For BMRB entry 25630: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 112.775 1.205 RESID 2 (T): HA 4.807 4.807 4.773 0.034 RESID 2 (T): C 175.361 175.361 176.032 -0.671 RESID 2 (T): CA 58.659 58.659 60.685 -2.026 RESID 2 (T): CB 71.525 71.525 70.912 0.613 RESID 2 (T): H 8.298 8.298 8.195 0.103 RESID 3 (C): N 116.929 116.929 121.891 -4.962 RESID 3 (C): HA 4.720 4.720 4.103 0.617 RESID 3 (C): CA 54.110 54.110 62.700 -8.590 RESID 3 (C): CB 31.416 31.416 26.877 4.539 RESID 3 (C): H 9.330 9.330 8.922 0.408 RESID 4 (G): N 110.525 110.525 108.092 2.433 RESID 4 (G): CA 46.883 46.883 47.586 -0.702 RESID 4 (G): H 8.739 8.739 8.800 -0.061 RESID 5 (Q): N 121.402 121.402 121.038 0.364 RESID 5 (Q): HA 4.122 4.122 4.177 -0.055 RESID 5 (Q): C 178.604 178.604 178.753 -0.149 RESID 5 (Q): CA 58.066 58.066 57.764 0.302 RESID 5 (Q): CB 28.797 28.797 28.217 0.580 RESID 5 (Q): H 7.651 7.651 7.663 -0.012 RESID 6 (V): N 120.864 120.864 121.014 -0.150 RESID 6 (V): HA 3.622 3.622 3.534 0.088 RESID 6 (V): C 176.268 176.268 178.214 -1.946 RESID 6 (V): CA 65.939 65.939 67.175 -1.236 RESID 6 (V): CB 31.034 31.034 31.182 -0.148 RESID 6 (V): H 7.566 7.566 8.003 -0.437 RESID 7 (T): N 113.871 113.871 114.775 -0.904 RESID 7 (T): HA 3.697 3.697 3.983 -0.286 RESID 7 (T): CA 65.959 65.959 66.606 -0.647 RESID 7 (T): CB 68.108 68.108 67.994 0.114 RESID 7 (T): H 8.835 8.835 8.428 0.407 RESID 8 (G): N 108.517 108.517 108.600 -0.083 RESID 8 (G): C 175.828 175.828 175.165 0.663 RESID 8 (G): CA 46.675 46.675 46.211 0.464 RESID 8 (G): H 7.900 7.900 7.558 0.342 RESID 9 (A): N 123.446 123.446 122.848 0.598 RESID 9 (A): HA 4.160 4.160 4.156 0.004 RESID 9 (A): C 177.583 177.583 179.108 -1.525 RESID 9 (A): CA 54.053 54.053 54.197 -0.143 RESID 9 (A): CB 17.914 17.914 19.516 -1.602 RESID 9 (A): H 7.483 7.483 7.912 -0.429 RESID 10 (L): N 112.012 112.012 118.313 -6.301 RESID 10 (L): HA 4.156 4.156 4.421 -0.265 RESID 10 (L): C 177.573 177.573 177.757 -0.184 RESID 10 (L): CA 53.384 53.384 54.850 -1.466 RESID 10 (L): CB 42.102 42.102 40.442 1.660 RESID 10 (L): H 7.279 7.279 7.869 -0.590 RESID 11 (A): N 124.705 124.705 124.233 0.472 RESID 11 (A): HA 4.251 4.251 4.167 0.084 RESID 11 (A): C 176.754 176.754 176.769 -0.015 RESID 11 (A): CA 56.645 56.645 56.571 0.074 RESID 11 (A): CB 15.503 15.503 16.516 -1.013 RESID 11 (A): H 7.517 7.517 7.784 -0.267 RESID 12 (P): HA 4.663 4.663 4.503 0.160 RESID 12 (P): CA 64.423 64.423 64.241 0.182 RESID 12 (P): CB 31.214 31.214 30.914 0.300 RESID 13 (C): N 114.976 114.976 117.392 -2.416 RESID 13 (C): HA 4.618 4.618 4.516 0.102 RESID 13 (C): C 174.583 174.583 176.408 -1.825 RESID 13 (C): CA 53.992 53.992 60.961 -6.968 RESID 13 (C): CB 42.898 42.898 27.753 15.145 RESID 13 (C): H 8.801 8.801 7.596 1.205 RESID 14 (L): N 121.119 121.119 121.130 -0.011 RESID 14 (L): HA 3.817 3.817 3.899 -0.082 RESID 14 (L): C 177.057 177.057 178.999 -1.942 RESID 14 (L): CA 59.303 59.303 57.877 1.426 RESID 14 (L): CB 40.871 40.871 41.285 -0.414 RESID 14 (L): H 7.665 7.665 7.759 -0.094 RESID 15 (G): N 105.845 105.845 107.113 -1.268 RESID 15 (G): C 176.947 176.947 175.137 1.810 RESID 15 (G): CA 46.859 46.859 46.806 0.053 RESID 15 (G): H 8.322 8.322 8.071 0.251 RESID 16 (Y): N 125.900 125.900 122.628 3.272 RESID 16 (Y): HA 4.004 4.004 4.283 -0.279 RESID 16 (Y): C 177.192 177.192 177.818 -0.626 RESID 16 (Y): CA 61.361 61.361 60.026 1.335 RESID 16 (Y): CB 37.906 37.906 38.532 -0.626 RESID 16 (Y): H 8.650 8.650 7.569 1.081 RESID 17 (L): N 117.280 117.280 117.567 -0.287 RESID 17 (L): HA 3.792 3.792 3.960 -0.168 RESID 17 (L): C 175.010 175.010 178.169 -3.159 RESID 17 (L): CA 56.221 56.221 57.357 -1.136 RESID 17 (L): CB 41.476 41.476 41.552 -0.076 RESID 17 (L): H 8.419 8.419 8.097 0.322 RESID 18 (R): N 115.416 115.416 114.830 0.586 RESID 18 (R): HA 4.579 4.579 4.638 -0.059 RESID 18 (R): C 175.874 175.874 175.490 0.384 RESID 18 (R): CA 55.322 55.322 55.339 -0.017 RESID 18 (R): CB 30.375 30.375 30.872 -0.497 RESID 18 (R): H 7.212 7.212 7.397 -0.185 RESID 19 (T): N 117.095 117.095 118.112 -1.017 RESID 19 (T): HA 4.296 4.296 4.313 -0.017 RESID 19 (T): C 173.038 173.038 173.819 -0.781 RESID 19 (T): CA 62.270 62.270 61.941 0.329 RESID 19 (T): CB 69.436 69.436 68.448 0.988 RESID 19 (T): H 7.462 7.462 7.213 0.249 RESID 20 (A): N 128.239 128.239 130.051 -1.812 RESID 20 (A): HA 4.151 4.151 4.209 -0.058 RESID 20 (A): C 177.148 177.148 177.734 -0.586 RESID 20 (A): CA 52.378 52.378 53.154 -0.776 RESID 20 (A): CB 18.697 18.697 19.190 -0.493 RESID 20 (A): H 8.607 8.607 8.219 0.388 RESID 21 (G): N 106.473 106.473 110.889 -4.416 RESID 21 (G): C 173.046 173.046 173.319 -0.273 RESID 21 (G): CA 44.516 44.516 44.236 0.280 RESID 21 (G): H 8.207 8.207 8.101 0.106 RESID 22 (S): N 115.592 115.592 116.191 -0.599 RESID 22 (S): HA 4.684 4.684 4.719 -0.035 RESID 22 (S): CA 56.763 56.763 58.197 -1.434 RESID 22 (S): CB 62.875 62.875 63.525 -0.650 RESID 22 (S): H 8.177 8.177 8.271 -0.094 RESID 23 (V): N 120.568 120.568 119.797 0.771 RESID 23 (V): HA 4.817 4.817 4.592 0.225 RESID 23 (V): CA 58.256 58.256 59.091 -0.835 RESID 23 (V): CB 32.614 32.614 33.117 -0.504 RESID 23 (V): H 8.110 8.110 8.181 -0.071 RESID 24 (P): HA 4.400 4.400 4.580 -0.180 RESID 24 (P): CA 62.104 62.104 62.691 -0.587 RESID 24 (P): CB 31.625 31.625 32.175 -0.550 RESID 25 (V): N 122.444 122.444 121.550 0.894 RESID 25 (V): HA 3.666 3.666 3.248 0.418 RESID 25 (V): C 174.735 174.735 174.833 -0.098 RESID 25 (V): CA 58.474 58.474 61.357 -2.883 RESID 25 (V): CB 32.625 32.625 31.965 0.660 RESID 25 (V): H 8.187 8.187 8.295 -0.108 RESID 26 (P): HA 4.437 4.437 4.410 0.027 RESID 26 (P): CA 62.431 62.431 62.382 0.049 RESID 26 (P): CB 32.069 32.069 32.105 -0.036 RESID 27 (L): N 128.747 128.747 128.506 0.241 RESID 27 (L): HA 3.982 3.982 4.040 -0.058 RESID 27 (L): C 178.619 178.619 178.209 0.410 RESID 27 (L): CA 58.471 58.471 58.614 -0.143 RESID 27 (L): CB 41.085 41.085 41.357 -0.272 RESID 27 (L): H 8.871 8.871 8.534 0.337 RESID 28 (T): N 107.667 107.667 110.263 -2.596 RESID 28 (T): HA 3.962 3.962 4.067 -0.105 RESID 28 (T): C 177.771 177.771 176.337 1.434 RESID 28 (T): CA 64.160 64.160 65.171 -1.011 RESID 28 (T): CB 67.597 67.597 67.982 -0.385 RESID 28 (T): H 8.219 8.219 8.231 -0.012 RESID 29 (C): N 118.564 118.564 121.036 -2.472 RESID 29 (C): HA 4.471 4.471 4.326 0.145 RESID 29 (C): C 175.191 175.191 176.894 -1.703 RESID 29 (C): CA 58.136 58.136 60.614 -2.478 RESID 29 (C): CB 37.170 37.170 25.616 11.554 RESID 29 (C): H 7.177 7.177 7.934 -0.757 RESID 30 (C): N 117.371 117.371 121.026 -3.655 RESID 30 (C): HA 4.656 4.656 4.040 0.616 RESID 30 (C): C 177.101 177.101 177.339 -0.238 RESID 30 (C): CA 54.440 54.440 63.614 -9.174 RESID 30 (C): CB 31.989 31.989 25.707 6.282 RESID 30 (C): H 7.522 7.522 8.138 -0.616 RESID 31 (N): N 119.039 119.039 118.480 0.559 RESID 31 (N): HA 4.468 4.468 4.376 0.092 RESID 31 (N): C 178.119 178.119 177.665 0.454 RESID 31 (N): CA 55.778 55.778 57.316 -1.538 RESID 31 (N): CB 36.964 36.964 38.023 -1.059 RESID 31 (N): H 8.703 8.703 8.194 0.509 RESID 32 (G): N 111.440 111.440 107.998 3.442 RESID 32 (G): C 175.147 175.147 175.746 -0.599 RESID 32 (G): CA 47.058 47.058 46.577 0.481 RESID 32 (G): H 7.744 7.744 7.687 0.057 RESID 33 (V): N 122.106 122.106 122.815 -0.709 RESID 33 (V): HA 3.470 3.470 3.491 -0.021 RESID 33 (V): C 177.344 177.344 177.497 -0.153 RESID 33 (V): CA 66.135 66.135 66.161 -0.026 RESID 33 (V): CB 31.530 31.530 31.552 -0.021 RESID 33 (V): H 8.139 8.139 7.717 0.422 RESID 34 (R): N 119.957 119.957 120.261 -0.304 RESID 34 (R): HA 3.869 3.869 3.945 -0.076 RESID 34 (R): C 178.641 178.641 178.543 0.098 RESID 34 (R): CA 59.563 59.563 59.859 -0.296 RESID 34 (R): CB 29.978 29.978 29.898 0.080 RESID 34 (R): H 8.452 8.452 8.666 -0.214 RESID 35 (G): N 106.891 106.891 106.591 0.300 RESID 35 (G): C 176.413 176.413 176.386 0.027 RESID 35 (G): CA 46.653 46.653 46.765 -0.112 RESID 35 (G): H 8.062 8.062 7.774 0.288 RESID 36 (L): N 123.784 123.784 123.061 0.723 RESID 36 (L): HA 4.077 4.077 3.935 0.142 RESID 36 (L): C 177.848 177.848 178.288 -0.440 RESID 36 (L): CA 57.160 57.160 57.686 -0.526 RESID 36 (L): CB 41.162 41.162 41.796 -0.634 RESID 36 (L): H 8.119 8.119 7.694 0.425 RESID 37 (N): N 116.442 116.442 117.104 -0.662 RESID 37 (N): HA 4.507 4.507 4.300 0.207 RESID 37 (N): C 176.799 176.799 177.198 -0.399 RESID 37 (N): CA 55.501 55.501 56.462 -0.961 RESID 37 (N): CB 38.980 38.980 38.578 0.402 RESID 37 (N): H 7.847 7.847 7.947 -0.100 RESID 38 (N): N 115.049 115.049 117.988 -2.939 RESID 38 (N): HA 4.421 4.421 4.678 -0.257 RESID 38 (N): C 175.620 175.620 177.593 -1.973 RESID 38 (N): CA 54.393 54.393 54.756 -0.363 RESID 38 (N): CB 38.079 38.079 39.069 -0.990 RESID 38 (N): H 7.982 7.982 7.665 0.317 RESID 39 (A): N 119.826 119.826 122.486 -2.660 RESID 39 (A): HA 4.269 4.269 4.227 0.042 RESID 39 (A): C 176.587 176.587 178.326 -1.739 RESID 39 (A): CA 52.527 52.527 54.270 -1.743 RESID 39 (A): CB 18.507 18.507 18.564 -0.057 RESID 39 (A): H 7.624 7.624 8.131 -0.507 RESID 40 (A): N 120.950 120.950 119.287 1.663 RESID 40 (A): HA 4.642 4.642 4.444 0.198 RESID 40 (A): C 174.615 174.615 177.490 -2.875 RESID 40 (A): CA 50.169 50.169 50.602 -0.433 RESID 40 (A): CB 17.604 17.604 18.572 -0.968 RESID 40 (A): H 7.290 7.290 7.691 -0.401 RESID 41 (R): N 122.802 122.802 119.135 3.667 RESID 41 (R): HA 4.478 4.478 3.966 0.512 RESID 41 (R): C 176.177 176.177 175.842 0.335 RESID 41 (R): CA 56.365 56.365 58.358 -1.993 RESID 41 (R): CB 31.618 31.618 29.990 1.628 RESID 41 (R): H 9.046 9.046 7.470 1.576 RESID 42 (T): N 108.733 108.733 108.695 0.038 RESID 42 (T): HA 4.740 4.740 4.386 0.354 RESID 42 (T): C 174.689 174.689 175.990 -1.301 RESID 42 (T): CA 58.871 58.871 60.855 -1.984 RESID 42 (T): CB 72.072 72.072 70.544 1.528 RESID 42 (T): H 7.739 7.739 7.679 0.060 RESID 43 (T): N 119.812 119.812 121.623 -1.811 RESID 43 (T): HA 3.847 3.847 4.146 -0.299 RESID 43 (T): C 175.620 175.620 176.501 -0.881 RESID 43 (T): CA 67.260 67.260 66.777 0.483 RESID 43 (T): CB 68.592 68.592 68.530 0.062 RESID 43 (T): H 8.836 8.836 8.709 0.127 RESID 44 (I): N 118.906 118.906 121.753 -2.847 RESID 44 (I): HA 3.757 3.757 3.712 0.045 RESID 44 (I): C 178.108 178.108 177.853 0.255 RESID 44 (I): CA 63.926 63.926 63.580 0.346 RESID 44 (I): CB 37.142 37.142 37.238 -0.096 RESID 44 (I): H 8.101 8.101 8.020 0.081 RESID 45 (D): N 122.298 122.298 119.768 2.530 RESID 45 (D): HA 4.425 4.425 4.389 0.036 RESID 45 (D): C 177.785 177.785 179.275 -1.490 RESID 45 (D): CA 57.295 57.295 57.294 0.000 RESID 45 (D): CB 40.548 40.548 40.071 0.477 RESID 45 (D): H 7.680 7.680 8.192 -0.512 RESID 46 (R): N 120.337 120.337 119.224 1.113 RESID 46 (R): HA 3.876 3.876 4.014 -0.138 RESID 46 (R): C 177.807 177.807 178.714 -0.907 RESID 46 (R): CA 60.277 60.277 59.556 0.721 RESID 46 (R): CB 30.939 30.939 30.334 0.605 RESID 46 (R): H 8.515 8.515 7.998 0.517 RESID 47 (R): N 119.948 119.948 118.129 1.819 RESID 47 (R): HA 3.665 3.665 4.130 -0.465 RESID 47 (R): C 178.290 178.290 178.661 -0.371 RESID 47 (R): CA 60.686 60.686 59.369 1.317 RESID 47 (R): CB 29.376 29.376 29.504 -0.128 RESID 47 (R): H 8.514 8.514 8.228 0.286 RESID 48 (T): N 117.694 117.694 117.240 0.454 RESID 48 (T): HA 3.942 3.942 3.955 -0.013 RESID 48 (T): C 175.681 175.681 176.269 -0.588 RESID 48 (T): CA 66.372 66.372 67.702 -1.330 RESID 48 (T): CB 68.274 68.274 68.742 -0.468 RESID 48 (T): H 8.269 8.269 8.389 -0.120 RESID 49 (A): N 124.040 124.040 122.639 1.401 RESID 49 (A): HA 3.654 3.654 4.068 -0.414 RESID 49 (A): C 177.390 177.390 178.932 -1.542 RESID 49 (A): CA 55.805 55.805 55.246 0.559 RESID 49 (A): CB 16.984 16.984 18.007 -1.023 RESID 49 (A): H 8.550 8.550 7.887 0.663 RESID 50 (C): N 116.329 116.329 118.542 -2.213 RESID 50 (C): HA 3.545 3.545 4.021 -0.476 RESID 50 (C): C 175.828 175.828 176.798 -0.970 RESID 50 (C): CA 60.131 60.131 62.799 -2.668 RESID 50 (C): CB 34.259 34.259 26.047 8.212 RESID 50 (C): H 7.989 7.989 8.137 -0.148 RESID 51 (N): N 120.444 120.444 119.230 1.214 RESID 51 (N): HA 4.378 4.378 4.341 0.037 RESID 51 (N): C 178.199 178.199 177.338 0.861 RESID 51 (N): CA 56.565 56.565 57.553 -0.989 RESID 51 (N): CB 38.593 38.593 38.119 0.474 RESID 51 (N): H 8.323 8.323 8.331 -0.008 RESID 52 (C): N 119.488 119.488 119.605 -0.117 RESID 52 (C): HA 4.373 4.373 3.993 0.380 RESID 52 (C): C 177.254 177.254 176.993 0.261 RESID 52 (C): CA 57.075 57.075 62.920 -5.845 RESID 52 (C): CB 36.261 36.261 26.085 10.176 RESID 52 (C): H 8.782 8.782 7.631 1.151 RESID 53 (L): N 122.617 122.617 119.758 2.859 RESID 53 (L): HA 3.901 3.901 3.924 -0.023 RESID 53 (L): C 177.359 177.359 178.881 -1.522 RESID 53 (L): CA 57.761 57.761 57.507 0.254 RESID 53 (L): CB 41.156 41.156 41.658 -0.502 RESID 53 (L): H 8.549 8.549 7.968 0.581 RESID 54 (K): N 122.313 122.313 120.014 2.299 RESID 54 (K): HA 4.000 4.000 3.955 0.045 RESID 54 (K): C 178.656 178.656 179.015 -0.359 RESID 54 (K): CA 59.520 59.520 59.397 0.123 RESID 54 (K): CB 33.175 33.175 32.056 1.119 RESID 54 (K): H 8.409 8.409 8.322 0.087 RESID 55 (Q): N 117.604 117.604 117.678 -0.074 RESID 55 (Q): HA 4.122 4.122 4.145 -0.023 RESID 55 (Q): C 179.074 179.074 178.254 0.820 RESID 55 (Q): CA 58.354 58.354 58.923 -0.569 RESID 55 (Q): CB 27.875 27.875 28.576 -0.701 RESID 55 (Q): H 7.735 7.735 7.833 -0.098 RESID 56 (T): N 118.464 118.464 117.820 0.644 RESID 56 (T): HA 3.884 3.884 3.987 -0.103 RESID 56 (T): C 175.389 175.389 176.297 -0.908 RESID 56 (T): CA 66.829 66.829 66.161 0.668 RESID 56 (T): CB 68.401 68.401 68.447 -0.046 RESID 56 (T): H 8.091 8.091 7.394 0.697 RESID 57 (A): N 121.609 121.609 123.673 -2.064 RESID 57 (A): HA 3.852 3.852 3.998 -0.146 RESID 57 (A): C 178.061 178.061 178.683 -0.622 RESID 57 (A): CA 54.457 54.457 55.221 -0.764 RESID 57 (A): CB 16.448 16.448 18.252 -1.804 RESID 57 (A): H 8.619 8.619 8.241 0.378 RESID 58 (N): N 113.169 113.169 114.713 -1.544 RESID 58 (N): HA 4.446 4.446 4.544 -0.098 RESID 58 (N): C 174.706 174.706 176.094 -1.388 RESID 58 (N): CA 54.894 54.894 55.066 -0.172 RESID 58 (N): CB 39.606 39.606 38.959 0.647 RESID 58 (N): H 7.695 7.695 7.770 -0.075 RESID 59 (A): N 119.952 119.952 121.403 -1.451 RESID 59 (A): HA 4.382 4.382 4.308 0.074 RESID 59 (A): C 176.966 176.966 178.250 -1.284 RESID 59 (A): CA 52.142 52.142 52.784 -0.642 RESID 59 (A): CB 19.235 19.235 19.731 -0.496 RESID 59 (A): H 7.506 7.506 7.430 0.076 RESID 60 (I): N 120.027 120.027 120.750 -0.723 RESID 60 (I): HA 4.067 4.067 3.913 0.154 RESID 60 (I): C 175.009 175.009 176.329 -1.320 RESID 60 (I): CA 60.557 60.557 62.115 -1.558 RESID 60 (I): CB 37.427 37.427 37.317 0.110 RESID 60 (I): H 7.184 7.184 8.172 -0.988 RESID 61 (A): N 130.970 130.970 130.402 0.568 RESID 61 (A): HA 4.151 4.151 4.124 0.027 RESID 61 (A): C 177.709 177.709 177.627 0.082 RESID 61 (A): CA 53.789 53.789 54.052 -0.263 RESID 61 (A): CB 18.322 18.322 18.670 -0.348 RESID 61 (A): H 8.486 8.486 8.673 -0.187 RESID 62 (D): N 114.991 114.991 118.156 -3.165 RESID 62 (D): HA 4.479 4.479 4.657 -0.178 RESID 62 (D): C 174.354 174.354 175.215 -0.861 RESID 62 (D): CA 52.461 52.461 52.982 -0.521 RESID 62 (D): CB 37.900 37.900 40.902 -3.002 RESID 62 (D): H 8.543 8.543 8.064 0.479 RESID 63 (L): N 118.657 118.657 122.421 -3.764 RESID 63 (L): HA 3.766 3.766 4.305 -0.539 RESID 63 (L): C 175.646 175.646 175.536 0.110 RESID 63 (L): CA 55.561 55.561 55.014 0.547 RESID 63 (L): CB 42.180 42.180 42.171 0.009 RESID 63 (L): H 7.012 7.012 7.311 -0.299 RESID 64 (N): N 125.123 125.123 126.353 -1.230 RESID 64 (N): HA 4.711 4.711 4.651 0.060 RESID 64 (N): C 175.086 175.086 176.004 -0.918 RESID 64 (N): CA 51.664 51.664 52.338 -0.674 RESID 64 (N): CB 37.101 37.101 37.949 -0.848 RESID 64 (N): H 8.947 8.947 8.115 0.832 RESID 65 (L): N 126.541 126.541 124.983 1.558 RESID 65 (L): HA 3.915 3.915 3.700 0.215 RESID 65 (L): C 179.923 179.923 178.217 1.706 RESID 65 (L): CA 57.744 57.744 58.450 -0.706 RESID 65 (L): CB 40.932 40.932 41.456 -0.524 RESID 65 (L): H 8.515 8.515 8.066 0.449 RESID 66 (N): N 119.258 119.258 117.062 2.196 RESID 66 (N): HA 4.515 4.515 4.363 0.152 RESID 66 (N): C 177.832 177.832 177.379 0.453 RESID 66 (N): CA 55.848 55.848 56.496 -0.648 RESID 66 (N): CB 37.670 37.670 37.753 -0.083 RESID 66 (N): H 8.376 8.376 8.088 0.288 RESID 67 (A): N 125.139 125.139 123.091 2.048 RESID 67 (A): HA 4.144 4.144 4.122 0.022 RESID 67 (A): C 180.849 180.849 178.897 1.952 RESID 67 (A): CA 53.639 53.639 54.635 -0.995 RESID 67 (A): CB 17.340 17.340 18.042 -0.702 RESID 67 (A): H 7.835 7.835 7.710 0.125 RESID 68 (A): N 119.901 119.901 119.752 0.149 RESID 68 (A): HA 3.959 3.959 4.054 -0.095 RESID 68 (A): C 178.092 178.092 178.354 -0.262 RESID 68 (A): CA 54.893 54.893 54.236 0.657 RESID 68 (A): CB 17.324 17.324 18.435 -1.111 RESID 68 (A): H 8.187 8.187 8.409 -0.222 RESID 69 (A): N 118.169 118.169 120.091 -1.922 RESID 69 (A): HA 4.233 4.233 4.427 -0.194 RESID 69 (A): C 179.953 179.953 179.692 0.261 RESID 69 (A): CA 54.247 54.247 54.130 0.117 RESID 69 (A): CB 17.943 17.943 19.568 -1.625 RESID 69 (A): H 7.987 7.987 7.675 0.312 RESID 70 (G): N 102.097 102.097 107.530 -5.433 RESID 70 (G): C 173.713 173.713 175.841 -2.128 RESID 70 (G): CA 44.759 44.759 46.258 -1.499 RESID 70 (G): H 7.736 7.736 8.028 -0.292 RESID 71 (L): N 121.365 121.365 123.605 -2.240 RESID 71 (L): HA 4.384 4.384 4.188 0.196 RESID 71 (L): C 173.650 173.650 175.755 -2.105 RESID 71 (L): CA 59.180 59.180 59.548 -0.368 RESID 71 (L): CB 39.573 39.573 40.036 -0.463 RESID 71 (L): H 7.180 7.180 8.542 -1.362 RESID 72 (P): HA 3.870 3.870 4.245 -0.375 RESID 72 (P): CA 67.297 67.297 65.256 2.041 RESID 72 (P): CB 30.585 30.585 30.880 -0.294 RESID 73 (A): N 119.120 119.120 119.231 -0.111 RESID 73 (A): HA 4.108 4.108 4.100 0.008 RESID 73 (A): C 181.784 181.784 179.002 2.782 RESID 73 (A): CA 54.924 54.924 54.426 0.498 RESID 73 (A): CB 17.718 17.718 18.358 -0.640 RESID 73 (A): H 7.959 7.959 7.805 0.154 RESID 74 (K): N 119.785 119.785 117.206 2.579 RESID 74 (K): HA 4.059 4.059 4.442 -0.383 RESID 74 (K): C 178.488 178.488 178.661 -0.173 RESID 74 (K): CA 58.725 58.725 57.362 1.363 RESID 74 (K): CB 32.390 32.390 33.372 -0.982 RESID 74 (K): H 8.259 8.259 7.538 0.721 RESID 75 (C): N 114.446 114.446 116.000 -1.554 RESID 75 (C): HA 4.759 4.759 4.140 0.619 RESID 75 (C): C 174.445 174.445 176.103 -1.658 RESID 75 (C): CA 52.907 52.907 61.539 -8.632 RESID 75 (C): CB 35.891 35.891 26.879 9.012 RESID 75 (C): H 7.807 7.807 8.565 -0.758 RESID 76 (G): N 110.871 110.871 102.846 8.025 RESID 76 (G): C 173.789 173.789 175.001 -1.212 RESID 76 (G): CA 46.203 46.203 44.982 1.221 RESID 76 (G): H 7.987 7.987 7.486 0.501 RESID 77 (V): N 119.259 119.259 123.573 -4.314 RESID 77 (V): HA 4.149 4.149 4.009 0.140 RESID 77 (V): C 173.606 173.606 176.433 -2.827 RESID 77 (V): CA 60.010 60.010 62.141 -2.131 RESID 77 (V): CB 33.888 33.888 30.122 3.766 RESID 77 (V): H 8.168 8.168 7.947 0.221 RESID 78 (N): N 125.739 125.739 118.357 7.382 RESID 78 (N): HA 4.687 4.687 4.458 0.229 RESID 78 (N): C 173.972 173.972 175.760 -1.788 RESID 78 (N): CA 51.804 51.804 55.328 -3.524 RESID 78 (N): CB 37.522 37.522 37.636 -0.115 RESID 78 (N): H 8.595 8.595 7.914 0.681 RESID 79 (I): N 123.269 123.269 119.589 3.680 RESID 79 (I): HA 4.407 4.407 3.954 0.453 RESID 79 (I): C 175.707 175.707 175.230 0.477 RESID 79 (I): CA 57.263 57.263 61.591 -4.328 RESID 79 (I): CB 38.692 38.692 38.031 0.661 RESID 79 (I): H 7.490 7.490 8.019 -0.529 RESID 80 (P): HA 4.545 4.545 4.405 0.140 RESID 80 (P): C 173.928 173.928 175.479 -1.551 RESID 80 (P): CA 63.769 63.769 63.400 0.369 RESID 80 (P): CB 30.333 30.333 30.620 -0.287 RESID 81 (Y): N 115.596 115.596 123.481 -7.885 RESID 81 (Y): HA 4.756 4.756 4.624 0.132 RESID 81 (Y): C 172.554 172.554 174.182 -1.628 RESID 81 (Y): CA 54.217 54.217 57.658 -3.441 RESID 81 (Y): CB 39.435 39.435 41.987 -2.552 RESID 81 (Y): H 6.566 6.566 7.804 -1.238 RESID 82 (K): N 118.572 118.572 120.244 -1.672 RESID 82 (K): HA 4.407 4.407 4.589 -0.182 RESID 82 (K): C 176.795 176.795 176.102 0.693 RESID 82 (K): CA 54.523 54.523 54.565 -0.042 RESID 82 (K): CB 33.584 33.584 34.339 -0.755 RESID 82 (K): H 8.170 8.170 8.437 -0.267 RESID 83 (I): N 128.219 128.219 118.807 9.412 RESID 83 (I): HA 4.059 4.059 4.445 -0.386 RESID 83 (I): CA 61.386 61.386 59.929 1.456 RESID 83 (I): CB 35.648 35.648 37.353 -1.705 RESID 83 (I): H 9.374 9.374 8.312 1.062 RESID 84 (S): N 121.442 121.442 117.912 3.530 RESID 84 (S): HA 4.702 4.702 4.399 0.303 RESID 84 (S): C 176.398 176.398 175.169 1.229 RESID 84 (S): CA 54.826 54.826 58.646 -3.820 RESID 84 (S): CB 64.454 64.454 63.915 0.539 RESID 84 (S): H 6.689 6.689 7.881 -1.192 RESID 85 (P): HA 4.563 4.563 4.539 0.024 RESID 85 (P): CA 63.711 63.711 64.095 -0.384 RESID 85 (P): CB 31.930 31.930 31.508 0.422 RESID 86 (S): N 109.474 109.474 114.674 -5.200 RESID 86 (S): HA 4.638 4.638 4.650 -0.012 RESID 86 (S): CA 56.757 56.757 57.765 -1.008 RESID 86 (S): CB 63.491 63.491 64.232 -0.741 RESID 86 (S): H 7.947 7.947 8.138 -0.191 RESID 87 (T): HA 3.809 3.809 4.095 -0.286 RESID 87 (T): C 171.688 171.688 173.632 -1.944 RESID 87 (T): CA 63.765 63.765 63.118 0.647 RESID 87 (T): CB 69.896 69.896 69.407 0.489 RESID 88 (D): N 124.634 124.634 123.964 0.670 RESID 88 (D): HA 4.789 4.789 4.779 0.010 RESID 88 (D): CA 51.746 51.746 52.525 -0.779 RESID 88 (D): CB 38.906 38.906 43.331 -4.425 RESID 88 (D): H 8.628 8.628 8.435 0.193 RESID 89 (C): N 125.452 125.452 125.146 0.306 RESID 89 (C): HA 4.425 4.425 4.159 0.266 RESID 89 (C): C 175.346 175.346 176.080 -0.734 RESID 89 (C): CA 54.899 54.899 59.738 -4.839 RESID 89 (C): CB 36.960 36.960 26.346 10.614 RESID 89 (C): H 8.647 8.647 8.936 -0.289 RESID 90 (N): N 116.267 116.267 117.788 -1.521 RESID 90 (N): HA 4.456 4.456 4.461 -0.005 RESID 90 (N): C 175.437 175.437 176.605 -1.168 RESID 90 (N): CA 54.691 54.691 55.837 -1.146 RESID 90 (N): CB 37.607 37.607 38.560 -0.953 RESID 90 (N): H 8.348 8.348 8.405 -0.057 RESID 91 (R): N 115.341 115.341 118.808 -3.467 RESID 91 (R): HA 4.322 4.322 4.278 0.044 RESID 91 (R): C 175.783 175.783 177.155 -1.372 RESID 91 (R): CA 54.915 54.915 56.753 -1.838 RESID 91 (R): CB 30.145 30.145 30.917 -0.772 RESID 91 (R): H 7.133 7.133 8.016 -0.883 RESID 92 (V): N 121.309 121.309 121.191 0.118 RESID 92 (V): HA 3.949 3.949 3.900 0.049 RESID 92 (V): C 174.084 174.084 175.729 -1.645 RESID 92 (V): CA 62.875 62.875 62.217 0.658 RESID 92 (V): CB 32.316 32.316 29.846 2.470 RESID 92 (V): H 6.990 6.990 7.824 -0.834 N HA C CA CB H RESID 3 (C): -4.962 0.617 ----- -8.590 4.539 0.408 RESID 4 (G): 2.433 ----- ----- -0.702 ----- -0.061 RESID 5 (Q): 0.364 -0.055 -0.149 0.302 0.580 -0.012 RESID 6 (V): -0.150 0.088 -1.946 -1.236 -0.148 -0.437 RESID 7 (T): -0.904 -0.286 ----- -0.647 0.114 0.407 RESID 8 (G): -0.083 ----- 0.663 0.464 ----- 0.342 RESID 9 (A): 0.598 0.004 -1.525 -0.143 -1.602 -0.429 RESID 10 (L): -6.301 -0.265 -0.184 -1.466 1.660 -0.590 RESID 11 (A): 0.472 0.084 -0.015 0.074 -1.013 -0.267 RESID 12 (P): ----- 0.160 ----- 0.182 0.300 ----- RESID 13 (C): -2.416 0.102 -1.825 -6.968 15.145 1.205 RESID 14 (L): -0.011 -0.082 -1.942 1.426 -0.414 -0.094 RESID 15 (G): -1.268 ----- 1.810 0.053 ----- 0.251 RESID 16 (Y): 3.272 -0.279 -0.626 1.335 -0.626 1.081 RESID 17 (L): -0.287 -0.168 -3.159 -1.136 -0.076 0.322 RESID 18 (R): 0.586 -0.059 0.384 -0.017 -0.497 -0.185 RESID 19 (T): -1.017 -0.017 -0.781 0.329 0.988 0.249 RESID 20 (A): -1.812 -0.058 -0.586 -0.776 -0.493 0.388 RESID 21 (G): -4.416 ----- -0.273 0.280 ----- 0.106 RESID 22 (S): -0.599 -0.035 ----- -1.434 -0.650 -0.094 RESID 23 (V): 0.771 0.225 ----- -0.835 -0.504 -0.071 RESID 24 (P): ----- -0.180 ----- -0.587 -0.550 ----- RESID 25 (V): 0.894 0.418 -0.098 -2.883 0.660 -0.108 RESID 26 (P): ----- 0.027 ----- 0.049 -0.036 ----- RESID 27 (L): 0.241 -0.058 0.410 -0.143 -0.272 0.337 RESID 28 (T): -2.596 -0.105 1.434 -1.011 -0.385 -0.012 RESID 29 (C): -2.472 0.145 -1.703 -2.478 11.554 -0.757 RESID 30 (C): -3.655 0.616 -0.238 -9.174 6.282 -0.616 RESID 31 (N): 0.559 0.092 0.454 -1.538 -1.059 0.509 RESID 32 (G): 3.442 ----- -0.599 0.481 ----- 0.057 RESID 33 (V): -0.709 -0.021 -0.153 -0.026 -0.021 0.422 RESID 34 (R): -0.304 -0.076 0.098 -0.296 0.080 -0.214 RESID 35 (G): 0.300 ----- 0.027 -0.112 ----- 0.288 RESID 36 (L): 0.723 0.142 -0.440 -0.526 -0.634 0.425 RESID 37 (N): -0.662 0.207 -0.399 -0.961 0.402 -0.100 RESID 38 (N): -2.939 -0.257 -1.973 -0.363 -0.990 0.317 RESID 39 (A): -2.660 0.042 -1.739 -1.743 -0.057 -0.507 RESID 40 (A): 1.663 0.198 -2.875 -0.433 -0.968 -0.401 RESID 41 (R): 3.667 0.512 0.335 -1.993 1.628 1.576 RESID 42 (T): 0.038 0.354 -1.301 -1.984 1.528 0.060 RESID 43 (T): -1.811 -0.299 -0.881 0.483 0.062 0.127 RESID 44 (I): -2.847 0.045 0.255 0.346 -0.096 0.081 RESID 45 (D): 2.530 0.036 -1.490 0.000 0.477 -0.512 RESID 46 (R): 1.113 -0.138 -0.907 0.721 0.605 0.517 RESID 47 (R): 1.819 -0.465 -0.371 1.317 -0.128 0.286 RESID 48 (T): 0.454 -0.013 -0.588 -1.330 -0.468 -0.120 RESID 49 (A): 1.401 -0.414 -1.542 0.559 -1.023 0.663 RESID 50 (C): -2.213 -0.476 -0.970 -2.668 8.212 -0.148 RESID 51 (N): 1.214 0.037 0.861 -0.989 0.474 -0.008 RESID 52 (C): -0.117 0.380 0.261 -5.845 10.176 1.151 RESID 53 (L): 2.859 -0.023 -1.522 0.254 -0.502 0.581 RESID 54 (K): 2.299 0.045 -0.359 0.123 1.119 0.087 RESID 55 (Q): -0.074 -0.023 0.820 -0.569 -0.701 -0.098 RESID 56 (T): 0.644 -0.103 -0.908 0.668 -0.046 0.697 RESID 57 (A): -2.064 -0.146 -0.622 -0.764 -1.804 0.378 RESID 58 (N): -1.544 -0.098 -1.388 -0.172 0.647 -0.075 RESID 59 (A): -1.451 0.074 -1.284 -0.642 -0.496 0.076 RESID 60 (I): -0.723 0.154 -1.320 -1.558 0.110 -0.988 RESID 61 (A): 0.568 0.027 0.082 -0.263 -0.348 -0.187 RESID 62 (D): -3.165 -0.178 -0.861 -0.521 -3.002 0.479 RESID 63 (L): -3.764 -0.539 0.110 0.547 0.009 -0.299 RESID 64 (N): -1.230 0.060 -0.918 -0.674 -0.848 0.832 RESID 65 (L): 1.558 0.215 1.706 -0.706 -0.524 0.449 RESID 66 (N): 2.196 0.152 0.453 -0.648 -0.083 0.288 RESID 67 (A): 2.048 0.022 1.952 -0.995 -0.702 0.125 RESID 68 (A): 0.149 -0.095 -0.262 0.657 -1.111 -0.222 RESID 69 (A): -1.922 -0.194 0.261 0.117 -1.625 0.312 RESID 70 (G): -5.433 ----- -2.128 -1.499 ----- -0.292 RESID 71 (L): -2.240 0.196 -2.105 -0.368 -0.463 -1.362 RESID 72 (P): ----- -0.375 ----- 2.041 -0.294 ----- RESID 73 (A): -0.111 0.008 2.782 0.498 -0.640 0.154 RESID 74 (K): 2.579 -0.383 -0.173 1.363 -0.982 0.721 RESID 75 (C): -1.554 0.619 -1.658 -8.632 9.012 -0.758 RESID 76 (G): 8.025 ----- -1.212 1.221 ----- 0.501 RESID 77 (V): -4.314 0.140 -2.827 -2.131 3.766 0.221 RESID 78 (N): 7.382 0.229 -1.788 -3.524 -0.115 0.681 RESID 79 (I): 3.680 0.453 0.477 -4.328 0.661 -0.529 RESID 80 (P): ----- 0.140 -1.551 0.369 -0.287 ----- RESID 81 (Y): -7.885 0.132 -1.628 -3.441 -2.552 -1.238 RESID 82 (K): -1.672 -0.182 0.693 -0.042 -0.755 -0.267 RESID 83 (I): 9.412 -0.386 ----- 1.456 -1.705 1.062 RESID 84 (S): 3.530 0.303 1.229 -3.820 0.539 -1.192 RESID 85 (P): ----- 0.024 ----- -0.384 0.422 ----- RESID 86 (S): -5.200 -0.012 ----- -1.008 -0.741 -0.191 RESID 87 (T): ----- -0.286 -1.944 0.647 0.489 ----- RESID 88 (D): 0.670 0.010 ----- -0.779 -4.425 0.193 RESID 89 (C): 0.306 0.266 -0.734 -4.839 10.614 -0.289 RESID 90 (N): -1.521 -0.005 -1.168 -1.146 -0.953 -0.057 RESID 91 (R): -3.467 0.044 -1.372 -1.838 -0.772 -0.883 RESID 92 (V): 0.118 0.049 -1.645 0.658 2.470 -0.834 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 84 Average Difference: 0.223 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 99 Average Difference: -0.030 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 78 Average Difference: 0.587 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 2.320 ppm Count: 91 Average Difference: 0.982 +/- 2.113 ppm DATA CS_STAT_INFO CB RMS: 3.265 ppm Count: 83 Average Difference: -0.684 +/- 3.212 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 84 Average Difference: -0.048 +/- 0.546 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 113.310 0.670 RESID 2 (T): HA 4.807 4.807 4.428 0.379 RESID 2 (T): C 175.361 175.361 176.211 -0.850 RESID 2 (T): CA 58.659 58.659 61.582 -2.923 RESID 2 (T): CB 71.525 71.525 70.622 0.903 RESID 2 (T): H 8.298 8.298 8.152 0.146 RESID 3 (C): N 116.929 116.929 123.218 -6.289 RESID 3 (C): HA 4.720 4.720 4.102 0.618 RESID 3 (C): CA 54.110 54.110 61.857 -7.747 RESID 3 (C): CB 31.416 31.416 26.254 5.162 RESID 3 (C): H 9.330 9.330 8.832 0.498 RESID 4 (G): N 110.525 110.525 107.985 2.540 RESID 4 (G): CA 46.883 46.883 47.220 -0.337 RESID 4 (G): H 8.739 8.739 7.909 0.830 RESID 5 (Q): N 121.402 121.402 121.203 0.199 RESID 5 (Q): HA 4.122 4.122 4.208 -0.086 RESID 5 (Q): C 178.604 178.604 178.803 -0.199 RESID 5 (Q): CA 58.066 58.066 57.405 0.661 RESID 5 (Q): CB 28.797 28.797 28.043 0.754 RESID 5 (Q): H 7.651 7.651 7.865 -0.214 RESID 6 (V): N 120.864 120.864 120.292 0.572 RESID 6 (V): HA 3.622 3.622 3.544 0.078 RESID 6 (V): C 176.268 176.268 178.090 -1.822 RESID 6 (V): CA 65.939 65.939 66.603 -0.664 RESID 6 (V): CB 31.034 31.034 31.320 -0.285 RESID 6 (V): H 7.566 7.566 8.333 -0.767 RESID 7 (T): N 113.871 113.871 113.961 -0.090 RESID 7 (T): HA 3.697 3.697 3.956 -0.259 RESID 7 (T): CA 65.959 65.959 66.528 -0.569 RESID 7 (T): CB 68.108 68.108 68.281 -0.173 RESID 7 (T): H 8.835 8.835 7.816 1.019 RESID 8 (G): N 108.517 108.517 108.441 0.076 RESID 8 (G): C 175.828 175.828 174.805 1.023 RESID 8 (G): CA 46.675 46.675 46.383 0.292 RESID 8 (G): H 7.900 7.900 7.505 0.395 RESID 9 (A): N 123.446 123.446 123.361 0.085 RESID 9 (A): HA 4.160 4.160 4.248 -0.088 RESID 9 (A): C 177.583 177.583 178.681 -1.098 RESID 9 (A): CA 54.053 54.053 53.701 0.352 RESID 9 (A): CB 17.914 17.914 19.567 -1.653 RESID 9 (A): H 7.483 7.483 7.680 -0.197 RESID 10 (L): N 112.012 112.012 118.252 -6.240 RESID 10 (L): HA 4.156 4.156 4.456 -0.300 RESID 10 (L): C 177.573 177.573 177.511 0.062 RESID 10 (L): CA 53.384 53.384 54.480 -1.096 RESID 10 (L): CB 42.102 42.102 41.700 0.402 RESID 10 (L): H 7.279 7.279 7.815 -0.536 RESID 11 (A): N 124.705 124.705 124.432 0.273 RESID 11 (A): HA 4.251 4.251 4.198 0.053 RESID 11 (A): C 176.754 176.754 176.883 -0.129 RESID 11 (A): CA 56.645 56.645 56.323 0.322 RESID 11 (A): CB 15.503 15.503 16.487 -0.984 RESID 11 (A): H 7.517 7.517 7.666 -0.149 RESID 12 (P): HA 4.663 4.663 4.512 0.151 RESID 12 (P): CA 64.423 64.423 64.291 0.132 RESID 12 (P): CB 31.214 31.214 30.913 0.301 RESID 13 (C): N 114.976 114.976 116.739 -1.763 RESID 13 (C): HA 4.618 4.618 4.552 0.066 RESID 13 (C): C 174.583 174.583 176.368 -1.785 RESID 13 (C): CA 53.992 53.992 60.177 -6.185 RESID 13 (C): CB 42.898 42.898 28.040 14.858 RESID 13 (C): H 8.801 8.801 7.398 1.403 RESID 14 (L): N 121.119 121.119 121.410 -0.291 RESID 14 (L): HA 3.817 3.817 3.904 -0.087 RESID 14 (L): C 177.057 177.057 179.072 -2.015 RESID 14 (L): CA 59.303 59.303 58.045 1.258 RESID 14 (L): CB 40.871 40.871 41.125 -0.254 RESID 14 (L): H 7.665 7.665 7.725 -0.060 RESID 15 (G): N 105.845 105.845 107.214 -1.369 RESID 15 (G): C 176.947 176.947 175.342 1.605 RESID 15 (G): CA 46.859 46.859 46.817 0.042 RESID 15 (G): H 8.322 8.322 8.129 0.193 RESID 16 (Y): N 125.900 125.900 123.034 2.866 RESID 16 (Y): HA 4.004 4.004 4.287 -0.283 RESID 16 (Y): C 177.192 177.192 177.718 -0.526 RESID 16 (Y): CA 61.361 61.361 59.944 1.417 RESID 16 (Y): CB 37.906 37.906 38.455 -0.549 RESID 16 (Y): H 8.650 8.650 7.609 1.041 RESID 17 (L): N 117.280 117.280 117.655 -0.375 RESID 17 (L): HA 3.792 3.792 3.947 -0.155 RESID 17 (L): C 175.010 175.010 178.353 -3.343 RESID 17 (L): CA 56.221 56.221 57.523 -1.302 RESID 17 (L): CB 41.476 41.476 41.649 -0.173 RESID 17 (L): H 8.419 8.419 8.279 0.140 RESID 18 (R): N 115.416 115.416 115.338 0.078 RESID 18 (R): HA 4.579 4.579 4.623 -0.044 RESID 18 (R): C 175.874 175.874 176.263 -0.389 RESID 18 (R): CA 55.322 55.322 56.216 -0.894 RESID 18 (R): CB 30.375 30.375 30.421 -0.046 RESID 18 (R): H 7.212 7.212 7.451 -0.239 RESID 19 (T): N 117.095 117.095 115.825 1.270 RESID 19 (T): HA 4.296 4.296 4.417 -0.121 RESID 19 (T): C 173.038 173.038 175.444 -2.406 RESID 19 (T): CA 62.270 62.270 62.096 0.174 RESID 19 (T): CB 69.436 69.436 70.106 -0.670 RESID 19 (T): H 7.462 7.462 7.137 0.325 RESID 20 (A): N 128.239 128.239 126.121 2.118 RESID 20 (A): HA 4.151 4.151 3.991 0.160 RESID 20 (A): C 177.148 177.148 177.529 -0.381 RESID 20 (A): CA 52.378 52.378 54.671 -2.293 RESID 20 (A): CB 18.697 18.697 18.858 -0.161 RESID 20 (A): H 8.607 8.607 8.467 0.140 RESID 21 (G): N 106.473 106.473 104.213 2.260 RESID 21 (G): C 173.046 173.046 173.160 -0.114 RESID 21 (G): CA 44.516 44.516 44.836 -0.320 RESID 21 (G): H 8.207 8.207 7.760 0.447 RESID 22 (S): N 115.592 115.592 118.616 -3.024 RESID 22 (S): HA 4.684 4.684 4.479 0.205 RESID 22 (S): CA 56.763 56.763 59.395 -2.632 RESID 22 (S): CB 62.875 62.875 62.729 0.146 RESID 22 (S): H 8.177 8.177 8.191 -0.014 RESID 23 (V): N 120.568 120.568 121.527 -0.959 RESID 23 (V): HA 4.817 4.817 4.429 0.388 RESID 23 (V): CA 58.256 58.256 59.716 -1.460 RESID 23 (V): CB 32.614 32.614 33.389 -0.776 RESID 23 (V): H 8.110 8.110 7.945 0.165 RESID 24 (P): HA 4.400 4.400 4.581 -0.181 RESID 24 (P): CA 62.104 62.104 62.872 -0.768 RESID 24 (P): CB 31.625 31.625 31.899 -0.275 RESID 25 (V): N 122.444 122.444 123.070 -0.626 RESID 25 (V): HA 3.666 3.666 3.303 0.363 RESID 25 (V): C 174.735 174.735 174.825 -0.090 RESID 25 (V): CA 58.474 58.474 61.211 -2.737 RESID 25 (V): CB 32.625 32.625 31.934 0.691 RESID 25 (V): H 8.187 8.187 8.175 0.012 RESID 26 (P): HA 4.437 4.437 4.422 0.015 RESID 26 (P): CA 62.431 62.431 62.431 0.000 RESID 26 (P): CB 32.069 32.069 32.194 -0.124 RESID 27 (L): N 128.747 128.747 126.254 2.493 RESID 27 (L): HA 3.982 3.982 4.053 -0.071 RESID 27 (L): C 178.619 178.619 178.573 0.046 RESID 27 (L): CA 58.471 58.471 58.872 -0.401 RESID 27 (L): CB 41.085 41.085 40.127 0.958 RESID 27 (L): H 8.871 8.871 8.649 0.222 RESID 28 (T): N 107.667 107.667 112.116 -4.449 RESID 28 (T): HA 3.962 3.962 4.022 -0.060 RESID 28 (T): C 177.771 177.771 176.476 1.295 RESID 28 (T): CA 64.160 64.160 65.497 -1.337 RESID 28 (T): CB 67.597 67.597 67.706 -0.109 RESID 28 (T): H 8.219 8.219 8.393 -0.174 RESID 29 (C): N 118.564 118.564 120.494 -1.930 RESID 29 (C): HA 4.471 4.471 4.343 0.128 RESID 29 (C): C 175.191 175.191 176.827 -1.636 RESID 29 (C): CA 58.136 58.136 60.459 -2.323 RESID 29 (C): CB 37.170 37.170 25.422 11.748 RESID 29 (C): H 7.177 7.177 7.983 -0.806 RESID 30 (C): N 117.371 117.371 121.064 -3.693 RESID 30 (C): HA 4.656 4.656 4.042 0.614 RESID 30 (C): C 177.101 177.101 177.282 -0.181 RESID 30 (C): CA 54.440 54.440 63.755 -9.316 RESID 30 (C): CB 31.989 31.989 25.727 6.262 RESID 30 (C): H 7.522 7.522 8.130 -0.608 RESID 31 (N): N 119.039 119.039 118.563 0.476 RESID 31 (N): HA 4.468 4.468 4.398 0.070 RESID 31 (N): C 178.119 178.119 177.778 0.341 RESID 31 (N): CA 55.778 55.778 56.849 -1.071 RESID 31 (N): CB 36.964 36.964 37.737 -0.773 RESID 31 (N): H 8.703 8.703 8.163 0.540 RESID 32 (G): N 111.440 111.440 108.112 3.328 RESID 32 (G): C 175.147 175.147 176.047 -0.900 RESID 32 (G): CA 47.058 47.058 46.727 0.331 RESID 32 (G): H 7.744 7.744 7.704 0.040 RESID 33 (V): N 122.106 122.106 123.171 -1.065 RESID 33 (V): HA 3.470 3.470 3.545 -0.075 RESID 33 (V): C 177.344 177.344 177.536 -0.192 RESID 33 (V): CA 66.135 66.135 66.578 -0.443 RESID 33 (V): CB 31.530 31.530 31.357 0.173 RESID 33 (V): H 8.139 8.139 7.734 0.405 RESID 34 (R): N 119.957 119.957 119.877 0.080 RESID 34 (R): HA 3.869 3.869 3.953 -0.084 RESID 34 (R): C 178.641 178.641 178.779 -0.138 RESID 34 (R): CA 59.563 59.563 59.487 0.076 RESID 34 (R): CB 29.978 29.978 29.572 0.406 RESID 34 (R): H 8.452 8.452 8.698 -0.246 RESID 35 (G): N 106.891 106.891 106.682 0.209 RESID 35 (G): C 176.413 176.413 176.364 0.049 RESID 35 (G): CA 46.653 46.653 46.509 0.144 RESID 35 (G): H 8.062 8.062 7.776 0.286 RESID 36 (L): N 123.784 123.784 123.224 0.560 RESID 36 (L): HA 4.077 4.077 3.871 0.206 RESID 36 (L): C 177.848 177.848 178.356 -0.508 RESID 36 (L): CA 57.160 57.160 58.112 -0.952 RESID 36 (L): CB 41.162 41.162 41.613 -0.451 RESID 36 (L): H 8.119 8.119 7.802 0.317 RESID 37 (N): N 116.442 116.442 117.427 -0.985 RESID 37 (N): HA 4.507 4.507 4.316 0.191 RESID 37 (N): C 176.799 176.799 177.321 -0.522 RESID 37 (N): CA 55.501 55.501 56.768 -1.267 RESID 37 (N): CB 38.980 38.980 38.504 0.476 RESID 37 (N): H 7.847 7.847 8.218 -0.371 RESID 38 (N): N 115.049 115.049 117.779 -2.730 RESID 38 (N): HA 4.421 4.421 4.692 -0.271 RESID 38 (N): C 175.620 175.620 176.594 -0.974 RESID 38 (N): CA 54.393 54.393 54.689 -0.296 RESID 38 (N): CB 38.079 38.079 38.689 -0.610 RESID 38 (N): H 7.982 7.982 7.773 0.209 RESID 39 (A): N 119.826 119.826 122.105 -2.279 RESID 39 (A): HA 4.269 4.269 4.211 0.058 RESID 39 (A): C 176.587 176.587 177.763 -1.176 RESID 39 (A): CA 52.527 52.527 53.570 -1.043 RESID 39 (A): CB 18.507 18.507 19.204 -0.697 RESID 39 (A): H 7.624 7.624 7.964 -0.340 RESID 40 (A): N 120.950 120.950 120.391 0.559 RESID 40 (A): HA 4.642 4.642 4.356 0.286 RESID 40 (A): C 174.615 174.615 176.523 -1.908 RESID 40 (A): CA 50.169 50.169 51.436 -1.267 RESID 40 (A): CB 17.604 17.604 18.987 -1.383 RESID 40 (A): H 7.290 7.290 8.020 -0.730 RESID 41 (R): N 122.802 122.802 124.975 -2.173 RESID 41 (R): HA 4.478 4.478 4.347 0.131 RESID 41 (R): C 176.177 176.177 175.539 0.638 RESID 41 (R): CA 56.365 56.365 56.683 -0.318 RESID 41 (R): CB 31.618 31.618 31.138 0.480 RESID 41 (R): H 9.046 9.046 8.425 0.621 RESID 42 (T): N 108.733 108.733 111.155 -2.422 RESID 42 (T): HA 4.740 4.740 4.500 0.240 RESID 42 (T): C 174.689 174.689 175.600 -0.911 RESID 42 (T): CA 58.871 58.871 60.751 -1.880 RESID 42 (T): CB 72.072 72.072 70.832 1.240 RESID 42 (T): H 7.739 7.739 7.588 0.151 RESID 43 (T): N 119.812 119.812 120.996 -1.184 RESID 43 (T): HA 3.847 3.847 4.249 -0.402 RESID 43 (T): C 175.620 175.620 176.630 -1.010 RESID 43 (T): CA 67.260 67.260 66.873 0.387 RESID 43 (T): CB 68.592 68.592 68.814 -0.222 RESID 43 (T): H 8.836 8.836 8.610 0.226 RESID 44 (I): N 118.906 118.906 121.691 -2.785 RESID 44 (I): HA 3.757 3.757 3.690 0.067 RESID 44 (I): C 178.108 178.108 177.865 0.243 RESID 44 (I): CA 63.926 63.926 64.067 -0.141 RESID 44 (I): CB 37.142 37.142 37.361 -0.219 RESID 44 (I): H 8.101 8.101 7.849 0.252 RESID 45 (D): N 122.298 122.298 119.833 2.465 RESID 45 (D): HA 4.425 4.425 4.256 0.169 RESID 45 (D): C 177.785 177.785 179.161 -1.376 RESID 45 (D): CA 57.295 57.295 57.661 -0.367 RESID 45 (D): CB 40.548 40.548 40.195 0.353 RESID 45 (D): H 7.680 7.680 8.200 -0.520 RESID 46 (R): N 120.337 120.337 118.639 1.698 RESID 46 (R): HA 3.876 3.876 3.939 -0.063 RESID 46 (R): C 177.807 177.807 178.954 -1.147 RESID 46 (R): CA 60.277 60.277 59.736 0.541 RESID 46 (R): CB 30.939 30.939 30.229 0.710 RESID 46 (R): H 8.515 8.515 7.832 0.683 RESID 47 (R): N 119.948 119.948 118.860 1.088 RESID 47 (R): HA 3.665 3.665 4.086 -0.421 RESID 47 (R): C 178.290 178.290 178.976 -0.686 RESID 47 (R): CA 60.686 60.686 59.760 0.927 RESID 47 (R): CB 29.376 29.376 29.844 -0.468 RESID 47 (R): H 8.514 8.514 8.003 0.511 RESID 48 (T): N 117.694 117.694 116.902 0.792 RESID 48 (T): HA 3.942 3.942 3.941 0.001 RESID 48 (T): C 175.681 175.681 176.345 -0.664 RESID 48 (T): CA 66.372 66.372 66.919 -0.548 RESID 48 (T): CB 68.274 68.274 68.562 -0.288 RESID 48 (T): H 8.269 8.269 8.372 -0.103 RESID 49 (A): N 124.040 124.040 123.553 0.487 RESID 49 (A): HA 3.654 3.654 4.165 -0.511 RESID 49 (A): C 177.390 177.390 179.322 -1.932 RESID 49 (A): CA 55.805 55.805 55.312 0.492 RESID 49 (A): CB 16.984 16.984 17.959 -0.975 RESID 49 (A): H 8.550 8.550 7.792 0.758 RESID 50 (C): N 116.329 116.329 118.410 -2.081 RESID 50 (C): HA 3.545 3.545 4.005 -0.460 RESID 50 (C): C 175.828 175.828 176.981 -1.153 RESID 50 (C): CA 60.131 60.131 62.902 -2.771 RESID 50 (C): CB 34.259 34.259 25.878 8.381 RESID 50 (C): H 7.989 7.989 8.404 -0.415 RESID 51 (N): N 120.444 120.444 119.238 1.206 RESID 51 (N): HA 4.378 4.378 4.424 -0.046 RESID 51 (N): C 178.199 178.199 177.371 0.828 RESID 51 (N): CA 56.565 56.565 57.152 -0.587 RESID 51 (N): CB 38.593 38.593 37.891 0.702 RESID 51 (N): H 8.323 8.323 8.517 -0.194 RESID 52 (C): N 119.488 119.488 119.877 -0.389 RESID 52 (C): HA 4.373 4.373 4.036 0.337 RESID 52 (C): C 177.254 177.254 176.991 0.263 RESID 52 (C): CA 57.075 57.075 62.741 -5.666 RESID 52 (C): CB 36.261 36.261 26.010 10.251 RESID 52 (C): H 8.782 8.782 7.599 1.183 RESID 53 (L): N 122.617 122.617 119.064 3.553 RESID 53 (L): HA 3.901 3.901 3.976 -0.075 RESID 53 (L): C 177.359 177.359 178.738 -1.379 RESID 53 (L): CA 57.761 57.761 57.502 0.259 RESID 53 (L): CB 41.156 41.156 41.748 -0.592 RESID 53 (L): H 8.549 8.549 8.206 0.343 RESID 54 (K): N 122.313 122.313 120.295 2.018 RESID 54 (K): HA 4.000 4.000 3.900 0.100 RESID 54 (K): C 178.656 178.656 179.133 -0.477 RESID 54 (K): CA 59.520 59.520 59.579 -0.059 RESID 54 (K): CB 33.175 33.175 31.926 1.249 RESID 54 (K): H 8.409 8.409 8.371 0.038 RESID 55 (Q): N 117.604 117.604 117.938 -0.334 RESID 55 (Q): HA 4.122 4.122 4.077 0.045 RESID 55 (Q): C 179.074 179.074 178.476 0.598 RESID 55 (Q): CA 58.354 58.354 59.093 -0.739 RESID 55 (Q): CB 27.875 27.875 28.625 -0.750 RESID 55 (Q): H 7.735 7.735 7.950 -0.215 RESID 56 (T): N 118.464 118.464 116.475 1.989 RESID 56 (T): HA 3.884 3.884 3.914 -0.030 RESID 56 (T): C 175.389 175.389 176.304 -0.915 RESID 56 (T): CA 66.829 66.829 66.342 0.487 RESID 56 (T): CB 68.401 68.401 68.747 -0.346 RESID 56 (T): H 8.091 8.091 7.438 0.653 RESID 57 (A): N 121.609 121.609 122.743 -1.134 RESID 57 (A): HA 3.852 3.852 4.045 -0.193 RESID 57 (A): C 178.061 178.061 179.151 -1.090 RESID 57 (A): CA 54.457 54.457 54.987 -0.530 RESID 57 (A): CB 16.448 16.448 18.275 -1.827 RESID 57 (A): H 8.619 8.619 7.937 0.682 RESID 58 (N): N 113.169 113.169 114.846 -1.677 RESID 58 (N): HA 4.446 4.446 4.536 -0.090 RESID 58 (N): C 174.706 174.706 176.002 -1.296 RESID 58 (N): CA 54.894 54.894 55.126 -0.232 RESID 58 (N): CB 39.606 39.606 38.818 0.788 RESID 58 (N): H 7.695 7.695 7.867 -0.172 RESID 59 (A): N 119.952 119.952 121.068 -1.116 RESID 59 (A): HA 4.382 4.382 4.383 -0.001 RESID 59 (A): C 176.966 176.966 177.780 -0.814 RESID 59 (A): CA 52.142 52.142 52.239 -0.097 RESID 59 (A): CB 19.235 19.235 20.182 -0.947 RESID 59 (A): H 7.506 7.506 7.709 -0.203 RESID 60 (I): N 120.027 120.027 121.285 -1.258 RESID 60 (I): HA 4.067 4.067 3.826 0.241 RESID 60 (I): C 175.009 175.009 176.469 -1.460 RESID 60 (I): CA 60.557 60.557 62.419 -1.862 RESID 60 (I): CB 37.427 37.427 36.625 0.802 RESID 60 (I): H 7.184 7.184 8.298 -1.114 RESID 61 (A): N 130.970 130.970 130.640 0.330 RESID 61 (A): HA 4.151 4.151 4.111 0.040 RESID 61 (A): C 177.709 177.709 177.493 0.216 RESID 61 (A): CA 53.789 53.789 54.023 -0.234 RESID 61 (A): CB 18.322 18.322 18.385 -0.063 RESID 61 (A): H 8.486 8.486 8.711 -0.225 RESID 62 (D): N 114.991 114.991 116.294 -1.303 RESID 62 (D): HA 4.479 4.479 4.745 -0.266 RESID 62 (D): C 174.354 174.354 174.955 -0.601 RESID 62 (D): CA 52.461 52.461 53.240 -0.779 RESID 62 (D): CB 37.900 37.900 40.729 -2.829 RESID 62 (D): H 8.543 8.543 8.068 0.475 RESID 63 (L): N 118.657 118.657 123.320 -4.663 RESID 63 (L): HA 3.766 3.766 4.151 -0.385 RESID 63 (L): C 175.646 175.646 175.614 0.032 RESID 63 (L): CA 55.561 55.561 55.267 0.294 RESID 63 (L): CB 42.180 42.180 41.738 0.442 RESID 63 (L): H 7.012 7.012 7.818 -0.806 RESID 64 (N): N 125.123 125.123 126.467 -1.344 RESID 64 (N): HA 4.711 4.711 4.762 -0.051 RESID 64 (N): C 175.086 175.086 175.860 -0.774 RESID 64 (N): CA 51.664 51.664 51.697 -0.033 RESID 64 (N): CB 37.101 37.101 38.214 -1.113 RESID 64 (N): H 8.947 8.947 8.029 0.918 RESID 65 (L): N 126.541 126.541 125.143 1.398 RESID 65 (L): HA 3.915 3.915 3.737 0.178 RESID 65 (L): C 179.923 179.923 178.429 1.494 RESID 65 (L): CA 57.744 57.744 58.298 -0.554 RESID 65 (L): CB 40.932 40.932 41.375 -0.443 RESID 65 (L): H 8.515 8.515 7.921 0.594 RESID 66 (N): N 119.258 119.258 116.936 2.322 RESID 66 (N): HA 4.515 4.515 4.438 0.077 RESID 66 (N): C 177.832 177.832 177.483 0.349 RESID 66 (N): CA 55.848 55.848 56.148 -0.300 RESID 66 (N): CB 37.670 37.670 37.663 0.006 RESID 66 (N): H 8.376 8.376 8.321 0.055 RESID 67 (A): N 125.139 125.139 122.973 2.166 RESID 67 (A): HA 4.144 4.144 4.154 -0.010 RESID 67 (A): C 180.849 180.849 178.711 2.138 RESID 67 (A): CA 53.639 53.639 54.582 -0.943 RESID 67 (A): CB 17.340 17.340 18.210 -0.870 RESID 67 (A): H 7.835 7.835 7.980 -0.145 RESID 68 (A): N 119.901 119.901 120.146 -0.245 RESID 68 (A): HA 3.959 3.959 4.082 -0.123 RESID 68 (A): C 178.092 178.092 178.513 -0.421 RESID 68 (A): CA 54.893 54.893 54.184 0.709 RESID 68 (A): CB 17.324 17.324 18.535 -1.212 RESID 68 (A): H 8.187 8.187 8.363 -0.176 RESID 69 (A): N 118.169 118.169 119.767 -1.598 RESID 69 (A): HA 4.233 4.233 4.443 -0.210 RESID 69 (A): C 179.953 179.953 179.552 0.401 RESID 69 (A): CA 54.247 54.247 54.127 0.120 RESID 69 (A): CB 17.943 17.943 19.629 -1.686 RESID 69 (A): H 7.987 7.987 8.051 -0.064 RESID 70 (G): N 102.097 102.097 107.650 -5.553 RESID 70 (G): C 173.713 173.713 175.890 -2.177 RESID 70 (G): CA 44.759 44.759 46.270 -1.511 RESID 70 (G): H 7.736 7.736 7.813 -0.077 RESID 71 (L): N 121.365 121.365 123.629 -2.264 RESID 71 (L): HA 4.384 4.384 4.207 0.177 RESID 71 (L): C 173.650 173.650 175.747 -2.097 RESID 71 (L): CA 59.180 59.180 59.524 -0.344 RESID 71 (L): CB 39.573 39.573 40.032 -0.459 RESID 71 (L): H 7.180 7.180 8.532 -1.352 RESID 72 (P): HA 3.870 3.870 4.245 -0.375 RESID 72 (P): CA 67.297 67.297 65.329 1.968 RESID 72 (P): CB 30.585 30.585 30.865 -0.280 RESID 73 (A): N 119.120 119.120 119.305 -0.185 RESID 73 (A): HA 4.108 4.108 4.207 -0.099 RESID 73 (A): C 181.784 181.784 178.957 2.827 RESID 73 (A): CA 54.924 54.924 54.537 0.387 RESID 73 (A): CB 17.718 17.718 18.380 -0.662 RESID 73 (A): H 7.959 7.959 7.828 0.131 RESID 74 (K): N 119.785 119.785 117.197 2.588 RESID 74 (K): HA 4.059 4.059 4.533 -0.474 RESID 74 (K): C 178.488 178.488 178.569 -0.081 RESID 74 (K): CA 58.725 58.725 57.289 1.436 RESID 74 (K): CB 32.390 32.390 33.413 -1.023 RESID 74 (K): H 8.259 8.259 7.502 0.757 RESID 75 (C): N 114.446 114.446 116.032 -1.586 RESID 75 (C): HA 4.759 4.759 4.143 0.616 RESID 75 (C): C 174.445 174.445 176.134 -1.689 RESID 75 (C): CA 52.907 52.907 61.489 -8.582 RESID 75 (C): CB 35.891 35.891 26.863 9.028 RESID 75 (C): H 7.807 7.807 8.553 -0.746 RESID 76 (G): N 110.871 110.871 102.945 7.926 RESID 76 (G): C 173.789 173.789 175.014 -1.225 RESID 76 (G): CA 46.203 46.203 44.969 1.234 RESID 76 (G): H 7.987 7.987 7.488 0.499 RESID 77 (V): N 119.259 119.259 122.555 -3.296 RESID 77 (V): HA 4.149 4.149 4.048 0.101 RESID 77 (V): C 173.606 173.606 176.415 -2.809 RESID 77 (V): CA 60.010 60.010 62.122 -2.112 RESID 77 (V): CB 33.888 33.888 30.204 3.684 RESID 77 (V): H 8.168 8.168 8.155 0.013 RESID 78 (N): N 125.739 125.739 118.694 7.045 RESID 78 (N): HA 4.687 4.687 4.400 0.287 RESID 78 (N): C 173.972 173.972 175.739 -1.767 RESID 78 (N): CA 51.804 51.804 55.931 -4.127 RESID 78 (N): CB 37.522 37.522 37.925 -0.403 RESID 78 (N): H 8.595 8.595 7.968 0.627 RESID 79 (I): N 123.269 123.269 119.091 4.178 RESID 79 (I): HA 4.407 4.407 3.912 0.495 RESID 79 (I): C 175.707 175.707 175.000 0.707 RESID 79 (I): CA 57.263 57.263 61.772 -4.508 RESID 79 (I): CB 38.692 38.692 37.868 0.824 RESID 79 (I): H 7.490 7.490 8.027 -0.537 RESID 80 (P): HA 4.545 4.545 4.379 0.166 RESID 80 (P): C 173.928 173.928 175.299 -1.371 RESID 80 (P): CA 63.769 63.769 63.285 0.484 RESID 80 (P): CB 30.333 30.333 30.558 -0.225 RESID 81 (Y): N 115.596 115.596 123.156 -7.560 RESID 81 (Y): HA 4.756 4.756 4.760 -0.004 RESID 81 (Y): C 172.554 172.554 173.833 -1.279 RESID 81 (Y): CA 54.217 54.217 56.492 -2.275 RESID 81 (Y): CB 39.435 39.435 42.683 -3.248 RESID 81 (Y): H 6.566 6.566 7.983 -1.417 RESID 82 (K): N 118.572 118.572 120.261 -1.689 RESID 82 (K): HA 4.407 4.407 4.632 -0.225 RESID 82 (K): C 176.795 176.795 174.509 2.286 RESID 82 (K): CA 54.523 54.523 55.362 -0.839 RESID 82 (K): CB 33.584 33.584 35.423 -1.839 RESID 82 (K): H 8.170 8.170 8.441 -0.272 RESID 83 (I): N 128.219 128.219 116.975 11.244 RESID 83 (I): HA 4.059 4.059 4.488 -0.429 RESID 83 (I): CA 61.386 61.386 58.959 2.427 RESID 83 (I): CB 35.648 35.648 38.484 -2.836 RESID 83 (I): H 9.374 9.374 8.504 0.870 RESID 84 (S): N 121.442 121.442 113.226 8.216 RESID 84 (S): HA 4.702 4.702 4.734 -0.032 RESID 84 (S): C 176.398 176.398 172.539 3.859 RESID 84 (S): CA 54.826 54.826 56.415 -1.589 RESID 84 (S): CB 64.454 64.454 64.108 0.346 RESID 84 (S): H 6.689 6.689 7.936 -1.247 RESID 85 (P): HA 4.563 4.563 4.473 0.090 RESID 85 (P): CA 63.711 63.711 64.289 -0.578 RESID 85 (P): CB 31.930 31.930 31.954 -0.024 RESID 86 (S): N 109.474 109.474 113.317 -3.843 RESID 86 (S): HA 4.638 4.638 4.582 0.056 RESID 86 (S): CA 56.757 56.757 57.423 -0.666 RESID 86 (S): CB 63.491 63.491 63.543 -0.052 RESID 86 (S): H 7.947 7.947 7.672 0.275 RESID 87 (T): HA 3.809 3.809 4.593 -0.784 RESID 87 (T): C 171.688 171.688 173.027 -1.339 RESID 87 (T): CA 63.765 63.765 61.470 2.295 RESID 87 (T): CB 69.896 69.896 70.376 -0.480 RESID 88 (D): N 124.634 124.634 124.468 0.166 RESID 88 (D): HA 4.789 4.789 4.763 0.026 RESID 88 (D): CA 51.746 51.746 52.632 -0.886 RESID 88 (D): CB 38.906 38.906 43.178 -4.272 RESID 88 (D): H 8.628 8.628 8.395 0.233 RESID 89 (C): N 125.452 125.452 118.912 6.540 RESID 89 (C): HA 4.425 4.425 4.629 -0.204 RESID 89 (C): C 175.346 175.346 175.189 0.157 RESID 89 (C): CA 54.899 54.899 58.493 -3.594 RESID 89 (C): CB 36.960 36.960 25.952 11.008 RESID 89 (C): H 8.647 8.647 8.763 -0.116 RESID 90 (N): N 116.267 116.267 117.664 -1.397 RESID 90 (N): HA 4.456 4.456 4.499 -0.043 RESID 90 (N): C 175.437 175.437 176.257 -0.820 RESID 90 (N): CA 54.691 54.691 55.176 -0.485 RESID 90 (N): CB 37.607 37.607 38.427 -0.820 RESID 90 (N): H 8.348 8.348 8.363 -0.015 RESID 91 (R): N 115.341 115.341 119.267 -3.926 RESID 91 (R): HA 4.322 4.322 4.244 0.078 RESID 91 (R): C 175.783 175.783 176.882 -1.099 RESID 91 (R): CA 54.915 54.915 56.238 -1.323 RESID 91 (R): CB 30.145 30.145 29.781 0.364 RESID 91 (R): H 7.133 7.133 7.814 -0.681 RESID 92 (V): N 121.309 121.309 122.069 -0.760 RESID 92 (V): HA 3.949 3.949 3.763 0.186 RESID 92 (V): C 174.084 174.084 175.994 -1.910 RESID 92 (V): CA 62.875 62.875 63.043 -0.168 RESID 92 (V): CB 32.316 32.316 30.559 1.757 RESID 92 (V): H 6.990 6.990 7.971 -0.981 N HA C CA CB H RESID 3 (C): -6.289 0.618 ----- -7.747 5.162 0.498 RESID 4 (G): 2.540 ----- ----- -0.337 ----- 0.830 RESID 5 (Q): 0.199 -0.086 -0.199 0.661 0.754 -0.214 RESID 6 (V): 0.572 0.078 -1.822 -0.664 -0.285 -0.767 RESID 7 (T): -0.090 -0.259 ----- -0.569 -0.173 1.019 RESID 8 (G): 0.076 ----- 1.023 0.292 ----- 0.395 RESID 9 (A): 0.085 -0.088 -1.098 0.352 -1.653 -0.197 RESID 10 (L): -6.240 -0.300 0.062 -1.096 0.402 -0.536 RESID 11 (A): 0.273 0.053 -0.129 0.322 -0.984 -0.149 RESID 12 (P): ----- 0.151 ----- 0.132 0.301 ----- RESID 13 (C): -1.763 0.066 -1.785 -6.185 14.858 1.403 RESID 14 (L): -0.291 -0.087 -2.015 1.258 -0.254 -0.060 RESID 15 (G): -1.369 ----- 1.605 0.042 ----- 0.193 RESID 16 (Y): 2.866 -0.283 -0.526 1.417 -0.549 1.041 RESID 17 (L): -0.375 -0.155 -3.343 -1.302 -0.173 0.140 RESID 18 (R): 0.078 -0.044 -0.389 -0.894 -0.046 -0.239 RESID 19 (T): 1.270 -0.121 -2.406 0.174 -0.670 0.325 RESID 20 (A): 2.118 0.160 -0.381 -2.293 -0.161 0.140 RESID 21 (G): 2.260 ----- -0.114 -0.320 ----- 0.447 RESID 22 (S): -3.024 0.205 ----- -2.632 0.146 -0.014 RESID 23 (V): -0.959 0.388 ----- -1.460 -0.776 0.165 RESID 24 (P): ----- -0.181 ----- -0.768 -0.275 ----- RESID 25 (V): -0.626 0.363 -0.090 -2.737 0.691 0.012 RESID 26 (P): ----- 0.015 ----- 0.000 -0.124 ----- RESID 27 (L): 2.493 -0.071 0.046 -0.401 0.958 0.222 RESID 28 (T): -4.449 -0.060 1.295 -1.337 -0.109 -0.174 RESID 29 (C): -1.930 0.128 -1.636 -2.323 11.748 -0.806 RESID 30 (C): -3.693 0.614 -0.181 -9.316 6.262 -0.608 RESID 31 (N): 0.476 0.070 0.341 -1.071 -0.773 0.540 RESID 32 (G): 3.328 ----- -0.900 0.331 ----- 0.040 RESID 33 (V): -1.065 -0.075 -0.192 -0.443 0.173 0.405 RESID 34 (R): 0.080 -0.084 -0.138 0.076 0.406 -0.246 RESID 35 (G): 0.209 ----- 0.049 0.144 ----- 0.286 RESID 36 (L): 0.560 0.206 -0.508 -0.952 -0.451 0.317 RESID 37 (N): -0.985 0.191 -0.522 -1.267 0.476 -0.371 RESID 38 (N): -2.730 -0.271 -0.974 -0.296 -0.610 0.209 RESID 39 (A): -2.279 0.058 -1.176 -1.043 -0.697 -0.340 RESID 40 (A): 0.559 0.286 -1.908 -1.267 -1.383 -0.730 RESID 41 (R): -2.173 0.131 0.638 -0.318 0.480 0.621 RESID 42 (T): -2.422 0.240 -0.911 -1.880 1.240 0.151 RESID 43 (T): -1.184 -0.402 -1.010 0.387 -0.222 0.226 RESID 44 (I): -2.785 0.067 0.243 -0.141 -0.219 0.252 RESID 45 (D): 2.465 0.169 -1.376 -0.367 0.353 -0.520 RESID 46 (R): 1.698 -0.063 -1.147 0.541 0.710 0.683 RESID 47 (R): 1.088 -0.421 -0.686 0.927 -0.468 0.511 RESID 48 (T): 0.792 0.001 -0.664 -0.548 -0.288 -0.103 RESID 49 (A): 0.487 -0.511 -1.932 0.492 -0.975 0.758 RESID 50 (C): -2.081 -0.460 -1.153 -2.771 8.381 -0.415 RESID 51 (N): 1.206 -0.046 0.828 -0.587 0.702 -0.194 RESID 52 (C): -0.389 0.337 0.263 -5.666 10.251 1.183 RESID 53 (L): 3.553 -0.075 -1.379 0.259 -0.592 0.343 RESID 54 (K): 2.018 0.100 -0.477 -0.059 1.249 0.038 RESID 55 (Q): -0.334 0.045 0.598 -0.739 -0.750 -0.215 RESID 56 (T): 1.989 -0.030 -0.915 0.487 -0.346 0.653 RESID 57 (A): -1.134 -0.193 -1.090 -0.530 -1.827 0.682 RESID 58 (N): -1.677 -0.090 -1.296 -0.232 0.788 -0.172 RESID 59 (A): -1.116 -0.001 -0.814 -0.097 -0.947 -0.203 RESID 60 (I): -1.258 0.241 -1.460 -1.862 0.802 -1.114 RESID 61 (A): 0.330 0.040 0.216 -0.234 -0.063 -0.225 RESID 62 (D): -1.303 -0.266 -0.601 -0.779 -2.829 0.475 RESID 63 (L): -4.663 -0.385 0.032 0.294 0.442 -0.806 RESID 64 (N): -1.344 -0.051 -0.774 -0.033 -1.113 0.918 RESID 65 (L): 1.398 0.178 1.494 -0.554 -0.443 0.594 RESID 66 (N): 2.322 0.077 0.349 -0.300 0.006 0.055 RESID 67 (A): 2.166 -0.010 2.138 -0.943 -0.870 -0.145 RESID 68 (A): -0.245 -0.123 -0.421 0.709 -1.212 -0.176 RESID 69 (A): -1.598 -0.210 0.401 0.120 -1.686 -0.064 RESID 70 (G): -5.553 ----- -2.177 -1.511 ----- -0.077 RESID 71 (L): -2.264 0.177 -2.097 -0.344 -0.459 -1.352 RESID 72 (P): ----- -0.375 ----- 1.968 -0.280 ----- RESID 73 (A): -0.185 -0.099 2.827 0.387 -0.662 0.131 RESID 74 (K): 2.588 -0.474 -0.081 1.436 -1.023 0.757 RESID 75 (C): -1.586 0.616 -1.689 -8.582 9.028 -0.746 RESID 76 (G): 7.926 ----- -1.225 1.234 ----- 0.499 RESID 77 (V): -3.296 0.101 -2.809 -2.112 3.684 0.013 RESID 78 (N): 7.045 0.287 -1.767 -4.127 -0.403 0.627 RESID 79 (I): 4.178 0.495 0.707 -4.508 0.824 -0.537 RESID 80 (P): ----- 0.166 -1.371 0.484 -0.225 ----- RESID 81 (Y): -7.560 -0.004 -1.279 -2.275 -3.248 -1.417 RESID 82 (K): -1.689 -0.225 2.286 -0.839 -1.839 -0.272 RESID 83 (I): 11.244 -0.429 ----- 2.427 -2.836 0.870 RESID 84 (S): 8.216 -0.032 3.859 -1.589 0.346 -1.247 RESID 85 (P): ----- 0.090 ----- -0.578 -0.024 ----- RESID 86 (S): -3.843 0.056 ----- -0.666 -0.052 0.275 RESID 87 (T): ----- -0.784 -1.339 2.295 -0.480 ----- RESID 88 (D): 0.166 0.026 ----- -0.886 -4.272 0.233 RESID 89 (C): 6.540 -0.204 0.157 -3.594 11.008 -0.116 RESID 90 (N): -1.397 -0.043 -0.820 -0.485 -0.820 -0.015 RESID 91 (R): -3.926 0.078 -1.099 -1.323 0.364 -0.681 RESID 92 (V): -0.760 0.186 -1.910 -0.168 1.757 -0.981 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 84 Average Difference: 0.069 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 99 Average Difference: -0.012 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.335 ppm Count: 78 Average Difference: 0.508 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 2.233 ppm Count: 91 Average Difference: 0.925 +/- 2.044 ppm DATA CS_STAT_INFO CB RMS: 3.298 ppm Count: 83 Average Difference: -0.651 +/- 3.253 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 84 Average Difference: -0.037 +/- 0.574 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 115.075 -1.095 RESID 2 (T): HA 4.807 4.807 4.671 0.136 RESID 2 (T): C 175.361 175.361 175.956 -0.595 RESID 2 (T): CA 58.659 58.659 60.898 -2.239 RESID 2 (T): CB 71.525 71.525 70.873 0.652 RESID 2 (T): H 8.298 8.298 8.121 0.177 RESID 3 (C): N 116.929 116.929 121.601 -4.672 RESID 3 (C): HA 4.720 4.720 4.070 0.650 RESID 3 (C): CA 54.110 54.110 61.728 -7.618 RESID 3 (C): CB 31.416 31.416 26.403 5.013 RESID 3 (C): H 9.330 9.330 8.937 0.393 RESID 4 (G): N 110.525 110.525 108.411 2.114 RESID 4 (G): CA 46.883 46.883 47.289 -0.406 RESID 4 (G): H 8.739 8.739 8.611 0.128 RESID 5 (Q): N 121.402 121.402 121.605 -0.203 RESID 5 (Q): HA 4.122 4.122 4.037 0.085 RESID 5 (Q): C 178.604 178.604 178.721 -0.117 RESID 5 (Q): CA 58.066 58.066 58.143 -0.077 RESID 5 (Q): CB 28.797 28.797 28.554 0.243 RESID 5 (Q): H 7.651 7.651 7.737 -0.085 RESID 6 (V): N 120.864 120.864 120.612 0.252 RESID 6 (V): HA 3.622 3.622 3.537 0.085 RESID 6 (V): C 176.268 176.268 177.870 -1.602 RESID 6 (V): CA 65.939 65.939 67.259 -1.320 RESID 6 (V): CB 31.034 31.034 31.441 -0.407 RESID 6 (V): H 7.566 7.566 7.853 -0.287 RESID 7 (T): N 113.871 113.871 115.090 -1.219 RESID 7 (T): HA 3.697 3.697 3.961 -0.264 RESID 7 (T): CA 65.959 65.959 66.478 -0.519 RESID 7 (T): CB 68.108 68.108 68.123 -0.015 RESID 7 (T): H 8.835 8.835 7.943 0.892 RESID 8 (G): N 108.517 108.517 108.485 0.032 RESID 8 (G): C 175.828 175.828 175.713 0.115 RESID 8 (G): CA 46.675 46.675 46.659 0.016 RESID 8 (G): H 7.900 7.900 7.682 0.218 RESID 9 (A): N 123.446 123.446 124.226 -0.780 RESID 9 (A): HA 4.160 4.160 4.324 -0.164 RESID 9 (A): C 177.583 177.583 179.329 -1.746 RESID 9 (A): CA 54.053 54.053 54.089 -0.035 RESID 9 (A): CB 17.914 17.914 19.172 -1.258 RESID 9 (A): H 7.483 7.483 8.106 -0.623 RESID 10 (L): N 112.012 112.012 117.971 -5.959 RESID 10 (L): HA 4.156 4.156 4.530 -0.374 RESID 10 (L): C 177.573 177.573 177.491 0.082 RESID 10 (L): CA 53.384 53.384 54.479 -1.095 RESID 10 (L): CB 42.102 42.102 41.018 1.084 RESID 10 (L): H 7.279 7.279 7.707 -0.428 RESID 11 (A): N 124.705 124.705 124.532 0.173 RESID 11 (A): HA 4.251 4.251 4.180 0.071 RESID 11 (A): C 176.754 176.754 176.806 -0.052 RESID 11 (A): CA 56.645 56.645 56.425 0.220 RESID 11 (A): CB 15.503 15.503 16.532 -1.029 RESID 11 (A): H 7.517 7.517 7.905 -0.389 RESID 12 (P): HA 4.663 4.663 4.509 0.154 RESID 12 (P): CA 64.423 64.423 64.241 0.182 RESID 12 (P): CB 31.214 31.214 30.868 0.346 RESID 13 (C): N 114.976 114.976 117.457 -2.481 RESID 13 (C): HA 4.618 4.618 4.510 0.108 RESID 13 (C): C 174.583 174.583 176.452 -1.869 RESID 13 (C): CA 53.992 53.992 60.991 -6.999 RESID 13 (C): CB 42.898 42.898 27.647 15.251 RESID 13 (C): H 8.801 8.801 7.634 1.167 RESID 14 (L): N 121.119 121.119 121.043 0.076 RESID 14 (L): HA 3.817 3.817 3.912 -0.095 RESID 14 (L): C 177.057 177.057 179.017 -1.960 RESID 14 (L): CA 59.303 59.303 57.947 1.356 RESID 14 (L): CB 40.871 40.871 41.202 -0.331 RESID 14 (L): H 7.665 7.665 7.770 -0.105 RESID 15 (G): N 105.845 105.845 106.434 -0.589 RESID 15 (G): C 176.947 176.947 175.325 1.622 RESID 15 (G): CA 46.859 46.859 46.654 0.205 RESID 15 (G): H 8.322 8.322 8.015 0.307 RESID 16 (Y): N 125.900 125.900 122.836 3.064 RESID 16 (Y): HA 4.004 4.004 4.192 -0.188 RESID 16 (Y): C 177.192 177.192 177.955 -0.763 RESID 16 (Y): CA 61.361 61.361 60.763 0.598 RESID 16 (Y): CB 37.906 37.906 38.450 -0.544 RESID 16 (Y): H 8.650 8.650 7.914 0.736 RESID 17 (L): N 117.280 117.280 117.463 -0.183 RESID 17 (L): HA 3.792 3.792 3.962 -0.170 RESID 17 (L): C 175.010 175.010 178.517 -3.507 RESID 17 (L): CA 56.221 56.221 57.406 -1.185 RESID 17 (L): CB 41.476 41.476 41.634 -0.158 RESID 17 (L): H 8.419 8.419 7.955 0.464 RESID 18 (R): N 115.416 115.416 116.254 -0.838 RESID 18 (R): HA 4.579 4.579 4.727 -0.148 RESID 18 (R): C 175.874 175.874 176.357 -0.483 RESID 18 (R): CA 55.322 55.322 55.974 -0.652 RESID 18 (R): CB 30.375 30.375 30.410 -0.035 RESID 18 (R): H 7.212 7.212 7.596 -0.384 RESID 19 (T): N 117.095 117.095 117.291 -0.196 RESID 19 (T): HA 4.296 4.296 4.309 -0.013 RESID 19 (T): C 173.038 173.038 173.505 -0.467 RESID 19 (T): CA 62.270 62.270 61.943 0.327 RESID 19 (T): CB 69.436 69.436 69.059 0.377 RESID 19 (T): H 7.462 7.462 7.437 0.025 RESID 20 (A): N 128.239 128.239 130.091 -1.852 RESID 20 (A): HA 4.151 4.151 4.285 -0.134 RESID 20 (A): C 177.148 177.148 177.633 -0.485 RESID 20 (A): CA 52.378 52.378 53.016 -0.638 RESID 20 (A): CB 18.697 18.697 19.047 -0.350 RESID 20 (A): H 8.607 8.607 8.389 0.218 RESID 21 (G): N 106.473 106.473 111.185 -4.712 RESID 21 (G): C 173.046 173.046 173.271 -0.225 RESID 21 (G): CA 44.516 44.516 44.302 0.214 RESID 21 (G): H 8.207 8.207 8.111 0.096 RESID 22 (S): N 115.592 115.592 116.787 -1.195 RESID 22 (S): HA 4.684 4.684 4.771 -0.087 RESID 22 (S): CA 56.763 56.763 58.136 -1.373 RESID 22 (S): CB 62.875 62.875 63.347 -0.472 RESID 22 (S): H 8.177 8.177 8.305 -0.128 RESID 23 (V): N 120.568 120.568 121.642 -1.074 RESID 23 (V): HA 4.817 4.817 4.606 0.211 RESID 23 (V): CA 58.256 58.256 59.094 -0.838 RESID 23 (V): CB 32.614 32.614 33.041 -0.427 RESID 23 (V): H 8.110 8.110 8.236 -0.126 RESID 24 (P): HA 4.400 4.400 4.568 -0.168 RESID 24 (P): CA 62.104 62.104 62.522 -0.418 RESID 24 (P): CB 31.625 31.625 32.249 -0.624 RESID 25 (V): N 122.444 122.444 120.974 1.470 RESID 25 (V): HA 3.666 3.666 3.361 0.305 RESID 25 (V): C 174.735 174.735 174.740 -0.005 RESID 25 (V): CA 58.474 58.474 60.710 -2.236 RESID 25 (V): CB 32.625 32.625 31.598 1.027 RESID 25 (V): H 8.187 8.187 8.298 -0.111 RESID 26 (P): HA 4.437 4.437 4.360 0.077 RESID 26 (P): CA 62.431 62.431 62.337 0.094 RESID 26 (P): CB 32.069 32.069 32.131 -0.062 RESID 27 (L): N 128.747 128.747 128.309 0.438 RESID 27 (L): HA 3.982 3.982 4.040 -0.058 RESID 27 (L): C 178.619 178.619 178.061 0.558 RESID 27 (L): CA 58.471 58.471 58.776 -0.305 RESID 27 (L): CB 41.085 41.085 41.316 -0.232 RESID 27 (L): H 8.871 8.871 8.490 0.381 RESID 28 (T): N 107.667 107.667 111.064 -3.397 RESID 28 (T): HA 3.962 3.962 3.934 0.028 RESID 28 (T): C 177.771 177.771 176.322 1.449 RESID 28 (T): CA 64.160 64.160 65.572 -1.412 RESID 28 (T): CB 67.597 67.597 67.927 -0.330 RESID 28 (T): H 8.219 8.219 8.326 -0.107 RESID 29 (C): N 118.564 118.564 120.628 -2.064 RESID 29 (C): HA 4.471 4.471 4.333 0.138 RESID 29 (C): C 175.191 175.191 176.799 -1.608 RESID 29 (C): CA 58.136 58.136 60.377 -2.241 RESID 29 (C): CB 37.170 37.170 25.463 11.707 RESID 29 (C): H 7.177 7.177 7.892 -0.715 RESID 30 (C): N 117.371 117.371 121.124 -3.753 RESID 30 (C): HA 4.656 4.656 4.000 0.656 RESID 30 (C): C 177.101 177.101 177.160 -0.059 RESID 30 (C): CA 54.440 54.440 63.400 -8.960 RESID 30 (C): CB 31.989 31.989 25.635 6.354 RESID 30 (C): H 7.522 7.522 8.101 -0.579 RESID 31 (N): N 119.039 119.039 118.219 0.820 RESID 31 (N): HA 4.468 4.468 4.344 0.124 RESID 31 (N): C 178.119 178.119 177.693 0.426 RESID 31 (N): CA 55.778 55.778 56.284 -0.506 RESID 31 (N): CB 36.964 36.964 38.308 -1.344 RESID 31 (N): H 8.703 8.703 8.143 0.560 RESID 32 (G): N 111.440 111.440 108.545 2.895 RESID 32 (G): C 175.147 175.147 175.998 -0.851 RESID 32 (G): CA 47.058 47.058 46.600 0.458 RESID 32 (G): H 7.744 7.744 7.739 0.005 RESID 33 (V): N 122.106 122.106 122.945 -0.839 RESID 33 (V): HA 3.470 3.470 3.530 -0.060 RESID 33 (V): C 177.344 177.344 177.670 -0.326 RESID 33 (V): CA 66.135 66.135 66.333 -0.198 RESID 33 (V): CB 31.530 31.530 31.504 0.026 RESID 33 (V): H 8.139 8.139 7.746 0.393 RESID 34 (R): N 119.957 119.957 120.323 -0.366 RESID 34 (R): HA 3.869 3.869 3.984 -0.115 RESID 34 (R): C 178.641 178.641 178.493 0.148 RESID 34 (R): CA 59.563 59.563 59.195 0.368 RESID 34 (R): CB 29.978 29.978 29.635 0.343 RESID 34 (R): H 8.452 8.452 8.733 -0.281 RESID 35 (G): N 106.891 106.891 106.266 0.625 RESID 35 (G): C 176.413 176.413 176.523 -0.110 RESID 35 (G): CA 46.653 46.653 46.783 -0.130 RESID 35 (G): H 8.062 8.062 7.766 0.296 RESID 36 (L): N 123.784 123.784 123.103 0.681 RESID 36 (L): HA 4.077 4.077 3.950 0.127 RESID 36 (L): C 177.848 177.848 178.262 -0.414 RESID 36 (L): CA 57.160 57.160 57.780 -0.620 RESID 36 (L): CB 41.162 41.162 41.745 -0.583 RESID 36 (L): H 8.119 8.119 7.652 0.467 RESID 37 (N): N 116.442 116.442 117.551 -1.109 RESID 37 (N): HA 4.507 4.507 4.315 0.192 RESID 37 (N): C 176.799 176.799 176.866 -0.067 RESID 37 (N): CA 55.501 55.501 56.417 -0.916 RESID 37 (N): CB 38.980 38.980 38.553 0.427 RESID 37 (N): H 7.847 7.847 8.062 -0.215 RESID 38 (N): N 115.049 115.049 117.611 -2.562 RESID 38 (N): HA 4.421 4.421 4.641 -0.220 RESID 38 (N): C 175.620 175.620 175.904 -0.284 RESID 38 (N): CA 54.393 54.393 54.527 -0.134 RESID 38 (N): CB 38.079 38.079 39.390 -1.311 RESID 38 (N): H 7.982 7.982 7.685 0.297 RESID 39 (A): N 119.826 119.826 121.759 -1.933 RESID 39 (A): HA 4.269 4.269 4.190 0.079 RESID 39 (A): C 176.587 176.587 178.229 -1.642 RESID 39 (A): CA 52.527 52.527 53.662 -1.135 RESID 39 (A): CB 18.507 18.507 19.073 -0.566 RESID 39 (A): H 7.624 7.624 7.722 -0.098 RESID 40 (A): N 120.950 120.950 120.573 0.377 RESID 40 (A): HA 4.642 4.642 4.133 0.509 RESID 40 (A): C 174.615 174.615 176.689 -2.074 RESID 40 (A): CA 50.169 50.169 52.549 -2.380 RESID 40 (A): CB 17.604 17.604 18.287 -0.683 RESID 40 (A): H 7.290 7.290 7.752 -0.462 RESID 41 (R): N 122.802 122.802 123.906 -1.104 RESID 41 (R): HA 4.478 4.478 4.306 0.172 RESID 41 (R): C 176.177 176.177 175.513 0.664 RESID 41 (R): CA 56.365 56.365 56.475 -0.110 RESID 41 (R): CB 31.618 31.618 31.194 0.424 RESID 41 (R): H 9.046 9.046 8.318 0.728 RESID 42 (T): N 108.733 108.733 109.389 -0.656 RESID 42 (T): HA 4.740 4.740 4.504 0.236 RESID 42 (T): C 174.689 174.689 175.640 -0.951 RESID 42 (T): CA 58.871 58.871 59.945 -1.074 RESID 42 (T): CB 72.072 72.072 71.633 0.438 RESID 42 (T): H 7.739 7.739 7.420 0.319 RESID 43 (T): N 119.812 119.812 120.945 -1.133 RESID 43 (T): HA 3.847 3.847 3.953 -0.106 RESID 43 (T): C 175.620 175.620 176.105 -0.485 RESID 43 (T): CA 67.260 67.260 66.637 0.623 RESID 43 (T): CB 68.592 68.592 68.417 0.175 RESID 43 (T): H 8.836 8.836 8.802 0.034 RESID 44 (I): N 118.906 118.906 121.994 -3.088 RESID 44 (I): HA 3.757 3.757 3.629 0.128 RESID 44 (I): C 178.108 178.108 177.798 0.310 RESID 44 (I): CA 63.926 63.926 64.991 -1.065 RESID 44 (I): CB 37.142 37.142 37.579 -0.437 RESID 44 (I): H 8.101 8.101 8.018 0.083 RESID 45 (D): N 122.298 122.298 119.708 2.590 RESID 45 (D): HA 4.425 4.425 4.355 0.070 RESID 45 (D): C 177.785 177.785 179.193 -1.408 RESID 45 (D): CA 57.295 57.295 57.465 -0.170 RESID 45 (D): CB 40.548 40.548 40.086 0.462 RESID 45 (D): H 7.680 7.680 8.239 -0.559 RESID 46 (R): N 120.337 120.337 119.200 1.137 RESID 46 (R): HA 3.876 3.876 3.947 -0.071 RESID 46 (R): C 177.807 177.807 178.622 -0.815 RESID 46 (R): CA 60.277 60.277 59.783 0.494 RESID 46 (R): CB 30.939 30.939 30.279 0.660 RESID 46 (R): H 8.515 8.515 8.048 0.467 RESID 47 (R): N 119.948 119.948 117.915 2.033 RESID 47 (R): HA 3.665 3.665 4.109 -0.444 RESID 47 (R): C 178.290 178.290 178.737 -0.447 RESID 47 (R): CA 60.686 60.686 58.990 1.696 RESID 47 (R): CB 29.376 29.376 29.441 -0.065 RESID 47 (R): H 8.514 8.514 8.132 0.382 RESID 48 (T): N 117.694 117.694 117.103 0.591 RESID 48 (T): HA 3.942 3.942 3.935 0.007 RESID 48 (T): C 175.681 175.681 176.167 -0.486 RESID 48 (T): CA 66.372 66.372 67.099 -0.727 RESID 48 (T): CB 68.274 68.274 68.351 -0.077 RESID 48 (T): H 8.269 8.269 8.454 -0.185 RESID 49 (A): N 124.040 124.040 123.655 0.385 RESID 49 (A): HA 3.654 3.654 4.048 -0.394 RESID 49 (A): C 177.390 177.390 178.837 -1.447 RESID 49 (A): CA 55.805 55.805 55.473 0.332 RESID 49 (A): CB 16.984 16.984 18.056 -1.072 RESID 49 (A): H 8.550 8.550 7.794 0.756 RESID 50 (C): N 116.329 116.329 117.446 -1.117 RESID 50 (C): HA 3.545 3.545 4.064 -0.519 RESID 50 (C): C 175.828 175.828 177.184 -1.356 RESID 50 (C): CA 60.131 60.131 62.099 -1.968 RESID 50 (C): CB 34.259 34.259 25.212 9.047 RESID 50 (C): H 7.989 7.989 8.282 -0.293 RESID 51 (N): N 120.444 120.444 117.746 2.698 RESID 51 (N): HA 4.378 4.378 4.691 -0.313 RESID 51 (N): C 178.199 178.199 177.525 0.674 RESID 51 (N): CA 56.565 56.565 55.422 1.143 RESID 51 (N): CB 38.593 38.593 37.673 0.919 RESID 51 (N): H 8.323 8.323 8.108 0.215 RESID 52 (C): N 119.488 119.488 120.513 -1.025 RESID 52 (C): HA 4.373 4.373 4.143 0.230 RESID 52 (C): C 177.254 177.254 176.839 0.415 RESID 52 (C): CA 57.075 57.075 61.716 -4.641 RESID 52 (C): CB 36.261 36.261 25.694 10.567 RESID 52 (C): H 8.782 8.782 8.087 0.695 RESID 53 (L): N 122.617 122.617 119.002 3.615 RESID 53 (L): HA 3.901 3.901 4.334 -0.433 RESID 53 (L): C 177.359 177.359 178.575 -1.216 RESID 53 (L): CA 57.761 57.761 57.280 0.481 RESID 53 (L): CB 41.156 41.156 42.170 -1.014 RESID 53 (L): H 8.549 8.549 8.384 0.165 RESID 54 (K): N 122.313 122.313 119.118 3.195 RESID 54 (K): HA 4.000 4.000 3.835 0.165 RESID 54 (K): C 178.656 178.656 179.088 -0.432 RESID 54 (K): CA 59.520 59.520 59.475 0.045 RESID 54 (K): CB 33.175 33.175 31.639 1.536 RESID 54 (K): H 8.409 8.409 7.784 0.625 RESID 55 (Q): N 117.604 117.604 118.123 -0.519 RESID 55 (Q): HA 4.122 4.122 4.027 0.095 RESID 55 (Q): C 179.074 179.074 178.459 0.615 RESID 55 (Q): CA 58.354 58.354 59.335 -0.981 RESID 55 (Q): CB 27.875 27.875 28.419 -0.544 RESID 55 (Q): H 7.735 7.735 8.595 -0.860 RESID 56 (T): N 118.464 118.464 115.990 2.474 RESID 56 (T): HA 3.884 3.884 4.027 -0.143 RESID 56 (T): C 175.389 175.389 176.265 -0.876 RESID 56 (T): CA 66.829 66.829 65.742 1.087 RESID 56 (T): CB 68.401 68.401 68.719 -0.318 RESID 56 (T): H 8.091 8.091 7.708 0.383 RESID 57 (A): N 121.609 121.609 123.765 -2.156 RESID 57 (A): HA 3.852 3.852 4.092 -0.240 RESID 57 (A): C 178.061 178.061 180.211 -2.150 RESID 57 (A): CA 54.457 54.457 55.135 -0.678 RESID 57 (A): CB 16.448 16.448 18.213 -1.765 RESID 57 (A): H 8.619 8.619 8.453 0.166 RESID 58 (N): N 113.169 113.169 116.582 -3.413 RESID 58 (N): HA 4.446 4.446 4.465 -0.019 RESID 58 (N): C 174.706 174.706 176.340 -1.634 RESID 58 (N): CA 54.894 54.894 55.395 -0.500 RESID 58 (N): CB 39.606 39.606 38.404 1.202 RESID 58 (N): H 7.695 7.695 8.507 -0.812 RESID 59 (A): N 119.952 119.952 120.438 -0.486 RESID 59 (A): HA 4.382 4.382 4.286 0.096 RESID 59 (A): C 176.966 176.966 177.884 -0.918 RESID 59 (A): CA 52.142 52.142 52.370 -0.228 RESID 59 (A): CB 19.235 19.235 19.516 -0.281 RESID 59 (A): H 7.506 7.506 7.308 0.198 RESID 60 (I): N 120.027 120.027 120.839 -0.812 RESID 60 (I): HA 4.067 4.067 3.905 0.162 RESID 60 (I): C 175.009 175.009 176.334 -1.325 RESID 60 (I): CA 60.557 60.557 61.843 -1.286 RESID 60 (I): CB 37.427 37.427 37.871 -0.444 RESID 60 (I): H 7.184 7.184 7.334 -0.150 RESID 61 (A): N 130.970 130.970 129.956 1.014 RESID 61 (A): HA 4.151 4.151 4.087 0.064 RESID 61 (A): C 177.709 177.709 177.233 0.476 RESID 61 (A): CA 53.789 53.789 54.101 -0.312 RESID 61 (A): CB 18.322 18.322 18.977 -0.655 RESID 61 (A): H 8.486 8.486 8.626 -0.140 RESID 62 (D): N 114.991 114.991 116.204 -1.213 RESID 62 (D): HA 4.479 4.479 4.789 -0.310 RESID 62 (D): C 174.354 174.354 174.835 -0.481 RESID 62 (D): CA 52.461 52.461 53.711 -1.250 RESID 62 (D): CB 37.900 37.900 40.947 -3.046 RESID 62 (D): H 8.543 8.543 7.876 0.667 RESID 63 (L): N 118.657 118.657 121.828 -3.171 RESID 63 (L): HA 3.766 3.766 4.500 -0.734 RESID 63 (L): C 175.646 175.646 175.046 0.600 RESID 63 (L): CA 55.561 55.561 54.356 1.205 RESID 63 (L): CB 42.180 42.180 42.761 -0.581 RESID 63 (L): H 7.012 7.012 7.655 -0.643 RESID 64 (N): N 125.123 125.123 126.669 -1.546 RESID 64 (N): HA 4.711 4.711 4.718 -0.007 RESID 64 (N): C 175.086 175.086 175.919 -0.833 RESID 64 (N): CA 51.664 51.664 51.910 -0.246 RESID 64 (N): CB 37.101 37.101 37.865 -0.764 RESID 64 (N): H 8.947 8.947 8.252 0.695 RESID 65 (L): N 126.541 126.541 124.505 2.036 RESID 65 (L): HA 3.915 3.915 3.796 0.119 RESID 65 (L): C 179.923 179.923 178.352 1.571 RESID 65 (L): CA 57.744 57.744 57.633 0.111 RESID 65 (L): CB 40.932 40.932 41.273 -0.341 RESID 65 (L): H 8.515 8.515 8.132 0.383 RESID 66 (N): N 119.258 119.258 117.776 1.482 RESID 66 (N): HA 4.515 4.515 4.551 -0.036 RESID 66 (N): C 177.832 177.832 177.158 0.674 RESID 66 (N): CA 55.848 55.848 56.051 -0.203 RESID 66 (N): CB 37.670 37.670 37.698 -0.028 RESID 66 (N): H 8.376 8.376 7.783 0.593 RESID 67 (A): N 125.139 125.139 121.781 3.358 RESID 67 (A): HA 4.144 4.144 4.235 -0.091 RESID 67 (A): C 180.849 180.849 178.716 2.133 RESID 67 (A): CA 53.639 53.639 54.071 -0.432 RESID 67 (A): CB 17.340 17.340 18.110 -0.770 RESID 67 (A): H 7.835 7.835 7.836 -0.001 RESID 68 (A): N 119.901 119.901 118.882 1.019 RESID 68 (A): HA 3.959 3.959 4.209 -0.250 RESID 68 (A): C 178.092 178.092 177.724 0.368 RESID 68 (A): CA 54.893 54.893 53.585 1.308 RESID 68 (A): CB 17.324 17.324 18.959 -1.635 RESID 68 (A): H 8.187 8.187 8.479 -0.292 RESID 69 (A): N 118.169 118.169 120.868 -2.699 RESID 69 (A): HA 4.233 4.233 4.197 0.036 RESID 69 (A): C 179.953 179.953 179.428 0.525 RESID 69 (A): CA 54.247 54.247 54.480 -0.233 RESID 69 (A): CB 17.943 17.943 19.200 -1.256 RESID 69 (A): H 7.987 7.987 7.477 0.510 RESID 70 (G): N 102.097 102.097 106.521 -4.424 RESID 70 (G): C 173.713 173.713 175.664 -1.951 RESID 70 (G): CA 44.759 44.759 46.293 -1.534 RESID 70 (G): H 7.736 7.736 7.724 0.012 RESID 71 (L): N 121.365 121.365 123.494 -2.129 RESID 71 (L): HA 4.384 4.384 4.161 0.223 RESID 71 (L): C 173.650 173.650 175.818 -2.168 RESID 71 (L): CA 59.180 59.180 59.361 -0.181 RESID 71 (L): CB 39.573 39.573 40.050 -0.477 RESID 71 (L): H 7.180 7.180 7.655 -0.475 RESID 72 (P): HA 3.870 3.870 4.249 -0.379 RESID 72 (P): CA 67.297 67.297 65.184 2.113 RESID 72 (P): CB 30.585 30.585 30.894 -0.309 RESID 73 (A): N 119.120 119.120 119.147 -0.027 RESID 73 (A): HA 4.108 4.108 4.118 -0.010 RESID 73 (A): C 181.784 181.784 178.966 2.818 RESID 73 (A): CA 54.924 54.924 54.314 0.610 RESID 73 (A): CB 17.718 17.718 18.373 -0.655 RESID 73 (A): H 7.959 7.959 7.787 0.172 RESID 74 (K): N 119.785 119.785 117.319 2.466 RESID 74 (K): HA 4.059 4.059 4.442 -0.383 RESID 74 (K): C 178.488 178.488 178.629 -0.141 RESID 74 (K): CA 58.725 58.725 57.335 1.390 RESID 74 (K): CB 32.390 32.390 33.383 -0.993 RESID 74 (K): H 8.259 8.259 7.559 0.700 RESID 75 (C): N 114.446 114.446 117.055 -2.609 RESID 75 (C): HA 4.759 4.759 4.091 0.668 RESID 75 (C): C 174.445 174.445 175.954 -1.509 RESID 75 (C): CA 52.907 52.907 62.268 -9.361 RESID 75 (C): CB 35.891 35.891 27.067 8.824 RESID 75 (C): H 7.807 7.807 8.498 -0.691 RESID 76 (G): N 110.871 110.871 102.597 8.274 RESID 76 (G): C 173.789 173.789 175.090 -1.301 RESID 76 (G): CA 46.203 46.203 45.239 0.964 RESID 76 (G): H 7.987 7.987 7.461 0.526 RESID 77 (V): N 119.259 119.259 122.421 -3.162 RESID 77 (V): HA 4.149 4.149 4.010 0.139 RESID 77 (V): C 173.606 173.606 176.365 -2.759 RESID 77 (V): CA 60.010 60.010 61.827 -1.817 RESID 77 (V): CB 33.888 33.888 29.813 4.075 RESID 77 (V): H 8.168 8.168 7.821 0.347 RESID 78 (N): N 125.739 125.739 119.821 5.918 RESID 78 (N): HA 4.687 4.687 4.475 0.212 RESID 78 (N): C 173.972 173.972 175.573 -1.601 RESID 78 (N): CA 51.804 51.804 55.840 -4.036 RESID 78 (N): CB 37.522 37.522 38.636 -1.115 RESID 78 (N): H 8.595 8.595 7.954 0.641 RESID 79 (I): N 123.269 123.269 119.050 4.219 RESID 79 (I): HA 4.407 4.407 3.975 0.432 RESID 79 (I): C 175.707 175.707 174.860 0.847 RESID 79 (I): CA 57.263 57.263 61.882 -4.619 RESID 79 (I): CB 38.692 38.692 37.930 0.762 RESID 79 (I): H 7.490 7.490 8.131 -0.641 RESID 80 (P): HA 4.545 4.545 4.387 0.158 RESID 80 (P): C 173.928 173.928 175.455 -1.527 RESID 80 (P): CA 63.769 63.769 63.411 0.358 RESID 80 (P): CB 30.333 30.333 30.674 -0.341 RESID 81 (Y): N 115.596 115.596 122.262 -6.666 RESID 81 (Y): HA 4.756 4.756 4.610 0.146 RESID 81 (Y): C 172.554 172.554 173.993 -1.439 RESID 81 (Y): CA 54.217 54.217 58.049 -3.832 RESID 81 (Y): CB 39.435 39.435 42.102 -2.667 RESID 81 (Y): H 6.566 6.566 7.903 -1.337 RESID 82 (K): N 118.572 118.572 121.309 -2.737 RESID 82 (K): HA 4.407 4.407 4.743 -0.336 RESID 82 (K): C 176.795 176.795 176.832 -0.037 RESID 82 (K): CA 54.523 54.523 54.798 -0.275 RESID 82 (K): CB 33.584 33.584 35.140 -1.556 RESID 82 (K): H 8.170 8.170 8.480 -0.310 RESID 83 (I): N 128.219 128.219 119.722 8.497 RESID 83 (I): HA 4.059 4.059 3.989 0.070 RESID 83 (I): CA 61.386 61.386 62.007 -0.621 RESID 83 (I): CB 35.648 35.648 38.881 -3.233 RESID 83 (I): H 9.374 9.374 8.765 0.609 RESID 84 (S): N 121.442 121.442 110.241 11.201 RESID 84 (S): HA 4.702 4.702 4.226 0.476 RESID 84 (S): C 176.398 176.398 173.130 3.268 RESID 84 (S): CA 54.826 54.826 57.896 -3.070 RESID 84 (S): CB 64.454 64.454 62.440 2.014 RESID 84 (S): H 6.689 6.689 8.115 -1.426 RESID 85 (P): HA 4.563 4.563 4.380 0.183 RESID 85 (P): CA 63.711 63.711 64.013 -0.302 RESID 85 (P): CB 31.930 31.930 31.862 0.068 RESID 86 (S): N 109.474 109.474 115.264 -5.790 RESID 86 (S): HA 4.638 4.638 4.583 0.055 RESID 86 (S): CA 56.757 56.757 57.075 -0.318 RESID 86 (S): CB 63.491 63.491 64.172 -0.681 RESID 86 (S): H 7.947 7.947 7.729 0.218 RESID 87 (T): HA 3.809 3.809 4.345 -0.536 RESID 87 (T): C 171.688 171.688 174.981 -3.293 RESID 87 (T): CA 63.765 63.765 63.821 -0.056 RESID 87 (T): CB 69.896 69.896 69.198 0.698 RESID 88 (D): N 124.634 124.634 126.808 -2.174 RESID 88 (D): HA 4.789 4.789 4.785 0.004 RESID 88 (D): CA 51.746 51.746 53.761 -2.015 RESID 88 (D): CB 38.906 38.906 41.093 -2.187 RESID 88 (D): H 8.628 8.628 8.727 -0.099 RESID 89 (C): N 125.452 125.452 118.626 6.826 RESID 89 (C): HA 4.425 4.425 4.098 0.327 RESID 89 (C): C 175.346 175.346 176.186 -0.840 RESID 89 (C): CA 54.899 54.899 60.799 -5.900 RESID 89 (C): CB 36.960 36.960 26.355 10.605 RESID 89 (C): H 8.647 8.647 8.542 0.105 RESID 90 (N): N 116.267 116.267 116.677 -0.410 RESID 90 (N): HA 4.456 4.456 4.421 0.035 RESID 90 (N): C 175.437 175.437 176.316 -0.879 RESID 90 (N): CA 54.691 54.691 55.622 -0.931 RESID 90 (N): CB 37.607 37.607 38.127 -0.520 RESID 90 (N): H 8.348 8.348 8.552 -0.204 RESID 91 (R): N 115.341 115.341 116.766 -1.425 RESID 91 (R): HA 4.322 4.322 4.311 0.011 RESID 91 (R): C 175.783 175.783 176.506 -0.723 RESID 91 (R): CA 54.915 54.915 56.828 -1.913 RESID 91 (R): CB 30.145 30.145 31.425 -1.280 RESID 91 (R): H 7.133 7.133 7.960 -0.827 RESID 92 (V): N 121.309 121.309 121.607 -0.298 RESID 92 (V): HA 3.949 3.949 3.718 0.231 RESID 92 (V): C 174.084 174.084 175.943 -1.859 RESID 92 (V): CA 62.875 62.875 63.094 -0.219 RESID 92 (V): CB 32.316 32.316 30.207 2.109 RESID 92 (V): H 6.990 6.990 7.903 -0.913 N HA C CA CB H RESID 3 (C): -4.672 0.650 ----- -7.618 5.013 0.393 RESID 4 (G): 2.114 ----- ----- -0.406 ----- 0.128 RESID 5 (Q): -0.203 0.085 -0.117 -0.077 0.243 -0.085 RESID 6 (V): 0.252 0.085 -1.602 -1.320 -0.407 -0.287 RESID 7 (T): -1.219 -0.264 ----- -0.519 -0.015 0.892 RESID 8 (G): 0.032 ----- 0.115 0.016 ----- 0.218 RESID 9 (A): -0.780 -0.164 -1.746 -0.035 -1.258 -0.623 RESID 10 (L): -5.959 -0.374 0.082 -1.095 1.084 -0.428 RESID 11 (A): 0.173 0.071 -0.052 0.220 -1.029 -0.389 RESID 12 (P): ----- 0.154 ----- 0.182 0.346 ----- RESID 13 (C): -2.481 0.108 -1.869 -6.999 15.251 1.167 RESID 14 (L): 0.076 -0.095 -1.960 1.356 -0.331 -0.105 RESID 15 (G): -0.589 ----- 1.622 0.205 ----- 0.307 RESID 16 (Y): 3.064 -0.188 -0.763 0.598 -0.544 0.736 RESID 17 (L): -0.183 -0.170 -3.507 -1.185 -0.158 0.464 RESID 18 (R): -0.838 -0.148 -0.483 -0.652 -0.035 -0.384 RESID 19 (T): -0.196 -0.013 -0.467 0.327 0.377 0.025 RESID 20 (A): -1.852 -0.134 -0.485 -0.638 -0.350 0.218 RESID 21 (G): -4.712 ----- -0.225 0.214 ----- 0.096 RESID 22 (S): -1.195 -0.087 ----- -1.373 -0.472 -0.128 RESID 23 (V): -1.074 0.211 ----- -0.838 -0.427 -0.126 RESID 24 (P): ----- -0.168 ----- -0.418 -0.624 ----- RESID 25 (V): 1.470 0.305 -0.005 -2.236 1.027 -0.111 RESID 26 (P): ----- 0.077 ----- 0.094 -0.062 ----- RESID 27 (L): 0.438 -0.058 0.558 -0.305 -0.232 0.381 RESID 28 (T): -3.397 0.028 1.449 -1.412 -0.330 -0.107 RESID 29 (C): -2.064 0.138 -1.608 -2.241 11.707 -0.715 RESID 30 (C): -3.753 0.656 -0.059 -8.960 6.354 -0.579 RESID 31 (N): 0.820 0.124 0.426 -0.506 -1.344 0.560 RESID 32 (G): 2.895 ----- -0.851 0.458 ----- 0.005 RESID 33 (V): -0.839 -0.060 -0.326 -0.198 0.026 0.393 RESID 34 (R): -0.366 -0.115 0.148 0.368 0.343 -0.281 RESID 35 (G): 0.625 ----- -0.110 -0.130 ----- 0.296 RESID 36 (L): 0.681 0.127 -0.414 -0.620 -0.583 0.467 RESID 37 (N): -1.109 0.192 -0.067 -0.916 0.427 -0.215 RESID 38 (N): -2.562 -0.220 -0.284 -0.134 -1.311 0.297 RESID 39 (A): -1.933 0.079 -1.642 -1.135 -0.566 -0.098 RESID 40 (A): 0.377 0.509 -2.074 -2.380 -0.683 -0.462 RESID 41 (R): -1.104 0.172 0.664 -0.110 0.424 0.728 RESID 42 (T): -0.656 0.236 -0.951 -1.074 0.438 0.319 RESID 43 (T): -1.133 -0.106 -0.485 0.623 0.175 0.034 RESID 44 (I): -3.088 0.128 0.310 -1.065 -0.437 0.083 RESID 45 (D): 2.590 0.070 -1.408 -0.170 0.462 -0.559 RESID 46 (R): 1.137 -0.071 -0.815 0.494 0.660 0.467 RESID 47 (R): 2.033 -0.444 -0.447 1.696 -0.065 0.382 RESID 48 (T): 0.591 0.007 -0.486 -0.727 -0.077 -0.185 RESID 49 (A): 0.385 -0.394 -1.447 0.332 -1.072 0.756 RESID 50 (C): -1.117 -0.519 -1.356 -1.968 9.047 -0.293 RESID 51 (N): 2.698 -0.313 0.674 1.143 0.919 0.215 RESID 52 (C): -1.025 0.230 0.415 -4.641 10.567 0.695 RESID 53 (L): 3.615 -0.433 -1.216 0.481 -1.014 0.165 RESID 54 (K): 3.195 0.165 -0.432 0.045 1.536 0.625 RESID 55 (Q): -0.519 0.095 0.615 -0.981 -0.544 -0.860 RESID 56 (T): 2.474 -0.143 -0.876 1.087 -0.318 0.383 RESID 57 (A): -2.156 -0.240 -2.150 -0.678 -1.765 0.166 RESID 58 (N): -3.413 -0.019 -1.634 -0.500 1.202 -0.812 RESID 59 (A): -0.486 0.096 -0.918 -0.228 -0.281 0.198 RESID 60 (I): -0.812 0.162 -1.325 -1.286 -0.444 -0.150 RESID 61 (A): 1.014 0.064 0.476 -0.312 -0.655 -0.140 RESID 62 (D): -1.213 -0.310 -0.481 -1.250 -3.046 0.667 RESID 63 (L): -3.171 -0.734 0.600 1.205 -0.581 -0.643 RESID 64 (N): -1.546 -0.007 -0.833 -0.246 -0.764 0.695 RESID 65 (L): 2.036 0.119 1.571 0.111 -0.341 0.383 RESID 66 (N): 1.482 -0.036 0.674 -0.203 -0.028 0.593 RESID 67 (A): 3.358 -0.091 2.133 -0.432 -0.770 -0.001 RESID 68 (A): 1.019 -0.250 0.368 1.308 -1.635 -0.292 RESID 69 (A): -2.699 0.036 0.525 -0.233 -1.256 0.510 RESID 70 (G): -4.424 ----- -1.951 -1.534 ----- 0.012 RESID 71 (L): -2.129 0.223 -2.168 -0.181 -0.477 -0.475 RESID 72 (P): ----- -0.379 ----- 2.113 -0.309 ----- RESID 73 (A): -0.027 -0.010 2.818 0.610 -0.655 0.172 RESID 74 (K): 2.466 -0.383 -0.141 1.390 -0.993 0.700 RESID 75 (C): -2.609 0.668 -1.509 -9.361 8.824 -0.691 RESID 76 (G): 8.274 ----- -1.301 0.964 ----- 0.526 RESID 77 (V): -3.162 0.139 -2.759 -1.817 4.075 0.347 RESID 78 (N): 5.918 0.212 -1.601 -4.036 -1.115 0.641 RESID 79 (I): 4.219 0.432 0.847 -4.619 0.762 -0.641 RESID 80 (P): ----- 0.158 -1.527 0.358 -0.341 ----- RESID 81 (Y): -6.666 0.146 -1.439 -3.832 -2.667 -1.337 RESID 82 (K): -2.737 -0.336 -0.037 -0.275 -1.556 -0.310 RESID 83 (I): 8.497 0.070 ----- -0.621 -3.233 0.609 RESID 84 (S): 11.201 0.476 3.268 -3.070 2.014 -1.426 RESID 85 (P): ----- 0.183 ----- -0.302 0.068 ----- RESID 86 (S): -5.790 0.055 ----- -0.318 -0.681 0.218 RESID 87 (T): ----- -0.536 -3.293 -0.056 0.698 ----- RESID 88 (D): -2.174 0.004 ----- -2.015 -2.187 -0.099 RESID 89 (C): 6.826 0.327 -0.840 -5.900 10.605 0.105 RESID 90 (N): -0.410 0.035 -0.879 -0.931 -0.520 -0.204 RESID 91 (R): -1.425 0.011 -0.723 -1.913 -1.280 -0.827 RESID 92 (V): -0.298 0.231 -1.859 -0.219 2.109 -0.913 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 84 Average Difference: 0.131 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 99 Average Difference: -0.026 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.325 ppm Count: 78 Average Difference: 0.516 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 2.283 ppm Count: 91 Average Difference: 0.942 +/- 2.091 ppm DATA CS_STAT_INFO CB RMS: 3.320 ppm Count: 83 Average Difference: -0.669 +/- 3.272 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 84 Average Difference: -0.031 +/- 0.510 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 112.671 1.309 RESID 2 (T): HA 4.807 4.807 4.685 0.122 RESID 2 (T): C 175.361 175.361 175.467 -0.106 RESID 2 (T): CA 58.659 58.659 59.986 -1.327 RESID 2 (T): CB 71.525 71.525 71.327 0.198 RESID 2 (T): H 8.298 8.298 7.887 0.411 RESID 3 (C): N 116.929 116.929 120.792 -3.863 RESID 3 (C): HA 4.720 4.720 4.124 0.596 RESID 3 (C): CA 54.110 54.110 62.717 -8.607 RESID 3 (C): CB 31.416 31.416 26.280 5.136 RESID 3 (C): H 9.330 9.330 8.649 0.681 RESID 4 (G): N 110.525 110.525 108.990 1.535 RESID 4 (G): CA 46.883 46.883 47.186 -0.303 RESID 4 (G): H 8.739 8.739 7.802 0.937 RESID 5 (Q): N 121.402 121.402 120.903 0.499 RESID 5 (Q): HA 4.122 4.122 4.226 -0.104 RESID 5 (Q): C 178.604 178.604 178.793 -0.189 RESID 5 (Q): CA 58.066 58.066 57.951 0.115 RESID 5 (Q): CB 28.797 28.797 28.777 0.020 RESID 5 (Q): H 7.651 7.651 7.907 -0.256 RESID 6 (V): N 120.864 120.864 120.287 0.577 RESID 6 (V): HA 3.622 3.622 3.601 0.021 RESID 6 (V): C 176.268 176.268 177.826 -1.558 RESID 6 (V): CA 65.939 65.939 66.951 -1.012 RESID 6 (V): CB 31.034 31.034 30.937 0.097 RESID 6 (V): H 7.566 7.566 7.893 -0.327 RESID 7 (T): N 113.871 113.871 114.876 -1.005 RESID 7 (T): HA 3.697 3.697 3.978 -0.281 RESID 7 (T): CA 65.959 65.959 66.364 -0.405 RESID 7 (T): CB 68.108 68.108 68.350 -0.242 RESID 7 (T): H 8.835 8.835 8.266 0.569 RESID 8 (G): N 108.517 108.517 108.910 -0.393 RESID 8 (G): C 175.828 175.828 174.843 0.985 RESID 8 (G): CA 46.675 46.675 46.217 0.458 RESID 8 (G): H 7.900 7.900 7.585 0.315 RESID 9 (A): N 123.446 123.446 122.849 0.597 RESID 9 (A): HA 4.160 4.160 4.157 0.003 RESID 9 (A): C 177.583 177.583 179.232 -1.649 RESID 9 (A): CA 54.053 54.053 54.164 -0.111 RESID 9 (A): CB 17.914 17.914 19.508 -1.594 RESID 9 (A): H 7.483 7.483 7.614 -0.131 RESID 10 (L): N 112.012 112.012 118.411 -6.399 RESID 10 (L): HA 4.156 4.156 4.367 -0.211 RESID 10 (L): C 177.573 177.573 178.855 -1.282 RESID 10 (L): CA 53.384 53.384 55.682 -2.298 RESID 10 (L): CB 42.102 42.102 41.202 0.900 RESID 10 (L): H 7.279 7.279 7.883 -0.604 RESID 11 (A): N 124.705 124.705 124.280 0.425 RESID 11 (A): HA 4.251 4.251 4.131 0.120 RESID 11 (A): C 176.754 176.754 176.370 0.384 RESID 11 (A): CA 56.645 56.645 56.774 -0.129 RESID 11 (A): CB 15.503 15.503 16.284 -0.781 RESID 11 (A): H 7.517 7.517 8.121 -0.604 RESID 12 (P): HA 4.663 4.663 4.486 0.177 RESID 12 (P): CA 64.423 64.423 63.947 0.476 RESID 12 (P): CB 31.214 31.214 30.821 0.393 RESID 13 (C): N 114.976 114.976 116.561 -1.585 RESID 13 (C): HA 4.618 4.618 4.759 -0.141 RESID 13 (C): C 174.583 174.583 176.102 -1.519 RESID 13 (C): CA 53.992 53.992 58.585 -4.593 RESID 13 (C): CB 42.898 42.898 27.677 15.221 RESID 13 (C): H 8.801 8.801 8.211 0.590 RESID 14 (L): N 121.119 121.119 122.934 -1.815 RESID 14 (L): HA 3.817 3.817 4.053 -0.236 RESID 14 (L): C 177.057 177.057 178.894 -1.837 RESID 14 (L): CA 59.303 59.303 59.053 0.250 RESID 14 (L): CB 40.871 40.871 40.998 -0.127 RESID 14 (L): H 7.665 7.665 8.043 -0.378 RESID 15 (G): N 105.845 105.845 106.286 -0.441 RESID 15 (G): C 176.947 176.947 174.981 1.966 RESID 15 (G): CA 46.859 46.859 47.253 -0.394 RESID 15 (G): H 8.322 8.322 8.360 -0.038 RESID 16 (Y): N 125.900 125.900 121.391 4.509 RESID 16 (Y): HA 4.004 4.004 4.251 -0.247 RESID 16 (Y): C 177.192 177.192 178.021 -0.829 RESID 16 (Y): CA 61.361 61.361 60.153 1.208 RESID 16 (Y): CB 37.906 37.906 38.549 -0.643 RESID 16 (Y): H 8.650 8.650 7.987 0.663 RESID 17 (L): N 117.280 117.280 118.856 -1.576 RESID 17 (L): HA 3.792 3.792 3.927 -0.135 RESID 17 (L): C 175.010 175.010 178.726 -3.716 RESID 17 (L): CA 56.221 56.221 57.743 -1.522 RESID 17 (L): CB 41.476 41.476 41.609 -0.133 RESID 17 (L): H 8.419 8.419 8.000 0.419 RESID 18 (R): N 115.416 115.416 115.259 0.157 RESID 18 (R): HA 4.579 4.579 4.934 -0.355 RESID 18 (R): C 175.874 175.874 175.806 0.068 RESID 18 (R): CA 55.322 55.322 55.560 -0.238 RESID 18 (R): CB 30.375 30.375 30.334 0.041 RESID 18 (R): H 7.212 7.212 8.100 -0.888 RESID 19 (T): N 117.095 117.095 118.074 -0.979 RESID 19 (T): HA 4.296 4.296 4.294 0.002 RESID 19 (T): C 173.038 173.038 173.330 -0.292 RESID 19 (T): CA 62.270 62.270 62.372 -0.102 RESID 19 (T): CB 69.436 69.436 69.641 -0.205 RESID 19 (T): H 7.462 7.462 7.462 -0.000 RESID 20 (A): N 128.239 128.239 130.284 -2.045 RESID 20 (A): HA 4.151 4.151 4.430 -0.279 RESID 20 (A): C 177.148 177.148 177.053 0.095 RESID 20 (A): CA 52.378 52.378 52.180 0.198 RESID 20 (A): CB 18.697 18.697 19.431 -0.734 RESID 20 (A): H 8.607 8.607 8.431 0.176 RESID 21 (G): N 106.473 106.473 112.692 -6.219 RESID 21 (G): C 173.046 173.046 173.416 -0.370 RESID 21 (G): CA 44.516 44.516 44.512 0.004 RESID 21 (G): H 8.207 8.207 8.383 -0.176 RESID 22 (S): N 115.592 115.592 117.242 -1.650 RESID 22 (S): HA 4.684 4.684 4.753 -0.070 RESID 22 (S): CA 56.763 56.763 58.294 -1.531 RESID 22 (S): CB 62.875 62.875 63.501 -0.626 RESID 22 (S): H 8.177 8.177 8.209 -0.032 RESID 23 (V): N 120.568 120.568 121.030 -0.462 RESID 23 (V): HA 4.817 4.817 4.547 0.270 RESID 23 (V): CA 58.256 58.256 59.441 -1.185 RESID 23 (V): CB 32.614 32.614 33.674 -1.060 RESID 23 (V): H 8.110 8.110 7.972 0.138 RESID 24 (P): HA 4.400 4.400 4.562 -0.162 RESID 24 (P): CA 62.104 62.104 62.724 -0.620 RESID 24 (P): CB 31.625 31.625 32.404 -0.779 RESID 25 (V): N 122.444 122.444 121.605 0.839 RESID 25 (V): HA 3.666 3.666 3.620 0.046 RESID 25 (V): C 174.735 174.735 174.745 -0.010 RESID 25 (V): CA 58.474 58.474 60.793 -2.319 RESID 25 (V): CB 32.625 32.625 31.699 0.926 RESID 25 (V): H 8.187 8.187 8.373 -0.186 RESID 26 (P): HA 4.437 4.437 4.307 0.130 RESID 26 (P): CA 62.431 62.431 62.333 0.098 RESID 26 (P): CB 32.069 32.069 31.972 0.097 RESID 27 (L): N 128.747 128.747 127.105 1.642 RESID 27 (L): HA 3.982 3.982 4.000 -0.018 RESID 27 (L): C 178.619 178.619 178.703 -0.084 RESID 27 (L): CA 58.471 58.471 58.805 -0.334 RESID 27 (L): CB 41.085 41.085 40.462 0.623 RESID 27 (L): H 8.871 8.871 8.625 0.246 RESID 28 (T): N 107.667 107.667 111.802 -4.135 RESID 28 (T): HA 3.962 3.962 3.907 0.055 RESID 28 (T): C 177.771 177.771 176.405 1.366 RESID 28 (T): CA 64.160 64.160 65.897 -1.737 RESID 28 (T): CB 67.597 67.597 67.890 -0.293 RESID 28 (T): H 8.219 8.219 8.217 0.002 RESID 29 (C): N 118.564 118.564 121.354 -2.790 RESID 29 (C): HA 4.471 4.471 4.305 0.166 RESID 29 (C): C 175.191 175.191 177.110 -1.919 RESID 29 (C): CA 58.136 58.136 60.800 -2.664 RESID 29 (C): CB 37.170 37.170 25.551 11.619 RESID 29 (C): H 7.177 7.177 8.027 -0.850 RESID 30 (C): N 117.371 117.371 120.929 -3.558 RESID 30 (C): HA 4.656 4.656 4.025 0.631 RESID 30 (C): C 177.101 177.101 177.301 -0.200 RESID 30 (C): CA 54.440 54.440 63.774 -9.334 RESID 30 (C): CB 31.989 31.989 25.762 6.228 RESID 30 (C): H 7.522 7.522 8.140 -0.618 RESID 31 (N): N 119.039 119.039 118.302 0.737 RESID 31 (N): HA 4.468 4.468 4.392 0.076 RESID 31 (N): C 178.119 178.119 177.721 0.398 RESID 31 (N): CA 55.778 55.778 57.086 -1.308 RESID 31 (N): CB 36.964 36.964 37.903 -0.939 RESID 31 (N): H 8.703 8.703 8.174 0.529 RESID 32 (G): N 111.440 111.440 108.052 3.388 RESID 32 (G): C 175.147 175.147 175.804 -0.657 RESID 32 (G): CA 47.058 47.058 46.625 0.433 RESID 32 (G): H 7.744 7.744 7.748 -0.004 RESID 33 (V): N 122.106 122.106 122.932 -0.826 RESID 33 (V): HA 3.470 3.470 3.518 -0.048 RESID 33 (V): C 177.344 177.344 177.548 -0.204 RESID 33 (V): CA 66.135 66.135 66.874 -0.739 RESID 33 (V): CB 31.530 31.530 31.615 -0.085 RESID 33 (V): H 8.139 8.139 7.677 0.462 RESID 34 (R): N 119.957 119.957 120.014 -0.057 RESID 34 (R): HA 3.869 3.869 3.957 -0.088 RESID 34 (R): C 178.641 178.641 178.574 0.067 RESID 34 (R): CA 59.563 59.563 59.443 0.120 RESID 34 (R): CB 29.978 29.978 29.655 0.323 RESID 34 (R): H 8.452 8.452 8.665 -0.213 RESID 35 (G): N 106.891 106.891 106.785 0.106 RESID 35 (G): C 176.413 176.413 176.617 -0.204 RESID 35 (G): CA 46.653 46.653 46.728 -0.075 RESID 35 (G): H 8.062 8.062 7.795 0.267 RESID 36 (L): N 123.784 123.784 123.161 0.623 RESID 36 (L): HA 4.077 4.077 3.944 0.133 RESID 36 (L): C 177.848 177.848 178.262 -0.414 RESID 36 (L): CA 57.160 57.160 57.818 -0.658 RESID 36 (L): CB 41.162 41.162 41.713 -0.551 RESID 36 (L): H 8.119 8.119 7.730 0.389 RESID 37 (N): N 116.442 116.442 117.066 -0.624 RESID 37 (N): HA 4.507 4.507 4.335 0.172 RESID 37 (N): C 176.799 176.799 176.998 -0.199 RESID 37 (N): CA 55.501 55.501 56.476 -0.975 RESID 37 (N): CB 38.980 38.980 38.498 0.482 RESID 37 (N): H 7.847 7.847 7.999 -0.152 RESID 38 (N): N 115.049 115.049 117.367 -2.318 RESID 38 (N): HA 4.421 4.421 4.652 -0.231 RESID 38 (N): C 175.620 175.620 175.696 -0.076 RESID 38 (N): CA 54.393 54.393 54.684 -0.291 RESID 38 (N): CB 38.079 38.079 39.271 -1.192 RESID 38 (N): H 7.982 7.982 7.667 0.315 RESID 39 (A): N 119.826 119.826 122.253 -2.427 RESID 39 (A): HA 4.269 4.269 4.188 0.081 RESID 39 (A): C 176.587 176.587 177.817 -1.230 RESID 39 (A): CA 52.527 52.527 53.867 -1.340 RESID 39 (A): CB 18.507 18.507 19.320 -0.813 RESID 39 (A): H 7.624 7.624 7.802 -0.178 RESID 40 (A): N 120.950 120.950 121.179 -0.229 RESID 40 (A): HA 4.642 4.642 4.342 0.300 RESID 40 (A): C 174.615 174.615 176.844 -2.229 RESID 40 (A): CA 50.169 50.169 51.445 -1.276 RESID 40 (A): CB 17.604 17.604 18.701 -1.097 RESID 40 (A): H 7.290 7.290 7.738 -0.448 RESID 41 (R): N 122.802 122.802 123.552 -0.750 RESID 41 (R): HA 4.478 4.478 4.303 0.175 RESID 41 (R): C 176.177 176.177 175.621 0.556 RESID 41 (R): CA 56.365 56.365 56.650 -0.285 RESID 41 (R): CB 31.618 31.618 30.512 1.106 RESID 41 (R): H 9.046 9.046 8.084 0.962 RESID 42 (T): N 108.733 108.733 110.775 -2.042 RESID 42 (T): HA 4.740 4.740 4.503 0.237 RESID 42 (T): C 174.689 174.689 175.547 -0.858 RESID 42 (T): CA 58.871 58.871 60.565 -1.694 RESID 42 (T): CB 72.072 72.072 71.100 0.972 RESID 42 (T): H 7.739 7.739 7.539 0.200 RESID 43 (T): N 119.812 119.812 121.033 -1.221 RESID 43 (T): HA 3.847 3.847 3.985 -0.138 RESID 43 (T): C 175.620 175.620 176.186 -0.566 RESID 43 (T): CA 67.260 67.260 66.776 0.484 RESID 43 (T): CB 68.592 68.592 68.534 0.058 RESID 43 (T): H 8.836 8.836 8.768 0.068 RESID 44 (I): N 118.906 118.906 121.882 -2.976 RESID 44 (I): HA 3.757 3.757 3.675 0.082 RESID 44 (I): C 178.108 178.108 177.590 0.518 RESID 44 (I): CA 63.926 63.926 63.726 0.200 RESID 44 (I): CB 37.142 37.142 37.329 -0.187 RESID 44 (I): H 8.101 8.101 8.055 0.046 RESID 45 (D): N 122.298 122.298 119.900 2.398 RESID 45 (D): HA 4.425 4.425 4.369 0.056 RESID 45 (D): C 177.785 177.785 179.090 -1.305 RESID 45 (D): CA 57.295 57.295 57.440 -0.145 RESID 45 (D): CB 40.548 40.548 40.006 0.542 RESID 45 (D): H 7.680 7.680 8.277 -0.597 RESID 46 (R): N 120.337 120.337 119.054 1.283 RESID 46 (R): HA 3.876 3.876 4.088 -0.212 RESID 46 (R): C 177.807 177.807 178.633 -0.826 RESID 46 (R): CA 60.277 60.277 58.588 1.689 RESID 46 (R): CB 30.939 30.939 30.067 0.872 RESID 46 (R): H 8.515 8.515 8.066 0.449 RESID 47 (R): N 119.948 119.948 118.459 1.489 RESID 47 (R): HA 3.665 3.665 4.110 -0.445 RESID 47 (R): C 178.290 178.290 178.672 -0.382 RESID 47 (R): CA 60.686 60.686 59.624 1.062 RESID 47 (R): CB 29.376 29.376 29.434 -0.059 RESID 47 (R): H 8.514 8.514 8.208 0.306 RESID 48 (T): N 117.694 117.694 117.417 0.277 RESID 48 (T): HA 3.942 3.942 3.930 0.012 RESID 48 (T): C 175.681 175.681 176.540 -0.859 RESID 48 (T): CA 66.372 66.372 67.105 -0.733 RESID 48 (T): CB 68.274 68.274 68.710 -0.436 RESID 48 (T): H 8.269 8.269 8.367 -0.098 RESID 49 (A): N 124.040 124.040 122.544 1.496 RESID 49 (A): HA 3.654 3.654 3.981 -0.327 RESID 49 (A): C 177.390 177.390 178.678 -1.288 RESID 49 (A): CA 55.805 55.805 55.279 0.526 RESID 49 (A): CB 16.984 16.984 18.132 -1.148 RESID 49 (A): H 8.550 8.550 7.742 0.808 RESID 50 (C): N 116.329 116.329 118.564 -2.235 RESID 50 (C): HA 3.545 3.545 3.993 -0.448 RESID 50 (C): C 175.828 175.828 176.807 -0.979 RESID 50 (C): CA 60.131 60.131 62.810 -2.679 RESID 50 (C): CB 34.259 34.259 25.992 8.267 RESID 50 (C): H 7.989 7.989 8.116 -0.127 RESID 51 (N): N 120.444 120.444 118.934 1.510 RESID 51 (N): HA 4.378 4.378 4.359 0.019 RESID 51 (N): C 178.199 178.199 177.550 0.649 RESID 51 (N): CA 56.565 56.565 57.513 -0.948 RESID 51 (N): CB 38.593 38.593 38.131 0.462 RESID 51 (N): H 8.323 8.323 8.564 -0.241 RESID 52 (C): N 119.488 119.488 118.014 1.474 RESID 52 (C): HA 4.373 4.373 4.229 0.144 RESID 52 (C): C 177.254 177.254 177.045 0.209 RESID 52 (C): CA 57.075 57.075 62.186 -5.111 RESID 52 (C): CB 36.261 36.261 26.008 10.253 RESID 52 (C): H 8.782 8.782 7.736 1.046 RESID 53 (L): N 122.617 122.617 120.926 1.691 RESID 53 (L): HA 3.901 3.901 4.075 -0.174 RESID 53 (L): C 177.359 177.359 178.719 -1.360 RESID 53 (L): CA 57.761 57.761 57.354 0.407 RESID 53 (L): CB 41.156 41.156 42.189 -1.033 RESID 53 (L): H 8.549 8.549 8.268 0.281 RESID 54 (K): N 122.313 122.313 118.917 3.396 RESID 54 (K): HA 4.000 4.000 3.924 0.076 RESID 54 (K): C 178.656 178.656 179.542 -0.886 RESID 54 (K): CA 59.520 59.520 58.819 0.701 RESID 54 (K): CB 33.175 33.175 31.179 1.996 RESID 54 (K): H 8.409 8.409 8.456 -0.047 RESID 55 (Q): N 117.604 117.604 117.882 -0.278 RESID 55 (Q): HA 4.122 4.122 4.052 0.070 RESID 55 (Q): C 179.074 179.074 178.261 0.813 RESID 55 (Q): CA 58.354 58.354 58.904 -0.550 RESID 55 (Q): CB 27.875 27.875 28.093 -0.218 RESID 55 (Q): H 7.735 7.735 8.007 -0.272 RESID 56 (T): N 118.464 118.464 117.143 1.321 RESID 56 (T): HA 3.884 3.884 3.975 -0.091 RESID 56 (T): C 175.389 175.389 176.283 -0.894 RESID 56 (T): CA 66.829 66.829 66.261 0.568 RESID 56 (T): CB 68.401 68.401 68.353 0.048 RESID 56 (T): H 8.091 8.091 7.811 0.280 RESID 57 (A): N 121.609 121.609 123.897 -2.288 RESID 57 (A): HA 3.852 3.852 3.966 -0.114 RESID 57 (A): C 178.061 178.061 178.856 -0.795 RESID 57 (A): CA 54.457 54.457 55.151 -0.694 RESID 57 (A): CB 16.448 16.448 18.400 -1.952 RESID 57 (A): H 8.619 8.619 8.103 0.516 RESID 58 (N): N 113.169 113.169 115.176 -2.007 RESID 58 (N): HA 4.446 4.446 4.513 -0.067 RESID 58 (N): C 174.706 174.706 176.516 -1.810 RESID 58 (N): CA 54.894 54.894 54.829 0.065 RESID 58 (N): CB 39.606 39.606 38.424 1.182 RESID 58 (N): H 7.695 7.695 8.114 -0.419 RESID 59 (A): N 119.952 119.952 121.298 -1.346 RESID 59 (A): HA 4.382 4.382 4.312 0.070 RESID 59 (A): C 176.966 176.966 178.251 -1.285 RESID 59 (A): CA 52.142 52.142 52.567 -0.425 RESID 59 (A): CB 19.235 19.235 19.735 -0.500 RESID 59 (A): H 7.506 7.506 7.653 -0.147 RESID 60 (I): N 120.027 120.027 121.134 -1.107 RESID 60 (I): HA 4.067 4.067 3.809 0.258 RESID 60 (I): C 175.009 175.009 176.556 -1.547 RESID 60 (I): CA 60.557 60.557 62.597 -2.040 RESID 60 (I): CB 37.427 37.427 37.096 0.330 RESID 60 (I): H 7.184 7.184 8.240 -1.056 RESID 61 (A): N 130.970 130.970 130.083 0.887 RESID 61 (A): HA 4.151 4.151 4.124 0.027 RESID 61 (A): C 177.709 177.709 177.510 0.199 RESID 61 (A): CA 53.789 53.789 54.033 -0.244 RESID 61 (A): CB 18.322 18.322 18.677 -0.354 RESID 61 (A): H 8.486 8.486 8.581 -0.095 RESID 62 (D): N 114.991 114.991 117.462 -2.471 RESID 62 (D): HA 4.479 4.479 4.727 -0.248 RESID 62 (D): C 174.354 174.354 174.985 -0.631 RESID 62 (D): CA 52.461 52.461 53.875 -1.414 RESID 62 (D): CB 37.900 37.900 40.875 -2.975 RESID 62 (D): H 8.543 8.543 8.091 0.452 RESID 63 (L): N 118.657 118.657 122.324 -3.667 RESID 63 (L): HA 3.766 3.766 4.330 -0.564 RESID 63 (L): C 175.646 175.646 175.249 0.397 RESID 63 (L): CA 55.561 55.561 54.907 0.654 RESID 63 (L): CB 42.180 42.180 42.221 -0.041 RESID 63 (L): H 7.012 7.012 7.333 -0.321 RESID 64 (N): N 125.123 125.123 126.233 -1.110 RESID 64 (N): HA 4.711 4.711 4.669 0.042 RESID 64 (N): C 175.086 175.086 175.976 -0.890 RESID 64 (N): CA 51.664 51.664 52.575 -0.911 RESID 64 (N): CB 37.101 37.101 38.292 -1.191 RESID 64 (N): H 8.947 8.947 8.267 0.680 RESID 65 (L): N 126.541 126.541 125.616 0.925 RESID 65 (L): HA 3.915 3.915 3.723 0.192 RESID 65 (L): C 179.923 179.923 178.319 1.604 RESID 65 (L): CA 57.744 57.744 58.224 -0.480 RESID 65 (L): CB 40.932 40.932 41.525 -0.593 RESID 65 (L): H 8.515 8.515 8.149 0.366 RESID 66 (N): N 119.258 119.258 116.884 2.374 RESID 66 (N): HA 4.515 4.515 4.396 0.119 RESID 66 (N): C 177.832 177.832 177.112 0.720 RESID 66 (N): CA 55.848 55.848 56.504 -0.656 RESID 66 (N): CB 37.670 37.670 37.410 0.260 RESID 66 (N): H 8.376 8.376 7.999 0.377 RESID 67 (A): N 125.139 125.139 122.715 2.424 RESID 67 (A): HA 4.144 4.144 4.070 0.074 RESID 67 (A): C 180.849 180.849 178.940 1.909 RESID 67 (A): CA 53.639 53.639 54.873 -1.234 RESID 67 (A): CB 17.340 17.340 18.133 -0.793 RESID 67 (A): H 7.835 7.835 7.720 0.115 RESID 68 (A): N 119.901 119.901 119.653 0.248 RESID 68 (A): HA 3.959 3.959 4.043 -0.084 RESID 68 (A): C 178.092 178.092 178.362 -0.270 RESID 68 (A): CA 54.893 54.893 54.279 0.614 RESID 68 (A): CB 17.324 17.324 18.383 -1.059 RESID 68 (A): H 8.187 8.187 8.385 -0.198 RESID 69 (A): N 118.169 118.169 120.251 -2.082 RESID 69 (A): HA 4.233 4.233 4.217 0.016 RESID 69 (A): C 179.953 179.953 179.357 0.596 RESID 69 (A): CA 54.247 54.247 54.128 0.119 RESID 69 (A): CB 17.943 17.943 19.623 -1.680 RESID 69 (A): H 7.987 7.987 7.493 0.494 RESID 70 (G): N 102.097 102.097 107.472 -5.375 RESID 70 (G): C 173.713 173.713 175.830 -2.117 RESID 70 (G): CA 44.759 44.759 46.230 -1.471 RESID 70 (G): H 7.736 7.736 8.110 -0.374 RESID 71 (L): N 121.365 121.365 123.570 -2.205 RESID 71 (L): HA 4.384 4.384 4.187 0.197 RESID 71 (L): C 173.650 173.650 175.750 -2.100 RESID 71 (L): CA 59.180 59.180 59.508 -0.328 RESID 71 (L): CB 39.573 39.573 39.980 -0.407 RESID 71 (L): H 7.180 7.180 8.514 -1.334 RESID 72 (P): HA 3.870 3.870 4.242 -0.372 RESID 72 (P): CA 67.297 67.297 65.209 2.088 RESID 72 (P): CB 30.585 30.585 30.900 -0.315 RESID 73 (A): N 119.120 119.120 119.124 -0.004 RESID 73 (A): HA 4.108 4.108 4.104 0.004 RESID 73 (A): C 181.784 181.784 178.988 2.796 RESID 73 (A): CA 54.924 54.924 54.338 0.586 RESID 73 (A): CB 17.718 17.718 18.332 -0.614 RESID 73 (A): H 7.959 7.959 7.787 0.172 RESID 74 (K): N 119.785 119.785 117.380 2.405 RESID 74 (K): HA 4.059 4.059 4.447 -0.388 RESID 74 (K): C 178.488 178.488 178.657 -0.169 RESID 74 (K): CA 58.725 58.725 57.374 1.351 RESID 74 (K): CB 32.390 32.390 33.365 -0.975 RESID 74 (K): H 8.259 8.259 7.541 0.718 RESID 75 (C): N 114.446 114.446 116.062 -1.616 RESID 75 (C): HA 4.759 4.759 4.142 0.617 RESID 75 (C): C 174.445 174.445 176.101 -1.656 RESID 75 (C): CA 52.907 52.907 61.536 -8.629 RESID 75 (C): CB 35.891 35.891 26.887 9.004 RESID 75 (C): H 7.807 7.807 8.572 -0.765 RESID 76 (G): N 110.871 110.871 102.838 8.033 RESID 76 (G): C 173.789 173.789 175.011 -1.222 RESID 76 (G): CA 46.203 46.203 44.985 1.218 RESID 76 (G): H 7.987 7.987 7.491 0.496 RESID 77 (V): N 119.259 119.259 123.355 -4.096 RESID 77 (V): HA 4.149 4.149 4.012 0.137 RESID 77 (V): C 173.606 173.606 176.670 -3.064 RESID 77 (V): CA 60.010 60.010 62.236 -2.226 RESID 77 (V): CB 33.888 33.888 29.907 3.981 RESID 77 (V): H 8.168 8.168 7.844 0.324 RESID 78 (N): N 125.739 125.739 118.855 6.884 RESID 78 (N): HA 4.687 4.687 4.452 0.235 RESID 78 (N): C 173.972 173.972 175.753 -1.781 RESID 78 (N): CA 51.804 51.804 55.597 -3.793 RESID 78 (N): CB 37.522 37.522 37.463 0.059 RESID 78 (N): H 8.595 8.595 7.911 0.684 RESID 79 (I): N 123.269 123.269 120.818 2.451 RESID 79 (I): HA 4.407 4.407 3.979 0.428 RESID 79 (I): C 175.707 175.707 175.263 0.444 RESID 79 (I): CA 57.263 57.263 61.755 -4.492 RESID 79 (I): CB 38.692 38.692 37.911 0.781 RESID 79 (I): H 7.490 7.490 8.091 -0.601 RESID 80 (P): HA 4.545 4.545 4.371 0.174 RESID 80 (P): C 173.928 173.928 175.448 -1.520 RESID 80 (P): CA 63.769 63.769 63.415 0.354 RESID 80 (P): CB 30.333 30.333 30.700 -0.367 RESID 81 (Y): N 115.596 115.596 121.872 -6.276 RESID 81 (Y): HA 4.756 4.756 4.601 0.155 RESID 81 (Y): C 172.554 172.554 174.798 -2.244 RESID 81 (Y): CA 54.217 54.217 57.721 -3.504 RESID 81 (Y): CB 39.435 39.435 40.736 -1.301 RESID 81 (Y): H 6.566 6.566 7.840 -1.274 RESID 82 (K): N 118.572 118.572 122.744 -4.172 RESID 82 (K): HA 4.407 4.407 4.356 0.051 RESID 82 (K): C 176.795 176.795 176.883 -0.088 RESID 82 (K): CA 54.523 54.523 55.859 -1.336 RESID 82 (K): CB 33.584 33.584 33.600 -0.016 RESID 82 (K): H 8.170 8.170 8.123 0.047 RESID 83 (I): N 128.219 128.219 117.500 10.719 RESID 83 (I): HA 4.059 4.059 4.372 -0.313 RESID 83 (I): CA 61.386 61.386 59.620 1.766 RESID 83 (I): CB 35.648 35.648 38.540 -2.892 RESID 83 (I): H 9.374 9.374 8.313 1.061 RESID 84 (S): N 121.442 121.442 115.126 6.316 RESID 84 (S): HA 4.702 4.702 4.625 0.077 RESID 84 (S): C 176.398 176.398 172.324 4.074 RESID 84 (S): CA 54.826 54.826 56.835 -2.009 RESID 84 (S): CB 64.454 64.454 64.256 0.198 RESID 84 (S): H 6.689 6.689 8.212 -1.523 RESID 85 (P): HA 4.563 4.563 4.710 -0.147 RESID 85 (P): CA 63.711 63.711 63.907 -0.196 RESID 85 (P): CB 31.930 31.930 32.046 -0.116 RESID 86 (S): N 109.474 109.474 115.067 -5.593 RESID 86 (S): HA 4.638 4.638 4.704 -0.066 RESID 86 (S): CA 56.757 56.757 57.524 -0.767 RESID 86 (S): CB 63.491 63.491 63.890 -0.399 RESID 86 (S): H 7.947 7.947 8.091 -0.144 RESID 87 (T): HA 3.809 3.809 4.533 -0.724 RESID 87 (T): C 171.688 171.688 173.774 -2.086 RESID 87 (T): CA 63.765 63.765 61.236 2.529 RESID 87 (T): CB 69.896 69.896 70.688 -0.792 RESID 88 (D): N 124.634 124.634 123.314 1.320 RESID 88 (D): HA 4.789 4.789 4.884 -0.095 RESID 88 (D): CA 51.746 51.746 53.112 -1.367 RESID 88 (D): CB 38.906 38.906 41.808 -2.902 RESID 88 (D): H 8.628 8.628 8.506 0.122 RESID 89 (C): N 125.452 125.452 123.050 2.402 RESID 89 (C): HA 4.425 4.425 4.375 0.050 RESID 89 (C): C 175.346 175.346 175.101 0.245 RESID 89 (C): CA 54.899 54.899 58.225 -3.326 RESID 89 (C): CB 36.960 36.960 25.867 11.093 RESID 89 (C): H 8.647 8.647 8.862 -0.215 RESID 90 (N): N 116.267 116.267 118.333 -2.066 RESID 90 (N): HA 4.456 4.456 4.516 -0.060 RESID 90 (N): C 175.437 175.437 176.550 -1.113 RESID 90 (N): CA 54.691 54.691 55.027 -0.336 RESID 90 (N): CB 37.607 37.607 38.982 -1.375 RESID 90 (N): H 8.348 8.348 7.976 0.372 RESID 91 (R): N 115.341 115.341 119.196 -3.855 RESID 91 (R): HA 4.322 4.322 4.304 0.018 RESID 91 (R): C 175.783 175.783 177.013 -1.230 RESID 91 (R): CA 54.915 54.915 56.925 -2.010 RESID 91 (R): CB 30.145 30.145 31.029 -0.884 RESID 91 (R): H 7.133 7.133 7.459 -0.326 RESID 92 (V): N 121.309 121.309 121.197 0.112 RESID 92 (V): HA 3.949 3.949 3.643 0.306 RESID 92 (V): C 174.084 174.084 176.123 -2.039 RESID 92 (V): CA 62.875 62.875 63.197 -0.322 RESID 92 (V): CB 32.316 32.316 30.789 1.527 RESID 92 (V): H 6.990 6.990 7.975 -0.985 N HA C CA CB H RESID 3 (C): -3.863 0.596 ----- -8.607 5.136 0.681 RESID 4 (G): 1.535 ----- ----- -0.303 ----- 0.937 RESID 5 (Q): 0.499 -0.104 -0.189 0.115 0.020 -0.256 RESID 6 (V): 0.577 0.021 -1.558 -1.012 0.097 -0.327 RESID 7 (T): -1.005 -0.281 ----- -0.405 -0.242 0.569 RESID 8 (G): -0.393 ----- 0.985 0.458 ----- 0.315 RESID 9 (A): 0.597 0.003 -1.649 -0.111 -1.594 -0.131 RESID 10 (L): -6.399 -0.211 -1.282 -2.298 0.900 -0.604 RESID 11 (A): 0.425 0.120 0.384 -0.129 -0.781 -0.604 RESID 12 (P): ----- 0.177 ----- 0.476 0.393 ----- RESID 13 (C): -1.585 -0.141 -1.519 -4.593 15.221 0.590 RESID 14 (L): -1.815 -0.236 -1.837 0.250 -0.127 -0.378 RESID 15 (G): -0.441 ----- 1.966 -0.394 ----- -0.038 RESID 16 (Y): 4.509 -0.247 -0.829 1.208 -0.643 0.663 RESID 17 (L): -1.576 -0.135 -3.716 -1.522 -0.133 0.419 RESID 18 (R): 0.157 -0.355 0.068 -0.238 0.041 -0.888 RESID 19 (T): -0.979 0.002 -0.292 -0.102 -0.205 -0.000 RESID 20 (A): -2.045 -0.279 0.095 0.198 -0.734 0.176 RESID 21 (G): -6.219 ----- -0.370 0.004 ----- -0.176 RESID 22 (S): -1.650 -0.070 ----- -1.531 -0.626 -0.032 RESID 23 (V): -0.462 0.270 ----- -1.185 -1.060 0.138 RESID 24 (P): ----- -0.162 ----- -0.620 -0.779 ----- RESID 25 (V): 0.839 0.046 -0.010 -2.319 0.926 -0.186 RESID 26 (P): ----- 0.130 ----- 0.098 0.097 ----- RESID 27 (L): 1.642 -0.018 -0.084 -0.334 0.623 0.246 RESID 28 (T): -4.135 0.055 1.366 -1.737 -0.293 0.002 RESID 29 (C): -2.790 0.166 -1.919 -2.664 11.619 -0.850 RESID 30 (C): -3.558 0.631 -0.200 -9.334 6.228 -0.618 RESID 31 (N): 0.737 0.076 0.398 -1.308 -0.939 0.529 RESID 32 (G): 3.388 ----- -0.657 0.433 ----- -0.004 RESID 33 (V): -0.826 -0.048 -0.204 -0.739 -0.085 0.462 RESID 34 (R): -0.057 -0.088 0.067 0.120 0.323 -0.213 RESID 35 (G): 0.106 ----- -0.204 -0.075 ----- 0.267 RESID 36 (L): 0.623 0.133 -0.414 -0.658 -0.551 0.389 RESID 37 (N): -0.624 0.172 -0.199 -0.975 0.482 -0.152 RESID 38 (N): -2.318 -0.231 -0.076 -0.291 -1.192 0.315 RESID 39 (A): -2.427 0.081 -1.230 -1.340 -0.813 -0.178 RESID 40 (A): -0.229 0.300 -2.229 -1.276 -1.097 -0.448 RESID 41 (R): -0.750 0.175 0.556 -0.285 1.106 0.962 RESID 42 (T): -2.042 0.237 -0.858 -1.694 0.972 0.200 RESID 43 (T): -1.221 -0.138 -0.566 0.484 0.058 0.068 RESID 44 (I): -2.976 0.082 0.518 0.200 -0.187 0.046 RESID 45 (D): 2.398 0.056 -1.305 -0.145 0.542 -0.597 RESID 46 (R): 1.283 -0.212 -0.826 1.689 0.872 0.449 RESID 47 (R): 1.489 -0.445 -0.382 1.062 -0.059 0.306 RESID 48 (T): 0.277 0.012 -0.859 -0.733 -0.436 -0.098 RESID 49 (A): 1.496 -0.327 -1.288 0.526 -1.148 0.808 RESID 50 (C): -2.235 -0.448 -0.979 -2.679 8.267 -0.127 RESID 51 (N): 1.510 0.019 0.649 -0.948 0.462 -0.241 RESID 52 (C): 1.474 0.144 0.209 -5.111 10.253 1.046 RESID 53 (L): 1.691 -0.174 -1.360 0.407 -1.033 0.281 RESID 54 (K): 3.396 0.076 -0.886 0.701 1.996 -0.047 RESID 55 (Q): -0.278 0.070 0.813 -0.550 -0.218 -0.272 RESID 56 (T): 1.321 -0.091 -0.894 0.568 0.048 0.280 RESID 57 (A): -2.288 -0.114 -0.795 -0.694 -1.952 0.516 RESID 58 (N): -2.007 -0.067 -1.810 0.065 1.182 -0.419 RESID 59 (A): -1.346 0.070 -1.285 -0.425 -0.500 -0.147 RESID 60 (I): -1.107 0.258 -1.547 -2.040 0.330 -1.056 RESID 61 (A): 0.887 0.027 0.199 -0.244 -0.354 -0.095 RESID 62 (D): -2.471 -0.248 -0.631 -1.414 -2.975 0.452 RESID 63 (L): -3.667 -0.564 0.397 0.654 -0.041 -0.321 RESID 64 (N): -1.110 0.042 -0.890 -0.911 -1.191 0.680 RESID 65 (L): 0.925 0.192 1.604 -0.480 -0.593 0.366 RESID 66 (N): 2.374 0.119 0.720 -0.656 0.260 0.377 RESID 67 (A): 2.424 0.074 1.909 -1.234 -0.793 0.115 RESID 68 (A): 0.248 -0.084 -0.270 0.614 -1.059 -0.198 RESID 69 (A): -2.082 0.016 0.596 0.119 -1.680 0.494 RESID 70 (G): -5.375 ----- -2.117 -1.471 ----- -0.374 RESID 71 (L): -2.205 0.197 -2.100 -0.328 -0.407 -1.334 RESID 72 (P): ----- -0.372 ----- 2.088 -0.315 ----- RESID 73 (A): -0.004 0.004 2.796 0.586 -0.614 0.172 RESID 74 (K): 2.405 -0.388 -0.169 1.351 -0.975 0.718 RESID 75 (C): -1.616 0.617 -1.656 -8.629 9.004 -0.765 RESID 76 (G): 8.033 ----- -1.222 1.218 ----- 0.496 RESID 77 (V): -4.096 0.137 -3.064 -2.226 3.981 0.324 RESID 78 (N): 6.884 0.235 -1.781 -3.793 0.059 0.684 RESID 79 (I): 2.451 0.428 0.444 -4.492 0.781 -0.601 RESID 80 (P): ----- 0.174 -1.520 0.354 -0.367 ----- RESID 81 (Y): -6.276 0.155 -2.244 -3.504 -1.301 -1.274 RESID 82 (K): -4.172 0.051 -0.088 -1.336 -0.016 0.047 RESID 83 (I): 10.719 -0.313 ----- 1.766 -2.892 1.061 RESID 84 (S): 6.316 0.077 4.074 -2.009 0.198 -1.523 RESID 85 (P): ----- -0.147 ----- -0.196 -0.116 ----- RESID 86 (S): -5.593 -0.066 ----- -0.767 -0.399 -0.144 RESID 87 (T): ----- -0.724 -2.086 2.529 -0.792 ----- RESID 88 (D): 1.320 -0.095 ----- -1.367 -2.902 0.122 RESID 89 (C): 2.402 0.050 0.245 -3.326 11.093 -0.215 RESID 90 (N): -2.066 -0.060 -1.113 -0.336 -1.375 0.372 RESID 91 (R): -3.855 0.018 -1.230 -2.010 -0.884 -0.326 RESID 92 (V): 0.112 0.306 -2.039 -0.322 1.527 -0.985 DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 84 Average Difference: 0.303 +/- 2.997 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 99 Average Difference: -0.018 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 78 Average Difference: 0.507 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 2.215 ppm Count: 91 Average Difference: 0.917 +/- 2.027 ppm DATA CS_STAT_INFO CB RMS: 3.287 ppm Count: 83 Average Difference: -0.673 +/- 3.237 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 84 Average Difference: -0.016 +/- 0.541 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 114.665 -0.685 RESID 2 (T): HA 4.807 4.807 4.717 0.090 RESID 2 (T): C 175.361 175.361 176.105 -0.744 RESID 2 (T): CA 58.659 58.659 61.058 -2.399 RESID 2 (T): CB 71.525 71.525 70.713 0.812 RESID 2 (T): H 8.298 8.298 8.210 0.088 RESID 3 (C): N 116.929 116.929 124.383 -7.454 RESID 3 (C): HA 4.720 4.720 4.008 0.712 RESID 3 (C): CA 54.110 54.110 62.715 -8.605 RESID 3 (C): CB 31.416 31.416 26.762 4.654 RESID 3 (C): H 9.330 9.330 9.177 0.153 RESID 4 (G): N 110.525 110.525 107.684 2.841 RESID 4 (G): CA 46.883 46.883 47.435 -0.552 RESID 4 (G): H 8.739 8.739 8.670 0.069 RESID 5 (Q): N 121.402 121.402 121.104 0.298 RESID 5 (Q): HA 4.122 4.122 4.096 0.026 RESID 5 (Q): C 178.604 178.604 178.688 -0.084 RESID 5 (Q): CA 58.066 58.066 58.156 -0.090 RESID 5 (Q): CB 28.797 28.797 28.697 0.100 RESID 5 (Q): H 7.651 7.651 7.909 -0.258 RESID 6 (V): N 120.864 120.864 120.494 0.370 RESID 6 (V): HA 3.622 3.622 3.510 0.112 RESID 6 (V): C 176.268 176.268 178.085 -1.817 RESID 6 (V): CA 65.939 65.939 66.701 -0.762 RESID 6 (V): CB 31.034 31.034 31.534 -0.500 RESID 6 (V): H 7.566 7.566 7.839 -0.273 RESID 7 (T): N 113.871 113.871 114.703 -0.832 RESID 7 (T): HA 3.697 3.697 3.991 -0.294 RESID 7 (T): CA 65.959 65.959 66.646 -0.687 RESID 7 (T): CB 68.108 68.108 68.015 0.093 RESID 7 (T): H 8.835 8.835 8.186 0.649 RESID 8 (G): N 108.517 108.517 108.319 0.198 RESID 8 (G): C 175.828 175.828 175.184 0.644 RESID 8 (G): CA 46.675 46.675 46.292 0.383 RESID 8 (G): H 7.900 7.900 7.546 0.354 RESID 9 (A): N 123.446 123.446 122.802 0.644 RESID 9 (A): HA 4.160 4.160 4.172 -0.012 RESID 9 (A): C 177.583 177.583 178.742 -1.159 RESID 9 (A): CA 54.053 54.053 54.212 -0.159 RESID 9 (A): CB 17.914 17.914 19.654 -1.740 RESID 9 (A): H 7.483 7.483 7.899 -0.416 RESID 10 (L): N 112.012 112.012 118.073 -6.061 RESID 10 (L): HA 4.156 4.156 4.506 -0.350 RESID 10 (L): C 177.573 177.573 177.602 -0.029 RESID 10 (L): CA 53.384 53.384 54.647 -1.263 RESID 10 (L): CB 42.102 42.102 41.043 1.059 RESID 10 (L): H 7.279 7.279 7.737 -0.458 RESID 11 (A): N 124.705 124.705 124.535 0.170 RESID 11 (A): HA 4.251 4.251 4.192 0.059 RESID 11 (A): C 176.754 176.754 176.771 -0.017 RESID 11 (A): CA 56.645 56.645 56.448 0.197 RESID 11 (A): CB 15.503 15.503 16.522 -1.019 RESID 11 (A): H 7.517 7.517 7.892 -0.375 RESID 12 (P): HA 4.663 4.663 4.512 0.151 RESID 12 (P): CA 64.423 64.423 64.251 0.172 RESID 12 (P): CB 31.214 31.214 30.887 0.327 RESID 13 (C): N 114.976 114.976 117.411 -2.435 RESID 13 (C): HA 4.618 4.618 4.517 0.101 RESID 13 (C): C 174.583 174.583 176.456 -1.873 RESID 13 (C): CA 53.992 53.992 61.007 -7.015 RESID 13 (C): CB 42.898 42.898 27.579 15.319 RESID 13 (C): H 8.801 8.801 7.479 1.322 RESID 14 (L): N 121.119 121.119 121.254 -0.135 RESID 14 (L): HA 3.817 3.817 3.882 -0.065 RESID 14 (L): C 177.057 177.057 178.967 -1.910 RESID 14 (L): CA 59.303 59.303 58.048 1.254 RESID 14 (L): CB 40.871 40.871 41.317 -0.446 RESID 14 (L): H 7.665 7.665 7.788 -0.123 RESID 15 (G): N 105.845 105.845 107.388 -1.543 RESID 15 (G): C 176.947 176.947 175.233 1.714 RESID 15 (G): CA 46.859 46.859 47.075 -0.216 RESID 15 (G): H 8.322 8.322 8.135 0.187 RESID 16 (Y): N 125.900 125.900 122.553 3.347 RESID 16 (Y): HA 4.004 4.004 4.281 -0.277 RESID 16 (Y): C 177.192 177.192 177.867 -0.675 RESID 16 (Y): CA 61.361 61.361 59.807 1.554 RESID 16 (Y): CB 37.906 37.906 38.496 -0.591 RESID 16 (Y): H 8.650 8.650 7.611 1.039 RESID 17 (L): N 117.280 117.280 118.356 -1.076 RESID 17 (L): HA 3.792 3.792 3.893 -0.101 RESID 17 (L): C 175.010 175.010 178.606 -3.596 RESID 17 (L): CA 56.221 56.221 57.522 -1.301 RESID 17 (L): CB 41.476 41.476 41.566 -0.090 RESID 17 (L): H 8.419 8.419 8.111 0.308 RESID 18 (R): N 115.416 115.416 115.536 -0.120 RESID 18 (R): HA 4.579 4.579 4.729 -0.150 RESID 18 (R): C 175.874 175.874 175.852 0.022 RESID 18 (R): CA 55.322 55.322 55.522 -0.200 RESID 18 (R): CB 30.375 30.375 30.450 -0.075 RESID 18 (R): H 7.212 7.212 7.608 -0.396 RESID 19 (T): N 117.095 117.095 118.628 -1.533 RESID 19 (T): HA 4.296 4.296 4.245 0.051 RESID 19 (T): C 173.038 173.038 173.672 -0.634 RESID 19 (T): CA 62.270 62.270 62.328 -0.058 RESID 19 (T): CB 69.436 69.436 68.840 0.596 RESID 19 (T): H 7.462 7.462 7.206 0.256 RESID 20 (A): N 128.239 128.239 129.764 -1.525 RESID 20 (A): HA 4.151 4.151 4.208 -0.057 RESID 20 (A): C 177.148 177.148 177.750 -0.602 RESID 20 (A): CA 52.378 52.378 53.204 -0.826 RESID 20 (A): CB 18.697 18.697 18.891 -0.194 RESID 20 (A): H 8.607 8.607 8.249 0.358 RESID 21 (G): N 106.473 106.473 111.007 -4.534 RESID 21 (G): C 173.046 173.046 173.352 -0.306 RESID 21 (G): CA 44.516 44.516 44.229 0.287 RESID 21 (G): H 8.207 8.207 8.104 0.103 RESID 22 (S): N 115.592 115.592 115.724 -0.132 RESID 22 (S): HA 4.684 4.684 4.511 0.173 RESID 22 (S): CA 56.763 56.763 59.108 -2.345 RESID 22 (S): CB 62.875 62.875 63.628 -0.753 RESID 22 (S): H 8.177 8.177 8.221 -0.044 RESID 23 (V): N 120.568 120.568 119.665 0.903 RESID 23 (V): HA 4.817 4.817 4.460 0.357 RESID 23 (V): CA 58.256 58.256 59.426 -1.170 RESID 23 (V): CB 32.614 32.614 33.473 -0.859 RESID 23 (V): H 8.110 8.110 7.860 0.250 RESID 24 (P): HA 4.400 4.400 4.524 -0.124 RESID 24 (P): CA 62.104 62.104 62.762 -0.658 RESID 24 (P): CB 31.625 31.625 32.231 -0.606 RESID 25 (V): N 122.444 122.444 121.337 1.107 RESID 25 (V): HA 3.666 3.666 3.368 0.298 RESID 25 (V): C 174.735 174.735 174.719 0.016 RESID 25 (V): CA 58.474 58.474 60.689 -2.215 RESID 25 (V): CB 32.625 32.625 31.656 0.969 RESID 25 (V): H 8.187 8.187 8.280 -0.093 RESID 26 (P): HA 4.437 4.437 4.359 0.078 RESID 26 (P): CA 62.431 62.431 62.355 0.076 RESID 26 (P): CB 32.069 32.069 32.117 -0.048 RESID 27 (L): N 128.747 128.747 126.262 2.485 RESID 27 (L): HA 3.982 3.982 4.047 -0.065 RESID 27 (L): C 178.619 178.619 178.621 -0.002 RESID 27 (L): CA 58.471 58.471 58.666 -0.195 RESID 27 (L): CB 41.085 41.085 40.127 0.958 RESID 27 (L): H 8.871 8.871 8.672 0.199 RESID 28 (T): N 107.667 107.667 111.446 -3.779 RESID 28 (T): HA 3.962 3.962 3.998 -0.036 RESID 28 (T): C 177.771 177.771 176.728 1.043 RESID 28 (T): CA 64.160 64.160 65.641 -1.481 RESID 28 (T): CB 67.597 67.597 67.595 0.002 RESID 28 (T): H 8.219 8.219 8.325 -0.106 RESID 29 (C): N 118.564 118.564 121.205 -2.641 RESID 29 (C): HA 4.471 4.471 4.345 0.126 RESID 29 (C): C 175.191 175.191 177.019 -1.828 RESID 29 (C): CA 58.136 58.136 60.793 -2.657 RESID 29 (C): CB 37.170 37.170 25.601 11.569 RESID 29 (C): H 7.177 7.177 8.108 -0.931 RESID 30 (C): N 117.371 117.371 120.732 -3.361 RESID 30 (C): HA 4.656 4.656 4.035 0.621 RESID 30 (C): C 177.101 177.101 177.351 -0.250 RESID 30 (C): CA 54.440 54.440 63.789 -9.349 RESID 30 (C): CB 31.989 31.989 25.761 6.228 RESID 30 (C): H 7.522 7.522 8.150 -0.628 RESID 31 (N): N 119.039 119.039 118.496 0.543 RESID 31 (N): HA 4.468 4.468 4.375 0.093 RESID 31 (N): C 178.119 178.119 177.654 0.465 RESID 31 (N): CA 55.778 55.778 57.515 -1.737 RESID 31 (N): CB 36.964 36.964 37.904 -0.940 RESID 31 (N): H 8.703 8.703 8.164 0.539 RESID 32 (G): N 111.440 111.440 107.968 3.472 RESID 32 (G): C 175.147 175.147 175.977 -0.830 RESID 32 (G): CA 47.058 47.058 46.693 0.365 RESID 32 (G): H 7.744 7.744 7.680 0.064 RESID 33 (V): N 122.106 122.106 122.746 -0.640 RESID 33 (V): HA 3.470 3.470 3.526 -0.056 RESID 33 (V): C 177.344 177.344 177.515 -0.171 RESID 33 (V): CA 66.135 66.135 66.384 -0.249 RESID 33 (V): CB 31.530 31.530 31.232 0.298 RESID 33 (V): H 8.139 8.139 7.969 0.170 RESID 34 (R): N 119.957 119.957 120.523 -0.566 RESID 34 (R): HA 3.869 3.869 3.942 -0.073 RESID 34 (R): C 178.641 178.641 178.704 -0.063 RESID 34 (R): CA 59.563 59.563 59.892 -0.329 RESID 34 (R): CB 29.978 29.978 29.939 0.038 RESID 34 (R): H 8.452 8.452 8.689 -0.237 RESID 35 (G): N 106.891 106.891 106.766 0.125 RESID 35 (G): C 176.413 176.413 176.377 0.036 RESID 35 (G): CA 46.653 46.653 46.738 -0.085 RESID 35 (G): H 8.062 8.062 7.762 0.300 RESID 36 (L): N 123.784 123.784 123.238 0.546 RESID 36 (L): HA 4.077 4.077 3.876 0.201 RESID 36 (L): C 177.848 177.848 178.223 -0.375 RESID 36 (L): CA 57.160 57.160 57.844 -0.684 RESID 36 (L): CB 41.162 41.162 41.780 -0.618 RESID 36 (L): H 8.119 8.119 7.828 0.291 RESID 37 (N): N 116.442 116.442 116.429 0.013 RESID 37 (N): HA 4.507 4.507 4.312 0.195 RESID 37 (N): C 176.799 176.799 176.882 -0.083 RESID 37 (N): CA 55.501 55.501 56.173 -0.672 RESID 37 (N): CB 38.980 38.980 38.426 0.554 RESID 37 (N): H 7.847 7.847 8.003 -0.156 RESID 38 (N): N 115.049 115.049 116.267 -1.218 RESID 38 (N): HA 4.421 4.421 4.645 -0.224 RESID 38 (N): C 175.620 175.620 176.347 -0.727 RESID 38 (N): CA 54.393 54.393 54.510 -0.117 RESID 38 (N): CB 38.079 38.079 38.767 -0.689 RESID 38 (N): H 7.982 7.982 7.645 0.337 RESID 39 (A): N 119.826 119.826 122.330 -2.504 RESID 39 (A): HA 4.269 4.269 4.217 0.052 RESID 39 (A): C 176.587 176.587 177.491 -0.904 RESID 39 (A): CA 52.527 52.527 53.236 -0.709 RESID 39 (A): CB 18.507 18.507 19.375 -0.868 RESID 39 (A): H 7.624 7.624 7.880 -0.256 RESID 40 (A): N 120.950 120.950 120.419 0.531 RESID 40 (A): HA 4.642 4.642 4.402 0.240 RESID 40 (A): C 174.615 174.615 176.329 -1.714 RESID 40 (A): CA 50.169 50.169 51.544 -1.375 RESID 40 (A): CB 17.604 17.604 19.186 -1.582 RESID 40 (A): H 7.290 7.290 8.237 -0.947 RESID 41 (R): N 122.802 122.802 124.196 -1.394 RESID 41 (R): HA 4.478 4.478 4.491 -0.013 RESID 41 (R): C 176.177 176.177 175.966 0.211 RESID 41 (R): CA 56.365 56.365 55.977 0.388 RESID 41 (R): CB 31.618 31.618 31.877 -0.259 RESID 41 (R): H 9.046 9.046 8.558 0.488 RESID 42 (T): N 108.733 108.733 113.592 -4.859 RESID 42 (T): HA 4.740 4.740 4.482 0.258 RESID 42 (T): C 174.689 174.689 175.649 -0.960 RESID 42 (T): CA 58.871 58.871 61.481 -2.610 RESID 42 (T): CB 72.072 72.072 70.664 1.408 RESID 42 (T): H 7.739 7.739 7.947 -0.208 RESID 43 (T): N 119.812 119.812 121.005 -1.193 RESID 43 (T): HA 3.847 3.847 3.982 -0.135 RESID 43 (T): C 175.620 175.620 176.548 -0.928 RESID 43 (T): CA 67.260 67.260 66.534 0.726 RESID 43 (T): CB 68.592 68.592 68.750 -0.158 RESID 43 (T): H 8.836 8.836 8.671 0.165 RESID 44 (I): N 118.906 118.906 122.117 -3.211 RESID 44 (I): HA 3.757 3.757 3.661 0.096 RESID 44 (I): C 178.108 178.108 177.724 0.384 RESID 44 (I): CA 63.926 63.926 64.957 -1.032 RESID 44 (I): CB 37.142 37.142 37.436 -0.294 RESID 44 (I): H 8.101 8.101 7.800 0.301 RESID 45 (D): N 122.298 122.298 120.098 2.200 RESID 45 (D): HA 4.425 4.425 4.285 0.140 RESID 45 (D): C 177.785 177.785 179.018 -1.233 RESID 45 (D): CA 57.295 57.295 57.422 -0.128 RESID 45 (D): CB 40.548 40.548 39.905 0.643 RESID 45 (D): H 7.680 7.680 8.241 -0.561 RESID 46 (R): N 120.337 120.337 118.428 1.909 RESID 46 (R): HA 3.876 3.876 4.136 -0.260 RESID 46 (R): C 177.807 177.807 178.959 -1.152 RESID 46 (R): CA 60.277 60.277 58.566 1.711 RESID 46 (R): CB 30.939 30.939 30.040 0.899 RESID 46 (R): H 8.515 8.515 7.861 0.654 RESID 47 (R): N 119.948 119.948 119.660 0.288 RESID 47 (R): HA 3.665 3.665 4.144 -0.479 RESID 47 (R): C 178.290 178.290 178.604 -0.314 RESID 47 (R): CA 60.686 60.686 59.610 1.076 RESID 47 (R): CB 29.376 29.376 29.999 -0.623 RESID 47 (R): H 8.514 8.514 8.019 0.495 RESID 48 (T): N 117.694 117.694 117.208 0.486 RESID 48 (T): HA 3.942 3.942 3.896 0.046 RESID 48 (T): C 175.681 175.681 176.466 -0.785 RESID 48 (T): CA 66.372 66.372 66.962 -0.590 RESID 48 (T): CB 68.274 68.274 68.772 -0.498 RESID 48 (T): H 8.269 8.269 8.452 -0.183 RESID 49 (A): N 124.040 124.040 122.496 1.544 RESID 49 (A): HA 3.654 3.654 4.084 -0.430 RESID 49 (A): C 177.390 177.390 178.889 -1.499 RESID 49 (A): CA 55.805 55.805 55.040 0.765 RESID 49 (A): CB 16.984 16.984 18.013 -1.029 RESID 49 (A): H 8.550 8.550 7.827 0.723 RESID 50 (C): N 116.329 116.329 119.230 -2.901 RESID 50 (C): HA 3.545 3.545 4.041 -0.496 RESID 50 (C): C 175.828 175.828 176.827 -0.999 RESID 50 (C): CA 60.131 60.131 62.606 -2.475 RESID 50 (C): CB 34.259 34.259 26.200 8.059 RESID 50 (C): H 7.989 7.989 8.094 -0.105 RESID 51 (N): N 120.444 120.444 118.492 1.952 RESID 51 (N): HA 4.378 4.378 4.418 -0.040 RESID 51 (N): C 178.199 178.199 177.996 0.203 RESID 51 (N): CA 56.565 56.565 57.212 -0.647 RESID 51 (N): CB 38.593 38.593 38.104 0.489 RESID 51 (N): H 8.323 8.323 8.516 -0.193 RESID 52 (C): N 119.488 119.488 119.698 -0.210 RESID 52 (C): HA 4.373 4.373 4.162 0.211 RESID 52 (C): C 177.254 177.254 176.185 1.069 RESID 52 (C): CA 57.075 57.075 61.830 -4.755 RESID 52 (C): CB 36.261 36.261 26.127 10.134 RESID 52 (C): H 8.782 8.782 7.584 1.198 RESID 53 (L): N 122.617 122.617 119.627 2.990 RESID 53 (L): HA 3.901 3.901 4.037 -0.136 RESID 53 (L): C 177.359 177.359 178.960 -1.601 RESID 53 (L): CA 57.761 57.761 57.966 -0.205 RESID 53 (L): CB 41.156 41.156 42.049 -0.893 RESID 53 (L): H 8.549 8.549 8.220 0.329 RESID 54 (K): N 122.313 122.313 118.823 3.490 RESID 54 (K): HA 4.000 4.000 3.901 0.099 RESID 54 (K): C 178.656 178.656 179.093 -0.437 RESID 54 (K): CA 59.520 59.520 59.221 0.299 RESID 54 (K): CB 33.175 33.175 31.415 1.760 RESID 54 (K): H 8.409 8.409 8.531 -0.122 RESID 55 (Q): N 117.604 117.604 118.071 -0.467 RESID 55 (Q): HA 4.122 4.122 4.041 0.081 RESID 55 (Q): C 179.074 179.074 178.176 0.898 RESID 55 (Q): CA 58.354 58.354 59.296 -0.942 RESID 55 (Q): CB 27.875 27.875 28.033 -0.158 RESID 55 (Q): H 7.735 7.735 7.860 -0.125 RESID 56 (T): N 118.464 118.464 116.730 1.734 RESID 56 (T): HA 3.884 3.884 4.002 -0.118 RESID 56 (T): C 175.389 175.389 176.157 -0.768 RESID 56 (T): CA 66.829 66.829 65.773 1.056 RESID 56 (T): CB 68.401 68.401 68.648 -0.247 RESID 56 (T): H 8.091 8.091 7.605 0.486 RESID 57 (A): N 121.609 121.609 123.859 -2.250 RESID 57 (A): HA 3.852 3.852 3.952 -0.100 RESID 57 (A): C 178.061 178.061 178.867 -0.806 RESID 57 (A): CA 54.457 54.457 55.334 -0.877 RESID 57 (A): CB 16.448 16.448 18.299 -1.851 RESID 57 (A): H 8.619 8.619 8.317 0.302 RESID 58 (N): N 113.169 113.169 115.640 -2.471 RESID 58 (N): HA 4.446 4.446 4.514 -0.068 RESID 58 (N): C 174.706 174.706 176.701 -1.995 RESID 58 (N): CA 54.894 54.894 54.937 -0.042 RESID 58 (N): CB 39.606 39.606 38.384 1.222 RESID 58 (N): H 7.695 7.695 8.203 -0.508 RESID 59 (A): N 119.952 119.952 121.030 -1.078 RESID 59 (A): HA 4.382 4.382 4.325 0.057 RESID 59 (A): C 176.966 176.966 178.316 -1.350 RESID 59 (A): CA 52.142 52.142 52.580 -0.438 RESID 59 (A): CB 19.235 19.235 19.735 -0.500 RESID 59 (A): H 7.506 7.506 7.601 -0.095 RESID 60 (I): N 120.027 120.027 120.762 -0.735 RESID 60 (I): HA 4.067 4.067 3.880 0.187 RESID 60 (I): C 175.009 175.009 176.658 -1.649 RESID 60 (I): CA 60.557 60.557 62.201 -1.644 RESID 60 (I): CB 37.427 37.427 37.697 -0.271 RESID 60 (I): H 7.184 7.184 8.161 -0.977 RESID 61 (A): N 130.970 130.970 130.804 0.166 RESID 61 (A): HA 4.151 4.151 4.116 0.035 RESID 61 (A): C 177.709 177.709 177.012 0.697 RESID 61 (A): CA 53.789 53.789 54.047 -0.258 RESID 61 (A): CB 18.322 18.322 18.853 -0.531 RESID 61 (A): H 8.486 8.486 8.762 -0.276 RESID 62 (D): N 114.991 114.991 116.809 -1.818 RESID 62 (D): HA 4.479 4.479 4.718 -0.239 RESID 62 (D): C 174.354 174.354 174.515 -0.161 RESID 62 (D): CA 52.461 52.461 53.365 -0.904 RESID 62 (D): CB 37.900 37.900 41.116 -3.216 RESID 62 (D): H 8.543 8.543 7.873 0.670 RESID 63 (L): N 118.657 118.657 121.621 -2.964 RESID 63 (L): HA 3.766 3.766 4.440 -0.674 RESID 63 (L): C 175.646 175.646 175.070 0.576 RESID 63 (L): CA 55.561 55.561 54.790 0.771 RESID 63 (L): CB 42.180 42.180 43.018 -0.838 RESID 63 (L): H 7.012 7.012 7.367 -0.355 RESID 64 (N): N 125.123 125.123 126.073 -0.950 RESID 64 (N): HA 4.711 4.711 4.761 -0.050 RESID 64 (N): C 175.086 175.086 175.899 -0.813 RESID 64 (N): CA 51.664 51.664 52.028 -0.364 RESID 64 (N): CB 37.101 37.101 38.284 -1.183 RESID 64 (N): H 8.947 8.947 8.146 0.801 RESID 65 (L): N 126.541 126.541 125.211 1.330 RESID 65 (L): HA 3.915 3.915 3.793 0.122 RESID 65 (L): C 179.923 179.923 178.307 1.616 RESID 65 (L): CA 57.744 57.744 58.179 -0.435 RESID 65 (L): CB 40.932 40.932 41.601 -0.669 RESID 65 (L): H 8.515 8.515 8.082 0.433 RESID 66 (N): N 119.258 119.258 117.575 1.683 RESID 66 (N): HA 4.515 4.515 4.419 0.096 RESID 66 (N): C 177.832 177.832 177.260 0.572 RESID 66 (N): CA 55.848 55.848 56.777 -0.929 RESID 66 (N): CB 37.670 37.670 37.990 -0.320 RESID 66 (N): H 8.376 8.376 8.109 0.267 RESID 67 (A): N 125.139 125.139 120.505 4.634 RESID 67 (A): HA 4.144 4.144 4.303 -0.159 RESID 67 (A): C 180.849 180.849 178.426 2.423 RESID 67 (A): CA 53.639 53.639 53.895 -0.256 RESID 67 (A): CB 17.340 17.340 18.279 -0.939 RESID 67 (A): H 7.835 7.835 7.367 0.468 RESID 68 (A): N 119.901 119.901 119.878 0.023 RESID 68 (A): HA 3.959 3.959 4.264 -0.305 RESID 68 (A): C 178.092 178.092 178.198 -0.106 RESID 68 (A): CA 54.893 54.893 53.617 1.276 RESID 68 (A): CB 17.324 17.324 18.898 -1.574 RESID 68 (A): H 8.187 8.187 8.228 -0.041 RESID 69 (A): N 118.169 118.169 120.544 -2.375 RESID 69 (A): HA 4.233 4.233 4.821 -0.588 RESID 69 (A): C 179.953 179.953 179.426 0.527 RESID 69 (A): CA 54.247 54.247 53.932 0.315 RESID 69 (A): CB 17.943 17.943 19.776 -1.833 RESID 69 (A): H 7.987 7.987 7.876 0.111 RESID 70 (G): N 102.097 102.097 106.568 -4.471 RESID 70 (G): C 173.713 173.713 175.678 -1.965 RESID 70 (G): CA 44.759 44.759 46.373 -1.614 RESID 70 (G): H 7.736 7.736 7.707 0.029 RESID 71 (L): N 121.365 121.365 123.469 -2.104 RESID 71 (L): HA 4.384 4.384 4.180 0.204 RESID 71 (L): C 173.650 173.650 175.824 -2.174 RESID 71 (L): CA 59.180 59.180 59.530 -0.350 RESID 71 (L): CB 39.573 39.573 40.010 -0.437 RESID 71 (L): H 7.180 7.180 7.651 -0.471 RESID 72 (P): HA 3.870 3.870 4.236 -0.366 RESID 72 (P): CA 67.297 67.297 65.300 1.997 RESID 72 (P): CB 30.585 30.585 30.856 -0.271 RESID 73 (A): N 119.120 119.120 119.517 -0.397 RESID 73 (A): HA 4.108 4.108 4.236 -0.128 RESID 73 (A): C 181.784 181.784 179.110 2.674 RESID 73 (A): CA 54.924 54.924 54.532 0.392 RESID 73 (A): CB 17.718 17.718 18.384 -0.666 RESID 73 (A): H 7.959 7.959 7.758 0.201 RESID 74 (K): N 119.785 119.785 116.791 2.994 RESID 74 (K): HA 4.059 4.059 4.378 -0.319 RESID 74 (K): C 178.488 178.488 178.304 0.184 RESID 74 (K): CA 58.725 58.725 57.414 1.311 RESID 74 (K): CB 32.390 32.390 33.416 -1.026 RESID 74 (K): H 8.259 8.259 7.580 0.679 RESID 75 (C): N 114.446 114.446 116.742 -2.296 RESID 75 (C): HA 4.759 4.759 4.070 0.689 RESID 75 (C): C 174.445 174.445 176.111 -1.666 RESID 75 (C): CA 52.907 52.907 62.418 -9.511 RESID 75 (C): CB 35.891 35.891 26.852 9.039 RESID 75 (C): H 7.807 7.807 8.566 -0.759 RESID 76 (G): N 110.871 110.871 103.826 7.045 RESID 76 (G): C 173.789 173.789 174.865 -1.076 RESID 76 (G): CA 46.203 46.203 45.701 0.502 RESID 76 (G): H 7.987 7.987 7.492 0.495 RESID 77 (V): N 119.259 119.259 122.360 -3.101 RESID 77 (V): HA 4.149 4.149 3.782 0.367 RESID 77 (V): C 173.606 173.606 176.209 -2.603 RESID 77 (V): CA 60.010 60.010 63.274 -3.264 RESID 77 (V): CB 33.888 33.888 31.503 2.385 RESID 77 (V): H 8.168 8.168 7.675 0.493 RESID 78 (N): N 125.739 125.739 115.376 10.363 RESID 78 (N): HA 4.687 4.687 4.542 0.145 RESID 78 (N): C 173.972 173.972 174.094 -0.122 RESID 78 (N): CA 51.804 51.804 54.597 -2.793 RESID 78 (N): CB 37.522 37.522 36.333 1.189 RESID 78 (N): H 8.595 8.595 8.418 0.177 RESID 79 (I): N 123.269 123.269 119.706 3.563 RESID 79 (I): HA 4.407 4.407 4.521 -0.114 RESID 79 (I): C 175.707 175.707 174.331 1.376 RESID 79 (I): CA 57.263 57.263 57.816 -0.553 RESID 79 (I): CB 38.692 38.692 40.436 -1.744 RESID 79 (I): H 7.490 7.490 7.362 0.128 RESID 80 (P): HA 4.545 4.545 4.548 -0.003 RESID 80 (P): C 173.928 173.928 175.563 -1.635 RESID 80 (P): CA 63.769 63.769 62.862 0.907 RESID 80 (P): CB 30.333 30.333 30.089 0.244 RESID 81 (Y): N 115.596 115.596 123.376 -7.780 RESID 81 (Y): HA 4.756 4.756 4.668 0.088 RESID 81 (Y): C 172.554 172.554 174.896 -2.342 RESID 81 (Y): CA 54.217 54.217 56.839 -2.622 RESID 81 (Y): CB 39.435 39.435 41.354 -1.919 RESID 81 (Y): H 6.566 6.566 8.614 -2.048 RESID 82 (K): N 118.572 118.572 122.988 -4.416 RESID 82 (K): HA 4.407 4.407 4.589 -0.182 RESID 82 (K): C 176.795 176.795 174.964 1.831 RESID 82 (K): CA 54.523 54.523 55.050 -0.527 RESID 82 (K): CB 33.584 33.584 34.344 -0.760 RESID 82 (K): H 8.170 8.170 8.299 -0.129 RESID 83 (I): N 128.219 128.219 119.190 9.029 RESID 83 (I): HA 4.059 4.059 4.303 -0.244 RESID 83 (I): CA 61.386 61.386 59.953 1.433 RESID 83 (I): CB 35.648 35.648 39.130 -3.482 RESID 83 (I): H 9.374 9.374 8.273 1.101 RESID 84 (S): N 121.442 121.442 118.188 3.254 RESID 84 (S): HA 4.702 4.702 4.722 -0.020 RESID 84 (S): C 176.398 176.398 172.662 3.736 RESID 84 (S): CA 54.826 54.826 56.139 -1.313 RESID 84 (S): CB 64.454 64.454 65.173 -0.719 RESID 84 (S): H 6.689 6.689 8.571 -1.882 RESID 85 (P): HA 4.563 4.563 4.725 -0.162 RESID 85 (P): CA 63.711 63.711 64.206 -0.495 RESID 85 (P): CB 31.930 31.930 32.034 -0.104 RESID 86 (S): N 109.474 109.474 111.099 -1.625 RESID 86 (S): HA 4.638 4.638 4.614 0.024 RESID 86 (S): CA 56.757 56.757 58.381 -1.624 RESID 86 (S): CB 63.491 63.491 65.208 -1.717 RESID 86 (S): H 7.947 7.947 7.923 0.024 RESID 87 (T): HA 3.809 3.809 4.417 -0.608 RESID 87 (T): C 171.688 171.688 172.646 -0.958 RESID 87 (T): CA 63.765 63.765 61.575 2.190 RESID 87 (T): CB 69.896 69.896 69.755 0.141 RESID 88 (D): N 124.634 124.634 125.434 -0.800 RESID 88 (D): HA 4.789 4.789 4.734 0.055 RESID 88 (D): CA 51.746 51.746 53.768 -2.022 RESID 88 (D): CB 38.906 38.906 41.693 -2.787 RESID 88 (D): H 8.628 8.628 8.432 0.196 RESID 89 (C): N 125.452 125.452 123.404 2.048 RESID 89 (C): HA 4.425 4.425 4.283 0.142 RESID 89 (C): C 175.346 175.346 175.724 -0.378 RESID 89 (C): CA 54.899 54.899 58.889 -3.990 RESID 89 (C): CB 36.960 36.960 26.000 10.960 RESID 89 (C): H 8.647 8.647 8.842 -0.195 RESID 90 (N): N 116.267 116.267 118.965 -2.698 RESID 90 (N): HA 4.456 4.456 4.421 0.035 RESID 90 (N): C 175.437 175.437 176.626 -1.189 RESID 90 (N): CA 54.691 54.691 56.003 -1.312 RESID 90 (N): CB 37.607 37.607 38.764 -1.157 RESID 90 (N): H 8.348 8.348 8.677 -0.329 RESID 91 (R): N 115.341 115.341 119.155 -3.814 RESID 91 (R): HA 4.322 4.322 4.526 -0.204 RESID 91 (R): C 175.783 175.783 175.592 0.191 RESID 91 (R): CA 54.915 54.915 55.850 -0.935 RESID 91 (R): CB 30.145 30.145 29.629 0.516 RESID 91 (R): H 7.133 7.133 8.758 -1.625 RESID 92 (V): N 121.309 121.309 119.604 1.705 RESID 92 (V): HA 3.949 3.949 3.862 0.087 RESID 92 (V): C 174.084 174.084 175.326 -1.242 RESID 92 (V): CA 62.875 62.875 62.817 0.058 RESID 92 (V): CB 32.316 32.316 30.747 1.569 RESID 92 (V): H 6.990 6.990 7.846 -0.856 N HA C CA CB H RESID 3 (C): -7.454 0.712 ----- -8.605 4.654 0.153 RESID 4 (G): 2.841 ----- ----- -0.552 ----- 0.069 RESID 5 (Q): 0.298 0.026 -0.084 -0.090 0.100 -0.258 RESID 6 (V): 0.370 0.112 -1.817 -0.762 -0.500 -0.273 RESID 7 (T): -0.832 -0.294 ----- -0.687 0.093 0.649 RESID 8 (G): 0.198 ----- 0.644 0.383 ----- 0.354 RESID 9 (A): 0.644 -0.012 -1.159 -0.159 -1.740 -0.416 RESID 10 (L): -6.061 -0.350 -0.029 -1.263 1.059 -0.458 RESID 11 (A): 0.170 0.059 -0.017 0.197 -1.019 -0.375 RESID 12 (P): ----- 0.151 ----- 0.172 0.327 ----- RESID 13 (C): -2.435 0.101 -1.873 -7.015 15.319 1.322 RESID 14 (L): -0.135 -0.065 -1.910 1.254 -0.446 -0.123 RESID 15 (G): -1.543 ----- 1.714 -0.216 ----- 0.187 RESID 16 (Y): 3.347 -0.277 -0.675 1.554 -0.591 1.039 RESID 17 (L): -1.076 -0.101 -3.596 -1.301 -0.090 0.308 RESID 18 (R): -0.120 -0.150 0.022 -0.200 -0.075 -0.396 RESID 19 (T): -1.533 0.051 -0.634 -0.058 0.596 0.256 RESID 20 (A): -1.525 -0.057 -0.602 -0.826 -0.194 0.358 RESID 21 (G): -4.534 ----- -0.306 0.287 ----- 0.103 RESID 22 (S): -0.132 0.173 ----- -2.345 -0.753 -0.044 RESID 23 (V): 0.903 0.357 ----- -1.170 -0.859 0.250 RESID 24 (P): ----- -0.124 ----- -0.658 -0.606 ----- RESID 25 (V): 1.107 0.298 0.016 -2.215 0.969 -0.093 RESID 26 (P): ----- 0.078 ----- 0.076 -0.048 ----- RESID 27 (L): 2.485 -0.065 -0.002 -0.195 0.958 0.199 RESID 28 (T): -3.779 -0.036 1.043 -1.481 0.002 -0.106 RESID 29 (C): -2.641 0.126 -1.828 -2.657 11.569 -0.931 RESID 30 (C): -3.361 0.621 -0.250 -9.349 6.228 -0.628 RESID 31 (N): 0.543 0.093 0.465 -1.737 -0.940 0.539 RESID 32 (G): 3.472 ----- -0.830 0.365 ----- 0.064 RESID 33 (V): -0.640 -0.056 -0.171 -0.249 0.298 0.170 RESID 34 (R): -0.566 -0.073 -0.063 -0.329 0.038 -0.237 RESID 35 (G): 0.125 ----- 0.036 -0.085 ----- 0.300 RESID 36 (L): 0.546 0.201 -0.375 -0.684 -0.618 0.291 RESID 37 (N): 0.013 0.195 -0.083 -0.672 0.554 -0.156 RESID 38 (N): -1.218 -0.224 -0.727 -0.117 -0.689 0.337 RESID 39 (A): -2.504 0.052 -0.904 -0.709 -0.868 -0.256 RESID 40 (A): 0.531 0.240 -1.714 -1.375 -1.582 -0.947 RESID 41 (R): -1.394 -0.013 0.211 0.388 -0.259 0.488 RESID 42 (T): -4.859 0.258 -0.960 -2.610 1.408 -0.208 RESID 43 (T): -1.193 -0.135 -0.928 0.726 -0.158 0.165 RESID 44 (I): -3.211 0.096 0.384 -1.032 -0.294 0.301 RESID 45 (D): 2.200 0.140 -1.233 -0.128 0.643 -0.561 RESID 46 (R): 1.909 -0.260 -1.152 1.711 0.899 0.654 RESID 47 (R): 0.288 -0.479 -0.314 1.076 -0.623 0.495 RESID 48 (T): 0.486 0.046 -0.785 -0.590 -0.498 -0.183 RESID 49 (A): 1.544 -0.430 -1.499 0.765 -1.029 0.723 RESID 50 (C): -2.901 -0.496 -0.999 -2.475 8.059 -0.105 RESID 51 (N): 1.952 -0.040 0.203 -0.647 0.489 -0.193 RESID 52 (C): -0.210 0.211 1.069 -4.755 10.134 1.198 RESID 53 (L): 2.990 -0.136 -1.601 -0.205 -0.893 0.329 RESID 54 (K): 3.490 0.099 -0.437 0.299 1.760 -0.122 RESID 55 (Q): -0.467 0.081 0.898 -0.942 -0.158 -0.125 RESID 56 (T): 1.734 -0.118 -0.768 1.056 -0.247 0.486 RESID 57 (A): -2.250 -0.100 -0.806 -0.877 -1.851 0.302 RESID 58 (N): -2.471 -0.068 -1.995 -0.042 1.222 -0.508 RESID 59 (A): -1.078 0.057 -1.350 -0.438 -0.500 -0.095 RESID 60 (I): -0.735 0.187 -1.649 -1.644 -0.271 -0.977 RESID 61 (A): 0.166 0.035 0.697 -0.258 -0.531 -0.276 RESID 62 (D): -1.818 -0.239 -0.161 -0.904 -3.216 0.670 RESID 63 (L): -2.964 -0.674 0.576 0.771 -0.838 -0.355 RESID 64 (N): -0.950 -0.050 -0.813 -0.364 -1.183 0.801 RESID 65 (L): 1.330 0.122 1.616 -0.435 -0.669 0.433 RESID 66 (N): 1.683 0.096 0.572 -0.929 -0.320 0.267 RESID 67 (A): 4.634 -0.159 2.423 -0.256 -0.939 0.468 RESID 68 (A): 0.023 -0.305 -0.106 1.276 -1.574 -0.041 RESID 69 (A): -2.375 -0.588 0.527 0.315 -1.833 0.111 RESID 70 (G): -4.471 ----- -1.965 -1.614 ----- 0.029 RESID 71 (L): -2.104 0.204 -2.174 -0.350 -0.437 -0.471 RESID 72 (P): ----- -0.366 ----- 1.997 -0.271 ----- RESID 73 (A): -0.397 -0.128 2.674 0.392 -0.666 0.201 RESID 74 (K): 2.994 -0.319 0.184 1.311 -1.026 0.679 RESID 75 (C): -2.296 0.689 -1.666 -9.511 9.039 -0.759 RESID 76 (G): 7.045 ----- -1.076 0.502 ----- 0.495 RESID 77 (V): -3.101 0.367 -2.603 -3.264 2.385 0.493 RESID 78 (N): 10.363 0.145 -0.122 -2.793 1.189 0.177 RESID 79 (I): 3.563 -0.114 1.376 -0.553 -1.744 0.128 RESID 80 (P): ----- -0.003 -1.635 0.907 0.244 ----- RESID 81 (Y): -7.780 0.088 -2.342 -2.622 -1.919 -2.048 RESID 82 (K): -4.416 -0.182 1.831 -0.527 -0.760 -0.129 RESID 83 (I): 9.029 -0.244 ----- 1.433 -3.482 1.101 RESID 84 (S): 3.254 -0.020 3.736 -1.313 -0.719 -1.882 RESID 85 (P): ----- -0.162 ----- -0.495 -0.104 ----- RESID 86 (S): -1.625 0.024 ----- -1.624 -1.717 0.024 RESID 87 (T): ----- -0.608 -0.958 2.190 0.141 ----- RESID 88 (D): -0.800 0.055 ----- -2.022 -2.787 0.196 RESID 89 (C): 2.048 0.142 -0.378 -3.990 10.960 -0.195 RESID 90 (N): -2.698 0.035 -1.189 -1.312 -1.157 -0.329 RESID 91 (R): -3.814 -0.204 0.191 -0.935 0.516 -1.625 RESID 92 (V): 1.705 0.087 -1.242 0.058 1.569 -0.856 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 84 Average Difference: 0.275 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 99 Average Difference: -0.009 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.299 ppm Count: 78 Average Difference: 0.413 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 2.266 ppm Count: 91 Average Difference: 0.892 +/- 2.095 ppm DATA CS_STAT_INFO CB RMS: 3.280 ppm Count: 83 Average Difference: -0.578 +/- 3.248 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 84 Average Difference: -0.008 +/- 0.590 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 109.097 4.883 RESID 2 (T): HA 4.807 4.807 4.737 0.070 RESID 2 (T): C 175.361 175.361 176.085 -0.724 RESID 2 (T): CA 58.659 58.659 60.022 -1.363 RESID 2 (T): CB 71.525 71.525 71.132 0.393 RESID 2 (T): H 8.298 8.298 8.118 0.180 RESID 3 (C): N 116.929 116.929 120.429 -3.500 RESID 3 (C): HA 4.720 4.720 4.071 0.649 RESID 3 (C): CA 54.110 54.110 63.148 -9.038 RESID 3 (C): CB 31.416 31.416 26.419 4.997 RESID 3 (C): H 9.330 9.330 8.575 0.755 RESID 4 (G): N 110.525 110.525 107.069 3.456 RESID 4 (G): CA 46.883 46.883 47.328 -0.445 RESID 4 (G): H 8.739 8.739 8.530 0.209 RESID 5 (Q): N 121.402 121.402 121.064 0.338 RESID 5 (Q): HA 4.122 4.122 4.054 0.068 RESID 5 (Q): C 178.604 178.604 178.687 -0.083 RESID 5 (Q): CA 58.066 58.066 58.389 -0.323 RESID 5 (Q): CB 28.797 28.797 28.609 0.188 RESID 5 (Q): H 7.651 7.651 8.243 -0.592 RESID 6 (V): N 120.864 120.864 120.023 0.841 RESID 6 (V): HA 3.622 3.622 3.538 0.084 RESID 6 (V): C 176.268 176.268 178.092 -1.824 RESID 6 (V): CA 65.939 65.939 66.676 -0.737 RESID 6 (V): CB 31.034 31.034 31.419 -0.386 RESID 6 (V): H 7.566 7.566 8.456 -0.890 RESID 7 (T): N 113.871 113.871 114.529 -0.658 RESID 7 (T): HA 3.697 3.697 4.000 -0.303 RESID 7 (T): CA 65.959 65.959 66.513 -0.554 RESID 7 (T): CB 68.108 68.108 68.295 -0.187 RESID 7 (T): H 8.835 8.835 8.231 0.604 RESID 8 (G): N 108.517 108.517 108.815 -0.298 RESID 8 (G): C 175.828 175.828 175.129 0.699 RESID 8 (G): CA 46.675 46.675 46.192 0.483 RESID 8 (G): H 7.900 7.900 7.736 0.164 RESID 9 (A): N 123.446 123.446 122.234 1.212 RESID 9 (A): HA 4.160 4.160 4.212 -0.052 RESID 9 (A): C 177.583 177.583 178.365 -0.782 RESID 9 (A): CA 54.053 54.053 53.917 0.136 RESID 9 (A): CB 17.914 17.914 19.688 -1.774 RESID 9 (A): H 7.483 7.483 7.843 -0.360 RESID 10 (L): N 112.012 112.012 118.015 -6.003 RESID 10 (L): HA 4.156 4.156 4.544 -0.388 RESID 10 (L): C 177.573 177.573 177.535 0.038 RESID 10 (L): CA 53.384 53.384 54.593 -1.208 RESID 10 (L): CB 42.102 42.102 41.224 0.878 RESID 10 (L): H 7.279 7.279 7.662 -0.383 RESID 11 (A): N 124.705 124.705 124.570 0.135 RESID 11 (A): HA 4.251 4.251 4.187 0.064 RESID 11 (A): C 176.754 176.754 176.695 0.059 RESID 11 (A): CA 56.645 56.645 56.498 0.147 RESID 11 (A): CB 15.503 15.503 16.513 -1.010 RESID 11 (A): H 7.517 7.517 7.857 -0.340 RESID 12 (P): HA 4.663 4.663 4.475 0.188 RESID 12 (P): CA 64.423 64.423 63.862 0.561 RESID 12 (P): CB 31.214 31.214 31.059 0.155 RESID 13 (C): N 114.976 114.976 116.433 -1.457 RESID 13 (C): HA 4.618 4.618 4.429 0.189 RESID 13 (C): C 174.583 174.583 176.556 -1.973 RESID 13 (C): CA 53.992 53.992 60.071 -6.079 RESID 13 (C): CB 42.898 42.898 28.237 14.661 RESID 13 (C): H 8.801 8.801 7.486 1.315 RESID 14 (L): N 121.119 121.119 121.424 -0.305 RESID 14 (L): HA 3.817 3.817 3.875 -0.058 RESID 14 (L): C 177.057 177.057 178.890 -1.833 RESID 14 (L): CA 59.303 59.303 58.353 0.950 RESID 14 (L): CB 40.871 40.871 41.065 -0.194 RESID 14 (L): H 7.665 7.665 7.721 -0.056 RESID 15 (G): N 105.845 105.845 105.748 0.097 RESID 15 (G): C 176.947 176.947 175.948 0.999 RESID 15 (G): CA 46.859 46.859 47.328 -0.469 RESID 15 (G): H 8.322 8.322 8.464 -0.142 RESID 16 (Y): N 125.900 125.900 121.771 4.129 RESID 16 (Y): HA 4.004 4.004 4.391 -0.387 RESID 16 (Y): C 177.192 177.192 175.765 1.427 RESID 16 (Y): CA 61.361 61.361 60.402 0.959 RESID 16 (Y): CB 37.906 37.906 38.890 -0.984 RESID 16 (Y): H 8.650 8.650 7.715 0.935 RESID 17 (L): N 117.280 117.280 116.253 1.027 RESID 17 (L): HA 3.792 3.792 4.018 -0.226 RESID 17 (L): C 175.010 175.010 179.119 -4.109 RESID 17 (L): CA 56.221 56.221 57.071 -0.850 RESID 17 (L): CB 41.476 41.476 41.632 -0.156 RESID 17 (L): H 8.419 8.419 7.899 0.520 RESID 18 (R): N 115.416 115.416 116.779 -1.363 RESID 18 (R): HA 4.579 4.579 4.823 -0.244 RESID 18 (R): C 175.874 175.874 177.095 -1.221 RESID 18 (R): CA 55.322 55.322 56.319 -0.997 RESID 18 (R): CB 30.375 30.375 30.509 -0.134 RESID 18 (R): H 7.212 7.212 8.428 -1.216 RESID 19 (T): N 117.095 117.095 118.257 -1.162 RESID 19 (T): HA 4.296 4.296 4.124 0.172 RESID 19 (T): C 173.038 173.038 174.089 -1.051 RESID 19 (T): CA 62.270 62.270 63.787 -1.517 RESID 19 (T): CB 69.436 69.436 68.532 0.904 RESID 19 (T): H 7.462 7.462 7.530 -0.068 RESID 20 (A): N 128.239 128.239 130.735 -2.496 RESID 20 (A): HA 4.151 4.151 4.366 -0.215 RESID 20 (A): C 177.148 177.148 177.192 -0.044 RESID 20 (A): CA 52.378 52.378 52.472 -0.094 RESID 20 (A): CB 18.697 18.697 19.992 -1.295 RESID 20 (A): H 8.607 8.607 7.942 0.665 RESID 21 (G): N 106.473 106.473 110.661 -4.188 RESID 21 (G): C 173.046 173.046 173.513 -0.467 RESID 21 (G): CA 44.516 44.516 44.471 0.045 RESID 21 (G): H 8.207 8.207 8.141 0.066 RESID 22 (S): N 115.592 115.592 117.039 -1.447 RESID 22 (S): HA 4.684 4.684 4.701 -0.017 RESID 22 (S): CA 56.763 56.763 57.904 -1.141 RESID 22 (S): CB 62.875 62.875 62.730 0.145 RESID 22 (S): H 8.177 8.177 8.172 0.005 RESID 23 (V): N 120.568 120.568 120.749 -0.181 RESID 23 (V): HA 4.817 4.817 4.574 0.243 RESID 23 (V): CA 58.256 58.256 59.332 -1.076 RESID 23 (V): CB 32.614 32.614 33.025 -0.411 RESID 23 (V): H 8.110 8.110 8.227 -0.117 RESID 24 (P): HA 4.400 4.400 4.623 -0.223 RESID 24 (P): CA 62.104 62.104 62.747 -0.643 RESID 24 (P): CB 31.625 31.625 32.144 -0.519 RESID 25 (V): N 122.444 122.444 122.135 0.309 RESID 25 (V): HA 3.666 3.666 3.478 0.188 RESID 25 (V): C 174.735 174.735 174.946 -0.211 RESID 25 (V): CA 58.474 58.474 60.726 -2.252 RESID 25 (V): CB 32.625 32.625 31.611 1.014 RESID 25 (V): H 8.187 8.187 8.208 -0.021 RESID 26 (P): HA 4.437 4.437 4.444 -0.007 RESID 26 (P): CA 62.431 62.431 62.449 -0.018 RESID 26 (P): CB 32.069 32.069 32.146 -0.077 RESID 27 (L): N 128.747 128.747 126.758 1.989 RESID 27 (L): HA 3.982 3.982 4.035 -0.053 RESID 27 (L): C 178.619 178.619 178.708 -0.089 RESID 27 (L): CA 58.471 58.471 58.824 -0.353 RESID 27 (L): CB 41.085 41.085 40.415 0.670 RESID 27 (L): H 8.871 8.871 8.645 0.226 RESID 28 (T): N 107.667 107.667 111.822 -4.155 RESID 28 (T): HA 3.962 3.962 3.967 -0.005 RESID 28 (T): C 177.771 177.771 176.432 1.339 RESID 28 (T): CA 64.160 64.160 65.432 -1.272 RESID 28 (T): CB 67.597 67.597 68.291 -0.694 RESID 28 (T): H 8.219 8.219 8.286 -0.067 RESID 29 (C): N 118.564 118.564 120.563 -1.999 RESID 29 (C): HA 4.471 4.471 4.281 0.190 RESID 29 (C): C 175.191 175.191 176.722 -1.531 RESID 29 (C): CA 58.136 58.136 60.653 -2.517 RESID 29 (C): CB 37.170 37.170 25.573 11.597 RESID 29 (C): H 7.177 7.177 7.939 -0.762 RESID 30 (C): N 117.371 117.371 121.111 -3.740 RESID 30 (C): HA 4.656 4.656 4.021 0.635 RESID 30 (C): C 177.101 177.101 177.351 -0.250 RESID 30 (C): CA 54.440 54.440 63.736 -9.296 RESID 30 (C): CB 31.989 31.989 25.714 6.275 RESID 30 (C): H 7.522 7.522 8.141 -0.619 RESID 31 (N): N 119.039 119.039 118.478 0.561 RESID 31 (N): HA 4.468 4.468 4.405 0.063 RESID 31 (N): C 178.119 178.119 177.819 0.300 RESID 31 (N): CA 55.778 55.778 56.738 -0.960 RESID 31 (N): CB 36.964 36.964 37.739 -0.774 RESID 31 (N): H 8.703 8.703 8.208 0.495 RESID 32 (G): N 111.440 111.440 108.086 3.354 RESID 32 (G): C 175.147 175.147 175.910 -0.763 RESID 32 (G): CA 47.058 47.058 46.634 0.424 RESID 32 (G): H 7.744 7.744 7.633 0.111 RESID 33 (V): N 122.106 122.106 122.968 -0.862 RESID 33 (V): HA 3.470 3.470 3.480 -0.010 RESID 33 (V): C 177.344 177.344 177.500 -0.156 RESID 33 (V): CA 66.135 66.135 66.407 -0.272 RESID 33 (V): CB 31.530 31.530 31.626 -0.096 RESID 33 (V): H 8.139 8.139 7.730 0.409 RESID 34 (R): N 119.957 119.957 119.983 -0.026 RESID 34 (R): HA 3.869 3.869 3.947 -0.078 RESID 34 (R): C 178.641 178.641 178.623 0.018 RESID 34 (R): CA 59.563 59.563 59.886 -0.323 RESID 34 (R): CB 29.978 29.978 29.910 0.068 RESID 34 (R): H 8.452 8.452 8.601 -0.149 RESID 35 (G): N 106.891 106.891 106.632 0.259 RESID 35 (G): C 176.413 176.413 176.384 0.029 RESID 35 (G): CA 46.653 46.653 46.699 -0.046 RESID 35 (G): H 8.062 8.062 7.771 0.291 RESID 36 (L): N 123.784 123.784 123.159 0.625 RESID 36 (L): HA 4.077 4.077 3.946 0.131 RESID 36 (L): C 177.848 177.848 178.281 -0.433 RESID 36 (L): CA 57.160 57.160 57.813 -0.653 RESID 36 (L): CB 41.162 41.162 41.744 -0.582 RESID 36 (L): H 8.119 8.119 7.809 0.310 RESID 37 (N): N 116.442 116.442 117.631 -1.189 RESID 37 (N): HA 4.507 4.507 4.348 0.159 RESID 37 (N): C 176.799 176.799 177.371 -0.572 RESID 37 (N): CA 55.501 55.501 56.519 -1.018 RESID 37 (N): CB 38.980 38.980 38.561 0.419 RESID 37 (N): H 7.847 7.847 8.113 -0.266 RESID 38 (N): N 115.049 115.049 118.230 -3.181 RESID 38 (N): HA 4.421 4.421 4.627 -0.206 RESID 38 (N): C 175.620 175.620 176.354 -0.734 RESID 38 (N): CA 54.393 54.393 55.910 -1.517 RESID 38 (N): CB 38.079 38.079 38.808 -0.729 RESID 38 (N): H 7.982 7.982 7.653 0.329 RESID 39 (A): N 119.826 119.826 122.528 -2.702 RESID 39 (A): HA 4.269 4.269 4.203 0.066 RESID 39 (A): C 176.587 176.587 177.769 -1.182 RESID 39 (A): CA 52.527 52.527 53.813 -1.286 RESID 39 (A): CB 18.507 18.507 19.069 -0.562 RESID 39 (A): H 7.624 7.624 7.929 -0.305 RESID 40 (A): N 120.950 120.950 119.942 1.008 RESID 40 (A): HA 4.642 4.642 4.207 0.435 RESID 40 (A): C 174.615 174.615 176.068 -1.453 RESID 40 (A): CA 50.169 50.169 51.890 -1.721 RESID 40 (A): CB 17.604 17.604 19.325 -1.721 RESID 40 (A): H 7.290 7.290 7.705 -0.415 RESID 41 (R): N 122.802 122.802 122.042 0.760 RESID 41 (R): HA 4.478 4.478 4.567 -0.089 RESID 41 (R): C 176.177 176.177 174.817 1.360 RESID 41 (R): CA 56.365 56.365 55.603 0.762 RESID 41 (R): CB 31.618 31.618 31.520 0.098 RESID 41 (R): H 9.046 9.046 8.381 0.665 RESID 42 (T): N 108.733 108.733 110.669 -1.936 RESID 42 (T): HA 4.740 4.740 4.555 0.185 RESID 42 (T): C 174.689 174.689 174.921 -0.232 RESID 42 (T): CA 58.871 58.871 60.348 -1.477 RESID 42 (T): CB 72.072 72.072 71.809 0.263 RESID 42 (T): H 7.739 7.739 7.276 0.463 RESID 43 (T): N 119.812 119.812 121.014 -1.202 RESID 43 (T): HA 3.847 3.847 3.923 -0.076 RESID 43 (T): C 175.620 175.620 176.332 -0.712 RESID 43 (T): CA 67.260 67.260 67.735 -0.475 RESID 43 (T): CB 68.592 68.592 68.700 -0.108 RESID 43 (T): H 8.836 8.836 8.778 0.058 RESID 44 (I): N 118.906 118.906 120.897 -1.991 RESID 44 (I): HA 3.757 3.757 3.686 0.071 RESID 44 (I): C 178.108 178.108 177.503 0.605 RESID 44 (I): CA 63.926 63.926 63.769 0.157 RESID 44 (I): CB 37.142 37.142 37.226 -0.084 RESID 44 (I): H 8.101 8.101 8.035 0.066 RESID 45 (D): N 122.298 122.298 120.510 1.788 RESID 45 (D): HA 4.425 4.425 4.318 0.107 RESID 45 (D): C 177.785 177.785 178.929 -1.144 RESID 45 (D): CA 57.295 57.295 57.581 -0.286 RESID 45 (D): CB 40.548 40.548 40.068 0.480 RESID 45 (D): H 7.680 7.680 8.210 -0.530 RESID 46 (R): N 120.337 120.337 119.422 0.915 RESID 46 (R): HA 3.876 3.876 4.077 -0.201 RESID 46 (R): C 177.807 177.807 178.700 -0.893 RESID 46 (R): CA 60.277 60.277 58.546 1.731 RESID 46 (R): CB 30.939 30.939 29.545 1.394 RESID 46 (R): H 8.515 8.515 7.915 0.600 RESID 47 (R): N 119.948 119.948 118.220 1.728 RESID 47 (R): HA 3.665 3.665 4.311 -0.646 RESID 47 (R): C 178.290 178.290 179.005 -0.715 RESID 47 (R): CA 60.686 60.686 58.905 1.781 RESID 47 (R): CB 29.376 29.376 29.347 0.029 RESID 47 (R): H 8.514 8.514 7.877 0.637 RESID 48 (T): N 117.694 117.694 118.098 -0.404 RESID 48 (T): HA 3.942 3.942 3.926 0.016 RESID 48 (T): C 175.681 175.681 176.415 -0.734 RESID 48 (T): CA 66.372 66.372 67.288 -0.916 RESID 48 (T): CB 68.274 68.274 68.441 -0.167 RESID 48 (T): H 8.269 8.269 8.242 0.027 RESID 49 (A): N 124.040 124.040 123.856 0.184 RESID 49 (A): HA 3.654 3.654 4.267 -0.613 RESID 49 (A): C 177.390 177.390 179.297 -1.907 RESID 49 (A): CA 55.805 55.805 54.965 0.840 RESID 49 (A): CB 16.984 16.984 18.053 -1.069 RESID 49 (A): H 8.550 8.550 8.015 0.535 RESID 50 (C): N 116.329 116.329 117.021 -0.692 RESID 50 (C): HA 3.545 3.545 4.139 -0.594 RESID 50 (C): C 175.828 175.828 176.922 -1.094 RESID 50 (C): CA 60.131 60.131 61.236 -1.105 RESID 50 (C): CB 34.259 34.259 25.083 9.176 RESID 50 (C): H 7.989 7.989 8.475 -0.486 RESID 51 (N): N 120.444 120.444 119.483 0.961 RESID 51 (N): HA 4.378 4.378 4.624 -0.246 RESID 51 (N): C 178.199 178.199 177.247 0.952 RESID 51 (N): CA 56.565 56.565 56.027 0.538 RESID 51 (N): CB 38.593 38.593 37.678 0.915 RESID 51 (N): H 8.323 8.323 8.236 0.087 RESID 52 (C): N 119.488 119.488 118.293 1.195 RESID 52 (C): HA 4.373 4.373 4.318 0.055 RESID 52 (C): C 177.254 177.254 176.239 1.015 RESID 52 (C): CA 57.075 57.075 61.419 -4.344 RESID 52 (C): CB 36.261 36.261 25.765 10.496 RESID 52 (C): H 8.782 8.782 7.636 1.146 RESID 53 (L): N 122.617 122.617 119.206 3.411 RESID 53 (L): HA 3.901 3.901 4.355 -0.454 RESID 53 (L): C 177.359 177.359 178.255 -0.896 RESID 53 (L): CA 57.761 57.761 56.660 1.101 RESID 53 (L): CB 41.156 41.156 42.620 -1.464 RESID 53 (L): H 8.549 8.549 7.665 0.884 RESID 54 (K): N 122.313 122.313 119.929 2.384 RESID 54 (K): HA 4.000 4.000 3.921 0.079 RESID 54 (K): C 178.656 178.656 179.285 -0.629 RESID 54 (K): CA 59.520 59.520 59.361 0.159 RESID 54 (K): CB 33.175 33.175 31.742 1.433 RESID 54 (K): H 8.409 8.409 8.325 0.084 RESID 55 (Q): N 117.604 117.604 116.952 0.652 RESID 55 (Q): HA 4.122 4.122 4.093 0.029 RESID 55 (Q): C 179.074 179.074 178.664 0.410 RESID 55 (Q): CA 58.354 58.354 59.222 -0.868 RESID 55 (Q): CB 27.875 27.875 28.379 -0.504 RESID 55 (Q): H 7.735 7.735 7.800 -0.065 RESID 56 (T): N 118.464 118.464 116.471 1.993 RESID 56 (T): HA 3.884 3.884 4.060 -0.176 RESID 56 (T): C 175.389 175.389 175.888 -0.499 RESID 56 (T): CA 66.829 66.829 66.235 0.594 RESID 56 (T): CB 68.401 68.401 68.668 -0.267 RESID 56 (T): H 8.091 8.091 7.269 0.822 RESID 57 (A): N 121.609 121.609 123.649 -2.040 RESID 57 (A): HA 3.852 3.852 3.947 -0.095 RESID 57 (A): C 178.061 178.061 178.694 -0.633 RESID 57 (A): CA 54.457 54.457 55.115 -0.658 RESID 57 (A): CB 16.448 16.448 18.415 -1.967 RESID 57 (A): H 8.619 8.619 8.014 0.605 RESID 58 (N): N 113.169 113.169 115.473 -2.304 RESID 58 (N): HA 4.446 4.446 4.459 -0.013 RESID 58 (N): C 174.706 174.706 176.512 -1.806 RESID 58 (N): CA 54.894 54.894 55.431 -0.537 RESID 58 (N): CB 39.606 39.606 38.758 0.848 RESID 58 (N): H 7.695 7.695 8.103 -0.408 RESID 59 (A): N 119.952 119.952 121.680 -1.728 RESID 59 (A): HA 4.382 4.382 4.240 0.142 RESID 59 (A): C 176.966 176.966 178.087 -1.121 RESID 59 (A): CA 52.142 52.142 52.940 -0.798 RESID 59 (A): CB 19.235 19.235 19.298 -0.063 RESID 59 (A): H 7.506 7.506 7.438 0.068 RESID 60 (I): N 120.027 120.027 120.999 -0.972 RESID 60 (I): HA 4.067 4.067 3.810 0.257 RESID 60 (I): C 175.009 175.009 176.392 -1.383 RESID 60 (I): CA 60.557 60.557 62.590 -2.033 RESID 60 (I): CB 37.427 37.427 36.980 0.447 RESID 60 (I): H 7.184 7.184 8.372 -1.188 RESID 61 (A): N 130.970 130.970 130.082 0.888 RESID 61 (A): HA 4.151 4.151 4.113 0.038 RESID 61 (A): C 177.709 177.709 177.341 0.368 RESID 61 (A): CA 53.789 53.789 54.032 -0.243 RESID 61 (A): CB 18.322 18.322 18.752 -0.430 RESID 61 (A): H 8.486 8.486 8.542 -0.056 RESID 62 (D): N 114.991 114.991 117.376 -2.385 RESID 62 (D): HA 4.479 4.479 4.752 -0.273 RESID 62 (D): C 174.354 174.354 174.861 -0.507 RESID 62 (D): CA 52.461 52.461 53.334 -0.873 RESID 62 (D): CB 37.900 37.900 40.455 -2.554 RESID 62 (D): H 8.543 8.543 8.105 0.438 RESID 63 (L): N 118.657 118.657 122.396 -3.739 RESID 63 (L): HA 3.766 3.766 4.418 -0.652 RESID 63 (L): C 175.646 175.646 175.013 0.633 RESID 63 (L): CA 55.561 55.561 54.695 0.866 RESID 63 (L): CB 42.180 42.180 42.414 -0.234 RESID 63 (L): H 7.012 7.012 7.546 -0.534 RESID 64 (N): N 125.123 125.123 126.536 -1.413 RESID 64 (N): HA 4.711 4.711 4.668 0.043 RESID 64 (N): C 175.086 175.086 175.982 -0.896 RESID 64 (N): CA 51.664 51.664 52.217 -0.553 RESID 64 (N): CB 37.101 37.101 38.069 -0.968 RESID 64 (N): H 8.947 8.947 8.480 0.467 RESID 65 (L): N 126.541 126.541 124.639 1.902 RESID 65 (L): HA 3.915 3.915 3.810 0.105 RESID 65 (L): C 179.923 179.923 178.371 1.552 RESID 65 (L): CA 57.744 57.744 57.677 0.067 RESID 65 (L): CB 40.932 40.932 41.256 -0.324 RESID 65 (L): H 8.515 8.515 8.238 0.277 RESID 66 (N): N 119.258 119.258 117.574 1.684 RESID 66 (N): HA 4.515 4.515 4.580 -0.065 RESID 66 (N): C 177.832 177.832 177.314 0.518 RESID 66 (N): CA 55.848 55.848 56.007 -0.159 RESID 66 (N): CB 37.670 37.670 37.637 0.033 RESID 66 (N): H 8.376 8.376 7.862 0.514 RESID 67 (A): N 125.139 125.139 123.370 1.769 RESID 67 (A): HA 4.144 4.144 4.232 -0.088 RESID 67 (A): C 180.849 180.849 179.162 1.687 RESID 67 (A): CA 53.639 53.639 54.759 -1.120 RESID 67 (A): CB 17.340 17.340 17.995 -0.655 RESID 67 (A): H 7.835 7.835 7.960 -0.125 RESID 68 (A): N 119.901 119.901 119.715 0.186 RESID 68 (A): HA 3.959 3.959 4.114 -0.155 RESID 68 (A): C 178.092 178.092 178.235 -0.143 RESID 68 (A): CA 54.893 54.893 54.486 0.407 RESID 68 (A): CB 17.324 17.324 18.597 -1.273 RESID 68 (A): H 8.187 8.187 8.505 -0.318 RESID 69 (A): N 118.169 118.169 119.801 -1.632 RESID 69 (A): HA 4.233 4.233 4.480 -0.247 RESID 69 (A): C 179.953 179.953 179.681 0.272 RESID 69 (A): CA 54.247 54.247 53.958 0.290 RESID 69 (A): CB 17.943 17.943 19.609 -1.666 RESID 69 (A): H 7.987 7.987 7.480 0.507 RESID 70 (G): N 102.097 102.097 107.720 -5.623 RESID 70 (G): C 173.713 173.713 175.792 -2.079 RESID 70 (G): CA 44.759 44.759 46.328 -1.569 RESID 70 (G): H 7.736 7.736 8.214 -0.478 RESID 71 (L): N 121.365 121.365 123.427 -2.062 RESID 71 (L): HA 4.384 4.384 4.096 0.288 RESID 71 (L): C 173.650 173.650 175.747 -2.097 RESID 71 (L): CA 59.180 59.180 59.708 -0.528 RESID 71 (L): CB 39.573 39.573 39.962 -0.389 RESID 71 (L): H 7.180 7.180 8.461 -1.281 RESID 72 (P): HA 3.870 3.870 4.213 -0.343 RESID 72 (P): CA 67.297 67.297 65.685 1.612 RESID 72 (P): CB 30.585 30.585 30.747 -0.162 RESID 73 (A): N 119.120 119.120 119.531 -0.411 RESID 73 (A): HA 4.108 4.108 4.190 -0.082 RESID 73 (A): C 181.784 181.784 178.947 2.837 RESID 73 (A): CA 54.924 54.924 54.663 0.261 RESID 73 (A): CB 17.718 17.718 18.287 -0.569 RESID 73 (A): H 7.959 7.959 7.849 0.110 RESID 74 (K): N 119.785 119.785 116.742 3.043 RESID 74 (K): HA 4.059 4.059 4.364 -0.305 RESID 74 (K): C 178.488 178.488 178.279 0.209 RESID 74 (K): CA 58.725 58.725 57.429 1.296 RESID 74 (K): CB 32.390 32.390 33.243 -0.853 RESID 74 (K): H 8.259 8.259 7.501 0.758 RESID 75 (C): N 114.446 114.446 115.696 -1.250 RESID 75 (C): HA 4.759 4.759 4.132 0.627 RESID 75 (C): C 174.445 174.445 176.240 -1.795 RESID 75 (C): CA 52.907 52.907 61.475 -8.568 RESID 75 (C): CB 35.891 35.891 26.587 9.304 RESID 75 (C): H 7.807 7.807 8.523 -0.716 RESID 76 (G): N 110.871 110.871 103.655 7.216 RESID 76 (G): C 173.789 173.789 175.060 -1.271 RESID 76 (G): CA 46.203 46.203 45.029 1.174 RESID 76 (G): H 7.987 7.987 7.514 0.473 RESID 77 (V): N 119.259 119.259 123.564 -4.305 RESID 77 (V): HA 4.149 4.149 4.011 0.138 RESID 77 (V): C 173.606 173.606 176.715 -3.109 RESID 77 (V): CA 60.010 60.010 62.385 -2.375 RESID 77 (V): CB 33.888 33.888 30.217 3.671 RESID 77 (V): H 8.168 8.168 8.443 -0.275 RESID 78 (N): N 125.739 125.739 119.457 6.282 RESID 78 (N): HA 4.687 4.687 4.489 0.198 RESID 78 (N): C 173.972 173.972 175.661 -1.689 RESID 78 (N): CA 51.804 51.804 55.713 -3.909 RESID 78 (N): CB 37.522 37.522 37.288 0.234 RESID 78 (N): H 8.595 8.595 8.081 0.514 RESID 79 (I): N 123.269 123.269 120.709 2.560 RESID 79 (I): HA 4.407 4.407 3.973 0.434 RESID 79 (I): C 175.707 175.707 175.246 0.461 RESID 79 (I): CA 57.263 57.263 61.724 -4.460 RESID 79 (I): CB 38.692 38.692 37.847 0.845 RESID 79 (I): H 7.490 7.490 8.107 -0.617 RESID 80 (P): HA 4.545 4.545 4.397 0.148 RESID 80 (P): C 173.928 173.928 175.436 -1.508 RESID 80 (P): CA 63.769 63.769 63.369 0.400 RESID 80 (P): CB 30.333 30.333 30.590 -0.257 RESID 81 (Y): N 115.596 115.596 123.577 -7.981 RESID 81 (Y): HA 4.756 4.756 4.716 0.040 RESID 81 (Y): C 172.554 172.554 173.823 -1.269 RESID 81 (Y): CA 54.217 54.217 57.604 -3.387 RESID 81 (Y): CB 39.435 39.435 42.699 -3.264 RESID 81 (Y): H 6.566 6.566 7.826 -1.260 RESID 82 (K): N 118.572 118.572 122.222 -3.650 RESID 82 (K): HA 4.407 4.407 4.763 -0.356 RESID 82 (K): C 176.795 176.795 176.051 0.744 RESID 82 (K): CA 54.523 54.523 54.752 -0.229 RESID 82 (K): CB 33.584 33.584 35.217 -1.633 RESID 82 (K): H 8.170 8.170 8.476 -0.306 RESID 83 (I): N 128.219 128.219 119.186 9.033 RESID 83 (I): HA 4.059 4.059 4.451 -0.392 RESID 83 (I): CA 61.386 61.386 59.744 1.642 RESID 83 (I): CB 35.648 35.648 38.367 -2.719 RESID 83 (I): H 9.374 9.374 8.430 0.944 RESID 84 (S): N 121.442 121.442 115.276 6.166 RESID 84 (S): HA 4.702 4.702 4.482 0.220 RESID 84 (S): C 176.398 176.398 172.670 3.728 RESID 84 (S): CA 54.826 54.826 57.336 -2.510 RESID 84 (S): CB 64.454 64.454 64.268 0.186 RESID 84 (S): H 6.689 6.689 8.012 -1.323 RESID 85 (P): HA 4.563 4.563 4.885 -0.322 RESID 85 (P): CA 63.711 63.711 63.675 0.036 RESID 85 (P): CB 31.930 31.930 30.496 1.434 RESID 86 (S): N 109.474 109.474 113.816 -4.342 RESID 86 (S): HA 4.638 4.638 4.564 0.074 RESID 86 (S): CA 56.757 56.757 58.689 -1.932 RESID 86 (S): CB 63.491 63.491 65.198 -1.707 RESID 86 (S): H 7.947 7.947 8.224 -0.277 RESID 87 (T): HA 3.809 3.809 4.252 -0.443 RESID 87 (T): C 171.688 171.688 174.412 -2.724 RESID 87 (T): CA 63.765 63.765 63.623 0.142 RESID 87 (T): CB 69.896 69.896 69.754 0.142 RESID 88 (D): N 124.634 124.634 127.793 -3.159 RESID 88 (D): HA 4.789 4.789 4.609 0.180 RESID 88 (D): CA 51.746 51.746 52.832 -1.086 RESID 88 (D): CB 38.906 38.906 40.852 -1.946 RESID 88 (D): H 8.628 8.628 8.365 0.263 RESID 89 (C): N 125.452 125.452 115.848 9.604 RESID 89 (C): HA 4.425 4.425 3.929 0.496 RESID 89 (C): C 175.346 175.346 174.192 1.154 RESID 89 (C): CA 54.899 54.899 59.357 -4.458 RESID 89 (C): CB 36.960 36.960 25.220 11.740 RESID 89 (C): H 8.647 8.647 7.493 1.154 RESID 90 (N): N 116.267 116.267 116.427 -0.160 RESID 90 (N): HA 4.456 4.456 4.509 -0.053 RESID 90 (N): C 175.437 175.437 177.340 -1.903 RESID 90 (N): CA 54.691 54.691 55.094 -0.403 RESID 90 (N): CB 37.607 37.607 39.095 -1.488 RESID 90 (N): H 8.348 8.348 8.532 -0.184 RESID 91 (R): N 115.341 115.341 119.993 -4.652 RESID 91 (R): HA 4.322 4.322 4.212 0.110 RESID 91 (R): C 175.783 175.783 176.473 -0.690 RESID 91 (R): CA 54.915 54.915 58.407 -3.493 RESID 91 (R): CB 30.145 30.145 30.153 -0.008 RESID 91 (R): H 7.133 7.133 8.348 -1.215 RESID 92 (V): N 121.309 121.309 118.517 2.792 RESID 92 (V): HA 3.949 3.949 4.122 -0.173 RESID 92 (V): C 174.084 174.084 176.527 -2.443 RESID 92 (V): CA 62.875 62.875 62.037 0.838 RESID 92 (V): CB 32.316 32.316 29.868 2.448 RESID 92 (V): H 6.990 6.990 7.549 -0.559 N HA C CA CB H RESID 3 (C): -3.500 0.649 ----- -9.038 4.997 0.755 RESID 4 (G): 3.456 ----- ----- -0.445 ----- 0.209 RESID 5 (Q): 0.338 0.068 -0.083 -0.323 0.188 -0.592 RESID 6 (V): 0.841 0.084 -1.824 -0.737 -0.386 -0.890 RESID 7 (T): -0.658 -0.303 ----- -0.554 -0.187 0.604 RESID 8 (G): -0.298 ----- 0.699 0.483 ----- 0.164 RESID 9 (A): 1.212 -0.052 -0.782 0.136 -1.774 -0.360 RESID 10 (L): -6.003 -0.388 0.038 -1.208 0.878 -0.383 RESID 11 (A): 0.135 0.064 0.059 0.147 -1.010 -0.340 RESID 12 (P): ----- 0.188 ----- 0.561 0.155 ----- RESID 13 (C): -1.457 0.189 -1.973 -6.079 14.661 1.315 RESID 14 (L): -0.305 -0.058 -1.833 0.950 -0.194 -0.056 RESID 15 (G): 0.097 ----- 0.999 -0.469 ----- -0.142 RESID 16 (Y): 4.129 -0.387 1.427 0.959 -0.984 0.935 RESID 17 (L): 1.027 -0.226 -4.109 -0.850 -0.156 0.520 RESID 18 (R): -1.363 -0.244 -1.221 -0.997 -0.134 -1.216 RESID 19 (T): -1.162 0.172 -1.051 -1.517 0.904 -0.068 RESID 20 (A): -2.496 -0.215 -0.044 -0.094 -1.295 0.665 RESID 21 (G): -4.188 ----- -0.467 0.045 ----- 0.066 RESID 22 (S): -1.447 -0.017 ----- -1.141 0.145 0.005 RESID 23 (V): -0.181 0.243 ----- -1.076 -0.411 -0.117 RESID 24 (P): ----- -0.223 ----- -0.643 -0.519 ----- RESID 25 (V): 0.309 0.188 -0.211 -2.252 1.014 -0.021 RESID 26 (P): ----- -0.007 ----- -0.018 -0.077 ----- RESID 27 (L): 1.989 -0.053 -0.089 -0.353 0.670 0.226 RESID 28 (T): -4.155 -0.005 1.339 -1.272 -0.694 -0.067 RESID 29 (C): -1.999 0.190 -1.531 -2.517 11.597 -0.762 RESID 30 (C): -3.740 0.635 -0.250 -9.296 6.275 -0.619 RESID 31 (N): 0.561 0.063 0.300 -0.960 -0.774 0.495 RESID 32 (G): 3.354 ----- -0.763 0.424 ----- 0.111 RESID 33 (V): -0.862 -0.010 -0.156 -0.272 -0.096 0.409 RESID 34 (R): -0.026 -0.078 0.018 -0.323 0.068 -0.149 RESID 35 (G): 0.259 ----- 0.029 -0.046 ----- 0.291 RESID 36 (L): 0.625 0.131 -0.433 -0.653 -0.582 0.310 RESID 37 (N): -1.189 0.159 -0.572 -1.018 0.419 -0.266 RESID 38 (N): -3.181 -0.206 -0.734 -1.517 -0.729 0.329 RESID 39 (A): -2.702 0.066 -1.182 -1.286 -0.562 -0.305 RESID 40 (A): 1.008 0.435 -1.453 -1.721 -1.721 -0.415 RESID 41 (R): 0.760 -0.089 1.360 0.762 0.098 0.665 RESID 42 (T): -1.936 0.185 -0.232 -1.477 0.263 0.463 RESID 43 (T): -1.202 -0.076 -0.712 -0.475 -0.108 0.058 RESID 44 (I): -1.991 0.071 0.605 0.157 -0.084 0.066 RESID 45 (D): 1.788 0.107 -1.144 -0.286 0.480 -0.530 RESID 46 (R): 0.915 -0.201 -0.893 1.731 1.394 0.600 RESID 47 (R): 1.728 -0.646 -0.715 1.781 0.029 0.637 RESID 48 (T): -0.404 0.016 -0.734 -0.916 -0.167 0.027 RESID 49 (A): 0.184 -0.613 -1.907 0.840 -1.069 0.535 RESID 50 (C): -0.692 -0.594 -1.094 -1.105 9.176 -0.486 RESID 51 (N): 0.961 -0.246 0.952 0.538 0.915 0.087 RESID 52 (C): 1.195 0.055 1.015 -4.344 10.496 1.146 RESID 53 (L): 3.411 -0.454 -0.896 1.101 -1.464 0.884 RESID 54 (K): 2.384 0.079 -0.629 0.159 1.433 0.084 RESID 55 (Q): 0.652 0.029 0.410 -0.868 -0.504 -0.065 RESID 56 (T): 1.993 -0.176 -0.499 0.594 -0.267 0.822 RESID 57 (A): -2.040 -0.095 -0.633 -0.658 -1.967 0.605 RESID 58 (N): -2.304 -0.013 -1.806 -0.537 0.848 -0.408 RESID 59 (A): -1.728 0.142 -1.121 -0.798 -0.063 0.068 RESID 60 (I): -0.972 0.257 -1.383 -2.033 0.447 -1.188 RESID 61 (A): 0.888 0.038 0.368 -0.243 -0.430 -0.056 RESID 62 (D): -2.385 -0.273 -0.507 -0.873 -2.554 0.438 RESID 63 (L): -3.739 -0.652 0.633 0.866 -0.234 -0.534 RESID 64 (N): -1.413 0.043 -0.896 -0.553 -0.968 0.467 RESID 65 (L): 1.902 0.105 1.552 0.067 -0.324 0.277 RESID 66 (N): 1.684 -0.065 0.518 -0.159 0.033 0.514 RESID 67 (A): 1.769 -0.088 1.687 -1.120 -0.655 -0.125 RESID 68 (A): 0.186 -0.155 -0.143 0.407 -1.273 -0.318 RESID 69 (A): -1.632 -0.247 0.272 0.290 -1.666 0.507 RESID 70 (G): -5.623 ----- -2.079 -1.569 ----- -0.478 RESID 71 (L): -2.062 0.288 -2.097 -0.528 -0.389 -1.281 RESID 72 (P): ----- -0.343 ----- 1.612 -0.162 ----- RESID 73 (A): -0.411 -0.082 2.837 0.261 -0.569 0.110 RESID 74 (K): 3.043 -0.305 0.209 1.296 -0.853 0.758 RESID 75 (C): -1.250 0.627 -1.795 -8.568 9.304 -0.716 RESID 76 (G): 7.216 ----- -1.271 1.174 ----- 0.473 RESID 77 (V): -4.305 0.138 -3.109 -2.375 3.671 -0.275 RESID 78 (N): 6.282 0.198 -1.689 -3.909 0.234 0.514 RESID 79 (I): 2.560 0.434 0.461 -4.460 0.845 -0.617 RESID 80 (P): ----- 0.148 -1.508 0.400 -0.257 ----- RESID 81 (Y): -7.981 0.040 -1.269 -3.387 -3.264 -1.260 RESID 82 (K): -3.650 -0.356 0.744 -0.229 -1.633 -0.306 RESID 83 (I): 9.033 -0.392 ----- 1.642 -2.719 0.944 RESID 84 (S): 6.166 0.220 3.728 -2.510 0.186 -1.323 RESID 85 (P): ----- -0.322 ----- 0.036 1.434 ----- RESID 86 (S): -4.342 0.074 ----- -1.932 -1.707 -0.277 RESID 87 (T): ----- -0.443 -2.724 0.142 0.142 ----- RESID 88 (D): -3.159 0.180 ----- -1.086 -1.946 0.263 RESID 89 (C): 9.604 0.496 1.154 -4.458 11.740 1.154 RESID 90 (N): -0.160 -0.053 -1.903 -0.403 -1.488 -0.184 RESID 91 (R): -4.652 0.110 -0.690 -3.493 -0.008 -1.215 RESID 92 (V): 2.792 -0.173 -2.443 0.838 2.448 -0.559 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 84 Average Difference: 0.091 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 99 Average Difference: -0.003 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 78 Average Difference: 0.469 +/- 1.285 ppm DATA CS_STAT_INFO CA RMS: 2.262 ppm Count: 91 Average Difference: 0.934 +/- 2.071 ppm DATA CS_STAT_INFO CB RMS: 3.344 ppm Count: 83 Average Difference: -0.686 +/- 3.293 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 84 Average Difference: -0.021 +/- 0.595 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 115.169 -1.189 RESID 2 (T): HA 4.807 4.807 4.649 0.158 RESID 2 (T): C 175.361 175.361 176.165 -0.804 RESID 2 (T): CA 58.659 58.659 61.069 -2.410 RESID 2 (T): CB 71.525 71.525 70.011 1.514 RESID 2 (T): H 8.298 8.298 8.285 0.013 RESID 3 (C): N 116.929 116.929 124.638 -7.709 RESID 3 (C): HA 4.720 4.720 3.993 0.727 RESID 3 (C): CA 54.110 54.110 62.698 -8.588 RESID 3 (C): CB 31.416 31.416 26.690 4.726 RESID 3 (C): H 9.330 9.330 9.104 0.226 RESID 4 (G): N 110.525 110.525 107.824 2.701 RESID 4 (G): CA 46.883 46.883 47.324 -0.441 RESID 4 (G): H 8.739 8.739 8.677 0.062 RESID 5 (Q): N 121.402 121.402 121.370 0.032 RESID 5 (Q): HA 4.122 4.122 4.034 0.088 RESID 5 (Q): C 178.604 178.604 178.734 -0.130 RESID 5 (Q): CA 58.066 58.066 58.455 -0.389 RESID 5 (Q): CB 28.797 28.797 28.685 0.112 RESID 5 (Q): H 7.651 7.651 7.672 -0.021 RESID 6 (V): N 120.864 120.864 119.984 0.880 RESID 6 (V): HA 3.622 3.622 3.531 0.091 RESID 6 (V): C 176.268 176.268 178.039 -1.771 RESID 6 (V): CA 65.939 65.939 66.790 -0.851 RESID 6 (V): CB 31.034 31.034 31.549 -0.515 RESID 6 (V): H 7.566 7.566 7.802 -0.236 RESID 7 (T): N 113.871 113.871 114.839 -0.968 RESID 7 (T): HA 3.697 3.697 3.978 -0.281 RESID 7 (T): CA 65.959 65.959 66.620 -0.661 RESID 7 (T): CB 68.108 68.108 68.498 -0.390 RESID 7 (T): H 8.835 8.835 8.254 0.581 RESID 8 (G): N 108.517 108.517 108.632 -0.115 RESID 8 (G): C 175.828 175.828 174.856 0.972 RESID 8 (G): CA 46.675 46.675 46.430 0.245 RESID 8 (G): H 7.900 7.900 7.786 0.114 RESID 9 (A): N 123.446 123.446 123.760 -0.314 RESID 9 (A): HA 4.160 4.160 4.477 -0.317 RESID 9 (A): C 177.583 177.583 179.165 -1.582 RESID 9 (A): CA 54.053 54.053 53.433 0.620 RESID 9 (A): CB 17.914 17.914 19.350 -1.436 RESID 9 (A): H 7.483 7.483 7.810 -0.327 RESID 10 (L): N 112.012 112.012 118.578 -6.566 RESID 10 (L): HA 4.156 4.156 4.389 -0.233 RESID 10 (L): C 177.573 177.573 177.738 -0.165 RESID 10 (L): CA 53.384 53.384 54.949 -1.565 RESID 10 (L): CB 42.102 42.102 40.643 1.459 RESID 10 (L): H 7.279 7.279 7.924 -0.645 RESID 11 (A): N 124.705 124.705 124.184 0.521 RESID 11 (A): HA 4.251 4.251 4.200 0.051 RESID 11 (A): C 176.754 176.754 176.685 0.069 RESID 11 (A): CA 56.645 56.645 56.519 0.126 RESID 11 (A): CB 15.503 15.503 16.585 -1.082 RESID 11 (A): H 7.517 7.517 7.896 -0.379 RESID 12 (P): HA 4.663 4.663 4.476 0.187 RESID 12 (P): CA 64.423 64.423 63.921 0.502 RESID 12 (P): CB 31.214 31.214 30.992 0.222 RESID 13 (C): N 114.976 114.976 116.453 -1.477 RESID 13 (C): HA 4.618 4.618 4.392 0.226 RESID 13 (C): C 174.583 174.583 176.606 -2.023 RESID 13 (C): CA 53.992 53.992 60.517 -6.525 RESID 13 (C): CB 42.898 42.898 28.144 14.754 RESID 13 (C): H 8.801 8.801 7.390 1.411 RESID 14 (L): N 121.119 121.119 121.737 -0.618 RESID 14 (L): HA 3.817 3.817 3.888 -0.071 RESID 14 (L): C 177.057 177.057 178.764 -1.707 RESID 14 (L): CA 59.303 59.303 58.133 1.170 RESID 14 (L): CB 40.871 40.871 40.957 -0.086 RESID 14 (L): H 7.665 7.665 7.698 -0.033 RESID 15 (G): N 105.845 105.845 106.703 -0.858 RESID 15 (G): C 176.947 176.947 175.874 1.073 RESID 15 (G): CA 46.859 46.859 47.370 -0.511 RESID 15 (G): H 8.322 8.322 8.429 -0.107 RESID 16 (Y): N 125.900 125.900 121.061 4.839 RESID 16 (Y): HA 4.004 4.004 4.418 -0.414 RESID 16 (Y): C 177.192 177.192 175.676 1.516 RESID 16 (Y): CA 61.361 61.361 59.662 1.699 RESID 16 (Y): CB 37.906 37.906 38.756 -0.850 RESID 16 (Y): H 8.650 8.650 7.685 0.965 RESID 17 (L): N 117.280 117.280 117.067 0.213 RESID 17 (L): HA 3.792 3.792 3.957 -0.165 RESID 17 (L): C 175.010 175.010 178.794 -3.784 RESID 17 (L): CA 56.221 56.221 57.097 -0.876 RESID 17 (L): CB 41.476 41.476 41.884 -0.408 RESID 17 (L): H 8.419 8.419 7.307 1.112 RESID 18 (R): N 115.416 115.416 116.562 -1.146 RESID 18 (R): HA 4.579 4.579 4.711 -0.132 RESID 18 (R): C 175.874 175.874 176.782 -0.908 RESID 18 (R): CA 55.322 55.322 56.271 -0.949 RESID 18 (R): CB 30.375 30.375 30.724 -0.349 RESID 18 (R): H 7.212 7.212 8.458 -1.246 RESID 19 (T): N 117.095 117.095 118.238 -1.143 RESID 19 (T): HA 4.296 4.296 4.128 0.168 RESID 19 (T): C 173.038 173.038 174.042 -1.004 RESID 19 (T): CA 62.270 62.270 63.819 -1.549 RESID 19 (T): CB 69.436 69.436 68.567 0.869 RESID 19 (T): H 7.462 7.462 7.425 0.037 RESID 20 (A): N 128.239 128.239 130.505 -2.266 RESID 20 (A): HA 4.151 4.151 4.428 -0.277 RESID 20 (A): C 177.148 177.148 177.202 -0.054 RESID 20 (A): CA 52.378 52.378 52.238 0.140 RESID 20 (A): CB 18.697 18.697 20.095 -1.398 RESID 20 (A): H 8.607 8.607 8.000 0.607 RESID 21 (G): N 106.473 106.473 110.883 -4.410 RESID 21 (G): C 173.046 173.046 173.687 -0.641 RESID 21 (G): CA 44.516 44.516 44.582 -0.066 RESID 21 (G): H 8.207 8.207 8.230 -0.023 RESID 22 (S): N 115.592 115.592 117.069 -1.477 RESID 22 (S): HA 4.684 4.684 4.715 -0.031 RESID 22 (S): CA 56.763 56.763 57.794 -1.031 RESID 22 (S): CB 62.875 62.875 62.891 -0.016 RESID 22 (S): H 8.177 8.177 8.199 -0.022 RESID 23 (V): N 120.568 120.568 122.482 -1.914 RESID 23 (V): HA 4.817 4.817 4.594 0.223 RESID 23 (V): CA 58.256 58.256 59.275 -1.019 RESID 23 (V): CB 32.614 32.614 33.330 -0.716 RESID 23 (V): H 8.110 8.110 8.272 -0.162 RESID 24 (P): HA 4.400 4.400 4.641 -0.241 RESID 24 (P): CA 62.104 62.104 62.592 -0.488 RESID 24 (P): CB 31.625 31.625 32.255 -0.630 RESID 25 (V): N 122.444 122.444 121.942 0.502 RESID 25 (V): HA 3.666 3.666 3.378 0.288 RESID 25 (V): C 174.735 174.735 174.931 -0.196 RESID 25 (V): CA 58.474 58.474 61.442 -2.968 RESID 25 (V): CB 32.625 32.625 31.993 0.632 RESID 25 (V): H 8.187 8.187 8.301 -0.114 RESID 26 (P): HA 4.437 4.437 4.472 -0.035 RESID 26 (P): CA 62.431 62.431 62.466 -0.035 RESID 26 (P): CB 32.069 32.069 32.257 -0.188 RESID 27 (L): N 128.747 128.747 127.718 1.029 RESID 27 (L): HA 3.982 3.982 4.004 -0.022 RESID 27 (L): C 178.619 178.619 178.317 0.302 RESID 27 (L): CA 58.471 58.471 58.974 -0.503 RESID 27 (L): CB 41.085 41.085 41.133 -0.048 RESID 27 (L): H 8.871 8.871 8.664 0.207 RESID 28 (T): N 107.667 107.667 112.585 -4.918 RESID 28 (T): HA 3.962 3.962 3.915 0.047 RESID 28 (T): C 177.771 177.771 176.680 1.091 RESID 28 (T): CA 64.160 64.160 65.842 -1.682 RESID 28 (T): CB 67.597 67.597 67.338 0.259 RESID 28 (T): H 8.219 8.219 8.338 -0.119 RESID 29 (C): N 118.564 118.564 121.606 -3.042 RESID 29 (C): HA 4.471 4.471 4.187 0.284 RESID 29 (C): C 175.191 175.191 177.270 -2.079 RESID 29 (C): CA 58.136 58.136 61.337 -3.200 RESID 29 (C): CB 37.170 37.170 25.620 11.550 RESID 29 (C): H 7.177 7.177 8.270 -1.093 RESID 30 (C): N 117.371 117.371 121.302 -3.931 RESID 30 (C): HA 4.656 4.656 3.962 0.694 RESID 30 (C): C 177.101 177.101 177.103 -0.002 RESID 30 (C): CA 54.440 54.440 64.203 -9.763 RESID 30 (C): CB 31.989 31.989 25.871 6.118 RESID 30 (C): H 7.522 7.522 7.998 -0.476 RESID 31 (N): N 119.039 119.039 118.231 0.808 RESID 31 (N): HA 4.468 4.468 4.321 0.147 RESID 31 (N): C 178.119 178.119 177.815 0.304 RESID 31 (N): CA 55.778 55.778 57.119 -1.341 RESID 31 (N): CB 36.964 36.964 37.742 -0.778 RESID 31 (N): H 8.703 8.703 8.364 0.339 RESID 32 (G): N 111.440 111.440 106.403 5.037 RESID 32 (G): C 175.147 175.147 175.840 -0.693 RESID 32 (G): CA 47.058 47.058 46.669 0.389 RESID 32 (G): H 7.744 7.744 7.831 -0.087 RESID 33 (V): N 122.106 122.106 123.102 -0.996 RESID 33 (V): HA 3.470 3.470 3.619 -0.149 RESID 33 (V): C 177.344 177.344 177.284 0.060 RESID 33 (V): CA 66.135 66.135 66.001 0.134 RESID 33 (V): CB 31.530 31.530 31.369 0.161 RESID 33 (V): H 8.139 8.139 7.666 0.473 RESID 34 (R): N 119.957 119.957 120.418 -0.461 RESID 34 (R): HA 3.869 3.869 3.896 -0.027 RESID 34 (R): C 178.641 178.641 178.932 -0.291 RESID 34 (R): CA 59.563 59.563 59.810 -0.247 RESID 34 (R): CB 29.978 29.978 29.855 0.123 RESID 34 (R): H 8.452 8.452 8.701 -0.249 RESID 35 (G): N 106.891 106.891 105.991 0.900 RESID 35 (G): C 176.413 176.413 175.918 0.495 RESID 35 (G): CA 46.653 46.653 46.459 0.194 RESID 35 (G): H 8.062 8.062 7.805 0.257 RESID 36 (L): N 123.784 123.784 123.438 0.346 RESID 36 (L): HA 4.077 4.077 3.917 0.160 RESID 36 (L): C 177.848 177.848 178.300 -0.452 RESID 36 (L): CA 57.160 57.160 57.665 -0.505 RESID 36 (L): CB 41.162 41.162 41.909 -0.747 RESID 36 (L): H 8.119 8.119 7.250 0.869 RESID 37 (N): N 116.442 116.442 116.235 0.207 RESID 37 (N): HA 4.507 4.507 4.222 0.285 RESID 37 (N): C 176.799 176.799 177.294 -0.495 RESID 37 (N): CA 55.501 55.501 56.313 -0.812 RESID 37 (N): CB 38.980 38.980 38.353 0.627 RESID 37 (N): H 7.847 7.847 8.137 -0.290 RESID 38 (N): N 115.049 115.049 116.985 -1.936 RESID 38 (N): HA 4.421 4.421 4.646 -0.225 RESID 38 (N): C 175.620 175.620 177.556 -1.936 RESID 38 (N): CA 54.393 54.393 55.325 -0.932 RESID 38 (N): CB 38.079 38.079 39.040 -0.961 RESID 38 (N): H 7.982 7.982 7.455 0.527 RESID 39 (A): N 119.826 119.826 122.426 -2.600 RESID 39 (A): HA 4.269 4.269 4.285 -0.016 RESID 39 (A): C 176.587 176.587 178.583 -1.996 RESID 39 (A): CA 52.527 52.527 54.225 -1.698 RESID 39 (A): CB 18.507 18.507 18.639 -0.132 RESID 39 (A): H 7.624 7.624 7.973 -0.349 RESID 40 (A): N 120.950 120.950 119.925 1.025 RESID 40 (A): HA 4.642 4.642 4.441 0.201 RESID 40 (A): C 174.615 174.615 177.861 -3.246 RESID 40 (A): CA 50.169 50.169 51.115 -0.946 RESID 40 (A): CB 17.604 17.604 18.374 -0.770 RESID 40 (A): H 7.290 7.290 8.238 -0.948 RESID 41 (R): N 122.802 122.802 117.599 5.203 RESID 41 (R): HA 4.478 4.478 4.009 0.469 RESID 41 (R): C 176.177 176.177 176.149 0.028 RESID 41 (R): CA 56.365 56.365 58.194 -1.829 RESID 41 (R): CB 31.618 31.618 29.350 2.268 RESID 41 (R): H 9.046 9.046 7.502 1.544 RESID 42 (T): N 108.733 108.733 111.374 -2.641 RESID 42 (T): HA 4.740 4.740 4.446 0.294 RESID 42 (T): C 174.689 174.689 175.329 -0.640 RESID 42 (T): CA 58.871 58.871 61.336 -2.465 RESID 42 (T): CB 72.072 72.072 70.922 1.150 RESID 42 (T): H 7.739 7.739 7.770 -0.031 RESID 43 (T): N 119.812 119.812 120.922 -1.110 RESID 43 (T): HA 3.847 3.847 4.264 -0.417 RESID 43 (T): C 175.620 175.620 176.624 -1.004 RESID 43 (T): CA 67.260 67.260 67.061 0.199 RESID 43 (T): CB 68.592 68.592 68.812 -0.220 RESID 43 (T): H 8.836 8.836 8.620 0.216 RESID 44 (I): N 118.906 118.906 121.489 -2.583 RESID 44 (I): HA 3.757 3.757 3.746 0.011 RESID 44 (I): C 178.108 178.108 177.600 0.508 RESID 44 (I): CA 63.926 63.926 63.516 0.410 RESID 44 (I): CB 37.142 37.142 37.437 -0.295 RESID 44 (I): H 8.101 8.101 7.961 0.140 RESID 45 (D): N 122.298 122.298 119.392 2.906 RESID 45 (D): HA 4.425 4.425 4.435 -0.010 RESID 45 (D): C 177.785 177.785 179.030 -1.245 RESID 45 (D): CA 57.295 57.295 57.646 -0.351 RESID 45 (D): CB 40.548 40.548 40.192 0.356 RESID 45 (D): H 7.680 7.680 8.377 -0.697 RESID 46 (R): N 120.337 120.337 118.954 1.383 RESID 46 (R): HA 3.876 3.876 4.292 -0.416 RESID 46 (R): C 177.807 177.807 178.605 -0.798 RESID 46 (R): CA 60.277 60.277 58.503 1.774 RESID 46 (R): CB 30.939 30.939 30.353 0.586 RESID 46 (R): H 8.515 8.515 7.713 0.802 RESID 47 (R): N 119.948 119.948 119.041 0.907 RESID 47 (R): HA 3.665 3.665 4.303 -0.638 RESID 47 (R): C 178.290 178.290 178.524 -0.234 RESID 47 (R): CA 60.686 60.686 59.181 1.505 RESID 47 (R): CB 29.376 29.376 29.729 -0.353 RESID 47 (R): H 8.514 8.514 7.965 0.549 RESID 48 (T): N 117.694 117.694 116.918 0.776 RESID 48 (T): HA 3.942 3.942 4.041 -0.099 RESID 48 (T): C 175.681 175.681 176.187 -0.506 RESID 48 (T): CA 66.372 66.372 67.025 -0.652 RESID 48 (T): CB 68.274 68.274 68.575 -0.301 RESID 48 (T): H 8.269 8.269 8.486 -0.217 RESID 49 (A): N 124.040 124.040 122.553 1.487 RESID 49 (A): HA 3.654 3.654 4.206 -0.552 RESID 49 (A): C 177.390 177.390 178.867 -1.477 RESID 49 (A): CA 55.805 55.805 55.094 0.711 RESID 49 (A): CB 16.984 16.984 18.025 -1.041 RESID 49 (A): H 8.550 8.550 7.717 0.833 RESID 50 (C): N 116.329 116.329 118.895 -2.566 RESID 50 (C): HA 3.545 3.545 4.129 -0.584 RESID 50 (C): C 175.828 175.828 176.792 -0.964 RESID 50 (C): CA 60.131 60.131 62.507 -2.376 RESID 50 (C): CB 34.259 34.259 26.099 8.160 RESID 50 (C): H 7.989 7.989 7.908 0.081 RESID 51 (N): N 120.444 120.444 119.283 1.161 RESID 51 (N): HA 4.378 4.378 4.430 -0.052 RESID 51 (N): C 178.199 178.199 177.639 0.560 RESID 51 (N): CA 56.565 56.565 56.788 -0.223 RESID 51 (N): CB 38.593 38.593 37.575 1.018 RESID 51 (N): H 8.323 8.323 8.359 -0.036 RESID 52 (C): N 119.488 119.488 120.272 -0.784 RESID 52 (C): HA 4.373 4.373 4.008 0.365 RESID 52 (C): C 177.254 177.254 177.119 0.135 RESID 52 (C): CA 57.075 57.075 63.367 -6.292 RESID 52 (C): CB 36.261 36.261 26.201 10.060 RESID 52 (C): H 8.782 8.782 7.600 1.182 RESID 53 (L): N 122.617 122.617 119.638 2.979 RESID 53 (L): HA 3.901 3.901 3.813 0.088 RESID 53 (L): C 177.359 177.359 178.817 -1.458 RESID 53 (L): CA 57.761 57.761 58.033 -0.272 RESID 53 (L): CB 41.156 41.156 41.751 -0.595 RESID 53 (L): H 8.549 8.549 7.753 0.796 RESID 54 (K): N 122.313 122.313 119.385 2.928 RESID 54 (K): HA 4.000 4.000 3.804 0.196 RESID 54 (K): C 178.656 178.656 178.792 -0.136 RESID 54 (K): CA 59.520 59.520 59.427 0.093 RESID 54 (K): CB 33.175 33.175 31.914 1.261 RESID 54 (K): H 8.409 8.409 8.361 0.049 RESID 55 (Q): N 117.604 117.604 116.936 0.668 RESID 55 (Q): HA 4.122 4.122 4.035 0.087 RESID 55 (Q): C 179.074 179.074 178.619 0.455 RESID 55 (Q): CA 58.354 58.354 59.198 -0.844 RESID 55 (Q): CB 27.875 27.875 28.365 -0.490 RESID 55 (Q): H 7.735 7.735 8.527 -0.792 RESID 56 (T): N 118.464 118.464 116.273 2.191 RESID 56 (T): HA 3.884 3.884 3.996 -0.112 RESID 56 (T): C 175.389 175.389 176.159 -0.770 RESID 56 (T): CA 66.829 66.829 65.774 1.055 RESID 56 (T): CB 68.401 68.401 68.635 -0.234 RESID 56 (T): H 8.091 8.091 7.616 0.475 RESID 57 (A): N 121.609 121.609 123.230 -1.621 RESID 57 (A): HA 3.852 3.852 3.981 -0.129 RESID 57 (A): C 178.061 178.061 178.502 -0.441 RESID 57 (A): CA 54.457 54.457 55.047 -0.590 RESID 57 (A): CB 16.448 16.448 18.134 -1.686 RESID 57 (A): H 8.619 8.619 8.336 0.283 RESID 58 (N): N 113.169 113.169 115.268 -2.099 RESID 58 (N): HA 4.446 4.446 4.494 -0.048 RESID 58 (N): C 174.706 174.706 176.622 -1.916 RESID 58 (N): CA 54.894 54.894 55.628 -0.734 RESID 58 (N): CB 39.606 39.606 39.047 0.559 RESID 58 (N): H 7.695 7.695 8.296 -0.601 RESID 59 (A): N 119.952 119.952 121.948 -1.996 RESID 59 (A): HA 4.382 4.382 4.194 0.188 RESID 59 (A): C 176.966 176.966 178.587 -1.621 RESID 59 (A): CA 52.142 52.142 53.447 -1.305 RESID 59 (A): CB 19.235 19.235 19.307 -0.072 RESID 59 (A): H 7.506 7.506 7.624 -0.118 RESID 60 (I): N 120.027 120.027 119.976 0.051 RESID 60 (I): HA 4.067 4.067 3.881 0.186 RESID 60 (I): C 175.009 175.009 176.174 -1.165 RESID 60 (I): CA 60.557 60.557 61.934 -1.377 RESID 60 (I): CB 37.427 37.427 36.949 0.478 RESID 60 (I): H 7.184 7.184 7.756 -0.572 RESID 61 (A): N 130.970 130.970 130.522 0.448 RESID 61 (A): HA 4.151 4.151 4.170 -0.019 RESID 61 (A): C 177.709 177.709 177.268 0.441 RESID 61 (A): CA 53.789 53.789 53.784 0.005 RESID 61 (A): CB 18.322 18.322 18.487 -0.165 RESID 61 (A): H 8.486 8.486 8.718 -0.232 RESID 62 (D): N 114.991 114.991 116.351 -1.360 RESID 62 (D): HA 4.479 4.479 4.778 -0.299 RESID 62 (D): C 174.354 174.354 174.591 -0.237 RESID 62 (D): CA 52.461 52.461 53.457 -0.996 RESID 62 (D): CB 37.900 37.900 40.758 -2.858 RESID 62 (D): H 8.543 8.543 8.135 0.408 RESID 63 (L): N 118.657 118.657 123.167 -4.510 RESID 63 (L): HA 3.766 3.766 4.326 -0.560 RESID 63 (L): C 175.646 175.646 175.189 0.457 RESID 63 (L): CA 55.561 55.561 54.739 0.822 RESID 63 (L): CB 42.180 42.180 42.523 -0.343 RESID 63 (L): H 7.012 7.012 7.524 -0.512 RESID 64 (N): N 125.123 125.123 126.536 -1.413 RESID 64 (N): HA 4.711 4.711 4.726 -0.015 RESID 64 (N): C 175.086 175.086 175.959 -0.873 RESID 64 (N): CA 51.664 51.664 52.048 -0.384 RESID 64 (N): CB 37.101 37.101 38.005 -0.904 RESID 64 (N): H 8.947 8.947 8.210 0.737 RESID 65 (L): N 126.541 126.541 124.994 1.547 RESID 65 (L): HA 3.915 3.915 3.731 0.184 RESID 65 (L): C 179.923 179.923 178.189 1.734 RESID 65 (L): CA 57.744 57.744 58.590 -0.846 RESID 65 (L): CB 40.932 40.932 41.486 -0.554 RESID 65 (L): H 8.515 8.515 8.000 0.515 RESID 66 (N): N 119.258 119.258 117.049 2.209 RESID 66 (N): HA 4.515 4.515 4.394 0.121 RESID 66 (N): C 177.832 177.832 177.533 0.299 RESID 66 (N): CA 55.848 55.848 56.270 -0.422 RESID 66 (N): CB 37.670 37.670 37.983 -0.313 RESID 66 (N): H 8.376 8.376 8.238 0.138 RESID 67 (A): N 125.139 125.139 123.186 1.953 RESID 67 (A): HA 4.144 4.144 4.359 -0.215 RESID 67 (A): C 180.849 180.849 178.835 2.014 RESID 67 (A): CA 53.639 53.639 54.503 -0.864 RESID 67 (A): CB 17.340 17.340 18.442 -1.103 RESID 67 (A): H 7.835 7.835 8.039 -0.204 RESID 68 (A): N 119.901 119.901 119.817 0.084 RESID 68 (A): HA 3.959 3.959 4.138 -0.179 RESID 68 (A): C 178.092 178.092 178.348 -0.256 RESID 68 (A): CA 54.893 54.893 54.056 0.837 RESID 68 (A): CB 17.324 17.324 18.640 -1.317 RESID 68 (A): H 8.187 8.187 8.386 -0.199 RESID 69 (A): N 118.169 118.169 119.889 -1.720 RESID 69 (A): HA 4.233 4.233 4.487 -0.254 RESID 69 (A): C 179.953 179.953 179.184 0.769 RESID 69 (A): CA 54.247 54.247 53.941 0.306 RESID 69 (A): CB 17.943 17.943 19.965 -2.022 RESID 69 (A): H 7.987 7.987 7.897 0.090 RESID 70 (G): N 102.097 102.097 107.555 -5.458 RESID 70 (G): C 173.713 173.713 175.769 -2.056 RESID 70 (G): CA 44.759 44.759 46.416 -1.657 RESID 70 (G): H 7.736 7.736 7.795 -0.059 RESID 71 (L): N 121.365 121.365 123.380 -2.015 RESID 71 (L): HA 4.384 4.384 4.037 0.347 RESID 71 (L): C 173.650 173.650 175.741 -2.091 RESID 71 (L): CA 59.180 59.180 59.796 -0.616 RESID 71 (L): CB 39.573 39.573 39.955 -0.382 RESID 71 (L): H 7.180 7.180 8.429 -1.249 RESID 72 (P): HA 3.870 3.870 4.204 -0.334 RESID 72 (P): CA 67.297 67.297 65.305 1.992 RESID 72 (P): CB 30.585 30.585 30.822 -0.237 RESID 73 (A): N 119.120 119.120 119.630 -0.510 RESID 73 (A): HA 4.108 4.108 4.161 -0.053 RESID 73 (A): C 181.784 181.784 179.146 2.638 RESID 73 (A): CA 54.924 54.924 54.561 0.363 RESID 73 (A): CB 17.718 17.718 18.342 -0.624 RESID 73 (A): H 7.959 7.959 7.649 0.310 RESID 74 (K): N 119.785 119.785 116.740 3.045 RESID 74 (K): HA 4.059 4.059 4.387 -0.328 RESID 74 (K): C 178.488 178.488 177.980 0.508 RESID 74 (K): CA 58.725 58.725 57.547 1.178 RESID 74 (K): CB 32.390 32.390 33.615 -1.225 RESID 74 (K): H 8.259 8.259 7.597 0.662 RESID 75 (C): N 114.446 114.446 115.908 -1.462 RESID 75 (C): HA 4.759 4.759 4.107 0.652 RESID 75 (C): C 174.445 174.445 176.201 -1.756 RESID 75 (C): CA 52.907 52.907 61.634 -8.727 RESID 75 (C): CB 35.891 35.891 26.520 9.371 RESID 75 (C): H 7.807 7.807 8.552 -0.745 RESID 76 (G): N 110.871 110.871 104.690 6.181 RESID 76 (G): C 173.789 173.789 174.896 -1.107 RESID 76 (G): CA 46.203 46.203 45.401 0.802 RESID 76 (G): H 7.987 7.987 7.503 0.484 RESID 77 (V): N 119.259 119.259 122.304 -3.045 RESID 77 (V): HA 4.149 4.149 3.716 0.433 RESID 77 (V): C 173.606 173.606 176.463 -2.857 RESID 77 (V): CA 60.010 60.010 63.328 -3.318 RESID 77 (V): CB 33.888 33.888 31.498 2.390 RESID 77 (V): H 8.168 8.168 7.590 0.578 RESID 78 (N): N 125.739 125.739 116.632 9.107 RESID 78 (N): HA 4.687 4.687 4.550 0.137 RESID 78 (N): C 173.972 173.972 173.899 0.073 RESID 78 (N): CA 51.804 51.804 54.447 -2.643 RESID 78 (N): CB 37.522 37.522 37.429 0.093 RESID 78 (N): H 8.595 8.595 8.337 0.258 RESID 79 (I): N 123.269 123.269 117.463 5.806 RESID 79 (I): HA 4.407 4.407 4.383 0.024 RESID 79 (I): C 175.707 175.707 173.539 2.168 RESID 79 (I): CA 57.263 57.263 57.692 -0.429 RESID 79 (I): CB 38.692 38.692 41.054 -2.362 RESID 79 (I): H 7.490 7.490 7.196 0.294 RESID 80 (P): HA 4.545 4.545 4.522 0.023 RESID 80 (P): C 173.928 173.928 175.830 -1.902 RESID 80 (P): CA 63.769 63.769 62.678 1.091 RESID 80 (P): CB 30.333 30.333 30.473 -0.140 RESID 81 (Y): N 115.596 115.596 124.504 -8.908 RESID 81 (Y): HA 4.756 4.756 4.662 0.094 RESID 81 (Y): C 172.554 172.554 175.779 -3.225 RESID 81 (Y): CA 54.217 54.217 54.491 -0.274 RESID 81 (Y): CB 39.435 39.435 38.071 1.364 RESID 81 (Y): H 6.566 6.566 8.283 -1.717 RESID 82 (K): N 118.572 118.572 122.819 -4.247 RESID 82 (K): HA 4.407 4.407 4.396 0.011 RESID 82 (K): C 176.795 176.795 176.375 0.420 RESID 82 (K): CA 54.523 54.523 56.181 -1.657 RESID 82 (K): CB 33.584 33.584 33.361 0.223 RESID 82 (K): H 8.170 8.170 8.090 0.080 RESID 83 (I): N 128.219 128.219 120.312 7.907 RESID 83 (I): HA 4.059 4.059 3.972 0.087 RESID 83 (I): CA 61.386 61.386 60.489 0.898 RESID 83 (I): CB 35.648 35.648 36.758 -1.111 RESID 83 (I): H 9.374 9.374 8.759 0.615 RESID 84 (S): N 121.442 121.442 113.404 8.038 RESID 84 (S): HA 4.702 4.702 4.268 0.434 RESID 84 (S): C 176.398 176.398 173.046 3.352 RESID 84 (S): CA 54.826 54.826 58.681 -3.855 RESID 84 (S): CB 64.454 64.454 62.954 1.500 RESID 84 (S): H 6.689 6.689 7.912 -1.223 RESID 85 (P): HA 4.563 4.563 4.376 0.187 RESID 85 (P): CA 63.711 63.711 64.391 -0.680 RESID 85 (P): CB 31.930 31.930 32.033 -0.103 RESID 86 (S): N 109.474 109.474 115.701 -6.227 RESID 86 (S): HA 4.638 4.638 4.573 0.065 RESID 86 (S): CA 56.757 56.757 57.254 -0.497 RESID 86 (S): CB 63.491 63.491 64.429 -0.938 RESID 86 (S): H 7.947 7.947 7.622 0.325 RESID 87 (T): HA 3.809 3.809 4.051 -0.242 RESID 87 (T): C 171.688 171.688 173.941 -2.253 RESID 87 (T): CA 63.765 63.765 63.074 0.691 RESID 87 (T): CB 69.896 69.896 69.285 0.611 RESID 88 (D): N 124.634 124.634 123.999 0.635 RESID 88 (D): HA 4.789 4.789 4.740 0.049 RESID 88 (D): CA 51.746 51.746 53.619 -1.873 RESID 88 (D): CB 38.906 38.906 42.952 -4.046 RESID 88 (D): H 8.628 8.628 7.913 0.715 RESID 89 (C): N 125.452 125.452 123.853 1.599 RESID 89 (C): HA 4.425 4.425 4.629 -0.204 RESID 89 (C): C 175.346 175.346 175.292 0.054 RESID 89 (C): CA 54.899 54.899 58.018 -3.119 RESID 89 (C): CB 36.960 36.960 27.209 9.752 RESID 89 (C): H 8.647 8.647 8.870 -0.223 RESID 90 (N): N 116.267 116.267 118.949 -2.682 RESID 90 (N): HA 4.456 4.456 4.419 0.037 RESID 90 (N): C 175.437 175.437 176.585 -1.148 RESID 90 (N): CA 54.691 54.691 56.062 -1.371 RESID 90 (N): CB 37.607 37.607 38.662 -1.055 RESID 90 (N): H 8.348 8.348 8.020 0.328 RESID 91 (R): N 115.341 115.341 118.035 -2.694 RESID 91 (R): HA 4.322 4.322 4.250 0.072 RESID 91 (R): C 175.783 175.783 176.601 -0.818 RESID 91 (R): CA 54.915 54.915 58.131 -3.216 RESID 91 (R): CB 30.145 30.145 30.711 -0.566 RESID 91 (R): H 7.133 7.133 7.989 -0.856 RESID 92 (V): N 121.309 121.309 119.755 1.554 RESID 92 (V): HA 3.949 3.949 4.004 -0.055 RESID 92 (V): C 174.084 174.084 176.021 -1.937 RESID 92 (V): CA 62.875 62.875 62.298 0.577 RESID 92 (V): CB 32.316 32.316 31.088 1.228 RESID 92 (V): H 6.990 6.990 7.139 -0.149 N HA C CA CB H RESID 3 (C): -7.709 0.727 ----- -8.588 4.726 0.226 RESID 4 (G): 2.701 ----- ----- -0.441 ----- 0.062 RESID 5 (Q): 0.032 0.088 -0.130 -0.389 0.112 -0.021 RESID 6 (V): 0.880 0.091 -1.771 -0.851 -0.515 -0.236 RESID 7 (T): -0.968 -0.281 ----- -0.661 -0.390 0.581 RESID 8 (G): -0.115 ----- 0.972 0.245 ----- 0.114 RESID 9 (A): -0.314 -0.317 -1.582 0.620 -1.436 -0.327 RESID 10 (L): -6.566 -0.233 -0.165 -1.565 1.459 -0.645 RESID 11 (A): 0.521 0.051 0.069 0.126 -1.082 -0.379 RESID 12 (P): ----- 0.187 ----- 0.502 0.222 ----- RESID 13 (C): -1.477 0.226 -2.023 -6.525 14.754 1.411 RESID 14 (L): -0.618 -0.071 -1.707 1.170 -0.086 -0.033 RESID 15 (G): -0.858 ----- 1.073 -0.511 ----- -0.107 RESID 16 (Y): 4.839 -0.414 1.516 1.699 -0.850 0.965 RESID 17 (L): 0.213 -0.165 -3.784 -0.876 -0.408 1.112 RESID 18 (R): -1.146 -0.132 -0.908 -0.949 -0.349 -1.246 RESID 19 (T): -1.143 0.168 -1.004 -1.549 0.869 0.037 RESID 20 (A): -2.266 -0.277 -0.054 0.140 -1.398 0.607 RESID 21 (G): -4.410 ----- -0.641 -0.066 ----- -0.023 RESID 22 (S): -1.477 -0.031 ----- -1.031 -0.016 -0.022 RESID 23 (V): -1.914 0.223 ----- -1.019 -0.716 -0.162 RESID 24 (P): ----- -0.241 ----- -0.488 -0.630 ----- RESID 25 (V): 0.502 0.288 -0.196 -2.968 0.632 -0.114 RESID 26 (P): ----- -0.035 ----- -0.035 -0.188 ----- RESID 27 (L): 1.029 -0.022 0.302 -0.503 -0.048 0.207 RESID 28 (T): -4.918 0.047 1.091 -1.682 0.259 -0.119 RESID 29 (C): -3.042 0.284 -2.079 -3.200 11.550 -1.093 RESID 30 (C): -3.931 0.694 -0.002 -9.763 6.118 -0.476 RESID 31 (N): 0.808 0.147 0.304 -1.341 -0.778 0.339 RESID 32 (G): 5.037 ----- -0.693 0.389 ----- -0.087 RESID 33 (V): -0.996 -0.149 0.060 0.134 0.161 0.473 RESID 34 (R): -0.461 -0.027 -0.291 -0.247 0.123 -0.249 RESID 35 (G): 0.900 ----- 0.495 0.194 ----- 0.257 RESID 36 (L): 0.346 0.160 -0.452 -0.505 -0.747 0.869 RESID 37 (N): 0.207 0.285 -0.495 -0.812 0.627 -0.290 RESID 38 (N): -1.936 -0.225 -1.936 -0.932 -0.961 0.527 RESID 39 (A): -2.600 -0.016 -1.996 -1.698 -0.132 -0.349 RESID 40 (A): 1.025 0.201 -3.246 -0.946 -0.770 -0.948 RESID 41 (R): 5.203 0.469 0.028 -1.829 2.268 1.544 RESID 42 (T): -2.641 0.294 -0.640 -2.465 1.150 -0.031 RESID 43 (T): -1.110 -0.417 -1.004 0.199 -0.220 0.216 RESID 44 (I): -2.583 0.011 0.508 0.410 -0.295 0.140 RESID 45 (D): 2.906 -0.010 -1.245 -0.351 0.356 -0.697 RESID 46 (R): 1.383 -0.416 -0.798 1.774 0.586 0.802 RESID 47 (R): 0.907 -0.638 -0.234 1.505 -0.353 0.549 RESID 48 (T): 0.776 -0.099 -0.506 -0.652 -0.301 -0.217 RESID 49 (A): 1.487 -0.552 -1.477 0.711 -1.041 0.833 RESID 50 (C): -2.566 -0.584 -0.964 -2.376 8.160 0.081 RESID 51 (N): 1.161 -0.052 0.560 -0.223 1.018 -0.036 RESID 52 (C): -0.784 0.365 0.135 -6.292 10.060 1.182 RESID 53 (L): 2.979 0.088 -1.458 -0.272 -0.595 0.796 RESID 54 (K): 2.928 0.196 -0.136 0.093 1.261 0.049 RESID 55 (Q): 0.668 0.087 0.455 -0.844 -0.490 -0.792 RESID 56 (T): 2.191 -0.112 -0.770 1.055 -0.234 0.475 RESID 57 (A): -1.621 -0.129 -0.441 -0.590 -1.686 0.283 RESID 58 (N): -2.099 -0.048 -1.916 -0.734 0.559 -0.601 RESID 59 (A): -1.996 0.188 -1.621 -1.305 -0.072 -0.118 RESID 60 (I): 0.051 0.186 -1.165 -1.377 0.478 -0.572 RESID 61 (A): 0.448 -0.019 0.441 0.005 -0.165 -0.232 RESID 62 (D): -1.360 -0.299 -0.237 -0.996 -2.858 0.408 RESID 63 (L): -4.510 -0.560 0.457 0.822 -0.343 -0.512 RESID 64 (N): -1.413 -0.015 -0.873 -0.384 -0.904 0.737 RESID 65 (L): 1.547 0.184 1.734 -0.846 -0.554 0.515 RESID 66 (N): 2.209 0.121 0.299 -0.422 -0.313 0.138 RESID 67 (A): 1.953 -0.215 2.014 -0.864 -1.103 -0.204 RESID 68 (A): 0.084 -0.179 -0.256 0.837 -1.317 -0.199 RESID 69 (A): -1.720 -0.254 0.769 0.306 -2.022 0.090 RESID 70 (G): -5.458 ----- -2.056 -1.657 ----- -0.059 RESID 71 (L): -2.015 0.347 -2.091 -0.616 -0.382 -1.249 RESID 72 (P): ----- -0.334 ----- 1.992 -0.237 ----- RESID 73 (A): -0.510 -0.053 2.638 0.363 -0.624 0.310 RESID 74 (K): 3.045 -0.328 0.508 1.178 -1.225 0.662 RESID 75 (C): -1.462 0.652 -1.756 -8.727 9.371 -0.745 RESID 76 (G): 6.181 ----- -1.107 0.802 ----- 0.484 RESID 77 (V): -3.045 0.433 -2.857 -3.318 2.390 0.578 RESID 78 (N): 9.107 0.137 0.073 -2.643 0.093 0.258 RESID 79 (I): 5.806 0.024 2.168 -0.429 -2.362 0.294 RESID 80 (P): ----- 0.023 -1.902 1.091 -0.140 ----- RESID 81 (Y): -8.908 0.094 -3.225 -0.274 1.364 -1.717 RESID 82 (K): -4.247 0.011 0.420 -1.657 0.223 0.080 RESID 83 (I): 7.907 0.087 ----- 0.898 -1.111 0.615 RESID 84 (S): 8.038 0.434 3.352 -3.855 1.500 -1.223 RESID 85 (P): ----- 0.187 ----- -0.680 -0.103 ----- RESID 86 (S): -6.227 0.065 ----- -0.497 -0.938 0.325 RESID 87 (T): ----- -0.242 -2.253 0.691 0.611 ----- RESID 88 (D): 0.635 0.049 ----- -1.873 -4.046 0.715 RESID 89 (C): 1.599 -0.204 0.054 -3.119 9.752 -0.223 RESID 90 (N): -2.682 0.037 -1.148 -1.371 -1.055 0.328 RESID 91 (R): -2.694 0.072 -0.818 -3.216 -0.566 -0.856 RESID 92 (V): 1.554 -0.055 -1.937 0.577 1.228 -0.149 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 84 Average Difference: 0.237 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 99 Average Difference: -0.029 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.415 ppm Count: 78 Average Difference: 0.517 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 2.309 ppm Count: 91 Average Difference: 0.976 +/- 2.104 ppm DATA CS_STAT_INFO CB RMS: 3.198 ppm Count: 83 Average Difference: -0.680 +/- 3.144 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 84 Average Difference: -0.047 +/- 0.607 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 113.140 0.840 RESID 2 (T): HA 4.807 4.807 4.752 0.055 RESID 2 (T): C 175.361 175.361 175.302 0.059 RESID 2 (T): CA 58.659 58.659 60.201 -1.542 RESID 2 (T): CB 71.525 71.525 71.563 -0.038 RESID 2 (T): H 8.298 8.298 7.867 0.431 RESID 3 (C): N 116.929 116.929 120.673 -3.744 RESID 3 (C): HA 4.720 4.720 4.151 0.569 RESID 3 (C): CA 54.110 54.110 62.376 -8.266 RESID 3 (C): CB 31.416 31.416 26.515 4.901 RESID 3 (C): H 9.330 9.330 8.677 0.653 RESID 4 (G): N 110.525 110.525 106.576 3.949 RESID 4 (G): CA 46.883 46.883 46.693 0.190 RESID 4 (G): H 8.739 8.739 7.810 0.929 RESID 5 (Q): N 121.402 121.402 121.439 -0.037 RESID 5 (Q): HA 4.122 4.122 4.197 -0.075 RESID 5 (Q): C 178.604 178.604 178.661 -0.057 RESID 5 (Q): CA 58.066 58.066 57.936 0.130 RESID 5 (Q): CB 28.797 28.797 28.306 0.491 RESID 5 (Q): H 7.651 7.651 7.987 -0.336 RESID 6 (V): N 120.864 120.864 119.542 1.322 RESID 6 (V): HA 3.622 3.622 3.568 0.054 RESID 6 (V): C 176.268 176.268 177.938 -1.670 RESID 6 (V): CA 65.939 65.939 66.600 -0.661 RESID 6 (V): CB 31.034 31.034 31.419 -0.385 RESID 6 (V): H 7.566 7.566 8.579 -1.013 RESID 7 (T): N 113.871 113.871 114.309 -0.438 RESID 7 (T): HA 3.697 3.697 3.999 -0.302 RESID 7 (T): CA 65.959 65.959 66.628 -0.669 RESID 7 (T): CB 68.108 68.108 68.052 0.056 RESID 7 (T): H 8.835 8.835 7.660 1.175 RESID 8 (G): N 108.517 108.517 108.643 -0.126 RESID 8 (G): C 175.828 175.828 175.049 0.779 RESID 8 (G): CA 46.675 46.675 46.130 0.545 RESID 8 (G): H 7.900 7.900 7.549 0.351 RESID 9 (A): N 123.446 123.446 123.888 -0.442 RESID 9 (A): HA 4.160 4.160 4.365 -0.205 RESID 9 (A): C 177.583 177.583 179.491 -1.908 RESID 9 (A): CA 54.053 54.053 53.802 0.251 RESID 9 (A): CB 17.914 17.914 19.185 -1.271 RESID 9 (A): H 7.483 7.483 7.852 -0.369 RESID 10 (L): N 112.012 112.012 118.106 -6.094 RESID 10 (L): HA 4.156 4.156 4.357 -0.201 RESID 10 (L): C 177.573 177.573 178.994 -1.421 RESID 10 (L): CA 53.384 53.384 55.596 -2.212 RESID 10 (L): CB 42.102 42.102 40.995 1.107 RESID 10 (L): H 7.279 7.279 7.857 -0.578 RESID 11 (A): N 124.705 124.705 124.475 0.230 RESID 11 (A): HA 4.251 4.251 4.152 0.099 RESID 11 (A): C 176.754 176.754 176.587 0.167 RESID 11 (A): CA 56.645 56.645 56.658 -0.013 RESID 11 (A): CB 15.503 15.503 16.341 -0.838 RESID 11 (A): H 7.517 7.517 7.962 -0.445 RESID 12 (P): HA 4.663 4.663 4.475 0.188 RESID 12 (P): CA 64.423 64.423 63.985 0.438 RESID 12 (P): CB 31.214 31.214 30.991 0.223 RESID 13 (C): N 114.976 114.976 115.388 -0.412 RESID 13 (C): HA 4.618 4.618 4.649 -0.031 RESID 13 (C): C 174.583 174.583 176.301 -1.718 RESID 13 (C): CA 53.992 53.992 58.900 -4.908 RESID 13 (C): CB 42.898 42.898 28.399 14.499 RESID 13 (C): H 8.801 8.801 7.906 0.895 RESID 14 (L): N 121.119 121.119 122.670 -1.551 RESID 14 (L): HA 3.817 3.817 3.884 -0.067 RESID 14 (L): C 177.057 177.057 178.870 -1.813 RESID 14 (L): CA 59.303 59.303 59.035 0.268 RESID 14 (L): CB 40.871 40.871 40.975 -0.104 RESID 14 (L): H 7.665 7.665 8.010 -0.345 RESID 15 (G): N 105.845 105.845 106.760 -0.915 RESID 15 (G): C 176.947 176.947 175.586 1.361 RESID 15 (G): CA 46.859 46.859 47.501 -0.642 RESID 15 (G): H 8.322 8.322 8.496 -0.174 RESID 16 (Y): N 125.900 125.900 122.953 2.947 RESID 16 (Y): HA 4.004 4.004 4.338 -0.334 RESID 16 (Y): C 177.192 177.192 177.685 -0.493 RESID 16 (Y): CA 61.361 61.361 59.608 1.753 RESID 16 (Y): CB 37.906 37.906 38.743 -0.837 RESID 16 (Y): H 8.650 8.650 7.382 1.268 RESID 17 (L): N 117.280 117.280 119.100 -1.820 RESID 17 (L): HA 3.792 3.792 3.938 -0.146 RESID 17 (L): C 175.010 175.010 179.098 -4.088 RESID 17 (L): CA 56.221 56.221 57.674 -1.453 RESID 17 (L): CB 41.476 41.476 41.477 -0.001 RESID 17 (L): H 8.419 8.419 8.167 0.252 RESID 18 (R): N 115.416 115.416 114.877 0.539 RESID 18 (R): HA 4.579 4.579 4.828 -0.249 RESID 18 (R): C 175.874 175.874 176.017 -0.143 RESID 18 (R): CA 55.322 55.322 55.313 0.009 RESID 18 (R): CB 30.375 30.375 30.083 0.292 RESID 18 (R): H 7.212 7.212 8.112 -0.900 RESID 19 (T): N 117.095 117.095 118.394 -1.299 RESID 19 (T): HA 4.296 4.296 4.282 0.014 RESID 19 (T): C 173.038 173.038 174.027 -0.989 RESID 19 (T): CA 62.270 62.270 62.170 0.100 RESID 19 (T): CB 69.436 69.436 68.802 0.634 RESID 19 (T): H 7.462 7.462 7.357 0.105 RESID 20 (A): N 128.239 128.239 130.006 -1.767 RESID 20 (A): HA 4.151 4.151 4.191 -0.040 RESID 20 (A): C 177.148 177.148 177.839 -0.691 RESID 20 (A): CA 52.378 52.378 52.676 -0.298 RESID 20 (A): CB 18.697 18.697 19.304 -0.607 RESID 20 (A): H 8.607 8.607 8.235 0.372 RESID 21 (G): N 106.473 106.473 110.807 -4.334 RESID 21 (G): C 173.046 173.046 173.358 -0.312 RESID 21 (G): CA 44.516 44.516 44.568 -0.052 RESID 21 (G): H 8.207 8.207 8.323 -0.116 RESID 22 (S): N 115.592 115.592 117.047 -1.455 RESID 22 (S): HA 4.684 4.684 4.656 0.028 RESID 22 (S): CA 56.763 56.763 57.429 -0.666 RESID 22 (S): CB 62.875 62.875 63.037 -0.162 RESID 22 (S): H 8.177 8.177 8.230 -0.053 RESID 23 (V): N 120.568 120.568 122.471 -1.903 RESID 23 (V): HA 4.817 4.817 4.685 0.132 RESID 23 (V): CA 58.256 58.256 58.677 -0.421 RESID 23 (V): CB 32.614 32.614 33.003 -0.389 RESID 23 (V): H 8.110 8.110 8.316 -0.206 RESID 24 (P): HA 4.400 4.400 4.568 -0.168 RESID 24 (P): CA 62.104 62.104 62.707 -0.603 RESID 24 (P): CB 31.625 31.625 32.454 -0.829 RESID 25 (V): N 122.444 122.444 122.307 0.137 RESID 25 (V): HA 3.666 3.666 3.739 -0.073 RESID 25 (V): C 174.735 174.735 174.879 -0.144 RESID 25 (V): CA 58.474 58.474 61.355 -2.881 RESID 25 (V): CB 32.625 32.625 31.755 0.870 RESID 25 (V): H 8.187 8.187 8.374 -0.187 RESID 26 (P): HA 4.437 4.437 4.418 0.019 RESID 26 (P): CA 62.431 62.431 62.228 0.203 RESID 26 (P): CB 32.069 32.069 32.524 -0.455 RESID 27 (L): N 128.747 128.747 125.767 2.980 RESID 27 (L): HA 3.982 3.982 4.020 -0.038 RESID 27 (L): C 178.619 178.619 178.763 -0.144 RESID 27 (L): CA 58.471 58.471 58.554 -0.083 RESID 27 (L): CB 41.085 41.085 40.968 0.117 RESID 27 (L): H 8.871 8.871 8.600 0.271 RESID 28 (T): N 107.667 107.667 113.098 -5.431 RESID 28 (T): HA 3.962 3.962 3.883 0.079 RESID 28 (T): C 177.771 177.771 176.560 1.211 RESID 28 (T): CA 64.160 64.160 65.650 -1.490 RESID 28 (T): CB 67.597 67.597 68.015 -0.418 RESID 28 (T): H 8.219 8.219 8.144 0.075 RESID 29 (C): N 118.564 118.564 121.822 -3.258 RESID 29 (C): HA 4.471 4.471 4.234 0.237 RESID 29 (C): C 175.191 175.191 177.116 -1.925 RESID 29 (C): CA 58.136 58.136 61.130 -2.994 RESID 29 (C): CB 37.170 37.170 25.324 11.846 RESID 29 (C): H 7.177 7.177 8.204 -1.027 RESID 30 (C): N 117.371 117.371 120.174 -2.803 RESID 30 (C): HA 4.656 4.656 4.013 0.643 RESID 30 (C): C 177.101 177.101 177.444 -0.343 RESID 30 (C): CA 54.440 54.440 63.749 -9.309 RESID 30 (C): CB 31.989 31.989 25.768 6.221 RESID 30 (C): H 7.522 7.522 7.991 -0.469 RESID 31 (N): N 119.039 119.039 118.398 0.641 RESID 31 (N): HA 4.468 4.468 4.411 0.057 RESID 31 (N): C 178.119 178.119 177.914 0.205 RESID 31 (N): CA 55.778 55.778 56.251 -0.473 RESID 31 (N): CB 36.964 36.964 37.641 -0.677 RESID 31 (N): H 8.703 8.703 8.376 0.327 RESID 32 (G): N 111.440 111.440 108.498 2.942 RESID 32 (G): C 175.147 175.147 176.248 -1.101 RESID 32 (G): CA 47.058 47.058 46.795 0.263 RESID 32 (G): H 7.744 7.744 7.485 0.259 RESID 33 (V): N 122.106 122.106 122.764 -0.658 RESID 33 (V): HA 3.470 3.470 3.642 -0.172 RESID 33 (V): C 177.344 177.344 177.802 -0.458 RESID 33 (V): CA 66.135 66.135 65.128 1.007 RESID 33 (V): CB 31.530 31.530 30.901 0.629 RESID 33 (V): H 8.139 8.139 8.222 -0.083 RESID 34 (R): N 119.957 119.957 120.154 -0.197 RESID 34 (R): HA 3.869 3.869 3.916 -0.047 RESID 34 (R): C 178.641 178.641 178.661 -0.020 RESID 34 (R): CA 59.563 59.563 59.957 -0.394 RESID 34 (R): CB 29.978 29.978 29.966 0.012 RESID 34 (R): H 8.452 8.452 8.630 -0.178 RESID 35 (G): N 106.891 106.891 106.533 0.358 RESID 35 (G): C 176.413 176.413 176.315 0.098 RESID 35 (G): CA 46.653 46.653 46.679 -0.026 RESID 35 (G): H 8.062 8.062 7.761 0.301 RESID 36 (L): N 123.784 123.784 123.270 0.514 RESID 36 (L): HA 4.077 4.077 3.883 0.194 RESID 36 (L): C 177.848 177.848 178.300 -0.452 RESID 36 (L): CA 57.160 57.160 57.855 -0.695 RESID 36 (L): CB 41.162 41.162 41.786 -0.624 RESID 36 (L): H 8.119 8.119 7.847 0.272 RESID 37 (N): N 116.442 116.442 116.938 -0.496 RESID 37 (N): HA 4.507 4.507 4.360 0.147 RESID 37 (N): C 176.799 176.799 177.005 -0.206 RESID 37 (N): CA 55.501 55.501 56.144 -0.643 RESID 37 (N): CB 38.980 38.980 38.504 0.476 RESID 37 (N): H 7.847 7.847 8.102 -0.255 RESID 38 (N): N 115.049 115.049 116.724 -1.675 RESID 38 (N): HA 4.421 4.421 4.692 -0.271 RESID 38 (N): C 175.620 175.620 175.861 -0.241 RESID 38 (N): CA 54.393 54.393 54.462 -0.069 RESID 38 (N): CB 38.079 38.079 39.053 -0.975 RESID 38 (N): H 7.982 7.982 7.543 0.439 RESID 39 (A): N 119.826 119.826 121.409 -1.583 RESID 39 (A): HA 4.269 4.269 4.258 0.011 RESID 39 (A): C 176.587 176.587 178.061 -1.474 RESID 39 (A): CA 52.527 52.527 53.394 -0.867 RESID 39 (A): CB 18.507 18.507 19.311 -0.805 RESID 39 (A): H 7.624 7.624 7.878 -0.254 RESID 40 (A): N 120.950 120.950 120.317 0.633 RESID 40 (A): HA 4.642 4.642 4.175 0.467 RESID 40 (A): C 174.615 174.615 177.047 -2.432 RESID 40 (A): CA 50.169 50.169 52.403 -2.234 RESID 40 (A): CB 17.604 17.604 17.944 -0.340 RESID 40 (A): H 7.290 7.290 7.873 -0.583 RESID 41 (R): N 122.802 122.802 122.752 0.050 RESID 41 (R): HA 4.478 4.478 4.378 0.100 RESID 41 (R): C 176.177 176.177 175.934 0.243 RESID 41 (R): CA 56.365 56.365 56.079 0.286 RESID 41 (R): CB 31.618 31.618 31.090 0.528 RESID 41 (R): H 9.046 9.046 8.101 0.945 RESID 42 (T): N 108.733 108.733 110.801 -2.068 RESID 42 (T): HA 4.740 4.740 4.583 0.157 RESID 42 (T): C 174.689 174.689 175.248 -0.559 RESID 42 (T): CA 58.871 58.871 59.800 -0.929 RESID 42 (T): CB 72.072 72.072 71.626 0.446 RESID 42 (T): H 7.739 7.739 7.438 0.301 RESID 43 (T): N 119.812 119.812 120.268 -0.456 RESID 43 (T): HA 3.847 3.847 4.005 -0.158 RESID 43 (T): C 175.620 175.620 176.368 -0.748 RESID 43 (T): CA 67.260 67.260 66.691 0.569 RESID 43 (T): CB 68.592 68.592 68.619 -0.027 RESID 43 (T): H 8.836 8.836 8.778 0.058 RESID 44 (I): N 118.906 118.906 121.103 -2.197 RESID 44 (I): HA 3.757 3.757 3.578 0.179 RESID 44 (I): C 178.108 178.108 177.316 0.792 RESID 44 (I): CA 63.926 63.926 65.159 -1.233 RESID 44 (I): CB 37.142 37.142 37.456 -0.314 RESID 44 (I): H 8.101 8.101 8.040 0.061 RESID 45 (D): N 122.298 122.298 117.493 4.805 RESID 45 (D): HA 4.425 4.425 4.522 -0.097 RESID 45 (D): C 177.785 177.785 178.493 -0.708 RESID 45 (D): CA 57.295 57.295 56.987 0.308 RESID 45 (D): CB 40.548 40.548 40.666 -0.118 RESID 45 (D): H 7.680 7.680 8.121 -0.441 RESID 46 (R): N 120.337 120.337 120.062 0.275 RESID 46 (R): HA 3.876 3.876 4.173 -0.297 RESID 46 (R): C 177.807 177.807 178.134 -0.327 RESID 46 (R): CA 60.277 60.277 58.471 1.806 RESID 46 (R): CB 30.939 30.939 29.886 1.053 RESID 46 (R): H 8.515 8.515 7.420 1.095 RESID 47 (R): N 119.948 119.948 118.943 1.005 RESID 47 (R): HA 3.665 3.665 4.368 -0.703 RESID 47 (R): C 178.290 178.290 178.430 -0.140 RESID 47 (R): CA 60.686 60.686 58.701 1.985 RESID 47 (R): CB 29.376 29.376 29.633 -0.257 RESID 47 (R): H 8.514 8.514 8.085 0.429 RESID 48 (T): N 117.694 117.694 116.123 1.571 RESID 48 (T): HA 3.942 3.942 4.026 -0.084 RESID 48 (T): C 175.681 175.681 176.095 -0.414 RESID 48 (T): CA 66.372 66.372 67.216 -0.844 RESID 48 (T): CB 68.274 68.274 68.727 -0.453 RESID 48 (T): H 8.269 8.269 8.074 0.195 RESID 49 (A): N 124.040 124.040 123.516 0.524 RESID 49 (A): HA 3.654 3.654 4.067 -0.413 RESID 49 (A): C 177.390 177.390 178.494 -1.104 RESID 49 (A): CA 55.805 55.805 55.341 0.464 RESID 49 (A): CB 16.984 16.984 18.088 -1.104 RESID 49 (A): H 8.550 8.550 7.666 0.884 RESID 50 (C): N 116.329 116.329 117.854 -1.525 RESID 50 (C): HA 3.545 3.545 4.131 -0.586 RESID 50 (C): C 175.828 175.828 177.162 -1.334 RESID 50 (C): CA 60.131 60.131 62.364 -2.233 RESID 50 (C): CB 34.259 34.259 25.583 8.676 RESID 50 (C): H 7.989 7.989 7.882 0.107 RESID 51 (N): N 120.444 120.444 119.040 1.404 RESID 51 (N): HA 4.378 4.378 4.483 -0.105 RESID 51 (N): C 178.199 178.199 177.036 1.163 RESID 51 (N): CA 56.565 56.565 56.126 0.439 RESID 51 (N): CB 38.593 38.593 37.448 1.145 RESID 51 (N): H 8.323 8.323 8.469 -0.146 RESID 52 (C): N 119.488 119.488 120.099 -0.611 RESID 52 (C): HA 4.373 4.373 4.125 0.248 RESID 52 (C): C 177.254 177.254 177.145 0.109 RESID 52 (C): CA 57.075 57.075 62.262 -5.187 RESID 52 (C): CB 36.261 36.261 25.872 10.389 RESID 52 (C): H 8.782 8.782 7.583 1.199 RESID 53 (L): N 122.617 122.617 119.597 3.020 RESID 53 (L): HA 3.901 3.901 4.104 -0.203 RESID 53 (L): C 177.359 177.359 178.615 -1.256 RESID 53 (L): CA 57.761 57.761 57.577 0.184 RESID 53 (L): CB 41.156 41.156 41.945 -0.789 RESID 53 (L): H 8.549 8.549 7.819 0.730 RESID 54 (K): N 122.313 122.313 120.279 2.034 RESID 54 (K): HA 4.000 4.000 3.882 0.118 RESID 54 (K): C 178.656 178.656 178.858 -0.202 RESID 54 (K): CA 59.520 59.520 59.369 0.151 RESID 54 (K): CB 33.175 33.175 31.845 1.331 RESID 54 (K): H 8.409 8.409 8.187 0.222 RESID 55 (Q): N 117.604 117.604 118.299 -0.695 RESID 55 (Q): HA 4.122 4.122 4.194 -0.072 RESID 55 (Q): C 179.074 179.074 178.282 0.792 RESID 55 (Q): CA 58.354 58.354 58.886 -0.532 RESID 55 (Q): CB 27.875 27.875 28.528 -0.653 RESID 55 (Q): H 7.735 7.735 8.015 -0.280 RESID 56 (T): N 118.464 118.464 116.725 1.739 RESID 56 (T): HA 3.884 3.884 3.980 -0.096 RESID 56 (T): C 175.389 175.389 176.344 -0.955 RESID 56 (T): CA 66.829 66.829 65.807 1.022 RESID 56 (T): CB 68.401 68.401 68.465 -0.064 RESID 56 (T): H 8.091 8.091 7.520 0.571 RESID 57 (A): N 121.609 121.609 123.589 -1.980 RESID 57 (A): HA 3.852 3.852 4.055 -0.203 RESID 57 (A): C 178.061 178.061 179.393 -1.332 RESID 57 (A): CA 54.457 54.457 55.066 -0.609 RESID 57 (A): CB 16.448 16.448 18.261 -1.813 RESID 57 (A): H 8.619 8.619 8.392 0.227 RESID 58 (N): N 113.169 113.169 115.621 -2.452 RESID 58 (N): HA 4.446 4.446 4.466 -0.020 RESID 58 (N): C 174.706 174.706 176.338 -1.632 RESID 58 (N): CA 54.894 54.894 55.794 -0.900 RESID 58 (N): CB 39.606 39.606 38.625 0.981 RESID 58 (N): H 7.695 7.695 7.805 -0.110 RESID 59 (A): N 119.952 119.952 121.746 -1.794 RESID 59 (A): HA 4.382 4.382 4.224 0.158 RESID 59 (A): C 176.966 176.966 177.938 -0.972 RESID 59 (A): CA 52.142 52.142 53.385 -1.243 RESID 59 (A): CB 19.235 19.235 19.132 0.103 RESID 59 (A): H 7.506 7.506 7.138 0.368 RESID 60 (I): N 120.027 120.027 120.550 -0.523 RESID 60 (I): HA 4.067 4.067 3.907 0.160 RESID 60 (I): C 175.009 175.009 176.053 -1.044 RESID 60 (I): CA 60.557 60.557 61.850 -1.293 RESID 60 (I): CB 37.427 37.427 36.924 0.503 RESID 60 (I): H 7.184 7.184 7.733 -0.549 RESID 61 (A): N 130.970 130.970 130.501 0.469 RESID 61 (A): HA 4.151 4.151 4.071 0.080 RESID 61 (A): C 177.709 177.709 176.917 0.792 RESID 61 (A): CA 53.789 53.789 54.229 -0.440 RESID 61 (A): CB 18.322 18.322 18.998 -0.676 RESID 61 (A): H 8.486 8.486 8.193 0.293 RESID 62 (D): N 114.991 114.991 116.709 -1.718 RESID 62 (D): HA 4.479 4.479 4.740 -0.261 RESID 62 (D): C 174.354 174.354 174.575 -0.221 RESID 62 (D): CA 52.461 52.461 53.077 -0.616 RESID 62 (D): CB 37.900 37.900 40.806 -2.906 RESID 62 (D): H 8.543 8.543 7.800 0.743 RESID 63 (L): N 118.657 118.657 122.347 -3.690 RESID 63 (L): HA 3.766 3.766 4.431 -0.665 RESID 63 (L): C 175.646 175.646 174.966 0.680 RESID 63 (L): CA 55.561 55.561 54.719 0.842 RESID 63 (L): CB 42.180 42.180 42.596 -0.416 RESID 63 (L): H 7.012 7.012 7.603 -0.591 RESID 64 (N): N 125.123 125.123 126.223 -1.100 RESID 64 (N): HA 4.711 4.711 4.764 -0.053 RESID 64 (N): C 175.086 175.086 176.310 -1.224 RESID 64 (N): CA 51.664 51.664 52.102 -0.438 RESID 64 (N): CB 37.101 37.101 38.131 -1.030 RESID 64 (N): H 8.947 8.947 8.166 0.781 RESID 65 (L): N 126.541 126.541 125.350 1.191 RESID 65 (L): HA 3.915 3.915 4.011 -0.096 RESID 65 (L): C 179.923 179.923 177.898 2.025 RESID 65 (L): CA 57.744 57.744 57.257 0.487 RESID 65 (L): CB 40.932 40.932 41.116 -0.184 RESID 65 (L): H 8.515 8.515 8.283 0.232 RESID 66 (N): N 119.258 119.258 118.410 0.848 RESID 66 (N): HA 4.515 4.515 4.633 -0.118 RESID 66 (N): C 177.832 177.832 176.941 0.891 RESID 66 (N): CA 55.848 55.848 56.017 -0.169 RESID 66 (N): CB 37.670 37.670 37.972 -0.302 RESID 66 (N): H 8.376 8.376 7.799 0.577 RESID 67 (A): N 125.139 125.139 122.171 2.968 RESID 67 (A): HA 4.144 4.144 4.236 -0.092 RESID 67 (A): C 180.849 180.849 178.897 1.952 RESID 67 (A): CA 53.639 53.639 54.148 -0.508 RESID 67 (A): CB 17.340 17.340 17.988 -0.648 RESID 67 (A): H 7.835 7.835 7.489 0.346 RESID 68 (A): N 119.901 119.901 119.641 0.260 RESID 68 (A): HA 3.959 3.959 4.286 -0.327 RESID 68 (A): C 178.092 178.092 177.969 0.123 RESID 68 (A): CA 54.893 54.893 53.993 0.900 RESID 68 (A): CB 17.324 17.324 18.951 -1.627 RESID 68 (A): H 8.187 8.187 8.481 -0.294 RESID 69 (A): N 118.169 118.169 120.272 -2.103 RESID 69 (A): HA 4.233 4.233 4.289 -0.056 RESID 69 (A): C 179.953 179.953 179.252 0.701 RESID 69 (A): CA 54.247 54.247 54.095 0.152 RESID 69 (A): CB 17.943 17.943 19.591 -1.648 RESID 69 (A): H 7.987 7.987 7.503 0.484 RESID 70 (G): N 102.097 102.097 106.789 -4.692 RESID 70 (G): C 173.713 173.713 175.631 -1.918 RESID 70 (G): CA 44.759 44.759 46.333 -1.573 RESID 70 (G): H 7.736 7.736 8.111 -0.375 RESID 71 (L): N 121.365 121.365 123.411 -2.046 RESID 71 (L): HA 4.384 4.384 4.195 0.189 RESID 71 (L): C 173.650 173.650 175.799 -2.149 RESID 71 (L): CA 59.180 59.180 59.398 -0.218 RESID 71 (L): CB 39.573 39.573 39.926 -0.353 RESID 71 (L): H 7.180 7.180 7.641 -0.461 RESID 72 (P): HA 3.870 3.870 4.222 -0.352 RESID 72 (P): CA 67.297 67.297 65.451 1.846 RESID 72 (P): CB 30.585 30.585 30.792 -0.207 RESID 73 (A): N 119.120 119.120 119.539 -0.419 RESID 73 (A): HA 4.108 4.108 4.179 -0.071 RESID 73 (A): C 181.784 181.784 178.979 2.805 RESID 73 (A): CA 54.924 54.924 54.688 0.236 RESID 73 (A): CB 17.718 17.718 18.302 -0.584 RESID 73 (A): H 7.959 7.959 7.823 0.136 RESID 74 (K): N 119.785 119.785 116.708 3.077 RESID 74 (K): HA 4.059 4.059 4.367 -0.308 RESID 74 (K): C 178.488 178.488 178.272 0.216 RESID 74 (K): CA 58.725 58.725 57.436 1.289 RESID 74 (K): CB 32.390 32.390 33.339 -0.949 RESID 74 (K): H 8.259 8.259 7.515 0.744 RESID 75 (C): N 114.446 114.446 116.761 -2.315 RESID 75 (C): HA 4.759 4.759 4.072 0.687 RESID 75 (C): C 174.445 174.445 176.242 -1.797 RESID 75 (C): CA 52.907 52.907 62.398 -9.491 RESID 75 (C): CB 35.891 35.891 26.927 8.964 RESID 75 (C): H 7.807 7.807 8.474 -0.667 RESID 76 (G): N 110.871 110.871 103.483 7.388 RESID 76 (G): C 173.789 173.789 175.122 -1.333 RESID 76 (G): CA 46.203 46.203 45.326 0.877 RESID 76 (G): H 7.987 7.987 7.526 0.461 RESID 77 (V): N 119.259 119.259 123.540 -4.281 RESID 77 (V): HA 4.149 4.149 4.024 0.125 RESID 77 (V): C 173.606 173.606 176.666 -3.060 RESID 77 (V): CA 60.010 60.010 62.324 -2.314 RESID 77 (V): CB 33.888 33.888 30.188 3.700 RESID 77 (V): H 8.168 8.168 8.399 -0.231 RESID 78 (N): N 125.739 125.739 119.253 6.486 RESID 78 (N): HA 4.687 4.687 4.477 0.210 RESID 78 (N): C 173.972 173.972 175.680 -1.708 RESID 78 (N): CA 51.804 51.804 55.653 -3.849 RESID 78 (N): CB 37.522 37.522 37.232 0.290 RESID 78 (N): H 8.595 8.595 8.050 0.545 RESID 79 (I): N 123.269 123.269 120.587 2.682 RESID 79 (I): HA 4.407 4.407 3.929 0.478 RESID 79 (I): C 175.707 175.707 175.249 0.458 RESID 79 (I): CA 57.263 57.263 61.709 -4.447 RESID 79 (I): CB 38.692 38.692 37.809 0.883 RESID 79 (I): H 7.490 7.490 8.078 -0.588 RESID 80 (P): HA 4.545 4.545 4.307 0.238 RESID 80 (P): C 173.928 173.928 175.164 -1.236 RESID 80 (P): CA 63.769 63.769 63.200 0.569 RESID 80 (P): CB 30.333 30.333 30.424 -0.091 RESID 81 (Y): N 115.596 115.596 123.947 -8.351 RESID 81 (Y): HA 4.756 4.756 4.653 0.103 RESID 81 (Y): C 172.554 172.554 174.493 -1.939 RESID 81 (Y): CA 54.217 54.217 57.505 -3.288 RESID 81 (Y): CB 39.435 39.435 41.550 -2.115 RESID 81 (Y): H 6.566 6.566 8.033 -1.467 RESID 82 (K): N 118.572 118.572 123.258 -4.686 RESID 82 (K): HA 4.407 4.407 4.523 -0.116 RESID 82 (K): C 176.795 176.795 175.897 0.898 RESID 82 (K): CA 54.523 54.523 55.475 -0.952 RESID 82 (K): CB 33.584 33.584 34.182 -0.598 RESID 82 (K): H 8.170 8.170 8.237 -0.067 RESID 83 (I): N 128.219 128.219 120.149 8.070 RESID 83 (I): HA 4.059 4.059 4.160 -0.101 RESID 83 (I): CA 61.386 61.386 60.937 0.449 RESID 83 (I): CB 35.648 35.648 39.360 -3.712 RESID 83 (I): H 9.374 9.374 8.659 0.715 RESID 84 (S): N 121.442 121.442 113.741 7.701 RESID 84 (S): HA 4.702 4.702 4.242 0.460 RESID 84 (S): C 176.398 176.398 172.958 3.440 RESID 84 (S): CA 54.826 54.826 59.259 -4.433 RESID 84 (S): CB 64.454 64.454 63.179 1.275 RESID 84 (S): H 6.689 6.689 8.235 -1.546 RESID 85 (P): HA 4.563 4.563 4.408 0.155 RESID 85 (P): CA 63.711 63.711 64.357 -0.646 RESID 85 (P): CB 31.930 31.930 32.054 -0.124 RESID 86 (S): N 109.474 109.474 111.946 -2.472 RESID 86 (S): HA 4.638 4.638 4.725 -0.087 RESID 86 (S): CA 56.757 56.757 57.719 -0.962 RESID 86 (S): CB 63.491 63.491 63.077 0.414 RESID 86 (S): H 7.947 7.947 7.951 -0.004 RESID 87 (T): HA 3.809 3.809 4.263 -0.454 RESID 87 (T): C 171.688 171.688 173.982 -2.294 RESID 87 (T): CA 63.765 63.765 62.445 1.320 RESID 87 (T): CB 69.896 69.896 69.662 0.234 RESID 88 (D): N 124.634 124.634 120.114 4.520 RESID 88 (D): HA 4.789 4.789 4.803 -0.014 RESID 88 (D): CA 51.746 51.746 53.247 -1.501 RESID 88 (D): CB 38.906 38.906 43.600 -4.694 RESID 88 (D): H 8.628 8.628 8.465 0.163 RESID 89 (C): N 125.452 125.452 123.433 2.019 RESID 89 (C): HA 4.425 4.425 4.156 0.269 RESID 89 (C): C 175.346 175.346 176.445 -1.099 RESID 89 (C): CA 54.899 54.899 59.164 -4.265 RESID 89 (C): CB 36.960 36.960 26.105 10.855 RESID 89 (C): H 8.647 8.647 8.747 -0.100 RESID 90 (N): N 116.267 116.267 118.630 -2.363 RESID 90 (N): HA 4.456 4.456 4.370 0.086 RESID 90 (N): C 175.437 175.437 176.643 -1.206 RESID 90 (N): CA 54.691 54.691 56.074 -1.383 RESID 90 (N): CB 37.607 37.607 38.169 -0.562 RESID 90 (N): H 8.348 8.348 8.836 -0.488 RESID 91 (R): N 115.341 115.341 118.700 -3.359 RESID 91 (R): HA 4.322 4.322 4.193 0.129 RESID 91 (R): C 175.783 175.783 178.101 -2.318 RESID 91 (R): CA 54.915 54.915 58.387 -3.472 RESID 91 (R): CB 30.145 30.145 30.689 -0.544 RESID 91 (R): H 7.133 7.133 7.451 -0.318 RESID 92 (V): N 121.309 121.309 120.394 0.915 RESID 92 (V): HA 3.949 3.949 3.942 0.007 RESID 92 (V): C 174.084 174.084 174.917 -0.833 RESID 92 (V): CA 62.875 62.875 61.629 1.246 RESID 92 (V): CB 32.316 32.316 28.910 3.405 RESID 92 (V): H 6.990 6.990 8.094 -1.104 N HA C CA CB H RESID 3 (C): -3.744 0.569 ----- -8.266 4.901 0.653 RESID 4 (G): 3.949 ----- ----- 0.190 ----- 0.929 RESID 5 (Q): -0.037 -0.075 -0.057 0.130 0.491 -0.336 RESID 6 (V): 1.322 0.054 -1.670 -0.661 -0.385 -1.013 RESID 7 (T): -0.438 -0.302 ----- -0.669 0.056 1.175 RESID 8 (G): -0.126 ----- 0.779 0.545 ----- 0.351 RESID 9 (A): -0.442 -0.205 -1.908 0.251 -1.271 -0.369 RESID 10 (L): -6.094 -0.201 -1.421 -2.212 1.107 -0.578 RESID 11 (A): 0.230 0.099 0.167 -0.013 -0.838 -0.445 RESID 12 (P): ----- 0.188 ----- 0.438 0.223 ----- RESID 13 (C): -0.412 -0.031 -1.718 -4.908 14.499 0.895 RESID 14 (L): -1.551 -0.067 -1.813 0.268 -0.104 -0.345 RESID 15 (G): -0.915 ----- 1.361 -0.642 ----- -0.174 RESID 16 (Y): 2.947 -0.334 -0.493 1.753 -0.837 1.268 RESID 17 (L): -1.820 -0.146 -4.088 -1.453 -0.001 0.252 RESID 18 (R): 0.539 -0.249 -0.143 0.009 0.292 -0.900 RESID 19 (T): -1.299 0.014 -0.989 0.100 0.634 0.105 RESID 20 (A): -1.767 -0.040 -0.691 -0.298 -0.607 0.372 RESID 21 (G): -4.334 ----- -0.312 -0.052 ----- -0.116 RESID 22 (S): -1.455 0.028 ----- -0.666 -0.162 -0.053 RESID 23 (V): -1.903 0.132 ----- -0.421 -0.389 -0.206 RESID 24 (P): ----- -0.168 ----- -0.603 -0.829 ----- RESID 25 (V): 0.137 -0.073 -0.144 -2.881 0.870 -0.187 RESID 26 (P): ----- 0.019 ----- 0.203 -0.455 ----- RESID 27 (L): 2.980 -0.038 -0.144 -0.083 0.117 0.271 RESID 28 (T): -5.431 0.079 1.211 -1.490 -0.418 0.075 RESID 29 (C): -3.258 0.237 -1.925 -2.994 11.846 -1.027 RESID 30 (C): -2.803 0.643 -0.343 -9.309 6.221 -0.469 RESID 31 (N): 0.641 0.057 0.205 -0.473 -0.677 0.327 RESID 32 (G): 2.942 ----- -1.101 0.263 ----- 0.259 RESID 33 (V): -0.658 -0.172 -0.458 1.007 0.629 -0.083 RESID 34 (R): -0.197 -0.047 -0.020 -0.394 0.012 -0.178 RESID 35 (G): 0.358 ----- 0.098 -0.026 ----- 0.301 RESID 36 (L): 0.514 0.194 -0.452 -0.695 -0.624 0.272 RESID 37 (N): -0.496 0.147 -0.206 -0.643 0.476 -0.255 RESID 38 (N): -1.675 -0.271 -0.241 -0.069 -0.975 0.439 RESID 39 (A): -1.583 0.011 -1.474 -0.867 -0.805 -0.254 RESID 40 (A): 0.633 0.467 -2.432 -2.234 -0.340 -0.583 RESID 41 (R): 0.050 0.100 0.243 0.286 0.528 0.945 RESID 42 (T): -2.068 0.157 -0.559 -0.929 0.446 0.301 RESID 43 (T): -0.456 -0.158 -0.748 0.569 -0.027 0.058 RESID 44 (I): -2.197 0.179 0.792 -1.233 -0.314 0.061 RESID 45 (D): 4.805 -0.097 -0.708 0.308 -0.118 -0.441 RESID 46 (R): 0.275 -0.297 -0.327 1.806 1.053 1.095 RESID 47 (R): 1.005 -0.703 -0.140 1.985 -0.257 0.429 RESID 48 (T): 1.571 -0.084 -0.414 -0.844 -0.453 0.195 RESID 49 (A): 0.524 -0.413 -1.104 0.464 -1.104 0.884 RESID 50 (C): -1.525 -0.586 -1.334 -2.233 8.676 0.107 RESID 51 (N): 1.404 -0.105 1.163 0.439 1.145 -0.146 RESID 52 (C): -0.611 0.248 0.109 -5.187 10.389 1.199 RESID 53 (L): 3.020 -0.203 -1.256 0.184 -0.789 0.730 RESID 54 (K): 2.034 0.118 -0.202 0.151 1.331 0.222 RESID 55 (Q): -0.695 -0.072 0.792 -0.532 -0.653 -0.280 RESID 56 (T): 1.739 -0.096 -0.955 1.022 -0.064 0.571 RESID 57 (A): -1.980 -0.203 -1.332 -0.609 -1.813 0.227 RESID 58 (N): -2.452 -0.020 -1.632 -0.900 0.981 -0.110 RESID 59 (A): -1.794 0.158 -0.972 -1.243 0.103 0.368 RESID 60 (I): -0.523 0.160 -1.044 -1.293 0.503 -0.549 RESID 61 (A): 0.469 0.080 0.792 -0.440 -0.676 0.293 RESID 62 (D): -1.718 -0.261 -0.221 -0.616 -2.906 0.743 RESID 63 (L): -3.690 -0.665 0.680 0.842 -0.416 -0.591 RESID 64 (N): -1.100 -0.053 -1.224 -0.438 -1.030 0.781 RESID 65 (L): 1.191 -0.096 2.025 0.487 -0.184 0.232 RESID 66 (N): 0.848 -0.118 0.891 -0.169 -0.302 0.577 RESID 67 (A): 2.968 -0.092 1.952 -0.508 -0.648 0.346 RESID 68 (A): 0.260 -0.327 0.123 0.900 -1.627 -0.294 RESID 69 (A): -2.103 -0.056 0.701 0.152 -1.648 0.484 RESID 70 (G): -4.692 ----- -1.918 -1.573 ----- -0.375 RESID 71 (L): -2.046 0.189 -2.149 -0.218 -0.353 -0.461 RESID 72 (P): ----- -0.352 ----- 1.846 -0.207 ----- RESID 73 (A): -0.419 -0.071 2.805 0.236 -0.584 0.136 RESID 74 (K): 3.077 -0.308 0.216 1.289 -0.949 0.744 RESID 75 (C): -2.315 0.687 -1.797 -9.491 8.964 -0.667 RESID 76 (G): 7.388 ----- -1.333 0.877 ----- 0.461 RESID 77 (V): -4.281 0.125 -3.060 -2.314 3.700 -0.231 RESID 78 (N): 6.486 0.210 -1.708 -3.849 0.290 0.545 RESID 79 (I): 2.682 0.478 0.458 -4.447 0.883 -0.588 RESID 80 (P): ----- 0.238 -1.236 0.569 -0.091 ----- RESID 81 (Y): -8.351 0.103 -1.939 -3.288 -2.115 -1.467 RESID 82 (K): -4.686 -0.116 0.898 -0.952 -0.598 -0.067 RESID 83 (I): 8.070 -0.101 ----- 0.449 -3.712 0.715 RESID 84 (S): 7.701 0.460 3.440 -4.433 1.275 -1.546 RESID 85 (P): ----- 0.155 ----- -0.646 -0.124 ----- RESID 86 (S): -2.472 -0.087 ----- -0.962 0.414 -0.004 RESID 87 (T): ----- -0.454 -2.294 1.320 0.234 ----- RESID 88 (D): 4.520 -0.014 ----- -1.501 -4.694 0.163 RESID 89 (C): 2.019 0.269 -1.099 -4.265 10.855 -0.100 RESID 90 (N): -2.363 0.086 -1.206 -1.383 -0.562 -0.488 RESID 91 (R): -3.359 0.129 -2.318 -3.472 -0.544 -0.318 RESID 92 (V): 0.915 0.007 -0.833 1.246 3.405 -1.104 DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 84 Average Difference: 0.206 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 99 Average Difference: -0.005 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.362 ppm Count: 78 Average Difference: 0.504 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 2.305 ppm Count: 91 Average Difference: 0.901 +/- 2.133 ppm DATA CS_STAT_INFO CB RMS: 3.300 ppm Count: 83 Average Difference: -0.702 +/- 3.244 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 84 Average Difference: -0.055 +/- 0.584 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 112.813 1.167 RESID 2 (T): HA 4.807 4.807 4.664 0.143 RESID 2 (T): C 175.361 175.361 175.623 -0.262 RESID 2 (T): CA 58.659 58.659 60.154 -1.495 RESID 2 (T): CB 71.525 71.525 71.426 0.099 RESID 2 (T): H 8.298 8.298 7.970 0.328 RESID 3 (C): N 116.929 116.929 123.170 -6.241 RESID 3 (C): HA 4.720 4.720 4.155 0.565 RESID 3 (C): CA 54.110 54.110 61.695 -7.585 RESID 3 (C): CB 31.416 31.416 26.504 4.912 RESID 3 (C): H 9.330 9.330 9.120 0.210 RESID 4 (G): N 110.525 110.525 108.185 2.340 RESID 4 (G): CA 46.883 46.883 47.274 -0.391 RESID 4 (G): H 8.739 8.739 7.834 0.905 RESID 5 (Q): N 121.402 121.402 121.265 0.137 RESID 5 (Q): HA 4.122 4.122 4.131 -0.009 RESID 5 (Q): C 178.604 178.604 178.765 -0.161 RESID 5 (Q): CA 58.066 58.066 57.914 0.152 RESID 5 (Q): CB 28.797 28.797 28.207 0.590 RESID 5 (Q): H 7.651 7.651 7.732 -0.081 RESID 6 (V): N 120.864 120.864 120.406 0.458 RESID 6 (V): HA 3.622 3.622 3.516 0.106 RESID 6 (V): C 176.268 176.268 178.057 -1.789 RESID 6 (V): CA 65.939 65.939 66.752 -0.813 RESID 6 (V): CB 31.034 31.034 31.548 -0.514 RESID 6 (V): H 7.566 7.566 7.887 -0.321 RESID 7 (T): N 113.871 113.871 114.289 -0.418 RESID 7 (T): HA 3.697 3.697 3.956 -0.259 RESID 7 (T): CA 65.959 65.959 66.449 -0.490 RESID 7 (T): CB 68.108 68.108 68.553 -0.445 RESID 7 (T): H 8.835 8.835 7.676 1.159 RESID 8 (G): N 108.517 108.517 108.767 -0.250 RESID 8 (G): C 175.828 175.828 175.154 0.674 RESID 8 (G): CA 46.675 46.675 46.417 0.258 RESID 8 (G): H 7.900 7.900 7.633 0.267 RESID 9 (A): N 123.446 123.446 123.071 0.375 RESID 9 (A): HA 4.160 4.160 4.424 -0.264 RESID 9 (A): C 177.583 177.583 178.009 -0.426 RESID 9 (A): CA 54.053 54.053 53.408 0.645 RESID 9 (A): CB 17.914 17.914 19.566 -1.652 RESID 9 (A): H 7.483 7.483 8.217 -0.734 RESID 10 (L): N 112.012 112.012 118.026 -6.014 RESID 10 (L): HA 4.156 4.156 4.527 -0.371 RESID 10 (L): C 177.573 177.573 177.293 0.280 RESID 10 (L): CA 53.384 53.384 54.178 -0.794 RESID 10 (L): CB 42.102 42.102 41.947 0.155 RESID 10 (L): H 7.279 7.279 7.300 -0.021 RESID 11 (A): N 124.705 124.705 124.911 -0.206 RESID 11 (A): HA 4.251 4.251 4.158 0.093 RESID 11 (A): C 176.754 176.754 176.660 0.094 RESID 11 (A): CA 56.645 56.645 56.471 0.174 RESID 11 (A): CB 15.503 15.503 16.454 -0.951 RESID 11 (A): H 7.517 7.517 8.063 -0.546 RESID 12 (P): HA 4.663 4.663 4.483 0.180 RESID 12 (P): CA 64.423 64.423 64.105 0.318 RESID 12 (P): CB 31.214 31.214 31.027 0.187 RESID 13 (C): N 114.976 114.976 116.712 -1.736 RESID 13 (C): HA 4.618 4.618 4.585 0.033 RESID 13 (C): C 174.583 174.583 176.522 -1.939 RESID 13 (C): CA 53.992 53.992 59.821 -5.829 RESID 13 (C): CB 42.898 42.898 28.603 14.295 RESID 13 (C): H 8.801 8.801 7.575 1.226 RESID 14 (L): N 121.119 121.119 122.024 -0.905 RESID 14 (L): HA 3.817 3.817 3.835 -0.018 RESID 14 (L): C 177.057 177.057 178.843 -1.786 RESID 14 (L): CA 59.303 59.303 58.762 0.541 RESID 14 (L): CB 40.871 40.871 41.330 -0.459 RESID 14 (L): H 7.665 7.665 8.209 -0.544 RESID 15 (G): N 105.845 105.845 105.838 0.007 RESID 15 (G): C 176.947 176.947 175.918 1.029 RESID 15 (G): CA 46.859 46.859 47.412 -0.553 RESID 15 (G): H 8.322 8.322 8.256 0.066 RESID 16 (Y): N 125.900 125.900 121.705 4.195 RESID 16 (Y): HA 4.004 4.004 4.265 -0.261 RESID 16 (Y): C 177.192 177.192 176.622 0.570 RESID 16 (Y): CA 61.361 61.361 60.655 0.706 RESID 16 (Y): CB 37.906 37.906 38.448 -0.542 RESID 16 (Y): H 8.650 8.650 7.435 1.215 RESID 17 (L): N 117.280 117.280 116.017 1.263 RESID 17 (L): HA 3.792 3.792 3.975 -0.183 RESID 17 (L): C 175.010 175.010 179.423 -4.413 RESID 17 (L): CA 56.221 56.221 56.967 -0.746 RESID 17 (L): CB 41.476 41.476 41.588 -0.112 RESID 17 (L): H 8.419 8.419 7.746 0.673 RESID 18 (R): N 115.416 115.416 115.957 -0.541 RESID 18 (R): HA 4.579 4.579 4.570 0.009 RESID 18 (R): C 175.874 175.874 176.597 -0.723 RESID 18 (R): CA 55.322 55.322 55.961 -0.639 RESID 18 (R): CB 30.375 30.375 29.708 0.667 RESID 18 (R): H 7.212 7.212 7.972 -0.760 RESID 19 (T): N 117.095 117.095 115.626 1.469 RESID 19 (T): HA 4.296 4.296 4.262 0.034 RESID 19 (T): C 173.038 173.038 175.339 -2.301 RESID 19 (T): CA 62.270 62.270 61.899 0.371 RESID 19 (T): CB 69.436 69.436 69.820 -0.384 RESID 19 (T): H 7.462 7.462 7.164 0.298 RESID 20 (A): N 128.239 128.239 124.134 4.105 RESID 20 (A): HA 4.151 4.151 4.011 0.140 RESID 20 (A): C 177.148 177.148 177.716 -0.568 RESID 20 (A): CA 52.378 52.378 54.064 -1.686 RESID 20 (A): CB 18.697 18.697 18.607 0.090 RESID 20 (A): H 8.607 8.607 8.614 -0.007 RESID 21 (G): N 106.473 106.473 106.031 0.442 RESID 21 (G): C 173.046 173.046 173.628 -0.582 RESID 21 (G): CA 44.516 44.516 44.507 0.009 RESID 21 (G): H 8.207 8.207 8.029 0.178 RESID 22 (S): N 115.592 115.592 119.179 -3.587 RESID 22 (S): HA 4.684 4.684 4.568 0.116 RESID 22 (S): CA 56.763 56.763 58.635 -1.872 RESID 22 (S): CB 62.875 62.875 62.975 -0.100 RESID 22 (S): H 8.177 8.177 8.303 -0.126 RESID 23 (V): N 120.568 120.568 121.814 -1.246 RESID 23 (V): HA 4.817 4.817 4.463 0.354 RESID 23 (V): CA 58.256 58.256 59.098 -0.842 RESID 23 (V): CB 32.614 32.614 31.759 0.855 RESID 23 (V): H 8.110 8.110 7.949 0.161 RESID 24 (P): HA 4.400 4.400 4.614 -0.214 RESID 24 (P): CA 62.104 62.104 62.993 -0.889 RESID 24 (P): CB 31.625 31.625 32.194 -0.569 RESID 25 (V): N 122.444 122.444 123.693 -1.249 RESID 25 (V): HA 3.666 3.666 3.463 0.203 RESID 25 (V): C 174.735 174.735 174.906 -0.171 RESID 25 (V): CA 58.474 58.474 61.426 -2.953 RESID 25 (V): CB 32.625 32.625 32.265 0.360 RESID 25 (V): H 8.187 8.187 8.228 -0.041 RESID 26 (P): HA 4.437 4.437 4.426 0.011 RESID 26 (P): CA 62.431 62.431 62.449 -0.018 RESID 26 (P): CB 32.069 32.069 32.120 -0.051 RESID 27 (L): N 128.747 128.747 127.904 0.843 RESID 27 (L): HA 3.982 3.982 4.032 -0.050 RESID 27 (L): C 178.619 178.619 178.363 0.256 RESID 27 (L): CA 58.471 58.471 58.794 -0.323 RESID 27 (L): CB 41.085 41.085 41.123 -0.038 RESID 27 (L): H 8.871 8.871 8.585 0.286 RESID 28 (T): N 107.667 107.667 112.071 -4.404 RESID 28 (T): HA 3.962 3.962 3.986 -0.024 RESID 28 (T): C 177.771 177.771 176.470 1.301 RESID 28 (T): CA 64.160 64.160 65.424 -1.264 RESID 28 (T): CB 67.597 67.597 67.440 0.157 RESID 28 (T): H 8.219 8.219 8.438 -0.218 RESID 29 (C): N 118.564 118.564 120.310 -1.746 RESID 29 (C): HA 4.471 4.471 4.333 0.138 RESID 29 (C): C 175.191 175.191 176.910 -1.719 RESID 29 (C): CA 58.136 58.136 60.472 -2.336 RESID 29 (C): CB 37.170 37.170 25.768 11.402 RESID 29 (C): H 7.177 7.177 7.862 -0.685 RESID 30 (C): N 117.371 117.371 121.058 -3.687 RESID 30 (C): HA 4.656 4.656 4.038 0.618 RESID 30 (C): C 177.101 177.101 177.370 -0.269 RESID 30 (C): CA 54.440 54.440 63.432 -8.992 RESID 30 (C): CB 31.989 31.989 25.603 6.386 RESID 30 (C): H 7.522 7.522 8.158 -0.636 RESID 31 (N): N 119.039 119.039 118.899 0.140 RESID 31 (N): HA 4.468 4.468 4.393 0.075 RESID 31 (N): C 178.119 178.119 177.712 0.407 RESID 31 (N): CA 55.778 55.778 56.541 -0.763 RESID 31 (N): CB 36.964 36.964 37.653 -0.689 RESID 31 (N): H 8.703 8.703 8.127 0.576 RESID 32 (G): N 111.440 111.440 108.171 3.269 RESID 32 (G): C 175.147 175.147 176.192 -1.045 RESID 32 (G): CA 47.058 47.058 46.709 0.349 RESID 32 (G): H 7.744 7.744 7.687 0.057 RESID 33 (V): N 122.106 122.106 122.408 -0.302 RESID 33 (V): HA 3.470 3.470 3.594 -0.124 RESID 33 (V): C 177.344 177.344 177.787 -0.443 RESID 33 (V): CA 66.135 66.135 66.596 -0.461 RESID 33 (V): CB 31.530 31.530 31.217 0.313 RESID 33 (V): H 8.139 8.139 7.771 0.368 RESID 34 (R): N 119.957 119.957 120.407 -0.450 RESID 34 (R): HA 3.869 3.869 3.937 -0.068 RESID 34 (R): C 178.641 178.641 178.698 -0.057 RESID 34 (R): CA 59.563 59.563 59.873 -0.310 RESID 34 (R): CB 29.978 29.978 29.891 0.087 RESID 34 (R): H 8.452 8.452 8.694 -0.242 RESID 35 (G): N 106.891 106.891 106.723 0.168 RESID 35 (G): C 176.413 176.413 176.346 0.067 RESID 35 (G): CA 46.653 46.653 46.822 -0.169 RESID 35 (G): H 8.062 8.062 7.743 0.319 RESID 36 (L): N 123.784 123.784 122.976 0.808 RESID 36 (L): HA 4.077 4.077 3.910 0.167 RESID 36 (L): C 177.848 177.848 178.209 -0.361 RESID 36 (L): CA 57.160 57.160 57.693 -0.533 RESID 36 (L): CB 41.162 41.162 41.702 -0.540 RESID 36 (L): H 8.119 8.119 7.785 0.334 RESID 37 (N): N 116.442 116.442 117.380 -0.938 RESID 37 (N): HA 4.507 4.507 4.321 0.186 RESID 37 (N): C 176.799 176.799 177.199 -0.400 RESID 37 (N): CA 55.501 55.501 56.432 -0.931 RESID 37 (N): CB 38.980 38.980 38.547 0.433 RESID 37 (N): H 7.847 7.847 8.040 -0.193 RESID 38 (N): N 115.049 115.049 118.006 -2.957 RESID 38 (N): HA 4.421 4.421 4.735 -0.314 RESID 38 (N): C 175.620 175.620 177.528 -1.908 RESID 38 (N): CA 54.393 54.393 54.919 -0.526 RESID 38 (N): CB 38.079 38.079 38.679 -0.600 RESID 38 (N): H 7.982 7.982 7.494 0.488 RESID 39 (A): N 119.826 119.826 123.220 -3.394 RESID 39 (A): HA 4.269 4.269 4.189 0.080 RESID 39 (A): C 176.587 176.587 178.837 -2.250 RESID 39 (A): CA 52.527 52.527 54.621 -2.094 RESID 39 (A): CB 18.507 18.507 18.484 0.023 RESID 39 (A): H 7.624 7.624 8.165 -0.541 RESID 40 (A): N 120.950 120.950 119.610 1.340 RESID 40 (A): HA 4.642 4.642 4.315 0.327 RESID 40 (A): C 174.615 174.615 177.619 -3.004 RESID 40 (A): CA 50.169 50.169 51.073 -0.904 RESID 40 (A): CB 17.604 17.604 18.209 -0.605 RESID 40 (A): H 7.290 7.290 7.921 -0.631 RESID 41 (R): N 122.802 122.802 116.306 6.496 RESID 41 (R): HA 4.478 4.478 3.978 0.500 RESID 41 (R): C 176.177 176.177 176.515 -0.338 RESID 41 (R): CA 56.365 56.365 58.192 -1.827 RESID 41 (R): CB 31.618 31.618 29.289 2.329 RESID 41 (R): H 9.046 9.046 7.555 1.491 RESID 42 (T): N 108.733 108.733 111.371 -2.638 RESID 42 (T): HA 4.740 4.740 4.436 0.304 RESID 42 (T): C 174.689 174.689 175.591 -0.902 RESID 42 (T): CA 58.871 58.871 61.074 -2.203 RESID 42 (T): CB 72.072 72.072 71.040 1.032 RESID 42 (T): H 7.739 7.739 7.711 0.028 RESID 43 (T): N 119.812 119.812 121.920 -2.108 RESID 43 (T): HA 3.847 3.847 3.978 -0.131 RESID 43 (T): C 175.620 175.620 176.601 -0.981 RESID 43 (T): CA 67.260 67.260 66.688 0.572 RESID 43 (T): CB 68.592 68.592 68.807 -0.215 RESID 43 (T): H 8.836 8.836 8.610 0.226 RESID 44 (I): N 118.906 118.906 121.853 -2.947 RESID 44 (I): HA 3.757 3.757 3.712 0.045 RESID 44 (I): C 178.108 178.108 177.926 0.182 RESID 44 (I): CA 63.926 63.926 63.813 0.113 RESID 44 (I): CB 37.142 37.142 37.264 -0.122 RESID 44 (I): H 8.101 8.101 7.973 0.128 RESID 45 (D): N 122.298 122.298 119.689 2.609 RESID 45 (D): HA 4.425 4.425 4.336 0.089 RESID 45 (D): C 177.785 177.785 179.017 -1.232 RESID 45 (D): CA 57.295 57.295 57.587 -0.292 RESID 45 (D): CB 40.548 40.548 40.032 0.516 RESID 45 (D): H 7.680 7.680 8.225 -0.545 RESID 46 (R): N 120.337 120.337 119.253 1.084 RESID 46 (R): HA 3.876 3.876 4.071 -0.195 RESID 46 (R): C 177.807 177.807 178.571 -0.764 RESID 46 (R): CA 60.277 60.277 58.457 1.820 RESID 46 (R): CB 30.939 30.939 29.928 1.010 RESID 46 (R): H 8.515 8.515 7.883 0.632 RESID 47 (R): N 119.948 119.948 117.915 2.033 RESID 47 (R): HA 3.665 3.665 4.080 -0.415 RESID 47 (R): C 178.290 178.290 178.996 -0.706 RESID 47 (R): CA 60.686 60.686 59.465 1.221 RESID 47 (R): CB 29.376 29.376 29.386 -0.010 RESID 47 (R): H 8.514 8.514 8.323 0.191 RESID 48 (T): N 117.694 117.694 116.910 0.784 RESID 48 (T): HA 3.942 3.942 3.999 -0.057 RESID 48 (T): C 175.681 175.681 176.259 -0.578 RESID 48 (T): CA 66.372 66.372 66.531 -0.159 RESID 48 (T): CB 68.274 68.274 68.430 -0.155 RESID 48 (T): H 8.269 8.269 8.400 -0.131 RESID 49 (A): N 124.040 124.040 123.831 0.209 RESID 49 (A): HA 3.654 3.654 4.179 -0.525 RESID 49 (A): C 177.390 177.390 178.809 -1.419 RESID 49 (A): CA 55.805 55.805 55.127 0.678 RESID 49 (A): CB 16.984 16.984 18.113 -1.129 RESID 49 (A): H 8.550 8.550 7.726 0.824 RESID 50 (C): N 116.329 116.329 118.815 -2.486 RESID 50 (C): HA 3.545 3.545 3.922 -0.377 RESID 50 (C): C 175.828 175.828 177.077 -1.249 RESID 50 (C): CA 60.131 60.131 63.169 -3.038 RESID 50 (C): CB 34.259 34.259 25.867 8.392 RESID 50 (C): H 7.989 7.989 8.510 -0.521 RESID 51 (N): N 120.444 120.444 117.762 2.682 RESID 51 (N): HA 4.378 4.378 4.378 -0.000 RESID 51 (N): C 178.199 178.199 177.323 0.876 RESID 51 (N): CA 56.565 56.565 57.117 -0.552 RESID 51 (N): CB 38.593 38.593 38.110 0.483 RESID 51 (N): H 8.323 8.323 8.018 0.305 RESID 52 (C): N 119.488 119.488 120.221 -0.733 RESID 52 (C): HA 4.373 4.373 4.061 0.312 RESID 52 (C): C 177.254 177.254 177.401 -0.147 RESID 52 (C): CA 57.075 57.075 63.046 -5.971 RESID 52 (C): CB 36.261 36.261 26.367 9.894 RESID 52 (C): H 8.782 8.782 7.667 1.115 RESID 53 (L): N 122.617 122.617 119.676 2.941 RESID 53 (L): HA 3.901 3.901 3.950 -0.050 RESID 53 (L): C 177.359 177.359 179.113 -1.754 RESID 53 (L): CA 57.761 57.761 57.490 0.271 RESID 53 (L): CB 41.156 41.156 41.863 -0.707 RESID 53 (L): H 8.549 8.549 8.256 0.293 RESID 54 (K): N 122.313 122.313 118.474 3.839 RESID 54 (K): HA 4.000 4.000 3.877 0.123 RESID 54 (K): C 178.656 178.656 178.207 0.449 RESID 54 (K): CA 59.520 59.520 58.466 1.054 RESID 54 (K): CB 33.175 33.175 31.912 1.263 RESID 54 (K): H 8.409 8.409 8.283 0.126 RESID 55 (Q): N 117.604 117.604 115.489 2.115 RESID 55 (Q): HA 4.122 4.122 4.252 -0.130 RESID 55 (Q): C 179.074 179.074 178.069 1.005 RESID 55 (Q): CA 58.354 58.354 58.350 0.004 RESID 55 (Q): CB 27.875 27.875 29.147 -1.272 RESID 55 (Q): H 7.735 7.735 8.118 -0.383 RESID 56 (T): N 118.464 118.464 117.116 1.348 RESID 56 (T): HA 3.884 3.884 4.044 -0.160 RESID 56 (T): C 175.389 175.389 176.002 -0.613 RESID 56 (T): CA 66.829 66.829 65.676 1.153 RESID 56 (T): CB 68.401 68.401 68.988 -0.587 RESID 56 (T): H 8.091 8.091 7.906 0.185 RESID 57 (A): N 121.609 121.609 123.056 -1.447 RESID 57 (A): HA 3.852 3.852 4.005 -0.153 RESID 57 (A): C 178.061 178.061 178.106 -0.045 RESID 57 (A): CA 54.457 54.457 54.944 -0.487 RESID 57 (A): CB 16.448 16.448 18.238 -1.790 RESID 57 (A): H 8.619 8.619 8.172 0.447 RESID 58 (N): N 113.169 113.169 112.583 0.586 RESID 58 (N): HA 4.446 4.446 4.637 -0.191 RESID 58 (N): C 174.706 174.706 175.683 -0.977 RESID 58 (N): CA 54.894 54.894 54.056 0.838 RESID 58 (N): CB 39.606 39.606 38.959 0.647 RESID 58 (N): H 7.695 7.695 8.099 -0.404 RESID 59 (A): N 119.952 119.952 121.816 -1.864 RESID 59 (A): HA 4.382 4.382 4.432 -0.050 RESID 59 (A): C 176.966 176.966 177.652 -0.686 RESID 59 (A): CA 52.142 52.142 51.913 0.229 RESID 59 (A): CB 19.235 19.235 19.916 -0.681 RESID 59 (A): H 7.506 7.506 7.904 -0.398 RESID 60 (I): N 120.027 120.027 120.114 -0.087 RESID 60 (I): HA 4.067 4.067 4.101 -0.034 RESID 60 (I): C 175.009 175.009 176.250 -1.241 RESID 60 (I): CA 60.557 60.557 60.957 -0.400 RESID 60 (I): CB 37.427 37.427 38.849 -1.422 RESID 60 (I): H 7.184 7.184 7.696 -0.512 RESID 61 (A): N 130.970 130.970 130.559 0.411 RESID 61 (A): HA 4.151 4.151 4.128 0.023 RESID 61 (A): C 177.709 177.709 177.307 0.402 RESID 61 (A): CA 53.789 53.789 54.436 -0.647 RESID 61 (A): CB 18.322 18.322 18.745 -0.423 RESID 61 (A): H 8.486 8.486 8.792 -0.306 RESID 62 (D): N 114.991 114.991 115.418 -0.427 RESID 62 (D): HA 4.479 4.479 4.549 -0.070 RESID 62 (D): C 174.354 174.354 175.116 -0.762 RESID 62 (D): CA 52.461 52.461 53.773 -1.312 RESID 62 (D): CB 37.900 37.900 39.746 -1.846 RESID 62 (D): H 8.543 8.543 8.178 0.365 RESID 63 (L): N 118.657 118.657 120.308 -1.651 RESID 63 (L): HA 3.766 3.766 4.525 -0.759 RESID 63 (L): C 175.646 175.646 175.176 0.470 RESID 63 (L): CA 55.561 55.561 54.074 1.487 RESID 63 (L): CB 42.180 42.180 44.246 -2.066 RESID 63 (L): H 7.012 7.012 7.176 -0.164 RESID 64 (N): N 125.123 125.123 124.590 0.533 RESID 64 (N): HA 4.711 4.711 4.899 -0.188 RESID 64 (N): C 175.086 175.086 176.061 -0.975 RESID 64 (N): CA 51.664 51.664 51.358 0.306 RESID 64 (N): CB 37.101 37.101 38.842 -1.741 RESID 64 (N): H 8.947 8.947 8.722 0.225 RESID 65 (L): N 126.541 126.541 125.726 0.815 RESID 65 (L): HA 3.915 3.915 3.812 0.103 RESID 65 (L): C 179.923 179.923 178.608 1.315 RESID 65 (L): CA 57.744 57.744 58.198 -0.454 RESID 65 (L): CB 40.932 40.932 41.421 -0.489 RESID 65 (L): H 8.515 8.515 8.449 0.066 RESID 66 (N): N 119.258 119.258 117.569 1.689 RESID 66 (N): HA 4.515 4.515 4.370 0.145 RESID 66 (N): C 177.832 177.832 177.362 0.470 RESID 66 (N): CA 55.848 55.848 56.383 -0.535 RESID 66 (N): CB 37.670 37.670 38.134 -0.464 RESID 66 (N): H 8.376 8.376 7.929 0.447 RESID 67 (A): N 125.139 125.139 123.046 2.093 RESID 67 (A): HA 4.144 4.144 3.994 0.150 RESID 67 (A): C 180.849 180.849 179.229 1.620 RESID 67 (A): CA 53.639 53.639 54.983 -1.344 RESID 67 (A): CB 17.340 17.340 18.067 -0.727 RESID 67 (A): H 7.835 7.835 7.347 0.488 RESID 68 (A): N 119.901 119.901 119.468 0.433 RESID 68 (A): HA 3.959 3.959 4.088 -0.129 RESID 68 (A): C 178.092 178.092 178.413 -0.321 RESID 68 (A): CA 54.893 54.893 54.218 0.675 RESID 68 (A): CB 17.324 17.324 18.499 -1.175 RESID 68 (A): H 8.187 8.187 8.281 -0.094 RESID 69 (A): N 118.169 118.169 120.210 -2.041 RESID 69 (A): HA 4.233 4.233 4.440 -0.207 RESID 69 (A): C 179.953 179.953 179.724 0.229 RESID 69 (A): CA 54.247 54.247 54.166 0.081 RESID 69 (A): CB 17.943 17.943 19.559 -1.616 RESID 69 (A): H 7.987 7.987 7.794 0.193 RESID 70 (G): N 102.097 102.097 107.602 -5.505 RESID 70 (G): C 173.713 173.713 175.831 -2.118 RESID 70 (G): CA 44.759 44.759 46.306 -1.547 RESID 70 (G): H 7.736 7.736 8.344 -0.608 RESID 71 (L): N 121.365 121.365 123.574 -2.209 RESID 71 (L): HA 4.384 4.384 4.177 0.207 RESID 71 (L): C 173.650 173.650 175.735 -2.085 RESID 71 (L): CA 59.180 59.180 59.477 -0.297 RESID 71 (L): CB 39.573 39.573 40.013 -0.440 RESID 71 (L): H 7.180 7.180 8.485 -1.305 RESID 72 (P): HA 3.870 3.870 4.234 -0.364 RESID 72 (P): CA 67.297 67.297 65.520 1.777 RESID 72 (P): CB 30.585 30.585 30.868 -0.283 RESID 73 (A): N 119.120 119.120 119.291 -0.171 RESID 73 (A): HA 4.108 4.108 4.227 -0.119 RESID 73 (A): C 181.784 181.784 178.982 2.802 RESID 73 (A): CA 54.924 54.924 54.506 0.418 RESID 73 (A): CB 17.718 17.718 18.385 -0.667 RESID 73 (A): H 7.959 7.959 7.832 0.127 RESID 74 (K): N 119.785 119.785 117.004 2.781 RESID 74 (K): HA 4.059 4.059 4.424 -0.365 RESID 74 (K): C 178.488 178.488 178.680 -0.192 RESID 74 (K): CA 58.725 58.725 57.346 1.379 RESID 74 (K): CB 32.390 32.390 33.241 -0.851 RESID 74 (K): H 8.259 8.259 7.518 0.741 RESID 75 (C): N 114.446 114.446 116.030 -1.584 RESID 75 (C): HA 4.759 4.759 4.118 0.641 RESID 75 (C): C 174.445 174.445 175.758 -1.313 RESID 75 (C): CA 52.907 52.907 61.656 -8.749 RESID 75 (C): CB 35.891 35.891 26.800 9.091 RESID 75 (C): H 7.807 7.807 8.454 -0.647 RESID 76 (G): N 110.871 110.871 102.351 8.520 RESID 76 (G): C 173.789 173.789 175.024 -1.235 RESID 76 (G): CA 46.203 46.203 45.108 1.095 RESID 76 (G): H 7.987 7.987 7.473 0.514 RESID 77 (V): N 119.259 119.259 123.464 -4.205 RESID 77 (V): HA 4.149 4.149 4.081 0.068 RESID 77 (V): C 173.606 173.606 176.544 -2.938 RESID 77 (V): CA 60.010 60.010 62.065 -2.055 RESID 77 (V): CB 33.888 33.888 30.054 3.834 RESID 77 (V): H 8.168 8.168 8.273 -0.105 RESID 78 (N): N 125.739 125.739 119.552 6.187 RESID 78 (N): HA 4.687 4.687 4.393 0.294 RESID 78 (N): C 173.972 173.972 175.570 -1.598 RESID 78 (N): CA 51.804 51.804 55.617 -3.813 RESID 78 (N): CB 37.522 37.522 37.129 0.393 RESID 78 (N): H 8.595 8.595 7.959 0.636 RESID 79 (I): N 123.269 123.269 120.275 2.994 RESID 79 (I): HA 4.407 4.407 3.889 0.518 RESID 79 (I): C 175.707 175.707 175.173 0.534 RESID 79 (I): CA 57.263 57.263 61.771 -4.508 RESID 79 (I): CB 38.692 38.692 37.772 0.920 RESID 79 (I): H 7.490 7.490 8.040 -0.550 RESID 80 (P): HA 4.545 4.545 4.319 0.226 RESID 80 (P): C 173.928 173.928 175.100 -1.172 RESID 80 (P): CA 63.769 63.769 63.194 0.575 RESID 80 (P): CB 30.333 30.333 30.444 -0.111 RESID 81 (Y): N 115.596 115.596 123.200 -7.604 RESID 81 (Y): HA 4.756 4.756 4.617 0.139 RESID 81 (Y): C 172.554 172.554 174.484 -1.930 RESID 81 (Y): CA 54.217 54.217 57.472 -3.255 RESID 81 (Y): CB 39.435 39.435 41.978 -2.543 RESID 81 (Y): H 6.566 6.566 8.126 -1.560 RESID 82 (K): N 118.572 118.572 119.966 -1.394 RESID 82 (K): HA 4.407 4.407 4.703 -0.296 RESID 82 (K): C 176.795 176.795 175.701 1.094 RESID 82 (K): CA 54.523 54.523 54.289 0.234 RESID 82 (K): CB 33.584 33.584 35.375 -1.791 RESID 82 (K): H 8.170 8.170 8.344 -0.174 RESID 83 (I): N 128.219 128.219 117.708 10.511 RESID 83 (I): HA 4.059 4.059 4.236 -0.177 RESID 83 (I): CA 61.386 61.386 60.885 0.501 RESID 83 (I): CB 35.648 35.648 40.258 -4.610 RESID 83 (I): H 9.374 9.374 8.528 0.846 RESID 84 (S): N 121.442 121.442 117.217 4.225 RESID 84 (S): HA 4.702 4.702 4.383 0.319 RESID 84 (S): C 176.398 176.398 173.924 2.474 RESID 84 (S): CA 54.826 54.826 58.463 -3.637 RESID 84 (S): CB 64.454 64.454 63.815 0.639 RESID 84 (S): H 6.689 6.689 7.946 -1.257 RESID 85 (P): HA 4.563 4.563 4.531 0.032 RESID 85 (P): CA 63.711 63.711 63.603 0.108 RESID 85 (P): CB 31.930 31.930 30.315 1.615 RESID 86 (S): N 109.474 109.474 112.792 -3.318 RESID 86 (S): HA 4.638 4.638 4.522 0.116 RESID 86 (S): CA 56.757 56.757 58.441 -1.684 RESID 86 (S): CB 63.491 63.491 64.508 -1.017 RESID 86 (S): H 7.947 7.947 8.275 -0.328 RESID 87 (T): HA 3.809 3.809 4.326 -0.517 RESID 87 (T): C 171.688 171.688 173.038 -1.350 RESID 87 (T): CA 63.765 63.765 62.497 1.268 RESID 87 (T): CB 69.896 69.896 69.883 0.013 RESID 88 (D): N 124.634 124.634 122.700 1.934 RESID 88 (D): HA 4.789 4.789 4.846 -0.057 RESID 88 (D): CA 51.746 51.746 52.600 -0.854 RESID 88 (D): CB 38.906 38.906 42.997 -4.091 RESID 88 (D): H 8.628 8.628 8.461 0.167 RESID 89 (C): N 125.452 125.452 120.773 4.679 RESID 89 (C): HA 4.425 4.425 4.527 -0.102 RESID 89 (C): C 175.346 175.346 176.447 -1.101 RESID 89 (C): CA 54.899 54.899 59.364 -4.465 RESID 89 (C): CB 36.960 36.960 28.085 8.875 RESID 89 (C): H 8.647 8.647 8.635 0.012 RESID 90 (N): N 116.267 116.267 118.616 -2.349 RESID 90 (N): HA 4.456 4.456 4.373 0.083 RESID 90 (N): C 175.437 175.437 176.356 -0.919 RESID 90 (N): CA 54.691 54.691 55.573 -0.882 RESID 90 (N): CB 37.607 37.607 38.597 -0.990 RESID 90 (N): H 8.348 8.348 8.274 0.074 RESID 91 (R): N 115.341 115.341 116.484 -1.143 RESID 91 (R): HA 4.322 4.322 4.251 0.071 RESID 91 (R): C 175.783 175.783 176.607 -0.824 RESID 91 (R): CA 54.915 54.915 56.998 -2.083 RESID 91 (R): CB 30.145 30.145 30.916 -0.771 RESID 91 (R): H 7.133 7.133 7.893 -0.760 RESID 92 (V): N 121.309 121.309 122.581 -1.272 RESID 92 (V): HA 3.949 3.949 3.954 -0.005 RESID 92 (V): C 174.084 174.084 176.216 -2.132 RESID 92 (V): CA 62.875 62.875 63.108 -0.233 RESID 92 (V): CB 32.316 32.316 28.912 3.404 RESID 92 (V): H 6.990 6.990 7.868 -0.878 N HA C CA CB H RESID 3 (C): -6.241 0.565 ----- -7.585 4.912 0.210 RESID 4 (G): 2.340 ----- ----- -0.391 ----- 0.905 RESID 5 (Q): 0.137 -0.009 -0.161 0.152 0.590 -0.081 RESID 6 (V): 0.458 0.106 -1.789 -0.813 -0.514 -0.321 RESID 7 (T): -0.418 -0.259 ----- -0.490 -0.445 1.159 RESID 8 (G): -0.250 ----- 0.674 0.258 ----- 0.267 RESID 9 (A): 0.375 -0.264 -0.426 0.645 -1.652 -0.734 RESID 10 (L): -6.014 -0.371 0.280 -0.794 0.155 -0.021 RESID 11 (A): -0.206 0.093 0.094 0.174 -0.951 -0.546 RESID 12 (P): ----- 0.180 ----- 0.318 0.187 ----- RESID 13 (C): -1.736 0.033 -1.939 -5.829 14.295 1.226 RESID 14 (L): -0.905 -0.018 -1.786 0.541 -0.459 -0.544 RESID 15 (G): 0.007 ----- 1.029 -0.553 ----- 0.066 RESID 16 (Y): 4.195 -0.261 0.570 0.706 -0.542 1.215 RESID 17 (L): 1.263 -0.183 -4.413 -0.746 -0.112 0.673 RESID 18 (R): -0.541 0.009 -0.723 -0.639 0.667 -0.760 RESID 19 (T): 1.469 0.034 -2.301 0.371 -0.384 0.298 RESID 20 (A): 4.105 0.140 -0.568 -1.686 0.090 -0.007 RESID 21 (G): 0.442 ----- -0.582 0.009 ----- 0.178 RESID 22 (S): -3.587 0.116 ----- -1.872 -0.100 -0.126 RESID 23 (V): -1.246 0.354 ----- -0.842 0.855 0.161 RESID 24 (P): ----- -0.214 ----- -0.889 -0.569 ----- RESID 25 (V): -1.249 0.203 -0.171 -2.953 0.360 -0.041 RESID 26 (P): ----- 0.011 ----- -0.018 -0.051 ----- RESID 27 (L): 0.843 -0.050 0.256 -0.323 -0.038 0.286 RESID 28 (T): -4.404 -0.024 1.301 -1.264 0.157 -0.218 RESID 29 (C): -1.746 0.138 -1.719 -2.336 11.402 -0.685 RESID 30 (C): -3.687 0.618 -0.269 -8.992 6.386 -0.636 RESID 31 (N): 0.140 0.075 0.407 -0.763 -0.689 0.576 RESID 32 (G): 3.269 ----- -1.045 0.349 ----- 0.057 RESID 33 (V): -0.302 -0.124 -0.443 -0.461 0.313 0.368 RESID 34 (R): -0.450 -0.068 -0.057 -0.310 0.087 -0.242 RESID 35 (G): 0.168 ----- 0.067 -0.169 ----- 0.319 RESID 36 (L): 0.808 0.167 -0.361 -0.533 -0.540 0.334 RESID 37 (N): -0.938 0.186 -0.400 -0.931 0.433 -0.193 RESID 38 (N): -2.957 -0.314 -1.908 -0.526 -0.600 0.488 RESID 39 (A): -3.394 0.080 -2.250 -2.094 0.023 -0.541 RESID 40 (A): 1.340 0.327 -3.004 -0.904 -0.605 -0.631 RESID 41 (R): 6.496 0.500 -0.338 -1.827 2.329 1.491 RESID 42 (T): -2.638 0.304 -0.902 -2.203 1.032 0.028 RESID 43 (T): -2.108 -0.131 -0.981 0.572 -0.215 0.226 RESID 44 (I): -2.947 0.045 0.182 0.113 -0.122 0.128 RESID 45 (D): 2.609 0.089 -1.232 -0.292 0.516 -0.545 RESID 46 (R): 1.084 -0.195 -0.764 1.820 1.010 0.632 RESID 47 (R): 2.033 -0.415 -0.706 1.221 -0.010 0.191 RESID 48 (T): 0.784 -0.057 -0.578 -0.159 -0.155 -0.131 RESID 49 (A): 0.209 -0.525 -1.419 0.678 -1.129 0.824 RESID 50 (C): -2.486 -0.377 -1.249 -3.038 8.392 -0.521 RESID 51 (N): 2.682 -0.000 0.876 -0.552 0.483 0.305 RESID 52 (C): -0.733 0.312 -0.147 -5.971 9.894 1.115 RESID 53 (L): 2.941 -0.050 -1.754 0.271 -0.707 0.293 RESID 54 (K): 3.839 0.123 0.449 1.054 1.263 0.126 RESID 55 (Q): 2.115 -0.130 1.005 0.004 -1.272 -0.383 RESID 56 (T): 1.348 -0.160 -0.613 1.153 -0.587 0.185 RESID 57 (A): -1.447 -0.153 -0.045 -0.487 -1.790 0.447 RESID 58 (N): 0.586 -0.191 -0.977 0.838 0.647 -0.404 RESID 59 (A): -1.864 -0.050 -0.686 0.229 -0.681 -0.398 RESID 60 (I): -0.087 -0.034 -1.241 -0.400 -1.422 -0.512 RESID 61 (A): 0.411 0.023 0.402 -0.647 -0.423 -0.306 RESID 62 (D): -0.427 -0.070 -0.762 -1.312 -1.846 0.365 RESID 63 (L): -1.651 -0.759 0.470 1.487 -2.066 -0.164 RESID 64 (N): 0.533 -0.188 -0.975 0.306 -1.741 0.225 RESID 65 (L): 0.815 0.103 1.315 -0.454 -0.489 0.066 RESID 66 (N): 1.689 0.145 0.470 -0.535 -0.464 0.447 RESID 67 (A): 2.093 0.150 1.620 -1.344 -0.727 0.488 RESID 68 (A): 0.433 -0.129 -0.321 0.675 -1.175 -0.094 RESID 69 (A): -2.041 -0.207 0.229 0.081 -1.616 0.193 RESID 70 (G): -5.505 ----- -2.118 -1.547 ----- -0.608 RESID 71 (L): -2.209 0.207 -2.085 -0.297 -0.440 -1.305 RESID 72 (P): ----- -0.364 ----- 1.777 -0.283 ----- RESID 73 (A): -0.171 -0.119 2.802 0.418 -0.667 0.127 RESID 74 (K): 2.781 -0.365 -0.192 1.379 -0.851 0.741 RESID 75 (C): -1.584 0.641 -1.313 -8.749 9.091 -0.647 RESID 76 (G): 8.520 ----- -1.235 1.095 ----- 0.514 RESID 77 (V): -4.205 0.068 -2.938 -2.055 3.834 -0.105 RESID 78 (N): 6.187 0.294 -1.598 -3.813 0.393 0.636 RESID 79 (I): 2.994 0.518 0.534 -4.508 0.920 -0.550 RESID 80 (P): ----- 0.226 -1.172 0.575 -0.111 ----- RESID 81 (Y): -7.604 0.139 -1.930 -3.255 -2.543 -1.560 RESID 82 (K): -1.394 -0.296 1.094 0.234 -1.791 -0.174 RESID 83 (I): 10.511 -0.177 ----- 0.501 -4.610 0.846 RESID 84 (S): 4.225 0.319 2.474 -3.637 0.639 -1.257 RESID 85 (P): ----- 0.032 ----- 0.108 1.615 ----- RESID 86 (S): -3.318 0.116 ----- -1.684 -1.017 -0.328 RESID 87 (T): ----- -0.517 -1.350 1.268 0.013 ----- RESID 88 (D): 1.934 -0.057 ----- -0.854 -4.091 0.167 RESID 89 (C): 4.679 -0.102 -1.101 -4.465 8.875 0.012 RESID 90 (N): -2.349 0.083 -0.919 -0.882 -0.990 0.074 RESID 91 (R): -1.143 0.071 -0.824 -2.083 -0.771 -0.760 RESID 92 (V): -1.272 -0.005 -2.132 -0.233 3.404 -0.878 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 84 Average Difference: -0.091 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 99 Average Difference: -0.025 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.335 ppm Count: 78 Average Difference: 0.571 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 2.248 ppm Count: 91 Average Difference: 0.913 +/- 2.065 ppm DATA CS_STAT_INFO CB RMS: 3.210 ppm Count: 83 Average Difference: -0.606 +/- 3.171 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 84 Average Difference: -0.024 +/- 0.580 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.980 113.980 113.381 0.599 RESID 2 (T): HA 4.807 4.807 4.463 0.344 RESID 2 (T): C 175.361 175.361 176.495 -1.134 RESID 2 (T): CA 58.659 58.659 62.027 -3.368 RESID 2 (T): CB 71.525 71.525 70.019 1.506 RESID 2 (T): H 8.298 8.298 8.292 0.006 RESID 3 (C): N 116.929 116.929 123.515 -6.586 RESID 3 (C): HA 4.720 4.720 4.076 0.644 RESID 3 (C): CA 54.110 54.110 62.274 -8.164 RESID 3 (C): CB 31.416 31.416 26.674 4.742 RESID 3 (C): H 9.330 9.330 8.976 0.354 RESID 4 (G): N 110.525 110.525 107.317 3.208 RESID 4 (G): CA 46.883 46.883 46.992 -0.109 RESID 4 (G): H 8.739 8.739 8.651 0.088 RESID 5 (Q): N 121.402 121.402 121.408 -0.006 RESID 5 (Q): HA 4.122 4.122 4.095 0.027 RESID 5 (Q): C 178.604 178.604 178.637 -0.033 RESID 5 (Q): CA 58.066 58.066 58.444 -0.378 RESID 5 (Q): CB 28.797 28.797 28.812 -0.015 RESID 5 (Q): H 7.651 7.651 8.003 -0.352 RESID 6 (V): N 120.864 120.864 119.844 1.020 RESID 6 (V): HA 3.622 3.622 3.527 0.095 RESID 6 (V): C 176.268 176.268 178.040 -1.772 RESID 6 (V): CA 65.939 65.939 66.561 -0.622 RESID 6 (V): CB 31.034 31.034 31.467 -0.433 RESID 6 (V): H 7.566 7.566 8.026 -0.460 RESID 7 (T): N 113.871 113.871 114.240 -0.369 RESID 7 (T): HA 3.697 3.697 3.948 -0.251 RESID 7 (T): CA 65.959 65.959 66.276 -0.317 RESID 7 (T): CB 68.108 68.108 68.416 -0.308 RESID 7 (T): H 8.835 8.835 7.722 1.113 RESID 8 (G): N 108.517 108.517 108.894 -0.377 RESID 8 (G): C 175.828 175.828 174.946 0.882 RESID 8 (G): CA 46.675 46.675 46.292 0.383 RESID 8 (G): H 7.900 7.900 7.626 0.274 RESID 9 (A): N 123.446 123.446 123.391 0.055 RESID 9 (A): HA 4.160 4.160 4.431 -0.271 RESID 9 (A): C 177.583 177.583 179.004 -1.421 RESID 9 (A): CA 54.053 54.053 53.507 0.546 RESID 9 (A): CB 17.914 17.914 19.352 -1.438 RESID 9 (A): H 7.483 7.483 7.834 -0.351 RESID 10 (L): N 112.012 112.012 118.066 -6.054 RESID 10 (L): HA 4.156 4.156 4.431 -0.275 RESID 10 (L): C 177.573 177.573 177.671 -0.098 RESID 10 (L): CA 53.384 53.384 54.891 -1.507 RESID 10 (L): CB 42.102 42.102 41.212 0.890 RESID 10 (L): H 7.279 7.279 7.658 -0.379 RESID 11 (A): N 124.705 124.705 124.342 0.363 RESID 11 (A): HA 4.251 4.251 4.187 0.064 RESID 11 (A): C 176.754 176.754 176.700 0.054 RESID 11 (A): CA 56.645 56.645 56.526 0.119 RESID 11 (A): CB 15.503 15.503 16.510 -1.007 RESID 11 (A): H 7.517 7.517 7.837 -0.320 RESID 12 (P): HA 4.663 4.663 4.497 0.166 RESID 12 (P): CA 64.423 64.423 64.189 0.234 RESID 12 (P): CB 31.214 31.214 30.942 0.272 RESID 13 (C): N 114.976 114.976 116.909 -1.933 RESID 13 (C): HA 4.618 4.618 4.507 0.111 RESID 13 (C): C 174.583 174.583 176.585 -2.002 RESID 13 (C): CA 53.992 53.992 60.832 -6.840 RESID 13 (C): CB 42.898 42.898 27.940 14.958 RESID 13 (C): H 8.801 8.801 7.464 1.337 RESID 14 (L): N 121.119 121.119 121.167 -0.048 RESID 14 (L): HA 3.817 3.817 3.853 -0.036 RESID 14 (L): C 177.057 177.057 178.802 -1.745 RESID 14 (L): CA 59.303 59.303 58.340 0.963 RESID 14 (L): CB 40.871 40.871 40.999 -0.129 RESID 14 (L): H 7.665 7.665 7.746 -0.081 RESID 15 (G): N 105.845 105.845 106.562 -0.717 RESID 15 (G): C 176.947 176.947 175.457 1.490 RESID 15 (G): CA 46.859 46.859 47.451 -0.592 RESID 15 (G): H 8.322 8.322 8.288 0.034 RESID 16 (Y): N 125.900 125.900 122.063 3.837 RESID 16 (Y): HA 4.004 4.004 4.328 -0.324 RESID 16 (Y): C 177.192 177.192 177.266 -0.074 RESID 16 (Y): CA 61.361 61.361 60.083 1.278 RESID 16 (Y): CB 37.906 37.906 38.532 -0.626 RESID 16 (Y): H 8.650 8.650 7.572 1.078 RESID 17 (L): N 117.280 117.280 118.425 -1.145 RESID 17 (L): HA 3.792 3.792 3.964 -0.172 RESID 17 (L): C 175.010 175.010 178.427 -3.417 RESID 17 (L): CA 56.221 56.221 57.728 -1.507 RESID 17 (L): CB 41.476 41.476 41.898 -0.421 RESID 17 (L): H 8.419 8.419 7.724 0.695 RESID 18 (R): N 115.416 115.416 116.519 -1.103 RESID 18 (R): HA 4.579 4.579 4.905 -0.326 RESID 18 (R): C 175.874 175.874 176.553 -0.679 RESID 18 (R): CA 55.322 55.322 54.794 0.528 RESID 18 (R): CB 30.375 30.375 30.258 0.117 RESID 18 (R): H 7.212 7.212 8.355 -1.143 RESID 19 (T): N 117.095 117.095 118.977 -1.882 RESID 19 (T): HA 4.296 4.296 4.144 0.152 RESID 19 (T): C 173.038 173.038 173.876 -0.838 RESID 19 (T): CA 62.270 62.270 62.766 -0.496 RESID 19 (T): CB 69.436 69.436 68.236 1.200 RESID 19 (T): H 7.462 7.462 7.260 0.202 RESID 20 (A): N 128.239 128.239 128.751 -0.512 RESID 20 (A): HA 4.151 4.151 4.064 0.087 RESID 20 (A): C 177.148 177.148 178.346 -1.198 RESID 20 (A): CA 52.378 52.378 53.079 -0.701 RESID 20 (A): CB 18.697 18.697 18.983 -0.286 RESID 20 (A): H 8.607 8.607 8.037 0.570 RESID 21 (G): N 106.473 106.473 111.048 -4.575 RESID 21 (G): C 173.046 173.046 173.641 -0.595 RESID 21 (G): CA 44.516 44.516 44.297 0.219 RESID 21 (G): H 8.207 8.207 8.112 0.095 RESID 22 (S): N 115.592 115.592 116.501 -0.909 RESID 22 (S): HA 4.684 4.684 4.769 -0.085 RESID 22 (S): CA 56.763 56.763 58.302 -1.539 RESID 22 (S): CB 62.875 62.875 63.546 -0.671 RESID 22 (S): H 8.177 8.177 8.225 -0.048 RESID 23 (V): N 120.568 120.568 120.543 0.025 RESID 23 (V): HA 4.817 4.817 4.547 0.270 RESID 23 (V): CA 58.256 58.256 59.355 -1.099 RESID 23 (V): CB 32.614 32.614 33.432 -0.818 RESID 23 (V): H 8.110 8.110 8.084 0.026 RESID 24 (P): HA 4.400 4.400 4.646 -0.246 RESID 24 (P): CA 62.104 62.104 62.782 -0.678 RESID 24 (P): CB 31.625 31.625 32.367 -0.742 RESID 25 (V): N 122.444 122.444 121.424 1.020 RESID 25 (V): HA 3.666 3.666 3.288 0.378 RESID 25 (V): C 174.735 174.735 174.724 0.011 RESID 25 (V): CA 58.474 58.474 61.366 -2.892 RESID 25 (V): CB 32.625 32.625 32.132 0.493 RESID 25 (V): H 8.187 8.187 8.203 -0.016 RESID 26 (P): HA 4.437 4.437 4.396 0.041 RESID 26 (P): CA 62.431 62.431 62.402 0.029 RESID 26 (P): CB 32.069 32.069 32.024 0.045 RESID 27 (L): N 128.747 128.747 128.467 0.280 RESID 27 (L): HA 3.982 3.982 4.016 -0.034 RESID 27 (L): C 178.619 178.619 178.016 0.603 RESID 27 (L): CA 58.471 58.471 58.843 -0.372 RESID 27 (L): CB 41.085 41.085 41.076 0.009 RESID 27 (L): H 8.871 8.871 8.495 0.377 RESID 28 (T): N 107.667 107.667 111.785 -4.118 RESID 28 (T): HA 3.962 3.962 3.901 0.061 RESID 28 (T): C 177.771 177.771 176.408 1.363 RESID 28 (T): CA 64.160 64.160 65.785 -1.625 RESID 28 (T): CB 67.597 67.597 67.703 -0.106 RESID 28 (T): H 8.219 8.219 8.240 -0.021 RESID 29 (C): N 118.564 118.564 121.129 -2.565 RESID 29 (C): HA 4.471 4.471 4.152 0.319 RESID 29 (C): C 175.191 175.191 176.911 -1.720 RESID 29 (C): CA 58.136 58.136 61.160 -3.024 RESID 29 (C): CB 37.170 37.170 25.416 11.754 RESID 29 (C): H 7.177 7.177 8.093 -0.916 RESID 30 (C): N 117.371 117.371 121.186 -3.815 RESID 30 (C): HA 4.656 4.656 3.946 0.710 RESID 30 (C): C 177.101 177.101 177.054 0.047 RESID 30 (C): CA 54.440 54.440 64.163 -9.723 RESID 30 (C): CB 31.989 31.989 25.826 6.163 RESID 30 (C): H 7.522 7.522 8.056 -0.534 RESID 31 (N): N 119.039 119.039 117.946 1.093 RESID 31 (N): HA 4.468 4.468 4.337 0.131 RESID 31 (N): C 178.119 178.119 177.912 0.207 RESID 31 (N): CA 55.778 55.778 56.390 -0.612 RESID 31 (N): CB 36.964 36.964 37.684 -0.720 RESID 31 (N): H 8.703 8.703 8.255 0.448 RESID 32 (G): N 111.440 111.440 107.558 3.882 RESID 32 (G): C 175.147 175.147 176.040 -0.893 RESID 32 (G): CA 47.058 47.058 46.745 0.312 RESID 32 (G): H 7.744 7.744 7.658 0.086 RESID 33 (V): N 122.106 122.106 122.821 -0.715 RESID 33 (V): HA 3.470 3.470 3.496 -0.026 RESID 33 (V): C 177.344 177.344 177.617 -0.273 RESID 33 (V): CA 66.135 66.135 66.662 -0.526 RESID 33 (V): CB 31.530 31.530 31.431 0.099 RESID 33 (V): H 8.139 8.139 7.603 0.536 RESID 34 (R): N 119.957 119.957 120.144 -0.187 RESID 34 (R): HA 3.869 3.869 3.910 -0.041 RESID 34 (R): C 178.641 178.641 178.354 0.287 RESID 34 (R): CA 59.563 59.563 59.964 -0.401 RESID 34 (R): CB 29.978 29.978 29.946 0.032 RESID 34 (R): H 8.452 8.452 8.686 -0.234 RESID 35 (G): N 106.891 106.891 107.247 -0.356 RESID 35 (G): C 176.413 176.413 175.751 0.662 RESID 35 (G): CA 46.653 46.653 46.674 -0.021 RESID 35 (G): H 8.062 8.062 7.688 0.374 RESID 36 (L): N 123.784 123.784 122.455 1.329 RESID 36 (L): HA 4.077 4.077 4.107 -0.030 RESID 36 (L): C 177.848 177.848 179.459 -1.611 RESID 36 (L): CA 57.160 57.160 57.214 -0.054 RESID 36 (L): CB 41.162 41.162 42.133 -0.971 RESID 36 (L): H 8.119 8.119 7.751 0.368 RESID 37 (N): N 116.442 116.442 118.359 -1.917 RESID 37 (N): HA 4.507 4.507 4.437 0.070 RESID 37 (N): C 176.799 176.799 177.720 -0.921 RESID 37 (N): CA 55.501 55.501 55.922 -0.421 RESID 37 (N): CB 38.980 38.980 38.384 0.596 RESID 37 (N): H 7.847 7.847 8.144 -0.297 RESID 38 (N): N 115.049 115.049 116.910 -1.861 RESID 38 (N): HA 4.421 4.421 4.678 -0.257 RESID 38 (N): C 175.620 175.620 175.263 0.357 RESID 38 (N): CA 54.393 54.393 54.148 0.245 RESID 38 (N): CB 38.079 38.079 38.399 -0.320 RESID 38 (N): H 7.982 7.982 8.167 -0.185 RESID 39 (A): N 119.826 119.826 121.639 -1.813 RESID 39 (A): HA 4.269 4.269 4.379 -0.110 RESID 39 (A): C 176.587 176.587 176.028 0.559 RESID 39 (A): CA 52.527 52.527 51.928 0.599 RESID 39 (A): CB 18.507 18.507 19.587 -1.079 RESID 39 (A): H 7.624 7.624 7.414 0.210 RESID 40 (A): N 120.950 120.950 121.666 -0.716 RESID 40 (A): HA 4.642 4.642 4.588 0.054 RESID 40 (A): C 174.615 174.615 176.593 -1.978 RESID 40 (A): CA 50.169 50.169 51.951 -1.782 RESID 40 (A): CB 17.604 17.604 20.076 -2.472 RESID 40 (A): H 7.290 7.290 7.212 0.078 RESID 41 (R): N 122.802 122.802 122.802 0.000 RESID 41 (R): HA 4.478 4.478 4.546 -0.068 RESID 41 (R): C 176.177 176.177 175.741 0.436 RESID 41 (R): CA 56.365 56.365 55.327 1.038 RESID 41 (R): CB 31.618 31.618 30.699 0.919 RESID 41 (R): H 9.046 9.046 8.659 0.387 RESID 42 (T): N 108.733 108.733 113.038 -4.305 RESID 42 (T): HA 4.740 4.740 4.626 0.114 RESID 42 (T): C 174.689 174.689 174.911 -0.222 RESID 42 (T): CA 58.871 58.871 60.580 -1.708 RESID 42 (T): CB 72.072 72.072 71.829 0.243 RESID 42 (T): H 7.739 7.739 7.470 0.269 RESID 43 (T): N 119.812 119.812 121.212 -1.400 RESID 43 (T): HA 3.847 3.847 4.232 -0.385 RESID 43 (T): C 175.620 175.620 176.526 -0.906 RESID 43 (T): CA 67.260 67.260 66.216 1.044 RESID 43 (T): CB 68.592 68.592 68.975 -0.383 RESID 43 (T): H 8.836 8.836 8.681 0.155 RESID 44 (I): N 118.906 118.906 121.950 -3.044 RESID 44 (I): HA 3.757 3.757 3.712 0.045 RESID 44 (I): C 178.108 178.108 177.648 0.460 RESID 44 (I): CA 63.926 63.926 63.783 0.143 RESID 44 (I): CB 37.142 37.142 37.290 -0.148 RESID 44 (I): H 8.101 8.101 7.806 0.295 RESID 45 (D): N 122.298 122.298 119.943 2.355 RESID 45 (D): HA 4.425 4.425 4.251 0.174 RESID 45 (D): C 177.785 177.785 179.292 -1.507 RESID 45 (D): CA 57.295 57.295 57.558 -0.263 RESID 45 (D): CB 40.548 40.548 40.008 0.540 RESID 45 (D): H 7.680 7.680 8.337 -0.657 RESID 46 (R): N 120.337 120.337 118.133 2.204 RESID 46 (R): HA 3.876 3.876 4.061 -0.185 RESID 46 (R): C 177.807 177.807 178.718 -0.911 RESID 46 (R): CA 60.277 60.277 58.074 2.203 RESID 46 (R): CB 30.939 30.939 29.889 1.050 RESID 46 (R): H 8.515 8.515 7.781 0.734 RESID 47 (R): N 119.948 119.948 119.890 0.058 RESID 47 (R): HA 3.665 3.665 4.153 -0.488 RESID 47 (R): C 178.290 178.290 178.710 -0.420 RESID 47 (R): CA 60.686 60.686 59.367 1.319 RESID 47 (R): CB 29.376 29.376 29.963 -0.587 RESID 47 (R): H 8.514 8.514 7.998 0.516 RESID 48 (T): N 117.694 117.694 117.359 0.335 RESID 48 (T): HA 3.942 3.942 3.900 0.042 RESID 48 (T): C 175.681 175.681 176.309 -0.628 RESID 48 (T): CA 66.372 66.372 67.392 -1.020 RESID 48 (T): CB 68.274 68.274 68.717 -0.443 RESID 48 (T): H 8.269 8.269 8.515 -0.246 RESID 49 (A): N 124.040 124.040 122.875 1.165 RESID 49 (A): HA 3.654 3.654 4.122 -0.468 RESID 49 (A): C 177.390 177.390 178.902 -1.512 RESID 49 (A): CA 55.805 55.805 55.179 0.626 RESID 49 (A): CB 16.984 16.984 18.006 -1.022 RESID 49 (A): H 8.550 8.550 7.690 0.860 RESID 50 (C): N 116.329 116.329 119.231 -2.902 RESID 50 (C): HA 3.545 3.545 3.978 -0.433 RESID 50 (C): C 175.828 175.828 176.972 -1.144 RESID 50 (C): CA 60.131 60.131 62.385 -2.254 RESID 50 (C): CB 34.259 34.259 25.833 8.426 RESID 50 (C): H 7.989 7.989 8.177 -0.188 RESID 51 (N): N 120.444 120.444 118.411 2.033 RESID 51 (N): HA 4.378 4.378 4.382 -0.004 RESID 51 (N): C 178.199 178.199 177.616 0.583 RESID 51 (N): CA 56.565 56.565 57.010 -0.445 RESID 51 (N): CB 38.593 38.593 38.336 0.257 RESID 51 (N): H 8.323 8.323 8.502 -0.179 RESID 52 (C): N 119.488 119.488 120.173 -0.685 RESID 52 (C): HA 4.373 4.373 4.148 0.225 RESID 52 (C): C 177.254 177.254 176.580 0.674 RESID 52 (C): CA 57.075 57.075 62.657 -5.582 RESID 52 (C): CB 36.261 36.261 26.146 10.115 RESID 52 (C): H 8.782 8.782 7.581 1.201 RESID 53 (L): N 122.617 122.617 119.621 2.996 RESID 53 (L): HA 3.901 3.901 3.876 0.025 RESID 53 (L): C 177.359 177.359 179.014 -1.655 RESID 53 (L): CA 57.761 57.761 57.844 -0.083 RESID 53 (L): CB 41.156 41.156 41.765 -0.609 RESID 53 (L): H 8.549 8.549 8.659 -0.110 RESID 54 (K): N 122.313 122.313 120.030 2.283 RESID 54 (K): HA 4.000 4.000 3.863 0.137 RESID 54 (K): C 178.656 178.656 178.705 -0.049 RESID 54 (K): CA 59.520 59.520 60.187 -0.667 RESID 54 (K): CB 33.175 33.175 32.088 1.087 RESID 54 (K): H 8.409 8.409 8.365 0.044 RESID 55 (Q): N 117.604 117.604 118.532 -0.928 RESID 55 (Q): HA 4.122 4.122 4.052 0.070 RESID 55 (Q): C 179.074 179.074 178.527 0.547 RESID 55 (Q): CA 58.354 58.354 58.672 -0.318 RESID 55 (Q): CB 27.875 27.875 28.121 -0.246 RESID 55 (Q): H 7.735 7.735 7.788 -0.053 RESID 56 (T): N 118.464 118.464 116.177 2.287 RESID 56 (T): HA 3.884 3.884 3.916 -0.032 RESID 56 (T): C 175.389 175.389 176.447 -1.058 RESID 56 (T): CA 66.829 66.829 66.537 0.292 RESID 56 (T): CB 68.401 68.401 68.785 -0.384 RESID 56 (T): H 8.091 8.091 7.513 0.578 RESID 57 (A): N 121.609 121.609 123.786 -2.177 RESID 57 (A): HA 3.852 3.852 4.012 -0.160 RESID 57 (A): C 178.061 178.061 178.690 -0.629 RESID 57 (A): CA 54.457 54.457 55.054 -0.597 RESID 57 (A): CB 16.448 16.448 18.146 -1.698 RESID 57 (A): H 8.619 8.619 8.218 0.401 RESID 58 (N): N 113.169 113.169 114.306 -1.137 RESID 58 (N): HA 4.446 4.446 4.547 -0.101 RESID 58 (N): C 174.706 174.706 175.818 -1.112 RESID 58 (N): CA 54.894 54.894 54.820 0.074 RESID 58 (N): CB 39.606 39.606 39.132 0.474 RESID 58 (N): H 7.695 7.695 8.221 -0.526 RESID 59 (A): N 119.952 119.952 121.331 -1.379 RESID 59 (A): HA 4.382 4.382 4.364 0.018 RESID 59 (A): C 176.966 176.966 178.184 -1.218 RESID 59 (A): CA 52.142 52.142 52.520 -0.378 RESID 59 (A): CB 19.235 19.235 20.091 -0.856 RESID 59 (A): H 7.506 7.506 7.765 -0.259 RESID 60 (I): N 120.027 120.027 120.343 -0.316 RESID 60 (I): HA 4.067 4.067 3.908 0.159 RESID 60 (I): C 175.009 175.009 176.683 -1.674 RESID 60 (I): CA 60.557 60.557 60.029 0.528 RESID 60 (I): CB 37.427 37.427 35.214 2.213 RESID 60 (I): H 7.184 7.184 7.937 -0.753 RESID 61 (A): N 130.970 130.970 130.985 -0.015 RESID 61 (A): HA 4.151 4.151 4.175 -0.024 RESID 61 (A): C 177.709 177.709 176.912 0.797 RESID 61 (A): CA 53.789 53.789 54.097 -0.308 RESID 61 (A): CB 18.322 18.322 18.951 -0.628 RESID 61 (A): H 8.486 8.486 8.341 0.145 RESID 62 (D): N 114.991 114.991 116.652 -1.661 RESID 62 (D): HA 4.479 4.479 4.748 -0.269 RESID 62 (D): C 174.354 174.354 174.692 -0.338 RESID 62 (D): CA 52.461 52.461 53.536 -1.075 RESID 62 (D): CB 37.900 37.900 41.808 -3.908 RESID 62 (D): H 8.543 8.543 7.939 0.604 RESID 63 (L): N 118.657 118.657 122.229 -3.572 RESID 63 (L): HA 3.766 3.766 4.270 -0.504 RESID 63 (L): C 175.646 175.646 175.308 0.338 RESID 63 (L): CA 55.561 55.561 55.085 0.476 RESID 63 (L): CB 42.180 42.180 42.604 -0.424 RESID 63 (L): H 7.012 7.012 7.193 -0.181 RESID 64 (N): N 125.123 125.123 126.210 -1.087 RESID 64 (N): HA 4.711 4.711 4.822 -0.111 RESID 64 (N): C 175.086 175.086 176.547 -1.461 RESID 64 (N): CA 51.664 51.664 51.879 -0.214 RESID 64 (N): CB 37.101 37.101 38.102 -1.001 RESID 64 (N): H 8.947 8.947 8.409 0.538 RESID 65 (L): N 126.541 126.541 126.026 0.515 RESID 65 (L): HA 3.915 3.915 3.884 0.031 RESID 65 (L): C 179.923 179.923 178.097 1.826 RESID 65 (L): CA 57.744 57.744 57.695 0.049 RESID 65 (L): CB 40.932 40.932 41.358 -0.426 RESID 65 (L): H 8.515 8.515 8.262 0.253 RESID 66 (N): N 119.258 119.258 117.446 1.812 RESID 66 (N): HA 4.515 4.515 4.523 -0.008 RESID 66 (N): C 177.832 177.832 177.299 0.533 RESID 66 (N): CA 55.848 55.848 56.280 -0.432 RESID 66 (N): CB 37.670 37.670 38.008 -0.338 RESID 66 (N): H 8.376 8.376 7.798 0.578 RESID 67 (A): N 125.139 125.139 123.015 2.124 RESID 67 (A): HA 4.144 4.144 4.229 -0.085 RESID 67 (A): C 180.849 180.849 178.913 1.936 RESID 67 (A): CA 53.639 53.639 54.618 -0.979 RESID 67 (A): CB 17.340 17.340 18.269 -0.929 RESID 67 (A): H 7.835 7.835 7.998 -0.163 RESID 68 (A): N 119.901 119.901 119.225 0.676 RESID 68 (A): HA 3.959 3.959 4.079 -0.120 RESID 68 (A): C 178.092 178.092 178.061 0.031 RESID 68 (A): CA 54.893 54.893 54.135 0.758 RESID 68 (A): CB 17.324 17.324 18.623 -1.299 RESID 68 (A): H 8.187 8.187 8.483 -0.296 RESID 69 (A): N 118.169 118.169 120.084 -1.915 RESID 69 (A): HA 4.233 4.233 4.181 0.052 RESID 69 (A): C 179.953 179.953 179.217 0.736 RESID 69 (A): CA 54.247 54.247 54.257 -0.010 RESID 69 (A): CB 17.943 17.943 19.306 -1.363 RESID 69 (A): H 7.987 7.987 7.427 0.560 RESID 70 (G): N 102.097 102.097 107.343 -5.246 RESID 70 (G): C 173.713 173.713 175.809 -2.096 RESID 70 (G): CA 44.759 44.759 46.231 -1.472 RESID 70 (G): H 7.736 7.736 7.744 -0.008 RESID 71 (L): N 121.365 121.365 123.535 -2.170 RESID 71 (L): HA 4.384 4.384 4.157 0.227 RESID 71 (L): C 173.650 173.650 175.754 -2.104 RESID 71 (L): CA 59.180 59.180 59.503 -0.323 RESID 71 (L): CB 39.573 39.573 39.998 -0.425 RESID 71 (L): H 7.180 7.180 8.310 -1.130 RESID 72 (P): HA 3.870 3.870 4.242 -0.372 RESID 72 (P): CA 67.297 67.297 65.495 1.802 RESID 72 (P): CB 30.585 30.585 30.853 -0.268 RESID 73 (A): N 119.120 119.120 119.168 -0.048 RESID 73 (A): HA 4.108 4.108 4.090 0.018 RESID 73 (A): C 181.784 181.784 178.988 2.796 RESID 73 (A): CA 54.924 54.924 54.418 0.506 RESID 73 (A): CB 17.718 17.718 18.338 -0.620 RESID 73 (A): H 7.959 7.959 7.794 0.165 RESID 74 (K): N 119.785 119.785 117.192 2.593 RESID 74 (K): HA 4.059 4.059 4.430 -0.371 RESID 74 (K): C 178.488 178.488 178.685 -0.197 RESID 74 (K): CA 58.725 58.725 57.370 1.355 RESID 74 (K): CB 32.390 32.390 33.343 -0.953 RESID 74 (K): H 8.259 8.259 7.525 0.734 RESID 75 (C): N 114.446 114.446 116.143 -1.697 RESID 75 (C): HA 4.759 4.759 4.132 0.627 RESID 75 (C): C 174.445 174.445 176.114 -1.669 RESID 75 (C): CA 52.907 52.907 61.612 -8.705 RESID 75 (C): CB 35.891 35.891 26.889 9.002 RESID 75 (C): H 7.807 7.807 8.574 -0.767 RESID 76 (G): N 110.871 110.871 103.159 7.712 RESID 76 (G): C 173.789 173.789 174.796 -1.007 RESID 76 (G): CA 46.203 46.203 45.109 1.093 RESID 76 (G): H 7.987 7.987 7.498 0.489 RESID 77 (V): N 119.259 119.259 122.336 -3.077 RESID 77 (V): HA 4.149 4.149 3.993 0.156 RESID 77 (V): C 173.606 173.606 176.553 -2.947 RESID 77 (V): CA 60.010 60.010 60.624 -0.614 RESID 77 (V): CB 33.888 33.888 29.938 3.950 RESID 77 (V): H 8.168 8.168 7.894 0.274 RESID 78 (N): N 125.739 125.739 119.815 5.924 RESID 78 (N): HA 4.687 4.687 4.432 0.255 RESID 78 (N): C 173.972 173.972 175.483 -1.511 RESID 78 (N): CA 51.804 51.804 55.567 -3.763 RESID 78 (N): CB 37.522 37.522 38.556 -1.034 RESID 78 (N): H 8.595 8.595 7.901 0.694 RESID 79 (I): N 123.269 123.269 119.312 3.957 RESID 79 (I): HA 4.407 4.407 3.862 0.545 RESID 79 (I): C 175.707 175.707 174.903 0.804 RESID 79 (I): CA 57.263 57.263 61.679 -4.416 RESID 79 (I): CB 38.692 38.692 37.785 0.908 RESID 79 (I): H 7.490 7.490 8.170 -0.680 RESID 80 (P): HA 4.545 4.545 4.366 0.179 RESID 80 (P): C 173.928 173.928 175.289 -1.361 RESID 80 (P): CA 63.769 63.769 63.212 0.557 RESID 80 (P): CB 30.333 30.333 30.558 -0.225 RESID 81 (Y): N 115.596 115.596 123.450 -7.854 RESID 81 (Y): HA 4.756 4.756 4.682 0.074 RESID 81 (Y): C 172.554 172.554 174.435 -1.881 RESID 81 (Y): CA 54.217 54.217 56.335 -2.118 RESID 81 (Y): CB 39.435 39.435 42.194 -2.759 RESID 81 (Y): H 6.566 6.566 7.866 -1.300 RESID 82 (K): N 118.572 118.572 120.753 -2.181 RESID 82 (K): HA 4.407 4.407 4.524 -0.117 RESID 82 (K): C 176.795 176.795 176.317 0.478 RESID 82 (K): CA 54.523 54.523 54.837 -0.314 RESID 82 (K): CB 33.584 33.584 33.638 -0.054 RESID 82 (K): H 8.170 8.170 8.399 -0.229 RESID 83 (I): N 128.219 128.219 119.330 8.889 RESID 83 (I): HA 4.059 4.059 4.261 -0.202 RESID 83 (I): CA 61.386 61.386 59.195 2.191 RESID 83 (I): CB 35.648 35.648 40.520 -4.872 RESID 83 (I): H 9.374 9.374 8.393 0.981 RESID 84 (S): N 121.442 121.442 120.236 1.206 RESID 84 (S): HA 4.702 4.702 4.282 0.420 RESID 84 (S): C 176.398 176.398 174.503 1.895 RESID 84 (S): CA 54.826 54.826 61.895 -7.069 RESID 84 (S): CB 64.454 64.454 61.540 2.914 RESID 84 (S): H 6.689 6.689 8.750 -2.061 RESID 85 (P): HA 4.563 4.563 4.741 -0.178 RESID 85 (P): CA 63.711 63.711 63.627 0.084 RESID 85 (P): CB 31.930 31.930 30.110 1.820 RESID 86 (S): N 109.474 109.474 112.246 -2.772 RESID 86 (S): HA 4.638 4.638 4.621 0.017 RESID 86 (S): CA 56.757 56.757 58.754 -1.997 RESID 86 (S): CB 63.491 63.491 65.130 -1.639 RESID 86 (S): H 7.947 7.947 8.245 -0.298 RESID 87 (T): HA 3.809 3.809 4.597 -0.788 RESID 87 (T): C 171.688 171.688 172.045 -0.357 RESID 87 (T): CA 63.765 63.765 61.227 2.538 RESID 87 (T): CB 69.896 69.896 71.137 -1.241 RESID 88 (D): N 124.634 124.634 121.519 3.115 RESID 88 (D): HA 4.789 4.789 4.890 -0.101 RESID 88 (D): CA 51.746 51.746 53.148 -1.402 RESID 88 (D): CB 38.906 38.906 43.568 -4.662 RESID 88 (D): H 8.628 8.628 8.487 0.141 RESID 89 (C): N 125.452 125.452 124.226 1.226 RESID 89 (C): HA 4.425 4.425 4.060 0.365 RESID 89 (C): C 175.346 175.346 176.201 -0.855 RESID 89 (C): CA 54.899 54.899 60.581 -5.682 RESID 89 (C): CB 36.960 36.960 26.661 10.299 RESID 89 (C): H 8.647 8.647 8.981 -0.334 RESID 90 (N): N 116.267 116.267 117.946 -1.679 RESID 90 (N): HA 4.456 4.456 4.423 0.033 RESID 90 (N): C 175.437 175.437 176.778 -1.341 RESID 90 (N): CA 54.691 54.691 55.544 -0.852 RESID 90 (N): CB 37.607 37.607 38.293 -0.686 RESID 90 (N): H 8.348 8.348 8.451 -0.103 RESID 91 (R): N 115.341 115.341 116.670 -1.329 RESID 91 (R): HA 4.322 4.322 4.424 -0.102 RESID 91 (R): C 175.783 175.783 177.109 -1.326 RESID 91 (R): CA 54.915 54.915 56.617 -1.702 RESID 91 (R): CB 30.145 30.145 31.353 -1.208 RESID 91 (R): H 7.133 7.133 7.673 -0.540 RESID 92 (V): N 121.309 121.309 120.660 0.649 RESID 92 (V): HA 3.949 3.949 3.859 0.090 RESID 92 (V): C 174.084 174.084 175.818 -1.734 RESID 92 (V): CA 62.875 62.875 62.324 0.551 RESID 92 (V): CB 32.316 32.316 30.762 1.554 RESID 92 (V): H 6.990 6.990 7.689 -0.699 N HA C CA CB H RESID 3 (C): -6.586 0.644 ----- -8.164 4.742 0.354 RESID 4 (G): 3.208 ----- ----- -0.109 ----- 0.088 RESID 5 (Q): -0.006 0.027 -0.033 -0.378 -0.015 -0.352 RESID 6 (V): 1.020 0.095 -1.772 -0.622 -0.433 -0.460 RESID 7 (T): -0.369 -0.251 ----- -0.317 -0.308 1.113 RESID 8 (G): -0.377 ----- 0.882 0.383 ----- 0.274 RESID 9 (A): 0.055 -0.271 -1.421 0.546 -1.438 -0.351 RESID 10 (L): -6.054 -0.275 -0.098 -1.507 0.890 -0.379 RESID 11 (A): 0.363 0.064 0.054 0.119 -1.007 -0.320 RESID 12 (P): ----- 0.166 ----- 0.234 0.272 ----- RESID 13 (C): -1.933 0.111 -2.002 -6.840 14.958 1.337 RESID 14 (L): -0.048 -0.036 -1.745 0.963 -0.129 -0.081 RESID 15 (G): -0.717 ----- 1.490 -0.592 ----- 0.034 RESID 16 (Y): 3.837 -0.324 -0.074 1.278 -0.626 1.078 RESID 17 (L): -1.145 -0.172 -3.417 -1.507 -0.421 0.695 RESID 18 (R): -1.103 -0.326 -0.679 0.528 0.117 -1.143 RESID 19 (T): -1.882 0.152 -0.838 -0.496 1.200 0.202 RESID 20 (A): -0.512 0.087 -1.198 -0.701 -0.286 0.570 RESID 21 (G): -4.575 ----- -0.595 0.219 ----- 0.095 RESID 22 (S): -0.909 -0.085 ----- -1.539 -0.671 -0.048 RESID 23 (V): 0.025 0.270 ----- -1.099 -0.818 0.026 RESID 24 (P): ----- -0.246 ----- -0.678 -0.742 ----- RESID 25 (V): 1.020 0.378 0.011 -2.892 0.493 -0.016 RESID 26 (P): ----- 0.041 ----- 0.029 0.045 ----- RESID 27 (L): 0.280 -0.034 0.603 -0.372 0.009 0.377 RESID 28 (T): -4.118 0.061 1.363 -1.625 -0.106 -0.021 RESID 29 (C): -2.565 0.319 -1.720 -3.024 11.754 -0.916 RESID 30 (C): -3.815 0.710 0.047 -9.723 6.163 -0.534 RESID 31 (N): 1.093 0.131 0.207 -0.612 -0.720 0.448 RESID 32 (G): 3.882 ----- -0.893 0.312 ----- 0.086 RESID 33 (V): -0.715 -0.026 -0.273 -0.526 0.099 0.536 RESID 34 (R): -0.187 -0.041 0.287 -0.401 0.032 -0.234 RESID 35 (G): -0.356 ----- 0.662 -0.021 ----- 0.374 RESID 36 (L): 1.329 -0.030 -1.611 -0.054 -0.971 0.368 RESID 37 (N): -1.917 0.070 -0.921 -0.421 0.596 -0.297 RESID 38 (N): -1.861 -0.257 0.357 0.245 -0.320 -0.185 RESID 39 (A): -1.813 -0.110 0.559 0.599 -1.079 0.210 RESID 40 (A): -0.716 0.054 -1.978 -1.782 -2.472 0.078 RESID 41 (R): 0.000 -0.068 0.436 1.038 0.919 0.387 RESID 42 (T): -4.305 0.114 -0.222 -1.708 0.243 0.269 RESID 43 (T): -1.400 -0.385 -0.906 1.044 -0.383 0.155 RESID 44 (I): -3.044 0.045 0.460 0.143 -0.148 0.295 RESID 45 (D): 2.355 0.174 -1.507 -0.263 0.540 -0.657 RESID 46 (R): 2.204 -0.185 -0.911 2.203 1.050 0.734 RESID 47 (R): 0.058 -0.488 -0.420 1.319 -0.587 0.516 RESID 48 (T): 0.335 0.042 -0.628 -1.020 -0.443 -0.246 RESID 49 (A): 1.165 -0.468 -1.512 0.626 -1.022 0.860 RESID 50 (C): -2.902 -0.433 -1.144 -2.254 8.426 -0.188 RESID 51 (N): 2.033 -0.004 0.583 -0.445 0.257 -0.179 RESID 52 (C): -0.685 0.225 0.674 -5.582 10.115 1.201 RESID 53 (L): 2.996 0.025 -1.655 -0.083 -0.609 -0.110 RESID 54 (K): 2.283 0.137 -0.049 -0.667 1.087 0.044 RESID 55 (Q): -0.928 0.070 0.547 -0.318 -0.246 -0.053 RESID 56 (T): 2.287 -0.032 -1.058 0.292 -0.384 0.578 RESID 57 (A): -2.177 -0.160 -0.629 -0.597 -1.698 0.401 RESID 58 (N): -1.137 -0.101 -1.112 0.074 0.474 -0.526 RESID 59 (A): -1.379 0.018 -1.218 -0.378 -0.856 -0.259 RESID 60 (I): -0.316 0.159 -1.674 0.528 2.213 -0.753 RESID 61 (A): -0.015 -0.024 0.797 -0.308 -0.628 0.145 RESID 62 (D): -1.661 -0.269 -0.338 -1.075 -3.908 0.604 RESID 63 (L): -3.572 -0.504 0.338 0.476 -0.424 -0.181 RESID 64 (N): -1.087 -0.111 -1.461 -0.214 -1.001 0.538 RESID 65 (L): 0.515 0.031 1.826 0.049 -0.426 0.253 RESID 66 (N): 1.812 -0.008 0.533 -0.432 -0.338 0.578 RESID 67 (A): 2.124 -0.085 1.936 -0.979 -0.929 -0.163 RESID 68 (A): 0.676 -0.120 0.031 0.758 -1.299 -0.296 RESID 69 (A): -1.915 0.052 0.736 -0.010 -1.363 0.560 RESID 70 (G): -5.246 ----- -2.096 -1.472 ----- -0.008 RESID 71 (L): -2.170 0.227 -2.104 -0.323 -0.425 -1.130 RESID 72 (P): ----- -0.372 ----- 1.802 -0.268 ----- RESID 73 (A): -0.048 0.018 2.796 0.506 -0.620 0.165 RESID 74 (K): 2.593 -0.371 -0.197 1.355 -0.953 0.734 RESID 75 (C): -1.697 0.627 -1.669 -8.705 9.002 -0.767 RESID 76 (G): 7.712 ----- -1.007 1.093 ----- 0.489 RESID 77 (V): -3.077 0.156 -2.947 -0.614 3.950 0.274 RESID 78 (N): 5.924 0.255 -1.511 -3.763 -1.034 0.694 RESID 79 (I): 3.957 0.545 0.804 -4.416 0.908 -0.680 RESID 80 (P): ----- 0.179 -1.361 0.557 -0.225 ----- RESID 81 (Y): -7.854 0.074 -1.881 -2.118 -2.759 -1.300 RESID 82 (K): -2.181 -0.117 0.478 -0.314 -0.054 -0.229 RESID 83 (I): 8.889 -0.202 ----- 2.191 -4.872 0.981 RESID 84 (S): 1.206 0.420 1.895 -7.069 2.914 -2.061 RESID 85 (P): ----- -0.178 ----- 0.084 1.820 ----- RESID 86 (S): -2.772 0.017 ----- -1.997 -1.639 -0.298 RESID 87 (T): ----- -0.788 -0.357 2.538 -1.241 ----- RESID 88 (D): 3.115 -0.101 ----- -1.402 -4.662 0.141 RESID 89 (C): 1.226 0.365 -0.855 -5.682 10.299 -0.334 RESID 90 (N): -1.679 0.033 -1.341 -0.852 -0.686 -0.103 RESID 91 (R): -1.329 -0.102 -1.326 -1.702 -1.208 -0.540 RESID 92 (V): 0.649 0.090 -1.734 0.551 1.554 -0.699 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 84 Average Difference: 0.310 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 99 Average Difference: -0.018 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 78 Average Difference: 0.485 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 2.434 ppm Count: 91 Average Difference: 0.895 +/- 2.276 ppm DATA CS_STAT_INFO CB RMS: 3.350 ppm Count: 83 Average Difference: -0.587 +/- 3.318 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 84 Average Difference: -0.034 +/- 0.580 ppm