For BMRB entry 25540: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 114.310 -1.090 RESID 2 (S): HA 4.409 4.409 4.514 -0.105 RESID 2 (S): CA 58.565 58.565 60.682 -2.117 RESID 2 (S): CB 63.414 63.414 63.148 0.266 RESID 2 (S): H 8.081 8.081 8.314 -0.233 RESID 3 (H): HA 4.681 4.681 4.618 0.063 RESID 3 (H): C 173.780 173.780 174.131 -0.351 RESID 3 (H): CA 56.289 56.289 57.820 -1.531 RESID 3 (H): CB 31.190 31.190 29.924 1.266 RESID 4 (S): N 113.484 113.484 112.429 1.055 RESID 4 (S): HA 5.505 5.505 5.275 0.230 RESID 4 (S): C 173.501 173.501 173.095 0.406 RESID 4 (S): CA 56.954 56.954 57.530 -0.576 RESID 4 (S): CB 65.891 65.891 66.846 -0.955 RESID 4 (S): H 7.847 7.847 7.619 0.228 RESID 5 (G): N 106.967 106.967 107.987 -1.020 RESID 5 (G): C 170.858 170.858 172.170 -1.312 RESID 5 (G): CA 45.450 45.450 45.603 -0.153 RESID 5 (G): H 8.372 8.372 8.789 -0.417 RESID 6 (A): N 125.195 125.195 124.180 1.015 RESID 6 (A): HA 4.959 4.959 4.613 0.346 RESID 6 (A): C 176.769 176.769 176.197 0.572 RESID 6 (A): CA 52.665 52.665 52.481 0.184 RESID 6 (A): CB 19.395 19.395 19.554 -0.159 RESID 6 (A): H 8.655 8.655 8.650 0.005 RESID 7 (A): N 119.996 119.996 126.181 -6.185 RESID 7 (A): HA 4.657 4.657 4.952 -0.295 RESID 7 (A): C 176.641 176.641 176.235 0.406 RESID 7 (A): CA 51.664 51.664 49.669 1.995 RESID 7 (A): CB 24.062 24.062 22.266 1.796 RESID 7 (A): H 8.394 8.394 7.555 0.839 RESID 8 (I): N 125.532 125.532 120.467 5.065 RESID 8 (I): HA 4.983 4.983 5.082 -0.099 RESID 8 (I): C 175.220 175.220 174.442 0.778 RESID 8 (I): CA 59.884 59.884 60.448 -0.564 RESID 8 (I): CB 39.627 39.627 40.042 -0.415 RESID 8 (I): H 9.386 9.386 8.932 0.454 RESID 9 (F): N 128.767 128.767 128.640 0.127 RESID 9 (F): HA 4.300 4.300 4.751 -0.451 RESID 9 (F): C 173.883 173.883 174.538 -0.655 RESID 9 (F): CA 56.269 56.269 55.378 0.891 RESID 9 (F): CB 39.568 39.568 40.017 -0.449 RESID 9 (F): H 8.459 8.459 8.845 -0.386 RESID 10 (E): N 126.457 126.457 128.144 -1.687 RESID 10 (E): HA 3.189 3.189 3.623 -0.434 RESID 10 (E): C 175.160 175.160 175.193 -0.033 RESID 10 (E): CA 56.736 56.736 56.694 0.042 RESID 10 (E): CB 26.787 26.787 27.046 -0.259 RESID 10 (E): H 8.781 8.781 8.622 0.159 RESID 11 (K): N 105.522 105.522 110.106 -4.584 RESID 11 (K): HA 3.392 3.392 3.877 -0.485 RESID 11 (K): C 175.487 175.487 175.570 -0.083 RESID 11 (K): CA 58.485 58.485 57.273 1.212 RESID 11 (K): CB 30.123 30.123 31.053 -0.930 RESID 11 (K): H 7.943 7.943 8.326 -0.383 RESID 12 (V): N 123.689 123.689 122.082 1.607 RESID 12 (V): HA 4.410 4.410 4.319 0.091 RESID 12 (V): C 175.056 175.056 174.963 0.093 RESID 12 (V): CA 61.731 61.731 60.875 0.856 RESID 12 (V): CB 34.285 34.285 32.956 1.329 RESID 12 (V): H 7.928 7.928 7.230 0.698 RESID 13 (S): N 121.836 121.836 123.557 -1.721 RESID 13 (S): HA 4.622 4.622 4.659 -0.037 RESID 13 (S): C 175.300 175.300 174.483 0.817 RESID 13 (S): CA 59.802 59.802 58.589 1.213 RESID 13 (S): CB 63.802 63.802 63.871 -0.070 RESID 13 (S): H 8.876 8.876 8.822 0.054 RESID 14 (G): N 113.163 113.163 115.469 -2.306 RESID 14 (G): C 172.710 172.710 172.651 0.059 RESID 14 (G): CA 46.539 46.539 45.056 1.483 RESID 14 (G): H 8.293 8.293 8.809 -0.516 RESID 15 (I): N 123.187 123.187 119.456 3.731 RESID 15 (I): HA 4.816 4.816 4.451 0.365 RESID 15 (I): C 175.337 175.337 174.259 1.078 RESID 15 (I): CA 59.289 59.289 58.877 0.412 RESID 15 (I): CB 41.576 41.576 41.773 -0.197 RESID 15 (I): H 8.312 8.312 7.998 0.314 RESID 16 (I): N 127.686 127.686 123.759 3.927 RESID 16 (I): HA 4.984 4.984 4.638 0.346 RESID 16 (I): C 173.174 173.174 173.983 -0.809 RESID 16 (I): CA 59.710 59.710 59.434 0.276 RESID 16 (I): CB 41.731 41.731 41.825 -0.094 RESID 16 (I): H 9.437 9.437 8.839 0.598 RESID 17 (A): N 127.685 127.685 131.074 -3.389 RESID 17 (A): HA 5.085 5.085 5.145 -0.060 RESID 17 (A): C 176.150 176.150 176.592 -0.442 RESID 17 (A): CA 51.438 51.438 50.382 1.056 RESID 17 (A): CB 22.193 22.193 21.498 0.695 RESID 17 (A): H 8.967 8.967 8.741 0.226 RESID 18 (I): N 122.208 122.208 125.904 -3.696 RESID 18 (I): HA 4.605 4.605 4.361 0.244 RESID 18 (I): C 174.221 174.221 175.426 -1.205 RESID 18 (I): CA 60.623 60.623 61.216 -0.593 RESID 18 (I): CB 39.112 39.112 38.151 0.960 RESID 18 (I): H 8.671 8.671 8.476 0.195 RESID 19 (N): N 127.465 127.465 126.578 0.887 RESID 19 (N): HA 5.056 5.056 5.014 0.042 RESID 19 (N): C 174.699 174.699 174.122 0.577 RESID 19 (N): CA 51.628 51.628 52.099 -0.471 RESID 19 (N): CB 39.483 39.483 41.483 -2.000 RESID 19 (N): H 9.368 9.368 9.234 0.134 RESID 20 (E): N 121.531 121.531 125.383 -3.852 RESID 20 (E): HA 4.679 4.679 4.573 0.106 RESID 20 (E): C 176.086 176.086 174.718 1.368 RESID 20 (E): CA 55.821 55.821 56.273 -0.452 RESID 20 (E): CB 30.862 30.862 29.875 0.987 RESID 20 (E): H 9.037 9.037 8.873 0.164 RESID 21 (D): N 121.027 121.027 121.980 -0.953 RESID 21 (D): HA 4.617 4.617 4.644 -0.027 RESID 21 (D): C 175.619 175.619 175.766 -0.147 RESID 21 (D): CA 55.514 55.514 53.838 1.676 RESID 21 (D): CB 40.466 40.466 41.850 -1.384 RESID 21 (D): H 8.718 8.718 8.458 0.260 RESID 22 (V): N 112.994 112.994 119.892 -6.898 RESID 22 (V): HA 4.314 4.314 4.248 0.066 RESID 22 (V): C 173.348 173.348 175.620 -2.272 RESID 22 (V): CA 59.105 59.105 60.688 -1.583 RESID 22 (V): CB 33.997 33.997 33.463 0.534 RESID 22 (V): H 6.836 6.836 7.560 -0.724 RESID 23 (S): N 114.901 114.901 118.449 -3.548 RESID 23 (S): HA 4.727 4.727 4.547 0.180 RESID 23 (S): CA 53.980 53.980 57.726 -3.746 RESID 23 (S): CB 64.760 64.760 62.105 2.655 RESID 23 (S): H 8.037 8.037 8.373 -0.336 RESID 24 (P): HA 4.759 4.759 4.293 0.466 RESID 24 (P): C 174.725 174.725 176.412 -1.687 RESID 24 (P): CA 62.802 62.802 63.304 -0.502 RESID 24 (P): CB 34.717 34.717 31.677 3.040 RESID 25 (A): N 120.409 120.409 127.255 -6.846 RESID 25 (A): HA 4.505 4.505 4.045 0.460 RESID 25 (A): C 175.721 175.721 176.933 -1.212 RESID 25 (A): CA 52.529 52.529 53.434 -0.904 RESID 25 (A): CB 20.511 20.511 19.524 0.987 RESID 25 (A): H 7.976 7.976 8.224 -0.248 RESID 26 (E): N 115.349 115.349 121.994 -6.645 RESID 26 (E): HA 5.044 5.044 5.473 -0.429 RESID 26 (E): C 174.523 174.523 175.233 -0.710 RESID 26 (E): CA 54.015 54.015 54.235 -0.220 RESID 26 (E): CB 34.441 34.441 34.125 0.316 RESID 26 (E): H 7.847 7.847 8.199 -0.352 RESID 27 (L): N 124.629 124.629 125.561 -0.932 RESID 27 (L): HA 5.043 5.043 5.009 0.034 RESID 27 (L): C 174.666 174.666 175.180 -0.514 RESID 27 (L): CA 53.724 53.724 53.300 0.424 RESID 27 (L): CB 45.693 45.693 44.956 0.737 RESID 27 (L): H 8.892 8.892 9.092 -0.200 RESID 28 (T): N 121.622 121.622 122.340 -0.718 RESID 28 (T): HA 5.195 5.195 4.737 0.458 RESID 28 (T): C 172.580 172.580 173.196 -0.616 RESID 28 (T): CA 61.093 61.093 62.192 -1.099 RESID 28 (T): CB 71.437 71.437 69.598 1.839 RESID 28 (T): H 9.287 9.287 8.777 0.510 RESID 29 (W): N 128.858 128.858 131.396 -2.538 RESID 29 (W): HA 5.444 5.444 5.092 0.352 RESID 29 (W): C 173.841 173.841 174.417 -0.576 RESID 29 (W): CA 55.788 55.788 56.480 -0.692 RESID 29 (W): CB 32.170 32.170 31.005 1.165 RESID 29 (W): H 9.417 9.417 9.488 -0.071 RESID 30 (R): N 126.363 126.363 130.682 -4.319 RESID 30 (R): HA 4.821 4.821 4.763 0.058 RESID 30 (R): C 174.691 174.691 175.336 -0.645 RESID 30 (R): CA 53.280 53.280 53.277 0.003 RESID 30 (R): CB 33.787 33.787 33.385 0.402 RESID 30 (R): H 7.606 7.606 8.994 -1.388 RESID 31 (S): N 118.374 118.374 124.275 -5.901 RESID 31 (S): HA 4.474 4.474 3.878 0.596 RESID 31 (S): C 176.390 176.390 175.679 0.711 RESID 31 (S): CA 57.733 57.733 58.758 -1.025 RESID 31 (S): CB 64.241 64.241 63.499 0.742 RESID 31 (S): H 8.092 8.092 8.765 -0.673 RESID 32 (T): N 119.285 119.285 118.446 0.839 RESID 32 (T): HA 3.847 3.847 3.901 -0.054 RESID 32 (T): C 175.560 175.560 175.712 -0.152 RESID 32 (T): CA 66.124 66.124 66.296 -0.172 RESID 32 (T): CB 68.466 68.466 68.425 0.041 RESID 32 (T): H 8.543 8.543 8.266 0.277 RESID 33 (D): N 117.266 117.266 118.796 -1.530 RESID 33 (D): HA 4.620 4.620 4.507 0.113 RESID 33 (D): C 177.018 177.018 177.029 -0.011 RESID 33 (D): CA 54.339 54.339 54.167 0.172 RESID 33 (D): CB 41.039 41.039 41.208 -0.169 RESID 33 (D): H 8.225 8.225 8.346 -0.121 RESID 34 (G): N 109.131 109.131 107.202 1.929 RESID 34 (G): C 173.706 173.706 174.605 -0.899 RESID 34 (G): CA 45.385 45.385 45.333 0.052 RESID 34 (G): H 7.927 7.927 7.814 0.113 RESID 35 (D): N 117.993 117.993 121.578 -3.585 RESID 35 (D): HA 4.510 4.510 4.544 -0.034 RESID 35 (D): C 175.306 175.306 176.245 -0.939 RESID 35 (D): CA 54.864 54.864 55.930 -1.066 RESID 35 (D): CB 41.079 41.079 41.980 -0.901 RESID 35 (D): H 8.254 8.254 8.132 0.122 RESID 36 (K): N 120.358 120.358 118.439 1.919 RESID 36 (K): HA 4.834 4.834 4.683 0.151 RESID 36 (K): C 174.470 174.470 174.675 -0.205 RESID 36 (K): CA 55.514 55.514 55.343 0.171 RESID 36 (K): CB 35.770 35.770 34.657 1.113 RESID 36 (K): H 7.762 7.762 8.170 -0.408 RESID 37 (V): N 121.764 121.764 120.693 1.071 RESID 37 (V): HA 5.266 5.266 5.217 0.049 RESID 37 (V): C 175.070 175.070 175.167 -0.097 RESID 37 (V): CA 60.287 60.287 61.584 -1.297 RESID 37 (V): CB 35.927 35.927 35.783 0.144 RESID 37 (V): H 8.541 8.541 8.398 0.143 RESID 38 (H): N 126.146 126.146 127.134 -0.988 RESID 38 (H): HA 5.033 5.033 4.939 0.094 RESID 38 (H): C 173.255 173.255 174.014 -0.759 RESID 38 (H): CA 55.786 55.786 54.835 0.951 RESID 38 (H): CB 33.911 33.911 32.663 1.248 RESID 38 (H): H 9.657 9.657 9.629 0.028 RESID 39 (T): N 124.391 124.391 122.933 1.458 RESID 39 (T): HA 5.156 5.156 5.059 0.097 RESID 39 (T): C 173.060 173.060 173.377 -0.317 RESID 39 (T): CA 61.560 61.560 61.953 -0.392 RESID 39 (T): CB 70.687 70.687 70.054 0.633 RESID 39 (T): H 8.409 8.409 8.330 0.079 RESID 40 (V): N 125.985 125.985 126.269 -0.284 RESID 40 (V): HA 3.942 3.942 4.136 -0.194 RESID 40 (V): C 174.674 174.674 174.401 0.273 RESID 40 (V): CA 60.322 60.322 61.184 -0.862 RESID 40 (V): CB 34.328 34.328 34.588 -0.260 RESID 40 (V): H 9.401 9.401 9.112 0.289 RESID 41 (V): N 129.778 129.778 128.391 1.387 RESID 41 (V): HA 3.976 3.976 4.135 -0.159 RESID 41 (V): C 179.340 179.340 176.990 2.350 RESID 41 (V): CA 63.698 63.698 61.910 1.788 RESID 41 (V): CB 30.943 30.943 30.484 0.459 RESID 41 (V): H 9.037 9.037 8.961 0.076 RESID 42 (L): N 130.014 130.014 129.682 0.332 RESID 42 (L): HA 3.942 3.942 3.969 -0.027 RESID 42 (L): C 176.077 176.077 178.080 -2.003 RESID 42 (L): CA 58.613 58.613 58.377 0.236 RESID 42 (L): CB 40.702 40.702 40.686 0.016 RESID 42 (L): H 9.191 9.191 8.792 0.399 RESID 43 (S): N 109.688 109.688 111.300 -1.612 RESID 43 (S): HA 3.910 3.910 4.016 -0.106 RESID 43 (S): C 175.364 175.364 176.214 -0.850 RESID 43 (S): CA 59.565 59.565 61.354 -1.789 RESID 43 (S): CB 61.202 61.202 63.002 -1.800 RESID 43 (S): H 6.970 6.970 8.235 -1.265 RESID 44 (T): N 110.354 110.354 115.292 -4.938 RESID 44 (T): HA 4.501 4.501 4.158 0.343 RESID 44 (T): C 173.394 173.394 174.311 -0.917 RESID 44 (T): CA 62.031 62.031 64.251 -2.220 RESID 44 (T): CB 69.800 69.800 68.677 1.123 RESID 44 (T): H 7.654 7.654 7.633 0.021 RESID 45 (I): N 120.858 120.858 123.218 -2.360 RESID 45 (I): HA 4.303 4.303 4.502 -0.199 RESID 45 (I): C 173.755 173.755 176.668 -2.913 RESID 45 (I): CA 57.813 57.813 60.304 -2.491 RESID 45 (I): CB 36.420 36.420 36.591 -0.171 RESID 45 (I): H 7.092 7.092 7.451 -0.359 RESID 46 (D): N 126.504 126.504 130.324 -3.820 RESID 46 (D): HA 4.711 4.711 4.502 0.209 RESID 46 (D): C 175.349 175.349 175.481 -0.132 RESID 46 (D): CA 54.768 54.768 56.547 -1.779 RESID 46 (D): CB 44.576 44.576 42.193 2.383 RESID 46 (D): H 9.336 9.336 9.014 0.322 RESID 47 (K): N 111.972 111.972 115.387 -3.415 RESID 47 (K): HA 4.777 4.777 4.715 0.062 RESID 47 (K): C 172.777 172.777 174.382 -1.605 RESID 47 (K): CA 54.606 54.606 53.905 0.701 RESID 47 (K): CB 36.723 36.723 35.767 0.956 RESID 47 (K): H 7.548 7.548 7.637 -0.089 RESID 48 (L): N 123.104 123.104 123.502 -0.398 RESID 48 (L): HA 5.144 5.144 5.037 0.107 RESID 48 (L): C 174.786 174.786 175.820 -1.034 RESID 48 (L): CA 53.158 53.158 53.471 -0.313 RESID 48 (L): CB 45.152 45.152 44.989 0.163 RESID 48 (L): H 8.943 8.943 8.419 0.524 RESID 49 (Q): N 121.369 121.369 122.148 -0.779 RESID 49 (Q): HA 5.300 5.300 4.741 0.559 RESID 49 (Q): C 174.555 174.555 174.306 0.249 RESID 49 (Q): CA 53.453 53.453 53.660 -0.207 RESID 49 (Q): CB 33.725 33.725 32.985 0.740 RESID 49 (Q): H 9.206 9.206 8.895 0.311 RESID 50 (A): N 122.404 122.404 123.643 -1.239 RESID 50 (A): HA 5.744 5.744 5.385 0.359 RESID 50 (A): C 176.893 176.893 177.188 -0.295 RESID 50 (A): CA 50.451 50.451 51.334 -0.883 RESID 50 (A): CB 24.228 24.228 22.139 2.089 RESID 50 (A): H 9.183 9.183 8.302 0.881 RESID 51 (T): N 112.947 112.947 115.336 -2.389 RESID 51 (T): HA 4.551 4.551 4.419 0.132 RESID 51 (T): CA 59.100 59.100 61.631 -2.531 RESID 51 (T): CB 67.909 67.909 68.330 -0.421 RESID 51 (T): H 8.251 8.251 8.696 -0.445 RESID 52 (P): HA 4.528 4.528 4.589 -0.061 RESID 52 (P): C 178.237 178.237 178.127 0.110 RESID 52 (P): CA 62.403 62.403 62.449 -0.046 RESID 52 (P): CB 32.651 32.651 32.711 -0.060 RESID 53 (A): N 125.719 125.719 123.017 2.702 RESID 53 (A): HA 4.046 4.046 4.107 -0.061 RESID 53 (A): C 177.483 177.483 178.670 -1.187 RESID 53 (A): CA 54.810 54.810 54.536 0.274 RESID 53 (A): CB 18.059 18.059 18.649 -0.590 RESID 53 (A): H 8.977 8.977 8.500 0.477 RESID 54 (S): N 107.182 107.182 111.595 -4.413 RESID 54 (S): HA 4.243 4.243 4.315 -0.072 RESID 54 (S): C 174.749 174.749 174.691 0.058 RESID 54 (S): CA 58.017 58.017 58.901 -0.884 RESID 54 (S): CB 62.948 62.948 63.230 -0.282 RESID 54 (S): H 7.580 7.580 8.198 -0.618 RESID 55 (S): N 117.153 117.153 116.045 1.108 RESID 55 (S): HA 4.475 4.475 4.442 0.033 RESID 55 (S): C 174.748 174.748 174.408 0.340 RESID 55 (S): CA 57.377 57.377 57.785 -0.408 RESID 55 (S): CB 63.926 63.926 64.309 -0.383 RESID 55 (S): H 7.638 7.638 7.613 0.025 RESID 56 (E): N 124.695 124.695 123.098 1.597 RESID 56 (E): HA 4.158 4.158 4.342 -0.184 RESID 56 (E): C 177.700 177.700 176.424 1.276 RESID 56 (E): CA 57.709 57.709 56.942 0.767 RESID 56 (E): CB 29.609 29.609 29.497 0.112 RESID 56 (E): H 8.849 8.849 8.677 0.172 RESID 57 (K): N 119.271 119.271 118.656 0.615 RESID 57 (K): HA 4.279 4.279 4.731 -0.452 RESID 57 (K): C 175.724 175.724 175.786 -0.062 RESID 57 (K): CA 55.936 55.936 54.250 1.686 RESID 57 (K): CB 33.696 33.696 34.423 -0.727 RESID 57 (K): H 8.131 8.131 7.504 0.627 RESID 58 (M): N 123.812 123.812 117.984 5.828 RESID 58 (M): HA 4.300 4.300 4.927 -0.627 RESID 58 (M): C 173.986 173.986 175.115 -1.129 RESID 58 (M): CA 55.182 55.182 54.627 0.555 RESID 58 (M): CB 35.153 35.153 34.115 1.038 RESID 58 (M): H 8.852 8.852 8.681 0.171 RESID 59 (M): N 120.577 120.577 120.384 0.193 RESID 59 (M): HA 5.867 5.867 5.144 0.723 RESID 59 (M): C 174.295 174.295 173.760 0.535 RESID 59 (M): CA 54.993 54.993 55.557 -0.564 RESID 59 (M): CB 39.392 39.392 38.234 1.158 RESID 59 (M): H 8.398 8.398 8.520 -0.122 RESID 60 (L): N 118.074 118.074 120.871 -2.797 RESID 60 (L): HA 5.605 5.605 5.312 0.293 RESID 60 (L): C 175.431 175.431 175.543 -0.112 RESID 60 (L): CA 53.228 53.228 53.764 -0.535 RESID 60 (L): CB 47.564 47.564 46.229 1.335 RESID 60 (L): H 9.111 9.111 9.255 -0.144 RESID 61 (R): N 121.153 121.153 122.343 -1.190 RESID 61 (R): HA 5.424 5.424 5.059 0.364 RESID 61 (R): C 173.401 173.401 174.465 -1.064 RESID 61 (R): CA 54.871 54.871 55.786 -0.915 RESID 61 (R): CB 35.008 35.008 33.552 1.456 RESID 61 (R): H 9.304 9.304 9.081 0.223 RESID 62 (L): N 126.808 126.808 129.228 -2.420 RESID 62 (L): HA 5.084 5.084 4.770 0.314 RESID 62 (L): C 175.411 175.411 175.792 -0.381 RESID 62 (L): CA 54.627 54.627 54.545 0.081 RESID 62 (L): CB 43.161 43.161 43.737 -0.576 RESID 62 (L): H 9.276 9.276 9.399 -0.123 RESID 63 (I): N 123.262 123.262 125.616 -2.354 RESID 63 (I): HA 4.629 4.629 4.261 0.368 RESID 63 (I): C 176.350 176.350 175.855 0.495 RESID 63 (I): CA 59.694 59.694 58.715 0.979 RESID 63 (I): CB 38.320 38.320 36.426 1.894 RESID 63 (I): H 8.953 8.953 9.224 -0.271 RESID 64 (G): N 115.430 115.430 115.375 0.055 RESID 64 (G): C 172.416 172.416 173.628 -1.212 RESID 64 (G): CA 45.534 45.534 44.139 1.395 RESID 64 (G): H 9.350 9.350 8.684 0.666 RESID 65 (K): N 119.208 119.208 124.291 -5.083 RESID 65 (K): HA 4.295 4.295 4.088 0.207 RESID 65 (K): C 177.456 177.456 176.999 0.457 RESID 65 (K): CA 56.530 56.530 57.594 -1.064 RESID 65 (K): CB 34.380 34.380 32.965 1.415 RESID 65 (K): H 8.333 8.333 8.653 -0.320 RESID 66 (V): N 122.256 122.256 123.846 -1.590 RESID 66 (V): HA 4.058 4.058 4.067 -0.009 RESID 66 (V): C 175.216 175.216 175.929 -0.713 RESID 66 (V): CA 62.123 62.123 61.588 0.535 RESID 66 (V): CB 33.178 33.178 33.374 -0.196 RESID 66 (V): H 8.641 8.641 8.048 0.593 RESID 67 (D): N 125.523 125.523 127.370 -1.847 RESID 67 (D): HA 4.702 4.702 4.594 0.108 RESID 67 (D): C 176.603 176.603 176.149 0.454 RESID 67 (D): CA 53.140 53.140 54.749 -1.609 RESID 67 (D): CB 40.986 40.986 40.679 0.307 RESID 67 (D): H 8.449 8.449 8.843 -0.394 RESID 68 (E): N 124.359 124.359 123.751 0.608 RESID 68 (E): HA 4.090 4.090 4.300 -0.210 RESID 68 (E): C 177.363 177.363 177.224 0.139 RESID 68 (E): CA 57.723 57.723 57.032 0.691 RESID 68 (E): CB 29.524 29.524 29.778 -0.254 RESID 68 (E): H 8.744 8.744 8.148 0.596 RESID 69 (S): N 115.431 115.431 114.399 1.032 RESID 69 (S): HA 4.323 4.323 4.326 -0.003 RESID 69 (S): C 175.174 175.174 175.117 0.057 RESID 69 (S): CA 60.092 60.092 59.762 0.330 RESID 69 (S): CB 63.269 63.269 63.483 -0.213 RESID 69 (S): H 8.489 8.489 7.941 0.548 RESID 70 (K): N 121.620 121.620 121.117 0.503 RESID 70 (K): HA 4.402 4.402 4.559 -0.157 RESID 70 (K): C 176.113 176.113 175.133 0.980 RESID 70 (K): CA 55.327 55.327 54.938 0.389 RESID 70 (K): CB 32.469 32.469 32.445 0.024 RESID 70 (K): H 7.674 7.674 7.675 -0.001 RESID 71 (K): N 120.790 120.790 123.122 -2.332 RESID 71 (K): HA 4.401 4.401 4.144 0.257 RESID 71 (K): C 176.082 176.082 176.978 -0.896 RESID 71 (K): CA 56.618 56.618 56.931 -0.313 RESID 71 (K): CB 33.219 33.219 32.914 0.305 RESID 71 (K): H 7.706 7.706 8.263 -0.557 RESID 72 (R): N 121.972 121.972 122.950 -0.978 RESID 72 (R): HA 4.585 4.585 4.387 0.198 RESID 72 (R): C 175.131 175.131 174.980 0.151 RESID 72 (R): CA 54.971 54.971 56.025 -1.054 RESID 72 (R): CB 32.338 32.338 31.558 0.780 RESID 72 (R): H 8.414 8.414 8.408 0.006 RESID 73 (K): N 121.176 121.176 118.873 2.303 RESID 73 (K): HA 4.915 4.915 4.517 0.398 RESID 73 (K): C 176.935 176.935 174.639 2.296 RESID 73 (K): CA 55.273 55.273 54.883 0.390 RESID 73 (K): CB 34.561 34.561 34.523 0.038 RESID 73 (K): H 8.386 8.386 8.375 0.011 RESID 74 (D): N 122.023 122.023 118.930 3.093 RESID 74 (D): HA 4.642 4.642 4.628 0.014 RESID 74 (D): C 177.387 177.387 177.746 -0.359 RESID 74 (D): CA 52.817 52.817 53.026 -0.209 RESID 74 (D): CB 40.969 40.969 42.372 -1.403 RESID 74 (D): H 8.575 8.575 8.491 0.084 RESID 75 (N): N 116.185 116.185 118.681 -2.496 RESID 75 (N): HA 4.527 4.527 4.493 0.034 RESID 75 (N): C 175.911 175.911 175.576 0.335 RESID 75 (N): CA 54.797 54.797 55.368 -0.571 RESID 75 (N): CB 38.208 38.208 38.112 0.096 RESID 75 (N): H 8.419 8.419 8.646 -0.227 RESID 76 (E): N 118.907 118.907 116.280 2.627 RESID 76 (E): HA 4.378 4.378 4.426 -0.048 RESID 76 (E): C 176.475 176.475 176.663 -0.188 RESID 76 (E): CA 56.177 56.177 55.863 0.314 RESID 76 (E): CB 30.076 30.076 29.476 0.600 RESID 76 (E): H 8.154 8.154 8.069 0.085 RESID 77 (G): N 108.004 108.004 109.465 -1.461 RESID 77 (G): C 174.155 174.155 174.319 -0.164 RESID 77 (G): CA 45.230 45.230 45.640 -0.410 RESID 77 (G): H 8.094 8.094 7.862 0.233 RESID 78 (N): N 119.879 119.879 118.434 1.445 RESID 78 (N): HA 4.723 4.723 4.558 0.165 RESID 78 (N): C 174.939 174.939 174.708 0.231 RESID 78 (N): CA 52.930 52.930 54.362 -1.433 RESID 78 (N): CB 39.047 39.047 39.103 -0.056 RESID 78 (N): H 8.560 8.560 8.392 0.168 RESID 79 (E): N 121.609 121.609 116.018 5.591 RESID 79 (E): HA 4.475 4.475 4.540 -0.065 RESID 79 (E): C 176.208 176.208 174.494 1.714 RESID 79 (E): CA 56.618 56.618 55.868 0.750 RESID 79 (E): CB 30.573 30.573 31.409 -0.836 RESID 79 (E): H 8.679 8.679 7.915 0.764 RESID 80 (V): N 123.870 123.870 122.095 1.775 RESID 80 (V): HA 4.252 4.252 4.407 -0.155 RESID 80 (V): C 175.435 175.435 174.260 1.175 RESID 80 (V): CA 61.361 61.361 60.858 0.503 RESID 80 (V): CB 33.633 33.633 35.179 -1.546 RESID 80 (V): H 8.580 8.580 9.090 -0.510 RESID 81 (V): N 126.420 126.420 124.370 2.050 RESID 81 (V): HA 4.418 4.418 4.444 -0.026 RESID 81 (V): CA 59.626 59.626 57.986 1.640 RESID 81 (V): CB 33.062 33.062 32.568 0.494 RESID 81 (V): H 8.402 8.402 8.255 0.147 RESID 82 (P): HA 4.417 4.417 4.437 -0.020 RESID 82 (P): C 175.972 175.972 175.579 0.393 RESID 82 (P): CA 62.565 62.565 63.219 -0.654 RESID 82 (P): CB 32.251 32.251 32.331 -0.081 RESID 83 (K): N 121.636 121.636 124.555 -2.919 RESID 83 (K): HA 4.536 4.536 4.456 0.080 RESID 83 (K): CA 53.798 53.798 54.076 -0.278 RESID 83 (K): CB 32.409 32.409 32.891 -0.482 RESID 83 (K): H 8.294 8.294 8.256 0.038 RESID 84 (P): HA 4.284 4.284 4.374 -0.090 RESID 84 (P): C 176.764 176.764 175.925 0.839 RESID 84 (P): CA 62.493 62.493 62.879 -0.386 RESID 84 (P): CB 32.655 32.655 31.893 0.762 RESID 85 (Q): N 121.416 121.416 123.354 -1.938 RESID 85 (Q): HA 4.132 4.132 4.153 -0.021 RESID 85 (Q): C 174.852 174.852 174.790 0.062 RESID 85 (Q): CA 56.060 56.060 55.995 0.066 RESID 85 (Q): CB 29.855 29.855 29.877 -0.022 RESID 85 (Q): H 8.452 8.452 8.552 -0.100 RESID 86 (R): N 120.936 120.936 119.825 1.111 RESID 86 (R): HA 5.172 5.172 4.701 0.471 RESID 86 (R): C 174.992 174.992 175.332 -0.340 RESID 86 (R): CA 54.402 54.402 54.634 -0.232 RESID 86 (R): CB 33.429 33.429 34.459 -1.030 RESID 86 (R): H 8.250 8.250 8.360 -0.110 RESID 87 (H): N 120.565 120.565 120.138 0.427 RESID 87 (H): HA 4.709 4.709 4.850 -0.141 RESID 87 (H): C 173.682 173.682 173.441 0.241 RESID 87 (H): CA 54.309 54.309 54.547 -0.238 RESID 87 (H): CB 33.219 33.219 31.046 2.173 RESID 87 (H): H 8.640 8.640 8.874 -0.234 RESID 88 (M): N 126.604 126.604 124.364 2.240 RESID 88 (M): HA 5.314 5.314 4.894 0.420 RESID 88 (M): C 173.456 173.456 173.740 -0.284 RESID 88 (M): CA 54.846 54.846 54.554 0.292 RESID 88 (M): CB 35.530 35.530 34.400 1.130 RESID 88 (M): H 8.732 8.732 8.680 0.052 RESID 89 (F): N 122.330 122.330 125.568 -3.238 RESID 89 (F): HA 5.204 5.204 5.074 0.130 RESID 89 (F): C 174.358 174.358 174.846 -0.488 RESID 89 (F): CA 56.393 56.393 56.075 0.318 RESID 89 (F): CB 44.121 44.121 41.417 2.704 RESID 89 (F): H 9.010 9.010 8.986 0.024 RESID 90 (S): N 116.015 116.015 118.866 -2.851 RESID 90 (S): HA 5.688 5.688 4.717 0.971 RESID 90 (S): C 173.008 173.008 173.486 -0.478 RESID 90 (S): CA 56.662 56.662 58.544 -1.882 RESID 90 (S): CB 64.633 64.633 63.833 0.800 RESID 90 (S): H 8.668 8.668 9.053 -0.385 RESID 91 (F): N 120.694 120.694 123.137 -2.443 RESID 91 (F): HA 4.891 4.891 4.787 0.104 RESID 91 (F): C 174.404 174.404 176.098 -1.694 RESID 91 (F): CA 57.407 57.407 57.800 -0.393 RESID 91 (F): CB 43.362 43.362 42.379 0.983 RESID 91 (F): H 9.034 9.034 8.587 0.447 RESID 92 (N): N 115.828 115.828 115.820 0.008 RESID 92 (N): HA 5.091 5.091 4.887 0.204 RESID 92 (N): C 174.806 174.806 174.068 0.738 RESID 92 (N): CA 52.209 52.209 53.106 -0.897 RESID 92 (N): CB 39.968 39.968 40.479 -0.511 RESID 92 (N): H 9.124 9.124 9.024 0.100 RESID 93 (N): N 118.291 118.291 118.056 0.235 RESID 93 (N): HA 4.896 4.896 4.801 0.095 RESID 93 (N): C 174.500 174.500 174.944 -0.444 RESID 93 (N): CA 52.983 52.983 52.473 0.510 RESID 93 (N): CB 41.935 41.935 40.499 1.436 RESID 93 (N): H 7.272 7.272 7.857 -0.585 RESID 94 (R): N 128.964 128.964 125.360 3.604 RESID 94 (R): HA 3.862 3.862 4.258 -0.396 RESID 94 (R): C 176.714 176.714 177.646 -0.932 RESID 94 (R): CA 59.161 59.161 58.527 0.634 RESID 94 (R): CB 30.096 30.096 30.009 0.087 RESID 94 (R): H 9.319 9.319 8.869 0.450 RESID 95 (T): N 115.620 115.620 117.015 -1.395 RESID 95 (T): HA 4.022 4.022 4.046 -0.024 RESID 95 (T): C 176.610 176.610 176.084 0.526 RESID 95 (T): CA 66.333 66.333 67.025 -0.692 RESID 95 (T): CB 68.284 68.284 68.498 -0.214 RESID 95 (T): H 7.997 7.997 7.873 0.124 RESID 96 (V): N 121.797 121.797 122.490 -0.693 RESID 96 (V): HA 3.769 3.769 3.363 0.406 RESID 96 (V): C 177.458 177.458 177.864 -0.406 RESID 96 (V): CA 66.023 66.023 66.437 -0.414 RESID 96 (V): CB 32.228 32.228 31.404 0.824 RESID 96 (V): H 7.590 7.590 8.742 -1.152 RESID 97 (M): N 117.351 117.351 116.488 0.863 RESID 97 (M): HA 2.326 2.326 3.626 -1.300 RESID 97 (M): C 177.129 177.129 177.547 -0.418 RESID 97 (M): CA 59.601 59.601 58.720 0.881 RESID 97 (M): CB 32.599 32.599 31.778 0.821 RESID 97 (M): H 7.324 7.324 7.924 -0.600 RESID 98 (D): N 118.005 118.005 120.258 -2.253 RESID 98 (D): HA 4.307 4.307 4.353 -0.046 RESID 98 (D): C 178.760 178.760 178.433 0.327 RESID 98 (D): CA 57.695 57.695 57.548 0.147 RESID 98 (D): CB 39.793 39.793 40.781 -0.988 RESID 98 (D): H 8.703 8.703 8.019 0.684 RESID 99 (N): N 120.289 120.289 118.794 1.495 RESID 99 (N): HA 4.475 4.475 4.560 -0.085 RESID 99 (N): C 178.049 178.049 177.971 0.078 RESID 99 (N): CA 56.120 56.120 55.915 0.205 RESID 99 (N): CB 38.484 38.484 38.356 0.128 RESID 99 (N): H 8.102 8.102 8.017 0.085 RESID 100 (I): N 121.008 121.008 121.884 -0.876 RESID 100 (I): HA 3.632 3.632 4.123 -0.491 RESID 100 (I): C 177.363 177.363 178.250 -0.887 RESID 100 (I): CA 62.735 62.735 64.358 -1.623 RESID 100 (I): CB 35.716 35.716 37.029 -1.313 RESID 100 (I): H 8.029 8.029 8.665 -0.636 RESID 101 (K): N 120.688 120.688 120.980 -0.292 RESID 101 (K): HA 3.660 3.660 3.954 -0.294 RESID 101 (K): C 177.135 177.135 178.846 -1.711 RESID 101 (K): CA 60.407 60.407 60.056 0.351 RESID 101 (K): CB 32.896 32.896 32.547 0.348 RESID 101 (K): H 8.905 8.905 8.321 0.584 RESID 102 (M): N 116.315 116.315 115.816 0.499 RESID 102 (M): HA 4.217 4.217 4.213 0.004 RESID 102 (M): C 178.914 178.914 178.338 0.576 RESID 102 (M): CA 58.524 58.524 58.978 -0.454 RESID 102 (M): CB 32.514 32.514 31.890 0.624 RESID 102 (M): H 8.051 8.051 8.076 -0.025 RESID 103 (T): N 118.115 118.115 117.690 0.425 RESID 103 (T): HA 4.072 4.072 3.897 0.175 RESID 103 (T): C 176.381 176.381 176.744 -0.363 RESID 103 (T): CA 66.307 66.307 67.432 -1.125 RESID 103 (T): CB 67.872 67.872 68.405 -0.533 RESID 103 (T): H 7.707 7.707 7.463 0.244 RESID 104 (L): N 119.344 119.344 121.441 -2.097 RESID 104 (L): HA 3.867 3.867 3.829 0.038 RESID 104 (L): C 178.001 178.001 178.810 -0.809 RESID 104 (L): CA 58.007 58.007 58.638 -0.631 RESID 104 (L): CB 42.747 42.747 41.303 1.444 RESID 104 (L): H 8.535 8.535 8.030 0.505 RESID 105 (Q): N 118.941 118.941 117.264 1.677 RESID 105 (Q): HA 3.921 3.921 3.877 0.044 RESID 105 (Q): C 178.769 178.769 178.901 -0.132 RESID 105 (Q): CA 59.332 59.332 59.136 0.196 RESID 105 (Q): CB 28.215 28.215 27.674 0.541 RESID 105 (Q): H 8.671 8.671 8.515 0.156 RESID 106 (Q): N 118.101 118.101 118.267 -0.166 RESID 106 (Q): HA 4.001 4.001 4.119 -0.118 RESID 106 (Q): C 178.531 178.531 178.893 -0.362 RESID 106 (Q): CA 58.720 58.720 58.464 0.256 RESID 106 (Q): CB 28.497 28.497 28.568 -0.071 RESID 106 (Q): H 7.584 7.584 7.730 -0.146 RESID 107 (I): N 120.124 120.124 120.152 -0.028 RESID 107 (I): HA 3.468 3.468 3.768 -0.300 RESID 107 (I): C 177.495 177.495 178.167 -0.672 RESID 107 (I): CA 65.381 65.381 65.022 0.359 RESID 107 (I): CB 39.171 39.171 38.150 1.021 RESID 107 (I): H 7.810 7.810 7.918 -0.108 RESID 108 (I): N 117.537 117.537 121.008 -3.471 RESID 108 (I): HA 3.779 3.779 3.776 0.003 RESID 108 (I): C 179.098 179.098 178.533 0.565 RESID 108 (I): CA 65.498 65.498 65.534 -0.036 RESID 108 (I): CB 38.179 38.179 37.530 0.649 RESID 108 (I): H 8.760 8.760 8.498 0.262 RESID 109 (S): N 114.087 114.087 114.657 -0.570 RESID 109 (S): HA 4.195 4.195 4.067 0.128 RESID 109 (S): C 176.243 176.243 176.180 0.063 RESID 109 (S): CA 61.703 61.703 61.883 -0.180 RESID 109 (S): CB 62.813 62.813 63.138 -0.325 RESID 109 (S): H 7.846 7.846 8.620 -0.774 RESID 110 (R): N 121.134 121.134 120.739 0.395 RESID 110 (R): HA 4.134 4.134 4.045 0.089 RESID 110 (R): C 178.622 178.622 177.873 0.749 RESID 110 (R): CA 58.494 58.494 58.838 -0.344 RESID 110 (R): CB 29.869 29.869 30.010 -0.141 RESID 110 (R): H 7.529 7.529 7.517 0.012 RESID 111 (Y): N 117.237 117.237 117.875 -0.638 RESID 111 (Y): HA 4.750 4.750 4.497 0.253 RESID 111 (Y): C 177.148 177.148 177.368 -0.220 RESID 111 (Y): CA 57.885 57.885 60.041 -2.155 RESID 111 (Y): CB 37.510 37.510 38.907 -1.397 RESID 111 (Y): H 7.495 7.495 7.705 -0.210 RESID 112 (K): N 120.835 120.835 119.505 1.330 RESID 112 (K): HA 4.324 4.324 4.172 0.152 RESID 112 (K): C 177.413 177.413 178.651 -1.238 RESID 112 (K): CA 57.658 57.658 58.984 -1.326 RESID 112 (K): CB 32.803 32.803 32.388 0.416 RESID 112 (K): H 7.779 7.779 8.339 -0.560 RESID 113 (D): N 120.460 120.460 121.004 -0.544 RESID 113 (D): HA 4.628 4.628 4.468 0.160 RESID 113 (D): C 176.557 176.557 176.406 0.151 RESID 113 (D): CA 54.538 54.538 56.429 -1.891 RESID 113 (D): CB 41.120 41.120 40.993 0.126 RESID 113 (D): H 8.220 8.220 7.850 0.370 RESID 114 (A): N 123.641 123.641 119.646 3.995 RESID 114 (A): HA 4.340 4.340 4.564 -0.224 RESID 114 (A): C 177.969 177.969 176.301 1.668 RESID 114 (A): CA 52.968 52.968 51.433 1.535 RESID 114 (A): CB 19.190 19.190 19.226 -0.035 RESID 114 (A): H 8.021 8.021 7.866 0.155 N HA C CA CB H RESID 3 (H): ----- 0.063 -0.351 -1.531 1.266 ----- RESID 4 (S): 1.055 0.230 0.406 -0.576 -0.955 0.228 RESID 5 (G): -1.020 ----- -1.312 -0.153 ----- -0.417 RESID 6 (A): 1.015 0.346 0.572 0.184 -0.159 0.005 RESID 7 (A): -6.185 -0.295 0.406 1.995 1.796 0.839 RESID 8 (I): 5.065 -0.099 0.778 -0.564 -0.415 0.454 RESID 9 (F): 0.127 -0.451 -0.655 0.891 -0.449 -0.386 RESID 10 (E): -1.687 -0.434 -0.033 0.042 -0.259 0.159 RESID 11 (K): -4.584 -0.485 -0.083 1.212 -0.930 -0.383 RESID 12 (V): 1.607 0.091 0.093 0.856 1.329 0.698 RESID 13 (S): -1.721 -0.037 0.817 1.213 -0.070 0.054 RESID 14 (G): -2.306 ----- 0.059 1.483 ----- -0.516 RESID 15 (I): 3.731 0.365 1.078 0.412 -0.197 0.314 RESID 16 (I): 3.927 0.346 -0.809 0.276 -0.094 0.598 RESID 17 (A): -3.389 -0.060 -0.442 1.056 0.695 0.226 RESID 18 (I): -3.696 0.244 -1.205 -0.593 0.960 0.195 RESID 19 (N): 0.887 0.042 0.577 -0.471 -2.000 0.134 RESID 20 (E): -3.852 0.106 1.368 -0.452 0.987 0.164 RESID 21 (D): -0.953 -0.027 -0.147 1.676 -1.384 0.260 RESID 22 (V): -6.898 0.066 -2.272 -1.583 0.534 -0.724 RESID 23 (S): -3.548 0.180 ----- -3.746 2.655 -0.336 RESID 24 (P): ----- 0.466 -1.687 -0.502 3.040 ----- RESID 25 (A): -6.846 0.460 -1.212 -0.904 0.987 -0.248 RESID 26 (E): -6.645 -0.429 -0.710 -0.220 0.316 -0.352 RESID 27 (L): -0.932 0.034 -0.514 0.424 0.737 -0.200 RESID 28 (T): -0.718 0.458 -0.616 -1.099 1.839 0.510 RESID 29 (W): -2.538 0.352 -0.576 -0.692 1.165 -0.071 RESID 30 (R): -4.319 0.058 -0.645 0.003 0.402 -1.388 RESID 31 (S): -5.901 0.596 0.711 -1.025 0.742 -0.673 RESID 32 (T): 0.839 -0.054 -0.152 -0.172 0.041 0.277 RESID 33 (D): -1.530 0.113 -0.011 0.172 -0.169 -0.121 RESID 34 (G): 1.929 ----- -0.899 0.052 ----- 0.113 RESID 35 (D): -3.585 -0.034 -0.939 -1.066 -0.901 0.122 RESID 36 (K): 1.919 0.151 -0.205 0.171 1.113 -0.408 RESID 37 (V): 1.071 0.049 -0.097 -1.297 0.144 0.143 RESID 38 (H): -0.988 0.094 -0.759 0.951 1.248 0.028 RESID 39 (T): 1.458 0.097 -0.317 -0.392 0.633 0.079 RESID 40 (V): -0.284 -0.194 0.273 -0.862 -0.260 0.289 RESID 41 (V): 1.387 -0.159 2.350 1.788 0.459 0.076 RESID 42 (L): 0.332 -0.027 -2.003 0.236 0.016 0.399 RESID 43 (S): -1.612 -0.106 -0.850 -1.789 -1.800 -1.265 RESID 44 (T): -4.938 0.343 -0.917 -2.220 1.123 0.021 RESID 45 (I): -2.360 -0.199 -2.913 -2.491 -0.171 -0.359 RESID 46 (D): -3.820 0.209 -0.132 -1.779 2.383 0.322 RESID 47 (K): -3.415 0.062 -1.605 0.701 0.956 -0.089 RESID 48 (L): -0.398 0.107 -1.034 -0.313 0.163 0.524 RESID 49 (Q): -0.779 0.559 0.249 -0.207 0.740 0.311 RESID 50 (A): -1.239 0.359 -0.295 -0.883 2.089 0.881 RESID 51 (T): -2.389 0.132 ----- -2.531 -0.421 -0.445 RESID 52 (P): ----- -0.061 0.110 -0.046 -0.060 ----- RESID 53 (A): 2.702 -0.061 -1.187 0.274 -0.590 0.477 RESID 54 (S): -4.413 -0.072 0.058 -0.884 -0.282 -0.618 RESID 55 (S): 1.108 0.033 0.340 -0.408 -0.383 0.025 RESID 56 (E): 1.597 -0.184 1.276 0.767 0.112 0.172 RESID 57 (K): 0.615 -0.452 -0.062 1.686 -0.727 0.627 RESID 58 (M): 5.828 -0.627 -1.129 0.555 1.038 0.171 RESID 59 (M): 0.193 0.723 0.535 -0.564 1.158 -0.122 RESID 60 (L): -2.797 0.293 -0.112 -0.535 1.335 -0.144 RESID 61 (R): -1.190 0.364 -1.064 -0.915 1.456 0.223 RESID 62 (L): -2.420 0.314 -0.381 0.081 -0.576 -0.123 RESID 63 (I): -2.354 0.368 0.495 0.979 1.894 -0.271 RESID 64 (G): 0.055 ----- -1.212 1.395 ----- 0.666 RESID 65 (K): -5.083 0.207 0.457 -1.064 1.415 -0.320 RESID 66 (V): -1.590 -0.009 -0.713 0.535 -0.196 0.593 RESID 67 (D): -1.847 0.108 0.454 -1.609 0.307 -0.394 RESID 68 (E): 0.608 -0.210 0.139 0.691 -0.254 0.596 RESID 69 (S): 1.032 -0.003 0.057 0.330 -0.213 0.548 RESID 70 (K): 0.503 -0.157 0.980 0.389 0.024 -0.001 RESID 71 (K): -2.332 0.257 -0.896 -0.313 0.305 -0.557 RESID 72 (R): -0.978 0.198 0.151 -1.054 0.780 0.006 RESID 73 (K): 2.303 0.398 2.296 0.390 0.038 0.011 RESID 74 (D): 3.093 0.014 -0.359 -0.209 -1.403 0.084 RESID 75 (N): -2.496 0.034 0.335 -0.571 0.096 -0.227 RESID 76 (E): 2.627 -0.048 -0.188 0.314 0.600 0.085 RESID 77 (G): -1.461 ----- -0.164 -0.410 ----- 0.233 RESID 78 (N): 1.445 0.165 0.231 -1.433 -0.056 0.168 RESID 79 (E): 5.591 -0.065 1.714 0.750 -0.836 0.764 RESID 80 (V): 1.775 -0.155 1.175 0.503 -1.546 -0.510 RESID 81 (V): 2.050 -0.026 ----- 1.640 0.494 0.147 RESID 82 (P): ----- -0.020 0.393 -0.654 -0.081 ----- RESID 83 (K): -2.919 0.080 ----- -0.278 -0.482 0.038 RESID 84 (P): ----- -0.090 0.839 -0.386 0.762 ----- RESID 85 (Q): -1.938 -0.021 0.062 0.066 -0.022 -0.100 RESID 86 (R): 1.111 0.471 -0.340 -0.232 -1.030 -0.110 RESID 87 (H): 0.427 -0.141 0.241 -0.238 2.173 -0.234 RESID 88 (M): 2.240 0.420 -0.284 0.292 1.130 0.052 RESID 89 (F): -3.238 0.130 -0.488 0.318 2.704 0.024 RESID 90 (S): -2.851 0.971 -0.478 -1.882 0.800 -0.385 RESID 91 (F): -2.443 0.104 -1.694 -0.393 0.983 0.447 RESID 92 (N): 0.008 0.204 0.738 -0.897 -0.511 0.100 RESID 93 (N): 0.235 0.095 -0.444 0.510 1.436 -0.585 RESID 94 (R): 3.604 -0.396 -0.932 0.634 0.087 0.450 RESID 95 (T): -1.395 -0.024 0.526 -0.692 -0.214 0.124 RESID 96 (V): -0.693 0.406 -0.406 -0.414 0.824 -1.152 RESID 97 (M): 0.863 -1.300 -0.418 0.881 0.821 -0.600 RESID 98 (D): -2.253 -0.046 0.327 0.147 -0.988 0.684 RESID 99 (N): 1.495 -0.085 0.078 0.205 0.128 0.085 RESID 100 (I): -0.876 -0.491 -0.887 -1.623 -1.313 -0.636 RESID 101 (K): -0.292 -0.294 -1.711 0.351 0.348 0.584 RESID 102 (M): 0.499 0.004 0.576 -0.454 0.624 -0.025 RESID 103 (T): 0.425 0.175 -0.363 -1.125 -0.533 0.244 RESID 104 (L): -2.097 0.038 -0.809 -0.631 1.444 0.505 RESID 105 (Q): 1.677 0.044 -0.132 0.196 0.541 0.156 RESID 106 (Q): -0.166 -0.118 -0.362 0.256 -0.071 -0.146 RESID 107 (I): -0.028 -0.300 -0.672 0.359 1.021 -0.108 RESID 108 (I): -3.471 0.003 0.565 -0.036 0.649 0.262 RESID 109 (S): -0.570 0.128 0.063 -0.180 -0.325 -0.774 RESID 110 (R): 0.395 0.089 0.749 -0.344 -0.141 0.012 RESID 111 (Y): -0.638 0.253 -0.220 -2.155 -1.397 -0.210 RESID 112 (K): 1.330 0.152 -1.238 -1.326 0.416 -0.560 RESID 113 (D): -0.544 0.160 0.151 -1.891 0.126 0.370 RESID 114 (A): 3.995 -0.224 1.668 1.535 -0.035 0.155 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 108 Average Difference: 0.683 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 118 Average Difference: -0.051 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 108 Average Difference: 0.169 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 113 Average Difference: 0.223 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 108 Average Difference: -0.315 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 108 Average Difference: -0.007 +/- 0.431 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 116.661 -3.441 RESID 2 (S): HA 4.409 4.409 4.233 0.176 RESID 2 (S): CA 58.565 58.565 59.660 -1.095 RESID 2 (S): CB 63.414 63.414 63.448 -0.034 RESID 2 (S): H 8.081 8.081 8.754 -0.673 RESID 3 (H): HA 4.681 4.681 4.590 0.091 RESID 3 (H): C 173.780 173.780 173.792 -0.012 RESID 3 (H): CA 56.289 56.289 56.601 -0.312 RESID 3 (H): CB 31.190 31.190 28.998 2.192 RESID 4 (S): N 113.484 113.484 112.315 1.169 RESID 4 (S): HA 5.505 5.505 5.177 0.328 RESID 4 (S): C 173.501 173.501 172.970 0.531 RESID 4 (S): CA 56.954 56.954 57.571 -0.617 RESID 4 (S): CB 65.891 65.891 66.215 -0.324 RESID 4 (S): H 7.847 7.847 7.421 0.426 RESID 5 (G): N 106.967 106.967 106.976 -0.009 RESID 5 (G): C 170.858 170.858 172.236 -1.378 RESID 5 (G): CA 45.450 45.450 45.586 -0.136 RESID 5 (G): H 8.372 8.372 8.705 -0.333 RESID 6 (A): N 125.195 125.195 123.742 1.453 RESID 6 (A): HA 4.959 4.959 4.420 0.539 RESID 6 (A): C 176.769 176.769 175.790 0.979 RESID 6 (A): CA 52.665 52.665 52.369 0.296 RESID 6 (A): CB 19.395 19.395 19.736 -0.341 RESID 6 (A): H 8.655 8.655 8.532 0.123 RESID 7 (A): N 119.996 119.996 123.702 -3.706 RESID 7 (A): HA 4.657 4.657 4.762 -0.105 RESID 7 (A): C 176.641 176.641 175.739 0.902 RESID 7 (A): CA 51.664 51.664 50.830 0.834 RESID 7 (A): CB 24.062 24.062 22.090 1.972 RESID 7 (A): H 8.394 8.394 8.511 -0.117 RESID 8 (I): N 125.532 125.532 121.228 4.304 RESID 8 (I): HA 4.983 4.983 5.131 -0.148 RESID 8 (I): C 175.220 175.220 174.664 0.556 RESID 8 (I): CA 59.884 59.884 60.747 -0.863 RESID 8 (I): CB 39.627 39.627 39.524 0.103 RESID 8 (I): H 9.386 9.386 9.042 0.344 RESID 9 (F): N 128.767 128.767 128.336 0.431 RESID 9 (F): HA 4.300 4.300 4.609 -0.309 RESID 9 (F): C 173.883 173.883 173.480 0.403 RESID 9 (F): CA 56.269 56.269 56.328 -0.059 RESID 9 (F): CB 39.568 39.568 41.218 -1.650 RESID 9 (F): H 8.459 8.459 9.019 -0.560 RESID 10 (E): N 126.457 126.457 126.297 0.160 RESID 10 (E): HA 3.189 3.189 3.600 -0.411 RESID 10 (E): C 175.160 175.160 175.472 -0.312 RESID 10 (E): CA 56.736 56.736 56.505 0.231 RESID 10 (E): CB 26.787 26.787 27.620 -0.833 RESID 10 (E): H 8.781 8.781 8.485 0.296 RESID 11 (K): N 105.522 105.522 112.348 -6.826 RESID 11 (K): HA 3.392 3.392 3.924 -0.532 RESID 11 (K): C 175.487 175.487 175.126 0.361 RESID 11 (K): CA 58.485 58.485 57.315 1.170 RESID 11 (K): CB 30.123 30.123 31.612 -1.489 RESID 11 (K): H 7.943 7.943 8.285 -0.342 RESID 12 (V): N 123.689 123.689 119.868 3.821 RESID 12 (V): HA 4.410 4.410 4.363 0.047 RESID 12 (V): C 175.056 175.056 174.656 0.400 RESID 12 (V): CA 61.731 61.731 59.819 1.912 RESID 12 (V): CB 34.285 34.285 34.294 -0.009 RESID 12 (V): H 7.928 7.928 7.157 0.771 RESID 13 (S): N 121.836 121.836 123.322 -1.486 RESID 13 (S): HA 4.622 4.622 4.570 0.052 RESID 13 (S): C 175.300 175.300 174.445 0.855 RESID 13 (S): CA 59.802 59.802 58.771 1.031 RESID 13 (S): CB 63.802 63.802 63.452 0.350 RESID 13 (S): H 8.876 8.876 8.899 -0.023 RESID 14 (G): N 113.163 113.163 114.847 -1.684 RESID 14 (G): C 172.710 172.710 172.302 0.408 RESID 14 (G): CA 46.539 46.539 44.446 2.093 RESID 14 (G): H 8.293 8.293 8.955 -0.662 RESID 15 (I): N 123.187 123.187 119.116 4.071 RESID 15 (I): HA 4.816 4.816 4.373 0.443 RESID 15 (I): C 175.337 175.337 174.016 1.321 RESID 15 (I): CA 59.289 59.289 58.813 0.476 RESID 15 (I): CB 41.576 41.576 41.534 0.042 RESID 15 (I): H 8.312 8.312 7.860 0.452 RESID 16 (I): N 127.686 127.686 123.860 3.826 RESID 16 (I): HA 4.984 4.984 4.598 0.386 RESID 16 (I): C 173.174 173.174 173.832 -0.658 RESID 16 (I): CA 59.710 59.710 59.365 0.344 RESID 16 (I): CB 41.731 41.731 41.760 -0.029 RESID 16 (I): H 9.437 9.437 8.684 0.753 RESID 17 (A): N 127.685 127.685 131.016 -3.331 RESID 17 (A): HA 5.085 5.085 5.093 -0.008 RESID 17 (A): C 176.150 176.150 176.496 -0.346 RESID 17 (A): CA 51.438 51.438 50.385 1.053 RESID 17 (A): CB 22.193 22.193 21.486 0.707 RESID 17 (A): H 8.967 8.967 8.654 0.313 RESID 18 (I): N 122.208 122.208 125.755 -3.547 RESID 18 (I): HA 4.605 4.605 4.349 0.256 RESID 18 (I): C 174.221 174.221 175.386 -1.165 RESID 18 (I): CA 60.623 60.623 61.092 -0.469 RESID 18 (I): CB 39.112 39.112 38.188 0.924 RESID 18 (I): H 8.671 8.671 8.371 0.300 RESID 19 (N): N 127.465 127.465 126.445 1.020 RESID 19 (N): HA 5.056 5.056 5.059 -0.003 RESID 19 (N): C 174.699 174.699 174.134 0.565 RESID 19 (N): CA 51.628 51.628 52.044 -0.416 RESID 19 (N): CB 39.483 39.483 41.578 -2.095 RESID 19 (N): H 9.368 9.368 9.166 0.202 RESID 20 (E): N 121.531 121.531 125.364 -3.833 RESID 20 (E): HA 4.679 4.679 4.573 0.106 RESID 20 (E): C 176.086 176.086 174.705 1.381 RESID 20 (E): CA 55.821 55.821 56.289 -0.468 RESID 20 (E): CB 30.862 30.862 29.952 0.910 RESID 20 (E): H 9.037 9.037 8.899 0.138 RESID 21 (D): N 121.027 121.027 121.956 -0.929 RESID 21 (D): HA 4.617 4.617 4.654 -0.037 RESID 21 (D): C 175.619 175.619 175.751 -0.132 RESID 21 (D): CA 55.514 55.514 53.846 1.668 RESID 21 (D): CB 40.466 40.466 41.850 -1.384 RESID 21 (D): H 8.718 8.718 8.466 0.252 RESID 22 (V): N 112.994 112.994 119.848 -6.854 RESID 22 (V): HA 4.314 4.314 4.284 0.030 RESID 22 (V): C 173.348 173.348 175.506 -2.158 RESID 22 (V): CA 59.105 59.105 60.735 -1.630 RESID 22 (V): CB 33.997 33.997 33.680 0.317 RESID 22 (V): H 6.836 6.836 7.588 -0.752 RESID 23 (S): N 114.901 114.901 118.231 -3.330 RESID 23 (S): HA 4.727 4.727 4.521 0.206 RESID 23 (S): CA 53.980 53.980 57.316 -3.336 RESID 23 (S): CB 64.760 64.760 62.204 2.556 RESID 23 (S): H 8.037 8.037 8.308 -0.271 RESID 24 (P): HA 4.759 4.759 4.258 0.501 RESID 24 (P): C 174.725 174.725 176.824 -2.099 RESID 24 (P): CA 62.802 62.802 63.272 -0.470 RESID 24 (P): CB 34.717 34.717 31.658 3.059 RESID 25 (A): N 120.409 120.409 127.024 -6.615 RESID 25 (A): HA 4.505 4.505 4.031 0.474 RESID 25 (A): C 175.721 175.721 176.921 -1.200 RESID 25 (A): CA 52.529 52.529 53.375 -0.846 RESID 25 (A): CB 20.511 20.511 19.464 1.047 RESID 25 (A): H 7.976 7.976 8.442 -0.466 RESID 26 (E): N 115.349 115.349 122.040 -6.691 RESID 26 (E): HA 5.044 5.044 5.590 -0.546 RESID 26 (E): C 174.523 174.523 175.430 -0.907 RESID 26 (E): CA 54.015 54.015 54.202 -0.187 RESID 26 (E): CB 34.441 34.441 33.575 0.866 RESID 26 (E): H 7.847 7.847 8.216 -0.369 RESID 27 (L): N 124.629 124.629 126.652 -2.023 RESID 27 (L): HA 5.043 5.043 5.032 0.011 RESID 27 (L): C 174.666 174.666 175.195 -0.529 RESID 27 (L): CA 53.724 53.724 53.274 0.450 RESID 27 (L): CB 45.693 45.693 44.844 0.848 RESID 27 (L): H 8.892 8.892 9.046 -0.154 RESID 28 (T): N 121.622 121.622 122.623 -1.001 RESID 28 (T): HA 5.195 5.195 4.758 0.437 RESID 28 (T): C 172.580 172.580 173.120 -0.540 RESID 28 (T): CA 61.093 61.093 62.006 -0.913 RESID 28 (T): CB 71.437 71.437 69.827 1.610 RESID 28 (T): H 9.287 9.287 8.722 0.565 RESID 29 (W): N 128.858 128.858 131.409 -2.551 RESID 29 (W): HA 5.444 5.444 5.123 0.321 RESID 29 (W): C 173.841 173.841 174.541 -0.700 RESID 29 (W): CA 55.788 55.788 56.491 -0.703 RESID 29 (W): CB 32.170 32.170 30.751 1.419 RESID 29 (W): H 9.417 9.417 9.437 -0.020 RESID 30 (R): N 126.363 126.363 130.876 -4.513 RESID 30 (R): HA 4.821 4.821 5.073 -0.252 RESID 30 (R): C 174.691 174.691 175.368 -0.677 RESID 30 (R): CA 53.280 53.280 53.385 -0.105 RESID 30 (R): CB 33.787 33.787 32.930 0.857 RESID 30 (R): H 7.606 7.606 8.842 -1.236 RESID 31 (S): N 118.374 118.374 122.825 -4.451 RESID 31 (S): HA 4.474 4.474 3.610 0.864 RESID 31 (S): C 176.390 176.390 174.936 1.454 RESID 31 (S): CA 57.733 57.733 58.138 -0.405 RESID 31 (S): CB 64.241 64.241 63.500 0.741 RESID 31 (S): H 8.092 8.092 8.647 -0.555 RESID 32 (T): N 119.285 119.285 116.513 2.772 RESID 32 (T): HA 3.847 3.847 3.863 -0.016 RESID 32 (T): C 175.560 175.560 175.738 -0.178 RESID 32 (T): CA 66.124 66.124 66.391 -0.268 RESID 32 (T): CB 68.466 68.466 68.641 -0.175 RESID 32 (T): H 8.543 8.543 8.103 0.440 RESID 33 (D): N 117.266 117.266 117.499 -0.233 RESID 33 (D): HA 4.620 4.620 4.465 0.155 RESID 33 (D): C 177.018 177.018 177.414 -0.396 RESID 33 (D): CA 54.339 54.339 54.668 -0.329 RESID 33 (D): CB 41.039 41.039 40.683 0.356 RESID 33 (D): H 8.225 8.225 8.356 -0.131 RESID 34 (G): N 109.131 109.131 109.228 -0.097 RESID 34 (G): C 173.706 173.706 174.886 -1.180 RESID 34 (G): CA 45.385 45.385 45.318 0.067 RESID 34 (G): H 7.927 7.927 7.585 0.342 RESID 35 (D): N 117.993 117.993 122.154 -4.161 RESID 35 (D): HA 4.510 4.510 4.490 0.020 RESID 35 (D): C 175.306 175.306 176.598 -1.292 RESID 35 (D): CA 54.864 54.864 56.193 -1.329 RESID 35 (D): CB 41.079 41.079 41.712 -0.634 RESID 35 (D): H 8.254 8.254 8.498 -0.244 RESID 36 (K): N 120.358 120.358 119.383 0.975 RESID 36 (K): HA 4.834 4.834 4.701 0.133 RESID 36 (K): C 174.470 174.470 174.942 -0.472 RESID 36 (K): CA 55.514 55.514 55.773 -0.259 RESID 36 (K): CB 35.770 35.770 35.009 0.761 RESID 36 (K): H 7.762 7.762 8.275 -0.513 RESID 37 (V): N 121.764 121.764 122.966 -1.202 RESID 37 (V): HA 5.266 5.266 5.264 0.002 RESID 37 (V): C 175.070 175.070 175.039 0.031 RESID 37 (V): CA 60.287 60.287 61.435 -1.148 RESID 37 (V): CB 35.927 35.927 33.973 1.954 RESID 37 (V): H 8.541 8.541 8.639 -0.098 RESID 38 (H): N 126.146 126.146 128.678 -2.532 RESID 38 (H): HA 5.033 5.033 4.982 0.051 RESID 38 (H): C 173.255 173.255 173.853 -0.598 RESID 38 (H): CA 55.786 55.786 54.255 1.531 RESID 38 (H): CB 33.911 33.911 32.463 1.448 RESID 38 (H): H 9.657 9.657 9.669 -0.012 RESID 39 (T): N 124.391 124.391 123.309 1.082 RESID 39 (T): HA 5.156 5.156 5.159 -0.003 RESID 39 (T): C 173.060 173.060 173.569 -0.509 RESID 39 (T): CA 61.560 61.560 62.129 -0.569 RESID 39 (T): CB 70.687 70.687 69.768 0.919 RESID 39 (T): H 8.409 8.409 8.545 -0.136 RESID 40 (V): N 125.985 125.985 126.554 -0.569 RESID 40 (V): HA 3.942 3.942 4.170 -0.228 RESID 40 (V): C 174.674 174.674 174.590 0.084 RESID 40 (V): CA 60.322 60.322 60.563 -0.241 RESID 40 (V): CB 34.328 34.328 33.963 0.365 RESID 40 (V): H 9.401 9.401 9.217 0.184 RESID 41 (V): N 129.778 129.778 128.899 0.879 RESID 41 (V): HA 3.976 3.976 4.277 -0.301 RESID 41 (V): C 179.340 179.340 177.142 2.198 RESID 41 (V): CA 63.698 63.698 62.177 1.521 RESID 41 (V): CB 30.943 30.943 30.875 0.068 RESID 41 (V): H 9.037 9.037 8.945 0.092 RESID 42 (L): N 130.014 130.014 129.694 0.320 RESID 42 (L): HA 3.942 3.942 3.962 -0.020 RESID 42 (L): C 176.077 176.077 178.035 -1.958 RESID 42 (L): CA 58.613 58.613 58.426 0.187 RESID 42 (L): CB 40.702 40.702 40.652 0.050 RESID 42 (L): H 9.191 9.191 9.061 0.130 RESID 43 (S): N 109.688 109.688 111.116 -1.428 RESID 43 (S): HA 3.910 3.910 3.956 -0.046 RESID 43 (S): C 175.364 175.364 175.634 -0.270 RESID 43 (S): CA 59.565 59.565 61.118 -1.553 RESID 43 (S): CB 61.202 61.202 63.140 -1.938 RESID 43 (S): H 6.970 6.970 8.190 -1.220 RESID 44 (T): N 110.354 110.354 112.682 -2.328 RESID 44 (T): HA 4.501 4.501 4.170 0.331 RESID 44 (T): C 173.394 173.394 174.565 -1.171 RESID 44 (T): CA 62.031 62.031 63.729 -1.698 RESID 44 (T): CB 69.800 69.800 68.644 1.156 RESID 44 (T): H 7.654 7.654 7.517 0.137 RESID 45 (I): N 120.858 120.858 122.510 -1.652 RESID 45 (I): HA 4.303 4.303 4.244 0.059 RESID 45 (I): C 173.755 173.755 175.442 -1.687 RESID 45 (I): CA 57.813 57.813 60.112 -2.299 RESID 45 (I): CB 36.420 36.420 36.441 -0.021 RESID 45 (I): H 7.092 7.092 7.453 -0.361 RESID 46 (D): N 126.504 126.504 128.575 -2.071 RESID 46 (D): HA 4.711 4.711 4.465 0.246 RESID 46 (D): C 175.349 175.349 176.024 -0.675 RESID 46 (D): CA 54.768 54.768 57.082 -2.314 RESID 46 (D): CB 44.576 44.576 42.254 2.322 RESID 46 (D): H 9.336 9.336 8.695 0.641 RESID 47 (K): N 111.972 111.972 115.888 -3.916 RESID 47 (K): HA 4.777 4.777 4.695 0.082 RESID 47 (K): C 172.777 172.777 174.090 -1.313 RESID 47 (K): CA 54.606 54.606 54.444 0.162 RESID 47 (K): CB 36.723 36.723 36.180 0.543 RESID 47 (K): H 7.548 7.548 7.851 -0.303 RESID 48 (L): N 123.104 123.104 122.595 0.509 RESID 48 (L): HA 5.144 5.144 5.273 -0.129 RESID 48 (L): C 174.786 174.786 175.649 -0.863 RESID 48 (L): CA 53.158 53.158 52.968 0.190 RESID 48 (L): CB 45.152 45.152 45.269 -0.117 RESID 48 (L): H 8.943 8.943 8.482 0.461 RESID 49 (Q): N 121.369 121.369 122.557 -1.188 RESID 49 (Q): HA 5.300 5.300 4.715 0.585 RESID 49 (Q): C 174.555 174.555 174.397 0.158 RESID 49 (Q): CA 53.453 53.453 53.447 0.007 RESID 49 (Q): CB 33.725 33.725 32.586 1.139 RESID 49 (Q): H 9.206 9.206 9.063 0.143 RESID 50 (A): N 122.404 122.404 123.106 -0.702 RESID 50 (A): HA 5.744 5.744 5.229 0.515 RESID 50 (A): C 176.893 176.893 176.283 0.610 RESID 50 (A): CA 50.451 50.451 51.118 -0.667 RESID 50 (A): CB 24.228 24.228 21.828 2.400 RESID 50 (A): H 9.183 9.183 8.181 1.002 RESID 51 (T): N 112.947 112.947 116.501 -3.554 RESID 51 (T): HA 4.551 4.551 4.284 0.267 RESID 51 (T): CA 59.100 59.100 61.743 -2.643 RESID 51 (T): CB 67.909 67.909 68.662 -0.753 RESID 51 (T): H 8.251 8.251 8.474 -0.223 RESID 52 (P): HA 4.528 4.528 4.434 0.094 RESID 52 (P): C 178.237 178.237 177.465 0.772 RESID 52 (P): CA 62.403 62.403 62.637 -0.234 RESID 52 (P): CB 32.651 32.651 32.111 0.541 RESID 53 (A): N 125.719 125.719 122.820 2.899 RESID 53 (A): HA 4.046 4.046 4.122 -0.076 RESID 53 (A): C 177.483 177.483 178.477 -0.994 RESID 53 (A): CA 54.810 54.810 54.390 0.420 RESID 53 (A): CB 18.059 18.059 18.663 -0.604 RESID 53 (A): H 8.977 8.977 8.466 0.511 RESID 54 (S): N 107.182 107.182 111.675 -4.493 RESID 54 (S): HA 4.243 4.243 4.399 -0.156 RESID 54 (S): C 174.749 174.749 174.923 -0.174 RESID 54 (S): CA 58.017 58.017 58.574 -0.557 RESID 54 (S): CB 62.948 62.948 63.370 -0.422 RESID 54 (S): H 7.580 7.580 8.078 -0.498 RESID 55 (S): N 117.153 117.153 116.346 0.807 RESID 55 (S): HA 4.475 4.475 4.395 0.080 RESID 55 (S): C 174.748 174.748 174.146 0.602 RESID 55 (S): CA 57.377 57.377 57.768 -0.391 RESID 55 (S): CB 63.926 63.926 64.125 -0.199 RESID 55 (S): H 7.638 7.638 7.484 0.154 RESID 56 (E): N 124.695 124.695 123.017 1.678 RESID 56 (E): HA 4.158 4.158 4.338 -0.180 RESID 56 (E): C 177.700 177.700 176.939 0.761 RESID 56 (E): CA 57.709 57.709 56.769 0.940 RESID 56 (E): CB 29.609 29.609 29.806 -0.197 RESID 56 (E): H 8.849 8.849 8.774 0.075 RESID 57 (K): N 119.271 119.271 119.082 0.189 RESID 57 (K): HA 4.279 4.279 4.554 -0.275 RESID 57 (K): C 175.724 175.724 176.272 -0.548 RESID 57 (K): CA 55.936 55.936 54.925 1.011 RESID 57 (K): CB 33.696 33.696 33.817 -0.121 RESID 57 (K): H 8.131 8.131 7.620 0.511 RESID 58 (M): N 123.812 123.812 117.354 6.458 RESID 58 (M): HA 4.300 4.300 4.842 -0.542 RESID 58 (M): C 173.986 173.986 175.193 -1.207 RESID 58 (M): CA 55.182 55.182 54.660 0.522 RESID 58 (M): CB 35.153 35.153 34.499 0.654 RESID 58 (M): H 8.852 8.852 8.670 0.182 RESID 59 (M): N 120.577 120.577 121.909 -1.332 RESID 59 (M): HA 5.867 5.867 5.311 0.556 RESID 59 (M): C 174.295 174.295 173.545 0.750 RESID 59 (M): CA 54.993 54.993 55.767 -0.773 RESID 59 (M): CB 39.392 39.392 37.906 1.486 RESID 59 (M): H 8.398 8.398 8.364 0.034 RESID 60 (L): N 118.074 118.074 122.335 -4.261 RESID 60 (L): HA 5.605 5.605 5.152 0.453 RESID 60 (L): C 175.431 175.431 175.503 -0.072 RESID 60 (L): CA 53.228 53.228 53.547 -0.319 RESID 60 (L): CB 47.564 47.564 45.840 1.724 RESID 60 (L): H 9.111 9.111 8.941 0.170 RESID 61 (R): N 121.153 121.153 121.969 -0.816 RESID 61 (R): HA 5.424 5.424 5.127 0.297 RESID 61 (R): C 173.401 173.401 174.431 -1.030 RESID 61 (R): CA 54.871 54.871 55.577 -0.706 RESID 61 (R): CB 35.008 35.008 33.238 1.770 RESID 61 (R): H 9.304 9.304 8.772 0.532 RESID 62 (L): N 126.808 126.808 129.261 -2.453 RESID 62 (L): HA 5.084 5.084 4.806 0.278 RESID 62 (L): C 175.411 175.411 176.073 -0.662 RESID 62 (L): CA 54.627 54.627 54.736 -0.109 RESID 62 (L): CB 43.161 43.161 42.745 0.416 RESID 62 (L): H 9.276 9.276 9.516 -0.240 RESID 63 (I): N 123.262 123.262 124.459 -1.197 RESID 63 (I): HA 4.629 4.629 4.252 0.377 RESID 63 (I): C 176.350 176.350 175.651 0.699 RESID 63 (I): CA 59.694 59.694 59.539 0.154 RESID 63 (I): CB 38.320 38.320 37.129 1.191 RESID 63 (I): H 8.953 8.953 9.150 -0.197 RESID 64 (G): N 115.430 115.430 114.583 0.847 RESID 64 (G): C 172.416 172.416 173.356 -0.940 RESID 64 (G): CA 45.534 45.534 43.810 1.724 RESID 64 (G): H 9.350 9.350 8.162 1.188 RESID 65 (K): N 119.208 119.208 122.486 -3.278 RESID 65 (K): HA 4.295 4.295 4.183 0.112 RESID 65 (K): C 177.456 177.456 176.579 0.877 RESID 65 (K): CA 56.530 56.530 56.858 -0.328 RESID 65 (K): CB 34.380 34.380 32.924 1.456 RESID 65 (K): H 8.333 8.333 8.537 -0.204 RESID 66 (V): N 122.256 122.256 123.051 -0.795 RESID 66 (V): HA 4.058 4.058 4.089 -0.031 RESID 66 (V): C 175.216 175.216 175.410 -0.194 RESID 66 (V): CA 62.123 62.123 61.078 1.046 RESID 66 (V): CB 33.178 33.178 34.624 -1.446 RESID 66 (V): H 8.641 8.641 8.174 0.467 RESID 67 (D): N 125.523 125.523 126.669 -1.146 RESID 67 (D): HA 4.702 4.702 4.674 0.028 RESID 67 (D): C 176.603 176.603 175.909 0.694 RESID 67 (D): CA 53.140 53.140 53.638 -0.498 RESID 67 (D): CB 40.986 40.986 42.117 -1.131 RESID 67 (D): H 8.449 8.449 8.296 0.154 RESID 68 (E): N 124.359 124.359 121.503 2.856 RESID 68 (E): HA 4.090 4.090 4.232 -0.142 RESID 68 (E): C 177.363 177.363 178.269 -0.906 RESID 68 (E): CA 57.723 57.723 57.343 0.380 RESID 68 (E): CB 29.524 29.524 29.532 -0.008 RESID 68 (E): H 8.744 8.744 8.910 -0.166 RESID 69 (S): N 115.431 115.431 117.221 -1.790 RESID 69 (S): HA 4.323 4.323 4.280 0.043 RESID 69 (S): C 175.174 175.174 175.111 0.063 RESID 69 (S): CA 60.092 60.092 60.948 -0.856 RESID 69 (S): CB 63.269 63.269 63.010 0.259 RESID 69 (S): H 8.489 8.489 8.400 0.089 RESID 70 (K): N 121.620 121.620 117.990 3.630 RESID 70 (K): HA 4.402 4.402 4.599 -0.197 RESID 70 (K): C 176.113 176.113 175.148 0.965 RESID 70 (K): CA 55.327 55.327 54.576 0.751 RESID 70 (K): CB 32.469 32.469 31.881 0.588 RESID 70 (K): H 7.674 7.674 7.606 0.068 RESID 71 (K): N 120.790 120.790 121.521 -0.731 RESID 71 (K): HA 4.401 4.401 4.077 0.324 RESID 71 (K): C 176.082 176.082 176.273 -0.191 RESID 71 (K): CA 56.618 56.618 57.417 -0.799 RESID 71 (K): CB 33.219 33.219 33.044 0.175 RESID 71 (K): H 7.706 7.706 7.592 0.114 RESID 72 (R): N 121.972 121.972 122.265 -0.293 RESID 72 (R): HA 4.585 4.585 4.417 0.168 RESID 72 (R): C 175.131 175.131 175.368 -0.237 RESID 72 (R): CA 54.971 54.971 56.001 -1.030 RESID 72 (R): CB 32.338 32.338 31.634 0.704 RESID 72 (R): H 8.414 8.414 8.150 0.264 RESID 73 (K): N 121.176 121.176 119.159 2.017 RESID 73 (K): HA 4.915 4.915 4.522 0.393 RESID 73 (K): C 176.935 176.935 174.910 2.025 RESID 73 (K): CA 55.273 55.273 54.958 0.315 RESID 73 (K): CB 34.561 34.561 33.968 0.593 RESID 73 (K): H 8.386 8.386 8.277 0.109 RESID 74 (D): N 122.023 122.023 118.930 3.093 RESID 74 (D): HA 4.642 4.642 4.589 0.053 RESID 74 (D): C 177.387 177.387 178.195 -0.808 RESID 74 (D): CA 52.817 52.817 53.446 -0.628 RESID 74 (D): CB 40.969 40.969 42.037 -1.068 RESID 74 (D): H 8.575 8.575 8.555 0.020 RESID 75 (N): N 116.185 116.185 118.061 -1.876 RESID 75 (N): HA 4.527 4.527 4.545 -0.018 RESID 75 (N): C 175.911 175.911 175.588 0.323 RESID 75 (N): CA 54.797 54.797 55.397 -0.600 RESID 75 (N): CB 38.208 38.208 38.205 0.003 RESID 75 (N): H 8.419 8.419 8.728 -0.309 RESID 76 (E): N 118.907 118.907 118.291 0.616 RESID 76 (E): HA 4.378 4.378 4.447 -0.069 RESID 76 (E): C 176.475 176.475 176.338 0.137 RESID 76 (E): CA 56.177 56.177 55.843 0.334 RESID 76 (E): CB 30.076 30.076 29.739 0.337 RESID 76 (E): H 8.154 8.154 7.943 0.211 RESID 77 (G): N 108.004 108.004 108.578 -0.574 RESID 77 (G): C 174.155 174.155 173.980 0.175 RESID 77 (G): CA 45.230 45.230 45.148 0.082 RESID 77 (G): H 8.094 8.094 7.827 0.267 RESID 78 (N): N 119.879 119.879 118.288 1.591 RESID 78 (N): HA 4.723 4.723 4.693 0.030 RESID 78 (N): C 174.939 174.939 174.317 0.622 RESID 78 (N): CA 52.930 52.930 54.004 -1.074 RESID 78 (N): CB 39.047 39.047 39.330 -0.283 RESID 78 (N): H 8.560 8.560 8.313 0.247 RESID 79 (E): N 121.609 121.609 115.106 6.503 RESID 79 (E): HA 4.475 4.475 4.608 -0.133 RESID 79 (E): C 176.208 176.208 174.587 1.621 RESID 79 (E): CA 56.618 56.618 55.883 0.735 RESID 79 (E): CB 30.573 30.573 31.415 -0.842 RESID 79 (E): H 8.679 8.679 7.999 0.680 RESID 80 (V): N 123.870 123.870 121.747 2.123 RESID 80 (V): HA 4.252 4.252 4.527 -0.275 RESID 80 (V): C 175.435 175.435 174.283 1.152 RESID 80 (V): CA 61.361 61.361 60.617 0.744 RESID 80 (V): CB 33.633 33.633 35.480 -1.847 RESID 80 (V): H 8.580 8.580 8.925 -0.345 RESID 81 (V): N 126.420 126.420 123.249 3.171 RESID 81 (V): HA 4.418 4.418 4.489 -0.071 RESID 81 (V): CA 59.626 59.626 58.179 1.447 RESID 81 (V): CB 33.062 33.062 33.472 -0.410 RESID 81 (V): H 8.402 8.402 8.371 0.031 RESID 82 (P): HA 4.417 4.417 4.330 0.087 RESID 82 (P): C 175.972 175.972 175.623 0.349 RESID 82 (P): CA 62.565 62.565 63.558 -0.993 RESID 82 (P): CB 32.251 32.251 32.135 0.116 RESID 83 (K): N 121.636 121.636 124.317 -2.681 RESID 83 (K): HA 4.536 4.536 4.272 0.264 RESID 83 (K): CA 53.798 53.798 55.197 -1.399 RESID 83 (K): CB 32.409 32.409 32.319 0.090 RESID 83 (K): H 8.294 8.294 8.271 0.023 RESID 84 (P): HA 4.284 4.284 4.363 -0.079 RESID 84 (P): C 176.764 176.764 175.800 0.964 RESID 84 (P): CA 62.493 62.493 62.890 -0.397 RESID 84 (P): CB 32.655 32.655 32.159 0.496 RESID 85 (Q): N 121.416 121.416 121.272 0.144 RESID 85 (Q): HA 4.132 4.132 4.192 -0.060 RESID 85 (Q): C 174.852 174.852 175.498 -0.646 RESID 85 (Q): CA 56.060 56.060 56.099 -0.039 RESID 85 (Q): CB 29.855 29.855 28.270 1.585 RESID 85 (Q): H 8.452 8.452 8.576 -0.124 RESID 86 (R): N 120.936 120.936 123.919 -2.983 RESID 86 (R): HA 5.172 5.172 4.844 0.328 RESID 86 (R): C 174.992 174.992 175.502 -0.510 RESID 86 (R): CA 54.402 54.402 54.318 0.084 RESID 86 (R): CB 33.429 33.429 33.656 -0.227 RESID 86 (R): H 8.250 8.250 8.315 -0.065 RESID 87 (H): N 120.565 120.565 120.499 0.066 RESID 87 (H): HA 4.709 4.709 4.807 -0.098 RESID 87 (H): C 173.682 173.682 173.446 0.236 RESID 87 (H): CA 54.309 54.309 54.759 -0.450 RESID 87 (H): CB 33.219 33.219 31.125 2.094 RESID 87 (H): H 8.640 8.640 8.987 -0.347 RESID 88 (M): N 126.604 126.604 125.016 1.588 RESID 88 (M): HA 5.314 5.314 5.085 0.229 RESID 88 (M): C 173.456 173.456 173.913 -0.457 RESID 88 (M): CA 54.846 54.846 54.536 0.310 RESID 88 (M): CB 35.530 35.530 34.314 1.216 RESID 88 (M): H 8.732 8.732 8.706 0.026 RESID 89 (F): N 122.330 122.330 125.880 -3.550 RESID 89 (F): HA 5.204 5.204 5.289 -0.085 RESID 89 (F): C 174.358 174.358 175.394 -1.036 RESID 89 (F): CA 56.393 56.393 55.974 0.419 RESID 89 (F): CB 44.121 44.121 41.643 2.478 RESID 89 (F): H 9.010 9.010 8.939 0.071 RESID 90 (S): N 116.015 116.015 117.484 -1.469 RESID 90 (S): HA 5.688 5.688 4.967 0.721 RESID 90 (S): C 173.008 173.008 173.702 -0.694 RESID 90 (S): CA 56.662 56.662 57.914 -1.252 RESID 90 (S): CB 64.633 64.633 63.601 1.032 RESID 90 (S): H 8.668 8.668 9.031 -0.363 RESID 91 (F): N 120.694 120.694 123.316 -2.622 RESID 91 (F): HA 4.891 4.891 4.853 0.038 RESID 91 (F): C 174.404 174.404 176.182 -1.778 RESID 91 (F): CA 57.407 57.407 57.360 0.047 RESID 91 (F): CB 43.362 43.362 41.427 1.935 RESID 91 (F): H 9.034 9.034 8.818 0.216 RESID 92 (N): N 115.828 115.828 116.075 -0.247 RESID 92 (N): HA 5.091 5.091 4.841 0.250 RESID 92 (N): C 174.806 174.806 174.110 0.696 RESID 92 (N): CA 52.209 52.209 53.644 -1.435 RESID 92 (N): CB 39.968 39.968 40.436 -0.468 RESID 92 (N): H 9.124 9.124 9.040 0.084 RESID 93 (N): N 118.291 118.291 117.546 0.745 RESID 93 (N): HA 4.896 4.896 4.876 0.020 RESID 93 (N): C 174.500 174.500 174.863 -0.363 RESID 93 (N): CA 52.983 52.983 52.348 0.635 RESID 93 (N): CB 41.935 41.935 40.460 1.475 RESID 93 (N): H 7.272 7.272 7.755 -0.483 RESID 94 (R): N 128.964 128.964 126.764 2.200 RESID 94 (R): HA 3.862 3.862 4.110 -0.248 RESID 94 (R): C 176.714 176.714 177.708 -0.994 RESID 94 (R): CA 59.161 59.161 58.096 1.065 RESID 94 (R): CB 30.096 30.096 29.946 0.150 RESID 94 (R): H 9.319 9.319 8.946 0.373 RESID 95 (T): N 115.620 115.620 117.072 -1.452 RESID 95 (T): HA 4.022 4.022 4.110 -0.088 RESID 95 (T): C 176.610 176.610 175.989 0.621 RESID 95 (T): CA 66.333 66.333 66.888 -0.554 RESID 95 (T): CB 68.284 68.284 68.294 -0.010 RESID 95 (T): H 7.997 7.997 8.829 -0.832 RESID 96 (V): N 121.797 121.797 122.032 -0.235 RESID 96 (V): HA 3.769 3.769 3.666 0.103 RESID 96 (V): C 177.458 177.458 178.254 -0.796 RESID 96 (V): CA 66.023 66.023 66.736 -0.712 RESID 96 (V): CB 32.228 32.228 31.035 1.193 RESID 96 (V): H 7.590 7.590 8.157 -0.567 RESID 97 (M): N 117.351 117.351 116.355 0.996 RESID 97 (M): HA 2.326 2.326 3.651 -1.325 RESID 97 (M): C 177.129 177.129 177.122 0.007 RESID 97 (M): CA 59.601 59.601 59.189 0.412 RESID 97 (M): CB 32.599 32.599 31.322 1.277 RESID 97 (M): H 7.324 7.324 8.403 -1.079 RESID 98 (D): N 118.005 118.005 119.676 -1.671 RESID 98 (D): HA 4.307 4.307 4.287 0.020 RESID 98 (D): C 178.760 178.760 178.272 0.488 RESID 98 (D): CA 57.695 57.695 57.566 0.129 RESID 98 (D): CB 39.793 39.793 40.839 -1.046 RESID 98 (D): H 8.703 8.703 7.647 1.056 RESID 99 (N): N 120.289 120.289 118.517 1.772 RESID 99 (N): HA 4.475 4.475 4.524 -0.049 RESID 99 (N): C 178.049 178.049 177.759 0.290 RESID 99 (N): CA 56.120 56.120 55.895 0.225 RESID 99 (N): CB 38.484 38.484 38.450 0.034 RESID 99 (N): H 8.102 8.102 7.951 0.151 RESID 100 (I): N 121.008 121.008 121.638 -0.630 RESID 100 (I): HA 3.632 3.632 3.974 -0.342 RESID 100 (I): C 177.363 177.363 178.113 -0.750 RESID 100 (I): CA 62.735 62.735 64.241 -1.506 RESID 100 (I): CB 35.716 35.716 37.199 -1.483 RESID 100 (I): H 8.029 8.029 8.541 -0.512 RESID 101 (K): N 120.688 120.688 119.786 0.902 RESID 101 (K): HA 3.660 3.660 3.932 -0.272 RESID 101 (K): C 177.135 177.135 178.967 -1.832 RESID 101 (K): CA 60.407 60.407 59.574 0.833 RESID 101 (K): CB 32.896 32.896 31.887 1.009 RESID 101 (K): H 8.905 8.905 8.324 0.581 RESID 102 (M): N 116.315 116.315 116.892 -0.577 RESID 102 (M): HA 4.217 4.217 4.362 -0.145 RESID 102 (M): C 178.914 178.914 178.128 0.786 RESID 102 (M): CA 58.524 58.524 58.417 0.107 RESID 102 (M): CB 32.514 32.514 32.222 0.292 RESID 102 (M): H 8.051 8.051 7.837 0.214 RESID 103 (T): N 118.115 118.115 117.705 0.410 RESID 103 (T): HA 4.072 4.072 3.879 0.193 RESID 103 (T): C 176.381 176.381 176.493 -0.112 RESID 103 (T): CA 66.307 66.307 67.334 -1.027 RESID 103 (T): CB 67.872 67.872 68.420 -0.548 RESID 103 (T): H 7.707 7.707 7.468 0.239 RESID 104 (L): N 119.344 119.344 121.485 -2.141 RESID 104 (L): HA 3.867 3.867 3.830 0.037 RESID 104 (L): C 178.001 178.001 178.734 -0.733 RESID 104 (L): CA 58.007 58.007 58.659 -0.652 RESID 104 (L): CB 42.747 42.747 41.402 1.345 RESID 104 (L): H 8.535 8.535 8.019 0.516 RESID 105 (Q): N 118.941 118.941 117.194 1.747 RESID 105 (Q): HA 3.921 3.921 3.869 0.052 RESID 105 (Q): C 178.769 178.769 178.804 -0.035 RESID 105 (Q): CA 59.332 59.332 59.156 0.176 RESID 105 (Q): CB 28.215 28.215 28.098 0.117 RESID 105 (Q): H 8.671 8.671 8.617 0.054 RESID 106 (Q): N 118.101 118.101 118.827 -0.726 RESID 106 (Q): HA 4.001 4.001 4.066 -0.065 RESID 106 (Q): C 178.531 178.531 178.605 -0.074 RESID 106 (Q): CA 58.720 58.720 58.764 -0.044 RESID 106 (Q): CB 28.497 28.497 28.487 0.010 RESID 106 (Q): H 7.584 7.584 7.677 -0.093 RESID 107 (I): N 120.124 120.124 120.109 0.015 RESID 107 (I): HA 3.468 3.468 3.715 -0.247 RESID 107 (I): C 177.495 177.495 178.502 -1.007 RESID 107 (I): CA 65.381 65.381 65.071 0.310 RESID 107 (I): CB 39.171 39.171 37.849 1.322 RESID 107 (I): H 7.810 7.810 7.728 0.082 RESID 108 (I): N 117.537 117.537 120.347 -2.810 RESID 108 (I): HA 3.779 3.779 3.778 0.001 RESID 108 (I): C 179.098 179.098 179.179 -0.081 RESID 108 (I): CA 65.498 65.498 65.368 0.130 RESID 108 (I): CB 38.179 38.179 37.401 0.778 RESID 108 (I): H 8.760 8.760 8.387 0.373 RESID 109 (S): N 114.087 114.087 116.451 -2.364 RESID 109 (S): HA 4.195 4.195 4.083 0.112 RESID 109 (S): C 176.243 176.243 176.138 0.105 RESID 109 (S): CA 61.703 61.703 62.221 -0.518 RESID 109 (S): CB 62.813 62.813 62.794 0.019 RESID 109 (S): H 7.846 7.846 8.304 -0.458 RESID 110 (R): N 121.134 121.134 119.705 1.429 RESID 110 (R): HA 4.134 4.134 4.043 0.091 RESID 110 (R): C 178.622 178.622 177.497 1.125 RESID 110 (R): CA 58.494 58.494 58.552 -0.058 RESID 110 (R): CB 29.869 29.869 30.386 -0.517 RESID 110 (R): H 7.529 7.529 7.874 -0.345 RESID 111 (Y): N 117.237 117.237 115.627 1.610 RESID 111 (Y): HA 4.750 4.750 4.534 0.216 RESID 111 (Y): C 177.148 177.148 176.387 0.761 RESID 111 (Y): CA 57.885 57.885 59.058 -1.173 RESID 111 (Y): CB 37.510 37.510 38.857 -1.347 RESID 111 (Y): H 7.495 7.495 8.090 -0.595 RESID 112 (K): N 120.835 120.835 119.544 1.291 RESID 112 (K): HA 4.324 4.324 4.196 0.128 RESID 112 (K): C 177.413 177.413 178.428 -1.015 RESID 112 (K): CA 57.658 57.658 58.442 -0.784 RESID 112 (K): CB 32.803 32.803 32.405 0.398 RESID 112 (K): H 7.779 7.779 7.682 0.097 RESID 113 (D): N 120.460 120.460 119.123 1.337 RESID 113 (D): HA 4.628 4.628 4.444 0.184 RESID 113 (D): C 176.557 176.557 176.282 0.275 RESID 113 (D): CA 54.538 54.538 56.273 -1.735 RESID 113 (D): CB 41.120 41.120 40.773 0.347 RESID 113 (D): H 8.220 8.220 7.864 0.356 RESID 114 (A): N 123.641 123.641 119.247 4.394 RESID 114 (A): HA 4.340 4.340 4.556 -0.216 RESID 114 (A): C 177.969 177.969 176.178 1.791 RESID 114 (A): CA 52.968 52.968 51.598 1.370 RESID 114 (A): CB 19.190 19.190 19.456 -0.266 RESID 114 (A): H 8.021 8.021 7.793 0.228 N HA C CA CB H RESID 3 (H): ----- 0.091 -0.012 -0.312 2.192 ----- RESID 4 (S): 1.169 0.328 0.531 -0.617 -0.324 0.426 RESID 5 (G): -0.009 ----- -1.378 -0.136 ----- -0.333 RESID 6 (A): 1.453 0.539 0.979 0.296 -0.341 0.123 RESID 7 (A): -3.706 -0.105 0.902 0.834 1.972 -0.117 RESID 8 (I): 4.304 -0.148 0.556 -0.863 0.103 0.344 RESID 9 (F): 0.431 -0.309 0.403 -0.059 -1.650 -0.560 RESID 10 (E): 0.160 -0.411 -0.312 0.231 -0.833 0.296 RESID 11 (K): -6.826 -0.532 0.361 1.170 -1.489 -0.342 RESID 12 (V): 3.821 0.047 0.400 1.912 -0.009 0.771 RESID 13 (S): -1.486 0.052 0.855 1.031 0.350 -0.023 RESID 14 (G): -1.684 ----- 0.408 2.093 ----- -0.662 RESID 15 (I): 4.071 0.443 1.321 0.476 0.042 0.452 RESID 16 (I): 3.826 0.386 -0.658 0.344 -0.029 0.753 RESID 17 (A): -3.331 -0.008 -0.346 1.053 0.707 0.313 RESID 18 (I): -3.547 0.256 -1.165 -0.469 0.924 0.300 RESID 19 (N): 1.020 -0.003 0.565 -0.416 -2.095 0.202 RESID 20 (E): -3.833 0.106 1.381 -0.468 0.910 0.138 RESID 21 (D): -0.929 -0.037 -0.132 1.668 -1.384 0.252 RESID 22 (V): -6.854 0.030 -2.158 -1.630 0.317 -0.752 RESID 23 (S): -3.330 0.206 ----- -3.336 2.556 -0.271 RESID 24 (P): ----- 0.501 -2.099 -0.470 3.059 ----- RESID 25 (A): -6.615 0.474 -1.200 -0.846 1.047 -0.466 RESID 26 (E): -6.691 -0.546 -0.907 -0.187 0.866 -0.369 RESID 27 (L): -2.023 0.011 -0.529 0.450 0.848 -0.154 RESID 28 (T): -1.001 0.437 -0.540 -0.913 1.610 0.565 RESID 29 (W): -2.551 0.321 -0.700 -0.703 1.419 -0.020 RESID 30 (R): -4.513 -0.252 -0.677 -0.105 0.857 -1.236 RESID 31 (S): -4.451 0.864 1.454 -0.405 0.741 -0.555 RESID 32 (T): 2.772 -0.016 -0.178 -0.268 -0.175 0.440 RESID 33 (D): -0.233 0.155 -0.396 -0.329 0.356 -0.131 RESID 34 (G): -0.097 ----- -1.180 0.067 ----- 0.342 RESID 35 (D): -4.161 0.020 -1.292 -1.329 -0.634 -0.244 RESID 36 (K): 0.975 0.133 -0.472 -0.259 0.761 -0.513 RESID 37 (V): -1.202 0.002 0.031 -1.148 1.954 -0.098 RESID 38 (H): -2.532 0.051 -0.598 1.531 1.448 -0.012 RESID 39 (T): 1.082 -0.003 -0.509 -0.569 0.919 -0.136 RESID 40 (V): -0.569 -0.228 0.084 -0.241 0.365 0.184 RESID 41 (V): 0.879 -0.301 2.198 1.521 0.068 0.092 RESID 42 (L): 0.320 -0.020 -1.958 0.187 0.050 0.130 RESID 43 (S): -1.428 -0.046 -0.270 -1.553 -1.938 -1.220 RESID 44 (T): -2.328 0.331 -1.171 -1.698 1.156 0.137 RESID 45 (I): -1.652 0.059 -1.687 -2.299 -0.021 -0.361 RESID 46 (D): -2.071 0.246 -0.675 -2.314 2.322 0.641 RESID 47 (K): -3.916 0.082 -1.313 0.162 0.543 -0.303 RESID 48 (L): 0.509 -0.129 -0.863 0.190 -0.117 0.461 RESID 49 (Q): -1.188 0.585 0.158 0.007 1.139 0.143 RESID 50 (A): -0.702 0.515 0.610 -0.667 2.400 1.002 RESID 51 (T): -3.554 0.267 ----- -2.643 -0.753 -0.223 RESID 52 (P): ----- 0.094 0.772 -0.234 0.541 ----- RESID 53 (A): 2.899 -0.076 -0.994 0.420 -0.604 0.511 RESID 54 (S): -4.493 -0.156 -0.174 -0.557 -0.422 -0.498 RESID 55 (S): 0.807 0.080 0.602 -0.391 -0.199 0.154 RESID 56 (E): 1.678 -0.180 0.761 0.940 -0.197 0.075 RESID 57 (K): 0.189 -0.275 -0.548 1.011 -0.121 0.511 RESID 58 (M): 6.458 -0.542 -1.207 0.522 0.654 0.182 RESID 59 (M): -1.332 0.556 0.750 -0.773 1.486 0.034 RESID 60 (L): -4.261 0.453 -0.072 -0.319 1.724 0.170 RESID 61 (R): -0.816 0.297 -1.030 -0.706 1.770 0.532 RESID 62 (L): -2.453 0.278 -0.662 -0.109 0.416 -0.240 RESID 63 (I): -1.197 0.377 0.699 0.154 1.191 -0.197 RESID 64 (G): 0.847 ----- -0.940 1.724 ----- 1.188 RESID 65 (K): -3.278 0.112 0.877 -0.328 1.456 -0.204 RESID 66 (V): -0.795 -0.031 -0.194 1.046 -1.446 0.467 RESID 67 (D): -1.146 0.028 0.694 -0.498 -1.131 0.154 RESID 68 (E): 2.856 -0.142 -0.906 0.380 -0.008 -0.166 RESID 69 (S): -1.790 0.043 0.063 -0.856 0.259 0.089 RESID 70 (K): 3.630 -0.197 0.965 0.751 0.588 0.068 RESID 71 (K): -0.731 0.324 -0.191 -0.799 0.175 0.114 RESID 72 (R): -0.293 0.168 -0.237 -1.030 0.704 0.264 RESID 73 (K): 2.017 0.393 2.025 0.315 0.593 0.109 RESID 74 (D): 3.093 0.053 -0.808 -0.628 -1.068 0.020 RESID 75 (N): -1.876 -0.018 0.323 -0.600 0.003 -0.309 RESID 76 (E): 0.616 -0.069 0.137 0.334 0.337 0.211 RESID 77 (G): -0.574 ----- 0.175 0.082 ----- 0.267 RESID 78 (N): 1.591 0.030 0.622 -1.074 -0.283 0.247 RESID 79 (E): 6.503 -0.133 1.621 0.735 -0.842 0.680 RESID 80 (V): 2.123 -0.275 1.152 0.744 -1.847 -0.345 RESID 81 (V): 3.171 -0.071 ----- 1.447 -0.410 0.031 RESID 82 (P): ----- 0.087 0.349 -0.993 0.116 ----- RESID 83 (K): -2.681 0.264 ----- -1.399 0.090 0.023 RESID 84 (P): ----- -0.079 0.964 -0.397 0.496 ----- RESID 85 (Q): 0.144 -0.060 -0.646 -0.039 1.585 -0.124 RESID 86 (R): -2.983 0.328 -0.510 0.084 -0.227 -0.065 RESID 87 (H): 0.066 -0.098 0.236 -0.450 2.094 -0.347 RESID 88 (M): 1.588 0.229 -0.457 0.310 1.216 0.026 RESID 89 (F): -3.550 -0.085 -1.036 0.419 2.478 0.071 RESID 90 (S): -1.469 0.721 -0.694 -1.252 1.032 -0.363 RESID 91 (F): -2.622 0.038 -1.778 0.047 1.935 0.216 RESID 92 (N): -0.247 0.250 0.696 -1.435 -0.468 0.084 RESID 93 (N): 0.745 0.020 -0.363 0.635 1.475 -0.483 RESID 94 (R): 2.200 -0.248 -0.994 1.065 0.150 0.373 RESID 95 (T): -1.452 -0.088 0.621 -0.554 -0.010 -0.832 RESID 96 (V): -0.235 0.103 -0.796 -0.712 1.193 -0.567 RESID 97 (M): 0.996 -1.325 0.007 0.412 1.277 -1.079 RESID 98 (D): -1.671 0.020 0.488 0.129 -1.046 1.056 RESID 99 (N): 1.772 -0.049 0.290 0.225 0.034 0.151 RESID 100 (I): -0.630 -0.342 -0.750 -1.506 -1.483 -0.512 RESID 101 (K): 0.902 -0.272 -1.832 0.833 1.009 0.581 RESID 102 (M): -0.577 -0.145 0.786 0.107 0.292 0.214 RESID 103 (T): 0.410 0.193 -0.112 -1.027 -0.548 0.239 RESID 104 (L): -2.141 0.037 -0.733 -0.652 1.345 0.516 RESID 105 (Q): 1.747 0.052 -0.035 0.176 0.117 0.054 RESID 106 (Q): -0.726 -0.065 -0.074 -0.044 0.010 -0.093 RESID 107 (I): 0.015 -0.247 -1.007 0.310 1.322 0.082 RESID 108 (I): -2.810 0.001 -0.081 0.130 0.778 0.373 RESID 109 (S): -2.364 0.112 0.105 -0.518 0.019 -0.458 RESID 110 (R): 1.429 0.091 1.125 -0.058 -0.517 -0.345 RESID 111 (Y): 1.610 0.216 0.761 -1.173 -1.347 -0.595 RESID 112 (K): 1.291 0.128 -1.015 -0.784 0.398 0.097 RESID 113 (D): 1.337 0.184 0.275 -1.735 0.347 0.356 RESID 114 (A): 4.394 -0.216 1.791 1.370 -0.266 0.228 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 108 Average Difference: 0.535 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 118 Average Difference: -0.051 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 108 Average Difference: 0.114 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 113 Average Difference: 0.176 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 108 Average Difference: -0.374 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 108 Average Difference: -0.016 +/- 0.441 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 114.890 -1.670 RESID 2 (S): HA 4.409 4.409 4.418 -0.009 RESID 2 (S): CA 58.565 58.565 59.114 -0.549 RESID 2 (S): CB 63.414 63.414 63.467 -0.053 RESID 2 (S): H 8.081 8.081 8.308 -0.227 RESID 3 (H): HA 4.681 4.681 4.616 0.065 RESID 3 (H): C 173.780 173.780 173.929 -0.149 RESID 3 (H): CA 56.289 56.289 56.391 -0.102 RESID 3 (H): CB 31.190 31.190 29.243 1.947 RESID 4 (S): N 113.484 113.484 111.929 1.555 RESID 4 (S): HA 5.505 5.505 5.191 0.314 RESID 4 (S): C 173.501 173.501 173.009 0.492 RESID 4 (S): CA 56.954 56.954 57.485 -0.531 RESID 4 (S): CB 65.891 65.891 66.164 -0.273 RESID 4 (S): H 7.847 7.847 7.345 0.502 RESID 5 (G): N 106.967 106.967 107.020 -0.053 RESID 5 (G): C 170.858 170.858 172.259 -1.401 RESID 5 (G): CA 45.450 45.450 45.572 -0.122 RESID 5 (G): H 8.372 8.372 8.706 -0.334 RESID 6 (A): N 125.195 125.195 123.317 1.878 RESID 6 (A): HA 4.959 4.959 4.361 0.598 RESID 6 (A): C 176.769 176.769 176.010 0.759 RESID 6 (A): CA 52.665 52.665 52.429 0.236 RESID 6 (A): CB 19.395 19.395 19.726 -0.331 RESID 6 (A): H 8.655 8.655 8.519 0.136 RESID 7 (A): N 119.996 119.996 123.444 -3.448 RESID 7 (A): HA 4.657 4.657 4.651 0.006 RESID 7 (A): C 176.641 176.641 175.679 0.962 RESID 7 (A): CA 51.664 51.664 50.793 0.871 RESID 7 (A): CB 24.062 24.062 21.963 2.099 RESID 7 (A): H 8.394 8.394 8.462 -0.068 RESID 8 (I): N 125.532 125.532 120.905 4.627 RESID 8 (I): HA 4.983 4.983 5.176 -0.193 RESID 8 (I): C 175.220 175.220 174.663 0.557 RESID 8 (I): CA 59.884 59.884 60.497 -0.613 RESID 8 (I): CB 39.627 39.627 39.738 -0.111 RESID 8 (I): H 9.386 9.386 8.986 0.400 RESID 9 (F): N 128.767 128.767 127.534 1.233 RESID 9 (F): HA 4.300 4.300 4.589 -0.289 RESID 9 (F): C 173.883 173.883 174.356 -0.473 RESID 9 (F): CA 56.269 56.269 56.546 -0.277 RESID 9 (F): CB 39.568 39.568 41.318 -1.750 RESID 9 (F): H 8.459 8.459 8.907 -0.448 RESID 10 (E): N 126.457 126.457 127.030 -0.573 RESID 10 (E): HA 3.189 3.189 3.653 -0.464 RESID 10 (E): C 175.160 175.160 175.490 -0.330 RESID 10 (E): CA 56.736 56.736 56.777 -0.041 RESID 10 (E): CB 26.787 26.787 27.799 -1.012 RESID 10 (E): H 8.781 8.781 8.544 0.237 RESID 11 (K): N 105.522 105.522 110.538 -5.016 RESID 11 (K): HA 3.392 3.392 3.915 -0.523 RESID 11 (K): C 175.487 175.487 175.740 -0.253 RESID 11 (K): CA 58.485 58.485 57.230 1.255 RESID 11 (K): CB 30.123 30.123 30.906 -0.783 RESID 11 (K): H 7.943 7.943 8.251 -0.308 RESID 12 (V): N 123.689 123.689 121.713 1.976 RESID 12 (V): HA 4.410 4.410 4.341 0.069 RESID 12 (V): C 175.056 175.056 174.579 0.477 RESID 12 (V): CA 61.731 61.731 59.984 1.747 RESID 12 (V): CB 34.285 34.285 34.139 0.146 RESID 12 (V): H 7.928 7.928 7.244 0.684 RESID 13 (S): N 121.836 121.836 122.864 -1.028 RESID 13 (S): HA 4.622 4.622 4.585 0.037 RESID 13 (S): C 175.300 175.300 174.498 0.802 RESID 13 (S): CA 59.802 59.802 58.487 1.315 RESID 13 (S): CB 63.802 63.802 63.522 0.280 RESID 13 (S): H 8.876 8.876 8.754 0.122 RESID 14 (G): N 113.163 113.163 111.726 1.437 RESID 14 (G): C 172.710 172.710 172.428 0.282 RESID 14 (G): CA 46.539 46.539 44.565 1.974 RESID 14 (G): H 8.293 8.293 8.991 -0.698 RESID 15 (I): N 123.187 123.187 119.145 4.042 RESID 15 (I): HA 4.816 4.816 4.459 0.357 RESID 15 (I): C 175.337 175.337 173.727 1.610 RESID 15 (I): CA 59.289 59.289 59.162 0.127 RESID 15 (I): CB 41.576 41.576 41.408 0.168 RESID 15 (I): H 8.312 8.312 8.146 0.166 RESID 16 (I): N 127.686 127.686 123.774 3.912 RESID 16 (I): HA 4.984 4.984 4.579 0.405 RESID 16 (I): C 173.174 173.174 173.813 -0.639 RESID 16 (I): CA 59.710 59.710 59.461 0.249 RESID 16 (I): CB 41.731 41.731 41.862 -0.131 RESID 16 (I): H 9.437 9.437 8.681 0.756 RESID 17 (A): N 127.685 127.685 130.935 -3.250 RESID 17 (A): HA 5.085 5.085 5.082 0.003 RESID 17 (A): C 176.150 176.150 176.457 -0.307 RESID 17 (A): CA 51.438 51.438 50.404 1.034 RESID 17 (A): CB 22.193 22.193 21.509 0.685 RESID 17 (A): H 8.967 8.967 8.594 0.373 RESID 18 (I): N 122.208 122.208 125.928 -3.720 RESID 18 (I): HA 4.605 4.605 4.247 0.358 RESID 18 (I): C 174.221 174.221 175.239 -1.018 RESID 18 (I): CA 60.623 60.623 61.139 -0.516 RESID 18 (I): CB 39.112 39.112 37.824 1.288 RESID 18 (I): H 8.671 8.671 8.384 0.287 RESID 19 (N): N 127.465 127.465 126.562 0.903 RESID 19 (N): HA 5.056 5.056 5.052 0.004 RESID 19 (N): C 174.699 174.699 174.238 0.461 RESID 19 (N): CA 51.628 51.628 51.969 -0.341 RESID 19 (N): CB 39.483 39.483 41.429 -1.946 RESID 19 (N): H 9.368 9.368 9.093 0.275 RESID 20 (E): N 121.531 121.531 125.258 -3.727 RESID 20 (E): HA 4.679 4.679 4.584 0.095 RESID 20 (E): C 176.086 176.086 174.721 1.365 RESID 20 (E): CA 55.821 55.821 56.263 -0.442 RESID 20 (E): CB 30.862 30.862 29.906 0.956 RESID 20 (E): H 9.037 9.037 8.930 0.107 RESID 21 (D): N 121.027 121.027 121.848 -0.821 RESID 21 (D): HA 4.617 4.617 4.650 -0.033 RESID 21 (D): C 175.619 175.619 175.708 -0.089 RESID 21 (D): CA 55.514 55.514 53.831 1.683 RESID 21 (D): CB 40.466 40.466 41.802 -1.336 RESID 21 (D): H 8.718 8.718 8.465 0.253 RESID 22 (V): N 112.994 112.994 119.843 -6.849 RESID 22 (V): HA 4.314 4.314 4.276 0.038 RESID 22 (V): C 173.348 173.348 175.423 -2.075 RESID 22 (V): CA 59.105 59.105 60.732 -1.627 RESID 22 (V): CB 33.997 33.997 33.630 0.367 RESID 22 (V): H 6.836 6.836 7.591 -0.755 RESID 23 (S): N 114.901 114.901 118.332 -3.431 RESID 23 (S): HA 4.727 4.727 4.508 0.219 RESID 23 (S): CA 53.980 53.980 57.409 -3.429 RESID 23 (S): CB 64.760 64.760 62.234 2.526 RESID 23 (S): H 8.037 8.037 8.276 -0.239 RESID 24 (P): HA 4.759 4.759 4.198 0.561 RESID 24 (P): C 174.725 174.725 176.675 -1.950 RESID 24 (P): CA 62.802 62.802 63.301 -0.499 RESID 24 (P): CB 34.717 34.717 31.570 3.147 RESID 25 (A): N 120.409 120.409 125.694 -5.285 RESID 25 (A): HA 4.505 4.505 4.013 0.492 RESID 25 (A): C 175.721 175.721 176.510 -0.789 RESID 25 (A): CA 52.529 52.529 53.432 -0.903 RESID 25 (A): CB 20.511 20.511 19.419 1.093 RESID 25 (A): H 7.976 7.976 8.296 -0.320 RESID 26 (E): N 115.349 115.349 124.334 -8.985 RESID 26 (E): HA 5.044 5.044 5.347 -0.303 RESID 26 (E): C 174.523 174.523 174.675 -0.152 RESID 26 (E): CA 54.015 54.015 54.244 -0.229 RESID 26 (E): CB 34.441 34.441 34.087 0.355 RESID 26 (E): H 7.847 7.847 8.329 -0.482 RESID 27 (L): N 124.629 124.629 127.513 -2.884 RESID 27 (L): HA 5.043 5.043 5.139 -0.096 RESID 27 (L): C 174.666 174.666 175.184 -0.518 RESID 27 (L): CA 53.724 53.724 53.340 0.384 RESID 27 (L): CB 45.693 45.693 45.197 0.496 RESID 27 (L): H 8.892 8.892 9.239 -0.347 RESID 28 (T): N 121.622 121.622 121.600 0.022 RESID 28 (T): HA 5.195 5.195 4.773 0.422 RESID 28 (T): C 172.580 172.580 173.121 -0.541 RESID 28 (T): CA 61.093 61.093 62.499 -1.406 RESID 28 (T): CB 71.437 71.437 69.851 1.586 RESID 28 (T): H 9.287 9.287 8.679 0.608 RESID 29 (W): N 128.858 128.858 131.445 -2.587 RESID 29 (W): HA 5.444 5.444 5.168 0.276 RESID 29 (W): C 173.841 173.841 174.518 -0.677 RESID 29 (W): CA 55.788 55.788 56.434 -0.646 RESID 29 (W): CB 32.170 32.170 31.198 0.972 RESID 29 (W): H 9.417 9.417 9.472 -0.055 RESID 30 (R): N 126.363 126.363 130.845 -4.482 RESID 30 (R): HA 4.821 4.821 4.925 -0.104 RESID 30 (R): C 174.691 174.691 175.309 -0.618 RESID 30 (R): CA 53.280 53.280 53.377 -0.097 RESID 30 (R): CB 33.787 33.787 33.218 0.569 RESID 30 (R): H 7.606 7.606 8.898 -1.292 RESID 31 (S): N 118.374 118.374 122.565 -4.191 RESID 31 (S): HA 4.474 4.474 3.739 0.735 RESID 31 (S): C 176.390 176.390 175.038 1.352 RESID 31 (S): CA 57.733 57.733 58.295 -0.562 RESID 31 (S): CB 64.241 64.241 63.480 0.761 RESID 31 (S): H 8.092 8.092 8.688 -0.596 RESID 32 (T): N 119.285 119.285 116.409 2.876 RESID 32 (T): HA 3.847 3.847 3.862 -0.015 RESID 32 (T): C 175.560 175.560 175.844 -0.284 RESID 32 (T): CA 66.124 66.124 66.886 -0.762 RESID 32 (T): CB 68.466 68.466 68.802 -0.336 RESID 32 (T): H 8.543 8.543 8.121 0.422 RESID 33 (D): N 117.266 117.266 117.235 0.031 RESID 33 (D): HA 4.620 4.620 4.474 0.146 RESID 33 (D): C 177.018 177.018 177.716 -0.698 RESID 33 (D): CA 54.339 54.339 54.302 0.037 RESID 33 (D): CB 41.039 41.039 40.462 0.577 RESID 33 (D): H 8.225 8.225 8.240 -0.015 RESID 34 (G): N 109.131 109.131 107.879 1.252 RESID 34 (G): C 173.706 173.706 174.967 -1.261 RESID 34 (G): CA 45.385 45.385 45.695 -0.310 RESID 34 (G): H 7.927 7.927 7.561 0.366 RESID 35 (D): N 117.993 117.993 121.059 -3.066 RESID 35 (D): HA 4.510 4.510 4.609 -0.099 RESID 35 (D): C 175.306 175.306 176.240 -0.934 RESID 35 (D): CA 54.864 54.864 55.567 -0.703 RESID 35 (D): CB 41.079 41.079 41.892 -0.813 RESID 35 (D): H 8.254 8.254 8.828 -0.574 RESID 36 (K): N 120.358 120.358 119.500 0.858 RESID 36 (K): HA 4.834 4.834 4.744 0.090 RESID 36 (K): C 174.470 174.470 174.526 -0.056 RESID 36 (K): CA 55.514 55.514 55.438 0.076 RESID 36 (K): CB 35.770 35.770 35.801 -0.031 RESID 36 (K): H 7.762 7.762 8.257 -0.495 RESID 37 (V): N 121.764 121.764 122.780 -1.016 RESID 37 (V): HA 5.266 5.266 5.310 -0.044 RESID 37 (V): C 175.070 175.070 175.060 0.010 RESID 37 (V): CA 60.287 60.287 61.139 -0.852 RESID 37 (V): CB 35.927 35.927 34.782 1.145 RESID 37 (V): H 8.541 8.541 8.644 -0.103 RESID 38 (H): N 126.146 126.146 128.492 -2.346 RESID 38 (H): HA 5.033 5.033 4.929 0.104 RESID 38 (H): C 173.255 173.255 174.099 -0.844 RESID 38 (H): CA 55.786 55.786 54.627 1.159 RESID 38 (H): CB 33.911 33.911 32.180 1.731 RESID 38 (H): H 9.657 9.657 9.735 -0.078 RESID 39 (T): N 124.391 124.391 122.837 1.554 RESID 39 (T): HA 5.156 5.156 4.914 0.242 RESID 39 (T): C 173.060 173.060 173.351 -0.291 RESID 39 (T): CA 61.560 61.560 61.846 -0.286 RESID 39 (T): CB 70.687 70.687 69.862 0.825 RESID 39 (T): H 8.409 8.409 8.348 0.061 RESID 40 (V): N 125.985 125.985 124.917 1.068 RESID 40 (V): HA 3.942 3.942 4.184 -0.242 RESID 40 (V): C 174.674 174.674 174.200 0.474 RESID 40 (V): CA 60.322 60.322 60.418 -0.096 RESID 40 (V): CB 34.328 34.328 35.083 -0.755 RESID 40 (V): H 9.401 9.401 9.177 0.224 RESID 41 (V): N 129.778 129.778 128.897 0.881 RESID 41 (V): HA 3.976 3.976 4.084 -0.108 RESID 41 (V): C 179.340 179.340 176.914 2.426 RESID 41 (V): CA 63.698 63.698 62.140 1.558 RESID 41 (V): CB 30.943 30.943 30.930 0.013 RESID 41 (V): H 9.037 9.037 8.969 0.068 RESID 42 (L): N 130.014 130.014 129.556 0.458 RESID 42 (L): HA 3.942 3.942 3.938 0.004 RESID 42 (L): C 176.077 176.077 177.855 -1.778 RESID 42 (L): CA 58.613 58.613 58.541 0.072 RESID 42 (L): CB 40.702 40.702 40.815 -0.113 RESID 42 (L): H 9.191 9.191 8.333 0.858 RESID 43 (S): N 109.688 109.688 111.371 -1.683 RESID 43 (S): HA 3.910 3.910 3.983 -0.073 RESID 43 (S): C 175.364 175.364 176.435 -1.071 RESID 43 (S): CA 59.565 59.565 61.243 -1.678 RESID 43 (S): CB 61.202 61.202 63.094 -1.892 RESID 43 (S): H 6.970 6.970 8.139 -1.169 RESID 44 (T): N 110.354 110.354 115.076 -4.722 RESID 44 (T): HA 4.501 4.501 4.187 0.314 RESID 44 (T): C 173.394 173.394 174.514 -1.120 RESID 44 (T): CA 62.031 62.031 63.786 -1.755 RESID 44 (T): CB 69.800 69.800 68.427 1.373 RESID 44 (T): H 7.654 7.654 7.707 -0.053 RESID 45 (I): N 120.858 120.858 122.685 -1.827 RESID 45 (I): HA 4.303 4.303 4.342 -0.039 RESID 45 (I): C 173.755 173.755 176.647 -2.892 RESID 45 (I): CA 57.813 57.813 60.232 -2.419 RESID 45 (I): CB 36.420 36.420 36.307 0.113 RESID 45 (I): H 7.092 7.092 7.424 -0.332 RESID 46 (D): N 126.504 126.504 129.923 -3.419 RESID 46 (D): HA 4.711 4.711 4.450 0.261 RESID 46 (D): C 175.349 175.349 175.904 -0.555 RESID 46 (D): CA 54.768 54.768 56.524 -1.756 RESID 46 (D): CB 44.576 44.576 42.264 2.312 RESID 46 (D): H 9.336 9.336 8.922 0.414 RESID 47 (K): N 111.972 111.972 115.232 -3.260 RESID 47 (K): HA 4.777 4.777 4.688 0.089 RESID 47 (K): C 172.777 172.777 174.143 -1.366 RESID 47 (K): CA 54.606 54.606 53.889 0.717 RESID 47 (K): CB 36.723 36.723 36.191 0.532 RESID 47 (K): H 7.548 7.548 7.834 -0.286 RESID 48 (L): N 123.104 123.104 122.111 0.993 RESID 48 (L): HA 5.144 5.144 5.149 -0.005 RESID 48 (L): C 174.786 174.786 175.266 -0.480 RESID 48 (L): CA 53.158 53.158 53.111 0.047 RESID 48 (L): CB 45.152 45.152 45.362 -0.210 RESID 48 (L): H 8.943 8.943 8.384 0.559 RESID 49 (Q): N 121.369 121.369 122.083 -0.714 RESID 49 (Q): HA 5.300 5.300 4.740 0.560 RESID 49 (Q): C 174.555 174.555 173.966 0.589 RESID 49 (Q): CA 53.453 53.453 53.444 0.008 RESID 49 (Q): CB 33.725 33.725 33.381 0.344 RESID 49 (Q): H 9.206 9.206 8.873 0.333 RESID 50 (A): N 122.404 122.404 122.676 -0.272 RESID 50 (A): HA 5.744 5.744 5.385 0.359 RESID 50 (A): C 176.893 176.893 176.346 0.547 RESID 50 (A): CA 50.451 50.451 51.225 -0.774 RESID 50 (A): CB 24.228 24.228 22.081 2.147 RESID 50 (A): H 9.183 9.183 8.287 0.896 RESID 51 (T): N 112.947 112.947 115.865 -2.918 RESID 51 (T): HA 4.551 4.551 4.186 0.365 RESID 51 (T): CA 59.100 59.100 61.971 -2.871 RESID 51 (T): CB 67.909 67.909 68.391 -0.482 RESID 51 (T): H 8.251 8.251 8.372 -0.121 RESID 52 (P): HA 4.528 4.528 4.410 0.118 RESID 52 (P): C 178.237 178.237 177.621 0.616 RESID 52 (P): CA 62.403 62.403 62.470 -0.067 RESID 52 (P): CB 32.651 32.651 32.537 0.114 RESID 53 (A): N 125.719 125.719 123.023 2.696 RESID 53 (A): HA 4.046 4.046 4.113 -0.067 RESID 53 (A): C 177.483 177.483 178.878 -1.395 RESID 53 (A): CA 54.810 54.810 54.417 0.393 RESID 53 (A): CB 18.059 18.059 18.588 -0.529 RESID 53 (A): H 8.977 8.977 8.416 0.561 RESID 54 (S): N 107.182 107.182 111.057 -3.875 RESID 54 (S): HA 4.243 4.243 4.322 -0.079 RESID 54 (S): C 174.749 174.749 174.899 -0.150 RESID 54 (S): CA 58.017 58.017 58.885 -0.868 RESID 54 (S): CB 62.948 62.948 63.280 -0.332 RESID 54 (S): H 7.580 7.580 8.150 -0.570 RESID 55 (S): N 117.153 117.153 116.674 0.479 RESID 55 (S): HA 4.475 4.475 4.433 0.042 RESID 55 (S): C 174.748 174.748 174.822 -0.074 RESID 55 (S): CA 57.377 57.377 58.436 -1.059 RESID 55 (S): CB 63.926 63.926 64.124 -0.198 RESID 55 (S): H 7.638 7.638 7.542 0.096 RESID 56 (E): N 124.695 124.695 123.256 1.439 RESID 56 (E): HA 4.158 4.158 4.377 -0.219 RESID 56 (E): C 177.700 177.700 176.529 1.171 RESID 56 (E): CA 57.709 57.709 56.882 0.827 RESID 56 (E): CB 29.609 29.609 29.604 0.005 RESID 56 (E): H 8.849 8.849 8.641 0.208 RESID 57 (K): N 119.271 119.271 119.596 -0.325 RESID 57 (K): HA 4.279 4.279 4.796 -0.517 RESID 57 (K): C 175.724 175.724 174.998 0.726 RESID 57 (K): CA 55.936 55.936 54.259 1.677 RESID 57 (K): CB 33.696 33.696 34.272 -0.576 RESID 57 (K): H 8.131 8.131 7.869 0.262 RESID 58 (M): N 123.812 123.812 116.747 7.065 RESID 58 (M): HA 4.300 4.300 5.048 -0.748 RESID 58 (M): C 173.986 173.986 175.124 -1.138 RESID 58 (M): CA 55.182 55.182 54.573 0.609 RESID 58 (M): CB 35.153 35.153 34.246 0.907 RESID 58 (M): H 8.852 8.852 8.696 0.156 RESID 59 (M): N 120.577 120.577 122.021 -1.444 RESID 59 (M): HA 5.867 5.867 5.171 0.696 RESID 59 (M): C 174.295 174.295 173.278 1.017 RESID 59 (M): CA 54.993 54.993 55.709 -0.716 RESID 59 (M): CB 39.392 39.392 37.639 1.753 RESID 59 (M): H 8.398 8.398 8.388 0.010 RESID 60 (L): N 118.074 118.074 123.108 -5.034 RESID 60 (L): HA 5.605 5.605 5.213 0.392 RESID 60 (L): C 175.431 175.431 175.422 0.009 RESID 60 (L): CA 53.228 53.228 53.670 -0.443 RESID 60 (L): CB 47.564 47.564 45.845 1.719 RESID 60 (L): H 9.111 9.111 8.894 0.217 RESID 61 (R): N 121.153 121.153 122.209 -1.056 RESID 61 (R): HA 5.424 5.424 5.111 0.313 RESID 61 (R): C 173.401 173.401 174.420 -1.019 RESID 61 (R): CA 54.871 54.871 55.616 -0.745 RESID 61 (R): CB 35.008 35.008 33.237 1.771 RESID 61 (R): H 9.304 9.304 9.078 0.226 RESID 62 (L): N 126.808 126.808 128.930 -2.122 RESID 62 (L): HA 5.084 5.084 4.774 0.310 RESID 62 (L): C 175.411 175.411 176.040 -0.629 RESID 62 (L): CA 54.627 54.627 54.727 -0.100 RESID 62 (L): CB 43.161 43.161 42.906 0.255 RESID 62 (L): H 9.276 9.276 9.498 -0.222 RESID 63 (I): N 123.262 123.262 125.151 -1.889 RESID 63 (I): HA 4.629 4.629 4.271 0.358 RESID 63 (I): C 176.350 176.350 175.919 0.431 RESID 63 (I): CA 59.694 59.694 59.094 0.600 RESID 63 (I): CB 38.320 38.320 36.883 1.437 RESID 63 (I): H 8.953 8.953 9.141 -0.188 RESID 64 (G): N 115.430 115.430 114.790 0.640 RESID 64 (G): C 172.416 172.416 173.559 -1.143 RESID 64 (G): CA 45.534 45.534 44.180 1.354 RESID 64 (G): H 9.350 9.350 8.585 0.765 RESID 65 (K): N 119.208 119.208 122.696 -3.488 RESID 65 (K): HA 4.295 4.295 4.252 0.043 RESID 65 (K): C 177.456 177.456 176.265 1.191 RESID 65 (K): CA 56.530 56.530 56.934 -0.404 RESID 65 (K): CB 34.380 34.380 32.973 1.407 RESID 65 (K): H 8.333 8.333 8.715 -0.382 RESID 66 (V): N 122.256 122.256 121.900 0.356 RESID 66 (V): HA 4.058 4.058 4.222 -0.164 RESID 66 (V): C 175.216 175.216 174.716 0.500 RESID 66 (V): CA 62.123 62.123 60.227 1.896 RESID 66 (V): CB 33.178 33.178 34.113 -0.935 RESID 66 (V): H 8.641 8.641 8.215 0.426 RESID 67 (D): N 125.523 125.523 123.760 1.763 RESID 67 (D): HA 4.702 4.702 4.750 -0.048 RESID 67 (D): C 176.603 176.603 175.860 0.743 RESID 67 (D): CA 53.140 53.140 53.288 -0.147 RESID 67 (D): CB 40.986 40.986 41.702 -0.716 RESID 67 (D): H 8.449 8.449 8.533 -0.084 RESID 68 (E): N 124.359 124.359 124.106 0.253 RESID 68 (E): HA 4.090 4.090 4.321 -0.231 RESID 68 (E): C 177.363 177.363 177.226 0.137 RESID 68 (E): CA 57.723 57.723 57.362 0.361 RESID 68 (E): CB 29.524 29.524 29.715 -0.191 RESID 68 (E): H 8.744 8.744 8.805 -0.061 RESID 69 (S): N 115.431 115.431 114.072 1.359 RESID 69 (S): HA 4.323 4.323 4.368 -0.045 RESID 69 (S): C 175.174 175.174 175.292 -0.118 RESID 69 (S): CA 60.092 60.092 59.449 0.643 RESID 69 (S): CB 63.269 63.269 63.629 -0.360 RESID 69 (S): H 8.489 8.489 7.992 0.497 RESID 70 (K): N 121.620 121.620 122.836 -1.216 RESID 70 (K): HA 4.402 4.402 4.390 0.012 RESID 70 (K): C 176.113 176.113 176.134 -0.021 RESID 70 (K): CA 55.327 55.327 54.524 0.803 RESID 70 (K): CB 32.469 32.469 30.539 1.930 RESID 70 (K): H 7.674 7.674 8.529 -0.855 RESID 71 (K): N 120.790 120.790 123.398 -2.608 RESID 71 (K): HA 4.401 4.401 4.144 0.257 RESID 71 (K): C 176.082 176.082 176.245 -0.163 RESID 71 (K): CA 56.618 56.618 57.208 -0.590 RESID 71 (K): CB 33.219 33.219 32.979 0.240 RESID 71 (K): H 7.706 7.706 7.704 0.002 RESID 72 (R): N 121.972 121.972 122.775 -0.803 RESID 72 (R): HA 4.585 4.585 4.428 0.157 RESID 72 (R): C 175.131 175.131 175.658 -0.527 RESID 72 (R): CA 54.971 54.971 55.770 -0.799 RESID 72 (R): CB 32.338 32.338 31.470 0.868 RESID 72 (R): H 8.414 8.414 8.843 -0.429 RESID 73 (K): N 121.176 121.176 119.158 2.018 RESID 73 (K): HA 4.915 4.915 4.510 0.405 RESID 73 (K): C 176.935 176.935 175.170 1.765 RESID 73 (K): CA 55.273 55.273 54.825 0.448 RESID 73 (K): CB 34.561 34.561 33.975 0.586 RESID 73 (K): H 8.386 8.386 8.329 0.057 RESID 74 (D): N 122.023 122.023 121.221 0.802 RESID 74 (D): HA 4.642 4.642 4.683 -0.041 RESID 74 (D): C 177.387 177.387 177.948 -0.561 RESID 74 (D): CA 52.817 52.817 53.825 -1.008 RESID 74 (D): CB 40.969 40.969 42.966 -1.997 RESID 74 (D): H 8.575 8.575 8.502 0.073 RESID 75 (N): N 116.185 116.185 118.604 -2.419 RESID 75 (N): HA 4.527 4.527 4.492 0.035 RESID 75 (N): C 175.911 175.911 175.554 0.357 RESID 75 (N): CA 54.797 54.797 55.540 -0.743 RESID 75 (N): CB 38.208 38.208 37.694 0.514 RESID 75 (N): H 8.419 8.419 8.624 -0.205 RESID 76 (E): N 118.907 118.907 118.126 0.781 RESID 76 (E): HA 4.378 4.378 4.346 0.032 RESID 76 (E): C 176.475 176.475 176.377 0.098 RESID 76 (E): CA 56.177 56.177 55.882 0.295 RESID 76 (E): CB 30.076 30.076 29.460 0.616 RESID 76 (E): H 8.154 8.154 8.235 -0.081 RESID 77 (G): N 108.004 108.004 109.452 -1.448 RESID 77 (G): C 174.155 174.155 174.117 0.038 RESID 77 (G): CA 45.230 45.230 45.835 -0.605 RESID 77 (G): H 8.094 8.094 8.286 -0.192 RESID 78 (N): N 119.879 119.879 115.525 4.354 RESID 78 (N): HA 4.723 4.723 4.548 0.175 RESID 78 (N): C 174.939 174.939 174.215 0.724 RESID 78 (N): CA 52.930 52.930 53.916 -0.986 RESID 78 (N): CB 39.047 39.047 39.678 -0.631 RESID 78 (N): H 8.560 8.560 8.257 0.303 RESID 79 (E): N 121.609 121.609 117.823 3.786 RESID 79 (E): HA 4.475 4.475 5.031 -0.556 RESID 79 (E): C 176.208 176.208 174.253 1.955 RESID 79 (E): CA 56.618 56.618 55.525 1.093 RESID 79 (E): CB 30.573 30.573 32.184 -1.611 RESID 79 (E): H 8.679 8.679 7.699 0.980 RESID 80 (V): N 123.870 123.870 120.232 3.638 RESID 80 (V): HA 4.252 4.252 4.461 -0.209 RESID 80 (V): C 175.435 175.435 173.867 1.568 RESID 80 (V): CA 61.361 61.361 60.690 0.671 RESID 80 (V): CB 33.633 33.633 35.828 -2.195 RESID 80 (V): H 8.580 8.580 9.099 -0.519 RESID 81 (V): N 126.420 126.420 124.916 1.504 RESID 81 (V): HA 4.418 4.418 4.479 -0.061 RESID 81 (V): CA 59.626 59.626 58.099 1.527 RESID 81 (V): CB 33.062 33.062 32.935 0.127 RESID 81 (V): H 8.402 8.402 8.450 -0.048 RESID 82 (P): HA 4.417 4.417 4.584 -0.167 RESID 82 (P): C 175.972 175.972 175.644 0.328 RESID 82 (P): CA 62.565 62.565 62.719 -0.154 RESID 82 (P): CB 32.251 32.251 32.239 0.012 RESID 83 (K): N 121.636 121.636 123.827 -2.191 RESID 83 (K): HA 4.536 4.536 4.359 0.177 RESID 83 (K): CA 53.798 53.798 54.609 -0.811 RESID 83 (K): CB 32.409 32.409 32.445 -0.036 RESID 83 (K): H 8.294 8.294 8.331 -0.037 RESID 84 (P): HA 4.284 4.284 4.370 -0.086 RESID 84 (P): C 176.764 176.764 175.843 0.921 RESID 84 (P): CA 62.493 62.493 63.301 -0.808 RESID 84 (P): CB 32.655 32.655 31.916 0.739 RESID 85 (Q): N 121.416 121.416 122.026 -0.610 RESID 85 (Q): HA 4.132 4.132 4.182 -0.050 RESID 85 (Q): C 174.852 174.852 175.497 -0.645 RESID 85 (Q): CA 56.060 56.060 56.038 0.023 RESID 85 (Q): CB 29.855 29.855 28.844 1.011 RESID 85 (Q): H 8.452 8.452 8.483 -0.031 RESID 86 (R): N 120.936 120.936 122.216 -1.280 RESID 86 (R): HA 5.172 5.172 4.843 0.329 RESID 86 (R): C 174.992 174.992 174.972 0.020 RESID 86 (R): CA 54.402 54.402 53.984 0.417 RESID 86 (R): CB 33.429 33.429 33.546 -0.117 RESID 86 (R): H 8.250 8.250 8.267 -0.017 RESID 87 (H): N 120.565 120.565 121.800 -1.235 RESID 87 (H): HA 4.709 4.709 4.792 -0.083 RESID 87 (H): C 173.682 173.682 173.713 -0.031 RESID 87 (H): CA 54.309 54.309 55.004 -0.695 RESID 87 (H): CB 33.219 33.219 30.771 2.448 RESID 87 (H): H 8.640 8.640 9.062 -0.422 RESID 88 (M): N 126.604 126.604 125.415 1.189 RESID 88 (M): HA 5.314 5.314 5.107 0.207 RESID 88 (M): C 173.456 173.456 173.980 -0.524 RESID 88 (M): CA 54.846 54.846 54.519 0.327 RESID 88 (M): CB 35.530 35.530 34.239 1.292 RESID 88 (M): H 8.732 8.732 8.634 0.098 RESID 89 (F): N 122.330 122.330 125.729 -3.399 RESID 89 (F): HA 5.204 5.204 5.262 -0.058 RESID 89 (F): C 174.358 174.358 175.341 -0.983 RESID 89 (F): CA 56.393 56.393 56.012 0.381 RESID 89 (F): CB 44.121 44.121 41.653 2.468 RESID 89 (F): H 9.010 9.010 9.075 -0.065 RESID 90 (S): N 116.015 116.015 117.330 -1.315 RESID 90 (S): HA 5.688 5.688 4.942 0.746 RESID 90 (S): C 173.008 173.008 173.618 -0.610 RESID 90 (S): CA 56.662 56.662 58.152 -1.490 RESID 90 (S): CB 64.633 64.633 63.573 1.060 RESID 90 (S): H 8.668 8.668 8.987 -0.319 RESID 91 (F): N 120.694 120.694 123.220 -2.526 RESID 91 (F): HA 4.891 4.891 4.861 0.030 RESID 91 (F): C 174.404 174.404 176.329 -1.925 RESID 91 (F): CA 57.407 57.407 57.313 0.094 RESID 91 (F): CB 43.362 43.362 41.632 1.730 RESID 91 (F): H 9.034 9.034 8.435 0.599 RESID 92 (N): N 115.828 115.828 115.500 0.328 RESID 92 (N): HA 5.091 5.091 4.915 0.176 RESID 92 (N): C 174.806 174.806 174.069 0.737 RESID 92 (N): CA 52.209 52.209 53.214 -1.005 RESID 92 (N): CB 39.968 39.968 41.037 -1.069 RESID 92 (N): H 9.124 9.124 8.993 0.131 RESID 93 (N): N 118.291 118.291 118.021 0.270 RESID 93 (N): HA 4.896 4.896 4.879 0.017 RESID 93 (N): C 174.500 174.500 175.144 -0.644 RESID 93 (N): CA 52.983 52.983 52.267 0.716 RESID 93 (N): CB 41.935 41.935 40.373 1.562 RESID 93 (N): H 7.272 7.272 7.858 -0.586 RESID 94 (R): N 128.964 128.964 126.552 2.412 RESID 94 (R): HA 3.862 3.862 4.129 -0.267 RESID 94 (R): C 176.714 176.714 177.612 -0.898 RESID 94 (R): CA 59.161 59.161 58.769 0.392 RESID 94 (R): CB 30.096 30.096 29.901 0.195 RESID 94 (R): H 9.319 9.319 9.020 0.299 RESID 95 (T): N 115.620 115.620 117.057 -1.437 RESID 95 (T): HA 4.022 4.022 4.086 -0.064 RESID 95 (T): C 176.610 176.610 176.425 0.185 RESID 95 (T): CA 66.333 66.333 66.997 -0.664 RESID 95 (T): CB 68.284 68.284 68.555 -0.271 RESID 95 (T): H 7.997 7.997 7.754 0.243 RESID 96 (V): N 121.797 121.797 122.688 -0.891 RESID 96 (V): HA 3.769 3.769 3.524 0.245 RESID 96 (V): C 177.458 177.458 177.880 -0.422 RESID 96 (V): CA 66.023 66.023 67.114 -1.091 RESID 96 (V): CB 32.228 32.228 31.660 0.568 RESID 96 (V): H 7.590 7.590 9.017 -1.427 RESID 97 (M): N 117.351 117.351 116.977 0.374 RESID 97 (M): HA 2.326 2.326 3.734 -1.408 RESID 97 (M): C 177.129 177.129 177.422 -0.293 RESID 97 (M): CA 59.601 59.601 58.798 0.803 RESID 97 (M): CB 32.599 32.599 31.434 1.165 RESID 97 (M): H 7.324 7.324 8.317 -0.993 RESID 98 (D): N 118.005 118.005 120.993 -2.988 RESID 98 (D): HA 4.307 4.307 4.236 0.071 RESID 98 (D): C 178.760 178.760 178.165 0.595 RESID 98 (D): CA 57.695 57.695 57.801 -0.106 RESID 98 (D): CB 39.793 39.793 41.007 -1.214 RESID 98 (D): H 8.703 8.703 7.954 0.749 RESID 99 (N): N 120.289 120.289 118.689 1.600 RESID 99 (N): HA 4.475 4.475 4.568 -0.093 RESID 99 (N): C 178.049 178.049 178.131 -0.082 RESID 99 (N): CA 56.120 56.120 55.928 0.192 RESID 99 (N): CB 38.484 38.484 38.435 0.049 RESID 99 (N): H 8.102 8.102 8.186 -0.084 RESID 100 (I): N 121.008 121.008 121.942 -0.934 RESID 100 (I): HA 3.632 3.632 3.868 -0.236 RESID 100 (I): C 177.363 177.363 178.070 -0.707 RESID 100 (I): CA 62.735 62.735 64.436 -1.701 RESID 100 (I): CB 35.716 35.716 36.807 -1.091 RESID 100 (I): H 8.029 8.029 8.760 -0.731 RESID 101 (K): N 120.688 120.688 120.678 0.010 RESID 101 (K): HA 3.660 3.660 3.845 -0.185 RESID 101 (K): C 177.135 177.135 178.802 -1.667 RESID 101 (K): CA 60.407 60.407 59.990 0.417 RESID 101 (K): CB 32.896 32.896 32.500 0.396 RESID 101 (K): H 8.905 8.905 8.255 0.650 RESID 102 (M): N 116.315 116.315 115.612 0.703 RESID 102 (M): HA 4.217 4.217 4.309 -0.092 RESID 102 (M): C 178.914 178.914 178.624 0.290 RESID 102 (M): CA 58.524 58.524 58.155 0.369 RESID 102 (M): CB 32.514 32.514 31.836 0.678 RESID 102 (M): H 8.051 8.051 8.092 -0.041 RESID 103 (T): N 118.115 118.115 118.417 -0.302 RESID 103 (T): HA 4.072 4.072 3.838 0.234 RESID 103 (T): C 176.381 176.381 176.350 0.031 RESID 103 (T): CA 66.307 66.307 66.914 -0.607 RESID 103 (T): CB 67.872 67.872 68.626 -0.754 RESID 103 (T): H 7.707 7.707 7.827 -0.120 RESID 104 (L): N 119.344 119.344 121.714 -2.370 RESID 104 (L): HA 3.867 3.867 3.866 0.001 RESID 104 (L): C 178.001 178.001 178.756 -0.755 RESID 104 (L): CA 58.007 58.007 58.627 -0.620 RESID 104 (L): CB 42.747 42.747 41.546 1.201 RESID 104 (L): H 8.535 8.535 8.069 0.466 RESID 105 (Q): N 118.941 118.941 117.115 1.826 RESID 105 (Q): HA 3.921 3.921 3.886 0.035 RESID 105 (Q): C 178.769 178.769 178.798 -0.029 RESID 105 (Q): CA 59.332 59.332 59.171 0.161 RESID 105 (Q): CB 28.215 28.215 28.127 0.089 RESID 105 (Q): H 8.671 8.671 8.419 0.252 RESID 106 (Q): N 118.101 118.101 119.106 -1.005 RESID 106 (Q): HA 4.001 4.001 4.064 -0.063 RESID 106 (Q): C 178.531 178.531 178.626 -0.095 RESID 106 (Q): CA 58.720 58.720 58.842 -0.122 RESID 106 (Q): CB 28.497 28.497 28.399 0.098 RESID 106 (Q): H 7.584 7.584 7.705 -0.121 RESID 107 (I): N 120.124 120.124 120.014 0.110 RESID 107 (I): HA 3.468 3.468 3.711 -0.243 RESID 107 (I): C 177.495 177.495 178.507 -1.012 RESID 107 (I): CA 65.381 65.381 65.129 0.252 RESID 107 (I): CB 39.171 39.171 37.784 1.387 RESID 107 (I): H 7.810 7.810 7.525 0.285 RESID 108 (I): N 117.537 117.537 119.991 -2.454 RESID 108 (I): HA 3.779 3.779 3.770 0.009 RESID 108 (I): C 179.098 179.098 178.448 0.650 RESID 108 (I): CA 65.498 65.498 65.494 0.004 RESID 108 (I): CB 38.179 38.179 37.551 0.628 RESID 108 (I): H 8.760 8.760 8.448 0.312 RESID 109 (S): N 114.087 114.087 115.096 -1.009 RESID 109 (S): HA 4.195 4.195 4.087 0.108 RESID 109 (S): C 176.243 176.243 176.697 -0.454 RESID 109 (S): CA 61.703 61.703 61.571 0.132 RESID 109 (S): CB 62.813 62.813 63.003 -0.190 RESID 109 (S): H 7.846 7.846 8.541 -0.695 RESID 110 (R): N 121.134 121.134 120.208 0.926 RESID 110 (R): HA 4.134 4.134 4.053 0.081 RESID 110 (R): C 178.622 178.622 177.853 0.769 RESID 110 (R): CA 58.494 58.494 58.829 -0.335 RESID 110 (R): CB 29.869 29.869 30.446 -0.577 RESID 110 (R): H 7.529 7.529 7.819 -0.290 RESID 111 (Y): N 117.237 117.237 117.262 -0.025 RESID 111 (Y): HA 4.750 4.750 4.465 0.285 RESID 111 (Y): C 177.148 177.148 176.466 0.682 RESID 111 (Y): CA 57.885 57.885 60.481 -2.596 RESID 111 (Y): CB 37.510 37.510 38.898 -1.388 RESID 111 (Y): H 7.495 7.495 7.924 -0.429 RESID 112 (K): N 120.835 120.835 117.431 3.404 RESID 112 (K): HA 4.324 4.324 4.107 0.217 RESID 112 (K): C 177.413 177.413 178.818 -1.405 RESID 112 (K): CA 57.658 57.658 58.861 -1.203 RESID 112 (K): CB 32.803 32.803 32.401 0.403 RESID 112 (K): H 7.779 7.779 8.335 -0.556 RESID 113 (D): N 120.460 120.460 120.761 -0.301 RESID 113 (D): HA 4.628 4.628 4.482 0.146 RESID 113 (D): C 176.557 176.557 176.069 0.488 RESID 113 (D): CA 54.538 54.538 55.947 -1.409 RESID 113 (D): CB 41.120 41.120 41.090 0.030 RESID 113 (D): H 8.220 8.220 7.948 0.272 RESID 114 (A): N 123.641 123.641 120.259 3.382 RESID 114 (A): HA 4.340 4.340 4.544 -0.204 RESID 114 (A): C 177.969 177.969 176.195 1.774 RESID 114 (A): CA 52.968 52.968 51.354 1.614 RESID 114 (A): CB 19.190 19.190 19.505 -0.315 RESID 114 (A): H 8.021 8.021 7.240 0.781 N HA C CA CB H RESID 3 (H): ----- 0.065 -0.149 -0.102 1.947 ----- RESID 4 (S): 1.555 0.314 0.492 -0.531 -0.273 0.502 RESID 5 (G): -0.053 ----- -1.401 -0.122 ----- -0.334 RESID 6 (A): 1.878 0.598 0.759 0.236 -0.331 0.136 RESID 7 (A): -3.448 0.006 0.962 0.871 2.099 -0.068 RESID 8 (I): 4.627 -0.193 0.557 -0.613 -0.111 0.400 RESID 9 (F): 1.233 -0.289 -0.473 -0.277 -1.750 -0.448 RESID 10 (E): -0.573 -0.464 -0.330 -0.041 -1.012 0.237 RESID 11 (K): -5.016 -0.523 -0.253 1.255 -0.783 -0.308 RESID 12 (V): 1.976 0.069 0.477 1.747 0.146 0.684 RESID 13 (S): -1.028 0.037 0.802 1.315 0.280 0.122 RESID 14 (G): 1.437 ----- 0.282 1.974 ----- -0.698 RESID 15 (I): 4.042 0.357 1.610 0.127 0.168 0.166 RESID 16 (I): 3.912 0.405 -0.639 0.249 -0.131 0.756 RESID 17 (A): -3.250 0.003 -0.307 1.034 0.685 0.373 RESID 18 (I): -3.720 0.358 -1.018 -0.516 1.288 0.287 RESID 19 (N): 0.903 0.004 0.461 -0.341 -1.946 0.275 RESID 20 (E): -3.727 0.095 1.365 -0.442 0.956 0.107 RESID 21 (D): -0.821 -0.033 -0.089 1.683 -1.336 0.253 RESID 22 (V): -6.849 0.038 -2.075 -1.627 0.367 -0.755 RESID 23 (S): -3.431 0.219 ----- -3.429 2.526 -0.239 RESID 24 (P): ----- 0.561 -1.950 -0.499 3.147 ----- RESID 25 (A): -5.285 0.492 -0.789 -0.903 1.093 -0.320 RESID 26 (E): -8.985 -0.303 -0.152 -0.229 0.355 -0.482 RESID 27 (L): -2.884 -0.096 -0.518 0.384 0.496 -0.347 RESID 28 (T): 0.022 0.422 -0.541 -1.406 1.586 0.608 RESID 29 (W): -2.587 0.276 -0.677 -0.646 0.972 -0.055 RESID 30 (R): -4.482 -0.104 -0.618 -0.097 0.569 -1.292 RESID 31 (S): -4.191 0.735 1.352 -0.562 0.761 -0.596 RESID 32 (T): 2.876 -0.015 -0.284 -0.762 -0.336 0.422 RESID 33 (D): 0.031 0.146 -0.698 0.037 0.577 -0.015 RESID 34 (G): 1.252 ----- -1.261 -0.310 ----- 0.366 RESID 35 (D): -3.066 -0.099 -0.934 -0.703 -0.813 -0.574 RESID 36 (K): 0.858 0.090 -0.056 0.076 -0.031 -0.495 RESID 37 (V): -1.016 -0.044 0.010 -0.852 1.145 -0.103 RESID 38 (H): -2.346 0.104 -0.844 1.159 1.731 -0.078 RESID 39 (T): 1.554 0.242 -0.291 -0.286 0.825 0.061 RESID 40 (V): 1.068 -0.242 0.474 -0.096 -0.755 0.224 RESID 41 (V): 0.881 -0.108 2.426 1.558 0.013 0.068 RESID 42 (L): 0.458 0.004 -1.778 0.072 -0.113 0.858 RESID 43 (S): -1.683 -0.073 -1.071 -1.678 -1.892 -1.169 RESID 44 (T): -4.722 0.314 -1.120 -1.755 1.373 -0.053 RESID 45 (I): -1.827 -0.039 -2.892 -2.419 0.113 -0.332 RESID 46 (D): -3.419 0.261 -0.555 -1.756 2.312 0.414 RESID 47 (K): -3.260 0.089 -1.366 0.717 0.532 -0.286 RESID 48 (L): 0.993 -0.005 -0.480 0.047 -0.210 0.559 RESID 49 (Q): -0.714 0.560 0.589 0.008 0.344 0.333 RESID 50 (A): -0.272 0.359 0.547 -0.774 2.147 0.896 RESID 51 (T): -2.918 0.365 ----- -2.871 -0.482 -0.121 RESID 52 (P): ----- 0.118 0.616 -0.067 0.114 ----- RESID 53 (A): 2.696 -0.067 -1.395 0.393 -0.529 0.561 RESID 54 (S): -3.875 -0.079 -0.150 -0.868 -0.332 -0.570 RESID 55 (S): 0.479 0.042 -0.074 -1.059 -0.198 0.096 RESID 56 (E): 1.439 -0.219 1.171 0.827 0.005 0.208 RESID 57 (K): -0.325 -0.517 0.726 1.677 -0.576 0.262 RESID 58 (M): 7.065 -0.748 -1.138 0.609 0.907 0.156 RESID 59 (M): -1.444 0.696 1.017 -0.716 1.753 0.010 RESID 60 (L): -5.034 0.392 0.009 -0.443 1.719 0.217 RESID 61 (R): -1.056 0.313 -1.019 -0.745 1.771 0.226 RESID 62 (L): -2.122 0.310 -0.629 -0.100 0.255 -0.222 RESID 63 (I): -1.889 0.358 0.431 0.600 1.437 -0.188 RESID 64 (G): 0.640 ----- -1.143 1.354 ----- 0.765 RESID 65 (K): -3.488 0.043 1.191 -0.404 1.407 -0.382 RESID 66 (V): 0.356 -0.164 0.500 1.896 -0.935 0.426 RESID 67 (D): 1.763 -0.048 0.743 -0.147 -0.716 -0.084 RESID 68 (E): 0.253 -0.231 0.137 0.361 -0.191 -0.061 RESID 69 (S): 1.359 -0.045 -0.118 0.643 -0.360 0.497 RESID 70 (K): -1.216 0.012 -0.021 0.803 1.930 -0.855 RESID 71 (K): -2.608 0.257 -0.163 -0.590 0.240 0.002 RESID 72 (R): -0.803 0.157 -0.527 -0.799 0.868 -0.429 RESID 73 (K): 2.018 0.405 1.765 0.448 0.586 0.057 RESID 74 (D): 0.802 -0.041 -0.561 -1.008 -1.997 0.073 RESID 75 (N): -2.419 0.035 0.357 -0.743 0.514 -0.205 RESID 76 (E): 0.781 0.032 0.098 0.295 0.616 -0.081 RESID 77 (G): -1.448 ----- 0.038 -0.605 ----- -0.192 RESID 78 (N): 4.354 0.175 0.724 -0.986 -0.631 0.303 RESID 79 (E): 3.786 -0.556 1.955 1.093 -1.611 0.980 RESID 80 (V): 3.638 -0.209 1.568 0.671 -2.195 -0.519 RESID 81 (V): 1.504 -0.061 ----- 1.527 0.127 -0.048 RESID 82 (P): ----- -0.167 0.328 -0.154 0.012 ----- RESID 83 (K): -2.191 0.177 ----- -0.811 -0.036 -0.037 RESID 84 (P): ----- -0.086 0.921 -0.808 0.739 ----- RESID 85 (Q): -0.610 -0.050 -0.645 0.023 1.011 -0.031 RESID 86 (R): -1.280 0.329 0.020 0.417 -0.117 -0.017 RESID 87 (H): -1.235 -0.083 -0.031 -0.695 2.448 -0.422 RESID 88 (M): 1.189 0.207 -0.524 0.327 1.292 0.098 RESID 89 (F): -3.399 -0.058 -0.983 0.381 2.468 -0.065 RESID 90 (S): -1.315 0.746 -0.610 -1.490 1.060 -0.319 RESID 91 (F): -2.526 0.030 -1.925 0.094 1.730 0.599 RESID 92 (N): 0.328 0.176 0.737 -1.005 -1.069 0.131 RESID 93 (N): 0.270 0.017 -0.644 0.716 1.562 -0.586 RESID 94 (R): 2.412 -0.267 -0.898 0.392 0.195 0.299 RESID 95 (T): -1.437 -0.064 0.185 -0.664 -0.271 0.243 RESID 96 (V): -0.891 0.245 -0.422 -1.091 0.568 -1.427 RESID 97 (M): 0.374 -1.408 -0.293 0.803 1.165 -0.993 RESID 98 (D): -2.988 0.071 0.595 -0.106 -1.214 0.749 RESID 99 (N): 1.600 -0.093 -0.082 0.192 0.049 -0.084 RESID 100 (I): -0.934 -0.236 -0.707 -1.701 -1.091 -0.731 RESID 101 (K): 0.010 -0.185 -1.667 0.417 0.396 0.650 RESID 102 (M): 0.703 -0.092 0.290 0.369 0.678 -0.041 RESID 103 (T): -0.302 0.234 0.031 -0.607 -0.754 -0.120 RESID 104 (L): -2.370 0.001 -0.755 -0.620 1.201 0.466 RESID 105 (Q): 1.826 0.035 -0.029 0.161 0.089 0.252 RESID 106 (Q): -1.005 -0.063 -0.095 -0.122 0.098 -0.121 RESID 107 (I): 0.110 -0.243 -1.012 0.252 1.387 0.285 RESID 108 (I): -2.454 0.009 0.650 0.004 0.628 0.312 RESID 109 (S): -1.009 0.108 -0.454 0.132 -0.190 -0.695 RESID 110 (R): 0.926 0.081 0.769 -0.335 -0.577 -0.290 RESID 111 (Y): -0.025 0.285 0.682 -2.596 -1.388 -0.429 RESID 112 (K): 3.404 0.217 -1.405 -1.203 0.403 -0.556 RESID 113 (D): -0.301 0.146 0.488 -1.409 0.030 0.272 RESID 114 (A): 3.382 -0.204 1.774 1.614 -0.315 0.781 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 108 Average Difference: 0.558 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 118 Average Difference: -0.052 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 108 Average Difference: 0.112 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 113 Average Difference: 0.158 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 108 Average Difference: -0.318 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 108 Average Difference: 0.010 +/- 0.468 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 114.093 -0.873 RESID 2 (S): HA 4.409 4.409 4.058 0.351 RESID 2 (S): CA 58.565 58.565 60.726 -2.161 RESID 2 (S): CB 63.414 63.414 62.672 0.743 RESID 2 (S): H 8.081 8.081 8.952 -0.871 RESID 3 (H): HA 4.681 4.681 4.559 0.122 RESID 3 (H): C 173.780 173.780 173.916 -0.136 RESID 3 (H): CA 56.289 56.289 56.991 -0.702 RESID 3 (H): CB 31.190 31.190 29.805 1.385 RESID 4 (S): N 113.484 113.484 111.206 2.278 RESID 4 (S): HA 5.505 5.505 5.305 0.200 RESID 4 (S): C 173.501 173.501 172.973 0.528 RESID 4 (S): CA 56.954 56.954 57.371 -0.417 RESID 4 (S): CB 65.891 65.891 66.328 -0.437 RESID 4 (S): H 7.847 7.847 7.607 0.240 RESID 5 (G): N 106.967 106.967 107.536 -0.569 RESID 5 (G): C 170.858 170.858 172.163 -1.305 RESID 5 (G): CA 45.450 45.450 45.566 -0.116 RESID 5 (G): H 8.372 8.372 8.773 -0.401 RESID 6 (A): N 125.195 125.195 122.662 2.533 RESID 6 (A): HA 4.959 4.959 4.378 0.581 RESID 6 (A): C 176.769 176.769 175.668 1.101 RESID 6 (A): CA 52.665 52.665 52.263 0.402 RESID 6 (A): CB 19.395 19.395 19.885 -0.490 RESID 6 (A): H 8.655 8.655 8.489 0.166 RESID 7 (A): N 119.996 119.996 122.897 -2.901 RESID 7 (A): HA 4.657 4.657 4.709 -0.052 RESID 7 (A): C 176.641 176.641 175.638 1.003 RESID 7 (A): CA 51.664 51.664 50.721 0.943 RESID 7 (A): CB 24.062 24.062 22.107 1.955 RESID 7 (A): H 8.394 8.394 8.469 -0.075 RESID 8 (I): N 125.532 125.532 121.544 3.988 RESID 8 (I): HA 4.983 4.983 4.974 0.009 RESID 8 (I): C 175.220 175.220 174.539 0.681 RESID 8 (I): CA 59.884 59.884 60.790 -0.906 RESID 8 (I): CB 39.627 39.627 39.371 0.256 RESID 8 (I): H 9.386 9.386 9.063 0.323 RESID 9 (F): N 128.767 128.767 128.711 0.056 RESID 9 (F): HA 4.300 4.300 4.827 -0.527 RESID 9 (F): C 173.883 173.883 174.383 -0.500 RESID 9 (F): CA 56.269 56.269 55.774 0.495 RESID 9 (F): CB 39.568 39.568 40.491 -0.923 RESID 9 (F): H 8.459 8.459 8.972 -0.513 RESID 10 (E): N 126.457 126.457 127.509 -1.052 RESID 10 (E): HA 3.189 3.189 3.731 -0.542 RESID 10 (E): C 175.160 175.160 175.502 -0.342 RESID 10 (E): CA 56.736 56.736 56.680 0.056 RESID 10 (E): CB 26.787 26.787 27.469 -0.682 RESID 10 (E): H 8.781 8.781 8.900 -0.119 RESID 11 (K): N 105.522 105.522 110.738 -5.216 RESID 11 (K): HA 3.392 3.392 3.929 -0.537 RESID 11 (K): C 175.487 175.487 175.385 0.102 RESID 11 (K): CA 58.485 58.485 57.397 1.088 RESID 11 (K): CB 30.123 30.123 31.095 -0.972 RESID 11 (K): H 7.943 7.943 8.344 -0.401 RESID 12 (V): N 123.689 123.689 121.490 2.199 RESID 12 (V): HA 4.410 4.410 4.341 0.069 RESID 12 (V): C 175.056 175.056 174.777 0.279 RESID 12 (V): CA 61.731 61.731 60.553 1.178 RESID 12 (V): CB 34.285 34.285 33.316 0.969 RESID 12 (V): H 7.928 7.928 7.252 0.676 RESID 13 (S): N 121.836 121.836 123.600 -1.764 RESID 13 (S): HA 4.622 4.622 4.683 -0.061 RESID 13 (S): C 175.300 175.300 174.442 0.858 RESID 13 (S): CA 59.802 59.802 58.400 1.402 RESID 13 (S): CB 63.802 63.802 63.807 -0.005 RESID 13 (S): H 8.876 8.876 8.844 0.032 RESID 14 (G): N 113.163 113.163 115.503 -2.340 RESID 14 (G): C 172.710 172.710 172.297 0.413 RESID 14 (G): CA 46.539 46.539 44.511 2.028 RESID 14 (G): H 8.293 8.293 9.179 -0.886 RESID 15 (I): N 123.187 123.187 119.095 4.092 RESID 15 (I): HA 4.816 4.816 4.424 0.392 RESID 15 (I): C 175.337 175.337 173.695 1.642 RESID 15 (I): CA 59.289 59.289 59.117 0.172 RESID 15 (I): CB 41.576 41.576 41.462 0.114 RESID 15 (I): H 8.312 8.312 8.279 0.033 RESID 16 (I): N 127.686 127.686 123.895 3.791 RESID 16 (I): HA 4.984 4.984 4.644 0.340 RESID 16 (I): C 173.174 173.174 173.764 -0.590 RESID 16 (I): CA 59.710 59.710 59.425 0.284 RESID 16 (I): CB 41.731 41.731 41.821 -0.090 RESID 16 (I): H 9.437 9.437 8.827 0.610 RESID 17 (A): N 127.685 127.685 131.015 -3.330 RESID 17 (A): HA 5.085 5.085 5.143 -0.057 RESID 17 (A): C 176.150 176.150 176.522 -0.372 RESID 17 (A): CA 51.438 51.438 50.309 1.129 RESID 17 (A): CB 22.193 22.193 21.557 0.636 RESID 17 (A): H 8.967 8.967 8.816 0.151 RESID 18 (I): N 122.208 122.208 125.732 -3.524 RESID 18 (I): HA 4.605 4.605 4.336 0.269 RESID 18 (I): C 174.221 174.221 175.370 -1.149 RESID 18 (I): CA 60.623 60.623 61.120 -0.497 RESID 18 (I): CB 39.112 39.112 38.074 1.038 RESID 18 (I): H 8.671 8.671 8.539 0.132 RESID 19 (N): N 127.465 127.465 126.499 0.966 RESID 19 (N): HA 5.056 5.056 5.084 -0.028 RESID 19 (N): C 174.699 174.699 174.136 0.563 RESID 19 (N): CA 51.628 51.628 52.068 -0.440 RESID 19 (N): CB 39.483 39.483 41.628 -2.145 RESID 19 (N): H 9.368 9.368 9.189 0.179 RESID 20 (E): N 121.531 121.531 125.365 -3.834 RESID 20 (E): HA 4.679 4.679 4.571 0.108 RESID 20 (E): C 176.086 176.086 174.744 1.342 RESID 20 (E): CA 55.821 55.821 56.261 -0.440 RESID 20 (E): CB 30.862 30.862 29.884 0.978 RESID 20 (E): H 9.037 9.037 8.917 0.120 RESID 21 (D): N 121.027 121.027 121.989 -0.962 RESID 21 (D): HA 4.617 4.617 4.651 -0.034 RESID 21 (D): C 175.619 175.619 175.755 -0.136 RESID 21 (D): CA 55.514 55.514 53.831 1.683 RESID 21 (D): CB 40.466 40.466 41.831 -1.365 RESID 21 (D): H 8.718 8.718 8.465 0.253 RESID 22 (V): N 112.994 112.994 119.340 -6.346 RESID 22 (V): HA 4.314 4.314 4.256 0.058 RESID 22 (V): C 173.348 173.348 175.474 -2.126 RESID 22 (V): CA 59.105 59.105 60.696 -1.591 RESID 22 (V): CB 33.997 33.997 33.141 0.856 RESID 22 (V): H 6.836 6.836 7.496 -0.660 RESID 23 (S): N 114.901 114.901 116.967 -2.066 RESID 23 (S): HA 4.727 4.727 4.494 0.233 RESID 23 (S): CA 53.980 53.980 58.072 -4.092 RESID 23 (S): CB 64.760 64.760 63.366 1.394 RESID 23 (S): H 8.037 8.037 8.379 -0.342 RESID 24 (P): HA 4.759 4.759 4.223 0.536 RESID 24 (P): C 174.725 174.725 176.180 -1.455 RESID 24 (P): CA 62.802 62.802 63.304 -0.503 RESID 24 (P): CB 34.717 34.717 31.883 2.834 RESID 25 (A): N 120.409 120.409 126.669 -6.260 RESID 25 (A): HA 4.505 4.505 4.014 0.491 RESID 25 (A): C 175.721 175.721 176.838 -1.117 RESID 25 (A): CA 52.529 52.529 53.393 -0.864 RESID 25 (A): CB 20.511 20.511 19.394 1.117 RESID 25 (A): H 7.976 7.976 8.633 -0.657 RESID 26 (E): N 115.349 115.349 122.111 -6.762 RESID 26 (E): HA 5.044 5.044 5.394 -0.350 RESID 26 (E): C 174.523 174.523 175.184 -0.661 RESID 26 (E): CA 54.015 54.015 54.312 -0.297 RESID 26 (E): CB 34.441 34.441 34.165 0.276 RESID 26 (E): H 7.847 7.847 8.191 -0.344 RESID 27 (L): N 124.629 124.629 125.601 -0.972 RESID 27 (L): HA 5.043 5.043 4.963 0.080 RESID 27 (L): C 174.666 174.666 175.135 -0.469 RESID 27 (L): CA 53.724 53.724 53.359 0.365 RESID 27 (L): CB 45.693 45.693 44.878 0.815 RESID 27 (L): H 8.892 8.892 9.088 -0.196 RESID 28 (T): N 121.622 121.622 122.055 -0.433 RESID 28 (T): HA 5.195 5.195 4.723 0.472 RESID 28 (T): C 172.580 172.580 173.025 -0.445 RESID 28 (T): CA 61.093 61.093 61.844 -0.751 RESID 28 (T): CB 71.437 71.437 69.637 1.800 RESID 28 (T): H 9.287 9.287 8.753 0.534 RESID 29 (W): N 128.858 128.858 131.324 -2.466 RESID 29 (W): HA 5.444 5.444 5.195 0.249 RESID 29 (W): C 173.841 173.841 174.261 -0.420 RESID 29 (W): CA 55.788 55.788 56.226 -0.438 RESID 29 (W): CB 32.170 32.170 31.026 1.144 RESID 29 (W): H 9.417 9.417 9.462 -0.045 RESID 30 (R): N 126.363 126.363 129.311 -2.948 RESID 30 (R): HA 4.821 4.821 4.696 0.125 RESID 30 (R): C 174.691 174.691 174.951 -0.260 RESID 30 (R): CA 53.280 53.280 53.584 -0.305 RESID 30 (R): CB 33.787 33.787 33.737 0.050 RESID 30 (R): H 7.606 7.606 8.892 -1.286 RESID 31 (S): N 118.374 118.374 123.659 -5.285 RESID 31 (S): HA 4.474 4.474 3.843 0.631 RESID 31 (S): C 176.390 176.390 175.879 0.511 RESID 31 (S): CA 57.733 57.733 59.175 -1.442 RESID 31 (S): CB 64.241 64.241 63.122 1.119 RESID 31 (S): H 8.092 8.092 8.594 -0.502 RESID 32 (T): N 119.285 119.285 120.979 -1.694 RESID 32 (T): HA 3.847 3.847 3.849 -0.002 RESID 32 (T): C 175.560 175.560 175.349 0.211 RESID 32 (T): CA 66.124 66.124 66.581 -0.457 RESID 32 (T): CB 68.466 68.466 68.701 -0.235 RESID 32 (T): H 8.543 8.543 8.183 0.360 RESID 33 (D): N 117.266 117.266 116.749 0.517 RESID 33 (D): HA 4.620 4.620 4.581 0.039 RESID 33 (D): C 177.018 177.018 176.827 0.191 RESID 33 (D): CA 54.339 54.339 54.562 -0.223 RESID 33 (D): CB 41.039 41.039 40.839 0.200 RESID 33 (D): H 8.225 8.225 8.268 -0.043 RESID 34 (G): N 109.131 109.131 108.872 0.259 RESID 34 (G): C 173.706 173.706 174.087 -0.381 RESID 34 (G): CA 45.385 45.385 45.648 -0.263 RESID 34 (G): H 7.927 7.927 8.054 -0.127 RESID 35 (D): N 117.993 117.993 119.389 -1.396 RESID 35 (D): HA 4.510 4.510 4.449 0.061 RESID 35 (D): C 175.306 175.306 175.903 -0.597 RESID 35 (D): CA 54.864 54.864 56.167 -1.303 RESID 35 (D): CB 41.079 41.079 41.785 -0.706 RESID 35 (D): H 8.254 8.254 8.186 0.068 RESID 36 (K): N 120.358 120.358 118.891 1.467 RESID 36 (K): HA 4.834 4.834 4.596 0.238 RESID 36 (K): C 174.470 174.470 174.660 -0.190 RESID 36 (K): CA 55.514 55.514 55.249 0.265 RESID 36 (K): CB 35.770 35.770 34.719 1.051 RESID 36 (K): H 7.762 7.762 8.088 -0.326 RESID 37 (V): N 121.764 121.764 122.121 -0.357 RESID 37 (V): HA 5.266 5.266 5.202 0.064 RESID 37 (V): C 175.070 175.070 175.314 -0.244 RESID 37 (V): CA 60.287 60.287 61.097 -0.810 RESID 37 (V): CB 35.927 35.927 34.626 1.301 RESID 37 (V): H 8.541 8.541 8.519 0.022 RESID 38 (H): N 126.146 126.146 128.304 -2.158 RESID 38 (H): HA 5.033 5.033 5.002 0.031 RESID 38 (H): C 173.255 173.255 173.858 -0.603 RESID 38 (H): CA 55.786 55.786 54.263 1.524 RESID 38 (H): CB 33.911 33.911 32.159 1.752 RESID 38 (H): H 9.657 9.657 9.772 -0.115 RESID 39 (T): N 124.391 124.391 123.885 0.506 RESID 39 (T): HA 5.156 5.156 5.157 -0.001 RESID 39 (T): C 173.060 173.060 173.181 -0.121 RESID 39 (T): CA 61.560 61.560 62.375 -0.815 RESID 39 (T): CB 70.687 70.687 69.748 0.939 RESID 39 (T): H 8.409 8.409 8.391 0.018 RESID 40 (V): N 125.985 125.985 124.887 1.098 RESID 40 (V): HA 3.942 3.942 4.363 -0.421 RESID 40 (V): C 174.674 174.674 173.723 0.951 RESID 40 (V): CA 60.322 60.322 60.154 0.168 RESID 40 (V): CB 34.328 34.328 35.774 -1.446 RESID 40 (V): H 9.401 9.401 9.082 0.319 RESID 41 (V): N 129.778 129.778 128.563 1.215 RESID 41 (V): HA 3.976 3.976 4.319 -0.343 RESID 41 (V): C 179.340 179.340 176.736 2.604 RESID 41 (V): CA 63.698 63.698 62.201 1.497 RESID 41 (V): CB 30.943 30.943 31.430 -0.487 RESID 41 (V): H 9.037 9.037 8.865 0.172 RESID 42 (L): N 130.014 130.014 129.936 0.078 RESID 42 (L): HA 3.942 3.942 4.068 -0.126 RESID 42 (L): C 176.077 176.077 178.134 -2.057 RESID 42 (L): CA 58.613 58.613 57.686 0.927 RESID 42 (L): CB 40.702 40.702 40.805 -0.103 RESID 42 (L): H 9.191 9.191 8.968 0.223 RESID 43 (S): N 109.688 109.688 110.343 -0.655 RESID 43 (S): HA 3.910 3.910 3.965 -0.055 RESID 43 (S): C 175.364 175.364 175.135 0.229 RESID 43 (S): CA 59.565 59.565 60.463 -0.898 RESID 43 (S): CB 61.202 61.202 62.989 -1.787 RESID 43 (S): H 6.970 6.970 8.160 -1.190 RESID 44 (T): N 110.354 110.354 112.212 -1.858 RESID 44 (T): HA 4.501 4.501 4.186 0.315 RESID 44 (T): C 173.394 173.394 174.822 -1.428 RESID 44 (T): CA 62.031 62.031 63.411 -1.380 RESID 44 (T): CB 69.800 69.800 68.959 0.841 RESID 44 (T): H 7.654 7.654 7.249 0.405 RESID 45 (I): N 120.858 120.858 122.502 -1.644 RESID 45 (I): HA 4.303 4.303 4.188 0.115 RESID 45 (I): C 173.755 173.755 175.316 -1.561 RESID 45 (I): CA 57.813 57.813 60.469 -2.656 RESID 45 (I): CB 36.420 36.420 36.826 -0.406 RESID 45 (I): H 7.092 7.092 7.558 -0.466 RESID 46 (D): N 126.504 126.504 128.727 -2.223 RESID 46 (D): HA 4.711 4.711 4.412 0.299 RESID 46 (D): C 175.349 175.349 176.106 -0.757 RESID 46 (D): CA 54.768 54.768 56.462 -1.694 RESID 46 (D): CB 44.576 44.576 42.332 2.244 RESID 46 (D): H 9.336 9.336 9.030 0.306 RESID 47 (K): N 111.972 111.972 114.500 -2.528 RESID 47 (K): HA 4.777 4.777 4.728 0.049 RESID 47 (K): C 172.777 172.777 174.211 -1.434 RESID 47 (K): CA 54.606 54.606 53.547 1.059 RESID 47 (K): CB 36.723 36.723 36.107 0.616 RESID 47 (K): H 7.548 7.548 7.861 -0.313 RESID 48 (L): N 123.104 123.104 122.022 1.082 RESID 48 (L): HA 5.144 5.144 5.194 -0.050 RESID 48 (L): C 174.786 174.786 175.542 -0.756 RESID 48 (L): CA 53.158 53.158 53.019 0.139 RESID 48 (L): CB 45.152 45.152 45.506 -0.354 RESID 48 (L): H 8.943 8.943 8.475 0.468 RESID 49 (Q): N 121.369 121.369 122.017 -0.648 RESID 49 (Q): HA 5.300 5.300 4.756 0.544 RESID 49 (Q): C 174.555 174.555 174.244 0.311 RESID 49 (Q): CA 53.453 53.453 53.510 -0.057 RESID 49 (Q): CB 33.725 33.725 32.830 0.895 RESID 49 (Q): H 9.206 9.206 9.162 0.044 RESID 50 (A): N 122.404 122.404 122.196 0.208 RESID 50 (A): HA 5.744 5.744 5.250 0.494 RESID 50 (A): C 176.893 176.893 176.602 0.291 RESID 50 (A): CA 50.451 50.451 51.076 -0.625 RESID 50 (A): CB 24.228 24.228 22.169 2.059 RESID 50 (A): H 9.183 9.183 8.144 1.039 RESID 51 (T): N 112.947 112.947 116.303 -3.356 RESID 51 (T): HA 4.551 4.551 4.344 0.207 RESID 51 (T): CA 59.100 59.100 61.475 -2.375 RESID 51 (T): CB 67.909 67.909 68.637 -0.728 RESID 51 (T): H 8.251 8.251 8.404 -0.153 RESID 52 (P): HA 4.528 4.528 4.420 0.108 RESID 52 (P): C 178.237 178.237 177.582 0.655 RESID 52 (P): CA 62.403 62.403 62.031 0.372 RESID 52 (P): CB 32.651 32.651 32.275 0.376 RESID 53 (A): N 125.719 125.719 122.559 3.160 RESID 53 (A): HA 4.046 4.046 4.096 -0.050 RESID 53 (A): C 177.483 177.483 178.774 -1.291 RESID 53 (A): CA 54.810 54.810 54.581 0.229 RESID 53 (A): CB 18.059 18.059 18.704 -0.645 RESID 53 (A): H 8.977 8.977 8.495 0.482 RESID 54 (S): N 107.182 107.182 111.453 -4.271 RESID 54 (S): HA 4.243 4.243 4.316 -0.073 RESID 54 (S): C 174.749 174.749 174.557 0.192 RESID 54 (S): CA 58.017 58.017 59.404 -1.387 RESID 54 (S): CB 62.948 62.948 63.209 -0.261 RESID 54 (S): H 7.580 7.580 8.190 -0.610 RESID 55 (S): N 117.153 117.153 115.405 1.748 RESID 55 (S): HA 4.475 4.475 4.510 -0.035 RESID 55 (S): C 174.748 174.748 174.509 0.239 RESID 55 (S): CA 57.377 57.377 57.344 0.033 RESID 55 (S): CB 63.926 63.926 64.388 -0.462 RESID 55 (S): H 7.638 7.638 7.594 0.044 RESID 56 (E): N 124.695 124.695 125.763 -1.068 RESID 56 (E): HA 4.158 4.158 4.370 -0.212 RESID 56 (E): C 177.700 177.700 176.605 1.095 RESID 56 (E): CA 57.709 57.709 57.035 0.674 RESID 56 (E): CB 29.609 29.609 29.792 -0.183 RESID 56 (E): H 8.849 8.849 8.806 0.043 RESID 57 (K): N 119.271 119.271 119.259 0.012 RESID 57 (K): HA 4.279 4.279 4.715 -0.436 RESID 57 (K): C 175.724 175.724 175.205 0.519 RESID 57 (K): CA 55.936 55.936 54.414 1.522 RESID 57 (K): CB 33.696 33.696 34.039 -0.344 RESID 57 (K): H 8.131 8.131 7.566 0.565 RESID 58 (M): N 123.812 123.812 117.000 6.812 RESID 58 (M): HA 4.300 4.300 5.117 -0.817 RESID 58 (M): C 173.986 173.986 175.507 -1.521 RESID 58 (M): CA 55.182 55.182 54.280 0.902 RESID 58 (M): CB 35.153 35.153 33.714 1.439 RESID 58 (M): H 8.852 8.852 8.630 0.222 RESID 59 (M): N 120.577 120.577 121.675 -1.098 RESID 59 (M): HA 5.867 5.867 5.134 0.733 RESID 59 (M): C 174.295 174.295 173.486 0.809 RESID 59 (M): CA 54.993 54.993 55.840 -0.847 RESID 59 (M): CB 39.392 39.392 37.887 1.505 RESID 59 (M): H 8.398 8.398 8.208 0.190 RESID 60 (L): N 118.074 118.074 121.568 -3.494 RESID 60 (L): HA 5.605 5.605 5.126 0.479 RESID 60 (L): C 175.431 175.431 175.617 -0.186 RESID 60 (L): CA 53.228 53.228 53.755 -0.527 RESID 60 (L): CB 47.564 47.564 45.759 1.805 RESID 60 (L): H 9.111 9.111 8.928 0.183 RESID 61 (R): N 121.153 121.153 121.289 -0.136 RESID 61 (R): HA 5.424 5.424 4.684 0.740 RESID 61 (R): C 173.401 173.401 174.085 -0.684 RESID 61 (R): CA 54.871 54.871 55.047 -0.176 RESID 61 (R): CB 35.008 35.008 33.041 1.968 RESID 61 (R): H 9.304 9.304 8.909 0.395 RESID 62 (L): N 126.808 126.808 127.747 -0.939 RESID 62 (L): HA 5.084 5.084 4.659 0.425 RESID 62 (L): C 175.411 175.411 175.727 -0.316 RESID 62 (L): CA 54.627 54.627 54.401 0.226 RESID 62 (L): CB 43.161 43.161 44.141 -0.980 RESID 62 (L): H 9.276 9.276 9.138 0.138 RESID 63 (I): N 123.262 123.262 125.330 -2.068 RESID 63 (I): HA 4.629 4.629 4.245 0.384 RESID 63 (I): C 176.350 176.350 175.360 0.990 RESID 63 (I): CA 59.694 59.694 59.130 0.564 RESID 63 (I): CB 38.320 38.320 36.094 2.226 RESID 63 (I): H 8.953 8.953 9.115 -0.162 RESID 64 (G): N 115.430 115.430 115.219 0.211 RESID 64 (G): C 172.416 172.416 173.502 -1.086 RESID 64 (G): CA 45.534 45.534 44.414 1.120 RESID 64 (G): H 9.350 9.350 8.412 0.938 RESID 65 (K): N 119.208 119.208 124.177 -4.969 RESID 65 (K): HA 4.295 4.295 4.076 0.219 RESID 65 (K): C 177.456 177.456 177.048 0.408 RESID 65 (K): CA 56.530 56.530 57.687 -1.157 RESID 65 (K): CB 34.380 34.380 32.893 1.487 RESID 65 (K): H 8.333 8.333 8.386 -0.053 RESID 66 (V): N 122.256 122.256 123.297 -1.041 RESID 66 (V): HA 4.058 4.058 3.997 0.061 RESID 66 (V): C 175.216 175.216 175.267 -0.051 RESID 66 (V): CA 62.123 62.123 61.282 0.841 RESID 66 (V): CB 33.178 33.178 33.626 -0.448 RESID 66 (V): H 8.641 8.641 7.995 0.646 RESID 67 (D): N 125.523 125.523 121.927 3.596 RESID 67 (D): HA 4.702 4.702 4.437 0.265 RESID 67 (D): C 176.603 176.603 177.061 -0.458 RESID 67 (D): CA 53.140 53.140 55.718 -2.578 RESID 67 (D): CB 40.986 40.986 41.816 -0.830 RESID 67 (D): H 8.449 8.449 8.720 -0.271 RESID 68 (E): N 124.359 124.359 123.813 0.546 RESID 68 (E): HA 4.090 4.090 4.082 0.008 RESID 68 (E): C 177.363 177.363 176.814 0.549 RESID 68 (E): CA 57.723 57.723 58.411 -0.688 RESID 68 (E): CB 29.524 29.524 28.616 0.908 RESID 68 (E): H 8.744 8.744 8.843 -0.099 RESID 69 (S): N 115.431 115.431 113.847 1.584 RESID 69 (S): HA 4.323 4.323 4.378 -0.055 RESID 69 (S): C 175.174 175.174 174.939 0.235 RESID 69 (S): CA 60.092 60.092 58.945 1.147 RESID 69 (S): CB 63.269 63.269 63.723 -0.454 RESID 69 (S): H 8.489 8.489 8.447 0.042 RESID 70 (K): N 121.620 121.620 119.771 1.849 RESID 70 (K): HA 4.402 4.402 3.838 0.564 RESID 70 (K): C 176.113 176.113 176.937 -0.824 RESID 70 (K): CA 55.327 55.327 58.849 -3.522 RESID 70 (K): CB 32.469 32.469 30.477 1.992 RESID 70 (K): H 7.674 7.674 8.219 -0.545 RESID 71 (K): N 120.790 120.790 121.891 -1.101 RESID 71 (K): HA 4.401 4.401 4.366 0.035 RESID 71 (K): C 176.082 176.082 176.854 -0.772 RESID 71 (K): CA 56.618 56.618 56.713 -0.095 RESID 71 (K): CB 33.219 33.219 32.767 0.453 RESID 71 (K): H 7.706 7.706 8.171 -0.465 RESID 72 (R): N 121.972 121.972 123.176 -1.204 RESID 72 (R): HA 4.585 4.585 4.580 0.005 RESID 72 (R): C 175.131 175.131 174.705 0.426 RESID 72 (R): CA 54.971 54.971 54.770 0.201 RESID 72 (R): CB 32.338 32.338 32.391 -0.053 RESID 72 (R): H 8.414 8.414 9.102 -0.688 RESID 73 (K): N 121.176 121.176 119.181 1.995 RESID 73 (K): HA 4.915 4.915 4.619 0.296 RESID 73 (K): C 176.935 176.935 174.794 2.141 RESID 73 (K): CA 55.273 55.273 54.985 0.288 RESID 73 (K): CB 34.561 34.561 34.401 0.160 RESID 73 (K): H 8.386 8.386 8.434 -0.048 RESID 74 (D): N 122.023 122.023 119.988 2.035 RESID 74 (D): HA 4.642 4.642 4.597 0.045 RESID 74 (D): C 177.387 177.387 177.714 -0.327 RESID 74 (D): CA 52.817 52.817 53.319 -0.502 RESID 74 (D): CB 40.969 40.969 42.411 -1.442 RESID 74 (D): H 8.575 8.575 8.438 0.137 RESID 75 (N): N 116.185 116.185 117.222 -1.037 RESID 75 (N): HA 4.527 4.527 4.509 0.018 RESID 75 (N): C 175.911 175.911 175.608 0.303 RESID 75 (N): CA 54.797 54.797 55.386 -0.589 RESID 75 (N): CB 38.208 38.208 38.546 -0.338 RESID 75 (N): H 8.419 8.419 8.730 -0.311 RESID 76 (E): N 118.907 118.907 117.232 1.675 RESID 76 (E): HA 4.378 4.378 4.363 0.015 RESID 76 (E): C 176.475 176.475 176.462 0.013 RESID 76 (E): CA 56.177 56.177 56.064 0.113 RESID 76 (E): CB 30.076 30.076 29.293 0.783 RESID 76 (E): H 8.154 8.154 8.147 0.007 RESID 77 (G): N 108.004 108.004 109.184 -1.180 RESID 77 (G): C 174.155 174.155 174.657 -0.502 RESID 77 (G): CA 45.230 45.230 45.227 0.003 RESID 77 (G): H 8.094 8.094 7.994 0.100 RESID 78 (N): N 119.879 119.879 117.751 2.128 RESID 78 (N): HA 4.723 4.723 4.634 0.089 RESID 78 (N): C 174.939 174.939 175.211 -0.272 RESID 78 (N): CA 52.930 52.930 54.190 -1.260 RESID 78 (N): CB 39.047 39.047 38.496 0.551 RESID 78 (N): H 8.560 8.560 8.681 -0.121 RESID 79 (E): N 121.609 121.609 113.693 7.916 RESID 79 (E): HA 4.475 4.475 4.288 0.187 RESID 79 (E): C 176.208 176.208 174.702 1.506 RESID 79 (E): CA 56.618 56.618 56.502 0.116 RESID 79 (E): CB 30.573 30.573 29.473 1.101 RESID 79 (E): H 8.679 8.679 8.145 0.534 RESID 80 (V): N 123.870 123.870 122.642 1.228 RESID 80 (V): HA 4.252 4.252 4.495 -0.243 RESID 80 (V): C 175.435 175.435 174.517 0.918 RESID 80 (V): CA 61.361 61.361 61.208 0.153 RESID 80 (V): CB 33.633 33.633 34.903 -1.270 RESID 80 (V): H 8.580 8.580 8.720 -0.140 RESID 81 (V): N 126.420 126.420 124.030 2.390 RESID 81 (V): HA 4.418 4.418 4.571 -0.153 RESID 81 (V): CA 59.626 59.626 58.167 1.459 RESID 81 (V): CB 33.062 33.062 33.427 -0.365 RESID 81 (V): H 8.402 8.402 8.373 0.029 RESID 82 (P): HA 4.417 4.417 4.375 0.042 RESID 82 (P): C 175.972 175.972 175.679 0.293 RESID 82 (P): CA 62.565 62.565 63.091 -0.526 RESID 82 (P): CB 32.251 32.251 32.474 -0.223 RESID 83 (K): N 121.636 121.636 124.199 -2.563 RESID 83 (K): HA 4.536 4.536 4.356 0.180 RESID 83 (K): CA 53.798 53.798 54.164 -0.366 RESID 83 (K): CB 32.409 32.409 32.694 -0.285 RESID 83 (K): H 8.294 8.294 8.297 -0.003 RESID 84 (P): HA 4.284 4.284 4.351 -0.067 RESID 84 (P): C 176.764 176.764 176.228 0.536 RESID 84 (P): CA 62.493 62.493 62.812 -0.319 RESID 84 (P): CB 32.655 32.655 32.312 0.343 RESID 85 (Q): N 121.416 121.416 119.588 1.828 RESID 85 (Q): HA 4.132 4.132 4.289 -0.157 RESID 85 (Q): C 174.852 174.852 175.162 -0.310 RESID 85 (Q): CA 56.060 56.060 56.129 -0.069 RESID 85 (Q): CB 29.855 29.855 28.453 1.402 RESID 85 (Q): H 8.452 8.452 8.481 -0.029 RESID 86 (R): N 120.936 120.936 123.142 -2.206 RESID 86 (R): HA 5.172 5.172 4.964 0.208 RESID 86 (R): C 174.992 174.992 175.305 -0.313 RESID 86 (R): CA 54.402 54.402 54.134 0.268 RESID 86 (R): CB 33.429 33.429 34.050 -0.621 RESID 86 (R): H 8.250 8.250 8.332 -0.082 RESID 87 (H): N 120.565 120.565 119.386 1.179 RESID 87 (H): HA 4.709 4.709 4.821 -0.112 RESID 87 (H): C 173.682 173.682 173.045 0.637 RESID 87 (H): CA 54.309 54.309 54.686 -0.377 RESID 87 (H): CB 33.219 33.219 31.751 1.468 RESID 87 (H): H 8.640 8.640 8.864 -0.223 RESID 88 (M): N 126.604 126.604 124.178 2.426 RESID 88 (M): HA 5.314 5.314 4.530 0.784 RESID 88 (M): C 173.456 173.456 173.808 -0.352 RESID 88 (M): CA 54.846 54.846 54.238 0.608 RESID 88 (M): CB 35.530 35.530 34.554 0.976 RESID 88 (M): H 8.732 8.732 8.722 0.010 RESID 89 (F): N 122.330 122.330 124.279 -1.949 RESID 89 (F): HA 5.204 5.204 5.444 -0.240 RESID 89 (F): C 174.358 174.358 175.235 -0.877 RESID 89 (F): CA 56.393 56.393 55.382 1.011 RESID 89 (F): CB 44.121 44.121 41.414 2.707 RESID 89 (F): H 9.010 9.010 8.316 0.694 RESID 90 (S): N 116.015 116.015 116.762 -0.747 RESID 90 (S): HA 5.688 5.688 4.985 0.703 RESID 90 (S): C 173.008 173.008 173.443 -0.435 RESID 90 (S): CA 56.662 56.662 58.146 -1.484 RESID 90 (S): CB 64.633 64.633 64.178 0.455 RESID 90 (S): H 8.668 8.668 9.150 -0.482 RESID 91 (F): N 120.694 120.694 122.994 -2.300 RESID 91 (F): HA 4.891 4.891 4.817 0.074 RESID 91 (F): C 174.404 174.404 176.009 -1.605 RESID 91 (F): CA 57.407 57.407 57.590 -0.183 RESID 91 (F): CB 43.362 43.362 41.501 1.861 RESID 91 (F): H 9.034 9.034 8.438 0.596 RESID 92 (N): N 115.828 115.828 116.591 -0.763 RESID 92 (N): HA 5.091 5.091 4.799 0.292 RESID 92 (N): C 174.806 174.806 174.192 0.614 RESID 92 (N): CA 52.209 52.209 53.806 -1.597 RESID 92 (N): CB 39.968 39.968 40.233 -0.265 RESID 92 (N): H 9.124 9.124 9.059 0.065 RESID 93 (N): N 118.291 118.291 117.307 0.984 RESID 93 (N): HA 4.896 4.896 4.876 0.020 RESID 93 (N): C 174.500 174.500 174.913 -0.413 RESID 93 (N): CA 52.983 52.983 52.420 0.563 RESID 93 (N): CB 41.935 41.935 40.546 1.389 RESID 93 (N): H 7.272 7.272 7.749 -0.477 RESID 94 (R): N 128.964 128.964 126.307 2.657 RESID 94 (R): HA 3.862 3.862 4.102 -0.240 RESID 94 (R): C 176.714 176.714 177.706 -0.992 RESID 94 (R): CA 59.161 59.161 58.585 0.576 RESID 94 (R): CB 30.096 30.096 30.018 0.078 RESID 94 (R): H 9.319 9.319 8.982 0.337 RESID 95 (T): N 115.620 115.620 116.902 -1.282 RESID 95 (T): HA 4.022 4.022 4.131 -0.109 RESID 95 (T): C 176.610 176.610 176.275 0.335 RESID 95 (T): CA 66.333 66.333 67.261 -0.928 RESID 95 (T): CB 68.284 68.284 68.409 -0.125 RESID 95 (T): H 7.997 7.997 8.584 -0.587 RESID 96 (V): N 121.797 121.797 121.735 0.062 RESID 96 (V): HA 3.769 3.769 3.680 0.089 RESID 96 (V): C 177.458 177.458 177.830 -0.372 RESID 96 (V): CA 66.023 66.023 66.850 -0.827 RESID 96 (V): CB 32.228 32.228 31.205 1.023 RESID 96 (V): H 7.590 7.590 8.100 -0.510 RESID 97 (M): N 117.351 117.351 116.684 0.667 RESID 97 (M): HA 2.326 2.326 3.725 -1.399 RESID 97 (M): C 177.129 177.129 177.057 0.072 RESID 97 (M): CA 59.601 59.601 59.113 0.488 RESID 97 (M): CB 32.599 32.599 31.396 1.203 RESID 97 (M): H 7.324 7.324 8.289 -0.965 RESID 98 (D): N 118.005 118.005 119.396 -1.391 RESID 98 (D): HA 4.307 4.307 4.288 0.019 RESID 98 (D): C 178.760 178.760 178.190 0.570 RESID 98 (D): CA 57.695 57.695 57.713 -0.018 RESID 98 (D): CB 39.793 39.793 40.765 -0.972 RESID 98 (D): H 8.703 8.703 7.665 1.038 RESID 99 (N): N 120.289 120.289 118.425 1.864 RESID 99 (N): HA 4.475 4.475 4.522 -0.047 RESID 99 (N): C 178.049 178.049 177.742 0.307 RESID 99 (N): CA 56.120 56.120 56.181 -0.061 RESID 99 (N): CB 38.484 38.484 38.953 -0.469 RESID 99 (N): H 8.102 8.102 7.862 0.240 RESID 100 (I): N 121.008 121.008 121.895 -0.887 RESID 100 (I): HA 3.632 3.632 3.908 -0.276 RESID 100 (I): C 177.363 177.363 178.070 -0.707 RESID 100 (I): CA 62.735 62.735 64.308 -1.573 RESID 100 (I): CB 35.716 35.716 36.852 -1.136 RESID 100 (I): H 8.029 8.029 8.666 -0.637 RESID 101 (K): N 120.688 120.688 120.571 0.117 RESID 101 (K): HA 3.660 3.660 3.874 -0.214 RESID 101 (K): C 177.135 177.135 178.674 -1.539 RESID 101 (K): CA 60.407 60.407 60.074 0.333 RESID 101 (K): CB 32.896 32.896 32.456 0.440 RESID 101 (K): H 8.905 8.905 8.288 0.617 RESID 102 (M): N 116.315 116.315 115.228 1.087 RESID 102 (M): HA 4.217 4.217 4.320 -0.103 RESID 102 (M): C 178.914 178.914 178.306 0.608 RESID 102 (M): CA 58.524 58.524 57.973 0.551 RESID 102 (M): CB 32.514 32.514 31.765 0.749 RESID 102 (M): H 8.051 8.051 7.784 0.267 RESID 103 (T): N 118.115 118.115 118.243 -0.128 RESID 103 (T): HA 4.072 4.072 3.930 0.142 RESID 103 (T): C 176.381 176.381 176.465 -0.084 RESID 103 (T): CA 66.307 66.307 66.647 -0.340 RESID 103 (T): CB 67.872 67.872 68.704 -0.832 RESID 103 (T): H 7.707 7.707 7.840 -0.133 RESID 104 (L): N 119.344 119.344 121.705 -2.361 RESID 104 (L): HA 3.867 3.867 3.819 0.048 RESID 104 (L): C 178.001 178.001 179.061 -1.060 RESID 104 (L): CA 58.007 58.007 58.691 -0.684 RESID 104 (L): CB 42.747 42.747 41.382 1.365 RESID 104 (L): H 8.535 8.535 8.178 0.357 RESID 105 (Q): N 118.941 118.941 117.184 1.757 RESID 105 (Q): HA 3.921 3.921 3.924 -0.003 RESID 105 (Q): C 178.769 178.769 178.779 -0.010 RESID 105 (Q): CA 59.332 59.332 59.179 0.153 RESID 105 (Q): CB 28.215 28.215 28.206 0.009 RESID 105 (Q): H 8.671 8.671 8.403 0.268 RESID 106 (Q): N 118.101 118.101 118.305 -0.204 RESID 106 (Q): HA 4.001 4.001 4.112 -0.111 RESID 106 (Q): C 178.531 178.531 177.897 0.634 RESID 106 (Q): CA 58.720 58.720 58.481 0.239 RESID 106 (Q): CB 28.497 28.497 28.449 0.048 RESID 106 (Q): H 7.584 7.584 7.584 0.000 RESID 107 (I): N 120.124 120.124 118.231 1.893 RESID 107 (I): HA 3.468 3.468 3.938 -0.470 RESID 107 (I): C 177.495 177.495 178.023 -0.528 RESID 107 (I): CA 65.381 65.381 64.456 0.925 RESID 107 (I): CB 39.171 39.171 38.736 0.435 RESID 107 (I): H 7.810 7.810 7.834 -0.024 RESID 108 (I): N 117.537 117.537 121.417 -3.880 RESID 108 (I): HA 3.779 3.779 3.824 -0.045 RESID 108 (I): C 179.098 179.098 178.472 0.626 RESID 108 (I): CA 65.498 65.498 65.570 -0.072 RESID 108 (I): CB 38.179 38.179 37.533 0.646 RESID 108 (I): H 8.760 8.760 8.391 0.369 RESID 109 (S): N 114.087 114.087 115.196 -1.109 RESID 109 (S): HA 4.195 4.195 4.095 0.100 RESID 109 (S): C 176.243 176.243 176.094 0.149 RESID 109 (S): CA 61.703 61.703 62.718 -1.015 RESID 109 (S): CB 62.813 62.813 62.933 -0.120 RESID 109 (S): H 7.846 7.846 8.649 -0.803 RESID 110 (R): N 121.134 121.134 121.045 0.089 RESID 110 (R): HA 4.134 4.134 4.054 0.080 RESID 110 (R): C 178.622 178.622 177.062 1.560 RESID 110 (R): CA 58.494 58.494 58.678 -0.184 RESID 110 (R): CB 29.869 29.869 30.101 -0.232 RESID 110 (R): H 7.529 7.529 7.827 -0.298 RESID 111 (Y): N 117.237 117.237 116.614 0.623 RESID 111 (Y): HA 4.750 4.750 4.530 0.220 RESID 111 (Y): C 177.148 177.148 176.777 0.371 RESID 111 (Y): CA 57.885 57.885 59.525 -1.640 RESID 111 (Y): CB 37.510 37.510 39.360 -1.850 RESID 111 (Y): H 7.495 7.495 7.747 -0.252 RESID 112 (K): N 120.835 120.835 119.562 1.273 RESID 112 (K): HA 4.324 4.324 4.254 0.070 RESID 112 (K): C 177.413 177.413 178.282 -0.869 RESID 112 (K): CA 57.658 57.658 59.457 -1.799 RESID 112 (K): CB 32.803 32.803 32.501 0.303 RESID 112 (K): H 7.779 7.779 8.385 -0.606 RESID 113 (D): N 120.460 120.460 118.734 1.726 RESID 113 (D): HA 4.628 4.628 4.575 0.053 RESID 113 (D): C 176.557 176.557 176.500 0.057 RESID 113 (D): CA 54.538 54.538 56.176 -1.638 RESID 113 (D): CB 41.120 41.120 40.929 0.191 RESID 113 (D): H 8.220 8.220 8.090 0.130 RESID 114 (A): N 123.641 123.641 119.866 3.775 RESID 114 (A): HA 4.340 4.340 4.512 -0.172 RESID 114 (A): C 177.969 177.969 176.437 1.532 RESID 114 (A): CA 52.968 52.968 52.006 0.962 RESID 114 (A): CB 19.190 19.190 19.770 -0.580 RESID 114 (A): H 8.021 8.021 7.443 0.578 N HA C CA CB H RESID 3 (H): ----- 0.122 -0.136 -0.702 1.385 ----- RESID 4 (S): 2.278 0.200 0.528 -0.417 -0.437 0.240 RESID 5 (G): -0.569 ----- -1.305 -0.116 ----- -0.401 RESID 6 (A): 2.533 0.581 1.101 0.402 -0.490 0.166 RESID 7 (A): -2.901 -0.052 1.003 0.943 1.955 -0.075 RESID 8 (I): 3.988 0.009 0.681 -0.906 0.256 0.323 RESID 9 (F): 0.056 -0.527 -0.500 0.495 -0.923 -0.513 RESID 10 (E): -1.052 -0.542 -0.342 0.056 -0.682 -0.119 RESID 11 (K): -5.216 -0.537 0.102 1.088 -0.972 -0.401 RESID 12 (V): 2.199 0.069 0.279 1.178 0.969 0.676 RESID 13 (S): -1.764 -0.061 0.858 1.402 -0.005 0.032 RESID 14 (G): -2.340 ----- 0.413 2.028 ----- -0.886 RESID 15 (I): 4.092 0.392 1.642 0.172 0.114 0.033 RESID 16 (I): 3.791 0.340 -0.590 0.284 -0.090 0.610 RESID 17 (A): -3.330 -0.057 -0.372 1.129 0.636 0.151 RESID 18 (I): -3.524 0.269 -1.149 -0.497 1.038 0.132 RESID 19 (N): 0.966 -0.028 0.563 -0.440 -2.145 0.179 RESID 20 (E): -3.834 0.108 1.342 -0.440 0.978 0.120 RESID 21 (D): -0.962 -0.034 -0.136 1.683 -1.365 0.253 RESID 22 (V): -6.346 0.058 -2.126 -1.591 0.856 -0.660 RESID 23 (S): -2.066 0.233 ----- -4.092 1.394 -0.342 RESID 24 (P): ----- 0.536 -1.455 -0.503 2.834 ----- RESID 25 (A): -6.260 0.491 -1.117 -0.864 1.117 -0.657 RESID 26 (E): -6.762 -0.350 -0.661 -0.297 0.276 -0.344 RESID 27 (L): -0.972 0.080 -0.469 0.365 0.815 -0.196 RESID 28 (T): -0.433 0.472 -0.445 -0.751 1.800 0.534 RESID 29 (W): -2.466 0.249 -0.420 -0.438 1.144 -0.045 RESID 30 (R): -2.948 0.125 -0.260 -0.305 0.050 -1.286 RESID 31 (S): -5.285 0.631 0.511 -1.442 1.119 -0.502 RESID 32 (T): -1.694 -0.002 0.211 -0.457 -0.235 0.360 RESID 33 (D): 0.517 0.039 0.191 -0.223 0.200 -0.043 RESID 34 (G): 0.259 ----- -0.381 -0.263 ----- -0.127 RESID 35 (D): -1.396 0.061 -0.597 -1.303 -0.706 0.068 RESID 36 (K): 1.467 0.238 -0.190 0.265 1.051 -0.326 RESID 37 (V): -0.357 0.064 -0.244 -0.810 1.301 0.022 RESID 38 (H): -2.158 0.031 -0.603 1.524 1.752 -0.115 RESID 39 (T): 0.506 -0.001 -0.121 -0.815 0.939 0.018 RESID 40 (V): 1.098 -0.421 0.951 0.168 -1.446 0.319 RESID 41 (V): 1.215 -0.343 2.604 1.497 -0.487 0.172 RESID 42 (L): 0.078 -0.126 -2.057 0.927 -0.103 0.223 RESID 43 (S): -0.655 -0.055 0.229 -0.898 -1.787 -1.190 RESID 44 (T): -1.858 0.315 -1.428 -1.380 0.841 0.405 RESID 45 (I): -1.644 0.115 -1.561 -2.656 -0.406 -0.466 RESID 46 (D): -2.223 0.299 -0.757 -1.694 2.244 0.306 RESID 47 (K): -2.528 0.049 -1.434 1.059 0.616 -0.313 RESID 48 (L): 1.082 -0.050 -0.756 0.139 -0.354 0.468 RESID 49 (Q): -0.648 0.544 0.311 -0.057 0.895 0.044 RESID 50 (A): 0.208 0.494 0.291 -0.625 2.059 1.039 RESID 51 (T): -3.356 0.207 ----- -2.375 -0.728 -0.153 RESID 52 (P): ----- 0.108 0.655 0.372 0.376 ----- RESID 53 (A): 3.160 -0.050 -1.291 0.229 -0.645 0.482 RESID 54 (S): -4.271 -0.073 0.192 -1.387 -0.261 -0.610 RESID 55 (S): 1.748 -0.035 0.239 0.033 -0.462 0.044 RESID 56 (E): -1.068 -0.212 1.095 0.674 -0.183 0.043 RESID 57 (K): 0.012 -0.436 0.519 1.522 -0.344 0.565 RESID 58 (M): 6.812 -0.817 -1.521 0.902 1.439 0.222 RESID 59 (M): -1.098 0.733 0.809 -0.847 1.505 0.190 RESID 60 (L): -3.494 0.479 -0.186 -0.527 1.805 0.183 RESID 61 (R): -0.136 0.740 -0.684 -0.176 1.968 0.395 RESID 62 (L): -0.939 0.425 -0.316 0.226 -0.980 0.138 RESID 63 (I): -2.068 0.384 0.990 0.564 2.226 -0.162 RESID 64 (G): 0.211 ----- -1.086 1.120 ----- 0.938 RESID 65 (K): -4.969 0.219 0.408 -1.157 1.487 -0.053 RESID 66 (V): -1.041 0.061 -0.051 0.841 -0.448 0.646 RESID 67 (D): 3.596 0.265 -0.458 -2.578 -0.830 -0.271 RESID 68 (E): 0.546 0.008 0.549 -0.688 0.908 -0.099 RESID 69 (S): 1.584 -0.055 0.235 1.147 -0.454 0.042 RESID 70 (K): 1.849 0.564 -0.824 -3.522 1.992 -0.545 RESID 71 (K): -1.101 0.035 -0.772 -0.095 0.453 -0.465 RESID 72 (R): -1.204 0.005 0.426 0.201 -0.053 -0.688 RESID 73 (K): 1.995 0.296 2.141 0.288 0.160 -0.048 RESID 74 (D): 2.035 0.045 -0.327 -0.502 -1.442 0.137 RESID 75 (N): -1.037 0.018 0.303 -0.589 -0.338 -0.311 RESID 76 (E): 1.675 0.015 0.013 0.113 0.783 0.007 RESID 77 (G): -1.180 ----- -0.502 0.003 ----- 0.100 RESID 78 (N): 2.128 0.089 -0.272 -1.260 0.551 -0.121 RESID 79 (E): 7.916 0.187 1.506 0.116 1.101 0.534 RESID 80 (V): 1.228 -0.243 0.918 0.153 -1.270 -0.140 RESID 81 (V): 2.390 -0.153 ----- 1.459 -0.365 0.029 RESID 82 (P): ----- 0.042 0.293 -0.526 -0.223 ----- RESID 83 (K): -2.563 0.180 ----- -0.366 -0.285 -0.003 RESID 84 (P): ----- -0.067 0.536 -0.319 0.343 ----- RESID 85 (Q): 1.828 -0.157 -0.310 -0.069 1.402 -0.029 RESID 86 (R): -2.206 0.208 -0.313 0.268 -0.621 -0.082 RESID 87 (H): 1.179 -0.112 0.637 -0.377 1.468 -0.223 RESID 88 (M): 2.426 0.784 -0.352 0.608 0.976 0.010 RESID 89 (F): -1.949 -0.240 -0.877 1.011 2.707 0.694 RESID 90 (S): -0.747 0.703 -0.435 -1.484 0.455 -0.482 RESID 91 (F): -2.300 0.074 -1.605 -0.183 1.861 0.596 RESID 92 (N): -0.763 0.292 0.614 -1.597 -0.265 0.065 RESID 93 (N): 0.984 0.020 -0.413 0.563 1.389 -0.477 RESID 94 (R): 2.657 -0.240 -0.992 0.576 0.078 0.337 RESID 95 (T): -1.282 -0.109 0.335 -0.928 -0.125 -0.587 RESID 96 (V): 0.062 0.089 -0.372 -0.827 1.023 -0.510 RESID 97 (M): 0.667 -1.399 0.072 0.488 1.203 -0.965 RESID 98 (D): -1.391 0.019 0.570 -0.018 -0.972 1.038 RESID 99 (N): 1.864 -0.047 0.307 -0.061 -0.469 0.240 RESID 100 (I): -0.887 -0.276 -0.707 -1.573 -1.136 -0.637 RESID 101 (K): 0.117 -0.214 -1.539 0.333 0.440 0.617 RESID 102 (M): 1.087 -0.103 0.608 0.551 0.749 0.267 RESID 103 (T): -0.128 0.142 -0.084 -0.340 -0.832 -0.133 RESID 104 (L): -2.361 0.048 -1.060 -0.684 1.365 0.357 RESID 105 (Q): 1.757 -0.003 -0.010 0.153 0.009 0.268 RESID 106 (Q): -0.204 -0.111 0.634 0.239 0.048 0.000 RESID 107 (I): 1.893 -0.470 -0.528 0.925 0.435 -0.024 RESID 108 (I): -3.880 -0.045 0.626 -0.072 0.646 0.369 RESID 109 (S): -1.109 0.100 0.149 -1.015 -0.120 -0.803 RESID 110 (R): 0.089 0.080 1.560 -0.184 -0.232 -0.298 RESID 111 (Y): 0.623 0.220 0.371 -1.640 -1.850 -0.252 RESID 112 (K): 1.273 0.070 -0.869 -1.799 0.303 -0.606 RESID 113 (D): 1.726 0.053 0.057 -1.638 0.191 0.130 RESID 114 (A): 3.775 -0.172 1.532 0.962 -0.580 0.578 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 108 Average Difference: 0.320 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 118 Average Difference: -0.064 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 108 Average Difference: 0.062 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 113 Average Difference: 0.222 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 108 Average Difference: -0.334 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 108 Average Difference: 0.023 +/- 0.446 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 115.100 -1.880 RESID 2 (S): HA 4.409 4.409 4.700 -0.291 RESID 2 (S): CA 58.565 58.565 58.314 0.251 RESID 2 (S): CB 63.414 63.414 64.202 -0.788 RESID 2 (S): H 8.081 8.081 7.999 0.082 RESID 3 (H): HA 4.681 4.681 4.089 0.592 RESID 3 (H): C 173.780 173.780 173.203 0.577 RESID 3 (H): CA 56.289 56.289 58.624 -2.335 RESID 3 (H): CB 31.190 31.190 29.629 1.561 RESID 4 (S): N 113.484 113.484 110.945 2.539 RESID 4 (S): HA 5.505 5.505 5.345 0.160 RESID 4 (S): C 173.501 173.501 172.835 0.666 RESID 4 (S): CA 56.954 56.954 57.381 -0.427 RESID 4 (S): CB 65.891 65.891 66.816 -0.925 RESID 4 (S): H 7.847 7.847 7.685 0.162 RESID 5 (G): N 106.967 106.967 107.163 -0.196 RESID 5 (G): C 170.858 170.858 172.058 -1.200 RESID 5 (G): CA 45.450 45.450 45.640 -0.190 RESID 5 (G): H 8.372 8.372 8.772 -0.400 RESID 6 (A): N 125.195 125.195 123.288 1.907 RESID 6 (A): HA 4.959 4.959 4.509 0.450 RESID 6 (A): C 176.769 176.769 175.697 1.072 RESID 6 (A): CA 52.665 52.665 52.179 0.486 RESID 6 (A): CB 19.395 19.395 19.852 -0.457 RESID 6 (A): H 8.655 8.655 8.501 0.154 RESID 7 (A): N 119.996 119.996 123.869 -3.873 RESID 7 (A): HA 4.657 4.657 4.803 -0.146 RESID 7 (A): C 176.641 176.641 175.777 0.864 RESID 7 (A): CA 51.664 51.664 50.399 1.265 RESID 7 (A): CB 24.062 24.062 22.049 2.013 RESID 7 (A): H 8.394 8.394 8.248 0.146 RESID 8 (I): N 125.532 125.532 121.264 4.268 RESID 8 (I): HA 4.983 4.983 5.114 -0.131 RESID 8 (I): C 175.220 175.220 174.713 0.507 RESID 8 (I): CA 59.884 59.884 60.842 -0.958 RESID 8 (I): CB 39.627 39.627 39.195 0.432 RESID 8 (I): H 9.386 9.386 8.973 0.413 RESID 9 (F): N 128.767 128.767 128.248 0.519 RESID 9 (F): HA 4.300 4.300 4.728 -0.428 RESID 9 (F): C 173.883 173.883 174.497 -0.614 RESID 9 (F): CA 56.269 56.269 56.153 0.116 RESID 9 (F): CB 39.568 39.568 41.370 -1.802 RESID 9 (F): H 8.459 8.459 8.893 -0.434 RESID 10 (E): N 126.457 126.457 127.045 -0.588 RESID 10 (E): HA 3.189 3.189 3.630 -0.441 RESID 10 (E): C 175.160 175.160 175.341 -0.181 RESID 10 (E): CA 56.736 56.736 56.791 -0.055 RESID 10 (E): CB 26.787 26.787 27.423 -0.636 RESID 10 (E): H 8.781 8.781 8.904 -0.123 RESID 11 (K): N 105.522 105.522 111.291 -5.769 RESID 11 (K): HA 3.392 3.392 3.924 -0.532 RESID 11 (K): C 175.487 175.487 174.934 0.553 RESID 11 (K): CA 58.485 58.485 57.131 1.354 RESID 11 (K): CB 30.123 30.123 30.916 -0.793 RESID 11 (K): H 7.943 7.943 8.275 -0.332 RESID 12 (V): N 123.689 123.689 119.830 3.859 RESID 12 (V): HA 4.410 4.410 4.387 0.023 RESID 12 (V): C 175.056 175.056 174.473 0.583 RESID 12 (V): CA 61.731 61.731 59.825 1.905 RESID 12 (V): CB 34.285 34.285 34.352 -0.067 RESID 12 (V): H 7.928 7.928 7.101 0.827 RESID 13 (S): N 121.836 121.836 123.504 -1.668 RESID 13 (S): HA 4.622 4.622 4.598 0.024 RESID 13 (S): C 175.300 175.300 174.553 0.747 RESID 13 (S): CA 59.802 59.802 58.805 0.997 RESID 13 (S): CB 63.802 63.802 63.429 0.373 RESID 13 (S): H 8.876 8.876 8.874 0.002 RESID 14 (G): N 113.163 113.163 115.752 -2.589 RESID 14 (G): C 172.710 172.710 172.257 0.453 RESID 14 (G): CA 46.539 46.539 44.252 2.287 RESID 14 (G): H 8.293 8.293 9.194 -0.901 RESID 15 (I): N 123.187 123.187 118.808 4.379 RESID 15 (I): HA 4.816 4.816 4.328 0.488 RESID 15 (I): C 175.337 175.337 173.943 1.394 RESID 15 (I): CA 59.289 59.289 58.738 0.551 RESID 15 (I): CB 41.576 41.576 41.595 -0.019 RESID 15 (I): H 8.312 8.312 7.968 0.344 RESID 16 (I): N 127.686 127.686 123.733 3.953 RESID 16 (I): HA 4.984 4.984 4.554 0.430 RESID 16 (I): C 173.174 173.174 173.799 -0.625 RESID 16 (I): CA 59.710 59.710 59.347 0.363 RESID 16 (I): CB 41.731 41.731 41.822 -0.091 RESID 16 (I): H 9.437 9.437 8.805 0.632 RESID 17 (A): N 127.685 127.685 131.012 -3.327 RESID 17 (A): HA 5.085 5.085 5.094 -0.009 RESID 17 (A): C 176.150 176.150 176.516 -0.366 RESID 17 (A): CA 51.438 51.438 50.352 1.086 RESID 17 (A): CB 22.193 22.193 21.354 0.839 RESID 17 (A): H 8.967 8.967 8.680 0.287 RESID 18 (I): N 122.208 122.208 125.981 -3.773 RESID 18 (I): HA 4.605 4.605 4.338 0.267 RESID 18 (I): C 174.221 174.221 175.356 -1.135 RESID 18 (I): CA 60.623 60.623 61.045 -0.423 RESID 18 (I): CB 39.112 39.112 37.964 1.149 RESID 18 (I): H 8.671 8.671 8.563 0.108 RESID 19 (N): N 127.465 127.465 126.571 0.894 RESID 19 (N): HA 5.056 5.056 5.033 0.023 RESID 19 (N): C 174.699 174.699 174.222 0.477 RESID 19 (N): CA 51.628 51.628 51.950 -0.322 RESID 19 (N): CB 39.483 39.483 41.383 -1.900 RESID 19 (N): H 9.368 9.368 9.159 0.209 RESID 20 (E): N 121.531 121.531 125.378 -3.847 RESID 20 (E): HA 4.679 4.679 4.576 0.103 RESID 20 (E): C 176.086 176.086 174.730 1.356 RESID 20 (E): CA 55.821 55.821 56.220 -0.399 RESID 20 (E): CB 30.862 30.862 29.758 1.104 RESID 20 (E): H 9.037 9.037 8.893 0.144 RESID 21 (D): N 121.027 121.027 122.154 -1.127 RESID 21 (D): HA 4.617 4.617 4.637 -0.020 RESID 21 (D): C 175.619 175.619 175.737 -0.118 RESID 21 (D): CA 55.514 55.514 53.757 1.758 RESID 21 (D): CB 40.466 40.466 41.725 -1.259 RESID 21 (D): H 8.718 8.718 8.406 0.312 RESID 22 (V): N 112.994 112.994 120.588 -7.594 RESID 22 (V): HA 4.314 4.314 4.312 0.002 RESID 22 (V): C 173.348 173.348 175.962 -2.614 RESID 22 (V): CA 59.105 59.105 61.029 -1.924 RESID 22 (V): CB 33.997 33.997 33.295 0.702 RESID 22 (V): H 6.836 6.836 7.571 -0.735 RESID 23 (S): N 114.901 114.901 119.129 -4.228 RESID 23 (S): HA 4.727 4.727 4.514 0.213 RESID 23 (S): CA 53.980 53.980 57.322 -3.342 RESID 23 (S): CB 64.760 64.760 61.965 2.795 RESID 23 (S): H 8.037 8.037 8.311 -0.274 RESID 24 (P): HA 4.759 4.759 4.245 0.514 RESID 24 (P): C 174.725 174.725 176.660 -1.935 RESID 24 (P): CA 62.802 62.802 63.193 -0.391 RESID 24 (P): CB 34.717 34.717 31.494 3.223 RESID 25 (A): N 120.409 120.409 127.095 -6.686 RESID 25 (A): HA 4.505 4.505 4.010 0.495 RESID 25 (A): C 175.721 175.721 176.885 -1.164 RESID 25 (A): CA 52.529 52.529 53.438 -0.909 RESID 25 (A): CB 20.511 20.511 19.476 1.035 RESID 25 (A): H 7.976 7.976 8.166 -0.190 RESID 26 (E): N 115.349 115.349 122.063 -6.714 RESID 26 (E): HA 5.044 5.044 5.427 -0.383 RESID 26 (E): C 174.523 174.523 175.124 -0.601 RESID 26 (E): CA 54.015 54.015 54.294 -0.279 RESID 26 (E): CB 34.441 34.441 34.226 0.215 RESID 26 (E): H 7.847 7.847 8.122 -0.275 RESID 27 (L): N 124.629 124.629 125.296 -0.667 RESID 27 (L): HA 5.043 5.043 5.005 0.038 RESID 27 (L): C 174.666 174.666 175.179 -0.513 RESID 27 (L): CA 53.724 53.724 53.299 0.425 RESID 27 (L): CB 45.693 45.693 45.006 0.687 RESID 27 (L): H 8.892 8.892 9.094 -0.202 RESID 28 (T): N 121.622 121.622 122.069 -0.447 RESID 28 (T): HA 5.195 5.195 4.765 0.430 RESID 28 (T): C 172.580 172.580 173.211 -0.631 RESID 28 (T): CA 61.093 61.093 62.205 -1.112 RESID 28 (T): CB 71.437 71.437 69.635 1.802 RESID 28 (T): H 9.287 9.287 8.736 0.551 RESID 29 (W): N 128.858 128.858 131.200 -2.342 RESID 29 (W): HA 5.444 5.444 5.036 0.408 RESID 29 (W): C 173.841 173.841 174.285 -0.444 RESID 29 (W): CA 55.788 55.788 56.442 -0.654 RESID 29 (W): CB 32.170 32.170 30.998 1.172 RESID 29 (W): H 9.417 9.417 9.528 -0.111 RESID 30 (R): N 126.363 126.363 129.268 -2.905 RESID 30 (R): HA 4.821 4.821 4.911 -0.090 RESID 30 (R): C 174.691 174.691 174.994 -0.303 RESID 30 (R): CA 53.280 53.280 53.537 -0.257 RESID 30 (R): CB 33.787 33.787 33.725 0.062 RESID 30 (R): H 7.606 7.606 8.867 -1.261 RESID 31 (S): N 118.374 118.374 123.834 -5.460 RESID 31 (S): HA 4.474 4.474 3.700 0.774 RESID 31 (S): C 176.390 176.390 175.630 0.760 RESID 31 (S): CA 57.733 57.733 58.810 -1.077 RESID 31 (S): CB 64.241 64.241 63.212 1.029 RESID 31 (S): H 8.092 8.092 8.967 -0.875 RESID 32 (T): N 119.285 119.285 119.514 -0.229 RESID 32 (T): HA 3.847 3.847 3.859 -0.012 RESID 32 (T): C 175.560 175.560 175.310 0.250 RESID 32 (T): CA 66.124 66.124 66.123 0.001 RESID 32 (T): CB 68.466 68.466 68.635 -0.169 RESID 32 (T): H 8.543 8.543 8.238 0.305 RESID 33 (D): N 117.266 117.266 118.330 -1.064 RESID 33 (D): HA 4.620 4.620 4.494 0.126 RESID 33 (D): C 177.018 177.018 177.039 -0.021 RESID 33 (D): CA 54.339 54.339 54.232 0.107 RESID 33 (D): CB 41.039 41.039 41.254 -0.215 RESID 33 (D): H 8.225 8.225 8.273 -0.048 RESID 34 (G): N 109.131 109.131 107.138 1.993 RESID 34 (G): C 173.706 173.706 173.984 -0.278 RESID 34 (G): CA 45.385 45.385 45.256 0.129 RESID 34 (G): H 7.927 7.927 7.592 0.335 RESID 35 (D): N 117.993 117.993 119.517 -1.524 RESID 35 (D): HA 4.510 4.510 4.691 -0.181 RESID 35 (D): C 175.306 175.306 176.058 -0.752 RESID 35 (D): CA 54.864 54.864 54.416 0.448 RESID 35 (D): CB 41.079 41.079 41.589 -0.510 RESID 35 (D): H 8.254 8.254 8.231 0.023 RESID 36 (K): N 120.358 120.358 121.432 -1.074 RESID 36 (K): HA 4.834 4.834 4.559 0.275 RESID 36 (K): C 174.470 174.470 175.091 -0.621 RESID 36 (K): CA 55.514 55.514 56.422 -0.908 RESID 36 (K): CB 35.770 35.770 33.493 2.277 RESID 36 (K): H 7.762 7.762 7.956 -0.194 RESID 37 (V): N 121.764 121.764 125.797 -4.033 RESID 37 (V): HA 5.266 5.266 5.312 -0.046 RESID 37 (V): C 175.070 175.070 175.121 -0.051 RESID 37 (V): CA 60.287 60.287 61.005 -0.718 RESID 37 (V): CB 35.927 35.927 34.036 1.891 RESID 37 (V): H 8.541 8.541 8.608 -0.067 RESID 38 (H): N 126.146 126.146 128.184 -2.038 RESID 38 (H): HA 5.033 5.033 5.011 0.022 RESID 38 (H): C 173.255 173.255 173.609 -0.354 RESID 38 (H): CA 55.786 55.786 54.702 1.084 RESID 38 (H): CB 33.911 33.911 33.536 0.375 RESID 38 (H): H 9.657 9.657 9.714 -0.057 RESID 39 (T): N 124.391 124.391 122.779 1.612 RESID 39 (T): HA 5.156 5.156 5.109 0.047 RESID 39 (T): C 173.060 173.060 173.575 -0.515 RESID 39 (T): CA 61.560 61.560 61.852 -0.292 RESID 39 (T): CB 70.687 70.687 70.076 0.611 RESID 39 (T): H 8.409 8.409 8.411 -0.002 RESID 40 (V): N 125.985 125.985 125.701 0.284 RESID 40 (V): HA 3.942 3.942 4.168 -0.226 RESID 40 (V): C 174.674 174.674 174.389 0.285 RESID 40 (V): CA 60.322 60.322 60.752 -0.430 RESID 40 (V): CB 34.328 34.328 34.501 -0.173 RESID 40 (V): H 9.401 9.401 9.205 0.196 RESID 41 (V): N 129.778 129.778 128.701 1.077 RESID 41 (V): HA 3.976 3.976 4.124 -0.148 RESID 41 (V): C 179.340 179.340 176.770 2.570 RESID 41 (V): CA 63.698 63.698 61.898 1.800 RESID 41 (V): CB 30.943 30.943 30.574 0.369 RESID 41 (V): H 9.037 9.037 8.918 0.119 RESID 42 (L): N 130.014 130.014 130.195 -0.181 RESID 42 (L): HA 3.942 3.942 3.999 -0.057 RESID 42 (L): C 176.077 176.077 178.441 -2.364 RESID 42 (L): CA 58.613 58.613 58.367 0.245 RESID 42 (L): CB 40.702 40.702 40.391 0.311 RESID 42 (L): H 9.191 9.191 8.656 0.535 RESID 43 (S): N 109.688 109.688 111.648 -1.960 RESID 43 (S): HA 3.910 3.910 4.033 -0.123 RESID 43 (S): C 175.364 175.364 175.387 -0.023 RESID 43 (S): CA 59.565 59.565 60.215 -0.650 RESID 43 (S): CB 61.202 61.202 62.773 -1.571 RESID 43 (S): H 6.970 6.970 8.070 -1.100 RESID 44 (T): N 110.354 110.354 113.920 -3.566 RESID 44 (T): HA 4.501 4.501 4.208 0.293 RESID 44 (T): C 173.394 173.394 174.835 -1.441 RESID 44 (T): CA 62.031 62.031 62.986 -0.955 RESID 44 (T): CB 69.800 69.800 68.518 1.282 RESID 44 (T): H 7.654 7.654 7.529 0.125 RESID 45 (I): N 120.858 120.858 122.139 -1.281 RESID 45 (I): HA 4.303 4.303 4.298 0.005 RESID 45 (I): C 173.755 173.755 175.089 -1.334 RESID 45 (I): CA 57.813 57.813 60.369 -2.556 RESID 45 (I): CB 36.420 36.420 37.237 -0.818 RESID 45 (I): H 7.092 7.092 7.416 -0.324 RESID 46 (D): N 126.504 126.504 127.559 -1.055 RESID 46 (D): HA 4.711 4.711 4.544 0.167 RESID 46 (D): C 175.349 175.349 175.818 -0.469 RESID 46 (D): CA 54.768 54.768 56.355 -1.587 RESID 46 (D): CB 44.576 44.576 42.590 1.986 RESID 46 (D): H 9.336 9.336 9.057 0.279 RESID 47 (K): N 111.972 111.972 116.947 -4.975 RESID 47 (K): HA 4.777 4.777 4.649 0.128 RESID 47 (K): C 172.777 172.777 173.911 -1.134 RESID 47 (K): CA 54.606 54.606 54.833 -0.227 RESID 47 (K): CB 36.723 36.723 35.189 1.534 RESID 47 (K): H 7.548 7.548 7.709 -0.161 RESID 48 (L): N 123.104 123.104 123.351 -0.247 RESID 48 (L): HA 5.144 5.144 5.333 -0.189 RESID 48 (L): C 174.786 174.786 175.579 -0.793 RESID 48 (L): CA 53.158 53.158 52.938 0.221 RESID 48 (L): CB 45.152 45.152 45.703 -0.551 RESID 48 (L): H 8.943 8.943 8.549 0.394 RESID 49 (Q): N 121.369 121.369 121.991 -0.622 RESID 49 (Q): HA 5.300 5.300 4.723 0.577 RESID 49 (Q): C 174.555 174.555 174.237 0.318 RESID 49 (Q): CA 53.453 53.453 53.482 -0.029 RESID 49 (Q): CB 33.725 33.725 32.993 0.731 RESID 49 (Q): H 9.206 9.206 8.989 0.217 RESID 50 (A): N 122.404 122.404 122.404 0.000 RESID 50 (A): HA 5.744 5.744 5.368 0.376 RESID 50 (A): C 176.893 176.893 176.220 0.673 RESID 50 (A): CA 50.451 50.451 51.141 -0.690 RESID 50 (A): CB 24.228 24.228 21.756 2.472 RESID 50 (A): H 9.183 9.183 8.197 0.986 RESID 51 (T): N 112.947 112.947 116.177 -3.230 RESID 51 (T): HA 4.551 4.551 4.300 0.251 RESID 51 (T): CA 59.100 59.100 61.623 -2.523 RESID 51 (T): CB 67.909 67.909 68.276 -0.367 RESID 51 (T): H 8.251 8.251 8.576 -0.325 RESID 52 (P): HA 4.528 4.528 4.446 0.082 RESID 52 (P): C 178.237 178.237 177.369 0.868 RESID 52 (P): CA 62.403 62.403 62.859 -0.457 RESID 52 (P): CB 32.651 32.651 32.555 0.096 RESID 53 (A): N 125.719 125.719 122.465 3.254 RESID 53 (A): HA 4.046 4.046 4.172 -0.126 RESID 53 (A): C 177.483 177.483 178.207 -0.724 RESID 53 (A): CA 54.810 54.810 54.073 0.737 RESID 53 (A): CB 18.059 18.059 18.716 -0.657 RESID 53 (A): H 8.977 8.977 8.442 0.535 RESID 54 (S): N 107.182 107.182 112.780 -5.598 RESID 54 (S): HA 4.243 4.243 4.397 -0.154 RESID 54 (S): C 174.749 174.749 174.992 -0.243 RESID 54 (S): CA 58.017 58.017 58.229 -0.212 RESID 54 (S): CB 62.948 62.948 63.504 -0.556 RESID 54 (S): H 7.580 7.580 8.013 -0.433 RESID 55 (S): N 117.153 117.153 118.189 -1.036 RESID 55 (S): HA 4.475 4.475 4.360 0.115 RESID 55 (S): C 174.748 174.748 174.987 -0.239 RESID 55 (S): CA 57.377 57.377 58.833 -1.456 RESID 55 (S): CB 63.926 63.926 64.024 -0.098 RESID 55 (S): H 7.638 7.638 7.614 0.024 RESID 56 (E): N 124.695 124.695 123.751 0.944 RESID 56 (E): HA 4.158 4.158 4.349 -0.191 RESID 56 (E): C 177.700 177.700 176.627 1.073 RESID 56 (E): CA 57.709 57.709 56.859 0.850 RESID 56 (E): CB 29.609 29.609 29.664 -0.055 RESID 56 (E): H 8.849 8.849 8.633 0.216 RESID 57 (K): N 119.271 119.271 118.491 0.780 RESID 57 (K): HA 4.279 4.279 4.650 -0.371 RESID 57 (K): C 175.724 175.724 175.487 0.237 RESID 57 (K): CA 55.936 55.936 54.122 1.814 RESID 57 (K): CB 33.696 33.696 34.536 -0.840 RESID 57 (K): H 8.131 8.131 7.785 0.346 RESID 58 (M): N 123.812 123.812 118.638 5.174 RESID 58 (M): HA 4.300 4.300 5.044 -0.744 RESID 58 (M): C 173.986 173.986 174.823 -0.837 RESID 58 (M): CA 55.182 55.182 54.155 1.027 RESID 58 (M): CB 35.153 35.153 33.223 1.930 RESID 58 (M): H 8.852 8.852 8.871 -0.019 RESID 59 (M): N 120.577 120.577 121.987 -1.410 RESID 59 (M): HA 5.867 5.867 5.226 0.641 RESID 59 (M): C 174.295 174.295 173.535 0.760 RESID 59 (M): CA 54.993 54.993 55.711 -0.718 RESID 59 (M): CB 39.392 39.392 38.006 1.386 RESID 59 (M): H 8.398 8.398 8.585 -0.187 RESID 60 (L): N 118.074 118.074 122.145 -4.071 RESID 60 (L): HA 5.605 5.605 5.279 0.326 RESID 60 (L): C 175.431 175.431 175.538 -0.107 RESID 60 (L): CA 53.228 53.228 53.612 -0.384 RESID 60 (L): CB 47.564 47.564 45.903 1.661 RESID 60 (L): H 9.111 9.111 8.916 0.195 RESID 61 (R): N 121.153 121.153 121.630 -0.477 RESID 61 (R): HA 5.424 5.424 4.714 0.710 RESID 61 (R): C 173.401 173.401 174.216 -0.815 RESID 61 (R): CA 54.871 54.871 55.595 -0.724 RESID 61 (R): CB 35.008 35.008 33.439 1.569 RESID 61 (R): H 9.304 9.304 8.888 0.416 RESID 62 (L): N 126.808 126.808 129.130 -2.322 RESID 62 (L): HA 5.084 5.084 4.777 0.307 RESID 62 (L): C 175.411 175.411 175.759 -0.348 RESID 62 (L): CA 54.627 54.627 54.412 0.215 RESID 62 (L): CB 43.161 43.161 43.948 -0.787 RESID 62 (L): H 9.276 9.276 9.133 0.143 RESID 63 (I): N 123.262 123.262 125.546 -2.284 RESID 63 (I): HA 4.629 4.629 4.271 0.358 RESID 63 (I): C 176.350 176.350 175.375 0.975 RESID 63 (I): CA 59.694 59.694 58.762 0.932 RESID 63 (I): CB 38.320 38.320 36.157 2.163 RESID 63 (I): H 8.953 8.953 9.274 -0.321 RESID 64 (G): N 115.430 115.430 115.792 -0.362 RESID 64 (G): C 172.416 172.416 173.557 -1.141 RESID 64 (G): CA 45.534 45.534 44.325 1.209 RESID 64 (G): H 9.350 9.350 8.489 0.861 RESID 65 (K): N 119.208 119.208 124.818 -5.610 RESID 65 (K): HA 4.295 4.295 4.059 0.236 RESID 65 (K): C 177.456 177.456 176.876 0.580 RESID 65 (K): CA 56.530 56.530 57.706 -1.175 RESID 65 (K): CB 34.380 34.380 32.844 1.536 RESID 65 (K): H 8.333 8.333 8.416 -0.083 RESID 66 (V): N 122.256 122.256 123.651 -1.395 RESID 66 (V): HA 4.058 4.058 4.285 -0.227 RESID 66 (V): C 175.216 175.216 175.899 -0.683 RESID 66 (V): CA 62.123 62.123 61.008 1.115 RESID 66 (V): CB 33.178 33.178 33.434 -0.256 RESID 66 (V): H 8.641 8.641 8.105 0.536 RESID 67 (D): N 125.523 125.523 127.095 -1.572 RESID 67 (D): HA 4.702 4.702 4.601 0.101 RESID 67 (D): C 176.603 176.603 176.150 0.453 RESID 67 (D): CA 53.140 53.140 54.303 -1.163 RESID 67 (D): CB 40.986 40.986 41.013 -0.027 RESID 67 (D): H 8.449 8.449 8.693 -0.244 RESID 68 (E): N 124.359 124.359 124.173 0.186 RESID 68 (E): HA 4.090 4.090 4.138 -0.048 RESID 68 (E): C 177.363 177.363 178.694 -1.331 RESID 68 (E): CA 57.723 57.723 58.472 -0.749 RESID 68 (E): CB 29.524 29.524 29.679 -0.155 RESID 68 (E): H 8.744 8.744 8.398 0.346 RESID 69 (S): N 115.431 115.431 115.949 -0.518 RESID 69 (S): HA 4.323 4.323 4.335 -0.012 RESID 69 (S): C 175.174 175.174 175.663 -0.489 RESID 69 (S): CA 60.092 60.092 60.824 -0.732 RESID 69 (S): CB 63.269 63.269 63.309 -0.040 RESID 69 (S): H 8.489 8.489 7.911 0.578 RESID 70 (K): N 121.620 121.620 121.091 0.529 RESID 70 (K): HA 4.402 4.402 4.490 -0.088 RESID 70 (K): C 176.113 176.113 174.980 1.133 RESID 70 (K): CA 55.327 55.327 54.855 0.471 RESID 70 (K): CB 32.469 32.469 31.651 0.818 RESID 70 (K): H 7.674 7.674 8.274 -0.600 RESID 71 (K): N 120.790 120.790 118.432 2.358 RESID 71 (K): HA 4.401 4.401 4.170 0.231 RESID 71 (K): C 176.082 176.082 176.921 -0.839 RESID 71 (K): CA 56.618 56.618 56.663 -0.045 RESID 71 (K): CB 33.219 33.219 32.949 0.270 RESID 71 (K): H 7.706 7.706 7.208 0.498 RESID 72 (R): N 121.972 121.972 126.011 -4.039 RESID 72 (R): HA 4.585 4.585 4.403 0.182 RESID 72 (R): C 175.131 175.131 174.882 0.249 RESID 72 (R): CA 54.971 54.971 56.588 -1.617 RESID 72 (R): CB 32.338 32.338 31.411 0.927 RESID 72 (R): H 8.414 8.414 8.681 -0.267 RESID 73 (K): N 121.176 121.176 120.665 0.511 RESID 73 (K): HA 4.915 4.915 4.506 0.409 RESID 73 (K): C 176.935 176.935 175.048 1.887 RESID 73 (K): CA 55.273 55.273 54.811 0.462 RESID 73 (K): CB 34.561 34.561 34.491 0.070 RESID 73 (K): H 8.386 8.386 8.239 0.147 RESID 74 (D): N 122.023 122.023 119.382 2.641 RESID 74 (D): HA 4.642 4.642 4.631 0.011 RESID 74 (D): C 177.387 177.387 177.779 -0.392 RESID 74 (D): CA 52.817 52.817 53.731 -0.914 RESID 74 (D): CB 40.969 40.969 42.335 -1.366 RESID 74 (D): H 8.575 8.575 8.455 0.120 RESID 75 (N): N 116.185 116.185 116.775 -0.590 RESID 75 (N): HA 4.527 4.527 4.593 -0.066 RESID 75 (N): C 175.911 175.911 175.795 0.116 RESID 75 (N): CA 54.797 54.797 55.227 -0.430 RESID 75 (N): CB 38.208 38.208 38.274 -0.066 RESID 75 (N): H 8.419 8.419 8.676 -0.257 RESID 76 (E): N 118.907 118.907 118.925 -0.018 RESID 76 (E): HA 4.378 4.378 4.339 0.039 RESID 76 (E): C 176.475 176.475 176.738 -0.263 RESID 76 (E): CA 56.177 56.177 54.926 1.251 RESID 76 (E): CB 30.076 30.076 28.997 1.079 RESID 76 (E): H 8.154 8.154 7.869 0.285 RESID 77 (G): N 108.004 108.004 108.245 -0.241 RESID 77 (G): C 174.155 174.155 173.975 0.180 RESID 77 (G): CA 45.230 45.230 45.529 -0.299 RESID 77 (G): H 8.094 8.094 7.935 0.159 RESID 78 (N): N 119.879 119.879 117.532 2.347 RESID 78 (N): HA 4.723 4.723 4.596 0.127 RESID 78 (N): C 174.939 174.939 174.229 0.710 RESID 78 (N): CA 52.930 52.930 54.097 -1.167 RESID 78 (N): CB 39.047 39.047 39.561 -0.514 RESID 78 (N): H 8.560 8.560 8.127 0.433 RESID 79 (E): N 121.609 121.609 117.372 4.237 RESID 79 (E): HA 4.475 4.475 4.640 -0.165 RESID 79 (E): C 176.208 176.208 174.557 1.651 RESID 79 (E): CA 56.618 56.618 55.428 1.190 RESID 79 (E): CB 30.573 30.573 32.289 -1.716 RESID 79 (E): H 8.679 8.679 7.819 0.860 RESID 80 (V): N 123.870 123.870 121.181 2.689 RESID 80 (V): HA 4.252 4.252 4.424 -0.172 RESID 80 (V): C 175.435 175.435 174.041 1.394 RESID 80 (V): CA 61.361 61.361 61.211 0.150 RESID 80 (V): CB 33.633 33.633 35.430 -1.797 RESID 80 (V): H 8.580 8.580 8.915 -0.335 RESID 81 (V): N 126.420 126.420 123.670 2.750 RESID 81 (V): HA 4.418 4.418 4.576 -0.158 RESID 81 (V): CA 59.626 59.626 58.315 1.311 RESID 81 (V): CB 33.062 33.062 33.192 -0.130 RESID 81 (V): H 8.402 8.402 8.365 0.037 RESID 82 (P): HA 4.417 4.417 4.399 0.018 RESID 82 (P): C 175.972 175.972 175.086 0.886 RESID 82 (P): CA 62.565 62.565 63.217 -0.652 RESID 82 (P): CB 32.251 32.251 32.191 0.060 RESID 83 (K): N 121.636 121.636 124.974 -3.338 RESID 83 (K): HA 4.536 4.536 4.410 0.126 RESID 83 (K): CA 53.798 53.798 54.384 -0.586 RESID 83 (K): CB 32.409 32.409 32.776 -0.367 RESID 83 (K): H 8.294 8.294 8.226 0.068 RESID 84 (P): HA 4.284 4.284 4.331 -0.047 RESID 84 (P): C 176.764 176.764 175.802 0.962 RESID 84 (P): CA 62.493 62.493 63.198 -0.705 RESID 84 (P): CB 32.655 32.655 32.097 0.558 RESID 85 (Q): N 121.416 121.416 121.383 0.033 RESID 85 (Q): HA 4.132 4.132 4.164 -0.032 RESID 85 (Q): C 174.852 174.852 175.623 -0.771 RESID 85 (Q): CA 56.060 56.060 56.205 -0.145 RESID 85 (Q): CB 29.855 29.855 28.017 1.838 RESID 85 (Q): H 8.452 8.452 8.527 -0.075 RESID 86 (R): N 120.936 120.936 124.181 -3.245 RESID 86 (R): HA 5.172 5.172 4.892 0.280 RESID 86 (R): C 174.992 174.992 175.519 -0.527 RESID 86 (R): CA 54.402 54.402 54.467 -0.065 RESID 86 (R): CB 33.429 33.429 33.305 0.124 RESID 86 (R): H 8.250 8.250 8.369 -0.119 RESID 87 (H): N 120.565 120.565 121.115 -0.550 RESID 87 (H): HA 4.709 4.709 4.769 -0.060 RESID 87 (H): C 173.682 173.682 173.184 0.498 RESID 87 (H): CA 54.309 54.309 54.759 -0.450 RESID 87 (H): CB 33.219 33.219 30.930 2.289 RESID 87 (H): H 8.640 8.640 8.979 -0.339 RESID 88 (M): N 126.604 126.604 124.378 2.226 RESID 88 (M): HA 5.314 5.314 4.536 0.778 RESID 88 (M): C 173.456 173.456 173.781 -0.325 RESID 88 (M): CA 54.846 54.846 54.181 0.665 RESID 88 (M): CB 35.530 35.530 34.606 0.924 RESID 88 (M): H 8.732 8.732 8.660 0.072 RESID 89 (F): N 122.330 122.330 123.976 -1.646 RESID 89 (F): HA 5.204 5.204 5.474 -0.270 RESID 89 (F): C 174.358 174.358 175.246 -0.888 RESID 89 (F): CA 56.393 56.393 55.361 1.032 RESID 89 (F): CB 44.121 44.121 41.565 2.556 RESID 89 (F): H 9.010 9.010 8.346 0.664 RESID 90 (S): N 116.015 116.015 116.774 -0.759 RESID 90 (S): HA 5.688 5.688 4.989 0.699 RESID 90 (S): C 173.008 173.008 173.429 -0.421 RESID 90 (S): CA 56.662 56.662 57.967 -1.305 RESID 90 (S): CB 64.633 64.633 64.049 0.585 RESID 90 (S): H 8.668 8.668 9.137 -0.469 RESID 91 (F): N 120.694 120.694 123.584 -2.890 RESID 91 (F): HA 4.891 4.891 4.840 0.051 RESID 91 (F): C 174.404 174.404 175.663 -1.259 RESID 91 (F): CA 57.407 57.407 57.378 0.029 RESID 91 (F): CB 43.362 43.362 41.129 2.233 RESID 91 (F): H 9.034 9.034 8.960 0.074 RESID 92 (N): N 115.828 115.828 118.111 -2.283 RESID 92 (N): HA 5.091 5.091 4.798 0.293 RESID 92 (N): C 174.806 174.806 174.087 0.719 RESID 92 (N): CA 52.209 52.209 53.720 -1.511 RESID 92 (N): CB 39.968 39.968 39.792 0.176 RESID 92 (N): H 9.124 9.124 9.002 0.122 RESID 93 (N): N 118.291 118.291 117.262 1.029 RESID 93 (N): HA 4.896 4.896 4.876 0.020 RESID 93 (N): C 174.500 174.500 175.338 -0.838 RESID 93 (N): CA 52.983 52.983 51.928 1.056 RESID 93 (N): CB 41.935 41.935 40.172 1.764 RESID 93 (N): H 7.272 7.272 7.725 -0.453 RESID 94 (R): N 128.964 128.964 127.080 1.884 RESID 94 (R): HA 3.862 3.862 4.062 -0.201 RESID 94 (R): C 176.714 176.714 177.728 -1.014 RESID 94 (R): CA 59.161 59.161 58.527 0.634 RESID 94 (R): CB 30.096 30.096 29.955 0.141 RESID 94 (R): H 9.319 9.319 9.019 0.300 RESID 95 (T): N 115.620 115.620 117.082 -1.462 RESID 95 (T): HA 4.022 4.022 4.130 -0.108 RESID 95 (T): C 176.610 176.610 176.523 0.087 RESID 95 (T): CA 66.333 66.333 66.662 -0.329 RESID 95 (T): CB 68.284 68.284 68.352 -0.068 RESID 95 (T): H 7.997 7.997 8.527 -0.530 RESID 96 (V): N 121.797 121.797 122.342 -0.545 RESID 96 (V): HA 3.769 3.769 3.644 0.125 RESID 96 (V): C 177.458 177.458 178.582 -1.124 RESID 96 (V): CA 66.023 66.023 66.439 -0.416 RESID 96 (V): CB 32.228 32.228 31.675 0.553 RESID 96 (V): H 7.590 7.590 8.249 -0.659 RESID 97 (M): N 117.351 117.351 116.718 0.633 RESID 97 (M): HA 2.326 2.326 3.685 -1.359 RESID 97 (M): C 177.129 177.129 177.223 -0.094 RESID 97 (M): CA 59.601 59.601 58.883 0.718 RESID 97 (M): CB 32.599 32.599 31.591 1.008 RESID 97 (M): H 7.324 7.324 8.203 -0.879 RESID 98 (D): N 118.005 118.005 119.637 -1.632 RESID 98 (D): HA 4.307 4.307 4.316 -0.009 RESID 98 (D): C 178.760 178.760 178.149 0.611 RESID 98 (D): CA 57.695 57.695 57.378 0.317 RESID 98 (D): CB 39.793 39.793 40.892 -1.099 RESID 98 (D): H 8.703 8.703 7.657 1.046 RESID 99 (N): N 120.289 120.289 118.806 1.483 RESID 99 (N): HA 4.475 4.475 4.548 -0.073 RESID 99 (N): C 178.049 178.049 177.630 0.419 RESID 99 (N): CA 56.120 56.120 55.751 0.369 RESID 99 (N): CB 38.484 38.484 38.571 -0.087 RESID 99 (N): H 8.102 8.102 7.986 0.116 RESID 100 (I): N 121.008 121.008 121.615 -0.607 RESID 100 (I): HA 3.632 3.632 3.698 -0.066 RESID 100 (I): C 177.363 177.363 177.587 -0.224 RESID 100 (I): CA 62.735 62.735 64.297 -1.562 RESID 100 (I): CB 35.716 35.716 36.606 -0.890 RESID 100 (I): H 8.029 8.029 8.837 -0.808 RESID 101 (K): N 120.688 120.688 120.706 -0.018 RESID 101 (K): HA 3.660 3.660 3.932 -0.272 RESID 101 (K): C 177.135 177.135 178.641 -1.506 RESID 101 (K): CA 60.407 60.407 59.688 0.719 RESID 101 (K): CB 32.896 32.896 32.322 0.574 RESID 101 (K): H 8.905 8.905 8.150 0.755 RESID 102 (M): N 116.315 116.315 115.431 0.884 RESID 102 (M): HA 4.217 4.217 4.304 -0.087 RESID 102 (M): C 178.914 178.914 178.460 0.454 RESID 102 (M): CA 58.524 58.524 57.943 0.581 RESID 102 (M): CB 32.514 32.514 31.425 1.089 RESID 102 (M): H 8.051 8.051 7.760 0.291 RESID 103 (T): N 118.115 118.115 118.489 -0.374 RESID 103 (T): HA 4.072 4.072 3.790 0.282 RESID 103 (T): C 176.381 176.381 176.338 0.043 RESID 103 (T): CA 66.307 66.307 66.857 -0.550 RESID 103 (T): CB 67.872 67.872 68.671 -0.799 RESID 103 (T): H 7.707 7.707 7.591 0.116 RESID 104 (L): N 119.344 119.344 121.608 -2.264 RESID 104 (L): HA 3.867 3.867 3.901 -0.034 RESID 104 (L): C 178.001 178.001 178.787 -0.786 RESID 104 (L): CA 58.007 58.007 58.545 -0.539 RESID 104 (L): CB 42.747 42.747 41.588 1.159 RESID 104 (L): H 8.535 8.535 7.943 0.592 RESID 105 (Q): N 118.941 118.941 117.073 1.868 RESID 105 (Q): HA 3.921 3.921 3.884 0.037 RESID 105 (Q): C 178.769 178.769 178.749 0.020 RESID 105 (Q): CA 59.332 59.332 59.168 0.164 RESID 105 (Q): CB 28.215 28.215 28.125 0.090 RESID 105 (Q): H 8.671 8.671 8.256 0.415 RESID 106 (Q): N 118.101 118.101 118.633 -0.532 RESID 106 (Q): HA 4.001 4.001 4.082 -0.081 RESID 106 (Q): C 178.531 178.531 178.731 -0.200 RESID 106 (Q): CA 58.720 58.720 58.673 0.047 RESID 106 (Q): CB 28.497 28.497 28.473 0.024 RESID 106 (Q): H 7.584 7.584 7.740 -0.156 RESID 107 (I): N 120.124 120.124 120.005 0.119 RESID 107 (I): HA 3.468 3.468 3.765 -0.297 RESID 107 (I): C 177.495 177.495 178.394 -0.899 RESID 107 (I): CA 65.381 65.381 65.106 0.275 RESID 107 (I): CB 39.171 39.171 37.915 1.256 RESID 107 (I): H 7.810 7.810 7.762 0.048 RESID 108 (I): N 117.537 117.537 121.317 -3.780 RESID 108 (I): HA 3.779 3.779 3.746 0.033 RESID 108 (I): C 179.098 179.098 178.607 0.491 RESID 108 (I): CA 65.498 65.498 65.718 -0.220 RESID 108 (I): CB 38.179 38.179 37.510 0.669 RESID 108 (I): H 8.760 8.760 8.327 0.433 RESID 109 (S): N 114.087 114.087 115.330 -1.243 RESID 109 (S): HA 4.195 4.195 4.055 0.140 RESID 109 (S): C 176.243 176.243 176.682 -0.439 RESID 109 (S): CA 61.703 61.703 61.818 -0.115 RESID 109 (S): CB 62.813 62.813 62.793 0.020 RESID 109 (S): H 7.846 7.846 8.149 -0.303 RESID 110 (R): N 121.134 121.134 121.343 -0.209 RESID 110 (R): HA 4.134 4.134 4.059 0.075 RESID 110 (R): C 178.622 178.622 178.573 0.049 RESID 110 (R): CA 58.494 58.494 59.103 -0.609 RESID 110 (R): CB 29.869 29.869 30.334 -0.465 RESID 110 (R): H 7.529 7.529 7.515 0.014 RESID 111 (Y): N 117.237 117.237 117.533 -0.296 RESID 111 (Y): HA 4.750 4.750 4.401 0.349 RESID 111 (Y): C 177.148 177.148 176.409 0.739 RESID 111 (Y): CA 57.885 57.885 60.805 -2.920 RESID 111 (Y): CB 37.510 37.510 38.687 -1.177 RESID 111 (Y): H 7.495 7.495 8.074 -0.579 RESID 112 (K): N 120.835 120.835 117.295 3.540 RESID 112 (K): HA 4.324 4.324 4.175 0.149 RESID 112 (K): C 177.413 177.413 178.804 -1.391 RESID 112 (K): CA 57.658 57.658 58.605 -0.947 RESID 112 (K): CB 32.803 32.803 32.557 0.246 RESID 112 (K): H 7.779 7.779 8.083 -0.304 RESID 113 (D): N 120.460 120.460 120.866 -0.406 RESID 113 (D): HA 4.628 4.628 4.518 0.110 RESID 113 (D): C 176.557 176.557 176.303 0.254 RESID 113 (D): CA 54.538 54.538 56.126 -1.588 RESID 113 (D): CB 41.120 41.120 41.140 -0.020 RESID 113 (D): H 8.220 8.220 8.039 0.181 RESID 114 (A): N 123.641 123.641 120.097 3.544 RESID 114 (A): HA 4.340 4.340 4.561 -0.221 RESID 114 (A): C 177.969 177.969 176.305 1.664 RESID 114 (A): CA 52.968 52.968 51.316 1.652 RESID 114 (A): CB 19.190 19.190 19.187 0.003 RESID 114 (A): H 8.021 8.021 7.718 0.303 N HA C CA CB H RESID 3 (H): ----- 0.592 0.577 -2.335 1.561 ----- RESID 4 (S): 2.539 0.160 0.666 -0.427 -0.925 0.162 RESID 5 (G): -0.196 ----- -1.200 -0.190 ----- -0.400 RESID 6 (A): 1.907 0.450 1.072 0.486 -0.457 0.154 RESID 7 (A): -3.873 -0.146 0.864 1.265 2.013 0.146 RESID 8 (I): 4.268 -0.131 0.507 -0.958 0.432 0.413 RESID 9 (F): 0.519 -0.428 -0.614 0.116 -1.802 -0.434 RESID 10 (E): -0.588 -0.441 -0.181 -0.055 -0.636 -0.123 RESID 11 (K): -5.769 -0.532 0.553 1.354 -0.793 -0.332 RESID 12 (V): 3.859 0.023 0.583 1.905 -0.067 0.827 RESID 13 (S): -1.668 0.024 0.747 0.997 0.373 0.002 RESID 14 (G): -2.589 ----- 0.453 2.287 ----- -0.901 RESID 15 (I): 4.379 0.488 1.394 0.551 -0.019 0.344 RESID 16 (I): 3.953 0.430 -0.625 0.363 -0.091 0.632 RESID 17 (A): -3.327 -0.009 -0.366 1.086 0.839 0.287 RESID 18 (I): -3.773 0.267 -1.135 -0.423 1.149 0.108 RESID 19 (N): 0.894 0.023 0.477 -0.322 -1.900 0.209 RESID 20 (E): -3.847 0.103 1.356 -0.399 1.104 0.144 RESID 21 (D): -1.127 -0.020 -0.118 1.758 -1.259 0.312 RESID 22 (V): -7.594 0.002 -2.614 -1.924 0.702 -0.735 RESID 23 (S): -4.228 0.213 ----- -3.342 2.795 -0.274 RESID 24 (P): ----- 0.514 -1.935 -0.391 3.223 ----- RESID 25 (A): -6.686 0.495 -1.164 -0.909 1.035 -0.190 RESID 26 (E): -6.714 -0.383 -0.601 -0.279 0.215 -0.275 RESID 27 (L): -0.667 0.038 -0.513 0.425 0.687 -0.202 RESID 28 (T): -0.447 0.430 -0.631 -1.112 1.802 0.551 RESID 29 (W): -2.342 0.408 -0.444 -0.654 1.172 -0.111 RESID 30 (R): -2.905 -0.090 -0.303 -0.257 0.062 -1.261 RESID 31 (S): -5.460 0.774 0.760 -1.077 1.029 -0.875 RESID 32 (T): -0.229 -0.012 0.250 0.001 -0.169 0.305 RESID 33 (D): -1.064 0.126 -0.021 0.107 -0.215 -0.048 RESID 34 (G): 1.993 ----- -0.278 0.129 ----- 0.335 RESID 35 (D): -1.524 -0.181 -0.752 0.448 -0.510 0.023 RESID 36 (K): -1.074 0.275 -0.621 -0.908 2.277 -0.194 RESID 37 (V): -4.033 -0.046 -0.051 -0.718 1.891 -0.067 RESID 38 (H): -2.038 0.022 -0.354 1.084 0.375 -0.057 RESID 39 (T): 1.612 0.047 -0.515 -0.292 0.611 -0.002 RESID 40 (V): 0.284 -0.226 0.285 -0.430 -0.173 0.196 RESID 41 (V): 1.077 -0.148 2.570 1.800 0.369 0.119 RESID 42 (L): -0.181 -0.057 -2.364 0.245 0.311 0.535 RESID 43 (S): -1.960 -0.123 -0.023 -0.650 -1.571 -1.100 RESID 44 (T): -3.566 0.293 -1.441 -0.955 1.282 0.125 RESID 45 (I): -1.281 0.005 -1.334 -2.556 -0.818 -0.324 RESID 46 (D): -1.055 0.167 -0.469 -1.587 1.986 0.279 RESID 47 (K): -4.975 0.128 -1.134 -0.227 1.534 -0.161 RESID 48 (L): -0.247 -0.189 -0.793 0.221 -0.551 0.394 RESID 49 (Q): -0.622 0.577 0.318 -0.029 0.731 0.217 RESID 50 (A): 0.000 0.376 0.673 -0.690 2.472 0.986 RESID 51 (T): -3.230 0.251 ----- -2.523 -0.367 -0.325 RESID 52 (P): ----- 0.082 0.868 -0.457 0.096 ----- RESID 53 (A): 3.254 -0.126 -0.724 0.737 -0.657 0.535 RESID 54 (S): -5.598 -0.154 -0.243 -0.212 -0.556 -0.433 RESID 55 (S): -1.036 0.115 -0.239 -1.456 -0.098 0.024 RESID 56 (E): 0.944 -0.191 1.073 0.850 -0.055 0.216 RESID 57 (K): 0.780 -0.371 0.237 1.814 -0.840 0.346 RESID 58 (M): 5.174 -0.744 -0.837 1.027 1.930 -0.019 RESID 59 (M): -1.410 0.641 0.760 -0.718 1.386 -0.187 RESID 60 (L): -4.071 0.326 -0.107 -0.384 1.661 0.195 RESID 61 (R): -0.477 0.710 -0.815 -0.724 1.569 0.416 RESID 62 (L): -2.322 0.307 -0.348 0.215 -0.787 0.143 RESID 63 (I): -2.284 0.358 0.975 0.932 2.163 -0.321 RESID 64 (G): -0.362 ----- -1.141 1.209 ----- 0.861 RESID 65 (K): -5.610 0.236 0.580 -1.175 1.536 -0.083 RESID 66 (V): -1.395 -0.227 -0.683 1.115 -0.256 0.536 RESID 67 (D): -1.572 0.101 0.453 -1.163 -0.027 -0.244 RESID 68 (E): 0.186 -0.048 -1.331 -0.749 -0.155 0.346 RESID 69 (S): -0.518 -0.012 -0.489 -0.732 -0.040 0.578 RESID 70 (K): 0.529 -0.088 1.133 0.471 0.818 -0.600 RESID 71 (K): 2.358 0.231 -0.839 -0.045 0.270 0.498 RESID 72 (R): -4.039 0.182 0.249 -1.617 0.927 -0.267 RESID 73 (K): 0.511 0.409 1.887 0.462 0.070 0.147 RESID 74 (D): 2.641 0.011 -0.392 -0.914 -1.366 0.120 RESID 75 (N): -0.590 -0.066 0.116 -0.430 -0.066 -0.257 RESID 76 (E): -0.018 0.039 -0.263 1.251 1.079 0.285 RESID 77 (G): -0.241 ----- 0.180 -0.299 ----- 0.159 RESID 78 (N): 2.347 0.127 0.710 -1.167 -0.514 0.433 RESID 79 (E): 4.237 -0.165 1.651 1.190 -1.716 0.860 RESID 80 (V): 2.689 -0.172 1.394 0.150 -1.797 -0.335 RESID 81 (V): 2.750 -0.158 ----- 1.311 -0.130 0.037 RESID 82 (P): ----- 0.018 0.886 -0.652 0.060 ----- RESID 83 (K): -3.338 0.126 ----- -0.586 -0.367 0.068 RESID 84 (P): ----- -0.047 0.962 -0.705 0.558 ----- RESID 85 (Q): 0.033 -0.032 -0.771 -0.145 1.838 -0.075 RESID 86 (R): -3.245 0.280 -0.527 -0.065 0.124 -0.119 RESID 87 (H): -0.550 -0.060 0.498 -0.450 2.289 -0.339 RESID 88 (M): 2.226 0.778 -0.325 0.665 0.924 0.072 RESID 89 (F): -1.646 -0.270 -0.888 1.032 2.556 0.664 RESID 90 (S): -0.759 0.699 -0.421 -1.305 0.585 -0.469 RESID 91 (F): -2.890 0.051 -1.259 0.029 2.233 0.074 RESID 92 (N): -2.283 0.293 0.719 -1.511 0.176 0.122 RESID 93 (N): 1.029 0.020 -0.838 1.056 1.764 -0.453 RESID 94 (R): 1.884 -0.201 -1.014 0.634 0.141 0.300 RESID 95 (T): -1.462 -0.108 0.087 -0.329 -0.068 -0.530 RESID 96 (V): -0.545 0.125 -1.124 -0.416 0.553 -0.659 RESID 97 (M): 0.633 -1.359 -0.094 0.718 1.008 -0.879 RESID 98 (D): -1.632 -0.009 0.611 0.317 -1.099 1.046 RESID 99 (N): 1.483 -0.073 0.419 0.369 -0.087 0.116 RESID 100 (I): -0.607 -0.066 -0.224 -1.562 -0.890 -0.808 RESID 101 (K): -0.018 -0.272 -1.506 0.719 0.574 0.755 RESID 102 (M): 0.884 -0.087 0.454 0.581 1.089 0.291 RESID 103 (T): -0.374 0.282 0.043 -0.550 -0.799 0.116 RESID 104 (L): -2.264 -0.034 -0.786 -0.539 1.159 0.592 RESID 105 (Q): 1.868 0.037 0.020 0.164 0.090 0.415 RESID 106 (Q): -0.532 -0.081 -0.200 0.047 0.024 -0.156 RESID 107 (I): 0.119 -0.297 -0.899 0.275 1.256 0.048 RESID 108 (I): -3.780 0.033 0.491 -0.220 0.669 0.433 RESID 109 (S): -1.243 0.140 -0.439 -0.115 0.020 -0.303 RESID 110 (R): -0.209 0.075 0.049 -0.609 -0.465 0.014 RESID 111 (Y): -0.296 0.349 0.739 -2.920 -1.177 -0.579 RESID 112 (K): 3.540 0.149 -1.391 -0.947 0.246 -0.304 RESID 113 (D): -0.406 0.110 0.254 -1.588 -0.020 0.181 RESID 114 (A): 3.544 -0.221 1.664 1.652 0.003 0.303 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 108 Average Difference: 0.736 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 118 Average Difference: -0.056 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 108 Average Difference: 0.088 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 113 Average Difference: 0.143 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 108 Average Difference: -0.373 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 108 Average Difference: -0.032 +/- 0.438 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 115.539 -2.319 RESID 2 (S): HA 4.409 4.409 4.491 -0.082 RESID 2 (S): CA 58.565 58.565 59.151 -0.586 RESID 2 (S): CB 63.414 63.414 63.502 -0.088 RESID 2 (S): H 8.081 8.081 8.122 -0.041 RESID 3 (H): HA 4.681 4.681 4.743 -0.062 RESID 3 (H): C 173.780 173.780 174.154 -0.374 RESID 3 (H): CA 56.289 56.289 55.966 0.323 RESID 3 (H): CB 31.190 31.190 29.151 2.038 RESID 4 (S): N 113.484 113.484 112.554 0.930 RESID 4 (S): HA 5.505 5.505 5.269 0.236 RESID 4 (S): C 173.501 173.501 172.934 0.567 RESID 4 (S): CA 56.954 56.954 57.769 -0.815 RESID 4 (S): CB 65.891 65.891 66.844 -0.953 RESID 4 (S): H 7.847 7.847 7.652 0.195 RESID 5 (G): N 106.967 106.967 107.037 -0.070 RESID 5 (G): C 170.858 170.858 171.742 -0.884 RESID 5 (G): CA 45.450 45.450 45.584 -0.134 RESID 5 (G): H 8.372 8.372 8.688 -0.316 RESID 6 (A): N 125.195 125.195 123.275 1.920 RESID 6 (A): HA 4.959 4.959 4.510 0.449 RESID 6 (A): C 176.769 176.769 175.792 0.977 RESID 6 (A): CA 52.665 52.665 52.146 0.519 RESID 6 (A): CB 19.395 19.395 19.815 -0.420 RESID 6 (A): H 8.655 8.655 8.516 0.139 RESID 7 (A): N 119.996 119.996 124.111 -4.115 RESID 7 (A): HA 4.657 4.657 4.788 -0.131 RESID 7 (A): C 176.641 176.641 175.755 0.886 RESID 7 (A): CA 51.664 51.664 50.450 1.214 RESID 7 (A): CB 24.062 24.062 22.189 1.873 RESID 7 (A): H 8.394 8.394 8.316 0.078 RESID 8 (I): N 125.532 125.532 120.896 4.636 RESID 8 (I): HA 4.983 4.983 5.201 -0.218 RESID 8 (I): C 175.220 175.220 174.541 0.679 RESID 8 (I): CA 59.884 59.884 60.444 -0.560 RESID 8 (I): CB 39.627 39.627 39.990 -0.364 RESID 8 (I): H 9.386 9.386 8.954 0.432 RESID 9 (F): N 128.767 128.767 127.865 0.902 RESID 9 (F): HA 4.300 4.300 4.642 -0.342 RESID 9 (F): C 173.883 173.883 174.360 -0.477 RESID 9 (F): CA 56.269 56.269 56.422 -0.153 RESID 9 (F): CB 39.568 39.568 41.039 -1.471 RESID 9 (F): H 8.459 8.459 8.903 -0.444 RESID 10 (E): N 126.457 126.457 127.459 -1.002 RESID 10 (E): HA 3.189 3.189 3.648 -0.459 RESID 10 (E): C 175.160 175.160 175.395 -0.235 RESID 10 (E): CA 56.736 56.736 56.737 -0.001 RESID 10 (E): CB 26.787 26.787 27.434 -0.647 RESID 10 (E): H 8.781 8.781 8.656 0.125 RESID 11 (K): N 105.522 105.522 111.505 -5.983 RESID 11 (K): HA 3.392 3.392 3.903 -0.511 RESID 11 (K): C 175.487 175.487 175.290 0.197 RESID 11 (K): CA 58.485 58.485 56.971 1.514 RESID 11 (K): CB 30.123 30.123 30.432 -0.309 RESID 11 (K): H 7.943 7.943 8.324 -0.381 RESID 12 (V): N 123.689 123.689 119.816 3.873 RESID 12 (V): HA 4.410 4.410 4.416 -0.006 RESID 12 (V): C 175.056 175.056 174.548 0.508 RESID 12 (V): CA 61.731 61.731 60.025 1.706 RESID 12 (V): CB 34.285 34.285 34.233 0.052 RESID 12 (V): H 7.928 7.928 7.221 0.707 RESID 13 (S): N 121.836 121.836 123.171 -1.335 RESID 13 (S): HA 4.622 4.622 4.629 -0.007 RESID 13 (S): C 175.300 175.300 174.594 0.706 RESID 13 (S): CA 59.802 59.802 58.829 0.973 RESID 13 (S): CB 63.802 63.802 63.386 0.416 RESID 13 (S): H 8.876 8.876 8.843 0.033 RESID 14 (G): N 113.163 113.163 115.789 -2.626 RESID 14 (G): C 172.710 172.710 172.399 0.311 RESID 14 (G): CA 46.539 46.539 44.124 2.414 RESID 14 (G): H 8.293 8.293 9.170 -0.877 RESID 15 (I): N 123.187 123.187 118.955 4.232 RESID 15 (I): HA 4.816 4.816 4.404 0.412 RESID 15 (I): C 175.337 175.337 174.090 1.247 RESID 15 (I): CA 59.289 59.289 58.887 0.402 RESID 15 (I): CB 41.576 41.576 41.639 -0.063 RESID 15 (I): H 8.312 8.312 8.167 0.145 RESID 16 (I): N 127.686 127.686 123.855 3.831 RESID 16 (I): HA 4.984 4.984 4.655 0.329 RESID 16 (I): C 173.174 173.174 173.785 -0.611 RESID 16 (I): CA 59.710 59.710 59.373 0.337 RESID 16 (I): CB 41.731 41.731 41.889 -0.158 RESID 16 (I): H 9.437 9.437 8.895 0.542 RESID 17 (A): N 127.685 127.685 130.931 -3.246 RESID 17 (A): HA 5.085 5.085 5.062 0.023 RESID 17 (A): C 176.150 176.150 176.544 -0.394 RESID 17 (A): CA 51.438 51.438 50.461 0.977 RESID 17 (A): CB 22.193 22.193 21.467 0.726 RESID 17 (A): H 8.967 8.967 8.640 0.327 RESID 18 (I): N 122.208 122.208 126.159 -3.951 RESID 18 (I): HA 4.605 4.605 4.291 0.314 RESID 18 (I): C 174.221 174.221 175.183 -0.962 RESID 18 (I): CA 60.623 60.623 60.972 -0.349 RESID 18 (I): CB 39.112 39.112 37.424 1.688 RESID 18 (I): H 8.671 8.671 8.410 0.261 RESID 19 (N): N 127.465 127.465 126.518 0.947 RESID 19 (N): HA 5.056 5.056 4.984 0.072 RESID 19 (N): C 174.699 174.699 174.320 0.379 RESID 19 (N): CA 51.628 51.628 52.055 -0.427 RESID 19 (N): CB 39.483 39.483 41.341 -1.858 RESID 19 (N): H 9.368 9.368 8.810 0.558 RESID 20 (E): N 121.531 121.531 124.922 -3.391 RESID 20 (E): HA 4.679 4.679 4.548 0.131 RESID 20 (E): C 176.086 176.086 174.747 1.339 RESID 20 (E): CA 55.821 55.821 56.206 -0.385 RESID 20 (E): CB 30.862 30.862 29.888 0.974 RESID 20 (E): H 9.037 9.037 8.903 0.134 RESID 21 (D): N 121.027 121.027 122.472 -1.445 RESID 21 (D): HA 4.617 4.617 4.652 -0.035 RESID 21 (D): C 175.619 175.619 175.747 -0.128 RESID 21 (D): CA 55.514 55.514 53.851 1.663 RESID 21 (D): CB 40.466 40.466 41.751 -1.285 RESID 21 (D): H 8.718 8.718 8.430 0.288 RESID 22 (V): N 112.994 112.994 120.412 -7.418 RESID 22 (V): HA 4.314 4.314 4.309 0.005 RESID 22 (V): C 173.348 173.348 175.729 -2.381 RESID 22 (V): CA 59.105 59.105 60.643 -1.538 RESID 22 (V): CB 33.997 33.997 33.911 0.086 RESID 22 (V): H 6.836 6.836 7.589 -0.753 RESID 23 (S): N 114.901 114.901 118.376 -3.475 RESID 23 (S): HA 4.727 4.727 4.469 0.258 RESID 23 (S): CA 53.980 53.980 57.822 -3.842 RESID 23 (S): CB 64.760 64.760 61.757 3.003 RESID 23 (S): H 8.037 8.037 8.382 -0.345 RESID 24 (P): HA 4.759 4.759 4.205 0.554 RESID 24 (P): C 174.725 174.725 177.146 -2.421 RESID 24 (P): CA 62.802 62.802 63.275 -0.473 RESID 24 (P): CB 34.717 34.717 31.714 3.003 RESID 25 (A): N 120.409 120.409 127.823 -7.414 RESID 25 (A): HA 4.505 4.505 3.991 0.514 RESID 25 (A): C 175.721 175.721 176.551 -0.830 RESID 25 (A): CA 52.529 52.529 53.419 -0.890 RESID 25 (A): CB 20.511 20.511 19.266 1.245 RESID 25 (A): H 7.976 7.976 8.673 -0.697 RESID 26 (E): N 115.349 115.349 121.968 -6.619 RESID 26 (E): HA 5.044 5.044 5.523 -0.479 RESID 26 (E): C 174.523 174.523 175.196 -0.673 RESID 26 (E): CA 54.015 54.015 54.178 -0.163 RESID 26 (E): CB 34.441 34.441 34.033 0.408 RESID 26 (E): H 7.847 7.847 8.040 -0.193 RESID 27 (L): N 124.629 124.629 125.427 -0.798 RESID 27 (L): HA 5.043 5.043 5.002 0.041 RESID 27 (L): C 174.666 174.666 175.189 -0.523 RESID 27 (L): CA 53.724 53.724 53.238 0.486 RESID 27 (L): CB 45.693 45.693 44.867 0.826 RESID 27 (L): H 8.892 8.892 9.035 -0.143 RESID 28 (T): N 121.622 121.622 122.173 -0.551 RESID 28 (T): HA 5.195 5.195 4.788 0.407 RESID 28 (T): C 172.580 172.580 173.208 -0.628 RESID 28 (T): CA 61.093 61.093 62.405 -1.312 RESID 28 (T): CB 71.437 71.437 69.530 1.907 RESID 28 (T): H 9.287 9.287 8.737 0.550 RESID 29 (W): N 128.858 128.858 131.438 -2.580 RESID 29 (W): HA 5.444 5.444 5.168 0.276 RESID 29 (W): C 173.841 173.841 174.514 -0.673 RESID 29 (W): CA 55.788 55.788 56.360 -0.572 RESID 29 (W): CB 32.170 32.170 31.283 0.887 RESID 29 (W): H 9.417 9.417 9.495 -0.078 RESID 30 (R): N 126.363 126.363 129.571 -3.208 RESID 30 (R): HA 4.821 4.821 4.892 -0.071 RESID 30 (R): C 174.691 174.691 175.160 -0.469 RESID 30 (R): CA 53.280 53.280 53.515 -0.235 RESID 30 (R): CB 33.787 33.787 33.537 0.250 RESID 30 (R): H 7.606 7.606 8.966 -1.360 RESID 31 (S): N 118.374 118.374 124.278 -5.904 RESID 31 (S): HA 4.474 4.474 3.827 0.647 RESID 31 (S): C 176.390 176.390 175.680 0.710 RESID 31 (S): CA 57.733 57.733 58.781 -1.048 RESID 31 (S): CB 64.241 64.241 63.131 1.110 RESID 31 (S): H 8.092 8.092 8.827 -0.735 RESID 32 (T): N 119.285 119.285 120.057 -0.772 RESID 32 (T): HA 3.847 3.847 3.889 -0.042 RESID 32 (T): C 175.560 175.560 175.188 0.372 RESID 32 (T): CA 66.124 66.124 66.314 -0.190 RESID 32 (T): CB 68.466 68.466 68.540 -0.074 RESID 32 (T): H 8.543 8.543 8.320 0.223 RESID 33 (D): N 117.266 117.266 116.831 0.435 RESID 33 (D): HA 4.620 4.620 4.639 -0.019 RESID 33 (D): C 177.018 177.018 177.124 -0.106 RESID 33 (D): CA 54.339 54.339 54.625 -0.286 RESID 33 (D): CB 41.039 41.039 41.283 -0.244 RESID 33 (D): H 8.225 8.225 8.351 -0.126 RESID 34 (G): N 109.131 109.131 109.022 0.109 RESID 34 (G): C 173.706 173.706 174.353 -0.647 RESID 34 (G): CA 45.385 45.385 45.817 -0.432 RESID 34 (G): H 7.927 7.927 8.201 -0.274 RESID 35 (D): N 117.993 117.993 120.159 -2.166 RESID 35 (D): HA 4.510 4.510 4.528 -0.018 RESID 35 (D): C 175.306 175.306 176.351 -1.045 RESID 35 (D): CA 54.864 54.864 55.741 -0.877 RESID 35 (D): CB 41.079 41.079 41.605 -0.526 RESID 35 (D): H 8.254 8.254 8.389 -0.135 RESID 36 (K): N 120.358 120.358 118.918 1.440 RESID 36 (K): HA 4.834 4.834 4.694 0.140 RESID 36 (K): C 174.470 174.470 174.818 -0.348 RESID 36 (K): CA 55.514 55.514 55.552 -0.038 RESID 36 (K): CB 35.770 35.770 35.535 0.235 RESID 36 (K): H 7.762 7.762 8.178 -0.416 RESID 37 (V): N 121.764 121.764 121.886 -0.122 RESID 37 (V): HA 5.266 5.266 5.311 -0.045 RESID 37 (V): C 175.070 175.070 175.129 -0.059 RESID 37 (V): CA 60.287 60.287 61.376 -1.089 RESID 37 (V): CB 35.927 35.927 33.823 2.104 RESID 37 (V): H 8.541 8.541 8.601 -0.060 RESID 38 (H): N 126.146 126.146 128.769 -2.623 RESID 38 (H): HA 5.033 5.033 4.998 0.035 RESID 38 (H): C 173.255 173.255 173.741 -0.486 RESID 38 (H): CA 55.786 55.786 54.502 1.284 RESID 38 (H): CB 33.911 33.911 32.654 1.258 RESID 38 (H): H 9.657 9.657 9.781 -0.124 RESID 39 (T): N 124.391 124.391 122.566 1.825 RESID 39 (T): HA 5.156 5.156 5.109 0.047 RESID 39 (T): C 173.060 173.060 173.550 -0.490 RESID 39 (T): CA 61.560 61.560 61.916 -0.356 RESID 39 (T): CB 70.687 70.687 70.052 0.635 RESID 39 (T): H 8.409 8.409 8.399 0.010 RESID 40 (V): N 125.985 125.985 126.002 -0.017 RESID 40 (V): HA 3.942 3.942 4.125 -0.183 RESID 40 (V): C 174.674 174.674 174.392 0.282 RESID 40 (V): CA 60.322 60.322 61.300 -0.978 RESID 40 (V): CB 34.328 34.328 34.837 -0.509 RESID 40 (V): H 9.401 9.401 9.150 0.251 RESID 41 (V): N 129.778 129.778 128.515 1.263 RESID 41 (V): HA 3.976 3.976 4.218 -0.242 RESID 41 (V): C 179.340 179.340 176.954 2.386 RESID 41 (V): CA 63.698 63.698 62.299 1.399 RESID 41 (V): CB 30.943 30.943 30.903 0.040 RESID 41 (V): H 9.037 9.037 8.919 0.118 RESID 42 (L): N 130.014 130.014 129.555 0.459 RESID 42 (L): HA 3.942 3.942 3.961 -0.019 RESID 42 (L): C 176.077 176.077 177.728 -1.651 RESID 42 (L): CA 58.613 58.613 58.447 0.166 RESID 42 (L): CB 40.702 40.702 40.695 0.007 RESID 42 (L): H 9.191 9.191 8.833 0.358 RESID 43 (S): N 109.688 109.688 111.580 -1.892 RESID 43 (S): HA 3.910 3.910 3.835 0.075 RESID 43 (S): C 175.364 175.364 176.230 -0.866 RESID 43 (S): CA 59.565 59.565 61.013 -1.448 RESID 43 (S): CB 61.202 61.202 63.190 -1.988 RESID 43 (S): H 6.970 6.970 7.860 -0.890 RESID 44 (T): N 110.354 110.354 114.484 -4.130 RESID 44 (T): HA 4.501 4.501 4.178 0.323 RESID 44 (T): C 173.394 173.394 174.670 -1.276 RESID 44 (T): CA 62.031 62.031 63.965 -1.933 RESID 44 (T): CB 69.800 69.800 68.908 0.892 RESID 44 (T): H 7.654 7.654 7.585 0.069 RESID 45 (I): N 120.858 120.858 123.105 -2.247 RESID 45 (I): HA 4.303 4.303 4.319 -0.016 RESID 45 (I): C 173.755 173.755 176.602 -2.847 RESID 45 (I): CA 57.813 57.813 60.577 -2.764 RESID 45 (I): CB 36.420 36.420 36.238 0.182 RESID 45 (I): H 7.092 7.092 7.462 -0.370 RESID 46 (D): N 126.504 126.504 130.545 -4.041 RESID 46 (D): HA 4.711 4.711 4.462 0.249 RESID 46 (D): C 175.349 175.349 175.673 -0.324 RESID 46 (D): CA 54.768 54.768 56.462 -1.694 RESID 46 (D): CB 44.576 44.576 42.060 2.515 RESID 46 (D): H 9.336 9.336 8.687 0.649 RESID 47 (K): N 111.972 111.972 115.341 -3.369 RESID 47 (K): HA 4.777 4.777 4.682 0.095 RESID 47 (K): C 172.777 172.777 174.508 -1.731 RESID 47 (K): CA 54.606 54.606 53.555 1.051 RESID 47 (K): CB 36.723 36.723 35.639 1.085 RESID 47 (K): H 7.548 7.548 7.795 -0.247 RESID 48 (L): N 123.104 123.104 123.376 -0.272 RESID 48 (L): HA 5.144 5.144 5.073 0.071 RESID 48 (L): C 174.786 174.786 175.777 -0.991 RESID 48 (L): CA 53.158 53.158 53.372 -0.214 RESID 48 (L): CB 45.152 45.152 45.245 -0.093 RESID 48 (L): H 8.943 8.943 8.601 0.342 RESID 49 (Q): N 121.369 121.369 122.384 -1.015 RESID 49 (Q): HA 5.300 5.300 4.717 0.583 RESID 49 (Q): C 174.555 174.555 174.095 0.460 RESID 49 (Q): CA 53.453 53.453 54.167 -0.714 RESID 49 (Q): CB 33.725 33.725 33.070 0.655 RESID 49 (Q): H 9.206 9.206 8.912 0.294 RESID 50 (A): N 122.404 122.404 123.330 -0.926 RESID 50 (A): HA 5.744 5.744 5.479 0.265 RESID 50 (A): C 176.893 176.893 176.148 0.745 RESID 50 (A): CA 50.451 50.451 51.174 -0.723 RESID 50 (A): CB 24.228 24.228 21.995 2.233 RESID 50 (A): H 9.183 9.183 8.335 0.848 RESID 51 (T): N 112.947 112.947 115.967 -3.020 RESID 51 (T): HA 4.551 4.551 4.291 0.260 RESID 51 (T): CA 59.100 59.100 61.587 -2.487 RESID 51 (T): CB 67.909 67.909 68.282 -0.373 RESID 51 (T): H 8.251 8.251 8.515 -0.264 RESID 52 (P): HA 4.528 4.528 4.484 0.043 RESID 52 (P): C 178.237 178.237 177.553 0.684 RESID 52 (P): CA 62.403 62.403 62.723 -0.320 RESID 52 (P): CB 32.651 32.651 32.635 0.016 RESID 53 (A): N 125.719 125.719 122.860 2.859 RESID 53 (A): HA 4.046 4.046 4.076 -0.030 RESID 53 (A): C 177.483 177.483 178.608 -1.125 RESID 53 (A): CA 54.810 54.810 54.550 0.261 RESID 53 (A): CB 18.059 18.059 18.658 -0.599 RESID 53 (A): H 8.977 8.977 8.509 0.468 RESID 54 (S): N 107.182 107.182 111.730 -4.548 RESID 54 (S): HA 4.243 4.243 4.334 -0.091 RESID 54 (S): C 174.749 174.749 174.565 0.184 RESID 54 (S): CA 58.017 58.017 59.634 -1.617 RESID 54 (S): CB 62.948 62.948 63.175 -0.227 RESID 54 (S): H 7.580 7.580 8.142 -0.562 RESID 55 (S): N 117.153 117.153 116.417 0.736 RESID 55 (S): HA 4.475 4.475 4.400 0.075 RESID 55 (S): C 174.748 174.748 174.494 0.254 RESID 55 (S): CA 57.377 57.377 58.071 -0.694 RESID 55 (S): CB 63.926 63.926 64.076 -0.150 RESID 55 (S): H 7.638 7.638 7.581 0.057 RESID 56 (E): N 124.695 124.695 125.099 -0.404 RESID 56 (E): HA 4.158 4.158 4.349 -0.191 RESID 56 (E): C 177.700 177.700 176.535 1.165 RESID 56 (E): CA 57.709 57.709 56.796 0.913 RESID 56 (E): CB 29.609 29.609 29.525 0.084 RESID 56 (E): H 8.849 8.849 8.712 0.137 RESID 57 (K): N 119.271 119.271 118.782 0.489 RESID 57 (K): HA 4.279 4.279 4.825 -0.546 RESID 57 (K): C 175.724 175.724 175.368 0.356 RESID 57 (K): CA 55.936 55.936 54.004 1.932 RESID 57 (K): CB 33.696 33.696 34.656 -0.960 RESID 57 (K): H 8.131 8.131 7.694 0.437 RESID 58 (M): N 123.812 123.812 117.821 5.991 RESID 58 (M): HA 4.300 4.300 5.065 -0.765 RESID 58 (M): C 173.986 173.986 174.888 -0.902 RESID 58 (M): CA 55.182 55.182 54.396 0.786 RESID 58 (M): CB 35.153 35.153 33.391 1.762 RESID 58 (M): H 8.852 8.852 8.771 0.081 RESID 59 (M): N 120.577 120.577 120.761 -0.184 RESID 59 (M): HA 5.867 5.867 5.139 0.728 RESID 59 (M): C 174.295 174.295 173.555 0.740 RESID 59 (M): CA 54.993 54.993 55.754 -0.761 RESID 59 (M): CB 39.392 39.392 37.974 1.418 RESID 59 (M): H 8.398 8.398 8.289 0.109 RESID 60 (L): N 118.074 118.074 121.793 -3.719 RESID 60 (L): HA 5.605 5.605 5.216 0.389 RESID 60 (L): C 175.431 175.431 175.586 -0.155 RESID 60 (L): CA 53.228 53.228 53.661 -0.433 RESID 60 (L): CB 47.564 47.564 45.874 1.690 RESID 60 (L): H 9.111 9.111 8.790 0.321 RESID 61 (R): N 121.153 121.153 121.839 -0.686 RESID 61 (R): HA 5.424 5.424 5.141 0.283 RESID 61 (R): C 173.401 173.401 174.520 -1.119 RESID 61 (R): CA 54.871 54.871 55.826 -0.955 RESID 61 (R): CB 35.008 35.008 33.571 1.437 RESID 61 (R): H 9.304 9.304 9.136 0.168 RESID 62 (L): N 126.808 126.808 129.491 -2.683 RESID 62 (L): HA 5.084 5.084 4.802 0.282 RESID 62 (L): C 175.411 175.411 175.800 -0.389 RESID 62 (L): CA 54.627 54.627 54.473 0.154 RESID 62 (L): CB 43.161 43.161 43.563 -0.402 RESID 62 (L): H 9.276 9.276 9.388 -0.112 RESID 63 (I): N 123.262 123.262 124.927 -1.665 RESID 63 (I): HA 4.629 4.629 4.239 0.390 RESID 63 (I): C 176.350 176.350 176.147 0.203 RESID 63 (I): CA 59.694 59.694 58.816 0.879 RESID 63 (I): CB 38.320 38.320 36.882 1.438 RESID 63 (I): H 8.953 8.953 9.194 -0.241 RESID 64 (G): N 115.430 115.430 115.097 0.333 RESID 64 (G): C 172.416 172.416 173.567 -1.151 RESID 64 (G): CA 45.534 45.534 44.042 1.492 RESID 64 (G): H 9.350 9.350 8.662 0.688 RESID 65 (K): N 119.208 119.208 122.969 -3.761 RESID 65 (K): HA 4.295 4.295 4.056 0.239 RESID 65 (K): C 177.456 177.456 176.739 0.717 RESID 65 (K): CA 56.530 56.530 57.607 -1.077 RESID 65 (K): CB 34.380 34.380 33.017 1.363 RESID 65 (K): H 8.333 8.333 8.394 -0.061 RESID 66 (V): N 122.256 122.256 123.088 -0.832 RESID 66 (V): HA 4.058 4.058 3.981 0.077 RESID 66 (V): C 175.216 175.216 175.902 -0.686 RESID 66 (V): CA 62.123 62.123 61.621 0.502 RESID 66 (V): CB 33.178 33.178 33.201 -0.023 RESID 66 (V): H 8.641 8.641 7.989 0.652 RESID 67 (D): N 125.523 125.523 124.477 1.046 RESID 67 (D): HA 4.702 4.702 4.499 0.203 RESID 67 (D): C 176.603 176.603 177.331 -0.728 RESID 67 (D): CA 53.140 53.140 55.513 -2.373 RESID 67 (D): CB 40.986 40.986 42.240 -1.254 RESID 67 (D): H 8.449 8.449 8.685 -0.236 RESID 68 (E): N 124.359 124.359 123.967 0.392 RESID 68 (E): HA 4.090 4.090 4.060 0.030 RESID 68 (E): C 177.363 177.363 176.970 0.393 RESID 68 (E): CA 57.723 57.723 58.621 -0.898 RESID 68 (E): CB 29.524 29.524 29.099 0.426 RESID 68 (E): H 8.744 8.744 8.856 -0.112 RESID 69 (S): N 115.431 115.431 111.967 3.464 RESID 69 (S): HA 4.323 4.323 4.381 -0.058 RESID 69 (S): C 175.174 175.174 175.203 -0.029 RESID 69 (S): CA 60.092 60.092 58.497 1.595 RESID 69 (S): CB 63.269 63.269 64.049 -0.779 RESID 69 (S): H 8.489 8.489 8.401 0.088 RESID 70 (K): N 121.620 121.620 120.448 1.172 RESID 70 (K): HA 4.402 4.402 3.840 0.562 RESID 70 (K): C 176.113 176.113 176.742 -0.629 RESID 70 (K): CA 55.327 55.327 58.907 -3.580 RESID 70 (K): CB 32.469 32.469 30.452 2.017 RESID 70 (K): H 7.674 7.674 8.346 -0.672 RESID 71 (K): N 120.790 120.790 121.995 -1.205 RESID 71 (K): HA 4.401 4.401 4.078 0.323 RESID 71 (K): C 176.082 176.082 176.624 -0.542 RESID 71 (K): CA 56.618 56.618 57.173 -0.555 RESID 71 (K): CB 33.219 33.219 32.965 0.255 RESID 71 (K): H 7.706 7.706 8.164 -0.458 RESID 72 (R): N 121.972 121.972 122.079 -0.107 RESID 72 (R): HA 4.585 4.585 4.653 -0.068 RESID 72 (R): C 175.131 175.131 174.263 0.868 RESID 72 (R): CA 54.971 54.971 54.800 0.172 RESID 72 (R): CB 32.338 32.338 33.714 -1.376 RESID 72 (R): H 8.414 8.414 9.194 -0.780 RESID 73 (K): N 121.176 121.176 118.925 2.251 RESID 73 (K): HA 4.915 4.915 4.820 0.095 RESID 73 (K): C 176.935 176.935 175.030 1.905 RESID 73 (K): CA 55.273 55.273 54.933 0.340 RESID 73 (K): CB 34.561 34.561 34.401 0.160 RESID 73 (K): H 8.386 8.386 8.287 0.099 RESID 74 (D): N 122.023 122.023 122.440 -0.417 RESID 74 (D): HA 4.642 4.642 4.571 0.071 RESID 74 (D): C 177.387 177.387 177.725 -0.338 RESID 74 (D): CA 52.817 52.817 52.990 -0.173 RESID 74 (D): CB 40.969 40.969 43.342 -2.373 RESID 74 (D): H 8.575 8.575 8.902 -0.327 RESID 75 (N): N 116.185 116.185 119.080 -2.895 RESID 75 (N): HA 4.527 4.527 4.465 0.062 RESID 75 (N): C 175.911 175.911 175.884 0.027 RESID 75 (N): CA 54.797 54.797 55.510 -0.713 RESID 75 (N): CB 38.208 38.208 38.234 -0.026 RESID 75 (N): H 8.419 8.419 8.714 -0.295 RESID 76 (E): N 118.907 118.907 119.037 -0.130 RESID 76 (E): HA 4.378 4.378 4.348 0.030 RESID 76 (E): C 176.475 176.475 177.267 -0.792 RESID 76 (E): CA 56.177 56.177 56.366 -0.189 RESID 76 (E): CB 30.076 30.076 30.483 -0.407 RESID 76 (E): H 8.154 8.154 7.803 0.351 RESID 77 (G): N 108.004 108.004 108.629 -0.625 RESID 77 (G): C 174.155 174.155 174.734 -0.579 RESID 77 (G): CA 45.230 45.230 45.284 -0.054 RESID 77 (G): H 8.094 8.094 8.609 -0.515 RESID 78 (N): N 119.879 119.879 117.251 2.628 RESID 78 (N): HA 4.723 4.723 4.520 0.203 RESID 78 (N): C 174.939 174.939 175.278 -0.339 RESID 78 (N): CA 52.930 52.930 53.940 -1.010 RESID 78 (N): CB 39.047 39.047 39.284 -0.237 RESID 78 (N): H 8.560 8.560 7.812 0.748 RESID 79 (E): N 121.609 121.609 116.542 5.067 RESID 79 (E): HA 4.475 4.475 4.215 0.260 RESID 79 (E): C 176.208 176.208 174.586 1.622 RESID 79 (E): CA 56.618 56.618 56.952 -0.334 RESID 79 (E): CB 30.573 30.573 29.263 1.310 RESID 79 (E): H 8.679 8.679 8.262 0.417 RESID 80 (V): N 123.870 123.870 121.489 2.381 RESID 80 (V): HA 4.252 4.252 4.586 -0.334 RESID 80 (V): C 175.435 175.435 174.286 1.149 RESID 80 (V): CA 61.361 61.361 60.904 0.457 RESID 80 (V): CB 33.633 33.633 35.619 -1.986 RESID 80 (V): H 8.580 8.580 8.933 -0.353 RESID 81 (V): N 126.420 126.420 124.808 1.612 RESID 81 (V): HA 4.418 4.418 4.422 -0.004 RESID 81 (V): CA 59.626 59.626 59.237 0.389 RESID 81 (V): CB 33.062 33.062 32.958 0.104 RESID 81 (V): H 8.402 8.402 8.460 -0.058 RESID 82 (P): HA 4.417 4.417 4.567 -0.150 RESID 82 (P): C 175.972 175.972 176.133 -0.161 RESID 82 (P): CA 62.565 62.565 62.466 0.099 RESID 82 (P): CB 32.251 32.251 31.945 0.306 RESID 83 (K): N 121.636 121.636 124.722 -3.086 RESID 83 (K): HA 4.536 4.536 4.482 0.054 RESID 83 (K): CA 53.798 53.798 54.742 -0.944 RESID 83 (K): CB 32.409 32.409 32.041 0.368 RESID 83 (K): H 8.294 8.294 8.298 -0.004 RESID 84 (P): HA 4.284 4.284 4.306 -0.022 RESID 84 (P): C 176.764 176.764 175.677 1.087 RESID 84 (P): CA 62.493 62.493 63.053 -0.560 RESID 84 (P): CB 32.655 32.655 31.920 0.735 RESID 85 (Q): N 121.416 121.416 121.742 -0.326 RESID 85 (Q): HA 4.132 4.132 4.186 -0.054 RESID 85 (Q): C 174.852 174.852 174.850 0.002 RESID 85 (Q): CA 56.060 56.060 55.738 0.322 RESID 85 (Q): CB 29.855 29.855 29.989 -0.135 RESID 85 (Q): H 8.452 8.452 8.459 -0.007 RESID 86 (R): N 120.936 120.936 117.161 3.775 RESID 86 (R): HA 5.172 5.172 4.464 0.708 RESID 86 (R): C 174.992 174.992 174.643 0.349 RESID 86 (R): CA 54.402 54.402 54.867 -0.465 RESID 86 (R): CB 33.429 33.429 33.672 -0.242 RESID 86 (R): H 8.250 8.250 8.288 -0.038 RESID 87 (H): N 120.565 120.565 119.240 1.325 RESID 87 (H): HA 4.709 4.709 4.879 -0.170 RESID 87 (H): C 173.682 173.682 173.401 0.281 RESID 87 (H): CA 54.309 54.309 54.593 -0.284 RESID 87 (H): CB 33.219 33.219 31.204 2.015 RESID 87 (H): H 8.640 8.640 8.779 -0.139 RESID 88 (M): N 126.604 126.604 124.223 2.381 RESID 88 (M): HA 5.314 5.314 4.999 0.315 RESID 88 (M): C 173.456 173.456 173.858 -0.402 RESID 88 (M): CA 54.846 54.846 54.608 0.238 RESID 88 (M): CB 35.530 35.530 34.419 1.111 RESID 88 (M): H 8.732 8.732 8.712 0.020 RESID 89 (F): N 122.330 122.330 124.726 -2.396 RESID 89 (F): HA 5.204 5.204 5.176 0.028 RESID 89 (F): C 174.358 174.358 175.170 -0.812 RESID 89 (F): CA 56.393 56.393 56.021 0.372 RESID 89 (F): CB 44.121 44.121 42.114 2.007 RESID 89 (F): H 9.010 9.010 8.937 0.073 RESID 90 (S): N 116.015 116.015 117.581 -1.566 RESID 90 (S): HA 5.688 5.688 4.922 0.766 RESID 90 (S): C 173.008 173.008 173.436 -0.428 RESID 90 (S): CA 56.662 56.662 58.198 -1.536 RESID 90 (S): CB 64.633 64.633 63.909 0.724 RESID 90 (S): H 8.668 8.668 9.161 -0.493 RESID 91 (F): N 120.694 120.694 123.565 -2.871 RESID 91 (F): HA 4.891 4.891 4.851 0.040 RESID 91 (F): C 174.404 174.404 175.783 -1.379 RESID 91 (F): CA 57.407 57.407 57.330 0.077 RESID 91 (F): CB 43.362 43.362 41.405 1.957 RESID 91 (F): H 9.034 9.034 8.485 0.549 RESID 92 (N): N 115.828 115.828 116.759 -0.931 RESID 92 (N): HA 5.091 5.091 4.857 0.234 RESID 92 (N): C 174.806 174.806 174.098 0.708 RESID 92 (N): CA 52.209 52.209 53.206 -0.997 RESID 92 (N): CB 39.968 39.968 40.444 -0.476 RESID 92 (N): H 9.124 9.124 9.000 0.124 RESID 93 (N): N 118.291 118.291 118.113 0.178 RESID 93 (N): HA 4.896 4.896 4.875 0.021 RESID 93 (N): C 174.500 174.500 175.465 -0.965 RESID 93 (N): CA 52.983 52.983 51.881 1.102 RESID 93 (N): CB 41.935 41.935 40.397 1.538 RESID 93 (N): H 7.272 7.272 7.813 -0.541 RESID 94 (R): N 128.964 128.964 126.861 2.103 RESID 94 (R): HA 3.862 3.862 4.069 -0.207 RESID 94 (R): C 176.714 176.714 177.746 -1.032 RESID 94 (R): CA 59.161 59.161 58.657 0.504 RESID 94 (R): CB 30.096 30.096 29.941 0.155 RESID 94 (R): H 9.319 9.319 9.053 0.266 RESID 95 (T): N 115.620 115.620 117.053 -1.433 RESID 95 (T): HA 4.022 4.022 4.158 -0.136 RESID 95 (T): C 176.610 176.610 176.535 0.075 RESID 95 (T): CA 66.333 66.333 66.629 -0.297 RESID 95 (T): CB 68.284 68.284 68.381 -0.097 RESID 95 (T): H 7.997 7.997 8.670 -0.673 RESID 96 (V): N 121.797 121.797 122.346 -0.549 RESID 96 (V): HA 3.769 3.769 3.586 0.183 RESID 96 (V): C 177.458 177.458 178.139 -0.681 RESID 96 (V): CA 66.023 66.023 66.855 -0.832 RESID 96 (V): CB 32.228 32.228 31.570 0.659 RESID 96 (V): H 7.590 7.590 8.275 -0.685 RESID 97 (M): N 117.351 117.351 116.867 0.484 RESID 97 (M): HA 2.326 2.326 3.820 -1.494 RESID 97 (M): C 177.129 177.129 177.513 -0.384 RESID 97 (M): CA 59.601 59.601 58.658 0.943 RESID 97 (M): CB 32.599 32.599 31.601 0.998 RESID 97 (M): H 7.324 7.324 8.311 -0.987 RESID 98 (D): N 118.005 118.005 120.805 -2.800 RESID 98 (D): HA 4.307 4.307 4.310 -0.003 RESID 98 (D): C 178.760 178.760 178.257 0.503 RESID 98 (D): CA 57.695 57.695 57.377 0.318 RESID 98 (D): CB 39.793 39.793 40.987 -1.194 RESID 98 (D): H 8.703 8.703 7.950 0.753 RESID 99 (N): N 120.289 120.289 118.776 1.513 RESID 99 (N): HA 4.475 4.475 4.589 -0.114 RESID 99 (N): C 178.049 178.049 177.771 0.278 RESID 99 (N): CA 56.120 56.120 55.814 0.306 RESID 99 (N): CB 38.484 38.484 38.622 -0.138 RESID 99 (N): H 8.102 8.102 8.129 -0.027 RESID 100 (I): N 121.008 121.008 122.023 -1.015 RESID 100 (I): HA 3.632 3.632 3.777 -0.145 RESID 100 (I): C 177.363 177.363 178.013 -0.650 RESID 100 (I): CA 62.735 62.735 64.416 -1.681 RESID 100 (I): CB 35.716 35.716 36.869 -1.153 RESID 100 (I): H 8.029 8.029 8.802 -0.773 RESID 101 (K): N 120.688 120.688 120.605 0.083 RESID 101 (K): HA 3.660 3.660 3.855 -0.195 RESID 101 (K): C 177.135 177.135 178.660 -1.525 RESID 101 (K): CA 60.407 60.407 60.010 0.398 RESID 101 (K): CB 32.896 32.896 32.495 0.402 RESID 101 (K): H 8.905 8.905 8.236 0.669 RESID 102 (M): N 116.315 116.315 115.953 0.362 RESID 102 (M): HA 4.217 4.217 4.279 -0.062 RESID 102 (M): C 178.914 178.914 178.529 0.385 RESID 102 (M): CA 58.524 58.524 58.010 0.514 RESID 102 (M): CB 32.514 32.514 31.461 1.053 RESID 102 (M): H 8.051 8.051 7.877 0.174 RESID 103 (T): N 118.115 118.115 117.788 0.327 RESID 103 (T): HA 4.072 4.072 3.892 0.180 RESID 103 (T): C 176.381 176.381 176.518 -0.137 RESID 103 (T): CA 66.307 66.307 66.711 -0.404 RESID 103 (T): CB 67.872 67.872 68.672 -0.800 RESID 103 (T): H 7.707 7.707 7.903 -0.196 RESID 104 (L): N 119.344 119.344 121.721 -2.377 RESID 104 (L): HA 3.867 3.867 3.921 -0.054 RESID 104 (L): C 178.001 178.001 179.014 -1.013 RESID 104 (L): CA 58.007 58.007 58.152 -0.145 RESID 104 (L): CB 42.747 42.747 41.540 1.207 RESID 104 (L): H 8.535 8.535 7.806 0.729 RESID 105 (Q): N 118.941 118.941 117.143 1.798 RESID 105 (Q): HA 3.921 3.921 3.862 0.059 RESID 105 (Q): C 178.769 178.769 178.860 -0.091 RESID 105 (Q): CA 59.332 59.332 59.038 0.294 RESID 105 (Q): CB 28.215 28.215 27.592 0.623 RESID 105 (Q): H 8.671 8.671 8.552 0.119 RESID 106 (Q): N 118.101 118.101 118.110 -0.009 RESID 106 (Q): HA 4.001 4.001 4.113 -0.112 RESID 106 (Q): C 178.531 178.531 178.638 -0.107 RESID 106 (Q): CA 58.720 58.720 58.449 0.271 RESID 106 (Q): CB 28.497 28.497 28.602 -0.105 RESID 106 (Q): H 7.584 7.584 7.667 -0.083 RESID 107 (I): N 120.124 120.124 119.243 0.881 RESID 107 (I): HA 3.468 3.468 3.835 -0.367 RESID 107 (I): C 177.495 177.495 178.015 -0.520 RESID 107 (I): CA 65.381 65.381 64.601 0.780 RESID 107 (I): CB 39.171 39.171 38.351 0.820 RESID 107 (I): H 7.810 7.810 7.978 -0.168 RESID 108 (I): N 117.537 117.537 120.826 -3.289 RESID 108 (I): HA 3.779 3.779 3.737 0.042 RESID 108 (I): C 179.098 179.098 178.399 0.699 RESID 108 (I): CA 65.498 65.498 65.478 0.020 RESID 108 (I): CB 38.179 38.179 37.499 0.680 RESID 108 (I): H 8.760 8.760 8.395 0.365 RESID 109 (S): N 114.087 114.087 115.173 -1.086 RESID 109 (S): HA 4.195 4.195 4.037 0.158 RESID 109 (S): C 176.243 176.243 176.375 -0.132 RESID 109 (S): CA 61.703 61.703 61.904 -0.201 RESID 109 (S): CB 62.813 62.813 63.083 -0.270 RESID 109 (S): H 7.846 7.846 8.628 -0.782 RESID 110 (R): N 121.134 121.134 120.765 0.369 RESID 110 (R): HA 4.134 4.134 4.045 0.089 RESID 110 (R): C 178.622 178.622 177.494 1.128 RESID 110 (R): CA 58.494 58.494 58.788 -0.294 RESID 110 (R): CB 29.869 29.869 29.943 -0.074 RESID 110 (R): H 7.529 7.529 7.563 -0.034 RESID 111 (Y): N 117.237 117.237 116.079 1.158 RESID 111 (Y): HA 4.750 4.750 4.512 0.238 RESID 111 (Y): C 177.148 177.148 176.116 1.032 RESID 111 (Y): CA 57.885 57.885 59.843 -1.958 RESID 111 (Y): CB 37.510 37.510 39.142 -1.632 RESID 111 (Y): H 7.495 7.495 7.719 -0.224 RESID 112 (K): N 120.835 120.835 117.949 2.886 RESID 112 (K): HA 4.324 4.324 4.115 0.209 RESID 112 (K): C 177.413 177.413 178.798 -1.385 RESID 112 (K): CA 57.658 57.658 58.949 -1.291 RESID 112 (K): CB 32.803 32.803 32.582 0.221 RESID 112 (K): H 7.779 7.779 8.103 -0.324 RESID 113 (D): N 120.460 120.460 119.764 0.696 RESID 113 (D): HA 4.628 4.628 4.491 0.137 RESID 113 (D): C 176.557 176.557 176.660 -0.103 RESID 113 (D): CA 54.538 54.538 56.077 -1.539 RESID 113 (D): CB 41.120 41.120 40.974 0.146 RESID 113 (D): H 8.220 8.220 8.174 0.046 RESID 114 (A): N 123.641 123.641 120.109 3.532 RESID 114 (A): HA 4.340 4.340 4.491 -0.151 RESID 114 (A): C 177.969 177.969 176.543 1.426 RESID 114 (A): CA 52.968 52.968 51.468 1.500 RESID 114 (A): CB 19.190 19.190 18.721 0.469 RESID 114 (A): H 8.021 8.021 7.830 0.191 N HA C CA CB H RESID 3 (H): ----- -0.062 -0.374 0.323 2.038 ----- RESID 4 (S): 0.930 0.236 0.567 -0.815 -0.953 0.195 RESID 5 (G): -0.070 ----- -0.884 -0.134 ----- -0.316 RESID 6 (A): 1.920 0.449 0.977 0.519 -0.420 0.139 RESID 7 (A): -4.115 -0.131 0.886 1.214 1.873 0.078 RESID 8 (I): 4.636 -0.218 0.679 -0.560 -0.364 0.432 RESID 9 (F): 0.902 -0.342 -0.477 -0.153 -1.471 -0.444 RESID 10 (E): -1.002 -0.459 -0.235 -0.001 -0.647 0.125 RESID 11 (K): -5.983 -0.511 0.197 1.514 -0.309 -0.381 RESID 12 (V): 3.873 -0.006 0.508 1.706 0.052 0.707 RESID 13 (S): -1.335 -0.007 0.706 0.973 0.416 0.033 RESID 14 (G): -2.626 ----- 0.311 2.414 ----- -0.877 RESID 15 (I): 4.232 0.412 1.247 0.402 -0.063 0.145 RESID 16 (I): 3.831 0.329 -0.611 0.337 -0.158 0.542 RESID 17 (A): -3.246 0.023 -0.394 0.977 0.726 0.327 RESID 18 (I): -3.951 0.314 -0.962 -0.349 1.688 0.261 RESID 19 (N): 0.947 0.072 0.379 -0.427 -1.858 0.558 RESID 20 (E): -3.391 0.131 1.339 -0.385 0.974 0.134 RESID 21 (D): -1.445 -0.035 -0.128 1.663 -1.285 0.288 RESID 22 (V): -7.418 0.005 -2.381 -1.538 0.086 -0.753 RESID 23 (S): -3.475 0.258 ----- -3.842 3.003 -0.345 RESID 24 (P): ----- 0.554 -2.421 -0.473 3.003 ----- RESID 25 (A): -7.414 0.514 -0.830 -0.890 1.245 -0.697 RESID 26 (E): -6.619 -0.479 -0.673 -0.163 0.408 -0.193 RESID 27 (L): -0.798 0.041 -0.523 0.486 0.826 -0.143 RESID 28 (T): -0.551 0.407 -0.628 -1.312 1.907 0.550 RESID 29 (W): -2.580 0.276 -0.673 -0.572 0.887 -0.078 RESID 30 (R): -3.208 -0.071 -0.469 -0.235 0.250 -1.360 RESID 31 (S): -5.904 0.647 0.710 -1.048 1.110 -0.735 RESID 32 (T): -0.772 -0.042 0.372 -0.190 -0.074 0.223 RESID 33 (D): 0.435 -0.019 -0.106 -0.286 -0.244 -0.126 RESID 34 (G): 0.109 ----- -0.647 -0.432 ----- -0.274 RESID 35 (D): -2.166 -0.018 -1.045 -0.877 -0.526 -0.135 RESID 36 (K): 1.440 0.140 -0.348 -0.038 0.235 -0.416 RESID 37 (V): -0.122 -0.045 -0.059 -1.089 2.104 -0.060 RESID 38 (H): -2.623 0.035 -0.486 1.284 1.258 -0.124 RESID 39 (T): 1.825 0.047 -0.490 -0.356 0.635 0.010 RESID 40 (V): -0.017 -0.183 0.282 -0.978 -0.509 0.251 RESID 41 (V): 1.263 -0.242 2.386 1.399 0.040 0.118 RESID 42 (L): 0.459 -0.019 -1.651 0.166 0.007 0.358 RESID 43 (S): -1.892 0.075 -0.866 -1.448 -1.988 -0.890 RESID 44 (T): -4.130 0.323 -1.276 -1.933 0.892 0.069 RESID 45 (I): -2.247 -0.016 -2.847 -2.764 0.182 -0.370 RESID 46 (D): -4.041 0.249 -0.324 -1.694 2.515 0.649 RESID 47 (K): -3.369 0.095 -1.731 1.051 1.085 -0.247 RESID 48 (L): -0.272 0.071 -0.991 -0.214 -0.093 0.342 RESID 49 (Q): -1.015 0.583 0.460 -0.714 0.655 0.294 RESID 50 (A): -0.926 0.265 0.745 -0.723 2.233 0.848 RESID 51 (T): -3.020 0.260 ----- -2.487 -0.373 -0.264 RESID 52 (P): ----- 0.043 0.684 -0.320 0.016 ----- RESID 53 (A): 2.859 -0.030 -1.125 0.261 -0.599 0.468 RESID 54 (S): -4.548 -0.091 0.184 -1.617 -0.227 -0.562 RESID 55 (S): 0.736 0.075 0.254 -0.694 -0.150 0.057 RESID 56 (E): -0.404 -0.191 1.165 0.913 0.084 0.137 RESID 57 (K): 0.489 -0.546 0.356 1.932 -0.960 0.437 RESID 58 (M): 5.991 -0.765 -0.902 0.786 1.762 0.081 RESID 59 (M): -0.184 0.728 0.740 -0.761 1.418 0.109 RESID 60 (L): -3.719 0.389 -0.155 -0.433 1.690 0.321 RESID 61 (R): -0.686 0.283 -1.119 -0.955 1.437 0.168 RESID 62 (L): -2.683 0.282 -0.389 0.154 -0.402 -0.112 RESID 63 (I): -1.665 0.390 0.203 0.879 1.438 -0.241 RESID 64 (G): 0.333 ----- -1.151 1.492 ----- 0.688 RESID 65 (K): -3.761 0.239 0.717 -1.077 1.363 -0.061 RESID 66 (V): -0.832 0.077 -0.686 0.502 -0.023 0.652 RESID 67 (D): 1.046 0.203 -0.728 -2.373 -1.254 -0.236 RESID 68 (E): 0.392 0.030 0.393 -0.898 0.426 -0.112 RESID 69 (S): 3.464 -0.058 -0.029 1.595 -0.779 0.088 RESID 70 (K): 1.172 0.562 -0.629 -3.580 2.017 -0.672 RESID 71 (K): -1.205 0.323 -0.542 -0.555 0.255 -0.458 RESID 72 (R): -0.107 -0.068 0.868 0.172 -1.376 -0.780 RESID 73 (K): 2.251 0.095 1.905 0.340 0.160 0.099 RESID 74 (D): -0.417 0.071 -0.338 -0.173 -2.373 -0.327 RESID 75 (N): -2.895 0.062 0.027 -0.713 -0.026 -0.295 RESID 76 (E): -0.130 0.030 -0.792 -0.189 -0.407 0.351 RESID 77 (G): -0.625 ----- -0.579 -0.054 ----- -0.515 RESID 78 (N): 2.628 0.203 -0.339 -1.010 -0.237 0.748 RESID 79 (E): 5.067 0.260 1.622 -0.334 1.310 0.417 RESID 80 (V): 2.381 -0.334 1.149 0.457 -1.986 -0.353 RESID 81 (V): 1.612 -0.004 ----- 0.389 0.104 -0.058 RESID 82 (P): ----- -0.150 -0.161 0.099 0.306 ----- RESID 83 (K): -3.086 0.054 ----- -0.944 0.368 -0.004 RESID 84 (P): ----- -0.022 1.087 -0.560 0.735 ----- RESID 85 (Q): -0.326 -0.054 0.002 0.322 -0.135 -0.007 RESID 86 (R): 3.775 0.708 0.349 -0.465 -0.242 -0.038 RESID 87 (H): 1.325 -0.170 0.281 -0.284 2.015 -0.139 RESID 88 (M): 2.381 0.315 -0.402 0.238 1.111 0.020 RESID 89 (F): -2.396 0.028 -0.812 0.372 2.007 0.073 RESID 90 (S): -1.566 0.766 -0.428 -1.536 0.724 -0.493 RESID 91 (F): -2.871 0.040 -1.379 0.077 1.957 0.549 RESID 92 (N): -0.931 0.234 0.708 -0.997 -0.476 0.124 RESID 93 (N): 0.178 0.021 -0.965 1.102 1.538 -0.541 RESID 94 (R): 2.103 -0.207 -1.032 0.504 0.155 0.266 RESID 95 (T): -1.433 -0.136 0.075 -0.297 -0.097 -0.673 RESID 96 (V): -0.549 0.183 -0.681 -0.832 0.659 -0.685 RESID 97 (M): 0.484 -1.494 -0.384 0.943 0.998 -0.987 RESID 98 (D): -2.800 -0.003 0.503 0.318 -1.194 0.753 RESID 99 (N): 1.513 -0.114 0.278 0.306 -0.138 -0.027 RESID 100 (I): -1.015 -0.145 -0.650 -1.681 -1.153 -0.773 RESID 101 (K): 0.083 -0.195 -1.525 0.398 0.402 0.669 RESID 102 (M): 0.362 -0.062 0.385 0.514 1.053 0.174 RESID 103 (T): 0.327 0.180 -0.137 -0.404 -0.800 -0.196 RESID 104 (L): -2.377 -0.054 -1.013 -0.145 1.207 0.729 RESID 105 (Q): 1.798 0.059 -0.091 0.294 0.623 0.119 RESID 106 (Q): -0.009 -0.112 -0.107 0.271 -0.105 -0.083 RESID 107 (I): 0.881 -0.367 -0.520 0.780 0.820 -0.168 RESID 108 (I): -3.289 0.042 0.699 0.020 0.680 0.365 RESID 109 (S): -1.086 0.158 -0.132 -0.201 -0.270 -0.782 RESID 110 (R): 0.369 0.089 1.128 -0.294 -0.074 -0.034 RESID 111 (Y): 1.158 0.238 1.032 -1.958 -1.632 -0.224 RESID 112 (K): 2.886 0.209 -1.385 -1.291 0.221 -0.324 RESID 113 (D): 0.696 0.137 -0.103 -1.539 0.146 0.046 RESID 114 (A): 3.532 -0.151 1.426 1.500 0.469 0.191 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 108 Average Difference: 0.561 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 118 Average Difference: -0.057 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 108 Average Difference: 0.148 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 113 Average Difference: 0.217 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 108 Average Difference: -0.328 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 108 Average Difference: 0.034 +/- 0.436 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 113.459 -0.239 RESID 2 (S): HA 4.409 4.409 3.940 0.469 RESID 2 (S): CA 58.565 58.565 60.626 -2.061 RESID 2 (S): CB 63.414 63.414 61.828 1.585 RESID 2 (S): H 8.081 8.081 8.894 -0.813 RESID 3 (H): HA 4.681 4.681 4.763 -0.083 RESID 3 (H): C 173.780 173.780 174.065 -0.285 RESID 3 (H): CA 56.289 56.289 56.705 -0.416 RESID 3 (H): CB 31.190 31.190 29.917 1.273 RESID 4 (S): N 113.484 113.484 111.167 2.317 RESID 4 (S): HA 5.505 5.505 5.200 0.305 RESID 4 (S): C 173.501 173.501 172.699 0.802 RESID 4 (S): CA 56.954 56.954 57.372 -0.418 RESID 4 (S): CB 65.891 65.891 66.549 -0.658 RESID 4 (S): H 7.847 7.847 7.540 0.307 RESID 5 (G): N 106.967 106.967 106.220 0.747 RESID 5 (G): C 170.858 170.858 172.212 -1.354 RESID 5 (G): CA 45.450 45.450 45.685 -0.235 RESID 5 (G): H 8.372 8.372 8.639 -0.267 RESID 6 (A): N 125.195 125.195 123.869 1.326 RESID 6 (A): HA 4.959 4.959 4.635 0.324 RESID 6 (A): C 176.769 176.769 176.183 0.586 RESID 6 (A): CA 52.665 52.665 52.266 0.399 RESID 6 (A): CB 19.395 19.395 19.556 -0.161 RESID 6 (A): H 8.655 8.655 8.619 0.036 RESID 7 (A): N 119.996 119.996 126.332 -6.336 RESID 7 (A): HA 4.657 4.657 4.857 -0.200 RESID 7 (A): C 176.641 176.641 176.233 0.408 RESID 7 (A): CA 51.664 51.664 49.655 2.009 RESID 7 (A): CB 24.062 24.062 22.089 1.973 RESID 7 (A): H 8.394 8.394 7.731 0.663 RESID 8 (I): N 125.532 125.532 121.334 4.198 RESID 8 (I): HA 4.983 4.983 4.954 0.029 RESID 8 (I): C 175.220 175.220 174.519 0.701 RESID 8 (I): CA 59.884 59.884 60.532 -0.648 RESID 8 (I): CB 39.627 39.627 39.034 0.593 RESID 8 (I): H 9.386 9.386 9.060 0.326 RESID 9 (F): N 128.767 128.767 128.910 -0.143 RESID 9 (F): HA 4.300 4.300 4.814 -0.514 RESID 9 (F): C 173.883 173.883 174.549 -0.666 RESID 9 (F): CA 56.269 56.269 55.608 0.661 RESID 9 (F): CB 39.568 39.568 40.138 -0.570 RESID 9 (F): H 8.459 8.459 8.981 -0.522 RESID 10 (E): N 126.457 126.457 127.818 -1.361 RESID 10 (E): HA 3.189 3.189 3.690 -0.501 RESID 10 (E): C 175.160 175.160 175.098 0.062 RESID 10 (E): CA 56.736 56.736 56.659 0.077 RESID 10 (E): CB 26.787 26.787 27.106 -0.319 RESID 10 (E): H 8.781 8.781 8.692 0.089 RESID 11 (K): N 105.522 105.522 112.050 -6.528 RESID 11 (K): HA 3.392 3.392 3.933 -0.541 RESID 11 (K): C 175.487 175.487 175.520 -0.033 RESID 11 (K): CA 58.485 58.485 57.082 1.403 RESID 11 (K): CB 30.123 30.123 31.583 -1.460 RESID 11 (K): H 7.943 7.943 8.443 -0.500 RESID 12 (V): N 123.689 123.689 121.337 2.352 RESID 12 (V): HA 4.410 4.410 4.295 0.115 RESID 12 (V): C 175.056 175.056 174.674 0.382 RESID 12 (V): CA 61.731 61.731 60.358 1.373 RESID 12 (V): CB 34.285 34.285 34.084 0.201 RESID 12 (V): H 7.928 7.928 7.257 0.671 RESID 13 (S): N 121.836 121.836 123.418 -1.582 RESID 13 (S): HA 4.622 4.622 4.592 0.030 RESID 13 (S): C 175.300 175.300 174.466 0.834 RESID 13 (S): CA 59.802 59.802 58.883 0.919 RESID 13 (S): CB 63.802 63.802 63.597 0.205 RESID 13 (S): H 8.876 8.876 8.901 -0.025 RESID 14 (G): N 113.163 113.163 114.823 -1.660 RESID 14 (G): C 172.710 172.710 172.316 0.394 RESID 14 (G): CA 46.539 46.539 44.630 1.909 RESID 14 (G): H 8.293 8.293 8.975 -0.682 RESID 15 (I): N 123.187 123.187 118.719 4.468 RESID 15 (I): HA 4.816 4.816 4.431 0.385 RESID 15 (I): C 175.337 175.337 174.158 1.179 RESID 15 (I): CA 59.289 59.289 58.846 0.443 RESID 15 (I): CB 41.576 41.576 41.605 -0.029 RESID 15 (I): H 8.312 8.312 8.107 0.205 RESID 16 (I): N 127.686 127.686 123.529 4.157 RESID 16 (I): HA 4.984 4.984 4.676 0.308 RESID 16 (I): C 173.174 173.174 173.873 -0.699 RESID 16 (I): CA 59.710 59.710 59.423 0.287 RESID 16 (I): CB 41.731 41.731 42.146 -0.415 RESID 16 (I): H 9.437 9.437 8.728 0.709 RESID 17 (A): N 127.685 127.685 130.761 -3.076 RESID 17 (A): HA 5.085 5.085 5.071 0.014 RESID 17 (A): C 176.150 176.150 176.425 -0.275 RESID 17 (A): CA 51.438 51.438 50.505 0.933 RESID 17 (A): CB 22.193 22.193 21.506 0.687 RESID 17 (A): H 8.967 8.967 8.589 0.378 RESID 18 (I): N 122.208 122.208 126.197 -3.989 RESID 18 (I): HA 4.605 4.605 4.399 0.206 RESID 18 (I): C 174.221 174.221 175.486 -1.265 RESID 18 (I): CA 60.623 60.623 61.123 -0.500 RESID 18 (I): CB 39.112 39.112 38.181 0.931 RESID 18 (I): H 8.671 8.671 8.496 0.175 RESID 19 (N): N 127.465 127.465 125.318 2.147 RESID 19 (N): HA 5.056 5.056 5.016 0.040 RESID 19 (N): C 174.699 174.699 173.848 0.851 RESID 19 (N): CA 51.628 51.628 51.839 -0.211 RESID 19 (N): CB 39.483 39.483 41.464 -1.981 RESID 19 (N): H 9.368 9.368 9.140 0.228 RESID 20 (E): N 121.531 121.531 124.482 -2.951 RESID 20 (E): HA 4.679 4.679 4.627 0.052 RESID 20 (E): C 176.086 176.086 175.353 0.733 RESID 20 (E): CA 55.821 55.821 56.241 -0.420 RESID 20 (E): CB 30.862 30.862 30.296 0.567 RESID 20 (E): H 9.037 9.037 8.844 0.193 RESID 21 (D): N 121.027 121.027 122.088 -1.061 RESID 21 (D): HA 4.617 4.617 4.756 -0.139 RESID 21 (D): C 175.619 175.619 175.851 -0.232 RESID 21 (D): CA 55.514 55.514 54.060 1.454 RESID 21 (D): CB 40.466 40.466 41.756 -1.290 RESID 21 (D): H 8.718 8.718 8.419 0.299 RESID 22 (V): N 112.994 112.994 119.081 -6.087 RESID 22 (V): HA 4.314 4.314 4.254 0.060 RESID 22 (V): C 173.348 173.348 175.399 -2.051 RESID 22 (V): CA 59.105 59.105 60.367 -1.262 RESID 22 (V): CB 33.997 33.997 33.593 0.404 RESID 22 (V): H 6.836 6.836 7.543 -0.707 RESID 23 (S): N 114.901 114.901 118.209 -3.308 RESID 23 (S): HA 4.727 4.727 4.552 0.175 RESID 23 (S): CA 53.980 53.980 57.512 -3.532 RESID 23 (S): CB 64.760 64.760 62.120 2.640 RESID 23 (S): H 8.037 8.037 8.347 -0.310 RESID 24 (P): HA 4.759 4.759 4.308 0.451 RESID 24 (P): C 174.725 174.725 176.388 -1.663 RESID 24 (P): CA 62.802 62.802 63.464 -0.662 RESID 24 (P): CB 34.717 34.717 31.797 2.920 RESID 25 (A): N 120.409 120.409 125.891 -5.482 RESID 25 (A): HA 4.505 4.505 4.118 0.387 RESID 25 (A): C 175.721 175.721 176.506 -0.785 RESID 25 (A): CA 52.529 52.529 53.451 -0.922 RESID 25 (A): CB 20.511 20.511 19.442 1.069 RESID 25 (A): H 7.976 7.976 8.390 -0.414 RESID 26 (E): N 115.349 115.349 124.204 -8.855 RESID 26 (E): HA 5.044 5.044 5.344 -0.300 RESID 26 (E): C 174.523 174.523 174.741 -0.218 RESID 26 (E): CA 54.015 54.015 54.193 -0.178 RESID 26 (E): CB 34.441 34.441 34.045 0.396 RESID 26 (E): H 7.847 7.847 8.665 -0.818 RESID 27 (L): N 124.629 124.629 127.928 -3.299 RESID 27 (L): HA 5.043 5.043 5.142 -0.099 RESID 27 (L): C 174.666 174.666 175.181 -0.515 RESID 27 (L): CA 53.724 53.724 53.125 0.599 RESID 27 (L): CB 45.693 45.693 45.328 0.365 RESID 27 (L): H 8.892 8.892 9.241 -0.349 RESID 28 (T): N 121.622 121.622 121.825 -0.203 RESID 28 (T): HA 5.195 5.195 4.594 0.601 RESID 28 (T): C 172.580 172.580 173.074 -0.494 RESID 28 (T): CA 61.093 61.093 62.240 -1.147 RESID 28 (T): CB 71.437 71.437 69.707 1.730 RESID 28 (T): H 9.287 9.287 8.677 0.610 RESID 29 (W): N 128.858 128.858 131.139 -2.281 RESID 29 (W): HA 5.444 5.444 5.098 0.346 RESID 29 (W): C 173.841 173.841 174.227 -0.386 RESID 29 (W): CA 55.788 55.788 56.162 -0.374 RESID 29 (W): CB 32.170 32.170 30.777 1.393 RESID 29 (W): H 9.417 9.417 9.448 -0.031 RESID 30 (R): N 126.363 126.363 130.925 -4.562 RESID 30 (R): HA 4.821 4.821 4.929 -0.108 RESID 30 (R): C 174.691 174.691 175.250 -0.559 RESID 30 (R): CA 53.280 53.280 53.609 -0.330 RESID 30 (R): CB 33.787 33.787 33.332 0.455 RESID 30 (R): H 7.606 7.606 8.913 -1.307 RESID 31 (S): N 118.374 118.374 122.851 -4.477 RESID 31 (S): HA 4.474 4.474 3.718 0.756 RESID 31 (S): C 176.390 176.390 175.753 0.637 RESID 31 (S): CA 57.733 57.733 58.177 -0.444 RESID 31 (S): CB 64.241 64.241 63.566 0.675 RESID 31 (S): H 8.092 8.092 8.786 -0.694 RESID 32 (T): N 119.285 119.285 118.766 0.519 RESID 32 (T): HA 3.847 3.847 3.835 0.012 RESID 32 (T): C 175.560 175.560 175.950 -0.390 RESID 32 (T): CA 66.124 66.124 66.878 -0.754 RESID 32 (T): CB 68.466 68.466 68.693 -0.227 RESID 32 (T): H 8.543 8.543 8.327 0.216 RESID 33 (D): N 117.266 117.266 118.301 -1.035 RESID 33 (D): HA 4.620 4.620 4.483 0.137 RESID 33 (D): C 177.018 177.018 177.065 -0.047 RESID 33 (D): CA 54.339 54.339 55.242 -0.903 RESID 33 (D): CB 41.039 41.039 40.706 0.333 RESID 33 (D): H 8.225 8.225 8.401 -0.176 RESID 34 (G): N 109.131 109.131 106.254 2.877 RESID 34 (G): C 173.706 173.706 174.486 -0.780 RESID 34 (G): CA 45.385 45.385 45.497 -0.112 RESID 34 (G): H 7.927 7.927 7.902 0.025 RESID 35 (D): N 117.993 117.993 120.606 -2.613 RESID 35 (D): HA 4.510 4.510 4.717 -0.207 RESID 35 (D): C 175.306 175.306 175.759 -0.453 RESID 35 (D): CA 54.864 54.864 55.006 -0.142 RESID 35 (D): CB 41.079 41.079 42.435 -1.356 RESID 35 (D): H 8.254 8.254 8.217 0.037 RESID 36 (K): N 120.358 120.358 121.475 -1.117 RESID 36 (K): HA 4.834 4.834 4.752 0.082 RESID 36 (K): C 174.470 174.470 174.601 -0.131 RESID 36 (K): CA 55.514 55.514 55.594 -0.080 RESID 36 (K): CB 35.770 35.770 34.381 1.389 RESID 36 (K): H 7.762 7.762 8.170 -0.408 RESID 37 (V): N 121.764 121.764 127.339 -5.575 RESID 37 (V): HA 5.266 5.266 4.975 0.291 RESID 37 (V): C 175.070 175.070 174.845 0.225 RESID 37 (V): CA 60.287 60.287 61.042 -0.755 RESID 37 (V): CB 35.927 35.927 33.801 2.126 RESID 37 (V): H 8.541 8.541 8.810 -0.269 RESID 38 (H): N 126.146 126.146 128.973 -2.827 RESID 38 (H): HA 5.033 5.033 4.956 0.077 RESID 38 (H): C 173.255 173.255 173.876 -0.621 RESID 38 (H): CA 55.786 55.786 54.188 1.598 RESID 38 (H): CB 33.911 33.911 32.078 1.833 RESID 38 (H): H 9.657 9.657 9.703 -0.046 RESID 39 (T): N 124.391 124.391 122.616 1.775 RESID 39 (T): HA 5.156 5.156 4.835 0.321 RESID 39 (T): C 173.060 173.060 173.313 -0.253 RESID 39 (T): CA 61.560 61.560 62.140 -0.580 RESID 39 (T): CB 70.687 70.687 69.957 0.730 RESID 39 (T): H 8.409 8.409 8.419 -0.010 RESID 40 (V): N 125.985 125.985 125.845 0.140 RESID 40 (V): HA 3.942 3.942 4.148 -0.206 RESID 40 (V): C 174.674 174.674 174.167 0.507 RESID 40 (V): CA 60.322 60.322 61.243 -0.921 RESID 40 (V): CB 34.328 34.328 34.921 -0.593 RESID 40 (V): H 9.401 9.401 9.083 0.318 RESID 41 (V): N 129.778 129.778 128.736 1.042 RESID 41 (V): HA 3.976 3.976 4.155 -0.179 RESID 41 (V): C 179.340 179.340 176.984 2.356 RESID 41 (V): CA 63.698 63.698 61.907 1.791 RESID 41 (V): CB 30.943 30.943 30.554 0.389 RESID 41 (V): H 9.037 9.037 8.994 0.043 RESID 42 (L): N 130.014 130.014 129.945 0.069 RESID 42 (L): HA 3.942 3.942 3.952 -0.010 RESID 42 (L): C 176.077 176.077 177.823 -1.746 RESID 42 (L): CA 58.613 58.613 58.405 0.208 RESID 42 (L): CB 40.702 40.702 40.674 0.028 RESID 42 (L): H 9.191 9.191 8.462 0.729 RESID 43 (S): N 109.688 109.688 110.969 -1.281 RESID 43 (S): HA 3.910 3.910 3.714 0.196 RESID 43 (S): C 175.364 175.364 176.218 -0.854 RESID 43 (S): CA 59.565 59.565 60.706 -1.141 RESID 43 (S): CB 61.202 61.202 62.830 -1.628 RESID 43 (S): H 6.970 6.970 8.069 -1.099 RESID 44 (T): N 110.354 110.354 114.502 -4.148 RESID 44 (T): HA 4.501 4.501 4.207 0.294 RESID 44 (T): C 173.394 173.394 174.743 -1.349 RESID 44 (T): CA 62.031 62.031 63.813 -1.782 RESID 44 (T): CB 69.800 69.800 68.813 0.987 RESID 44 (T): H 7.654 7.654 7.661 -0.007 RESID 45 (I): N 120.858 120.858 122.761 -1.903 RESID 45 (I): HA 4.303 4.303 4.334 -0.031 RESID 45 (I): C 173.755 173.755 176.322 -2.567 RESID 45 (I): CA 57.813 57.813 60.353 -2.540 RESID 45 (I): CB 36.420 36.420 36.497 -0.077 RESID 45 (I): H 7.092 7.092 7.353 -0.261 RESID 46 (D): N 126.504 126.504 130.645 -4.141 RESID 46 (D): HA 4.711 4.711 4.541 0.170 RESID 46 (D): C 175.349 175.349 175.593 -0.244 RESID 46 (D): CA 54.768 54.768 56.687 -1.919 RESID 46 (D): CB 44.576 44.576 42.215 2.361 RESID 46 (D): H 9.336 9.336 9.046 0.290 RESID 47 (K): N 111.972 111.972 116.236 -4.264 RESID 47 (K): HA 4.777 4.777 4.798 -0.021 RESID 47 (K): C 172.777 172.777 174.290 -1.513 RESID 47 (K): CA 54.606 54.606 54.295 0.311 RESID 47 (K): CB 36.723 36.723 36.225 0.498 RESID 47 (K): H 7.548 7.548 8.040 -0.492 RESID 48 (L): N 123.104 123.104 124.211 -1.107 RESID 48 (L): HA 5.144 5.144 5.106 0.038 RESID 48 (L): C 174.786 174.786 175.951 -1.165 RESID 48 (L): CA 53.158 53.158 53.392 -0.235 RESID 48 (L): CB 45.152 45.152 45.020 0.132 RESID 48 (L): H 8.943 8.943 8.529 0.414 RESID 49 (Q): N 121.369 121.369 122.932 -1.563 RESID 49 (Q): HA 5.300 5.300 4.763 0.537 RESID 49 (Q): C 174.555 174.555 174.334 0.221 RESID 49 (Q): CA 53.453 53.453 53.489 -0.036 RESID 49 (Q): CB 33.725 33.725 32.887 0.838 RESID 49 (Q): H 9.206 9.206 8.971 0.235 RESID 50 (A): N 122.404 122.404 122.966 -0.562 RESID 50 (A): HA 5.744 5.744 5.215 0.529 RESID 50 (A): C 176.893 176.893 176.207 0.686 RESID 50 (A): CA 50.451 50.451 51.100 -0.649 RESID 50 (A): CB 24.228 24.228 22.107 2.121 RESID 50 (A): H 9.183 9.183 8.239 0.944 RESID 51 (T): N 112.947 112.947 114.854 -1.907 RESID 51 (T): HA 4.551 4.551 4.367 0.184 RESID 51 (T): CA 59.100 59.100 61.717 -2.617 RESID 51 (T): CB 67.909 67.909 68.340 -0.431 RESID 51 (T): H 8.251 8.251 8.476 -0.225 RESID 52 (P): HA 4.528 4.528 4.512 0.016 RESID 52 (P): C 178.237 178.237 177.341 0.896 RESID 52 (P): CA 62.403 62.403 62.703 -0.300 RESID 52 (P): CB 32.651 32.651 32.435 0.216 RESID 53 (A): N 125.719 125.719 122.934 2.785 RESID 53 (A): HA 4.046 4.046 4.147 -0.101 RESID 53 (A): C 177.483 177.483 178.508 -1.025 RESID 53 (A): CA 54.810 54.810 54.294 0.516 RESID 53 (A): CB 18.059 18.059 18.691 -0.632 RESID 53 (A): H 8.977 8.977 8.468 0.509 RESID 54 (S): N 107.182 107.182 111.877 -4.695 RESID 54 (S): HA 4.243 4.243 4.348 -0.105 RESID 54 (S): C 174.749 174.749 174.654 0.095 RESID 54 (S): CA 58.017 58.017 58.699 -0.682 RESID 54 (S): CB 62.948 62.948 63.280 -0.332 RESID 54 (S): H 7.580 7.580 8.169 -0.589 RESID 55 (S): N 117.153 117.153 116.295 0.858 RESID 55 (S): HA 4.475 4.475 4.420 0.055 RESID 55 (S): C 174.748 174.748 174.553 0.195 RESID 55 (S): CA 57.377 57.377 58.124 -0.747 RESID 55 (S): CB 63.926 63.926 64.192 -0.266 RESID 55 (S): H 7.638 7.638 7.573 0.065 RESID 56 (E): N 124.695 124.695 124.049 0.646 RESID 56 (E): HA 4.158 4.158 4.344 -0.186 RESID 56 (E): C 177.700 177.700 176.475 1.225 RESID 56 (E): CA 57.709 57.709 57.047 0.662 RESID 56 (E): CB 29.609 29.609 29.557 0.052 RESID 56 (E): H 8.849 8.849 8.673 0.176 RESID 57 (K): N 119.271 119.271 118.688 0.583 RESID 57 (K): HA 4.279 4.279 4.784 -0.505 RESID 57 (K): C 175.724 175.724 175.145 0.579 RESID 57 (K): CA 55.936 55.936 53.990 1.946 RESID 57 (K): CB 33.696 33.696 34.729 -1.033 RESID 57 (K): H 8.131 8.131 7.624 0.507 RESID 58 (M): N 123.812 123.812 118.576 5.236 RESID 58 (M): HA 4.300 4.300 5.118 -0.818 RESID 58 (M): C 173.986 173.986 175.359 -1.373 RESID 58 (M): CA 55.182 55.182 53.721 1.461 RESID 58 (M): CB 35.153 35.153 32.535 2.618 RESID 58 (M): H 8.852 8.852 8.750 0.102 RESID 59 (M): N 120.577 120.577 119.902 0.675 RESID 59 (M): HA 5.867 5.867 5.013 0.854 RESID 59 (M): C 174.295 174.295 173.703 0.592 RESID 59 (M): CA 54.993 54.993 55.525 -0.532 RESID 59 (M): CB 39.392 39.392 38.019 1.373 RESID 59 (M): H 8.398 8.398 8.401 -0.003 RESID 60 (L): N 118.074 118.074 119.322 -1.248 RESID 60 (L): HA 5.605 5.605 5.336 0.269 RESID 60 (L): C 175.431 175.431 175.330 0.101 RESID 60 (L): CA 53.228 53.228 54.068 -0.840 RESID 60 (L): CB 47.564 47.564 47.169 0.395 RESID 60 (L): H 9.111 9.111 9.137 -0.026 RESID 61 (R): N 121.153 121.153 121.857 -0.704 RESID 61 (R): HA 5.424 5.424 4.622 0.802 RESID 61 (R): C 173.401 173.401 174.205 -0.804 RESID 61 (R): CA 54.871 54.871 55.688 -0.817 RESID 61 (R): CB 35.008 35.008 33.458 1.550 RESID 61 (R): H 9.304 9.304 9.020 0.284 RESID 62 (L): N 126.808 126.808 129.425 -2.617 RESID 62 (L): HA 5.084 5.084 4.866 0.218 RESID 62 (L): C 175.411 175.411 175.834 -0.423 RESID 62 (L): CA 54.627 54.627 54.251 0.376 RESID 62 (L): CB 43.161 43.161 43.715 -0.554 RESID 62 (L): H 9.276 9.276 9.033 0.243 RESID 63 (I): N 123.262 123.262 124.578 -1.316 RESID 63 (I): HA 4.629 4.629 4.208 0.421 RESID 63 (I): C 176.350 176.350 175.564 0.786 RESID 63 (I): CA 59.694 59.694 58.996 0.698 RESID 63 (I): CB 38.320 38.320 36.490 1.830 RESID 63 (I): H 8.953 8.953 9.183 -0.230 RESID 64 (G): N 115.430 115.430 115.198 0.232 RESID 64 (G): C 172.416 172.416 173.643 -1.227 RESID 64 (G): CA 45.534 45.534 44.211 1.323 RESID 64 (G): H 9.350 9.350 8.285 1.065 RESID 65 (K): N 119.208 119.208 123.273 -4.065 RESID 65 (K): HA 4.295 4.295 4.173 0.122 RESID 65 (K): C 177.456 177.456 176.428 1.028 RESID 65 (K): CA 56.530 56.530 57.057 -0.527 RESID 65 (K): CB 34.380 34.380 33.010 1.370 RESID 65 (K): H 8.333 8.333 8.819 -0.486 RESID 66 (V): N 122.256 122.256 123.166 -0.910 RESID 66 (V): HA 4.058 4.058 4.097 -0.039 RESID 66 (V): C 175.216 175.216 175.591 -0.375 RESID 66 (V): CA 62.123 62.123 61.199 0.924 RESID 66 (V): CB 33.178 33.178 34.270 -1.091 RESID 66 (V): H 8.641 8.641 8.101 0.540 RESID 67 (D): N 125.523 125.523 127.027 -1.504 RESID 67 (D): HA 4.702 4.702 4.669 0.033 RESID 67 (D): C 176.603 176.603 176.528 0.075 RESID 67 (D): CA 53.140 53.140 54.259 -1.119 RESID 67 (D): CB 40.986 40.986 40.495 0.491 RESID 67 (D): H 8.449 8.449 8.515 -0.066 RESID 68 (E): N 124.359 124.359 125.088 -0.729 RESID 68 (E): HA 4.090 4.090 4.331 -0.241 RESID 68 (E): C 177.363 177.363 177.235 0.128 RESID 68 (E): CA 57.723 57.723 56.500 1.223 RESID 68 (E): CB 29.524 29.524 29.512 0.012 RESID 68 (E): H 8.744 8.744 8.308 0.436 RESID 69 (S): N 115.431 115.431 115.385 0.046 RESID 69 (S): HA 4.323 4.323 4.242 0.081 RESID 69 (S): C 175.174 175.174 174.806 0.368 RESID 69 (S): CA 60.092 60.092 60.149 -0.057 RESID 69 (S): CB 63.269 63.269 63.587 -0.318 RESID 69 (S): H 8.489 8.489 8.235 0.254 RESID 70 (K): N 121.620 121.620 119.389 2.231 RESID 70 (K): HA 4.402 4.402 4.513 -0.111 RESID 70 (K): C 176.113 176.113 175.077 1.036 RESID 70 (K): CA 55.327 55.327 55.026 0.301 RESID 70 (K): CB 32.469 32.469 34.648 -2.179 RESID 70 (K): H 7.674 7.674 7.404 0.270 RESID 71 (K): N 120.790 120.790 122.800 -2.010 RESID 71 (K): HA 4.401 4.401 4.204 0.197 RESID 71 (K): C 176.082 176.082 177.049 -0.967 RESID 71 (K): CA 56.618 56.618 56.416 0.202 RESID 71 (K): CB 33.219 33.219 32.716 0.503 RESID 71 (K): H 7.706 7.706 8.401 -0.695 RESID 72 (R): N 121.972 121.972 122.641 -0.669 RESID 72 (R): HA 4.585 4.585 4.208 0.377 RESID 72 (R): C 175.131 175.131 175.182 -0.051 RESID 72 (R): CA 54.971 54.971 56.586 -1.615 RESID 72 (R): CB 32.338 32.338 31.165 1.173 RESID 72 (R): H 8.414 8.414 8.359 0.055 RESID 73 (K): N 121.176 121.176 118.593 2.583 RESID 73 (K): HA 4.915 4.915 4.769 0.146 RESID 73 (K): C 176.935 176.935 175.017 1.918 RESID 73 (K): CA 55.273 55.273 54.919 0.354 RESID 73 (K): CB 34.561 34.561 35.131 -0.570 RESID 73 (K): H 8.386 8.386 8.306 0.080 RESID 74 (D): N 122.023 122.023 121.191 0.832 RESID 74 (D): HA 4.642 4.642 4.623 0.019 RESID 74 (D): C 177.387 177.387 177.732 -0.345 RESID 74 (D): CA 52.817 52.817 53.855 -1.038 RESID 74 (D): CB 40.969 40.969 42.988 -2.019 RESID 74 (D): H 8.575 8.575 9.181 -0.606 RESID 75 (N): N 116.185 116.185 117.290 -1.105 RESID 75 (N): HA 4.527 4.527 4.482 0.045 RESID 75 (N): C 175.911 175.911 175.803 0.108 RESID 75 (N): CA 54.797 54.797 55.234 -0.438 RESID 75 (N): CB 38.208 38.208 38.519 -0.311 RESID 75 (N): H 8.419 8.419 8.566 -0.147 RESID 76 (E): N 118.907 118.907 116.566 2.341 RESID 76 (E): HA 4.378 4.378 4.318 0.060 RESID 76 (E): C 176.475 176.475 176.412 0.063 RESID 76 (E): CA 56.177 56.177 56.462 -0.285 RESID 76 (E): CB 30.076 30.076 29.753 0.323 RESID 76 (E): H 8.154 8.154 8.302 -0.148 RESID 77 (G): N 108.004 108.004 108.767 -0.763 RESID 77 (G): C 174.155 174.155 173.904 0.251 RESID 77 (G): CA 45.230 45.230 45.077 0.153 RESID 77 (G): H 8.094 8.094 7.927 0.167 RESID 78 (N): N 119.879 119.879 117.850 2.029 RESID 78 (N): HA 4.723 4.723 4.682 0.041 RESID 78 (N): C 174.939 174.939 174.561 0.378 RESID 78 (N): CA 52.930 52.930 53.551 -0.621 RESID 78 (N): CB 39.047 39.047 39.053 -0.006 RESID 78 (N): H 8.560 8.560 8.220 0.340 RESID 79 (E): N 121.609 121.609 116.200 5.409 RESID 79 (E): HA 4.475 4.475 4.727 -0.252 RESID 79 (E): C 176.208 176.208 174.455 1.753 RESID 79 (E): CA 56.618 56.618 55.578 1.040 RESID 79 (E): CB 30.573 30.573 31.544 -0.971 RESID 79 (E): H 8.679 8.679 7.948 0.731 RESID 80 (V): N 123.870 123.870 121.276 2.594 RESID 80 (V): HA 4.252 4.252 4.427 -0.175 RESID 80 (V): C 175.435 175.435 174.186 1.249 RESID 80 (V): CA 61.361 61.361 61.148 0.213 RESID 80 (V): CB 33.633 33.633 35.269 -1.636 RESID 80 (V): H 8.580 8.580 8.849 -0.269 RESID 81 (V): N 126.420 126.420 123.520 2.900 RESID 81 (V): HA 4.418 4.418 4.460 -0.042 RESID 81 (V): CA 59.626 59.626 58.203 1.423 RESID 81 (V): CB 33.062 33.062 33.141 -0.079 RESID 81 (V): H 8.402 8.402 8.302 0.100 RESID 82 (P): HA 4.417 4.417 4.580 -0.163 RESID 82 (P): C 175.972 175.972 175.585 0.387 RESID 82 (P): CA 62.565 62.565 62.531 0.034 RESID 82 (P): CB 32.251 32.251 32.415 -0.164 RESID 83 (K): N 121.636 121.636 124.308 -2.672 RESID 83 (K): HA 4.536 4.536 4.451 0.085 RESID 83 (K): CA 53.798 53.798 54.295 -0.497 RESID 83 (K): CB 32.409 32.409 32.659 -0.250 RESID 83 (K): H 8.294 8.294 8.313 -0.019 RESID 84 (P): HA 4.284 4.284 4.361 -0.077 RESID 84 (P): C 176.764 176.764 175.739 1.025 RESID 84 (P): CA 62.493 62.493 62.871 -0.378 RESID 84 (P): CB 32.655 32.655 31.995 0.660 RESID 85 (Q): N 121.416 121.416 123.007 -1.591 RESID 85 (Q): HA 4.132 4.132 4.165 -0.033 RESID 85 (Q): C 174.852 174.852 174.867 -0.015 RESID 85 (Q): CA 56.060 56.060 55.425 0.635 RESID 85 (Q): CB 29.855 29.855 28.445 1.410 RESID 85 (Q): H 8.452 8.452 8.598 -0.146 RESID 86 (R): N 120.936 120.936 124.359 -3.423 RESID 86 (R): HA 5.172 5.172 4.605 0.567 RESID 86 (R): C 174.992 174.992 175.188 -0.196 RESID 86 (R): CA 54.402 54.402 53.748 0.653 RESID 86 (R): CB 33.429 33.429 32.959 0.470 RESID 86 (R): H 8.250 8.250 8.148 0.102 RESID 87 (H): N 120.565 120.565 120.925 -0.360 RESID 87 (H): HA 4.709 4.709 4.823 -0.114 RESID 87 (H): C 173.682 173.682 173.038 0.644 RESID 87 (H): CA 54.309 54.309 54.468 -0.159 RESID 87 (H): CB 33.219 33.219 30.737 2.482 RESID 87 (H): H 8.640 8.640 8.840 -0.200 RESID 88 (M): N 126.604 126.604 124.133 2.471 RESID 88 (M): HA 5.314 5.314 4.382 0.932 RESID 88 (M): C 173.456 173.456 173.663 -0.207 RESID 88 (M): CA 54.846 54.846 54.110 0.736 RESID 88 (M): CB 35.530 35.530 34.218 1.312 RESID 88 (M): H 8.732 8.732 8.637 0.095 RESID 89 (F): N 122.330 122.330 124.685 -2.355 RESID 89 (F): HA 5.204 5.204 5.149 0.055 RESID 89 (F): C 174.358 174.358 174.878 -0.520 RESID 89 (F): CA 56.393 56.393 55.149 1.244 RESID 89 (F): CB 44.121 44.121 39.964 4.157 RESID 89 (F): H 9.010 9.010 8.235 0.775 RESID 90 (S): N 116.015 116.015 118.590 -2.575 RESID 90 (S): HA 5.688 5.688 4.693 0.995 RESID 90 (S): C 173.008 173.008 173.457 -0.449 RESID 90 (S): CA 56.662 56.662 58.549 -1.887 RESID 90 (S): CB 64.633 64.633 63.441 1.192 RESID 90 (S): H 8.668 8.668 9.080 -0.412 RESID 91 (F): N 120.694 120.694 123.530 -2.836 RESID 91 (F): HA 4.891 4.891 4.858 0.033 RESID 91 (F): C 174.404 174.404 176.487 -2.083 RESID 91 (F): CA 57.407 57.407 57.531 -0.124 RESID 91 (F): CB 43.362 43.362 42.484 0.878 RESID 91 (F): H 9.034 9.034 7.905 1.129 RESID 92 (N): N 115.828 115.828 116.321 -0.493 RESID 92 (N): HA 5.091 5.091 4.881 0.210 RESID 92 (N): C 174.806 174.806 174.058 0.748 RESID 92 (N): CA 52.209 52.209 53.503 -1.294 RESID 92 (N): CB 39.968 39.968 40.581 -0.613 RESID 92 (N): H 9.124 9.124 9.074 0.050 RESID 93 (N): N 118.291 118.291 118.098 0.193 RESID 93 (N): HA 4.896 4.896 4.864 0.032 RESID 93 (N): C 174.500 174.500 175.103 -0.603 RESID 93 (N): CA 52.983 52.983 52.160 0.823 RESID 93 (N): CB 41.935 41.935 40.646 1.289 RESID 93 (N): H 7.272 7.272 7.935 -0.663 RESID 94 (R): N 128.964 128.964 125.211 3.753 RESID 94 (R): HA 3.862 3.862 4.148 -0.286 RESID 94 (R): C 176.714 176.714 177.749 -1.035 RESID 94 (R): CA 59.161 59.161 58.617 0.544 RESID 94 (R): CB 30.096 30.096 29.963 0.133 RESID 94 (R): H 9.319 9.319 8.942 0.377 RESID 95 (T): N 115.620 115.620 116.997 -1.377 RESID 95 (T): HA 4.022 4.022 4.082 -0.060 RESID 95 (T): C 176.610 176.610 176.319 0.291 RESID 95 (T): CA 66.333 66.333 66.908 -0.575 RESID 95 (T): CB 68.284 68.284 68.589 -0.305 RESID 95 (T): H 7.997 7.997 7.901 0.096 RESID 96 (V): N 121.797 121.797 122.444 -0.647 RESID 96 (V): HA 3.769 3.769 3.321 0.448 RESID 96 (V): C 177.458 177.458 177.466 -0.008 RESID 96 (V): CA 66.023 66.023 66.865 -0.842 RESID 96 (V): CB 32.228 32.228 31.286 0.942 RESID 96 (V): H 7.590 7.590 8.702 -1.112 RESID 97 (M): N 117.351 117.351 116.181 1.170 RESID 97 (M): HA 2.326 2.326 3.725 -1.399 RESID 97 (M): C 177.129 177.129 177.613 -0.484 RESID 97 (M): CA 59.601 59.601 58.599 1.002 RESID 97 (M): CB 32.599 32.599 31.915 0.684 RESID 97 (M): H 7.324 7.324 7.642 -0.318 RESID 98 (D): N 118.005 118.005 120.779 -2.774 RESID 98 (D): HA 4.307 4.307 4.315 -0.008 RESID 98 (D): C 178.760 178.760 178.221 0.539 RESID 98 (D): CA 57.695 57.695 57.610 0.085 RESID 98 (D): CB 39.793 39.793 40.971 -1.178 RESID 98 (D): H 8.703 8.703 7.864 0.839 RESID 99 (N): N 120.289 120.289 118.574 1.715 RESID 99 (N): HA 4.475 4.475 4.559 -0.084 RESID 99 (N): C 178.049 178.049 178.117 -0.068 RESID 99 (N): CA 56.120 56.120 55.854 0.266 RESID 99 (N): CB 38.484 38.484 38.451 0.033 RESID 99 (N): H 8.102 8.102 8.086 0.016 RESID 100 (I): N 121.008 121.008 121.940 -0.932 RESID 100 (I): HA 3.632 3.632 3.729 -0.097 RESID 100 (I): C 177.363 177.363 178.074 -0.711 RESID 100 (I): CA 62.735 62.735 64.514 -1.779 RESID 100 (I): CB 35.716 35.716 36.861 -1.145 RESID 100 (I): H 8.029 8.029 8.597 -0.568 RESID 101 (K): N 120.688 120.688 120.655 0.033 RESID 101 (K): HA 3.660 3.660 3.988 -0.328 RESID 101 (K): C 177.135 177.135 178.812 -1.677 RESID 101 (K): CA 60.407 60.407 60.110 0.297 RESID 101 (K): CB 32.896 32.896 32.607 0.289 RESID 101 (K): H 8.905 8.905 8.368 0.537 RESID 102 (M): N 116.315 116.315 115.548 0.767 RESID 102 (M): HA 4.217 4.217 4.371 -0.154 RESID 102 (M): C 178.914 178.914 178.472 0.442 RESID 102 (M): CA 58.524 58.524 57.929 0.595 RESID 102 (M): CB 32.514 32.514 31.650 0.864 RESID 102 (M): H 8.051 8.051 7.952 0.099 RESID 103 (T): N 118.115 118.115 118.035 0.080 RESID 103 (T): HA 4.072 4.072 3.837 0.235 RESID 103 (T): C 176.381 176.381 176.573 -0.192 RESID 103 (T): CA 66.307 66.307 67.331 -1.024 RESID 103 (T): CB 67.872 67.872 68.578 -0.705 RESID 103 (T): H 7.707 7.707 7.814 -0.107 RESID 104 (L): N 119.344 119.344 121.624 -2.280 RESID 104 (L): HA 3.867 3.867 3.965 -0.098 RESID 104 (L): C 178.001 178.001 178.851 -0.850 RESID 104 (L): CA 58.007 58.007 58.278 -0.271 RESID 104 (L): CB 42.747 42.747 41.521 1.226 RESID 104 (L): H 8.535 8.535 8.011 0.524 RESID 105 (Q): N 118.941 118.941 117.897 1.044 RESID 105 (Q): HA 3.921 3.921 3.901 0.020 RESID 105 (Q): C 178.769 178.769 178.729 0.040 RESID 105 (Q): CA 59.332 59.332 59.496 -0.164 RESID 105 (Q): CB 28.215 28.215 28.287 -0.072 RESID 105 (Q): H 8.671 8.671 8.252 0.419 RESID 106 (Q): N 118.101 118.101 117.469 0.632 RESID 106 (Q): HA 4.001 4.001 4.135 -0.134 RESID 106 (Q): C 178.531 178.531 177.815 0.716 RESID 106 (Q): CA 58.720 58.720 58.341 0.379 RESID 106 (Q): CB 28.497 28.497 28.377 0.121 RESID 106 (Q): H 7.584 7.584 7.968 -0.384 RESID 107 (I): N 120.124 120.124 118.487 1.637 RESID 107 (I): HA 3.468 3.468 3.946 -0.478 RESID 107 (I): C 177.495 177.495 177.959 -0.464 RESID 107 (I): CA 65.381 65.381 64.337 1.044 RESID 107 (I): CB 39.171 39.171 38.749 0.422 RESID 107 (I): H 7.810 7.810 7.966 -0.156 RESID 108 (I): N 117.537 117.537 121.318 -3.781 RESID 108 (I): HA 3.779 3.779 3.783 -0.004 RESID 108 (I): C 179.098 179.098 178.617 0.481 RESID 108 (I): CA 65.498 65.498 65.574 -0.076 RESID 108 (I): CB 38.179 38.179 37.494 0.685 RESID 108 (I): H 8.760 8.760 8.507 0.253 RESID 109 (S): N 114.087 114.087 114.970 -0.883 RESID 109 (S): HA 4.195 4.195 4.092 0.103 RESID 109 (S): C 176.243 176.243 176.170 0.073 RESID 109 (S): CA 61.703 61.703 61.384 0.319 RESID 109 (S): CB 62.813 62.813 63.124 -0.311 RESID 109 (S): H 7.846 7.846 8.370 -0.524 RESID 110 (R): N 121.134 121.134 120.305 0.829 RESID 110 (R): HA 4.134 4.134 4.092 0.042 RESID 110 (R): C 178.622 178.622 177.383 1.239 RESID 110 (R): CA 58.494 58.494 58.676 -0.182 RESID 110 (R): CB 29.869 29.869 29.913 -0.044 RESID 110 (R): H 7.529 7.529 7.669 -0.140 RESID 111 (Y): N 117.237 117.237 117.600 -0.363 RESID 111 (Y): HA 4.750 4.750 4.489 0.261 RESID 111 (Y): C 177.148 177.148 177.360 -0.212 RESID 111 (Y): CA 57.885 57.885 60.889 -3.004 RESID 111 (Y): CB 37.510 37.510 39.362 -1.852 RESID 111 (Y): H 7.495 7.495 7.766 -0.271 RESID 112 (K): N 120.835 120.835 119.698 1.137 RESID 112 (K): HA 4.324 4.324 4.148 0.176 RESID 112 (K): C 177.413 177.413 177.337 0.076 RESID 112 (K): CA 57.658 57.658 59.013 -1.355 RESID 112 (K): CB 32.803 32.803 32.099 0.704 RESID 112 (K): H 7.779 7.779 8.418 -0.639 RESID 113 (D): N 120.460 120.460 118.470 1.990 RESID 113 (D): HA 4.628 4.628 4.528 0.100 RESID 113 (D): C 176.557 176.557 176.549 0.008 RESID 113 (D): CA 54.538 54.538 55.376 -0.838 RESID 113 (D): CB 41.120 41.120 41.114 0.006 RESID 113 (D): H 8.220 8.220 7.982 0.238 RESID 114 (A): N 123.641 123.641 121.029 2.612 RESID 114 (A): HA 4.340 4.340 4.346 -0.006 RESID 114 (A): C 177.969 177.969 177.854 0.115 RESID 114 (A): CA 52.968 52.968 52.337 0.631 RESID 114 (A): CB 19.190 19.190 20.157 -0.967 RESID 114 (A): H 8.021 8.021 7.381 0.640 N HA C CA CB H RESID 3 (H): ----- -0.083 -0.285 -0.416 1.273 ----- RESID 4 (S): 2.317 0.305 0.802 -0.418 -0.658 0.307 RESID 5 (G): 0.747 ----- -1.354 -0.235 ----- -0.267 RESID 6 (A): 1.326 0.324 0.586 0.399 -0.161 0.036 RESID 7 (A): -6.336 -0.200 0.408 2.009 1.973 0.663 RESID 8 (I): 4.198 0.029 0.701 -0.648 0.593 0.326 RESID 9 (F): -0.143 -0.514 -0.666 0.661 -0.570 -0.522 RESID 10 (E): -1.361 -0.501 0.062 0.077 -0.319 0.089 RESID 11 (K): -6.528 -0.541 -0.033 1.403 -1.460 -0.500 RESID 12 (V): 2.352 0.115 0.382 1.373 0.201 0.671 RESID 13 (S): -1.582 0.030 0.834 0.919 0.205 -0.025 RESID 14 (G): -1.660 ----- 0.394 1.909 ----- -0.682 RESID 15 (I): 4.468 0.385 1.179 0.443 -0.029 0.205 RESID 16 (I): 4.157 0.308 -0.699 0.287 -0.415 0.709 RESID 17 (A): -3.076 0.014 -0.275 0.933 0.687 0.378 RESID 18 (I): -3.989 0.206 -1.265 -0.500 0.931 0.175 RESID 19 (N): 2.147 0.040 0.851 -0.211 -1.981 0.228 RESID 20 (E): -2.951 0.052 0.733 -0.420 0.567 0.193 RESID 21 (D): -1.061 -0.139 -0.232 1.454 -1.290 0.299 RESID 22 (V): -6.087 0.060 -2.051 -1.262 0.404 -0.707 RESID 23 (S): -3.308 0.175 ----- -3.532 2.640 -0.310 RESID 24 (P): ----- 0.451 -1.663 -0.662 2.920 ----- RESID 25 (A): -5.482 0.387 -0.785 -0.922 1.069 -0.414 RESID 26 (E): -8.855 -0.300 -0.218 -0.178 0.396 -0.818 RESID 27 (L): -3.299 -0.099 -0.515 0.599 0.365 -0.349 RESID 28 (T): -0.203 0.601 -0.494 -1.147 1.730 0.610 RESID 29 (W): -2.281 0.346 -0.386 -0.374 1.393 -0.031 RESID 30 (R): -4.562 -0.108 -0.559 -0.330 0.455 -1.307 RESID 31 (S): -4.477 0.756 0.637 -0.444 0.675 -0.694 RESID 32 (T): 0.519 0.012 -0.390 -0.754 -0.227 0.216 RESID 33 (D): -1.035 0.137 -0.047 -0.903 0.333 -0.176 RESID 34 (G): 2.877 ----- -0.780 -0.112 ----- 0.025 RESID 35 (D): -2.613 -0.207 -0.453 -0.142 -1.356 0.037 RESID 36 (K): -1.117 0.082 -0.131 -0.080 1.389 -0.408 RESID 37 (V): -5.575 0.291 0.225 -0.755 2.126 -0.269 RESID 38 (H): -2.827 0.077 -0.621 1.598 1.833 -0.046 RESID 39 (T): 1.775 0.321 -0.253 -0.580 0.730 -0.010 RESID 40 (V): 0.140 -0.206 0.507 -0.921 -0.593 0.318 RESID 41 (V): 1.042 -0.179 2.356 1.791 0.389 0.043 RESID 42 (L): 0.069 -0.010 -1.746 0.208 0.028 0.729 RESID 43 (S): -1.281 0.196 -0.854 -1.141 -1.628 -1.099 RESID 44 (T): -4.148 0.294 -1.349 -1.782 0.987 -0.007 RESID 45 (I): -1.903 -0.031 -2.567 -2.540 -0.077 -0.261 RESID 46 (D): -4.141 0.170 -0.244 -1.919 2.361 0.290 RESID 47 (K): -4.264 -0.021 -1.513 0.311 0.498 -0.492 RESID 48 (L): -1.107 0.038 -1.165 -0.235 0.132 0.414 RESID 49 (Q): -1.563 0.537 0.221 -0.036 0.838 0.235 RESID 50 (A): -0.562 0.529 0.686 -0.649 2.121 0.944 RESID 51 (T): -1.907 0.184 ----- -2.617 -0.431 -0.225 RESID 52 (P): ----- 0.016 0.896 -0.300 0.216 ----- RESID 53 (A): 2.785 -0.101 -1.025 0.516 -0.632 0.509 RESID 54 (S): -4.695 -0.105 0.095 -0.682 -0.332 -0.589 RESID 55 (S): 0.858 0.055 0.195 -0.747 -0.266 0.065 RESID 56 (E): 0.646 -0.186 1.225 0.662 0.052 0.176 RESID 57 (K): 0.583 -0.505 0.579 1.946 -1.033 0.507 RESID 58 (M): 5.236 -0.818 -1.373 1.461 2.618 0.102 RESID 59 (M): 0.675 0.854 0.592 -0.532 1.373 -0.003 RESID 60 (L): -1.248 0.269 0.101 -0.840 0.395 -0.026 RESID 61 (R): -0.704 0.802 -0.804 -0.817 1.550 0.284 RESID 62 (L): -2.617 0.218 -0.423 0.376 -0.554 0.243 RESID 63 (I): -1.316 0.421 0.786 0.698 1.830 -0.230 RESID 64 (G): 0.232 ----- -1.227 1.323 ----- 1.065 RESID 65 (K): -4.065 0.122 1.028 -0.527 1.370 -0.486 RESID 66 (V): -0.910 -0.039 -0.375 0.924 -1.091 0.540 RESID 67 (D): -1.504 0.033 0.075 -1.119 0.491 -0.066 RESID 68 (E): -0.729 -0.241 0.128 1.223 0.012 0.436 RESID 69 (S): 0.046 0.081 0.368 -0.057 -0.318 0.254 RESID 70 (K): 2.231 -0.111 1.036 0.301 -2.179 0.270 RESID 71 (K): -2.010 0.197 -0.967 0.202 0.503 -0.695 RESID 72 (R): -0.669 0.377 -0.051 -1.615 1.173 0.055 RESID 73 (K): 2.583 0.146 1.918 0.354 -0.570 0.080 RESID 74 (D): 0.832 0.019 -0.345 -1.038 -2.019 -0.606 RESID 75 (N): -1.105 0.045 0.108 -0.438 -0.311 -0.147 RESID 76 (E): 2.341 0.060 0.063 -0.285 0.323 -0.148 RESID 77 (G): -0.763 ----- 0.251 0.153 ----- 0.167 RESID 78 (N): 2.029 0.041 0.378 -0.621 -0.006 0.340 RESID 79 (E): 5.409 -0.252 1.753 1.040 -0.971 0.731 RESID 80 (V): 2.594 -0.175 1.249 0.213 -1.636 -0.269 RESID 81 (V): 2.900 -0.042 ----- 1.423 -0.079 0.100 RESID 82 (P): ----- -0.163 0.387 0.034 -0.164 ----- RESID 83 (K): -2.672 0.085 ----- -0.497 -0.250 -0.019 RESID 84 (P): ----- -0.077 1.025 -0.378 0.660 ----- RESID 85 (Q): -1.591 -0.033 -0.015 0.635 1.410 -0.146 RESID 86 (R): -3.423 0.567 -0.196 0.653 0.470 0.102 RESID 87 (H): -0.360 -0.114 0.644 -0.159 2.482 -0.200 RESID 88 (M): 2.471 0.932 -0.207 0.736 1.312 0.095 RESID 89 (F): -2.355 0.055 -0.520 1.244 4.157 0.775 RESID 90 (S): -2.575 0.995 -0.449 -1.887 1.192 -0.412 RESID 91 (F): -2.836 0.033 -2.083 -0.124 0.878 1.129 RESID 92 (N): -0.493 0.210 0.748 -1.294 -0.613 0.050 RESID 93 (N): 0.193 0.032 -0.603 0.823 1.289 -0.663 RESID 94 (R): 3.753 -0.286 -1.035 0.544 0.133 0.377 RESID 95 (T): -1.377 -0.060 0.291 -0.575 -0.305 0.096 RESID 96 (V): -0.647 0.448 -0.008 -0.842 0.942 -1.112 RESID 97 (M): 1.170 -1.399 -0.484 1.002 0.684 -0.318 RESID 98 (D): -2.774 -0.008 0.539 0.085 -1.178 0.839 RESID 99 (N): 1.715 -0.084 -0.068 0.266 0.033 0.016 RESID 100 (I): -0.932 -0.097 -0.711 -1.779 -1.145 -0.568 RESID 101 (K): 0.033 -0.328 -1.677 0.297 0.289 0.537 RESID 102 (M): 0.767 -0.154 0.442 0.595 0.864 0.099 RESID 103 (T): 0.080 0.235 -0.192 -1.024 -0.705 -0.107 RESID 104 (L): -2.280 -0.098 -0.850 -0.271 1.226 0.524 RESID 105 (Q): 1.044 0.020 0.040 -0.164 -0.072 0.419 RESID 106 (Q): 0.632 -0.134 0.716 0.379 0.121 -0.384 RESID 107 (I): 1.637 -0.478 -0.464 1.044 0.422 -0.156 RESID 108 (I): -3.781 -0.004 0.481 -0.076 0.685 0.253 RESID 109 (S): -0.883 0.103 0.073 0.319 -0.311 -0.524 RESID 110 (R): 0.829 0.042 1.239 -0.182 -0.044 -0.140 RESID 111 (Y): -0.363 0.261 -0.212 -3.004 -1.852 -0.271 RESID 112 (K): 1.137 0.176 0.076 -1.355 0.704 -0.639 RESID 113 (D): 1.990 0.100 0.008 -0.838 0.006 0.238 RESID 114 (A): 2.612 -0.006 0.115 0.631 -0.967 0.640 DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 108 Average Difference: 0.676 +/- 2.676 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 118 Average Difference: -0.066 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 108 Average Difference: 0.081 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 113 Average Difference: 0.128 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 108 Average Difference: -0.323 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 108 Average Difference: -0.008 +/- 0.470 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 115.457 -2.237 RESID 2 (S): HA 4.409 4.409 4.322 0.087 RESID 2 (S): CA 58.565 58.565 58.889 -0.324 RESID 2 (S): CB 63.414 63.414 63.757 -0.342 RESID 2 (S): H 8.081 8.081 8.291 -0.210 RESID 3 (H): HA 4.681 4.681 4.693 -0.012 RESID 3 (H): C 173.780 173.780 173.777 0.003 RESID 3 (H): CA 56.289 56.289 55.729 0.560 RESID 3 (H): CB 31.190 31.190 29.549 1.641 RESID 4 (S): N 113.484 113.484 112.352 1.132 RESID 4 (S): HA 5.505 5.505 5.188 0.317 RESID 4 (S): C 173.501 173.501 172.683 0.818 RESID 4 (S): CA 56.954 56.954 57.298 -0.344 RESID 4 (S): CB 65.891 65.891 66.236 -0.345 RESID 4 (S): H 7.847 7.847 7.529 0.318 RESID 5 (G): N 106.967 106.967 106.628 0.339 RESID 5 (G): C 170.858 170.858 172.344 -1.486 RESID 5 (G): CA 45.450 45.450 45.654 -0.204 RESID 5 (G): H 8.372 8.372 8.687 -0.315 RESID 6 (A): N 125.195 125.195 124.507 0.688 RESID 6 (A): HA 4.959 4.959 4.582 0.377 RESID 6 (A): C 176.769 176.769 176.096 0.673 RESID 6 (A): CA 52.665 52.665 52.384 0.281 RESID 6 (A): CB 19.395 19.395 19.534 -0.139 RESID 6 (A): H 8.655 8.655 8.626 0.029 RESID 7 (A): N 119.996 119.996 125.976 -5.980 RESID 7 (A): HA 4.657 4.657 4.897 -0.240 RESID 7 (A): C 176.641 176.641 176.120 0.521 RESID 7 (A): CA 51.664 51.664 49.729 1.935 RESID 7 (A): CB 24.062 24.062 22.225 1.837 RESID 7 (A): H 8.394 8.394 8.016 0.378 RESID 8 (I): N 125.532 125.532 121.474 4.058 RESID 8 (I): HA 4.983 4.983 5.038 -0.055 RESID 8 (I): C 175.220 175.220 174.609 0.611 RESID 8 (I): CA 59.884 59.884 60.760 -0.876 RESID 8 (I): CB 39.627 39.627 38.795 0.832 RESID 8 (I): H 9.386 9.386 8.940 0.446 RESID 9 (F): N 128.767 128.767 129.286 -0.519 RESID 9 (F): HA 4.300 4.300 5.005 -0.705 RESID 9 (F): C 173.883 173.883 173.930 -0.047 RESID 9 (F): CA 56.269 56.269 55.458 0.811 RESID 9 (F): CB 39.568 39.568 41.077 -1.509 RESID 9 (F): H 8.459 8.459 8.660 -0.201 RESID 10 (E): N 126.457 126.457 126.233 0.224 RESID 10 (E): HA 3.189 3.189 3.595 -0.406 RESID 10 (E): C 175.160 175.160 175.167 -0.007 RESID 10 (E): CA 56.736 56.736 56.887 -0.151 RESID 10 (E): CB 26.787 26.787 27.203 -0.416 RESID 10 (E): H 8.781 8.781 8.873 -0.092 RESID 11 (K): N 105.522 105.522 111.717 -6.195 RESID 11 (K): HA 3.392 3.392 3.903 -0.511 RESID 11 (K): C 175.487 175.487 175.116 0.371 RESID 11 (K): CA 58.485 58.485 57.427 1.058 RESID 11 (K): CB 30.123 30.123 31.557 -1.434 RESID 11 (K): H 7.943 7.943 8.350 -0.407 RESID 12 (V): N 123.689 123.689 118.492 5.197 RESID 12 (V): HA 4.410 4.410 4.364 0.046 RESID 12 (V): C 175.056 175.056 174.493 0.563 RESID 12 (V): CA 61.731 61.731 59.949 1.782 RESID 12 (V): CB 34.285 34.285 34.933 -0.648 RESID 12 (V): H 7.928 7.928 7.071 0.857 RESID 13 (S): N 121.836 121.836 122.899 -1.063 RESID 13 (S): HA 4.622 4.622 4.619 0.003 RESID 13 (S): C 175.300 175.300 174.696 0.604 RESID 13 (S): CA 59.802 59.802 58.910 0.892 RESID 13 (S): CB 63.802 63.802 63.527 0.275 RESID 13 (S): H 8.876 8.876 8.831 0.045 RESID 14 (G): N 113.163 113.163 115.285 -2.122 RESID 14 (G): C 172.710 172.710 172.296 0.414 RESID 14 (G): CA 46.539 46.539 44.459 2.080 RESID 14 (G): H 8.293 8.293 9.115 -0.822 RESID 15 (I): N 123.187 123.187 119.027 4.160 RESID 15 (I): HA 4.816 4.816 4.395 0.421 RESID 15 (I): C 175.337 175.337 174.146 1.191 RESID 15 (I): CA 59.289 59.289 58.846 0.443 RESID 15 (I): CB 41.576 41.576 41.558 0.018 RESID 15 (I): H 8.312 8.312 7.599 0.713 RESID 16 (I): N 127.686 127.686 123.565 4.121 RESID 16 (I): HA 4.984 4.984 4.680 0.304 RESID 16 (I): C 173.174 173.174 173.894 -0.720 RESID 16 (I): CA 59.710 59.710 59.453 0.257 RESID 16 (I): CB 41.731 41.731 42.032 -0.302 RESID 16 (I): H 9.437 9.437 8.667 0.770 RESID 17 (A): N 127.685 127.685 130.880 -3.195 RESID 17 (A): HA 5.085 5.085 5.095 -0.010 RESID 17 (A): C 176.150 176.150 176.432 -0.282 RESID 17 (A): CA 51.438 51.438 50.388 1.050 RESID 17 (A): CB 22.193 22.193 21.642 0.551 RESID 17 (A): H 8.967 8.967 8.716 0.251 RESID 18 (I): N 122.208 122.208 125.729 -3.521 RESID 18 (I): HA 4.605 4.605 4.373 0.232 RESID 18 (I): C 174.221 174.221 175.413 -1.192 RESID 18 (I): CA 60.623 60.623 61.106 -0.483 RESID 18 (I): CB 39.112 39.112 38.239 0.873 RESID 18 (I): H 8.671 8.671 8.369 0.302 RESID 19 (N): N 127.465 127.465 126.122 1.343 RESID 19 (N): HA 5.056 5.056 4.977 0.079 RESID 19 (N): C 174.699 174.699 173.971 0.728 RESID 19 (N): CA 51.628 51.628 52.002 -0.374 RESID 19 (N): CB 39.483 39.483 41.673 -2.191 RESID 19 (N): H 9.368 9.368 9.124 0.244 RESID 20 (E): N 121.531 121.531 124.856 -3.325 RESID 20 (E): HA 4.679 4.679 4.520 0.159 RESID 20 (E): C 176.086 176.086 174.705 1.381 RESID 20 (E): CA 55.821 55.821 56.181 -0.360 RESID 20 (E): CB 30.862 30.862 29.901 0.961 RESID 20 (E): H 9.037 9.037 8.736 0.301 RESID 21 (D): N 121.027 121.027 121.797 -0.770 RESID 21 (D): HA 4.617 4.617 4.638 -0.021 RESID 21 (D): C 175.619 175.619 175.689 -0.070 RESID 21 (D): CA 55.514 55.514 53.850 1.664 RESID 21 (D): CB 40.466 40.466 41.750 -1.284 RESID 21 (D): H 8.718 8.718 8.453 0.265 RESID 22 (V): N 112.994 112.994 119.751 -6.757 RESID 22 (V): HA 4.314 4.314 4.255 0.059 RESID 22 (V): C 173.348 173.348 175.344 -1.996 RESID 22 (V): CA 59.105 59.105 60.943 -1.838 RESID 22 (V): CB 33.997 33.997 33.439 0.558 RESID 22 (V): H 6.836 6.836 7.490 -0.654 RESID 23 (S): N 114.901 114.901 118.328 -3.427 RESID 23 (S): HA 4.727 4.727 4.560 0.167 RESID 23 (S): CA 53.980 53.980 57.837 -3.857 RESID 23 (S): CB 64.760 64.760 62.386 2.374 RESID 23 (S): H 8.037 8.037 8.423 -0.386 RESID 24 (P): HA 4.759 4.759 4.305 0.454 RESID 24 (P): C 174.725 174.725 176.334 -1.609 RESID 24 (P): CA 62.802 62.802 63.466 -0.664 RESID 24 (P): CB 34.717 34.717 31.795 2.922 RESID 25 (A): N 120.409 120.409 127.306 -6.897 RESID 25 (A): HA 4.505 4.505 3.995 0.510 RESID 25 (A): C 175.721 175.721 176.812 -1.091 RESID 25 (A): CA 52.529 52.529 53.364 -0.835 RESID 25 (A): CB 20.511 20.511 19.462 1.049 RESID 25 (A): H 7.976 7.976 8.326 -0.350 RESID 26 (E): N 115.349 115.349 121.530 -6.181 RESID 26 (E): HA 5.044 5.044 5.529 -0.485 RESID 26 (E): C 174.523 174.523 175.270 -0.747 RESID 26 (E): CA 54.015 54.015 54.143 -0.128 RESID 26 (E): CB 34.441 34.441 34.073 0.368 RESID 26 (E): H 7.847 7.847 8.187 -0.340 RESID 27 (L): N 124.629 124.629 125.616 -0.987 RESID 27 (L): HA 5.043 5.043 5.031 0.012 RESID 27 (L): C 174.666 174.666 175.189 -0.523 RESID 27 (L): CA 53.724 53.724 53.220 0.504 RESID 27 (L): CB 45.693 45.693 44.856 0.837 RESID 27 (L): H 8.892 8.892 9.023 -0.131 RESID 28 (T): N 121.622 121.622 122.498 -0.876 RESID 28 (T): HA 5.195 5.195 4.732 0.463 RESID 28 (T): C 172.580 172.580 173.121 -0.541 RESID 28 (T): CA 61.093 61.093 62.004 -0.911 RESID 28 (T): CB 71.437 71.437 69.702 1.735 RESID 28 (T): H 9.287 9.287 8.793 0.494 RESID 29 (W): N 128.858 128.858 131.336 -2.478 RESID 29 (W): HA 5.444 5.444 5.147 0.297 RESID 29 (W): C 173.841 173.841 174.418 -0.577 RESID 29 (W): CA 55.788 55.788 56.191 -0.403 RESID 29 (W): CB 32.170 32.170 30.643 1.527 RESID 29 (W): H 9.417 9.417 9.471 -0.054 RESID 30 (R): N 126.363 126.363 130.958 -4.595 RESID 30 (R): HA 4.821 4.821 4.827 -0.006 RESID 30 (R): C 174.691 174.691 175.275 -0.584 RESID 30 (R): CA 53.280 53.280 53.560 -0.280 RESID 30 (R): CB 33.787 33.787 32.557 1.230 RESID 30 (R): H 7.606 7.606 8.780 -1.174 RESID 31 (S): N 118.374 118.374 123.138 -4.764 RESID 31 (S): HA 4.474 4.474 3.642 0.832 RESID 31 (S): C 176.390 176.390 174.985 1.405 RESID 31 (S): CA 57.733 57.733 58.119 -0.386 RESID 31 (S): CB 64.241 64.241 63.596 0.645 RESID 31 (S): H 8.092 8.092 8.798 -0.706 RESID 32 (T): N 119.285 119.285 116.602 2.683 RESID 32 (T): HA 3.847 3.847 3.918 -0.071 RESID 32 (T): C 175.560 175.560 175.880 -0.320 RESID 32 (T): CA 66.124 66.124 65.956 0.168 RESID 32 (T): CB 68.466 68.466 68.568 -0.102 RESID 32 (T): H 8.543 8.543 8.257 0.286 RESID 33 (D): N 117.266 117.266 119.520 -2.254 RESID 33 (D): HA 4.620 4.620 4.541 0.079 RESID 33 (D): C 177.018 177.018 177.074 -0.056 RESID 33 (D): CA 54.339 54.339 54.083 0.256 RESID 33 (D): CB 41.039 41.039 41.335 -0.296 RESID 33 (D): H 8.225 8.225 8.287 -0.062 RESID 34 (G): N 109.131 109.131 107.181 1.950 RESID 34 (G): C 173.706 173.706 174.755 -1.049 RESID 34 (G): CA 45.385 45.385 45.377 0.008 RESID 34 (G): H 7.927 7.927 7.530 0.397 RESID 35 (D): N 117.993 117.993 120.449 -2.456 RESID 35 (D): HA 4.510 4.510 4.744 -0.234 RESID 35 (D): C 175.306 175.306 175.630 -0.324 RESID 35 (D): CA 54.864 54.864 54.275 0.589 RESID 35 (D): CB 41.079 41.079 42.249 -1.171 RESID 35 (D): H 8.254 8.254 8.101 0.153 RESID 36 (K): N 120.358 120.358 121.099 -0.741 RESID 36 (K): HA 4.834 4.834 4.800 0.034 RESID 36 (K): C 174.470 174.470 174.222 0.248 RESID 36 (K): CA 55.514 55.514 56.001 -0.487 RESID 36 (K): CB 35.770 35.770 35.083 0.688 RESID 36 (K): H 7.762 7.762 7.960 -0.198 RESID 37 (V): N 121.764 121.764 125.981 -4.217 RESID 37 (V): HA 5.266 5.266 5.406 -0.140 RESID 37 (V): C 175.070 175.070 175.061 0.009 RESID 37 (V): CA 60.287 60.287 60.923 -0.636 RESID 37 (V): CB 35.927 35.927 34.171 1.756 RESID 37 (V): H 8.541 8.541 8.646 -0.105 RESID 38 (H): N 126.146 126.146 128.335 -2.189 RESID 38 (H): HA 5.033 5.033 4.932 0.101 RESID 38 (H): C 173.255 173.255 173.895 -0.640 RESID 38 (H): CA 55.786 55.786 54.727 1.059 RESID 38 (H): CB 33.911 33.911 32.976 0.935 RESID 38 (H): H 9.657 9.657 9.626 0.031 RESID 39 (T): N 124.391 124.391 122.891 1.500 RESID 39 (T): HA 5.156 5.156 5.078 0.078 RESID 39 (T): C 173.060 173.060 173.406 -0.346 RESID 39 (T): CA 61.560 61.560 61.741 -0.181 RESID 39 (T): CB 70.687 70.687 69.797 0.890 RESID 39 (T): H 8.409 8.409 8.327 0.082 RESID 40 (V): N 125.985 125.985 126.171 -0.186 RESID 40 (V): HA 3.942 3.942 4.200 -0.258 RESID 40 (V): C 174.674 174.674 174.654 0.020 RESID 40 (V): CA 60.322 60.322 60.555 -0.233 RESID 40 (V): CB 34.328 34.328 33.649 0.679 RESID 40 (V): H 9.401 9.401 9.206 0.195 RESID 41 (V): N 129.778 129.778 128.915 0.863 RESID 41 (V): HA 3.976 3.976 4.195 -0.219 RESID 41 (V): C 179.340 179.340 176.918 2.422 RESID 41 (V): CA 63.698 63.698 62.083 1.615 RESID 41 (V): CB 30.943 30.943 31.170 -0.227 RESID 41 (V): H 9.037 9.037 8.902 0.135 RESID 42 (L): N 130.014 130.014 129.774 0.240 RESID 42 (L): HA 3.942 3.942 3.918 0.024 RESID 42 (L): C 176.077 176.077 178.146 -2.069 RESID 42 (L): CA 58.613 58.613 58.263 0.350 RESID 42 (L): CB 40.702 40.702 40.531 0.171 RESID 42 (L): H 9.191 9.191 8.842 0.349 RESID 43 (S): N 109.688 109.688 111.842 -2.154 RESID 43 (S): HA 3.910 3.910 3.591 0.319 RESID 43 (S): C 175.364 175.364 176.072 -0.708 RESID 43 (S): CA 59.565 59.565 60.922 -1.357 RESID 43 (S): CB 61.202 61.202 62.543 -1.341 RESID 43 (S): H 6.970 6.970 8.132 -1.162 RESID 44 (T): N 110.354 110.354 115.140 -4.786 RESID 44 (T): HA 4.501 4.501 4.248 0.253 RESID 44 (T): C 173.394 173.394 174.673 -1.279 RESID 44 (T): CA 62.031 62.031 63.401 -1.370 RESID 44 (T): CB 69.800 69.800 68.725 1.075 RESID 44 (T): H 7.654 7.654 7.564 0.090 RESID 45 (I): N 120.858 120.858 122.694 -1.836 RESID 45 (I): HA 4.303 4.303 4.347 -0.044 RESID 45 (I): C 173.755 173.755 176.451 -2.696 RESID 45 (I): CA 57.813 57.813 60.586 -2.773 RESID 45 (I): CB 36.420 36.420 36.783 -0.364 RESID 45 (I): H 7.092 7.092 7.428 -0.336 RESID 46 (D): N 126.504 126.504 130.166 -3.662 RESID 46 (D): HA 4.711 4.711 4.537 0.174 RESID 46 (D): C 175.349 175.349 176.006 -0.657 RESID 46 (D): CA 54.768 54.768 56.528 -1.760 RESID 46 (D): CB 44.576 44.576 42.125 2.451 RESID 46 (D): H 9.336 9.336 8.985 0.351 RESID 47 (K): N 111.972 111.972 117.223 -5.251 RESID 47 (K): HA 4.777 4.777 4.704 0.073 RESID 47 (K): C 172.777 172.777 174.335 -1.558 RESID 47 (K): CA 54.606 54.606 54.239 0.367 RESID 47 (K): CB 36.723 36.723 35.703 1.020 RESID 47 (K): H 7.548 7.548 7.839 -0.291 RESID 48 (L): N 123.104 123.104 123.291 -0.187 RESID 48 (L): HA 5.144 5.144 5.095 0.049 RESID 48 (L): C 174.786 174.786 176.084 -1.298 RESID 48 (L): CA 53.158 53.158 53.248 -0.090 RESID 48 (L): CB 45.152 45.152 44.907 0.245 RESID 48 (L): H 8.943 8.943 8.507 0.436 RESID 49 (Q): N 121.369 121.369 121.688 -0.319 RESID 49 (Q): HA 5.300 5.300 4.694 0.606 RESID 49 (Q): C 174.555 174.555 174.525 0.030 RESID 49 (Q): CA 53.453 53.453 53.802 -0.349 RESID 49 (Q): CB 33.725 33.725 32.979 0.746 RESID 49 (Q): H 9.206 9.206 8.810 0.396 RESID 50 (A): N 122.404 122.404 122.605 -0.201 RESID 50 (A): HA 5.744 5.744 5.572 0.172 RESID 50 (A): C 176.893 176.893 176.593 0.300 RESID 50 (A): CA 50.451 50.451 51.397 -0.946 RESID 50 (A): CB 24.228 24.228 22.263 1.965 RESID 50 (A): H 9.183 9.183 8.254 0.929 RESID 51 (T): N 112.947 112.947 115.635 -2.688 RESID 51 (T): HA 4.551 4.551 4.444 0.107 RESID 51 (T): CA 59.100 59.100 60.460 -1.360 RESID 51 (T): CB 67.909 67.909 68.172 -0.263 RESID 51 (T): H 8.251 8.251 8.738 -0.487 RESID 52 (P): HA 4.528 4.528 4.513 0.015 RESID 52 (P): C 178.237 178.237 177.991 0.246 RESID 52 (P): CA 62.403 62.403 62.477 -0.074 RESID 52 (P): CB 32.651 32.651 32.620 0.031 RESID 53 (A): N 125.719 125.719 122.525 3.194 RESID 53 (A): HA 4.046 4.046 4.157 -0.111 RESID 53 (A): C 177.483 177.483 178.340 -0.857 RESID 53 (A): CA 54.810 54.810 54.253 0.557 RESID 53 (A): CB 18.059 18.059 18.717 -0.658 RESID 53 (A): H 8.977 8.977 8.486 0.491 RESID 54 (S): N 107.182 107.182 111.806 -4.624 RESID 54 (S): HA 4.243 4.243 4.363 -0.120 RESID 54 (S): C 174.749 174.749 174.632 0.117 RESID 54 (S): CA 58.017 58.017 58.740 -0.723 RESID 54 (S): CB 62.948 62.948 63.306 -0.358 RESID 54 (S): H 7.580 7.580 8.138 -0.558 RESID 55 (S): N 117.153 117.153 116.519 0.634 RESID 55 (S): HA 4.475 4.475 4.427 0.048 RESID 55 (S): C 174.748 174.748 174.558 0.190 RESID 55 (S): CA 57.377 57.377 57.989 -0.612 RESID 55 (S): CB 63.926 63.926 64.331 -0.405 RESID 55 (S): H 7.638 7.638 7.623 0.015 RESID 56 (E): N 124.695 124.695 123.259 1.436 RESID 56 (E): HA 4.158 4.158 4.371 -0.213 RESID 56 (E): C 177.700 177.700 176.440 1.260 RESID 56 (E): CA 57.709 57.709 56.910 0.799 RESID 56 (E): CB 29.609 29.609 29.635 -0.026 RESID 56 (E): H 8.849 8.849 8.674 0.175 RESID 57 (K): N 119.271 119.271 119.415 -0.144 RESID 57 (K): HA 4.279 4.279 4.710 -0.431 RESID 57 (K): C 175.724 175.724 175.655 0.069 RESID 57 (K): CA 55.936 55.936 54.547 1.389 RESID 57 (K): CB 33.696 33.696 34.185 -0.489 RESID 57 (K): H 8.131 8.131 7.714 0.417 RESID 58 (M): N 123.812 123.812 116.381 7.431 RESID 58 (M): HA 4.300 4.300 5.082 -0.782 RESID 58 (M): C 173.986 173.986 175.423 -1.437 RESID 58 (M): CA 55.182 55.182 54.130 1.052 RESID 58 (M): CB 35.153 35.153 33.999 1.154 RESID 58 (M): H 8.852 8.852 8.551 0.301 RESID 59 (M): N 120.577 120.577 121.644 -1.067 RESID 59 (M): HA 5.867 5.867 5.008 0.859 RESID 59 (M): C 174.295 174.295 173.482 0.813 RESID 59 (M): CA 54.993 54.993 55.630 -0.637 RESID 59 (M): CB 39.392 39.392 38.037 1.355 RESID 59 (M): H 8.398 8.398 8.510 -0.112 RESID 60 (L): N 118.074 118.074 121.466 -3.392 RESID 60 (L): HA 5.605 5.605 5.408 0.197 RESID 60 (L): C 175.431 175.431 175.221 0.210 RESID 60 (L): CA 53.228 53.228 53.665 -0.437 RESID 60 (L): CB 47.564 47.564 46.763 0.801 RESID 60 (L): H 9.111 9.111 9.238 -0.127 RESID 61 (R): N 121.153 121.153 122.444 -1.291 RESID 61 (R): HA 5.424 5.424 4.624 0.800 RESID 61 (R): C 173.401 173.401 174.291 -0.890 RESID 61 (R): CA 54.871 54.871 55.558 -0.687 RESID 61 (R): CB 35.008 35.008 33.441 1.567 RESID 61 (R): H 9.304 9.304 9.022 0.282 RESID 62 (L): N 126.808 126.808 129.287 -2.479 RESID 62 (L): HA 5.084 5.084 4.771 0.313 RESID 62 (L): C 175.411 175.411 175.640 -0.229 RESID 62 (L): CA 54.627 54.627 54.420 0.207 RESID 62 (L): CB 43.161 43.161 43.834 -0.673 RESID 62 (L): H 9.276 9.276 9.029 0.247 RESID 63 (I): N 123.262 123.262 125.452 -2.190 RESID 63 (I): HA 4.629 4.629 4.244 0.385 RESID 63 (I): C 176.350 176.350 175.641 0.709 RESID 63 (I): CA 59.694 59.694 58.767 0.927 RESID 63 (I): CB 38.320 38.320 36.417 1.903 RESID 63 (I): H 8.953 8.953 9.172 -0.219 RESID 64 (G): N 115.430 115.430 115.585 -0.155 RESID 64 (G): C 172.416 172.416 173.535 -1.119 RESID 64 (G): CA 45.534 45.534 44.281 1.253 RESID 64 (G): H 9.350 9.350 8.627 0.723 RESID 65 (K): N 119.208 119.208 124.709 -5.501 RESID 65 (K): HA 4.295 4.295 4.111 0.184 RESID 65 (K): C 177.456 177.456 177.077 0.379 RESID 65 (K): CA 56.530 56.530 57.599 -1.069 RESID 65 (K): CB 34.380 34.380 32.934 1.446 RESID 65 (K): H 8.333 8.333 8.596 -0.263 RESID 66 (V): N 122.256 122.256 122.382 -0.126 RESID 66 (V): HA 4.058 4.058 4.116 -0.058 RESID 66 (V): C 175.216 175.216 175.228 -0.012 RESID 66 (V): CA 62.123 62.123 60.904 1.219 RESID 66 (V): CB 33.178 33.178 33.794 -0.616 RESID 66 (V): H 8.641 8.641 8.054 0.587 RESID 67 (D): N 125.523 125.523 125.734 -0.211 RESID 67 (D): HA 4.702 4.702 4.610 0.092 RESID 67 (D): C 176.603 176.603 176.134 0.469 RESID 67 (D): CA 53.140 53.140 54.528 -1.388 RESID 67 (D): CB 40.986 40.986 41.205 -0.219 RESID 67 (D): H 8.449 8.449 8.501 -0.052 RESID 68 (E): N 124.359 124.359 124.124 0.235 RESID 68 (E): HA 4.090 4.090 4.262 -0.172 RESID 68 (E): C 177.363 177.363 178.432 -1.069 RESID 68 (E): CA 57.723 57.723 57.976 -0.253 RESID 68 (E): CB 29.524 29.524 29.901 -0.377 RESID 68 (E): H 8.744 8.744 8.744 0.000 RESID 69 (S): N 115.431 115.431 116.768 -1.337 RESID 69 (S): HA 4.323 4.323 4.321 0.002 RESID 69 (S): C 175.174 175.174 175.987 -0.813 RESID 69 (S): CA 60.092 60.092 60.473 -0.381 RESID 69 (S): CB 63.269 63.269 63.070 0.199 RESID 69 (S): H 8.489 8.489 7.780 0.709 RESID 70 (K): N 121.620 121.620 122.122 -0.502 RESID 70 (K): HA 4.402 4.402 4.429 -0.027 RESID 70 (K): C 176.113 176.113 175.308 0.805 RESID 70 (K): CA 55.327 55.327 54.871 0.456 RESID 70 (K): CB 32.469 32.469 30.869 1.600 RESID 70 (K): H 7.674 7.674 8.748 -1.074 RESID 71 (K): N 120.790 120.790 118.100 2.690 RESID 71 (K): HA 4.401 4.401 4.075 0.326 RESID 71 (K): C 176.082 176.082 176.964 -0.882 RESID 71 (K): CA 56.618 56.618 56.797 -0.179 RESID 71 (K): CB 33.219 33.219 32.898 0.321 RESID 71 (K): H 7.706 7.706 7.269 0.437 RESID 72 (R): N 121.972 121.972 123.395 -1.423 RESID 72 (R): HA 4.585 4.585 4.405 0.180 RESID 72 (R): C 175.131 175.131 175.298 -0.167 RESID 72 (R): CA 54.971 54.971 56.419 -1.448 RESID 72 (R): CB 32.338 32.338 31.728 0.610 RESID 72 (R): H 8.414 8.414 8.457 -0.043 RESID 73 (K): N 121.176 121.176 119.450 1.726 RESID 73 (K): HA 4.915 4.915 4.520 0.395 RESID 73 (K): C 176.935 176.935 174.578 2.357 RESID 73 (K): CA 55.273 55.273 55.010 0.263 RESID 73 (K): CB 34.561 34.561 34.410 0.151 RESID 73 (K): H 8.386 8.386 8.305 0.081 RESID 74 (D): N 122.023 122.023 119.752 2.271 RESID 74 (D): HA 4.642 4.642 4.618 0.024 RESID 74 (D): C 177.387 177.387 177.831 -0.444 RESID 74 (D): CA 52.817 52.817 53.689 -0.872 RESID 74 (D): CB 40.969 40.969 42.394 -1.425 RESID 74 (D): H 8.575 8.575 8.600 -0.025 RESID 75 (N): N 116.185 116.185 117.629 -1.444 RESID 75 (N): HA 4.527 4.527 4.523 0.004 RESID 75 (N): C 175.911 175.911 175.884 0.027 RESID 75 (N): CA 54.797 54.797 55.339 -0.542 RESID 75 (N): CB 38.208 38.208 37.953 0.255 RESID 75 (N): H 8.419 8.419 8.700 -0.281 RESID 76 (E): N 118.907 118.907 118.821 0.086 RESID 76 (E): HA 4.378 4.378 4.391 -0.014 RESID 76 (E): C 176.475 176.475 176.574 -0.099 RESID 76 (E): CA 56.177 56.177 55.988 0.189 RESID 76 (E): CB 30.076 30.076 29.844 0.232 RESID 76 (E): H 8.154 8.154 8.065 0.089 RESID 77 (G): N 108.004 108.004 107.786 0.218 RESID 77 (G): C 174.155 174.155 174.635 -0.480 RESID 77 (G): CA 45.230 45.230 45.387 -0.157 RESID 77 (G): H 8.094 8.094 8.081 0.013 RESID 78 (N): N 119.879 119.879 118.070 1.809 RESID 78 (N): HA 4.723 4.723 4.551 0.172 RESID 78 (N): C 174.939 174.939 175.299 -0.360 RESID 78 (N): CA 52.930 52.930 53.955 -1.025 RESID 78 (N): CB 39.047 39.047 38.762 0.285 RESID 78 (N): H 8.560 8.560 8.498 0.062 RESID 79 (E): N 121.609 121.609 116.104 5.505 RESID 79 (E): HA 4.475 4.475 4.755 -0.280 RESID 79 (E): C 176.208 176.208 174.383 1.825 RESID 79 (E): CA 56.618 56.618 55.801 0.817 RESID 79 (E): CB 30.573 30.573 32.188 -1.615 RESID 79 (E): H 8.679 8.679 8.121 0.558 RESID 80 (V): N 123.870 123.870 121.051 2.819 RESID 80 (V): HA 4.252 4.252 4.421 -0.169 RESID 80 (V): C 175.435 175.435 174.432 1.003 RESID 80 (V): CA 61.361 61.361 60.675 0.686 RESID 80 (V): CB 33.633 33.633 35.658 -2.025 RESID 80 (V): H 8.580 8.580 8.881 -0.301 RESID 81 (V): N 126.420 126.420 124.530 1.890 RESID 81 (V): HA 4.418 4.418 4.434 -0.016 RESID 81 (V): CA 59.626 59.626 58.247 1.379 RESID 81 (V): CB 33.062 33.062 32.755 0.307 RESID 81 (V): H 8.402 8.402 8.463 -0.061 RESID 82 (P): HA 4.417 4.417 4.460 -0.043 RESID 82 (P): C 175.972 175.972 175.594 0.378 RESID 82 (P): CA 62.565 62.565 63.167 -0.602 RESID 82 (P): CB 32.251 32.251 32.226 0.025 RESID 83 (K): N 121.636 121.636 124.477 -2.841 RESID 83 (K): HA 4.536 4.536 4.448 0.088 RESID 83 (K): CA 53.798 53.798 54.086 -0.288 RESID 83 (K): CB 32.409 32.409 32.784 -0.375 RESID 83 (K): H 8.294 8.294 8.254 0.040 RESID 84 (P): HA 4.284 4.284 4.386 -0.102 RESID 84 (P): C 176.764 176.764 175.629 1.135 RESID 84 (P): CA 62.493 62.493 62.969 -0.476 RESID 84 (P): CB 32.655 32.655 32.269 0.386 RESID 85 (Q): N 121.416 121.416 121.113 0.303 RESID 85 (Q): HA 4.132 4.132 4.168 -0.036 RESID 85 (Q): C 174.852 174.852 175.317 -0.465 RESID 85 (Q): CA 56.060 56.060 56.347 -0.287 RESID 85 (Q): CB 29.855 29.855 28.699 1.156 RESID 85 (Q): H 8.452 8.452 8.533 -0.081 RESID 86 (R): N 120.936 120.936 123.930 -2.994 RESID 86 (R): HA 5.172 5.172 4.728 0.444 RESID 86 (R): C 174.992 174.992 175.313 -0.321 RESID 86 (R): CA 54.402 54.402 54.265 0.137 RESID 86 (R): CB 33.429 33.429 33.480 -0.051 RESID 86 (R): H 8.250 8.250 8.362 -0.112 RESID 87 (H): N 120.565 120.565 121.321 -0.756 RESID 87 (H): HA 4.709 4.709 4.835 -0.126 RESID 87 (H): C 173.682 173.682 173.003 0.679 RESID 87 (H): CA 54.309 54.309 54.558 -0.249 RESID 87 (H): CB 33.219 33.219 30.922 2.297 RESID 87 (H): H 8.640 8.640 8.896 -0.256 RESID 88 (M): N 126.604 126.604 124.006 2.598 RESID 88 (M): HA 5.314 5.314 4.410 0.904 RESID 88 (M): C 173.456 173.456 173.695 -0.239 RESID 88 (M): CA 54.846 54.846 54.095 0.751 RESID 88 (M): CB 35.530 35.530 34.574 0.956 RESID 88 (M): H 8.732 8.732 8.693 0.039 RESID 89 (F): N 122.330 122.330 124.618 -2.288 RESID 89 (F): HA 5.204 5.204 5.319 -0.115 RESID 89 (F): C 174.358 174.358 175.056 -0.698 RESID 89 (F): CA 56.393 56.393 55.160 1.234 RESID 89 (F): CB 44.121 44.121 40.383 3.739 RESID 89 (F): H 9.010 9.010 8.373 0.637 RESID 90 (S): N 116.015 116.015 118.295 -2.280 RESID 90 (S): HA 5.688 5.688 4.727 0.961 RESID 90 (S): C 173.008 173.008 173.565 -0.557 RESID 90 (S): CA 56.662 56.662 58.550 -1.888 RESID 90 (S): CB 64.633 64.633 63.772 0.862 RESID 90 (S): H 8.668 8.668 9.004 -0.336 RESID 91 (F): N 120.694 120.694 123.188 -2.494 RESID 91 (F): HA 4.891 4.891 4.849 0.042 RESID 91 (F): C 174.404 174.404 176.167 -1.763 RESID 91 (F): CA 57.407 57.407 57.557 -0.150 RESID 91 (F): CB 43.362 43.362 42.342 1.020 RESID 91 (F): H 9.034 9.034 8.376 0.658 RESID 92 (N): N 115.828 115.828 115.793 0.035 RESID 92 (N): HA 5.091 5.091 4.867 0.224 RESID 92 (N): C 174.806 174.806 173.998 0.808 RESID 92 (N): CA 52.209 52.209 53.195 -0.986 RESID 92 (N): CB 39.968 39.968 40.658 -0.690 RESID 92 (N): H 9.124 9.124 9.086 0.038 RESID 93 (N): N 118.291 118.291 117.559 0.732 RESID 93 (N): HA 4.896 4.896 4.819 0.077 RESID 93 (N): C 174.500 174.500 174.974 -0.474 RESID 93 (N): CA 52.983 52.983 51.976 1.007 RESID 93 (N): CB 41.935 41.935 39.902 2.033 RESID 93 (N): H 7.272 7.272 7.768 -0.496 RESID 94 (R): N 128.964 128.964 126.637 2.327 RESID 94 (R): HA 3.862 3.862 4.174 -0.312 RESID 94 (R): C 176.714 176.714 177.618 -0.904 RESID 94 (R): CA 59.161 59.161 58.551 0.610 RESID 94 (R): CB 30.096 30.096 30.139 -0.043 RESID 94 (R): H 9.319 9.319 8.873 0.446 RESID 95 (T): N 115.620 115.620 116.876 -1.256 RESID 95 (T): HA 4.022 4.022 4.094 -0.072 RESID 95 (T): C 176.610 176.610 176.233 0.377 RESID 95 (T): CA 66.333 66.333 66.636 -0.303 RESID 95 (T): CB 68.284 68.284 68.283 0.001 RESID 95 (T): H 7.997 7.997 8.740 -0.743 RESID 96 (V): N 121.797 121.797 122.166 -0.369 RESID 96 (V): HA 3.769 3.769 3.371 0.398 RESID 96 (V): C 177.458 177.458 177.918 -0.460 RESID 96 (V): CA 66.023 66.023 66.444 -0.421 RESID 96 (V): CB 32.228 32.228 31.238 0.990 RESID 96 (V): H 7.590 7.590 7.971 -0.381 RESID 97 (M): N 117.351 117.351 116.337 1.014 RESID 97 (M): HA 2.326 2.326 3.683 -1.357 RESID 97 (M): C 177.129 177.129 177.652 -0.523 RESID 97 (M): CA 59.601 59.601 58.594 1.007 RESID 97 (M): CB 32.599 32.599 31.901 0.698 RESID 97 (M): H 7.324 7.324 7.944 -0.620 RESID 98 (D): N 118.005 118.005 120.651 -2.646 RESID 98 (D): HA 4.307 4.307 4.351 -0.044 RESID 98 (D): C 178.760 178.760 178.295 0.465 RESID 98 (D): CA 57.695 57.695 57.586 0.109 RESID 98 (D): CB 39.793 39.793 41.039 -1.246 RESID 98 (D): H 8.703 8.703 7.995 0.708 RESID 99 (N): N 120.289 120.289 118.834 1.455 RESID 99 (N): HA 4.475 4.475 4.572 -0.097 RESID 99 (N): C 178.049 178.049 178.113 -0.064 RESID 99 (N): CA 56.120 56.120 55.902 0.218 RESID 99 (N): CB 38.484 38.484 38.360 0.124 RESID 99 (N): H 8.102 8.102 8.036 0.066 RESID 100 (I): N 121.008 121.008 121.925 -0.917 RESID 100 (I): HA 3.632 3.632 3.985 -0.353 RESID 100 (I): C 177.363 177.363 178.206 -0.843 RESID 100 (I): CA 62.735 62.735 64.505 -1.770 RESID 100 (I): CB 35.716 35.716 36.927 -1.211 RESID 100 (I): H 8.029 8.029 8.648 -0.619 RESID 101 (K): N 120.688 120.688 120.771 -0.083 RESID 101 (K): HA 3.660 3.660 4.023 -0.363 RESID 101 (K): C 177.135 177.135 178.931 -1.796 RESID 101 (K): CA 60.407 60.407 60.102 0.305 RESID 101 (K): CB 32.896 32.896 32.565 0.331 RESID 101 (K): H 8.905 8.905 8.396 0.509 RESID 102 (M): N 116.315 116.315 115.404 0.911 RESID 102 (M): HA 4.217 4.217 4.351 -0.134 RESID 102 (M): C 178.914 178.914 178.664 0.250 RESID 102 (M): CA 58.524 58.524 58.570 -0.046 RESID 102 (M): CB 32.514 32.514 32.261 0.253 RESID 102 (M): H 8.051 8.051 8.067 -0.016 RESID 103 (T): N 118.115 118.115 118.429 -0.314 RESID 103 (T): HA 4.072 4.072 4.090 -0.018 RESID 103 (T): C 176.381 176.381 176.562 -0.181 RESID 103 (T): CA 66.307 66.307 66.855 -0.548 RESID 103 (T): CB 67.872 67.872 69.189 -1.317 RESID 103 (T): H 7.707 7.707 7.766 -0.059 RESID 104 (L): N 119.344 119.344 121.801 -2.457 RESID 104 (L): HA 3.867 3.867 4.013 -0.146 RESID 104 (L): C 178.001 178.001 178.868 -0.867 RESID 104 (L): CA 58.007 58.007 58.236 -0.229 RESID 104 (L): CB 42.747 42.747 41.738 1.009 RESID 104 (L): H 8.535 8.535 8.040 0.495 RESID 105 (Q): N 118.941 118.941 117.340 1.601 RESID 105 (Q): HA 3.921 3.921 3.926 -0.005 RESID 105 (Q): C 178.769 178.769 178.841 -0.072 RESID 105 (Q): CA 59.332 59.332 59.266 0.066 RESID 105 (Q): CB 28.215 28.215 28.162 0.053 RESID 105 (Q): H 8.671 8.671 8.409 0.262 RESID 106 (Q): N 118.101 118.101 118.458 -0.357 RESID 106 (Q): HA 4.001 4.001 4.154 -0.153 RESID 106 (Q): C 178.531 178.531 178.687 -0.156 RESID 106 (Q): CA 58.720 58.720 58.469 0.251 RESID 106 (Q): CB 28.497 28.497 28.622 -0.125 RESID 106 (Q): H 7.584 7.584 7.830 -0.246 RESID 107 (I): N 120.124 120.124 120.007 0.117 RESID 107 (I): HA 3.468 3.468 3.840 -0.372 RESID 107 (I): C 177.495 177.495 178.127 -0.632 RESID 107 (I): CA 65.381 65.381 64.924 0.457 RESID 107 (I): CB 39.171 39.171 38.312 0.859 RESID 107 (I): H 7.810 7.810 8.001 -0.191 RESID 108 (I): N 117.537 117.537 121.303 -3.766 RESID 108 (I): HA 3.779 3.779 3.820 -0.041 RESID 108 (I): C 179.098 179.098 178.526 0.572 RESID 108 (I): CA 65.498 65.498 65.448 0.050 RESID 108 (I): CB 38.179 38.179 37.504 0.675 RESID 108 (I): H 8.760 8.760 8.388 0.372 RESID 109 (S): N 114.087 114.087 115.492 -1.405 RESID 109 (S): HA 4.195 4.195 4.077 0.118 RESID 109 (S): C 176.243 176.243 175.982 0.261 RESID 109 (S): CA 61.703 61.703 62.639 -0.936 RESID 109 (S): CB 62.813 62.813 62.837 -0.024 RESID 109 (S): H 7.846 7.846 8.842 -0.996 RESID 110 (R): N 121.134 121.134 121.431 -0.297 RESID 110 (R): HA 4.134 4.134 4.054 0.080 RESID 110 (R): C 178.622 178.622 177.129 1.493 RESID 110 (R): CA 58.494 58.494 58.747 -0.253 RESID 110 (R): CB 29.869 29.869 30.173 -0.304 RESID 110 (R): H 7.529 7.529 7.622 -0.093 RESID 111 (Y): N 117.237 117.237 115.927 1.310 RESID 111 (Y): HA 4.750 4.750 4.503 0.247 RESID 111 (Y): C 177.148 177.148 176.940 0.208 RESID 111 (Y): CA 57.885 57.885 59.764 -1.879 RESID 111 (Y): CB 37.510 37.510 39.291 -1.781 RESID 111 (Y): H 7.495 7.495 7.741 -0.246 RESID 112 (K): N 120.835 120.835 119.274 1.561 RESID 112 (K): HA 4.324 4.324 4.113 0.211 RESID 112 (K): C 177.413 177.413 178.196 -0.783 RESID 112 (K): CA 57.658 57.658 59.505 -1.847 RESID 112 (K): CB 32.803 32.803 32.480 0.323 RESID 112 (K): H 7.779 7.779 8.314 -0.535 RESID 113 (D): N 120.460 120.460 119.644 0.816 RESID 113 (D): HA 4.628 4.628 4.445 0.183 RESID 113 (D): C 176.557 176.557 176.723 -0.166 RESID 113 (D): CA 54.538 54.538 56.374 -1.836 RESID 113 (D): CB 41.120 41.120 40.755 0.365 RESID 113 (D): H 8.220 8.220 8.185 0.035 RESID 114 (A): N 123.641 123.641 118.886 4.755 RESID 114 (A): HA 4.340 4.340 4.485 -0.145 RESID 114 (A): C 177.969 177.969 176.486 1.483 RESID 114 (A): CA 52.968 52.968 51.876 1.092 RESID 114 (A): CB 19.190 19.190 19.274 -0.084 RESID 114 (A): H 8.021 8.021 8.017 0.004 N HA C CA CB H RESID 3 (H): ----- -0.012 0.003 0.560 1.641 ----- RESID 4 (S): 1.132 0.317 0.818 -0.344 -0.345 0.318 RESID 5 (G): 0.339 ----- -1.486 -0.204 ----- -0.315 RESID 6 (A): 0.688 0.377 0.673 0.281 -0.139 0.029 RESID 7 (A): -5.980 -0.240 0.521 1.935 1.837 0.378 RESID 8 (I): 4.058 -0.055 0.611 -0.876 0.832 0.446 RESID 9 (F): -0.519 -0.705 -0.047 0.811 -1.509 -0.201 RESID 10 (E): 0.224 -0.406 -0.007 -0.151 -0.416 -0.092 RESID 11 (K): -6.195 -0.511 0.371 1.058 -1.434 -0.407 RESID 12 (V): 5.197 0.046 0.563 1.782 -0.648 0.857 RESID 13 (S): -1.063 0.003 0.604 0.892 0.275 0.045 RESID 14 (G): -2.122 ----- 0.414 2.080 ----- -0.822 RESID 15 (I): 4.160 0.421 1.191 0.443 0.018 0.713 RESID 16 (I): 4.121 0.304 -0.720 0.257 -0.302 0.770 RESID 17 (A): -3.195 -0.010 -0.282 1.050 0.551 0.251 RESID 18 (I): -3.521 0.232 -1.192 -0.483 0.873 0.302 RESID 19 (N): 1.343 0.079 0.728 -0.374 -2.191 0.244 RESID 20 (E): -3.325 0.159 1.381 -0.360 0.961 0.301 RESID 21 (D): -0.770 -0.021 -0.070 1.664 -1.284 0.265 RESID 22 (V): -6.757 0.059 -1.996 -1.838 0.558 -0.654 RESID 23 (S): -3.427 0.167 ----- -3.857 2.374 -0.386 RESID 24 (P): ----- 0.454 -1.609 -0.664 2.922 ----- RESID 25 (A): -6.897 0.510 -1.091 -0.835 1.049 -0.350 RESID 26 (E): -6.181 -0.485 -0.747 -0.128 0.368 -0.340 RESID 27 (L): -0.987 0.012 -0.523 0.504 0.837 -0.131 RESID 28 (T): -0.876 0.463 -0.541 -0.911 1.735 0.494 RESID 29 (W): -2.478 0.297 -0.577 -0.403 1.527 -0.054 RESID 30 (R): -4.595 -0.006 -0.584 -0.280 1.230 -1.174 RESID 31 (S): -4.764 0.832 1.405 -0.386 0.645 -0.706 RESID 32 (T): 2.683 -0.071 -0.320 0.168 -0.102 0.286 RESID 33 (D): -2.254 0.079 -0.056 0.256 -0.296 -0.062 RESID 34 (G): 1.950 ----- -1.049 0.008 ----- 0.397 RESID 35 (D): -2.456 -0.234 -0.324 0.589 -1.171 0.153 RESID 36 (K): -0.741 0.034 0.248 -0.487 0.688 -0.198 RESID 37 (V): -4.217 -0.140 0.009 -0.636 1.756 -0.105 RESID 38 (H): -2.189 0.101 -0.640 1.059 0.935 0.031 RESID 39 (T): 1.500 0.078 -0.346 -0.181 0.890 0.082 RESID 40 (V): -0.186 -0.258 0.020 -0.233 0.679 0.195 RESID 41 (V): 0.863 -0.219 2.422 1.615 -0.227 0.135 RESID 42 (L): 0.240 0.024 -2.069 0.350 0.171 0.349 RESID 43 (S): -2.154 0.319 -0.708 -1.357 -1.341 -1.162 RESID 44 (T): -4.786 0.253 -1.279 -1.370 1.075 0.090 RESID 45 (I): -1.836 -0.044 -2.696 -2.773 -0.364 -0.336 RESID 46 (D): -3.662 0.174 -0.657 -1.760 2.451 0.351 RESID 47 (K): -5.251 0.073 -1.558 0.367 1.020 -0.291 RESID 48 (L): -0.187 0.049 -1.298 -0.090 0.245 0.436 RESID 49 (Q): -0.319 0.606 0.030 -0.349 0.746 0.396 RESID 50 (A): -0.201 0.172 0.300 -0.946 1.965 0.929 RESID 51 (T): -2.688 0.107 ----- -1.360 -0.263 -0.487 RESID 52 (P): ----- 0.015 0.246 -0.074 0.031 ----- RESID 53 (A): 3.194 -0.111 -0.857 0.557 -0.658 0.491 RESID 54 (S): -4.624 -0.120 0.117 -0.723 -0.358 -0.558 RESID 55 (S): 0.634 0.048 0.190 -0.612 -0.405 0.015 RESID 56 (E): 1.436 -0.213 1.260 0.799 -0.026 0.175 RESID 57 (K): -0.144 -0.431 0.069 1.389 -0.489 0.417 RESID 58 (M): 7.431 -0.782 -1.437 1.052 1.154 0.301 RESID 59 (M): -1.067 0.859 0.813 -0.637 1.355 -0.112 RESID 60 (L): -3.392 0.197 0.210 -0.437 0.801 -0.127 RESID 61 (R): -1.291 0.800 -0.890 -0.687 1.567 0.282 RESID 62 (L): -2.479 0.313 -0.229 0.207 -0.673 0.247 RESID 63 (I): -2.190 0.385 0.709 0.927 1.903 -0.219 RESID 64 (G): -0.155 ----- -1.119 1.253 ----- 0.723 RESID 65 (K): -5.501 0.184 0.379 -1.069 1.446 -0.263 RESID 66 (V): -0.126 -0.058 -0.012 1.219 -0.616 0.587 RESID 67 (D): -0.211 0.092 0.469 -1.388 -0.219 -0.052 RESID 68 (E): 0.235 -0.172 -1.069 -0.253 -0.377 0.000 RESID 69 (S): -1.337 0.002 -0.813 -0.381 0.199 0.709 RESID 70 (K): -0.502 -0.027 0.805 0.456 1.600 -1.074 RESID 71 (K): 2.690 0.326 -0.882 -0.179 0.321 0.437 RESID 72 (R): -1.423 0.180 -0.167 -1.448 0.610 -0.043 RESID 73 (K): 1.726 0.395 2.357 0.263 0.151 0.081 RESID 74 (D): 2.271 0.024 -0.444 -0.872 -1.425 -0.025 RESID 75 (N): -1.444 0.004 0.027 -0.542 0.255 -0.281 RESID 76 (E): 0.086 -0.014 -0.099 0.189 0.232 0.089 RESID 77 (G): 0.218 ----- -0.480 -0.157 ----- 0.013 RESID 78 (N): 1.809 0.172 -0.360 -1.025 0.285 0.062 RESID 79 (E): 5.505 -0.280 1.825 0.817 -1.615 0.558 RESID 80 (V): 2.819 -0.169 1.003 0.686 -2.025 -0.301 RESID 81 (V): 1.890 -0.016 ----- 1.379 0.307 -0.061 RESID 82 (P): ----- -0.043 0.378 -0.602 0.025 ----- RESID 83 (K): -2.841 0.088 ----- -0.288 -0.375 0.040 RESID 84 (P): ----- -0.102 1.135 -0.476 0.386 ----- RESID 85 (Q): 0.303 -0.036 -0.465 -0.287 1.156 -0.081 RESID 86 (R): -2.994 0.444 -0.321 0.137 -0.051 -0.112 RESID 87 (H): -0.756 -0.126 0.679 -0.249 2.297 -0.256 RESID 88 (M): 2.598 0.904 -0.239 0.751 0.956 0.039 RESID 89 (F): -2.288 -0.115 -0.698 1.234 3.739 0.637 RESID 90 (S): -2.280 0.961 -0.557 -1.888 0.862 -0.336 RESID 91 (F): -2.494 0.042 -1.763 -0.150 1.020 0.658 RESID 92 (N): 0.035 0.224 0.808 -0.986 -0.690 0.038 RESID 93 (N): 0.732 0.077 -0.474 1.007 2.033 -0.496 RESID 94 (R): 2.327 -0.312 -0.904 0.610 -0.043 0.446 RESID 95 (T): -1.256 -0.072 0.377 -0.303 0.001 -0.743 RESID 96 (V): -0.369 0.398 -0.460 -0.421 0.990 -0.381 RESID 97 (M): 1.014 -1.357 -0.523 1.007 0.698 -0.620 RESID 98 (D): -2.646 -0.044 0.465 0.109 -1.246 0.708 RESID 99 (N): 1.455 -0.097 -0.064 0.218 0.124 0.066 RESID 100 (I): -0.917 -0.353 -0.843 -1.770 -1.211 -0.619 RESID 101 (K): -0.083 -0.363 -1.796 0.305 0.331 0.509 RESID 102 (M): 0.911 -0.134 0.250 -0.046 0.253 -0.016 RESID 103 (T): -0.314 -0.018 -0.181 -0.548 -1.317 -0.059 RESID 104 (L): -2.457 -0.146 -0.867 -0.229 1.009 0.495 RESID 105 (Q): 1.601 -0.005 -0.072 0.066 0.053 0.262 RESID 106 (Q): -0.357 -0.153 -0.156 0.251 -0.125 -0.246 RESID 107 (I): 0.117 -0.372 -0.632 0.457 0.859 -0.191 RESID 108 (I): -3.766 -0.041 0.572 0.050 0.675 0.372 RESID 109 (S): -1.405 0.118 0.261 -0.936 -0.024 -0.996 RESID 110 (R): -0.297 0.080 1.493 -0.253 -0.304 -0.093 RESID 111 (Y): 1.310 0.247 0.208 -1.879 -1.781 -0.246 RESID 112 (K): 1.561 0.211 -0.783 -1.847 0.323 -0.535 RESID 113 (D): 0.816 0.183 -0.166 -1.836 0.365 0.035 RESID 114 (A): 4.755 -0.145 1.483 1.092 -0.084 0.004 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 108 Average Difference: 0.671 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 118 Average Difference: -0.052 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 108 Average Difference: 0.133 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 113 Average Difference: 0.117 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 108 Average Difference: -0.321 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 108 Average Difference: -0.010 +/- 0.435 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 115.385 -2.165 RESID 2 (S): HA 4.409 4.409 4.515 -0.106 RESID 2 (S): CA 58.565 58.565 59.111 -0.547 RESID 2 (S): CB 63.414 63.414 64.332 -0.918 RESID 2 (S): H 8.081 8.081 8.451 -0.370 RESID 3 (H): HA 4.681 4.681 4.540 0.141 RESID 3 (H): C 173.780 173.780 173.772 0.008 RESID 3 (H): CA 56.289 56.289 57.124 -0.835 RESID 3 (H): CB 31.190 31.190 29.781 1.409 RESID 4 (S): N 113.484 113.484 112.517 0.967 RESID 4 (S): HA 5.505 5.505 5.331 0.174 RESID 4 (S): C 173.501 173.501 172.953 0.548 RESID 4 (S): CA 56.954 56.954 57.703 -0.749 RESID 4 (S): CB 65.891 65.891 66.603 -0.712 RESID 4 (S): H 7.847 7.847 7.610 0.237 RESID 5 (G): N 106.967 106.967 107.650 -0.683 RESID 5 (G): C 170.858 170.858 171.796 -0.938 RESID 5 (G): CA 45.450 45.450 45.553 -0.103 RESID 5 (G): H 8.372 8.372 8.696 -0.324 RESID 6 (A): N 125.195 125.195 123.319 1.876 RESID 6 (A): HA 4.959 4.959 4.461 0.498 RESID 6 (A): C 176.769 176.769 175.730 1.039 RESID 6 (A): CA 52.665 52.665 52.206 0.459 RESID 6 (A): CB 19.395 19.395 19.785 -0.390 RESID 6 (A): H 8.655 8.655 8.512 0.143 RESID 7 (A): N 119.996 119.996 123.957 -3.961 RESID 7 (A): HA 4.657 4.657 4.720 -0.063 RESID 7 (A): C 176.641 176.641 175.685 0.956 RESID 7 (A): CA 51.664 51.664 50.543 1.121 RESID 7 (A): CB 24.062 24.062 22.238 1.824 RESID 7 (A): H 8.394 8.394 8.433 -0.039 RESID 8 (I): N 125.532 125.532 121.596 3.936 RESID 8 (I): HA 4.983 4.983 4.990 -0.007 RESID 8 (I): C 175.220 175.220 174.649 0.571 RESID 8 (I): CA 59.884 59.884 60.591 -0.707 RESID 8 (I): CB 39.627 39.627 38.976 0.651 RESID 8 (I): H 9.386 9.386 8.959 0.427 RESID 9 (F): N 128.767 128.767 129.140 -0.373 RESID 9 (F): HA 4.300 4.300 5.008 -0.708 RESID 9 (F): C 173.883 173.883 174.879 -0.996 RESID 9 (F): CA 56.269 56.269 55.396 0.873 RESID 9 (F): CB 39.568 39.568 40.479 -0.911 RESID 9 (F): H 8.459 8.459 8.945 -0.486 RESID 10 (E): N 126.457 126.457 127.807 -1.350 RESID 10 (E): HA 3.189 3.189 3.675 -0.486 RESID 10 (E): C 175.160 175.160 175.184 -0.024 RESID 10 (E): CA 56.736 56.736 57.019 -0.283 RESID 10 (E): CB 26.787 26.787 26.968 -0.181 RESID 10 (E): H 8.781 8.781 8.905 -0.124 RESID 11 (K): N 105.522 105.522 111.083 -5.561 RESID 11 (K): HA 3.392 3.392 3.908 -0.516 RESID 11 (K): C 175.487 175.487 175.210 0.277 RESID 11 (K): CA 58.485 58.485 57.053 1.433 RESID 11 (K): CB 30.123 30.123 31.094 -0.971 RESID 11 (K): H 7.943 7.943 8.418 -0.475 RESID 12 (V): N 123.689 123.689 121.079 2.610 RESID 12 (V): HA 4.410 4.410 4.345 0.065 RESID 12 (V): C 175.056 175.056 174.621 0.435 RESID 12 (V): CA 61.731 61.731 59.826 1.905 RESID 12 (V): CB 34.285 34.285 34.047 0.238 RESID 12 (V): H 7.928 7.928 7.229 0.699 RESID 13 (S): N 121.836 121.836 122.948 -1.112 RESID 13 (S): HA 4.622 4.622 4.553 0.069 RESID 13 (S): C 175.300 175.300 174.361 0.939 RESID 13 (S): CA 59.802 59.802 59.296 0.506 RESID 13 (S): CB 63.802 63.802 63.681 0.121 RESID 13 (S): H 8.876 8.876 8.868 0.008 RESID 14 (G): N 113.163 113.163 114.092 -0.929 RESID 14 (G): C 172.710 172.710 172.178 0.532 RESID 14 (G): CA 46.539 46.539 44.853 1.686 RESID 14 (G): H 8.293 8.293 8.927 -0.634 RESID 15 (I): N 123.187 123.187 119.317 3.870 RESID 15 (I): HA 4.816 4.816 4.350 0.466 RESID 15 (I): C 175.337 175.337 174.065 1.272 RESID 15 (I): CA 59.289 59.289 58.719 0.570 RESID 15 (I): CB 41.576 41.576 41.488 0.088 RESID 15 (I): H 8.312 8.312 7.776 0.536 RESID 16 (I): N 127.686 127.686 123.684 4.002 RESID 16 (I): HA 4.984 4.984 4.566 0.418 RESID 16 (I): C 173.174 173.174 173.793 -0.619 RESID 16 (I): CA 59.710 59.710 59.450 0.260 RESID 16 (I): CB 41.731 41.731 41.862 -0.131 RESID 16 (I): H 9.437 9.437 8.819 0.618 RESID 17 (A): N 127.685 127.685 130.910 -3.225 RESID 17 (A): HA 5.085 5.085 5.115 -0.030 RESID 17 (A): C 176.150 176.150 176.517 -0.367 RESID 17 (A): CA 51.438 51.438 50.346 1.092 RESID 17 (A): CB 22.193 22.193 21.397 0.796 RESID 17 (A): H 8.967 8.967 8.558 0.409 RESID 18 (I): N 122.208 122.208 125.767 -3.559 RESID 18 (I): HA 4.605 4.605 4.443 0.162 RESID 18 (I): C 174.221 174.221 175.436 -1.215 RESID 18 (I): CA 60.623 60.623 61.053 -0.430 RESID 18 (I): CB 39.112 39.112 38.279 0.833 RESID 18 (I): H 8.671 8.671 8.464 0.207 RESID 19 (N): N 127.465 127.465 126.380 1.085 RESID 19 (N): HA 5.056 5.056 4.980 0.076 RESID 19 (N): C 174.699 174.699 174.079 0.620 RESID 19 (N): CA 51.628 51.628 52.074 -0.446 RESID 19 (N): CB 39.483 39.483 41.719 -2.236 RESID 19 (N): H 9.368 9.368 9.168 0.200 RESID 20 (E): N 121.531 121.531 124.778 -3.247 RESID 20 (E): HA 4.679 4.679 4.560 0.119 RESID 20 (E): C 176.086 176.086 174.700 1.386 RESID 20 (E): CA 55.821 55.821 56.217 -0.396 RESID 20 (E): CB 30.862 30.862 30.029 0.833 RESID 20 (E): H 9.037 9.037 8.784 0.253 RESID 21 (D): N 121.027 121.027 122.332 -1.305 RESID 21 (D): HA 4.617 4.617 4.621 -0.004 RESID 21 (D): C 175.619 175.619 175.681 -0.062 RESID 21 (D): CA 55.514 55.514 53.877 1.637 RESID 21 (D): CB 40.466 40.466 41.663 -1.196 RESID 21 (D): H 8.718 8.718 8.442 0.276 RESID 22 (V): N 112.994 112.994 120.239 -7.245 RESID 22 (V): HA 4.314 4.314 4.303 0.011 RESID 22 (V): C 173.348 173.348 175.380 -2.032 RESID 22 (V): CA 59.105 59.105 60.705 -1.600 RESID 22 (V): CB 33.997 33.997 33.239 0.758 RESID 22 (V): H 6.836 6.836 7.510 -0.674 RESID 23 (S): N 114.901 114.901 117.351 -2.450 RESID 23 (S): HA 4.727 4.727 4.562 0.165 RESID 23 (S): CA 53.980 53.980 57.498 -3.518 RESID 23 (S): CB 64.760 64.760 63.716 1.044 RESID 23 (S): H 8.037 8.037 8.427 -0.390 RESID 24 (P): HA 4.759 4.759 4.253 0.506 RESID 24 (P): C 174.725 174.725 176.246 -1.521 RESID 24 (P): CA 62.802 62.802 63.273 -0.471 RESID 24 (P): CB 34.717 34.717 31.825 2.892 RESID 25 (A): N 120.409 120.409 126.656 -6.247 RESID 25 (A): HA 4.505 4.505 4.020 0.485 RESID 25 (A): C 175.721 175.721 176.864 -1.143 RESID 25 (A): CA 52.529 52.529 53.348 -0.819 RESID 25 (A): CB 20.511 20.511 19.448 1.063 RESID 25 (A): H 7.976 7.976 8.537 -0.561 RESID 26 (E): N 115.349 115.349 121.982 -6.633 RESID 26 (E): HA 5.044 5.044 5.503 -0.459 RESID 26 (E): C 174.523 174.523 175.326 -0.803 RESID 26 (E): CA 54.015 54.015 54.236 -0.222 RESID 26 (E): CB 34.441 34.441 33.961 0.480 RESID 26 (E): H 7.847 7.847 8.170 -0.323 RESID 27 (L): N 124.629 124.629 126.073 -1.444 RESID 27 (L): HA 5.043 5.043 4.996 0.047 RESID 27 (L): C 174.666 174.666 175.207 -0.541 RESID 27 (L): CA 53.724 53.724 53.261 0.462 RESID 27 (L): CB 45.693 45.693 44.949 0.744 RESID 27 (L): H 8.892 8.892 9.041 -0.149 RESID 28 (T): N 121.622 121.622 122.415 -0.793 RESID 28 (T): HA 5.195 5.195 4.739 0.456 RESID 28 (T): C 172.580 172.580 173.082 -0.502 RESID 28 (T): CA 61.093 61.093 62.035 -0.942 RESID 28 (T): CB 71.437 71.437 69.939 1.498 RESID 28 (T): H 9.287 9.287 8.680 0.607 RESID 29 (W): N 128.858 128.858 131.393 -2.535 RESID 29 (W): HA 5.444 5.444 5.063 0.381 RESID 29 (W): C 173.841 173.841 174.411 -0.570 RESID 29 (W): CA 55.788 55.788 56.302 -0.514 RESID 29 (W): CB 32.170 32.170 30.516 1.654 RESID 29 (W): H 9.417 9.417 9.465 -0.048 RESID 30 (R): N 126.363 126.363 130.945 -4.582 RESID 30 (R): HA 4.821 4.821 4.940 -0.119 RESID 30 (R): C 174.691 174.691 175.407 -0.716 RESID 30 (R): CA 53.280 53.280 53.417 -0.137 RESID 30 (R): CB 33.787 33.787 32.842 0.945 RESID 30 (R): H 7.606 7.606 8.796 -1.190 RESID 31 (S): N 118.374 118.374 122.894 -4.520 RESID 31 (S): HA 4.474 4.474 3.664 0.810 RESID 31 (S): C 176.390 176.390 175.061 1.329 RESID 31 (S): CA 57.733 57.733 58.124 -0.391 RESID 31 (S): CB 64.241 64.241 63.561 0.680 RESID 31 (S): H 8.092 8.092 8.819 -0.727 RESID 32 (T): N 119.285 119.285 115.949 3.336 RESID 32 (T): HA 3.847 3.847 3.898 -0.052 RESID 32 (T): C 175.560 175.560 175.733 -0.173 RESID 32 (T): CA 66.124 66.124 66.010 0.114 RESID 32 (T): CB 68.466 68.466 68.617 -0.151 RESID 32 (T): H 8.543 8.543 8.232 0.311 RESID 33 (D): N 117.266 117.266 119.168 -1.902 RESID 33 (D): HA 4.620 4.620 4.492 0.128 RESID 33 (D): C 177.018 177.018 176.978 0.040 RESID 33 (D): CA 54.339 54.339 54.352 -0.014 RESID 33 (D): CB 41.039 41.039 41.255 -0.216 RESID 33 (D): H 8.225 8.225 8.275 -0.050 RESID 34 (G): N 109.131 109.131 106.661 2.470 RESID 34 (G): C 173.706 173.706 174.653 -0.947 RESID 34 (G): CA 45.385 45.385 45.311 0.074 RESID 34 (G): H 7.927 7.927 7.526 0.401 RESID 35 (D): N 117.993 117.993 120.574 -2.581 RESID 35 (D): HA 4.510 4.510 4.695 -0.185 RESID 35 (D): C 175.306 175.306 175.868 -0.562 RESID 35 (D): CA 54.864 54.864 54.623 0.241 RESID 35 (D): CB 41.079 41.079 42.208 -1.129 RESID 35 (D): H 8.254 8.254 8.253 0.001 RESID 36 (K): N 120.358 120.358 121.511 -1.153 RESID 36 (K): HA 4.834 4.834 4.776 0.058 RESID 36 (K): C 174.470 174.470 174.508 -0.038 RESID 36 (K): CA 55.514 55.514 55.584 -0.070 RESID 36 (K): CB 35.770 35.770 34.690 1.080 RESID 36 (K): H 7.762 7.762 8.227 -0.465 RESID 37 (V): N 121.764 121.764 125.758 -3.994 RESID 37 (V): HA 5.266 5.266 5.344 -0.078 RESID 37 (V): C 175.070 175.070 175.115 -0.045 RESID 37 (V): CA 60.287 60.287 60.758 -0.471 RESID 37 (V): CB 35.927 35.927 33.983 1.944 RESID 37 (V): H 8.541 8.541 8.740 -0.199 RESID 38 (H): N 126.146 126.146 127.738 -1.592 RESID 38 (H): HA 5.033 5.033 4.993 0.040 RESID 38 (H): C 173.255 173.255 173.796 -0.541 RESID 38 (H): CA 55.786 55.786 54.455 1.331 RESID 38 (H): CB 33.911 33.911 33.130 0.780 RESID 38 (H): H 9.657 9.657 9.595 0.062 RESID 39 (T): N 124.391 124.391 122.981 1.410 RESID 39 (T): HA 5.156 5.156 5.033 0.123 RESID 39 (T): C 173.060 173.060 173.319 -0.259 RESID 39 (T): CA 61.560 61.560 61.758 -0.198 RESID 39 (T): CB 70.687 70.687 70.234 0.453 RESID 39 (T): H 8.409 8.409 8.450 -0.041 RESID 40 (V): N 125.985 125.985 125.581 0.404 RESID 40 (V): HA 3.942 3.942 4.205 -0.263 RESID 40 (V): C 174.674 174.674 174.461 0.213 RESID 40 (V): CA 60.322 60.322 60.770 -0.448 RESID 40 (V): CB 34.328 34.328 34.594 -0.266 RESID 40 (V): H 9.401 9.401 9.172 0.229 RESID 41 (V): N 129.778 129.778 128.768 1.010 RESID 41 (V): HA 3.976 3.976 4.316 -0.340 RESID 41 (V): C 179.340 179.340 176.960 2.380 RESID 41 (V): CA 63.698 63.698 61.927 1.771 RESID 41 (V): CB 30.943 30.943 30.664 0.279 RESID 41 (V): H 9.037 9.037 8.958 0.079 RESID 42 (L): N 130.014 130.014 129.685 0.329 RESID 42 (L): HA 3.942 3.942 3.967 -0.025 RESID 42 (L): C 176.077 176.077 178.090 -2.013 RESID 42 (L): CA 58.613 58.613 58.532 0.081 RESID 42 (L): CB 40.702 40.702 40.728 -0.026 RESID 42 (L): H 9.191 9.191 8.915 0.276 RESID 43 (S): N 109.688 109.688 109.683 0.005 RESID 43 (S): HA 3.910 3.910 4.013 -0.103 RESID 43 (S): C 175.364 175.364 175.402 -0.038 RESID 43 (S): CA 59.565 59.565 60.294 -0.729 RESID 43 (S): CB 61.202 61.202 63.098 -1.896 RESID 43 (S): H 6.970 6.970 8.290 -1.320 RESID 44 (T): N 110.354 110.354 112.534 -2.180 RESID 44 (T): HA 4.501 4.501 4.256 0.245 RESID 44 (T): C 173.394 173.394 174.239 -0.845 RESID 44 (T): CA 62.031 62.031 63.426 -1.395 RESID 44 (T): CB 69.800 69.800 69.383 0.417 RESID 44 (T): H 7.654 7.654 7.525 0.129 RESID 45 (I): N 120.858 120.858 123.073 -2.215 RESID 45 (I): HA 4.303 4.303 4.298 0.005 RESID 45 (I): C 173.755 173.755 175.409 -1.654 RESID 45 (I): CA 57.813 57.813 60.774 -2.961 RESID 45 (I): CB 36.420 36.420 37.130 -0.710 RESID 45 (I): H 7.092 7.092 7.342 -0.250 RESID 46 (D): N 126.504 126.504 127.641 -1.137 RESID 46 (D): HA 4.711 4.711 4.553 0.158 RESID 46 (D): C 175.349 175.349 175.688 -0.339 RESID 46 (D): CA 54.768 54.768 56.294 -1.526 RESID 46 (D): CB 44.576 44.576 42.699 1.877 RESID 46 (D): H 9.336 9.336 9.111 0.225 RESID 47 (K): N 111.972 111.972 116.754 -4.782 RESID 47 (K): HA 4.777 4.777 4.756 0.021 RESID 47 (K): C 172.777 172.777 173.972 -1.195 RESID 47 (K): CA 54.606 54.606 55.056 -0.450 RESID 47 (K): CB 36.723 36.723 35.975 0.748 RESID 47 (K): H 7.548 7.548 7.596 -0.048 RESID 48 (L): N 123.104 123.104 124.839 -1.735 RESID 48 (L): HA 5.144 5.144 5.319 -0.175 RESID 48 (L): C 174.786 174.786 176.099 -1.313 RESID 48 (L): CA 53.158 53.158 53.264 -0.106 RESID 48 (L): CB 45.152 45.152 44.979 0.173 RESID 48 (L): H 8.943 8.943 8.581 0.362 RESID 49 (Q): N 121.369 121.369 122.804 -1.435 RESID 49 (Q): HA 5.300 5.300 4.704 0.596 RESID 49 (Q): C 174.555 174.555 174.167 0.388 RESID 49 (Q): CA 53.453 53.453 54.100 -0.647 RESID 49 (Q): CB 33.725 33.725 32.667 1.058 RESID 49 (Q): H 9.206 9.206 8.990 0.216 RESID 50 (A): N 122.404 122.404 123.073 -0.669 RESID 50 (A): HA 5.744 5.744 5.478 0.266 RESID 50 (A): C 176.893 176.893 176.166 0.727 RESID 50 (A): CA 50.451 50.451 51.206 -0.756 RESID 50 (A): CB 24.228 24.228 21.962 2.266 RESID 50 (A): H 9.183 9.183 8.308 0.875 RESID 51 (T): N 112.947 112.947 116.356 -3.409 RESID 51 (T): HA 4.551 4.551 4.283 0.268 RESID 51 (T): CA 59.100 59.100 61.229 -2.129 RESID 51 (T): CB 67.909 67.909 68.641 -0.732 RESID 51 (T): H 8.251 8.251 8.420 -0.169 RESID 52 (P): HA 4.528 4.528 4.417 0.111 RESID 52 (P): C 178.237 178.237 177.199 1.038 RESID 52 (P): CA 62.403 62.403 62.584 -0.181 RESID 52 (P): CB 32.651 32.651 32.147 0.504 RESID 53 (A): N 125.719 125.719 121.748 3.971 RESID 53 (A): HA 4.046 4.046 4.174 -0.128 RESID 53 (A): C 177.483 177.483 178.444 -0.961 RESID 53 (A): CA 54.810 54.810 53.945 0.865 RESID 53 (A): CB 18.059 18.059 18.558 -0.499 RESID 53 (A): H 8.977 8.977 8.358 0.619 RESID 54 (S): N 107.182 107.182 112.043 -4.861 RESID 54 (S): HA 4.243 4.243 4.409 -0.166 RESID 54 (S): C 174.749 174.749 174.721 0.028 RESID 54 (S): CA 58.017 58.017 59.074 -1.057 RESID 54 (S): CB 62.948 62.948 63.403 -0.455 RESID 54 (S): H 7.580 7.580 8.079 -0.499 RESID 55 (S): N 117.153 117.153 116.954 0.199 RESID 55 (S): HA 4.475 4.475 4.444 0.031 RESID 55 (S): C 174.748 174.748 174.456 0.292 RESID 55 (S): CA 57.377 57.377 58.335 -0.958 RESID 55 (S): CB 63.926 63.926 64.221 -0.295 RESID 55 (S): H 7.638 7.638 7.500 0.138 RESID 56 (E): N 124.695 124.695 123.904 0.791 RESID 56 (E): HA 4.158 4.158 4.376 -0.218 RESID 56 (E): C 177.700 177.700 176.908 0.792 RESID 56 (E): CA 57.709 57.709 56.750 0.959 RESID 56 (E): CB 29.609 29.609 29.765 -0.156 RESID 56 (E): H 8.849 8.849 8.701 0.148 RESID 57 (K): N 119.271 119.271 118.893 0.378 RESID 57 (K): HA 4.279 4.279 4.504 -0.225 RESID 57 (K): C 175.724 175.724 176.350 -0.626 RESID 57 (K): CA 55.936 55.936 55.149 0.787 RESID 57 (K): CB 33.696 33.696 33.592 0.104 RESID 57 (K): H 8.131 8.131 7.581 0.550 RESID 58 (M): N 123.812 123.812 117.541 6.271 RESID 58 (M): HA 4.300 4.300 4.837 -0.537 RESID 58 (M): C 173.986 173.986 175.225 -1.239 RESID 58 (M): CA 55.182 55.182 54.600 0.582 RESID 58 (M): CB 35.153 35.153 34.199 0.954 RESID 58 (M): H 8.852 8.852 8.704 0.148 RESID 59 (M): N 120.577 120.577 121.461 -0.884 RESID 59 (M): HA 5.867 5.867 5.280 0.587 RESID 59 (M): C 174.295 174.295 173.920 0.375 RESID 59 (M): CA 54.993 54.993 55.884 -0.891 RESID 59 (M): CB 39.392 39.392 37.910 1.482 RESID 59 (M): H 8.398 8.398 8.363 0.035 RESID 60 (L): N 118.074 118.074 121.570 -3.496 RESID 60 (L): HA 5.605 5.605 5.321 0.284 RESID 60 (L): C 175.431 175.431 175.712 -0.281 RESID 60 (L): CA 53.228 53.228 53.756 -0.528 RESID 60 (L): CB 47.564 47.564 46.006 1.558 RESID 60 (L): H 9.111 9.111 9.020 0.091 RESID 61 (R): N 121.153 121.153 121.645 -0.492 RESID 61 (R): HA 5.424 5.424 4.757 0.667 RESID 61 (R): C 173.401 173.401 174.295 -0.894 RESID 61 (R): CA 54.871 54.871 55.603 -0.732 RESID 61 (R): CB 35.008 35.008 33.419 1.589 RESID 61 (R): H 9.304 9.304 8.963 0.341 RESID 62 (L): N 126.808 126.808 129.381 -2.573 RESID 62 (L): HA 5.084 5.084 4.844 0.240 RESID 62 (L): C 175.411 175.411 175.731 -0.320 RESID 62 (L): CA 54.627 54.627 54.336 0.291 RESID 62 (L): CB 43.161 43.161 43.870 -0.709 RESID 62 (L): H 9.276 9.276 9.137 0.139 RESID 63 (I): N 123.262 123.262 125.391 -2.129 RESID 63 (I): HA 4.629 4.629 4.276 0.353 RESID 63 (I): C 176.350 176.350 175.353 0.997 RESID 63 (I): CA 59.694 59.694 58.796 0.898 RESID 63 (I): CB 38.320 38.320 36.135 2.185 RESID 63 (I): H 8.953 8.953 9.335 -0.382 RESID 64 (G): N 115.430 115.430 115.825 -0.395 RESID 64 (G): C 172.416 172.416 173.568 -1.152 RESID 64 (G): CA 45.534 45.534 44.384 1.150 RESID 64 (G): H 9.350 9.350 8.467 0.883 RESID 65 (K): N 119.208 119.208 125.825 -6.617 RESID 65 (K): HA 4.295 4.295 4.152 0.143 RESID 65 (K): C 177.456 177.456 176.669 0.787 RESID 65 (K): CA 56.530 56.530 57.472 -0.942 RESID 65 (K): CB 34.380 34.380 33.090 1.290 RESID 65 (K): H 8.333 8.333 8.665 -0.332 RESID 66 (V): N 122.256 122.256 122.275 -0.019 RESID 66 (V): HA 4.058 4.058 4.088 -0.030 RESID 66 (V): C 175.216 175.216 175.826 -0.610 RESID 66 (V): CA 62.123 62.123 61.355 0.768 RESID 66 (V): CB 33.178 33.178 33.866 -0.688 RESID 66 (V): H 8.641 8.641 7.963 0.678 RESID 67 (D): N 125.523 125.523 122.725 2.798 RESID 67 (D): HA 4.702 4.702 4.504 0.198 RESID 67 (D): C 176.603 176.603 177.168 -0.565 RESID 67 (D): CA 53.140 53.140 55.350 -2.210 RESID 67 (D): CB 40.986 40.986 41.895 -0.909 RESID 67 (D): H 8.449 8.449 8.424 0.025 RESID 68 (E): N 124.359 124.359 124.123 0.236 RESID 68 (E): HA 4.090 4.090 4.099 -0.009 RESID 68 (E): C 177.363 177.363 177.274 0.089 RESID 68 (E): CA 57.723 57.723 58.502 -0.779 RESID 68 (E): CB 29.524 29.524 29.451 0.073 RESID 68 (E): H 8.744 8.744 8.880 -0.136 RESID 69 (S): N 115.431 115.431 112.107 3.324 RESID 69 (S): HA 4.323 4.323 4.329 -0.006 RESID 69 (S): C 175.174 175.174 174.934 0.240 RESID 69 (S): CA 60.092 60.092 58.944 1.148 RESID 69 (S): CB 63.269 63.269 63.804 -0.535 RESID 69 (S): H 8.489 8.489 8.055 0.434 RESID 70 (K): N 121.620 121.620 119.284 2.336 RESID 70 (K): HA 4.402 4.402 3.860 0.542 RESID 70 (K): C 176.113 176.113 176.652 -0.539 RESID 70 (K): CA 55.327 55.327 58.632 -3.305 RESID 70 (K): CB 32.469 32.469 30.077 2.392 RESID 70 (K): H 7.674 7.674 8.358 -0.684 RESID 71 (K): N 120.790 120.790 123.631 -2.841 RESID 71 (K): HA 4.401 4.401 4.450 -0.049 RESID 71 (K): C 176.082 176.082 177.021 -0.939 RESID 71 (K): CA 56.618 56.618 56.912 -0.294 RESID 71 (K): CB 33.219 33.219 32.666 0.553 RESID 71 (K): H 7.706 7.706 8.125 -0.419 RESID 72 (R): N 121.972 121.972 123.873 -1.901 RESID 72 (R): HA 4.585 4.585 4.698 -0.113 RESID 72 (R): C 175.131 175.131 174.840 0.291 RESID 72 (R): CA 54.971 54.971 54.717 0.254 RESID 72 (R): CB 32.338 32.338 32.481 -0.143 RESID 72 (R): H 8.414 8.414 9.264 -0.850 RESID 73 (K): N 121.176 121.176 119.508 1.668 RESID 73 (K): HA 4.915 4.915 4.580 0.335 RESID 73 (K): C 176.935 176.935 175.458 1.477 RESID 73 (K): CA 55.273 55.273 54.935 0.337 RESID 73 (K): CB 34.561 34.561 33.838 0.723 RESID 73 (K): H 8.386 8.386 8.433 -0.047 RESID 74 (D): N 122.023 122.023 122.139 -0.116 RESID 74 (D): HA 4.642 4.642 4.724 -0.082 RESID 74 (D): C 177.387 177.387 177.987 -0.600 RESID 74 (D): CA 52.817 52.817 53.705 -0.888 RESID 74 (D): CB 40.969 40.969 42.524 -1.555 RESID 74 (D): H 8.575 8.575 8.440 0.135 RESID 75 (N): N 116.185 116.185 118.454 -2.269 RESID 75 (N): HA 4.527 4.527 4.470 0.057 RESID 75 (N): C 175.911 175.911 175.776 0.135 RESID 75 (N): CA 54.797 54.797 55.523 -0.726 RESID 75 (N): CB 38.208 38.208 37.899 0.309 RESID 75 (N): H 8.419 8.419 8.602 -0.183 RESID 76 (E): N 118.907 118.907 118.263 0.644 RESID 76 (E): HA 4.378 4.378 4.370 0.008 RESID 76 (E): C 176.475 176.475 175.885 0.590 RESID 76 (E): CA 56.177 56.177 55.782 0.395 RESID 76 (E): CB 30.076 30.076 30.054 0.022 RESID 76 (E): H 8.154 8.154 8.271 -0.117 RESID 77 (G): N 108.004 108.004 109.397 -1.393 RESID 77 (G): C 174.155 174.155 174.904 -0.749 RESID 77 (G): CA 45.230 45.230 45.654 -0.424 RESID 77 (G): H 8.094 8.094 7.944 0.150 RESID 78 (N): N 119.879 119.879 116.531 3.348 RESID 78 (N): HA 4.723 4.723 4.460 0.263 RESID 78 (N): C 174.939 174.939 175.051 -0.112 RESID 78 (N): CA 52.930 52.930 53.940 -1.010 RESID 78 (N): CB 39.047 39.047 38.709 0.338 RESID 78 (N): H 8.560 8.560 8.482 0.078 RESID 79 (E): N 121.609 121.609 117.064 4.545 RESID 79 (E): HA 4.475 4.475 4.381 0.094 RESID 79 (E): C 176.208 176.208 174.564 1.644 RESID 79 (E): CA 56.618 56.618 56.610 0.008 RESID 79 (E): CB 30.573 30.573 28.828 1.745 RESID 79 (E): H 8.679 8.679 7.966 0.713 RESID 80 (V): N 123.870 123.870 121.967 1.903 RESID 80 (V): HA 4.252 4.252 4.369 -0.117 RESID 80 (V): C 175.435 175.435 174.595 0.840 RESID 80 (V): CA 61.361 61.361 60.930 0.431 RESID 80 (V): CB 33.633 33.633 34.760 -1.127 RESID 80 (V): H 8.580 8.580 8.696 -0.116 RESID 81 (V): N 126.420 126.420 125.621 0.799 RESID 81 (V): HA 4.418 4.418 4.470 -0.052 RESID 81 (V): CA 59.626 59.626 58.018 1.608 RESID 81 (V): CB 33.062 33.062 32.607 0.455 RESID 81 (V): H 8.402 8.402 8.493 -0.091 RESID 82 (P): HA 4.417 4.417 4.483 -0.066 RESID 82 (P): C 175.972 175.972 175.661 0.311 RESID 82 (P): CA 62.565 62.565 62.965 -0.400 RESID 82 (P): CB 32.251 32.251 32.212 0.039 RESID 83 (K): N 121.636 121.636 124.991 -3.355 RESID 83 (K): HA 4.536 4.536 4.473 0.063 RESID 83 (K): CA 53.798 53.798 53.711 0.088 RESID 83 (K): CB 32.409 32.409 33.012 -0.603 RESID 83 (K): H 8.294 8.294 8.172 0.122 RESID 84 (P): HA 4.284 4.284 4.410 -0.127 RESID 84 (P): C 176.764 176.764 175.601 1.163 RESID 84 (P): CA 62.493 62.493 63.060 -0.567 RESID 84 (P): CB 32.655 32.655 32.211 0.444 RESID 85 (Q): N 121.416 121.416 122.052 -0.636 RESID 85 (Q): HA 4.132 4.132 4.181 -0.050 RESID 85 (Q): C 174.852 174.852 175.452 -0.600 RESID 85 (Q): CA 56.060 56.060 55.959 0.102 RESID 85 (Q): CB 29.855 29.855 28.339 1.516 RESID 85 (Q): H 8.452 8.452 8.542 -0.090 RESID 86 (R): N 120.936 120.936 122.656 -1.720 RESID 86 (R): HA 5.172 5.172 4.836 0.336 RESID 86 (R): C 174.992 174.992 175.020 -0.028 RESID 86 (R): CA 54.402 54.402 54.058 0.344 RESID 86 (R): CB 33.429 33.429 33.456 -0.027 RESID 86 (R): H 8.250 8.250 8.255 -0.005 RESID 87 (H): N 120.565 120.565 121.539 -0.974 RESID 87 (H): HA 4.709 4.709 4.806 -0.097 RESID 87 (H): C 173.682 173.682 173.121 0.561 RESID 87 (H): CA 54.309 54.309 54.905 -0.596 RESID 87 (H): CB 33.219 33.219 30.877 2.342 RESID 87 (H): H 8.640 8.640 8.999 -0.359 RESID 88 (M): N 126.604 126.604 124.575 2.029 RESID 88 (M): HA 5.314 5.314 4.555 0.759 RESID 88 (M): C 173.456 173.456 173.863 -0.407 RESID 88 (M): CA 54.846 54.846 54.144 0.702 RESID 88 (M): CB 35.530 35.530 34.374 1.156 RESID 88 (M): H 8.732 8.732 8.602 0.130 RESID 89 (F): N 122.330 122.330 124.131 -1.801 RESID 89 (F): HA 5.204 5.204 5.586 -0.382 RESID 89 (F): C 174.358 174.358 174.954 -0.596 RESID 89 (F): CA 56.393 56.393 55.336 1.057 RESID 89 (F): CB 44.121 44.121 41.279 2.842 RESID 89 (F): H 9.010 9.010 8.323 0.687 RESID 90 (S): N 116.015 116.015 116.543 -0.528 RESID 90 (S): HA 5.688 5.688 4.978 0.710 RESID 90 (S): C 173.008 173.008 173.635 -0.627 RESID 90 (S): CA 56.662 56.662 57.084 -0.422 RESID 90 (S): CB 64.633 64.633 64.109 0.524 RESID 90 (S): H 8.668 8.668 9.038 -0.370 RESID 91 (F): N 120.694 120.694 124.267 -3.573 RESID 91 (F): HA 4.891 4.891 4.922 -0.031 RESID 91 (F): C 174.404 174.404 175.924 -1.520 RESID 91 (F): CA 57.407 57.407 57.105 0.303 RESID 91 (F): CB 43.362 43.362 41.603 1.759 RESID 91 (F): H 9.034 9.034 8.861 0.173 RESID 92 (N): N 115.828 115.828 116.100 -0.272 RESID 92 (N): HA 5.091 5.091 4.819 0.272 RESID 92 (N): C 174.806 174.806 174.131 0.675 RESID 92 (N): CA 52.209 52.209 53.443 -1.234 RESID 92 (N): CB 39.968 39.968 40.364 -0.396 RESID 92 (N): H 9.124 9.124 9.024 0.100 RESID 93 (N): N 118.291 118.291 117.168 1.123 RESID 93 (N): HA 4.896 4.896 4.828 0.068 RESID 93 (N): C 174.500 174.500 175.151 -0.651 RESID 93 (N): CA 52.983 52.983 52.348 0.635 RESID 93 (N): CB 41.935 41.935 40.084 1.851 RESID 93 (N): H 7.272 7.272 7.909 -0.637 RESID 94 (R): N 128.964 128.964 126.834 2.130 RESID 94 (R): HA 3.862 3.862 4.115 -0.253 RESID 94 (R): C 176.714 176.714 177.706 -0.992 RESID 94 (R): CA 59.161 59.161 58.289 0.872 RESID 94 (R): CB 30.096 30.096 29.989 0.107 RESID 94 (R): H 9.319 9.319 8.972 0.347 RESID 95 (T): N 115.620 115.620 117.075 -1.455 RESID 95 (T): HA 4.022 4.022 4.071 -0.049 RESID 95 (T): C 176.610 176.610 176.234 0.376 RESID 95 (T): CA 66.333 66.333 66.728 -0.395 RESID 95 (T): CB 68.284 68.284 68.731 -0.447 RESID 95 (T): H 7.997 7.997 8.646 -0.649 RESID 96 (V): N 121.797 121.797 122.024 -0.227 RESID 96 (V): HA 3.769 3.769 3.552 0.217 RESID 96 (V): C 177.458 177.458 177.972 -0.514 RESID 96 (V): CA 66.023 66.023 66.701 -0.678 RESID 96 (V): CB 32.228 32.228 31.623 0.605 RESID 96 (V): H 7.590 7.590 8.030 -0.440 RESID 97 (M): N 117.351 117.351 116.692 0.659 RESID 97 (M): HA 2.326 2.326 3.758 -1.432 RESID 97 (M): C 177.129 177.129 177.183 -0.054 RESID 97 (M): CA 59.601 59.601 58.830 0.771 RESID 97 (M): CB 32.599 32.599 31.542 1.057 RESID 97 (M): H 7.324 7.324 8.351 -1.027 RESID 98 (D): N 118.005 118.005 119.818 -1.813 RESID 98 (D): HA 4.307 4.307 4.283 0.024 RESID 98 (D): C 178.760 178.760 178.179 0.581 RESID 98 (D): CA 57.695 57.695 57.845 -0.150 RESID 98 (D): CB 39.793 39.793 40.889 -1.095 RESID 98 (D): H 8.703 8.703 7.609 1.094 RESID 99 (N): N 120.289 120.289 118.561 1.728 RESID 99 (N): HA 4.475 4.475 4.521 -0.046 RESID 99 (N): C 178.049 178.049 177.998 0.051 RESID 99 (N): CA 56.120 56.120 55.976 0.144 RESID 99 (N): CB 38.484 38.484 38.483 0.001 RESID 99 (N): H 8.102 8.102 7.953 0.149 RESID 100 (I): N 121.008 121.008 122.046 -1.038 RESID 100 (I): HA 3.632 3.632 3.922 -0.290 RESID 100 (I): C 177.363 177.363 178.090 -0.727 RESID 100 (I): CA 62.735 62.735 64.426 -1.691 RESID 100 (I): CB 35.716 35.716 36.724 -1.008 RESID 100 (I): H 8.029 8.029 8.798 -0.769 RESID 101 (K): N 120.688 120.688 120.742 -0.054 RESID 101 (K): HA 3.660 3.660 3.928 -0.268 RESID 101 (K): C 177.135 177.135 178.910 -1.775 RESID 101 (K): CA 60.407 60.407 59.548 0.859 RESID 101 (K): CB 32.896 32.896 32.277 0.619 RESID 101 (K): H 8.905 8.905 8.179 0.726 RESID 102 (M): N 116.315 116.315 114.793 1.522 RESID 102 (M): HA 4.217 4.217 4.296 -0.079 RESID 102 (M): C 178.914 178.914 178.679 0.235 RESID 102 (M): CA 58.524 58.524 58.569 -0.045 RESID 102 (M): CB 32.514 32.514 32.112 0.402 RESID 102 (M): H 8.051 8.051 7.991 0.060 RESID 103 (T): N 118.115 118.115 118.067 0.048 RESID 103 (T): HA 4.072 4.072 3.804 0.268 RESID 103 (T): C 176.381 176.381 176.431 -0.050 RESID 103 (T): CA 66.307 66.307 66.566 -0.259 RESID 103 (T): CB 67.872 67.872 68.870 -0.998 RESID 103 (T): H 7.707 7.707 7.669 0.038 RESID 104 (L): N 119.344 119.344 121.525 -2.181 RESID 104 (L): HA 3.867 3.867 3.899 -0.032 RESID 104 (L): C 178.001 178.001 178.816 -0.815 RESID 104 (L): CA 58.007 58.007 58.487 -0.480 RESID 104 (L): CB 42.747 42.747 41.608 1.139 RESID 104 (L): H 8.535 8.535 7.894 0.641 RESID 105 (Q): N 118.941 118.941 116.492 2.449 RESID 105 (Q): HA 3.921 3.921 3.869 0.052 RESID 105 (Q): C 178.769 178.769 178.601 0.168 RESID 105 (Q): CA 59.332 59.332 59.159 0.173 RESID 105 (Q): CB 28.215 28.215 28.210 0.005 RESID 105 (Q): H 8.671 8.671 8.477 0.194 RESID 106 (Q): N 118.101 118.101 118.730 -0.629 RESID 106 (Q): HA 4.001 4.001 4.109 -0.108 RESID 106 (Q): C 178.531 178.531 177.748 0.783 RESID 106 (Q): CA 58.720 58.720 58.401 0.319 RESID 106 (Q): CB 28.497 28.497 28.587 -0.090 RESID 106 (Q): H 7.584 7.584 7.755 -0.171 RESID 107 (I): N 120.124 120.124 118.796 1.328 RESID 107 (I): HA 3.468 3.468 3.918 -0.450 RESID 107 (I): C 177.495 177.495 177.942 -0.447 RESID 107 (I): CA 65.381 65.381 64.509 0.872 RESID 107 (I): CB 39.171 39.171 38.701 0.470 RESID 107 (I): H 7.810 7.810 7.889 -0.079 RESID 108 (I): N 117.537 117.537 121.004 -3.467 RESID 108 (I): HA 3.779 3.779 3.766 0.013 RESID 108 (I): C 179.098 179.098 178.309 0.789 RESID 108 (I): CA 65.498 65.498 65.779 -0.281 RESID 108 (I): CB 38.179 38.179 37.668 0.511 RESID 108 (I): H 8.760 8.760 8.430 0.330 RESID 109 (S): N 114.087 114.087 114.859 -0.772 RESID 109 (S): HA 4.195 4.195 4.073 0.122 RESID 109 (S): C 176.243 176.243 176.341 -0.098 RESID 109 (S): CA 61.703 61.703 61.373 0.330 RESID 109 (S): CB 62.813 62.813 62.959 -0.146 RESID 109 (S): H 7.846 7.846 8.437 -0.591 RESID 110 (R): N 121.134 121.134 120.800 0.334 RESID 110 (R): HA 4.134 4.134 4.079 0.055 RESID 110 (R): C 178.622 178.622 177.310 1.312 RESID 110 (R): CA 58.494 58.494 58.778 -0.284 RESID 110 (R): CB 29.869 29.869 30.066 -0.197 RESID 110 (R): H 7.529 7.529 8.069 -0.540 RESID 111 (Y): N 117.237 117.237 117.454 -0.217 RESID 111 (Y): HA 4.750 4.750 4.466 0.284 RESID 111 (Y): C 177.148 177.148 177.998 -0.850 RESID 111 (Y): CA 57.885 57.885 60.726 -2.841 RESID 111 (Y): CB 37.510 37.510 39.194 -1.684 RESID 111 (Y): H 7.495 7.495 7.765 -0.270 RESID 112 (K): N 120.835 120.835 119.546 1.289 RESID 112 (K): HA 4.324 4.324 4.176 0.148 RESID 112 (K): C 177.413 177.413 178.384 -0.971 RESID 112 (K): CA 57.658 57.658 59.081 -1.423 RESID 112 (K): CB 32.803 32.803 31.982 0.821 RESID 112 (K): H 7.779 7.779 8.639 -0.860 RESID 113 (D): N 120.460 120.460 119.580 0.880 RESID 113 (D): HA 4.628 4.628 4.497 0.131 RESID 113 (D): C 176.557 176.557 176.350 0.207 RESID 113 (D): CA 54.538 54.538 55.921 -1.383 RESID 113 (D): CB 41.120 41.120 40.938 0.182 RESID 113 (D): H 8.220 8.220 7.825 0.395 RESID 114 (A): N 123.641 123.641 119.957 3.684 RESID 114 (A): HA 4.340 4.340 4.592 -0.252 RESID 114 (A): C 177.969 177.969 176.062 1.907 RESID 114 (A): CA 52.968 52.968 51.545 1.423 RESID 114 (A): CB 19.190 19.190 19.825 -0.635 RESID 114 (A): H 8.021 8.021 7.405 0.616 N HA C CA CB H RESID 3 (H): ----- 0.141 0.008 -0.835 1.409 ----- RESID 4 (S): 0.967 0.174 0.548 -0.749 -0.712 0.237 RESID 5 (G): -0.683 ----- -0.938 -0.103 ----- -0.324 RESID 6 (A): 1.876 0.498 1.039 0.459 -0.390 0.143 RESID 7 (A): -3.961 -0.063 0.956 1.121 1.824 -0.039 RESID 8 (I): 3.936 -0.007 0.571 -0.707 0.651 0.427 RESID 9 (F): -0.373 -0.708 -0.996 0.873 -0.911 -0.486 RESID 10 (E): -1.350 -0.486 -0.024 -0.283 -0.181 -0.124 RESID 11 (K): -5.561 -0.516 0.277 1.433 -0.971 -0.475 RESID 12 (V): 2.610 0.065 0.435 1.905 0.238 0.699 RESID 13 (S): -1.112 0.069 0.939 0.506 0.121 0.008 RESID 14 (G): -0.929 ----- 0.532 1.686 ----- -0.634 RESID 15 (I): 3.870 0.466 1.272 0.570 0.088 0.536 RESID 16 (I): 4.002 0.418 -0.619 0.260 -0.131 0.618 RESID 17 (A): -3.225 -0.030 -0.367 1.092 0.796 0.409 RESID 18 (I): -3.559 0.162 -1.215 -0.430 0.833 0.207 RESID 19 (N): 1.085 0.076 0.620 -0.446 -2.236 0.200 RESID 20 (E): -3.247 0.119 1.386 -0.396 0.833 0.253 RESID 21 (D): -1.305 -0.004 -0.062 1.637 -1.196 0.276 RESID 22 (V): -7.245 0.011 -2.032 -1.600 0.758 -0.674 RESID 23 (S): -2.450 0.165 ----- -3.518 1.044 -0.390 RESID 24 (P): ----- 0.506 -1.521 -0.471 2.892 ----- RESID 25 (A): -6.247 0.485 -1.143 -0.819 1.063 -0.561 RESID 26 (E): -6.633 -0.459 -0.803 -0.222 0.480 -0.323 RESID 27 (L): -1.444 0.047 -0.541 0.462 0.744 -0.149 RESID 28 (T): -0.793 0.456 -0.502 -0.942 1.498 0.607 RESID 29 (W): -2.535 0.381 -0.570 -0.514 1.654 -0.048 RESID 30 (R): -4.582 -0.119 -0.716 -0.137 0.945 -1.190 RESID 31 (S): -4.520 0.810 1.329 -0.391 0.680 -0.727 RESID 32 (T): 3.336 -0.052 -0.173 0.114 -0.151 0.311 RESID 33 (D): -1.902 0.128 0.040 -0.014 -0.216 -0.050 RESID 34 (G): 2.470 ----- -0.947 0.074 ----- 0.401 RESID 35 (D): -2.581 -0.185 -0.562 0.241 -1.129 0.001 RESID 36 (K): -1.153 0.058 -0.038 -0.070 1.080 -0.465 RESID 37 (V): -3.994 -0.078 -0.045 -0.471 1.944 -0.199 RESID 38 (H): -1.592 0.040 -0.541 1.331 0.780 0.062 RESID 39 (T): 1.410 0.123 -0.259 -0.198 0.453 -0.041 RESID 40 (V): 0.404 -0.263 0.213 -0.448 -0.266 0.229 RESID 41 (V): 1.010 -0.340 2.380 1.771 0.279 0.079 RESID 42 (L): 0.329 -0.025 -2.013 0.081 -0.026 0.276 RESID 43 (S): 0.005 -0.103 -0.038 -0.729 -1.896 -1.320 RESID 44 (T): -2.180 0.245 -0.845 -1.395 0.417 0.129 RESID 45 (I): -2.215 0.005 -1.654 -2.961 -0.710 -0.250 RESID 46 (D): -1.137 0.158 -0.339 -1.526 1.877 0.225 RESID 47 (K): -4.782 0.021 -1.195 -0.450 0.748 -0.048 RESID 48 (L): -1.735 -0.175 -1.313 -0.106 0.173 0.362 RESID 49 (Q): -1.435 0.596 0.388 -0.647 1.058 0.216 RESID 50 (A): -0.669 0.266 0.727 -0.756 2.266 0.875 RESID 51 (T): -3.409 0.268 ----- -2.129 -0.732 -0.169 RESID 52 (P): ----- 0.111 1.038 -0.181 0.504 ----- RESID 53 (A): 3.971 -0.128 -0.961 0.865 -0.499 0.619 RESID 54 (S): -4.861 -0.166 0.028 -1.057 -0.455 -0.499 RESID 55 (S): 0.199 0.031 0.292 -0.958 -0.295 0.138 RESID 56 (E): 0.791 -0.218 0.792 0.959 -0.156 0.148 RESID 57 (K): 0.378 -0.225 -0.626 0.787 0.104 0.550 RESID 58 (M): 6.271 -0.537 -1.239 0.582 0.954 0.148 RESID 59 (M): -0.884 0.587 0.375 -0.891 1.482 0.035 RESID 60 (L): -3.496 0.284 -0.281 -0.528 1.558 0.091 RESID 61 (R): -0.492 0.667 -0.894 -0.732 1.589 0.341 RESID 62 (L): -2.573 0.240 -0.320 0.291 -0.709 0.139 RESID 63 (I): -2.129 0.353 0.997 0.898 2.185 -0.382 RESID 64 (G): -0.395 ----- -1.152 1.150 ----- 0.883 RESID 65 (K): -6.617 0.143 0.787 -0.942 1.290 -0.332 RESID 66 (V): -0.019 -0.030 -0.610 0.768 -0.688 0.678 RESID 67 (D): 2.798 0.198 -0.565 -2.210 -0.909 0.025 RESID 68 (E): 0.236 -0.009 0.089 -0.779 0.073 -0.136 RESID 69 (S): 3.324 -0.006 0.240 1.148 -0.535 0.434 RESID 70 (K): 2.336 0.542 -0.539 -3.305 2.392 -0.684 RESID 71 (K): -2.841 -0.049 -0.939 -0.294 0.553 -0.419 RESID 72 (R): -1.901 -0.113 0.291 0.254 -0.143 -0.850 RESID 73 (K): 1.668 0.335 1.477 0.337 0.723 -0.047 RESID 74 (D): -0.116 -0.082 -0.600 -0.888 -1.555 0.135 RESID 75 (N): -2.269 0.057 0.135 -0.726 0.309 -0.183 RESID 76 (E): 0.644 0.008 0.590 0.395 0.022 -0.117 RESID 77 (G): -1.393 ----- -0.749 -0.424 ----- 0.150 RESID 78 (N): 3.348 0.263 -0.112 -1.010 0.338 0.078 RESID 79 (E): 4.545 0.094 1.644 0.008 1.745 0.713 RESID 80 (V): 1.903 -0.117 0.840 0.431 -1.127 -0.116 RESID 81 (V): 0.799 -0.052 ----- 1.608 0.455 -0.091 RESID 82 (P): ----- -0.066 0.311 -0.400 0.039 ----- RESID 83 (K): -3.355 0.063 ----- 0.088 -0.603 0.122 RESID 84 (P): ----- -0.127 1.163 -0.567 0.444 ----- RESID 85 (Q): -0.636 -0.050 -0.600 0.102 1.516 -0.090 RESID 86 (R): -1.720 0.336 -0.028 0.344 -0.027 -0.005 RESID 87 (H): -0.974 -0.097 0.561 -0.596 2.342 -0.359 RESID 88 (M): 2.029 0.759 -0.407 0.702 1.156 0.130 RESID 89 (F): -1.801 -0.382 -0.596 1.057 2.842 0.687 RESID 90 (S): -0.528 0.710 -0.627 -0.422 0.524 -0.370 RESID 91 (F): -3.573 -0.031 -1.520 0.303 1.759 0.173 RESID 92 (N): -0.272 0.272 0.675 -1.234 -0.396 0.100 RESID 93 (N): 1.123 0.068 -0.651 0.635 1.851 -0.637 RESID 94 (R): 2.130 -0.253 -0.992 0.872 0.107 0.347 RESID 95 (T): -1.455 -0.049 0.376 -0.395 -0.447 -0.649 RESID 96 (V): -0.227 0.217 -0.514 -0.678 0.605 -0.440 RESID 97 (M): 0.659 -1.432 -0.054 0.771 1.057 -1.027 RESID 98 (D): -1.813 0.024 0.581 -0.150 -1.095 1.094 RESID 99 (N): 1.728 -0.046 0.051 0.144 0.001 0.149 RESID 100 (I): -1.038 -0.290 -0.727 -1.691 -1.008 -0.769 RESID 101 (K): -0.054 -0.268 -1.775 0.859 0.619 0.726 RESID 102 (M): 1.522 -0.079 0.235 -0.045 0.402 0.060 RESID 103 (T): 0.048 0.268 -0.050 -0.259 -0.998 0.038 RESID 104 (L): -2.181 -0.032 -0.815 -0.480 1.139 0.641 RESID 105 (Q): 2.449 0.052 0.168 0.173 0.005 0.194 RESID 106 (Q): -0.629 -0.108 0.783 0.319 -0.090 -0.171 RESID 107 (I): 1.328 -0.450 -0.447 0.872 0.470 -0.079 RESID 108 (I): -3.467 0.013 0.789 -0.281 0.511 0.330 RESID 109 (S): -0.772 0.122 -0.098 0.330 -0.146 -0.591 RESID 110 (R): 0.334 0.055 1.312 -0.284 -0.197 -0.540 RESID 111 (Y): -0.217 0.284 -0.850 -2.841 -1.684 -0.270 RESID 112 (K): 1.289 0.148 -0.971 -1.423 0.821 -0.860 RESID 113 (D): 0.880 0.131 0.207 -1.383 0.182 0.395 RESID 114 (A): 3.684 -0.252 1.907 1.423 -0.635 0.616 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 108 Average Difference: 0.627 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 118 Average Difference: -0.054 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 108 Average Difference: 0.101 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 113 Average Difference: 0.159 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 108 Average Difference: -0.344 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 108 Average Difference: 0.008 +/- 0.459 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 116.374 -3.154 RESID 2 (S): HA 4.409 4.409 4.121 0.288 RESID 2 (S): CA 58.565 58.565 59.646 -1.081 RESID 2 (S): CB 63.414 63.414 62.599 0.816 RESID 2 (S): H 8.081 8.081 8.149 -0.068 RESID 3 (H): HA 4.681 4.681 3.977 0.704 RESID 3 (H): C 173.780 173.780 173.388 0.392 RESID 3 (H): CA 56.289 56.289 58.512 -2.223 RESID 3 (H): CB 31.190 31.190 29.506 1.684 RESID 4 (S): N 113.484 113.484 111.532 1.952 RESID 4 (S): HA 5.505 5.505 5.405 0.100 RESID 4 (S): C 173.501 173.501 173.094 0.407 RESID 4 (S): CA 56.954 56.954 57.764 -0.810 RESID 4 (S): CB 65.891 65.891 67.266 -1.375 RESID 4 (S): H 7.847 7.847 7.667 0.180 RESID 5 (G): N 106.967 106.967 106.945 0.022 RESID 5 (G): C 170.858 170.858 171.820 -0.962 RESID 5 (G): CA 45.450 45.450 45.627 -0.177 RESID 5 (G): H 8.372 8.372 8.701 -0.329 RESID 6 (A): N 125.195 125.195 123.486 1.709 RESID 6 (A): HA 4.959 4.959 4.488 0.471 RESID 6 (A): C 176.769 176.769 175.571 1.198 RESID 6 (A): CA 52.665 52.665 52.347 0.318 RESID 6 (A): CB 19.395 19.395 19.793 -0.397 RESID 6 (A): H 8.655 8.655 8.544 0.111 RESID 7 (A): N 119.996 119.996 123.484 -3.488 RESID 7 (A): HA 4.657 4.657 4.847 -0.190 RESID 7 (A): C 176.641 176.641 175.631 1.010 RESID 7 (A): CA 51.664 51.664 50.504 1.160 RESID 7 (A): CB 24.062 24.062 22.158 1.904 RESID 7 (A): H 8.394 8.394 8.399 -0.005 RESID 8 (I): N 125.532 125.532 120.247 5.285 RESID 8 (I): HA 4.983 4.983 5.082 -0.099 RESID 8 (I): C 175.220 175.220 174.336 0.884 RESID 8 (I): CA 59.884 59.884 60.231 -0.347 RESID 8 (I): CB 39.627 39.627 40.766 -1.139 RESID 8 (I): H 9.386 9.386 8.923 0.463 RESID 9 (F): N 128.767 128.767 128.627 0.140 RESID 9 (F): HA 4.300 4.300 4.538 -0.238 RESID 9 (F): C 173.883 173.883 174.542 -0.659 RESID 9 (F): CA 56.269 56.269 55.235 1.034 RESID 9 (F): CB 39.568 39.568 39.569 -0.000 RESID 9 (F): H 8.459 8.459 8.982 -0.523 RESID 10 (E): N 126.457 126.457 128.590 -2.133 RESID 10 (E): HA 3.189 3.189 3.688 -0.499 RESID 10 (E): C 175.160 175.160 175.265 -0.105 RESID 10 (E): CA 56.736 56.736 56.757 -0.021 RESID 10 (E): CB 26.787 26.787 27.084 -0.296 RESID 10 (E): H 8.781 8.781 8.681 0.100 RESID 11 (K): N 105.522 105.522 110.420 -4.898 RESID 11 (K): HA 3.392 3.392 3.902 -0.510 RESID 11 (K): C 175.487 175.487 175.905 -0.418 RESID 11 (K): CA 58.485 58.485 57.298 1.187 RESID 11 (K): CB 30.123 30.123 31.058 -0.935 RESID 11 (K): H 7.943 7.943 8.435 -0.492 RESID 12 (V): N 123.689 123.689 121.473 2.216 RESID 12 (V): HA 4.410 4.410 4.304 0.106 RESID 12 (V): C 175.056 175.056 174.654 0.402 RESID 12 (V): CA 61.731 61.731 60.872 0.859 RESID 12 (V): CB 34.285 34.285 33.701 0.584 RESID 12 (V): H 7.928 7.928 7.254 0.674 RESID 13 (S): N 121.836 121.836 123.096 -1.260 RESID 13 (S): HA 4.622 4.622 4.718 -0.096 RESID 13 (S): C 175.300 175.300 174.457 0.843 RESID 13 (S): CA 59.802 59.802 58.344 1.458 RESID 13 (S): CB 63.802 63.802 63.978 -0.176 RESID 13 (S): H 8.876 8.876 8.841 0.035 RESID 14 (G): N 113.163 113.163 114.866 -1.703 RESID 14 (G): C 172.710 172.710 172.289 0.421 RESID 14 (G): CA 46.539 46.539 44.981 1.558 RESID 14 (G): H 8.293 8.293 9.234 -0.941 RESID 15 (I): N 123.187 123.187 119.380 3.807 RESID 15 (I): HA 4.816 4.816 4.451 0.365 RESID 15 (I): C 175.337 175.337 174.073 1.264 RESID 15 (I): CA 59.289 59.289 58.910 0.379 RESID 15 (I): CB 41.576 41.576 41.731 -0.155 RESID 15 (I): H 8.312 8.312 8.227 0.085 RESID 16 (I): N 127.686 127.686 123.933 3.753 RESID 16 (I): HA 4.984 4.984 4.644 0.340 RESID 16 (I): C 173.174 173.174 173.837 -0.663 RESID 16 (I): CA 59.710 59.710 59.419 0.291 RESID 16 (I): CB 41.731 41.731 41.760 -0.028 RESID 16 (I): H 9.437 9.437 8.847 0.590 RESID 17 (A): N 127.685 127.685 131.026 -3.341 RESID 17 (A): HA 5.085 5.085 5.150 -0.065 RESID 17 (A): C 176.150 176.150 176.618 -0.468 RESID 17 (A): CA 51.438 51.438 50.373 1.065 RESID 17 (A): CB 22.193 22.193 21.461 0.732 RESID 17 (A): H 8.967 8.967 8.717 0.250 RESID 18 (I): N 122.208 122.208 125.966 -3.758 RESID 18 (I): HA 4.605 4.605 4.399 0.206 RESID 18 (I): C 174.221 174.221 175.346 -1.125 RESID 18 (I): CA 60.623 60.623 61.025 -0.402 RESID 18 (I): CB 39.112 39.112 38.056 1.056 RESID 18 (I): H 8.671 8.671 8.638 0.033 RESID 19 (N): N 127.465 127.465 126.380 1.085 RESID 19 (N): HA 5.056 5.056 5.073 -0.017 RESID 19 (N): C 174.699 174.699 174.156 0.543 RESID 19 (N): CA 51.628 51.628 51.950 -0.322 RESID 19 (N): CB 39.483 39.483 41.624 -2.141 RESID 19 (N): H 9.368 9.368 9.166 0.202 RESID 20 (E): N 121.531 121.531 125.083 -3.552 RESID 20 (E): HA 4.679 4.679 4.589 0.090 RESID 20 (E): C 176.086 176.086 174.713 1.373 RESID 20 (E): CA 55.821 55.821 56.225 -0.404 RESID 20 (E): CB 30.862 30.862 29.910 0.952 RESID 20 (E): H 9.037 9.037 8.912 0.125 RESID 21 (D): N 121.027 121.027 121.855 -0.828 RESID 21 (D): HA 4.617 4.617 4.646 -0.029 RESID 21 (D): C 175.619 175.619 175.775 -0.156 RESID 21 (D): CA 55.514 55.514 53.813 1.701 RESID 21 (D): CB 40.466 40.466 41.765 -1.299 RESID 21 (D): H 8.718 8.718 8.493 0.225 RESID 22 (V): N 112.994 112.994 119.067 -6.073 RESID 22 (V): HA 4.314 4.314 4.284 0.030 RESID 22 (V): C 173.348 173.348 175.854 -2.506 RESID 22 (V): CA 59.105 59.105 60.868 -1.764 RESID 22 (V): CB 33.997 33.997 32.976 1.021 RESID 22 (V): H 6.836 6.836 7.539 -0.703 RESID 23 (S): N 114.901 114.901 117.749 -2.848 RESID 23 (S): HA 4.727 4.727 4.547 0.180 RESID 23 (S): CA 53.980 53.980 57.870 -3.889 RESID 23 (S): CB 64.760 64.760 63.407 1.353 RESID 23 (S): H 8.037 8.037 8.347 -0.310 RESID 24 (P): HA 4.759 4.759 4.312 0.447 RESID 24 (P): C 174.725 174.725 176.305 -1.580 RESID 24 (P): CA 62.802 62.802 63.341 -0.539 RESID 24 (P): CB 34.717 34.717 31.762 2.955 RESID 25 (A): N 120.409 120.409 127.160 -6.751 RESID 25 (A): HA 4.505 4.505 4.039 0.466 RESID 25 (A): C 175.721 175.721 176.923 -1.202 RESID 25 (A): CA 52.529 52.529 53.401 -0.872 RESID 25 (A): CB 20.511 20.511 19.493 1.018 RESID 25 (A): H 7.976 7.976 8.411 -0.435 RESID 26 (E): N 115.349 115.349 121.960 -6.611 RESID 26 (E): HA 5.044 5.044 5.518 -0.474 RESID 26 (E): C 174.523 174.523 175.255 -0.732 RESID 26 (E): CA 54.015 54.015 54.247 -0.232 RESID 26 (E): CB 34.441 34.441 34.006 0.435 RESID 26 (E): H 7.847 7.847 8.266 -0.419 RESID 27 (L): N 124.629 124.629 125.955 -1.326 RESID 27 (L): HA 5.043 5.043 4.990 0.053 RESID 27 (L): C 174.666 174.666 175.174 -0.508 RESID 27 (L): CA 53.724 53.724 53.342 0.382 RESID 27 (L): CB 45.693 45.693 44.833 0.860 RESID 27 (L): H 8.892 8.892 9.173 -0.281 RESID 28 (T): N 121.622 121.622 122.572 -0.950 RESID 28 (T): HA 5.195 5.195 4.760 0.435 RESID 28 (T): C 172.580 172.580 173.142 -0.562 RESID 28 (T): CA 61.093 61.093 61.956 -0.863 RESID 28 (T): CB 71.437 71.437 69.740 1.697 RESID 28 (T): H 9.287 9.287 8.758 0.529 RESID 29 (W): N 128.858 128.858 131.349 -2.491 RESID 29 (W): HA 5.444 5.444 5.116 0.328 RESID 29 (W): C 173.841 173.841 174.356 -0.515 RESID 29 (W): CA 55.788 55.788 56.402 -0.614 RESID 29 (W): CB 32.170 32.170 31.008 1.162 RESID 29 (W): H 9.417 9.417 9.529 -0.112 RESID 30 (R): N 126.363 126.363 129.433 -3.070 RESID 30 (R): HA 4.821 4.821 4.763 0.058 RESID 30 (R): C 174.691 174.691 175.090 -0.399 RESID 30 (R): CA 53.280 53.280 53.557 -0.277 RESID 30 (R): CB 33.787 33.787 33.661 0.126 RESID 30 (R): H 7.606 7.606 8.995 -1.389 RESID 31 (S): N 118.374 118.374 124.084 -5.710 RESID 31 (S): HA 4.474 4.474 3.887 0.587 RESID 31 (S): C 176.390 176.390 175.893 0.497 RESID 31 (S): CA 57.733 57.733 58.746 -1.013 RESID 31 (S): CB 64.241 64.241 62.876 1.365 RESID 31 (S): H 8.092 8.092 8.738 -0.646 RESID 32 (T): N 119.285 119.285 120.353 -1.068 RESID 32 (T): HA 3.847 3.847 3.893 -0.046 RESID 32 (T): C 175.560 175.560 175.158 0.402 RESID 32 (T): CA 66.124 66.124 66.311 -0.187 RESID 32 (T): CB 68.466 68.466 68.905 -0.439 RESID 32 (T): H 8.543 8.543 8.157 0.386 RESID 33 (D): N 117.266 117.266 117.016 0.250 RESID 33 (D): HA 4.620 4.620 4.637 -0.017 RESID 33 (D): C 177.018 177.018 176.709 0.309 RESID 33 (D): CA 54.339 54.339 54.361 -0.022 RESID 33 (D): CB 41.039 41.039 40.862 0.177 RESID 33 (D): H 8.225 8.225 8.278 -0.053 RESID 34 (G): N 109.131 109.131 107.702 1.429 RESID 34 (G): C 173.706 173.706 174.443 -0.737 RESID 34 (G): CA 45.385 45.385 45.349 0.036 RESID 34 (G): H 7.927 7.927 7.964 -0.037 RESID 35 (D): N 117.993 117.993 119.094 -1.101 RESID 35 (D): HA 4.510 4.510 4.506 0.004 RESID 35 (D): C 175.306 175.306 176.242 -0.936 RESID 35 (D): CA 54.864 54.864 55.644 -0.780 RESID 35 (D): CB 41.079 41.079 41.641 -0.562 RESID 35 (D): H 8.254 8.254 8.303 -0.049 RESID 36 (K): N 120.358 120.358 114.726 5.632 RESID 36 (K): HA 4.834 4.834 4.568 0.266 RESID 36 (K): C 174.470 174.470 173.779 0.691 RESID 36 (K): CA 55.514 55.514 55.411 0.103 RESID 36 (K): CB 35.770 35.770 35.538 0.232 RESID 36 (K): H 7.762 7.762 7.834 -0.072 RESID 37 (V): N 121.764 121.764 120.303 1.461 RESID 37 (V): HA 5.266 5.266 5.251 0.015 RESID 37 (V): C 175.070 175.070 175.099 -0.029 RESID 37 (V): CA 60.287 60.287 61.117 -0.830 RESID 37 (V): CB 35.927 35.927 34.639 1.288 RESID 37 (V): H 8.541 8.541 8.419 0.122 RESID 38 (H): N 126.146 126.146 127.396 -1.250 RESID 38 (H): HA 5.033 5.033 4.871 0.162 RESID 38 (H): C 173.255 173.255 173.990 -0.735 RESID 38 (H): CA 55.786 55.786 54.988 0.798 RESID 38 (H): CB 33.911 33.911 32.581 1.330 RESID 38 (H): H 9.657 9.657 9.582 0.075 RESID 39 (T): N 124.391 124.391 122.767 1.624 RESID 39 (T): HA 5.156 5.156 5.123 0.033 RESID 39 (T): C 173.060 173.060 173.430 -0.370 RESID 39 (T): CA 61.560 61.560 61.739 -0.179 RESID 39 (T): CB 70.687 70.687 69.938 0.749 RESID 39 (T): H 8.409 8.409 8.292 0.117 RESID 40 (V): N 125.985 125.985 125.094 0.891 RESID 40 (V): HA 3.942 3.942 4.188 -0.246 RESID 40 (V): C 174.674 174.674 174.334 0.340 RESID 40 (V): CA 60.322 60.322 60.198 0.124 RESID 40 (V): CB 34.328 34.328 34.312 0.016 RESID 40 (V): H 9.401 9.401 9.217 0.184 RESID 41 (V): N 129.778 129.778 128.815 0.963 RESID 41 (V): HA 3.976 3.976 4.278 -0.302 RESID 41 (V): C 179.340 179.340 177.229 2.111 RESID 41 (V): CA 63.698 63.698 61.854 1.844 RESID 41 (V): CB 30.943 30.943 30.579 0.364 RESID 41 (V): H 9.037 9.037 8.974 0.063 RESID 42 (L): N 130.014 130.014 129.809 0.205 RESID 42 (L): HA 3.942 3.942 3.967 -0.025 RESID 42 (L): C 176.077 176.077 178.090 -2.013 RESID 42 (L): CA 58.613 58.613 58.340 0.272 RESID 42 (L): CB 40.702 40.702 40.696 0.006 RESID 42 (L): H 9.191 9.191 9.113 0.078 RESID 43 (S): N 109.688 109.688 111.101 -1.413 RESID 43 (S): HA 3.910 3.910 3.945 -0.035 RESID 43 (S): C 175.364 175.364 175.517 -0.153 RESID 43 (S): CA 59.565 59.565 60.946 -1.381 RESID 43 (S): CB 61.202 61.202 63.147 -1.945 RESID 43 (S): H 6.970 6.970 8.157 -1.187 RESID 44 (T): N 110.354 110.354 112.944 -2.590 RESID 44 (T): HA 4.501 4.501 4.167 0.334 RESID 44 (T): C 173.394 173.394 174.846 -1.452 RESID 44 (T): CA 62.031 62.031 63.892 -1.861 RESID 44 (T): CB 69.800 69.800 68.955 0.845 RESID 44 (T): H 7.654 7.654 7.467 0.187 RESID 45 (I): N 120.858 120.858 122.625 -1.767 RESID 45 (I): HA 4.303 4.303 4.322 -0.019 RESID 45 (I): C 173.755 173.755 175.326 -1.571 RESID 45 (I): CA 57.813 57.813 60.145 -2.332 RESID 45 (I): CB 36.420 36.420 36.367 0.053 RESID 45 (I): H 7.092 7.092 7.489 -0.397 RESID 46 (D): N 126.504 126.504 127.722 -1.218 RESID 46 (D): HA 4.711 4.711 4.421 0.290 RESID 46 (D): C 175.349 175.349 175.545 -0.196 RESID 46 (D): CA 54.768 54.768 56.731 -1.963 RESID 46 (D): CB 44.576 44.576 42.253 2.323 RESID 46 (D): H 9.336 9.336 8.665 0.671 RESID 47 (K): N 111.972 111.972 114.450 -2.478 RESID 47 (K): HA 4.777 4.777 4.658 0.119 RESID 47 (K): C 172.777 172.777 174.084 -1.307 RESID 47 (K): CA 54.606 54.606 54.511 0.095 RESID 47 (K): CB 36.723 36.723 35.921 0.802 RESID 47 (K): H 7.548 7.548 7.787 -0.239 RESID 48 (L): N 123.104 123.104 122.951 0.153 RESID 48 (L): HA 5.144 5.144 5.200 -0.057 RESID 48 (L): C 174.786 174.786 175.192 -0.406 RESID 48 (L): CA 53.158 53.158 53.171 -0.013 RESID 48 (L): CB 45.152 45.152 45.673 -0.521 RESID 48 (L): H 8.943 8.943 8.459 0.484 RESID 49 (Q): N 121.369 121.369 121.992 -0.623 RESID 49 (Q): HA 5.300 5.300 4.737 0.563 RESID 49 (Q): C 174.555 174.555 174.060 0.495 RESID 49 (Q): CA 53.453 53.453 53.386 0.067 RESID 49 (Q): CB 33.725 33.725 33.289 0.436 RESID 49 (Q): H 9.206 9.206 8.882 0.324 RESID 50 (A): N 122.404 122.404 123.322 -0.918 RESID 50 (A): HA 5.744 5.744 5.318 0.426 RESID 50 (A): C 176.893 176.893 176.425 0.468 RESID 50 (A): CA 50.451 50.451 51.393 -0.942 RESID 50 (A): CB 24.228 24.228 21.781 2.447 RESID 50 (A): H 9.183 9.183 8.398 0.785 RESID 51 (T): N 112.947 112.947 116.790 -3.843 RESID 51 (T): HA 4.551 4.551 4.263 0.288 RESID 51 (T): CA 59.100 59.100 61.444 -2.344 RESID 51 (T): CB 67.909 67.909 68.514 -0.605 RESID 51 (T): H 8.251 8.251 8.557 -0.306 RESID 52 (P): HA 4.528 4.528 4.416 0.112 RESID 52 (P): C 178.237 178.237 177.342 0.895 RESID 52 (P): CA 62.403 62.403 62.699 -0.296 RESID 52 (P): CB 32.651 32.651 32.579 0.072 RESID 53 (A): N 125.719 125.719 122.616 3.103 RESID 53 (A): HA 4.046 4.046 4.141 -0.095 RESID 53 (A): C 177.483 177.483 178.843 -1.360 RESID 53 (A): CA 54.810 54.810 54.195 0.615 RESID 53 (A): CB 18.059 18.059 18.731 -0.672 RESID 53 (A): H 8.977 8.977 8.376 0.601 RESID 54 (S): N 107.182 107.182 112.780 -5.598 RESID 54 (S): HA 4.243 4.243 4.425 -0.182 RESID 54 (S): C 174.749 174.749 174.730 0.019 RESID 54 (S): CA 58.017 58.017 59.026 -1.009 RESID 54 (S): CB 62.948 62.948 63.436 -0.488 RESID 54 (S): H 7.580 7.580 8.073 -0.493 RESID 55 (S): N 117.153 117.153 116.323 0.830 RESID 55 (S): HA 4.475 4.475 4.402 0.073 RESID 55 (S): C 174.748 174.748 174.146 0.602 RESID 55 (S): CA 57.377 57.377 58.280 -0.903 RESID 55 (S): CB 63.926 63.926 64.333 -0.407 RESID 55 (S): H 7.638 7.638 7.449 0.189 RESID 56 (E): N 124.695 124.695 122.850 1.845 RESID 56 (E): HA 4.158 4.158 4.332 -0.174 RESID 56 (E): C 177.700 177.700 176.648 1.052 RESID 56 (E): CA 57.709 57.709 56.991 0.718 RESID 56 (E): CB 29.609 29.609 29.636 -0.027 RESID 56 (E): H 8.849 8.849 8.653 0.196 RESID 57 (K): N 119.271 119.271 118.781 0.490 RESID 57 (K): HA 4.279 4.279 4.664 -0.385 RESID 57 (K): C 175.724 175.724 175.858 -0.134 RESID 57 (K): CA 55.936 55.936 54.458 1.478 RESID 57 (K): CB 33.696 33.696 34.113 -0.417 RESID 57 (K): H 8.131 8.131 7.694 0.437 RESID 58 (M): N 123.812 123.812 116.862 6.950 RESID 58 (M): HA 4.300 4.300 4.847 -0.547 RESID 58 (M): C 173.986 173.986 174.969 -0.983 RESID 58 (M): CA 55.182 55.182 54.592 0.590 RESID 58 (M): CB 35.153 35.153 34.381 0.772 RESID 58 (M): H 8.852 8.852 8.642 0.210 RESID 59 (M): N 120.577 120.577 121.497 -0.920 RESID 59 (M): HA 5.867 5.867 5.137 0.730 RESID 59 (M): C 174.295 174.295 173.735 0.560 RESID 59 (M): CA 54.993 54.993 56.047 -1.054 RESID 59 (M): CB 39.392 39.392 38.059 1.333 RESID 59 (M): H 8.398 8.398 8.697 -0.299 RESID 60 (L): N 118.074 118.074 121.865 -3.791 RESID 60 (L): HA 5.605 5.605 5.161 0.444 RESID 60 (L): C 175.431 175.431 175.487 -0.056 RESID 60 (L): CA 53.228 53.228 53.869 -0.641 RESID 60 (L): CB 47.564 47.564 45.889 1.675 RESID 60 (L): H 9.111 9.111 8.948 0.163 RESID 61 (R): N 121.153 121.153 122.636 -1.483 RESID 61 (R): HA 5.424 5.424 5.023 0.401 RESID 61 (R): C 173.401 173.401 174.452 -1.051 RESID 61 (R): CA 54.871 54.871 55.476 -0.605 RESID 61 (R): CB 35.008 35.008 33.163 1.845 RESID 61 (R): H 9.304 9.304 9.030 0.274 RESID 62 (L): N 126.808 126.808 129.083 -2.275 RESID 62 (L): HA 5.084 5.084 4.730 0.354 RESID 62 (L): C 175.411 175.411 175.865 -0.454 RESID 62 (L): CA 54.627 54.627 54.866 -0.239 RESID 62 (L): CB 43.161 43.161 42.799 0.362 RESID 62 (L): H 9.276 9.276 9.532 -0.256 RESID 63 (I): N 123.262 123.262 124.798 -1.536 RESID 63 (I): HA 4.629 4.629 4.261 0.368 RESID 63 (I): C 176.350 176.350 176.058 0.292 RESID 63 (I): CA 59.694 59.694 59.418 0.276 RESID 63 (I): CB 38.320 38.320 37.154 1.166 RESID 63 (I): H 8.953 8.953 9.188 -0.235 RESID 64 (G): N 115.430 115.430 114.974 0.456 RESID 64 (G): C 172.416 172.416 173.409 -0.993 RESID 64 (G): CA 45.534 45.534 43.936 1.598 RESID 64 (G): H 9.350 9.350 8.742 0.608 RESID 65 (K): N 119.208 119.208 123.370 -4.162 RESID 65 (K): HA 4.295 4.295 4.115 0.180 RESID 65 (K): C 177.456 177.456 176.708 0.748 RESID 65 (K): CA 56.530 56.530 57.333 -0.803 RESID 65 (K): CB 34.380 34.380 32.969 1.411 RESID 65 (K): H 8.333 8.333 8.611 -0.278 RESID 66 (V): N 122.256 122.256 122.729 -0.473 RESID 66 (V): HA 4.058 4.058 4.048 0.010 RESID 66 (V): C 175.216 175.216 174.857 0.359 RESID 66 (V): CA 62.123 62.123 61.852 0.271 RESID 66 (V): CB 33.178 33.178 33.603 -0.425 RESID 66 (V): H 8.641 8.641 8.175 0.466 RESID 67 (D): N 125.523 125.523 125.087 0.436 RESID 67 (D): HA 4.702 4.702 4.740 -0.038 RESID 67 (D): C 176.603 176.603 176.104 0.499 RESID 67 (D): CA 53.140 53.140 53.392 -0.251 RESID 67 (D): CB 40.986 40.986 42.482 -1.496 RESID 67 (D): H 8.449 8.449 8.534 -0.085 RESID 68 (E): N 124.359 124.359 123.122 1.237 RESID 68 (E): HA 4.090 4.090 4.368 -0.278 RESID 68 (E): C 177.363 177.363 178.054 -0.691 RESID 68 (E): CA 57.723 57.723 57.876 -0.153 RESID 68 (E): CB 29.524 29.524 30.033 -0.509 RESID 68 (E): H 8.744 8.744 8.839 -0.095 RESID 69 (S): N 115.431 115.431 115.852 -0.421 RESID 69 (S): HA 4.323 4.323 4.406 -0.083 RESID 69 (S): C 175.174 175.174 176.066 -0.892 RESID 69 (S): CA 60.092 60.092 59.790 0.302 RESID 69 (S): CB 63.269 63.269 63.339 -0.070 RESID 69 (S): H 8.489 8.489 8.409 0.080 RESID 70 (K): N 121.620 121.620 123.993 -2.373 RESID 70 (K): HA 4.402 4.402 4.317 0.085 RESID 70 (K): C 176.113 176.113 175.343 0.770 RESID 70 (K): CA 55.327 55.327 54.926 0.401 RESID 70 (K): CB 32.469 32.469 30.461 2.008 RESID 70 (K): H 7.674 7.674 8.528 -0.854 RESID 71 (K): N 120.790 120.790 119.120 1.670 RESID 71 (K): HA 4.401 4.401 4.138 0.263 RESID 71 (K): C 176.082 176.082 176.131 -0.049 RESID 71 (K): CA 56.618 56.618 56.474 0.145 RESID 71 (K): CB 33.219 33.219 32.765 0.454 RESID 71 (K): H 7.706 7.706 7.629 0.077 RESID 72 (R): N 121.972 121.972 123.464 -1.492 RESID 72 (R): HA 4.585 4.585 4.495 0.090 RESID 72 (R): C 175.131 175.131 175.464 -0.333 RESID 72 (R): CA 54.971 54.971 55.689 -0.718 RESID 72 (R): CB 32.338 32.338 31.695 0.643 RESID 72 (R): H 8.414 8.414 8.463 -0.049 RESID 73 (K): N 121.176 121.176 119.366 1.810 RESID 73 (K): HA 4.915 4.915 4.501 0.414 RESID 73 (K): C 176.935 176.935 175.289 1.646 RESID 73 (K): CA 55.273 55.273 55.045 0.228 RESID 73 (K): CB 34.561 34.561 34.115 0.446 RESID 73 (K): H 8.386 8.386 8.391 -0.005 RESID 74 (D): N 122.023 122.023 119.959 2.064 RESID 74 (D): HA 4.642 4.642 4.682 -0.040 RESID 74 (D): C 177.387 177.387 177.721 -0.334 RESID 74 (D): CA 52.817 52.817 53.359 -0.542 RESID 74 (D): CB 40.969 40.969 42.598 -1.629 RESID 74 (D): H 8.575 8.575 8.271 0.304 RESID 75 (N): N 116.185 116.185 117.656 -1.471 RESID 75 (N): HA 4.527 4.527 4.525 0.002 RESID 75 (N): C 175.911 175.911 175.565 0.346 RESID 75 (N): CA 54.797 54.797 55.496 -0.699 RESID 75 (N): CB 38.208 38.208 38.331 -0.123 RESID 75 (N): H 8.419 8.419 8.591 -0.172 RESID 76 (E): N 118.907 118.907 116.832 2.075 RESID 76 (E): HA 4.378 4.378 4.369 0.009 RESID 76 (E): C 176.475 176.475 176.514 -0.039 RESID 76 (E): CA 56.177 56.177 55.889 0.288 RESID 76 (E): CB 30.076 30.076 29.603 0.473 RESID 76 (E): H 8.154 8.154 8.162 -0.008 RESID 77 (G): N 108.004 108.004 109.028 -1.024 RESID 77 (G): C 174.155 174.155 173.650 0.505 RESID 77 (G): CA 45.230 45.230 45.698 -0.468 RESID 77 (G): H 8.094 8.094 8.152 -0.058 RESID 78 (N): N 119.879 119.879 117.284 2.595 RESID 78 (N): HA 4.723 4.723 4.514 0.209 RESID 78 (N): C 174.939 174.939 174.302 0.637 RESID 78 (N): CA 52.930 52.930 54.614 -1.684 RESID 78 (N): CB 39.047 39.047 39.295 -0.248 RESID 78 (N): H 8.560 8.560 8.155 0.405 RESID 79 (E): N 121.609 121.609 115.739 5.870 RESID 79 (E): HA 4.475 4.475 4.637 -0.162 RESID 79 (E): C 176.208 176.208 174.431 1.777 RESID 79 (E): CA 56.618 56.618 55.564 1.054 RESID 79 (E): CB 30.573 30.573 31.760 -1.187 RESID 79 (E): H 8.679 8.679 7.809 0.870 RESID 80 (V): N 123.870 123.870 119.951 3.919 RESID 80 (V): HA 4.252 4.252 4.496 -0.244 RESID 80 (V): C 175.435 175.435 174.030 1.405 RESID 80 (V): CA 61.361 61.361 60.833 0.528 RESID 80 (V): CB 33.633 33.633 35.591 -1.958 RESID 80 (V): H 8.580 8.580 9.018 -0.438 RESID 81 (V): N 126.420 126.420 123.581 2.839 RESID 81 (V): HA 4.418 4.418 4.551 -0.133 RESID 81 (V): CA 59.626 59.626 57.898 1.728 RESID 81 (V): CB 33.062 33.062 34.034 -0.972 RESID 81 (V): H 8.402 8.402 8.642 -0.240 RESID 82 (P): HA 4.417 4.417 4.422 -0.005 RESID 82 (P): C 175.972 175.972 176.239 -0.267 RESID 82 (P): CA 62.565 62.565 62.976 -0.411 RESID 82 (P): CB 32.251 32.251 32.022 0.229 RESID 83 (K): N 121.636 121.636 123.982 -2.346 RESID 83 (K): HA 4.536 4.536 4.416 0.120 RESID 83 (K): CA 53.798 53.798 54.526 -0.728 RESID 83 (K): CB 32.409 32.409 31.588 0.821 RESID 83 (K): H 8.294 8.294 8.271 0.023 RESID 84 (P): HA 4.284 4.284 4.279 0.005 RESID 84 (P): C 176.764 176.764 175.970 0.794 RESID 84 (P): CA 62.493 62.493 63.351 -0.858 RESID 84 (P): CB 32.655 32.655 32.125 0.530 RESID 85 (Q): N 121.416 121.416 121.041 0.375 RESID 85 (Q): HA 4.132 4.132 4.093 0.039 RESID 85 (Q): C 174.852 174.852 175.296 -0.444 RESID 85 (Q): CA 56.060 56.060 56.464 -0.404 RESID 85 (Q): CB 29.855 29.855 29.317 0.538 RESID 85 (Q): H 8.452 8.452 8.369 0.083 RESID 86 (R): N 120.936 120.936 120.330 0.606 RESID 86 (R): HA 5.172 5.172 4.675 0.497 RESID 86 (R): C 174.992 174.992 174.895 0.097 RESID 86 (R): CA 54.402 54.402 54.698 -0.296 RESID 86 (R): CB 33.429 33.429 33.825 -0.397 RESID 86 (R): H 8.250 8.250 8.285 -0.035 RESID 87 (H): N 120.565 120.565 121.914 -1.349 RESID 87 (H): HA 4.709 4.709 4.846 -0.137 RESID 87 (H): C 173.682 173.682 173.684 -0.002 RESID 87 (H): CA 54.309 54.309 55.006 -0.697 RESID 87 (H): CB 33.219 33.219 30.924 2.295 RESID 87 (H): H 8.640 8.640 9.112 -0.472 RESID 88 (M): N 126.604 126.604 124.279 2.325 RESID 88 (M): HA 5.314 5.314 5.032 0.282 RESID 88 (M): C 173.456 173.456 173.894 -0.438 RESID 88 (M): CA 54.846 54.846 54.801 0.045 RESID 88 (M): CB 35.530 35.530 34.833 0.697 RESID 88 (M): H 8.732 8.732 8.608 0.124 RESID 89 (F): N 122.330 122.330 124.243 -1.913 RESID 89 (F): HA 5.204 5.204 5.205 -0.001 RESID 89 (F): C 174.358 174.358 175.093 -0.735 RESID 89 (F): CA 56.393 56.393 56.017 0.376 RESID 89 (F): CB 44.121 44.121 42.311 1.810 RESID 89 (F): H 9.010 9.010 9.024 -0.014 RESID 90 (S): N 116.015 116.015 117.828 -1.813 RESID 90 (S): HA 5.688 5.688 4.909 0.779 RESID 90 (S): C 173.008 173.008 173.548 -0.540 RESID 90 (S): CA 56.662 56.662 58.587 -1.925 RESID 90 (S): CB 64.633 64.633 63.879 0.754 RESID 90 (S): H 8.668 8.668 9.073 -0.405 RESID 91 (F): N 120.694 120.694 123.175 -2.481 RESID 91 (F): HA 4.891 4.891 4.806 0.085 RESID 91 (F): C 174.404 174.404 176.079 -1.675 RESID 91 (F): CA 57.407 57.407 57.560 -0.153 RESID 91 (F): CB 43.362 43.362 41.615 1.747 RESID 91 (F): H 9.034 9.034 8.728 0.306 RESID 92 (N): N 115.828 115.828 115.701 0.127 RESID 92 (N): HA 5.091 5.091 4.900 0.191 RESID 92 (N): C 174.806 174.806 174.140 0.666 RESID 92 (N): CA 52.209 52.209 53.184 -0.976 RESID 92 (N): CB 39.968 39.968 40.813 -0.845 RESID 92 (N): H 9.124 9.124 8.961 0.163 RESID 93 (N): N 118.291 118.291 117.928 0.363 RESID 93 (N): HA 4.896 4.896 4.914 -0.018 RESID 93 (N): C 174.500 174.500 175.203 -0.703 RESID 93 (N): CA 52.983 52.983 52.010 0.973 RESID 93 (N): CB 41.935 41.935 40.469 1.466 RESID 93 (N): H 7.272 7.272 7.849 -0.577 RESID 94 (R): N 128.964 128.964 127.589 1.375 RESID 94 (R): HA 3.862 3.862 4.038 -0.176 RESID 94 (R): C 176.714 176.714 177.695 -0.981 RESID 94 (R): CA 59.161 59.161 58.836 0.326 RESID 94 (R): CB 30.096 30.096 29.921 0.175 RESID 94 (R): H 9.319 9.319 9.033 0.286 RESID 95 (T): N 115.620 115.620 115.327 0.293 RESID 95 (T): HA 4.022 4.022 4.039 -0.017 RESID 95 (T): C 176.610 176.610 175.919 0.691 RESID 95 (T): CA 66.333 66.333 66.905 -0.572 RESID 95 (T): CB 68.284 68.284 68.734 -0.450 RESID 95 (T): H 7.997 7.997 8.589 -0.592 RESID 96 (V): N 121.797 121.797 121.281 0.516 RESID 96 (V): HA 3.769 3.769 3.661 0.108 RESID 96 (V): C 177.458 177.458 177.979 -0.521 RESID 96 (V): CA 66.023 66.023 67.182 -1.159 RESID 96 (V): CB 32.228 32.228 31.776 0.453 RESID 96 (V): H 7.590 7.590 7.688 -0.098 RESID 97 (M): N 117.351 117.351 116.996 0.355 RESID 97 (M): HA 2.326 2.326 3.800 -1.474 RESID 97 (M): C 177.129 177.129 177.639 -0.510 RESID 97 (M): CA 59.601 59.601 58.876 0.725 RESID 97 (M): CB 32.599 32.599 31.568 1.031 RESID 97 (M): H 7.324 7.324 8.496 -1.172 RESID 98 (D): N 118.005 118.005 120.489 -2.484 RESID 98 (D): HA 4.307 4.307 4.316 -0.009 RESID 98 (D): C 178.760 178.760 178.362 0.398 RESID 98 (D): CA 57.695 57.695 57.403 0.292 RESID 98 (D): CB 39.793 39.793 41.045 -1.252 RESID 98 (D): H 8.703 8.703 8.022 0.681 RESID 99 (N): N 120.289 120.289 118.850 1.439 RESID 99 (N): HA 4.475 4.475 4.602 -0.127 RESID 99 (N): C 178.049 178.049 177.728 0.321 RESID 99 (N): CA 56.120 56.120 55.804 0.316 RESID 99 (N): CB 38.484 38.484 38.426 0.058 RESID 99 (N): H 8.102 8.102 8.150 -0.048 RESID 100 (I): N 121.008 121.008 121.497 -0.489 RESID 100 (I): HA 3.632 3.632 3.739 -0.107 RESID 100 (I): C 177.363 177.363 177.514 -0.151 RESID 100 (I): CA 62.735 62.735 64.221 -1.486 RESID 100 (I): CB 35.716 35.716 36.980 -1.264 RESID 100 (I): H 8.029 8.029 8.501 -0.472 RESID 101 (K): N 120.688 120.688 119.699 0.989 RESID 101 (K): HA 3.660 3.660 3.909 -0.249 RESID 101 (K): C 177.135 177.135 178.836 -1.701 RESID 101 (K): CA 60.407 60.407 59.563 0.844 RESID 101 (K): CB 32.896 32.896 31.895 1.001 RESID 101 (K): H 8.905 8.905 8.378 0.527 RESID 102 (M): N 116.315 116.315 116.391 -0.076 RESID 102 (M): HA 4.217 4.217 4.350 -0.133 RESID 102 (M): C 178.914 178.914 178.353 0.561 RESID 102 (M): CA 58.524 58.524 57.964 0.560 RESID 102 (M): CB 32.514 32.514 31.670 0.844 RESID 102 (M): H 8.051 8.051 7.789 0.262 RESID 103 (T): N 118.115 118.115 117.867 0.248 RESID 103 (T): HA 4.072 4.072 3.857 0.215 RESID 103 (T): C 176.381 176.381 176.528 -0.147 RESID 103 (T): CA 66.307 66.307 66.570 -0.263 RESID 103 (T): CB 67.872 67.872 68.467 -0.595 RESID 103 (T): H 7.707 7.707 7.523 0.184 RESID 104 (L): N 119.344 119.344 121.694 -2.350 RESID 104 (L): HA 3.867 3.867 3.874 -0.007 RESID 104 (L): C 178.001 178.001 178.816 -0.815 RESID 104 (L): CA 58.007 58.007 58.657 -0.650 RESID 104 (L): CB 42.747 42.747 41.333 1.414 RESID 104 (L): H 8.535 8.535 7.887 0.648 RESID 105 (Q): N 118.941 118.941 117.032 1.909 RESID 105 (Q): HA 3.921 3.921 3.868 0.053 RESID 105 (Q): C 178.769 178.769 178.866 -0.097 RESID 105 (Q): CA 59.332 59.332 59.094 0.238 RESID 105 (Q): CB 28.215 28.215 27.644 0.571 RESID 105 (Q): H 8.671 8.671 8.631 0.040 RESID 106 (Q): N 118.101 118.101 118.642 -0.541 RESID 106 (Q): HA 4.001 4.001 4.081 -0.080 RESID 106 (Q): C 178.531 178.531 178.690 -0.159 RESID 106 (Q): CA 58.720 58.720 58.639 0.082 RESID 106 (Q): CB 28.497 28.497 28.460 0.037 RESID 106 (Q): H 7.584 7.584 7.655 -0.071 RESID 107 (I): N 120.124 120.124 120.198 -0.074 RESID 107 (I): HA 3.468 3.468 3.701 -0.233 RESID 107 (I): C 177.495 177.495 178.475 -0.980 RESID 107 (I): CA 65.381 65.381 65.137 0.244 RESID 107 (I): CB 39.171 39.171 37.832 1.339 RESID 107 (I): H 7.810 7.810 7.785 0.025 RESID 108 (I): N 117.537 117.537 120.939 -3.402 RESID 108 (I): HA 3.779 3.779 3.754 0.025 RESID 108 (I): C 179.098 179.098 178.639 0.459 RESID 108 (I): CA 65.498 65.498 65.492 0.006 RESID 108 (I): CB 38.179 38.179 37.260 0.919 RESID 108 (I): H 8.760 8.760 8.475 0.285 RESID 109 (S): N 114.087 114.087 115.936 -1.849 RESID 109 (S): HA 4.195 4.195 4.079 0.116 RESID 109 (S): C 176.243 176.243 176.597 -0.354 RESID 109 (S): CA 61.703 61.703 62.371 -0.668 RESID 109 (S): CB 62.813 62.813 62.721 0.092 RESID 109 (S): H 7.846 7.846 8.485 -0.639 RESID 110 (R): N 121.134 121.134 119.586 1.548 RESID 110 (R): HA 4.134 4.134 4.062 0.072 RESID 110 (R): C 178.622 178.622 177.680 0.942 RESID 110 (R): CA 58.494 58.494 58.738 -0.244 RESID 110 (R): CB 29.869 29.869 30.357 -0.488 RESID 110 (R): H 7.529 7.529 7.824 -0.295 RESID 111 (Y): N 117.237 117.237 118.172 -0.935 RESID 111 (Y): HA 4.750 4.750 4.481 0.269 RESID 111 (Y): C 177.148 177.148 177.707 -0.559 RESID 111 (Y): CA 57.885 57.885 60.483 -2.598 RESID 111 (Y): CB 37.510 37.510 38.940 -1.430 RESID 111 (Y): H 7.495 7.495 7.826 -0.331 RESID 112 (K): N 120.835 120.835 120.294 0.541 RESID 112 (K): HA 4.324 4.324 4.107 0.217 RESID 112 (K): C 177.413 177.413 178.338 -0.925 RESID 112 (K): CA 57.658 57.658 59.711 -2.053 RESID 112 (K): CB 32.803 32.803 32.090 0.713 RESID 112 (K): H 7.779 7.779 8.507 -0.728 RESID 113 (D): N 120.460 120.460 118.909 1.551 RESID 113 (D): HA 4.628 4.628 4.506 0.122 RESID 113 (D): C 176.557 176.557 176.414 0.143 RESID 113 (D): CA 54.538 54.538 55.971 -1.433 RESID 113 (D): CB 41.120 41.120 40.932 0.188 RESID 113 (D): H 8.220 8.220 7.941 0.279 RESID 114 (A): N 123.641 123.641 120.127 3.514 RESID 114 (A): HA 4.340 4.340 4.577 -0.237 RESID 114 (A): C 177.969 177.969 176.221 1.748 RESID 114 (A): CA 52.968 52.968 51.560 1.408 RESID 114 (A): CB 19.190 19.190 19.699 -0.509 RESID 114 (A): H 8.021 8.021 7.394 0.627 N HA C CA CB H RESID 3 (H): ----- 0.704 0.392 -2.223 1.684 ----- RESID 4 (S): 1.952 0.100 0.407 -0.810 -1.375 0.180 RESID 5 (G): 0.022 ----- -0.962 -0.177 ----- -0.329 RESID 6 (A): 1.709 0.471 1.198 0.318 -0.397 0.111 RESID 7 (A): -3.488 -0.190 1.010 1.160 1.904 -0.005 RESID 8 (I): 5.285 -0.099 0.884 -0.347 -1.139 0.463 RESID 9 (F): 0.140 -0.238 -0.659 1.034 -0.000 -0.523 RESID 10 (E): -2.133 -0.499 -0.105 -0.021 -0.296 0.100 RESID 11 (K): -4.898 -0.510 -0.418 1.187 -0.935 -0.492 RESID 12 (V): 2.216 0.106 0.402 0.859 0.584 0.674 RESID 13 (S): -1.260 -0.096 0.843 1.458 -0.176 0.035 RESID 14 (G): -1.703 ----- 0.421 1.558 ----- -0.941 RESID 15 (I): 3.807 0.365 1.264 0.379 -0.155 0.085 RESID 16 (I): 3.753 0.340 -0.663 0.291 -0.028 0.590 RESID 17 (A): -3.341 -0.065 -0.468 1.065 0.732 0.250 RESID 18 (I): -3.758 0.206 -1.125 -0.402 1.056 0.033 RESID 19 (N): 1.085 -0.017 0.543 -0.322 -2.141 0.202 RESID 20 (E): -3.552 0.090 1.373 -0.404 0.952 0.125 RESID 21 (D): -0.828 -0.029 -0.156 1.701 -1.299 0.225 RESID 22 (V): -6.073 0.030 -2.506 -1.764 1.021 -0.703 RESID 23 (S): -2.848 0.180 ----- -3.889 1.353 -0.310 RESID 24 (P): ----- 0.447 -1.580 -0.539 2.955 ----- RESID 25 (A): -6.751 0.466 -1.202 -0.872 1.018 -0.435 RESID 26 (E): -6.611 -0.474 -0.732 -0.232 0.435 -0.419 RESID 27 (L): -1.326 0.053 -0.508 0.382 0.860 -0.281 RESID 28 (T): -0.950 0.435 -0.562 -0.863 1.697 0.529 RESID 29 (W): -2.491 0.328 -0.515 -0.614 1.162 -0.112 RESID 30 (R): -3.070 0.058 -0.399 -0.277 0.126 -1.389 RESID 31 (S): -5.710 0.587 0.497 -1.013 1.365 -0.646 RESID 32 (T): -1.068 -0.046 0.402 -0.187 -0.439 0.386 RESID 33 (D): 0.250 -0.017 0.309 -0.022 0.177 -0.053 RESID 34 (G): 1.429 ----- -0.737 0.036 ----- -0.037 RESID 35 (D): -1.101 0.004 -0.936 -0.780 -0.562 -0.049 RESID 36 (K): 5.632 0.266 0.691 0.103 0.232 -0.072 RESID 37 (V): 1.461 0.015 -0.029 -0.830 1.288 0.122 RESID 38 (H): -1.250 0.162 -0.735 0.798 1.330 0.075 RESID 39 (T): 1.624 0.033 -0.370 -0.179 0.749 0.117 RESID 40 (V): 0.891 -0.246 0.340 0.124 0.016 0.184 RESID 41 (V): 0.963 -0.302 2.111 1.844 0.364 0.063 RESID 42 (L): 0.205 -0.025 -2.013 0.272 0.006 0.078 RESID 43 (S): -1.413 -0.035 -0.153 -1.381 -1.945 -1.187 RESID 44 (T): -2.590 0.334 -1.452 -1.861 0.845 0.187 RESID 45 (I): -1.767 -0.019 -1.571 -2.332 0.053 -0.397 RESID 46 (D): -1.218 0.290 -0.196 -1.963 2.323 0.671 RESID 47 (K): -2.478 0.119 -1.307 0.095 0.802 -0.239 RESID 48 (L): 0.153 -0.057 -0.406 -0.013 -0.521 0.484 RESID 49 (Q): -0.623 0.563 0.495 0.067 0.436 0.324 RESID 50 (A): -0.918 0.426 0.468 -0.942 2.447 0.785 RESID 51 (T): -3.843 0.288 ----- -2.344 -0.605 -0.306 RESID 52 (P): ----- 0.112 0.895 -0.296 0.072 ----- RESID 53 (A): 3.103 -0.095 -1.360 0.615 -0.672 0.601 RESID 54 (S): -5.598 -0.182 0.019 -1.009 -0.488 -0.493 RESID 55 (S): 0.830 0.073 0.602 -0.903 -0.407 0.189 RESID 56 (E): 1.845 -0.174 1.052 0.718 -0.027 0.196 RESID 57 (K): 0.490 -0.385 -0.134 1.478 -0.417 0.437 RESID 58 (M): 6.950 -0.547 -0.983 0.590 0.772 0.210 RESID 59 (M): -0.920 0.730 0.560 -1.054 1.333 -0.299 RESID 60 (L): -3.791 0.444 -0.056 -0.641 1.675 0.163 RESID 61 (R): -1.483 0.401 -1.051 -0.605 1.845 0.274 RESID 62 (L): -2.275 0.354 -0.454 -0.239 0.362 -0.256 RESID 63 (I): -1.536 0.368 0.292 0.276 1.166 -0.235 RESID 64 (G): 0.456 ----- -0.993 1.598 ----- 0.608 RESID 65 (K): -4.162 0.180 0.748 -0.803 1.411 -0.278 RESID 66 (V): -0.473 0.010 0.359 0.271 -0.425 0.466 RESID 67 (D): 0.436 -0.038 0.499 -0.251 -1.496 -0.085 RESID 68 (E): 1.237 -0.278 -0.691 -0.153 -0.509 -0.095 RESID 69 (S): -0.421 -0.083 -0.892 0.302 -0.070 0.080 RESID 70 (K): -2.373 0.085 0.770 0.401 2.008 -0.854 RESID 71 (K): 1.670 0.263 -0.049 0.145 0.454 0.077 RESID 72 (R): -1.492 0.090 -0.333 -0.718 0.643 -0.049 RESID 73 (K): 1.810 0.414 1.646 0.228 0.446 -0.005 RESID 74 (D): 2.064 -0.040 -0.334 -0.542 -1.629 0.304 RESID 75 (N): -1.471 0.002 0.346 -0.699 -0.123 -0.172 RESID 76 (E): 2.075 0.009 -0.039 0.288 0.473 -0.008 RESID 77 (G): -1.024 ----- 0.505 -0.468 ----- -0.058 RESID 78 (N): 2.595 0.209 0.637 -1.684 -0.248 0.405 RESID 79 (E): 5.870 -0.162 1.777 1.054 -1.187 0.870 RESID 80 (V): 3.919 -0.244 1.405 0.528 -1.958 -0.438 RESID 81 (V): 2.839 -0.133 ----- 1.728 -0.972 -0.240 RESID 82 (P): ----- -0.005 -0.267 -0.411 0.229 ----- RESID 83 (K): -2.346 0.120 ----- -0.728 0.821 0.023 RESID 84 (P): ----- 0.005 0.794 -0.858 0.530 ----- RESID 85 (Q): 0.375 0.039 -0.444 -0.404 0.538 0.083 RESID 86 (R): 0.606 0.497 0.097 -0.296 -0.397 -0.035 RESID 87 (H): -1.349 -0.137 -0.002 -0.697 2.295 -0.472 RESID 88 (M): 2.325 0.282 -0.438 0.045 0.697 0.124 RESID 89 (F): -1.913 -0.001 -0.735 0.376 1.810 -0.014 RESID 90 (S): -1.813 0.779 -0.540 -1.925 0.754 -0.405 RESID 91 (F): -2.481 0.085 -1.675 -0.153 1.747 0.306 RESID 92 (N): 0.127 0.191 0.666 -0.976 -0.845 0.163 RESID 93 (N): 0.363 -0.018 -0.703 0.973 1.466 -0.577 RESID 94 (R): 1.375 -0.176 -0.981 0.326 0.175 0.286 RESID 95 (T): 0.293 -0.017 0.691 -0.572 -0.450 -0.592 RESID 96 (V): 0.516 0.108 -0.521 -1.159 0.453 -0.098 RESID 97 (M): 0.355 -1.474 -0.510 0.725 1.031 -1.172 RESID 98 (D): -2.484 -0.009 0.398 0.292 -1.252 0.681 RESID 99 (N): 1.439 -0.127 0.321 0.316 0.058 -0.048 RESID 100 (I): -0.489 -0.107 -0.151 -1.486 -1.264 -0.472 RESID 101 (K): 0.989 -0.249 -1.701 0.844 1.001 0.527 RESID 102 (M): -0.076 -0.133 0.561 0.560 0.844 0.262 RESID 103 (T): 0.248 0.215 -0.147 -0.263 -0.595 0.184 RESID 104 (L): -2.350 -0.007 -0.815 -0.650 1.414 0.648 RESID 105 (Q): 1.909 0.053 -0.097 0.238 0.571 0.040 RESID 106 (Q): -0.541 -0.080 -0.159 0.082 0.037 -0.071 RESID 107 (I): -0.074 -0.233 -0.980 0.244 1.339 0.025 RESID 108 (I): -3.402 0.025 0.459 0.006 0.919 0.285 RESID 109 (S): -1.849 0.116 -0.354 -0.668 0.092 -0.639 RESID 110 (R): 1.548 0.072 0.942 -0.244 -0.488 -0.295 RESID 111 (Y): -0.935 0.269 -0.559 -2.598 -1.430 -0.331 RESID 112 (K): 0.541 0.217 -0.925 -2.053 0.713 -0.728 RESID 113 (D): 1.551 0.122 0.143 -1.433 0.188 0.279 RESID 114 (A): 3.514 -0.237 1.748 1.408 -0.509 0.627 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 108 Average Difference: 0.393 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 118 Average Difference: -0.060 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 108 Average Difference: 0.088 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 113 Average Difference: 0.221 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 108 Average Difference: -0.308 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 108 Average Difference: 0.019 +/- 0.428 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 118.437 -5.217 RESID 2 (S): HA 4.409 4.409 4.607 -0.198 RESID 2 (S): CA 58.565 58.565 58.266 0.299 RESID 2 (S): CB 63.414 63.414 63.727 -0.313 RESID 2 (S): H 8.081 8.081 8.646 -0.565 RESID 3 (H): HA 4.681 4.681 4.772 -0.091 RESID 3 (H): C 173.780 173.780 174.015 -0.235 RESID 3 (H): CA 56.289 56.289 56.605 -0.316 RESID 3 (H): CB 31.190 31.190 29.650 1.540 RESID 4 (S): N 113.484 113.484 111.650 1.834 RESID 4 (S): HA 5.505 5.505 5.336 0.169 RESID 4 (S): C 173.501 173.501 172.783 0.718 RESID 4 (S): CA 56.954 56.954 57.248 -0.294 RESID 4 (S): CB 65.891 65.891 66.629 -0.738 RESID 4 (S): H 7.847 7.847 7.618 0.229 RESID 5 (G): N 106.967 106.967 106.346 0.621 RESID 5 (G): C 170.858 170.858 172.157 -1.299 RESID 5 (G): CA 45.450 45.450 45.611 -0.161 RESID 5 (G): H 8.372 8.372 8.624 -0.252 RESID 6 (A): N 125.195 125.195 124.009 1.186 RESID 6 (A): HA 4.959 4.959 4.542 0.417 RESID 6 (A): C 176.769 176.769 175.650 1.119 RESID 6 (A): CA 52.665 52.665 52.192 0.473 RESID 6 (A): CB 19.395 19.395 19.672 -0.277 RESID 6 (A): H 8.655 8.655 8.507 0.148 RESID 7 (A): N 119.996 119.996 125.209 -5.213 RESID 7 (A): HA 4.657 4.657 4.858 -0.201 RESID 7 (A): C 176.641 176.641 175.846 0.795 RESID 7 (A): CA 51.664 51.664 49.739 1.925 RESID 7 (A): CB 24.062 24.062 21.992 2.070 RESID 7 (A): H 8.394 8.394 7.964 0.430 RESID 8 (I): N 125.532 125.532 120.861 4.671 RESID 8 (I): HA 4.983 4.983 5.101 -0.118 RESID 8 (I): C 175.220 175.220 174.615 0.605 RESID 8 (I): CA 59.884 59.884 60.499 -0.615 RESID 8 (I): CB 39.627 39.627 39.517 0.110 RESID 8 (I): H 9.386 9.386 9.001 0.385 RESID 9 (F): N 128.767 128.767 128.016 0.751 RESID 9 (F): HA 4.300 4.300 4.774 -0.474 RESID 9 (F): C 173.883 173.883 174.351 -0.468 RESID 9 (F): CA 56.269 56.269 56.513 -0.244 RESID 9 (F): CB 39.568 39.568 41.223 -1.655 RESID 9 (F): H 8.459 8.459 8.890 -0.431 RESID 10 (E): N 126.457 126.457 127.046 -0.589 RESID 10 (E): HA 3.189 3.189 3.651 -0.462 RESID 10 (E): C 175.160 175.160 175.677 -0.517 RESID 10 (E): CA 56.736 56.736 56.523 0.213 RESID 10 (E): CB 26.787 26.787 27.691 -0.904 RESID 10 (E): H 8.781 8.781 8.625 0.156 RESID 11 (K): N 105.522 105.522 111.323 -5.801 RESID 11 (K): HA 3.392 3.392 3.925 -0.533 RESID 11 (K): C 175.487 175.487 175.648 -0.161 RESID 11 (K): CA 58.485 58.485 57.327 1.158 RESID 11 (K): CB 30.123 30.123 31.385 -1.262 RESID 11 (K): H 7.943 7.943 8.378 -0.435 RESID 12 (V): N 123.689 123.689 121.400 2.289 RESID 12 (V): HA 4.410 4.410 4.294 0.116 RESID 12 (V): C 175.056 175.056 174.745 0.311 RESID 12 (V): CA 61.731 61.731 60.441 1.290 RESID 12 (V): CB 34.285 34.285 33.983 0.303 RESID 12 (V): H 7.928 7.928 7.304 0.624 RESID 13 (S): N 121.836 121.836 123.566 -1.730 RESID 13 (S): HA 4.622 4.622 4.563 0.059 RESID 13 (S): C 175.300 175.300 174.529 0.771 RESID 13 (S): CA 59.802 59.802 58.549 1.253 RESID 13 (S): CB 63.802 63.802 63.384 0.418 RESID 13 (S): H 8.876 8.876 8.890 -0.014 RESID 14 (G): N 113.163 113.163 115.342 -2.179 RESID 14 (G): C 172.710 172.710 172.473 0.237 RESID 14 (G): CA 46.539 46.539 44.139 2.400 RESID 14 (G): H 8.293 8.293 9.205 -0.912 RESID 15 (I): N 123.187 123.187 118.951 4.236 RESID 15 (I): HA 4.816 4.816 4.369 0.447 RESID 15 (I): C 175.337 175.337 174.136 1.201 RESID 15 (I): CA 59.289 59.289 58.824 0.465 RESID 15 (I): CB 41.576 41.576 41.581 -0.005 RESID 15 (I): H 8.312 8.312 8.151 0.161 RESID 16 (I): N 127.686 127.686 123.536 4.150 RESID 16 (I): HA 4.984 4.984 4.685 0.299 RESID 16 (I): C 173.174 173.174 173.805 -0.631 RESID 16 (I): CA 59.710 59.710 59.427 0.283 RESID 16 (I): CB 41.731 41.731 42.032 -0.301 RESID 16 (I): H 9.437 9.437 8.623 0.814 RESID 17 (A): N 127.685 127.685 130.734 -3.049 RESID 17 (A): HA 5.085 5.085 5.076 0.009 RESID 17 (A): C 176.150 176.150 176.457 -0.307 RESID 17 (A): CA 51.438 51.438 50.435 1.003 RESID 17 (A): CB 22.193 22.193 21.578 0.615 RESID 17 (A): H 8.967 8.967 8.635 0.332 RESID 18 (I): N 122.208 122.208 125.729 -3.521 RESID 18 (I): HA 4.605 4.605 4.390 0.215 RESID 18 (I): C 174.221 174.221 175.410 -1.189 RESID 18 (I): CA 60.623 60.623 61.087 -0.464 RESID 18 (I): CB 39.112 39.112 38.289 0.823 RESID 18 (I): H 8.671 8.671 8.349 0.322 RESID 19 (N): N 127.465 127.465 126.864 0.601 RESID 19 (N): HA 5.056 5.056 4.990 0.066 RESID 19 (N): C 174.699 174.699 174.071 0.628 RESID 19 (N): CA 51.628 51.628 52.139 -0.511 RESID 19 (N): CB 39.483 39.483 41.746 -2.263 RESID 19 (N): H 9.368 9.368 9.118 0.250 RESID 20 (E): N 121.531 121.531 125.003 -3.472 RESID 20 (E): HA 4.679 4.679 4.551 0.128 RESID 20 (E): C 176.086 176.086 174.718 1.368 RESID 20 (E): CA 55.821 55.821 56.201 -0.380 RESID 20 (E): CB 30.862 30.862 29.917 0.945 RESID 20 (E): H 9.037 9.037 8.801 0.236 RESID 21 (D): N 121.027 121.027 123.044 -2.017 RESID 21 (D): HA 4.617 4.617 4.650 -0.033 RESID 21 (D): C 175.619 175.619 175.834 -0.215 RESID 21 (D): CA 55.514 55.514 53.771 1.743 RESID 21 (D): CB 40.466 40.466 41.649 -1.183 RESID 21 (D): H 8.718 8.718 8.451 0.267 RESID 22 (V): N 112.994 112.994 120.107 -7.113 RESID 22 (V): HA 4.314 4.314 4.313 0.001 RESID 22 (V): C 173.348 173.348 175.828 -2.480 RESID 22 (V): CA 59.105 59.105 60.708 -1.603 RESID 22 (V): CB 33.997 33.997 33.700 0.297 RESID 22 (V): H 6.836 6.836 7.562 -0.726 RESID 23 (S): N 114.901 114.901 118.224 -3.323 RESID 23 (S): HA 4.727 4.727 4.512 0.215 RESID 23 (S): CA 53.980 53.980 57.498 -3.518 RESID 23 (S): CB 64.760 64.760 61.852 2.909 RESID 23 (S): H 8.037 8.037 8.402 -0.365 RESID 24 (P): HA 4.759 4.759 4.233 0.526 RESID 24 (P): C 174.725 174.725 176.425 -1.700 RESID 24 (P): CA 62.802 62.802 63.335 -0.533 RESID 24 (P): CB 34.717 34.717 31.744 2.973 RESID 25 (A): N 120.409 120.409 127.141 -6.732 RESID 25 (A): HA 4.505 4.505 4.017 0.488 RESID 25 (A): C 175.721 175.721 176.874 -1.153 RESID 25 (A): CA 52.529 52.529 53.360 -0.831 RESID 25 (A): CB 20.511 20.511 19.462 1.049 RESID 25 (A): H 7.976 7.976 8.480 -0.504 RESID 26 (E): N 115.349 115.349 122.285 -6.936 RESID 26 (E): HA 5.044 5.044 5.579 -0.535 RESID 26 (E): C 174.523 174.523 175.442 -0.919 RESID 26 (E): CA 54.015 54.015 54.181 -0.166 RESID 26 (E): CB 34.441 34.441 33.799 0.642 RESID 26 (E): H 7.847 7.847 8.205 -0.358 RESID 27 (L): N 124.629 124.629 126.574 -1.945 RESID 27 (L): HA 5.043 5.043 5.101 -0.058 RESID 27 (L): C 174.666 174.666 175.208 -0.542 RESID 27 (L): CA 53.724 53.724 53.275 0.449 RESID 27 (L): CB 45.693 45.693 44.974 0.720 RESID 27 (L): H 8.892 8.892 9.111 -0.219 RESID 28 (T): N 121.622 121.622 122.491 -0.869 RESID 28 (T): HA 5.195 5.195 4.719 0.476 RESID 28 (T): C 172.580 172.580 173.175 -0.595 RESID 28 (T): CA 61.093 61.093 62.177 -1.084 RESID 28 (T): CB 71.437 71.437 69.504 1.933 RESID 28 (T): H 9.287 9.287 8.748 0.539 RESID 29 (W): N 128.858 128.858 131.197 -2.339 RESID 29 (W): HA 5.444 5.444 5.065 0.379 RESID 29 (W): C 173.841 173.841 174.270 -0.429 RESID 29 (W): CA 55.788 55.788 56.056 -0.268 RESID 29 (W): CB 32.170 32.170 30.495 1.675 RESID 29 (W): H 9.417 9.417 9.422 -0.005 RESID 30 (R): N 126.363 126.363 130.941 -4.578 RESID 30 (R): HA 4.821 4.821 5.019 -0.198 RESID 30 (R): C 174.691 174.691 175.199 -0.508 RESID 30 (R): CA 53.280 53.280 53.480 -0.200 RESID 30 (R): CB 33.787 33.787 33.315 0.472 RESID 30 (R): H 7.606 7.606 8.873 -1.267 RESID 31 (S): N 118.374 118.374 122.838 -4.464 RESID 31 (S): HA 4.474 4.474 3.895 0.579 RESID 31 (S): C 176.390 176.390 175.643 0.747 RESID 31 (S): CA 57.733 57.733 57.900 -0.167 RESID 31 (S): CB 64.241 64.241 63.623 0.618 RESID 31 (S): H 8.092 8.092 8.701 -0.609 RESID 32 (T): N 119.285 119.285 118.610 0.675 RESID 32 (T): HA 3.847 3.847 3.928 -0.081 RESID 32 (T): C 175.560 175.560 174.942 0.618 RESID 32 (T): CA 66.124 66.124 66.020 0.104 RESID 32 (T): CB 68.466 68.466 68.704 -0.238 RESID 32 (T): H 8.543 8.543 8.355 0.188 RESID 33 (D): N 117.266 117.266 117.172 0.094 RESID 33 (D): HA 4.620 4.620 4.706 -0.086 RESID 33 (D): C 177.018 177.018 177.169 -0.151 RESID 33 (D): CA 54.339 54.339 54.382 -0.043 RESID 33 (D): CB 41.039 41.039 41.112 -0.073 RESID 33 (D): H 8.225 8.225 7.989 0.236 RESID 34 (G): N 109.131 109.131 107.643 1.488 RESID 34 (G): C 173.706 173.706 174.252 -0.546 RESID 34 (G): CA 45.385 45.385 45.770 -0.385 RESID 34 (G): H 7.927 7.927 8.166 -0.239 RESID 35 (D): N 117.993 117.993 121.025 -3.032 RESID 35 (D): HA 4.510 4.510 4.648 -0.138 RESID 35 (D): C 175.306 175.306 176.394 -1.088 RESID 35 (D): CA 54.864 54.864 55.515 -0.651 RESID 35 (D): CB 41.079 41.079 41.928 -0.849 RESID 35 (D): H 8.254 8.254 8.132 0.122 RESID 36 (K): N 120.358 120.358 119.749 0.609 RESID 36 (K): HA 4.834 4.834 4.704 0.130 RESID 36 (K): C 174.470 174.470 174.675 -0.205 RESID 36 (K): CA 55.514 55.514 55.670 -0.156 RESID 36 (K): CB 35.770 35.770 35.150 0.620 RESID 36 (K): H 7.762 7.762 8.341 -0.579 RESID 37 (V): N 121.764 121.764 122.468 -0.704 RESID 37 (V): HA 5.266 5.266 4.873 0.393 RESID 37 (V): C 175.070 175.070 174.782 0.288 RESID 37 (V): CA 60.287 60.287 61.907 -1.620 RESID 37 (V): CB 35.927 35.927 34.283 1.644 RESID 37 (V): H 8.541 8.541 8.577 -0.036 RESID 38 (H): N 126.146 126.146 129.418 -3.272 RESID 38 (H): HA 5.033 5.033 4.941 0.092 RESID 38 (H): C 173.255 173.255 174.053 -0.798 RESID 38 (H): CA 55.786 55.786 54.315 1.471 RESID 38 (H): CB 33.911 33.911 32.303 1.607 RESID 38 (H): H 9.657 9.657 9.638 0.019 RESID 39 (T): N 124.391 124.391 122.642 1.749 RESID 39 (T): HA 5.156 5.156 5.087 0.069 RESID 39 (T): C 173.060 173.060 173.612 -0.552 RESID 39 (T): CA 61.560 61.560 61.785 -0.224 RESID 39 (T): CB 70.687 70.687 70.003 0.684 RESID 39 (T): H 8.409 8.409 8.452 -0.043 RESID 40 (V): N 125.985 125.985 125.068 0.917 RESID 40 (V): HA 3.942 3.942 4.147 -0.205 RESID 40 (V): C 174.674 174.674 174.338 0.336 RESID 40 (V): CA 60.322 60.322 61.203 -0.881 RESID 40 (V): CB 34.328 34.328 34.595 -0.267 RESID 40 (V): H 9.401 9.401 9.148 0.253 RESID 41 (V): N 129.778 129.778 128.404 1.374 RESID 41 (V): HA 3.976 3.976 4.318 -0.342 RESID 41 (V): C 179.340 179.340 177.141 2.199 RESID 41 (V): CA 63.698 63.698 61.951 1.747 RESID 41 (V): CB 30.943 30.943 30.586 0.357 RESID 41 (V): H 9.037 9.037 8.982 0.055 RESID 42 (L): N 130.014 130.014 130.188 -0.174 RESID 42 (L): HA 3.942 3.942 3.998 -0.056 RESID 42 (L): C 176.077 176.077 177.982 -1.905 RESID 42 (L): CA 58.613 58.613 58.384 0.229 RESID 42 (L): CB 40.702 40.702 40.662 0.040 RESID 42 (L): H 9.191 9.191 9.175 0.016 RESID 43 (S): N 109.688 109.688 109.799 -0.111 RESID 43 (S): HA 3.910 3.910 4.041 -0.131 RESID 43 (S): C 175.364 175.364 175.082 0.282 RESID 43 (S): CA 59.565 59.565 60.013 -0.448 RESID 43 (S): CB 61.202 61.202 63.026 -1.823 RESID 43 (S): H 6.970 6.970 8.298 -1.328 RESID 44 (T): N 110.354 110.354 111.712 -1.358 RESID 44 (T): HA 4.501 4.501 4.232 0.269 RESID 44 (T): C 173.394 173.394 174.761 -1.367 RESID 44 (T): CA 62.031 62.031 63.221 -1.190 RESID 44 (T): CB 69.800 69.800 69.108 0.692 RESID 44 (T): H 7.654 7.654 7.418 0.236 RESID 45 (I): N 120.858 120.858 122.577 -1.719 RESID 45 (I): HA 4.303 4.303 4.147 0.156 RESID 45 (I): C 173.755 173.755 175.489 -1.734 RESID 45 (I): CA 57.813 57.813 60.577 -2.764 RESID 45 (I): CB 36.420 36.420 36.484 -0.064 RESID 45 (I): H 7.092 7.092 7.510 -0.418 RESID 46 (D): N 126.504 126.504 129.132 -2.628 RESID 46 (D): HA 4.711 4.711 4.442 0.269 RESID 46 (D): C 175.349 175.349 176.290 -0.941 RESID 46 (D): CA 54.768 54.768 56.525 -1.756 RESID 46 (D): CB 44.576 44.576 42.191 2.385 RESID 46 (D): H 9.336 9.336 8.959 0.377 RESID 47 (K): N 111.972 111.972 116.043 -4.071 RESID 47 (K): HA 4.777 4.777 4.632 0.145 RESID 47 (K): C 172.777 172.777 174.037 -1.260 RESID 47 (K): CA 54.606 54.606 54.083 0.523 RESID 47 (K): CB 36.723 36.723 35.877 0.846 RESID 47 (K): H 7.548 7.548 7.929 -0.381 RESID 48 (L): N 123.104 123.104 122.269 0.835 RESID 48 (L): HA 5.144 5.144 5.130 0.014 RESID 48 (L): C 174.786 174.786 175.438 -0.652 RESID 48 (L): CA 53.158 53.158 53.312 -0.154 RESID 48 (L): CB 45.152 45.152 44.845 0.307 RESID 48 (L): H 8.943 8.943 8.413 0.530 RESID 49 (Q): N 121.369 121.369 122.416 -1.047 RESID 49 (Q): HA 5.300 5.300 4.658 0.642 RESID 49 (Q): C 174.555 174.555 173.916 0.639 RESID 49 (Q): CA 53.453 53.453 53.982 -0.529 RESID 49 (Q): CB 33.725 33.725 33.489 0.236 RESID 49 (Q): H 9.206 9.206 8.917 0.289 RESID 50 (A): N 122.404 122.404 122.623 -0.219 RESID 50 (A): HA 5.744 5.744 5.296 0.448 RESID 50 (A): C 176.893 176.893 176.166 0.727 RESID 50 (A): CA 50.451 50.451 51.239 -0.788 RESID 50 (A): CB 24.228 24.228 22.099 2.129 RESID 50 (A): H 9.183 9.183 8.282 0.901 RESID 51 (T): N 112.947 112.947 115.754 -2.807 RESID 51 (T): HA 4.551 4.551 4.234 0.317 RESID 51 (T): CA 59.100 59.100 61.570 -2.470 RESID 51 (T): CB 67.909 67.909 68.330 -0.421 RESID 51 (T): H 8.251 8.251 8.367 -0.116 RESID 52 (P): HA 4.528 4.528 4.419 0.109 RESID 52 (P): C 178.237 178.237 177.872 0.365 RESID 52 (P): CA 62.403 62.403 62.295 0.108 RESID 52 (P): CB 32.651 32.651 32.262 0.389 RESID 53 (A): N 125.719 125.719 122.451 3.268 RESID 53 (A): HA 4.046 4.046 4.071 -0.025 RESID 53 (A): C 177.483 177.483 178.780 -1.297 RESID 53 (A): CA 54.810 54.810 54.512 0.298 RESID 53 (A): CB 18.059 18.059 18.459 -0.400 RESID 53 (A): H 8.977 8.977 8.454 0.523 RESID 54 (S): N 107.182 107.182 110.898 -3.716 RESID 54 (S): HA 4.243 4.243 4.354 -0.111 RESID 54 (S): C 174.749 174.749 174.761 -0.012 RESID 54 (S): CA 58.017 58.017 59.407 -1.390 RESID 54 (S): CB 62.948 62.948 63.154 -0.206 RESID 54 (S): H 7.580 7.580 8.113 -0.533 RESID 55 (S): N 117.153 117.153 116.162 0.991 RESID 55 (S): HA 4.475 4.475 4.480 -0.005 RESID 55 (S): C 174.748 174.748 175.052 -0.304 RESID 55 (S): CA 57.377 57.377 57.628 -0.251 RESID 55 (S): CB 63.926 63.926 64.167 -0.241 RESID 55 (S): H 7.638 7.638 7.658 -0.020 RESID 56 (E): N 124.695 124.695 126.437 -1.742 RESID 56 (E): HA 4.158 4.158 4.365 -0.207 RESID 56 (E): C 177.700 177.700 176.447 1.253 RESID 56 (E): CA 57.709 57.709 56.603 1.106 RESID 56 (E): CB 29.609 29.609 29.719 -0.110 RESID 56 (E): H 8.849 8.849 8.781 0.068 RESID 57 (K): N 119.271 119.271 118.997 0.274 RESID 57 (K): HA 4.279 4.279 4.724 -0.445 RESID 57 (K): C 175.724 175.724 175.041 0.683 RESID 57 (K): CA 55.936 55.936 54.067 1.869 RESID 57 (K): CB 33.696 33.696 34.320 -0.624 RESID 57 (K): H 8.131 8.131 7.510 0.621 RESID 58 (M): N 123.812 123.812 117.602 6.210 RESID 58 (M): HA 4.300 4.300 5.059 -0.759 RESID 58 (M): C 173.986 173.986 175.133 -1.147 RESID 58 (M): CA 55.182 55.182 54.064 1.118 RESID 58 (M): CB 35.153 35.153 32.900 2.253 RESID 58 (M): H 8.852 8.852 8.728 0.124 RESID 59 (M): N 120.577 120.577 120.718 -0.141 RESID 59 (M): HA 5.867 5.867 5.055 0.812 RESID 59 (M): C 174.295 174.295 173.503 0.792 RESID 59 (M): CA 54.993 54.993 55.782 -0.789 RESID 59 (M): CB 39.392 39.392 37.873 1.519 RESID 59 (M): H 8.398 8.398 8.294 0.104 RESID 60 (L): N 118.074 118.074 120.904 -2.830 RESID 60 (L): HA 5.605 5.605 5.119 0.486 RESID 60 (L): C 175.431 175.431 175.573 -0.142 RESID 60 (L): CA 53.228 53.228 53.697 -0.469 RESID 60 (L): CB 47.564 47.564 45.931 1.633 RESID 60 (L): H 9.111 9.111 8.689 0.422 RESID 61 (R): N 121.153 121.153 121.245 -0.092 RESID 61 (R): HA 5.424 5.424 4.747 0.677 RESID 61 (R): C 173.401 173.401 174.199 -0.798 RESID 61 (R): CA 54.871 54.871 55.596 -0.725 RESID 61 (R): CB 35.008 35.008 33.179 1.829 RESID 61 (R): H 9.304 9.304 8.985 0.319 RESID 62 (L): N 126.808 126.808 128.559 -1.751 RESID 62 (L): HA 5.084 5.084 4.746 0.338 RESID 62 (L): C 175.411 175.411 176.022 -0.611 RESID 62 (L): CA 54.627 54.627 54.576 0.051 RESID 62 (L): CB 43.161 43.161 43.005 0.155 RESID 62 (L): H 9.276 9.276 9.134 0.142 RESID 63 (I): N 123.262 123.262 125.196 -1.934 RESID 63 (I): HA 4.629 4.629 4.166 0.463 RESID 63 (I): C 176.350 176.350 175.609 0.741 RESID 63 (I): CA 59.694 59.694 59.488 0.206 RESID 63 (I): CB 38.320 38.320 36.982 1.338 RESID 63 (I): H 8.953 8.953 9.164 -0.211 RESID 64 (G): N 115.430 115.430 115.011 0.419 RESID 64 (G): C 172.416 172.416 173.215 -0.799 RESID 64 (G): CA 45.534 45.534 43.778 1.756 RESID 64 (G): H 9.350 9.350 8.662 0.688 RESID 65 (K): N 119.208 119.208 124.924 -5.716 RESID 65 (K): HA 4.295 4.295 4.187 0.108 RESID 65 (K): C 177.456 177.456 176.442 1.014 RESID 65 (K): CA 56.530 56.530 57.385 -0.855 RESID 65 (K): CB 34.380 34.380 32.810 1.570 RESID 65 (K): H 8.333 8.333 8.634 -0.301 RESID 66 (V): N 122.256 122.256 123.744 -1.488 RESID 66 (V): HA 4.058 4.058 4.130 -0.072 RESID 66 (V): C 175.216 175.216 175.484 -0.268 RESID 66 (V): CA 62.123 62.123 61.627 0.496 RESID 66 (V): CB 33.178 33.178 33.895 -0.717 RESID 66 (V): H 8.641 8.641 8.132 0.509 RESID 67 (D): N 125.523 125.523 125.343 0.180 RESID 67 (D): HA 4.702 4.702 4.724 -0.022 RESID 67 (D): C 176.603 176.603 176.270 0.333 RESID 67 (D): CA 53.140 53.140 53.826 -0.686 RESID 67 (D): CB 40.986 40.986 41.096 -0.110 RESID 67 (D): H 8.449 8.449 8.387 0.062 RESID 68 (E): N 124.359 124.359 124.468 -0.109 RESID 68 (E): HA 4.090 4.090 4.305 -0.215 RESID 68 (E): C 177.363 177.363 177.290 0.073 RESID 68 (E): CA 57.723 57.723 56.933 0.790 RESID 68 (E): CB 29.524 29.524 29.585 -0.061 RESID 68 (E): H 8.744 8.744 8.590 0.154 RESID 69 (S): N 115.431 115.431 114.516 0.915 RESID 69 (S): HA 4.323 4.323 4.361 -0.038 RESID 69 (S): C 175.174 175.174 174.700 0.474 RESID 69 (S): CA 60.092 60.092 59.992 0.100 RESID 69 (S): CB 63.269 63.269 63.865 -0.596 RESID 69 (S): H 8.489 8.489 7.949 0.540 RESID 70 (K): N 121.620 121.620 121.559 0.061 RESID 70 (K): HA 4.402 4.402 4.565 -0.163 RESID 70 (K): C 176.113 176.113 175.325 0.788 RESID 70 (K): CA 55.327 55.327 54.629 0.698 RESID 70 (K): CB 32.469 32.469 31.824 0.645 RESID 70 (K): H 7.674 7.674 8.592 -0.918 RESID 71 (K): N 120.790 120.790 126.157 -5.367 RESID 71 (K): HA 4.401 4.401 4.217 0.184 RESID 71 (K): C 176.082 176.082 176.142 -0.060 RESID 71 (K): CA 56.618 56.618 56.771 -0.153 RESID 71 (K): CB 33.219 33.219 33.316 -0.096 RESID 71 (K): H 7.706 7.706 8.407 -0.701 RESID 72 (R): N 121.972 121.972 121.404 0.568 RESID 72 (R): HA 4.585 4.585 4.425 0.160 RESID 72 (R): C 175.131 175.131 175.650 -0.519 RESID 72 (R): CA 54.971 54.971 55.970 -0.999 RESID 72 (R): CB 32.338 32.338 31.444 0.894 RESID 72 (R): H 8.414 8.414 8.371 0.043 RESID 73 (K): N 121.176 121.176 119.089 2.087 RESID 73 (K): HA 4.915 4.915 4.655 0.260 RESID 73 (K): C 176.935 176.935 175.240 1.695 RESID 73 (K): CA 55.273 55.273 54.688 0.585 RESID 73 (K): CB 34.561 34.561 34.434 0.127 RESID 73 (K): H 8.386 8.386 8.362 0.024 RESID 74 (D): N 122.023 122.023 121.420 0.603 RESID 74 (D): HA 4.642 4.642 4.638 0.004 RESID 74 (D): C 177.387 177.387 177.427 -0.040 RESID 74 (D): CA 52.817 52.817 52.972 -0.155 RESID 74 (D): CB 40.969 40.969 42.778 -1.809 RESID 74 (D): H 8.575 8.575 8.432 0.143 RESID 75 (N): N 116.185 116.185 118.293 -2.108 RESID 75 (N): HA 4.527 4.527 4.473 0.054 RESID 75 (N): C 175.911 175.911 176.223 -0.312 RESID 75 (N): CA 54.797 54.797 55.814 -1.017 RESID 75 (N): CB 38.208 38.208 38.296 -0.088 RESID 75 (N): H 8.419 8.419 8.658 -0.239 RESID 76 (E): N 118.907 118.907 118.109 0.798 RESID 76 (E): HA 4.378 4.378 4.398 -0.020 RESID 76 (E): C 176.475 176.475 176.747 -0.272 RESID 76 (E): CA 56.177 56.177 56.038 0.140 RESID 76 (E): CB 30.076 30.076 29.957 0.119 RESID 76 (E): H 8.154 8.154 8.076 0.078 RESID 77 (G): N 108.004 108.004 107.319 0.685 RESID 77 (G): C 174.155 174.155 173.732 0.423 RESID 77 (G): CA 45.230 45.230 44.944 0.286 RESID 77 (G): H 8.094 8.094 7.951 0.143 RESID 78 (N): N 119.879 119.879 117.000 2.879 RESID 78 (N): HA 4.723 4.723 4.670 0.053 RESID 78 (N): C 174.939 174.939 174.611 0.328 RESID 78 (N): CA 52.930 52.930 53.671 -0.741 RESID 78 (N): CB 39.047 39.047 38.598 0.449 RESID 78 (N): H 8.560 8.560 8.353 0.207 RESID 79 (E): N 121.609 121.609 116.713 4.896 RESID 79 (E): HA 4.475 4.475 4.976 -0.501 RESID 79 (E): C 176.208 176.208 174.447 1.761 RESID 79 (E): CA 56.618 56.618 55.630 0.988 RESID 79 (E): CB 30.573 30.573 31.922 -1.349 RESID 79 (E): H 8.679 8.679 8.199 0.480 RESID 80 (V): N 123.870 123.870 121.070 2.800 RESID 80 (V): HA 4.252 4.252 4.533 -0.281 RESID 80 (V): C 175.435 175.435 174.581 0.854 RESID 80 (V): CA 61.361 61.361 60.498 0.863 RESID 80 (V): CB 33.633 33.633 35.547 -1.914 RESID 80 (V): H 8.580 8.580 8.997 -0.417 RESID 81 (V): N 126.420 126.420 123.272 3.148 RESID 81 (V): HA 4.418 4.418 4.346 0.073 RESID 81 (V): CA 59.626 59.626 59.281 0.345 RESID 81 (V): CB 33.062 33.062 32.202 0.860 RESID 81 (V): H 8.402 8.402 8.409 -0.007 RESID 82 (P): HA 4.417 4.417 4.313 0.104 RESID 82 (P): C 175.972 175.972 175.827 0.145 RESID 82 (P): CA 62.565 62.565 63.121 -0.556 RESID 82 (P): CB 32.251 32.251 32.214 0.037 RESID 83 (K): N 121.636 121.636 122.632 -0.996 RESID 83 (K): HA 4.536 4.536 4.384 0.152 RESID 83 (K): CA 53.798 53.798 54.714 -0.916 RESID 83 (K): CB 32.409 32.409 32.329 0.080 RESID 83 (K): H 8.294 8.294 8.266 0.028 RESID 84 (P): HA 4.284 4.284 4.323 -0.039 RESID 84 (P): C 176.764 176.764 175.753 1.011 RESID 84 (P): CA 62.493 62.493 63.012 -0.519 RESID 84 (P): CB 32.655 32.655 32.097 0.558 RESID 85 (Q): N 121.416 121.416 121.649 -0.233 RESID 85 (Q): HA 4.132 4.132 4.111 0.021 RESID 85 (Q): C 174.852 174.852 175.601 -0.749 RESID 85 (Q): CA 56.060 56.060 56.533 -0.473 RESID 85 (Q): CB 29.855 29.855 28.372 1.483 RESID 85 (Q): H 8.452 8.452 8.548 -0.096 RESID 86 (R): N 120.936 120.936 124.286 -3.350 RESID 86 (R): HA 5.172 5.172 4.864 0.308 RESID 86 (R): C 174.992 174.992 175.561 -0.569 RESID 86 (R): CA 54.402 54.402 54.376 0.026 RESID 86 (R): CB 33.429 33.429 33.645 -0.215 RESID 86 (R): H 8.250 8.250 8.309 -0.059 RESID 87 (H): N 120.565 120.565 120.187 0.378 RESID 87 (H): HA 4.709 4.709 4.822 -0.113 RESID 87 (H): C 173.682 173.682 173.063 0.619 RESID 87 (H): CA 54.309 54.309 54.678 -0.369 RESID 87 (H): CB 33.219 33.219 31.246 1.973 RESID 87 (H): H 8.640 8.640 8.881 -0.241 RESID 88 (M): N 126.604 126.604 124.551 2.053 RESID 88 (M): HA 5.314 5.314 4.636 0.678 RESID 88 (M): C 173.456 173.456 173.785 -0.329 RESID 88 (M): CA 54.846 54.846 54.113 0.733 RESID 88 (M): CB 35.530 35.530 34.557 0.973 RESID 88 (M): H 8.732 8.732 8.673 0.059 RESID 89 (F): N 122.330 122.330 123.669 -1.339 RESID 89 (F): HA 5.204 5.204 5.396 -0.192 RESID 89 (F): C 174.358 174.358 175.231 -0.873 RESID 89 (F): CA 56.393 56.393 55.357 1.036 RESID 89 (F): CB 44.121 44.121 41.501 2.620 RESID 89 (F): H 9.010 9.010 8.086 0.924 RESID 90 (S): N 116.015 116.015 116.698 -0.683 RESID 90 (S): HA 5.688 5.688 4.953 0.735 RESID 90 (S): C 173.008 173.008 173.422 -0.414 RESID 90 (S): CA 56.662 56.662 58.374 -1.712 RESID 90 (S): CB 64.633 64.633 64.144 0.490 RESID 90 (S): H 8.668 8.668 9.071 -0.403 RESID 91 (F): N 120.694 120.694 123.484 -2.790 RESID 91 (F): HA 4.891 4.891 4.828 0.063 RESID 91 (F): C 174.404 174.404 175.884 -1.480 RESID 91 (F): CA 57.407 57.407 57.361 0.046 RESID 91 (F): CB 43.362 43.362 41.458 1.904 RESID 91 (F): H 9.034 9.034 8.835 0.199 RESID 92 (N): N 115.828 115.828 117.330 -1.502 RESID 92 (N): HA 5.091 5.091 4.747 0.344 RESID 92 (N): C 174.806 174.806 174.114 0.692 RESID 92 (N): CA 52.209 52.209 53.721 -1.512 RESID 92 (N): CB 39.968 39.968 40.152 -0.184 RESID 92 (N): H 9.124 9.124 8.890 0.234 RESID 93 (N): N 118.291 118.291 117.782 0.509 RESID 93 (N): HA 4.896 4.896 4.868 0.028 RESID 93 (N): C 174.500 174.500 175.076 -0.576 RESID 93 (N): CA 52.983 52.983 52.332 0.651 RESID 93 (N): CB 41.935 41.935 40.748 1.187 RESID 93 (N): H 7.272 7.272 7.779 -0.507 RESID 94 (R): N 128.964 128.964 126.426 2.538 RESID 94 (R): HA 3.862 3.862 4.093 -0.231 RESID 94 (R): C 176.714 176.714 177.676 -0.962 RESID 94 (R): CA 59.161 59.161 58.720 0.441 RESID 94 (R): CB 30.096 30.096 30.047 0.049 RESID 94 (R): H 9.319 9.319 9.043 0.276 RESID 95 (T): N 115.620 115.620 116.438 -0.818 RESID 95 (T): HA 4.022 4.022 4.102 -0.080 RESID 95 (T): C 176.610 176.610 176.051 0.559 RESID 95 (T): CA 66.333 66.333 67.375 -1.042 RESID 95 (T): CB 68.284 68.284 68.296 -0.012 RESID 95 (T): H 7.997 7.997 8.661 -0.664 RESID 96 (V): N 121.797 121.797 122.431 -0.634 RESID 96 (V): HA 3.769 3.769 3.729 0.040 RESID 96 (V): C 177.458 177.458 178.348 -0.890 RESID 96 (V): CA 66.023 66.023 66.818 -0.795 RESID 96 (V): CB 32.228 32.228 31.725 0.503 RESID 96 (V): H 7.590 7.590 8.241 -0.651 RESID 97 (M): N 117.351 117.351 117.098 0.253 RESID 97 (M): HA 2.326 2.326 3.920 -1.594 RESID 97 (M): C 177.129 177.129 177.234 -0.105 RESID 97 (M): CA 59.601 59.601 59.264 0.337 RESID 97 (M): CB 32.599 32.599 31.703 0.896 RESID 97 (M): H 7.324 7.324 8.353 -1.029 RESID 98 (D): N 118.005 118.005 118.935 -0.930 RESID 98 (D): HA 4.307 4.307 4.342 -0.035 RESID 98 (D): C 178.760 178.760 178.121 0.639 RESID 98 (D): CA 57.695 57.695 57.252 0.443 RESID 98 (D): CB 39.793 39.793 40.884 -1.091 RESID 98 (D): H 8.703 8.703 7.692 1.011 RESID 99 (N): N 120.289 120.289 118.695 1.594 RESID 99 (N): HA 4.475 4.475 4.618 -0.143 RESID 99 (N): C 178.049 178.049 177.904 0.145 RESID 99 (N): CA 56.120 56.120 55.551 0.569 RESID 99 (N): CB 38.484 38.484 38.603 -0.119 RESID 99 (N): H 8.102 8.102 8.024 0.078 RESID 100 (I): N 121.008 121.008 122.112 -1.104 RESID 100 (I): HA 3.632 3.632 3.939 -0.307 RESID 100 (I): C 177.363 177.363 177.984 -0.621 RESID 100 (I): CA 62.735 62.735 64.609 -1.874 RESID 100 (I): CB 35.716 35.716 37.176 -1.460 RESID 100 (I): H 8.029 8.029 8.735 -0.706 RESID 101 (K): N 120.688 120.688 118.980 1.708 RESID 101 (K): HA 3.660 3.660 3.981 -0.321 RESID 101 (K): C 177.135 177.135 178.764 -1.629 RESID 101 (K): CA 60.407 60.407 59.582 0.825 RESID 101 (K): CB 32.896 32.896 31.926 0.970 RESID 101 (K): H 8.905 8.905 8.350 0.555 RESID 102 (M): N 116.315 116.315 116.689 -0.374 RESID 102 (M): HA 4.217 4.217 4.484 -0.267 RESID 102 (M): C 178.914 178.914 178.356 0.558 RESID 102 (M): CA 58.524 58.524 57.606 0.918 RESID 102 (M): CB 32.514 32.514 31.637 0.877 RESID 102 (M): H 8.051 8.051 7.544 0.507 RESID 103 (T): N 118.115 118.115 118.767 -0.652 RESID 103 (T): HA 4.072 4.072 4.018 0.054 RESID 103 (T): C 176.381 176.381 176.612 -0.231 RESID 103 (T): CA 66.307 66.307 67.606 -1.299 RESID 103 (T): CB 67.872 67.872 68.716 -0.844 RESID 103 (T): H 7.707 7.707 7.733 -0.026 RESID 104 (L): N 119.344 119.344 121.734 -2.390 RESID 104 (L): HA 3.867 3.867 3.987 -0.120 RESID 104 (L): C 178.001 178.001 178.935 -0.934 RESID 104 (L): CA 58.007 58.007 58.401 -0.394 RESID 104 (L): CB 42.747 42.747 41.578 1.169 RESID 104 (L): H 8.535 8.535 8.132 0.403 RESID 105 (Q): N 118.941 118.941 117.189 1.752 RESID 105 (Q): HA 3.921 3.921 3.913 0.008 RESID 105 (Q): C 178.769 178.769 178.789 -0.020 RESID 105 (Q): CA 59.332 59.332 59.122 0.210 RESID 105 (Q): CB 28.215 28.215 28.153 0.062 RESID 105 (Q): H 8.671 8.671 8.470 0.201 RESID 106 (Q): N 118.101 118.101 119.041 -0.940 RESID 106 (Q): HA 4.001 4.001 4.082 -0.081 RESID 106 (Q): C 178.531 178.531 178.720 -0.189 RESID 106 (Q): CA 58.720 58.720 58.800 -0.080 RESID 106 (Q): CB 28.497 28.497 28.523 -0.027 RESID 106 (Q): H 7.584 7.584 7.682 -0.098 RESID 107 (I): N 120.124 120.124 119.809 0.315 RESID 107 (I): HA 3.468 3.468 3.776 -0.308 RESID 107 (I): C 177.495 177.495 178.395 -0.900 RESID 107 (I): CA 65.381 65.381 65.141 0.240 RESID 107 (I): CB 39.171 39.171 38.089 1.082 RESID 107 (I): H 7.810 7.810 7.832 -0.022 RESID 108 (I): N 117.537 117.537 120.259 -2.722 RESID 108 (I): HA 3.779 3.779 3.785 -0.006 RESID 108 (I): C 179.098 179.098 178.388 0.710 RESID 108 (I): CA 65.498 65.498 65.548 -0.050 RESID 108 (I): CB 38.179 38.179 37.548 0.631 RESID 108 (I): H 8.760 8.760 8.377 0.383 RESID 109 (S): N 114.087 114.087 115.149 -1.062 RESID 109 (S): HA 4.195 4.195 4.040 0.155 RESID 109 (S): C 176.243 176.243 176.615 -0.372 RESID 109 (S): CA 61.703 61.703 61.434 0.270 RESID 109 (S): CB 62.813 62.813 62.899 -0.086 RESID 109 (S): H 7.846 7.846 8.655 -0.809 RESID 110 (R): N 121.134 121.134 119.751 1.383 RESID 110 (R): HA 4.134 4.134 4.047 0.087 RESID 110 (R): C 178.622 178.622 177.548 1.074 RESID 110 (R): CA 58.494 58.494 58.758 -0.264 RESID 110 (R): CB 29.869 29.869 30.397 -0.528 RESID 110 (R): H 7.529 7.529 7.620 -0.091 RESID 111 (Y): N 117.237 117.237 117.536 -0.299 RESID 111 (Y): HA 4.750 4.750 4.477 0.273 RESID 111 (Y): C 177.148 177.148 177.578 -0.430 RESID 111 (Y): CA 57.885 57.885 60.430 -2.545 RESID 111 (Y): CB 37.510 37.510 38.890 -1.380 RESID 111 (Y): H 7.495 7.495 7.729 -0.234 RESID 112 (K): N 120.835 120.835 120.021 0.814 RESID 112 (K): HA 4.324 4.324 4.149 0.175 RESID 112 (K): C 177.413 177.413 178.603 -1.190 RESID 112 (K): CA 57.658 57.658 59.262 -1.604 RESID 112 (K): CB 32.803 32.803 32.153 0.650 RESID 112 (K): H 7.779 7.779 8.486 -0.707 RESID 113 (D): N 120.460 120.460 120.776 -0.316 RESID 113 (D): HA 4.628 4.628 4.465 0.163 RESID 113 (D): C 176.557 176.557 176.382 0.175 RESID 113 (D): CA 54.538 54.538 56.260 -1.722 RESID 113 (D): CB 41.120 41.120 40.991 0.129 RESID 113 (D): H 8.220 8.220 8.019 0.201 RESID 114 (A): N 123.641 123.641 119.856 3.785 RESID 114 (A): HA 4.340 4.340 4.538 -0.198 RESID 114 (A): C 177.969 177.969 176.352 1.617 RESID 114 (A): CA 52.968 52.968 51.548 1.420 RESID 114 (A): CB 19.190 19.190 19.485 -0.295 RESID 114 (A): H 8.021 8.021 7.345 0.676 N HA C CA CB H RESID 3 (H): ----- -0.091 -0.235 -0.316 1.540 ----- RESID 4 (S): 1.834 0.169 0.718 -0.294 -0.738 0.229 RESID 5 (G): 0.621 ----- -1.299 -0.161 ----- -0.252 RESID 6 (A): 1.186 0.417 1.119 0.473 -0.277 0.148 RESID 7 (A): -5.213 -0.201 0.795 1.925 2.070 0.430 RESID 8 (I): 4.671 -0.118 0.605 -0.615 0.110 0.385 RESID 9 (F): 0.751 -0.474 -0.468 -0.244 -1.655 -0.431 RESID 10 (E): -0.589 -0.462 -0.517 0.213 -0.904 0.156 RESID 11 (K): -5.801 -0.533 -0.161 1.158 -1.262 -0.435 RESID 12 (V): 2.289 0.116 0.311 1.290 0.303 0.624 RESID 13 (S): -1.730 0.059 0.771 1.253 0.418 -0.014 RESID 14 (G): -2.179 ----- 0.237 2.400 ----- -0.912 RESID 15 (I): 4.236 0.447 1.201 0.465 -0.005 0.161 RESID 16 (I): 4.150 0.299 -0.631 0.283 -0.301 0.814 RESID 17 (A): -3.049 0.009 -0.307 1.003 0.615 0.332 RESID 18 (I): -3.521 0.215 -1.189 -0.464 0.823 0.322 RESID 19 (N): 0.601 0.066 0.628 -0.511 -2.263 0.250 RESID 20 (E): -3.472 0.128 1.368 -0.380 0.945 0.236 RESID 21 (D): -2.017 -0.033 -0.215 1.743 -1.183 0.267 RESID 22 (V): -7.113 0.001 -2.480 -1.603 0.297 -0.726 RESID 23 (S): -3.323 0.215 ----- -3.518 2.909 -0.365 RESID 24 (P): ----- 0.526 -1.700 -0.533 2.973 ----- RESID 25 (A): -6.732 0.488 -1.153 -0.831 1.049 -0.504 RESID 26 (E): -6.936 -0.535 -0.919 -0.166 0.642 -0.358 RESID 27 (L): -1.945 -0.058 -0.542 0.449 0.720 -0.219 RESID 28 (T): -0.869 0.476 -0.595 -1.084 1.933 0.539 RESID 29 (W): -2.339 0.379 -0.429 -0.268 1.675 -0.005 RESID 30 (R): -4.578 -0.198 -0.508 -0.200 0.472 -1.267 RESID 31 (S): -4.464 0.579 0.747 -0.167 0.618 -0.609 RESID 32 (T): 0.675 -0.081 0.618 0.104 -0.238 0.188 RESID 33 (D): 0.094 -0.086 -0.151 -0.043 -0.073 0.236 RESID 34 (G): 1.488 ----- -0.546 -0.385 ----- -0.239 RESID 35 (D): -3.032 -0.138 -1.088 -0.651 -0.849 0.122 RESID 36 (K): 0.609 0.130 -0.205 -0.156 0.620 -0.579 RESID 37 (V): -0.704 0.393 0.288 -1.620 1.644 -0.036 RESID 38 (H): -3.272 0.092 -0.798 1.471 1.607 0.019 RESID 39 (T): 1.749 0.069 -0.552 -0.224 0.684 -0.043 RESID 40 (V): 0.917 -0.205 0.336 -0.881 -0.267 0.253 RESID 41 (V): 1.374 -0.342 2.199 1.747 0.357 0.055 RESID 42 (L): -0.174 -0.056 -1.905 0.229 0.040 0.016 RESID 43 (S): -0.111 -0.131 0.282 -0.448 -1.823 -1.328 RESID 44 (T): -1.358 0.269 -1.367 -1.190 0.692 0.236 RESID 45 (I): -1.719 0.156 -1.734 -2.764 -0.064 -0.418 RESID 46 (D): -2.628 0.269 -0.941 -1.756 2.385 0.377 RESID 47 (K): -4.071 0.145 -1.260 0.523 0.846 -0.381 RESID 48 (L): 0.835 0.014 -0.652 -0.154 0.307 0.530 RESID 49 (Q): -1.047 0.642 0.639 -0.529 0.236 0.289 RESID 50 (A): -0.219 0.448 0.727 -0.788 2.129 0.901 RESID 51 (T): -2.807 0.317 ----- -2.470 -0.421 -0.116 RESID 52 (P): ----- 0.109 0.365 0.108 0.389 ----- RESID 53 (A): 3.268 -0.025 -1.297 0.298 -0.400 0.523 RESID 54 (S): -3.716 -0.111 -0.012 -1.390 -0.206 -0.533 RESID 55 (S): 0.991 -0.005 -0.304 -0.251 -0.241 -0.020 RESID 56 (E): -1.742 -0.207 1.253 1.106 -0.110 0.068 RESID 57 (K): 0.274 -0.445 0.683 1.869 -0.624 0.621 RESID 58 (M): 6.210 -0.759 -1.147 1.118 2.253 0.124 RESID 59 (M): -0.141 0.812 0.792 -0.789 1.519 0.104 RESID 60 (L): -2.830 0.486 -0.142 -0.469 1.633 0.422 RESID 61 (R): -0.092 0.677 -0.798 -0.725 1.829 0.319 RESID 62 (L): -1.751 0.338 -0.611 0.051 0.155 0.142 RESID 63 (I): -1.934 0.463 0.741 0.206 1.338 -0.211 RESID 64 (G): 0.419 ----- -0.799 1.756 ----- 0.688 RESID 65 (K): -5.716 0.108 1.014 -0.855 1.570 -0.301 RESID 66 (V): -1.488 -0.072 -0.268 0.496 -0.717 0.509 RESID 67 (D): 0.180 -0.022 0.333 -0.686 -0.110 0.062 RESID 68 (E): -0.109 -0.215 0.073 0.790 -0.061 0.154 RESID 69 (S): 0.915 -0.038 0.474 0.100 -0.596 0.540 RESID 70 (K): 0.061 -0.163 0.788 0.698 0.645 -0.918 RESID 71 (K): -5.367 0.184 -0.060 -0.153 -0.096 -0.701 RESID 72 (R): 0.568 0.160 -0.519 -0.999 0.894 0.043 RESID 73 (K): 2.087 0.260 1.695 0.585 0.127 0.024 RESID 74 (D): 0.603 0.004 -0.040 -0.155 -1.809 0.143 RESID 75 (N): -2.108 0.054 -0.312 -1.017 -0.088 -0.239 RESID 76 (E): 0.798 -0.020 -0.272 0.140 0.119 0.078 RESID 77 (G): 0.685 ----- 0.423 0.286 ----- 0.143 RESID 78 (N): 2.879 0.053 0.328 -0.741 0.449 0.207 RESID 79 (E): 4.896 -0.501 1.761 0.988 -1.349 0.480 RESID 80 (V): 2.800 -0.281 0.854 0.863 -1.914 -0.417 RESID 81 (V): 3.148 0.073 ----- 0.345 0.860 -0.007 RESID 82 (P): ----- 0.104 0.145 -0.556 0.037 ----- RESID 83 (K): -0.996 0.152 ----- -0.916 0.080 0.028 RESID 84 (P): ----- -0.039 1.011 -0.519 0.558 ----- RESID 85 (Q): -0.233 0.021 -0.749 -0.473 1.483 -0.096 RESID 86 (R): -3.350 0.308 -0.569 0.026 -0.215 -0.059 RESID 87 (H): 0.378 -0.113 0.619 -0.369 1.973 -0.241 RESID 88 (M): 2.053 0.678 -0.329 0.733 0.973 0.059 RESID 89 (F): -1.339 -0.192 -0.873 1.036 2.620 0.924 RESID 90 (S): -0.683 0.735 -0.414 -1.712 0.490 -0.403 RESID 91 (F): -2.790 0.063 -1.480 0.046 1.904 0.199 RESID 92 (N): -1.502 0.344 0.692 -1.512 -0.184 0.234 RESID 93 (N): 0.509 0.028 -0.576 0.651 1.187 -0.507 RESID 94 (R): 2.538 -0.231 -0.962 0.441 0.049 0.276 RESID 95 (T): -0.818 -0.080 0.559 -1.042 -0.012 -0.664 RESID 96 (V): -0.634 0.040 -0.890 -0.795 0.503 -0.651 RESID 97 (M): 0.253 -1.594 -0.105 0.337 0.896 -1.029 RESID 98 (D): -0.930 -0.035 0.639 0.443 -1.091 1.011 RESID 99 (N): 1.594 -0.143 0.145 0.569 -0.119 0.078 RESID 100 (I): -1.104 -0.307 -0.621 -1.874 -1.460 -0.706 RESID 101 (K): 1.708 -0.321 -1.629 0.825 0.970 0.555 RESID 102 (M): -0.374 -0.267 0.558 0.918 0.877 0.507 RESID 103 (T): -0.652 0.054 -0.231 -1.299 -0.844 -0.026 RESID 104 (L): -2.390 -0.120 -0.934 -0.394 1.169 0.403 RESID 105 (Q): 1.752 0.008 -0.020 0.210 0.062 0.201 RESID 106 (Q): -0.940 -0.081 -0.189 -0.080 -0.027 -0.098 RESID 107 (I): 0.315 -0.308 -0.900 0.240 1.082 -0.022 RESID 108 (I): -2.722 -0.006 0.710 -0.050 0.631 0.383 RESID 109 (S): -1.062 0.155 -0.372 0.270 -0.086 -0.809 RESID 110 (R): 1.383 0.087 1.074 -0.264 -0.528 -0.091 RESID 111 (Y): -0.299 0.273 -0.430 -2.545 -1.380 -0.234 RESID 112 (K): 0.814 0.175 -1.190 -1.604 0.650 -0.707 RESID 113 (D): -0.316 0.163 0.175 -1.722 0.129 0.201 RESID 114 (A): 3.785 -0.198 1.617 1.420 -0.295 0.676 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 108 Average Difference: 0.615 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 118 Average Difference: -0.038 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 108 Average Difference: 0.106 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 113 Average Difference: 0.127 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 108 Average Difference: -0.339 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 108 Average Difference: 0.002 +/- 0.462 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 116.004 -2.784 RESID 2 (S): HA 4.409 4.409 4.164 0.245 RESID 2 (S): CA 58.565 58.565 61.121 -2.557 RESID 2 (S): CB 63.414 63.414 61.580 1.834 RESID 2 (S): H 8.081 8.081 8.719 -0.638 RESID 3 (H): HA 4.681 4.681 4.595 0.086 RESID 3 (H): C 173.780 173.780 173.976 -0.196 RESID 3 (H): CA 56.289 56.289 56.765 -0.476 RESID 3 (H): CB 31.190 31.190 29.744 1.446 RESID 4 (S): N 113.484 113.484 112.584 0.900 RESID 4 (S): HA 5.505 5.505 5.285 0.220 RESID 4 (S): C 173.501 173.501 173.060 0.441 RESID 4 (S): CA 56.954 56.954 57.238 -0.284 RESID 4 (S): CB 65.891 65.891 66.486 -0.595 RESID 4 (S): H 7.847 7.847 7.526 0.321 RESID 5 (G): N 106.967 106.967 106.411 0.556 RESID 5 (G): C 170.858 170.858 172.073 -1.215 RESID 5 (G): CA 45.450 45.450 45.615 -0.165 RESID 5 (G): H 8.372 8.372 8.751 -0.379 RESID 6 (A): N 125.195 125.195 123.387 1.808 RESID 6 (A): HA 4.959 4.959 4.423 0.536 RESID 6 (A): C 176.769 176.769 175.681 1.088 RESID 6 (A): CA 52.665 52.665 52.166 0.499 RESID 6 (A): CB 19.395 19.395 19.871 -0.476 RESID 6 (A): H 8.655 8.655 8.492 0.163 RESID 7 (A): N 119.996 119.996 123.899 -3.903 RESID 7 (A): HA 4.657 4.657 4.691 -0.034 RESID 7 (A): C 176.641 176.641 175.732 0.909 RESID 7 (A): CA 51.664 51.664 50.225 1.439 RESID 7 (A): CB 24.062 24.062 22.076 1.986 RESID 7 (A): H 8.394 8.394 8.009 0.385 RESID 8 (I): N 125.532 125.532 120.509 5.023 RESID 8 (I): HA 4.983 4.983 5.051 -0.068 RESID 8 (I): C 175.220 175.220 174.371 0.849 RESID 8 (I): CA 59.884 59.884 60.333 -0.449 RESID 8 (I): CB 39.627 39.627 40.335 -0.708 RESID 8 (I): H 9.386 9.386 9.034 0.352 RESID 9 (F): N 128.767 128.767 128.656 0.111 RESID 9 (F): HA 4.300 4.300 4.641 -0.341 RESID 9 (F): C 173.883 173.883 174.578 -0.695 RESID 9 (F): CA 56.269 56.269 55.572 0.697 RESID 9 (F): CB 39.568 39.568 39.901 -0.333 RESID 9 (F): H 8.459 8.459 9.145 -0.686 RESID 10 (E): N 126.457 126.457 128.239 -1.782 RESID 10 (E): HA 3.189 3.189 3.688 -0.499 RESID 10 (E): C 175.160 175.160 175.243 -0.083 RESID 10 (E): CA 56.736 56.736 56.749 -0.013 RESID 10 (E): CB 26.787 26.787 27.041 -0.254 RESID 10 (E): H 8.781 8.781 8.719 0.062 RESID 11 (K): N 105.522 105.522 110.187 -4.665 RESID 11 (K): HA 3.392 3.392 3.921 -0.529 RESID 11 (K): C 175.487 175.487 175.859 -0.372 RESID 11 (K): CA 58.485 58.485 57.229 1.256 RESID 11 (K): CB 30.123 30.123 31.029 -0.906 RESID 11 (K): H 7.943 7.943 8.421 -0.477 RESID 12 (V): N 123.689 123.689 122.724 0.965 RESID 12 (V): HA 4.410 4.410 4.319 0.091 RESID 12 (V): C 175.056 175.056 174.722 0.334 RESID 12 (V): CA 61.731 61.731 60.446 1.286 RESID 12 (V): CB 34.285 34.285 33.712 0.573 RESID 12 (V): H 7.928 7.928 7.280 0.648 RESID 13 (S): N 121.836 121.836 123.814 -1.978 RESID 13 (S): HA 4.622 4.622 4.639 -0.017 RESID 13 (S): C 175.300 175.300 174.494 0.806 RESID 13 (S): CA 59.802 59.802 58.469 1.333 RESID 13 (S): CB 63.802 63.802 63.576 0.226 RESID 13 (S): H 8.876 8.876 8.811 0.065 RESID 14 (G): N 113.163 113.163 111.816 1.347 RESID 14 (G): C 172.710 172.710 172.351 0.359 RESID 14 (G): CA 46.539 46.539 44.689 1.850 RESID 14 (G): H 8.293 8.293 9.214 -0.921 RESID 15 (I): N 123.187 123.187 119.090 4.097 RESID 15 (I): HA 4.816 4.816 4.437 0.379 RESID 15 (I): C 175.337 175.337 174.040 1.297 RESID 15 (I): CA 59.289 59.289 58.983 0.307 RESID 15 (I): CB 41.576 41.576 41.645 -0.069 RESID 15 (I): H 8.312 8.312 7.886 0.426 RESID 16 (I): N 127.686 127.686 123.633 4.053 RESID 16 (I): HA 4.984 4.984 4.634 0.350 RESID 16 (I): C 173.174 173.174 173.782 -0.608 RESID 16 (I): CA 59.710 59.710 59.428 0.282 RESID 16 (I): CB 41.731 41.731 41.836 -0.105 RESID 16 (I): H 9.437 9.437 8.817 0.620 RESID 17 (A): N 127.685 127.685 131.004 -3.319 RESID 17 (A): HA 5.085 5.085 5.117 -0.032 RESID 17 (A): C 176.150 176.150 176.490 -0.340 RESID 17 (A): CA 51.438 51.438 50.324 1.114 RESID 17 (A): CB 22.193 22.193 21.580 0.613 RESID 17 (A): H 8.967 8.967 8.694 0.273 RESID 18 (I): N 122.208 122.208 125.825 -3.617 RESID 18 (I): HA 4.605 4.605 4.406 0.199 RESID 18 (I): C 174.221 174.221 175.471 -1.250 RESID 18 (I): CA 60.623 60.623 61.136 -0.513 RESID 18 (I): CB 39.112 39.112 38.248 0.864 RESID 18 (I): H 8.671 8.671 8.332 0.339 RESID 19 (N): N 127.465 127.465 126.373 1.092 RESID 19 (N): HA 5.056 5.056 5.049 0.007 RESID 19 (N): C 174.699 174.699 174.138 0.561 RESID 19 (N): CA 51.628 51.628 52.061 -0.433 RESID 19 (N): CB 39.483 39.483 41.644 -2.161 RESID 19 (N): H 9.368 9.368 9.188 0.180 RESID 20 (E): N 121.531 121.531 125.136 -3.605 RESID 20 (E): HA 4.679 4.679 4.572 0.107 RESID 20 (E): C 176.086 176.086 174.729 1.357 RESID 20 (E): CA 55.821 55.821 56.218 -0.397 RESID 20 (E): CB 30.862 30.862 29.751 1.111 RESID 20 (E): H 9.037 9.037 8.845 0.192 RESID 21 (D): N 121.027 121.027 122.260 -1.233 RESID 21 (D): HA 4.617 4.617 4.629 -0.012 RESID 21 (D): C 175.619 175.619 175.795 -0.176 RESID 21 (D): CA 55.514 55.514 53.862 1.652 RESID 21 (D): CB 40.466 40.466 41.743 -1.277 RESID 21 (D): H 8.718 8.718 8.425 0.293 RESID 22 (V): N 112.994 112.994 120.401 -7.407 RESID 22 (V): HA 4.314 4.314 4.266 0.048 RESID 22 (V): C 173.348 173.348 175.779 -2.431 RESID 22 (V): CA 59.105 59.105 60.594 -1.489 RESID 22 (V): CB 33.997 33.997 33.524 0.473 RESID 22 (V): H 6.836 6.836 7.595 -0.759 RESID 23 (S): N 114.901 114.901 118.162 -3.261 RESID 23 (S): HA 4.727 4.727 4.520 0.207 RESID 23 (S): CA 53.980 53.980 58.003 -4.023 RESID 23 (S): CB 64.760 64.760 62.241 2.519 RESID 23 (S): H 8.037 8.037 8.388 -0.351 RESID 24 (P): HA 4.759 4.759 4.331 0.428 RESID 24 (P): C 174.725 174.725 176.454 -1.729 RESID 24 (P): CA 62.802 62.802 63.380 -0.579 RESID 24 (P): CB 34.717 34.717 31.760 2.957 RESID 25 (A): N 120.409 120.409 127.237 -6.828 RESID 25 (A): HA 4.505 4.505 4.049 0.456 RESID 25 (A): C 175.721 175.721 176.738 -1.017 RESID 25 (A): CA 52.529 52.529 53.491 -0.962 RESID 25 (A): CB 20.511 20.511 19.531 0.980 RESID 25 (A): H 7.976 7.976 8.222 -0.246 RESID 26 (E): N 115.349 115.349 121.905 -6.556 RESID 26 (E): HA 5.044 5.044 5.540 -0.496 RESID 26 (E): C 174.523 174.523 175.284 -0.761 RESID 26 (E): CA 54.015 54.015 54.253 -0.238 RESID 26 (E): CB 34.441 34.441 34.105 0.336 RESID 26 (E): H 7.847 7.847 8.161 -0.314 RESID 27 (L): N 124.629 124.629 125.831 -1.202 RESID 27 (L): HA 5.043 5.043 5.134 -0.091 RESID 27 (L): C 174.666 174.666 175.188 -0.522 RESID 27 (L): CA 53.724 53.724 53.328 0.396 RESID 27 (L): CB 45.693 45.693 45.014 0.679 RESID 27 (L): H 8.892 8.892 9.119 -0.227 RESID 28 (T): N 121.622 121.622 122.320 -0.698 RESID 28 (T): HA 5.195 5.195 4.812 0.383 RESID 28 (T): C 172.580 172.580 173.211 -0.631 RESID 28 (T): CA 61.093 61.093 62.480 -1.387 RESID 28 (T): CB 71.437 71.437 69.660 1.777 RESID 28 (T): H 9.287 9.287 8.789 0.498 RESID 29 (W): N 128.858 128.858 131.548 -2.690 RESID 29 (W): HA 5.444 5.444 5.115 0.329 RESID 29 (W): C 173.841 173.841 174.626 -0.785 RESID 29 (W): CA 55.788 55.788 56.246 -0.458 RESID 29 (W): CB 32.170 32.170 30.963 1.207 RESID 29 (W): H 9.417 9.417 9.514 -0.097 RESID 30 (R): N 126.363 126.363 130.980 -4.617 RESID 30 (R): HA 4.821 4.821 4.775 0.046 RESID 30 (R): C 174.691 174.691 175.415 -0.724 RESID 30 (R): CA 53.280 53.280 53.500 -0.220 RESID 30 (R): CB 33.787 33.787 32.905 0.882 RESID 30 (R): H 7.606 7.606 8.841 -1.235 RESID 31 (S): N 118.374 118.374 123.839 -5.465 RESID 31 (S): HA 4.474 4.474 3.763 0.711 RESID 31 (S): C 176.390 176.390 175.561 0.829 RESID 31 (S): CA 57.733 57.733 58.667 -0.934 RESID 31 (S): CB 64.241 64.241 63.423 0.817 RESID 31 (S): H 8.092 8.092 8.626 -0.534 RESID 32 (T): N 119.285 119.285 118.089 1.196 RESID 32 (T): HA 3.847 3.847 3.894 -0.047 RESID 32 (T): C 175.560 175.560 175.472 0.088 RESID 32 (T): CA 66.124 66.124 66.455 -0.331 RESID 32 (T): CB 68.466 68.466 68.498 -0.032 RESID 32 (T): H 8.543 8.543 8.289 0.254 RESID 33 (D): N 117.266 117.266 117.700 -0.434 RESID 33 (D): HA 4.620 4.620 4.510 0.110 RESID 33 (D): C 177.018 177.018 177.397 -0.379 RESID 33 (D): CA 54.339 54.339 55.162 -0.823 RESID 33 (D): CB 41.039 41.039 40.962 0.076 RESID 33 (D): H 8.225 8.225 8.338 -0.113 RESID 34 (G): N 109.131 109.131 108.254 0.877 RESID 34 (G): C 173.706 173.706 174.346 -0.640 RESID 34 (G): CA 45.385 45.385 45.649 -0.264 RESID 34 (G): H 7.927 7.927 7.975 -0.048 RESID 35 (D): N 117.993 117.993 121.866 -3.873 RESID 35 (D): HA 4.510 4.510 4.614 -0.104 RESID 35 (D): C 175.306 175.306 176.570 -1.264 RESID 35 (D): CA 54.864 54.864 55.162 -0.298 RESID 35 (D): CB 41.079 41.079 41.856 -0.777 RESID 35 (D): H 8.254 8.254 8.034 0.220 RESID 36 (K): N 120.358 120.358 119.558 0.800 RESID 36 (K): HA 4.834 4.834 4.562 0.272 RESID 36 (K): C 174.470 174.470 174.929 -0.459 RESID 36 (K): CA 55.514 55.514 56.480 -0.966 RESID 36 (K): CB 35.770 35.770 33.869 1.901 RESID 36 (K): H 7.762 7.762 8.015 -0.253 RESID 37 (V): N 121.764 121.764 122.189 -0.425 RESID 37 (V): HA 5.266 5.266 5.164 0.102 RESID 37 (V): C 175.070 175.070 175.097 -0.027 RESID 37 (V): CA 60.287 60.287 61.544 -1.257 RESID 37 (V): CB 35.927 35.927 34.767 1.161 RESID 37 (V): H 8.541 8.541 8.485 0.056 RESID 38 (H): N 126.146 126.146 128.470 -2.324 RESID 38 (H): HA 5.033 5.033 4.952 0.081 RESID 38 (H): C 173.255 173.255 174.000 -0.745 RESID 38 (H): CA 55.786 55.786 54.421 1.365 RESID 38 (H): CB 33.911 33.911 32.428 1.483 RESID 38 (H): H 9.657 9.657 9.656 0.001 RESID 39 (T): N 124.391 124.391 122.875 1.516 RESID 39 (T): HA 5.156 5.156 5.133 0.023 RESID 39 (T): C 173.060 173.060 173.190 -0.130 RESID 39 (T): CA 61.560 61.560 61.675 -0.115 RESID 39 (T): CB 70.687 70.687 70.061 0.626 RESID 39 (T): H 8.409 8.409 8.388 0.021 RESID 40 (V): N 125.985 125.985 125.310 0.675 RESID 40 (V): HA 3.942 3.942 4.278 -0.336 RESID 40 (V): C 174.674 174.674 174.449 0.225 RESID 40 (V): CA 60.322 60.322 60.465 -0.143 RESID 40 (V): CB 34.328 34.328 34.734 -0.406 RESID 40 (V): H 9.401 9.401 9.219 0.182 RESID 41 (V): N 129.778 129.778 128.651 1.127 RESID 41 (V): HA 3.976 3.976 4.257 -0.281 RESID 41 (V): C 179.340 179.340 177.030 2.310 RESID 41 (V): CA 63.698 63.698 62.082 1.616 RESID 41 (V): CB 30.943 30.943 31.288 -0.345 RESID 41 (V): H 9.037 9.037 8.939 0.098 RESID 42 (L): N 130.014 130.014 129.310 0.704 RESID 42 (L): HA 3.942 3.942 4.028 -0.086 RESID 42 (L): C 176.077 176.077 177.767 -1.690 RESID 42 (L): CA 58.613 58.613 58.441 0.172 RESID 42 (L): CB 40.702 40.702 40.795 -0.093 RESID 42 (L): H 9.191 9.191 8.857 0.334 RESID 43 (S): N 109.688 109.688 110.351 -0.663 RESID 43 (S): HA 3.910 3.910 4.004 -0.094 RESID 43 (S): C 175.364 175.364 175.386 -0.022 RESID 43 (S): CA 59.565 59.565 60.361 -0.796 RESID 43 (S): CB 61.202 61.202 63.286 -2.084 RESID 43 (S): H 6.970 6.970 8.221 -1.251 RESID 44 (T): N 110.354 110.354 112.483 -2.129 RESID 44 (T): HA 4.501 4.501 4.219 0.282 RESID 44 (T): C 173.394 173.394 174.406 -1.012 RESID 44 (T): CA 62.031 62.031 63.392 -1.361 RESID 44 (T): CB 69.800 69.800 69.135 0.665 RESID 44 (T): H 7.654 7.654 7.449 0.205 RESID 45 (I): N 120.858 120.858 122.181 -1.323 RESID 45 (I): HA 4.303 4.303 4.363 -0.060 RESID 45 (I): C 173.755 173.755 176.333 -2.578 RESID 45 (I): CA 57.813 57.813 60.445 -2.632 RESID 45 (I): CB 36.420 36.420 37.331 -0.911 RESID 45 (I): H 7.092 7.092 7.401 -0.309 RESID 46 (D): N 126.504 126.504 129.413 -2.909 RESID 46 (D): HA 4.711 4.711 4.551 0.160 RESID 46 (D): C 175.349 175.349 175.799 -0.450 RESID 46 (D): CA 54.768 54.768 56.302 -1.534 RESID 46 (D): CB 44.576 44.576 42.614 1.962 RESID 46 (D): H 9.336 9.336 9.171 0.165 RESID 47 (K): N 111.972 111.972 115.424 -3.452 RESID 47 (K): HA 4.777 4.777 4.714 0.063 RESID 47 (K): C 172.777 172.777 174.173 -1.396 RESID 47 (K): CA 54.606 54.606 53.833 0.773 RESID 47 (K): CB 36.723 36.723 36.136 0.587 RESID 47 (K): H 7.548 7.548 7.669 -0.121 RESID 48 (L): N 123.104 123.104 122.871 0.233 RESID 48 (L): HA 5.144 5.144 5.235 -0.091 RESID 48 (L): C 174.786 174.786 175.747 -0.961 RESID 48 (L): CA 53.158 53.158 52.951 0.207 RESID 48 (L): CB 45.152 45.152 45.052 0.100 RESID 48 (L): H 8.943 8.943 8.475 0.468 RESID 49 (Q): N 121.369 121.369 122.727 -1.358 RESID 49 (Q): HA 5.300 5.300 4.720 0.580 RESID 49 (Q): C 174.555 174.555 174.293 0.262 RESID 49 (Q): CA 53.453 53.453 53.555 -0.102 RESID 49 (Q): CB 33.725 33.725 32.666 1.059 RESID 49 (Q): H 9.206 9.206 9.043 0.163 RESID 50 (A): N 122.404 122.404 122.725 -0.321 RESID 50 (A): HA 5.744 5.744 5.433 0.311 RESID 50 (A): C 176.893 176.893 176.090 0.803 RESID 50 (A): CA 50.451 50.451 51.210 -0.759 RESID 50 (A): CB 24.228 24.228 21.773 2.455 RESID 50 (A): H 9.183 9.183 8.215 0.968 RESID 51 (T): N 112.947 112.947 116.303 -3.356 RESID 51 (T): HA 4.551 4.551 4.299 0.252 RESID 51 (T): CA 59.100 59.100 61.283 -2.183 RESID 51 (T): CB 67.909 67.909 68.369 -0.460 RESID 51 (T): H 8.251 8.251 8.454 -0.203 RESID 52 (P): HA 4.528 4.528 4.474 0.054 RESID 52 (P): C 178.237 178.237 177.542 0.695 RESID 52 (P): CA 62.403 62.403 62.554 -0.151 RESID 52 (P): CB 32.651 32.651 32.644 0.007 RESID 53 (A): N 125.719 125.719 122.894 2.825 RESID 53 (A): HA 4.046 4.046 4.079 -0.033 RESID 53 (A): C 177.483 177.483 178.518 -1.035 RESID 53 (A): CA 54.810 54.810 54.549 0.261 RESID 53 (A): CB 18.059 18.059 18.677 -0.618 RESID 53 (A): H 8.977 8.977 8.494 0.483 RESID 54 (S): N 107.182 107.182 111.197 -4.015 RESID 54 (S): HA 4.243 4.243 4.268 -0.025 RESID 54 (S): C 174.749 174.749 174.699 0.050 RESID 54 (S): CA 58.017 58.017 59.192 -1.175 RESID 54 (S): CB 62.948 62.948 63.294 -0.346 RESID 54 (S): H 7.580 7.580 8.120 -0.540 RESID 55 (S): N 117.153 117.153 116.073 1.080 RESID 55 (S): HA 4.475 4.475 4.401 0.074 RESID 55 (S): C 174.748 174.748 174.490 0.258 RESID 55 (S): CA 57.377 57.377 57.788 -0.411 RESID 55 (S): CB 63.926 63.926 64.176 -0.250 RESID 55 (S): H 7.638 7.638 7.656 -0.018 RESID 56 (E): N 124.695 124.695 123.457 1.238 RESID 56 (E): HA 4.158 4.158 4.372 -0.214 RESID 56 (E): C 177.700 177.700 176.611 1.089 RESID 56 (E): CA 57.709 57.709 56.730 0.979 RESID 56 (E): CB 29.609 29.609 29.615 -0.006 RESID 56 (E): H 8.849 8.849 8.647 0.202 RESID 57 (K): N 119.271 119.271 119.430 -0.159 RESID 57 (K): HA 4.279 4.279 4.661 -0.382 RESID 57 (K): C 175.724 175.724 175.930 -0.206 RESID 57 (K): CA 55.936 55.936 54.456 1.480 RESID 57 (K): CB 33.696 33.696 33.786 -0.090 RESID 57 (K): H 8.131 8.131 7.661 0.470 RESID 58 (M): N 123.812 123.812 117.128 6.684 RESID 58 (M): HA 4.300 4.300 4.863 -0.563 RESID 58 (M): C 173.986 173.986 175.007 -1.021 RESID 58 (M): CA 55.182 55.182 54.700 0.482 RESID 58 (M): CB 35.153 35.153 34.910 0.243 RESID 58 (M): H 8.852 8.852 8.633 0.219 RESID 59 (M): N 120.577 120.577 121.805 -1.228 RESID 59 (M): HA 5.867 5.867 5.152 0.715 RESID 59 (M): C 174.295 174.295 173.425 0.870 RESID 59 (M): CA 54.993 54.993 55.710 -0.717 RESID 59 (M): CB 39.392 39.392 37.837 1.554 RESID 59 (M): H 8.398 8.398 8.339 0.059 RESID 60 (L): N 118.074 118.074 122.184 -4.110 RESID 60 (L): HA 5.605 5.605 5.210 0.395 RESID 60 (L): C 175.431 175.431 175.569 -0.138 RESID 60 (L): CA 53.228 53.228 53.490 -0.262 RESID 60 (L): CB 47.564 47.564 45.802 1.762 RESID 60 (L): H 9.111 9.111 8.790 0.321 RESID 61 (R): N 121.153 121.153 121.910 -0.757 RESID 61 (R): HA 5.424 5.424 5.047 0.377 RESID 61 (R): C 173.401 173.401 174.302 -0.901 RESID 61 (R): CA 54.871 54.871 55.733 -0.862 RESID 61 (R): CB 35.008 35.008 33.514 1.494 RESID 61 (R): H 9.304 9.304 8.934 0.369 RESID 62 (L): N 126.808 126.808 129.472 -2.664 RESID 62 (L): HA 5.084 5.084 4.801 0.283 RESID 62 (L): C 175.411 175.411 175.763 -0.352 RESID 62 (L): CA 54.627 54.627 54.438 0.189 RESID 62 (L): CB 43.161 43.161 43.926 -0.765 RESID 62 (L): H 9.276 9.276 9.452 -0.176 RESID 63 (I): N 123.262 123.262 125.260 -1.998 RESID 63 (I): HA 4.629 4.629 4.260 0.369 RESID 63 (I): C 176.350 176.350 175.247 1.103 RESID 63 (I): CA 59.694 59.694 58.929 0.765 RESID 63 (I): CB 38.320 38.320 36.272 2.048 RESID 63 (I): H 8.953 8.953 9.281 -0.328 RESID 64 (G): N 115.430 115.430 115.637 -0.207 RESID 64 (G): C 172.416 172.416 173.579 -1.163 RESID 64 (G): CA 45.534 45.534 44.322 1.212 RESID 64 (G): H 9.350 9.350 8.121 1.229 RESID 65 (K): N 119.208 119.208 124.286 -5.078 RESID 65 (K): HA 4.295 4.295 4.108 0.187 RESID 65 (K): C 177.456 177.456 176.720 0.736 RESID 65 (K): CA 56.530 56.530 57.466 -0.936 RESID 65 (K): CB 34.380 34.380 32.886 1.494 RESID 65 (K): H 8.333 8.333 8.533 -0.200 RESID 66 (V): N 122.256 122.256 123.913 -1.657 RESID 66 (V): HA 4.058 4.058 4.043 0.015 RESID 66 (V): C 175.216 175.216 175.453 -0.237 RESID 66 (V): CA 62.123 62.123 61.607 0.516 RESID 66 (V): CB 33.178 33.178 33.306 -0.128 RESID 66 (V): H 8.641 8.641 8.155 0.486 RESID 67 (D): N 125.523 125.523 126.432 -0.909 RESID 67 (D): HA 4.702 4.702 4.534 0.168 RESID 67 (D): C 176.603 176.603 176.267 0.336 RESID 67 (D): CA 53.140 53.140 55.419 -2.279 RESID 67 (D): CB 40.986 40.986 39.896 1.090 RESID 67 (D): H 8.449 8.449 8.667 -0.218 RESID 68 (E): N 124.359 124.359 121.981 2.378 RESID 68 (E): HA 4.090 4.090 4.198 -0.108 RESID 68 (E): C 177.363 177.363 177.670 -0.307 RESID 68 (E): CA 57.723 57.723 57.828 -0.105 RESID 68 (E): CB 29.524 29.524 29.652 -0.128 RESID 68 (E): H 8.744 8.744 8.237 0.507 RESID 69 (S): N 115.431 115.431 114.477 0.954 RESID 69 (S): HA 4.323 4.323 4.273 0.050 RESID 69 (S): C 175.174 175.174 174.514 0.660 RESID 69 (S): CA 60.092 60.092 59.897 0.195 RESID 69 (S): CB 63.269 63.269 63.507 -0.238 RESID 69 (S): H 8.489 8.489 8.457 0.032 RESID 70 (K): N 121.620 121.620 119.748 1.872 RESID 70 (K): HA 4.402 4.402 4.478 -0.076 RESID 70 (K): C 176.113 176.113 175.170 0.943 RESID 70 (K): CA 55.327 55.327 55.699 -0.372 RESID 70 (K): CB 32.469 32.469 32.296 0.173 RESID 70 (K): H 7.674 7.674 7.515 0.159 RESID 71 (K): N 120.790 120.790 125.363 -4.573 RESID 71 (K): HA 4.401 4.401 4.225 0.176 RESID 71 (K): C 176.082 176.082 176.685 -0.603 RESID 71 (K): CA 56.618 56.618 56.732 -0.114 RESID 71 (K): CB 33.219 33.219 33.181 0.038 RESID 71 (K): H 7.706 7.706 8.399 -0.693 RESID 72 (R): N 121.972 121.972 121.847 0.125 RESID 72 (R): HA 4.585 4.585 4.382 0.203 RESID 72 (R): C 175.131 175.131 175.189 -0.058 RESID 72 (R): CA 54.971 54.971 56.229 -1.258 RESID 72 (R): CB 32.338 32.338 31.399 0.939 RESID 72 (R): H 8.414 8.414 8.166 0.248 RESID 73 (K): N 121.176 121.176 118.429 2.747 RESID 73 (K): HA 4.915 4.915 4.580 0.335 RESID 73 (K): C 176.935 176.935 174.748 2.187 RESID 73 (K): CA 55.273 55.273 55.023 0.250 RESID 73 (K): CB 34.561 34.561 34.675 -0.114 RESID 73 (K): H 8.386 8.386 8.356 0.030 RESID 74 (D): N 122.023 122.023 119.996 2.027 RESID 74 (D): HA 4.642 4.642 4.598 0.044 RESID 74 (D): C 177.387 177.387 177.735 -0.348 RESID 74 (D): CA 52.817 52.817 52.846 -0.029 RESID 74 (D): CB 40.969 40.969 42.403 -1.434 RESID 74 (D): H 8.575 8.575 8.411 0.164 RESID 75 (N): N 116.185 116.185 117.743 -1.558 RESID 75 (N): HA 4.527 4.527 4.501 0.026 RESID 75 (N): C 175.911 175.911 175.594 0.317 RESID 75 (N): CA 54.797 54.797 55.266 -0.469 RESID 75 (N): CB 38.208 38.208 38.495 -0.287 RESID 75 (N): H 8.419 8.419 8.563 -0.144 RESID 76 (E): N 118.907 118.907 117.092 1.815 RESID 76 (E): HA 4.378 4.378 4.334 0.044 RESID 76 (E): C 176.475 176.475 176.517 -0.042 RESID 76 (E): CA 56.177 56.177 56.132 0.045 RESID 76 (E): CB 30.076 30.076 29.515 0.561 RESID 76 (E): H 8.154 8.154 8.236 -0.082 RESID 77 (G): N 108.004 108.004 108.492 -0.488 RESID 77 (G): C 174.155 174.155 174.144 0.011 RESID 77 (G): CA 45.230 45.230 45.630 -0.400 RESID 77 (G): H 8.094 8.094 7.824 0.270 RESID 78 (N): N 119.879 119.879 116.520 3.359 RESID 78 (N): HA 4.723 4.723 4.521 0.202 RESID 78 (N): C 174.939 174.939 175.270 -0.331 RESID 78 (N): CA 52.930 52.930 53.705 -0.775 RESID 78 (N): CB 39.047 39.047 38.911 0.136 RESID 78 (N): H 8.560 8.560 8.357 0.203 RESID 79 (E): N 121.609 121.609 115.297 6.312 RESID 79 (E): HA 4.475 4.475 4.207 0.268 RESID 79 (E): C 176.208 176.208 174.468 1.740 RESID 79 (E): CA 56.618 56.618 56.597 0.021 RESID 79 (E): CB 30.573 30.573 29.858 0.716 RESID 79 (E): H 8.679 8.679 7.975 0.704 RESID 80 (V): N 123.870 123.870 122.716 1.154 RESID 80 (V): HA 4.252 4.252 4.411 -0.159 RESID 80 (V): C 175.435 175.435 174.439 0.996 RESID 80 (V): CA 61.361 61.361 60.656 0.705 RESID 80 (V): CB 33.633 33.633 34.398 -0.765 RESID 80 (V): H 8.580 8.580 9.047 -0.467 RESID 81 (V): N 126.420 126.420 125.324 1.096 RESID 81 (V): HA 4.418 4.418 4.372 0.046 RESID 81 (V): CA 59.626 59.626 59.305 0.321 RESID 81 (V): CB 33.062 33.062 32.090 0.972 RESID 81 (V): H 8.402 8.402 8.326 0.076 RESID 82 (P): HA 4.417 4.417 4.383 0.034 RESID 82 (P): C 175.972 175.972 175.718 0.254 RESID 82 (P): CA 62.565 62.565 62.917 -0.352 RESID 82 (P): CB 32.251 32.251 32.420 -0.169 RESID 83 (K): N 121.636 121.636 121.962 -0.326 RESID 83 (K): HA 4.536 4.536 4.431 0.105 RESID 83 (K): CA 53.798 53.798 54.135 -0.337 RESID 83 (K): CB 32.409 32.409 32.793 -0.384 RESID 83 (K): H 8.294 8.294 8.312 -0.018 RESID 84 (P): HA 4.284 4.284 4.352 -0.068 RESID 84 (P): C 176.764 176.764 175.891 0.873 RESID 84 (P): CA 62.493 62.493 63.017 -0.524 RESID 84 (P): CB 32.655 32.655 32.247 0.408 RESID 85 (Q): N 121.416 121.416 122.702 -1.286 RESID 85 (Q): HA 4.132 4.132 4.265 -0.133 RESID 85 (Q): C 174.852 174.852 175.452 -0.600 RESID 85 (Q): CA 56.060 56.060 55.952 0.109 RESID 85 (Q): CB 29.855 29.855 28.439 1.416 RESID 85 (Q): H 8.452 8.452 8.593 -0.141 RESID 86 (R): N 120.936 120.936 123.657 -2.721 RESID 86 (R): HA 5.172 5.172 4.732 0.440 RESID 86 (R): C 174.992 174.992 175.472 -0.480 RESID 86 (R): CA 54.402 54.402 54.396 0.006 RESID 86 (R): CB 33.429 33.429 33.405 0.024 RESID 86 (R): H 8.250 8.250 8.340 -0.090 RESID 87 (H): N 120.565 120.565 119.696 0.869 RESID 87 (H): HA 4.709 4.709 4.843 -0.134 RESID 87 (H): C 173.682 173.682 173.351 0.331 RESID 87 (H): CA 54.309 54.309 54.695 -0.386 RESID 87 (H): CB 33.219 33.219 31.287 1.932 RESID 87 (H): H 8.640 8.640 8.908 -0.268 RESID 88 (M): N 126.604 126.604 124.087 2.517 RESID 88 (M): HA 5.314 5.314 5.013 0.301 RESID 88 (M): C 173.456 173.456 173.870 -0.414 RESID 88 (M): CA 54.846 54.846 54.542 0.304 RESID 88 (M): CB 35.530 35.530 34.641 0.889 RESID 88 (M): H 8.732 8.732 8.712 0.020 RESID 89 (F): N 122.330 122.330 124.932 -2.602 RESID 89 (F): HA 5.204 5.204 5.106 0.098 RESID 89 (F): C 174.358 174.358 175.231 -0.873 RESID 89 (F): CA 56.393 56.393 56.093 0.301 RESID 89 (F): CB 44.121 44.121 42.040 2.081 RESID 89 (F): H 9.010 9.010 8.854 0.156 RESID 90 (S): N 116.015 116.015 117.088 -1.073 RESID 90 (S): HA 5.688 5.688 4.957 0.731 RESID 90 (S): C 173.008 173.008 173.583 -0.575 RESID 90 (S): CA 56.662 56.662 58.061 -1.399 RESID 90 (S): CB 64.633 64.633 63.669 0.964 RESID 90 (S): H 8.668 8.668 9.216 -0.548 RESID 91 (F): N 120.694 120.694 123.110 -2.416 RESID 91 (F): HA 4.891 4.891 4.765 0.126 RESID 91 (F): C 174.404 174.404 175.886 -1.482 RESID 91 (F): CA 57.407 57.407 57.635 -0.228 RESID 91 (F): CB 43.362 43.362 41.549 1.813 RESID 91 (F): H 9.034 9.034 8.750 0.284 RESID 92 (N): N 115.828 115.828 115.893 -0.065 RESID 92 (N): HA 5.091 5.091 4.914 0.177 RESID 92 (N): C 174.806 174.806 174.309 0.497 RESID 92 (N): CA 52.209 52.209 53.169 -0.960 RESID 92 (N): CB 39.968 39.968 40.649 -0.681 RESID 92 (N): H 9.124 9.124 9.047 0.077 RESID 93 (N): N 118.291 118.291 118.784 -0.493 RESID 93 (N): HA 4.896 4.896 4.924 -0.028 RESID 93 (N): C 174.500 174.500 175.045 -0.545 RESID 93 (N): CA 52.983 52.983 52.015 0.968 RESID 93 (N): CB 41.935 41.935 40.250 1.685 RESID 93 (N): H 7.272 7.272 7.915 -0.643 RESID 94 (R): N 128.964 128.964 126.936 2.028 RESID 94 (R): HA 3.862 3.862 4.094 -0.232 RESID 94 (R): C 176.714 176.714 177.842 -1.128 RESID 94 (R): CA 59.161 59.161 58.472 0.689 RESID 94 (R): CB 30.096 30.096 29.985 0.111 RESID 94 (R): H 9.319 9.319 9.027 0.292 RESID 95 (T): N 115.620 115.620 116.188 -0.568 RESID 95 (T): HA 4.022 4.022 4.131 -0.109 RESID 95 (T): C 176.610 176.610 176.225 0.385 RESID 95 (T): CA 66.333 66.333 67.163 -0.830 RESID 95 (T): CB 68.284 68.284 68.538 -0.254 RESID 95 (T): H 7.997 7.997 8.676 -0.679 RESID 96 (V): N 121.797 121.797 121.987 -0.190 RESID 96 (V): HA 3.769 3.769 3.838 -0.069 RESID 96 (V): C 177.458 177.458 177.609 -0.151 RESID 96 (V): CA 66.023 66.023 67.298 -1.275 RESID 96 (V): CB 32.228 32.228 31.730 0.499 RESID 96 (V): H 7.590 7.590 7.547 0.043 RESID 97 (M): N 117.351 117.351 117.447 -0.096 RESID 97 (M): HA 2.326 2.326 3.701 -1.375 RESID 97 (M): C 177.129 177.129 177.490 -0.361 RESID 97 (M): CA 59.601 59.601 58.922 0.679 RESID 97 (M): CB 32.599 32.599 31.360 1.239 RESID 97 (M): H 7.324 7.324 8.573 -1.249 RESID 98 (D): N 118.005 118.005 120.409 -2.404 RESID 98 (D): HA 4.307 4.307 4.274 0.033 RESID 98 (D): C 178.760 178.760 178.029 0.731 RESID 98 (D): CA 57.695 57.695 57.719 -0.024 RESID 98 (D): CB 39.793 39.793 41.320 -1.527 RESID 98 (D): H 8.703 8.703 7.875 0.828 RESID 99 (N): N 120.289 120.289 118.507 1.782 RESID 99 (N): HA 4.475 4.475 4.592 -0.117 RESID 99 (N): C 178.049 178.049 177.699 0.350 RESID 99 (N): CA 56.120 56.120 55.505 0.615 RESID 99 (N): CB 38.484 38.484 38.077 0.407 RESID 99 (N): H 8.102 8.102 8.065 0.037 RESID 100 (I): N 121.008 121.008 122.516 -1.508 RESID 100 (I): HA 3.632 3.632 4.117 -0.485 RESID 100 (I): C 177.363 177.363 178.009 -0.646 RESID 100 (I): CA 62.735 62.735 64.090 -1.355 RESID 100 (I): CB 35.716 35.716 36.977 -1.261 RESID 100 (I): H 8.029 8.029 8.787 -0.758 RESID 101 (K): N 120.688 120.688 121.016 -0.328 RESID 101 (K): HA 3.660 3.660 3.862 -0.202 RESID 101 (K): C 177.135 177.135 178.822 -1.687 RESID 101 (K): CA 60.407 60.407 59.962 0.446 RESID 101 (K): CB 32.896 32.896 32.492 0.404 RESID 101 (K): H 8.905 8.905 8.028 0.877 RESID 102 (M): N 116.315 116.315 114.657 1.658 RESID 102 (M): HA 4.217 4.217 4.393 -0.176 RESID 102 (M): C 178.914 178.914 178.302 0.612 RESID 102 (M): CA 58.524 58.524 58.208 0.316 RESID 102 (M): CB 32.514 32.514 31.657 0.858 RESID 102 (M): H 8.051 8.051 8.101 -0.050 RESID 103 (T): N 118.115 118.115 118.067 0.048 RESID 103 (T): HA 4.072 4.072 3.829 0.243 RESID 103 (T): C 176.381 176.381 176.396 -0.015 RESID 103 (T): CA 66.307 66.307 66.720 -0.413 RESID 103 (T): CB 67.872 67.872 68.515 -0.643 RESID 103 (T): H 7.707 7.707 7.068 0.639 RESID 104 (L): N 119.344 119.344 121.712 -2.368 RESID 104 (L): HA 3.867 3.867 3.890 -0.023 RESID 104 (L): C 178.001 178.001 178.780 -0.779 RESID 104 (L): CA 58.007 58.007 58.665 -0.658 RESID 104 (L): CB 42.747 42.747 41.571 1.176 RESID 104 (L): H 8.535 8.535 7.869 0.666 RESID 105 (Q): N 118.941 118.941 117.211 1.730 RESID 105 (Q): HA 3.921 3.921 3.877 0.044 RESID 105 (Q): C 178.769 178.769 178.748 0.021 RESID 105 (Q): CA 59.332 59.332 59.175 0.157 RESID 105 (Q): CB 28.215 28.215 28.067 0.148 RESID 105 (Q): H 8.671 8.671 8.309 0.362 RESID 106 (Q): N 118.101 118.101 119.038 -0.937 RESID 106 (Q): HA 4.001 4.001 4.050 -0.049 RESID 106 (Q): C 178.531 178.531 178.649 -0.118 RESID 106 (Q): CA 58.720 58.720 58.883 -0.162 RESID 106 (Q): CB 28.497 28.497 28.408 0.089 RESID 106 (Q): H 7.584 7.584 7.709 -0.125 RESID 107 (I): N 120.124 120.124 119.976 0.148 RESID 107 (I): HA 3.468 3.468 3.702 -0.234 RESID 107 (I): C 177.495 177.495 178.479 -0.984 RESID 107 (I): CA 65.381 65.381 65.143 0.238 RESID 107 (I): CB 39.171 39.171 37.845 1.326 RESID 107 (I): H 7.810 7.810 7.559 0.251 RESID 108 (I): N 117.537 117.537 120.928 -3.391 RESID 108 (I): HA 3.779 3.779 3.738 0.041 RESID 108 (I): C 179.098 179.098 178.560 0.538 RESID 108 (I): CA 65.498 65.498 65.779 -0.281 RESID 108 (I): CB 38.179 38.179 37.400 0.779 RESID 108 (I): H 8.760 8.760 8.402 0.358 RESID 109 (S): N 114.087 114.087 115.742 -1.655 RESID 109 (S): HA 4.195 4.195 4.060 0.135 RESID 109 (S): C 176.243 176.243 176.632 -0.389 RESID 109 (S): CA 61.703 61.703 61.641 0.062 RESID 109 (S): CB 62.813 62.813 62.849 -0.036 RESID 109 (S): H 7.846 7.846 8.530 -0.684 RESID 110 (R): N 121.134 121.134 121.371 -0.237 RESID 110 (R): HA 4.134 4.134 4.031 0.103 RESID 110 (R): C 178.622 178.622 178.041 0.581 RESID 110 (R): CA 58.494 58.494 59.130 -0.637 RESID 110 (R): CB 29.869 29.869 30.250 -0.381 RESID 110 (R): H 7.529 7.529 7.759 -0.230 RESID 111 (Y): N 117.237 117.237 116.838 0.399 RESID 111 (Y): HA 4.750 4.750 4.437 0.313 RESID 111 (Y): C 177.148 177.148 177.816 -0.668 RESID 111 (Y): CA 57.885 57.885 60.624 -2.739 RESID 111 (Y): CB 37.510 37.510 38.592 -1.082 RESID 111 (Y): H 7.495 7.495 7.901 -0.406 RESID 112 (K): N 120.835 120.835 119.461 1.374 RESID 112 (K): HA 4.324 4.324 4.168 0.156 RESID 112 (K): C 177.413 177.413 178.574 -1.161 RESID 112 (K): CA 57.658 57.658 59.388 -1.730 RESID 112 (K): CB 32.803 32.803 32.226 0.577 RESID 112 (K): H 7.779 7.779 8.340 -0.561 RESID 113 (D): N 120.460 120.460 119.552 0.908 RESID 113 (D): HA 4.628 4.628 4.473 0.155 RESID 113 (D): C 176.557 176.557 176.543 0.014 RESID 113 (D): CA 54.538 54.538 56.117 -1.579 RESID 113 (D): CB 41.120 41.120 40.910 0.210 RESID 113 (D): H 8.220 8.220 8.042 0.178 RESID 114 (A): N 123.641 123.641 119.546 4.095 RESID 114 (A): HA 4.340 4.340 4.567 -0.227 RESID 114 (A): C 177.969 177.969 176.244 1.725 RESID 114 (A): CA 52.968 52.968 51.642 1.326 RESID 114 (A): CB 19.190 19.190 19.592 -0.402 RESID 114 (A): H 8.021 8.021 7.315 0.706 N HA C CA CB H RESID 3 (H): ----- 0.086 -0.196 -0.476 1.446 ----- RESID 4 (S): 0.900 0.220 0.441 -0.284 -0.595 0.321 RESID 5 (G): 0.556 ----- -1.215 -0.165 ----- -0.379 RESID 6 (A): 1.808 0.536 1.088 0.499 -0.476 0.163 RESID 7 (A): -3.903 -0.034 0.909 1.439 1.986 0.385 RESID 8 (I): 5.023 -0.068 0.849 -0.449 -0.708 0.352 RESID 9 (F): 0.111 -0.341 -0.695 0.697 -0.333 -0.686 RESID 10 (E): -1.782 -0.499 -0.083 -0.013 -0.254 0.062 RESID 11 (K): -4.665 -0.529 -0.372 1.256 -0.906 -0.477 RESID 12 (V): 0.965 0.091 0.334 1.286 0.573 0.648 RESID 13 (S): -1.978 -0.017 0.806 1.333 0.226 0.065 RESID 14 (G): 1.347 ----- 0.359 1.850 ----- -0.921 RESID 15 (I): 4.097 0.379 1.297 0.307 -0.069 0.426 RESID 16 (I): 4.053 0.350 -0.608 0.282 -0.105 0.620 RESID 17 (A): -3.319 -0.032 -0.340 1.114 0.613 0.273 RESID 18 (I): -3.617 0.199 -1.250 -0.513 0.864 0.339 RESID 19 (N): 1.092 0.007 0.561 -0.433 -2.161 0.180 RESID 20 (E): -3.605 0.107 1.357 -0.397 1.111 0.192 RESID 21 (D): -1.233 -0.012 -0.176 1.652 -1.277 0.293 RESID 22 (V): -7.407 0.048 -2.431 -1.489 0.473 -0.759 RESID 23 (S): -3.261 0.207 ----- -4.023 2.519 -0.351 RESID 24 (P): ----- 0.428 -1.729 -0.579 2.957 ----- RESID 25 (A): -6.828 0.456 -1.017 -0.962 0.980 -0.246 RESID 26 (E): -6.556 -0.496 -0.761 -0.238 0.336 -0.314 RESID 27 (L): -1.202 -0.091 -0.522 0.396 0.679 -0.227 RESID 28 (T): -0.698 0.383 -0.631 -1.387 1.777 0.498 RESID 29 (W): -2.690 0.329 -0.785 -0.458 1.207 -0.097 RESID 30 (R): -4.617 0.046 -0.724 -0.220 0.882 -1.235 RESID 31 (S): -5.465 0.711 0.829 -0.934 0.817 -0.534 RESID 32 (T): 1.196 -0.047 0.088 -0.331 -0.032 0.254 RESID 33 (D): -0.434 0.110 -0.379 -0.823 0.076 -0.113 RESID 34 (G): 0.877 ----- -0.640 -0.264 ----- -0.048 RESID 35 (D): -3.873 -0.104 -1.264 -0.298 -0.777 0.220 RESID 36 (K): 0.800 0.272 -0.459 -0.966 1.901 -0.253 RESID 37 (V): -0.425 0.102 -0.027 -1.257 1.161 0.056 RESID 38 (H): -2.324 0.081 -0.745 1.365 1.483 0.001 RESID 39 (T): 1.516 0.023 -0.130 -0.115 0.626 0.021 RESID 40 (V): 0.675 -0.336 0.225 -0.143 -0.406 0.182 RESID 41 (V): 1.127 -0.281 2.310 1.616 -0.345 0.098 RESID 42 (L): 0.704 -0.086 -1.690 0.172 -0.093 0.334 RESID 43 (S): -0.663 -0.094 -0.022 -0.796 -2.084 -1.251 RESID 44 (T): -2.129 0.282 -1.012 -1.361 0.665 0.205 RESID 45 (I): -1.323 -0.060 -2.578 -2.632 -0.911 -0.309 RESID 46 (D): -2.909 0.160 -0.450 -1.534 1.962 0.165 RESID 47 (K): -3.452 0.063 -1.396 0.773 0.587 -0.121 RESID 48 (L): 0.233 -0.091 -0.961 0.207 0.100 0.468 RESID 49 (Q): -1.358 0.580 0.262 -0.102 1.059 0.163 RESID 50 (A): -0.321 0.311 0.803 -0.759 2.455 0.968 RESID 51 (T): -3.356 0.252 ----- -2.183 -0.460 -0.203 RESID 52 (P): ----- 0.054 0.695 -0.151 0.007 ----- RESID 53 (A): 2.825 -0.033 -1.035 0.261 -0.618 0.483 RESID 54 (S): -4.015 -0.025 0.050 -1.175 -0.346 -0.540 RESID 55 (S): 1.080 0.074 0.258 -0.411 -0.250 -0.018 RESID 56 (E): 1.238 -0.214 1.089 0.979 -0.006 0.202 RESID 57 (K): -0.159 -0.382 -0.206 1.480 -0.090 0.470 RESID 58 (M): 6.684 -0.563 -1.021 0.482 0.243 0.219 RESID 59 (M): -1.228 0.715 0.870 -0.717 1.554 0.059 RESID 60 (L): -4.110 0.395 -0.138 -0.262 1.762 0.321 RESID 61 (R): -0.757 0.377 -0.901 -0.862 1.494 0.369 RESID 62 (L): -2.664 0.283 -0.352 0.189 -0.765 -0.176 RESID 63 (I): -1.998 0.369 1.103 0.765 2.048 -0.328 RESID 64 (G): -0.207 ----- -1.163 1.212 ----- 1.229 RESID 65 (K): -5.078 0.187 0.736 -0.936 1.494 -0.200 RESID 66 (V): -1.657 0.015 -0.237 0.516 -0.128 0.486 RESID 67 (D): -0.909 0.168 0.336 -2.279 1.090 -0.218 RESID 68 (E): 2.378 -0.108 -0.307 -0.105 -0.128 0.507 RESID 69 (S): 0.954 0.050 0.660 0.195 -0.238 0.032 RESID 70 (K): 1.872 -0.076 0.943 -0.372 0.173 0.159 RESID 71 (K): -4.573 0.176 -0.603 -0.114 0.038 -0.693 RESID 72 (R): 0.125 0.203 -0.058 -1.258 0.939 0.248 RESID 73 (K): 2.747 0.335 2.187 0.250 -0.114 0.030 RESID 74 (D): 2.027 0.044 -0.348 -0.029 -1.434 0.164 RESID 75 (N): -1.558 0.026 0.317 -0.469 -0.287 -0.144 RESID 76 (E): 1.815 0.044 -0.042 0.045 0.561 -0.082 RESID 77 (G): -0.488 ----- 0.011 -0.400 ----- 0.270 RESID 78 (N): 3.359 0.202 -0.331 -0.775 0.136 0.203 RESID 79 (E): 6.312 0.268 1.740 0.021 0.716 0.704 RESID 80 (V): 1.154 -0.159 0.996 0.705 -0.765 -0.467 RESID 81 (V): 1.096 0.046 ----- 0.321 0.972 0.076 RESID 82 (P): ----- 0.034 0.254 -0.352 -0.169 ----- RESID 83 (K): -0.326 0.105 ----- -0.337 -0.384 -0.018 RESID 84 (P): ----- -0.068 0.873 -0.524 0.408 ----- RESID 85 (Q): -1.286 -0.133 -0.600 0.109 1.416 -0.141 RESID 86 (R): -2.721 0.440 -0.480 0.006 0.024 -0.090 RESID 87 (H): 0.869 -0.134 0.331 -0.386 1.932 -0.268 RESID 88 (M): 2.517 0.301 -0.414 0.304 0.889 0.020 RESID 89 (F): -2.602 0.098 -0.873 0.301 2.081 0.156 RESID 90 (S): -1.073 0.731 -0.575 -1.399 0.964 -0.548 RESID 91 (F): -2.416 0.126 -1.482 -0.228 1.813 0.284 RESID 92 (N): -0.065 0.177 0.497 -0.960 -0.681 0.077 RESID 93 (N): -0.493 -0.028 -0.545 0.968 1.685 -0.643 RESID 94 (R): 2.028 -0.232 -1.128 0.689 0.111 0.292 RESID 95 (T): -0.568 -0.109 0.385 -0.830 -0.254 -0.679 RESID 96 (V): -0.190 -0.069 -0.151 -1.275 0.499 0.043 RESID 97 (M): -0.096 -1.375 -0.361 0.679 1.239 -1.249 RESID 98 (D): -2.404 0.033 0.731 -0.024 -1.527 0.828 RESID 99 (N): 1.782 -0.117 0.350 0.615 0.407 0.037 RESID 100 (I): -1.508 -0.485 -0.646 -1.355 -1.261 -0.758 RESID 101 (K): -0.328 -0.202 -1.687 0.446 0.404 0.877 RESID 102 (M): 1.658 -0.176 0.612 0.316 0.858 -0.050 RESID 103 (T): 0.048 0.243 -0.015 -0.413 -0.643 0.639 RESID 104 (L): -2.368 -0.023 -0.779 -0.658 1.176 0.666 RESID 105 (Q): 1.730 0.044 0.021 0.157 0.148 0.362 RESID 106 (Q): -0.937 -0.049 -0.118 -0.162 0.089 -0.125 RESID 107 (I): 0.148 -0.234 -0.984 0.238 1.326 0.251 RESID 108 (I): -3.391 0.041 0.538 -0.281 0.779 0.358 RESID 109 (S): -1.655 0.135 -0.389 0.062 -0.036 -0.684 RESID 110 (R): -0.237 0.103 0.581 -0.637 -0.381 -0.230 RESID 111 (Y): 0.399 0.313 -0.668 -2.739 -1.082 -0.406 RESID 112 (K): 1.374 0.156 -1.161 -1.730 0.577 -0.561 RESID 113 (D): 0.908 0.155 0.014 -1.579 0.210 0.178 RESID 114 (A): 4.095 -0.227 1.725 1.326 -0.402 0.706 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 108 Average Difference: 0.574 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 118 Average Difference: -0.059 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 108 Average Difference: 0.127 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 113 Average Difference: 0.225 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 108 Average Difference: -0.385 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 108 Average Difference: -0.014 +/- 0.460 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 115.993 -2.773 RESID 2 (S): HA 4.409 4.409 4.419 -0.010 RESID 2 (S): CA 58.565 58.565 58.671 -0.106 RESID 2 (S): CB 63.414 63.414 63.995 -0.581 RESID 2 (S): H 8.081 8.081 8.296 -0.215 RESID 3 (H): HA 4.681 4.681 4.691 -0.010 RESID 3 (H): C 173.780 173.780 173.922 -0.142 RESID 3 (H): CA 56.289 56.289 56.429 -0.140 RESID 3 (H): CB 31.190 31.190 29.705 1.485 RESID 4 (S): N 113.484 113.484 112.475 1.009 RESID 4 (S): HA 5.505 5.505 5.153 0.352 RESID 4 (S): C 173.501 173.501 172.818 0.683 RESID 4 (S): CA 56.954 56.954 57.909 -0.955 RESID 4 (S): CB 65.891 65.891 66.710 -0.819 RESID 4 (S): H 7.847 7.847 7.541 0.306 RESID 5 (G): N 106.967 106.967 106.589 0.378 RESID 5 (G): C 170.858 170.858 172.056 -1.198 RESID 5 (G): CA 45.450 45.450 45.705 -0.255 RESID 5 (G): H 8.372 8.372 8.713 -0.341 RESID 6 (A): N 125.195 125.195 124.791 0.404 RESID 6 (A): HA 4.959 4.959 4.553 0.406 RESID 6 (A): C 176.769 176.769 176.143 0.626 RESID 6 (A): CA 52.665 52.665 52.569 0.096 RESID 6 (A): CB 19.395 19.395 19.438 -0.043 RESID 6 (A): H 8.655 8.655 8.633 0.022 RESID 7 (A): N 119.996 119.996 126.035 -6.039 RESID 7 (A): HA 4.657 4.657 4.842 -0.185 RESID 7 (A): C 176.641 176.641 176.040 0.601 RESID 7 (A): CA 51.664 51.664 49.728 1.936 RESID 7 (A): CB 24.062 24.062 22.183 1.879 RESID 7 (A): H 8.394 8.394 7.992 0.402 RESID 8 (I): N 125.532 125.532 121.042 4.490 RESID 8 (I): HA 4.983 4.983 4.998 -0.015 RESID 8 (I): C 175.220 175.220 174.537 0.683 RESID 8 (I): CA 59.884 59.884 60.656 -0.772 RESID 8 (I): CB 39.627 39.627 39.238 0.389 RESID 8 (I): H 9.386 9.386 8.950 0.436 RESID 9 (F): N 128.767 128.767 128.779 -0.012 RESID 9 (F): HA 4.300 4.300 4.993 -0.693 RESID 9 (F): C 173.883 173.883 174.702 -0.819 RESID 9 (F): CA 56.269 56.269 55.439 0.830 RESID 9 (F): CB 39.568 39.568 40.842 -1.274 RESID 9 (F): H 8.459 8.459 8.998 -0.539 RESID 10 (E): N 126.457 126.457 127.385 -0.928 RESID 10 (E): HA 3.189 3.189 3.598 -0.409 RESID 10 (E): C 175.160 175.160 175.326 -0.166 RESID 10 (E): CA 56.736 56.736 56.759 -0.023 RESID 10 (E): CB 26.787 26.787 27.184 -0.397 RESID 10 (E): H 8.781 8.781 8.782 -0.001 RESID 11 (K): N 105.522 105.522 111.929 -6.407 RESID 11 (K): HA 3.392 3.392 3.943 -0.551 RESID 11 (K): C 175.487 175.487 175.433 0.054 RESID 11 (K): CA 58.485 58.485 57.179 1.306 RESID 11 (K): CB 30.123 30.123 31.488 -1.365 RESID 11 (K): H 7.943 7.943 8.341 -0.398 RESID 12 (V): N 123.689 123.689 121.456 2.233 RESID 12 (V): HA 4.410 4.410 4.343 0.067 RESID 12 (V): C 175.056 175.056 174.706 0.350 RESID 12 (V): CA 61.731 61.731 60.189 1.542 RESID 12 (V): CB 34.285 34.285 33.391 0.895 RESID 12 (V): H 7.928 7.928 7.232 0.696 RESID 13 (S): N 121.836 121.836 123.486 -1.650 RESID 13 (S): HA 4.622 4.622 4.609 0.013 RESID 13 (S): C 175.300 175.300 174.488 0.812 RESID 13 (S): CA 59.802 59.802 58.763 1.039 RESID 13 (S): CB 63.802 63.802 63.586 0.216 RESID 13 (S): H 8.876 8.876 8.900 -0.024 RESID 14 (G): N 113.163 113.163 115.010 -1.847 RESID 14 (G): C 172.710 172.710 172.375 0.335 RESID 14 (G): CA 46.539 46.539 44.582 1.957 RESID 14 (G): H 8.293 8.293 9.204 -0.911 RESID 15 (I): N 123.187 123.187 119.389 3.798 RESID 15 (I): HA 4.816 4.816 4.445 0.371 RESID 15 (I): C 175.337 175.337 174.204 1.133 RESID 15 (I): CA 59.289 59.289 58.865 0.424 RESID 15 (I): CB 41.576 41.576 41.464 0.112 RESID 15 (I): H 8.312 8.312 7.945 0.367 RESID 16 (I): N 127.686 127.686 123.760 3.926 RESID 16 (I): HA 4.984 4.984 4.736 0.248 RESID 16 (I): C 173.174 173.174 173.913 -0.739 RESID 16 (I): CA 59.710 59.710 59.469 0.241 RESID 16 (I): CB 41.731 41.731 42.094 -0.363 RESID 16 (I): H 9.437 9.437 8.587 0.850 RESID 17 (A): N 127.685 127.685 130.926 -3.241 RESID 17 (A): HA 5.085 5.085 5.070 0.015 RESID 17 (A): C 176.150 176.150 176.450 -0.300 RESID 17 (A): CA 51.438 51.438 50.446 0.992 RESID 17 (A): CB 22.193 22.193 21.560 0.633 RESID 17 (A): H 8.967 8.967 8.649 0.318 RESID 18 (I): N 122.208 122.208 125.962 -3.754 RESID 18 (I): HA 4.605 4.605 4.310 0.295 RESID 18 (I): C 174.221 174.221 175.329 -1.108 RESID 18 (I): CA 60.623 60.623 61.172 -0.549 RESID 18 (I): CB 39.112 39.112 37.968 1.143 RESID 18 (I): H 8.671 8.671 8.318 0.353 RESID 19 (N): N 127.465 127.465 126.881 0.584 RESID 19 (N): HA 5.056 5.056 4.963 0.093 RESID 19 (N): C 174.699 174.699 174.202 0.497 RESID 19 (N): CA 51.628 51.628 52.081 -0.453 RESID 19 (N): CB 39.483 39.483 41.321 -1.838 RESID 19 (N): H 9.368 9.368 9.104 0.264 RESID 20 (E): N 121.531 121.531 125.601 -4.070 RESID 20 (E): HA 4.679 4.679 4.540 0.139 RESID 20 (E): C 176.086 176.086 174.700 1.386 RESID 20 (E): CA 55.821 55.821 56.252 -0.431 RESID 20 (E): CB 30.862 30.862 29.872 0.990 RESID 20 (E): H 9.037 9.037 8.832 0.205 RESID 21 (D): N 121.027 121.027 122.288 -1.261 RESID 21 (D): HA 4.617 4.617 4.661 -0.044 RESID 21 (D): C 175.619 175.619 175.716 -0.097 RESID 21 (D): CA 55.514 55.514 53.869 1.645 RESID 21 (D): CB 40.466 40.466 41.953 -1.487 RESID 21 (D): H 8.718 8.718 8.420 0.298 RESID 22 (V): N 112.994 112.994 120.420 -7.426 RESID 22 (V): HA 4.314 4.314 4.298 0.016 RESID 22 (V): C 173.348 173.348 175.291 -1.943 RESID 22 (V): CA 59.105 59.105 61.189 -2.084 RESID 22 (V): CB 33.997 33.997 33.208 0.789 RESID 22 (V): H 6.836 6.836 7.468 -0.632 RESID 23 (S): N 114.901 114.901 118.514 -3.613 RESID 23 (S): HA 4.727 4.727 4.542 0.185 RESID 23 (S): CA 53.980 53.980 57.333 -3.353 RESID 23 (S): CB 64.760 64.760 62.373 2.387 RESID 23 (S): H 8.037 8.037 8.353 -0.316 RESID 24 (P): HA 4.759 4.759 4.297 0.462 RESID 24 (P): C 174.725 174.725 176.745 -2.020 RESID 24 (P): CA 62.802 62.802 63.421 -0.619 RESID 24 (P): CB 34.717 34.717 31.667 3.050 RESID 25 (A): N 120.409 120.409 127.077 -6.668 RESID 25 (A): HA 4.505 4.505 4.005 0.500 RESID 25 (A): C 175.721 175.721 176.813 -1.092 RESID 25 (A): CA 52.529 52.529 53.428 -0.900 RESID 25 (A): CB 20.511 20.511 19.461 1.050 RESID 25 (A): H 7.976 7.976 8.431 -0.455 RESID 26 (E): N 115.349 115.349 122.210 -6.861 RESID 26 (E): HA 5.044 5.044 5.562 -0.518 RESID 26 (E): C 174.523 174.523 175.295 -0.772 RESID 26 (E): CA 54.015 54.015 54.199 -0.184 RESID 26 (E): CB 34.441 34.441 34.117 0.324 RESID 26 (E): H 7.847 7.847 8.141 -0.294 RESID 27 (L): N 124.629 124.629 126.189 -1.560 RESID 27 (L): HA 5.043 5.043 5.045 -0.002 RESID 27 (L): C 174.666 174.666 175.226 -0.560 RESID 27 (L): CA 53.724 53.724 53.174 0.550 RESID 27 (L): CB 45.693 45.693 44.883 0.810 RESID 27 (L): H 8.892 8.892 9.048 -0.156 RESID 28 (T): N 121.622 121.622 122.479 -0.857 RESID 28 (T): HA 5.195 5.195 4.582 0.613 RESID 28 (T): C 172.580 172.580 173.023 -0.443 RESID 28 (T): CA 61.093 61.093 61.922 -0.829 RESID 28 (T): CB 71.437 71.437 69.749 1.688 RESID 28 (T): H 9.287 9.287 8.784 0.503 RESID 29 (W): N 128.858 128.858 131.477 -2.619 RESID 29 (W): HA 5.444 5.444 5.089 0.355 RESID 29 (W): C 173.841 173.841 174.467 -0.626 RESID 29 (W): CA 55.788 55.788 56.152 -0.364 RESID 29 (W): CB 32.170 32.170 30.643 1.527 RESID 29 (W): H 9.417 9.417 9.342 0.075 RESID 30 (R): N 126.363 126.363 130.919 -4.556 RESID 30 (R): HA 4.821 4.821 4.874 -0.053 RESID 30 (R): C 174.691 174.691 175.263 -0.572 RESID 30 (R): CA 53.280 53.280 53.247 0.033 RESID 30 (R): CB 33.787 33.787 32.713 1.074 RESID 30 (R): H 7.606 7.606 8.862 -1.256 RESID 31 (S): N 118.374 118.374 123.280 -4.906 RESID 31 (S): HA 4.474 4.474 3.796 0.678 RESID 31 (S): C 176.390 176.390 175.713 0.677 RESID 31 (S): CA 57.733 57.733 57.974 -0.241 RESID 31 (S): CB 64.241 64.241 63.431 0.810 RESID 31 (S): H 8.092 8.092 8.733 -0.641 RESID 32 (T): N 119.285 119.285 118.566 0.719 RESID 32 (T): HA 3.847 3.847 3.864 -0.017 RESID 32 (T): C 175.560 175.560 175.425 0.135 RESID 32 (T): CA 66.124 66.124 66.272 -0.148 RESID 32 (T): CB 68.466 68.466 68.751 -0.285 RESID 32 (T): H 8.543 8.543 8.284 0.259 RESID 33 (D): N 117.266 117.266 119.019 -1.753 RESID 33 (D): HA 4.620 4.620 4.545 0.075 RESID 33 (D): C 177.018 177.018 176.916 0.102 RESID 33 (D): CA 54.339 54.339 53.504 0.835 RESID 33 (D): CB 41.039 41.039 41.098 -0.059 RESID 33 (D): H 8.225 8.225 7.985 0.240 RESID 34 (G): N 109.131 109.131 107.581 1.550 RESID 34 (G): C 173.706 173.706 174.712 -1.006 RESID 34 (G): CA 45.385 45.385 45.357 0.028 RESID 34 (G): H 7.927 7.927 8.019 -0.092 RESID 35 (D): N 117.993 117.993 120.952 -2.959 RESID 35 (D): HA 4.510 4.510 4.615 -0.105 RESID 35 (D): C 175.306 175.306 176.259 -0.953 RESID 35 (D): CA 54.864 54.864 55.856 -0.993 RESID 35 (D): CB 41.079 41.079 42.084 -1.004 RESID 35 (D): H 8.254 8.254 8.232 0.022 RESID 36 (K): N 120.358 120.358 116.282 4.076 RESID 36 (K): HA 4.834 4.834 4.709 0.125 RESID 36 (K): C 174.470 174.470 174.190 0.280 RESID 36 (K): CA 55.514 55.514 55.311 0.203 RESID 36 (K): CB 35.770 35.770 36.336 -0.566 RESID 36 (K): H 7.762 7.762 8.224 -0.462 RESID 37 (V): N 121.764 121.764 120.431 1.333 RESID 37 (V): HA 5.266 5.266 5.256 0.010 RESID 37 (V): C 175.070 175.070 174.948 0.122 RESID 37 (V): CA 60.287 60.287 61.567 -1.280 RESID 37 (V): CB 35.927 35.927 34.911 1.016 RESID 37 (V): H 8.541 8.541 8.506 0.035 RESID 38 (H): N 126.146 126.146 127.935 -1.789 RESID 38 (H): HA 5.033 5.033 4.914 0.119 RESID 38 (H): C 173.255 173.255 173.734 -0.479 RESID 38 (H): CA 55.786 55.786 54.863 0.923 RESID 38 (H): CB 33.911 33.911 32.645 1.266 RESID 38 (H): H 9.657 9.657 9.595 0.062 RESID 39 (T): N 124.391 124.391 122.485 1.906 RESID 39 (T): HA 5.156 5.156 5.003 0.153 RESID 39 (T): C 173.060 173.060 173.578 -0.518 RESID 39 (T): CA 61.560 61.560 62.103 -0.543 RESID 39 (T): CB 70.687 70.687 69.837 0.850 RESID 39 (T): H 8.409 8.409 8.392 0.017 RESID 40 (V): N 125.985 125.985 126.475 -0.490 RESID 40 (V): HA 3.942 3.942 4.140 -0.198 RESID 40 (V): C 174.674 174.674 174.459 0.215 RESID 40 (V): CA 60.322 60.322 61.263 -0.941 RESID 40 (V): CB 34.328 34.328 34.203 0.125 RESID 40 (V): H 9.401 9.401 9.105 0.296 RESID 41 (V): N 129.778 129.778 128.538 1.240 RESID 41 (V): HA 3.976 3.976 4.262 -0.286 RESID 41 (V): C 179.340 179.340 177.068 2.272 RESID 41 (V): CA 63.698 63.698 62.003 1.695 RESID 41 (V): CB 30.943 30.943 30.527 0.416 RESID 41 (V): H 9.037 9.037 8.976 0.061 RESID 42 (L): N 130.014 130.014 130.138 -0.124 RESID 42 (L): HA 3.942 3.942 3.981 -0.039 RESID 42 (L): C 176.077 176.077 178.163 -2.086 RESID 42 (L): CA 58.613 58.613 58.244 0.369 RESID 42 (L): CB 40.702 40.702 40.474 0.228 RESID 42 (L): H 9.191 9.191 9.096 0.095 RESID 43 (S): N 109.688 109.688 111.366 -1.678 RESID 43 (S): HA 3.910 3.910 3.782 0.128 RESID 43 (S): C 175.364 175.364 175.157 0.207 RESID 43 (S): CA 59.565 59.565 60.391 -0.826 RESID 43 (S): CB 61.202 61.202 62.758 -1.556 RESID 43 (S): H 6.970 6.970 8.204 -1.234 RESID 44 (T): N 110.354 110.354 111.867 -1.513 RESID 44 (T): HA 4.501 4.501 4.240 0.261 RESID 44 (T): C 173.394 173.394 174.906 -1.512 RESID 44 (T): CA 62.031 62.031 63.061 -1.030 RESID 44 (T): CB 69.800 69.800 68.997 0.803 RESID 44 (T): H 7.654 7.654 7.392 0.262 RESID 45 (I): N 120.858 120.858 122.510 -1.652 RESID 45 (I): HA 4.303 4.303 4.205 0.098 RESID 45 (I): C 173.755 173.755 176.221 -2.466 RESID 45 (I): CA 57.813 57.813 60.304 -2.491 RESID 45 (I): CB 36.420 36.420 36.884 -0.464 RESID 45 (I): H 7.092 7.092 7.422 -0.330 RESID 46 (D): N 126.504 126.504 128.631 -2.127 RESID 46 (D): HA 4.711 4.711 4.386 0.325 RESID 46 (D): C 175.349 175.349 175.809 -0.460 RESID 46 (D): CA 54.768 54.768 56.691 -1.923 RESID 46 (D): CB 44.576 44.576 42.300 2.276 RESID 46 (D): H 9.336 9.336 8.913 0.423 RESID 47 (K): N 111.972 111.972 114.569 -2.597 RESID 47 (K): HA 4.777 4.777 4.591 0.186 RESID 47 (K): C 172.777 172.777 174.081 -1.304 RESID 47 (K): CA 54.606 54.606 54.689 -0.083 RESID 47 (K): CB 36.723 36.723 35.724 0.999 RESID 47 (K): H 7.548 7.548 7.861 -0.313 RESID 48 (L): N 123.104 123.104 122.585 0.519 RESID 48 (L): HA 5.144 5.144 5.331 -0.187 RESID 48 (L): C 174.786 174.786 175.387 -0.601 RESID 48 (L): CA 53.158 53.158 52.836 0.322 RESID 48 (L): CB 45.152 45.152 45.352 -0.200 RESID 48 (L): H 8.943 8.943 8.593 0.350 RESID 49 (Q): N 121.369 121.369 122.597 -1.228 RESID 49 (Q): HA 5.300 5.300 4.723 0.577 RESID 49 (Q): C 174.555 174.555 174.195 0.360 RESID 49 (Q): CA 53.453 53.453 53.664 -0.211 RESID 49 (Q): CB 33.725 33.725 33.153 0.572 RESID 49 (Q): H 9.206 9.206 8.744 0.462 RESID 50 (A): N 122.404 122.404 122.945 -0.541 RESID 50 (A): HA 5.744 5.744 5.407 0.337 RESID 50 (A): C 176.893 176.893 176.098 0.795 RESID 50 (A): CA 50.451 50.451 51.261 -0.810 RESID 50 (A): CB 24.228 24.228 22.144 2.084 RESID 50 (A): H 9.183 9.183 8.142 1.041 RESID 51 (T): N 112.947 112.947 116.504 -3.557 RESID 51 (T): HA 4.551 4.551 4.339 0.212 RESID 51 (T): CA 59.100 59.100 61.374 -2.274 RESID 51 (T): CB 67.909 67.909 68.296 -0.387 RESID 51 (T): H 8.251 8.251 8.593 -0.342 RESID 52 (P): HA 4.528 4.528 4.468 0.060 RESID 52 (P): C 178.237 178.237 177.591 0.646 RESID 52 (P): CA 62.403 62.403 62.556 -0.153 RESID 52 (P): CB 32.651 32.651 32.269 0.382 RESID 53 (A): N 125.719 125.719 122.836 2.883 RESID 53 (A): HA 4.046 4.046 4.082 -0.036 RESID 53 (A): C 177.483 177.483 179.762 -2.279 RESID 53 (A): CA 54.810 54.810 54.745 0.065 RESID 53 (A): CB 18.059 18.059 18.509 -0.450 RESID 53 (A): H 8.977 8.977 8.467 0.510 RESID 54 (S): N 107.182 107.182 111.907 -4.725 RESID 54 (S): HA 4.243 4.243 4.363 -0.120 RESID 54 (S): C 174.749 174.749 174.777 -0.028 RESID 54 (S): CA 58.017 58.017 59.353 -1.336 RESID 54 (S): CB 62.948 62.948 62.992 -0.044 RESID 54 (S): H 7.580 7.580 8.089 -0.509 RESID 55 (S): N 117.153 117.153 117.551 -0.398 RESID 55 (S): HA 4.475 4.475 4.428 0.047 RESID 55 (S): C 174.748 174.748 174.523 0.225 RESID 55 (S): CA 57.377 57.377 58.872 -1.495 RESID 55 (S): CB 63.926 63.926 64.170 -0.244 RESID 55 (S): H 7.638 7.638 7.659 -0.021 RESID 56 (E): N 124.695 124.695 125.876 -1.181 RESID 56 (E): HA 4.158 4.158 4.260 -0.102 RESID 56 (E): C 177.700 177.700 176.632 1.068 RESID 56 (E): CA 57.709 57.709 57.409 0.300 RESID 56 (E): CB 29.609 29.609 30.039 -0.430 RESID 56 (E): H 8.849 8.849 8.761 0.088 RESID 57 (K): N 119.271 119.271 117.840 1.431 RESID 57 (K): HA 4.279 4.279 4.745 -0.466 RESID 57 (K): C 175.724 175.724 175.491 0.233 RESID 57 (K): CA 55.936 55.936 53.678 2.258 RESID 57 (K): CB 33.696 33.696 34.591 -0.895 RESID 57 (K): H 8.131 8.131 7.590 0.541 RESID 58 (M): N 123.812 123.812 118.940 4.872 RESID 58 (M): HA 4.300 4.300 5.168 -0.868 RESID 58 (M): C 173.986 173.986 174.913 -0.927 RESID 58 (M): CA 55.182 55.182 54.228 0.954 RESID 58 (M): CB 35.153 35.153 32.963 2.190 RESID 58 (M): H 8.852 8.852 8.864 -0.012 RESID 59 (M): N 120.577 120.577 120.576 0.001 RESID 59 (M): HA 5.867 5.867 5.120 0.747 RESID 59 (M): C 174.295 174.295 173.722 0.573 RESID 59 (M): CA 54.993 54.993 55.607 -0.614 RESID 59 (M): CB 39.392 39.392 38.315 1.077 RESID 59 (M): H 8.398 8.398 8.804 -0.406 RESID 60 (L): N 118.074 118.074 120.384 -2.310 RESID 60 (L): HA 5.605 5.605 5.378 0.227 RESID 60 (L): C 175.431 175.431 175.315 0.116 RESID 60 (L): CA 53.228 53.228 53.842 -0.614 RESID 60 (L): CB 47.564 47.564 46.976 0.588 RESID 60 (L): H 9.111 9.111 9.262 -0.151 RESID 61 (R): N 121.153 121.153 122.094 -0.941 RESID 61 (R): HA 5.424 5.424 4.712 0.712 RESID 61 (R): C 173.401 173.401 174.275 -0.874 RESID 61 (R): CA 54.871 54.871 55.595 -0.724 RESID 61 (R): CB 35.008 35.008 33.456 1.552 RESID 61 (R): H 9.304 9.304 9.108 0.196 RESID 62 (L): N 126.808 126.808 129.386 -2.578 RESID 62 (L): HA 5.084 5.084 4.831 0.253 RESID 62 (L): C 175.411 175.411 175.694 -0.283 RESID 62 (L): CA 54.627 54.627 54.330 0.297 RESID 62 (L): CB 43.161 43.161 43.810 -0.649 RESID 62 (L): H 9.276 9.276 9.075 0.201 RESID 63 (I): N 123.262 123.262 124.312 -1.050 RESID 63 (I): HA 4.629 4.629 4.256 0.373 RESID 63 (I): C 176.350 176.350 175.658 0.692 RESID 63 (I): CA 59.694 59.694 59.024 0.670 RESID 63 (I): CB 38.320 38.320 36.733 1.587 RESID 63 (I): H 8.953 8.953 9.174 -0.221 RESID 64 (G): N 115.430 115.430 114.586 0.844 RESID 64 (G): C 172.416 172.416 173.308 -0.892 RESID 64 (G): CA 45.534 45.534 43.740 1.794 RESID 64 (G): H 9.350 9.350 8.836 0.514 RESID 65 (K): N 119.208 119.208 123.028 -3.820 RESID 65 (K): HA 4.295 4.295 4.051 0.244 RESID 65 (K): C 177.456 177.456 177.058 0.398 RESID 65 (K): CA 56.530 56.530 57.447 -0.917 RESID 65 (K): CB 34.380 34.380 32.691 1.689 RESID 65 (K): H 8.333 8.333 7.991 0.342 RESID 66 (V): N 122.256 122.256 123.224 -0.968 RESID 66 (V): HA 4.058 4.058 3.984 0.074 RESID 66 (V): C 175.216 175.216 175.854 -0.638 RESID 66 (V): CA 62.123 62.123 61.925 0.198 RESID 66 (V): CB 33.178 33.178 33.401 -0.223 RESID 66 (V): H 8.641 8.641 7.938 0.703 RESID 67 (D): N 125.523 125.523 122.539 2.984 RESID 67 (D): HA 4.702 4.702 4.494 0.208 RESID 67 (D): C 176.603 176.603 177.127 -0.524 RESID 67 (D): CA 53.140 53.140 55.542 -2.402 RESID 67 (D): CB 40.986 40.986 42.249 -1.263 RESID 67 (D): H 8.449 8.449 8.686 -0.237 RESID 68 (E): N 124.359 124.359 124.595 -0.236 RESID 68 (E): HA 4.090 4.090 4.071 0.019 RESID 68 (E): C 177.363 177.363 177.315 0.048 RESID 68 (E): CA 57.723 57.723 58.759 -1.036 RESID 68 (E): CB 29.524 29.524 29.295 0.229 RESID 68 (E): H 8.744 8.744 8.879 -0.135 RESID 69 (S): N 115.431 115.431 112.382 3.049 RESID 69 (S): HA 4.323 4.323 4.359 -0.036 RESID 69 (S): C 175.174 175.174 174.697 0.477 RESID 69 (S): CA 60.092 60.092 58.834 1.258 RESID 69 (S): CB 63.269 63.269 63.391 -0.122 RESID 69 (S): H 8.489 8.489 8.250 0.239 RESID 70 (K): N 121.620 121.620 118.056 3.564 RESID 70 (K): HA 4.402 4.402 3.855 0.547 RESID 70 (K): C 176.113 176.113 176.447 -0.334 RESID 70 (K): CA 55.327 55.327 58.608 -3.281 RESID 70 (K): CB 32.469 32.469 30.044 2.425 RESID 70 (K): H 7.674 7.674 8.209 -0.535 RESID 71 (K): N 120.790 120.790 124.088 -3.298 RESID 71 (K): HA 4.401 4.401 4.254 0.147 RESID 71 (K): C 176.082 176.082 176.337 -0.255 RESID 71 (K): CA 56.618 56.618 56.564 0.054 RESID 71 (K): CB 33.219 33.219 33.214 0.005 RESID 71 (K): H 7.706 7.706 8.158 -0.452 RESID 72 (R): N 121.972 121.972 123.443 -1.471 RESID 72 (R): HA 4.585 4.585 4.706 -0.121 RESID 72 (R): C 175.131 175.131 174.697 0.434 RESID 72 (R): CA 54.971 54.971 54.689 0.282 RESID 72 (R): CB 32.338 32.338 33.248 -0.910 RESID 72 (R): H 8.414 8.414 8.364 0.050 RESID 73 (K): N 121.176 121.176 119.655 1.521 RESID 73 (K): HA 4.915 4.915 4.623 0.292 RESID 73 (K): C 176.935 176.935 175.287 1.648 RESID 73 (K): CA 55.273 55.273 55.156 0.117 RESID 73 (K): CB 34.561 34.561 34.114 0.447 RESID 73 (K): H 8.386 8.386 8.384 0.002 RESID 74 (D): N 122.023 122.023 119.325 2.698 RESID 74 (D): HA 4.642 4.642 4.645 -0.003 RESID 74 (D): C 177.387 177.387 177.810 -0.423 RESID 74 (D): CA 52.817 52.817 53.376 -0.559 RESID 74 (D): CB 40.969 40.969 42.235 -1.266 RESID 74 (D): H 8.575 8.575 8.458 0.117 RESID 75 (N): N 116.185 116.185 117.674 -1.489 RESID 75 (N): HA 4.527 4.527 4.526 0.001 RESID 75 (N): C 175.911 175.911 175.695 0.216 RESID 75 (N): CA 54.797 54.797 55.535 -0.738 RESID 75 (N): CB 38.208 38.208 38.383 -0.174 RESID 75 (N): H 8.419 8.419 8.604 -0.185 RESID 76 (E): N 118.907 118.907 118.214 0.693 RESID 76 (E): HA 4.378 4.378 4.334 0.044 RESID 76 (E): C 176.475 176.475 176.402 0.073 RESID 76 (E): CA 56.177 56.177 55.731 0.446 RESID 76 (E): CB 30.076 30.076 29.697 0.379 RESID 76 (E): H 8.154 8.154 7.859 0.295 RESID 77 (G): N 108.004 108.004 109.171 -1.167 RESID 77 (G): C 174.155 174.155 174.070 0.085 RESID 77 (G): CA 45.230 45.230 45.774 -0.544 RESID 77 (G): H 8.094 8.094 7.940 0.154 RESID 78 (N): N 119.879 119.879 117.780 2.099 RESID 78 (N): HA 4.723 4.723 4.532 0.191 RESID 78 (N): C 174.939 174.939 174.354 0.585 RESID 78 (N): CA 52.930 52.930 54.078 -1.148 RESID 78 (N): CB 39.047 39.047 39.425 -0.378 RESID 78 (N): H 8.560 8.560 8.152 0.408 RESID 79 (E): N 121.609 121.609 116.863 4.746 RESID 79 (E): HA 4.475 4.475 4.781 -0.306 RESID 79 (E): C 176.208 176.208 174.723 1.485 RESID 79 (E): CA 56.618 56.618 55.315 1.303 RESID 79 (E): CB 30.573 30.573 31.849 -1.276 RESID 79 (E): H 8.679 8.679 7.913 0.766 RESID 80 (V): N 123.870 123.870 121.266 2.604 RESID 80 (V): HA 4.252 4.252 4.488 -0.236 RESID 80 (V): C 175.435 175.435 173.844 1.591 RESID 80 (V): CA 61.361 61.361 60.889 0.472 RESID 80 (V): CB 33.633 33.633 35.515 -1.882 RESID 80 (V): H 8.580 8.580 8.928 -0.348 RESID 81 (V): N 126.420 126.420 123.615 2.805 RESID 81 (V): HA 4.418 4.418 4.627 -0.209 RESID 81 (V): CA 59.626 59.626 57.855 1.771 RESID 81 (V): CB 33.062 33.062 34.334 -1.272 RESID 81 (V): H 8.402 8.402 8.541 -0.139 RESID 82 (P): HA 4.417 4.417 4.496 -0.079 RESID 82 (P): C 175.972 175.972 176.350 -0.378 RESID 82 (P): CA 62.565 62.565 62.754 -0.189 RESID 82 (P): CB 32.251 32.251 31.966 0.285 RESID 83 (K): N 121.636 121.636 123.572 -1.936 RESID 83 (K): HA 4.536 4.536 4.584 -0.048 RESID 83 (K): CA 53.798 53.798 53.759 0.039 RESID 83 (K): CB 32.409 32.409 32.117 0.291 RESID 83 (K): H 8.294 8.294 8.313 -0.019 RESID 84 (P): HA 4.284 4.284 4.337 -0.053 RESID 84 (P): C 176.764 176.764 175.861 0.903 RESID 84 (P): CA 62.493 62.493 62.935 -0.442 RESID 84 (P): CB 32.655 32.655 32.284 0.371 RESID 85 (Q): N 121.416 121.416 121.402 0.014 RESID 85 (Q): HA 4.132 4.132 4.013 0.119 RESID 85 (Q): C 174.852 174.852 175.481 -0.629 RESID 85 (Q): CA 56.060 56.060 57.034 -0.974 RESID 85 (Q): CB 29.855 29.855 28.358 1.497 RESID 85 (Q): H 8.452 8.452 8.538 -0.086 RESID 86 (R): N 120.936 120.936 122.766 -1.830 RESID 86 (R): HA 5.172 5.172 4.870 0.302 RESID 86 (R): C 174.992 174.992 174.772 0.220 RESID 86 (R): CA 54.402 54.402 53.752 0.650 RESID 86 (R): CB 33.429 33.429 33.964 -0.535 RESID 86 (R): H 8.250 8.250 8.023 0.227 RESID 87 (H): N 120.565 120.565 121.145 -0.580 RESID 87 (H): HA 4.709 4.709 4.824 -0.115 RESID 87 (H): C 173.682 173.682 173.115 0.567 RESID 87 (H): CA 54.309 54.309 54.715 -0.407 RESID 87 (H): CB 33.219 33.219 31.210 2.009 RESID 87 (H): H 8.640 8.640 8.936 -0.296 RESID 88 (M): N 126.604 126.604 124.133 2.471 RESID 88 (M): HA 5.314 5.314 4.469 0.845 RESID 88 (M): C 173.456 173.456 173.714 -0.258 RESID 88 (M): CA 54.846 54.846 54.094 0.752 RESID 88 (M): CB 35.530 35.530 34.449 1.081 RESID 88 (M): H 8.732 8.732 8.641 0.091 RESID 89 (F): N 122.330 122.330 124.626 -2.296 RESID 89 (F): HA 5.204 5.204 5.430 -0.226 RESID 89 (F): C 174.358 174.358 175.058 -0.700 RESID 89 (F): CA 56.393 56.393 55.227 1.166 RESID 89 (F): CB 44.121 44.121 40.441 3.680 RESID 89 (F): H 9.010 9.010 8.307 0.703 RESID 90 (S): N 116.015 116.015 118.267 -2.252 RESID 90 (S): HA 5.688 5.688 4.720 0.968 RESID 90 (S): C 173.008 173.008 173.323 -0.315 RESID 90 (S): CA 56.662 56.662 58.527 -1.865 RESID 90 (S): CB 64.633 64.633 64.168 0.465 RESID 90 (S): H 8.668 8.668 9.072 -0.404 RESID 91 (F): N 120.694 120.694 122.478 -1.784 RESID 91 (F): HA 4.891 4.891 4.801 0.090 RESID 91 (F): C 174.404 174.404 176.136 -1.732 RESID 91 (F): CA 57.407 57.407 57.943 -0.536 RESID 91 (F): CB 43.362 43.362 42.173 1.189 RESID 91 (F): H 9.034 9.034 8.631 0.403 RESID 92 (N): N 115.828 115.828 116.667 -0.839 RESID 92 (N): HA 5.091 5.091 4.892 0.199 RESID 92 (N): C 174.806 174.806 174.013 0.793 RESID 92 (N): CA 52.209 52.209 53.336 -1.127 RESID 92 (N): CB 39.968 39.968 40.152 -0.184 RESID 92 (N): H 9.124 9.124 9.104 0.020 RESID 93 (N): N 118.291 118.291 117.892 0.399 RESID 93 (N): HA 4.896 4.896 4.853 0.043 RESID 93 (N): C 174.500 174.500 175.194 -0.694 RESID 93 (N): CA 52.983 52.983 52.220 0.763 RESID 93 (N): CB 41.935 41.935 40.566 1.369 RESID 93 (N): H 7.272 7.272 7.787 -0.515 RESID 94 (R): N 128.964 128.964 126.357 2.607 RESID 94 (R): HA 3.862 3.862 4.088 -0.226 RESID 94 (R): C 176.714 176.714 177.648 -0.934 RESID 94 (R): CA 59.161 59.161 58.750 0.411 RESID 94 (R): CB 30.096 30.096 29.849 0.247 RESID 94 (R): H 9.319 9.319 8.957 0.362 RESID 95 (T): N 115.620 115.620 116.795 -1.175 RESID 95 (T): HA 4.022 4.022 4.055 -0.033 RESID 95 (T): C 176.610 176.610 176.633 -0.023 RESID 95 (T): CA 66.333 66.333 66.236 0.097 RESID 95 (T): CB 68.284 68.284 68.538 -0.254 RESID 95 (T): H 7.997 7.997 7.787 0.210 RESID 96 (V): N 121.797 121.797 122.167 -0.370 RESID 96 (V): HA 3.769 3.769 3.487 0.282 RESID 96 (V): C 177.458 177.458 178.341 -0.883 RESID 96 (V): CA 66.023 66.023 66.642 -0.619 RESID 96 (V): CB 32.228 32.228 30.790 1.438 RESID 96 (V): H 7.590 7.590 8.892 -1.302 RESID 97 (M): N 117.351 117.351 116.615 0.736 RESID 97 (M): HA 2.326 2.326 3.651 -1.325 RESID 97 (M): C 177.129 177.129 177.837 -0.708 RESID 97 (M): CA 59.601 59.601 58.798 0.803 RESID 97 (M): CB 32.599 32.599 31.722 0.877 RESID 97 (M): H 7.324 7.324 7.819 -0.495 RESID 98 (D): N 118.005 118.005 120.573 -2.568 RESID 98 (D): HA 4.307 4.307 4.323 -0.016 RESID 98 (D): C 178.760 178.760 178.233 0.527 RESID 98 (D): CA 57.695 57.695 57.625 0.070 RESID 98 (D): CB 39.793 39.793 41.070 -1.277 RESID 98 (D): H 8.703 8.703 7.869 0.834 RESID 99 (N): N 120.289 120.289 118.370 1.919 RESID 99 (N): HA 4.475 4.475 4.502 -0.027 RESID 99 (N): C 178.049 178.049 177.745 0.304 RESID 99 (N): CA 56.120 56.120 55.693 0.427 RESID 99 (N): CB 38.484 38.484 38.453 0.031 RESID 99 (N): H 8.102 8.102 7.979 0.123 RESID 100 (I): N 121.008 121.008 121.806 -0.798 RESID 100 (I): HA 3.632 3.632 3.845 -0.213 RESID 100 (I): C 177.363 177.363 178.076 -0.713 RESID 100 (I): CA 62.735 62.735 64.510 -1.775 RESID 100 (I): CB 35.716 35.716 36.840 -1.124 RESID 100 (I): H 8.029 8.029 8.681 -0.652 RESID 101 (K): N 120.688 120.688 120.668 0.020 RESID 101 (K): HA 3.660 3.660 3.998 -0.338 RESID 101 (K): C 177.135 177.135 178.713 -1.578 RESID 101 (K): CA 60.407 60.407 60.076 0.331 RESID 101 (K): CB 32.896 32.896 32.590 0.306 RESID 101 (K): H 8.905 8.905 8.190 0.715 RESID 102 (M): N 116.315 116.315 115.713 0.602 RESID 102 (M): HA 4.217 4.217 4.338 -0.121 RESID 102 (M): C 178.914 178.914 178.650 0.264 RESID 102 (M): CA 58.524 58.524 58.035 0.488 RESID 102 (M): CB 32.514 32.514 31.793 0.722 RESID 102 (M): H 8.051 8.051 7.904 0.147 RESID 103 (T): N 118.115 118.115 118.191 -0.076 RESID 103 (T): HA 4.072 4.072 3.857 0.215 RESID 103 (T): C 176.381 176.381 176.533 -0.152 RESID 103 (T): CA 66.307 66.307 66.807 -0.500 RESID 103 (T): CB 67.872 67.872 68.765 -0.893 RESID 103 (T): H 7.707 7.707 7.787 -0.080 RESID 104 (L): N 119.344 119.344 121.649 -2.305 RESID 104 (L): HA 3.867 3.867 4.014 -0.147 RESID 104 (L): C 178.001 178.001 178.913 -0.912 RESID 104 (L): CA 58.007 58.007 58.170 -0.163 RESID 104 (L): CB 42.747 42.747 41.753 0.994 RESID 104 (L): H 8.535 8.535 7.885 0.650 RESID 105 (Q): N 118.941 118.941 116.821 2.120 RESID 105 (Q): HA 3.921 3.921 3.910 0.011 RESID 105 (Q): C 178.769 178.769 178.728 0.041 RESID 105 (Q): CA 59.332 59.332 59.138 0.194 RESID 105 (Q): CB 28.215 28.215 28.227 -0.012 RESID 105 (Q): H 8.671 8.671 8.312 0.359 RESID 106 (Q): N 118.101 118.101 117.846 0.255 RESID 106 (Q): HA 4.001 4.001 4.126 -0.125 RESID 106 (Q): C 178.531 178.531 177.885 0.646 RESID 106 (Q): CA 58.720 58.720 58.403 0.317 RESID 106 (Q): CB 28.497 28.497 28.613 -0.116 RESID 106 (Q): H 7.584 7.584 7.788 -0.204 RESID 107 (I): N 120.124 120.124 117.848 2.276 RESID 107 (I): HA 3.468 3.468 4.010 -0.542 RESID 107 (I): C 177.495 177.495 177.758 -0.263 RESID 107 (I): CA 65.381 65.381 64.220 1.161 RESID 107 (I): CB 39.171 39.171 38.949 0.222 RESID 107 (I): H 7.810 7.810 7.878 -0.068 RESID 108 (I): N 117.537 117.537 121.718 -4.181 RESID 108 (I): HA 3.779 3.779 3.829 -0.050 RESID 108 (I): C 179.098 179.098 178.413 0.685 RESID 108 (I): CA 65.498 65.498 65.766 -0.268 RESID 108 (I): CB 38.179 38.179 37.646 0.533 RESID 108 (I): H 8.760 8.760 8.212 0.548 RESID 109 (S): N 114.087 114.087 114.610 -0.523 RESID 109 (S): HA 4.195 4.195 4.199 -0.004 RESID 109 (S): C 176.243 176.243 175.936 0.307 RESID 109 (S): CA 61.703 61.703 61.241 0.462 RESID 109 (S): CB 62.813 62.813 62.877 -0.064 RESID 109 (S): H 7.846 7.846 8.425 -0.579 RESID 110 (R): N 121.134 121.134 122.026 -0.892 RESID 110 (R): HA 4.134 4.134 4.114 0.020 RESID 110 (R): C 178.622 178.622 178.120 0.502 RESID 110 (R): CA 58.494 58.494 58.985 -0.491 RESID 110 (R): CB 29.869 29.869 30.152 -0.283 RESID 110 (R): H 7.529 7.529 7.831 -0.302 RESID 111 (Y): N 117.237 117.237 118.712 -1.475 RESID 111 (Y): HA 4.750 4.750 4.330 0.420 RESID 111 (Y): C 177.148 177.148 178.275 -1.127 RESID 111 (Y): CA 57.885 57.885 61.391 -3.506 RESID 111 (Y): CB 37.510 37.510 38.671 -1.161 RESID 111 (Y): H 7.495 7.495 8.241 -0.746 RESID 112 (K): N 120.835 120.835 118.771 2.064 RESID 112 (K): HA 4.324 4.324 4.158 0.166 RESID 112 (K): C 177.413 177.413 178.401 -0.988 RESID 112 (K): CA 57.658 57.658 59.021 -1.363 RESID 112 (K): CB 32.803 32.803 32.050 0.753 RESID 112 (K): H 7.779 7.779 8.391 -0.612 RESID 113 (D): N 120.460 120.460 119.703 0.757 RESID 113 (D): HA 4.628 4.628 4.539 0.089 RESID 113 (D): C 176.557 176.557 176.229 0.328 RESID 113 (D): CA 54.538 54.538 55.624 -1.086 RESID 113 (D): CB 41.120 41.120 41.040 0.080 RESID 113 (D): H 8.220 8.220 7.927 0.293 RESID 114 (A): N 123.641 123.641 119.918 3.723 RESID 114 (A): HA 4.340 4.340 4.544 -0.204 RESID 114 (A): C 177.969 177.969 176.269 1.700 RESID 114 (A): CA 52.968 52.968 51.721 1.246 RESID 114 (A): CB 19.190 19.190 19.561 -0.371 RESID 114 (A): H 8.021 8.021 7.357 0.664 N HA C CA CB H RESID 3 (H): ----- -0.010 -0.142 -0.140 1.485 ----- RESID 4 (S): 1.009 0.352 0.683 -0.955 -0.819 0.306 RESID 5 (G): 0.378 ----- -1.198 -0.255 ----- -0.341 RESID 6 (A): 0.404 0.406 0.626 0.096 -0.043 0.022 RESID 7 (A): -6.039 -0.185 0.601 1.936 1.879 0.402 RESID 8 (I): 4.490 -0.015 0.683 -0.772 0.389 0.436 RESID 9 (F): -0.012 -0.693 -0.819 0.830 -1.274 -0.539 RESID 10 (E): -0.928 -0.409 -0.166 -0.023 -0.397 -0.001 RESID 11 (K): -6.407 -0.551 0.054 1.306 -1.365 -0.398 RESID 12 (V): 2.233 0.067 0.350 1.542 0.895 0.696 RESID 13 (S): -1.650 0.013 0.812 1.039 0.216 -0.024 RESID 14 (G): -1.847 ----- 0.335 1.957 ----- -0.911 RESID 15 (I): 3.798 0.371 1.133 0.424 0.112 0.367 RESID 16 (I): 3.926 0.248 -0.739 0.241 -0.363 0.850 RESID 17 (A): -3.241 0.015 -0.300 0.992 0.633 0.318 RESID 18 (I): -3.754 0.295 -1.108 -0.549 1.143 0.353 RESID 19 (N): 0.584 0.093 0.497 -0.453 -1.838 0.264 RESID 20 (E): -4.070 0.139 1.386 -0.431 0.990 0.205 RESID 21 (D): -1.261 -0.044 -0.097 1.645 -1.487 0.298 RESID 22 (V): -7.426 0.016 -1.943 -2.084 0.789 -0.632 RESID 23 (S): -3.613 0.185 ----- -3.353 2.387 -0.316 RESID 24 (P): ----- 0.462 -2.020 -0.619 3.050 ----- RESID 25 (A): -6.668 0.500 -1.092 -0.900 1.050 -0.455 RESID 26 (E): -6.861 -0.518 -0.772 -0.184 0.324 -0.294 RESID 27 (L): -1.560 -0.002 -0.560 0.550 0.810 -0.156 RESID 28 (T): -0.857 0.613 -0.443 -0.829 1.688 0.503 RESID 29 (W): -2.619 0.355 -0.626 -0.364 1.527 0.075 RESID 30 (R): -4.556 -0.053 -0.572 0.033 1.074 -1.256 RESID 31 (S): -4.906 0.678 0.677 -0.241 0.810 -0.641 RESID 32 (T): 0.719 -0.017 0.135 -0.148 -0.285 0.259 RESID 33 (D): -1.753 0.075 0.102 0.835 -0.059 0.240 RESID 34 (G): 1.550 ----- -1.006 0.028 ----- -0.092 RESID 35 (D): -2.959 -0.105 -0.953 -0.993 -1.004 0.022 RESID 36 (K): 4.076 0.125 0.280 0.203 -0.566 -0.462 RESID 37 (V): 1.333 0.010 0.122 -1.280 1.016 0.035 RESID 38 (H): -1.789 0.119 -0.479 0.923 1.266 0.062 RESID 39 (T): 1.906 0.153 -0.518 -0.543 0.850 0.017 RESID 40 (V): -0.490 -0.198 0.215 -0.941 0.125 0.296 RESID 41 (V): 1.240 -0.286 2.272 1.695 0.416 0.061 RESID 42 (L): -0.124 -0.039 -2.086 0.369 0.228 0.095 RESID 43 (S): -1.678 0.128 0.207 -0.826 -1.556 -1.234 RESID 44 (T): -1.513 0.261 -1.512 -1.030 0.803 0.262 RESID 45 (I): -1.652 0.098 -2.466 -2.491 -0.464 -0.330 RESID 46 (D): -2.127 0.325 -0.460 -1.923 2.276 0.423 RESID 47 (K): -2.597 0.186 -1.304 -0.083 0.999 -0.313 RESID 48 (L): 0.519 -0.187 -0.601 0.322 -0.200 0.350 RESID 49 (Q): -1.228 0.577 0.360 -0.211 0.572 0.462 RESID 50 (A): -0.541 0.337 0.795 -0.810 2.084 1.041 RESID 51 (T): -3.557 0.212 ----- -2.274 -0.387 -0.342 RESID 52 (P): ----- 0.060 0.646 -0.153 0.382 ----- RESID 53 (A): 2.883 -0.036 -2.279 0.065 -0.450 0.510 RESID 54 (S): -4.725 -0.120 -0.028 -1.336 -0.044 -0.509 RESID 55 (S): -0.398 0.047 0.225 -1.495 -0.244 -0.021 RESID 56 (E): -1.181 -0.102 1.068 0.300 -0.430 0.088 RESID 57 (K): 1.431 -0.466 0.233 2.258 -0.895 0.541 RESID 58 (M): 4.872 -0.868 -0.927 0.954 2.190 -0.012 RESID 59 (M): 0.001 0.747 0.573 -0.614 1.077 -0.406 RESID 60 (L): -2.310 0.227 0.116 -0.614 0.588 -0.151 RESID 61 (R): -0.941 0.712 -0.874 -0.724 1.552 0.196 RESID 62 (L): -2.578 0.253 -0.283 0.297 -0.649 0.201 RESID 63 (I): -1.050 0.373 0.692 0.670 1.587 -0.221 RESID 64 (G): 0.844 ----- -0.892 1.794 ----- 0.514 RESID 65 (K): -3.820 0.244 0.398 -0.917 1.689 0.342 RESID 66 (V): -0.968 0.074 -0.638 0.198 -0.223 0.703 RESID 67 (D): 2.984 0.208 -0.524 -2.402 -1.263 -0.237 RESID 68 (E): -0.236 0.019 0.048 -1.036 0.229 -0.135 RESID 69 (S): 3.049 -0.036 0.477 1.258 -0.122 0.239 RESID 70 (K): 3.564 0.547 -0.334 -3.281 2.425 -0.535 RESID 71 (K): -3.298 0.147 -0.255 0.054 0.005 -0.452 RESID 72 (R): -1.471 -0.121 0.434 0.282 -0.910 0.050 RESID 73 (K): 1.521 0.292 1.648 0.117 0.447 0.002 RESID 74 (D): 2.698 -0.003 -0.423 -0.559 -1.266 0.117 RESID 75 (N): -1.489 0.001 0.216 -0.738 -0.174 -0.185 RESID 76 (E): 0.693 0.044 0.073 0.446 0.379 0.295 RESID 77 (G): -1.167 ----- 0.085 -0.544 ----- 0.154 RESID 78 (N): 2.099 0.191 0.585 -1.148 -0.378 0.408 RESID 79 (E): 4.746 -0.306 1.485 1.303 -1.276 0.766 RESID 80 (V): 2.604 -0.236 1.591 0.472 -1.882 -0.348 RESID 81 (V): 2.805 -0.209 ----- 1.771 -1.272 -0.139 RESID 82 (P): ----- -0.079 -0.378 -0.189 0.285 ----- RESID 83 (K): -1.936 -0.048 ----- 0.039 0.291 -0.019 RESID 84 (P): ----- -0.053 0.903 -0.442 0.371 ----- RESID 85 (Q): 0.014 0.119 -0.629 -0.974 1.497 -0.086 RESID 86 (R): -1.830 0.302 0.220 0.650 -0.535 0.227 RESID 87 (H): -0.580 -0.115 0.567 -0.407 2.009 -0.296 RESID 88 (M): 2.471 0.845 -0.258 0.752 1.081 0.091 RESID 89 (F): -2.296 -0.226 -0.700 1.166 3.680 0.703 RESID 90 (S): -2.252 0.968 -0.315 -1.865 0.465 -0.404 RESID 91 (F): -1.784 0.090 -1.732 -0.536 1.189 0.403 RESID 92 (N): -0.839 0.199 0.793 -1.127 -0.184 0.020 RESID 93 (N): 0.399 0.043 -0.694 0.763 1.369 -0.515 RESID 94 (R): 2.607 -0.226 -0.934 0.411 0.247 0.362 RESID 95 (T): -1.175 -0.033 -0.023 0.097 -0.254 0.210 RESID 96 (V): -0.370 0.282 -0.883 -0.619 1.438 -1.302 RESID 97 (M): 0.736 -1.325 -0.708 0.803 0.877 -0.495 RESID 98 (D): -2.568 -0.016 0.527 0.070 -1.277 0.834 RESID 99 (N): 1.919 -0.027 0.304 0.427 0.031 0.123 RESID 100 (I): -0.798 -0.213 -0.713 -1.775 -1.124 -0.652 RESID 101 (K): 0.020 -0.338 -1.578 0.331 0.306 0.715 RESID 102 (M): 0.602 -0.121 0.264 0.488 0.722 0.147 RESID 103 (T): -0.076 0.215 -0.152 -0.500 -0.893 -0.080 RESID 104 (L): -2.305 -0.147 -0.912 -0.163 0.994 0.650 RESID 105 (Q): 2.120 0.011 0.041 0.194 -0.012 0.359 RESID 106 (Q): 0.255 -0.125 0.646 0.317 -0.116 -0.204 RESID 107 (I): 2.276 -0.542 -0.263 1.161 0.222 -0.068 RESID 108 (I): -4.181 -0.050 0.685 -0.268 0.533 0.548 RESID 109 (S): -0.523 -0.004 0.307 0.462 -0.064 -0.579 RESID 110 (R): -0.892 0.020 0.502 -0.491 -0.283 -0.302 RESID 111 (Y): -1.475 0.420 -1.127 -3.506 -1.161 -0.746 RESID 112 (K): 2.064 0.166 -0.988 -1.363 0.753 -0.612 RESID 113 (D): 0.757 0.089 0.328 -1.086 0.080 0.293 RESID 114 (A): 3.723 -0.204 1.700 1.246 -0.371 0.664 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 108 Average Difference: 0.552 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 118 Average Difference: -0.053 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 108 Average Difference: 0.127 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 113 Average Difference: 0.160 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 108 Average Difference: -0.300 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 108 Average Difference: -0.014 +/- 0.455 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 116.492 -3.272 RESID 2 (S): HA 4.409 4.409 4.303 0.106 RESID 2 (S): CA 58.565 58.565 58.926 -0.361 RESID 2 (S): CB 63.414 63.414 63.849 -0.435 RESID 2 (S): H 8.081 8.081 8.250 -0.169 RESID 3 (H): HA 4.681 4.681 4.855 -0.174 RESID 3 (H): C 173.780 173.780 173.721 0.059 RESID 3 (H): CA 56.289 56.289 54.948 1.341 RESID 3 (H): CB 31.190 31.190 28.685 2.505 RESID 4 (S): N 113.484 113.484 114.296 -0.812 RESID 4 (S): HA 5.505 5.505 5.241 0.264 RESID 4 (S): C 173.501 173.501 172.800 0.701 RESID 4 (S): CA 56.954 56.954 57.724 -0.770 RESID 4 (S): CB 65.891 65.891 66.472 -0.581 RESID 4 (S): H 7.847 7.847 7.294 0.553 RESID 5 (G): N 106.967 106.967 106.211 0.756 RESID 5 (G): C 170.858 170.858 172.337 -1.479 RESID 5 (G): CA 45.450 45.450 45.681 -0.230 RESID 5 (G): H 8.372 8.372 8.658 -0.286 RESID 6 (A): N 125.195 125.195 124.644 0.551 RESID 6 (A): HA 4.959 4.959 4.556 0.403 RESID 6 (A): C 176.769 176.769 176.291 0.478 RESID 6 (A): CA 52.665 52.665 52.462 0.203 RESID 6 (A): CB 19.395 19.395 19.422 -0.027 RESID 6 (A): H 8.655 8.655 8.589 0.066 RESID 7 (A): N 119.996 119.996 125.908 -5.912 RESID 7 (A): HA 4.657 4.657 4.727 -0.070 RESID 7 (A): C 176.641 176.641 175.748 0.893 RESID 7 (A): CA 51.664 51.664 49.768 1.896 RESID 7 (A): CB 24.062 24.062 22.112 1.950 RESID 7 (A): H 8.394 8.394 7.907 0.487 RESID 8 (I): N 125.532 125.532 120.364 5.168 RESID 8 (I): HA 4.983 4.983 4.983 -0.000 RESID 8 (I): C 175.220 175.220 174.470 0.750 RESID 8 (I): CA 59.884 59.884 60.393 -0.509 RESID 8 (I): CB 39.627 39.627 39.113 0.514 RESID 8 (I): H 9.386 9.386 8.846 0.540 RESID 9 (F): N 128.767 128.767 129.035 -0.268 RESID 9 (F): HA 4.300 4.300 4.982 -0.682 RESID 9 (F): C 173.883 173.883 174.624 -0.741 RESID 9 (F): CA 56.269 56.269 55.456 0.812 RESID 9 (F): CB 39.568 39.568 39.767 -0.199 RESID 9 (F): H 8.459 8.459 8.641 -0.182 RESID 10 (E): N 126.457 126.457 127.757 -1.300 RESID 10 (E): HA 3.189 3.189 3.695 -0.506 RESID 10 (E): C 175.160 175.160 175.134 0.026 RESID 10 (E): CA 56.736 56.736 56.654 0.082 RESID 10 (E): CB 26.787 26.787 27.103 -0.316 RESID 10 (E): H 8.781 8.781 8.692 0.089 RESID 11 (K): N 105.522 105.522 111.489 -5.967 RESID 11 (K): HA 3.392 3.392 3.928 -0.536 RESID 11 (K): C 175.487 175.487 175.507 -0.020 RESID 11 (K): CA 58.485 58.485 57.202 1.283 RESID 11 (K): CB 30.123 30.123 31.680 -1.557 RESID 11 (K): H 7.943 7.943 8.471 -0.528 RESID 12 (V): N 123.689 123.689 122.382 1.307 RESID 12 (V): HA 4.410 4.410 4.372 0.038 RESID 12 (V): C 175.056 175.056 174.599 0.457 RESID 12 (V): CA 61.731 61.731 60.105 1.626 RESID 12 (V): CB 34.285 34.285 33.254 1.031 RESID 12 (V): H 7.928 7.928 7.259 0.669 RESID 13 (S): N 121.836 121.836 123.215 -1.379 RESID 13 (S): HA 4.622 4.622 4.664 -0.042 RESID 13 (S): C 175.300 175.300 174.253 1.047 RESID 13 (S): CA 59.802 59.802 58.342 1.460 RESID 13 (S): CB 63.802 63.802 63.639 0.162 RESID 13 (S): H 8.876 8.876 8.873 0.003 RESID 14 (G): N 113.163 113.163 111.970 1.193 RESID 14 (G): C 172.710 172.710 172.342 0.368 RESID 14 (G): CA 46.539 46.539 44.616 1.923 RESID 14 (G): H 8.293 8.293 9.251 -0.958 RESID 15 (I): N 123.187 123.187 119.200 3.987 RESID 15 (I): HA 4.816 4.816 4.424 0.392 RESID 15 (I): C 175.337 175.337 174.221 1.116 RESID 15 (I): CA 59.289 59.289 58.813 0.476 RESID 15 (I): CB 41.576 41.576 41.477 0.099 RESID 15 (I): H 8.312 8.312 7.974 0.338 RESID 16 (I): N 127.686 127.686 123.350 4.336 RESID 16 (I): HA 4.984 4.984 4.767 0.217 RESID 16 (I): C 173.174 173.174 173.936 -0.762 RESID 16 (I): CA 59.710 59.710 59.516 0.194 RESID 16 (I): CB 41.731 41.731 42.185 -0.454 RESID 16 (I): H 9.437 9.437 8.485 0.952 RESID 17 (A): N 127.685 127.685 130.798 -3.113 RESID 17 (A): HA 5.085 5.085 5.150 -0.065 RESID 17 (A): C 176.150 176.150 176.506 -0.356 RESID 17 (A): CA 51.438 51.438 50.465 0.973 RESID 17 (A): CB 22.193 22.193 21.720 0.474 RESID 17 (A): H 8.967 8.967 8.911 0.056 RESID 18 (I): N 122.208 122.208 126.124 -3.916 RESID 18 (I): HA 4.605 4.605 4.317 0.288 RESID 18 (I): C 174.221 174.221 175.213 -0.992 RESID 18 (I): CA 60.623 60.623 61.135 -0.512 RESID 18 (I): CB 39.112 39.112 37.701 1.411 RESID 18 (I): H 8.671 8.671 8.586 0.085 RESID 19 (N): N 127.465 127.465 126.617 0.848 RESID 19 (N): HA 5.056 5.056 4.891 0.165 RESID 19 (N): C 174.699 174.699 174.211 0.488 RESID 19 (N): CA 51.628 51.628 51.809 -0.181 RESID 19 (N): CB 39.483 39.483 41.275 -1.792 RESID 19 (N): H 9.368 9.368 8.994 0.374 RESID 20 (E): N 121.531 121.531 125.531 -4.000 RESID 20 (E): HA 4.679 4.679 4.488 0.191 RESID 20 (E): C 176.086 176.086 174.703 1.383 RESID 20 (E): CA 55.821 55.821 56.091 -0.270 RESID 20 (E): CB 30.862 30.862 29.660 1.202 RESID 20 (E): H 9.037 9.037 8.701 0.336 RESID 21 (D): N 121.027 121.027 122.376 -1.349 RESID 21 (D): HA 4.617 4.617 4.645 -0.028 RESID 21 (D): C 175.619 175.619 175.830 -0.211 RESID 21 (D): CA 55.514 55.514 53.922 1.593 RESID 21 (D): CB 40.466 40.466 41.885 -1.419 RESID 21 (D): H 8.718 8.718 8.355 0.363 RESID 22 (V): N 112.994 112.994 119.943 -6.949 RESID 22 (V): HA 4.314 4.314 4.259 0.055 RESID 22 (V): C 173.348 173.348 175.310 -1.962 RESID 22 (V): CA 59.105 59.105 60.996 -1.891 RESID 22 (V): CB 33.997 33.997 34.242 -0.245 RESID 22 (V): H 6.836 6.836 7.446 -0.610 RESID 23 (S): N 114.901 114.901 118.127 -3.226 RESID 23 (S): HA 4.727 4.727 4.469 0.258 RESID 23 (S): CA 53.980 53.980 57.516 -3.536 RESID 23 (S): CB 64.760 64.760 61.901 2.859 RESID 23 (S): H 8.037 8.037 8.330 -0.293 RESID 24 (P): HA 4.759 4.759 4.234 0.525 RESID 24 (P): C 174.725 174.725 177.139 -2.414 RESID 24 (P): CA 62.802 62.802 63.260 -0.458 RESID 24 (P): CB 34.717 34.717 31.527 3.190 RESID 25 (A): N 120.409 120.409 127.476 -7.067 RESID 25 (A): HA 4.505 4.505 3.906 0.599 RESID 25 (A): C 175.721 175.721 176.714 -0.993 RESID 25 (A): CA 52.529 52.529 53.431 -0.902 RESID 25 (A): CB 20.511 20.511 19.382 1.129 RESID 25 (A): H 7.976 7.976 8.491 -0.515 RESID 26 (E): N 115.349 115.349 122.787 -7.438 RESID 26 (E): HA 5.044 5.044 5.370 -0.326 RESID 26 (E): C 174.523 174.523 175.265 -0.742 RESID 26 (E): CA 54.015 54.015 54.462 -0.447 RESID 26 (E): CB 34.441 34.441 33.421 1.020 RESID 26 (E): H 7.847 7.847 8.061 -0.214 RESID 27 (L): N 124.629 124.629 125.766 -1.137 RESID 27 (L): HA 5.043 5.043 5.099 -0.056 RESID 27 (L): C 174.666 174.666 175.281 -0.615 RESID 27 (L): CA 53.724 53.724 53.599 0.125 RESID 27 (L): CB 45.693 45.693 45.206 0.486 RESID 27 (L): H 8.892 8.892 9.176 -0.284 RESID 28 (T): N 121.622 121.622 122.449 -0.827 RESID 28 (T): HA 5.195 5.195 4.749 0.446 RESID 28 (T): C 172.580 172.580 173.204 -0.624 RESID 28 (T): CA 61.093 61.093 62.179 -1.086 RESID 28 (T): CB 71.437 71.437 69.396 2.041 RESID 28 (T): H 9.287 9.287 8.826 0.461 RESID 29 (W): N 128.858 128.858 131.453 -2.595 RESID 29 (W): HA 5.444 5.444 5.006 0.438 RESID 29 (W): C 173.841 173.841 174.258 -0.417 RESID 29 (W): CA 55.788 55.788 55.953 -0.165 RESID 29 (W): CB 32.170 32.170 30.668 1.502 RESID 29 (W): H 9.417 9.417 9.507 -0.090 RESID 30 (R): N 126.363 126.363 130.851 -4.488 RESID 30 (R): HA 4.821 4.821 4.690 0.131 RESID 30 (R): C 174.691 174.691 175.168 -0.477 RESID 30 (R): CA 53.280 53.280 53.475 -0.195 RESID 30 (R): CB 33.787 33.787 32.987 0.800 RESID 30 (R): H 7.606 7.606 8.842 -1.236 RESID 31 (S): N 118.374 118.374 122.938 -4.564 RESID 31 (S): HA 4.474 4.474 3.731 0.743 RESID 31 (S): C 176.390 176.390 175.005 1.385 RESID 31 (S): CA 57.733 57.733 58.145 -0.411 RESID 31 (S): CB 64.241 64.241 63.443 0.798 RESID 31 (S): H 8.092 8.092 8.528 -0.436 RESID 32 (T): N 119.285 119.285 116.302 2.983 RESID 32 (T): HA 3.847 3.847 3.861 -0.014 RESID 32 (T): C 175.560 175.560 175.395 0.165 RESID 32 (T): CA 66.124 66.124 66.210 -0.086 RESID 32 (T): CB 68.466 68.466 68.673 -0.207 RESID 32 (T): H 8.543 8.543 8.089 0.454 RESID 33 (D): N 117.266 117.266 116.780 0.486 RESID 33 (D): HA 4.620 4.620 4.476 0.144 RESID 33 (D): C 177.018 177.018 177.600 -0.582 RESID 33 (D): CA 54.339 54.339 54.565 -0.225 RESID 33 (D): CB 41.039 41.039 40.680 0.359 RESID 33 (D): H 8.225 8.225 8.219 0.006 RESID 34 (G): N 109.131 109.131 109.192 -0.061 RESID 34 (G): C 173.706 173.706 174.699 -0.993 RESID 34 (G): CA 45.385 45.385 45.768 -0.383 RESID 34 (G): H 7.927 7.927 7.644 0.283 RESID 35 (D): N 117.993 117.993 121.737 -3.744 RESID 35 (D): HA 4.510 4.510 4.556 -0.046 RESID 35 (D): C 175.306 175.306 176.444 -1.138 RESID 35 (D): CA 54.864 54.864 55.341 -0.477 RESID 35 (D): CB 41.079 41.079 41.419 -0.340 RESID 35 (D): H 8.254 8.254 8.626 -0.372 RESID 36 (K): N 120.358 120.358 116.730 3.628 RESID 36 (K): HA 4.834 4.834 4.723 0.111 RESID 36 (K): C 174.470 174.470 173.946 0.524 RESID 36 (K): CA 55.514 55.514 55.014 0.500 RESID 36 (K): CB 35.770 35.770 36.548 -0.778 RESID 36 (K): H 7.762 7.762 8.024 -0.262 RESID 37 (V): N 121.764 121.764 120.566 1.198 RESID 37 (V): HA 5.266 5.266 5.036 0.230 RESID 37 (V): C 175.070 175.070 174.244 0.826 RESID 37 (V): CA 60.287 60.287 61.094 -0.807 RESID 37 (V): CB 35.927 35.927 35.231 0.696 RESID 37 (V): H 8.541 8.541 8.451 0.090 RESID 38 (H): N 126.146 126.146 128.190 -2.044 RESID 38 (H): HA 5.033 5.033 5.002 0.031 RESID 38 (H): C 173.255 173.255 173.592 -0.337 RESID 38 (H): CA 55.786 55.786 54.787 0.999 RESID 38 (H): CB 33.911 33.911 32.727 1.184 RESID 38 (H): H 9.657 9.657 9.669 -0.012 RESID 39 (T): N 124.391 124.391 124.003 0.388 RESID 39 (T): HA 5.156 5.156 5.110 0.046 RESID 39 (T): C 173.060 173.060 173.132 -0.072 RESID 39 (T): CA 61.560 61.560 62.522 -0.962 RESID 39 (T): CB 70.687 70.687 69.577 1.110 RESID 39 (T): H 8.409 8.409 8.307 0.102 RESID 40 (V): N 125.985 125.985 126.193 -0.208 RESID 40 (V): HA 3.942 3.942 4.293 -0.351 RESID 40 (V): C 174.674 174.674 173.750 0.924 RESID 40 (V): CA 60.322 60.322 60.175 0.147 RESID 40 (V): CB 34.328 34.328 35.439 -1.111 RESID 40 (V): H 9.401 9.401 9.088 0.313 RESID 41 (V): N 129.778 129.778 128.461 1.317 RESID 41 (V): HA 3.976 3.976 4.657 -0.681 RESID 41 (V): C 179.340 179.340 177.312 2.028 RESID 41 (V): CA 63.698 63.698 61.871 1.827 RESID 41 (V): CB 30.943 30.943 30.480 0.463 RESID 41 (V): H 9.037 9.037 8.845 0.192 RESID 42 (L): N 130.014 130.014 130.723 -0.709 RESID 42 (L): HA 3.942 3.942 3.999 -0.057 RESID 42 (L): C 176.077 176.077 178.260 -2.183 RESID 42 (L): CA 58.613 58.613 58.436 0.177 RESID 42 (L): CB 40.702 40.702 40.382 0.320 RESID 42 (L): H 9.191 9.191 9.142 0.049 RESID 43 (S): N 109.688 109.688 111.478 -1.790 RESID 43 (S): HA 3.910 3.910 3.916 -0.006 RESID 43 (S): C 175.364 175.364 175.321 0.043 RESID 43 (S): CA 59.565 59.565 59.956 -0.391 RESID 43 (S): CB 61.202 61.202 62.888 -1.686 RESID 43 (S): H 6.970 6.970 7.514 -0.544 RESID 44 (T): N 110.354 110.354 111.552 -1.198 RESID 44 (T): HA 4.501 4.501 4.241 0.260 RESID 44 (T): C 173.394 173.394 175.048 -1.654 RESID 44 (T): CA 62.031 62.031 63.236 -1.204 RESID 44 (T): CB 69.800 69.800 68.970 0.830 RESID 44 (T): H 7.654 7.654 7.173 0.481 RESID 45 (I): N 120.858 120.858 122.386 -1.528 RESID 45 (I): HA 4.303 4.303 4.293 0.010 RESID 45 (I): C 173.755 173.755 175.128 -1.373 RESID 45 (I): CA 57.813 57.813 60.441 -2.628 RESID 45 (I): CB 36.420 36.420 36.783 -0.364 RESID 45 (I): H 7.092 7.092 7.486 -0.394 RESID 46 (D): N 126.504 126.504 128.414 -1.910 RESID 46 (D): HA 4.711 4.711 4.551 0.160 RESID 46 (D): C 175.349 175.349 175.631 -0.282 RESID 46 (D): CA 54.768 54.768 55.808 -1.040 RESID 46 (D): CB 44.576 44.576 42.592 1.984 RESID 46 (D): H 9.336 9.336 8.947 0.389 RESID 47 (K): N 111.972 111.972 116.655 -4.683 RESID 47 (K): HA 4.777 4.777 4.778 -0.001 RESID 47 (K): C 172.777 172.777 174.342 -1.565 RESID 47 (K): CA 54.606 54.606 54.292 0.314 RESID 47 (K): CB 36.723 36.723 35.662 1.061 RESID 47 (K): H 7.548 7.548 7.835 -0.287 RESID 48 (L): N 123.104 123.104 124.341 -1.237 RESID 48 (L): HA 5.144 5.144 5.016 0.128 RESID 48 (L): C 174.786 174.786 175.977 -1.191 RESID 48 (L): CA 53.158 53.158 53.438 -0.280 RESID 48 (L): CB 45.152 45.152 44.796 0.356 RESID 48 (L): H 8.943 8.943 8.533 0.410 RESID 49 (Q): N 121.369 121.369 122.359 -0.990 RESID 49 (Q): HA 5.300 5.300 4.692 0.608 RESID 49 (Q): C 174.555 174.555 174.505 0.050 RESID 49 (Q): CA 53.453 53.453 53.736 -0.283 RESID 49 (Q): CB 33.725 33.725 32.881 0.844 RESID 49 (Q): H 9.206 9.206 8.802 0.404 RESID 50 (A): N 122.404 122.404 123.849 -1.445 RESID 50 (A): HA 5.744 5.744 5.421 0.323 RESID 50 (A): C 176.893 176.893 176.360 0.533 RESID 50 (A): CA 50.451 50.451 51.191 -0.741 RESID 50 (A): CB 24.228 24.228 22.021 2.207 RESID 50 (A): H 9.183 9.183 8.259 0.924 RESID 51 (T): N 112.947 112.947 115.965 -3.018 RESID 51 (T): HA 4.551 4.551 4.317 0.234 RESID 51 (T): CA 59.100 59.100 62.086 -2.986 RESID 51 (T): CB 67.909 67.909 68.493 -0.584 RESID 51 (T): H 8.251 8.251 8.481 -0.230 RESID 52 (P): HA 4.528 4.528 4.527 0.001 RESID 52 (P): C 178.237 178.237 177.524 0.713 RESID 52 (P): CA 62.403 62.403 62.768 -0.365 RESID 52 (P): CB 32.651 32.651 32.621 0.030 RESID 53 (A): N 125.719 125.719 122.387 3.332 RESID 53 (A): HA 4.046 4.046 4.107 -0.061 RESID 53 (A): C 177.483 177.483 178.997 -1.514 RESID 53 (A): CA 54.810 54.810 54.501 0.309 RESID 53 (A): CB 18.059 18.059 18.516 -0.457 RESID 53 (A): H 8.977 8.977 8.459 0.518 RESID 54 (S): N 107.182 107.182 111.487 -4.305 RESID 54 (S): HA 4.243 4.243 4.325 -0.082 RESID 54 (S): C 174.749 174.749 174.903 -0.154 RESID 54 (S): CA 58.017 58.017 59.392 -1.375 RESID 54 (S): CB 62.948 62.948 63.080 -0.132 RESID 54 (S): H 7.580 7.580 8.127 -0.547 RESID 55 (S): N 117.153 117.153 116.606 0.547 RESID 55 (S): HA 4.475 4.475 4.439 0.036 RESID 55 (S): C 174.748 174.748 174.807 -0.059 RESID 55 (S): CA 57.377 57.377 58.258 -0.881 RESID 55 (S): CB 63.926 63.926 63.959 -0.033 RESID 55 (S): H 7.638 7.638 7.571 0.067 RESID 56 (E): N 124.695 124.695 124.545 0.150 RESID 56 (E): HA 4.158 4.158 4.358 -0.200 RESID 56 (E): C 177.700 177.700 176.390 1.310 RESID 56 (E): CA 57.709 57.709 56.584 1.125 RESID 56 (E): CB 29.609 29.609 29.316 0.293 RESID 56 (E): H 8.849 8.849 8.676 0.173 RESID 57 (K): N 119.271 119.271 118.769 0.502 RESID 57 (K): HA 4.279 4.279 4.764 -0.485 RESID 57 (K): C 175.724 175.724 175.674 0.050 RESID 57 (K): CA 55.936 55.936 53.989 1.946 RESID 57 (K): CB 33.696 33.696 34.495 -0.799 RESID 57 (K): H 8.131 8.131 7.652 0.479 RESID 58 (M): N 123.812 123.812 117.455 6.357 RESID 58 (M): HA 4.300 4.300 4.925 -0.625 RESID 58 (M): C 173.986 173.986 174.715 -0.729 RESID 58 (M): CA 55.182 55.182 54.423 0.759 RESID 58 (M): CB 35.153 35.153 33.807 1.346 RESID 58 (M): H 8.852 8.852 8.684 0.168 RESID 59 (M): N 120.577 120.577 121.918 -1.341 RESID 59 (M): HA 5.867 5.867 5.120 0.748 RESID 59 (M): C 174.295 174.295 173.444 0.851 RESID 59 (M): CA 54.993 54.993 55.596 -0.603 RESID 59 (M): CB 39.392 39.392 38.129 1.263 RESID 59 (M): H 8.398 8.398 8.771 -0.373 RESID 60 (L): N 118.074 118.074 121.830 -3.756 RESID 60 (L): HA 5.605 5.605 5.376 0.229 RESID 60 (L): C 175.431 175.431 175.017 0.414 RESID 60 (L): CA 53.228 53.228 53.881 -0.653 RESID 60 (L): CB 47.564 47.564 46.718 0.846 RESID 60 (L): H 9.111 9.111 9.241 -0.130 RESID 61 (R): N 121.153 121.153 122.999 -1.846 RESID 61 (R): HA 5.424 5.424 4.682 0.742 RESID 61 (R): C 173.401 173.401 174.238 -0.837 RESID 61 (R): CA 54.871 54.871 55.593 -0.722 RESID 61 (R): CB 35.008 35.008 33.113 1.895 RESID 61 (R): H 9.304 9.304 9.105 0.199 RESID 62 (L): N 126.808 126.808 128.648 -1.840 RESID 62 (L): HA 5.084 5.084 4.729 0.355 RESID 62 (L): C 175.411 175.411 175.946 -0.535 RESID 62 (L): CA 54.627 54.627 54.560 0.067 RESID 62 (L): CB 43.161 43.161 42.991 0.170 RESID 62 (L): H 9.276 9.276 9.048 0.228 RESID 63 (I): N 123.262 123.262 125.452 -2.190 RESID 63 (I): HA 4.629 4.629 4.194 0.435 RESID 63 (I): C 176.350 176.350 175.339 1.011 RESID 63 (I): CA 59.694 59.694 58.987 0.707 RESID 63 (I): CB 38.320 38.320 36.310 2.010 RESID 63 (I): H 8.953 8.953 9.243 -0.290 RESID 64 (G): N 115.430 115.430 115.455 -0.025 RESID 64 (G): C 172.416 172.416 173.560 -1.144 RESID 64 (G): CA 45.534 45.534 44.250 1.284 RESID 64 (G): H 9.350 9.350 8.077 1.273 RESID 65 (K): N 119.208 119.208 125.745 -6.537 RESID 65 (K): HA 4.295 4.295 4.172 0.123 RESID 65 (K): C 177.456 177.456 176.372 1.084 RESID 65 (K): CA 56.530 56.530 57.274 -0.744 RESID 65 (K): CB 34.380 34.380 32.933 1.447 RESID 65 (K): H 8.333 8.333 8.700 -0.367 RESID 66 (V): N 122.256 122.256 123.626 -1.370 RESID 66 (V): HA 4.058 4.058 4.104 -0.046 RESID 66 (V): C 175.216 175.216 175.715 -0.499 RESID 66 (V): CA 62.123 62.123 61.722 0.401 RESID 66 (V): CB 33.178 33.178 33.313 -0.135 RESID 66 (V): H 8.641 8.641 8.092 0.549 RESID 67 (D): N 125.523 125.523 125.415 0.108 RESID 67 (D): HA 4.702 4.702 4.754 -0.052 RESID 67 (D): C 176.603 176.603 176.168 0.435 RESID 67 (D): CA 53.140 53.140 53.838 -0.698 RESID 67 (D): CB 40.986 40.986 41.005 -0.019 RESID 67 (D): H 8.449 8.449 8.789 -0.340 RESID 68 (E): N 124.359 124.359 125.012 -0.653 RESID 68 (E): HA 4.090 4.090 4.171 -0.081 RESID 68 (E): C 177.363 177.363 177.002 0.361 RESID 68 (E): CA 57.723 57.723 57.480 0.243 RESID 68 (E): CB 29.524 29.524 29.314 0.210 RESID 68 (E): H 8.744 8.744 8.786 -0.042 RESID 69 (S): N 115.431 115.431 114.589 0.842 RESID 69 (S): HA 4.323 4.323 4.276 0.047 RESID 69 (S): C 175.174 175.174 175.025 0.149 RESID 69 (S): CA 60.092 60.092 60.290 -0.198 RESID 69 (S): CB 63.269 63.269 62.932 0.337 RESID 69 (S): H 8.489 8.489 8.245 0.244 RESID 70 (K): N 121.620 121.620 121.061 0.559 RESID 70 (K): HA 4.402 4.402 4.552 -0.150 RESID 70 (K): C 176.113 176.113 175.675 0.438 RESID 70 (K): CA 55.327 55.327 54.531 0.796 RESID 70 (K): CB 32.469 32.469 31.476 0.993 RESID 70 (K): H 7.674 7.674 7.579 0.095 RESID 71 (K): N 120.790 120.790 124.987 -4.197 RESID 71 (K): HA 4.401 4.401 4.098 0.303 RESID 71 (K): C 176.082 176.082 176.463 -0.381 RESID 71 (K): CA 56.618 56.618 57.057 -0.439 RESID 71 (K): CB 33.219 33.219 32.786 0.433 RESID 71 (K): H 7.706 7.706 8.357 -0.651 RESID 72 (R): N 121.972 121.972 122.300 -0.328 RESID 72 (R): HA 4.585 4.585 4.531 0.054 RESID 72 (R): C 175.131 175.131 175.551 -0.420 RESID 72 (R): CA 54.971 54.971 55.438 -0.467 RESID 72 (R): CB 32.338 32.338 31.940 0.398 RESID 72 (R): H 8.414 8.414 8.111 0.303 RESID 73 (K): N 121.176 121.176 119.994 1.182 RESID 73 (K): HA 4.915 4.915 4.581 0.334 RESID 73 (K): C 176.935 176.935 174.950 1.985 RESID 73 (K): CA 55.273 55.273 54.978 0.295 RESID 73 (K): CB 34.561 34.561 34.192 0.369 RESID 73 (K): H 8.386 8.386 8.436 -0.050 RESID 74 (D): N 122.023 122.023 119.454 2.569 RESID 74 (D): HA 4.642 4.642 4.615 0.027 RESID 74 (D): C 177.387 177.387 177.888 -0.501 RESID 74 (D): CA 52.817 52.817 54.148 -1.331 RESID 74 (D): CB 40.969 40.969 42.107 -1.138 RESID 74 (D): H 8.575 8.575 8.443 0.132 RESID 75 (N): N 116.185 116.185 117.616 -1.431 RESID 75 (N): HA 4.527 4.527 4.524 0.003 RESID 75 (N): C 175.911 175.911 175.855 0.056 RESID 75 (N): CA 54.797 54.797 55.285 -0.488 RESID 75 (N): CB 38.208 38.208 37.960 0.248 RESID 75 (N): H 8.419 8.419 8.718 -0.299 RESID 76 (E): N 118.907 118.907 118.683 0.224 RESID 76 (E): HA 4.378 4.378 4.410 -0.032 RESID 76 (E): C 176.475 176.475 176.543 -0.068 RESID 76 (E): CA 56.177 56.177 56.060 0.117 RESID 76 (E): CB 30.076 30.076 30.100 -0.024 RESID 76 (E): H 8.154 8.154 8.061 0.093 RESID 77 (G): N 108.004 108.004 108.210 -0.206 RESID 77 (G): C 174.155 174.155 173.743 0.412 RESID 77 (G): CA 45.230 45.230 44.897 0.333 RESID 77 (G): H 8.094 8.094 7.837 0.257 RESID 78 (N): N 119.879 119.879 118.099 1.780 RESID 78 (N): HA 4.723 4.723 4.661 0.062 RESID 78 (N): C 174.939 174.939 174.954 -0.015 RESID 78 (N): CA 52.930 52.930 53.702 -0.772 RESID 78 (N): CB 39.047 39.047 39.265 -0.218 RESID 78 (N): H 8.560 8.560 8.279 0.281 RESID 79 (E): N 121.609 121.609 118.752 2.857 RESID 79 (E): HA 4.475 4.475 4.616 -0.141 RESID 79 (E): C 176.208 176.208 174.867 1.341 RESID 79 (E): CA 56.618 56.618 55.734 0.884 RESID 79 (E): CB 30.573 30.573 32.583 -2.010 RESID 79 (E): H 8.679 8.679 8.288 0.391 RESID 80 (V): N 123.870 123.870 122.232 1.638 RESID 80 (V): HA 4.252 4.252 4.489 -0.237 RESID 80 (V): C 175.435 175.435 173.728 1.707 RESID 80 (V): CA 61.361 61.361 60.629 0.732 RESID 80 (V): CB 33.633 33.633 35.811 -2.178 RESID 80 (V): H 8.580 8.580 9.086 -0.506 RESID 81 (V): N 126.420 126.420 125.369 1.051 RESID 81 (V): HA 4.418 4.418 4.523 -0.105 RESID 81 (V): CA 59.626 59.626 57.881 1.745 RESID 81 (V): CB 33.062 33.062 33.128 -0.066 RESID 81 (V): H 8.402 8.402 8.474 -0.072 RESID 82 (P): HA 4.417 4.417 4.514 -0.097 RESID 82 (P): C 175.972 175.972 176.026 -0.054 RESID 82 (P): CA 62.565 62.565 62.588 -0.023 RESID 82 (P): CB 32.251 32.251 32.058 0.193 RESID 83 (K): N 121.636 121.636 123.158 -1.522 RESID 83 (K): HA 4.536 4.536 4.361 0.175 RESID 83 (K): CA 53.798 53.798 54.886 -1.088 RESID 83 (K): CB 32.409 32.409 31.889 0.520 RESID 83 (K): H 8.294 8.294 8.294 -0.000 RESID 84 (P): HA 4.284 4.284 4.339 -0.055 RESID 84 (P): C 176.764 176.764 175.725 1.039 RESID 84 (P): CA 62.493 62.493 63.025 -0.532 RESID 84 (P): CB 32.655 32.655 31.842 0.813 RESID 85 (Q): N 121.416 121.416 123.307 -1.891 RESID 85 (Q): HA 4.132 4.132 4.112 0.020 RESID 85 (Q): C 174.852 174.852 174.991 -0.139 RESID 85 (Q): CA 56.060 56.060 55.615 0.445 RESID 85 (Q): CB 29.855 29.855 28.476 1.379 RESID 85 (Q): H 8.452 8.452 8.533 -0.081 RESID 86 (R): N 120.936 120.936 123.835 -2.899 RESID 86 (R): HA 5.172 5.172 4.697 0.475 RESID 86 (R): C 174.992 174.992 175.111 -0.119 RESID 86 (R): CA 54.402 54.402 53.771 0.631 RESID 86 (R): CB 33.429 33.429 33.111 0.318 RESID 86 (R): H 8.250 8.250 8.052 0.198 RESID 87 (H): N 120.565 120.565 119.119 1.446 RESID 87 (H): HA 4.709 4.709 4.821 -0.112 RESID 87 (H): C 173.682 173.682 173.115 0.567 RESID 87 (H): CA 54.309 54.309 54.672 -0.363 RESID 87 (H): CB 33.219 33.219 31.225 1.994 RESID 87 (H): H 8.640 8.640 8.702 -0.062 RESID 88 (M): N 126.604 126.604 123.935 2.669 RESID 88 (M): HA 5.314 5.314 4.614 0.700 RESID 88 (M): C 173.456 173.456 173.783 -0.327 RESID 88 (M): CA 54.846 54.846 54.132 0.714 RESID 88 (M): CB 35.530 35.530 34.718 0.812 RESID 88 (M): H 8.732 8.732 8.799 -0.067 RESID 89 (F): N 122.330 122.330 124.388 -2.058 RESID 89 (F): HA 5.204 5.204 5.109 0.095 RESID 89 (F): C 174.358 174.358 174.953 -0.595 RESID 89 (F): CA 56.393 56.393 54.733 1.660 RESID 89 (F): CB 44.121 44.121 40.189 3.932 RESID 89 (F): H 9.010 9.010 8.507 0.503 RESID 90 (S): N 116.015 116.015 118.371 -2.356 RESID 90 (S): HA 5.688 5.688 4.692 0.996 RESID 90 (S): C 173.008 173.008 173.495 -0.487 RESID 90 (S): CA 56.662 56.662 58.398 -1.736 RESID 90 (S): CB 64.633 64.633 63.575 1.058 RESID 90 (S): H 8.668 8.668 9.078 -0.410 RESID 91 (F): N 120.694 120.694 123.718 -3.024 RESID 91 (F): HA 4.891 4.891 4.796 0.095 RESID 91 (F): C 174.404 174.404 175.804 -1.400 RESID 91 (F): CA 57.407 57.407 58.023 -0.616 RESID 91 (F): CB 43.362 43.362 42.001 1.361 RESID 91 (F): H 9.034 9.034 8.408 0.626 RESID 92 (N): N 115.828 115.828 117.765 -1.937 RESID 92 (N): HA 5.091 5.091 4.709 0.382 RESID 92 (N): C 174.806 174.806 174.043 0.763 RESID 92 (N): CA 52.209 52.209 53.467 -1.258 RESID 92 (N): CB 39.968 39.968 40.282 -0.314 RESID 92 (N): H 9.124 9.124 9.050 0.074 RESID 93 (N): N 118.291 118.291 118.143 0.148 RESID 93 (N): HA 4.896 4.896 4.832 0.064 RESID 93 (N): C 174.500 174.500 175.381 -0.881 RESID 93 (N): CA 52.983 52.983 52.348 0.635 RESID 93 (N): CB 41.935 41.935 40.473 1.462 RESID 93 (N): H 7.272 7.272 7.885 -0.613 RESID 94 (R): N 128.964 128.964 126.867 2.097 RESID 94 (R): HA 3.862 3.862 4.110 -0.248 RESID 94 (R): C 176.714 176.714 177.457 -0.743 RESID 94 (R): CA 59.161 59.161 58.774 0.387 RESID 94 (R): CB 30.096 30.096 29.796 0.300 RESID 94 (R): H 9.319 9.319 8.982 0.337 RESID 95 (T): N 115.620 115.620 117.010 -1.390 RESID 95 (T): HA 4.022 4.022 3.989 0.033 RESID 95 (T): C 176.610 176.610 176.430 0.180 RESID 95 (T): CA 66.333 66.333 66.459 -0.126 RESID 95 (T): CB 68.284 68.284 68.711 -0.427 RESID 95 (T): H 7.997 7.997 7.731 0.266 RESID 96 (V): N 121.797 121.797 122.170 -0.373 RESID 96 (V): HA 3.769 3.769 3.315 0.454 RESID 96 (V): C 177.458 177.458 177.555 -0.097 RESID 96 (V): CA 66.023 66.023 66.846 -0.823 RESID 96 (V): CB 32.228 32.228 31.361 0.867 RESID 96 (V): H 7.590 7.590 8.818 -1.228 RESID 97 (M): N 117.351 117.351 116.420 0.931 RESID 97 (M): HA 2.326 2.326 3.608 -1.282 RESID 97 (M): C 177.129 177.129 177.724 -0.595 RESID 97 (M): CA 59.601 59.601 58.627 0.975 RESID 97 (M): CB 32.599 32.599 31.850 0.749 RESID 97 (M): H 7.324 7.324 7.791 -0.467 RESID 98 (D): N 118.005 118.005 120.482 -2.477 RESID 98 (D): HA 4.307 4.307 4.351 -0.044 RESID 98 (D): C 178.760 178.760 178.236 0.524 RESID 98 (D): CA 57.695 57.695 57.452 0.243 RESID 98 (D): CB 39.793 39.793 41.071 -1.278 RESID 98 (D): H 8.703 8.703 7.898 0.805 RESID 99 (N): N 120.289 120.289 118.798 1.491 RESID 99 (N): HA 4.475 4.475 4.623 -0.148 RESID 99 (N): C 178.049 178.049 178.099 -0.050 RESID 99 (N): CA 56.120 56.120 55.833 0.287 RESID 99 (N): CB 38.484 38.484 38.488 -0.004 RESID 99 (N): H 8.102 8.102 7.959 0.143 RESID 100 (I): N 121.008 121.008 121.835 -0.827 RESID 100 (I): HA 3.632 3.632 3.825 -0.193 RESID 100 (I): C 177.363 177.363 178.133 -0.770 RESID 100 (I): CA 62.735 62.735 64.529 -1.794 RESID 100 (I): CB 35.716 35.716 36.887 -1.171 RESID 100 (I): H 8.029 8.029 8.733 -0.704 RESID 101 (K): N 120.688 120.688 120.682 0.006 RESID 101 (K): HA 3.660 3.660 4.008 -0.348 RESID 101 (K): C 177.135 177.135 178.795 -1.660 RESID 101 (K): CA 60.407 60.407 60.126 0.281 RESID 101 (K): CB 32.896 32.896 32.607 0.289 RESID 101 (K): H 8.905 8.905 8.194 0.711 RESID 102 (M): N 116.315 116.315 115.446 0.869 RESID 102 (M): HA 4.217 4.217 4.384 -0.167 RESID 102 (M): C 178.914 178.914 178.671 0.243 RESID 102 (M): CA 58.524 58.524 58.068 0.456 RESID 102 (M): CB 32.514 32.514 31.799 0.715 RESID 102 (M): H 8.051 8.051 8.078 -0.027 RESID 103 (T): N 118.115 118.115 117.634 0.481 RESID 103 (T): HA 4.072 4.072 4.114 -0.042 RESID 103 (T): C 176.381 176.381 176.757 -0.376 RESID 103 (T): CA 66.307 66.307 66.607 -0.300 RESID 103 (T): CB 67.872 67.872 68.926 -1.054 RESID 103 (T): H 7.707 7.707 7.884 -0.177 RESID 104 (L): N 119.344 119.344 121.808 -2.464 RESID 104 (L): HA 3.867 3.867 4.024 -0.157 RESID 104 (L): C 178.001 178.001 179.019 -1.018 RESID 104 (L): CA 58.007 58.007 58.248 -0.241 RESID 104 (L): CB 42.747 42.747 41.663 1.084 RESID 104 (L): H 8.535 8.535 8.074 0.461 RESID 105 (Q): N 118.941 118.941 116.601 2.340 RESID 105 (Q): HA 3.921 3.921 3.865 0.056 RESID 105 (Q): C 178.769 178.769 178.611 0.158 RESID 105 (Q): CA 59.332 59.332 59.161 0.171 RESID 105 (Q): CB 28.215 28.215 28.119 0.096 RESID 105 (Q): H 8.671 8.671 8.400 0.271 RESID 106 (Q): N 118.101 118.101 118.714 -0.613 RESID 106 (Q): HA 4.001 4.001 4.107 -0.106 RESID 106 (Q): C 178.531 178.531 177.799 0.732 RESID 106 (Q): CA 58.720 58.720 58.487 0.233 RESID 106 (Q): CB 28.497 28.497 28.585 -0.088 RESID 106 (Q): H 7.584 7.584 7.809 -0.225 RESID 107 (I): N 120.124 120.124 118.307 1.817 RESID 107 (I): HA 3.468 3.468 3.959 -0.491 RESID 107 (I): C 177.495 177.495 178.016 -0.521 RESID 107 (I): CA 65.381 65.381 64.475 0.906 RESID 107 (I): CB 39.171 39.171 38.774 0.397 RESID 107 (I): H 7.810 7.810 7.980 -0.170 RESID 108 (I): N 117.537 117.537 121.464 -3.927 RESID 108 (I): HA 3.779 3.779 3.783 -0.004 RESID 108 (I): C 179.098 179.098 178.517 0.581 RESID 108 (I): CA 65.498 65.498 65.729 -0.231 RESID 108 (I): CB 38.179 38.179 37.413 0.766 RESID 108 (I): H 8.760 8.760 8.321 0.439 RESID 109 (S): N 114.087 114.087 115.628 -1.541 RESID 109 (S): HA 4.195 4.195 4.079 0.116 RESID 109 (S): C 176.243 176.243 176.691 -0.448 RESID 109 (S): CA 61.703 61.703 62.075 -0.372 RESID 109 (S): CB 62.813 62.813 62.749 0.064 RESID 109 (S): H 7.846 7.846 8.499 -0.653 RESID 110 (R): N 121.134 121.134 120.229 0.905 RESID 110 (R): HA 4.134 4.134 4.076 0.058 RESID 110 (R): C 178.622 178.622 177.708 0.914 RESID 110 (R): CA 58.494 58.494 58.972 -0.478 RESID 110 (R): CB 29.869 29.869 30.289 -0.420 RESID 110 (R): H 7.529 7.529 8.154 -0.625 RESID 111 (Y): N 117.237 117.237 116.100 1.137 RESID 111 (Y): HA 4.750 4.750 4.401 0.349 RESID 111 (Y): C 177.148 177.148 177.141 0.007 RESID 111 (Y): CA 57.885 57.885 60.375 -2.490 RESID 111 (Y): CB 37.510 37.510 38.980 -1.470 RESID 111 (Y): H 7.495 7.495 7.722 -0.227 RESID 112 (K): N 120.835 120.835 117.798 3.037 RESID 112 (K): HA 4.324 4.324 4.239 0.085 RESID 112 (K): C 177.413 177.413 178.253 -0.840 RESID 112 (K): CA 57.658 57.658 58.715 -1.056 RESID 112 (K): CB 32.803 32.803 32.590 0.213 RESID 112 (K): H 7.779 7.779 8.218 -0.439 RESID 113 (D): N 120.460 120.460 120.061 0.399 RESID 113 (D): HA 4.628 4.628 4.473 0.155 RESID 113 (D): C 176.557 176.557 176.723 -0.166 RESID 113 (D): CA 54.538 54.538 56.335 -1.797 RESID 113 (D): CB 41.120 41.120 40.649 0.471 RESID 113 (D): H 8.220 8.220 8.034 0.186 RESID 114 (A): N 123.641 123.641 118.987 4.654 RESID 114 (A): HA 4.340 4.340 4.436 -0.096 RESID 114 (A): C 177.969 177.969 176.584 1.385 RESID 114 (A): CA 52.968 52.968 52.145 0.823 RESID 114 (A): CB 19.190 19.190 19.287 -0.097 RESID 114 (A): H 8.021 8.021 7.993 0.028 N HA C CA CB H RESID 3 (H): ----- -0.174 0.059 1.341 2.505 ----- RESID 4 (S): -0.812 0.264 0.701 -0.770 -0.581 0.553 RESID 5 (G): 0.756 ----- -1.479 -0.230 ----- -0.286 RESID 6 (A): 0.551 0.403 0.478 0.203 -0.027 0.066 RESID 7 (A): -5.912 -0.070 0.893 1.896 1.950 0.487 RESID 8 (I): 5.168 -0.000 0.750 -0.509 0.514 0.540 RESID 9 (F): -0.268 -0.682 -0.741 0.812 -0.199 -0.182 RESID 10 (E): -1.300 -0.506 0.026 0.082 -0.316 0.089 RESID 11 (K): -5.967 -0.536 -0.020 1.283 -1.557 -0.528 RESID 12 (V): 1.307 0.038 0.457 1.626 1.031 0.669 RESID 13 (S): -1.379 -0.042 1.047 1.460 0.162 0.003 RESID 14 (G): 1.193 ----- 0.368 1.923 ----- -0.958 RESID 15 (I): 3.987 0.392 1.116 0.476 0.099 0.338 RESID 16 (I): 4.336 0.217 -0.762 0.194 -0.454 0.952 RESID 17 (A): -3.113 -0.065 -0.356 0.973 0.474 0.056 RESID 18 (I): -3.916 0.288 -0.992 -0.512 1.411 0.085 RESID 19 (N): 0.848 0.165 0.488 -0.181 -1.792 0.374 RESID 20 (E): -4.000 0.191 1.383 -0.270 1.202 0.336 RESID 21 (D): -1.349 -0.028 -0.211 1.593 -1.419 0.363 RESID 22 (V): -6.949 0.055 -1.962 -1.891 -0.245 -0.610 RESID 23 (S): -3.226 0.258 ----- -3.536 2.859 -0.293 RESID 24 (P): ----- 0.525 -2.414 -0.458 3.190 ----- RESID 25 (A): -7.067 0.599 -0.993 -0.902 1.129 -0.515 RESID 26 (E): -7.438 -0.326 -0.742 -0.447 1.020 -0.214 RESID 27 (L): -1.137 -0.056 -0.615 0.125 0.486 -0.284 RESID 28 (T): -0.827 0.446 -0.624 -1.086 2.041 0.461 RESID 29 (W): -2.595 0.438 -0.417 -0.165 1.502 -0.090 RESID 30 (R): -4.488 0.131 -0.477 -0.195 0.800 -1.236 RESID 31 (S): -4.564 0.743 1.385 -0.411 0.798 -0.436 RESID 32 (T): 2.983 -0.014 0.165 -0.086 -0.207 0.454 RESID 33 (D): 0.486 0.144 -0.582 -0.225 0.359 0.006 RESID 34 (G): -0.061 ----- -0.993 -0.383 ----- 0.283 RESID 35 (D): -3.744 -0.046 -1.138 -0.477 -0.340 -0.372 RESID 36 (K): 3.628 0.111 0.524 0.500 -0.778 -0.262 RESID 37 (V): 1.198 0.230 0.826 -0.807 0.696 0.090 RESID 38 (H): -2.044 0.031 -0.337 0.999 1.184 -0.012 RESID 39 (T): 0.388 0.046 -0.072 -0.962 1.110 0.102 RESID 40 (V): -0.208 -0.351 0.924 0.147 -1.111 0.313 RESID 41 (V): 1.317 -0.681 2.028 1.827 0.463 0.192 RESID 42 (L): -0.709 -0.057 -2.183 0.177 0.320 0.049 RESID 43 (S): -1.790 -0.006 0.043 -0.391 -1.686 -0.544 RESID 44 (T): -1.198 0.260 -1.654 -1.204 0.830 0.481 RESID 45 (I): -1.528 0.010 -1.373 -2.628 -0.364 -0.394 RESID 46 (D): -1.910 0.160 -0.282 -1.040 1.984 0.389 RESID 47 (K): -4.683 -0.001 -1.565 0.314 1.061 -0.287 RESID 48 (L): -1.237 0.128 -1.191 -0.280 0.356 0.410 RESID 49 (Q): -0.990 0.608 0.050 -0.283 0.844 0.404 RESID 50 (A): -1.445 0.323 0.533 -0.741 2.207 0.924 RESID 51 (T): -3.018 0.234 ----- -2.986 -0.584 -0.230 RESID 52 (P): ----- 0.001 0.713 -0.365 0.030 ----- RESID 53 (A): 3.332 -0.061 -1.514 0.309 -0.457 0.518 RESID 54 (S): -4.305 -0.082 -0.154 -1.375 -0.132 -0.547 RESID 55 (S): 0.547 0.036 -0.059 -0.881 -0.033 0.067 RESID 56 (E): 0.150 -0.200 1.310 1.125 0.293 0.173 RESID 57 (K): 0.502 -0.485 0.050 1.946 -0.799 0.479 RESID 58 (M): 6.357 -0.625 -0.729 0.759 1.346 0.168 RESID 59 (M): -1.341 0.748 0.851 -0.603 1.263 -0.373 RESID 60 (L): -3.756 0.229 0.414 -0.653 0.846 -0.130 RESID 61 (R): -1.846 0.742 -0.837 -0.722 1.895 0.199 RESID 62 (L): -1.840 0.355 -0.535 0.067 0.170 0.228 RESID 63 (I): -2.190 0.435 1.011 0.707 2.010 -0.290 RESID 64 (G): -0.025 ----- -1.144 1.284 ----- 1.273 RESID 65 (K): -6.537 0.123 1.084 -0.744 1.447 -0.367 RESID 66 (V): -1.370 -0.046 -0.499 0.401 -0.135 0.549 RESID 67 (D): 0.108 -0.052 0.435 -0.698 -0.019 -0.340 RESID 68 (E): -0.653 -0.081 0.361 0.243 0.210 -0.042 RESID 69 (S): 0.842 0.047 0.149 -0.198 0.337 0.244 RESID 70 (K): 0.559 -0.150 0.438 0.796 0.993 0.095 RESID 71 (K): -4.197 0.303 -0.381 -0.439 0.433 -0.651 RESID 72 (R): -0.328 0.054 -0.420 -0.467 0.398 0.303 RESID 73 (K): 1.182 0.334 1.985 0.295 0.369 -0.050 RESID 74 (D): 2.569 0.027 -0.501 -1.331 -1.138 0.132 RESID 75 (N): -1.431 0.003 0.056 -0.488 0.248 -0.299 RESID 76 (E): 0.224 -0.032 -0.068 0.117 -0.024 0.093 RESID 77 (G): -0.206 ----- 0.412 0.333 ----- 0.257 RESID 78 (N): 1.780 0.062 -0.015 -0.772 -0.218 0.281 RESID 79 (E): 2.857 -0.141 1.341 0.884 -2.010 0.391 RESID 80 (V): 1.638 -0.237 1.707 0.732 -2.178 -0.506 RESID 81 (V): 1.051 -0.105 ----- 1.745 -0.066 -0.072 RESID 82 (P): ----- -0.097 -0.054 -0.023 0.193 ----- RESID 83 (K): -1.522 0.175 ----- -1.088 0.520 -0.000 RESID 84 (P): ----- -0.055 1.039 -0.532 0.813 ----- RESID 85 (Q): -1.891 0.020 -0.139 0.445 1.379 -0.081 RESID 86 (R): -2.899 0.475 -0.119 0.631 0.318 0.198 RESID 87 (H): 1.446 -0.112 0.567 -0.363 1.994 -0.062 RESID 88 (M): 2.669 0.700 -0.327 0.714 0.812 -0.067 RESID 89 (F): -2.058 0.095 -0.595 1.660 3.932 0.503 RESID 90 (S): -2.356 0.996 -0.487 -1.736 1.058 -0.410 RESID 91 (F): -3.024 0.095 -1.400 -0.616 1.361 0.626 RESID 92 (N): -1.937 0.382 0.763 -1.258 -0.314 0.074 RESID 93 (N): 0.148 0.064 -0.881 0.635 1.462 -0.613 RESID 94 (R): 2.097 -0.248 -0.743 0.387 0.300 0.337 RESID 95 (T): -1.390 0.033 0.180 -0.126 -0.427 0.266 RESID 96 (V): -0.373 0.454 -0.097 -0.823 0.867 -1.228 RESID 97 (M): 0.931 -1.282 -0.595 0.975 0.749 -0.467 RESID 98 (D): -2.477 -0.044 0.524 0.243 -1.278 0.805 RESID 99 (N): 1.491 -0.148 -0.050 0.287 -0.004 0.143 RESID 100 (I): -0.827 -0.193 -0.770 -1.794 -1.171 -0.704 RESID 101 (K): 0.006 -0.348 -1.660 0.281 0.289 0.711 RESID 102 (M): 0.869 -0.167 0.243 0.456 0.715 -0.027 RESID 103 (T): 0.481 -0.042 -0.376 -0.300 -1.054 -0.177 RESID 104 (L): -2.464 -0.157 -1.018 -0.241 1.084 0.461 RESID 105 (Q): 2.340 0.056 0.158 0.171 0.096 0.271 RESID 106 (Q): -0.613 -0.106 0.732 0.233 -0.088 -0.225 RESID 107 (I): 1.817 -0.491 -0.521 0.906 0.397 -0.170 RESID 108 (I): -3.927 -0.004 0.581 -0.231 0.766 0.439 RESID 109 (S): -1.541 0.116 -0.448 -0.372 0.064 -0.653 RESID 110 (R): 0.905 0.058 0.914 -0.478 -0.420 -0.625 RESID 111 (Y): 1.137 0.349 0.007 -2.490 -1.470 -0.227 RESID 112 (K): 3.037 0.085 -0.840 -1.056 0.213 -0.439 RESID 113 (D): 0.399 0.155 -0.166 -1.797 0.471 0.186 RESID 114 (A): 4.654 -0.096 1.385 0.823 -0.097 0.028 DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 108 Average Difference: 0.715 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 118 Average Difference: -0.061 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 108 Average Difference: 0.080 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 113 Average Difference: 0.097 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 108 Average Difference: -0.381 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 108 Average Difference: -0.021 +/- 0.440 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 116.016 -2.796 RESID 2 (S): HA 4.409 4.409 3.926 0.483 RESID 2 (S): CA 58.565 58.565 61.070 -2.505 RESID 2 (S): CB 63.414 63.414 61.688 1.726 RESID 2 (S): H 8.081 8.081 8.708 -0.627 RESID 3 (H): HA 4.681 4.681 4.702 -0.021 RESID 3 (H): C 173.780 173.780 174.135 -0.355 RESID 3 (H): CA 56.289 56.289 56.525 -0.236 RESID 3 (H): CB 31.190 31.190 29.730 1.460 RESID 4 (S): N 113.484 113.484 112.034 1.450 RESID 4 (S): HA 5.505 5.505 5.256 0.249 RESID 4 (S): C 173.501 173.501 172.742 0.759 RESID 4 (S): CA 56.954 56.954 57.317 -0.363 RESID 4 (S): CB 65.891 65.891 66.508 -0.617 RESID 4 (S): H 7.847 7.847 7.522 0.325 RESID 5 (G): N 106.967 106.967 106.203 0.764 RESID 5 (G): C 170.858 170.858 172.207 -1.349 RESID 5 (G): CA 45.450 45.450 45.726 -0.276 RESID 5 (G): H 8.372 8.372 8.847 -0.475 RESID 6 (A): N 125.195 125.195 123.443 1.752 RESID 6 (A): HA 4.959 4.959 4.646 0.313 RESID 6 (A): C 176.769 176.769 176.276 0.493 RESID 6 (A): CA 52.665 52.665 52.394 0.271 RESID 6 (A): CB 19.395 19.395 19.680 -0.285 RESID 6 (A): H 8.655 8.655 8.635 0.020 RESID 7 (A): N 119.996 119.996 126.460 -6.464 RESID 7 (A): HA 4.657 4.657 4.952 -0.295 RESID 7 (A): C 176.641 176.641 176.487 0.154 RESID 7 (A): CA 51.664 51.664 49.665 1.999 RESID 7 (A): CB 24.062 24.062 22.093 1.969 RESID 7 (A): H 8.394 8.394 7.456 0.938 RESID 8 (I): N 125.532 125.532 120.819 4.713 RESID 8 (I): HA 4.983 4.983 5.162 -0.179 RESID 8 (I): C 175.220 175.220 174.503 0.717 RESID 8 (I): CA 59.884 59.884 60.622 -0.738 RESID 8 (I): CB 39.627 39.627 39.726 -0.099 RESID 8 (I): H 9.386 9.386 9.137 0.249 RESID 9 (F): N 128.767 128.767 127.787 0.980 RESID 9 (F): HA 4.300 4.300 4.587 -0.287 RESID 9 (F): C 173.883 173.883 174.407 -0.524 RESID 9 (F): CA 56.269 56.269 56.434 -0.166 RESID 9 (F): CB 39.568 39.568 40.843 -1.275 RESID 9 (F): H 8.459 8.459 8.877 -0.418 RESID 10 (E): N 126.457 126.457 127.483 -1.026 RESID 10 (E): HA 3.189 3.189 3.687 -0.498 RESID 10 (E): C 175.160 175.160 175.522 -0.362 RESID 10 (E): CA 56.736 56.736 56.623 0.113 RESID 10 (E): CB 26.787 26.787 27.693 -0.906 RESID 10 (E): H 8.781 8.781 8.634 0.147 RESID 11 (K): N 105.522 105.522 111.188 -5.666 RESID 11 (K): HA 3.392 3.392 3.933 -0.541 RESID 11 (K): C 175.487 175.487 175.392 0.095 RESID 11 (K): CA 58.485 58.485 57.130 1.355 RESID 11 (K): CB 30.123 30.123 30.889 -0.766 RESID 11 (K): H 7.943 7.943 8.295 -0.352 RESID 12 (V): N 123.689 123.689 120.274 3.415 RESID 12 (V): HA 4.410 4.410 4.348 0.062 RESID 12 (V): C 175.056 175.056 174.631 0.425 RESID 12 (V): CA 61.731 61.731 60.241 1.490 RESID 12 (V): CB 34.285 34.285 34.314 -0.029 RESID 12 (V): H 7.928 7.928 7.163 0.765 RESID 13 (S): N 121.836 121.836 123.852 -2.016 RESID 13 (S): HA 4.622 4.622 4.632 -0.010 RESID 13 (S): C 175.300 175.300 174.756 0.544 RESID 13 (S): CA 59.802 59.802 58.703 1.099 RESID 13 (S): CB 63.802 63.802 63.438 0.364 RESID 13 (S): H 8.876 8.876 8.910 -0.034 RESID 14 (G): N 113.163 113.163 116.740 -3.577 RESID 14 (G): C 172.710 172.710 172.897 -0.187 RESID 14 (G): CA 46.539 46.539 44.100 2.439 RESID 14 (G): H 8.293 8.293 9.158 -0.865 RESID 15 (I): N 123.187 123.187 119.017 4.170 RESID 15 (I): HA 4.816 4.816 4.427 0.389 RESID 15 (I): C 175.337 175.337 174.344 0.993 RESID 15 (I): CA 59.289 59.289 58.870 0.420 RESID 15 (I): CB 41.576 41.576 41.696 -0.120 RESID 15 (I): H 8.312 8.312 7.883 0.429 RESID 16 (I): N 127.686 127.686 123.859 3.827 RESID 16 (I): HA 4.984 4.984 4.706 0.278 RESID 16 (I): C 173.174 173.174 173.868 -0.694 RESID 16 (I): CA 59.710 59.710 59.447 0.263 RESID 16 (I): CB 41.731 41.731 41.942 -0.211 RESID 16 (I): H 9.437 9.437 8.954 0.483 RESID 17 (A): N 127.685 127.685 130.952 -3.267 RESID 17 (A): HA 5.085 5.085 5.075 0.010 RESID 17 (A): C 176.150 176.150 176.417 -0.267 RESID 17 (A): CA 51.438 51.438 50.424 1.014 RESID 17 (A): CB 22.193 22.193 21.730 0.463 RESID 17 (A): H 8.967 8.967 8.716 0.251 RESID 18 (I): N 122.208 122.208 125.971 -3.763 RESID 18 (I): HA 4.605 4.605 4.333 0.272 RESID 18 (I): C 174.221 174.221 175.315 -1.094 RESID 18 (I): CA 60.623 60.623 61.197 -0.574 RESID 18 (I): CB 39.112 39.112 37.872 1.240 RESID 18 (I): H 8.671 8.671 8.350 0.321 RESID 19 (N): N 127.465 127.465 126.937 0.528 RESID 19 (N): HA 5.056 5.056 4.996 0.060 RESID 19 (N): C 174.699 174.699 174.041 0.658 RESID 19 (N): CA 51.628 51.628 51.939 -0.311 RESID 19 (N): CB 39.483 39.483 41.848 -2.365 RESID 19 (N): H 9.368 9.368 9.174 0.194 RESID 20 (E): N 121.531 121.531 124.513 -2.982 RESID 20 (E): HA 4.679 4.679 4.550 0.129 RESID 20 (E): C 176.086 176.086 174.730 1.356 RESID 20 (E): CA 55.821 55.821 56.111 -0.290 RESID 20 (E): CB 30.862 30.862 29.785 1.077 RESID 20 (E): H 9.037 9.037 8.807 0.230 RESID 21 (D): N 121.027 121.027 121.860 -0.833 RESID 21 (D): HA 4.617 4.617 4.625 -0.008 RESID 21 (D): C 175.619 175.619 175.782 -0.163 RESID 21 (D): CA 55.514 55.514 53.913 1.601 RESID 21 (D): CB 40.466 40.466 41.611 -1.145 RESID 21 (D): H 8.718 8.718 8.475 0.243 RESID 22 (V): N 112.994 112.994 120.097 -7.103 RESID 22 (V): HA 4.314 4.314 4.263 0.051 RESID 22 (V): C 173.348 173.348 175.249 -1.901 RESID 22 (V): CA 59.105 59.105 61.035 -1.930 RESID 22 (V): CB 33.997 33.997 34.106 -0.109 RESID 22 (V): H 6.836 6.836 7.467 -0.631 RESID 23 (S): N 114.901 114.901 119.184 -4.283 RESID 23 (S): HA 4.727 4.727 4.501 0.226 RESID 23 (S): CA 53.980 53.980 57.842 -3.862 RESID 23 (S): CB 64.760 64.760 62.206 2.554 RESID 23 (S): H 8.037 8.037 8.330 -0.293 RESID 24 (P): HA 4.759 4.759 4.240 0.519 RESID 24 (P): C 174.725 174.725 176.623 -1.898 RESID 24 (P): CA 62.802 62.802 63.423 -0.621 RESID 24 (P): CB 34.717 34.717 31.683 3.034 RESID 25 (A): N 120.409 120.409 127.206 -6.797 RESID 25 (A): HA 4.505 4.505 3.996 0.509 RESID 25 (A): C 175.721 175.721 176.715 -0.994 RESID 25 (A): CA 52.529 52.529 53.478 -0.949 RESID 25 (A): CB 20.511 20.511 19.319 1.192 RESID 25 (A): H 7.976 7.976 8.547 -0.571 RESID 26 (E): N 115.349 115.349 122.092 -6.743 RESID 26 (E): HA 5.044 5.044 5.442 -0.398 RESID 26 (E): C 174.523 174.523 175.188 -0.665 RESID 26 (E): CA 54.015 54.015 54.197 -0.182 RESID 26 (E): CB 34.441 34.441 34.156 0.285 RESID 26 (E): H 7.847 7.847 8.145 -0.298 RESID 27 (L): N 124.629 124.629 125.031 -0.402 RESID 27 (L): HA 5.043 5.043 5.114 -0.071 RESID 27 (L): C 174.666 174.666 175.188 -0.522 RESID 27 (L): CA 53.724 53.724 53.257 0.467 RESID 27 (L): CB 45.693 45.693 44.857 0.836 RESID 27 (L): H 8.892 8.892 9.051 -0.159 RESID 28 (T): N 121.622 121.622 122.209 -0.587 RESID 28 (T): HA 5.195 5.195 4.762 0.433 RESID 28 (T): C 172.580 172.580 173.155 -0.575 RESID 28 (T): CA 61.093 61.093 62.388 -1.295 RESID 28 (T): CB 71.437 71.437 69.570 1.867 RESID 28 (T): H 9.287 9.287 8.763 0.524 RESID 29 (W): N 128.858 128.858 131.582 -2.724 RESID 29 (W): HA 5.444 5.444 5.152 0.292 RESID 29 (W): C 173.841 173.841 174.613 -0.772 RESID 29 (W): CA 55.788 55.788 56.260 -0.472 RESID 29 (W): CB 32.170 32.170 30.963 1.207 RESID 29 (W): H 9.417 9.417 9.410 0.007 RESID 30 (R): N 126.363 126.363 129.776 -3.413 RESID 30 (R): HA 4.821 4.821 4.834 -0.013 RESID 30 (R): C 174.691 174.691 175.257 -0.566 RESID 30 (R): CA 53.280 53.280 53.617 -0.337 RESID 30 (R): CB 33.787 33.787 33.023 0.764 RESID 30 (R): H 7.606 7.606 8.840 -1.234 RESID 31 (S): N 118.374 118.374 123.456 -5.082 RESID 31 (S): HA 4.474 4.474 3.728 0.746 RESID 31 (S): C 176.390 176.390 174.732 1.658 RESID 31 (S): CA 57.733 57.733 59.712 -1.979 RESID 31 (S): CB 64.241 64.241 63.270 0.971 RESID 31 (S): H 8.092 8.092 8.798 -0.706 RESID 32 (T): N 119.285 119.285 118.989 0.296 RESID 32 (T): HA 3.847 3.847 3.911 -0.064 RESID 32 (T): C 175.560 175.560 175.651 -0.091 RESID 32 (T): CA 66.124 66.124 66.599 -0.475 RESID 32 (T): CB 68.466 68.466 68.970 -0.504 RESID 32 (T): H 8.543 8.543 8.192 0.351 RESID 33 (D): N 117.266 117.266 118.059 -0.793 RESID 33 (D): HA 4.620 4.620 4.478 0.142 RESID 33 (D): C 177.018 177.018 177.358 -0.340 RESID 33 (D): CA 54.339 54.339 54.184 0.155 RESID 33 (D): CB 41.039 41.039 41.088 -0.049 RESID 33 (D): H 8.225 8.225 8.252 -0.027 RESID 34 (G): N 109.131 109.131 107.564 1.567 RESID 34 (G): C 173.706 173.706 174.847 -1.141 RESID 34 (G): CA 45.385 45.385 45.376 0.009 RESID 34 (G): H 7.927 7.927 7.827 0.100 RESID 35 (D): N 117.993 117.993 120.817 -2.824 RESID 35 (D): HA 4.510 4.510 4.542 -0.032 RESID 35 (D): C 175.306 175.306 176.465 -1.159 RESID 35 (D): CA 54.864 54.864 55.520 -0.656 RESID 35 (D): CB 41.079 41.079 41.691 -0.612 RESID 35 (D): H 8.254 8.254 8.569 -0.315 RESID 36 (K): N 120.358 120.358 119.453 0.905 RESID 36 (K): HA 4.834 4.834 4.562 0.272 RESID 36 (K): C 174.470 174.470 175.052 -0.582 RESID 36 (K): CA 55.514 55.514 56.373 -0.859 RESID 36 (K): CB 35.770 35.770 33.917 1.853 RESID 36 (K): H 7.762 7.762 7.930 -0.168 RESID 37 (V): N 121.764 121.764 122.729 -0.965 RESID 37 (V): HA 5.266 5.266 5.282 -0.016 RESID 37 (V): C 175.070 175.070 175.221 -0.151 RESID 37 (V): CA 60.287 60.287 61.298 -1.011 RESID 37 (V): CB 35.927 35.927 33.719 2.208 RESID 37 (V): H 8.541 8.541 8.505 0.036 RESID 38 (H): N 126.146 126.146 128.782 -2.636 RESID 38 (H): HA 5.033 5.033 4.994 0.039 RESID 38 (H): C 173.255 173.255 173.809 -0.554 RESID 38 (H): CA 55.786 55.786 54.502 1.284 RESID 38 (H): CB 33.911 33.911 32.433 1.478 RESID 38 (H): H 9.657 9.657 9.712 -0.055 RESID 39 (T): N 124.391 124.391 122.922 1.469 RESID 39 (T): HA 5.156 5.156 5.015 0.141 RESID 39 (T): C 173.060 173.060 173.570 -0.510 RESID 39 (T): CA 61.560 61.560 62.241 -0.681 RESID 39 (T): CB 70.687 70.687 69.817 0.870 RESID 39 (T): H 8.409 8.409 8.432 -0.023 RESID 40 (V): N 125.985 125.985 126.231 -0.246 RESID 40 (V): HA 3.942 3.942 4.069 -0.127 RESID 40 (V): C 174.674 174.674 174.298 0.376 RESID 40 (V): CA 60.322 60.322 61.139 -0.818 RESID 40 (V): CB 34.328 34.328 34.410 -0.082 RESID 40 (V): H 9.401 9.401 9.091 0.310 RESID 41 (V): N 129.778 129.778 128.262 1.516 RESID 41 (V): HA 3.976 3.976 4.101 -0.125 RESID 41 (V): C 179.340 179.340 176.848 2.492 RESID 41 (V): CA 63.698 63.698 61.862 1.836 RESID 41 (V): CB 30.943 30.943 30.483 0.460 RESID 41 (V): H 9.037 9.037 8.910 0.127 RESID 42 (L): N 130.014 130.014 130.095 -0.081 RESID 42 (L): HA 3.942 3.942 3.998 -0.056 RESID 42 (L): C 176.077 176.077 178.149 -2.072 RESID 42 (L): CA 58.613 58.613 58.204 0.409 RESID 42 (L): CB 40.702 40.702 40.347 0.354 RESID 42 (L): H 9.191 9.191 8.600 0.591 RESID 43 (S): N 109.688 109.688 111.377 -1.689 RESID 43 (S): HA 3.910 3.910 3.636 0.274 RESID 43 (S): C 175.364 175.364 175.569 -0.205 RESID 43 (S): CA 59.565 59.565 60.227 -0.662 RESID 43 (S): CB 61.202 61.202 62.936 -1.734 RESID 43 (S): H 6.970 6.970 7.957 -0.987 RESID 44 (T): N 110.354 110.354 114.045 -3.691 RESID 44 (T): HA 4.501 4.501 4.215 0.286 RESID 44 (T): C 173.394 173.394 174.661 -1.267 RESID 44 (T): CA 62.031 62.031 63.548 -1.517 RESID 44 (T): CB 69.800 69.800 68.666 1.134 RESID 44 (T): H 7.654 7.654 7.515 0.139 RESID 45 (I): N 120.858 120.858 123.147 -2.289 RESID 45 (I): HA 4.303 4.303 4.250 0.053 RESID 45 (I): C 173.755 173.755 175.881 -2.126 RESID 45 (I): CA 57.813 57.813 60.146 -2.333 RESID 45 (I): CB 36.420 36.420 36.900 -0.480 RESID 45 (I): H 7.092 7.092 7.361 -0.269 RESID 46 (D): N 126.504 126.504 128.941 -2.437 RESID 46 (D): HA 4.711 4.711 4.455 0.256 RESID 46 (D): C 175.349 175.349 175.733 -0.384 RESID 46 (D): CA 54.768 54.768 57.051 -2.283 RESID 46 (D): CB 44.576 44.576 42.222 2.354 RESID 46 (D): H 9.336 9.336 9.013 0.323 RESID 47 (K): N 111.972 111.972 115.042 -3.070 RESID 47 (K): HA 4.777 4.777 4.645 0.132 RESID 47 (K): C 172.777 172.777 174.007 -1.230 RESID 47 (K): CA 54.606 54.606 54.903 -0.297 RESID 47 (K): CB 36.723 36.723 36.499 0.224 RESID 47 (K): H 7.548 7.548 7.730 -0.182 RESID 48 (L): N 123.104 123.104 121.239 1.865 RESID 48 (L): HA 5.144 5.144 5.358 -0.214 RESID 48 (L): C 174.786 174.786 175.049 -0.263 RESID 48 (L): CA 53.158 53.158 53.236 -0.078 RESID 48 (L): CB 45.152 45.152 45.402 -0.250 RESID 48 (L): H 8.943 8.943 8.336 0.607 RESID 49 (Q): N 121.369 121.369 121.814 -0.445 RESID 49 (Q): HA 5.300 5.300 4.777 0.523 RESID 49 (Q): C 174.555 174.555 174.050 0.505 RESID 49 (Q): CA 53.453 53.453 53.484 -0.031 RESID 49 (Q): CB 33.725 33.725 33.433 0.292 RESID 49 (Q): H 9.206 9.206 8.975 0.231 RESID 50 (A): N 122.404 122.404 123.348 -0.944 RESID 50 (A): HA 5.744 5.744 5.405 0.339 RESID 50 (A): C 176.893 176.893 176.549 0.344 RESID 50 (A): CA 50.451 50.451 51.465 -1.014 RESID 50 (A): CB 24.228 24.228 22.054 2.174 RESID 50 (A): H 9.183 9.183 8.478 0.705 RESID 51 (T): N 112.947 112.947 116.057 -3.110 RESID 51 (T): HA 4.551 4.551 4.364 0.187 RESID 51 (T): CA 59.100 59.100 61.600 -2.500 RESID 51 (T): CB 67.909 67.909 68.682 -0.773 RESID 51 (T): H 8.251 8.251 8.583 -0.332 RESID 52 (P): HA 4.528 4.528 4.445 0.083 RESID 52 (P): C 178.237 178.237 177.436 0.801 RESID 52 (P): CA 62.403 62.403 62.669 -0.266 RESID 52 (P): CB 32.651 32.651 32.139 0.512 RESID 53 (A): N 125.719 125.719 122.734 2.985 RESID 53 (A): HA 4.046 4.046 4.085 -0.039 RESID 53 (A): C 177.483 177.483 178.378 -0.895 RESID 53 (A): CA 54.810 54.810 54.394 0.416 RESID 53 (A): CB 18.059 18.059 18.476 -0.417 RESID 53 (A): H 8.977 8.977 8.512 0.465 RESID 54 (S): N 107.182 107.182 112.409 -5.227 RESID 54 (S): HA 4.243 4.243 4.355 -0.112 RESID 54 (S): C 174.749 174.749 174.854 -0.105 RESID 54 (S): CA 58.017 58.017 59.145 -1.129 RESID 54 (S): CB 62.948 62.948 63.262 -0.314 RESID 54 (S): H 7.580 7.580 8.137 -0.557 RESID 55 (S): N 117.153 117.153 118.085 -0.932 RESID 55 (S): HA 4.475 4.475 4.406 0.069 RESID 55 (S): C 174.748 174.748 175.027 -0.279 RESID 55 (S): CA 57.377 57.377 58.746 -1.369 RESID 55 (S): CB 63.926 63.926 64.216 -0.290 RESID 55 (S): H 7.638 7.638 7.580 0.058 RESID 56 (E): N 124.695 124.695 125.293 -0.598 RESID 56 (E): HA 4.158 4.158 4.275 -0.117 RESID 56 (E): C 177.700 177.700 176.778 0.922 RESID 56 (E): CA 57.709 57.709 57.347 0.362 RESID 56 (E): CB 29.609 29.609 29.873 -0.264 RESID 56 (E): H 8.849 8.849 8.766 0.083 RESID 57 (K): N 119.271 119.271 118.613 0.658 RESID 57 (K): HA 4.279 4.279 4.777 -0.498 RESID 57 (K): C 175.724 175.724 175.724 0.000 RESID 57 (K): CA 55.936 55.936 54.370 1.565 RESID 57 (K): CB 33.696 33.696 34.136 -0.440 RESID 57 (K): H 8.131 8.131 7.762 0.369 RESID 58 (M): N 123.812 123.812 118.330 5.482 RESID 58 (M): HA 4.300 4.300 5.160 -0.860 RESID 58 (M): C 173.986 173.986 175.200 -1.214 RESID 58 (M): CA 55.182 55.182 54.607 0.575 RESID 58 (M): CB 35.153 35.153 34.337 0.816 RESID 58 (M): H 8.852 8.852 8.828 0.024 RESID 59 (M): N 120.577 120.577 121.410 -0.833 RESID 59 (M): HA 5.867 5.867 5.058 0.809 RESID 59 (M): C 174.295 174.295 173.786 0.509 RESID 59 (M): CA 54.993 54.993 55.673 -0.680 RESID 59 (M): CB 39.392 39.392 38.078 1.314 RESID 59 (M): H 8.398 8.398 8.635 -0.237 RESID 60 (L): N 118.074 118.074 121.877 -3.803 RESID 60 (L): HA 5.605 5.605 5.258 0.347 RESID 60 (L): C 175.431 175.431 175.409 0.022 RESID 60 (L): CA 53.228 53.228 53.723 -0.495 RESID 60 (L): CB 47.564 47.564 46.269 1.295 RESID 60 (L): H 9.111 9.111 9.208 -0.097 RESID 61 (R): N 121.153 121.153 122.637 -1.484 RESID 61 (R): HA 5.424 5.424 5.088 0.336 RESID 61 (R): C 173.401 173.401 174.539 -1.138 RESID 61 (R): CA 54.871 54.871 55.650 -0.779 RESID 61 (R): CB 35.008 35.008 33.494 1.514 RESID 61 (R): H 9.304 9.304 9.088 0.216 RESID 62 (L): N 126.808 126.808 129.410 -2.602 RESID 62 (L): HA 5.084 5.084 4.788 0.296 RESID 62 (L): C 175.411 175.411 175.790 -0.379 RESID 62 (L): CA 54.627 54.627 54.494 0.133 RESID 62 (L): CB 43.161 43.161 43.746 -0.585 RESID 62 (L): H 9.276 9.276 9.430 -0.154 RESID 63 (I): N 123.262 123.262 125.462 -2.200 RESID 63 (I): HA 4.629 4.629 4.258 0.371 RESID 63 (I): C 176.350 176.350 175.496 0.854 RESID 63 (I): CA 59.694 59.694 59.157 0.537 RESID 63 (I): CB 38.320 38.320 36.096 2.224 RESID 63 (I): H 8.953 8.953 9.199 -0.246 RESID 64 (G): N 115.430 115.430 115.418 0.012 RESID 64 (G): C 172.416 172.416 173.599 -1.183 RESID 64 (G): CA 45.534 45.534 44.296 1.238 RESID 64 (G): H 9.350 9.350 8.386 0.964 RESID 65 (K): N 119.208 119.208 122.730 -3.522 RESID 65 (K): HA 4.295 4.295 4.220 0.075 RESID 65 (K): C 177.456 177.456 176.662 0.794 RESID 65 (K): CA 56.530 56.530 56.540 -0.010 RESID 65 (K): CB 34.380 34.380 32.928 1.452 RESID 65 (K): H 8.333 8.333 8.494 -0.161 RESID 66 (V): N 122.256 122.256 122.601 -0.345 RESID 66 (V): HA 4.058 4.058 4.132 -0.074 RESID 66 (V): C 175.216 175.216 175.632 -0.416 RESID 66 (V): CA 62.123 62.123 61.401 0.723 RESID 66 (V): CB 33.178 33.178 33.936 -0.758 RESID 66 (V): H 8.641 8.641 8.283 0.358 RESID 67 (D): N 125.523 125.523 126.048 -0.525 RESID 67 (D): HA 4.702 4.702 4.614 0.088 RESID 67 (D): C 176.603 176.603 176.194 0.409 RESID 67 (D): CA 53.140 53.140 54.002 -0.862 RESID 67 (D): CB 40.986 40.986 39.295 1.691 RESID 67 (D): H 8.449 8.449 8.582 -0.133 RESID 68 (E): N 124.359 124.359 121.792 2.567 RESID 68 (E): HA 4.090 4.090 4.199 -0.109 RESID 68 (E): C 177.363 177.363 177.348 0.015 RESID 68 (E): CA 57.723 57.723 57.087 0.637 RESID 68 (E): CB 29.524 29.524 29.200 0.324 RESID 68 (E): H 8.744 8.744 8.160 0.584 RESID 69 (S): N 115.431 115.431 115.042 0.389 RESID 69 (S): HA 4.323 4.323 4.320 0.003 RESID 69 (S): C 175.174 175.174 174.542 0.632 RESID 69 (S): CA 60.092 60.092 59.892 0.200 RESID 69 (S): CB 63.269 63.269 63.420 -0.151 RESID 69 (S): H 8.489 8.489 8.033 0.456 RESID 70 (K): N 121.620 121.620 121.028 0.592 RESID 70 (K): HA 4.402 4.402 4.580 -0.178 RESID 70 (K): C 176.113 176.113 175.138 0.975 RESID 70 (K): CA 55.327 55.327 54.909 0.418 RESID 70 (K): CB 32.469 32.469 32.220 0.249 RESID 70 (K): H 7.674 7.674 7.398 0.276 RESID 71 (K): N 120.790 120.790 122.134 -1.344 RESID 71 (K): HA 4.401 4.401 4.233 0.168 RESID 71 (K): C 176.082 176.082 176.329 -0.247 RESID 71 (K): CA 56.618 56.618 56.021 0.597 RESID 71 (K): CB 33.219 33.219 32.898 0.321 RESID 71 (K): H 7.706 7.706 8.310 -0.604 RESID 72 (R): N 121.972 121.972 121.325 0.647 RESID 72 (R): HA 4.585 4.585 4.212 0.373 RESID 72 (R): C 175.131 175.131 176.414 -1.283 RESID 72 (R): CA 54.971 54.971 55.709 -0.737 RESID 72 (R): CB 32.338 32.338 31.024 1.314 RESID 72 (R): H 8.414 8.414 8.290 0.124 RESID 73 (K): N 121.176 121.176 119.879 1.297 RESID 73 (K): HA 4.915 4.915 4.554 0.361 RESID 73 (K): C 176.935 176.935 175.368 1.567 RESID 73 (K): CA 55.273 55.273 54.883 0.390 RESID 73 (K): CB 34.561 34.561 34.256 0.305 RESID 73 (K): H 8.386 8.386 8.326 0.060 RESID 74 (D): N 122.023 122.023 120.325 1.698 RESID 74 (D): HA 4.642 4.642 4.699 -0.057 RESID 74 (D): C 177.387 177.387 177.629 -0.242 RESID 74 (D): CA 52.817 52.817 52.684 0.133 RESID 74 (D): CB 40.969 40.969 42.794 -1.825 RESID 74 (D): H 8.575 8.575 8.461 0.114 RESID 75 (N): N 116.185 116.185 118.140 -1.955 RESID 75 (N): HA 4.527 4.527 4.511 0.016 RESID 75 (N): C 175.911 175.911 175.838 0.073 RESID 75 (N): CA 54.797 54.797 55.495 -0.698 RESID 75 (N): CB 38.208 38.208 38.244 -0.036 RESID 75 (N): H 8.419 8.419 8.718 -0.299 RESID 76 (E): N 118.907 118.907 117.637 1.270 RESID 76 (E): HA 4.378 4.378 4.446 -0.068 RESID 76 (E): C 176.475 176.475 176.553 -0.078 RESID 76 (E): CA 56.177 56.177 55.984 0.193 RESID 76 (E): CB 30.076 30.076 30.118 -0.042 RESID 76 (E): H 8.154 8.154 7.966 0.188 RESID 77 (G): N 108.004 108.004 108.650 -0.646 RESID 77 (G): C 174.155 174.155 174.423 -0.268 RESID 77 (G): CA 45.230 45.230 45.123 0.107 RESID 77 (G): H 8.094 8.094 7.852 0.242 RESID 78 (N): N 119.879 119.879 118.640 1.239 RESID 78 (N): HA 4.723 4.723 4.465 0.258 RESID 78 (N): C 174.939 174.939 175.048 -0.109 RESID 78 (N): CA 52.930 52.930 54.562 -1.632 RESID 78 (N): CB 39.047 39.047 38.781 0.266 RESID 78 (N): H 8.560 8.560 8.337 0.223 RESID 79 (E): N 121.609 121.609 114.211 7.398 RESID 79 (E): HA 4.475 4.475 4.156 0.319 RESID 79 (E): C 176.208 176.208 174.842 1.366 RESID 79 (E): CA 56.618 56.618 56.522 0.096 RESID 79 (E): CB 30.573 30.573 29.838 0.735 RESID 79 (E): H 8.679 8.679 8.017 0.662 RESID 80 (V): N 123.870 123.870 120.923 2.947 RESID 80 (V): HA 4.252 4.252 4.382 -0.130 RESID 80 (V): C 175.435 175.435 174.418 1.017 RESID 80 (V): CA 61.361 61.361 60.646 0.715 RESID 80 (V): CB 33.633 33.633 34.942 -1.309 RESID 80 (V): H 8.580 8.580 8.645 -0.065 RESID 81 (V): N 126.420 126.420 123.735 2.685 RESID 81 (V): HA 4.418 4.418 4.573 -0.155 RESID 81 (V): CA 59.626 59.626 58.202 1.424 RESID 81 (V): CB 33.062 33.062 32.134 0.928 RESID 81 (V): H 8.402 8.402 8.369 0.033 RESID 82 (P): HA 4.417 4.417 4.711 -0.294 RESID 82 (P): C 175.972 175.972 175.418 0.554 RESID 82 (P): CA 62.565 62.565 62.550 0.015 RESID 82 (P): CB 32.251 32.251 32.644 -0.393 RESID 83 (K): N 121.636 121.636 121.185 0.451 RESID 83 (K): HA 4.536 4.536 4.619 -0.083 RESID 83 (K): CA 53.798 53.798 54.480 -0.682 RESID 83 (K): CB 32.409 32.409 31.965 0.444 RESID 83 (K): H 8.294 8.294 8.297 -0.003 RESID 84 (P): HA 4.284 4.284 4.352 -0.068 RESID 84 (P): C 176.764 176.764 175.956 0.808 RESID 84 (P): CA 62.493 62.493 62.860 -0.367 RESID 84 (P): CB 32.655 32.655 32.266 0.389 RESID 85 (Q): N 121.416 121.416 121.851 -0.435 RESID 85 (Q): HA 4.132 4.132 4.199 -0.067 RESID 85 (Q): C 174.852 174.852 175.372 -0.520 RESID 85 (Q): CA 56.060 56.060 55.989 0.071 RESID 85 (Q): CB 29.855 29.855 28.203 1.652 RESID 85 (Q): H 8.452 8.452 8.601 -0.149 RESID 86 (R): N 120.936 120.936 124.418 -3.482 RESID 86 (R): HA 5.172 5.172 4.824 0.348 RESID 86 (R): C 174.992 174.992 175.426 -0.434 RESID 86 (R): CA 54.402 54.402 54.434 -0.032 RESID 86 (R): CB 33.429 33.429 33.271 0.158 RESID 86 (R): H 8.250 8.250 8.327 -0.077 RESID 87 (H): N 120.565 120.565 121.860 -1.295 RESID 87 (H): HA 4.709 4.709 4.759 -0.050 RESID 87 (H): C 173.682 173.682 173.514 0.168 RESID 87 (H): CA 54.309 54.309 54.709 -0.400 RESID 87 (H): CB 33.219 33.219 30.925 2.294 RESID 87 (H): H 8.640 8.640 9.069 -0.429 RESID 88 (M): N 126.604 126.604 124.927 1.677 RESID 88 (M): HA 5.314 5.314 4.966 0.348 RESID 88 (M): C 173.456 173.456 173.831 -0.375 RESID 88 (M): CA 54.846 54.846 54.499 0.347 RESID 88 (M): CB 35.530 35.530 34.124 1.406 RESID 88 (M): H 8.732 8.732 8.639 0.093 RESID 89 (F): N 122.330 122.330 125.714 -3.384 RESID 89 (F): HA 5.204 5.204 5.044 0.160 RESID 89 (F): C 174.358 174.358 175.041 -0.683 RESID 89 (F): CA 56.393 56.393 56.171 0.222 RESID 89 (F): CB 44.121 44.121 41.205 2.916 RESID 89 (F): H 9.010 9.010 8.795 0.215 RESID 90 (S): N 116.015 116.015 118.847 -2.832 RESID 90 (S): HA 5.688 5.688 4.725 0.963 RESID 90 (S): C 173.008 173.008 173.462 -0.454 RESID 90 (S): CA 56.662 56.662 58.847 -2.185 RESID 90 (S): CB 64.633 64.633 64.121 0.512 RESID 90 (S): H 8.668 8.668 8.922 -0.254 RESID 91 (F): N 120.694 120.694 122.406 -1.712 RESID 91 (F): HA 4.891 4.891 4.856 0.035 RESID 91 (F): C 174.404 174.404 176.072 -1.668 RESID 91 (F): CA 57.407 57.407 57.426 -0.019 RESID 91 (F): CB 43.362 43.362 42.419 0.943 RESID 91 (F): H 9.034 9.034 8.733 0.301 RESID 92 (N): N 115.828 115.828 115.758 0.070 RESID 92 (N): HA 5.091 5.091 4.856 0.235 RESID 92 (N): C 174.806 174.806 173.899 0.907 RESID 92 (N): CA 52.209 52.209 53.292 -1.083 RESID 92 (N): CB 39.968 39.968 40.613 -0.645 RESID 92 (N): H 9.124 9.124 9.126 -0.002 RESID 93 (N): N 118.291 118.291 117.349 0.942 RESID 93 (N): HA 4.896 4.896 4.814 0.082 RESID 93 (N): C 174.500 174.500 174.759 -0.259 RESID 93 (N): CA 52.983 52.983 52.175 0.808 RESID 93 (N): CB 41.935 41.935 39.876 2.059 RESID 93 (N): H 7.272 7.272 7.783 -0.511 RESID 94 (R): N 128.964 128.964 126.244 2.720 RESID 94 (R): HA 3.862 3.862 4.185 -0.323 RESID 94 (R): C 176.714 176.714 177.707 -0.993 RESID 94 (R): CA 59.161 59.161 58.792 0.369 RESID 94 (R): CB 30.096 30.096 30.290 -0.194 RESID 94 (R): H 9.319 9.319 8.861 0.458 RESID 95 (T): N 115.620 115.620 117.155 -1.535 RESID 95 (T): HA 4.022 4.022 4.087 -0.065 RESID 95 (T): C 176.610 176.610 176.109 0.501 RESID 95 (T): CA 66.333 66.333 67.088 -0.755 RESID 95 (T): CB 68.284 68.284 68.279 0.005 RESID 95 (T): H 7.997 7.997 8.648 -0.651 RESID 96 (V): N 121.797 121.797 121.870 -0.073 RESID 96 (V): HA 3.769 3.769 3.437 0.332 RESID 96 (V): C 177.458 177.458 177.297 0.161 RESID 96 (V): CA 66.023 66.023 66.960 -0.937 RESID 96 (V): CB 32.228 32.228 31.251 0.977 RESID 96 (V): H 7.590 7.590 8.124 -0.534 RESID 97 (M): N 117.351 117.351 116.493 0.858 RESID 97 (M): HA 2.326 2.326 3.625 -1.299 RESID 97 (M): C 177.129 177.129 177.746 -0.617 RESID 97 (M): CA 59.601 59.601 58.783 0.818 RESID 97 (M): CB 32.599 32.599 31.814 0.785 RESID 97 (M): H 7.324 7.324 8.021 -0.697 RESID 98 (D): N 118.005 118.005 120.662 -2.657 RESID 98 (D): HA 4.307 4.307 4.333 -0.026 RESID 98 (D): C 178.760 178.760 178.234 0.526 RESID 98 (D): CA 57.695 57.695 57.465 0.230 RESID 98 (D): CB 39.793 39.793 40.984 -1.191 RESID 98 (D): H 8.703 8.703 7.851 0.852 RESID 99 (N): N 120.289 120.289 118.726 1.563 RESID 99 (N): HA 4.475 4.475 4.520 -0.045 RESID 99 (N): C 178.049 178.049 178.047 0.002 RESID 99 (N): CA 56.120 56.120 55.825 0.295 RESID 99 (N): CB 38.484 38.484 38.367 0.117 RESID 99 (N): H 8.102 8.102 8.009 0.093 RESID 100 (I): N 121.008 121.008 121.860 -0.852 RESID 100 (I): HA 3.632 3.632 3.871 -0.239 RESID 100 (I): C 177.363 177.363 178.055 -0.692 RESID 100 (I): CA 62.735 62.735 64.456 -1.721 RESID 100 (I): CB 35.716 35.716 36.912 -1.196 RESID 100 (I): H 8.029 8.029 8.628 -0.599 RESID 101 (K): N 120.688 120.688 120.872 -0.184 RESID 101 (K): HA 3.660 3.660 3.962 -0.302 RESID 101 (K): C 177.135 177.135 178.824 -1.689 RESID 101 (K): CA 60.407 60.407 60.098 0.309 RESID 101 (K): CB 32.896 32.896 32.590 0.306 RESID 101 (K): H 8.905 8.905 8.391 0.514 RESID 102 (M): N 116.315 116.315 115.502 0.813 RESID 102 (M): HA 4.217 4.217 4.408 -0.191 RESID 102 (M): C 178.914 178.914 178.424 0.490 RESID 102 (M): CA 58.524 58.524 58.035 0.488 RESID 102 (M): CB 32.514 32.514 31.769 0.745 RESID 102 (M): H 8.051 8.051 8.014 0.037 RESID 103 (T): N 118.115 118.115 118.540 -0.425 RESID 103 (T): HA 4.072 4.072 3.860 0.212 RESID 103 (T): C 176.381 176.381 176.564 -0.183 RESID 103 (T): CA 66.307 66.307 66.915 -0.608 RESID 103 (T): CB 67.872 67.872 68.749 -0.877 RESID 103 (T): H 7.707 7.707 7.560 0.147 RESID 104 (L): N 119.344 119.344 121.793 -2.449 RESID 104 (L): HA 3.867 3.867 3.952 -0.085 RESID 104 (L): C 178.001 178.001 178.912 -0.911 RESID 104 (L): CA 58.007 58.007 58.312 -0.305 RESID 104 (L): CB 42.747 42.747 41.674 1.073 RESID 104 (L): H 8.535 8.535 8.115 0.420 RESID 105 (Q): N 118.941 118.941 117.263 1.678 RESID 105 (Q): HA 3.921 3.921 3.931 -0.010 RESID 105 (Q): C 178.769 178.769 178.782 -0.013 RESID 105 (Q): CA 59.332 59.332 59.156 0.176 RESID 105 (Q): CB 28.215 28.215 28.181 0.034 RESID 105 (Q): H 8.671 8.671 8.368 0.303 RESID 106 (Q): N 118.101 118.101 118.646 -0.545 RESID 106 (Q): HA 4.001 4.001 4.102 -0.101 RESID 106 (Q): C 178.531 178.531 178.681 -0.150 RESID 106 (Q): CA 58.720 58.720 58.668 0.052 RESID 106 (Q): CB 28.497 28.497 28.416 0.081 RESID 106 (Q): H 7.584 7.584 7.672 -0.088 RESID 107 (I): N 120.124 120.124 119.546 0.578 RESID 107 (I): HA 3.468 3.468 3.803 -0.335 RESID 107 (I): C 177.495 177.495 178.074 -0.579 RESID 107 (I): CA 65.381 65.381 64.779 0.602 RESID 107 (I): CB 39.171 39.171 38.151 1.020 RESID 107 (I): H 7.810 7.810 7.896 -0.086 RESID 108 (I): N 117.537 117.537 119.722 -2.185 RESID 108 (I): HA 3.779 3.779 3.811 -0.032 RESID 108 (I): C 179.098 179.098 179.119 -0.021 RESID 108 (I): CA 65.498 65.498 65.227 0.271 RESID 108 (I): CB 38.179 38.179 37.662 0.517 RESID 108 (I): H 8.760 8.760 8.347 0.413 RESID 109 (S): N 114.087 114.087 115.310 -1.223 RESID 109 (S): HA 4.195 4.195 4.101 0.094 RESID 109 (S): C 176.243 176.243 175.749 0.494 RESID 109 (S): CA 61.703 61.703 61.657 0.046 RESID 109 (S): CB 62.813 62.813 63.040 -0.227 RESID 109 (S): H 7.846 7.846 8.344 -0.498 RESID 110 (R): N 121.134 121.134 120.532 0.602 RESID 110 (R): HA 4.134 4.134 4.123 0.011 RESID 110 (R): C 178.622 178.622 177.443 1.179 RESID 110 (R): CA 58.494 58.494 58.376 0.118 RESID 110 (R): CB 29.869 29.869 30.201 -0.332 RESID 110 (R): H 7.529 7.529 7.546 -0.017 RESID 111 (Y): N 117.237 117.237 115.851 1.386 RESID 111 (Y): HA 4.750 4.750 4.569 0.181 RESID 111 (Y): C 177.148 177.148 175.609 1.539 RESID 111 (Y): CA 57.885 57.885 59.799 -1.914 RESID 111 (Y): CB 37.510 37.510 39.508 -1.998 RESID 111 (Y): H 7.495 7.495 8.257 -0.762 RESID 112 (K): N 120.835 120.835 119.158 1.677 RESID 112 (K): HA 4.324 4.324 4.201 0.123 RESID 112 (K): C 177.413 177.413 178.726 -1.313 RESID 112 (K): CA 57.658 57.658 58.196 -0.538 RESID 112 (K): CB 32.803 32.803 32.349 0.454 RESID 112 (K): H 7.779 7.779 7.532 0.247 RESID 113 (D): N 120.460 120.460 119.939 0.521 RESID 113 (D): HA 4.628 4.628 4.468 0.160 RESID 113 (D): C 176.557 176.557 176.441 0.116 RESID 113 (D): CA 54.538 54.538 56.194 -1.656 RESID 113 (D): CB 41.120 41.120 40.859 0.261 RESID 113 (D): H 8.220 8.220 7.990 0.230 RESID 114 (A): N 123.641 123.641 120.012 3.629 RESID 114 (A): HA 4.340 4.340 4.528 -0.188 RESID 114 (A): C 177.969 177.969 176.380 1.589 RESID 114 (A): CA 52.968 52.968 51.374 1.594 RESID 114 (A): CB 19.190 19.190 18.903 0.287 RESID 114 (A): H 8.021 8.021 7.917 0.104 N HA C CA CB H RESID 3 (H): ----- -0.021 -0.355 -0.236 1.460 ----- RESID 4 (S): 1.450 0.249 0.759 -0.363 -0.617 0.325 RESID 5 (G): 0.764 ----- -1.349 -0.276 ----- -0.475 RESID 6 (A): 1.752 0.313 0.493 0.271 -0.285 0.020 RESID 7 (A): -6.464 -0.295 0.154 1.999 1.969 0.938 RESID 8 (I): 4.713 -0.179 0.717 -0.738 -0.099 0.249 RESID 9 (F): 0.980 -0.287 -0.524 -0.166 -1.275 -0.418 RESID 10 (E): -1.026 -0.498 -0.362 0.113 -0.906 0.147 RESID 11 (K): -5.666 -0.541 0.095 1.355 -0.766 -0.352 RESID 12 (V): 3.415 0.062 0.425 1.490 -0.029 0.765 RESID 13 (S): -2.016 -0.010 0.544 1.099 0.364 -0.034 RESID 14 (G): -3.577 ----- -0.187 2.439 ----- -0.865 RESID 15 (I): 4.170 0.389 0.993 0.420 -0.120 0.429 RESID 16 (I): 3.827 0.278 -0.694 0.263 -0.211 0.483 RESID 17 (A): -3.267 0.010 -0.267 1.014 0.463 0.251 RESID 18 (I): -3.763 0.272 -1.094 -0.574 1.240 0.321 RESID 19 (N): 0.528 0.060 0.658 -0.311 -2.365 0.194 RESID 20 (E): -2.982 0.129 1.356 -0.290 1.077 0.230 RESID 21 (D): -0.833 -0.008 -0.163 1.601 -1.145 0.243 RESID 22 (V): -7.103 0.051 -1.901 -1.930 -0.109 -0.631 RESID 23 (S): -4.283 0.226 ----- -3.862 2.554 -0.293 RESID 24 (P): ----- 0.519 -1.898 -0.621 3.034 ----- RESID 25 (A): -6.797 0.509 -0.994 -0.949 1.192 -0.571 RESID 26 (E): -6.743 -0.398 -0.665 -0.182 0.285 -0.298 RESID 27 (L): -0.402 -0.071 -0.522 0.467 0.836 -0.159 RESID 28 (T): -0.587 0.433 -0.575 -1.295 1.867 0.524 RESID 29 (W): -2.724 0.292 -0.772 -0.472 1.207 0.007 RESID 30 (R): -3.413 -0.013 -0.566 -0.337 0.764 -1.234 RESID 31 (S): -5.082 0.746 1.658 -1.979 0.971 -0.706 RESID 32 (T): 0.296 -0.064 -0.091 -0.475 -0.504 0.351 RESID 33 (D): -0.793 0.142 -0.340 0.155 -0.049 -0.027 RESID 34 (G): 1.567 ----- -1.141 0.009 ----- 0.100 RESID 35 (D): -2.824 -0.032 -1.159 -0.656 -0.612 -0.315 RESID 36 (K): 0.905 0.272 -0.582 -0.859 1.853 -0.168 RESID 37 (V): -0.965 -0.016 -0.151 -1.011 2.208 0.036 RESID 38 (H): -2.636 0.039 -0.554 1.284 1.478 -0.055 RESID 39 (T): 1.469 0.141 -0.510 -0.681 0.870 -0.023 RESID 40 (V): -0.246 -0.127 0.376 -0.818 -0.082 0.310 RESID 41 (V): 1.516 -0.125 2.492 1.836 0.460 0.127 RESID 42 (L): -0.081 -0.056 -2.072 0.409 0.354 0.591 RESID 43 (S): -1.689 0.274 -0.205 -0.662 -1.734 -0.987 RESID 44 (T): -3.691 0.286 -1.267 -1.517 1.134 0.139 RESID 45 (I): -2.289 0.053 -2.126 -2.333 -0.480 -0.269 RESID 46 (D): -2.437 0.256 -0.384 -2.283 2.354 0.323 RESID 47 (K): -3.070 0.132 -1.230 -0.297 0.224 -0.182 RESID 48 (L): 1.865 -0.214 -0.263 -0.078 -0.250 0.607 RESID 49 (Q): -0.445 0.523 0.505 -0.031 0.292 0.231 RESID 50 (A): -0.944 0.339 0.344 -1.014 2.174 0.705 RESID 51 (T): -3.110 0.187 ----- -2.500 -0.773 -0.332 RESID 52 (P): ----- 0.083 0.801 -0.266 0.512 ----- RESID 53 (A): 2.985 -0.039 -0.895 0.416 -0.417 0.465 RESID 54 (S): -5.227 -0.112 -0.105 -1.129 -0.314 -0.557 RESID 55 (S): -0.932 0.069 -0.279 -1.369 -0.290 0.058 RESID 56 (E): -0.598 -0.117 0.922 0.362 -0.264 0.083 RESID 57 (K): 0.658 -0.498 0.000 1.565 -0.440 0.369 RESID 58 (M): 5.482 -0.860 -1.214 0.575 0.816 0.024 RESID 59 (M): -0.833 0.809 0.509 -0.680 1.314 -0.237 RESID 60 (L): -3.803 0.347 0.022 -0.495 1.295 -0.097 RESID 61 (R): -1.484 0.336 -1.138 -0.779 1.514 0.216 RESID 62 (L): -2.602 0.296 -0.379 0.133 -0.585 -0.154 RESID 63 (I): -2.200 0.371 0.854 0.537 2.224 -0.246 RESID 64 (G): 0.012 ----- -1.183 1.238 ----- 0.964 RESID 65 (K): -3.522 0.075 0.794 -0.010 1.452 -0.161 RESID 66 (V): -0.345 -0.074 -0.416 0.723 -0.758 0.358 RESID 67 (D): -0.525 0.088 0.409 -0.862 1.691 -0.133 RESID 68 (E): 2.567 -0.109 0.015 0.637 0.324 0.584 RESID 69 (S): 0.389 0.003 0.632 0.200 -0.151 0.456 RESID 70 (K): 0.592 -0.178 0.975 0.418 0.249 0.276 RESID 71 (K): -1.344 0.168 -0.247 0.597 0.321 -0.604 RESID 72 (R): 0.647 0.373 -1.283 -0.737 1.314 0.124 RESID 73 (K): 1.297 0.361 1.567 0.390 0.305 0.060 RESID 74 (D): 1.698 -0.057 -0.242 0.133 -1.825 0.114 RESID 75 (N): -1.955 0.016 0.073 -0.698 -0.036 -0.299 RESID 76 (E): 1.270 -0.068 -0.078 0.193 -0.042 0.188 RESID 77 (G): -0.646 ----- -0.268 0.107 ----- 0.242 RESID 78 (N): 1.239 0.258 -0.109 -1.632 0.266 0.223 RESID 79 (E): 7.398 0.319 1.366 0.096 0.735 0.662 RESID 80 (V): 2.947 -0.130 1.017 0.715 -1.309 -0.065 RESID 81 (V): 2.685 -0.155 ----- 1.424 0.928 0.033 RESID 82 (P): ----- -0.294 0.554 0.015 -0.393 ----- RESID 83 (K): 0.451 -0.083 ----- -0.682 0.444 -0.003 RESID 84 (P): ----- -0.068 0.808 -0.367 0.389 ----- RESID 85 (Q): -0.435 -0.067 -0.520 0.071 1.652 -0.149 RESID 86 (R): -3.482 0.348 -0.434 -0.032 0.158 -0.077 RESID 87 (H): -1.295 -0.050 0.168 -0.400 2.294 -0.429 RESID 88 (M): 1.677 0.348 -0.375 0.347 1.406 0.093 RESID 89 (F): -3.384 0.160 -0.683 0.222 2.916 0.215 RESID 90 (S): -2.832 0.963 -0.454 -2.185 0.512 -0.254 RESID 91 (F): -1.712 0.035 -1.668 -0.019 0.943 0.301 RESID 92 (N): 0.070 0.235 0.907 -1.083 -0.645 -0.002 RESID 93 (N): 0.942 0.082 -0.259 0.808 2.059 -0.511 RESID 94 (R): 2.720 -0.323 -0.993 0.369 -0.194 0.458 RESID 95 (T): -1.535 -0.065 0.501 -0.755 0.005 -0.651 RESID 96 (V): -0.073 0.332 0.161 -0.937 0.977 -0.534 RESID 97 (M): 0.858 -1.299 -0.617 0.818 0.785 -0.697 RESID 98 (D): -2.657 -0.026 0.526 0.230 -1.191 0.852 RESID 99 (N): 1.563 -0.045 0.002 0.295 0.117 0.093 RESID 100 (I): -0.852 -0.239 -0.692 -1.721 -1.196 -0.599 RESID 101 (K): -0.184 -0.302 -1.689 0.309 0.306 0.514 RESID 102 (M): 0.813 -0.191 0.490 0.488 0.745 0.037 RESID 103 (T): -0.425 0.212 -0.183 -0.608 -0.877 0.147 RESID 104 (L): -2.449 -0.085 -0.911 -0.305 1.073 0.420 RESID 105 (Q): 1.678 -0.010 -0.013 0.176 0.034 0.303 RESID 106 (Q): -0.545 -0.101 -0.150 0.052 0.081 -0.088 RESID 107 (I): 0.578 -0.335 -0.579 0.602 1.020 -0.086 RESID 108 (I): -2.185 -0.032 -0.021 0.271 0.517 0.413 RESID 109 (S): -1.223 0.094 0.494 0.046 -0.227 -0.498 RESID 110 (R): 0.602 0.011 1.179 0.118 -0.332 -0.017 RESID 111 (Y): 1.386 0.181 1.539 -1.914 -1.998 -0.762 RESID 112 (K): 1.677 0.123 -1.313 -0.538 0.454 0.247 RESID 113 (D): 0.521 0.160 0.116 -1.656 0.261 0.230 RESID 114 (A): 3.629 -0.188 1.589 1.594 0.287 0.104 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 108 Average Difference: 0.609 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 118 Average Difference: -0.055 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 108 Average Difference: 0.128 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 113 Average Difference: 0.183 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 108 Average Difference: -0.400 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 108 Average Difference: -0.015 +/- 0.419 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 114.285 -1.065 RESID 2 (S): HA 4.409 4.409 4.792 -0.383 RESID 2 (S): CA 58.565 58.565 58.642 -0.077 RESID 2 (S): CB 63.414 63.414 64.432 -1.018 RESID 2 (S): H 8.081 8.081 8.569 -0.488 RESID 3 (H): HA 4.681 4.681 4.893 -0.212 RESID 3 (H): C 173.780 173.780 173.646 0.134 RESID 3 (H): CA 56.289 56.289 55.555 0.734 RESID 3 (H): CB 31.190 31.190 29.168 2.022 RESID 4 (S): N 113.484 113.484 114.850 -1.366 RESID 4 (S): HA 5.505 5.505 5.276 0.229 RESID 4 (S): C 173.501 173.501 172.953 0.548 RESID 4 (S): CA 56.954 56.954 57.369 -0.415 RESID 4 (S): CB 65.891 65.891 65.906 -0.015 RESID 4 (S): H 7.847 7.847 7.480 0.367 RESID 5 (G): N 106.967 106.967 107.961 -0.994 RESID 5 (G): C 170.858 170.858 172.261 -1.403 RESID 5 (G): CA 45.450 45.450 45.597 -0.147 RESID 5 (G): H 8.372 8.372 8.777 -0.405 RESID 6 (A): N 125.195 125.195 123.689 1.506 RESID 6 (A): HA 4.959 4.959 4.433 0.526 RESID 6 (A): C 176.769 176.769 175.575 1.194 RESID 6 (A): CA 52.665 52.665 52.176 0.489 RESID 6 (A): CB 19.395 19.395 19.690 -0.295 RESID 6 (A): H 8.655 8.655 8.478 0.177 RESID 7 (A): N 119.996 119.996 124.086 -4.090 RESID 7 (A): HA 4.657 4.657 4.636 0.021 RESID 7 (A): C 176.641 176.641 175.760 0.881 RESID 7 (A): CA 51.664 51.664 50.136 1.528 RESID 7 (A): CB 24.062 24.062 22.083 1.979 RESID 7 (A): H 8.394 8.394 8.115 0.279 RESID 8 (I): N 125.532 125.532 121.566 3.966 RESID 8 (I): HA 4.983 4.983 5.001 -0.018 RESID 8 (I): C 175.220 175.220 174.547 0.673 RESID 8 (I): CA 59.884 59.884 60.487 -0.604 RESID 8 (I): CB 39.627 39.627 38.971 0.656 RESID 8 (I): H 9.386 9.386 9.023 0.363 RESID 9 (F): N 128.767 128.767 129.197 -0.430 RESID 9 (F): HA 4.300 4.300 4.834 -0.534 RESID 9 (F): C 173.883 173.883 174.721 -0.838 RESID 9 (F): CA 56.269 56.269 55.640 0.629 RESID 9 (F): CB 39.568 39.568 40.148 -0.580 RESID 9 (F): H 8.459 8.459 8.698 -0.239 RESID 10 (E): N 126.457 126.457 127.833 -1.376 RESID 10 (E): HA 3.189 3.189 3.680 -0.491 RESID 10 (E): C 175.160 175.160 175.177 -0.017 RESID 10 (E): CA 56.736 56.736 56.779 -0.043 RESID 10 (E): CB 26.787 26.787 27.026 -0.239 RESID 10 (E): H 8.781 8.781 8.765 0.016 RESID 11 (K): N 105.522 105.522 110.025 -4.503 RESID 11 (K): HA 3.392 3.392 3.913 -0.521 RESID 11 (K): C 175.487 175.487 175.177 0.310 RESID 11 (K): CA 58.485 58.485 57.570 0.915 RESID 11 (K): CB 30.123 30.123 31.235 -1.112 RESID 11 (K): H 7.943 7.943 8.348 -0.405 RESID 12 (V): N 123.689 123.689 121.502 2.187 RESID 12 (V): HA 4.410 4.410 4.338 0.072 RESID 12 (V): C 175.056 175.056 174.670 0.386 RESID 12 (V): CA 61.731 61.731 60.260 1.471 RESID 12 (V): CB 34.285 34.285 33.405 0.880 RESID 12 (V): H 7.928 7.928 7.246 0.682 RESID 13 (S): N 121.836 121.836 123.195 -1.359 RESID 13 (S): HA 4.622 4.622 4.575 0.047 RESID 13 (S): C 175.300 175.300 174.486 0.814 RESID 13 (S): CA 59.802 59.802 58.914 0.888 RESID 13 (S): CB 63.802 63.802 63.609 0.193 RESID 13 (S): H 8.876 8.876 8.841 0.035 RESID 14 (G): N 113.163 113.163 115.218 -2.055 RESID 14 (G): C 172.710 172.710 172.214 0.496 RESID 14 (G): CA 46.539 46.539 44.555 1.984 RESID 14 (G): H 8.293 8.293 9.022 -0.729 RESID 15 (I): N 123.187 123.187 118.860 4.327 RESID 15 (I): HA 4.816 4.816 4.329 0.487 RESID 15 (I): C 175.337 175.337 173.981 1.356 RESID 15 (I): CA 59.289 59.289 58.763 0.526 RESID 15 (I): CB 41.576 41.576 41.510 0.066 RESID 15 (I): H 8.312 8.312 8.011 0.301 RESID 16 (I): N 127.686 127.686 123.517 4.169 RESID 16 (I): HA 4.984 4.984 4.544 0.440 RESID 16 (I): C 173.174 173.174 173.819 -0.645 RESID 16 (I): CA 59.710 59.710 59.436 0.274 RESID 16 (I): CB 41.731 41.731 41.854 -0.123 RESID 16 (I): H 9.437 9.437 8.687 0.750 RESID 17 (A): N 127.685 127.685 131.031 -3.346 RESID 17 (A): HA 5.085 5.085 5.008 0.077 RESID 17 (A): C 176.150 176.150 176.452 -0.302 RESID 17 (A): CA 51.438 51.438 50.440 0.999 RESID 17 (A): CB 22.193 22.193 21.280 0.913 RESID 17 (A): H 8.967 8.967 8.502 0.465 RESID 18 (I): N 122.208 122.208 126.048 -3.840 RESID 18 (I): HA 4.605 4.605 4.319 0.286 RESID 18 (I): C 174.221 174.221 175.245 -1.024 RESID 18 (I): CA 60.623 60.623 61.120 -0.497 RESID 18 (I): CB 39.112 39.112 37.926 1.186 RESID 18 (I): H 8.671 8.671 8.356 0.315 RESID 19 (N): N 127.465 127.465 126.277 1.188 RESID 19 (N): HA 5.056 5.056 5.038 0.018 RESID 19 (N): C 174.699 174.699 174.232 0.467 RESID 19 (N): CA 51.628 51.628 51.758 -0.130 RESID 19 (N): CB 39.483 39.483 41.730 -2.247 RESID 19 (N): H 9.368 9.368 9.028 0.340 RESID 20 (E): N 121.531 121.531 125.096 -3.565 RESID 20 (E): HA 4.679 4.679 4.535 0.144 RESID 20 (E): C 176.086 176.086 174.661 1.425 RESID 20 (E): CA 55.821 55.821 56.225 -0.404 RESID 20 (E): CB 30.862 30.862 29.881 0.981 RESID 20 (E): H 9.037 9.037 8.768 0.269 RESID 21 (D): N 121.027 121.027 121.966 -0.939 RESID 21 (D): HA 4.617 4.617 4.644 -0.027 RESID 21 (D): C 175.619 175.619 175.735 -0.116 RESID 21 (D): CA 55.514 55.514 53.824 1.690 RESID 21 (D): CB 40.466 40.466 41.835 -1.369 RESID 21 (D): H 8.718 8.718 8.446 0.272 RESID 22 (V): N 112.994 112.994 119.788 -6.794 RESID 22 (V): HA 4.314 4.314 4.272 0.042 RESID 22 (V): C 173.348 173.348 175.598 -2.250 RESID 22 (V): CA 59.105 59.105 60.913 -1.808 RESID 22 (V): CB 33.997 33.997 33.129 0.868 RESID 22 (V): H 6.836 6.836 7.473 -0.637 RESID 23 (S): N 114.901 114.901 118.643 -3.742 RESID 23 (S): HA 4.727 4.727 4.576 0.151 RESID 23 (S): CA 53.980 53.980 57.982 -4.002 RESID 23 (S): CB 64.760 64.760 62.468 2.292 RESID 23 (S): H 8.037 8.037 8.351 -0.314 RESID 24 (P): HA 4.759 4.759 4.316 0.443 RESID 24 (P): C 174.725 174.725 176.339 -1.614 RESID 24 (P): CA 62.802 62.802 63.384 -0.582 RESID 24 (P): CB 34.717 34.717 31.684 3.033 RESID 25 (A): N 120.409 120.409 125.881 -5.472 RESID 25 (A): HA 4.505 4.505 4.008 0.497 RESID 25 (A): C 175.721 175.721 176.545 -0.824 RESID 25 (A): CA 52.529 52.529 53.408 -0.879 RESID 25 (A): CB 20.511 20.511 19.449 1.062 RESID 25 (A): H 7.976 7.976 8.239 -0.263 RESID 26 (E): N 115.349 115.349 124.508 -9.159 RESID 26 (E): HA 5.044 5.044 5.310 -0.266 RESID 26 (E): C 174.523 174.523 174.592 -0.069 RESID 26 (E): CA 54.015 54.015 54.190 -0.175 RESID 26 (E): CB 34.441 34.441 34.009 0.432 RESID 26 (E): H 7.847 7.847 8.248 -0.401 RESID 27 (L): N 124.629 124.629 127.615 -2.986 RESID 27 (L): HA 5.043 5.043 5.131 -0.088 RESID 27 (L): C 174.666 174.666 175.254 -0.588 RESID 27 (L): CA 53.724 53.724 53.213 0.511 RESID 27 (L): CB 45.693 45.693 45.215 0.478 RESID 27 (L): H 8.892 8.892 9.237 -0.345 RESID 28 (T): N 121.622 121.622 121.577 0.045 RESID 28 (T): HA 5.195 5.195 4.693 0.502 RESID 28 (T): C 172.580 172.580 172.982 -0.402 RESID 28 (T): CA 61.093 61.093 62.064 -0.971 RESID 28 (T): CB 71.437 71.437 70.055 1.383 RESID 28 (T): H 9.287 9.287 8.567 0.720 RESID 29 (W): N 128.858 128.858 131.324 -2.466 RESID 29 (W): HA 5.444 5.444 4.983 0.461 RESID 29 (W): C 173.841 173.841 174.440 -0.599 RESID 29 (W): CA 55.788 55.788 56.382 -0.594 RESID 29 (W): CB 32.170 32.170 30.724 1.446 RESID 29 (W): H 9.417 9.417 9.428 -0.011 RESID 30 (R): N 126.363 126.363 130.918 -4.555 RESID 30 (R): HA 4.821 4.821 4.861 -0.040 RESID 30 (R): C 174.691 174.691 175.126 -0.435 RESID 30 (R): CA 53.280 53.280 53.447 -0.167 RESID 30 (R): CB 33.787 33.787 32.879 0.908 RESID 30 (R): H 7.606 7.606 8.833 -1.227 RESID 31 (S): N 118.374 118.374 123.338 -4.964 RESID 31 (S): HA 4.474 4.474 3.665 0.809 RESID 31 (S): C 176.390 176.390 175.726 0.664 RESID 31 (S): CA 57.733 57.733 58.069 -0.336 RESID 31 (S): CB 64.241 64.241 63.486 0.755 RESID 31 (S): H 8.092 8.092 8.716 -0.624 RESID 32 (T): N 119.285 119.285 119.915 -0.630 RESID 32 (T): HA 3.847 3.847 3.742 0.105 RESID 32 (T): C 175.560 175.560 175.883 -0.323 RESID 32 (T): CA 66.124 66.124 66.953 -0.829 RESID 32 (T): CB 68.466 68.466 68.644 -0.178 RESID 32 (T): H 8.543 8.543 8.180 0.363 RESID 33 (D): N 117.266 117.266 119.505 -2.239 RESID 33 (D): HA 4.620 4.620 4.442 0.178 RESID 33 (D): C 177.018 177.018 176.988 0.030 RESID 33 (D): CA 54.339 54.339 54.726 -0.387 RESID 33 (D): CB 41.039 41.039 41.237 -0.198 RESID 33 (D): H 8.225 8.225 8.316 -0.091 RESID 34 (G): N 109.131 109.131 105.947 3.184 RESID 34 (G): C 173.706 173.706 174.690 -0.984 RESID 34 (G): CA 45.385 45.385 45.143 0.242 RESID 34 (G): H 7.927 7.927 7.786 0.141 RESID 35 (D): N 117.993 117.993 121.003 -3.010 RESID 35 (D): HA 4.510 4.510 4.706 -0.196 RESID 35 (D): C 175.306 175.306 175.727 -0.421 RESID 35 (D): CA 54.864 54.864 55.070 -0.206 RESID 35 (D): CB 41.079 41.079 42.150 -1.071 RESID 35 (D): H 8.254 8.254 8.262 -0.008 RESID 36 (K): N 120.358 120.358 120.665 -0.307 RESID 36 (K): HA 4.834 4.834 4.774 0.060 RESID 36 (K): C 174.470 174.470 174.397 0.073 RESID 36 (K): CA 55.514 55.514 55.628 -0.114 RESID 36 (K): CB 35.770 35.770 35.236 0.534 RESID 36 (K): H 7.762 7.762 8.135 -0.373 RESID 37 (V): N 121.764 121.764 126.342 -4.578 RESID 37 (V): HA 5.266 5.266 5.192 0.074 RESID 37 (V): C 175.070 175.070 174.724 0.346 RESID 37 (V): CA 60.287 60.287 61.099 -0.812 RESID 37 (V): CB 35.927 35.927 34.701 1.226 RESID 37 (V): H 8.541 8.541 8.728 -0.187 RESID 38 (H): N 126.146 126.146 129.068 -2.922 RESID 38 (H): HA 5.033 5.033 4.974 0.059 RESID 38 (H): C 173.255 173.255 173.847 -0.592 RESID 38 (H): CA 55.786 55.786 54.363 1.423 RESID 38 (H): CB 33.911 33.911 32.704 1.207 RESID 38 (H): H 9.657 9.657 9.694 -0.037 RESID 39 (T): N 124.391 124.391 122.912 1.479 RESID 39 (T): HA 5.156 5.156 4.815 0.341 RESID 39 (T): C 173.060 173.060 173.459 -0.399 RESID 39 (T): CA 61.560 61.560 62.414 -0.854 RESID 39 (T): CB 70.687 70.687 69.720 0.967 RESID 39 (T): H 8.409 8.409 8.502 -0.093 RESID 40 (V): N 125.985 125.985 124.872 1.113 RESID 40 (V): HA 3.942 3.942 4.108 -0.166 RESID 40 (V): C 174.674 174.674 174.205 0.469 RESID 40 (V): CA 60.322 60.322 60.568 -0.246 RESID 40 (V): CB 34.328 34.328 34.411 -0.083 RESID 40 (V): H 9.401 9.401 9.099 0.302 RESID 41 (V): N 129.778 129.778 128.917 0.861 RESID 41 (V): HA 3.976 3.976 4.127 -0.151 RESID 41 (V): C 179.340 179.340 176.856 2.484 RESID 41 (V): CA 63.698 63.698 61.752 1.946 RESID 41 (V): CB 30.943 30.943 30.700 0.243 RESID 41 (V): H 9.037 9.037 8.960 0.077 RESID 42 (L): N 130.014 130.014 130.053 -0.039 RESID 42 (L): HA 3.942 3.942 3.988 -0.046 RESID 42 (L): C 176.077 176.077 178.255 -2.178 RESID 42 (L): CA 58.613 58.613 58.334 0.279 RESID 42 (L): CB 40.702 40.702 40.446 0.256 RESID 42 (L): H 9.191 9.191 8.618 0.573 RESID 43 (S): N 109.688 109.688 111.405 -1.717 RESID 43 (S): HA 3.910 3.910 3.879 0.031 RESID 43 (S): C 175.364 175.364 174.932 0.432 RESID 43 (S): CA 59.565 59.565 59.998 -0.433 RESID 43 (S): CB 61.202 61.202 62.877 -1.675 RESID 43 (S): H 6.970 6.970 8.000 -1.030 RESID 44 (T): N 110.354 110.354 110.629 -0.275 RESID 44 (T): HA 4.501 4.501 4.253 0.248 RESID 44 (T): C 173.394 173.394 174.779 -1.385 RESID 44 (T): CA 62.031 62.031 62.769 -0.738 RESID 44 (T): CB 69.800 69.800 69.041 0.759 RESID 44 (T): H 7.654 7.654 7.503 0.151 RESID 45 (I): N 120.858 120.858 122.170 -1.312 RESID 45 (I): HA 4.303 4.303 4.321 -0.018 RESID 45 (I): C 173.755 173.755 175.206 -1.451 RESID 45 (I): CA 57.813 57.813 59.814 -2.001 RESID 45 (I): CB 36.420 36.420 37.234 -0.815 RESID 45 (I): H 7.092 7.092 7.303 -0.211 RESID 46 (D): N 126.504 126.504 127.559 -1.055 RESID 46 (D): HA 4.711 4.711 4.453 0.258 RESID 46 (D): C 175.349 175.349 175.742 -0.393 RESID 46 (D): CA 54.768 54.768 57.037 -2.269 RESID 46 (D): CB 44.576 44.576 42.406 2.170 RESID 46 (D): H 9.336 9.336 9.067 0.269 RESID 47 (K): N 111.972 111.972 114.820 -2.848 RESID 47 (K): HA 4.777 4.777 4.673 0.104 RESID 47 (K): C 172.777 172.777 173.986 -1.209 RESID 47 (K): CA 54.606 54.606 54.638 -0.032 RESID 47 (K): CB 36.723 36.723 36.040 0.683 RESID 47 (K): H 7.548 7.548 7.633 -0.085 RESID 48 (L): N 123.104 123.104 122.652 0.452 RESID 48 (L): HA 5.144 5.144 5.298 -0.154 RESID 48 (L): C 174.786 174.786 175.262 -0.476 RESID 48 (L): CA 53.158 53.158 52.902 0.256 RESID 48 (L): CB 45.152 45.152 45.703 -0.551 RESID 48 (L): H 8.943 8.943 8.421 0.522 RESID 49 (Q): N 121.369 121.369 121.446 -0.077 RESID 49 (Q): HA 5.300 5.300 4.738 0.562 RESID 49 (Q): C 174.555 174.555 173.925 0.630 RESID 49 (Q): CA 53.453 53.453 53.477 -0.024 RESID 49 (Q): CB 33.725 33.725 33.337 0.388 RESID 49 (Q): H 9.206 9.206 8.952 0.254 RESID 50 (A): N 122.404 122.404 122.889 -0.485 RESID 50 (A): HA 5.744 5.744 5.344 0.400 RESID 50 (A): C 176.893 176.893 176.296 0.597 RESID 50 (A): CA 50.451 50.451 51.285 -0.834 RESID 50 (A): CB 24.228 24.228 21.943 2.285 RESID 50 (A): H 9.183 9.183 8.388 0.795 RESID 51 (T): N 112.947 112.947 115.865 -2.918 RESID 51 (T): HA 4.551 4.551 4.353 0.198 RESID 51 (T): CA 59.100 59.100 61.184 -2.083 RESID 51 (T): CB 67.909 67.909 68.412 -0.503 RESID 51 (T): H 8.251 8.251 8.527 -0.276 RESID 52 (P): HA 4.528 4.528 4.481 0.047 RESID 52 (P): C 178.237 178.237 177.545 0.692 RESID 52 (P): CA 62.403 62.403 62.582 -0.179 RESID 52 (P): CB 32.651 32.651 32.677 -0.026 RESID 53 (A): N 125.719 125.719 121.915 3.804 RESID 53 (A): HA 4.046 4.046 4.141 -0.095 RESID 53 (A): C 177.483 177.483 178.210 -0.727 RESID 53 (A): CA 54.810 54.810 54.259 0.551 RESID 53 (A): CB 18.059 18.059 18.535 -0.476 RESID 53 (A): H 8.977 8.977 8.472 0.505 RESID 54 (S): N 107.182 107.182 111.412 -4.230 RESID 54 (S): HA 4.243 4.243 4.428 -0.185 RESID 54 (S): C 174.749 174.749 174.469 0.280 RESID 54 (S): CA 58.017 58.017 58.863 -0.846 RESID 54 (S): CB 62.948 62.948 63.250 -0.302 RESID 54 (S): H 7.580 7.580 8.150 -0.570 RESID 55 (S): N 117.153 117.153 116.599 0.554 RESID 55 (S): HA 4.475 4.475 4.493 -0.018 RESID 55 (S): C 174.748 174.748 174.671 0.077 RESID 55 (S): CA 57.377 57.377 57.507 -0.130 RESID 55 (S): CB 63.926 63.926 64.351 -0.425 RESID 55 (S): H 7.638 7.638 7.719 -0.081 RESID 56 (E): N 124.695 124.695 123.367 1.328 RESID 56 (E): HA 4.158 4.158 4.364 -0.206 RESID 56 (E): C 177.700 177.700 176.629 1.071 RESID 56 (E): CA 57.709 57.709 57.008 0.701 RESID 56 (E): CB 29.609 29.609 29.758 -0.148 RESID 56 (E): H 8.849 8.849 8.674 0.175 RESID 57 (K): N 119.271 119.271 119.055 0.216 RESID 57 (K): HA 4.279 4.279 4.757 -0.478 RESID 57 (K): C 175.724 175.724 175.886 -0.162 RESID 57 (K): CA 55.936 55.936 54.149 1.787 RESID 57 (K): CB 33.696 33.696 33.999 -0.303 RESID 57 (K): H 8.131 8.131 7.611 0.520 RESID 58 (M): N 123.812 123.812 117.897 5.915 RESID 58 (M): HA 4.300 4.300 4.865 -0.565 RESID 58 (M): C 173.986 173.986 175.007 -1.021 RESID 58 (M): CA 55.182 55.182 54.577 0.605 RESID 58 (M): CB 35.153 35.153 34.181 0.972 RESID 58 (M): H 8.852 8.852 8.665 0.187 RESID 59 (M): N 120.577 120.577 120.465 0.112 RESID 59 (M): HA 5.867 5.867 5.218 0.649 RESID 59 (M): C 174.295 174.295 173.661 0.634 RESID 59 (M): CA 54.993 54.993 55.668 -0.675 RESID 59 (M): CB 39.392 39.392 38.152 1.240 RESID 59 (M): H 8.398 8.398 8.464 -0.066 RESID 60 (L): N 118.074 118.074 121.275 -3.201 RESID 60 (L): HA 5.605 5.605 5.139 0.466 RESID 60 (L): C 175.431 175.431 175.575 -0.144 RESID 60 (L): CA 53.228 53.228 53.527 -0.299 RESID 60 (L): CB 47.564 47.564 46.104 1.460 RESID 60 (L): H 9.111 9.111 8.903 0.208 RESID 61 (R): N 121.153 121.153 121.458 -0.305 RESID 61 (R): HA 5.424 5.424 4.728 0.696 RESID 61 (R): C 173.401 173.401 174.249 -0.848 RESID 61 (R): CA 54.871 54.871 55.680 -0.809 RESID 61 (R): CB 35.008 35.008 33.332 1.676 RESID 61 (R): H 9.304 9.304 8.958 0.346 RESID 62 (L): N 126.808 126.808 129.121 -2.313 RESID 62 (L): HA 5.084 5.084 4.768 0.316 RESID 62 (L): C 175.411 175.411 175.721 -0.310 RESID 62 (L): CA 54.627 54.627 54.432 0.195 RESID 62 (L): CB 43.161 43.161 44.029 -0.868 RESID 62 (L): H 9.276 9.276 9.151 0.125 RESID 63 (I): N 123.262 123.262 125.312 -2.050 RESID 63 (I): HA 4.629 4.629 4.262 0.367 RESID 63 (I): C 176.350 176.350 175.463 0.887 RESID 63 (I): CA 59.694 59.694 58.828 0.866 RESID 63 (I): CB 38.320 38.320 36.010 2.310 RESID 63 (I): H 8.953 8.953 9.202 -0.249 RESID 64 (G): N 115.430 115.430 115.411 0.019 RESID 64 (G): C 172.416 172.416 173.744 -1.328 RESID 64 (G): CA 45.534 45.534 44.352 1.181 RESID 64 (G): H 9.350 9.350 8.107 1.243 RESID 65 (K): N 119.208 119.208 124.549 -5.341 RESID 65 (K): HA 4.295 4.295 4.178 0.117 RESID 65 (K): C 177.456 177.456 176.297 1.159 RESID 65 (K): CA 56.530 56.530 57.196 -0.666 RESID 65 (K): CB 34.380 34.380 32.731 1.649 RESID 65 (K): H 8.333 8.333 8.561 -0.228 RESID 66 (V): N 122.256 122.256 122.614 -0.358 RESID 66 (V): HA 4.058 4.058 4.166 -0.108 RESID 66 (V): C 175.216 175.216 175.696 -0.480 RESID 66 (V): CA 62.123 62.123 61.173 0.950 RESID 66 (V): CB 33.178 33.178 33.817 -0.639 RESID 66 (V): H 8.641 8.641 8.351 0.290 RESID 67 (D): N 125.523 125.523 125.607 -0.084 RESID 67 (D): HA 4.702 4.702 4.676 0.026 RESID 67 (D): C 176.603 176.603 175.671 0.932 RESID 67 (D): CA 53.140 53.140 53.584 -0.444 RESID 67 (D): CB 40.986 40.986 39.174 1.812 RESID 67 (D): H 8.449 8.449 8.631 -0.182 RESID 68 (E): N 124.359 124.359 121.960 2.399 RESID 68 (E): HA 4.090 4.090 4.162 -0.072 RESID 68 (E): C 177.363 177.363 177.584 -0.221 RESID 68 (E): CA 57.723 57.723 58.169 -0.446 RESID 68 (E): CB 29.524 29.524 30.315 -0.791 RESID 68 (E): H 8.744 8.744 7.794 0.950 RESID 69 (S): N 115.431 115.431 113.953 1.478 RESID 69 (S): HA 4.323 4.323 4.249 0.074 RESID 69 (S): C 175.174 175.174 174.842 0.332 RESID 69 (S): CA 60.092 60.092 60.197 -0.105 RESID 69 (S): CB 63.269 63.269 63.458 -0.189 RESID 69 (S): H 8.489 8.489 8.520 -0.031 RESID 70 (K): N 121.620 121.620 120.836 0.784 RESID 70 (K): HA 4.402 4.402 4.484 -0.082 RESID 70 (K): C 176.113 176.113 175.505 0.608 RESID 70 (K): CA 55.327 55.327 54.654 0.673 RESID 70 (K): CB 32.469 32.469 31.334 1.135 RESID 70 (K): H 7.674 7.674 8.073 -0.399 RESID 71 (K): N 120.790 120.790 124.161 -3.371 RESID 71 (K): HA 4.401 4.401 4.089 0.312 RESID 71 (K): C 176.082 176.082 177.421 -1.339 RESID 71 (K): CA 56.618 56.618 57.202 -0.584 RESID 71 (K): CB 33.219 33.219 32.562 0.657 RESID 71 (K): H 7.706 7.706 8.148 -0.442 RESID 72 (R): N 121.972 121.972 124.855 -2.883 RESID 72 (R): HA 4.585 4.585 4.296 0.289 RESID 72 (R): C 175.131 175.131 175.179 -0.048 RESID 72 (R): CA 54.971 54.971 56.327 -1.356 RESID 72 (R): CB 32.338 32.338 31.311 1.027 RESID 72 (R): H 8.414 8.414 8.275 0.139 RESID 73 (K): N 121.176 121.176 118.809 2.367 RESID 73 (K): HA 4.915 4.915 4.641 0.274 RESID 73 (K): C 176.935 176.935 174.754 2.181 RESID 73 (K): CA 55.273 55.273 54.862 0.411 RESID 73 (K): CB 34.561 34.561 34.455 0.106 RESID 73 (K): H 8.386 8.386 8.369 0.017 RESID 74 (D): N 122.023 122.023 119.209 2.814 RESID 74 (D): HA 4.642 4.642 4.645 -0.003 RESID 74 (D): C 177.387 177.387 178.085 -0.698 RESID 74 (D): CA 52.817 52.817 53.032 -0.215 RESID 74 (D): CB 40.969 40.969 42.502 -1.533 RESID 74 (D): H 8.575 8.575 8.533 0.042 RESID 75 (N): N 116.185 116.185 118.497 -2.312 RESID 75 (N): HA 4.527 4.527 4.482 0.045 RESID 75 (N): C 175.911 175.911 175.275 0.636 RESID 75 (N): CA 54.797 54.797 55.473 -0.676 RESID 75 (N): CB 38.208 38.208 38.153 0.055 RESID 75 (N): H 8.419 8.419 8.620 -0.201 RESID 76 (E): N 118.907 118.907 118.017 0.890 RESID 76 (E): HA 4.378 4.378 4.374 0.004 RESID 76 (E): C 176.475 176.475 176.390 0.085 RESID 76 (E): CA 56.177 56.177 55.937 0.240 RESID 76 (E): CB 30.076 30.076 29.424 0.652 RESID 76 (E): H 8.154 8.154 8.155 -0.001 RESID 77 (G): N 108.004 108.004 109.528 -1.524 RESID 77 (G): C 174.155 174.155 174.258 -0.103 RESID 77 (G): CA 45.230 45.230 45.576 -0.346 RESID 77 (G): H 8.094 8.094 7.818 0.276 RESID 78 (N): N 119.879 119.879 118.326 1.553 RESID 78 (N): HA 4.723 4.723 4.554 0.169 RESID 78 (N): C 174.939 174.939 175.437 -0.498 RESID 78 (N): CA 52.930 52.930 54.063 -1.133 RESID 78 (N): CB 39.047 39.047 38.877 0.170 RESID 78 (N): H 8.560 8.560 8.468 0.092 RESID 79 (E): N 121.609 121.609 117.262 4.347 RESID 79 (E): HA 4.475 4.475 4.792 -0.317 RESID 79 (E): C 176.208 176.208 174.581 1.627 RESID 79 (E): CA 56.618 56.618 55.974 0.644 RESID 79 (E): CB 30.573 30.573 31.721 -1.148 RESID 79 (E): H 8.679 8.679 8.166 0.513 RESID 80 (V): N 123.870 123.870 122.988 0.882 RESID 80 (V): HA 4.252 4.252 4.393 -0.141 RESID 80 (V): C 175.435 175.435 174.274 1.161 RESID 80 (V): CA 61.361 61.361 60.828 0.533 RESID 80 (V): CB 33.633 33.633 35.008 -1.375 RESID 80 (V): H 8.580 8.580 9.075 -0.495 RESID 81 (V): N 126.420 126.420 124.441 1.979 RESID 81 (V): HA 4.418 4.418 4.503 -0.085 RESID 81 (V): CA 59.626 59.626 57.865 1.761 RESID 81 (V): CB 33.062 33.062 32.520 0.541 RESID 81 (V): H 8.402 8.402 8.312 0.090 RESID 82 (P): HA 4.417 4.417 4.608 -0.191 RESID 82 (P): C 175.972 175.972 175.096 0.876 RESID 82 (P): CA 62.565 62.565 62.483 0.082 RESID 82 (P): CB 32.251 32.251 32.760 -0.508 RESID 83 (K): N 121.636 121.636 121.341 0.295 RESID 83 (K): HA 4.536 4.536 4.494 0.042 RESID 83 (K): CA 53.798 53.798 54.217 -0.419 RESID 83 (K): CB 32.409 32.409 32.578 -0.169 RESID 83 (K): H 8.294 8.294 8.316 -0.022 RESID 84 (P): HA 4.284 4.284 4.318 -0.034 RESID 84 (P): C 176.764 176.764 175.833 0.931 RESID 84 (P): CA 62.493 62.493 63.119 -0.626 RESID 84 (P): CB 32.655 32.655 31.985 0.669 RESID 85 (Q): N 121.416 121.416 123.366 -1.950 RESID 85 (Q): HA 4.132 4.132 4.146 -0.014 RESID 85 (Q): C 174.852 174.852 174.888 -0.036 RESID 85 (Q): CA 56.060 56.060 55.368 0.692 RESID 85 (Q): CB 29.855 29.855 28.239 1.616 RESID 85 (Q): H 8.452 8.452 8.594 -0.142 RESID 86 (R): N 120.936 120.936 125.406 -4.470 RESID 86 (R): HA 5.172 5.172 4.788 0.384 RESID 86 (R): C 174.992 174.992 175.731 -0.739 RESID 86 (R): CA 54.402 54.402 54.163 0.239 RESID 86 (R): CB 33.429 33.429 33.264 0.165 RESID 86 (R): H 8.250 8.250 8.182 0.068 RESID 87 (H): N 120.565 120.565 120.723 -0.158 RESID 87 (H): HA 4.709 4.709 4.775 -0.066 RESID 87 (H): C 173.682 173.682 173.110 0.572 RESID 87 (H): CA 54.309 54.309 54.635 -0.326 RESID 87 (H): CB 33.219 33.219 30.643 2.576 RESID 87 (H): H 8.640 8.640 8.920 -0.280 RESID 88 (M): N 126.604 126.604 124.784 1.820 RESID 88 (M): HA 5.314 5.314 4.554 0.760 RESID 88 (M): C 173.456 173.456 173.823 -0.367 RESID 88 (M): CA 54.846 54.846 54.017 0.829 RESID 88 (M): CB 35.530 35.530 34.196 1.334 RESID 88 (M): H 8.732 8.732 8.589 0.143 RESID 89 (F): N 122.330 122.330 124.895 -2.565 RESID 89 (F): HA 5.204 5.204 5.209 -0.005 RESID 89 (F): C 174.358 174.358 175.263 -0.905 RESID 89 (F): CA 56.393 56.393 55.502 0.891 RESID 89 (F): CB 44.121 44.121 41.193 2.928 RESID 89 (F): H 9.010 9.010 8.149 0.861 RESID 90 (S): N 116.015 116.015 116.860 -0.845 RESID 90 (S): HA 5.688 5.688 4.967 0.721 RESID 90 (S): C 173.008 173.008 173.533 -0.525 RESID 90 (S): CA 56.662 56.662 58.185 -1.523 RESID 90 (S): CB 64.633 64.633 63.724 0.910 RESID 90 (S): H 8.668 8.668 9.200 -0.532 RESID 91 (F): N 120.694 120.694 123.147 -2.453 RESID 91 (F): HA 4.891 4.891 4.857 0.034 RESID 91 (F): C 174.404 174.404 176.155 -1.751 RESID 91 (F): CA 57.407 57.407 57.199 0.208 RESID 91 (F): CB 43.362 43.362 41.463 1.899 RESID 91 (F): H 9.034 9.034 8.786 0.248 RESID 92 (N): N 115.828 115.828 116.046 -0.218 RESID 92 (N): HA 5.091 5.091 4.840 0.251 RESID 92 (N): C 174.806 174.806 173.999 0.807 RESID 92 (N): CA 52.209 52.209 53.240 -1.031 RESID 92 (N): CB 39.968 39.968 40.635 -0.667 RESID 92 (N): H 9.124 9.124 9.033 0.091 RESID 93 (N): N 118.291 118.291 117.451 0.840 RESID 93 (N): HA 4.896 4.896 4.863 0.033 RESID 93 (N): C 174.500 174.500 174.927 -0.427 RESID 93 (N): CA 52.983 52.983 52.383 0.600 RESID 93 (N): CB 41.935 41.935 40.348 1.587 RESID 93 (N): H 7.272 7.272 7.805 -0.533 RESID 94 (R): N 128.964 128.964 126.535 2.429 RESID 94 (R): HA 3.862 3.862 4.120 -0.258 RESID 94 (R): C 176.714 176.714 177.873 -1.159 RESID 94 (R): CA 59.161 59.161 58.358 0.804 RESID 94 (R): CB 30.096 30.096 30.018 0.078 RESID 94 (R): H 9.319 9.319 8.941 0.378 RESID 95 (T): N 115.620 115.620 117.442 -1.822 RESID 95 (T): HA 4.022 4.022 4.127 -0.105 RESID 95 (T): C 176.610 176.610 176.522 0.088 RESID 95 (T): CA 66.333 66.333 66.905 -0.572 RESID 95 (T): CB 68.284 68.284 68.313 -0.029 RESID 95 (T): H 7.997 7.997 8.664 -0.667 RESID 96 (V): N 121.797 121.797 122.195 -0.398 RESID 96 (V): HA 3.769 3.769 3.880 -0.111 RESID 96 (V): C 177.458 177.458 178.230 -0.772 RESID 96 (V): CA 66.023 66.023 66.950 -0.927 RESID 96 (V): CB 32.228 32.228 31.586 0.642 RESID 96 (V): H 7.590 7.590 8.254 -0.664 RESID 97 (M): N 117.351 117.351 117.338 0.013 RESID 97 (M): HA 2.326 2.326 3.703 -1.377 RESID 97 (M): C 177.129 177.129 177.610 -0.481 RESID 97 (M): CA 59.601 59.601 58.795 0.806 RESID 97 (M): CB 32.599 32.599 31.381 1.218 RESID 97 (M): H 7.324 7.324 8.462 -1.138 RESID 98 (D): N 118.005 118.005 120.590 -2.585 RESID 98 (D): HA 4.307 4.307 4.289 0.018 RESID 98 (D): C 178.760 178.760 178.098 0.662 RESID 98 (D): CA 57.695 57.695 57.933 -0.238 RESID 98 (D): CB 39.793 39.793 41.370 -1.577 RESID 98 (D): H 8.703 8.703 8.041 0.662 RESID 99 (N): N 120.289 120.289 118.541 1.748 RESID 99 (N): HA 4.475 4.475 4.627 -0.152 RESID 99 (N): C 178.049 178.049 177.823 0.226 RESID 99 (N): CA 56.120 56.120 55.589 0.531 RESID 99 (N): CB 38.484 38.484 38.097 0.387 RESID 99 (N): H 8.102 8.102 8.154 -0.052 RESID 100 (I): N 121.008 121.008 122.365 -1.357 RESID 100 (I): HA 3.632 3.632 4.174 -0.542 RESID 100 (I): C 177.363 177.363 178.065 -0.702 RESID 100 (I): CA 62.735 62.735 64.213 -1.478 RESID 100 (I): CB 35.716 35.716 37.053 -1.337 RESID 100 (I): H 8.029 8.029 8.843 -0.814 RESID 101 (K): N 120.688 120.688 121.181 -0.493 RESID 101 (K): HA 3.660 3.660 3.925 -0.265 RESID 101 (K): C 177.135 177.135 178.833 -1.698 RESID 101 (K): CA 60.407 60.407 60.048 0.359 RESID 101 (K): CB 32.896 32.896 32.529 0.367 RESID 101 (K): H 8.905 8.905 8.026 0.879 RESID 102 (M): N 116.315 116.315 115.220 1.095 RESID 102 (M): HA 4.217 4.217 4.322 -0.105 RESID 102 (M): C 178.914 178.914 178.593 0.321 RESID 102 (M): CA 58.524 58.524 58.349 0.175 RESID 102 (M): CB 32.514 32.514 31.784 0.730 RESID 102 (M): H 8.051 8.051 8.307 -0.256 RESID 103 (T): N 118.115 118.115 117.877 0.238 RESID 103 (T): HA 4.072 4.072 4.090 -0.018 RESID 103 (T): C 176.381 176.381 176.665 -0.284 RESID 103 (T): CA 66.307 66.307 66.808 -0.501 RESID 103 (T): CB 67.872 67.872 68.876 -1.004 RESID 103 (T): H 7.707 7.707 7.500 0.207 RESID 104 (L): N 119.344 119.344 121.983 -2.639 RESID 104 (L): HA 3.867 3.867 4.027 -0.160 RESID 104 (L): C 178.001 178.001 179.017 -1.016 RESID 104 (L): CA 58.007 58.007 58.311 -0.304 RESID 104 (L): CB 42.747 42.747 41.617 1.130 RESID 104 (L): H 8.535 8.535 7.941 0.594 RESID 105 (Q): N 118.941 118.941 116.673 2.268 RESID 105 (Q): HA 3.921 3.921 3.859 0.062 RESID 105 (Q): C 178.769 178.769 178.844 -0.075 RESID 105 (Q): CA 59.332 59.332 59.167 0.165 RESID 105 (Q): CB 28.215 28.215 27.697 0.518 RESID 105 (Q): H 8.671 8.671 8.682 -0.011 RESID 106 (Q): N 118.101 118.101 118.400 -0.299 RESID 106 (Q): HA 4.001 4.001 4.105 -0.104 RESID 106 (Q): C 178.531 178.531 178.820 -0.289 RESID 106 (Q): CA 58.720 58.720 58.576 0.144 RESID 106 (Q): CB 28.497 28.497 28.533 -0.036 RESID 106 (Q): H 7.584 7.584 7.672 -0.088 RESID 107 (I): N 120.124 120.124 120.021 0.103 RESID 107 (I): HA 3.468 3.468 3.760 -0.292 RESID 107 (I): C 177.495 177.495 178.372 -0.877 RESID 107 (I): CA 65.381 65.381 65.073 0.308 RESID 107 (I): CB 39.171 39.171 37.949 1.222 RESID 107 (I): H 7.810 7.810 7.878 -0.068 RESID 108 (I): N 117.537 117.537 121.202 -3.665 RESID 108 (I): HA 3.779 3.779 3.777 0.002 RESID 108 (I): C 179.098 179.098 178.662 0.436 RESID 108 (I): CA 65.498 65.498 65.548 -0.050 RESID 108 (I): CB 38.179 38.179 37.338 0.841 RESID 108 (I): H 8.760 8.760 8.491 0.269 RESID 109 (S): N 114.087 114.087 115.531 -1.444 RESID 109 (S): HA 4.195 4.195 4.097 0.098 RESID 109 (S): C 176.243 176.243 176.598 -0.355 RESID 109 (S): CA 61.703 61.703 62.317 -0.614 RESID 109 (S): CB 62.813 62.813 62.718 0.095 RESID 109 (S): H 7.846 7.846 8.295 -0.449 RESID 110 (R): N 121.134 121.134 119.774 1.360 RESID 110 (R): HA 4.134 4.134 4.075 0.059 RESID 110 (R): C 178.622 178.622 177.660 0.962 RESID 110 (R): CA 58.494 58.494 58.765 -0.271 RESID 110 (R): CB 29.869 29.869 30.381 -0.512 RESID 110 (R): H 7.529 7.529 7.578 -0.049 RESID 111 (Y): N 117.237 117.237 116.625 0.612 RESID 111 (Y): HA 4.750 4.750 4.425 0.325 RESID 111 (Y): C 177.148 177.148 177.085 0.063 RESID 111 (Y): CA 57.885 57.885 60.474 -2.589 RESID 111 (Y): CB 37.510 37.510 39.133 -1.623 RESID 111 (Y): H 7.495 7.495 7.765 -0.270 RESID 112 (K): N 120.835 120.835 118.006 2.829 RESID 112 (K): HA 4.324 4.324 4.188 0.136 RESID 112 (K): C 177.413 177.413 178.131 -0.718 RESID 112 (K): CA 57.658 57.658 58.699 -1.041 RESID 112 (K): CB 32.803 32.803 32.556 0.247 RESID 112 (K): H 7.779 7.779 8.155 -0.376 RESID 113 (D): N 120.460 120.460 120.403 0.057 RESID 113 (D): HA 4.628 4.628 4.443 0.185 RESID 113 (D): C 176.557 176.557 176.446 0.111 RESID 113 (D): CA 54.538 54.538 56.371 -1.833 RESID 113 (D): CB 41.120 41.120 40.771 0.349 RESID 113 (D): H 8.220 8.220 8.056 0.164 RESID 114 (A): N 123.641 123.641 119.270 4.371 RESID 114 (A): HA 4.340 4.340 4.560 -0.220 RESID 114 (A): C 177.969 177.969 176.298 1.671 RESID 114 (A): CA 52.968 52.968 51.682 1.286 RESID 114 (A): CB 19.190 19.190 19.032 0.158 RESID 114 (A): H 8.021 8.021 7.958 0.063 N HA C CA CB H RESID 3 (H): ----- -0.212 0.134 0.734 2.022 ----- RESID 4 (S): -1.366 0.229 0.548 -0.415 -0.015 0.367 RESID 5 (G): -0.994 ----- -1.403 -0.147 ----- -0.405 RESID 6 (A): 1.506 0.526 1.194 0.489 -0.295 0.177 RESID 7 (A): -4.090 0.021 0.881 1.528 1.979 0.279 RESID 8 (I): 3.966 -0.018 0.673 -0.604 0.656 0.363 RESID 9 (F): -0.430 -0.534 -0.838 0.629 -0.580 -0.239 RESID 10 (E): -1.376 -0.491 -0.017 -0.043 -0.239 0.016 RESID 11 (K): -4.503 -0.521 0.310 0.915 -1.112 -0.405 RESID 12 (V): 2.187 0.072 0.386 1.471 0.880 0.682 RESID 13 (S): -1.359 0.047 0.814 0.888 0.193 0.035 RESID 14 (G): -2.055 ----- 0.496 1.984 ----- -0.729 RESID 15 (I): 4.327 0.487 1.356 0.526 0.066 0.301 RESID 16 (I): 4.169 0.440 -0.645 0.274 -0.123 0.750 RESID 17 (A): -3.346 0.077 -0.302 0.999 0.913 0.465 RESID 18 (I): -3.840 0.286 -1.024 -0.497 1.186 0.315 RESID 19 (N): 1.188 0.018 0.467 -0.130 -2.247 0.340 RESID 20 (E): -3.565 0.144 1.425 -0.404 0.981 0.269 RESID 21 (D): -0.939 -0.027 -0.116 1.690 -1.369 0.272 RESID 22 (V): -6.794 0.042 -2.250 -1.808 0.868 -0.637 RESID 23 (S): -3.742 0.151 ----- -4.002 2.292 -0.314 RESID 24 (P): ----- 0.443 -1.614 -0.582 3.033 ----- RESID 25 (A): -5.472 0.497 -0.824 -0.879 1.062 -0.263 RESID 26 (E): -9.159 -0.266 -0.069 -0.175 0.432 -0.401 RESID 27 (L): -2.986 -0.088 -0.588 0.511 0.478 -0.345 RESID 28 (T): 0.045 0.502 -0.402 -0.971 1.383 0.720 RESID 29 (W): -2.466 0.461 -0.599 -0.594 1.446 -0.011 RESID 30 (R): -4.555 -0.040 -0.435 -0.167 0.908 -1.227 RESID 31 (S): -4.964 0.809 0.664 -0.336 0.755 -0.624 RESID 32 (T): -0.630 0.105 -0.323 -0.829 -0.178 0.363 RESID 33 (D): -2.239 0.178 0.030 -0.387 -0.198 -0.091 RESID 34 (G): 3.184 ----- -0.984 0.242 ----- 0.141 RESID 35 (D): -3.010 -0.196 -0.421 -0.206 -1.071 -0.008 RESID 36 (K): -0.307 0.060 0.073 -0.114 0.534 -0.373 RESID 37 (V): -4.578 0.074 0.346 -0.812 1.226 -0.187 RESID 38 (H): -2.922 0.059 -0.592 1.423 1.207 -0.037 RESID 39 (T): 1.479 0.341 -0.399 -0.854 0.967 -0.093 RESID 40 (V): 1.113 -0.166 0.469 -0.246 -0.083 0.302 RESID 41 (V): 0.861 -0.151 2.484 1.946 0.243 0.077 RESID 42 (L): -0.039 -0.046 -2.178 0.279 0.256 0.573 RESID 43 (S): -1.717 0.031 0.432 -0.433 -1.675 -1.030 RESID 44 (T): -0.275 0.248 -1.385 -0.738 0.759 0.151 RESID 45 (I): -1.312 -0.018 -1.451 -2.001 -0.815 -0.211 RESID 46 (D): -1.055 0.258 -0.393 -2.269 2.170 0.269 RESID 47 (K): -2.848 0.104 -1.209 -0.032 0.683 -0.085 RESID 48 (L): 0.452 -0.154 -0.476 0.256 -0.551 0.522 RESID 49 (Q): -0.077 0.562 0.630 -0.024 0.388 0.254 RESID 50 (A): -0.485 0.400 0.597 -0.834 2.285 0.795 RESID 51 (T): -2.918 0.198 ----- -2.083 -0.503 -0.276 RESID 52 (P): ----- 0.047 0.692 -0.179 -0.026 ----- RESID 53 (A): 3.804 -0.095 -0.727 0.551 -0.476 0.505 RESID 54 (S): -4.230 -0.185 0.280 -0.846 -0.302 -0.570 RESID 55 (S): 0.554 -0.018 0.077 -0.130 -0.425 -0.081 RESID 56 (E): 1.328 -0.206 1.071 0.701 -0.148 0.175 RESID 57 (K): 0.216 -0.478 -0.162 1.787 -0.303 0.520 RESID 58 (M): 5.915 -0.565 -1.021 0.605 0.972 0.187 RESID 59 (M): 0.112 0.649 0.634 -0.675 1.240 -0.066 RESID 60 (L): -3.201 0.466 -0.144 -0.299 1.460 0.208 RESID 61 (R): -0.305 0.696 -0.848 -0.809 1.676 0.346 RESID 62 (L): -2.313 0.316 -0.310 0.195 -0.868 0.125 RESID 63 (I): -2.050 0.367 0.887 0.866 2.310 -0.249 RESID 64 (G): 0.019 ----- -1.328 1.181 ----- 1.243 RESID 65 (K): -5.341 0.117 1.159 -0.666 1.649 -0.228 RESID 66 (V): -0.358 -0.108 -0.480 0.950 -0.639 0.290 RESID 67 (D): -0.084 0.026 0.932 -0.444 1.812 -0.182 RESID 68 (E): 2.399 -0.072 -0.221 -0.446 -0.791 0.950 RESID 69 (S): 1.478 0.074 0.332 -0.105 -0.189 -0.031 RESID 70 (K): 0.784 -0.082 0.608 0.673 1.135 -0.399 RESID 71 (K): -3.371 0.312 -1.339 -0.584 0.657 -0.442 RESID 72 (R): -2.883 0.289 -0.048 -1.356 1.027 0.139 RESID 73 (K): 2.367 0.274 2.181 0.411 0.106 0.017 RESID 74 (D): 2.814 -0.003 -0.698 -0.215 -1.533 0.042 RESID 75 (N): -2.312 0.045 0.636 -0.676 0.055 -0.201 RESID 76 (E): 0.890 0.004 0.085 0.240 0.652 -0.001 RESID 77 (G): -1.524 ----- -0.103 -0.346 ----- 0.276 RESID 78 (N): 1.553 0.169 -0.498 -1.133 0.170 0.092 RESID 79 (E): 4.347 -0.317 1.627 0.644 -1.148 0.513 RESID 80 (V): 0.882 -0.141 1.161 0.533 -1.375 -0.495 RESID 81 (V): 1.979 -0.085 ----- 1.761 0.541 0.090 RESID 82 (P): ----- -0.191 0.876 0.082 -0.508 ----- RESID 83 (K): 0.295 0.042 ----- -0.419 -0.169 -0.022 RESID 84 (P): ----- -0.034 0.931 -0.626 0.669 ----- RESID 85 (Q): -1.950 -0.014 -0.036 0.692 1.616 -0.142 RESID 86 (R): -4.470 0.384 -0.739 0.239 0.165 0.068 RESID 87 (H): -0.158 -0.066 0.572 -0.326 2.576 -0.280 RESID 88 (M): 1.820 0.760 -0.367 0.829 1.334 0.143 RESID 89 (F): -2.565 -0.005 -0.905 0.891 2.928 0.861 RESID 90 (S): -0.845 0.721 -0.525 -1.523 0.910 -0.532 RESID 91 (F): -2.453 0.034 -1.751 0.208 1.899 0.248 RESID 92 (N): -0.218 0.251 0.807 -1.031 -0.667 0.091 RESID 93 (N): 0.840 0.033 -0.427 0.600 1.587 -0.533 RESID 94 (R): 2.429 -0.258 -1.159 0.804 0.078 0.378 RESID 95 (T): -1.822 -0.105 0.088 -0.572 -0.029 -0.667 RESID 96 (V): -0.398 -0.111 -0.772 -0.927 0.642 -0.664 RESID 97 (M): 0.013 -1.377 -0.481 0.806 1.218 -1.138 RESID 98 (D): -2.585 0.018 0.662 -0.238 -1.577 0.662 RESID 99 (N): 1.748 -0.152 0.226 0.531 0.387 -0.052 RESID 100 (I): -1.357 -0.542 -0.702 -1.478 -1.337 -0.814 RESID 101 (K): -0.493 -0.265 -1.698 0.359 0.367 0.879 RESID 102 (M): 1.095 -0.105 0.321 0.175 0.730 -0.256 RESID 103 (T): 0.238 -0.018 -0.284 -0.501 -1.004 0.207 RESID 104 (L): -2.639 -0.160 -1.016 -0.304 1.130 0.594 RESID 105 (Q): 2.268 0.062 -0.075 0.165 0.518 -0.011 RESID 106 (Q): -0.299 -0.104 -0.289 0.144 -0.036 -0.088 RESID 107 (I): 0.103 -0.292 -0.877 0.308 1.222 -0.068 RESID 108 (I): -3.665 0.002 0.436 -0.050 0.841 0.269 RESID 109 (S): -1.444 0.098 -0.355 -0.614 0.095 -0.449 RESID 110 (R): 1.360 0.059 0.962 -0.271 -0.512 -0.049 RESID 111 (Y): 0.612 0.325 0.063 -2.589 -1.623 -0.270 RESID 112 (K): 2.829 0.136 -0.718 -1.041 0.247 -0.376 RESID 113 (D): 0.057 0.185 0.111 -1.833 0.349 0.164 RESID 114 (A): 4.371 -0.220 1.671 1.286 0.158 0.063 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 108 Average Difference: 0.674 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 118 Average Difference: -0.053 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 108 Average Difference: 0.070 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 113 Average Difference: 0.097 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 108 Average Difference: -0.385 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 108 Average Difference: -0.012 +/- 0.443 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 112.234 0.986 RESID 2 (S): HA 4.409 4.409 4.596 -0.187 RESID 2 (S): CA 58.565 58.565 59.136 -0.571 RESID 2 (S): CB 63.414 63.414 63.446 -0.032 RESID 2 (S): H 8.081 8.081 8.491 -0.410 RESID 3 (H): HA 4.681 4.681 4.724 -0.043 RESID 3 (H): C 173.780 173.780 173.999 -0.219 RESID 3 (H): CA 56.289 56.289 57.431 -1.141 RESID 3 (H): CB 31.190 31.190 29.976 1.214 RESID 4 (S): N 113.484 113.484 113.115 0.369 RESID 4 (S): HA 5.505 5.505 5.331 0.174 RESID 4 (S): C 173.501 173.501 173.142 0.359 RESID 4 (S): CA 56.954 56.954 57.860 -0.906 RESID 4 (S): CB 65.891 65.891 66.711 -0.820 RESID 4 (S): H 7.847 7.847 7.699 0.148 RESID 5 (G): N 106.967 106.967 107.074 -0.107 RESID 5 (G): C 170.858 170.858 171.878 -1.020 RESID 5 (G): CA 45.450 45.450 45.804 -0.354 RESID 5 (G): H 8.372 8.372 8.676 -0.304 RESID 6 (A): N 125.195 125.195 123.543 1.652 RESID 6 (A): HA 4.959 4.959 4.670 0.289 RESID 6 (A): C 176.769 176.769 176.074 0.695 RESID 6 (A): CA 52.665 52.665 52.240 0.425 RESID 6 (A): CB 19.395 19.395 19.696 -0.301 RESID 6 (A): H 8.655 8.655 8.653 0.002 RESID 7 (A): N 119.996 119.996 126.214 -6.218 RESID 7 (A): HA 4.657 4.657 5.078 -0.421 RESID 7 (A): C 176.641 176.641 176.263 0.378 RESID 7 (A): CA 51.664 51.664 49.623 2.041 RESID 7 (A): CB 24.062 24.062 22.255 1.807 RESID 7 (A): H 8.394 8.394 7.579 0.815 RESID 8 (I): N 125.532 125.532 120.593 4.939 RESID 8 (I): HA 4.983 4.983 5.057 -0.074 RESID 8 (I): C 175.220 175.220 174.499 0.721 RESID 8 (I): CA 59.884 59.884 60.568 -0.684 RESID 8 (I): CB 39.627 39.627 39.808 -0.181 RESID 8 (I): H 9.386 9.386 8.955 0.431 RESID 9 (F): N 128.767 128.767 128.263 0.504 RESID 9 (F): HA 4.300 4.300 4.608 -0.308 RESID 9 (F): C 173.883 173.883 174.459 -0.576 RESID 9 (F): CA 56.269 56.269 55.519 0.750 RESID 9 (F): CB 39.568 39.568 40.695 -1.127 RESID 9 (F): H 8.459 8.459 9.086 -0.627 RESID 10 (E): N 126.457 126.457 127.563 -1.106 RESID 10 (E): HA 3.189 3.189 3.610 -0.421 RESID 10 (E): C 175.160 175.160 175.327 -0.167 RESID 10 (E): CA 56.736 56.736 56.794 -0.058 RESID 10 (E): CB 26.787 26.787 27.256 -0.469 RESID 10 (E): H 8.781 8.781 8.715 0.066 RESID 11 (K): N 105.522 105.522 110.881 -5.359 RESID 11 (K): HA 3.392 3.392 3.898 -0.506 RESID 11 (K): C 175.487 175.487 175.330 0.157 RESID 11 (K): CA 58.485 58.485 57.032 1.453 RESID 11 (K): CB 30.123 30.123 31.100 -0.977 RESID 11 (K): H 7.943 7.943 8.258 -0.315 RESID 12 (V): N 123.689 123.689 121.231 2.458 RESID 12 (V): HA 4.410 4.410 4.391 0.019 RESID 12 (V): C 175.056 175.056 174.610 0.446 RESID 12 (V): CA 61.731 61.731 60.044 1.687 RESID 12 (V): CB 34.285 34.285 33.608 0.677 RESID 12 (V): H 7.928 7.928 7.259 0.669 RESID 13 (S): N 121.836 121.836 123.612 -1.776 RESID 13 (S): HA 4.622 4.622 4.648 -0.026 RESID 13 (S): C 175.300 175.300 174.512 0.788 RESID 13 (S): CA 59.802 59.802 58.804 0.998 RESID 13 (S): CB 63.802 63.802 63.714 0.088 RESID 13 (S): H 8.876 8.876 8.891 -0.015 RESID 14 (G): N 113.163 113.163 115.407 -2.244 RESID 14 (G): C 172.710 172.710 172.343 0.367 RESID 14 (G): CA 46.539 46.539 44.859 1.680 RESID 14 (G): H 8.293 8.293 9.045 -0.752 RESID 15 (I): N 123.187 123.187 118.989 4.198 RESID 15 (I): HA 4.816 4.816 4.458 0.358 RESID 15 (I): C 175.337 175.337 174.222 1.115 RESID 15 (I): CA 59.289 59.289 58.889 0.401 RESID 15 (I): CB 41.576 41.576 41.732 -0.156 RESID 15 (I): H 8.312 8.312 7.884 0.428 RESID 16 (I): N 127.686 127.686 123.667 4.019 RESID 16 (I): HA 4.984 4.984 4.604 0.380 RESID 16 (I): C 173.174 173.174 173.877 -0.703 RESID 16 (I): CA 59.710 59.710 59.395 0.315 RESID 16 (I): CB 41.731 41.731 41.886 -0.155 RESID 16 (I): H 9.437 9.437 8.979 0.458 RESID 17 (A): N 127.685 127.685 130.980 -3.295 RESID 17 (A): HA 5.085 5.085 5.135 -0.050 RESID 17 (A): C 176.150 176.150 176.539 -0.389 RESID 17 (A): CA 51.438 51.438 50.361 1.077 RESID 17 (A): CB 22.193 22.193 21.404 0.789 RESID 17 (A): H 8.967 8.967 8.519 0.448 RESID 18 (I): N 122.208 122.208 126.080 -3.872 RESID 18 (I): HA 4.605 4.605 4.476 0.129 RESID 18 (I): C 174.221 174.221 175.625 -1.404 RESID 18 (I): CA 60.623 60.623 61.044 -0.421 RESID 18 (I): CB 39.112 39.112 38.410 0.702 RESID 18 (I): H 8.671 8.671 8.364 0.307 RESID 19 (N): N 127.465 127.465 125.179 2.286 RESID 19 (N): HA 5.056 5.056 5.044 0.012 RESID 19 (N): C 174.699 174.699 173.871 0.828 RESID 19 (N): CA 51.628 51.628 51.957 -0.329 RESID 19 (N): CB 39.483 39.483 41.389 -1.906 RESID 19 (N): H 9.368 9.368 9.184 0.184 RESID 20 (E): N 121.531 121.531 123.527 -1.996 RESID 20 (E): HA 4.679 4.679 4.634 0.045 RESID 20 (E): C 176.086 176.086 174.967 1.119 RESID 20 (E): CA 55.821 55.821 56.473 -0.652 RESID 20 (E): CB 30.862 30.862 30.463 0.399 RESID 20 (E): H 9.037 9.037 8.815 0.222 RESID 21 (D): N 121.027 121.027 121.522 -0.495 RESID 21 (D): HA 4.617 4.617 4.662 -0.045 RESID 21 (D): C 175.619 175.619 175.604 0.015 RESID 21 (D): CA 55.514 55.514 53.990 1.524 RESID 21 (D): CB 40.466 40.466 41.477 -1.011 RESID 21 (D): H 8.718 8.718 8.473 0.245 RESID 22 (V): N 112.994 112.994 119.992 -6.998 RESID 22 (V): HA 4.314 4.314 4.247 0.067 RESID 22 (V): C 173.348 173.348 175.766 -2.418 RESID 22 (V): CA 59.105 59.105 60.655 -1.550 RESID 22 (V): CB 33.997 33.997 34.080 -0.083 RESID 22 (V): H 6.836 6.836 7.502 -0.666 RESID 23 (S): N 114.901 114.901 118.758 -3.857 RESID 23 (S): HA 4.727 4.727 4.528 0.199 RESID 23 (S): CA 53.980 53.980 58.023 -4.043 RESID 23 (S): CB 64.760 64.760 62.509 2.251 RESID 23 (S): H 8.037 8.037 8.391 -0.354 RESID 24 (P): HA 4.759 4.759 4.279 0.480 RESID 24 (P): C 174.725 174.725 176.487 -1.762 RESID 24 (P): CA 62.802 62.802 63.282 -0.480 RESID 24 (P): CB 34.717 34.717 31.764 2.953 RESID 25 (A): N 120.409 120.409 126.762 -6.353 RESID 25 (A): HA 4.505 4.505 4.050 0.455 RESID 25 (A): C 175.721 175.721 176.919 -1.198 RESID 25 (A): CA 52.529 52.529 53.346 -0.817 RESID 25 (A): CB 20.511 20.511 19.509 1.002 RESID 25 (A): H 7.976 7.976 8.469 -0.493 RESID 26 (E): N 115.349 115.349 122.060 -6.711 RESID 26 (E): HA 5.044 5.044 5.465 -0.421 RESID 26 (E): C 174.523 174.523 175.373 -0.850 RESID 26 (E): CA 54.015 54.015 54.275 -0.260 RESID 26 (E): CB 34.441 34.441 33.644 0.797 RESID 26 (E): H 7.847 7.847 8.282 -0.435 RESID 27 (L): N 124.629 124.629 126.973 -2.344 RESID 27 (L): HA 5.043 5.043 4.960 0.083 RESID 27 (L): C 174.666 174.666 175.156 -0.490 RESID 27 (L): CA 53.724 53.724 53.263 0.461 RESID 27 (L): CB 45.693 45.693 44.858 0.835 RESID 27 (L): H 8.892 8.892 9.044 -0.152 RESID 28 (T): N 121.622 121.622 122.845 -1.223 RESID 28 (T): HA 5.195 5.195 4.756 0.439 RESID 28 (T): C 172.580 172.580 173.169 -0.589 RESID 28 (T): CA 61.093 61.093 61.979 -0.886 RESID 28 (T): CB 71.437 71.437 69.816 1.621 RESID 28 (T): H 9.287 9.287 8.747 0.540 RESID 29 (W): N 128.858 128.858 131.437 -2.579 RESID 29 (W): HA 5.444 5.444 5.113 0.331 RESID 29 (W): C 173.841 173.841 174.523 -0.682 RESID 29 (W): CA 55.788 55.788 56.431 -0.643 RESID 29 (W): CB 32.170 32.170 30.758 1.413 RESID 29 (W): H 9.417 9.417 9.509 -0.092 RESID 30 (R): N 126.363 126.363 130.878 -4.515 RESID 30 (R): HA 4.821 4.821 4.822 -0.001 RESID 30 (R): C 174.691 174.691 175.388 -0.697 RESID 30 (R): CA 53.280 53.280 53.272 0.008 RESID 30 (R): CB 33.787 33.787 32.932 0.855 RESID 30 (R): H 7.606 7.606 8.895 -1.289 RESID 31 (S): N 118.374 118.374 124.106 -5.732 RESID 31 (S): HA 4.474 4.474 3.771 0.703 RESID 31 (S): C 176.390 176.390 175.001 1.389 RESID 31 (S): CA 57.733 57.733 58.721 -0.988 RESID 31 (S): CB 64.241 64.241 63.602 0.639 RESID 31 (S): H 8.092 8.092 8.608 -0.516 RESID 32 (T): N 119.285 119.285 117.063 2.222 RESID 32 (T): HA 3.847 3.847 3.927 -0.080 RESID 32 (T): C 175.560 175.560 174.912 0.648 RESID 32 (T): CA 66.124 66.124 65.692 0.433 RESID 32 (T): CB 68.466 68.466 68.586 -0.120 RESID 32 (T): H 8.543 8.543 8.311 0.232 RESID 33 (D): N 117.266 117.266 117.699 -0.433 RESID 33 (D): HA 4.620 4.620 4.552 0.068 RESID 33 (D): C 177.018 177.018 177.249 -0.231 RESID 33 (D): CA 54.339 54.339 54.430 -0.091 RESID 33 (D): CB 41.039 41.039 41.517 -0.478 RESID 33 (D): H 8.225 8.225 8.213 0.012 RESID 34 (G): N 109.131 109.131 107.133 1.998 RESID 34 (G): C 173.706 173.706 174.724 -1.018 RESID 34 (G): CA 45.385 45.385 45.493 -0.108 RESID 34 (G): H 7.927 7.927 7.760 0.167 RESID 35 (D): N 117.993 117.993 121.473 -3.480 RESID 35 (D): HA 4.510 4.510 4.503 0.007 RESID 35 (D): C 175.306 175.306 176.530 -1.224 RESID 35 (D): CA 54.864 54.864 55.949 -1.085 RESID 35 (D): CB 41.079 41.079 41.340 -0.261 RESID 35 (D): H 8.254 8.254 8.415 -0.161 RESID 36 (K): N 120.358 120.358 118.158 2.200 RESID 36 (K): HA 4.834 4.834 4.749 0.085 RESID 36 (K): C 174.470 174.470 174.603 -0.133 RESID 36 (K): CA 55.514 55.514 55.635 -0.121 RESID 36 (K): CB 35.770 35.770 35.705 0.065 RESID 36 (K): H 7.762 7.762 8.363 -0.601 RESID 37 (V): N 121.764 121.764 121.222 0.542 RESID 37 (V): HA 5.266 5.266 5.280 -0.014 RESID 37 (V): C 175.070 175.070 175.043 0.027 RESID 37 (V): CA 60.287 60.287 61.746 -1.459 RESID 37 (V): CB 35.927 35.927 34.989 0.938 RESID 37 (V): H 8.541 8.541 8.593 -0.052 RESID 38 (H): N 126.146 126.146 128.282 -2.136 RESID 38 (H): HA 5.033 5.033 5.006 0.027 RESID 38 (H): C 173.255 173.255 174.027 -0.772 RESID 38 (H): CA 55.786 55.786 54.469 1.317 RESID 38 (H): CB 33.911 33.911 32.944 0.967 RESID 38 (H): H 9.657 9.657 9.665 -0.008 RESID 39 (T): N 124.391 124.391 123.323 1.068 RESID 39 (T): HA 5.156 5.156 5.097 0.059 RESID 39 (T): C 173.060 173.060 173.402 -0.342 RESID 39 (T): CA 61.560 61.560 61.916 -0.356 RESID 39 (T): CB 70.687 70.687 70.055 0.632 RESID 39 (T): H 8.409 8.409 8.438 -0.029 RESID 40 (V): N 125.985 125.985 126.285 -0.300 RESID 40 (V): HA 3.942 3.942 4.129 -0.187 RESID 40 (V): C 174.674 174.674 174.343 0.331 RESID 40 (V): CA 60.322 60.322 60.817 -0.495 RESID 40 (V): CB 34.328 34.328 34.130 0.198 RESID 40 (V): H 9.401 9.401 9.190 0.211 RESID 41 (V): N 129.778 129.778 128.655 1.123 RESID 41 (V): HA 3.976 3.976 4.308 -0.332 RESID 41 (V): C 179.340 179.340 176.552 2.788 RESID 41 (V): CA 63.698 63.698 61.832 1.866 RESID 41 (V): CB 30.943 30.943 30.654 0.289 RESID 41 (V): H 9.037 9.037 8.817 0.220 RESID 42 (L): N 130.014 130.014 128.871 1.143 RESID 42 (L): HA 3.942 3.942 3.939 0.003 RESID 42 (L): C 176.077 176.077 178.062 -1.985 RESID 42 (L): CA 58.613 58.613 58.223 0.390 RESID 42 (L): CB 40.702 40.702 40.788 -0.085 RESID 42 (L): H 9.191 9.191 8.920 0.271 RESID 43 (S): N 109.688 109.688 111.074 -1.386 RESID 43 (S): HA 3.910 3.910 3.977 -0.067 RESID 43 (S): C 175.364 175.364 175.761 -0.397 RESID 43 (S): CA 59.565 59.565 60.859 -1.294 RESID 43 (S): CB 61.202 61.202 63.094 -1.892 RESID 43 (S): H 6.970 6.970 8.188 -1.218 RESID 44 (T): N 110.354 110.354 113.913 -3.559 RESID 44 (T): HA 4.501 4.501 4.207 0.294 RESID 44 (T): C 173.394 173.394 174.525 -1.131 RESID 44 (T): CA 62.031 62.031 63.768 -1.737 RESID 44 (T): CB 69.800 69.800 68.872 0.928 RESID 44 (T): H 7.654 7.654 7.602 0.052 RESID 45 (I): N 120.858 120.858 122.464 -1.606 RESID 45 (I): HA 4.303 4.303 4.370 -0.067 RESID 45 (I): C 173.755 173.755 175.232 -1.477 RESID 45 (I): CA 57.813 57.813 60.068 -2.255 RESID 45 (I): CB 36.420 36.420 36.855 -0.436 RESID 45 (I): H 7.092 7.092 7.385 -0.293 RESID 46 (D): N 126.504 126.504 128.521 -2.017 RESID 46 (D): HA 4.711 4.711 4.486 0.225 RESID 46 (D): C 175.349 175.349 175.733 -0.384 RESID 46 (D): CA 54.768 54.768 56.415 -1.647 RESID 46 (D): CB 44.576 44.576 42.396 2.180 RESID 46 (D): H 9.336 9.336 9.047 0.289 RESID 47 (K): N 111.972 111.972 115.398 -3.426 RESID 47 (K): HA 4.777 4.777 4.740 0.037 RESID 47 (K): C 172.777 172.777 174.223 -1.446 RESID 47 (K): CA 54.606 54.606 54.054 0.552 RESID 47 (K): CB 36.723 36.723 36.129 0.594 RESID 47 (K): H 7.548 7.548 7.848 -0.300 RESID 48 (L): N 123.104 123.104 122.671 0.433 RESID 48 (L): HA 5.144 5.144 5.125 0.019 RESID 48 (L): C 174.786 174.786 175.831 -1.045 RESID 48 (L): CA 53.158 53.158 53.158 -0.000 RESID 48 (L): CB 45.152 45.152 45.111 0.041 RESID 48 (L): H 8.943 8.943 8.523 0.420 RESID 49 (Q): N 121.369 121.369 121.677 -0.308 RESID 49 (Q): HA 5.300 5.300 4.709 0.591 RESID 49 (Q): C 174.555 174.555 174.475 0.080 RESID 49 (Q): CA 53.453 53.453 53.875 -0.422 RESID 49 (Q): CB 33.725 33.725 33.091 0.634 RESID 49 (Q): H 9.206 9.206 8.918 0.288 RESID 50 (A): N 122.404 122.404 123.340 -0.936 RESID 50 (A): HA 5.744 5.744 5.467 0.277 RESID 50 (A): C 176.893 176.893 176.629 0.264 RESID 50 (A): CA 50.451 50.451 51.310 -0.859 RESID 50 (A): CB 24.228 24.228 22.638 1.590 RESID 50 (A): H 9.183 9.183 8.231 0.952 RESID 51 (T): N 112.947 112.947 114.965 -2.018 RESID 51 (T): HA 4.551 4.551 4.457 0.094 RESID 51 (T): CA 59.100 59.100 60.943 -1.843 RESID 51 (T): CB 67.909 67.909 68.234 -0.325 RESID 51 (T): H 8.251 8.251 8.708 -0.457 RESID 52 (P): HA 4.528 4.528 4.507 0.021 RESID 52 (P): C 178.237 178.237 177.962 0.275 RESID 52 (P): CA 62.403 62.403 62.681 -0.278 RESID 52 (P): CB 32.651 32.651 32.492 0.159 RESID 53 (A): N 125.719 125.719 122.244 3.475 RESID 53 (A): HA 4.046 4.046 4.150 -0.104 RESID 53 (A): C 177.483 177.483 178.645 -1.162 RESID 53 (A): CA 54.810 54.810 54.232 0.578 RESID 53 (A): CB 18.059 18.059 18.509 -0.450 RESID 53 (A): H 8.977 8.977 8.387 0.590 RESID 54 (S): N 107.182 107.182 111.776 -4.594 RESID 54 (S): HA 4.243 4.243 4.375 -0.132 RESID 54 (S): C 174.749 174.749 174.931 -0.182 RESID 54 (S): CA 58.017 58.017 58.586 -0.569 RESID 54 (S): CB 62.948 62.948 63.316 -0.368 RESID 54 (S): H 7.580 7.580 8.081 -0.501 RESID 55 (S): N 117.153 117.153 117.630 -0.477 RESID 55 (S): HA 4.475 4.475 4.432 0.043 RESID 55 (S): C 174.748 174.748 174.837 -0.089 RESID 55 (S): CA 57.377 57.377 59.065 -1.688 RESID 55 (S): CB 63.926 63.926 64.024 -0.098 RESID 55 (S): H 7.638 7.638 7.690 -0.052 RESID 56 (E): N 124.695 124.695 122.883 1.812 RESID 56 (E): HA 4.158 4.158 4.402 -0.244 RESID 56 (E): C 177.700 177.700 176.615 1.085 RESID 56 (E): CA 57.709 57.709 56.925 0.784 RESID 56 (E): CB 29.609 29.609 29.828 -0.219 RESID 56 (E): H 8.849 8.849 8.596 0.253 RESID 57 (K): N 119.271 119.271 119.645 -0.374 RESID 57 (K): HA 4.279 4.279 4.738 -0.459 RESID 57 (K): C 175.724 175.724 175.547 0.177 RESID 57 (K): CA 55.936 55.936 54.018 1.918 RESID 57 (K): CB 33.696 33.696 34.142 -0.446 RESID 57 (K): H 8.131 8.131 7.851 0.280 RESID 58 (M): N 123.812 123.812 118.233 5.579 RESID 58 (M): HA 4.300 4.300 5.201 -0.901 RESID 58 (M): C 173.986 173.986 175.325 -1.339 RESID 58 (M): CA 55.182 55.182 54.299 0.883 RESID 58 (M): CB 35.153 35.153 34.076 1.077 RESID 58 (M): H 8.852 8.852 8.728 0.124 RESID 59 (M): N 120.577 120.577 121.690 -1.113 RESID 59 (M): HA 5.867 5.867 4.928 0.939 RESID 59 (M): C 174.295 174.295 173.493 0.802 RESID 59 (M): CA 54.993 54.993 55.688 -0.695 RESID 59 (M): CB 39.392 39.392 38.134 1.258 RESID 59 (M): H 8.398 8.398 8.468 -0.070 RESID 60 (L): N 118.074 118.074 121.337 -3.263 RESID 60 (L): HA 5.605 5.605 5.347 0.258 RESID 60 (L): C 175.431 175.431 175.233 0.198 RESID 60 (L): CA 53.228 53.228 53.681 -0.453 RESID 60 (L): CB 47.564 47.564 46.639 0.925 RESID 60 (L): H 9.111 9.111 9.196 -0.085 RESID 61 (R): N 121.153 121.153 123.299 -2.146 RESID 61 (R): HA 5.424 5.424 4.989 0.435 RESID 61 (R): C 173.401 173.401 174.251 -0.850 RESID 61 (R): CA 54.871 54.871 55.694 -0.823 RESID 61 (R): CB 35.008 35.008 33.581 1.427 RESID 61 (R): H 9.304 9.304 9.186 0.118 RESID 62 (L): N 126.808 126.808 129.548 -2.740 RESID 62 (L): HA 5.084 5.084 4.778 0.306 RESID 62 (L): C 175.411 175.411 175.632 -0.221 RESID 62 (L): CA 54.627 54.627 54.487 0.140 RESID 62 (L): CB 43.161 43.161 43.816 -0.656 RESID 62 (L): H 9.276 9.276 9.458 -0.182 RESID 63 (I): N 123.262 123.262 125.433 -2.171 RESID 63 (I): HA 4.629 4.629 4.286 0.343 RESID 63 (I): C 176.350 176.350 175.431 0.919 RESID 63 (I): CA 59.694 59.694 59.061 0.633 RESID 63 (I): CB 38.320 38.320 36.340 1.980 RESID 63 (I): H 8.953 8.953 9.216 -0.263 RESID 64 (G): N 115.430 115.430 115.507 -0.077 RESID 64 (G): C 172.416 172.416 173.647 -1.231 RESID 64 (G): CA 45.534 45.534 44.345 1.189 RESID 64 (G): H 9.350 9.350 8.427 0.923 RESID 65 (K): N 119.208 119.208 124.689 -5.481 RESID 65 (K): HA 4.295 4.295 4.144 0.151 RESID 65 (K): C 177.456 177.456 176.552 0.904 RESID 65 (K): CA 56.530 56.530 57.196 -0.666 RESID 65 (K): CB 34.380 34.380 32.972 1.407 RESID 65 (K): H 8.333 8.333 8.740 -0.407 RESID 66 (V): N 122.256 122.256 123.185 -0.929 RESID 66 (V): HA 4.058 4.058 4.108 -0.050 RESID 66 (V): C 175.216 175.216 176.007 -0.791 RESID 66 (V): CA 62.123 62.123 60.762 1.361 RESID 66 (V): CB 33.178 33.178 34.754 -1.575 RESID 66 (V): H 8.641 8.641 8.154 0.487 RESID 67 (D): N 125.523 125.523 126.816 -1.293 RESID 67 (D): HA 4.702 4.702 4.619 0.083 RESID 67 (D): C 176.603 176.603 176.591 0.012 RESID 67 (D): CA 53.140 53.140 53.862 -0.722 RESID 67 (D): CB 40.986 40.986 39.349 1.637 RESID 67 (D): H 8.449 8.449 8.541 -0.092 RESID 68 (E): N 124.359 124.359 122.528 1.831 RESID 68 (E): HA 4.090 4.090 4.094 -0.004 RESID 68 (E): C 177.363 177.363 177.172 0.191 RESID 68 (E): CA 57.723 57.723 57.850 -0.127 RESID 68 (E): CB 29.524 29.524 29.352 0.172 RESID 68 (E): H 8.744 8.744 8.161 0.583 RESID 69 (S): N 115.431 115.431 112.993 2.438 RESID 69 (S): HA 4.323 4.323 4.303 0.020 RESID 69 (S): C 175.174 175.174 174.933 0.241 RESID 69 (S): CA 60.092 60.092 59.519 0.573 RESID 69 (S): CB 63.269 63.269 63.501 -0.232 RESID 69 (S): H 8.489 8.489 8.346 0.143 RESID 70 (K): N 121.620 121.620 121.349 0.271 RESID 70 (K): HA 4.402 4.402 4.497 -0.095 RESID 70 (K): C 176.113 176.113 174.956 1.157 RESID 70 (K): CA 55.327 55.327 54.638 0.689 RESID 70 (K): CB 32.469 32.469 33.590 -1.121 RESID 70 (K): H 7.674 7.674 7.487 0.187 RESID 71 (K): N 120.790 120.790 125.969 -5.179 RESID 71 (K): HA 4.401 4.401 4.275 0.126 RESID 71 (K): C 176.082 176.082 176.898 -0.816 RESID 71 (K): CA 56.618 56.618 56.122 0.496 RESID 71 (K): CB 33.219 33.219 33.327 -0.108 RESID 71 (K): H 7.706 7.706 8.519 -0.813 RESID 72 (R): N 121.972 121.972 122.681 -0.709 RESID 72 (R): HA 4.585 4.585 4.331 0.254 RESID 72 (R): C 175.131 175.131 175.364 -0.233 RESID 72 (R): CA 54.971 54.971 56.378 -1.407 RESID 72 (R): CB 32.338 32.338 31.247 1.091 RESID 72 (R): H 8.414 8.414 8.250 0.164 RESID 73 (K): N 121.176 121.176 118.800 2.376 RESID 73 (K): HA 4.915 4.915 4.551 0.364 RESID 73 (K): C 176.935 176.935 174.740 2.195 RESID 73 (K): CA 55.273 55.273 54.927 0.346 RESID 73 (K): CB 34.561 34.561 34.492 0.069 RESID 73 (K): H 8.386 8.386 8.361 0.025 RESID 74 (D): N 122.023 122.023 119.665 2.358 RESID 74 (D): HA 4.642 4.642 4.619 0.023 RESID 74 (D): C 177.387 177.387 178.078 -0.691 RESID 74 (D): CA 52.817 52.817 53.270 -0.453 RESID 74 (D): CB 40.969 40.969 42.410 -1.441 RESID 74 (D): H 8.575 8.575 8.541 0.034 RESID 75 (N): N 116.185 116.185 118.390 -2.205 RESID 75 (N): HA 4.527 4.527 4.485 0.042 RESID 75 (N): C 175.911 175.911 175.353 0.558 RESID 75 (N): CA 54.797 54.797 55.413 -0.616 RESID 75 (N): CB 38.208 38.208 38.125 0.083 RESID 75 (N): H 8.419 8.419 8.608 -0.189 RESID 76 (E): N 118.907 118.907 117.853 1.054 RESID 76 (E): HA 4.378 4.378 4.340 0.038 RESID 76 (E): C 176.475 176.475 176.271 0.204 RESID 76 (E): CA 56.177 56.177 56.060 0.117 RESID 76 (E): CB 30.076 30.076 29.235 0.841 RESID 76 (E): H 8.154 8.154 8.318 -0.164 RESID 77 (G): N 108.004 108.004 109.317 -1.313 RESID 77 (G): C 174.155 174.155 174.418 -0.263 RESID 77 (G): CA 45.230 45.230 45.503 -0.273 RESID 77 (G): H 8.094 8.094 7.788 0.306 RESID 78 (N): N 119.879 119.879 119.337 0.542 RESID 78 (N): HA 4.723 4.723 4.707 0.016 RESID 78 (N): C 174.939 174.939 174.828 0.111 RESID 78 (N): CA 52.930 52.930 53.625 -0.695 RESID 78 (N): CB 39.047 39.047 39.283 -0.236 RESID 78 (N): H 8.560 8.560 8.374 0.186 RESID 79 (E): N 121.609 121.609 116.235 5.374 RESID 79 (E): HA 4.475 4.475 4.660 -0.185 RESID 79 (E): C 176.208 176.208 174.658 1.550 RESID 79 (E): CA 56.618 56.618 55.745 0.873 RESID 79 (E): CB 30.573 30.573 31.382 -0.809 RESID 79 (E): H 8.679 8.679 8.050 0.629 RESID 80 (V): N 123.870 123.870 122.448 1.422 RESID 80 (V): HA 4.252 4.252 4.376 -0.124 RESID 80 (V): C 175.435 175.435 174.363 1.072 RESID 80 (V): CA 61.361 61.361 60.555 0.806 RESID 80 (V): CB 33.633 33.633 35.066 -1.433 RESID 80 (V): H 8.580 8.580 8.973 -0.393 RESID 81 (V): N 126.420 126.420 124.466 1.954 RESID 81 (V): HA 4.418 4.418 4.430 -0.012 RESID 81 (V): CA 59.626 59.626 58.041 1.585 RESID 81 (V): CB 33.062 33.062 32.929 0.133 RESID 81 (V): H 8.402 8.402 8.308 0.094 RESID 82 (P): HA 4.417 4.417 4.582 -0.165 RESID 82 (P): C 175.972 175.972 175.809 0.163 RESID 82 (P): CA 62.565 62.565 62.523 0.042 RESID 82 (P): CB 32.251 32.251 32.115 0.136 RESID 83 (K): N 121.636 121.636 124.734 -3.098 RESID 83 (K): HA 4.536 4.536 4.318 0.218 RESID 83 (K): CA 53.798 53.798 54.902 -1.104 RESID 83 (K): CB 32.409 32.409 32.432 -0.023 RESID 83 (K): H 8.294 8.294 8.250 0.044 RESID 84 (P): HA 4.284 4.284 4.316 -0.032 RESID 84 (P): C 176.764 176.764 175.639 1.125 RESID 84 (P): CA 62.493 62.493 63.180 -0.687 RESID 84 (P): CB 32.655 32.655 32.157 0.498 RESID 85 (Q): N 121.416 121.416 120.649 0.767 RESID 85 (Q): HA 4.132 4.132 4.182 -0.050 RESID 85 (Q): C 174.852 174.852 175.421 -0.569 RESID 85 (Q): CA 56.060 56.060 56.154 -0.094 RESID 85 (Q): CB 29.855 29.855 28.287 1.568 RESID 85 (Q): H 8.452 8.452 8.579 -0.127 RESID 86 (R): N 120.936 120.936 124.453 -3.517 RESID 86 (R): HA 5.172 5.172 4.812 0.360 RESID 86 (R): C 174.992 174.992 175.498 -0.506 RESID 86 (R): CA 54.402 54.402 54.506 -0.104 RESID 86 (R): CB 33.429 33.429 33.212 0.217 RESID 86 (R): H 8.250 8.250 8.400 -0.150 RESID 87 (H): N 120.565 120.565 122.094 -1.529 RESID 87 (H): HA 4.709 4.709 4.771 -0.062 RESID 87 (H): C 173.682 173.682 173.569 0.113 RESID 87 (H): CA 54.309 54.309 54.873 -0.564 RESID 87 (H): CB 33.219 33.219 30.683 2.536 RESID 87 (H): H 8.640 8.640 9.146 -0.506 RESID 88 (M): N 126.604 126.604 124.503 2.101 RESID 88 (M): HA 5.314 5.314 4.859 0.455 RESID 88 (M): C 173.456 173.456 173.720 -0.264 RESID 88 (M): CA 54.846 54.846 54.707 0.139 RESID 88 (M): CB 35.530 35.530 34.467 1.063 RESID 88 (M): H 8.732 8.732 8.619 0.113 RESID 89 (F): N 122.330 122.330 125.236 -2.906 RESID 89 (F): HA 5.204 5.204 5.223 -0.019 RESID 89 (F): C 174.358 174.358 174.951 -0.593 RESID 89 (F): CA 56.393 56.393 56.145 0.248 RESID 89 (F): CB 44.121 44.121 41.771 2.350 RESID 89 (F): H 9.010 9.010 8.890 0.120 RESID 90 (S): N 116.015 116.015 118.857 -2.842 RESID 90 (S): HA 5.688 5.688 4.739 0.949 RESID 90 (S): C 173.008 173.008 173.424 -0.416 RESID 90 (S): CA 56.662 56.662 58.717 -2.055 RESID 90 (S): CB 64.633 64.633 64.156 0.477 RESID 90 (S): H 8.668 8.668 8.877 -0.209 RESID 91 (F): N 120.694 120.694 122.952 -2.258 RESID 91 (F): HA 4.891 4.891 4.816 0.075 RESID 91 (F): C 174.404 174.404 176.021 -1.617 RESID 91 (F): CA 57.407 57.407 57.765 -0.358 RESID 91 (F): CB 43.362 43.362 42.337 1.026 RESID 91 (F): H 9.034 9.034 8.160 0.874 RESID 92 (N): N 115.828 115.828 115.467 0.361 RESID 92 (N): HA 5.091 5.091 4.913 0.178 RESID 92 (N): C 174.806 174.806 174.047 0.759 RESID 92 (N): CA 52.209 52.209 53.261 -1.052 RESID 92 (N): CB 39.968 39.968 40.603 -0.635 RESID 92 (N): H 9.124 9.124 9.092 0.032 RESID 93 (N): N 118.291 118.291 118.653 -0.362 RESID 93 (N): HA 4.896 4.896 4.843 0.053 RESID 93 (N): C 174.500 174.500 174.895 -0.395 RESID 93 (N): CA 52.983 52.983 52.369 0.614 RESID 93 (N): CB 41.935 41.935 40.565 1.371 RESID 93 (N): H 7.272 7.272 7.826 -0.554 RESID 94 (R): N 128.964 128.964 125.616 3.348 RESID 94 (R): HA 3.862 3.862 4.249 -0.387 RESID 94 (R): C 176.714 176.714 177.655 -0.941 RESID 94 (R): CA 59.161 59.161 58.607 0.554 RESID 94 (R): CB 30.096 30.096 29.989 0.107 RESID 94 (R): H 9.319 9.319 8.891 0.428 RESID 95 (T): N 115.620 115.620 117.289 -1.669 RESID 95 (T): HA 4.022 4.022 4.058 -0.036 RESID 95 (T): C 176.610 176.610 176.482 0.128 RESID 95 (T): CA 66.333 66.333 66.983 -0.650 RESID 95 (T): CB 68.284 68.284 68.478 -0.194 RESID 95 (T): H 7.997 7.997 7.772 0.225 RESID 96 (V): N 121.797 121.797 122.255 -0.458 RESID 96 (V): HA 3.769 3.769 3.567 0.202 RESID 96 (V): C 177.458 177.458 177.474 -0.016 RESID 96 (V): CA 66.023 66.023 66.850 -0.827 RESID 96 (V): CB 32.228 32.228 30.858 1.370 RESID 96 (V): H 7.590 7.590 8.720 -1.130 RESID 97 (M): N 117.351 117.351 116.771 0.580 RESID 97 (M): HA 2.326 2.326 3.503 -1.177 RESID 97 (M): C 177.129 177.129 177.500 -0.371 RESID 97 (M): CA 59.601 59.601 58.893 0.708 RESID 97 (M): CB 32.599 32.599 31.513 1.086 RESID 97 (M): H 7.324 7.324 8.067 -0.743 RESID 98 (D): N 118.005 118.005 120.481 -2.476 RESID 98 (D): HA 4.307 4.307 4.284 0.023 RESID 98 (D): C 178.760 178.760 178.185 0.575 RESID 98 (D): CA 57.695 57.695 57.800 -0.105 RESID 98 (D): CB 39.793 39.793 41.192 -1.399 RESID 98 (D): H 8.703 8.703 7.998 0.705 RESID 99 (N): N 120.289 120.289 117.225 3.064 RESID 99 (N): HA 4.475 4.475 4.552 -0.077 RESID 99 (N): C 178.049 178.049 177.387 0.662 RESID 99 (N): CA 56.120 56.120 55.122 0.998 RESID 99 (N): CB 38.484 38.484 38.043 0.441 RESID 99 (N): H 8.102 8.102 7.995 0.107 RESID 100 (I): N 121.008 121.008 122.476 -1.468 RESID 100 (I): HA 3.632 3.632 4.323 -0.691 RESID 100 (I): C 177.363 177.363 178.117 -0.754 RESID 100 (I): CA 62.735 62.735 63.767 -1.032 RESID 100 (I): CB 35.716 35.716 37.446 -1.730 RESID 100 (I): H 8.029 8.029 8.381 -0.352 RESID 101 (K): N 120.688 120.688 120.423 0.265 RESID 101 (K): HA 3.660 3.660 4.016 -0.356 RESID 101 (K): C 177.135 177.135 179.136 -2.001 RESID 101 (K): CA 60.407 60.407 59.708 0.699 RESID 101 (K): CB 32.896 32.896 31.991 0.905 RESID 101 (K): H 8.905 8.905 8.362 0.543 RESID 102 (M): N 116.315 116.315 116.100 0.215 RESID 102 (M): HA 4.217 4.217 4.245 -0.028 RESID 102 (M): C 178.914 178.914 177.781 1.133 RESID 102 (M): CA 58.524 58.524 58.963 -0.439 RESID 102 (M): CB 32.514 32.514 31.930 0.584 RESID 102 (M): H 8.051 8.051 8.176 -0.125 RESID 103 (T): N 118.115 118.115 117.730 0.385 RESID 103 (T): HA 4.072 4.072 3.905 0.167 RESID 103 (T): C 176.381 176.381 176.477 -0.096 RESID 103 (T): CA 66.307 66.307 67.330 -1.023 RESID 103 (T): CB 67.872 67.872 68.478 -0.606 RESID 103 (T): H 7.707 7.707 7.133 0.574 RESID 104 (L): N 119.344 119.344 121.344 -2.000 RESID 104 (L): HA 3.867 3.867 3.801 0.066 RESID 104 (L): C 178.001 178.001 178.811 -0.810 RESID 104 (L): CA 58.007 58.007 58.643 -0.636 RESID 104 (L): CB 42.747 42.747 41.399 1.348 RESID 104 (L): H 8.535 8.535 8.171 0.364 RESID 105 (Q): N 118.941 118.941 117.169 1.772 RESID 105 (Q): HA 3.921 3.921 3.894 0.027 RESID 105 (Q): C 178.769 178.769 178.772 -0.003 RESID 105 (Q): CA 59.332 59.332 59.186 0.146 RESID 105 (Q): CB 28.215 28.215 28.163 0.052 RESID 105 (Q): H 8.671 8.671 8.581 0.090 RESID 106 (Q): N 118.101 118.101 117.927 0.174 RESID 106 (Q): HA 4.001 4.001 4.128 -0.127 RESID 106 (Q): C 178.531 178.531 177.789 0.742 RESID 106 (Q): CA 58.720 58.720 58.340 0.380 RESID 106 (Q): CB 28.497 28.497 28.594 -0.097 RESID 106 (Q): H 7.584 7.584 7.712 -0.128 RESID 107 (I): N 120.124 120.124 117.988 2.136 RESID 107 (I): HA 3.468 3.468 3.929 -0.461 RESID 107 (I): C 177.495 177.495 177.940 -0.445 RESID 107 (I): CA 65.381 65.381 64.238 1.143 RESID 107 (I): CB 39.171 39.171 38.794 0.377 RESID 107 (I): H 7.810 7.810 7.835 -0.025 RESID 108 (I): N 117.537 117.537 121.790 -4.253 RESID 108 (I): HA 3.779 3.779 3.802 -0.023 RESID 108 (I): C 179.098 179.098 178.471 0.627 RESID 108 (I): CA 65.498 65.498 65.695 -0.197 RESID 108 (I): CB 38.179 38.179 37.572 0.607 RESID 108 (I): H 8.760 8.760 8.292 0.468 RESID 109 (S): N 114.087 114.087 114.823 -0.736 RESID 109 (S): HA 4.195 4.195 4.061 0.134 RESID 109 (S): C 176.243 176.243 176.169 0.074 RESID 109 (S): CA 61.703 61.703 62.301 -0.598 RESID 109 (S): CB 62.813 62.813 63.011 -0.198 RESID 109 (S): H 7.846 7.846 8.541 -0.695 RESID 110 (R): N 121.134 121.134 120.641 0.493 RESID 110 (R): HA 4.134 4.134 4.080 0.054 RESID 110 (R): C 178.622 178.622 176.904 1.718 RESID 110 (R): CA 58.494 58.494 58.497 -0.003 RESID 110 (R): CB 29.869 29.869 30.060 -0.191 RESID 110 (R): H 7.529 7.529 7.865 -0.336 RESID 111 (Y): N 117.237 117.237 117.340 -0.103 RESID 111 (Y): HA 4.750 4.750 4.513 0.237 RESID 111 (Y): C 177.148 177.148 177.347 -0.199 RESID 111 (Y): CA 57.885 57.885 60.107 -2.222 RESID 111 (Y): CB 37.510 37.510 39.521 -2.011 RESID 111 (Y): H 7.495 7.495 7.806 -0.311 RESID 112 (K): N 120.835 120.835 119.012 1.823 RESID 112 (K): HA 4.324 4.324 4.180 0.144 RESID 112 (K): C 177.413 177.413 178.040 -0.627 RESID 112 (K): CA 57.658 57.658 59.138 -1.480 RESID 112 (K): CB 32.803 32.803 32.226 0.577 RESID 112 (K): H 7.779 7.779 8.528 -0.749 RESID 113 (D): N 120.460 120.460 119.689 0.771 RESID 113 (D): HA 4.628 4.628 4.481 0.147 RESID 113 (D): C 176.557 176.557 176.545 0.012 RESID 113 (D): CA 54.538 54.538 56.014 -1.476 RESID 113 (D): CB 41.120 41.120 40.912 0.208 RESID 113 (D): H 8.220 8.220 7.932 0.288 RESID 114 (A): N 123.641 123.641 119.849 3.792 RESID 114 (A): HA 4.340 4.340 4.531 -0.191 RESID 114 (A): C 177.969 177.969 176.369 1.600 RESID 114 (A): CA 52.968 52.968 51.575 1.393 RESID 114 (A): CB 19.190 19.190 19.406 -0.216 RESID 114 (A): H 8.021 8.021 7.343 0.678 N HA C CA CB H RESID 3 (H): ----- -0.043 -0.219 -1.141 1.214 ----- RESID 4 (S): 0.369 0.174 0.359 -0.906 -0.820 0.148 RESID 5 (G): -0.107 ----- -1.020 -0.354 ----- -0.304 RESID 6 (A): 1.652 0.289 0.695 0.425 -0.301 0.002 RESID 7 (A): -6.218 -0.421 0.378 2.041 1.807 0.815 RESID 8 (I): 4.939 -0.074 0.721 -0.684 -0.181 0.431 RESID 9 (F): 0.504 -0.308 -0.576 0.750 -1.127 -0.627 RESID 10 (E): -1.106 -0.421 -0.167 -0.058 -0.469 0.066 RESID 11 (K): -5.359 -0.506 0.157 1.453 -0.977 -0.315 RESID 12 (V): 2.458 0.019 0.446 1.687 0.677 0.669 RESID 13 (S): -1.776 -0.026 0.788 0.998 0.088 -0.015 RESID 14 (G): -2.244 ----- 0.367 1.680 ----- -0.752 RESID 15 (I): 4.198 0.358 1.115 0.401 -0.156 0.428 RESID 16 (I): 4.019 0.380 -0.703 0.315 -0.155 0.458 RESID 17 (A): -3.295 -0.050 -0.389 1.077 0.789 0.448 RESID 18 (I): -3.872 0.129 -1.404 -0.421 0.702 0.307 RESID 19 (N): 2.286 0.012 0.828 -0.329 -1.906 0.184 RESID 20 (E): -1.996 0.045 1.119 -0.652 0.399 0.222 RESID 21 (D): -0.495 -0.045 0.015 1.524 -1.011 0.245 RESID 22 (V): -6.998 0.067 -2.418 -1.550 -0.083 -0.666 RESID 23 (S): -3.857 0.199 ----- -4.043 2.251 -0.354 RESID 24 (P): ----- 0.480 -1.762 -0.480 2.953 ----- RESID 25 (A): -6.353 0.455 -1.198 -0.817 1.002 -0.493 RESID 26 (E): -6.711 -0.421 -0.850 -0.260 0.797 -0.435 RESID 27 (L): -2.344 0.083 -0.490 0.461 0.835 -0.152 RESID 28 (T): -1.223 0.439 -0.589 -0.886 1.621 0.540 RESID 29 (W): -2.579 0.331 -0.682 -0.643 1.413 -0.092 RESID 30 (R): -4.515 -0.001 -0.697 0.008 0.855 -1.289 RESID 31 (S): -5.732 0.703 1.389 -0.988 0.639 -0.516 RESID 32 (T): 2.222 -0.080 0.648 0.433 -0.120 0.232 RESID 33 (D): -0.433 0.068 -0.231 -0.091 -0.478 0.012 RESID 34 (G): 1.998 ----- -1.018 -0.108 ----- 0.167 RESID 35 (D): -3.480 0.007 -1.224 -1.085 -0.261 -0.161 RESID 36 (K): 2.200 0.085 -0.133 -0.121 0.065 -0.601 RESID 37 (V): 0.542 -0.014 0.027 -1.459 0.938 -0.052 RESID 38 (H): -2.136 0.027 -0.772 1.317 0.967 -0.008 RESID 39 (T): 1.068 0.059 -0.342 -0.356 0.632 -0.029 RESID 40 (V): -0.300 -0.187 0.331 -0.495 0.198 0.211 RESID 41 (V): 1.123 -0.332 2.788 1.866 0.289 0.220 RESID 42 (L): 1.143 0.003 -1.985 0.390 -0.085 0.271 RESID 43 (S): -1.386 -0.067 -0.397 -1.294 -1.892 -1.218 RESID 44 (T): -3.559 0.294 -1.131 -1.737 0.928 0.052 RESID 45 (I): -1.606 -0.067 -1.477 -2.255 -0.436 -0.293 RESID 46 (D): -2.017 0.225 -0.384 -1.647 2.180 0.289 RESID 47 (K): -3.426 0.037 -1.446 0.552 0.594 -0.300 RESID 48 (L): 0.433 0.019 -1.045 -0.000 0.041 0.420 RESID 49 (Q): -0.308 0.591 0.080 -0.422 0.634 0.288 RESID 50 (A): -0.936 0.277 0.264 -0.859 1.590 0.952 RESID 51 (T): -2.018 0.094 ----- -1.843 -0.325 -0.457 RESID 52 (P): ----- 0.021 0.275 -0.278 0.159 ----- RESID 53 (A): 3.475 -0.104 -1.162 0.578 -0.450 0.590 RESID 54 (S): -4.594 -0.132 -0.182 -0.569 -0.368 -0.501 RESID 55 (S): -0.477 0.043 -0.089 -1.688 -0.098 -0.052 RESID 56 (E): 1.812 -0.244 1.085 0.784 -0.219 0.253 RESID 57 (K): -0.374 -0.459 0.177 1.918 -0.446 0.280 RESID 58 (M): 5.579 -0.901 -1.339 0.883 1.077 0.124 RESID 59 (M): -1.113 0.939 0.802 -0.695 1.258 -0.070 RESID 60 (L): -3.263 0.258 0.198 -0.453 0.925 -0.085 RESID 61 (R): -2.146 0.435 -0.850 -0.823 1.427 0.118 RESID 62 (L): -2.740 0.306 -0.221 0.140 -0.656 -0.182 RESID 63 (I): -2.171 0.343 0.919 0.633 1.980 -0.263 RESID 64 (G): -0.077 ----- -1.231 1.189 ----- 0.923 RESID 65 (K): -5.481 0.151 0.904 -0.666 1.407 -0.407 RESID 66 (V): -0.929 -0.050 -0.791 1.361 -1.575 0.487 RESID 67 (D): -1.293 0.083 0.012 -0.722 1.637 -0.092 RESID 68 (E): 1.831 -0.004 0.191 -0.127 0.172 0.583 RESID 69 (S): 2.438 0.020 0.241 0.573 -0.232 0.143 RESID 70 (K): 0.271 -0.095 1.157 0.689 -1.121 0.187 RESID 71 (K): -5.179 0.126 -0.816 0.496 -0.108 -0.813 RESID 72 (R): -0.709 0.254 -0.233 -1.407 1.091 0.164 RESID 73 (K): 2.376 0.364 2.195 0.346 0.069 0.025 RESID 74 (D): 2.358 0.023 -0.691 -0.453 -1.441 0.034 RESID 75 (N): -2.205 0.042 0.558 -0.616 0.083 -0.189 RESID 76 (E): 1.054 0.038 0.204 0.117 0.841 -0.164 RESID 77 (G): -1.313 ----- -0.263 -0.273 ----- 0.306 RESID 78 (N): 0.542 0.016 0.111 -0.695 -0.236 0.186 RESID 79 (E): 5.374 -0.185 1.550 0.873 -0.809 0.629 RESID 80 (V): 1.422 -0.124 1.072 0.806 -1.433 -0.393 RESID 81 (V): 1.954 -0.012 ----- 1.585 0.133 0.094 RESID 82 (P): ----- -0.165 0.163 0.042 0.136 ----- RESID 83 (K): -3.098 0.218 ----- -1.104 -0.023 0.044 RESID 84 (P): ----- -0.032 1.125 -0.687 0.498 ----- RESID 85 (Q): 0.767 -0.050 -0.569 -0.094 1.568 -0.127 RESID 86 (R): -3.517 0.360 -0.506 -0.104 0.217 -0.150 RESID 87 (H): -1.529 -0.062 0.113 -0.564 2.536 -0.506 RESID 88 (M): 2.101 0.455 -0.264 0.139 1.063 0.113 RESID 89 (F): -2.906 -0.019 -0.593 0.248 2.350 0.120 RESID 90 (S): -2.842 0.949 -0.416 -2.055 0.477 -0.209 RESID 91 (F): -2.258 0.075 -1.617 -0.358 1.026 0.874 RESID 92 (N): 0.361 0.178 0.759 -1.052 -0.635 0.032 RESID 93 (N): -0.362 0.053 -0.395 0.614 1.371 -0.554 RESID 94 (R): 3.348 -0.387 -0.941 0.554 0.107 0.428 RESID 95 (T): -1.669 -0.036 0.128 -0.650 -0.194 0.225 RESID 96 (V): -0.458 0.202 -0.016 -0.827 1.370 -1.130 RESID 97 (M): 0.580 -1.177 -0.371 0.708 1.086 -0.743 RESID 98 (D): -2.476 0.023 0.575 -0.105 -1.399 0.705 RESID 99 (N): 3.064 -0.077 0.662 0.998 0.441 0.107 RESID 100 (I): -1.468 -0.691 -0.754 -1.032 -1.730 -0.352 RESID 101 (K): 0.265 -0.356 -2.001 0.699 0.905 0.543 RESID 102 (M): 0.215 -0.028 1.133 -0.439 0.584 -0.125 RESID 103 (T): 0.385 0.167 -0.096 -1.023 -0.606 0.574 RESID 104 (L): -2.000 0.066 -0.810 -0.636 1.348 0.364 RESID 105 (Q): 1.772 0.027 -0.003 0.146 0.052 0.090 RESID 106 (Q): 0.174 -0.127 0.742 0.380 -0.097 -0.128 RESID 107 (I): 2.136 -0.461 -0.445 1.143 0.377 -0.025 RESID 108 (I): -4.253 -0.023 0.627 -0.197 0.607 0.468 RESID 109 (S): -0.736 0.134 0.074 -0.598 -0.198 -0.695 RESID 110 (R): 0.493 0.054 1.718 -0.003 -0.191 -0.336 RESID 111 (Y): -0.103 0.237 -0.199 -2.222 -2.011 -0.311 RESID 112 (K): 1.823 0.144 -0.627 -1.480 0.577 -0.749 RESID 113 (D): 0.771 0.147 0.012 -1.476 0.208 0.288 RESID 114 (A): 3.792 -0.191 1.600 1.393 -0.216 0.678 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 108 Average Difference: 0.625 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 118 Average Difference: -0.037 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 108 Average Difference: 0.089 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 113 Average Difference: 0.153 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 108 Average Difference: -0.287 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 108 Average Difference: 0.000 +/- 0.447 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 117.615 -4.395 RESID 2 (S): HA 4.409 4.409 4.374 0.035 RESID 2 (S): CA 58.565 58.565 58.534 0.031 RESID 2 (S): CB 63.414 63.414 63.479 -0.065 RESID 2 (S): H 8.081 8.081 8.504 -0.423 RESID 3 (H): HA 4.681 4.681 4.799 -0.118 RESID 3 (H): C 173.780 173.780 174.004 -0.224 RESID 3 (H): CA 56.289 56.289 56.195 0.094 RESID 3 (H): CB 31.190 31.190 29.696 1.494 RESID 4 (S): N 113.484 113.484 111.333 2.151 RESID 4 (S): HA 5.505 5.505 5.122 0.383 RESID 4 (S): C 173.501 173.501 172.759 0.742 RESID 4 (S): CA 56.954 56.954 57.370 -0.416 RESID 4 (S): CB 65.891 65.891 66.165 -0.274 RESID 4 (S): H 7.847 7.847 7.601 0.246 RESID 5 (G): N 106.967 106.967 106.105 0.862 RESID 5 (G): C 170.858 170.858 172.258 -1.400 RESID 5 (G): CA 45.450 45.450 45.619 -0.169 RESID 5 (G): H 8.372 8.372 8.717 -0.345 RESID 6 (A): N 125.195 125.195 124.523 0.672 RESID 6 (A): HA 4.959 4.959 4.566 0.393 RESID 6 (A): C 176.769 176.769 176.128 0.641 RESID 6 (A): CA 52.665 52.665 52.485 0.180 RESID 6 (A): CB 19.395 19.395 19.466 -0.071 RESID 6 (A): H 8.655 8.655 8.628 0.027 RESID 7 (A): N 119.996 119.996 126.105 -6.109 RESID 7 (A): HA 4.657 4.657 5.019 -0.362 RESID 7 (A): C 176.641 176.641 176.155 0.486 RESID 7 (A): CA 51.664 51.664 49.648 2.016 RESID 7 (A): CB 24.062 24.062 22.212 1.850 RESID 7 (A): H 8.394 8.394 7.934 0.460 RESID 8 (I): N 125.532 125.532 120.970 4.562 RESID 8 (I): HA 4.983 4.983 5.045 -0.062 RESID 8 (I): C 175.220 175.220 174.646 0.574 RESID 8 (I): CA 59.884 59.884 60.713 -0.829 RESID 8 (I): CB 39.627 39.627 39.339 0.288 RESID 8 (I): H 9.386 9.386 8.855 0.531 RESID 9 (F): N 128.767 128.767 128.863 -0.096 RESID 9 (F): HA 4.300 4.300 4.963 -0.663 RESID 9 (F): C 173.883 173.883 174.654 -0.771 RESID 9 (F): CA 56.269 56.269 55.689 0.580 RESID 9 (F): CB 39.568 39.568 40.514 -0.946 RESID 9 (F): H 8.459 8.459 8.994 -0.535 RESID 10 (E): N 126.457 126.457 127.415 -0.958 RESID 10 (E): HA 3.189 3.189 3.724 -0.535 RESID 10 (E): C 175.160 175.160 175.401 -0.241 RESID 10 (E): CA 56.736 56.736 56.786 -0.050 RESID 10 (E): CB 26.787 26.787 27.373 -0.586 RESID 10 (E): H 8.781 8.781 9.008 -0.227 RESID 11 (K): N 105.522 105.522 111.191 -5.669 RESID 11 (K): HA 3.392 3.392 3.902 -0.510 RESID 11 (K): C 175.487 175.487 175.324 0.163 RESID 11 (K): CA 58.485 58.485 57.481 1.004 RESID 11 (K): CB 30.123 30.123 30.803 -0.680 RESID 11 (K): H 7.943 7.943 8.400 -0.457 RESID 12 (V): N 123.689 123.689 120.971 2.718 RESID 12 (V): HA 4.410 4.410 4.412 -0.002 RESID 12 (V): C 175.056 175.056 174.544 0.512 RESID 12 (V): CA 61.731 61.731 60.233 1.498 RESID 12 (V): CB 34.285 34.285 33.896 0.389 RESID 12 (V): H 7.928 7.928 7.198 0.730 RESID 13 (S): N 121.836 121.836 123.213 -1.377 RESID 13 (S): HA 4.622 4.622 4.739 -0.117 RESID 13 (S): C 175.300 175.300 174.606 0.694 RESID 13 (S): CA 59.802 59.802 57.754 2.048 RESID 13 (S): CB 63.802 63.802 63.301 0.501 RESID 13 (S): H 8.876 8.876 8.728 0.148 RESID 14 (G): N 113.163 113.163 111.581 1.582 RESID 14 (G): C 172.710 172.710 172.374 0.336 RESID 14 (G): CA 46.539 46.539 44.664 1.875 RESID 14 (G): H 8.293 8.293 9.173 -0.880 RESID 15 (I): N 123.187 123.187 119.182 4.005 RESID 15 (I): HA 4.816 4.816 4.418 0.398 RESID 15 (I): C 175.337 175.337 174.187 1.150 RESID 15 (I): CA 59.289 59.289 58.855 0.434 RESID 15 (I): CB 41.576 41.576 41.520 0.056 RESID 15 (I): H 8.312 8.312 7.760 0.552 RESID 16 (I): N 127.686 127.686 123.599 4.087 RESID 16 (I): HA 4.984 4.984 4.672 0.312 RESID 16 (I): C 173.174 173.174 173.919 -0.745 RESID 16 (I): CA 59.710 59.710 59.477 0.233 RESID 16 (I): CB 41.731 41.731 42.009 -0.278 RESID 16 (I): H 9.437 9.437 8.629 0.808 RESID 17 (A): N 127.685 127.685 130.761 -3.076 RESID 17 (A): HA 5.085 5.085 5.055 0.030 RESID 17 (A): C 176.150 176.150 176.346 -0.196 RESID 17 (A): CA 51.438 51.438 50.472 0.966 RESID 17 (A): CB 22.193 22.193 21.682 0.511 RESID 17 (A): H 8.967 8.967 8.643 0.324 RESID 18 (I): N 122.208 122.208 125.457 -3.249 RESID 18 (I): HA 4.605 4.605 4.397 0.208 RESID 18 (I): C 174.221 174.221 175.464 -1.243 RESID 18 (I): CA 60.623 60.623 61.036 -0.413 RESID 18 (I): CB 39.112 39.112 38.385 0.727 RESID 18 (I): H 8.671 8.671 8.417 0.254 RESID 19 (N): N 127.465 127.465 126.032 1.433 RESID 19 (N): HA 5.056 5.056 4.958 0.098 RESID 19 (N): C 174.699 174.699 173.992 0.707 RESID 19 (N): CA 51.628 51.628 52.077 -0.449 RESID 19 (N): CB 39.483 39.483 41.528 -2.045 RESID 19 (N): H 9.368 9.368 9.141 0.227 RESID 20 (E): N 121.531 121.531 125.007 -3.476 RESID 20 (E): HA 4.679 4.679 4.527 0.152 RESID 20 (E): C 176.086 176.086 174.677 1.409 RESID 20 (E): CA 55.821 55.821 56.221 -0.400 RESID 20 (E): CB 30.862 30.862 29.947 0.915 RESID 20 (E): H 9.037 9.037 8.735 0.302 RESID 21 (D): N 121.027 121.027 122.546 -1.519 RESID 21 (D): HA 4.617 4.617 4.656 -0.039 RESID 21 (D): C 175.619 175.619 175.808 -0.189 RESID 21 (D): CA 55.514 55.514 53.788 1.726 RESID 21 (D): CB 40.466 40.466 41.757 -1.291 RESID 21 (D): H 8.718 8.718 8.459 0.259 RESID 22 (V): N 112.994 112.994 119.299 -6.305 RESID 22 (V): HA 4.314 4.314 4.294 0.020 RESID 22 (V): C 173.348 173.348 175.774 -2.426 RESID 22 (V): CA 59.105 59.105 60.698 -1.593 RESID 22 (V): CB 33.997 33.997 33.311 0.686 RESID 22 (V): H 6.836 6.836 7.480 -0.644 RESID 23 (S): N 114.901 114.901 119.120 -4.219 RESID 23 (S): HA 4.727 4.727 4.582 0.145 RESID 23 (S): CA 53.980 53.980 57.674 -3.694 RESID 23 (S): CB 64.760 64.760 62.265 2.495 RESID 23 (S): H 8.037 8.037 8.348 -0.311 RESID 24 (P): HA 4.759 4.759 4.310 0.449 RESID 24 (P): C 174.725 174.725 176.412 -1.687 RESID 24 (P): CA 62.802 62.802 63.364 -0.562 RESID 24 (P): CB 34.717 34.717 31.736 2.981 RESID 25 (A): N 120.409 120.409 127.234 -6.825 RESID 25 (A): HA 4.505 4.505 4.014 0.491 RESID 25 (A): C 175.721 175.721 176.899 -1.178 RESID 25 (A): CA 52.529 52.529 53.351 -0.822 RESID 25 (A): CB 20.511 20.511 19.491 1.020 RESID 25 (A): H 7.976 7.976 8.341 -0.365 RESID 26 (E): N 115.349 115.349 121.713 -6.364 RESID 26 (E): HA 5.044 5.044 5.567 -0.523 RESID 26 (E): C 174.523 174.523 175.334 -0.811 RESID 26 (E): CA 54.015 54.015 54.168 -0.153 RESID 26 (E): CB 34.441 34.441 33.992 0.449 RESID 26 (E): H 7.847 7.847 8.199 -0.352 RESID 27 (L): N 124.629 124.629 125.738 -1.109 RESID 27 (L): HA 5.043 5.043 5.068 -0.025 RESID 27 (L): C 174.666 174.666 175.191 -0.525 RESID 27 (L): CA 53.724 53.724 53.190 0.534 RESID 27 (L): CB 45.693 45.693 44.954 0.739 RESID 27 (L): H 8.892 8.892 9.059 -0.167 RESID 28 (T): N 121.622 121.622 122.153 -0.531 RESID 28 (T): HA 5.195 5.195 4.779 0.416 RESID 28 (T): C 172.580 172.580 173.190 -0.610 RESID 28 (T): CA 61.093 61.093 62.483 -1.390 RESID 28 (T): CB 71.437 71.437 69.572 1.865 RESID 28 (T): H 9.287 9.287 8.753 0.534 RESID 29 (W): N 128.858 128.858 131.532 -2.674 RESID 29 (W): HA 5.444 5.444 5.186 0.258 RESID 29 (W): C 173.841 173.841 174.535 -0.694 RESID 29 (W): CA 55.788 55.788 56.185 -0.397 RESID 29 (W): CB 32.170 32.170 30.821 1.349 RESID 29 (W): H 9.417 9.417 9.410 0.007 RESID 30 (R): N 126.363 126.363 130.880 -4.517 RESID 30 (R): HA 4.821 4.821 4.797 0.024 RESID 30 (R): C 174.691 174.691 175.508 -0.817 RESID 30 (R): CA 53.280 53.280 53.496 -0.216 RESID 30 (R): CB 33.787 33.787 32.957 0.830 RESID 30 (R): H 7.606 7.606 8.845 -1.239 RESID 31 (S): N 118.374 118.374 123.981 -5.607 RESID 31 (S): HA 4.474 4.474 3.720 0.754 RESID 31 (S): C 176.390 176.390 174.934 1.456 RESID 31 (S): CA 57.733 57.733 58.958 -1.225 RESID 31 (S): CB 64.241 64.241 63.724 0.517 RESID 31 (S): H 8.092 8.092 8.719 -0.627 RESID 32 (T): N 119.285 119.285 116.509 2.776 RESID 32 (T): HA 3.847 3.847 3.902 -0.055 RESID 32 (T): C 175.560 175.560 175.942 -0.382 RESID 32 (T): CA 66.124 66.124 66.124 -0.000 RESID 32 (T): CB 68.466 68.466 68.546 -0.080 RESID 32 (T): H 8.543 8.543 8.208 0.335 RESID 33 (D): N 117.266 117.266 118.906 -1.640 RESID 33 (D): HA 4.620 4.620 4.487 0.133 RESID 33 (D): C 177.018 177.018 177.032 -0.014 RESID 33 (D): CA 54.339 54.339 54.455 -0.116 RESID 33 (D): CB 41.039 41.039 41.137 -0.098 RESID 33 (D): H 8.225 8.225 8.359 -0.134 RESID 34 (G): N 109.131 109.131 107.055 2.076 RESID 34 (G): C 173.706 173.706 174.692 -0.986 RESID 34 (G): CA 45.385 45.385 45.296 0.089 RESID 34 (G): H 7.927 7.927 7.501 0.426 RESID 35 (D): N 117.993 117.993 121.424 -3.431 RESID 35 (D): HA 4.510 4.510 4.594 -0.084 RESID 35 (D): C 175.306 175.306 176.577 -1.271 RESID 35 (D): CA 54.864 54.864 55.247 -0.383 RESID 35 (D): CB 41.079 41.079 41.972 -0.894 RESID 35 (D): H 8.254 8.254 8.106 0.148 RESID 36 (K): N 120.358 120.358 119.593 0.765 RESID 36 (K): HA 4.834 4.834 4.546 0.288 RESID 36 (K): C 174.470 174.470 175.122 -0.652 RESID 36 (K): CA 55.514 55.514 56.489 -0.974 RESID 36 (K): CB 35.770 35.770 33.812 1.958 RESID 36 (K): H 7.762 7.762 7.936 -0.174 RESID 37 (V): N 121.764 121.764 123.008 -1.244 RESID 37 (V): HA 5.266 5.266 5.209 0.057 RESID 37 (V): C 175.070 175.070 174.852 0.218 RESID 37 (V): CA 60.287 60.287 61.201 -0.914 RESID 37 (V): CB 35.927 35.927 34.633 1.294 RESID 37 (V): H 8.541 8.541 8.553 -0.012 RESID 38 (H): N 126.146 126.146 128.860 -2.714 RESID 38 (H): HA 5.033 5.033 4.949 0.084 RESID 38 (H): C 173.255 173.255 174.001 -0.746 RESID 38 (H): CA 55.786 55.786 54.348 1.438 RESID 38 (H): CB 33.911 33.911 32.456 1.455 RESID 38 (H): H 9.657 9.657 9.624 0.033 RESID 39 (T): N 124.391 124.391 123.206 1.185 RESID 39 (T): HA 5.156 5.156 4.973 0.183 RESID 39 (T): C 173.060 173.060 173.701 -0.641 RESID 39 (T): CA 61.560 61.560 61.983 -0.423 RESID 39 (T): CB 70.687 70.687 69.790 0.896 RESID 39 (T): H 8.409 8.409 8.491 -0.082 RESID 40 (V): N 125.985 125.985 126.088 -0.103 RESID 40 (V): HA 3.942 3.942 4.222 -0.280 RESID 40 (V): C 174.674 174.674 174.605 0.069 RESID 40 (V): CA 60.322 60.322 61.090 -0.768 RESID 40 (V): CB 34.328 34.328 34.507 -0.179 RESID 40 (V): H 9.401 9.401 9.257 0.144 RESID 41 (V): N 129.778 129.778 128.474 1.304 RESID 41 (V): HA 3.976 3.976 4.266 -0.290 RESID 41 (V): C 179.340 179.340 176.465 2.875 RESID 41 (V): CA 63.698 63.698 62.166 1.532 RESID 41 (V): CB 30.943 30.943 31.339 -0.396 RESID 41 (V): H 9.037 9.037 8.864 0.173 RESID 42 (L): N 130.014 130.014 129.748 0.266 RESID 42 (L): HA 3.942 3.942 4.003 -0.061 RESID 42 (L): C 176.077 176.077 178.225 -2.148 RESID 42 (L): CA 58.613 58.613 58.046 0.567 RESID 42 (L): CB 40.702 40.702 40.557 0.145 RESID 42 (L): H 9.191 9.191 9.040 0.151 RESID 43 (S): N 109.688 109.688 111.398 -1.710 RESID 43 (S): HA 3.910 3.910 3.868 0.042 RESID 43 (S): C 175.364 175.364 175.504 -0.140 RESID 43 (S): CA 59.565 59.565 60.322 -0.757 RESID 43 (S): CB 61.202 61.202 62.679 -1.477 RESID 43 (S): H 6.970 6.970 8.267 -1.297 RESID 44 (T): N 110.354 110.354 112.909 -2.555 RESID 44 (T): HA 4.501 4.501 4.243 0.258 RESID 44 (T): C 173.394 173.394 175.080 -1.686 RESID 44 (T): CA 62.031 62.031 63.344 -1.313 RESID 44 (T): CB 69.800 69.800 69.096 0.704 RESID 44 (T): H 7.654 7.654 7.360 0.294 RESID 45 (I): N 120.858 120.858 122.796 -1.938 RESID 45 (I): HA 4.303 4.303 4.197 0.106 RESID 45 (I): C 173.755 173.755 176.471 -2.716 RESID 45 (I): CA 57.813 57.813 60.859 -3.046 RESID 45 (I): CB 36.420 36.420 36.343 0.077 RESID 45 (I): H 7.092 7.092 7.546 -0.454 RESID 46 (D): N 126.504 126.504 130.197 -3.693 RESID 46 (D): HA 4.711 4.711 4.513 0.198 RESID 46 (D): C 175.349 175.349 175.727 -0.378 RESID 46 (D): CA 54.768 54.768 56.708 -1.940 RESID 46 (D): CB 44.576 44.576 42.349 2.227 RESID 46 (D): H 9.336 9.336 8.748 0.588 RESID 47 (K): N 111.972 111.972 115.220 -3.248 RESID 47 (K): HA 4.777 4.777 4.768 0.009 RESID 47 (K): C 172.777 172.777 174.423 -1.646 RESID 47 (K): CA 54.606 54.606 54.082 0.524 RESID 47 (K): CB 36.723 36.723 35.925 0.798 RESID 47 (K): H 7.548 7.548 7.950 -0.402 RESID 48 (L): N 123.104 123.104 123.330 -0.226 RESID 48 (L): HA 5.144 5.144 5.226 -0.082 RESID 48 (L): C 174.786 174.786 175.709 -0.923 RESID 48 (L): CA 53.158 53.158 53.025 0.133 RESID 48 (L): CB 45.152 45.152 45.382 -0.230 RESID 48 (L): H 8.943 8.943 8.532 0.411 RESID 49 (Q): N 121.369 121.369 122.353 -0.984 RESID 49 (Q): HA 5.300 5.300 4.775 0.525 RESID 49 (Q): C 174.555 174.555 174.078 0.477 RESID 49 (Q): CA 53.453 53.453 53.457 -0.004 RESID 49 (Q): CB 33.725 33.725 33.143 0.582 RESID 49 (Q): H 9.206 9.206 9.047 0.159 RESID 50 (A): N 122.404 122.404 122.994 -0.590 RESID 50 (A): HA 5.744 5.744 5.137 0.607 RESID 50 (A): C 176.893 176.893 177.128 -0.235 RESID 50 (A): CA 50.451 50.451 51.327 -0.876 RESID 50 (A): CB 24.228 24.228 22.107 2.121 RESID 50 (A): H 9.183 9.183 8.431 0.752 RESID 51 (T): N 112.947 112.947 116.053 -3.106 RESID 51 (T): HA 4.551 4.551 4.378 0.173 RESID 51 (T): CA 59.100 59.100 61.835 -2.735 RESID 51 (T): CB 67.909 67.909 68.561 -0.652 RESID 51 (T): H 8.251 8.251 8.504 -0.253 RESID 52 (P): HA 4.528 4.528 4.490 0.038 RESID 52 (P): C 178.237 178.237 177.583 0.654 RESID 52 (P): CA 62.403 62.403 62.544 -0.141 RESID 52 (P): CB 32.651 32.651 32.104 0.547 RESID 53 (A): N 125.719 125.719 123.107 2.612 RESID 53 (A): HA 4.046 4.046 4.124 -0.078 RESID 53 (A): C 177.483 177.483 178.413 -0.930 RESID 53 (A): CA 54.810 54.810 54.482 0.328 RESID 53 (A): CB 18.059 18.059 18.793 -0.734 RESID 53 (A): H 8.977 8.977 8.500 0.477 RESID 54 (S): N 107.182 107.182 111.237 -4.055 RESID 54 (S): HA 4.243 4.243 4.332 -0.089 RESID 54 (S): C 174.749 174.749 175.129 -0.380 RESID 54 (S): CA 58.017 58.017 58.683 -0.666 RESID 54 (S): CB 62.948 62.948 63.143 -0.195 RESID 54 (S): H 7.580 7.580 7.972 -0.392 RESID 55 (S): N 117.153 117.153 117.149 0.004 RESID 55 (S): HA 4.475 4.475 4.433 0.042 RESID 55 (S): C 174.748 174.748 174.780 -0.032 RESID 55 (S): CA 57.377 57.377 57.956 -0.580 RESID 55 (S): CB 63.926 63.926 64.235 -0.309 RESID 55 (S): H 7.638 7.638 7.385 0.253 RESID 56 (E): N 124.695 124.695 123.862 0.833 RESID 56 (E): HA 4.158 4.158 4.362 -0.204 RESID 56 (E): C 177.700 177.700 176.694 1.006 RESID 56 (E): CA 57.709 57.709 57.409 0.300 RESID 56 (E): CB 29.609 29.609 29.729 -0.120 RESID 56 (E): H 8.849 8.849 8.790 0.059 RESID 57 (K): N 119.271 119.271 118.887 0.384 RESID 57 (K): HA 4.279 4.279 4.632 -0.353 RESID 57 (K): C 175.724 175.724 175.058 0.666 RESID 57 (K): CA 55.936 55.936 54.763 1.173 RESID 57 (K): CB 33.696 33.696 34.474 -0.778 RESID 57 (K): H 8.131 8.131 7.556 0.575 RESID 58 (M): N 123.812 123.812 117.643 6.169 RESID 58 (M): HA 4.300 4.300 5.122 -0.822 RESID 58 (M): C 173.986 173.986 175.288 -1.302 RESID 58 (M): CA 55.182 55.182 54.086 1.096 RESID 58 (M): CB 35.153 35.153 33.352 1.801 RESID 58 (M): H 8.852 8.852 8.694 0.158 RESID 59 (M): N 120.577 120.577 120.138 0.439 RESID 59 (M): HA 5.867 5.867 5.032 0.835 RESID 59 (M): C 174.295 174.295 173.749 0.546 RESID 59 (M): CA 54.993 54.993 55.637 -0.644 RESID 59 (M): CB 39.392 39.392 38.101 1.291 RESID 59 (M): H 8.398 8.398 8.386 0.012 RESID 60 (L): N 118.074 118.074 119.171 -1.097 RESID 60 (L): HA 5.605 5.605 5.340 0.265 RESID 60 (L): C 175.431 175.431 175.287 0.144 RESID 60 (L): CA 53.228 53.228 54.197 -0.969 RESID 60 (L): CB 47.564 47.564 47.376 0.188 RESID 60 (L): H 9.111 9.111 9.222 -0.111 RESID 61 (R): N 121.153 121.153 121.845 -0.692 RESID 61 (R): HA 5.424 5.424 4.651 0.773 RESID 61 (R): C 173.401 173.401 174.111 -0.710 RESID 61 (R): CA 54.871 54.871 55.687 -0.816 RESID 61 (R): CB 35.008 35.008 33.565 1.443 RESID 61 (R): H 9.304 9.304 8.907 0.397 RESID 62 (L): N 126.808 126.808 129.223 -2.415 RESID 62 (L): HA 5.084 5.084 4.848 0.236 RESID 62 (L): C 175.411 175.411 175.746 -0.335 RESID 62 (L): CA 54.627 54.627 54.312 0.315 RESID 62 (L): CB 43.161 43.161 43.792 -0.631 RESID 62 (L): H 9.276 9.276 9.039 0.237 RESID 63 (I): N 123.262 123.262 124.281 -1.019 RESID 63 (I): HA 4.629 4.629 4.270 0.359 RESID 63 (I): C 176.350 176.350 176.009 0.341 RESID 63 (I): CA 59.694 59.694 58.965 0.729 RESID 63 (I): CB 38.320 38.320 37.135 1.185 RESID 63 (I): H 8.953 8.953 9.158 -0.205 RESID 64 (G): N 115.430 115.430 114.745 0.685 RESID 64 (G): C 172.416 172.416 173.379 -0.963 RESID 64 (G): CA 45.534 45.534 43.790 1.744 RESID 64 (G): H 9.350 9.350 8.915 0.435 RESID 65 (K): N 119.208 119.208 122.235 -3.027 RESID 65 (K): HA 4.295 4.295 4.126 0.169 RESID 65 (K): C 177.456 177.456 176.683 0.773 RESID 65 (K): CA 56.530 56.530 57.522 -0.992 RESID 65 (K): CB 34.380 34.380 32.813 1.567 RESID 65 (K): H 8.333 8.333 8.543 -0.210 RESID 66 (V): N 122.256 122.256 122.746 -0.490 RESID 66 (V): HA 4.058 4.058 4.154 -0.096 RESID 66 (V): C 175.216 175.216 175.315 -0.099 RESID 66 (V): CA 62.123 62.123 61.298 0.825 RESID 66 (V): CB 33.178 33.178 34.045 -0.867 RESID 66 (V): H 8.641 8.641 8.223 0.418 RESID 67 (D): N 125.523 125.523 126.035 -0.512 RESID 67 (D): HA 4.702 4.702 4.619 0.083 RESID 67 (D): C 176.603 176.603 175.876 0.727 RESID 67 (D): CA 53.140 53.140 53.579 -0.439 RESID 67 (D): CB 40.986 40.986 39.828 1.157 RESID 67 (D): H 8.449 8.449 8.582 -0.133 RESID 68 (E): N 124.359 124.359 122.684 1.675 RESID 68 (E): HA 4.090 4.090 4.015 0.075 RESID 68 (E): C 177.363 177.363 177.636 -0.273 RESID 68 (E): CA 57.723 57.723 58.520 -0.797 RESID 68 (E): CB 29.524 29.524 29.801 -0.277 RESID 68 (E): H 8.744 8.744 8.042 0.702 RESID 69 (S): N 115.431 115.431 114.845 0.586 RESID 69 (S): HA 4.323 4.323 4.388 -0.065 RESID 69 (S): C 175.174 175.174 175.687 -0.513 RESID 69 (S): CA 60.092 60.092 60.006 0.086 RESID 69 (S): CB 63.269 63.269 63.333 -0.063 RESID 69 (S): H 8.489 8.489 8.285 0.204 RESID 70 (K): N 121.620 121.620 122.945 -1.325 RESID 70 (K): HA 4.402 4.402 4.381 0.021 RESID 70 (K): C 176.113 176.113 175.592 0.521 RESID 70 (K): CA 55.327 55.327 55.291 0.036 RESID 70 (K): CB 32.469 32.469 30.482 1.988 RESID 70 (K): H 7.674 7.674 8.077 -0.403 RESID 71 (K): N 120.790 120.790 121.119 -0.329 RESID 71 (K): HA 4.401 4.401 3.985 0.416 RESID 71 (K): C 176.082 176.082 176.924 -0.842 RESID 71 (K): CA 56.618 56.618 57.252 -0.634 RESID 71 (K): CB 33.219 33.219 32.340 0.879 RESID 71 (K): H 7.706 7.706 7.797 -0.091 RESID 72 (R): N 121.972 121.972 123.731 -1.759 RESID 72 (R): HA 4.585 4.585 4.183 0.402 RESID 72 (R): C 175.131 175.131 175.047 0.084 RESID 72 (R): CA 54.971 54.971 56.715 -1.744 RESID 72 (R): CB 32.338 32.338 31.173 1.165 RESID 72 (R): H 8.414 8.414 8.109 0.305 RESID 73 (K): N 121.176 121.176 118.373 2.803 RESID 73 (K): HA 4.915 4.915 4.535 0.380 RESID 73 (K): C 176.935 176.935 174.628 2.307 RESID 73 (K): CA 55.273 55.273 54.971 0.302 RESID 73 (K): CB 34.561 34.561 34.459 0.102 RESID 73 (K): H 8.386 8.386 8.312 0.074 RESID 74 (D): N 122.023 122.023 121.865 0.158 RESID 74 (D): HA 4.642 4.642 4.495 0.147 RESID 74 (D): C 177.387 177.387 177.460 -0.073 RESID 74 (D): CA 52.817 52.817 53.410 -0.593 RESID 74 (D): CB 40.969 40.969 42.685 -1.716 RESID 74 (D): H 8.575 8.575 8.627 -0.052 RESID 75 (N): N 116.185 116.185 117.790 -1.605 RESID 75 (N): HA 4.527 4.527 4.475 0.052 RESID 75 (N): C 175.911 175.911 175.578 0.333 RESID 75 (N): CA 54.797 54.797 55.645 -0.848 RESID 75 (N): CB 38.208 38.208 38.509 -0.301 RESID 75 (N): H 8.419 8.419 8.668 -0.249 RESID 76 (E): N 118.907 118.907 116.325 2.582 RESID 76 (E): HA 4.378 4.378 4.427 -0.049 RESID 76 (E): C 176.475 176.475 176.465 0.010 RESID 76 (E): CA 56.177 56.177 55.757 0.420 RESID 76 (E): CB 30.076 30.076 29.964 0.112 RESID 76 (E): H 8.154 8.154 8.009 0.145 RESID 77 (G): N 108.004 108.004 109.034 -1.030 RESID 77 (G): C 174.155 174.155 174.994 -0.839 RESID 77 (G): CA 45.230 45.230 45.784 -0.554 RESID 77 (G): H 8.094 8.094 8.472 -0.378 RESID 78 (N): N 119.879 119.879 117.187 2.692 RESID 78 (N): HA 4.723 4.723 4.450 0.273 RESID 78 (N): C 174.939 174.939 175.112 -0.173 RESID 78 (N): CA 52.930 52.930 54.910 -1.980 RESID 78 (N): CB 39.047 39.047 38.780 0.267 RESID 78 (N): H 8.560 8.560 8.170 0.390 RESID 79 (E): N 121.609 121.609 116.059 5.550 RESID 79 (E): HA 4.475 4.475 4.191 0.284 RESID 79 (E): C 176.208 176.208 174.605 1.603 RESID 79 (E): CA 56.618 56.618 56.534 0.084 RESID 79 (E): CB 30.573 30.573 29.189 1.384 RESID 79 (E): H 8.679 8.679 8.446 0.233 RESID 80 (V): N 123.870 123.870 122.051 1.819 RESID 80 (V): HA 4.252 4.252 4.414 -0.162 RESID 80 (V): C 175.435 175.435 174.714 0.721 RESID 80 (V): CA 61.361 61.361 61.004 0.357 RESID 80 (V): CB 33.633 33.633 34.925 -1.292 RESID 80 (V): H 8.580 8.580 8.811 -0.231 RESID 81 (V): N 126.420 126.420 124.153 2.267 RESID 81 (V): HA 4.418 4.418 4.452 -0.034 RESID 81 (V): CA 59.626 59.626 58.484 1.141 RESID 81 (V): CB 33.062 33.062 33.108 -0.046 RESID 81 (V): H 8.402 8.402 8.330 0.072 RESID 82 (P): HA 4.417 4.417 4.575 -0.158 RESID 82 (P): C 175.972 175.972 175.464 0.508 RESID 82 (P): CA 62.565 62.565 62.552 0.013 RESID 82 (P): CB 32.251 32.251 32.432 -0.181 RESID 83 (K): N 121.636 121.636 121.354 0.282 RESID 83 (K): HA 4.536 4.536 4.409 0.127 RESID 83 (K): CA 53.798 53.798 54.442 -0.644 RESID 83 (K): CB 32.409 32.409 32.425 -0.016 RESID 83 (K): H 8.294 8.294 8.320 -0.026 RESID 84 (P): HA 4.284 4.284 4.356 -0.072 RESID 84 (P): C 176.764 176.764 175.749 1.015 RESID 84 (P): CA 62.493 62.493 63.257 -0.764 RESID 84 (P): CB 32.655 32.655 31.998 0.657 RESID 85 (Q): N 121.416 121.416 121.421 -0.005 RESID 85 (Q): HA 4.132 4.132 4.222 -0.090 RESID 85 (Q): C 174.852 174.852 175.474 -0.622 RESID 85 (Q): CA 56.060 56.060 56.037 0.023 RESID 85 (Q): CB 29.855 29.855 28.915 0.940 RESID 85 (Q): H 8.452 8.452 8.549 -0.097 RESID 86 (R): N 120.936 120.936 122.665 -1.729 RESID 86 (R): HA 5.172 5.172 4.890 0.282 RESID 86 (R): C 174.992 174.992 175.296 -0.304 RESID 86 (R): CA 54.402 54.402 54.085 0.317 RESID 86 (R): CB 33.429 33.429 34.089 -0.660 RESID 86 (R): H 8.250 8.250 8.290 -0.040 RESID 87 (H): N 120.565 120.565 119.354 1.211 RESID 87 (H): HA 4.709 4.709 4.822 -0.113 RESID 87 (H): C 173.682 173.682 172.929 0.753 RESID 87 (H): CA 54.309 54.309 54.708 -0.399 RESID 87 (H): CB 33.219 33.219 31.498 1.721 RESID 87 (H): H 8.640 8.640 8.762 -0.122 RESID 88 (M): N 126.604 126.604 124.215 2.389 RESID 88 (M): HA 5.314 5.314 4.406 0.908 RESID 88 (M): C 173.456 173.456 173.670 -0.214 RESID 88 (M): CA 54.846 54.846 54.182 0.664 RESID 88 (M): CB 35.530 35.530 34.269 1.261 RESID 88 (M): H 8.732 8.732 8.695 0.037 RESID 89 (F): N 122.330 122.330 124.152 -1.822 RESID 89 (F): HA 5.204 5.204 5.453 -0.249 RESID 89 (F): C 174.358 174.358 174.795 -0.437 RESID 89 (F): CA 56.393 56.393 55.217 1.176 RESID 89 (F): CB 44.121 44.121 40.414 3.707 RESID 89 (F): H 9.010 9.010 8.198 0.812 RESID 90 (S): N 116.015 116.015 117.023 -1.008 RESID 90 (S): HA 5.688 5.688 4.743 0.945 RESID 90 (S): C 173.008 173.008 173.309 -0.301 RESID 90 (S): CA 56.662 56.662 57.173 -0.511 RESID 90 (S): CB 64.633 64.633 64.062 0.571 RESID 90 (S): H 8.668 8.668 8.909 -0.241 RESID 91 (F): N 120.694 120.694 124.278 -3.584 RESID 91 (F): HA 4.891 4.891 4.911 -0.020 RESID 91 (F): C 174.404 174.404 176.126 -1.722 RESID 91 (F): CA 57.407 57.407 57.455 -0.048 RESID 91 (F): CB 43.362 43.362 42.482 0.880 RESID 91 (F): H 9.034 9.034 8.142 0.892 RESID 92 (N): N 115.828 115.828 116.464 -0.636 RESID 92 (N): HA 5.091 5.091 4.886 0.205 RESID 92 (N): C 174.806 174.806 174.102 0.704 RESID 92 (N): CA 52.209 52.209 53.455 -1.246 RESID 92 (N): CB 39.968 39.968 40.419 -0.451 RESID 92 (N): H 9.124 9.124 9.124 -0.000 RESID 93 (N): N 118.291 118.291 117.817 0.474 RESID 93 (N): HA 4.896 4.896 4.854 0.042 RESID 93 (N): C 174.500 174.500 175.131 -0.631 RESID 93 (N): CA 52.983 52.983 51.894 1.089 RESID 93 (N): CB 41.935 41.935 40.411 1.524 RESID 93 (N): H 7.272 7.272 7.846 -0.574 RESID 94 (R): N 128.964 128.964 126.752 2.212 RESID 94 (R): HA 3.862 3.862 4.096 -0.234 RESID 94 (R): C 176.714 176.714 177.634 -0.920 RESID 94 (R): CA 59.161 59.161 58.452 0.709 RESID 94 (R): CB 30.096 30.096 30.011 0.086 RESID 94 (R): H 9.319 9.319 9.012 0.307 RESID 95 (T): N 115.620 115.620 116.851 -1.231 RESID 95 (T): HA 4.022 4.022 4.020 0.002 RESID 95 (T): C 176.610 176.610 176.106 0.504 RESID 95 (T): CA 66.333 66.333 66.653 -0.320 RESID 95 (T): CB 68.284 68.284 68.592 -0.308 RESID 95 (T): H 7.997 7.997 8.648 -0.651 RESID 96 (V): N 121.797 121.797 121.843 -0.046 RESID 96 (V): HA 3.769 3.769 3.521 0.248 RESID 96 (V): C 177.458 177.458 178.433 -0.975 RESID 96 (V): CA 66.023 66.023 66.305 -0.282 RESID 96 (V): CB 32.228 32.228 31.096 1.131 RESID 96 (V): H 7.590 7.590 7.990 -0.400 RESID 97 (M): N 117.351 117.351 115.998 1.353 RESID 97 (M): HA 2.326 2.326 3.707 -1.381 RESID 97 (M): C 177.129 177.129 177.532 -0.403 RESID 97 (M): CA 59.601 59.601 58.974 0.628 RESID 97 (M): CB 32.599 32.599 31.697 0.902 RESID 97 (M): H 7.324 7.324 7.833 -0.509 RESID 98 (D): N 118.005 118.005 119.761 -1.756 RESID 98 (D): HA 4.307 4.307 4.393 -0.086 RESID 98 (D): C 178.760 178.760 178.153 0.607 RESID 98 (D): CA 57.695 57.695 57.184 0.511 RESID 98 (D): CB 39.793 39.793 40.995 -1.202 RESID 98 (D): H 8.703 8.703 7.653 1.050 RESID 99 (N): N 120.289 120.289 118.882 1.407 RESID 99 (N): HA 4.475 4.475 4.576 -0.101 RESID 99 (N): C 178.049 178.049 178.119 -0.070 RESID 99 (N): CA 56.120 56.120 55.813 0.307 RESID 99 (N): CB 38.484 38.484 38.469 0.015 RESID 99 (N): H 8.102 8.102 7.953 0.149 RESID 100 (I): N 121.008 121.008 121.923 -0.915 RESID 100 (I): HA 3.632 3.632 3.915 -0.283 RESID 100 (I): C 177.363 177.363 178.078 -0.715 RESID 100 (I): CA 62.735 62.735 64.448 -1.713 RESID 100 (I): CB 35.716 35.716 36.741 -1.025 RESID 100 (I): H 8.029 8.029 8.735 -0.706 RESID 101 (K): N 120.688 120.688 120.921 -0.233 RESID 101 (K): HA 3.660 3.660 4.081 -0.421 RESID 101 (K): C 177.135 177.135 178.798 -1.663 RESID 101 (K): CA 60.407 60.407 59.737 0.670 RESID 101 (K): CB 32.896 32.896 32.434 0.462 RESID 101 (K): H 8.905 8.905 8.289 0.616 RESID 102 (M): N 116.315 116.315 115.177 1.138 RESID 102 (M): HA 4.217 4.217 4.404 -0.187 RESID 102 (M): C 178.914 178.914 178.449 0.465 RESID 102 (M): CA 58.524 58.524 57.941 0.583 RESID 102 (M): CB 32.514 32.514 31.346 1.169 RESID 102 (M): H 8.051 8.051 7.936 0.115 RESID 103 (T): N 118.115 118.115 118.662 -0.547 RESID 103 (T): HA 4.072 4.072 4.168 -0.096 RESID 103 (T): C 176.381 176.381 176.659 -0.278 RESID 103 (T): CA 66.307 66.307 67.651 -1.344 RESID 103 (T): CB 67.872 67.872 68.906 -1.034 RESID 103 (T): H 7.707 7.707 7.976 -0.269 RESID 104 (L): N 119.344 119.344 121.806 -2.462 RESID 104 (L): HA 3.867 3.867 4.035 -0.168 RESID 104 (L): C 178.001 178.001 178.932 -0.931 RESID 104 (L): CA 58.007 58.007 58.415 -0.408 RESID 104 (L): CB 42.747 42.747 41.588 1.159 RESID 104 (L): H 8.535 8.535 8.164 0.371 RESID 105 (Q): N 118.941 118.941 117.115 1.826 RESID 105 (Q): HA 3.921 3.921 3.938 -0.017 RESID 105 (Q): C 178.769 178.769 178.797 -0.028 RESID 105 (Q): CA 59.332 59.332 59.126 0.206 RESID 105 (Q): CB 28.215 28.215 28.162 0.053 RESID 105 (Q): H 8.671 8.671 8.432 0.239 RESID 106 (Q): N 118.101 118.101 119.185 -1.084 RESID 106 (Q): HA 4.001 4.001 4.095 -0.094 RESID 106 (Q): C 178.531 178.531 178.667 -0.136 RESID 106 (Q): CA 58.720 58.720 58.896 -0.176 RESID 106 (Q): CB 28.497 28.497 28.423 0.074 RESID 106 (Q): H 7.584 7.584 7.763 -0.179 RESID 107 (I): N 120.124 120.124 120.121 0.003 RESID 107 (I): HA 3.468 3.468 3.765 -0.297 RESID 107 (I): C 177.495 177.495 178.548 -1.053 RESID 107 (I): CA 65.381 65.381 65.139 0.242 RESID 107 (I): CB 39.171 39.171 37.861 1.310 RESID 107 (I): H 7.810 7.810 7.655 0.155 RESID 108 (I): N 117.537 117.537 120.746 -3.209 RESID 108 (I): HA 3.779 3.779 3.767 0.012 RESID 108 (I): C 179.098 179.098 178.641 0.457 RESID 108 (I): CA 65.498 65.498 65.414 0.084 RESID 108 (I): CB 38.179 38.179 37.533 0.645 RESID 108 (I): H 8.760 8.760 8.304 0.456 RESID 109 (S): N 114.087 114.087 115.913 -1.826 RESID 109 (S): HA 4.195 4.195 4.143 0.052 RESID 109 (S): C 176.243 176.243 176.667 -0.424 RESID 109 (S): CA 61.703 61.703 62.270 -0.567 RESID 109 (S): CB 62.813 62.813 62.707 0.106 RESID 109 (S): H 7.846 7.846 8.535 -0.689 RESID 110 (R): N 121.134 121.134 120.203 0.931 RESID 110 (R): HA 4.134 4.134 4.049 0.085 RESID 110 (R): C 178.622 178.622 177.936 0.686 RESID 110 (R): CA 58.494 58.494 58.915 -0.421 RESID 110 (R): CB 29.869 29.869 30.346 -0.477 RESID 110 (R): H 7.529 7.529 7.863 -0.334 RESID 111 (Y): N 117.237 117.237 115.471 1.766 RESID 111 (Y): HA 4.750 4.750 4.470 0.280 RESID 111 (Y): C 177.148 177.148 176.967 0.181 RESID 111 (Y): CA 57.885 57.885 59.726 -1.841 RESID 111 (Y): CB 37.510 37.510 38.734 -1.224 RESID 111 (Y): H 7.495 7.495 7.745 -0.250 RESID 112 (K): N 120.835 120.835 118.276 2.559 RESID 112 (K): HA 4.324 4.324 4.242 0.082 RESID 112 (K): C 177.413 177.413 177.767 -0.354 RESID 112 (K): CA 57.658 57.658 58.512 -0.854 RESID 112 (K): CB 32.803 32.803 32.692 0.111 RESID 112 (K): H 7.779 7.779 7.948 -0.169 RESID 113 (D): N 120.460 120.460 121.451 -0.991 RESID 113 (D): HA 4.628 4.628 4.466 0.162 RESID 113 (D): C 176.557 176.557 176.382 0.175 RESID 113 (D): CA 54.538 54.538 56.384 -1.846 RESID 113 (D): CB 41.120 41.120 40.968 0.152 RESID 113 (D): H 8.220 8.220 8.159 0.061 RESID 114 (A): N 123.641 123.641 119.776 3.865 RESID 114 (A): HA 4.340 4.340 4.520 -0.180 RESID 114 (A): C 177.969 177.969 176.353 1.616 RESID 114 (A): CA 52.968 52.968 51.555 1.413 RESID 114 (A): CB 19.190 19.190 18.980 0.210 RESID 114 (A): H 8.021 8.021 7.979 0.042 N HA C CA CB H RESID 3 (H): ----- -0.118 -0.224 0.094 1.494 ----- RESID 4 (S): 2.151 0.383 0.742 -0.416 -0.274 0.246 RESID 5 (G): 0.862 ----- -1.400 -0.169 ----- -0.345 RESID 6 (A): 0.672 0.393 0.641 0.180 -0.071 0.027 RESID 7 (A): -6.109 -0.362 0.486 2.016 1.850 0.460 RESID 8 (I): 4.562 -0.062 0.574 -0.829 0.288 0.531 RESID 9 (F): -0.096 -0.663 -0.771 0.580 -0.946 -0.535 RESID 10 (E): -0.958 -0.535 -0.241 -0.050 -0.586 -0.227 RESID 11 (K): -5.669 -0.510 0.163 1.004 -0.680 -0.457 RESID 12 (V): 2.718 -0.002 0.512 1.498 0.389 0.730 RESID 13 (S): -1.377 -0.117 0.694 2.048 0.501 0.148 RESID 14 (G): 1.582 ----- 0.336 1.875 ----- -0.880 RESID 15 (I): 4.005 0.398 1.150 0.434 0.056 0.552 RESID 16 (I): 4.087 0.312 -0.745 0.233 -0.278 0.808 RESID 17 (A): -3.076 0.030 -0.196 0.966 0.511 0.324 RESID 18 (I): -3.249 0.208 -1.243 -0.413 0.727 0.254 RESID 19 (N): 1.433 0.098 0.707 -0.449 -2.045 0.227 RESID 20 (E): -3.476 0.152 1.409 -0.400 0.915 0.302 RESID 21 (D): -1.519 -0.039 -0.189 1.726 -1.291 0.259 RESID 22 (V): -6.305 0.020 -2.426 -1.593 0.686 -0.644 RESID 23 (S): -4.219 0.145 ----- -3.694 2.495 -0.311 RESID 24 (P): ----- 0.449 -1.687 -0.562 2.981 ----- RESID 25 (A): -6.825 0.491 -1.178 -0.822 1.020 -0.365 RESID 26 (E): -6.364 -0.523 -0.811 -0.153 0.449 -0.352 RESID 27 (L): -1.109 -0.025 -0.525 0.534 0.739 -0.167 RESID 28 (T): -0.531 0.416 -0.610 -1.390 1.865 0.534 RESID 29 (W): -2.674 0.258 -0.694 -0.397 1.349 0.007 RESID 30 (R): -4.517 0.024 -0.817 -0.216 0.830 -1.239 RESID 31 (S): -5.607 0.754 1.456 -1.225 0.517 -0.627 RESID 32 (T): 2.776 -0.055 -0.382 -0.000 -0.080 0.335 RESID 33 (D): -1.640 0.133 -0.014 -0.116 -0.098 -0.134 RESID 34 (G): 2.076 ----- -0.986 0.089 ----- 0.426 RESID 35 (D): -3.431 -0.084 -1.271 -0.383 -0.894 0.148 RESID 36 (K): 0.765 0.288 -0.652 -0.974 1.958 -0.174 RESID 37 (V): -1.244 0.057 0.218 -0.914 1.294 -0.012 RESID 38 (H): -2.714 0.084 -0.746 1.438 1.455 0.033 RESID 39 (T): 1.185 0.183 -0.641 -0.423 0.896 -0.082 RESID 40 (V): -0.103 -0.280 0.069 -0.768 -0.179 0.144 RESID 41 (V): 1.304 -0.290 2.875 1.532 -0.396 0.173 RESID 42 (L): 0.266 -0.061 -2.148 0.567 0.145 0.151 RESID 43 (S): -1.710 0.042 -0.140 -0.757 -1.477 -1.297 RESID 44 (T): -2.555 0.258 -1.686 -1.313 0.704 0.294 RESID 45 (I): -1.938 0.106 -2.716 -3.046 0.077 -0.454 RESID 46 (D): -3.693 0.198 -0.378 -1.940 2.227 0.588 RESID 47 (K): -3.248 0.009 -1.646 0.524 0.798 -0.402 RESID 48 (L): -0.226 -0.082 -0.923 0.133 -0.230 0.411 RESID 49 (Q): -0.984 0.525 0.477 -0.004 0.582 0.159 RESID 50 (A): -0.590 0.607 -0.235 -0.876 2.121 0.752 RESID 51 (T): -3.106 0.173 ----- -2.735 -0.652 -0.253 RESID 52 (P): ----- 0.038 0.654 -0.141 0.547 ----- RESID 53 (A): 2.612 -0.078 -0.930 0.328 -0.734 0.477 RESID 54 (S): -4.055 -0.089 -0.380 -0.666 -0.195 -0.392 RESID 55 (S): 0.004 0.042 -0.032 -0.580 -0.309 0.253 RESID 56 (E): 0.833 -0.204 1.006 0.300 -0.120 0.059 RESID 57 (K): 0.384 -0.353 0.666 1.173 -0.778 0.575 RESID 58 (M): 6.169 -0.822 -1.302 1.096 1.801 0.158 RESID 59 (M): 0.439 0.835 0.546 -0.644 1.291 0.012 RESID 60 (L): -1.097 0.265 0.144 -0.969 0.188 -0.111 RESID 61 (R): -0.692 0.773 -0.710 -0.816 1.443 0.397 RESID 62 (L): -2.415 0.236 -0.335 0.315 -0.631 0.237 RESID 63 (I): -1.019 0.359 0.341 0.729 1.185 -0.205 RESID 64 (G): 0.685 ----- -0.963 1.744 ----- 0.435 RESID 65 (K): -3.027 0.169 0.773 -0.992 1.567 -0.210 RESID 66 (V): -0.490 -0.096 -0.099 0.825 -0.867 0.418 RESID 67 (D): -0.512 0.083 0.727 -0.439 1.157 -0.133 RESID 68 (E): 1.675 0.075 -0.273 -0.797 -0.277 0.702 RESID 69 (S): 0.586 -0.065 -0.513 0.086 -0.063 0.204 RESID 70 (K): -1.325 0.021 0.521 0.036 1.988 -0.403 RESID 71 (K): -0.329 0.416 -0.842 -0.634 0.879 -0.091 RESID 72 (R): -1.759 0.402 0.084 -1.744 1.165 0.305 RESID 73 (K): 2.803 0.380 2.307 0.302 0.102 0.074 RESID 74 (D): 0.158 0.147 -0.073 -0.593 -1.716 -0.052 RESID 75 (N): -1.605 0.052 0.333 -0.848 -0.301 -0.249 RESID 76 (E): 2.582 -0.049 0.010 0.420 0.112 0.145 RESID 77 (G): -1.030 ----- -0.839 -0.554 ----- -0.378 RESID 78 (N): 2.692 0.273 -0.173 -1.980 0.267 0.390 RESID 79 (E): 5.550 0.284 1.603 0.084 1.384 0.233 RESID 80 (V): 1.819 -0.162 0.721 0.357 -1.292 -0.231 RESID 81 (V): 2.267 -0.034 ----- 1.141 -0.046 0.072 RESID 82 (P): ----- -0.158 0.508 0.013 -0.181 ----- RESID 83 (K): 0.282 0.127 ----- -0.644 -0.016 -0.026 RESID 84 (P): ----- -0.072 1.015 -0.764 0.657 ----- RESID 85 (Q): -0.005 -0.090 -0.622 0.023 0.940 -0.097 RESID 86 (R): -1.729 0.282 -0.304 0.317 -0.660 -0.040 RESID 87 (H): 1.211 -0.113 0.753 -0.399 1.721 -0.122 RESID 88 (M): 2.389 0.908 -0.214 0.664 1.261 0.037 RESID 89 (F): -1.822 -0.249 -0.437 1.176 3.707 0.812 RESID 90 (S): -1.008 0.945 -0.301 -0.511 0.571 -0.241 RESID 91 (F): -3.584 -0.020 -1.722 -0.048 0.880 0.892 RESID 92 (N): -0.636 0.205 0.704 -1.246 -0.451 -0.000 RESID 93 (N): 0.474 0.042 -0.631 1.089 1.524 -0.574 RESID 94 (R): 2.212 -0.234 -0.920 0.709 0.086 0.307 RESID 95 (T): -1.231 0.002 0.504 -0.320 -0.308 -0.651 RESID 96 (V): -0.046 0.248 -0.975 -0.282 1.131 -0.400 RESID 97 (M): 1.353 -1.381 -0.403 0.628 0.902 -0.509 RESID 98 (D): -1.756 -0.086 0.607 0.511 -1.202 1.050 RESID 99 (N): 1.407 -0.101 -0.070 0.307 0.015 0.149 RESID 100 (I): -0.915 -0.283 -0.715 -1.713 -1.025 -0.706 RESID 101 (K): -0.233 -0.421 -1.663 0.670 0.462 0.616 RESID 102 (M): 1.138 -0.187 0.465 0.583 1.169 0.115 RESID 103 (T): -0.547 -0.096 -0.278 -1.344 -1.034 -0.269 RESID 104 (L): -2.462 -0.168 -0.931 -0.408 1.159 0.371 RESID 105 (Q): 1.826 -0.017 -0.028 0.206 0.053 0.239 RESID 106 (Q): -1.084 -0.094 -0.136 -0.176 0.074 -0.179 RESID 107 (I): 0.003 -0.297 -1.053 0.242 1.310 0.155 RESID 108 (I): -3.209 0.012 0.457 0.084 0.645 0.456 RESID 109 (S): -1.826 0.052 -0.424 -0.567 0.106 -0.689 RESID 110 (R): 0.931 0.085 0.686 -0.421 -0.477 -0.334 RESID 111 (Y): 1.766 0.280 0.181 -1.841 -1.224 -0.250 RESID 112 (K): 2.559 0.082 -0.354 -0.854 0.111 -0.169 RESID 113 (D): -0.991 0.162 0.175 -1.846 0.152 0.061 RESID 114 (A): 3.865 -0.180 1.616 1.413 0.210 0.042 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 108 Average Difference: 0.505 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 118 Average Difference: -0.052 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 108 Average Difference: 0.161 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 113 Average Difference: 0.157 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 108 Average Difference: -0.386 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 108 Average Difference: -0.022 +/- 0.428 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 117.308 -4.088 RESID 2 (S): HA 4.409 4.409 4.047 0.362 RESID 2 (S): CA 58.565 58.565 61.117 -2.552 RESID 2 (S): CB 63.414 63.414 62.081 1.333 RESID 2 (S): H 8.081 8.081 8.941 -0.860 RESID 3 (H): HA 4.681 4.681 4.494 0.187 RESID 3 (H): C 173.780 173.780 173.808 -0.028 RESID 3 (H): CA 56.289 56.289 55.783 0.506 RESID 3 (H): CB 31.190 31.190 29.818 1.372 RESID 4 (S): N 113.484 113.484 111.799 1.685 RESID 4 (S): HA 5.505 5.505 5.296 0.209 RESID 4 (S): C 173.501 173.501 172.613 0.888 RESID 4 (S): CA 56.954 56.954 57.262 -0.308 RESID 4 (S): CB 65.891 65.891 66.329 -0.438 RESID 4 (S): H 7.847 7.847 7.568 0.279 RESID 5 (G): N 106.967 106.967 105.919 1.048 RESID 5 (G): C 170.858 170.858 172.273 -1.415 RESID 5 (G): CA 45.450 45.450 45.684 -0.234 RESID 5 (G): H 8.372 8.372 8.590 -0.218 RESID 6 (A): N 125.195 125.195 124.164 1.031 RESID 6 (A): HA 4.959 4.959 4.625 0.334 RESID 6 (A): C 176.769 176.769 176.100 0.669 RESID 6 (A): CA 52.665 52.665 52.389 0.276 RESID 6 (A): CB 19.395 19.395 19.570 -0.175 RESID 6 (A): H 8.655 8.655 8.631 0.024 RESID 7 (A): N 119.996 119.996 126.038 -6.042 RESID 7 (A): HA 4.657 4.657 4.936 -0.279 RESID 7 (A): C 176.641 176.641 176.125 0.516 RESID 7 (A): CA 51.664 51.664 49.642 2.022 RESID 7 (A): CB 24.062 24.062 22.203 1.859 RESID 7 (A): H 8.394 8.394 7.801 0.593 RESID 8 (I): N 125.532 125.532 121.031 4.501 RESID 8 (I): HA 4.983 4.983 5.021 -0.038 RESID 8 (I): C 175.220 175.220 174.599 0.621 RESID 8 (I): CA 59.884 59.884 60.664 -0.780 RESID 8 (I): CB 39.627 39.627 39.075 0.552 RESID 8 (I): H 9.386 9.386 8.924 0.462 RESID 9 (F): N 128.767 128.767 128.972 -0.205 RESID 9 (F): HA 4.300 4.300 5.000 -0.700 RESID 9 (F): C 173.883 173.883 174.798 -0.915 RESID 9 (F): CA 56.269 56.269 55.307 0.962 RESID 9 (F): CB 39.568 39.568 40.564 -0.996 RESID 9 (F): H 8.459 8.459 8.739 -0.280 RESID 10 (E): N 126.457 126.457 126.732 -0.275 RESID 10 (E): HA 3.189 3.189 3.566 -0.377 RESID 10 (E): C 175.160 175.160 175.201 -0.041 RESID 10 (E): CA 56.736 56.736 56.681 0.055 RESID 10 (E): CB 26.787 26.787 27.210 -0.423 RESID 10 (E): H 8.781 8.781 8.751 0.030 RESID 11 (K): N 105.522 105.522 112.110 -6.588 RESID 11 (K): HA 3.392 3.392 3.900 -0.508 RESID 11 (K): C 175.487 175.487 175.223 0.264 RESID 11 (K): CA 58.485 58.485 57.427 1.058 RESID 11 (K): CB 30.123 30.123 31.466 -1.343 RESID 11 (K): H 7.943 7.943 8.418 -0.475 RESID 12 (V): N 123.689 123.689 119.191 4.498 RESID 12 (V): HA 4.410 4.410 4.338 0.072 RESID 12 (V): C 175.056 175.056 174.558 0.498 RESID 12 (V): CA 61.731 61.731 59.933 1.798 RESID 12 (V): CB 34.285 34.285 34.172 0.113 RESID 12 (V): H 7.928 7.928 7.106 0.822 RESID 13 (S): N 121.836 121.836 122.383 -0.547 RESID 13 (S): HA 4.622 4.622 4.604 0.018 RESID 13 (S): C 175.300 175.300 174.411 0.889 RESID 13 (S): CA 59.802 59.802 59.001 0.801 RESID 13 (S): CB 63.802 63.802 63.567 0.235 RESID 13 (S): H 8.876 8.876 8.822 0.054 RESID 14 (G): N 113.163 113.163 114.595 -1.432 RESID 14 (G): C 172.710 172.710 172.374 0.336 RESID 14 (G): CA 46.539 46.539 44.890 1.649 RESID 14 (G): H 8.293 8.293 9.049 -0.756 RESID 15 (I): N 123.187 123.187 119.271 3.916 RESID 15 (I): HA 4.816 4.816 4.447 0.369 RESID 15 (I): C 175.337 175.337 174.209 1.128 RESID 15 (I): CA 59.289 59.289 58.869 0.420 RESID 15 (I): CB 41.576 41.576 41.644 -0.068 RESID 15 (I): H 8.312 8.312 7.952 0.360 RESID 16 (I): N 127.686 127.686 123.547 4.139 RESID 16 (I): HA 4.984 4.984 4.664 0.320 RESID 16 (I): C 173.174 173.174 173.803 -0.629 RESID 16 (I): CA 59.710 59.710 59.422 0.288 RESID 16 (I): CB 41.731 41.731 42.137 -0.406 RESID 16 (I): H 9.437 9.437 8.771 0.666 RESID 17 (A): N 127.685 127.685 130.685 -3.000 RESID 17 (A): HA 5.085 5.085 5.103 -0.018 RESID 17 (A): C 176.150 176.150 176.438 -0.288 RESID 17 (A): CA 51.438 51.438 50.366 1.072 RESID 17 (A): CB 22.193 22.193 21.640 0.553 RESID 17 (A): H 8.967 8.967 8.677 0.290 RESID 18 (I): N 122.208 122.208 126.749 -4.541 RESID 18 (I): HA 4.605 4.605 4.193 0.412 RESID 18 (I): C 174.221 174.221 174.722 -0.501 RESID 18 (I): CA 60.623 60.623 61.118 -0.495 RESID 18 (I): CB 39.112 39.112 37.881 1.231 RESID 18 (I): H 8.671 8.671 8.423 0.248 RESID 19 (N): N 127.465 127.465 125.449 2.016 RESID 19 (N): HA 5.056 5.056 5.106 -0.050 RESID 19 (N): C 174.699 174.699 174.101 0.598 RESID 19 (N): CA 51.628 51.628 51.894 -0.266 RESID 19 (N): CB 39.483 39.483 41.678 -2.195 RESID 19 (N): H 9.368 9.368 8.928 0.440 RESID 20 (E): N 121.531 121.531 125.362 -3.831 RESID 20 (E): HA 4.679 4.679 4.550 0.129 RESID 20 (E): C 176.086 176.086 174.756 1.330 RESID 20 (E): CA 55.821 55.821 56.234 -0.413 RESID 20 (E): CB 30.862 30.862 29.820 1.042 RESID 20 (E): H 9.037 9.037 8.941 0.096 RESID 21 (D): N 121.027 121.027 122.099 -1.072 RESID 21 (D): HA 4.617 4.617 4.661 -0.044 RESID 21 (D): C 175.619 175.619 175.843 -0.224 RESID 21 (D): CA 55.514 55.514 53.921 1.593 RESID 21 (D): CB 40.466 40.466 41.720 -1.254 RESID 21 (D): H 8.718 8.718 8.453 0.265 RESID 22 (V): N 112.994 112.994 119.992 -6.998 RESID 22 (V): HA 4.314 4.314 4.291 0.023 RESID 22 (V): C 173.348 173.348 175.545 -2.197 RESID 22 (V): CA 59.105 59.105 60.943 -1.838 RESID 22 (V): CB 33.997 33.997 34.424 -0.427 RESID 22 (V): H 6.836 6.836 7.490 -0.654 RESID 23 (S): N 114.901 114.901 118.715 -3.814 RESID 23 (S): HA 4.727 4.727 4.488 0.239 RESID 23 (S): CA 53.980 53.980 57.621 -3.641 RESID 23 (S): CB 64.760 64.760 61.802 2.958 RESID 23 (S): H 8.037 8.037 8.390 -0.353 RESID 24 (P): HA 4.759 4.759 4.204 0.555 RESID 24 (P): C 174.725 174.725 176.736 -2.011 RESID 24 (P): CA 62.802 62.802 63.210 -0.408 RESID 24 (P): CB 34.717 34.717 31.558 3.159 RESID 25 (A): N 120.409 120.409 127.153 -6.744 RESID 25 (A): HA 4.505 4.505 3.953 0.552 RESID 25 (A): C 175.721 175.721 176.807 -1.086 RESID 25 (A): CA 52.529 52.529 53.449 -0.920 RESID 25 (A): CB 20.511 20.511 19.344 1.167 RESID 25 (A): H 7.976 7.976 8.380 -0.404 RESID 26 (E): N 115.349 115.349 121.771 -6.422 RESID 26 (E): HA 5.044 5.044 5.530 -0.486 RESID 26 (E): C 174.523 174.523 175.336 -0.813 RESID 26 (E): CA 54.015 54.015 54.174 -0.159 RESID 26 (E): CB 34.441 34.441 33.949 0.492 RESID 26 (E): H 7.847 7.847 8.116 -0.269 RESID 27 (L): N 124.629 124.629 125.887 -1.258 RESID 27 (L): HA 5.043 5.043 5.052 -0.009 RESID 27 (L): C 174.666 174.666 175.226 -0.560 RESID 27 (L): CA 53.724 53.724 53.216 0.508 RESID 27 (L): CB 45.693 45.693 44.892 0.802 RESID 27 (L): H 8.892 8.892 9.027 -0.135 RESID 28 (T): N 121.622 121.622 122.019 -0.397 RESID 28 (T): HA 5.195 5.195 4.740 0.455 RESID 28 (T): C 172.580 172.580 173.193 -0.613 RESID 28 (T): CA 61.093 61.093 62.211 -1.118 RESID 28 (T): CB 71.437 71.437 69.643 1.794 RESID 28 (T): H 9.287 9.287 8.766 0.521 RESID 29 (W): N 128.858 128.858 131.343 -2.485 RESID 29 (W): HA 5.444 5.444 5.072 0.372 RESID 29 (W): C 173.841 173.841 174.292 -0.451 RESID 29 (W): CA 55.788 55.788 56.166 -0.378 RESID 29 (W): CB 32.170 32.170 30.738 1.432 RESID 29 (W): H 9.417 9.417 9.505 -0.088 RESID 30 (R): N 126.363 126.363 130.738 -4.375 RESID 30 (R): HA 4.821 4.821 4.681 0.140 RESID 30 (R): C 174.691 174.691 175.342 -0.651 RESID 30 (R): CA 53.280 53.280 53.505 -0.225 RESID 30 (R): CB 33.787 33.787 33.434 0.353 RESID 30 (R): H 7.606 7.606 8.862 -1.256 RESID 31 (S): N 118.374 118.374 123.276 -4.902 RESID 31 (S): HA 4.474 4.474 3.773 0.701 RESID 31 (S): C 176.390 176.390 174.894 1.496 RESID 31 (S): CA 57.733 57.733 59.041 -1.308 RESID 31 (S): CB 64.241 64.241 63.661 0.580 RESID 31 (S): H 8.092 8.092 8.602 -0.510 RESID 32 (T): N 119.285 119.285 116.585 2.700 RESID 32 (T): HA 3.847 3.847 3.883 -0.036 RESID 32 (T): C 175.560 175.560 175.862 -0.302 RESID 32 (T): CA 66.124 66.124 66.862 -0.738 RESID 32 (T): CB 68.466 68.466 68.732 -0.266 RESID 32 (T): H 8.543 8.543 8.280 0.263 RESID 33 (D): N 117.266 117.266 118.323 -1.057 RESID 33 (D): HA 4.620 4.620 4.490 0.130 RESID 33 (D): C 177.018 177.018 177.137 -0.119 RESID 33 (D): CA 54.339 54.339 54.261 0.078 RESID 33 (D): CB 41.039 41.039 41.142 -0.103 RESID 33 (D): H 8.225 8.225 8.267 -0.042 RESID 34 (G): N 109.131 109.131 107.026 2.105 RESID 34 (G): C 173.706 173.706 174.886 -1.180 RESID 34 (G): CA 45.385 45.385 45.669 -0.284 RESID 34 (G): H 7.927 7.927 7.457 0.470 RESID 35 (D): N 117.993 117.993 121.200 -3.207 RESID 35 (D): HA 4.510 4.510 4.643 -0.133 RESID 35 (D): C 175.306 175.306 176.304 -0.998 RESID 35 (D): CA 54.864 54.864 55.299 -0.435 RESID 35 (D): CB 41.079 41.079 42.023 -0.944 RESID 35 (D): H 8.254 8.254 8.279 -0.025 RESID 36 (K): N 120.358 120.358 119.754 0.604 RESID 36 (K): HA 4.834 4.834 4.565 0.269 RESID 36 (K): C 174.470 174.470 175.221 -0.751 RESID 36 (K): CA 55.514 55.514 55.920 -0.407 RESID 36 (K): CB 35.770 35.770 33.686 2.084 RESID 36 (K): H 7.762 7.762 7.924 -0.162 RESID 37 (V): N 121.764 121.764 122.074 -0.310 RESID 37 (V): HA 5.266 5.266 5.191 0.075 RESID 37 (V): C 175.070 175.070 175.108 -0.038 RESID 37 (V): CA 60.287 60.287 61.343 -1.056 RESID 37 (V): CB 35.927 35.927 35.513 0.414 RESID 37 (V): H 8.541 8.541 8.461 0.080 RESID 38 (H): N 126.146 126.146 126.397 -0.251 RESID 38 (H): HA 5.033 5.033 4.966 0.067 RESID 38 (H): C 173.255 173.255 173.592 -0.337 RESID 38 (H): CA 55.786 55.786 55.131 0.655 RESID 38 (H): CB 33.911 33.911 33.589 0.322 RESID 38 (H): H 9.657 9.657 9.658 -0.001 RESID 39 (T): N 124.391 124.391 122.694 1.697 RESID 39 (T): HA 5.156 5.156 5.102 0.054 RESID 39 (T): C 173.060 173.060 173.559 -0.499 RESID 39 (T): CA 61.560 61.560 61.774 -0.214 RESID 39 (T): CB 70.687 70.687 70.066 0.621 RESID 39 (T): H 8.409 8.409 8.282 0.127 RESID 40 (V): N 125.985 125.985 125.919 0.066 RESID 40 (V): HA 3.942 3.942 4.151 -0.209 RESID 40 (V): C 174.674 174.674 174.498 0.176 RESID 40 (V): CA 60.322 60.322 60.998 -0.676 RESID 40 (V): CB 34.328 34.328 34.834 -0.506 RESID 40 (V): H 9.401 9.401 9.200 0.201 RESID 41 (V): N 129.778 129.778 128.640 1.138 RESID 41 (V): HA 3.976 3.976 4.278 -0.302 RESID 41 (V): C 179.340 179.340 177.038 2.302 RESID 41 (V): CA 63.698 63.698 62.206 1.492 RESID 41 (V): CB 30.943 30.943 31.054 -0.111 RESID 41 (V): H 9.037 9.037 8.853 0.184 RESID 42 (L): N 130.014 130.014 129.330 0.684 RESID 42 (L): HA 3.942 3.942 3.957 -0.015 RESID 42 (L): C 176.077 176.077 178.136 -2.059 RESID 42 (L): CA 58.613 58.613 58.804 -0.191 RESID 42 (L): CB 40.702 40.702 40.733 -0.031 RESID 42 (L): H 9.191 9.191 8.770 0.421 RESID 43 (S): N 109.688 109.688 111.027 -1.339 RESID 43 (S): HA 3.910 3.910 4.016 -0.106 RESID 43 (S): C 175.364 175.364 175.651 -0.287 RESID 43 (S): CA 59.565 59.565 60.828 -1.263 RESID 43 (S): CB 61.202 61.202 63.164 -1.962 RESID 43 (S): H 6.970 6.970 7.876 -0.906 RESID 44 (T): N 110.354 110.354 114.233 -3.879 RESID 44 (T): HA 4.501 4.501 4.207 0.294 RESID 44 (T): C 173.394 173.394 174.370 -0.976 RESID 44 (T): CA 62.031 62.031 63.638 -1.607 RESID 44 (T): CB 69.800 69.800 68.798 1.002 RESID 44 (T): H 7.654 7.654 7.579 0.075 RESID 45 (I): N 120.858 120.858 123.209 -2.351 RESID 45 (I): HA 4.303 4.303 4.345 -0.042 RESID 45 (I): C 173.755 173.755 176.178 -2.423 RESID 45 (I): CA 57.813 57.813 60.572 -2.759 RESID 45 (I): CB 36.420 36.420 37.341 -0.921 RESID 45 (I): H 7.092 7.092 7.351 -0.259 RESID 46 (D): N 126.504 126.504 128.946 -2.442 RESID 46 (D): HA 4.711 4.711 4.489 0.222 RESID 46 (D): C 175.349 175.349 175.574 -0.225 RESID 46 (D): CA 54.768 54.768 56.545 -1.777 RESID 46 (D): CB 44.576 44.576 42.306 2.270 RESID 46 (D): H 9.336 9.336 9.141 0.195 RESID 47 (K): N 111.972 111.972 116.013 -4.041 RESID 47 (K): HA 4.777 4.777 4.757 0.020 RESID 47 (K): C 172.777 172.777 174.207 -1.430 RESID 47 (K): CA 54.606 54.606 54.318 0.288 RESID 47 (K): CB 36.723 36.723 36.272 0.451 RESID 47 (K): H 7.548 7.548 7.788 -0.240 RESID 48 (L): N 123.104 123.104 124.039 -0.935 RESID 48 (L): HA 5.144 5.144 5.163 -0.019 RESID 48 (L): C 174.786 174.786 176.094 -1.308 RESID 48 (L): CA 53.158 53.158 53.340 -0.182 RESID 48 (L): CB 45.152 45.152 44.751 0.401 RESID 48 (L): H 8.943 8.943 8.535 0.408 RESID 49 (Q): N 121.369 121.369 122.978 -1.609 RESID 49 (Q): HA 5.300 5.300 4.739 0.561 RESID 49 (Q): C 174.555 174.555 174.312 0.243 RESID 49 (Q): CA 53.453 53.453 53.632 -0.179 RESID 49 (Q): CB 33.725 33.725 33.010 0.715 RESID 49 (Q): H 9.206 9.206 9.009 0.197 RESID 50 (A): N 122.404 122.404 123.257 -0.853 RESID 50 (A): HA 5.744 5.744 5.416 0.328 RESID 50 (A): C 176.893 176.893 176.259 0.634 RESID 50 (A): CA 50.451 50.451 51.174 -0.723 RESID 50 (A): CB 24.228 24.228 22.074 2.154 RESID 50 (A): H 9.183 9.183 8.255 0.928 RESID 51 (T): N 112.947 112.947 115.414 -2.467 RESID 51 (T): HA 4.551 4.551 4.408 0.143 RESID 51 (T): CA 59.100 59.100 61.705 -2.605 RESID 51 (T): CB 67.909 67.909 68.461 -0.552 RESID 51 (T): H 8.251 8.251 8.540 -0.289 RESID 52 (P): HA 4.528 4.528 4.565 -0.037 RESID 52 (P): C 178.237 178.237 177.506 0.731 RESID 52 (P): CA 62.403 62.403 62.660 -0.257 RESID 52 (P): CB 32.651 32.651 32.654 -0.003 RESID 53 (A): N 125.719 125.719 122.037 3.682 RESID 53 (A): HA 4.046 4.046 4.114 -0.068 RESID 53 (A): C 177.483 177.483 178.919 -1.436 RESID 53 (A): CA 54.810 54.810 54.406 0.404 RESID 53 (A): CB 18.059 18.059 18.555 -0.496 RESID 53 (A): H 8.977 8.977 8.451 0.526 RESID 54 (S): N 107.182 107.182 111.650 -4.468 RESID 54 (S): HA 4.243 4.243 4.330 -0.087 RESID 54 (S): C 174.749 174.749 174.803 -0.054 RESID 54 (S): CA 58.017 58.017 59.484 -1.467 RESID 54 (S): CB 62.948 62.948 63.087 -0.139 RESID 54 (S): H 7.580 7.580 8.144 -0.564 RESID 55 (S): N 117.153 117.153 116.353 0.800 RESID 55 (S): HA 4.475 4.475 4.474 0.001 RESID 55 (S): C 174.748 174.748 174.536 0.212 RESID 55 (S): CA 57.377 57.377 57.639 -0.262 RESID 55 (S): CB 63.926 63.926 63.942 -0.016 RESID 55 (S): H 7.638 7.638 7.685 -0.047 RESID 56 (E): N 124.695 124.695 123.809 0.886 RESID 56 (E): HA 4.158 4.158 4.403 -0.245 RESID 56 (E): C 177.700 177.700 176.836 0.864 RESID 56 (E): CA 57.709 57.709 56.447 1.262 RESID 56 (E): CB 29.609 29.609 29.878 -0.269 RESID 56 (E): H 8.849 8.849 8.763 0.086 RESID 57 (K): N 119.271 119.271 119.464 -0.193 RESID 57 (K): HA 4.279 4.279 4.569 -0.290 RESID 57 (K): C 175.724 175.724 175.439 0.285 RESID 57 (K): CA 55.936 55.936 55.062 0.874 RESID 57 (K): CB 33.696 33.696 33.999 -0.303 RESID 57 (K): H 8.131 8.131 7.584 0.547 RESID 58 (M): N 123.812 123.812 117.861 5.951 RESID 58 (M): HA 4.300 4.300 5.131 -0.831 RESID 58 (M): C 173.986 173.986 175.116 -1.130 RESID 58 (M): CA 55.182 55.182 54.198 0.984 RESID 58 (M): CB 35.153 35.153 33.310 1.843 RESID 58 (M): H 8.852 8.852 8.768 0.084 RESID 59 (M): N 120.577 120.577 120.852 -0.275 RESID 59 (M): HA 5.867 5.867 4.982 0.885 RESID 59 (M): C 174.295 174.295 173.595 0.700 RESID 59 (M): CA 54.993 54.993 55.688 -0.695 RESID 59 (M): CB 39.392 39.392 38.215 1.177 RESID 59 (M): H 8.398 8.398 8.401 -0.003 RESID 60 (L): N 118.074 118.074 120.808 -2.734 RESID 60 (L): HA 5.605 5.605 5.379 0.226 RESID 60 (L): C 175.431 175.431 175.207 0.224 RESID 60 (L): CA 53.228 53.228 53.834 -0.606 RESID 60 (L): CB 47.564 47.564 46.943 0.621 RESID 60 (L): H 9.111 9.111 9.271 -0.160 RESID 61 (R): N 121.153 121.153 122.424 -1.271 RESID 61 (R): HA 5.424 5.424 4.713 0.711 RESID 61 (R): C 173.401 173.401 174.255 -0.854 RESID 61 (R): CA 54.871 54.871 55.586 -0.715 RESID 61 (R): CB 35.008 35.008 33.483 1.525 RESID 61 (R): H 9.304 9.304 9.025 0.279 RESID 62 (L): N 126.808 126.808 129.219 -2.411 RESID 62 (L): HA 5.084 5.084 4.842 0.242 RESID 62 (L): C 175.411 175.411 175.827 -0.416 RESID 62 (L): CA 54.627 54.627 54.363 0.264 RESID 62 (L): CB 43.161 43.161 43.898 -0.737 RESID 62 (L): H 9.276 9.276 9.038 0.238 RESID 63 (I): N 123.262 123.262 125.507 -2.245 RESID 63 (I): HA 4.629 4.629 4.233 0.396 RESID 63 (I): C 176.350 176.350 175.269 1.081 RESID 63 (I): CA 59.694 59.694 58.794 0.900 RESID 63 (I): CB 38.320 38.320 35.959 2.361 RESID 63 (I): H 8.953 8.953 9.339 -0.386 RESID 64 (G): N 115.430 115.430 115.600 -0.170 RESID 64 (G): C 172.416 172.416 173.374 -0.958 RESID 64 (G): CA 45.534 45.534 44.205 1.329 RESID 64 (G): H 9.350 9.350 8.374 0.976 RESID 65 (K): N 119.208 119.208 123.153 -3.945 RESID 65 (K): HA 4.295 4.295 4.055 0.240 RESID 65 (K): C 177.456 177.456 176.272 1.184 RESID 65 (K): CA 56.530 56.530 57.402 -0.872 RESID 65 (K): CB 34.380 34.380 32.955 1.425 RESID 65 (K): H 8.333 8.333 8.422 -0.089 RESID 66 (V): N 122.256 122.256 122.281 -0.025 RESID 66 (V): HA 4.058 4.058 4.115 -0.057 RESID 66 (V): C 175.216 175.216 175.362 -0.146 RESID 66 (V): CA 62.123 62.123 61.447 0.676 RESID 66 (V): CB 33.178 33.178 33.516 -0.338 RESID 66 (V): H 8.641 8.641 8.165 0.476 RESID 67 (D): N 125.523 125.523 125.673 -0.150 RESID 67 (D): HA 4.702 4.702 4.650 0.052 RESID 67 (D): C 176.603 176.603 175.678 0.925 RESID 67 (D): CA 53.140 53.140 53.000 0.140 RESID 67 (D): CB 40.986 40.986 39.476 1.510 RESID 67 (D): H 8.449 8.449 8.580 -0.131 RESID 68 (E): N 124.359 124.359 121.526 2.833 RESID 68 (E): HA 4.090 4.090 4.190 -0.100 RESID 68 (E): C 177.363 177.363 177.740 -0.377 RESID 68 (E): CA 57.723 57.723 57.812 -0.089 RESID 68 (E): CB 29.524 29.524 29.348 0.176 RESID 68 (E): H 8.744 8.744 7.924 0.820 RESID 69 (S): N 115.431 115.431 115.277 0.154 RESID 69 (S): HA 4.323 4.323 4.271 0.052 RESID 69 (S): C 175.174 175.174 175.659 -0.485 RESID 69 (S): CA 60.092 60.092 60.418 -0.326 RESID 69 (S): CB 63.269 63.269 63.088 0.181 RESID 69 (S): H 8.489 8.489 8.496 -0.007 RESID 70 (K): N 121.620 121.620 122.063 -0.443 RESID 70 (K): HA 4.402 4.402 4.393 0.009 RESID 70 (K): C 176.113 176.113 175.623 0.490 RESID 70 (K): CA 55.327 55.327 54.812 0.515 RESID 70 (K): CB 32.469 32.469 30.422 2.047 RESID 70 (K): H 7.674 7.674 8.323 -0.649 RESID 71 (K): N 120.790 120.790 120.958 -0.168 RESID 71 (K): HA 4.401 4.401 3.984 0.417 RESID 71 (K): C 176.082 176.082 176.523 -0.441 RESID 71 (K): CA 56.618 56.618 57.223 -0.605 RESID 71 (K): CB 33.219 33.219 32.417 0.802 RESID 71 (K): H 7.706 7.706 7.610 0.096 RESID 72 (R): N 121.972 121.972 124.038 -2.066 RESID 72 (R): HA 4.585 4.585 4.510 0.075 RESID 72 (R): C 175.131 175.131 174.963 0.168 RESID 72 (R): CA 54.971 54.971 55.635 -0.664 RESID 72 (R): CB 32.338 32.338 31.972 0.366 RESID 72 (R): H 8.414 8.414 8.221 0.193 RESID 73 (K): N 121.176 121.176 118.438 2.738 RESID 73 (K): HA 4.915 4.915 4.664 0.251 RESID 73 (K): C 176.935 176.935 175.170 1.765 RESID 73 (K): CA 55.273 55.273 54.826 0.447 RESID 73 (K): CB 34.561 34.561 34.863 -0.302 RESID 73 (K): H 8.386 8.386 8.185 0.201 RESID 74 (D): N 122.023 122.023 120.293 1.730 RESID 74 (D): HA 4.642 4.642 4.699 -0.057 RESID 74 (D): C 177.387 177.387 177.875 -0.488 RESID 74 (D): CA 52.817 52.817 52.994 -0.177 RESID 74 (D): CB 40.969 40.969 42.954 -1.985 RESID 74 (D): H 8.575 8.575 9.334 -0.759 RESID 75 (N): N 116.185 116.185 118.051 -1.866 RESID 75 (N): HA 4.527 4.527 4.523 0.004 RESID 75 (N): C 175.911 175.911 176.208 -0.297 RESID 75 (N): CA 54.797 54.797 55.460 -0.663 RESID 75 (N): CB 38.208 38.208 38.024 0.184 RESID 75 (N): H 8.419 8.419 8.697 -0.278 RESID 76 (E): N 118.907 118.907 118.357 0.550 RESID 76 (E): HA 4.378 4.378 4.371 0.007 RESID 76 (E): C 176.475 176.475 177.029 -0.554 RESID 76 (E): CA 56.177 56.177 56.095 0.082 RESID 76 (E): CB 30.076 30.076 29.915 0.161 RESID 76 (E): H 8.154 8.154 8.019 0.135 RESID 77 (G): N 108.004 108.004 108.040 -0.036 RESID 77 (G): C 174.155 174.155 174.349 -0.194 RESID 77 (G): CA 45.230 45.230 45.063 0.167 RESID 77 (G): H 8.094 8.094 8.253 -0.159 RESID 78 (N): N 119.879 119.879 117.814 2.065 RESID 78 (N): HA 4.723 4.723 4.614 0.109 RESID 78 (N): C 174.939 174.939 173.868 1.071 RESID 78 (N): CA 52.930 52.930 53.841 -0.911 RESID 78 (N): CB 39.047 39.047 39.002 0.045 RESID 78 (N): H 8.560 8.560 8.193 0.367 RESID 79 (E): N 121.609 121.609 116.222 5.387 RESID 79 (E): HA 4.475 4.475 4.831 -0.356 RESID 79 (E): C 176.208 176.208 174.735 1.473 RESID 79 (E): CA 56.618 56.618 55.744 0.874 RESID 79 (E): CB 30.573 30.573 31.160 -0.587 RESID 79 (E): H 8.679 8.679 7.945 0.734 RESID 80 (V): N 123.870 123.870 121.753 2.117 RESID 80 (V): HA 4.252 4.252 4.494 -0.242 RESID 80 (V): C 175.435 175.435 174.221 1.214 RESID 80 (V): CA 61.361 61.361 60.727 0.634 RESID 80 (V): CB 33.633 33.633 35.747 -2.114 RESID 80 (V): H 8.580 8.580 8.948 -0.368 RESID 81 (V): N 126.420 126.420 123.486 2.934 RESID 81 (V): HA 4.418 4.418 4.606 -0.188 RESID 81 (V): CA 59.626 59.626 58.260 1.366 RESID 81 (V): CB 33.062 33.062 32.873 0.189 RESID 81 (V): H 8.402 8.402 8.416 -0.014 RESID 82 (P): HA 4.417 4.417 4.670 -0.253 RESID 82 (P): C 175.972 175.972 175.534 0.438 RESID 82 (P): CA 62.565 62.565 62.459 0.106 RESID 82 (P): CB 32.251 32.251 32.711 -0.460 RESID 83 (K): N 121.636 121.636 120.962 0.674 RESID 83 (K): HA 4.536 4.536 4.506 0.030 RESID 83 (K): CA 53.798 53.798 54.524 -0.726 RESID 83 (K): CB 32.409 32.409 31.741 0.668 RESID 83 (K): H 8.294 8.294 8.300 -0.006 RESID 84 (P): HA 4.284 4.284 4.322 -0.038 RESID 84 (P): C 176.764 176.764 175.691 1.073 RESID 84 (P): CA 62.493 62.493 63.316 -0.823 RESID 84 (P): CB 32.655 32.655 31.930 0.725 RESID 85 (Q): N 121.416 121.416 122.544 -1.128 RESID 85 (Q): HA 4.132 4.132 4.174 -0.042 RESID 85 (Q): C 174.852 174.852 175.336 -0.484 RESID 85 (Q): CA 56.060 56.060 55.908 0.152 RESID 85 (Q): CB 29.855 29.855 28.150 1.705 RESID 85 (Q): H 8.452 8.452 8.527 -0.075 RESID 86 (R): N 120.936 120.936 124.835 -3.899 RESID 86 (R): HA 5.172 5.172 4.589 0.583 RESID 86 (R): C 174.992 174.992 175.534 -0.542 RESID 86 (R): CA 54.402 54.402 54.454 -0.052 RESID 86 (R): CB 33.429 33.429 32.495 0.934 RESID 86 (R): H 8.250 8.250 8.346 -0.096 RESID 87 (H): N 120.565 120.565 121.659 -1.094 RESID 87 (H): HA 4.709 4.709 4.771 -0.062 RESID 87 (H): C 173.682 173.682 173.049 0.633 RESID 87 (H): CA 54.309 54.309 54.592 -0.283 RESID 87 (H): CB 33.219 33.219 30.510 2.709 RESID 87 (H): H 8.640 8.640 8.882 -0.242 RESID 88 (M): N 126.604 126.604 124.634 1.970 RESID 88 (M): HA 5.314 5.314 4.502 0.812 RESID 88 (M): C 173.456 173.456 173.782 -0.326 RESID 88 (M): CA 54.846 54.846 54.055 0.791 RESID 88 (M): CB 35.530 35.530 34.176 1.354 RESID 88 (M): H 8.732 8.732 8.613 0.119 RESID 89 (F): N 122.330 122.330 124.491 -2.161 RESID 89 (F): HA 5.204 5.204 5.463 -0.259 RESID 89 (F): C 174.358 174.358 174.738 -0.380 RESID 89 (F): CA 56.393 56.393 55.140 1.253 RESID 89 (F): CB 44.121 44.121 40.195 3.926 RESID 89 (F): H 9.010 9.010 8.419 0.591 RESID 90 (S): N 116.015 116.015 117.024 -1.009 RESID 90 (S): HA 5.688 5.688 4.775 0.913 RESID 90 (S): C 173.008 173.008 173.409 -0.401 RESID 90 (S): CA 56.662 56.662 57.090 -0.428 RESID 90 (S): CB 64.633 64.633 64.189 0.444 RESID 90 (S): H 8.668 8.668 8.999 -0.331 RESID 91 (F): N 120.694 120.694 124.367 -3.673 RESID 91 (F): HA 4.891 4.891 4.880 0.011 RESID 91 (F): C 174.404 174.404 175.828 -1.424 RESID 91 (F): CA 57.407 57.407 57.728 -0.321 RESID 91 (F): CB 43.362 43.362 42.231 1.131 RESID 91 (F): H 9.034 9.034 8.298 0.736 RESID 92 (N): N 115.828 115.828 116.376 -0.548 RESID 92 (N): HA 5.091 5.091 4.889 0.202 RESID 92 (N): C 174.806 174.806 174.109 0.697 RESID 92 (N): CA 52.209 52.209 53.185 -0.976 RESID 92 (N): CB 39.968 39.968 40.320 -0.352 RESID 92 (N): H 9.124 9.124 9.126 -0.002 RESID 93 (N): N 118.291 118.291 117.930 0.361 RESID 93 (N): HA 4.896 4.896 4.854 0.042 RESID 93 (N): C 174.500 174.500 175.472 -0.972 RESID 93 (N): CA 52.983 52.983 51.708 1.275 RESID 93 (N): CB 41.935 41.935 40.079 1.856 RESID 93 (N): H 7.272 7.272 7.755 -0.483 RESID 94 (R): N 128.964 128.964 126.926 2.038 RESID 94 (R): HA 3.862 3.862 4.055 -0.193 RESID 94 (R): C 176.714 176.714 177.712 -0.998 RESID 94 (R): CA 59.161 59.161 58.742 0.419 RESID 94 (R): CB 30.096 30.096 29.938 0.158 RESID 94 (R): H 9.319 9.319 9.044 0.275 RESID 95 (T): N 115.620 115.620 116.311 -0.691 RESID 95 (T): HA 4.022 4.022 4.100 -0.078 RESID 95 (T): C 176.610 176.610 176.032 0.578 RESID 95 (T): CA 66.333 66.333 66.546 -0.213 RESID 95 (T): CB 68.284 68.284 68.311 -0.027 RESID 95 (T): H 7.997 7.997 8.694 -0.697 RESID 96 (V): N 121.797 121.797 121.597 0.200 RESID 96 (V): HA 3.769 3.769 3.469 0.300 RESID 96 (V): C 177.458 177.458 177.884 -0.426 RESID 96 (V): CA 66.023 66.023 66.581 -0.557 RESID 96 (V): CB 32.228 32.228 30.851 1.377 RESID 96 (V): H 7.590 7.590 8.150 -0.560 RESID 97 (M): N 117.351 117.351 116.102 1.249 RESID 97 (M): HA 2.326 2.326 3.535 -1.209 RESID 97 (M): C 177.129 177.129 177.198 -0.069 RESID 97 (M): CA 59.601 59.601 59.347 0.254 RESID 97 (M): CB 32.599 32.599 31.750 0.849 RESID 97 (M): H 7.324 7.324 7.743 -0.419 RESID 98 (D): N 118.005 118.005 117.740 0.265 RESID 98 (D): HA 4.307 4.307 4.411 -0.104 RESID 98 (D): C 178.760 178.760 177.896 0.864 RESID 98 (D): CA 57.695 57.695 57.030 0.665 RESID 98 (D): CB 39.793 39.793 40.844 -1.051 RESID 98 (D): H 8.703 8.703 7.887 0.816 RESID 99 (N): N 120.289 120.289 118.100 2.189 RESID 99 (N): HA 4.475 4.475 4.628 -0.153 RESID 99 (N): C 178.049 178.049 177.256 0.793 RESID 99 (N): CA 56.120 56.120 55.214 0.906 RESID 99 (N): CB 38.484 38.484 38.957 -0.473 RESID 99 (N): H 8.102 8.102 7.722 0.380 RESID 100 (I): N 121.008 121.008 121.962 -0.954 RESID 100 (I): HA 3.632 3.632 4.092 -0.460 RESID 100 (I): C 177.363 177.363 178.117 -0.754 RESID 100 (I): CA 62.735 62.735 65.175 -2.440 RESID 100 (I): CB 35.716 35.716 37.660 -1.944 RESID 100 (I): H 8.029 8.029 8.482 -0.453 RESID 101 (K): N 120.688 120.688 119.390 1.298 RESID 101 (K): HA 3.660 3.660 4.059 -0.399 RESID 101 (K): C 177.135 177.135 178.766 -1.631 RESID 101 (K): CA 60.407 60.407 59.698 0.709 RESID 101 (K): CB 32.896 32.896 32.008 0.888 RESID 101 (K): H 8.905 8.905 8.630 0.275 RESID 102 (M): N 116.315 116.315 116.299 0.016 RESID 102 (M): HA 4.217 4.217 4.568 -0.351 RESID 102 (M): C 178.914 178.914 178.134 0.780 RESID 102 (M): CA 58.524 58.524 57.560 0.964 RESID 102 (M): CB 32.514 32.514 31.690 0.824 RESID 102 (M): H 8.051 8.051 7.634 0.417 RESID 103 (T): N 118.115 118.115 118.547 -0.432 RESID 103 (T): HA 4.072 4.072 4.082 -0.010 RESID 103 (T): C 176.381 176.381 176.451 -0.070 RESID 103 (T): CA 66.307 66.307 67.464 -1.157 RESID 103 (T): CB 67.872 67.872 68.761 -0.889 RESID 103 (T): H 7.707 7.707 7.567 0.140 RESID 104 (L): N 119.344 119.344 121.699 -2.355 RESID 104 (L): HA 3.867 3.867 3.971 -0.104 RESID 104 (L): C 178.001 178.001 178.802 -0.801 RESID 104 (L): CA 58.007 58.007 58.300 -0.293 RESID 104 (L): CB 42.747 42.747 41.582 1.165 RESID 104 (L): H 8.535 8.535 8.104 0.431 RESID 105 (Q): N 118.941 118.941 117.193 1.748 RESID 105 (Q): HA 3.921 3.921 3.922 -0.001 RESID 105 (Q): C 178.769 178.769 178.888 -0.119 RESID 105 (Q): CA 59.332 59.332 59.187 0.145 RESID 105 (Q): CB 28.215 28.215 28.133 0.082 RESID 105 (Q): H 8.671 8.671 8.645 0.026 RESID 106 (Q): N 118.101 118.101 118.904 -0.803 RESID 106 (Q): HA 4.001 4.001 4.108 -0.107 RESID 106 (Q): C 178.531 178.531 178.612 -0.081 RESID 106 (Q): CA 58.720 58.720 58.685 0.035 RESID 106 (Q): CB 28.497 28.497 28.495 0.002 RESID 106 (Q): H 7.584 7.584 7.813 -0.229 RESID 107 (I): N 120.124 120.124 120.497 -0.373 RESID 107 (I): HA 3.468 3.468 3.705 -0.237 RESID 107 (I): C 177.495 177.495 178.420 -0.925 RESID 107 (I): CA 65.381 65.381 65.194 0.187 RESID 107 (I): CB 39.171 39.171 37.841 1.330 RESID 107 (I): H 7.810 7.810 7.560 0.250 RESID 108 (I): N 117.537 117.537 119.549 -2.012 RESID 108 (I): HA 3.779 3.779 3.723 0.056 RESID 108 (I): C 179.098 179.098 178.282 0.816 RESID 108 (I): CA 65.498 65.498 65.534 -0.036 RESID 108 (I): CB 38.179 38.179 37.412 0.767 RESID 108 (I): H 8.760 8.760 8.492 0.268 RESID 109 (S): N 114.087 114.087 115.280 -1.193 RESID 109 (S): HA 4.195 4.195 4.146 0.049 RESID 109 (S): C 176.243 176.243 176.774 -0.531 RESID 109 (S): CA 61.703 61.703 61.856 -0.153 RESID 109 (S): CB 62.813 62.813 63.030 -0.217 RESID 109 (S): H 7.846 7.846 8.517 -0.671 RESID 110 (R): N 121.134 121.134 120.998 0.136 RESID 110 (R): HA 4.134 4.134 4.022 0.112 RESID 110 (R): C 178.622 178.622 177.442 1.180 RESID 110 (R): CA 58.494 58.494 58.843 -0.349 RESID 110 (R): CB 29.869 29.869 29.952 -0.083 RESID 110 (R): H 7.529 7.529 7.814 -0.285 RESID 111 (Y): N 117.237 117.237 116.552 0.685 RESID 111 (Y): HA 4.750 4.750 4.447 0.303 RESID 111 (Y): C 177.148 177.148 176.440 0.708 RESID 111 (Y): CA 57.885 57.885 60.093 -2.208 RESID 111 (Y): CB 37.510 37.510 38.977 -1.467 RESID 111 (Y): H 7.495 7.495 7.653 -0.158 RESID 112 (K): N 120.835 120.835 117.295 3.540 RESID 112 (K): HA 4.324 4.324 4.187 0.137 RESID 112 (K): C 177.413 177.413 178.835 -1.422 RESID 112 (K): CA 57.658 57.658 58.433 -0.775 RESID 112 (K): CB 32.803 32.803 32.411 0.392 RESID 112 (K): H 7.779 7.779 8.040 -0.261 RESID 113 (D): N 120.460 120.460 120.987 -0.527 RESID 113 (D): HA 4.628 4.628 4.478 0.150 RESID 113 (D): C 176.557 176.557 176.132 0.425 RESID 113 (D): CA 54.538 54.538 56.116 -1.578 RESID 113 (D): CB 41.120 41.120 40.958 0.162 RESID 113 (D): H 8.220 8.220 7.906 0.314 RESID 114 (A): N 123.641 123.641 119.448 4.193 RESID 114 (A): HA 4.340 4.340 4.552 -0.212 RESID 114 (A): C 177.969 177.969 176.175 1.794 RESID 114 (A): CA 52.968 52.968 51.498 1.470 RESID 114 (A): CB 19.190 19.190 19.310 -0.120 RESID 114 (A): H 8.021 8.021 7.724 0.297 N HA C CA CB H RESID 3 (H): ----- 0.187 -0.028 0.506 1.372 ----- RESID 4 (S): 1.685 0.209 0.888 -0.308 -0.438 0.279 RESID 5 (G): 1.048 ----- -1.415 -0.234 ----- -0.218 RESID 6 (A): 1.031 0.334 0.669 0.276 -0.175 0.024 RESID 7 (A): -6.042 -0.279 0.516 2.022 1.859 0.593 RESID 8 (I): 4.501 -0.038 0.621 -0.780 0.552 0.462 RESID 9 (F): -0.205 -0.700 -0.915 0.962 -0.996 -0.280 RESID 10 (E): -0.275 -0.377 -0.041 0.055 -0.423 0.030 RESID 11 (K): -6.588 -0.508 0.264 1.058 -1.343 -0.475 RESID 12 (V): 4.498 0.072 0.498 1.798 0.113 0.822 RESID 13 (S): -0.547 0.018 0.889 0.801 0.235 0.054 RESID 14 (G): -1.432 ----- 0.336 1.649 ----- -0.756 RESID 15 (I): 3.916 0.369 1.128 0.420 -0.068 0.360 RESID 16 (I): 4.139 0.320 -0.629 0.288 -0.406 0.666 RESID 17 (A): -3.000 -0.018 -0.288 1.072 0.553 0.290 RESID 18 (I): -4.541 0.412 -0.501 -0.495 1.231 0.248 RESID 19 (N): 2.016 -0.050 0.598 -0.266 -2.195 0.440 RESID 20 (E): -3.831 0.129 1.330 -0.413 1.042 0.096 RESID 21 (D): -1.072 -0.044 -0.224 1.593 -1.254 0.265 RESID 22 (V): -6.998 0.023 -2.197 -1.838 -0.427 -0.654 RESID 23 (S): -3.814 0.239 ----- -3.641 2.958 -0.353 RESID 24 (P): ----- 0.555 -2.011 -0.408 3.159 ----- RESID 25 (A): -6.744 0.552 -1.086 -0.920 1.167 -0.404 RESID 26 (E): -6.422 -0.486 -0.813 -0.159 0.492 -0.269 RESID 27 (L): -1.258 -0.009 -0.560 0.508 0.802 -0.135 RESID 28 (T): -0.397 0.455 -0.613 -1.118 1.794 0.521 RESID 29 (W): -2.485 0.372 -0.451 -0.378 1.432 -0.088 RESID 30 (R): -4.375 0.140 -0.651 -0.225 0.353 -1.256 RESID 31 (S): -4.902 0.701 1.496 -1.308 0.580 -0.510 RESID 32 (T): 2.700 -0.036 -0.302 -0.738 -0.266 0.263 RESID 33 (D): -1.057 0.130 -0.119 0.078 -0.103 -0.042 RESID 34 (G): 2.105 ----- -1.180 -0.284 ----- 0.470 RESID 35 (D): -3.207 -0.133 -0.998 -0.435 -0.944 -0.025 RESID 36 (K): 0.604 0.269 -0.751 -0.407 2.084 -0.162 RESID 37 (V): -0.310 0.075 -0.038 -1.056 0.414 0.080 RESID 38 (H): -0.251 0.067 -0.337 0.655 0.322 -0.001 RESID 39 (T): 1.697 0.054 -0.499 -0.214 0.621 0.127 RESID 40 (V): 0.066 -0.209 0.176 -0.676 -0.506 0.201 RESID 41 (V): 1.138 -0.302 2.302 1.492 -0.111 0.184 RESID 42 (L): 0.684 -0.015 -2.059 -0.191 -0.031 0.421 RESID 43 (S): -1.339 -0.106 -0.287 -1.263 -1.962 -0.906 RESID 44 (T): -3.879 0.294 -0.976 -1.607 1.002 0.075 RESID 45 (I): -2.351 -0.042 -2.423 -2.759 -0.921 -0.259 RESID 46 (D): -2.442 0.222 -0.225 -1.777 2.270 0.195 RESID 47 (K): -4.041 0.020 -1.430 0.288 0.451 -0.240 RESID 48 (L): -0.935 -0.019 -1.308 -0.182 0.401 0.408 RESID 49 (Q): -1.609 0.561 0.243 -0.179 0.715 0.197 RESID 50 (A): -0.853 0.328 0.634 -0.723 2.154 0.928 RESID 51 (T): -2.467 0.143 ----- -2.605 -0.552 -0.289 RESID 52 (P): ----- -0.037 0.731 -0.257 -0.003 ----- RESID 53 (A): 3.682 -0.068 -1.436 0.404 -0.496 0.526 RESID 54 (S): -4.468 -0.087 -0.054 -1.467 -0.139 -0.564 RESID 55 (S): 0.800 0.001 0.212 -0.262 -0.016 -0.047 RESID 56 (E): 0.886 -0.245 0.864 1.262 -0.269 0.086 RESID 57 (K): -0.193 -0.290 0.285 0.874 -0.303 0.547 RESID 58 (M): 5.951 -0.831 -1.130 0.984 1.843 0.084 RESID 59 (M): -0.275 0.885 0.700 -0.695 1.177 -0.003 RESID 60 (L): -2.734 0.226 0.224 -0.606 0.621 -0.160 RESID 61 (R): -1.271 0.711 -0.854 -0.715 1.525 0.279 RESID 62 (L): -2.411 0.242 -0.416 0.264 -0.737 0.238 RESID 63 (I): -2.245 0.396 1.081 0.900 2.361 -0.386 RESID 64 (G): -0.170 ----- -0.958 1.329 ----- 0.976 RESID 65 (K): -3.945 0.240 1.184 -0.872 1.425 -0.089 RESID 66 (V): -0.025 -0.057 -0.146 0.676 -0.338 0.476 RESID 67 (D): -0.150 0.052 0.925 0.140 1.510 -0.131 RESID 68 (E): 2.833 -0.100 -0.377 -0.089 0.176 0.820 RESID 69 (S): 0.154 0.052 -0.485 -0.326 0.181 -0.007 RESID 70 (K): -0.443 0.009 0.490 0.515 2.047 -0.649 RESID 71 (K): -0.168 0.417 -0.441 -0.605 0.802 0.096 RESID 72 (R): -2.066 0.075 0.168 -0.664 0.366 0.193 RESID 73 (K): 2.738 0.251 1.765 0.447 -0.302 0.201 RESID 74 (D): 1.730 -0.057 -0.488 -0.177 -1.985 -0.759 RESID 75 (N): -1.866 0.004 -0.297 -0.663 0.184 -0.278 RESID 76 (E): 0.550 0.007 -0.554 0.082 0.161 0.135 RESID 77 (G): -0.036 ----- -0.194 0.167 ----- -0.159 RESID 78 (N): 2.065 0.109 1.071 -0.911 0.045 0.367 RESID 79 (E): 5.387 -0.356 1.473 0.874 -0.587 0.734 RESID 80 (V): 2.117 -0.242 1.214 0.634 -2.114 -0.368 RESID 81 (V): 2.934 -0.188 ----- 1.366 0.189 -0.014 RESID 82 (P): ----- -0.253 0.438 0.106 -0.460 ----- RESID 83 (K): 0.674 0.030 ----- -0.726 0.668 -0.006 RESID 84 (P): ----- -0.038 1.073 -0.823 0.725 ----- RESID 85 (Q): -1.128 -0.042 -0.484 0.152 1.705 -0.075 RESID 86 (R): -3.899 0.583 -0.542 -0.052 0.934 -0.096 RESID 87 (H): -1.094 -0.062 0.633 -0.283 2.709 -0.242 RESID 88 (M): 1.970 0.812 -0.326 0.791 1.354 0.119 RESID 89 (F): -2.161 -0.259 -0.380 1.253 3.926 0.591 RESID 90 (S): -1.009 0.913 -0.401 -0.428 0.444 -0.331 RESID 91 (F): -3.673 0.011 -1.424 -0.321 1.131 0.736 RESID 92 (N): -0.548 0.202 0.697 -0.976 -0.352 -0.002 RESID 93 (N): 0.361 0.042 -0.972 1.275 1.856 -0.483 RESID 94 (R): 2.038 -0.193 -0.998 0.419 0.158 0.275 RESID 95 (T): -0.691 -0.078 0.578 -0.213 -0.027 -0.697 RESID 96 (V): 0.200 0.300 -0.426 -0.557 1.377 -0.560 RESID 97 (M): 1.249 -1.209 -0.069 0.254 0.849 -0.419 RESID 98 (D): 0.265 -0.104 0.864 0.665 -1.051 0.816 RESID 99 (N): 2.189 -0.153 0.793 0.906 -0.473 0.380 RESID 100 (I): -0.954 -0.460 -0.754 -2.440 -1.944 -0.453 RESID 101 (K): 1.298 -0.399 -1.631 0.709 0.888 0.275 RESID 102 (M): 0.016 -0.351 0.780 0.964 0.824 0.417 RESID 103 (T): -0.432 -0.010 -0.070 -1.157 -0.889 0.140 RESID 104 (L): -2.355 -0.104 -0.801 -0.293 1.165 0.431 RESID 105 (Q): 1.748 -0.001 -0.119 0.145 0.082 0.026 RESID 106 (Q): -0.803 -0.107 -0.081 0.035 0.002 -0.229 RESID 107 (I): -0.373 -0.237 -0.925 0.187 1.330 0.250 RESID 108 (I): -2.012 0.056 0.816 -0.036 0.767 0.268 RESID 109 (S): -1.193 0.049 -0.531 -0.153 -0.217 -0.671 RESID 110 (R): 0.136 0.112 1.180 -0.349 -0.083 -0.285 RESID 111 (Y): 0.685 0.303 0.708 -2.208 -1.467 -0.158 RESID 112 (K): 3.540 0.137 -1.422 -0.775 0.392 -0.261 RESID 113 (D): -0.527 0.150 0.425 -1.578 0.162 0.314 RESID 114 (A): 4.193 -0.212 1.794 1.470 -0.120 0.297 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 108 Average Difference: 0.508 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 118 Average Difference: -0.050 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 108 Average Difference: 0.091 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 113 Average Difference: 0.142 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 108 Average Difference: -0.389 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 108 Average Difference: -0.028 +/- 0.427 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 113.220 113.220 114.002 -0.782 RESID 2 (S): HA 4.409 4.409 4.513 -0.104 RESID 2 (S): CA 58.565 58.565 59.744 -1.179 RESID 2 (S): CB 63.414 63.414 63.681 -0.267 RESID 2 (S): H 8.081 8.081 8.638 -0.557 RESID 3 (H): HA 4.681 4.681 4.650 0.031 RESID 3 (H): C 173.780 173.780 174.020 -0.240 RESID 3 (H): CA 56.289 56.289 57.278 -0.989 RESID 3 (H): CB 31.190 31.190 29.830 1.360 RESID 4 (S): N 113.484 113.484 111.735 1.749 RESID 4 (S): HA 5.505 5.505 5.198 0.307 RESID 4 (S): C 173.501 173.501 172.777 0.724 RESID 4 (S): CA 56.954 56.954 57.393 -0.439 RESID 4 (S): CB 65.891 65.891 66.448 -0.557 RESID 4 (S): H 7.847 7.847 7.592 0.255 RESID 5 (G): N 106.967 106.967 106.331 0.636 RESID 5 (G): C 170.858 170.858 172.276 -1.418 RESID 5 (G): CA 45.450 45.450 45.728 -0.278 RESID 5 (G): H 8.372 8.372 8.763 -0.391 RESID 6 (A): N 125.195 125.195 123.859 1.336 RESID 6 (A): HA 4.959 4.959 4.623 0.336 RESID 6 (A): C 176.769 176.769 176.249 0.520 RESID 6 (A): CA 52.665 52.665 52.467 0.198 RESID 6 (A): CB 19.395 19.395 19.626 -0.231 RESID 6 (A): H 8.655 8.655 8.628 0.027 RESID 7 (A): N 119.996 119.996 126.314 -6.318 RESID 7 (A): HA 4.657 4.657 4.932 -0.275 RESID 7 (A): C 176.641 176.641 176.297 0.344 RESID 7 (A): CA 51.664 51.664 49.699 1.965 RESID 7 (A): CB 24.062 24.062 22.198 1.864 RESID 7 (A): H 8.394 8.394 7.553 0.841 RESID 8 (I): N 125.532 125.532 120.801 4.731 RESID 8 (I): HA 4.983 4.983 5.027 -0.044 RESID 8 (I): C 175.220 175.220 174.448 0.772 RESID 8 (I): CA 59.884 59.884 60.564 -0.680 RESID 8 (I): CB 39.627 39.627 39.665 -0.038 RESID 8 (I): H 9.386 9.386 9.119 0.267 RESID 9 (F): N 128.767 128.767 128.687 0.080 RESID 9 (F): HA 4.300 4.300 4.605 -0.305 RESID 9 (F): C 173.883 173.883 174.440 -0.557 RESID 9 (F): CA 56.269 56.269 55.444 0.825 RESID 9 (F): CB 39.568 39.568 39.893 -0.325 RESID 9 (F): H 8.459 8.459 8.889 -0.430 RESID 10 (E): N 126.457 126.457 128.374 -1.917 RESID 10 (E): HA 3.189 3.189 3.671 -0.482 RESID 10 (E): C 175.160 175.160 175.198 -0.038 RESID 10 (E): CA 56.736 56.736 56.612 0.124 RESID 10 (E): CB 26.787 26.787 27.120 -0.333 RESID 10 (E): H 8.781 8.781 8.668 0.113 RESID 11 (K): N 105.522 105.522 110.572 -5.050 RESID 11 (K): HA 3.392 3.392 3.890 -0.498 RESID 11 (K): C 175.487 175.487 175.403 0.084 RESID 11 (K): CA 58.485 58.485 57.349 1.136 RESID 11 (K): CB 30.123 30.123 31.196 -1.073 RESID 11 (K): H 7.943 7.943 8.368 -0.425 RESID 12 (V): N 123.689 123.689 121.515 2.174 RESID 12 (V): HA 4.410 4.410 4.344 0.066 RESID 12 (V): C 175.056 175.056 174.680 0.376 RESID 12 (V): CA 61.731 61.731 60.114 1.617 RESID 12 (V): CB 34.285 34.285 33.365 0.920 RESID 12 (V): H 7.928 7.928 7.241 0.687 RESID 13 (S): N 121.836 121.836 123.656 -1.820 RESID 13 (S): HA 4.622 4.622 4.628 -0.006 RESID 13 (S): C 175.300 175.300 174.481 0.819 RESID 13 (S): CA 59.802 59.802 58.726 1.076 RESID 13 (S): CB 63.802 63.802 63.649 0.153 RESID 13 (S): H 8.876 8.876 8.906 -0.030 RESID 14 (G): N 113.163 113.163 115.519 -2.356 RESID 14 (G): C 172.710 172.710 172.675 0.035 RESID 14 (G): CA 46.539 46.539 44.638 1.901 RESID 14 (G): H 8.293 8.293 8.899 -0.606 RESID 15 (I): N 123.187 123.187 119.246 3.941 RESID 15 (I): HA 4.816 4.816 4.437 0.379 RESID 15 (I): C 175.337 175.337 174.283 1.054 RESID 15 (I): CA 59.289 59.289 58.804 0.485 RESID 15 (I): CB 41.576 41.576 41.725 -0.149 RESID 15 (I): H 8.312 8.312 7.803 0.508 RESID 16 (I): N 127.686 127.686 123.670 4.016 RESID 16 (I): HA 4.984 4.984 4.681 0.303 RESID 16 (I): C 173.174 173.174 173.913 -0.739 RESID 16 (I): CA 59.710 59.710 59.428 0.281 RESID 16 (I): CB 41.731 41.731 42.003 -0.272 RESID 16 (I): H 9.437 9.437 8.799 0.638 RESID 17 (A): N 127.685 127.685 131.063 -3.378 RESID 17 (A): HA 5.085 5.085 5.094 -0.009 RESID 17 (A): C 176.150 176.150 176.524 -0.374 RESID 17 (A): CA 51.438 51.438 50.413 1.025 RESID 17 (A): CB 22.193 22.193 21.386 0.807 RESID 17 (A): H 8.967 8.967 8.633 0.334 RESID 18 (I): N 122.208 122.208 125.837 -3.629 RESID 18 (I): HA 4.605 4.605 4.323 0.282 RESID 18 (I): C 174.221 174.221 175.415 -1.194 RESID 18 (I): CA 60.623 60.623 61.090 -0.467 RESID 18 (I): CB 39.112 39.112 38.168 0.944 RESID 18 (I): H 8.671 8.671 8.269 0.402 RESID 19 (N): N 127.465 127.465 126.303 1.162 RESID 19 (N): HA 5.056 5.056 5.103 -0.047 RESID 19 (N): C 174.699 174.699 174.117 0.582 RESID 19 (N): CA 51.628 51.628 52.066 -0.438 RESID 19 (N): CB 39.483 39.483 41.703 -2.220 RESID 19 (N): H 9.368 9.368 9.126 0.242 RESID 20 (E): N 121.531 121.531 125.247 -3.716 RESID 20 (E): HA 4.679 4.679 4.588 0.091 RESID 20 (E): C 176.086 176.086 174.742 1.344 RESID 20 (E): CA 55.821 55.821 56.324 -0.503 RESID 20 (E): CB 30.862 30.862 29.883 0.979 RESID 20 (E): H 9.037 9.037 8.936 0.101 RESID 21 (D): N 121.027 121.027 122.033 -1.006 RESID 21 (D): HA 4.617 4.617 4.662 -0.045 RESID 21 (D): C 175.619 175.619 175.801 -0.182 RESID 21 (D): CA 55.514 55.514 53.830 1.684 RESID 21 (D): CB 40.466 40.466 41.867 -1.401 RESID 21 (D): H 8.718 8.718 8.475 0.243 RESID 22 (V): N 112.994 112.994 119.383 -6.389 RESID 22 (V): HA 4.314 4.314 4.251 0.063 RESID 22 (V): C 173.348 173.348 175.393 -2.045 RESID 22 (V): CA 59.105 59.105 60.493 -1.388 RESID 22 (V): CB 33.997 33.997 33.171 0.826 RESID 22 (V): H 6.836 6.836 7.503 -0.667 RESID 23 (S): N 114.901 114.901 117.342 -2.441 RESID 23 (S): HA 4.727 4.727 4.566 0.161 RESID 23 (S): CA 53.980 53.980 57.483 -3.503 RESID 23 (S): CB 64.760 64.760 63.400 1.360 RESID 23 (S): H 8.037 8.037 8.428 -0.391 RESID 24 (P): HA 4.759 4.759 4.397 0.362 RESID 24 (P): C 174.725 174.725 176.389 -1.664 RESID 24 (P): CA 62.802 62.802 63.441 -0.640 RESID 24 (P): CB 34.717 34.717 31.749 2.968 RESID 25 (A): N 120.409 120.409 127.182 -6.773 RESID 25 (A): HA 4.505 4.505 4.021 0.484 RESID 25 (A): C 175.721 175.721 176.898 -1.177 RESID 25 (A): CA 52.529 52.529 53.417 -0.888 RESID 25 (A): CB 20.511 20.511 19.492 1.019 RESID 25 (A): H 7.976 7.976 8.198 -0.222 RESID 26 (E): N 115.349 115.349 122.490 -7.141 RESID 26 (E): HA 5.044 5.044 5.570 -0.526 RESID 26 (E): C 174.523 174.523 175.406 -0.883 RESID 26 (E): CA 54.015 54.015 54.183 -0.168 RESID 26 (E): CB 34.441 34.441 33.770 0.671 RESID 26 (E): H 7.847 7.847 8.210 -0.363 RESID 27 (L): N 124.629 124.629 126.762 -2.133 RESID 27 (L): HA 5.043 5.043 4.985 0.058 RESID 27 (L): C 174.666 174.666 175.185 -0.519 RESID 27 (L): CA 53.724 53.724 53.193 0.531 RESID 27 (L): CB 45.693 45.693 44.969 0.724 RESID 27 (L): H 8.892 8.892 9.053 -0.161 RESID 28 (T): N 121.622 121.622 122.488 -0.866 RESID 28 (T): HA 5.195 5.195 4.727 0.468 RESID 28 (T): C 172.580 172.580 173.233 -0.653 RESID 28 (T): CA 61.093 61.093 62.236 -1.143 RESID 28 (T): CB 71.437 71.437 69.692 1.745 RESID 28 (T): H 9.287 9.287 8.731 0.556 RESID 29 (W): N 128.858 128.858 131.456 -2.598 RESID 29 (W): HA 5.444 5.444 4.995 0.449 RESID 29 (W): C 173.841 173.841 174.546 -0.705 RESID 29 (W): CA 55.788 55.788 56.353 -0.566 RESID 29 (W): CB 32.170 32.170 30.655 1.515 RESID 29 (W): H 9.417 9.417 9.467 -0.050 RESID 30 (R): N 126.363 126.363 131.059 -4.696 RESID 30 (R): HA 4.821 4.821 5.078 -0.257 RESID 30 (R): C 174.691 174.691 175.421 -0.730 RESID 30 (R): CA 53.280 53.280 53.348 -0.068 RESID 30 (R): CB 33.787 33.787 32.719 1.068 RESID 30 (R): H 7.606 7.606 8.811 -1.205 RESID 31 (S): N 118.374 118.374 123.270 -4.896 RESID 31 (S): HA 4.474 4.474 3.777 0.697 RESID 31 (S): C 176.390 176.390 175.725 0.665 RESID 31 (S): CA 57.733 57.733 58.119 -0.386 RESID 31 (S): CB 64.241 64.241 63.509 0.732 RESID 31 (S): H 8.092 8.092 8.773 -0.681 RESID 32 (T): N 119.285 119.285 117.638 1.647 RESID 32 (T): HA 3.847 3.847 3.882 -0.035 RESID 32 (T): C 175.560 175.560 175.532 0.028 RESID 32 (T): CA 66.124 66.124 66.148 -0.024 RESID 32 (T): CB 68.466 68.466 68.508 -0.042 RESID 32 (T): H 8.543 8.543 8.342 0.201 RESID 33 (D): N 117.266 117.266 118.385 -1.119 RESID 33 (D): HA 4.620 4.620 4.526 0.094 RESID 33 (D): C 177.018 177.018 176.943 0.075 RESID 33 (D): CA 54.339 54.339 54.155 0.184 RESID 33 (D): CB 41.039 41.039 41.373 -0.334 RESID 33 (D): H 8.225 8.225 8.240 -0.015 RESID 34 (G): N 109.131 109.131 107.028 2.103 RESID 34 (G): C 173.706 173.706 174.720 -1.014 RESID 34 (G): CA 45.385 45.385 45.663 -0.278 RESID 34 (G): H 7.927 7.927 7.704 0.223 RESID 35 (D): N 117.993 117.993 121.336 -3.343 RESID 35 (D): HA 4.510 4.510 4.643 -0.133 RESID 35 (D): C 175.306 175.306 176.292 -0.986 RESID 35 (D): CA 54.864 54.864 55.590 -0.726 RESID 35 (D): CB 41.079 41.079 41.813 -0.734 RESID 35 (D): H 8.254 8.254 8.181 0.073 RESID 36 (K): N 120.358 120.358 119.564 0.794 RESID 36 (K): HA 4.834 4.834 4.749 0.085 RESID 36 (K): C 174.470 174.470 174.649 -0.179 RESID 36 (K): CA 55.514 55.514 55.651 -0.137 RESID 36 (K): CB 35.770 35.770 35.503 0.267 RESID 36 (K): H 7.762 7.762 8.219 -0.457 RESID 37 (V): N 121.764 121.764 122.614 -0.850 RESID 37 (V): HA 5.266 5.266 5.176 0.090 RESID 37 (V): C 175.070 175.070 175.007 0.063 RESID 37 (V): CA 60.287 60.287 61.805 -1.518 RESID 37 (V): CB 35.927 35.927 34.501 1.426 RESID 37 (V): H 8.541 8.541 8.649 -0.108 RESID 38 (H): N 126.146 126.146 129.224 -3.078 RESID 38 (H): HA 5.033 5.033 4.966 0.067 RESID 38 (H): C 173.255 173.255 173.949 -0.694 RESID 38 (H): CA 55.786 55.786 54.225 1.561 RESID 38 (H): CB 33.911 33.911 32.377 1.534 RESID 38 (H): H 9.657 9.657 9.664 -0.007 RESID 39 (T): N 124.391 124.391 123.376 1.015 RESID 39 (T): HA 5.156 5.156 5.085 0.071 RESID 39 (T): C 173.060 173.060 173.452 -0.392 RESID 39 (T): CA 61.560 61.560 62.076 -0.516 RESID 39 (T): CB 70.687 70.687 69.741 0.946 RESID 39 (T): H 8.409 8.409 8.415 -0.006 RESID 40 (V): N 125.985 125.985 126.049 -0.064 RESID 40 (V): HA 3.942 3.942 4.158 -0.216 RESID 40 (V): C 174.674 174.674 174.477 0.197 RESID 40 (V): CA 60.322 60.322 60.439 -0.117 RESID 40 (V): CB 34.328 34.328 33.933 0.395 RESID 40 (V): H 9.401 9.401 9.150 0.251 RESID 41 (V): N 129.778 129.778 128.871 0.907 RESID 41 (V): HA 3.976 3.976 4.290 -0.314 RESID 41 (V): C 179.340 179.340 177.155 2.185 RESID 41 (V): CA 63.698 63.698 61.814 1.884 RESID 41 (V): CB 30.943 30.943 30.530 0.413 RESID 41 (V): H 9.037 9.037 8.955 0.082 RESID 42 (L): N 130.014 130.014 130.444 -0.430 RESID 42 (L): HA 3.942 3.942 3.971 -0.029 RESID 42 (L): C 176.077 176.077 178.344 -2.267 RESID 42 (L): CA 58.613 58.613 58.256 0.357 RESID 42 (L): CB 40.702 40.702 40.372 0.330 RESID 42 (L): H 9.191 9.191 9.181 0.010 RESID 43 (S): N 109.688 109.688 111.799 -2.111 RESID 43 (S): HA 3.910 3.910 3.843 0.067 RESID 43 (S): C 175.364 175.364 175.512 -0.148 RESID 43 (S): CA 59.565 59.565 60.418 -0.853 RESID 43 (S): CB 61.202 61.202 62.574 -1.372 RESID 43 (S): H 6.970 6.970 8.132 -1.162 RESID 44 (T): N 110.354 110.354 112.230 -1.876 RESID 44 (T): HA 4.501 4.501 4.204 0.297 RESID 44 (T): C 173.394 173.394 174.571 -1.177 RESID 44 (T): CA 62.031 62.031 63.235 -1.204 RESID 44 (T): CB 69.800 69.800 68.677 1.123 RESID 44 (T): H 7.654 7.654 7.562 0.092 RESID 45 (I): N 120.858 120.858 122.766 -1.908 RESID 45 (I): HA 4.303 4.303 4.376 -0.073 RESID 45 (I): C 173.755 173.755 175.513 -1.758 RESID 45 (I): CA 57.813 57.813 60.112 -2.299 RESID 45 (I): CB 36.420 36.420 36.660 -0.240 RESID 45 (I): H 7.092 7.092 7.367 -0.275 RESID 46 (D): N 126.504 126.504 128.441 -1.937 RESID 46 (D): HA 4.711 4.711 4.415 0.296 RESID 46 (D): C 175.349 175.349 175.630 -0.281 RESID 46 (D): CA 54.768 54.768 56.739 -1.971 RESID 46 (D): CB 44.576 44.576 42.191 2.385 RESID 46 (D): H 9.336 9.336 8.633 0.703 RESID 47 (K): N 111.972 111.972 116.340 -4.368 RESID 47 (K): HA 4.777 4.777 4.748 0.029 RESID 47 (K): C 172.777 172.777 174.083 -1.306 RESID 47 (K): CA 54.606 54.606 54.806 -0.200 RESID 47 (K): CB 36.723 36.723 35.598 1.125 RESID 47 (K): H 7.548 7.548 7.666 -0.118 RESID 48 (L): N 123.104 123.104 125.091 -1.987 RESID 48 (L): HA 5.144 5.144 5.217 -0.073 RESID 48 (L): C 174.786 174.786 176.136 -1.350 RESID 48 (L): CA 53.158 53.158 53.414 -0.256 RESID 48 (L): CB 45.152 45.152 44.897 0.255 RESID 48 (L): H 8.943 8.943 8.597 0.346 RESID 49 (Q): N 121.369 121.369 122.659 -1.290 RESID 49 (Q): HA 5.300 5.300 4.726 0.574 RESID 49 (Q): C 174.555 174.555 174.182 0.373 RESID 49 (Q): CA 53.453 53.453 54.151 -0.698 RESID 49 (Q): CB 33.725 33.725 32.919 0.805 RESID 49 (Q): H 9.206 9.206 8.899 0.307 RESID 50 (A): N 122.404 122.404 123.480 -1.076 RESID 50 (A): HA 5.744 5.744 5.512 0.232 RESID 50 (A): C 176.893 176.893 176.218 0.675 RESID 50 (A): CA 50.451 50.451 51.335 -0.884 RESID 50 (A): CB 24.228 24.228 22.039 2.189 RESID 50 (A): H 9.183 9.183 8.374 0.809 RESID 51 (T): N 112.947 112.947 117.255 -4.308 RESID 51 (T): HA 4.551 4.551 4.344 0.207 RESID 51 (T): CA 59.100 59.100 61.174 -2.074 RESID 51 (T): CB 67.909 67.909 68.570 -0.661 RESID 51 (T): H 8.251 8.251 8.514 -0.263 RESID 52 (P): HA 4.528 4.528 4.428 0.100 RESID 52 (P): C 178.237 178.237 177.499 0.738 RESID 52 (P): CA 62.403 62.403 62.666 -0.263 RESID 52 (P): CB 32.651 32.651 32.183 0.468 RESID 53 (A): N 125.719 125.719 122.414 3.305 RESID 53 (A): HA 4.046 4.046 4.110 -0.064 RESID 53 (A): C 177.483 177.483 179.066 -1.583 RESID 53 (A): CA 54.810 54.810 54.556 0.254 RESID 53 (A): CB 18.059 18.059 18.658 -0.599 RESID 53 (A): H 8.977 8.977 8.453 0.524 RESID 54 (S): N 107.182 107.182 111.260 -4.078 RESID 54 (S): HA 4.243 4.243 4.364 -0.121 RESID 54 (S): C 174.749 174.749 174.652 0.097 RESID 54 (S): CA 58.017 58.017 59.278 -1.261 RESID 54 (S): CB 62.948 62.948 63.274 -0.326 RESID 54 (S): H 7.580 7.580 8.070 -0.490 RESID 55 (S): N 117.153 117.153 115.971 1.182 RESID 55 (S): HA 4.475 4.475 4.445 0.030 RESID 55 (S): C 174.748 174.748 174.632 0.116 RESID 55 (S): CA 57.377 57.377 58.198 -0.821 RESID 55 (S): CB 63.926 63.926 64.198 -0.272 RESID 55 (S): H 7.638 7.638 7.521 0.117 RESID 56 (E): N 124.695 124.695 125.132 -0.437 RESID 56 (E): HA 4.158 4.158 4.257 -0.099 RESID 56 (E): C 177.700 177.700 176.765 0.935 RESID 56 (E): CA 57.709 57.709 57.380 0.329 RESID 56 (E): CB 29.609 29.609 29.964 -0.355 RESID 56 (E): H 8.849 8.849 8.773 0.076 RESID 57 (K): N 119.271 119.271 118.435 0.836 RESID 57 (K): HA 4.279 4.279 4.550 -0.271 RESID 57 (K): C 175.724 175.724 175.938 -0.214 RESID 57 (K): CA 55.936 55.936 54.488 1.448 RESID 57 (K): CB 33.696 33.696 33.588 0.108 RESID 57 (K): H 8.131 8.131 7.519 0.612 RESID 58 (M): N 123.812 123.812 117.084 6.728 RESID 58 (M): HA 4.300 4.300 4.939 -0.639 RESID 58 (M): C 173.986 173.986 175.066 -1.080 RESID 58 (M): CA 55.182 55.182 54.374 0.808 RESID 58 (M): CB 35.153 35.153 34.654 0.499 RESID 58 (M): H 8.852 8.852 8.595 0.257 RESID 59 (M): N 120.577 120.577 123.231 -2.654 RESID 59 (M): HA 5.867 5.867 4.950 0.917 RESID 59 (M): C 174.295 174.295 173.159 1.136 RESID 59 (M): CA 54.993 54.993 55.660 -0.667 RESID 59 (M): CB 39.392 39.392 37.204 2.188 RESID 59 (M): H 8.398 8.398 8.677 -0.279 RESID 60 (L): N 118.074 118.074 123.925 -5.851 RESID 60 (L): HA 5.605 5.605 5.342 0.263 RESID 60 (L): C 175.431 175.431 175.234 0.197 RESID 60 (L): CA 53.228 53.228 53.664 -0.436 RESID 60 (L): CB 47.564 47.564 46.367 1.197 RESID 60 (L): H 9.111 9.111 9.263 -0.152 RESID 61 (R): N 121.153 121.153 123.123 -1.970 RESID 61 (R): HA 5.424 5.424 4.950 0.474 RESID 61 (R): C 173.401 173.401 174.239 -0.838 RESID 61 (R): CA 54.871 54.871 55.679 -0.808 RESID 61 (R): CB 35.008 35.008 33.503 1.505 RESID 61 (R): H 9.304 9.304 9.155 0.149 RESID 62 (L): N 126.808 126.808 129.731 -2.923 RESID 62 (L): HA 5.084 5.084 4.854 0.230 RESID 62 (L): C 175.411 175.411 175.786 -0.375 RESID 62 (L): CA 54.627 54.627 54.351 0.276 RESID 62 (L): CB 43.161 43.161 43.610 -0.449 RESID 62 (L): H 9.276 9.276 9.414 -0.138 RESID 63 (I): N 123.262 123.262 124.450 -1.188 RESID 63 (I): HA 4.629 4.629 4.267 0.362 RESID 63 (I): C 176.350 176.350 175.928 0.422 RESID 63 (I): CA 59.694 59.694 58.932 0.762 RESID 63 (I): CB 38.320 38.320 37.025 1.296 RESID 63 (I): H 8.953 8.953 9.270 -0.317 RESID 64 (G): N 115.430 115.430 113.985 1.445 RESID 64 (G): C 172.416 172.416 173.384 -0.968 RESID 64 (G): CA 45.534 45.534 44.053 1.480 RESID 64 (G): H 9.350 9.350 8.545 0.805 RESID 65 (K): N 119.208 119.208 121.517 -2.309 RESID 65 (K): HA 4.295 4.295 4.238 0.057 RESID 65 (K): C 177.456 177.456 176.821 0.635 RESID 65 (K): CA 56.530 56.530 55.927 0.603 RESID 65 (K): CB 34.380 34.380 33.002 1.378 RESID 65 (K): H 8.333 8.333 8.613 -0.280 RESID 66 (V): N 122.256 122.256 122.822 -0.566 RESID 66 (V): HA 4.058 4.058 4.097 -0.039 RESID 66 (V): C 175.216 175.216 175.562 -0.346 RESID 66 (V): CA 62.123 62.123 61.309 0.814 RESID 66 (V): CB 33.178 33.178 33.197 -0.018 RESID 66 (V): H 8.641 8.641 8.381 0.260 RESID 67 (D): N 125.523 125.523 125.529 -0.006 RESID 67 (D): HA 4.702 4.702 4.637 0.065 RESID 67 (D): C 176.603 176.603 175.934 0.669 RESID 67 (D): CA 53.140 53.140 53.500 -0.360 RESID 67 (D): CB 40.986 40.986 39.429 1.556 RESID 67 (D): H 8.449 8.449 8.780 -0.331 RESID 68 (E): N 124.359 124.359 123.080 1.279 RESID 68 (E): HA 4.090 4.090 4.162 -0.072 RESID 68 (E): C 177.363 177.363 177.514 -0.151 RESID 68 (E): CA 57.723 57.723 58.239 -0.516 RESID 68 (E): CB 29.524 29.524 29.308 0.216 RESID 68 (E): H 8.744 8.744 7.850 0.894 RESID 69 (S): N 115.431 115.431 113.798 1.633 RESID 69 (S): HA 4.323 4.323 4.255 0.068 RESID 69 (S): C 175.174 175.174 174.109 1.065 RESID 69 (S): CA 60.092 60.092 60.178 -0.086 RESID 69 (S): CB 63.269 63.269 63.039 0.230 RESID 69 (S): H 8.489 8.489 8.367 0.122 RESID 70 (K): N 121.620 121.620 118.691 2.929 RESID 70 (K): HA 4.402 4.402 4.528 -0.126 RESID 70 (K): C 176.113 176.113 175.367 0.746 RESID 70 (K): CA 55.327 55.327 54.782 0.544 RESID 70 (K): CB 32.469 32.469 31.777 0.692 RESID 70 (K): H 7.674 7.674 7.759 -0.085 RESID 71 (K): N 120.790 120.790 122.517 -1.727 RESID 71 (K): HA 4.401 4.401 4.059 0.342 RESID 71 (K): C 176.082 176.082 176.843 -0.761 RESID 71 (K): CA 56.618 56.618 57.209 -0.591 RESID 71 (K): CB 33.219 33.219 33.060 0.159 RESID 71 (K): H 7.706 7.706 7.979 -0.273 RESID 72 (R): N 121.972 121.972 121.305 0.667 RESID 72 (R): HA 4.585 4.585 4.352 0.233 RESID 72 (R): C 175.131 175.131 175.692 -0.561 RESID 72 (R): CA 54.971 54.971 56.132 -1.161 RESID 72 (R): CB 32.338 32.338 31.330 1.008 RESID 72 (R): H 8.414 8.414 8.174 0.240 RESID 73 (K): N 121.176 121.176 119.339 1.837 RESID 73 (K): HA 4.915 4.915 4.604 0.311 RESID 73 (K): C 176.935 176.935 175.258 1.677 RESID 73 (K): CA 55.273 55.273 55.054 0.219 RESID 73 (K): CB 34.561 34.561 34.268 0.293 RESID 73 (K): H 8.386 8.386 8.395 -0.009 RESID 74 (D): N 122.023 122.023 119.439 2.584 RESID 74 (D): HA 4.642 4.642 4.670 -0.028 RESID 74 (D): C 177.387 177.387 177.654 -0.267 RESID 74 (D): CA 52.817 52.817 53.037 -0.220 RESID 74 (D): CB 40.969 40.969 42.283 -1.315 RESID 74 (D): H 8.575 8.575 8.455 0.120 RESID 75 (N): N 116.185 116.185 118.510 -2.325 RESID 75 (N): HA 4.527 4.527 4.514 0.013 RESID 75 (N): C 175.911 175.911 175.617 0.294 RESID 75 (N): CA 54.797 54.797 55.315 -0.518 RESID 75 (N): CB 38.208 38.208 38.024 0.184 RESID 75 (N): H 8.419 8.419 8.618 -0.199 RESID 76 (E): N 118.907 118.907 116.365 2.542 RESID 76 (E): HA 4.378 4.378 4.400 -0.022 RESID 76 (E): C 176.475 176.475 176.795 -0.320 RESID 76 (E): CA 56.177 56.177 55.959 0.218 RESID 76 (E): CB 30.076 30.076 29.464 0.612 RESID 76 (E): H 8.154 8.154 8.106 0.048 RESID 77 (G): N 108.004 108.004 109.709 -1.705 RESID 77 (G): C 174.155 174.155 173.936 0.219 RESID 77 (G): CA 45.230 45.230 45.745 -0.515 RESID 77 (G): H 8.094 8.094 7.862 0.232 RESID 78 (N): N 119.879 119.879 117.673 2.206 RESID 78 (N): HA 4.723 4.723 4.552 0.171 RESID 78 (N): C 174.939 174.939 175.074 -0.135 RESID 78 (N): CA 52.930 52.930 53.555 -0.625 RESID 78 (N): CB 39.047 39.047 39.234 -0.188 RESID 78 (N): H 8.560 8.560 8.376 0.184 RESID 79 (E): N 121.609 121.609 117.151 4.458 RESID 79 (E): HA 4.475 4.475 4.878 -0.403 RESID 79 (E): C 176.208 176.208 174.311 1.897 RESID 79 (E): CA 56.618 56.618 55.637 0.981 RESID 79 (E): CB 30.573 30.573 32.207 -1.634 RESID 79 (E): H 8.679 8.679 8.228 0.451 RESID 80 (V): N 123.870 123.870 120.721 3.149 RESID 80 (V): HA 4.252 4.252 4.453 -0.201 RESID 80 (V): C 175.435 175.435 173.742 1.693 RESID 80 (V): CA 61.361 61.361 60.687 0.674 RESID 80 (V): CB 33.633 33.633 35.917 -2.284 RESID 80 (V): H 8.580 8.580 9.074 -0.494 RESID 81 (V): N 126.420 126.420 124.637 1.783 RESID 81 (V): HA 4.418 4.418 4.498 -0.080 RESID 81 (V): CA 59.626 59.626 57.809 1.817 RESID 81 (V): CB 33.062 33.062 33.397 -0.335 RESID 81 (V): H 8.402 8.402 8.398 0.004 RESID 82 (P): HA 4.417 4.417 4.518 -0.101 RESID 82 (P): C 175.972 175.972 176.093 -0.121 RESID 82 (P): CA 62.565 62.565 62.542 0.023 RESID 82 (P): CB 32.251 32.251 32.144 0.107 RESID 83 (K): N 121.636 121.636 123.123 -1.487 RESID 83 (K): HA 4.536 4.536 4.171 0.365 RESID 83 (K): CA 53.798 53.798 55.733 -1.935 RESID 83 (K): CB 32.409 32.409 31.715 0.694 RESID 83 (K): H 8.294 8.294 8.303 -0.009 RESID 84 (P): HA 4.284 4.284 4.262 0.022 RESID 84 (P): C 176.764 176.764 176.233 0.531 RESID 84 (P): CA 62.493 62.493 63.149 -0.656 RESID 84 (P): CB 32.655 32.655 31.981 0.674 RESID 85 (Q): N 121.416 121.416 121.478 -0.062 RESID 85 (Q): HA 4.132 4.132 4.095 0.037 RESID 85 (Q): C 174.852 174.852 175.506 -0.654 RESID 85 (Q): CA 56.060 56.060 56.323 -0.263 RESID 85 (Q): CB 29.855 29.855 27.785 2.070 RESID 85 (Q): H 8.452 8.452 8.481 -0.029 RESID 86 (R): N 120.936 120.936 122.481 -1.545 RESID 86 (R): HA 5.172 5.172 4.681 0.491 RESID 86 (R): C 174.992 174.992 174.845 0.147 RESID 86 (R): CA 54.402 54.402 53.963 0.439 RESID 86 (R): CB 33.429 33.429 33.885 -0.455 RESID 86 (R): H 8.250 8.250 8.136 0.114 RESID 87 (H): N 120.565 120.565 120.594 -0.029 RESID 87 (H): HA 4.709 4.709 4.828 -0.119 RESID 87 (H): C 173.682 173.682 173.470 0.212 RESID 87 (H): CA 54.309 54.309 54.608 -0.299 RESID 87 (H): CB 33.219 33.219 31.178 2.041 RESID 87 (H): H 8.640 8.640 8.938 -0.298 RESID 88 (M): N 126.604 126.604 124.381 2.223 RESID 88 (M): HA 5.314 5.314 4.836 0.478 RESID 88 (M): C 173.456 173.456 173.730 -0.274 RESID 88 (M): CA 54.846 54.846 54.742 0.104 RESID 88 (M): CB 35.530 35.530 34.297 1.233 RESID 88 (M): H 8.732 8.732 8.744 -0.012 RESID 89 (F): N 122.330 122.330 125.337 -3.007 RESID 89 (F): HA 5.204 5.204 5.113 0.091 RESID 89 (F): C 174.358 174.358 174.877 -0.519 RESID 89 (F): CA 56.393 56.393 56.172 0.221 RESID 89 (F): CB 44.121 44.121 41.461 2.660 RESID 89 (F): H 9.010 9.010 8.806 0.204 RESID 90 (S): N 116.015 116.015 118.717 -2.702 RESID 90 (S): HA 5.688 5.688 4.734 0.954 RESID 90 (S): C 173.008 173.008 173.357 -0.349 RESID 90 (S): CA 56.662 56.662 58.650 -1.988 RESID 90 (S): CB 64.633 64.633 64.190 0.443 RESID 90 (S): H 8.668 8.668 9.047 -0.379 RESID 91 (F): N 120.694 120.694 122.544 -1.850 RESID 91 (F): HA 4.891 4.891 4.854 0.037 RESID 91 (F): C 174.404 174.404 175.986 -1.582 RESID 91 (F): CA 57.407 57.407 57.467 -0.060 RESID 91 (F): CB 43.362 43.362 42.424 0.938 RESID 91 (F): H 9.034 9.034 8.450 0.584 RESID 92 (N): N 115.828 115.828 115.839 -0.011 RESID 92 (N): HA 5.091 5.091 4.868 0.223 RESID 92 (N): C 174.806 174.806 174.013 0.793 RESID 92 (N): CA 52.209 52.209 53.473 -1.264 RESID 92 (N): CB 39.968 39.968 40.540 -0.572 RESID 92 (N): H 9.124 9.124 9.135 -0.011 RESID 93 (N): N 118.291 118.291 117.669 0.622 RESID 93 (N): HA 4.896 4.896 4.879 0.017 RESID 93 (N): C 174.500 174.500 174.893 -0.393 RESID 93 (N): CA 52.983 52.983 52.266 0.717 RESID 93 (N): CB 41.935 41.935 40.386 1.549 RESID 93 (N): H 7.272 7.272 7.725 -0.453 RESID 94 (R): N 128.964 128.964 126.779 2.185 RESID 94 (R): HA 3.862 3.862 4.128 -0.266 RESID 94 (R): C 176.714 176.714 177.688 -0.974 RESID 94 (R): CA 59.161 59.161 58.321 0.840 RESID 94 (R): CB 30.096 30.096 29.994 0.102 RESID 94 (R): H 9.319 9.319 8.970 0.349 RESID 95 (T): N 115.620 115.620 116.902 -1.282 RESID 95 (T): HA 4.022 4.022 4.073 -0.051 RESID 95 (T): C 176.610 176.610 176.021 0.589 RESID 95 (T): CA 66.333 66.333 66.633 -0.300 RESID 95 (T): CB 68.284 68.284 68.683 -0.400 RESID 95 (T): H 7.997 7.997 8.559 -0.562 RESID 96 (V): N 121.797 121.797 121.993 -0.196 RESID 96 (V): HA 3.769 3.769 3.509 0.260 RESID 96 (V): C 177.458 177.458 178.349 -0.891 RESID 96 (V): CA 66.023 66.023 66.520 -0.497 RESID 96 (V): CB 32.228 32.228 31.111 1.117 RESID 96 (V): H 7.590 7.590 8.014 -0.424 RESID 97 (M): N 117.351 117.351 116.318 1.033 RESID 97 (M): HA 2.326 2.326 3.534 -1.208 RESID 97 (M): C 177.129 177.129 177.491 -0.362 RESID 97 (M): CA 59.601 59.601 59.033 0.568 RESID 97 (M): CB 32.599 32.599 31.648 0.950 RESID 97 (M): H 7.324 7.324 7.907 -0.583 RESID 98 (D): N 118.005 118.005 120.575 -2.570 RESID 98 (D): HA 4.307 4.307 4.315 -0.008 RESID 98 (D): C 178.760 178.760 178.394 0.366 RESID 98 (D): CA 57.695 57.695 57.771 -0.076 RESID 98 (D): CB 39.793 39.793 41.037 -1.244 RESID 98 (D): H 8.703 8.703 7.822 0.881 RESID 99 (N): N 120.289 120.289 118.484 1.805 RESID 99 (N): HA 4.475 4.475 4.580 -0.105 RESID 99 (N): C 178.049 178.049 177.878 0.171 RESID 99 (N): CA 56.120 56.120 55.821 0.299 RESID 99 (N): CB 38.484 38.484 38.419 0.065 RESID 99 (N): H 8.102 8.102 8.033 0.069 RESID 100 (I): N 121.008 121.008 121.802 -0.794 RESID 100 (I): HA 3.632 3.632 4.187 -0.555 RESID 100 (I): C 177.363 177.363 178.218 -0.855 RESID 100 (I): CA 62.735 62.735 64.379 -1.644 RESID 100 (I): CB 35.716 35.716 37.380 -1.664 RESID 100 (I): H 8.029 8.029 8.539 -0.510 RESID 101 (K): N 120.688 120.688 119.659 1.029 RESID 101 (K): HA 3.660 3.660 4.010 -0.350 RESID 101 (K): C 177.135 177.135 178.905 -1.770 RESID 101 (K): CA 60.407 60.407 59.623 0.784 RESID 101 (K): CB 32.896 32.896 31.993 0.903 RESID 101 (K): H 8.905 8.905 8.490 0.415 RESID 102 (M): N 116.315 116.315 116.852 -0.537 RESID 102 (M): HA 4.217 4.217 4.458 -0.241 RESID 102 (M): C 178.914 178.914 178.027 0.887 RESID 102 (M): CA 58.524 58.524 57.770 0.753 RESID 102 (M): CB 32.514 32.514 31.764 0.750 RESID 102 (M): H 8.051 8.051 7.683 0.368 RESID 103 (T): N 118.115 118.115 118.481 -0.366 RESID 103 (T): HA 4.072 4.072 3.856 0.216 RESID 103 (T): C 176.381 176.381 176.371 0.010 RESID 103 (T): CA 66.307 66.307 66.860 -0.553 RESID 103 (T): CB 67.872 67.872 68.697 -0.825 RESID 103 (T): H 7.707 7.707 7.403 0.304 RESID 104 (L): N 119.344 119.344 121.585 -2.241 RESID 104 (L): HA 3.867 3.867 3.878 -0.011 RESID 104 (L): C 178.001 178.001 178.745 -0.744 RESID 104 (L): CA 58.007 58.007 58.662 -0.655 RESID 104 (L): CB 42.747 42.747 41.569 1.178 RESID 104 (L): H 8.535 8.535 8.003 0.532 RESID 105 (Q): N 118.941 118.941 116.999 1.942 RESID 105 (Q): HA 3.921 3.921 3.912 0.009 RESID 105 (Q): C 178.769 178.769 178.886 -0.117 RESID 105 (Q): CA 59.332 59.332 59.105 0.227 RESID 105 (Q): CB 28.215 28.215 28.138 0.077 RESID 105 (Q): H 8.671 8.671 8.551 0.120 RESID 106 (Q): N 118.101 118.101 118.574 -0.473 RESID 106 (Q): HA 4.001 4.001 4.136 -0.135 RESID 106 (Q): C 178.531 178.531 178.674 -0.143 RESID 106 (Q): CA 58.720 58.720 58.470 0.250 RESID 106 (Q): CB 28.497 28.497 28.630 -0.133 RESID 106 (Q): H 7.584 7.584 7.780 -0.196 RESID 107 (I): N 120.124 120.124 120.372 -0.248 RESID 107 (I): HA 3.468 3.468 3.809 -0.341 RESID 107 (I): C 177.495 177.495 178.240 -0.745 RESID 107 (I): CA 65.381 65.381 65.146 0.235 RESID 107 (I): CB 39.171 39.171 38.099 1.073 RESID 107 (I): H 7.810 7.810 7.914 -0.104 RESID 108 (I): N 117.537 117.537 121.138 -3.601 RESID 108 (I): HA 3.779 3.779 3.767 0.012 RESID 108 (I): C 179.098 179.098 178.504 0.594 RESID 108 (I): CA 65.498 65.498 65.603 -0.105 RESID 108 (I): CB 38.179 38.179 37.456 0.723 RESID 108 (I): H 8.760 8.760 8.360 0.400 RESID 109 (S): N 114.087 114.087 115.255 -1.168 RESID 109 (S): HA 4.195 4.195 4.052 0.143 RESID 109 (S): C 176.243 176.243 176.279 -0.036 RESID 109 (S): CA 61.703 61.703 61.565 0.138 RESID 109 (S): CB 62.813 62.813 62.919 -0.106 RESID 109 (S): H 7.846 7.846 8.317 -0.471 RESID 110 (R): N 121.134 121.134 122.365 -1.231 RESID 110 (R): HA 4.134 4.134 4.035 0.099 RESID 110 (R): C 178.622 178.622 177.876 0.746 RESID 110 (R): CA 58.494 58.494 58.906 -0.412 RESID 110 (R): CB 29.869 29.869 30.002 -0.133 RESID 110 (R): H 7.529 7.529 7.515 0.014 RESID 111 (Y): N 117.237 117.237 116.220 1.017 RESID 111 (Y): HA 4.750 4.750 4.427 0.323 RESID 111 (Y): C 177.148 177.148 177.265 -0.117 RESID 111 (Y): CA 57.885 57.885 60.498 -2.613 RESID 111 (Y): CB 37.510 37.510 38.737 -1.227 RESID 111 (Y): H 7.495 7.495 7.809 -0.314 RESID 112 (K): N 120.835 120.835 118.074 2.761 RESID 112 (K): HA 4.324 4.324 4.262 0.062 RESID 112 (K): C 177.413 177.413 178.273 -0.860 RESID 112 (K): CA 57.658 57.658 58.745 -1.087 RESID 112 (K): CB 32.803 32.803 32.498 0.305 RESID 112 (K): H 7.779 7.779 8.059 -0.280 RESID 113 (D): N 120.460 120.460 121.010 -0.550 RESID 113 (D): HA 4.628 4.628 4.469 0.159 RESID 113 (D): C 176.557 176.557 176.243 0.314 RESID 113 (D): CA 54.538 54.538 56.268 -1.730 RESID 113 (D): CB 41.120 41.120 40.976 0.144 RESID 113 (D): H 8.220 8.220 8.071 0.149 RESID 114 (A): N 123.641 123.641 119.286 4.355 RESID 114 (A): HA 4.340 4.340 4.571 -0.231 RESID 114 (A): C 177.969 177.969 176.069 1.900 RESID 114 (A): CA 52.968 52.968 51.494 1.474 RESID 114 (A): CB 19.190 19.190 19.468 -0.279 RESID 114 (A): H 8.021 8.021 7.744 0.277 N HA C CA CB H RESID 3 (H): ----- 0.031 -0.240 -0.989 1.360 ----- RESID 4 (S): 1.749 0.307 0.724 -0.439 -0.557 0.255 RESID 5 (G): 0.636 ----- -1.418 -0.278 ----- -0.391 RESID 6 (A): 1.336 0.336 0.520 0.198 -0.231 0.027 RESID 7 (A): -6.318 -0.275 0.344 1.965 1.864 0.841 RESID 8 (I): 4.731 -0.044 0.772 -0.680 -0.038 0.267 RESID 9 (F): 0.080 -0.305 -0.557 0.825 -0.325 -0.430 RESID 10 (E): -1.917 -0.482 -0.038 0.124 -0.333 0.113 RESID 11 (K): -5.050 -0.498 0.084 1.136 -1.073 -0.425 RESID 12 (V): 2.174 0.066 0.376 1.617 0.920 0.687 RESID 13 (S): -1.820 -0.006 0.819 1.076 0.153 -0.030 RESID 14 (G): -2.356 ----- 0.035 1.901 ----- -0.606 RESID 15 (I): 3.941 0.379 1.054 0.485 -0.149 0.508 RESID 16 (I): 4.016 0.303 -0.739 0.281 -0.272 0.638 RESID 17 (A): -3.378 -0.009 -0.374 1.025 0.807 0.334 RESID 18 (I): -3.629 0.282 -1.194 -0.467 0.944 0.402 RESID 19 (N): 1.162 -0.047 0.582 -0.438 -2.220 0.242 RESID 20 (E): -3.716 0.091 1.344 -0.503 0.979 0.101 RESID 21 (D): -1.006 -0.045 -0.182 1.684 -1.401 0.243 RESID 22 (V): -6.389 0.063 -2.045 -1.388 0.826 -0.667 RESID 23 (S): -2.441 0.161 ----- -3.503 1.360 -0.391 RESID 24 (P): ----- 0.362 -1.664 -0.640 2.968 ----- RESID 25 (A): -6.773 0.484 -1.177 -0.888 1.019 -0.222 RESID 26 (E): -7.141 -0.526 -0.883 -0.168 0.671 -0.363 RESID 27 (L): -2.133 0.058 -0.519 0.531 0.724 -0.161 RESID 28 (T): -0.866 0.468 -0.653 -1.143 1.745 0.556 RESID 29 (W): -2.598 0.449 -0.705 -0.566 1.515 -0.050 RESID 30 (R): -4.696 -0.257 -0.730 -0.068 1.068 -1.205 RESID 31 (S): -4.896 0.697 0.665 -0.386 0.732 -0.681 RESID 32 (T): 1.647 -0.035 0.028 -0.024 -0.042 0.201 RESID 33 (D): -1.119 0.094 0.075 0.184 -0.334 -0.015 RESID 34 (G): 2.103 ----- -1.014 -0.278 ----- 0.223 RESID 35 (D): -3.343 -0.133 -0.986 -0.726 -0.734 0.073 RESID 36 (K): 0.794 0.085 -0.179 -0.137 0.267 -0.457 RESID 37 (V): -0.850 0.090 0.063 -1.518 1.426 -0.108 RESID 38 (H): -3.078 0.067 -0.694 1.561 1.534 -0.007 RESID 39 (T): 1.015 0.071 -0.392 -0.516 0.946 -0.006 RESID 40 (V): -0.064 -0.216 0.197 -0.117 0.395 0.251 RESID 41 (V): 0.907 -0.314 2.185 1.884 0.413 0.082 RESID 42 (L): -0.430 -0.029 -2.267 0.357 0.330 0.010 RESID 43 (S): -2.111 0.067 -0.148 -0.853 -1.372 -1.162 RESID 44 (T): -1.876 0.297 -1.177 -1.204 1.123 0.092 RESID 45 (I): -1.908 -0.073 -1.758 -2.299 -0.240 -0.275 RESID 46 (D): -1.937 0.296 -0.281 -1.971 2.385 0.703 RESID 47 (K): -4.368 0.029 -1.306 -0.200 1.125 -0.118 RESID 48 (L): -1.987 -0.073 -1.350 -0.256 0.255 0.346 RESID 49 (Q): -1.290 0.574 0.373 -0.698 0.805 0.307 RESID 50 (A): -1.076 0.232 0.675 -0.884 2.189 0.809 RESID 51 (T): -4.308 0.207 ----- -2.074 -0.661 -0.263 RESID 52 (P): ----- 0.100 0.738 -0.263 0.468 ----- RESID 53 (A): 3.305 -0.064 -1.583 0.254 -0.599 0.524 RESID 54 (S): -4.078 -0.121 0.097 -1.261 -0.326 -0.490 RESID 55 (S): 1.182 0.030 0.116 -0.821 -0.272 0.117 RESID 56 (E): -0.437 -0.099 0.935 0.329 -0.355 0.076 RESID 57 (K): 0.836 -0.271 -0.214 1.448 0.108 0.612 RESID 58 (M): 6.728 -0.639 -1.080 0.808 0.499 0.257 RESID 59 (M): -2.654 0.917 1.136 -0.667 2.188 -0.279 RESID 60 (L): -5.851 0.263 0.197 -0.436 1.197 -0.152 RESID 61 (R): -1.970 0.474 -0.838 -0.808 1.505 0.149 RESID 62 (L): -2.923 0.230 -0.375 0.276 -0.449 -0.138 RESID 63 (I): -1.188 0.362 0.422 0.762 1.296 -0.317 RESID 64 (G): 1.445 ----- -0.968 1.480 ----- 0.805 RESID 65 (K): -2.309 0.057 0.635 0.603 1.378 -0.280 RESID 66 (V): -0.566 -0.039 -0.346 0.814 -0.018 0.260 RESID 67 (D): -0.006 0.065 0.669 -0.360 1.556 -0.331 RESID 68 (E): 1.279 -0.072 -0.151 -0.516 0.216 0.894 RESID 69 (S): 1.633 0.068 1.065 -0.086 0.230 0.122 RESID 70 (K): 2.929 -0.126 0.746 0.544 0.692 -0.085 RESID 71 (K): -1.727 0.342 -0.761 -0.591 0.159 -0.273 RESID 72 (R): 0.667 0.233 -0.561 -1.161 1.008 0.240 RESID 73 (K): 1.837 0.311 1.677 0.219 0.293 -0.009 RESID 74 (D): 2.584 -0.028 -0.267 -0.220 -1.315 0.120 RESID 75 (N): -2.325 0.013 0.294 -0.518 0.184 -0.199 RESID 76 (E): 2.542 -0.022 -0.320 0.218 0.612 0.048 RESID 77 (G): -1.705 ----- 0.219 -0.515 ----- 0.232 RESID 78 (N): 2.206 0.171 -0.135 -0.625 -0.188 0.184 RESID 79 (E): 4.458 -0.403 1.897 0.981 -1.634 0.451 RESID 80 (V): 3.149 -0.201 1.693 0.674 -2.284 -0.494 RESID 81 (V): 1.783 -0.080 ----- 1.817 -0.335 0.004 RESID 82 (P): ----- -0.101 -0.121 0.023 0.107 ----- RESID 83 (K): -1.487 0.365 ----- -1.935 0.694 -0.009 RESID 84 (P): ----- 0.022 0.531 -0.656 0.674 ----- RESID 85 (Q): -0.062 0.037 -0.654 -0.263 2.070 -0.029 RESID 86 (R): -1.545 0.491 0.147 0.439 -0.455 0.114 RESID 87 (H): -0.029 -0.119 0.212 -0.299 2.041 -0.298 RESID 88 (M): 2.223 0.478 -0.274 0.104 1.233 -0.012 RESID 89 (F): -3.007 0.091 -0.519 0.221 2.660 0.204 RESID 90 (S): -2.702 0.954 -0.349 -1.988 0.443 -0.379 RESID 91 (F): -1.850 0.037 -1.582 -0.060 0.938 0.584 RESID 92 (N): -0.011 0.223 0.793 -1.264 -0.572 -0.011 RESID 93 (N): 0.622 0.017 -0.393 0.717 1.549 -0.453 RESID 94 (R): 2.185 -0.266 -0.974 0.840 0.102 0.349 RESID 95 (T): -1.282 -0.051 0.589 -0.300 -0.400 -0.562 RESID 96 (V): -0.196 0.260 -0.891 -0.497 1.117 -0.424 RESID 97 (M): 1.033 -1.208 -0.362 0.568 0.950 -0.583 RESID 98 (D): -2.570 -0.008 0.366 -0.076 -1.244 0.881 RESID 99 (N): 1.805 -0.105 0.171 0.299 0.065 0.069 RESID 100 (I): -0.794 -0.555 -0.855 -1.644 -1.664 -0.510 RESID 101 (K): 1.029 -0.350 -1.770 0.784 0.903 0.415 RESID 102 (M): -0.537 -0.241 0.887 0.753 0.750 0.368 RESID 103 (T): -0.366 0.216 0.010 -0.553 -0.825 0.304 RESID 104 (L): -2.241 -0.011 -0.744 -0.655 1.178 0.532 RESID 105 (Q): 1.942 0.009 -0.117 0.227 0.077 0.120 RESID 106 (Q): -0.473 -0.135 -0.143 0.250 -0.133 -0.196 RESID 107 (I): -0.248 -0.341 -0.745 0.235 1.073 -0.104 RESID 108 (I): -3.601 0.012 0.594 -0.105 0.723 0.400 RESID 109 (S): -1.168 0.143 -0.036 0.138 -0.106 -0.471 RESID 110 (R): -1.231 0.099 0.746 -0.412 -0.133 0.014 RESID 111 (Y): 1.017 0.323 -0.117 -2.613 -1.227 -0.314 RESID 112 (K): 2.761 0.062 -0.860 -1.087 0.305 -0.280 RESID 113 (D): -0.550 0.159 0.314 -1.730 0.144 0.149 RESID 114 (A): 4.355 -0.231 1.900 1.474 -0.279 0.277 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 108 Average Difference: 0.625 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 118 Average Difference: -0.047 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 108 Average Difference: 0.121 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 113 Average Difference: 0.153 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 108 Average Difference: -0.381 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 108 Average Difference: -0.018 +/- 0.407 ppm