4.945 4.945 4.510 0.435 RESID 85 (P): CA 61.554 61.554 62.609 -1.055 RESID 85 (P): CB 31.427 31.427 30.887 0.540 RESID 86 (V): N 123.811 123.811 126.910 -3.099 RESID 86 (V): HA 4.849 4.849 4.331 0.518 RESID 86 (V): CA 59.773 59.773 61.199 -1.426 RESID 86 (V): CB 34.644 34.644 34.670 -0.026 RESID 86 (V): H 9.033 9.033 7.852 1.181 RESID 87 (V): N 127.839 127.839 127.381 0.458 RESID 87 (V): HA 4.972 4.972 4.229 0.743 RESID 87 (V): CA 60.693 60.693 61.908 -1.215 RESID 87 (V): CB 32.418 32.418 31.744 0.674 RESID 87 (V): H 9.132 9.132 8.793 0.339 RESID 88 (F): N 127.301 127.301 129.461 -2.160 RESID 88 (F): HA 5.618 5.618 5.576 0.042 RESID 88 (F): CA 54.211 54.211 55.168 -0.957 RESID 88 (F): CB 41.002 41.002 42.465 -1.463 RESID 88 (F): H 9.248 9.248 8.053 1.196 RESID 89 (S): N 113.734 113.734 119.904 -6.170 RESID 89 (S): HA 5.336 5.336 4.708 0.628 RESID 89 (S): CA 54.452 54.452 56.510 -2.058 RESID 89 (S): CB 64.474 64.474 65.775 -1.301 RESID 89 (S): H 9.689 9.689 7.980 1.709 RESID 90 (R): N 128.114 128.114 124.287 3.827 RESID 90 (R): HA 4.747 4.747 4.490 0.257 RESID 90 (R): CA 54.122 54.122 55.142 -1.020 RESID 90 (R): CB 32.336 32.336 30.970 1.366 RESID 90 (R): H 8.561 8.561 7.656 0.905 RESID 91 (D): N 129.790 129.790 126.231 3.559 RESID 91 (D): HA 4.269 4.269 4.382 -0.113 RESID 91 (D): CA 54.501 54.501 54.877 -0.376 RESID 91 (D): CB 39.081 39.081 38.981 0.100 RESID 91 (D): H 9.461 9.461 8.758 0.703 RESID 92 (G): N 102.404 102.404 102.332 0.072 RESID 92 (G): CA 44.305 44.305 44.781 -0.476 RESID 92 (G): H 8.391 8.391 8.396 -0.005 RESID 93 (V): N 123.090 123.090 121.824 1.266 RESID 93 (V): HA 4.002 4.002 3.839 0.163 RESID 93 (V): CA 61.266 61.266 63.300 -2.034 RESID 93 (V): CB 31.818 31.818 32.614 -0.796 RESID 93 (V): H 7.682 7.682 7.137 0.545 RESID 94 (V): N 128.414 128.414 126.636 1.778 RESID 94 (V): HA 4.134 4.134 4.108 0.026 RESID 94 (V): CA 62.340 62.340 61.495 0.846 RESID 94 (V): CB 30.116 30.116 32.396 -2.280 RESID 94 (V): H 8.400 8.400 8.299 0.101 RESID 95 (M): N 129.196 129.196 128.864 0.332 RESID 95 (M): HA 4.352 4.352 4.879 -0.527 RESID 95 (M): CA 53.674 53.674 54.276 -0.602 RESID 95 (M): CB 36.104 36.104 37.397 -1.293 RESID 95 (M): H 9.100 9.100 8.379 0.721 RESID 96 (S): N 111.540 111.540 117.003 -5.463 RESID 96 (S): HA 5.469 5.469 4.863 0.606 RESID 96 (S): CA 55.830 55.830 57.648 -1.819 RESID 96 (S): CB 65.471 65.471 64.384 1.087 RESID 96 (S): H 8.004 8.004 8.441 -0.437 RESID 97 (A): N 124.079 124.079 129.729 -5.650 RESID 97 (A): HA 4.788 4.788 4.802 -0.014 RESID 97 (A): CA 50.399 50.399 51.887 -1.488 RESID 97 (A): CB 22.544 22.544 21.893 0.651 RESID 97 (A): H 9.145 9.145 8.330 0.815 RESID 98 (T): N 117.342 117.342 118.539 -1.197 RESID 98 (T): HA 4.823 4.823 4.674 0.149 RESID 98 (T): CA 61.053 61.053 61.973 -0.920 RESID 98 (T): CB 69.913 69.913 69.723 0.190 RESID 98 (T): H 8.754 8.754 8.402 0.352 RESID 99 (I): N 125.689 125.689 123.337 2.352 RESID 99 (I): HA 4.111 4.111 4.589 -0.478 RESID 99 (I): CA 59.369 59.369 60.284 -0.915 RESID 99 (I): CB 39.691 39.691 39.220 0.471 RESID 99 (I): H 8.868 8.868 7.888 0.980 RESID 100 (V): N 129.871 129.871 123.828 6.043 RESID 100 (V): HA 4.666 4.666 4.669 -0.003 RESID 100 (V): CA 60.867 60.867 61.134 -0.267 RESID 100 (V): CB 29.610 29.610 31.438 -1.828 RESID 100 (V): H 8.818 8.818 8.477 0.341 RESID 101 (V): N 128.299 128.299 128.099 0.200 RESID 101 (V): HA 3.369 3.369 4.243 -0.874 RESID 101 (V): CA 64.327 64.327 62.520 1.807 RESID 101 (V): CB 30.974 30.974 32.001 -1.027 RESID 101 (V): H 8.795 8.795 7.713 1.082 RESID 102 (G): N 115.466 115.466 115.894 -0.428 RESID 102 (G): CA 43.680 43.680 44.430 -0.750 RESID 102 (G): H 8.393 8.393 8.335 0.058 RESID 103 (E): N 119.459 119.459 123.649 -4.190 RESID 103 (E): HA 4.955 4.955 4.577 0.378 RESID 103 (E): CA 54.746 54.746 56.398 -1.652 RESID 103 (E): CB 32.201 32.201 30.376 1.825 RESID 103 (E): H 8.386 8.386 8.180 0.206 RESID 104 (L): N 123.881 123.881 122.665 1.216 RESID 104 (L): HA 4.700 4.700 4.740 -0.040 RESID 104 (L): CA 52.567 52.567 55.849 -3.282 RESID 104 (L): CB 44.058 44.058 43.230 0.828 RESID 104 (L): H 8.735 8.735 8.293 0.442 N HA C CA CB H RESID 3 (T): -2.937 0.268 ----- -2.624 -0.021 0.111 RESID 4 (R): 0.328 ----- ----- ----- ----- 0.516 RESID 5 (P): ----- 0.179 ----- 2.849 -0.637 ----- RESID 6 (Y): 3.565 0.098 ----- -1.753 2.131 -0.473 RESID 7 (L): 5.895 ----- ----- ----- 0.627 0.146 RESID 8 (G): ----- ----- ----- 0.708 ----- ----- RESID 9 (F): -2.211 0.391 ----- -0.344 -0.949 -0.054 RESID 10 (R): -2.799 0.044 ----- -1.821 1.487 -0.436 RESID 11 (V): -0.933 -0.039 ----- -2.491 -0.400 0.178 RESID 12 (A): -7.384 -0.233 ----- -1.161 1.483 0.728 RESID 13 (V): -2.653 0.469 ----- -0.907 -0.372 -0.174 RESID 14 (G): 0.717 ----- ----- -2.229 ----- 0.739 RESID 15 (R): -1.090 0.389 ----- -1.369 0.009 -0.033 RESID 16 (D): 1.378 0.114 ----- -1.558 -0.673 0.207 RESID 17 (S): 0.742 -0.102 ----- -0.207 -1.530 0.369 RESID 18 (S): 1.961 0.200 ----- -1.176 -1.404 0.620 RESID 19 (G): -0.626 ----- ----- -0.469 ----- -0.405 RESID 20 (C): 2.157 -0.214 ----- 0.713 -3.903 -0.221 RESID 21 (T): 1.183 0.628 ----- -2.139 1.826 0.737 RESID 22 (T): 1.088 -0.167 ----- -1.020 0.485 0.424 RESID 23 (L): -1.533 -0.159 ----- -1.444 -1.785 0.471 RESID 24 (S): -0.421 0.384 ----- -1.823 -0.114 0.607 RESID 25 (I): -2.408 -0.805 ----- 0.637 -3.213 0.050 RESID 26 (Q): 3.414 0.027 ----- -2.301 1.091 0.510 RESID 27 (E): 1.525 ----- ----- 0.451 -0.836 -0.388 RESID 28 (V): ----- 0.084 ----- -0.139 2.839 ----- RESID 29 (T): 6.729 -0.302 ----- -0.324 -0.326 -0.457 RESID 30 (Q): 7.927 -0.983 ----- 3.026 -0.045 1.000 RESID 31 (T): 2.395 0.707 ----- -2.319 1.281 0.008 RESID 32 (Y): 1.533 0.068 ----- -3.124 -1.608 1.483 RESID 33 (T): -2.335 -0.110 ----- 0.446 -1.627 -0.252 RESID 34 (G): 3.770 ----- ----- 0.028 ----- 0.049 RESID 35 (S): -2.017 0.331 ----- -3.362 0.534 -0.403 RESID 36 (N): -2.250 -0.130 ----- 0.246 -0.352 0.511 RESID 37 (G): 2.620 ----- ----- -0.878 ----- 0.437 RESID 38 (G): -0.211 ----- ----- -0.815 ----- -0.411 RESID 39 (A): 1.673 -0.284 ----- -0.460 -2.802 0.220 RESID 40 (D): -1.512 0.074 ----- -1.357 0.170 -0.061 RESID 41 (L): 0.985 -0.117 ----- -1.449 -3.050 1.006 RESID 42 (M): -0.616 0.266 ----- -2.095 0.236 -0.017 RESID 43 (G): 1.570 ----- ----- -2.563 ----- 0.206 RESID 44 (P): ----- -0.074 ----- -2.881 0.474 ----- RESID 45 (A): -2.347 -0.386 ----- -0.483 -0.134 -0.067 RESID 46 (F): 2.151 -0.165 ----- -1.212 -0.084 0.272 RESID 47 (A): 2.489 -0.009 ----- -0.734 -0.526 1.398 RESID 48 (A): -1.447 -0.098 ----- 0.087 -1.100 -0.154 RESID 49 (G): -4.289 ----- ----- -1.190 ----- -0.299 RESID 50 (L): -1.530 -0.434 ----- -1.317 0.290 -0.670 RESID 51 (R): -5.449 ----- ----- -1.691 -1.122 0.528 RESID 52 (V): 0.702 -0.486 ----- 0.568 -0.747 0.193 RESID 53 (G): 1.508 ----- ----- -1.386 ----- 0.145 RESID 54 (D): 3.547 -0.451 ----- 1.702 -1.772 0.246 RESID 55 (Q): 0.774 0.202 ----- -1.825 -1.579 0.453 RESID 56 (L): -2.894 -0.476 ----- 1.097 -0.825 0.681 RESID 57 (V): 3.237 -0.018 ----- 0.322 0.200 0.711 RESID 58 (R): -0.488 1.318 ----- -4.817 5.330 0.399 RESID 59 (F): 3.387 0.163 ----- 1.114 2.258 1.022 RESID 60 (A): 0.339 -0.103 ----- -0.505 -2.673 0.493 RESID 61 (G): -0.459 ----- ----- -0.440 ----- 2.128 RESID 62 (Y): 3.906 0.477 ----- -1.743 3.432 0.758 RESID 63 (T): 9.293 -0.288 ----- 1.363 -2.890 1.150 RESID 64 (V): -0.564 -0.077 ----- -1.220 -2.059 -0.810 RESID 65 (T): -2.887 0.015 ----- -2.142 -0.220 0.677 RESID 66 (E): -4.413 0.114 ----- -2.162 0.386 -0.640 RESID 67 (L): 8.654 -0.603 ----- 0.066 -0.236 0.279 RESID 68 (A): -1.243 0.177 ----- -0.101 -1.652 0.924 RESID 69 (A): -1.054 -0.025 ----- -0.593 -0.992 -0.411 RESID 70 (F): -0.298 -0.278 ----- -0.055 -0.951 0.268 RESID 71 (N): -0.312 -0.267 ----- -2.057 -2.593 0.481 RESID 72 (T): 4.770 0.169 ----- -0.217 -1.176 0.629 RESID 73 (V): 0.441 -0.090 ----- 0.417 -0.205 -0.008 RESID 74 (V): 1.314 -0.132 ----- -0.161 -0.193 0.144 RESID 75 (A): -0.019 -0.013 ----- -0.105 -1.911 0.273 RESID 76 (R): -1.932 0.174 ----- -0.915 0.647 -0.212 RESID 77 (H): -5.441 0.327 ----- 0.240 2.776 0.614 RESID 78 (V): -1.016 -0.210 ----- 2.698 -2.867 0.404 RESID 79 (R): 6.912 ----- ----- -2.625 0.208 -0.710 RESID 80 (P): ----- -0.387 ----- -0.597 -0.782 ----- RESID 81 (S): 2.338 -0.488 ----- 2.352 ----- 0.484 RESID 82 (A): -2.454 -0.361 ----- 0.450 -2.562 -0.019 RESID 83 (S): -3.277 0.292 ----- -0.760 -0.565 -0.073 RESID 84 (I): 0.959 ----- ----- -1.904 0.785 1.839 RESID 85 (P): ----- 0.435 ----- -1.055 0.540 ----- RESID 86 (V): -3.099 0.518 ----- -1.426 -0.026 1.181 RESID 87 (V): 0.458 0.743 ----- -1.215 0.674 0.339 RESID 88 (F): -2.160 0.042 ----- -0.957 -1.463 1.196 RESID 89 (S): -6.170 0.628 ----- -2.058 -1.301 1.709 RESID 90 (R): 3.827 0.257 ----- -1.020 1.366 0.905 RESID 91 (D): 3.559 -0.113 ----- -0.376 0.100 0.703 RESID 92 (G): 0.072 ----- ----- -0.476 ----- -0.005 RESID 93 (V): 1.266 0.163 ----- -2.034 -0.796 0.545 RESID 94 (V): 1.778 0.026 ----- 0.846 -2.280 0.101 RESID 95 (M): 0.332 -0.527 ----- -0.602 -1.293 0.721 RESID 96 (S): -5.463 0.606 ----- -1.819 1.087 -0.437 RESID 97 (A): -5.650 -0.014 ----- -1.488 0.651 0.815 RESID 98 (T): -1.197 0.149 ----- -0.920 0.190 0.352 RESID 99 (I): 2.352 -0.478 ----- -0.915 0.471 0.980 RESID 100 (V): 6.043 -0.003 ----- -0.267 -1.828 0.341 RESID 101 (V): 0.200 -0.874 ----- 1.807 -1.027 1.082 RESID 102 (G): -0.428 ----- ----- -0.750 ----- 0.058 RESID 103 (E): -4.190 0.378 ----- -1.652 1.825 0.206 RESID 104 (L): 1.216 -0.040 ----- -3.282 0.828 0.442 DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 97 Average Difference: -0.251 +/- 3.206 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 107 Average Difference: 0.020 +/- 0.393 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: 1.572 ppm Count: 101 Average Difference: 0.795 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 89 Average Difference: 0.337 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 97 Average Difference: -0.332 +/- 0.565 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 121.710 0.901 RESID 2 (L): HA 4.392 4.392 4.584 -0.192 RESID 2 (L): CA 54.332 54.332 56.146 -1.814 RESID 2 (L): CB 41.317 41.317 43.016 -1.699 RESID 2 (L): H 8.535 8.535 8.458 0.077 RESID 3 (T): N 112.475 112.475 118.426 -5.951 RESID 3 (T): HA 4.777 4.777 4.798 -0.021 RESID 3 (T): CA 59.259 59.259 60.954 -1.695 RESID 3 (T): CB 70.185 70.185 70.953 -0.768 RESID 3 (T): H 7.903 7.903 8.227 -0.324 RESID 4 (R): N 120.183 120.183 118.992 1.191 RESID 4 (R): H 8.809 8.809 8.378 0.431 RESID 5 (P): HA 4.372 4.372 4.547 -0.175 RESID 5 (P): CA 65.017 65.017 62.500 2.517 RESID 5 (P): CB 31.588 31.588 32.538 -0.950 RESID 6 (Y): N 120.727 120.727 116.887 3.840 RESID 6 (Y): HA 4.634 4.634 4.711 -0.077 RESID 6 (Y): CA 56.076 56.076 57.489 -1.413 RESID 6 (Y): CB 41.054 41.054 41.016 0.038 RESID 6 (Y): H 7.530 7.530 8.293 -0.763 RESID 7 (L): N 126.575 126.575 121.427 5.148 RESID 7 (L): CB 42.407 42.407 41.300 1.107 RESID 7 (L): H 8.500 8.500 8.655 -0.155 RESID 8 (G): CA 45.707 45.707 45.047 0.660 RESID 9 (F): N 114.612 114.612 116.507 -1.895 RESID 9 (F): HA 5.358 5.358 4.850 0.508 RESID 9 (F): CA 55.262 55.262 54.770 0.492 RESID 9 (F): CB 39.454 39.454 39.862 -0.409 RESID 9 (F): H 7.102 7.102 6.965 0.137 RESID 10 (R): N 117.800 117.800 120.806 -3.006 RESID 10 (R): HA 4.671 4.671 4.704 -0.033 RESID 10 (R): CA 53.399 53.399 55.327 -1.928 RESID 10 (R): CB 33.815 33.815 33.369 0.446 RESID 10 (R): H 8.206 8.206 8.769 -0.563 RESID 11 (V): N 117.216 117.216 123.236 -6.020 RESID 11 (V): HA 5.167 5.167 4.821 0.346 RESID 11 (V): CA 58.190 58.190 60.241 -2.051 RESID 11 (V): CB 33.875 33.875 34.430 -0.555 RESID 11 (V): H 8.601 8.601 8.520 0.081 RESID 12 (A): N 123.025 123.025 133.001 -9.976 RESID 12 (A): HA 4.580 4.580 4.802 -0.222 RESID 12 (A): CA 49.543 49.543 50.958 -1.415 RESID 12 (A): CB 21.782 21.782 20.805 0.977 RESID 12 (A): H 8.861 8.861 8.137 0.724 RESID 13 (V): N 121.395 121.395 123.735 -2.340 RESID 13 (V): HA 4.551 4.551 4.207 0.344 RESID 13 (V): CA 61.283 61.283 60.934 0.349 RESID 13 (V): CB 31.694 31.694 32.864 -1.170 RESID 13 (V): H 8.585 8.585 8.553 0.032 RESID 14 (G): N 117.546 117.546 116.429 1.117 RESID 14 (G): CA 43.384 43.384 45.475 -2.091 RESID 14 (G): H 8.789 8.789 8.105 0.684 RESID 15 (R): N 120.075 120.075 120.596 -0.521 RESID 15 (R): HA 5.110 5.110 4.703 0.407 RESID 15 (R): CA 53.893 53.893 54.640 -0.747 RESID 15 (R): CB 32.756 32.756 31.676 1.080 RESID 15 (R): H 8.299 8.299 8.416 -0.117 RESID 16 (D): N 123.872 123.872 122.415 1.457 RESID 16 (D): HA 4.745 4.745 4.803 -0.058 RESID 16 (D): CA 51.371 51.371 52.825 -1.454 RESID 16 (D): CB 40.752 40.752 42.347 -1.595 RESID 16 (D): H 8.619 8.619 8.424 0.195 RESID 17 (S): N 114.309 114.309 115.156 -0.847 RESID 17 (S): HA 4.196 4.196 4.256 -0.060 RESID 17 (S): CA 59.950 59.950 60.848 -0.898 RESID 17 (S): CB 61.825 61.825 63.045 -1.220 RESID 17 (S): H 8.624 8.624 8.661 -0.037 RESID 18 (S): N 117.903 117.903 114.538 3.365 RESID 18 (S): HA 4.597 4.597 4.416 0.181 RESID 18 (S): CA 57.732 57.732 58.904 -1.172 RESID 18 (S): CB 63.470 63.470 63.807 -0.337 RESID 18 (S): H 8.385 8.385 8.128 0.257 RESID 19 (G): N 109.883 109.883 110.499 -0.616 RESID 19 (G): CA 44.171 44.171 46.067 -1.896 RESID 19 (G): H 8.214 8.214 7.900 0.314 RESID 20 (C): N 122.167 122.167 120.533 1.634 RESID 20 (C): HA 4.488 4.488 4.498 -0.010 RESID 20 (C): CA 58.037 58.037 57.698 0.339 RESID 20 (C): CB 26.685 26.685 28.703 -2.018 RESID 20 (C): H 8.286 8.286 8.294 -0.008 RESID 21 (T): N 119.387 119.387 113.989 5.398 RESID 21 (T): HA 4.764 4.764 3.993 0.771 RESID 21 (T): CA 61.953 61.953 63.792 -1.839 RESID 21 (T): CB 68.795 68.795 67.240 1.555 RESID 21 (T): H 8.626 8.626 7.961 0.665 RESID 22 (T): N 116.611 116.611 115.131 1.480 RESID 22 (T): HA 4.513 4.513 4.764 -0.251 RESID 22 (T): CA 58.918 58.918 60.039 -1.121 RESID 22 (T): CB 71.128 71.128 71.092 0.036 RESID 22 (T): H 8.343 8.343 7.654 0.689 RESID 23 (L): N 122.893 122.893 123.611 -0.718 RESID 23 (L): HA 4.932 4.932 5.185 -0.253 RESID 23 (L): CA 52.487 52.487 53.541 -1.054 RESID 23 (L): CB 42.265 42.265 45.174 -2.909 RESID 23 (L): H 9.157 9.157 8.624 0.533 RESID 24 (S): N 116.771 116.771 114.974 1.797 RESID 24 (S): HA 5.173 5.173 4.762 0.411 RESID 24 (S): CA 55.247 55.247 57.095 -1.848 RESID 24 (S): CB 64.841 64.841 65.056 -0.215 RESID 24 (S): H 8.656 8.656 8.012 0.644 RESID 25 (I): N 122.747 122.747 125.882 -3.135 RESID 25 (I): HA 4.031 4.031 4.826 -0.795 RESID 25 (I): CA 61.270 61.270 58.688 2.582 RESID 25 (I): CB 34.649 34.649 37.026 -2.377 RESID 25 (I): H 9.023 9.023 8.710 0.313 RESID 26 (Q): N 129.779 129.779 125.645 4.134 RESID 26 (Q): HA 4.429 4.429 4.444 -0.015 RESID 26 (Q): CA 54.587 54.587 56.709 -2.122 RESID 26 (Q): CB 30.276 30.276 29.277 0.999 RESID 26 (Q): H 9.093 9.093 8.503 0.590 RESID 27 (E): N 118.722 118.722 117.297 1.425 RESID 27 (E): CA 54.964 54.964 55.293 -0.329 RESID 27 (E): CB 33.022 33.022 33.721 -0.699 RESID 27 (E): H 7.479 7.479 8.033 -0.554 RESID 28 (V): HA 4.443 4.443 4.433 0.010 RESID 28 (V): CA 61.155 61.155 61.169 -0.014 RESID 28 (V): CB 33.680 33.680 32.508 1.173 RESID 29 (T): N 124.459 124.459 118.335 6.124 RESID 29 (T): HA 4.183 4.183 4.710 -0.527 RESID 29 (T): CA 62.474 62.474 62.340 0.134 RESID 29 (T): CB 68.811 68.811 69.493 -0.682 RESID 29 (T): H 8.009 8.009 8.478 -0.469 RESID 30 (Q): N 130.053 130.053 120.530 9.523 RESID 30 (Q): HA 3.522 3.522 4.349 -0.827 RESID 30 (Q): CA 58.886 58.886 55.233 3.652 RESID 30 (Q): CB 27.305 27.305 27.377 -0.072 RESID 30 (Q): H 9.321 9.321 8.235 1.086 RESID 31 (T): N 111.234 111.234 109.196 2.038 RESID 31 (T): HA 5.509 5.509 4.495 1.014 RESID 31 (T): CA 58.798 58.798 61.260 -2.462 RESID 31 (T): CB 71.374 71.374 70.160 1.214 RESID 31 (T): H 7.630 7.630 7.523 0.107 RESID 32 (Y): N 121.998 121.998 118.092 3.906 RESID 32 (Y): HA 4.803 4.803 5.283 -0.480 RESID 32 (Y): CA 54.799 54.799 56.292 -1.493 RESID 32 (Y): CB 39.718 39.718 40.514 -0.796 RESID 32 (Y): H 9.359 9.359 7.240 2.119 RESID 33 (T): N 114.039 114.039 115.707 -1.668 RESID 33 (T): HA 4.390 4.390 4.545 -0.155 RESID 33 (T): CA 59.896 59.896 61.532 -1.636 RESID 33 (T): CB 69.135 69.135 71.040 -1.905 RESID 33 (T): H 7.985 7.985 9.201 -1.216 RESID 34 (G): N 113.445 113.445 109.109 4.336 RESID 34 (G): CA 44.072 44.072 45.509 -1.437 RESID 34 (G): H 8.698 8.698 8.529 0.169 RESID 35 (S): N 113.837 113.837 118.816 -4.979 RESID 35 (S): HA 4.264 4.264 4.479 -0.215 RESID 35 (S): CA 57.651 57.651 58.982 -1.331 RESID 35 (S): CB 63.056 63.056 63.516 -0.460 RESID 35 (S): H 8.039 8.039 8.268 -0.229 RESID 36 (N): N 119.749 119.749 120.336 -0.587 RESID 36 (N): HA 4.584 4.584 4.873 -0.289 RESID 36 (N): CA 52.781 52.781 54.240 -1.459 RESID 36 (N): CB 37.186 37.186 41.189 -4.003 RESID 36 (N): H 8.767 8.767 8.986 -0.219 RESID 37 (G): N 110.628 110.628 106.559 4.069 RESID 37 (G): CA 44.585 44.585 44.764 -0.179 RESID 37 (G): H 8.496 8.496 8.602 -0.106 RESID 38 (G): N 108.654 108.654 108.178 0.476 RESID 38 (G): CA 44.100 44.100 44.878 -0.778 RESID 38 (G): H 7.955 7.955 8.144 -0.189 RESID 39 (A): N 123.326 123.326 126.758 -3.432 RESID 39 (A): HA 4.211 4.211 4.348 -0.137 RESID 39 (A): CA 50.838 50.838 52.484 -1.646 RESID 39 (A): CB 18.729 18.729 19.764 -1.035 RESID 39 (A): H 8.028 8.028 8.450 -0.422 RESID 40 (D): N 119.573 119.573 118.299 1.274 RESID 40 (D): HA 4.387 4.387 4.515 -0.128 RESID 40 (D): CA 53.994 53.994 54.612 -0.618 RESID 40 (D): CB 39.627 39.627 40.134 -0.507 RESID 40 (D): H 8.261 8.261 8.115 0.146 RESID 41 (L): N 123.899 123.899 122.802 1.097 RESID 41 (L): HA 4.442 4.442 4.388 0.054 RESID 41 (L): CA 52.221 52.221 56.099 -3.877 RESID 41 (L): CB 43.009 43.009 43.850 -0.841 RESID 41 (L): H 8.663 8.663 8.640 0.023 RESID 42 (M): N 119.684 119.684 117.306 2.378 RESID 42 (M): HA 4.730 4.730 4.460 0.270 RESID 42 (M): CA 54.695 54.695 56.087 -1.392 RESID 42 (M): CB 32.194 32.194 34.224 -2.030 RESID 42 (M): H 8.553 8.553 7.996 0.557 RESID 43 (G): N 113.052 113.052 110.531 2.521 RESID 43 (G): CA 43.378 43.378 46.583 -3.205 RESID 43 (G): H 8.618 8.618 8.578 0.040 RESID 44 (P): HA 4.720 4.720 4.656 0.064 RESID 44 (P): CA 61.231 61.231 64.138 -2.907 RESID 44 (P): CB 31.953 31.953 31.380 0.573 RESID 45 (A): N 120.693 120.693 122.944 -2.251 RESID 45 (A): HA 3.984 3.984 4.143 -0.159 RESID 45 (A): CA 53.804 53.804 54.921 -1.117 RESID 45 (A): CB 17.967 17.967 17.968 -0.001 RESID 45 (A): H 7.524 7.524 7.652 -0.128 RESID 46 (F): N 122.306 122.306 119.057 3.249 RESID 46 (F): HA 3.962 3.962 4.171 -0.209 RESID 46 (F): CA 60.326 60.326 60.116 0.210 RESID 46 (F): CB 38.620 38.620 38.948 -0.328 RESID 46 (F): H 8.603 8.603 8.300 0.303 RESID 47 (A): N 123.253 123.253 121.332 1.921 RESID 47 (A): HA 4.088 4.088 4.126 -0.038 RESID 47 (A): CA 53.951 53.951 53.887 0.064 RESID 47 (A): CB 17.647 17.647 18.564 -0.917 RESID 47 (A): H 9.199 9.199 7.888 1.311 RESID 48 (A): N 117.571 117.571 118.787 -1.216 RESID 48 (A): HA 4.303 4.303 4.216 0.087 RESID 48 (A): CA 51.687 51.687 51.861 -0.174 RESID 48 (A): CB 18.772 18.772 20.167 -1.395 RESID 48 (A): H 7.262 7.262 7.452 -0.190 RESID 49 (G): N 103.229 103.229 107.993 -4.764 RESID 49 (G): CA 43.619 43.619 44.711 -1.092 RESID 49 (G): H 7.461 7.461 7.576 -0.115 RESID 50 (L): N 120.470 120.470 121.780 -1.310 RESID 50 (L): HA 3.518 3.518 4.006 -0.488 RESID 50 (L): CA 54.412 54.412 55.591 -1.179 RESID 50 (L): CB 40.955 40.955 40.569 0.386 RESID 50 (L): H 7.224 7.224 7.775 -0.551 RESID 51 (R): N 119.645 119.645 124.424 -4.779 RESID 51 (R): CA 52.491 52.491 53.819 -1.328 RESID 51 (R): CB 33.816 33.816 34.967 -1.151 RESID 51 (R): H 8.678 8.678 7.914 0.764 RESID 52 (V): N 119.995 119.995 119.125 0.870 RESID 52 (V): HA 3.223 3.223 3.652 -0.429 RESID 52 (V): CA 64.218 64.218 64.075 0.144 RESID 52 (V): CB 30.149 30.149 30.691 -0.542 RESID 52 (V): H 8.482 8.482 8.321 0.161 RESID 53 (G): N 117.052 117.052 115.777 1.275 RESID 53 (G): CA 43.425 43.425 44.655 -1.230 RESID 53 (G): H 9.122 9.122 8.843 0.279 RESID 54 (D): N 124.203 124.203 120.899 3.304 RESID 54 (D): HA 4.833 4.833 4.939 -0.106 RESID 54 (D): CA 54.734 54.734 53.209 1.525 RESID 54 (D): CB 40.279 40.279 42.453 -2.175 RESID 54 (D): H 7.848 7.848 7.753 0.095 RESID 55 (Q): N 121.703 121.703 121.983 -0.280 RESID 55 (Q): HA 4.867 4.867 4.518 0.349 RESID 55 (Q): CA 53.526 53.526 55.378 -1.852 RESID 55 (Q): CB 29.032 29.032 29.346 -0.314 RESID 55 (Q): H 9.158 9.158 8.219 0.939 RESID 56 (L): N 124.733 124.733 125.853 -1.120 RESID 56 (L): HA 4.187 4.187 4.525 -0.338 RESID 56 (L): CA 55.195 55.195 54.212 0.984 RESID 56 (L): CB 42.013 42.013 40.391 1.622 RESID 56 (L): H 8.770 8.770 8.591 0.179 RESID 57 (V): N 123.383 123.383 121.817 1.566 RESID 57 (V): HA 4.308 4.308 4.559 -0.251 RESID 57 (V): CA 63.143 63.143 60.196 2.947 RESID 57 (V): CB 32.635 32.635 33.236 -0.601 RESID 57 (V): H 8.889 8.889 7.834 1.055 RESID 58 (R): N 118.094 118.094 119.203 -1.109 RESID 58 (R): HA 5.338 5.338 4.528 0.810 RESID 58 (R): CA 54.212 54.212 56.220 -2.008 RESID 58 (R): CB 34.613 34.613 33.387 1.226 RESID 58 (R): H 8.531 8.531 8.557 -0.026 RESID 59 (F): N 123.332 123.332 119.625 3.707 RESID 59 (F): HA 4.935 4.935 4.566 0.369 RESID 59 (F): CA 56.856 56.856 57.138 -0.282 RESID 59 (F): CB 42.971 42.971 39.316 3.655 RESID 59 (F): H 9.295 9.295 7.709 1.586 RESID 60 (A): N 127.537 127.537 130.338 -2.801 RESID 60 (A): HA 3.587 3.587 3.874 -0.287 RESID 60 (A): CA 52.374 52.374 53.676 -1.302 RESID 60 (A): CB 15.473 15.473 17.716 -2.244 RESID 60 (A): H 8.356 8.356 8.987 -0.631 RESID 61 (G): N 103.058 103.058 104.037 -0.979 RESID 61 (G): CA 43.787 43.787 44.871 -1.084 RESID 61 (G): H 9.178 9.178 7.914 1.264 RESID 62 (Y): N 120.218 120.218 115.340 4.878 RESID 62 (Y): HA 4.630 4.630 4.917 -0.287 RESID 62 (Y): CA 56.577 56.577 56.136 0.441 RESID 62 (Y): CB 38.892 38.892 37.709 1.183 RESID 62 (Y): H 7.888 7.888 7.378 0.510 RESID 63 (T): N 120.933 120.933 116.611 4.322 RESID 63 (T): HA 4.479 4.479 4.817 -0.338 RESID 63 (T): CA 62.851 62.851 62.527 0.324 RESID 63 (T): CB 67.848 67.848 69.966 -2.118 RESID 63 (T): H 9.108 9.108 7.759 1.349 RESID 64 (V): N 121.039 121.039 126.431 -5.392 RESID 64 (V): HA 4.599 4.599 4.511 0.088 RESID 64 (V): CA 58.867 58.867 61.143 -2.276 RESID 64 (V): CB 33.004 33.004 35.519 -2.515 RESID 64 (V): H 7.782 7.782 8.556 -0.774 RESID 65 (T): N 114.373 114.373 119.823 -5.450 RESID 65 (T): HA 4.452 4.452 4.498 -0.046 RESID 65 (T): CA 60.536 60.536 63.574 -3.038 RESID 65 (T): CB 69.037 69.037 69.318 -0.281 RESID 65 (T): H 9.053 9.053 8.229 0.824 RESID 66 (E): N 115.766 115.766 119.016 -3.250 RESID 66 (E): HA 4.563 4.563 4.530 0.033 RESID 66 (E): CA 53.387 53.387 55.808 -2.421 RESID 66 (E): CB 31.565 31.565 30.912 0.653 RESID 66 (E): H 7.345 7.345 7.732 -0.387 RESID 67 (L): N 124.674 124.674 118.055 6.619 RESID 67 (L): HA 3.934 3.934 4.575 -0.641 RESID 67 (L): CA 57.535 57.535 57.520 0.014 RESID 67 (L): CB 41.053 41.053 40.690 0.363 RESID 67 (L): H 8.906 8.906 8.518 0.388 RESID 68 (A): N 120.493 120.493 121.825 -1.332 RESID 68 (A): HA 4.136 4.136 3.963 0.173 RESID 68 (A): CA 54.674 54.674 54.982 -0.308 RESID 68 (A): CB 16.521 16.521 17.934 -1.413 RESID 68 (A): H 9.022 9.022 8.549 0.473 RESID 69 (A): N 119.695 119.695 121.374 -1.679 RESID 69 (A): HA 4.162 4.162 4.081 0.081 RESID 69 (A): CA 54.020 54.020 54.657 -0.637 RESID 69 (A): CB 17.663 17.663 18.362 -0.699 RESID 69 (A): H 7.258 7.258 7.690 -0.432 RESID 70 (F): N 119.274 119.274 119.320 -0.046 RESID 70 (F): HA 3.959 3.959 4.163 -0.204 RESID 70 (F): CA 60.960 60.960 61.180 -0.220 RESID 70 (F): CB 38.432 38.432 39.502 -1.069 RESID 70 (F): H 7.769 7.769 7.717 0.052 RESID 71 (N): N 117.363 117.363 118.216 -0.853 RESID 71 (N): HA 4.102 4.102 4.593 -0.491 RESID 71 (N): CA 54.697 54.697 55.982 -1.285 RESID 71 (N): CB 36.073 36.073 38.435 -2.362 RESID 71 (N): H 8.801 8.801 8.581 0.220 RESID 72 (T): N 119.746 119.746 117.378 2.368 RESID 72 (T): HA 4.220 4.220 3.973 0.247 RESID 72 (T): CA 65.927 65.927 67.065 -1.138 RESID 72 (T): CB 67.600 67.600 69.024 -1.424 RESID 72 (T): H 8.109 8.109 7.736 0.373 RESID 73 (V): N 123.156 123.156 120.563 2.593 RESID 73 (V): HA 3.455 3.455 3.573 -0.118 RESID 73 (V): CA 66.156 66.156 66.112 0.044 RESID 73 (V): CB 30.336 30.336 30.333 0.003 RESID 73 (V): H 7.744 7.744 7.905 -0.161 RESID 74 (V): N 120.420 120.420 120.057 0.363 RESID 74 (V): HA 3.366 3.366 3.521 -0.155 RESID 74 (V): CA 65.598 65.598 64.320 1.278 RESID 74 (V): CB 30.485 30.485 30.935 -0.450 RESID 74 (V): H 8.154 8.154 7.538 0.616 RESID 75 (A): N 120.206 120.206 120.775 -0.569 RESID 75 (A): HA 3.995 3.995 3.956 0.039 RESID 75 (A): CA 53.999 53.999 54.505 -0.506 RESID 75 (A): CB 16.964 16.964 18.564 -1.599 RESID 75 (A): H 7.788 7.788 7.636 0.152 RESID 76 (R): N 114.701 114.701 117.421 -2.720 RESID 76 (R): HA 4.085 4.085 3.973 0.112 RESID 76 (R): CA 56.982 56.982 58.023 -1.041 RESID 76 (R): CB 30.684 30.684 29.953 0.731 RESID 76 (R): H 7.705 7.705 7.966 -0.261 RESID 77 (H): N 112.695 112.695 117.536 -4.841 RESID 77 (H): HA 4.810 4.810 4.589 0.221 RESID 77 (H): CA 56.161 56.161 54.444 1.717 RESID 77 (H): CB 31.033 31.033 27.455 3.578 RESID 77 (H): H 8.123 8.123 7.380 0.743 RESID 78 (V): N 119.219 119.219 120.644 -1.425 RESID 78 (V): HA 3.893 3.893 4.127 -0.234 RESID 78 (V): CA 63.565 63.565 61.362 2.203 RESID 78 (V): CB 29.128 29.128 31.769 -2.641 RESID 78 (V): H 8.034 8.034 7.552 0.482 RESID 79 (R): N 126.908 126.908 119.740 7.168 RESID 79 (R): CA 51.361 51.361 53.516 -2.155 RESID 79 (R): CB 30.191 30.191 29.689 0.502 RESID 79 (R): H 7.023 7.023 7.759 -0.736 RESID 80 (P): HA 4.025 4.025 4.383 -0.358 RESID 80 (P): CA 63.570 63.570 63.095 0.475 RESID 80 (P): CB 31.212 31.212 31.526 -0.314 RESID 81 (S): N 115.039 115.039 116.765 -1.726 RESID 81 (S): HA 4.047 4.047 4.049 -0.002 RESID 81 (S): CA 60.713 60.713 58.514 2.199 RESID 81 (S): H 8.210 8.210 8.626 -0.416 RESID 82 (A): N 123.546 123.546 123.520 0.026 RESID 82 (A): HA 4.346 4.346 4.513 -0.167 RESID 82 (A): CA 51.506 51.506 51.416 0.090 RESID 82 (A): CB 19.095 19.095 20.476 -1.381 RESID 82 (A): H 7.770 7.770 7.483 0.287 RESID 83 (S): N 116.753 116.753 118.394 -1.641 RESID 83 (S): HA 5.129 5.129 5.051 0.078 RESID 83 (S): CA 56.582 56.582 57.544 -0.962 RESID 83 (S): CB 62.554 62.554 64.059 -1.505 RESID 83 (S): H 8.524 8.524 8.508 0.016 RESID 84 (I): N 126.985 126.985 127.156 -0.171 RESID 84 (I): CA 54.786 54.786 56.694 -1.908 RESID 84 (I): CB 38.424 38.424 40.228 -1.804 RESID 84 (I): H 9.599 9.599 8.021 1.578 RESID 85 (P): HA 4.945 4.945 4.500 0.445 RESID 85 (P): CA 61.554 61.554 62.742 -1.188 RESID 85 (P): CB 31.427 31.427 31.119 0.308 RESID 86 (V): N 123.811 123.811 125.081 -1.270 RESID 86 (V): HA 4.849 4.849 4.351 0.498 RESID 86 (V): CA 59.773 59.773 61.597 -1.824 RESID 86 (V): CB 34.644 34.644 34.478 0.166 RESID 86 (V): H 9.033 9.033 7.692 1.341 RESID 87 (V): N 127.839 127.839 127.418 0.421 RESID 87 (V): HA 4.972 4.972 4.178 0.794 RESID 87 (V): CA 60.693 60.693 62.412 -1.719 RESID 87 (V): CB 32.418 32.418 32.239 0.179 RESID 87 (V): H 9.132 9.132 8.576 0.556 RESID 88 (F): N 127.301 127.301 125.996 1.305 RESID 88 (F): HA 5.618 5.618 5.605 0.013 RESID 88 (F): CA 54.211 54.211 54.474 -0.263 RESID 88 (F): CB 41.002 41.002 41.856 -0.854 RESID 88 (F): H 9.248 9.248 8.075 1.173 RESID 89 (S): N 113.734 113.734 115.400 -1.666 RESID 89 (S): HA 5.336 5.336 5.003 0.333 RESID 89 (S): CA 54.452 54.452 56.731 -2.279 RESID 89 (S): CB 64.474 64.474 66.154 -1.680 RESID 89 (S): H 9.689 9.689 8.113 1.576 RESID 90 (R): N 128.114 128.114 124.052 4.062 RESID 90 (R): HA 4.747 4.747 4.627 0.120 RESID 90 (R): CA 54.122 54.122 55.082 -0.960 RESID 90 (R): CB 32.336 32.336 31.512 0.824 RESID 90 (R): H 8.561 8.561 8.032 0.529 RESID 91 (D): N 129.790 129.790 124.169 5.621 RESID 91 (D): HA 4.269 4.269 4.622 -0.353 RESID 91 (D): CA 54.501 54.501 55.170 -0.669 RESID 91 (D): CB 39.081 39.081 38.764 0.317 RESID 91 (D): H 9.461 9.461 8.658 0.803 RESID 92 (G): N 102.404 102.404 103.806 -1.402 RESID 92 (G): CA 44.305 44.305 45.092 -0.787 RESID 92 (G): H 8.391 8.391 8.797 -0.406 RESID 93 (V): N 123.090 123.090 124.272 -1.182 RESID 93 (V): HA 4.002 4.002 3.858 0.144 RESID 93 (V): CA 61.266 61.266 63.672 -2.406 RESID 93 (V): CB 31.818 31.818 32.265 -0.447 RESID 93 (V): H 7.682 7.682 7.182 0.500 RESID 94 (V): N 128.414 128.414 127.916 0.498 RESID 94 (V): HA 4.134 4.134 4.058 0.076 RESID 94 (V): CA 62.340 62.340 61.369 0.971 RESID 94 (V): CB 30.116 30.116 32.632 -2.515 RESID 94 (V): H 8.400 8.400 8.202 0.198 RESID 95 (M): N 129.196 129.196 128.860 0.336 RESID 95 (M): HA 4.352 4.352 4.773 -0.421 RESID 95 (M): CA 53.674 53.674 53.856 -0.182 RESID 95 (M): CB 36.104 36.104 36.827 -0.723 RESID 95 (M): H 9.100 9.100 7.986 1.114 RESID 96 (S): N 111.540 111.540 116.069 -4.529 RESID 96 (S): HA 5.469 5.469 4.760 0.709 RESID 96 (S): CA 55.830 55.830 57.169 -1.339 RESID 96 (S): CB 65.471 65.471 64.971 0.500 RESID 96 (S): H 8.004 8.004 8.332 -0.328 RESID 97 (A): N 124.079 124.079 127.794 -3.715 RESID 97 (A): HA 4.788 4.788 4.706 0.082 RESID 97 (A): CA 50.399 50.399 51.784 -1.385 RESID 97 (A): CB 22.544 22.544 22.102 0.442 RESID 97 (A): H 9.145 9.145 8.186 0.959 RESID 98 (T): N 117.342 117.342 118.438 -1.096 RESID 98 (T): HA 4.823 4.823 4.584 0.239 RESID 98 (T): CA 61.053 61.053 62.399 -1.346 RESID 98 (T): CB 69.913 69.913 69.210 0.703 RESID 98 (T): H 8.754 8.754 8.342 0.412 RESID 99 (I): N 125.689 125.689 125.107 0.582 RESID 99 (I): HA 4.111 4.111 4.395 -0.284 RESID 99 (I): CA 59.369 59.369 60.570 -1.201 RESID 99 (I): CB 39.691 39.691 38.271 1.420 RESID 99 (I): H 8.868 8.868 8.038 0.830 RESID 100 (V): N 129.871 129.871 124.027 5.844 RESID 100 (V): HA 4.666 4.666 4.626 0.040 RESID 100 (V): CA 60.867 60.867 60.060 0.807 RESID 100 (V): CB 29.610 29.610 30.943 -1.333 RESID 100 (V): H 8.818 8.818 8.404 0.414 RESID 101 (V): N 128.299 128.299 127.122 1.177 RESID 101 (V): HA 3.369 3.369 4.185 -0.816 RESID 101 (V): CA 64.327 64.327 61.688 2.639 RESID 101 (V): CB 30.974 30.974 31.294 -0.320 RESID 101 (V): H 8.795 8.795 7.757 1.038 RESID 102 (G): N 115.466 115.466 114.316 1.150 RESID 102 (G): CA 43.680 43.680 44.210 -0.530 RESID 102 (G): H 8.393 8.393 8.377 0.016 RESID 103 (E): N 119.459 119.459 121.245 -1.786 RESID 103 (E): HA 4.955 4.955 4.439 0.516 RESID 103 (E): CA 54.746 54.746 56.863 -2.117 RESID 103 (E): CB 32.201 32.201 30.570 1.631 RESID 103 (E): H 8.386 8.386 8.631 -0.245 RESID 104 (L): N 123.881 123.881 121.141 2.740 RESID 104 (L): HA 4.700 4.700 4.453 0.247 RESID 104 (L): CA 52.567 52.567 54.015 -1.448 RESID 104 (L): CB 44.058 44.058 40.600 3.458 RESID 104 (L): H 8.735 8.735 7.835 0.900 N HA C CA CB H RESID 3 (T): -5.951 -0.021 ----- -1.695 -0.768 -0.324 RESID 4 (R): 1.191 ----- ----- ----- ----- 0.431 RESID 5 (P): ----- -0.175 ----- 2.517 -0.950 ----- RESID 6 (Y): 3.840 -0.077 ----- -1.413 0.038 -0.763 RESID 7 (L): 5.148 ----- ----- ----- 1.107 -0.155 RESID 8 (G): ----- ----- ----- 0.660 ----- ----- RESID 9 (F): -1.895 0.508 ----- 0.492 -0.409 0.137 RESID 10 (R): -3.006 -0.033 ----- -1.928 0.446 -0.563 RESID 11 (V): -6.020 0.346 ----- -2.051 -0.555 0.081 RESID 12 (A): -9.976 -0.222 ----- -1.415 0.977 0.724 RESID 13 (V): -2.340 0.344 ----- 0.349 -1.170 0.032 RESID 14 (G): 1.117 ----- ----- -2.091 ----- 0.684 RESID 15 (R): -0.521 0.407 ----- -0.747 1.080 -0.117 RESID 16 (D): 1.457 -0.058 ----- -1.454 -1.595 0.195 RESID 17 (S): -0.847 -0.060 ----- -0.898 -1.220 -0.037 RESID 18 (S): 3.365 0.181 ----- -1.172 -0.337 0.257 RESID 19 (G): -0.616 ----- ----- -1.896 ----- 0.314 RESID 20 (C): 1.634 -0.010 ----- 0.339 -2.018 -0.008 RESID 21 (T): 5.398 0.771 ----- -1.839 1.555 0.665 RESID 22 (T): 1.480 -0.251 ----- -1.121 0.036 0.689 RESID 23 (L): -0.718 -0.253 ----- -1.054 -2.909 0.533 RESID 24 (S): 1.797 0.411 ----- -1.848 -0.215 0.644 RESID 25 (I): -3.135 -0.795 ----- 2.582 -2.377 0.313 RESID 26 (Q): 4.134 -0.015 ----- -2.122 0.999 0.590 RESID 27 (E): 1.425 ----- ----- -0.329 -0.699 -0.554 RESID 28 (V): ----- 0.010 ----- -0.014 1.173 ----- RESID 29 (T): 6.124 -0.527 ----- 0.134 -0.682 -0.469 RESID 30 (Q): 9.523 -0.827 ----- 3.652 -0.072 1.086 RESID 31 (T): 2.038 1.014 ----- -2.462 1.214 0.107 RESID 32 (Y): 3.906 -0.480 ----- -1.493 -0.796 2.119 RESID 33 (T): -1.668 -0.155 ----- -1.636 -1.905 -1.216 RESID 34 (G): 4.336 ----- ----- -1.437 ----- 0.169 RESID 35 (S): -4.979 -0.215 ----- -1.331 -0.460 -0.229 RESID 36 (N): -0.587 -0.289 ----- -1.459 -4.003 -0.219 RESID 37 (G): 4.069 ----- ----- -0.179 ----- -0.106 RESID 38 (G): 0.476 ----- ----- -0.778 ----- -0.189 RESID 39 (A): -3.432 -0.137 ----- -1.646 -1.035 -0.422 RESID 40 (D): 1.274 -0.128 ----- -0.618 -0.507 0.146 RESID 41 (L): 1.097 0.054 ----- -3.877 -0.841 0.023 RESID 42 (M): 2.378 0.270 ----- -1.392 -2.030 0.557 RESID 43 (G): 2.521 ----- ----- -3.205 ----- 0.040 RESID 44 (P): ----- 0.064 ----- -2.907 0.573 ----- RESID 45 (A): -2.251 -0.159 ----- -1.117 -0.001 -0.128 RESID 46 (F): 3.249 -0.209 ----- 0.210 -0.328 0.303 RESID 47 (A): 1.921 -0.038 ----- 0.064 -0.917 1.311 RESID 48 (A): -1.216 0.087 ----- -0.174 -1.395 -0.190 RESID 49 (G): -4.764 ----- ----- -1.092 ----- -0.115 RESID 50 (L): -1.310 -0.488 ----- -1.179 0.386 -0.551 RESID 51 (R): -4.779 ----- ----- -1.328 -1.151 0.764 RESID 52 (V): 0.870 -0.429 ----- 0.144 -0.542 0.161 RESID 53 (G): 1.275 ----- ----- -1.230 ----- 0.279 RESID 54 (D): 3.304 -0.106 ----- 1.525 -2.175 0.095 RESID 55 (Q): -0.280 0.349 ----- -1.852 -0.314 0.939 RESID 56 (L): -1.120 -0.338 ----- 0.984 1.622 0.179 RESID 57 (V): 1.566 -0.251 ----- 2.947 -0.601 1.055 RESID 58 (R): -1.109 0.810 ----- -2.008 1.226 -0.026 RESID 59 (F): 3.707 0.369 ----- -0.282 3.655 1.586 RESID 60 (A): -2.801 -0.287 ----- -1.302 -2.244 -0.631 RESID 61 (G): -0.979 ----- ----- -1.084 ----- 1.264 RESID 62 (Y): 4.878 -0.287 ----- 0.441 1.183 0.510 RESID 63 (T): 4.322 -0.338 ----- 0.324 -2.118 1.349 RESID 64 (V): -5.392 0.088 ----- -2.276 -2.515 -0.774 RESID 65 (T): -5.450 -0.046 ----- -3.038 -0.281 0.824 RESID 66 (E): -3.250 0.033 ----- -2.421 0.653 -0.387 RESID 67 (L): 6.619 -0.641 ----- 0.014 0.363 0.388 RESID 68 (A): -1.332 0.173 ----- -0.308 -1.413 0.473 RESID 69 (A): -1.679 0.081 ----- -0.637 -0.699 -0.432 RESID 70 (F): -0.046 -0.204 ----- -0.220 -1.069 0.052 RESID 71 (N): -0.853 -0.491 ----- -1.285 -2.362 0.220 RESID 72 (T): 2.368 0.247 ----- -1.138 -1.424 0.373 RESID 73 (V): 2.593 -0.118 ----- 0.044 0.003 -0.161 RESID 74 (V): 0.363 -0.155 ----- 1.278 -0.450 0.616 RESID 75 (A): -0.569 0.039 ----- -0.506 -1.599 0.152 RESID 76 (R): -2.720 0.112 ----- -1.041 0.731 -0.261 RESID 77 (H): -4.841 0.221 ----- 1.717 3.578 0.743 RESID 78 (V): -1.425 -0.234 ----- 2.203 -2.641 0.482 RESID 79 (R): 7.168 ----- ----- -2.155 0.502 -0.736 RESID 80 (P): ----- -0.358 ----- 0.475 -0.314 ----- RESID 81 (S): -1.726 -0.002 ----- 2.199 ----- -0.416 RESID 82 (A): 0.026 -0.167 ----- 0.090 -1.381 0.287 RESID 83 (S): -1.641 0.078 ----- -0.962 -1.505 0.016 RESID 84 (I): -0.171 ----- ----- -1.908 -1.804 1.578 RESID 85 (P): ----- 0.445 ----- -1.188 0.308 ----- RESID 86 (V): -1.270 0.498 ----- -1.824 0.166 1.341 RESID 87 (V): 0.421 0.794 ----- -1.719 0.179 0.556 RESID 88 (F): 1.305 0.013 ----- -0.263 -0.854 1.173 RESID 89 (S): -1.666 0.333 ----- -2.279 -1.680 1.576 RESID 90 (R): 4.062 0.120 ----- -0.960 0.824 0.529 RESID 91 (D): 5.621 -0.353 ----- -0.669 0.317 0.803 RESID 92 (G): -1.402 ----- ----- -0.787 ----- -0.406 RESID 93 (V): -1.182 0.144 ----- -2.406 -0.447 0.500 RESID 94 (V): 0.498 0.076 ----- 0.971 -2.515 0.198 RESID 95 (M): 0.336 -0.421 ----- -0.182 -0.723 1.114 RESID 96 (S): -4.529 0.709 ----- -1.339 0.500 -0.328 RESID 97 (A): -3.715 0.082 ----- -1.385 0.442 0.959 RESID 98 (T): -1.096 0.239 ----- -1.346 0.703 0.412 RESID 99 (I): 0.582 -0.284 ----- -1.201 1.420 0.830 RESID 100 (V): 5.844 0.040 ----- 0.807 -1.333 0.414 RESID 101 (V): 1.177 -0.816 ----- 2.639 -0.320 1.038 RESID 102 (G): 1.150 ----- ----- -0.530 ----- 0.016 RESID 103 (E): -1.786 0.516 ----- -2.117 1.631 -0.245 RESID 104 (L): 2.740 0.247 ----- -1.448 3.458 0.900 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 97 Average Difference: -0.253 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 107 Average Difference: 0.006 +/- 0.381 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: 1.574 ppm Count: 101 Average Difference: 0.730 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 89 Average Difference: 0.397 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 97 Average Difference: -0.287 +/- 0.610 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 122.810 -0.199 RESID 2 (L): HA 4.392 4.392 4.642 -0.250 RESID 2 (L): CA 54.332 54.332 56.125 -1.793 RESID 2 (L): CB 41.317 41.317 43.017 -1.700 RESID 2 (L): H 8.535 8.535 8.769 -0.234 RESID 3 (T): N 112.475 112.475 118.032 -5.557 RESID 3 (T): HA 4.777 4.777 4.742 0.035 RESID 3 (T): CA 59.259 59.259 61.484 -2.225 RESID 3 (T): CB 70.185 70.185 71.229 -1.044 RESID 3 (T): H 7.903 7.903 8.243 -0.340 RESID 4 (R): N 120.183 120.183 120.846 -0.663 RESID 4 (R): H 8.809 8.809 8.420 0.389 RESID 5 (P): HA 4.372 4.372 4.538 -0.166 RESID 5 (P): CA 65.017 65.017 62.567 2.450 RESID 5 (P): CB 31.588 31.588 32.561 -0.973 RESID 6 (Y): N 120.727 120.727 119.269 1.458 RESID 6 (Y): HA 4.634 4.634 4.482 0.152 RESID 6 (Y): CA 56.076 56.076 58.268 -2.192 RESID 6 (Y): CB 41.054 41.054 39.726 1.328 RESID 6 (Y): H 7.530 7.530 8.203 -0.673 RESID 7 (L): N 126.575 126.575 123.494 3.081 RESID 7 (L): CB 42.407 42.407 41.328 1.079 RESID 7 (L): H 8.500 8.500 8.031 0.469 RESID 8 (G): CA 45.707 45.707 45.126 0.581 RESID 9 (F): N 114.612 114.612 114.269 0.343 RESID 9 (F): HA 5.358 5.358 5.031 0.327 RESID 9 (F): CA 55.262 55.262 54.098 1.164 RESID 9 (F): CB 39.454 39.454 40.231 -0.777 RESID 9 (F): H 7.102 7.102 7.470 -0.368 RESID 10 (R): N 117.800 117.800 119.037 -1.237 RESID 10 (R): HA 4.671 4.671 4.635 0.036 RESID 10 (R): CA 53.399 53.399 54.803 -1.403 RESID 10 (R): CB 33.815 33.815 33.381 0.434 RESID 10 (R): H 8.206 8.206 8.858 -0.652 RESID 11 (V): N 117.216 117.216 114.459 2.757 RESID 11 (V): HA 5.167 5.167 5.285 -0.118 RESID 11 (V): CA 58.190 58.190 60.530 -2.340 RESID 11 (V): CB 33.875 33.875 35.243 -1.368 RESID 11 (V): H 8.601 8.601 8.192 0.409 RESID 12 (A): N 123.025 123.025 129.598 -6.573 RESID 12 (A): HA 4.580 4.580 4.840 -0.260 RESID 12 (A): CA 49.543 49.543 50.738 -1.195 RESID 12 (A): CB 21.782 21.782 20.328 1.454 RESID 12 (A): H 8.861 8.861 8.149 0.712 RESID 13 (V): N 121.395 121.395 123.604 -2.209 RESID 13 (V): HA 4.551 4.551 4.051 0.500 RESID 13 (V): CA 61.283 61.283 62.449 -1.166 RESID 13 (V): CB 31.694 31.694 32.970 -1.276 RESID 13 (V): H 8.585 8.585 8.587 -0.002 RESID 14 (G): N 117.546 117.546 115.837 1.709 RESID 14 (G): CA 43.384 43.384 45.391 -2.007 RESID 14 (G): H 8.789 8.789 8.072 0.717 RESID 15 (R): N 120.075 120.075 121.528 -1.453 RESID 15 (R): HA 5.110 5.110 4.794 0.316 RESID 15 (R): CA 53.893 53.893 55.102 -1.209 RESID 15 (R): CB 32.756 32.756 32.480 0.276 RESID 15 (R): H 8.299 8.299 8.417 -0.118 RESID 16 (D): N 123.872 123.872 119.953 3.919 RESID 16 (D): HA 4.745 4.745 4.671 0.074 RESID 16 (D): CA 51.371 51.371 52.954 -1.583 RESID 16 (D): CB 40.752 40.752 41.636 -0.884 RESID 16 (D): H 8.619 8.619 8.441 0.178 RESID 17 (S): N 114.309 114.309 113.920 0.389 RESID 17 (S): HA 4.196 4.196 4.274 -0.078 RESID 17 (S): CA 59.950 59.950 60.302 -0.352 RESID 17 (S): CB 61.825 61.825 63.450 -1.625 RESID 17 (S): H 8.624 8.624 8.328 0.296 RESID 18 (S): N 117.903 117.903 114.403 3.500 RESID 18 (S): HA 4.597 4.597 4.460 0.137 RESID 18 (S): CA 57.732 57.732 58.567 -0.835 RESID 18 (S): CB 63.470 63.470 64.320 -0.850 RESID 18 (S): H 8.385 8.385 7.726 0.659 RESID 19 (G): N 109.883 109.883 109.512 0.371 RESID 19 (G): CA 44.171 44.171 44.671 -0.500 RESID 19 (G): H 8.214 8.214 8.338 -0.124 RESID 20 (C): N 122.167 122.167 119.242 2.925 RESID 20 (C): HA 4.488 4.488 4.746 -0.258 RESID 20 (C): CA 58.037 58.037 57.299 0.738 RESID 20 (C): CB 26.685 26.685 30.522 -3.837 RESID 20 (C): H 8.286 8.286 8.427 -0.141 RESID 21 (T): N 119.387 119.387 117.802 1.585 RESID 21 (T): HA 4.764 4.764 4.142 0.622 RESID 21 (T): CA 61.953 61.953 63.965 -2.011 RESID 21 (T): CB 68.795 68.795 67.392 1.403 RESID 21 (T): H 8.626 8.626 7.903 0.723 RESID 22 (T): N 116.611 116.611 116.719 -0.108 RESID 22 (T): HA 4.513 4.513 4.695 -0.182 RESID 22 (T): CA 58.918 58.918 60.534 -1.616 RESID 22 (T): CB 71.128 71.128 71.348 -0.220 RESID 22 (T): H 8.343 8.343 7.885 0.458 RESID 23 (L): N 122.893 122.893 124.571 -1.678 RESID 23 (L): HA 4.932 4.932 5.234 -0.302 RESID 23 (L): CA 52.487 52.487 53.801 -1.314 RESID 23 (L): CB 42.265 42.265 44.446 -2.181 RESID 23 (L): H 9.157 9.157 8.791 0.366 RESID 24 (S): N 116.771 116.771 115.668 1.103 RESID 24 (S): HA 5.173 5.173 4.787 0.386 RESID 24 (S): CA 55.247 55.247 56.845 -1.598 RESID 24 (S): CB 64.841 64.841 64.609 0.232 RESID 24 (S): H 8.656 8.656 8.038 0.618 RESID 25 (I): N 122.747 122.747 128.063 -5.316 RESID 25 (I): HA 4.031 4.031 4.671 -0.640 RESID 25 (I): CA 61.270 61.270 61.324 -0.054 RESID 25 (I): CB 34.649 34.649 38.013 -3.364 RESID 25 (I): H 9.023 9.023 9.096 -0.073 RESID 26 (Q): N 129.779 129.779 126.626 3.153 RESID 26 (Q): HA 4.429 4.429 4.465 -0.036 RESID 26 (Q): CA 54.587 54.587 56.698 -2.111 RESID 26 (Q): CB 30.276 30.276 29.388 0.888 RESID 26 (Q): H 9.093 9.093 8.635 0.458 RESID 27 (E): N 118.722 118.722 118.233 0.489 RESID 27 (E): CA 54.964 54.964 55.049 -0.085 RESID 27 (E): CB 33.022 33.022 34.089 -1.067 RESID 27 (E): H 7.479 7.479 7.854 -0.375 RESID 28 (V): HA 4.443 4.443 4.350 0.093 RESID 28 (V): CA 61.155 61.155 61.859 -0.704 RESID 28 (V): CB 33.680 33.680 32.272 1.408 RESID 29 (T): N 124.459 124.459 119.154 5.305 RESID 29 (T): HA 4.183 4.183 4.383 -0.200 RESID 29 (T): CA 62.474 62.474 62.582 -0.108 RESID 29 (T): CB 68.811 68.811 69.329 -0.518 RESID 29 (T): H 8.009 8.009 8.438 -0.429 RESID 30 (Q): N 130.053 130.053 121.158 8.895 RESID 30 (Q): HA 3.522 3.522 4.371 -0.849 RESID 30 (Q): CA 58.886 58.886 56.455 2.431 RESID 30 (Q): CB 27.305 27.305 26.355 0.950 RESID 30 (Q): H 9.321 9.321 8.499 0.822 RESID 31 (T): N 111.234 111.234 108.085 3.149 RESID 31 (T): HA 5.509 5.509 4.544 0.965 RESID 31 (T): CA 58.798 58.798 61.640 -2.842 RESID 31 (T): CB 71.374 71.374 70.265 1.109 RESID 31 (T): H 7.630 7.630 8.409 -0.779 RESID 32 (Y): N 121.998 121.998 120.725 1.273 RESID 32 (Y): HA 4.803 4.803 4.737 0.066 RESID 32 (Y): CA 54.799 54.799 58.652 -3.853 RESID 32 (Y): CB 39.718 39.718 41.782 -2.064 RESID 32 (Y): H 9.359 9.359 7.567 1.792 RESID 33 (T): N 114.039 114.039 117.154 -3.115 RESID 33 (T): HA 4.390 4.390 4.559 -0.169 RESID 33 (T): CA 59.896 59.896 60.604 -0.708 RESID 33 (T): CB 69.135 69.135 70.884 -1.749 RESID 33 (T): H 7.985 7.985 8.080 -0.095 RESID 34 (G): N 113.445 113.445 107.774 5.671 RESID 34 (G): CA 44.072 44.072 45.179 -1.107 RESID 34 (G): H 8.698 8.698 7.824 0.874 RESID 35 (S): N 113.837 113.837 115.039 -1.202 RESID 35 (S): HA 4.264 4.264 3.994 0.270 RESID 35 (S): CA 57.651 57.651 61.127 -3.476 RESID 35 (S): CB 63.056 63.056 62.619 0.437 RESID 35 (S): H 8.039 8.039 8.729 -0.690 RESID 36 (N): N 119.749 119.749 121.771 -2.022 RESID 36 (N): HA 4.584 4.584 4.737 -0.153 RESID 36 (N): CA 52.781 52.781 55.001 -2.220 RESID 36 (N): CB 37.186 37.186 39.358 -2.172 RESID 36 (N): H 8.767 8.767 8.301 0.466 RESID 37 (G): N 110.628 110.628 108.024 2.604 RESID 37 (G): CA 44.585 44.585 44.128 0.457 RESID 37 (G): H 8.496 8.496 8.135 0.361 RESID 38 (G): N 108.654 108.654 108.649 0.005 RESID 38 (G): CA 44.100 44.100 45.858 -1.758 RESID 38 (G): H 7.955 7.955 7.884 0.071 RESID 39 (A): N 123.326 123.326 127.844 -4.518 RESID 39 (A): HA 4.211 4.211 4.352 -0.141 RESID 39 (A): CA 50.838 50.838 51.805 -0.967 RESID 39 (A): CB 18.729 18.729 20.162 -1.433 RESID 39 (A): H 8.028 8.028 8.019 0.009 RESID 40 (D): N 119.573 119.573 118.991 0.582 RESID 40 (D): HA 4.387 4.387 4.240 0.147 RESID 40 (D): CA 53.994 53.994 54.939 -0.945 RESID 40 (D): CB 39.627 39.627 39.681 -0.054 RESID 40 (D): H 8.261 8.261 7.976 0.285 RESID 41 (L): N 123.899 123.899 123.957 -0.058 RESID 41 (L): HA 4.442 4.442 4.456 -0.014 RESID 41 (L): CA 52.221 52.221 55.602 -3.381 RESID 41 (L): CB 43.009 43.009 44.433 -1.424 RESID 41 (L): H 8.663 8.663 8.231 0.432 RESID 42 (M): N 119.684 119.684 117.450 2.234 RESID 42 (M): HA 4.730 4.730 4.489 0.241 RESID 42 (M): CA 54.695 54.695 55.985 -1.290 RESID 42 (M): CB 32.194 32.194 34.767 -2.573 RESID 42 (M): H 8.553 8.553 8.126 0.427 RESID 43 (G): N 113.052 113.052 110.750 2.302 RESID 43 (G): CA 43.378 43.378 46.733 -3.355 RESID 43 (G): H 8.618 8.618 8.550 0.068 RESID 44 (P): HA 4.720 4.720 4.659 0.061 RESID 44 (P): CA 61.231 61.231 64.224 -2.993 RESID 44 (P): CB 31.953 31.953 31.533 0.420 RESID 45 (A): N 120.693 120.693 120.446 0.247 RESID 45 (A): HA 3.984 3.984 4.333 -0.349 RESID 45 (A): CA 53.804 53.804 54.275 -0.471 RESID 45 (A): CB 17.967 17.967 18.677 -0.710 RESID 45 (A): H 7.524 7.524 7.792 -0.268 RESID 46 (F): N 122.306 122.306 119.835 2.471 RESID 46 (F): HA 3.962 3.962 4.458 -0.496 RESID 46 (F): CA 60.326 60.326 58.243 2.083 RESID 46 (F): CB 38.620 38.620 40.173 -1.553 RESID 46 (F): H 8.603 8.603 7.688 0.915 RESID 47 (A): N 123.253 123.253 122.077 1.176 RESID 47 (A): HA 4.088 4.088 4.017 0.071 RESID 47 (A): CA 53.951 53.951 54.228 -0.277 RESID 47 (A): CB 17.647 17.647 18.556 -0.909 RESID 47 (A): H 9.199 9.199 8.336 0.863 RESID 48 (A): N 117.571 117.571 119.470 -1.899 RESID 48 (A): HA 4.303 4.303 4.359 -0.056 RESID 48 (A): CA 51.687 51.687 51.782 -0.095 RESID 48 (A): CB 18.772 18.772 19.528 -0.756 RESID 48 (A): H 7.262 7.262 7.441 -0.179 RESID 49 (G): N 103.229 103.229 106.845 -3.616 RESID 49 (G): CA 43.619 43.619 44.951 -1.332 RESID 49 (G): H 7.461 7.461 8.036 -0.575 RESID 50 (L): N 120.470 120.470 122.714 -2.244 RESID 50 (L): HA 3.518 3.518 4.304 -0.786 RESID 50 (L): CA 54.412 54.412 55.597 -1.185 RESID 50 (L): CB 40.955 40.955 39.881 1.074 RESID 50 (L): H 7.224 7.224 7.795 -0.571 RESID 51 (R): N 119.645 119.645 124.399 -4.754 RESID 51 (R): CA 52.491 52.491 53.891 -1.400 RESID 51 (R): CB 33.816 33.816 34.953 -1.137 RESID 51 (R): H 8.678 8.678 7.976 0.702 RESID 52 (V): N 119.995 119.995 119.272 0.723 RESID 52 (V): HA 3.223 3.223 3.889 -0.666 RESID 52 (V): CA 64.218 64.218 63.970 0.248 RESID 52 (V): CB 30.149 30.149 30.831 -0.682 RESID 52 (V): H 8.482 8.482 8.306 0.176 RESID 53 (G): N 117.052 117.052 115.746 1.306 RESID 53 (G): CA 43.425 43.425 44.726 -1.301 RESID 53 (G): H 9.122 9.122 9.273 -0.151 RESID 54 (D): N 124.203 124.203 121.689 2.514 RESID 54 (D): HA 4.833 4.833 5.063 -0.230 RESID 54 (D): CA 54.734 54.734 53.717 1.017 RESID 54 (D): CB 40.279 40.279 42.048 -1.769 RESID 54 (D): H 7.848 7.848 7.757 0.091 RESID 55 (Q): N 121.703 121.703 123.797 -2.094 RESID 55 (Q): HA 4.867 4.867 4.737 0.130 RESID 55 (Q): CA 53.526 53.526 55.069 -1.543 RESID 55 (Q): CB 29.032 29.032 29.672 -0.640 RESID 55 (Q): H 9.158 9.158 8.460 0.698 RESID 56 (L): N 124.733 124.733 127.805 -3.072 RESID 56 (L): HA 4.187 4.187 4.290 -0.103 RESID 56 (L): CA 55.195 55.195 54.719 0.475 RESID 56 (L): CB 42.013 42.013 40.825 1.188 RESID 56 (L): H 8.770 8.770 8.869 -0.099 RESID 57 (V): N 123.383 123.383 124.599 -1.216 RESID 57 (V): HA 4.308 4.308 3.925 0.383 RESID 57 (V): CA 63.143 63.143 64.501 -1.358 RESID 57 (V): CB 32.635 32.635 32.304 0.331 RESID 57 (V): H 8.889 8.889 8.136 0.753 RESID 58 (R): N 118.094 118.094 118.293 -0.199 RESID 58 (R): HA 5.338 5.338 4.126 1.212 RESID 58 (R): CA 54.212 54.212 58.548 -4.336 RESID 58 (R): CB 34.613 34.613 28.878 5.735 RESID 58 (R): H 8.531 8.531 8.399 0.132 RESID 59 (F): N 123.332 123.332 120.449 2.883 RESID 59 (F): HA 4.935 4.935 4.775 0.160 RESID 59 (F): CA 56.856 56.856 55.983 0.873 RESID 59 (F): CB 42.971 42.971 40.824 2.147 RESID 59 (F): H 9.295 9.295 8.280 1.015 RESID 60 (A): N 127.537 127.537 128.413 -0.876 RESID 60 (A): HA 3.587 3.587 3.959 -0.372 RESID 60 (A): CA 52.374 52.374 51.660 0.714 RESID 60 (A): CB 15.473 15.473 16.186 -0.713 RESID 60 (A): H 8.356 8.356 7.830 0.526 RESID 61 (G): N 103.058 103.058 107.702 -4.644 RESID 61 (G): CA 43.787 43.787 44.659 -0.872 RESID 61 (G): H 9.178 9.178 7.673 1.505 RESID 62 (Y): N 120.218 120.218 116.889 3.329 RESID 62 (Y): HA 4.630 4.630 4.210 0.420 RESID 62 (Y): CA 56.577 56.577 58.102 -1.525 RESID 62 (Y): CB 38.892 38.892 35.391 3.501 RESID 62 (Y): H 7.888 7.888 7.431 0.457 RESID 63 (T): N 120.933 120.933 112.553 8.380 RESID 63 (T): HA 4.479 4.479 4.716 -0.237 RESID 63 (T): CA 62.851 62.851 62.219 0.632 RESID 63 (T): CB 67.848 67.848 70.760 -2.912 RESID 63 (T): H 9.108 9.108 8.090 1.018 RESID 64 (V): N 121.039 121.039 124.128 -3.089 RESID 64 (V): HA 4.599 4.599 4.621 -0.022 RESID 64 (V): CA 58.867 58.867 60.790 -1.923 RESID 64 (V): CB 33.004 33.004 34.910 -1.906 RESID 64 (V): H 7.782 7.782 8.316 -0.534 RESID 65 (T): N 114.373 114.373 118.165 -3.792 RESID 65 (T): HA 4.452 4.452 4.391 0.061 RESID 65 (T): CA 60.536 60.536 62.661 -2.125 RESID 65 (T): CB 69.037 69.037 69.275 -0.238 RESID 65 (T): H 9.053 9.053 8.342 0.711 RESID 66 (E): N 115.766 115.766 119.929 -4.163 RESID 66 (E): HA 4.563 4.563 4.505 0.058 RESID 66 (E): CA 53.387 53.387 55.651 -2.264 RESID 66 (E): CB 31.565 31.565 31.120 0.445 RESID 66 (E): H 7.345 7.345 7.737 -0.392 RESID 67 (L): N 124.674 124.674 118.253 6.421 RESID 67 (L): HA 3.934 3.934 4.583 -0.649 RESID 67 (L): CA 57.535 57.535 57.383 0.152 RESID 67 (L): CB 41.053 41.053 40.626 0.427 RESID 67 (L): H 8.906 8.906 8.483 0.423 RESID 68 (A): N 120.493 120.493 122.004 -1.511 RESID 68 (A): HA 4.136 4.136 3.913 0.223 RESID 68 (A): CA 54.674 54.674 55.055 -0.381 RESID 68 (A): CB 16.521 16.521 17.944 -1.423 RESID 68 (A): H 9.022 9.022 8.456 0.566 RESID 69 (A): N 119.695 119.695 121.310 -1.615 RESID 69 (A): HA 4.162 4.162 4.154 0.008 RESID 69 (A): CA 54.020 54.020 54.713 -0.693 RESID 69 (A): CB 17.663 17.663 18.391 -0.728 RESID 69 (A): H 7.258 7.258 7.651 -0.393 RESID 70 (F): N 119.274 119.274 118.877 0.397 RESID 70 (F): HA 3.959 3.959 4.218 -0.259 RESID 70 (F): CA 60.960 60.960 60.877 0.083 RESID 70 (F): CB 38.432 38.432 39.452 -1.020 RESID 70 (F): H 7.769 7.769 7.758 0.011 RESID 71 (N): N 117.363 117.363 118.861 -1.498 RESID 71 (N): HA 4.102 4.102 4.389 -0.287 RESID 71 (N): CA 54.697 54.697 56.483 -1.786 RESID 71 (N): CB 36.073 36.073 38.465 -2.392 RESID 71 (N): H 8.801 8.801 8.623 0.178 RESID 72 (T): N 119.746 119.746 115.749 3.997 RESID 72 (T): HA 4.220 4.220 3.969 0.251 RESID 72 (T): CA 65.927 65.927 65.993 -0.066 RESID 72 (T): CB 67.600 67.600 68.669 -1.069 RESID 72 (T): H 8.109 8.109 7.767 0.342 RESID 73 (V): N 123.156 123.156 121.749 1.407 RESID 73 (V): HA 3.455 3.455 3.359 0.096 RESID 73 (V): CA 66.156 66.156 66.796 -0.640 RESID 73 (V): CB 30.336 30.336 31.744 -1.408 RESID 73 (V): H 7.744 7.744 7.762 -0.018 RESID 74 (V): N 120.420 120.420 118.351 2.069 RESID 74 (V): HA 3.366 3.366 3.530 -0.164 RESID 74 (V): CA 65.598 65.598 65.563 0.035 RESID 74 (V): CB 30.485 30.485 31.197 -0.712 RESID 74 (V): H 8.154 8.154 7.474 0.680 RESID 75 (A): N 120.206 120.206 120.299 -0.093 RESID 75 (A): HA 3.995 3.995 3.987 0.008 RESID 75 (A): CA 53.999 53.999 54.511 -0.512 RESID 75 (A): CB 16.964 16.964 18.814 -1.850 RESID 75 (A): H 7.788 7.788 7.920 -0.132 RESID 76 (R): N 114.701 114.701 116.727 -2.026 RESID 76 (R): HA 4.085 4.085 4.051 0.034 RESID 76 (R): CA 56.982 56.982 57.346 -0.364 RESID 76 (R): CB 30.684 30.684 30.074 0.610 RESID 76 (R): H 7.705 7.705 7.447 0.258 RESID 77 (H): N 112.695 112.695 118.626 -5.931 RESID 77 (H): HA 4.810 4.810 4.614 0.196 RESID 77 (H): CA 56.161 56.161 55.187 0.974 RESID 77 (H): CB 31.033 31.033 28.702 2.331 RESID 77 (H): H 8.123 8.123 7.579 0.544 RESID 78 (V): N 119.219 119.219 122.211 -2.992 RESID 78 (V): HA 3.893 3.893 4.220 -0.327 RESID 78 (V): CA 63.565 63.565 61.517 2.048 RESID 78 (V): CB 29.128 29.128 32.573 -3.445 RESID 78 (V): H 8.034 8.034 7.997 0.037 RESID 79 (R): N 126.908 126.908 122.335 4.573 RESID 79 (R): CA 51.361 51.361 54.071 -2.710 RESID 79 (R): CB 30.191 30.191 30.500 -0.309 RESID 79 (R): H 7.023 7.023 7.990 -0.967 RESID 80 (P): HA 4.025 4.025 4.375 -0.350 RESID 80 (P): CA 63.570 63.570 63.214 0.356 RESID 80 (P): CB 31.212 31.212 32.079 -0.867 RESID 81 (S): N 115.039 115.039 117.016 -1.977 RESID 81 (S): HA 4.047 4.047 4.042 0.005 RESID 81 (S): CA 60.713 60.713 58.630 2.083 RESID 81 (S): H 8.210 8.210 8.713 -0.503 RESID 82 (A): N 123.546 123.546 123.818 -0.272 RESID 82 (A): HA 4.346 4.346 4.342 0.004 RESID 82 (A): CA 51.506 51.506 51.934 -0.428 RESID 82 (A): CB 19.095 19.095 19.778 -0.683 RESID 82 (A): H 7.770 7.770 7.547 0.223 RESID 83 (S): N 116.753 116.753 120.327 -3.574 RESID 83 (S): HA 5.129 5.129 4.589 0.540 RESID 83 (S): CA 56.582 56.582 58.505 -1.923 RESID 83 (S): CB 62.554 62.554 63.068 -0.514 RESID 83 (S): H 8.524 8.524 8.690 -0.166 RESID 84 (I): N 126.985 126.985 127.572 -0.587 RESID 84 (I): CA 54.786 54.786 57.479 -2.693 RESID 84 (I): CB 38.424 38.424 40.922 -2.498 RESID 84 (I): H 9.599 9.599 7.914 1.685 RESID 85 (P): HA 4.945 4.945 4.536 0.409 RESID 85 (P): CA 61.554 61.554 62.683 -1.129 RESID 85 (P): CB 31.427 31.427 31.502 -0.075 RESID 86 (V): N 123.811 123.811 124.918 -1.107 RESID 86 (V): HA 4.849 4.849 4.378 0.471 RESID 86 (V): CA 59.773 59.773 61.181 -1.408 RESID 86 (V): CB 34.644 34.644 35.968 -1.324 RESID 86 (V): H 9.033 9.033 7.861 1.172 RESID 87 (V): N 127.839 127.839 124.952 2.887 RESID 87 (V): HA 4.972 4.972 4.202 0.770 RESID 87 (V): CA 60.693 60.693 62.373 -1.681 RESID 87 (V): CB 32.418 32.418 32.395 0.023 RESID 87 (V): H 9.132 9.132 8.573 0.559 RESID 88 (F): N 127.301 127.301 128.559 -1.258 RESID 88 (F): HA 5.618 5.618 5.522 0.096 RESID 88 (F): CA 54.211 54.211 55.325 -1.113 RESID 88 (F): CB 41.002 41.002 43.002 -2.000 RESID 88 (F): H 9.248 9.248 8.201 1.047 RESID 89 (S): N 113.734 113.734 118.503 -4.769 RESID 89 (S): HA 5.336 5.336 4.668 0.668 RESID 89 (S): CA 54.452 54.452 56.562 -2.110 RESID 89 (S): CB 64.474 64.474 66.090 -1.616 RESID 89 (S): H 9.689 9.689 8.087 1.602 RESID 90 (R): N 128.114 128.114 124.430 3.684 RESID 90 (R): HA 4.747 4.747 4.541 0.206 RESID 90 (R): CA 54.122 54.122 55.016 -0.894 RESID 90 (R): CB 32.336 32.336 30.953 1.383 RESID 90 (R): H 8.561 8.561 7.826 0.735 RESID 91 (D): N 129.790 129.790 122.259 7.531 RESID 91 (D): HA 4.269 4.269 4.356 -0.087 RESID 91 (D): CA 54.501 54.501 55.276 -0.775 RESID 91 (D): CB 39.081 39.081 38.836 0.245 RESID 91 (D): H 9.461 9.461 9.065 0.396 RESID 92 (G): N 102.404 102.404 103.104 -0.700 RESID 92 (G): CA 44.305 44.305 44.949 -0.644 RESID 92 (G): H 8.391 8.391 8.214 0.177 RESID 93 (V): N 123.090 123.090 121.772 1.318 RESID 93 (V): HA 4.002 4.002 3.853 0.149 RESID 93 (V): CA 61.266 61.266 62.869 -1.603 RESID 93 (V): CB 31.818 31.818 32.564 -0.746 RESID 93 (V): H 7.682 7.682 6.869 0.813 RESID 94 (V): N 128.414 128.414 126.552 1.862 RESID 94 (V): HA 4.134 4.134 3.988 0.146 RESID 94 (V): CA 62.340 62.340 61.584 0.756 RESID 94 (V): CB 30.116 30.116 32.111 -1.994 RESID 94 (V): H 8.400 8.400 8.075 0.325 RESID 95 (M): N 129.196 129.196 129.008 0.188 RESID 95 (M): HA 4.352 4.352 4.860 -0.508 RESID 95 (M): CA 53.674 53.674 54.220 -0.546 RESID 95 (M): CB 36.104 36.104 37.161 -1.057 RESID 95 (M): H 9.100 9.100 8.355 0.745 RESID 96 (S): N 111.540 111.540 116.346 -4.806 RESID 96 (S): HA 5.469 5.469 4.908 0.561 RESID 96 (S): CA 55.830 55.830 57.525 -1.695 RESID 96 (S): CB 65.471 65.471 64.793 0.678 RESID 96 (S): H 8.004 8.004 8.387 -0.383 RESID 97 (A): N 124.079 124.079 127.832 -3.753 RESID 97 (A): HA 4.788 4.788 4.745 0.043 RESID 97 (A): CA 50.399 50.399 51.964 -1.565 RESID 97 (A): CB 22.544 22.544 22.085 0.459 RESID 97 (A): H 9.145 9.145 8.220 0.925 RESID 98 (T): N 117.342 117.342 118.857 -1.515 RESID 98 (T): HA 4.823 4.823 4.484 0.339 RESID 98 (T): CA 61.053 61.053 62.621 -1.568 RESID 98 (T): CB 69.913 69.913 69.536 0.377 RESID 98 (T): H 8.754 8.754 8.438 0.316 RESID 99 (I): N 125.689 125.689 128.080 -2.391 RESID 99 (I): HA 4.111 4.111 4.345 -0.234 RESID 99 (I): CA 59.369 59.369 60.729 -1.360 RESID 99 (I): CB 39.691 39.691 38.785 0.906 RESID 99 (I): H 8.868 8.868 8.015 0.853 RESID 100 (V): N 129.871 129.871 125.724 4.147 RESID 100 (V): HA 4.666 4.666 4.849 -0.183 RESID 100 (V): CA 60.867 60.867 60.957 -0.090 RESID 100 (V): CB 29.610 29.610 31.909 -2.299 RESID 100 (V): H 8.818 8.818 8.453 0.365 RESID 101 (V): N 128.299 128.299 128.564 -0.265 RESID 101 (V): HA 3.369 3.369 4.231 -0.862 RESID 101 (V): CA 64.327 64.327 62.201 2.126 RESID 101 (V): CB 30.974 30.974 32.247 -1.273 RESID 101 (V): H 8.795 8.795 7.775 1.020 RESID 102 (G): N 115.466 115.466 116.024 -0.558 RESID 102 (G): CA 43.680 43.680 44.302 -0.622 RESID 102 (G): H 8.393 8.393 8.663 -0.270 RESID 103 (E): N 119.459 119.459 122.194 -2.735 RESID 103 (E): HA 4.955 4.955 4.193 0.762 RESID 103 (E): CA 54.746 54.746 57.376 -2.630 RESID 103 (E): CB 32.201 32.201 29.947 2.254 RESID 103 (E): H 8.386 8.386 8.474 -0.088 RESID 104 (L): N 123.881 123.881 121.516 2.365 RESID 104 (L): HA 4.700 4.700 4.237 0.463 RESID 104 (L): CA 52.567 52.567 55.293 -2.726 RESID 104 (L): CB 44.058 44.058 42.618 1.440 RESID 104 (L): H 8.735 8.735 7.853 0.882 N HA C CA CB H RESID 3 (T): -5.557 0.035 ----- -2.225 -1.044 -0.340 RESID 4 (R): -0.663 ----- ----- ----- ----- 0.389 RESID 5 (P): ----- -0.166 ----- 2.450 -0.973 ----- RESID 6 (Y): 1.458 0.152 ----- -2.192 1.328 -0.673 RESID 7 (L): 3.081 ----- ----- ----- 1.079 0.469 RESID 8 (G): ----- ----- ----- 0.581 ----- ----- RESID 9 (F): 0.343 0.327 ----- 1.164 -0.777 -0.368 RESID 10 (R): -1.237 0.036 ----- -1.403 0.434 -0.652 RESID 11 (V): 2.757 -0.118 ----- -2.340 -1.368 0.409 RESID 12 (A): -6.573 -0.260 ----- -1.195 1.454 0.712 RESID 13 (V): -2.209 0.500 ----- -1.166 -1.276 -0.002 RESID 14 (G): 1.709 ----- ----- -2.007 ----- 0.717 RESID 15 (R): -1.453 0.316 ----- -1.209 0.276 -0.118 RESID 16 (D): 3.919 0.074 ----- -1.583 -0.884 0.178 RESID 17 (S): 0.389 -0.078 ----- -0.352 -1.625 0.296 RESID 18 (S): 3.500 0.137 ----- -0.835 -0.850 0.659 RESID 19 (G): 0.371 ----- ----- -0.500 ----- -0.124 RESID 20 (C): 2.925 -0.258 ----- 0.738 -3.837 -0.141 RESID 21 (T): 1.585 0.622 ----- -2.011 1.403 0.723 RESID 22 (T): -0.108 -0.182 ----- -1.616 -0.220 0.458 RESID 23 (L): -1.678 -0.302 ----- -1.314 -2.181 0.366 RESID 24 (S): 1.103 0.386 ----- -1.598 0.232 0.618 RESID 25 (I): -5.316 -0.640 ----- -0.054 -3.364 -0.073 RESID 26 (Q): 3.153 -0.036 ----- -2.111 0.888 0.458 RESID 27 (E): 0.489 ----- ----- -0.085 -1.067 -0.375 RESID 28 (V): ----- 0.093 ----- -0.704 1.408 ----- RESID 29 (T): 5.305 -0.200 ----- -0.108 -0.518 -0.429 RESID 30 (Q): 8.895 -0.849 ----- 2.431 0.950 0.822 RESID 31 (T): 3.149 0.965 ----- -2.842 1.109 -0.779 RESID 32 (Y): 1.273 0.066 ----- -3.853 -2.064 1.792 RESID 33 (T): -3.115 -0.169 ----- -0.708 -1.749 -0.095 RESID 34 (G): 5.671 ----- ----- -1.107 ----- 0.874 RESID 35 (S): -1.202 0.270 ----- -3.476 0.437 -0.690 RESID 36 (N): -2.022 -0.153 ----- -2.220 -2.172 0.466 RESID 37 (G): 2.604 ----- ----- 0.457 ----- 0.361 RESID 38 (G): 0.005 ----- ----- -1.758 ----- 0.071 RESID 39 (A): -4.518 -0.141 ----- -0.967 -1.433 0.009 RESID 40 (D): 0.582 0.147 ----- -0.945 -0.054 0.285 RESID 41 (L): -0.058 -0.014 ----- -3.381 -1.424 0.432 RESID 42 (M): 2.234 0.241 ----- -1.290 -2.573 0.427 RESID 43 (G): 2.302 ----- ----- -3.355 ----- 0.068 RESID 44 (P): ----- 0.061 ----- -2.993 0.420 ----- RESID 45 (A): 0.247 -0.349 ----- -0.471 -0.710 -0.268 RESID 46 (F): 2.471 -0.496 ----- 2.083 -1.553 0.915 RESID 47 (A): 1.176 0.071 ----- -0.277 -0.909 0.863 RESID 48 (A): -1.899 -0.056 ----- -0.095 -0.756 -0.179 RESID 49 (G): -3.616 ----- ----- -1.332 ----- -0.575 RESID 50 (L): -2.244 -0.786 ----- -1.185 1.074 -0.571 RESID 51 (R): -4.754 ----- ----- -1.400 -1.137 0.702 RESID 52 (V): 0.723 -0.666 ----- 0.248 -0.682 0.176 RESID 53 (G): 1.306 ----- ----- -1.301 ----- -0.151 RESID 54 (D): 2.514 -0.230 ----- 1.017 -1.769 0.091 RESID 55 (Q): -2.094 0.130 ----- -1.543 -0.640 0.698 RESID 56 (L): -3.072 -0.103 ----- 0.475 1.188 -0.099 RESID 57 (V): -1.216 0.383 ----- -1.358 0.331 0.753 RESID 58 (R): -0.199 1.212 ----- -4.336 5.735 0.132 RESID 59 (F): 2.883 0.160 ----- 0.873 2.147 1.015 RESID 60 (A): -0.876 -0.372 ----- 0.714 -0.713 0.526 RESID 61 (G): -4.644 ----- ----- -0.872 ----- 1.505 RESID 62 (Y): 3.329 0.420 ----- -1.525 3.501 0.457 RESID 63 (T): 8.380 -0.237 ----- 0.632 -2.912 1.018 RESID 64 (V): -3.089 -0.022 ----- -1.923 -1.906 -0.534 RESID 65 (T): -3.792 0.061 ----- -2.125 -0.238 0.711 RESID 66 (E): -4.163 0.058 ----- -2.264 0.445 -0.392 RESID 67 (L): 6.421 -0.649 ----- 0.152 0.427 0.423 RESID 68 (A): -1.511 0.223 ----- -0.381 -1.423 0.566 RESID 69 (A): -1.615 0.008 ----- -0.693 -0.728 -0.393 RESID 70 (F): 0.397 -0.259 ----- 0.083 -1.020 0.011 RESID 71 (N): -1.498 -0.287 ----- -1.786 -2.392 0.178 RESID 72 (T): 3.997 0.251 ----- -0.066 -1.069 0.342 RESID 73 (V): 1.407 0.096 ----- -0.640 -1.408 -0.018 RESID 74 (V): 2.069 -0.164 ----- 0.035 -0.712 0.680 RESID 75 (A): -0.093 0.008 ----- -0.512 -1.850 -0.132 RESID 76 (R): -2.026 0.034 ----- -0.364 0.610 0.258 RESID 77 (H): -5.931 0.196 ----- 0.974 2.331 0.544 RESID 78 (V): -2.992 -0.327 ----- 2.048 -3.445 0.037 RESID 79 (R): 4.573 ----- ----- -2.710 -0.309 -0.967 RESID 80 (P): ----- -0.350 ----- 0.356 -0.867 ----- RESID 81 (S): -1.977 0.005 ----- 2.083 ----- -0.503 RESID 82 (A): -0.272 0.004 ----- -0.428 -0.683 0.223 RESID 83 (S): -3.574 0.540 ----- -1.923 -0.514 -0.166 RESID 84 (I): -0.587 ----- ----- -2.693 -2.498 1.685 RESID 85 (P): ----- 0.409 ----- -1.129 -0.075 ----- RESID 86 (V): -1.107 0.471 ----- -1.408 -1.324 1.172 RESID 87 (V): 2.887 0.770 ----- -1.681 0.023 0.559 RESID 88 (F): -1.258 0.096 ----- -1.113 -2.000 1.047 RESID 89 (S): -4.769 0.668 ----- -2.110 -1.616 1.602 RESID 90 (R): 3.684 0.206 ----- -0.894 1.383 0.735 RESID 91 (D): 7.531 -0.087 ----- -0.775 0.245 0.396 RESID 92 (G): -0.700 ----- ----- -0.644 ----- 0.177 RESID 93 (V): 1.318 0.149 ----- -1.603 -0.746 0.813 RESID 94 (V): 1.862 0.146 ----- 0.756 -1.994 0.325 RESID 95 (M): 0.188 -0.508 ----- -0.546 -1.057 0.745 RESID 96 (S): -4.806 0.561 ----- -1.695 0.678 -0.383 RESID 97 (A): -3.753 0.043 ----- -1.565 0.459 0.925 RESID 98 (T): -1.515 0.339 ----- -1.568 0.377 0.316 RESID 99 (I): -2.391 -0.234 ----- -1.360 0.906 0.853 RESID 100 (V): 4.147 -0.183 ----- -0.090 -2.299 0.365 RESID 101 (V): -0.265 -0.862 ----- 2.126 -1.273 1.020 RESID 102 (G): -0.558 ----- ----- -0.622 ----- -0.270 RESID 103 (E): -2.735 0.762 ----- -2.630 2.254 -0.088 RESID 104 (L): 2.365 0.463 ----- -2.726 1.440 0.882 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 97 Average Difference: -0.074 +/- 3.166 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 107 Average Difference: -0.012 +/- 0.397 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: 1.650 ppm Count: 101 Average Difference: 0.923 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.605 ppm Count: 89 Average Difference: 0.465 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 97 Average Difference: -0.286 +/- 0.564 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 123.500 -0.889 RESID 2 (L): HA 4.392 4.392 4.765 -0.373 RESID 2 (L): CA 54.332 54.332 54.977 -0.645 RESID 2 (L): CB 41.317 41.317 42.556 -1.239 RESID 2 (L): H 8.535 8.535 8.483 0.052 RESID 3 (T): N 112.475 112.475 119.718 -7.243 RESID 3 (T): HA 4.777 4.777 4.781 -0.004 RESID 3 (T): CA 59.259 59.259 61.472 -2.213 RESID 3 (T): CB 70.185 70.185 71.425 -1.240 RESID 3 (T): H 7.903 7.903 7.811 0.092 RESID 4 (R): N 120.183 120.183 120.091 0.092 RESID 4 (R): H 8.809 8.809 8.369 0.440 RESID 5 (P): HA 4.372 4.372 4.514 -0.142 RESID 5 (P): CA 65.017 65.017 62.495 2.522 RESID 5 (P): CB 31.588 31.588 32.280 -0.692 RESID 6 (Y): N 120.727 120.727 117.066 3.661 RESID 6 (Y): HA 4.634 4.634 4.758 -0.124 RESID 6 (Y): CA 56.076 56.076 56.517 -0.441 RESID 6 (Y): CB 41.054 41.054 39.083 1.971 RESID 6 (Y): H 7.530 7.530 8.086 -0.556 RESID 7 (L): N 126.575 126.575 120.067 6.508 RESID 7 (L): CB 42.407 42.407 41.406 1.001 RESID 7 (L): H 8.500 8.500 8.403 0.097 RESID 8 (G): CA 45.707 45.707 44.864 0.843 RESID 9 (F): N 114.612 114.612 116.170 -1.558 RESID 9 (F): HA 5.358 5.358 5.222 0.136 RESID 9 (F): CA 55.262 55.262 55.209 0.053 RESID 9 (F): CB 39.454 39.454 40.467 -1.012 RESID 9 (F): H 7.102 7.102 7.281 -0.179 RESID 10 (R): N 117.800 117.800 119.989 -2.189 RESID 10 (R): HA 4.671 4.671 4.668 0.003 RESID 10 (R): CA 53.399 53.399 55.005 -1.606 RESID 10 (R): CB 33.815 33.815 32.747 1.068 RESID 10 (R): H 8.206 8.206 8.542 -0.336 RESID 11 (V): N 117.216 117.216 122.261 -5.045 RESID 11 (V): HA 5.167 5.167 4.939 0.228 RESID 11 (V): CA 58.190 58.190 60.322 -2.131 RESID 11 (V): CB 33.875 33.875 34.543 -0.668 RESID 11 (V): H 8.601 8.601 8.518 0.083 RESID 12 (A): N 123.025 123.025 132.245 -9.220 RESID 12 (A): HA 4.580 4.580 4.847 -0.267 RESID 12 (A): CA 49.543 49.543 50.669 -1.126 RESID 12 (A): CB 21.782 21.782 20.464 1.318 RESID 12 (A): H 8.861 8.861 8.201 0.660 RESID 13 (V): N 121.395 121.395 124.749 -3.354 RESID 13 (V): HA 4.551 4.551 4.275 0.276 RESID 13 (V): CA 61.283 61.283 61.652 -0.369 RESID 13 (V): CB 31.694 31.694 32.307 -0.613 RESID 13 (V): H 8.585 8.585 8.710 -0.125 RESID 14 (G): N 117.546 117.546 116.826 0.720 RESID 14 (G): CA 43.384 43.384 45.633 -2.249 RESID 14 (G): H 8.789 8.789 8.192 0.597 RESID 15 (R): N 120.075 120.075 120.819 -0.744 RESID 15 (R): HA 5.110 5.110 4.713 0.397 RESID 15 (R): CA 53.893 53.893 55.325 -1.432 RESID 15 (R): CB 32.756 32.756 33.003 -0.247 RESID 15 (R): H 8.299 8.299 8.360 -0.061 RESID 16 (D): N 123.872 123.872 122.146 1.726 RESID 16 (D): HA 4.745 4.745 4.715 0.030 RESID 16 (D): CA 51.371 51.371 52.570 -1.199 RESID 16 (D): CB 40.752 40.752 41.587 -0.834 RESID 16 (D): H 8.619 8.619 8.451 0.168 RESID 17 (S): N 114.309 114.309 114.092 0.217 RESID 17 (S): HA 4.196 4.196 4.148 0.048 RESID 17 (S): CA 59.950 59.950 61.086 -1.136 RESID 17 (S): CB 61.825 61.825 63.152 -1.327 RESID 17 (S): H 8.624 8.624 8.517 0.107 RESID 18 (S): N 117.903 117.903 115.610 2.293 RESID 18 (S): HA 4.597 4.597 4.391 0.206 RESID 18 (S): CA 57.732 57.732 58.096 -0.364 RESID 18 (S): CB 63.470 63.470 63.264 0.206 RESID 18 (S): H 8.385 8.385 7.799 0.586 RESID 19 (G): N 109.883 109.883 109.902 -0.019 RESID 19 (G): CA 44.171 44.171 46.092 -1.921 RESID 19 (G): H 8.214 8.214 7.871 0.343 RESID 20 (C): N 122.167 122.167 119.112 3.055 RESID 20 (C): HA 4.488 4.488 4.560 -0.072 RESID 20 (C): CA 58.037 58.037 57.183 0.854 RESID 20 (C): CB 26.685 26.685 28.879 -2.194 RESID 20 (C): H 8.286 8.286 8.179 0.107 RESID 21 (T): N 119.387 119.387 115.631 3.756 RESID 21 (T): HA 4.764 4.764 4.213 0.551 RESID 21 (T): CA 61.953 61.953 63.098 -1.145 RESID 21 (T): CB 68.795 68.795 68.237 0.558 RESID 21 (T): H 8.626 8.626 8.182 0.444 RESID 22 (T): N 116.611 116.611 115.377 1.234 RESID 22 (T): HA 4.513 4.513 4.678 -0.165 RESID 22 (T): CA 58.918 58.918 60.603 -1.685 RESID 22 (T): CB 71.128 71.128 71.456 -0.328 RESID 22 (T): H 8.343 8.343 8.343 -0.000 RESID 23 (L): N 122.893 122.893 123.460 -0.567 RESID 23 (L): HA 4.932 4.932 5.307 -0.375 RESID 23 (L): CA 52.487 52.487 53.644 -1.157 RESID 23 (L): CB 42.265 42.265 45.284 -3.019 RESID 23 (L): H 9.157 9.157 8.486 0.671 RESID 24 (S): N 116.771 116.771 116.814 -0.043 RESID 24 (S): HA 5.173 5.173 4.752 0.421 RESID 24 (S): CA 55.247 55.247 56.772 -1.525 RESID 24 (S): CB 64.841 64.841 64.565 0.276 RESID 24 (S): H 8.656 8.656 8.043 0.613 RESID 25 (I): N 122.747 122.747 127.034 -4.287 RESID 25 (I): HA 4.031 4.031 4.726 -0.695 RESID 25 (I): CA 61.270 61.270 60.689 0.581 RESID 25 (I): CB 34.649 34.649 37.947 -3.299 RESID 25 (I): H 9.023 9.023 8.902 0.121 RESID 26 (Q): N 129.779 129.779 126.325 3.454 RESID 26 (Q): HA 4.429 4.429 4.472 -0.043 RESID 26 (Q): CA 54.587 54.587 56.992 -2.405 RESID 26 (Q): CB 30.276 30.276 29.231 1.045 RESID 26 (Q): H 9.093 9.093 8.658 0.435 RESID 27 (E): N 118.722 118.722 117.678 1.044 RESID 27 (E): CA 54.964 54.964 55.050 -0.086 RESID 27 (E): CB 33.022 33.022 33.545 -0.523 RESID 27 (E): H 7.479 7.479 7.893 -0.414 RESID 28 (V): HA 4.443 4.443 4.382 0.061 RESID 28 (V): CA 61.155 61.155 60.619 0.536 RESID 28 (V): CB 33.680 33.680 30.957 2.723 RESID 29 (T): N 124.459 124.459 118.658 5.801 RESID 29 (T): HA 4.183 4.183 4.272 -0.089 RESID 29 (T): CA 62.474 62.474 62.313 0.161 RESID 29 (T): CB 68.811 68.811 68.597 0.214 RESID 29 (T): H 8.009 8.009 8.473 -0.464 RESID 30 (Q): N 130.053 130.053 118.025 12.028 RESID 30 (Q): HA 3.522 3.522 4.317 -0.795 RESID 30 (Q): CA 58.886 58.886 56.995 1.891 RESID 30 (Q): CB 27.305 27.305 28.553 -1.248 RESID 30 (Q): H 9.321 9.321 8.408 0.913 RESID 31 (T): N 111.234 111.234 113.278 -2.044 RESID 31 (T): HA 5.509 5.509 4.256 1.253 RESID 31 (T): CA 58.798 58.798 62.144 -3.346 RESID 31 (T): CB 71.374 71.374 66.809 4.565 RESID 31 (T): H 7.630 7.630 7.787 -0.157 RESID 32 (Y): N 121.998 121.998 125.593 -3.595 RESID 32 (Y): HA 4.803 4.803 4.714 0.089 RESID 32 (Y): CA 54.799 54.799 58.281 -3.482 RESID 32 (Y): CB 39.718 39.718 42.023 -2.305 RESID 32 (Y): H 9.359 9.359 8.287 1.072 RESID 33 (T): N 114.039 114.039 116.590 -2.551 RESID 33 (T): HA 4.390 4.390 4.598 -0.208 RESID 33 (T): CA 59.896 59.896 61.041 -1.145 RESID 33 (T): CB 69.135 69.135 71.191 -2.056 RESID 33 (T): H 7.985 7.985 7.938 0.047 RESID 34 (G): N 113.445 113.445 107.640 5.805 RESID 34 (G): CA 44.072 44.072 45.507 -1.435 RESID 34 (G): H 8.698 8.698 8.337 0.361 RESID 35 (S): N 113.837 113.837 114.108 -0.271 RESID 35 (S): HA 4.264 4.264 4.663 -0.399 RESID 35 (S): CA 57.651 57.651 56.900 0.751 RESID 35 (S): CB 63.056 63.056 64.513 -1.457 RESID 35 (S): H 8.039 8.039 7.677 0.362 RESID 36 (N): N 119.749 119.749 119.221 0.528 RESID 36 (N): HA 4.584 4.584 4.384 0.200 RESID 36 (N): CA 52.781 52.781 54.688 -1.907 RESID 36 (N): CB 37.186 37.186 37.939 -0.753 RESID 36 (N): H 8.767 8.767 8.502 0.265 RESID 37 (G): N 110.628 110.628 106.284 4.344 RESID 37 (G): CA 44.585 44.585 44.989 -0.404 RESID 37 (G): H 8.496 8.496 8.286 0.210 RESID 38 (G): N 108.654 108.654 108.102 0.552 RESID 38 (G): CA 44.100 44.100 45.137 -1.037 RESID 38 (G): H 7.955 7.955 7.916 0.039 RESID 39 (A): N 123.326 123.326 127.869 -4.543 RESID 39 (A): HA 4.211 4.211 4.197 0.014 RESID 39 (A): CA 50.838 50.838 53.120 -2.282 RESID 39 (A): CB 18.729 18.729 18.352 0.378 RESID 39 (A): H 8.028 8.028 8.351 -0.323 RESID 40 (D): N 119.573 119.573 118.905 0.668 RESID 40 (D): HA 4.387 4.387 4.072 0.315 RESID 40 (D): CA 53.994 53.994 54.995 -1.001 RESID 40 (D): CB 39.627 39.627 39.387 0.240 RESID 40 (D): H 8.261 8.261 8.270 -0.009 RESID 41 (L): N 123.899 123.899 124.892 -0.993 RESID 41 (L): HA 4.442 4.442 4.552 -0.110 RESID 41 (L): CA 52.221 52.221 54.114 -1.893 RESID 41 (L): CB 43.009 43.009 44.617 -1.608 RESID 41 (L): H 8.663 8.663 8.291 0.372 RESID 42 (M): N 119.684 119.684 124.745 -5.061 RESID 42 (M): HA 4.730 4.730 4.327 0.403 RESID 42 (M): CA 54.695 54.695 56.991 -2.296 RESID 42 (M): CB 32.194 32.194 32.618 -0.424 RESID 42 (M): H 8.553 8.553 8.398 0.155 RESID 43 (G): N 113.052 113.052 111.370 1.682 RESID 43 (G): CA 43.378 43.378 45.978 -2.600 RESID 43 (G): H 8.618 8.618 8.288 0.330 RESID 44 (P): HA 4.720 4.720 4.558 0.162 RESID 44 (P): CA 61.231 61.231 64.005 -2.774 RESID 44 (P): CB 31.953 31.953 31.605 0.348 RESID 45 (A): N 120.693 120.693 119.270 1.423 RESID 45 (A): HA 3.984 3.984 4.210 -0.226 RESID 45 (A): CA 53.804 53.804 54.073 -0.269 RESID 45 (A): CB 17.967 17.967 18.759 -0.792 RESID 45 (A): H 7.524 7.524 8.132 -0.608 RESID 46 (F): N 122.306 122.306 118.341 3.965 RESID 46 (F): HA 3.962 3.962 4.414 -0.452 RESID 46 (F): CA 60.326 60.326 59.145 1.181 RESID 46 (F): CB 38.620 38.620 40.734 -2.114 RESID 46 (F): H 8.603 8.603 7.621 0.982 RESID 47 (A): N 123.253 123.253 122.835 0.418 RESID 47 (A): HA 4.088 4.088 3.980 0.108 RESID 47 (A): CA 53.951 53.951 54.735 -0.784 RESID 47 (A): CB 17.647 17.647 18.273 -0.625 RESID 47 (A): H 9.199 9.199 8.586 0.613 RESID 48 (A): N 117.571 117.571 118.828 -1.257 RESID 48 (A): HA 4.303 4.303 4.258 0.045 RESID 48 (A): CA 51.687 51.687 51.768 -0.081 RESID 48 (A): CB 18.772 18.772 19.393 -0.621 RESID 48 (A): H 7.262 7.262 7.582 -0.320 RESID 49 (G): N 103.229 103.229 106.365 -3.136 RESID 49 (G): CA 43.619 43.619 44.926 -1.307 RESID 49 (G): H 7.461 7.461 7.959 -0.498 RESID 50 (L): N 120.470 120.470 120.947 -0.477 RESID 50 (L): HA 3.518 3.518 3.999 -0.481 RESID 50 (L): CA 54.412 54.412 55.824 -1.412 RESID 50 (L): CB 40.955 40.955 40.865 0.090 RESID 50 (L): H 7.224 7.224 7.984 -0.760 RESID 51 (R): N 119.645 119.645 122.412 -2.767 RESID 51 (R): CA 52.491 52.491 54.113 -1.622 RESID 51 (R): CB 33.816 33.816 34.901 -1.085 RESID 51 (R): H 8.678 8.678 8.264 0.414 RESID 52 (V): N 119.995 119.995 118.340 1.655 RESID 52 (V): HA 3.223 3.223 3.975 -0.752 RESID 52 (V): CA 64.218 64.218 62.743 1.475 RESID 52 (V): CB 30.149 30.149 30.810 -0.661 RESID 52 (V): H 8.482 8.482 8.258 0.224 RESID 53 (G): N 117.052 117.052 115.125 1.927 RESID 53 (G): CA 43.425 43.425 44.970 -1.545 RESID 53 (G): H 9.122 9.122 9.027 0.095 RESID 54 (D): N 124.203 124.203 121.720 2.483 RESID 54 (D): HA 4.833 4.833 5.023 -0.190 RESID 54 (D): CA 54.734 54.734 54.036 0.698 RESID 54 (D): CB 40.279 40.279 42.111 -1.832 RESID 54 (D): H 7.848 7.848 7.774 0.074 RESID 55 (Q): N 121.703 121.703 122.697 -0.994 RESID 55 (Q): HA 4.867 4.867 4.893 -0.026 RESID 55 (Q): CA 53.526 53.526 55.699 -2.173 RESID 55 (Q): CB 29.032 29.032 30.916 -1.884 RESID 55 (Q): H 9.158 9.158 8.380 0.778 RESID 56 (L): N 124.733 124.733 125.108 -0.375 RESID 56 (L): HA 4.187 4.187 4.584 -0.397 RESID 56 (L): CA 55.195 55.195 53.946 1.249 RESID 56 (L): CB 42.013 42.013 42.359 -0.346 RESID 56 (L): H 8.770 8.770 8.082 0.688 RESID 57 (V): N 123.383 123.383 118.366 5.017 RESID 57 (V): HA 4.308 4.308 4.452 -0.144 RESID 57 (V): CA 63.143 63.143 62.108 1.035 RESID 57 (V): CB 32.635 32.635 33.663 -1.028 RESID 57 (V): H 8.889 8.889 8.134 0.755 RESID 58 (R): N 118.094 118.094 118.600 -0.506 RESID 58 (R): HA 5.338 5.338 3.942 1.396 RESID 58 (R): CA 54.212 54.212 57.743 -3.531 RESID 58 (R): CB 34.613 34.613 29.816 4.798 RESID 58 (R): H 8.531 8.531 7.609 0.922 RESID 59 (F): N 123.332 123.332 118.114 5.218 RESID 59 (F): HA 4.935 4.935 4.584 0.351 RESID 59 (F): CA 56.856 56.856 57.111 -0.255 RESID 59 (F): CB 42.971 42.971 41.041 1.930 RESID 59 (F): H 9.295 9.295 7.775 1.520 RESID 60 (A): N 127.537 127.537 128.200 -0.663 RESID 60 (A): HA 3.587 3.587 3.791 -0.204 RESID 60 (A): CA 52.374 52.374 53.540 -1.166 RESID 60 (A): CB 15.473 15.473 17.746 -2.273 RESID 60 (A): H 8.356 8.356 8.683 -0.327 RESID 61 (G): N 103.058 103.058 105.205 -2.147 RESID 61 (G): CA 43.787 43.787 45.124 -1.337 RESID 61 (G): H 9.178 9.178 7.912 1.266 RESID 62 (Y): N 120.218 120.218 112.285 7.933 RESID 62 (Y): HA 4.630 4.630 4.658 -0.028 RESID 62 (Y): CA 56.577 56.577 56.737 -0.160 RESID 62 (Y): CB 38.892 38.892 37.772 1.120 RESID 62 (Y): H 7.888 7.888 7.314 0.574 RESID 63 (T): N 120.933 120.933 115.744 5.189 RESID 63 (T): HA 4.479 4.479 4.707 -0.228 RESID 63 (T): CA 62.851 62.851 61.516 1.335 RESID 63 (T): CB 67.848 67.848 70.733 -2.885 RESID 63 (T): H 9.108 9.108 7.711 1.397 RESID 64 (V): N 121.039 121.039 125.772 -4.733 RESID 64 (V): HA 4.599 4.599 4.494 0.105 RESID 64 (V): CA 58.867 58.867 59.544 -0.677 RESID 64 (V): CB 33.004 33.004 34.902 -1.898 RESID 64 (V): H 7.782 7.782 8.505 -0.723 RESID 65 (T): N 114.373 114.373 118.677 -4.304 RESID 65 (T): HA 4.452 4.452 4.452 0.000 RESID 65 (T): CA 60.536 60.536 62.705 -2.169 RESID 65 (T): CB 69.037 69.037 69.331 -0.294 RESID 65 (T): H 9.053 9.053 8.460 0.593 RESID 66 (E): N 115.766 115.766 120.381 -4.615 RESID 66 (E): HA 4.563 4.563 4.464 0.099 RESID 66 (E): CA 53.387 53.387 55.615 -2.228 RESID 66 (E): CB 31.565 31.565 31.187 0.378 RESID 66 (E): H 7.345 7.345 7.969 -0.624 RESID 67 (L): N 124.674 124.674 119.108 5.566 RESID 67 (L): HA 3.934 3.934 4.518 -0.584 RESID 67 (L): CA 57.535 57.535 57.803 -0.268 RESID 67 (L): CB 41.053 41.053 40.834 0.219 RESID 67 (L): H 8.906 8.906 8.495 0.411 RESID 68 (A): N 120.493 120.493 122.596 -2.103 RESID 68 (A): HA 4.136 4.136 4.062 0.074 RESID 68 (A): CA 54.674 54.674 55.161 -0.487 RESID 68 (A): CB 16.521 16.521 17.868 -1.347 RESID 68 (A): H 9.022 9.022 8.401 0.621 RESID 69 (A): N 119.695 119.695 121.369 -1.674 RESID 69 (A): HA 4.162 4.162 4.056 0.106 RESID 69 (A): CA 54.020 54.020 54.875 -0.855 RESID 69 (A): CB 17.663 17.663 18.248 -0.585 RESID 69 (A): H 7.258 7.258 7.677 -0.419 RESID 70 (F): N 119.274 119.274 119.222 0.052 RESID 70 (F): HA 3.959 3.959 4.141 -0.182 RESID 70 (F): CA 60.960 60.960 61.570 -0.610 RESID 70 (F): CB 38.432 38.432 39.496 -1.064 RESID 70 (F): H 7.769 7.769 7.996 -0.227 RESID 71 (N): N 117.363 117.363 117.411 -0.048 RESID 71 (N): HA 4.102 4.102 4.452 -0.350 RESID 71 (N): CA 54.697 54.697 56.067 -1.370 RESID 71 (N): CB 36.073 36.073 38.414 -2.341 RESID 71 (N): H 8.801 8.801 8.677 0.124 RESID 72 (T): N 119.746 119.746 117.928 1.818 RESID 72 (T): HA 4.220 4.220 4.092 0.128 RESID 72 (T): CA 65.927 65.927 67.275 -1.348 RESID 72 (T): CB 67.600 67.600 68.771 -1.171 RESID 72 (T): H 8.109 8.109 8.116 -0.007 RESID 73 (V): N 123.156 123.156 121.973 1.183 RESID 73 (V): HA 3.455 3.455 3.423 0.032 RESID 73 (V): CA 66.156 66.156 66.920 -0.764 RESID 73 (V): CB 30.336 30.336 31.392 -1.056 RESID 73 (V): H 7.744 7.744 7.985 -0.241 RESID 74 (V): N 120.420 120.420 118.943 1.477 RESID 74 (V): HA 3.366 3.366 3.338 0.028 RESID 74 (V): CA 65.598 65.598 66.476 -0.878 RESID 74 (V): CB 30.485 30.485 31.247 -0.762 RESID 74 (V): H 8.154 8.154 7.683 0.471 RESID 75 (A): N 120.206 120.206 120.510 -0.304 RESID 75 (A): HA 3.995 3.995 4.052 -0.057 RESID 75 (A): CA 53.999 53.999 54.808 -0.809 RESID 75 (A): CB 16.964 16.964 18.497 -1.533 RESID 75 (A): H 7.788 7.788 7.731 0.057 RESID 76 (R): N 114.701 114.701 117.021 -2.320 RESID 76 (R): HA 4.085 4.085 4.117 -0.032 RESID 76 (R): CA 56.982 56.982 58.136 -1.154 RESID 76 (R): CB 30.684 30.684 29.840 0.844 RESID 76 (R): H 7.705 7.705 7.944 -0.239 RESID 77 (H): N 112.695 112.695 116.931 -4.236 RESID 77 (H): HA 4.810 4.810 4.455 0.355 RESID 77 (H): CA 56.161 56.161 56.904 -0.743 RESID 77 (H): CB 31.033 31.033 31.261 -0.228 RESID 77 (H): H 8.123 8.123 8.132 -0.009 RESID 78 (V): N 119.219 119.219 116.525 2.694 RESID 78 (V): HA 3.893 3.893 3.699 0.194 RESID 78 (V): CA 63.565 63.565 63.192 0.373 RESID 78 (V): CB 29.128 29.128 30.544 -1.416 RESID 78 (V): H 8.034 8.034 7.843 0.192 RESID 79 (R): N 126.908 126.908 121.905 5.003 RESID 79 (R): CA 51.361 51.361 53.316 -1.955 RESID 79 (R): CB 30.191 30.191 30.955 -0.764 RESID 79 (R): H 7.023 7.023 7.937 -0.914 RESID 80 (P): HA 4.025 4.025 4.484 -0.459 RESID 80 (P): CA 63.570 63.570 63.100 0.470 RESID 80 (P): CB 31.212 31.212 30.869 0.343 RESID 81 (S): N 115.039 115.039 116.886 -1.847 RESID 81 (S): HA 4.047 4.047 4.149 -0.102 RESID 81 (S): CA 60.713 60.713 59.354 1.359 RESID 81 (S): H 8.210 8.210 8.392 -0.182 RESID 82 (A): N 123.546 123.546 124.852 -1.306 RESID 82 (A): HA 4.346 4.346 4.662 -0.316 RESID 82 (A): CA 51.506 51.506 51.217 0.289 RESID 82 (A): CB 19.095 19.095 21.772 -2.677 RESID 82 (A): H 7.770 7.770 7.432 0.338 RESID 83 (S): N 116.753 116.753 116.751 0.002 RESID 83 (S): HA 5.129 5.129 5.105 0.024 RESID 83 (S): CA 56.582 56.582 57.165 -0.583 RESID 83 (S): CB 62.554 62.554 63.670 -1.116 RESID 83 (S): H 8.524 8.524 8.456 0.068 RESID 84 (I): N 126.985 126.985 126.723 0.262 RESID 84 (I): CA 54.786 54.786 57.153 -2.367 RESID 84 (I): CB 38.424 38.424 40.681 -2.257 RESID 84 (I): H 9.599 9.599 8.136 1.463 RESID 85 (P): HA 4.945 4.945 4.469 0.476 RESID 85 (P): CA 61.554 61.554 62.684 -1.131 RESID 85 (P): CB 31.427 31.427 31.160 0.267 RESID 86 (V): N 123.811 123.811 126.525 -2.714 RESID 86 (V): HA 4.849 4.849 4.292 0.557 RESID 86 (V): CA 59.773 59.773 61.316 -1.543 RESID 86 (V): CB 34.644 34.644 35.255 -0.611 RESID 86 (V): H 9.033 9.033 7.824 1.209 RESID 87 (V): N 127.839 127.839 125.951 1.888 RESID 87 (V): HA 4.972 4.972 4.231 0.741 RESID 87 (V): CA 60.693 60.693 61.407 -0.714 RESID 87 (V): CB 32.418 32.418 31.655 0.763 RESID 87 (V): H 9.132 9.132 8.614 0.518 RESID 88 (F): N 127.301 127.301 127.122 0.179 RESID 88 (F): HA 5.618 5.618 5.378 0.240 RESID 88 (F): CA 54.211 54.211 55.129 -0.918 RESID 88 (F): CB 41.002 41.002 42.937 -1.935 RESID 88 (F): H 9.248 9.248 8.070 1.178 RESID 89 (S): N 113.734 113.734 115.709 -1.975 RESID 89 (S): HA 5.336 5.336 4.623 0.713 RESID 89 (S): CA 54.452 54.452 56.288 -1.835 RESID 89 (S): CB 64.474 64.474 65.886 -1.412 RESID 89 (S): H 9.689 9.689 7.989 1.700 RESID 90 (R): N 128.114 128.114 123.676 4.438 RESID 90 (R): HA 4.747 4.747 4.545 0.202 RESID 90 (R): CA 54.122 54.122 54.968 -0.846 RESID 90 (R): CB 32.336 32.336 30.864 1.472 RESID 90 (R): H 8.561 8.561 7.926 0.635 RESID 91 (D): N 129.790 129.790 122.502 7.288 RESID 91 (D): HA 4.269 4.269 4.293 -0.024 RESID 91 (D): CA 54.501 54.501 55.438 -0.937 RESID 91 (D): CB 39.081 39.081 39.219 -0.138 RESID 91 (D): H 9.461 9.461 8.763 0.698 RESID 92 (G): N 102.404 102.404 101.970 0.434 RESID 92 (G): CA 44.305 44.305 44.915 -0.610 RESID 92 (G): H 8.391 8.391 8.235 0.156 RESID 93 (V): N 123.090 123.090 121.718 1.372 RESID 93 (V): HA 4.002 4.002 3.980 0.022 RESID 93 (V): CA 61.266 61.266 62.744 -1.478 RESID 93 (V): CB 31.818 31.818 32.311 -0.493 RESID 93 (V): H 7.682 7.682 6.888 0.794 RESID 94 (V): N 128.414 128.414 126.840 1.574 RESID 94 (V): HA 4.134 4.134 4.183 -0.049 RESID 94 (V): CA 62.340 62.340 61.202 1.138 RESID 94 (V): CB 30.116 30.116 33.017 -2.901 RESID 94 (V): H 8.400 8.400 8.170 0.230 RESID 95 (M): N 129.196 129.196 127.907 1.289 RESID 95 (M): HA 4.352 4.352 4.910 -0.558 RESID 95 (M): CA 53.674 53.674 54.157 -0.483 RESID 95 (M): CB 36.104 36.104 37.309 -1.205 RESID 95 (M): H 9.100 9.100 8.269 0.831 RESID 96 (S): N 111.540 111.540 114.841 -3.301 RESID 96 (S): HA 5.469 5.469 4.882 0.587 RESID 96 (S): CA 55.830 55.830 57.395 -1.565 RESID 96 (S): CB 65.471 65.471 64.715 0.756 RESID 96 (S): H 8.004 8.004 8.419 -0.415 RESID 97 (A): N 124.079 124.079 128.985 -4.906 RESID 97 (A): HA 4.788 4.788 4.747 0.041 RESID 97 (A): CA 50.399 50.399 52.112 -1.713 RESID 97 (A): CB 22.544 22.544 21.976 0.568 RESID 97 (A): H 9.145 9.145 8.260 0.885 RESID 98 (T): N 117.342 117.342 118.337 -0.995 RESID 98 (T): HA 4.823 4.823 4.548 0.275 RESID 98 (T): CA 61.053 61.053 62.170 -1.117 RESID 98 (T): CB 69.913 69.913 69.010 0.903 RESID 98 (T): H 8.754 8.754 8.325 0.429 RESID 99 (I): N 125.689 125.689 124.243 1.446 RESID 99 (I): HA 4.111 4.111 4.540 -0.429 RESID 99 (I): CA 59.369 59.369 60.457 -1.088 RESID 99 (I): CB 39.691 39.691 38.702 0.989 RESID 99 (I): H 8.868 8.868 8.046 0.822 RESID 100 (V): N 129.871 129.871 123.401 6.470 RESID 100 (V): HA 4.666 4.666 4.719 -0.053 RESID 100 (V): CA 60.867 60.867 60.298 0.569 RESID 100 (V): CB 29.610 29.610 31.044 -1.434 RESID 100 (V): H 8.818 8.818 8.415 0.403 RESID 101 (V): N 128.299 128.299 127.460 0.839 RESID 101 (V): HA 3.369 3.369 4.239 -0.870 RESID 101 (V): CA 64.327 64.327 61.715 2.612 RESID 101 (V): CB 30.974 30.974 31.363 -0.389 RESID 101 (V): H 8.795 8.795 7.750 1.045 RESID 102 (G): N 115.466 115.466 114.591 0.875 RESID 102 (G): CA 43.680 43.680 44.329 -0.649 RESID 102 (G): H 8.393 8.393 8.505 -0.112 RESID 103 (E): N 119.459 119.459 123.513 -4.054 RESID 103 (E): HA 4.955 4.955 4.597 0.358 RESID 103 (E): CA 54.746 54.746 57.073 -2.327 RESID 103 (E): CB 32.201 32.201 31.401 0.800 RESID 103 (E): H 8.386 8.386 8.447 -0.061 RESID 104 (L): N 123.881 123.881 120.682 3.199 RESID 104 (L): HA 4.700 4.700 4.416 0.284 RESID 104 (L): CA 52.567 52.567 54.658 -2.091 RESID 104 (L): CB 44.058 44.058 41.765 2.293 RESID 104 (L): H 8.735 8.735 7.928 0.807 N HA C CA CB H RESID 3 (T): -7.243 -0.004 ----- -2.213 -1.240 0.092 RESID 4 (R): 0.092 ----- ----- ----- ----- 0.440 RESID 5 (P): ----- -0.142 ----- 2.522 -0.692 ----- RESID 6 (Y): 3.661 -0.124 ----- -0.441 1.971 -0.556 RESID 7 (L): 6.508 ----- ----- ----- 1.001 0.097 RESID 8 (G): ----- ----- ----- 0.843 ----- ----- RESID 9 (F): -1.558 0.136 ----- 0.053 -1.012 -0.179 RESID 10 (R): -2.189 0.003 ----- -1.606 1.068 -0.336 RESID 11 (V): -5.045 0.228 ----- -2.131 -0.668 0.083 RESID 12 (A): -9.220 -0.267 ----- -1.126 1.318 0.660 RESID 13 (V): -3.354 0.276 ----- -0.369 -0.613 -0.125 RESID 14 (G): 0.720 ----- ----- -2.249 ----- 0.597 RESID 15 (R): -0.744 0.397 ----- -1.432 -0.247 -0.061 RESID 16 (D): 1.726 0.030 ----- -1.199 -0.834 0.168 RESID 17 (S): 0.217 0.048 ----- -1.136 -1.327 0.107 RESID 18 (S): 2.293 0.206 ----- -0.364 0.206 0.586 RESID 19 (G): -0.019 ----- ----- -1.921 ----- 0.343 RESID 20 (C): 3.055 -0.072 ----- 0.854 -2.194 0.107 RESID 21 (T): 3.756 0.551 ----- -1.145 0.558 0.444 RESID 22 (T): 1.234 -0.165 ----- -1.685 -0.328 -0.000 RESID 23 (L): -0.567 -0.375 ----- -1.157 -3.019 0.671 RESID 24 (S): -0.043 0.421 ----- -1.525 0.276 0.613 RESID 25 (I): -4.287 -0.695 ----- 0.581 -3.299 0.121 RESID 26 (Q): 3.454 -0.043 ----- -2.405 1.045 0.435 RESID 27 (E): 1.044 ----- ----- -0.086 -0.523 -0.414 RESID 28 (V): ----- 0.061 ----- 0.536 2.723 ----- RESID 29 (T): 5.801 -0.089 ----- 0.161 0.214 -0.464 RESID 30 (Q): 12.028 -0.795 ----- 1.891 -1.248 0.913 RESID 31 (T): -2.044 1.253 ----- -3.346 4.565 -0.157 RESID 32 (Y): -3.595 0.089 ----- -3.482 -2.305 1.072 RESID 33 (T): -2.551 -0.208 ----- -1.145 -2.056 0.047 RESID 34 (G): 5.805 ----- ----- -1.435 ----- 0.361 RESID 35 (S): -0.271 -0.399 ----- 0.751 -1.457 0.362 RESID 36 (N): 0.528 0.200 ----- -1.907 -0.753 0.265 RESID 37 (G): 4.344 ----- ----- -0.404 ----- 0.210 RESID 38 (G): 0.552 ----- ----- -1.037 ----- 0.039 RESID 39 (A): -4.543 0.014 ----- -2.282 0.378 -0.323 RESID 40 (D): 0.668 0.315 ----- -1.001 0.240 -0.009 RESID 41 (L): -0.993 -0.110 ----- -1.893 -1.608 0.372 RESID 42 (M): -5.061 0.403 ----- -2.296 -0.424 0.155 RESID 43 (G): 1.682 ----- ----- -2.600 ----- 0.330 RESID 44 (P): ----- 0.162 ----- -2.774 0.348 ----- RESID 45 (A): 1.423 -0.226 ----- -0.269 -0.792 -0.608 RESID 46 (F): 3.965 -0.452 ----- 1.181 -2.114 0.982 RESID 47 (A): 0.418 0.108 ----- -0.784 -0.625 0.613 RESID 48 (A): -1.257 0.045 ----- -0.081 -0.621 -0.320 RESID 49 (G): -3.136 ----- ----- -1.307 ----- -0.498 RESID 50 (L): -0.477 -0.481 ----- -1.412 0.090 -0.760 RESID 51 (R): -2.767 ----- ----- -1.622 -1.085 0.414 RESID 52 (V): 1.655 -0.752 ----- 1.475 -0.661 0.224 RESID 53 (G): 1.927 ----- ----- -1.545 ----- 0.095 RESID 54 (D): 2.483 -0.190 ----- 0.698 -1.832 0.074 RESID 55 (Q): -0.994 -0.026 ----- -2.173 -1.884 0.778 RESID 56 (L): -0.375 -0.397 ----- 1.249 -0.346 0.688 RESID 57 (V): 5.017 -0.144 ----- 1.035 -1.028 0.755 RESID 58 (R): -0.506 1.396 ----- -3.531 4.798 0.922 RESID 59 (F): 5.218 0.351 ----- -0.255 1.930 1.520 RESID 60 (A): -0.663 -0.204 ----- -1.166 -2.273 -0.327 RESID 61 (G): -2.147 ----- ----- -1.337 ----- 1.266 RESID 62 (Y): 7.933 -0.028 ----- -0.160 1.120 0.574 RESID 63 (T): 5.189 -0.228 ----- 1.335 -2.885 1.397 RESID 64 (V): -4.733 0.105 ----- -0.677 -1.898 -0.723 RESID 65 (T): -4.304 0.000 ----- -2.169 -0.294 0.593 RESID 66 (E): -4.615 0.099 ----- -2.228 0.378 -0.624 RESID 67 (L): 5.566 -0.584 ----- -0.268 0.219 0.411 RESID 68 (A): -2.103 0.074 ----- -0.487 -1.347 0.621 RESID 69 (A): -1.674 0.106 ----- -0.855 -0.585 -0.419 RESID 70 (F): 0.052 -0.182 ----- -0.610 -1.064 -0.227 RESID 71 (N): -0.048 -0.350 ----- -1.370 -2.341 0.124 RESID 72 (T): 1.818 0.128 ----- -1.348 -1.171 -0.007 RESID 73 (V): 1.183 0.032 ----- -0.764 -1.056 -0.241 RESID 74 (V): 1.477 0.028 ----- -0.878 -0.762 0.471 RESID 75 (A): -0.304 -0.057 ----- -0.809 -1.533 0.057 RESID 76 (R): -2.320 -0.032 ----- -1.154 0.844 -0.239 RESID 77 (H): -4.236 0.355 ----- -0.743 -0.228 -0.009 RESID 78 (V): 2.694 0.194 ----- 0.373 -1.416 0.192 RESID 79 (R): 5.003 ----- ----- -1.955 -0.764 -0.914 RESID 80 (P): ----- -0.459 ----- 0.470 0.343 ----- RESID 81 (S): -1.847 -0.102 ----- 1.359 ----- -0.182 RESID 82 (A): -1.306 -0.316 ----- 0.289 -2.677 0.338 RESID 83 (S): 0.002 0.024 ----- -0.583 -1.116 0.068 RESID 84 (I): 0.262 ----- ----- -2.367 -2.257 1.463 RESID 85 (P): ----- 0.476 ----- -1.131 0.267 ----- RESID 86 (V): -2.714 0.557 ----- -1.543 -0.611 1.209 RESID 87 (V): 1.888 0.741 ----- -0.714 0.763 0.518 RESID 88 (F): 0.179 0.240 ----- -0.918 -1.935 1.178 RESID 89 (S): -1.975 0.713 ----- -1.835 -1.412 1.700 RESID 90 (R): 4.438 0.202 ----- -0.846 1.472 0.635 RESID 91 (D): 7.288 -0.024 ----- -0.937 -0.138 0.698 RESID 92 (G): 0.434 ----- ----- -0.610 ----- 0.156 RESID 93 (V): 1.372 0.022 ----- -1.478 -0.493 0.794 RESID 94 (V): 1.574 -0.049 ----- 1.138 -2.901 0.230 RESID 95 (M): 1.289 -0.558 ----- -0.483 -1.205 0.831 RESID 96 (S): -3.301 0.587 ----- -1.565 0.756 -0.415 RESID 97 (A): -4.906 0.041 ----- -1.713 0.568 0.885 RESID 98 (T): -0.995 0.275 ----- -1.117 0.903 0.429 RESID 99 (I): 1.446 -0.429 ----- -1.088 0.989 0.822 RESID 100 (V): 6.470 -0.053 ----- 0.569 -1.434 0.403 RESID 101 (V): 0.839 -0.870 ----- 2.612 -0.389 1.045 RESID 102 (G): 0.875 ----- ----- -0.649 ----- -0.112 RESID 103 (E): -4.054 0.358 ----- -2.327 0.800 -0.061 RESID 104 (L): 3.199 0.284 ----- -2.091 2.293 0.807 DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 97 Average Difference: -0.328 +/- 3.488 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 107 Average Difference: -0.013 +/- 0.395 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: 1.488 ppm Count: 101 Average Difference: 0.836 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.534 ppm Count: 89 Average Difference: 0.447 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 97 Average Difference: -0.283 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 123.276 -0.665 RESID 2 (L): HA 4.392 4.392 4.569 -0.177 RESID 2 (L): CA 54.332 54.332 55.967 -1.635 RESID 2 (L): CB 41.317 41.317 42.278 -0.961 RESID 2 (L): H 8.535 8.535 8.355 0.180 RESID 3 (T): N 112.475 112.475 115.787 -3.312 RESID 3 (T): HA 4.777 4.777 4.611 0.166 RESID 3 (T): CA 59.259 59.259 62.399 -3.140 RESID 3 (T): CB 70.185 70.185 69.999 0.186 RESID 3 (T): H 7.903 7.903 8.160 -0.257 RESID 4 (R): N 120.183 120.183 121.301 -1.118 RESID 4 (R): H 8.809 8.809 8.579 0.230 RESID 5 (P): HA 4.372 4.372 4.599 -0.227 RESID 5 (P): CA 65.017 65.017 62.970 2.047 RESID 5 (P): CB 31.588 31.588 30.239 1.349 RESID 6 (Y): N 120.727 120.727 122.794 -2.067 RESID 6 (Y): HA 4.634 4.634 4.642 -0.008 RESID 6 (Y): CA 56.076 56.076 57.325 -1.249 RESID 6 (Y): CB 41.054 41.054 41.599 -0.545 RESID 6 (Y): H 7.530 7.530 8.263 -0.733 RESID 7 (L): N 126.575 126.575 123.902 2.673 RESID 7 (L): CB 42.407 42.407 42.695 -0.288 RESID 7 (L): H 8.500 8.500 8.353 0.147 RESID 8 (G): CA 45.707 45.707 45.254 0.453 RESID 9 (F): N 114.612 114.612 116.799 -2.187 RESID 9 (F): HA 5.358 5.358 5.340 0.018 RESID 9 (F): CA 55.262 55.262 55.850 -0.588 RESID 9 (F): CB 39.454 39.454 40.247 -0.793 RESID 9 (F): H 7.102 7.102 7.547 -0.445 RESID 10 (R): N 117.800 117.800 120.418 -2.618 RESID 10 (R): HA 4.671 4.671 4.735 -0.064 RESID 10 (R): CA 53.399 53.399 54.919 -1.520 RESID 10 (R): CB 33.815 33.815 32.870 0.945 RESID 10 (R): H 8.206 8.206 8.596 -0.390 RESID 11 (V): N 117.216 117.216 117.986 -0.770 RESID 11 (V): HA 5.167 5.167 4.804 0.363 RESID 11 (V): CA 58.190 58.190 60.309 -2.119 RESID 11 (V): CB 33.875 33.875 33.812 0.063 RESID 11 (V): H 8.601 8.601 8.439 0.162 RESID 12 (A): N 123.025 123.025 131.210 -8.185 RESID 12 (A): HA 4.580 4.580 4.800 -0.220 RESID 12 (A): CA 49.543 49.543 50.953 -1.411 RESID 12 (A): CB 21.782 21.782 20.690 1.092 RESID 12 (A): H 8.861 8.861 8.129 0.732 RESID 13 (V): N 121.395 121.395 123.840 -2.445 RESID 13 (V): HA 4.551 4.551 4.172 0.379 RESID 13 (V): CA 61.283 61.283 61.084 0.199 RESID 13 (V): CB 31.694 31.694 32.719 -1.025 RESID 13 (V): H 8.585 8.585 8.602 -0.017 RESID 14 (G): N 117.546 117.546 116.637 0.909 RESID 14 (G): CA 43.384 43.384 45.463 -2.079 RESID 14 (G): H 8.789 8.789 8.102 0.687 RESID 15 (R): N 120.075 120.075 121.018 -0.943 RESID 15 (R): HA 5.110 5.110 4.736 0.374 RESID 15 (R): CA 53.893 53.893 54.729 -0.836 RESID 15 (R): CB 32.756 32.756 32.585 0.171 RESID 15 (R): H 8.299 8.299 8.374 -0.075 RESID 16 (D): N 123.872 123.872 120.996 2.876 RESID 16 (D): HA 4.745 4.745 4.706 0.039 RESID 16 (D): CA 51.371 51.371 52.946 -1.575 RESID 16 (D): CB 40.752 40.752 41.484 -0.732 RESID 16 (D): H 8.619 8.619 8.339 0.280 RESID 17 (S): N 114.309 114.309 114.167 0.142 RESID 17 (S): HA 4.196 4.196 4.235 -0.039 RESID 17 (S): CA 59.950 59.950 60.485 -0.535 RESID 17 (S): CB 61.825 61.825 63.332 -1.507 RESID 17 (S): H 8.624 8.624 8.327 0.297 RESID 18 (S): N 117.903 117.903 115.290 2.613 RESID 18 (S): HA 4.597 4.597 4.442 0.155 RESID 18 (S): CA 57.732 57.732 58.846 -1.114 RESID 18 (S): CB 63.470 63.470 64.121 -0.651 RESID 18 (S): H 8.385 8.385 7.667 0.718 RESID 19 (G): N 109.883 109.883 111.236 -1.353 RESID 19 (G): CA 44.171 44.171 45.109 -0.938 RESID 19 (G): H 8.214 8.214 7.631 0.583 RESID 20 (C): N 122.167 122.167 121.957 0.210 RESID 20 (C): HA 4.488 4.488 4.680 -0.192 RESID 20 (C): CA 58.037 58.037 57.545 0.492 RESID 20 (C): CB 26.685 26.685 29.186 -2.501 RESID 20 (C): H 8.286 8.286 8.224 0.062 RESID 21 (T): N 119.387 119.387 112.327 7.060 RESID 21 (T): HA 4.764 4.764 3.933 0.831 RESID 21 (T): CA 61.953 61.953 63.239 -1.286 RESID 21 (T): CB 68.795 68.795 67.258 1.537 RESID 21 (T): H 8.626 8.626 7.954 0.672 RESID 22 (T): N 116.611 116.611 115.694 0.917 RESID 22 (T): HA 4.513 4.513 4.774 -0.261 RESID 22 (T): CA 58.918 58.918 60.066 -1.148 RESID 22 (T): CB 71.128 71.128 70.975 0.153 RESID 22 (T): H 8.343 8.343 7.564 0.779 RESID 23 (L): N 122.893 122.893 123.963 -1.070 RESID 23 (L): HA 4.932 4.932 5.247 -0.315 RESID 23 (L): CA 52.487 52.487 53.752 -1.265 RESID 23 (L): CB 42.265 42.265 45.723 -3.458 RESID 23 (L): H 9.157 9.157 8.591 0.566 RESID 24 (S): N 116.771 116.771 114.662 2.109 RESID 24 (S): HA 5.173 5.173 5.022 0.150 RESID 24 (S): CA 55.247 55.247 57.785 -2.538 RESID 24 (S): CB 64.841 64.841 65.952 -1.111 RESID 24 (S): H 8.656 8.656 8.140 0.516 RESID 25 (I): N 122.747 122.747 124.324 -1.577 RESID 25 (I): HA 4.031 4.031 4.693 -0.662 RESID 25 (I): CA 61.270 61.270 60.872 0.398 RESID 25 (I): CB 34.649 34.649 38.214 -3.564 RESID 25 (I): H 9.023 9.023 8.882 0.141 RESID 26 (Q): N 129.779 129.779 126.045 3.734 RESID 26 (Q): HA 4.429 4.429 4.499 -0.070 RESID 26 (Q): CA 54.587 54.587 56.958 -2.370 RESID 26 (Q): CB 30.276 30.276 29.037 1.239 RESID 26 (Q): H 9.093 9.093 8.674 0.419 RESID 27 (E): N 118.722 118.722 117.107 1.615 RESID 27 (E): CA 54.964 54.964 54.459 0.505 RESID 27 (E): CB 33.022 33.022 33.775 -0.753 RESID 27 (E): H 7.479 7.479 7.925 -0.446 RESID 28 (V): HA 4.443 4.443 4.472 -0.029 RESID 28 (V): CA 61.155 61.155 60.863 0.292 RESID 28 (V): CB 33.680 33.680 30.638 3.042 RESID 29 (T): N 124.459 124.459 117.388 7.071 RESID 29 (T): HA 4.183 4.183 4.333 -0.150 RESID 29 (T): CA 62.474 62.474 63.077 -0.603 RESID 29 (T): CB 68.811 68.811 68.795 0.016 RESID 29 (T): H 8.009 8.009 8.335 -0.326 RESID 30 (Q): N 130.053 130.053 118.287 11.766 RESID 30 (Q): HA 3.522 3.522 4.424 -0.902 RESID 30 (Q): CA 58.886 58.886 58.014 0.872 RESID 30 (Q): CB 27.305 27.305 28.996 -1.691 RESID 30 (Q): H 9.321 9.321 8.379 0.942 RESID 31 (T): N 111.234 111.234 112.605 -1.371 RESID 31 (T): HA 5.509 5.509 4.193 1.316 RESID 31 (T): CA 58.798 58.798 63.269 -4.471 RESID 31 (T): CB 71.374 71.374 68.027 3.347 RESID 31 (T): H 7.630 7.630 7.689 -0.059 RESID 32 (Y): N 121.998 121.998 126.186 -4.188 RESID 32 (Y): HA 4.803 4.803 4.519 0.284 RESID 32 (Y): CA 54.799 54.799 58.158 -3.359 RESID 32 (Y): CB 39.718 39.718 43.221 -3.503 RESID 32 (Y): H 9.359 9.359 7.899 1.460 RESID 33 (T): N 114.039 114.039 113.873 0.166 RESID 33 (T): HA 4.390 4.390 4.624 -0.234 RESID 33 (T): CA 59.896 59.896 61.388 -1.492 RESID 33 (T): CB 69.135 69.135 70.518 -1.383 RESID 33 (T): H 7.985 7.985 8.353 -0.368 RESID 34 (G): N 113.445 113.445 111.659 1.786 RESID 34 (G): CA 44.072 44.072 46.581 -2.509 RESID 34 (G): H 8.698 8.698 8.133 0.565 RESID 35 (S): N 113.837 113.837 116.514 -2.677 RESID 35 (S): HA 4.264 4.264 4.517 -0.253 RESID 35 (S): CA 57.651 57.651 59.441 -1.790 RESID 35 (S): CB 63.056 63.056 63.870 -0.814 RESID 35 (S): H 8.039 8.039 8.792 -0.753 RESID 36 (N): N 119.749 119.749 118.058 1.691 RESID 36 (N): HA 4.584 4.584 4.859 -0.275 RESID 36 (N): CA 52.781 52.781 53.802 -1.021 RESID 36 (N): CB 37.186 37.186 39.417 -2.231 RESID 36 (N): H 8.767 8.767 8.351 0.416 RESID 37 (G): N 110.628 110.628 106.275 4.353 RESID 37 (G): CA 44.585 44.585 46.090 -1.505 RESID 37 (G): H 8.496 8.496 7.988 0.508 RESID 38 (G): N 108.654 108.654 106.483 2.171 RESID 38 (G): CA 44.100 44.100 44.689 -0.589 RESID 38 (G): H 7.955 7.955 7.564 0.391 RESID 39 (A): N 123.326 123.326 123.576 -0.250 RESID 39 (A): HA 4.211 4.211 4.036 0.175 RESID 39 (A): CA 50.838 50.838 52.545 -1.707 RESID 39 (A): CB 18.729 18.729 17.897 0.832 RESID 39 (A): H 8.028 8.028 7.477 0.551 RESID 40 (D): N 119.573 119.573 118.315 1.258 RESID 40 (D): HA 4.387 4.387 4.124 0.263 RESID 40 (D): CA 53.994 53.994 54.848 -0.854 RESID 40 (D): CB 39.627 39.627 40.089 -0.462 RESID 40 (D): H 8.261 8.261 8.083 0.178 RESID 41 (L): N 123.899 123.899 124.516 -0.617 RESID 41 (L): HA 4.442 4.442 4.461 -0.019 RESID 41 (L): CA 52.221 52.221 53.709 -1.488 RESID 41 (L): CB 43.009 43.009 43.470 -0.461 RESID 41 (L): H 8.663 8.663 8.130 0.533 RESID 42 (M): N 119.684 119.684 118.563 1.121 RESID 42 (M): HA 4.730 4.730 4.160 0.570 RESID 42 (M): CA 54.695 54.695 56.280 -1.585 RESID 42 (M): CB 32.194 32.194 31.843 0.351 RESID 42 (M): H 8.553 8.553 7.961 0.592 RESID 43 (G): N 113.052 113.052 110.309 2.743 RESID 43 (G): CA 43.378 43.378 46.104 -2.726 RESID 43 (G): H 8.618 8.618 8.439 0.179 RESID 44 (P): HA 4.720 4.720 4.759 -0.039 RESID 44 (P): CA 61.231 61.231 64.203 -2.972 RESID 44 (P): CB 31.953 31.953 31.617 0.336 RESID 45 (A): N 120.693 120.693 122.264 -1.571 RESID 45 (A): HA 3.984 3.984 4.274 -0.290 RESID 45 (A): CA 53.804 53.804 53.879 -0.075 RESID 45 (A): CB 17.967 17.967 18.759 -0.792 RESID 45 (A): H 7.524 7.524 7.750 -0.226 RESID 46 (F): N 122.306 122.306 120.372 1.934 RESID 46 (F): HA 3.962 3.962 4.178 -0.216 RESID 46 (F): CA 60.326 60.326 59.671 0.655 RESID 46 (F): CB 38.620 38.620 39.071 -0.451 RESID 46 (F): H 8.603 8.603 8.349 0.254 RESID 47 (A): N 123.253 123.253 121.472 1.781 RESID 47 (A): HA 4.088 4.088 4.090 -0.002 RESID 47 (A): CA 53.951 53.951 53.874 0.077 RESID 47 (A): CB 17.647 17.647 18.417 -0.770 RESID 47 (A): H 9.199 9.199 7.662 1.537 RESID 48 (A): N 117.571 117.571 118.971 -1.400 RESID 48 (A): HA 4.303 4.303 4.234 0.069 RESID 48 (A): CA 51.687 51.687 51.958 -0.271 RESID 48 (A): CB 18.772 18.772 20.190 -1.418 RESID 48 (A): H 7.262 7.262 7.480 -0.218 RESID 49 (G): N 103.229 103.229 107.958 -4.729 RESID 49 (G): CA 43.619 43.619 44.959 -1.340 RESID 49 (G): H 7.461 7.461 7.628 -0.167 RESID 50 (L): N 120.470 120.470 121.335 -0.865 RESID 50 (L): HA 3.518 3.518 4.018 -0.500 RESID 50 (L): CA 54.412 54.412 56.077 -1.665 RESID 50 (L): CB 40.955 40.955 42.149 -1.194 RESID 50 (L): H 7.224 7.224 7.294 -0.070 RESID 51 (R): N 119.645 119.645 123.610 -3.965 RESID 51 (R): CA 52.491 52.491 53.652 -1.161 RESID 51 (R): CB 33.816 33.816 33.499 0.317 RESID 51 (R): H 8.678 8.678 7.935 0.743 RESID 52 (V): N 119.995 119.995 117.365 2.630 RESID 52 (V): HA 3.223 3.223 3.907 -0.684 RESID 52 (V): CA 64.218 64.218 63.980 0.238 RESID 52 (V): CB 30.149 30.149 31.347 -1.198 RESID 52 (V): H 8.482 8.482 8.221 0.261 RESID 53 (G): N 117.052 117.052 114.292 2.760 RESID 53 (G): CA 43.425 43.425 45.056 -1.631 RESID 53 (G): H 9.122 9.122 8.942 0.180 RESID 54 (D): N 124.203 124.203 119.967 4.236 RESID 54 (D): HA 4.833 4.833 5.018 -0.185 RESID 54 (D): CA 54.734 54.734 52.962 1.772 RESID 54 (D): CB 40.279 40.279 43.456 -3.177 RESID 54 (D): H 7.848 7.848 7.669 0.179 RESID 55 (Q): N 121.703 121.703 121.058 0.645 RESID 55 (Q): HA 4.867 4.867 4.689 0.178 RESID 55 (Q): CA 53.526 53.526 54.776 -1.250 RESID 55 (Q): CB 29.032 29.032 29.881 -0.850 RESID 55 (Q): H 9.158 9.158 8.340 0.818 RESID 56 (L): N 124.733 124.733 127.510 -2.777 RESID 56 (L): HA 4.187 4.187 4.497 -0.310 RESID 56 (L): CA 55.195 55.195 54.716 0.479 RESID 56 (L): CB 42.013 42.013 42.078 -0.065 RESID 56 (L): H 8.770 8.770 8.562 0.208 RESID 57 (V): N 123.383 123.383 124.196 -0.813 RESID 57 (V): HA 4.308 4.308 4.429 -0.121 RESID 57 (V): CA 63.143 63.143 60.553 2.590 RESID 57 (V): CB 32.635 32.635 33.444 -0.809 RESID 57 (V): H 8.889 8.889 7.903 0.986 RESID 58 (R): N 118.094 118.094 120.332 -2.238 RESID 58 (R): HA 5.338 5.338 4.429 0.909 RESID 58 (R): CA 54.212 54.212 55.716 -1.504 RESID 58 (R): CB 34.613 34.613 32.531 2.082 RESID 58 (R): H 8.531 8.531 8.526 0.005 RESID 59 (F): N 123.332 123.332 120.151 3.181 RESID 59 (F): HA 4.935 4.935 4.619 0.316 RESID 59 (F): CA 56.856 56.856 56.319 0.537 RESID 59 (F): CB 42.971 42.971 39.302 3.669 RESID 59 (F): H 9.295 9.295 7.738 1.557 RESID 60 (A): N 127.537 127.537 127.168 0.369 RESID 60 (A): HA 3.587 3.587 4.005 -0.418 RESID 60 (A): CA 52.374 52.374 53.275 -0.901 RESID 60 (A): CB 15.473 15.473 18.465 -2.992 RESID 60 (A): H 8.356 8.356 8.667 -0.311 RESID 61 (G): N 103.058 103.058 111.584 -8.526 RESID 61 (G): CA 43.787 43.787 44.301 -0.514 RESID 61 (G): H 9.178 9.178 7.902 1.276 RESID 62 (Y): N 120.218 120.218 115.818 4.400 RESID 62 (Y): HA 4.630 4.630 4.173 0.457 RESID 62 (Y): CA 56.577 56.577 58.057 -1.480 RESID 62 (Y): CB 38.892 38.892 35.382 3.510 RESID 62 (Y): H 7.888 7.888 7.400 0.488 RESID 63 (T): N 120.933 120.933 114.693 6.240 RESID 63 (T): HA 4.479 4.479 4.923 -0.444 RESID 63 (T): CA 62.851 62.851 61.369 1.482 RESID 63 (T): CB 67.848 67.848 71.126 -3.278 RESID 63 (T): H 9.108 9.108 7.826 1.282 RESID 64 (V): N 121.039 121.039 125.979 -4.940 RESID 64 (V): HA 4.599 4.599 4.723 -0.124 RESID 64 (V): CA 58.867 58.867 59.524 -0.657 RESID 64 (V): CB 33.004 33.004 35.098 -2.094 RESID 64 (V): H 7.782 7.782 8.538 -0.756 RESID 65 (T): N 114.373 114.373 119.988 -5.615 RESID 65 (T): HA 4.452 4.452 4.389 0.063 RESID 65 (T): CA 60.536 60.536 63.986 -3.450 RESID 65 (T): CB 69.037 69.037 69.346 -0.309 RESID 65 (T): H 9.053 9.053 8.350 0.703 RESID 66 (E): N 115.766 115.766 119.169 -3.403 RESID 66 (E): HA 4.563 4.563 4.523 0.040 RESID 66 (E): CA 53.387 53.387 55.764 -2.377 RESID 66 (E): CB 31.565 31.565 30.977 0.588 RESID 66 (E): H 7.345 7.345 7.755 -0.410 RESID 67 (L): N 124.674 124.674 117.881 6.793 RESID 67 (L): HA 3.934 3.934 4.570 -0.636 RESID 67 (L): CA 57.535 57.535 57.680 -0.145 RESID 67 (L): CB 41.053 41.053 40.953 0.100 RESID 67 (L): H 8.906 8.906 8.415 0.491 RESID 68 (A): N 120.493 120.493 121.594 -1.101 RESID 68 (A): HA 4.136 4.136 4.055 0.081 RESID 68 (A): CA 54.674 54.674 54.943 -0.269 RESID 68 (A): CB 16.521 16.521 17.661 -1.140 RESID 68 (A): H 9.022 9.022 8.543 0.479 RESID 69 (A): N 119.695 119.695 120.546 -0.851 RESID 69 (A): HA 4.162 4.162 4.171 -0.009 RESID 69 (A): CA 54.020 54.020 54.547 -0.527 RESID 69 (A): CB 17.663 17.663 18.532 -0.869 RESID 69 (A): H 7.258 7.258 7.703 -0.445 RESID 70 (F): N 119.274 119.274 119.672 -0.398 RESID 70 (F): HA 3.959 3.959 4.126 -0.167 RESID 70 (F): CA 60.960 60.960 60.080 0.880 RESID 70 (F): CB 38.432 38.432 39.137 -0.705 RESID 70 (F): H 7.769 7.769 7.550 0.219 RESID 71 (N): N 117.363 117.363 117.362 0.001 RESID 71 (N): HA 4.102 4.102 4.053 0.049 RESID 71 (N): CA 54.697 54.697 56.630 -1.933 RESID 71 (N): CB 36.073 36.073 38.687 -2.614 RESID 71 (N): H 8.801 8.801 8.152 0.649 RESID 72 (T): N 119.746 119.746 114.580 5.166 RESID 72 (T): HA 4.220 4.220 4.027 0.193 RESID 72 (T): CA 65.927 65.927 65.490 0.437 RESID 72 (T): CB 67.600 67.600 68.429 -0.829 RESID 72 (T): H 8.109 8.109 7.581 0.528 RESID 73 (V): N 123.156 123.156 122.694 0.462 RESID 73 (V): HA 3.455 3.455 3.415 0.040 RESID 73 (V): CA 66.156 66.156 66.457 -0.301 RESID 73 (V): CB 30.336 30.336 30.614 -0.278 RESID 73 (V): H 7.744 7.744 7.636 0.108 RESID 74 (V): N 120.420 120.420 119.820 0.600 RESID 74 (V): HA 3.366 3.366 3.636 -0.270 RESID 74 (V): CA 65.598 65.598 64.474 1.124 RESID 74 (V): CB 30.485 30.485 30.783 -0.298 RESID 74 (V): H 8.154 8.154 8.010 0.144 RESID 75 (A): N 120.206 120.206 119.715 0.491 RESID 75 (A): HA 3.995 3.995 4.049 -0.054 RESID 75 (A): CA 53.999 53.999 54.240 -0.241 RESID 75 (A): CB 16.964 16.964 18.484 -1.520 RESID 75 (A): H 7.788 7.788 7.529 0.259 RESID 76 (R): N 114.701 114.701 117.431 -2.730 RESID 76 (R): HA 4.085 4.085 4.125 -0.040 RESID 76 (R): CA 56.982 56.982 57.176 -0.194 RESID 76 (R): CB 30.684 30.684 30.200 0.484 RESID 76 (R): H 7.705 7.705 7.817 -0.112 RESID 77 (H): N 112.695 112.695 119.122 -6.427 RESID 77 (H): HA 4.810 4.810 4.593 0.217 RESID 77 (H): CA 56.161 56.161 54.654 1.507 RESID 77 (H): CB 31.033 31.033 28.340 2.693 RESID 77 (H): H 8.123 8.123 7.804 0.319 RESID 78 (V): N 119.219 119.219 125.109 -5.890 RESID 78 (V): HA 3.893 3.893 4.478 -0.585 RESID 78 (V): CA 63.565 63.565 61.201 2.364 RESID 78 (V): CB 29.128 29.128 31.096 -1.968 RESID 78 (V): H 8.034 8.034 8.064 -0.030 RESID 79 (R): N 126.908 126.908 124.235 2.673 RESID 79 (R): CA 51.361 51.361 53.133 -1.772 RESID 79 (R): CB 30.191 30.191 31.933 -1.742 RESID 79 (R): H 7.023 7.023 7.727 -0.704 RESID 80 (P): HA 4.025 4.025 4.460 -0.435 RESID 80 (P): CA 63.570 63.570 64.221 -0.651 RESID 80 (P): CB 31.212 31.212 32.202 -0.990 RESID 81 (S): N 115.039 115.039 113.486 1.553 RESID 81 (S): HA 4.047 4.047 4.576 -0.529 RESID 81 (S): CA 60.713 60.713 58.443 2.270 RESID 81 (S): H 8.210 8.210 7.527 0.683 RESID 82 (A): N 123.546 123.546 128.383 -4.837 RESID 82 (A): HA 4.346 4.346 4.662 -0.316 RESID 82 (A): CA 51.506 51.506 51.184 0.322 RESID 82 (A): CB 19.095 19.095 21.436 -2.341 RESID 82 (A): H 7.770 7.770 7.806 -0.036 RESID 83 (S): N 116.753 116.753 119.286 -2.533 RESID 83 (S): HA 5.129 5.129 4.518 0.611 RESID 83 (S): CA 56.582 56.582 58.749 -2.167 RESID 83 (S): CB 62.554 62.554 63.069 -0.515 RESID 83 (S): H 8.524 8.524 8.622 -0.098 RESID 84 (I): N 126.985 126.985 127.351 -0.366 RESID 84 (I): CA 54.786 54.786 57.788 -3.002 RESID 84 (I): CB 38.424 38.424 40.732 -2.308 RESID 84 (I): H 9.599 9.599 7.926 1.673 RESID 85 (P): HA 4.945 4.945 4.450 0.495 RESID 85 (P): CA 61.554 61.554 62.682 -1.128 RESID 85 (P): CB 31.427 31.427 30.909 0.518 RESID 86 (V): N 123.811 123.811 127.129 -3.318 RESID 86 (V): HA 4.849 4.849 4.302 0.547 RESID 86 (V): CA 59.773 59.773 61.498 -1.725 RESID 86 (V): CB 34.644 34.644 35.279 -0.635 RESID 86 (V): H 9.033 9.033 7.822 1.211 RESID 87 (V): N 127.839 127.839 127.257 0.582 RESID 87 (V): HA 4.972 4.972 4.229 0.743 RESID 87 (V): CA 60.693 60.693 61.877 -1.184 RESID 87 (V): CB 32.418 32.418 31.636 0.782 RESID 87 (V): H 9.132 9.132 8.628 0.504 RESID 88 (F): N 127.301 127.301 128.983 -1.682 RESID 88 (F): HA 5.618 5.618 5.528 0.090 RESID 88 (F): CA 54.211 54.211 55.352 -1.141 RESID 88 (F): CB 41.002 41.002 42.967 -1.965 RESID 88 (F): H 9.248 9.248 8.116 1.132 RESID 89 (S): N 113.734 113.734 118.686 -4.952 RESID 89 (S): HA 5.336 5.336 4.558 0.778 RESID 89 (S): CA 54.452 54.452 56.652 -2.200 RESID 89 (S): CB 64.474 64.474 66.294 -1.820 RESID 89 (S): H 9.689 9.689 8.040 1.649 RESID 90 (R): N 128.114 128.114 123.579 4.535 RESID 90 (R): HA 4.747 4.747 4.545 0.202 RESID 90 (R): CA 54.122 54.122 55.437 -1.315 RESID 90 (R): CB 32.336 32.336 31.021 1.315 RESID 90 (R): H 8.561 8.561 7.674 0.887 RESID 91 (D): N 129.790 129.790 121.852 7.938 RESID 91 (D): HA 4.269 4.269 4.363 -0.094 RESID 91 (D): CA 54.501 54.501 54.848 -0.347 RESID 91 (D): CB 39.081 39.081 39.100 -0.019 RESID 91 (D): H 9.461 9.461 8.567 0.894 RESID 92 (G): N 102.404 102.404 103.387 -0.983 RESID 92 (G): CA 44.305 44.305 44.949 -0.644 RESID 92 (G): H 8.391 8.391 8.488 -0.097 RESID 93 (V): N 123.090 123.090 121.093 1.997 RESID 93 (V): HA 4.002 4.002 3.837 0.165 RESID 93 (V): CA 61.266 61.266 62.678 -1.412 RESID 93 (V): CB 31.818 31.818 32.533 -0.716 RESID 93 (V): H 7.682 7.682 6.768 0.914 RESID 94 (V): N 128.414 128.414 126.365 2.049 RESID 94 (V): HA 4.134 4.134 3.976 0.158 RESID 94 (V): CA 62.340 62.340 61.469 0.871 RESID 94 (V): CB 30.116 30.116 32.260 -2.144 RESID 94 (V): H 8.400 8.400 8.096 0.304 RESID 95 (M): N 129.196 129.196 129.531 -0.335 RESID 95 (M): HA 4.352 4.352 4.857 -0.505 RESID 95 (M): CA 53.674 53.674 54.134 -0.460 RESID 95 (M): CB 36.104 36.104 36.935 -0.831 RESID 95 (M): H 9.100 9.100 8.330 0.770 RESID 96 (S): N 111.540 111.540 117.460 -5.920 RESID 96 (S): HA 5.469 5.469 4.899 0.570 RESID 96 (S): CA 55.830 55.830 57.453 -1.623 RESID 96 (S): CB 65.471 65.471 64.832 0.639 RESID 96 (S): H 8.004 8.004 8.395 -0.391 RESID 97 (A): N 124.079 124.079 129.075 -4.996 RESID 97 (A): HA 4.788 4.788 4.735 0.053 RESID 97 (A): CA 50.399 50.399 52.183 -1.784 RESID 97 (A): CB 22.544 22.544 22.156 0.388 RESID 97 (A): H 9.145 9.145 8.178 0.967 RESID 98 (T): N 117.342 117.342 118.163 -0.821 RESID 98 (T): HA 4.823 4.823 4.930 -0.107 RESID 98 (T): CA 61.053 61.053 61.838 -0.785 RESID 98 (T): CB 69.913 69.913 69.535 0.378 RESID 98 (T): H 8.754 8.754 8.305 0.449 RESID 99 (I): N 125.689 125.689 125.030 0.659 RESID 99 (I): HA 4.111 4.111 4.471 -0.360 RESID 99 (I): CA 59.369 59.369 60.589 -1.220 RESID 99 (I): CB 39.691 39.691 38.553 1.139 RESID 99 (I): H 8.868 8.868 7.976 0.892 RESID 100 (V): N 129.871 129.871 124.194 5.677 RESID 100 (V): HA 4.666 4.666 4.668 -0.002 RESID 100 (V): CA 60.867 60.867 60.639 0.228 RESID 100 (V): CB 29.610 29.610 31.554 -1.944 RESID 100 (V): H 8.818 8.818 8.366 0.452 RESID 101 (V): N 128.299 128.299 127.574 0.725 RESID 101 (V): HA 3.369 3.369 4.085 -0.716 RESID 101 (V): CA 64.327 64.327 63.181 1.146 RESID 101 (V): CB 30.974 30.974 33.805 -2.831 RESID 101 (V): H 8.795 8.795 7.646 1.149 RESID 102 (G): N 115.466 115.466 114.945 0.521 RESID 102 (G): CA 43.680 43.680 44.950 -1.270 RESID 102 (G): H 8.393 8.393 8.344 0.049 RESID 103 (E): N 119.459 119.459 121.395 -1.936 RESID 103 (E): HA 4.955 4.955 4.549 0.406 RESID 103 (E): CA 54.746 54.746 56.499 -1.754 RESID 103 (E): CB 32.201 32.201 29.565 2.636 RESID 103 (E): H 8.386 8.386 7.966 0.420 RESID 104 (L): N 123.881 123.881 117.404 6.477 RESID 104 (L): HA 4.700 4.700 4.352 0.348 RESID 104 (L): CA 52.567 52.567 55.781 -3.213 RESID 104 (L): CB 44.058 44.058 43.629 0.429 RESID 104 (L): H 8.735 8.735 7.862 0.873 N HA C CA CB H RESID 3 (T): -3.312 0.166 ----- -3.140 0.186 -0.257 RESID 4 (R): -1.118 ----- ----- ----- ----- 0.230 RESID 5 (P): ----- -0.227 ----- 2.047 1.349 ----- RESID 6 (Y): -2.067 -0.008 ----- -1.249 -0.545 -0.733 RESID 7 (L): 2.673 ----- ----- ----- -0.288 0.147 RESID 8 (G): ----- ----- ----- 0.453 ----- ----- RESID 9 (F): -2.187 0.018 ----- -0.588 -0.793 -0.445 RESID 10 (R): -2.618 -0.064 ----- -1.520 0.945 -0.390 RESID 11 (V): -0.770 0.363 ----- -2.119 0.063 0.162 RESID 12 (A): -8.185 -0.220 ----- -1.411 1.092 0.732 RESID 13 (V): -2.445 0.379 ----- 0.199 -1.025 -0.017 RESID 14 (G): 0.909 ----- ----- -2.079 ----- 0.687 RESID 15 (R): -0.943 0.374 ----- -0.836 0.171 -0.075 RESID 16 (D): 2.876 0.039 ----- -1.575 -0.732 0.280 RESID 17 (S): 0.142 -0.039 ----- -0.535 -1.507 0.297 RESID 18 (S): 2.613 0.155 ----- -1.114 -0.651 0.718 RESID 19 (G): -1.353 ----- ----- -0.938 ----- 0.583 RESID 20 (C): 0.210 -0.192 ----- 0.492 -2.501 0.062 RESID 21 (T): 7.060 0.831 ----- -1.286 1.537 0.672 RESID 22 (T): 0.917 -0.261 ----- -1.148 0.153 0.779 RESID 23 (L): -1.070 -0.315 ----- -1.265 -3.458 0.566 RESID 24 (S): 2.109 0.150 ----- -2.538 -1.111 0.516 RESID 25 (I): -1.577 -0.662 ----- 0.398 -3.564 0.141 RESID 26 (Q): 3.734 -0.070 ----- -2.370 1.239 0.419 RESID 27 (E): 1.615 ----- ----- 0.505 -0.753 -0.446 RESID 28 (V): ----- -0.029 ----- 0.292 3.042 ----- RESID 29 (T): 7.071 -0.150 ----- -0.603 0.016 -0.326 RESID 30 (Q): 11.766 -0.902 ----- 0.872 -1.691 0.942 RESID 31 (T): -1.371 1.316 ----- -4.471 3.347 -0.059 RESID 32 (Y): -4.188 0.284 ----- -3.359 -3.503 1.460 RESID 33 (T): 0.166 -0.234 ----- -1.492 -1.383 -0.368 RESID 34 (G): 1.786 ----- ----- -2.509 ----- 0.565 RESID 35 (S): -2.677 -0.253 ----- -1.790 -0.814 -0.753 RESID 36 (N): 1.691 -0.275 ----- -1.021 -2.231 0.416 RESID 37 (G): 4.353 ----- ----- -1.505 ----- 0.508 RESID 38 (G): 2.171 ----- ----- -0.589 ----- 0.391 RESID 39 (A): -0.250 0.175 ----- -1.707 0.832 0.551 RESID 40 (D): 1.258 0.263 ----- -0.854 -0.462 0.178 RESID 41 (L): -0.617 -0.019 ----- -1.488 -0.461 0.533 RESID 42 (M): 1.121 0.570 ----- -1.585 0.351 0.592 RESID 43 (G): 2.743 ----- ----- -2.726 ----- 0.179 RESID 44 (P): ----- -0.039 ----- -2.972 0.336 ----- RESID 45 (A): -1.571 -0.290 ----- -0.075 -0.792 -0.226 RESID 46 (F): 1.934 -0.216 ----- 0.655 -0.451 0.254 RESID 47 (A): 1.781 -0.002 ----- 0.077 -0.770 1.537 RESID 48 (A): -1.400 0.069 ----- -0.271 -1.418 -0.218 RESID 49 (G): -4.729 ----- ----- -1.340 ----- -0.167 RESID 50 (L): -0.865 -0.500 ----- -1.665 -1.194 -0.070 RESID 51 (R): -3.965 ----- ----- -1.161 0.317 0.743 RESID 52 (V): 2.630 -0.684 ----- 0.238 -1.198 0.261 RESID 53 (G): 2.760 ----- ----- -1.631 ----- 0.180 RESID 54 (D): 4.236 -0.185 ----- 1.772 -3.177 0.179 RESID 55 (Q): 0.645 0.178 ----- -1.250 -0.850 0.818 RESID 56 (L): -2.777 -0.310 ----- 0.479 -0.065 0.208 RESID 57 (V): -0.813 -0.121 ----- 2.590 -0.809 0.986 RESID 58 (R): -2.238 0.909 ----- -1.504 2.082 0.005 RESID 59 (F): 3.181 0.316 ----- 0.537 3.669 1.557 RESID 60 (A): 0.369 -0.418 ----- -0.901 -2.992 -0.311 RESID 61 (G): -8.526 ----- ----- -0.514 ----- 1.276 RESID 62 (Y): 4.400 0.457 ----- -1.480 3.510 0.488 RESID 63 (T): 6.240 -0.444 ----- 1.482 -3.278 1.282 RESID 64 (V): -4.940 -0.124 ----- -0.657 -2.094 -0.756 RESID 65 (T): -5.615 0.063 ----- -3.450 -0.309 0.703 RESID 66 (E): -3.403 0.040 ----- -2.377 0.588 -0.410 RESID 67 (L): 6.793 -0.636 ----- -0.145 0.100 0.491 RESID 68 (A): -1.101 0.081 ----- -0.269 -1.140 0.479 RESID 69 (A): -0.851 -0.009 ----- -0.527 -0.869 -0.445 RESID 70 (F): -0.398 -0.167 ----- 0.880 -0.705 0.219 RESID 71 (N): 0.001 0.049 ----- -1.933 -2.614 0.649 RESID 72 (T): 5.166 0.193 ----- 0.437 -0.829 0.528 RESID 73 (V): 0.462 0.040 ----- -0.301 -0.278 0.108 RESID 74 (V): 0.600 -0.270 ----- 1.124 -0.298 0.144 RESID 75 (A): 0.491 -0.054 ----- -0.241 -1.520 0.259 RESID 76 (R): -2.730 -0.040 ----- -0.194 0.484 -0.112 RESID 77 (H): -6.427 0.217 ----- 1.507 2.693 0.319 RESID 78 (V): -5.890 -0.585 ----- 2.364 -1.968 -0.030 RESID 79 (R): 2.673 ----- ----- -1.772 -1.742 -0.704 RESID 80 (P): ----- -0.435 ----- -0.651 -0.990 ----- RESID 81 (S): 1.553 -0.529 ----- 2.270 ----- 0.683 RESID 82 (A): -4.837 -0.316 ----- 0.322 -2.341 -0.036 RESID 83 (S): -2.533 0.611 ----- -2.167 -0.515 -0.098 RESID 84 (I): -0.366 ----- ----- -3.002 -2.308 1.673 RESID 85 (P): ----- 0.495 ----- -1.128 0.518 ----- RESID 86 (V): -3.318 0.547 ----- -1.725 -0.635 1.211 RESID 87 (V): 0.582 0.743 ----- -1.184 0.782 0.504 RESID 88 (F): -1.682 0.090 ----- -1.141 -1.965 1.132 RESID 89 (S): -4.952 0.778 ----- -2.200 -1.820 1.649 RESID 90 (R): 4.535 0.202 ----- -1.315 1.315 0.887 RESID 91 (D): 7.938 -0.094 ----- -0.347 -0.019 0.894 RESID 92 (G): -0.983 ----- ----- -0.644 ----- -0.097 RESID 93 (V): 1.997 0.165 ----- -1.412 -0.716 0.914 RESID 94 (V): 2.049 0.158 ----- 0.871 -2.144 0.304 RESID 95 (M): -0.335 -0.505 ----- -0.460 -0.831 0.770 RESID 96 (S): -5.920 0.570 ----- -1.623 0.639 -0.391 RESID 97 (A): -4.996 0.053 ----- -1.784 0.388 0.967 RESID 98 (T): -0.821 -0.107 ----- -0.785 0.378 0.449 RESID 99 (I): 0.659 -0.360 ----- -1.220 1.139 0.892 RESID 100 (V): 5.677 -0.002 ----- 0.228 -1.944 0.452 RESID 101 (V): 0.725 -0.716 ----- 1.146 -2.831 1.149 RESID 102 (G): 0.521 ----- ----- -1.270 ----- 0.049 RESID 103 (E): -1.936 0.406 ----- -1.754 2.636 0.420 RESID 104 (L): 6.477 0.348 ----- -3.213 0.429 0.873 DATA CS_STAT_INFO N RMS: 3.567 ppm Count: 97 Average Difference: -0.080 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 107 Average Difference: -0.024 +/- 0.409 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: 1.581 ppm Count: 101 Average Difference: 0.836 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 89 Average Difference: 0.478 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 97 Average Difference: -0.362 +/- 0.551 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 123.317 -0.706 RESID 2 (L): HA 4.392 4.392 4.702 -0.310 RESID 2 (L): CA 54.332 54.332 55.331 -0.999 RESID 2 (L): CB 41.317 41.317 42.815 -1.498 RESID 2 (L): H 8.535 8.535 8.304 0.231 RESID 3 (T): N 112.475 112.475 116.314 -3.839 RESID 3 (T): HA 4.777 4.777 4.559 0.218 RESID 3 (T): CA 59.259 59.259 61.429 -2.170 RESID 3 (T): CB 70.185 70.185 70.374 -0.189 RESID 3 (T): H 7.903 7.903 7.891 0.012 RESID 4 (R): N 120.183 120.183 122.073 -1.890 RESID 4 (R): H 8.809 8.809 8.362 0.447 RESID 5 (P): HA 4.372 4.372 4.445 -0.073 RESID 5 (P): CA 65.017 65.017 62.286 2.731 RESID 5 (P): CB 31.588 31.588 32.556 -0.968 RESID 6 (Y): N 120.727 120.727 118.697 2.030 RESID 6 (Y): HA 4.634 4.634 4.500 0.134 RESID 6 (Y): CA 56.076 56.076 58.446 -2.370 RESID 6 (Y): CB 41.054 41.054 39.394 1.660 RESID 6 (Y): H 7.530 7.530 8.299 -0.769 RESID 7 (L): N 126.575 126.575 124.602 1.973 RESID 7 (L): CB 42.407 42.407 42.702 -0.295 RESID 7 (L): H 8.500 8.500 8.715 -0.215 RESID 8 (G): CA 45.707 45.707 45.334 0.373 RESID 9 (F): N 114.612 114.612 119.170 -4.558 RESID 9 (F): HA 5.358 5.358 4.819 0.539 RESID 9 (F): CA 55.262 55.262 55.498 -0.236 RESID 9 (F): CB 39.454 39.454 40.126 -0.672 RESID 9 (F): H 7.102 7.102 7.976 -0.874 RESID 10 (R): N 117.800 117.800 120.147 -2.347 RESID 10 (R): HA 4.671 4.671 4.438 0.233 RESID 10 (R): CA 53.399 53.399 54.783 -1.384 RESID 10 (R): CB 33.815 33.815 32.551 1.264 RESID 10 (R): H 8.206 8.206 8.297 -0.091 RESID 11 (V): N 117.216 117.216 116.025 1.191 RESID 11 (V): HA 5.167 5.167 5.102 0.065 RESID 11 (V): CA 58.190 58.190 60.068 -1.878 RESID 11 (V): CB 33.875 33.875 35.176 -1.301 RESID 11 (V): H 8.601 8.601 8.054 0.547 RESID 12 (A): N 123.025 123.025 128.639 -5.614 RESID 12 (A): HA 4.580 4.580 4.770 -0.190 RESID 12 (A): CA 49.543 49.543 50.674 -1.131 RESID 12 (A): CB 21.782 21.782 20.120 1.662 RESID 12 (A): H 8.861 8.861 8.117 0.744 RESID 13 (V): N 121.395 121.395 123.715 -2.320 RESID 13 (V): HA 4.551 4.551 4.051 0.500 RESID 13 (V): CA 61.283 61.283 62.362 -1.079 RESID 13 (V): CB 31.694 31.694 32.078 -0.384 RESID 13 (V): H 8.585 8.585 8.727 -0.142 RESID 14 (G): N 117.546 117.546 116.927 0.619 RESID 14 (G): CA 43.384 43.384 45.515 -2.131 RESID 14 (G): H 8.789 8.789 8.202 0.587 RESID 15 (R): N 120.075 120.075 121.159 -1.084 RESID 15 (R): HA 5.110 5.110 4.747 0.363 RESID 15 (R): CA 53.893 53.893 55.242 -1.349 RESID 15 (R): CB 32.756 32.756 32.904 -0.148 RESID 15 (R): H 8.299 8.299 8.392 -0.093 RESID 16 (D): N 123.872 123.872 122.213 1.659 RESID 16 (D): HA 4.745 4.745 4.825 -0.080 RESID 16 (D): CA 51.371 51.371 53.035 -1.665 RESID 16 (D): CB 40.752 40.752 41.816 -1.065 RESID 16 (D): H 8.619 8.619 8.470 0.149 RESID 17 (S): N 114.309 114.309 113.868 0.441 RESID 17 (S): HA 4.196 4.196 4.164 0.032 RESID 17 (S): CA 59.950 59.950 60.560 -0.610 RESID 17 (S): CB 61.825 61.825 63.377 -1.552 RESID 17 (S): H 8.624 8.624 8.559 0.065 RESID 18 (S): N 117.903 117.903 117.273 0.630 RESID 18 (S): HA 4.597 4.597 4.401 0.196 RESID 18 (S): CA 57.732 57.732 59.184 -1.452 RESID 18 (S): CB 63.470 63.470 64.099 -0.629 RESID 18 (S): H 8.385 8.385 7.839 0.546 RESID 19 (G): N 109.883 109.883 110.191 -0.308 RESID 19 (G): CA 44.171 44.171 45.157 -0.986 RESID 19 (G): H 8.214 8.214 8.240 -0.026 RESID 20 (C): N 122.167 122.167 119.198 2.969 RESID 20 (C): HA 4.488 4.488 4.694 -0.206 RESID 20 (C): CA 58.037 58.037 57.868 0.168 RESID 20 (C): CB 26.685 26.685 29.587 -2.902 RESID 20 (C): H 8.286 8.286 8.254 0.032 RESID 21 (T): N 119.387 119.387 116.247 3.140 RESID 21 (T): HA 4.764 4.764 4.225 0.539 RESID 21 (T): CA 61.953 61.953 62.875 -0.922 RESID 21 (T): CB 68.795 68.795 67.687 1.108 RESID 21 (T): H 8.626 8.626 7.868 0.758 RESID 22 (T): N 116.611 116.611 115.002 1.609 RESID 22 (T): HA 4.513 4.513 4.696 -0.183 RESID 22 (T): CA 58.918 58.918 60.260 -1.341 RESID 22 (T): CB 71.128 71.128 70.796 0.332 RESID 22 (T): H 8.343 8.343 8.111 0.232 RESID 23 (L): N 122.893 122.893 124.644 -1.751 RESID 23 (L): HA 4.932 4.932 5.013 -0.081 RESID 23 (L): CA 52.487 52.487 53.905 -1.418 RESID 23 (L): CB 42.265 42.265 43.056 -0.791 RESID 23 (L): H 9.157 9.157 8.771 0.386 RESID 24 (S): N 116.771 116.771 118.107 -1.336 RESID 24 (S): HA 5.173 5.173 4.645 0.528 RESID 24 (S): CA 55.247 55.247 57.674 -2.427 RESID 24 (S): CB 64.841 64.841 63.999 0.842 RESID 24 (S): H 8.656 8.656 7.994 0.662 RESID 25 (I): N 122.747 122.747 126.760 -4.013 RESID 25 (I): HA 4.031 4.031 4.648 -0.617 RESID 25 (I): CA 61.270 61.270 59.281 1.989 RESID 25 (I): CB 34.649 34.649 36.210 -1.561 RESID 25 (I): H 9.023 9.023 8.963 0.060 RESID 26 (Q): N 129.779 129.779 126.096 3.683 RESID 26 (Q): HA 4.429 4.429 4.431 -0.002 RESID 26 (Q): CA 54.587 54.587 56.677 -2.090 RESID 26 (Q): CB 30.276 30.276 29.624 0.652 RESID 26 (Q): H 9.093 9.093 8.389 0.704 RESID 27 (E): N 118.722 118.722 118.411 0.311 RESID 27 (E): CA 54.964 54.964 55.417 -0.453 RESID 27 (E): CB 33.022 33.022 33.979 -0.957 RESID 27 (E): H 7.479 7.479 7.874 -0.395 RESID 28 (V): HA 4.443 4.443 4.493 -0.050 RESID 28 (V): CA 61.155 61.155 61.127 0.028 RESID 28 (V): CB 33.680 33.680 31.991 1.689 RESID 29 (T): N 124.459 124.459 115.763 8.696 RESID 29 (T): HA 4.183 4.183 4.112 0.071 RESID 29 (T): CA 62.474 62.474 63.384 -0.910 RESID 29 (T): CB 68.811 68.811 68.773 0.038 RESID 29 (T): H 8.009 8.009 8.231 -0.222 RESID 30 (Q): N 130.053 130.053 120.686 9.367 RESID 30 (Q): HA 3.522 3.522 4.313 -0.791 RESID 30 (Q): CA 58.886 58.886 56.922 1.964 RESID 30 (Q): CB 27.305 27.305 27.365 -0.060 RESID 30 (Q): H 9.321 9.321 8.332 0.989 RESID 31 (T): N 111.234 111.234 111.626 -0.392 RESID 31 (T): HA 5.509 5.509 4.713 0.796 RESID 31 (T): CA 58.798 58.798 62.370 -3.572 RESID 31 (T): CB 71.374 71.374 69.719 1.655 RESID 31 (T): H 7.630 7.630 8.256 -0.626 RESID 32 (Y): N 121.998 121.998 119.175 2.823 RESID 32 (Y): HA 4.803 4.803 4.778 0.025 RESID 32 (Y): CA 54.799 54.799 57.956 -3.157 RESID 32 (Y): CB 39.718 39.718 42.503 -2.785 RESID 32 (Y): H 9.359 9.359 7.750 1.609 RESID 33 (T): N 114.039 114.039 115.864 -1.825 RESID 33 (T): HA 4.390 4.390 4.559 -0.169 RESID 33 (T): CA 59.896 59.896 62.031 -2.135 RESID 33 (T): CB 69.135 69.135 70.183 -1.048 RESID 33 (T): H 7.985 7.985 8.662 -0.677 RESID 34 (G): N 113.445 113.445 108.933 4.512 RESID 34 (G): CA 44.072 44.072 45.230 -1.158 RESID 34 (G): H 8.698 8.698 8.345 0.353 RESID 35 (S): N 113.837 113.837 116.017 -2.180 RESID 35 (S): HA 4.264 4.264 4.436 -0.172 RESID 35 (S): CA 57.651 57.651 59.383 -1.732 RESID 35 (S): CB 63.056 63.056 63.847 -0.791 RESID 35 (S): H 8.039 8.039 8.214 -0.175 RESID 36 (N): N 119.749 119.749 119.755 -0.006 RESID 36 (N): HA 4.584 4.584 4.988 -0.404 RESID 36 (N): CA 52.781 52.781 52.687 0.094 RESID 36 (N): CB 37.186 37.186 39.433 -2.247 RESID 36 (N): H 8.767 8.767 8.783 -0.016 RESID 37 (G): N 110.628 110.628 105.967 4.661 RESID 37 (G): CA 44.585 44.585 45.009 -0.424 RESID 37 (G): H 8.496 8.496 7.737 0.759 RESID 38 (G): N 108.654 108.654 108.970 -0.316 RESID 38 (G): CA 44.100 44.100 45.334 -1.234 RESID 38 (G): H 7.955 7.955 7.985 -0.030 RESID 39 (A): N 123.326 123.326 126.272 -2.946 RESID 39 (A): HA 4.211 4.211 4.335 -0.124 RESID 39 (A): CA 50.838 50.838 52.441 -1.603 RESID 39 (A): CB 18.729 18.729 20.010 -1.281 RESID 39 (A): H 8.028 8.028 8.385 -0.357 RESID 40 (D): N 119.573 119.573 117.994 1.579 RESID 40 (D): HA 4.387 4.387 4.211 0.176 RESID 40 (D): CA 53.994 53.994 54.704 -0.710 RESID 40 (D): CB 39.627 39.627 40.236 -0.609 RESID 40 (D): H 8.261 8.261 8.159 0.102 RESID 41 (L): N 123.899 123.899 119.243 4.656 RESID 41 (L): HA 4.442 4.442 4.254 0.188 RESID 41 (L): CA 52.221 52.221 54.080 -1.859 RESID 41 (L): CB 43.009 43.009 43.858 -0.849 RESID 41 (L): H 8.663 8.663 7.774 0.889 RESID 42 (M): N 119.684 119.684 121.415 -1.731 RESID 42 (M): HA 4.730 4.730 4.396 0.334 RESID 42 (M): CA 54.695 54.695 56.929 -2.234 RESID 42 (M): CB 32.194 32.194 31.444 0.750 RESID 42 (M): H 8.553 8.553 8.543 0.010 RESID 43 (G): N 113.052 113.052 111.475 1.577 RESID 43 (G): CA 43.378 43.378 45.858 -2.480 RESID 43 (G): H 8.618 8.618 8.397 0.221 RESID 44 (P): HA 4.720 4.720 4.634 0.086 RESID 44 (P): CA 61.231 61.231 64.157 -2.926 RESID 44 (P): CB 31.953 31.953 31.479 0.474 RESID 45 (A): N 120.693 120.693 123.036 -2.343 RESID 45 (A): HA 3.984 3.984 4.187 -0.203 RESID 45 (A): CA 53.804 53.804 54.839 -1.035 RESID 45 (A): CB 17.967 17.967 18.101 -0.134 RESID 45 (A): H 7.524 7.524 8.098 -0.574 RESID 46 (F): N 122.306 122.306 119.018 3.288 RESID 46 (F): HA 3.962 3.962 4.234 -0.272 RESID 46 (F): CA 60.326 60.326 59.472 0.854 RESID 46 (F): CB 38.620 38.620 38.608 0.011 RESID 46 (F): H 8.603 8.603 8.320 0.283 RESID 47 (A): N 123.253 123.253 121.217 2.036 RESID 47 (A): HA 4.088 4.088 4.058 0.030 RESID 47 (A): CA 53.951 53.951 54.003 -0.052 RESID 47 (A): CB 17.647 17.647 18.504 -0.857 RESID 47 (A): H 9.199 9.199 7.790 1.409 RESID 48 (A): N 117.571 117.571 119.149 -1.578 RESID 48 (A): HA 4.303 4.303 4.355 -0.052 RESID 48 (A): CA 51.687 51.687 51.568 0.119 RESID 48 (A): CB 18.772 18.772 20.054 -1.282 RESID 48 (A): H 7.262 7.262 7.504 -0.242 RESID 49 (G): N 103.229 103.229 107.712 -4.483 RESID 49 (G): CA 43.619 43.619 44.836 -1.217 RESID 49 (G): H 7.461 7.461 7.822 -0.361 RESID 50 (L): N 120.470 120.470 121.832 -1.362 RESID 50 (L): HA 3.518 3.518 4.109 -0.591 RESID 50 (L): CA 54.412 54.412 55.642 -1.230 RESID 50 (L): CB 40.955 40.955 40.307 0.648 RESID 50 (L): H 7.224 7.224 8.018 -0.794 RESID 51 (R): N 119.645 119.645 124.778 -5.133 RESID 51 (R): CA 52.491 52.491 53.673 -1.182 RESID 51 (R): CB 33.816 33.816 34.948 -1.132 RESID 51 (R): H 8.678 8.678 8.318 0.360 RESID 52 (V): N 119.995 119.995 118.216 1.779 RESID 52 (V): HA 3.223 3.223 4.018 -0.795 RESID 52 (V): CA 64.218 64.218 63.788 0.430 RESID 52 (V): CB 30.149 30.149 31.581 -1.432 RESID 52 (V): H 8.482 8.482 8.259 0.223 RESID 53 (G): N 117.052 117.052 114.597 2.455 RESID 53 (G): CA 43.425 43.425 44.777 -1.352 RESID 53 (G): H 9.122 9.122 9.124 -0.002 RESID 54 (D): N 124.203 124.203 121.751 2.452 RESID 54 (D): HA 4.833 4.833 5.111 -0.278 RESID 54 (D): CA 54.734 54.734 53.413 1.321 RESID 54 (D): CB 40.279 40.279 42.181 -1.901 RESID 54 (D): H 7.848 7.848 7.733 0.115 RESID 55 (Q): N 121.703 121.703 121.380 0.323 RESID 55 (Q): HA 4.867 4.867 4.648 0.219 RESID 55 (Q): CA 53.526 53.526 55.705 -2.179 RESID 55 (Q): CB 29.032 29.032 30.266 -1.234 RESID 55 (Q): H 9.158 9.158 8.462 0.696 RESID 56 (L): N 124.733 124.733 127.399 -2.666 RESID 56 (L): HA 4.187 4.187 4.715 -0.528 RESID 56 (L): CA 55.195 55.195 54.467 0.728 RESID 56 (L): CB 42.013 42.013 43.265 -1.252 RESID 56 (L): H 8.770 8.770 8.241 0.529 RESID 57 (V): N 123.383 123.383 119.934 3.449 RESID 57 (V): HA 4.308 4.308 4.482 -0.174 RESID 57 (V): CA 63.143 63.143 62.275 0.868 RESID 57 (V): CB 32.635 32.635 33.158 -0.523 RESID 57 (V): H 8.889 8.889 8.022 0.867 RESID 58 (R): N 118.094 118.094 116.793 1.301 RESID 58 (R): HA 5.338 5.338 3.960 1.378 RESID 58 (R): CA 54.212 54.212 57.822 -3.610 RESID 58 (R): CB 34.613 34.613 29.169 5.444 RESID 58 (R): H 8.531 8.531 7.738 0.793 RESID 59 (F): N 123.332 123.332 116.953 6.379 RESID 59 (F): HA 4.935 4.935 4.721 0.214 RESID 59 (F): CA 56.856 56.856 55.565 1.292 RESID 59 (F): CB 42.971 42.971 41.821 1.150 RESID 59 (F): H 9.295 9.295 7.717 1.578 RESID 60 (A): N 127.537 127.537 126.600 0.937 RESID 60 (A): HA 3.587 3.587 3.927 -0.340 RESID 60 (A): CA 52.374 52.374 53.301 -0.927 RESID 60 (A): CB 15.473 15.473 18.328 -2.855 RESID 60 (A): H 8.356 8.356 7.922 0.434 RESID 61 (G): N 103.058 103.058 103.075 -0.017 RESID 61 (G): CA 43.787 43.787 43.715 0.072 RESID 61 (G): H 9.178 9.178 6.633 2.545 RESID 62 (Y): N 120.218 120.218 116.867 3.351 RESID 62 (Y): HA 4.630 4.630 4.191 0.439 RESID 62 (Y): CA 56.577 56.577 58.026 -1.448 RESID 62 (Y): CB 38.892 38.892 35.450 3.442 RESID 62 (Y): H 7.888 7.888 7.112 0.776 RESID 63 (T): N 120.933 120.933 112.653 8.280 RESID 63 (T): HA 4.479 4.479 4.902 -0.423 RESID 63 (T): CA 62.851 62.851 61.086 1.765 RESID 63 (T): CB 67.848 67.848 71.278 -3.430 RESID 63 (T): H 9.108 9.108 7.987 1.121 RESID 64 (V): N 121.039 121.039 121.113 -0.074 RESID 64 (V): HA 4.599 4.599 4.610 -0.011 RESID 64 (V): CA 58.867 58.867 59.250 -0.383 RESID 64 (V): CB 33.004 33.004 34.864 -1.859 RESID 64 (V): H 7.782 7.782 8.435 -0.653 RESID 65 (T): N 114.373 114.373 116.374 -2.001 RESID 65 (T): HA 4.452 4.452 4.508 -0.056 RESID 65 (T): CA 60.536 60.536 62.447 -1.911 RESID 65 (T): CB 69.037 69.037 69.506 -0.469 RESID 65 (T): H 9.053 9.053 8.283 0.770 RESID 66 (E): N 115.766 115.766 120.887 -5.121 RESID 66 (E): HA 4.563 4.563 4.502 0.061 RESID 66 (E): CA 53.387 53.387 55.610 -2.223 RESID 66 (E): CB 31.565 31.565 31.200 0.365 RESID 66 (E): H 7.345 7.345 8.075 -0.730 RESID 67 (L): N 124.674 124.674 118.170 6.504 RESID 67 (L): HA 3.934 3.934 4.570 -0.636 RESID 67 (L): CA 57.535 57.535 57.483 0.052 RESID 67 (L): CB 41.053 41.053 41.026 0.027 RESID 67 (L): H 8.906 8.906 8.550 0.356 RESID 68 (A): N 120.493 120.493 121.594 -1.101 RESID 68 (A): HA 4.136 4.136 3.954 0.182 RESID 68 (A): CA 54.674 54.674 54.872 -0.198 RESID 68 (A): CB 16.521 16.521 18.036 -1.515 RESID 68 (A): H 9.022 9.022 8.480 0.542 RESID 69 (A): N 119.695 119.695 120.714 -1.019 RESID 69 (A): HA 4.162 4.162 4.135 0.027 RESID 69 (A): CA 54.020 54.020 54.549 -0.529 RESID 69 (A): CB 17.663 17.663 18.494 -0.831 RESID 69 (A): H 7.258 7.258 7.692 -0.434 RESID 70 (F): N 119.274 119.274 118.712 0.562 RESID 70 (F): HA 3.959 3.959 4.152 -0.193 RESID 70 (F): CA 60.960 60.960 61.237 -0.277 RESID 70 (F): CB 38.432 38.432 39.407 -0.975 RESID 70 (F): H 7.769 7.769 7.480 0.289 RESID 71 (N): N 117.363 117.363 117.471 -0.108 RESID 71 (N): HA 4.102 4.102 4.464 -0.362 RESID 71 (N): CA 54.697 54.697 56.136 -1.439 RESID 71 (N): CB 36.073 36.073 38.715 -2.642 RESID 71 (N): H 8.801 8.801 8.009 0.792 RESID 72 (T): N 119.746 119.746 115.091 4.655 RESID 72 (T): HA 4.220 4.220 4.078 0.142 RESID 72 (T): CA 65.927 65.927 65.641 0.286 RESID 72 (T): CB 67.600 67.600 68.479 -0.879 RESID 72 (T): H 8.109 8.109 7.691 0.418 RESID 73 (V): N 123.156 123.156 120.295 2.861 RESID 73 (V): HA 3.455 3.455 3.573 -0.118 RESID 73 (V): CA 66.156 66.156 65.145 1.011 RESID 73 (V): CB 30.336 30.336 30.298 0.038 RESID 73 (V): H 7.744 7.744 7.891 -0.147 RESID 74 (V): N 120.420 120.420 119.852 0.568 RESID 74 (V): HA 3.366 3.366 3.408 -0.042 RESID 74 (V): CA 65.598 65.598 66.515 -0.917 RESID 74 (V): CB 30.485 30.485 31.524 -1.039 RESID 74 (V): H 8.154 8.154 7.346 0.808 RESID 75 (A): N 120.206 120.206 120.284 -0.078 RESID 75 (A): HA 3.995 3.995 3.907 0.088 RESID 75 (A): CA 53.999 53.999 54.647 -0.648 RESID 75 (A): CB 16.964 16.964 18.635 -1.671 RESID 75 (A): H 7.788 7.788 7.666 0.122 RESID 76 (R): N 114.701 114.701 116.535 -1.834 RESID 76 (R): HA 4.085 4.085 3.881 0.204 RESID 76 (R): CA 56.982 56.982 58.000 -1.018 RESID 76 (R): CB 30.684 30.684 29.880 0.804 RESID 76 (R): H 7.705 7.705 8.069 -0.364 RESID 77 (H): N 112.695 112.695 114.245 -1.550 RESID 77 (H): HA 4.810 4.810 4.698 0.112 RESID 77 (H): CA 56.161 56.161 55.106 1.055 RESID 77 (H): CB 31.033 31.033 29.082 1.951 RESID 77 (H): H 8.123 8.123 7.227 0.896 RESID 78 (V): N 119.219 119.219 120.403 -1.184 RESID 78 (V): HA 3.893 3.893 4.135 -0.242 RESID 78 (V): CA 63.565 63.565 60.898 2.667 RESID 78 (V): CB 29.128 29.128 31.632 -2.504 RESID 78 (V): H 8.034 8.034 7.309 0.725 RESID 79 (R): N 126.908 126.908 120.677 6.231 RESID 79 (R): CA 51.361 51.361 54.402 -3.041 RESID 79 (R): CB 30.191 30.191 30.356 -0.165 RESID 79 (R): H 7.023 7.023 7.766 -0.743 RESID 80 (P): HA 4.025 4.025 4.348 -0.323 RESID 80 (P): CA 63.570 63.570 63.138 0.432 RESID 80 (P): CB 31.212 31.212 31.948 -0.736 RESID 81 (S): N 115.039 115.039 118.179 -3.140 RESID 81 (S): HA 4.047 4.047 4.088 -0.041 RESID 81 (S): CA 60.713 60.713 58.934 1.779 RESID 81 (S): H 8.210 8.210 8.560 -0.350 RESID 82 (A): N 123.546 123.546 125.337 -1.791 RESID 82 (A): HA 4.346 4.346 4.708 -0.362 RESID 82 (A): CA 51.506 51.506 51.067 0.439 RESID 82 (A): CB 19.095 19.095 21.077 -1.982 RESID 82 (A): H 7.770 7.770 7.540 0.230 RESID 83 (S): N 116.753 116.753 119.419 -2.666 RESID 83 (S): HA 5.129 5.129 4.915 0.214 RESID 83 (S): CA 56.582 56.582 57.737 -1.155 RESID 83 (S): CB 62.554 62.554 63.809 -1.256 RESID 83 (S): H 8.524 8.524 8.622 -0.098 RESID 84 (I): N 126.985 126.985 126.700 0.285 RESID 84 (I): CA 54.786 54.786 57.224 -2.438 RESID 84 (I): CB 38.424 38.424 41.437 -3.013 RESID 84 (I): H 9.599 9.599 8.141 1.458 RESID 85 (P): HA 4.945 4.945 4.474 0.471 RESID 85 (P): CA 61.554 61.554 62.602 -1.048 RESID 85 (P): CB 31.427 31.427 31.567 -0.140 RESID 86 (V): N 123.811 123.811 125.921 -2.110 RESID 86 (V): HA 4.849 4.849 4.430 0.419 RESID 86 (V): CA 59.773 59.773 60.648 -0.875 RESID 86 (V): CB 34.644 34.644 35.832 -1.188 RESID 86 (V): H 9.033 9.033 7.999 1.034 RESID 87 (V): N 127.839 127.839 125.027 2.812 RESID 87 (V): HA 4.972 4.972 4.218 0.754 RESID 87 (V): CA 60.693 60.693 62.349 -1.656 RESID 87 (V): CB 32.418 32.418 32.700 -0.282 RESID 87 (V): H 9.132 9.132 8.595 0.537 RESID 88 (F): N 127.301 127.301 127.731 -0.430 RESID 88 (F): HA 5.618 5.618 5.562 0.056 RESID 88 (F): CA 54.211 54.211 55.388 -1.177 RESID 88 (F): CB 41.002 41.002 43.471 -2.469 RESID 88 (F): H 9.248 9.248 8.300 0.948 RESID 89 (S): N 113.734 113.734 116.260 -2.526 RESID 89 (S): HA 5.336 5.336 4.523 0.813 RESID 89 (S): CA 54.452 54.452 56.565 -2.113 RESID 89 (S): CB 64.474 64.474 66.001 -1.527 RESID 89 (S): H 9.689 9.689 8.017 1.672 RESID 90 (R): N 128.114 128.114 124.196 3.918 RESID 90 (R): HA 4.747 4.747 4.547 0.200 RESID 90 (R): CA 54.122 54.122 54.807 -0.685 RESID 90 (R): CB 32.336 32.336 30.812 1.524 RESID 90 (R): H 8.561 8.561 7.772 0.789 RESID 91 (D): N 129.790 129.790 123.500 6.290 RESID 91 (D): HA 4.269 4.269 4.361 -0.092 RESID 91 (D): CA 54.501 54.501 55.287 -0.786 RESID 91 (D): CB 39.081 39.081 38.789 0.292 RESID 91 (D): H 9.461 9.461 8.631 0.830 RESID 92 (G): N 102.404 102.404 103.485 -1.081 RESID 92 (G): CA 44.305 44.305 44.986 -0.681 RESID 92 (G): H 8.391 8.391 8.181 0.210 RESID 93 (V): N 123.090 123.090 121.093 1.997 RESID 93 (V): HA 4.002 4.002 3.847 0.155 RESID 93 (V): CA 61.266 61.266 62.700 -1.434 RESID 93 (V): CB 31.818 31.818 32.553 -0.736 RESID 93 (V): H 7.682 7.682 6.812 0.870 RESID 94 (V): N 128.414 128.414 125.843 2.571 RESID 94 (V): HA 4.134 4.134 3.954 0.180 RESID 94 (V): CA 62.340 62.340 61.388 0.952 RESID 94 (V): CB 30.116 30.116 31.952 -1.836 RESID 94 (V): H 8.400 8.400 8.063 0.337 RESID 95 (M): N 129.196 129.196 128.849 0.347 RESID 95 (M): HA 4.352 4.352 4.977 -0.625 RESID 95 (M): CA 53.674 53.674 54.409 -0.735 RESID 95 (M): CB 36.104 36.104 37.250 -1.146 RESID 95 (M): H 9.100 9.100 8.440 0.660 RESID 96 (S): N 111.540 111.540 116.587 -5.047 RESID 96 (S): HA 5.469 5.469 4.999 0.470 RESID 96 (S): CA 55.830 55.830 57.388 -1.558 RESID 96 (S): CB 65.471 65.471 64.911 0.560 RESID 96 (S): H 8.004 8.004 8.426 -0.422 RESID 97 (A): N 124.079 124.079 128.526 -4.447 RESID 97 (A): HA 4.788 4.788 4.721 0.067 RESID 97 (A): CA 50.399 50.399 51.987 -1.588 RESID 97 (A): CB 22.544 22.544 22.012 0.533 RESID 97 (A): H 9.145 9.145 8.286 0.859 RESID 98 (T): N 117.342 117.342 118.666 -1.324 RESID 98 (T): HA 4.823 4.823 4.643 0.180 RESID 98 (T): CA 61.053 61.053 62.189 -1.136 RESID 98 (T): CB 69.913 69.913 69.852 0.061 RESID 98 (T): H 8.754 8.754 8.398 0.356 RESID 99 (I): N 125.689 125.689 123.410 2.279 RESID 99 (I): HA 4.111 4.111 4.554 -0.443 RESID 99 (I): CA 59.369 59.369 60.306 -0.937 RESID 99 (I): CB 39.691 39.691 38.941 0.750 RESID 99 (I): H 8.868 8.868 8.001 0.867 RESID 100 (V): N 129.871 129.871 123.757 6.114 RESID 100 (V): HA 4.666 4.666 4.622 0.044 RESID 100 (V): CA 60.867 60.867 60.581 0.286 RESID 100 (V): CB 29.610 29.610 31.069 -1.459 RESID 100 (V): H 8.818 8.818 8.544 0.274 RESID 101 (V): N 128.299 128.299 127.102 1.197 RESID 101 (V): HA 3.369 3.369 4.261 -0.892 RESID 101 (V): CA 64.327 64.327 62.104 2.223 RESID 101 (V): CB 30.974 30.974 30.834 0.140 RESID 101 (V): H 8.795 8.795 7.724 1.071 RESID 102 (G): N 115.466 115.466 113.921 1.545 RESID 102 (G): CA 43.680 43.680 45.139 -1.459 RESID 102 (G): H 8.393 8.393 8.470 -0.077 RESID 103 (E): N 119.459 119.459 115.552 3.907 RESID 103 (E): HA 4.955 4.955 4.010 0.945 RESID 103 (E): CA 54.746 54.746 57.419 -2.673 RESID 103 (E): CB 32.201 32.201 28.814 3.387 RESID 103 (E): H 8.386 8.386 8.688 -0.302 RESID 104 (L): N 123.881 123.881 110.322 13.559 RESID 104 (L): HA 4.700 4.700 4.581 0.119 RESID 104 (L): CA 52.567 52.567 54.221 -1.655 RESID 104 (L): CB 44.058 44.058 43.681 0.377 RESID 104 (L): H 8.735 8.735 7.345 1.390 N HA C CA CB H RESID 3 (T): -3.839 0.218 ----- -2.170 -0.189 0.012 RESID 4 (R): -1.890 ----- ----- ----- ----- 0.447 RESID 5 (P): ----- -0.073 ----- 2.731 -0.968 ----- RESID 6 (Y): 2.030 0.134 ----- -2.370 1.660 -0.769 RESID 7 (L): 1.973 ----- ----- ----- -0.295 -0.215 RESID 8 (G): ----- ----- ----- 0.373 ----- ----- RESID 9 (F): -4.558 0.539 ----- -0.236 -0.672 -0.874 RESID 10 (R): -2.347 0.233 ----- -1.384 1.264 -0.091 RESID 11 (V): 1.191 0.065 ----- -1.878 -1.301 0.547 RESID 12 (A): -5.614 -0.190 ----- -1.131 1.662 0.744 RESID 13 (V): -2.320 0.500 ----- -1.079 -0.384 -0.142 RESID 14 (G): 0.619 ----- ----- -2.131 ----- 0.587 RESID 15 (R): -1.084 0.363 ----- -1.349 -0.148 -0.093 RESID 16 (D): 1.659 -0.080 ----- -1.665 -1.065 0.149 RESID 17 (S): 0.441 0.032 ----- -0.610 -1.552 0.065 RESID 18 (S): 0.630 0.196 ----- -1.452 -0.629 0.546 RESID 19 (G): -0.308 ----- ----- -0.986 ----- -0.026 RESID 20 (C): 2.969 -0.206 ----- 0.168 -2.902 0.032 RESID 21 (T): 3.140 0.539 ----- -0.922 1.108 0.758 RESID 22 (T): 1.609 -0.183 ----- -1.341 0.332 0.232 RESID 23 (L): -1.751 -0.081 ----- -1.418 -0.791 0.386 RESID 24 (S): -1.336 0.528 ----- -2.427 0.842 0.662 RESID 25 (I): -4.013 -0.617 ----- 1.989 -1.561 0.060 RESID 26 (Q): 3.683 -0.002 ----- -2.090 0.652 0.704 RESID 27 (E): 0.311 ----- ----- -0.453 -0.957 -0.395 RESID 28 (V): ----- -0.050 ----- 0.028 1.689 ----- RESID 29 (T): 8.696 0.071 ----- -0.910 0.038 -0.222 RESID 30 (Q): 9.367 -0.791 ----- 1.964 -0.060 0.989 RESID 31 (T): -0.392 0.796 ----- -3.572 1.655 -0.626 RESID 32 (Y): 2.823 0.025 ----- -3.157 -2.785 1.609 RESID 33 (T): -1.825 -0.169 ----- -2.135 -1.048 -0.677 RESID 34 (G): 4.512 ----- ----- -1.158 ----- 0.353 RESID 35 (S): -2.180 -0.172 ----- -1.732 -0.791 -0.175 RESID 36 (N): -0.006 -0.404 ----- 0.094 -2.247 -0.016 RESID 37 (G): 4.661 ----- ----- -0.424 ----- 0.759 RESID 38 (G): -0.316 ----- ----- -1.234 ----- -0.030 RESID 39 (A): -2.946 -0.124 ----- -1.603 -1.281 -0.357 RESID 40 (D): 1.579 0.176 ----- -0.710 -0.609 0.102 RESID 41 (L): 4.656 0.188 ----- -1.859 -0.849 0.889 RESID 42 (M): -1.731 0.334 ----- -2.234 0.750 0.010 RESID 43 (G): 1.577 ----- ----- -2.480 ----- 0.221 RESID 44 (P): ----- 0.086 ----- -2.926 0.474 ----- RESID 45 (A): -2.343 -0.203 ----- -1.035 -0.134 -0.574 RESID 46 (F): 3.288 -0.272 ----- 0.854 0.011 0.283 RESID 47 (A): 2.036 0.030 ----- -0.052 -0.857 1.409 RESID 48 (A): -1.578 -0.052 ----- 0.119 -1.282 -0.242 RESID 49 (G): -4.483 ----- ----- -1.217 ----- -0.361 RESID 50 (L): -1.362 -0.591 ----- -1.230 0.648 -0.794 RESID 51 (R): -5.133 ----- ----- -1.182 -1.132 0.360 RESID 52 (V): 1.779 -0.795 ----- 0.430 -1.432 0.223 RESID 53 (G): 2.455 ----- ----- -1.352 ----- -0.002 RESID 54 (D): 2.452 -0.278 ----- 1.321 -1.901 0.115 RESID 55 (Q): 0.323 0.219 ----- -2.179 -1.234 0.696 RESID 56 (L): -2.666 -0.528 ----- 0.728 -1.252 0.529 RESID 57 (V): 3.449 -0.174 ----- 0.868 -0.523 0.867 RESID 58 (R): 1.301 1.378 ----- -3.610 5.444 0.793 RESID 59 (F): 6.379 0.214 ----- 1.292 1.150 1.578 RESID 60 (A): 0.937 -0.340 ----- -0.927 -2.855 0.434 RESID 61 (G): -0.017 ----- ----- 0.072 ----- 2.545 RESID 62 (Y): 3.351 0.439 ----- -1.448 3.442 0.776 RESID 63 (T): 8.280 -0.423 ----- 1.765 -3.430 1.121 RESID 64 (V): -0.074 -0.011 ----- -0.383 -1.859 -0.653 RESID 65 (T): -2.001 -0.056 ----- -1.911 -0.469 0.770 RESID 66 (E): -5.121 0.061 ----- -2.223 0.365 -0.730 RESID 67 (L): 6.504 -0.636 ----- 0.052 0.027 0.356 RESID 68 (A): -1.101 0.182 ----- -0.198 -1.515 0.542 RESID 69 (A): -1.019 0.027 ----- -0.529 -0.831 -0.434 RESID 70 (F): 0.562 -0.193 ----- -0.277 -0.975 0.289 RESID 71 (N): -0.108 -0.362 ----- -1.439 -2.642 0.792 RESID 72 (T): 4.655 0.142 ----- 0.286 -0.879 0.418 RESID 73 (V): 2.861 -0.118 ----- 1.011 0.038 -0.147 RESID 74 (V): 0.568 -0.042 ----- -0.917 -1.039 0.808 RESID 75 (A): -0.078 0.088 ----- -0.648 -1.671 0.122 RESID 76 (R): -1.834 0.204 ----- -1.018 0.804 -0.364 RESID 77 (H): -1.550 0.112 ----- 1.055 1.951 0.896 RESID 78 (V): -1.184 -0.242 ----- 2.667 -2.504 0.725 RESID 79 (R): 6.231 ----- ----- -3.041 -0.165 -0.743 RESID 80 (P): ----- -0.323 ----- 0.432 -0.736 ----- RESID 81 (S): -3.140 -0.041 ----- 1.779 ----- -0.350 RESID 82 (A): -1.791 -0.362 ----- 0.439 -1.982 0.230 RESID 83 (S): -2.666 0.214 ----- -1.155 -1.256 -0.098 RESID 84 (I): 0.285 ----- ----- -2.438 -3.013 1.458 RESID 85 (P): ----- 0.471 ----- -1.048 -0.140 ----- RESID 86 (V): -2.110 0.419 ----- -0.875 -1.188 1.034 RESID 87 (V): 2.812 0.754 ----- -1.656 -0.282 0.537 RESID 88 (F): -0.430 0.056 ----- -1.177 -2.469 0.948 RESID 89 (S): -2.526 0.813 ----- -2.113 -1.527 1.672 RESID 90 (R): 3.918 0.200 ----- -0.685 1.524 0.789 RESID 91 (D): 6.290 -0.092 ----- -0.786 0.292 0.830 RESID 92 (G): -1.081 ----- ----- -0.681 ----- 0.210 RESID 93 (V): 1.997 0.155 ----- -1.434 -0.736 0.870 RESID 94 (V): 2.571 0.180 ----- 0.952 -1.836 0.337 RESID 95 (M): 0.347 -0.625 ----- -0.735 -1.146 0.660 RESID 96 (S): -5.047 0.470 ----- -1.558 0.560 -0.422 RESID 97 (A): -4.447 0.067 ----- -1.588 0.533 0.859 RESID 98 (T): -1.324 0.180 ----- -1.136 0.061 0.356 RESID 99 (I): 2.279 -0.443 ----- -0.937 0.750 0.867 RESID 100 (V): 6.114 0.044 ----- 0.286 -1.459 0.274 RESID 101 (V): 1.197 -0.892 ----- 2.223 0.140 1.071 RESID 102 (G): 1.545 ----- ----- -1.459 ----- -0.077 RESID 103 (E): 3.907 0.945 ----- -2.673 3.387 -0.302 RESID 104 (L): 13.559 0.119 ----- -1.655 0.377 1.390 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 97 Average Difference: -0.691 +/- 3.453 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 107 Average Difference: -0.029 +/- 0.396 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: 1.548 ppm Count: 101 Average Difference: 0.801 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 89 Average Difference: 0.442 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 97 Average Difference: -0.329 +/- 0.630 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 120.641 1.970 RESID 2 (L): HA 4.392 4.392 4.627 -0.235 RESID 2 (L): CA 54.332 54.332 54.655 -0.323 RESID 2 (L): CB 41.317 41.317 42.462 -1.145 RESID 2 (L): H 8.535 8.535 8.214 0.321 RESID 3 (T): N 112.475 112.475 115.416 -2.941 RESID 3 (T): HA 4.777 4.777 4.483 0.294 RESID 3 (T): CA 59.259 59.259 61.434 -2.175 RESID 3 (T): CB 70.185 70.185 69.927 0.258 RESID 3 (T): H 7.903 7.903 7.831 0.072 RESID 4 (R): N 120.183 120.183 123.092 -2.909 RESID 4 (R): H 8.809 8.809 8.615 0.194 RESID 5 (P): HA 4.372 4.372 4.662 -0.290 RESID 5 (P): CA 65.017 65.017 62.488 2.529 RESID 5 (P): CB 31.588 31.588 32.672 -1.084 RESID 6 (Y): N 120.727 120.727 118.479 2.248 RESID 6 (Y): HA 4.634 4.634 4.529 0.105 RESID 6 (Y): CA 56.076 56.076 57.859 -1.783 RESID 6 (Y): CB 41.054 41.054 39.050 2.004 RESID 6 (Y): H 7.530 7.530 8.380 -0.850 RESID 7 (L): N 126.575 126.575 125.172 1.403 RESID 7 (L): CB 42.407 42.407 41.407 1.000 RESID 7 (L): H 8.500 8.500 8.652 -0.152 RESID 8 (G): CA 45.707 45.707 45.303 0.404 RESID 9 (F): N 114.612 114.612 115.250 -0.638 RESID 9 (F): HA 5.358 5.358 5.520 -0.162 RESID 9 (F): CA 55.262 55.262 53.914 1.348 RESID 9 (F): CB 39.454 39.454 40.465 -1.011 RESID 9 (F): H 7.102 7.102 7.790 -0.688 RESID 10 (R): N 117.800 117.800 120.046 -2.246 RESID 10 (R): HA 4.671 4.671 4.545 0.126 RESID 10 (R): CA 53.399 53.399 54.698 -1.299 RESID 10 (R): CB 33.815 33.815 32.952 0.863 RESID 10 (R): H 8.206 8.206 8.471 -0.265 RESID 11 (V): N 117.216 117.216 115.713 1.503 RESID 11 (V): HA 5.167 5.167 5.309 -0.142 RESID 11 (V): CA 58.190 58.190 59.712 -1.522 RESID 11 (V): CB 33.875 33.875 34.972 -1.097 RESID 11 (V): H 8.601 8.601 8.138 0.463 RESID 12 (A): N 123.025 123.025 129.814 -6.789 RESID 12 (A): HA 4.580 4.580 4.743 -0.163 RESID 12 (A): CA 49.543 49.543 50.943 -1.400 RESID 12 (A): CB 21.782 21.782 20.220 1.562 RESID 12 (A): H 8.861 8.861 8.070 0.791 RESID 13 (V): N 121.395 121.395 123.582 -2.187 RESID 13 (V): HA 4.551 4.551 4.121 0.430 RESID 13 (V): CA 61.283 61.283 61.250 0.033 RESID 13 (V): CB 31.694 31.694 32.539 -0.845 RESID 13 (V): H 8.585 8.585 8.546 0.039 RESID 14 (G): N 117.546 117.546 116.633 0.913 RESID 14 (G): CA 43.384 43.384 45.615 -2.231 RESID 14 (G): H 8.789 8.789 7.937 0.852 RESID 15 (R): N 120.075 120.075 120.893 -0.818 RESID 15 (R): HA 5.110 5.110 4.739 0.371 RESID 15 (R): CA 53.893 53.893 55.346 -1.452 RESID 15 (R): CB 32.756 32.756 32.596 0.160 RESID 15 (R): H 8.299 8.299 8.321 -0.022 RESID 16 (D): N 123.872 123.872 121.368 2.504 RESID 16 (D): HA 4.745 4.745 4.725 0.020 RESID 16 (D): CA 51.371 51.371 52.809 -1.438 RESID 16 (D): CB 40.752 40.752 41.523 -0.771 RESID 16 (D): H 8.619 8.619 8.411 0.208 RESID 17 (S): N 114.309 114.309 113.464 0.845 RESID 17 (S): HA 4.196 4.196 4.175 0.021 RESID 17 (S): CA 59.950 59.950 60.666 -0.716 RESID 17 (S): CB 61.825 61.825 63.435 -1.610 RESID 17 (S): H 8.624 8.624 8.388 0.236 RESID 18 (S): N 117.903 117.903 115.091 2.812 RESID 18 (S): HA 4.597 4.597 4.386 0.211 RESID 18 (S): CA 57.732 57.732 58.587 -0.855 RESID 18 (S): CB 63.470 63.470 64.528 -1.058 RESID 18 (S): H 8.385 8.385 7.865 0.520 RESID 19 (G): N 109.883 109.883 111.833 -1.950 RESID 19 (G): CA 44.171 44.171 44.905 -0.734 RESID 19 (G): H 8.214 8.214 8.627 -0.413 RESID 20 (C): N 122.167 122.167 121.476 0.691 RESID 20 (C): HA 4.488 4.488 4.594 -0.106 RESID 20 (C): CA 58.037 58.037 57.788 0.249 RESID 20 (C): CB 26.685 26.685 29.324 -2.639 RESID 20 (C): H 8.286 8.286 8.308 -0.022 RESID 21 (T): N 119.387 119.387 114.993 4.394 RESID 21 (T): HA 4.764 4.764 4.117 0.647 RESID 21 (T): CA 61.953 61.953 63.717 -1.764 RESID 21 (T): CB 68.795 68.795 67.573 1.222 RESID 21 (T): H 8.626 8.626 8.034 0.592 RESID 22 (T): N 116.611 116.611 115.584 1.027 RESID 22 (T): HA 4.513 4.513 4.687 -0.174 RESID 22 (T): CA 58.918 58.918 60.631 -1.713 RESID 22 (T): CB 71.128 71.128 70.789 0.339 RESID 22 (T): H 8.343 8.343 7.716 0.627 RESID 23 (L): N 122.893 122.893 125.293 -2.400 RESID 23 (L): HA 4.932 4.932 5.166 -0.234 RESID 23 (L): CA 52.487 52.487 53.990 -1.503 RESID 23 (L): CB 42.265 42.265 44.479 -2.214 RESID 23 (L): H 9.157 9.157 8.764 0.393 RESID 24 (S): N 116.771 116.771 114.355 2.416 RESID 24 (S): HA 5.173 5.173 4.815 0.358 RESID 24 (S): CA 55.247 55.247 56.748 -1.501 RESID 24 (S): CB 64.841 64.841 64.835 0.006 RESID 24 (S): H 8.656 8.656 7.972 0.684 RESID 25 (I): N 122.747 122.747 126.163 -3.416 RESID 25 (I): HA 4.031 4.031 4.525 -0.494 RESID 25 (I): CA 61.270 61.270 61.062 0.208 RESID 25 (I): CB 34.649 34.649 37.617 -2.968 RESID 25 (I): H 9.023 9.023 8.994 0.029 RESID 26 (Q): N 129.779 129.779 126.326 3.453 RESID 26 (Q): HA 4.429 4.429 4.356 0.073 RESID 26 (Q): CA 54.587 54.587 57.711 -3.124 RESID 26 (Q): CB 30.276 30.276 29.334 0.942 RESID 26 (Q): H 9.093 9.093 8.592 0.501 RESID 27 (E): N 118.722 118.722 117.156 1.566 RESID 27 (E): CA 54.964 54.964 54.859 0.105 RESID 27 (E): CB 33.022 33.022 33.558 -0.536 RESID 27 (E): H 7.479 7.479 8.000 -0.521 RESID 28 (V): HA 4.443 4.443 4.662 -0.219 RESID 28 (V): CA 61.155 61.155 60.213 0.942 RESID 28 (V): CB 33.680 33.680 31.386 2.295 RESID 29 (T): N 124.459 124.459 117.072 7.387 RESID 29 (T): HA 4.183 4.183 4.379 -0.196 RESID 29 (T): CA 62.474 62.474 61.909 0.565 RESID 29 (T): CB 68.811 68.811 68.663 0.148 RESID 29 (T): H 8.009 8.009 8.331 -0.322 RESID 30 (Q): N 130.053 130.053 119.276 10.777 RESID 30 (Q): HA 3.522 3.522 4.307 -0.785 RESID 30 (Q): CA 58.886 58.886 54.703 4.183 RESID 30 (Q): CB 27.305 27.305 27.229 0.076 RESID 30 (Q): H 9.321 9.321 7.863 1.458 RESID 31 (T): N 111.234 111.234 109.015 2.219 RESID 31 (T): HA 5.509 5.509 4.425 1.084 RESID 31 (T): CA 58.798 58.798 60.989 -2.191 RESID 31 (T): CB 71.374 71.374 69.453 1.921 RESID 31 (T): H 7.630 7.630 7.098 0.532 RESID 32 (Y): N 121.998 121.998 116.052 5.946 RESID 32 (Y): HA 4.803 4.803 5.138 -0.335 RESID 32 (Y): CA 54.799 54.799 56.171 -1.372 RESID 32 (Y): CB 39.718 39.718 39.804 -0.086 RESID 32 (Y): H 9.359 9.359 6.961 2.398 RESID 33 (T): N 114.039 114.039 115.168 -1.129 RESID 33 (T): HA 4.390 4.390 4.668 -0.278 RESID 33 (T): CA 59.896 59.896 60.162 -0.266 RESID 33 (T): CB 69.135 69.135 71.408 -2.273 RESID 33 (T): H 7.985 7.985 9.215 -1.230 RESID 34 (G): N 113.445 113.445 108.589 4.856 RESID 34 (G): CA 44.072 44.072 45.681 -1.609 RESID 34 (G): H 8.698 8.698 8.331 0.367 RESID 35 (S): N 113.837 113.837 116.424 -2.587 RESID 35 (S): HA 4.264 4.264 4.607 -0.343 RESID 35 (S): CA 57.651 57.651 57.071 0.580 RESID 35 (S): CB 63.056 63.056 63.271 -0.215 RESID 35 (S): H 8.039 8.039 7.774 0.265 RESID 36 (N): N 119.749 119.749 120.762 -1.013 RESID 36 (N): HA 4.584 4.584 4.492 0.092 RESID 36 (N): CA 52.781 52.781 54.015 -1.234 RESID 36 (N): CB 37.186 37.186 38.461 -1.275 RESID 36 (N): H 8.767 8.767 8.853 -0.086 RESID 37 (G): N 110.628 110.628 103.082 7.546 RESID 37 (G): CA 44.585 44.585 45.503 -0.918 RESID 37 (G): H 8.496 8.496 7.985 0.511 RESID 38 (G): N 108.654 108.654 109.034 -0.380 RESID 38 (G): CA 44.100 44.100 44.880 -0.780 RESID 38 (G): H 7.955 7.955 8.030 -0.075 RESID 39 (A): N 123.326 123.326 126.918 -3.592 RESID 39 (A): HA 4.211 4.211 4.375 -0.164 RESID 39 (A): CA 50.838 50.838 52.302 -1.464 RESID 39 (A): CB 18.729 18.729 20.159 -1.430 RESID 39 (A): H 8.028 8.028 8.514 -0.486 RESID 40 (D): N 119.573 119.573 118.210 1.363 RESID 40 (D): HA 4.387 4.387 4.523 -0.136 RESID 40 (D): CA 53.994 53.994 55.012 -1.018 RESID 40 (D): CB 39.627 39.627 38.989 0.638 RESID 40 (D): H 8.261 8.261 8.368 -0.107 RESID 41 (L): N 123.899 123.899 122.890 1.009 RESID 41 (L): HA 4.442 4.442 4.371 0.071 RESID 41 (L): CA 52.221 52.221 54.736 -2.515 RESID 41 (L): CB 43.009 43.009 42.551 0.458 RESID 41 (L): H 8.663 8.663 8.300 0.363 RESID 42 (M): N 119.684 119.684 116.579 3.105 RESID 42 (M): HA 4.730 4.730 4.083 0.647 RESID 42 (M): CA 54.695 54.695 55.955 -1.260 RESID 42 (M): CB 32.194 32.194 30.695 1.499 RESID 42 (M): H 8.553 8.553 7.839 0.714 RESID 43 (G): N 113.052 113.052 109.117 3.935 RESID 43 (G): CA 43.378 43.378 46.395 -3.017 RESID 43 (G): H 8.618 8.618 8.588 0.030 RESID 44 (P): HA 4.720 4.720 4.476 0.244 RESID 44 (P): CA 61.231 61.231 64.126 -2.896 RESID 44 (P): CB 31.953 31.953 31.151 0.802 RESID 45 (A): N 120.693 120.693 122.684 -1.991 RESID 45 (A): HA 3.984 3.984 4.141 -0.157 RESID 45 (A): CA 53.804 53.804 54.891 -1.087 RESID 45 (A): CB 17.967 17.967 18.025 -0.058 RESID 45 (A): H 7.524 7.524 7.786 -0.262 RESID 46 (F): N 122.306 122.306 119.149 3.157 RESID 46 (F): HA 3.962 3.962 4.169 -0.207 RESID 46 (F): CA 60.326 60.326 60.534 -0.208 RESID 46 (F): CB 38.620 38.620 39.288 -0.668 RESID 46 (F): H 8.603 8.603 7.890 0.713 RESID 47 (A): N 123.253 123.253 121.020 2.233 RESID 47 (A): HA 4.088 4.088 4.182 -0.094 RESID 47 (A): CA 53.951 53.951 54.142 -0.191 RESID 47 (A): CB 17.647 17.647 18.442 -0.795 RESID 47 (A): H 9.199 9.199 7.820 1.379 RESID 48 (A): N 117.571 117.571 119.298 -1.727 RESID 48 (A): HA 4.303 4.303 4.349 -0.046 RESID 48 (A): CA 51.687 51.687 51.581 0.106 RESID 48 (A): CB 18.772 18.772 19.998 -1.226 RESID 48 (A): H 7.262 7.262 7.409 -0.147 RESID 49 (G): N 103.229 103.229 107.688 -4.459 RESID 49 (G): CA 43.619 43.619 44.749 -1.130 RESID 49 (G): H 7.461 7.461 7.775 -0.314 RESID 50 (L): N 120.470 120.470 121.833 -1.363 RESID 50 (L): HA 3.518 3.518 4.103 -0.585 RESID 50 (L): CA 54.412 54.412 55.217 -0.805 RESID 50 (L): CB 40.955 40.955 40.487 0.468 RESID 50 (L): H 7.224 7.224 7.986 -0.762 RESID 51 (R): N 119.645 119.645 123.364 -3.719 RESID 51 (R): CA 52.491 52.491 53.529 -1.038 RESID 51 (R): CB 33.816 33.816 35.007 -1.191 RESID 51 (R): H 8.678 8.678 8.290 0.388 RESID 52 (V): N 119.995 119.995 118.655 1.340 RESID 52 (V): HA 3.223 3.223 3.955 -0.732 RESID 52 (V): CA 64.218 64.218 62.601 1.617 RESID 52 (V): CB 30.149 30.149 30.786 -0.637 RESID 52 (V): H 8.482 8.482 8.233 0.249 RESID 53 (G): N 117.052 117.052 115.529 1.523 RESID 53 (G): CA 43.425 43.425 44.887 -1.462 RESID 53 (G): H 9.122 9.122 9.051 0.071 RESID 54 (D): N 124.203 124.203 121.789 2.414 RESID 54 (D): HA 4.833 4.833 5.231 -0.398 RESID 54 (D): CA 54.734 54.734 53.984 0.750 RESID 54 (D): CB 40.279 40.279 42.084 -1.805 RESID 54 (D): H 7.848 7.848 7.734 0.114 RESID 55 (Q): N 121.703 121.703 122.081 -0.378 RESID 55 (Q): HA 4.867 4.867 4.598 0.269 RESID 55 (Q): CA 53.526 53.526 55.447 -1.921 RESID 55 (Q): CB 29.032 29.032 30.604 -1.572 RESID 55 (Q): H 9.158 9.158 8.517 0.641 RESID 56 (L): N 124.733 124.733 125.874 -1.141 RESID 56 (L): HA 4.187 4.187 4.658 -0.471 RESID 56 (L): CA 55.195 55.195 53.430 1.765 RESID 56 (L): CB 42.013 42.013 43.185 -1.173 RESID 56 (L): H 8.770 8.770 7.926 0.844 RESID 57 (V): N 123.383 123.383 120.676 2.707 RESID 57 (V): HA 4.308 4.308 4.377 -0.069 RESID 57 (V): CA 63.143 63.143 61.952 1.191 RESID 57 (V): CB 32.635 32.635 32.814 -0.179 RESID 57 (V): H 8.889 8.889 8.180 0.709 RESID 58 (R): N 118.094 118.094 118.203 -0.109 RESID 58 (R): HA 5.338 5.338 3.976 1.362 RESID 58 (R): CA 54.212 54.212 59.111 -4.899 RESID 58 (R): CB 34.613 34.613 29.488 5.125 RESID 58 (R): H 8.531 8.531 8.269 0.262 RESID 59 (F): N 123.332 123.332 119.881 3.451 RESID 59 (F): HA 4.935 4.935 4.786 0.149 RESID 59 (F): CA 56.856 56.856 56.211 0.645 RESID 59 (F): CB 42.971 42.971 40.679 2.292 RESID 59 (F): H 9.295 9.295 8.285 1.010 RESID 60 (A): N 127.537 127.537 127.924 -0.387 RESID 60 (A): HA 3.587 3.587 3.826 -0.239 RESID 60 (A): CA 52.374 52.374 51.393 0.981 RESID 60 (A): CB 15.473 15.473 16.650 -1.177 RESID 60 (A): H 8.356 8.356 7.803 0.553 RESID 61 (G): N 103.058 103.058 105.788 -2.730 RESID 61 (G): CA 43.787 43.787 44.843 -1.056 RESID 61 (G): H 9.178 9.178 7.627 1.551 RESID 62 (Y): N 120.218 120.218 118.743 1.475 RESID 62 (Y): HA 4.630 4.630 4.141 0.489 RESID 62 (Y): CA 56.577 56.577 58.526 -1.949 RESID 62 (Y): CB 38.892 38.892 35.211 3.681 RESID 62 (Y): H 7.888 7.888 7.325 0.563 RESID 63 (T): N 120.933 120.933 112.057 8.876 RESID 63 (T): HA 4.479 4.479 4.821 -0.342 RESID 63 (T): CA 62.851 62.851 61.690 1.161 RESID 63 (T): CB 67.848 67.848 70.959 -3.111 RESID 63 (T): H 9.108 9.108 8.156 0.952 RESID 64 (V): N 121.039 121.039 125.213 -4.174 RESID 64 (V): HA 4.599 4.599 4.613 -0.014 RESID 64 (V): CA 58.867 58.867 59.474 -0.607 RESID 64 (V): CB 33.004 33.004 35.091 -2.087 RESID 64 (V): H 7.782 7.782 8.440 -0.658 RESID 65 (T): N 114.373 114.373 118.216 -3.843 RESID 65 (T): HA 4.452 4.452 4.400 0.052 RESID 65 (T): CA 60.536 60.536 63.015 -2.479 RESID 65 (T): CB 69.037 69.037 69.212 -0.175 RESID 65 (T): H 9.053 9.053 8.324 0.729 RESID 66 (E): N 115.766 115.766 119.253 -3.487 RESID 66 (E): HA 4.563 4.563 4.562 0.001 RESID 66 (E): CA 53.387 53.387 55.643 -2.256 RESID 66 (E): CB 31.565 31.565 30.929 0.636 RESID 66 (E): H 7.345 7.345 7.718 -0.373 RESID 67 (L): N 124.674 124.674 118.476 6.198 RESID 67 (L): HA 3.934 3.934 4.633 -0.699 RESID 67 (L): CA 57.535 57.535 57.690 -0.155 RESID 67 (L): CB 41.053 41.053 40.886 0.167 RESID 67 (L): H 8.906 8.906 8.519 0.387 RESID 68 (A): N 120.493 120.493 123.121 -2.628 RESID 68 (A): HA 4.136 4.136 3.973 0.163 RESID 68 (A): CA 54.674 54.674 55.331 -0.657 RESID 68 (A): CB 16.521 16.521 17.839 -1.318 RESID 68 (A): H 9.022 9.022 8.556 0.466 RESID 69 (A): N 119.695 119.695 121.571 -1.876 RESID 69 (A): HA 4.162 4.162 4.194 -0.032 RESID 69 (A): CA 54.020 54.020 54.868 -0.848 RESID 69 (A): CB 17.663 17.663 18.076 -0.413 RESID 69 (A): H 7.258 7.258 8.238 -0.980 RESID 70 (F): N 119.274 119.274 118.914 0.360 RESID 70 (F): HA 3.959 3.959 4.212 -0.253 RESID 70 (F): CA 60.960 60.960 60.520 0.440 RESID 70 (F): CB 38.432 38.432 39.384 -0.952 RESID 70 (F): H 7.769 7.769 7.904 -0.135 RESID 71 (N): N 117.363 117.363 117.817 -0.454 RESID 71 (N): HA 4.102 4.102 4.295 -0.193 RESID 71 (N): CA 54.697 54.697 56.116 -1.419 RESID 71 (N): CB 36.073 36.073 38.609 -2.536 RESID 71 (N): H 8.801 8.801 8.663 0.138 RESID 72 (T): N 119.746 119.746 117.713 2.033 RESID 72 (T): HA 4.220 4.220 4.002 0.218 RESID 72 (T): CA 65.927 65.927 67.598 -1.671 RESID 72 (T): CB 67.600 67.600 68.801 -1.201 RESID 72 (T): H 8.109 8.109 8.110 -0.001 RESID 73 (V): N 123.156 123.156 119.888 3.268 RESID 73 (V): HA 3.455 3.455 3.481 -0.026 RESID 73 (V): CA 66.156 66.156 66.249 -0.093 RESID 73 (V): CB 30.336 30.336 30.715 -0.379 RESID 73 (V): H 7.744 7.744 7.910 -0.166 RESID 74 (V): N 120.420 120.420 120.215 0.205 RESID 74 (V): HA 3.366 3.366 3.470 -0.104 RESID 74 (V): CA 65.598 65.598 66.216 -0.618 RESID 74 (V): CB 30.485 30.485 31.180 -0.695 RESID 74 (V): H 8.154 8.154 7.399 0.755 RESID 75 (A): N 120.206 120.206 121.847 -1.641 RESID 75 (A): HA 3.995 3.995 3.923 0.072 RESID 75 (A): CA 53.999 53.999 55.119 -1.120 RESID 75 (A): CB 16.964 16.964 18.269 -1.305 RESID 75 (A): H 7.788 7.788 7.940 -0.152 RESID 76 (R): N 114.701 114.701 115.911 -1.210 RESID 76 (R): HA 4.085 4.085 4.244 -0.159 RESID 76 (R): CA 56.982 56.982 57.713 -0.731 RESID 76 (R): CB 30.684 30.684 29.473 1.211 RESID 76 (R): H 7.705 7.705 8.022 -0.317 RESID 77 (H): N 112.695 112.695 115.704 -3.009 RESID 77 (H): HA 4.810 4.810 4.575 0.235 RESID 77 (H): CA 56.161 56.161 56.403 -0.242 RESID 77 (H): CB 31.033 31.033 30.586 0.447 RESID 77 (H): H 8.123 8.123 7.160 0.963 RESID 78 (V): N 119.219 119.219 118.517 0.702 RESID 78 (V): HA 3.893 3.893 3.661 0.232 RESID 78 (V): CA 63.565 63.565 63.225 0.340 RESID 78 (V): CB 29.128 29.128 30.207 -1.079 RESID 78 (V): H 8.034 8.034 7.931 0.103 RESID 79 (R): N 126.908 126.908 124.213 2.695 RESID 79 (R): CA 51.361 51.361 54.003 -2.642 RESID 79 (R): CB 30.191 30.191 31.776 -1.585 RESID 79 (R): H 7.023 7.023 8.120 -1.097 RESID 80 (P): HA 4.025 4.025 4.462 -0.437 RESID 80 (P): CA 63.570 63.570 64.175 -0.605 RESID 80 (P): CB 31.212 31.212 32.084 -0.872 RESID 81 (S): N 115.039 115.039 111.945 3.094 RESID 81 (S): HA 4.047 4.047 4.500 -0.453 RESID 81 (S): CA 60.713 60.713 58.457 2.256 RESID 81 (S): H 8.210 8.210 7.738 0.472 RESID 82 (A): N 123.546 123.546 124.608 -1.062 RESID 82 (A): HA 4.346 4.346 4.748 -0.402 RESID 82 (A): CA 51.506 51.506 50.826 0.680 RESID 82 (A): CB 19.095 19.095 21.191 -2.096 RESID 82 (A): H 7.770 7.770 7.554 0.216 RESID 83 (S): N 116.753 116.753 118.936 -2.183 RESID 83 (S): HA 5.129 5.129 5.508 -0.379 RESID 83 (S): CA 56.582 56.582 57.178 -0.597 RESID 83 (S): CB 62.554 62.554 63.797 -1.244 RESID 83 (S): H 8.524 8.524 8.477 0.047 RESID 84 (I): N 126.985 126.985 119.437 7.548 RESID 84 (I): CA 54.786 54.786 57.472 -2.686 RESID 84 (I): CB 38.424 38.424 38.686 -0.262 RESID 84 (I): H 9.599 9.599 8.121 1.478 RESID 85 (P): HA 4.945 4.945 4.510 0.435 RESID 85 (P): CA 61.554 61.554 62.828 -1.274 RESID 85 (P): CB 31.427 31.427 31.192 0.235 RESID 86 (V): N 123.811 123.811 125.994 -2.183 RESID 86 (V): HA 4.849 4.849 4.394 0.455 RESID 86 (V): CA 59.773 59.773 61.729 -1.956 RESID 86 (V): CB 34.644 34.644 34.127 0.517 RESID 86 (V): H 9.033 9.033 7.861 1.172 RESID 87 (V): N 127.839 127.839 127.415 0.424 RESID 87 (V): HA 4.972 4.972 4.159 0.813 RESID 87 (V): CA 60.693 60.693 62.264 -1.571 RESID 87 (V): CB 32.418 32.418 32.731 -0.313 RESID 87 (V): H 9.132 9.132 8.638 0.494 RESID 88 (F): N 127.301 127.301 128.590 -1.289 RESID 88 (F): HA 5.618 5.618 5.393 0.225 RESID 88 (F): CA 54.211 54.211 55.287 -1.076 RESID 88 (F): CB 41.002 41.002 42.864 -1.862 RESID 88 (F): H 9.248 9.248 8.083 1.165 RESID 89 (S): N 113.734 113.734 118.191 -4.457 RESID 89 (S): HA 5.336 5.336 4.683 0.653 RESID 89 (S): CA 54.452 54.452 56.035 -1.583 RESID 89 (S): CB 64.474 64.474 65.426 -0.952 RESID 89 (S): H 9.689 9.689 7.754 1.935 RESID 90 (R): N 128.114 128.114 124.252 3.862 RESID 90 (R): HA 4.747 4.747 4.351 0.396 RESID 90 (R): CA 54.122 54.122 54.617 -0.495 RESID 90 (R): CB 32.336 32.336 30.497 1.839 RESID 90 (R): H 8.561 8.561 7.851 0.710 RESID 91 (D): N 129.790 129.790 122.226 7.564 RESID 91 (D): HA 4.269 4.269 4.308 -0.039 RESID 91 (D): CA 54.501 54.501 54.955 -0.454 RESID 91 (D): CB 39.081 39.081 38.747 0.334 RESID 91 (D): H 9.461 9.461 9.166 0.295 RESID 92 (G): N 102.404 102.404 103.074 -0.670 RESID 92 (G): CA 44.305 44.305 45.298 -0.993 RESID 92 (G): H 8.391 8.391 8.205 0.186 RESID 93 (V): N 123.090 123.090 120.788 2.302 RESID 93 (V): HA 4.002 4.002 3.930 0.072 RESID 93 (V): CA 61.266 61.266 62.847 -1.581 RESID 93 (V): CB 31.818 31.818 32.710 -0.892 RESID 93 (V): H 7.682 7.682 7.469 0.213 RESID 94 (V): N 128.414 128.414 126.609 1.805 RESID 94 (V): HA 4.134 4.134 4.142 -0.008 RESID 94 (V): CA 62.340 62.340 62.250 0.090 RESID 94 (V): CB 30.116 30.116 32.332 -2.216 RESID 94 (V): H 8.400 8.400 8.129 0.271 RESID 95 (M): N 129.196 129.196 127.454 1.742 RESID 95 (M): HA 4.352 4.352 4.913 -0.561 RESID 95 (M): CA 53.674 53.674 54.546 -0.872 RESID 95 (M): CB 36.104 36.104 36.966 -0.862 RESID 95 (M): H 9.100 9.100 8.508 0.592 RESID 96 (S): N 111.540 111.540 115.853 -4.313 RESID 96 (S): HA 5.469 5.469 4.760 0.709 RESID 96 (S): CA 55.830 55.830 57.810 -1.980 RESID 96 (S): CB 65.471 65.471 64.311 1.160 RESID 96 (S): H 8.004 8.004 8.504 -0.500 RESID 97 (A): N 124.079 124.079 129.625 -5.546 RESID 97 (A): HA 4.788 4.788 4.735 0.053 RESID 97 (A): CA 50.399 50.399 51.669 -1.270 RESID 97 (A): CB 22.544 22.544 21.827 0.717 RESID 97 (A): H 9.145 9.145 8.265 0.880 RESID 98 (T): N 117.342 117.342 117.712 -0.370 RESID 98 (T): HA 4.823 4.823 4.609 0.214 RESID 98 (T): CA 61.053 61.053 61.798 -0.745 RESID 98 (T): CB 69.913 69.913 69.304 0.609 RESID 98 (T): H 8.754 8.754 8.327 0.427 RESID 99 (I): N 125.689 125.689 128.522 -2.833 RESID 99 (I): HA 4.111 4.111 4.241 -0.130 RESID 99 (I): CA 59.369 59.369 61.083 -1.714 RESID 99 (I): CB 39.691 39.691 37.803 1.888 RESID 99 (I): H 8.868 8.868 8.080 0.788 RESID 100 (V): N 129.871 129.871 125.022 4.849 RESID 100 (V): HA 4.666 4.666 4.401 0.265 RESID 100 (V): CA 60.867 60.867 61.227 -0.360 RESID 100 (V): CB 29.610 29.610 31.325 -1.715 RESID 100 (V): H 8.818 8.818 8.454 0.364 RESID 101 (V): N 128.299 128.299 128.211 0.088 RESID 101 (V): HA 3.369 3.369 4.225 -0.856 RESID 101 (V): CA 64.327 64.327 62.018 2.309 RESID 101 (V): CB 30.974 30.974 32.047 -1.073 RESID 101 (V): H 8.795 8.795 7.726 1.069 RESID 102 (G): N 115.466 115.466 115.484 -0.018 RESID 102 (G): CA 43.680 43.680 44.148 -0.468 RESID 102 (G): H 8.393 8.393 8.409 -0.016 RESID 103 (E): N 119.459 119.459 125.236 -5.777 RESID 103 (E): HA 4.955 4.955 4.543 0.412 RESID 103 (E): CA 54.746 54.746 53.849 0.897 RESID 103 (E): CB 32.201 32.201 31.329 0.872 RESID 103 (E): H 8.386 8.386 7.923 0.463 RESID 104 (L): N 123.881 123.881 119.508 4.373 RESID 104 (L): HA 4.700 4.700 4.088 0.612 RESID 104 (L): CA 52.567 52.567 55.906 -3.339 RESID 104 (L): CB 44.058 44.058 39.635 4.423 RESID 104 (L): H 8.735 8.735 8.690 0.045 N HA C CA CB H RESID 3 (T): -2.941 0.294 ----- -2.175 0.258 0.072 RESID 4 (R): -2.909 ----- ----- ----- ----- 0.194 RESID 5 (P): ----- -0.290 ----- 2.529 -1.084 ----- RESID 6 (Y): 2.248 0.105 ----- -1.783 2.004 -0.850 RESID 7 (L): 1.403 ----- ----- ----- 1.000 -0.152 RESID 8 (G): ----- ----- ----- 0.404 ----- ----- RESID 9 (F): -0.638 -0.162 ----- 1.348 -1.011 -0.688 RESID 10 (R): -2.246 0.126 ----- -1.299 0.863 -0.265 RESID 11 (V): 1.503 -0.142 ----- -1.522 -1.097 0.463 RESID 12 (A): -6.789 -0.163 ----- -1.400 1.562 0.791 RESID 13 (V): -2.187 0.430 ----- 0.033 -0.845 0.039 RESID 14 (G): 0.913 ----- ----- -2.231 ----- 0.852 RESID 15 (R): -0.818 0.371 ----- -1.452 0.160 -0.022 RESID 16 (D): 2.504 0.020 ----- -1.438 -0.771 0.208 RESID 17 (S): 0.845 0.021 ----- -0.716 -1.610 0.236 RESID 18 (S): 2.812 0.211 ----- -0.855 -1.058 0.520 RESID 19 (G): -1.950 ----- ----- -0.734 ----- -0.413 RESID 20 (C): 0.691 -0.106 ----- 0.249 -2.639 -0.022 RESID 21 (T): 4.394 0.647 ----- -1.764 1.222 0.592 RESID 22 (T): 1.027 -0.174 ----- -1.713 0.339 0.627 RESID 23 (L): -2.400 -0.234 ----- -1.503 -2.214 0.393 RESID 24 (S): 2.416 0.358 ----- -1.501 0.006 0.684 RESID 25 (I): -3.416 -0.494 ----- 0.208 -2.968 0.029 RESID 26 (Q): 3.453 0.073 ----- -3.124 0.942 0.501 RESID 27 (E): 1.566 ----- ----- 0.105 -0.536 -0.521 RESID 28 (V): ----- -0.219 ----- 0.942 2.295 ----- RESID 29 (T): 7.387 -0.196 ----- 0.565 0.148 -0.322 RESID 30 (Q): 10.777 -0.785 ----- 4.183 0.076 1.458 RESID 31 (T): 2.219 1.084 ----- -2.191 1.921 0.532 RESID 32 (Y): 5.946 -0.335 ----- -1.372 -0.086 2.398 RESID 33 (T): -1.129 -0.278 ----- -0.266 -2.273 -1.230 RESID 34 (G): 4.856 ----- ----- -1.609 ----- 0.367 RESID 35 (S): -2.587 -0.343 ----- 0.580 -0.215 0.265 RESID 36 (N): -1.013 0.092 ----- -1.234 -1.275 -0.086 RESID 37 (G): 7.546 ----- ----- -0.918 ----- 0.511 RESID 38 (G): -0.380 ----- ----- -0.780 ----- -0.075 RESID 39 (A): -3.592 -0.164 ----- -1.464 -1.430 -0.486 RESID 40 (D): 1.363 -0.136 ----- -1.018 0.638 -0.107 RESID 41 (L): 1.009 0.071 ----- -2.515 0.458 0.363 RESID 42 (M): 3.105 0.647 ----- -1.260 1.499 0.714 RESID 43 (G): 3.935 ----- ----- -3.017 ----- 0.030 RESID 44 (P): ----- 0.244 ----- -2.896 0.802 ----- RESID 45 (A): -1.991 -0.157 ----- -1.087 -0.058 -0.262 RESID 46 (F): 3.157 -0.207 ----- -0.208 -0.668 0.713 RESID 47 (A): 2.233 -0.094 ----- -0.191 -0.795 1.379 RESID 48 (A): -1.727 -0.046 ----- 0.106 -1.226 -0.147 RESID 49 (G): -4.459 ----- ----- -1.130 ----- -0.314 RESID 50 (L): -1.363 -0.585 ----- -0.805 0.468 -0.762 RESID 51 (R): -3.719 ----- ----- -1.038 -1.191 0.388 RESID 52 (V): 1.340 -0.732 ----- 1.617 -0.637 0.249 RESID 53 (G): 1.523 ----- ----- -1.462 ----- 0.071 RESID 54 (D): 2.414 -0.398 ----- 0.750 -1.805 0.114 RESID 55 (Q): -0.378 0.269 ----- -1.921 -1.572 0.641 RESID 56 (L): -1.141 -0.471 ----- 1.765 -1.173 0.844 RESID 57 (V): 2.707 -0.069 ----- 1.191 -0.179 0.709 RESID 58 (R): -0.109 1.362 ----- -4.899 5.125 0.262 RESID 59 (F): 3.451 0.149 ----- 0.645 2.292 1.010 RESID 60 (A): -0.387 -0.239 ----- 0.981 -1.177 0.553 RESID 61 (G): -2.730 ----- ----- -1.056 ----- 1.551 RESID 62 (Y): 1.475 0.489 ----- -1.949 3.681 0.563 RESID 63 (T): 8.876 -0.342 ----- 1.161 -3.111 0.952 RESID 64 (V): -4.174 -0.014 ----- -0.607 -2.087 -0.658 RESID 65 (T): -3.843 0.052 ----- -2.479 -0.175 0.729 RESID 66 (E): -3.487 0.001 ----- -2.256 0.636 -0.373 RESID 67 (L): 6.198 -0.699 ----- -0.155 0.167 0.387 RESID 68 (A): -2.628 0.163 ----- -0.657 -1.318 0.466 RESID 69 (A): -1.876 -0.032 ----- -0.848 -0.413 -0.980 RESID 70 (F): 0.360 -0.253 ----- 0.440 -0.952 -0.135 RESID 71 (N): -0.454 -0.193 ----- -1.419 -2.536 0.138 RESID 72 (T): 2.033 0.218 ----- -1.671 -1.201 -0.001 RESID 73 (V): 3.268 -0.026 ----- -0.093 -0.379 -0.166 RESID 74 (V): 0.205 -0.104 ----- -0.618 -0.695 0.755 RESID 75 (A): -1.641 0.072 ----- -1.120 -1.305 -0.152 RESID 76 (R): -1.210 -0.159 ----- -0.731 1.211 -0.317 RESID 77 (H): -3.009 0.235 ----- -0.242 0.447 0.963 RESID 78 (V): 0.702 0.232 ----- 0.340 -1.079 0.103 RESID 79 (R): 2.695 ----- ----- -2.642 -1.585 -1.097 RESID 80 (P): ----- -0.437 ----- -0.605 -0.872 ----- RESID 81 (S): 3.094 -0.453 ----- 2.256 ----- 0.472 RESID 82 (A): -1.062 -0.402 ----- 0.680 -2.096 0.216 RESID 83 (S): -2.183 -0.379 ----- -0.597 -1.244 0.047 RESID 84 (I): 7.548 ----- ----- -2.686 -0.262 1.478 RESID 85 (P): ----- 0.435 ----- -1.274 0.235 ----- RESID 86 (V): -2.183 0.455 ----- -1.956 0.517 1.172 RESID 87 (V): 0.424 0.813 ----- -1.571 -0.313 0.494 RESID 88 (F): -1.289 0.225 ----- -1.076 -1.862 1.165 RESID 89 (S): -4.457 0.653 ----- -1.583 -0.952 1.935 RESID 90 (R): 3.862 0.396 ----- -0.495 1.839 0.710 RESID 91 (D): 7.564 -0.039 ----- -0.454 0.334 0.295 RESID 92 (G): -0.670 ----- ----- -0.993 ----- 0.186 RESID 93 (V): 2.302 0.072 ----- -1.581 -0.892 0.213 RESID 94 (V): 1.805 -0.008 ----- 0.090 -2.216 0.271 RESID 95 (M): 1.742 -0.561 ----- -0.872 -0.862 0.592 RESID 96 (S): -4.313 0.709 ----- -1.980 1.160 -0.500 RESID 97 (A): -5.546 0.053 ----- -1.270 0.717 0.880 RESID 98 (T): -0.370 0.214 ----- -0.745 0.609 0.427 RESID 99 (I): -2.833 -0.130 ----- -1.714 1.888 0.788 RESID 100 (V): 4.849 0.265 ----- -0.360 -1.715 0.364 RESID 101 (V): 0.088 -0.856 ----- 2.309 -1.073 1.069 RESID 102 (G): -0.018 ----- ----- -0.468 ----- -0.016 RESID 103 (E): -5.777 0.412 ----- 0.897 0.872 0.463 RESID 104 (L): 4.373 0.612 ----- -3.339 4.423 0.045 DATA CS_STAT_INFO N RMS: 3.412 ppm Count: 97 Average Difference: -0.517 +/- 3.390 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 107 Average Difference: -0.007 +/- 0.413 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: 1.563 ppm Count: 101 Average Difference: 0.758 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.520 ppm Count: 89 Average Difference: 0.237 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 97 Average Difference: -0.298 +/- 0.621 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 121.963 0.648 RESID 2 (L): HA 4.392 4.392 4.678 -0.286 RESID 2 (L): CA 54.332 54.332 55.818 -1.486 RESID 2 (L): CB 41.317 41.317 42.337 -1.020 RESID 2 (L): H 8.535 8.535 8.715 -0.180 RESID 3 (T): N 112.475 112.475 117.752 -5.277 RESID 3 (T): HA 4.777 4.777 4.684 0.093 RESID 3 (T): CA 59.259 59.259 61.607 -2.348 RESID 3 (T): CB 70.185 70.185 69.852 0.333 RESID 3 (T): H 7.903 7.903 8.231 -0.328 RESID 4 (R): N 120.183 120.183 121.528 -1.345 RESID 4 (R): H 8.809 8.809 8.404 0.405 RESID 5 (P): HA 4.372 4.372 4.482 -0.110 RESID 5 (P): CA 65.017 65.017 63.143 1.874 RESID 5 (P): CB 31.588 31.588 30.567 1.020 RESID 6 (Y): N 120.727 120.727 124.376 -3.649 RESID 6 (Y): HA 4.634 4.634 4.668 -0.034 RESID 6 (Y): CA 56.076 56.076 57.249 -1.173 RESID 6 (Y): CB 41.054 41.054 41.402 -0.348 RESID 6 (Y): H 7.530 7.530 7.900 -0.370 RESID 7 (L): N 126.575 126.575 124.499 2.076 RESID 7 (L): CB 42.407 42.407 42.784 -0.377 RESID 7 (L): H 8.500 8.500 8.213 0.287 RESID 8 (G): CA 45.707 45.707 45.333 0.374 RESID 9 (F): N 114.612 114.612 116.376 -1.764 RESID 9 (F): HA 5.358 5.358 4.982 0.376 RESID 9 (F): CA 55.262 55.262 55.482 -0.220 RESID 9 (F): CB 39.454 39.454 40.409 -0.955 RESID 9 (F): H 7.102 7.102 7.582 -0.480 RESID 10 (R): N 117.800 117.800 120.341 -2.541 RESID 10 (R): HA 4.671 4.671 4.589 0.082 RESID 10 (R): CA 53.399 53.399 55.172 -1.773 RESID 10 (R): CB 33.815 33.815 32.665 1.150 RESID 10 (R): H 8.206 8.206 8.563 -0.357 RESID 11 (V): N 117.216 117.216 122.740 -5.524 RESID 11 (V): HA 5.167 5.167 4.779 0.388 RESID 11 (V): CA 58.190 58.190 60.704 -2.514 RESID 11 (V): CB 33.875 33.875 35.112 -1.237 RESID 11 (V): H 8.601 8.601 8.448 0.153 RESID 12 (A): N 123.025 123.025 133.073 -10.048 RESID 12 (A): HA 4.580 4.580 4.806 -0.226 RESID 12 (A): CA 49.543 49.543 50.736 -1.193 RESID 12 (A): CB 21.782 21.782 20.659 1.123 RESID 12 (A): H 8.861 8.861 8.151 0.710 RESID 13 (V): N 121.395 121.395 125.701 -4.306 RESID 13 (V): HA 4.551 4.551 4.558 -0.007 RESID 13 (V): CA 61.283 61.283 60.926 0.357 RESID 13 (V): CB 31.694 31.694 32.037 -0.343 RESID 13 (V): H 8.585 8.585 8.620 -0.035 RESID 14 (G): N 117.546 117.546 117.627 -0.081 RESID 14 (G): CA 43.384 43.384 45.406 -2.022 RESID 14 (G): H 8.789 8.789 8.514 0.275 RESID 15 (R): N 120.075 120.075 120.185 -0.110 RESID 15 (R): HA 5.110 5.110 4.638 0.472 RESID 15 (R): CA 53.893 53.893 55.395 -1.502 RESID 15 (R): CB 32.756 32.756 32.720 0.036 RESID 15 (R): H 8.299 8.299 8.346 -0.047 RESID 16 (D): N 123.872 123.872 121.777 2.095 RESID 16 (D): HA 4.745 4.745 4.740 0.005 RESID 16 (D): CA 51.371 51.371 52.871 -1.500 RESID 16 (D): CB 40.752 40.752 41.594 -0.843 RESID 16 (D): H 8.619 8.619 8.345 0.274 RESID 17 (S): N 114.309 114.309 113.543 0.766 RESID 17 (S): HA 4.196 4.196 4.243 -0.047 RESID 17 (S): CA 59.950 59.950 60.511 -0.561 RESID 17 (S): CB 61.825 61.825 63.257 -1.432 RESID 17 (S): H 8.624 8.624 8.413 0.211 RESID 18 (S): N 117.903 117.903 115.268 2.635 RESID 18 (S): HA 4.597 4.597 4.419 0.178 RESID 18 (S): CA 57.732 57.732 58.708 -0.976 RESID 18 (S): CB 63.470 63.470 64.797 -1.327 RESID 18 (S): H 8.385 8.385 8.013 0.372 RESID 19 (G): N 109.883 109.883 111.960 -2.077 RESID 19 (G): CA 44.171 44.171 45.221 -1.050 RESID 19 (G): H 8.214 8.214 8.367 -0.153 RESID 20 (C): N 122.167 122.167 119.763 2.404 RESID 20 (C): HA 4.488 4.488 4.463 0.025 RESID 20 (C): CA 58.037 58.037 57.725 0.312 RESID 20 (C): CB 26.685 26.685 28.737 -2.052 RESID 20 (C): H 8.286 8.286 8.249 0.037 RESID 21 (T): N 119.387 119.387 114.693 4.694 RESID 21 (T): HA 4.764 4.764 4.235 0.529 RESID 21 (T): CA 61.953 61.953 63.395 -1.442 RESID 21 (T): CB 68.795 68.795 68.637 0.158 RESID 21 (T): H 8.626 8.626 7.894 0.732 RESID 22 (T): N 116.611 116.611 115.428 1.183 RESID 22 (T): HA 4.513 4.513 4.766 -0.253 RESID 22 (T): CA 58.918 58.918 59.824 -0.906 RESID 22 (T): CB 71.128 71.128 72.118 -0.990 RESID 22 (T): H 8.343 8.343 8.479 -0.136 RESID 23 (L): N 122.893 122.893 123.676 -0.783 RESID 23 (L): HA 4.932 4.932 5.158 -0.226 RESID 23 (L): CA 52.487 52.487 53.923 -1.436 RESID 23 (L): CB 42.265 42.265 43.469 -1.204 RESID 23 (L): H 9.157 9.157 8.657 0.500 RESID 24 (S): N 116.771 116.771 119.311 -2.540 RESID 24 (S): HA 5.173 5.173 4.663 0.510 RESID 24 (S): CA 55.247 55.247 57.913 -2.666 RESID 24 (S): CB 64.841 64.841 64.053 0.788 RESID 24 (S): H 8.656 8.656 8.100 0.556 RESID 25 (I): N 122.747 122.747 126.774 -4.027 RESID 25 (I): HA 4.031 4.031 4.835 -0.804 RESID 25 (I): CA 61.270 61.270 58.542 2.728 RESID 25 (I): CB 34.649 34.649 36.551 -1.902 RESID 25 (I): H 9.023 9.023 8.950 0.073 RESID 26 (Q): N 129.779 129.779 126.742 3.037 RESID 26 (Q): HA 4.429 4.429 4.279 0.150 RESID 26 (Q): CA 54.587 54.587 57.895 -3.308 RESID 26 (Q): CB 30.276 30.276 29.038 1.238 RESID 26 (Q): H 9.093 9.093 8.768 0.325 RESID 27 (E): N 118.722 118.722 117.252 1.470 RESID 27 (E): CA 54.964 54.964 54.676 0.288 RESID 27 (E): CB 33.022 33.022 33.689 -0.667 RESID 27 (E): H 7.479 7.479 7.935 -0.456 RESID 28 (V): HA 4.443 4.443 4.474 -0.031 RESID 28 (V): CA 61.155 61.155 61.472 -0.317 RESID 28 (V): CB 33.680 33.680 31.242 2.438 RESID 29 (T): N 124.459 124.459 118.247 6.212 RESID 29 (T): HA 4.183 4.183 4.363 -0.180 RESID 29 (T): CA 62.474 62.474 62.158 0.316 RESID 29 (T): CB 68.811 68.811 68.914 -0.103 RESID 29 (T): H 8.009 8.009 8.426 -0.417 RESID 30 (Q): N 130.053 130.053 118.199 11.854 RESID 30 (Q): HA 3.522 3.522 4.034 -0.512 RESID 30 (Q): CA 58.886 58.886 57.749 1.137 RESID 30 (Q): CB 27.305 27.305 28.555 -1.250 RESID 30 (Q): H 9.321 9.321 8.337 0.984 RESID 31 (T): N 111.234 111.234 112.098 -0.864 RESID 31 (T): HA 5.509 5.509 3.961 1.548 RESID 31 (T): CA 58.798 58.798 61.854 -3.056 RESID 31 (T): CB 71.374 71.374 68.845 2.529 RESID 31 (T): H 7.630 7.630 7.498 0.132 RESID 32 (Y): N 121.998 121.998 122.563 -0.565 RESID 32 (Y): HA 4.803 4.803 4.705 0.098 RESID 32 (Y): CA 54.799 54.799 55.998 -1.199 RESID 32 (Y): CB 39.718 39.718 38.730 0.988 RESID 32 (Y): H 9.359 9.359 7.690 1.669 RESID 33 (T): N 114.039 114.039 113.168 0.871 RESID 33 (T): HA 4.390 4.390 4.563 -0.173 RESID 33 (T): CA 59.896 59.896 59.861 0.035 RESID 33 (T): CB 69.135 69.135 70.981 -1.846 RESID 33 (T): H 7.985 7.985 8.298 -0.313 RESID 34 (G): N 113.445 113.445 110.043 3.402 RESID 34 (G): CA 44.072 44.072 44.712 -0.640 RESID 34 (G): H 8.698 8.698 8.484 0.214 RESID 35 (S): N 113.837 113.837 115.948 -2.111 RESID 35 (S): HA 4.264 4.264 3.867 0.397 RESID 35 (S): CA 57.651 57.651 61.662 -4.011 RESID 35 (S): CB 63.056 63.056 62.221 0.835 RESID 35 (S): H 8.039 8.039 8.280 -0.241 RESID 36 (N): N 119.749 119.749 121.475 -1.726 RESID 36 (N): HA 4.584 4.584 4.534 0.050 RESID 36 (N): CA 52.781 52.781 55.388 -2.607 RESID 36 (N): CB 37.186 37.186 38.397 -1.211 RESID 36 (N): H 8.767 8.767 8.409 0.358 RESID 37 (G): N 110.628 110.628 106.715 3.913 RESID 37 (G): CA 44.585 44.585 45.655 -1.070 RESID 37 (G): H 8.496 8.496 7.707 0.788 RESID 38 (G): N 108.654 108.654 107.882 0.772 RESID 38 (G): CA 44.100 44.100 44.348 -0.248 RESID 38 (G): H 7.955 7.955 7.895 0.060 RESID 39 (A): N 123.326 123.326 125.133 -1.807 RESID 39 (A): HA 4.211 4.211 4.148 0.063 RESID 39 (A): CA 50.838 50.838 53.227 -2.389 RESID 39 (A): CB 18.729 18.729 19.201 -0.472 RESID 39 (A): H 8.028 8.028 8.571 -0.543 RESID 40 (D): N 119.573 119.573 125.467 -5.894 RESID 40 (D): HA 4.387 4.387 4.492 -0.105 RESID 40 (D): CA 53.994 53.994 55.159 -1.165 RESID 40 (D): CB 39.627 39.627 41.231 -1.605 RESID 40 (D): H 8.261 8.261 8.421 -0.160 RESID 41 (L): N 123.899 123.899 117.498 6.401 RESID 41 (L): HA 4.442 4.442 3.990 0.452 RESID 41 (L): CA 52.221 52.221 56.461 -4.240 RESID 41 (L): CB 43.009 43.009 40.995 2.014 RESID 41 (L): H 8.663 8.663 8.373 0.290 RESID 42 (M): N 119.684 119.684 116.437 3.247 RESID 42 (M): HA 4.730 4.730 4.386 0.344 RESID 42 (M): CA 54.695 54.695 55.592 -0.897 RESID 42 (M): CB 32.194 32.194 33.782 -1.588 RESID 42 (M): H 8.553 8.553 7.844 0.709 RESID 43 (G): N 113.052 113.052 110.596 2.456 RESID 43 (G): CA 43.378 43.378 46.641 -3.263 RESID 43 (G): H 8.618 8.618 8.054 0.564 RESID 44 (P): HA 4.720 4.720 4.517 0.203 RESID 44 (P): CA 61.231 61.231 64.430 -3.199 RESID 44 (P): CB 31.953 31.953 31.423 0.530 RESID 45 (A): N 120.693 120.693 120.932 -0.239 RESID 45 (A): HA 3.984 3.984 4.230 -0.246 RESID 45 (A): CA 53.804 53.804 52.624 1.179 RESID 45 (A): CB 17.967 17.967 18.921 -0.954 RESID 45 (A): H 7.524 7.524 7.399 0.125 RESID 46 (F): N 122.306 122.306 120.705 1.601 RESID 46 (F): HA 3.962 3.962 4.088 -0.126 RESID 46 (F): CA 60.326 60.326 60.524 -0.198 RESID 46 (F): CB 38.620 38.620 39.145 -0.525 RESID 46 (F): H 8.603 8.603 8.312 0.291 RESID 47 (A): N 123.253 123.253 120.958 2.295 RESID 47 (A): HA 4.088 4.088 4.046 0.042 RESID 47 (A): CA 53.951 53.951 54.251 -0.300 RESID 47 (A): CB 17.647 17.647 18.223 -0.576 RESID 47 (A): H 9.199 9.199 7.756 1.443 RESID 48 (A): N 117.571 117.571 118.990 -1.419 RESID 48 (A): HA 4.303 4.303 4.188 0.115 RESID 48 (A): CA 51.687 51.687 51.654 0.033 RESID 48 (A): CB 18.772 18.772 19.733 -0.961 RESID 48 (A): H 7.262 7.262 7.537 -0.275 RESID 49 (G): N 103.229 103.229 107.464 -4.235 RESID 49 (G): CA 43.619 43.619 44.751 -1.132 RESID 49 (G): H 7.461 7.461 7.847 -0.386 RESID 50 (L): N 120.470 120.470 121.712 -1.242 RESID 50 (L): HA 3.518 3.518 4.210 -0.692 RESID 50 (L): CA 54.412 54.412 55.289 -0.877 RESID 50 (L): CB 40.955 40.955 39.444 1.511 RESID 50 (L): H 7.224 7.224 7.417 -0.193 RESID 51 (R): N 119.645 119.645 124.002 -4.357 RESID 51 (R): CA 52.491 52.491 53.803 -1.312 RESID 51 (R): CB 33.816 33.816 34.459 -0.643 RESID 51 (R): H 8.678 8.678 7.890 0.788 RESID 52 (V): N 119.995 119.995 118.273 1.722 RESID 52 (V): HA 3.223 3.223 3.773 -0.550 RESID 52 (V): CA 64.218 64.218 64.152 0.066 RESID 52 (V): CB 30.149 30.149 30.513 -0.364 RESID 52 (V): H 8.482 8.482 8.274 0.208 RESID 53 (G): N 117.052 117.052 115.870 1.182 RESID 53 (G): CA 43.425 43.425 44.682 -1.257 RESID 53 (G): H 9.122 9.122 9.205 -0.083 RESID 54 (D): N 124.203 124.203 121.416 2.787 RESID 54 (D): HA 4.833 4.833 4.969 -0.136 RESID 54 (D): CA 54.734 54.734 53.476 1.258 RESID 54 (D): CB 40.279 40.279 42.272 -1.993 RESID 54 (D): H 7.848 7.848 7.898 -0.050 RESID 55 (Q): N 121.703 121.703 121.915 -0.212 RESID 55 (Q): HA 4.867 4.867 4.721 0.146 RESID 55 (Q): CA 53.526 53.526 55.844 -2.318 RESID 55 (Q): CB 29.032 29.032 30.266 -1.234 RESID 55 (Q): H 9.158 9.158 8.379 0.779 RESID 56 (L): N 124.733 124.733 125.912 -1.179 RESID 56 (L): HA 4.187 4.187 4.678 -0.491 RESID 56 (L): CA 55.195 55.195 54.600 0.595 RESID 56 (L): CB 42.013 42.013 43.606 -1.593 RESID 56 (L): H 8.770 8.770 8.027 0.743 RESID 57 (V): N 123.383 123.383 119.436 3.947 RESID 57 (V): HA 4.308 4.308 4.426 -0.118 RESID 57 (V): CA 63.143 63.143 62.659 0.484 RESID 57 (V): CB 32.635 32.635 33.127 -0.492 RESID 57 (V): H 8.889 8.889 8.145 0.744 RESID 58 (R): N 118.094 118.094 118.613 -0.519 RESID 58 (R): HA 5.338 5.338 3.930 1.408 RESID 58 (R): CA 54.212 54.212 57.650 -3.438 RESID 58 (R): CB 34.613 34.613 29.230 5.383 RESID 58 (R): H 8.531 8.531 7.547 0.984 RESID 59 (F): N 123.332 123.332 118.576 4.756 RESID 59 (F): HA 4.935 4.935 4.492 0.443 RESID 59 (F): CA 56.856 56.856 57.255 -0.399 RESID 59 (F): CB 42.971 42.971 40.965 2.006 RESID 59 (F): H 9.295 9.295 7.752 1.543 RESID 60 (A): N 127.537 127.537 130.408 -2.871 RESID 60 (A): HA 3.587 3.587 3.845 -0.258 RESID 60 (A): CA 52.374 52.374 53.753 -1.379 RESID 60 (A): CB 15.473 15.473 17.749 -2.276 RESID 60 (A): H 8.356 8.356 8.773 -0.417 RESID 61 (G): N 103.058 103.058 105.085 -2.027 RESID 61 (G): CA 43.787 43.787 44.790 -1.003 RESID 61 (G): H 9.178 9.178 7.840 1.338 RESID 62 (Y): N 120.218 120.218 112.018 8.200 RESID 62 (Y): HA 4.630 4.630 4.747 -0.117 RESID 62 (Y): CA 56.577 56.577 56.167 0.410 RESID 62 (Y): CB 38.892 38.892 37.786 1.106 RESID 62 (Y): H 7.888 7.888 7.359 0.529 RESID 63 (T): N 120.933 120.933 114.892 6.041 RESID 63 (T): HA 4.479 4.479 4.563 -0.084 RESID 63 (T): CA 62.851 62.851 61.958 0.893 RESID 63 (T): CB 67.848 67.848 70.608 -2.760 RESID 63 (T): H 9.108 9.108 7.784 1.324 RESID 64 (V): N 121.039 121.039 125.937 -4.898 RESID 64 (V): HA 4.599 4.599 4.434 0.165 RESID 64 (V): CA 58.867 58.867 60.489 -1.622 RESID 64 (V): CB 33.004 33.004 34.433 -1.429 RESID 64 (V): H 7.782 7.782 8.345 -0.563 RESID 65 (T): N 114.373 114.373 118.201 -3.828 RESID 65 (T): HA 4.452 4.452 4.225 0.227 RESID 65 (T): CA 60.536 60.536 63.374 -2.838 RESID 65 (T): CB 69.037 69.037 69.311 -0.274 RESID 65 (T): H 9.053 9.053 8.769 0.284 RESID 66 (E): N 115.766 115.766 119.364 -3.598 RESID 66 (E): HA 4.563 4.563 4.602 -0.039 RESID 66 (E): CA 53.387 53.387 55.519 -2.132 RESID 66 (E): CB 31.565 31.565 31.920 -0.355 RESID 66 (E): H 7.345 7.345 7.738 -0.393 RESID 67 (L): N 124.674 124.674 118.812 5.862 RESID 67 (L): HA 3.934 3.934 4.566 -0.632 RESID 67 (L): CA 57.535 57.535 57.840 -0.305 RESID 67 (L): CB 41.053 41.053 41.089 -0.036 RESID 67 (L): H 8.906 8.906 8.428 0.478 RESID 68 (A): N 120.493 120.493 122.424 -1.931 RESID 68 (A): HA 4.136 4.136 4.056 0.080 RESID 68 (A): CA 54.674 54.674 55.129 -0.455 RESID 68 (A): CB 16.521 16.521 17.591 -1.070 RESID 68 (A): H 9.022 9.022 8.496 0.526 RESID 69 (A): N 119.695 119.695 121.056 -1.361 RESID 69 (A): HA 4.162 4.162 4.161 0.001 RESID 69 (A): CA 54.020 54.020 54.938 -0.918 RESID 69 (A): CB 17.663 17.663 18.464 -0.801 RESID 69 (A): H 7.258 7.258 7.796 -0.538 RESID 70 (F): N 119.274 119.274 119.160 0.114 RESID 70 (F): HA 3.959 3.959 4.297 -0.338 RESID 70 (F): CA 60.960 60.960 60.160 0.800 RESID 70 (F): CB 38.432 38.432 39.253 -0.821 RESID 70 (F): H 7.769 7.769 7.543 0.226 RESID 71 (N): N 117.363 117.363 117.697 -0.334 RESID 71 (N): HA 4.102 4.102 4.131 -0.029 RESID 71 (N): CA 54.697 54.697 56.060 -1.363 RESID 71 (N): CB 36.073 36.073 38.423 -2.350 RESID 71 (N): H 8.801 8.801 8.534 0.267 RESID 72 (T): N 119.746 119.746 115.250 4.496 RESID 72 (T): HA 4.220 4.220 4.013 0.207 RESID 72 (T): CA 65.927 65.927 66.084 -0.157 RESID 72 (T): CB 67.600 67.600 68.263 -0.663 RESID 72 (T): H 8.109 8.109 8.341 -0.232 RESID 73 (V): N 123.156 123.156 122.181 0.975 RESID 73 (V): HA 3.455 3.455 3.412 0.043 RESID 73 (V): CA 66.156 66.156 66.474 -0.318 RESID 73 (V): CB 30.336 30.336 31.287 -0.951 RESID 73 (V): H 7.744 7.744 7.722 0.022 RESID 74 (V): N 120.420 120.420 119.161 1.259 RESID 74 (V): HA 3.366 3.366 3.338 0.028 RESID 74 (V): CA 65.598 65.598 66.678 -1.080 RESID 74 (V): CB 30.485 30.485 31.001 -0.516 RESID 74 (V): H 8.154 8.154 7.657 0.497 RESID 75 (A): N 120.206 120.206 121.270 -1.064 RESID 75 (A): HA 3.995 3.995 4.092 -0.097 RESID 75 (A): CA 53.999 53.999 54.365 -0.366 RESID 75 (A): CB 16.964 16.964 18.506 -1.542 RESID 75 (A): H 7.788 7.788 7.927 -0.139 RESID 76 (R): N 114.701 114.701 117.082 -2.381 RESID 76 (R): HA 4.085 4.085 4.102 -0.017 RESID 76 (R): CA 56.982 56.982 57.994 -1.012 RESID 76 (R): CB 30.684 30.684 30.052 0.632 RESID 76 (R): H 7.705 7.705 7.951 -0.246 RESID 77 (H): N 112.695 112.695 116.546 -3.851 RESID 77 (H): HA 4.810 4.810 4.509 0.301 RESID 77 (H): CA 56.161 56.161 56.613 -0.452 RESID 77 (H): CB 31.033 31.033 30.439 0.594 RESID 77 (H): H 8.123 8.123 7.633 0.490 RESID 78 (V): N 119.219 119.219 118.747 0.472 RESID 78 (V): HA 3.893 3.893 3.832 0.061 RESID 78 (V): CA 63.565 63.565 63.649 -0.084 RESID 78 (V): CB 29.128 29.128 30.514 -1.386 RESID 78 (V): H 8.034 8.034 7.905 0.129 RESID 79 (R): N 126.908 126.908 126.669 0.239 RESID 79 (R): CA 51.361 51.361 52.427 -1.066 RESID 79 (R): CB 30.191 30.191 33.176 -2.985 RESID 79 (R): H 7.023 7.023 8.252 -1.229 RESID 80 (P): HA 4.025 4.025 4.256 -0.231 RESID 80 (P): CA 63.570 63.570 63.199 0.371 RESID 80 (P): CB 31.212 31.212 31.305 -0.093 RESID 81 (S): N 115.039 115.039 116.726 -1.687 RESID 81 (S): HA 4.047 4.047 4.122 -0.075 RESID 81 (S): CA 60.713 60.713 59.456 1.258 RESID 81 (S): H 8.210 8.210 8.289 -0.079 RESID 82 (A): N 123.546 123.546 126.433 -2.887 RESID 82 (A): HA 4.346 4.346 4.787 -0.441 RESID 82 (A): CA 51.506 51.506 51.307 0.199 RESID 82 (A): CB 19.095 19.095 22.897 -3.802 RESID 82 (A): H 7.770 7.770 7.700 0.070 RESID 83 (S): N 116.753 116.753 117.333 -0.580 RESID 83 (S): HA 5.129 5.129 4.987 0.142 RESID 83 (S): CA 56.582 56.582 57.409 -0.827 RESID 83 (S): CB 62.554 62.554 63.060 -0.506 RESID 83 (S): H 8.524 8.524 8.491 0.033 RESID 84 (I): N 126.985 126.985 126.208 0.777 RESID 84 (I): CA 54.786 54.786 58.385 -3.599 RESID 84 (I): CB 38.424 38.424 38.572 -0.148 RESID 84 (I): H 9.599 9.599 8.068 1.531 RESID 85 (P): HA 4.945 4.945 4.437 0.508 RESID 85 (P): CA 61.554 61.554 62.550 -0.995 RESID 85 (P): CB 31.427 31.427 31.171 0.256 RESID 86 (V): N 123.811 123.811 127.556 -3.745 RESID 86 (V): HA 4.849 4.849 4.320 0.529 RESID 86 (V): CA 59.773 59.773 60.927 -1.154 RESID 86 (V): CB 34.644 34.644 34.336 0.308 RESID 86 (V): H 9.033 9.033 7.987 1.046 RESID 87 (V): N 127.839 127.839 128.388 -0.549 RESID 87 (V): HA 4.972 4.972 4.262 0.710 RESID 87 (V): CA 60.693 60.693 61.721 -1.028 RESID 87 (V): CB 32.418 32.418 33.407 -0.989 RESID 87 (V): H 9.132 9.132 8.559 0.573 RESID 88 (F): N 127.301 127.301 126.382 0.919 RESID 88 (F): HA 5.618 5.618 5.432 0.186 RESID 88 (F): CA 54.211 54.211 54.523 -0.312 RESID 88 (F): CB 41.002 41.002 42.506 -1.504 RESID 88 (F): H 9.248 9.248 7.938 1.310 RESID 89 (S): N 113.734 113.734 114.451 -0.717 RESID 89 (S): HA 5.336 5.336 4.899 0.437 RESID 89 (S): CA 54.452 54.452 57.292 -2.840 RESID 89 (S): CB 64.474 64.474 66.547 -2.073 RESID 89 (S): H 9.689 9.689 8.213 1.476 RESID 90 (R): N 128.114 128.114 124.056 4.058 RESID 90 (R): HA 4.747 4.747 4.604 0.143 RESID 90 (R): CA 54.122 54.122 55.420 -1.298 RESID 90 (R): CB 32.336 32.336 31.198 1.138 RESID 90 (R): H 8.561 8.561 8.043 0.518 RESID 91 (D): N 129.790 129.790 122.780 7.010 RESID 91 (D): HA 4.269 4.269 4.410 -0.141 RESID 91 (D): CA 54.501 54.501 55.079 -0.578 RESID 91 (D): CB 39.081 39.081 38.803 0.278 RESID 91 (D): H 9.461 9.461 8.792 0.669 RESID 92 (G): N 102.404 102.404 102.195 0.209 RESID 92 (G): CA 44.305 44.305 44.820 -0.515 RESID 92 (G): H 8.391 8.391 8.523 -0.132 RESID 93 (V): N 123.090 123.090 121.725 1.365 RESID 93 (V): HA 4.002 4.002 3.946 0.056 RESID 93 (V): CA 61.266 61.266 63.239 -1.973 RESID 93 (V): CB 31.818 31.818 32.483 -0.665 RESID 93 (V): H 7.682 7.682 7.180 0.502 RESID 94 (V): N 128.414 128.414 126.701 1.713 RESID 94 (V): HA 4.134 4.134 4.320 -0.186 RESID 94 (V): CA 62.340 62.340 60.416 1.924 RESID 94 (V): CB 30.116 30.116 33.334 -3.218 RESID 94 (V): H 8.400 8.400 8.240 0.160 RESID 95 (M): N 129.196 129.196 128.848 0.348 RESID 95 (M): HA 4.352 4.352 4.660 -0.308 RESID 95 (M): CA 53.674 53.674 54.094 -0.420 RESID 95 (M): CB 36.104 36.104 36.758 -0.653 RESID 95 (M): H 9.100 9.100 8.091 1.009 RESID 96 (S): N 111.540 111.540 116.021 -4.481 RESID 96 (S): HA 5.469 5.469 4.829 0.640 RESID 96 (S): CA 55.830 55.830 57.320 -1.490 RESID 96 (S): CB 65.471 65.471 64.759 0.712 RESID 96 (S): H 8.004 8.004 8.284 -0.280 RESID 97 (A): N 124.079 124.079 127.633 -3.554 RESID 97 (A): HA 4.788 4.788 4.819 -0.031 RESID 97 (A): CA 50.399 50.399 51.911 -1.512 RESID 97 (A): CB 22.544 22.544 22.024 0.520 RESID 97 (A): H 9.145 9.145 8.221 0.924 RESID 98 (T): N 117.342 117.342 118.073 -0.731 RESID 98 (T): HA 4.823 4.823 4.744 0.079 RESID 98 (T): CA 61.053 61.053 61.676 -0.623 RESID 98 (T): CB 69.913 69.913 69.715 0.198 RESID 98 (T): H 8.754 8.754 8.339 0.415 RESID 99 (I): N 125.689 125.689 123.571 2.118 RESID 99 (I): HA 4.111 4.111 4.619 -0.508 RESID 99 (I): CA 59.369 59.369 60.033 -0.664 RESID 99 (I): CB 39.691 39.691 39.403 0.288 RESID 99 (I): H 8.868 8.868 8.070 0.798 RESID 100 (V): N 129.871 129.871 123.869 6.002 RESID 100 (V): HA 4.666 4.666 4.559 0.107 RESID 100 (V): CA 60.867 60.867 61.422 -0.555 RESID 100 (V): CB 29.610 29.610 31.432 -1.822 RESID 100 (V): H 8.818 8.818 8.351 0.467 RESID 101 (V): N 128.299 128.299 127.224 1.075 RESID 101 (V): HA 3.369 3.369 4.317 -0.948 RESID 101 (V): CA 64.327 64.327 61.688 2.639 RESID 101 (V): CB 30.974 30.974 33.148 -2.174 RESID 101 (V): H 8.795 8.795 7.717 1.078 RESID 102 (G): N 115.466 115.466 114.146 1.320 RESID 102 (G): CA 43.680 43.680 44.573 -0.893 RESID 102 (G): H 8.393 8.393 8.863 -0.470 RESID 103 (E): N 119.459 119.459 123.320 -3.861 RESID 103 (E): HA 4.955 4.955 4.296 0.659 RESID 103 (E): CA 54.746 54.746 57.304 -2.558 RESID 103 (E): CB 32.201 32.201 29.934 2.267 RESID 103 (E): H 8.386 8.386 8.513 -0.127 RESID 104 (L): N 123.881 123.881 116.800 7.081 RESID 104 (L): HA 4.700 4.700 4.469 0.231 RESID 104 (L): CA 52.567 52.567 53.777 -1.210 RESID 104 (L): CB 44.058 44.058 42.476 1.582 RESID 104 (L): H 8.735 8.735 7.656 1.079 N HA C CA CB H RESID 3 (T): -5.277 0.093 ----- -2.348 0.333 -0.328 RESID 4 (R): -1.345 ----- ----- ----- ----- 0.405 RESID 5 (P): ----- -0.110 ----- 1.874 1.020 ----- RESID 6 (Y): -3.649 -0.034 ----- -1.173 -0.348 -0.370 RESID 7 (L): 2.076 ----- ----- ----- -0.377 0.287 RESID 8 (G): ----- ----- ----- 0.374 ----- ----- RESID 9 (F): -1.764 0.376 ----- -0.220 -0.955 -0.480 RESID 10 (R): -2.541 0.082 ----- -1.773 1.150 -0.357 RESID 11 (V): -5.524 0.388 ----- -2.514 -1.237 0.153 RESID 12 (A): -10.048 -0.226 ----- -1.193 1.123 0.710 RESID 13 (V): -4.306 -0.007 ----- 0.357 -0.343 -0.035 RESID 14 (G): -0.081 ----- ----- -2.022 ----- 0.275 RESID 15 (R): -0.110 0.472 ----- -1.502 0.036 -0.047 RESID 16 (D): 2.095 0.005 ----- -1.500 -0.843 0.274 RESID 17 (S): 0.766 -0.047 ----- -0.561 -1.432 0.211 RESID 18 (S): 2.635 0.178 ----- -0.976 -1.327 0.372 RESID 19 (G): -2.077 ----- ----- -1.050 ----- -0.153 RESID 20 (C): 2.404 0.025 ----- 0.312 -2.052 0.037 RESID 21 (T): 4.694 0.529 ----- -1.442 0.158 0.732 RESID 22 (T): 1.183 -0.253 ----- -0.906 -0.990 -0.136 RESID 23 (L): -0.783 -0.226 ----- -1.436 -1.204 0.500 RESID 24 (S): -2.540 0.510 ----- -2.666 0.788 0.556 RESID 25 (I): -4.027 -0.804 ----- 2.728 -1.902 0.073 RESID 26 (Q): 3.037 0.150 ----- -3.308 1.238 0.325 RESID 27 (E): 1.470 ----- ----- 0.288 -0.667 -0.456 RESID 28 (V): ----- -0.031 ----- -0.317 2.438 ----- RESID 29 (T): 6.212 -0.180 ----- 0.316 -0.103 -0.417 RESID 30 (Q): 11.854 -0.512 ----- 1.137 -1.250 0.984 RESID 31 (T): -0.864 1.548 ----- -3.056 2.529 0.132 RESID 32 (Y): -0.565 0.098 ----- -1.199 0.988 1.669 RESID 33 (T): 0.871 -0.173 ----- 0.035 -1.846 -0.313 RESID 34 (G): 3.402 ----- ----- -0.640 ----- 0.214 RESID 35 (S): -2.111 0.397 ----- -4.011 0.835 -0.241 RESID 36 (N): -1.726 0.050 ----- -2.607 -1.211 0.358 RESID 37 (G): 3.913 ----- ----- -1.070 ----- 0.788 RESID 38 (G): 0.772 ----- ----- -0.248 ----- 0.060 RESID 39 (A): -1.807 0.063 ----- -2.389 -0.472 -0.543 RESID 40 (D): -5.894 -0.105 ----- -1.165 -1.605 -0.160 RESID 41 (L): 6.401 0.452 ----- -4.240 2.014 0.290 RESID 42 (M): 3.247 0.344 ----- -0.897 -1.588 0.709 RESID 43 (G): 2.456 ----- ----- -3.263 ----- 0.564 RESID 44 (P): ----- 0.203 ----- -3.199 0.530 ----- RESID 45 (A): -0.239 -0.246 ----- 1.179 -0.954 0.125 RESID 46 (F): 1.601 -0.126 ----- -0.198 -0.525 0.291 RESID 47 (A): 2.295 0.042 ----- -0.300 -0.576 1.443 RESID 48 (A): -1.419 0.115 ----- 0.033 -0.961 -0.275 RESID 49 (G): -4.235 ----- ----- -1.132 ----- -0.386 RESID 50 (L): -1.242 -0.692 ----- -0.877 1.511 -0.193 RESID 51 (R): -4.357 ----- ----- -1.312 -0.643 0.788 RESID 52 (V): 1.722 -0.550 ----- 0.066 -0.364 0.208 RESID 53 (G): 1.182 ----- ----- -1.257 ----- -0.083 RESID 54 (D): 2.787 -0.136 ----- 1.258 -1.993 -0.050 RESID 55 (Q): -0.212 0.146 ----- -2.318 -1.234 0.779 RESID 56 (L): -1.179 -0.491 ----- 0.595 -1.593 0.743 RESID 57 (V): 3.947 -0.118 ----- 0.484 -0.492 0.744 RESID 58 (R): -0.519 1.408 ----- -3.438 5.383 0.984 RESID 59 (F): 4.756 0.443 ----- -0.399 2.006 1.543 RESID 60 (A): -2.871 -0.258 ----- -1.379 -2.276 -0.417 RESID 61 (G): -2.027 ----- ----- -1.003 ----- 1.338 RESID 62 (Y): 8.200 -0.117 ----- 0.410 1.106 0.529 RESID 63 (T): 6.041 -0.084 ----- 0.893 -2.760 1.324 RESID 64 (V): -4.898 0.165 ----- -1.622 -1.429 -0.563 RESID 65 (T): -3.828 0.227 ----- -2.838 -0.274 0.284 RESID 66 (E): -3.598 -0.039 ----- -2.132 -0.355 -0.393 RESID 67 (L): 5.862 -0.632 ----- -0.305 -0.036 0.478 RESID 68 (A): -1.931 0.080 ----- -0.455 -1.070 0.526 RESID 69 (A): -1.361 0.001 ----- -0.918 -0.801 -0.538 RESID 70 (F): 0.114 -0.338 ----- 0.800 -0.821 0.226 RESID 71 (N): -0.334 -0.029 ----- -1.363 -2.350 0.267 RESID 72 (T): 4.496 0.207 ----- -0.157 -0.663 -0.232 RESID 73 (V): 0.975 0.043 ----- -0.318 -0.951 0.022 RESID 74 (V): 1.259 0.028 ----- -1.080 -0.516 0.497 RESID 75 (A): -1.064 -0.097 ----- -0.366 -1.542 -0.139 RESID 76 (R): -2.381 -0.017 ----- -1.012 0.632 -0.246 RESID 77 (H): -3.851 0.301 ----- -0.452 0.594 0.490 RESID 78 (V): 0.472 0.061 ----- -0.084 -1.386 0.129 RESID 79 (R): 0.239 ----- ----- -1.066 -2.985 -1.229 RESID 80 (P): ----- -0.231 ----- 0.371 -0.093 ----- RESID 81 (S): -1.687 -0.075 ----- 1.258 ----- -0.079 RESID 82 (A): -2.887 -0.441 ----- 0.199 -3.802 0.070 RESID 83 (S): -0.580 0.142 ----- -0.827 -0.506 0.033 RESID 84 (I): 0.777 ----- ----- -3.599 -0.148 1.531 RESID 85 (P): ----- 0.508 ----- -0.995 0.256 ----- RESID 86 (V): -3.745 0.529 ----- -1.154 0.308 1.046 RESID 87 (V): -0.549 0.710 ----- -1.028 -0.989 0.573 RESID 88 (F): 0.919 0.186 ----- -0.312 -1.504 1.310 RESID 89 (S): -0.717 0.437 ----- -2.840 -2.073 1.476 RESID 90 (R): 4.058 0.143 ----- -1.298 1.138 0.518 RESID 91 (D): 7.010 -0.141 ----- -0.578 0.278 0.669 RESID 92 (G): 0.209 ----- ----- -0.515 ----- -0.132 RESID 93 (V): 1.365 0.056 ----- -1.973 -0.665 0.502 RESID 94 (V): 1.713 -0.186 ----- 1.924 -3.218 0.160 RESID 95 (M): 0.348 -0.308 ----- -0.420 -0.653 1.009 RESID 96 (S): -4.481 0.640 ----- -1.490 0.712 -0.280 RESID 97 (A): -3.554 -0.031 ----- -1.512 0.520 0.924 RESID 98 (T): -0.731 0.079 ----- -0.623 0.198 0.415 RESID 99 (I): 2.118 -0.508 ----- -0.664 0.288 0.798 RESID 100 (V): 6.002 0.107 ----- -0.555 -1.822 0.467 RESID 101 (V): 1.075 -0.948 ----- 2.639 -2.174 1.078 RESID 102 (G): 1.320 ----- ----- -0.893 ----- -0.470 RESID 103 (E): -3.861 0.659 ----- -2.558 2.267 -0.127 RESID 104 (L): 7.081 0.231 ----- -1.210 1.582 1.079 DATA CS_STAT_INFO N RMS: 3.505 ppm Count: 97 Average Difference: -0.193 +/- 3.518 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 107 Average Difference: -0.033 +/- 0.409 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: 1.605 ppm Count: 101 Average Difference: 0.888 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 89 Average Difference: 0.405 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 97 Average Difference: -0.289 +/- 0.570 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 123.205 -0.594 RESID 2 (L): HA 4.392 4.392 4.642 -0.250 RESID 2 (L): CA 54.332 54.332 56.171 -1.839 RESID 2 (L): CB 41.317 41.317 43.249 -1.932 RESID 2 (L): H 8.535 8.535 8.390 0.145 RESID 3 (T): N 112.475 112.475 118.544 -6.069 RESID 3 (T): HA 4.777 4.777 4.685 0.092 RESID 3 (T): CA 59.259 59.259 61.625 -2.366 RESID 3 (T): CB 70.185 70.185 70.904 -0.720 RESID 3 (T): H 7.903 7.903 8.126 -0.223 RESID 4 (R): N 120.183 120.183 121.888 -1.705 RESID 4 (R): H 8.809 8.809 8.564 0.245 RESID 5 (P): HA 4.372 4.372 4.569 -0.197 RESID 5 (P): CA 65.017 65.017 62.713 2.304 RESID 5 (P): CB 31.588 31.588 32.575 -0.987 RESID 6 (Y): N 120.727 120.727 118.658 2.069 RESID 6 (Y): HA 4.634 4.634 4.704 -0.070 RESID 6 (Y): CA 56.076 56.076 57.489 -1.413 RESID 6 (Y): CB 41.054 41.054 41.258 -0.204 RESID 6 (Y): H 7.530 7.530 8.302 -0.772 RESID 7 (L): N 126.575 126.575 121.300 5.275 RESID 7 (L): CB 42.407 42.407 41.441 0.966 RESID 7 (L): H 8.500 8.500 8.003 0.497 RESID 8 (G): CA 45.707 45.707 45.017 0.690 RESID 9 (F): N 114.612 114.612 116.709 -2.097 RESID 9 (F): HA 5.358 5.358 4.882 0.476 RESID 9 (F): CA 55.262 55.262 55.333 -0.071 RESID 9 (F): CB 39.454 39.454 40.371 -0.917 RESID 9 (F): H 7.102 7.102 7.116 -0.014 RESID 10 (R): N 117.800 117.800 120.688 -2.888 RESID 10 (R): HA 4.671 4.671 4.669 0.002 RESID 10 (R): CA 53.399 53.399 55.386 -1.987 RESID 10 (R): CB 33.815 33.815 33.083 0.732 RESID 10 (R): H 8.206 8.206 8.765 -0.559 RESID 11 (V): N 117.216 117.216 123.025 -5.809 RESID 11 (V): HA 5.167 5.167 4.553 0.614 RESID 11 (V): CA 58.190 58.190 60.984 -2.794 RESID 11 (V): CB 33.875 33.875 34.643 -0.768 RESID 11 (V): H 8.601 8.601 8.556 0.045 RESID 12 (A): N 123.025 123.025 132.432 -9.407 RESID 12 (A): HA 4.580 4.580 4.861 -0.281 RESID 12 (A): CA 49.543 49.543 50.629 -1.086 RESID 12 (A): CB 21.782 21.782 20.671 1.111 RESID 12 (A): H 8.861 8.861 8.180 0.681 RESID 13 (V): N 121.395 121.395 123.429 -2.034 RESID 13 (V): HA 4.551 4.551 4.098 0.453 RESID 13 (V): CA 61.283 61.283 62.055 -0.772 RESID 13 (V): CB 31.694 31.694 32.449 -0.755 RESID 13 (V): H 8.585 8.585 8.698 -0.113 RESID 14 (G): N 117.546 117.546 116.560 0.986 RESID 14 (G): CA 43.384 43.384 45.539 -2.155 RESID 14 (G): H 8.789 8.789 8.105 0.684 RESID 15 (R): N 120.075 120.075 121.369 -1.294 RESID 15 (R): HA 5.110 5.110 4.741 0.369 RESID 15 (R): CA 53.893 53.893 55.240 -1.347 RESID 15 (R): CB 32.756 32.756 33.079 -0.323 RESID 15 (R): H 8.299 8.299 8.394 -0.095 RESID 16 (D): N 123.872 123.872 123.600 0.272 RESID 16 (D): HA 4.745 4.745 4.690 0.055 RESID 16 (D): CA 51.371 51.371 52.518 -1.147 RESID 16 (D): CB 40.752 40.752 41.310 -0.558 RESID 16 (D): H 8.619 8.619 8.407 0.212 RESID 17 (S): N 114.309 114.309 113.972 0.337 RESID 17 (S): HA 4.196 4.196 4.231 -0.035 RESID 17 (S): CA 59.950 59.950 60.791 -0.841 RESID 17 (S): CB 61.825 61.825 63.051 -1.226 RESID 17 (S): H 8.624 8.624 8.346 0.278 RESID 18 (S): N 117.903 117.903 114.261 3.642 RESID 18 (S): HA 4.597 4.597 4.350 0.247 RESID 18 (S): CA 57.732 57.732 58.165 -0.433 RESID 18 (S): CB 63.470 63.470 63.571 -0.101 RESID 18 (S): H 8.385 8.385 7.884 0.501 RESID 19 (G): N 109.883 109.883 110.087 -0.204 RESID 19 (G): CA 44.171 44.171 46.028 -1.857 RESID 19 (G): H 8.214 8.214 8.030 0.184 RESID 20 (C): N 122.167 122.167 120.101 2.066 RESID 20 (C): HA 4.488 4.488 4.514 -0.026 RESID 20 (C): CA 58.037 58.037 57.860 0.177 RESID 20 (C): CB 26.685 26.685 29.067 -2.381 RESID 20 (C): H 8.286 8.286 8.210 0.076 RESID 21 (T): N 119.387 119.387 114.501 4.886 RESID 21 (T): HA 4.764 4.764 4.178 0.586 RESID 21 (T): CA 61.953 61.953 62.996 -1.043 RESID 21 (T): CB 68.795 68.795 67.779 1.016 RESID 21 (T): H 8.626 8.626 8.017 0.609 RESID 22 (T): N 116.611 116.611 114.741 1.870 RESID 22 (T): HA 4.513 4.513 4.767 -0.254 RESID 22 (T): CA 58.918 58.918 60.009 -1.091 RESID 22 (T): CB 71.128 71.128 71.779 -0.651 RESID 22 (T): H 8.343 8.343 8.157 0.186 RESID 23 (L): N 122.893 122.893 125.744 -2.851 RESID 23 (L): HA 4.932 4.932 5.030 -0.098 RESID 23 (L): CA 52.487 52.487 53.931 -1.444 RESID 23 (L): CB 42.265 42.265 43.487 -1.222 RESID 23 (L): H 9.157 9.157 8.695 0.462 RESID 24 (S): N 116.771 116.771 118.563 -1.792 RESID 24 (S): HA 5.173 5.173 4.712 0.461 RESID 24 (S): CA 55.247 55.247 56.826 -1.579 RESID 24 (S): CB 64.841 64.841 64.252 0.589 RESID 24 (S): H 8.656 8.656 8.069 0.587 RESID 25 (I): N 122.747 122.747 126.592 -3.845 RESID 25 (I): HA 4.031 4.031 4.807 -0.776 RESID 25 (I): CA 61.270 61.270 58.651 2.619 RESID 25 (I): CB 34.649 34.649 36.821 -2.172 RESID 25 (I): H 9.023 9.023 8.851 0.172 RESID 26 (Q): N 129.779 129.779 126.099 3.680 RESID 26 (Q): HA 4.429 4.429 4.369 0.060 RESID 26 (Q): CA 54.587 54.587 56.885 -2.298 RESID 26 (Q): CB 30.276 30.276 29.221 1.055 RESID 26 (Q): H 9.093 9.093 8.634 0.459 RESID 27 (E): N 118.722 118.722 117.866 0.856 RESID 27 (E): CA 54.964 54.964 55.022 -0.057 RESID 27 (E): CB 33.022 33.022 33.559 -0.537 RESID 27 (E): H 7.479 7.479 7.792 -0.313 RESID 28 (V): HA 4.443 4.443 4.434 0.009 RESID 28 (V): CA 61.155 61.155 61.508 -0.353 RESID 28 (V): CB 33.680 33.680 31.131 2.549 RESID 29 (T): N 124.459 124.459 117.949 6.510 RESID 29 (T): HA 4.183 4.183 4.370 -0.187 RESID 29 (T): CA 62.474 62.474 61.207 1.267 RESID 29 (T): CB 68.811 68.811 68.942 -0.131 RESID 29 (T): H 8.009 8.009 8.361 -0.352 RESID 30 (Q): N 130.053 130.053 120.288 9.765 RESID 30 (Q): HA 3.522 3.522 4.670 -1.148 RESID 30 (Q): CA 58.886 58.886 56.079 2.807 RESID 30 (Q): CB 27.305 27.305 28.642 -1.337 RESID 30 (Q): H 9.321 9.321 8.170 1.151 RESID 31 (T): N 111.234 111.234 109.566 1.668 RESID 31 (T): HA 5.509 5.509 4.591 0.918 RESID 31 (T): CA 58.798 58.798 60.738 -1.940 RESID 31 (T): CB 71.374 71.374 68.656 2.719 RESID 31 (T): H 7.630 7.630 8.019 -0.389 RESID 32 (Y): N 121.998 121.998 118.876 3.122 RESID 32 (Y): HA 4.803 4.803 5.251 -0.448 RESID 32 (Y): CA 54.799 54.799 55.762 -0.963 RESID 32 (Y): CB 39.718 39.718 40.578 -0.860 RESID 32 (Y): H 9.359 9.359 7.774 1.585 RESID 33 (T): N 114.039 114.039 115.830 -1.791 RESID 33 (T): HA 4.390 4.390 4.192 0.198 RESID 33 (T): CA 59.896 59.896 60.553 -0.657 RESID 33 (T): CB 69.135 69.135 70.131 -0.996 RESID 33 (T): H 7.985 7.985 9.201 -1.216 RESID 34 (G): N 113.445 113.445 108.316 5.129 RESID 34 (G): CA 44.072 44.072 44.730 -0.659 RESID 34 (G): H 8.698 8.698 8.298 0.400 RESID 35 (S): N 113.837 113.837 113.204 0.633 RESID 35 (S): HA 4.264 4.264 4.022 0.242 RESID 35 (S): CA 57.651 57.651 59.189 -1.538 RESID 35 (S): CB 63.056 63.056 63.388 -0.332 RESID 35 (S): H 8.039 8.039 8.417 -0.378 RESID 36 (N): N 119.749 119.749 121.315 -1.566 RESID 36 (N): HA 4.584 4.584 4.549 0.035 RESID 36 (N): CA 52.781 52.781 55.127 -2.346 RESID 36 (N): CB 37.186 37.186 38.336 -1.150 RESID 36 (N): H 8.767 8.767 8.791 -0.024 RESID 37 (G): N 110.628 110.628 105.407 5.221 RESID 37 (G): CA 44.585 44.585 44.276 0.309 RESID 37 (G): H 8.496 8.496 7.422 1.074 RESID 38 (G): N 108.654 108.654 108.082 0.572 RESID 38 (G): CA 44.100 44.100 45.253 -1.153 RESID 38 (G): H 7.955 7.955 7.726 0.229 RESID 39 (A): N 123.326 123.326 127.931 -4.605 RESID 39 (A): HA 4.211 4.211 4.385 -0.174 RESID 39 (A): CA 50.838 50.838 52.146 -1.308 RESID 39 (A): CB 18.729 18.729 20.078 -1.349 RESID 39 (A): H 8.028 8.028 8.257 -0.229 RESID 40 (D): N 119.573 119.573 117.777 1.796 RESID 40 (D): HA 4.387 4.387 4.481 -0.094 RESID 40 (D): CA 53.994 53.994 54.509 -0.515 RESID 40 (D): CB 39.627 39.627 40.322 -0.695 RESID 40 (D): H 8.261 8.261 8.142 0.119 RESID 41 (L): N 123.899 123.899 123.902 -0.003 RESID 41 (L): HA 4.442 4.442 4.439 0.003 RESID 41 (L): CA 52.221 52.221 56.267 -4.046 RESID 41 (L): CB 43.009 43.009 43.685 -0.676 RESID 41 (L): H 8.663 8.663 8.356 0.307 RESID 42 (M): N 119.684 119.684 117.655 2.029 RESID 42 (M): HA 4.730 4.730 4.548 0.182 RESID 42 (M): CA 54.695 54.695 55.608 -0.913 RESID 42 (M): CB 32.194 32.194 34.533 -2.339 RESID 42 (M): H 8.553 8.553 7.626 0.927 RESID 43 (G): N 113.052 113.052 110.427 2.625 RESID 43 (G): CA 43.378 43.378 46.719 -3.341 RESID 43 (G): H 8.618 8.618 8.514 0.104 RESID 44 (P): HA 4.720 4.720 4.830 -0.110 RESID 44 (P): CA 61.231 61.231 64.137 -2.906 RESID 44 (P): CB 31.953 31.953 31.497 0.456 RESID 45 (A): N 120.693 120.693 123.299 -2.606 RESID 45 (A): HA 3.984 3.984 4.203 -0.219 RESID 45 (A): CA 53.804 53.804 55.044 -1.240 RESID 45 (A): CB 17.967 17.967 18.070 -0.103 RESID 45 (A): H 7.524 7.524 7.740 -0.216 RESID 46 (F): N 122.306 122.306 118.438 3.868 RESID 46 (F): HA 3.962 3.962 4.241 -0.279 RESID 46 (F): CA 60.326 60.326 60.663 -0.337 RESID 46 (F): CB 38.620 38.620 38.606 0.014 RESID 46 (F): H 8.603 8.603 8.501 0.102 RESID 47 (A): N 123.253 123.253 120.754 2.499 RESID 47 (A): HA 4.088 4.088 4.204 -0.116 RESID 47 (A): CA 53.951 53.951 54.198 -0.247 RESID 47 (A): CB 17.647 17.647 18.498 -0.851 RESID 47 (A): H 9.199 9.199 7.874 1.325 RESID 48 (A): N 117.571 117.571 119.440 -1.869 RESID 48 (A): HA 4.303 4.303 4.341 -0.038 RESID 48 (A): CA 51.687 51.687 51.603 0.084 RESID 48 (A): CB 18.772 18.772 20.020 -1.248 RESID 48 (A): H 7.262 7.262 7.542 -0.280 RESID 49 (G): N 103.229 103.229 107.068 -3.839 RESID 49 (G): CA 43.619 43.619 44.759 -1.140 RESID 49 (G): H 7.461 7.461 7.755 -0.294 RESID 50 (L): N 120.470 120.470 120.280 0.190 RESID 50 (L): HA 3.518 3.518 4.039 -0.521 RESID 50 (L): CA 54.412 54.412 56.239 -1.827 RESID 50 (L): CB 40.955 40.955 41.922 -0.967 RESID 50 (L): H 7.224 7.224 7.620 -0.396 RESID 51 (R): N 119.645 119.645 124.696 -5.051 RESID 51 (R): CA 52.491 52.491 54.100 -1.609 RESID 51 (R): CB 33.816 33.816 34.394 -0.578 RESID 51 (R): H 8.678 8.678 7.996 0.682 RESID 52 (V): N 119.995 119.995 118.490 1.505 RESID 52 (V): HA 3.223 3.223 3.832 -0.609 RESID 52 (V): CA 64.218 64.218 63.766 0.452 RESID 52 (V): CB 30.149 30.149 31.378 -1.229 RESID 52 (V): H 8.482 8.482 8.258 0.224 RESID 53 (G): N 117.052 117.052 114.827 2.225 RESID 53 (G): CA 43.425 43.425 44.865 -1.440 RESID 53 (G): H 9.122 9.122 9.214 -0.092 RESID 54 (D): N 124.203 124.203 120.825 3.378 RESID 54 (D): HA 4.833 4.833 5.072 -0.239 RESID 54 (D): CA 54.734 54.734 53.749 0.985 RESID 54 (D): CB 40.279 40.279 42.252 -1.973 RESID 54 (D): H 7.848 7.848 7.564 0.284 RESID 55 (Q): N 121.703 121.703 123.539 -1.836 RESID 55 (Q): HA 4.867 4.867 4.796 0.071 RESID 55 (Q): CA 53.526 53.526 55.408 -1.882 RESID 55 (Q): CB 29.032 29.032 30.004 -0.972 RESID 55 (Q): H 9.158 9.158 8.213 0.945 RESID 56 (L): N 124.733 124.733 127.033 -2.300 RESID 56 (L): HA 4.187 4.187 4.456 -0.269 RESID 56 (L): CA 55.195 55.195 54.818 0.377 RESID 56 (L): CB 42.013 42.013 40.514 1.500 RESID 56 (L): H 8.770 8.770 8.258 0.512 RESID 57 (V): N 123.383 123.383 120.978 2.405 RESID 57 (V): HA 4.308 4.308 4.432 -0.124 RESID 57 (V): CA 63.143 63.143 59.686 3.457 RESID 57 (V): CB 32.635 32.635 33.356 -0.721 RESID 57 (V): H 8.889 8.889 7.722 1.167 RESID 58 (R): N 118.094 118.094 119.547 -1.453 RESID 58 (R): HA 5.338 5.338 4.566 0.772 RESID 58 (R): CA 54.212 54.212 56.408 -2.196 RESID 58 (R): CB 34.613 34.613 33.332 1.281 RESID 58 (R): H 8.531 8.531 8.637 -0.106 RESID 59 (F): N 123.332 123.332 119.910 3.422 RESID 59 (F): HA 4.935 4.935 4.480 0.455 RESID 59 (F): CA 56.856 56.856 57.467 -0.611 RESID 59 (F): CB 42.971 42.971 39.983 2.988 RESID 59 (F): H 9.295 9.295 8.236 1.059 RESID 60 (A): N 127.537 127.537 130.493 -2.956 RESID 60 (A): HA 3.587 3.587 3.839 -0.252 RESID 60 (A): CA 52.374 52.374 53.609 -1.235 RESID 60 (A): CB 15.473 15.473 17.483 -2.010 RESID 60 (A): H 8.356 8.356 8.802 -0.446 RESID 61 (G): N 103.058 103.058 104.808 -1.750 RESID 61 (G): CA 43.787 43.787 45.121 -1.335 RESID 61 (G): H 9.178 9.178 7.754 1.424 RESID 62 (Y): N 120.218 120.218 116.151 4.067 RESID 62 (Y): HA 4.630 4.630 4.870 -0.240 RESID 62 (Y): CA 56.577 56.577 57.340 -0.763 RESID 62 (Y): CB 38.892 38.892 38.328 0.564 RESID 62 (Y): H 7.888 7.888 7.151 0.737 RESID 63 (T): N 120.933 120.933 115.419 5.514 RESID 63 (T): HA 4.479 4.479 4.620 -0.141 RESID 63 (T): CA 62.851 62.851 62.690 0.161 RESID 63 (T): CB 67.848 67.848 69.404 -1.556 RESID 63 (T): H 9.108 9.108 7.725 1.383 RESID 64 (V): N 121.039 121.039 124.344 -3.305 RESID 64 (V): HA 4.599 4.599 4.497 0.102 RESID 64 (V): CA 58.867 58.867 61.639 -2.772 RESID 64 (V): CB 33.004 33.004 35.061 -2.057 RESID 64 (V): H 7.782 7.782 8.329 -0.547 RESID 65 (T): N 114.373 114.373 115.672 -1.299 RESID 65 (T): HA 4.452 4.452 4.549 -0.097 RESID 65 (T): CA 60.536 60.536 62.959 -2.422 RESID 65 (T): CB 69.037 69.037 69.646 -0.609 RESID 65 (T): H 9.053 9.053 8.390 0.663 RESID 66 (E): N 115.766 115.766 120.375 -4.609 RESID 66 (E): HA 4.563 4.563 4.465 0.098 RESID 66 (E): CA 53.387 53.387 55.657 -2.270 RESID 66 (E): CB 31.565 31.565 31.271 0.294 RESID 66 (E): H 7.345 7.345 8.036 -0.691 RESID 67 (L): N 124.674 124.674 116.728 7.946 RESID 67 (L): HA 3.934 3.934 4.559 -0.625 RESID 67 (L): CA 57.535 57.535 57.405 0.130 RESID 67 (L): CB 41.053 41.053 41.159 -0.106 RESID 67 (L): H 8.906 8.906 8.651 0.255 RESID 68 (A): N 120.493 120.493 122.036 -1.543 RESID 68 (A): HA 4.136 4.136 3.882 0.254 RESID 68 (A): CA 54.674 54.674 54.858 -0.184 RESID 68 (A): CB 16.521 16.521 18.061 -1.540 RESID 68 (A): H 9.022 9.022 8.151 0.871 RESID 69 (A): N 119.695 119.695 121.204 -1.509 RESID 69 (A): HA 4.162 4.162 4.138 0.024 RESID 69 (A): CA 54.020 54.020 54.576 -0.556 RESID 69 (A): CB 17.663 17.663 18.542 -0.879 RESID 69 (A): H 7.258 7.258 7.583 -0.325 RESID 70 (F): N 119.274 119.274 119.072 0.202 RESID 70 (F): HA 3.959 3.959 4.182 -0.223 RESID 70 (F): CA 60.960 60.960 60.949 0.011 RESID 70 (F): CB 38.432 38.432 39.455 -1.023 RESID 70 (F): H 7.769 7.769 7.645 0.124 RESID 71 (N): N 117.363 117.363 118.008 -0.645 RESID 71 (N): HA 4.102 4.102 4.441 -0.339 RESID 71 (N): CA 54.697 54.697 55.698 -1.001 RESID 71 (N): CB 36.073 36.073 38.553 -2.480 RESID 71 (N): H 8.801 8.801 8.602 0.199 RESID 72 (T): N 119.746 119.746 115.230 4.516 RESID 72 (T): HA 4.220 4.220 4.047 0.173 RESID 72 (T): CA 65.927 65.927 65.713 0.214 RESID 72 (T): CB 67.600 67.600 68.379 -0.780 RESID 72 (T): H 8.109 8.109 7.604 0.505 RESID 73 (V): N 123.156 123.156 118.695 4.461 RESID 73 (V): HA 3.455 3.455 3.394 0.061 RESID 73 (V): CA 66.156 66.156 65.861 0.295 RESID 73 (V): CB 30.336 30.336 31.190 -0.854 RESID 73 (V): H 7.744 7.744 7.442 0.302 RESID 74 (V): N 120.420 120.420 119.174 1.246 RESID 74 (V): HA 3.366 3.366 3.435 -0.069 RESID 74 (V): CA 65.598 65.598 65.809 -0.212 RESID 74 (V): CB 30.485 30.485 31.154 -0.669 RESID 74 (V): H 8.154 8.154 7.534 0.620 RESID 75 (A): N 120.206 120.206 120.250 -0.044 RESID 75 (A): HA 3.995 3.995 3.874 0.121 RESID 75 (A): CA 53.999 53.999 54.498 -0.499 RESID 75 (A): CB 16.964 16.964 18.635 -1.671 RESID 75 (A): H 7.788 7.788 7.792 -0.004 RESID 76 (R): N 114.701 114.701 117.743 -3.042 RESID 76 (R): HA 4.085 4.085 4.030 0.055 RESID 76 (R): CA 56.982 56.982 57.822 -0.840 RESID 76 (R): CB 30.684 30.684 30.035 0.649 RESID 76 (R): H 7.705 7.705 8.050 -0.345 RESID 77 (H): N 112.695 112.695 116.605 -3.910 RESID 77 (H): HA 4.810 4.810 4.714 0.096 RESID 77 (H): CA 56.161 56.161 54.804 1.357 RESID 77 (H): CB 31.033 31.033 29.130 1.903 RESID 77 (H): H 8.123 8.123 7.417 0.706 RESID 78 (V): N 119.219 119.219 119.948 -0.729 RESID 78 (V): HA 3.893 3.893 4.042 -0.149 RESID 78 (V): CA 63.565 63.565 61.490 2.075 RESID 78 (V): CB 29.128 29.128 31.649 -2.521 RESID 78 (V): H 8.034 8.034 7.198 0.836 RESID 79 (R): N 126.908 126.908 120.874 6.034 RESID 79 (R): CA 51.361 51.361 54.547 -3.187 RESID 79 (R): CB 30.191 30.191 30.552 -0.361 RESID 79 (R): H 7.023 7.023 7.735 -0.712 RESID 80 (P): HA 4.025 4.025 4.288 -0.263 RESID 80 (P): CA 63.570 63.570 63.176 0.394 RESID 80 (P): CB 31.212 31.212 31.215 -0.003 RESID 81 (S): N 115.039 115.039 118.275 -3.236 RESID 81 (S): HA 4.047 4.047 4.084 -0.037 RESID 81 (S): CA 60.713 60.713 59.227 1.486 RESID 81 (S): H 8.210 8.210 8.270 -0.060 RESID 82 (A): N 123.546 123.546 125.418 -1.872 RESID 82 (A): HA 4.346 4.346 4.747 -0.401 RESID 82 (A): CA 51.506 51.506 50.940 0.566 RESID 82 (A): CB 19.095 19.095 22.426 -3.331 RESID 82 (A): H 7.770 7.770 7.593 0.177 RESID 83 (S): N 116.753 116.753 117.716 -0.963 RESID 83 (S): HA 5.129 5.129 4.553 0.576 RESID 83 (S): CA 56.582 56.582 58.503 -1.921 RESID 83 (S): CB 62.554 62.554 63.367 -0.812 RESID 83 (S): H 8.524 8.524 8.553 -0.029 RESID 84 (I): N 126.985 126.985 127.363 -0.378 RESID 84 (I): CA 54.786 54.786 57.837 -3.051 RESID 84 (I): CB 38.424 38.424 38.847 -0.423 RESID 84 (I): H 9.599 9.599 8.024 1.575 RESID 85 (P): HA 4.945 4.945 4.465 0.480 RESID 85 (P): CA 61.554 61.554 62.523 -0.969 RESID 85 (P): CB 31.427 31.427 30.825 0.602 RESID 86 (V): N 123.811 123.811 121.736 2.075 RESID 86 (V): HA 4.849 4.849 4.587 0.262 RESID 86 (V): CA 59.773 59.773 59.543 0.230 RESID 86 (V): CB 34.644 34.644 34.653 -0.009 RESID 86 (V): H 9.033 9.033 7.946 1.087 RESID 87 (V): N 127.839 127.839 120.908 6.931 RESID 87 (V): HA 4.972 4.972 4.449 0.523 RESID 87 (V): CA 60.693 60.693 61.012 -0.319 RESID 87 (V): CB 32.418 32.418 31.620 0.798 RESID 87 (V): H 9.132 9.132 8.178 0.954 RESID 88 (F): N 127.301 127.301 125.457 1.844 RESID 88 (F): HA 5.618 5.618 5.620 -0.002 RESID 88 (F): CA 54.211 54.211 54.803 -0.592 RESID 88 (F): CB 41.002 41.002 41.970 -0.968 RESID 88 (F): H 9.248 9.248 7.981 1.267 RESID 89 (S): N 113.734 113.734 115.332 -1.598 RESID 89 (S): HA 5.336 5.336 4.937 0.399 RESID 89 (S): CA 54.452 54.452 57.157 -2.705 RESID 89 (S): CB 64.474 64.474 66.453 -1.979 RESID 89 (S): H 9.689 9.689 8.203 1.486 RESID 90 (R): N 128.114 128.114 124.558 3.556 RESID 90 (R): HA 4.747 4.747 4.715 0.032 RESID 90 (R): CA 54.122 54.122 55.262 -1.140 RESID 90 (R): CB 32.336 32.336 31.120 1.216 RESID 90 (R): H 8.561 8.561 7.900 0.661 RESID 91 (D): N 129.790 129.790 122.675 7.115 RESID 91 (D): HA 4.269 4.269 4.372 -0.103 RESID 91 (D): CA 54.501 54.501 54.925 -0.424 RESID 91 (D): CB 39.081 39.081 38.877 0.204 RESID 91 (D): H 9.461 9.461 8.791 0.670 RESID 92 (G): N 102.404 102.404 102.893 -0.489 RESID 92 (G): CA 44.305 44.305 45.136 -0.831 RESID 92 (G): H 8.391 8.391 8.267 0.124 RESID 93 (V): N 123.090 123.090 122.726 0.364 RESID 93 (V): HA 4.002 4.002 3.870 0.132 RESID 93 (V): CA 61.266 61.266 63.366 -2.100 RESID 93 (V): CB 31.818 31.818 32.522 -0.703 RESID 93 (V): H 7.682 7.682 7.108 0.574 RESID 94 (V): N 128.414 128.414 126.718 1.696 RESID 94 (V): HA 4.134 4.134 4.079 0.055 RESID 94 (V): CA 62.340 62.340 61.666 0.674 RESID 94 (V): CB 30.116 30.116 32.546 -2.430 RESID 94 (V): H 8.400 8.400 8.089 0.311 RESID 95 (M): N 129.196 129.196 128.822 0.374 RESID 95 (M): HA 4.352 4.352 4.731 -0.379 RESID 95 (M): CA 53.674 53.674 53.656 0.019 RESID 95 (M): CB 36.104 36.104 36.941 -0.837 RESID 95 (M): H 9.100 9.100 8.043 1.057 RESID 96 (S): N 111.540 111.540 115.781 -4.241 RESID 96 (S): HA 5.469 5.469 4.830 0.639 RESID 96 (S): CA 55.830 55.830 57.288 -1.458 RESID 96 (S): CB 65.471 65.471 65.342 0.129 RESID 96 (S): H 8.004 8.004 8.288 -0.284 RESID 97 (A): N 124.079 124.079 128.359 -4.280 RESID 97 (A): HA 4.788 4.788 4.828 -0.040 RESID 97 (A): CA 50.399 50.399 52.184 -1.784 RESID 97 (A): CB 22.544 22.544 22.265 0.279 RESID 97 (A): H 9.145 9.145 8.327 0.818 RESID 98 (T): N 117.342 117.342 118.859 -1.517 RESID 98 (T): HA 4.823 4.823 4.546 0.277 RESID 98 (T): CA 61.053 61.053 62.089 -1.036 RESID 98 (T): CB 69.913 69.913 69.501 0.412 RESID 98 (T): H 8.754 8.754 8.419 0.335 RESID 99 (I): N 125.689 125.689 122.353 3.336 RESID 99 (I): HA 4.111 4.111 4.652 -0.541 RESID 99 (I): CA 59.369 59.369 59.984 -0.615 RESID 99 (I): CB 39.691 39.691 39.739 -0.048 RESID 99 (I): H 8.868 8.868 7.892 0.976 RESID 100 (V): N 129.871 129.871 123.629 6.242 RESID 100 (V): HA 4.666 4.666 4.715 -0.049 RESID 100 (V): CA 60.867 60.867 60.610 0.257 RESID 100 (V): CB 29.610 29.610 31.962 -2.352 RESID 100 (V): H 8.818 8.818 8.467 0.351 RESID 101 (V): N 128.299 128.299 126.458 1.841 RESID 101 (V): HA 3.369 3.369 4.321 -0.952 RESID 101 (V): CA 64.327 64.327 61.181 3.146 RESID 101 (V): CB 30.974 30.974 33.410 -2.436 RESID 101 (V): H 8.795 8.795 7.663 1.132 RESID 102 (G): N 115.466 115.466 113.829 1.637 RESID 102 (G): CA 43.680 43.680 44.553 -0.873 RESID 102 (G): H 8.393 8.393 8.551 -0.158 RESID 103 (E): N 119.459 119.459 122.859 -3.400 RESID 103 (E): HA 4.955 4.955 4.471 0.484 RESID 103 (E): CA 54.746 54.746 56.781 -2.035 RESID 103 (E): CB 32.201 32.201 32.034 0.167 RESID 103 (E): H 8.386 8.386 8.232 0.154 RESID 104 (L): N 123.881 123.881 116.939 6.942 RESID 104 (L): HA 4.700 4.700 4.689 0.011 RESID 104 (L): CA 52.567 52.567 53.745 -1.178 RESID 104 (L): CB 44.058 44.058 41.522 2.536 RESID 104 (L): H 8.735 8.735 7.985 0.750 N HA C CA CB H RESID 3 (T): -6.069 0.092 ----- -2.366 -0.720 -0.223 RESID 4 (R): -1.705 ----- ----- ----- ----- 0.245 RESID 5 (P): ----- -0.197 ----- 2.304 -0.987 ----- RESID 6 (Y): 2.069 -0.070 ----- -1.413 -0.204 -0.772 RESID 7 (L): 5.275 ----- ----- ----- 0.966 0.497 RESID 8 (G): ----- ----- ----- 0.690 ----- ----- RESID 9 (F): -2.097 0.476 ----- -0.071 -0.917 -0.014 RESID 10 (R): -2.888 0.002 ----- -1.987 0.732 -0.559 RESID 11 (V): -5.809 0.614 ----- -2.794 -0.768 0.045 RESID 12 (A): -9.407 -0.281 ----- -1.086 1.111 0.681 RESID 13 (V): -2.034 0.453 ----- -0.772 -0.755 -0.113 RESID 14 (G): 0.986 ----- ----- -2.155 ----- 0.684 RESID 15 (R): -1.294 0.369 ----- -1.347 -0.323 -0.095 RESID 16 (D): 0.272 0.055 ----- -1.147 -0.558 0.212 RESID 17 (S): 0.337 -0.035 ----- -0.841 -1.226 0.278 RESID 18 (S): 3.642 0.247 ----- -0.433 -0.101 0.501 RESID 19 (G): -0.204 ----- ----- -1.857 ----- 0.184 RESID 20 (C): 2.066 -0.026 ----- 0.177 -2.381 0.076 RESID 21 (T): 4.886 0.586 ----- -1.043 1.016 0.609 RESID 22 (T): 1.870 -0.254 ----- -1.091 -0.651 0.186 RESID 23 (L): -2.851 -0.098 ----- -1.444 -1.222 0.462 RESID 24 (S): -1.792 0.461 ----- -1.579 0.589 0.587 RESID 25 (I): -3.845 -0.776 ----- 2.619 -2.172 0.172 RESID 26 (Q): 3.680 0.060 ----- -2.298 1.055 0.459 RESID 27 (E): 0.856 ----- ----- -0.057 -0.537 -0.313 RESID 28 (V): ----- 0.009 ----- -0.353 2.549 ----- RESID 29 (T): 6.510 -0.187 ----- 1.267 -0.131 -0.352 RESID 30 (Q): 9.765 -1.148 ----- 2.807 -1.337 1.151 RESID 31 (T): 1.668 0.918 ----- -1.940 2.719 -0.389 RESID 32 (Y): 3.122 -0.448 ----- -0.963 -0.860 1.585 RESID 33 (T): -1.791 0.198 ----- -0.657 -0.996 -1.216 RESID 34 (G): 5.129 ----- ----- -0.659 ----- 0.400 RESID 35 (S): 0.633 0.242 ----- -1.538 -0.332 -0.378 RESID 36 (N): -1.566 0.035 ----- -2.346 -1.150 -0.024 RESID 37 (G): 5.221 ----- ----- 0.309 ----- 1.074 RESID 38 (G): 0.572 ----- ----- -1.153 ----- 0.229 RESID 39 (A): -4.605 -0.174 ----- -1.308 -1.349 -0.229 RESID 40 (D): 1.796 -0.094 ----- -0.515 -0.695 0.119 RESID 41 (L): -0.003 0.003 ----- -4.046 -0.676 0.307 RESID 42 (M): 2.029 0.182 ----- -0.913 -2.339 0.927 RESID 43 (G): 2.625 ----- ----- -3.341 ----- 0.104 RESID 44 (P): ----- -0.110 ----- -2.906 0.456 ----- RESID 45 (A): -2.606 -0.219 ----- -1.240 -0.103 -0.216 RESID 46 (F): 3.868 -0.279 ----- -0.337 0.014 0.102 RESID 47 (A): 2.499 -0.116 ----- -0.247 -0.851 1.325 RESID 48 (A): -1.869 -0.038 ----- 0.084 -1.248 -0.280 RESID 49 (G): -3.839 ----- ----- -1.140 ----- -0.294 RESID 50 (L): 0.190 -0.521 ----- -1.827 -0.967 -0.396 RESID 51 (R): -5.051 ----- ----- -1.609 -0.578 0.682 RESID 52 (V): 1.505 -0.609 ----- 0.452 -1.229 0.224 RESID 53 (G): 2.225 ----- ----- -1.440 ----- -0.092 RESID 54 (D): 3.378 -0.239 ----- 0.985 -1.973 0.284 RESID 55 (Q): -1.836 0.071 ----- -1.882 -0.972 0.945 RESID 56 (L): -2.300 -0.269 ----- 0.377 1.500 0.512 RESID 57 (V): 2.405 -0.124 ----- 3.457 -0.721 1.167 RESID 58 (R): -1.453 0.772 ----- -2.196 1.281 -0.106 RESID 59 (F): 3.422 0.455 ----- -0.611 2.988 1.059 RESID 60 (A): -2.956 -0.252 ----- -1.235 -2.010 -0.446 RESID 61 (G): -1.750 ----- ----- -1.335 ----- 1.424 RESID 62 (Y): 4.067 -0.240 ----- -0.763 0.564 0.737 RESID 63 (T): 5.514 -0.141 ----- 0.161 -1.556 1.383 RESID 64 (V): -3.305 0.102 ----- -2.772 -2.057 -0.547 RESID 65 (T): -1.299 -0.097 ----- -2.422 -0.609 0.663 RESID 66 (E): -4.609 0.098 ----- -2.270 0.294 -0.691 RESID 67 (L): 7.946 -0.625 ----- 0.130 -0.106 0.255 RESID 68 (A): -1.543 0.254 ----- -0.184 -1.540 0.871 RESID 69 (A): -1.509 0.024 ----- -0.556 -0.879 -0.325 RESID 70 (F): 0.202 -0.223 ----- 0.011 -1.023 0.124 RESID 71 (N): -0.645 -0.339 ----- -1.001 -2.480 0.199 RESID 72 (T): 4.516 0.173 ----- 0.214 -0.780 0.505 RESID 73 (V): 4.461 0.061 ----- 0.295 -0.854 0.302 RESID 74 (V): 1.246 -0.069 ----- -0.212 -0.669 0.620 RESID 75 (A): -0.044 0.121 ----- -0.499 -1.671 -0.004 RESID 76 (R): -3.042 0.055 ----- -0.840 0.649 -0.345 RESID 77 (H): -3.910 0.096 ----- 1.357 1.903 0.706 RESID 78 (V): -0.729 -0.149 ----- 2.075 -2.521 0.836 RESID 79 (R): 6.034 ----- ----- -3.187 -0.361 -0.712 RESID 80 (P): ----- -0.263 ----- 0.394 -0.003 ----- RESID 81 (S): -3.236 -0.037 ----- 1.486 ----- -0.060 RESID 82 (A): -1.872 -0.401 ----- 0.566 -3.331 0.177 RESID 83 (S): -0.963 0.576 ----- -1.921 -0.812 -0.029 RESID 84 (I): -0.378 ----- ----- -3.051 -0.423 1.575 RESID 85 (P): ----- 0.480 ----- -0.969 0.602 ----- RESID 86 (V): 2.075 0.262 ----- 0.230 -0.009 1.087 RESID 87 (V): 6.931 0.523 ----- -0.319 0.798 0.954 RESID 88 (F): 1.844 -0.002 ----- -0.592 -0.968 1.267 RESID 89 (S): -1.598 0.399 ----- -2.705 -1.979 1.486 RESID 90 (R): 3.556 0.032 ----- -1.140 1.216 0.661 RESID 91 (D): 7.115 -0.103 ----- -0.424 0.204 0.670 RESID 92 (G): -0.489 ----- ----- -0.831 ----- 0.124 RESID 93 (V): 0.364 0.132 ----- -2.100 -0.703 0.574 RESID 94 (V): 1.696 0.055 ----- 0.674 -2.430 0.311 RESID 95 (M): 0.374 -0.379 ----- 0.019 -0.837 1.057 RESID 96 (S): -4.241 0.639 ----- -1.458 0.129 -0.284 RESID 97 (A): -4.280 -0.040 ----- -1.784 0.279 0.818 RESID 98 (T): -1.517 0.277 ----- -1.036 0.412 0.335 RESID 99 (I): 3.336 -0.541 ----- -0.615 -0.048 0.976 RESID 100 (V): 6.242 -0.049 ----- 0.257 -2.352 0.351 RESID 101 (V): 1.841 -0.952 ----- 3.146 -2.436 1.132 RESID 102 (G): 1.637 ----- ----- -0.873 ----- -0.158 RESID 103 (E): -3.400 0.484 ----- -2.035 0.167 0.154 RESID 104 (L): 6.942 0.011 ----- -1.178 2.536 0.750 DATA CS_STAT_INFO N RMS: 3.550 ppm Count: 97 Average Difference: -0.491 +/- 3.534 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 107 Average Difference: 0.008 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.585 ppm Count: 101 Average Difference: 0.758 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 89 Average Difference: 0.480 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 97 Average Difference: -0.326 +/- 0.580 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 122.606 0.005 RESID 2 (L): HA 4.392 4.392 4.602 -0.210 RESID 2 (L): CA 54.332 54.332 54.060 0.272 RESID 2 (L): CB 41.317 41.317 41.597 -0.280 RESID 2 (L): H 8.535 8.535 8.103 0.432 RESID 3 (T): N 112.475 112.475 114.895 -2.420 RESID 3 (T): HA 4.777 4.777 4.734 0.043 RESID 3 (T): CA 59.259 59.259 61.480 -2.220 RESID 3 (T): CB 70.185 70.185 71.700 -1.515 RESID 3 (T): H 7.903 7.903 7.624 0.279 RESID 4 (R): N 120.183 120.183 121.677 -1.494 RESID 4 (R): H 8.809 8.809 8.576 0.233 RESID 5 (P): HA 4.372 4.372 4.611 -0.239 RESID 5 (P): CA 65.017 65.017 62.457 2.560 RESID 5 (P): CB 31.588 31.588 32.477 -0.889 RESID 6 (Y): N 120.727 120.727 118.199 2.528 RESID 6 (Y): HA 4.634 4.634 4.662 -0.028 RESID 6 (Y): CA 56.076 56.076 57.962 -1.886 RESID 6 (Y): CB 41.054 41.054 40.457 0.597 RESID 6 (Y): H 7.530 7.530 8.385 -0.855 RESID 7 (L): N 126.575 126.575 120.267 6.308 RESID 7 (L): CB 42.407 42.407 41.883 0.525 RESID 7 (L): H 8.500 8.500 8.203 0.297 RESID 8 (G): CA 45.707 45.707 45.162 0.545 RESID 9 (F): N 114.612 114.612 117.148 -2.536 RESID 9 (F): HA 5.358 5.358 5.052 0.306 RESID 9 (F): CA 55.262 55.262 55.422 -0.160 RESID 9 (F): CB 39.454 39.454 40.376 -0.922 RESID 9 (F): H 7.102 7.102 7.533 -0.431 RESID 10 (R): N 117.800 117.800 120.398 -2.598 RESID 10 (R): HA 4.671 4.671 4.675 -0.004 RESID 10 (R): CA 53.399 53.399 55.044 -1.645 RESID 10 (R): CB 33.815 33.815 32.587 1.228 RESID 10 (R): H 8.206 8.206 8.543 -0.337 RESID 11 (V): N 117.216 117.216 120.620 -3.404 RESID 11 (V): HA 5.167 5.167 4.900 0.267 RESID 11 (V): CA 58.190 58.190 60.975 -2.785 RESID 11 (V): CB 33.875 33.875 35.315 -1.440 RESID 11 (V): H 8.601 8.601 8.451 0.150 RESID 12 (A): N 123.025 123.025 130.678 -7.653 RESID 12 (A): HA 4.580 4.580 4.836 -0.256 RESID 12 (A): CA 49.543 49.543 50.814 -1.271 RESID 12 (A): CB 21.782 21.782 20.718 1.064 RESID 12 (A): H 8.861 8.861 8.282 0.579 RESID 13 (V): N 121.395 121.395 124.146 -2.751 RESID 13 (V): HA 4.551 4.551 4.215 0.336 RESID 13 (V): CA 61.283 61.283 61.439 -0.156 RESID 13 (V): CB 31.694 31.694 32.714 -1.020 RESID 13 (V): H 8.585 8.585 8.646 -0.061 RESID 14 (G): N 117.546 117.546 115.685 1.861 RESID 14 (G): CA 43.384 43.384 45.229 -1.845 RESID 14 (G): H 8.789 8.789 7.864 0.925 RESID 15 (R): N 120.075 120.075 121.409 -1.334 RESID 15 (R): HA 5.110 5.110 4.627 0.483 RESID 15 (R): CA 53.893 53.893 55.224 -1.331 RESID 15 (R): CB 32.756 32.756 31.456 1.300 RESID 15 (R): H 8.299 8.299 8.387 -0.088 RESID 16 (D): N 123.872 123.872 122.659 1.213 RESID 16 (D): HA 4.745 4.745 4.782 -0.037 RESID 16 (D): CA 51.371 51.371 53.139 -1.768 RESID 16 (D): CB 40.752 40.752 42.596 -1.844 RESID 16 (D): H 8.619 8.619 8.481 0.138 RESID 17 (S): N 114.309 114.309 114.562 -0.253 RESID 17 (S): HA 4.196 4.196 4.187 0.009 RESID 17 (S): CA 59.950 59.950 60.604 -0.654 RESID 17 (S): CB 61.825 61.825 63.120 -1.295 RESID 17 (S): H 8.624 8.624 8.694 -0.070 RESID 18 (S): N 117.903 117.903 114.568 3.335 RESID 18 (S): HA 4.597 4.597 4.221 0.376 RESID 18 (S): CA 57.732 57.732 59.925 -2.193 RESID 18 (S): CB 63.470 63.470 63.322 0.148 RESID 18 (S): H 8.385 8.385 8.148 0.237 RESID 19 (G): N 109.883 109.883 110.047 -0.164 RESID 19 (G): CA 44.171 44.171 45.348 -1.177 RESID 19 (G): H 8.214 8.214 8.007 0.207 RESID 20 (C): N 122.167 122.167 119.330 2.837 RESID 20 (C): HA 4.488 4.488 5.002 -0.514 RESID 20 (C): CA 58.037 58.037 58.239 -0.202 RESID 20 (C): CB 26.685 26.685 29.964 -3.279 RESID 20 (C): H 8.286 8.286 8.208 0.078 RESID 21 (T): N 119.387 119.387 113.265 6.122 RESID 21 (T): HA 4.764 4.764 4.789 -0.025 RESID 21 (T): CA 61.953 61.953 62.298 -0.345 RESID 21 (T): CB 68.795 68.795 69.498 -0.703 RESID 21 (T): H 8.626 8.626 8.250 0.376 RESID 22 (T): N 116.611 116.611 117.052 -0.441 RESID 22 (T): HA 4.513 4.513 4.758 -0.245 RESID 22 (T): CA 58.918 58.918 59.666 -0.748 RESID 22 (T): CB 71.128 71.128 70.542 0.586 RESID 22 (T): H 8.343 8.343 7.840 0.503 RESID 23 (L): N 122.893 122.893 124.127 -1.234 RESID 23 (L): HA 4.932 4.932 5.275 -0.343 RESID 23 (L): CA 52.487 52.487 53.554 -1.067 RESID 23 (L): CB 42.265 42.265 44.989 -2.724 RESID 23 (L): H 9.157 9.157 8.545 0.612 RESID 24 (S): N 116.771 116.771 116.634 0.137 RESID 24 (S): HA 5.173 5.173 4.730 0.443 RESID 24 (S): CA 55.247 55.247 57.192 -1.945 RESID 24 (S): CB 64.841 64.841 64.344 0.498 RESID 24 (S): H 8.656 8.656 8.101 0.555 RESID 25 (I): N 122.747 122.747 127.171 -4.424 RESID 25 (I): HA 4.031 4.031 4.735 -0.704 RESID 25 (I): CA 61.270 61.270 58.606 2.664 RESID 25 (I): CB 34.649 34.649 36.727 -2.078 RESID 25 (I): H 9.023 9.023 8.989 0.034 RESID 26 (Q): N 129.779 129.779 126.817 2.962 RESID 26 (Q): HA 4.429 4.429 4.361 0.068 RESID 26 (Q): CA 54.587 54.587 57.164 -2.577 RESID 26 (Q): CB 30.276 30.276 29.280 0.996 RESID 26 (Q): H 9.093 9.093 8.640 0.453 RESID 27 (E): N 118.722 118.722 117.055 1.667 RESID 27 (E): CA 54.964 54.964 54.589 0.375 RESID 27 (E): CB 33.022 33.022 34.109 -1.087 RESID 27 (E): H 7.479 7.479 7.895 -0.416 RESID 28 (V): HA 4.443 4.443 4.384 0.059 RESID 28 (V): CA 61.155 61.155 60.734 0.421 RESID 28 (V): CB 33.680 33.680 32.420 1.260 RESID 29 (T): N 124.459 124.459 118.920 5.539 RESID 29 (T): HA 4.183 4.183 4.475 -0.292 RESID 29 (T): CA 62.474 62.474 62.126 0.348 RESID 29 (T): CB 68.811 68.811 68.169 0.642 RESID 29 (T): H 8.009 8.009 8.503 -0.494 RESID 30 (Q): N 130.053 130.053 119.054 10.999 RESID 30 (Q): HA 3.522 3.522 4.609 -1.087 RESID 30 (Q): CA 58.886 58.886 55.373 3.513 RESID 30 (Q): CB 27.305 27.305 27.888 -0.583 RESID 30 (Q): H 9.321 9.321 8.100 1.221 RESID 31 (T): N 111.234 111.234 108.265 2.969 RESID 31 (T): HA 5.509 5.509 4.412 1.097 RESID 31 (T): CA 58.798 58.798 60.705 -1.907 RESID 31 (T): CB 71.374 71.374 68.864 2.510 RESID 31 (T): H 7.630 7.630 7.702 -0.072 RESID 32 (Y): N 121.998 121.998 120.486 1.512 RESID 32 (Y): HA 4.803 4.803 4.973 -0.170 RESID 32 (Y): CA 54.799 54.799 56.474 -1.675 RESID 32 (Y): CB 39.718 39.718 41.832 -2.114 RESID 32 (Y): H 9.359 9.359 7.528 1.831 RESID 33 (T): N 114.039 114.039 113.634 0.405 RESID 33 (T): HA 4.390 4.390 4.531 -0.141 RESID 33 (T): CA 59.896 59.896 61.132 -1.236 RESID 33 (T): CB 69.135 69.135 71.474 -2.339 RESID 33 (T): H 7.985 7.985 8.865 -0.880 RESID 34 (G): N 113.445 113.445 108.460 4.985 RESID 34 (G): CA 44.072 44.072 45.231 -1.159 RESID 34 (G): H 8.698 8.698 8.596 0.102 RESID 35 (S): N 113.837 113.837 116.096 -2.259 RESID 35 (S): HA 4.264 4.264 4.438 -0.174 RESID 35 (S): CA 57.651 57.651 59.597 -1.946 RESID 35 (S): CB 63.056 63.056 63.971 -0.915 RESID 35 (S): H 8.039 8.039 8.321 -0.282 RESID 36 (N): N 119.749 119.749 119.120 0.629 RESID 36 (N): HA 4.584 4.584 4.826 -0.242 RESID 36 (N): CA 52.781 52.781 53.704 -0.923 RESID 36 (N): CB 37.186 37.186 39.381 -2.195 RESID 36 (N): H 8.767 8.767 8.485 0.282 RESID 37 (G): N 110.628 110.628 106.049 4.579 RESID 37 (G): CA 44.585 44.585 45.232 -0.647 RESID 37 (G): H 8.496 8.496 8.106 0.390 RESID 38 (G): N 108.654 108.654 109.526 -0.872 RESID 38 (G): CA 44.100 44.100 44.977 -0.878 RESID 38 (G): H 7.955 7.955 7.960 -0.005 RESID 39 (A): N 123.326 123.326 121.417 1.909 RESID 39 (A): HA 4.211 4.211 4.520 -0.309 RESID 39 (A): CA 50.838 50.838 51.851 -1.013 RESID 39 (A): CB 18.729 18.729 19.573 -0.844 RESID 39 (A): H 8.028 8.028 8.213 -0.185 RESID 40 (D): N 119.573 119.573 117.483 2.090 RESID 40 (D): HA 4.387 4.387 4.296 0.091 RESID 40 (D): CA 53.994 53.994 55.263 -1.269 RESID 40 (D): CB 39.627 39.627 39.323 0.304 RESID 40 (D): H 8.261 8.261 8.199 0.062 RESID 41 (L): N 123.899 123.899 122.739 1.160 RESID 41 (L): HA 4.442 4.442 4.438 0.004 RESID 41 (L): CA 52.221 52.221 54.471 -2.251 RESID 41 (L): CB 43.009 43.009 45.538 -2.529 RESID 41 (L): H 8.663 8.663 8.117 0.546 RESID 42 (M): N 119.684 119.684 121.742 -2.058 RESID 42 (M): HA 4.730 4.730 4.249 0.481 RESID 42 (M): CA 54.695 54.695 57.048 -2.353 RESID 42 (M): CB 32.194 32.194 31.721 0.473 RESID 42 (M): H 8.553 8.553 8.342 0.211 RESID 43 (G): N 113.052 113.052 111.618 1.434 RESID 43 (G): CA 43.378 43.378 45.666 -2.288 RESID 43 (G): H 8.618 8.618 8.364 0.254 RESID 44 (P): HA 4.720 4.720 4.574 0.146 RESID 44 (P): CA 61.231 61.231 64.213 -2.982 RESID 44 (P): CB 31.953 31.953 31.347 0.606 RESID 45 (A): N 120.693 120.693 122.407 -1.714 RESID 45 (A): HA 3.984 3.984 4.197 -0.213 RESID 45 (A): CA 53.804 53.804 54.699 -0.895 RESID 45 (A): CB 17.967 17.967 18.158 -0.191 RESID 45 (A): H 7.524 7.524 7.690 -0.166 RESID 46 (F): N 122.306 122.306 118.603 3.703 RESID 46 (F): HA 3.962 3.962 4.202 -0.240 RESID 46 (F): CA 60.326 60.326 60.146 0.180 RESID 46 (F): CB 38.620 38.620 38.908 -0.288 RESID 46 (F): H 8.603 8.603 8.279 0.324 RESID 47 (A): N 123.253 123.253 121.032 2.221 RESID 47 (A): HA 4.088 4.088 4.168 -0.080 RESID 47 (A): CA 53.951 53.951 54.200 -0.249 RESID 47 (A): CB 17.647 17.647 18.553 -0.906 RESID 47 (A): H 9.199 9.199 8.007 1.192 RESID 48 (A): N 117.571 117.571 118.664 -1.093 RESID 48 (A): HA 4.303 4.303 4.273 0.030 RESID 48 (A): CA 51.687 51.687 51.567 0.120 RESID 48 (A): CB 18.772 18.772 19.834 -1.062 RESID 48 (A): H 7.262 7.262 7.615 -0.353 RESID 49 (G): N 103.229 103.229 107.489 -4.260 RESID 49 (G): CA 43.619 43.619 44.939 -1.320 RESID 49 (G): H 7.461 7.461 7.715 -0.254 RESID 50 (L): N 120.470 120.470 120.613 -0.143 RESID 50 (L): HA 3.518 3.518 4.077 -0.559 RESID 50 (L): CA 54.412 54.412 55.685 -1.273 RESID 50 (L): CB 40.955 40.955 41.161 -0.206 RESID 50 (L): H 7.224 7.224 7.669 -0.445 RESID 51 (R): N 119.645 119.645 123.911 -4.266 RESID 51 (R): CA 52.491 52.491 53.809 -1.318 RESID 51 (R): CB 33.816 33.816 35.183 -1.367 RESID 51 (R): H 8.678 8.678 8.457 0.221 RESID 52 (V): N 119.995 119.995 117.660 2.335 RESID 52 (V): HA 3.223 3.223 3.914 -0.691 RESID 52 (V): CA 64.218 64.218 63.935 0.283 RESID 52 (V): CB 30.149 30.149 31.530 -1.381 RESID 52 (V): H 8.482 8.482 8.224 0.258 RESID 53 (G): N 117.052 117.052 114.194 2.858 RESID 53 (G): CA 43.425 43.425 44.817 -1.392 RESID 53 (G): H 9.122 9.122 8.989 0.133 RESID 54 (D): N 124.203 124.203 121.518 2.685 RESID 54 (D): HA 4.833 4.833 4.982 -0.149 RESID 54 (D): CA 54.734 54.734 53.361 1.373 RESID 54 (D): CB 40.279 40.279 41.920 -1.641 RESID 54 (D): H 7.848 7.848 7.701 0.147 RESID 55 (Q): N 121.703 121.703 122.880 -1.177 RESID 55 (Q): HA 4.867 4.867 4.770 0.097 RESID 55 (Q): CA 53.526 53.526 55.305 -1.779 RESID 55 (Q): CB 29.032 29.032 29.501 -0.469 RESID 55 (Q): H 9.158 9.158 8.398 0.760 RESID 56 (L): N 124.733 124.733 127.383 -2.650 RESID 56 (L): HA 4.187 4.187 4.466 -0.279 RESID 56 (L): CA 55.195 55.195 54.600 0.595 RESID 56 (L): CB 42.013 42.013 42.150 -0.137 RESID 56 (L): H 8.770 8.770 8.738 0.033 RESID 57 (V): N 123.383 123.383 119.105 4.278 RESID 57 (V): HA 4.308 4.308 4.395 -0.087 RESID 57 (V): CA 63.143 63.143 62.024 1.119 RESID 57 (V): CB 32.635 32.635 33.007 -0.372 RESID 57 (V): H 8.889 8.889 8.061 0.828 RESID 58 (R): N 118.094 118.094 117.487 0.607 RESID 58 (R): HA 5.338 5.338 3.899 1.439 RESID 58 (R): CA 54.212 54.212 57.513 -3.301 RESID 58 (R): CB 34.613 34.613 29.551 5.062 RESID 58 (R): H 8.531 8.531 7.623 0.908 RESID 59 (F): N 123.332 123.332 115.866 7.466 RESID 59 (F): HA 4.935 4.935 4.687 0.248 RESID 59 (F): CA 56.856 56.856 56.607 0.249 RESID 59 (F): CB 42.971 42.971 42.039 0.931 RESID 59 (F): H 9.295 9.295 7.659 1.636 RESID 60 (A): N 127.537 127.537 124.963 2.574 RESID 60 (A): HA 3.587 3.587 4.104 -0.517 RESID 60 (A): CA 52.374 52.374 53.508 -1.134 RESID 60 (A): CB 15.473 15.473 18.838 -3.365 RESID 60 (A): H 8.356 8.356 8.775 -0.419 RESID 61 (G): N 103.058 103.058 105.515 -2.457 RESID 61 (G): CA 43.787 43.787 43.876 -0.089 RESID 61 (G): H 9.178 9.178 7.969 1.209 RESID 62 (Y): N 120.218 120.218 116.876 3.342 RESID 62 (Y): HA 4.630 4.630 4.170 0.461 RESID 62 (Y): CA 56.577 56.577 57.871 -1.294 RESID 62 (Y): CB 38.892 38.892 35.273 3.619 RESID 62 (Y): H 7.888 7.888 7.211 0.677 RESID 63 (T): N 120.933 120.933 111.488 9.445 RESID 63 (T): HA 4.479 4.479 4.736 -0.257 RESID 63 (T): CA 62.851 62.851 61.280 1.571 RESID 63 (T): CB 67.848 67.848 70.898 -3.050 RESID 63 (T): H 9.108 9.108 7.845 1.263 RESID 64 (V): N 121.039 121.039 122.206 -1.167 RESID 64 (V): HA 4.599 4.599 4.619 -0.020 RESID 64 (V): CA 58.867 58.867 59.900 -1.033 RESID 64 (V): CB 33.004 33.004 35.151 -2.147 RESID 64 (V): H 7.782 7.782 8.547 -0.765 RESID 65 (T): N 114.373 114.373 119.105 -4.732 RESID 65 (T): HA 4.452 4.452 4.216 0.236 RESID 65 (T): CA 60.536 60.536 64.639 -4.103 RESID 65 (T): CB 69.037 69.037 69.512 -0.475 RESID 65 (T): H 9.053 9.053 8.738 0.315 RESID 66 (E): N 115.766 115.766 117.564 -1.798 RESID 66 (E): HA 4.563 4.563 4.491 0.072 RESID 66 (E): CA 53.387 53.387 55.620 -2.233 RESID 66 (E): CB 31.565 31.565 31.257 0.308 RESID 66 (E): H 7.345 7.345 7.835 -0.490 RESID 67 (L): N 124.674 124.674 118.301 6.373 RESID 67 (L): HA 3.934 3.934 4.533 -0.599 RESID 67 (L): CA 57.535 57.535 57.893 -0.358 RESID 67 (L): CB 41.053 41.053 40.860 0.193 RESID 67 (L): H 8.906 8.906 8.400 0.506 RESID 68 (A): N 120.493 120.493 122.077 -1.584 RESID 68 (A): HA 4.136 4.136 3.948 0.188 RESID 68 (A): CA 54.674 54.674 55.018 -0.344 RESID 68 (A): CB 16.521 16.521 17.911 -1.390 RESID 68 (A): H 9.022 9.022 8.523 0.499 RESID 69 (A): N 119.695 119.695 121.773 -2.078 RESID 69 (A): HA 4.162 4.162 4.232 -0.070 RESID 69 (A): CA 54.020 54.020 54.692 -0.672 RESID 69 (A): CB 17.663 17.663 18.562 -0.899 RESID 69 (A): H 7.258 7.258 7.470 -0.212 RESID 70 (F): N 119.274 119.274 119.436 -0.162 RESID 70 (F): HA 3.959 3.959 4.133 -0.174 RESID 70 (F): CA 60.960 60.960 61.385 -0.425 RESID 70 (F): CB 38.432 38.432 39.484 -1.052 RESID 70 (F): H 7.769 7.769 7.692 0.077 RESID 71 (N): N 117.363 117.363 117.522 -0.159 RESID 71 (N): HA 4.102 4.102 4.494 -0.392 RESID 71 (N): CA 54.697 54.697 55.914 -1.217 RESID 71 (N): CB 36.073 36.073 38.617 -2.544 RESID 71 (N): H 8.801 8.801 8.682 0.119 RESID 72 (T): N 119.746 119.746 114.608 5.138 RESID 72 (T): HA 4.220 4.220 4.096 0.124 RESID 72 (T): CA 65.927 65.927 66.407 -0.480 RESID 72 (T): CB 67.600 67.600 68.745 -1.145 RESID 72 (T): H 8.109 8.109 8.160 -0.051 RESID 73 (V): N 123.156 123.156 123.233 -0.077 RESID 73 (V): HA 3.455 3.455 3.512 -0.057 RESID 73 (V): CA 66.156 66.156 66.155 0.001 RESID 73 (V): CB 30.336 30.336 30.544 -0.208 RESID 73 (V): H 7.744 7.744 8.070 -0.326 RESID 74 (V): N 120.420 120.420 119.177 1.243 RESID 74 (V): HA 3.366 3.366 3.456 -0.090 RESID 74 (V): CA 65.598 65.598 65.385 0.213 RESID 74 (V): CB 30.485 30.485 31.171 -0.685 RESID 74 (V): H 8.154 8.154 7.474 0.680 RESID 75 (A): N 120.206 120.206 121.943 -1.737 RESID 75 (A): HA 3.995 3.995 4.084 -0.089 RESID 75 (A): CA 53.999 53.999 55.100 -1.101 RESID 75 (A): CB 16.964 16.964 18.385 -1.421 RESID 75 (A): H 7.788 7.788 7.867 -0.079 RESID 76 (R): N 114.701 114.701 117.117 -2.416 RESID 76 (R): HA 4.085 4.085 4.199 -0.114 RESID 76 (R): CA 56.982 56.982 57.446 -0.464 RESID 76 (R): CB 30.684 30.684 29.843 0.841 RESID 76 (R): H 7.705 7.705 8.183 -0.478 RESID 77 (H): N 112.695 112.695 116.611 -3.916 RESID 77 (H): HA 4.810 4.810 4.457 0.353 RESID 77 (H): CA 56.161 56.161 56.805 -0.644 RESID 77 (H): CB 31.033 31.033 30.977 0.056 RESID 77 (H): H 8.123 8.123 7.930 0.193 RESID 78 (V): N 119.219 119.219 118.260 0.959 RESID 78 (V): HA 3.893 3.893 3.699 0.194 RESID 78 (V): CA 63.565 63.565 62.779 0.786 RESID 78 (V): CB 29.128 29.128 30.225 -1.097 RESID 78 (V): H 8.034 8.034 7.906 0.128 RESID 79 (R): N 126.908 126.908 123.331 3.577 RESID 79 (R): CA 51.361 51.361 53.910 -2.549 RESID 79 (R): CB 30.191 30.191 31.934 -1.743 RESID 79 (R): H 7.023 7.023 8.059 -1.036 RESID 80 (P): HA 4.025 4.025 4.382 -0.357 RESID 80 (P): CA 63.570 63.570 64.866 -1.296 RESID 80 (P): CB 31.212 31.212 32.092 -0.880 RESID 81 (S): N 115.039 115.039 111.486 3.553 RESID 81 (S): HA 4.047 4.047 4.513 -0.466 RESID 81 (S): CA 60.713 60.713 58.116 2.597 RESID 81 (S): H 8.210 8.210 7.747 0.463 RESID 82 (A): N 123.546 123.546 124.640 -1.094 RESID 82 (A): HA 4.346 4.346 4.432 -0.086 RESID 82 (A): CA 51.506 51.506 52.145 -0.639 RESID 82 (A): CB 19.095 19.095 19.739 -0.644 RESID 82 (A): H 7.770 7.770 7.414 0.356 RESID 83 (S): N 116.753 116.753 117.937 -1.184 RESID 83 (S): HA 5.129 5.129 4.811 0.318 RESID 83 (S): CA 56.582 56.582 57.416 -0.834 RESID 83 (S): CB 62.554 62.554 63.017 -0.463 RESID 83 (S): H 8.524 8.524 8.488 0.036 RESID 84 (I): N 126.985 126.985 125.772 1.213 RESID 84 (I): CA 54.786 54.786 57.532 -2.746 RESID 84 (I): CB 38.424 38.424 40.467 -2.043 RESID 84 (I): H 9.599 9.599 7.975 1.624 RESID 85 (P): HA 4.945 4.945 4.458 0.487 RESID 85 (P): CA 61.554 61.554 62.476 -0.922 RESID 85 (P): CB 31.427 31.427 31.197 0.230 RESID 86 (V): N 123.811 123.811 126.320 -2.509 RESID 86 (V): HA 4.849 4.849 4.254 0.595 RESID 86 (V): CA 59.773 59.773 61.194 -1.421 RESID 86 (V): CB 34.644 34.644 34.622 0.022 RESID 86 (V): H 9.033 9.033 7.901 1.132 RESID 87 (V): N 127.839 127.839 126.707 1.132 RESID 87 (V): HA 4.972 4.972 4.254 0.718 RESID 87 (V): CA 60.693 60.693 62.025 -1.332 RESID 87 (V): CB 32.418 32.418 31.870 0.548 RESID 87 (V): H 9.132 9.132 8.729 0.403 RESID 88 (F): N 127.301 127.301 128.091 -0.790 RESID 88 (F): HA 5.618 5.618 5.699 -0.081 RESID 88 (F): CA 54.211 54.211 55.139 -0.928 RESID 88 (F): CB 41.002 41.002 42.955 -1.953 RESID 88 (F): H 9.248 9.248 8.114 1.134 RESID 89 (S): N 113.734 113.734 117.725 -3.991 RESID 89 (S): HA 5.336 5.336 4.618 0.718 RESID 89 (S): CA 54.452 54.452 56.792 -2.340 RESID 89 (S): CB 64.474 64.474 66.205 -1.731 RESID 89 (S): H 9.689 9.689 8.095 1.594 RESID 90 (R): N 128.114 128.114 124.192 3.922 RESID 90 (R): HA 4.747 4.747 4.561 0.186 RESID 90 (R): CA 54.122 54.122 54.919 -0.797 RESID 90 (R): CB 32.336 32.336 31.514 0.822 RESID 90 (R): H 8.561 8.561 7.842 0.719 RESID 91 (D): N 129.790 129.790 124.884 4.906 RESID 91 (D): HA 4.269 4.269 4.482 -0.213 RESID 91 (D): CA 54.501 54.501 55.255 -0.754 RESID 91 (D): CB 39.081 39.081 38.755 0.326 RESID 91 (D): H 9.461 9.461 8.440 1.021 RESID 92 (G): N 102.404 102.404 104.422 -2.018 RESID 92 (G): CA 44.305 44.305 44.942 -0.637 RESID 92 (G): H 8.391 8.391 8.629 -0.238 RESID 93 (V): N 123.090 123.090 123.446 -0.356 RESID 93 (V): HA 4.002 4.002 3.751 0.251 RESID 93 (V): CA 61.266 61.266 63.260 -1.994 RESID 93 (V): CB 31.818 31.818 32.220 -0.402 RESID 93 (V): H 7.682 7.682 7.022 0.660 RESID 94 (V): N 128.414 128.414 127.548 0.866 RESID 94 (V): HA 4.134 4.134 4.038 0.096 RESID 94 (V): CA 62.340 62.340 61.191 1.149 RESID 94 (V): CB 30.116 30.116 32.618 -2.502 RESID 94 (V): H 8.400 8.400 8.179 0.221 RESID 95 (M): N 129.196 129.196 129.080 0.116 RESID 95 (M): HA 4.352 4.352 4.916 -0.564 RESID 95 (M): CA 53.674 53.674 54.068 -0.394 RESID 95 (M): CB 36.104 36.104 37.570 -1.466 RESID 95 (M): H 9.100 9.100 8.237 0.863 RESID 96 (S): N 111.540 111.540 115.944 -4.404 RESID 96 (S): HA 5.469 5.469 4.949 0.520 RESID 96 (S): CA 55.830 55.830 57.343 -1.514 RESID 96 (S): CB 65.471 65.471 65.152 0.319 RESID 96 (S): H 8.004 8.004 8.430 -0.426 RESID 97 (A): N 124.079 124.079 128.394 -4.315 RESID 97 (A): HA 4.788 4.788 4.792 -0.004 RESID 97 (A): CA 50.399 50.399 52.006 -1.607 RESID 97 (A): CB 22.544 22.544 22.022 0.522 RESID 97 (A): H 9.145 9.145 8.278 0.867 RESID 98 (T): N 117.342 117.342 118.720 -1.378 RESID 98 (T): HA 4.823 4.823 4.503 0.320 RESID 98 (T): CA 61.053 61.053 62.161 -1.108 RESID 98 (T): CB 69.913 69.913 69.304 0.609 RESID 98 (T): H 8.754 8.754 8.368 0.386 RESID 99 (I): N 125.689 125.689 129.194 -3.505 RESID 99 (I): HA 4.111 4.111 4.228 -0.117 RESID 99 (I): CA 59.369 59.369 60.993 -1.624 RESID 99 (I): CB 39.691 39.691 38.527 1.164 RESID 99 (I): H 8.868 8.868 8.164 0.704 RESID 100 (V): N 129.871 129.871 124.946 4.925 RESID 100 (V): HA 4.666 4.666 4.761 -0.095 RESID 100 (V): CA 60.867 60.867 59.826 1.041 RESID 100 (V): CB 29.610 29.610 30.955 -1.345 RESID 100 (V): H 8.818 8.818 8.498 0.320 RESID 101 (V): N 128.299 128.299 127.950 0.349 RESID 101 (V): HA 3.369 3.369 4.164 -0.795 RESID 101 (V): CA 64.327 64.327 62.230 2.097 RESID 101 (V): CB 30.974 30.974 32.101 -1.127 RESID 101 (V): H 8.795 8.795 7.689 1.106 RESID 102 (G): N 115.466 115.466 115.367 0.099 RESID 102 (G): CA 43.680 43.680 44.473 -0.793 RESID 102 (G): H 8.393 8.393 8.467 -0.074 RESID 103 (E): N 119.459 119.459 125.034 -5.575 RESID 103 (E): HA 4.955 4.955 4.716 0.239 RESID 103 (E): CA 54.746 54.746 54.744 0.002 RESID 103 (E): CB 32.201 32.201 29.253 2.948 RESID 103 (E): H 8.386 8.386 8.380 0.006 RESID 104 (L): N 123.881 123.881 120.401 3.480 RESID 104 (L): HA 4.700 4.700 4.528 0.172 RESID 104 (L): CA 52.567 52.567 54.120 -1.553 RESID 104 (L): CB 44.058 44.058 43.195 0.863 RESID 104 (L): H 8.735 8.735 7.876 0.859 N HA C CA CB H RESID 3 (T): -2.420 0.043 ----- -2.220 -1.515 0.279 RESID 4 (R): -1.494 ----- ----- ----- ----- 0.233 RESID 5 (P): ----- -0.239 ----- 2.560 -0.889 ----- RESID 6 (Y): 2.528 -0.028 ----- -1.886 0.597 -0.855 RESID 7 (L): 6.308 ----- ----- ----- 0.525 0.297 RESID 8 (G): ----- ----- ----- 0.545 ----- ----- RESID 9 (F): -2.536 0.306 ----- -0.160 -0.922 -0.431 RESID 10 (R): -2.598 -0.004 ----- -1.645 1.228 -0.337 RESID 11 (V): -3.404 0.267 ----- -2.785 -1.440 0.150 RESID 12 (A): -7.653 -0.256 ----- -1.271 1.064 0.579 RESID 13 (V): -2.751 0.336 ----- -0.156 -1.020 -0.061 RESID 14 (G): 1.861 ----- ----- -1.845 ----- 0.925 RESID 15 (R): -1.334 0.483 ----- -1.331 1.300 -0.088 RESID 16 (D): 1.213 -0.037 ----- -1.768 -1.844 0.138 RESID 17 (S): -0.253 0.009 ----- -0.654 -1.295 -0.070 RESID 18 (S): 3.335 0.376 ----- -2.193 0.148 0.237 RESID 19 (G): -0.164 ----- ----- -1.177 ----- 0.207 RESID 20 (C): 2.837 -0.514 ----- -0.202 -3.279 0.078 RESID 21 (T): 6.122 -0.025 ----- -0.345 -0.703 0.376 RESID 22 (T): -0.441 -0.245 ----- -0.748 0.586 0.503 RESID 23 (L): -1.234 -0.343 ----- -1.067 -2.724 0.612 RESID 24 (S): 0.137 0.443 ----- -1.945 0.498 0.555 RESID 25 (I): -4.424 -0.704 ----- 2.664 -2.078 0.034 RESID 26 (Q): 2.962 0.068 ----- -2.577 0.996 0.453 RESID 27 (E): 1.667 ----- ----- 0.375 -1.087 -0.416 RESID 28 (V): ----- 0.059 ----- 0.421 1.260 ----- RESID 29 (T): 5.539 -0.292 ----- 0.348 0.642 -0.494 RESID 30 (Q): 10.999 -1.087 ----- 3.513 -0.583 1.221 RESID 31 (T): 2.969 1.097 ----- -1.907 2.510 -0.072 RESID 32 (Y): 1.512 -0.170 ----- -1.675 -2.114 1.831 RESID 33 (T): 0.405 -0.141 ----- -1.236 -2.339 -0.880 RESID 34 (G): 4.985 ----- ----- -1.159 ----- 0.102 RESID 35 (S): -2.259 -0.174 ----- -1.946 -0.915 -0.282 RESID 36 (N): 0.629 -0.242 ----- -0.923 -2.195 0.282 RESID 37 (G): 4.579 ----- ----- -0.647 ----- 0.390 RESID 38 (G): -0.872 ----- ----- -0.878 ----- -0.005 RESID 39 (A): 1.909 -0.309 ----- -1.013 -0.844 -0.185 RESID 40 (D): 2.090 0.091 ----- -1.269 0.304 0.062 RESID 41 (L): 1.160 0.004 ----- -2.251 -2.529 0.546 RESID 42 (M): -2.058 0.481 ----- -2.353 0.473 0.211 RESID 43 (G): 1.434 ----- ----- -2.288 ----- 0.254 RESID 44 (P): ----- 0.146 ----- -2.982 0.606 ----- RESID 45 (A): -1.714 -0.213 ----- -0.895 -0.191 -0.166 RESID 46 (F): 3.703 -0.240 ----- 0.180 -0.288 0.324 RESID 47 (A): 2.221 -0.080 ----- -0.249 -0.906 1.192 RESID 48 (A): -1.093 0.030 ----- 0.120 -1.062 -0.353 RESID 49 (G): -4.260 ----- ----- -1.320 ----- -0.254 RESID 50 (L): -0.143 -0.559 ----- -1.273 -0.206 -0.445 RESID 51 (R): -4.266 ----- ----- -1.318 -1.367 0.221 RESID 52 (V): 2.335 -0.691 ----- 0.283 -1.381 0.258 RESID 53 (G): 2.858 ----- ----- -1.392 ----- 0.133 RESID 54 (D): 2.685 -0.149 ----- 1.373 -1.641 0.147 RESID 55 (Q): -1.177 0.097 ----- -1.779 -0.469 0.760 RESID 56 (L): -2.650 -0.279 ----- 0.595 -0.137 0.033 RESID 57 (V): 4.278 -0.087 ----- 1.119 -0.372 0.828 RESID 58 (R): 0.607 1.439 ----- -3.301 5.062 0.908 RESID 59 (F): 7.466 0.248 ----- 0.249 0.931 1.636 RESID 60 (A): 2.574 -0.517 ----- -1.134 -3.365 -0.419 RESID 61 (G): -2.457 ----- ----- -0.089 ----- 1.209 RESID 62 (Y): 3.342 0.461 ----- -1.294 3.619 0.677 RESID 63 (T): 9.445 -0.257 ----- 1.571 -3.050 1.263 RESID 64 (V): -1.167 -0.020 ----- -1.033 -2.147 -0.765 RESID 65 (T): -4.732 0.236 ----- -4.103 -0.475 0.315 RESID 66 (E): -1.798 0.072 ----- -2.233 0.308 -0.490 RESID 67 (L): 6.373 -0.599 ----- -0.358 0.193 0.506 RESID 68 (A): -1.584 0.188 ----- -0.344 -1.390 0.499 RESID 69 (A): -2.078 -0.070 ----- -0.672 -0.899 -0.212 RESID 70 (F): -0.162 -0.174 ----- -0.425 -1.052 0.077 RESID 71 (N): -0.159 -0.392 ----- -1.217 -2.544 0.119 RESID 72 (T): 5.138 0.124 ----- -0.480 -1.145 -0.051 RESID 73 (V): -0.077 -0.057 ----- 0.001 -0.208 -0.326 RESID 74 (V): 1.243 -0.090 ----- 0.213 -0.685 0.680 RESID 75 (A): -1.737 -0.089 ----- -1.101 -1.421 -0.079 RESID 76 (R): -2.416 -0.114 ----- -0.464 0.841 -0.478 RESID 77 (H): -3.916 0.353 ----- -0.644 0.056 0.193 RESID 78 (V): 0.959 0.194 ----- 0.786 -1.097 0.128 RESID 79 (R): 3.577 ----- ----- -2.549 -1.743 -1.036 RESID 80 (P): ----- -0.357 ----- -1.296 -0.880 ----- RESID 81 (S): 3.553 -0.466 ----- 2.597 ----- 0.463 RESID 82 (A): -1.094 -0.086 ----- -0.639 -0.644 0.356 RESID 83 (S): -1.184 0.318 ----- -0.834 -0.463 0.036 RESID 84 (I): 1.213 ----- ----- -2.746 -2.043 1.624 RESID 85 (P): ----- 0.487 ----- -0.922 0.230 ----- RESID 86 (V): -2.509 0.595 ----- -1.421 0.022 1.132 RESID 87 (V): 1.132 0.718 ----- -1.332 0.548 0.403 RESID 88 (F): -0.790 -0.081 ----- -0.928 -1.953 1.134 RESID 89 (S): -3.991 0.718 ----- -2.340 -1.731 1.594 RESID 90 (R): 3.922 0.186 ----- -0.797 0.822 0.719 RESID 91 (D): 4.906 -0.213 ----- -0.754 0.326 1.021 RESID 92 (G): -2.018 ----- ----- -0.637 ----- -0.238 RESID 93 (V): -0.356 0.251 ----- -1.994 -0.402 0.660 RESID 94 (V): 0.866 0.096 ----- 1.149 -2.502 0.221 RESID 95 (M): 0.116 -0.564 ----- -0.394 -1.466 0.863 RESID 96 (S): -4.404 0.520 ----- -1.514 0.319 -0.426 RESID 97 (A): -4.315 -0.004 ----- -1.607 0.522 0.867 RESID 98 (T): -1.378 0.320 ----- -1.108 0.609 0.386 RESID 99 (I): -3.505 -0.117 ----- -1.624 1.164 0.704 RESID 100 (V): 4.925 -0.095 ----- 1.041 -1.345 0.320 RESID 101 (V): 0.349 -0.795 ----- 2.097 -1.127 1.106 RESID 102 (G): 0.099 ----- ----- -0.793 ----- -0.074 RESID 103 (E): -5.575 0.239 ----- 0.002 2.948 0.006 RESID 104 (L): 3.480 0.172 ----- -1.553 0.863 0.859 DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 97 Average Difference: -0.474 +/- 3.341 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 107 Average Difference: -0.002 +/- 0.406 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: 1.526 ppm Count: 101 Average Difference: 0.785 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 89 Average Difference: 0.475 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 97 Average Difference: -0.284 +/- 0.575 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 124.162 -1.551 RESID 2 (L): HA 4.392 4.392 4.644 -0.252 RESID 2 (L): CA 54.332 54.332 54.499 -0.167 RESID 2 (L): CB 41.317 41.317 42.152 -0.835 RESID 2 (L): H 8.535 8.535 8.527 0.008 RESID 3 (T): N 112.475 112.475 114.915 -2.440 RESID 3 (T): HA 4.777 4.777 4.608 0.169 RESID 3 (T): CA 59.259 59.259 61.342 -2.083 RESID 3 (T): CB 70.185 70.185 70.108 0.077 RESID 3 (T): H 7.903 7.903 7.902 0.001 RESID 4 (R): N 120.183 120.183 118.067 2.116 RESID 4 (R): H 8.809 8.809 8.608 0.201 RESID 5 (P): HA 4.372 4.372 4.545 -0.173 RESID 5 (P): CA 65.017 65.017 63.320 1.697 RESID 5 (P): CB 31.588 31.588 30.666 0.922 RESID 6 (Y): N 120.727 120.727 122.868 -2.141 RESID 6 (Y): HA 4.634 4.634 4.197 0.437 RESID 6 (Y): CA 56.076 56.076 55.555 0.521 RESID 6 (Y): CB 41.054 41.054 39.330 1.724 RESID 6 (Y): H 7.530 7.530 7.865 -0.335 RESID 7 (L): N 126.575 126.575 122.306 4.269 RESID 7 (L): CB 42.407 42.407 43.153 -0.746 RESID 7 (L): H 8.500 8.500 8.250 0.250 RESID 8 (G): CA 45.707 45.707 45.199 0.508 RESID 9 (F): N 114.612 114.612 124.883 -10.271 RESID 9 (F): HA 5.358 5.358 4.810 0.548 RESID 9 (F): CA 55.262 55.262 55.298 -0.036 RESID 9 (F): CB 39.454 39.454 40.145 -0.691 RESID 9 (F): H 7.102 7.102 7.006 0.096 RESID 10 (R): N 117.800 117.800 120.330 -2.530 RESID 10 (R): HA 4.671 4.671 4.816 -0.145 RESID 10 (R): CA 53.399 53.399 55.252 -1.853 RESID 10 (R): CB 33.815 33.815 32.194 1.621 RESID 10 (R): H 8.206 8.206 8.612 -0.406 RESID 11 (V): N 117.216 117.216 117.260 -0.044 RESID 11 (V): HA 5.167 5.167 5.191 -0.024 RESID 11 (V): CA 58.190 58.190 61.024 -2.834 RESID 11 (V): CB 33.875 33.875 35.200 -1.325 RESID 11 (V): H 8.601 8.601 8.482 0.119 RESID 12 (A): N 123.025 123.025 129.989 -6.964 RESID 12 (A): HA 4.580 4.580 4.823 -0.243 RESID 12 (A): CA 49.543 49.543 50.775 -1.232 RESID 12 (A): CB 21.782 21.782 20.182 1.600 RESID 12 (A): H 8.861 8.861 8.170 0.691 RESID 13 (V): N 121.395 121.395 124.183 -2.788 RESID 13 (V): HA 4.551 4.551 4.094 0.457 RESID 13 (V): CA 61.283 61.283 62.205 -0.922 RESID 13 (V): CB 31.694 31.694 32.041 -0.347 RESID 13 (V): H 8.585 8.585 8.762 -0.177 RESID 14 (G): N 117.546 117.546 116.694 0.852 RESID 14 (G): CA 43.384 43.384 45.281 -1.897 RESID 14 (G): H 8.789 8.789 8.161 0.628 RESID 15 (R): N 120.075 120.075 120.525 -0.450 RESID 15 (R): HA 5.110 5.110 4.732 0.378 RESID 15 (R): CA 53.893 53.893 54.492 -0.599 RESID 15 (R): CB 32.756 32.756 31.920 0.836 RESID 15 (R): H 8.299 8.299 8.376 -0.077 RESID 16 (D): N 123.872 123.872 120.667 3.205 RESID 16 (D): HA 4.745 4.745 4.730 0.015 RESID 16 (D): CA 51.371 51.371 52.686 -1.315 RESID 16 (D): CB 40.752 40.752 41.835 -1.083 RESID 16 (D): H 8.619 8.619 8.498 0.121 RESID 17 (S): N 114.309 114.309 113.897 0.412 RESID 17 (S): HA 4.196 4.196 4.211 -0.015 RESID 17 (S): CA 59.950 59.950 60.680 -0.730 RESID 17 (S): CB 61.825 61.825 63.500 -1.675 RESID 17 (S): H 8.624 8.624 8.552 0.072 RESID 18 (S): N 117.903 117.903 116.353 1.550 RESID 18 (S): HA 4.597 4.597 4.406 0.191 RESID 18 (S): CA 57.732 57.732 58.661 -0.929 RESID 18 (S): CB 63.470 63.470 64.513 -1.043 RESID 18 (S): H 8.385 8.385 7.731 0.654 RESID 19 (G): N 109.883 109.883 109.612 0.271 RESID 19 (G): CA 44.171 44.171 44.776 -0.605 RESID 19 (G): H 8.214 8.214 8.402 -0.188 RESID 20 (C): N 122.167 122.167 118.841 3.326 RESID 20 (C): HA 4.488 4.488 4.598 -0.110 RESID 20 (C): CA 58.037 58.037 58.123 -0.086 RESID 20 (C): CB 26.685 26.685 28.758 -2.073 RESID 20 (C): H 8.286 8.286 8.288 -0.002 RESID 21 (T): N 119.387 119.387 114.679 4.708 RESID 21 (T): HA 4.764 4.764 4.140 0.624 RESID 21 (T): CA 61.953 61.953 63.411 -1.458 RESID 21 (T): CB 68.795 68.795 67.194 1.601 RESID 21 (T): H 8.626 8.626 7.762 0.864 RESID 22 (T): N 116.611 116.611 116.250 0.361 RESID 22 (T): HA 4.513 4.513 4.709 -0.196 RESID 22 (T): CA 58.918 58.918 60.188 -1.270 RESID 22 (T): CB 71.128 71.128 70.837 0.291 RESID 22 (T): H 8.343 8.343 7.715 0.628 RESID 23 (L): N 122.893 122.893 124.727 -1.834 RESID 23 (L): HA 4.932 4.932 4.951 -0.019 RESID 23 (L): CA 52.487 52.487 53.775 -1.288 RESID 23 (L): CB 42.265 42.265 43.996 -1.731 RESID 23 (L): H 9.157 9.157 8.725 0.432 RESID 24 (S): N 116.771 116.771 115.114 1.657 RESID 24 (S): HA 5.173 5.173 4.724 0.449 RESID 24 (S): CA 55.247 55.247 56.764 -1.518 RESID 24 (S): CB 64.841 64.841 64.426 0.415 RESID 24 (S): H 8.656 8.656 8.064 0.592 RESID 25 (I): N 122.747 122.747 127.412 -4.665 RESID 25 (I): HA 4.031 4.031 4.712 -0.681 RESID 25 (I): CA 61.270 61.270 58.739 2.531 RESID 25 (I): CB 34.649 34.649 36.328 -1.679 RESID 25 (I): H 9.023 9.023 8.389 0.634 RESID 26 (Q): N 129.779 129.779 126.567 3.212 RESID 26 (Q): HA 4.429 4.429 4.242 0.187 RESID 26 (Q): CA 54.587 54.587 57.740 -3.153 RESID 26 (Q): CB 30.276 30.276 29.419 0.857 RESID 26 (Q): H 9.093 9.093 8.352 0.741 RESID 27 (E): N 118.722 118.722 116.928 1.794 RESID 27 (E): CA 54.964 54.964 54.431 0.533 RESID 27 (E): CB 33.022 33.022 32.879 0.143 RESID 27 (E): H 7.479 7.479 7.782 -0.303 RESID 28 (V): HA 4.443 4.443 4.477 -0.034 RESID 28 (V): CA 61.155 61.155 60.578 0.577 RESID 28 (V): CB 33.680 33.680 31.709 1.972 RESID 29 (T): N 124.459 124.459 118.881 5.578 RESID 29 (T): HA 4.183 4.183 4.289 -0.106 RESID 29 (T): CA 62.474 62.474 62.537 -0.063 RESID 29 (T): CB 68.811 68.811 68.521 0.290 RESID 29 (T): H 8.009 8.009 8.758 -0.749 RESID 30 (Q): N 130.053 130.053 118.428 11.625 RESID 30 (Q): HA 3.522 3.522 4.682 -1.160 RESID 30 (Q): CA 58.886 58.886 55.782 3.104 RESID 30 (Q): CB 27.305 27.305 28.263 -0.958 RESID 30 (Q): H 9.321 9.321 8.295 1.026 RESID 31 (T): N 111.234 111.234 111.050 0.184 RESID 31 (T): HA 5.509 5.509 4.590 0.919 RESID 31 (T): CA 58.798 58.798 61.067 -2.269 RESID 31 (T): CB 71.374 71.374 69.111 2.263 RESID 31 (T): H 7.630 7.630 7.674 -0.044 RESID 32 (Y): N 121.998 121.998 119.188 2.810 RESID 32 (Y): HA 4.803 4.803 5.004 -0.201 RESID 32 (Y): CA 54.799 54.799 55.840 -1.041 RESID 32 (Y): CB 39.718 39.718 41.133 -1.415 RESID 32 (Y): H 9.359 9.359 7.747 1.612 RESID 33 (T): N 114.039 114.039 112.848 1.191 RESID 33 (T): HA 4.390 4.390 4.163 0.227 RESID 33 (T): CA 59.896 59.896 60.857 -0.961 RESID 33 (T): CB 69.135 69.135 71.439 -2.304 RESID 33 (T): H 7.985 7.985 8.131 -0.146 RESID 34 (G): N 113.445 113.445 108.287 5.158 RESID 34 (G): CA 44.072 44.072 45.058 -0.986 RESID 34 (G): H 8.698 8.698 8.366 0.332 RESID 35 (S): N 113.837 113.837 116.265 -2.428 RESID 35 (S): HA 4.264 4.264 4.502 -0.238 RESID 35 (S): CA 57.651 57.651 58.577 -0.926 RESID 35 (S): CB 63.056 63.056 64.795 -1.739 RESID 35 (S): H 8.039 8.039 8.572 -0.533 RESID 36 (N): N 119.749 119.749 117.950 1.799 RESID 36 (N): HA 4.584 4.584 4.866 -0.282 RESID 36 (N): CA 52.781 52.781 53.617 -0.836 RESID 36 (N): CB 37.186 37.186 39.731 -2.546 RESID 36 (N): H 8.767 8.767 8.429 0.338 RESID 37 (G): N 110.628 110.628 107.910 2.718 RESID 37 (G): CA 44.585 44.585 45.787 -1.202 RESID 37 (G): H 8.496 8.496 7.929 0.567 RESID 38 (G): N 108.654 108.654 107.941 0.713 RESID 38 (G): CA 44.100 44.100 43.844 0.256 RESID 38 (G): H 7.955 7.955 7.665 0.290 RESID 39 (A): N 123.326 123.326 120.930 2.396 RESID 39 (A): HA 4.211 4.211 4.692 -0.481 RESID 39 (A): CA 50.838 50.838 51.284 -0.446 RESID 39 (A): CB 18.729 18.729 21.765 -3.036 RESID 39 (A): H 8.028 8.028 7.718 0.310 RESID 40 (D): N 119.573 119.573 119.367 0.206 RESID 40 (D): HA 4.387 4.387 4.422 -0.035 RESID 40 (D): CA 53.994 53.994 55.259 -1.265 RESID 40 (D): CB 39.627 39.627 40.508 -0.881 RESID 40 (D): H 8.261 8.261 8.499 -0.238 RESID 41 (L): N 123.899 123.899 125.908 -2.009 RESID 41 (L): HA 4.442 4.442 4.412 0.030 RESID 41 (L): CA 52.221 52.221 54.646 -2.425 RESID 41 (L): CB 43.009 43.009 43.069 -0.060 RESID 41 (L): H 8.663 8.663 8.314 0.349 RESID 42 (M): N 119.684 119.684 118.083 1.601 RESID 42 (M): HA 4.730 4.730 4.127 0.603 RESID 42 (M): CA 54.695 54.695 56.699 -2.003 RESID 42 (M): CB 32.194 32.194 30.996 1.198 RESID 42 (M): H 8.553 8.553 7.776 0.777 RESID 43 (G): N 113.052 113.052 110.116 2.936 RESID 43 (G): CA 43.378 43.378 46.368 -2.990 RESID 43 (G): H 8.618 8.618 8.521 0.097 RESID 44 (P): HA 4.720 4.720 4.823 -0.103 RESID 44 (P): CA 61.231 61.231 64.198 -2.967 RESID 44 (P): CB 31.953 31.953 31.535 0.418 RESID 45 (A): N 120.693 120.693 123.269 -2.576 RESID 45 (A): HA 3.984 3.984 4.137 -0.153 RESID 45 (A): CA 53.804 53.804 54.939 -1.135 RESID 45 (A): CB 17.967 17.967 17.927 0.040 RESID 45 (A): H 7.524 7.524 7.738 -0.214 RESID 46 (F): N 122.306 122.306 119.057 3.249 RESID 46 (F): HA 3.962 3.962 4.124 -0.162 RESID 46 (F): CA 60.326 60.326 61.313 -0.987 RESID 46 (F): CB 38.620 38.620 38.736 -0.116 RESID 46 (F): H 8.603 8.603 8.429 0.174 RESID 47 (A): N 123.253 123.253 120.845 2.408 RESID 47 (A): HA 4.088 4.088 4.138 -0.050 RESID 47 (A): CA 53.951 53.951 54.443 -0.492 RESID 47 (A): CB 17.647 17.647 18.259 -0.612 RESID 47 (A): H 9.199 9.199 7.709 1.490 RESID 48 (A): N 117.571 117.571 119.302 -1.731 RESID 48 (A): HA 4.303 4.303 4.352 -0.049 RESID 48 (A): CA 51.687 51.687 51.718 -0.030 RESID 48 (A): CB 18.772 18.772 19.960 -1.188 RESID 48 (A): H 7.262 7.262 7.569 -0.307 RESID 49 (G): N 103.229 103.229 107.882 -4.653 RESID 49 (G): CA 43.619 43.619 44.953 -1.334 RESID 49 (G): H 7.461 7.461 7.837 -0.376 RESID 50 (L): N 120.470 120.470 121.257 -0.787 RESID 50 (L): HA 3.518 3.518 4.274 -0.756 RESID 50 (L): CA 54.412 54.412 55.011 -0.599 RESID 50 (L): CB 40.955 40.955 41.643 -0.688 RESID 50 (L): H 7.224 7.224 7.504 -0.280 RESID 51 (R): N 119.645 119.645 123.886 -4.241 RESID 51 (R): CA 52.491 52.491 54.027 -1.536 RESID 51 (R): CB 33.816 33.816 34.136 -0.320 RESID 51 (R): H 8.678 8.678 7.942 0.736 RESID 52 (V): N 119.995 119.995 118.597 1.398 RESID 52 (V): HA 3.223 3.223 3.779 -0.556 RESID 52 (V): CA 64.218 64.218 62.020 2.198 RESID 52 (V): CB 30.149 30.149 30.668 -0.519 RESID 52 (V): H 8.482 8.482 8.124 0.358 RESID 53 (G): N 117.052 117.052 115.291 1.761 RESID 53 (G): CA 43.425 43.425 44.883 -1.458 RESID 53 (G): H 9.122 9.122 8.926 0.196 RESID 54 (D): N 124.203 124.203 121.853 2.350 RESID 54 (D): HA 4.833 4.833 4.918 -0.085 RESID 54 (D): CA 54.734 54.734 53.556 1.178 RESID 54 (D): CB 40.279 40.279 41.424 -1.145 RESID 54 (D): H 7.848 7.848 7.653 0.195 RESID 55 (Q): N 121.703 121.703 124.209 -2.506 RESID 55 (Q): HA 4.867 4.867 4.585 0.282 RESID 55 (Q): CA 53.526 53.526 55.307 -1.781 RESID 55 (Q): CB 29.032 29.032 29.507 -0.475 RESID 55 (Q): H 9.158 9.158 8.287 0.871 RESID 56 (L): N 124.733 124.733 127.097 -2.364 RESID 56 (L): HA 4.187 4.187 4.309 -0.122 RESID 56 (L): CA 55.195 55.195 55.311 -0.116 RESID 56 (L): CB 42.013 42.013 41.926 0.087 RESID 56 (L): H 8.770 8.770 8.789 -0.019 RESID 57 (V): N 123.383 123.383 123.913 -0.530 RESID 57 (V): HA 4.308 4.308 4.055 0.253 RESID 57 (V): CA 63.143 63.143 63.938 -0.795 RESID 57 (V): CB 32.635 32.635 32.381 0.254 RESID 57 (V): H 8.889 8.889 8.126 0.763 RESID 58 (R): N 118.094 118.094 117.063 1.031 RESID 58 (R): HA 5.338 5.338 4.012 1.326 RESID 58 (R): CA 54.212 54.212 58.783 -4.572 RESID 58 (R): CB 34.613 34.613 29.531 5.082 RESID 58 (R): H 8.531 8.531 8.386 0.145 RESID 59 (F): N 123.332 123.332 119.747 3.585 RESID 59 (F): HA 4.935 4.935 4.749 0.186 RESID 59 (F): CA 56.856 56.856 55.837 1.019 RESID 59 (F): CB 42.971 42.971 40.587 2.384 RESID 59 (F): H 9.295 9.295 8.321 0.974 RESID 60 (A): N 127.537 127.537 126.857 0.680 RESID 60 (A): HA 3.587 3.587 3.767 -0.180 RESID 60 (A): CA 52.374 52.374 53.207 -0.833 RESID 60 (A): CB 15.473 15.473 17.817 -2.344 RESID 60 (A): H 8.356 8.356 7.780 0.576 RESID 61 (G): N 103.058 103.058 102.841 0.217 RESID 61 (G): CA 43.787 43.787 44.613 -0.826 RESID 61 (G): H 9.178 9.178 7.285 1.893 RESID 62 (Y): N 120.218 120.218 116.271 3.947 RESID 62 (Y): HA 4.630 4.630 4.070 0.560 RESID 62 (Y): CA 56.577 56.577 58.859 -2.282 RESID 62 (Y): CB 38.892 38.892 35.090 3.802 RESID 62 (Y): H 7.888 7.888 7.131 0.757 RESID 63 (T): N 120.933 120.933 111.442 9.491 RESID 63 (T): HA 4.479 4.479 5.011 -0.532 RESID 63 (T): CA 62.851 62.851 60.706 2.146 RESID 63 (T): CB 67.848 67.848 71.578 -3.730 RESID 63 (T): H 9.108 9.108 7.547 1.561 RESID 64 (V): N 121.039 121.039 125.896 -4.857 RESID 64 (V): HA 4.599 4.599 4.541 0.058 RESID 64 (V): CA 58.867 58.867 60.432 -1.565 RESID 64 (V): CB 33.004 33.004 34.368 -1.364 RESID 64 (V): H 7.782 7.782 8.506 -0.724 RESID 65 (T): N 114.373 114.373 119.455 -5.082 RESID 65 (T): HA 4.452 4.452 4.393 0.059 RESID 65 (T): CA 60.536 60.536 63.344 -2.808 RESID 65 (T): CB 69.037 69.037 69.213 -0.176 RESID 65 (T): H 9.053 9.053 8.212 0.841 RESID 66 (E): N 115.766 115.766 118.155 -2.389 RESID 66 (E): HA 4.563 4.563 4.538 0.025 RESID 66 (E): CA 53.387 53.387 55.861 -2.474 RESID 66 (E): CB 31.565 31.565 30.625 0.940 RESID 66 (E): H 7.345 7.345 7.687 -0.342 RESID 67 (L): N 124.674 124.674 115.951 8.723 RESID 67 (L): HA 3.934 3.934 4.562 -0.628 RESID 67 (L): CA 57.535 57.535 57.266 0.269 RESID 67 (L): CB 41.053 41.053 41.505 -0.452 RESID 67 (L): H 8.906 8.906 8.642 0.264 RESID 68 (A): N 120.493 120.493 121.556 -1.063 RESID 68 (A): HA 4.136 4.136 3.906 0.230 RESID 68 (A): CA 54.674 54.674 54.856 -0.182 RESID 68 (A): CB 16.521 16.521 17.865 -1.344 RESID 68 (A): H 9.022 9.022 7.965 1.057 RESID 69 (A): N 119.695 119.695 120.893 -1.198 RESID 69 (A): HA 4.162 4.162 4.147 0.015 RESID 69 (A): CA 54.020 54.020 54.618 -0.598 RESID 69 (A): CB 17.663 17.663 18.611 -0.948 RESID 69 (A): H 7.258 7.258 7.637 -0.379 RESID 70 (F): N 119.274 119.274 119.561 -0.287 RESID 70 (F): HA 3.959 3.959 4.177 -0.218 RESID 70 (F): CA 60.960 60.960 61.374 -0.414 RESID 70 (F): CB 38.432 38.432 39.330 -0.898 RESID 70 (F): H 7.769 7.769 7.460 0.309 RESID 71 (N): N 117.363 117.363 118.336 -0.973 RESID 71 (N): HA 4.102 4.102 4.465 -0.363 RESID 71 (N): CA 54.697 54.697 56.069 -1.372 RESID 71 (N): CB 36.073 36.073 38.358 -2.285 RESID 71 (N): H 8.801 8.801 8.302 0.499 RESID 72 (T): N 119.746 119.746 115.207 4.539 RESID 72 (T): HA 4.220 4.220 3.971 0.249 RESID 72 (T): CA 65.927 65.927 66.141 -0.214 RESID 72 (T): CB 67.600 67.600 68.822 -1.222 RESID 72 (T): H 8.109 8.109 7.584 0.525 RESID 73 (V): N 123.156 123.156 123.063 0.093 RESID 73 (V): HA 3.455 3.455 3.392 0.063 RESID 73 (V): CA 66.156 66.156 66.602 -0.446 RESID 73 (V): CB 30.336 30.336 30.947 -0.611 RESID 73 (V): H 7.744 7.744 7.815 -0.071 RESID 74 (V): N 120.420 120.420 118.955 1.465 RESID 74 (V): HA 3.366 3.366 3.547 -0.181 RESID 74 (V): CA 65.598 65.598 66.295 -0.697 RESID 74 (V): CB 30.485 30.485 31.557 -1.072 RESID 74 (V): H 8.154 8.154 7.871 0.283 RESID 75 (A): N 120.206 120.206 121.628 -1.422 RESID 75 (A): HA 3.995 3.995 4.072 -0.077 RESID 75 (A): CA 53.999 53.999 54.570 -0.571 RESID 75 (A): CB 16.964 16.964 18.429 -1.465 RESID 75 (A): H 7.788 7.788 7.814 -0.026 RESID 76 (R): N 114.701 114.701 117.087 -2.386 RESID 76 (R): HA 4.085 4.085 4.041 0.044 RESID 76 (R): CA 56.982 56.982 57.416 -0.434 RESID 76 (R): CB 30.684 30.684 30.042 0.642 RESID 76 (R): H 7.705 7.705 7.927 -0.222 RESID 77 (H): N 112.695 112.695 118.687 -5.992 RESID 77 (H): HA 4.810 4.810 4.614 0.196 RESID 77 (H): CA 56.161 56.161 54.992 1.169 RESID 77 (H): CB 31.033 31.033 28.606 2.427 RESID 77 (H): H 8.123 8.123 7.768 0.355 RESID 78 (V): N 119.219 119.219 121.254 -2.035 RESID 78 (V): HA 3.893 3.893 4.207 -0.314 RESID 78 (V): CA 63.565 63.565 61.403 2.162 RESID 78 (V): CB 29.128 29.128 31.822 -2.694 RESID 78 (V): H 8.034 8.034 7.881 0.153 RESID 79 (R): N 126.908 126.908 122.975 3.933 RESID 79 (R): CA 51.361 51.361 54.608 -3.247 RESID 79 (R): CB 30.191 30.191 31.307 -1.116 RESID 79 (R): H 7.023 7.023 7.906 -0.883 RESID 80 (P): HA 4.025 4.025 4.348 -0.323 RESID 80 (P): CA 63.570 63.570 64.380 -0.810 RESID 80 (P): CB 31.212 31.212 32.074 -0.862 RESID 81 (S): N 115.039 115.039 112.094 2.945 RESID 81 (S): HA 4.047 4.047 4.509 -0.462 RESID 81 (S): CA 60.713 60.713 58.268 2.445 RESID 81 (S): H 8.210 8.210 7.669 0.541 RESID 82 (A): N 123.546 123.546 124.832 -1.286 RESID 82 (A): HA 4.346 4.346 4.677 -0.331 RESID 82 (A): CA 51.506 51.506 50.822 0.684 RESID 82 (A): CB 19.095 19.095 20.514 -1.419 RESID 82 (A): H 7.770 7.770 7.677 0.093 RESID 83 (S): N 116.753 116.753 119.604 -2.851 RESID 83 (S): HA 5.129 5.129 4.748 0.381 RESID 83 (S): CA 56.582 56.582 57.962 -1.381 RESID 83 (S): CB 62.554 62.554 63.028 -0.474 RESID 83 (S): H 8.524 8.524 8.634 -0.110 RESID 84 (I): N 126.985 126.985 127.326 -0.341 RESID 84 (I): CA 54.786 54.786 57.977 -3.192 RESID 84 (I): CB 38.424 38.424 39.099 -0.675 RESID 84 (I): H 9.599 9.599 7.860 1.739 RESID 85 (P): HA 4.945 4.945 4.483 0.462 RESID 85 (P): CA 61.554 61.554 62.663 -1.109 RESID 85 (P): CB 31.427 31.427 31.036 0.391 RESID 86 (V): N 123.811 123.811 126.208 -2.397 RESID 86 (V): HA 4.849 4.849 4.414 0.435 RESID 86 (V): CA 59.773 59.773 61.177 -1.404 RESID 86 (V): CB 34.644 34.644 34.282 0.362 RESID 86 (V): H 9.033 9.033 7.876 1.157 RESID 87 (V): N 127.839 127.839 122.897 4.942 RESID 87 (V): HA 4.972 4.972 4.478 0.494 RESID 87 (V): CA 60.693 60.693 61.422 -0.729 RESID 87 (V): CB 32.418 32.418 32.000 0.418 RESID 87 (V): H 9.132 9.132 8.437 0.695 RESID 88 (F): N 127.301 127.301 124.604 2.697 RESID 88 (F): HA 5.618 5.618 5.795 -0.177 RESID 88 (F): CA 54.211 54.211 54.336 -0.125 RESID 88 (F): CB 41.002 41.002 41.884 -0.882 RESID 88 (F): H 9.248 9.248 8.031 1.217 RESID 89 (S): N 113.734 113.734 114.728 -0.994 RESID 89 (S): HA 5.336 5.336 5.021 0.315 RESID 89 (S): CA 54.452 54.452 57.191 -2.739 RESID 89 (S): CB 64.474 64.474 66.478 -2.004 RESID 89 (S): H 9.689 9.689 8.224 1.465 RESID 90 (R): N 128.114 128.114 124.294 3.820 RESID 90 (R): HA 4.747 4.747 4.523 0.224 RESID 90 (R): CA 54.122 54.122 55.453 -1.331 RESID 90 (R): CB 32.336 32.336 30.907 1.429 RESID 90 (R): H 8.561 8.561 8.242 0.319 RESID 91 (D): N 129.790 129.790 125.114 4.676 RESID 91 (D): HA 4.269 4.269 4.375 -0.106 RESID 91 (D): CA 54.501 54.501 55.328 -0.827 RESID 91 (D): CB 39.081 39.081 38.664 0.417 RESID 91 (D): H 9.461 9.461 9.576 -0.115 RESID 92 (G): N 102.404 102.404 103.655 -1.251 RESID 92 (G): CA 44.305 44.305 45.030 -0.725 RESID 92 (G): H 8.391 8.391 8.456 -0.065 RESID 93 (V): N 123.090 123.090 121.624 1.466 RESID 93 (V): HA 4.002 4.002 3.817 0.185 RESID 93 (V): CA 61.266 61.266 63.034 -1.768 RESID 93 (V): CB 31.818 31.818 32.533 -0.715 RESID 93 (V): H 7.682 7.682 7.052 0.630 RESID 94 (V): N 128.414 128.414 126.627 1.787 RESID 94 (V): HA 4.134 4.134 4.185 -0.051 RESID 94 (V): CA 62.340 62.340 60.995 1.345 RESID 94 (V): CB 30.116 30.116 33.041 -2.925 RESID 94 (V): H 8.400 8.400 8.071 0.329 RESID 95 (M): N 129.196 129.196 129.152 0.044 RESID 95 (M): HA 4.352 4.352 4.791 -0.439 RESID 95 (M): CA 53.674 53.674 53.389 0.285 RESID 95 (M): CB 36.104 36.104 36.899 -0.795 RESID 95 (M): H 9.100 9.100 8.047 1.053 RESID 96 (S): N 111.540 111.540 116.358 -4.818 RESID 96 (S): HA 5.469 5.469 4.812 0.657 RESID 96 (S): CA 55.830 55.830 57.166 -1.336 RESID 96 (S): CB 65.471 65.471 64.580 0.891 RESID 96 (S): H 8.004 8.004 8.337 -0.333 RESID 97 (A): N 124.079 124.079 128.498 -4.419 RESID 97 (A): HA 4.788 4.788 4.776 0.012 RESID 97 (A): CA 50.399 50.399 51.829 -1.430 RESID 97 (A): CB 22.544 22.544 22.129 0.415 RESID 97 (A): H 9.145 9.145 8.322 0.823 RESID 98 (T): N 117.342 117.342 117.635 -0.293 RESID 98 (T): HA 4.823 4.823 4.625 0.198 RESID 98 (T): CA 61.053 61.053 61.197 -0.144 RESID 98 (T): CB 69.913 69.913 69.672 0.241 RESID 98 (T): H 8.754 8.754 8.427 0.327 RESID 99 (I): N 125.689 125.689 126.465 -0.776 RESID 99 (I): HA 4.111 4.111 4.557 -0.446 RESID 99 (I): CA 59.369 59.369 59.804 -0.435 RESID 99 (I): CB 39.691 39.691 39.689 0.002 RESID 99 (I): H 8.868 8.868 7.969 0.899 RESID 100 (V): N 129.871 129.871 124.011 5.860 RESID 100 (V): HA 4.666 4.666 4.757 -0.091 RESID 100 (V): CA 60.867 60.867 60.060 0.807 RESID 100 (V): CB 29.610 29.610 31.271 -1.661 RESID 100 (V): H 8.818 8.818 8.527 0.291 RESID 101 (V): N 128.299 128.299 126.798 1.501 RESID 101 (V): HA 3.369 3.369 4.175 -0.806 RESID 101 (V): CA 64.327 64.327 61.939 2.388 RESID 101 (V): CB 30.974 30.974 31.520 -0.546 RESID 101 (V): H 8.795 8.795 7.800 0.995 RESID 102 (G): N 115.466 115.466 115.817 -0.351 RESID 102 (G): CA 43.680 43.680 44.397 -0.717 RESID 102 (G): H 8.393 8.393 8.624 -0.231 RESID 103 (E): N 119.459 119.459 128.031 -8.572 RESID 103 (E): HA 4.955 4.955 4.362 0.593 RESID 103 (E): CA 54.746 54.746 56.966 -2.220 RESID 103 (E): CB 32.201 32.201 28.169 4.032 RESID 103 (E): H 8.386 8.386 8.315 0.071 RESID 104 (L): N 123.881 123.881 120.281 3.600 RESID 104 (L): HA 4.700 4.700 4.581 0.119 RESID 104 (L): CA 52.567 52.567 55.883 -3.317 RESID 104 (L): CB 44.058 44.058 44.664 -0.606 RESID 104 (L): H 8.735 8.735 8.359 0.376 N HA C CA CB H RESID 3 (T): -2.440 0.169 ----- -2.083 0.077 0.001 RESID 4 (R): 2.116 ----- ----- ----- ----- 0.201 RESID 5 (P): ----- -0.173 ----- 1.697 0.922 ----- RESID 6 (Y): -2.141 0.437 ----- 0.521 1.724 -0.335 RESID 7 (L): 4.269 ----- ----- ----- -0.746 0.250 RESID 8 (G): ----- ----- ----- 0.508 ----- ----- RESID 9 (F): -10.271 0.548 ----- -0.036 -0.691 0.096 RESID 10 (R): -2.530 -0.145 ----- -1.853 1.621 -0.406 RESID 11 (V): -0.044 -0.024 ----- -2.834 -1.325 0.119 RESID 12 (A): -6.964 -0.243 ----- -1.232 1.600 0.691 RESID 13 (V): -2.788 0.457 ----- -0.922 -0.347 -0.177 RESID 14 (G): 0.852 ----- ----- -1.897 ----- 0.628 RESID 15 (R): -0.450 0.378 ----- -0.599 0.836 -0.077 RESID 16 (D): 3.205 0.015 ----- -1.315 -1.083 0.121 RESID 17 (S): 0.412 -0.015 ----- -0.730 -1.675 0.072 RESID 18 (S): 1.550 0.191 ----- -0.929 -1.043 0.654 RESID 19 (G): 0.271 ----- ----- -0.605 ----- -0.188 RESID 20 (C): 3.326 -0.110 ----- -0.086 -2.073 -0.002 RESID 21 (T): 4.708 0.624 ----- -1.458 1.601 0.864 RESID 22 (T): 0.361 -0.196 ----- -1.270 0.291 0.628 RESID 23 (L): -1.834 -0.019 ----- -1.288 -1.731 0.432 RESID 24 (S): 1.657 0.449 ----- -1.518 0.415 0.592 RESID 25 (I): -4.665 -0.681 ----- 2.531 -1.679 0.634 RESID 26 (Q): 3.212 0.187 ----- -3.153 0.857 0.741 RESID 27 (E): 1.794 ----- ----- 0.533 0.143 -0.303 RESID 28 (V): ----- -0.034 ----- 0.577 1.972 ----- RESID 29 (T): 5.578 -0.106 ----- -0.063 0.290 -0.749 RESID 30 (Q): 11.625 -1.160 ----- 3.104 -0.958 1.026 RESID 31 (T): 0.184 0.919 ----- -2.269 2.263 -0.044 RESID 32 (Y): 2.810 -0.201 ----- -1.041 -1.415 1.612 RESID 33 (T): 1.191 0.227 ----- -0.961 -2.304 -0.146 RESID 34 (G): 5.158 ----- ----- -0.986 ----- 0.332 RESID 35 (S): -2.428 -0.238 ----- -0.926 -1.739 -0.533 RESID 36 (N): 1.799 -0.282 ----- -0.836 -2.546 0.338 RESID 37 (G): 2.718 ----- ----- -1.202 ----- 0.567 RESID 38 (G): 0.713 ----- ----- 0.256 ----- 0.290 RESID 39 (A): 2.396 -0.481 ----- -0.446 -3.036 0.310 RESID 40 (D): 0.206 -0.035 ----- -1.265 -0.881 -0.238 RESID 41 (L): -2.009 0.030 ----- -2.425 -0.060 0.349 RESID 42 (M): 1.601 0.603 ----- -2.003 1.198 0.777 RESID 43 (G): 2.936 ----- ----- -2.990 ----- 0.097 RESID 44 (P): ----- -0.103 ----- -2.967 0.418 ----- RESID 45 (A): -2.576 -0.153 ----- -1.135 0.040 -0.214 RESID 46 (F): 3.249 -0.162 ----- -0.987 -0.116 0.174 RESID 47 (A): 2.408 -0.050 ----- -0.492 -0.612 1.490 RESID 48 (A): -1.731 -0.049 ----- -0.030 -1.188 -0.307 RESID 49 (G): -4.653 ----- ----- -1.334 ----- -0.376 RESID 50 (L): -0.787 -0.756 ----- -0.599 -0.688 -0.280 RESID 51 (R): -4.241 ----- ----- -1.536 -0.320 0.736 RESID 52 (V): 1.398 -0.556 ----- 2.198 -0.519 0.358 RESID 53 (G): 1.761 ----- ----- -1.458 ----- 0.196 RESID 54 (D): 2.350 -0.085 ----- 1.178 -1.145 0.195 RESID 55 (Q): -2.506 0.282 ----- -1.781 -0.475 0.871 RESID 56 (L): -2.364 -0.122 ----- -0.116 0.087 -0.019 RESID 57 (V): -0.530 0.253 ----- -0.795 0.254 0.763 RESID 58 (R): 1.031 1.326 ----- -4.572 5.082 0.145 RESID 59 (F): 3.585 0.186 ----- 1.019 2.384 0.974 RESID 60 (A): 0.680 -0.180 ----- -0.833 -2.344 0.576 RESID 61 (G): 0.217 ----- ----- -0.826 ----- 1.893 RESID 62 (Y): 3.947 0.560 ----- -2.282 3.802 0.757 RESID 63 (T): 9.491 -0.532 ----- 2.146 -3.730 1.561 RESID 64 (V): -4.857 0.058 ----- -1.565 -1.364 -0.724 RESID 65 (T): -5.082 0.059 ----- -2.808 -0.176 0.841 RESID 66 (E): -2.389 0.025 ----- -2.474 0.940 -0.342 RESID 67 (L): 8.723 -0.628 ----- 0.269 -0.452 0.264 RESID 68 (A): -1.063 0.230 ----- -0.182 -1.344 1.057 RESID 69 (A): -1.198 0.015 ----- -0.598 -0.948 -0.379 RESID 70 (F): -0.287 -0.218 ----- -0.414 -0.898 0.309 RESID 71 (N): -0.973 -0.363 ----- -1.372 -2.285 0.499 RESID 72 (T): 4.539 0.249 ----- -0.214 -1.222 0.525 RESID 73 (V): 0.093 0.063 ----- -0.446 -0.611 -0.071 RESID 74 (V): 1.465 -0.181 ----- -0.697 -1.072 0.283 RESID 75 (A): -1.422 -0.077 ----- -0.571 -1.465 -0.026 RESID 76 (R): -2.386 0.044 ----- -0.434 0.642 -0.222 RESID 77 (H): -5.992 0.196 ----- 1.169 2.427 0.355 RESID 78 (V): -2.035 -0.314 ----- 2.162 -2.694 0.153 RESID 79 (R): 3.933 ----- ----- -3.247 -1.116 -0.883 RESID 80 (P): ----- -0.323 ----- -0.810 -0.862 ----- RESID 81 (S): 2.945 -0.462 ----- 2.445 ----- 0.541 RESID 82 (A): -1.286 -0.331 ----- 0.684 -1.419 0.093 RESID 83 (S): -2.851 0.381 ----- -1.381 -0.474 -0.110 RESID 84 (I): -0.341 ----- ----- -3.192 -0.675 1.739 RESID 85 (P): ----- 0.462 ----- -1.109 0.391 ----- RESID 86 (V): -2.397 0.435 ----- -1.404 0.362 1.157 RESID 87 (V): 4.942 0.494 ----- -0.729 0.418 0.695 RESID 88 (F): 2.697 -0.177 ----- -0.125 -0.882 1.217 RESID 89 (S): -0.994 0.315 ----- -2.739 -2.004 1.465 RESID 90 (R): 3.820 0.224 ----- -1.331 1.429 0.319 RESID 91 (D): 4.676 -0.106 ----- -0.827 0.417 -0.115 RESID 92 (G): -1.251 ----- ----- -0.725 ----- -0.065 RESID 93 (V): 1.466 0.185 ----- -1.768 -0.715 0.630 RESID 94 (V): 1.787 -0.051 ----- 1.345 -2.925 0.329 RESID 95 (M): 0.044 -0.439 ----- 0.285 -0.795 1.053 RESID 96 (S): -4.818 0.657 ----- -1.336 0.891 -0.333 RESID 97 (A): -4.419 0.012 ----- -1.430 0.415 0.823 RESID 98 (T): -0.293 0.198 ----- -0.144 0.241 0.327 RESID 99 (I): -0.776 -0.446 ----- -0.435 0.002 0.899 RESID 100 (V): 5.860 -0.091 ----- 0.807 -1.661 0.291 RESID 101 (V): 1.501 -0.806 ----- 2.388 -0.546 0.995 RESID 102 (G): -0.351 ----- ----- -0.717 ----- -0.231 RESID 103 (E): -8.572 0.593 ----- -2.220 4.032 0.071 RESID 104 (L): 3.600 0.119 ----- -3.317 -0.606 0.376 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 97 Average Difference: -0.344 +/- 3.562 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 107 Average Difference: -0.002 +/- 0.397 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: 1.599 ppm Count: 101 Average Difference: 0.753 +/- 1.418 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 89 Average Difference: 0.292 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 97 Average Difference: -0.335 +/- 0.560 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 122.289 0.322 RESID 2 (L): HA 4.392 4.392 4.657 -0.265 RESID 2 (L): CA 54.332 54.332 55.532 -1.200 RESID 2 (L): CB 41.317 41.317 42.294 -0.977 RESID 2 (L): H 8.535 8.535 7.837 0.698 RESID 3 (T): N 112.475 112.475 116.620 -4.145 RESID 3 (T): HA 4.777 4.777 4.656 0.121 RESID 3 (T): CA 59.259 59.259 61.696 -2.437 RESID 3 (T): CB 70.185 70.185 71.014 -0.829 RESID 3 (T): H 7.903 7.903 8.154 -0.251 RESID 4 (R): N 120.183 120.183 120.521 -0.338 RESID 4 (R): H 8.809 8.809 8.272 0.537 RESID 5 (P): HA 4.372 4.372 4.256 0.116 RESID 5 (P): CA 65.017 65.017 62.398 2.619 RESID 5 (P): CB 31.588 31.588 31.761 -0.173 RESID 6 (Y): N 120.727 120.727 116.580 4.147 RESID 6 (Y): HA 4.634 4.634 4.706 -0.072 RESID 6 (Y): CA 56.076 56.076 56.389 -0.313 RESID 6 (Y): CB 41.054 41.054 39.072 1.982 RESID 6 (Y): H 7.530 7.530 7.504 0.026 RESID 7 (L): N 126.575 126.575 120.391 6.184 RESID 7 (L): CB 42.407 42.407 41.707 0.700 RESID 7 (L): H 8.500 8.500 8.445 0.055 RESID 8 (G): CA 45.707 45.707 45.199 0.508 RESID 9 (F): N 114.612 114.612 114.258 0.354 RESID 9 (F): HA 5.358 5.358 4.954 0.404 RESID 9 (F): CA 55.262 55.262 53.863 1.399 RESID 9 (F): CB 39.454 39.454 39.988 -0.534 RESID 9 (F): H 7.102 7.102 7.487 -0.385 RESID 10 (R): N 117.800 117.800 119.664 -1.864 RESID 10 (R): HA 4.671 4.671 4.607 0.064 RESID 10 (R): CA 53.399 53.399 54.777 -1.378 RESID 10 (R): CB 33.815 33.815 33.197 0.618 RESID 10 (R): H 8.206 8.206 8.783 -0.577 RESID 11 (V): N 117.216 117.216 114.092 3.124 RESID 11 (V): HA 5.167 5.167 5.323 -0.156 RESID 11 (V): CA 58.190 58.190 60.384 -2.194 RESID 11 (V): CB 33.875 33.875 35.743 -1.868 RESID 11 (V): H 8.601 8.601 8.220 0.381 RESID 12 (A): N 123.025 123.025 128.637 -5.612 RESID 12 (A): HA 4.580 4.580 4.820 -0.240 RESID 12 (A): CA 49.543 49.543 50.682 -1.139 RESID 12 (A): CB 21.782 21.782 20.172 1.610 RESID 12 (A): H 8.861 8.861 8.299 0.562 RESID 13 (V): N 121.395 121.395 123.973 -2.578 RESID 13 (V): HA 4.551 4.551 4.054 0.497 RESID 13 (V): CA 61.283 61.283 62.122 -0.839 RESID 13 (V): CB 31.694 31.694 32.358 -0.665 RESID 13 (V): H 8.585 8.585 8.721 -0.136 RESID 14 (G): N 117.546 117.546 116.307 1.239 RESID 14 (G): CA 43.384 43.384 45.319 -1.935 RESID 14 (G): H 8.789 8.789 8.017 0.772 RESID 15 (R): N 120.075 120.075 120.817 -0.742 RESID 15 (R): HA 5.110 5.110 4.669 0.441 RESID 15 (R): CA 53.893 53.893 54.701 -0.808 RESID 15 (R): CB 32.756 32.756 32.171 0.585 RESID 15 (R): H 8.299 8.299 8.404 -0.105 RESID 16 (D): N 123.872 123.872 124.371 -0.499 RESID 16 (D): HA 4.745 4.745 4.668 0.077 RESID 16 (D): CA 51.371 51.371 52.586 -1.215 RESID 16 (D): CB 40.752 40.752 41.208 -0.456 RESID 16 (D): H 8.619 8.619 8.418 0.201 RESID 17 (S): N 114.309 114.309 113.626 0.683 RESID 17 (S): HA 4.196 4.196 4.200 -0.004 RESID 17 (S): CA 59.950 59.950 60.502 -0.552 RESID 17 (S): CB 61.825 61.825 63.098 -1.273 RESID 17 (S): H 8.624 8.624 8.288 0.336 RESID 18 (S): N 117.903 117.903 114.781 3.122 RESID 18 (S): HA 4.597 4.597 4.354 0.243 RESID 18 (S): CA 57.732 57.732 58.730 -0.998 RESID 18 (S): CB 63.470 63.470 63.522 -0.052 RESID 18 (S): H 8.385 8.385 7.726 0.659 RESID 19 (G): N 109.883 109.883 109.874 0.009 RESID 19 (G): CA 44.171 44.171 45.595 -1.424 RESID 19 (G): H 8.214 8.214 8.001 0.213 RESID 20 (C): N 122.167 122.167 119.712 2.455 RESID 20 (C): HA 4.488 4.488 4.575 -0.087 RESID 20 (C): CA 58.037 58.037 57.644 0.393 RESID 20 (C): CB 26.685 26.685 29.549 -2.864 RESID 20 (C): H 8.286 8.286 8.304 -0.018 RESID 21 (T): N 119.387 119.387 114.673 4.714 RESID 21 (T): HA 4.764 4.764 4.150 0.614 RESID 21 (T): CA 61.953 61.953 63.243 -1.290 RESID 21 (T): CB 68.795 68.795 67.875 0.920 RESID 21 (T): H 8.626 8.626 7.997 0.629 RESID 22 (T): N 116.611 116.611 116.664 -0.053 RESID 22 (T): HA 4.513 4.513 4.755 -0.242 RESID 22 (T): CA 58.918 58.918 60.091 -1.173 RESID 22 (T): CB 71.128 71.128 71.296 -0.168 RESID 22 (T): H 8.343 8.343 8.400 -0.057 RESID 23 (L): N 122.893 122.893 124.267 -1.374 RESID 23 (L): HA 4.932 4.932 5.263 -0.331 RESID 23 (L): CA 52.487 52.487 53.511 -1.024 RESID 23 (L): CB 42.265 42.265 44.799 -2.534 RESID 23 (L): H 9.157 9.157 8.702 0.455 RESID 24 (S): N 116.771 116.771 115.761 1.010 RESID 24 (S): HA 5.173 5.173 4.773 0.400 RESID 24 (S): CA 55.247 55.247 56.886 -1.639 RESID 24 (S): CB 64.841 64.841 64.405 0.436 RESID 24 (S): H 8.656 8.656 8.031 0.625 RESID 25 (I): N 122.747 122.747 127.502 -4.755 RESID 25 (I): HA 4.031 4.031 4.739 -0.708 RESID 25 (I): CA 61.270 61.270 59.387 1.883 RESID 25 (I): CB 34.649 34.649 36.400 -1.751 RESID 25 (I): H 9.023 9.023 8.887 0.136 RESID 26 (Q): N 129.779 129.779 126.339 3.440 RESID 26 (Q): HA 4.429 4.429 4.433 -0.004 RESID 26 (Q): CA 54.587 54.587 56.962 -2.375 RESID 26 (Q): CB 30.276 30.276 29.335 0.941 RESID 26 (Q): H 9.093 9.093 8.619 0.474 RESID 27 (E): N 118.722 118.722 117.701 1.021 RESID 27 (E): CA 54.964 54.964 55.211 -0.247 RESID 27 (E): CB 33.022 33.022 33.889 -0.867 RESID 27 (E): H 7.479 7.479 7.958 -0.479 RESID 28 (V): HA 4.443 4.443 4.570 -0.127 RESID 28 (V): CA 61.155 61.155 61.298 -0.143 RESID 28 (V): CB 33.680 33.680 31.562 2.118 RESID 29 (T): N 124.459 124.459 117.348 7.111 RESID 29 (T): HA 4.183 4.183 4.149 0.034 RESID 29 (T): CA 62.474 62.474 63.790 -1.316 RESID 29 (T): CB 68.811 68.811 68.647 0.164 RESID 29 (T): H 8.009 8.009 8.371 -0.362 RESID 30 (Q): N 130.053 130.053 117.545 12.508 RESID 30 (Q): HA 3.522 3.522 4.197 -0.675 RESID 30 (Q): CA 58.886 58.886 58.243 0.643 RESID 30 (Q): CB 27.305 27.305 28.399 -1.095 RESID 30 (Q): H 9.321 9.321 8.207 1.114 RESID 31 (T): N 111.234 111.234 114.769 -3.535 RESID 31 (T): HA 5.509 5.509 4.306 1.203 RESID 31 (T): CA 58.798 58.798 62.788 -3.990 RESID 31 (T): CB 71.374 71.374 67.473 3.901 RESID 31 (T): H 7.630 7.630 7.404 0.226 RESID 32 (Y): N 121.998 121.998 125.359 -3.361 RESID 32 (Y): HA 4.803 4.803 4.560 0.243 RESID 32 (Y): CA 54.799 54.799 58.398 -3.599 RESID 32 (Y): CB 39.718 39.718 42.034 -2.316 RESID 32 (Y): H 9.359 9.359 8.184 1.175 RESID 33 (T): N 114.039 114.039 112.789 1.250 RESID 33 (T): HA 4.390 4.390 4.489 -0.099 RESID 33 (T): CA 59.896 59.896 61.489 -1.593 RESID 33 (T): CB 69.135 69.135 71.073 -1.938 RESID 33 (T): H 7.985 7.985 8.310 -0.325 RESID 34 (G): N 113.445 113.445 107.701 5.744 RESID 34 (G): CA 44.072 44.072 45.484 -1.412 RESID 34 (G): H 8.698 8.698 8.779 -0.081 RESID 35 (S): N 113.837 113.837 115.349 -1.512 RESID 35 (S): HA 4.264 4.264 4.223 0.041 RESID 35 (S): CA 57.651 57.651 60.390 -2.739 RESID 35 (S): CB 63.056 63.056 63.070 -0.014 RESID 35 (S): H 8.039 8.039 8.659 -0.620 RESID 36 (N): N 119.749 119.749 114.353 5.396 RESID 36 (N): HA 4.584 4.584 4.756 -0.172 RESID 36 (N): CA 52.781 52.781 54.022 -1.241 RESID 36 (N): CB 37.186 37.186 41.218 -4.032 RESID 36 (N): H 8.767 8.767 7.956 0.811 RESID 37 (G): N 110.628 110.628 108.856 1.772 RESID 37 (G): CA 44.585 44.585 44.478 0.107 RESID 37 (G): H 8.496 8.496 8.142 0.354 RESID 38 (G): N 108.654 108.654 110.752 -2.098 RESID 38 (G): CA 44.100 44.100 44.936 -0.836 RESID 38 (G): H 7.955 7.955 7.884 0.071 RESID 39 (A): N 123.326 123.326 122.033 1.293 RESID 39 (A): HA 4.211 4.211 4.637 -0.426 RESID 39 (A): CA 50.838 50.838 51.697 -0.859 RESID 39 (A): CB 18.729 18.729 21.520 -2.791 RESID 39 (A): H 8.028 8.028 7.986 0.042 RESID 40 (D): N 119.573 119.573 119.747 -0.174 RESID 40 (D): HA 4.387 4.387 4.367 0.020 RESID 40 (D): CA 53.994 53.994 55.283 -1.289 RESID 40 (D): CB 39.627 39.627 40.074 -0.447 RESID 40 (D): H 8.261 8.261 8.441 -0.180 RESID 41 (L): N 123.899 123.899 122.082 1.817 RESID 41 (L): HA 4.442 4.442 4.468 -0.026 RESID 41 (L): CA 52.221 52.221 54.236 -2.015 RESID 41 (L): CB 43.009 43.009 45.494 -2.485 RESID 41 (L): H 8.663 8.663 7.569 1.094 RESID 42 (M): N 119.684 119.684 118.493 1.191 RESID 42 (M): HA 4.730 4.730 4.537 0.193 RESID 42 (M): CA 54.695 54.695 56.351 -1.656 RESID 42 (M): CB 32.194 32.194 32.275 -0.081 RESID 42 (M): H 8.553 8.553 8.381 0.172 RESID 43 (G): N 113.052 113.052 111.332 1.720 RESID 43 (G): CA 43.378 43.378 46.316 -2.938 RESID 43 (G): H 8.618 8.618 8.598 0.020 RESID 44 (P): HA 4.720 4.720 4.578 0.142 RESID 44 (P): CA 61.231 61.231 64.071 -2.840 RESID 44 (P): CB 31.953 31.953 31.617 0.336 RESID 45 (A): N 120.693 120.693 123.235 -2.542 RESID 45 (A): HA 3.984 3.984 4.173 -0.189 RESID 45 (A): CA 53.804 53.804 54.542 -0.738 RESID 45 (A): CB 17.967 17.967 18.536 -0.569 RESID 45 (A): H 7.524 7.524 7.821 -0.297 RESID 46 (F): N 122.306 122.306 120.132 2.174 RESID 46 (F): HA 3.962 3.962 4.183 -0.221 RESID 46 (F): CA 60.326 60.326 59.578 0.749 RESID 46 (F): CB 38.620 38.620 38.994 -0.374 RESID 46 (F): H 8.603 8.603 8.359 0.244 RESID 47 (A): N 123.253 123.253 121.118 2.135 RESID 47 (A): HA 4.088 4.088 4.071 0.017 RESID 47 (A): CA 53.951 53.951 54.216 -0.265 RESID 47 (A): CB 17.647 17.647 18.273 -0.626 RESID 47 (A): H 9.199 9.199 7.687 1.512 RESID 48 (A): N 117.571 117.571 119.351 -1.780 RESID 48 (A): HA 4.303 4.303 4.341 -0.038 RESID 48 (A): CA 51.687 51.687 51.630 0.057 RESID 48 (A): CB 18.772 18.772 19.979 -1.207 RESID 48 (A): H 7.262 7.262 7.468 -0.206 RESID 49 (G): N 103.229 103.229 107.884 -4.655 RESID 49 (G): CA 43.619 43.619 44.813 -1.194 RESID 49 (G): H 7.461 7.461 7.656 -0.195 RESID 50 (L): N 120.470 120.470 121.567 -1.097 RESID 50 (L): HA 3.518 3.518 4.126 -0.608 RESID 50 (L): CA 54.412 54.412 56.023 -1.611 RESID 50 (L): CB 40.955 40.955 41.074 -0.119 RESID 50 (L): H 7.224 7.224 7.570 -0.346 RESID 51 (R): N 119.645 119.645 123.607 -3.962 RESID 51 (R): CA 52.491 52.491 54.269 -1.778 RESID 51 (R): CB 33.816 33.816 34.923 -1.107 RESID 51 (R): H 8.678 8.678 7.870 0.808 RESID 52 (V): N 119.995 119.995 118.935 1.060 RESID 52 (V): HA 3.223 3.223 3.764 -0.541 RESID 52 (V): CA 64.218 64.218 63.691 0.527 RESID 52 (V): CB 30.149 30.149 31.071 -0.922 RESID 52 (V): H 8.482 8.482 8.399 0.083 RESID 53 (G): N 117.052 117.052 114.868 2.184 RESID 53 (G): CA 43.425 43.425 44.721 -1.296 RESID 53 (G): H 9.122 9.122 9.033 0.089 RESID 54 (D): N 124.203 124.203 120.611 3.592 RESID 54 (D): HA 4.833 4.833 5.084 -0.251 RESID 54 (D): CA 54.734 54.734 52.803 1.931 RESID 54 (D): CB 40.279 40.279 42.177 -1.898 RESID 54 (D): H 7.848 7.848 7.755 0.093 RESID 55 (Q): N 121.703 121.703 121.650 0.053 RESID 55 (Q): HA 4.867 4.867 4.728 0.139 RESID 55 (Q): CA 53.526 53.526 54.964 -1.438 RESID 55 (Q): CB 29.032 29.032 30.977 -1.945 RESID 55 (Q): H 9.158 9.158 8.561 0.597 RESID 56 (L): N 124.733 124.733 126.848 -2.115 RESID 56 (L): HA 4.187 4.187 4.560 -0.373 RESID 56 (L): CA 55.195 55.195 53.459 1.736 RESID 56 (L): CB 42.013 42.013 41.912 0.101 RESID 56 (L): H 8.770 8.770 8.412 0.358 RESID 57 (V): N 123.383 123.383 121.105 2.278 RESID 57 (V): HA 4.308 4.308 4.354 -0.046 RESID 57 (V): CA 63.143 63.143 61.865 1.278 RESID 57 (V): CB 32.635 32.635 32.713 -0.078 RESID 57 (V): H 8.889 8.889 8.124 0.765 RESID 58 (R): N 118.094 118.094 118.691 -0.597 RESID 58 (R): HA 5.338 5.338 3.964 1.374 RESID 58 (R): CA 54.212 54.212 59.012 -4.800 RESID 58 (R): CB 34.613 34.613 29.308 5.305 RESID 58 (R): H 8.531 8.531 7.928 0.603 RESID 59 (F): N 123.332 123.332 119.719 3.613 RESID 59 (F): HA 4.935 4.935 4.794 0.141 RESID 59 (F): CA 56.856 56.856 55.932 0.924 RESID 59 (F): CB 42.971 42.971 41.027 1.944 RESID 59 (F): H 9.295 9.295 8.193 1.102 RESID 60 (A): N 127.537 127.537 128.234 -0.697 RESID 60 (A): HA 3.587 3.587 3.858 -0.271 RESID 60 (A): CA 52.374 52.374 51.719 0.655 RESID 60 (A): CB 15.473 15.473 16.613 -1.140 RESID 60 (A): H 8.356 8.356 7.747 0.609 RESID 61 (G): N 103.058 103.058 107.116 -4.058 RESID 61 (G): CA 43.787 43.787 44.676 -0.889 RESID 61 (G): H 9.178 9.178 7.674 1.504 RESID 62 (Y): N 120.218 120.218 117.645 2.573 RESID 62 (Y): HA 4.630 4.630 4.137 0.493 RESID 62 (Y): CA 56.577 56.577 58.298 -1.721 RESID 62 (Y): CB 38.892 38.892 35.292 3.600 RESID 62 (Y): H 7.888 7.888 7.324 0.564 RESID 63 (T): N 120.933 120.933 111.847 9.086 RESID 63 (T): HA 4.479 4.479 4.946 -0.467 RESID 63 (T): CA 62.851 62.851 61.798 1.053 RESID 63 (T): CB 67.848 67.848 71.528 -3.680 RESID 63 (T): H 9.108 9.108 7.925 1.183 RESID 64 (V): N 121.039 121.039 124.976 -3.937 RESID 64 (V): HA 4.599 4.599 4.567 0.032 RESID 64 (V): CA 58.867 58.867 60.564 -1.697 RESID 64 (V): CB 33.004 33.004 34.715 -1.712 RESID 64 (V): H 7.782 7.782 8.568 -0.786 RESID 65 (T): N 114.373 114.373 118.844 -4.471 RESID 65 (T): HA 4.452 4.452 4.360 0.092 RESID 65 (T): CA 60.536 60.536 63.440 -2.904 RESID 65 (T): CB 69.037 69.037 69.249 -0.212 RESID 65 (T): H 9.053 9.053 8.302 0.751 RESID 66 (E): N 115.766 115.766 118.512 -2.746 RESID 66 (E): HA 4.563 4.563 4.552 0.011 RESID 66 (E): CA 53.387 53.387 55.700 -2.312 RESID 66 (E): CB 31.565 31.565 30.834 0.731 RESID 66 (E): H 7.345 7.345 7.752 -0.407 RESID 67 (L): N 124.674 124.674 118.369 6.305 RESID 67 (L): HA 3.934 3.934 4.655 -0.721 RESID 67 (L): CA 57.535 57.535 57.598 -0.063 RESID 67 (L): CB 41.053 41.053 40.760 0.293 RESID 67 (L): H 8.906 8.906 8.537 0.369 RESID 68 (A): N 120.493 120.493 122.289 -1.796 RESID 68 (A): HA 4.136 4.136 3.970 0.166 RESID 68 (A): CA 54.674 54.674 55.091 -0.417 RESID 68 (A): CB 16.521 16.521 17.921 -1.400 RESID 68 (A): H 9.022 9.022 8.516 0.506 RESID 69 (A): N 119.695 119.695 121.357 -1.662 RESID 69 (A): HA 4.162 4.162 4.171 -0.009 RESID 69 (A): CA 54.020 54.020 54.833 -0.813 RESID 69 (A): CB 17.663 17.663 18.239 -0.577 RESID 69 (A): H 7.258 7.258 7.541 -0.283 RESID 70 (F): N 119.274 119.274 119.357 -0.083 RESID 70 (F): HA 3.959 3.959 4.265 -0.306 RESID 70 (F): CA 60.960 60.960 59.448 1.512 RESID 70 (F): CB 38.432 38.432 39.236 -0.804 RESID 70 (F): H 7.769 7.769 7.746 0.023 RESID 71 (N): N 117.363 117.363 117.848 -0.485 RESID 71 (N): HA 4.102 4.102 4.242 -0.140 RESID 71 (N): CA 54.697 54.697 55.760 -1.063 RESID 71 (N): CB 36.073 36.073 38.352 -2.279 RESID 71 (N): H 8.801 8.801 8.651 0.150 RESID 72 (T): N 119.746 119.746 117.480 2.266 RESID 72 (T): HA 4.220 4.220 3.920 0.300 RESID 72 (T): CA 65.927 65.927 67.367 -1.440 RESID 72 (T): CB 67.600 67.600 69.000 -1.400 RESID 72 (T): H 8.109 8.109 8.053 0.056 RESID 73 (V): N 123.156 123.156 120.094 3.062 RESID 73 (V): HA 3.455 3.455 3.273 0.182 RESID 73 (V): CA 66.156 66.156 66.160 -0.004 RESID 73 (V): CB 30.336 30.336 30.662 -0.326 RESID 73 (V): H 7.744 7.744 7.924 -0.180 RESID 74 (V): N 120.420 120.420 120.490 -0.070 RESID 74 (V): HA 3.366 3.366 3.598 -0.232 RESID 74 (V): CA 65.598 65.598 66.013 -0.415 RESID 74 (V): CB 30.485 30.485 30.922 -0.437 RESID 74 (V): H 8.154 8.154 7.578 0.576 RESID 75 (A): N 120.206 120.206 119.579 0.627 RESID 75 (A): HA 3.995 3.995 3.978 0.017 RESID 75 (A): CA 53.999 53.999 54.300 -0.301 RESID 75 (A): CB 16.964 16.964 18.758 -1.794 RESID 75 (A): H 7.788 7.788 7.546 0.242 RESID 76 (R): N 114.701 114.701 117.251 -2.550 RESID 76 (R): HA 4.085 4.085 4.043 0.042 RESID 76 (R): CA 56.982 56.982 57.718 -0.736 RESID 76 (R): CB 30.684 30.684 30.057 0.627 RESID 76 (R): H 7.705 7.705 8.061 -0.356 RESID 77 (H): N 112.695 112.695 117.872 -5.177 RESID 77 (H): HA 4.810 4.810 4.607 0.203 RESID 77 (H): CA 56.161 56.161 54.100 2.061 RESID 77 (H): CB 31.033 31.033 27.128 3.905 RESID 77 (H): H 8.123 8.123 7.698 0.425 RESID 78 (V): N 119.219 119.219 119.308 -0.089 RESID 78 (V): HA 3.893 3.893 4.127 -0.234 RESID 78 (V): CA 63.565 63.565 61.472 2.093 RESID 78 (V): CB 29.128 29.128 31.943 -2.815 RESID 78 (V): H 8.034 8.034 7.551 0.483 RESID 79 (R): N 126.908 126.908 122.275 4.633 RESID 79 (R): CA 51.361 51.361 54.503 -3.142 RESID 79 (R): CB 30.191 30.191 30.411 -0.220 RESID 79 (R): H 7.023 7.023 7.881 -0.858 RESID 80 (P): HA 4.025 4.025 4.545 -0.520 RESID 80 (P): CA 63.570 63.570 63.088 0.482 RESID 80 (P): CB 31.212 31.212 31.911 -0.699 RESID 81 (S): N 115.039 115.039 117.392 -2.353 RESID 81 (S): HA 4.047 4.047 4.081 -0.034 RESID 81 (S): CA 60.713 60.713 58.958 1.755 RESID 81 (S): H 8.210 8.210 8.504 -0.294 RESID 82 (A): N 123.546 123.546 125.935 -2.389 RESID 82 (A): HA 4.346 4.346 4.632 -0.286 RESID 82 (A): CA 51.506 51.506 51.043 0.463 RESID 82 (A): CB 19.095 19.095 20.369 -1.274 RESID 82 (A): H 7.770 7.770 7.596 0.174 RESID 83 (S): N 116.753 116.753 120.531 -3.778 RESID 83 (S): HA 5.129 5.129 4.570 0.559 RESID 83 (S): CA 56.582 56.582 58.296 -1.714 RESID 83 (S): CB 62.554 62.554 63.139 -0.585 RESID 83 (S): H 8.524 8.524 8.768 -0.244 RESID 84 (I): N 126.985 126.985 126.703 0.282 RESID 84 (I): CA 54.786 54.786 57.311 -2.525 RESID 84 (I): CB 38.424 38.424 40.896 -2.472 RESID 84 (I): H 9.599 9.599 8.029 1.570 RESID 85 (P): HA 4.945 4.945 4.509 0.436 RESID 85 (P): CA 61.554 61.554 62.673 -1.119 RESID 85 (P): CB 31.427 31.427 31.638 -0.211 RESID 86 (V): N 123.811 123.811 124.720 -0.909 RESID 86 (V): HA 4.849 4.849 4.415 0.434 RESID 86 (V): CA 59.773 59.773 60.916 -1.143 RESID 86 (V): CB 34.644 34.644 36.029 -1.385 RESID 86 (V): H 9.033 9.033 7.924 1.109 RESID 87 (V): N 127.839 127.839 124.636 3.203 RESID 87 (V): HA 4.972 4.972 4.225 0.747 RESID 87 (V): CA 60.693 60.693 61.829 -1.136 RESID 87 (V): CB 32.418 32.418 32.930 -0.512 RESID 87 (V): H 9.132 9.132 8.493 0.639 RESID 88 (F): N 127.301 127.301 128.511 -1.210 RESID 88 (F): HA 5.618 5.618 5.582 0.036 RESID 88 (F): CA 54.211 54.211 55.332 -1.121 RESID 88 (F): CB 41.002 41.002 43.402 -2.400 RESID 88 (F): H 9.248 9.248 8.217 1.031 RESID 89 (S): N 113.734 113.734 116.963 -3.229 RESID 89 (S): HA 5.336 5.336 4.556 0.780 RESID 89 (S): CA 54.452 54.452 56.246 -1.794 RESID 89 (S): CB 64.474 64.474 65.903 -1.429 RESID 89 (S): H 9.689 9.689 7.906 1.783 RESID 90 (R): N 128.114 128.114 124.225 3.889 RESID 90 (R): HA 4.747 4.747 4.509 0.238 RESID 90 (R): CA 54.122 54.122 55.006 -0.884 RESID 90 (R): CB 32.336 32.336 31.113 1.223 RESID 90 (R): H 8.561 8.561 7.604 0.957 RESID 91 (D): N 129.790 129.790 121.681 8.109 RESID 91 (D): HA 4.269 4.269 4.290 -0.021 RESID 91 (D): CA 54.501 54.501 54.925 -0.424 RESID 91 (D): CB 39.081 39.081 38.991 0.090 RESID 91 (D): H 9.461 9.461 8.752 0.709 RESID 92 (G): N 102.404 102.404 102.080 0.324 RESID 92 (G): CA 44.305 44.305 44.737 -0.432 RESID 92 (G): H 8.391 8.391 7.978 0.413 RESID 93 (V): N 123.090 123.090 121.551 1.539 RESID 93 (V): HA 4.002 4.002 3.838 0.164 RESID 93 (V): CA 61.266 61.266 63.243 -1.977 RESID 93 (V): CB 31.818 31.818 32.269 -0.451 RESID 93 (V): H 7.682 7.682 7.029 0.653 RESID 94 (V): N 128.414 128.414 127.663 0.751 RESID 94 (V): HA 4.134 4.134 4.151 -0.017 RESID 94 (V): CA 62.340 62.340 61.760 0.580 RESID 94 (V): CB 30.116 30.116 32.431 -2.315 RESID 94 (V): H 8.400 8.400 8.416 -0.016 RESID 95 (M): N 129.196 129.196 128.809 0.387 RESID 95 (M): HA 4.352 4.352 4.986 -0.634 RESID 95 (M): CA 53.674 53.674 54.409 -0.735 RESID 95 (M): CB 36.104 36.104 37.228 -1.125 RESID 95 (M): H 9.100 9.100 8.471 0.629 RESID 96 (S): N 111.540 111.540 117.068 -5.528 RESID 96 (S): HA 5.469 5.469 4.970 0.499 RESID 96 (S): CA 55.830 55.830 57.312 -1.482 RESID 96 (S): CB 65.471 65.471 64.616 0.855 RESID 96 (S): H 8.004 8.004 8.394 -0.390 RESID 97 (A): N 124.079 124.079 129.035 -4.956 RESID 97 (A): HA 4.788 4.788 4.728 0.060 RESID 97 (A): CA 50.399 50.399 52.023 -1.624 RESID 97 (A): CB 22.544 22.544 21.833 0.711 RESID 97 (A): H 9.145 9.145 8.291 0.854 RESID 98 (T): N 117.342 117.342 118.464 -1.122 RESID 98 (T): HA 4.823 4.823 4.620 0.203 RESID 98 (T): CA 61.053 61.053 61.739 -0.686 RESID 98 (T): CB 69.913 69.913 69.589 0.324 RESID 98 (T): H 8.754 8.754 8.384 0.370 RESID 99 (I): N 125.689 125.689 122.550 3.139 RESID 99 (I): HA 4.111 4.111 4.660 -0.549 RESID 99 (I): CA 59.369 59.369 60.356 -0.987 RESID 99 (I): CB 39.691 39.691 39.472 0.219 RESID 99 (I): H 8.868 8.868 7.883 0.985 RESID 100 (V): N 129.871 129.871 122.860 7.011 RESID 100 (V): HA 4.666 4.666 5.020 -0.354 RESID 100 (V): CA 60.867 60.867 60.154 0.713 RESID 100 (V): CB 29.610 29.610 32.559 -2.949 RESID 100 (V): H 8.818 8.818 8.305 0.513 RESID 101 (V): N 128.299 128.299 124.250 4.049 RESID 101 (V): HA 3.369 3.369 4.474 -1.105 RESID 101 (V): CA 64.327 64.327 60.205 4.122 RESID 101 (V): CB 30.974 30.974 31.210 -0.236 RESID 101 (V): H 8.795 8.795 7.883 0.912 RESID 102 (G): N 115.466 115.466 115.050 0.416 RESID 102 (G): CA 43.680 43.680 44.476 -0.796 RESID 102 (G): H 8.393 8.393 8.396 -0.003 RESID 103 (E): N 119.459 119.459 121.020 -1.561 RESID 103 (E): HA 4.955 4.955 4.607 0.348 RESID 103 (E): CA 54.746 54.746 55.714 -0.968 RESID 103 (E): CB 32.201 32.201 32.907 -0.706 RESID 103 (E): H 8.386 8.386 8.238 0.148 RESID 104 (L): N 123.881 123.881 119.468 4.413 RESID 104 (L): HA 4.700 4.700 4.097 0.603 RESID 104 (L): CA 52.567 52.567 55.977 -3.410 RESID 104 (L): CB 44.058 44.058 40.538 3.520 RESID 104 (L): H 8.735 8.735 8.548 0.187 N HA C CA CB H RESID 3 (T): -4.145 0.121 ----- -2.437 -0.829 -0.251 RESID 4 (R): -0.338 ----- ----- ----- ----- 0.537 RESID 5 (P): ----- 0.116 ----- 2.619 -0.173 ----- RESID 6 (Y): 4.147 -0.072 ----- -0.313 1.982 0.026 RESID 7 (L): 6.184 ----- ----- ----- 0.700 0.055 RESID 8 (G): ----- ----- ----- 0.508 ----- ----- RESID 9 (F): 0.354 0.404 ----- 1.399 -0.534 -0.385 RESID 10 (R): -1.864 0.064 ----- -1.378 0.618 -0.577 RESID 11 (V): 3.124 -0.156 ----- -2.194 -1.868 0.381 RESID 12 (A): -5.612 -0.240 ----- -1.139 1.610 0.562 RESID 13 (V): -2.578 0.497 ----- -0.839 -0.665 -0.136 RESID 14 (G): 1.239 ----- ----- -1.935 ----- 0.772 RESID 15 (R): -0.742 0.441 ----- -0.808 0.585 -0.105 RESID 16 (D): -0.499 0.077 ----- -1.215 -0.456 0.201 RESID 17 (S): 0.683 -0.004 ----- -0.552 -1.273 0.336 RESID 18 (S): 3.122 0.243 ----- -0.998 -0.052 0.659 RESID 19 (G): 0.009 ----- ----- -1.424 ----- 0.213 RESID 20 (C): 2.455 -0.087 ----- 0.393 -2.864 -0.018 RESID 21 (T): 4.714 0.614 ----- -1.290 0.920 0.629 RESID 22 (T): -0.053 -0.242 ----- -1.173 -0.168 -0.057 RESID 23 (L): -1.374 -0.331 ----- -1.024 -2.534 0.455 RESID 24 (S): 1.010 0.400 ----- -1.639 0.436 0.625 RESID 25 (I): -4.755 -0.708 ----- 1.883 -1.751 0.136 RESID 26 (Q): 3.440 -0.004 ----- -2.375 0.941 0.474 RESID 27 (E): 1.021 ----- ----- -0.247 -0.867 -0.479 RESID 28 (V): ----- -0.127 ----- -0.143 2.118 ----- RESID 29 (T): 7.111 0.034 ----- -1.316 0.164 -0.362 RESID 30 (Q): 12.508 -0.675 ----- 0.643 -1.095 1.114 RESID 31 (T): -3.535 1.203 ----- -3.990 3.901 0.226 RESID 32 (Y): -3.361 0.243 ----- -3.599 -2.316 1.175 RESID 33 (T): 1.250 -0.099 ----- -1.593 -1.938 -0.325 RESID 34 (G): 5.744 ----- ----- -1.412 ----- -0.081 RESID 35 (S): -1.512 0.041 ----- -2.739 -0.014 -0.620 RESID 36 (N): 5.396 -0.172 ----- -1.241 -4.032 0.811 RESID 37 (G): 1.772 ----- ----- 0.107 ----- 0.354 RESID 38 (G): -2.098 ----- ----- -0.836 ----- 0.071 RESID 39 (A): 1.293 -0.426 ----- -0.859 -2.791 0.042 RESID 40 (D): -0.174 0.020 ----- -1.289 -0.447 -0.180 RESID 41 (L): 1.817 -0.026 ----- -2.015 -2.485 1.094 RESID 42 (M): 1.191 0.193 ----- -1.656 -0.081 0.172 RESID 43 (G): 1.720 ----- ----- -2.938 ----- 0.020 RESID 44 (P): ----- 0.142 ----- -2.840 0.336 ----- RESID 45 (A): -2.542 -0.189 ----- -0.738 -0.569 -0.297 RESID 46 (F): 2.174 -0.221 ----- 0.749 -0.374 0.244 RESID 47 (A): 2.135 0.017 ----- -0.265 -0.626 1.512 RESID 48 (A): -1.780 -0.038 ----- 0.057 -1.207 -0.206 RESID 49 (G): -4.655 ----- ----- -1.194 ----- -0.195 RESID 50 (L): -1.097 -0.608 ----- -1.611 -0.119 -0.346 RESID 51 (R): -3.962 ----- ----- -1.778 -1.107 0.808 RESID 52 (V): 1.060 -0.541 ----- 0.527 -0.922 0.083 RESID 53 (G): 2.184 ----- ----- -1.296 ----- 0.089 RESID 54 (D): 3.592 -0.251 ----- 1.931 -1.898 0.093 RESID 55 (Q): 0.053 0.139 ----- -1.438 -1.945 0.597 RESID 56 (L): -2.115 -0.373 ----- 1.736 0.101 0.358 RESID 57 (V): 2.278 -0.046 ----- 1.278 -0.078 0.765 RESID 58 (R): -0.597 1.374 ----- -4.800 5.305 0.603 RESID 59 (F): 3.613 0.141 ----- 0.924 1.944 1.102 RESID 60 (A): -0.697 -0.271 ----- 0.655 -1.140 0.609 RESID 61 (G): -4.058 ----- ----- -0.889 ----- 1.504 RESID 62 (Y): 2.573 0.493 ----- -1.721 3.600 0.564 RESID 63 (T): 9.086 -0.467 ----- 1.053 -3.680 1.183 RESID 64 (V): -3.937 0.032 ----- -1.697 -1.712 -0.786 RESID 65 (T): -4.471 0.092 ----- -2.904 -0.212 0.751 RESID 66 (E): -2.746 0.011 ----- -2.312 0.731 -0.407 RESID 67 (L): 6.305 -0.721 ----- -0.063 0.293 0.369 RESID 68 (A): -1.796 0.166 ----- -0.417 -1.400 0.506 RESID 69 (A): -1.662 -0.009 ----- -0.813 -0.577 -0.283 RESID 70 (F): -0.083 -0.306 ----- 1.512 -0.804 0.023 RESID 71 (N): -0.485 -0.140 ----- -1.063 -2.279 0.150 RESID 72 (T): 2.266 0.300 ----- -1.440 -1.400 0.056 RESID 73 (V): 3.062 0.182 ----- -0.004 -0.326 -0.180 RESID 74 (V): -0.070 -0.232 ----- -0.415 -0.437 0.576 RESID 75 (A): 0.627 0.017 ----- -0.301 -1.794 0.242 RESID 76 (R): -2.550 0.042 ----- -0.736 0.627 -0.356 RESID 77 (H): -5.177 0.203 ----- 2.061 3.905 0.425 RESID 78 (V): -0.089 -0.234 ----- 2.093 -2.815 0.483 RESID 79 (R): 4.633 ----- ----- -3.142 -0.220 -0.858 RESID 80 (P): ----- -0.520 ----- 0.482 -0.699 ----- RESID 81 (S): -2.353 -0.034 ----- 1.755 ----- -0.294 RESID 82 (A): -2.389 -0.286 ----- 0.463 -1.274 0.174 RESID 83 (S): -3.778 0.559 ----- -1.714 -0.585 -0.244 RESID 84 (I): 0.282 ----- ----- -2.525 -2.472 1.570 RESID 85 (P): ----- 0.436 ----- -1.119 -0.211 ----- RESID 86 (V): -0.909 0.434 ----- -1.143 -1.385 1.109 RESID 87 (V): 3.203 0.747 ----- -1.136 -0.512 0.639 RESID 88 (F): -1.210 0.036 ----- -1.121 -2.400 1.031 RESID 89 (S): -3.229 0.780 ----- -1.794 -1.429 1.783 RESID 90 (R): 3.889 0.238 ----- -0.884 1.223 0.957 RESID 91 (D): 8.109 -0.021 ----- -0.424 0.090 0.709 RESID 92 (G): 0.324 ----- ----- -0.432 ----- 0.413 RESID 93 (V): 1.539 0.164 ----- -1.977 -0.451 0.653 RESID 94 (V): 0.751 -0.017 ----- 0.580 -2.315 -0.016 RESID 95 (M): 0.387 -0.634 ----- -0.735 -1.125 0.629 RESID 96 (S): -5.528 0.499 ----- -1.482 0.855 -0.390 RESID 97 (A): -4.956 0.060 ----- -1.624 0.711 0.854 RESID 98 (T): -1.122 0.203 ----- -0.686 0.324 0.370 RESID 99 (I): 3.139 -0.549 ----- -0.987 0.219 0.985 RESID 100 (V): 7.011 -0.354 ----- 0.713 -2.949 0.513 RESID 101 (V): 4.049 -1.105 ----- 4.122 -0.236 0.912 RESID 102 (G): 0.416 ----- ----- -0.796 ----- -0.003 RESID 103 (E): -1.561 0.348 ----- -0.968 -0.706 0.148 RESID 104 (L): 4.413 0.603 ----- -3.410 3.520 0.187 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 97 Average Difference: -0.521 +/- 3.448 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 107 Average Difference: -0.007 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.660 ppm Count: 101 Average Difference: 0.776 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 1.705 ppm Count: 89 Average Difference: 0.436 +/- 1.658 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 97 Average Difference: -0.317 +/- 0.541 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 119.078 3.533 RESID 2 (L): HA 4.392 4.392 4.595 -0.203 RESID 2 (L): CA 54.332 54.332 55.729 -1.397 RESID 2 (L): CB 41.317 41.317 44.775 -3.458 RESID 2 (L): H 8.535 8.535 8.223 0.312 RESID 3 (T): N 112.475 112.475 117.213 -4.738 RESID 3 (T): HA 4.777 4.777 4.538 0.239 RESID 3 (T): CA 59.259 59.259 61.096 -1.837 RESID 3 (T): CB 70.185 70.185 69.862 0.323 RESID 3 (T): H 7.903 7.903 8.222 -0.319 RESID 4 (R): N 120.183 120.183 122.332 -2.149 RESID 4 (R): H 8.809 8.809 8.526 0.283 RESID 5 (P): HA 4.372 4.372 4.408 -0.036 RESID 5 (P): CA 65.017 65.017 63.295 1.722 RESID 5 (P): CB 31.588 31.588 30.579 1.009 RESID 6 (Y): N 120.727 120.727 122.661 -1.934 RESID 6 (Y): HA 4.634 4.634 4.626 0.008 RESID 6 (Y): CA 56.076 56.076 57.475 -1.399 RESID 6 (Y): CB 41.054 41.054 41.369 -0.315 RESID 6 (Y): H 7.530 7.530 8.114 -0.584 RESID 7 (L): N 126.575 126.575 122.966 3.609 RESID 7 (L): CB 42.407 42.407 42.459 -0.052 RESID 7 (L): H 8.500 8.500 8.300 0.200 RESID 8 (G): CA 45.707 45.707 44.952 0.755 RESID 9 (F): N 114.612 114.612 116.257 -1.645 RESID 9 (F): HA 5.358 5.358 4.900 0.458 RESID 9 (F): CA 55.262 55.262 55.474 -0.212 RESID 9 (F): CB 39.454 39.454 40.444 -0.990 RESID 9 (F): H 7.102 7.102 7.405 -0.303 RESID 10 (R): N 117.800 117.800 120.616 -2.816 RESID 10 (R): HA 4.671 4.671 4.659 0.012 RESID 10 (R): CA 53.399 53.399 54.870 -1.471 RESID 10 (R): CB 33.815 33.815 33.070 0.745 RESID 10 (R): H 8.206 8.206 8.758 -0.552 RESID 11 (V): N 117.216 117.216 117.333 -0.117 RESID 11 (V): HA 5.167 5.167 5.160 0.007 RESID 11 (V): CA 58.190 58.190 59.730 -1.540 RESID 11 (V): CB 33.875 33.875 34.044 -0.169 RESID 11 (V): H 8.601 8.601 8.291 0.310 RESID 12 (A): N 123.025 123.025 130.806 -7.781 RESID 12 (A): HA 4.580 4.580 4.758 -0.178 RESID 12 (A): CA 49.543 49.543 50.818 -1.275 RESID 12 (A): CB 21.782 21.782 20.392 1.390 RESID 12 (A): H 8.861 8.861 8.068 0.793 RESID 13 (V): N 121.395 121.395 123.226 -1.831 RESID 13 (V): HA 4.551 4.551 4.097 0.454 RESID 13 (V): CA 61.283 61.283 61.824 -0.541 RESID 13 (V): CB 31.694 31.694 32.519 -0.825 RESID 13 (V): H 8.585 8.585 8.625 -0.040 RESID 14 (G): N 117.546 117.546 116.598 0.948 RESID 14 (G): CA 43.384 43.384 45.570 -2.186 RESID 14 (G): H 8.789 8.789 8.206 0.583 RESID 15 (R): N 120.075 120.075 121.239 -1.164 RESID 15 (R): HA 5.110 5.110 4.792 0.318 RESID 15 (R): CA 53.893 53.893 54.644 -0.751 RESID 15 (R): CB 32.756 32.756 32.410 0.346 RESID 15 (R): H 8.299 8.299 8.377 -0.078 RESID 16 (D): N 123.872 123.872 120.838 3.034 RESID 16 (D): HA 4.745 4.745 4.787 -0.042 RESID 16 (D): CA 51.371 51.371 52.648 -1.277 RESID 16 (D): CB 40.752 40.752 42.128 -1.376 RESID 16 (D): H 8.619 8.619 8.554 0.065 RESID 17 (S): N 114.309 114.309 113.998 0.311 RESID 17 (S): HA 4.196 4.196 4.278 -0.082 RESID 17 (S): CA 59.950 59.950 60.611 -0.661 RESID 17 (S): CB 61.825 61.825 63.536 -1.711 RESID 17 (S): H 8.624 8.624 8.373 0.251 RESID 18 (S): N 117.903 117.903 115.375 2.528 RESID 18 (S): HA 4.597 4.597 4.339 0.258 RESID 18 (S): CA 57.732 57.732 58.803 -1.071 RESID 18 (S): CB 63.470 63.470 63.878 -0.408 RESID 18 (S): H 8.385 8.385 7.718 0.667 RESID 19 (G): N 109.883 109.883 107.289 2.594 RESID 19 (G): CA 44.171 44.171 44.822 -0.651 RESID 19 (G): H 8.214 8.214 8.053 0.161 RESID 20 (C): N 122.167 122.167 118.466 3.701 RESID 20 (C): HA 4.488 4.488 4.677 -0.189 RESID 20 (C): CA 58.037 58.037 57.611 0.426 RESID 20 (C): CB 26.685 26.685 29.755 -3.070 RESID 20 (C): H 8.286 8.286 8.154 0.132 RESID 21 (T): N 119.387 119.387 115.022 4.365 RESID 21 (T): HA 4.764 4.764 4.078 0.686 RESID 21 (T): CA 61.953 61.953 62.985 -1.032 RESID 21 (T): CB 68.795 68.795 67.905 0.890 RESID 21 (T): H 8.626 8.626 7.843 0.783 RESID 22 (T): N 116.611 116.611 116.861 -0.250 RESID 22 (T): HA 4.513 4.513 4.723 -0.210 RESID 22 (T): CA 58.918 58.918 60.617 -1.699 RESID 22 (T): CB 71.128 71.128 70.985 0.143 RESID 22 (T): H 8.343 8.343 8.211 0.132 RESID 23 (L): N 122.893 122.893 126.241 -3.348 RESID 23 (L): HA 4.932 4.932 5.154 -0.222 RESID 23 (L): CA 52.487 52.487 53.895 -1.408 RESID 23 (L): CB 42.265 42.265 44.233 -1.968 RESID 23 (L): H 9.157 9.157 8.777 0.380 RESID 24 (S): N 116.771 116.771 114.640 2.131 RESID 24 (S): HA 5.173 5.173 4.724 0.449 RESID 24 (S): CA 55.247 55.247 56.789 -1.542 RESID 24 (S): CB 64.841 64.841 64.518 0.323 RESID 24 (S): H 8.656 8.656 7.994 0.662 RESID 25 (I): N 122.747 122.747 127.226 -4.479 RESID 25 (I): HA 4.031 4.031 4.725 -0.694 RESID 25 (I): CA 61.270 61.270 61.192 0.078 RESID 25 (I): CB 34.649 34.649 38.450 -3.800 RESID 25 (I): H 9.023 9.023 9.046 -0.023 RESID 26 (Q): N 129.779 129.779 126.432 3.347 RESID 26 (Q): HA 4.429 4.429 4.470 -0.041 RESID 26 (Q): CA 54.587 54.587 56.539 -1.952 RESID 26 (Q): CB 30.276 30.276 29.395 0.881 RESID 26 (Q): H 9.093 9.093 8.677 0.416 RESID 27 (E): N 118.722 118.722 118.516 0.206 RESID 27 (E): CA 54.964 54.964 55.223 -0.259 RESID 27 (E): CB 33.022 33.022 33.761 -0.739 RESID 27 (E): H 7.479 7.479 7.788 -0.309 RESID 28 (V): HA 4.443 4.443 4.308 0.135 RESID 28 (V): CA 61.155 61.155 61.962 -0.806 RESID 28 (V): CB 33.680 33.680 31.394 2.286 RESID 29 (T): N 124.459 124.459 117.543 6.916 RESID 29 (T): HA 4.183 4.183 4.261 -0.078 RESID 29 (T): CA 62.474 62.474 63.758 -1.284 RESID 29 (T): CB 68.811 68.811 68.918 -0.107 RESID 29 (T): H 8.009 8.009 8.287 -0.278 RESID 30 (Q): N 130.053 130.053 120.768 9.285 RESID 30 (Q): HA 3.522 3.522 4.415 -0.893 RESID 30 (Q): CA 58.886 58.886 56.740 2.146 RESID 30 (Q): CB 27.305 27.305 26.786 0.519 RESID 30 (Q): H 9.321 9.321 8.485 0.836 RESID 31 (T): N 111.234 111.234 108.313 2.921 RESID 31 (T): HA 5.509 5.509 4.726 0.783 RESID 31 (T): CA 58.798 58.798 61.603 -2.805 RESID 31 (T): CB 71.374 71.374 69.874 1.500 RESID 31 (T): H 7.630 7.630 8.088 -0.458 RESID 32 (Y): N 121.998 121.998 121.912 0.086 RESID 32 (Y): HA 4.803 4.803 4.783 0.020 RESID 32 (Y): CA 54.799 54.799 57.769 -2.970 RESID 32 (Y): CB 39.718 39.718 41.769 -2.050 RESID 32 (Y): H 9.359 9.359 7.698 1.661 RESID 33 (T): N 114.039 114.039 113.256 0.783 RESID 33 (T): HA 4.390 4.390 4.564 -0.174 RESID 33 (T): CA 59.896 59.896 61.280 -1.384 RESID 33 (T): CB 69.135 69.135 71.177 -2.042 RESID 33 (T): H 7.985 7.985 8.061 -0.076 RESID 34 (G): N 113.445 113.445 108.657 4.788 RESID 34 (G): CA 44.072 44.072 45.757 -1.685 RESID 34 (G): H 8.698 8.698 8.615 0.083 RESID 35 (S): N 113.837 113.837 116.181 -2.344 RESID 35 (S): HA 4.264 4.264 4.209 0.055 RESID 35 (S): CA 57.651 57.651 60.099 -2.449 RESID 35 (S): CB 63.056 63.056 63.398 -0.342 RESID 35 (S): H 8.039 8.039 8.377 -0.338 RESID 36 (N): N 119.749 119.749 114.220 5.529 RESID 36 (N): HA 4.584 4.584 4.786 -0.202 RESID 36 (N): CA 52.781 52.781 53.363 -0.582 RESID 36 (N): CB 37.186 37.186 39.189 -2.003 RESID 36 (N): H 8.767 8.767 8.258 0.509 RESID 37 (G): N 110.628 110.628 106.071 4.557 RESID 37 (G): CA 44.585 44.585 45.803 -1.218 RESID 37 (G): H 8.496 8.496 7.857 0.639 RESID 38 (G): N 108.654 108.654 108.271 0.383 RESID 38 (G): CA 44.100 44.100 45.963 -1.863 RESID 38 (G): H 7.955 7.955 7.963 -0.008 RESID 39 (A): N 123.326 123.326 122.504 0.822 RESID 39 (A): HA 4.211 4.211 4.618 -0.407 RESID 39 (A): CA 50.838 50.838 51.956 -1.118 RESID 39 (A): CB 18.729 18.729 21.092 -2.363 RESID 39 (A): H 8.028 8.028 7.869 0.159 RESID 40 (D): N 119.573 119.573 119.515 0.058 RESID 40 (D): HA 4.387 4.387 4.275 0.112 RESID 40 (D): CA 53.994 53.994 55.289 -1.295 RESID 40 (D): CB 39.627 39.627 40.532 -0.905 RESID 40 (D): H 8.261 8.261 8.503 -0.242 RESID 41 (L): N 123.899 123.899 123.108 0.791 RESID 41 (L): HA 4.442 4.442 4.322 0.120 RESID 41 (L): CA 52.221 52.221 54.342 -2.121 RESID 41 (L): CB 43.009 43.009 44.738 -1.729 RESID 41 (L): H 8.663 8.663 7.551 1.112 RESID 42 (M): N 119.684 119.684 122.178 -2.494 RESID 42 (M): HA 4.730 4.730 4.324 0.406 RESID 42 (M): CA 54.695 54.695 57.395 -2.700 RESID 42 (M): CB 32.194 32.194 32.330 -0.136 RESID 42 (M): H 8.553 8.553 8.422 0.131 RESID 43 (G): N 113.052 113.052 111.537 1.515 RESID 43 (G): CA 43.378 43.378 45.752 -2.374 RESID 43 (G): H 8.618 8.618 8.333 0.285 RESID 44 (P): HA 4.720 4.720 4.846 -0.126 RESID 44 (P): CA 61.231 61.231 64.291 -3.060 RESID 44 (P): CB 31.953 31.953 31.579 0.374 RESID 45 (A): N 120.693 120.693 121.746 -1.053 RESID 45 (A): HA 3.984 3.984 4.222 -0.238 RESID 45 (A): CA 53.804 53.804 54.591 -0.787 RESID 45 (A): CB 17.967 17.967 18.344 -0.377 RESID 45 (A): H 7.524 7.524 7.639 -0.115 RESID 46 (F): N 122.306 122.306 118.847 3.459 RESID 46 (F): HA 3.962 3.962 4.320 -0.358 RESID 46 (F): CA 60.326 60.326 60.519 -0.193 RESID 46 (F): CB 38.620 38.620 39.445 -0.825 RESID 46 (F): H 8.603 8.603 8.227 0.376 RESID 47 (A): N 123.253 123.253 121.582 1.671 RESID 47 (A): HA 4.088 4.088 4.238 -0.150 RESID 47 (A): CA 53.951 53.951 54.571 -0.620 RESID 47 (A): CB 17.647 17.647 18.488 -0.841 RESID 47 (A): H 9.199 9.199 8.264 0.935 RESID 48 (A): N 117.571 117.571 119.069 -1.498 RESID 48 (A): HA 4.303 4.303 4.378 -0.075 RESID 48 (A): CA 51.687 51.687 51.735 -0.048 RESID 48 (A): CB 18.772 18.772 19.782 -1.010 RESID 48 (A): H 7.262 7.262 7.715 -0.453 RESID 49 (G): N 103.229 103.229 107.609 -4.380 RESID 49 (G): CA 43.619 43.619 45.117 -1.498 RESID 49 (G): H 7.461 7.461 7.648 -0.187 RESID 50 (L): N 120.470 120.470 121.132 -0.662 RESID 50 (L): HA 3.518 3.518 3.862 -0.344 RESID 50 (L): CA 54.412 54.412 55.997 -1.585 RESID 50 (L): CB 40.955 40.955 41.590 -0.635 RESID 50 (L): H 7.224 7.224 7.504 -0.280 RESID 51 (R): N 119.645 119.645 124.692 -5.047 RESID 51 (R): CA 52.491 52.491 53.891 -1.400 RESID 51 (R): CB 33.816 33.816 35.098 -1.282 RESID 51 (R): H 8.678 8.678 8.124 0.554 RESID 52 (V): N 119.995 119.995 116.727 3.268 RESID 52 (V): HA 3.223 3.223 3.776 -0.553 RESID 52 (V): CA 64.218 64.218 63.547 0.671 RESID 52 (V): CB 30.149 30.149 31.168 -1.019 RESID 52 (V): H 8.482 8.482 8.265 0.217 RESID 53 (G): N 117.052 117.052 115.186 1.866 RESID 53 (G): CA 43.425 43.425 44.729 -1.304 RESID 53 (G): H 9.122 9.122 9.223 -0.101 RESID 54 (D): N 124.203 124.203 121.439 2.764 RESID 54 (D): HA 4.833 4.833 4.879 -0.046 RESID 54 (D): CA 54.734 54.734 54.026 0.708 RESID 54 (D): CB 40.279 40.279 42.368 -2.089 RESID 54 (D): H 7.848 7.848 7.613 0.235 RESID 55 (Q): N 121.703 121.703 123.347 -1.644 RESID 55 (Q): HA 4.867 4.867 4.706 0.161 RESID 55 (Q): CA 53.526 53.526 55.051 -1.525 RESID 55 (Q): CB 29.032 29.032 30.493 -1.461 RESID 55 (Q): H 9.158 9.158 8.205 0.953 RESID 56 (L): N 124.733 124.733 126.496 -1.763 RESID 56 (L): HA 4.187 4.187 4.411 -0.224 RESID 56 (L): CA 55.195 55.195 54.938 0.257 RESID 56 (L): CB 42.013 42.013 41.799 0.214 RESID 56 (L): H 8.770 8.770 8.885 -0.115 RESID 57 (V): N 123.383 123.383 122.932 0.451 RESID 57 (V): HA 4.308 4.308 4.041 0.267 RESID 57 (V): CA 63.143 63.143 63.816 -0.673 RESID 57 (V): CB 32.635 32.635 32.369 0.266 RESID 57 (V): H 8.889 8.889 8.113 0.776 RESID 58 (R): N 118.094 118.094 117.019 1.075 RESID 58 (R): HA 5.338 5.338 3.980 1.358 RESID 58 (R): CA 54.212 54.212 58.999 -4.787 RESID 58 (R): CB 34.613 34.613 29.532 5.082 RESID 58 (R): H 8.531 8.531 8.198 0.333 RESID 59 (F): N 123.332 123.332 119.682 3.650 RESID 59 (F): HA 4.935 4.935 4.786 0.149 RESID 59 (F): CA 56.856 56.856 55.824 1.032 RESID 59 (F): CB 42.971 42.971 40.717 2.254 RESID 59 (F): H 9.295 9.295 8.394 0.901 RESID 60 (A): N 127.537 127.537 127.266 0.271 RESID 60 (A): HA 3.587 3.587 3.831 -0.244 RESID 60 (A): CA 52.374 52.374 53.370 -0.996 RESID 60 (A): CB 15.473 15.473 18.123 -2.650 RESID 60 (A): H 8.356 8.356 7.933 0.423 RESID 61 (G): N 103.058 103.058 105.314 -2.256 RESID 61 (G): CA 43.787 43.787 44.837 -1.050 RESID 61 (G): H 9.178 9.178 7.392 1.786 RESID 62 (Y): N 120.218 120.218 118.312 1.906 RESID 62 (Y): HA 4.630 4.630 4.076 0.554 RESID 62 (Y): CA 56.577 56.577 59.280 -2.703 RESID 62 (Y): CB 38.892 38.892 36.505 2.386 RESID 62 (Y): H 7.888 7.888 7.512 0.376 RESID 63 (T): N 120.933 120.933 111.108 9.825 RESID 63 (T): HA 4.479 4.479 4.868 -0.389 RESID 63 (T): CA 62.851 62.851 61.089 1.762 RESID 63 (T): CB 67.848 67.848 71.802 -3.954 RESID 63 (T): H 9.108 9.108 7.598 1.510 RESID 64 (V): N 121.039 121.039 124.719 -3.680 RESID 64 (V): HA 4.599 4.599 4.650 -0.051 RESID 64 (V): CA 58.867 58.867 59.084 -0.217 RESID 64 (V): CB 33.004 33.004 35.044 -2.041 RESID 64 (V): H 7.782 7.782 8.464 -0.682 RESID 65 (T): N 114.373 114.373 118.360 -3.987 RESID 65 (T): HA 4.452 4.452 4.344 0.108 RESID 65 (T): CA 60.536 60.536 62.982 -2.446 RESID 65 (T): CB 69.037 69.037 69.315 -0.278 RESID 65 (T): H 9.053 9.053 8.319 0.734 RESID 66 (E): N 115.766 115.766 119.482 -3.716 RESID 66 (E): HA 4.563 4.563 4.518 0.045 RESID 66 (E): CA 53.387 53.387 55.695 -2.308 RESID 66 (E): CB 31.565 31.565 30.904 0.662 RESID 66 (E): H 7.345 7.345 7.784 -0.439 RESID 67 (L): N 124.674 124.674 118.051 6.623 RESID 67 (L): HA 3.934 3.934 4.636 -0.702 RESID 67 (L): CA 57.535 57.535 57.564 -0.029 RESID 67 (L): CB 41.053 41.053 40.829 0.224 RESID 67 (L): H 8.906 8.906 8.486 0.420 RESID 68 (A): N 120.493 120.493 121.762 -1.269 RESID 68 (A): HA 4.136 4.136 4.077 0.059 RESID 68 (A): CA 54.674 54.674 55.045 -0.371 RESID 68 (A): CB 16.521 16.521 17.612 -1.091 RESID 68 (A): H 9.022 9.022 8.580 0.442 RESID 69 (A): N 119.695 119.695 121.470 -1.775 RESID 69 (A): HA 4.162 4.162 4.053 0.109 RESID 69 (A): CA 54.020 54.020 54.943 -0.923 RESID 69 (A): CB 17.663 17.663 18.382 -0.719 RESID 69 (A): H 7.258 7.258 7.424 -0.166 RESID 70 (F): N 119.274 119.274 119.158 0.116 RESID 70 (F): HA 3.959 3.959 4.181 -0.222 RESID 70 (F): CA 60.960 60.960 60.924 0.036 RESID 70 (F): CB 38.432 38.432 39.486 -1.054 RESID 70 (F): H 7.769 7.769 7.778 -0.009 RESID 71 (N): N 117.363 117.363 118.425 -1.062 RESID 71 (N): HA 4.102 4.102 4.391 -0.289 RESID 71 (N): CA 54.697 54.697 56.030 -1.333 RESID 71 (N): CB 36.073 36.073 38.459 -2.386 RESID 71 (N): H 8.801 8.801 8.847 -0.046 RESID 72 (T): N 119.746 119.746 117.599 2.147 RESID 72 (T): HA 4.220 4.220 3.974 0.246 RESID 72 (T): CA 65.927 65.927 67.374 -1.447 RESID 72 (T): CB 67.600 67.600 69.025 -1.425 RESID 72 (T): H 8.109 8.109 7.940 0.169 RESID 73 (V): N 123.156 123.156 119.770 3.386 RESID 73 (V): HA 3.455 3.455 3.460 -0.005 RESID 73 (V): CA 66.156 66.156 66.035 0.121 RESID 73 (V): CB 30.336 30.336 31.068 -0.732 RESID 73 (V): H 7.744 7.744 7.838 -0.095 RESID 74 (V): N 120.420 120.420 119.213 1.207 RESID 74 (V): HA 3.366 3.366 3.430 -0.064 RESID 74 (V): CA 65.598 65.598 66.036 -0.438 RESID 74 (V): CB 30.485 30.485 31.163 -0.678 RESID 74 (V): H 8.154 8.154 7.366 0.788 RESID 75 (A): N 120.206 120.206 122.241 -2.035 RESID 75 (A): HA 3.995 3.995 4.008 -0.013 RESID 75 (A): CA 53.999 53.999 55.092 -1.093 RESID 75 (A): CB 16.964 16.964 18.402 -1.438 RESID 75 (A): H 7.788 7.788 7.848 -0.060 RESID 76 (R): N 114.701 114.701 115.258 -0.557 RESID 76 (R): HA 4.085 4.085 4.197 -0.112 RESID 76 (R): CA 56.982 56.982 56.925 0.057 RESID 76 (R): CB 30.684 30.684 29.728 0.956 RESID 76 (R): H 7.705 7.705 8.194 -0.489 RESID 77 (H): N 112.695 112.695 116.630 -3.935 RESID 77 (H): HA 4.810 4.810 4.533 0.277 RESID 77 (H): CA 56.161 56.161 57.113 -0.952 RESID 77 (H): CB 31.033 31.033 30.861 0.172 RESID 77 (H): H 8.123 8.123 7.641 0.482 RESID 78 (V): N 119.219 119.219 117.305 1.914 RESID 78 (V): HA 3.893 3.893 3.662 0.231 RESID 78 (V): CA 63.565 63.565 63.450 0.115 RESID 78 (V): CB 29.128 29.128 30.129 -1.001 RESID 78 (V): H 8.034 8.034 7.887 0.147 RESID 79 (R): N 126.908 126.908 119.898 7.010 RESID 79 (R): CA 51.361 51.361 53.207 -1.846 RESID 79 (R): CB 30.191 30.191 31.409 -1.218 RESID 79 (R): H 7.023 7.023 7.856 -0.833 RESID 80 (P): HA 4.025 4.025 4.500 -0.475 RESID 80 (P): CA 63.570 63.570 62.773 0.797 RESID 80 (P): CB 31.212 31.212 31.052 0.160 RESID 81 (S): N 115.039 115.039 117.601 -2.562 RESID 81 (S): HA 4.047 4.047 4.152 -0.105 RESID 81 (S): CA 60.713 60.713 58.905 1.808 RESID 81 (S): H 8.210 8.210 8.300 -0.090 RESID 82 (A): N 123.546 123.546 128.071 -4.525 RESID 82 (A): HA 4.346 4.346 4.723 -0.377 RESID 82 (A): CA 51.506 51.506 51.412 0.094 RESID 82 (A): CB 19.095 19.095 22.750 -3.655 RESID 82 (A): H 7.770 7.770 7.737 0.033 RESID 83 (S): N 116.753 116.753 118.197 -1.444 RESID 83 (S): HA 5.129 5.129 5.633 -0.504 RESID 83 (S): CA 56.582 56.582 56.994 -0.412 RESID 83 (S): CB 62.554 62.554 64.120 -1.566 RESID 83 (S): H 8.524 8.524 8.466 0.058 RESID 84 (I): N 126.985 126.985 120.890 6.095 RESID 84 (I): CA 54.786 54.786 57.378 -2.592 RESID 84 (I): CB 38.424 38.424 39.618 -1.194 RESID 84 (I): H 9.599 9.599 8.246 1.353 RESID 85 (P): HA 4.945 4.945 4.499 0.446 RESID 85 (P): CA 61.554 61.554 62.702 -1.148 RESID 85 (P): CB 31.427 31.427 31.049 0.378 RESID 86 (V): N 123.811 123.811 125.551 -1.740 RESID 86 (V): HA 4.849 4.849 4.272 0.577 RESID 86 (V): CA 59.773 59.773 61.050 -1.277 RESID 86 (V): CB 34.644 34.644 34.186 0.458 RESID 86 (V): H 9.033 9.033 7.679 1.354 RESID 87 (V): N 127.839 127.839 126.320 1.519 RESID 87 (V): HA 4.972 4.972 3.784 1.188 RESID 87 (V): CA 60.693 60.693 62.162 -1.469 RESID 87 (V): CB 32.418 32.418 32.110 0.308 RESID 87 (V): H 9.132 9.132 8.411 0.721 RESID 88 (F): N 127.301 127.301 125.795 1.506 RESID 88 (F): HA 5.618 5.618 5.469 0.149 RESID 88 (F): CA 54.211 54.211 55.154 -0.943 RESID 88 (F): CB 41.002 41.002 41.881 -0.879 RESID 88 (F): H 9.248 9.248 7.684 1.564 RESID 89 (S): N 113.734 113.734 113.152 0.582 RESID 89 (S): HA 5.336 5.336 5.255 0.081 RESID 89 (S): CA 54.452 54.452 57.633 -3.181 RESID 89 (S): CB 64.474 64.474 66.573 -2.099 RESID 89 (S): H 9.689 9.689 8.257 1.432 RESID 90 (R): N 128.114 128.114 123.792 4.322 RESID 90 (R): HA 4.747 4.747 4.606 0.141 RESID 90 (R): CA 54.122 54.122 55.385 -1.263 RESID 90 (R): CB 32.336 32.336 31.216 1.120 RESID 90 (R): H 8.561 8.561 8.244 0.317 RESID 91 (D): N 129.790 129.790 122.284 7.506 RESID 91 (D): HA 4.269 4.269 4.366 -0.097 RESID 91 (D): CA 54.501 54.501 55.437 -0.936 RESID 91 (D): CB 39.081 39.081 38.775 0.306 RESID 91 (D): H 9.461 9.461 9.299 0.162 RESID 92 (G): N 102.404 102.404 102.303 0.101 RESID 92 (G): CA 44.305 44.305 44.984 -0.679 RESID 92 (G): H 8.391 8.391 8.378 0.013 RESID 93 (V): N 123.090 123.090 121.298 1.792 RESID 93 (V): HA 4.002 4.002 4.076 -0.074 RESID 93 (V): CA 61.266 61.266 63.173 -1.907 RESID 93 (V): CB 31.818 31.818 32.491 -0.673 RESID 93 (V): H 7.682 7.682 7.007 0.675 RESID 94 (V): N 128.414 128.414 127.628 0.786 RESID 94 (V): HA 4.134 4.134 4.329 -0.195 RESID 94 (V): CA 62.340 62.340 60.578 1.762 RESID 94 (V): CB 30.116 30.116 33.012 -2.896 RESID 94 (V): H 8.400 8.400 8.230 0.170 RESID 95 (M): N 129.196 129.196 129.315 -0.119 RESID 95 (M): HA 4.352 4.352 4.853 -0.501 RESID 95 (M): CA 53.674 53.674 54.038 -0.363 RESID 95 (M): CB 36.104 36.104 36.997 -0.893 RESID 95 (M): H 9.100 9.100 8.361 0.739 RESID 96 (S): N 111.540 111.540 115.565 -4.025 RESID 96 (S): HA 5.469 5.469 4.634 0.835 RESID 96 (S): CA 55.830 55.830 57.141 -1.311 RESID 96 (S): CB 65.471 65.471 64.879 0.592 RESID 96 (S): H 8.004 8.004 8.264 -0.260 RESID 97 (A): N 124.079 124.079 127.775 -3.696 RESID 97 (A): HA 4.788 4.788 4.652 0.136 RESID 97 (A): CA 50.399 50.399 51.835 -1.436 RESID 97 (A): CB 22.544 22.544 22.036 0.508 RESID 97 (A): H 9.145 9.145 7.742 1.403 RESID 98 (T): N 117.342 117.342 118.262 -0.920 RESID 98 (T): HA 4.823 4.823 4.507 0.316 RESID 98 (T): CA 61.053 61.053 61.998 -0.945 RESID 98 (T): CB 69.913 69.913 69.318 0.595 RESID 98 (T): H 8.754 8.754 8.368 0.386 RESID 99 (I): N 125.689 125.689 126.591 -0.902 RESID 99 (I): HA 4.111 4.111 4.390 -0.279 RESID 99 (I): CA 59.369 59.369 60.927 -1.558 RESID 99 (I): CB 39.691 39.691 39.041 0.650 RESID 99 (I): H 8.868 8.868 8.058 0.810 RESID 100 (V): N 129.871 129.871 125.215 4.656 RESID 100 (V): HA 4.666 4.666 4.809 -0.143 RESID 100 (V): CA 60.867 60.867 60.604 0.263 RESID 100 (V): CB 29.610 29.610 31.008 -1.398 RESID 100 (V): H 8.818 8.818 8.704 0.114 RESID 101 (V): N 128.299 128.299 127.334 0.965 RESID 101 (V): HA 3.369 3.369 4.261 -0.892 RESID 101 (V): CA 64.327 64.327 62.575 1.752 RESID 101 (V): CB 30.974 30.974 31.818 -0.844 RESID 101 (V): H 8.795 8.795 7.786 1.009 RESID 102 (G): N 115.466 115.466 116.206 -0.740 RESID 102 (G): CA 43.680 43.680 43.971 -0.291 RESID 102 (G): H 8.393 8.393 8.629 -0.236 RESID 103 (E): N 119.459 119.459 120.979 -1.520 RESID 103 (E): HA 4.955 4.955 4.085 0.870 RESID 103 (E): CA 54.746 54.746 58.192 -3.446 RESID 103 (E): CB 32.201 32.201 29.765 2.436 RESID 103 (E): H 8.386 8.386 8.283 0.103 RESID 104 (L): N 123.881 123.881 121.366 2.515 RESID 104 (L): HA 4.700 4.700 4.557 0.143 RESID 104 (L): CA 52.567 52.567 54.085 -1.518 RESID 104 (L): CB 44.058 44.058 42.814 1.244 RESID 104 (L): H 8.735 8.735 7.791 0.944 N HA C CA CB H RESID 3 (T): -4.738 0.239 ----- -1.837 0.323 -0.319 RESID 4 (R): -2.149 ----- ----- ----- ----- 0.283 RESID 5 (P): ----- -0.036 ----- 1.722 1.009 ----- RESID 6 (Y): -1.934 0.008 ----- -1.399 -0.315 -0.584 RESID 7 (L): 3.609 ----- ----- ----- -0.052 0.200 RESID 8 (G): ----- ----- ----- 0.755 ----- ----- RESID 9 (F): -1.645 0.458 ----- -0.212 -0.990 -0.303 RESID 10 (R): -2.816 0.012 ----- -1.471 0.745 -0.552 RESID 11 (V): -0.117 0.007 ----- -1.540 -0.169 0.310 RESID 12 (A): -7.781 -0.178 ----- -1.275 1.390 0.793 RESID 13 (V): -1.831 0.454 ----- -0.541 -0.825 -0.040 RESID 14 (G): 0.948 ----- ----- -2.186 ----- 0.583 RESID 15 (R): -1.164 0.318 ----- -0.751 0.346 -0.078 RESID 16 (D): 3.034 -0.042 ----- -1.277 -1.376 0.065 RESID 17 (S): 0.311 -0.082 ----- -0.661 -1.711 0.251 RESID 18 (S): 2.528 0.258 ----- -1.071 -0.408 0.667 RESID 19 (G): 2.594 ----- ----- -0.651 ----- 0.161 RESID 20 (C): 3.701 -0.189 ----- 0.426 -3.070 0.132 RESID 21 (T): 4.365 0.686 ----- -1.032 0.890 0.783 RESID 22 (T): -0.250 -0.210 ----- -1.699 0.143 0.132 RESID 23 (L): -3.348 -0.222 ----- -1.408 -1.968 0.380 RESID 24 (S): 2.131 0.449 ----- -1.542 0.323 0.662 RESID 25 (I): -4.479 -0.694 ----- 0.078 -3.800 -0.023 RESID 26 (Q): 3.347 -0.041 ----- -1.952 0.881 0.416 RESID 27 (E): 0.206 ----- ----- -0.259 -0.739 -0.309 RESID 28 (V): ----- 0.135 ----- -0.806 2.286 ----- RESID 29 (T): 6.916 -0.078 ----- -1.284 -0.107 -0.278 RESID 30 (Q): 9.285 -0.893 ----- 2.146 0.519 0.836 RESID 31 (T): 2.921 0.783 ----- -2.805 1.500 -0.458 RESID 32 (Y): 0.086 0.020 ----- -2.970 -2.050 1.661 RESID 33 (T): 0.783 -0.174 ----- -1.384 -2.042 -0.076 RESID 34 (G): 4.788 ----- ----- -1.685 ----- 0.083 RESID 35 (S): -2.344 0.055 ----- -2.449 -0.342 -0.338 RESID 36 (N): 5.529 -0.202 ----- -0.582 -2.003 0.509 RESID 37 (G): 4.557 ----- ----- -1.218 ----- 0.639 RESID 38 (G): 0.383 ----- ----- -1.863 ----- -0.008 RESID 39 (A): 0.822 -0.407 ----- -1.118 -2.363 0.159 RESID 40 (D): 0.058 0.112 ----- -1.295 -0.905 -0.242 RESID 41 (L): 0.791 0.120 ----- -2.121 -1.729 1.112 RESID 42 (M): -2.494 0.406 ----- -2.700 -0.136 0.131 RESID 43 (G): 1.515 ----- ----- -2.374 ----- 0.285 RESID 44 (P): ----- -0.126 ----- -3.060 0.374 ----- RESID 45 (A): -1.053 -0.238 ----- -0.787 -0.377 -0.115 RESID 46 (F): 3.459 -0.358 ----- -0.193 -0.825 0.376 RESID 47 (A): 1.671 -0.150 ----- -0.620 -0.841 0.935 RESID 48 (A): -1.498 -0.075 ----- -0.048 -1.010 -0.453 RESID 49 (G): -4.380 ----- ----- -1.498 ----- -0.187 RESID 50 (L): -0.662 -0.344 ----- -1.585 -0.635 -0.280 RESID 51 (R): -5.047 ----- ----- -1.400 -1.282 0.554 RESID 52 (V): 3.268 -0.553 ----- 0.671 -1.019 0.217 RESID 53 (G): 1.866 ----- ----- -1.304 ----- -0.101 RESID 54 (D): 2.764 -0.046 ----- 0.708 -2.089 0.235 RESID 55 (Q): -1.644 0.161 ----- -1.525 -1.461 0.953 RESID 56 (L): -1.763 -0.224 ----- 0.257 0.214 -0.115 RESID 57 (V): 0.451 0.267 ----- -0.673 0.266 0.776 RESID 58 (R): 1.075 1.358 ----- -4.787 5.082 0.333 RESID 59 (F): 3.650 0.149 ----- 1.032 2.254 0.901 RESID 60 (A): 0.271 -0.244 ----- -0.996 -2.650 0.423 RESID 61 (G): -2.256 ----- ----- -1.050 ----- 1.786 RESID 62 (Y): 1.906 0.554 ----- -2.703 2.386 0.376 RESID 63 (T): 9.825 -0.389 ----- 1.762 -3.954 1.510 RESID 64 (V): -3.680 -0.051 ----- -0.217 -2.041 -0.682 RESID 65 (T): -3.987 0.108 ----- -2.446 -0.278 0.734 RESID 66 (E): -3.716 0.045 ----- -2.308 0.662 -0.439 RESID 67 (L): 6.623 -0.702 ----- -0.029 0.224 0.420 RESID 68 (A): -1.269 0.059 ----- -0.371 -1.091 0.442 RESID 69 (A): -1.775 0.109 ----- -0.923 -0.719 -0.166 RESID 70 (F): 0.116 -0.222 ----- 0.036 -1.054 -0.009 RESID 71 (N): -1.062 -0.289 ----- -1.333 -2.386 -0.046 RESID 72 (T): 2.147 0.246 ----- -1.447 -1.425 0.169 RESID 73 (V): 3.386 -0.005 ----- 0.121 -0.732 -0.095 RESID 74 (V): 1.207 -0.064 ----- -0.438 -0.678 0.788 RESID 75 (A): -2.035 -0.013 ----- -1.093 -1.438 -0.060 RESID 76 (R): -0.557 -0.112 ----- 0.057 0.956 -0.489 RESID 77 (H): -3.935 0.277 ----- -0.952 0.172 0.482 RESID 78 (V): 1.914 0.231 ----- 0.115 -1.001 0.147 RESID 79 (R): 7.010 ----- ----- -1.846 -1.218 -0.833 RESID 80 (P): ----- -0.475 ----- 0.797 0.160 ----- RESID 81 (S): -2.562 -0.105 ----- 1.808 ----- -0.090 RESID 82 (A): -4.525 -0.377 ----- 0.094 -3.655 0.033 RESID 83 (S): -1.444 -0.504 ----- -0.412 -1.566 0.058 RESID 84 (I): 6.095 ----- ----- -2.592 -1.194 1.353 RESID 85 (P): ----- 0.446 ----- -1.148 0.378 ----- RESID 86 (V): -1.740 0.577 ----- -1.277 0.458 1.354 RESID 87 (V): 1.519 1.188 ----- -1.469 0.308 0.721 RESID 88 (F): 1.506 0.149 ----- -0.943 -0.879 1.564 RESID 89 (S): 0.582 0.081 ----- -3.181 -2.099 1.432 RESID 90 (R): 4.322 0.141 ----- -1.263 1.120 0.317 RESID 91 (D): 7.506 -0.097 ----- -0.936 0.306 0.162 RESID 92 (G): 0.101 ----- ----- -0.679 ----- 0.013 RESID 93 (V): 1.792 -0.074 ----- -1.907 -0.673 0.675 RESID 94 (V): 0.786 -0.195 ----- 1.762 -2.896 0.170 RESID 95 (M): -0.119 -0.501 ----- -0.363 -0.893 0.739 RESID 96 (S): -4.025 0.835 ----- -1.311 0.592 -0.260 RESID 97 (A): -3.696 0.136 ----- -1.436 0.508 1.403 RESID 98 (T): -0.920 0.316 ----- -0.945 0.595 0.386 RESID 99 (I): -0.902 -0.279 ----- -1.558 0.650 0.810 RESID 100 (V): 4.656 -0.143 ----- 0.263 -1.398 0.114 RESID 101 (V): 0.965 -0.892 ----- 1.752 -0.844 1.009 RESID 102 (G): -0.740 ----- ----- -0.291 ----- -0.236 RESID 103 (E): -1.520 0.870 ----- -3.446 2.436 0.103 RESID 104 (L): 2.515 0.143 ----- -1.518 1.244 0.944 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 97 Average Difference: -0.558 +/- 3.305 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 107 Average Difference: -0.014 +/- 0.405 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: 1.545 ppm Count: 101 Average Difference: 0.958 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 89 Average Difference: 0.507 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 97 Average Difference: -0.301 +/- 0.554 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 125.479 -2.868 RESID 2 (L): HA 4.392 4.392 4.572 -0.180 RESID 2 (L): CA 54.332 54.332 54.528 -0.196 RESID 2 (L): CB 41.317 41.317 40.253 1.064 RESID 2 (L): H 8.535 8.535 8.360 0.175 RESID 3 (T): N 112.475 112.475 114.078 -1.603 RESID 3 (T): HA 4.777 4.777 4.695 0.082 RESID 3 (T): CA 59.259 59.259 61.296 -2.037 RESID 3 (T): CB 70.185 70.185 71.256 -1.071 RESID 3 (T): H 7.903 7.903 7.832 0.071 RESID 4 (R): N 120.183 120.183 121.020 -0.837 RESID 4 (R): H 8.809 8.809 8.493 0.316 RESID 5 (P): HA 4.372 4.372 4.713 -0.341 RESID 5 (P): CA 65.017 65.017 63.077 1.940 RESID 5 (P): CB 31.588 31.588 31.097 0.491 RESID 6 (Y): N 120.727 120.727 123.741 -3.014 RESID 6 (Y): HA 4.634 4.634 4.636 -0.002 RESID 6 (Y): CA 56.076 56.076 57.263 -1.187 RESID 6 (Y): CB 41.054 41.054 41.737 -0.683 RESID 6 (Y): H 7.530 7.530 7.875 -0.345 RESID 7 (L): N 126.575 126.575 122.309 4.266 RESID 7 (L): CB 42.407 42.407 42.205 0.203 RESID 7 (L): H 8.500 8.500 8.222 0.278 RESID 8 (G): CA 45.707 45.707 45.367 0.340 RESID 9 (F): N 114.612 114.612 117.884 -3.272 RESID 9 (F): HA 5.358 5.358 5.031 0.327 RESID 9 (F): CA 55.262 55.262 55.721 -0.459 RESID 9 (F): CB 39.454 39.454 40.254 -0.800 RESID 9 (F): H 7.102 7.102 7.755 -0.653 RESID 10 (R): N 117.800 117.800 120.464 -2.664 RESID 10 (R): HA 4.671 4.671 4.526 0.145 RESID 10 (R): CA 53.399 53.399 55.075 -1.676 RESID 10 (R): CB 33.815 33.815 32.927 0.888 RESID 10 (R): H 8.206 8.206 8.499 -0.293 RESID 11 (V): N 117.216 117.216 122.240 -5.024 RESID 11 (V): HA 5.167 5.167 4.781 0.386 RESID 11 (V): CA 58.190 58.190 59.992 -1.802 RESID 11 (V): CB 33.875 33.875 34.688 -0.813 RESID 11 (V): H 8.601 8.601 8.385 0.216 RESID 12 (A): N 123.025 123.025 131.821 -8.796 RESID 12 (A): HA 4.580 4.580 4.816 -0.236 RESID 12 (A): CA 49.543 49.543 50.689 -1.146 RESID 12 (A): CB 21.782 21.782 20.916 0.866 RESID 12 (A): H 8.861 8.861 8.142 0.719 RESID 13 (V): N 121.395 121.395 124.395 -3.000 RESID 13 (V): HA 4.551 4.551 4.147 0.404 RESID 13 (V): CA 61.283 61.283 61.919 -0.636 RESID 13 (V): CB 31.694 31.694 32.304 -0.610 RESID 13 (V): H 8.585 8.585 8.714 -0.129 RESID 14 (G): N 117.546 117.546 116.580 0.966 RESID 14 (G): CA 43.384 43.384 45.757 -2.373 RESID 14 (G): H 8.789 8.789 8.042 0.747 RESID 15 (R): N 120.075 120.075 121.215 -1.140 RESID 15 (R): HA 5.110 5.110 4.734 0.376 RESID 15 (R): CA 53.893 53.893 55.195 -1.302 RESID 15 (R): CB 32.756 32.756 32.920 -0.164 RESID 15 (R): H 8.299 8.299 8.306 -0.007 RESID 16 (D): N 123.872 123.872 122.215 1.657 RESID 16 (D): HA 4.745 4.745 4.626 0.119 RESID 16 (D): CA 51.371 51.371 52.544 -1.173 RESID 16 (D): CB 40.752 40.752 41.527 -0.775 RESID 16 (D): H 8.619 8.619 8.263 0.356 RESID 17 (S): N 114.309 114.309 112.958 1.351 RESID 17 (S): HA 4.196 4.196 4.195 0.001 RESID 17 (S): CA 59.950 59.950 60.603 -0.653 RESID 17 (S): CB 61.825 61.825 63.377 -1.552 RESID 17 (S): H 8.624 8.624 8.286 0.338 RESID 18 (S): N 117.903 117.903 115.128 2.775 RESID 18 (S): HA 4.597 4.597 4.300 0.297 RESID 18 (S): CA 57.732 57.732 59.485 -1.753 RESID 18 (S): CB 63.470 63.470 63.693 -0.223 RESID 18 (S): H 8.385 8.385 7.784 0.601 RESID 19 (G): N 109.883 109.883 108.971 0.912 RESID 19 (G): CA 44.171 44.171 44.904 -0.733 RESID 19 (G): H 8.214 8.214 8.582 -0.368 RESID 20 (C): N 122.167 122.167 119.048 3.119 RESID 20 (C): HA 4.488 4.488 4.729 -0.241 RESID 20 (C): CA 58.037 58.037 59.543 -1.506 RESID 20 (C): CB 26.685 26.685 30.550 -3.865 RESID 20 (C): H 8.286 8.286 8.233 0.053 RESID 21 (T): N 119.387 119.387 115.510 3.877 RESID 21 (T): HA 4.764 4.764 4.718 0.046 RESID 21 (T): CA 61.953 61.953 62.134 -0.181 RESID 21 (T): CB 68.795 68.795 70.456 -1.661 RESID 21 (T): H 8.626 8.626 7.997 0.629 RESID 22 (T): N 116.611 116.611 115.883 0.728 RESID 22 (T): HA 4.513 4.513 4.762 -0.249 RESID 22 (T): CA 58.918 58.918 60.917 -1.999 RESID 22 (T): CB 71.128 71.128 71.586 -0.458 RESID 22 (T): H 8.343 8.343 8.214 0.129 RESID 23 (L): N 122.893 122.893 126.917 -4.024 RESID 23 (L): HA 4.932 4.932 5.080 -0.148 RESID 23 (L): CA 52.487 52.487 53.852 -1.365 RESID 23 (L): CB 42.265 42.265 43.243 -0.978 RESID 23 (L): H 9.157 9.157 8.798 0.359 RESID 24 (S): N 116.771 116.771 120.135 -3.364 RESID 24 (S): HA 5.173 5.173 4.614 0.559 RESID 24 (S): CA 55.247 55.247 57.980 -2.733 RESID 24 (S): CB 64.841 64.841 63.631 1.210 RESID 24 (S): H 8.656 8.656 8.129 0.527 RESID 25 (I): N 122.747 122.747 125.994 -3.247 RESID 25 (I): HA 4.031 4.031 4.711 -0.680 RESID 25 (I): CA 61.270 61.270 60.810 0.460 RESID 25 (I): CB 34.649 34.649 37.711 -3.062 RESID 25 (I): H 9.023 9.023 8.886 0.137 RESID 26 (Q): N 129.779 129.779 126.906 2.873 RESID 26 (Q): HA 4.429 4.429 4.171 0.258 RESID 26 (Q): CA 54.587 54.587 58.020 -3.433 RESID 26 (Q): CB 30.276 30.276 29.188 1.088 RESID 26 (Q): H 9.093 9.093 8.449 0.644 RESID 27 (E): N 118.722 118.722 117.194 1.528 RESID 27 (E): CA 54.964 54.964 54.822 0.142 RESID 27 (E): CB 33.022 33.022 32.787 0.235 RESID 27 (E): H 7.479 7.479 7.812 -0.333 RESID 28 (V): HA 4.443 4.443 4.395 0.048 RESID 28 (V): CA 61.155 61.155 60.613 0.542 RESID 28 (V): CB 33.680 33.680 31.765 1.915 RESID 29 (T): N 124.459 124.459 117.343 7.116 RESID 29 (T): HA 4.183 4.183 4.262 -0.079 RESID 29 (T): CA 62.474 62.474 62.676 -0.202 RESID 29 (T): CB 68.811 68.811 68.606 0.205 RESID 29 (T): H 8.009 8.009 8.389 -0.380 RESID 30 (Q): N 130.053 130.053 121.601 8.452 RESID 30 (Q): HA 3.522 3.522 4.357 -0.835 RESID 30 (Q): CA 58.886 58.886 56.396 2.490 RESID 30 (Q): CB 27.305 27.305 26.663 0.642 RESID 30 (Q): H 9.321 9.321 8.423 0.898 RESID 31 (T): N 111.234 111.234 109.517 1.717 RESID 31 (T): HA 5.509 5.509 4.842 0.667 RESID 31 (T): CA 58.798 58.798 61.636 -2.838 RESID 31 (T): CB 71.374 71.374 70.156 1.218 RESID 31 (T): H 7.630 7.630 8.200 -0.570 RESID 32 (Y): N 121.998 121.998 120.973 1.025 RESID 32 (Y): HA 4.803 4.803 4.753 0.050 RESID 32 (Y): CA 54.799 54.799 57.423 -2.624 RESID 32 (Y): CB 39.718 39.718 42.186 -2.468 RESID 32 (Y): H 9.359 9.359 8.003 1.356 RESID 33 (T): N 114.039 114.039 115.270 -1.231 RESID 33 (T): HA 4.390 4.390 4.578 -0.188 RESID 33 (T): CA 59.896 59.896 60.087 -0.191 RESID 33 (T): CB 69.135 69.135 71.414 -2.279 RESID 33 (T): H 7.985 7.985 8.716 -0.731 RESID 34 (G): N 113.445 113.445 107.730 5.715 RESID 34 (G): CA 44.072 44.072 45.281 -1.209 RESID 34 (G): H 8.698 8.698 8.160 0.538 RESID 35 (S): N 113.837 113.837 113.614 0.223 RESID 35 (S): HA 4.264 4.264 3.973 0.291 RESID 35 (S): CA 57.651 57.651 58.904 -1.253 RESID 35 (S): CB 63.056 63.056 63.202 -0.146 RESID 35 (S): H 8.039 8.039 8.555 -0.516 RESID 36 (N): N 119.749 119.749 120.580 -0.831 RESID 36 (N): HA 4.584 4.584 4.479 0.105 RESID 36 (N): CA 52.781 52.781 55.192 -2.411 RESID 36 (N): CB 37.186 37.186 38.108 -0.922 RESID 36 (N): H 8.767 8.767 8.760 0.007 RESID 37 (G): N 110.628 110.628 106.114 4.514 RESID 37 (G): CA 44.585 44.585 46.118 -1.533 RESID 37 (G): H 8.496 8.496 8.105 0.391 RESID 38 (G): N 108.654 108.654 106.448 2.206 RESID 38 (G): CA 44.100 44.100 45.955 -1.855 RESID 38 (G): H 7.955 7.955 7.885 0.070 RESID 39 (A): N 123.326 123.326 120.341 2.985 RESID 39 (A): HA 4.211 4.211 4.523 -0.312 RESID 39 (A): CA 50.838 50.838 52.875 -2.037 RESID 39 (A): CB 18.729 18.729 20.445 -1.716 RESID 39 (A): H 8.028 8.028 8.153 -0.125 RESID 40 (D): N 119.573 119.573 116.898 2.675 RESID 40 (D): HA 4.387 4.387 4.793 -0.406 RESID 40 (D): CA 53.994 53.994 54.086 -0.092 RESID 40 (D): CB 39.627 39.627 42.790 -3.163 RESID 40 (D): H 8.261 8.261 7.879 0.382 RESID 41 (L): N 123.899 123.899 121.243 2.656 RESID 41 (L): HA 4.442 4.442 4.488 -0.046 RESID 41 (L): CA 52.221 52.221 55.257 -3.036 RESID 41 (L): CB 43.009 43.009 45.965 -2.956 RESID 41 (L): H 8.663 8.663 7.968 0.695 RESID 42 (M): N 119.684 119.684 121.333 -1.649 RESID 42 (M): HA 4.730 4.730 4.708 0.022 RESID 42 (M): CA 54.695 54.695 56.197 -1.502 RESID 42 (M): CB 32.194 32.194 32.072 0.122 RESID 42 (M): H 8.553 8.553 8.569 -0.016 RESID 43 (G): N 113.052 113.052 111.680 1.372 RESID 43 (G): CA 43.378 43.378 45.647 -2.269 RESID 43 (G): H 8.618 8.618 8.496 0.122 RESID 44 (P): HA 4.720 4.720 4.570 0.150 RESID 44 (P): CA 61.231 61.231 64.064 -2.833 RESID 44 (P): CB 31.953 31.953 31.243 0.710 RESID 45 (A): N 120.693 120.693 123.284 -2.591 RESID 45 (A): HA 3.984 3.984 4.155 -0.171 RESID 45 (A): CA 53.804 53.804 54.783 -0.979 RESID 45 (A): CB 17.967 17.967 18.297 -0.330 RESID 45 (A): H 7.524 7.524 7.726 -0.202 RESID 46 (F): N 122.306 122.306 117.346 4.960 RESID 46 (F): HA 3.962 3.962 4.517 -0.555 RESID 46 (F): CA 60.326 60.326 58.629 1.697 RESID 46 (F): CB 38.620 38.620 40.827 -2.207 RESID 46 (F): H 8.603 8.603 7.661 0.942 RESID 47 (A): N 123.253 123.253 122.219 1.034 RESID 47 (A): HA 4.088 4.088 4.190 -0.102 RESID 47 (A): CA 53.951 53.951 54.240 -0.289 RESID 47 (A): CB 17.647 17.647 18.560 -0.913 RESID 47 (A): H 9.199 9.199 8.007 1.192 RESID 48 (A): N 117.571 117.571 119.247 -1.676 RESID 48 (A): HA 4.303 4.303 4.361 -0.058 RESID 48 (A): CA 51.687 51.687 51.711 -0.023 RESID 48 (A): CB 18.772 18.772 19.629 -0.857 RESID 48 (A): H 7.262 7.262 7.397 -0.135 RESID 49 (G): N 103.229 103.229 106.667 -3.438 RESID 49 (G): CA 43.619 43.619 44.912 -1.293 RESID 49 (G): H 7.461 7.461 7.893 -0.432 RESID 50 (L): N 120.470 120.470 120.605 -0.135 RESID 50 (L): HA 3.518 3.518 4.213 -0.695 RESID 50 (L): CA 54.412 54.412 55.457 -1.045 RESID 50 (L): CB 40.955 40.955 41.395 -0.440 RESID 50 (L): H 7.224 7.224 7.859 -0.635 RESID 51 (R): N 119.645 119.645 123.434 -3.789 RESID 51 (R): CA 52.491 52.491 53.875 -1.384 RESID 51 (R): CB 33.816 33.816 34.543 -0.727 RESID 51 (R): H 8.678 8.678 8.115 0.563 RESID 52 (V): N 119.995 119.995 118.501 1.494 RESID 52 (V): HA 3.223 3.223 4.002 -0.779 RESID 52 (V): CA 64.218 64.218 63.399 0.819 RESID 52 (V): CB 30.149 30.149 31.334 -1.185 RESID 52 (V): H 8.482 8.482 8.333 0.149 RESID 53 (G): N 117.052 117.052 114.909 2.143 RESID 53 (G): CA 43.425 43.425 44.928 -1.503 RESID 53 (G): H 9.122 9.122 9.079 0.043 RESID 54 (D): N 124.203 124.203 121.529 2.674 RESID 54 (D): HA 4.833 4.833 5.019 -0.186 RESID 54 (D): CA 54.734 54.734 53.783 0.951 RESID 54 (D): CB 40.279 40.279 42.053 -1.774 RESID 54 (D): H 7.848 7.848 7.703 0.145 RESID 55 (Q): N 121.703 121.703 122.187 -0.484 RESID 55 (Q): HA 4.867 4.867 5.215 -0.348 RESID 55 (Q): CA 53.526 53.526 54.970 -1.444 RESID 55 (Q): CB 29.032 29.032 31.469 -2.437 RESID 55 (Q): H 9.158 9.158 8.381 0.777 RESID 56 (L): N 124.733 124.733 123.840 0.893 RESID 56 (L): HA 4.187 4.187 4.686 -0.499 RESID 56 (L): CA 55.195 55.195 53.862 1.333 RESID 56 (L): CB 42.013 42.013 43.319 -1.306 RESID 56 (L): H 8.770 8.770 8.262 0.508 RESID 57 (V): N 123.383 123.383 120.492 2.891 RESID 57 (V): HA 4.308 4.308 4.280 0.028 RESID 57 (V): CA 63.143 63.143 62.963 0.180 RESID 57 (V): CB 32.635 32.635 32.674 -0.039 RESID 57 (V): H 8.889 8.889 8.138 0.751 RESID 58 (R): N 118.094 118.094 119.292 -1.198 RESID 58 (R): HA 5.338 5.338 4.015 1.323 RESID 58 (R): CA 54.212 54.212 59.167 -4.955 RESID 58 (R): CB 34.613 34.613 29.352 5.261 RESID 58 (R): H 8.531 8.531 8.388 0.143 RESID 59 (F): N 123.332 123.332 120.573 2.759 RESID 59 (F): HA 4.935 4.935 4.764 0.171 RESID 59 (F): CA 56.856 56.856 55.708 1.148 RESID 59 (F): CB 42.971 42.971 41.505 1.466 RESID 59 (F): H 9.295 9.295 8.216 1.079 RESID 60 (A): N 127.537 127.537 127.748 -0.211 RESID 60 (A): HA 3.587 3.587 3.746 -0.159 RESID 60 (A): CA 52.374 52.374 53.012 -0.638 RESID 60 (A): CB 15.473 15.473 17.644 -2.171 RESID 60 (A): H 8.356 8.356 8.105 0.251 RESID 61 (G): N 103.058 103.058 110.533 -7.475 RESID 61 (G): CA 43.787 43.787 44.702 -0.915 RESID 61 (G): H 9.178 9.178 7.739 1.440 RESID 62 (Y): N 120.218 120.218 116.366 3.852 RESID 62 (Y): HA 4.630 4.630 4.203 0.427 RESID 62 (Y): CA 56.577 56.577 58.476 -1.899 RESID 62 (Y): CB 38.892 38.892 36.385 2.507 RESID 62 (Y): H 7.888 7.888 7.306 0.582 RESID 63 (T): N 120.933 120.933 113.714 7.219 RESID 63 (T): HA 4.479 4.479 4.566 -0.087 RESID 63 (T): CA 62.851 62.851 62.178 0.673 RESID 63 (T): CB 67.848 67.848 69.823 -1.975 RESID 63 (T): H 9.108 9.108 8.368 0.740 RESID 64 (V): N 121.039 121.039 127.198 -6.159 RESID 64 (V): HA 4.599 4.599 4.534 0.065 RESID 64 (V): CA 58.867 58.867 60.386 -1.519 RESID 64 (V): CB 33.004 33.004 33.908 -0.904 RESID 64 (V): H 7.782 7.782 8.120 -0.338 RESID 65 (T): N 114.373 114.373 117.387 -3.014 RESID 65 (T): HA 4.452 4.452 4.290 0.162 RESID 65 (T): CA 60.536 60.536 63.771 -3.235 RESID 65 (T): CB 69.037 69.037 69.444 -0.406 RESID 65 (T): H 9.053 9.053 8.487 0.566 RESID 66 (E): N 115.766 115.766 118.447 -2.681 RESID 66 (E): HA 4.563 4.563 4.467 0.096 RESID 66 (E): CA 53.387 53.387 55.461 -2.074 RESID 66 (E): CB 31.565 31.565 31.375 0.190 RESID 66 (E): H 7.345 7.345 7.781 -0.436 RESID 67 (L): N 124.674 124.674 116.409 8.265 RESID 67 (L): HA 3.934 3.934 4.547 -0.613 RESID 67 (L): CA 57.535 57.535 57.660 -0.126 RESID 67 (L): CB 41.053 41.053 41.256 -0.203 RESID 67 (L): H 8.906 8.906 8.619 0.287 RESID 68 (A): N 120.493 120.493 122.087 -1.594 RESID 68 (A): HA 4.136 4.136 3.992 0.144 RESID 68 (A): CA 54.674 54.674 55.151 -0.477 RESID 68 (A): CB 16.521 16.521 17.757 -1.236 RESID 68 (A): H 9.022 9.022 8.168 0.854 RESID 69 (A): N 119.695 119.695 121.731 -2.036 RESID 69 (A): HA 4.162 4.162 4.208 -0.046 RESID 69 (A): CA 54.020 54.020 54.720 -0.700 RESID 69 (A): CB 17.663 17.663 18.524 -0.861 RESID 69 (A): H 7.258 7.258 7.597 -0.339 RESID 70 (F): N 119.274 119.274 118.870 0.404 RESID 70 (F): HA 3.959 3.959 4.223 -0.264 RESID 70 (F): CA 60.960 60.960 60.493 0.466 RESID 70 (F): CB 38.432 38.432 39.441 -1.009 RESID 70 (F): H 7.769 7.769 7.801 -0.032 RESID 71 (N): N 117.363 117.363 118.443 -1.080 RESID 71 (N): HA 4.102 4.102 4.306 -0.204 RESID 71 (N): CA 54.697 54.697 56.462 -1.765 RESID 71 (N): CB 36.073 36.073 38.865 -2.792 RESID 71 (N): H 8.801 8.801 8.610 0.191 RESID 72 (T): N 119.746 119.746 114.818 4.928 RESID 72 (T): HA 4.220 4.220 4.016 0.204 RESID 72 (T): CA 65.927 65.927 66.079 -0.152 RESID 72 (T): CB 67.600 67.600 68.931 -1.331 RESID 72 (T): H 8.109 8.109 7.896 0.213 RESID 73 (V): N 123.156 123.156 119.787 3.369 RESID 73 (V): HA 3.455 3.455 3.472 -0.017 RESID 73 (V): CA 66.156 66.156 65.704 0.452 RESID 73 (V): CB 30.336 30.336 31.012 -0.676 RESID 73 (V): H 7.744 7.744 7.758 -0.014 RESID 74 (V): N 120.420 120.420 120.061 0.359 RESID 74 (V): HA 3.366 3.366 3.534 -0.168 RESID 74 (V): CA 65.598 65.598 65.385 0.213 RESID 74 (V): CB 30.485 30.485 30.974 -0.489 RESID 74 (V): H 8.154 8.154 7.428 0.726 RESID 75 (A): N 120.206 120.206 120.436 -0.230 RESID 75 (A): HA 3.995 3.995 4.063 -0.068 RESID 75 (A): CA 53.999 53.999 54.337 -0.338 RESID 75 (A): CB 16.964 16.964 18.705 -1.741 RESID 75 (A): H 7.788 7.788 7.662 0.126 RESID 76 (R): N 114.701 114.701 116.795 -2.094 RESID 76 (R): HA 4.085 4.085 4.019 0.066 RESID 76 (R): CA 56.982 56.982 57.855 -0.873 RESID 76 (R): CB 30.684 30.684 29.994 0.690 RESID 76 (R): H 7.705 7.705 7.881 -0.176 RESID 77 (H): N 112.695 112.695 118.578 -5.883 RESID 77 (H): HA 4.810 4.810 4.516 0.294 RESID 77 (H): CA 56.161 56.161 54.645 1.516 RESID 77 (H): CB 31.033 31.033 28.182 2.851 RESID 77 (H): H 8.123 8.123 7.513 0.610 RESID 78 (V): N 119.219 119.219 121.739 -2.520 RESID 78 (V): HA 3.893 3.893 4.390 -0.497 RESID 78 (V): CA 63.565 63.565 60.336 3.229 RESID 78 (V): CB 29.128 29.128 31.705 -2.577 RESID 78 (V): H 8.034 8.034 7.607 0.427 RESID 79 (R): N 126.908 126.908 121.275 5.633 RESID 79 (R): CA 51.361 51.361 54.177 -2.816 RESID 79 (R): CB 30.191 30.191 30.533 -0.342 RESID 79 (R): H 7.023 7.023 7.781 -0.758 RESID 80 (P): HA 4.025 4.025 4.375 -0.350 RESID 80 (P): CA 63.570 63.570 64.367 -0.797 RESID 80 (P): CB 31.212 31.212 32.041 -0.829 RESID 81 (S): N 115.039 115.039 111.386 3.653 RESID 81 (S): HA 4.047 4.047 4.504 -0.457 RESID 81 (S): CA 60.713 60.713 58.056 2.657 RESID 81 (S): H 8.210 8.210 7.691 0.519 RESID 82 (A): N 123.546 123.546 124.466 -0.920 RESID 82 (A): HA 4.346 4.346 4.273 0.073 RESID 82 (A): CA 51.506 51.506 52.550 -1.044 RESID 82 (A): CB 19.095 19.095 19.481 -0.386 RESID 82 (A): H 7.770 7.770 7.445 0.325 RESID 83 (S): N 116.753 116.753 119.243 -2.490 RESID 83 (S): HA 5.129 5.129 4.857 0.272 RESID 83 (S): CA 56.582 56.582 57.631 -1.049 RESID 83 (S): CB 62.554 62.554 63.298 -0.744 RESID 83 (S): H 8.524 8.524 8.487 0.037 RESID 84 (I): N 126.985 126.985 127.079 -0.094 RESID 84 (I): CA 54.786 54.786 57.889 -3.103 RESID 84 (I): CB 38.424 38.424 39.565 -1.141 RESID 84 (I): H 9.599 9.599 7.958 1.641 RESID 85 (P): HA 4.945 4.945 4.460 0.485 RESID 85 (P): CA 61.554 61.554 62.643 -1.089 RESID 85 (P): CB 31.427 31.427 31.287 0.140 RESID 86 (V): N 123.811 123.811 126.410 -2.599 RESID 86 (V): HA 4.849 4.849 4.349 0.500 RESID 86 (V): CA 59.773 59.773 61.185 -1.412 RESID 86 (V): CB 34.644 34.644 34.866 -0.222 RESID 86 (V): H 9.033 9.033 7.924 1.109 RESID 87 (V): N 127.839 127.839 127.238 0.601 RESID 87 (V): HA 4.972 4.972 4.251 0.721 RESID 87 (V): CA 60.693 60.693 61.507 -0.814 RESID 87 (V): CB 32.418 32.418 31.583 0.835 RESID 87 (V): H 9.132 9.132 8.701 0.431 RESID 88 (F): N 127.301 127.301 128.264 -0.963 RESID 88 (F): HA 5.618 5.618 5.326 0.292 RESID 88 (F): CA 54.211 54.211 55.355 -1.144 RESID 88 (F): CB 41.002 41.002 42.370 -1.368 RESID 88 (F): H 9.248 9.248 8.109 1.139 RESID 89 (S): N 113.734 113.734 117.130 -3.396 RESID 89 (S): HA 5.336 5.336 4.713 0.623 RESID 89 (S): CA 54.452 54.452 56.842 -2.390 RESID 89 (S): CB 64.474 64.474 66.292 -1.818 RESID 89 (S): H 9.689 9.689 8.124 1.565 RESID 90 (R): N 128.114 128.114 124.154 3.960 RESID 90 (R): HA 4.747 4.747 4.626 0.121 RESID 90 (R): CA 54.122 54.122 55.116 -0.994 RESID 90 (R): CB 32.336 32.336 31.026 1.310 RESID 90 (R): H 8.561 8.561 7.882 0.679 RESID 91 (D): N 129.790 129.790 123.806 5.984 RESID 91 (D): HA 4.269 4.269 4.279 -0.010 RESID 91 (D): CA 54.501 54.501 55.194 -0.693 RESID 91 (D): CB 39.081 39.081 38.712 0.369 RESID 91 (D): H 9.461 9.461 9.450 0.011 RESID 92 (G): N 102.404 102.404 103.474 -1.070 RESID 92 (G): CA 44.305 44.305 45.017 -0.712 RESID 92 (G): H 8.391 8.391 8.144 0.247 RESID 93 (V): N 123.090 123.090 122.902 0.188 RESID 93 (V): HA 4.002 4.002 3.837 0.165 RESID 93 (V): CA 61.266 61.266 63.286 -2.020 RESID 93 (V): CB 31.818 31.818 32.114 -0.296 RESID 93 (V): H 7.682 7.682 7.049 0.633 RESID 94 (V): N 128.414 128.414 127.397 1.017 RESID 94 (V): HA 4.134 4.134 4.140 -0.006 RESID 94 (V): CA 62.340 62.340 61.070 1.270 RESID 94 (V): CB 30.116 30.116 32.307 -2.191 RESID 94 (V): H 8.400 8.400 8.159 0.241 RESID 95 (M): N 129.196 129.196 129.072 0.124 RESID 95 (M): HA 4.352 4.352 4.819 -0.467 RESID 95 (M): CA 53.674 53.674 54.116 -0.442 RESID 95 (M): CB 36.104 36.104 37.167 -1.063 RESID 95 (M): H 9.100 9.100 8.276 0.824 RESID 96 (S): N 111.540 111.540 115.905 -4.365 RESID 96 (S): HA 5.469 5.469 4.848 0.621 RESID 96 (S): CA 55.830 55.830 57.349 -1.519 RESID 96 (S): CB 65.471 65.471 64.965 0.506 RESID 96 (S): H 8.004 8.004 8.360 -0.356 RESID 97 (A): N 124.079 124.079 128.187 -4.108 RESID 97 (A): HA 4.788 4.788 4.788 0.000 RESID 97 (A): CA 50.399 50.399 52.039 -1.640 RESID 97 (A): CB 22.544 22.544 22.034 0.510 RESID 97 (A): H 9.145 9.145 8.171 0.974 RESID 98 (T): N 117.342 117.342 119.038 -1.696 RESID 98 (T): HA 4.823 4.823 4.593 0.230 RESID 98 (T): CA 61.053 61.053 62.114 -1.061 RESID 98 (T): CB 69.913 69.913 69.535 0.378 RESID 98 (T): H 8.754 8.754 8.439 0.315 RESID 99 (I): N 125.689 125.689 124.488 1.201 RESID 99 (I): HA 4.111 4.111 4.526 -0.415 RESID 99 (I): CA 59.369 59.369 60.318 -0.949 RESID 99 (I): CB 39.691 39.691 39.054 0.637 RESID 99 (I): H 8.868 8.868 8.027 0.841 RESID 100 (V): N 129.871 129.871 123.221 6.650 RESID 100 (V): HA 4.666 4.666 4.723 -0.057 RESID 100 (V): CA 60.867 60.867 60.570 0.297 RESID 100 (V): CB 29.610 29.610 31.114 -1.504 RESID 100 (V): H 8.818 8.818 8.399 0.419 RESID 101 (V): N 128.299 128.299 127.418 0.881 RESID 101 (V): HA 3.369 3.369 4.139 -0.770 RESID 101 (V): CA 64.327 64.327 62.397 1.930 RESID 101 (V): CB 30.974 30.974 32.234 -1.260 RESID 101 (V): H 8.795 8.795 7.795 1.000 RESID 102 (G): N 115.466 115.466 115.358 0.108 RESID 102 (G): CA 43.680 43.680 44.400 -0.720 RESID 102 (G): H 8.393 8.393 8.792 -0.399 RESID 103 (E): N 119.459 119.459 125.260 -5.801 RESID 103 (E): HA 4.955 4.955 4.476 0.479 RESID 103 (E): CA 54.746 54.746 56.214 -1.468 RESID 103 (E): CB 32.201 32.201 30.079 2.122 RESID 103 (E): H 8.386 8.386 8.791 -0.405 RESID 104 (L): N 123.881 123.881 116.941 6.940 RESID 104 (L): HA 4.700 4.700 4.632 0.068 RESID 104 (L): CA 52.567 52.567 54.557 -1.990 RESID 104 (L): CB 44.058 44.058 42.082 1.976 RESID 104 (L): H 8.735 8.735 7.893 0.842 N HA C CA CB H RESID 3 (T): -1.603 0.082 ----- -2.037 -1.071 0.071 RESID 4 (R): -0.837 ----- ----- ----- ----- 0.316 RESID 5 (P): ----- -0.341 ----- 1.940 0.491 ----- RESID 6 (Y): -3.014 -0.002 ----- -1.187 -0.683 -0.345 RESID 7 (L): 4.266 ----- ----- ----- 0.203 0.278 RESID 8 (G): ----- ----- ----- 0.340 ----- ----- RESID 9 (F): -3.272 0.327 ----- -0.459 -0.800 -0.653 RESID 10 (R): -2.664 0.145 ----- -1.676 0.888 -0.293 RESID 11 (V): -5.024 0.386 ----- -1.802 -0.813 0.216 RESID 12 (A): -8.796 -0.236 ----- -1.146 0.866 0.719 RESID 13 (V): -3.000 0.404 ----- -0.636 -0.610 -0.129 RESID 14 (G): 0.966 ----- ----- -2.373 ----- 0.747 RESID 15 (R): -1.140 0.376 ----- -1.302 -0.164 -0.007 RESID 16 (D): 1.657 0.119 ----- -1.173 -0.775 0.356 RESID 17 (S): 1.351 0.001 ----- -0.653 -1.552 0.338 RESID 18 (S): 2.775 0.297 ----- -1.753 -0.223 0.601 RESID 19 (G): 0.912 ----- ----- -0.733 ----- -0.368 RESID 20 (C): 3.119 -0.241 ----- -1.506 -3.865 0.053 RESID 21 (T): 3.877 0.046 ----- -0.181 -1.661 0.629 RESID 22 (T): 0.728 -0.249 ----- -1.999 -0.458 0.129 RESID 23 (L): -4.024 -0.148 ----- -1.365 -0.978 0.359 RESID 24 (S): -3.364 0.559 ----- -2.733 1.210 0.527 RESID 25 (I): -3.247 -0.680 ----- 0.460 -3.062 0.137 RESID 26 (Q): 2.873 0.258 ----- -3.433 1.088 0.644 RESID 27 (E): 1.528 ----- ----- 0.142 0.235 -0.333 RESID 28 (V): ----- 0.048 ----- 0.542 1.915 ----- RESID 29 (T): 7.116 -0.079 ----- -0.202 0.205 -0.380 RESID 30 (Q): 8.452 -0.835 ----- 2.490 0.642 0.898 RESID 31 (T): 1.717 0.667 ----- -2.838 1.218 -0.570 RESID 32 (Y): 1.025 0.050 ----- -2.624 -2.468 1.356 RESID 33 (T): -1.231 -0.188 ----- -0.191 -2.279 -0.731 RESID 34 (G): 5.715 ----- ----- -1.209 ----- 0.538 RESID 35 (S): 0.223 0.291 ----- -1.253 -0.146 -0.516 RESID 36 (N): -0.831 0.105 ----- -2.411 -0.922 0.007 RESID 37 (G): 4.514 ----- ----- -1.533 ----- 0.391 RESID 38 (G): 2.206 ----- ----- -1.855 ----- 0.070 RESID 39 (A): 2.985 -0.312 ----- -2.037 -1.716 -0.125 RESID 40 (D): 2.675 -0.406 ----- -0.092 -3.163 0.382 RESID 41 (L): 2.656 -0.046 ----- -3.036 -2.956 0.695 RESID 42 (M): -1.649 0.022 ----- -1.502 0.122 -0.016 RESID 43 (G): 1.372 ----- ----- -2.269 ----- 0.122 RESID 44 (P): ----- 0.150 ----- -2.833 0.710 ----- RESID 45 (A): -2.591 -0.171 ----- -0.979 -0.330 -0.202 RESID 46 (F): 4.960 -0.555 ----- 1.697 -2.207 0.942 RESID 47 (A): 1.034 -0.102 ----- -0.289 -0.913 1.192 RESID 48 (A): -1.676 -0.058 ----- -0.023 -0.857 -0.135 RESID 49 (G): -3.438 ----- ----- -1.293 ----- -0.432 RESID 50 (L): -0.135 -0.695 ----- -1.045 -0.440 -0.635 RESID 51 (R): -3.789 ----- ----- -1.384 -0.727 0.563 RESID 52 (V): 1.494 -0.779 ----- 0.819 -1.185 0.149 RESID 53 (G): 2.143 ----- ----- -1.503 ----- 0.043 RESID 54 (D): 2.674 -0.186 ----- 0.951 -1.774 0.145 RESID 55 (Q): -0.484 -0.348 ----- -1.444 -2.437 0.777 RESID 56 (L): 0.893 -0.499 ----- 1.333 -1.306 0.508 RESID 57 (V): 2.891 0.028 ----- 0.180 -0.039 0.751 RESID 58 (R): -1.198 1.323 ----- -4.955 5.261 0.143 RESID 59 (F): 2.759 0.171 ----- 1.148 1.466 1.079 RESID 60 (A): -0.211 -0.159 ----- -0.638 -2.171 0.251 RESID 61 (G): -7.475 ----- ----- -0.915 ----- 1.440 RESID 62 (Y): 3.852 0.427 ----- -1.899 2.507 0.582 RESID 63 (T): 7.219 -0.087 ----- 0.673 -1.975 0.740 RESID 64 (V): -6.159 0.065 ----- -1.519 -0.904 -0.338 RESID 65 (T): -3.014 0.162 ----- -3.235 -0.406 0.566 RESID 66 (E): -2.681 0.096 ----- -2.074 0.190 -0.436 RESID 67 (L): 8.265 -0.613 ----- -0.126 -0.203 0.287 RESID 68 (A): -1.594 0.144 ----- -0.477 -1.236 0.854 RESID 69 (A): -2.036 -0.046 ----- -0.700 -0.861 -0.339 RESID 70 (F): 0.404 -0.264 ----- 0.466 -1.009 -0.032 RESID 71 (N): -1.080 -0.204 ----- -1.765 -2.792 0.191 RESID 72 (T): 4.928 0.204 ----- -0.152 -1.331 0.213 RESID 73 (V): 3.369 -0.017 ----- 0.452 -0.676 -0.014 RESID 74 (V): 0.359 -0.168 ----- 0.213 -0.489 0.726 RESID 75 (A): -0.230 -0.068 ----- -0.338 -1.741 0.126 RESID 76 (R): -2.094 0.066 ----- -0.873 0.690 -0.176 RESID 77 (H): -5.883 0.294 ----- 1.516 2.851 0.610 RESID 78 (V): -2.520 -0.497 ----- 3.229 -2.577 0.427 RESID 79 (R): 5.633 ----- ----- -2.816 -0.342 -0.758 RESID 80 (P): ----- -0.350 ----- -0.797 -0.829 ----- RESID 81 (S): 3.653 -0.457 ----- 2.657 ----- 0.519 RESID 82 (A): -0.920 0.073 ----- -1.044 -0.386 0.325 RESID 83 (S): -2.490 0.272 ----- -1.049 -0.744 0.037 RESID 84 (I): -0.094 ----- ----- -3.103 -1.141 1.641 RESID 85 (P): ----- 0.485 ----- -1.089 0.140 ----- RESID 86 (V): -2.599 0.500 ----- -1.412 -0.222 1.109 RESID 87 (V): 0.601 0.721 ----- -0.814 0.835 0.431 RESID 88 (F): -0.963 0.292 ----- -1.144 -1.368 1.139 RESID 89 (S): -3.396 0.623 ----- -2.390 -1.818 1.565 RESID 90 (R): 3.960 0.121 ----- -0.994 1.310 0.679 RESID 91 (D): 5.984 -0.010 ----- -0.693 0.369 0.011 RESID 92 (G): -1.070 ----- ----- -0.712 ----- 0.247 RESID 93 (V): 0.188 0.165 ----- -2.020 -0.296 0.633 RESID 94 (V): 1.017 -0.006 ----- 1.270 -2.191 0.241 RESID 95 (M): 0.124 -0.467 ----- -0.442 -1.063 0.824 RESID 96 (S): -4.365 0.621 ----- -1.519 0.506 -0.356 RESID 97 (A): -4.108 0.000 ----- -1.640 0.510 0.974 RESID 98 (T): -1.696 0.230 ----- -1.061 0.378 0.315 RESID 99 (I): 1.201 -0.415 ----- -0.949 0.637 0.841 RESID 100 (V): 6.650 -0.057 ----- 0.297 -1.504 0.419 RESID 101 (V): 0.881 -0.770 ----- 1.930 -1.260 1.000 RESID 102 (G): 0.108 ----- ----- -0.720 ----- -0.399 RESID 103 (E): -5.801 0.479 ----- -1.468 2.122 -0.405 RESID 104 (L): 6.940 0.068 ----- -1.990 1.976 0.842 DATA CS_STAT_INFO N RMS: 3.506 ppm Count: 97 Average Difference: -0.274 +/- 3.513 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 107 Average Difference: -0.008 +/- 0.389 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: 1.632 ppm Count: 101 Average Difference: 0.861 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 89 Average Difference: 0.466 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 97 Average Difference: -0.296 +/- 0.529 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 120.720 1.891 RESID 2 (L): HA 4.392 4.392 4.527 -0.135 RESID 2 (L): CA 54.332 54.332 55.481 -1.149 RESID 2 (L): CB 41.317 41.317 42.499 -1.183 RESID 2 (L): H 8.535 8.535 7.644 0.891 RESID 3 (T): N 112.475 112.475 116.538 -4.063 RESID 3 (T): HA 4.777 4.777 4.685 0.092 RESID 3 (T): CA 59.259 59.259 59.550 -0.291 RESID 3 (T): CB 70.185 70.185 70.831 -0.646 RESID 3 (T): H 7.903 7.903 7.849 0.054 RESID 4 (R): N 120.183 120.183 120.352 -0.169 RESID 4 (R): H 8.809 8.809 8.501 0.308 RESID 5 (P): HA 4.372 4.372 4.563 -0.191 RESID 5 (P): CA 65.017 65.017 62.277 2.740 RESID 5 (P): CB 31.588 31.588 32.280 -0.692 RESID 6 (Y): N 120.727 120.727 117.197 3.530 RESID 6 (Y): HA 4.634 4.634 4.800 -0.166 RESID 6 (Y): CA 56.076 56.076 57.187 -1.111 RESID 6 (Y): CB 41.054 41.054 39.099 1.956 RESID 6 (Y): H 7.530 7.530 8.126 -0.596 RESID 7 (L): N 126.575 126.575 123.458 3.117 RESID 7 (L): CB 42.407 42.407 42.859 -0.452 RESID 7 (L): H 8.500 8.500 8.536 -0.036 RESID 8 (G): CA 45.707 45.707 45.208 0.499 RESID 9 (F): N 114.612 114.612 116.477 -1.865 RESID 9 (F): HA 5.358 5.358 5.114 0.244 RESID 9 (F): CA 55.262 55.262 55.294 -0.032 RESID 9 (F): CB 39.454 39.454 40.776 -1.321 RESID 9 (F): H 7.102 7.102 7.800 -0.698 RESID 10 (R): N 117.800 117.800 120.151 -2.351 RESID 10 (R): HA 4.671 4.671 4.597 0.074 RESID 10 (R): CA 53.399 53.399 54.680 -1.281 RESID 10 (R): CB 33.815 33.815 33.499 0.316 RESID 10 (R): H 8.206 8.206 8.584 -0.378 RESID 11 (V): N 117.216 117.216 114.364 2.852 RESID 11 (V): HA 5.167 5.167 5.226 -0.059 RESID 11 (V): CA 58.190 58.190 60.409 -2.219 RESID 11 (V): CB 33.875 33.875 35.703 -1.827 RESID 11 (V): H 8.601 8.601 8.144 0.457 RESID 12 (A): N 123.025 123.025 128.487 -5.462 RESID 12 (A): HA 4.580 4.580 4.828 -0.248 RESID 12 (A): CA 49.543 49.543 50.727 -1.184 RESID 12 (A): CB 21.782 21.782 20.246 1.536 RESID 12 (A): H 8.861 8.861 8.155 0.706 RESID 13 (V): N 121.395 121.395 123.459 -2.064 RESID 13 (V): HA 4.551 4.551 4.003 0.548 RESID 13 (V): CA 61.283 61.283 62.837 -1.554 RESID 13 (V): CB 31.694 31.694 32.616 -0.922 RESID 13 (V): H 8.585 8.585 8.601 -0.016 RESID 14 (G): N 117.546 117.546 116.423 1.123 RESID 14 (G): CA 43.384 43.384 45.565 -2.180 RESID 14 (G): H 8.789 8.789 8.031 0.758 RESID 15 (R): N 120.075 120.075 120.869 -0.794 RESID 15 (R): HA 5.110 5.110 4.676 0.434 RESID 15 (R): CA 53.893 53.893 55.215 -1.322 RESID 15 (R): CB 32.756 32.756 32.373 0.383 RESID 15 (R): H 8.299 8.299 8.393 -0.094 RESID 16 (D): N 123.872 123.872 123.015 0.857 RESID 16 (D): HA 4.745 4.745 4.765 -0.020 RESID 16 (D): CA 51.371 51.371 53.322 -1.951 RESID 16 (D): CB 40.752 40.752 42.681 -1.929 RESID 16 (D): H 8.619 8.619 8.495 0.124 RESID 17 (S): N 114.309 114.309 113.151 1.158 RESID 17 (S): HA 4.196 4.196 4.214 -0.018 RESID 17 (S): CA 59.950 59.950 60.581 -0.631 RESID 17 (S): CB 61.825 61.825 63.441 -1.616 RESID 17 (S): H 8.624 8.624 8.436 0.188 RESID 18 (S): N 117.903 117.903 115.405 2.498 RESID 18 (S): HA 4.597 4.597 4.304 0.293 RESID 18 (S): CA 57.732 57.732 59.352 -1.620 RESID 18 (S): CB 63.470 63.470 63.389 0.081 RESID 18 (S): H 8.385 8.385 7.689 0.696 RESID 19 (G): N 109.883 109.883 111.271 -1.388 RESID 19 (G): CA 44.171 44.171 44.979 -0.808 RESID 19 (G): H 8.214 8.214 7.959 0.255 RESID 20 (C): N 122.167 122.167 119.352 2.815 RESID 20 (C): HA 4.488 4.488 5.037 -0.549 RESID 20 (C): CA 58.037 58.037 58.481 -0.444 RESID 20 (C): CB 26.685 26.685 29.891 -3.206 RESID 20 (C): H 8.286 8.286 8.429 -0.143 RESID 21 (T): N 119.387 119.387 114.156 5.231 RESID 21 (T): HA 4.764 4.764 4.788 -0.024 RESID 21 (T): CA 61.953 61.953 62.202 -0.249 RESID 21 (T): CB 68.795 68.795 69.404 -0.609 RESID 21 (T): H 8.626 8.626 8.499 0.127 RESID 22 (T): N 116.611 116.611 116.882 -0.271 RESID 22 (T): HA 4.513 4.513 4.767 -0.254 RESID 22 (T): CA 58.918 58.918 60.429 -1.511 RESID 22 (T): CB 71.128 71.128 71.171 -0.043 RESID 22 (T): H 8.343 8.343 7.780 0.563 RESID 23 (L): N 122.893 122.893 124.508 -1.615 RESID 23 (L): HA 4.932 4.932 5.135 -0.203 RESID 23 (L): CA 52.487 52.487 53.804 -1.317 RESID 23 (L): CB 42.265 42.265 44.663 -2.398 RESID 23 (L): H 9.157 9.157 8.629 0.528 RESID 24 (S): N 116.771 116.771 115.701 1.070 RESID 24 (S): HA 5.173 5.173 4.834 0.339 RESID 24 (S): CA 55.247 55.247 57.089 -1.841 RESID 24 (S): CB 64.841 64.841 64.515 0.326 RESID 24 (S): H 8.656 8.656 7.944 0.712 RESID 25 (I): N 122.747 122.747 127.615 -4.868 RESID 25 (I): HA 4.031 4.031 4.621 -0.590 RESID 25 (I): CA 61.270 61.270 59.382 1.888 RESID 25 (I): CB 34.649 34.649 35.964 -1.315 RESID 25 (I): H 9.023 9.023 8.943 0.080 RESID 26 (Q): N 129.779 129.779 127.256 2.523 RESID 26 (Q): HA 4.429 4.429 4.193 0.236 RESID 26 (Q): CA 54.587 54.587 58.337 -3.750 RESID 26 (Q): CB 30.276 30.276 29.354 0.922 RESID 26 (Q): H 9.093 9.093 8.459 0.634 RESID 27 (E): N 118.722 118.722 117.005 1.717 RESID 27 (E): CA 54.964 54.964 54.596 0.368 RESID 27 (E): CB 33.022 33.022 33.035 -0.013 RESID 27 (E): H 7.479 7.479 7.970 -0.491 RESID 28 (V): HA 4.443 4.443 4.364 0.079 RESID 28 (V): CA 61.155 61.155 61.510 -0.355 RESID 28 (V): CB 33.680 33.680 31.966 1.714 RESID 29 (T): N 124.459 124.459 117.447 7.012 RESID 29 (T): HA 4.183 4.183 4.277 -0.094 RESID 29 (T): CA 62.474 62.474 61.822 0.652 RESID 29 (T): CB 68.811 68.811 68.654 0.156 RESID 29 (T): H 8.009 8.009 8.286 -0.277 RESID 30 (Q): N 130.053 130.053 120.156 9.897 RESID 30 (Q): HA 3.522 3.522 4.647 -1.125 RESID 30 (Q): CA 58.886 58.886 55.831 3.055 RESID 30 (Q): CB 27.305 27.305 27.449 -0.144 RESID 30 (Q): H 9.321 9.321 8.105 1.216 RESID 31 (T): N 111.234 111.234 108.667 2.567 RESID 31 (T): HA 5.509 5.509 4.512 0.997 RESID 31 (T): CA 58.798 58.798 61.423 -2.625 RESID 31 (T): CB 71.374 71.374 69.657 1.717 RESID 31 (T): H 7.630 7.630 7.831 -0.201 RESID 32 (Y): N 121.998 121.998 119.194 2.804 RESID 32 (Y): HA 4.803 4.803 5.349 -0.546 RESID 32 (Y): CA 54.799 54.799 55.382 -0.583 RESID 32 (Y): CB 39.718 39.718 40.598 -0.880 RESID 32 (Y): H 9.359 9.359 7.720 1.639 RESID 33 (T): N 114.039 114.039 114.781 -0.742 RESID 33 (T): HA 4.390 4.390 4.030 0.360 RESID 33 (T): CA 59.896 59.896 61.654 -1.758 RESID 33 (T): CB 69.135 69.135 69.989 -0.854 RESID 33 (T): H 7.985 7.985 9.205 -1.220 RESID 34 (G): N 113.445 113.445 108.699 4.746 RESID 34 (G): CA 44.072 44.072 45.154 -1.081 RESID 34 (G): H 8.698 8.698 8.231 0.467 RESID 35 (S): N 113.837 113.837 115.830 -1.993 RESID 35 (S): HA 4.264 4.264 4.441 -0.177 RESID 35 (S): CA 57.651 57.651 58.551 -0.900 RESID 35 (S): CB 63.056 63.056 63.146 -0.090 RESID 35 (S): H 8.039 8.039 7.870 0.169 RESID 36 (N): N 119.749 119.749 122.139 -2.390 RESID 36 (N): HA 4.584 4.584 4.840 -0.256 RESID 36 (N): CA 52.781 52.781 52.818 -0.037 RESID 36 (N): CB 37.186 37.186 38.472 -1.286 RESID 36 (N): H 8.767 8.767 8.573 0.194 RESID 37 (G): N 110.628 110.628 105.678 4.950 RESID 37 (G): CA 44.585 44.585 44.966 -0.381 RESID 37 (G): H 8.496 8.496 7.687 0.809 RESID 38 (G): N 108.654 108.654 108.764 -0.110 RESID 38 (G): CA 44.100 44.100 45.137 -1.037 RESID 38 (G): H 7.955 7.955 7.895 0.060 RESID 39 (A): N 123.326 123.326 126.389 -3.063 RESID 39 (A): HA 4.211 4.211 4.342 -0.131 RESID 39 (A): CA 50.838 50.838 52.511 -1.673 RESID 39 (A): CB 18.729 18.729 19.811 -1.082 RESID 39 (A): H 8.028 8.028 8.334 -0.306 RESID 40 (D): N 119.573 119.573 117.840 1.733 RESID 40 (D): HA 4.387 4.387 4.449 -0.062 RESID 40 (D): CA 53.994 53.994 54.516 -0.522 RESID 40 (D): CB 39.627 39.627 39.782 -0.155 RESID 40 (D): H 8.261 8.261 8.093 0.168 RESID 41 (L): N 123.899 123.899 122.759 1.140 RESID 41 (L): HA 4.442 4.442 4.304 0.138 RESID 41 (L): CA 52.221 52.221 56.731 -4.510 RESID 41 (L): CB 43.009 43.009 43.912 -0.903 RESID 41 (L): H 8.663 8.663 8.561 0.102 RESID 42 (M): N 119.684 119.684 117.409 2.275 RESID 42 (M): HA 4.730 4.730 4.510 0.220 RESID 42 (M): CA 54.695 54.695 55.660 -0.965 RESID 42 (M): CB 32.194 32.194 35.102 -2.908 RESID 42 (M): H 8.553 8.553 7.953 0.600 RESID 43 (G): N 113.052 113.052 110.418 2.634 RESID 43 (G): CA 43.378 43.378 46.341 -2.963 RESID 43 (G): H 8.618 8.618 8.547 0.071 RESID 44 (P): HA 4.720 4.720 4.466 0.254 RESID 44 (P): CA 61.231 61.231 63.614 -2.383 RESID 44 (P): CB 31.953 31.953 31.895 0.058 RESID 45 (A): N 120.693 120.693 119.701 0.992 RESID 45 (A): HA 3.984 3.984 4.546 -0.562 RESID 45 (A): CA 53.804 53.804 50.692 3.112 RESID 45 (A): CB 17.967 17.967 20.487 -2.520 RESID 45 (A): H 7.524 7.524 7.382 0.142 RESID 46 (F): N 122.306 122.306 118.268 4.038 RESID 46 (F): HA 3.962 3.962 3.867 0.095 RESID 46 (F): CA 60.326 60.326 60.832 -0.506 RESID 46 (F): CB 38.620 38.620 38.128 0.492 RESID 46 (F): H 8.603 8.603 8.943 -0.340 RESID 47 (A): N 123.253 123.253 122.214 1.039 RESID 47 (A): HA 4.088 4.088 3.998 0.090 RESID 47 (A): CA 53.951 53.951 54.757 -0.806 RESID 47 (A): CB 17.647 17.647 18.608 -0.961 RESID 47 (A): H 9.199 9.199 8.273 0.926 RESID 48 (A): N 117.571 117.571 118.952 -1.381 RESID 48 (A): HA 4.303 4.303 4.075 0.228 RESID 48 (A): CA 51.687 51.687 51.816 -0.129 RESID 48 (A): CB 18.772 18.772 19.218 -0.446 RESID 48 (A): H 7.262 7.262 8.094 -0.832 RESID 49 (G): N 103.229 103.229 106.646 -3.417 RESID 49 (G): CA 43.619 43.619 44.965 -1.346 RESID 49 (G): H 7.461 7.461 7.760 -0.299 RESID 50 (L): N 120.470 120.470 121.088 -0.618 RESID 50 (L): HA 3.518 3.518 4.042 -0.524 RESID 50 (L): CA 54.412 54.412 55.738 -1.326 RESID 50 (L): CB 40.955 40.955 40.377 0.578 RESID 50 (L): H 7.224 7.224 7.956 -0.732 RESID 51 (R): N 119.645 119.645 123.029 -3.384 RESID 51 (R): CA 52.491 52.491 53.982 -1.491 RESID 51 (R): CB 33.816 33.816 33.855 -0.039 RESID 51 (R): H 8.678 8.678 8.032 0.646 RESID 52 (V): N 119.995 119.995 118.455 1.540 RESID 52 (V): HA 3.223 3.223 4.139 -0.916 RESID 52 (V): CA 64.218 64.218 61.828 2.390 RESID 52 (V): CB 30.149 30.149 30.735 -0.586 RESID 52 (V): H 8.482 8.482 8.122 0.360 RESID 53 (G): N 117.052 117.052 115.095 1.957 RESID 53 (G): CA 43.425 43.425 45.280 -1.855 RESID 53 (G): H 9.122 9.122 9.052 0.070 RESID 54 (D): N 124.203 124.203 120.531 3.672 RESID 54 (D): HA 4.833 4.833 4.975 -0.142 RESID 54 (D): CA 54.734 54.734 53.538 1.196 RESID 54 (D): CB 40.279 40.279 42.067 -1.788 RESID 54 (D): H 7.848 7.848 7.669 0.179 RESID 55 (Q): N 121.703 121.703 121.800 -0.097 RESID 55 (Q): HA 4.867 4.867 4.693 0.174 RESID 55 (Q): CA 53.526 53.526 55.164 -1.638 RESID 55 (Q): CB 29.032 29.032 29.155 -0.123 RESID 55 (Q): H 9.158 9.158 8.343 0.815 RESID 56 (L): N 124.733 124.733 126.581 -1.848 RESID 56 (L): HA 4.187 4.187 4.451 -0.264 RESID 56 (L): CA 55.195 55.195 54.740 0.455 RESID 56 (L): CB 42.013 42.013 42.246 -0.233 RESID 56 (L): H 8.770 8.770 8.467 0.303 RESID 57 (V): N 123.383 123.383 123.693 -0.310 RESID 57 (V): HA 4.308 4.308 4.491 -0.183 RESID 57 (V): CA 63.143 63.143 60.340 2.803 RESID 57 (V): CB 32.635 32.635 33.413 -0.778 RESID 57 (V): H 8.889 8.889 7.880 1.009 RESID 58 (R): N 118.094 118.094 120.025 -1.931 RESID 58 (R): HA 5.338 5.338 4.720 0.618 RESID 58 (R): CA 54.212 54.212 56.095 -1.883 RESID 58 (R): CB 34.613 34.613 33.143 1.470 RESID 58 (R): H 8.531 8.531 8.804 -0.273 RESID 59 (F): N 123.332 123.332 119.881 3.451 RESID 59 (F): HA 4.935 4.935 4.769 0.166 RESID 59 (F): CA 56.856 56.856 55.469 1.387 RESID 59 (F): CB 42.971 42.971 41.404 1.567 RESID 59 (F): H 9.295 9.295 7.803 1.492 RESID 60 (A): N 127.537 127.537 128.180 -0.643 RESID 60 (A): HA 3.587 3.587 3.945 -0.358 RESID 60 (A): CA 52.374 52.374 51.701 0.673 RESID 60 (A): CB 15.473 15.473 16.709 -1.236 RESID 60 (A): H 8.356 8.356 8.049 0.307 RESID 61 (G): N 103.058 103.058 106.324 -3.266 RESID 61 (G): CA 43.787 43.787 44.245 -0.458 RESID 61 (G): H 9.178 9.178 7.732 1.446 RESID 62 (Y): N 120.218 120.218 116.051 4.167 RESID 62 (Y): HA 4.630 4.630 4.057 0.573 RESID 62 (Y): CA 56.577 56.577 58.550 -1.973 RESID 62 (Y): CB 38.892 38.892 35.038 3.854 RESID 62 (Y): H 7.888 7.888 7.421 0.467 RESID 63 (T): N 120.933 120.933 112.303 8.630 RESID 63 (T): HA 4.479 4.479 5.134 -0.655 RESID 63 (T): CA 62.851 62.851 61.728 1.123 RESID 63 (T): CB 67.848 67.848 71.579 -3.731 RESID 63 (T): H 9.108 9.108 7.762 1.346 RESID 64 (V): N 121.039 121.039 125.586 -4.547 RESID 64 (V): HA 4.599 4.599 4.620 -0.021 RESID 64 (V): CA 58.867 58.867 60.163 -1.296 RESID 64 (V): CB 33.004 33.004 35.422 -2.418 RESID 64 (V): H 7.782 7.782 8.409 -0.627 RESID 65 (T): N 114.373 114.373 119.196 -4.823 RESID 65 (T): HA 4.452 4.452 4.437 0.015 RESID 65 (T): CA 60.536 60.536 63.493 -2.957 RESID 65 (T): CB 69.037 69.037 69.144 -0.106 RESID 65 (T): H 9.053 9.053 8.331 0.722 RESID 66 (E): N 115.766 115.766 118.560 -2.794 RESID 66 (E): HA 4.563 4.563 4.577 -0.014 RESID 66 (E): CA 53.387 53.387 55.713 -2.326 RESID 66 (E): CB 31.565 31.565 30.809 0.756 RESID 66 (E): H 7.345 7.345 7.762 -0.417 RESID 67 (L): N 124.674 124.674 118.816 5.858 RESID 67 (L): HA 3.934 3.934 4.617 -0.683 RESID 67 (L): CA 57.535 57.535 58.032 -0.497 RESID 67 (L): CB 41.053 41.053 41.009 0.044 RESID 67 (L): H 8.906 8.906 8.474 0.432 RESID 68 (A): N 120.493 120.493 123.035 -2.542 RESID 68 (A): HA 4.136 4.136 4.014 0.122 RESID 68 (A): CA 54.674 54.674 55.326 -0.652 RESID 68 (A): CB 16.521 16.521 17.907 -1.387 RESID 68 (A): H 9.022 9.022 8.497 0.525 RESID 69 (A): N 119.695 119.695 121.389 -1.694 RESID 69 (A): HA 4.162 4.162 4.121 0.041 RESID 69 (A): CA 54.020 54.020 54.846 -0.826 RESID 69 (A): CB 17.663 17.663 18.226 -0.563 RESID 69 (A): H 7.258 7.258 8.228 -0.970 RESID 70 (F): N 119.274 119.274 118.699 0.575 RESID 70 (F): HA 3.959 3.959 4.247 -0.288 RESID 70 (F): CA 60.960 60.960 60.238 0.722 RESID 70 (F): CB 38.432 38.432 39.402 -0.970 RESID 70 (F): H 7.769 7.769 7.963 -0.194 RESID 71 (N): N 117.363 117.363 118.195 -0.832 RESID 71 (N): HA 4.102 4.102 4.355 -0.253 RESID 71 (N): CA 54.697 54.697 55.935 -1.238 RESID 71 (N): CB 36.073 36.073 38.547 -2.474 RESID 71 (N): H 8.801 8.801 8.595 0.206 RESID 72 (T): N 119.746 119.746 117.483 2.263 RESID 72 (T): HA 4.220 4.220 4.032 0.188 RESID 72 (T): CA 65.927 65.927 67.283 -1.356 RESID 72 (T): CB 67.600 67.600 68.766 -1.165 RESID 72 (T): H 8.109 8.109 7.798 0.311 RESID 73 (V): N 123.156 123.156 119.801 3.355 RESID 73 (V): HA 3.455 3.455 3.466 -0.011 RESID 73 (V): CA 66.156 66.156 66.429 -0.273 RESID 73 (V): CB 30.336 30.336 31.236 -0.900 RESID 73 (V): H 7.744 7.744 7.493 0.251 RESID 74 (V): N 120.420 120.420 119.340 1.080 RESID 74 (V): HA 3.366 3.366 3.489 -0.123 RESID 74 (V): CA 65.598 65.598 64.903 0.695 RESID 74 (V): CB 30.485 30.485 31.622 -1.137 RESID 74 (V): H 8.154 8.154 7.432 0.722 RESID 75 (A): N 120.206 120.206 119.977 0.229 RESID 75 (A): HA 3.995 3.995 3.910 0.085 RESID 75 (A): CA 53.999 53.999 54.385 -0.386 RESID 75 (A): CB 16.964 16.964 18.505 -1.541 RESID 75 (A): H 7.788 7.788 7.396 0.392 RESID 76 (R): N 114.701 114.701 118.168 -3.467 RESID 76 (R): HA 4.085 4.085 4.010 0.075 RESID 76 (R): CA 56.982 56.982 57.963 -0.981 RESID 76 (R): CB 30.684 30.684 29.914 0.770 RESID 76 (R): H 7.705 7.705 7.931 -0.226 RESID 77 (H): N 112.695 112.695 117.654 -4.959 RESID 77 (H): HA 4.810 4.810 4.533 0.277 RESID 77 (H): CA 56.161 56.161 54.524 1.637 RESID 77 (H): CB 31.033 31.033 27.130 3.903 RESID 77 (H): H 8.123 8.123 7.408 0.715 RESID 78 (V): N 119.219 119.219 119.637 -0.418 RESID 78 (V): HA 3.893 3.893 4.165 -0.272 RESID 78 (V): CA 63.565 63.565 61.255 2.310 RESID 78 (V): CB 29.128 29.128 32.033 -2.905 RESID 78 (V): H 8.034 8.034 7.853 0.181 RESID 79 (R): N 126.908 126.908 120.808 6.100 RESID 79 (R): CA 51.361 51.361 54.583 -3.222 RESID 79 (R): CB 30.191 30.191 30.314 -0.123 RESID 79 (R): H 7.023 7.023 7.791 -0.768 RESID 80 (P): HA 4.025 4.025 4.282 -0.257 RESID 80 (P): CA 63.570 63.570 63.133 0.437 RESID 80 (P): CB 31.212 31.212 31.951 -0.739 RESID 81 (S): N 115.039 115.039 117.492 -2.453 RESID 81 (S): HA 4.047 4.047 4.057 -0.010 RESID 81 (S): CA 60.713 60.713 58.795 1.918 RESID 81 (S): H 8.210 8.210 8.598 -0.388 RESID 82 (A): N 123.546 123.546 125.499 -1.953 RESID 82 (A): HA 4.346 4.346 4.639 -0.293 RESID 82 (A): CA 51.506 51.506 51.068 0.438 RESID 82 (A): CB 19.095 19.095 20.711 -1.616 RESID 82 (A): H 7.770 7.770 7.647 0.123 RESID 83 (S): N 116.753 116.753 120.182 -3.429 RESID 83 (S): HA 5.129 5.129 4.696 0.433 RESID 83 (S): CA 56.582 56.582 58.466 -1.884 RESID 83 (S): CB 62.554 62.554 63.799 -1.245 RESID 83 (S): H 8.524 8.524 8.687 -0.163 RESID 84 (I): N 126.985 126.985 126.556 0.429 RESID 84 (I): CA 54.786 54.786 57.297 -2.511 RESID 84 (I): CB 38.424 38.424 41.512 -3.088 RESID 84 (I): H 9.599 9.599 8.101 1.498 RESID 85 (P): HA 4.945 4.945 4.642 0.303 RESID 85 (P): CA 61.554 61.554 62.916 -1.362 RESID 85 (P): CB 31.427 31.427 31.108 0.319 RESID 86 (V): N 123.811 123.811 126.307 -2.496 RESID 86 (V): HA 4.849 4.849 4.416 0.433 RESID 86 (V): CA 59.773 59.773 61.626 -1.853 RESID 86 (V): CB 34.644 34.644 35.747 -1.103 RESID 86 (V): H 9.033 9.033 7.777 1.256 RESID 87 (V): N 127.839 127.839 127.320 0.519 RESID 87 (V): HA 4.972 4.972 4.208 0.764 RESID 87 (V): CA 60.693 60.693 62.278 -1.585 RESID 87 (V): CB 32.418 32.418 31.707 0.711 RESID 87 (V): H 9.132 9.132 8.688 0.444 RESID 88 (F): N 127.301 127.301 126.231 1.070 RESID 88 (F): HA 5.618 5.618 5.570 0.048 RESID 88 (F): CA 54.211 54.211 54.570 -0.359 RESID 88 (F): CB 41.002 41.002 42.095 -1.093 RESID 88 (F): H 9.248 9.248 8.049 1.199 RESID 89 (S): N 113.734 113.734 116.136 -2.402 RESID 89 (S): HA 5.336 5.336 4.850 0.486 RESID 89 (S): CA 54.452 54.452 57.029 -2.577 RESID 89 (S): CB 64.474 64.474 65.753 -1.279 RESID 89 (S): H 9.689 9.689 8.155 1.534 RESID 90 (R): N 128.114 128.114 127.114 1.000 RESID 90 (R): HA 4.747 4.747 4.574 0.173 RESID 90 (R): CA 54.122 54.122 54.955 -0.833 RESID 90 (R): CB 32.336 32.336 30.364 1.972 RESID 90 (R): H 8.561 8.561 8.091 0.470 RESID 91 (D): N 129.790 129.790 124.617 5.173 RESID 91 (D): HA 4.269 4.269 4.559 -0.290 RESID 91 (D): CA 54.501 54.501 55.148 -0.647 RESID 91 (D): CB 39.081 39.081 39.402 -0.321 RESID 91 (D): H 9.461 9.461 8.346 1.115 RESID 92 (G): N 102.404 102.404 106.870 -4.466 RESID 92 (G): CA 44.305 44.305 45.119 -0.814 RESID 92 (G): H 8.391 8.391 8.587 -0.196 RESID 93 (V): N 123.090 123.090 124.362 -1.272 RESID 93 (V): HA 4.002 4.002 3.951 0.051 RESID 93 (V): CA 61.266 61.266 63.152 -1.886 RESID 93 (V): CB 31.818 31.818 32.174 -0.356 RESID 93 (V): H 7.682 7.682 7.103 0.579 RESID 94 (V): N 128.414 128.414 128.963 -0.549 RESID 94 (V): HA 4.134 4.134 4.304 -0.170 RESID 94 (V): CA 62.340 62.340 60.058 2.282 RESID 94 (V): CB 30.116 30.116 32.880 -2.764 RESID 94 (V): H 8.400 8.400 8.161 0.239 RESID 95 (M): N 129.196 129.196 128.843 0.353 RESID 95 (M): HA 4.352 4.352 4.673 -0.321 RESID 95 (M): CA 53.674 53.674 54.379 -0.705 RESID 95 (M): CB 36.104 36.104 36.644 -0.540 RESID 95 (M): H 9.100 9.100 8.114 0.986 RESID 96 (S): N 111.540 111.540 116.355 -4.815 RESID 96 (S): HA 5.469 5.469 4.852 0.617 RESID 96 (S): CA 55.830 55.830 57.294 -1.464 RESID 96 (S): CB 65.471 65.471 64.489 0.982 RESID 96 (S): H 8.004 8.004 8.354 -0.350 RESID 97 (A): N 124.079 124.079 129.681 -5.602 RESID 97 (A): HA 4.788 4.788 4.786 0.002 RESID 97 (A): CA 50.399 50.399 51.626 -1.227 RESID 97 (A): CB 22.544 22.544 22.169 0.375 RESID 97 (A): H 9.145 9.145 8.378 0.767 RESID 98 (T): N 117.342 117.342 117.774 -0.432 RESID 98 (T): HA 4.823 4.823 4.568 0.255 RESID 98 (T): CA 61.053 61.053 60.943 0.110 RESID 98 (T): CB 69.913 69.913 68.982 0.931 RESID 98 (T): H 8.754 8.754 8.380 0.374 RESID 99 (I): N 125.689 125.689 127.810 -2.121 RESID 99 (I): HA 4.111 4.111 4.475 -0.364 RESID 99 (I): CA 59.369 59.369 60.436 -1.067 RESID 99 (I): CB 39.691 39.691 38.468 1.223 RESID 99 (I): H 8.868 8.868 7.992 0.876 RESID 100 (V): N 129.871 129.871 123.367 6.504 RESID 100 (V): HA 4.666 4.666 4.363 0.303 RESID 100 (V): CA 60.867 60.867 60.023 0.844 RESID 100 (V): CB 29.610 29.610 31.166 -1.556 RESID 100 (V): H 8.818 8.818 8.451 0.367 RESID 101 (V): N 128.299 128.299 128.221 0.078 RESID 101 (V): HA 3.369 3.369 4.231 -0.862 RESID 101 (V): CA 64.327 64.327 62.238 2.089 RESID 101 (V): CB 30.974 30.974 31.632 -0.658 RESID 101 (V): H 8.795 8.795 7.923 0.872 RESID 102 (G): N 115.466 115.466 114.930 0.536 RESID 102 (G): CA 43.680 43.680 44.644 -0.964 RESID 102 (G): H 8.393 8.393 8.217 0.176 RESID 103 (E): N 119.459 119.459 122.752 -3.293 RESID 103 (E): HA 4.955 4.955 4.309 0.646 RESID 103 (E): CA 54.746 54.746 56.614 -1.868 RESID 103 (E): CB 32.201 32.201 30.470 1.731 RESID 103 (E): H 8.386 8.386 8.672 -0.286 RESID 104 (L): N 123.881 123.881 113.734 10.147 RESID 104 (L): HA 4.700 4.700 4.660 0.040 RESID 104 (L): CA 52.567 52.567 53.708 -1.141 RESID 104 (L): CB 44.058 44.058 44.049 0.009 RESID 104 (L): H 8.735 8.735 7.330 1.405 N HA C CA CB H RESID 3 (T): -4.063 0.092 ----- -0.291 -0.646 0.054 RESID 4 (R): -0.169 ----- ----- ----- ----- 0.308 RESID 5 (P): ----- -0.191 ----- 2.740 -0.692 ----- RESID 6 (Y): 3.530 -0.166 ----- -1.111 1.956 -0.596 RESID 7 (L): 3.117 ----- ----- ----- -0.452 -0.036 RESID 8 (G): ----- ----- ----- 0.499 ----- ----- RESID 9 (F): -1.865 0.244 ----- -0.032 -1.321 -0.698 RESID 10 (R): -2.351 0.074 ----- -1.281 0.316 -0.378 RESID 11 (V): 2.852 -0.059 ----- -2.219 -1.827 0.457 RESID 12 (A): -5.462 -0.248 ----- -1.184 1.536 0.706 RESID 13 (V): -2.064 0.548 ----- -1.554 -0.922 -0.016 RESID 14 (G): 1.123 ----- ----- -2.180 ----- 0.758 RESID 15 (R): -0.794 0.434 ----- -1.322 0.383 -0.094 RESID 16 (D): 0.857 -0.020 ----- -1.951 -1.929 0.124 RESID 17 (S): 1.158 -0.018 ----- -0.631 -1.616 0.188 RESID 18 (S): 2.498 0.293 ----- -1.620 0.081 0.696 RESID 19 (G): -1.388 ----- ----- -0.808 ----- 0.255 RESID 20 (C): 2.815 -0.549 ----- -0.444 -3.206 -0.143 RESID 21 (T): 5.231 -0.024 ----- -0.249 -0.609 0.127 RESID 22 (T): -0.271 -0.254 ----- -1.511 -0.043 0.563 RESID 23 (L): -1.615 -0.203 ----- -1.317 -2.398 0.528 RESID 24 (S): 1.070 0.339 ----- -1.841 0.326 0.712 RESID 25 (I): -4.868 -0.590 ----- 1.888 -1.315 0.080 RESID 26 (Q): 2.523 0.236 ----- -3.750 0.922 0.634 RESID 27 (E): 1.717 ----- ----- 0.368 -0.013 -0.491 RESID 28 (V): ----- 0.079 ----- -0.355 1.714 ----- RESID 29 (T): 7.012 -0.094 ----- 0.652 0.156 -0.277 RESID 30 (Q): 9.897 -1.125 ----- 3.055 -0.144 1.216 RESID 31 (T): 2.567 0.997 ----- -2.625 1.717 -0.201 RESID 32 (Y): 2.804 -0.546 ----- -0.583 -0.880 1.639 RESID 33 (T): -0.742 0.360 ----- -1.758 -0.854 -1.220 RESID 34 (G): 4.746 ----- ----- -1.081 ----- 0.467 RESID 35 (S): -1.993 -0.177 ----- -0.900 -0.090 0.169 RESID 36 (N): -2.390 -0.256 ----- -0.037 -1.286 0.194 RESID 37 (G): 4.950 ----- ----- -0.381 ----- 0.809 RESID 38 (G): -0.110 ----- ----- -1.037 ----- 0.060 RESID 39 (A): -3.063 -0.131 ----- -1.673 -1.082 -0.306 RESID 40 (D): 1.733 -0.062 ----- -0.522 -0.155 0.168 RESID 41 (L): 1.140 0.138 ----- -4.510 -0.903 0.102 RESID 42 (M): 2.275 0.220 ----- -0.965 -2.908 0.600 RESID 43 (G): 2.634 ----- ----- -2.963 ----- 0.071 RESID 44 (P): ----- 0.254 ----- -2.383 0.058 ----- RESID 45 (A): 0.992 -0.562 ----- 3.112 -2.520 0.142 RESID 46 (F): 4.038 0.095 ----- -0.506 0.492 -0.340 RESID 47 (A): 1.039 0.090 ----- -0.806 -0.961 0.926 RESID 48 (A): -1.381 0.228 ----- -0.129 -0.446 -0.832 RESID 49 (G): -3.417 ----- ----- -1.346 ----- -0.299 RESID 50 (L): -0.618 -0.524 ----- -1.326 0.578 -0.732 RESID 51 (R): -3.384 ----- ----- -1.491 -0.039 0.646 RESID 52 (V): 1.540 -0.916 ----- 2.390 -0.586 0.360 RESID 53 (G): 1.957 ----- ----- -1.855 ----- 0.070 RESID 54 (D): 3.672 -0.142 ----- 1.196 -1.788 0.179 RESID 55 (Q): -0.097 0.174 ----- -1.638 -0.123 0.815 RESID 56 (L): -1.848 -0.264 ----- 0.455 -0.233 0.303 RESID 57 (V): -0.310 -0.183 ----- 2.803 -0.778 1.009 RESID 58 (R): -1.931 0.618 ----- -1.883 1.470 -0.273 RESID 59 (F): 3.451 0.166 ----- 1.387 1.567 1.492 RESID 60 (A): -0.643 -0.358 ----- 0.673 -1.236 0.307 RESID 61 (G): -3.266 ----- ----- -0.458 ----- 1.446 RESID 62 (Y): 4.167 0.573 ----- -1.973 3.854 0.467 RESID 63 (T): 8.630 -0.655 ----- 1.123 -3.731 1.346 RESID 64 (V): -4.547 -0.021 ----- -1.296 -2.418 -0.627 RESID 65 (T): -4.823 0.015 ----- -2.957 -0.106 0.722 RESID 66 (E): -2.794 -0.014 ----- -2.326 0.756 -0.417 RESID 67 (L): 5.858 -0.683 ----- -0.497 0.044 0.432 RESID 68 (A): -2.542 0.122 ----- -0.652 -1.387 0.525 RESID 69 (A): -1.694 0.041 ----- -0.826 -0.563 -0.970 RESID 70 (F): 0.575 -0.288 ----- 0.722 -0.970 -0.194 RESID 71 (N): -0.832 -0.253 ----- -1.238 -2.474 0.206 RESID 72 (T): 2.263 0.188 ----- -1.356 -1.165 0.311 RESID 73 (V): 3.355 -0.011 ----- -0.273 -0.900 0.251 RESID 74 (V): 1.080 -0.123 ----- 0.695 -1.137 0.722 RESID 75 (A): 0.229 0.085 ----- -0.386 -1.541 0.392 RESID 76 (R): -3.467 0.075 ----- -0.981 0.770 -0.226 RESID 77 (H): -4.959 0.277 ----- 1.637 3.903 0.715 RESID 78 (V): -0.418 -0.272 ----- 2.310 -2.905 0.181 RESID 79 (R): 6.100 ----- ----- -3.222 -0.123 -0.768 RESID 80 (P): ----- -0.257 ----- 0.437 -0.739 ----- RESID 81 (S): -2.453 -0.010 ----- 1.918 ----- -0.388 RESID 82 (A): -1.953 -0.293 ----- 0.438 -1.616 0.123 RESID 83 (S): -3.429 0.433 ----- -1.884 -1.245 -0.163 RESID 84 (I): 0.429 ----- ----- -2.511 -3.088 1.498 RESID 85 (P): ----- 0.303 ----- -1.362 0.319 ----- RESID 86 (V): -2.496 0.433 ----- -1.853 -1.103 1.256 RESID 87 (V): 0.519 0.764 ----- -1.585 0.711 0.444 RESID 88 (F): 1.070 0.048 ----- -0.359 -1.093 1.199 RESID 89 (S): -2.402 0.486 ----- -2.577 -1.279 1.534 RESID 90 (R): 1.000 0.173 ----- -0.833 1.972 0.470 RESID 91 (D): 5.173 -0.290 ----- -0.647 -0.321 1.115 RESID 92 (G): -4.466 ----- ----- -0.814 ----- -0.196 RESID 93 (V): -1.272 0.051 ----- -1.886 -0.356 0.579 RESID 94 (V): -0.549 -0.170 ----- 2.282 -2.764 0.239 RESID 95 (M): 0.353 -0.321 ----- -0.705 -0.540 0.986 RESID 96 (S): -4.815 0.617 ----- -1.464 0.982 -0.350 RESID 97 (A): -5.602 0.002 ----- -1.227 0.375 0.767 RESID 98 (T): -0.432 0.255 ----- 0.110 0.931 0.374 RESID 99 (I): -2.121 -0.364 ----- -1.067 1.223 0.876 RESID 100 (V): 6.504 0.303 ----- 0.844 -1.556 0.367 RESID 101 (V): 0.078 -0.862 ----- 2.089 -0.658 0.872 RESID 102 (G): 0.536 ----- ----- -0.964 ----- 0.176 RESID 103 (E): -3.293 0.646 ----- -1.868 1.731 -0.286 RESID 104 (L): 10.147 0.040 ----- -1.141 0.009 1.405 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 97 Average Difference: -0.345 +/- 3.362 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 107 Average Difference: -0.004 +/- 0.393 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: 1.628 ppm Count: 101 Average Difference: 0.659 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 89 Average Difference: 0.451 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 97 Average Difference: -0.302 +/- 0.605 ppm