For BMRB entry 18355: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.612 -0.273 RESID 2 (A): CA 52.220 52.220 51.792 0.428 RESID 2 (A): CB 19.484 19.484 19.516 -0.032 RESID 3 (M): N 119.476 119.476 123.511 -4.035 RESID 3 (M): HA 4.381 4.381 4.498 -0.117 RESID 3 (M): C 173.043 173.043 176.683 -3.640 RESID 3 (M): CA 55.337 55.337 54.938 0.399 RESID 3 (M): CB 33.034 33.034 33.744 -0.710 RESID 3 (M): H 8.451 8.451 8.479 -0.028 RESID 4 (A): N 125.085 125.085 131.117 -6.032 RESID 4 (A): HA 4.260 4.260 3.996 0.264 RESID 4 (A): C 174.773 174.773 175.097 -0.324 RESID 4 (A): CA 52.486 52.486 51.963 0.523 RESID 4 (A): CB 19.360 19.360 16.506 2.853 RESID 4 (A): H 8.261 8.261 8.658 -0.397 RESID 5 (F): N 119.233 119.233 118.790 0.443 RESID 5 (F): HA 4.585 4.585 4.639 -0.054 RESID 5 (F): C 172.996 172.996 174.397 -1.401 RESID 5 (F): CA 57.578 57.578 57.876 -0.298 RESID 5 (F): CB 39.352 39.352 39.750 -0.398 RESID 5 (F): H 8.251 8.251 8.058 0.193 RESID 6 (D): N 121.737 121.737 124.420 -2.683 RESID 6 (D): HA 4.590 4.590 4.793 -0.203 RESID 6 (D): C 173.991 173.991 176.383 -2.392 RESID 6 (D): CA 54.284 54.284 53.289 0.995 RESID 6 (D): CB 41.364 41.364 44.148 -2.784 RESID 6 (D): H 8.289 8.289 8.472 -0.183 RESID 7 (G): N 109.196 109.196 110.516 -1.320 RESID 7 (G): C 171.859 171.859 173.885 -2.026 RESID 7 (G): CA 45.493 45.493 44.819 0.674 RESID 7 (G): H 8.061 8.061 7.848 0.213 RESID 8 (E): N 120.473 120.473 121.371 -0.898 RESID 8 (E): HA 4.308 4.308 4.342 -0.034 RESID 8 (E): C 173.802 173.802 176.626 -2.824 RESID 8 (E): CA 56.572 56.572 55.556 1.016 RESID 8 (E): CB 30.369 30.369 30.924 -0.555 RESID 8 (E): H 8.245 8.245 8.630 -0.385 RESID 9 (D): N 120.765 120.765 123.714 -2.949 RESID 9 (D): HA 4.648 4.648 4.607 0.041 RESID 9 (D): C 173.446 173.446 176.256 -2.810 RESID 9 (D): CA 54.351 54.351 55.530 -1.179 RESID 9 (D): CB 41.407 41.407 40.988 0.419 RESID 9 (D): H 8.404 8.404 8.741 -0.337 RESID 10 (E): N 120.972 120.972 117.619 3.353 RESID 10 (E): HA 4.363 4.363 4.281 0.082 RESID 10 (E): C 173.802 173.802 176.255 -2.453 RESID 10 (E): CA 56.459 56.459 55.929 0.530 RESID 10 (E): CB 30.750 30.750 29.346 1.404 RESID 10 (E): H 8.184 8.184 8.383 -0.199 RESID 11 (V): N 123.292 123.292 115.603 7.689 RESID 11 (V): HA 4.252 4.252 4.406 -0.154 RESID 11 (V): C 173.612 173.612 175.938 -2.326 RESID 11 (V): CA 62.249 62.249 60.899 1.350 RESID 11 (V): CB 32.574 32.574 33.652 -1.078 RESID 11 (V): H 8.357 8.357 7.270 1.087 RESID 12 (T): N 118.143 118.143 115.790 2.353 RESID 12 (T): HA 4.502 4.502 4.423 0.079 RESID 12 (T): C 172.238 172.238 175.036 -2.798 RESID 12 (T): CA 61.121 61.121 61.546 -0.425 RESID 12 (T): CB 70.673 70.673 68.639 2.034 RESID 12 (T): H 8.466 8.466 8.375 0.091 RESID 13 (G): N 109.939 109.939 110.390 -0.451 RESID 13 (G): C 170.461 170.461 173.275 -2.814 RESID 13 (G): CA 45.548 45.548 42.919 2.629 RESID 13 (G): H 8.542 8.542 7.751 0.791 RESID 14 (P): HA 4.384 4.384 4.390 -0.006 RESID 14 (P): C 176.147 176.147 177.609 -1.462 RESID 14 (P): CA 64.374 64.374 64.722 -0.348 RESID 14 (P): CB 32.120 32.120 32.252 -0.133 RESID 15 (D): N 119.623 119.623 117.751 1.872 RESID 15 (D): HA 4.363 4.363 4.461 -0.098 RESID 15 (D): C 174.749 174.749 178.151 -3.402 RESID 15 (D): CA 56.448 56.448 56.976 -0.528 RESID 15 (D): CB 40.402 40.402 39.556 0.846 RESID 15 (D): H 8.379 8.379 8.750 -0.371 RESID 16 (A): N 122.831 122.831 122.497 0.334 RESID 16 (A): HA 3.837 3.837 4.229 -0.392 RESID 16 (A): C 176.763 176.763 178.954 -2.191 RESID 16 (A): CA 55.413 55.413 54.694 0.719 RESID 16 (A): CB 17.683 17.683 18.297 -0.614 RESID 16 (A): H 8.060 8.060 8.490 -0.430 RESID 17 (D): N 117.128 117.128 118.289 -1.161 RESID 17 (D): HA 4.351 4.351 4.534 -0.183 RESID 17 (D): C 176.905 176.905 178.026 -1.121 RESID 17 (D): CA 57.341 57.341 56.400 0.941 RESID 17 (D): CB 40.113 40.113 41.317 -1.204 RESID 17 (D): H 7.846 7.846 7.529 0.317 RESID 18 (R): N 121.742 121.742 119.410 2.332 RESID 18 (R): HA 3.730 3.730 3.808 -0.078 RESID 18 (R): C 176.550 176.550 178.527 -1.977 RESID 18 (R): CA 58.919 58.919 58.172 0.747 RESID 18 (R): CB 29.390 29.390 28.969 0.421 RESID 18 (R): H 7.680 7.680 7.505 0.175 RESID 19 (A): N 122.839 122.839 120.982 1.857 RESID 19 (A): HA 3.867 3.867 3.981 -0.114 RESID 19 (A): C 176.550 176.550 179.304 -2.754 RESID 19 (A): CA 54.996 54.996 54.711 0.285 RESID 19 (A): CB 17.551 17.551 18.382 -0.831 RESID 19 (A): H 8.000 8.000 8.164 -0.164 RESID 20 (R): N 117.069 117.069 119.711 -2.642 RESID 20 (R): HA 3.607 3.607 3.976 -0.369 RESID 20 (R): C 175.176 175.176 178.012 -2.836 RESID 20 (R): CA 61.222 61.222 59.244 1.978 RESID 20 (R): CB 30.369 30.369 30.013 0.356 RESID 20 (R): H 8.353 8.353 7.871 0.482 RESID 21 (A): N 119.280 119.280 120.618 -1.338 RESID 21 (A): HA 4.037 4.037 4.028 0.009 RESID 21 (A): C 177.900 177.900 179.401 -1.501 RESID 21 (A): CA 54.699 54.699 54.862 -0.163 RESID 21 (A): CB 17.851 17.851 17.991 -0.140 RESID 21 (A): H 7.652 7.652 8.127 -0.475 RESID 22 (A): N 120.091 120.091 119.861 0.230 RESID 22 (A): HA 4.149 4.149 4.015 0.134 RESID 22 (A): C 177.900 177.900 179.119 -1.219 RESID 22 (A): CA 54.336 54.336 54.323 0.013 RESID 22 (A): CB 19.402 19.402 18.329 1.073 RESID 22 (A): H 7.689 7.689 7.372 0.317 RESID 23 (A): N 119.943 119.943 121.183 -1.240 RESID 23 (A): HA 3.965 3.965 4.038 -0.073 RESID 23 (A): C 176.360 176.360 179.518 -3.158 RESID 23 (A): CA 55.272 55.272 54.750 0.522 RESID 23 (A): CB 19.360 19.360 18.396 0.964 RESID 23 (A): H 8.240 8.240 7.528 0.712 RESID 24 (V): N 112.340 112.340 116.583 -4.243 RESID 24 (V): HA 3.725 3.725 3.592 0.133 RESID 24 (V): C 175.768 175.768 177.307 -1.539 RESID 24 (V): CA 65.052 65.052 65.775 -0.723 RESID 24 (V): CB 31.375 31.375 31.741 -0.365 RESID 24 (V): H 7.868 7.868 7.744 0.124 RESID 25 (Q): N 119.112 119.112 116.308 2.804 RESID 25 (Q): HA 4.039 4.039 4.143 -0.104 RESID 25 (Q): C 174.607 174.607 176.483 -1.876 RESID 25 (Q): CA 58.030 58.030 57.264 0.766 RESID 25 (Q): CB 28.462 28.462 28.688 -0.226 RESID 25 (Q): H 7.323 7.323 7.555 -0.232 RESID 26 (A): N 118.209 118.209 121.544 -3.335 RESID 26 (A): HA 4.313 4.313 4.476 -0.163 RESID 26 (A): C 174.583 174.583 177.048 -2.465 RESID 26 (A): CA 52.677 52.677 52.799 -0.122 RESID 26 (A): CB 19.751 19.751 20.701 -0.950 RESID 26 (A): H 7.212 7.212 7.739 -0.527 RESID 27 (V): N 119.112 119.112 120.746 -1.634 RESID 27 (V): HA 4.291 4.291 4.526 -0.235 RESID 27 (V): CA 58.752 58.752 57.891 0.862 RESID 27 (V): CB 32.840 32.840 34.456 -1.616 RESID 27 (V): H 7.312 7.312 7.597 -0.285 RESID 28 (P): HA 4.378 4.378 4.513 -0.135 RESID 28 (P): C 176.147 176.147 177.253 -1.106 RESID 28 (P): CA 64.090 64.090 63.117 0.973 RESID 28 (P): CB 31.579 31.579 30.638 0.941 RESID 29 (G): N 112.612 112.612 114.468 -1.856 RESID 29 (G): C 172.617 172.617 174.597 -1.980 RESID 29 (G): CA 45.210 45.210 45.336 -0.126 RESID 29 (G): H 8.794 8.794 8.181 0.613 RESID 30 (G): N 107.549 107.549 106.813 0.736 RESID 30 (G): C 169.514 169.514 174.104 -4.590 RESID 30 (G): CA 44.877 44.877 43.642 1.235 RESID 30 (G): H 8.746 8.746 7.436 1.310 RESID 31 (T): N 114.195 114.195 118.112 -3.917 RESID 31 (T): HA 4.523 4.523 4.232 0.291 RESID 31 (T): C 171.267 171.267 173.344 -2.077 RESID 31 (T): CA 61.258 61.258 63.404 -2.146 RESID 31 (T): CB 70.713 70.713 69.104 1.609 RESID 31 (T): H 8.442 8.442 8.457 -0.015 RESID 32 (A): N 130.398 130.398 130.479 -0.081 RESID 32 (A): HA 4.605 4.605 5.010 -0.405 RESID 32 (A): C 173.991 173.991 175.988 -1.997 RESID 32 (A): CA 51.857 51.857 50.690 1.167 RESID 32 (A): CB 20.478 20.478 22.078 -1.600 RESID 32 (A): H 9.130 9.130 8.432 0.698 RESID 33 (G): N 112.887 112.887 109.609 3.278 RESID 33 (G): C 170.295 170.295 172.628 -2.333 RESID 33 (G): CA 44.830 44.830 44.219 0.611 RESID 33 (G): H 8.774 8.774 7.855 0.919 RESID 34 (E): N 127.346 127.346 120.400 6.946 RESID 34 (E): HA 4.100 4.100 4.139 -0.039 RESID 34 (E): C 172.641 172.641 176.334 -3.693 RESID 34 (E): CA 57.894 57.894 55.890 2.004 RESID 34 (E): CB 30.452 30.452 29.916 0.536 RESID 34 (E): H 8.977 8.977 8.303 0.674 RESID 35 (V): N 122.148 122.148 118.243 3.905 RESID 35 (V): HA 4.863 4.863 4.334 0.529 RESID 35 (V): C 172.664 172.664 175.241 -2.577 RESID 35 (V): CA 60.295 60.295 60.015 0.280 RESID 35 (V): CB 34.166 34.166 34.147 0.019 RESID 35 (V): H 8.439 8.439 7.899 0.540 RESID 36 (E): N 127.230 127.230 121.118 6.112 RESID 36 (E): HA 5.007 5.007 4.805 0.202 RESID 36 (E): C 173.778 173.778 175.818 -2.040 RESID 36 (E): CA 54.084 54.084 54.071 0.013 RESID 36 (E): CB 32.574 32.574 32.404 0.170 RESID 36 (E): H 9.528 9.528 8.578 0.950 RESID 37 (T): N 116.129 116.129 115.639 0.490 RESID 37 (T): HA 4.611 4.611 4.479 0.132 RESID 37 (T): C 171.835 171.835 174.863 -3.028 RESID 37 (T): CA 61.444 61.444 62.427 -0.983 RESID 37 (T): CB 69.710 69.710 68.909 0.801 RESID 37 (T): H 8.642 8.642 8.588 0.054 RESID 38 (E): N 123.135 123.135 126.648 -3.513 RESID 38 (E): HA 4.471 4.471 4.419 0.052 RESID 38 (E): C 173.422 173.422 176.289 -2.867 RESID 38 (E): CA 55.160 55.160 56.355 -1.196 RESID 38 (E): CB 30.717 30.717 30.672 0.044 RESID 38 (E): H 7.672 7.672 8.513 -0.841 RESID 39 (T): N 113.601 113.601 111.944 1.657 RESID 39 (T): HA 4.414 4.414 4.187 0.227 RESID 39 (T): C 172.427 172.427 176.304 -3.877 RESID 39 (T): CA 61.259 61.259 62.569 -1.310 RESID 39 (T): CB 69.907 69.907 69.334 0.573 RESID 39 (T): H 8.282 8.282 8.225 0.057 RESID 40 (G): N 111.108 111.108 111.765 -0.657 RESID 40 (G): C 171.456 171.456 175.003 -3.547 RESID 40 (G): CA 44.820 44.820 45.724 -0.904 RESID 40 (G): H 8.263 8.263 8.486 -0.223 RESID 41 (E): N 120.424 120.424 121.663 -1.239 RESID 41 (E): HA 4.244 4.244 4.362 -0.118 RESID 41 (E): C 174.560 174.560 175.940 -1.380 RESID 41 (E): CA 56.391 56.391 56.067 0.324 RESID 41 (E): CB 30.065 30.065 29.723 0.342 RESID 41 (E): H 8.408 8.408 7.991 0.417 RESID 42 (G): N 110.637 110.637 111.583 -0.946 RESID 42 (G): C 171.101 171.101 172.517 -1.416 RESID 42 (G): CA 45.273 45.273 45.491 -0.218 RESID 42 (G): H 8.342 8.342 8.252 0.090 RESID 43 (A): N 122.114 122.114 123.148 -1.034 RESID 43 (A): HA 4.140 4.140 4.609 -0.469 RESID 43 (A): C 175.365 175.365 176.629 -1.264 RESID 43 (A): CA 52.690 52.690 52.516 0.174 RESID 43 (A): CB 19.473 19.473 19.448 0.025 RESID 43 (A): H 8.156 8.156 8.495 -0.339 RESID 44 (A): N 120.032 120.032 119.960 0.072 RESID 44 (A): HA 3.930 3.930 4.920 -0.990 RESID 44 (A): C 173.233 173.233 176.739 -3.506 RESID 44 (A): CA 52.735 52.735 51.119 1.616 RESID 44 (A): CB 18.757 18.757 19.111 -0.354 RESID 44 (A): H 7.816 7.816 7.610 0.206 RESID 45 (A): N 124.258 124.258 127.159 -2.901 RESID 45 (A): HA 4.342 4.342 4.529 -0.187 RESID 45 (A): C 174.583 174.583 176.033 -1.450 RESID 45 (A): CA 52.358 52.358 51.337 1.021 RESID 45 (A): CB 21.297 21.297 20.953 0.344 RESID 45 (A): H 8.841 8.841 8.570 0.271 RESID 46 (Y): N 114.162 114.162 117.065 -2.903 RESID 46 (Y): HA 5.486 5.486 4.802 0.684 RESID 46 (Y): C 172.048 172.048 174.519 -2.471 RESID 46 (Y): CA 55.954 55.954 56.548 -0.594 RESID 46 (Y): CB 43.586 43.586 41.334 2.252 RESID 46 (Y): H 7.997 7.997 7.651 0.346 RESID 47 (G): N 110.989 110.989 110.515 0.474 RESID 47 (G): C 170.106 170.106 173.162 -3.056 RESID 47 (G): CA 44.471 44.471 44.109 0.362 RESID 47 (G): H 9.216 9.216 8.482 0.734 RESID 48 (V): N 123.795 123.795 127.443 -3.648 RESID 48 (V): HA 4.883 4.883 4.310 0.573 RESID 48 (V): C 172.072 172.072 175.238 -3.166 RESID 48 (V): CA 60.270 60.270 61.014 -0.744 RESID 48 (V): CB 35.361 35.361 31.643 3.718 RESID 48 (V): H 9.074 9.074 8.866 0.208 RESID 49 (L): N 130.018 130.018 127.964 2.054 RESID 49 (L): HA 4.737 4.737 4.686 0.051 RESID 49 (L): C 173.802 173.802 175.749 -1.947 RESID 49 (L): CA 55.068 55.068 54.386 0.681 RESID 49 (L): CB 42.259 42.259 41.449 0.810 RESID 49 (L): H 8.421 8.421 8.516 -0.095 RESID 50 (V): N 128.320 128.320 118.566 9.754 RESID 50 (V): HA 4.685 4.685 5.330 -0.645 RESID 50 (V): C 172.214 172.214 174.951 -2.737 RESID 50 (V): CA 61.084 61.084 59.695 1.389 RESID 50 (V): CB 34.404 34.404 35.867 -1.463 RESID 50 (V): H 9.528 9.528 8.913 0.615 RESID 51 (T): N 122.714 122.714 120.300 2.414 RESID 51 (T): HA 4.842 4.842 5.083 -0.241 RESID 51 (T): C 172.735 172.735 173.705 -0.970 RESID 51 (T): CA 61.959 61.959 61.791 0.168 RESID 51 (T): CB 69.461 69.461 71.603 -2.142 RESID 51 (T): H 8.743 8.743 9.083 -0.340 RESID 52 (R): N 127.522 127.522 125.973 1.549 RESID 52 (R): HA 4.231 4.231 4.560 -0.329 RESID 52 (R): C 173.612 173.612 176.035 -2.423 RESID 52 (R): CA 56.270 56.270 54.035 2.235 RESID 52 (R): CB 29.884 29.884 29.678 0.206 RESID 52 (R): H 9.404 9.404 8.817 0.587 RESID 53 (P): HA 4.350 4.350 4.301 0.049 RESID 53 (P): C 173.825 173.825 176.394 -2.569 RESID 53 (P): CA 65.415 65.415 64.594 0.821 RESID 53 (P): CB 31.579 31.579 31.684 -0.105 RESID 54 (D): N 112.927 112.927 117.815 -4.888 RESID 54 (D): HA 4.486 4.486 4.558 -0.072 RESID 54 (D): C 174.583 174.583 177.199 -2.616 RESID 54 (D): CA 53.197 53.197 54.634 -1.437 RESID 54 (D): CB 39.746 39.746 40.575 -0.829 RESID 54 (D): H 7.299 7.299 7.885 -0.586 RESID 55 (G): N 108.870 108.870 107.641 1.229 RESID 55 (G): C 172.427 172.427 174.126 -1.699 RESID 55 (G): CA 45.061 45.061 45.018 0.043 RESID 55 (G): H 8.380 8.380 7.963 0.417 RESID 56 (T): N 114.273 114.273 115.669 -1.396 RESID 56 (T): HA 4.361 4.361 4.553 -0.192 RESID 56 (T): C 171.077 171.077 172.492 -1.415 RESID 56 (T): CA 62.478 62.478 60.356 2.122 RESID 56 (T): CB 70.596 70.596 70.676 -0.080 RESID 56 (T): H 8.095 8.095 7.617 0.478 RESID 57 (R): N 120.054 120.054 129.653 -9.599 RESID 57 (R): HA 5.420 5.420 4.974 0.446 RESID 57 (R): C 173.612 173.612 174.538 -0.926 RESID 57 (R): CA 55.084 55.084 55.081 0.003 RESID 57 (R): CB 33.795 33.795 32.044 1.751 RESID 57 (R): H 8.750 8.750 8.776 -0.026 RESID 58 (V): N 121.327 121.327 126.768 -5.441 RESID 58 (V): HA 4.591 4.591 4.634 -0.043 RESID 58 (V): C 170.461 170.461 173.816 -3.355 RESID 58 (V): CA 59.657 59.657 60.878 -1.221 RESID 58 (V): CB 35.926 35.926 36.214 -0.288 RESID 58 (V): H 9.344 9.344 9.276 0.068 RESID 59 (E): N 125.850 125.850 125.528 0.322 RESID 59 (E): HA 4.842 4.842 5.300 -0.458 RESID 59 (E): C 172.214 172.214 175.784 -3.570 RESID 59 (E): CA 54.804 54.804 53.841 0.963 RESID 59 (E): CB 30.176 30.176 31.133 -0.956 RESID 59 (E): H 9.145 9.145 8.401 0.744 RESID 60 (V): N 127.522 127.522 124.961 2.561 RESID 60 (V): HA 4.291 4.291 4.046 0.245 RESID 60 (V): C 172.830 172.830 175.684 -2.854 RESID 60 (V): CA 61.313 61.313 62.247 -0.934 RESID 60 (V): CB 33.835 33.835 32.029 1.806 RESID 60 (V): H 9.122 9.122 8.955 0.167 RESID 61 (H): N 124.530 124.530 128.338 -3.808 RESID 61 (H): HA 5.717 5.717 5.171 0.546 RESID 61 (H): C 171.669 171.669 174.394 -2.725 RESID 61 (H): CA 55.041 55.041 55.736 -0.695 RESID 61 (H): CB 30.537 30.537 30.695 -0.158 RESID 61 (H): H 8.702 8.702 8.655 0.047 RESID 62 (L): N 122.147 122.147 125.820 -3.673 RESID 62 (L): HA 5.711 5.711 5.135 0.576 RESID 62 (L): C 174.583 174.583 175.759 -1.176 RESID 62 (L): CA 52.629 52.629 52.845 -0.216 RESID 62 (L): CB 46.654 46.654 45.170 1.484 RESID 62 (L): H 9.374 9.374 8.919 0.455 RESID 63 (D): N 121.561 121.561 122.258 -0.697 RESID 63 (D): HA 4.904 4.904 5.343 -0.439 RESID 63 (D): C 174.583 174.583 178.614 -4.031 RESID 63 (D): CA 52.596 52.596 52.511 0.084 RESID 63 (D): CB 41.940 41.940 41.940 -0.000 RESID 63 (D): H 8.750 8.750 8.142 0.608 RESID 64 (R): N 114.335 114.335 116.730 -2.395 RESID 64 (R): HA 3.704 3.704 4.206 -0.502 RESID 64 (R): C 173.399 173.399 176.474 -3.075 RESID 64 (R): CA 58.043 58.043 58.744 -0.701 RESID 64 (R): CB 29.684 29.684 30.232 -0.548 RESID 64 (R): H 8.282 8.282 8.702 -0.420 RESID 65 (D): N 119.080 119.080 117.020 2.060 RESID 65 (D): HA 4.768 4.768 5.073 -0.305 RESID 65 (D): C 172.451 172.451 175.427 -2.976 RESID 65 (D): CA 54.750 54.750 53.867 0.883 RESID 65 (D): CB 41.196 41.196 42.402 -1.206 RESID 65 (D): H 7.968 7.968 8.238 -0.270 RESID 66 (F): N 112.809 112.809 116.666 -3.857 RESID 66 (F): HA 3.654 3.654 3.966 -0.312 RESID 66 (F): C 171.077 171.077 174.270 -3.193 RESID 66 (F): CA 60.490 60.490 59.720 0.770 RESID 66 (F): CB 34.613 34.613 36.384 -1.771 RESID 66 (F): H 7.959 7.959 7.631 0.328 RESID 67 (R): N 119.143 119.143 121.486 -2.343 RESID 67 (R): HA 4.433 4.433 4.580 -0.147 RESID 67 (R): C 174.583 174.583 175.583 -1.000 RESID 67 (R): CA 55.337 55.337 55.089 0.248 RESID 67 (R): CB 30.446 30.446 32.415 -1.969 RESID 67 (R): H 8.377 8.377 9.032 -0.655 RESID 68 (V): N 123.146 123.146 126.565 -3.419 RESID 68 (V): HA 3.896 3.896 3.917 -0.021 RESID 68 (V): C 174.204 174.204 175.617 -1.413 RESID 68 (V): CA 63.963 63.963 63.730 0.233 RESID 68 (V): CB 31.977 31.977 32.162 -0.185 RESID 68 (V): H 8.567 8.567 8.703 -0.136 RESID 69 (L): N 129.489 129.489 130.145 -0.656 RESID 69 (L): HA 4.423 4.423 4.413 0.010 RESID 69 (L): C 174.204 174.204 176.988 -2.784 RESID 69 (L): CA 55.394 55.394 56.323 -0.929 RESID 69 (L): CB 43.348 43.348 42.738 0.610 RESID 69 (L): H 9.209 9.209 8.934 0.275 RESID 70 (D): N 115.427 115.427 115.249 0.178 RESID 70 (D): HA 4.741 4.741 4.835 -0.094 RESID 70 (D): C 171.883 171.883 173.934 -2.051 RESID 70 (D): CA 53.802 53.802 54.213 -0.411 RESID 70 (D): CB 42.525 42.525 43.830 -1.305 RESID 70 (D): H 7.819 7.819 7.665 0.154 RESID 71 (T): N 111.341 111.341 113.141 -1.800 RESID 71 (T): HA 4.976 4.976 4.976 0.000 RESID 71 (T): C 171.077 171.077 173.675 -2.598 RESID 71 (T): CA 60.439 60.439 60.873 -0.434 RESID 71 (T): CB 70.741 70.741 70.050 0.691 RESID 71 (T): H 8.211 8.211 8.391 -0.180 RESID 72 (E): N 122.766 122.766 124.306 -1.540 RESID 72 (E): HA 4.970 4.970 4.900 0.070 RESID 72 (E): C 170.674 170.674 174.147 -3.473 RESID 72 (E): CA 53.416 53.416 52.877 0.539 RESID 72 (E): CB 31.666 31.666 29.888 1.778 RESID 72 (E): H 8.742 8.742 8.396 0.346 RESID 73 (P): HA 4.511 4.511 4.605 -0.094 RESID 73 (P): C 174.228 174.228 175.775 -1.547 RESID 73 (P): CA 63.523 63.523 63.253 0.270 RESID 73 (P): CB 32.110 32.110 31.593 0.517 RESID 74 (A): N 125.873 125.873 129.681 -3.808 RESID 74 (A): HA 4.516 4.516 4.648 -0.132 RESID 74 (A): C 174.394 174.394 176.101 -1.707 RESID 74 (A): CA 51.563 51.563 50.868 0.695 RESID 74 (A): CB 19.854 19.854 20.643 -0.789 RESID 74 (A): H 8.222 8.222 8.668 -0.446 RESID 75 (D): N 119.332 119.332 122.353 -3.021 RESID 75 (D): HA 4.653 4.653 4.755 -0.102 RESID 75 (D): C 174.204 174.204 176.363 -2.159 RESID 75 (D): CA 54.499 54.499 53.000 1.499 RESID 75 (D): CB 41.711 41.711 42.517 -0.805 RESID 75 (D): H 8.279 8.279 8.464 -0.185 RESID 76 (G): N 109.082 109.082 106.248 2.834 RESID 76 (G): C 171.456 171.456 173.595 -2.139 RESID 76 (G): CA 45.365 45.365 45.019 0.346 RESID 76 (G): H 8.347 8.347 8.493 -0.146 RESID 77 (D): N 120.352 120.352 121.990 -1.638 RESID 77 (D): HA 4.653 4.653 4.647 0.005 RESID 77 (D): C 174.560 174.560 177.070 -2.510 RESID 77 (D): CA 54.399 54.399 54.143 0.256 RESID 77 (D): CB 41.596 41.596 41.682 -0.086 RESID 77 (D): H 8.316 8.316 8.814 -0.498 RESID 78 (G): N 109.638 109.638 109.359 0.279 RESID 78 (G): C 172.427 172.427 175.038 -2.611 RESID 78 (G): CA 45.664 45.664 44.846 0.818 RESID 78 (G): H 8.473 8.473 7.772 0.701 RESID 79 (G): N 108.935 108.935 110.692 -1.757 RESID 79 (G): C 171.646 171.646 173.877 -2.231 RESID 79 (G): CA 45.046 45.046 44.376 0.670 RESID 79 (G): H 8.380 8.380 7.809 0.571 RESID 80 (L): N 121.761 121.761 116.308 5.453 RESID 80 (L): HA 4.381 4.381 4.891 -0.510 RESID 80 (L): C 174.204 174.204 175.229 -1.025 RESID 80 (L): CA 55.185 55.185 54.768 0.417 RESID 80 (L): CB 42.549 42.549 43.034 -0.485 RESID 80 (L): H 8.127 8.127 8.228 -0.101 N HA C CA CB H RESID 3 (M): -4.035 -0.117 -3.640 0.399 -0.710 -0.028 RESID 4 (A): -6.032 0.264 -0.324 0.523 2.853 -0.397 RESID 5 (F): 0.443 -0.054 -1.401 -0.298 -0.398 0.193 RESID 6 (D): -2.683 -0.203 -2.392 0.995 -2.784 -0.183 RESID 7 (G): -1.320 ----- -2.026 0.674 ----- 0.213 RESID 8 (E): -0.898 -0.034 -2.824 1.016 -0.555 -0.385 RESID 9 (D): -2.949 0.041 -2.810 -1.179 0.419 -0.337 RESID 10 (E): 3.353 0.082 -2.453 0.530 1.404 -0.199 RESID 11 (V): 7.689 -0.154 -2.326 1.350 -1.078 1.087 RESID 12 (T): 2.353 0.079 -2.798 -0.425 2.034 0.091 RESID 13 (G): -0.451 ----- -2.814 2.629 ----- 0.791 RESID 14 (P): ----- -0.006 -1.462 -0.348 -0.133 ----- RESID 15 (D): 1.872 -0.098 -3.402 -0.528 0.846 -0.371 RESID 16 (A): 0.334 -0.392 -2.191 0.719 -0.614 -0.430 RESID 17 (D): -1.161 -0.183 -1.121 0.941 -1.204 0.317 RESID 18 (R): 2.332 -0.078 -1.977 0.747 0.421 0.175 RESID 19 (A): 1.857 -0.114 -2.754 0.285 -0.831 -0.164 RESID 20 (R): -2.642 -0.369 -2.836 1.978 0.356 0.482 RESID 21 (A): -1.338 0.009 -1.501 -0.163 -0.140 -0.475 RESID 22 (A): 0.230 0.134 -1.219 0.013 1.073 0.317 RESID 23 (A): -1.240 -0.073 -3.158 0.522 0.964 0.712 RESID 24 (V): -4.243 0.133 -1.539 -0.723 -0.365 0.124 RESID 25 (Q): 2.804 -0.104 -1.876 0.766 -0.226 -0.232 RESID 26 (A): -3.335 -0.163 -2.465 -0.122 -0.950 -0.527 RESID 27 (V): -1.634 -0.235 ----- 0.862 -1.616 -0.285 RESID 28 (P): ----- -0.135 -1.106 0.973 0.941 ----- RESID 29 (G): -1.856 ----- -1.980 -0.126 ----- 0.613 RESID 30 (G): 0.736 ----- -4.590 1.235 ----- 1.310 RESID 31 (T): -3.917 0.291 -2.077 -2.146 1.609 -0.015 RESID 32 (A): -0.081 -0.405 -1.997 1.167 -1.600 0.698 RESID 33 (G): 3.278 ----- -2.333 0.611 ----- 0.919 RESID 34 (E): 6.946 -0.039 -3.693 2.004 0.536 0.674 RESID 35 (V): 3.905 0.529 -2.577 0.280 0.019 0.540 RESID 36 (E): 6.112 0.202 -2.040 0.013 0.170 0.950 RESID 37 (T): 0.490 0.132 -3.028 -0.983 0.801 0.054 RESID 38 (E): -3.513 0.052 -2.867 -1.196 0.044 -0.841 RESID 39 (T): 1.657 0.227 -3.877 -1.310 0.573 0.057 RESID 40 (G): -0.657 ----- -3.547 -0.904 ----- -0.223 RESID 41 (E): -1.239 -0.118 -1.380 0.324 0.342 0.417 RESID 42 (G): -0.946 ----- -1.416 -0.218 ----- 0.090 RESID 43 (A): -1.034 -0.469 -1.264 0.174 0.025 -0.339 RESID 44 (A): 0.072 -0.990 -3.506 1.616 -0.354 0.206 RESID 45 (A): -2.901 -0.187 -1.450 1.021 0.344 0.271 RESID 46 (Y): -2.903 0.684 -2.471 -0.594 2.252 0.346 RESID 47 (G): 0.474 ----- -3.056 0.362 ----- 0.734 RESID 48 (V): -3.648 0.573 -3.166 -0.744 3.718 0.208 RESID 49 (L): 2.054 0.051 -1.947 0.681 0.810 -0.095 RESID 50 (V): 9.754 -0.645 -2.737 1.389 -1.463 0.615 RESID 51 (T): 2.414 -0.241 -0.970 0.168 -2.142 -0.340 RESID 52 (R): 1.549 -0.329 -2.423 2.235 0.206 0.587 RESID 53 (P): ----- 0.049 -2.569 0.821 -0.105 ----- RESID 54 (D): -4.888 -0.072 -2.616 -1.437 -0.829 -0.586 RESID 55 (G): 1.229 ----- -1.699 0.043 ----- 0.417 RESID 56 (T): -1.396 -0.192 -1.415 2.122 -0.080 0.478 RESID 57 (R): -9.599 0.446 -0.926 0.003 1.751 -0.026 RESID 58 (V): -5.441 -0.043 -3.355 -1.221 -0.288 0.068 RESID 59 (E): 0.322 -0.458 -3.570 0.963 -0.956 0.744 RESID 60 (V): 2.561 0.245 -2.854 -0.934 1.806 0.167 RESID 61 (H): -3.808 0.546 -2.725 -0.695 -0.158 0.047 RESID 62 (L): -3.673 0.576 -1.176 -0.216 1.484 0.455 RESID 63 (D): -0.697 -0.439 -4.031 0.084 -0.000 0.608 RESID 64 (R): -2.395 -0.502 -3.075 -0.701 -0.548 -0.420 RESID 65 (D): 2.060 -0.305 -2.976 0.883 -1.206 -0.270 RESID 66 (F): -3.857 -0.312 -3.193 0.770 -1.771 0.328 RESID 67 (R): -2.343 -0.147 -1.000 0.248 -1.969 -0.655 RESID 68 (V): -3.419 -0.021 -1.413 0.233 -0.185 -0.136 RESID 69 (L): -0.656 0.010 -2.784 -0.929 0.610 0.275 RESID 70 (D): 0.178 -0.094 -2.051 -0.411 -1.305 0.154 RESID 71 (T): -1.800 0.000 -2.598 -0.434 0.691 -0.180 RESID 72 (E): -1.540 0.070 -3.473 0.539 1.778 0.346 RESID 73 (P): ----- -0.094 -1.547 0.270 0.517 ----- RESID 74 (A): -3.808 -0.132 -1.707 0.695 -0.789 -0.446 RESID 75 (D): -3.021 -0.102 -2.159 1.499 -0.805 -0.185 RESID 76 (G): 2.834 ----- -2.139 0.346 ----- -0.146 RESID 77 (D): -1.638 0.005 -2.510 0.256 -0.086 -0.498 RESID 78 (G): 0.279 ----- -2.611 0.818 ----- 0.701 RESID 79 (G): -1.757 ----- -2.231 0.670 ----- 0.571 RESID 80 (L): 5.453 -0.510 -1.025 0.417 -0.485 -0.101 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 74 Average Difference: 0.470 +/- 3.274 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 91 Average Difference: 0.052 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 2.493 ppm Count: 77 Average Difference: 2.341 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 79 Average Difference: -0.283 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 67 Average Difference: -0.039 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 74 Average Difference: -0.130 +/- 0.456 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.695 -0.356 RESID 2 (A): CA 52.220 52.220 51.305 0.915 RESID 2 (A): CB 19.484 19.484 20.313 -0.829 RESID 3 (M): N 119.476 119.476 120.106 -0.630 RESID 3 (M): HA 4.381 4.381 4.020 0.361 RESID 3 (M): C 173.043 173.043 176.139 -3.096 RESID 3 (M): CA 55.337 55.337 54.627 0.710 RESID 3 (M): CB 33.034 33.034 32.570 0.464 RESID 3 (M): H 8.451 8.451 8.241 0.210 RESID 4 (A): N 125.085 125.085 128.114 -3.029 RESID 4 (A): HA 4.260 4.260 4.038 0.222 RESID 4 (A): C 174.773 174.773 175.290 -0.517 RESID 4 (A): CA 52.486 52.486 51.173 1.313 RESID 4 (A): CB 19.360 19.360 16.931 2.429 RESID 4 (A): H 8.261 8.261 7.595 0.666 RESID 5 (F): N 119.233 119.233 121.322 -2.089 RESID 5 (F): HA 4.585 4.585 4.377 0.208 RESID 5 (F): C 172.996 172.996 175.429 -2.433 RESID 5 (F): CA 57.578 57.578 57.139 0.439 RESID 5 (F): CB 39.352 39.352 39.612 -0.260 RESID 5 (F): H 8.251 8.251 7.611 0.640 RESID 6 (D): N 121.737 121.737 123.898 -2.161 RESID 6 (D): HA 4.590 4.590 4.391 0.199 RESID 6 (D): C 173.991 173.991 175.317 -1.326 RESID 6 (D): CA 54.284 54.284 54.628 -0.344 RESID 6 (D): CB 41.364 41.364 41.577 -0.213 RESID 6 (D): H 8.289 8.289 8.750 -0.461 RESID 7 (G): N 109.196 109.196 110.681 -1.485 RESID 7 (G): C 171.859 171.859 173.694 -1.835 RESID 7 (G): CA 45.493 45.493 45.304 0.189 RESID 7 (G): H 8.061 8.061 8.525 -0.464 RESID 8 (E): N 120.473 120.473 119.370 1.103 RESID 8 (E): HA 4.308 4.308 4.610 -0.302 RESID 8 (E): C 173.802 173.802 176.190 -2.388 RESID 8 (E): CA 56.572 56.572 54.880 1.692 RESID 8 (E): CB 30.369 30.369 31.881 -1.512 RESID 8 (E): H 8.245 8.245 8.214 0.031 RESID 9 (D): N 120.765 120.765 119.676 1.089 RESID 9 (D): HA 4.648 4.648 4.468 0.180 RESID 9 (D): C 173.446 173.446 175.972 -2.526 RESID 9 (D): CA 54.351 54.351 54.889 -0.538 RESID 9 (D): CB 41.407 41.407 40.767 0.640 RESID 9 (D): H 8.404 8.404 8.693 -0.289 RESID 10 (E): N 120.972 120.972 119.660 1.312 RESID 10 (E): HA 4.363 4.363 4.226 0.137 RESID 10 (E): C 173.802 173.802 176.365 -2.563 RESID 10 (E): CA 56.459 56.459 56.373 0.086 RESID 10 (E): CB 30.750 30.750 28.535 2.215 RESID 10 (E): H 8.184 8.184 8.348 -0.164 RESID 11 (V): N 123.292 123.292 128.012 -4.720 RESID 11 (V): HA 4.252 4.252 4.107 0.145 RESID 11 (V): C 173.612 173.612 176.340 -2.728 RESID 11 (V): CA 62.249 62.249 62.945 -0.696 RESID 11 (V): CB 32.574 32.574 30.656 1.918 RESID 11 (V): H 8.357 8.357 8.377 -0.020 RESID 12 (T): N 118.143 118.143 121.591 -3.448 RESID 12 (T): HA 4.502 4.502 4.489 0.013 RESID 12 (T): C 172.238 172.238 173.935 -1.697 RESID 12 (T): CA 61.121 61.121 60.701 0.420 RESID 12 (T): CB 70.673 70.673 69.459 1.214 RESID 12 (T): H 8.466 8.466 8.075 0.391 RESID 13 (G): N 109.939 109.939 109.135 0.804 RESID 13 (G): C 170.461 170.461 172.358 -1.897 RESID 13 (G): CA 45.548 45.548 45.034 0.514 RESID 13 (G): H 8.542 8.542 7.420 1.122 RESID 14 (P): HA 4.384 4.384 4.320 0.064 RESID 14 (P): C 176.147 176.147 176.544 -0.397 RESID 14 (P): CA 64.374 64.374 64.793 -0.420 RESID 14 (P): CB 32.120 32.120 32.075 0.045 RESID 15 (D): N 119.623 119.623 113.992 5.631 RESID 15 (D): HA 4.363 4.363 4.592 -0.229 RESID 15 (D): C 174.749 174.749 178.397 -3.648 RESID 15 (D): CA 56.448 56.448 55.890 0.558 RESID 15 (D): CB 40.402 40.402 40.532 -0.130 RESID 15 (D): H 8.379 8.379 8.412 -0.033 RESID 16 (A): N 122.831 122.831 123.456 -0.625 RESID 16 (A): HA 3.837 3.837 4.270 -0.433 RESID 16 (A): C 176.763 176.763 179.499 -2.736 RESID 16 (A): CA 55.413 55.413 55.183 0.230 RESID 16 (A): CB 17.683 17.683 18.622 -0.939 RESID 16 (A): H 8.060 8.060 8.251 -0.191 RESID 17 (D): N 117.128 117.128 117.630 -0.502 RESID 17 (D): HA 4.351 4.351 4.318 0.033 RESID 17 (D): C 176.905 176.905 178.325 -1.420 RESID 17 (D): CA 57.341 57.341 57.497 -0.156 RESID 17 (D): CB 40.113 40.113 40.980 -0.867 RESID 17 (D): H 7.846 7.846 8.003 -0.157 RESID 18 (R): N 121.742 121.742 118.506 3.236 RESID 18 (R): HA 3.730 3.730 4.095 -0.365 RESID 18 (R): C 176.550 176.550 178.817 -2.267 RESID 18 (R): CA 58.919 58.919 58.333 0.586 RESID 18 (R): CB 29.390 29.390 29.366 0.024 RESID 18 (R): H 7.680 7.680 8.006 -0.326 RESID 19 (A): N 122.839 122.839 121.314 1.525 RESID 19 (A): HA 3.867 3.867 4.558 -0.691 RESID 19 (A): C 176.550 176.550 179.464 -2.914 RESID 19 (A): CA 54.996 54.996 54.206 0.790 RESID 19 (A): CB 17.551 17.551 18.638 -1.087 RESID 19 (A): H 8.000 8.000 7.845 0.155 RESID 20 (R): N 117.069 117.069 120.999 -3.930 RESID 20 (R): HA 3.607 3.607 4.072 -0.465 RESID 20 (R): C 175.176 175.176 177.950 -2.774 RESID 20 (R): CA 61.222 61.222 59.391 1.831 RESID 20 (R): CB 30.369 30.369 30.314 0.055 RESID 20 (R): H 8.353 8.353 8.447 -0.094 RESID 21 (A): N 119.280 119.280 120.487 -1.207 RESID 21 (A): HA 4.037 4.037 4.069 -0.032 RESID 21 (A): C 177.900 177.900 178.565 -0.665 RESID 21 (A): CA 54.699 54.699 54.672 0.027 RESID 21 (A): CB 17.851 17.851 18.331 -0.479 RESID 21 (A): H 7.652 7.652 8.037 -0.385 RESID 22 (A): N 120.091 120.091 119.908 0.183 RESID 22 (A): HA 4.149 4.149 4.143 0.006 RESID 22 (A): C 177.900 177.900 179.413 -1.513 RESID 22 (A): CA 54.336 54.336 54.222 0.114 RESID 22 (A): CB 19.402 19.402 18.784 0.618 RESID 22 (A): H 7.689 7.689 7.655 0.034 RESID 23 (A): N 119.943 119.943 122.317 -2.374 RESID 23 (A): HA 3.965 3.965 4.090 -0.125 RESID 23 (A): C 176.360 176.360 179.883 -3.523 RESID 23 (A): CA 55.272 55.272 55.052 0.220 RESID 23 (A): CB 19.360 19.360 18.279 1.081 RESID 23 (A): H 8.240 8.240 7.952 0.288 RESID 24 (V): N 112.340 112.340 117.649 -5.309 RESID 24 (V): HA 3.725 3.725 3.851 -0.126 RESID 24 (V): C 175.768 175.768 176.637 -0.869 RESID 24 (V): CA 65.052 65.052 64.249 0.803 RESID 24 (V): CB 31.375 31.375 31.292 0.083 RESID 24 (V): H 7.868 7.868 7.974 -0.106 RESID 25 (Q): N 119.112 119.112 118.556 0.556 RESID 25 (Q): HA 4.039 4.039 4.258 -0.219 RESID 25 (Q): C 174.607 174.607 176.536 -1.929 RESID 25 (Q): CA 58.030 58.030 57.339 0.691 RESID 25 (Q): CB 28.462 28.462 28.939 -0.477 RESID 25 (Q): H 7.323 7.323 7.694 -0.371 RESID 26 (A): N 118.209 118.209 120.766 -2.557 RESID 26 (A): HA 4.313 4.313 4.500 -0.187 RESID 26 (A): C 174.583 174.583 175.700 -1.117 RESID 26 (A): CA 52.677 52.677 52.143 0.534 RESID 26 (A): CB 19.751 19.751 20.345 -0.594 RESID 26 (A): H 7.212 7.212 7.650 -0.438 RESID 27 (V): N 119.112 119.112 119.484 -0.372 RESID 27 (V): HA 4.291 4.291 4.505 -0.214 RESID 27 (V): CA 58.752 58.752 58.527 0.225 RESID 27 (V): CB 32.840 32.840 36.011 -3.171 RESID 27 (V): H 7.312 7.312 7.372 -0.060 RESID 28 (P): HA 4.378 4.378 4.600 -0.222 RESID 28 (P): C 176.147 176.147 177.065 -0.918 RESID 28 (P): CA 64.090 64.090 63.032 1.058 RESID 28 (P): CB 31.579 31.579 29.954 1.625 RESID 29 (G): N 112.612 112.612 113.390 -0.778 RESID 29 (G): C 172.617 172.617 174.694 -2.077 RESID 29 (G): CA 45.210 45.210 45.083 0.127 RESID 29 (G): H 8.794 8.794 8.049 0.745 RESID 30 (G): N 107.549 107.549 107.305 0.244 RESID 30 (G): C 169.514 169.514 173.838 -4.324 RESID 30 (G): CA 44.877 44.877 43.653 1.224 RESID 30 (G): H 8.746 8.746 7.497 1.249 RESID 31 (T): N 114.195 114.195 118.231 -4.036 RESID 31 (T): HA 4.523 4.523 4.199 0.324 RESID 31 (T): C 171.267 171.267 173.594 -2.327 RESID 31 (T): CA 61.258 61.258 63.033 -1.775 RESID 31 (T): CB 70.713 70.713 68.872 1.841 RESID 31 (T): H 8.442 8.442 8.020 0.422 RESID 32 (A): N 130.398 130.398 131.297 -0.899 RESID 32 (A): HA 4.605 4.605 4.820 -0.215 RESID 32 (A): C 173.991 173.991 176.653 -2.662 RESID 32 (A): CA 51.857 51.857 50.904 0.953 RESID 32 (A): CB 20.478 20.478 20.268 0.210 RESID 32 (A): H 9.130 9.130 8.192 0.938 RESID 33 (G): N 112.887 112.887 111.417 1.470 RESID 33 (G): C 170.295 170.295 173.403 -3.108 RESID 33 (G): CA 44.830 44.830 43.881 0.949 RESID 33 (G): H 8.774 8.774 7.908 0.866 RESID 34 (E): N 127.346 127.346 119.663 7.683 RESID 34 (E): HA 4.100 4.100 4.321 -0.221 RESID 34 (E): C 172.641 172.641 175.714 -3.073 RESID 34 (E): CA 57.894 57.894 56.435 1.458 RESID 34 (E): CB 30.452 30.452 30.723 -0.271 RESID 34 (E): H 8.977 8.977 8.428 0.549 RESID 35 (V): N 122.148 122.148 117.026 5.122 RESID 35 (V): HA 4.863 4.863 4.530 0.333 RESID 35 (V): C 172.664 172.664 174.570 -1.906 RESID 35 (V): CA 60.295 60.295 59.538 0.757 RESID 35 (V): CB 34.166 34.166 35.033 -0.867 RESID 35 (V): H 8.439 8.439 8.192 0.247 RESID 36 (E): N 127.230 127.230 120.356 6.874 RESID 36 (E): HA 5.007 5.007 4.829 0.178 RESID 36 (E): C 173.778 173.778 176.278 -2.500 RESID 36 (E): CA 54.084 54.084 54.330 -0.246 RESID 36 (E): CB 32.574 32.574 31.713 0.861 RESID 36 (E): H 9.528 9.528 8.274 1.254 RESID 37 (T): N 116.129 116.129 119.034 -2.905 RESID 37 (T): HA 4.611 4.611 4.179 0.432 RESID 37 (T): C 171.835 171.835 174.650 -2.815 RESID 37 (T): CA 61.444 61.444 63.489 -2.045 RESID 37 (T): CB 69.710 69.710 68.826 0.884 RESID 37 (T): H 8.642 8.642 8.237 0.405 RESID 38 (E): N 123.135 123.135 127.652 -4.517 RESID 38 (E): HA 4.471 4.471 4.209 0.262 RESID 38 (E): C 173.422 173.422 175.858 -2.436 RESID 38 (E): CA 55.160 55.160 57.724 -2.564 RESID 38 (E): CB 30.717 30.717 30.615 0.102 RESID 38 (E): H 7.672 7.672 8.059 -0.387 RESID 39 (T): N 113.601 113.601 115.224 -1.623 RESID 39 (T): HA 4.414 4.414 4.497 -0.083 RESID 39 (T): C 172.427 172.427 175.525 -3.098 RESID 39 (T): CA 61.259 61.259 60.719 0.540 RESID 39 (T): CB 69.907 69.907 71.409 -1.502 RESID 39 (T): H 8.282 8.282 8.202 0.080 RESID 40 (G): N 111.108 111.108 110.138 0.970 RESID 40 (G): C 171.456 171.456 173.266 -1.810 RESID 40 (G): CA 44.820 44.820 44.773 0.047 RESID 40 (G): H 8.263 8.263 8.578 -0.315 RESID 41 (E): N 120.424 120.424 123.017 -2.593 RESID 41 (E): HA 4.244 4.244 4.643 -0.399 RESID 41 (E): C 174.560 174.560 176.460 -1.900 RESID 41 (E): CA 56.391 56.391 55.325 1.066 RESID 41 (E): CB 30.065 30.065 31.683 -1.618 RESID 41 (E): H 8.408 8.408 8.663 -0.255 RESID 42 (G): N 110.637 110.637 108.966 1.671 RESID 42 (G): C 171.101 171.101 173.484 -2.383 RESID 42 (G): CA 45.273 45.273 44.620 0.653 RESID 42 (G): H 8.342 8.342 8.510 -0.168 RESID 43 (A): N 122.114 122.114 125.105 -2.991 RESID 43 (A): HA 4.140 4.140 4.480 -0.340 RESID 43 (A): C 175.365 175.365 176.458 -1.093 RESID 43 (A): CA 52.690 52.690 52.157 0.533 RESID 43 (A): CB 19.473 19.473 19.946 -0.473 RESID 43 (A): H 8.156 8.156 8.573 -0.417 RESID 44 (A): N 120.032 120.032 120.890 -0.858 RESID 44 (A): HA 3.930 3.930 4.609 -0.679 RESID 44 (A): C 173.233 173.233 176.575 -3.342 RESID 44 (A): CA 52.735 52.735 51.886 0.849 RESID 44 (A): CB 18.757 18.757 19.325 -0.568 RESID 44 (A): H 7.816 7.816 7.698 0.118 RESID 45 (A): N 124.258 124.258 125.989 -1.731 RESID 45 (A): HA 4.342 4.342 4.840 -0.498 RESID 45 (A): C 174.583 174.583 176.099 -1.516 RESID 45 (A): CA 52.358 52.358 51.547 0.811 RESID 45 (A): CB 21.297 21.297 22.108 -0.811 RESID 45 (A): H 8.841 8.841 8.955 -0.114 RESID 46 (Y): N 114.162 114.162 117.342 -3.180 RESID 46 (Y): HA 5.486 5.486 4.701 0.785 RESID 46 (Y): C 172.048 172.048 174.126 -2.078 RESID 46 (Y): CA 55.954 55.954 57.250 -1.296 RESID 46 (Y): CB 43.586 43.586 42.741 0.845 RESID 46 (Y): H 7.997 7.997 8.011 -0.014 RESID 47 (G): N 110.989 110.989 107.812 3.177 RESID 47 (G): C 170.106 170.106 172.993 -2.887 RESID 47 (G): CA 44.471 44.471 44.186 0.285 RESID 47 (G): H 9.216 9.216 8.550 0.666 RESID 48 (V): N 123.795 123.795 123.612 0.183 RESID 48 (V): HA 4.883 4.883 4.472 0.411 RESID 48 (V): C 172.072 172.072 174.633 -2.561 RESID 48 (V): CA 60.270 60.270 60.845 -0.575 RESID 48 (V): CB 35.361 35.361 33.014 2.347 RESID 48 (V): H 9.074 9.074 8.919 0.155 RESID 49 (L): N 130.018 130.018 127.907 2.111 RESID 49 (L): HA 4.737 4.737 5.341 -0.604 RESID 49 (L): C 173.802 173.802 175.905 -2.103 RESID 49 (L): CA 55.068 55.068 53.756 1.312 RESID 49 (L): CB 42.259 42.259 43.203 -0.944 RESID 49 (L): H 8.421 8.421 8.549 -0.128 RESID 50 (V): N 128.320 128.320 118.484 9.836 RESID 50 (V): HA 4.685 4.685 4.708 -0.023 RESID 50 (V): C 172.214 172.214 175.430 -3.216 RESID 50 (V): CA 61.084 61.084 59.909 1.175 RESID 50 (V): CB 34.404 34.404 33.612 0.792 RESID 50 (V): H 9.528 9.528 9.115 0.413 RESID 51 (T): N 122.714 122.714 124.678 -1.964 RESID 51 (T): HA 4.842 4.842 4.856 -0.014 RESID 51 (T): C 172.735 172.735 174.136 -1.401 RESID 51 (T): CA 61.959 61.959 62.292 -0.333 RESID 51 (T): CB 69.461 69.461 68.676 0.785 RESID 51 (T): H 8.743 8.743 9.057 -0.314 RESID 52 (R): N 127.522 127.522 127.901 -0.379 RESID 52 (R): HA 4.231 4.231 4.402 -0.171 RESID 52 (R): C 173.612 173.612 175.520 -1.908 RESID 52 (R): CA 56.270 56.270 55.065 1.205 RESID 52 (R): CB 29.884 29.884 29.881 0.003 RESID 52 (R): H 9.404 9.404 8.390 1.014 RESID 53 (P): HA 4.350 4.350 4.283 0.067 RESID 53 (P): C 173.825 173.825 176.380 -2.555 RESID 53 (P): CA 65.415 65.415 64.681 0.734 RESID 53 (P): CB 31.579 31.579 31.327 0.252 RESID 54 (D): N 112.927 112.927 116.889 -3.962 RESID 54 (D): HA 4.486 4.486 4.526 -0.040 RESID 54 (D): C 174.583 174.583 177.304 -2.721 RESID 54 (D): CA 53.197 53.197 54.400 -1.203 RESID 54 (D): CB 39.746 39.746 40.521 -0.775 RESID 54 (D): H 7.299 7.299 8.128 -0.829 RESID 55 (G): N 108.870 108.870 109.416 -0.546 RESID 55 (G): C 172.427 172.427 173.596 -1.169 RESID 55 (G): CA 45.061 45.061 44.973 0.088 RESID 55 (G): H 8.380 8.380 8.257 0.123 RESID 56 (T): N 114.273 114.273 115.002 -0.729 RESID 56 (T): HA 4.361 4.361 4.666 -0.305 RESID 56 (T): C 171.077 171.077 172.971 -1.894 RESID 56 (T): CA 62.478 62.478 60.327 2.151 RESID 56 (T): CB 70.596 70.596 70.913 -0.317 RESID 56 (T): H 8.095 8.095 7.619 0.476 RESID 57 (R): N 120.054 120.054 127.841 -7.787 RESID 57 (R): HA 5.420 5.420 4.648 0.772 RESID 57 (R): C 173.612 173.612 174.409 -0.797 RESID 57 (R): CA 55.084 55.084 55.416 -0.333 RESID 57 (R): CB 33.795 33.795 31.599 2.196 RESID 57 (R): H 8.750 8.750 8.632 0.118 RESID 58 (V): N 121.327 121.327 127.148 -5.821 RESID 58 (V): HA 4.591 4.591 4.506 0.085 RESID 58 (V): C 170.461 170.461 174.515 -4.054 RESID 58 (V): CA 59.657 59.657 61.371 -1.714 RESID 58 (V): CB 35.926 35.926 33.142 2.784 RESID 58 (V): H 9.344 9.344 8.928 0.416 RESID 59 (E): N 125.850 125.850 127.268 -1.418 RESID 59 (E): HA 4.842 4.842 5.018 -0.176 RESID 59 (E): C 172.214 172.214 175.609 -3.395 RESID 59 (E): CA 54.804 54.804 53.960 0.844 RESID 59 (E): CB 30.176 30.176 30.612 -0.436 RESID 59 (E): H 9.145 9.145 9.169 -0.024 RESID 60 (V): N 127.522 127.522 125.972 1.550 RESID 60 (V): HA 4.291 4.291 4.238 0.053 RESID 60 (V): C 172.830 172.830 175.371 -2.541 RESID 60 (V): CA 61.313 61.313 61.639 -0.326 RESID 60 (V): CB 33.835 33.835 32.535 1.300 RESID 60 (V): H 9.122 9.122 9.038 0.084 RESID 61 (H): N 124.530 124.530 127.286 -2.756 RESID 61 (H): HA 5.717 5.717 5.062 0.655 RESID 61 (H): C 171.669 171.669 174.376 -2.707 RESID 61 (H): CA 55.041 55.041 55.137 -0.096 RESID 61 (H): CB 30.537 30.537 30.996 -0.459 RESID 61 (H): H 8.702 8.702 9.262 -0.560 RESID 62 (L): N 122.147 122.147 124.685 -2.538 RESID 62 (L): HA 5.711 5.711 5.444 0.267 RESID 62 (L): C 174.583 174.583 176.264 -1.681 RESID 62 (L): CA 52.629 52.629 52.515 0.114 RESID 62 (L): CB 46.654 46.654 44.790 1.864 RESID 62 (L): H 9.374 9.374 9.110 0.264 RESID 63 (D): N 121.561 121.561 120.591 0.970 RESID 63 (D): HA 4.904 4.904 5.347 -0.443 RESID 63 (D): C 174.583 174.583 178.767 -4.184 RESID 63 (D): CA 52.596 52.596 52.929 -0.333 RESID 63 (D): CB 41.940 41.940 42.119 -0.179 RESID 63 (D): H 8.750 8.750 8.363 0.387 RESID 64 (R): N 114.335 114.335 117.363 -3.028 RESID 64 (R): HA 3.704 3.704 4.347 -0.643 RESID 64 (R): C 173.399 173.399 177.185 -3.786 RESID 64 (R): CA 58.043 58.043 59.223 -1.180 RESID 64 (R): CB 29.684 29.684 30.141 -0.457 RESID 64 (R): H 8.282 8.282 8.734 -0.452 RESID 65 (D): N 119.080 119.080 116.936 2.144 RESID 65 (D): HA 4.768 4.768 5.050 -0.282 RESID 65 (D): C 172.451 172.451 176.132 -3.681 RESID 65 (D): CA 54.750 54.750 54.455 0.295 RESID 65 (D): CB 41.196 41.196 41.607 -0.411 RESID 65 (D): H 7.968 7.968 8.835 -0.867 RESID 66 (F): N 112.809 112.809 117.159 -4.350 RESID 66 (F): HA 3.654 3.654 4.009 -0.355 RESID 66 (F): C 171.077 171.077 173.722 -2.645 RESID 66 (F): CA 60.490 60.490 59.379 1.111 RESID 66 (F): CB 34.613 34.613 37.405 -2.792 RESID 66 (F): H 7.959 7.959 7.746 0.213 RESID 67 (R): N 119.143 119.143 120.560 -1.417 RESID 67 (R): HA 4.433 4.433 4.436 -0.003 RESID 67 (R): C 174.583 174.583 175.328 -0.745 RESID 67 (R): CA 55.337 55.337 55.459 -0.122 RESID 67 (R): CB 30.446 30.446 32.047 -1.601 RESID 67 (R): H 8.377 8.377 7.517 0.860 RESID 68 (V): N 123.146 123.146 124.469 -1.323 RESID 68 (V): HA 3.896 3.896 3.885 0.011 RESID 68 (V): C 174.204 174.204 175.145 -0.941 RESID 68 (V): CA 63.963 63.963 63.857 0.106 RESID 68 (V): CB 31.977 31.977 32.410 -0.433 RESID 68 (V): H 8.567 8.567 8.552 0.015 RESID 69 (L): N 129.489 129.489 129.284 0.205 RESID 69 (L): HA 4.423 4.423 4.554 -0.131 RESID 69 (L): C 174.204 174.204 176.611 -2.407 RESID 69 (L): CA 55.394 55.394 55.283 0.111 RESID 69 (L): CB 43.348 43.348 42.878 0.470 RESID 69 (L): H 9.209 9.209 8.924 0.285 RESID 70 (D): N 115.427 115.427 118.475 -3.048 RESID 70 (D): HA 4.741 4.741 4.801 -0.060 RESID 70 (D): C 171.883 171.883 174.566 -2.683 RESID 70 (D): CA 53.802 53.802 53.268 0.534 RESID 70 (D): CB 42.525 42.525 44.206 -1.681 RESID 70 (D): H 7.819 7.819 8.018 -0.199 RESID 71 (T): N 111.341 111.341 119.490 -8.149 RESID 71 (T): HA 4.976 4.976 4.545 0.431 RESID 71 (T): C 171.077 171.077 173.392 -2.315 RESID 71 (T): CA 60.439 60.439 61.798 -1.359 RESID 71 (T): CB 70.741 70.741 69.575 1.167 RESID 71 (T): H 8.211 8.211 8.522 -0.311 RESID 72 (E): N 122.766 122.766 127.154 -4.388 RESID 72 (E): HA 4.970 4.970 4.904 0.066 RESID 72 (E): C 170.674 170.674 174.149 -3.475 RESID 72 (E): CA 53.416 53.416 53.089 0.327 RESID 72 (E): CB 31.666 31.666 32.384 -0.718 RESID 72 (E): H 8.742 8.742 8.636 0.106 RESID 73 (P): HA 4.511 4.511 5.066 -0.555 RESID 73 (P): C 174.228 174.228 175.583 -1.355 RESID 73 (P): CA 63.523 63.523 62.224 1.300 RESID 73 (P): CB 32.110 32.110 31.020 1.090 RESID 74 (A): N 125.873 125.873 127.334 -1.461 RESID 74 (A): HA 4.516 4.516 4.634 -0.118 RESID 74 (A): C 174.394 174.394 175.283 -0.889 RESID 74 (A): CA 51.563 51.563 50.710 0.853 RESID 74 (A): CB 19.854 19.854 22.505 -2.651 RESID 74 (A): H 8.222 8.222 8.012 0.210 RESID 75 (D): N 119.332 119.332 120.059 -0.727 RESID 75 (D): HA 4.653 4.653 4.675 -0.022 RESID 75 (D): C 174.204 174.204 177.341 -3.137 RESID 75 (D): CA 54.499 54.499 53.074 1.425 RESID 75 (D): CB 41.711 41.711 43.300 -1.589 RESID 75 (D): H 8.279 8.279 8.432 -0.153 RESID 76 (G): N 109.082 109.082 109.341 -0.259 RESID 76 (G): C 171.456 171.456 174.624 -3.168 RESID 76 (G): CA 45.365 45.365 45.003 0.362 RESID 76 (G): H 8.347 8.347 8.387 -0.040 RESID 77 (D): N 120.352 120.352 121.330 -0.978 RESID 77 (D): HA 4.653 4.653 4.585 0.068 RESID 77 (D): C 174.560 174.560 177.604 -3.044 RESID 77 (D): CA 54.399 54.399 55.331 -0.932 RESID 77 (D): CB 41.596 41.596 42.135 -0.539 RESID 77 (D): H 8.316 8.316 8.168 0.148 RESID 78 (G): N 109.638 109.638 108.672 0.966 RESID 78 (G): C 172.427 172.427 174.642 -2.215 RESID 78 (G): CA 45.664 45.664 45.016 0.648 RESID 78 (G): H 8.473 8.473 8.038 0.435 RESID 79 (G): N 108.935 108.935 108.132 0.803 RESID 79 (G): C 171.646 171.646 172.635 -0.989 RESID 79 (G): CA 45.046 45.046 44.750 0.296 RESID 79 (G): H 8.380 8.380 8.135 0.245 RESID 80 (L): N 121.761 121.761 122.458 -0.697 RESID 80 (L): HA 4.381 4.381 4.793 -0.412 RESID 80 (L): C 174.204 174.204 176.851 -2.647 RESID 80 (L): CA 55.185 55.185 54.805 0.380 RESID 80 (L): CB 42.549 42.549 42.483 0.066 RESID 80 (L): H 8.127 8.127 8.434 -0.307 N HA C CA CB H RESID 3 (M): -0.630 0.361 -3.096 0.710 0.464 0.210 RESID 4 (A): -3.029 0.222 -0.517 1.313 2.429 0.666 RESID 5 (F): -2.089 0.208 -2.433 0.439 -0.260 0.640 RESID 6 (D): -2.161 0.199 -1.326 -0.344 -0.213 -0.461 RESID 7 (G): -1.485 ----- -1.835 0.189 ----- -0.464 RESID 8 (E): 1.103 -0.302 -2.388 1.692 -1.512 0.031 RESID 9 (D): 1.089 0.180 -2.526 -0.538 0.640 -0.289 RESID 10 (E): 1.312 0.137 -2.563 0.086 2.215 -0.164 RESID 11 (V): -4.720 0.145 -2.728 -0.696 1.918 -0.020 RESID 12 (T): -3.448 0.013 -1.697 0.420 1.214 0.391 RESID 13 (G): 0.804 ----- -1.897 0.514 ----- 1.122 RESID 14 (P): ----- 0.064 -0.397 -0.420 0.045 ----- RESID 15 (D): 5.631 -0.229 -3.648 0.558 -0.130 -0.033 RESID 16 (A): -0.625 -0.433 -2.736 0.230 -0.939 -0.191 RESID 17 (D): -0.502 0.033 -1.420 -0.156 -0.867 -0.157 RESID 18 (R): 3.236 -0.365 -2.267 0.586 0.024 -0.326 RESID 19 (A): 1.525 -0.691 -2.914 0.790 -1.087 0.155 RESID 20 (R): -3.930 -0.465 -2.774 1.831 0.055 -0.094 RESID 21 (A): -1.207 -0.032 -0.665 0.027 -0.479 -0.385 RESID 22 (A): 0.183 0.006 -1.513 0.114 0.618 0.034 RESID 23 (A): -2.374 -0.125 -3.523 0.220 1.081 0.288 RESID 24 (V): -5.309 -0.126 -0.869 0.803 0.083 -0.106 RESID 25 (Q): 0.556 -0.219 -1.929 0.691 -0.477 -0.371 RESID 26 (A): -2.557 -0.187 -1.117 0.534 -0.594 -0.438 RESID 27 (V): -0.372 -0.214 ----- 0.225 -3.171 -0.060 RESID 28 (P): ----- -0.222 -0.918 1.058 1.625 ----- RESID 29 (G): -0.778 ----- -2.077 0.127 ----- 0.745 RESID 30 (G): 0.244 ----- -4.324 1.224 ----- 1.249 RESID 31 (T): -4.036 0.324 -2.327 -1.775 1.841 0.422 RESID 32 (A): -0.899 -0.215 -2.662 0.953 0.210 0.938 RESID 33 (G): 1.470 ----- -3.108 0.949 ----- 0.866 RESID 34 (E): 7.683 -0.221 -3.073 1.458 -0.271 0.549 RESID 35 (V): 5.122 0.333 -1.906 0.757 -0.867 0.247 RESID 36 (E): 6.874 0.178 -2.500 -0.246 0.861 1.254 RESID 37 (T): -2.905 0.432 -2.815 -2.045 0.884 0.405 RESID 38 (E): -4.517 0.262 -2.436 -2.564 0.102 -0.387 RESID 39 (T): -1.623 -0.083 -3.098 0.540 -1.502 0.080 RESID 40 (G): 0.970 ----- -1.810 0.047 ----- -0.315 RESID 41 (E): -2.593 -0.399 -1.900 1.066 -1.618 -0.255 RESID 42 (G): 1.671 ----- -2.383 0.653 ----- -0.168 RESID 43 (A): -2.991 -0.340 -1.093 0.533 -0.473 -0.417 RESID 44 (A): -0.858 -0.679 -3.342 0.849 -0.568 0.118 RESID 45 (A): -1.731 -0.498 -1.516 0.811 -0.811 -0.114 RESID 46 (Y): -3.180 0.785 -2.078 -1.296 0.845 -0.014 RESID 47 (G): 3.177 ----- -2.887 0.285 ----- 0.666 RESID 48 (V): 0.183 0.411 -2.561 -0.575 2.347 0.155 RESID 49 (L): 2.111 -0.604 -2.103 1.312 -0.944 -0.128 RESID 50 (V): 9.836 -0.023 -3.216 1.175 0.792 0.413 RESID 51 (T): -1.964 -0.014 -1.401 -0.333 0.785 -0.314 RESID 52 (R): -0.379 -0.171 -1.908 1.205 0.003 1.014 RESID 53 (P): ----- 0.067 -2.555 0.734 0.252 ----- RESID 54 (D): -3.962 -0.040 -2.721 -1.203 -0.775 -0.829 RESID 55 (G): -0.546 ----- -1.169 0.088 ----- 0.123 RESID 56 (T): -0.729 -0.305 -1.894 2.151 -0.317 0.476 RESID 57 (R): -7.787 0.772 -0.797 -0.333 2.196 0.118 RESID 58 (V): -5.821 0.085 -4.054 -1.714 2.784 0.416 RESID 59 (E): -1.418 -0.176 -3.395 0.844 -0.436 -0.024 RESID 60 (V): 1.550 0.053 -2.541 -0.326 1.300 0.084 RESID 61 (H): -2.756 0.655 -2.707 -0.096 -0.459 -0.560 RESID 62 (L): -2.538 0.267 -1.681 0.114 1.864 0.264 RESID 63 (D): 0.970 -0.443 -4.184 -0.333 -0.179 0.387 RESID 64 (R): -3.028 -0.643 -3.786 -1.180 -0.457 -0.452 RESID 65 (D): 2.144 -0.282 -3.681 0.295 -0.411 -0.867 RESID 66 (F): -4.350 -0.355 -2.645 1.111 -2.792 0.213 RESID 67 (R): -1.417 -0.003 -0.745 -0.122 -1.601 0.860 RESID 68 (V): -1.323 0.011 -0.941 0.106 -0.433 0.015 RESID 69 (L): 0.205 -0.131 -2.407 0.111 0.470 0.285 RESID 70 (D): -3.048 -0.060 -2.683 0.534 -1.681 -0.199 RESID 71 (T): -8.149 0.431 -2.315 -1.359 1.167 -0.311 RESID 72 (E): -4.388 0.066 -3.475 0.327 -0.718 0.106 RESID 73 (P): ----- -0.555 -1.355 1.300 1.090 ----- RESID 74 (A): -1.461 -0.118 -0.889 0.853 -2.651 0.210 RESID 75 (D): -0.727 -0.022 -3.137 1.425 -1.589 -0.153 RESID 76 (G): -0.259 ----- -3.168 0.362 ----- -0.040 RESID 77 (D): -0.978 0.068 -3.044 -0.932 -0.539 0.148 RESID 78 (G): 0.966 ----- -2.215 0.648 ----- 0.435 RESID 79 (G): 0.803 ----- -0.989 0.296 ----- 0.245 RESID 80 (L): -0.697 -0.412 -2.647 0.380 0.066 -0.307 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 74 Average Difference: 0.768 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 91 Average Difference: 0.042 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 2.463 ppm Count: 77 Average Difference: 2.286 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 79 Average Difference: -0.266 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 67 Average Difference: 0.006 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 74 Average Difference: -0.103 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.683 -0.344 RESID 2 (A): CA 52.220 52.220 52.483 -0.263 RESID 2 (A): CB 19.484 19.484 19.924 -0.440 RESID 3 (M): N 119.476 119.476 121.895 -2.419 RESID 3 (M): HA 4.381 4.381 4.470 -0.089 RESID 3 (M): C 173.043 173.043 176.958 -3.915 RESID 3 (M): CA 55.337 55.337 54.630 0.707 RESID 3 (M): CB 33.034 33.034 33.368 -0.334 RESID 3 (M): H 8.451 8.451 8.252 0.199 RESID 4 (A): N 125.085 125.085 125.273 -0.188 RESID 4 (A): HA 4.260 4.260 3.966 0.294 RESID 4 (A): C 174.773 174.773 175.432 -0.659 RESID 4 (A): CA 52.486 52.486 51.768 0.718 RESID 4 (A): CB 19.360 19.360 16.684 2.676 RESID 4 (A): H 8.261 8.261 8.252 0.009 RESID 5 (F): N 119.233 119.233 119.722 -0.489 RESID 5 (F): HA 4.585 4.585 4.324 0.261 RESID 5 (F): C 172.996 172.996 174.901 -1.905 RESID 5 (F): CA 57.578 57.578 57.343 0.235 RESID 5 (F): CB 39.352 39.352 39.784 -0.432 RESID 5 (F): H 8.251 8.251 7.738 0.513 RESID 6 (D): N 121.737 121.737 119.993 1.744 RESID 6 (D): HA 4.590 4.590 4.758 -0.168 RESID 6 (D): C 173.991 173.991 174.743 -0.752 RESID 6 (D): CA 54.284 54.284 53.493 0.791 RESID 6 (D): CB 41.364 41.364 42.550 -1.186 RESID 6 (D): H 8.289 8.289 8.071 0.218 RESID 7 (G): N 109.196 109.196 111.413 -2.217 RESID 7 (G): C 171.859 171.859 173.098 -1.239 RESID 7 (G): CA 45.493 45.493 44.985 0.508 RESID 7 (G): H 8.061 8.061 8.055 0.006 RESID 8 (E): N 120.473 120.473 119.579 0.894 RESID 8 (E): HA 4.308 4.308 4.282 0.026 RESID 8 (E): C 173.802 173.802 176.080 -2.278 RESID 8 (E): CA 56.572 56.572 55.685 0.887 RESID 8 (E): CB 30.369 30.369 31.108 -0.739 RESID 8 (E): H 8.245 8.245 8.829 -0.584 RESID 9 (D): N 120.765 120.765 118.967 1.798 RESID 9 (D): HA 4.648 4.648 4.526 0.122 RESID 9 (D): C 173.446 173.446 176.241 -2.795 RESID 9 (D): CA 54.351 54.351 54.159 0.192 RESID 9 (D): CB 41.407 41.407 41.111 0.297 RESID 9 (D): H 8.404 8.404 8.635 -0.231 RESID 10 (E): N 120.972 120.972 118.520 2.452 RESID 10 (E): HA 4.363 4.363 4.342 0.021 RESID 10 (E): C 173.802 173.802 176.241 -2.439 RESID 10 (E): CA 56.459 56.459 56.214 0.245 RESID 10 (E): CB 30.750 30.750 29.015 1.735 RESID 10 (E): H 8.184 8.184 8.378 -0.194 RESID 11 (V): N 123.292 123.292 113.689 9.603 RESID 11 (V): HA 4.252 4.252 4.439 -0.187 RESID 11 (V): C 173.612 173.612 174.888 -1.276 RESID 11 (V): CA 62.249 62.249 59.758 2.491 RESID 11 (V): CB 32.574 32.574 33.369 -0.795 RESID 11 (V): H 8.357 8.357 7.200 1.157 RESID 12 (T): N 118.143 118.143 118.627 -0.484 RESID 12 (T): HA 4.502 4.502 4.452 0.050 RESID 12 (T): C 172.238 172.238 174.935 -2.697 RESID 12 (T): CA 61.121 61.121 62.048 -0.927 RESID 12 (T): CB 70.673 70.673 68.330 2.343 RESID 12 (T): H 8.466 8.466 8.386 0.080 RESID 13 (G): N 109.939 109.939 116.299 -6.360 RESID 13 (G): C 170.461 170.461 173.532 -3.071 RESID 13 (G): CA 45.548 45.548 44.250 1.298 RESID 13 (G): H 8.542 8.542 8.194 0.348 RESID 14 (P): HA 4.384 4.384 4.359 0.025 RESID 14 (P): C 176.147 176.147 176.851 -0.704 RESID 14 (P): CA 64.374 64.374 63.860 0.514 RESID 14 (P): CB 32.120 32.120 31.979 0.141 RESID 15 (D): N 119.623 119.623 116.744 2.879 RESID 15 (D): HA 4.363 4.363 4.489 -0.126 RESID 15 (D): C 174.749 174.749 178.168 -3.419 RESID 15 (D): CA 56.448 56.448 56.928 -0.480 RESID 15 (D): CB 40.402 40.402 40.195 0.207 RESID 15 (D): H 8.379 8.379 8.585 -0.206 RESID 16 (A): N 122.831 122.831 121.617 1.214 RESID 16 (A): HA 3.837 3.837 4.401 -0.564 RESID 16 (A): C 176.763 176.763 178.659 -1.896 RESID 16 (A): CA 55.413 55.413 54.504 0.909 RESID 16 (A): CB 17.683 17.683 19.028 -1.345 RESID 16 (A): H 8.060 8.060 8.225 -0.165 RESID 17 (D): N 117.128 117.128 117.613 -0.485 RESID 17 (D): HA 4.351 4.351 4.526 -0.175 RESID 17 (D): C 176.905 176.905 178.291 -1.386 RESID 17 (D): CA 57.341 57.341 56.569 0.772 RESID 17 (D): CB 40.113 40.113 41.127 -1.014 RESID 17 (D): H 7.846 7.846 7.734 0.112 RESID 18 (R): N 121.742 121.742 119.105 2.637 RESID 18 (R): HA 3.730 3.730 4.123 -0.393 RESID 18 (R): C 176.550 176.550 178.500 -1.950 RESID 18 (R): CA 58.919 58.919 58.535 0.384 RESID 18 (R): CB 29.390 29.390 29.279 0.111 RESID 18 (R): H 7.680 7.680 7.685 -0.005 RESID 19 (A): N 122.839 122.839 119.962 2.877 RESID 19 (A): HA 3.867 3.867 4.430 -0.563 RESID 19 (A): C 176.550 176.550 179.379 -2.829 RESID 19 (A): CA 54.996 54.996 53.938 1.058 RESID 19 (A): CB 17.551 17.551 18.608 -1.057 RESID 19 (A): H 8.000 8.000 7.842 0.158 RESID 20 (R): N 117.069 117.069 120.778 -3.709 RESID 20 (R): HA 3.607 3.607 4.031 -0.424 RESID 20 (R): C 175.176 175.176 177.892 -2.716 RESID 20 (R): CA 61.222 61.222 59.435 1.787 RESID 20 (R): CB 30.369 30.369 30.174 0.195 RESID 20 (R): H 8.353 8.353 7.690 0.663 RESID 21 (A): N 119.280 119.280 119.849 -0.569 RESID 21 (A): HA 4.037 4.037 4.093 -0.056 RESID 21 (A): C 177.900 177.900 178.496 -0.596 RESID 21 (A): CA 54.699 54.699 54.506 0.193 RESID 21 (A): CB 17.851 17.851 18.344 -0.493 RESID 21 (A): H 7.652 7.652 7.990 -0.339 RESID 22 (A): N 120.091 120.091 120.093 -0.002 RESID 22 (A): HA 4.149 4.149 4.170 -0.021 RESID 22 (A): C 177.900 177.900 179.398 -1.498 RESID 22 (A): CA 54.336 54.336 54.096 0.240 RESID 22 (A): CB 19.402 19.402 18.799 0.603 RESID 22 (A): H 7.689 7.689 7.553 0.136 RESID 23 (A): N 119.943 119.943 122.352 -2.409 RESID 23 (A): HA 3.965 3.965 4.006 -0.041 RESID 23 (A): C 176.360 176.360 179.250 -2.890 RESID 23 (A): CA 55.272 55.272 55.153 0.119 RESID 23 (A): CB 19.360 19.360 18.123 1.237 RESID 23 (A): H 8.240 8.240 8.111 0.129 RESID 24 (V): N 112.340 112.340 116.176 -3.836 RESID 24 (V): HA 3.725 3.725 3.759 -0.034 RESID 24 (V): C 175.768 175.768 176.730 -0.962 RESID 24 (V): CA 65.052 65.052 64.580 0.472 RESID 24 (V): CB 31.375 31.375 31.822 -0.447 RESID 24 (V): H 7.868 7.868 7.772 0.096 RESID 25 (Q): N 119.112 119.112 118.146 0.966 RESID 25 (Q): HA 4.039 4.039 4.273 -0.234 RESID 25 (Q): C 174.607 174.607 176.804 -2.197 RESID 25 (Q): CA 58.030 58.030 57.203 0.827 RESID 25 (Q): CB 28.462 28.462 28.887 -0.425 RESID 25 (Q): H 7.323 7.323 7.520 -0.197 RESID 26 (A): N 118.209 118.209 121.286 -3.077 RESID 26 (A): HA 4.313 4.313 4.351 -0.038 RESID 26 (A): C 174.583 174.583 177.468 -2.885 RESID 26 (A): CA 52.677 52.677 53.267 -0.590 RESID 26 (A): CB 19.751 19.751 20.202 -0.451 RESID 26 (A): H 7.212 7.212 7.443 -0.231 RESID 27 (V): N 119.112 119.112 119.781 -0.669 RESID 27 (V): HA 4.291 4.291 4.538 -0.247 RESID 27 (V): CA 58.752 58.752 57.550 1.202 RESID 27 (V): CB 32.840 32.840 35.193 -2.353 RESID 27 (V): H 7.312 7.312 7.598 -0.286 RESID 28 (P): HA 4.378 4.378 4.541 -0.163 RESID 28 (P): C 176.147 176.147 177.249 -1.102 RESID 28 (P): CA 64.090 64.090 63.306 0.784 RESID 28 (P): CB 31.579 31.579 30.689 0.890 RESID 29 (G): N 112.612 112.612 114.391 -1.779 RESID 29 (G): C 172.617 172.617 174.556 -1.939 RESID 29 (G): CA 45.210 45.210 45.312 -0.102 RESID 29 (G): H 8.794 8.794 8.259 0.535 RESID 30 (G): N 107.549 107.549 107.364 0.185 RESID 30 (G): C 169.514 169.514 173.947 -4.433 RESID 30 (G): CA 44.877 44.877 43.732 1.145 RESID 30 (G): H 8.746 8.746 7.442 1.304 RESID 31 (T): N 114.195 114.195 118.177 -3.982 RESID 31 (T): HA 4.523 4.523 4.307 0.216 RESID 31 (T): C 171.267 171.267 173.457 -2.190 RESID 31 (T): CA 61.258 61.258 62.604 -1.346 RESID 31 (T): CB 70.713 70.713 69.208 1.505 RESID 31 (T): H 8.442 8.442 8.630 -0.188 RESID 32 (A): N 130.398 130.398 131.477 -1.079 RESID 32 (A): HA 4.605 4.605 4.854 -0.249 RESID 32 (A): C 173.991 173.991 176.747 -2.756 RESID 32 (A): CA 51.857 51.857 50.823 1.034 RESID 32 (A): CB 20.478 20.478 19.706 0.772 RESID 32 (A): H 9.130 9.130 8.596 0.534 RESID 33 (G): N 112.887 112.887 111.793 1.094 RESID 33 (G): C 170.295 170.295 173.293 -2.998 RESID 33 (G): CA 44.830 44.830 44.037 0.793 RESID 33 (G): H 8.774 8.774 7.700 1.074 RESID 34 (E): N 127.346 127.346 120.442 6.904 RESID 34 (E): HA 4.100 4.100 4.109 -0.009 RESID 34 (E): C 172.641 172.641 175.567 -2.926 RESID 34 (E): CA 57.894 57.894 55.987 1.907 RESID 34 (E): CB 30.452 30.452 29.509 0.943 RESID 34 (E): H 8.977 8.977 8.389 0.588 RESID 35 (V): N 122.148 122.148 118.887 3.261 RESID 35 (V): HA 4.863 4.863 4.476 0.387 RESID 35 (V): C 172.664 172.664 175.128 -2.464 RESID 35 (V): CA 60.295 60.295 59.772 0.523 RESID 35 (V): CB 34.166 34.166 34.307 -0.141 RESID 35 (V): H 8.439 8.439 7.893 0.546 RESID 36 (E): N 127.230 127.230 122.593 4.637 RESID 36 (E): HA 5.007 5.007 4.682 0.325 RESID 36 (E): C 173.778 173.778 175.801 -2.023 RESID 36 (E): CA 54.084 54.084 54.575 -0.491 RESID 36 (E): CB 32.574 32.574 31.544 1.030 RESID 36 (E): H 9.528 9.528 8.695 0.833 RESID 37 (T): N 116.129 116.129 118.835 -2.706 RESID 37 (T): HA 4.611 4.611 4.226 0.385 RESID 37 (T): C 171.835 171.835 174.487 -2.652 RESID 37 (T): CA 61.444 61.444 63.113 -1.669 RESID 37 (T): CB 69.710 69.710 68.636 1.074 RESID 37 (T): H 8.642 8.642 8.482 0.160 RESID 38 (E): N 123.135 123.135 128.017 -4.882 RESID 38 (E): HA 4.471 4.471 4.252 0.219 RESID 38 (E): C 173.422 173.422 175.662 -2.240 RESID 38 (E): CA 55.160 55.160 56.249 -1.089 RESID 38 (E): CB 30.717 30.717 29.889 0.828 RESID 38 (E): H 7.672 7.672 8.207 -0.535 RESID 39 (T): N 113.601 113.601 116.137 -2.536 RESID 39 (T): HA 4.414 4.414 4.544 -0.130 RESID 39 (T): C 172.427 172.427 174.376 -1.949 RESID 39 (T): CA 61.259 61.259 61.243 0.016 RESID 39 (T): CB 69.907 69.907 69.734 0.173 RESID 39 (T): H 8.282 8.282 8.239 0.043 RESID 40 (G): N 111.108 111.108 114.731 -3.623 RESID 40 (G): C 171.456 171.456 173.117 -1.661 RESID 40 (G): CA 44.820 44.820 45.117 -0.297 RESID 40 (G): H 8.263 8.263 8.500 -0.237 RESID 41 (E): N 120.424 120.424 121.063 -0.639 RESID 41 (E): HA 4.244 4.244 4.632 -0.388 RESID 41 (E): C 174.560 174.560 176.481 -1.921 RESID 41 (E): CA 56.391 56.391 55.443 0.948 RESID 41 (E): CB 30.065 30.065 31.080 -1.015 RESID 41 (E): H 8.408 8.408 8.774 -0.366 RESID 42 (G): N 110.637 110.637 109.419 1.218 RESID 42 (G): C 171.101 171.101 173.641 -2.540 RESID 42 (G): CA 45.273 45.273 44.941 0.332 RESID 42 (G): H 8.342 8.342 8.521 -0.179 RESID 43 (A): N 122.114 122.114 125.926 -3.812 RESID 43 (A): HA 4.140 4.140 4.342 -0.202 RESID 43 (A): C 175.365 175.365 176.074 -0.709 RESID 43 (A): CA 52.690 52.690 51.805 0.885 RESID 43 (A): CB 19.473 19.473 20.072 -0.599 RESID 43 (A): H 8.156 8.156 8.370 -0.214 RESID 44 (A): N 120.032 120.032 121.803 -1.771 RESID 44 (A): HA 3.930 3.930 4.984 -1.054 RESID 44 (A): C 173.233 173.233 176.729 -3.496 RESID 44 (A): CA 52.735 52.735 51.542 1.193 RESID 44 (A): CB 18.757 18.757 18.640 0.117 RESID 44 (A): H 7.816 7.816 7.882 -0.066 RESID 45 (A): N 124.258 124.258 126.348 -2.090 RESID 45 (A): HA 4.342 4.342 4.981 -0.639 RESID 45 (A): C 174.583 174.583 176.279 -1.696 RESID 45 (A): CA 52.358 52.358 51.535 0.823 RESID 45 (A): CB 21.297 21.297 21.204 0.093 RESID 45 (A): H 8.841 8.841 8.262 0.579 RESID 46 (Y): N 114.162 114.162 117.032 -2.870 RESID 46 (Y): HA 5.486 5.486 4.649 0.837 RESID 46 (Y): C 172.048 172.048 174.023 -1.975 RESID 46 (Y): CA 55.954 55.954 57.425 -1.472 RESID 46 (Y): CB 43.586 43.586 42.175 1.411 RESID 46 (Y): H 7.997 7.997 7.608 0.389 RESID 47 (G): N 110.989 110.989 110.478 0.511 RESID 47 (G): C 170.106 170.106 172.955 -2.849 RESID 47 (G): CA 44.471 44.471 44.054 0.417 RESID 47 (G): H 9.216 9.216 8.378 0.838 RESID 48 (V): N 123.795 123.795 126.826 -3.031 RESID 48 (V): HA 4.883 4.883 4.210 0.673 RESID 48 (V): C 172.072 172.072 174.919 -2.847 RESID 48 (V): CA 60.270 60.270 61.598 -1.328 RESID 48 (V): CB 35.361 35.361 32.611 2.750 RESID 48 (V): H 9.074 9.074 8.902 0.172 RESID 49 (L): N 130.018 130.018 127.647 2.371 RESID 49 (L): HA 4.737 4.737 5.180 -0.443 RESID 49 (L): C 173.802 173.802 176.044 -2.242 RESID 49 (L): CA 55.068 55.068 53.907 1.161 RESID 49 (L): CB 42.259 42.259 41.899 0.360 RESID 49 (L): H 8.421 8.421 8.636 -0.215 RESID 50 (V): N 128.320 128.320 120.105 8.215 RESID 50 (V): HA 4.685 4.685 4.676 0.009 RESID 50 (V): C 172.214 172.214 175.573 -3.359 RESID 50 (V): CA 61.084 61.084 59.951 1.133 RESID 50 (V): CB 34.404 34.404 31.434 2.970 RESID 50 (V): H 9.528 9.528 8.829 0.699 RESID 51 (T): N 122.714 122.714 125.790 -3.076 RESID 51 (T): HA 4.842 4.842 4.819 0.023 RESID 51 (T): C 172.735 172.735 174.080 -1.345 RESID 51 (T): CA 61.959 61.959 62.429 -0.470 RESID 51 (T): CB 69.461 69.461 69.603 -0.142 RESID 51 (T): H 8.743 8.743 8.820 -0.077 RESID 52 (R): N 127.522 127.522 127.409 0.113 RESID 52 (R): HA 4.231 4.231 4.364 -0.133 RESID 52 (R): C 173.612 173.612 176.051 -2.439 RESID 52 (R): CA 56.270 56.270 54.540 1.730 RESID 52 (R): CB 29.884 29.884 29.339 0.545 RESID 52 (R): H 9.404 9.404 9.081 0.323 RESID 53 (P): HA 4.350 4.350 4.365 -0.015 RESID 53 (P): C 173.825 173.825 176.178 -2.353 RESID 53 (P): CA 65.415 65.415 64.465 0.950 RESID 53 (P): CB 31.579 31.579 31.207 0.372 RESID 54 (D): N 112.927 112.927 117.964 -5.037 RESID 54 (D): HA 4.486 4.486 4.582 -0.096 RESID 54 (D): C 174.583 174.583 177.217 -2.634 RESID 54 (D): CA 53.197 53.197 54.283 -1.086 RESID 54 (D): CB 39.746 39.746 40.365 -0.619 RESID 54 (D): H 7.299 7.299 8.027 -0.728 RESID 55 (G): N 108.870 108.870 109.582 -0.712 RESID 55 (G): C 172.427 172.427 173.948 -1.521 RESID 55 (G): CA 45.061 45.061 45.210 -0.149 RESID 55 (G): H 8.380 8.380 7.950 0.430 RESID 56 (T): N 114.273 114.273 115.783 -1.510 RESID 56 (T): HA 4.361 4.361 4.666 -0.305 RESID 56 (T): C 171.077 171.077 172.928 -1.851 RESID 56 (T): CA 62.478 62.478 61.235 1.243 RESID 56 (T): CB 70.596 70.596 70.749 -0.153 RESID 56 (T): H 8.095 8.095 7.623 0.472 RESID 57 (R): N 120.054 120.054 129.771 -9.717 RESID 57 (R): HA 5.420 5.420 4.798 0.622 RESID 57 (R): C 173.612 173.612 174.486 -0.874 RESID 57 (R): CA 55.084 55.084 54.966 0.118 RESID 57 (R): CB 33.795 33.795 31.627 2.168 RESID 57 (R): H 8.750 8.750 8.759 -0.009 RESID 58 (V): N 121.327 121.327 127.132 -5.805 RESID 58 (V): HA 4.591 4.591 4.250 0.341 RESID 58 (V): C 170.461 170.461 174.282 -3.821 RESID 58 (V): CA 59.657 59.657 61.234 -1.577 RESID 58 (V): CB 35.926 35.926 34.532 1.394 RESID 58 (V): H 9.344 9.344 8.852 0.492 RESID 59 (E): N 125.850 125.850 127.589 -1.739 RESID 59 (E): HA 4.842 4.842 4.659 0.183 RESID 59 (E): C 172.214 172.214 175.694 -3.480 RESID 59 (E): CA 54.804 54.804 54.029 0.775 RESID 59 (E): CB 30.176 30.176 29.466 0.710 RESID 59 (E): H 9.145 9.145 8.889 0.256 RESID 60 (V): N 127.522 127.522 126.527 0.995 RESID 60 (V): HA 4.291 4.291 4.229 0.062 RESID 60 (V): C 172.830 172.830 175.329 -2.499 RESID 60 (V): CA 61.313 61.313 61.852 -0.539 RESID 60 (V): CB 33.835 33.835 31.307 2.528 RESID 60 (V): H 9.122 9.122 9.044 0.078 RESID 61 (H): N 124.530 124.530 128.150 -3.620 RESID 61 (H): HA 5.717 5.717 5.127 0.590 RESID 61 (H): C 171.669 171.669 174.362 -2.693 RESID 61 (H): CA 55.041 55.041 56.082 -1.041 RESID 61 (H): CB 30.537 30.537 30.987 -0.450 RESID 61 (H): H 8.702 8.702 8.854 -0.152 RESID 62 (L): N 122.147 122.147 124.203 -2.056 RESID 62 (L): HA 5.711 5.711 5.040 0.671 RESID 62 (L): C 174.583 174.583 175.453 -0.870 RESID 62 (L): CA 52.629 52.629 52.877 -0.248 RESID 62 (L): CB 46.654 46.654 45.711 0.943 RESID 62 (L): H 9.374 9.374 9.102 0.272 RESID 63 (D): N 121.561 121.561 119.905 1.656 RESID 63 (D): HA 4.904 4.904 5.559 -0.655 RESID 63 (D): C 174.583 174.583 178.555 -3.972 RESID 63 (D): CA 52.596 52.596 52.107 0.489 RESID 63 (D): CB 41.940 41.940 43.228 -1.288 RESID 63 (D): H 8.750 8.750 8.612 0.138 RESID 64 (R): N 114.335 114.335 119.881 -5.546 RESID 64 (R): HA 3.704 3.704 4.286 -0.582 RESID 64 (R): C 173.399 173.399 177.258 -3.859 RESID 64 (R): CA 58.043 58.043 59.488 -1.445 RESID 64 (R): CB 29.684 29.684 30.413 -0.729 RESID 64 (R): H 8.282 8.282 8.875 -0.593 RESID 65 (D): N 119.080 119.080 116.259 2.821 RESID 65 (D): HA 4.768 4.768 4.875 -0.107 RESID 65 (D): C 172.451 172.451 176.369 -3.918 RESID 65 (D): CA 54.750 54.750 53.930 0.820 RESID 65 (D): CB 41.196 41.196 41.698 -0.502 RESID 65 (D): H 7.968 7.968 7.957 0.011 RESID 66 (F): N 112.809 112.809 115.177 -2.368 RESID 66 (F): HA 3.654 3.654 4.095 -0.441 RESID 66 (F): C 171.077 171.077 174.181 -3.104 RESID 66 (F): CA 60.490 60.490 58.791 1.699 RESID 66 (F): CB 34.613 34.613 37.515 -2.902 RESID 66 (F): H 7.959 7.959 8.019 -0.060 RESID 67 (R): N 119.143 119.143 120.893 -1.750 RESID 67 (R): HA 4.433 4.433 4.432 0.001 RESID 67 (R): C 174.583 174.583 176.083 -1.500 RESID 67 (R): CA 55.337 55.337 55.338 -0.001 RESID 67 (R): CB 30.446 30.446 30.904 -0.458 RESID 67 (R): H 8.377 8.377 7.891 0.486 RESID 68 (V): N 123.146 123.146 125.789 -2.643 RESID 68 (V): HA 3.896 3.896 3.884 0.012 RESID 68 (V): C 174.204 174.204 175.343 -1.139 RESID 68 (V): CA 63.963 63.963 63.605 0.358 RESID 68 (V): CB 31.977 31.977 32.309 -0.331 RESID 68 (V): H 8.567 8.567 8.563 0.004 RESID 69 (L): N 129.489 129.489 129.180 0.309 RESID 69 (L): HA 4.423 4.423 4.663 -0.240 RESID 69 (L): C 174.204 174.204 176.841 -2.637 RESID 69 (L): CA 55.394 55.394 55.819 -0.425 RESID 69 (L): CB 43.348 43.348 43.092 0.256 RESID 69 (L): H 9.209 9.209 9.035 0.174 RESID 70 (D): N 115.427 115.427 115.871 -0.444 RESID 70 (D): HA 4.741 4.741 4.903 -0.162 RESID 70 (D): C 171.883 171.883 174.018 -2.135 RESID 70 (D): CA 53.802 53.802 54.024 -0.222 RESID 70 (D): CB 42.525 42.525 44.621 -2.096 RESID 70 (D): H 7.819 7.819 7.679 0.140 RESID 71 (T): N 111.341 111.341 111.920 -0.579 RESID 71 (T): HA 4.976 4.976 5.203 -0.227 RESID 71 (T): C 171.077 171.077 173.588 -2.511 RESID 71 (T): CA 60.439 60.439 61.153 -0.714 RESID 71 (T): CB 70.741 70.741 70.748 -0.007 RESID 71 (T): H 8.211 8.211 8.330 -0.119 RESID 72 (E): N 122.766 122.766 124.363 -1.597 RESID 72 (E): HA 4.970 4.970 4.951 0.019 RESID 72 (E): C 170.674 170.674 174.123 -3.449 RESID 72 (E): CA 53.416 53.416 52.967 0.449 RESID 72 (E): CB 31.666 31.666 31.363 0.303 RESID 72 (E): H 8.742 8.742 8.464 0.278 RESID 73 (P): HA 4.511 4.511 4.750 -0.239 RESID 73 (P): C 174.228 174.228 176.007 -1.779 RESID 73 (P): CA 63.523 63.523 62.513 1.010 RESID 73 (P): CB 32.110 32.110 32.255 -0.145 RESID 74 (A): N 125.873 125.873 125.007 0.866 RESID 74 (A): HA 4.516 4.516 4.411 0.105 RESID 74 (A): C 174.394 174.394 176.461 -2.067 RESID 74 (A): CA 51.563 51.563 51.525 0.038 RESID 74 (A): CB 19.854 19.854 19.605 0.249 RESID 74 (A): H 8.222 8.222 8.397 -0.175 RESID 75 (D): N 119.332 119.332 124.139 -4.807 RESID 75 (D): HA 4.653 4.653 4.694 -0.041 RESID 75 (D): C 174.204 174.204 176.660 -2.456 RESID 75 (D): CA 54.499 54.499 54.142 0.357 RESID 75 (D): CB 41.711 41.711 42.638 -0.927 RESID 75 (D): H 8.279 8.279 8.398 -0.119 RESID 76 (G): N 109.082 109.082 112.520 -3.438 RESID 76 (G): C 171.456 171.456 174.157 -2.701 RESID 76 (G): CA 45.365 45.365 45.110 0.255 RESID 76 (G): H 8.347 8.347 8.624 -0.277 RESID 77 (D): N 120.352 120.352 121.528 -1.176 RESID 77 (D): HA 4.653 4.653 4.625 0.028 RESID 77 (D): C 174.560 174.560 177.315 -2.755 RESID 77 (D): CA 54.399 54.399 54.275 0.124 RESID 77 (D): CB 41.596 41.596 41.302 0.294 RESID 77 (D): H 8.316 8.316 8.099 0.217 RESID 78 (G): N 109.638 109.638 108.489 1.149 RESID 78 (G): C 172.427 172.427 174.520 -2.093 RESID 78 (G): CA 45.664 45.664 44.637 1.027 RESID 78 (G): H 8.473 8.473 8.324 0.149 RESID 79 (G): N 108.935 108.935 110.353 -1.418 RESID 79 (G): C 171.646 171.646 173.948 -2.302 RESID 79 (G): CA 45.046 45.046 44.922 0.124 RESID 79 (G): H 8.380 8.380 8.374 0.006 RESID 80 (L): N 121.761 121.761 122.108 -0.347 RESID 80 (L): HA 4.381 4.381 4.704 -0.323 RESID 80 (L): C 174.204 174.204 176.423 -2.219 RESID 80 (L): CA 55.185 55.185 54.434 0.751 RESID 80 (L): CB 42.549 42.549 43.746 -1.197 RESID 80 (L): H 8.127 8.127 7.842 0.285 N HA C CA CB H RESID 3 (M): -2.419 -0.089 -3.915 0.707 -0.334 0.199 RESID 4 (A): -0.188 0.294 -0.659 0.718 2.676 0.009 RESID 5 (F): -0.489 0.261 -1.905 0.235 -0.432 0.513 RESID 6 (D): 1.744 -0.168 -0.752 0.791 -1.186 0.218 RESID 7 (G): -2.217 ----- -1.239 0.508 ----- 0.006 RESID 8 (E): 0.894 0.026 -2.278 0.887 -0.739 -0.584 RESID 9 (D): 1.798 0.122 -2.795 0.192 0.297 -0.231 RESID 10 (E): 2.452 0.021 -2.439 0.245 1.735 -0.194 RESID 11 (V): 9.603 -0.187 -1.276 2.491 -0.795 1.157 RESID 12 (T): -0.484 0.050 -2.697 -0.927 2.343 0.080 RESID 13 (G): -6.360 ----- -3.071 1.298 ----- 0.348 RESID 14 (P): ----- 0.025 -0.704 0.514 0.141 ----- RESID 15 (D): 2.879 -0.126 -3.419 -0.480 0.207 -0.206 RESID 16 (A): 1.214 -0.564 -1.896 0.909 -1.345 -0.165 RESID 17 (D): -0.485 -0.175 -1.386 0.772 -1.014 0.112 RESID 18 (R): 2.637 -0.393 -1.950 0.384 0.111 -0.005 RESID 19 (A): 2.877 -0.563 -2.829 1.058 -1.057 0.158 RESID 20 (R): -3.709 -0.424 -2.716 1.787 0.195 0.663 RESID 21 (A): -0.569 -0.056 -0.596 0.193 -0.493 -0.339 RESID 22 (A): -0.002 -0.021 -1.498 0.240 0.603 0.136 RESID 23 (A): -2.409 -0.041 -2.890 0.119 1.237 0.129 RESID 24 (V): -3.836 -0.034 -0.962 0.472 -0.447 0.096 RESID 25 (Q): 0.966 -0.234 -2.197 0.827 -0.425 -0.197 RESID 26 (A): -3.077 -0.038 -2.885 -0.590 -0.451 -0.231 RESID 27 (V): -0.669 -0.247 ----- 1.202 -2.353 -0.286 RESID 28 (P): ----- -0.163 -1.102 0.784 0.890 ----- RESID 29 (G): -1.779 ----- -1.939 -0.102 ----- 0.535 RESID 30 (G): 0.185 ----- -4.433 1.145 ----- 1.304 RESID 31 (T): -3.982 0.216 -2.190 -1.346 1.505 -0.188 RESID 32 (A): -1.079 -0.249 -2.756 1.034 0.772 0.534 RESID 33 (G): 1.094 ----- -2.998 0.793 ----- 1.074 RESID 34 (E): 6.904 -0.009 -2.926 1.907 0.943 0.588 RESID 35 (V): 3.261 0.387 -2.464 0.523 -0.141 0.546 RESID 36 (E): 4.637 0.325 -2.023 -0.491 1.030 0.833 RESID 37 (T): -2.706 0.385 -2.652 -1.669 1.074 0.160 RESID 38 (E): -4.882 0.219 -2.240 -1.089 0.828 -0.535 RESID 39 (T): -2.536 -0.130 -1.949 0.016 0.173 0.043 RESID 40 (G): -3.623 ----- -1.661 -0.297 ----- -0.237 RESID 41 (E): -0.639 -0.388 -1.921 0.948 -1.015 -0.366 RESID 42 (G): 1.218 ----- -2.540 0.332 ----- -0.179 RESID 43 (A): -3.812 -0.202 -0.709 0.885 -0.599 -0.214 RESID 44 (A): -1.771 -1.054 -3.496 1.193 0.117 -0.066 RESID 45 (A): -2.090 -0.639 -1.696 0.823 0.093 0.579 RESID 46 (Y): -2.870 0.837 -1.975 -1.472 1.411 0.389 RESID 47 (G): 0.511 ----- -2.849 0.417 ----- 0.838 RESID 48 (V): -3.031 0.673 -2.847 -1.328 2.750 0.172 RESID 49 (L): 2.371 -0.443 -2.242 1.161 0.360 -0.215 RESID 50 (V): 8.215 0.009 -3.359 1.133 2.970 0.699 RESID 51 (T): -3.076 0.023 -1.345 -0.470 -0.142 -0.077 RESID 52 (R): 0.113 -0.133 -2.439 1.730 0.545 0.323 RESID 53 (P): ----- -0.015 -2.353 0.950 0.372 ----- RESID 54 (D): -5.037 -0.096 -2.634 -1.086 -0.619 -0.728 RESID 55 (G): -0.712 ----- -1.521 -0.149 ----- 0.430 RESID 56 (T): -1.510 -0.305 -1.851 1.243 -0.153 0.472 RESID 57 (R): -9.717 0.622 -0.874 0.118 2.168 -0.009 RESID 58 (V): -5.805 0.341 -3.821 -1.577 1.394 0.492 RESID 59 (E): -1.739 0.183 -3.480 0.775 0.710 0.256 RESID 60 (V): 0.995 0.062 -2.499 -0.539 2.528 0.078 RESID 61 (H): -3.620 0.590 -2.693 -1.041 -0.450 -0.152 RESID 62 (L): -2.056 0.671 -0.870 -0.248 0.943 0.272 RESID 63 (D): 1.656 -0.655 -3.972 0.489 -1.288 0.138 RESID 64 (R): -5.546 -0.582 -3.859 -1.445 -0.729 -0.593 RESID 65 (D): 2.821 -0.107 -3.918 0.820 -0.502 0.011 RESID 66 (F): -2.368 -0.441 -3.104 1.699 -2.902 -0.060 RESID 67 (R): -1.750 0.001 -1.500 -0.001 -0.458 0.486 RESID 68 (V): -2.643 0.012 -1.139 0.358 -0.331 0.004 RESID 69 (L): 0.309 -0.240 -2.637 -0.425 0.256 0.174 RESID 70 (D): -0.444 -0.162 -2.135 -0.222 -2.096 0.140 RESID 71 (T): -0.579 -0.227 -2.511 -0.714 -0.007 -0.119 RESID 72 (E): -1.597 0.019 -3.449 0.449 0.303 0.278 RESID 73 (P): ----- -0.239 -1.779 1.010 -0.145 ----- RESID 74 (A): 0.866 0.105 -2.067 0.038 0.249 -0.175 RESID 75 (D): -4.807 -0.041 -2.456 0.357 -0.927 -0.119 RESID 76 (G): -3.438 ----- -2.701 0.255 ----- -0.277 RESID 77 (D): -1.176 0.028 -2.755 0.124 0.294 0.217 RESID 78 (G): 1.149 ----- -2.093 1.027 ----- 0.149 RESID 79 (G): -1.418 ----- -2.302 0.124 ----- 0.006 RESID 80 (L): -0.347 -0.323 -2.219 0.751 -1.197 0.285 DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 74 Average Difference: 0.780 +/- 3.178 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 91 Average Difference: 0.055 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 2.459 ppm Count: 77 Average Difference: 2.297 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 79 Average Difference: -0.304 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 67 Average Difference: -0.134 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 74 Average Difference: -0.130 +/- 0.397 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.626 -0.287 RESID 2 (A): CA 52.220 52.220 51.687 0.533 RESID 2 (A): CB 19.484 19.484 19.913 -0.429 RESID 3 (M): N 119.476 119.476 123.389 -3.913 RESID 3 (M): HA 4.381 4.381 4.441 -0.060 RESID 3 (M): C 173.043 173.043 175.809 -2.766 RESID 3 (M): CA 55.337 55.337 54.756 0.581 RESID 3 (M): CB 33.034 33.034 32.592 0.442 RESID 3 (M): H 8.451 8.451 8.700 -0.249 RESID 4 (A): N 125.085 125.085 127.561 -2.476 RESID 4 (A): HA 4.260 4.260 4.216 0.044 RESID 4 (A): C 174.773 174.773 176.109 -1.336 RESID 4 (A): CA 52.486 52.486 51.724 0.762 RESID 4 (A): CB 19.360 19.360 17.999 1.361 RESID 4 (A): H 8.261 8.261 8.096 0.165 RESID 5 (F): N 119.233 119.233 121.280 -2.047 RESID 5 (F): HA 4.585 4.585 4.606 -0.021 RESID 5 (F): C 172.996 172.996 174.617 -1.621 RESID 5 (F): CA 57.578 57.578 57.509 0.069 RESID 5 (F): CB 39.352 39.352 40.216 -0.864 RESID 5 (F): H 8.251 8.251 7.862 0.389 RESID 6 (D): N 121.737 121.737 120.710 1.027 RESID 6 (D): HA 4.590 4.590 4.845 -0.255 RESID 6 (D): C 173.991 173.991 174.594 -0.603 RESID 6 (D): CA 54.284 54.284 53.301 0.983 RESID 6 (D): CB 41.364 41.364 43.649 -2.285 RESID 6 (D): H 8.289 8.289 8.027 0.262 RESID 7 (G): N 109.196 109.196 109.084 0.112 RESID 7 (G): C 171.859 171.859 173.325 -1.466 RESID 7 (G): CA 45.493 45.493 45.080 0.413 RESID 7 (G): H 8.061 8.061 8.114 -0.053 RESID 8 (E): N 120.473 120.473 119.111 1.362 RESID 8 (E): HA 4.308 4.308 4.386 -0.078 RESID 8 (E): C 173.802 173.802 175.472 -1.670 RESID 8 (E): CA 56.572 56.572 55.656 0.916 RESID 8 (E): CB 30.369 30.369 31.196 -0.827 RESID 8 (E): H 8.245 8.245 8.571 -0.326 RESID 9 (D): N 120.765 120.765 119.319 1.446 RESID 9 (D): HA 4.648 4.648 4.602 0.046 RESID 9 (D): C 173.446 173.446 176.830 -3.384 RESID 9 (D): CA 54.351 54.351 54.482 -0.131 RESID 9 (D): CB 41.407 41.407 41.158 0.249 RESID 9 (D): H 8.404 8.404 8.698 -0.294 RESID 10 (E): N 120.972 120.972 118.249 2.723 RESID 10 (E): HA 4.363 4.363 4.346 0.017 RESID 10 (E): C 173.802 173.802 176.570 -2.768 RESID 10 (E): CA 56.459 56.459 56.296 0.163 RESID 10 (E): CB 30.750 30.750 29.643 1.107 RESID 10 (E): H 8.184 8.184 8.262 -0.078 RESID 11 (V): N 123.292 123.292 116.322 6.970 RESID 11 (V): HA 4.252 4.252 4.211 0.041 RESID 11 (V): C 173.612 173.612 176.371 -2.759 RESID 11 (V): CA 62.249 62.249 61.766 0.484 RESID 11 (V): CB 32.574 32.574 32.782 -0.208 RESID 11 (V): H 8.357 8.357 7.299 1.058 RESID 12 (T): N 118.143 118.143 115.583 2.560 RESID 12 (T): HA 4.502 4.502 4.408 0.094 RESID 12 (T): C 172.238 172.238 175.317 -3.079 RESID 12 (T): CA 61.121 61.121 63.405 -2.284 RESID 12 (T): CB 70.673 70.673 69.301 1.372 RESID 12 (T): H 8.466 8.466 8.386 0.080 RESID 13 (G): N 109.939 109.939 111.960 -2.021 RESID 13 (G): C 170.461 170.461 174.052 -3.591 RESID 13 (G): CA 45.548 45.548 43.517 2.031 RESID 13 (G): H 8.542 8.542 7.930 0.612 RESID 14 (P): HA 4.384 4.384 4.270 0.114 RESID 14 (P): C 176.147 176.147 177.882 -1.735 RESID 14 (P): CA 64.374 64.374 64.744 -0.370 RESID 14 (P): CB 32.120 32.120 32.136 -0.016 RESID 15 (D): N 119.623 119.623 117.218 2.405 RESID 15 (D): HA 4.363 4.363 4.553 -0.190 RESID 15 (D): C 174.749 174.749 177.841 -3.092 RESID 15 (D): CA 56.448 56.448 56.389 0.059 RESID 15 (D): CB 40.402 40.402 39.723 0.679 RESID 15 (D): H 8.379 8.379 8.692 -0.313 RESID 16 (A): N 122.831 122.831 123.029 -0.198 RESID 16 (A): HA 3.837 3.837 4.323 -0.486 RESID 16 (A): C 176.763 176.763 179.856 -3.093 RESID 16 (A): CA 55.413 55.413 55.143 0.270 RESID 16 (A): CB 17.683 17.683 18.610 -0.927 RESID 16 (A): H 8.060 8.060 8.162 -0.102 RESID 17 (D): N 117.128 117.128 118.354 -1.226 RESID 17 (D): HA 4.351 4.351 4.345 0.006 RESID 17 (D): C 176.905 176.905 178.349 -1.444 RESID 17 (D): CA 57.341 57.341 57.659 -0.318 RESID 17 (D): CB 40.113 40.113 40.954 -0.841 RESID 17 (D): H 7.846 7.846 7.794 0.052 RESID 18 (R): N 121.742 121.742 119.389 2.353 RESID 18 (R): HA 3.730 3.730 4.010 -0.280 RESID 18 (R): C 176.550 176.550 178.315 -1.765 RESID 18 (R): CA 58.919 58.919 58.479 0.440 RESID 18 (R): CB 29.390 29.390 28.725 0.665 RESID 18 (R): H 7.680 7.680 7.854 -0.174 RESID 19 (A): N 122.839 122.839 123.379 -0.540 RESID 19 (A): HA 3.867 3.867 4.154 -0.287 RESID 19 (A): C 176.550 176.550 179.228 -2.678 RESID 19 (A): CA 54.996 54.996 54.900 0.096 RESID 19 (A): CB 17.551 17.551 18.841 -1.290 RESID 19 (A): H 8.000 8.000 8.094 -0.094 RESID 20 (R): N 117.069 117.069 119.997 -2.928 RESID 20 (R): HA 3.607 3.607 3.967 -0.360 RESID 20 (R): C 175.176 175.176 178.292 -3.116 RESID 20 (R): CA 61.222 61.222 59.210 2.012 RESID 20 (R): CB 30.369 30.369 30.314 0.055 RESID 20 (R): H 8.353 8.353 8.290 0.063 RESID 21 (A): N 119.280 119.280 120.132 -0.852 RESID 21 (A): HA 4.037 4.037 3.976 0.061 RESID 21 (A): C 177.900 177.900 179.107 -1.207 RESID 21 (A): CA 54.699 54.699 54.706 -0.007 RESID 21 (A): CB 17.851 17.851 18.345 -0.494 RESID 21 (A): H 7.652 7.652 8.237 -0.585 RESID 22 (A): N 120.091 120.091 120.463 -0.372 RESID 22 (A): HA 4.149 4.149 3.811 0.338 RESID 22 (A): C 177.900 177.900 179.368 -1.468 RESID 22 (A): CA 54.336 54.336 54.411 -0.075 RESID 22 (A): CB 19.402 19.402 18.233 1.169 RESID 22 (A): H 7.689 7.689 7.399 0.290 RESID 23 (A): N 119.943 119.943 119.833 0.110 RESID 23 (A): HA 3.965 3.965 4.178 -0.213 RESID 23 (A): C 176.360 176.360 179.709 -3.349 RESID 23 (A): CA 55.272 55.272 53.974 1.298 RESID 23 (A): CB 19.360 19.360 18.314 1.046 RESID 23 (A): H 8.240 8.240 7.493 0.747 RESID 24 (V): N 112.340 112.340 118.698 -6.358 RESID 24 (V): HA 3.725 3.725 3.559 0.166 RESID 24 (V): C 175.768 175.768 178.067 -2.299 RESID 24 (V): CA 65.052 65.052 65.971 -0.919 RESID 24 (V): CB 31.375 31.375 31.678 -0.303 RESID 24 (V): H 7.868 7.868 7.239 0.629 RESID 25 (Q): N 119.112 119.112 118.475 0.637 RESID 25 (Q): HA 4.039 4.039 4.145 -0.106 RESID 25 (Q): C 174.607 174.607 176.427 -1.820 RESID 25 (Q): CA 58.030 58.030 57.798 0.232 RESID 25 (Q): CB 28.462 28.462 28.208 0.254 RESID 25 (Q): H 7.323 7.323 8.045 -0.722 RESID 26 (A): N 118.209 118.209 120.130 -1.921 RESID 26 (A): HA 4.313 4.313 4.495 -0.182 RESID 26 (A): C 174.583 174.583 175.690 -1.107 RESID 26 (A): CA 52.677 52.677 51.744 0.933 RESID 26 (A): CB 19.751 19.751 20.165 -0.414 RESID 26 (A): H 7.212 7.212 7.657 -0.445 RESID 27 (V): N 119.112 119.112 119.386 -0.274 RESID 27 (V): HA 4.291 4.291 4.500 -0.209 RESID 27 (V): CA 58.752 58.752 58.470 0.282 RESID 27 (V): CB 32.840 32.840 35.649 -2.809 RESID 27 (V): H 7.312 7.312 7.348 -0.036 RESID 28 (P): HA 4.378 4.378 4.583 -0.205 RESID 28 (P): C 176.147 176.147 177.140 -0.993 RESID 28 (P): CA 64.090 64.090 63.044 1.046 RESID 28 (P): CB 31.579 31.579 30.479 1.100 RESID 29 (G): N 112.612 112.612 114.406 -1.794 RESID 29 (G): C 172.617 172.617 174.414 -1.797 RESID 29 (G): CA 45.210 45.210 45.122 0.088 RESID 29 (G): H 8.794 8.794 8.114 0.680 RESID 30 (G): N 107.549 107.549 107.928 -0.379 RESID 30 (G): C 169.514 169.514 173.358 -3.844 RESID 30 (G): CA 44.877 44.877 43.965 0.912 RESID 30 (G): H 8.746 8.746 7.587 1.159 RESID 31 (T): N 114.195 114.195 118.369 -4.174 RESID 31 (T): HA 4.523 4.523 4.430 0.093 RESID 31 (T): C 171.267 171.267 173.281 -2.014 RESID 31 (T): CA 61.258 61.258 62.778 -1.520 RESID 31 (T): CB 70.713 70.713 69.130 1.583 RESID 31 (T): H 8.442 8.442 8.561 -0.119 RESID 32 (A): N 130.398 130.398 131.232 -0.834 RESID 32 (A): HA 4.605 4.605 4.974 -0.369 RESID 32 (A): C 173.991 173.991 176.271 -2.280 RESID 32 (A): CA 51.857 51.857 50.543 1.314 RESID 32 (A): CB 20.478 20.478 21.071 -0.593 RESID 32 (A): H 9.130 9.130 8.499 0.631 RESID 33 (G): N 112.887 112.887 111.294 1.593 RESID 33 (G): C 170.295 170.295 173.118 -2.823 RESID 33 (G): CA 44.830 44.830 43.910 0.920 RESID 33 (G): H 8.774 8.774 7.832 0.942 RESID 34 (E): N 127.346 127.346 119.510 7.836 RESID 34 (E): HA 4.100 4.100 4.242 -0.142 RESID 34 (E): C 172.641 172.641 176.127 -3.486 RESID 34 (E): CA 57.894 57.894 57.466 0.428 RESID 34 (E): CB 30.452 30.452 30.116 0.336 RESID 34 (E): H 8.977 8.977 8.445 0.532 RESID 35 (V): N 122.148 122.148 118.116 4.032 RESID 35 (V): HA 4.863 4.863 4.507 0.356 RESID 35 (V): C 172.664 172.664 174.438 -1.774 RESID 35 (V): CA 60.295 60.295 59.331 0.964 RESID 35 (V): CB 34.166 34.166 35.587 -1.421 RESID 35 (V): H 8.439 8.439 7.949 0.490 RESID 36 (E): N 127.230 127.230 121.020 6.210 RESID 36 (E): HA 5.007 5.007 4.964 0.043 RESID 36 (E): C 173.778 173.778 176.767 -2.989 RESID 36 (E): CA 54.084 54.084 54.393 -0.309 RESID 36 (E): CB 32.574 32.574 31.938 0.636 RESID 36 (E): H 9.528 9.528 8.492 1.036 RESID 37 (T): N 116.129 116.129 112.529 3.600 RESID 37 (T): HA 4.611 4.611 4.171 0.440 RESID 37 (T): C 171.835 171.835 175.364 -3.529 RESID 37 (T): CA 61.444 61.444 61.794 -0.350 RESID 37 (T): CB 69.710 69.710 69.388 0.322 RESID 37 (T): H 8.642 8.642 8.213 0.429 RESID 38 (E): N 123.135 123.135 124.866 -1.731 RESID 38 (E): HA 4.471 4.471 4.276 0.195 RESID 38 (E): C 173.422 173.422 176.020 -2.598 RESID 38 (E): CA 55.160 55.160 56.079 -0.919 RESID 38 (E): CB 30.717 30.717 29.374 1.343 RESID 38 (E): H 7.672 7.672 8.495 -0.823 RESID 39 (T): N 113.601 113.601 121.550 -7.949 RESID 39 (T): HA 4.414 4.414 4.396 0.018 RESID 39 (T): C 172.427 172.427 174.720 -2.293 RESID 39 (T): CA 61.259 61.259 62.996 -1.737 RESID 39 (T): CB 69.907 69.907 68.956 0.951 RESID 39 (T): H 8.282 8.282 8.071 0.211 RESID 40 (G): N 111.108 111.108 115.941 -4.833 RESID 40 (G): C 171.456 171.456 173.275 -1.819 RESID 40 (G): CA 44.820 44.820 44.984 -0.164 RESID 40 (G): H 8.263 8.263 8.305 -0.042 RESID 41 (E): N 120.424 120.424 122.236 -1.812 RESID 41 (E): HA 4.244 4.244 4.619 -0.375 RESID 41 (E): C 174.560 174.560 177.165 -2.605 RESID 41 (E): CA 56.391 56.391 55.646 0.745 RESID 41 (E): CB 30.065 30.065 30.075 -0.010 RESID 41 (E): H 8.408 8.408 8.617 -0.209 RESID 42 (G): N 110.637 110.637 107.761 2.876 RESID 42 (G): C 171.101 171.101 173.570 -2.469 RESID 42 (G): CA 45.273 45.273 44.251 1.022 RESID 42 (G): H 8.342 8.342 8.108 0.234 RESID 43 (A): N 122.114 122.114 122.435 -0.321 RESID 43 (A): HA 4.140 4.140 4.534 -0.394 RESID 43 (A): C 175.365 175.365 176.714 -1.349 RESID 43 (A): CA 52.690 52.690 51.960 0.730 RESID 43 (A): CB 19.473 19.473 19.523 -0.051 RESID 43 (A): H 8.156 8.156 8.437 -0.281 RESID 44 (A): N 120.032 120.032 120.819 -0.787 RESID 44 (A): HA 3.930 3.930 4.428 -0.498 RESID 44 (A): C 173.233 173.233 176.301 -3.068 RESID 44 (A): CA 52.735 52.735 51.526 1.209 RESID 44 (A): CB 18.757 18.757 20.188 -1.431 RESID 44 (A): H 7.816 7.816 7.559 0.257 RESID 45 (A): N 124.258 124.258 119.650 4.608 RESID 45 (A): HA 4.342 4.342 4.539 -0.197 RESID 45 (A): C 174.583 174.583 175.887 -1.304 RESID 45 (A): CA 52.358 52.358 52.112 0.246 RESID 45 (A): CB 21.297 21.297 22.030 -0.733 RESID 45 (A): H 8.841 8.841 8.645 0.196 RESID 46 (Y): N 114.162 114.162 118.970 -4.808 RESID 46 (Y): HA 5.486 5.486 4.731 0.755 RESID 46 (Y): C 172.048 172.048 173.995 -1.947 RESID 46 (Y): CA 55.954 55.954 57.173 -1.219 RESID 46 (Y): CB 43.586 43.586 42.041 1.545 RESID 46 (Y): H 7.997 7.997 8.301 -0.304 RESID 47 (G): N 110.989 110.989 110.863 0.126 RESID 47 (G): C 170.106 170.106 172.821 -2.715 RESID 47 (G): CA 44.471 44.471 44.449 0.022 RESID 47 (G): H 9.216 9.216 8.456 0.760 RESID 48 (V): N 123.795 123.795 126.811 -3.016 RESID 48 (V): HA 4.883 4.883 4.409 0.474 RESID 48 (V): C 172.072 172.072 175.287 -3.215 RESID 48 (V): CA 60.270 60.270 60.981 -0.711 RESID 48 (V): CB 35.361 35.361 33.839 1.522 RESID 48 (V): H 9.074 9.074 8.928 0.146 RESID 49 (L): N 130.018 130.018 126.290 3.728 RESID 49 (L): HA 4.737 4.737 4.985 -0.248 RESID 49 (L): C 173.802 173.802 175.976 -2.174 RESID 49 (L): CA 55.068 55.068 54.465 0.603 RESID 49 (L): CB 42.259 42.259 42.379 -0.120 RESID 49 (L): H 8.421 8.421 8.702 -0.281 RESID 50 (V): N 128.320 128.320 118.577 9.743 RESID 50 (V): HA 4.685 4.685 5.068 -0.383 RESID 50 (V): C 172.214 172.214 175.582 -3.368 RESID 50 (V): CA 61.084 61.084 60.074 1.010 RESID 50 (V): CB 34.404 34.404 33.597 0.807 RESID 50 (V): H 9.528 9.528 9.160 0.368 RESID 51 (T): N 122.714 122.714 124.362 -1.648 RESID 51 (T): HA 4.842 4.842 4.628 0.214 RESID 51 (T): C 172.735 172.735 174.140 -1.405 RESID 51 (T): CA 61.959 61.959 61.955 0.004 RESID 51 (T): CB 69.461 69.461 69.791 -0.330 RESID 51 (T): H 8.743 8.743 9.108 -0.365 RESID 52 (R): N 127.522 127.522 127.440 0.082 RESID 52 (R): HA 4.231 4.231 4.577 -0.346 RESID 52 (R): C 173.612 173.612 175.153 -1.541 RESID 52 (R): CA 56.270 56.270 54.404 1.866 RESID 52 (R): CB 29.884 29.884 29.631 0.253 RESID 52 (R): H 9.404 9.404 8.929 0.475 RESID 53 (P): HA 4.350 4.350 4.455 -0.105 RESID 53 (P): C 173.825 173.825 176.186 -2.361 RESID 53 (P): CA 65.415 65.415 64.299 1.116 RESID 53 (P): CB 31.579 31.579 31.382 0.197 RESID 54 (D): N 112.927 112.927 117.252 -4.325 RESID 54 (D): HA 4.486 4.486 4.701 -0.215 RESID 54 (D): C 174.583 174.583 177.141 -2.558 RESID 54 (D): CA 53.197 53.197 53.471 -0.274 RESID 54 (D): CB 39.746 39.746 41.654 -1.908 RESID 54 (D): H 7.299 7.299 7.992 -0.693 RESID 55 (G): N 108.870 108.870 107.416 1.454 RESID 55 (G): C 172.427 172.427 173.636 -1.209 RESID 55 (G): CA 45.061 45.061 44.935 0.126 RESID 55 (G): H 8.380 8.380 8.073 0.307 RESID 56 (T): N 114.273 114.273 115.265 -0.992 RESID 56 (T): HA 4.361 4.361 4.281 0.080 RESID 56 (T): C 171.077 171.077 173.150 -2.073 RESID 56 (T): CA 62.478 62.478 62.051 0.427 RESID 56 (T): CB 70.596 70.596 68.665 1.931 RESID 56 (T): H 8.095 8.095 7.854 0.241 RESID 57 (R): N 120.054 120.054 128.157 -8.103 RESID 57 (R): HA 5.420 5.420 4.906 0.514 RESID 57 (R): C 173.612 173.612 174.813 -1.201 RESID 57 (R): CA 55.084 55.084 55.218 -0.134 RESID 57 (R): CB 33.795 33.795 32.273 1.522 RESID 57 (R): H 8.750 8.750 8.714 0.036 RESID 58 (V): N 121.327 121.327 122.437 -1.110 RESID 58 (V): HA 4.591 4.591 4.817 -0.226 RESID 58 (V): C 170.461 170.461 173.598 -3.137 RESID 58 (V): CA 59.657 59.657 59.569 0.088 RESID 58 (V): CB 35.926 35.926 35.856 0.070 RESID 58 (V): H 9.344 9.344 8.739 0.605 RESID 59 (E): N 125.850 125.850 119.229 6.621 RESID 59 (E): HA 4.842 4.842 5.240 -0.398 RESID 59 (E): C 172.214 172.214 175.311 -3.097 RESID 59 (E): CA 54.804 54.804 53.893 0.911 RESID 59 (E): CB 30.176 30.176 32.646 -2.470 RESID 59 (E): H 9.145 9.145 9.131 0.014 RESID 60 (V): N 127.522 127.522 123.636 3.886 RESID 60 (V): HA 4.291 4.291 4.396 -0.105 RESID 60 (V): C 172.830 172.830 175.310 -2.480 RESID 60 (V): CA 61.313 61.313 61.401 -0.088 RESID 60 (V): CB 33.835 33.835 32.601 1.234 RESID 60 (V): H 9.122 9.122 8.976 0.146 RESID 61 (H): N 124.530 124.530 127.655 -3.125 RESID 61 (H): HA 5.717 5.717 5.152 0.565 RESID 61 (H): C 171.669 171.669 174.379 -2.710 RESID 61 (H): CA 55.041 55.041 55.672 -0.631 RESID 61 (H): CB 30.537 30.537 30.834 -0.297 RESID 61 (H): H 8.702 8.702 9.067 -0.365 RESID 62 (L): N 122.147 122.147 124.817 -2.670 RESID 62 (L): HA 5.711 5.711 5.197 0.514 RESID 62 (L): C 174.583 174.583 175.976 -1.393 RESID 62 (L): CA 52.629 52.629 52.897 -0.268 RESID 62 (L): CB 46.654 46.654 45.721 0.933 RESID 62 (L): H 9.374 9.374 9.410 -0.036 RESID 63 (D): N 121.561 121.561 120.435 1.126 RESID 63 (D): HA 4.904 4.904 5.019 -0.115 RESID 63 (D): C 174.583 174.583 178.129 -3.546 RESID 63 (D): CA 52.596 52.596 52.563 0.033 RESID 63 (D): CB 41.940 41.940 43.165 -1.225 RESID 63 (D): H 8.750 8.750 8.604 0.146 RESID 64 (R): N 114.335 114.335 121.725 -7.390 RESID 64 (R): HA 3.704 3.704 4.321 -0.617 RESID 64 (R): C 173.399 173.399 176.991 -3.592 RESID 64 (R): CA 58.043 58.043 59.444 -1.401 RESID 64 (R): CB 29.684 29.684 30.497 -0.813 RESID 64 (R): H 8.282 8.282 8.839 -0.557 RESID 65 (D): N 119.080 119.080 117.229 1.851 RESID 65 (D): HA 4.768 4.768 5.078 -0.310 RESID 65 (D): C 172.451 172.451 175.466 -3.015 RESID 65 (D): CA 54.750 54.750 54.462 0.288 RESID 65 (D): CB 41.196 41.196 41.232 -0.036 RESID 65 (D): H 7.968 7.968 8.042 -0.074 RESID 66 (F): N 112.809 112.809 116.110 -3.301 RESID 66 (F): HA 3.654 3.654 3.974 -0.320 RESID 66 (F): C 171.077 171.077 174.424 -3.347 RESID 66 (F): CA 60.490 60.490 59.128 1.362 RESID 66 (F): CB 34.613 34.613 36.284 -1.671 RESID 66 (F): H 7.959 7.959 7.710 0.249 RESID 67 (R): N 119.143 119.143 120.245 -1.102 RESID 67 (R): HA 4.433 4.433 4.374 0.059 RESID 67 (R): C 174.583 174.583 175.973 -1.390 RESID 67 (R): CA 55.337 55.337 55.361 -0.024 RESID 67 (R): CB 30.446 30.446 30.591 -0.145 RESID 67 (R): H 8.377 8.377 7.943 0.434 RESID 68 (V): N 123.146 123.146 125.906 -2.760 RESID 68 (V): HA 3.896 3.896 3.889 0.007 RESID 68 (V): C 174.204 174.204 175.415 -1.211 RESID 68 (V): CA 63.963 63.963 63.558 0.405 RESID 68 (V): CB 31.977 31.977 32.232 -0.255 RESID 68 (V): H 8.567 8.567 8.699 -0.132 RESID 69 (L): N 129.489 129.489 129.714 -0.225 RESID 69 (L): HA 4.423 4.423 4.617 -0.194 RESID 69 (L): C 174.204 174.204 176.927 -2.723 RESID 69 (L): CA 55.394 55.394 55.913 -0.519 RESID 69 (L): CB 43.348 43.348 42.931 0.417 RESID 69 (L): H 9.209 9.209 9.226 -0.017 RESID 70 (D): N 115.427 115.427 116.032 -0.605 RESID 70 (D): HA 4.741 4.741 5.032 -0.291 RESID 70 (D): C 171.883 171.883 174.034 -2.151 RESID 70 (D): CA 53.802 53.802 53.541 0.261 RESID 70 (D): CB 42.525 42.525 44.938 -2.413 RESID 70 (D): H 7.819 7.819 7.747 0.072 RESID 71 (T): N 111.341 111.341 116.656 -5.315 RESID 71 (T): HA 4.976 4.976 5.122 -0.146 RESID 71 (T): C 171.077 171.077 173.137 -2.060 RESID 71 (T): CA 60.439 60.439 61.587 -1.148 RESID 71 (T): CB 70.741 70.741 70.621 0.119 RESID 71 (T): H 8.211 8.211 8.402 -0.191 RESID 72 (E): N 122.766 122.766 125.367 -2.601 RESID 72 (E): HA 4.970 4.970 4.976 -0.006 RESID 72 (E): C 170.674 170.674 173.737 -3.063 RESID 72 (E): CA 53.416 53.416 52.940 0.477 RESID 72 (E): CB 31.666 31.666 30.952 0.714 RESID 72 (E): H 8.742 8.742 8.669 0.073 RESID 73 (P): HA 4.511 4.511 4.492 0.019 RESID 73 (P): C 174.228 174.228 175.717 -1.489 RESID 73 (P): CA 63.523 63.523 63.031 0.492 RESID 73 (P): CB 32.110 32.110 31.753 0.357 RESID 74 (A): N 125.873 125.873 125.077 0.796 RESID 74 (A): HA 4.516 4.516 4.715 -0.199 RESID 74 (A): C 174.394 174.394 175.712 -1.318 RESID 74 (A): CA 51.563 51.563 51.094 0.469 RESID 74 (A): CB 19.854 19.854 22.499 -2.645 RESID 74 (A): H 8.222 8.222 8.781 -0.559 RESID 75 (D): N 119.332 119.332 123.602 -4.270 RESID 75 (D): HA 4.653 4.653 4.704 -0.051 RESID 75 (D): C 174.204 174.204 176.203 -1.999 RESID 75 (D): CA 54.499 54.499 54.055 0.444 RESID 75 (D): CB 41.711 41.711 43.193 -1.482 RESID 75 (D): H 8.279 8.279 8.594 -0.315 RESID 76 (G): N 109.082 109.082 112.637 -3.555 RESID 76 (G): C 171.456 171.456 174.823 -3.367 RESID 76 (G): CA 45.365 45.365 45.399 -0.034 RESID 76 (G): H 8.347 8.347 8.624 -0.277 RESID 77 (D): N 120.352 120.352 123.712 -3.360 RESID 77 (D): HA 4.653 4.653 4.405 0.248 RESID 77 (D): C 174.560 174.560 177.302 -2.742 RESID 77 (D): CA 54.399 54.399 55.671 -1.272 RESID 77 (D): CB 41.596 41.596 41.435 0.161 RESID 77 (D): H 8.316 8.316 8.176 0.140 RESID 78 (G): N 109.638 109.638 106.269 3.369 RESID 78 (G): C 172.427 172.427 174.420 -1.993 RESID 78 (G): CA 45.664 45.664 44.950 0.714 RESID 78 (G): H 8.473 8.473 8.304 0.169 RESID 79 (G): N 108.935 108.935 110.068 -1.133 RESID 79 (G): C 171.646 171.646 174.509 -2.863 RESID 79 (G): CA 45.046 45.046 45.124 -0.078 RESID 79 (G): H 8.380 8.380 8.171 0.209 RESID 80 (L): N 121.761 121.761 124.055 -2.294 RESID 80 (L): HA 4.381 4.381 4.647 -0.266 RESID 80 (L): C 174.204 174.204 176.513 -2.309 RESID 80 (L): CA 55.185 55.185 54.588 0.597 RESID 80 (L): CB 42.549 42.549 42.866 -0.317 RESID 80 (L): H 8.127 8.127 8.394 -0.267 N HA C CA CB H RESID 3 (M): -3.913 -0.060 -2.766 0.581 0.442 -0.249 RESID 4 (A): -2.476 0.044 -1.336 0.762 1.361 0.165 RESID 5 (F): -2.047 -0.021 -1.621 0.069 -0.864 0.389 RESID 6 (D): 1.027 -0.255 -0.603 0.983 -2.285 0.262 RESID 7 (G): 0.112 ----- -1.466 0.413 ----- -0.053 RESID 8 (E): 1.362 -0.078 -1.670 0.916 -0.827 -0.326 RESID 9 (D): 1.446 0.046 -3.384 -0.131 0.249 -0.294 RESID 10 (E): 2.723 0.017 -2.768 0.163 1.107 -0.078 RESID 11 (V): 6.970 0.041 -2.759 0.484 -0.208 1.058 RESID 12 (T): 2.560 0.094 -3.079 -2.284 1.372 0.080 RESID 13 (G): -2.021 ----- -3.591 2.031 ----- 0.612 RESID 14 (P): ----- 0.114 -1.735 -0.370 -0.016 ----- RESID 15 (D): 2.405 -0.190 -3.092 0.059 0.679 -0.313 RESID 16 (A): -0.198 -0.486 -3.093 0.270 -0.927 -0.102 RESID 17 (D): -1.226 0.006 -1.444 -0.318 -0.841 0.052 RESID 18 (R): 2.353 -0.280 -1.765 0.440 0.665 -0.174 RESID 19 (A): -0.540 -0.287 -2.678 0.096 -1.290 -0.094 RESID 20 (R): -2.928 -0.360 -3.116 2.012 0.055 0.063 RESID 21 (A): -0.852 0.061 -1.207 -0.007 -0.494 -0.585 RESID 22 (A): -0.372 0.338 -1.468 -0.075 1.169 0.290 RESID 23 (A): 0.110 -0.213 -3.349 1.298 1.046 0.747 RESID 24 (V): -6.358 0.166 -2.299 -0.919 -0.303 0.629 RESID 25 (Q): 0.637 -0.106 -1.820 0.232 0.254 -0.722 RESID 26 (A): -1.921 -0.182 -1.107 0.933 -0.414 -0.445 RESID 27 (V): -0.274 -0.209 ----- 0.282 -2.809 -0.036 RESID 28 (P): ----- -0.205 -0.993 1.046 1.100 ----- RESID 29 (G): -1.794 ----- -1.797 0.088 ----- 0.680 RESID 30 (G): -0.379 ----- -3.844 0.912 ----- 1.159 RESID 31 (T): -4.174 0.093 -2.014 -1.520 1.583 -0.119 RESID 32 (A): -0.834 -0.369 -2.280 1.314 -0.593 0.631 RESID 33 (G): 1.593 ----- -2.823 0.920 ----- 0.942 RESID 34 (E): 7.836 -0.142 -3.486 0.428 0.336 0.532 RESID 35 (V): 4.032 0.356 -1.774 0.964 -1.421 0.490 RESID 36 (E): 6.210 0.043 -2.989 -0.309 0.636 1.036 RESID 37 (T): 3.600 0.440 -3.529 -0.350 0.322 0.429 RESID 38 (E): -1.731 0.195 -2.598 -0.919 1.343 -0.823 RESID 39 (T): -7.949 0.018 -2.293 -1.737 0.951 0.211 RESID 40 (G): -4.833 ----- -1.819 -0.164 ----- -0.042 RESID 41 (E): -1.812 -0.375 -2.605 0.745 -0.010 -0.209 RESID 42 (G): 2.876 ----- -2.469 1.022 ----- 0.234 RESID 43 (A): -0.321 -0.394 -1.349 0.730 -0.051 -0.281 RESID 44 (A): -0.787 -0.498 -3.068 1.209 -1.431 0.257 RESID 45 (A): 4.608 -0.197 -1.304 0.246 -0.733 0.196 RESID 46 (Y): -4.808 0.755 -1.947 -1.219 1.545 -0.304 RESID 47 (G): 0.126 ----- -2.715 0.022 ----- 0.760 RESID 48 (V): -3.016 0.474 -3.215 -0.711 1.522 0.146 RESID 49 (L): 3.728 -0.248 -2.174 0.603 -0.120 -0.281 RESID 50 (V): 9.743 -0.383 -3.368 1.010 0.807 0.368 RESID 51 (T): -1.648 0.214 -1.405 0.004 -0.330 -0.365 RESID 52 (R): 0.082 -0.346 -1.541 1.866 0.253 0.475 RESID 53 (P): ----- -0.105 -2.361 1.116 0.197 ----- RESID 54 (D): -4.325 -0.215 -2.558 -0.274 -1.908 -0.693 RESID 55 (G): 1.454 ----- -1.209 0.126 ----- 0.307 RESID 56 (T): -0.992 0.080 -2.073 0.427 1.931 0.241 RESID 57 (R): -8.103 0.514 -1.201 -0.134 1.522 0.036 RESID 58 (V): -1.110 -0.226 -3.137 0.088 0.070 0.605 RESID 59 (E): 6.621 -0.398 -3.097 0.911 -2.470 0.014 RESID 60 (V): 3.886 -0.105 -2.480 -0.088 1.234 0.146 RESID 61 (H): -3.125 0.565 -2.710 -0.631 -0.297 -0.365 RESID 62 (L): -2.670 0.514 -1.393 -0.268 0.933 -0.036 RESID 63 (D): 1.126 -0.115 -3.546 0.033 -1.225 0.146 RESID 64 (R): -7.390 -0.617 -3.592 -1.401 -0.813 -0.557 RESID 65 (D): 1.851 -0.310 -3.015 0.288 -0.036 -0.074 RESID 66 (F): -3.301 -0.320 -3.347 1.362 -1.671 0.249 RESID 67 (R): -1.102 0.059 -1.390 -0.024 -0.145 0.434 RESID 68 (V): -2.760 0.007 -1.211 0.405 -0.255 -0.132 RESID 69 (L): -0.225 -0.194 -2.723 -0.519 0.417 -0.017 RESID 70 (D): -0.605 -0.291 -2.151 0.261 -2.413 0.072 RESID 71 (T): -5.315 -0.146 -2.060 -1.148 0.119 -0.191 RESID 72 (E): -2.601 -0.006 -3.063 0.477 0.714 0.073 RESID 73 (P): ----- 0.019 -1.489 0.492 0.357 ----- RESID 74 (A): 0.796 -0.199 -1.318 0.469 -2.645 -0.559 RESID 75 (D): -4.270 -0.051 -1.999 0.444 -1.482 -0.315 RESID 76 (G): -3.555 ----- -3.367 -0.034 ----- -0.277 RESID 77 (D): -3.360 0.248 -2.742 -1.272 0.161 0.140 RESID 78 (G): 3.369 ----- -1.993 0.714 ----- 0.169 RESID 79 (G): -1.133 ----- -2.863 -0.078 ----- 0.209 RESID 80 (L): -2.294 -0.266 -2.309 0.597 -0.317 -0.267 DATA CS_STAT_INFO N RMS: 3.534 ppm Count: 74 Average Difference: 0.435 +/- 3.531 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 91 Average Difference: 0.063 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 2.456 ppm Count: 77 Average Difference: 2.325 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 79 Average Difference: -0.215 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 67 Average Difference: 0.084 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 74 Average Difference: -0.086 +/- 0.427 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.748 -0.409 RESID 2 (A): CA 52.220 52.220 51.783 0.437 RESID 2 (A): CB 19.484 19.484 20.558 -1.074 RESID 3 (M): N 119.476 119.476 121.994 -2.518 RESID 3 (M): HA 4.381 4.381 4.397 -0.016 RESID 3 (M): C 173.043 173.043 175.881 -2.838 RESID 3 (M): CA 55.337 55.337 54.593 0.744 RESID 3 (M): CB 33.034 33.034 32.997 0.037 RESID 3 (M): H 8.451 8.451 8.596 -0.145 RESID 4 (A): N 125.085 125.085 127.276 -2.191 RESID 4 (A): HA 4.260 4.260 3.989 0.271 RESID 4 (A): C 174.773 174.773 175.704 -0.931 RESID 4 (A): CA 52.486 52.486 51.785 0.701 RESID 4 (A): CB 19.360 19.360 17.315 2.045 RESID 4 (A): H 8.261 8.261 7.963 0.298 RESID 5 (F): N 119.233 119.233 120.182 -0.949 RESID 5 (F): HA 4.585 4.585 4.770 -0.185 RESID 5 (F): C 172.996 172.996 174.782 -1.786 RESID 5 (F): CA 57.578 57.578 57.307 0.271 RESID 5 (F): CB 39.352 39.352 39.686 -0.334 RESID 5 (F): H 8.251 8.251 7.747 0.504 RESID 6 (D): N 121.737 121.737 119.397 2.340 RESID 6 (D): HA 4.590 4.590 5.075 -0.485 RESID 6 (D): C 173.991 173.991 174.992 -1.001 RESID 6 (D): CA 54.284 54.284 53.150 1.134 RESID 6 (D): CB 41.364 41.364 42.557 -1.193 RESID 6 (D): H 8.289 8.289 8.281 0.008 RESID 7 (G): N 109.196 109.196 106.357 2.839 RESID 7 (G): C 171.859 171.859 172.981 -1.122 RESID 7 (G): CA 45.493 45.493 45.005 0.488 RESID 7 (G): H 8.061 8.061 8.016 0.045 RESID 8 (E): N 120.473 120.473 119.460 1.013 RESID 8 (E): HA 4.308 4.308 4.426 -0.118 RESID 8 (E): C 173.802 173.802 176.291 -2.489 RESID 8 (E): CA 56.572 56.572 55.058 1.514 RESID 8 (E): CB 30.369 30.369 30.895 -0.526 RESID 8 (E): H 8.245 8.245 9.026 -0.781 RESID 9 (D): N 120.765 120.765 117.742 3.023 RESID 9 (D): HA 4.648 4.648 4.641 0.007 RESID 9 (D): C 173.446 173.446 176.499 -3.053 RESID 9 (D): CA 54.351 54.351 55.486 -1.135 RESID 9 (D): CB 41.407 41.407 41.212 0.195 RESID 9 (D): H 8.404 8.404 8.585 -0.181 RESID 10 (E): N 120.972 120.972 121.751 -0.779 RESID 10 (E): HA 4.363 4.363 4.385 -0.022 RESID 10 (E): C 173.802 173.802 175.814 -2.012 RESID 10 (E): CA 56.459 56.459 55.236 1.223 RESID 10 (E): CB 30.750 30.750 27.876 2.874 RESID 10 (E): H 8.184 8.184 8.438 -0.254 RESID 11 (V): N 123.292 123.292 117.644 5.648 RESID 11 (V): HA 4.252 4.252 4.104 0.148 RESID 11 (V): C 173.612 173.612 176.511 -2.899 RESID 11 (V): CA 62.249 62.249 63.242 -0.993 RESID 11 (V): CB 32.574 32.574 30.648 1.926 RESID 11 (V): H 8.357 8.357 7.773 0.584 RESID 12 (T): N 118.143 118.143 122.299 -4.156 RESID 12 (T): HA 4.502 4.502 4.410 0.092 RESID 12 (T): C 172.238 172.238 174.493 -2.255 RESID 12 (T): CA 61.121 61.121 61.631 -0.510 RESID 12 (T): CB 70.673 70.673 69.266 1.407 RESID 12 (T): H 8.466 8.466 8.307 0.159 RESID 13 (G): N 109.939 109.939 108.970 0.969 RESID 13 (G): C 170.461 170.461 172.518 -2.057 RESID 13 (G): CA 45.548 45.548 43.703 1.845 RESID 13 (G): H 8.542 8.542 7.488 1.054 RESID 14 (P): HA 4.384 4.384 4.344 0.040 RESID 14 (P): C 176.147 176.147 176.563 -0.416 RESID 14 (P): CA 64.374 64.374 64.707 -0.333 RESID 14 (P): CB 32.120 32.120 32.264 -0.144 RESID 15 (D): N 119.623 119.623 116.620 3.003 RESID 15 (D): HA 4.363 4.363 4.673 -0.310 RESID 15 (D): C 174.749 174.749 177.826 -3.077 RESID 15 (D): CA 56.448 56.448 56.450 -0.002 RESID 15 (D): CB 40.402 40.402 41.182 -0.780 RESID 15 (D): H 8.379 8.379 8.803 -0.424 RESID 16 (A): N 122.831 122.831 122.882 -0.051 RESID 16 (A): HA 3.837 3.837 4.079 -0.242 RESID 16 (A): C 176.763 176.763 178.929 -2.166 RESID 16 (A): CA 55.413 55.413 54.954 0.459 RESID 16 (A): CB 17.683 17.683 18.472 -0.789 RESID 16 (A): H 8.060 8.060 8.282 -0.222 RESID 17 (D): N 117.128 117.128 118.196 -1.068 RESID 17 (D): HA 4.351 4.351 4.323 0.028 RESID 17 (D): C 176.905 176.905 178.121 -1.216 RESID 17 (D): CA 57.341 57.341 57.999 -0.659 RESID 17 (D): CB 40.113 40.113 41.029 -0.916 RESID 17 (D): H 7.846 7.846 7.823 0.023 RESID 18 (R): N 121.742 121.742 118.835 2.907 RESID 18 (R): HA 3.730 3.730 4.123 -0.393 RESID 18 (R): C 176.550 176.550 178.465 -1.915 RESID 18 (R): CA 58.919 58.919 58.395 0.524 RESID 18 (R): CB 29.390 29.390 29.116 0.274 RESID 18 (R): H 7.680 7.680 8.314 -0.634 RESID 19 (A): N 122.839 122.839 122.984 -0.145 RESID 19 (A): HA 3.867 3.867 4.428 -0.561 RESID 19 (A): C 176.550 176.550 179.656 -3.106 RESID 19 (A): CA 54.996 54.996 54.909 0.087 RESID 19 (A): CB 17.551 17.551 18.497 -0.946 RESID 19 (A): H 8.000 8.000 7.988 0.012 RESID 20 (R): N 117.069 117.069 119.110 -2.041 RESID 20 (R): HA 3.607 3.607 4.057 -0.450 RESID 20 (R): C 175.176 175.176 178.165 -2.989 RESID 20 (R): CA 61.222 61.222 59.079 2.143 RESID 20 (R): CB 30.369 30.369 30.442 -0.073 RESID 20 (R): H 8.353 8.353 8.479 -0.126 RESID 21 (A): N 119.280 119.280 120.253 -0.973 RESID 21 (A): HA 4.037 4.037 4.205 -0.168 RESID 21 (A): C 177.900 177.900 178.346 -0.446 RESID 21 (A): CA 54.699 54.699 54.232 0.467 RESID 21 (A): CB 17.851 17.851 18.277 -0.426 RESID 21 (A): H 7.652 7.652 7.992 -0.340 RESID 22 (A): N 120.091 120.091 119.412 0.679 RESID 22 (A): HA 4.149 4.149 4.240 -0.091 RESID 22 (A): C 177.900 177.900 179.421 -1.521 RESID 22 (A): CA 54.336 54.336 53.959 0.377 RESID 22 (A): CB 19.402 19.402 18.943 0.459 RESID 22 (A): H 7.689 7.689 7.563 0.126 RESID 23 (A): N 119.943 119.943 122.590 -2.647 RESID 23 (A): HA 3.965 3.965 4.099 -0.134 RESID 23 (A): C 176.360 176.360 179.069 -2.709 RESID 23 (A): CA 55.272 55.272 54.667 0.605 RESID 23 (A): CB 19.360 19.360 17.983 1.377 RESID 23 (A): H 8.240 8.240 7.384 0.856 RESID 24 (V): N 112.340 112.340 116.658 -4.318 RESID 24 (V): HA 3.725 3.725 3.733 -0.008 RESID 24 (V): C 175.768 175.768 176.839 -1.071 RESID 24 (V): CA 65.052 65.052 64.147 0.905 RESID 24 (V): CB 31.375 31.375 31.736 -0.361 RESID 24 (V): H 7.868 7.868 7.726 0.142 RESID 25 (Q): N 119.112 119.112 118.589 0.523 RESID 25 (Q): HA 4.039 4.039 4.219 -0.180 RESID 25 (Q): C 174.607 174.607 177.234 -2.627 RESID 25 (Q): CA 58.030 58.030 57.758 0.272 RESID 25 (Q): CB 28.462 28.462 28.717 -0.255 RESID 25 (Q): H 7.323 7.323 7.584 -0.261 RESID 26 (A): N 118.209 118.209 121.036 -2.827 RESID 26 (A): HA 4.313 4.313 4.324 -0.011 RESID 26 (A): C 174.583 174.583 177.372 -2.789 RESID 26 (A): CA 52.677 52.677 53.202 -0.525 RESID 26 (A): CB 19.751 19.751 20.042 -0.291 RESID 26 (A): H 7.212 7.212 7.553 -0.341 RESID 27 (V): N 119.112 119.112 119.036 0.076 RESID 27 (V): HA 4.291 4.291 4.463 -0.172 RESID 27 (V): CA 58.752 58.752 57.838 0.914 RESID 27 (V): CB 32.840 32.840 35.043 -2.203 RESID 27 (V): H 7.312 7.312 7.523 -0.211 RESID 28 (P): HA 4.378 4.378 4.615 -0.237 RESID 28 (P): C 176.147 176.147 176.870 -0.723 RESID 28 (P): CA 64.090 64.090 62.579 1.511 RESID 28 (P): CB 31.579 31.579 30.924 0.655 RESID 29 (G): N 112.612 112.612 114.375 -1.763 RESID 29 (G): C 172.617 172.617 174.612 -1.995 RESID 29 (G): CA 45.210 45.210 45.164 0.046 RESID 29 (G): H 8.794 8.794 8.295 0.499 RESID 30 (G): N 107.549 107.549 107.505 0.044 RESID 30 (G): C 169.514 169.514 173.701 -4.187 RESID 30 (G): CA 44.877 44.877 43.730 1.147 RESID 30 (G): H 8.746 8.746 7.622 1.124 RESID 31 (T): N 114.195 114.195 118.561 -4.366 RESID 31 (T): HA 4.523 4.523 4.230 0.293 RESID 31 (T): C 171.267 171.267 173.695 -2.428 RESID 31 (T): CA 61.258 61.258 62.815 -1.557 RESID 31 (T): CB 70.713 70.713 68.956 1.757 RESID 31 (T): H 8.442 8.442 8.644 -0.202 RESID 32 (A): N 130.398 130.398 131.260 -0.862 RESID 32 (A): HA 4.605 4.605 4.739 -0.134 RESID 32 (A): C 173.991 173.991 176.886 -2.895 RESID 32 (A): CA 51.857 51.857 51.144 0.713 RESID 32 (A): CB 20.478 20.478 19.845 0.633 RESID 32 (A): H 9.130 9.130 8.247 0.883 RESID 33 (G): N 112.887 112.887 111.177 1.710 RESID 33 (G): C 170.295 170.295 173.407 -3.112 RESID 33 (G): CA 44.830 44.830 43.703 1.127 RESID 33 (G): H 8.774 8.774 7.855 0.919 RESID 34 (E): N 127.346 127.346 120.246 7.100 RESID 34 (E): HA 4.100 4.100 4.225 -0.125 RESID 34 (E): C 172.641 172.641 176.153 -3.512 RESID 34 (E): CA 57.894 57.894 56.565 1.329 RESID 34 (E): CB 30.452 30.452 28.813 1.639 RESID 34 (E): H 8.977 8.977 8.389 0.588 RESID 35 (V): N 122.148 122.148 120.132 2.016 RESID 35 (V): HA 4.863 4.863 4.367 0.496 RESID 35 (V): C 172.664 172.664 175.340 -2.676 RESID 35 (V): CA 60.295 60.295 60.080 0.215 RESID 35 (V): CB 34.166 34.166 33.020 1.146 RESID 35 (V): H 8.439 8.439 8.010 0.429 RESID 36 (E): N 127.230 127.230 122.792 4.438 RESID 36 (E): HA 5.007 5.007 4.655 0.352 RESID 36 (E): C 173.778 173.778 176.024 -2.246 RESID 36 (E): CA 54.084 54.084 54.733 -0.649 RESID 36 (E): CB 32.574 32.574 31.433 1.141 RESID 36 (E): H 9.528 9.528 8.598 0.930 RESID 37 (T): N 116.129 116.129 115.189 0.940 RESID 37 (T): HA 4.611 4.611 4.223 0.388 RESID 37 (T): C 171.835 171.835 174.901 -3.066 RESID 37 (T): CA 61.444 61.444 62.195 -0.751 RESID 37 (T): CB 69.710 69.710 69.261 0.449 RESID 37 (T): H 8.642 8.642 8.379 0.263 RESID 38 (E): N 123.135 123.135 126.416 -3.281 RESID 38 (E): HA 4.471 4.471 4.525 -0.054 RESID 38 (E): C 173.422 173.422 176.233 -2.811 RESID 38 (E): CA 55.160 55.160 55.504 -0.344 RESID 38 (E): CB 30.717 30.717 31.489 -0.772 RESID 38 (E): H 7.672 7.672 8.222 -0.550 RESID 39 (T): N 113.601 113.601 116.078 -2.477 RESID 39 (T): HA 4.414 4.414 4.397 0.017 RESID 39 (T): C 172.427 172.427 174.679 -2.252 RESID 39 (T): CA 61.259 61.259 61.947 -0.688 RESID 39 (T): CB 69.907 69.907 69.176 0.731 RESID 39 (T): H 8.282 8.282 8.573 -0.291 RESID 40 (G): N 111.108 111.108 114.422 -3.314 RESID 40 (G): C 171.456 171.456 172.899 -1.443 RESID 40 (G): CA 44.820 44.820 45.386 -0.566 RESID 40 (G): H 8.263 8.263 8.430 -0.167 RESID 41 (E): N 120.424 120.424 123.987 -3.563 RESID 41 (E): HA 4.244 4.244 4.088 0.156 RESID 41 (E): C 174.560 174.560 176.962 -2.402 RESID 41 (E): CA 56.391 56.391 57.699 -1.308 RESID 41 (E): CB 30.065 30.065 29.484 0.581 RESID 41 (E): H 8.408 8.408 8.593 -0.185 RESID 42 (G): N 110.637 110.637 113.245 -2.608 RESID 42 (G): C 171.101 171.101 173.316 -2.215 RESID 42 (G): CA 45.273 45.273 44.883 0.390 RESID 42 (G): H 8.342 8.342 8.449 -0.107 RESID 43 (A): N 122.114 122.114 122.297 -0.183 RESID 43 (A): HA 4.140 4.140 4.287 -0.147 RESID 43 (A): C 175.365 175.365 175.664 -0.299 RESID 43 (A): CA 52.690 52.690 53.165 -0.475 RESID 43 (A): CB 19.473 19.473 19.650 -0.177 RESID 43 (A): H 8.156 8.156 7.928 0.228 RESID 44 (A): N 120.032 120.032 122.711 -2.679 RESID 44 (A): HA 3.930 3.930 4.240 -0.310 RESID 44 (A): C 173.233 173.233 176.504 -3.271 RESID 44 (A): CA 52.735 52.735 52.683 0.052 RESID 44 (A): CB 18.757 18.757 19.191 -0.434 RESID 44 (A): H 7.816 7.816 7.969 -0.153 RESID 45 (A): N 124.258 124.258 126.559 -2.301 RESID 45 (A): HA 4.342 4.342 4.867 -0.525 RESID 45 (A): C 174.583 174.583 176.151 -1.568 RESID 45 (A): CA 52.358 52.358 51.742 0.616 RESID 45 (A): CB 21.297 21.297 22.161 -0.864 RESID 45 (A): H 8.841 8.841 8.438 0.403 RESID 46 (Y): N 114.162 114.162 118.496 -4.334 RESID 46 (Y): HA 5.486 5.486 4.633 0.853 RESID 46 (Y): C 172.048 172.048 173.892 -1.844 RESID 46 (Y): CA 55.954 55.954 57.415 -1.461 RESID 46 (Y): CB 43.586 43.586 42.028 1.558 RESID 46 (Y): H 7.997 7.997 8.338 -0.341 RESID 47 (G): N 110.989 110.989 110.464 0.525 RESID 47 (G): C 170.106 170.106 172.741 -2.635 RESID 47 (G): CA 44.471 44.471 44.325 0.145 RESID 47 (G): H 9.216 9.216 8.495 0.721 RESID 48 (V): N 123.795 123.795 127.124 -3.329 RESID 48 (V): HA 4.883 4.883 4.277 0.606 RESID 48 (V): C 172.072 172.072 175.295 -3.223 RESID 48 (V): CA 60.270 60.270 61.378 -1.108 RESID 48 (V): CB 35.361 35.361 32.680 2.681 RESID 48 (V): H 9.074 9.074 8.802 0.272 RESID 49 (L): N 130.018 130.018 127.616 2.402 RESID 49 (L): HA 4.737 4.737 4.808 -0.071 RESID 49 (L): C 173.802 173.802 175.833 -2.031 RESID 49 (L): CA 55.068 55.068 54.740 0.327 RESID 49 (L): CB 42.259 42.259 41.817 0.442 RESID 49 (L): H 8.421 8.421 8.546 -0.125 RESID 50 (V): N 128.320 128.320 125.081 3.239 RESID 50 (V): HA 4.685 4.685 4.434 0.251 RESID 50 (V): C 172.214 172.214 175.662 -3.448 RESID 50 (V): CA 61.084 61.084 60.807 0.277 RESID 50 (V): CB 34.404 34.404 32.507 1.897 RESID 50 (V): H 9.528 9.528 9.140 0.388 RESID 51 (T): N 122.714 122.714 125.866 -3.152 RESID 51 (T): HA 4.842 4.842 4.896 -0.054 RESID 51 (T): C 172.735 172.735 173.792 -1.057 RESID 51 (T): CA 61.959 61.959 62.246 -0.287 RESID 51 (T): CB 69.461 69.461 69.009 0.452 RESID 51 (T): H 8.743 8.743 8.877 -0.134 RESID 52 (R): N 127.522 127.522 128.134 -0.612 RESID 52 (R): HA 4.231 4.231 4.411 -0.180 RESID 52 (R): C 173.612 173.612 175.784 -2.172 RESID 52 (R): CA 56.270 56.270 54.793 1.477 RESID 52 (R): CB 29.884 29.884 29.982 -0.098 RESID 52 (R): H 9.404 9.404 8.582 0.822 RESID 53 (P): HA 4.350 4.350 4.316 0.034 RESID 53 (P): C 173.825 173.825 176.399 -2.574 RESID 53 (P): CA 65.415 65.415 64.649 0.766 RESID 53 (P): CB 31.579 31.579 31.194 0.385 RESID 54 (D): N 112.927 112.927 117.823 -4.896 RESID 54 (D): HA 4.486 4.486 4.531 -0.045 RESID 54 (D): C 174.583 174.583 177.289 -2.706 RESID 54 (D): CA 53.197 53.197 54.490 -1.293 RESID 54 (D): CB 39.746 39.746 40.688 -0.942 RESID 54 (D): H 7.299 7.299 8.058 -0.759 RESID 55 (G): N 108.870 108.870 109.236 -0.366 RESID 55 (G): C 172.427 172.427 173.602 -1.175 RESID 55 (G): CA 45.061 45.061 44.947 0.114 RESID 55 (G): H 8.380 8.380 8.252 0.128 RESID 56 (T): N 114.273 114.273 115.096 -0.823 RESID 56 (T): HA 4.361 4.361 4.688 -0.327 RESID 56 (T): C 171.077 171.077 172.980 -1.903 RESID 56 (T): CA 62.478 62.478 60.378 2.100 RESID 56 (T): CB 70.596 70.596 70.879 -0.283 RESID 56 (T): H 8.095 8.095 7.670 0.425 RESID 57 (R): N 120.054 120.054 128.974 -8.920 RESID 57 (R): HA 5.420 5.420 4.914 0.506 RESID 57 (R): C 173.612 173.612 174.216 -0.604 RESID 57 (R): CA 55.084 55.084 55.125 -0.041 RESID 57 (R): CB 33.795 33.795 32.011 1.784 RESID 57 (R): H 8.750 8.750 8.688 0.062 RESID 58 (V): N 121.327 121.327 126.348 -5.021 RESID 58 (V): HA 4.591 4.591 4.572 0.019 RESID 58 (V): C 170.461 170.461 173.188 -2.727 RESID 58 (V): CA 59.657 59.657 59.712 -0.055 RESID 58 (V): CB 35.926 35.926 35.825 0.101 RESID 58 (V): H 9.344 9.344 9.013 0.331 RESID 59 (E): N 125.850 125.850 127.530 -1.680 RESID 59 (E): HA 4.842 4.842 5.248 -0.406 RESID 59 (E): C 172.214 172.214 174.997 -2.783 RESID 59 (E): CA 54.804 54.804 53.684 1.120 RESID 59 (E): CB 30.176 30.176 32.063 -1.887 RESID 59 (E): H 9.145 9.145 8.991 0.154 RESID 60 (V): N 127.522 127.522 123.120 4.402 RESID 60 (V): HA 4.291 4.291 4.411 -0.120 RESID 60 (V): C 172.830 172.830 175.327 -2.497 RESID 60 (V): CA 61.313 61.313 61.372 -0.059 RESID 60 (V): CB 33.835 33.835 32.749 1.086 RESID 60 (V): H 9.122 9.122 8.918 0.204 RESID 61 (H): N 124.530 124.530 127.964 -3.434 RESID 61 (H): HA 5.717 5.717 5.074 0.643 RESID 61 (H): C 171.669 171.669 174.338 -2.669 RESID 61 (H): CA 55.041 55.041 56.045 -1.004 RESID 61 (H): CB 30.537 30.537 31.090 -0.553 RESID 61 (H): H 8.702 8.702 8.821 -0.119 RESID 62 (L): N 122.147 122.147 125.641 -3.494 RESID 62 (L): HA 5.711 5.711 5.429 0.282 RESID 62 (L): C 174.583 174.583 176.119 -1.536 RESID 62 (L): CA 52.629 52.629 52.815 -0.186 RESID 62 (L): CB 46.654 46.654 45.106 1.548 RESID 62 (L): H 9.374 9.374 9.212 0.162 RESID 63 (D): N 121.561 121.561 121.543 0.018 RESID 63 (D): HA 4.904 4.904 5.431 -0.527 RESID 63 (D): C 174.583 174.583 178.441 -3.858 RESID 63 (D): CA 52.596 52.596 52.931 -0.335 RESID 63 (D): CB 41.940 41.940 42.331 -0.391 RESID 63 (D): H 8.750 8.750 8.574 0.176 RESID 64 (R): N 114.335 114.335 118.689 -4.354 RESID 64 (R): HA 3.704 3.704 4.329 -0.625 RESID 64 (R): C 173.399 173.399 177.729 -4.330 RESID 64 (R): CA 58.043 58.043 58.872 -0.829 RESID 64 (R): CB 29.684 29.684 30.281 -0.597 RESID 64 (R): H 8.282 8.282 8.647 -0.365 RESID 65 (D): N 119.080 119.080 117.378 1.702 RESID 65 (D): HA 4.768 4.768 5.062 -0.294 RESID 65 (D): C 172.451 172.451 175.987 -3.536 RESID 65 (D): CA 54.750 54.750 54.847 -0.097 RESID 65 (D): CB 41.196 41.196 40.995 0.201 RESID 65 (D): H 7.968 7.968 8.493 -0.525 RESID 66 (F): N 112.809 112.809 116.706 -3.897 RESID 66 (F): HA 3.654 3.654 3.845 -0.191 RESID 66 (F): C 171.077 171.077 173.959 -2.882 RESID 66 (F): CA 60.490 60.490 59.403 1.087 RESID 66 (F): CB 34.613 34.613 37.205 -2.592 RESID 66 (F): H 7.959 7.959 7.839 0.120 RESID 67 (R): N 119.143 119.143 120.558 -1.415 RESID 67 (R): HA 4.433 4.433 4.475 -0.042 RESID 67 (R): C 174.583 174.583 175.669 -1.086 RESID 67 (R): CA 55.337 55.337 54.850 0.487 RESID 67 (R): CB 30.446 30.446 31.338 -0.892 RESID 67 (R): H 8.377 8.377 7.525 0.852 RESID 68 (V): N 123.146 123.146 127.325 -4.179 RESID 68 (V): HA 3.896 3.896 4.048 -0.152 RESID 68 (V): C 174.204 174.204 175.564 -1.360 RESID 68 (V): CA 63.963 63.963 63.518 0.445 RESID 68 (V): CB 31.977 31.977 31.749 0.228 RESID 68 (V): H 8.567 8.567 8.707 -0.140 RESID 69 (L): N 129.489 129.489 129.558 -0.069 RESID 69 (L): HA 4.423 4.423 4.338 0.085 RESID 69 (L): C 174.204 174.204 177.167 -2.963 RESID 69 (L): CA 55.394 55.394 56.271 -0.877 RESID 69 (L): CB 43.348 43.348 42.537 0.811 RESID 69 (L): H 9.209 9.209 9.320 -0.111 RESID 70 (D): N 115.427 115.427 115.010 0.417 RESID 70 (D): HA 4.741 4.741 4.862 -0.121 RESID 70 (D): C 171.883 171.883 174.108 -2.225 RESID 70 (D): CA 53.802 53.802 54.097 -0.295 RESID 70 (D): CB 42.525 42.525 44.190 -1.665 RESID 70 (D): H 7.819 7.819 7.711 0.108 RESID 71 (T): N 111.341 111.341 115.671 -4.330 RESID 71 (T): HA 4.976 4.976 4.946 0.030 RESID 71 (T): C 171.077 171.077 173.391 -2.314 RESID 71 (T): CA 60.439 60.439 62.031 -1.592 RESID 71 (T): CB 70.741 70.741 70.043 0.697 RESID 71 (T): H 8.211 8.211 8.370 -0.159 RESID 72 (E): N 122.766 122.766 125.849 -3.083 RESID 72 (E): HA 4.970 4.970 4.969 0.001 RESID 72 (E): C 170.674 170.674 173.851 -3.177 RESID 72 (E): CA 53.416 53.416 52.849 0.567 RESID 72 (E): CB 31.666 31.666 30.505 1.161 RESID 72 (E): H 8.742 8.742 8.593 0.149 RESID 73 (P): HA 4.511 4.511 4.355 0.156 RESID 73 (P): C 174.228 174.228 175.679 -1.451 RESID 73 (P): CA 63.523 63.523 63.276 0.247 RESID 73 (P): CB 32.110 32.110 31.613 0.497 RESID 74 (A): N 125.873 125.873 128.157 -2.284 RESID 74 (A): HA 4.516 4.516 4.507 0.009 RESID 74 (A): C 174.394 174.394 175.973 -1.579 RESID 74 (A): CA 51.563 51.563 50.700 0.863 RESID 74 (A): CB 19.854 19.854 20.209 -0.355 RESID 74 (A): H 8.222 8.222 8.136 0.086 RESID 75 (D): N 119.332 119.332 124.109 -4.777 RESID 75 (D): HA 4.653 4.653 4.621 0.032 RESID 75 (D): C 174.204 174.204 177.436 -3.232 RESID 75 (D): CA 54.499 54.499 53.587 0.912 RESID 75 (D): CB 41.711 41.711 43.017 -1.306 RESID 75 (D): H 8.279 8.279 8.222 0.057 RESID 76 (G): N 109.082 109.082 110.695 -1.613 RESID 76 (G): C 171.456 171.456 175.116 -3.660 RESID 76 (G): CA 45.365 45.365 46.217 -0.852 RESID 76 (G): H 8.347 8.347 8.618 -0.271 RESID 77 (D): N 120.352 120.352 121.090 -0.738 RESID 77 (D): HA 4.653 4.653 4.575 0.078 RESID 77 (D): C 174.560 174.560 178.359 -3.799 RESID 77 (D): CA 54.399 54.399 54.899 -0.500 RESID 77 (D): CB 41.596 41.596 41.410 0.186 RESID 77 (D): H 8.316 8.316 7.955 0.361 RESID 78 (G): N 109.638 109.638 110.086 -0.448 RESID 78 (G): C 172.427 172.427 175.242 -2.815 RESID 78 (G): CA 45.664 45.664 45.585 0.079 RESID 78 (G): H 8.473 8.473 8.847 -0.374 RESID 79 (G): N 108.935 108.935 110.611 -1.676 RESID 79 (G): C 171.646 171.646 174.079 -2.433 RESID 79 (G): CA 45.046 45.046 45.064 -0.018 RESID 79 (G): H 8.380 8.380 7.950 0.430 RESID 80 (L): N 121.761 121.761 123.510 -1.749 RESID 80 (L): HA 4.381 4.381 4.723 -0.342 RESID 80 (L): C 174.204 174.204 176.529 -2.325 RESID 80 (L): CA 55.185 55.185 54.339 0.846 RESID 80 (L): CB 42.549 42.549 42.893 -0.344 RESID 80 (L): H 8.127 8.127 8.435 -0.308 N HA C CA CB H RESID 3 (M): -2.518 -0.016 -2.838 0.744 0.037 -0.145 RESID 4 (A): -2.191 0.271 -0.931 0.701 2.045 0.298 RESID 5 (F): -0.949 -0.185 -1.786 0.271 -0.334 0.504 RESID 6 (D): 2.340 -0.485 -1.001 1.134 -1.193 0.008 RESID 7 (G): 2.839 ----- -1.122 0.488 ----- 0.045 RESID 8 (E): 1.013 -0.118 -2.489 1.514 -0.526 -0.781 RESID 9 (D): 3.023 0.007 -3.053 -1.135 0.195 -0.181 RESID 10 (E): -0.779 -0.022 -2.012 1.223 2.874 -0.254 RESID 11 (V): 5.648 0.148 -2.899 -0.993 1.926 0.584 RESID 12 (T): -4.156 0.092 -2.255 -0.510 1.407 0.159 RESID 13 (G): 0.969 ----- -2.057 1.845 ----- 1.054 RESID 14 (P): ----- 0.040 -0.416 -0.333 -0.144 ----- RESID 15 (D): 3.003 -0.310 -3.077 -0.002 -0.780 -0.424 RESID 16 (A): -0.051 -0.242 -2.166 0.459 -0.789 -0.222 RESID 17 (D): -1.068 0.028 -1.216 -0.659 -0.916 0.023 RESID 18 (R): 2.907 -0.393 -1.915 0.524 0.274 -0.634 RESID 19 (A): -0.145 -0.561 -3.106 0.087 -0.946 0.012 RESID 20 (R): -2.041 -0.450 -2.989 2.143 -0.073 -0.126 RESID 21 (A): -0.973 -0.168 -0.446 0.467 -0.426 -0.340 RESID 22 (A): 0.679 -0.091 -1.521 0.377 0.459 0.126 RESID 23 (A): -2.647 -0.134 -2.709 0.605 1.377 0.856 RESID 24 (V): -4.318 -0.008 -1.071 0.905 -0.361 0.142 RESID 25 (Q): 0.523 -0.180 -2.627 0.272 -0.255 -0.261 RESID 26 (A): -2.827 -0.011 -2.789 -0.525 -0.291 -0.341 RESID 27 (V): 0.076 -0.172 ----- 0.914 -2.203 -0.211 RESID 28 (P): ----- -0.237 -0.723 1.511 0.655 ----- RESID 29 (G): -1.763 ----- -1.995 0.046 ----- 0.499 RESID 30 (G): 0.044 ----- -4.187 1.147 ----- 1.124 RESID 31 (T): -4.366 0.293 -2.428 -1.557 1.757 -0.202 RESID 32 (A): -0.862 -0.134 -2.895 0.713 0.633 0.883 RESID 33 (G): 1.710 ----- -3.112 1.127 ----- 0.919 RESID 34 (E): 7.100 -0.125 -3.512 1.329 1.639 0.588 RESID 35 (V): 2.016 0.496 -2.676 0.215 1.146 0.429 RESID 36 (E): 4.438 0.352 -2.246 -0.649 1.141 0.930 RESID 37 (T): 0.940 0.388 -3.066 -0.751 0.449 0.263 RESID 38 (E): -3.281 -0.054 -2.811 -0.344 -0.772 -0.550 RESID 39 (T): -2.477 0.017 -2.252 -0.688 0.731 -0.291 RESID 40 (G): -3.314 ----- -1.443 -0.566 ----- -0.167 RESID 41 (E): -3.563 0.156 -2.402 -1.308 0.581 -0.185 RESID 42 (G): -2.608 ----- -2.215 0.390 ----- -0.107 RESID 43 (A): -0.183 -0.147 -0.299 -0.475 -0.177 0.228 RESID 44 (A): -2.679 -0.310 -3.271 0.052 -0.434 -0.153 RESID 45 (A): -2.301 -0.525 -1.568 0.616 -0.864 0.403 RESID 46 (Y): -4.334 0.853 -1.844 -1.461 1.558 -0.341 RESID 47 (G): 0.525 ----- -2.635 0.145 ----- 0.721 RESID 48 (V): -3.329 0.606 -3.223 -1.108 2.681 0.272 RESID 49 (L): 2.402 -0.071 -2.031 0.327 0.442 -0.125 RESID 50 (V): 3.239 0.251 -3.448 0.277 1.897 0.388 RESID 51 (T): -3.152 -0.054 -1.057 -0.287 0.452 -0.134 RESID 52 (R): -0.612 -0.180 -2.172 1.477 -0.098 0.822 RESID 53 (P): ----- 0.034 -2.574 0.766 0.385 ----- RESID 54 (D): -4.896 -0.045 -2.706 -1.293 -0.942 -0.759 RESID 55 (G): -0.366 ----- -1.175 0.114 ----- 0.128 RESID 56 (T): -0.823 -0.327 -1.903 2.100 -0.283 0.425 RESID 57 (R): -8.920 0.506 -0.604 -0.041 1.784 0.062 RESID 58 (V): -5.021 0.019 -2.727 -0.055 0.101 0.331 RESID 59 (E): -1.680 -0.406 -2.783 1.120 -1.887 0.154 RESID 60 (V): 4.402 -0.120 -2.497 -0.059 1.086 0.204 RESID 61 (H): -3.434 0.643 -2.669 -1.004 -0.553 -0.119 RESID 62 (L): -3.494 0.282 -1.536 -0.186 1.548 0.162 RESID 63 (D): 0.018 -0.527 -3.858 -0.335 -0.391 0.176 RESID 64 (R): -4.354 -0.625 -4.330 -0.829 -0.597 -0.365 RESID 65 (D): 1.702 -0.294 -3.536 -0.097 0.201 -0.525 RESID 66 (F): -3.897 -0.191 -2.882 1.087 -2.592 0.120 RESID 67 (R): -1.415 -0.042 -1.086 0.487 -0.892 0.852 RESID 68 (V): -4.179 -0.152 -1.360 0.445 0.228 -0.140 RESID 69 (L): -0.069 0.085 -2.963 -0.877 0.811 -0.111 RESID 70 (D): 0.417 -0.121 -2.225 -0.295 -1.665 0.108 RESID 71 (T): -4.330 0.030 -2.314 -1.592 0.697 -0.159 RESID 72 (E): -3.083 0.001 -3.177 0.567 1.161 0.149 RESID 73 (P): ----- 0.156 -1.451 0.247 0.497 ----- RESID 74 (A): -2.284 0.009 -1.579 0.863 -0.355 0.086 RESID 75 (D): -4.777 0.032 -3.232 0.912 -1.306 0.057 RESID 76 (G): -1.613 ----- -3.660 -0.852 ----- -0.271 RESID 77 (D): -0.738 0.078 -3.799 -0.500 0.186 0.361 RESID 78 (G): -0.448 ----- -2.815 0.079 ----- -0.374 RESID 79 (G): -1.676 ----- -2.433 -0.018 ----- 0.430 RESID 80 (L): -1.749 -0.342 -2.325 0.846 -0.344 -0.308 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 74 Average Difference: 1.010 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 91 Average Difference: 0.026 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 2.486 ppm Count: 77 Average Difference: 2.314 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 79 Average Difference: -0.161 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 67 Average Difference: -0.158 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 74 Average Difference: -0.092 +/- 0.430 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.734 -0.395 RESID 2 (A): CA 52.220 52.220 51.747 0.473 RESID 2 (A): CB 19.484 19.484 18.592 0.892 RESID 3 (M): N 119.476 119.476 121.967 -2.491 RESID 3 (M): HA 4.381 4.381 4.840 -0.459 RESID 3 (M): C 173.043 173.043 175.582 -2.539 RESID 3 (M): CA 55.337 55.337 54.446 0.891 RESID 3 (M): CB 33.034 33.034 32.916 0.118 RESID 3 (M): H 8.451 8.451 8.004 0.447 RESID 4 (A): N 125.085 125.085 126.952 -1.867 RESID 4 (A): HA 4.260 4.260 4.061 0.199 RESID 4 (A): C 174.773 174.773 175.208 -0.435 RESID 4 (A): CA 52.486 52.486 51.437 1.049 RESID 4 (A): CB 19.360 19.360 17.174 2.186 RESID 4 (A): H 8.261 8.261 8.253 0.008 RESID 5 (F): N 119.233 119.233 120.032 -0.799 RESID 5 (F): HA 4.585 4.585 4.496 0.089 RESID 5 (F): C 172.996 172.996 174.438 -1.442 RESID 5 (F): CA 57.578 57.578 57.397 0.181 RESID 5 (F): CB 39.352 39.352 39.617 -0.265 RESID 5 (F): H 8.251 8.251 7.513 0.738 RESID 6 (D): N 121.737 121.737 120.408 1.329 RESID 6 (D): HA 4.590 4.590 4.656 -0.066 RESID 6 (D): C 173.991 173.991 175.341 -1.350 RESID 6 (D): CA 54.284 54.284 54.328 -0.044 RESID 6 (D): CB 41.364 41.364 41.636 -0.272 RESID 6 (D): H 8.289 8.289 7.659 0.630 RESID 7 (G): N 109.196 109.196 111.154 -1.958 RESID 7 (G): C 171.859 171.859 174.156 -2.297 RESID 7 (G): CA 45.493 45.493 45.405 0.088 RESID 7 (G): H 8.061 8.061 9.167 -1.106 RESID 8 (E): N 120.473 120.473 119.115 1.358 RESID 8 (E): HA 4.308 4.308 4.611 -0.303 RESID 8 (E): C 173.802 173.802 174.802 -1.000 RESID 8 (E): CA 56.572 56.572 55.620 0.952 RESID 8 (E): CB 30.369 30.369 33.447 -3.078 RESID 8 (E): H 8.245 8.245 8.705 -0.460 RESID 9 (D): N 120.765 120.765 122.875 -2.110 RESID 9 (D): HA 4.648 4.648 4.457 0.191 RESID 9 (D): C 173.446 173.446 176.470 -3.024 RESID 9 (D): CA 54.351 54.351 55.136 -0.785 RESID 9 (D): CB 41.407 41.407 41.037 0.370 RESID 9 (D): H 8.404 8.404 8.916 -0.512 RESID 10 (E): N 120.972 120.972 117.223 3.749 RESID 10 (E): HA 4.363 4.363 4.181 0.182 RESID 10 (E): C 173.802 173.802 176.824 -3.022 RESID 10 (E): CA 56.459 56.459 56.776 -0.317 RESID 10 (E): CB 30.750 30.750 29.595 1.155 RESID 10 (E): H 8.184 8.184 8.307 -0.123 RESID 11 (V): N 123.292 123.292 117.279 6.013 RESID 11 (V): HA 4.252 4.252 4.264 -0.012 RESID 11 (V): C 173.612 173.612 176.385 -2.773 RESID 11 (V): CA 62.249 62.249 61.465 0.784 RESID 11 (V): CB 32.574 32.574 33.078 -0.504 RESID 11 (V): H 8.357 8.357 7.392 0.965 RESID 12 (T): N 118.143 118.143 112.046 6.097 RESID 12 (T): HA 4.502 4.502 4.409 0.093 RESID 12 (T): C 172.238 172.238 174.962 -2.724 RESID 12 (T): CA 61.121 61.121 62.049 -0.928 RESID 12 (T): CB 70.673 70.673 69.202 1.471 RESID 12 (T): H 8.466 8.466 8.278 0.188 RESID 13 (G): N 109.939 109.939 111.995 -2.056 RESID 13 (G): C 170.461 170.461 173.617 -3.156 RESID 13 (G): CA 45.548 45.548 43.036 2.512 RESID 13 (G): H 8.542 8.542 7.835 0.707 RESID 14 (P): HA 4.384 4.384 4.273 0.111 RESID 14 (P): C 176.147 176.147 177.690 -1.543 RESID 14 (P): CA 64.374 64.374 65.004 -0.630 RESID 14 (P): CB 32.120 32.120 32.163 -0.043 RESID 15 (D): N 119.623 119.623 117.241 2.382 RESID 15 (D): HA 4.363 4.363 4.595 -0.232 RESID 15 (D): C 174.749 174.749 177.900 -3.151 RESID 15 (D): CA 56.448 56.448 56.565 -0.117 RESID 15 (D): CB 40.402 40.402 39.421 0.981 RESID 15 (D): H 8.379 8.379 8.671 -0.292 RESID 16 (A): N 122.831 122.831 122.479 0.352 RESID 16 (A): HA 3.837 3.837 4.199 -0.362 RESID 16 (A): C 176.763 176.763 179.659 -2.896 RESID 16 (A): CA 55.413 55.413 55.026 0.387 RESID 16 (A): CB 17.683 17.683 18.560 -0.877 RESID 16 (A): H 8.060 8.060 8.178 -0.118 RESID 17 (D): N 117.128 117.128 118.819 -1.691 RESID 17 (D): HA 4.351 4.351 4.317 0.034 RESID 17 (D): C 176.905 176.905 178.565 -1.660 RESID 17 (D): CA 57.341 57.341 57.475 -0.134 RESID 17 (D): CB 40.113 40.113 40.965 -0.852 RESID 17 (D): H 7.846 7.846 8.346 -0.500 RESID 18 (R): N 121.742 121.742 118.652 3.090 RESID 18 (R): HA 3.730 3.730 3.865 -0.135 RESID 18 (R): C 176.550 176.550 178.838 -2.288 RESID 18 (R): CA 58.919 58.919 58.411 0.508 RESID 18 (R): CB 29.390 29.390 29.174 0.216 RESID 18 (R): H 7.680 7.680 7.687 -0.007 RESID 19 (A): N 122.839 122.839 121.134 1.705 RESID 19 (A): HA 3.867 3.867 4.475 -0.608 RESID 19 (A): C 176.550 176.550 179.713 -3.163 RESID 19 (A): CA 54.996 54.996 54.482 0.514 RESID 19 (A): CB 17.551 17.551 18.564 -1.013 RESID 19 (A): H 8.000 8.000 7.753 0.247 RESID 20 (R): N 117.069 117.069 120.306 -3.237 RESID 20 (R): HA 3.607 3.607 4.085 -0.478 RESID 20 (R): C 175.176 175.176 178.236 -3.060 RESID 20 (R): CA 61.222 61.222 59.199 2.023 RESID 20 (R): CB 30.369 30.369 30.380 -0.011 RESID 20 (R): H 8.353 8.353 8.319 0.034 RESID 21 (A): N 119.280 119.280 120.378 -1.098 RESID 21 (A): HA 4.037 4.037 4.079 -0.042 RESID 21 (A): C 177.900 177.900 178.609 -0.709 RESID 21 (A): CA 54.699 54.699 54.488 0.211 RESID 21 (A): CB 17.851 17.851 18.477 -0.626 RESID 21 (A): H 7.652 7.652 8.007 -0.355 RESID 22 (A): N 120.091 120.091 120.001 0.090 RESID 22 (A): HA 4.149 4.149 4.176 -0.027 RESID 22 (A): C 177.900 177.900 179.730 -1.830 RESID 22 (A): CA 54.336 54.336 54.081 0.255 RESID 22 (A): CB 19.402 19.402 18.798 0.604 RESID 22 (A): H 7.689 7.689 7.428 0.261 RESID 23 (A): N 119.943 119.943 122.100 -2.157 RESID 23 (A): HA 3.965 3.965 4.039 -0.074 RESID 23 (A): C 176.360 176.360 179.268 -2.908 RESID 23 (A): CA 55.272 55.272 54.948 0.324 RESID 23 (A): CB 19.360 19.360 18.103 1.257 RESID 23 (A): H 8.240 8.240 8.142 0.098 RESID 24 (V): N 112.340 112.340 117.036 -4.696 RESID 24 (V): HA 3.725 3.725 3.646 0.079 RESID 24 (V): C 175.768 175.768 177.472 -1.704 RESID 24 (V): CA 65.052 65.052 66.499 -1.447 RESID 24 (V): CB 31.375 31.375 31.595 -0.220 RESID 24 (V): H 7.868 7.868 7.638 0.230 RESID 25 (Q): N 119.112 119.112 116.532 2.580 RESID 25 (Q): HA 4.039 4.039 4.307 -0.268 RESID 25 (Q): C 174.607 174.607 176.839 -2.232 RESID 25 (Q): CA 58.030 58.030 56.927 1.103 RESID 25 (Q): CB 28.462 28.462 28.761 -0.299 RESID 25 (Q): H 7.323 7.323 7.690 -0.367 RESID 26 (A): N 118.209 118.209 121.776 -3.567 RESID 26 (A): HA 4.313 4.313 4.347 -0.034 RESID 26 (A): C 174.583 174.583 177.059 -2.476 RESID 26 (A): CA 52.677 52.677 53.052 -0.375 RESID 26 (A): CB 19.751 19.751 20.187 -0.436 RESID 26 (A): H 7.212 7.212 7.385 -0.173 RESID 27 (V): N 119.112 119.112 119.435 -0.323 RESID 27 (V): HA 4.291 4.291 4.605 -0.314 RESID 27 (V): CA 58.752 58.752 58.424 0.328 RESID 27 (V): CB 32.840 32.840 35.199 -2.359 RESID 27 (V): H 7.312 7.312 7.758 -0.446 RESID 28 (P): HA 4.378 4.378 4.561 -0.183 RESID 28 (P): C 176.147 176.147 176.859 -0.712 RESID 28 (P): CA 64.090 64.090 63.078 1.012 RESID 28 (P): CB 31.579 31.579 30.377 1.202 RESID 29 (G): N 112.612 112.612 113.822 -1.210 RESID 29 (G): C 172.617 172.617 174.720 -2.103 RESID 29 (G): CA 45.210 45.210 45.182 0.028 RESID 29 (G): H 8.794 8.794 8.107 0.687 RESID 30 (G): N 107.549 107.549 108.116 -0.567 RESID 30 (G): C 169.514 169.514 173.066 -3.552 RESID 30 (G): CA 44.877 44.877 43.986 0.891 RESID 30 (G): H 8.746 8.746 7.453 1.293 RESID 31 (T): N 114.195 114.195 114.597 -0.402 RESID 31 (T): HA 4.523 4.523 4.537 -0.014 RESID 31 (T): C 171.267 171.267 173.401 -2.134 RESID 31 (T): CA 61.258 61.258 60.686 0.572 RESID 31 (T): CB 70.713 70.713 69.999 0.714 RESID 31 (T): H 8.442 8.442 8.407 0.035 RESID 32 (A): N 130.398 130.398 130.558 -0.160 RESID 32 (A): HA 4.605 4.605 4.915 -0.310 RESID 32 (A): C 173.991 173.991 176.772 -2.781 RESID 32 (A): CA 51.857 51.857 50.644 1.213 RESID 32 (A): CB 20.478 20.478 20.458 0.020 RESID 32 (A): H 9.130 9.130 8.560 0.570 RESID 33 (G): N 112.887 112.887 111.780 1.107 RESID 33 (G): C 170.295 170.295 172.883 -2.588 RESID 33 (G): CA 44.830 44.830 43.963 0.867 RESID 33 (G): H 8.774 8.774 7.872 0.902 RESID 34 (E): N 127.346 127.346 119.166 8.180 RESID 34 (E): HA 4.100 4.100 4.208 -0.108 RESID 34 (E): C 172.641 172.641 175.500 -2.859 RESID 34 (E): CA 57.894 57.894 56.139 1.755 RESID 34 (E): CB 30.452 30.452 30.255 0.198 RESID 34 (E): H 8.977 8.977 8.299 0.678 RESID 35 (V): N 122.148 122.148 116.871 5.277 RESID 35 (V): HA 4.863 4.863 4.407 0.456 RESID 35 (V): C 172.664 172.664 174.988 -2.324 RESID 35 (V): CA 60.295 60.295 59.840 0.455 RESID 35 (V): CB 34.166 34.166 35.056 -0.890 RESID 35 (V): H 8.439 8.439 7.968 0.471 RESID 36 (E): N 127.230 127.230 120.334 6.896 RESID 36 (E): HA 5.007 5.007 5.208 -0.201 RESID 36 (E): C 173.778 173.778 176.626 -2.848 RESID 36 (E): CA 54.084 54.084 54.006 0.078 RESID 36 (E): CB 32.574 32.574 32.520 0.054 RESID 36 (E): H 9.528 9.528 8.479 1.049 RESID 37 (T): N 116.129 116.129 115.145 0.984 RESID 37 (T): HA 4.611 4.611 4.419 0.192 RESID 37 (T): C 171.835 171.835 175.202 -3.367 RESID 37 (T): CA 61.444 61.444 61.764 -0.320 RESID 37 (T): CB 69.710 69.710 69.148 0.562 RESID 37 (T): H 8.642 8.642 8.237 0.405 RESID 38 (E): N 123.135 123.135 127.234 -4.099 RESID 38 (E): HA 4.471 4.471 4.143 0.328 RESID 38 (E): C 173.422 173.422 175.608 -2.186 RESID 38 (E): CA 55.160 55.160 57.103 -1.943 RESID 38 (E): CB 30.717 30.717 30.475 0.242 RESID 38 (E): H 7.672 7.672 8.010 -0.338 RESID 39 (T): N 113.601 113.601 118.957 -5.356 RESID 39 (T): HA 4.414 4.414 4.536 -0.122 RESID 39 (T): C 172.427 172.427 174.430 -2.003 RESID 39 (T): CA 61.259 61.259 61.831 -0.573 RESID 39 (T): CB 69.907 69.907 69.483 0.424 RESID 39 (T): H 8.282 8.282 8.219 0.063 RESID 40 (G): N 111.108 111.108 113.684 -2.576 RESID 40 (G): C 171.456 171.456 172.592 -1.136 RESID 40 (G): CA 44.820 44.820 45.265 -0.445 RESID 40 (G): H 8.263 8.263 8.128 0.135 RESID 41 (E): N 120.424 120.424 121.699 -1.275 RESID 41 (E): HA 4.244 4.244 4.682 -0.438 RESID 41 (E): C 174.560 174.560 176.100 -1.540 RESID 41 (E): CA 56.391 56.391 56.096 0.295 RESID 41 (E): CB 30.065 30.065 30.121 -0.056 RESID 41 (E): H 8.408 8.408 8.573 -0.165 RESID 42 (G): N 110.637 110.637 110.458 0.179 RESID 42 (G): C 171.101 171.101 173.503 -2.402 RESID 42 (G): CA 45.273 45.273 44.899 0.374 RESID 42 (G): H 8.342 8.342 8.318 0.024 RESID 43 (A): N 122.114 122.114 121.563 0.551 RESID 43 (A): HA 4.140 4.140 4.518 -0.378 RESID 43 (A): C 175.365 175.365 176.890 -1.525 RESID 43 (A): CA 52.690 52.690 52.197 0.493 RESID 43 (A): CB 19.473 19.473 19.577 -0.104 RESID 43 (A): H 8.156 8.156 8.281 -0.125 RESID 44 (A): N 120.032 120.032 120.931 -0.899 RESID 44 (A): HA 3.930 3.930 4.786 -0.856 RESID 44 (A): C 173.233 173.233 176.709 -3.476 RESID 44 (A): CA 52.735 52.735 51.866 0.869 RESID 44 (A): CB 18.757 18.757 18.915 -0.158 RESID 44 (A): H 7.816 7.816 7.711 0.105 RESID 45 (A): N 124.258 124.258 125.836 -1.578 RESID 45 (A): HA 4.342 4.342 4.702 -0.360 RESID 45 (A): C 174.583 174.583 176.175 -1.592 RESID 45 (A): CA 52.358 52.358 51.408 0.950 RESID 45 (A): CB 21.297 21.297 21.549 -0.252 RESID 45 (A): H 8.841 8.841 8.194 0.647 RESID 46 (Y): N 114.162 114.162 117.920 -3.758 RESID 46 (Y): HA 5.486 5.486 4.658 0.828 RESID 46 (Y): C 172.048 172.048 174.222 -2.174 RESID 46 (Y): CA 55.954 55.954 57.136 -1.182 RESID 46 (Y): CB 43.586 43.586 41.918 1.668 RESID 46 (Y): H 7.997 7.997 7.535 0.462 RESID 47 (G): N 110.989 110.989 110.785 0.204 RESID 47 (G): C 170.106 170.106 173.060 -2.954 RESID 47 (G): CA 44.471 44.471 44.259 0.212 RESID 47 (G): H 9.216 9.216 8.439 0.777 RESID 48 (V): N 123.795 123.795 126.888 -3.093 RESID 48 (V): HA 4.883 4.883 4.396 0.487 RESID 48 (V): C 172.072 172.072 175.268 -3.196 RESID 48 (V): CA 60.270 60.270 60.990 -0.720 RESID 48 (V): CB 35.361 35.361 32.383 2.978 RESID 48 (V): H 9.074 9.074 8.856 0.218 RESID 49 (L): N 130.018 130.018 126.822 3.196 RESID 49 (L): HA 4.737 4.737 5.091 -0.354 RESID 49 (L): C 173.802 173.802 176.203 -2.401 RESID 49 (L): CA 55.068 55.068 54.015 1.053 RESID 49 (L): CB 42.259 42.259 41.478 0.781 RESID 49 (L): H 8.421 8.421 8.734 -0.313 RESID 50 (V): N 128.320 128.320 120.285 8.035 RESID 50 (V): HA 4.685 4.685 4.762 -0.077 RESID 50 (V): C 172.214 172.214 175.548 -3.334 RESID 50 (V): CA 61.084 61.084 59.670 1.414 RESID 50 (V): CB 34.404 34.404 32.373 2.031 RESID 50 (V): H 9.528 9.528 8.857 0.671 RESID 51 (T): N 122.714 122.714 124.279 -1.565 RESID 51 (T): HA 4.842 4.842 4.837 0.005 RESID 51 (T): C 172.735 172.735 174.247 -1.512 RESID 51 (T): CA 61.959 61.959 62.656 -0.697 RESID 51 (T): CB 69.461 69.461 69.756 -0.295 RESID 51 (T): H 8.743 8.743 8.333 0.410 RESID 52 (R): N 127.522 127.522 126.942 0.580 RESID 52 (R): HA 4.231 4.231 4.518 -0.287 RESID 52 (R): C 173.612 173.612 175.819 -2.207 RESID 52 (R): CA 56.270 56.270 54.487 1.783 RESID 52 (R): CB 29.884 29.884 29.477 0.407 RESID 52 (R): H 9.404 9.404 9.117 0.287 RESID 53 (P): HA 4.350 4.350 4.381 -0.031 RESID 53 (P): C 173.825 173.825 176.386 -2.561 RESID 53 (P): CA 65.415 65.415 65.005 0.410 RESID 53 (P): CB 31.579 31.579 31.383 0.197 RESID 54 (D): N 112.927 112.927 117.158 -4.231 RESID 54 (D): HA 4.486 4.486 4.568 -0.082 RESID 54 (D): C 174.583 174.583 177.330 -2.747 RESID 54 (D): CA 53.197 53.197 53.686 -0.489 RESID 54 (D): CB 39.746 39.746 41.002 -1.256 RESID 54 (D): H 7.299 7.299 7.901 -0.602 RESID 55 (G): N 108.870 108.870 106.850 2.020 RESID 55 (G): C 172.427 172.427 173.925 -1.498 RESID 55 (G): CA 45.061 45.061 44.920 0.141 RESID 55 (G): H 8.380 8.380 7.881 0.499 RESID 56 (T): N 114.273 114.273 116.298 -2.025 RESID 56 (T): HA 4.361 4.361 4.347 0.014 RESID 56 (T): C 171.077 171.077 172.913 -1.836 RESID 56 (T): CA 62.478 62.478 61.643 0.835 RESID 56 (T): CB 70.596 70.596 69.527 1.069 RESID 56 (T): H 8.095 8.095 7.731 0.364 RESID 57 (R): N 120.054 120.054 129.022 -8.968 RESID 57 (R): HA 5.420 5.420 4.556 0.864 RESID 57 (R): C 173.612 173.612 174.471 -0.859 RESID 57 (R): CA 55.084 55.084 55.260 -0.176 RESID 57 (R): CB 33.795 33.795 31.677 2.118 RESID 57 (R): H 8.750 8.750 8.698 0.052 RESID 58 (V): N 121.327 121.327 127.120 -5.793 RESID 58 (V): HA 4.591 4.591 4.291 0.300 RESID 58 (V): C 170.461 170.461 174.311 -3.850 RESID 58 (V): CA 59.657 59.657 61.361 -1.704 RESID 58 (V): CB 35.926 35.926 35.258 0.668 RESID 58 (V): H 9.344 9.344 8.327 1.017 RESID 59 (E): N 125.850 125.850 126.799 -0.949 RESID 59 (E): HA 4.842 4.842 5.081 -0.239 RESID 59 (E): C 172.214 172.214 175.677 -3.463 RESID 59 (E): CA 54.804 54.804 55.274 -0.470 RESID 59 (E): CB 30.176 30.176 31.042 -0.866 RESID 59 (E): H 9.145 9.145 8.961 0.184 RESID 60 (V): N 127.522 127.522 125.184 2.338 RESID 60 (V): HA 4.291 4.291 4.413 -0.122 RESID 60 (V): C 172.830 172.830 175.556 -2.726 RESID 60 (V): CA 61.313 61.313 60.965 0.348 RESID 60 (V): CB 33.835 33.835 31.407 2.428 RESID 60 (V): H 9.122 9.122 9.106 0.016 RESID 61 (H): N 124.530 124.530 127.871 -3.341 RESID 61 (H): HA 5.717 5.717 5.329 0.388 RESID 61 (H): C 171.669 171.669 174.387 -2.718 RESID 61 (H): CA 55.041 55.041 54.592 0.449 RESID 61 (H): CB 30.537 30.537 31.527 -0.990 RESID 61 (H): H 8.702 8.702 9.024 -0.322 RESID 62 (L): N 122.147 122.147 124.440 -2.293 RESID 62 (L): HA 5.711 5.711 5.221 0.490 RESID 62 (L): C 174.583 174.583 175.475 -0.892 RESID 62 (L): CA 52.629 52.629 52.710 -0.081 RESID 62 (L): CB 46.654 46.654 45.462 1.192 RESID 62 (L): H 9.374 9.374 9.069 0.305 RESID 63 (D): N 121.561 121.561 119.663 1.898 RESID 63 (D): HA 4.904 4.904 5.456 -0.552 RESID 63 (D): C 174.583 174.583 178.466 -3.883 RESID 63 (D): CA 52.596 52.596 52.385 0.211 RESID 63 (D): CB 41.940 41.940 43.416 -1.476 RESID 63 (D): H 8.750 8.750 8.637 0.113 RESID 64 (R): N 114.335 114.335 120.518 -6.183 RESID 64 (R): HA 3.704 3.704 4.348 -0.644 RESID 64 (R): C 173.399 173.399 177.642 -4.243 RESID 64 (R): CA 58.043 58.043 59.616 -1.573 RESID 64 (R): CB 29.684 29.684 30.366 -0.682 RESID 64 (R): H 8.282 8.282 8.919 -0.637 RESID 65 (D): N 119.080 119.080 117.386 1.694 RESID 65 (D): HA 4.768 4.768 4.973 -0.205 RESID 65 (D): C 172.451 172.451 175.642 -3.191 RESID 65 (D): CA 54.750 54.750 54.238 0.512 RESID 65 (D): CB 41.196 41.196 41.521 -0.325 RESID 65 (D): H 7.968 7.968 8.541 -0.573 RESID 66 (F): N 112.809 112.809 116.749 -3.940 RESID 66 (F): HA 3.654 3.654 4.018 -0.364 RESID 66 (F): C 171.077 171.077 174.007 -2.930 RESID 66 (F): CA 60.490 60.490 59.010 1.480 RESID 66 (F): CB 34.613 34.613 36.995 -2.382 RESID 66 (F): H 7.959 7.959 7.941 0.018 RESID 67 (R): N 119.143 119.143 120.000 -0.857 RESID 67 (R): HA 4.433 4.433 4.562 -0.129 RESID 67 (R): C 174.583 174.583 175.221 -0.638 RESID 67 (R): CA 55.337 55.337 54.611 0.726 RESID 67 (R): CB 30.446 30.446 32.340 -1.895 RESID 67 (R): H 8.377 8.377 7.746 0.631 RESID 68 (V): N 123.146 123.146 125.206 -2.060 RESID 68 (V): HA 3.896 3.896 3.965 -0.069 RESID 68 (V): C 174.204 174.204 175.646 -1.442 RESID 68 (V): CA 63.963 63.963 63.267 0.696 RESID 68 (V): CB 31.977 31.977 31.798 0.179 RESID 68 (V): H 8.567 8.567 8.644 -0.077 RESID 69 (L): N 129.489 129.489 130.172 -0.683 RESID 69 (L): HA 4.423 4.423 4.426 -0.003 RESID 69 (L): C 174.204 174.204 176.749 -2.545 RESID 69 (L): CA 55.394 55.394 56.143 -0.749 RESID 69 (L): CB 43.348 43.348 42.941 0.407 RESID 69 (L): H 9.209 9.209 9.158 0.051 RESID 70 (D): N 115.427 115.427 115.279 0.148 RESID 70 (D): HA 4.741 4.741 4.809 -0.068 RESID 70 (D): C 171.883 171.883 173.965 -2.082 RESID 70 (D): CA 53.802 53.802 54.051 -0.249 RESID 70 (D): CB 42.525 42.525 44.045 -1.520 RESID 70 (D): H 7.819 7.819 7.743 0.076 RESID 71 (T): N 111.341 111.341 117.278 -5.937 RESID 71 (T): HA 4.976 4.976 5.050 -0.074 RESID 71 (T): C 171.077 171.077 173.448 -2.371 RESID 71 (T): CA 60.439 60.439 61.631 -1.192 RESID 71 (T): CB 70.741 70.741 69.609 1.132 RESID 71 (T): H 8.211 8.211 8.315 -0.104 RESID 72 (E): N 122.766 122.766 125.139 -2.373 RESID 72 (E): HA 4.970 4.970 4.816 0.154 RESID 72 (E): C 170.674 170.674 174.096 -3.422 RESID 72 (E): CA 53.416 53.416 52.666 0.750 RESID 72 (E): CB 31.666 31.666 30.524 1.142 RESID 72 (E): H 8.742 8.742 8.964 -0.222 RESID 73 (P): HA 4.511 4.511 4.403 0.108 RESID 73 (P): C 174.228 174.228 175.912 -1.684 RESID 73 (P): CA 63.523 63.523 63.504 0.019 RESID 73 (P): CB 32.110 32.110 31.372 0.738 RESID 74 (A): N 125.873 125.873 127.691 -1.818 RESID 74 (A): HA 4.516 4.516 4.550 -0.034 RESID 74 (A): C 174.394 174.394 175.013 -0.619 RESID 74 (A): CA 51.563 51.563 50.931 0.632 RESID 74 (A): CB 19.854 19.854 22.697 -2.843 RESID 74 (A): H 8.222 8.222 8.202 0.020 RESID 75 (D): N 119.332 119.332 119.011 0.321 RESID 75 (D): HA 4.653 4.653 4.794 -0.141 RESID 75 (D): C 174.204 174.204 176.803 -2.599 RESID 75 (D): CA 54.499 54.499 53.344 1.155 RESID 75 (D): CB 41.711 41.711 42.883 -1.172 RESID 75 (D): H 8.279 8.279 8.602 -0.323 RESID 76 (G): N 109.082 109.082 112.067 -2.985 RESID 76 (G): C 171.456 171.456 173.856 -2.400 RESID 76 (G): CA 45.365 45.365 45.211 0.154 RESID 76 (G): H 8.347 8.347 8.723 -0.376 RESID 77 (D): N 120.352 120.352 122.066 -1.714 RESID 77 (D): HA 4.653 4.653 4.728 -0.075 RESID 77 (D): C 174.560 174.560 176.538 -1.978 RESID 77 (D): CA 54.399 54.399 54.195 0.204 RESID 77 (D): CB 41.596 41.596 42.294 -0.698 RESID 77 (D): H 8.316 8.316 8.259 0.057 RESID 78 (G): N 109.638 109.638 108.429 1.209 RESID 78 (G): C 172.427 172.427 173.522 -1.095 RESID 78 (G): CA 45.664 45.664 45.004 0.660 RESID 78 (G): H 8.473 8.473 8.759 -0.286 RESID 79 (G): N 108.935 108.935 110.483 -1.548 RESID 79 (G): C 171.646 171.646 174.557 -2.911 RESID 79 (G): CA 45.046 45.046 44.602 0.444 RESID 79 (G): H 8.380 8.380 8.328 0.052 RESID 80 (L): N 121.761 121.761 123.612 -1.851 RESID 80 (L): HA 4.381 4.381 4.663 -0.282 RESID 80 (L): C 174.204 174.204 176.546 -2.342 RESID 80 (L): CA 55.185 55.185 54.824 0.361 RESID 80 (L): CB 42.549 42.549 42.016 0.533 RESID 80 (L): H 8.127 8.127 8.460 -0.333 N HA C CA CB H RESID 3 (M): -2.491 -0.459 -2.539 0.891 0.118 0.447 RESID 4 (A): -1.867 0.199 -0.435 1.049 2.186 0.008 RESID 5 (F): -0.799 0.089 -1.442 0.181 -0.265 0.738 RESID 6 (D): 1.329 -0.066 -1.350 -0.044 -0.272 0.630 RESID 7 (G): -1.958 ----- -2.297 0.088 ----- -1.106 RESID 8 (E): 1.358 -0.303 -1.000 0.952 -3.078 -0.460 RESID 9 (D): -2.110 0.191 -3.024 -0.785 0.370 -0.512 RESID 10 (E): 3.749 0.182 -3.022 -0.317 1.155 -0.123 RESID 11 (V): 6.013 -0.012 -2.773 0.784 -0.504 0.965 RESID 12 (T): 6.097 0.093 -2.724 -0.928 1.471 0.188 RESID 13 (G): -2.056 ----- -3.156 2.512 ----- 0.707 RESID 14 (P): ----- 0.111 -1.543 -0.630 -0.043 ----- RESID 15 (D): 2.382 -0.232 -3.151 -0.117 0.981 -0.292 RESID 16 (A): 0.352 -0.362 -2.896 0.387 -0.877 -0.118 RESID 17 (D): -1.691 0.034 -1.660 -0.134 -0.852 -0.500 RESID 18 (R): 3.090 -0.135 -2.288 0.508 0.216 -0.007 RESID 19 (A): 1.705 -0.608 -3.163 0.514 -1.013 0.247 RESID 20 (R): -3.237 -0.478 -3.060 2.023 -0.011 0.034 RESID 21 (A): -1.098 -0.042 -0.709 0.211 -0.626 -0.355 RESID 22 (A): 0.090 -0.027 -1.830 0.255 0.604 0.261 RESID 23 (A): -2.157 -0.074 -2.908 0.324 1.257 0.098 RESID 24 (V): -4.696 0.079 -1.704 -1.447 -0.220 0.230 RESID 25 (Q): 2.580 -0.268 -2.232 1.103 -0.299 -0.367 RESID 26 (A): -3.567 -0.034 -2.476 -0.375 -0.436 -0.173 RESID 27 (V): -0.323 -0.314 ----- 0.328 -2.359 -0.446 RESID 28 (P): ----- -0.183 -0.712 1.012 1.202 ----- RESID 29 (G): -1.210 ----- -2.103 0.028 ----- 0.687 RESID 30 (G): -0.567 ----- -3.552 0.891 ----- 1.293 RESID 31 (T): -0.402 -0.014 -2.134 0.572 0.714 0.035 RESID 32 (A): -0.160 -0.310 -2.781 1.213 0.020 0.570 RESID 33 (G): 1.107 ----- -2.588 0.867 ----- 0.902 RESID 34 (E): 8.180 -0.108 -2.859 1.755 0.198 0.678 RESID 35 (V): 5.277 0.456 -2.324 0.455 -0.890 0.471 RESID 36 (E): 6.896 -0.201 -2.848 0.078 0.054 1.049 RESID 37 (T): 0.984 0.192 -3.367 -0.320 0.562 0.405 RESID 38 (E): -4.099 0.328 -2.186 -1.943 0.242 -0.338 RESID 39 (T): -5.356 -0.122 -2.003 -0.573 0.424 0.063 RESID 40 (G): -2.576 ----- -1.136 -0.445 ----- 0.135 RESID 41 (E): -1.275 -0.438 -1.540 0.295 -0.056 -0.165 RESID 42 (G): 0.179 ----- -2.402 0.374 ----- 0.024 RESID 43 (A): 0.551 -0.378 -1.525 0.493 -0.104 -0.125 RESID 44 (A): -0.899 -0.856 -3.476 0.869 -0.158 0.105 RESID 45 (A): -1.578 -0.360 -1.592 0.950 -0.252 0.647 RESID 46 (Y): -3.758 0.828 -2.174 -1.182 1.668 0.462 RESID 47 (G): 0.204 ----- -2.954 0.212 ----- 0.777 RESID 48 (V): -3.093 0.487 -3.196 -0.720 2.978 0.218 RESID 49 (L): 3.196 -0.354 -2.401 1.053 0.781 -0.313 RESID 50 (V): 8.035 -0.077 -3.334 1.414 2.031 0.671 RESID 51 (T): -1.565 0.005 -1.512 -0.697 -0.295 0.410 RESID 52 (R): 0.580 -0.287 -2.207 1.783 0.407 0.287 RESID 53 (P): ----- -0.031 -2.561 0.410 0.197 ----- RESID 54 (D): -4.231 -0.082 -2.747 -0.489 -1.256 -0.602 RESID 55 (G): 2.020 ----- -1.498 0.141 ----- 0.499 RESID 56 (T): -2.025 0.014 -1.836 0.835 1.069 0.364 RESID 57 (R): -8.968 0.864 -0.859 -0.176 2.118 0.052 RESID 58 (V): -5.793 0.300 -3.850 -1.704 0.668 1.017 RESID 59 (E): -0.949 -0.239 -3.463 -0.470 -0.866 0.184 RESID 60 (V): 2.338 -0.122 -2.726 0.348 2.428 0.016 RESID 61 (H): -3.341 0.388 -2.718 0.449 -0.990 -0.322 RESID 62 (L): -2.293 0.490 -0.892 -0.081 1.192 0.305 RESID 63 (D): 1.898 -0.552 -3.883 0.211 -1.476 0.113 RESID 64 (R): -6.183 -0.644 -4.243 -1.573 -0.682 -0.637 RESID 65 (D): 1.694 -0.205 -3.191 0.512 -0.325 -0.573 RESID 66 (F): -3.940 -0.364 -2.930 1.480 -2.382 0.018 RESID 67 (R): -0.857 -0.129 -0.638 0.726 -1.895 0.631 RESID 68 (V): -2.060 -0.069 -1.442 0.696 0.179 -0.077 RESID 69 (L): -0.683 -0.003 -2.545 -0.749 0.407 0.051 RESID 70 (D): 0.148 -0.068 -2.082 -0.249 -1.520 0.076 RESID 71 (T): -5.937 -0.074 -2.371 -1.192 1.132 -0.104 RESID 72 (E): -2.373 0.154 -3.422 0.750 1.142 -0.222 RESID 73 (P): ----- 0.108 -1.684 0.019 0.738 ----- RESID 74 (A): -1.818 -0.034 -0.619 0.632 -2.843 0.020 RESID 75 (D): 0.321 -0.141 -2.599 1.155 -1.172 -0.323 RESID 76 (G): -2.985 ----- -2.400 0.154 ----- -0.376 RESID 77 (D): -1.714 -0.075 -1.978 0.204 -0.698 0.057 RESID 78 (G): 1.209 ----- -1.095 0.660 ----- -0.286 RESID 79 (G): -1.548 ----- -2.911 0.444 ----- 0.052 RESID 80 (L): -1.851 -0.282 -2.342 0.361 0.533 -0.333 DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 74 Average Difference: 0.548 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 91 Average Difference: 0.083 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 2.463 ppm Count: 77 Average Difference: 2.309 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 79 Average Difference: -0.250 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 67 Average Difference: -0.054 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 74 Average Difference: -0.117 +/- 0.461 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.690 -0.351 RESID 2 (A): CA 52.220 52.220 52.476 -0.256 RESID 2 (A): CB 19.484 19.484 20.371 -0.887 RESID 3 (M): N 119.476 119.476 121.834 -2.358 RESID 3 (M): HA 4.381 4.381 4.521 -0.140 RESID 3 (M): C 173.043 173.043 176.495 -3.452 RESID 3 (M): CA 55.337 55.337 54.536 0.801 RESID 3 (M): CB 33.034 33.034 34.241 -1.207 RESID 3 (M): H 8.451 8.451 8.383 0.068 RESID 4 (A): N 125.085 125.085 125.957 -0.872 RESID 4 (A): HA 4.260 4.260 3.926 0.334 RESID 4 (A): C 174.773 174.773 175.085 -0.312 RESID 4 (A): CA 52.486 52.486 51.540 0.946 RESID 4 (A): CB 19.360 19.360 16.439 2.921 RESID 4 (A): H 8.261 8.261 8.038 0.223 RESID 5 (F): N 119.233 119.233 122.118 -2.885 RESID 5 (F): HA 4.585 4.585 4.530 0.055 RESID 5 (F): C 172.996 172.996 174.968 -1.972 RESID 5 (F): CA 57.578 57.578 57.030 0.548 RESID 5 (F): CB 39.352 39.352 40.825 -1.473 RESID 5 (F): H 8.251 8.251 7.719 0.532 RESID 6 (D): N 121.737 121.737 123.993 -2.256 RESID 6 (D): HA 4.590 4.590 4.379 0.211 RESID 6 (D): C 173.991 173.991 174.912 -0.921 RESID 6 (D): CA 54.284 54.284 54.732 -0.448 RESID 6 (D): CB 41.364 41.364 41.157 0.207 RESID 6 (D): H 8.289 8.289 8.691 -0.402 RESID 7 (G): N 109.196 109.196 113.332 -4.136 RESID 7 (G): C 171.859 171.859 173.913 -2.054 RESID 7 (G): CA 45.493 45.493 45.380 0.113 RESID 7 (G): H 8.061 8.061 8.712 -0.651 RESID 8 (E): N 120.473 120.473 121.703 -1.230 RESID 8 (E): HA 4.308 4.308 4.471 -0.163 RESID 8 (E): C 173.802 173.802 176.838 -3.036 RESID 8 (E): CA 56.572 56.572 55.795 0.777 RESID 8 (E): CB 30.369 30.369 31.245 -0.876 RESID 8 (E): H 8.245 8.245 8.266 -0.021 RESID 9 (D): N 120.765 120.765 121.563 -0.798 RESID 9 (D): HA 4.648 4.648 4.525 0.123 RESID 9 (D): C 173.446 173.446 175.662 -2.216 RESID 9 (D): CA 54.351 54.351 54.936 -0.585 RESID 9 (D): CB 41.407 41.407 41.235 0.172 RESID 9 (D): H 8.404 8.404 8.638 -0.234 RESID 10 (E): N 120.972 120.972 120.071 0.901 RESID 10 (E): HA 4.363 4.363 4.378 -0.015 RESID 10 (E): C 173.802 173.802 175.607 -1.805 RESID 10 (E): CA 56.459 56.459 55.727 0.732 RESID 10 (E): CB 30.750 30.750 28.403 2.347 RESID 10 (E): H 8.184 8.184 8.305 -0.121 RESID 11 (V): N 123.292 123.292 126.466 -3.174 RESID 11 (V): HA 4.252 4.252 4.115 0.137 RESID 11 (V): C 173.612 173.612 176.738 -3.126 RESID 11 (V): CA 62.249 62.249 62.709 -0.460 RESID 11 (V): CB 32.574 32.574 30.642 1.932 RESID 11 (V): H 8.357 8.357 8.138 0.219 RESID 12 (T): N 118.143 118.143 118.864 -0.721 RESID 12 (T): HA 4.502 4.502 4.396 0.106 RESID 12 (T): C 172.238 172.238 174.472 -2.234 RESID 12 (T): CA 61.121 61.121 61.161 -0.040 RESID 12 (T): CB 70.673 70.673 69.400 1.273 RESID 12 (T): H 8.466 8.466 8.189 0.277 RESID 13 (G): N 109.939 109.939 109.603 0.336 RESID 13 (G): C 170.461 170.461 172.693 -2.232 RESID 13 (G): CA 45.548 45.548 44.839 0.709 RESID 13 (G): H 8.542 8.542 7.271 1.271 RESID 14 (P): HA 4.384 4.384 4.354 0.030 RESID 14 (P): C 176.147 176.147 176.941 -0.794 RESID 14 (P): CA 64.374 64.374 65.074 -0.700 RESID 14 (P): CB 32.120 32.120 32.346 -0.226 RESID 15 (D): N 119.623 119.623 117.581 2.042 RESID 15 (D): HA 4.363 4.363 4.606 -0.243 RESID 15 (D): C 174.749 174.749 177.942 -3.193 RESID 15 (D): CA 56.448 56.448 55.668 0.780 RESID 15 (D): CB 40.402 40.402 39.730 0.672 RESID 15 (D): H 8.379 8.379 8.784 -0.405 RESID 16 (A): N 122.831 122.831 124.133 -1.302 RESID 16 (A): HA 3.837 3.837 4.124 -0.287 RESID 16 (A): C 176.763 176.763 179.143 -2.380 RESID 16 (A): CA 55.413 55.413 55.231 0.182 RESID 16 (A): CB 17.683 17.683 18.351 -0.668 RESID 16 (A): H 8.060 8.060 8.443 -0.383 RESID 17 (D): N 117.128 117.128 117.463 -0.335 RESID 17 (D): HA 4.351 4.351 4.338 0.013 RESID 17 (D): C 176.905 176.905 178.365 -1.460 RESID 17 (D): CA 57.341 57.341 57.387 -0.046 RESID 17 (D): CB 40.113 40.113 41.034 -0.921 RESID 17 (D): H 7.846 7.846 7.786 0.060 RESID 18 (R): N 121.742 121.742 119.390 2.352 RESID 18 (R): HA 3.730 3.730 3.998 -0.268 RESID 18 (R): C 176.550 176.550 178.577 -2.027 RESID 18 (R): CA 58.919 58.919 58.620 0.299 RESID 18 (R): CB 29.390 29.390 30.016 -0.626 RESID 18 (R): H 7.680 7.680 7.972 -0.292 RESID 19 (A): N 122.839 122.839 121.854 0.985 RESID 19 (A): HA 3.867 3.867 4.270 -0.403 RESID 19 (A): C 176.550 176.550 179.160 -2.610 RESID 19 (A): CA 54.996 54.996 55.063 -0.068 RESID 19 (A): CB 17.551 17.551 18.285 -0.734 RESID 19 (A): H 8.000 8.000 8.782 -0.782 RESID 20 (R): N 117.069 117.069 120.110 -3.041 RESID 20 (R): HA 3.607 3.607 4.016 -0.409 RESID 20 (R): C 175.176 175.176 178.175 -2.999 RESID 20 (R): CA 61.222 61.222 59.311 1.911 RESID 20 (R): CB 30.369 30.369 30.261 0.108 RESID 20 (R): H 8.353 8.353 7.711 0.642 RESID 21 (A): N 119.280 119.280 119.393 -0.113 RESID 21 (A): HA 4.037 4.037 4.134 -0.097 RESID 21 (A): C 177.900 177.900 178.180 -0.280 RESID 21 (A): CA 54.699 54.699 54.001 0.698 RESID 21 (A): CB 17.851 17.851 18.520 -0.669 RESID 21 (A): H 7.652 7.652 8.080 -0.428 RESID 22 (A): N 120.091 120.091 120.126 -0.035 RESID 22 (A): HA 4.149 4.149 4.255 -0.106 RESID 22 (A): C 177.900 177.900 179.542 -1.642 RESID 22 (A): CA 54.336 54.336 53.832 0.504 RESID 22 (A): CB 19.402 19.402 19.181 0.221 RESID 22 (A): H 7.689 7.689 7.422 0.267 RESID 23 (A): N 119.943 119.943 121.987 -2.044 RESID 23 (A): HA 3.965 3.965 4.187 -0.222 RESID 23 (A): C 176.360 176.360 179.675 -3.315 RESID 23 (A): CA 55.272 55.272 54.545 0.727 RESID 23 (A): CB 19.360 19.360 18.258 1.102 RESID 23 (A): H 8.240 8.240 8.145 0.095 RESID 24 (V): N 112.340 112.340 118.606 -6.266 RESID 24 (V): HA 3.725 3.725 3.752 -0.027 RESID 24 (V): C 175.768 175.768 176.555 -0.787 RESID 24 (V): CA 65.052 65.052 64.749 0.303 RESID 24 (V): CB 31.375 31.375 31.518 -0.143 RESID 24 (V): H 7.868 7.868 7.493 0.375 RESID 25 (Q): N 119.112 119.112 117.728 1.384 RESID 25 (Q): HA 4.039 4.039 4.217 -0.178 RESID 25 (Q): C 174.607 174.607 177.257 -2.650 RESID 25 (Q): CA 58.030 58.030 57.596 0.434 RESID 25 (Q): CB 28.462 28.462 28.646 -0.184 RESID 25 (Q): H 7.323 7.323 7.543 -0.220 RESID 26 (A): N 118.209 118.209 120.557 -2.348 RESID 26 (A): HA 4.313 4.313 4.477 -0.164 RESID 26 (A): C 174.583 174.583 176.594 -2.011 RESID 26 (A): CA 52.677 52.677 52.405 0.272 RESID 26 (A): CB 19.751 19.751 20.403 -0.652 RESID 26 (A): H 7.212 7.212 7.713 -0.501 RESID 27 (V): N 119.112 119.112 119.800 -0.688 RESID 27 (V): HA 4.291 4.291 4.537 -0.246 RESID 27 (V): CA 58.752 58.752 57.825 0.927 RESID 27 (V): CB 32.840 32.840 34.642 -1.802 RESID 27 (V): H 7.312 7.312 7.130 0.182 RESID 28 (P): HA 4.378 4.378 4.578 -0.200 RESID 28 (P): C 176.147 176.147 176.947 -0.800 RESID 28 (P): CA 64.090 64.090 63.032 1.058 RESID 28 (P): CB 31.579 31.579 30.694 0.885 RESID 29 (G): N 112.612 112.612 114.693 -2.081 RESID 29 (G): C 172.617 172.617 174.230 -1.613 RESID 29 (G): CA 45.210 45.210 45.428 -0.218 RESID 29 (G): H 8.794 8.794 8.257 0.537 RESID 30 (G): N 107.549 107.549 106.430 1.119 RESID 30 (G): C 169.514 169.514 173.868 -4.354 RESID 30 (G): CA 44.877 44.877 43.724 1.153 RESID 30 (G): H 8.746 8.746 7.444 1.302 RESID 31 (T): N 114.195 114.195 117.927 -3.732 RESID 31 (T): HA 4.523 4.523 4.396 0.127 RESID 31 (T): C 171.267 171.267 173.486 -2.219 RESID 31 (T): CA 61.258 61.258 62.163 -0.905 RESID 31 (T): CB 70.713 70.713 69.440 1.273 RESID 31 (T): H 8.442 8.442 8.418 0.024 RESID 32 (A): N 130.398 130.398 131.443 -1.045 RESID 32 (A): HA 4.605 4.605 4.922 -0.317 RESID 32 (A): C 173.991 173.991 176.503 -2.512 RESID 32 (A): CA 51.857 51.857 50.729 1.128 RESID 32 (A): CB 20.478 20.478 20.020 0.458 RESID 32 (A): H 9.130 9.130 8.769 0.361 RESID 33 (G): N 112.887 112.887 111.479 1.408 RESID 33 (G): C 170.295 170.295 172.800 -2.505 RESID 33 (G): CA 44.830 44.830 43.793 1.037 RESID 33 (G): H 8.774 8.774 7.784 0.990 RESID 34 (E): N 127.346 127.346 119.979 7.367 RESID 34 (E): HA 4.100 4.100 4.195 -0.095 RESID 34 (E): C 172.641 172.641 175.899 -3.258 RESID 34 (E): CA 57.894 57.894 56.240 1.654 RESID 34 (E): CB 30.452 30.452 29.860 0.592 RESID 34 (E): H 8.977 8.977 8.345 0.632 RESID 35 (V): N 122.148 122.148 116.824 5.324 RESID 35 (V): HA 4.863 4.863 4.594 0.269 RESID 35 (V): C 172.664 172.664 174.885 -2.221 RESID 35 (V): CA 60.295 60.295 59.447 0.848 RESID 35 (V): CB 34.166 34.166 34.790 -0.624 RESID 35 (V): H 8.439 8.439 8.029 0.410 RESID 36 (E): N 127.230 127.230 121.814 5.416 RESID 36 (E): HA 5.007 5.007 4.672 0.335 RESID 36 (E): C 173.778 173.778 176.182 -2.404 RESID 36 (E): CA 54.084 54.084 54.461 -0.377 RESID 36 (E): CB 32.574 32.574 31.453 1.121 RESID 36 (E): H 9.528 9.528 8.663 0.865 RESID 37 (T): N 116.129 116.129 117.081 -0.952 RESID 37 (T): HA 4.611 4.611 4.289 0.322 RESID 37 (T): C 171.835 171.835 174.901 -3.066 RESID 37 (T): CA 61.444 61.444 62.908 -1.464 RESID 37 (T): CB 69.710 69.710 68.985 0.725 RESID 37 (T): H 8.642 8.642 8.481 0.161 RESID 38 (E): N 123.135 123.135 127.039 -3.904 RESID 38 (E): HA 4.471 4.471 4.170 0.301 RESID 38 (E): C 173.422 173.422 176.358 -2.936 RESID 38 (E): CA 55.160 55.160 56.623 -1.463 RESID 38 (E): CB 30.717 30.717 29.944 0.773 RESID 38 (E): H 7.672 7.672 8.265 -0.593 RESID 39 (T): N 113.601 113.601 117.882 -4.281 RESID 39 (T): HA 4.414 4.414 4.243 0.171 RESID 39 (T): C 172.427 172.427 174.437 -2.010 RESID 39 (T): CA 61.259 61.259 63.144 -1.885 RESID 39 (T): CB 69.907 69.907 69.052 0.855 RESID 39 (T): H 8.282 8.282 8.426 -0.144 RESID 40 (G): N 111.108 111.108 114.389 -3.281 RESID 40 (G): C 171.456 171.456 172.611 -1.155 RESID 40 (G): CA 44.820 44.820 45.300 -0.480 RESID 40 (G): H 8.263 8.263 8.352 -0.089 RESID 41 (E): N 120.424 120.424 120.894 -0.470 RESID 41 (E): HA 4.244 4.244 4.546 -0.302 RESID 41 (E): C 174.560 174.560 176.115 -1.555 RESID 41 (E): CA 56.391 56.391 55.897 0.494 RESID 41 (E): CB 30.065 30.065 31.902 -1.837 RESID 41 (E): H 8.408 8.408 8.811 -0.403 RESID 42 (G): N 110.637 110.637 113.030 -2.393 RESID 42 (G): C 171.101 171.101 173.498 -2.397 RESID 42 (G): CA 45.273 45.273 44.773 0.500 RESID 42 (G): H 8.342 8.342 8.288 0.054 RESID 43 (A): N 122.114 122.114 125.454 -3.340 RESID 43 (A): HA 4.140 4.140 4.360 -0.220 RESID 43 (A): C 175.365 175.365 177.182 -1.817 RESID 43 (A): CA 52.690 52.690 52.669 0.021 RESID 43 (A): CB 19.473 19.473 19.666 -0.193 RESID 43 (A): H 8.156 8.156 8.481 -0.325 RESID 44 (A): N 120.032 120.032 119.919 0.113 RESID 44 (A): HA 3.930 3.930 4.138 -0.208 RESID 44 (A): C 173.233 173.233 176.365 -3.132 RESID 44 (A): CA 52.735 52.735 52.127 0.608 RESID 44 (A): CB 18.757 18.757 17.920 0.837 RESID 44 (A): H 7.816 7.816 7.851 -0.035 RESID 45 (A): N 124.258 124.258 127.085 -2.827 RESID 45 (A): HA 4.342 4.342 4.392 -0.050 RESID 45 (A): C 174.583 174.583 175.994 -1.411 RESID 45 (A): CA 52.358 52.358 51.591 0.767 RESID 45 (A): CB 21.297 21.297 21.355 -0.058 RESID 45 (A): H 8.841 8.841 7.898 0.943 RESID 46 (Y): N 114.162 114.162 117.290 -3.128 RESID 46 (Y): HA 5.486 5.486 4.610 0.876 RESID 46 (Y): C 172.048 172.048 174.369 -2.321 RESID 46 (Y): CA 55.954 55.954 56.822 -0.868 RESID 46 (Y): CB 43.586 43.586 40.797 2.789 RESID 46 (Y): H 7.997 7.997 7.957 0.040 RESID 47 (G): N 110.989 110.989 110.646 0.343 RESID 47 (G): C 170.106 170.106 173.095 -2.989 RESID 47 (G): CA 44.471 44.471 44.539 -0.068 RESID 47 (G): H 9.216 9.216 8.563 0.653 RESID 48 (V): N 123.795 123.795 125.550 -1.755 RESID 48 (V): HA 4.883 4.883 4.478 0.405 RESID 48 (V): C 172.072 172.072 174.952 -2.880 RESID 48 (V): CA 60.270 60.270 60.857 -0.587 RESID 48 (V): CB 35.361 35.361 34.599 0.762 RESID 48 (V): H 9.074 9.074 9.018 0.056 RESID 49 (L): N 130.018 130.018 124.444 5.574 RESID 49 (L): HA 4.737 4.737 5.526 -0.789 RESID 49 (L): C 173.802 173.802 175.946 -2.144 RESID 49 (L): CA 55.068 55.068 53.562 1.506 RESID 49 (L): CB 42.259 42.259 42.839 -0.580 RESID 49 (L): H 8.421 8.421 8.565 -0.144 RESID 50 (V): N 128.320 128.320 118.733 9.587 RESID 50 (V): HA 4.685 4.685 5.009 -0.324 RESID 50 (V): C 172.214 172.214 175.558 -3.344 RESID 50 (V): CA 61.084 61.084 60.180 0.904 RESID 50 (V): CB 34.404 34.404 33.784 0.620 RESID 50 (V): H 9.528 9.528 8.921 0.607 RESID 51 (T): N 122.714 122.714 124.735 -2.021 RESID 51 (T): HA 4.842 4.842 5.014 -0.172 RESID 51 (T): C 172.735 172.735 174.277 -1.542 RESID 51 (T): CA 61.959 61.959 61.930 0.029 RESID 51 (T): CB 69.461 69.461 70.305 -0.844 RESID 51 (T): H 8.743 8.743 8.675 0.068 RESID 52 (R): N 127.522 127.522 126.696 0.826 RESID 52 (R): HA 4.231 4.231 4.592 -0.361 RESID 52 (R): C 173.612 173.612 175.935 -2.323 RESID 52 (R): CA 56.270 56.270 54.386 1.884 RESID 52 (R): CB 29.884 29.884 29.378 0.506 RESID 52 (R): H 9.404 9.404 9.136 0.268 RESID 53 (P): HA 4.350 4.350 4.245 0.105 RESID 53 (P): C 173.825 173.825 176.666 -2.841 RESID 53 (P): CA 65.415 65.415 64.931 0.484 RESID 53 (P): CB 31.579 31.579 31.514 0.065 RESID 54 (D): N 112.927 112.927 116.744 -3.817 RESID 54 (D): HA 4.486 4.486 4.495 -0.009 RESID 54 (D): C 174.583 174.583 177.199 -2.616 RESID 54 (D): CA 53.197 53.197 54.851 -1.654 RESID 54 (D): CB 39.746 39.746 40.816 -1.070 RESID 54 (D): H 7.299 7.299 8.114 -0.815 RESID 55 (G): N 108.870 108.870 107.096 1.774 RESID 55 (G): C 172.427 172.427 174.203 -1.776 RESID 55 (G): CA 45.061 45.061 44.764 0.298 RESID 55 (G): H 8.380 8.380 7.942 0.438 RESID 56 (T): N 114.273 114.273 116.298 -2.025 RESID 56 (T): HA 4.361 4.361 4.249 0.112 RESID 56 (T): C 171.077 171.077 173.213 -2.136 RESID 56 (T): CA 62.478 62.478 62.223 0.255 RESID 56 (T): CB 70.596 70.596 69.630 0.966 RESID 56 (T): H 8.095 8.095 7.808 0.287 RESID 57 (R): N 120.054 120.054 129.673 -9.619 RESID 57 (R): HA 5.420 5.420 5.006 0.414 RESID 57 (R): C 173.612 173.612 174.253 -0.641 RESID 57 (R): CA 55.084 55.084 54.931 0.153 RESID 57 (R): CB 33.795 33.795 32.456 1.339 RESID 57 (R): H 8.750 8.750 8.787 -0.037 RESID 58 (V): N 121.327 121.327 127.205 -5.878 RESID 58 (V): HA 4.591 4.591 4.712 -0.121 RESID 58 (V): C 170.461 170.461 174.918 -4.457 RESID 58 (V): CA 59.657 59.657 60.349 -0.692 RESID 58 (V): CB 35.926 35.926 33.980 1.946 RESID 58 (V): H 9.344 9.344 9.037 0.307 RESID 59 (E): N 125.850 125.850 125.954 -0.104 RESID 59 (E): HA 4.842 4.842 5.133 -0.291 RESID 59 (E): C 172.214 172.214 175.777 -3.563 RESID 59 (E): CA 54.804 54.804 54.472 0.332 RESID 59 (E): CB 30.176 30.176 30.183 -0.007 RESID 59 (E): H 9.145 9.145 9.243 -0.098 RESID 60 (V): N 127.522 127.522 126.096 1.426 RESID 60 (V): HA 4.291 4.291 4.384 -0.093 RESID 60 (V): C 172.830 172.830 175.474 -2.644 RESID 60 (V): CA 61.313 61.313 61.288 0.025 RESID 60 (V): CB 33.835 33.835 32.546 1.289 RESID 60 (V): H 9.122 9.122 9.211 -0.089 RESID 61 (H): N 124.530 124.530 128.010 -3.480 RESID 61 (H): HA 5.717 5.717 5.273 0.444 RESID 61 (H): C 171.669 171.669 174.236 -2.567 RESID 61 (H): CA 55.041 55.041 54.597 0.444 RESID 61 (H): CB 30.537 30.537 31.292 -0.755 RESID 61 (H): H 8.702 8.702 9.159 -0.457 RESID 62 (L): N 122.147 122.147 125.796 -3.649 RESID 62 (L): HA 5.711 5.711 5.200 0.511 RESID 62 (L): C 174.583 174.583 176.027 -1.444 RESID 62 (L): CA 52.629 52.629 52.640 -0.011 RESID 62 (L): CB 46.654 46.654 45.107 1.547 RESID 62 (L): H 9.374 9.374 9.111 0.263 RESID 63 (D): N 121.561 121.561 122.869 -1.308 RESID 63 (D): HA 4.904 4.904 5.560 -0.656 RESID 63 (D): C 174.583 174.583 178.315 -3.732 RESID 63 (D): CA 52.596 52.596 52.046 0.550 RESID 63 (D): CB 41.940 41.940 41.715 0.225 RESID 63 (D): H 8.750 8.750 8.486 0.264 RESID 64 (R): N 114.335 114.335 116.156 -1.821 RESID 64 (R): HA 3.704 3.704 4.147 -0.443 RESID 64 (R): C 173.399 173.399 176.661 -3.262 RESID 64 (R): CA 58.043 58.043 58.657 -0.614 RESID 64 (R): CB 29.684 29.684 30.219 -0.535 RESID 64 (R): H 8.282 8.282 8.583 -0.301 RESID 65 (D): N 119.080 119.080 117.457 1.623 RESID 65 (D): HA 4.768 4.768 5.116 -0.348 RESID 65 (D): C 172.451 172.451 175.598 -3.147 RESID 65 (D): CA 54.750 54.750 53.957 0.793 RESID 65 (D): CB 41.196 41.196 42.089 -0.893 RESID 65 (D): H 7.968 7.968 8.386 -0.418 RESID 66 (F): N 112.809 112.809 115.987 -3.178 RESID 66 (F): HA 3.654 3.654 4.012 -0.358 RESID 66 (F): C 171.077 171.077 174.160 -3.083 RESID 66 (F): CA 60.490 60.490 59.667 0.823 RESID 66 (F): CB 34.613 34.613 36.920 -2.308 RESID 66 (F): H 7.959 7.959 7.913 0.046 RESID 67 (R): N 119.143 119.143 121.008 -1.865 RESID 67 (R): HA 4.433 4.433 4.630 -0.197 RESID 67 (R): C 174.583 174.583 175.463 -0.880 RESID 67 (R): CA 55.337 55.337 54.963 0.374 RESID 67 (R): CB 30.446 30.446 32.426 -1.980 RESID 67 (R): H 8.377 8.377 8.341 0.036 RESID 68 (V): N 123.146 123.146 127.132 -3.986 RESID 68 (V): HA 3.896 3.896 3.957 -0.061 RESID 68 (V): C 174.204 174.204 175.257 -1.053 RESID 68 (V): CA 63.963 63.963 63.672 0.291 RESID 68 (V): CB 31.977 31.977 31.565 0.412 RESID 68 (V): H 8.567 8.567 8.739 -0.172 RESID 69 (L): N 129.489 129.489 130.326 -0.837 RESID 69 (L): HA 4.423 4.423 4.387 0.036 RESID 69 (L): C 174.204 174.204 177.004 -2.800 RESID 69 (L): CA 55.394 55.394 56.215 -0.821 RESID 69 (L): CB 43.348 43.348 42.752 0.596 RESID 69 (L): H 9.209 9.209 9.175 0.034 RESID 70 (D): N 115.427 115.427 115.806 -0.379 RESID 70 (D): HA 4.741 4.741 4.872 -0.131 RESID 70 (D): C 171.883 171.883 173.988 -2.105 RESID 70 (D): CA 53.802 53.802 53.979 -0.177 RESID 70 (D): CB 42.525 42.525 44.166 -1.641 RESID 70 (D): H 7.819 7.819 7.709 0.110 RESID 71 (T): N 111.341 111.341 114.956 -3.615 RESID 71 (T): HA 4.976 4.976 5.167 -0.191 RESID 71 (T): C 171.077 171.077 173.907 -2.830 RESID 71 (T): CA 60.439 60.439 60.615 -0.176 RESID 71 (T): CB 70.741 70.741 70.121 0.620 RESID 71 (T): H 8.211 8.211 8.373 -0.162 RESID 72 (E): N 122.766 122.766 124.868 -2.102 RESID 72 (E): HA 4.970 4.970 4.839 0.131 RESID 72 (E): C 170.674 170.674 174.259 -3.585 RESID 72 (E): CA 53.416 53.416 53.106 0.310 RESID 72 (E): CB 31.666 31.666 31.091 0.575 RESID 72 (E): H 8.742 8.742 8.405 0.337 RESID 73 (P): HA 4.511 4.511 4.464 0.047 RESID 73 (P): C 174.228 174.228 175.771 -1.543 RESID 73 (P): CA 63.523 63.523 62.792 0.731 RESID 73 (P): CB 32.110 32.110 31.768 0.342 RESID 74 (A): N 125.873 125.873 128.970 -3.097 RESID 74 (A): HA 4.516 4.516 4.503 0.013 RESID 74 (A): C 174.394 174.394 177.163 -2.769 RESID 74 (A): CA 51.563 51.563 51.202 0.361 RESID 74 (A): CB 19.854 19.854 20.386 -0.532 RESID 74 (A): H 8.222 8.222 8.449 -0.227 RESID 75 (D): N 119.332 119.332 119.354 -0.022 RESID 75 (D): HA 4.653 4.653 4.619 0.034 RESID 75 (D): C 174.204 174.204 177.266 -3.062 RESID 75 (D): CA 54.499 54.499 53.955 0.544 RESID 75 (D): CB 41.711 41.711 42.232 -0.521 RESID 75 (D): H 8.279 8.279 8.373 -0.094 RESID 76 (G): N 109.082 109.082 111.663 -2.581 RESID 76 (G): C 171.456 171.456 173.876 -2.420 RESID 76 (G): CA 45.365 45.365 45.319 0.046 RESID 76 (G): H 8.347 8.347 8.655 -0.308 RESID 77 (D): N 120.352 120.352 121.185 -0.833 RESID 77 (D): HA 4.653 4.653 4.685 -0.032 RESID 77 (D): C 174.560 174.560 177.528 -2.968 RESID 77 (D): CA 54.399 54.399 54.215 0.184 RESID 77 (D): CB 41.596 41.596 42.107 -0.511 RESID 77 (D): H 8.316 8.316 8.274 0.042 RESID 78 (G): N 109.638 109.638 106.760 2.878 RESID 78 (G): C 172.427 172.427 175.241 -2.814 RESID 78 (G): CA 45.664 45.664 44.938 0.727 RESID 78 (G): H 8.473 8.473 9.165 -0.692 RESID 79 (G): N 108.935 108.935 111.389 -2.454 RESID 79 (G): C 171.646 171.646 174.666 -3.020 RESID 79 (G): CA 45.046 45.046 44.691 0.355 RESID 79 (G): H 8.380 8.380 8.451 -0.071 RESID 80 (L): N 121.761 121.761 122.680 -0.919 RESID 80 (L): HA 4.381 4.381 4.362 0.019 RESID 80 (L): C 174.204 174.204 177.486 -3.282 RESID 80 (L): CA 55.185 55.185 55.332 -0.147 RESID 80 (L): CB 42.549 42.549 42.369 0.180 RESID 80 (L): H 8.127 8.127 7.682 0.445 N HA C CA CB H RESID 3 (M): -2.358 -0.140 -3.452 0.801 -1.207 0.068 RESID 4 (A): -0.872 0.334 -0.312 0.946 2.921 0.223 RESID 5 (F): -2.885 0.055 -1.972 0.548 -1.473 0.532 RESID 6 (D): -2.256 0.211 -0.921 -0.448 0.207 -0.402 RESID 7 (G): -4.136 ----- -2.054 0.113 ----- -0.651 RESID 8 (E): -1.230 -0.163 -3.036 0.777 -0.876 -0.021 RESID 9 (D): -0.798 0.123 -2.216 -0.585 0.172 -0.234 RESID 10 (E): 0.901 -0.015 -1.805 0.732 2.347 -0.121 RESID 11 (V): -3.174 0.137 -3.126 -0.460 1.932 0.219 RESID 12 (T): -0.721 0.106 -2.234 -0.040 1.273 0.277 RESID 13 (G): 0.336 ----- -2.232 0.709 ----- 1.271 RESID 14 (P): ----- 0.030 -0.794 -0.700 -0.226 ----- RESID 15 (D): 2.042 -0.243 -3.193 0.780 0.672 -0.405 RESID 16 (A): -1.302 -0.287 -2.380 0.182 -0.668 -0.383 RESID 17 (D): -0.335 0.013 -1.460 -0.046 -0.921 0.060 RESID 18 (R): 2.352 -0.268 -2.027 0.299 -0.626 -0.292 RESID 19 (A): 0.985 -0.403 -2.610 -0.068 -0.734 -0.782 RESID 20 (R): -3.041 -0.409 -2.999 1.911 0.108 0.642 RESID 21 (A): -0.113 -0.097 -0.280 0.698 -0.669 -0.428 RESID 22 (A): -0.035 -0.106 -1.642 0.504 0.221 0.267 RESID 23 (A): -2.044 -0.222 -3.315 0.727 1.102 0.095 RESID 24 (V): -6.266 -0.027 -0.787 0.303 -0.143 0.375 RESID 25 (Q): 1.384 -0.178 -2.650 0.434 -0.184 -0.220 RESID 26 (A): -2.348 -0.164 -2.011 0.272 -0.652 -0.501 RESID 27 (V): -0.688 -0.246 ----- 0.927 -1.802 0.182 RESID 28 (P): ----- -0.200 -0.800 1.058 0.885 ----- RESID 29 (G): -2.081 ----- -1.613 -0.218 ----- 0.537 RESID 30 (G): 1.119 ----- -4.354 1.153 ----- 1.302 RESID 31 (T): -3.732 0.127 -2.219 -0.905 1.273 0.024 RESID 32 (A): -1.045 -0.317 -2.512 1.128 0.458 0.361 RESID 33 (G): 1.408 ----- -2.505 1.037 ----- 0.990 RESID 34 (E): 7.367 -0.095 -3.258 1.654 0.592 0.632 RESID 35 (V): 5.324 0.269 -2.221 0.848 -0.624 0.410 RESID 36 (E): 5.416 0.335 -2.404 -0.377 1.121 0.865 RESID 37 (T): -0.952 0.322 -3.066 -1.464 0.725 0.161 RESID 38 (E): -3.904 0.301 -2.936 -1.463 0.773 -0.593 RESID 39 (T): -4.281 0.171 -2.010 -1.885 0.855 -0.144 RESID 40 (G): -3.281 ----- -1.155 -0.480 ----- -0.089 RESID 41 (E): -0.470 -0.302 -1.555 0.494 -1.837 -0.403 RESID 42 (G): -2.393 ----- -2.397 0.500 ----- 0.054 RESID 43 (A): -3.340 -0.220 -1.817 0.021 -0.193 -0.325 RESID 44 (A): 0.113 -0.208 -3.132 0.608 0.837 -0.035 RESID 45 (A): -2.827 -0.050 -1.411 0.767 -0.058 0.943 RESID 46 (Y): -3.128 0.876 -2.321 -0.868 2.789 0.040 RESID 47 (G): 0.343 ----- -2.989 -0.068 ----- 0.653 RESID 48 (V): -1.755 0.405 -2.880 -0.587 0.762 0.056 RESID 49 (L): 5.574 -0.789 -2.144 1.506 -0.580 -0.144 RESID 50 (V): 9.587 -0.324 -3.344 0.904 0.620 0.607 RESID 51 (T): -2.021 -0.172 -1.542 0.029 -0.844 0.068 RESID 52 (R): 0.826 -0.361 -2.323 1.884 0.506 0.268 RESID 53 (P): ----- 0.105 -2.841 0.484 0.065 ----- RESID 54 (D): -3.817 -0.009 -2.616 -1.654 -1.070 -0.815 RESID 55 (G): 1.774 ----- -1.776 0.298 ----- 0.438 RESID 56 (T): -2.025 0.112 -2.136 0.255 0.966 0.287 RESID 57 (R): -9.619 0.414 -0.641 0.153 1.339 -0.037 RESID 58 (V): -5.878 -0.121 -4.457 -0.692 1.946 0.307 RESID 59 (E): -0.104 -0.291 -3.563 0.332 -0.007 -0.098 RESID 60 (V): 1.426 -0.093 -2.644 0.025 1.289 -0.089 RESID 61 (H): -3.480 0.444 -2.567 0.444 -0.755 -0.457 RESID 62 (L): -3.649 0.511 -1.444 -0.011 1.547 0.263 RESID 63 (D): -1.308 -0.656 -3.732 0.550 0.225 0.264 RESID 64 (R): -1.821 -0.443 -3.262 -0.614 -0.535 -0.301 RESID 65 (D): 1.623 -0.348 -3.147 0.793 -0.893 -0.418 RESID 66 (F): -3.178 -0.358 -3.083 0.823 -2.308 0.046 RESID 67 (R): -1.865 -0.197 -0.880 0.374 -1.980 0.036 RESID 68 (V): -3.986 -0.061 -1.053 0.291 0.412 -0.172 RESID 69 (L): -0.837 0.036 -2.800 -0.821 0.596 0.034 RESID 70 (D): -0.379 -0.131 -2.105 -0.177 -1.641 0.110 RESID 71 (T): -3.615 -0.191 -2.830 -0.176 0.620 -0.162 RESID 72 (E): -2.102 0.131 -3.585 0.310 0.575 0.337 RESID 73 (P): ----- 0.047 -1.543 0.731 0.342 ----- RESID 74 (A): -3.097 0.013 -2.769 0.361 -0.532 -0.227 RESID 75 (D): -0.022 0.034 -3.062 0.544 -0.521 -0.094 RESID 76 (G): -2.581 ----- -2.420 0.046 ----- -0.308 RESID 77 (D): -0.833 -0.032 -2.968 0.184 -0.511 0.042 RESID 78 (G): 2.878 ----- -2.814 0.727 ----- -0.692 RESID 79 (G): -2.454 ----- -3.020 0.355 ----- -0.071 RESID 80 (L): -0.919 0.019 -3.282 -0.147 0.180 0.445 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 74 Average Difference: 1.008 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 91 Average Difference: 0.051 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 2.518 ppm Count: 77 Average Difference: 2.357 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 79 Average Difference: -0.229 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 67 Average Difference: -0.109 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 74 Average Difference: -0.063 +/- 0.440 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.698 -0.359 RESID 2 (A): CA 52.220 52.220 52.418 -0.198 RESID 2 (A): CB 19.484 19.484 19.274 0.210 RESID 3 (M): N 119.476 119.476 122.787 -3.311 RESID 3 (M): HA 4.381 4.381 4.727 -0.346 RESID 3 (M): C 173.043 173.043 175.943 -2.900 RESID 3 (M): CA 55.337 55.337 54.064 1.273 RESID 3 (M): CB 33.034 33.034 32.577 0.457 RESID 3 (M): H 8.451 8.451 8.466 -0.015 RESID 4 (A): N 125.085 125.085 127.137 -2.052 RESID 4 (A): HA 4.260 4.260 4.101 0.159 RESID 4 (A): C 174.773 174.773 175.517 -0.744 RESID 4 (A): CA 52.486 52.486 51.559 0.927 RESID 4 (A): CB 19.360 19.360 17.041 2.319 RESID 4 (A): H 8.261 8.261 8.329 -0.068 RESID 5 (F): N 119.233 119.233 119.837 -0.604 RESID 5 (F): HA 4.585 4.585 4.458 0.127 RESID 5 (F): C 172.996 172.996 174.600 -1.604 RESID 5 (F): CA 57.578 57.578 57.577 0.001 RESID 5 (F): CB 39.352 39.352 39.798 -0.446 RESID 5 (F): H 8.251 8.251 7.787 0.464 RESID 6 (D): N 121.737 121.737 120.112 1.625 RESID 6 (D): HA 4.590 4.590 4.633 -0.043 RESID 6 (D): C 173.991 173.991 175.381 -1.390 RESID 6 (D): CA 54.284 54.284 54.044 0.240 RESID 6 (D): CB 41.364 41.364 41.818 -0.454 RESID 6 (D): H 8.289 8.289 7.544 0.745 RESID 7 (G): N 109.196 109.196 112.069 -2.873 RESID 7 (G): C 171.859 171.859 173.810 -1.951 RESID 7 (G): CA 45.493 45.493 45.631 -0.138 RESID 7 (G): H 8.061 8.061 9.273 -1.212 RESID 8 (E): N 120.473 120.473 118.112 2.361 RESID 8 (E): HA 4.308 4.308 4.527 -0.219 RESID 8 (E): C 173.802 173.802 175.256 -1.454 RESID 8 (E): CA 56.572 56.572 55.193 1.379 RESID 8 (E): CB 30.369 30.369 31.541 -1.172 RESID 8 (E): H 8.245 8.245 8.813 -0.568 RESID 9 (D): N 120.765 120.765 118.487 2.278 RESID 9 (D): HA 4.648 4.648 4.532 0.116 RESID 9 (D): C 173.446 173.446 176.907 -3.461 RESID 9 (D): CA 54.351 54.351 55.623 -1.272 RESID 9 (D): CB 41.407 41.407 40.623 0.784 RESID 9 (D): H 8.404 8.404 8.561 -0.157 RESID 10 (E): N 120.972 120.972 120.033 0.939 RESID 10 (E): HA 4.363 4.363 4.524 -0.161 RESID 10 (E): C 173.802 173.802 175.290 -1.488 RESID 10 (E): CA 56.459 56.459 55.542 0.917 RESID 10 (E): CB 30.750 30.750 29.624 1.126 RESID 10 (E): H 8.184 8.184 8.359 -0.175 RESID 11 (V): N 123.292 123.292 125.618 -2.326 RESID 11 (V): HA 4.252 4.252 4.194 0.058 RESID 11 (V): C 173.612 173.612 175.412 -1.800 RESID 11 (V): CA 62.249 62.249 61.997 0.252 RESID 11 (V): CB 32.574 32.574 31.208 1.366 RESID 11 (V): H 8.357 8.357 8.250 0.107 RESID 12 (T): N 118.143 118.143 121.688 -3.545 RESID 12 (T): HA 4.502 4.502 4.561 -0.059 RESID 12 (T): C 172.238 172.238 174.469 -2.231 RESID 12 (T): CA 61.121 61.121 61.004 0.117 RESID 12 (T): CB 70.673 70.673 70.510 0.163 RESID 12 (T): H 8.466 8.466 7.919 0.547 RESID 13 (G): N 109.939 109.939 115.291 -5.352 RESID 13 (G): C 170.461 170.461 172.862 -2.401 RESID 13 (G): CA 45.548 45.548 44.479 1.069 RESID 13 (G): H 8.542 8.542 8.349 0.193 RESID 14 (P): HA 4.384 4.384 4.576 -0.192 RESID 14 (P): C 176.147 176.147 177.156 -1.009 RESID 14 (P): CA 64.374 64.374 62.888 1.486 RESID 14 (P): CB 32.120 32.120 32.625 -0.505 RESID 15 (D): N 119.623 119.623 119.553 0.070 RESID 15 (D): HA 4.363 4.363 4.527 -0.164 RESID 15 (D): C 174.749 174.749 177.975 -3.226 RESID 15 (D): CA 56.448 56.448 55.901 0.547 RESID 15 (D): CB 40.402 40.402 40.247 0.155 RESID 15 (D): H 8.379 8.379 8.970 -0.591 RESID 16 (A): N 122.831 122.831 123.186 -0.355 RESID 16 (A): HA 3.837 3.837 3.941 -0.104 RESID 16 (A): C 176.763 176.763 178.666 -1.903 RESID 16 (A): CA 55.413 55.413 55.010 0.403 RESID 16 (A): CB 17.683 17.683 18.408 -0.725 RESID 16 (A): H 8.060 8.060 8.326 -0.266 RESID 17 (D): N 117.128 117.128 117.398 -0.270 RESID 17 (D): HA 4.351 4.351 4.311 0.040 RESID 17 (D): C 176.905 176.905 178.259 -1.354 RESID 17 (D): CA 57.341 57.341 57.007 0.334 RESID 17 (D): CB 40.113 40.113 40.999 -0.886 RESID 17 (D): H 7.846 7.846 7.765 0.081 RESID 18 (R): N 121.742 121.742 118.512 3.230 RESID 18 (R): HA 3.730 3.730 4.074 -0.344 RESID 18 (R): C 176.550 176.550 178.698 -2.148 RESID 18 (R): CA 58.919 58.919 58.218 0.701 RESID 18 (R): CB 29.390 29.390 29.051 0.339 RESID 18 (R): H 7.680 7.680 7.912 -0.232 RESID 19 (A): N 122.839 122.839 121.021 1.818 RESID 19 (A): HA 3.867 3.867 4.367 -0.500 RESID 19 (A): C 176.550 176.550 179.632 -3.082 RESID 19 (A): CA 54.996 54.996 54.369 0.627 RESID 19 (A): CB 17.551 17.551 18.338 -0.787 RESID 19 (A): H 8.000 8.000 7.674 0.326 RESID 20 (R): N 117.069 117.069 119.567 -2.498 RESID 20 (R): HA 3.607 3.607 4.025 -0.418 RESID 20 (R): C 175.176 175.176 178.041 -2.865 RESID 20 (R): CA 61.222 61.222 59.217 2.005 RESID 20 (R): CB 30.369 30.369 30.274 0.095 RESID 20 (R): H 8.353 8.353 7.796 0.557 RESID 21 (A): N 119.280 119.280 120.276 -0.996 RESID 21 (A): HA 4.037 4.037 4.088 -0.051 RESID 21 (A): C 177.900 177.900 179.459 -1.559 RESID 21 (A): CA 54.699 54.699 54.609 0.090 RESID 21 (A): CB 17.851 17.851 18.331 -0.480 RESID 21 (A): H 7.652 7.652 7.417 0.235 RESID 22 (A): N 120.091 120.091 120.707 -0.616 RESID 22 (A): HA 4.149 4.149 4.134 0.015 RESID 22 (A): C 177.900 177.900 179.511 -1.611 RESID 22 (A): CA 54.336 54.336 54.227 0.109 RESID 22 (A): CB 19.402 19.402 18.389 1.013 RESID 22 (A): H 7.689 7.689 7.663 0.026 RESID 23 (A): N 119.943 119.943 121.019 -1.076 RESID 23 (A): HA 3.965 3.965 4.099 -0.134 RESID 23 (A): C 176.360 176.360 179.865 -3.505 RESID 23 (A): CA 55.272 55.272 54.646 0.626 RESID 23 (A): CB 19.360 19.360 18.258 1.102 RESID 23 (A): H 8.240 8.240 7.723 0.517 RESID 24 (V): N 112.340 112.340 118.276 -5.936 RESID 24 (V): HA 3.725 3.725 3.668 0.057 RESID 24 (V): C 175.768 175.768 178.402 -2.634 RESID 24 (V): CA 65.052 65.052 66.443 -1.391 RESID 24 (V): CB 31.375 31.375 31.693 -0.318 RESID 24 (V): H 7.868 7.868 7.503 0.365 RESID 25 (Q): N 119.112 119.112 118.525 0.587 RESID 25 (Q): HA 4.039 4.039 4.234 -0.195 RESID 25 (Q): C 174.607 174.607 176.605 -1.998 RESID 25 (Q): CA 58.030 58.030 57.550 0.480 RESID 25 (Q): CB 28.462 28.462 28.193 0.269 RESID 25 (Q): H 7.323 7.323 7.797 -0.474 RESID 26 (A): N 118.209 118.209 121.050 -2.841 RESID 26 (A): HA 4.313 4.313 4.429 -0.116 RESID 26 (A): C 174.583 174.583 176.397 -1.814 RESID 26 (A): CA 52.677 52.677 52.493 0.184 RESID 26 (A): CB 19.751 19.751 20.005 -0.254 RESID 26 (A): H 7.212 7.212 7.561 -0.349 RESID 27 (V): N 119.112 119.112 119.257 -0.145 RESID 27 (V): HA 4.291 4.291 4.548 -0.257 RESID 27 (V): CA 58.752 58.752 58.093 0.659 RESID 27 (V): CB 32.840 32.840 34.886 -2.046 RESID 27 (V): H 7.312 7.312 7.140 0.172 RESID 28 (P): HA 4.378 4.378 4.591 -0.213 RESID 28 (P): C 176.147 176.147 177.222 -1.075 RESID 28 (P): CA 64.090 64.090 63.068 1.022 RESID 28 (P): CB 31.579 31.579 30.844 0.735 RESID 29 (G): N 112.612 112.612 114.569 -1.957 RESID 29 (G): C 172.617 172.617 174.381 -1.764 RESID 29 (G): CA 45.210 45.210 45.093 0.117 RESID 29 (G): H 8.794 8.794 8.347 0.447 RESID 30 (G): N 107.549 107.549 108.828 -1.279 RESID 30 (G): C 169.514 169.514 173.334 -3.820 RESID 30 (G): CA 44.877 44.877 44.551 0.326 RESID 30 (G): H 8.746 8.746 7.708 1.038 RESID 31 (T): N 114.195 114.195 117.200 -3.005 RESID 31 (T): HA 4.523 4.523 4.578 -0.055 RESID 31 (T): C 171.267 171.267 172.760 -1.493 RESID 31 (T): CA 61.258 61.258 62.059 -0.801 RESID 31 (T): CB 70.713 70.713 71.568 -0.855 RESID 31 (T): H 8.442 8.442 8.369 0.073 RESID 32 (A): N 130.398 130.398 129.149 1.249 RESID 32 (A): HA 4.605 4.605 4.809 -0.204 RESID 32 (A): C 173.991 173.991 176.609 -2.618 RESID 32 (A): CA 51.857 51.857 50.923 0.934 RESID 32 (A): CB 20.478 20.478 20.460 0.018 RESID 32 (A): H 9.130 9.130 8.475 0.655 RESID 33 (G): N 112.887 112.887 112.091 0.796 RESID 33 (G): C 170.295 170.295 173.694 -3.399 RESID 33 (G): CA 44.830 44.830 44.113 0.717 RESID 33 (G): H 8.774 8.774 8.012 0.762 RESID 34 (E): N 127.346 127.346 119.647 7.699 RESID 34 (E): HA 4.100 4.100 4.165 -0.065 RESID 34 (E): C 172.641 172.641 176.498 -3.857 RESID 34 (E): CA 57.894 57.894 57.200 0.694 RESID 34 (E): CB 30.452 30.452 29.813 0.639 RESID 34 (E): H 8.977 8.977 8.448 0.529 RESID 35 (V): N 122.148 122.148 121.501 0.647 RESID 35 (V): HA 4.863 4.863 4.219 0.644 RESID 35 (V): C 172.664 172.664 175.833 -3.169 RESID 35 (V): CA 60.295 60.295 60.633 -0.338 RESID 35 (V): CB 34.166 34.166 33.806 0.360 RESID 35 (V): H 8.439 8.439 8.032 0.407 RESID 36 (E): N 127.230 127.230 123.141 4.089 RESID 36 (E): HA 5.007 5.007 4.772 0.235 RESID 36 (E): C 173.778 173.778 175.960 -2.182 RESID 36 (E): CA 54.084 54.084 54.522 -0.438 RESID 36 (E): CB 32.574 32.574 32.216 0.358 RESID 36 (E): H 9.528 9.528 8.292 1.236 RESID 37 (T): N 116.129 116.129 119.517 -3.388 RESID 37 (T): HA 4.611 4.611 4.796 -0.185 RESID 37 (T): C 171.835 171.835 174.872 -3.037 RESID 37 (T): CA 61.444 61.444 62.607 -1.163 RESID 37 (T): CB 69.710 69.710 68.925 0.785 RESID 37 (T): H 8.642 8.642 8.547 0.095 RESID 38 (E): N 123.135 123.135 128.071 -4.936 RESID 38 (E): HA 4.471 4.471 4.271 0.200 RESID 38 (E): C 173.422 173.422 176.537 -3.115 RESID 38 (E): CA 55.160 55.160 56.410 -1.250 RESID 38 (E): CB 30.717 30.717 30.306 0.411 RESID 38 (E): H 7.672 7.672 8.449 -0.777 RESID 39 (T): N 113.601 113.601 116.692 -3.091 RESID 39 (T): HA 4.414 4.414 4.404 0.010 RESID 39 (T): C 172.427 172.427 174.420 -1.993 RESID 39 (T): CA 61.259 61.259 62.024 -0.765 RESID 39 (T): CB 69.907 69.907 68.536 1.371 RESID 39 (T): H 8.282 8.282 8.306 -0.025 RESID 40 (G): N 111.108 111.108 113.853 -2.745 RESID 40 (G): C 171.456 171.456 172.801 -1.345 RESID 40 (G): CA 44.820 44.820 45.326 -0.506 RESID 40 (G): H 8.263 8.263 8.330 -0.067 RESID 41 (E): N 120.424 120.424 120.245 0.179 RESID 41 (E): HA 4.244 4.244 4.673 -0.429 RESID 41 (E): C 174.560 174.560 176.877 -2.317 RESID 41 (E): CA 56.391 56.391 55.530 0.861 RESID 41 (E): CB 30.065 30.065 31.233 -1.168 RESID 41 (E): H 8.408 8.408 8.789 -0.381 RESID 42 (G): N 110.637 110.637 112.483 -1.846 RESID 42 (G): C 171.101 171.101 174.088 -2.987 RESID 42 (G): CA 45.273 45.273 45.713 -0.440 RESID 42 (G): H 8.342 8.342 8.408 -0.066 RESID 43 (A): N 122.114 122.114 126.783 -4.669 RESID 43 (A): HA 4.140 4.140 4.664 -0.524 RESID 43 (A): C 175.365 175.365 176.115 -0.750 RESID 43 (A): CA 52.690 52.690 51.372 1.318 RESID 43 (A): CB 19.473 19.473 19.838 -0.365 RESID 43 (A): H 8.156 8.156 8.374 -0.218 RESID 44 (A): N 120.032 120.032 121.726 -1.694 RESID 44 (A): HA 3.930 3.930 4.240 -0.310 RESID 44 (A): C 173.233 173.233 176.208 -2.975 RESID 44 (A): CA 52.735 52.735 52.530 0.205 RESID 44 (A): CB 18.757 18.757 18.493 0.264 RESID 44 (A): H 7.816 7.816 7.362 0.455 RESID 45 (A): N 124.258 124.258 127.345 -3.087 RESID 45 (A): HA 4.342 4.342 4.372 -0.030 RESID 45 (A): C 174.583 174.583 176.266 -1.683 RESID 45 (A): CA 52.358 52.358 51.917 0.441 RESID 45 (A): CB 21.297 21.297 21.371 -0.074 RESID 45 (A): H 8.841 8.841 8.071 0.770 RESID 46 (Y): N 114.162 114.162 118.240 -4.078 RESID 46 (Y): HA 5.486 5.486 5.186 0.300 RESID 46 (Y): C 172.048 172.048 175.055 -3.007 RESID 46 (Y): CA 55.954 55.954 56.557 -0.603 RESID 46 (Y): CB 43.586 43.586 41.107 2.479 RESID 46 (Y): H 7.997 7.997 7.938 0.059 RESID 47 (G): N 110.989 110.989 110.658 0.331 RESID 47 (G): C 170.106 170.106 172.383 -2.277 RESID 47 (G): CA 44.471 44.471 44.131 0.340 RESID 47 (G): H 9.216 9.216 8.900 0.316 RESID 48 (V): N 123.795 123.795 127.163 -3.368 RESID 48 (V): HA 4.883 4.883 4.223 0.660 RESID 48 (V): C 172.072 172.072 175.202 -3.130 RESID 48 (V): CA 60.270 60.270 61.586 -1.316 RESID 48 (V): CB 35.361 35.361 32.223 3.138 RESID 48 (V): H 9.074 9.074 8.739 0.335 RESID 49 (L): N 130.018 130.018 126.595 3.423 RESID 49 (L): HA 4.737 4.737 4.583 0.154 RESID 49 (L): C 173.802 173.802 175.825 -2.023 RESID 49 (L): CA 55.068 55.068 54.298 0.770 RESID 49 (L): CB 42.259 42.259 40.845 1.414 RESID 49 (L): H 8.421 8.421 8.422 -0.001 RESID 50 (V): N 128.320 128.320 126.504 1.816 RESID 50 (V): HA 4.685 4.685 4.276 0.409 RESID 50 (V): C 172.214 172.214 175.736 -3.522 RESID 50 (V): CA 61.084 61.084 61.559 -0.475 RESID 50 (V): CB 34.404 34.404 32.176 2.228 RESID 50 (V): H 9.528 9.528 8.999 0.529 RESID 51 (T): N 122.714 122.714 125.549 -2.835 RESID 51 (T): HA 4.842 4.842 4.607 0.235 RESID 51 (T): C 172.735 172.735 173.729 -0.994 RESID 51 (T): CA 61.959 61.959 62.625 -0.666 RESID 51 (T): CB 69.461 69.461 69.271 0.190 RESID 51 (T): H 8.743 8.743 8.427 0.316 RESID 52 (R): N 127.522 127.522 127.141 0.381 RESID 52 (R): HA 4.231 4.231 4.760 -0.529 RESID 52 (R): C 173.612 173.612 175.644 -2.032 RESID 52 (R): CA 56.270 56.270 53.514 2.756 RESID 52 (R): CB 29.884 29.884 30.385 -0.501 RESID 52 (R): H 9.404 9.404 8.825 0.579 RESID 53 (P): HA 4.350 4.350 4.358 -0.008 RESID 53 (P): C 173.825 173.825 176.802 -2.977 RESID 53 (P): CA 65.415 65.415 64.399 1.016 RESID 53 (P): CB 31.579 31.579 31.658 -0.079 RESID 54 (D): N 112.927 112.927 118.511 -5.584 RESID 54 (D): HA 4.486 4.486 4.473 0.013 RESID 54 (D): C 174.583 174.583 177.162 -2.579 RESID 54 (D): CA 53.197 53.197 54.502 -1.306 RESID 54 (D): CB 39.746 39.746 41.201 -1.455 RESID 54 (D): H 7.299 7.299 7.916 -0.617 RESID 55 (G): N 108.870 108.870 107.442 1.428 RESID 55 (G): C 172.427 172.427 173.782 -1.355 RESID 55 (G): CA 45.061 45.061 44.730 0.331 RESID 55 (G): H 8.380 8.380 7.880 0.500 RESID 56 (T): N 114.273 114.273 114.617 -0.344 RESID 56 (T): HA 4.361 4.361 4.655 -0.294 RESID 56 (T): C 171.077 171.077 172.483 -1.406 RESID 56 (T): CA 62.478 62.478 61.002 1.476 RESID 56 (T): CB 70.596 70.596 71.326 -0.730 RESID 56 (T): H 8.095 8.095 7.547 0.548 RESID 57 (R): N 120.054 120.054 128.701 -8.647 RESID 57 (R): HA 5.420 5.420 4.937 0.483 RESID 57 (R): C 173.612 173.612 174.165 -0.553 RESID 57 (R): CA 55.084 55.084 54.989 0.095 RESID 57 (R): CB 33.795 33.795 31.559 2.236 RESID 57 (R): H 8.750 8.750 8.641 0.109 RESID 58 (V): N 121.327 121.327 127.572 -6.245 RESID 58 (V): HA 4.591 4.591 4.617 -0.026 RESID 58 (V): C 170.461 170.461 174.593 -4.132 RESID 58 (V): CA 59.657 59.657 60.937 -1.280 RESID 58 (V): CB 35.926 35.926 33.350 2.576 RESID 58 (V): H 9.344 9.344 9.079 0.265 RESID 59 (E): N 125.850 125.850 127.913 -2.063 RESID 59 (E): HA 4.842 4.842 5.334 -0.492 RESID 59 (E): C 172.214 172.214 175.839 -3.625 RESID 59 (E): CA 54.804 54.804 53.783 1.021 RESID 59 (E): CB 30.176 30.176 30.724 -0.548 RESID 59 (E): H 9.145 9.145 8.740 0.405 RESID 60 (V): N 127.522 127.522 126.044 1.478 RESID 60 (V): HA 4.291 4.291 4.186 0.105 RESID 60 (V): C 172.830 172.830 175.464 -2.634 RESID 60 (V): CA 61.313 61.313 61.935 -0.622 RESID 60 (V): CB 33.835 33.835 32.054 1.781 RESID 60 (V): H 9.122 9.122 8.691 0.431 RESID 61 (H): N 124.530 124.530 127.876 -3.346 RESID 61 (H): HA 5.717 5.717 5.244 0.473 RESID 61 (H): C 171.669 171.669 174.482 -2.813 RESID 61 (H): CA 55.041 55.041 55.291 -0.250 RESID 61 (H): CB 30.537 30.537 30.825 -0.288 RESID 61 (H): H 8.702 8.702 8.816 -0.114 RESID 62 (L): N 122.147 122.147 125.157 -3.010 RESID 62 (L): HA 5.711 5.711 5.363 0.348 RESID 62 (L): C 174.583 174.583 176.048 -1.465 RESID 62 (L): CA 52.629 52.629 52.846 -0.217 RESID 62 (L): CB 46.654 46.654 45.106 1.548 RESID 62 (L): H 9.374 9.374 9.035 0.339 RESID 63 (D): N 121.561 121.561 121.397 0.164 RESID 63 (D): HA 4.904 4.904 5.369 -0.465 RESID 63 (D): C 174.583 174.583 178.526 -3.943 RESID 63 (D): CA 52.596 52.596 52.474 0.123 RESID 63 (D): CB 41.940 41.940 42.243 -0.303 RESID 63 (D): H 8.750 8.750 8.432 0.318 RESID 64 (R): N 114.335 114.335 117.408 -3.073 RESID 64 (R): HA 3.704 3.704 4.418 -0.714 RESID 64 (R): C 173.399 173.399 177.173 -3.774 RESID 64 (R): CA 58.043 58.043 58.374 -0.331 RESID 64 (R): CB 29.684 29.684 30.106 -0.422 RESID 64 (R): H 8.282 8.282 8.667 -0.385 RESID 65 (D): N 119.080 119.080 117.105 1.975 RESID 65 (D): HA 4.768 4.768 4.882 -0.114 RESID 65 (D): C 172.451 172.451 175.857 -3.406 RESID 65 (D): CA 54.750 54.750 54.241 0.509 RESID 65 (D): CB 41.196 41.196 42.688 -1.492 RESID 65 (D): H 7.968 7.968 8.722 -0.754 RESID 66 (F): N 112.809 112.809 115.654 -2.845 RESID 66 (F): HA 3.654 3.654 4.121 -0.467 RESID 66 (F): C 171.077 171.077 174.192 -3.115 RESID 66 (F): CA 60.490 60.490 59.406 1.084 RESID 66 (F): CB 34.613 34.613 37.186 -2.573 RESID 66 (F): H 7.959 7.959 7.746 0.213 RESID 67 (R): N 119.143 119.143 119.799 -0.656 RESID 67 (R): HA 4.433 4.433 4.673 -0.240 RESID 67 (R): C 174.583 174.583 175.485 -0.902 RESID 67 (R): CA 55.337 55.337 53.877 1.460 RESID 67 (R): CB 30.446 30.446 32.324 -1.877 RESID 67 (R): H 8.377 8.377 8.375 0.002 RESID 68 (V): N 123.146 123.146 124.329 -1.183 RESID 68 (V): HA 3.896 3.896 3.955 -0.059 RESID 68 (V): C 174.204 174.204 175.892 -1.688 RESID 68 (V): CA 63.963 63.963 63.168 0.795 RESID 68 (V): CB 31.977 31.977 31.850 0.127 RESID 68 (V): H 8.567 8.567 8.523 0.044 RESID 69 (L): N 129.489 129.489 130.079 -0.590 RESID 69 (L): HA 4.423 4.423 4.421 0.002 RESID 69 (L): C 174.204 174.204 176.826 -2.622 RESID 69 (L): CA 55.394 55.394 56.288 -0.894 RESID 69 (L): CB 43.348 43.348 42.844 0.504 RESID 69 (L): H 9.209 9.209 9.201 0.008 RESID 70 (D): N 115.427 115.427 115.952 -0.525 RESID 70 (D): HA 4.741 4.741 4.976 -0.235 RESID 70 (D): C 171.883 171.883 174.000 -2.117 RESID 70 (D): CA 53.802 53.802 53.681 0.121 RESID 70 (D): CB 42.525 42.525 44.770 -2.245 RESID 70 (D): H 7.819 7.819 7.701 0.118 RESID 71 (T): N 111.341 111.341 116.592 -5.251 RESID 71 (T): HA 4.976 4.976 4.693 0.283 RESID 71 (T): C 171.077 171.077 172.933 -1.856 RESID 71 (T): CA 60.439 60.439 61.757 -1.318 RESID 71 (T): CB 70.741 70.741 70.104 0.637 RESID 71 (T): H 8.211 8.211 8.415 -0.204 RESID 72 (E): N 122.766 122.766 125.652 -2.886 RESID 72 (E): HA 4.970 4.970 4.943 0.027 RESID 72 (E): C 170.674 170.674 173.662 -2.988 RESID 72 (E): CA 53.416 53.416 52.912 0.504 RESID 72 (E): CB 31.666 31.666 31.528 0.138 RESID 72 (E): H 8.742 8.742 8.282 0.460 RESID 73 (P): HA 4.511 4.511 4.765 -0.254 RESID 73 (P): C 174.228 174.228 175.614 -1.386 RESID 73 (P): CA 63.523 63.523 62.598 0.925 RESID 73 (P): CB 32.110 32.110 30.483 1.627 RESID 74 (A): N 125.873 125.873 128.516 -2.643 RESID 74 (A): HA 4.516 4.516 4.410 0.106 RESID 74 (A): C 174.394 174.394 176.336 -1.942 RESID 74 (A): CA 51.563 51.563 51.239 0.324 RESID 74 (A): CB 19.854 19.854 19.733 0.121 RESID 74 (A): H 8.222 8.222 8.142 0.080 RESID 75 (D): N 119.332 119.332 125.488 -6.156 RESID 75 (D): HA 4.653 4.653 4.712 -0.059 RESID 75 (D): C 174.204 174.204 176.006 -1.802 RESID 75 (D): CA 54.499 54.499 54.046 0.453 RESID 75 (D): CB 41.711 41.711 40.847 0.864 RESID 75 (D): H 8.279 8.279 8.458 -0.179 RESID 76 (G): N 109.082 109.082 112.051 -2.969 RESID 76 (G): C 171.456 171.456 172.789 -1.333 RESID 76 (G): CA 45.365 45.365 44.658 0.707 RESID 76 (G): H 8.347 8.347 7.939 0.408 RESID 77 (D): N 120.352 120.352 119.580 0.772 RESID 77 (D): HA 4.653 4.653 4.603 0.050 RESID 77 (D): C 174.560 174.560 176.572 -2.012 RESID 77 (D): CA 54.399 54.399 54.583 -0.184 RESID 77 (D): CB 41.596 41.596 41.467 0.129 RESID 77 (D): H 8.316 8.316 8.406 -0.090 RESID 78 (G): N 109.638 109.638 108.060 1.578 RESID 78 (G): C 172.427 172.427 174.188 -1.761 RESID 78 (G): CA 45.664 45.664 44.833 0.831 RESID 78 (G): H 8.473 8.473 8.275 0.198 RESID 79 (G): N 108.935 108.935 109.544 -0.609 RESID 79 (G): C 171.646 171.646 173.606 -1.960 RESID 79 (G): CA 45.046 45.046 45.330 -0.284 RESID 79 (G): H 8.380 8.380 8.001 0.379 RESID 80 (L): N 121.761 121.761 122.237 -0.476 RESID 80 (L): HA 4.381 4.381 4.781 -0.400 RESID 80 (L): C 174.204 174.204 176.645 -2.441 RESID 80 (L): CA 55.185 55.185 54.345 0.840 RESID 80 (L): CB 42.549 42.549 42.655 -0.106 RESID 80 (L): H 8.127 8.127 8.178 -0.051 N HA C CA CB H RESID 3 (M): -3.311 -0.346 -2.900 1.273 0.457 -0.015 RESID 4 (A): -2.052 0.159 -0.744 0.927 2.319 -0.068 RESID 5 (F): -0.604 0.127 -1.604 0.001 -0.446 0.464 RESID 6 (D): 1.625 -0.043 -1.390 0.240 -0.454 0.745 RESID 7 (G): -2.873 ----- -1.951 -0.138 ----- -1.212 RESID 8 (E): 2.361 -0.219 -1.454 1.379 -1.172 -0.568 RESID 9 (D): 2.278 0.116 -3.461 -1.272 0.784 -0.157 RESID 10 (E): 0.939 -0.161 -1.488 0.917 1.126 -0.175 RESID 11 (V): -2.326 0.058 -1.800 0.252 1.366 0.107 RESID 12 (T): -3.545 -0.059 -2.231 0.117 0.163 0.547 RESID 13 (G): -5.352 ----- -2.401 1.069 ----- 0.193 RESID 14 (P): ----- -0.192 -1.009 1.486 -0.505 ----- RESID 15 (D): 0.070 -0.164 -3.226 0.547 0.155 -0.591 RESID 16 (A): -0.355 -0.104 -1.903 0.403 -0.725 -0.266 RESID 17 (D): -0.270 0.040 -1.354 0.334 -0.886 0.081 RESID 18 (R): 3.230 -0.344 -2.148 0.701 0.339 -0.232 RESID 19 (A): 1.818 -0.500 -3.082 0.627 -0.787 0.326 RESID 20 (R): -2.498 -0.418 -2.865 2.005 0.095 0.557 RESID 21 (A): -0.996 -0.051 -1.559 0.090 -0.480 0.235 RESID 22 (A): -0.616 0.015 -1.611 0.109 1.013 0.026 RESID 23 (A): -1.076 -0.134 -3.505 0.626 1.102 0.517 RESID 24 (V): -5.936 0.057 -2.634 -1.391 -0.318 0.365 RESID 25 (Q): 0.587 -0.195 -1.998 0.480 0.269 -0.474 RESID 26 (A): -2.841 -0.116 -1.814 0.184 -0.254 -0.349 RESID 27 (V): -0.145 -0.257 ----- 0.659 -2.046 0.172 RESID 28 (P): ----- -0.213 -1.075 1.022 0.735 ----- RESID 29 (G): -1.957 ----- -1.764 0.117 ----- 0.447 RESID 30 (G): -1.279 ----- -3.820 0.326 ----- 1.038 RESID 31 (T): -3.005 -0.055 -1.493 -0.801 -0.855 0.073 RESID 32 (A): 1.249 -0.204 -2.618 0.934 0.018 0.655 RESID 33 (G): 0.796 ----- -3.399 0.717 ----- 0.762 RESID 34 (E): 7.699 -0.065 -3.857 0.694 0.639 0.529 RESID 35 (V): 0.647 0.644 -3.169 -0.338 0.360 0.407 RESID 36 (E): 4.089 0.235 -2.182 -0.438 0.358 1.236 RESID 37 (T): -3.388 -0.185 -3.037 -1.163 0.785 0.095 RESID 38 (E): -4.936 0.200 -3.115 -1.250 0.411 -0.777 RESID 39 (T): -3.091 0.010 -1.993 -0.765 1.371 -0.025 RESID 40 (G): -2.745 ----- -1.345 -0.506 ----- -0.067 RESID 41 (E): 0.179 -0.429 -2.317 0.861 -1.168 -0.381 RESID 42 (G): -1.846 ----- -2.987 -0.440 ----- -0.066 RESID 43 (A): -4.669 -0.524 -0.750 1.318 -0.365 -0.218 RESID 44 (A): -1.694 -0.310 -2.975 0.205 0.264 0.455 RESID 45 (A): -3.087 -0.030 -1.683 0.441 -0.074 0.770 RESID 46 (Y): -4.078 0.300 -3.007 -0.603 2.479 0.059 RESID 47 (G): 0.331 ----- -2.277 0.340 ----- 0.316 RESID 48 (V): -3.368 0.660 -3.130 -1.316 3.138 0.335 RESID 49 (L): 3.423 0.154 -2.023 0.770 1.414 -0.001 RESID 50 (V): 1.816 0.409 -3.522 -0.475 2.228 0.529 RESID 51 (T): -2.835 0.235 -0.994 -0.666 0.190 0.316 RESID 52 (R): 0.381 -0.529 -2.032 2.756 -0.501 0.579 RESID 53 (P): ----- -0.008 -2.977 1.016 -0.079 ----- RESID 54 (D): -5.584 0.013 -2.579 -1.306 -1.455 -0.617 RESID 55 (G): 1.428 ----- -1.355 0.331 ----- 0.500 RESID 56 (T): -0.344 -0.294 -1.406 1.476 -0.730 0.548 RESID 57 (R): -8.647 0.483 -0.553 0.095 2.236 0.109 RESID 58 (V): -6.245 -0.026 -4.132 -1.280 2.576 0.265 RESID 59 (E): -2.063 -0.492 -3.625 1.021 -0.548 0.405 RESID 60 (V): 1.478 0.105 -2.634 -0.622 1.781 0.431 RESID 61 (H): -3.346 0.473 -2.813 -0.250 -0.288 -0.114 RESID 62 (L): -3.010 0.348 -1.465 -0.217 1.548 0.339 RESID 63 (D): 0.164 -0.465 -3.943 0.123 -0.303 0.318 RESID 64 (R): -3.073 -0.714 -3.774 -0.331 -0.422 -0.385 RESID 65 (D): 1.975 -0.114 -3.406 0.509 -1.492 -0.754 RESID 66 (F): -2.845 -0.467 -3.115 1.084 -2.573 0.213 RESID 67 (R): -0.656 -0.240 -0.902 1.460 -1.877 0.002 RESID 68 (V): -1.183 -0.059 -1.688 0.795 0.127 0.044 RESID 69 (L): -0.590 0.002 -2.622 -0.894 0.504 0.008 RESID 70 (D): -0.525 -0.235 -2.117 0.121 -2.245 0.118 RESID 71 (T): -5.251 0.283 -1.856 -1.318 0.637 -0.204 RESID 72 (E): -2.886 0.027 -2.988 0.504 0.138 0.460 RESID 73 (P): ----- -0.254 -1.386 0.925 1.627 ----- RESID 74 (A): -2.643 0.106 -1.942 0.324 0.121 0.080 RESID 75 (D): -6.156 -0.059 -1.802 0.453 0.864 -0.179 RESID 76 (G): -2.969 ----- -1.333 0.707 ----- 0.408 RESID 77 (D): 0.772 0.050 -2.012 -0.184 0.129 -0.090 RESID 78 (G): 1.578 ----- -1.761 0.831 ----- 0.198 RESID 79 (G): -0.609 ----- -1.960 -0.284 ----- 0.379 RESID 80 (L): -0.476 -0.400 -2.441 0.840 -0.106 -0.051 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 74 Average Difference: 1.283 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 91 Average Difference: 0.059 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 2.437 ppm Count: 77 Average Difference: 2.276 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 79 Average Difference: -0.242 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 67 Average Difference: -0.193 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 74 Average Difference: -0.131 +/- 0.426 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.810 -0.471 RESID 2 (A): CA 52.220 52.220 52.201 0.019 RESID 2 (A): CB 19.484 19.484 20.313 -0.829 RESID 3 (M): N 119.476 119.476 121.688 -2.212 RESID 3 (M): HA 4.381 4.381 4.613 -0.232 RESID 3 (M): C 173.043 173.043 176.845 -3.802 RESID 3 (M): CA 55.337 55.337 54.483 0.854 RESID 3 (M): CB 33.034 33.034 33.774 -0.740 RESID 3 (M): H 8.451 8.451 8.355 0.096 RESID 4 (A): N 125.085 125.085 124.329 0.756 RESID 4 (A): HA 4.260 4.260 3.990 0.270 RESID 4 (A): C 174.773 174.773 175.877 -1.104 RESID 4 (A): CA 52.486 52.486 51.438 1.048 RESID 4 (A): CB 19.360 19.360 16.680 2.680 RESID 4 (A): H 8.261 8.261 7.914 0.347 RESID 5 (F): N 119.233 119.233 119.554 -0.321 RESID 5 (F): HA 4.585 4.585 4.563 0.022 RESID 5 (F): C 172.996 172.996 174.608 -1.612 RESID 5 (F): CA 57.578 57.578 57.542 0.036 RESID 5 (F): CB 39.352 39.352 39.141 0.211 RESID 5 (F): H 8.251 8.251 7.757 0.494 RESID 6 (D): N 121.737 121.737 120.585 1.152 RESID 6 (D): HA 4.590 4.590 4.686 -0.096 RESID 6 (D): C 173.991 173.991 176.620 -2.629 RESID 6 (D): CA 54.284 54.284 53.874 0.410 RESID 6 (D): CB 41.364 41.364 42.025 -0.661 RESID 6 (D): H 8.289 8.289 8.103 0.186 RESID 7 (G): N 109.196 109.196 107.327 1.869 RESID 7 (G): C 171.859 171.859 173.068 -1.209 RESID 7 (G): CA 45.493 45.493 44.555 0.938 RESID 7 (G): H 8.061 8.061 7.711 0.350 RESID 8 (E): N 120.473 120.473 119.122 1.351 RESID 8 (E): HA 4.308 4.308 4.657 -0.349 RESID 8 (E): C 173.802 173.802 176.001 -2.199 RESID 8 (E): CA 56.572 56.572 54.097 2.475 RESID 8 (E): CB 30.369 30.369 31.922 -1.553 RESID 8 (E): H 8.245 8.245 9.112 -0.867 RESID 9 (D): N 120.765 120.765 118.872 1.893 RESID 9 (D): HA 4.648 4.648 4.607 0.041 RESID 9 (D): C 173.446 173.446 176.693 -3.247 RESID 9 (D): CA 54.351 54.351 55.337 -0.986 RESID 9 (D): CB 41.407 41.407 40.983 0.424 RESID 9 (D): H 8.404 8.404 8.530 -0.126 RESID 10 (E): N 120.972 120.972 120.412 0.560 RESID 10 (E): HA 4.363 4.363 4.412 -0.049 RESID 10 (E): C 173.802 173.802 175.700 -1.898 RESID 10 (E): CA 56.459 56.459 55.797 0.662 RESID 10 (E): CB 30.750 30.750 29.206 1.544 RESID 10 (E): H 8.184 8.184 8.335 -0.151 RESID 11 (V): N 123.292 123.292 126.913 -3.621 RESID 11 (V): HA 4.252 4.252 4.016 0.236 RESID 11 (V): C 173.612 173.612 176.308 -2.696 RESID 11 (V): CA 62.249 62.249 63.382 -1.133 RESID 11 (V): CB 32.574 32.574 30.818 1.756 RESID 11 (V): H 8.357 8.357 8.459 -0.102 RESID 12 (T): N 118.143 118.143 120.777 -2.634 RESID 12 (T): HA 4.502 4.502 4.455 0.047 RESID 12 (T): C 172.238 172.238 174.129 -1.891 RESID 12 (T): CA 61.121 61.121 61.014 0.107 RESID 12 (T): CB 70.673 70.673 69.065 1.608 RESID 12 (T): H 8.466 8.466 8.267 0.199 RESID 13 (G): N 109.939 109.939 109.380 0.559 RESID 13 (G): C 170.461 170.461 172.219 -1.758 RESID 13 (G): CA 45.548 45.548 44.999 0.549 RESID 13 (G): H 8.542 8.542 7.385 1.157 RESID 14 (P): HA 4.384 4.384 4.459 -0.075 RESID 14 (P): C 176.147 176.147 177.770 -1.623 RESID 14 (P): CA 64.374 64.374 64.198 0.176 RESID 14 (P): CB 32.120 32.120 32.578 -0.458 RESID 15 (D): N 119.623 119.623 118.139 1.484 RESID 15 (D): HA 4.363 4.363 4.514 -0.151 RESID 15 (D): C 174.749 174.749 178.040 -3.291 RESID 15 (D): CA 56.448 56.448 56.815 -0.367 RESID 15 (D): CB 40.402 40.402 39.472 0.930 RESID 15 (D): H 8.379 8.379 8.697 -0.318 RESID 16 (A): N 122.831 122.831 122.557 0.274 RESID 16 (A): HA 3.837 3.837 4.137 -0.300 RESID 16 (A): C 176.763 176.763 179.497 -2.734 RESID 16 (A): CA 55.413 55.413 55.463 -0.050 RESID 16 (A): CB 17.683 17.683 18.371 -0.688 RESID 16 (A): H 8.060 8.060 8.360 -0.300 RESID 17 (D): N 117.128 117.128 117.549 -0.421 RESID 17 (D): HA 4.351 4.351 4.344 0.007 RESID 17 (D): C 176.905 176.905 178.357 -1.452 RESID 17 (D): CA 57.341 57.341 56.922 0.419 RESID 17 (D): CB 40.113 40.113 40.836 -0.723 RESID 17 (D): H 7.846 7.846 7.966 -0.120 RESID 18 (R): N 121.742 121.742 118.869 2.873 RESID 18 (R): HA 3.730 3.730 3.986 -0.256 RESID 18 (R): C 176.550 176.550 178.723 -2.173 RESID 18 (R): CA 58.919 58.919 58.251 0.668 RESID 18 (R): CB 29.390 29.390 29.571 -0.181 RESID 18 (R): H 7.680 7.680 7.603 0.077 RESID 19 (A): N 122.839 122.839 121.657 1.182 RESID 19 (A): HA 3.867 3.867 4.246 -0.379 RESID 19 (A): C 176.550 176.550 179.124 -2.574 RESID 19 (A): CA 54.996 54.996 54.571 0.425 RESID 19 (A): CB 17.551 17.551 18.867 -1.317 RESID 19 (A): H 8.000 8.000 8.440 -0.440 RESID 20 (R): N 117.069 117.069 119.887 -2.818 RESID 20 (R): HA 3.607 3.607 4.030 -0.423 RESID 20 (R): C 175.176 175.176 178.087 -2.911 RESID 20 (R): CA 61.222 61.222 59.179 2.043 RESID 20 (R): CB 30.369 30.369 30.268 0.101 RESID 20 (R): H 8.353 8.353 8.443 -0.090 RESID 21 (A): N 119.280 119.280 120.813 -1.533 RESID 21 (A): HA 4.037 4.037 4.045 -0.008 RESID 21 (A): C 177.900 177.900 178.577 -0.677 RESID 21 (A): CA 54.699 54.699 54.693 0.006 RESID 21 (A): CB 17.851 17.851 18.325 -0.474 RESID 21 (A): H 7.652 7.652 7.574 0.077 RESID 22 (A): N 120.091 120.091 120.135 -0.044 RESID 22 (A): HA 4.149 4.149 4.159 -0.010 RESID 22 (A): C 177.900 177.900 179.698 -1.798 RESID 22 (A): CA 54.336 54.336 54.013 0.323 RESID 22 (A): CB 19.402 19.402 18.377 1.025 RESID 22 (A): H 7.689 7.689 7.246 0.443 RESID 23 (A): N 119.943 119.943 122.112 -2.169 RESID 23 (A): HA 3.965 3.965 4.014 -0.049 RESID 23 (A): C 176.360 176.360 179.227 -2.867 RESID 23 (A): CA 55.272 55.272 54.967 0.305 RESID 23 (A): CB 19.360 19.360 18.133 1.227 RESID 23 (A): H 8.240 8.240 7.973 0.267 RESID 24 (V): N 112.340 112.340 117.196 -4.856 RESID 24 (V): HA 3.725 3.725 3.641 0.084 RESID 24 (V): C 175.768 175.768 177.515 -1.747 RESID 24 (V): CA 65.052 65.052 66.578 -1.526 RESID 24 (V): CB 31.375 31.375 31.688 -0.313 RESID 24 (V): H 7.868 7.868 7.614 0.254 RESID 25 (Q): N 119.112 119.112 115.458 3.654 RESID 25 (Q): HA 4.039 4.039 4.240 -0.201 RESID 25 (Q): C 174.607 174.607 176.746 -2.139 RESID 25 (Q): CA 58.030 58.030 56.624 1.406 RESID 25 (Q): CB 28.462 28.462 28.752 -0.290 RESID 25 (Q): H 7.323 7.323 7.591 -0.268 RESID 26 (A): N 118.209 118.209 121.129 -2.920 RESID 26 (A): HA 4.313 4.313 4.369 -0.056 RESID 26 (A): C 174.583 174.583 177.603 -3.020 RESID 26 (A): CA 52.677 52.677 52.884 -0.207 RESID 26 (A): CB 19.751 19.751 19.891 -0.140 RESID 26 (A): H 7.212 7.212 7.386 -0.174 RESID 27 (V): N 119.112 119.112 119.931 -0.819 RESID 27 (V): HA 4.291 4.291 4.414 -0.123 RESID 27 (V): CA 58.752 58.752 58.984 -0.232 RESID 27 (V): CB 32.840 32.840 34.010 -1.170 RESID 27 (V): H 7.312 7.312 7.680 -0.368 RESID 28 (P): HA 4.378 4.378 4.472 -0.094 RESID 28 (P): C 176.147 176.147 176.790 -0.643 RESID 28 (P): CA 64.090 64.090 63.037 1.053 RESID 28 (P): CB 31.579 31.579 30.200 1.379 RESID 29 (G): N 112.612 112.612 113.956 -1.344 RESID 29 (G): C 172.617 172.617 174.430 -1.813 RESID 29 (G): CA 45.210 45.210 45.181 0.028 RESID 29 (G): H 8.794 8.794 8.096 0.698 RESID 30 (G): N 107.549 107.549 107.607 -0.058 RESID 30 (G): C 169.514 169.514 173.372 -3.858 RESID 30 (G): CA 44.877 44.877 43.779 1.098 RESID 30 (G): H 8.746 8.746 7.507 1.239 RESID 31 (T): N 114.195 114.195 117.523 -3.328 RESID 31 (T): HA 4.523 4.523 4.432 0.091 RESID 31 (T): C 171.267 171.267 173.558 -2.291 RESID 31 (T): CA 61.258 61.258 62.092 -0.834 RESID 31 (T): CB 70.713 70.713 69.853 0.860 RESID 31 (T): H 8.442 8.442 8.612 -0.170 RESID 32 (A): N 130.398 130.398 130.023 0.375 RESID 32 (A): HA 4.605 4.605 4.644 -0.039 RESID 32 (A): C 173.991 173.991 176.599 -2.608 RESID 32 (A): CA 51.857 51.857 51.223 0.634 RESID 32 (A): CB 20.478 20.478 20.121 0.357 RESID 32 (A): H 9.130 9.130 8.655 0.475 RESID 33 (G): N 112.887 112.887 111.840 1.047 RESID 33 (G): C 170.295 170.295 173.436 -3.141 RESID 33 (G): CA 44.830 44.830 44.110 0.720 RESID 33 (G): H 8.774 8.774 7.949 0.825 RESID 34 (E): N 127.346 127.346 119.407 7.939 RESID 34 (E): HA 4.100 4.100 4.171 -0.071 RESID 34 (E): C 172.641 172.641 176.449 -3.808 RESID 34 (E): CA 57.894 57.894 57.311 0.583 RESID 34 (E): CB 30.452 30.452 29.878 0.574 RESID 34 (E): H 8.977 8.977 8.479 0.498 RESID 35 (V): N 122.148 122.148 120.199 1.949 RESID 35 (V): HA 4.863 4.863 4.265 0.598 RESID 35 (V): C 172.664 172.664 175.380 -2.716 RESID 35 (V): CA 60.295 60.295 60.391 -0.096 RESID 35 (V): CB 34.166 34.166 33.901 0.265 RESID 35 (V): H 8.439 8.439 7.891 0.548 RESID 36 (E): N 127.230 127.230 121.208 6.022 RESID 36 (E): HA 5.007 5.007 4.846 0.161 RESID 36 (E): C 173.778 173.778 176.489 -2.711 RESID 36 (E): CA 54.084 54.084 54.201 -0.117 RESID 36 (E): CB 32.574 32.574 32.563 0.011 RESID 36 (E): H 9.528 9.528 8.346 1.182 RESID 37 (T): N 116.129 116.129 114.711 1.418 RESID 37 (T): HA 4.611 4.611 4.464 0.147 RESID 37 (T): C 171.835 171.835 175.422 -3.587 RESID 37 (T): CA 61.444 61.444 61.606 -0.162 RESID 37 (T): CB 69.710 69.710 69.657 0.053 RESID 37 (T): H 8.642 8.642 8.549 0.093 RESID 38 (E): N 123.135 123.135 125.906 -2.771 RESID 38 (E): HA 4.471 4.471 4.427 0.044 RESID 38 (E): C 173.422 173.422 176.041 -2.619 RESID 38 (E): CA 55.160 55.160 55.528 -0.368 RESID 38 (E): CB 30.717 30.717 29.061 1.656 RESID 38 (E): H 7.672 7.672 8.534 -0.862 RESID 39 (T): N 113.601 113.601 119.339 -5.738 RESID 39 (T): HA 4.414 4.414 4.069 0.345 RESID 39 (T): C 172.427 172.427 175.299 -2.872 RESID 39 (T): CA 61.259 61.259 64.304 -3.045 RESID 39 (T): CB 69.907 69.907 68.784 1.123 RESID 39 (T): H 8.282 8.282 8.055 0.227 RESID 40 (G): N 111.108 111.108 115.235 -4.127 RESID 40 (G): C 171.456 171.456 174.380 -2.924 RESID 40 (G): CA 44.820 44.820 44.682 0.138 RESID 40 (G): H 8.263 8.263 8.759 -0.496 RESID 41 (E): N 120.424 120.424 121.947 -1.523 RESID 41 (E): HA 4.244 4.244 4.526 -0.282 RESID 41 (E): C 174.560 174.560 176.875 -2.315 RESID 41 (E): CA 56.391 56.391 55.824 0.567 RESID 41 (E): CB 30.065 30.065 30.247 -0.182 RESID 41 (E): H 8.408 8.408 7.721 0.687 RESID 42 (G): N 110.637 110.637 110.581 0.056 RESID 42 (G): C 171.101 171.101 174.521 -3.420 RESID 42 (G): CA 45.273 45.273 45.605 -0.332 RESID 42 (G): H 8.342 8.342 8.609 -0.267 RESID 43 (A): N 122.114 122.114 123.818 -1.704 RESID 43 (A): HA 4.140 4.140 4.307 -0.167 RESID 43 (A): C 175.365 175.365 177.573 -2.208 RESID 43 (A): CA 52.690 52.690 52.449 0.241 RESID 43 (A): CB 19.473 19.473 19.296 0.177 RESID 43 (A): H 8.156 8.156 7.768 0.388 RESID 44 (A): N 120.032 120.032 121.468 -1.436 RESID 44 (A): HA 3.930 3.930 4.467 -0.537 RESID 44 (A): C 173.233 173.233 176.903 -3.670 RESID 44 (A): CA 52.735 52.735 51.771 0.964 RESID 44 (A): CB 18.757 18.757 18.177 0.580 RESID 44 (A): H 7.816 7.816 7.904 -0.088 RESID 45 (A): N 124.258 124.258 127.183 -2.925 RESID 45 (A): HA 4.342 4.342 4.138 0.204 RESID 45 (A): C 174.583 174.583 176.663 -2.080 RESID 45 (A): CA 52.358 52.358 52.979 -0.621 RESID 45 (A): CB 21.297 21.297 20.264 1.033 RESID 45 (A): H 8.841 8.841 7.819 1.022 RESID 46 (Y): N 114.162 114.162 115.976 -1.814 RESID 46 (Y): HA 5.486 5.486 4.593 0.893 RESID 46 (Y): C 172.048 172.048 174.351 -2.303 RESID 46 (Y): CA 55.954 55.954 57.247 -1.293 RESID 46 (Y): CB 43.586 43.586 41.421 2.165 RESID 46 (Y): H 7.997 7.997 7.854 0.143 RESID 47 (G): N 110.989 110.989 109.639 1.350 RESID 47 (G): C 170.106 170.106 172.974 -2.868 RESID 47 (G): CA 44.471 44.471 44.350 0.121 RESID 47 (G): H 9.216 9.216 8.468 0.748 RESID 48 (V): N 123.795 123.795 127.157 -3.362 RESID 48 (V): HA 4.883 4.883 4.305 0.578 RESID 48 (V): C 172.072 172.072 175.002 -2.930 RESID 48 (V): CA 60.270 60.270 61.189 -0.919 RESID 48 (V): CB 35.361 35.361 31.744 3.617 RESID 48 (V): H 9.074 9.074 8.696 0.378 RESID 49 (L): N 130.018 130.018 127.910 2.108 RESID 49 (L): HA 4.737 4.737 5.171 -0.434 RESID 49 (L): C 173.802 173.802 176.095 -2.293 RESID 49 (L): CA 55.068 55.068 53.948 1.120 RESID 49 (L): CB 42.259 42.259 42.093 0.166 RESID 49 (L): H 8.421 8.421 8.458 -0.037 RESID 50 (V): N 128.320 128.320 119.036 9.284 RESID 50 (V): HA 4.685 4.685 4.895 -0.210 RESID 50 (V): C 172.214 172.214 175.549 -3.335 RESID 50 (V): CA 61.084 61.084 59.485 1.599 RESID 50 (V): CB 34.404 34.404 33.135 1.270 RESID 50 (V): H 9.528 9.528 9.129 0.399 RESID 51 (T): N 122.714 122.714 124.763 -2.049 RESID 51 (T): HA 4.842 4.842 4.735 0.107 RESID 51 (T): C 172.735 172.735 174.303 -1.568 RESID 51 (T): CA 61.959 61.959 62.598 -0.639 RESID 51 (T): CB 69.461 69.461 68.754 0.707 RESID 51 (T): H 8.743 8.743 9.168 -0.425 RESID 52 (R): N 127.522 127.522 127.640 -0.118 RESID 52 (R): HA 4.231 4.231 4.422 -0.191 RESID 52 (R): C 173.612 173.612 175.947 -2.335 RESID 52 (R): CA 56.270 56.270 55.586 0.684 RESID 52 (R): CB 29.884 29.884 29.674 0.210 RESID 52 (R): H 9.404 9.404 8.283 1.121 RESID 53 (P): HA 4.350 4.350 4.333 0.017 RESID 53 (P): C 173.825 173.825 176.804 -2.979 RESID 53 (P): CA 65.415 65.415 64.692 0.723 RESID 53 (P): CB 31.579 31.579 31.606 -0.027 RESID 54 (D): N 112.927 112.927 116.750 -3.823 RESID 54 (D): HA 4.486 4.486 4.485 0.001 RESID 54 (D): C 174.583 174.583 177.294 -2.711 RESID 54 (D): CA 53.197 53.197 54.541 -1.344 RESID 54 (D): CB 39.746 39.746 41.225 -1.479 RESID 54 (D): H 7.299 7.299 7.939 -0.640 RESID 55 (G): N 108.870 108.870 106.250 2.620 RESID 55 (G): C 172.427 172.427 174.070 -1.643 RESID 55 (G): CA 45.061 45.061 44.829 0.232 RESID 55 (G): H 8.380 8.380 8.109 0.271 RESID 56 (T): N 114.273 114.273 116.289 -2.016 RESID 56 (T): HA 4.361 4.361 4.297 0.064 RESID 56 (T): C 171.077 171.077 173.259 -2.182 RESID 56 (T): CA 62.478 62.478 61.443 1.035 RESID 56 (T): CB 70.596 70.596 70.267 0.329 RESID 56 (T): H 8.095 8.095 7.472 0.623 RESID 57 (R): N 120.054 120.054 127.338 -7.284 RESID 57 (R): HA 5.420 5.420 4.852 0.568 RESID 57 (R): C 173.612 173.612 174.494 -0.882 RESID 57 (R): CA 55.084 55.084 55.314 -0.230 RESID 57 (R): CB 33.795 33.795 31.598 2.197 RESID 57 (R): H 8.750 8.750 8.769 -0.019 RESID 58 (V): N 121.327 121.327 127.187 -5.860 RESID 58 (V): HA 4.591 4.591 4.200 0.391 RESID 58 (V): C 170.461 170.461 174.252 -3.791 RESID 58 (V): CA 59.657 59.657 61.833 -2.176 RESID 58 (V): CB 35.926 35.926 32.935 2.991 RESID 58 (V): H 9.344 9.344 8.870 0.474 RESID 59 (E): N 125.850 125.850 127.023 -1.173 RESID 59 (E): HA 4.842 4.842 5.176 -0.334 RESID 59 (E): C 172.214 172.214 176.105 -3.891 RESID 59 (E): CA 54.804 54.804 53.748 1.056 RESID 59 (E): CB 30.176 30.176 30.789 -0.613 RESID 59 (E): H 9.145 9.145 8.891 0.254 RESID 60 (V): N 127.522 127.522 126.111 1.411 RESID 60 (V): HA 4.291 4.291 4.067 0.224 RESID 60 (V): C 172.830 172.830 175.559 -2.729 RESID 60 (V): CA 61.313 61.313 61.851 -0.538 RESID 60 (V): CB 33.835 33.835 32.251 1.584 RESID 60 (V): H 9.122 9.122 8.922 0.200 RESID 61 (H): N 124.530 124.530 128.439 -3.909 RESID 61 (H): HA 5.717 5.717 4.967 0.750 RESID 61 (H): C 171.669 171.669 174.294 -2.625 RESID 61 (H): CA 55.041 55.041 56.384 -1.343 RESID 61 (H): CB 30.537 30.537 30.563 -0.026 RESID 61 (H): H 8.702 8.702 8.996 -0.294 RESID 62 (L): N 122.147 122.147 125.371 -3.224 RESID 62 (L): HA 5.711 5.711 5.099 0.612 RESID 62 (L): C 174.583 174.583 175.636 -1.053 RESID 62 (L): CA 52.629 52.629 52.799 -0.170 RESID 62 (L): CB 46.654 46.654 46.060 0.594 RESID 62 (L): H 9.374 9.374 8.943 0.431 RESID 63 (D): N 121.561 121.561 120.658 0.903 RESID 63 (D): HA 4.904 4.904 5.267 -0.363 RESID 63 (D): C 174.583 174.583 178.392 -3.809 RESID 63 (D): CA 52.596 52.596 52.407 0.189 RESID 63 (D): CB 41.940 41.940 43.353 -1.413 RESID 63 (D): H 8.750 8.750 8.615 0.135 RESID 64 (R): N 114.335 114.335 120.410 -6.075 RESID 64 (R): HA 3.704 3.704 4.306 -0.602 RESID 64 (R): C 173.399 173.399 177.764 -4.365 RESID 64 (R): CA 58.043 58.043 60.061 -2.018 RESID 64 (R): CB 29.684 29.684 30.557 -0.873 RESID 64 (R): H 8.282 8.282 8.909 -0.627 RESID 65 (D): N 119.080 119.080 116.968 2.112 RESID 65 (D): HA 4.768 4.768 4.968 -0.200 RESID 65 (D): C 172.451 172.451 175.657 -3.206 RESID 65 (D): CA 54.750 54.750 55.000 -0.250 RESID 65 (D): CB 41.196 41.196 41.156 0.040 RESID 65 (D): H 7.968 7.968 8.143 -0.175 RESID 66 (F): N 112.809 112.809 115.011 -2.202 RESID 66 (F): HA 3.654 3.654 4.042 -0.388 RESID 66 (F): C 171.077 171.077 174.677 -3.600 RESID 66 (F): CA 60.490 60.490 58.900 1.590 RESID 66 (F): CB 34.613 34.613 37.040 -2.427 RESID 66 (F): H 7.959 7.959 7.981 -0.022 RESID 67 (R): N 119.143 119.143 121.055 -1.912 RESID 67 (R): HA 4.433 4.433 4.414 0.019 RESID 67 (R): C 174.583 174.583 175.678 -1.095 RESID 67 (R): CA 55.337 55.337 55.653 -0.316 RESID 67 (R): CB 30.446 30.446 31.647 -1.201 RESID 67 (R): H 8.377 8.377 7.737 0.640 RESID 68 (V): N 123.146 123.146 125.844 -2.698 RESID 68 (V): HA 3.896 3.896 3.937 -0.041 RESID 68 (V): C 174.204 174.204 175.466 -1.262 RESID 68 (V): CA 63.963 63.963 63.663 0.301 RESID 68 (V): CB 31.977 31.977 32.495 -0.518 RESID 68 (V): H 8.567 8.567 8.597 -0.030 RESID 69 (L): N 129.489 129.489 130.017 -0.528 RESID 69 (L): HA 4.423 4.423 4.572 -0.149 RESID 69 (L): C 174.204 174.204 176.802 -2.598 RESID 69 (L): CA 55.394 55.394 56.059 -0.665 RESID 69 (L): CB 43.348 43.348 42.992 0.356 RESID 69 (L): H 9.209 9.209 9.111 0.098 RESID 70 (D): N 115.427 115.427 115.985 -0.558 RESID 70 (D): HA 4.741 4.741 4.914 -0.173 RESID 70 (D): C 171.883 171.883 174.152 -2.269 RESID 70 (D): CA 53.802 53.802 54.032 -0.230 RESID 70 (D): CB 42.525 42.525 44.633 -2.108 RESID 70 (D): H 7.819 7.819 7.753 0.066 RESID 71 (T): N 111.341 111.341 118.987 -7.646 RESID 71 (T): HA 4.976 4.976 4.569 0.407 RESID 71 (T): C 171.077 171.077 173.394 -2.317 RESID 71 (T): CA 60.439 60.439 61.796 -1.357 RESID 71 (T): CB 70.741 70.741 69.001 1.740 RESID 71 (T): H 8.211 8.211 8.401 -0.190 RESID 72 (E): N 122.766 122.766 125.849 -3.083 RESID 72 (E): HA 4.970 4.970 4.897 0.073 RESID 72 (E): C 170.674 170.674 173.829 -3.155 RESID 72 (E): CA 53.416 53.416 52.559 0.857 RESID 72 (E): CB 31.666 31.666 30.738 0.928 RESID 72 (E): H 8.742 8.742 8.277 0.465 RESID 73 (P): HA 4.511 4.511 4.844 -0.333 RESID 73 (P): C 174.228 174.228 176.131 -1.903 RESID 73 (P): CA 63.523 63.523 62.440 1.083 RESID 73 (P): CB 32.110 32.110 32.107 0.003 RESID 74 (A): N 125.873 125.873 127.160 -1.287 RESID 74 (A): HA 4.516 4.516 4.669 -0.153 RESID 74 (A): C 174.394 174.394 175.969 -1.575 RESID 74 (A): CA 51.563 51.563 50.860 0.703 RESID 74 (A): CB 19.854 19.854 21.424 -1.570 RESID 74 (A): H 8.222 8.222 8.036 0.186 RESID 75 (D): N 119.332 119.332 116.969 2.363 RESID 75 (D): HA 4.653 4.653 4.802 -0.149 RESID 75 (D): C 174.204 174.204 176.148 -1.944 RESID 75 (D): CA 54.499 54.499 53.023 1.476 RESID 75 (D): CB 41.711 41.711 42.475 -0.764 RESID 75 (D): H 8.279 8.279 8.352 -0.073 RESID 76 (G): N 109.082 109.082 107.518 1.564 RESID 76 (G): C 171.456 171.456 174.079 -2.623 RESID 76 (G): CA 45.365 45.365 44.877 0.488 RESID 76 (G): H 8.347 8.347 8.343 0.004 RESID 77 (D): N 120.352 120.352 122.325 -1.973 RESID 77 (D): HA 4.653 4.653 4.532 0.121 RESID 77 (D): C 174.560 174.560 177.731 -3.171 RESID 77 (D): CA 54.399 54.399 54.630 -0.231 RESID 77 (D): CB 41.596 41.596 41.415 0.181 RESID 77 (D): H 8.316 8.316 8.365 -0.049 RESID 78 (G): N 109.638 109.638 109.308 0.330 RESID 78 (G): C 172.427 172.427 175.219 -2.792 RESID 78 (G): CA 45.664 45.664 44.991 0.673 RESID 78 (G): H 8.473 8.473 8.487 -0.014 RESID 79 (G): N 108.935 108.935 110.899 -1.964 RESID 79 (G): C 171.646 171.646 174.416 -2.770 RESID 79 (G): CA 45.046 45.046 44.781 0.265 RESID 79 (G): H 8.380 8.380 8.195 0.185 RESID 80 (L): N 121.761 121.761 126.119 -4.358 RESID 80 (L): HA 4.381 4.381 4.439 -0.058 RESID 80 (L): C 174.204 174.204 176.919 -2.715 RESID 80 (L): CA 55.185 55.185 55.367 -0.182 RESID 80 (L): CB 42.549 42.549 41.258 1.291 RESID 80 (L): H 8.127 8.127 8.142 -0.015 N HA C CA CB H RESID 3 (M): -2.212 -0.232 -3.802 0.854 -0.740 0.096 RESID 4 (A): 0.756 0.270 -1.104 1.048 2.680 0.347 RESID 5 (F): -0.321 0.022 -1.612 0.036 0.211 0.494 RESID 6 (D): 1.152 -0.096 -2.629 0.410 -0.661 0.186 RESID 7 (G): 1.869 ----- -1.209 0.938 ----- 0.350 RESID 8 (E): 1.351 -0.349 -2.199 2.475 -1.553 -0.867 RESID 9 (D): 1.893 0.041 -3.247 -0.986 0.424 -0.126 RESID 10 (E): 0.560 -0.049 -1.898 0.662 1.544 -0.151 RESID 11 (V): -3.621 0.236 -2.696 -1.133 1.756 -0.102 RESID 12 (T): -2.634 0.047 -1.891 0.107 1.608 0.199 RESID 13 (G): 0.559 ----- -1.758 0.549 ----- 1.157 RESID 14 (P): ----- -0.075 -1.623 0.176 -0.458 ----- RESID 15 (D): 1.484 -0.151 -3.291 -0.367 0.930 -0.318 RESID 16 (A): 0.274 -0.300 -2.734 -0.050 -0.688 -0.300 RESID 17 (D): -0.421 0.007 -1.452 0.419 -0.723 -0.120 RESID 18 (R): 2.873 -0.256 -2.173 0.668 -0.181 0.077 RESID 19 (A): 1.182 -0.379 -2.574 0.425 -1.317 -0.440 RESID 20 (R): -2.818 -0.423 -2.911 2.043 0.101 -0.090 RESID 21 (A): -1.533 -0.008 -0.677 0.006 -0.474 0.077 RESID 22 (A): -0.044 -0.010 -1.798 0.323 1.025 0.443 RESID 23 (A): -2.169 -0.049 -2.867 0.305 1.227 0.267 RESID 24 (V): -4.856 0.084 -1.747 -1.526 -0.313 0.254 RESID 25 (Q): 3.654 -0.201 -2.139 1.406 -0.290 -0.268 RESID 26 (A): -2.920 -0.056 -3.020 -0.207 -0.140 -0.174 RESID 27 (V): -0.819 -0.123 ----- -0.232 -1.170 -0.368 RESID 28 (P): ----- -0.094 -0.643 1.053 1.379 ----- RESID 29 (G): -1.344 ----- -1.813 0.028 ----- 0.698 RESID 30 (G): -0.058 ----- -3.858 1.098 ----- 1.239 RESID 31 (T): -3.328 0.091 -2.291 -0.834 0.860 -0.170 RESID 32 (A): 0.375 -0.039 -2.608 0.634 0.357 0.475 RESID 33 (G): 1.047 ----- -3.141 0.720 ----- 0.825 RESID 34 (E): 7.939 -0.071 -3.808 0.583 0.574 0.498 RESID 35 (V): 1.949 0.598 -2.716 -0.096 0.265 0.548 RESID 36 (E): 6.022 0.161 -2.711 -0.117 0.011 1.182 RESID 37 (T): 1.418 0.147 -3.587 -0.162 0.053 0.093 RESID 38 (E): -2.771 0.044 -2.619 -0.368 1.656 -0.862 RESID 39 (T): -5.738 0.345 -2.872 -3.045 1.123 0.227 RESID 40 (G): -4.127 ----- -2.924 0.138 ----- -0.496 RESID 41 (E): -1.523 -0.282 -2.315 0.567 -0.182 0.687 RESID 42 (G): 0.056 ----- -3.420 -0.332 ----- -0.267 RESID 43 (A): -1.704 -0.167 -2.208 0.241 0.177 0.388 RESID 44 (A): -1.436 -0.537 -3.670 0.964 0.580 -0.088 RESID 45 (A): -2.925 0.204 -2.080 -0.621 1.033 1.022 RESID 46 (Y): -1.814 0.893 -2.303 -1.293 2.165 0.143 RESID 47 (G): 1.350 ----- -2.868 0.121 ----- 0.748 RESID 48 (V): -3.362 0.578 -2.930 -0.919 3.617 0.378 RESID 49 (L): 2.108 -0.434 -2.293 1.120 0.166 -0.037 RESID 50 (V): 9.284 -0.210 -3.335 1.599 1.270 0.399 RESID 51 (T): -2.049 0.107 -1.568 -0.639 0.707 -0.425 RESID 52 (R): -0.118 -0.191 -2.335 0.684 0.210 1.121 RESID 53 (P): ----- 0.017 -2.979 0.723 -0.027 ----- RESID 54 (D): -3.823 0.001 -2.711 -1.344 -1.479 -0.640 RESID 55 (G): 2.620 ----- -1.643 0.232 ----- 0.271 RESID 56 (T): -2.016 0.064 -2.182 1.035 0.329 0.623 RESID 57 (R): -7.284 0.568 -0.882 -0.230 2.197 -0.019 RESID 58 (V): -5.860 0.391 -3.791 -2.176 2.991 0.474 RESID 59 (E): -1.173 -0.334 -3.891 1.056 -0.613 0.254 RESID 60 (V): 1.411 0.224 -2.729 -0.538 1.584 0.200 RESID 61 (H): -3.909 0.750 -2.625 -1.343 -0.026 -0.294 RESID 62 (L): -3.224 0.612 -1.053 -0.170 0.594 0.431 RESID 63 (D): 0.903 -0.363 -3.809 0.189 -1.413 0.135 RESID 64 (R): -6.075 -0.602 -4.365 -2.018 -0.873 -0.627 RESID 65 (D): 2.112 -0.200 -3.206 -0.250 0.040 -0.175 RESID 66 (F): -2.202 -0.388 -3.600 1.590 -2.427 -0.022 RESID 67 (R): -1.912 0.019 -1.095 -0.316 -1.201 0.640 RESID 68 (V): -2.698 -0.041 -1.262 0.301 -0.518 -0.030 RESID 69 (L): -0.528 -0.149 -2.598 -0.665 0.356 0.098 RESID 70 (D): -0.558 -0.173 -2.269 -0.230 -2.108 0.066 RESID 71 (T): -7.646 0.407 -2.317 -1.357 1.740 -0.190 RESID 72 (E): -3.083 0.073 -3.155 0.857 0.928 0.465 RESID 73 (P): ----- -0.333 -1.903 1.083 0.003 ----- RESID 74 (A): -1.287 -0.153 -1.575 0.703 -1.570 0.186 RESID 75 (D): 2.363 -0.149 -1.944 1.476 -0.764 -0.073 RESID 76 (G): 1.564 ----- -2.623 0.488 ----- 0.004 RESID 77 (D): -1.973 0.121 -3.171 -0.231 0.181 -0.049 RESID 78 (G): 0.330 ----- -2.792 0.673 ----- -0.014 RESID 79 (G): -1.964 ----- -2.770 0.265 ----- 0.185 RESID 80 (L): -4.358 -0.058 -2.715 -0.182 1.291 -0.015 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 74 Average Difference: 0.781 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 91 Average Difference: 0.003 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 2.622 ppm Count: 77 Average Difference: 2.489 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 79 Average Difference: -0.115 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 67 Average Difference: -0.257 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 74 Average Difference: -0.146 +/- 0.450 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.339 4.339 4.921 -0.582 RESID 2 (A): CA 52.220 52.220 51.597 0.623 RESID 2 (A): CB 19.484 19.484 20.102 -0.619 RESID 3 (M): N 119.476 119.476 121.261 -1.785 RESID 3 (M): HA 4.381 4.381 4.518 -0.137 RESID 3 (M): C 173.043 173.043 176.500 -3.457 RESID 3 (M): CA 55.337 55.337 54.802 0.535 RESID 3 (M): CB 33.034 33.034 33.553 -0.520 RESID 3 (M): H 8.451 8.451 8.388 0.063 RESID 4 (A): N 125.085 125.085 124.766 0.319 RESID 4 (A): HA 4.260 4.260 4.037 0.223 RESID 4 (A): C 174.773 174.773 175.153 -0.380 RESID 4 (A): CA 52.486 52.486 51.757 0.729 RESID 4 (A): CB 19.360 19.360 16.518 2.842 RESID 4 (A): H 8.261 8.261 8.356 -0.095 RESID 5 (F): N 119.233 119.233 121.402 -2.169 RESID 5 (F): HA 4.585 4.585 4.633 -0.048 RESID 5 (F): C 172.996 172.996 174.456 -1.460 RESID 5 (F): CA 57.578 57.578 57.791 -0.214 RESID 5 (F): CB 39.352 39.352 39.963 -0.611 RESID 5 (F): H 8.251 8.251 7.845 0.406 RESID 6 (D): N 121.737 121.737 123.136 -1.399 RESID 6 (D): HA 4.590 4.590 4.769 -0.179 RESID 6 (D): C 173.991 173.991 176.163 -2.172 RESID 6 (D): CA 54.284 54.284 53.771 0.513 RESID 6 (D): CB 41.364 41.364 42.046 -0.682 RESID 6 (D): H 8.289 8.289 8.326 -0.037 RESID 7 (G): N 109.196 109.196 108.950 0.246 RESID 7 (G): C 171.859 171.859 173.453 -1.594 RESID 7 (G): CA 45.493 45.493 44.745 0.748 RESID 7 (G): H 8.061 8.061 8.040 0.021 RESID 8 (E): N 120.473 120.473 121.623 -1.150 RESID 8 (E): HA 4.308 4.308 4.361 -0.053 RESID 8 (E): C 173.802 173.802 177.096 -3.294 RESID 8 (E): CA 56.572 56.572 56.056 0.516 RESID 8 (E): CB 30.369 30.369 30.872 -0.503 RESID 8 (E): H 8.245 8.245 8.446 -0.201 RESID 9 (D): N 120.765 120.765 126.671 -5.906 RESID 9 (D): HA 4.648 4.648 4.646 0.002 RESID 9 (D): C 173.446 173.446 176.555 -3.109 RESID 9 (D): CA 54.351 54.351 55.654 -1.303 RESID 9 (D): CB 41.407 41.407 40.716 0.691 RESID 9 (D): H 8.404 8.404 8.816 -0.412 RESID 10 (E): N 120.972 120.972 117.567 3.405 RESID 10 (E): HA 4.363 4.363 4.483 -0.120 RESID 10 (E): C 173.802 173.802 176.151 -2.349 RESID 10 (E): CA 56.459 56.459 55.874 0.585 RESID 10 (E): CB 30.750 30.750 30.188 0.562 RESID 10 (E): H 8.184 8.184 8.200 -0.016 RESID 11 (V): N 123.292 123.292 117.288 6.004 RESID 11 (V): HA 4.252 4.252 4.222 0.030 RESID 11 (V): C 173.612 173.612 176.650 -3.038 RESID 11 (V): CA 62.249 62.249 61.466 0.783 RESID 11 (V): CB 32.574 32.574 32.587 -0.012 RESID 11 (V): H 8.357 8.357 7.462 0.895 RESID 12 (T): N 118.143 118.143 112.154 5.989 RESID 12 (T): HA 4.502 4.502 4.398 0.104 RESID 12 (T): C 172.238 172.238 175.823 -3.585 RESID 12 (T): CA 61.121 61.121 62.520 -1.399 RESID 12 (T): CB 70.673 70.673 69.458 1.215 RESID 12 (T): H 8.466 8.466 8.101 0.365 RESID 13 (G): N 109.939 109.939 112.401 -2.462 RESID 13 (G): C 170.461 170.461 173.624 -3.163 RESID 13 (G): CA 45.548 45.548 43.163 2.385 RESID 13 (G): H 8.542 8.542 8.562 -0.020 RESID 14 (P): HA 4.384 4.384 4.300 0.084 RESID 14 (P): C 176.147 176.147 176.545 -0.398 RESID 14 (P): CA 64.374 64.374 64.948 -0.574 RESID 14 (P): CB 32.120 32.120 32.219 -0.099 RESID 15 (D): N 119.623 119.623 116.320 3.303 RESID 15 (D): HA 4.363 4.363 4.608 -0.245 RESID 15 (D): C 174.749 174.749 177.947 -3.198 RESID 15 (D): CA 56.448 56.448 55.244 1.204 RESID 15 (D): CB 40.402 40.402 40.294 0.108 RESID 15 (D): H 8.379 8.379 8.742 -0.363 RESID 16 (A): N 122.831 122.831 123.444 -0.613 RESID 16 (A): HA 3.837 3.837 4.036 -0.199 RESID 16 (A): C 176.763 176.763 178.587 -1.824 RESID 16 (A): CA 55.413 55.413 54.987 0.426 RESID 16 (A): CB 17.683 17.683 18.332 -0.649 RESID 16 (A): H 8.060 8.060 7.873 0.187 RESID 17 (D): N 117.128 117.128 118.595 -1.467 RESID 17 (D): HA 4.351 4.351 4.275 0.076 RESID 17 (D): C 176.905 176.905 178.318 -1.413 RESID 17 (D): CA 57.341 57.341 57.901 -0.560 RESID 17 (D): CB 40.113 40.113 40.922 -0.809 RESID 17 (D): H 7.846 7.846 7.862 -0.016 RESID 18 (R): N 121.742 121.742 118.303 3.439 RESID 18 (R): HA 3.730 3.730 4.024 -0.294 RESID 18 (R): C 176.550 176.550 178.121 -1.571 RESID 18 (R): CA 58.919 58.919 58.118 0.801 RESID 18 (R): CB 29.390 29.390 28.791 0.599 RESID 18 (R): H 7.680 7.680 8.251 -0.571 RESID 19 (A): N 122.839 122.839 123.153 -0.314 RESID 19 (A): HA 3.867 3.867 4.059 -0.192 RESID 19 (A): C 176.550 176.550 179.458 -2.908 RESID 19 (A): CA 54.996 54.996 54.877 0.118 RESID 19 (A): CB 17.551 17.551 18.458 -0.907 RESID 19 (A): H 8.000 8.000 7.641 0.359 RESID 20 (R): N 117.069 117.069 118.394 -1.325 RESID 20 (R): HA 3.607 3.607 4.099 -0.492 RESID 20 (R): C 175.176 175.176 177.837 -2.661 RESID 20 (R): CA 61.222 61.222 58.652 2.570 RESID 20 (R): CB 30.369 30.369 29.711 0.658 RESID 20 (R): H 8.353 8.353 8.253 0.100 RESID 21 (A): N 119.280 119.280 121.608 -2.328 RESID 21 (A): HA 4.037 4.037 4.117 -0.080 RESID 21 (A): C 177.900 177.900 179.265 -1.365 RESID 21 (A): CA 54.699 54.699 54.261 0.438 RESID 21 (A): CB 17.851 17.851 18.345 -0.494 RESID 21 (A): H 7.652 7.652 7.857 -0.205 RESID 22 (A): N 120.091 120.091 120.649 -0.558 RESID 22 (A): HA 4.149 4.149 4.110 0.039 RESID 22 (A): C 177.900 177.900 179.330 -1.430 RESID 22 (A): CA 54.336 54.336 54.260 0.076 RESID 22 (A): CB 19.402 19.402 18.423 0.979 RESID 22 (A): H 7.689 7.689 7.896 -0.207 RESID 23 (A): N 119.943 119.943 121.079 -1.136 RESID 23 (A): HA 3.965 3.965 4.147 -0.182 RESID 23 (A): C 176.360 176.360 179.548 -3.188 RESID 23 (A): CA 55.272 55.272 54.340 0.932 RESID 23 (A): CB 19.360 19.360 18.273 1.087 RESID 23 (A): H 8.240 8.240 7.588 0.652 RESID 24 (V): N 112.340 112.340 117.422 -5.082 RESID 24 (V): HA 3.725 3.725 3.690 0.035 RESID 24 (V): C 175.768 175.768 178.177 -2.409 RESID 24 (V): CA 65.052 65.052 65.209 -0.157 RESID 24 (V): CB 31.375 31.375 31.589 -0.214 RESID 24 (V): H 7.868 7.868 7.284 0.584 RESID 25 (Q): N 119.112 119.112 119.029 0.083 RESID 25 (Q): HA 4.039 4.039 4.225 -0.186 RESID 25 (Q): C 174.607 174.607 176.411 -1.804 RESID 25 (Q): CA 58.030 58.030 57.549 0.481 RESID 25 (Q): CB 28.462 28.462 28.348 0.114 RESID 25 (Q): H 7.323 7.323 7.736 -0.413 RESID 26 (A): N 118.209 118.209 120.225 -2.016 RESID 26 (A): HA 4.313 4.313 4.525 -0.212 RESID 26 (A): C 174.583 174.583 175.743 -1.160 RESID 26 (A): CA 52.677 52.677 51.815 0.862 RESID 26 (A): CB 19.751 19.751 20.512 -0.761 RESID 26 (A): H 7.212 7.212 7.751 -0.539 RESID 27 (V): N 119.112 119.112 119.001 0.111 RESID 27 (V): HA 4.291 4.291 4.535 -0.244 RESID 27 (V): CA 58.752 58.752 58.371 0.381 RESID 27 (V): CB 32.840 32.840 35.907 -3.067 RESID 27 (V): H 7.312 7.312 7.099 0.213 RESID 28 (P): HA 4.378 4.378 4.559 -0.181 RESID 28 (P): C 176.147 176.147 177.124 -0.977 RESID 28 (P): CA 64.090 64.090 63.091 0.999 RESID 28 (P): CB 31.579 31.579 30.609 0.970 RESID 29 (G): N 112.612 112.612 113.847 -1.235 RESID 29 (G): C 172.617 172.617 174.333 -1.716 RESID 29 (G): CA 45.210 45.210 45.251 -0.041 RESID 29 (G): H 8.794 8.794 8.116 0.678 RESID 30 (G): N 107.549 107.549 106.954 0.595 RESID 30 (G): C 169.514 169.514 174.271 -4.757 RESID 30 (G): CA 44.877 44.877 44.025 0.852 RESID 30 (G): H 8.746 8.746 7.512 1.234 RESID 31 (T): N 114.195 114.195 118.380 -4.185 RESID 31 (T): HA 4.523 4.523 4.360 0.163 RESID 31 (T): C 171.267 171.267 173.339 -2.072 RESID 31 (T): CA 61.258 61.258 62.857 -1.599 RESID 31 (T): CB 70.713 70.713 68.884 1.829 RESID 31 (T): H 8.442 8.442 8.311 0.131 RESID 32 (A): N 130.398 130.398 130.970 -0.572 RESID 32 (A): HA 4.605 4.605 5.083 -0.478 RESID 32 (A): C 173.991 173.991 176.685 -2.694 RESID 32 (A): CA 51.857 51.857 50.648 1.210 RESID 32 (A): CB 20.478 20.478 21.154 -0.676 RESID 32 (A): H 9.130 9.130 8.432 0.698 RESID 33 (G): N 112.887 112.887 110.751 2.136 RESID 33 (G): C 170.295 170.295 173.488 -3.193 RESID 33 (G): CA 44.830 44.830 43.748 1.082 RESID 33 (G): H 8.774 8.774 8.151 0.623 RESID 34 (E): N 127.346 127.346 119.825 7.521 RESID 34 (E): HA 4.100 4.100 4.133 -0.033 RESID 34 (E): C 172.641 172.641 176.056 -3.415 RESID 34 (E): CA 57.894 57.894 56.804 1.090 RESID 34 (E): CB 30.452 30.452 30.268 0.184 RESID 34 (E): H 8.977 8.977 8.465 0.512 RESID 35 (V): N 122.148 122.148 119.955 2.193 RESID 35 (V): HA 4.863 4.863 4.256 0.607 RESID 35 (V): C 172.664 172.664 175.563 -2.899 RESID 35 (V): CA 60.295 60.295 60.783 -0.488 RESID 35 (V): CB 34.166 34.166 33.880 0.285 RESID 35 (V): H 8.439 8.439 7.865 0.574 RESID 36 (E): N 127.230 127.230 123.454 3.776 RESID 36 (E): HA 5.007 5.007 4.719 0.288 RESID 36 (E): C 173.778 173.778 176.064 -2.286 RESID 36 (E): CA 54.084 54.084 54.781 -0.697 RESID 36 (E): CB 32.574 32.574 32.292 0.282 RESID 36 (E): H 9.528 9.528 8.216 1.312 RESID 37 (T): N 116.129 116.129 121.010 -4.881 RESID 37 (T): HA 4.611 4.611 4.394 0.217 RESID 37 (T): C 171.835 171.835 174.387 -2.552 RESID 37 (T): CA 61.444 61.444 62.560 -1.117 RESID 37 (T): CB 69.710 69.710 68.679 1.031 RESID 37 (T): H 8.642 8.642 8.587 0.055 RESID 38 (E): N 123.135 123.135 126.860 -3.725 RESID 38 (E): HA 4.471 4.471 4.301 0.170 RESID 38 (E): C 173.422 173.422 176.024 -2.602 RESID 38 (E): CA 55.160 55.160 56.748 -1.588 RESID 38 (E): CB 30.717 30.717 30.795 -0.078 RESID 38 (E): H 7.672 7.672 8.031 -0.359 RESID 39 (T): N 113.601 113.601 115.711 -2.110 RESID 39 (T): HA 4.414 4.414 4.442 -0.028 RESID 39 (T): C 172.427 172.427 175.374 -2.947 RESID 39 (T): CA 61.259 61.259 61.356 -0.097 RESID 39 (T): CB 69.907 69.907 69.397 0.510 RESID 39 (T): H 8.282 8.282 8.247 0.035 RESID 40 (G): N 111.108 111.108 111.986 -0.878 RESID 40 (G): C 171.456 171.456 174.088 -2.632 RESID 40 (G): CA 44.820 44.820 44.938 -0.118 RESID 40 (G): H 8.263 8.263 8.673 -0.410 RESID 41 (E): N 120.424 120.424 121.154 -0.730 RESID 41 (E): HA 4.244 4.244 4.572 -0.328 RESID 41 (E): C 174.560 174.560 176.711 -2.151 RESID 41 (E): CA 56.391 56.391 55.761 0.630 RESID 41 (E): CB 30.065 30.065 31.320 -1.255 RESID 41 (E): H 8.408 8.408 7.976 0.432 RESID 42 (G): N 110.637 110.637 109.586 1.051 RESID 42 (G): C 171.101 171.101 174.104 -3.003 RESID 42 (G): CA 45.273 45.273 45.586 -0.313 RESID 42 (G): H 8.342 8.342 8.658 -0.316 RESID 43 (A): N 122.114 122.114 123.321 -1.207 RESID 43 (A): HA 4.140 4.140 4.876 -0.736 RESID 43 (A): C 175.365 175.365 176.893 -1.528 RESID 43 (A): CA 52.690 52.690 51.766 0.924 RESID 43 (A): CB 19.473 19.473 20.702 -1.229 RESID 43 (A): H 8.156 8.156 8.230 -0.074 RESID 44 (A): N 120.032 120.032 122.714 -2.682 RESID 44 (A): HA 3.930 3.930 4.730 -0.800 RESID 44 (A): C 173.233 173.233 176.612 -3.379 RESID 44 (A): CA 52.735 52.735 52.141 0.594 RESID 44 (A): CB 18.757 18.757 18.516 0.241 RESID 44 (A): H 7.816 7.816 8.580 -0.764 RESID 45 (A): N 124.258 124.258 125.776 -1.518 RESID 45 (A): HA 4.342 4.342 4.687 -0.345 RESID 45 (A): C 174.583 174.583 176.076 -1.493 RESID 45 (A): CA 52.358 52.358 51.236 1.122 RESID 45 (A): CB 21.297 21.297 20.932 0.365 RESID 45 (A): H 8.841 8.841 8.516 0.325 RESID 46 (Y): N 114.162 114.162 117.056 -2.894 RESID 46 (Y): HA 5.486 5.486 4.892 0.594 RESID 46 (Y): C 172.048 172.048 174.457 -2.409 RESID 46 (Y): CA 55.954 55.954 56.842 -0.888 RESID 46 (Y): CB 43.586 43.586 41.868 1.718 RESID 46 (Y): H 7.997 7.997 7.571 0.426 RESID 47 (G): N 110.989 110.989 110.407 0.582 RESID 47 (G): C 170.106 170.106 172.455 -2.349 RESID 47 (G): CA 44.471 44.471 43.995 0.476 RESID 47 (G): H 9.216 9.216 9.168 0.048 RESID 48 (V): N 123.795 123.795 126.830 -3.035 RESID 48 (V): HA 4.883 4.883 4.218 0.665 RESID 48 (V): C 172.072 172.072 175.031 -2.959 RESID 48 (V): CA 60.270 60.270 61.528 -1.258 RESID 48 (V): CB 35.361 35.361 33.038 2.322 RESID 48 (V): H 9.074 9.074 8.775 0.299 RESID 49 (L): N 130.018 130.018 127.023 2.995 RESID 49 (L): HA 4.737 4.737 4.788 -0.051 RESID 49 (L): C 173.802 173.802 175.462 -1.660 RESID 49 (L): CA 55.068 55.068 54.347 0.721 RESID 49 (L): CB 42.259 42.259 42.207 0.052 RESID 49 (L): H 8.421 8.421 8.674 -0.253 RESID 50 (V): N 128.320 128.320 125.471 2.849 RESID 50 (V): HA 4.685 4.685 4.503 0.182 RESID 50 (V): C 172.214 172.214 175.410 -3.196 RESID 50 (V): CA 61.084 61.084 60.745 0.339 RESID 50 (V): CB 34.404 34.404 33.274 1.130 RESID 50 (V): H 9.528 9.528 9.184 0.344 RESID 51 (T): N 122.714 122.714 125.352 -2.638 RESID 51 (T): HA 4.842 4.842 4.884 -0.042 RESID 51 (T): C 172.735 172.735 173.730 -0.995 RESID 51 (T): CA 61.959 61.959 62.084 -0.125 RESID 51 (T): CB 69.461 69.461 68.835 0.626 RESID 51 (T): H 8.743 8.743 9.296 -0.553 RESID 52 (R): N 127.522 127.522 127.365 0.157 RESID 52 (R): HA 4.231 4.231 4.563 -0.332 RESID 52 (R): C 173.612 173.612 175.912 -2.300 RESID 52 (R): CA 56.270 56.270 54.942 1.328 RESID 52 (R): CB 29.884 29.884 30.004 -0.120 RESID 52 (R): H 9.404 9.404 8.640 0.764 RESID 53 (P): HA 4.350 4.350 4.286 0.064 RESID 53 (P): C 173.825 173.825 176.679 -2.854 RESID 53 (P): CA 65.415 65.415 64.873 0.542 RESID 53 (P): CB 31.579 31.579 31.266 0.313 RESID 54 (D): N 112.927 112.927 117.646 -4.719 RESID 54 (D): HA 4.486 4.486 4.512 -0.026 RESID 54 (D): C 174.583 174.583 177.278 -2.695 RESID 54 (D): CA 53.197 53.197 54.420 -1.223 RESID 54 (D): CB 39.746 39.746 40.589 -0.843 RESID 54 (D): H 7.299 7.299 8.149 -0.850 RESID 55 (G): N 108.870 108.870 109.199 -0.329 RESID 55 (G): C 172.427 172.427 173.777 -1.350 RESID 55 (G): CA 45.061 45.061 45.068 -0.007 RESID 55 (G): H 8.380 8.380 8.216 0.164 RESID 56 (T): N 114.273 114.273 114.576 -0.303 RESID 56 (T): HA 4.361 4.361 4.563 -0.202 RESID 56 (T): C 171.077 171.077 172.473 -1.396 RESID 56 (T): CA 62.478 62.478 59.898 2.580 RESID 56 (T): CB 70.596 70.596 71.546 -0.950 RESID 56 (T): H 8.095 8.095 7.481 0.614 RESID 57 (R): N 120.054 120.054 127.258 -7.204 RESID 57 (R): HA 5.420 5.420 5.017 0.403 RESID 57 (R): C 173.612 173.612 174.617 -1.005 RESID 57 (R): CA 55.084 55.084 55.300 -0.216 RESID 57 (R): CB 33.795 33.795 31.524 2.271 RESID 57 (R): H 8.750 8.750 8.555 0.195 RESID 58 (V): N 121.327 121.327 126.141 -4.814 RESID 58 (V): HA 4.591 4.591 4.457 0.134 RESID 58 (V): C 170.461 170.461 174.194 -3.733 RESID 58 (V): CA 59.657 59.657 61.094 -1.437 RESID 58 (V): CB 35.926 35.926 34.932 0.994 RESID 58 (V): H 9.344 9.344 9.165 0.179 RESID 59 (E): N 125.850 125.850 126.598 -0.748 RESID 59 (E): HA 4.842 4.842 5.503 -0.661 RESID 59 (E): C 172.214 172.214 175.678 -3.464 RESID 59 (E): CA 54.804 54.804 53.937 0.867 RESID 59 (E): CB 30.176 30.176 31.657 -1.481 RESID 59 (E): H 9.145 9.145 8.727 0.418 RESID 60 (V): N 127.522 127.522 124.113 3.409 RESID 60 (V): HA 4.291 4.291 4.379 -0.088 RESID 60 (V): C 172.830 172.830 175.482 -2.652 RESID 60 (V): CA 61.313 61.313 60.962 0.351 RESID 60 (V): CB 33.835 33.835 32.261 1.575 RESID 60 (V): H 9.122 9.122 8.610 0.512 RESID 61 (H): N 124.530 124.530 127.325 -2.795 RESID 61 (H): HA 5.717 5.717 5.271 0.446 RESID 61 (H): C 171.669 171.669 174.433 -2.764 RESID 61 (H): CA 55.041 55.041 55.519 -0.478 RESID 61 (H): CB 30.537 30.537 31.315 -0.778 RESID 61 (H): H 8.702 8.702 8.534 0.168 RESID 62 (L): N 122.147 122.147 124.839 -2.692 RESID 62 (L): HA 5.711 5.711 4.995 0.716 RESID 62 (L): C 174.583 174.583 175.430 -0.847 RESID 62 (L): CA 52.629 52.629 53.096 -0.467 RESID 62 (L): CB 46.654 46.654 45.656 0.998 RESID 62 (L): H 9.374 9.374 8.778 0.596 RESID 63 (D): N 121.561 121.561 120.613 0.948 RESID 63 (D): HA 4.904 4.904 5.591 -0.687 RESID 63 (D): C 174.583 174.583 178.294 -3.711 RESID 63 (D): CA 52.596 52.596 52.280 0.316 RESID 63 (D): CB 41.940 41.940 43.582 -1.642 RESID 63 (D): H 8.750 8.750 8.671 0.079 RESID 64 (R): N 114.335 114.335 120.730 -6.395 RESID 64 (R): HA 3.704 3.704 3.948 -0.244 RESID 64 (R): C 173.399 173.399 177.933 -4.534 RESID 64 (R): CA 58.043 58.043 59.836 -1.793 RESID 64 (R): CB 29.684 29.684 30.158 -0.474 RESID 64 (R): H 8.282 8.282 8.580 -0.298 RESID 65 (D): N 119.080 119.080 117.074 2.006 RESID 65 (D): HA 4.768 4.768 4.883 -0.115 RESID 65 (D): C 172.451 172.451 175.718 -3.267 RESID 65 (D): CA 54.750 54.750 54.577 0.173 RESID 65 (D): CB 41.196 41.196 40.908 0.288 RESID 65 (D): H 7.968 7.968 7.915 0.053 RESID 66 (F): N 112.809 112.809 115.308 -2.499 RESID 66 (F): HA 3.654 3.654 3.978 -0.324 RESID 66 (F): C 171.077 171.077 174.443 -3.366 RESID 66 (F): CA 60.490 60.490 58.838 1.652 RESID 66 (F): CB 34.613 34.613 36.784 -2.171 RESID 66 (F): H 7.959 7.959 7.930 0.029 RESID 67 (R): N 119.143 119.143 121.268 -2.125 RESID 67 (R): HA 4.433 4.433 4.422 0.011 RESID 67 (R): C 174.583 174.583 175.849 -1.266 RESID 67 (R): CA 55.337 55.337 55.079 0.258 RESID 67 (R): CB 30.446 30.446 30.776 -0.330 RESID 67 (R): H 8.377 8.377 7.904 0.473 RESID 68 (V): N 123.146 123.146 127.294 -4.148 RESID 68 (V): HA 3.896 3.896 3.932 -0.036 RESID 68 (V): C 174.204 174.204 175.377 -1.173 RESID 68 (V): CA 63.963 63.963 63.496 0.467 RESID 68 (V): CB 31.977 31.977 32.117 -0.140 RESID 68 (V): H 8.567 8.567 8.774 -0.207 RESID 69 (L): N 129.489 129.489 129.626 -0.137 RESID 69 (L): HA 4.423 4.423 4.512 -0.089 RESID 69 (L): C 174.204 174.204 177.001 -2.797 RESID 69 (L): CA 55.394 55.394 56.254 -0.860 RESID 69 (L): CB 43.348 43.348 42.908 0.440 RESID 69 (L): H 9.209 9.209 9.059 0.150 RESID 70 (D): N 115.427 115.427 114.873 0.554 RESID 70 (D): HA 4.741 4.741 4.861 -0.120 RESID 70 (D): C 171.883 171.883 174.156 -2.273 RESID 70 (D): CA 53.802 53.802 54.075 -0.273 RESID 70 (D): CB 42.525 42.525 44.011 -1.486 RESID 70 (D): H 7.819 7.819 7.748 0.071 RESID 71 (T): N 111.341 111.341 112.335 -0.994 RESID 71 (T): HA 4.976 4.976 4.705 0.271 RESID 71 (T): C 171.077 171.077 173.524 -2.447 RESID 71 (T): CA 60.439 60.439 61.562 -1.123 RESID 71 (T): CB 70.741 70.741 70.087 0.654 RESID 71 (T): H 8.211 8.211 8.363 -0.152 RESID 72 (E): N 122.766 122.766 124.942 -2.176 RESID 72 (E): HA 4.970 4.970 4.942 0.028 RESID 72 (E): C 170.674 170.674 174.258 -3.584 RESID 72 (E): CA 53.416 53.416 52.970 0.446 RESID 72 (E): CB 31.666 31.666 30.828 0.838 RESID 72 (E): H 8.742 8.742 8.269 0.473 RESID 73 (P): HA 4.511 4.511 4.620 -0.109 RESID 73 (P): C 174.228 174.228 175.641 -1.413 RESID 73 (P): CA 63.523 63.523 62.827 0.696 RESID 73 (P): CB 32.110 32.110 30.910 1.200 RESID 74 (A): N 125.873 125.873 128.993 -3.120 RESID 74 (A): HA 4.516 4.516 4.497 0.019 RESID 74 (A): C 174.394 174.394 175.912 -1.518 RESID 74 (A): CA 51.563 51.563 50.755 0.808 RESID 74 (A): CB 19.854 19.854 20.187 -0.333 RESID 74 (A): H 8.222 8.222 8.058 0.164 RESID 75 (D): N 119.332 119.332 123.805 -4.473 RESID 75 (D): HA 4.653 4.653 4.614 0.039 RESID 75 (D): C 174.204 174.204 177.132 -2.928 RESID 75 (D): CA 54.499 54.499 53.439 1.060 RESID 75 (D): CB 41.711 41.711 42.619 -0.908 RESID 75 (D): H 8.279 8.279 8.281 -0.002 RESID 76 (G): N 109.082 109.082 110.961 -1.879 RESID 76 (G): C 171.456 171.456 174.264 -2.808 RESID 76 (G): CA 45.365 45.365 45.921 -0.556 RESID 76 (G): H 8.347 8.347 8.589 -0.242 RESID 77 (D): N 120.352 120.352 124.219 -3.867 RESID 77 (D): HA 4.653 4.653 4.560 0.093 RESID 77 (D): C 174.560 174.560 177.497 -2.937 RESID 77 (D): CA 54.399 54.399 54.313 0.086 RESID 77 (D): CB 41.596 41.596 41.344 0.252 RESID 77 (D): H 8.316 8.316 8.483 -0.167 RESID 78 (G): N 109.638 109.638 108.419 1.219 RESID 78 (G): C 172.427 172.427 174.132 -1.705 RESID 78 (G): CA 45.664 45.664 44.581 1.083 RESID 78 (G): H 8.473 8.473 8.229 0.244 RESID 79 (G): N 108.935 108.935 107.794 1.141 RESID 79 (G): C 171.646 171.646 173.567 -1.921 RESID 79 (G): CA 45.046 45.046 44.927 0.119 RESID 79 (G): H 8.380 8.380 8.080 0.300 RESID 80 (L): N 121.761 121.761 119.580 2.181 RESID 80 (L): HA 4.381 4.381 4.687 -0.306 RESID 80 (L): C 174.204 174.204 176.051 -1.847 RESID 80 (L): CA 55.185 55.185 54.802 0.383 RESID 80 (L): CB 42.549 42.549 42.809 -0.260 RESID 80 (L): H 8.127 8.127 8.176 -0.049 N HA C CA CB H RESID 3 (M): -1.785 -0.137 -3.457 0.535 -0.520 0.063 RESID 4 (A): 0.319 0.223 -0.380 0.729 2.842 -0.095 RESID 5 (F): -2.169 -0.048 -1.460 -0.214 -0.611 0.406 RESID 6 (D): -1.399 -0.179 -2.172 0.513 -0.682 -0.037 RESID 7 (G): 0.246 ----- -1.594 0.748 ----- 0.021 RESID 8 (E): -1.150 -0.053 -3.294 0.516 -0.503 -0.201 RESID 9 (D): -5.906 0.002 -3.109 -1.303 0.691 -0.412 RESID 10 (E): 3.405 -0.120 -2.349 0.585 0.562 -0.016 RESID 11 (V): 6.004 0.030 -3.038 0.783 -0.012 0.895 RESID 12 (T): 5.989 0.104 -3.585 -1.399 1.215 0.365 RESID 13 (G): -2.462 ----- -3.163 2.385 ----- -0.020 RESID 14 (P): ----- 0.084 -0.398 -0.574 -0.099 ----- RESID 15 (D): 3.303 -0.245 -3.198 1.204 0.108 -0.363 RESID 16 (A): -0.613 -0.199 -1.824 0.426 -0.649 0.187 RESID 17 (D): -1.467 0.076 -1.413 -0.560 -0.809 -0.016 RESID 18 (R): 3.439 -0.294 -1.571 0.801 0.599 -0.571 RESID 19 (A): -0.314 -0.192 -2.908 0.118 -0.907 0.359 RESID 20 (R): -1.325 -0.492 -2.661 2.570 0.658 0.100 RESID 21 (A): -2.328 -0.080 -1.365 0.438 -0.494 -0.205 RESID 22 (A): -0.558 0.039 -1.430 0.076 0.979 -0.207 RESID 23 (A): -1.136 -0.182 -3.188 0.932 1.087 0.652 RESID 24 (V): -5.082 0.035 -2.409 -0.157 -0.214 0.584 RESID 25 (Q): 0.083 -0.186 -1.804 0.481 0.114 -0.413 RESID 26 (A): -2.016 -0.212 -1.160 0.862 -0.761 -0.539 RESID 27 (V): 0.111 -0.244 ----- 0.381 -3.067 0.213 RESID 28 (P): ----- -0.181 -0.977 0.999 0.970 ----- RESID 29 (G): -1.235 ----- -1.716 -0.041 ----- 0.678 RESID 30 (G): 0.595 ----- -4.757 0.852 ----- 1.234 RESID 31 (T): -4.185 0.163 -2.072 -1.599 1.829 0.131 RESID 32 (A): -0.572 -0.478 -2.694 1.210 -0.676 0.698 RESID 33 (G): 2.136 ----- -3.193 1.082 ----- 0.623 RESID 34 (E): 7.521 -0.033 -3.415 1.090 0.184 0.512 RESID 35 (V): 2.193 0.607 -2.899 -0.488 0.285 0.574 RESID 36 (E): 3.776 0.288 -2.286 -0.697 0.282 1.312 RESID 37 (T): -4.881 0.217 -2.552 -1.117 1.031 0.055 RESID 38 (E): -3.725 0.170 -2.602 -1.588 -0.078 -0.359 RESID 39 (T): -2.110 -0.028 -2.947 -0.097 0.510 0.035 RESID 40 (G): -0.878 ----- -2.632 -0.118 ----- -0.410 RESID 41 (E): -0.730 -0.328 -2.151 0.630 -1.255 0.432 RESID 42 (G): 1.051 ----- -3.003 -0.313 ----- -0.316 RESID 43 (A): -1.207 -0.736 -1.528 0.924 -1.229 -0.074 RESID 44 (A): -2.682 -0.800 -3.379 0.594 0.241 -0.764 RESID 45 (A): -1.518 -0.345 -1.493 1.122 0.365 0.325 RESID 46 (Y): -2.894 0.594 -2.409 -0.888 1.718 0.426 RESID 47 (G): 0.582 ----- -2.349 0.476 ----- 0.048 RESID 48 (V): -3.035 0.665 -2.959 -1.258 2.322 0.299 RESID 49 (L): 2.995 -0.051 -1.660 0.721 0.052 -0.253 RESID 50 (V): 2.849 0.182 -3.196 0.339 1.130 0.344 RESID 51 (T): -2.638 -0.042 -0.995 -0.125 0.626 -0.553 RESID 52 (R): 0.157 -0.332 -2.300 1.328 -0.120 0.764 RESID 53 (P): ----- 0.064 -2.854 0.542 0.313 ----- RESID 54 (D): -4.719 -0.026 -2.695 -1.223 -0.843 -0.850 RESID 55 (G): -0.329 ----- -1.350 -0.007 ----- 0.164 RESID 56 (T): -0.303 -0.202 -1.396 2.580 -0.950 0.614 RESID 57 (R): -7.204 0.403 -1.005 -0.216 2.271 0.195 RESID 58 (V): -4.814 0.134 -3.733 -1.437 0.994 0.179 RESID 59 (E): -0.748 -0.661 -3.464 0.867 -1.481 0.418 RESID 60 (V): 3.409 -0.088 -2.652 0.351 1.575 0.512 RESID 61 (H): -2.795 0.446 -2.764 -0.478 -0.778 0.168 RESID 62 (L): -2.692 0.716 -0.847 -0.467 0.998 0.596 RESID 63 (D): 0.948 -0.687 -3.711 0.316 -1.642 0.079 RESID 64 (R): -6.395 -0.244 -4.534 -1.793 -0.474 -0.298 RESID 65 (D): 2.006 -0.115 -3.267 0.173 0.288 0.053 RESID 66 (F): -2.499 -0.324 -3.366 1.652 -2.171 0.029 RESID 67 (R): -2.125 0.011 -1.266 0.258 -0.330 0.473 RESID 68 (V): -4.148 -0.036 -1.173 0.467 -0.140 -0.207 RESID 69 (L): -0.137 -0.089 -2.797 -0.860 0.440 0.150 RESID 70 (D): 0.554 -0.120 -2.273 -0.273 -1.486 0.071 RESID 71 (T): -0.994 0.271 -2.447 -1.123 0.654 -0.152 RESID 72 (E): -2.176 0.028 -3.584 0.446 0.838 0.473 RESID 73 (P): ----- -0.109 -1.413 0.696 1.200 ----- RESID 74 (A): -3.120 0.019 -1.518 0.808 -0.333 0.164 RESID 75 (D): -4.473 0.039 -2.928 1.060 -0.908 -0.002 RESID 76 (G): -1.879 ----- -2.808 -0.556 ----- -0.242 RESID 77 (D): -3.867 0.093 -2.937 0.086 0.252 -0.167 RESID 78 (G): 1.219 ----- -1.705 1.083 ----- 0.244 RESID 79 (G): 1.141 ----- -1.921 0.119 ----- 0.300 RESID 80 (L): 2.181 -0.306 -1.847 0.383 -0.260 -0.049 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 74 Average Difference: 0.800 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 91 Average Difference: 0.048 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 2.551 ppm Count: 77 Average Difference: 2.381 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 79 Average Difference: -0.228 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 67 Average Difference: -0.076 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 74 Average Difference: -0.127 +/- 0.420 ppm