For BMRB entry 19752: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 5.095 -0.329 RESID 2 (N): C 174.930 174.930 174.340 0.590 RESID 2 (N): CA 53.209 53.209 52.812 0.397 RESID 2 (N): CB 39.213 39.213 40.360 -1.147 RESID 3 (A): N 124.643 124.643 122.885 1.758 RESID 3 (A): HA 4.264 4.264 4.640 -0.376 RESID 3 (A): C 177.790 177.790 178.290 -0.500 RESID 3 (A): CA 52.837 52.837 53.672 -0.835 RESID 3 (A): CB 19.240 19.240 20.697 -1.457 RESID 3 (A): H 8.386 8.386 9.336 -0.950 RESID 4 (K): N 120.203 120.203 114.268 5.935 RESID 4 (K): HA 4.223 4.223 4.329 -0.106 RESID 4 (K): C 176.230 176.230 175.006 1.224 RESID 4 (K): CA 56.534 56.534 55.324 1.210 RESID 4 (K): CB 32.811 32.811 34.388 -1.577 RESID 4 (K): H 8.300 8.300 8.842 -0.542 RESID 5 (N): N 119.229 119.229 121.344 -2.115 RESID 5 (N): HA 4.668 4.668 4.637 0.031 RESID 5 (N): C 175.033 175.033 173.791 1.242 RESID 5 (N): CA 53.125 53.125 52.734 0.391 RESID 5 (N): CB 38.777 38.777 37.580 1.197 RESID 5 (N): H 8.320 8.320 7.796 0.524 RESID 6 (Y): N 120.593 120.593 121.179 -0.586 RESID 6 (Y): HA 4.510 4.510 4.772 -0.262 RESID 6 (Y): C 175.554 175.554 173.910 1.644 RESID 6 (Y): CA 58.213 58.213 56.553 1.659 RESID 6 (Y): CB 38.601 38.601 40.289 -1.688 RESID 6 (Y): H 8.087 8.087 7.501 0.586 RESID 7 (M): N 121.477 121.477 121.659 -0.182 RESID 7 (M): HA 4.391 4.391 4.620 -0.229 RESID 7 (M): C 175.609 175.609 174.399 1.210 RESID 7 (M): CA 55.494 55.494 55.814 -0.320 RESID 7 (M): CB 32.970 32.970 34.479 -1.509 RESID 7 (M): H 8.121 8.121 8.661 -0.540 RESID 8 (D): N 121.704 121.704 126.525 -4.821 RESID 8 (D): HA 4.555 4.555 4.805 -0.250 RESID 8 (D): C 176.344 176.344 174.760 1.584 RESID 8 (D): CA 54.471 54.471 54.402 0.069 RESID 8 (D): CB 41.322 41.322 40.643 0.679 RESID 8 (D): H 8.189 8.189 8.488 -0.299 RESID 9 (K): N 122.168 122.168 124.079 -1.911 RESID 9 (K): HA 4.307 4.307 4.576 -0.269 RESID 9 (K): C 177.267 177.267 174.524 2.743 RESID 9 (K): CA 56.622 56.622 56.305 0.317 RESID 9 (K): CB 32.765 32.765 35.674 -2.909 RESID 9 (K): H 8.335 8.335 7.827 0.508 RESID 10 (G): N 109.505 109.505 110.868 -1.363 RESID 10 (G): C 174.568 174.568 175.255 -0.687 RESID 10 (G): CA 45.583 45.583 44.228 1.355 RESID 10 (G): H 8.497 8.497 8.657 -0.160 RESID 11 (T): N 113.312 113.312 116.881 -3.569 RESID 11 (T): HA 4.396 4.396 4.127 0.269 RESID 11 (T): C 174.719 174.719 175.155 -0.436 RESID 11 (T): CA 61.779 61.779 64.376 -2.597 RESID 11 (T): CB 69.963 69.963 69.801 0.162 RESID 11 (T): H 8.081 8.081 8.161 -0.080 RESID 12 (S): N 118.272 118.272 115.525 2.747 RESID 12 (S): HA 4.499 4.499 4.768 -0.269 RESID 12 (S): C 174.766 174.766 173.416 1.350 RESID 12 (S): CA 58.432 58.432 59.637 -1.205 RESID 12 (S): CB 63.986 63.986 65.542 -1.556 RESID 12 (S): H 8.413 8.413 7.684 0.729 RESID 13 (S): N 118.106 118.106 117.518 0.588 RESID 13 (S): HA 4.518 4.518 4.668 -0.150 RESID 13 (S): C 174.674 174.674 173.239 1.435 RESID 13 (S): CA 58.607 58.607 57.732 0.875 RESID 13 (S): CB 63.869 63.869 64.061 -0.192 RESID 13 (S): H 8.414 8.414 8.625 -0.211 RESID 14 (S): N 117.724 117.724 117.008 0.716 RESID 14 (S): HA 4.535 4.535 4.560 -0.025 RESID 14 (S): C 174.743 174.743 175.071 -0.328 RESID 14 (S): CA 58.630 58.630 58.584 0.046 RESID 14 (S): CB 63.798 63.798 63.827 -0.029 RESID 14 (S): H 8.379 8.379 7.790 0.589 RESID 15 (T): N 116.549 116.549 110.056 6.493 RESID 15 (T): HA 4.336 4.336 4.017 0.319 RESID 15 (T): C 174.310 174.310 175.461 -1.151 RESID 15 (T): CA 62.161 62.161 63.856 -1.695 RESID 15 (T): CB 69.603 69.603 67.391 2.212 RESID 15 (T): H 8.195 8.195 8.437 -0.242 RESID 16 (V): N 123.406 123.406 117.487 5.919 RESID 16 (V): HA 4.102 4.102 3.976 0.126 RESID 16 (V): C 175.934 175.934 176.371 -0.437 RESID 16 (V): CA 62.512 62.512 63.513 -1.001 RESID 16 (V): CB 32.738 32.738 32.175 0.563 RESID 16 (V): H 8.121 8.121 7.761 0.360 RESID 17 (V): N 125.445 125.445 117.647 7.798 RESID 17 (V): HA 4.085 4.085 3.994 0.091 RESID 17 (V): C 176.102 176.102 174.515 1.587 RESID 17 (V): CA 62.279 62.279 63.633 -1.354 RESID 17 (V): CB 32.677 32.677 31.185 1.492 RESID 17 (V): H 8.293 8.293 8.003 0.290 RESID 18 (K): N 126.281 126.281 126.271 0.010 RESID 18 (K): HA 4.342 4.342 4.498 -0.156 RESID 18 (K): C 176.138 176.138 174.705 1.433 RESID 18 (K): CA 56.205 56.205 55.453 0.752 RESID 18 (K): CB 33.146 33.146 32.997 0.149 RESID 18 (K): H 8.478 8.478 8.116 0.362 RESID 19 (D): N 121.904 121.904 121.459 0.445 RESID 19 (D): HA 4.564 4.564 4.632 -0.068 RESID 19 (D): C 176.698 176.698 174.971 1.727 RESID 19 (D): CA 54.385 54.385 53.748 0.637 RESID 19 (D): CB 41.223 41.223 42.590 -1.367 RESID 19 (D): H 8.379 8.379 8.090 0.289 RESID 20 (G): N 109.177 109.177 109.550 -0.373 RESID 20 (G): C 174.374 174.374 173.249 1.125 RESID 20 (G): CA 45.638 45.638 45.068 0.570 RESID 20 (G): H 8.390 8.390 7.957 0.433 RESID 21 (K): N 120.814 120.814 119.885 0.929 RESID 21 (K): HA 4.389 4.389 3.948 0.441 RESID 21 (K): C 177.041 177.041 175.200 1.841 RESID 21 (K): CA 56.576 56.576 58.643 -2.067 RESID 21 (K): CB 33.090 33.090 32.020 1.070 RESID 21 (K): H 8.229 8.229 8.851 -0.622 RESID 22 (T): N 115.105 115.105 112.047 3.058 RESID 22 (T): HA 4.393 4.393 4.561 -0.168 RESID 22 (T): C 174.607 174.607 174.314 0.293 RESID 22 (T): CA 61.880 61.880 62.303 -0.423 RESID 22 (T): CB 69.736 69.736 69.578 0.158 RESID 22 (T): H 8.237 8.237 7.994 0.243 RESID 24 (S): HA 4.486 4.486 4.707 -0.221 RESID 24 (S): C 174.299 174.299 175.484 -1.185 RESID 24 (S): CA 58.547 58.547 57.906 0.641 RESID 24 (S): CB 63.787 63.787 63.343 0.444 RESID 25 (A): N 125.891 125.891 125.298 0.593 RESID 25 (A): HA 4.376 4.376 4.282 0.094 RESID 25 (A): C 177.660 177.660 178.327 -0.667 RESID 25 (A): CA 52.629 52.629 54.366 -1.737 RESID 25 (A): CB 19.291 19.291 18.531 0.760 RESID 25 (A): H 8.328 8.328 8.309 0.019 RESID 26 (S): N 115.155 115.155 114.298 0.857 RESID 26 (S): HA 4.486 4.486 4.553 -0.067 RESID 26 (S): C 174.291 174.291 173.415 0.876 RESID 26 (S): CA 58.237 58.237 58.298 -0.061 RESID 26 (S): CB 63.917 63.917 63.047 0.870 RESID 26 (S): H 8.267 8.267 8.487 -0.220 RESID 27 (T): N 118.324 118.324 113.962 4.362 RESID 27 (T): HA 4.627 4.627 4.237 0.390 RESID 27 (T): C 172.782 172.782 172.861 -0.079 RESID 27 (T): CA 59.748 59.748 62.742 -2.994 RESID 27 (T): CB 69.702 69.702 67.462 2.240 RESID 27 (T): H 8.164 8.164 7.459 0.705 RESID 28 (P): HA 4.403 4.403 4.351 0.052 RESID 28 (P): C 176.630 176.630 176.994 -0.364 RESID 28 (P): CA 63.250 63.250 64.411 -1.161 RESID 28 (P): CB 32.165 32.165 31.842 0.323 RESID 29 (A): N 124.263 124.263 118.332 5.931 RESID 29 (A): HA 4.349 4.349 4.095 0.254 RESID 29 (A): C 177.974 177.974 176.881 1.093 RESID 29 (A): CA 52.655 52.655 52.723 -0.068 RESID 29 (A): CB 19.277 19.277 17.261 2.017 RESID 29 (A): H 8.432 8.432 8.027 0.405 RESID 30 (T): N 113.368 113.368 108.921 4.447 RESID 30 (T): HA 4.281 4.281 4.085 0.196 RESID 30 (T): C 174.257 174.257 174.014 0.243 RESID 30 (T): CA 61.656 61.656 63.766 -2.110 RESID 30 (T): CB 69.801 69.801 68.185 1.616 RESID 30 (T): H 8.106 8.106 8.550 -0.444 RESID 31 (R): N 124.700 124.700 121.902 2.798 RESID 31 (R): HA 4.650 4.650 4.782 -0.132 RESID 31 (R): C 174.094 174.094 173.563 0.531 RESID 31 (R): CA 54.051 54.051 52.843 1.208 RESID 31 (R): CB 30.374 30.374 31.100 -0.726 RESID 31 (R): H 8.318 8.318 7.396 0.922 RESID 32 (P): HA 4.499 4.499 4.517 -0.018 RESID 32 (P): C 177.065 177.065 177.539 -0.474 RESID 32 (P): CA 63.060 63.060 62.567 0.493 RESID 32 (P): CB 32.157 32.157 32.732 -0.575 RESID 33 (V): N 120.890 120.890 116.108 4.782 RESID 33 (V): HA 4.208 4.208 4.087 0.121 RESID 33 (V): C 176.668 176.668 175.962 0.706 RESID 33 (V): CA 62.608 62.608 63.717 -1.109 RESID 33 (V): CB 32.747 32.747 31.428 1.319 RESID 33 (V): H 8.447 8.447 8.372 0.075 RESID 34 (T): N 116.709 116.709 108.929 7.780 RESID 34 (T): HA 4.377 4.377 4.364 0.013 RESID 34 (T): C 174.791 174.791 175.770 -0.979 RESID 34 (T): CA 61.700 61.700 62.013 -0.313 RESID 34 (T): CB 69.697 69.697 68.576 1.121 RESID 34 (T): H 8.221 8.221 7.552 0.669 RESID 35 (G): N 111.182 111.182 112.332 -1.150 RESID 35 (G): C 173.940 173.940 174.329 -0.389 RESID 35 (G): CA 45.656 45.656 45.874 -0.218 RESID 35 (G): H 8.376 8.376 7.649 0.727 RESID 36 (S): N 116.779 116.779 119.088 -2.309 RESID 36 (S): HA 4.456 4.456 4.592 -0.136 RESID 36 (S): C 173.880 173.880 173.810 0.070 RESID 36 (S): CA 58.255 58.255 59.009 -0.754 RESID 36 (S): CB 64.195 64.195 63.023 1.172 RESID 36 (S): H 8.456 8.456 8.530 -0.074 RESID 37 (W): N 121.744 121.744 122.205 -0.461 RESID 37 (W): HA 4.528 4.528 4.862 -0.334 RESID 37 (W): C 176.500 176.500 175.362 1.138 RESID 37 (W): CA 58.090 58.090 57.186 0.904 RESID 37 (W): CB 31.007 31.007 30.499 0.508 RESID 37 (W): H 8.171 8.171 7.541 0.630 RESID 38 (K): N 123.158 123.158 121.568 1.590 RESID 38 (K): HA 4.626 4.626 4.736 -0.110 RESID 38 (K): C 172.839 172.839 174.636 -1.797 RESID 38 (K): CA 55.156 55.156 53.884 1.272 RESID 38 (K): CB 36.656 36.656 36.032 0.624 RESID 38 (K): H 8.736 8.736 8.924 -0.188 RESID 39 (K): N 121.526 121.526 124.085 -2.559 RESID 39 (K): HA 4.740 4.740 3.804 0.936 RESID 39 (K): C 177.510 177.510 175.425 2.085 RESID 39 (K): CA 54.316 54.316 55.080 -0.764 RESID 39 (K): CB 33.357 33.357 33.154 0.203 RESID 39 (K): H 8.123 8.123 8.195 -0.072 RESID 40 (N): N 123.988 123.988 122.764 1.224 RESID 40 (N): HA 5.056 5.056 5.060 -0.004 RESID 40 (N): C 177.524 177.524 176.298 1.226 RESID 40 (N): CA 50.840 50.840 52.005 -1.165 RESID 40 (N): CB 39.156 39.156 41.409 -2.253 RESID 40 (N): H 8.583 8.583 8.900 -0.317 RESID 41 (Q): N 116.529 116.529 121.921 -5.392 RESID 41 (Q): HA 4.060 4.060 3.967 0.093 RESID 41 (Q): C 175.829 175.829 176.911 -1.082 RESID 41 (Q): CA 57.761 57.761 58.164 -0.403 RESID 41 (Q): CB 27.947 27.947 28.007 -0.060 RESID 41 (Q): H 8.856 8.856 8.879 -0.023 RESID 42 (Y): N 119.255 119.255 119.421 -0.166 RESID 42 (Y): HA 4.651 4.651 4.453 0.198 RESID 42 (Y): C 175.782 175.782 175.865 -0.083 RESID 42 (Y): CA 57.120 57.120 58.076 -0.956 RESID 42 (Y): CB 38.118 38.118 38.227 -0.109 RESID 42 (Y): H 7.604 7.604 8.528 -0.924 RESID 43 (G): N 106.354 106.354 105.349 1.005 RESID 43 (G): C 173.297 173.297 174.337 -1.040 RESID 43 (G): CA 45.163 45.163 45.108 0.056 RESID 43 (G): H 7.993 7.993 7.844 0.149 RESID 44 (T): N 120.062 120.062 116.769 3.293 RESID 44 (T): HA 4.176 4.176 4.575 -0.399 RESID 44 (T): C 173.969 173.969 173.761 0.208 RESID 44 (T): CA 62.132 62.132 63.746 -1.614 RESID 44 (T): CB 68.989 68.989 69.793 -0.804 RESID 44 (T): H 7.781 7.781 7.589 0.192 RESID 45 (W): N 129.666 129.666 125.086 4.580 RESID 45 (W): HA 5.676 5.676 5.412 0.264 RESID 45 (W): C 175.999 175.999 175.858 0.141 RESID 45 (W): CA 56.606 56.606 56.101 0.505 RESID 45 (W): CB 30.641 30.641 32.070 -1.429 RESID 45 (W): H 8.041 8.041 8.649 -0.608 RESID 46 (Y): N 122.938 122.938 117.378 5.560 RESID 46 (Y): HA 6.338 6.338 6.108 0.230 RESID 46 (Y): C 173.663 173.663 173.656 0.007 RESID 46 (Y): CA 56.307 56.307 55.585 0.722 RESID 46 (Y): CB 44.125 44.125 42.141 1.984 RESID 46 (Y): H 10.329 10.329 9.306 1.023 RESID 47 (K): N 118.986 118.986 118.842 0.144 RESID 47 (K): HA 4.771 4.771 4.950 -0.179 RESID 47 (K): C 172.462 172.462 174.016 -1.554 RESID 47 (K): CA 53.712 53.712 52.476 1.236 RESID 47 (K): CB 34.118 34.118 34.172 -0.054 RESID 47 (K): H 8.923 8.923 9.143 -0.220 RESID 48 (P): HA 4.802 4.802 5.131 -0.329 RESID 48 (P): C 176.747 176.747 176.139 0.608 RESID 48 (P): CA 62.665 62.665 62.667 -0.002 RESID 48 (P): CB 32.039 32.039 31.748 0.291 RESID 49 (E): N 125.285 125.285 125.331 -0.046 RESID 49 (E): HA 3.988 3.988 4.402 -0.414 RESID 49 (E): C 170.927 170.927 174.528 -3.601 RESID 49 (E): CA 57.870 57.870 55.937 1.933 RESID 49 (E): CB 33.230 33.230 32.402 0.828 RESID 49 (E): H 7.771 7.771 8.617 -0.846 RESID 50 (N): N 122.328 122.328 123.338 -1.010 RESID 50 (N): HA 5.398 5.398 5.628 -0.230 RESID 50 (N): C 173.648 173.648 174.366 -0.718 RESID 50 (N): CA 51.686 51.686 52.922 -1.236 RESID 50 (N): CB 39.646 39.646 39.427 0.219 RESID 50 (N): H 8.148 8.148 8.612 -0.464 RESID 51 (A): N 126.527 126.527 126.647 -0.120 RESID 51 (A): HA 4.453 4.453 4.534 -0.081 RESID 51 (A): C 172.872 172.872 174.600 -1.728 RESID 51 (A): CA 51.597 51.597 50.902 0.695 RESID 51 (A): CB 19.670 19.670 22.557 -2.887 RESID 51 (A): H 7.085 7.085 7.681 -0.596 RESID 52 (T): N 112.831 112.831 114.244 -1.413 RESID 52 (T): HA 5.167 5.167 5.201 -0.034 RESID 52 (T): C 172.852 172.852 173.143 -0.291 RESID 52 (T): CA 62.232 62.232 61.019 1.213 RESID 52 (T): CB 71.068 71.068 71.184 -0.117 RESID 52 (T): H 8.036 8.036 8.270 -0.234 RESID 53 (F): N 127.883 127.883 126.568 1.315 RESID 53 (F): HA 5.323 5.323 5.188 0.135 RESID 53 (F): C 172.928 172.928 172.834 0.094 RESID 53 (F): CA 55.275 55.275 56.231 -0.956 RESID 53 (F): CB 43.205 43.205 43.073 0.132 RESID 53 (F): H 9.714 9.714 9.448 0.266 RESID 54 (V): N 127.284 127.284 128.515 -1.231 RESID 54 (V): HA 4.320 4.320 4.433 -0.113 RESID 54 (V): C 175.842 175.842 174.055 1.787 RESID 54 (V): CA 60.152 60.152 60.646 -0.494 RESID 54 (V): CB 31.738 31.738 32.116 -0.378 RESID 54 (V): H 8.583 8.583 8.920 -0.337 RESID 55 (N): N 125.723 125.723 125.681 0.042 RESID 55 (N): HA 4.160 4.160 4.099 0.061 RESID 55 (N): C 176.333 176.333 174.331 2.002 RESID 55 (N): CA 53.589 53.589 53.077 0.512 RESID 55 (N): CB 38.645 38.645 39.850 -1.205 RESID 55 (N): H 8.970 8.970 8.550 0.420 RESID 56 (G): N 114.389 114.389 111.818 2.571 RESID 56 (G): C 173.882 173.882 173.777 0.105 RESID 56 (G): CA 44.676 44.676 45.207 -0.531 RESID 56 (G): H 8.360 8.360 7.939 0.421 RESID 57 (N): N 115.511 115.511 116.311 -0.800 RESID 57 (N): HA 4.511 4.511 4.540 -0.029 RESID 57 (N): C 174.741 174.741 173.833 0.908 RESID 57 (N): CA 54.213 54.213 55.068 -0.855 RESID 57 (N): CB 38.629 38.629 38.148 0.481 RESID 57 (N): H 8.149 8.149 8.848 -0.699 RESID 58 (Q): N 118.128 118.128 117.194 0.934 RESID 58 (Q): HA 4.960 4.960 4.735 0.225 RESID 58 (Q): C 172.603 172.603 172.831 -0.228 RESID 58 (Q): CA 52.633 52.633 53.530 -0.897 RESID 58 (Q): CB 30.568 30.568 30.993 -0.425 RESID 58 (Q): H 7.702 7.702 7.972 -0.270 RESID 59 (P): HA 4.940 4.940 4.642 0.298 RESID 59 (P): C 176.506 176.506 176.014 0.492 RESID 59 (P): CA 62.256 62.256 62.682 -0.426 RESID 59 (P): CB 32.660 32.660 32.245 0.415 RESID 60 (I): N 120.974 120.974 125.187 -4.213 RESID 60 (I): HA 4.274 4.274 4.298 -0.024 RESID 60 (I): C 175.190 175.190 174.769 0.421 RESID 60 (I): CA 60.687 60.687 60.257 0.430 RESID 60 (I): CB 42.745 42.745 40.779 1.966 RESID 60 (I): H 8.126 8.126 8.865 -0.739 RESID 61 (V): N 128.224 128.224 128.536 -0.312 RESID 61 (V): HA 4.113 4.113 4.198 -0.085 RESID 61 (V): C 175.973 175.973 175.321 0.652 RESID 61 (V): CA 64.276 64.276 61.830 2.446 RESID 61 (V): CB 31.930 31.930 32.314 -0.384 RESID 61 (V): H 8.421 8.421 8.665 -0.244 RESID 62 (T): N 118.454 118.454 122.808 -4.354 RESID 62 (T): HA 5.021 5.021 4.755 0.266 RESID 62 (T): C 174.936 174.936 173.952 0.984 RESID 62 (T): CA 61.286 61.286 60.757 0.529 RESID 62 (T): CB 71.133 71.133 71.529 -0.396 RESID 62 (T): H 7.989 7.989 9.054 -1.065 RESID 63 (R): N 118.225 118.225 119.004 -0.779 RESID 63 (R): HA 5.429 5.429 5.422 0.007 RESID 63 (R): C 175.607 175.607 175.113 0.494 RESID 63 (R): CA 52.647 52.647 53.420 -0.773 RESID 63 (R): CB 33.603 33.603 33.248 0.355 RESID 63 (R): H 9.336 9.336 9.098 0.238 RESID 64 (I): N 119.746 119.746 120.646 -0.900 RESID 64 (I): HA 4.465 4.465 4.531 -0.066 RESID 64 (I): C 179.206 179.206 177.442 1.764 RESID 64 (I): CA 60.189 60.189 60.542 -0.353 RESID 64 (I): CB 38.248 38.248 39.548 -1.300 RESID 64 (I): H 8.741 8.741 8.579 0.162 RESID 65 (G): N 116.059 116.059 117.261 -1.202 RESID 65 (G): C 174.185 174.185 173.773 0.412 RESID 65 (G): CA 47.671 47.671 46.181 1.490 RESID 65 (G): H 9.316 9.316 9.363 -0.047 RESID 66 (S): N 114.840 114.840 115.140 -0.300 RESID 66 (S): HA 4.160 4.160 4.461 -0.301 RESID 66 (S): C 170.281 170.281 171.313 -1.032 RESID 66 (S): CA 56.207 56.207 56.016 0.191 RESID 66 (S): CB 63.737 63.737 65.553 -1.816 RESID 66 (S): H 7.412 7.412 7.228 0.184 RESID 67 (P): HA 2.639 2.639 3.799 -1.160 RESID 67 (P): C 170.030 170.030 174.201 -4.171 RESID 67 (P): CA 59.670 59.670 61.371 -1.701 RESID 67 (P): CB 25.910 25.910 31.245 -5.335 RESID 68 (F): N 111.778 111.778 117.212 -5.434 RESID 68 (F): HA 4.493 4.493 4.315 0.178 RESID 68 (F): C 177.055 177.055 176.297 0.758 RESID 68 (F): CA 55.628 55.628 56.165 -0.537 RESID 68 (F): CB 43.358 43.358 41.408 1.950 RESID 68 (F): H 6.610 6.610 7.094 -0.484 RESID 69 (L): N 119.491 119.491 121.587 -2.096 RESID 69 (L): HA 4.313 4.313 4.487 -0.174 RESID 69 (L): C 176.326 176.326 176.983 -0.657 RESID 69 (L): CA 56.231 56.231 56.766 -0.535 RESID 69 (L): CB 40.870 40.870 41.888 -1.018 RESID 69 (L): H 8.388 8.388 8.448 -0.060 RESID 70 (N): N 112.229 112.229 114.622 -2.393 RESID 70 (N): HA 4.842 4.842 4.761 0.081 RESID 70 (N): C 175.620 175.620 174.319 1.301 RESID 70 (N): CA 51.668 51.668 52.237 -0.569 RESID 70 (N): CB 37.653 37.653 38.876 -1.223 RESID 70 (N): H 7.675 7.675 8.166 -0.491 RESID 71 (A): N 123.955 123.955 123.801 0.154 RESID 71 (A): HA 4.559 4.559 4.598 -0.039 RESID 71 (A): C 174.274 174.274 175.657 -1.383 RESID 71 (A): CA 51.470 51.470 50.533 0.937 RESID 71 (A): CB 17.843 17.843 18.206 -0.363 RESID 71 (A): H 7.152 7.152 7.237 -0.085 RESID 72 (P): HA 4.413 4.413 4.351 0.062 RESID 72 (P): C 176.342 176.342 175.814 0.528 RESID 72 (P): CA 63.119 63.119 63.722 -0.603 RESID 72 (P): CB 32.156 32.156 31.702 0.454 RESID 73 (V): N 121.078 121.078 118.588 2.490 RESID 73 (V): HA 4.284 4.284 4.588 -0.304 RESID 73 (V): C 177.864 177.864 177.157 0.707 RESID 73 (V): CA 63.277 63.277 59.936 3.341 RESID 73 (V): CB 32.724 32.724 34.562 -1.838 RESID 73 (V): H 8.328 8.328 8.097 0.231 RESID 74 (G): N 114.118 114.118 108.274 5.844 RESID 74 (G): C 173.963 173.963 173.831 0.132 RESID 74 (G): CA 44.785 44.785 44.727 0.058 RESID 74 (G): H 8.781 8.781 8.856 -0.075 RESID 75 (G): N 107.324 107.324 109.495 -2.171 RESID 75 (G): C 173.460 173.460 172.192 1.268 RESID 75 (G): CA 43.748 43.748 44.510 -0.762 RESID 75 (G): H 7.278 7.278 7.765 -0.487 RESID 76 (N): N 119.682 119.682 123.662 -3.980 RESID 76 (N): HA 5.422 5.422 4.944 0.478 RESID 76 (N): C 175.760 175.760 174.587 1.173 RESID 76 (N): CA 52.277 52.277 52.888 -0.611 RESID 76 (N): CB 39.213 39.213 41.382 -2.169 RESID 76 (N): H 8.797 8.797 8.706 0.091 RESID 77 (L): N 129.545 129.545 128.482 1.063 RESID 77 (L): HA 4.871 4.871 4.906 -0.035 RESID 77 (L): C 174.374 174.374 174.346 0.028 RESID 77 (L): CA 52.214 52.214 51.288 0.926 RESID 77 (L): CB 43.071 43.071 43.774 -0.703 RESID 77 (L): H 10.083 10.083 9.174 0.909 RESID 78 (P): HA 4.329 4.329 4.575 -0.246 RESID 78 (P): C 177.553 177.553 175.857 1.696 RESID 78 (P): CA 62.581 62.581 61.970 0.611 RESID 78 (P): CB 32.721 32.721 33.047 -0.326 RESID 79 (A): N 125.294 125.294 121.826 3.468 RESID 79 (A): HA 4.260 4.260 4.026 0.234 RESID 79 (A): C 179.984 179.984 178.228 1.756 RESID 79 (A): CA 53.178 53.178 52.347 0.831 RESID 79 (A): CB 18.246 18.246 19.291 -1.045 RESID 79 (A): H 8.585 8.585 8.020 0.565 RESID 80 (G): N 110.970 110.970 108.534 2.436 RESID 80 (G): C 173.499 173.499 173.676 -0.177 RESID 80 (G): CA 45.954 45.954 44.968 0.986 RESID 80 (G): H 8.004 8.004 8.830 -0.826 RESID 81 (A): N 122.249 122.249 122.966 -0.717 RESID 81 (A): HA 4.251 4.251 4.634 -0.383 RESID 81 (A): C 175.709 175.709 175.996 -0.287 RESID 81 (A): CA 52.765 52.765 51.161 1.604 RESID 81 (A): CB 20.853 20.853 20.117 0.736 RESID 81 (A): H 7.363 7.363 7.437 -0.074 RESID 82 (T): N 114.980 114.980 121.564 -6.584 RESID 82 (T): HA 5.171 5.171 4.691 0.480 RESID 82 (T): C 174.618 174.618 173.707 0.911 RESID 82 (T): CA 62.118 62.118 62.535 -0.417 RESID 82 (T): CB 70.555 70.555 68.826 1.729 RESID 82 (T): H 8.181 8.181 8.626 -0.445 RESID 83 (I): N 127.480 127.480 129.678 -2.198 RESID 83 (I): HA 4.404 4.404 4.325 0.079 RESID 83 (I): C 173.926 173.926 174.268 -0.342 RESID 83 (I): CA 58.339 58.339 59.043 -0.704 RESID 83 (I): CB 42.228 42.228 39.351 2.877 RESID 83 (I): H 9.627 9.627 9.300 0.327 RESID 84 (V): N 128.246 128.246 130.056 -1.810 RESID 84 (V): HA 4.673 4.673 4.435 0.238 RESID 84 (V): C 175.501 175.501 174.824 0.677 RESID 84 (V): CA 62.135 62.135 60.715 1.420 RESID 84 (V): CB 31.656 31.656 32.486 -0.830 RESID 84 (V): H 8.059 8.059 8.663 -0.604 RESID 85 (Y): N 126.862 126.862 125.980 0.882 RESID 85 (Y): HA 5.425 5.425 4.834 0.591 RESID 85 (Y): C 174.273 174.273 174.403 -0.130 RESID 85 (Y): CA 55.811 55.811 55.729 0.082 RESID 85 (Y): CB 42.276 42.276 40.189 2.087 RESID 85 (Y): H 8.840 8.840 8.010 0.830 RESID 86 (D): N 115.086 115.086 116.833 -1.747 RESID 86 (D): HA 5.468 5.468 4.869 0.599 RESID 86 (D): C 177.943 177.943 175.832 2.111 RESID 86 (D): CA 54.203 54.203 54.221 -0.018 RESID 86 (D): CB 43.575 43.575 43.258 0.317 RESID 86 (D): H 8.843 8.843 8.547 0.296 RESID 87 (E): N 124.208 124.208 121.174 3.034 RESID 87 (E): HA 5.115 5.115 5.233 -0.118 RESID 87 (E): C 173.613 173.613 174.313 -0.700 RESID 87 (E): CA 55.772 55.772 55.559 0.213 RESID 87 (E): CB 35.507 35.507 33.037 2.470 RESID 87 (E): H 8.121 8.121 7.850 0.271 RESID 88 (V): N 121.754 121.754 127.437 -5.683 RESID 88 (V): HA 5.714 5.714 4.648 1.066 RESID 88 (V): C 175.480 175.480 174.861 0.619 RESID 88 (V): CA 59.770 59.770 61.593 -1.823 RESID 88 (V): CB 35.644 35.644 33.435 2.209 RESID 88 (V): H 8.822 8.822 9.027 -0.205 RESID 89 (C): N 118.234 118.234 125.012 -6.778 RESID 89 (C): HA 6.299 6.299 6.224 0.075 RESID 89 (C): C 174.126 174.126 173.648 0.478 RESID 89 (C): CA 56.085 56.085 55.439 0.646 RESID 89 (C): CB 33.104 33.104 31.873 1.231 RESID 89 (C): H 9.404 9.404 9.672 -0.268 RESID 90 (I): N 122.085 122.085 122.347 -0.262 RESID 90 (I): HA 5.233 5.233 4.605 0.628 RESID 90 (I): C 176.210 176.210 174.603 1.607 RESID 90 (I): CA 61.559 61.559 60.813 0.746 RESID 90 (I): CB 41.489 41.489 39.406 2.083 RESID 90 (I): H 9.773 9.773 9.392 0.381 RESID 91 (Q): N 125.884 125.884 128.620 -2.736 RESID 91 (Q): HA 4.619 4.619 4.744 -0.125 RESID 91 (Q): C 176.019 176.019 174.294 1.725 RESID 91 (Q): CA 55.222 55.222 53.627 1.595 RESID 91 (Q): CB 31.193 31.193 30.767 0.426 RESID 91 (Q): H 8.910 8.910 8.511 0.399 RESID 92 (A): N 131.300 131.300 131.275 0.025 RESID 92 (A): HA 4.524 4.524 4.093 0.431 RESID 92 (A): C 178.514 178.514 177.157 1.357 RESID 92 (A): CA 53.466 53.466 53.790 -0.324 RESID 92 (A): CB 18.269 18.269 18.635 -0.366 RESID 92 (A): H 9.888 9.888 9.129 0.759 RESID 93 (G): N 107.622 107.622 112.374 -4.752 RESID 93 (G): C 174.796 174.796 173.556 1.240 RESID 93 (G): CA 46.470 46.470 45.177 1.293 RESID 93 (G): H 9.675 9.675 8.473 1.202 RESID 94 (H): N 118.233 118.233 119.500 -1.267 RESID 94 (H): HA 4.826 4.826 5.251 -0.425 RESID 94 (H): C 173.575 173.575 172.830 0.745 RESID 94 (H): CA 56.220 56.220 55.590 0.630 RESID 94 (H): CB 31.733 31.733 34.327 -2.594 RESID 94 (H): H 8.337 8.337 8.563 -0.226 RESID 95 (I): N 118.964 118.964 120.676 -1.712 RESID 95 (I): HA 5.211 5.211 4.581 0.630 RESID 95 (I): C 174.555 174.555 173.734 0.821 RESID 95 (I): CA 60.982 60.982 59.895 1.087 RESID 95 (I): CB 38.783 38.783 40.690 -1.907 RESID 95 (I): H 8.116 8.116 8.126 -0.010 RESID 96 (W): N 127.092 127.092 128.475 -1.383 RESID 96 (W): HA 5.477 5.477 5.688 -0.211 RESID 96 (W): C 176.216 176.216 176.669 -0.453 RESID 96 (W): CA 54.243 54.243 54.950 -0.707 RESID 96 (W): CB 31.768 31.768 31.997 -0.229 RESID 96 (W): H 9.869 9.869 9.313 0.556 RESID 97 (I): N 113.283 113.283 120.347 -7.064 RESID 97 (I): HA 5.472 5.472 5.124 0.348 RESID 97 (I): C 175.278 175.278 175.264 0.014 RESID 97 (I): CA 59.184 59.184 59.083 0.101 RESID 97 (I): CB 39.649 39.649 39.292 0.357 RESID 97 (I): H 8.893 8.893 9.019 -0.126 RESID 98 (G): N 109.684 109.684 113.640 -3.956 RESID 98 (G): C 172.048 172.048 172.376 -0.328 RESID 98 (G): CA 45.120 45.120 43.598 1.522 RESID 98 (G): H 9.043 9.043 9.093 -0.050 RESID 99 (Y): N 117.809 117.809 121.717 -3.908 RESID 99 (Y): HA 4.908 4.908 5.176 -0.268 RESID 99 (Y): C 172.626 172.626 173.213 -0.587 RESID 99 (Y): CA 56.259 56.259 55.017 1.242 RESID 99 (Y): CB 40.147 40.147 41.194 -1.047 RESID 99 (Y): H 8.434 8.434 8.662 -0.228 RESID 100 (N): N 117.139 117.139 118.758 -1.619 RESID 100 (N): HA 5.286 5.286 5.467 -0.181 RESID 100 (N): C 175.315 175.315 174.299 1.016 RESID 100 (N): CA 51.986 51.986 50.957 1.029 RESID 100 (N): CB 39.375 39.375 40.236 -0.861 RESID 100 (N): H 8.844 8.844 8.523 0.321 RESID 101 (A): N 126.218 126.218 125.293 0.925 RESID 101 (A): HA 4.637 4.637 4.785 -0.148 RESID 101 (A): C 179.095 179.095 178.017 1.078 RESID 101 (A): CA 51.212 51.212 50.610 0.602 RESID 101 (A): CB 20.642 20.642 19.944 0.699 RESID 101 (A): H 8.870 8.870 8.500 0.370 RESID 102 (Y): N 121.067 121.067 117.255 3.812 RESID 102 (Y): HA 4.339 4.339 4.332 0.007 RESID 102 (Y): C 175.986 175.986 176.317 -0.331 RESID 102 (Y): CA 60.144 60.144 60.035 0.110 RESID 102 (Y): CB 37.653 37.653 37.943 -0.290 RESID 102 (Y): H 8.720 8.720 8.668 0.052 RESID 103 (N): N 115.289 115.289 118.964 -3.675 RESID 103 (N): HA 4.412 4.412 4.600 -0.188 RESID 103 (N): C 175.963 175.963 176.296 -0.333 RESID 103 (N): CA 52.246 52.246 52.669 -0.423 RESID 103 (N): CB 37.245 37.245 38.886 -1.641 RESID 103 (N): H 7.490 7.490 7.809 -0.319 RESID 104 (G): N 107.204 107.204 107.258 -0.054 RESID 104 (G): C 174.620 174.620 173.362 1.258 RESID 104 (G): CA 45.128 45.128 45.334 -0.206 RESID 104 (G): H 8.020 8.020 8.277 -0.257 RESID 105 (N): N 118.581 118.581 116.432 2.149 RESID 105 (N): HA 4.576 4.576 4.622 -0.046 RESID 105 (N): C 173.805 173.805 174.105 -0.300 RESID 105 (N): CA 53.030 53.030 51.792 1.238 RESID 105 (N): CB 38.984 38.984 39.067 -0.083 RESID 105 (N): H 7.703 7.703 7.684 0.019 RESID 106 (R): N 123.191 123.191 122.012 1.179 RESID 106 (R): HA 4.564 4.564 4.691 -0.127 RESID 106 (R): C 174.360 174.360 175.152 -0.792 RESID 106 (R): CA 54.662 54.662 55.290 -0.628 RESID 106 (R): CB 30.607 30.607 30.259 0.347 RESID 106 (R): H 8.635 8.635 8.583 0.052 RESID 107 (V): N 128.482 128.482 126.253 2.229 RESID 107 (V): HA 4.553 4.553 4.551 0.002 RESID 107 (V): C 172.290 172.290 173.766 -1.476 RESID 107 (V): CA 60.684 60.684 60.839 -0.155 RESID 107 (V): CB 34.477 34.477 33.874 0.603 RESID 107 (V): H 8.668 8.668 8.751 -0.083 RESID 108 (Y): N 119.055 119.055 124.377 -5.322 RESID 108 (Y): HA 5.493 5.493 5.695 -0.202 RESID 108 (Y): C 175.215 175.215 175.083 0.132 RESID 108 (Y): CA 56.572 56.572 56.084 0.488 RESID 108 (Y): CB 42.435 42.435 41.931 0.504 RESID 108 (Y): H 8.944 8.944 9.347 -0.403 RESID 109 (C): N 124.377 124.377 121.740 2.637 RESID 109 (C): HA 5.445 5.445 5.068 0.377 RESID 109 (C): C 171.899 171.899 173.375 -1.476 RESID 109 (C): CA 54.165 54.165 55.335 -1.170 RESID 109 (C): CB 29.803 29.803 31.239 -1.436 RESID 109 (C): H 9.675 9.675 8.988 0.687 RESID 110 (P): HA 4.179 4.179 3.064 1.115 RESID 110 (P): C 175.490 175.490 176.931 -1.441 RESID 110 (P): CA 62.598 62.598 63.786 -1.188 RESID 110 (P): CB 29.456 29.456 30.860 -1.404 RESID 111 (V): N 109.293 109.293 112.225 -2.932 RESID 111 (V): HA 4.409 4.409 3.466 0.943 RESID 111 (V): C 173.598 173.598 174.517 -0.919 RESID 111 (V): CA 61.093 61.093 65.057 -3.964 RESID 111 (V): CB 33.521 33.521 30.183 3.338 RESID 111 (V): H 8.382 8.382 7.366 1.016 RESID 112 (R): N 110.825 110.825 115.051 -4.226 RESID 112 (R): HA 3.158 3.158 4.761 -1.603 RESID 112 (R): C 175.480 175.480 175.225 0.255 RESID 112 (R): CA 54.449 54.449 53.964 0.485 RESID 112 (R): CB 32.146 32.146 33.326 -1.180 RESID 112 (R): H 6.735 6.735 7.942 -1.207 RESID 113 (T): N 111.002 111.002 118.158 -7.156 RESID 113 (T): HA 4.238 4.238 4.575 -0.337 RESID 113 (T): C 174.123 174.123 174.193 -0.070 RESID 113 (T): CA 62.468 62.468 64.872 -2.404 RESID 113 (T): CB 70.502 70.502 69.108 1.394 RESID 113 (T): H 8.898 8.898 7.984 0.914 RESID 114 (C): N 119.522 119.522 124.996 -5.474 RESID 114 (C): HA 4.515 4.515 5.399 -0.884 RESID 114 (C): C 172.669 172.669 173.111 -0.442 RESID 114 (C): CA 59.617 59.617 58.002 1.615 RESID 114 (C): CB 29.545 29.545 31.569 -2.024 RESID 114 (C): H 7.936 7.936 8.201 -0.265 RESID 115 (Q): N 129.342 129.342 121.416 7.926 RESID 115 (Q): HA 4.628 4.628 4.841 -0.213 RESID 115 (Q): C 175.456 175.456 175.623 -0.167 RESID 115 (Q): CA 54.242 54.242 53.828 0.414 RESID 115 (Q): CB 31.176 31.176 32.506 -1.330 RESID 115 (Q): H 7.963 7.963 9.039 -1.076 RESID 116 (G): N 112.311 112.311 107.879 4.432 RESID 116 (G): C 171.907 171.907 172.318 -0.411 RESID 116 (G): CA 44.217 44.217 44.752 -0.535 RESID 116 (G): H 8.591 8.591 8.301 0.290 RESID 117 (V): N 110.113 110.113 114.219 -4.106 RESID 117 (V): HA 4.138 4.138 4.506 -0.368 RESID 117 (V): C 171.857 171.857 173.078 -1.221 RESID 117 (V): CA 57.957 57.957 57.895 0.062 RESID 117 (V): CB 32.549 32.549 34.562 -2.013 RESID 117 (V): H 7.745 7.745 7.664 0.081 RESID 118 (P): HA 4.496 4.496 3.846 0.650 RESID 118 (P): CA 61.490 61.490 62.232 -0.742 RESID 118 (P): CB 29.760 29.760 30.804 -1.044 RESID 119 (P): HA 4.376 4.376 4.220 0.156 RESID 119 (P): C 176.006 176.006 176.118 -0.112 RESID 119 (P): CA 64.156 64.156 63.578 0.578 RESID 119 (P): CB 34.035 34.035 32.874 1.161 RESID 120 (N): N 124.472 124.472 119.031 5.441 RESID 120 (N): HA 4.904 4.904 4.587 0.317 RESID 120 (N): C 172.963 172.963 173.973 -1.010 RESID 120 (N): CA 53.115 53.115 52.712 0.403 RESID 120 (N): CB 39.227 39.227 38.174 1.053 RESID 120 (N): H 8.414 8.414 7.837 0.577 RESID 121 (H): N 120.276 120.276 119.395 0.881 RESID 121 (H): HA 4.427 4.427 5.177 -0.750 RESID 121 (H): C 174.788 174.788 174.549 0.239 RESID 121 (H): CA 55.700 55.700 53.653 2.047 RESID 121 (H): CB 30.708 30.708 30.824 -0.116 RESID 121 (H): H 8.591 8.591 7.623 0.968 RESID 122 (I): N 120.474 120.474 125.242 -4.768 RESID 122 (I): HA 4.345 4.345 4.431 -0.086 RESID 122 (I): C 174.718 174.718 174.286 0.432 RESID 122 (I): CA 58.130 58.130 58.648 -0.518 RESID 122 (I): CB 39.770 39.770 37.995 1.775 RESID 122 (I): H 8.883 8.883 9.105 -0.222 RESID 123 (P): HA 4.496 4.496 5.391 -0.895 RESID 123 (P): C 177.104 177.104 176.408 0.696 RESID 123 (P): CA 62.607 62.607 61.823 0.784 RESID 123 (P): CB 32.529 32.529 32.617 -0.088 RESID 124 (G): N 111.030 111.030 107.445 3.585 RESID 124 (G): C 173.906 173.906 173.162 0.744 RESID 124 (G): CA 43.117 43.117 44.775 -1.658 RESID 124 (G): H 8.553 8.553 8.319 0.234 RESID 125 (V): N 121.916 121.916 123.162 -1.246 RESID 125 (V): HA 3.920 3.920 3.844 0.076 RESID 125 (V): C 176.148 176.148 174.721 1.427 RESID 125 (V): CA 63.638 63.638 62.322 1.316 RESID 125 (V): CB 32.118 32.118 32.151 -0.034 RESID 125 (V): H 8.493 8.493 7.993 0.500 RESID 126 (A): N 127.872 127.872 129.522 -1.650 RESID 126 (A): HA 4.490 4.490 4.424 0.066 RESID 126 (A): C 179.447 179.447 176.593 2.854 RESID 126 (A): CA 52.669 52.669 50.872 1.797 RESID 126 (A): CB 20.628 20.628 20.870 -0.242 RESID 126 (A): H 8.835 8.835 8.196 0.639 RESID 127 (W): N 121.928 121.928 122.576 -0.648 RESID 127 (W): HA 5.113 5.113 4.871 0.242 RESID 127 (W): C 174.684 174.684 175.026 -0.342 RESID 127 (W): CA 55.629 55.629 55.842 -0.213 RESID 127 (W): CB 28.154 28.154 30.642 -2.488 RESID 127 (W): H 8.555 8.555 9.042 -0.487 RESID 128 (G): N 103.981 103.981 105.968 -1.987 RESID 128 (G): C 171.694 171.694 172.677 -0.983 RESID 128 (G): CA 45.689 45.689 44.951 0.738 RESID 128 (G): H 7.280 7.280 7.622 -0.342 RESID 129 (V): N 119.078 119.078 121.654 -2.576 RESID 129 (V): HA 4.343 4.343 4.428 -0.085 RESID 129 (V): C 173.255 173.255 174.554 -1.299 RESID 129 (V): CA 60.661 60.661 60.251 0.410 RESID 129 (V): CB 35.551 35.551 32.615 2.936 RESID 129 (V): H 8.274 8.274 8.001 0.273 RESID 130 (F): N 122.633 122.633 127.977 -5.344 RESID 130 (F): HA 5.544 5.544 4.821 0.723 RESID 130 (F): C 175.771 175.771 175.742 0.029 RESID 130 (F): CA 57.176 57.176 58.987 -1.811 RESID 130 (F): CB 40.670 40.670 40.224 0.446 RESID 130 (F): H 8.464 8.464 8.851 -0.387 N HA C CA CB H RESID 3 (A): 1.758 -0.376 -0.500 -0.835 -1.457 -0.950 RESID 4 (K): 5.935 -0.106 1.224 1.210 -1.577 -0.542 RESID 5 (N): -2.115 0.031 1.242 0.391 1.197 0.524 RESID 6 (Y): -0.586 -0.262 1.644 1.659 -1.688 0.586 RESID 7 (M): -0.182 -0.229 1.210 -0.320 -1.509 -0.540 RESID 8 (D): -4.821 -0.250 1.584 0.069 0.679 -0.299 RESID 9 (K): -1.911 -0.269 2.743 0.317 -2.909 0.508 RESID 10 (G): -1.363 ----- -0.687 1.355 ----- -0.160 RESID 11 (T): -3.569 0.269 -0.436 -2.597 0.162 -0.080 RESID 12 (S): 2.747 -0.269 1.350 -1.205 -1.556 0.729 RESID 13 (S): 0.588 -0.150 1.435 0.875 -0.192 -0.211 RESID 14 (S): 0.716 -0.025 -0.328 0.046 -0.029 0.589 RESID 15 (T): 6.493 0.319 -1.151 -1.695 2.212 -0.242 RESID 16 (V): 5.919 0.126 -0.437 -1.001 0.563 0.360 RESID 17 (V): 7.798 0.091 1.587 -1.354 1.492 0.290 RESID 18 (K): 0.010 -0.156 1.433 0.752 0.149 0.362 RESID 19 (D): 0.445 -0.068 1.727 0.637 -1.367 0.289 RESID 20 (G): -0.373 ----- 1.125 0.570 ----- 0.433 RESID 21 (K): 0.929 0.441 1.841 -2.067 1.070 -0.622 RESID 22 (T): 3.058 -0.168 0.293 -0.423 0.158 0.243 RESID 24 (S): ----- -0.221 -1.185 0.641 0.444 ----- RESID 25 (A): 0.593 0.094 -0.667 -1.737 0.760 0.019 RESID 26 (S): 0.857 -0.067 0.876 -0.061 0.870 -0.220 RESID 27 (T): 4.362 0.390 -0.079 -2.994 2.240 0.705 RESID 28 (P): ----- 0.052 -0.364 -1.161 0.323 ----- RESID 29 (A): 5.931 0.254 1.093 -0.068 2.017 0.405 RESID 30 (T): 4.447 0.196 0.243 -2.110 1.616 -0.444 RESID 31 (R): 2.798 -0.132 0.531 1.208 -0.726 0.922 RESID 32 (P): ----- -0.018 -0.474 0.493 -0.575 ----- RESID 33 (V): 4.782 0.121 0.706 -1.109 1.319 0.075 RESID 34 (T): 7.780 0.013 -0.979 -0.313 1.121 0.669 RESID 35 (G): -1.150 ----- -0.389 -0.218 ----- 0.727 RESID 36 (S): -2.309 -0.136 0.070 -0.754 1.172 -0.074 RESID 37 (W): -0.461 -0.334 1.138 0.904 0.508 0.630 RESID 38 (K): 1.590 -0.110 -1.797 1.272 0.624 -0.188 RESID 39 (K): -2.559 0.936 2.085 -0.764 0.203 -0.072 RESID 40 (N): 1.224 -0.004 1.226 -1.165 -2.253 -0.317 RESID 41 (Q): -5.392 0.093 -1.082 -0.403 -0.060 -0.023 RESID 42 (Y): -0.166 0.198 -0.083 -0.956 -0.109 -0.924 RESID 43 (G): 1.005 ----- -1.040 0.056 ----- 0.149 RESID 44 (T): 3.293 -0.399 0.208 -1.614 -0.804 0.192 RESID 45 (W): 4.580 0.264 0.141 0.505 -1.429 -0.608 RESID 46 (Y): 5.560 0.230 0.007 0.722 1.984 1.023 RESID 47 (K): 0.144 -0.179 -1.554 1.236 -0.054 -0.220 RESID 48 (P): ----- -0.329 0.608 -0.002 0.291 ----- RESID 49 (E): -0.046 -0.414 -3.601 1.933 0.828 -0.846 RESID 50 (N): -1.010 -0.230 -0.718 -1.236 0.219 -0.464 RESID 51 (A): -0.120 -0.081 -1.728 0.695 -2.887 -0.596 RESID 52 (T): -1.413 -0.034 -0.291 1.213 -0.117 -0.234 RESID 53 (F): 1.315 0.135 0.094 -0.956 0.132 0.266 RESID 54 (V): -1.231 -0.113 1.787 -0.494 -0.378 -0.337 RESID 55 (N): 0.042 0.061 2.002 0.512 -1.205 0.420 RESID 56 (G): 2.571 ----- 0.105 -0.531 ----- 0.421 RESID 57 (N): -0.800 -0.029 0.908 -0.855 0.481 -0.699 RESID 58 (Q): 0.934 0.225 -0.228 -0.897 -0.425 -0.270 RESID 59 (P): ----- 0.298 0.492 -0.426 0.415 ----- RESID 60 (I): -4.213 -0.024 0.421 0.430 1.966 -0.739 RESID 61 (V): -0.312 -0.085 0.652 2.446 -0.384 -0.244 RESID 62 (T): -4.354 0.266 0.984 0.529 -0.396 -1.065 RESID 63 (R): -0.779 0.007 0.494 -0.773 0.355 0.238 RESID 64 (I): -0.900 -0.066 1.764 -0.353 -1.300 0.162 RESID 65 (G): -1.202 ----- 0.412 1.490 ----- -0.047 RESID 66 (S): -0.300 -0.301 -1.032 0.191 -1.816 0.184 RESID 67 (P): ----- -1.160 -4.171 -1.701 -5.335 ----- RESID 68 (F): -5.434 0.178 0.758 -0.537 1.950 -0.484 RESID 69 (L): -2.096 -0.174 -0.657 -0.535 -1.018 -0.060 RESID 70 (N): -2.393 0.081 1.301 -0.569 -1.223 -0.491 RESID 71 (A): 0.154 -0.039 -1.383 0.937 -0.363 -0.085 RESID 72 (P): ----- 0.062 0.528 -0.603 0.454 ----- RESID 73 (V): 2.490 -0.304 0.707 3.341 -1.838 0.231 RESID 74 (G): 5.844 ----- 0.132 0.058 ----- -0.075 RESID 75 (G): -2.171 ----- 1.268 -0.762 ----- -0.487 RESID 76 (N): -3.980 0.478 1.173 -0.611 -2.169 0.091 RESID 77 (L): 1.063 -0.035 0.028 0.926 -0.703 0.909 RESID 78 (P): ----- -0.246 1.696 0.611 -0.326 ----- RESID 79 (A): 3.468 0.234 1.756 0.831 -1.045 0.565 RESID 80 (G): 2.436 ----- -0.177 0.986 ----- -0.826 RESID 81 (A): -0.717 -0.383 -0.287 1.604 0.736 -0.074 RESID 82 (T): -6.584 0.480 0.911 -0.417 1.729 -0.445 RESID 83 (I): -2.198 0.079 -0.342 -0.704 2.877 0.327 RESID 84 (V): -1.810 0.238 0.677 1.420 -0.830 -0.604 RESID 85 (Y): 0.882 0.591 -0.130 0.082 2.087 0.830 RESID 86 (D): -1.747 0.599 2.111 -0.018 0.317 0.296 RESID 87 (E): 3.034 -0.118 -0.700 0.213 2.470 0.271 RESID 88 (V): -5.683 1.066 0.619 -1.823 2.209 -0.205 RESID 89 (C): -6.778 0.075 0.478 0.646 1.231 -0.268 RESID 90 (I): -0.262 0.628 1.607 0.746 2.083 0.381 RESID 91 (Q): -2.736 -0.125 1.725 1.595 0.426 0.399 RESID 92 (A): 0.025 0.431 1.357 -0.324 -0.366 0.759 RESID 93 (G): -4.752 ----- 1.240 1.293 ----- 1.202 RESID 94 (H): -1.267 -0.425 0.745 0.630 -2.594 -0.226 RESID 95 (I): -1.712 0.630 0.821 1.087 -1.907 -0.010 RESID 96 (W): -1.383 -0.211 -0.453 -0.707 -0.229 0.556 RESID 97 (I): -7.064 0.348 0.014 0.101 0.357 -0.126 RESID 98 (G): -3.956 ----- -0.328 1.522 ----- -0.050 RESID 99 (Y): -3.908 -0.268 -0.587 1.242 -1.047 -0.228 RESID 100 (N): -1.619 -0.181 1.016 1.029 -0.861 0.321 RESID 101 (A): 0.925 -0.148 1.078 0.602 0.699 0.370 RESID 102 (Y): 3.812 0.007 -0.331 0.110 -0.290 0.052 RESID 103 (N): -3.675 -0.188 -0.333 -0.423 -1.641 -0.319 RESID 104 (G): -0.054 ----- 1.258 -0.206 ----- -0.257 RESID 105 (N): 2.149 -0.046 -0.300 1.238 -0.083 0.019 RESID 106 (R): 1.179 -0.127 -0.792 -0.628 0.347 0.052 RESID 107 (V): 2.229 0.002 -1.476 -0.155 0.603 -0.083 RESID 108 (Y): -5.322 -0.202 0.132 0.488 0.504 -0.403 RESID 109 (C): 2.637 0.377 -1.476 -1.170 -1.436 0.687 RESID 110 (P): ----- 1.115 -1.441 -1.188 -1.404 ----- RESID 111 (V): -2.932 0.943 -0.919 -3.964 3.338 1.016 RESID 112 (R): -4.226 -1.603 0.255 0.485 -1.180 -1.207 RESID 113 (T): -7.156 -0.337 -0.070 -2.404 1.394 0.914 RESID 114 (C): -5.474 -0.884 -0.442 1.615 -2.024 -0.265 RESID 115 (Q): 7.926 -0.213 -0.167 0.414 -1.330 -1.076 RESID 116 (G): 4.432 ----- -0.411 -0.535 ----- 0.290 RESID 117 (V): -4.106 -0.368 -1.221 0.062 -2.013 0.081 RESID 118 (P): ----- 0.650 ----- -0.742 -1.044 ----- RESID 119 (P): ----- 0.156 -0.112 0.578 1.161 ----- RESID 120 (N): 5.441 0.317 -1.010 0.403 1.053 0.577 RESID 121 (H): 0.881 -0.750 0.239 2.047 -0.116 0.968 RESID 122 (I): -4.768 -0.086 0.432 -0.518 1.775 -0.222 RESID 123 (P): ----- -0.895 0.696 0.784 -0.088 ----- RESID 124 (G): 3.585 ----- 0.744 -1.658 ----- 0.234 RESID 125 (V): -1.246 0.076 1.427 1.316 -0.034 0.500 RESID 126 (A): -1.650 0.066 2.854 1.797 -0.242 0.639 RESID 127 (W): -0.648 0.242 -0.342 -0.213 -2.488 -0.487 RESID 128 (G): -1.987 ----- -0.983 0.738 ----- -0.342 RESID 129 (V): -2.576 -0.085 -1.299 0.410 2.936 0.273 RESID 130 (F): -5.344 0.723 0.029 -1.811 0.446 -0.387 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 115 Average Difference: 0.176 +/- 3.433 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 143 Average Difference: -0.016 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 127 Average Difference: -0.226 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 128 Average Difference: -0.003 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 113 Average Difference: 0.043 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 115 Average Difference: -0.034 +/- 0.510 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.935 -0.169 RESID 2 (N): C 174.930 174.930 173.332 1.598 RESID 2 (N): CA 53.209 53.209 53.077 0.133 RESID 2 (N): CB 39.213 39.213 40.249 -1.036 RESID 3 (A): N 124.643 124.643 122.954 1.689 RESID 3 (A): HA 4.264 4.264 4.481 -0.217 RESID 3 (A): C 177.790 177.790 176.404 1.386 RESID 3 (A): CA 52.837 52.837 51.979 0.858 RESID 3 (A): CB 19.240 19.240 20.261 -1.021 RESID 3 (A): H 8.386 8.386 8.456 -0.070 RESID 4 (K): N 120.203 120.203 123.074 -2.871 RESID 4 (K): HA 4.223 4.223 4.327 -0.104 RESID 4 (K): C 176.230 176.230 175.760 0.470 RESID 4 (K): CA 56.534 56.534 55.383 1.151 RESID 4 (K): CB 32.811 32.811 31.910 0.901 RESID 4 (K): H 8.300 8.300 8.468 -0.168 RESID 5 (N): N 119.229 119.229 122.800 -3.571 RESID 5 (N): HA 4.668 4.668 4.853 -0.185 RESID 5 (N): C 175.033 175.033 173.995 1.038 RESID 5 (N): CA 53.125 53.125 52.797 0.328 RESID 5 (N): CB 38.777 38.777 39.092 -0.315 RESID 5 (N): H 8.320 8.320 8.248 0.072 RESID 6 (Y): N 120.593 120.593 122.536 -1.943 RESID 6 (Y): HA 4.510 4.510 4.749 -0.239 RESID 6 (Y): C 175.554 175.554 177.358 -1.804 RESID 6 (Y): CA 58.213 58.213 57.476 0.737 RESID 6 (Y): CB 38.601 38.601 40.935 -2.334 RESID 6 (Y): H 8.087 8.087 8.319 -0.232 RESID 7 (M): N 121.477 121.477 118.659 2.818 RESID 7 (M): HA 4.391 4.391 4.042 0.349 RESID 7 (M): C 175.609 175.609 175.295 0.314 RESID 7 (M): CA 55.494 55.494 56.907 -1.413 RESID 7 (M): CB 32.970 32.970 31.918 1.052 RESID 7 (M): H 8.121 8.121 8.761 -0.640 RESID 8 (D): N 121.704 121.704 120.713 0.991 RESID 8 (D): HA 4.555 4.555 4.606 -0.051 RESID 8 (D): C 176.344 176.344 176.988 -0.644 RESID 8 (D): CA 54.471 54.471 54.214 0.258 RESID 8 (D): CB 41.322 41.322 42.106 -0.784 RESID 8 (D): H 8.189 8.189 8.005 0.184 RESID 9 (K): N 122.168 122.168 122.214 -0.046 RESID 9 (K): HA 4.307 4.307 4.042 0.265 RESID 9 (K): C 177.267 177.267 177.595 -0.328 RESID 9 (K): CA 56.622 56.622 57.439 -0.817 RESID 9 (K): CB 32.765 32.765 32.165 0.600 RESID 9 (K): H 8.335 8.335 8.611 -0.276 RESID 10 (G): N 109.505 109.505 109.756 -0.251 RESID 10 (G): C 174.568 174.568 174.451 0.117 RESID 10 (G): CA 45.583 45.583 45.795 -0.212 RESID 10 (G): H 8.497 8.497 8.867 -0.370 RESID 11 (T): N 113.312 113.312 117.006 -3.694 RESID 11 (T): HA 4.396 4.396 4.169 0.227 RESID 11 (T): C 174.719 174.719 174.270 0.449 RESID 11 (T): CA 61.779 61.779 62.860 -1.081 RESID 11 (T): CB 69.963 69.963 68.573 1.390 RESID 11 (T): H 8.081 8.081 8.233 -0.152 RESID 12 (S): N 118.272 118.272 122.332 -4.060 RESID 12 (S): HA 4.499 4.499 4.723 -0.224 RESID 12 (S): C 174.766 174.766 174.200 0.566 RESID 12 (S): CA 58.432 58.432 58.139 0.292 RESID 12 (S): CB 63.986 63.986 64.427 -0.441 RESID 12 (S): H 8.413 8.413 8.283 0.130 RESID 13 (S): N 118.106 118.106 118.239 -0.133 RESID 13 (S): HA 4.518 4.518 4.356 0.162 RESID 13 (S): C 174.674 174.674 175.706 -1.032 RESID 13 (S): CA 58.607 58.607 59.739 -1.132 RESID 13 (S): CB 63.869 63.869 63.361 0.507 RESID 13 (S): H 8.414 8.414 8.477 -0.063 RESID 14 (S): N 117.724 117.724 115.835 1.889 RESID 14 (S): HA 4.535 4.535 4.479 0.056 RESID 14 (S): C 174.743 174.743 174.617 0.126 RESID 14 (S): CA 58.630 58.630 59.688 -1.058 RESID 14 (S): CB 63.798 63.798 63.215 0.583 RESID 14 (S): H 8.379 8.379 8.161 0.218 RESID 15 (T): N 116.549 116.549 116.536 0.013 RESID 15 (T): HA 4.336 4.336 4.391 -0.055 RESID 15 (T): C 174.310 174.310 174.168 0.142 RESID 15 (T): CA 62.161 62.161 62.015 0.146 RESID 15 (T): CB 69.603 69.603 68.766 0.837 RESID 15 (T): H 8.195 8.195 7.668 0.527 RESID 16 (V): N 123.406 123.406 117.101 6.305 RESID 16 (V): HA 4.102 4.102 4.200 -0.098 RESID 16 (V): C 175.934 175.934 175.686 0.248 RESID 16 (V): CA 62.512 62.512 62.180 0.332 RESID 16 (V): CB 32.738 32.738 32.669 0.069 RESID 16 (V): H 8.121 8.121 7.426 0.695 RESID 17 (V): N 125.445 125.445 118.170 7.275 RESID 17 (V): HA 4.085 4.085 3.823 0.262 RESID 17 (V): C 176.102 176.102 176.011 0.091 RESID 17 (V): CA 62.279 62.279 63.256 -0.977 RESID 17 (V): CB 32.677 32.677 30.606 2.071 RESID 17 (V): H 8.293 8.293 8.607 -0.314 RESID 18 (K): N 126.281 126.281 119.808 6.473 RESID 18 (K): HA 4.342 4.342 4.152 0.190 RESID 18 (K): C 176.138 176.138 176.596 -0.458 RESID 18 (K): CA 56.205 56.205 57.320 -1.115 RESID 18 (K): CB 33.146 33.146 32.821 0.325 RESID 18 (K): H 8.478 8.478 8.214 0.264 RESID 19 (D): N 121.904 121.904 116.591 5.313 RESID 19 (D): HA 4.564 4.564 4.627 -0.063 RESID 19 (D): C 176.698 176.698 176.128 0.570 RESID 19 (D): CA 54.385 54.385 54.090 0.295 RESID 19 (D): CB 41.223 41.223 42.213 -0.990 RESID 19 (D): H 8.379 8.379 7.853 0.526 RESID 20 (G): N 109.177 109.177 106.952 2.225 RESID 20 (G): C 174.374 174.374 173.585 0.789 RESID 20 (G): CA 45.638 45.638 45.492 0.146 RESID 20 (G): H 8.390 8.390 8.645 -0.255 RESID 21 (K): N 120.814 120.814 123.957 -3.143 RESID 21 (K): HA 4.389 4.389 4.430 -0.041 RESID 21 (K): C 177.041 177.041 176.283 0.758 RESID 21 (K): CA 56.576 56.576 55.126 1.450 RESID 21 (K): CB 33.090 33.090 31.712 1.378 RESID 21 (K): H 8.229 8.229 8.033 0.196 RESID 22 (T): N 115.105 115.105 117.307 -2.202 RESID 22 (T): HA 4.393 4.393 4.010 0.383 RESID 22 (T): C 174.607 174.607 173.576 1.031 RESID 22 (T): CA 61.880 61.880 62.883 -1.003 RESID 22 (T): CB 69.736 69.736 67.370 2.366 RESID 22 (T): H 8.237 8.237 8.515 -0.278 RESID 24 (S): HA 4.486 4.486 4.103 0.383 RESID 24 (S): C 174.299 174.299 175.250 -0.951 RESID 24 (S): CA 58.547 58.547 58.952 -0.405 RESID 24 (S): CB 63.787 63.787 62.534 1.253 RESID 25 (A): N 125.891 125.891 123.685 2.206 RESID 25 (A): HA 4.376 4.376 4.056 0.321 RESID 25 (A): C 177.660 177.660 177.890 -0.230 RESID 25 (A): CA 52.629 52.629 54.440 -1.810 RESID 25 (A): CB 19.291 19.291 19.102 0.189 RESID 25 (A): H 8.328 8.328 7.614 0.714 RESID 26 (S): N 115.155 115.155 115.170 -0.015 RESID 26 (S): HA 4.486 4.486 4.656 -0.170 RESID 26 (S): C 174.291 174.291 173.463 0.828 RESID 26 (S): CA 58.237 58.237 57.149 1.088 RESID 26 (S): CB 63.917 63.917 62.803 1.114 RESID 26 (S): H 8.267 8.267 8.268 -0.001 RESID 27 (T): N 118.324 118.324 122.507 -4.183 RESID 27 (T): HA 4.627 4.627 4.511 0.116 RESID 27 (T): C 172.782 172.782 173.094 -0.312 RESID 27 (T): CA 59.748 59.748 61.404 -1.656 RESID 27 (T): CB 69.702 69.702 68.949 0.753 RESID 27 (T): H 8.164 8.164 8.229 -0.065 RESID 28 (P): HA 4.403 4.403 4.404 -0.001 RESID 28 (P): C 176.630 176.630 175.412 1.218 RESID 28 (P): CA 63.250 63.250 63.050 0.200 RESID 28 (P): CB 32.165 32.165 30.951 1.214 RESID 29 (A): N 124.263 124.263 125.735 -1.472 RESID 29 (A): HA 4.349 4.349 4.476 -0.127 RESID 29 (A): C 177.974 177.974 178.131 -0.157 RESID 29 (A): CA 52.655 52.655 53.653 -0.998 RESID 29 (A): CB 19.277 19.277 20.386 -1.109 RESID 29 (A): H 8.432 8.432 7.970 0.462 RESID 30 (T): N 113.368 113.368 114.932 -1.564 RESID 30 (T): HA 4.281 4.281 4.315 -0.034 RESID 30 (T): C 174.257 174.257 175.691 -1.434 RESID 30 (T): CA 61.656 61.656 64.629 -2.973 RESID 30 (T): CB 69.801 69.801 69.238 0.563 RESID 30 (T): H 8.106 8.106 8.373 -0.267 RESID 31 (R): N 124.700 124.700 121.135 3.565 RESID 31 (R): HA 4.650 4.650 4.400 0.250 RESID 31 (R): C 174.094 174.094 174.874 -0.780 RESID 31 (R): CA 54.051 54.051 57.098 -3.047 RESID 31 (R): CB 30.374 30.374 29.686 0.688 RESID 31 (R): H 8.318 8.318 8.369 -0.051 RESID 32 (P): HA 4.499 4.499 4.405 0.094 RESID 32 (P): C 177.065 177.065 176.178 0.887 RESID 32 (P): CA 63.060 63.060 62.885 0.175 RESID 32 (P): CB 32.157 32.157 31.297 0.860 RESID 33 (V): N 120.890 120.890 121.819 -0.929 RESID 33 (V): HA 4.208 4.208 4.218 -0.010 RESID 33 (V): C 176.668 176.668 176.024 0.644 RESID 33 (V): CA 62.608 62.608 61.947 0.661 RESID 33 (V): CB 32.747 32.747 32.876 -0.129 RESID 33 (V): H 8.447 8.447 7.801 0.646 RESID 34 (T): N 116.709 116.709 121.021 -4.312 RESID 34 (T): HA 4.377 4.377 3.960 0.417 RESID 34 (T): C 174.791 174.791 174.170 0.621 RESID 34 (T): CA 61.700 61.700 62.945 -1.245 RESID 34 (T): CB 69.697 69.697 68.722 0.975 RESID 34 (T): H 8.221 8.221 8.414 -0.193 RESID 35 (G): N 111.182 111.182 112.750 -1.568 RESID 35 (G): C 173.940 173.940 175.266 -1.326 RESID 35 (G): CA 45.656 45.656 45.905 -0.249 RESID 35 (G): H 8.376 8.376 8.650 -0.274 RESID 36 (S): N 116.779 116.779 117.226 -0.447 RESID 36 (S): HA 4.456 4.456 4.147 0.309 RESID 36 (S): C 173.880 173.880 174.567 -0.687 RESID 36 (S): CA 58.255 58.255 60.368 -2.113 RESID 36 (S): CB 64.195 64.195 63.621 0.574 RESID 36 (S): H 8.456 8.456 8.503 -0.047 RESID 37 (W): N 121.744 121.744 121.102 0.642 RESID 37 (W): HA 4.528 4.528 5.120 -0.592 RESID 37 (W): C 176.500 176.500 175.860 0.640 RESID 37 (W): CA 58.090 58.090 56.998 1.092 RESID 37 (W): CB 31.007 31.007 30.834 0.173 RESID 37 (W): H 8.171 8.171 7.602 0.569 RESID 38 (K): N 123.158 123.158 121.336 1.822 RESID 38 (K): HA 4.626 4.626 4.774 -0.148 RESID 38 (K): C 172.839 172.839 174.888 -2.049 RESID 38 (K): CA 55.156 55.156 54.176 0.980 RESID 38 (K): CB 36.656 36.656 35.462 1.194 RESID 38 (K): H 8.736 8.736 8.902 -0.166 RESID 39 (K): N 121.526 121.526 122.211 -0.685 RESID 39 (K): HA 4.740 4.740 4.574 0.166 RESID 39 (K): C 177.510 177.510 175.757 1.753 RESID 39 (K): CA 54.316 54.316 54.681 -0.365 RESID 39 (K): CB 33.357 33.357 33.811 -0.454 RESID 39 (K): H 8.123 8.123 8.549 -0.426 RESID 40 (N): N 123.988 123.988 124.582 -0.594 RESID 40 (N): HA 5.056 5.056 4.798 0.258 RESID 40 (N): C 177.524 177.524 176.641 0.883 RESID 40 (N): CA 50.840 50.840 52.050 -1.210 RESID 40 (N): CB 39.156 39.156 39.130 0.026 RESID 40 (N): H 8.583 8.583 8.962 -0.379 RESID 41 (Q): N 116.529 116.529 117.800 -1.271 RESID 41 (Q): HA 4.060 4.060 4.036 0.024 RESID 41 (Q): C 175.829 175.829 175.967 -0.138 RESID 41 (Q): CA 57.761 57.761 57.805 -0.044 RESID 41 (Q): CB 27.947 27.947 28.330 -0.383 RESID 41 (Q): H 8.856 8.856 8.622 0.234 RESID 42 (Y): N 119.255 119.255 115.855 3.400 RESID 42 (Y): HA 4.651 4.651 4.479 0.172 RESID 42 (Y): C 175.782 175.782 176.316 -0.534 RESID 42 (Y): CA 57.120 57.120 58.091 -0.971 RESID 42 (Y): CB 38.118 38.118 38.623 -0.505 RESID 42 (Y): H 7.604 7.604 7.295 0.309 RESID 43 (G): N 106.354 106.354 107.072 -0.718 RESID 43 (G): C 173.297 173.297 174.611 -1.314 RESID 43 (G): CA 45.163 45.163 45.013 0.150 RESID 43 (G): H 7.993 7.993 7.701 0.292 RESID 44 (T): N 120.062 120.062 117.819 2.243 RESID 44 (T): HA 4.176 4.176 4.563 -0.387 RESID 44 (T): C 173.969 173.969 173.781 0.188 RESID 44 (T): CA 62.132 62.132 63.408 -1.276 RESID 44 (T): CB 68.989 68.989 70.090 -1.101 RESID 44 (T): H 7.781 7.781 8.165 -0.384 RESID 45 (W): N 129.666 129.666 127.242 2.424 RESID 45 (W): HA 5.676 5.676 5.424 0.252 RESID 45 (W): C 175.999 175.999 176.406 -0.407 RESID 45 (W): CA 56.606 56.606 56.287 0.319 RESID 45 (W): CB 30.641 30.641 30.253 0.388 RESID 45 (W): H 8.041 8.041 8.903 -0.862 RESID 46 (Y): N 122.938 122.938 120.273 2.665 RESID 46 (Y): HA 6.338 6.338 6.066 0.272 RESID 46 (Y): C 173.663 173.663 173.789 -0.126 RESID 46 (Y): CA 56.307 56.307 55.272 1.035 RESID 46 (Y): CB 44.125 44.125 42.018 2.107 RESID 46 (Y): H 10.329 10.329 9.270 1.059 RESID 47 (K): N 118.986 118.986 118.270 0.716 RESID 47 (K): HA 4.771 4.771 4.908 -0.137 RESID 47 (K): C 172.462 172.462 173.901 -1.439 RESID 47 (K): CA 53.712 53.712 52.845 0.867 RESID 47 (K): CB 34.118 34.118 34.659 -0.541 RESID 47 (K): H 8.923 8.923 9.428 -0.505 RESID 48 (P): HA 4.802 4.802 4.955 -0.153 RESID 48 (P): C 176.747 176.747 175.952 0.795 RESID 48 (P): CA 62.665 62.665 62.796 -0.131 RESID 48 (P): CB 32.039 32.039 31.775 0.264 RESID 49 (E): N 125.285 125.285 125.195 0.090 RESID 49 (E): HA 3.988 3.988 4.480 -0.492 RESID 49 (E): C 170.927 170.927 174.350 -3.423 RESID 49 (E): CA 57.870 57.870 55.913 1.957 RESID 49 (E): CB 33.230 33.230 32.342 0.888 RESID 49 (E): H 7.771 7.771 7.897 -0.126 RESID 50 (N): N 122.328 122.328 123.058 -0.730 RESID 50 (N): HA 5.398 5.398 5.580 -0.182 RESID 50 (N): C 173.648 173.648 173.924 -0.276 RESID 50 (N): CA 51.686 51.686 52.067 -0.381 RESID 50 (N): CB 39.646 39.646 39.808 -0.162 RESID 50 (N): H 8.148 8.148 8.536 -0.388 RESID 51 (A): N 126.527 126.527 128.665 -2.138 RESID 51 (A): HA 4.453 4.453 4.535 -0.082 RESID 51 (A): C 172.872 172.872 174.552 -1.680 RESID 51 (A): CA 51.597 51.597 50.708 0.889 RESID 51 (A): CB 19.670 19.670 22.754 -3.084 RESID 51 (A): H 7.085 7.085 7.927 -0.842 RESID 52 (T): N 112.831 112.831 114.796 -1.965 RESID 52 (T): HA 5.167 5.167 5.000 0.167 RESID 52 (T): C 172.852 172.852 173.196 -0.344 RESID 52 (T): CA 62.232 62.232 61.699 0.533 RESID 52 (T): CB 71.068 71.068 70.548 0.520 RESID 52 (T): H 8.036 8.036 8.547 -0.511 RESID 53 (F): N 127.883 127.883 126.107 1.776 RESID 53 (F): HA 5.323 5.323 5.249 0.074 RESID 53 (F): C 172.928 172.928 172.899 0.029 RESID 53 (F): CA 55.275 55.275 55.782 -0.507 RESID 53 (F): CB 43.205 43.205 43.397 -0.192 RESID 53 (F): H 9.714 9.714 9.385 0.329 RESID 54 (V): N 127.284 127.284 126.418 0.866 RESID 54 (V): HA 4.320 4.320 4.195 0.125 RESID 54 (V): C 175.842 175.842 173.787 2.055 RESID 54 (V): CA 60.152 60.152 60.469 -0.317 RESID 54 (V): CB 31.738 31.738 33.174 -1.436 RESID 54 (V): H 8.583 8.583 8.599 -0.016 RESID 55 (N): N 125.723 125.723 125.310 0.413 RESID 55 (N): HA 4.160 4.160 4.305 -0.145 RESID 55 (N): C 176.333 176.333 175.394 0.939 RESID 55 (N): CA 53.589 53.589 53.004 0.585 RESID 55 (N): CB 38.645 38.645 40.393 -1.748 RESID 55 (N): H 8.970 8.970 8.280 0.690 RESID 56 (G): N 114.389 114.389 110.186 4.203 RESID 56 (G): C 173.882 173.882 174.729 -0.847 RESID 56 (G): CA 44.676 44.676 44.861 -0.185 RESID 56 (G): H 8.360 8.360 8.321 0.039 RESID 57 (N): N 115.511 115.511 116.857 -1.346 RESID 57 (N): HA 4.511 4.511 4.634 -0.123 RESID 57 (N): C 174.741 174.741 174.745 -0.004 RESID 57 (N): CA 54.213 54.213 53.637 0.576 RESID 57 (N): CB 38.629 38.629 38.329 0.300 RESID 57 (N): H 8.149 8.149 8.661 -0.512 RESID 58 (Q): N 118.128 118.128 119.311 -1.183 RESID 58 (Q): HA 4.960 4.960 4.862 0.098 RESID 58 (Q): C 172.603 172.603 173.174 -0.571 RESID 58 (Q): CA 52.633 52.633 52.667 -0.034 RESID 58 (Q): CB 30.568 30.568 29.049 1.519 RESID 58 (Q): H 7.702 7.702 7.700 0.002 RESID 59 (P): HA 4.940 4.940 4.846 0.094 RESID 59 (P): C 176.506 176.506 176.251 0.255 RESID 59 (P): CA 62.256 62.256 62.589 -0.333 RESID 59 (P): CB 32.660 32.660 32.504 0.156 RESID 60 (I): N 120.974 120.974 124.704 -3.730 RESID 60 (I): HA 4.274 4.274 4.190 0.084 RESID 60 (I): C 175.190 175.190 175.153 0.037 RESID 60 (I): CA 60.687 60.687 60.337 0.350 RESID 60 (I): CB 42.745 42.745 41.254 1.491 RESID 60 (I): H 8.126 8.126 8.658 -0.532 RESID 61 (V): N 128.224 128.224 127.665 0.559 RESID 61 (V): HA 4.113 4.113 4.357 -0.244 RESID 61 (V): C 175.973 175.973 175.787 0.186 RESID 61 (V): CA 64.276 64.276 61.750 2.526 RESID 61 (V): CB 31.930 31.930 32.454 -0.524 RESID 61 (V): H 8.421 8.421 8.627 -0.206 RESID 62 (T): N 118.454 118.454 120.779 -2.325 RESID 62 (T): HA 5.021 5.021 4.897 0.124 RESID 62 (T): C 174.936 174.936 173.679 1.257 RESID 62 (T): CA 61.286 61.286 60.769 0.517 RESID 62 (T): CB 71.133 71.133 71.595 -0.462 RESID 62 (T): H 7.989 7.989 9.089 -1.100 RESID 63 (R): N 118.225 118.225 118.550 -0.325 RESID 63 (R): HA 5.429 5.429 5.435 -0.006 RESID 63 (R): C 175.607 175.607 175.074 0.533 RESID 63 (R): CA 52.647 52.647 53.401 -0.755 RESID 63 (R): CB 33.603 33.603 33.914 -0.311 RESID 63 (R): H 9.336 9.336 9.098 0.238 RESID 64 (I): N 119.746 119.746 120.900 -1.154 RESID 64 (I): HA 4.465 4.465 4.277 0.188 RESID 64 (I): C 179.206 179.206 177.532 1.674 RESID 64 (I): CA 60.189 60.189 60.842 -0.653 RESID 64 (I): CB 38.248 38.248 38.796 -0.548 RESID 64 (I): H 8.741 8.741 8.613 0.128 RESID 65 (G): N 116.059 116.059 118.554 -2.495 RESID 65 (G): C 174.185 174.185 174.179 0.006 RESID 65 (G): CA 47.671 47.671 46.295 1.376 RESID 65 (G): H 9.316 9.316 9.329 -0.013 RESID 66 (S): N 114.840 114.840 116.087 -1.247 RESID 66 (S): HA 4.160 4.160 4.481 -0.321 RESID 66 (S): C 170.281 170.281 171.598 -1.317 RESID 66 (S): CA 56.207 56.207 55.162 1.045 RESID 66 (S): CB 63.737 63.737 65.448 -1.711 RESID 66 (S): H 7.412 7.412 7.603 -0.191 RESID 67 (P): HA 2.639 2.639 3.761 -1.122 RESID 67 (P): C 170.030 170.030 173.968 -3.938 RESID 67 (P): CA 59.670 59.670 61.859 -2.189 RESID 67 (P): CB 25.910 25.910 31.170 -5.260 RESID 68 (F): N 111.778 111.778 118.562 -6.784 RESID 68 (F): HA 4.493 4.493 4.352 0.141 RESID 68 (F): C 177.055 177.055 175.117 1.938 RESID 68 (F): CA 55.628 55.628 56.838 -1.210 RESID 68 (F): CB 43.358 43.358 41.075 2.283 RESID 68 (F): H 6.610 6.610 6.987 -0.377 RESID 69 (L): N 119.491 119.491 121.767 -2.276 RESID 69 (L): HA 4.313 4.313 4.536 -0.223 RESID 69 (L): C 176.326 176.326 177.784 -1.458 RESID 69 (L): CA 56.231 56.231 57.882 -1.651 RESID 69 (L): CB 40.870 40.870 41.518 -0.648 RESID 69 (L): H 8.388 8.388 8.599 -0.211 RESID 70 (N): N 112.229 112.229 116.311 -4.082 RESID 70 (N): HA 4.842 4.842 4.771 0.071 RESID 70 (N): C 175.620 175.620 174.296 1.324 RESID 70 (N): CA 51.668 51.668 52.445 -0.777 RESID 70 (N): CB 37.653 37.653 37.189 0.464 RESID 70 (N): H 7.675 7.675 8.412 -0.738 RESID 71 (A): N 123.955 123.955 123.362 0.593 RESID 71 (A): HA 4.559 4.559 4.475 0.084 RESID 71 (A): C 174.274 174.274 175.793 -1.519 RESID 71 (A): CA 51.470 51.470 50.603 0.867 RESID 71 (A): CB 17.843 17.843 18.341 -0.498 RESID 71 (A): H 7.152 7.152 7.201 -0.049 RESID 72 (P): HA 4.413 4.413 4.304 0.109 RESID 72 (P): C 176.342 176.342 175.877 0.465 RESID 72 (P): CA 63.119 63.119 63.450 -0.331 RESID 72 (P): CB 32.156 32.156 31.323 0.833 RESID 73 (V): N 121.078 121.078 118.791 2.287 RESID 73 (V): HA 4.284 4.284 4.423 -0.139 RESID 73 (V): C 177.864 177.864 177.353 0.511 RESID 73 (V): CA 63.277 63.277 59.212 4.065 RESID 73 (V): CB 32.724 32.724 33.808 -1.084 RESID 73 (V): H 8.328 8.328 8.127 0.201 RESID 74 (G): N 114.118 114.118 109.069 5.049 RESID 74 (G): C 173.963 173.963 173.590 0.373 RESID 74 (G): CA 44.785 44.785 44.995 -0.210 RESID 74 (G): H 8.781 8.781 8.906 -0.125 RESID 75 (G): N 107.324 107.324 107.974 -0.650 RESID 75 (G): C 173.460 173.460 172.497 0.963 RESID 75 (G): CA 43.748 43.748 44.934 -1.186 RESID 75 (G): H 7.278 7.278 7.936 -0.658 RESID 76 (N): N 119.682 119.682 121.617 -1.935 RESID 76 (N): HA 5.422 5.422 5.391 0.031 RESID 76 (N): C 175.760 175.760 174.063 1.697 RESID 76 (N): CA 52.277 52.277 52.992 -0.716 RESID 76 (N): CB 39.213 39.213 41.814 -2.601 RESID 76 (N): H 8.797 8.797 8.682 0.115 RESID 77 (L): N 129.545 129.545 127.675 1.870 RESID 77 (L): HA 4.871 4.871 5.058 -0.187 RESID 77 (L): C 174.374 174.374 174.513 -0.139 RESID 77 (L): CA 52.214 52.214 51.344 0.870 RESID 77 (L): CB 43.071 43.071 43.741 -0.670 RESID 77 (L): H 10.083 10.083 9.140 0.943 RESID 78 (P): HA 4.329 4.329 4.411 -0.082 RESID 78 (P): C 177.553 177.553 176.121 1.432 RESID 78 (P): CA 62.581 62.581 62.486 0.095 RESID 78 (P): CB 32.721 32.721 32.451 0.270 RESID 79 (A): N 125.294 125.294 123.145 2.149 RESID 79 (A): HA 4.260 4.260 4.060 0.200 RESID 79 (A): C 179.984 179.984 178.438 1.546 RESID 79 (A): CA 53.178 53.178 52.530 0.648 RESID 79 (A): CB 18.246 18.246 19.121 -0.875 RESID 79 (A): H 8.585 8.585 8.183 0.402 RESID 80 (G): N 110.970 110.970 110.889 0.081 RESID 80 (G): C 173.499 173.499 174.021 -0.522 RESID 80 (G): CA 45.954 45.954 44.872 1.082 RESID 80 (G): H 8.004 8.004 8.264 -0.260 RESID 81 (A): N 122.249 122.249 123.714 -1.465 RESID 81 (A): HA 4.251 4.251 4.365 -0.114 RESID 81 (A): C 175.709 175.709 176.251 -0.542 RESID 81 (A): CA 52.765 52.765 52.357 0.408 RESID 81 (A): CB 20.853 20.853 19.822 1.031 RESID 81 (A): H 7.363 7.363 7.361 0.002 RESID 82 (T): N 114.980 114.980 117.572 -2.592 RESID 82 (T): HA 5.171 5.171 5.227 -0.056 RESID 82 (T): C 174.618 174.618 173.878 0.740 RESID 82 (T): CA 62.118 62.118 60.682 1.436 RESID 82 (T): CB 70.555 70.555 69.888 0.667 RESID 82 (T): H 8.181 8.181 8.307 -0.126 RESID 83 (I): N 127.480 127.480 128.977 -1.497 RESID 83 (I): HA 4.404 4.404 4.410 -0.006 RESID 83 (I): C 173.926 173.926 174.075 -0.149 RESID 83 (I): CA 58.339 58.339 58.982 -0.643 RESID 83 (I): CB 42.228 42.228 42.165 0.063 RESID 83 (I): H 9.627 9.627 9.090 0.537 RESID 84 (V): N 128.246 128.246 127.849 0.397 RESID 84 (V): HA 4.673 4.673 4.456 0.217 RESID 84 (V): C 175.501 175.501 174.731 0.770 RESID 84 (V): CA 62.135 62.135 60.658 1.477 RESID 84 (V): CB 31.656 31.656 32.736 -1.080 RESID 84 (V): H 8.059 8.059 8.518 -0.459 RESID 85 (Y): N 126.862 126.862 126.074 0.788 RESID 85 (Y): HA 5.425 5.425 4.893 0.532 RESID 85 (Y): C 174.273 174.273 174.456 -0.183 RESID 85 (Y): CA 55.811 55.811 55.628 0.183 RESID 85 (Y): CB 42.276 42.276 40.466 1.810 RESID 85 (Y): H 8.840 8.840 8.389 0.451 RESID 86 (D): N 115.086 115.086 118.037 -2.951 RESID 86 (D): HA 5.468 5.468 4.832 0.636 RESID 86 (D): C 177.943 177.943 175.847 2.096 RESID 86 (D): CA 54.203 54.203 53.749 0.453 RESID 86 (D): CB 43.575 43.575 42.450 1.125 RESID 86 (D): H 8.843 8.843 8.533 0.310 RESID 87 (E): N 124.208 124.208 120.217 3.991 RESID 87 (E): HA 5.115 5.115 4.903 0.212 RESID 87 (E): C 173.613 173.613 174.317 -0.704 RESID 87 (E): CA 55.772 55.772 55.744 0.028 RESID 87 (E): CB 35.507 35.507 33.210 2.297 RESID 87 (E): H 8.121 8.121 7.809 0.312 RESID 88 (V): N 121.754 121.754 125.913 -4.159 RESID 88 (V): HA 5.714 5.714 4.933 0.781 RESID 88 (V): C 175.480 175.480 174.535 0.945 RESID 88 (V): CA 59.770 59.770 60.614 -0.844 RESID 88 (V): CB 35.644 35.644 35.020 0.624 RESID 88 (V): H 8.822 8.822 9.004 -0.181 RESID 89 (C): N 118.234 118.234 124.672 -6.438 RESID 89 (C): HA 6.299 6.299 6.001 0.298 RESID 89 (C): C 174.126 174.126 173.572 0.554 RESID 89 (C): CA 56.085 56.085 55.877 0.208 RESID 89 (C): CB 33.104 33.104 31.290 1.814 RESID 89 (C): H 9.404 9.404 9.656 -0.252 RESID 90 (I): N 122.085 122.085 123.770 -1.685 RESID 90 (I): HA 5.233 5.233 4.504 0.729 RESID 90 (I): C 176.210 176.210 174.628 1.582 RESID 90 (I): CA 61.559 61.559 61.024 0.535 RESID 90 (I): CB 41.489 41.489 38.736 2.753 RESID 90 (I): H 9.773 9.773 9.420 0.353 RESID 91 (Q): N 125.884 125.884 128.392 -2.508 RESID 91 (Q): HA 4.619 4.619 4.840 -0.221 RESID 91 (Q): C 176.019 176.019 174.514 1.505 RESID 91 (Q): CA 55.222 55.222 53.172 2.050 RESID 91 (Q): CB 31.193 31.193 32.182 -0.989 RESID 91 (Q): H 8.910 8.910 8.357 0.553 RESID 92 (A): N 131.300 131.300 130.388 0.912 RESID 92 (A): HA 4.524 4.524 4.118 0.406 RESID 92 (A): C 178.514 178.514 177.638 0.876 RESID 92 (A): CA 53.466 53.466 53.915 -0.449 RESID 92 (A): CB 18.269 18.269 18.453 -0.184 RESID 92 (A): H 9.888 9.888 9.009 0.879 RESID 93 (G): N 107.622 107.622 112.883 -5.261 RESID 93 (G): C 174.796 174.796 173.523 1.273 RESID 93 (G): CA 46.470 46.470 44.918 1.552 RESID 93 (G): H 9.675 9.675 8.296 1.379 RESID 94 (H): N 118.233 118.233 119.132 -0.899 RESID 94 (H): HA 4.826 4.826 5.244 -0.418 RESID 94 (H): C 173.575 173.575 172.794 0.781 RESID 94 (H): CA 56.220 56.220 55.602 0.618 RESID 94 (H): CB 31.733 31.733 34.212 -2.479 RESID 94 (H): H 8.337 8.337 8.490 -0.153 RESID 95 (I): N 118.964 118.964 120.676 -1.712 RESID 95 (I): HA 5.211 5.211 4.526 0.685 RESID 95 (I): C 174.555 174.555 173.557 0.998 RESID 95 (I): CA 60.982 60.982 59.800 1.182 RESID 95 (I): CB 38.783 38.783 40.684 -1.901 RESID 95 (I): H 8.116 8.116 7.776 0.340 RESID 96 (W): N 127.092 127.092 129.087 -1.995 RESID 96 (W): HA 5.477 5.477 5.604 -0.127 RESID 96 (W): C 176.216 176.216 176.754 -0.538 RESID 96 (W): CA 54.243 54.243 54.971 -0.728 RESID 96 (W): CB 31.768 31.768 31.491 0.278 RESID 96 (W): H 9.869 9.869 9.309 0.560 RESID 97 (I): N 113.283 113.283 120.426 -7.143 RESID 97 (I): HA 5.472 5.472 5.135 0.337 RESID 97 (I): C 175.278 175.278 175.190 0.088 RESID 97 (I): CA 59.184 59.184 59.162 0.022 RESID 97 (I): CB 39.649 39.649 39.472 0.177 RESID 97 (I): H 8.893 8.893 8.716 0.177 RESID 98 (G): N 109.684 109.684 113.192 -3.508 RESID 98 (G): C 172.048 172.048 172.337 -0.289 RESID 98 (G): CA 45.120 45.120 43.614 1.506 RESID 98 (G): H 9.043 9.043 9.013 0.030 RESID 99 (Y): N 117.809 117.809 120.762 -2.953 RESID 99 (Y): HA 4.908 4.908 5.104 -0.196 RESID 99 (Y): C 172.626 172.626 173.130 -0.504 RESID 99 (Y): CA 56.259 56.259 55.513 0.746 RESID 99 (Y): CB 40.147 40.147 40.322 -0.174 RESID 99 (Y): H 8.434 8.434 8.277 0.157 RESID 100 (N): N 117.139 117.139 120.458 -3.319 RESID 100 (N): HA 5.286 5.286 5.347 -0.061 RESID 100 (N): C 175.315 175.315 175.356 -0.041 RESID 100 (N): CA 51.986 51.986 52.447 -0.461 RESID 100 (N): CB 39.375 39.375 38.972 0.403 RESID 100 (N): H 8.844 8.844 8.652 0.192 RESID 101 (A): N 126.218 126.218 127.713 -1.495 RESID 101 (A): HA 4.637 4.637 4.722 -0.085 RESID 101 (A): C 179.095 179.095 178.896 0.199 RESID 101 (A): CA 51.212 51.212 51.306 -0.094 RESID 101 (A): CB 20.642 20.642 19.936 0.706 RESID 101 (A): H 8.870 8.870 8.894 -0.024 RESID 102 (Y): N 121.067 121.067 118.372 2.695 RESID 102 (Y): HA 4.339 4.339 4.242 0.097 RESID 102 (Y): C 175.986 175.986 175.695 0.291 RESID 102 (Y): CA 60.144 60.144 60.420 -0.276 RESID 102 (Y): CB 37.653 37.653 37.675 -0.022 RESID 102 (Y): H 8.720 8.720 8.854 -0.134 RESID 103 (N): N 115.289 115.289 116.639 -1.350 RESID 103 (N): HA 4.412 4.412 4.648 -0.236 RESID 103 (N): C 175.963 175.963 176.120 -0.157 RESID 103 (N): CA 52.246 52.246 52.255 -0.009 RESID 103 (N): CB 37.245 37.245 37.591 -0.346 RESID 103 (N): H 7.490 7.490 7.252 0.238 RESID 104 (G): N 107.204 107.204 108.606 -1.402 RESID 104 (G): C 174.620 174.620 173.770 0.850 RESID 104 (G): CA 45.128 45.128 45.182 -0.054 RESID 104 (G): H 8.020 8.020 8.416 -0.396 RESID 105 (N): N 118.581 118.581 120.367 -1.786 RESID 105 (N): HA 4.576 4.576 4.621 -0.045 RESID 105 (N): C 173.805 173.805 174.284 -0.479 RESID 105 (N): CA 53.030 53.030 52.816 0.213 RESID 105 (N): CB 38.984 38.984 38.923 0.061 RESID 105 (N): H 7.703 7.703 7.767 -0.064 RESID 106 (R): N 123.191 123.191 125.516 -2.325 RESID 106 (R): HA 4.564 4.564 4.472 0.092 RESID 106 (R): C 174.360 174.360 175.045 -0.685 RESID 106 (R): CA 54.662 54.662 55.734 -1.072 RESID 106 (R): CB 30.607 30.607 29.315 1.292 RESID 106 (R): H 8.635 8.635 8.702 -0.067 RESID 107 (V): N 128.482 128.482 126.650 1.832 RESID 107 (V): HA 4.553 4.553 4.630 -0.077 RESID 107 (V): C 172.290 172.290 173.839 -1.549 RESID 107 (V): CA 60.684 60.684 60.683 0.001 RESID 107 (V): CB 34.477 34.477 34.309 0.168 RESID 107 (V): H 8.668 8.668 8.707 -0.039 RESID 108 (Y): N 119.055 119.055 123.997 -4.942 RESID 108 (Y): HA 5.493 5.493 5.616 -0.123 RESID 108 (Y): C 175.215 175.215 175.260 -0.045 RESID 108 (Y): CA 56.572 56.572 56.197 0.374 RESID 108 (Y): CB 42.435 42.435 41.265 1.170 RESID 108 (Y): H 8.944 8.944 9.209 -0.265 RESID 109 (C): N 124.377 124.377 122.714 1.663 RESID 109 (C): HA 5.445 5.445 5.032 0.413 RESID 109 (C): C 171.899 171.899 173.467 -1.568 RESID 109 (C): CA 54.165 54.165 55.850 -1.685 RESID 109 (C): CB 29.803 29.803 31.264 -1.461 RESID 109 (C): H 9.675 9.675 8.666 1.009 RESID 110 (P): HA 4.179 4.179 2.786 1.393 RESID 110 (P): C 175.490 175.490 177.050 -1.560 RESID 110 (P): CA 62.598 62.598 63.933 -1.335 RESID 110 (P): CB 29.456 29.456 31.023 -1.567 RESID 111 (V): N 109.293 109.293 111.431 -2.138 RESID 111 (V): HA 4.409 4.409 3.573 0.836 RESID 111 (V): C 173.598 173.598 174.116 -0.518 RESID 111 (V): CA 61.093 61.093 65.068 -3.975 RESID 111 (V): CB 33.521 33.521 29.813 3.708 RESID 111 (V): H 8.382 8.382 7.591 0.791 RESID 112 (R): N 110.825 110.825 114.968 -4.143 RESID 112 (R): HA 3.158 3.158 4.330 -1.172 RESID 112 (R): C 175.480 175.480 174.643 0.837 RESID 112 (R): CA 54.449 54.449 53.956 0.493 RESID 112 (R): CB 32.146 32.146 33.421 -1.275 RESID 112 (R): H 6.735 6.735 7.885 -1.150 RESID 113 (T): N 111.002 111.002 112.873 -1.871 RESID 113 (T): HA 4.238 4.238 4.427 -0.189 RESID 113 (T): C 174.123 174.123 174.179 -0.056 RESID 113 (T): CA 62.468 62.468 62.501 -0.033 RESID 113 (T): CB 70.502 70.502 69.243 1.259 RESID 113 (T): H 8.898 8.898 7.739 1.159 RESID 114 (C): N 119.522 119.522 123.337 -3.815 RESID 114 (C): HA 4.515 4.515 5.196 -0.681 RESID 114 (C): C 172.669 172.669 172.980 -0.311 RESID 114 (C): CA 59.617 59.617 57.888 1.729 RESID 114 (C): CB 29.545 29.545 31.835 -2.290 RESID 114 (C): H 7.936 7.936 8.463 -0.527 RESID 115 (Q): N 129.342 129.342 122.869 6.473 RESID 115 (Q): HA 4.628 4.628 4.518 0.110 RESID 115 (Q): C 175.456 175.456 175.098 0.358 RESID 115 (Q): CA 54.242 54.242 54.317 -0.075 RESID 115 (Q): CB 31.176 31.176 29.389 1.787 RESID 115 (Q): H 7.963 7.963 8.838 -0.875 RESID 116 (G): N 112.311 112.311 111.565 0.746 RESID 116 (G): C 171.907 171.907 173.130 -1.223 RESID 116 (G): CA 44.217 44.217 44.514 -0.297 RESID 116 (G): H 8.591 8.591 8.421 0.170 RESID 117 (V): N 110.113 110.113 119.574 -9.461 RESID 117 (V): HA 4.138 4.138 4.426 -0.288 RESID 117 (V): C 171.857 171.857 173.497 -1.640 RESID 117 (V): CA 57.957 57.957 57.727 0.230 RESID 117 (V): CB 32.549 32.549 32.910 -0.361 RESID 117 (V): H 7.745 7.745 8.621 -0.876 RESID 118 (P): HA 4.496 4.496 3.954 0.542 RESID 118 (P): CA 61.490 61.490 62.473 -0.983 RESID 118 (P): CB 29.760 29.760 31.144 -1.384 RESID 119 (P): HA 4.376 4.376 4.268 0.108 RESID 119 (P): C 176.006 176.006 176.135 -0.129 RESID 119 (P): CA 64.156 64.156 62.582 1.574 RESID 119 (P): CB 34.035 34.035 32.490 1.545 RESID 120 (N): N 124.472 124.472 120.898 3.574 RESID 120 (N): HA 4.904 4.904 4.585 0.319 RESID 120 (N): C 172.963 172.963 173.895 -0.932 RESID 120 (N): CA 53.115 53.115 53.749 -0.634 RESID 120 (N): CB 39.227 39.227 38.484 0.743 RESID 120 (N): H 8.414 8.414 8.070 0.344 RESID 121 (H): N 120.276 120.276 120.855 -0.579 RESID 121 (H): HA 4.427 4.427 4.843 -0.416 RESID 121 (H): C 174.788 174.788 174.231 0.557 RESID 121 (H): CA 55.700 55.700 54.040 1.660 RESID 121 (H): CB 30.708 30.708 29.188 1.520 RESID 121 (H): H 8.591 8.591 7.792 0.799 RESID 122 (I): N 120.474 120.474 127.407 -6.933 RESID 122 (I): HA 4.345 4.345 4.406 -0.061 RESID 122 (I): C 174.718 174.718 174.066 0.652 RESID 122 (I): CA 58.130 58.130 58.626 -0.496 RESID 122 (I): CB 39.770 39.770 38.409 1.361 RESID 122 (I): H 8.883 8.883 8.946 -0.063 RESID 123 (P): HA 4.496 4.496 4.730 -0.234 RESID 123 (P): C 177.104 177.104 176.278 0.826 RESID 123 (P): CA 62.607 62.607 62.009 0.598 RESID 123 (P): CB 32.529 32.529 32.416 0.113 RESID 124 (G): N 111.030 111.030 108.818 2.212 RESID 124 (G): C 173.906 173.906 173.766 0.140 RESID 124 (G): CA 43.117 43.117 44.614 -1.497 RESID 124 (G): H 8.553 8.553 8.709 -0.156 RESID 125 (V): N 121.916 121.916 122.542 -0.626 RESID 125 (V): HA 3.920 3.920 4.162 -0.242 RESID 125 (V): C 176.148 176.148 174.385 1.763 RESID 125 (V): CA 63.638 63.638 61.596 2.042 RESID 125 (V): CB 32.118 32.118 32.560 -0.442 RESID 125 (V): H 8.493 8.493 7.886 0.607 RESID 126 (A): N 127.872 127.872 129.278 -1.406 RESID 126 (A): HA 4.490 4.490 4.445 0.045 RESID 126 (A): C 179.447 179.447 177.170 2.277 RESID 126 (A): CA 52.669 52.669 50.807 1.862 RESID 126 (A): CB 20.628 20.628 20.504 0.124 RESID 126 (A): H 8.835 8.835 8.349 0.486 RESID 127 (W): N 121.928 121.928 123.225 -1.297 RESID 127 (W): HA 5.113 5.113 4.923 0.190 RESID 127 (W): C 174.684 174.684 175.632 -0.948 RESID 127 (W): CA 55.629 55.629 56.299 -0.670 RESID 127 (W): CB 28.154 28.154 30.237 -2.083 RESID 127 (W): H 8.555 8.555 8.735 -0.180 RESID 128 (G): N 103.981 103.981 105.147 -1.166 RESID 128 (G): C 171.694 171.694 172.475 -0.781 RESID 128 (G): CA 45.689 45.689 44.797 0.892 RESID 128 (G): H 7.280 7.280 7.595 -0.315 RESID 129 (V): N 119.078 119.078 119.924 -0.846 RESID 129 (V): HA 4.343 4.343 4.490 -0.147 RESID 129 (V): C 173.255 173.255 174.888 -1.633 RESID 129 (V): CA 60.661 60.661 61.044 -0.383 RESID 129 (V): CB 35.551 35.551 34.545 1.006 RESID 129 (V): H 8.274 8.274 8.492 -0.218 RESID 130 (F): N 122.633 122.633 125.575 -2.942 RESID 130 (F): HA 5.544 5.544 5.314 0.230 RESID 130 (F): C 175.771 175.771 175.852 -0.081 RESID 130 (F): CA 57.176 57.176 57.443 -0.267 RESID 130 (F): CB 40.670 40.670 40.942 -0.272 RESID 130 (F): H 8.464 8.464 8.863 -0.399 N HA C CA CB H RESID 3 (A): 1.689 -0.217 1.386 0.858 -1.021 -0.070 RESID 4 (K): -2.871 -0.104 0.470 1.151 0.901 -0.168 RESID 5 (N): -3.571 -0.185 1.038 0.328 -0.315 0.072 RESID 6 (Y): -1.943 -0.239 -1.804 0.737 -2.334 -0.232 RESID 7 (M): 2.818 0.349 0.314 -1.413 1.052 -0.640 RESID 8 (D): 0.991 -0.051 -0.644 0.258 -0.784 0.184 RESID 9 (K): -0.046 0.265 -0.328 -0.817 0.600 -0.276 RESID 10 (G): -0.251 ----- 0.117 -0.212 ----- -0.370 RESID 11 (T): -3.694 0.227 0.449 -1.081 1.390 -0.152 RESID 12 (S): -4.060 -0.224 0.566 0.292 -0.441 0.130 RESID 13 (S): -0.133 0.162 -1.032 -1.132 0.507 -0.063 RESID 14 (S): 1.889 0.056 0.126 -1.058 0.583 0.218 RESID 15 (T): 0.013 -0.055 0.142 0.146 0.837 0.527 RESID 16 (V): 6.305 -0.098 0.248 0.332 0.069 0.695 RESID 17 (V): 7.275 0.262 0.091 -0.977 2.071 -0.314 RESID 18 (K): 6.473 0.190 -0.458 -1.115 0.325 0.264 RESID 19 (D): 5.313 -0.063 0.570 0.295 -0.990 0.526 RESID 20 (G): 2.225 ----- 0.789 0.146 ----- -0.255 RESID 21 (K): -3.143 -0.041 0.758 1.450 1.378 0.196 RESID 22 (T): -2.202 0.383 1.031 -1.003 2.366 -0.278 RESID 24 (S): ----- 0.383 -0.951 -0.405 1.253 ----- RESID 25 (A): 2.206 0.321 -0.230 -1.810 0.189 0.714 RESID 26 (S): -0.015 -0.170 0.828 1.088 1.114 -0.001 RESID 27 (T): -4.183 0.116 -0.312 -1.656 0.753 -0.065 RESID 28 (P): ----- -0.001 1.218 0.200 1.214 ----- RESID 29 (A): -1.472 -0.127 -0.157 -0.998 -1.109 0.462 RESID 30 (T): -1.564 -0.034 -1.434 -2.973 0.563 -0.267 RESID 31 (R): 3.565 0.250 -0.780 -3.047 0.688 -0.051 RESID 32 (P): ----- 0.094 0.887 0.175 0.860 ----- RESID 33 (V): -0.929 -0.010 0.644 0.661 -0.129 0.646 RESID 34 (T): -4.312 0.417 0.621 -1.245 0.975 -0.193 RESID 35 (G): -1.568 ----- -1.326 -0.249 ----- -0.274 RESID 36 (S): -0.447 0.309 -0.687 -2.113 0.574 -0.047 RESID 37 (W): 0.642 -0.592 0.640 1.092 0.173 0.569 RESID 38 (K): 1.822 -0.148 -2.049 0.980 1.194 -0.166 RESID 39 (K): -0.685 0.166 1.753 -0.365 -0.454 -0.426 RESID 40 (N): -0.594 0.258 0.883 -1.210 0.026 -0.379 RESID 41 (Q): -1.271 0.024 -0.138 -0.044 -0.383 0.234 RESID 42 (Y): 3.400 0.172 -0.534 -0.971 -0.505 0.309 RESID 43 (G): -0.718 ----- -1.314 0.150 ----- 0.292 RESID 44 (T): 2.243 -0.387 0.188 -1.276 -1.101 -0.384 RESID 45 (W): 2.424 0.252 -0.407 0.319 0.388 -0.862 RESID 46 (Y): 2.665 0.272 -0.126 1.035 2.107 1.059 RESID 47 (K): 0.716 -0.137 -1.439 0.867 -0.541 -0.505 RESID 48 (P): ----- -0.153 0.795 -0.131 0.264 ----- RESID 49 (E): 0.090 -0.492 -3.423 1.957 0.888 -0.126 RESID 50 (N): -0.730 -0.182 -0.276 -0.381 -0.162 -0.388 RESID 51 (A): -2.138 -0.082 -1.680 0.889 -3.084 -0.842 RESID 52 (T): -1.965 0.167 -0.344 0.533 0.520 -0.511 RESID 53 (F): 1.776 0.074 0.029 -0.507 -0.192 0.329 RESID 54 (V): 0.866 0.125 2.055 -0.317 -1.436 -0.016 RESID 55 (N): 0.413 -0.145 0.939 0.585 -1.748 0.690 RESID 56 (G): 4.203 ----- -0.847 -0.185 ----- 0.039 RESID 57 (N): -1.346 -0.123 -0.004 0.576 0.300 -0.512 RESID 58 (Q): -1.183 0.098 -0.571 -0.034 1.519 0.002 RESID 59 (P): ----- 0.094 0.255 -0.333 0.156 ----- RESID 60 (I): -3.730 0.084 0.037 0.350 1.491 -0.532 RESID 61 (V): 0.559 -0.244 0.186 2.526 -0.524 -0.206 RESID 62 (T): -2.325 0.124 1.257 0.517 -0.462 -1.100 RESID 63 (R): -0.325 -0.006 0.533 -0.755 -0.311 0.238 RESID 64 (I): -1.154 0.188 1.674 -0.653 -0.548 0.128 RESID 65 (G): -2.495 ----- 0.006 1.376 ----- -0.013 RESID 66 (S): -1.247 -0.321 -1.317 1.045 -1.711 -0.191 RESID 67 (P): ----- -1.122 -3.938 -2.189 -5.260 ----- RESID 68 (F): -6.784 0.141 1.938 -1.210 2.283 -0.377 RESID 69 (L): -2.276 -0.223 -1.458 -1.651 -0.648 -0.211 RESID 70 (N): -4.082 0.071 1.324 -0.777 0.464 -0.738 RESID 71 (A): 0.593 0.084 -1.519 0.867 -0.498 -0.049 RESID 72 (P): ----- 0.109 0.465 -0.331 0.833 ----- RESID 73 (V): 2.287 -0.139 0.511 4.065 -1.084 0.201 RESID 74 (G): 5.049 ----- 0.373 -0.210 ----- -0.125 RESID 75 (G): -0.650 ----- 0.963 -1.186 ----- -0.658 RESID 76 (N): -1.935 0.031 1.697 -0.716 -2.601 0.115 RESID 77 (L): 1.870 -0.187 -0.139 0.870 -0.670 0.943 RESID 78 (P): ----- -0.082 1.432 0.095 0.270 ----- RESID 79 (A): 2.149 0.200 1.546 0.648 -0.875 0.402 RESID 80 (G): 0.081 ----- -0.522 1.082 ----- -0.260 RESID 81 (A): -1.465 -0.114 -0.542 0.408 1.031 0.002 RESID 82 (T): -2.592 -0.056 0.740 1.436 0.667 -0.126 RESID 83 (I): -1.497 -0.006 -0.149 -0.643 0.063 0.537 RESID 84 (V): 0.397 0.217 0.770 1.477 -1.080 -0.459 RESID 85 (Y): 0.788 0.532 -0.183 0.183 1.810 0.451 RESID 86 (D): -2.951 0.636 2.096 0.453 1.125 0.310 RESID 87 (E): 3.991 0.212 -0.704 0.028 2.297 0.312 RESID 88 (V): -4.159 0.781 0.945 -0.844 0.624 -0.181 RESID 89 (C): -6.438 0.298 0.554 0.208 1.814 -0.252 RESID 90 (I): -1.685 0.729 1.582 0.535 2.753 0.353 RESID 91 (Q): -2.508 -0.221 1.505 2.050 -0.989 0.553 RESID 92 (A): 0.912 0.406 0.876 -0.449 -0.184 0.879 RESID 93 (G): -5.261 ----- 1.273 1.552 ----- 1.379 RESID 94 (H): -0.899 -0.418 0.781 0.618 -2.479 -0.153 RESID 95 (I): -1.712 0.685 0.998 1.182 -1.901 0.340 RESID 96 (W): -1.995 -0.127 -0.538 -0.728 0.278 0.560 RESID 97 (I): -7.143 0.337 0.088 0.022 0.177 0.177 RESID 98 (G): -3.508 ----- -0.289 1.506 ----- 0.030 RESID 99 (Y): -2.953 -0.196 -0.504 0.746 -0.174 0.157 RESID 100 (N): -3.319 -0.061 -0.041 -0.461 0.403 0.192 RESID 101 (A): -1.495 -0.085 0.199 -0.094 0.706 -0.024 RESID 102 (Y): 2.695 0.097 0.291 -0.276 -0.022 -0.134 RESID 103 (N): -1.350 -0.236 -0.157 -0.009 -0.346 0.238 RESID 104 (G): -1.402 ----- 0.850 -0.054 ----- -0.396 RESID 105 (N): -1.786 -0.045 -0.479 0.213 0.061 -0.064 RESID 106 (R): -2.325 0.092 -0.685 -1.072 1.292 -0.067 RESID 107 (V): 1.832 -0.077 -1.549 0.001 0.168 -0.039 RESID 108 (Y): -4.942 -0.123 -0.045 0.374 1.170 -0.265 RESID 109 (C): 1.663 0.413 -1.568 -1.685 -1.461 1.009 RESID 110 (P): ----- 1.393 -1.560 -1.335 -1.567 ----- RESID 111 (V): -2.138 0.836 -0.518 -3.975 3.708 0.791 RESID 112 (R): -4.143 -1.172 0.837 0.493 -1.275 -1.150 RESID 113 (T): -1.871 -0.189 -0.056 -0.033 1.259 1.159 RESID 114 (C): -3.815 -0.681 -0.311 1.729 -2.290 -0.527 RESID 115 (Q): 6.473 0.110 0.358 -0.075 1.787 -0.875 RESID 116 (G): 0.746 ----- -1.223 -0.297 ----- 0.170 RESID 117 (V): -9.461 -0.288 -1.640 0.230 -0.361 -0.876 RESID 118 (P): ----- 0.542 ----- -0.983 -1.384 ----- RESID 119 (P): ----- 0.108 -0.129 1.574 1.545 ----- RESID 120 (N): 3.574 0.319 -0.932 -0.634 0.743 0.344 RESID 121 (H): -0.579 -0.416 0.557 1.660 1.520 0.799 RESID 122 (I): -6.933 -0.061 0.652 -0.496 1.361 -0.063 RESID 123 (P): ----- -0.234 0.826 0.598 0.113 ----- RESID 124 (G): 2.212 ----- 0.140 -1.497 ----- -0.156 RESID 125 (V): -0.626 -0.242 1.763 2.042 -0.442 0.607 RESID 126 (A): -1.406 0.045 2.277 1.862 0.124 0.486 RESID 127 (W): -1.297 0.190 -0.948 -0.670 -2.083 -0.180 RESID 128 (G): -1.166 ----- -0.781 0.892 ----- -0.315 RESID 129 (V): -0.846 -0.147 -1.633 -0.383 1.006 -0.218 RESID 130 (F): -2.942 0.230 -0.081 -0.267 -0.272 -0.399 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 115 Average Difference: 0.650 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 143 Average Difference: -0.033 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 127 Average Difference: -0.054 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 128 Average Difference: 0.007 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 113 Average Difference: -0.102 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 115 Average Difference: -0.016 +/- 0.473 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.748 0.018 RESID 2 (N): C 174.930 174.930 174.102 0.828 RESID 2 (N): CA 53.209 53.209 53.514 -0.305 RESID 2 (N): CB 39.213 39.213 38.874 0.339 RESID 3 (A): N 124.643 124.643 121.689 2.954 RESID 3 (A): HA 4.264 4.264 4.438 -0.174 RESID 3 (A): C 177.790 177.790 175.778 2.012 RESID 3 (A): CA 52.837 52.837 51.828 1.009 RESID 3 (A): CB 19.240 19.240 20.560 -1.320 RESID 3 (A): H 8.386 8.386 7.533 0.853 RESID 4 (K): N 120.203 120.203 119.430 0.773 RESID 4 (K): HA 4.223 4.223 4.091 0.132 RESID 4 (K): C 176.230 176.230 174.815 1.415 RESID 4 (K): CA 56.534 56.534 56.355 0.179 RESID 4 (K): CB 32.811 32.811 31.104 1.707 RESID 4 (K): H 8.300 8.300 8.291 0.009 RESID 5 (N): N 119.229 119.229 118.762 0.467 RESID 5 (N): HA 4.668 4.668 4.698 -0.030 RESID 5 (N): C 175.033 175.033 175.660 -0.627 RESID 5 (N): CA 53.125 53.125 53.011 0.114 RESID 5 (N): CB 38.777 38.777 39.246 -0.469 RESID 5 (N): H 8.320 8.320 8.316 0.004 RESID 6 (Y): N 120.593 120.593 127.854 -7.261 RESID 6 (Y): HA 4.510 4.510 4.620 -0.110 RESID 6 (Y): C 175.554 175.554 174.630 0.924 RESID 6 (Y): CA 58.213 58.213 56.867 1.345 RESID 6 (Y): CB 38.601 38.601 38.364 0.237 RESID 6 (Y): H 8.087 8.087 8.666 -0.579 RESID 7 (M): N 121.477 121.477 118.488 2.989 RESID 7 (M): HA 4.391 4.391 4.038 0.353 RESID 7 (M): C 175.609 175.609 174.117 1.492 RESID 7 (M): CA 55.494 55.494 56.729 -1.235 RESID 7 (M): CB 32.970 32.970 32.078 0.892 RESID 7 (M): H 8.121 8.121 8.380 -0.259 RESID 8 (D): N 121.704 121.704 119.547 2.157 RESID 8 (D): HA 4.555 4.555 4.506 0.049 RESID 8 (D): C 176.344 176.344 176.150 0.194 RESID 8 (D): CA 54.471 54.471 54.990 -0.519 RESID 8 (D): CB 41.322 41.322 40.920 0.401 RESID 8 (D): H 8.189 8.189 8.053 0.136 RESID 9 (K): N 122.168 122.168 121.608 0.560 RESID 9 (K): HA 4.307 4.307 3.981 0.326 RESID 9 (K): C 177.267 177.267 176.162 1.105 RESID 9 (K): CA 56.622 56.622 57.589 -0.966 RESID 9 (K): CB 32.765 32.765 31.701 1.064 RESID 9 (K): H 8.335 8.335 8.805 -0.470 RESID 10 (G): N 109.505 109.505 110.458 -0.953 RESID 10 (G): C 174.568 174.568 174.450 0.118 RESID 10 (G): CA 45.583 45.583 44.848 0.735 RESID 10 (G): H 8.497 8.497 7.970 0.527 RESID 11 (T): N 113.312 113.312 110.963 2.349 RESID 11 (T): HA 4.396 4.396 3.910 0.486 RESID 11 (T): C 174.719 174.719 174.751 -0.032 RESID 11 (T): CA 61.779 61.779 62.912 -1.133 RESID 11 (T): CB 69.963 69.963 67.831 2.132 RESID 11 (T): H 8.081 8.081 8.138 -0.057 RESID 12 (S): N 118.272 118.272 121.070 -2.798 RESID 12 (S): HA 4.499 4.499 4.547 -0.048 RESID 12 (S): C 174.766 174.766 174.246 0.520 RESID 12 (S): CA 58.432 58.432 57.926 0.506 RESID 12 (S): CB 63.986 63.986 61.809 2.177 RESID 12 (S): H 8.413 8.413 8.526 -0.113 RESID 13 (S): N 118.106 118.106 118.633 -0.527 RESID 13 (S): HA 4.518 4.518 4.388 0.130 RESID 13 (S): C 174.674 174.674 173.829 0.845 RESID 13 (S): CA 58.607 58.607 59.209 -0.602 RESID 13 (S): CB 63.869 63.869 63.725 0.144 RESID 13 (S): H 8.414 8.414 7.639 0.775 RESID 14 (S): N 117.724 117.724 121.287 -3.563 RESID 14 (S): HA 4.535 4.535 4.664 -0.129 RESID 14 (S): C 174.743 174.743 175.164 -0.421 RESID 14 (S): CA 58.630 58.630 56.444 2.186 RESID 14 (S): CB 63.798 63.798 64.077 -0.279 RESID 14 (S): H 8.379 8.379 8.376 0.003 RESID 15 (T): N 116.549 116.549 124.723 -8.174 RESID 15 (T): HA 4.336 4.336 4.067 0.269 RESID 15 (T): C 174.310 174.310 175.262 -0.952 RESID 15 (T): CA 62.161 62.161 65.296 -3.135 RESID 15 (T): CB 69.603 69.603 68.930 0.673 RESID 15 (T): H 8.195 8.195 8.881 -0.686 RESID 16 (V): N 123.406 123.406 118.340 5.066 RESID 16 (V): HA 4.102 4.102 3.968 0.134 RESID 16 (V): C 175.934 175.934 176.601 -0.667 RESID 16 (V): CA 62.512 62.512 64.125 -1.613 RESID 16 (V): CB 32.738 32.738 32.089 0.649 RESID 16 (V): H 8.121 8.121 8.047 0.074 RESID 17 (V): N 125.445 125.445 117.682 7.763 RESID 17 (V): HA 4.085 4.085 4.178 -0.093 RESID 17 (V): C 176.102 176.102 175.729 0.373 RESID 17 (V): CA 62.279 62.279 62.724 -0.445 RESID 17 (V): CB 32.677 32.677 34.063 -1.386 RESID 17 (V): H 8.293 8.293 7.448 0.845 RESID 18 (K): N 126.281 126.281 122.705 3.576 RESID 18 (K): HA 4.342 4.342 4.515 -0.173 RESID 18 (K): C 176.138 176.138 175.710 0.428 RESID 18 (K): CA 56.205 56.205 55.714 0.491 RESID 18 (K): CB 33.146 33.146 31.968 1.178 RESID 18 (K): H 8.478 8.478 8.347 0.131 RESID 19 (D): N 121.904 121.904 122.406 -0.502 RESID 19 (D): HA 4.564 4.564 4.516 0.048 RESID 19 (D): C 176.698 176.698 176.912 -0.214 RESID 19 (D): CA 54.385 54.385 55.103 -0.718 RESID 19 (D): CB 41.223 41.223 41.418 -0.195 RESID 19 (D): H 8.379 8.379 8.530 -0.151 RESID 20 (G): N 109.177 109.177 109.753 -0.576 RESID 20 (G): C 174.374 174.374 174.682 -0.308 RESID 20 (G): CA 45.638 45.638 44.897 0.741 RESID 20 (G): H 8.390 8.390 8.151 0.239 RESID 21 (K): N 120.814 120.814 122.601 -1.787 RESID 21 (K): HA 4.389 4.389 4.534 -0.145 RESID 21 (K): C 177.041 177.041 175.754 1.287 RESID 21 (K): CA 56.576 56.576 55.719 0.857 RESID 21 (K): CB 33.090 33.090 34.534 -1.444 RESID 21 (K): H 8.229 8.229 8.403 -0.174 RESID 22 (T): N 115.105 115.105 114.290 0.815 RESID 22 (T): HA 4.393 4.393 4.160 0.233 RESID 22 (T): C 174.607 174.607 173.008 1.599 RESID 22 (T): CA 61.880 61.880 62.687 -0.806 RESID 22 (T): CB 69.736 69.736 67.696 2.040 RESID 22 (T): H 8.237 8.237 8.379 -0.142 RESID 24 (S): HA 4.486 4.486 4.356 0.130 RESID 24 (S): C 174.299 174.299 174.870 -0.571 RESID 24 (S): CA 58.547 58.547 58.798 -0.251 RESID 24 (S): CB 63.787 63.787 62.417 1.370 RESID 25 (A): N 125.891 125.891 122.997 2.894 RESID 25 (A): HA 4.376 4.376 4.272 0.104 RESID 25 (A): C 177.660 177.660 178.102 -0.442 RESID 25 (A): CA 52.629 52.629 53.682 -1.053 RESID 25 (A): CB 19.291 19.291 18.824 0.467 RESID 25 (A): H 8.328 8.328 8.433 -0.105 RESID 26 (S): N 115.155 115.155 114.862 0.293 RESID 26 (S): HA 4.486 4.486 4.449 0.037 RESID 26 (S): C 174.291 174.291 174.459 -0.168 RESID 26 (S): CA 58.237 58.237 59.778 -1.541 RESID 26 (S): CB 63.917 63.917 63.074 0.843 RESID 26 (S): H 8.267 8.267 8.449 -0.182 RESID 27 (T): N 118.324 118.324 116.311 2.013 RESID 27 (T): HA 4.627 4.627 4.759 -0.132 RESID 27 (T): C 172.782 172.782 173.126 -0.344 RESID 27 (T): CA 59.748 59.748 58.852 0.896 RESID 27 (T): CB 69.702 69.702 70.531 -0.829 RESID 27 (T): H 8.164 8.164 7.793 0.371 RESID 28 (P): HA 4.403 4.403 4.365 0.038 RESID 28 (P): C 176.630 176.630 177.823 -1.193 RESID 28 (P): CA 63.250 63.250 64.413 -1.163 RESID 28 (P): CB 32.165 32.165 31.833 0.332 RESID 29 (A): N 124.263 124.263 122.530 1.733 RESID 29 (A): HA 4.349 4.349 4.011 0.338 RESID 29 (A): C 177.974 177.974 178.693 -0.719 RESID 29 (A): CA 52.655 52.655 54.535 -1.880 RESID 29 (A): CB 19.277 19.277 17.004 2.273 RESID 29 (A): H 8.432 8.432 8.385 0.047 RESID 30 (T): N 113.368 113.368 116.610 -3.242 RESID 30 (T): HA 4.281 4.281 4.284 -0.003 RESID 30 (T): C 174.257 174.257 173.759 0.498 RESID 30 (T): CA 61.656 61.656 61.550 0.106 RESID 30 (T): CB 69.801 69.801 69.392 0.409 RESID 30 (T): H 8.106 8.106 8.367 -0.261 RESID 31 (R): N 124.700 124.700 119.189 5.511 RESID 31 (R): HA 4.650 4.650 4.028 0.622 RESID 31 (R): C 174.094 174.094 174.216 -0.122 RESID 31 (R): CA 54.051 54.051 56.072 -2.021 RESID 31 (R): CB 30.374 30.374 27.669 2.705 RESID 31 (R): H 8.318 8.318 7.607 0.711 RESID 32 (P): HA 4.499 4.499 4.197 0.302 RESID 32 (P): C 177.065 177.065 176.423 0.642 RESID 32 (P): CA 63.060 63.060 65.111 -2.051 RESID 32 (P): CB 32.157 32.157 31.784 0.373 RESID 33 (V): N 120.890 120.890 112.689 8.201 RESID 33 (V): HA 4.208 4.208 4.212 -0.004 RESID 33 (V): C 176.668 176.668 176.883 -0.215 RESID 33 (V): CA 62.608 62.608 62.958 -0.350 RESID 33 (V): CB 32.747 32.747 32.275 0.472 RESID 33 (V): H 8.447 8.447 7.862 0.585 RESID 34 (T): N 116.709 116.709 119.200 -2.491 RESID 34 (T): HA 4.377 4.377 4.404 -0.027 RESID 34 (T): C 174.791 174.791 174.019 0.772 RESID 34 (T): CA 61.700 61.700 62.962 -1.262 RESID 34 (T): CB 69.697 69.697 67.606 2.091 RESID 34 (T): H 8.221 8.221 8.278 -0.057 RESID 35 (G): N 111.182 111.182 109.463 1.719 RESID 35 (G): C 173.940 173.940 172.980 0.960 RESID 35 (G): CA 45.656 45.656 44.985 0.671 RESID 35 (G): H 8.376 8.376 8.024 0.352 RESID 36 (S): N 116.779 116.779 115.233 1.546 RESID 36 (S): HA 4.456 4.456 4.503 -0.047 RESID 36 (S): C 173.880 173.880 173.260 0.620 RESID 36 (S): CA 58.255 58.255 58.402 -0.147 RESID 36 (S): CB 64.195 64.195 64.485 -0.290 RESID 36 (S): H 8.456 8.456 7.859 0.597 RESID 37 (W): N 121.744 121.744 121.331 0.413 RESID 37 (W): HA 4.528 4.528 4.764 -0.236 RESID 37 (W): C 176.500 176.500 175.735 0.765 RESID 37 (W): CA 58.090 58.090 57.404 0.686 RESID 37 (W): CB 31.007 31.007 30.851 0.156 RESID 37 (W): H 8.171 8.171 8.267 -0.096 RESID 38 (K): N 123.158 123.158 119.859 3.299 RESID 38 (K): HA 4.626 4.626 4.709 -0.083 RESID 38 (K): C 172.839 172.839 174.951 -2.112 RESID 38 (K): CA 55.156 55.156 53.418 1.738 RESID 38 (K): CB 36.656 36.656 35.116 1.540 RESID 38 (K): H 8.736 8.736 8.909 -0.173 RESID 39 (K): N 121.526 121.526 123.362 -1.836 RESID 39 (K): HA 4.740 4.740 3.907 0.833 RESID 39 (K): C 177.510 177.510 176.173 1.337 RESID 39 (K): CA 54.316 54.316 54.986 -0.669 RESID 39 (K): CB 33.357 33.357 33.060 0.297 RESID 39 (K): H 8.123 8.123 8.298 -0.175 RESID 40 (N): N 123.988 123.988 125.435 -1.447 RESID 40 (N): HA 5.056 5.056 4.821 0.235 RESID 40 (N): C 177.524 177.524 175.903 1.621 RESID 40 (N): CA 50.840 50.840 52.722 -1.882 RESID 40 (N): CB 39.156 39.156 41.005 -1.849 RESID 40 (N): H 8.583 8.583 8.909 -0.326 RESID 41 (Q): N 116.529 116.529 121.548 -5.019 RESID 41 (Q): HA 4.060 4.060 3.983 0.077 RESID 41 (Q): C 175.829 175.829 176.453 -0.624 RESID 41 (Q): CA 57.761 57.761 57.980 -0.219 RESID 41 (Q): CB 27.947 27.947 28.330 -0.383 RESID 41 (Q): H 8.856 8.856 8.761 0.095 RESID 42 (Y): N 119.255 119.255 116.606 2.649 RESID 42 (Y): HA 4.651 4.651 4.506 0.145 RESID 42 (Y): C 175.782 175.782 176.561 -0.779 RESID 42 (Y): CA 57.120 57.120 57.260 -0.140 RESID 42 (Y): CB 38.118 38.118 38.169 -0.051 RESID 42 (Y): H 7.604 7.604 8.124 -0.520 RESID 43 (G): N 106.354 106.354 108.573 -2.219 RESID 43 (G): C 173.297 173.297 174.073 -0.776 RESID 43 (G): CA 45.163 45.163 45.233 -0.070 RESID 43 (G): H 7.993 7.993 7.838 0.155 RESID 44 (T): N 120.062 120.062 116.589 3.473 RESID 44 (T): HA 4.176 4.176 4.971 -0.795 RESID 44 (T): C 173.969 173.969 173.518 0.451 RESID 44 (T): CA 62.132 62.132 62.160 -0.028 RESID 44 (T): CB 68.989 68.989 69.893 -0.904 RESID 44 (T): H 7.781 7.781 7.207 0.574 RESID 45 (W): N 129.666 129.666 128.914 0.752 RESID 45 (W): HA 5.676 5.676 5.470 0.206 RESID 45 (W): C 175.999 175.999 176.413 -0.414 RESID 45 (W): CA 56.606 56.606 56.155 0.451 RESID 45 (W): CB 30.641 30.641 30.026 0.615 RESID 45 (W): H 8.041 8.041 9.065 -1.024 RESID 46 (Y): N 122.938 122.938 120.503 2.435 RESID 46 (Y): HA 6.338 6.338 6.060 0.278 RESID 46 (Y): C 173.663 173.663 173.958 -0.295 RESID 46 (Y): CA 56.307 56.307 55.094 1.213 RESID 46 (Y): CB 44.125 44.125 41.925 2.200 RESID 46 (Y): H 10.329 10.329 9.386 0.943 RESID 47 (K): N 118.986 118.986 118.782 0.204 RESID 47 (K): HA 4.771 4.771 4.837 -0.066 RESID 47 (K): C 172.462 172.462 174.226 -1.764 RESID 47 (K): CA 53.712 53.712 52.805 0.907 RESID 47 (K): CB 34.118 34.118 34.565 -0.447 RESID 47 (K): H 8.923 8.923 9.411 -0.488 RESID 48 (P): HA 4.802 4.802 4.819 -0.017 RESID 48 (P): C 176.747 176.747 176.200 0.547 RESID 48 (P): CA 62.665 62.665 63.047 -0.382 RESID 48 (P): CB 32.039 32.039 31.593 0.447 RESID 49 (E): N 125.285 125.285 124.067 1.218 RESID 49 (E): HA 3.988 3.988 4.394 -0.406 RESID 49 (E): C 170.927 170.927 174.301 -3.374 RESID 49 (E): CA 57.870 57.870 56.136 1.734 RESID 49 (E): CB 33.230 33.230 32.682 0.548 RESID 49 (E): H 7.771 7.771 8.463 -0.692 RESID 50 (N): N 122.328 122.328 124.480 -2.152 RESID 50 (N): HA 5.398 5.398 5.567 -0.169 RESID 50 (N): C 173.648 173.648 173.811 -0.163 RESID 50 (N): CA 51.686 51.686 52.724 -1.038 RESID 50 (N): CB 39.646 39.646 39.027 0.619 RESID 50 (N): H 8.148 8.148 8.530 -0.382 RESID 51 (A): N 126.527 126.527 129.212 -2.685 RESID 51 (A): HA 4.453 4.453 4.482 -0.029 RESID 51 (A): C 172.872 172.872 174.590 -1.718 RESID 51 (A): CA 51.597 51.597 50.945 0.652 RESID 51 (A): CB 19.670 19.670 22.577 -2.907 RESID 51 (A): H 7.085 7.085 8.388 -1.303 RESID 52 (T): N 112.831 112.831 114.111 -1.280 RESID 52 (T): HA 5.167 5.167 5.390 -0.223 RESID 52 (T): C 172.852 172.852 173.050 -0.198 RESID 52 (T): CA 62.232 62.232 61.175 1.057 RESID 52 (T): CB 71.068 71.068 71.583 -0.515 RESID 52 (T): H 8.036 8.036 8.634 -0.598 RESID 53 (F): N 127.883 127.883 126.375 1.508 RESID 53 (F): HA 5.323 5.323 5.200 0.123 RESID 53 (F): C 172.928 172.928 172.754 0.174 RESID 53 (F): CA 55.275 55.275 56.082 -0.807 RESID 53 (F): CB 43.205 43.205 43.084 0.121 RESID 53 (F): H 9.714 9.714 9.572 0.142 RESID 54 (V): N 127.284 127.284 128.113 -0.829 RESID 54 (V): HA 4.320 4.320 4.549 -0.229 RESID 54 (V): C 175.842 175.842 174.204 1.638 RESID 54 (V): CA 60.152 60.152 60.395 -0.243 RESID 54 (V): CB 31.738 31.738 32.136 -0.398 RESID 54 (V): H 8.583 8.583 8.814 -0.231 RESID 55 (N): N 125.723 125.723 125.521 0.202 RESID 55 (N): HA 4.160 4.160 4.131 0.029 RESID 55 (N): C 176.333 176.333 175.262 1.071 RESID 55 (N): CA 53.589 53.589 53.316 0.273 RESID 55 (N): CB 38.645 38.645 39.721 -1.076 RESID 55 (N): H 8.970 8.970 8.147 0.823 RESID 56 (G): N 114.389 114.389 112.061 2.328 RESID 56 (G): C 173.882 173.882 174.815 -0.933 RESID 56 (G): CA 44.676 44.676 46.333 -1.657 RESID 56 (G): H 8.360 8.360 8.278 0.082 RESID 57 (N): N 115.511 115.511 120.933 -5.422 RESID 57 (N): HA 4.511 4.511 4.660 -0.149 RESID 57 (N): C 174.741 174.741 175.113 -0.372 RESID 57 (N): CA 54.213 54.213 54.710 -0.497 RESID 57 (N): CB 38.629 38.629 40.018 -1.389 RESID 57 (N): H 8.149 8.149 8.531 -0.382 RESID 58 (Q): N 118.128 118.128 115.890 2.238 RESID 58 (Q): HA 4.960 4.960 4.684 0.276 RESID 58 (Q): C 172.603 172.603 172.988 -0.385 RESID 58 (Q): CA 52.633 52.633 52.827 -0.194 RESID 58 (Q): CB 30.568 30.568 29.785 0.783 RESID 58 (Q): H 7.702 7.702 7.687 0.015 RESID 59 (P): HA 4.940 4.940 4.715 0.225 RESID 59 (P): C 176.506 176.506 176.087 0.419 RESID 59 (P): CA 62.256 62.256 62.859 -0.603 RESID 59 (P): CB 32.660 32.660 31.956 0.704 RESID 60 (I): N 120.974 120.974 125.979 -5.005 RESID 60 (I): HA 4.274 4.274 4.164 0.110 RESID 60 (I): C 175.190 175.190 175.253 -0.063 RESID 60 (I): CA 60.687 60.687 60.104 0.583 RESID 60 (I): CB 42.745 42.745 40.559 2.186 RESID 60 (I): H 8.126 8.126 8.851 -0.725 RESID 61 (V): N 128.224 128.224 128.864 -0.640 RESID 61 (V): HA 4.113 4.113 4.345 -0.232 RESID 61 (V): C 175.973 175.973 175.647 0.326 RESID 61 (V): CA 64.276 64.276 61.639 2.637 RESID 61 (V): CB 31.930 31.930 32.696 -0.766 RESID 61 (V): H 8.421 8.421 8.728 -0.307 RESID 62 (T): N 118.454 118.454 123.155 -4.701 RESID 62 (T): HA 5.021 5.021 4.738 0.283 RESID 62 (T): C 174.936 174.936 174.060 0.876 RESID 62 (T): CA 61.286 61.286 61.078 0.208 RESID 62 (T): CB 71.133 71.133 71.014 0.119 RESID 62 (T): H 7.989 7.989 8.947 -0.958 RESID 63 (R): N 118.225 118.225 121.388 -3.163 RESID 63 (R): HA 5.429 5.429 5.393 0.036 RESID 63 (R): C 175.607 175.607 175.524 0.083 RESID 63 (R): CA 52.647 52.647 53.373 -0.726 RESID 63 (R): CB 33.603 33.603 32.077 1.526 RESID 63 (R): H 9.336 9.336 9.052 0.284 RESID 64 (I): N 119.746 119.746 121.680 -1.934 RESID 64 (I): HA 4.465 4.465 4.089 0.376 RESID 64 (I): C 179.206 179.206 177.285 1.921 RESID 64 (I): CA 60.189 60.189 60.890 -0.701 RESID 64 (I): CB 38.248 38.248 39.085 -0.837 RESID 64 (I): H 8.741 8.741 8.297 0.444 RESID 65 (G): N 116.059 116.059 116.845 -0.786 RESID 65 (G): C 174.185 174.185 173.866 0.319 RESID 65 (G): CA 47.671 47.671 46.073 1.598 RESID 65 (G): H 9.316 9.316 9.161 0.155 RESID 66 (S): N 114.840 114.840 114.958 -0.118 RESID 66 (S): HA 4.160 4.160 4.576 -0.416 RESID 66 (S): C 170.281 170.281 171.501 -1.220 RESID 66 (S): CA 56.207 56.207 56.286 -0.079 RESID 66 (S): CB 63.737 63.737 65.410 -1.673 RESID 66 (S): H 7.412 7.412 7.303 0.109 RESID 67 (P): HA 2.639 2.639 3.853 -1.214 RESID 67 (P): C 170.030 170.030 174.395 -4.365 RESID 67 (P): CA 59.670 59.670 61.412 -1.742 RESID 67 (P): CB 25.910 25.910 31.189 -5.279 RESID 68 (F): N 111.778 111.778 118.695 -6.917 RESID 68 (F): HA 4.493 4.493 4.424 0.069 RESID 68 (F): C 177.055 177.055 175.661 1.394 RESID 68 (F): CA 55.628 55.628 56.986 -1.358 RESID 68 (F): CB 43.358 43.358 42.301 1.057 RESID 68 (F): H 6.610 6.610 7.116 -0.506 RESID 69 (L): N 119.491 119.491 122.201 -2.710 RESID 69 (L): HA 4.313 4.313 4.507 -0.194 RESID 69 (L): C 176.326 176.326 176.916 -0.590 RESID 69 (L): CA 56.231 56.231 56.473 -0.242 RESID 69 (L): CB 40.870 40.870 41.993 -1.123 RESID 69 (L): H 8.388 8.388 8.861 -0.473 RESID 70 (N): N 112.229 112.229 114.440 -2.211 RESID 70 (N): HA 4.842 4.842 4.720 0.122 RESID 70 (N): C 175.620 175.620 174.768 0.852 RESID 70 (N): CA 51.668 51.668 52.237 -0.569 RESID 70 (N): CB 37.653 37.653 37.993 -0.341 RESID 70 (N): H 7.675 7.675 8.055 -0.380 RESID 71 (A): N 123.955 123.955 125.126 -1.171 RESID 71 (A): HA 4.559 4.559 4.578 -0.019 RESID 71 (A): C 174.274 174.274 175.574 -1.300 RESID 71 (A): CA 51.470 51.470 50.394 1.076 RESID 71 (A): CB 17.843 17.843 18.384 -0.541 RESID 71 (A): H 7.152 7.152 7.237 -0.085 RESID 72 (P): HA 4.413 4.413 4.369 0.044 RESID 72 (P): C 176.342 176.342 175.866 0.476 RESID 72 (P): CA 63.119 63.119 63.534 -0.415 RESID 72 (P): CB 32.156 32.156 31.878 0.278 RESID 73 (V): N 121.078 121.078 117.959 3.119 RESID 73 (V): HA 4.284 4.284 4.420 -0.136 RESID 73 (V): C 177.864 177.864 177.127 0.737 RESID 73 (V): CA 63.277 63.277 60.255 3.022 RESID 73 (V): CB 32.724 32.724 34.331 -1.607 RESID 73 (V): H 8.328 8.328 8.093 0.235 RESID 74 (G): N 114.118 114.118 108.538 5.580 RESID 74 (G): C 173.963 173.963 174.084 -0.121 RESID 74 (G): CA 44.785 44.785 44.763 0.022 RESID 74 (G): H 8.781 8.781 8.795 -0.014 RESID 75 (G): N 107.324 107.324 110.198 -2.874 RESID 75 (G): C 173.460 173.460 172.423 1.037 RESID 75 (G): CA 43.748 43.748 44.196 -0.448 RESID 75 (G): H 7.278 7.278 7.713 -0.435 RESID 76 (N): N 119.682 119.682 123.868 -4.186 RESID 76 (N): HA 5.422 5.422 5.067 0.355 RESID 76 (N): C 175.760 175.760 174.555 1.205 RESID 76 (N): CA 52.277 52.277 52.762 -0.485 RESID 76 (N): CB 39.213 39.213 41.444 -2.231 RESID 76 (N): H 8.797 8.797 8.696 0.101 RESID 77 (L): N 129.545 129.545 128.372 1.173 RESID 77 (L): HA 4.871 4.871 4.905 -0.034 RESID 77 (L): C 174.374 174.374 174.392 -0.018 RESID 77 (L): CA 52.214 52.214 51.170 1.044 RESID 77 (L): CB 43.071 43.071 43.301 -0.230 RESID 77 (L): H 10.083 10.083 9.179 0.904 RESID 78 (P): HA 4.329 4.329 4.499 -0.170 RESID 78 (P): C 177.553 177.553 175.989 1.564 RESID 78 (P): CA 62.581 62.581 62.095 0.486 RESID 78 (P): CB 32.721 32.721 32.731 -0.010 RESID 79 (A): N 125.294 125.294 122.488 2.806 RESID 79 (A): HA 4.260 4.260 4.046 0.214 RESID 79 (A): C 179.984 179.984 178.057 1.927 RESID 79 (A): CA 53.178 53.178 52.613 0.565 RESID 79 (A): CB 18.246 18.246 18.809 -0.563 RESID 79 (A): H 8.585 8.585 8.169 0.416 RESID 80 (G): N 110.970 110.970 111.102 -0.132 RESID 80 (G): C 173.499 173.499 173.831 -0.332 RESID 80 (G): CA 45.954 45.954 44.760 1.194 RESID 80 (G): H 8.004 8.004 8.615 -0.611 RESID 81 (A): N 122.249 122.249 123.571 -1.322 RESID 81 (A): HA 4.251 4.251 4.470 -0.219 RESID 81 (A): C 175.709 175.709 176.185 -0.476 RESID 81 (A): CA 52.765 52.765 51.889 0.876 RESID 81 (A): CB 20.853 20.853 19.741 1.111 RESID 81 (A): H 7.363 7.363 7.281 0.082 RESID 82 (T): N 114.980 114.980 119.826 -4.846 RESID 82 (T): HA 5.171 5.171 4.655 0.516 RESID 82 (T): C 174.618 174.618 173.495 1.123 RESID 82 (T): CA 62.118 62.118 61.906 0.212 RESID 82 (T): CB 70.555 70.555 69.059 1.496 RESID 82 (T): H 8.181 8.181 8.377 -0.196 RESID 83 (I): N 127.480 127.480 129.145 -1.665 RESID 83 (I): HA 4.404 4.404 4.386 0.018 RESID 83 (I): C 173.926 173.926 174.048 -0.122 RESID 83 (I): CA 58.339 58.339 58.375 -0.036 RESID 83 (I): CB 42.228 42.228 40.419 1.809 RESID 83 (I): H 9.627 9.627 9.249 0.378 RESID 84 (V): N 128.246 128.246 128.004 0.242 RESID 84 (V): HA 4.673 4.673 4.652 0.021 RESID 84 (V): C 175.501 175.501 174.097 1.404 RESID 84 (V): CA 62.135 62.135 60.204 1.931 RESID 84 (V): CB 31.656 31.656 33.973 -2.317 RESID 84 (V): H 8.059 8.059 8.527 -0.468 RESID 85 (Y): N 126.862 126.862 124.811 2.051 RESID 85 (Y): HA 5.425 5.425 5.088 0.337 RESID 85 (Y): C 174.273 174.273 174.104 0.169 RESID 85 (Y): CA 55.811 55.811 55.199 0.612 RESID 85 (Y): CB 42.276 42.276 41.172 1.104 RESID 85 (Y): H 8.840 8.840 8.776 0.064 RESID 86 (D): N 115.086 115.086 118.107 -3.021 RESID 86 (D): HA 5.468 5.468 4.875 0.593 RESID 86 (D): C 177.943 177.943 176.202 1.741 RESID 86 (D): CA 54.203 54.203 53.331 0.872 RESID 86 (D): CB 43.575 43.575 42.396 1.179 RESID 86 (D): H 8.843 8.843 8.701 0.142 RESID 87 (E): N 124.208 124.208 119.484 4.724 RESID 87 (E): HA 5.115 5.115 5.269 -0.154 RESID 87 (E): C 173.613 173.613 174.537 -0.924 RESID 87 (E): CA 55.772 55.772 55.848 -0.076 RESID 87 (E): CB 35.507 35.507 34.084 1.423 RESID 87 (E): H 8.121 8.121 7.814 0.307 RESID 88 (V): N 121.754 121.754 125.458 -3.704 RESID 88 (V): HA 5.714 5.714 4.894 0.820 RESID 88 (V): C 175.480 175.480 174.656 0.824 RESID 88 (V): CA 59.770 59.770 60.973 -1.203 RESID 88 (V): CB 35.644 35.644 34.826 0.818 RESID 88 (V): H 8.822 8.822 9.175 -0.353 RESID 89 (C): N 118.234 118.234 124.531 -6.297 RESID 89 (C): HA 6.299 6.299 6.146 0.153 RESID 89 (C): C 174.126 174.126 173.545 0.581 RESID 89 (C): CA 56.085 56.085 55.922 0.163 RESID 89 (C): CB 33.104 33.104 31.245 1.859 RESID 89 (C): H 9.404 9.404 9.617 -0.213 RESID 90 (I): N 122.085 122.085 123.019 -0.934 RESID 90 (I): HA 5.233 5.233 4.514 0.719 RESID 90 (I): C 176.210 176.210 174.569 1.641 RESID 90 (I): CA 61.559 61.559 60.814 0.745 RESID 90 (I): CB 41.489 41.489 39.087 2.402 RESID 90 (I): H 9.773 9.773 9.377 0.396 RESID 91 (Q): N 125.884 125.884 128.981 -3.097 RESID 91 (Q): HA 4.619 4.619 4.851 -0.232 RESID 91 (Q): C 176.019 176.019 174.595 1.424 RESID 91 (Q): CA 55.222 55.222 53.240 1.982 RESID 91 (Q): CB 31.193 31.193 31.252 -0.059 RESID 91 (Q): H 8.910 8.910 8.392 0.518 RESID 92 (A): N 131.300 131.300 131.088 0.212 RESID 92 (A): HA 4.524 4.524 4.079 0.445 RESID 92 (A): C 178.514 178.514 177.635 0.879 RESID 92 (A): CA 53.466 53.466 53.735 -0.269 RESID 92 (A): CB 18.269 18.269 18.306 -0.037 RESID 92 (A): H 9.888 9.888 9.046 0.842 RESID 93 (G): N 107.622 107.622 113.575 -5.953 RESID 93 (G): C 174.796 174.796 173.585 1.211 RESID 93 (G): CA 46.470 46.470 45.166 1.304 RESID 93 (G): H 9.675 9.675 8.660 1.015 RESID 94 (H): N 118.233 118.233 119.937 -1.704 RESID 94 (H): HA 4.826 4.826 5.188 -0.362 RESID 94 (H): C 173.575 173.575 172.649 0.926 RESID 94 (H): CA 56.220 56.220 55.918 0.302 RESID 94 (H): CB 31.733 31.733 34.279 -2.546 RESID 94 (H): H 8.337 8.337 8.422 -0.085 RESID 95 (I): N 118.964 118.964 121.389 -2.425 RESID 95 (I): HA 5.211 5.211 4.541 0.670 RESID 95 (I): C 174.555 174.555 173.642 0.913 RESID 95 (I): CA 60.982 60.982 59.727 1.255 RESID 95 (I): CB 38.783 38.783 40.177 -1.394 RESID 95 (I): H 8.116 8.116 8.033 0.083 RESID 96 (W): N 127.092 127.092 129.581 -2.489 RESID 96 (W): HA 5.477 5.477 5.624 -0.147 RESID 96 (W): C 176.216 176.216 176.165 0.051 RESID 96 (W): CA 54.243 54.243 54.974 -0.730 RESID 96 (W): CB 31.768 31.768 31.567 0.201 RESID 96 (W): H 9.869 9.869 9.425 0.444 RESID 97 (I): N 113.283 113.283 118.618 -5.335 RESID 97 (I): HA 5.472 5.472 5.156 0.316 RESID 97 (I): C 175.278 175.278 175.482 -0.204 RESID 97 (I): CA 59.184 59.184 59.047 0.137 RESID 97 (I): CB 39.649 39.649 39.276 0.373 RESID 97 (I): H 8.893 8.893 9.108 -0.215 RESID 98 (G): N 109.684 109.684 113.631 -3.947 RESID 98 (G): C 172.048 172.048 172.651 -0.603 RESID 98 (G): CA 45.120 45.120 44.026 1.093 RESID 98 (G): H 9.043 9.043 9.026 0.017 RESID 99 (Y): N 117.809 117.809 121.947 -4.138 RESID 99 (Y): HA 4.908 4.908 5.152 -0.244 RESID 99 (Y): C 172.626 172.626 173.192 -0.566 RESID 99 (Y): CA 56.259 56.259 54.768 1.491 RESID 99 (Y): CB 40.147 40.147 40.645 -0.498 RESID 99 (Y): H 8.434 8.434 8.489 -0.055 RESID 100 (N): N 117.139 117.139 119.230 -2.091 RESID 100 (N): HA 5.286 5.286 5.392 -0.106 RESID 100 (N): C 175.315 175.315 174.962 0.353 RESID 100 (N): CA 51.986 51.986 52.485 -0.499 RESID 100 (N): CB 39.375 39.375 40.967 -1.592 RESID 100 (N): H 8.844 8.844 8.790 0.054 RESID 101 (A): N 126.218 126.218 127.229 -1.011 RESID 101 (A): HA 4.637 4.637 4.781 -0.144 RESID 101 (A): C 179.095 179.095 178.795 0.300 RESID 101 (A): CA 51.212 51.212 50.893 0.319 RESID 101 (A): CB 20.642 20.642 19.935 0.707 RESID 101 (A): H 8.870 8.870 8.598 0.272 RESID 102 (Y): N 121.067 121.067 118.226 2.841 RESID 102 (Y): HA 4.339 4.339 4.347 -0.008 RESID 102 (Y): C 175.986 175.986 176.392 -0.406 RESID 102 (Y): CA 60.144 60.144 60.021 0.123 RESID 102 (Y): CB 37.653 37.653 37.712 -0.059 RESID 102 (Y): H 8.720 8.720 8.436 0.284 RESID 103 (N): N 115.289 115.289 118.847 -3.558 RESID 103 (N): HA 4.412 4.412 4.658 -0.246 RESID 103 (N): C 175.963 175.963 176.199 -0.236 RESID 103 (N): CA 52.246 52.246 52.926 -0.680 RESID 103 (N): CB 37.245 37.245 38.262 -1.017 RESID 103 (N): H 7.490 7.490 7.554 -0.064 RESID 104 (G): N 107.204 107.204 106.986 0.218 RESID 104 (G): C 174.620 174.620 173.678 0.942 RESID 104 (G): CA 45.128 45.128 44.967 0.161 RESID 104 (G): H 8.020 8.020 8.005 0.015 RESID 105 (N): N 118.581 118.581 118.915 -0.334 RESID 105 (N): HA 4.576 4.576 4.614 -0.038 RESID 105 (N): C 173.805 173.805 174.237 -0.432 RESID 105 (N): CA 53.030 53.030 52.215 0.815 RESID 105 (N): CB 38.984 38.984 39.015 -0.031 RESID 105 (N): H 7.703 7.703 7.789 -0.086 RESID 106 (R): N 123.191 123.191 123.972 -0.781 RESID 106 (R): HA 4.564 4.564 4.461 0.103 RESID 106 (R): C 174.360 174.360 174.940 -0.580 RESID 106 (R): CA 54.662 54.662 55.610 -0.948 RESID 106 (R): CB 30.607 30.607 29.791 0.816 RESID 106 (R): H 8.635 8.635 8.580 0.055 RESID 107 (V): N 128.482 128.482 125.902 2.580 RESID 107 (V): HA 4.553 4.553 4.343 0.210 RESID 107 (V): C 172.290 172.290 173.829 -1.539 RESID 107 (V): CA 60.684 60.684 60.100 0.584 RESID 107 (V): CB 34.477 34.477 33.998 0.479 RESID 107 (V): H 8.668 8.668 8.449 0.219 RESID 108 (Y): N 119.055 119.055 123.052 -3.997 RESID 108 (Y): HA 5.493 5.493 5.690 -0.197 RESID 108 (Y): C 175.215 175.215 175.126 0.089 RESID 108 (Y): CA 56.572 56.572 56.125 0.447 RESID 108 (Y): CB 42.435 42.435 41.651 0.784 RESID 108 (Y): H 8.944 8.944 9.200 -0.256 RESID 109 (C): N 124.377 124.377 121.715 2.662 RESID 109 (C): HA 5.445 5.445 5.110 0.335 RESID 109 (C): C 171.899 171.899 173.463 -1.564 RESID 109 (C): CA 54.165 54.165 55.578 -1.413 RESID 109 (C): CB 29.803 29.803 31.253 -1.450 RESID 109 (C): H 9.675 9.675 8.838 0.837 RESID 110 (P): HA 4.179 4.179 3.235 0.944 RESID 110 (P): C 175.490 175.490 176.968 -1.478 RESID 110 (P): CA 62.598 62.598 63.850 -1.252 RESID 110 (P): CB 29.456 29.456 30.687 -1.231 RESID 111 (V): N 109.293 109.293 112.255 -2.962 RESID 111 (V): HA 4.409 4.409 3.480 0.929 RESID 111 (V): C 173.598 173.598 174.088 -0.490 RESID 111 (V): CA 61.093 61.093 64.998 -3.905 RESID 111 (V): CB 33.521 33.521 30.051 3.470 RESID 111 (V): H 8.382 8.382 7.486 0.896 RESID 112 (R): N 110.825 110.825 115.226 -4.401 RESID 112 (R): HA 3.158 3.158 4.527 -1.369 RESID 112 (R): C 175.480 175.480 174.849 0.631 RESID 112 (R): CA 54.449 54.449 53.795 0.654 RESID 112 (R): CB 32.146 32.146 33.354 -1.208 RESID 112 (R): H 6.735 6.735 7.894 -1.159 RESID 113 (T): N 111.002 111.002 118.420 -7.418 RESID 113 (T): HA 4.238 4.238 3.682 0.556 RESID 113 (T): C 174.123 174.123 173.593 0.530 RESID 113 (T): CA 62.468 62.468 65.298 -2.830 RESID 113 (T): CB 70.502 70.502 68.897 1.605 RESID 113 (T): H 8.898 8.898 7.753 1.145 RESID 114 (C): N 119.522 119.522 123.000 -3.478 RESID 114 (C): HA 4.515 4.515 5.198 -0.683 RESID 114 (C): C 172.669 172.669 172.335 0.334 RESID 114 (C): CA 59.617 59.617 57.484 2.133 RESID 114 (C): CB 29.545 29.545 30.541 -0.996 RESID 114 (C): H 7.936 7.936 8.347 -0.411 RESID 115 (Q): N 129.342 129.342 124.688 4.654 RESID 115 (Q): HA 4.628 4.628 4.628 0.000 RESID 115 (Q): C 175.456 175.456 174.483 0.973 RESID 115 (Q): CA 54.242 54.242 54.270 -0.028 RESID 115 (Q): CB 31.176 31.176 33.029 -1.853 RESID 115 (Q): H 7.963 7.963 8.617 -0.654 RESID 116 (G): N 112.311 112.311 107.776 4.535 RESID 116 (G): C 171.907 171.907 172.310 -0.403 RESID 116 (G): CA 44.217 44.217 44.870 -0.653 RESID 116 (G): H 8.591 8.591 8.241 0.350 RESID 117 (V): N 110.113 110.113 114.936 -4.823 RESID 117 (V): HA 4.138 4.138 4.463 -0.325 RESID 117 (V): C 171.857 171.857 173.383 -1.526 RESID 117 (V): CA 57.957 57.957 57.781 0.176 RESID 117 (V): CB 32.549 32.549 34.151 -1.602 RESID 117 (V): H 7.745 7.745 7.760 -0.015 RESID 118 (P): HA 4.496 4.496 4.049 0.447 RESID 118 (P): CA 61.490 61.490 62.145 -0.655 RESID 118 (P): CB 29.760 29.760 30.962 -1.202 RESID 119 (P): HA 4.376 4.376 4.473 -0.097 RESID 119 (P): C 176.006 176.006 176.458 -0.452 RESID 119 (P): CA 64.156 64.156 63.813 0.343 RESID 119 (P): CB 34.035 34.035 32.450 1.585 RESID 120 (N): N 124.472 124.472 118.763 5.709 RESID 120 (N): HA 4.904 4.904 4.471 0.433 RESID 120 (N): C 172.963 172.963 173.732 -0.769 RESID 120 (N): CA 53.115 53.115 52.737 0.378 RESID 120 (N): CB 39.227 39.227 38.470 0.757 RESID 120 (N): H 8.414 8.414 7.739 0.675 RESID 121 (H): N 120.276 120.276 120.737 -0.461 RESID 121 (H): HA 4.427 4.427 4.832 -0.405 RESID 121 (H): C 174.788 174.788 174.510 0.278 RESID 121 (H): CA 55.700 55.700 53.508 2.192 RESID 121 (H): CB 30.708 30.708 30.533 0.175 RESID 121 (H): H 8.591 8.591 7.720 0.871 RESID 122 (I): N 120.474 120.474 125.206 -4.732 RESID 122 (I): HA 4.345 4.345 4.462 -0.117 RESID 122 (I): C 174.718 174.718 174.294 0.424 RESID 122 (I): CA 58.130 58.130 58.746 -0.616 RESID 122 (I): CB 39.770 39.770 38.186 1.584 RESID 122 (I): H 8.883 8.883 8.995 -0.112 RESID 123 (P): HA 4.496 4.496 4.717 -0.221 RESID 123 (P): C 177.104 177.104 176.205 0.899 RESID 123 (P): CA 62.607 62.607 62.109 0.498 RESID 123 (P): CB 32.529 32.529 32.619 -0.090 RESID 124 (G): N 111.030 111.030 107.070 3.960 RESID 124 (G): C 173.906 173.906 172.344 1.562 RESID 124 (G): CA 43.117 43.117 44.578 -1.462 RESID 124 (G): H 8.553 8.553 7.816 0.737 RESID 125 (V): N 121.916 121.916 121.008 0.908 RESID 125 (V): HA 3.920 3.920 3.740 0.180 RESID 125 (V): C 176.148 176.148 175.279 0.869 RESID 125 (V): CA 63.638 63.638 63.187 0.451 RESID 125 (V): CB 32.118 32.118 31.825 0.293 RESID 125 (V): H 8.493 8.493 8.188 0.305 RESID 126 (A): N 127.872 127.872 129.784 -1.912 RESID 126 (A): HA 4.490 4.490 4.518 -0.028 RESID 126 (A): C 179.447 179.447 177.156 2.291 RESID 126 (A): CA 52.669 52.669 51.009 1.660 RESID 126 (A): CB 20.628 20.628 20.730 -0.102 RESID 126 (A): H 8.835 8.835 8.348 0.487 RESID 127 (W): N 121.928 121.928 122.139 -0.211 RESID 127 (W): HA 5.113 5.113 4.905 0.208 RESID 127 (W): C 174.684 174.684 175.420 -0.736 RESID 127 (W): CA 55.629 55.629 55.918 -0.289 RESID 127 (W): CB 28.154 28.154 30.525 -2.371 RESID 127 (W): H 8.555 8.555 8.861 -0.306 RESID 128 (G): N 103.981 103.981 105.641 -1.660 RESID 128 (G): C 171.694 171.694 172.378 -0.684 RESID 128 (G): CA 45.689 45.689 44.734 0.955 RESID 128 (G): H 7.280 7.280 7.623 -0.343 RESID 129 (V): N 119.078 119.078 120.024 -0.946 RESID 129 (V): HA 4.343 4.343 4.435 -0.092 RESID 129 (V): C 173.255 173.255 174.937 -1.682 RESID 129 (V): CA 60.661 60.661 61.059 -0.399 RESID 129 (V): CB 35.551 35.551 34.422 1.129 RESID 129 (V): H 8.274 8.274 8.432 -0.158 RESID 130 (F): N 122.633 122.633 125.230 -2.597 RESID 130 (F): HA 5.544 5.544 5.288 0.256 RESID 130 (F): C 175.771 175.771 175.879 -0.108 RESID 130 (F): CA 57.176 57.176 57.526 -0.350 RESID 130 (F): CB 40.670 40.670 41.449 -0.779 RESID 130 (F): H 8.464 8.464 8.775 -0.311 N HA C CA CB H RESID 3 (A): 2.954 -0.174 2.012 1.009 -1.320 0.853 RESID 4 (K): 0.773 0.132 1.415 0.179 1.707 0.009 RESID 5 (N): 0.467 -0.030 -0.627 0.114 -0.469 0.004 RESID 6 (Y): -7.261 -0.110 0.924 1.345 0.237 -0.579 RESID 7 (M): 2.989 0.353 1.492 -1.235 0.892 -0.259 RESID 8 (D): 2.157 0.049 0.194 -0.519 0.401 0.136 RESID 9 (K): 0.560 0.326 1.105 -0.966 1.064 -0.470 RESID 10 (G): -0.953 ----- 0.118 0.735 ----- 0.527 RESID 11 (T): 2.349 0.486 -0.032 -1.133 2.132 -0.057 RESID 12 (S): -2.798 -0.048 0.520 0.506 2.177 -0.113 RESID 13 (S): -0.527 0.130 0.845 -0.602 0.144 0.775 RESID 14 (S): -3.563 -0.129 -0.421 2.186 -0.279 0.003 RESID 15 (T): -8.174 0.269 -0.952 -3.135 0.673 -0.686 RESID 16 (V): 5.066 0.134 -0.667 -1.613 0.649 0.074 RESID 17 (V): 7.763 -0.093 0.373 -0.445 -1.386 0.845 RESID 18 (K): 3.576 -0.173 0.428 0.491 1.178 0.131 RESID 19 (D): -0.502 0.048 -0.214 -0.718 -0.195 -0.151 RESID 20 (G): -0.576 ----- -0.308 0.741 ----- 0.239 RESID 21 (K): -1.787 -0.145 1.287 0.857 -1.444 -0.174 RESID 22 (T): 0.815 0.233 1.599 -0.806 2.040 -0.142 RESID 24 (S): ----- 0.130 -0.571 -0.251 1.370 ----- RESID 25 (A): 2.894 0.104 -0.442 -1.053 0.467 -0.105 RESID 26 (S): 0.293 0.037 -0.168 -1.541 0.843 -0.182 RESID 27 (T): 2.013 -0.132 -0.344 0.896 -0.829 0.371 RESID 28 (P): ----- 0.038 -1.193 -1.163 0.332 ----- RESID 29 (A): 1.733 0.338 -0.719 -1.880 2.273 0.047 RESID 30 (T): -3.242 -0.003 0.498 0.106 0.409 -0.261 RESID 31 (R): 5.511 0.622 -0.122 -2.021 2.705 0.711 RESID 32 (P): ----- 0.302 0.642 -2.051 0.373 ----- RESID 33 (V): 8.201 -0.004 -0.215 -0.350 0.472 0.585 RESID 34 (T): -2.491 -0.027 0.772 -1.262 2.091 -0.057 RESID 35 (G): 1.719 ----- 0.960 0.671 ----- 0.352 RESID 36 (S): 1.546 -0.047 0.620 -0.147 -0.290 0.597 RESID 37 (W): 0.413 -0.236 0.765 0.686 0.156 -0.096 RESID 38 (K): 3.299 -0.083 -2.112 1.738 1.540 -0.173 RESID 39 (K): -1.836 0.833 1.337 -0.669 0.297 -0.175 RESID 40 (N): -1.447 0.235 1.621 -1.882 -1.849 -0.326 RESID 41 (Q): -5.019 0.077 -0.624 -0.219 -0.383 0.095 RESID 42 (Y): 2.649 0.145 -0.779 -0.140 -0.051 -0.520 RESID 43 (G): -2.219 ----- -0.776 -0.070 ----- 0.155 RESID 44 (T): 3.473 -0.795 0.451 -0.028 -0.904 0.574 RESID 45 (W): 0.752 0.206 -0.414 0.451 0.615 -1.024 RESID 46 (Y): 2.435 0.278 -0.295 1.213 2.200 0.943 RESID 47 (K): 0.204 -0.066 -1.764 0.907 -0.447 -0.488 RESID 48 (P): ----- -0.017 0.547 -0.382 0.447 ----- RESID 49 (E): 1.218 -0.406 -3.374 1.734 0.548 -0.692 RESID 50 (N): -2.152 -0.169 -0.163 -1.038 0.619 -0.382 RESID 51 (A): -2.685 -0.029 -1.718 0.652 -2.907 -1.303 RESID 52 (T): -1.280 -0.223 -0.198 1.057 -0.515 -0.598 RESID 53 (F): 1.508 0.123 0.174 -0.807 0.121 0.142 RESID 54 (V): -0.829 -0.229 1.638 -0.243 -0.398 -0.231 RESID 55 (N): 0.202 0.029 1.071 0.273 -1.076 0.823 RESID 56 (G): 2.328 ----- -0.933 -1.657 ----- 0.082 RESID 57 (N): -5.422 -0.149 -0.372 -0.497 -1.389 -0.382 RESID 58 (Q): 2.238 0.276 -0.385 -0.194 0.783 0.015 RESID 59 (P): ----- 0.225 0.419 -0.603 0.704 ----- RESID 60 (I): -5.005 0.110 -0.063 0.583 2.186 -0.725 RESID 61 (V): -0.640 -0.232 0.326 2.637 -0.766 -0.307 RESID 62 (T): -4.701 0.283 0.876 0.208 0.119 -0.958 RESID 63 (R): -3.163 0.036 0.083 -0.726 1.526 0.284 RESID 64 (I): -1.934 0.376 1.921 -0.701 -0.837 0.444 RESID 65 (G): -0.786 ----- 0.319 1.598 ----- 0.155 RESID 66 (S): -0.118 -0.416 -1.220 -0.079 -1.673 0.109 RESID 67 (P): ----- -1.214 -4.365 -1.742 -5.279 ----- RESID 68 (F): -6.917 0.069 1.394 -1.358 1.057 -0.506 RESID 69 (L): -2.710 -0.194 -0.590 -0.242 -1.123 -0.473 RESID 70 (N): -2.211 0.122 0.852 -0.569 -0.341 -0.380 RESID 71 (A): -1.171 -0.019 -1.300 1.076 -0.541 -0.085 RESID 72 (P): ----- 0.044 0.476 -0.415 0.278 ----- RESID 73 (V): 3.119 -0.136 0.737 3.022 -1.607 0.235 RESID 74 (G): 5.580 ----- -0.121 0.022 ----- -0.014 RESID 75 (G): -2.874 ----- 1.037 -0.448 ----- -0.435 RESID 76 (N): -4.186 0.355 1.205 -0.485 -2.231 0.101 RESID 77 (L): 1.173 -0.034 -0.018 1.044 -0.230 0.904 RESID 78 (P): ----- -0.170 1.564 0.486 -0.010 ----- RESID 79 (A): 2.806 0.214 1.927 0.565 -0.563 0.416 RESID 80 (G): -0.132 ----- -0.332 1.194 ----- -0.611 RESID 81 (A): -1.322 -0.219 -0.476 0.876 1.111 0.082 RESID 82 (T): -4.846 0.516 1.123 0.212 1.496 -0.196 RESID 83 (I): -1.665 0.018 -0.122 -0.036 1.809 0.378 RESID 84 (V): 0.242 0.021 1.404 1.931 -2.317 -0.468 RESID 85 (Y): 2.051 0.337 0.169 0.612 1.104 0.064 RESID 86 (D): -3.021 0.593 1.741 0.872 1.179 0.142 RESID 87 (E): 4.724 -0.154 -0.924 -0.076 1.423 0.307 RESID 88 (V): -3.704 0.820 0.824 -1.203 0.818 -0.353 RESID 89 (C): -6.297 0.153 0.581 0.163 1.859 -0.213 RESID 90 (I): -0.934 0.719 1.641 0.745 2.402 0.396 RESID 91 (Q): -3.097 -0.232 1.424 1.982 -0.059 0.518 RESID 92 (A): 0.212 0.445 0.879 -0.269 -0.037 0.842 RESID 93 (G): -5.953 ----- 1.211 1.304 ----- 1.015 RESID 94 (H): -1.704 -0.362 0.926 0.302 -2.546 -0.085 RESID 95 (I): -2.425 0.670 0.913 1.255 -1.394 0.083 RESID 96 (W): -2.489 -0.147 0.051 -0.730 0.201 0.444 RESID 97 (I): -5.335 0.316 -0.204 0.137 0.373 -0.215 RESID 98 (G): -3.947 ----- -0.603 1.093 ----- 0.017 RESID 99 (Y): -4.138 -0.244 -0.566 1.491 -0.498 -0.055 RESID 100 (N): -2.091 -0.106 0.353 -0.499 -1.592 0.054 RESID 101 (A): -1.011 -0.144 0.300 0.319 0.707 0.272 RESID 102 (Y): 2.841 -0.008 -0.406 0.123 -0.059 0.284 RESID 103 (N): -3.558 -0.246 -0.236 -0.680 -1.017 -0.064 RESID 104 (G): 0.218 ----- 0.942 0.161 ----- 0.015 RESID 105 (N): -0.334 -0.038 -0.432 0.815 -0.031 -0.086 RESID 106 (R): -0.781 0.103 -0.580 -0.948 0.816 0.055 RESID 107 (V): 2.580 0.210 -1.539 0.584 0.479 0.219 RESID 108 (Y): -3.997 -0.197 0.089 0.447 0.784 -0.256 RESID 109 (C): 2.662 0.335 -1.564 -1.413 -1.450 0.837 RESID 110 (P): ----- 0.944 -1.478 -1.252 -1.231 ----- RESID 111 (V): -2.962 0.929 -0.490 -3.905 3.470 0.896 RESID 112 (R): -4.401 -1.369 0.631 0.654 -1.208 -1.159 RESID 113 (T): -7.418 0.556 0.530 -2.830 1.605 1.145 RESID 114 (C): -3.478 -0.683 0.334 2.133 -0.996 -0.411 RESID 115 (Q): 4.654 0.000 0.973 -0.028 -1.853 -0.654 RESID 116 (G): 4.535 ----- -0.403 -0.653 ----- 0.350 RESID 117 (V): -4.823 -0.325 -1.526 0.176 -1.602 -0.015 RESID 118 (P): ----- 0.447 ----- -0.655 -1.202 ----- RESID 119 (P): ----- -0.097 -0.452 0.343 1.585 ----- RESID 120 (N): 5.709 0.433 -0.769 0.378 0.757 0.675 RESID 121 (H): -0.461 -0.405 0.278 2.192 0.175 0.871 RESID 122 (I): -4.732 -0.117 0.424 -0.616 1.584 -0.112 RESID 123 (P): ----- -0.221 0.899 0.498 -0.090 ----- RESID 124 (G): 3.960 ----- 1.562 -1.462 ----- 0.737 RESID 125 (V): 0.908 0.180 0.869 0.451 0.293 0.305 RESID 126 (A): -1.912 -0.028 2.291 1.660 -0.102 0.487 RESID 127 (W): -0.211 0.208 -0.736 -0.289 -2.371 -0.306 RESID 128 (G): -1.660 ----- -0.684 0.955 ----- -0.343 RESID 129 (V): -0.946 -0.092 -1.682 -0.399 1.129 -0.158 RESID 130 (F): -2.597 0.256 -0.108 -0.350 -0.779 -0.311 DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 115 Average Difference: 0.587 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 143 Average Difference: -0.054 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 127 Average Difference: -0.125 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 128 Average Difference: 0.007 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 113 Average Difference: -0.102 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 115 Average Difference: -0.032 +/- 0.482 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.761 0.005 RESID 2 (N): C 174.930 174.930 174.834 0.096 RESID 2 (N): CA 53.209 53.209 53.855 -0.646 RESID 2 (N): CB 39.213 39.213 39.057 0.156 RESID 3 (A): N 124.643 124.643 127.235 -2.592 RESID 3 (A): HA 4.264 4.264 4.161 0.103 RESID 3 (A): C 177.790 177.790 177.147 0.643 RESID 3 (A): CA 52.837 52.837 52.341 0.496 RESID 3 (A): CB 19.240 19.240 19.058 0.182 RESID 3 (A): H 8.386 8.386 8.355 0.031 RESID 4 (K): N 120.203 120.203 115.370 4.833 RESID 4 (K): HA 4.223 4.223 4.109 0.114 RESID 4 (K): C 176.230 176.230 175.227 1.003 RESID 4 (K): CA 56.534 56.534 57.130 -0.596 RESID 4 (K): CB 32.811 32.811 30.954 1.857 RESID 4 (K): H 8.300 8.300 8.644 -0.344 RESID 5 (N): N 119.229 119.229 117.540 1.689 RESID 5 (N): HA 4.668 4.668 4.761 -0.093 RESID 5 (N): C 175.033 175.033 173.325 1.708 RESID 5 (N): CA 53.125 53.125 52.688 0.438 RESID 5 (N): CB 38.777 38.777 39.822 -1.045 RESID 5 (N): H 8.320 8.320 7.668 0.652 RESID 6 (Y): N 120.593 120.593 124.310 -3.717 RESID 6 (Y): HA 4.510 4.510 4.737 -0.227 RESID 6 (Y): C 175.554 175.554 174.926 0.628 RESID 6 (Y): CA 58.213 58.213 57.819 0.394 RESID 6 (Y): CB 38.601 38.601 39.222 -0.621 RESID 6 (Y): H 8.087 8.087 8.522 -0.435 RESID 7 (M): N 121.477 121.477 122.938 -1.461 RESID 7 (M): HA 4.391 4.391 4.711 -0.320 RESID 7 (M): C 175.609 175.609 174.647 0.962 RESID 7 (M): CA 55.494 55.494 55.092 0.402 RESID 7 (M): CB 32.970 32.970 34.181 -1.211 RESID 7 (M): H 8.121 8.121 8.426 -0.305 RESID 8 (D): N 121.704 121.704 127.939 -6.235 RESID 8 (D): HA 4.555 4.555 4.764 -0.209 RESID 8 (D): C 176.344 176.344 175.036 1.308 RESID 8 (D): CA 54.471 54.471 54.094 0.377 RESID 8 (D): CB 41.322 41.322 40.484 0.838 RESID 8 (D): H 8.189 8.189 8.514 -0.325 RESID 9 (K): N 122.168 122.168 123.970 -1.802 RESID 9 (K): HA 4.307 4.307 4.525 -0.218 RESID 9 (K): C 177.267 177.267 176.011 1.256 RESID 9 (K): CA 56.622 56.622 56.887 -0.265 RESID 9 (K): CB 32.765 32.765 32.959 -0.194 RESID 9 (K): H 8.335 8.335 7.702 0.633 RESID 10 (G): N 109.505 109.505 112.153 -2.648 RESID 10 (G): C 174.568 174.568 175.044 -0.476 RESID 10 (G): CA 45.583 45.583 45.309 0.274 RESID 10 (G): H 8.497 8.497 8.528 -0.031 RESID 11 (T): N 113.312 113.312 119.326 -6.014 RESID 11 (T): HA 4.396 4.396 4.092 0.304 RESID 11 (T): C 174.719 174.719 174.283 0.436 RESID 11 (T): CA 61.779 61.779 64.372 -2.593 RESID 11 (T): CB 69.963 69.963 68.311 1.652 RESID 11 (T): H 8.081 8.081 7.743 0.338 RESID 12 (S): N 118.272 118.272 118.434 -0.162 RESID 12 (S): HA 4.499 4.499 4.140 0.359 RESID 12 (S): C 174.766 174.766 174.058 0.708 RESID 12 (S): CA 58.432 58.432 59.740 -1.308 RESID 12 (S): CB 63.986 63.986 62.614 1.372 RESID 12 (S): H 8.413 8.413 8.639 -0.226 RESID 13 (S): N 118.106 118.106 118.174 -0.068 RESID 13 (S): HA 4.518 4.518 4.449 0.069 RESID 13 (S): C 174.674 174.674 173.335 1.339 RESID 13 (S): CA 58.607 58.607 58.167 0.440 RESID 13 (S): CB 63.869 63.869 62.343 1.526 RESID 13 (S): H 8.414 8.414 7.864 0.550 RESID 14 (S): N 117.724 117.724 120.283 -2.559 RESID 14 (S): HA 4.535 4.535 4.671 -0.136 RESID 14 (S): C 174.743 174.743 173.587 1.156 RESID 14 (S): CA 58.630 58.630 58.218 0.412 RESID 14 (S): CB 63.798 63.798 65.940 -2.142 RESID 14 (S): H 8.379 8.379 7.811 0.568 RESID 15 (T): N 116.549 116.549 120.188 -3.639 RESID 15 (T): HA 4.336 4.336 4.406 -0.070 RESID 15 (T): C 174.310 174.310 173.941 0.369 RESID 15 (T): CA 62.161 62.161 62.017 0.144 RESID 15 (T): CB 69.603 69.603 68.501 1.102 RESID 15 (T): H 8.195 8.195 8.523 -0.328 RESID 16 (V): N 123.406 123.406 122.235 1.171 RESID 16 (V): HA 4.102 4.102 4.167 -0.065 RESID 16 (V): C 175.934 175.934 175.752 0.182 RESID 16 (V): CA 62.512 62.512 62.583 -0.070 RESID 16 (V): CB 32.738 32.738 32.949 -0.211 RESID 16 (V): H 8.121 8.121 7.811 0.310 RESID 17 (V): N 125.445 125.445 121.579 3.866 RESID 17 (V): HA 4.085 4.085 4.101 -0.016 RESID 17 (V): C 176.102 176.102 175.426 0.676 RESID 17 (V): CA 62.279 62.279 62.233 0.046 RESID 17 (V): CB 32.677 32.677 31.927 0.750 RESID 17 (V): H 8.293 8.293 8.096 0.197 RESID 18 (K): N 126.281 126.281 128.062 -1.781 RESID 18 (K): HA 4.342 4.342 4.408 -0.066 RESID 18 (K): C 176.138 176.138 175.297 0.841 RESID 18 (K): CA 56.205 56.205 55.373 0.832 RESID 18 (K): CB 33.146 33.146 31.751 1.395 RESID 18 (K): H 8.478 8.478 8.615 -0.137 RESID 19 (D): N 121.904 121.904 123.779 -1.875 RESID 19 (D): HA 4.564 4.564 4.631 -0.067 RESID 19 (D): C 176.698 176.698 177.158 -0.460 RESID 19 (D): CA 54.385 54.385 54.144 0.241 RESID 19 (D): CB 41.223 41.223 42.949 -1.726 RESID 19 (D): H 8.379 8.379 8.097 0.282 RESID 20 (G): N 109.177 109.177 110.160 -0.983 RESID 20 (G): C 174.374 174.374 174.306 0.068 RESID 20 (G): CA 45.638 45.638 45.045 0.593 RESID 20 (G): H 8.390 8.390 8.657 -0.267 RESID 21 (K): N 120.814 120.814 119.008 1.806 RESID 21 (K): HA 4.389 4.389 3.986 0.403 RESID 21 (K): C 177.041 177.041 175.694 1.347 RESID 21 (K): CA 56.576 56.576 56.485 0.091 RESID 21 (K): CB 33.090 33.090 29.352 3.738 RESID 21 (K): H 8.229 8.229 8.592 -0.363 RESID 22 (T): N 115.105 115.105 117.135 -2.030 RESID 22 (T): HA 4.393 4.393 4.431 -0.038 RESID 22 (T): C 174.607 174.607 174.750 -0.143 RESID 22 (T): CA 61.880 61.880 62.682 -0.802 RESID 22 (T): CB 69.736 69.736 68.866 0.870 RESID 22 (T): H 8.237 8.237 8.231 0.006 RESID 24 (S): HA 4.486 4.486 4.326 0.160 RESID 24 (S): C 174.299 174.299 174.059 0.240 RESID 24 (S): CA 58.547 58.547 59.419 -0.872 RESID 24 (S): CB 63.787 63.787 61.440 2.347 RESID 25 (A): N 125.891 125.891 129.422 -3.531 RESID 25 (A): HA 4.376 4.376 4.072 0.304 RESID 25 (A): C 177.660 177.660 176.795 0.865 RESID 25 (A): CA 52.629 52.629 52.635 -0.006 RESID 25 (A): CB 19.291 19.291 17.872 1.419 RESID 25 (A): H 8.328 8.328 8.195 0.133 RESID 26 (S): N 115.155 115.155 119.004 -3.849 RESID 26 (S): HA 4.486 4.486 4.467 0.019 RESID 26 (S): C 174.291 174.291 175.031 -0.740 RESID 26 (S): CA 58.237 58.237 59.129 -0.892 RESID 26 (S): CB 63.917 63.917 63.588 0.329 RESID 26 (S): H 8.267 8.267 8.493 -0.226 RESID 27 (T): N 118.324 118.324 119.579 -1.255 RESID 27 (T): HA 4.627 4.627 4.234 0.393 RESID 27 (T): C 172.782 172.782 172.843 -0.061 RESID 27 (T): CA 59.748 59.748 62.343 -2.595 RESID 27 (T): CB 69.702 69.702 68.556 1.146 RESID 27 (T): H 8.164 8.164 8.500 -0.336 RESID 28 (P): HA 4.403 4.403 4.279 0.124 RESID 28 (P): C 176.630 176.630 177.163 -0.533 RESID 28 (P): CA 63.250 63.250 63.502 -0.252 RESID 28 (P): CB 32.165 32.165 31.892 0.274 RESID 29 (A): N 124.263 124.263 119.430 4.833 RESID 29 (A): HA 4.349 4.349 4.084 0.265 RESID 29 (A): C 177.974 177.974 176.909 1.065 RESID 29 (A): CA 52.655 52.655 53.073 -0.418 RESID 29 (A): CB 19.277 19.277 17.748 1.529 RESID 29 (A): H 8.432 8.432 7.808 0.624 RESID 30 (T): N 113.368 113.368 117.218 -3.850 RESID 30 (T): HA 4.281 4.281 4.421 -0.140 RESID 30 (T): C 174.257 174.257 174.335 -0.078 RESID 30 (T): CA 61.656 61.656 63.703 -2.047 RESID 30 (T): CB 69.801 69.801 68.379 1.421 RESID 30 (T): H 8.106 8.106 8.285 -0.179 RESID 31 (R): N 124.700 124.700 126.472 -1.772 RESID 31 (R): HA 4.650 4.650 4.630 0.020 RESID 31 (R): C 174.094 174.094 174.555 -0.461 RESID 31 (R): CA 54.051 54.051 55.940 -1.889 RESID 31 (R): CB 30.374 30.374 30.659 -0.285 RESID 31 (R): H 8.318 8.318 8.144 0.174 RESID 32 (P): HA 4.499 4.499 4.379 0.120 RESID 32 (P): C 177.065 177.065 176.266 0.799 RESID 32 (P): CA 63.060 63.060 62.852 0.207 RESID 32 (P): CB 32.157 32.157 31.884 0.273 RESID 33 (V): N 120.890 120.890 120.194 0.696 RESID 33 (V): HA 4.208 4.208 4.106 0.102 RESID 33 (V): C 176.668 176.668 176.369 0.299 RESID 33 (V): CA 62.608 62.608 62.932 -0.324 RESID 33 (V): CB 32.747 32.747 31.278 1.469 RESID 33 (V): H 8.447 8.447 8.306 0.141 RESID 34 (T): N 116.709 116.709 118.766 -2.057 RESID 34 (T): HA 4.377 4.377 5.245 -0.868 RESID 34 (T): C 174.791 174.791 176.118 -1.327 RESID 34 (T): CA 61.700 61.700 60.684 1.016 RESID 34 (T): CB 69.697 69.697 68.831 0.866 RESID 34 (T): H 8.221 8.221 8.341 -0.120 RESID 35 (G): N 111.182 111.182 111.258 -0.076 RESID 35 (G): C 173.940 173.940 176.261 -2.321 RESID 35 (G): CA 45.656 45.656 46.997 -1.341 RESID 35 (G): H 8.376 8.376 8.276 0.100 RESID 36 (S): N 116.779 116.779 116.776 0.003 RESID 36 (S): HA 4.456 4.456 4.355 0.101 RESID 36 (S): C 173.880 173.880 174.410 -0.530 RESID 36 (S): CA 58.255 58.255 59.221 -0.966 RESID 36 (S): CB 64.195 64.195 63.320 0.875 RESID 36 (S): H 8.456 8.456 8.381 0.075 RESID 37 (W): N 121.744 121.744 121.560 0.184 RESID 37 (W): HA 4.528 4.528 4.886 -0.358 RESID 37 (W): C 176.500 176.500 175.075 1.425 RESID 37 (W): CA 58.090 58.090 56.991 1.099 RESID 37 (W): CB 31.007 31.007 30.115 0.892 RESID 37 (W): H 8.171 8.171 8.076 0.095 RESID 38 (K): N 123.158 123.158 122.792 0.366 RESID 38 (K): HA 4.626 4.626 4.765 -0.139 RESID 38 (K): C 172.839 172.839 174.990 -2.151 RESID 38 (K): CA 55.156 55.156 53.593 1.563 RESID 38 (K): CB 36.656 36.656 36.103 0.553 RESID 38 (K): H 8.736 8.736 8.958 -0.222 RESID 39 (K): N 121.526 121.526 124.735 -3.209 RESID 39 (K): HA 4.740 4.740 4.718 0.022 RESID 39 (K): C 177.510 177.510 175.772 1.738 RESID 39 (K): CA 54.316 54.316 54.552 -0.236 RESID 39 (K): CB 33.357 33.357 33.477 -0.120 RESID 39 (K): H 8.123 8.123 8.348 -0.225 RESID 40 (N): N 123.988 123.988 124.593 -0.605 RESID 40 (N): HA 5.056 5.056 5.022 0.034 RESID 40 (N): C 177.524 177.524 175.665 1.859 RESID 40 (N): CA 50.840 50.840 51.618 -0.778 RESID 40 (N): CB 39.156 39.156 39.909 -0.753 RESID 40 (N): H 8.583 8.583 8.821 -0.238 RESID 41 (Q): N 116.529 116.529 115.639 0.890 RESID 41 (Q): HA 4.060 4.060 4.136 -0.076 RESID 41 (Q): C 175.829 175.829 175.900 -0.071 RESID 41 (Q): CA 57.761 57.761 56.681 1.080 RESID 41 (Q): CB 27.947 27.947 28.110 -0.163 RESID 41 (Q): H 8.856 8.856 8.718 0.138 RESID 42 (Y): N 119.255 119.255 117.713 1.542 RESID 42 (Y): HA 4.651 4.651 4.641 0.010 RESID 42 (Y): C 175.782 175.782 176.458 -0.676 RESID 42 (Y): CA 57.120 57.120 57.727 -0.607 RESID 42 (Y): CB 38.118 38.118 38.643 -0.525 RESID 42 (Y): H 7.604 7.604 7.591 0.013 RESID 43 (G): N 106.354 106.354 108.626 -2.272 RESID 43 (G): C 173.297 173.297 174.601 -1.304 RESID 43 (G): CA 45.163 45.163 45.489 -0.327 RESID 43 (G): H 7.993 7.993 7.678 0.315 RESID 44 (T): N 120.062 120.062 116.530 3.532 RESID 44 (T): HA 4.176 4.176 4.899 -0.723 RESID 44 (T): C 173.969 173.969 173.482 0.487 RESID 44 (T): CA 62.132 62.132 63.068 -0.936 RESID 44 (T): CB 68.989 68.989 70.963 -1.974 RESID 44 (T): H 7.781 7.781 8.027 -0.246 RESID 45 (W): N 129.666 129.666 126.991 2.675 RESID 45 (W): HA 5.676 5.676 5.551 0.125 RESID 45 (W): C 175.999 175.999 175.868 0.131 RESID 45 (W): CA 56.606 56.606 56.265 0.341 RESID 45 (W): CB 30.641 30.641 30.829 -0.188 RESID 45 (W): H 8.041 8.041 8.749 -0.708 RESID 46 (Y): N 122.938 122.938 119.647 3.291 RESID 46 (Y): HA 6.338 6.338 6.087 0.251 RESID 46 (Y): C 173.663 173.663 173.934 -0.271 RESID 46 (Y): CA 56.307 56.307 54.979 1.328 RESID 46 (Y): CB 44.125 44.125 41.997 2.128 RESID 46 (Y): H 10.329 10.329 9.481 0.848 RESID 47 (K): N 118.986 118.986 119.848 -0.862 RESID 47 (K): HA 4.771 4.771 5.070 -0.299 RESID 47 (K): C 172.462 172.462 174.179 -1.717 RESID 47 (K): CA 53.712 53.712 52.217 1.495 RESID 47 (K): CB 34.118 34.118 33.674 0.444 RESID 47 (K): H 8.923 8.923 9.115 -0.192 RESID 48 (P): HA 4.802 4.802 4.967 -0.165 RESID 48 (P): C 176.747 176.747 176.087 0.660 RESID 48 (P): CA 62.665 62.665 62.343 0.322 RESID 48 (P): CB 32.039 32.039 31.580 0.459 RESID 49 (E): N 125.285 125.285 122.634 2.651 RESID 49 (E): HA 3.988 3.988 4.354 -0.366 RESID 49 (E): C 170.927 170.927 174.445 -3.518 RESID 49 (E): CA 57.870 57.870 56.347 1.523 RESID 49 (E): CB 33.230 33.230 33.048 0.182 RESID 49 (E): H 7.771 7.771 8.717 -0.946 RESID 50 (N): N 122.328 122.328 124.550 -2.222 RESID 50 (N): HA 5.398 5.398 5.456 -0.058 RESID 50 (N): C 173.648 173.648 173.869 -0.221 RESID 50 (N): CA 51.686 51.686 52.980 -1.294 RESID 50 (N): CB 39.646 39.646 39.289 0.357 RESID 50 (N): H 8.148 8.148 8.547 -0.399 RESID 51 (A): N 126.527 126.527 129.244 -2.717 RESID 51 (A): HA 4.453 4.453 4.529 -0.076 RESID 51 (A): C 172.872 172.872 174.513 -1.641 RESID 51 (A): CA 51.597 51.597 51.037 0.560 RESID 51 (A): CB 19.670 19.670 22.796 -3.126 RESID 51 (A): H 7.085 7.085 8.357 -1.272 RESID 52 (T): N 112.831 112.831 115.234 -2.403 RESID 52 (T): HA 5.167 5.167 4.826 0.341 RESID 52 (T): C 172.852 172.852 173.260 -0.408 RESID 52 (T): CA 62.232 62.232 61.847 0.385 RESID 52 (T): CB 71.068 71.068 70.536 0.532 RESID 52 (T): H 8.036 8.036 8.107 -0.071 RESID 53 (F): N 127.883 127.883 126.577 1.306 RESID 53 (F): HA 5.323 5.323 5.171 0.152 RESID 53 (F): C 172.928 172.928 172.831 0.097 RESID 53 (F): CA 55.275 55.275 56.171 -0.896 RESID 53 (F): CB 43.205 43.205 43.434 -0.229 RESID 53 (F): H 9.714 9.714 9.480 0.234 RESID 54 (V): N 127.284 127.284 126.988 0.296 RESID 54 (V): HA 4.320 4.320 4.467 -0.147 RESID 54 (V): C 175.842 175.842 173.983 1.859 RESID 54 (V): CA 60.152 60.152 60.277 -0.125 RESID 54 (V): CB 31.738 31.738 33.084 -1.346 RESID 54 (V): H 8.583 8.583 8.719 -0.136 RESID 55 (N): N 125.723 125.723 126.261 -0.538 RESID 55 (N): HA 4.160 4.160 4.379 -0.219 RESID 55 (N): C 176.333 176.333 175.906 0.427 RESID 55 (N): CA 53.589 53.589 53.326 0.263 RESID 55 (N): CB 38.645 38.645 40.021 -1.376 RESID 55 (N): H 8.970 8.970 8.443 0.527 RESID 56 (G): N 114.389 114.389 112.896 1.493 RESID 56 (G): C 173.882 173.882 174.610 -0.728 RESID 56 (G): CA 44.676 44.676 46.075 -1.399 RESID 56 (G): H 8.360 8.360 8.421 -0.061 RESID 57 (N): N 115.511 115.511 116.501 -0.990 RESID 57 (N): HA 4.511 4.511 4.859 -0.348 RESID 57 (N): C 174.741 174.741 174.995 -0.254 RESID 57 (N): CA 54.213 54.213 52.652 1.561 RESID 57 (N): CB 38.629 38.629 40.315 -1.686 RESID 57 (N): H 8.149 8.149 7.912 0.237 RESID 58 (Q): N 118.128 118.128 119.679 -1.551 RESID 58 (Q): HA 4.960 4.960 4.715 0.245 RESID 58 (Q): C 172.603 172.603 173.274 -0.671 RESID 58 (Q): CA 52.633 52.633 53.166 -0.533 RESID 58 (Q): CB 30.568 30.568 31.585 -1.017 RESID 58 (Q): H 7.702 7.702 7.936 -0.234 RESID 59 (P): HA 4.940 4.940 4.669 0.271 RESID 59 (P): C 176.506 176.506 176.212 0.294 RESID 59 (P): CA 62.256 62.256 62.909 -0.653 RESID 59 (P): CB 32.660 32.660 31.837 0.823 RESID 60 (I): N 120.974 120.974 126.657 -5.683 RESID 60 (I): HA 4.274 4.274 4.218 0.056 RESID 60 (I): C 175.190 175.190 175.206 -0.016 RESID 60 (I): CA 60.687 60.687 60.096 0.591 RESID 60 (I): CB 42.745 42.745 40.672 2.074 RESID 60 (I): H 8.126 8.126 9.005 -0.879 RESID 61 (V): N 128.224 128.224 129.507 -1.283 RESID 61 (V): HA 4.113 4.113 4.267 -0.154 RESID 61 (V): C 175.973 175.973 176.036 -0.063 RESID 61 (V): CA 64.276 64.276 62.155 2.121 RESID 61 (V): CB 31.930 31.930 31.695 0.235 RESID 61 (V): H 8.421 8.421 8.746 -0.325 RESID 62 (T): N 118.454 118.454 121.776 -3.322 RESID 62 (T): HA 5.021 5.021 4.837 0.184 RESID 62 (T): C 174.936 174.936 173.958 0.978 RESID 62 (T): CA 61.286 61.286 61.196 0.090 RESID 62 (T): CB 71.133 71.133 71.544 -0.411 RESID 62 (T): H 7.989 7.989 8.682 -0.693 RESID 63 (R): N 118.225 118.225 118.638 -0.413 RESID 63 (R): HA 5.429 5.429 5.353 0.076 RESID 63 (R): C 175.607 175.607 174.950 0.657 RESID 63 (R): CA 52.647 52.647 53.501 -0.854 RESID 63 (R): CB 33.603 33.603 33.899 -0.296 RESID 63 (R): H 9.336 9.336 8.900 0.436 RESID 64 (I): N 119.746 119.746 119.982 -0.236 RESID 64 (I): HA 4.465 4.465 4.590 -0.125 RESID 64 (I): C 179.206 179.206 177.584 1.622 RESID 64 (I): CA 60.189 60.189 60.023 0.166 RESID 64 (I): CB 38.248 38.248 39.061 -0.813 RESID 64 (I): H 8.741 8.741 8.417 0.324 RESID 65 (G): N 116.059 116.059 117.037 -0.978 RESID 65 (G): C 174.185 174.185 173.349 0.836 RESID 65 (G): CA 47.671 47.671 46.150 1.521 RESID 65 (G): H 9.316 9.316 9.378 -0.062 RESID 66 (S): N 114.840 114.840 114.369 0.471 RESID 66 (S): HA 4.160 4.160 4.002 0.158 RESID 66 (S): C 170.281 170.281 171.289 -1.008 RESID 66 (S): CA 56.207 56.207 55.461 0.746 RESID 66 (S): CB 63.737 63.737 65.260 -1.524 RESID 66 (S): H 7.412 7.412 7.022 0.390 RESID 67 (P): HA 2.639 2.639 3.667 -1.028 RESID 67 (P): C 170.030 170.030 174.115 -4.085 RESID 67 (P): CA 59.670 59.670 61.718 -2.047 RESID 67 (P): CB 25.910 25.910 31.143 -5.233 RESID 68 (F): N 111.778 111.778 118.944 -7.166 RESID 68 (F): HA 4.493 4.493 4.407 0.086 RESID 68 (F): C 177.055 177.055 174.771 2.284 RESID 68 (F): CA 55.628 55.628 56.808 -1.180 RESID 68 (F): CB 43.358 43.358 40.772 2.586 RESID 68 (F): H 6.610 6.610 6.971 -0.361 RESID 69 (L): N 119.491 119.491 120.920 -1.429 RESID 69 (L): HA 4.313 4.313 4.540 -0.227 RESID 69 (L): C 176.326 176.326 177.445 -1.119 RESID 69 (L): CA 56.231 56.231 56.960 -0.729 RESID 69 (L): CB 40.870 40.870 41.893 -1.023 RESID 69 (L): H 8.388 8.388 8.385 0.003 RESID 70 (N): N 112.229 112.229 116.792 -4.563 RESID 70 (N): HA 4.842 4.842 4.722 0.120 RESID 70 (N): C 175.620 175.620 174.188 1.432 RESID 70 (N): CA 51.668 51.668 52.769 -1.101 RESID 70 (N): CB 37.653 37.653 37.629 0.024 RESID 70 (N): H 7.675 7.675 8.428 -0.753 RESID 71 (A): N 123.955 123.955 123.095 0.860 RESID 71 (A): HA 4.559 4.559 4.550 0.009 RESID 71 (A): C 174.274 174.274 175.175 -0.901 RESID 71 (A): CA 51.470 51.470 50.063 1.407 RESID 71 (A): CB 17.843 17.843 18.770 -0.927 RESID 71 (A): H 7.152 7.152 7.382 -0.230 RESID 72 (P): HA 4.413 4.413 4.271 0.142 RESID 72 (P): C 176.342 176.342 175.812 0.530 RESID 72 (P): CA 63.119 63.119 63.462 -0.343 RESID 72 (P): CB 32.156 32.156 31.788 0.368 RESID 73 (V): N 121.078 121.078 119.049 2.029 RESID 73 (V): HA 4.284 4.284 4.154 0.130 RESID 73 (V): C 177.864 177.864 177.300 0.564 RESID 73 (V): CA 63.277 63.277 59.835 3.442 RESID 73 (V): CB 32.724 32.724 33.489 -0.765 RESID 73 (V): H 8.328 8.328 8.111 0.217 RESID 74 (G): N 114.118 114.118 109.364 4.754 RESID 74 (G): C 173.963 173.963 173.630 0.333 RESID 74 (G): CA 44.785 44.785 44.844 -0.059 RESID 74 (G): H 8.781 8.781 8.803 -0.022 RESID 75 (G): N 107.324 107.324 108.354 -1.030 RESID 75 (G): C 173.460 173.460 172.297 1.163 RESID 75 (G): CA 43.748 43.748 45.288 -1.540 RESID 75 (G): H 7.278 7.278 7.980 -0.702 RESID 76 (N): N 119.682 119.682 123.100 -3.418 RESID 76 (N): HA 5.422 5.422 5.143 0.279 RESID 76 (N): C 175.760 175.760 174.553 1.207 RESID 76 (N): CA 52.277 52.277 52.675 -0.397 RESID 76 (N): CB 39.213 39.213 41.014 -1.801 RESID 76 (N): H 8.797 8.797 8.599 0.198 RESID 77 (L): N 129.545 129.545 127.774 1.771 RESID 77 (L): HA 4.871 4.871 4.929 -0.058 RESID 77 (L): C 174.374 174.374 174.451 -0.077 RESID 77 (L): CA 52.214 52.214 51.250 0.964 RESID 77 (L): CB 43.071 43.071 43.931 -0.860 RESID 77 (L): H 10.083 10.083 9.185 0.898 RESID 78 (P): HA 4.329 4.329 4.578 -0.249 RESID 78 (P): C 177.553 177.553 175.994 1.559 RESID 78 (P): CA 62.581 62.581 61.939 0.642 RESID 78 (P): CB 32.721 32.721 32.907 -0.186 RESID 79 (A): N 125.294 125.294 122.977 2.317 RESID 79 (A): HA 4.260 4.260 4.208 0.052 RESID 79 (A): C 179.984 179.984 178.168 1.816 RESID 79 (A): CA 53.178 53.178 52.908 0.270 RESID 79 (A): CB 18.246 18.246 18.870 -0.624 RESID 79 (A): H 8.585 8.585 8.188 0.397 RESID 80 (G): N 110.970 110.970 110.707 0.263 RESID 80 (G): C 173.499 173.499 173.887 -0.388 RESID 80 (G): CA 45.954 45.954 44.801 1.153 RESID 80 (G): H 8.004 8.004 8.674 -0.670 RESID 81 (A): N 122.249 122.249 123.685 -1.436 RESID 81 (A): HA 4.251 4.251 4.564 -0.313 RESID 81 (A): C 175.709 175.709 176.182 -0.473 RESID 81 (A): CA 52.765 52.765 51.731 1.034 RESID 81 (A): CB 20.853 20.853 19.880 0.974 RESID 81 (A): H 7.363 7.363 7.323 0.040 RESID 82 (T): N 114.980 114.980 119.596 -4.616 RESID 82 (T): HA 5.171 5.171 4.937 0.234 RESID 82 (T): C 174.618 174.618 173.551 1.067 RESID 82 (T): CA 62.118 62.118 62.147 -0.028 RESID 82 (T): CB 70.555 70.555 69.015 1.540 RESID 82 (T): H 8.181 8.181 8.389 -0.208 RESID 83 (I): N 127.480 127.480 129.036 -1.556 RESID 83 (I): HA 4.404 4.404 4.354 0.050 RESID 83 (I): C 173.926 173.926 174.156 -0.230 RESID 83 (I): CA 58.339 58.339 58.696 -0.357 RESID 83 (I): CB 42.228 42.228 41.206 1.022 RESID 83 (I): H 9.627 9.627 9.317 0.310 RESID 84 (V): N 128.246 128.246 128.178 0.068 RESID 84 (V): HA 4.673 4.673 4.235 0.438 RESID 84 (V): C 175.501 175.501 174.545 0.956 RESID 84 (V): CA 62.135 62.135 60.556 1.579 RESID 84 (V): CB 31.656 31.656 32.757 -1.101 RESID 84 (V): H 8.059 8.059 8.502 -0.443 RESID 85 (Y): N 126.862 126.862 124.266 2.596 RESID 85 (Y): HA 5.425 5.425 4.953 0.472 RESID 85 (Y): C 174.273 174.273 173.971 0.302 RESID 85 (Y): CA 55.811 55.811 55.762 0.049 RESID 85 (Y): CB 42.276 42.276 41.243 1.033 RESID 85 (Y): H 8.840 8.840 8.775 0.065 RESID 86 (D): N 115.086 115.086 116.885 -1.799 RESID 86 (D): HA 5.468 5.468 4.943 0.525 RESID 86 (D): C 177.943 177.943 175.823 2.120 RESID 86 (D): CA 54.203 54.203 54.077 0.126 RESID 86 (D): CB 43.575 43.575 43.600 -0.025 RESID 86 (D): H 8.843 8.843 8.902 -0.059 RESID 87 (E): N 124.208 124.208 121.000 3.208 RESID 87 (E): HA 5.115 5.115 5.205 -0.090 RESID 87 (E): C 173.613 173.613 174.378 -0.765 RESID 87 (E): CA 55.772 55.772 55.401 0.371 RESID 87 (E): CB 35.507 35.507 32.959 2.548 RESID 87 (E): H 8.121 8.121 8.080 0.041 RESID 88 (V): N 121.754 121.754 127.024 -5.270 RESID 88 (V): HA 5.714 5.714 4.708 1.006 RESID 88 (V): C 175.480 175.480 175.017 0.463 RESID 88 (V): CA 59.770 59.770 60.956 -1.186 RESID 88 (V): CB 35.644 35.644 32.496 3.148 RESID 88 (V): H 8.822 8.822 9.230 -0.408 RESID 89 (C): N 118.234 118.234 127.297 -9.063 RESID 89 (C): HA 6.299 6.299 5.720 0.579 RESID 89 (C): C 174.126 174.126 174.419 -0.293 RESID 89 (C): CA 56.085 56.085 57.722 -1.637 RESID 89 (C): CB 33.104 33.104 31.235 1.869 RESID 89 (C): H 9.404 9.404 9.619 -0.215 RESID 90 (I): N 122.085 122.085 125.551 -3.466 RESID 90 (I): HA 5.233 5.233 4.705 0.528 RESID 90 (I): C 176.210 176.210 174.612 1.598 RESID 90 (I): CA 61.559 61.559 61.083 0.476 RESID 90 (I): CB 41.489 41.489 38.535 2.954 RESID 90 (I): H 9.773 9.773 9.530 0.243 RESID 91 (Q): N 125.884 125.884 128.038 -2.154 RESID 91 (Q): HA 4.619 4.619 4.810 -0.191 RESID 91 (Q): C 176.019 176.019 174.568 1.451 RESID 91 (Q): CA 55.222 55.222 53.411 1.811 RESID 91 (Q): CB 31.193 31.193 32.469 -1.276 RESID 91 (Q): H 8.910 8.910 8.248 0.662 RESID 92 (A): N 131.300 131.300 129.126 2.174 RESID 92 (A): HA 4.524 4.524 4.072 0.452 RESID 92 (A): C 178.514 178.514 177.495 1.019 RESID 92 (A): CA 53.466 53.466 54.105 -0.639 RESID 92 (A): CB 18.269 18.269 18.385 -0.116 RESID 92 (A): H 9.888 9.888 8.969 0.919 RESID 93 (G): N 107.622 107.622 112.566 -4.944 RESID 93 (G): C 174.796 174.796 173.688 1.108 RESID 93 (G): CA 46.470 46.470 44.961 1.509 RESID 93 (G): H 9.675 9.675 8.381 1.294 RESID 94 (H): N 118.233 118.233 119.332 -1.099 RESID 94 (H): HA 4.826 4.826 5.309 -0.483 RESID 94 (H): C 173.575 173.575 173.009 0.566 RESID 94 (H): CA 56.220 56.220 55.115 1.105 RESID 94 (H): CB 31.733 31.733 34.343 -2.610 RESID 94 (H): H 8.337 8.337 8.429 -0.092 RESID 95 (I): N 118.964 118.964 121.374 -2.410 RESID 95 (I): HA 5.211 5.211 4.828 0.383 RESID 95 (I): C 174.555 174.555 173.788 0.767 RESID 95 (I): CA 60.982 60.982 59.495 1.487 RESID 95 (I): CB 38.783 38.783 40.253 -1.470 RESID 95 (I): H 8.116 8.116 7.790 0.326 RESID 96 (W): N 127.092 127.092 129.536 -2.444 RESID 96 (W): HA 5.477 5.477 5.385 0.092 RESID 96 (W): C 176.216 176.216 176.217 -0.001 RESID 96 (W): CA 54.243 54.243 55.208 -0.965 RESID 96 (W): CB 31.768 31.768 31.236 0.531 RESID 96 (W): H 9.869 9.869 9.408 0.461 RESID 97 (I): N 113.283 113.283 118.810 -5.527 RESID 97 (I): HA 5.472 5.472 5.264 0.208 RESID 97 (I): C 175.278 175.278 175.461 -0.183 RESID 97 (I): CA 59.184 59.184 59.016 0.168 RESID 97 (I): CB 39.649 39.649 39.041 0.608 RESID 97 (I): H 8.893 8.893 9.091 -0.198 RESID 98 (G): N 109.684 109.684 114.337 -4.653 RESID 98 (G): C 172.048 172.048 172.242 -0.194 RESID 98 (G): CA 45.120 45.120 43.392 1.728 RESID 98 (G): H 9.043 9.043 9.247 -0.204 RESID 99 (Y): N 117.809 117.809 120.082 -2.273 RESID 99 (Y): HA 4.908 4.908 5.461 -0.553 RESID 99 (Y): C 172.626 172.626 173.208 -0.582 RESID 99 (Y): CA 56.259 56.259 54.992 1.268 RESID 99 (Y): CB 40.147 40.147 41.177 -1.030 RESID 99 (Y): H 8.434 8.434 8.550 -0.116 RESID 100 (N): N 117.139 117.139 121.220 -4.081 RESID 100 (N): HA 5.286 5.286 5.158 0.128 RESID 100 (N): C 175.315 175.315 174.807 0.508 RESID 100 (N): CA 51.986 51.986 51.931 0.055 RESID 100 (N): CB 39.375 39.375 40.062 -0.687 RESID 100 (N): H 8.844 8.844 8.740 0.104 RESID 101 (A): N 126.218 126.218 129.360 -3.142 RESID 101 (A): HA 4.637 4.637 4.590 0.047 RESID 101 (A): C 179.095 179.095 178.346 0.749 RESID 101 (A): CA 51.212 51.212 50.438 0.774 RESID 101 (A): CB 20.642 20.642 20.342 0.300 RESID 101 (A): H 8.870 8.870 8.816 0.054 RESID 102 (Y): N 121.067 121.067 117.994 3.073 RESID 102 (Y): HA 4.339 4.339 4.245 0.094 RESID 102 (Y): C 175.986 175.986 176.477 -0.491 RESID 102 (Y): CA 60.144 60.144 60.034 0.110 RESID 102 (Y): CB 37.653 37.653 37.951 -0.298 RESID 102 (Y): H 8.720 8.720 8.678 0.042 RESID 103 (N): N 115.289 115.289 118.022 -2.733 RESID 103 (N): HA 4.412 4.412 4.702 -0.290 RESID 103 (N): C 175.963 175.963 176.152 -0.189 RESID 103 (N): CA 52.246 52.246 52.903 -0.657 RESID 103 (N): CB 37.245 37.245 38.988 -1.743 RESID 103 (N): H 7.490 7.490 7.552 -0.062 RESID 104 (G): N 107.204 107.204 107.194 0.010 RESID 104 (G): C 174.620 174.620 173.234 1.386 RESID 104 (G): CA 45.128 45.128 45.302 -0.174 RESID 104 (G): H 8.020 8.020 8.389 -0.369 RESID 105 (N): N 118.581 118.581 117.282 1.299 RESID 105 (N): HA 4.576 4.576 4.634 -0.058 RESID 105 (N): C 173.805 173.805 174.065 -0.260 RESID 105 (N): CA 53.030 53.030 51.445 1.585 RESID 105 (N): CB 38.984 38.984 38.962 0.022 RESID 105 (N): H 7.703 7.703 7.588 0.115 RESID 106 (R): N 123.191 123.191 124.278 -1.087 RESID 106 (R): HA 4.564 4.564 4.481 0.083 RESID 106 (R): C 174.360 174.360 175.110 -0.750 RESID 106 (R): CA 54.662 54.662 55.396 -0.734 RESID 106 (R): CB 30.607 30.607 29.660 0.947 RESID 106 (R): H 8.635 8.635 8.776 -0.141 RESID 107 (V): N 128.482 128.482 127.302 1.180 RESID 107 (V): HA 4.553 4.553 4.536 0.017 RESID 107 (V): C 172.290 172.290 174.287 -1.997 RESID 107 (V): CA 60.684 60.684 61.555 -0.871 RESID 107 (V): CB 34.477 34.477 32.684 1.793 RESID 107 (V): H 8.668 8.668 8.748 -0.080 RESID 108 (Y): N 119.055 119.055 125.178 -6.123 RESID 108 (Y): HA 5.493 5.493 5.545 -0.052 RESID 108 (Y): C 175.215 175.215 175.144 0.071 RESID 108 (Y): CA 56.572 56.572 56.319 0.253 RESID 108 (Y): CB 42.435 42.435 41.302 1.133 RESID 108 (Y): H 8.944 8.944 9.292 -0.348 RESID 109 (C): N 124.377 124.377 122.317 2.060 RESID 109 (C): HA 5.445 5.445 5.103 0.342 RESID 109 (C): C 171.899 171.899 173.558 -1.659 RESID 109 (C): CA 54.165 54.165 55.396 -1.231 RESID 109 (C): CB 29.803 29.803 31.519 -1.716 RESID 109 (C): H 9.675 9.675 8.996 0.679 RESID 110 (P): HA 4.179 4.179 3.098 1.081 RESID 110 (P): C 175.490 175.490 177.165 -1.675 RESID 110 (P): CA 62.598 62.598 64.330 -1.732 RESID 110 (P): CB 29.456 29.456 30.700 -1.244 RESID 111 (V): N 109.293 109.293 111.160 -1.867 RESID 111 (V): HA 4.409 4.409 3.533 0.876 RESID 111 (V): C 173.598 173.598 173.741 -0.143 RESID 111 (V): CA 61.093 61.093 64.879 -3.785 RESID 111 (V): CB 33.521 33.521 29.719 3.802 RESID 111 (V): H 8.382 8.382 7.670 0.712 RESID 112 (R): N 110.825 110.825 114.929 -4.104 RESID 112 (R): HA 3.158 3.158 3.950 -0.792 RESID 112 (R): C 175.480 175.480 174.500 0.980 RESID 112 (R): CA 54.449 54.449 53.855 0.594 RESID 112 (R): CB 32.146 32.146 33.142 -0.996 RESID 112 (R): H 6.735 6.735 7.754 -1.019 RESID 113 (T): N 111.002 111.002 116.894 -5.892 RESID 113 (T): HA 4.238 4.238 4.713 -0.475 RESID 113 (T): C 174.123 174.123 174.279 -0.156 RESID 113 (T): CA 62.468 62.468 64.093 -1.625 RESID 113 (T): CB 70.502 70.502 69.202 1.300 RESID 113 (T): H 8.898 8.898 7.694 1.204 RESID 114 (C): N 119.522 119.522 125.731 -6.209 RESID 114 (C): HA 4.515 4.515 5.429 -0.914 RESID 114 (C): C 172.669 172.669 172.299 0.370 RESID 114 (C): CA 59.617 59.617 57.735 1.882 RESID 114 (C): CB 29.545 29.545 30.443 -0.898 RESID 114 (C): H 7.936 7.936 8.769 -0.833 RESID 115 (Q): N 129.342 129.342 125.052 4.290 RESID 115 (Q): HA 4.628 4.628 4.672 -0.044 RESID 115 (Q): C 175.456 175.456 175.129 0.327 RESID 115 (Q): CA 54.242 54.242 53.884 0.358 RESID 115 (Q): CB 31.176 31.176 33.092 -1.916 RESID 115 (Q): H 7.963 7.963 8.902 -0.939 RESID 116 (G): N 112.311 112.311 107.852 4.459 RESID 116 (G): C 171.907 171.907 172.208 -0.301 RESID 116 (G): CA 44.217 44.217 44.848 -0.631 RESID 116 (G): H 8.591 8.591 8.198 0.393 RESID 117 (V): N 110.113 110.113 115.386 -5.273 RESID 117 (V): HA 4.138 4.138 4.457 -0.319 RESID 117 (V): C 171.857 171.857 173.290 -1.433 RESID 117 (V): CA 57.957 57.957 57.915 0.042 RESID 117 (V): CB 32.549 32.549 33.657 -1.108 RESID 117 (V): H 7.745 7.745 7.612 0.133 RESID 118 (P): HA 4.496 4.496 3.892 0.604 RESID 118 (P): CA 61.490 61.490 62.046 -0.556 RESID 118 (P): CB 29.760 29.760 30.846 -1.086 RESID 119 (P): HA 4.376 4.376 3.995 0.381 RESID 119 (P): C 176.006 176.006 176.169 -0.163 RESID 119 (P): CA 64.156 64.156 62.827 1.329 RESID 119 (P): CB 34.035 34.035 32.458 1.577 RESID 120 (N): N 124.472 124.472 120.241 4.231 RESID 120 (N): HA 4.904 4.904 4.630 0.274 RESID 120 (N): C 172.963 172.963 173.870 -0.907 RESID 120 (N): CA 53.115 53.115 53.430 -0.315 RESID 120 (N): CB 39.227 39.227 38.459 0.768 RESID 120 (N): H 8.414 8.414 7.790 0.624 RESID 121 (H): N 120.276 120.276 119.243 1.033 RESID 121 (H): HA 4.427 4.427 5.066 -0.639 RESID 121 (H): C 174.788 174.788 174.103 0.685 RESID 121 (H): CA 55.700 55.700 53.623 2.078 RESID 121 (H): CB 30.708 30.708 31.262 -0.555 RESID 121 (H): H 8.591 8.591 7.750 0.841 RESID 122 (I): N 120.474 120.474 125.094 -4.620 RESID 122 (I): HA 4.345 4.345 4.458 -0.113 RESID 122 (I): C 174.718 174.718 174.061 0.657 RESID 122 (I): CA 58.130 58.130 57.133 0.997 RESID 122 (I): CB 39.770 39.770 37.509 2.261 RESID 122 (I): H 8.883 8.883 9.194 -0.311 RESID 123 (P): HA 4.496 4.496 5.191 -0.695 RESID 123 (P): C 177.104 177.104 176.551 0.553 RESID 123 (P): CA 62.607 62.607 61.698 0.909 RESID 123 (P): CB 32.529 32.529 32.637 -0.108 RESID 124 (G): N 111.030 111.030 110.927 0.103 RESID 124 (G): C 173.906 173.906 173.663 0.243 RESID 124 (G): CA 43.117 43.117 43.691 -0.574 RESID 124 (G): H 8.553 8.553 8.642 -0.089 RESID 125 (V): N 121.916 121.916 122.978 -1.062 RESID 125 (V): HA 3.920 3.920 4.018 -0.098 RESID 125 (V): C 176.148 176.148 174.899 1.249 RESID 125 (V): CA 63.638 63.638 62.011 1.627 RESID 125 (V): CB 32.118 32.118 32.412 -0.294 RESID 125 (V): H 8.493 8.493 8.188 0.305 RESID 126 (A): N 127.872 127.872 129.214 -1.342 RESID 126 (A): HA 4.490 4.490 4.284 0.206 RESID 126 (A): C 179.447 179.447 177.198 2.249 RESID 126 (A): CA 52.669 52.669 50.872 1.797 RESID 126 (A): CB 20.628 20.628 20.384 0.244 RESID 126 (A): H 8.835 8.835 8.421 0.414 RESID 127 (W): N 121.928 121.928 123.096 -1.168 RESID 127 (W): HA 5.113 5.113 4.850 0.263 RESID 127 (W): C 174.684 174.684 175.478 -0.794 RESID 127 (W): CA 55.629 55.629 55.613 0.016 RESID 127 (W): CB 28.154 28.154 30.022 -1.868 RESID 127 (W): H 8.555 8.555 8.733 -0.178 RESID 128 (G): N 103.981 103.981 105.718 -1.737 RESID 128 (G): C 171.694 171.694 172.372 -0.678 RESID 128 (G): CA 45.689 45.689 44.767 0.922 RESID 128 (G): H 7.280 7.280 7.574 -0.294 RESID 129 (V): N 119.078 119.078 120.180 -1.102 RESID 129 (V): HA 4.343 4.343 4.383 -0.040 RESID 129 (V): C 173.255 173.255 174.758 -1.503 RESID 129 (V): CA 60.661 60.661 60.492 0.169 RESID 129 (V): CB 35.551 35.551 34.575 0.976 RESID 129 (V): H 8.274 8.274 8.519 -0.245 RESID 130 (F): N 122.633 122.633 126.764 -4.131 RESID 130 (F): HA 5.544 5.544 4.935 0.609 RESID 130 (F): C 175.771 175.771 176.036 -0.265 RESID 130 (F): CA 57.176 57.176 58.506 -1.330 RESID 130 (F): CB 40.670 40.670 39.807 0.863 RESID 130 (F): H 8.464 8.464 8.787 -0.323 N HA C CA CB H RESID 3 (A): -2.592 0.103 0.643 0.496 0.182 0.031 RESID 4 (K): 4.833 0.114 1.003 -0.596 1.857 -0.344 RESID 5 (N): 1.689 -0.093 1.708 0.438 -1.045 0.652 RESID 6 (Y): -3.717 -0.227 0.628 0.394 -0.621 -0.435 RESID 7 (M): -1.461 -0.320 0.962 0.402 -1.211 -0.305 RESID 8 (D): -6.235 -0.209 1.308 0.377 0.838 -0.325 RESID 9 (K): -1.802 -0.218 1.256 -0.265 -0.194 0.633 RESID 10 (G): -2.648 ----- -0.476 0.274 ----- -0.031 RESID 11 (T): -6.014 0.304 0.436 -2.593 1.652 0.338 RESID 12 (S): -0.162 0.359 0.708 -1.308 1.372 -0.226 RESID 13 (S): -0.068 0.069 1.339 0.440 1.526 0.550 RESID 14 (S): -2.559 -0.136 1.156 0.412 -2.142 0.568 RESID 15 (T): -3.639 -0.070 0.369 0.144 1.102 -0.328 RESID 16 (V): 1.171 -0.065 0.182 -0.070 -0.211 0.310 RESID 17 (V): 3.866 -0.016 0.676 0.046 0.750 0.197 RESID 18 (K): -1.781 -0.066 0.841 0.832 1.395 -0.137 RESID 19 (D): -1.875 -0.067 -0.460 0.241 -1.726 0.282 RESID 20 (G): -0.983 ----- 0.068 0.593 ----- -0.267 RESID 21 (K): 1.806 0.403 1.347 0.091 3.738 -0.363 RESID 22 (T): -2.030 -0.038 -0.143 -0.802 0.870 0.006 RESID 24 (S): ----- 0.160 0.240 -0.872 2.347 ----- RESID 25 (A): -3.531 0.304 0.865 -0.006 1.419 0.133 RESID 26 (S): -3.849 0.019 -0.740 -0.892 0.329 -0.226 RESID 27 (T): -1.255 0.393 -0.061 -2.595 1.146 -0.336 RESID 28 (P): ----- 0.124 -0.533 -0.252 0.274 ----- RESID 29 (A): 4.833 0.265 1.065 -0.418 1.529 0.624 RESID 30 (T): -3.850 -0.140 -0.078 -2.047 1.421 -0.179 RESID 31 (R): -1.772 0.020 -0.461 -1.889 -0.285 0.174 RESID 32 (P): ----- 0.120 0.799 0.207 0.273 ----- RESID 33 (V): 0.696 0.102 0.299 -0.324 1.469 0.141 RESID 34 (T): -2.057 -0.868 -1.327 1.016 0.866 -0.120 RESID 35 (G): -0.076 ----- -2.321 -1.341 ----- 0.100 RESID 36 (S): 0.003 0.101 -0.530 -0.966 0.875 0.075 RESID 37 (W): 0.184 -0.358 1.425 1.099 0.892 0.095 RESID 38 (K): 0.366 -0.139 -2.151 1.563 0.553 -0.222 RESID 39 (K): -3.209 0.022 1.738 -0.236 -0.120 -0.225 RESID 40 (N): -0.605 0.034 1.859 -0.778 -0.753 -0.238 RESID 41 (Q): 0.890 -0.076 -0.071 1.080 -0.163 0.138 RESID 42 (Y): 1.542 0.010 -0.676 -0.607 -0.525 0.013 RESID 43 (G): -2.272 ----- -1.304 -0.327 ----- 0.315 RESID 44 (T): 3.532 -0.723 0.487 -0.936 -1.974 -0.246 RESID 45 (W): 2.675 0.125 0.131 0.341 -0.188 -0.708 RESID 46 (Y): 3.291 0.251 -0.271 1.328 2.128 0.848 RESID 47 (K): -0.862 -0.299 -1.717 1.495 0.444 -0.192 RESID 48 (P): ----- -0.165 0.660 0.322 0.459 ----- RESID 49 (E): 2.651 -0.366 -3.518 1.523 0.182 -0.946 RESID 50 (N): -2.222 -0.058 -0.221 -1.294 0.357 -0.399 RESID 51 (A): -2.717 -0.076 -1.641 0.560 -3.126 -1.272 RESID 52 (T): -2.403 0.341 -0.408 0.385 0.532 -0.071 RESID 53 (F): 1.306 0.152 0.097 -0.896 -0.229 0.234 RESID 54 (V): 0.296 -0.147 1.859 -0.125 -1.346 -0.136 RESID 55 (N): -0.538 -0.219 0.427 0.263 -1.376 0.527 RESID 56 (G): 1.493 ----- -0.728 -1.399 ----- -0.061 RESID 57 (N): -0.990 -0.348 -0.254 1.561 -1.686 0.237 RESID 58 (Q): -1.551 0.245 -0.671 -0.533 -1.017 -0.234 RESID 59 (P): ----- 0.271 0.294 -0.653 0.823 ----- RESID 60 (I): -5.683 0.056 -0.016 0.591 2.074 -0.879 RESID 61 (V): -1.283 -0.154 -0.063 2.121 0.235 -0.325 RESID 62 (T): -3.322 0.184 0.978 0.090 -0.411 -0.693 RESID 63 (R): -0.413 0.076 0.657 -0.854 -0.296 0.436 RESID 64 (I): -0.236 -0.125 1.622 0.166 -0.813 0.324 RESID 65 (G): -0.978 ----- 0.836 1.521 ----- -0.062 RESID 66 (S): 0.471 0.158 -1.008 0.746 -1.524 0.390 RESID 67 (P): ----- -1.028 -4.085 -2.047 -5.233 ----- RESID 68 (F): -7.166 0.086 2.284 -1.180 2.586 -0.361 RESID 69 (L): -1.429 -0.227 -1.119 -0.729 -1.023 0.003 RESID 70 (N): -4.563 0.120 1.432 -1.101 0.024 -0.753 RESID 71 (A): 0.860 0.009 -0.901 1.407 -0.927 -0.230 RESID 72 (P): ----- 0.142 0.530 -0.343 0.368 ----- RESID 73 (V): 2.029 0.130 0.564 3.442 -0.765 0.217 RESID 74 (G): 4.754 ----- 0.333 -0.059 ----- -0.022 RESID 75 (G): -1.030 ----- 1.163 -1.540 ----- -0.702 RESID 76 (N): -3.418 0.279 1.207 -0.397 -1.801 0.198 RESID 77 (L): 1.771 -0.058 -0.077 0.964 -0.860 0.898 RESID 78 (P): ----- -0.249 1.559 0.642 -0.186 ----- RESID 79 (A): 2.317 0.052 1.816 0.270 -0.624 0.397 RESID 80 (G): 0.263 ----- -0.388 1.153 ----- -0.670 RESID 81 (A): -1.436 -0.313 -0.473 1.034 0.974 0.040 RESID 82 (T): -4.616 0.234 1.067 -0.028 1.540 -0.208 RESID 83 (I): -1.556 0.050 -0.230 -0.357 1.022 0.310 RESID 84 (V): 0.068 0.438 0.956 1.579 -1.101 -0.443 RESID 85 (Y): 2.596 0.472 0.302 0.049 1.033 0.065 RESID 86 (D): -1.799 0.525 2.120 0.126 -0.025 -0.059 RESID 87 (E): 3.208 -0.090 -0.765 0.371 2.548 0.041 RESID 88 (V): -5.270 1.006 0.463 -1.186 3.148 -0.408 RESID 89 (C): -9.063 0.579 -0.293 -1.637 1.869 -0.215 RESID 90 (I): -3.466 0.528 1.598 0.476 2.954 0.243 RESID 91 (Q): -2.154 -0.191 1.451 1.811 -1.276 0.662 RESID 92 (A): 2.174 0.452 1.019 -0.639 -0.116 0.919 RESID 93 (G): -4.944 ----- 1.108 1.509 ----- 1.294 RESID 94 (H): -1.099 -0.483 0.566 1.105 -2.610 -0.092 RESID 95 (I): -2.410 0.383 0.767 1.487 -1.470 0.326 RESID 96 (W): -2.444 0.092 -0.001 -0.965 0.531 0.461 RESID 97 (I): -5.527 0.208 -0.183 0.168 0.608 -0.198 RESID 98 (G): -4.653 ----- -0.194 1.728 ----- -0.204 RESID 99 (Y): -2.273 -0.553 -0.582 1.268 -1.030 -0.116 RESID 100 (N): -4.081 0.128 0.508 0.055 -0.687 0.104 RESID 101 (A): -3.142 0.047 0.749 0.774 0.300 0.054 RESID 102 (Y): 3.073 0.094 -0.491 0.110 -0.298 0.042 RESID 103 (N): -2.733 -0.290 -0.189 -0.657 -1.743 -0.062 RESID 104 (G): 0.010 ----- 1.386 -0.174 ----- -0.369 RESID 105 (N): 1.299 -0.058 -0.260 1.585 0.022 0.115 RESID 106 (R): -1.087 0.083 -0.750 -0.734 0.947 -0.141 RESID 107 (V): 1.180 0.017 -1.997 -0.871 1.793 -0.080 RESID 108 (Y): -6.123 -0.052 0.071 0.253 1.133 -0.348 RESID 109 (C): 2.060 0.342 -1.659 -1.231 -1.716 0.679 RESID 110 (P): ----- 1.081 -1.675 -1.732 -1.244 ----- RESID 111 (V): -1.867 0.876 -0.143 -3.785 3.802 0.712 RESID 112 (R): -4.104 -0.792 0.980 0.594 -0.996 -1.019 RESID 113 (T): -5.892 -0.475 -0.156 -1.625 1.300 1.204 RESID 114 (C): -6.209 -0.914 0.370 1.882 -0.898 -0.833 RESID 115 (Q): 4.290 -0.044 0.327 0.358 -1.916 -0.939 RESID 116 (G): 4.459 ----- -0.301 -0.631 ----- 0.393 RESID 117 (V): -5.273 -0.319 -1.433 0.042 -1.108 0.133 RESID 118 (P): ----- 0.604 ----- -0.556 -1.086 ----- RESID 119 (P): ----- 0.381 -0.163 1.329 1.577 ----- RESID 120 (N): 4.231 0.274 -0.907 -0.315 0.768 0.624 RESID 121 (H): 1.033 -0.639 0.685 2.078 -0.555 0.841 RESID 122 (I): -4.620 -0.113 0.657 0.997 2.261 -0.311 RESID 123 (P): ----- -0.695 0.553 0.909 -0.108 ----- RESID 124 (G): 0.103 ----- 0.243 -0.574 ----- -0.089 RESID 125 (V): -1.062 -0.098 1.249 1.627 -0.294 0.305 RESID 126 (A): -1.342 0.206 2.249 1.797 0.244 0.414 RESID 127 (W): -1.168 0.263 -0.794 0.016 -1.868 -0.178 RESID 128 (G): -1.737 ----- -0.678 0.922 ----- -0.294 RESID 129 (V): -1.102 -0.040 -1.503 0.169 0.976 -0.245 RESID 130 (F): -4.131 0.609 -0.265 -1.330 0.863 -0.323 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 115 Average Difference: 1.129 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 143 Average Difference: -0.039 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 127 Average Difference: -0.149 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 128 Average Difference: -0.049 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 113 Average Difference: -0.130 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 115 Average Difference: 0.003 +/- 0.458 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.823 -0.057 RESID 2 (N): C 174.930 174.930 174.600 0.330 RESID 2 (N): CA 53.209 53.209 53.744 -0.535 RESID 2 (N): CB 39.213 39.213 39.377 -0.164 RESID 3 (A): N 124.643 124.643 125.934 -1.291 RESID 3 (A): HA 4.264 4.264 4.405 -0.141 RESID 3 (A): C 177.790 177.790 177.467 0.323 RESID 3 (A): CA 52.837 52.837 51.925 0.912 RESID 3 (A): CB 19.240 19.240 19.543 -0.303 RESID 3 (A): H 8.386 8.386 8.403 -0.017 RESID 4 (K): N 120.203 120.203 126.285 -6.082 RESID 4 (K): HA 4.223 4.223 3.960 0.263 RESID 4 (K): C 176.230 176.230 177.086 -0.856 RESID 4 (K): CA 56.534 56.534 56.364 0.170 RESID 4 (K): CB 32.811 32.811 32.087 0.724 RESID 4 (K): H 8.300 8.300 8.543 -0.243 RESID 5 (N): N 119.229 119.229 112.629 6.600 RESID 5 (N): HA 4.668 4.668 4.223 0.445 RESID 5 (N): C 175.033 175.033 175.942 -0.909 RESID 5 (N): CA 53.125 53.125 56.103 -2.978 RESID 5 (N): CB 38.777 38.777 37.228 1.548 RESID 5 (N): H 8.320 8.320 8.378 -0.058 RESID 6 (Y): N 120.593 120.593 114.785 5.808 RESID 6 (Y): HA 4.510 4.510 4.017 0.493 RESID 6 (Y): C 175.554 175.554 175.557 -0.003 RESID 6 (Y): CA 58.213 58.213 61.225 -3.012 RESID 6 (Y): CB 38.601 38.601 36.934 1.667 RESID 6 (Y): H 8.087 8.087 8.302 -0.215 RESID 7 (M): N 121.477 121.477 120.591 0.886 RESID 7 (M): HA 4.391 4.391 4.725 -0.334 RESID 7 (M): C 175.609 175.609 174.999 0.610 RESID 7 (M): CA 55.494 55.494 54.614 0.880 RESID 7 (M): CB 32.970 32.970 32.835 0.135 RESID 7 (M): H 8.121 8.121 7.964 0.157 RESID 8 (D): N 121.704 121.704 125.024 -3.320 RESID 8 (D): HA 4.555 4.555 4.658 -0.103 RESID 8 (D): C 176.344 176.344 176.223 0.121 RESID 8 (D): CA 54.471 54.471 54.522 -0.051 RESID 8 (D): CB 41.322 41.322 41.439 -0.117 RESID 8 (D): H 8.189 8.189 8.613 -0.424 RESID 9 (K): N 122.168 122.168 124.370 -2.202 RESID 9 (K): HA 4.307 4.307 4.539 -0.232 RESID 9 (K): C 177.267 177.267 176.094 1.173 RESID 9 (K): CA 56.622 56.622 55.617 1.005 RESID 9 (K): CB 32.765 32.765 33.707 -0.942 RESID 9 (K): H 8.335 8.335 8.598 -0.263 RESID 10 (G): N 109.505 109.505 110.251 -0.746 RESID 10 (G): C 174.568 174.568 173.817 0.751 RESID 10 (G): CA 45.583 45.583 44.819 0.764 RESID 10 (G): H 8.497 8.497 8.233 0.264 RESID 11 (T): N 113.312 113.312 118.487 -5.175 RESID 11 (T): HA 4.396 4.396 4.577 -0.181 RESID 11 (T): C 174.719 174.719 174.225 0.494 RESID 11 (T): CA 61.779 61.779 62.158 -0.379 RESID 11 (T): CB 69.963 69.963 67.997 1.966 RESID 11 (T): H 8.081 8.081 8.404 -0.323 RESID 12 (S): N 118.272 118.272 119.662 -1.390 RESID 12 (S): HA 4.499 4.499 4.595 -0.096 RESID 12 (S): C 174.766 174.766 174.459 0.307 RESID 12 (S): CA 58.432 58.432 58.709 -0.277 RESID 12 (S): CB 63.986 63.986 64.121 -0.135 RESID 12 (S): H 8.413 8.413 8.265 0.148 RESID 13 (S): N 118.106 118.106 117.657 0.449 RESID 13 (S): HA 4.518 4.518 4.529 -0.011 RESID 13 (S): C 174.674 174.674 173.947 0.727 RESID 13 (S): CA 58.607 58.607 59.581 -0.975 RESID 13 (S): CB 63.869 63.869 63.907 -0.038 RESID 13 (S): H 8.414 8.414 8.015 0.399 RESID 14 (S): N 117.724 117.724 116.583 1.141 RESID 14 (S): HA 4.535 4.535 4.629 -0.094 RESID 14 (S): C 174.743 174.743 173.356 1.387 RESID 14 (S): CA 58.630 58.630 57.563 1.067 RESID 14 (S): CB 63.798 63.798 63.888 -0.090 RESID 14 (S): H 8.379 8.379 8.018 0.361 RESID 15 (T): N 116.549 116.549 119.581 -3.032 RESID 15 (T): HA 4.336 4.336 4.351 -0.015 RESID 15 (T): C 174.310 174.310 173.741 0.569 RESID 15 (T): CA 62.161 62.161 62.800 -0.639 RESID 15 (T): CB 69.603 69.603 67.850 1.753 RESID 15 (T): H 8.195 8.195 8.344 -0.149 RESID 16 (V): N 123.406 123.406 128.237 -4.831 RESID 16 (V): HA 4.102 4.102 4.138 -0.036 RESID 16 (V): C 175.934 175.934 175.508 0.426 RESID 16 (V): CA 62.512 62.512 61.119 1.393 RESID 16 (V): CB 32.738 32.738 30.497 2.241 RESID 16 (V): H 8.121 8.121 8.199 -0.078 RESID 17 (V): N 125.445 125.445 126.530 -1.085 RESID 17 (V): HA 4.085 4.085 4.224 -0.139 RESID 17 (V): C 176.102 176.102 176.229 -0.127 RESID 17 (V): CA 62.279 62.279 62.560 -0.281 RESID 17 (V): CB 32.677 32.677 32.549 0.128 RESID 17 (V): H 8.293 8.293 7.905 0.388 RESID 18 (K): N 126.281 126.281 119.112 7.169 RESID 18 (K): HA 4.342 4.342 3.933 0.409 RESID 18 (K): C 176.138 176.138 175.918 0.220 RESID 18 (K): CA 56.205 56.205 56.920 -0.715 RESID 18 (K): CB 33.146 33.146 31.019 2.127 RESID 18 (K): H 8.478 8.478 8.514 -0.036 RESID 19 (D): N 121.904 121.904 120.292 1.612 RESID 19 (D): HA 4.564 4.564 4.405 0.159 RESID 19 (D): C 176.698 176.698 177.043 -0.345 RESID 19 (D): CA 54.385 54.385 55.855 -1.470 RESID 19 (D): CB 41.223 41.223 41.298 -0.076 RESID 19 (D): H 8.379 8.379 7.809 0.570 RESID 20 (G): N 109.177 109.177 111.654 -2.477 RESID 20 (G): C 174.374 174.374 173.631 0.743 RESID 20 (G): CA 45.638 45.638 44.391 1.247 RESID 20 (G): H 8.390 8.390 8.059 0.331 RESID 21 (K): N 120.814 120.814 122.295 -1.481 RESID 21 (K): HA 4.389 4.389 4.295 0.094 RESID 21 (K): C 177.041 177.041 176.156 0.885 RESID 21 (K): CA 56.576 56.576 56.791 -0.215 RESID 21 (K): CB 33.090 33.090 32.252 0.838 RESID 21 (K): H 8.229 8.229 8.527 -0.298 RESID 22 (T): N 115.105 115.105 118.130 -3.025 RESID 22 (T): HA 4.393 4.393 4.365 0.028 RESID 22 (T): C 174.607 174.607 174.882 -0.275 RESID 22 (T): CA 61.880 61.880 62.986 -1.105 RESID 22 (T): CB 69.736 69.736 69.547 0.189 RESID 22 (T): H 8.237 8.237 8.260 -0.023 RESID 24 (S): HA 4.486 4.486 4.469 0.017 RESID 24 (S): C 174.299 174.299 174.303 -0.004 RESID 24 (S): CA 58.547 58.547 59.062 -0.515 RESID 24 (S): CB 63.787 63.787 63.850 -0.063 RESID 25 (A): N 125.891 125.891 122.959 2.932 RESID 25 (A): HA 4.376 4.376 4.681 -0.305 RESID 25 (A): C 177.660 177.660 176.629 1.031 RESID 25 (A): CA 52.629 52.629 51.361 1.268 RESID 25 (A): CB 19.291 19.291 20.548 -1.257 RESID 25 (A): H 8.328 8.328 7.822 0.506 RESID 26 (S): N 115.155 115.155 115.633 -0.478 RESID 26 (S): HA 4.486 4.486 4.344 0.142 RESID 26 (S): C 174.291 174.291 174.142 0.149 RESID 26 (S): CA 58.237 58.237 60.392 -2.155 RESID 26 (S): CB 63.917 63.917 63.188 0.729 RESID 26 (S): H 8.267 8.267 8.824 -0.557 RESID 27 (T): N 118.324 118.324 118.804 -0.480 RESID 27 (T): HA 4.627 4.627 4.611 0.016 RESID 27 (T): C 172.782 172.782 172.786 -0.004 RESID 27 (T): CA 59.748 59.748 60.011 -0.263 RESID 27 (T): CB 69.702 69.702 69.225 0.477 RESID 27 (T): H 8.164 8.164 7.637 0.527 RESID 28 (P): HA 4.403 4.403 4.642 -0.239 RESID 28 (P): C 176.630 176.630 175.721 0.909 RESID 28 (P): CA 63.250 63.250 62.739 0.511 RESID 28 (P): CB 32.165 32.165 30.031 2.134 RESID 29 (A): N 124.263 124.263 123.461 0.802 RESID 29 (A): HA 4.349 4.349 4.548 -0.199 RESID 29 (A): C 177.974 177.974 177.673 0.301 RESID 29 (A): CA 52.655 52.655 52.627 0.028 RESID 29 (A): CB 19.277 19.277 19.342 -0.065 RESID 29 (A): H 8.432 8.432 8.418 0.014 RESID 30 (T): N 113.368 113.368 113.798 -0.430 RESID 30 (T): HA 4.281 4.281 4.252 0.029 RESID 30 (T): C 174.257 174.257 176.281 -2.024 RESID 30 (T): CA 61.656 61.656 62.973 -1.317 RESID 30 (T): CB 69.801 69.801 69.057 0.744 RESID 30 (T): H 8.106 8.106 7.839 0.267 RESID 31 (R): N 124.700 124.700 121.807 2.893 RESID 31 (R): HA 4.650 4.650 4.594 0.056 RESID 31 (R): C 174.094 174.094 175.705 -1.611 RESID 31 (R): CA 54.051 54.051 57.633 -3.582 RESID 31 (R): CB 30.374 30.374 28.818 1.556 RESID 31 (R): H 8.318 8.318 8.658 -0.340 RESID 32 (P): HA 4.499 4.499 4.629 -0.130 RESID 32 (P): C 177.065 177.065 175.311 1.754 RESID 32 (P): CA 63.060 63.060 61.647 1.413 RESID 32 (P): CB 32.157 32.157 29.871 2.286 RESID 33 (V): N 120.890 120.890 120.952 -0.062 RESID 33 (V): HA 4.208 4.208 3.959 0.249 RESID 33 (V): C 176.668 176.668 176.038 0.630 RESID 33 (V): CA 62.608 62.608 63.742 -1.134 RESID 33 (V): CB 32.747 32.747 31.187 1.560 RESID 33 (V): H 8.447 8.447 7.950 0.497 RESID 34 (T): N 116.709 116.709 118.391 -1.682 RESID 34 (T): HA 4.377 4.377 4.248 0.129 RESID 34 (T): C 174.791 174.791 173.882 0.909 RESID 34 (T): CA 61.700 61.700 62.856 -1.156 RESID 34 (T): CB 69.697 69.697 69.872 -0.175 RESID 34 (T): H 8.221 8.221 8.932 -0.711 RESID 35 (G): N 111.182 111.182 112.339 -1.157 RESID 35 (G): C 173.940 173.940 172.700 1.240 RESID 35 (G): CA 45.656 45.656 45.650 0.006 RESID 35 (G): H 8.376 8.376 8.613 -0.237 RESID 36 (S): N 116.779 116.779 116.838 -0.059 RESID 36 (S): HA 4.456 4.456 4.709 -0.253 RESID 36 (S): C 173.880 173.880 172.930 0.950 RESID 36 (S): CA 58.255 58.255 58.031 0.225 RESID 36 (S): CB 64.195 64.195 64.163 0.032 RESID 36 (S): H 8.456 8.456 8.376 0.080 RESID 37 (W): N 121.744 121.744 122.035 -0.291 RESID 37 (W): HA 4.528 4.528 5.117 -0.589 RESID 37 (W): C 176.500 176.500 176.691 -0.191 RESID 37 (W): CA 58.090 58.090 57.169 0.922 RESID 37 (W): CB 31.007 31.007 30.814 0.193 RESID 37 (W): H 8.171 8.171 7.484 0.687 RESID 38 (K): N 123.158 123.158 121.150 2.008 RESID 38 (K): HA 4.626 4.626 4.804 -0.178 RESID 38 (K): C 172.839 172.839 174.521 -1.682 RESID 38 (K): CA 55.156 55.156 53.846 1.310 RESID 38 (K): CB 36.656 36.656 36.464 0.192 RESID 38 (K): H 8.736 8.736 8.905 -0.169 RESID 39 (K): N 121.526 121.526 122.862 -1.336 RESID 39 (K): HA 4.740 4.740 4.324 0.416 RESID 39 (K): C 177.510 177.510 176.601 0.909 RESID 39 (K): CA 54.316 54.316 55.130 -0.814 RESID 39 (K): CB 33.357 33.357 33.170 0.187 RESID 39 (K): H 8.123 8.123 8.129 -0.006 RESID 40 (N): N 123.988 123.988 125.221 -1.233 RESID 40 (N): HA 5.056 5.056 4.859 0.197 RESID 40 (N): C 177.524 177.524 176.312 1.212 RESID 40 (N): CA 50.840 50.840 51.800 -0.960 RESID 40 (N): CB 39.156 39.156 39.175 -0.019 RESID 40 (N): H 8.583 8.583 8.995 -0.412 RESID 41 (Q): N 116.529 116.529 117.148 -0.619 RESID 41 (Q): HA 4.060 4.060 4.122 -0.062 RESID 41 (Q): C 175.829 175.829 175.460 0.369 RESID 41 (Q): CA 57.761 57.761 57.112 0.649 RESID 41 (Q): CB 27.947 27.947 27.765 0.183 RESID 41 (Q): H 8.856 8.856 8.703 0.153 RESID 42 (Y): N 119.255 119.255 118.278 0.977 RESID 42 (Y): HA 4.651 4.651 4.722 -0.071 RESID 42 (Y): C 175.782 175.782 176.319 -0.537 RESID 42 (Y): CA 57.120 57.120 56.907 0.213 RESID 42 (Y): CB 38.118 38.118 37.867 0.251 RESID 42 (Y): H 7.604 7.604 7.578 0.026 RESID 43 (G): N 106.354 106.354 108.769 -2.415 RESID 43 (G): C 173.297 173.297 174.398 -1.101 RESID 43 (G): CA 45.163 45.163 45.671 -0.508 RESID 43 (G): H 7.993 7.993 7.783 0.210 RESID 44 (T): N 120.062 120.062 116.304 3.758 RESID 44 (T): HA 4.176 4.176 4.648 -0.472 RESID 44 (T): C 173.969 173.969 173.553 0.416 RESID 44 (T): CA 62.132 62.132 62.289 -0.157 RESID 44 (T): CB 68.989 68.989 70.900 -1.911 RESID 44 (T): H 7.781 7.781 8.014 -0.233 RESID 45 (W): N 129.666 129.666 126.334 3.332 RESID 45 (W): HA 5.676 5.676 5.280 0.396 RESID 45 (W): C 175.999 175.999 176.313 -0.314 RESID 45 (W): CA 56.606 56.606 56.601 0.005 RESID 45 (W): CB 30.641 30.641 30.689 -0.048 RESID 45 (W): H 8.041 8.041 8.618 -0.577 RESID 46 (Y): N 122.938 122.938 119.765 3.173 RESID 46 (Y): HA 6.338 6.338 6.251 0.087 RESID 46 (Y): C 173.663 173.663 173.871 -0.208 RESID 46 (Y): CA 56.307 56.307 55.212 1.095 RESID 46 (Y): CB 44.125 44.125 42.243 1.882 RESID 46 (Y): H 10.329 10.329 9.396 0.933 RESID 47 (K): N 118.986 118.986 118.518 0.468 RESID 47 (K): HA 4.771 4.771 5.047 -0.276 RESID 47 (K): C 172.462 172.462 174.176 -1.714 RESID 47 (K): CA 53.712 53.712 52.321 1.391 RESID 47 (K): CB 34.118 34.118 34.655 -0.537 RESID 47 (K): H 8.923 8.923 9.315 -0.392 RESID 48 (P): HA 4.802 4.802 4.993 -0.191 RESID 48 (P): C 176.747 176.747 176.106 0.641 RESID 48 (P): CA 62.665 62.665 62.829 -0.164 RESID 48 (P): CB 32.039 32.039 31.698 0.341 RESID 49 (E): N 125.285 125.285 124.416 0.869 RESID 49 (E): HA 3.988 3.988 4.462 -0.474 RESID 49 (E): C 170.927 170.927 174.225 -3.298 RESID 49 (E): CA 57.870 57.870 56.144 1.726 RESID 49 (E): CB 33.230 33.230 32.308 0.922 RESID 49 (E): H 7.771 7.771 8.353 -0.582 RESID 50 (N): N 122.328 122.328 125.119 -2.791 RESID 50 (N): HA 5.398 5.398 5.625 -0.227 RESID 50 (N): C 173.648 173.648 173.568 0.080 RESID 50 (N): CA 51.686 51.686 52.010 -0.324 RESID 50 (N): CB 39.646 39.646 39.769 -0.123 RESID 50 (N): H 8.148 8.148 8.524 -0.376 RESID 51 (A): N 126.527 126.527 127.759 -1.232 RESID 51 (A): HA 4.453 4.453 4.538 -0.085 RESID 51 (A): C 172.872 172.872 174.544 -1.672 RESID 51 (A): CA 51.597 51.597 50.914 0.682 RESID 51 (A): CB 19.670 19.670 22.170 -2.500 RESID 51 (A): H 7.085 7.085 8.131 -1.046 RESID 52 (T): N 112.831 112.831 115.079 -2.248 RESID 52 (T): HA 5.167 5.167 5.010 0.157 RESID 52 (T): C 172.852 172.852 172.869 -0.017 RESID 52 (T): CA 62.232 62.232 62.099 0.133 RESID 52 (T): CB 71.068 71.068 70.180 0.888 RESID 52 (T): H 8.036 8.036 7.937 0.099 RESID 53 (F): N 127.883 127.883 128.818 -0.935 RESID 53 (F): HA 5.323 5.323 5.338 -0.015 RESID 53 (F): C 172.928 172.928 173.092 -0.164 RESID 53 (F): CA 55.275 55.275 55.488 -0.213 RESID 53 (F): CB 43.205 43.205 42.319 0.886 RESID 53 (F): H 9.714 9.714 9.628 0.086 RESID 54 (V): N 127.284 127.284 128.167 -0.883 RESID 54 (V): HA 4.320 4.320 4.382 -0.062 RESID 54 (V): C 175.842 175.842 174.184 1.658 RESID 54 (V): CA 60.152 60.152 60.407 -0.255 RESID 54 (V): CB 31.738 31.738 32.795 -1.057 RESID 54 (V): H 8.583 8.583 8.615 -0.032 RESID 55 (N): N 125.723 125.723 125.632 0.091 RESID 55 (N): HA 4.160 4.160 4.245 -0.085 RESID 55 (N): C 176.333 176.333 175.306 1.027 RESID 55 (N): CA 53.589 53.589 53.109 0.480 RESID 55 (N): CB 38.645 38.645 40.039 -1.394 RESID 55 (N): H 8.970 8.970 8.236 0.734 RESID 56 (G): N 114.389 114.389 110.124 4.265 RESID 56 (G): C 173.882 173.882 174.577 -0.695 RESID 56 (G): CA 44.676 44.676 44.723 -0.047 RESID 56 (G): H 8.360 8.360 8.324 0.036 RESID 57 (N): N 115.511 115.511 117.883 -2.372 RESID 57 (N): HA 4.511 4.511 4.638 -0.127 RESID 57 (N): C 174.741 174.741 174.351 0.390 RESID 57 (N): CA 54.213 54.213 53.350 0.863 RESID 57 (N): CB 38.629 38.629 37.156 1.473 RESID 57 (N): H 8.149 8.149 8.610 -0.461 RESID 58 (Q): N 118.128 118.128 117.810 0.318 RESID 58 (Q): HA 4.960 4.960 4.809 0.151 RESID 58 (Q): C 172.603 172.603 173.235 -0.632 RESID 58 (Q): CA 52.633 52.633 52.530 0.103 RESID 58 (Q): CB 30.568 30.568 29.435 1.133 RESID 58 (Q): H 7.702 7.702 7.534 0.168 RESID 59 (P): HA 4.940 4.940 4.837 0.103 RESID 59 (P): C 176.506 176.506 176.238 0.268 RESID 59 (P): CA 62.256 62.256 62.719 -0.463 RESID 59 (P): CB 32.660 32.660 32.385 0.275 RESID 60 (I): N 120.974 120.974 125.518 -4.544 RESID 60 (I): HA 4.274 4.274 4.197 0.077 RESID 60 (I): C 175.190 175.190 175.324 -0.134 RESID 60 (I): CA 60.687 60.687 60.464 0.223 RESID 60 (I): CB 42.745 42.745 41.110 1.635 RESID 60 (I): H 8.126 8.126 8.594 -0.468 RESID 61 (V): N 128.224 128.224 128.076 0.148 RESID 61 (V): HA 4.113 4.113 4.272 -0.159 RESID 61 (V): C 175.973 175.973 175.646 0.327 RESID 61 (V): CA 64.276 64.276 62.048 2.228 RESID 61 (V): CB 31.930 31.930 32.893 -0.963 RESID 61 (V): H 8.421 8.421 8.655 -0.234 RESID 62 (T): N 118.454 118.454 121.854 -3.400 RESID 62 (T): HA 5.021 5.021 4.853 0.168 RESID 62 (T): C 174.936 174.936 173.833 1.103 RESID 62 (T): CA 61.286 61.286 60.678 0.608 RESID 62 (T): CB 71.133 71.133 71.535 -0.402 RESID 62 (T): H 7.989 7.989 9.143 -1.154 RESID 63 (R): N 118.225 118.225 119.605 -1.380 RESID 63 (R): HA 5.429 5.429 5.303 0.126 RESID 63 (R): C 175.607 175.607 175.251 0.356 RESID 63 (R): CA 52.647 52.647 53.370 -0.723 RESID 63 (R): CB 33.603 33.603 33.044 0.560 RESID 63 (R): H 9.336 9.336 9.158 0.178 RESID 64 (I): N 119.746 119.746 122.512 -2.766 RESID 64 (I): HA 4.465 4.465 3.986 0.479 RESID 64 (I): C 179.206 179.206 177.114 2.092 RESID 64 (I): CA 60.189 60.189 61.799 -1.610 RESID 64 (I): CB 38.248 38.248 37.950 0.298 RESID 64 (I): H 8.741 8.741 8.692 0.049 RESID 65 (G): N 116.059 116.059 116.341 -0.282 RESID 65 (G): C 174.185 174.185 173.818 0.367 RESID 65 (G): CA 47.671 47.671 46.036 1.635 RESID 65 (G): H 9.316 9.316 8.862 0.454 RESID 66 (S): N 114.840 114.840 115.097 -0.257 RESID 66 (S): HA 4.160 4.160 4.191 -0.031 RESID 66 (S): C 170.281 170.281 171.313 -1.032 RESID 66 (S): CA 56.207 56.207 55.711 0.496 RESID 66 (S): CB 63.737 63.737 64.981 -1.244 RESID 66 (S): H 7.412 7.412 7.570 -0.158 RESID 67 (P): HA 2.639 2.639 3.555 -0.916 RESID 67 (P): C 170.030 170.030 174.422 -4.392 RESID 67 (P): CA 59.670 59.670 61.318 -1.648 RESID 67 (P): CB 25.910 25.910 31.270 -5.360 RESID 68 (F): N 111.778 111.778 118.890 -7.112 RESID 68 (F): HA 4.493 4.493 4.421 0.072 RESID 68 (F): C 177.055 177.055 175.448 1.607 RESID 68 (F): CA 55.628 55.628 56.957 -1.329 RESID 68 (F): CB 43.358 43.358 41.429 1.929 RESID 68 (F): H 6.610 6.610 7.068 -0.458 RESID 69 (L): N 119.491 119.491 122.387 -2.896 RESID 69 (L): HA 4.313 4.313 4.478 -0.165 RESID 69 (L): C 176.326 176.326 176.988 -0.662 RESID 69 (L): CA 56.231 56.231 57.431 -1.200 RESID 69 (L): CB 40.870 40.870 42.137 -1.267 RESID 69 (L): H 8.388 8.388 8.560 -0.172 RESID 70 (N): N 112.229 112.229 116.927 -4.698 RESID 70 (N): HA 4.842 4.842 4.824 0.018 RESID 70 (N): C 175.620 175.620 174.106 1.514 RESID 70 (N): CA 51.668 51.668 52.467 -0.799 RESID 70 (N): CB 37.653 37.653 38.094 -0.441 RESID 70 (N): H 7.675 7.675 8.262 -0.587 RESID 71 (A): N 123.955 123.955 124.015 -0.060 RESID 71 (A): HA 4.559 4.559 4.549 0.010 RESID 71 (A): C 174.274 174.274 175.584 -1.310 RESID 71 (A): CA 51.470 51.470 50.230 1.240 RESID 71 (A): CB 17.843 17.843 18.469 -0.626 RESID 71 (A): H 7.152 7.152 7.398 -0.246 RESID 72 (P): HA 4.413 4.413 4.299 0.114 RESID 72 (P): C 176.342 176.342 175.677 0.665 RESID 72 (P): CA 63.119 63.119 63.626 -0.507 RESID 72 (P): CB 32.156 32.156 31.949 0.207 RESID 73 (V): N 121.078 121.078 123.249 -2.171 RESID 73 (V): HA 4.284 4.284 4.160 0.124 RESID 73 (V): C 177.864 177.864 177.406 0.458 RESID 73 (V): CA 63.277 63.277 60.543 2.734 RESID 73 (V): CB 32.724 32.724 34.222 -1.498 RESID 73 (V): H 8.328 8.328 8.190 0.138 RESID 74 (G): N 114.118 114.118 111.922 2.196 RESID 74 (G): C 173.963 173.963 173.638 0.325 RESID 74 (G): CA 44.785 44.785 44.922 -0.137 RESID 74 (G): H 8.781 8.781 8.785 -0.004 RESID 75 (G): N 107.324 107.324 109.990 -2.666 RESID 75 (G): C 173.460 173.460 172.130 1.330 RESID 75 (G): CA 43.748 43.748 44.301 -0.553 RESID 75 (G): H 7.278 7.278 7.876 -0.598 RESID 76 (N): N 119.682 119.682 122.418 -2.736 RESID 76 (N): HA 5.422 5.422 5.194 0.228 RESID 76 (N): C 175.760 175.760 174.195 1.565 RESID 76 (N): CA 52.277 52.277 52.607 -0.330 RESID 76 (N): CB 39.213 39.213 41.488 -2.275 RESID 76 (N): H 8.797 8.797 8.640 0.157 RESID 77 (L): N 129.545 129.545 127.862 1.683 RESID 77 (L): HA 4.871 4.871 5.014 -0.143 RESID 77 (L): C 174.374 174.374 174.357 0.017 RESID 77 (L): CA 52.214 52.214 51.229 0.985 RESID 77 (L): CB 43.071 43.071 44.152 -1.081 RESID 77 (L): H 10.083 10.083 9.003 1.080 RESID 78 (P): HA 4.329 4.329 4.481 -0.152 RESID 78 (P): C 177.553 177.553 175.900 1.653 RESID 78 (P): CA 62.581 62.581 62.084 0.498 RESID 78 (P): CB 32.721 32.721 32.444 0.277 RESID 79 (A): N 125.294 125.294 122.817 2.477 RESID 79 (A): HA 4.260 4.260 4.086 0.174 RESID 79 (A): C 179.984 179.984 178.391 1.593 RESID 79 (A): CA 53.178 53.178 52.696 0.482 RESID 79 (A): CB 18.246 18.246 19.158 -0.912 RESID 79 (A): H 8.585 8.585 8.069 0.516 RESID 80 (G): N 110.970 110.970 111.110 -0.140 RESID 80 (G): C 173.499 173.499 174.265 -0.766 RESID 80 (G): CA 45.954 45.954 45.283 0.671 RESID 80 (G): H 8.004 8.004 8.270 -0.266 RESID 81 (A): N 122.249 122.249 123.239 -0.990 RESID 81 (A): HA 4.251 4.251 4.308 -0.057 RESID 81 (A): C 175.709 175.709 176.299 -0.590 RESID 81 (A): CA 52.765 52.765 52.565 0.200 RESID 81 (A): CB 20.853 20.853 19.387 1.466 RESID 81 (A): H 7.363 7.363 7.304 0.059 RESID 82 (T): N 114.980 114.980 120.553 -5.573 RESID 82 (T): HA 5.171 5.171 4.697 0.474 RESID 82 (T): C 174.618 174.618 173.747 0.871 RESID 82 (T): CA 62.118 62.118 62.722 -0.604 RESID 82 (T): CB 70.555 70.555 68.877 1.678 RESID 82 (T): H 8.181 8.181 8.342 -0.161 RESID 83 (I): N 127.480 127.480 129.438 -1.958 RESID 83 (I): HA 4.404 4.404 4.357 0.047 RESID 83 (I): C 173.926 173.926 174.031 -0.105 RESID 83 (I): CA 58.339 58.339 58.497 -0.158 RESID 83 (I): CB 42.228 42.228 39.984 2.244 RESID 83 (I): H 9.627 9.627 9.258 0.369 RESID 84 (V): N 128.246 128.246 129.503 -1.257 RESID 84 (V): HA 4.673 4.673 4.386 0.287 RESID 84 (V): C 175.501 175.501 174.436 1.065 RESID 84 (V): CA 62.135 62.135 60.955 1.180 RESID 84 (V): CB 31.656 31.656 33.063 -1.407 RESID 84 (V): H 8.059 8.059 8.667 -0.608 RESID 85 (Y): N 126.862 126.862 125.253 1.609 RESID 85 (Y): HA 5.425 5.425 4.975 0.450 RESID 85 (Y): C 174.273 174.273 174.245 0.028 RESID 85 (Y): CA 55.811 55.811 55.131 0.680 RESID 85 (Y): CB 42.276 42.276 40.864 1.412 RESID 85 (Y): H 8.840 8.840 8.706 0.134 RESID 86 (D): N 115.086 115.086 117.123 -2.037 RESID 86 (D): HA 5.468 5.468 4.950 0.518 RESID 86 (D): C 177.943 177.943 176.097 1.846 RESID 86 (D): CA 54.203 54.203 53.261 0.942 RESID 86 (D): CB 43.575 43.575 42.812 0.763 RESID 86 (D): H 8.843 8.843 8.646 0.197 RESID 87 (E): N 124.208 124.208 119.706 4.502 RESID 87 (E): HA 5.115 5.115 5.477 -0.362 RESID 87 (E): C 173.613 173.613 174.459 -0.846 RESID 87 (E): CA 55.772 55.772 55.416 0.356 RESID 87 (E): CB 35.507 35.507 33.775 1.732 RESID 87 (E): H 8.121 8.121 7.817 0.304 RESID 88 (V): N 121.754 121.754 125.035 -3.281 RESID 88 (V): HA 5.714 5.714 4.998 0.716 RESID 88 (V): C 175.480 175.480 174.707 0.773 RESID 88 (V): CA 59.770 59.770 60.508 -0.738 RESID 88 (V): CB 35.644 35.644 35.165 0.479 RESID 88 (V): H 8.822 8.822 8.973 -0.151 RESID 89 (C): N 118.234 118.234 125.614 -7.380 RESID 89 (C): HA 6.299 6.299 5.959 0.340 RESID 89 (C): C 174.126 174.126 174.407 -0.281 RESID 89 (C): CA 56.085 56.085 56.924 -0.839 RESID 89 (C): CB 33.104 33.104 31.276 1.828 RESID 89 (C): H 9.404 9.404 9.652 -0.248 RESID 90 (I): N 122.085 122.085 124.869 -2.784 RESID 90 (I): HA 5.233 5.233 4.465 0.768 RESID 90 (I): C 176.210 176.210 174.462 1.748 RESID 90 (I): CA 61.559 61.559 60.922 0.637 RESID 90 (I): CB 41.489 41.489 38.539 2.950 RESID 90 (I): H 9.773 9.773 9.400 0.373 RESID 91 (Q): N 125.884 125.884 127.904 -2.020 RESID 91 (Q): HA 4.619 4.619 4.814 -0.195 RESID 91 (Q): C 176.019 176.019 174.708 1.311 RESID 91 (Q): CA 55.222 55.222 53.016 2.207 RESID 91 (Q): CB 31.193 31.193 32.863 -1.670 RESID 91 (Q): H 8.910 8.910 8.645 0.265 RESID 92 (A): N 131.300 131.300 128.253 3.047 RESID 92 (A): HA 4.524 4.524 4.109 0.415 RESID 92 (A): C 178.514 178.514 177.528 0.986 RESID 92 (A): CA 53.466 53.466 54.031 -0.564 RESID 92 (A): CB 18.269 18.269 18.058 0.211 RESID 92 (A): H 9.888 9.888 8.944 0.944 RESID 93 (G): N 107.622 107.622 112.624 -5.002 RESID 93 (G): C 174.796 174.796 173.409 1.387 RESID 93 (G): CA 46.470 46.470 44.822 1.648 RESID 93 (G): H 9.675 9.675 8.450 1.225 RESID 94 (H): N 118.233 118.233 119.622 -1.389 RESID 94 (H): HA 4.826 4.826 5.181 -0.355 RESID 94 (H): C 173.575 173.575 172.803 0.772 RESID 94 (H): CA 56.220 56.220 55.283 0.937 RESID 94 (H): CB 31.733 31.733 33.927 -2.194 RESID 94 (H): H 8.337 8.337 8.382 -0.045 RESID 95 (I): N 118.964 118.964 122.495 -3.531 RESID 95 (I): HA 5.211 5.211 4.806 0.405 RESID 95 (I): C 174.555 174.555 173.964 0.591 RESID 95 (I): CA 60.982 60.982 59.569 1.413 RESID 95 (I): CB 38.783 38.783 39.708 -0.925 RESID 95 (I): H 8.116 8.116 7.774 0.342 RESID 96 (W): N 127.092 127.092 129.613 -2.521 RESID 96 (W): HA 5.477 5.477 5.489 -0.012 RESID 96 (W): C 176.216 176.216 176.267 -0.051 RESID 96 (W): CA 54.243 54.243 55.397 -1.153 RESID 96 (W): CB 31.768 31.768 31.518 0.250 RESID 96 (W): H 9.869 9.869 9.318 0.551 RESID 97 (I): N 113.283 113.283 117.006 -3.723 RESID 97 (I): HA 5.472 5.472 5.196 0.276 RESID 97 (I): C 175.278 175.278 175.136 0.142 RESID 97 (I): CA 59.184 59.184 58.813 0.371 RESID 97 (I): CB 39.649 39.649 40.164 -0.515 RESID 97 (I): H 8.893 8.893 9.082 -0.189 RESID 98 (G): N 109.684 109.684 112.279 -2.595 RESID 98 (G): C 172.048 172.048 172.373 -0.325 RESID 98 (G): CA 45.120 45.120 43.532 1.588 RESID 98 (G): H 9.043 9.043 8.890 0.153 RESID 99 (Y): N 117.809 117.809 121.754 -3.945 RESID 99 (Y): HA 4.908 4.908 5.106 -0.198 RESID 99 (Y): C 172.626 172.626 173.385 -0.759 RESID 99 (Y): CA 56.259 56.259 54.725 1.534 RESID 99 (Y): CB 40.147 40.147 40.641 -0.494 RESID 99 (Y): H 8.434 8.434 8.365 0.069 RESID 100 (N): N 117.139 117.139 119.491 -2.352 RESID 100 (N): HA 5.286 5.286 5.044 0.242 RESID 100 (N): C 175.315 175.315 174.809 0.506 RESID 100 (N): CA 51.986 51.986 52.645 -0.659 RESID 100 (N): CB 39.375 39.375 40.803 -1.428 RESID 100 (N): H 8.844 8.844 8.772 0.072 RESID 101 (A): N 126.218 126.218 126.730 -0.512 RESID 101 (A): HA 4.637 4.637 4.763 -0.126 RESID 101 (A): C 179.095 179.095 178.933 0.162 RESID 101 (A): CA 51.212 51.212 50.994 0.218 RESID 101 (A): CB 20.642 20.642 20.077 0.565 RESID 101 (A): H 8.870 8.870 8.721 0.149 RESID 102 (Y): N 121.067 121.067 118.471 2.596 RESID 102 (Y): HA 4.339 4.339 4.205 0.134 RESID 102 (Y): C 175.986 175.986 175.833 0.153 RESID 102 (Y): CA 60.144 60.144 60.412 -0.268 RESID 102 (Y): CB 37.653 37.653 37.496 0.157 RESID 102 (Y): H 8.720 8.720 8.734 -0.014 RESID 103 (N): N 115.289 115.289 116.594 -1.305 RESID 103 (N): HA 4.412 4.412 4.689 -0.277 RESID 103 (N): C 175.963 175.963 175.790 0.173 RESID 103 (N): CA 52.246 52.246 52.633 -0.387 RESID 103 (N): CB 37.245 37.245 38.383 -1.138 RESID 103 (N): H 7.490 7.490 7.810 -0.320 RESID 104 (G): N 107.204 107.204 107.976 -0.772 RESID 104 (G): C 174.620 174.620 173.689 0.931 RESID 104 (G): CA 45.128 45.128 44.970 0.158 RESID 104 (G): H 8.020 8.020 8.199 -0.179 RESID 105 (N): N 118.581 118.581 119.511 -0.930 RESID 105 (N): HA 4.576 4.576 4.464 0.112 RESID 105 (N): C 173.805 173.805 174.541 -0.736 RESID 105 (N): CA 53.030 53.030 53.125 -0.095 RESID 105 (N): CB 38.984 38.984 39.241 -0.257 RESID 105 (N): H 7.703 7.703 7.842 -0.139 RESID 106 (R): N 123.191 123.191 125.370 -2.179 RESID 106 (R): HA 4.564 4.564 4.624 -0.060 RESID 106 (R): C 174.360 174.360 175.235 -0.875 RESID 106 (R): CA 54.662 54.662 55.607 -0.945 RESID 106 (R): CB 30.607 30.607 30.064 0.543 RESID 106 (R): H 8.635 8.635 8.462 0.173 RESID 107 (V): N 128.482 128.482 126.219 2.263 RESID 107 (V): HA 4.553 4.553 4.212 0.341 RESID 107 (V): C 172.290 172.290 174.055 -1.765 RESID 107 (V): CA 60.684 60.684 61.174 -0.490 RESID 107 (V): CB 34.477 34.477 33.818 0.659 RESID 107 (V): H 8.668 8.668 8.075 0.593 RESID 108 (Y): N 119.055 119.055 123.992 -4.937 RESID 108 (Y): HA 5.493 5.493 5.804 -0.311 RESID 108 (Y): C 175.215 175.215 175.364 -0.149 RESID 108 (Y): CA 56.572 56.572 56.282 0.290 RESID 108 (Y): CB 42.435 42.435 41.994 0.441 RESID 108 (Y): H 8.944 8.944 9.251 -0.307 RESID 109 (C): N 124.377 124.377 121.773 2.604 RESID 109 (C): HA 5.445 5.445 5.207 0.238 RESID 109 (C): C 171.899 171.899 173.588 -1.689 RESID 109 (C): CA 54.165 54.165 55.038 -0.873 RESID 109 (C): CB 29.803 29.803 31.387 -1.584 RESID 109 (C): H 9.675 9.675 8.793 0.882 RESID 110 (P): HA 4.179 4.179 3.089 1.090 RESID 110 (P): C 175.490 175.490 177.397 -1.907 RESID 110 (P): CA 62.598 62.598 64.292 -1.694 RESID 110 (P): CB 29.456 29.456 31.048 -1.592 RESID 111 (V): N 109.293 109.293 110.647 -1.354 RESID 111 (V): HA 4.409 4.409 3.427 0.982 RESID 111 (V): C 173.598 173.598 173.899 -0.301 RESID 111 (V): CA 61.093 61.093 64.720 -3.627 RESID 111 (V): CB 33.521 33.521 30.098 3.423 RESID 111 (V): H 8.382 8.382 7.473 0.909 RESID 112 (R): N 110.825 110.825 114.856 -4.031 RESID 112 (R): HA 3.158 3.158 4.127 -0.969 RESID 112 (R): C 175.480 175.480 174.060 1.420 RESID 112 (R): CA 54.449 54.449 53.800 0.650 RESID 112 (R): CB 32.146 32.146 33.142 -0.996 RESID 112 (R): H 6.735 6.735 7.845 -1.110 RESID 113 (T): N 111.002 111.002 114.843 -3.841 RESID 113 (T): HA 4.238 4.238 4.604 -0.366 RESID 113 (T): C 174.123 174.123 173.354 0.769 RESID 113 (T): CA 62.468 62.468 62.714 -0.246 RESID 113 (T): CB 70.502 70.502 69.650 0.852 RESID 113 (T): H 8.898 8.898 7.665 1.233 RESID 114 (C): N 119.522 119.522 127.164 -7.642 RESID 114 (C): HA 4.515 4.515 5.354 -0.839 RESID 114 (C): C 172.669 172.669 172.229 0.440 RESID 114 (C): CA 59.617 59.617 57.431 2.186 RESID 114 (C): CB 29.545 29.545 30.813 -1.268 RESID 114 (C): H 7.936 7.936 8.300 -0.364 RESID 115 (Q): N 129.342 129.342 126.033 3.309 RESID 115 (Q): HA 4.628 4.628 4.643 -0.015 RESID 115 (Q): C 175.456 175.456 175.187 0.269 RESID 115 (Q): CA 54.242 54.242 54.457 -0.215 RESID 115 (Q): CB 31.176 31.176 31.193 -0.017 RESID 115 (Q): H 7.963 7.963 8.237 -0.274 RESID 116 (G): N 112.311 112.311 108.108 4.203 RESID 116 (G): C 171.907 171.907 171.865 0.042 RESID 116 (G): CA 44.217 44.217 44.938 -0.721 RESID 116 (G): H 8.591 8.591 8.213 0.378 RESID 117 (V): N 110.113 110.113 113.667 -3.554 RESID 117 (V): HA 4.138 4.138 4.569 -0.431 RESID 117 (V): C 171.857 171.857 173.138 -1.281 RESID 117 (V): CA 57.957 57.957 57.791 0.166 RESID 117 (V): CB 32.549 32.549 34.745 -2.196 RESID 117 (V): H 7.745 7.745 7.741 0.004 RESID 118 (P): HA 4.496 4.496 4.103 0.393 RESID 118 (P): CA 61.490 61.490 62.596 -1.106 RESID 118 (P): CB 29.760 29.760 30.547 -0.786 RESID 119 (P): HA 4.376 4.376 4.448 -0.072 RESID 119 (P): C 176.006 176.006 176.318 -0.312 RESID 119 (P): CA 64.156 64.156 63.668 0.488 RESID 119 (P): CB 34.035 34.035 33.156 0.879 RESID 120 (N): N 124.472 124.472 119.477 4.995 RESID 120 (N): HA 4.904 4.904 4.648 0.256 RESID 120 (N): C 172.963 172.963 173.760 -0.797 RESID 120 (N): CA 53.115 53.115 53.049 0.066 RESID 120 (N): CB 39.227 39.227 38.454 0.773 RESID 120 (N): H 8.414 8.414 7.787 0.627 RESID 121 (H): N 120.276 120.276 120.062 0.214 RESID 121 (H): HA 4.427 4.427 4.854 -0.427 RESID 121 (H): C 174.788 174.788 174.251 0.537 RESID 121 (H): CA 55.700 55.700 53.746 1.954 RESID 121 (H): CB 30.708 30.708 30.472 0.236 RESID 121 (H): H 8.591 8.591 7.790 0.801 RESID 122 (I): N 120.474 120.474 126.102 -5.628 RESID 122 (I): HA 4.345 4.345 4.362 -0.017 RESID 122 (I): C 174.718 174.718 174.872 -0.154 RESID 122 (I): CA 58.130 58.130 58.538 -0.408 RESID 122 (I): CB 39.770 39.770 38.405 1.365 RESID 122 (I): H 8.883 8.883 8.963 -0.080 RESID 123 (P): HA 4.496 4.496 4.647 -0.151 RESID 123 (P): C 177.104 177.104 176.079 1.025 RESID 123 (P): CA 62.607 62.607 62.218 0.389 RESID 123 (P): CB 32.529 32.529 32.218 0.311 RESID 124 (G): N 111.030 111.030 111.766 -0.736 RESID 124 (G): C 173.906 173.906 173.251 0.655 RESID 124 (G): CA 43.117 43.117 44.142 -1.025 RESID 124 (G): H 8.553 8.553 8.147 0.406 RESID 125 (V): N 121.916 121.916 121.503 0.413 RESID 125 (V): HA 3.920 3.920 3.778 0.142 RESID 125 (V): C 176.148 176.148 175.179 0.969 RESID 125 (V): CA 63.638 63.638 63.397 0.241 RESID 125 (V): CB 32.118 32.118 31.878 0.239 RESID 125 (V): H 8.493 8.493 8.155 0.338 RESID 126 (A): N 127.872 127.872 129.971 -2.099 RESID 126 (A): HA 4.490 4.490 4.250 0.240 RESID 126 (A): C 179.447 179.447 177.125 2.322 RESID 126 (A): CA 52.669 52.669 50.990 1.679 RESID 126 (A): CB 20.628 20.628 20.559 0.069 RESID 126 (A): H 8.835 8.835 8.203 0.632 RESID 127 (W): N 121.928 121.928 124.330 -2.402 RESID 127 (W): HA 5.113 5.113 4.897 0.216 RESID 127 (W): C 174.684 174.684 175.489 -0.805 RESID 127 (W): CA 55.629 55.629 56.273 -0.643 RESID 127 (W): CB 28.154 28.154 30.195 -2.041 RESID 127 (W): H 8.555 8.555 8.658 -0.103 RESID 128 (G): N 103.981 103.981 105.501 -1.520 RESID 128 (G): C 171.694 171.694 172.520 -0.826 RESID 128 (G): CA 45.689 45.689 44.687 1.002 RESID 128 (G): H 7.280 7.280 7.596 -0.316 RESID 129 (V): N 119.078 119.078 120.344 -1.266 RESID 129 (V): HA 4.343 4.343 4.461 -0.118 RESID 129 (V): C 173.255 173.255 174.756 -1.501 RESID 129 (V): CA 60.661 60.661 60.387 0.274 RESID 129 (V): CB 35.551 35.551 34.445 1.106 RESID 129 (V): H 8.274 8.274 8.342 -0.068 RESID 130 (F): N 122.633 122.633 125.576 -2.943 RESID 130 (F): HA 5.544 5.544 5.415 0.129 RESID 130 (F): C 175.771 175.771 175.785 -0.014 RESID 130 (F): CA 57.176 57.176 57.391 -0.215 RESID 130 (F): CB 40.670 40.670 41.299 -0.629 RESID 130 (F): H 8.464 8.464 8.723 -0.259 N HA C CA CB H RESID 3 (A): -1.291 -0.141 0.323 0.912 -0.303 -0.017 RESID 4 (K): -6.082 0.263 -0.856 0.170 0.724 -0.243 RESID 5 (N): 6.600 0.445 -0.909 -2.978 1.548 -0.058 RESID 6 (Y): 5.808 0.493 -0.003 -3.012 1.667 -0.215 RESID 7 (M): 0.886 -0.334 0.610 0.880 0.135 0.157 RESID 8 (D): -3.320 -0.103 0.121 -0.051 -0.117 -0.424 RESID 9 (K): -2.202 -0.232 1.173 1.005 -0.942 -0.263 RESID 10 (G): -0.746 ----- 0.751 0.764 ----- 0.264 RESID 11 (T): -5.175 -0.181 0.494 -0.379 1.966 -0.323 RESID 12 (S): -1.390 -0.096 0.307 -0.277 -0.135 0.148 RESID 13 (S): 0.449 -0.011 0.727 -0.975 -0.038 0.399 RESID 14 (S): 1.141 -0.094 1.387 1.067 -0.090 0.361 RESID 15 (T): -3.032 -0.015 0.569 -0.639 1.753 -0.149 RESID 16 (V): -4.831 -0.036 0.426 1.393 2.241 -0.078 RESID 17 (V): -1.085 -0.139 -0.127 -0.281 0.128 0.388 RESID 18 (K): 7.169 0.409 0.220 -0.715 2.127 -0.036 RESID 19 (D): 1.612 0.159 -0.345 -1.470 -0.076 0.570 RESID 20 (G): -2.477 ----- 0.743 1.247 ----- 0.331 RESID 21 (K): -1.481 0.094 0.885 -0.215 0.838 -0.298 RESID 22 (T): -3.025 0.028 -0.275 -1.105 0.189 -0.023 RESID 24 (S): ----- 0.017 -0.004 -0.515 -0.063 ----- RESID 25 (A): 2.932 -0.305 1.031 1.268 -1.257 0.506 RESID 26 (S): -0.478 0.142 0.149 -2.155 0.729 -0.557 RESID 27 (T): -0.480 0.016 -0.004 -0.263 0.477 0.527 RESID 28 (P): ----- -0.239 0.909 0.511 2.134 ----- RESID 29 (A): 0.802 -0.199 0.301 0.028 -0.065 0.014 RESID 30 (T): -0.430 0.029 -2.024 -1.317 0.744 0.267 RESID 31 (R): 2.893 0.056 -1.611 -3.582 1.556 -0.340 RESID 32 (P): ----- -0.130 1.754 1.413 2.286 ----- RESID 33 (V): -0.062 0.249 0.630 -1.134 1.560 0.497 RESID 34 (T): -1.682 0.129 0.909 -1.156 -0.175 -0.711 RESID 35 (G): -1.157 ----- 1.240 0.006 ----- -0.237 RESID 36 (S): -0.059 -0.253 0.950 0.225 0.032 0.080 RESID 37 (W): -0.291 -0.589 -0.191 0.922 0.193 0.687 RESID 38 (K): 2.008 -0.178 -1.682 1.310 0.192 -0.169 RESID 39 (K): -1.336 0.416 0.909 -0.814 0.187 -0.006 RESID 40 (N): -1.233 0.197 1.212 -0.960 -0.019 -0.412 RESID 41 (Q): -0.619 -0.062 0.369 0.649 0.183 0.153 RESID 42 (Y): 0.977 -0.071 -0.537 0.213 0.251 0.026 RESID 43 (G): -2.415 ----- -1.101 -0.508 ----- 0.210 RESID 44 (T): 3.758 -0.472 0.416 -0.157 -1.911 -0.233 RESID 45 (W): 3.332 0.396 -0.314 0.005 -0.048 -0.577 RESID 46 (Y): 3.173 0.087 -0.208 1.095 1.882 0.933 RESID 47 (K): 0.468 -0.276 -1.714 1.391 -0.537 -0.392 RESID 48 (P): ----- -0.191 0.641 -0.164 0.341 ----- RESID 49 (E): 0.869 -0.474 -3.298 1.726 0.922 -0.582 RESID 50 (N): -2.791 -0.227 0.080 -0.324 -0.123 -0.376 RESID 51 (A): -1.232 -0.085 -1.672 0.682 -2.500 -1.046 RESID 52 (T): -2.248 0.157 -0.017 0.133 0.888 0.099 RESID 53 (F): -0.935 -0.015 -0.164 -0.213 0.886 0.086 RESID 54 (V): -0.883 -0.062 1.658 -0.255 -1.057 -0.032 RESID 55 (N): 0.091 -0.085 1.027 0.480 -1.394 0.734 RESID 56 (G): 4.265 ----- -0.695 -0.047 ----- 0.036 RESID 57 (N): -2.372 -0.127 0.390 0.863 1.473 -0.461 RESID 58 (Q): 0.318 0.151 -0.632 0.103 1.133 0.168 RESID 59 (P): ----- 0.103 0.268 -0.463 0.275 ----- RESID 60 (I): -4.544 0.077 -0.134 0.223 1.635 -0.468 RESID 61 (V): 0.148 -0.159 0.327 2.228 -0.963 -0.234 RESID 62 (T): -3.400 0.168 1.103 0.608 -0.402 -1.154 RESID 63 (R): -1.380 0.126 0.356 -0.723 0.560 0.178 RESID 64 (I): -2.766 0.479 2.092 -1.610 0.298 0.049 RESID 65 (G): -0.282 ----- 0.367 1.635 ----- 0.454 RESID 66 (S): -0.257 -0.031 -1.032 0.496 -1.244 -0.158 RESID 67 (P): ----- -0.916 -4.392 -1.648 -5.360 ----- RESID 68 (F): -7.112 0.072 1.607 -1.329 1.929 -0.458 RESID 69 (L): -2.896 -0.165 -0.662 -1.200 -1.267 -0.172 RESID 70 (N): -4.698 0.018 1.514 -0.799 -0.441 -0.587 RESID 71 (A): -0.060 0.010 -1.310 1.240 -0.626 -0.246 RESID 72 (P): ----- 0.114 0.665 -0.507 0.207 ----- RESID 73 (V): -2.171 0.124 0.458 2.734 -1.498 0.138 RESID 74 (G): 2.196 ----- 0.325 -0.137 ----- -0.004 RESID 75 (G): -2.666 ----- 1.330 -0.553 ----- -0.598 RESID 76 (N): -2.736 0.228 1.565 -0.330 -2.275 0.157 RESID 77 (L): 1.683 -0.143 0.017 0.985 -1.081 1.080 RESID 78 (P): ----- -0.152 1.653 0.498 0.277 ----- RESID 79 (A): 2.477 0.174 1.593 0.482 -0.912 0.516 RESID 80 (G): -0.140 ----- -0.766 0.671 ----- -0.266 RESID 81 (A): -0.990 -0.057 -0.590 0.200 1.466 0.059 RESID 82 (T): -5.573 0.474 0.871 -0.604 1.678 -0.161 RESID 83 (I): -1.958 0.047 -0.105 -0.158 2.244 0.369 RESID 84 (V): -1.257 0.287 1.065 1.180 -1.407 -0.608 RESID 85 (Y): 1.609 0.450 0.028 0.680 1.412 0.134 RESID 86 (D): -2.037 0.518 1.846 0.942 0.763 0.197 RESID 87 (E): 4.502 -0.362 -0.846 0.356 1.732 0.304 RESID 88 (V): -3.281 0.716 0.773 -0.738 0.479 -0.151 RESID 89 (C): -7.380 0.340 -0.281 -0.839 1.828 -0.248 RESID 90 (I): -2.784 0.768 1.748 0.637 2.950 0.373 RESID 91 (Q): -2.020 -0.195 1.311 2.207 -1.670 0.265 RESID 92 (A): 3.047 0.415 0.986 -0.564 0.211 0.944 RESID 93 (G): -5.002 ----- 1.387 1.648 ----- 1.225 RESID 94 (H): -1.389 -0.355 0.772 0.937 -2.194 -0.045 RESID 95 (I): -3.531 0.405 0.591 1.413 -0.925 0.342 RESID 96 (W): -2.521 -0.012 -0.051 -1.153 0.250 0.551 RESID 97 (I): -3.723 0.276 0.142 0.371 -0.515 -0.189 RESID 98 (G): -2.595 ----- -0.325 1.588 ----- 0.153 RESID 99 (Y): -3.945 -0.198 -0.759 1.534 -0.494 0.069 RESID 100 (N): -2.352 0.242 0.506 -0.659 -1.428 0.072 RESID 101 (A): -0.512 -0.126 0.162 0.218 0.565 0.149 RESID 102 (Y): 2.596 0.134 0.153 -0.268 0.157 -0.014 RESID 103 (N): -1.305 -0.277 0.173 -0.387 -1.138 -0.320 RESID 104 (G): -0.772 ----- 0.931 0.158 ----- -0.179 RESID 105 (N): -0.930 0.112 -0.736 -0.095 -0.257 -0.139 RESID 106 (R): -2.179 -0.060 -0.875 -0.945 0.543 0.173 RESID 107 (V): 2.263 0.341 -1.765 -0.490 0.659 0.593 RESID 108 (Y): -4.937 -0.311 -0.149 0.290 0.441 -0.307 RESID 109 (C): 2.604 0.238 -1.689 -0.873 -1.584 0.882 RESID 110 (P): ----- 1.090 -1.907 -1.694 -1.592 ----- RESID 111 (V): -1.354 0.982 -0.301 -3.627 3.423 0.909 RESID 112 (R): -4.031 -0.969 1.420 0.650 -0.996 -1.110 RESID 113 (T): -3.841 -0.366 0.769 -0.246 0.852 1.233 RESID 114 (C): -7.642 -0.839 0.440 2.186 -1.268 -0.364 RESID 115 (Q): 3.309 -0.015 0.269 -0.215 -0.017 -0.274 RESID 116 (G): 4.203 ----- 0.042 -0.721 ----- 0.378 RESID 117 (V): -3.554 -0.431 -1.281 0.166 -2.196 0.004 RESID 118 (P): ----- 0.393 ----- -1.106 -0.786 ----- RESID 119 (P): ----- -0.072 -0.312 0.488 0.879 ----- RESID 120 (N): 4.995 0.256 -0.797 0.066 0.773 0.627 RESID 121 (H): 0.214 -0.427 0.537 1.954 0.236 0.801 RESID 122 (I): -5.628 -0.017 -0.154 -0.408 1.365 -0.080 RESID 123 (P): ----- -0.151 1.025 0.389 0.311 ----- RESID 124 (G): -0.736 ----- 0.655 -1.025 ----- 0.406 RESID 125 (V): 0.413 0.142 0.969 0.241 0.239 0.338 RESID 126 (A): -2.099 0.240 2.322 1.679 0.069 0.632 RESID 127 (W): -2.402 0.216 -0.805 -0.643 -2.041 -0.103 RESID 128 (G): -1.520 ----- -0.826 1.002 ----- -0.316 RESID 129 (V): -1.266 -0.118 -1.501 0.274 1.106 -0.068 RESID 130 (F): -2.943 0.129 -0.014 -0.215 -0.629 -0.259 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 115 Average Difference: 0.923 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 143 Average Difference: -0.036 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 127 Average Difference: -0.142 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 128 Average Difference: -0.020 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 113 Average Difference: -0.132 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 115 Average Difference: -0.042 +/- 0.452 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 5.117 -0.351 RESID 2 (N): C 174.930 174.930 173.173 1.757 RESID 2 (N): CA 53.209 53.209 52.981 0.228 RESID 2 (N): CB 39.213 39.213 40.337 -1.123 RESID 3 (A): N 124.643 124.643 125.840 -1.197 RESID 3 (A): HA 4.264 4.264 4.535 -0.271 RESID 3 (A): C 177.790 177.790 176.260 1.530 RESID 3 (A): CA 52.837 52.837 51.611 1.226 RESID 3 (A): CB 19.240 19.240 21.397 -2.157 RESID 3 (A): H 8.386 8.386 8.359 0.027 RESID 4 (K): N 120.203 120.203 121.024 -0.821 RESID 4 (K): HA 4.223 4.223 4.256 -0.033 RESID 4 (K): C 176.230 176.230 176.013 0.217 RESID 4 (K): CA 56.534 56.534 56.090 0.444 RESID 4 (K): CB 32.811 32.811 33.006 -0.195 RESID 4 (K): H 8.300 8.300 8.452 -0.152 RESID 5 (N): N 119.229 119.229 123.834 -4.605 RESID 5 (N): HA 4.668 4.668 4.605 0.063 RESID 5 (N): C 175.033 175.033 174.544 0.489 RESID 5 (N): CA 53.125 53.125 52.922 0.203 RESID 5 (N): CB 38.777 38.777 38.899 -0.122 RESID 5 (N): H 8.320 8.320 8.594 -0.274 RESID 6 (Y): N 120.593 120.593 120.701 -0.108 RESID 6 (Y): HA 4.510 4.510 4.214 0.296 RESID 6 (Y): C 175.554 175.554 175.345 0.209 RESID 6 (Y): CA 58.213 58.213 58.223 -0.010 RESID 6 (Y): CB 38.601 38.601 37.896 0.705 RESID 6 (Y): H 8.087 8.087 8.336 -0.249 RESID 7 (M): N 121.477 121.477 123.303 -1.826 RESID 7 (M): HA 4.391 4.391 4.642 -0.251 RESID 7 (M): C 175.609 175.609 175.415 0.194 RESID 7 (M): CA 55.494 55.494 53.695 1.799 RESID 7 (M): CB 32.970 32.970 30.550 2.420 RESID 7 (M): H 8.121 8.121 8.571 -0.450 RESID 8 (D): N 121.704 121.704 123.228 -1.524 RESID 8 (D): HA 4.555 4.555 4.745 -0.190 RESID 8 (D): C 176.344 176.344 176.687 -0.343 RESID 8 (D): CA 54.471 54.471 52.910 1.561 RESID 8 (D): CB 41.322 41.322 41.699 -0.377 RESID 8 (D): H 8.189 8.189 7.885 0.304 RESID 9 (K): N 122.168 122.168 116.378 5.790 RESID 9 (K): HA 4.307 4.307 4.075 0.232 RESID 9 (K): C 177.267 177.267 176.118 1.149 RESID 9 (K): CA 56.622 56.622 56.416 0.206 RESID 9 (K): CB 32.765 32.765 30.538 2.227 RESID 9 (K): H 8.335 8.335 8.675 -0.340 RESID 10 (G): N 109.505 109.505 108.375 1.130 RESID 10 (G): C 174.568 174.568 174.126 0.442 RESID 10 (G): CA 45.583 45.583 44.325 1.258 RESID 10 (G): H 8.497 8.497 8.152 0.345 RESID 11 (T): N 113.312 113.312 121.069 -7.757 RESID 11 (T): HA 4.396 4.396 4.114 0.282 RESID 11 (T): C 174.719 174.719 174.526 0.193 RESID 11 (T): CA 61.779 61.779 63.527 -1.748 RESID 11 (T): CB 69.963 69.963 68.707 1.256 RESID 11 (T): H 8.081 8.081 7.845 0.236 RESID 12 (S): N 118.272 118.272 120.860 -2.588 RESID 12 (S): HA 4.499 4.499 4.537 -0.038 RESID 12 (S): C 174.766 174.766 174.116 0.650 RESID 12 (S): CA 58.432 58.432 58.395 0.037 RESID 12 (S): CB 63.986 63.986 63.238 0.748 RESID 12 (S): H 8.413 8.413 8.443 -0.030 RESID 13 (S): N 118.106 118.106 117.378 0.728 RESID 13 (S): HA 4.518 4.518 4.612 -0.094 RESID 13 (S): C 174.674 174.674 174.752 -0.078 RESID 13 (S): CA 58.607 58.607 58.209 0.398 RESID 13 (S): CB 63.869 63.869 64.556 -0.688 RESID 13 (S): H 8.414 8.414 7.795 0.619 RESID 14 (S): N 117.724 117.724 117.471 0.253 RESID 14 (S): HA 4.535 4.535 4.440 0.095 RESID 14 (S): C 174.743 174.743 175.760 -1.017 RESID 14 (S): CA 58.630 58.630 59.800 -1.170 RESID 14 (S): CB 63.798 63.798 63.414 0.384 RESID 14 (S): H 8.379 8.379 8.549 -0.170 RESID 15 (T): N 116.549 116.549 114.429 2.120 RESID 15 (T): HA 4.336 4.336 4.015 0.321 RESID 15 (T): C 174.310 174.310 173.906 0.404 RESID 15 (T): CA 62.161 62.161 63.879 -1.718 RESID 15 (T): CB 69.603 69.603 68.057 1.546 RESID 15 (T): H 8.195 8.195 8.313 -0.118 RESID 16 (V): N 123.406 123.406 122.141 1.265 RESID 16 (V): HA 4.102 4.102 4.146 -0.044 RESID 16 (V): C 175.934 175.934 176.065 -0.131 RESID 16 (V): CA 62.512 62.512 63.466 -0.954 RESID 16 (V): CB 32.738 32.738 30.688 2.050 RESID 16 (V): H 8.121 8.121 7.706 0.415 RESID 17 (V): N 125.445 125.445 122.200 3.245 RESID 17 (V): HA 4.085 4.085 4.293 -0.208 RESID 17 (V): C 176.102 176.102 176.259 -0.157 RESID 17 (V): CA 62.279 62.279 62.161 0.118 RESID 17 (V): CB 32.677 32.677 32.530 0.147 RESID 17 (V): H 8.293 8.293 7.860 0.433 RESID 18 (K): N 126.281 126.281 122.579 3.702 RESID 18 (K): HA 4.342 4.342 4.216 0.126 RESID 18 (K): C 176.138 176.138 175.444 0.694 RESID 18 (K): CA 56.205 56.205 56.402 -0.197 RESID 18 (K): CB 33.146 33.146 31.528 1.618 RESID 18 (K): H 8.478 8.478 7.825 0.653 RESID 19 (D): N 121.904 121.904 123.530 -1.626 RESID 19 (D): HA 4.564 4.564 4.740 -0.176 RESID 19 (D): C 176.698 176.698 175.566 1.132 RESID 19 (D): CA 54.385 54.385 54.117 0.268 RESID 19 (D): CB 41.223 41.223 41.559 -0.336 RESID 19 (D): H 8.379 8.379 8.124 0.255 RESID 20 (G): N 109.177 109.177 112.149 -2.972 RESID 20 (G): C 174.374 174.374 173.703 0.671 RESID 20 (G): CA 45.638 45.638 45.023 0.615 RESID 20 (G): H 8.390 8.390 8.176 0.214 RESID 21 (K): N 120.814 120.814 123.922 -3.108 RESID 21 (K): HA 4.389 4.389 4.299 0.090 RESID 21 (K): C 177.041 177.041 176.003 1.038 RESID 21 (K): CA 56.576 56.576 56.410 0.166 RESID 21 (K): CB 33.090 33.090 31.307 1.783 RESID 21 (K): H 8.229 8.229 8.365 -0.136 RESID 22 (T): N 115.105 115.105 117.814 -2.709 RESID 22 (T): HA 4.393 4.393 4.564 -0.171 RESID 22 (T): C 174.607 174.607 174.185 0.422 RESID 22 (T): CA 61.880 61.880 61.043 0.837 RESID 22 (T): CB 69.736 69.736 69.951 -0.214 RESID 22 (T): H 8.237 8.237 7.889 0.348 RESID 24 (S): HA 4.486 4.486 4.229 0.257 RESID 24 (S): C 174.299 174.299 173.654 0.645 RESID 24 (S): CA 58.547 58.547 60.528 -1.981 RESID 24 (S): CB 63.787 63.787 63.565 0.222 RESID 25 (A): N 125.891 125.891 123.859 2.032 RESID 25 (A): HA 4.376 4.376 4.565 -0.189 RESID 25 (A): C 177.660 177.660 176.328 1.332 RESID 25 (A): CA 52.629 52.629 51.568 1.061 RESID 25 (A): CB 19.291 19.291 20.053 -0.762 RESID 25 (A): H 8.328 8.328 7.865 0.463 RESID 26 (S): N 115.155 115.155 117.801 -2.646 RESID 26 (S): HA 4.486 4.486 4.521 -0.035 RESID 26 (S): C 174.291 174.291 174.023 0.268 RESID 26 (S): CA 58.237 58.237 59.368 -1.131 RESID 26 (S): CB 63.917 63.917 64.007 -0.090 RESID 26 (S): H 8.267 8.267 8.829 -0.562 RESID 27 (T): N 118.324 118.324 113.517 4.807 RESID 27 (T): HA 4.627 4.627 4.775 -0.148 RESID 27 (T): C 172.782 172.782 172.701 0.081 RESID 27 (T): CA 59.748 59.748 60.209 -0.460 RESID 27 (T): CB 69.702 69.702 70.169 -0.467 RESID 27 (T): H 8.164 8.164 7.496 0.668 RESID 28 (P): HA 4.403 4.403 4.444 -0.041 RESID 28 (P): C 176.630 176.630 176.485 0.145 RESID 28 (P): CA 63.250 63.250 64.446 -1.196 RESID 28 (P): CB 32.165 32.165 31.655 0.510 RESID 29 (A): N 124.263 124.263 119.400 4.863 RESID 29 (A): HA 4.349 4.349 4.094 0.255 RESID 29 (A): C 177.974 177.974 176.856 1.118 RESID 29 (A): CA 52.655 52.655 52.830 -0.175 RESID 29 (A): CB 19.277 19.277 17.928 1.349 RESID 29 (A): H 8.432 8.432 7.909 0.523 RESID 30 (T): N 113.368 113.368 116.651 -3.283 RESID 30 (T): HA 4.281 4.281 4.333 -0.052 RESID 30 (T): C 174.257 174.257 174.167 0.090 RESID 30 (T): CA 61.656 61.656 63.507 -1.851 RESID 30 (T): CB 69.801 69.801 67.964 1.837 RESID 30 (T): H 8.106 8.106 8.282 -0.176 RESID 31 (R): N 124.700 124.700 124.102 0.598 RESID 31 (R): HA 4.650 4.650 4.634 0.016 RESID 31 (R): C 174.094 174.094 174.132 -0.038 RESID 31 (R): CA 54.051 54.051 56.501 -2.450 RESID 31 (R): CB 30.374 30.374 29.910 0.464 RESID 31 (R): H 8.318 8.318 8.151 0.167 RESID 32 (P): HA 4.499 4.499 4.494 0.005 RESID 32 (P): C 177.065 177.065 175.612 1.453 RESID 32 (P): CA 63.060 63.060 62.373 0.687 RESID 32 (P): CB 32.157 32.157 30.538 1.619 RESID 33 (V): N 120.890 120.890 127.708 -6.818 RESID 33 (V): HA 4.208 4.208 3.984 0.224 RESID 33 (V): C 176.668 176.668 176.238 0.430 RESID 33 (V): CA 62.608 62.608 62.297 0.312 RESID 33 (V): CB 32.747 32.747 31.623 1.124 RESID 33 (V): H 8.447 8.447 7.861 0.586 RESID 34 (T): N 116.709 116.709 119.158 -2.449 RESID 34 (T): HA 4.377 4.377 4.961 -0.584 RESID 34 (T): C 174.791 174.791 175.072 -0.281 RESID 34 (T): CA 61.700 61.700 60.404 1.296 RESID 34 (T): CB 69.697 69.697 70.173 -0.476 RESID 34 (T): H 8.221 8.221 7.653 0.568 RESID 35 (G): N 111.182 111.182 111.241 -0.059 RESID 35 (G): C 173.940 173.940 175.454 -1.514 RESID 35 (G): CA 45.656 45.656 44.417 1.239 RESID 35 (G): H 8.376 8.376 7.728 0.648 RESID 36 (S): N 116.779 116.779 115.742 1.037 RESID 36 (S): HA 4.456 4.456 4.622 -0.166 RESID 36 (S): C 173.880 173.880 173.345 0.535 RESID 36 (S): CA 58.255 58.255 58.724 -0.469 RESID 36 (S): CB 64.195 64.195 63.028 1.167 RESID 36 (S): H 8.456 8.456 8.591 -0.135 RESID 37 (W): N 121.744 121.744 121.508 0.236 RESID 37 (W): HA 4.528 4.528 4.630 -0.102 RESID 37 (W): C 176.500 176.500 176.553 -0.053 RESID 37 (W): CA 58.090 58.090 57.280 0.810 RESID 37 (W): CB 31.007 31.007 30.998 0.008 RESID 37 (W): H 8.171 8.171 7.371 0.800 RESID 38 (K): N 123.158 123.158 121.528 1.630 RESID 38 (K): HA 4.626 4.626 4.713 -0.087 RESID 38 (K): C 172.839 172.839 175.413 -2.574 RESID 38 (K): CA 55.156 55.156 54.823 0.333 RESID 38 (K): CB 36.656 36.656 34.903 1.753 RESID 38 (K): H 8.736 8.736 9.106 -0.370 RESID 39 (K): N 121.526 121.526 125.572 -4.046 RESID 39 (K): HA 4.740 4.740 4.044 0.696 RESID 39 (K): C 177.510 177.510 176.085 1.425 RESID 39 (K): CA 54.316 54.316 55.710 -1.394 RESID 39 (K): CB 33.357 33.357 32.646 0.711 RESID 39 (K): H 8.123 8.123 8.461 -0.338 RESID 40 (N): N 123.988 123.988 124.865 -0.877 RESID 40 (N): HA 5.056 5.056 4.954 0.102 RESID 40 (N): C 177.524 177.524 176.234 1.290 RESID 40 (N): CA 50.840 50.840 51.926 -1.086 RESID 40 (N): CB 39.156 39.156 41.177 -2.021 RESID 40 (N): H 8.583 8.583 8.950 -0.367 RESID 41 (Q): N 116.529 116.529 121.778 -5.249 RESID 41 (Q): HA 4.060 4.060 4.035 0.025 RESID 41 (Q): C 175.829 175.829 176.017 -0.188 RESID 41 (Q): CA 57.761 57.761 58.222 -0.461 RESID 41 (Q): CB 27.947 27.947 28.360 -0.413 RESID 41 (Q): H 8.856 8.856 8.789 0.067 RESID 42 (Y): N 119.255 119.255 118.060 1.195 RESID 42 (Y): HA 4.651 4.651 4.462 0.189 RESID 42 (Y): C 175.782 175.782 176.541 -0.759 RESID 42 (Y): CA 57.120 57.120 58.310 -1.190 RESID 42 (Y): CB 38.118 38.118 37.861 0.257 RESID 42 (Y): H 7.604 7.604 7.381 0.223 RESID 43 (G): N 106.354 106.354 107.316 -0.962 RESID 43 (G): C 173.297 173.297 174.279 -0.982 RESID 43 (G): CA 45.163 45.163 45.384 -0.221 RESID 43 (G): H 7.993 7.993 7.906 0.087 RESID 44 (T): N 120.062 120.062 116.367 3.695 RESID 44 (T): HA 4.176 4.176 4.691 -0.515 RESID 44 (T): C 173.969 173.969 173.915 0.054 RESID 44 (T): CA 62.132 62.132 62.555 -0.423 RESID 44 (T): CB 68.989 68.989 70.145 -1.156 RESID 44 (T): H 7.781 7.781 7.259 0.522 RESID 45 (W): N 129.666 129.666 126.256 3.410 RESID 45 (W): HA 5.676 5.676 5.486 0.190 RESID 45 (W): C 175.999 175.999 176.217 -0.218 RESID 45 (W): CA 56.606 56.606 56.482 0.124 RESID 45 (W): CB 30.641 30.641 31.165 -0.524 RESID 45 (W): H 8.041 8.041 9.011 -0.970 RESID 46 (Y): N 122.938 122.938 118.333 4.605 RESID 46 (Y): HA 6.338 6.338 6.300 0.038 RESID 46 (Y): C 173.663 173.663 173.592 0.071 RESID 46 (Y): CA 56.307 56.307 55.374 0.933 RESID 46 (Y): CB 44.125 44.125 42.655 1.470 RESID 46 (Y): H 10.329 10.329 9.606 0.723 RESID 47 (K): N 118.986 118.986 118.397 0.589 RESID 47 (K): HA 4.771 4.771 4.744 0.027 RESID 47 (K): C 172.462 172.462 173.800 -1.338 RESID 47 (K): CA 53.712 53.712 53.333 0.379 RESID 47 (K): CB 34.118 34.118 34.485 -0.367 RESID 47 (K): H 8.923 8.923 9.172 -0.249 RESID 48 (P): HA 4.802 4.802 4.943 -0.141 RESID 48 (P): C 176.747 176.747 176.105 0.642 RESID 48 (P): CA 62.665 62.665 63.114 -0.449 RESID 48 (P): CB 32.039 32.039 31.826 0.213 RESID 49 (E): N 125.285 125.285 124.000 1.285 RESID 49 (E): HA 3.988 3.988 4.383 -0.395 RESID 49 (E): C 170.927 170.927 174.504 -3.577 RESID 49 (E): CA 57.870 57.870 55.858 2.012 RESID 49 (E): CB 33.230 33.230 32.384 0.846 RESID 49 (E): H 7.771 7.771 8.497 -0.726 RESID 50 (N): N 122.328 122.328 123.661 -1.333 RESID 50 (N): HA 5.398 5.398 5.603 -0.205 RESID 50 (N): C 173.648 173.648 174.551 -0.903 RESID 50 (N): CA 51.686 51.686 53.117 -1.431 RESID 50 (N): CB 39.646 39.646 39.073 0.573 RESID 50 (N): H 8.148 8.148 8.619 -0.471 RESID 51 (A): N 126.527 126.527 127.244 -0.717 RESID 51 (A): HA 4.453 4.453 4.543 -0.090 RESID 51 (A): C 172.872 172.872 174.804 -1.932 RESID 51 (A): CA 51.597 51.597 50.376 1.221 RESID 51 (A): CB 19.670 19.670 22.824 -3.154 RESID 51 (A): H 7.085 7.085 8.182 -1.097 RESID 52 (T): N 112.831 112.831 115.670 -2.839 RESID 52 (T): HA 5.167 5.167 5.215 -0.048 RESID 52 (T): C 172.852 172.852 172.970 -0.118 RESID 52 (T): CA 62.232 62.232 61.905 0.327 RESID 52 (T): CB 71.068 71.068 70.729 0.339 RESID 52 (T): H 8.036 8.036 8.097 -0.061 RESID 53 (F): N 127.883 127.883 127.935 -0.052 RESID 53 (F): HA 5.323 5.323 5.250 0.073 RESID 53 (F): C 172.928 172.928 172.886 0.042 RESID 53 (F): CA 55.275 55.275 55.465 -0.190 RESID 53 (F): CB 43.205 43.205 42.882 0.323 RESID 53 (F): H 9.714 9.714 9.475 0.239 RESID 54 (V): N 127.284 127.284 128.183 -0.899 RESID 54 (V): HA 4.320 4.320 3.965 0.355 RESID 54 (V): C 175.842 175.842 173.926 1.916 RESID 54 (V): CA 60.152 60.152 60.838 -0.686 RESID 54 (V): CB 31.738 31.738 31.741 -0.003 RESID 54 (V): H 8.583 8.583 8.784 -0.201 RESID 55 (N): N 125.723 125.723 125.050 0.673 RESID 55 (N): HA 4.160 4.160 4.298 -0.138 RESID 55 (N): C 176.333 176.333 175.144 1.189 RESID 55 (N): CA 53.589 53.589 52.619 0.970 RESID 55 (N): CB 38.645 38.645 39.830 -1.185 RESID 55 (N): H 8.970 8.970 7.904 1.066 RESID 56 (G): N 114.389 114.389 112.811 1.578 RESID 56 (G): C 173.882 173.882 174.904 -1.022 RESID 56 (G): CA 44.676 44.676 46.110 -1.434 RESID 56 (G): H 8.360 8.360 8.564 -0.204 RESID 57 (N): N 115.511 115.511 119.230 -3.719 RESID 57 (N): HA 4.511 4.511 4.650 -0.139 RESID 57 (N): C 174.741 174.741 175.435 -0.694 RESID 57 (N): CA 54.213 54.213 54.763 -0.549 RESID 57 (N): CB 38.629 38.629 38.989 -0.360 RESID 57 (N): H 8.149 8.149 8.729 -0.580 RESID 58 (Q): N 118.128 118.128 115.798 2.330 RESID 58 (Q): HA 4.960 4.960 4.694 0.266 RESID 58 (Q): C 172.603 172.603 172.846 -0.243 RESID 58 (Q): CA 52.633 52.633 53.240 -0.607 RESID 58 (Q): CB 30.568 30.568 29.365 1.203 RESID 58 (Q): H 7.702 7.702 7.913 -0.211 RESID 59 (P): HA 4.940 4.940 4.733 0.207 RESID 59 (P): C 176.506 176.506 176.084 0.422 RESID 59 (P): CA 62.256 62.256 62.702 -0.446 RESID 59 (P): CB 32.660 32.660 32.194 0.466 RESID 60 (I): N 120.974 120.974 125.562 -4.588 RESID 60 (I): HA 4.274 4.274 4.219 0.055 RESID 60 (I): C 175.190 175.190 175.143 0.047 RESID 60 (I): CA 60.687 60.687 60.140 0.547 RESID 60 (I): CB 42.745 42.745 41.247 1.498 RESID 60 (I): H 8.126 8.126 8.698 -0.572 RESID 61 (V): N 128.224 128.224 127.870 0.354 RESID 61 (V): HA 4.113 4.113 4.061 0.052 RESID 61 (V): C 175.973 175.973 175.529 0.444 RESID 61 (V): CA 64.276 64.276 62.206 2.070 RESID 61 (V): CB 31.930 31.930 32.745 -0.814 RESID 61 (V): H 8.421 8.421 8.675 -0.254 RESID 62 (T): N 118.454 118.454 122.115 -3.661 RESID 62 (T): HA 5.021 5.021 4.910 0.111 RESID 62 (T): C 174.936 174.936 173.968 0.968 RESID 62 (T): CA 61.286 61.286 60.788 0.498 RESID 62 (T): CB 71.133 71.133 71.236 -0.103 RESID 62 (T): H 7.989 7.989 8.972 -0.983 RESID 63 (R): N 118.225 118.225 120.101 -1.876 RESID 63 (R): HA 5.429 5.429 5.576 -0.147 RESID 63 (R): C 175.607 175.607 175.210 0.397 RESID 63 (R): CA 52.647 52.647 53.188 -0.541 RESID 63 (R): CB 33.603 33.603 33.187 0.416 RESID 63 (R): H 9.336 9.336 9.174 0.162 RESID 64 (I): N 119.746 119.746 120.299 -0.553 RESID 64 (I): HA 4.465 4.465 4.510 -0.045 RESID 64 (I): C 179.206 179.206 177.714 1.492 RESID 64 (I): CA 60.189 60.189 60.004 0.185 RESID 64 (I): CB 38.248 38.248 38.845 -0.597 RESID 64 (I): H 8.741 8.741 8.218 0.523 RESID 65 (G): N 116.059 116.059 117.636 -1.577 RESID 65 (G): C 174.185 174.185 173.709 0.476 RESID 65 (G): CA 47.671 47.671 46.636 1.035 RESID 65 (G): H 9.316 9.316 9.295 0.021 RESID 66 (S): N 114.840 114.840 114.543 0.297 RESID 66 (S): HA 4.160 4.160 4.036 0.124 RESID 66 (S): C 170.281 170.281 171.412 -1.131 RESID 66 (S): CA 56.207 56.207 55.070 1.137 RESID 66 (S): CB 63.737 63.737 65.505 -1.768 RESID 66 (S): H 7.412 7.412 7.385 0.027 RESID 67 (P): HA 2.639 2.639 3.634 -0.995 RESID 67 (P): C 170.030 170.030 174.223 -4.193 RESID 67 (P): CA 59.670 59.670 61.296 -1.626 RESID 67 (P): CB 25.910 25.910 31.233 -5.323 RESID 68 (F): N 111.778 111.778 118.775 -6.997 RESID 68 (F): HA 4.493 4.493 4.400 0.093 RESID 68 (F): C 177.055 177.055 175.878 1.177 RESID 68 (F): CA 55.628 55.628 56.579 -0.951 RESID 68 (F): CB 43.358 43.358 41.654 1.704 RESID 68 (F): H 6.610 6.610 6.931 -0.321 RESID 69 (L): N 119.491 119.491 122.859 -3.368 RESID 69 (L): HA 4.313 4.313 4.432 -0.119 RESID 69 (L): C 176.326 176.326 177.506 -1.180 RESID 69 (L): CA 56.231 56.231 57.434 -1.204 RESID 69 (L): CB 40.870 40.870 41.752 -0.882 RESID 69 (L): H 8.388 8.388 8.536 -0.148 RESID 70 (N): N 112.229 112.229 115.947 -3.718 RESID 70 (N): HA 4.842 4.842 4.754 0.088 RESID 70 (N): C 175.620 175.620 174.725 0.895 RESID 70 (N): CA 51.668 51.668 52.124 -0.456 RESID 70 (N): CB 37.653 37.653 37.058 0.595 RESID 70 (N): H 7.675 7.675 8.322 -0.647 RESID 71 (A): N 123.955 123.955 124.451 -0.496 RESID 71 (A): HA 4.559 4.559 4.463 0.096 RESID 71 (A): C 174.274 174.274 175.712 -1.438 RESID 71 (A): CA 51.470 51.470 50.640 0.830 RESID 71 (A): CB 17.843 17.843 18.252 -0.409 RESID 71 (A): H 7.152 7.152 7.291 -0.139 RESID 72 (P): HA 4.413 4.413 4.255 0.158 RESID 72 (P): C 176.342 176.342 175.842 0.500 RESID 72 (P): CA 63.119 63.119 63.839 -0.720 RESID 72 (P): CB 32.156 32.156 31.776 0.380 RESID 73 (V): N 121.078 121.078 123.200 -2.122 RESID 73 (V): HA 4.284 4.284 4.272 0.012 RESID 73 (V): C 177.864 177.864 177.073 0.791 RESID 73 (V): CA 63.277 63.277 60.391 2.886 RESID 73 (V): CB 32.724 32.724 34.178 -1.454 RESID 73 (V): H 8.328 8.328 8.200 0.128 RESID 74 (G): N 114.118 114.118 111.748 2.370 RESID 74 (G): C 173.963 173.963 173.499 0.464 RESID 74 (G): CA 44.785 44.785 44.941 -0.157 RESID 74 (G): H 8.781 8.781 8.681 0.100 RESID 75 (G): N 107.324 107.324 107.292 0.032 RESID 75 (G): C 173.460 173.460 171.505 1.955 RESID 75 (G): CA 43.748 43.748 45.404 -1.656 RESID 75 (G): H 7.278 7.278 8.072 -0.794 RESID 76 (N): N 119.682 119.682 121.120 -1.438 RESID 76 (N): HA 5.422 5.422 5.272 0.150 RESID 76 (N): C 175.760 175.760 173.901 1.859 RESID 76 (N): CA 52.277 52.277 52.507 -0.230 RESID 76 (N): CB 39.213 39.213 41.791 -2.578 RESID 76 (N): H 8.797 8.797 8.448 0.349 RESID 77 (L): N 129.545 129.545 126.783 2.762 RESID 77 (L): HA 4.871 4.871 5.009 -0.138 RESID 77 (L): C 174.374 174.374 174.341 0.033 RESID 77 (L): CA 52.214 52.214 51.333 0.881 RESID 77 (L): CB 43.071 43.071 43.829 -0.758 RESID 77 (L): H 10.083 10.083 9.072 1.011 RESID 78 (P): HA 4.329 4.329 4.568 -0.239 RESID 78 (P): C 177.553 177.553 175.982 1.571 RESID 78 (P): CA 62.581 62.581 61.929 0.652 RESID 78 (P): CB 32.721 32.721 32.889 -0.168 RESID 79 (A): N 125.294 125.294 122.858 2.436 RESID 79 (A): HA 4.260 4.260 4.082 0.178 RESID 79 (A): C 179.984 179.984 177.895 2.089 RESID 79 (A): CA 53.178 53.178 52.705 0.474 RESID 79 (A): CB 18.246 18.246 19.126 -0.880 RESID 79 (A): H 8.585 8.585 8.146 0.439 RESID 80 (G): N 110.970 110.970 110.882 0.088 RESID 80 (G): C 173.499 173.499 173.926 -0.427 RESID 80 (G): CA 45.954 45.954 44.758 1.196 RESID 80 (G): H 8.004 8.004 9.217 -1.213 RESID 81 (A): N 122.249 122.249 125.141 -2.892 RESID 81 (A): HA 4.251 4.251 4.397 -0.146 RESID 81 (A): C 175.709 175.709 176.017 -0.308 RESID 81 (A): CA 52.765 52.765 52.542 0.223 RESID 81 (A): CB 20.853 20.853 19.417 1.436 RESID 81 (A): H 7.363 7.363 7.334 0.029 RESID 82 (T): N 114.980 114.980 120.120 -5.140 RESID 82 (T): HA 5.171 5.171 4.621 0.550 RESID 82 (T): C 174.618 174.618 173.739 0.879 RESID 82 (T): CA 62.118 62.118 62.456 -0.338 RESID 82 (T): CB 70.555 70.555 68.965 1.590 RESID 82 (T): H 8.181 8.181 8.324 -0.143 RESID 83 (I): N 127.480 127.480 130.038 -2.558 RESID 83 (I): HA 4.404 4.404 4.313 0.091 RESID 83 (I): C 173.926 173.926 174.145 -0.219 RESID 83 (I): CA 58.339 58.339 59.095 -0.756 RESID 83 (I): CB 42.228 42.228 40.193 2.035 RESID 83 (I): H 9.627 9.627 9.192 0.435 RESID 84 (V): N 128.246 128.246 128.928 -0.682 RESID 84 (V): HA 4.673 4.673 4.624 0.049 RESID 84 (V): C 175.501 175.501 174.847 0.654 RESID 84 (V): CA 62.135 62.135 59.914 2.221 RESID 84 (V): CB 31.656 31.656 33.145 -1.489 RESID 84 (V): H 8.059 8.059 8.401 -0.342 RESID 85 (Y): N 126.862 126.862 126.878 -0.016 RESID 85 (Y): HA 5.425 5.425 4.857 0.568 RESID 85 (Y): C 174.273 174.273 174.897 -0.624 RESID 85 (Y): CA 55.811 55.811 55.817 -0.006 RESID 85 (Y): CB 42.276 42.276 40.496 1.780 RESID 85 (Y): H 8.840 8.840 8.683 0.157 RESID 86 (D): N 115.086 115.086 119.218 -4.132 RESID 86 (D): HA 5.468 5.468 4.793 0.675 RESID 86 (D): C 177.943 177.943 176.177 1.766 RESID 86 (D): CA 54.203 54.203 54.461 -0.258 RESID 86 (D): CB 43.575 43.575 42.668 0.907 RESID 86 (D): H 8.843 8.843 8.854 -0.011 RESID 87 (E): N 124.208 124.208 120.715 3.493 RESID 87 (E): HA 5.115 5.115 5.087 0.028 RESID 87 (E): C 173.613 173.613 174.230 -0.617 RESID 87 (E): CA 55.772 55.772 55.810 -0.038 RESID 87 (E): CB 35.507 35.507 33.388 2.119 RESID 87 (E): H 8.121 8.121 7.998 0.123 RESID 88 (V): N 121.754 121.754 127.259 -5.505 RESID 88 (V): HA 5.714 5.714 4.601 1.113 RESID 88 (V): C 175.480 175.480 175.094 0.386 RESID 88 (V): CA 59.770 59.770 61.822 -2.052 RESID 88 (V): CB 35.644 35.644 33.628 2.016 RESID 88 (V): H 8.822 8.822 9.201 -0.379 RESID 89 (C): N 118.234 118.234 126.304 -8.070 RESID 89 (C): HA 6.299 6.299 6.005 0.294 RESID 89 (C): C 174.126 174.126 174.193 -0.067 RESID 89 (C): CA 56.085 56.085 56.706 -0.621 RESID 89 (C): CB 33.104 33.104 31.533 1.571 RESID 89 (C): H 9.404 9.404 9.585 -0.181 RESID 90 (I): N 122.085 122.085 124.349 -2.264 RESID 90 (I): HA 5.233 5.233 4.571 0.662 RESID 90 (I): C 176.210 176.210 174.320 1.890 RESID 90 (I): CA 61.559 61.559 60.651 0.908 RESID 90 (I): CB 41.489 41.489 39.627 1.862 RESID 90 (I): H 9.773 9.773 9.515 0.258 RESID 91 (Q): N 125.884 125.884 127.526 -1.642 RESID 91 (Q): HA 4.619 4.619 4.898 -0.279 RESID 91 (Q): C 176.019 176.019 174.341 1.678 RESID 91 (Q): CA 55.222 55.222 53.267 1.955 RESID 91 (Q): CB 31.193 31.193 33.234 -2.041 RESID 91 (Q): H 8.910 8.910 8.403 0.507 RESID 92 (A): N 131.300 131.300 128.331 2.969 RESID 92 (A): HA 4.524 4.524 4.110 0.414 RESID 92 (A): C 178.514 178.514 177.382 1.132 RESID 92 (A): CA 53.466 53.466 53.968 -0.502 RESID 92 (A): CB 18.269 18.269 17.823 0.446 RESID 92 (A): H 9.888 9.888 8.845 1.043 RESID 93 (G): N 107.622 107.622 112.865 -5.243 RESID 93 (G): C 174.796 174.796 173.382 1.414 RESID 93 (G): CA 46.470 46.470 44.865 1.605 RESID 93 (G): H 9.675 9.675 8.085 1.590 RESID 94 (H): N 118.233 118.233 119.765 -1.532 RESID 94 (H): HA 4.826 4.826 5.208 -0.382 RESID 94 (H): C 173.575 173.575 172.748 0.827 RESID 94 (H): CA 56.220 56.220 55.196 1.024 RESID 94 (H): CB 31.733 31.733 34.073 -2.340 RESID 94 (H): H 8.337 8.337 8.304 0.033 RESID 95 (I): N 118.964 118.964 121.409 -2.445 RESID 95 (I): HA 5.211 5.211 4.521 0.690 RESID 95 (I): C 174.555 174.555 173.810 0.745 RESID 95 (I): CA 60.982 60.982 59.915 1.067 RESID 95 (I): CB 38.783 38.783 40.137 -1.354 RESID 95 (I): H 8.116 8.116 7.856 0.260 RESID 96 (W): N 127.092 127.092 129.362 -2.270 RESID 96 (W): HA 5.477 5.477 5.486 -0.009 RESID 96 (W): C 176.216 176.216 176.148 0.068 RESID 96 (W): CA 54.243 54.243 54.994 -0.751 RESID 96 (W): CB 31.768 31.768 31.587 0.181 RESID 96 (W): H 9.869 9.869 9.280 0.589 RESID 97 (I): N 113.283 113.283 119.276 -5.993 RESID 97 (I): HA 5.472 5.472 5.069 0.403 RESID 97 (I): C 175.278 175.278 175.260 0.018 RESID 97 (I): CA 59.184 59.184 59.169 0.015 RESID 97 (I): CB 39.649 39.649 38.910 0.739 RESID 97 (I): H 8.893 8.893 8.849 0.044 RESID 98 (G): N 109.684 109.684 114.343 -4.659 RESID 98 (G): C 172.048 172.048 172.421 -0.373 RESID 98 (G): CA 45.120 45.120 43.662 1.458 RESID 98 (G): H 9.043 9.043 9.218 -0.175 RESID 99 (Y): N 117.809 117.809 120.999 -3.190 RESID 99 (Y): HA 4.908 4.908 5.552 -0.644 RESID 99 (Y): C 172.626 172.626 173.210 -0.584 RESID 99 (Y): CA 56.259 56.259 55.168 1.091 RESID 99 (Y): CB 40.147 40.147 40.943 -0.796 RESID 99 (Y): H 8.434 8.434 8.576 -0.142 RESID 100 (N): N 117.139 117.139 118.736 -1.597 RESID 100 (N): HA 5.286 5.286 5.260 0.026 RESID 100 (N): C 175.315 175.315 173.702 1.613 RESID 100 (N): CA 51.986 51.986 51.690 0.296 RESID 100 (N): CB 39.375 39.375 41.932 -2.557 RESID 100 (N): H 8.844 8.844 8.537 0.307 RESID 101 (A): N 126.218 126.218 123.064 3.154 RESID 101 (A): HA 4.637 4.637 4.826 -0.189 RESID 101 (A): C 179.095 179.095 178.868 0.227 RESID 101 (A): CA 51.212 51.212 50.119 1.093 RESID 101 (A): CB 20.642 20.642 21.273 -0.631 RESID 101 (A): H 8.870 8.870 8.913 -0.043 RESID 102 (Y): N 121.067 121.067 116.999 4.068 RESID 102 (Y): HA 4.339 4.339 4.338 0.001 RESID 102 (Y): C 175.986 175.986 176.487 -0.501 RESID 102 (Y): CA 60.144 60.144 59.496 0.648 RESID 102 (Y): CB 37.653 37.653 37.962 -0.310 RESID 102 (Y): H 8.720 8.720 8.445 0.275 RESID 103 (N): N 115.289 115.289 119.117 -3.828 RESID 103 (N): HA 4.412 4.412 4.588 -0.176 RESID 103 (N): C 175.963 175.963 176.376 -0.413 RESID 103 (N): CA 52.246 52.246 53.728 -1.482 RESID 103 (N): CB 37.245 37.245 38.975 -1.730 RESID 103 (N): H 7.490 7.490 8.010 -0.520 RESID 104 (G): N 107.204 107.204 107.706 -0.502 RESID 104 (G): C 174.620 174.620 172.957 1.663 RESID 104 (G): CA 45.128 45.128 44.970 0.158 RESID 104 (G): H 8.020 8.020 8.149 -0.129 RESID 105 (N): N 118.581 118.581 116.696 1.885 RESID 105 (N): HA 4.576 4.576 4.709 -0.133 RESID 105 (N): C 173.805 173.805 173.989 -0.184 RESID 105 (N): CA 53.030 53.030 51.702 1.328 RESID 105 (N): CB 38.984 38.984 39.019 -0.035 RESID 105 (N): H 7.703 7.703 7.902 -0.199 RESID 106 (R): N 123.191 123.191 122.316 0.875 RESID 106 (R): HA 4.564 4.564 4.488 0.076 RESID 106 (R): C 174.360 174.360 175.010 -0.650 RESID 106 (R): CA 54.662 54.662 55.744 -1.082 RESID 106 (R): CB 30.607 30.607 30.384 0.223 RESID 106 (R): H 8.635 8.635 8.666 -0.031 RESID 107 (V): N 128.482 128.482 125.943 2.539 RESID 107 (V): HA 4.553 4.553 4.635 -0.082 RESID 107 (V): C 172.290 172.290 173.791 -1.501 RESID 107 (V): CA 60.684 60.684 60.153 0.531 RESID 107 (V): CB 34.477 34.477 34.385 0.092 RESID 107 (V): H 8.668 8.668 8.691 -0.023 RESID 108 (Y): N 119.055 119.055 123.518 -4.463 RESID 108 (Y): HA 5.493 5.493 5.662 -0.169 RESID 108 (Y): C 175.215 175.215 174.959 0.256 RESID 108 (Y): CA 56.572 56.572 56.135 0.438 RESID 108 (Y): CB 42.435 42.435 42.034 0.401 RESID 108 (Y): H 8.944 8.944 9.311 -0.367 RESID 109 (C): N 124.377 124.377 121.924 2.453 RESID 109 (C): HA 5.445 5.445 5.184 0.261 RESID 109 (C): C 171.899 171.899 173.704 -1.805 RESID 109 (C): CA 54.165 54.165 55.352 -1.188 RESID 109 (C): CB 29.803 29.803 31.446 -1.643 RESID 109 (C): H 9.675 9.675 8.605 1.070 RESID 110 (P): HA 4.179 4.179 3.156 1.023 RESID 110 (P): C 175.490 175.490 177.094 -1.604 RESID 110 (P): CA 62.598 62.598 64.172 -1.574 RESID 110 (P): CB 29.456 29.456 30.925 -1.469 RESID 111 (V): N 109.293 109.293 111.388 -2.095 RESID 111 (V): HA 4.409 4.409 3.503 0.906 RESID 111 (V): C 173.598 173.598 174.497 -0.899 RESID 111 (V): CA 61.093 61.093 65.113 -4.020 RESID 111 (V): CB 33.521 33.521 29.851 3.670 RESID 111 (V): H 8.382 8.382 7.530 0.852 RESID 112 (R): N 110.825 110.825 115.550 -4.725 RESID 112 (R): HA 3.158 3.158 4.954 -1.796 RESID 112 (R): C 175.480 175.480 175.091 0.389 RESID 112 (R): CA 54.449 54.449 54.136 0.312 RESID 112 (R): CB 32.146 32.146 33.217 -1.071 RESID 112 (R): H 6.735 6.735 8.090 -1.355 RESID 113 (T): N 111.002 111.002 119.367 -8.365 RESID 113 (T): HA 4.238 4.238 4.499 -0.261 RESID 113 (T): C 174.123 174.123 174.224 -0.101 RESID 113 (T): CA 62.468 62.468 64.421 -1.954 RESID 113 (T): CB 70.502 70.502 69.174 1.328 RESID 113 (T): H 8.898 8.898 7.947 0.951 RESID 114 (C): N 119.522 119.522 125.877 -6.355 RESID 114 (C): HA 4.515 4.515 5.282 -0.767 RESID 114 (C): C 172.669 172.669 173.016 -0.347 RESID 114 (C): CA 59.617 59.617 57.883 1.734 RESID 114 (C): CB 29.545 29.545 30.451 -0.905 RESID 114 (C): H 7.936 7.936 8.431 -0.495 RESID 115 (Q): N 129.342 129.342 122.093 7.249 RESID 115 (Q): HA 4.628 4.628 4.594 0.034 RESID 115 (Q): C 175.456 175.456 175.027 0.429 RESID 115 (Q): CA 54.242 54.242 54.314 -0.072 RESID 115 (Q): CB 31.176 31.176 33.266 -2.090 RESID 115 (Q): H 7.963 7.963 8.798 -0.835 RESID 116 (G): N 112.311 112.311 108.862 3.449 RESID 116 (G): C 171.907 171.907 172.356 -0.449 RESID 116 (G): CA 44.217 44.217 45.285 -1.068 RESID 116 (G): H 8.591 8.591 8.231 0.360 RESID 117 (V): N 110.113 110.113 116.202 -6.089 RESID 117 (V): HA 4.138 4.138 4.476 -0.338 RESID 117 (V): C 171.857 171.857 173.712 -1.855 RESID 117 (V): CA 57.957 57.957 57.625 0.332 RESID 117 (V): CB 32.549 32.549 32.927 -0.378 RESID 117 (V): H 7.745 7.745 7.751 -0.006 RESID 118 (P): HA 4.496 4.496 3.974 0.522 RESID 118 (P): CA 61.490 61.490 62.577 -1.087 RESID 118 (P): CB 29.760 29.760 30.942 -1.182 RESID 119 (P): HA 4.376 4.376 4.263 0.113 RESID 119 (P): C 176.006 176.006 176.134 -0.128 RESID 119 (P): CA 64.156 64.156 62.612 1.544 RESID 119 (P): CB 34.035 34.035 31.742 2.292 RESID 120 (N): N 124.472 124.472 121.123 3.349 RESID 120 (N): HA 4.904 4.904 4.546 0.358 RESID 120 (N): C 172.963 172.963 173.897 -0.934 RESID 120 (N): CA 53.115 53.115 52.938 0.177 RESID 120 (N): CB 39.227 39.227 37.678 1.549 RESID 120 (N): H 8.414 8.414 8.178 0.236 RESID 121 (H): N 120.276 120.276 119.931 0.345 RESID 121 (H): HA 4.427 4.427 4.801 -0.374 RESID 121 (H): C 174.788 174.788 174.181 0.607 RESID 121 (H): CA 55.700 55.700 53.788 1.912 RESID 121 (H): CB 30.708 30.708 29.546 1.162 RESID 121 (H): H 8.591 8.591 7.829 0.762 RESID 122 (I): N 120.474 120.474 126.709 -6.235 RESID 122 (I): HA 4.345 4.345 4.379 -0.034 RESID 122 (I): C 174.718 174.718 174.457 0.261 RESID 122 (I): CA 58.130 58.130 58.490 -0.360 RESID 122 (I): CB 39.770 39.770 38.011 1.759 RESID 122 (I): H 8.883 8.883 8.821 0.062 RESID 123 (P): HA 4.496 4.496 5.466 -0.970 RESID 123 (P): C 177.104 177.104 176.222 0.882 RESID 123 (P): CA 62.607 62.607 61.732 0.875 RESID 123 (P): CB 32.529 32.529 32.865 -0.336 RESID 124 (G): N 111.030 111.030 108.210 2.820 RESID 124 (G): C 173.906 173.906 173.527 0.379 RESID 124 (G): CA 43.117 43.117 45.006 -1.889 RESID 124 (G): H 8.553 8.553 8.409 0.144 RESID 125 (V): N 121.916 121.916 123.780 -1.864 RESID 125 (V): HA 3.920 3.920 3.948 -0.028 RESID 125 (V): C 176.148 176.148 174.015 2.133 RESID 125 (V): CA 63.638 63.638 61.390 2.248 RESID 125 (V): CB 32.118 32.118 32.166 -0.048 RESID 125 (V): H 8.493 8.493 7.414 1.079 RESID 126 (A): N 127.872 127.872 130.298 -2.426 RESID 126 (A): HA 4.490 4.490 4.423 0.067 RESID 126 (A): C 179.447 179.447 177.596 1.851 RESID 126 (A): CA 52.669 52.669 51.105 1.564 RESID 126 (A): CB 20.628 20.628 19.757 0.871 RESID 126 (A): H 8.835 8.835 8.526 0.309 RESID 127 (W): N 121.928 121.928 127.362 -5.434 RESID 127 (W): HA 5.113 5.113 4.875 0.238 RESID 127 (W): C 174.684 174.684 175.627 -0.943 RESID 127 (W): CA 55.629 55.629 56.295 -0.666 RESID 127 (W): CB 28.154 28.154 28.478 -0.324 RESID 127 (W): H 8.555 8.555 8.852 -0.297 RESID 128 (G): N 103.981 103.981 106.074 -2.093 RESID 128 (G): C 171.694 171.694 172.539 -0.845 RESID 128 (G): CA 45.689 45.689 45.061 0.628 RESID 128 (G): H 7.280 7.280 7.647 -0.367 RESID 129 (V): N 119.078 119.078 121.738 -2.660 RESID 129 (V): HA 4.343 4.343 4.519 -0.176 RESID 129 (V): C 173.255 173.255 174.569 -1.314 RESID 129 (V): CA 60.661 60.661 61.164 -0.503 RESID 129 (V): CB 35.551 35.551 33.687 1.864 RESID 129 (V): H 8.274 8.274 7.845 0.429 RESID 130 (F): N 122.633 122.633 127.246 -4.613 RESID 130 (F): HA 5.544 5.544 5.241 0.303 RESID 130 (F): C 175.771 175.771 175.558 0.213 RESID 130 (F): CA 57.176 57.176 57.220 -0.044 RESID 130 (F): CB 40.670 40.670 41.834 -1.164 RESID 130 (F): H 8.464 8.464 8.858 -0.394 N HA C CA CB H RESID 3 (A): -1.197 -0.271 1.530 1.226 -2.157 0.027 RESID 4 (K): -0.821 -0.033 0.217 0.444 -0.195 -0.152 RESID 5 (N): -4.605 0.063 0.489 0.203 -0.122 -0.274 RESID 6 (Y): -0.108 0.296 0.209 -0.010 0.705 -0.249 RESID 7 (M): -1.826 -0.251 0.194 1.799 2.420 -0.450 RESID 8 (D): -1.524 -0.190 -0.343 1.561 -0.377 0.304 RESID 9 (K): 5.790 0.232 1.149 0.206 2.227 -0.340 RESID 10 (G): 1.130 ----- 0.442 1.258 ----- 0.345 RESID 11 (T): -7.757 0.282 0.193 -1.748 1.256 0.236 RESID 12 (S): -2.588 -0.038 0.650 0.037 0.748 -0.030 RESID 13 (S): 0.728 -0.094 -0.078 0.398 -0.688 0.619 RESID 14 (S): 0.253 0.095 -1.017 -1.170 0.384 -0.170 RESID 15 (T): 2.120 0.321 0.404 -1.718 1.546 -0.118 RESID 16 (V): 1.265 -0.044 -0.131 -0.954 2.050 0.415 RESID 17 (V): 3.245 -0.208 -0.157 0.118 0.147 0.433 RESID 18 (K): 3.702 0.126 0.694 -0.197 1.618 0.653 RESID 19 (D): -1.626 -0.176 1.132 0.268 -0.336 0.255 RESID 20 (G): -2.972 ----- 0.671 0.615 ----- 0.214 RESID 21 (K): -3.108 0.090 1.038 0.166 1.783 -0.136 RESID 22 (T): -2.709 -0.171 0.422 0.837 -0.214 0.348 RESID 24 (S): ----- 0.257 0.645 -1.981 0.222 ----- RESID 25 (A): 2.032 -0.189 1.332 1.061 -0.762 0.463 RESID 26 (S): -2.646 -0.035 0.268 -1.131 -0.090 -0.562 RESID 27 (T): 4.807 -0.148 0.081 -0.460 -0.467 0.668 RESID 28 (P): ----- -0.041 0.145 -1.196 0.510 ----- RESID 29 (A): 4.863 0.255 1.118 -0.175 1.349 0.523 RESID 30 (T): -3.283 -0.052 0.090 -1.851 1.837 -0.176 RESID 31 (R): 0.598 0.016 -0.038 -2.450 0.464 0.167 RESID 32 (P): ----- 0.005 1.453 0.687 1.619 ----- RESID 33 (V): -6.818 0.224 0.430 0.312 1.124 0.586 RESID 34 (T): -2.449 -0.584 -0.281 1.296 -0.476 0.568 RESID 35 (G): -0.059 ----- -1.514 1.239 ----- 0.648 RESID 36 (S): 1.037 -0.166 0.535 -0.469 1.167 -0.135 RESID 37 (W): 0.236 -0.102 -0.053 0.810 0.008 0.800 RESID 38 (K): 1.630 -0.087 -2.574 0.333 1.753 -0.370 RESID 39 (K): -4.046 0.696 1.425 -1.394 0.711 -0.338 RESID 40 (N): -0.877 0.102 1.290 -1.086 -2.021 -0.367 RESID 41 (Q): -5.249 0.025 -0.188 -0.461 -0.413 0.067 RESID 42 (Y): 1.195 0.189 -0.759 -1.190 0.257 0.223 RESID 43 (G): -0.962 ----- -0.982 -0.221 ----- 0.087 RESID 44 (T): 3.695 -0.515 0.054 -0.423 -1.156 0.522 RESID 45 (W): 3.410 0.190 -0.218 0.124 -0.524 -0.970 RESID 46 (Y): 4.605 0.038 0.071 0.933 1.470 0.723 RESID 47 (K): 0.589 0.027 -1.338 0.379 -0.367 -0.249 RESID 48 (P): ----- -0.141 0.642 -0.449 0.213 ----- RESID 49 (E): 1.285 -0.395 -3.577 2.012 0.846 -0.726 RESID 50 (N): -1.333 -0.205 -0.903 -1.431 0.573 -0.471 RESID 51 (A): -0.717 -0.090 -1.932 1.221 -3.154 -1.097 RESID 52 (T): -2.839 -0.048 -0.118 0.327 0.339 -0.061 RESID 53 (F): -0.052 0.073 0.042 -0.190 0.323 0.239 RESID 54 (V): -0.899 0.355 1.916 -0.686 -0.003 -0.201 RESID 55 (N): 0.673 -0.138 1.189 0.970 -1.185 1.066 RESID 56 (G): 1.578 ----- -1.022 -1.434 ----- -0.204 RESID 57 (N): -3.719 -0.139 -0.694 -0.549 -0.360 -0.580 RESID 58 (Q): 2.330 0.266 -0.243 -0.607 1.203 -0.211 RESID 59 (P): ----- 0.207 0.422 -0.446 0.466 ----- RESID 60 (I): -4.588 0.055 0.047 0.547 1.498 -0.572 RESID 61 (V): 0.354 0.052 0.444 2.070 -0.814 -0.254 RESID 62 (T): -3.661 0.111 0.968 0.498 -0.103 -0.983 RESID 63 (R): -1.876 -0.147 0.397 -0.541 0.416 0.162 RESID 64 (I): -0.553 -0.045 1.492 0.185 -0.597 0.523 RESID 65 (G): -1.577 ----- 0.476 1.035 ----- 0.021 RESID 66 (S): 0.297 0.124 -1.131 1.137 -1.768 0.027 RESID 67 (P): ----- -0.995 -4.193 -1.626 -5.323 ----- RESID 68 (F): -6.997 0.093 1.177 -0.951 1.704 -0.321 RESID 69 (L): -3.368 -0.119 -1.180 -1.204 -0.882 -0.148 RESID 70 (N): -3.718 0.088 0.895 -0.456 0.595 -0.647 RESID 71 (A): -0.496 0.096 -1.438 0.830 -0.409 -0.139 RESID 72 (P): ----- 0.158 0.500 -0.720 0.380 ----- RESID 73 (V): -2.122 0.012 0.791 2.886 -1.454 0.128 RESID 74 (G): 2.370 ----- 0.464 -0.157 ----- 0.100 RESID 75 (G): 0.032 ----- 1.955 -1.656 ----- -0.794 RESID 76 (N): -1.438 0.150 1.859 -0.230 -2.578 0.349 RESID 77 (L): 2.762 -0.138 0.033 0.881 -0.758 1.011 RESID 78 (P): ----- -0.239 1.571 0.652 -0.168 ----- RESID 79 (A): 2.436 0.178 2.089 0.474 -0.880 0.439 RESID 80 (G): 0.088 ----- -0.427 1.196 ----- -1.213 RESID 81 (A): -2.892 -0.146 -0.308 0.223 1.436 0.029 RESID 82 (T): -5.140 0.550 0.879 -0.338 1.590 -0.143 RESID 83 (I): -2.558 0.091 -0.219 -0.756 2.035 0.435 RESID 84 (V): -0.682 0.049 0.654 2.221 -1.489 -0.342 RESID 85 (Y): -0.016 0.568 -0.624 -0.006 1.780 0.157 RESID 86 (D): -4.132 0.675 1.766 -0.258 0.907 -0.011 RESID 87 (E): 3.493 0.028 -0.617 -0.038 2.119 0.123 RESID 88 (V): -5.505 1.113 0.386 -2.052 2.016 -0.379 RESID 89 (C): -8.070 0.294 -0.067 -0.621 1.571 -0.181 RESID 90 (I): -2.264 0.662 1.890 0.908 1.862 0.258 RESID 91 (Q): -1.642 -0.279 1.678 1.955 -2.041 0.507 RESID 92 (A): 2.969 0.414 1.132 -0.502 0.446 1.043 RESID 93 (G): -5.243 ----- 1.414 1.605 ----- 1.590 RESID 94 (H): -1.532 -0.382 0.827 1.024 -2.340 0.033 RESID 95 (I): -2.445 0.690 0.745 1.067 -1.354 0.260 RESID 96 (W): -2.270 -0.009 0.068 -0.751 0.181 0.589 RESID 97 (I): -5.993 0.403 0.018 0.015 0.739 0.044 RESID 98 (G): -4.659 ----- -0.373 1.458 ----- -0.175 RESID 99 (Y): -3.190 -0.644 -0.584 1.091 -0.796 -0.142 RESID 100 (N): -1.597 0.026 1.613 0.296 -2.557 0.307 RESID 101 (A): 3.154 -0.189 0.227 1.093 -0.631 -0.043 RESID 102 (Y): 4.068 0.001 -0.501 0.648 -0.310 0.275 RESID 103 (N): -3.828 -0.176 -0.413 -1.482 -1.730 -0.520 RESID 104 (G): -0.502 ----- 1.663 0.158 ----- -0.129 RESID 105 (N): 1.885 -0.133 -0.184 1.328 -0.035 -0.199 RESID 106 (R): 0.875 0.076 -0.650 -1.082 0.223 -0.031 RESID 107 (V): 2.539 -0.082 -1.501 0.531 0.092 -0.023 RESID 108 (Y): -4.463 -0.169 0.256 0.438 0.401 -0.367 RESID 109 (C): 2.453 0.261 -1.805 -1.188 -1.643 1.070 RESID 110 (P): ----- 1.023 -1.604 -1.574 -1.469 ----- RESID 111 (V): -2.095 0.906 -0.899 -4.020 3.670 0.852 RESID 112 (R): -4.725 -1.796 0.389 0.312 -1.071 -1.355 RESID 113 (T): -8.365 -0.261 -0.101 -1.954 1.328 0.951 RESID 114 (C): -6.355 -0.767 -0.347 1.734 -0.905 -0.495 RESID 115 (Q): 7.249 0.034 0.429 -0.072 -2.090 -0.835 RESID 116 (G): 3.449 ----- -0.449 -1.068 ----- 0.360 RESID 117 (V): -6.089 -0.338 -1.855 0.332 -0.378 -0.006 RESID 118 (P): ----- 0.522 ----- -1.087 -1.182 ----- RESID 119 (P): ----- 0.113 -0.128 1.544 2.292 ----- RESID 120 (N): 3.349 0.358 -0.934 0.177 1.549 0.236 RESID 121 (H): 0.345 -0.374 0.607 1.912 1.162 0.762 RESID 122 (I): -6.235 -0.034 0.261 -0.360 1.759 0.062 RESID 123 (P): ----- -0.970 0.882 0.875 -0.336 ----- RESID 124 (G): 2.820 ----- 0.379 -1.889 ----- 0.144 RESID 125 (V): -1.864 -0.028 2.133 2.248 -0.048 1.079 RESID 126 (A): -2.426 0.067 1.851 1.564 0.871 0.309 RESID 127 (W): -5.434 0.238 -0.943 -0.666 -0.324 -0.297 RESID 128 (G): -2.093 ----- -0.845 0.628 ----- -0.367 RESID 129 (V): -2.660 -0.176 -1.314 -0.503 1.864 0.429 RESID 130 (F): -4.613 0.303 0.213 -0.044 -1.164 -0.394 DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 115 Average Difference: 1.035 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 143 Average Difference: -0.019 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 127 Average Difference: -0.142 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 128 Average Difference: -0.038 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 113 Average Difference: -0.106 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 115 Average Difference: -0.050 +/- 0.515 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.737 0.029 RESID 2 (N): C 174.930 174.930 175.331 -0.401 RESID 2 (N): CA 53.209 53.209 52.953 0.257 RESID 2 (N): CB 39.213 39.213 38.571 0.642 RESID 3 (A): N 124.643 124.643 123.040 1.603 RESID 3 (A): HA 4.264 4.264 4.108 0.156 RESID 3 (A): C 177.790 177.790 177.011 0.779 RESID 3 (A): CA 52.837 52.837 52.469 0.367 RESID 3 (A): CB 19.240 19.240 18.817 0.423 RESID 3 (A): H 8.386 8.386 7.951 0.435 RESID 4 (K): N 120.203 120.203 121.489 -1.286 RESID 4 (K): HA 4.223 4.223 4.394 -0.171 RESID 4 (K): C 176.230 176.230 175.227 1.003 RESID 4 (K): CA 56.534 56.534 55.088 1.446 RESID 4 (K): CB 32.811 32.811 32.913 -0.103 RESID 4 (K): H 8.300 8.300 8.452 -0.152 RESID 5 (N): N 119.229 119.229 120.888 -1.659 RESID 5 (N): HA 4.668 4.668 4.536 0.132 RESID 5 (N): C 175.033 175.033 175.184 -0.151 RESID 5 (N): CA 53.125 53.125 53.308 -0.183 RESID 5 (N): CB 38.777 38.777 38.924 -0.147 RESID 5 (N): H 8.320 8.320 8.627 -0.307 RESID 6 (Y): N 120.593 120.593 118.577 2.016 RESID 6 (Y): HA 4.510 4.510 4.207 0.303 RESID 6 (Y): C 175.554 175.554 175.266 0.288 RESID 6 (Y): CA 58.213 58.213 58.518 -0.305 RESID 6 (Y): CB 38.601 38.601 35.695 2.906 RESID 6 (Y): H 8.087 8.087 8.307 -0.220 RESID 7 (M): N 121.477 121.477 118.452 3.025 RESID 7 (M): HA 4.391 4.391 4.443 -0.052 RESID 7 (M): C 175.609 175.609 175.490 0.119 RESID 7 (M): CA 55.494 55.494 56.061 -0.567 RESID 7 (M): CB 32.970 32.970 32.560 0.410 RESID 7 (M): H 8.121 8.121 7.810 0.311 RESID 8 (D): N 121.704 121.704 124.391 -2.687 RESID 8 (D): HA 4.555 4.555 4.864 -0.309 RESID 8 (D): C 176.344 176.344 175.471 0.873 RESID 8 (D): CA 54.471 54.471 53.119 1.352 RESID 8 (D): CB 41.322 41.322 42.897 -1.575 RESID 8 (D): H 8.189 8.189 8.371 -0.182 RESID 9 (K): N 122.168 122.168 118.014 4.154 RESID 9 (K): HA 4.307 4.307 4.623 -0.316 RESID 9 (K): C 177.267 177.267 176.605 0.662 RESID 9 (K): CA 56.622 56.622 55.025 1.597 RESID 9 (K): CB 32.765 32.765 34.371 -1.606 RESID 9 (K): H 8.335 8.335 8.261 0.074 RESID 10 (G): N 109.505 109.505 108.958 0.547 RESID 10 (G): C 174.568 174.568 175.259 -0.691 RESID 10 (G): CA 45.583 45.583 45.274 0.309 RESID 10 (G): H 8.497 8.497 8.592 -0.095 RESID 11 (T): N 113.312 113.312 118.751 -5.439 RESID 11 (T): HA 4.396 4.396 4.341 0.055 RESID 11 (T): C 174.719 174.719 176.203 -1.484 RESID 11 (T): CA 61.779 61.779 64.172 -2.393 RESID 11 (T): CB 69.963 69.963 69.049 0.914 RESID 11 (T): H 8.081 8.081 8.371 -0.290 RESID 12 (S): N 118.272 118.272 111.720 6.552 RESID 12 (S): HA 4.499 4.499 4.151 0.348 RESID 12 (S): C 174.766 174.766 173.903 0.863 RESID 12 (S): CA 58.432 58.432 60.309 -1.877 RESID 12 (S): CB 63.986 63.986 61.909 2.077 RESID 12 (S): H 8.413 8.413 8.593 -0.180 RESID 13 (S): N 118.106 118.106 118.849 -0.743 RESID 13 (S): HA 4.518 4.518 4.441 0.077 RESID 13 (S): C 174.674 174.674 174.970 -0.296 RESID 13 (S): CA 58.607 58.607 58.552 0.055 RESID 13 (S): CB 63.869 63.869 63.268 0.601 RESID 13 (S): H 8.414 8.414 7.965 0.450 RESID 14 (S): N 117.724 117.724 122.854 -5.130 RESID 14 (S): HA 4.535 4.535 4.452 0.083 RESID 14 (S): C 174.743 174.743 174.813 -0.070 RESID 14 (S): CA 58.630 58.630 59.587 -0.958 RESID 14 (S): CB 63.798 63.798 63.545 0.253 RESID 14 (S): H 8.379 8.379 8.694 -0.315 RESID 15 (T): N 116.549 116.549 119.045 -2.496 RESID 15 (T): HA 4.336 4.336 4.359 -0.023 RESID 15 (T): C 174.310 174.310 174.012 0.298 RESID 15 (T): CA 62.161 62.161 62.600 -0.439 RESID 15 (T): CB 69.603 69.603 69.451 0.152 RESID 15 (T): H 8.195 8.195 7.958 0.237 RESID 16 (V): N 123.406 123.406 123.822 -0.416 RESID 16 (V): HA 4.102 4.102 4.158 -0.056 RESID 16 (V): C 175.934 175.934 175.347 0.587 RESID 16 (V): CA 62.512 62.512 62.471 0.041 RESID 16 (V): CB 32.738 32.738 32.234 0.504 RESID 16 (V): H 8.121 8.121 8.450 -0.329 RESID 17 (V): N 125.445 125.445 126.730 -1.285 RESID 17 (V): HA 4.085 4.085 4.026 0.059 RESID 17 (V): C 176.102 176.102 176.499 -0.397 RESID 17 (V): CA 62.279 62.279 63.591 -1.312 RESID 17 (V): CB 32.677 32.677 32.056 0.621 RESID 17 (V): H 8.293 8.293 8.484 -0.191 RESID 18 (K): N 126.281 126.281 118.960 7.321 RESID 18 (K): HA 4.342 4.342 4.215 0.127 RESID 18 (K): C 176.138 176.138 176.734 -0.596 RESID 18 (K): CA 56.205 56.205 56.731 -0.526 RESID 18 (K): CB 33.146 33.146 32.167 0.979 RESID 18 (K): H 8.478 8.478 8.056 0.422 RESID 19 (D): N 121.904 121.904 119.964 1.940 RESID 19 (D): HA 4.564 4.564 4.537 0.027 RESID 19 (D): C 176.698 176.698 175.918 0.780 RESID 19 (D): CA 54.385 54.385 54.177 0.208 RESID 19 (D): CB 41.223 41.223 40.743 0.480 RESID 19 (D): H 8.379 8.379 7.917 0.462 RESID 20 (G): N 109.177 109.177 112.445 -3.268 RESID 20 (G): C 174.374 174.374 173.507 0.867 RESID 20 (G): CA 45.638 45.638 44.690 0.948 RESID 20 (G): H 8.390 8.390 8.229 0.161 RESID 21 (K): N 120.814 120.814 121.785 -0.971 RESID 21 (K): HA 4.389 4.389 4.360 0.029 RESID 21 (K): C 177.041 177.041 176.193 0.848 RESID 21 (K): CA 56.576 56.576 56.447 0.129 RESID 21 (K): CB 33.090 33.090 31.644 1.446 RESID 21 (K): H 8.229 8.229 7.907 0.322 RESID 22 (T): N 115.105 115.105 116.542 -1.437 RESID 22 (T): HA 4.393 4.393 4.475 -0.082 RESID 22 (T): C 174.607 174.607 174.387 0.220 RESID 22 (T): CA 61.880 61.880 60.249 1.631 RESID 22 (T): CB 69.736 69.736 69.409 0.327 RESID 22 (T): H 8.237 8.237 8.225 0.012 RESID 24 (S): HA 4.486 4.486 4.625 -0.139 RESID 24 (S): C 174.299 174.299 174.071 0.228 RESID 24 (S): CA 58.547 58.547 58.062 0.485 RESID 24 (S): CB 63.787 63.787 64.001 -0.214 RESID 25 (A): N 125.891 125.891 128.852 -2.961 RESID 25 (A): HA 4.376 4.376 4.594 -0.218 RESID 25 (A): C 177.660 177.660 177.209 0.451 RESID 25 (A): CA 52.629 52.629 51.811 0.818 RESID 25 (A): CB 19.291 19.291 18.902 0.389 RESID 25 (A): H 8.328 8.328 8.757 -0.429 RESID 26 (S): N 115.155 115.155 118.907 -3.752 RESID 26 (S): HA 4.486 4.486 4.501 -0.015 RESID 26 (S): C 174.291 174.291 174.338 -0.047 RESID 26 (S): CA 58.237 58.237 58.461 -0.224 RESID 26 (S): CB 63.917 63.917 63.853 0.063 RESID 26 (S): H 8.267 8.267 8.919 -0.652 RESID 27 (T): N 118.324 118.324 118.200 0.124 RESID 27 (T): HA 4.627 4.627 4.225 0.402 RESID 27 (T): C 172.782 172.782 172.495 0.287 RESID 27 (T): CA 59.748 59.748 62.526 -2.777 RESID 27 (T): CB 69.702 69.702 68.803 0.899 RESID 27 (T): H 8.164 8.164 8.214 -0.050 RESID 28 (P): HA 4.403 4.403 4.376 0.027 RESID 28 (P): C 176.630 176.630 175.535 1.095 RESID 28 (P): CA 63.250 63.250 62.888 0.362 RESID 28 (P): CB 32.165 32.165 30.898 1.267 RESID 29 (A): N 124.263 124.263 126.113 -1.850 RESID 29 (A): HA 4.349 4.349 4.365 -0.016 RESID 29 (A): C 177.974 177.974 178.652 -0.678 RESID 29 (A): CA 52.655 52.655 53.870 -1.215 RESID 29 (A): CB 19.277 19.277 19.376 -0.099 RESID 29 (A): H 8.432 8.432 7.992 0.440 RESID 30 (T): N 113.368 113.368 113.279 0.089 RESID 30 (T): HA 4.281 4.281 4.164 0.117 RESID 30 (T): C 174.257 174.257 174.334 -0.077 RESID 30 (T): CA 61.656 61.656 62.497 -0.841 RESID 30 (T): CB 69.801 69.801 69.239 0.562 RESID 30 (T): H 8.106 8.106 8.386 -0.280 RESID 31 (R): N 124.700 124.700 117.365 7.335 RESID 31 (R): HA 4.650 4.650 4.180 0.470 RESID 31 (R): C 174.094 174.094 174.509 -0.415 RESID 31 (R): CA 54.051 54.051 55.796 -1.745 RESID 31 (R): CB 30.374 30.374 29.431 0.943 RESID 31 (R): H 8.318 8.318 8.134 0.184 RESID 32 (P): HA 4.499 4.499 4.354 0.145 RESID 32 (P): C 177.065 177.065 176.172 0.893 RESID 32 (P): CA 63.060 63.060 65.135 -2.075 RESID 32 (P): CB 32.157 32.157 31.982 0.175 RESID 33 (V): N 120.890 120.890 113.520 7.370 RESID 33 (V): HA 4.208 4.208 4.300 -0.092 RESID 33 (V): C 176.668 176.668 174.918 1.750 RESID 33 (V): CA 62.608 62.608 62.593 0.015 RESID 33 (V): CB 32.747 32.747 32.775 -0.028 RESID 33 (V): H 8.447 8.447 7.724 0.723 RESID 34 (T): N 116.709 116.709 115.918 0.791 RESID 34 (T): HA 4.377 4.377 4.487 -0.110 RESID 34 (T): C 174.791 174.791 174.815 -0.024 RESID 34 (T): CA 61.700 61.700 62.148 -0.448 RESID 34 (T): CB 69.697 69.697 68.553 1.144 RESID 34 (T): H 8.221 8.221 7.947 0.274 RESID 35 (G): N 111.182 111.182 112.936 -1.754 RESID 35 (G): C 173.940 173.940 175.049 -1.109 RESID 35 (G): CA 45.656 45.656 45.356 0.300 RESID 35 (G): H 8.376 8.376 8.020 0.356 RESID 36 (S): N 116.779 116.779 115.334 1.445 RESID 36 (S): HA 4.456 4.456 4.389 0.066 RESID 36 (S): C 173.880 173.880 174.470 -0.590 RESID 36 (S): CA 58.255 58.255 60.087 -1.832 RESID 36 (S): CB 64.195 64.195 63.904 0.291 RESID 36 (S): H 8.456 8.456 8.519 -0.063 RESID 37 (W): N 121.744 121.744 121.254 0.490 RESID 37 (W): HA 4.528 4.528 5.162 -0.634 RESID 37 (W): C 176.500 176.500 175.632 0.868 RESID 37 (W): CA 58.090 58.090 57.203 0.887 RESID 37 (W): CB 31.007 31.007 30.133 0.874 RESID 37 (W): H 8.171 8.171 7.821 0.350 RESID 38 (K): N 123.158 123.158 120.986 2.172 RESID 38 (K): HA 4.626 4.626 4.839 -0.213 RESID 38 (K): C 172.839 172.839 174.711 -1.872 RESID 38 (K): CA 55.156 55.156 53.692 1.464 RESID 38 (K): CB 36.656 36.656 36.682 -0.027 RESID 38 (K): H 8.736 8.736 8.626 0.110 RESID 39 (K): N 121.526 121.526 122.970 -1.444 RESID 39 (K): HA 4.740 4.740 3.901 0.839 RESID 39 (K): C 177.510 177.510 176.190 1.320 RESID 39 (K): CA 54.316 54.316 55.229 -0.913 RESID 39 (K): CB 33.357 33.357 32.457 0.900 RESID 39 (K): H 8.123 8.123 8.262 -0.139 RESID 40 (N): N 123.988 123.988 125.447 -1.459 RESID 40 (N): HA 5.056 5.056 4.891 0.165 RESID 40 (N): C 177.524 177.524 176.530 0.994 RESID 40 (N): CA 50.840 50.840 52.577 -1.737 RESID 40 (N): CB 39.156 39.156 41.108 -1.952 RESID 40 (N): H 8.583 8.583 8.763 -0.180 RESID 41 (Q): N 116.529 116.529 122.717 -6.188 RESID 41 (Q): HA 4.060 4.060 3.937 0.123 RESID 41 (Q): C 175.829 175.829 175.928 -0.099 RESID 41 (Q): CA 57.761 57.761 57.970 -0.209 RESID 41 (Q): CB 27.947 27.947 27.576 0.371 RESID 41 (Q): H 8.856 8.856 8.601 0.255 RESID 42 (Y): N 119.255 119.255 118.049 1.206 RESID 42 (Y): HA 4.651 4.651 4.506 0.145 RESID 42 (Y): C 175.782 175.782 176.467 -0.685 RESID 42 (Y): CA 57.120 57.120 57.871 -0.751 RESID 42 (Y): CB 38.118 38.118 38.403 -0.285 RESID 42 (Y): H 7.604 7.604 7.993 -0.389 RESID 43 (G): N 106.354 106.354 108.496 -2.142 RESID 43 (G): C 173.297 173.297 174.195 -0.898 RESID 43 (G): CA 45.163 45.163 45.225 -0.062 RESID 43 (G): H 7.993 7.993 8.035 -0.042 RESID 44 (T): N 120.062 120.062 116.751 3.311 RESID 44 (T): HA 4.176 4.176 4.677 -0.501 RESID 44 (T): C 173.969 173.969 173.606 0.363 RESID 44 (T): CA 62.132 62.132 62.229 -0.097 RESID 44 (T): CB 68.989 68.989 70.440 -1.451 RESID 44 (T): H 7.781 7.781 7.207 0.574 RESID 45 (W): N 129.666 129.666 127.789 1.877 RESID 45 (W): HA 5.676 5.676 5.323 0.353 RESID 45 (W): C 175.999 175.999 176.261 -0.262 RESID 45 (W): CA 56.606 56.606 56.671 -0.065 RESID 45 (W): CB 30.641 30.641 30.735 -0.094 RESID 45 (W): H 8.041 8.041 8.729 -0.688 RESID 46 (Y): N 122.938 122.938 119.669 3.269 RESID 46 (Y): HA 6.338 6.338 6.009 0.329 RESID 46 (Y): C 173.663 173.663 173.506 0.157 RESID 46 (Y): CA 56.307 56.307 55.327 0.980 RESID 46 (Y): CB 44.125 44.125 42.257 1.868 RESID 46 (Y): H 10.329 10.329 9.481 0.848 RESID 47 (K): N 118.986 118.986 117.899 1.087 RESID 47 (K): HA 4.771 4.771 5.057 -0.286 RESID 47 (K): C 172.462 172.462 173.987 -1.525 RESID 47 (K): CA 53.712 53.712 52.311 1.401 RESID 47 (K): CB 34.118 34.118 34.116 0.002 RESID 47 (K): H 8.923 8.923 9.214 -0.291 RESID 48 (P): HA 4.802 4.802 4.944 -0.142 RESID 48 (P): C 176.747 176.747 176.008 0.739 RESID 48 (P): CA 62.665 62.665 63.126 -0.461 RESID 48 (P): CB 32.039 32.039 31.743 0.296 RESID 49 (E): N 125.285 125.285 124.268 1.017 RESID 49 (E): HA 3.988 3.988 4.503 -0.515 RESID 49 (E): C 170.927 170.927 174.141 -3.214 RESID 49 (E): CA 57.870 57.870 55.648 2.222 RESID 49 (E): CB 33.230 33.230 32.367 0.862 RESID 49 (E): H 7.771 7.771 8.406 -0.635 RESID 50 (N): N 122.328 122.328 123.502 -1.174 RESID 50 (N): HA 5.398 5.398 5.446 -0.048 RESID 50 (N): C 173.648 173.648 173.969 -0.321 RESID 50 (N): CA 51.686 51.686 52.120 -0.434 RESID 50 (N): CB 39.646 39.646 39.712 -0.065 RESID 50 (N): H 8.148 8.148 8.489 -0.341 RESID 51 (A): N 126.527 126.527 128.735 -2.208 RESID 51 (A): HA 4.453 4.453 4.544 -0.091 RESID 51 (A): C 172.872 172.872 174.539 -1.667 RESID 51 (A): CA 51.597 51.597 51.034 0.563 RESID 51 (A): CB 19.670 19.670 22.483 -2.813 RESID 51 (A): H 7.085 7.085 7.533 -0.448 RESID 52 (T): N 112.831 112.831 114.430 -1.599 RESID 52 (T): HA 5.167 5.167 5.146 0.021 RESID 52 (T): C 172.852 172.852 173.371 -0.519 RESID 52 (T): CA 62.232 62.232 61.591 0.641 RESID 52 (T): CB 71.068 71.068 70.713 0.354 RESID 52 (T): H 8.036 8.036 8.465 -0.429 RESID 53 (F): N 127.883 127.883 126.407 1.476 RESID 53 (F): HA 5.323 5.323 5.333 -0.010 RESID 53 (F): C 172.928 172.928 172.960 -0.032 RESID 53 (F): CA 55.275 55.275 55.944 -0.669 RESID 53 (F): CB 43.205 43.205 43.025 0.180 RESID 53 (F): H 9.714 9.714 9.504 0.210 RESID 54 (V): N 127.284 127.284 128.170 -0.886 RESID 54 (V): HA 4.320 4.320 4.401 -0.081 RESID 54 (V): C 175.842 175.842 174.054 1.788 RESID 54 (V): CA 60.152 60.152 60.316 -0.165 RESID 54 (V): CB 31.738 31.738 33.096 -1.357 RESID 54 (V): H 8.583 8.583 8.783 -0.200 RESID 55 (N): N 125.723 125.723 125.306 0.417 RESID 55 (N): HA 4.160 4.160 4.077 0.083 RESID 55 (N): C 176.333 176.333 175.063 1.270 RESID 55 (N): CA 53.589 53.589 53.506 0.083 RESID 55 (N): CB 38.645 38.645 39.710 -1.065 RESID 55 (N): H 8.970 8.970 8.075 0.895 RESID 56 (G): N 114.389 114.389 109.261 5.128 RESID 56 (G): C 173.882 173.882 174.432 -0.550 RESID 56 (G): CA 44.676 44.676 44.818 -0.142 RESID 56 (G): H 8.360 8.360 8.220 0.140 RESID 57 (N): N 115.511 115.511 117.417 -1.906 RESID 57 (N): HA 4.511 4.511 4.619 -0.108 RESID 57 (N): C 174.741 174.741 174.631 0.110 RESID 57 (N): CA 54.213 54.213 53.783 0.430 RESID 57 (N): CB 38.629 38.629 38.050 0.579 RESID 57 (N): H 8.149 8.149 8.572 -0.423 RESID 58 (Q): N 118.128 118.128 117.676 0.452 RESID 58 (Q): HA 4.960 4.960 4.793 0.167 RESID 58 (Q): C 172.603 172.603 173.332 -0.729 RESID 58 (Q): CA 52.633 52.633 52.649 -0.016 RESID 58 (Q): CB 30.568 30.568 29.283 1.285 RESID 58 (Q): H 7.702 7.702 7.746 -0.044 RESID 59 (P): HA 4.940 4.940 4.707 0.233 RESID 59 (P): C 176.506 176.506 176.306 0.200 RESID 59 (P): CA 62.256 62.256 63.033 -0.777 RESID 59 (P): CB 32.660 32.660 32.123 0.537 RESID 60 (I): N 120.974 120.974 125.480 -4.506 RESID 60 (I): HA 4.274 4.274 4.278 -0.004 RESID 60 (I): C 175.190 175.190 175.072 0.118 RESID 60 (I): CA 60.687 60.687 60.259 0.428 RESID 60 (I): CB 42.745 42.745 40.828 1.917 RESID 60 (I): H 8.126 8.126 8.846 -0.720 RESID 61 (V): N 128.224 128.224 128.395 -0.171 RESID 61 (V): HA 4.113 4.113 4.133 -0.020 RESID 61 (V): C 175.973 175.973 175.601 0.372 RESID 61 (V): CA 64.276 64.276 62.371 1.905 RESID 61 (V): CB 31.930 31.930 32.742 -0.812 RESID 61 (V): H 8.421 8.421 8.643 -0.222 RESID 62 (T): N 118.454 118.454 122.301 -3.847 RESID 62 (T): HA 5.021 5.021 4.803 0.218 RESID 62 (T): C 174.936 174.936 173.566 1.370 RESID 62 (T): CA 61.286 61.286 60.507 0.779 RESID 62 (T): CB 71.133 71.133 71.808 -0.675 RESID 62 (T): H 7.989 7.989 9.170 -1.181 RESID 63 (R): N 118.225 118.225 118.339 -0.114 RESID 63 (R): HA 5.429 5.429 5.384 0.045 RESID 63 (R): C 175.607 175.607 175.136 0.471 RESID 63 (R): CA 52.647 52.647 53.356 -0.709 RESID 63 (R): CB 33.603 33.603 33.486 0.117 RESID 63 (R): H 9.336 9.336 8.995 0.341 RESID 64 (I): N 119.746 119.746 120.502 -0.756 RESID 64 (I): HA 4.465 4.465 4.521 -0.056 RESID 64 (I): C 179.206 179.206 177.448 1.758 RESID 64 (I): CA 60.189 60.189 60.635 -0.445 RESID 64 (I): CB 38.248 38.248 39.242 -0.994 RESID 64 (I): H 8.741 8.741 8.715 0.026 RESID 65 (G): N 116.059 116.059 116.651 -0.592 RESID 65 (G): C 174.185 174.185 173.826 0.359 RESID 65 (G): CA 47.671 47.671 46.342 1.329 RESID 65 (G): H 9.316 9.316 9.364 -0.048 RESID 66 (S): N 114.840 114.840 114.772 0.068 RESID 66 (S): HA 4.160 4.160 4.334 -0.174 RESID 66 (S): C 170.281 170.281 171.341 -1.060 RESID 66 (S): CA 56.207 56.207 55.843 0.364 RESID 66 (S): CB 63.737 63.737 65.114 -1.377 RESID 66 (S): H 7.412 7.412 7.236 0.176 RESID 67 (P): HA 2.639 2.639 3.756 -1.117 RESID 67 (P): C 170.030 170.030 174.162 -4.132 RESID 67 (P): CA 59.670 59.670 61.748 -2.078 RESID 67 (P): CB 25.910 25.910 31.128 -5.218 RESID 68 (F): N 111.778 111.778 118.737 -6.959 RESID 68 (F): HA 4.493 4.493 4.342 0.151 RESID 68 (F): C 177.055 177.055 174.846 2.209 RESID 68 (F): CA 55.628 55.628 56.775 -1.147 RESID 68 (F): CB 43.358 43.358 40.777 2.581 RESID 68 (F): H 6.610 6.610 7.007 -0.397 RESID 69 (L): N 119.491 119.491 121.691 -2.200 RESID 69 (L): HA 4.313 4.313 4.605 -0.292 RESID 69 (L): C 176.326 176.326 177.727 -1.401 RESID 69 (L): CA 56.231 56.231 57.227 -0.996 RESID 69 (L): CB 40.870 40.870 42.380 -1.510 RESID 69 (L): H 8.388 8.388 8.462 -0.074 RESID 70 (N): N 112.229 112.229 116.717 -4.488 RESID 70 (N): HA 4.842 4.842 4.711 0.131 RESID 70 (N): C 175.620 175.620 174.250 1.370 RESID 70 (N): CA 51.668 51.668 52.144 -0.476 RESID 70 (N): CB 37.653 37.653 38.422 -0.769 RESID 70 (N): H 7.675 7.675 8.328 -0.653 RESID 71 (A): N 123.955 123.955 123.203 0.752 RESID 71 (A): HA 4.559 4.559 4.497 0.062 RESID 71 (A): C 174.274 174.274 175.650 -1.376 RESID 71 (A): CA 51.470 51.470 50.657 0.813 RESID 71 (A): CB 17.843 17.843 18.267 -0.424 RESID 71 (A): H 7.152 7.152 7.273 -0.121 RESID 72 (P): HA 4.413 4.413 4.261 0.152 RESID 72 (P): C 176.342 176.342 175.861 0.481 RESID 72 (P): CA 63.119 63.119 63.645 -0.526 RESID 72 (P): CB 32.156 32.156 31.874 0.282 RESID 73 (V): N 121.078 121.078 123.395 -2.317 RESID 73 (V): HA 4.284 4.284 4.275 0.009 RESID 73 (V): C 177.864 177.864 177.403 0.461 RESID 73 (V): CA 63.277 63.277 60.760 2.517 RESID 73 (V): CB 32.724 32.724 34.182 -1.458 RESID 73 (V): H 8.328 8.328 8.090 0.238 RESID 74 (G): N 114.118 114.118 110.976 3.142 RESID 74 (G): C 173.963 173.963 173.675 0.288 RESID 74 (G): CA 44.785 44.785 44.882 -0.097 RESID 74 (G): H 8.781 8.781 8.801 -0.020 RESID 75 (G): N 107.324 107.324 109.945 -2.621 RESID 75 (G): C 173.460 173.460 172.041 1.419 RESID 75 (G): CA 43.748 43.748 44.370 -0.622 RESID 75 (G): H 7.278 7.278 7.913 -0.635 RESID 76 (N): N 119.682 119.682 123.873 -4.191 RESID 76 (N): HA 5.422 5.422 5.095 0.327 RESID 76 (N): C 175.760 175.760 173.975 1.785 RESID 76 (N): CA 52.277 52.277 52.719 -0.442 RESID 76 (N): CB 39.213 39.213 41.467 -2.254 RESID 76 (N): H 8.797 8.797 8.684 0.113 RESID 77 (L): N 129.545 129.545 127.325 2.220 RESID 77 (L): HA 4.871 4.871 4.929 -0.058 RESID 77 (L): C 174.374 174.374 174.472 -0.098 RESID 77 (L): CA 52.214 52.214 51.114 1.100 RESID 77 (L): CB 43.071 43.071 44.281 -1.210 RESID 77 (L): H 10.083 10.083 8.998 1.085 RESID 78 (P): HA 4.329 4.329 4.492 -0.163 RESID 78 (P): C 177.553 177.553 176.059 1.494 RESID 78 (P): CA 62.581 62.581 62.240 0.341 RESID 78 (P): CB 32.721 32.721 32.663 0.058 RESID 79 (A): N 125.294 125.294 121.044 4.250 RESID 79 (A): HA 4.260 4.260 4.047 0.213 RESID 79 (A): C 179.984 179.984 178.258 1.726 RESID 79 (A): CA 53.178 53.178 52.589 0.589 RESID 79 (A): CB 18.246 18.246 19.413 -1.167 RESID 79 (A): H 8.585 8.585 8.061 0.524 RESID 80 (G): N 110.970 110.970 109.365 1.605 RESID 80 (G): C 173.499 173.499 174.242 -0.743 RESID 80 (G): CA 45.954 45.954 45.627 0.327 RESID 80 (G): H 8.004 8.004 8.318 -0.314 RESID 81 (A): N 122.249 122.249 122.797 -0.548 RESID 81 (A): HA 4.251 4.251 4.266 -0.015 RESID 81 (A): C 175.709 175.709 176.459 -0.750 RESID 81 (A): CA 52.765 52.765 52.392 0.373 RESID 81 (A): CB 20.853 20.853 19.620 1.233 RESID 81 (A): H 7.363 7.363 7.227 0.136 RESID 82 (T): N 114.980 114.980 120.878 -5.898 RESID 82 (T): HA 5.171 5.171 4.911 0.260 RESID 82 (T): C 174.618 174.618 173.745 0.873 RESID 82 (T): CA 62.118 62.118 62.501 -0.383 RESID 82 (T): CB 70.555 70.555 68.796 1.759 RESID 82 (T): H 8.181 8.181 8.320 -0.139 RESID 83 (I): N 127.480 127.480 129.565 -2.085 RESID 83 (I): HA 4.404 4.404 4.355 0.049 RESID 83 (I): C 173.926 173.926 174.216 -0.290 RESID 83 (I): CA 58.339 58.339 58.761 -0.422 RESID 83 (I): CB 42.228 42.228 41.321 0.907 RESID 83 (I): H 9.627 9.627 9.282 0.345 RESID 84 (V): N 128.246 128.246 127.086 1.160 RESID 84 (V): HA 4.673 4.673 4.541 0.132 RESID 84 (V): C 175.501 175.501 174.899 0.602 RESID 84 (V): CA 62.135 62.135 60.081 2.054 RESID 84 (V): CB 31.656 31.656 33.489 -1.833 RESID 84 (V): H 8.059 8.059 8.370 -0.311 RESID 85 (Y): N 126.862 126.862 125.979 0.883 RESID 85 (Y): HA 5.425 5.425 4.973 0.452 RESID 85 (Y): C 174.273 174.273 174.621 -0.348 RESID 85 (Y): CA 55.811 55.811 55.715 0.096 RESID 85 (Y): CB 42.276 42.276 40.877 1.399 RESID 85 (Y): H 8.840 8.840 8.296 0.544 RESID 86 (D): N 115.086 115.086 118.793 -3.707 RESID 86 (D): HA 5.468 5.468 4.751 0.717 RESID 86 (D): C 177.943 177.943 175.906 2.037 RESID 86 (D): CA 54.203 54.203 54.479 -0.276 RESID 86 (D): CB 43.575 43.575 42.805 0.770 RESID 86 (D): H 8.843 8.843 8.550 0.293 RESID 87 (E): N 124.208 124.208 119.937 4.271 RESID 87 (E): HA 5.115 5.115 5.223 -0.108 RESID 87 (E): C 173.613 173.613 174.278 -0.665 RESID 87 (E): CA 55.772 55.772 55.544 0.228 RESID 87 (E): CB 35.507 35.507 33.489 2.018 RESID 87 (E): H 8.121 8.121 7.847 0.274 RESID 88 (V): N 121.754 121.754 125.293 -3.539 RESID 88 (V): HA 5.714 5.714 4.811 0.903 RESID 88 (V): C 175.480 175.480 174.617 0.863 RESID 88 (V): CA 59.770 59.770 60.624 -0.854 RESID 88 (V): CB 35.644 35.644 34.454 1.190 RESID 88 (V): H 8.822 8.822 8.959 -0.137 RESID 89 (C): N 118.234 118.234 124.843 -6.609 RESID 89 (C): HA 6.299 6.299 6.049 0.250 RESID 89 (C): C 174.126 174.126 173.514 0.612 RESID 89 (C): CA 56.085 56.085 55.588 0.497 RESID 89 (C): CB 33.104 33.104 31.603 1.501 RESID 89 (C): H 9.404 9.404 9.681 -0.277 RESID 90 (I): N 122.085 122.085 122.858 -0.773 RESID 90 (I): HA 5.233 5.233 4.591 0.642 RESID 90 (I): C 176.210 176.210 174.618 1.592 RESID 90 (I): CA 61.559 61.559 60.890 0.669 RESID 90 (I): CB 41.489 41.489 39.228 2.261 RESID 90 (I): H 9.773 9.773 9.388 0.385 RESID 91 (Q): N 125.884 125.884 128.610 -2.726 RESID 91 (Q): HA 4.619 4.619 4.797 -0.178 RESID 91 (Q): C 176.019 176.019 174.721 1.298 RESID 91 (Q): CA 55.222 55.222 53.246 1.976 RESID 91 (Q): CB 31.193 31.193 31.414 -0.221 RESID 91 (Q): H 8.910 8.910 8.356 0.554 RESID 92 (A): N 131.300 131.300 130.748 0.552 RESID 92 (A): HA 4.524 4.524 4.147 0.377 RESID 92 (A): C 178.514 178.514 177.799 0.715 RESID 92 (A): CA 53.466 53.466 53.834 -0.368 RESID 92 (A): CB 18.269 18.269 18.625 -0.356 RESID 92 (A): H 9.888 9.888 9.000 0.888 RESID 93 (G): N 107.622 107.622 112.938 -5.316 RESID 93 (G): C 174.796 174.796 173.681 1.115 RESID 93 (G): CA 46.470 46.470 44.925 1.544 RESID 93 (G): H 9.675 9.675 8.658 1.017 RESID 94 (H): N 118.233 118.233 118.987 -0.754 RESID 94 (H): HA 4.826 4.826 5.094 -0.268 RESID 94 (H): C 173.575 173.575 172.820 0.755 RESID 94 (H): CA 56.220 56.220 55.955 0.265 RESID 94 (H): CB 31.733 31.733 34.192 -2.459 RESID 94 (H): H 8.337 8.337 8.455 -0.118 RESID 95 (I): N 118.964 118.964 120.422 -1.458 RESID 95 (I): HA 5.211 5.211 4.623 0.588 RESID 95 (I): C 174.555 174.555 173.577 0.978 RESID 95 (I): CA 60.982 60.982 59.883 1.099 RESID 95 (I): CB 38.783 38.783 41.033 -2.250 RESID 95 (I): H 8.116 8.116 8.343 -0.227 RESID 96 (W): N 127.092 127.092 128.283 -1.191 RESID 96 (W): HA 5.477 5.477 5.742 -0.265 RESID 96 (W): C 176.216 176.216 176.614 -0.398 RESID 96 (W): CA 54.243 54.243 55.081 -0.838 RESID 96 (W): CB 31.768 31.768 32.418 -0.650 RESID 96 (W): H 9.869 9.869 9.379 0.490 RESID 97 (I): N 113.283 113.283 119.945 -6.662 RESID 97 (I): HA 5.472 5.472 5.071 0.401 RESID 97 (I): C 175.278 175.278 175.072 0.206 RESID 97 (I): CA 59.184 59.184 59.274 -0.090 RESID 97 (I): CB 39.649 39.649 39.617 0.032 RESID 97 (I): H 8.893 8.893 8.950 -0.057 RESID 98 (G): N 109.684 109.684 113.130 -3.446 RESID 98 (G): C 172.048 172.048 172.371 -0.323 RESID 98 (G): CA 45.120 45.120 43.820 1.300 RESID 98 (G): H 9.043 9.043 9.005 0.038 RESID 99 (Y): N 117.809 117.809 122.100 -4.291 RESID 99 (Y): HA 4.908 4.908 5.128 -0.220 RESID 99 (Y): C 172.626 172.626 173.339 -0.713 RESID 99 (Y): CA 56.259 56.259 54.911 1.348 RESID 99 (Y): CB 40.147 40.147 40.843 -0.696 RESID 99 (Y): H 8.434 8.434 8.507 -0.073 RESID 100 (N): N 117.139 117.139 121.071 -3.932 RESID 100 (N): HA 5.286 5.286 4.972 0.314 RESID 100 (N): C 175.315 175.315 175.256 0.059 RESID 100 (N): CA 51.986 51.986 52.774 -0.788 RESID 100 (N): CB 39.375 39.375 38.893 0.482 RESID 100 (N): H 8.844 8.844 8.758 0.086 RESID 101 (A): N 126.218 126.218 127.108 -0.890 RESID 101 (A): HA 4.637 4.637 4.659 -0.022 RESID 101 (A): C 179.095 179.095 178.469 0.626 RESID 101 (A): CA 51.212 51.212 50.532 0.680 RESID 101 (A): CB 20.642 20.642 20.045 0.597 RESID 101 (A): H 8.870 8.870 8.817 0.053 RESID 102 (Y): N 121.067 121.067 119.058 2.009 RESID 102 (Y): HA 4.339 4.339 4.257 0.082 RESID 102 (Y): C 175.986 175.986 176.197 -0.211 RESID 102 (Y): CA 60.144 60.144 60.446 -0.302 RESID 102 (Y): CB 37.653 37.653 37.972 -0.319 RESID 102 (Y): H 8.720 8.720 8.414 0.306 RESID 103 (N): N 115.289 115.289 117.739 -2.450 RESID 103 (N): HA 4.412 4.412 4.672 -0.260 RESID 103 (N): C 175.963 175.963 176.122 -0.159 RESID 103 (N): CA 52.246 52.246 53.091 -0.845 RESID 103 (N): CB 37.245 37.245 38.910 -1.665 RESID 103 (N): H 7.490 7.490 7.401 0.089 RESID 104 (G): N 107.204 107.204 106.170 1.034 RESID 104 (G): C 174.620 174.620 173.542 1.078 RESID 104 (G): CA 45.128 45.128 44.793 0.335 RESID 104 (G): H 8.020 8.020 8.041 -0.021 RESID 105 (N): N 118.581 118.581 118.385 0.196 RESID 105 (N): HA 4.576 4.576 4.613 -0.037 RESID 105 (N): C 173.805 173.805 174.336 -0.531 RESID 105 (N): CA 53.030 53.030 52.859 0.171 RESID 105 (N): CB 38.984 38.984 38.989 -0.005 RESID 105 (N): H 7.703 7.703 7.934 -0.231 RESID 106 (R): N 123.191 123.191 122.803 0.388 RESID 106 (R): HA 4.564 4.564 4.422 0.142 RESID 106 (R): C 174.360 174.360 175.120 -0.760 RESID 106 (R): CA 54.662 54.662 56.070 -1.408 RESID 106 (R): CB 30.607 30.607 30.218 0.389 RESID 106 (R): H 8.635 8.635 8.505 0.130 RESID 107 (V): N 128.482 128.482 126.534 1.948 RESID 107 (V): HA 4.553 4.553 4.461 0.092 RESID 107 (V): C 172.290 172.290 174.045 -1.755 RESID 107 (V): CA 60.684 60.684 61.054 -0.370 RESID 107 (V): CB 34.477 34.477 33.282 1.195 RESID 107 (V): H 8.668 8.668 8.473 0.195 RESID 108 (Y): N 119.055 119.055 125.039 -5.984 RESID 108 (Y): HA 5.493 5.493 5.737 -0.244 RESID 108 (Y): C 175.215 175.215 175.397 -0.182 RESID 108 (Y): CA 56.572 56.572 56.097 0.475 RESID 108 (Y): CB 42.435 42.435 41.422 1.013 RESID 108 (Y): H 8.944 8.944 9.311 -0.367 RESID 109 (C): N 124.377 124.377 122.155 2.222 RESID 109 (C): HA 5.445 5.445 4.983 0.462 RESID 109 (C): C 171.899 171.899 173.423 -1.524 RESID 109 (C): CA 54.165 54.165 55.498 -1.333 RESID 109 (C): CB 29.803 29.803 31.148 -1.345 RESID 109 (C): H 9.675 9.675 8.894 0.781 RESID 110 (P): HA 4.179 4.179 2.796 1.383 RESID 110 (P): C 175.490 175.490 177.027 -1.537 RESID 110 (P): CA 62.598 62.598 63.619 -1.021 RESID 110 (P): CB 29.456 29.456 30.736 -1.280 RESID 111 (V): N 109.293 109.293 111.978 -2.685 RESID 111 (V): HA 4.409 4.409 3.557 0.852 RESID 111 (V): C 173.598 173.598 174.673 -1.075 RESID 111 (V): CA 61.093 61.093 65.213 -4.120 RESID 111 (V): CB 33.521 33.521 29.841 3.680 RESID 111 (V): H 8.382 8.382 7.445 0.937 RESID 112 (R): N 110.825 110.825 115.951 -5.126 RESID 112 (R): HA 3.158 3.158 4.717 -1.559 RESID 112 (R): C 175.480 175.480 175.261 0.219 RESID 112 (R): CA 54.449 54.449 54.074 0.376 RESID 112 (R): CB 32.146 32.146 33.519 -1.373 RESID 112 (R): H 6.735 6.735 7.972 -1.237 RESID 113 (T): N 111.002 111.002 118.253 -7.251 RESID 113 (T): HA 4.238 4.238 4.273 -0.035 RESID 113 (T): C 174.123 174.123 173.843 0.280 RESID 113 (T): CA 62.468 62.468 64.527 -2.059 RESID 113 (T): CB 70.502 70.502 68.957 1.544 RESID 113 (T): H 8.898 8.898 7.881 1.017 RESID 114 (C): N 119.522 119.522 125.614 -6.092 RESID 114 (C): HA 4.515 4.515 5.445 -0.930 RESID 114 (C): C 172.669 172.669 172.531 0.138 RESID 114 (C): CA 59.617 59.617 57.315 2.302 RESID 114 (C): CB 29.545 29.545 30.975 -1.430 RESID 114 (C): H 7.936 7.936 8.154 -0.218 RESID 115 (Q): N 129.342 129.342 123.018 6.324 RESID 115 (Q): HA 4.628 4.628 4.803 -0.175 RESID 115 (Q): C 175.456 175.456 175.174 0.282 RESID 115 (Q): CA 54.242 54.242 53.723 0.519 RESID 115 (Q): CB 31.176 31.176 32.779 -1.603 RESID 115 (Q): H 7.963 7.963 8.918 -0.955 RESID 116 (G): N 112.311 112.311 107.616 4.695 RESID 116 (G): C 171.907 171.907 172.144 -0.237 RESID 116 (G): CA 44.217 44.217 45.011 -0.794 RESID 116 (G): H 8.591 8.591 8.198 0.393 RESID 117 (V): N 110.113 110.113 114.917 -4.804 RESID 117 (V): HA 4.138 4.138 4.525 -0.387 RESID 117 (V): C 171.857 171.857 173.272 -1.415 RESID 117 (V): CA 57.957 57.957 58.094 -0.137 RESID 117 (V): CB 32.549 32.549 33.999 -1.450 RESID 117 (V): H 7.745 7.745 7.631 0.114 RESID 118 (P): HA 4.496 4.496 3.811 0.685 RESID 118 (P): CA 61.490 61.490 62.538 -1.048 RESID 118 (P): CB 29.760 29.760 30.680 -0.920 RESID 119 (P): HA 4.376 4.376 3.864 0.512 RESID 119 (P): C 176.006 176.006 175.980 0.026 RESID 119 (P): CA 64.156 64.156 62.573 1.583 RESID 119 (P): CB 34.035 34.035 32.460 1.575 RESID 120 (N): N 124.472 124.472 120.405 4.067 RESID 120 (N): HA 4.904 4.904 4.457 0.447 RESID 120 (N): C 172.963 172.963 173.766 -0.803 RESID 120 (N): CA 53.115 53.115 52.523 0.592 RESID 120 (N): CB 39.227 39.227 38.481 0.746 RESID 120 (N): H 8.414 8.414 7.929 0.485 RESID 121 (H): N 120.276 120.276 121.763 -1.487 RESID 121 (H): HA 4.427 4.427 4.937 -0.510 RESID 121 (H): C 174.788 174.788 174.492 0.296 RESID 121 (H): CA 55.700 55.700 53.602 2.098 RESID 121 (H): CB 30.708 30.708 29.566 1.142 RESID 121 (H): H 8.591 8.591 7.710 0.881 RESID 122 (I): N 120.474 120.474 126.284 -5.810 RESID 122 (I): HA 4.345 4.345 4.542 -0.197 RESID 122 (I): C 174.718 174.718 173.981 0.737 RESID 122 (I): CA 58.130 58.130 58.625 -0.495 RESID 122 (I): CB 39.770 39.770 38.378 1.392 RESID 122 (I): H 8.883 8.883 9.149 -0.266 RESID 123 (P): HA 4.496 4.496 5.096 -0.600 RESID 123 (P): C 177.104 177.104 176.249 0.855 RESID 123 (P): CA 62.607 62.607 61.986 0.621 RESID 123 (P): CB 32.529 32.529 32.604 -0.075 RESID 124 (G): N 111.030 111.030 110.626 0.404 RESID 124 (G): C 173.906 173.906 173.795 0.111 RESID 124 (G): CA 43.117 43.117 44.744 -1.627 RESID 124 (G): H 8.553 8.553 8.682 -0.129 RESID 125 (V): N 121.916 121.916 122.981 -1.065 RESID 125 (V): HA 3.920 3.920 3.859 0.061 RESID 125 (V): C 176.148 176.148 174.652 1.496 RESID 125 (V): CA 63.638 63.638 61.857 1.781 RESID 125 (V): CB 32.118 32.118 31.116 1.002 RESID 125 (V): H 8.493 8.493 8.054 0.439 RESID 126 (A): N 127.872 127.872 130.320 -2.448 RESID 126 (A): HA 4.490 4.490 4.280 0.210 RESID 126 (A): C 179.447 179.447 176.826 2.621 RESID 126 (A): CA 52.669 52.669 51.301 1.368 RESID 126 (A): CB 20.628 20.628 20.066 0.562 RESID 126 (A): H 8.835 8.835 8.379 0.456 RESID 127 (W): N 121.928 121.928 125.109 -3.181 RESID 127 (W): HA 5.113 5.113 4.871 0.242 RESID 127 (W): C 174.684 174.684 175.326 -0.642 RESID 127 (W): CA 55.629 55.629 56.714 -1.085 RESID 127 (W): CB 28.154 28.154 29.710 -1.556 RESID 127 (W): H 8.555 8.555 8.555 -0.000 RESID 128 (G): N 103.981 103.981 104.830 -0.849 RESID 128 (G): C 171.694 171.694 172.456 -0.762 RESID 128 (G): CA 45.689 45.689 44.806 0.883 RESID 128 (G): H 7.280 7.280 7.531 -0.251 RESID 129 (V): N 119.078 119.078 120.176 -1.098 RESID 129 (V): HA 4.343 4.343 4.469 -0.126 RESID 129 (V): C 173.255 173.255 174.907 -1.652 RESID 129 (V): CA 60.661 60.661 60.957 -0.296 RESID 129 (V): CB 35.551 35.551 34.554 0.997 RESID 129 (V): H 8.274 8.274 8.583 -0.309 RESID 130 (F): N 122.633 122.633 125.887 -3.254 RESID 130 (F): HA 5.544 5.544 5.312 0.232 RESID 130 (F): C 175.771 175.771 175.898 -0.127 RESID 130 (F): CA 57.176 57.176 57.668 -0.492 RESID 130 (F): CB 40.670 40.670 40.738 -0.068 RESID 130 (F): H 8.464 8.464 8.849 -0.385 N HA C CA CB H RESID 3 (A): 1.603 0.156 0.779 0.367 0.423 0.435 RESID 4 (K): -1.286 -0.171 1.003 1.446 -0.103 -0.152 RESID 5 (N): -1.659 0.132 -0.151 -0.183 -0.147 -0.307 RESID 6 (Y): 2.016 0.303 0.288 -0.305 2.906 -0.220 RESID 7 (M): 3.025 -0.052 0.119 -0.567 0.410 0.311 RESID 8 (D): -2.687 -0.309 0.873 1.352 -1.575 -0.182 RESID 9 (K): 4.154 -0.316 0.662 1.597 -1.606 0.074 RESID 10 (G): 0.547 ----- -0.691 0.309 ----- -0.095 RESID 11 (T): -5.439 0.055 -1.484 -2.393 0.914 -0.290 RESID 12 (S): 6.552 0.348 0.863 -1.877 2.077 -0.180 RESID 13 (S): -0.743 0.077 -0.296 0.055 0.601 0.450 RESID 14 (S): -5.130 0.083 -0.070 -0.958 0.253 -0.315 RESID 15 (T): -2.496 -0.023 0.298 -0.439 0.152 0.237 RESID 16 (V): -0.416 -0.056 0.587 0.041 0.504 -0.329 RESID 17 (V): -1.285 0.059 -0.397 -1.312 0.621 -0.191 RESID 18 (K): 7.321 0.127 -0.596 -0.526 0.979 0.422 RESID 19 (D): 1.940 0.027 0.780 0.208 0.480 0.462 RESID 20 (G): -3.268 ----- 0.867 0.948 ----- 0.161 RESID 21 (K): -0.971 0.029 0.848 0.129 1.446 0.322 RESID 22 (T): -1.437 -0.082 0.220 1.631 0.327 0.012 RESID 24 (S): ----- -0.139 0.228 0.485 -0.214 ----- RESID 25 (A): -2.961 -0.218 0.451 0.818 0.389 -0.429 RESID 26 (S): -3.752 -0.015 -0.047 -0.224 0.063 -0.652 RESID 27 (T): 0.124 0.402 0.287 -2.777 0.899 -0.050 RESID 28 (P): ----- 0.027 1.095 0.362 1.267 ----- RESID 29 (A): -1.850 -0.016 -0.678 -1.215 -0.099 0.440 RESID 30 (T): 0.089 0.117 -0.077 -0.841 0.562 -0.280 RESID 31 (R): 7.335 0.470 -0.415 -1.745 0.943 0.184 RESID 32 (P): ----- 0.145 0.893 -2.075 0.175 ----- RESID 33 (V): 7.370 -0.092 1.750 0.015 -0.028 0.723 RESID 34 (T): 0.791 -0.110 -0.024 -0.448 1.144 0.274 RESID 35 (G): -1.754 ----- -1.109 0.300 ----- 0.356 RESID 36 (S): 1.445 0.066 -0.590 -1.832 0.291 -0.063 RESID 37 (W): 0.490 -0.634 0.868 0.887 0.874 0.350 RESID 38 (K): 2.172 -0.213 -1.872 1.464 -0.027 0.110 RESID 39 (K): -1.444 0.839 1.320 -0.913 0.900 -0.139 RESID 40 (N): -1.459 0.165 0.994 -1.737 -1.952 -0.180 RESID 41 (Q): -6.188 0.123 -0.099 -0.209 0.371 0.255 RESID 42 (Y): 1.206 0.145 -0.685 -0.751 -0.285 -0.389 RESID 43 (G): -2.142 ----- -0.898 -0.062 ----- -0.042 RESID 44 (T): 3.311 -0.501 0.363 -0.097 -1.451 0.574 RESID 45 (W): 1.877 0.353 -0.262 -0.065 -0.094 -0.688 RESID 46 (Y): 3.269 0.329 0.157 0.980 1.868 0.848 RESID 47 (K): 1.087 -0.286 -1.525 1.401 0.002 -0.291 RESID 48 (P): ----- -0.142 0.739 -0.461 0.296 ----- RESID 49 (E): 1.017 -0.515 -3.214 2.222 0.862 -0.635 RESID 50 (N): -1.174 -0.048 -0.321 -0.434 -0.065 -0.341 RESID 51 (A): -2.208 -0.091 -1.667 0.563 -2.813 -0.448 RESID 52 (T): -1.599 0.021 -0.519 0.641 0.354 -0.429 RESID 53 (F): 1.476 -0.010 -0.032 -0.669 0.180 0.210 RESID 54 (V): -0.886 -0.081 1.788 -0.165 -1.357 -0.200 RESID 55 (N): 0.417 0.083 1.270 0.083 -1.065 0.895 RESID 56 (G): 5.128 ----- -0.550 -0.142 ----- 0.140 RESID 57 (N): -1.906 -0.108 0.110 0.430 0.579 -0.423 RESID 58 (Q): 0.452 0.167 -0.729 -0.016 1.285 -0.044 RESID 59 (P): ----- 0.233 0.200 -0.777 0.537 ----- RESID 60 (I): -4.506 -0.004 0.118 0.428 1.917 -0.720 RESID 61 (V): -0.171 -0.020 0.372 1.905 -0.812 -0.222 RESID 62 (T): -3.847 0.218 1.370 0.779 -0.675 -1.181 RESID 63 (R): -0.114 0.045 0.471 -0.709 0.117 0.341 RESID 64 (I): -0.756 -0.056 1.758 -0.445 -0.994 0.026 RESID 65 (G): -0.592 ----- 0.359 1.329 ----- -0.048 RESID 66 (S): 0.068 -0.174 -1.060 0.364 -1.377 0.176 RESID 67 (P): ----- -1.117 -4.132 -2.078 -5.218 ----- RESID 68 (F): -6.959 0.151 2.209 -1.147 2.581 -0.397 RESID 69 (L): -2.200 -0.292 -1.401 -0.996 -1.510 -0.074 RESID 70 (N): -4.488 0.131 1.370 -0.476 -0.769 -0.653 RESID 71 (A): 0.752 0.062 -1.376 0.813 -0.424 -0.121 RESID 72 (P): ----- 0.152 0.481 -0.526 0.282 ----- RESID 73 (V): -2.317 0.009 0.461 2.517 -1.458 0.238 RESID 74 (G): 3.142 ----- 0.288 -0.097 ----- -0.020 RESID 75 (G): -2.621 ----- 1.419 -0.622 ----- -0.635 RESID 76 (N): -4.191 0.327 1.785 -0.442 -2.254 0.113 RESID 77 (L): 2.220 -0.058 -0.098 1.100 -1.210 1.085 RESID 78 (P): ----- -0.163 1.494 0.341 0.058 ----- RESID 79 (A): 4.250 0.213 1.726 0.589 -1.167 0.524 RESID 80 (G): 1.605 ----- -0.743 0.327 ----- -0.314 RESID 81 (A): -0.548 -0.015 -0.750 0.373 1.233 0.136 RESID 82 (T): -5.898 0.260 0.873 -0.383 1.759 -0.139 RESID 83 (I): -2.085 0.049 -0.290 -0.422 0.907 0.345 RESID 84 (V): 1.160 0.132 0.602 2.054 -1.833 -0.311 RESID 85 (Y): 0.883 0.452 -0.348 0.096 1.399 0.544 RESID 86 (D): -3.707 0.717 2.037 -0.276 0.770 0.293 RESID 87 (E): 4.271 -0.108 -0.665 0.228 2.018 0.274 RESID 88 (V): -3.539 0.903 0.863 -0.854 1.190 -0.137 RESID 89 (C): -6.609 0.250 0.612 0.497 1.501 -0.277 RESID 90 (I): -0.773 0.642 1.592 0.669 2.261 0.385 RESID 91 (Q): -2.726 -0.178 1.298 1.976 -0.221 0.554 RESID 92 (A): 0.552 0.377 0.715 -0.368 -0.356 0.888 RESID 93 (G): -5.316 ----- 1.115 1.544 ----- 1.017 RESID 94 (H): -0.754 -0.268 0.755 0.265 -2.459 -0.118 RESID 95 (I): -1.458 0.588 0.978 1.099 -2.250 -0.227 RESID 96 (W): -1.191 -0.265 -0.398 -0.838 -0.650 0.490 RESID 97 (I): -6.662 0.401 0.206 -0.090 0.032 -0.057 RESID 98 (G): -3.446 ----- -0.323 1.300 ----- 0.038 RESID 99 (Y): -4.291 -0.220 -0.713 1.348 -0.696 -0.073 RESID 100 (N): -3.932 0.314 0.059 -0.788 0.482 0.086 RESID 101 (A): -0.890 -0.022 0.626 0.680 0.597 0.053 RESID 102 (Y): 2.009 0.082 -0.211 -0.302 -0.319 0.306 RESID 103 (N): -2.450 -0.260 -0.159 -0.845 -1.665 0.089 RESID 104 (G): 1.034 ----- 1.078 0.335 ----- -0.021 RESID 105 (N): 0.196 -0.037 -0.531 0.171 -0.005 -0.231 RESID 106 (R): 0.388 0.142 -0.760 -1.408 0.389 0.130 RESID 107 (V): 1.948 0.092 -1.755 -0.370 1.195 0.195 RESID 108 (Y): -5.984 -0.244 -0.182 0.475 1.013 -0.367 RESID 109 (C): 2.222 0.462 -1.524 -1.333 -1.345 0.781 RESID 110 (P): ----- 1.383 -1.537 -1.021 -1.280 ----- RESID 111 (V): -2.685 0.852 -1.075 -4.120 3.680 0.937 RESID 112 (R): -5.126 -1.559 0.219 0.376 -1.373 -1.237 RESID 113 (T): -7.251 -0.035 0.280 -2.059 1.544 1.017 RESID 114 (C): -6.092 -0.930 0.138 2.302 -1.430 -0.218 RESID 115 (Q): 6.324 -0.175 0.282 0.519 -1.603 -0.955 RESID 116 (G): 4.695 ----- -0.237 -0.794 ----- 0.393 RESID 117 (V): -4.804 -0.387 -1.415 -0.137 -1.450 0.114 RESID 118 (P): ----- 0.685 ----- -1.048 -0.920 ----- RESID 119 (P): ----- 0.512 0.026 1.583 1.575 ----- RESID 120 (N): 4.067 0.447 -0.803 0.592 0.746 0.485 RESID 121 (H): -1.487 -0.510 0.296 2.098 1.142 0.881 RESID 122 (I): -5.810 -0.197 0.737 -0.495 1.392 -0.266 RESID 123 (P): ----- -0.600 0.855 0.621 -0.075 ----- RESID 124 (G): 0.404 ----- 0.111 -1.627 ----- -0.129 RESID 125 (V): -1.065 0.061 1.496 1.781 1.002 0.439 RESID 126 (A): -2.448 0.210 2.621 1.368 0.562 0.456 RESID 127 (W): -3.181 0.242 -0.642 -1.085 -1.556 -0.000 RESID 128 (G): -0.849 ----- -0.762 0.883 ----- -0.251 RESID 129 (V): -1.098 -0.126 -1.652 -0.296 0.997 -0.309 RESID 130 (F): -3.254 0.232 -0.127 -0.492 -0.068 -0.385 DATA CS_STAT_INFO N RMS: 3.323 ppm Count: 115 Average Difference: 0.764 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 143 Average Difference: -0.039 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 127 Average Difference: -0.093 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 128 Average Difference: 0.004 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 113 Average Difference: -0.076 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 115 Average Difference: -0.035 +/- 0.446 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.898 -0.132 RESID 2 (N): C 174.930 174.930 175.166 -0.236 RESID 2 (N): CA 53.209 53.209 53.236 -0.027 RESID 2 (N): CB 39.213 39.213 38.771 0.442 RESID 3 (A): N 124.643 124.643 123.394 1.249 RESID 3 (A): HA 4.264 4.264 4.157 0.107 RESID 3 (A): C 177.790 177.790 179.004 -1.214 RESID 3 (A): CA 52.837 52.837 54.578 -1.740 RESID 3 (A): CB 19.240 19.240 18.855 0.386 RESID 3 (A): H 8.386 8.386 8.147 0.239 RESID 4 (K): N 120.203 120.203 117.156 3.047 RESID 4 (K): HA 4.223 4.223 4.374 -0.151 RESID 4 (K): C 176.230 176.230 176.601 -0.371 RESID 4 (K): CA 56.534 56.534 57.118 -0.584 RESID 4 (K): CB 32.811 32.811 32.602 0.209 RESID 4 (K): H 8.300 8.300 8.431 -0.131 RESID 5 (N): N 119.229 119.229 115.994 3.235 RESID 5 (N): HA 4.668 4.668 4.398 0.270 RESID 5 (N): C 175.033 175.033 173.893 1.140 RESID 5 (N): CA 53.125 53.125 53.474 -0.349 RESID 5 (N): CB 38.777 38.777 38.085 0.692 RESID 5 (N): H 8.320 8.320 8.014 0.306 RESID 6 (Y): N 120.593 120.593 125.158 -4.565 RESID 6 (Y): HA 4.510 4.510 4.614 -0.104 RESID 6 (Y): C 175.554 175.554 174.681 0.873 RESID 6 (Y): CA 58.213 58.213 58.075 0.138 RESID 6 (Y): CB 38.601 38.601 39.182 -0.581 RESID 6 (Y): H 8.087 8.087 8.538 -0.451 RESID 7 (M): N 121.477 121.477 122.935 -1.458 RESID 7 (M): HA 4.391 4.391 4.618 -0.227 RESID 7 (M): C 175.609 175.609 174.457 1.152 RESID 7 (M): CA 55.494 55.494 54.501 0.993 RESID 7 (M): CB 32.970 32.970 35.032 -2.062 RESID 7 (M): H 8.121 8.121 7.927 0.194 RESID 8 (D): N 121.704 121.704 121.498 0.206 RESID 8 (D): HA 4.555 4.555 4.750 -0.195 RESID 8 (D): C 176.344 176.344 174.989 1.355 RESID 8 (D): CA 54.471 54.471 53.431 1.040 RESID 8 (D): CB 41.322 41.322 40.949 0.373 RESID 8 (D): H 8.189 8.189 8.386 -0.197 RESID 9 (K): N 122.168 122.168 122.057 0.111 RESID 9 (K): HA 4.307 4.307 4.073 0.234 RESID 9 (K): C 177.267 177.267 177.743 -0.476 RESID 9 (K): CA 56.622 56.622 57.147 -0.525 RESID 9 (K): CB 32.765 32.765 32.022 0.743 RESID 9 (K): H 8.335 8.335 7.717 0.618 RESID 10 (G): N 109.505 109.505 115.084 -5.579 RESID 10 (G): C 174.568 174.568 175.251 -0.683 RESID 10 (G): CA 45.583 45.583 45.685 -0.102 RESID 10 (G): H 8.497 8.497 8.362 0.135 RESID 11 (T): N 113.312 113.312 114.830 -1.518 RESID 11 (T): HA 4.396 4.396 4.560 -0.164 RESID 11 (T): C 174.719 174.719 173.683 1.036 RESID 11 (T): CA 61.779 61.779 61.226 0.553 RESID 11 (T): CB 69.963 69.963 69.575 0.388 RESID 11 (T): H 8.081 8.081 7.889 0.192 RESID 12 (S): N 118.272 118.272 119.474 -1.202 RESID 12 (S): HA 4.499 4.499 4.502 -0.003 RESID 12 (S): C 174.766 174.766 174.136 0.630 RESID 12 (S): CA 58.432 58.432 58.834 -0.403 RESID 12 (S): CB 63.986 63.986 62.129 1.857 RESID 12 (S): H 8.413 8.413 8.078 0.335 RESID 13 (S): N 118.106 118.106 121.382 -3.276 RESID 13 (S): HA 4.518 4.518 4.839 -0.321 RESID 13 (S): C 174.674 174.674 174.683 -0.009 RESID 13 (S): CA 58.607 58.607 58.273 0.334 RESID 13 (S): CB 63.869 63.869 63.959 -0.090 RESID 13 (S): H 8.414 8.414 8.152 0.262 RESID 14 (S): N 117.724 117.724 117.808 -0.084 RESID 14 (S): HA 4.535 4.535 4.419 0.116 RESID 14 (S): C 174.743 174.743 174.885 -0.142 RESID 14 (S): CA 58.630 58.630 59.747 -1.117 RESID 14 (S): CB 63.798 63.798 63.275 0.523 RESID 14 (S): H 8.379 8.379 8.299 0.080 RESID 15 (T): N 116.549 116.549 117.304 -0.755 RESID 15 (T): HA 4.336 4.336 4.494 -0.158 RESID 15 (T): C 174.310 174.310 173.292 1.018 RESID 15 (T): CA 62.161 62.161 61.588 0.573 RESID 15 (T): CB 69.603 69.603 70.213 -0.611 RESID 15 (T): H 8.195 8.195 7.783 0.412 RESID 16 (V): N 123.406 123.406 121.778 1.628 RESID 16 (V): HA 4.102 4.102 4.339 -0.237 RESID 16 (V): C 175.934 175.934 175.157 0.777 RESID 16 (V): CA 62.512 62.512 62.212 0.300 RESID 16 (V): CB 32.738 32.738 32.485 0.253 RESID 16 (V): H 8.121 8.121 8.360 -0.239 RESID 17 (V): N 125.445 125.445 124.947 0.498 RESID 17 (V): HA 4.085 4.085 4.064 0.021 RESID 17 (V): C 176.102 176.102 176.939 -0.837 RESID 17 (V): CA 62.279 62.279 62.418 -0.139 RESID 17 (V): CB 32.677 32.677 32.710 -0.033 RESID 17 (V): H 8.293 8.293 8.504 -0.211 RESID 18 (K): N 126.281 126.281 118.429 7.852 RESID 18 (K): HA 4.342 4.342 3.916 0.426 RESID 18 (K): C 176.138 176.138 176.047 0.091 RESID 18 (K): CA 56.205 56.205 58.381 -2.176 RESID 18 (K): CB 33.146 33.146 31.510 1.636 RESID 18 (K): H 8.478 8.478 8.296 0.182 RESID 19 (D): N 121.904 121.904 119.245 2.659 RESID 19 (D): HA 4.564 4.564 4.698 -0.134 RESID 19 (D): C 176.698 176.698 175.692 1.006 RESID 19 (D): CA 54.385 54.385 54.186 0.199 RESID 19 (D): CB 41.223 41.223 41.975 -0.752 RESID 19 (D): H 8.379 8.379 7.975 0.404 RESID 20 (G): N 109.177 109.177 109.429 -0.252 RESID 20 (G): C 174.374 174.374 174.349 0.025 RESID 20 (G): CA 45.638 45.638 45.494 0.144 RESID 20 (G): H 8.390 8.390 8.554 -0.164 RESID 21 (K): N 120.814 120.814 119.176 1.638 RESID 21 (K): HA 4.389 4.389 4.145 0.244 RESID 21 (K): C 177.041 177.041 176.691 0.350 RESID 21 (K): CA 56.576 56.576 56.245 0.331 RESID 21 (K): CB 33.090 33.090 29.979 3.111 RESID 21 (K): H 8.229 8.229 7.932 0.297 RESID 22 (T): N 115.105 115.105 111.283 3.822 RESID 22 (T): HA 4.393 4.393 4.142 0.251 RESID 22 (T): C 174.607 174.607 175.821 -1.214 RESID 22 (T): CA 61.880 61.880 64.399 -2.519 RESID 22 (T): CB 69.736 69.736 69.125 0.611 RESID 22 (T): H 8.237 8.237 8.258 -0.020 RESID 24 (S): HA 4.486 4.486 4.620 -0.134 RESID 24 (S): C 174.299 174.299 174.453 -0.154 RESID 24 (S): CA 58.547 58.547 57.618 0.929 RESID 24 (S): CB 63.787 63.787 64.535 -0.748 RESID 25 (A): N 125.891 125.891 128.453 -2.562 RESID 25 (A): HA 4.376 4.376 3.995 0.381 RESID 25 (A): C 177.660 177.660 177.227 0.433 RESID 25 (A): CA 52.629 52.629 53.645 -1.016 RESID 25 (A): CB 19.291 19.291 18.000 1.290 RESID 25 (A): H 8.328 8.328 8.797 -0.469 RESID 26 (S): N 115.155 115.155 110.855 4.300 RESID 26 (S): HA 4.486 4.486 4.632 -0.146 RESID 26 (S): C 174.291 174.291 171.919 2.372 RESID 26 (S): CA 58.237 58.237 58.133 0.104 RESID 26 (S): CB 63.917 63.917 64.718 -0.801 RESID 26 (S): H 8.267 8.267 7.891 0.376 RESID 27 (T): N 118.324 118.324 117.031 1.293 RESID 27 (T): HA 4.627 4.627 5.052 -0.425 RESID 27 (T): C 172.782 172.782 172.406 0.376 RESID 27 (T): CA 59.748 59.748 59.612 0.136 RESID 27 (T): CB 69.702 69.702 69.492 0.210 RESID 27 (T): H 8.164 8.164 8.070 0.094 RESID 28 (P): HA 4.403 4.403 4.474 -0.071 RESID 28 (P): C 176.630 176.630 175.570 1.060 RESID 28 (P): CA 63.250 63.250 63.192 0.058 RESID 28 (P): CB 32.165 32.165 30.783 1.382 RESID 29 (A): N 124.263 124.263 126.519 -2.256 RESID 29 (A): HA 4.349 4.349 4.475 -0.126 RESID 29 (A): C 177.974 177.974 177.600 0.374 RESID 29 (A): CA 52.655 52.655 53.578 -0.923 RESID 29 (A): CB 19.277 19.277 20.525 -1.248 RESID 29 (A): H 8.432 8.432 8.112 0.320 RESID 30 (T): N 113.368 113.368 114.615 -1.247 RESID 30 (T): HA 4.281 4.281 4.202 0.079 RESID 30 (T): C 174.257 174.257 176.268 -2.011 RESID 30 (T): CA 61.656 61.656 64.901 -3.245 RESID 30 (T): CB 69.801 69.801 69.134 0.667 RESID 30 (T): H 8.106 8.106 8.254 -0.148 RESID 31 (R): N 124.700 124.700 120.856 3.844 RESID 31 (R): HA 4.650 4.650 4.403 0.247 RESID 31 (R): C 174.094 174.094 175.118 -1.024 RESID 31 (R): CA 54.051 54.051 57.129 -3.078 RESID 31 (R): CB 30.374 30.374 28.245 2.129 RESID 31 (R): H 8.318 8.318 8.462 -0.144 RESID 32 (P): HA 4.499 4.499 4.537 -0.038 RESID 32 (P): C 177.065 177.065 175.136 1.929 RESID 32 (P): CA 63.060 63.060 62.274 0.786 RESID 32 (P): CB 32.157 32.157 30.297 1.860 RESID 33 (V): N 120.890 120.890 122.652 -1.762 RESID 33 (V): HA 4.208 4.208 4.438 -0.230 RESID 33 (V): C 176.668 176.668 175.566 1.102 RESID 33 (V): CA 62.608 62.608 59.447 3.161 RESID 33 (V): CB 32.747 32.747 34.467 -1.720 RESID 33 (V): H 8.447 8.447 7.636 0.811 RESID 34 (T): N 116.709 116.709 123.985 -7.276 RESID 34 (T): HA 4.377 4.377 4.185 0.192 RESID 34 (T): C 174.791 174.791 174.051 0.740 RESID 34 (T): CA 61.700 61.700 63.666 -1.966 RESID 34 (T): CB 69.697 69.697 67.782 1.915 RESID 34 (T): H 8.221 8.221 8.560 -0.339 RESID 35 (G): N 111.182 111.182 114.708 -3.526 RESID 35 (G): C 173.940 173.940 175.298 -1.358 RESID 35 (G): CA 45.656 45.656 45.998 -0.342 RESID 35 (G): H 8.376 8.376 8.283 0.093 RESID 36 (S): N 116.779 116.779 116.638 0.141 RESID 36 (S): HA 4.456 4.456 4.338 0.118 RESID 36 (S): C 173.880 173.880 175.190 -1.310 RESID 36 (S): CA 58.255 58.255 61.323 -3.068 RESID 36 (S): CB 64.195 64.195 63.914 0.281 RESID 36 (S): H 8.456 8.456 7.816 0.640 RESID 37 (W): N 121.744 121.744 120.935 0.809 RESID 37 (W): HA 4.528 4.528 4.879 -0.351 RESID 37 (W): C 176.500 176.500 175.285 1.215 RESID 37 (W): CA 58.090 58.090 57.031 1.059 RESID 37 (W): CB 31.007 31.007 30.402 0.605 RESID 37 (W): H 8.171 8.171 7.980 0.191 RESID 38 (K): N 123.158 123.158 120.331 2.827 RESID 38 (K): HA 4.626 4.626 4.635 -0.009 RESID 38 (K): C 172.839 172.839 174.743 -1.904 RESID 38 (K): CA 55.156 55.156 54.464 0.692 RESID 38 (K): CB 36.656 36.656 34.780 1.876 RESID 38 (K): H 8.736 8.736 8.931 -0.195 RESID 39 (K): N 121.526 121.526 123.033 -1.507 RESID 39 (K): HA 4.740 4.740 4.518 0.222 RESID 39 (K): C 177.510 177.510 175.542 1.968 RESID 39 (K): CA 54.316 54.316 54.132 0.185 RESID 39 (K): CB 33.357 33.357 33.781 -0.424 RESID 39 (K): H 8.123 8.123 8.107 0.016 RESID 40 (N): N 123.988 123.988 124.692 -0.704 RESID 40 (N): HA 5.056 5.056 4.994 0.062 RESID 40 (N): C 177.524 177.524 175.796 1.728 RESID 40 (N): CA 50.840 50.840 52.233 -1.393 RESID 40 (N): CB 39.156 39.156 41.025 -1.869 RESID 40 (N): H 8.583 8.583 9.030 -0.447 RESID 41 (Q): N 116.529 116.529 118.873 -2.344 RESID 41 (Q): HA 4.060 4.060 4.008 0.052 RESID 41 (Q): C 175.829 175.829 176.362 -0.533 RESID 41 (Q): CA 57.761 57.761 57.897 -0.136 RESID 41 (Q): CB 27.947 27.947 28.509 -0.562 RESID 41 (Q): H 8.856 8.856 8.661 0.195 RESID 42 (Y): N 119.255 119.255 116.644 2.611 RESID 42 (Y): HA 4.651 4.651 4.438 0.213 RESID 42 (Y): C 175.782 175.782 176.459 -0.677 RESID 42 (Y): CA 57.120 57.120 57.765 -0.645 RESID 42 (Y): CB 38.118 38.118 37.990 0.128 RESID 42 (Y): H 7.604 7.604 7.251 0.353 RESID 43 (G): N 106.354 106.354 108.077 -1.723 RESID 43 (G): C 173.297 173.297 174.346 -1.049 RESID 43 (G): CA 45.163 45.163 45.300 -0.137 RESID 43 (G): H 7.993 7.993 7.757 0.236 RESID 44 (T): N 120.062 120.062 116.770 3.292 RESID 44 (T): HA 4.176 4.176 4.820 -0.644 RESID 44 (T): C 173.969 173.969 173.689 0.280 RESID 44 (T): CA 62.132 62.132 62.284 -0.152 RESID 44 (T): CB 68.989 68.989 69.702 -0.713 RESID 44 (T): H 7.781 7.781 7.267 0.514 RESID 45 (W): N 129.666 129.666 128.996 0.670 RESID 45 (W): HA 5.676 5.676 5.401 0.275 RESID 45 (W): C 175.999 175.999 176.287 -0.288 RESID 45 (W): CA 56.606 56.606 56.475 0.131 RESID 45 (W): CB 30.641 30.641 30.544 0.097 RESID 45 (W): H 8.041 8.041 8.850 -0.809 RESID 46 (Y): N 122.938 122.938 118.888 4.050 RESID 46 (Y): HA 6.338 6.338 5.964 0.374 RESID 46 (Y): C 173.663 173.663 173.723 -0.060 RESID 46 (Y): CA 56.307 56.307 55.294 1.013 RESID 46 (Y): CB 44.125 44.125 42.129 1.996 RESID 46 (Y): H 10.329 10.329 9.431 0.898 RESID 47 (K): N 118.986 118.986 118.633 0.353 RESID 47 (K): HA 4.771 4.771 4.803 -0.032 RESID 47 (K): C 172.462 172.462 174.108 -1.646 RESID 47 (K): CA 53.712 53.712 52.499 1.213 RESID 47 (K): CB 34.118 34.118 33.763 0.355 RESID 47 (K): H 8.923 8.923 9.096 -0.173 RESID 48 (P): HA 4.802 4.802 4.862 -0.060 RESID 48 (P): C 176.747 176.747 176.133 0.614 RESID 48 (P): CA 62.665 62.665 62.830 -0.165 RESID 48 (P): CB 32.039 32.039 31.661 0.378 RESID 49 (E): N 125.285 125.285 124.923 0.362 RESID 49 (E): HA 3.988 3.988 4.405 -0.417 RESID 49 (E): C 170.927 170.927 174.182 -3.255 RESID 49 (E): CA 57.870 57.870 55.987 1.883 RESID 49 (E): CB 33.230 33.230 32.800 0.430 RESID 49 (E): H 7.771 7.771 8.258 -0.487 RESID 50 (N): N 122.328 122.328 123.129 -0.801 RESID 50 (N): HA 5.398 5.398 5.599 -0.201 RESID 50 (N): C 173.648 173.648 173.566 0.082 RESID 50 (N): CA 51.686 51.686 52.565 -0.879 RESID 50 (N): CB 39.646 39.646 40.224 -0.578 RESID 50 (N): H 8.148 8.148 8.438 -0.290 RESID 51 (A): N 126.527 126.527 128.284 -1.757 RESID 51 (A): HA 4.453 4.453 4.468 -0.015 RESID 51 (A): C 172.872 172.872 174.520 -1.648 RESID 51 (A): CA 51.597 51.597 51.416 0.180 RESID 51 (A): CB 19.670 19.670 22.276 -2.606 RESID 51 (A): H 7.085 7.085 7.745 -0.660 RESID 52 (T): N 112.831 112.831 111.790 1.041 RESID 52 (T): HA 5.167 5.167 5.222 -0.055 RESID 52 (T): C 172.852 172.852 173.446 -0.594 RESID 52 (T): CA 62.232 62.232 60.063 2.169 RESID 52 (T): CB 71.068 71.068 70.803 0.265 RESID 52 (T): H 8.036 8.036 8.752 -0.716 RESID 53 (F): N 127.883 127.883 124.572 3.311 RESID 53 (F): HA 5.323 5.323 5.286 0.037 RESID 53 (F): C 172.928 172.928 173.198 -0.270 RESID 53 (F): CA 55.275 55.275 55.894 -0.619 RESID 53 (F): CB 43.205 43.205 42.860 0.345 RESID 53 (F): H 9.714 9.714 9.473 0.241 RESID 54 (V): N 127.284 127.284 128.162 -0.878 RESID 54 (V): HA 4.320 4.320 4.237 0.083 RESID 54 (V): C 175.842 175.842 174.251 1.591 RESID 54 (V): CA 60.152 60.152 60.306 -0.154 RESID 54 (V): CB 31.738 31.738 31.176 0.562 RESID 54 (V): H 8.583 8.583 8.812 -0.229 RESID 55 (N): N 125.723 125.723 126.095 -0.372 RESID 55 (N): HA 4.160 4.160 4.382 -0.222 RESID 55 (N): C 176.333 176.333 174.816 1.517 RESID 55 (N): CA 53.589 53.589 52.675 0.914 RESID 55 (N): CB 38.645 38.645 39.509 -0.864 RESID 55 (N): H 8.970 8.970 8.679 0.291 RESID 56 (G): N 114.389 114.389 113.336 1.053 RESID 56 (G): C 173.882 173.882 174.018 -0.136 RESID 56 (G): CA 44.676 44.676 45.701 -1.025 RESID 56 (G): H 8.360 8.360 8.168 0.192 RESID 57 (N): N 115.511 115.511 119.828 -4.317 RESID 57 (N): HA 4.511 4.511 4.880 -0.369 RESID 57 (N): C 174.741 174.741 174.467 0.274 RESID 57 (N): CA 54.213 54.213 53.553 0.660 RESID 57 (N): CB 38.629 38.629 40.773 -2.144 RESID 57 (N): H 8.149 8.149 8.312 -0.163 RESID 58 (Q): N 118.128 118.128 117.148 0.980 RESID 58 (Q): HA 4.960 4.960 4.758 0.202 RESID 58 (Q): C 172.603 172.603 173.082 -0.479 RESID 58 (Q): CA 52.633 52.633 53.177 -0.544 RESID 58 (Q): CB 30.568 30.568 30.232 0.336 RESID 58 (Q): H 7.702 7.702 7.787 -0.085 RESID 59 (P): HA 4.940 4.940 4.755 0.185 RESID 59 (P): C 176.506 176.506 176.048 0.458 RESID 59 (P): CA 62.256 62.256 62.807 -0.551 RESID 59 (P): CB 32.660 32.660 32.054 0.606 RESID 60 (I): N 120.974 120.974 125.606 -4.632 RESID 60 (I): HA 4.274 4.274 4.143 0.131 RESID 60 (I): C 175.190 175.190 175.300 -0.110 RESID 60 (I): CA 60.687 60.687 60.079 0.608 RESID 60 (I): CB 42.745 42.745 40.474 2.271 RESID 60 (I): H 8.126 8.126 8.828 -0.702 RESID 61 (V): N 128.224 128.224 129.036 -0.812 RESID 61 (V): HA 4.113 4.113 4.188 -0.075 RESID 61 (V): C 175.973 175.973 176.531 -0.558 RESID 61 (V): CA 64.276 64.276 63.054 1.222 RESID 61 (V): CB 31.930 31.930 30.877 1.053 RESID 61 (V): H 8.421 8.421 8.729 -0.308 RESID 62 (T): N 118.454 118.454 124.695 -6.241 RESID 62 (T): HA 5.021 5.021 4.653 0.368 RESID 62 (T): C 174.936 174.936 173.924 1.012 RESID 62 (T): CA 61.286 61.286 61.644 -0.358 RESID 62 (T): CB 71.133 71.133 70.350 0.783 RESID 62 (T): H 7.989 7.989 9.058 -1.069 RESID 63 (R): N 118.225 118.225 121.145 -2.920 RESID 63 (R): HA 5.429 5.429 5.303 0.126 RESID 63 (R): C 175.607 175.607 175.002 0.605 RESID 63 (R): CA 52.647 52.647 53.369 -0.722 RESID 63 (R): CB 33.603 33.603 32.844 0.759 RESID 63 (R): H 9.336 9.336 9.205 0.131 RESID 64 (I): N 119.746 119.746 122.079 -2.333 RESID 64 (I): HA 4.465 4.465 4.046 0.419 RESID 64 (I): C 179.206 179.206 176.736 2.470 RESID 64 (I): CA 60.189 60.189 61.291 -1.102 RESID 64 (I): CB 38.248 38.248 38.686 -0.438 RESID 64 (I): H 8.741 8.741 8.318 0.423 RESID 65 (G): N 116.059 116.059 115.948 0.111 RESID 65 (G): C 174.185 174.185 173.020 1.165 RESID 65 (G): CA 47.671 47.671 45.898 1.773 RESID 65 (G): H 9.316 9.316 8.918 0.398 RESID 66 (S): N 114.840 114.840 113.553 1.287 RESID 66 (S): HA 4.160 4.160 4.238 -0.078 RESID 66 (S): C 170.281 170.281 171.649 -1.368 RESID 66 (S): CA 56.207 56.207 55.467 0.740 RESID 66 (S): CB 63.737 63.737 65.870 -2.133 RESID 66 (S): H 7.412 7.412 7.620 -0.208 RESID 67 (P): HA 2.639 2.639 3.705 -1.066 RESID 67 (P): C 170.030 170.030 174.353 -4.323 RESID 67 (P): CA 59.670 59.670 61.289 -1.619 RESID 67 (P): CB 25.910 25.910 31.142 -5.232 RESID 68 (F): N 111.778 111.778 119.687 -7.909 RESID 68 (F): HA 4.493 4.493 4.471 0.022 RESID 68 (F): C 177.055 177.055 175.738 1.317 RESID 68 (F): CA 55.628 55.628 56.790 -1.162 RESID 68 (F): CB 43.358 43.358 42.352 1.006 RESID 68 (F): H 6.610 6.610 7.044 -0.434 RESID 69 (L): N 119.491 119.491 121.880 -2.389 RESID 69 (L): HA 4.313 4.313 4.640 -0.327 RESID 69 (L): C 176.326 176.326 176.666 -0.340 RESID 69 (L): CA 56.231 56.231 56.744 -0.513 RESID 69 (L): CB 40.870 40.870 41.825 -0.955 RESID 69 (L): H 8.388 8.388 8.884 -0.496 RESID 70 (N): N 112.229 112.229 113.685 -1.456 RESID 70 (N): HA 4.842 4.842 4.779 0.063 RESID 70 (N): C 175.620 175.620 174.680 0.940 RESID 70 (N): CA 51.668 51.668 51.887 -0.219 RESID 70 (N): CB 37.653 37.653 37.923 -0.271 RESID 70 (N): H 7.675 7.675 8.067 -0.392 RESID 71 (A): N 123.955 123.955 125.354 -1.399 RESID 71 (A): HA 4.559 4.559 4.461 0.098 RESID 71 (A): C 174.274 174.274 175.743 -1.469 RESID 71 (A): CA 51.470 51.470 50.750 0.720 RESID 71 (A): CB 17.843 17.843 18.296 -0.452 RESID 71 (A): H 7.152 7.152 7.309 -0.157 RESID 72 (P): HA 4.413 4.413 4.291 0.122 RESID 72 (P): C 176.342 176.342 175.904 0.438 RESID 72 (P): CA 63.119 63.119 63.740 -0.622 RESID 72 (P): CB 32.156 32.156 31.605 0.550 RESID 73 (V): N 121.078 121.078 118.897 2.181 RESID 73 (V): HA 4.284 4.284 4.536 -0.252 RESID 73 (V): C 177.864 177.864 177.387 0.477 RESID 73 (V): CA 63.277 63.277 59.300 3.977 RESID 73 (V): CB 32.724 32.724 33.674 -0.950 RESID 73 (V): H 8.328 8.328 8.096 0.232 RESID 74 (G): N 114.118 114.118 107.895 6.223 RESID 74 (G): C 173.963 173.963 173.827 0.136 RESID 74 (G): CA 44.785 44.785 44.907 -0.123 RESID 74 (G): H 8.781 8.781 8.699 0.082 RESID 75 (G): N 107.324 107.324 107.466 -0.142 RESID 75 (G): C 173.460 173.460 171.607 1.853 RESID 75 (G): CA 43.748 43.748 45.115 -1.367 RESID 75 (G): H 7.278 7.278 8.027 -0.749 RESID 76 (N): N 119.682 119.682 121.686 -2.004 RESID 76 (N): HA 5.422 5.422 5.293 0.129 RESID 76 (N): C 175.760 175.760 174.161 1.599 RESID 76 (N): CA 52.277 52.277 52.576 -0.299 RESID 76 (N): CB 39.213 39.213 41.318 -2.105 RESID 76 (N): H 8.797 8.797 8.507 0.290 RESID 77 (L): N 129.545 129.545 128.682 0.863 RESID 77 (L): HA 4.871 4.871 4.906 -0.035 RESID 77 (L): C 174.374 174.374 174.683 -0.309 RESID 77 (L): CA 52.214 52.214 51.420 0.794 RESID 77 (L): CB 43.071 43.071 43.064 0.007 RESID 77 (L): H 10.083 10.083 8.964 1.119 RESID 78 (P): HA 4.329 4.329 4.451 -0.122 RESID 78 (P): C 177.553 177.553 175.980 1.573 RESID 78 (P): CA 62.581 62.581 62.325 0.256 RESID 78 (P): CB 32.721 32.721 32.662 0.059 RESID 79 (A): N 125.294 125.294 123.118 2.176 RESID 79 (A): HA 4.260 4.260 4.027 0.233 RESID 79 (A): C 179.984 179.984 178.206 1.778 RESID 79 (A): CA 53.178 53.178 52.565 0.613 RESID 79 (A): CB 18.246 18.246 19.008 -0.762 RESID 79 (A): H 8.585 8.585 8.149 0.436 RESID 80 (G): N 110.970 110.970 111.363 -0.393 RESID 80 (G): C 173.499 173.499 173.985 -0.486 RESID 80 (G): CA 45.954 45.954 44.734 1.220 RESID 80 (G): H 8.004 8.004 8.815 -0.811 RESID 81 (A): N 122.249 122.249 123.421 -1.172 RESID 81 (A): HA 4.251 4.251 4.623 -0.372 RESID 81 (A): C 175.709 175.709 176.027 -0.318 RESID 81 (A): CA 52.765 52.765 51.363 1.402 RESID 81 (A): CB 20.853 20.853 20.590 0.264 RESID 81 (A): H 7.363 7.363 7.363 0.000 RESID 82 (T): N 114.980 114.980 118.935 -3.955 RESID 82 (T): HA 5.171 5.171 5.262 -0.091 RESID 82 (T): C 174.618 174.618 173.611 1.007 RESID 82 (T): CA 62.118 62.118 61.608 0.511 RESID 82 (T): CB 70.555 70.555 69.398 1.157 RESID 82 (T): H 8.181 8.181 8.375 -0.194 RESID 83 (I): N 127.480 127.480 128.612 -1.132 RESID 83 (I): HA 4.404 4.404 4.336 0.068 RESID 83 (I): C 173.926 173.926 174.458 -0.532 RESID 83 (I): CA 58.339 58.339 58.347 -0.008 RESID 83 (I): CB 42.228 42.228 40.177 2.051 RESID 83 (I): H 9.627 9.627 9.192 0.435 RESID 84 (V): N 128.246 128.246 126.935 1.311 RESID 84 (V): HA 4.673 4.673 4.421 0.252 RESID 84 (V): C 175.501 175.501 175.109 0.392 RESID 84 (V): CA 62.135 62.135 60.221 1.914 RESID 84 (V): CB 31.656 31.656 32.568 -0.912 RESID 84 (V): H 8.059 8.059 8.352 -0.293 RESID 85 (Y): N 126.862 126.862 125.370 1.492 RESID 85 (Y): HA 5.425 5.425 4.928 0.497 RESID 85 (Y): C 174.273 174.273 174.256 0.017 RESID 85 (Y): CA 55.811 55.811 55.604 0.207 RESID 85 (Y): CB 42.276 42.276 40.692 1.584 RESID 85 (Y): H 8.840 8.840 8.728 0.112 RESID 86 (D): N 115.086 115.086 117.856 -2.770 RESID 86 (D): HA 5.468 5.468 4.861 0.607 RESID 86 (D): C 177.943 177.943 176.186 1.757 RESID 86 (D): CA 54.203 54.203 53.725 0.478 RESID 86 (D): CB 43.575 43.575 43.089 0.486 RESID 86 (D): H 8.843 8.843 8.854 -0.011 RESID 87 (E): N 124.208 124.208 119.703 4.505 RESID 87 (E): HA 5.115 5.115 5.156 -0.041 RESID 87 (E): C 173.613 173.613 174.400 -0.787 RESID 87 (E): CA 55.772 55.772 55.678 0.094 RESID 87 (E): CB 35.507 35.507 33.729 1.778 RESID 87 (E): H 8.121 8.121 7.969 0.152 RESID 88 (V): N 121.754 121.754 126.649 -4.895 RESID 88 (V): HA 5.714 5.714 4.535 1.179 RESID 88 (V): C 175.480 175.480 174.781 0.699 RESID 88 (V): CA 59.770 59.770 61.181 -1.411 RESID 88 (V): CB 35.644 35.644 33.684 1.960 RESID 88 (V): H 8.822 8.822 9.049 -0.227 RESID 89 (C): N 118.234 118.234 124.909 -6.675 RESID 89 (C): HA 6.299 6.299 6.064 0.235 RESID 89 (C): C 174.126 174.126 173.395 0.731 RESID 89 (C): CA 56.085 56.085 55.787 0.298 RESID 89 (C): CB 33.104 33.104 31.526 1.578 RESID 89 (C): H 9.404 9.404 9.586 -0.182 RESID 90 (I): N 122.085 122.085 122.307 -0.222 RESID 90 (I): HA 5.233 5.233 4.598 0.635 RESID 90 (I): C 176.210 176.210 174.389 1.821 RESID 90 (I): CA 61.559 61.559 60.867 0.691 RESID 90 (I): CB 41.489 41.489 39.996 1.492 RESID 90 (I): H 9.773 9.773 9.431 0.342 RESID 91 (Q): N 125.884 125.884 127.836 -1.952 RESID 91 (Q): HA 4.619 4.619 4.877 -0.258 RESID 91 (Q): C 176.019 176.019 174.666 1.353 RESID 91 (Q): CA 55.222 55.222 53.766 1.456 RESID 91 (Q): CB 31.193 31.193 31.789 -0.596 RESID 91 (Q): H 8.910 8.910 8.451 0.459 RESID 92 (A): N 131.300 131.300 130.754 0.546 RESID 92 (A): HA 4.524 4.524 4.106 0.418 RESID 92 (A): C 178.514 178.514 177.036 1.478 RESID 92 (A): CA 53.466 53.466 53.933 -0.467 RESID 92 (A): CB 18.269 18.269 17.902 0.366 RESID 92 (A): H 9.888 9.888 9.156 0.732 RESID 93 (G): N 107.622 107.622 112.837 -5.215 RESID 93 (G): C 174.796 174.796 172.788 2.008 RESID 93 (G): CA 46.470 46.470 45.029 1.441 RESID 93 (G): H 9.675 9.675 8.143 1.532 RESID 94 (H): N 118.233 118.233 118.516 -0.283 RESID 94 (H): HA 4.826 4.826 4.997 -0.171 RESID 94 (H): C 173.575 173.575 172.592 0.983 RESID 94 (H): CA 56.220 56.220 55.572 0.648 RESID 94 (H): CB 31.733 31.733 34.010 -2.276 RESID 94 (H): H 8.337 8.337 8.303 0.034 RESID 95 (I): N 118.964 118.964 120.628 -1.664 RESID 95 (I): HA 5.211 5.211 4.523 0.688 RESID 95 (I): C 174.555 174.555 173.474 1.081 RESID 95 (I): CA 60.982 60.982 59.838 1.144 RESID 95 (I): CB 38.783 38.783 40.802 -2.019 RESID 95 (I): H 8.116 8.116 7.930 0.186 RESID 96 (W): N 127.092 127.092 128.294 -1.202 RESID 96 (W): HA 5.477 5.477 5.660 -0.183 RESID 96 (W): C 176.216 176.216 176.731 -0.515 RESID 96 (W): CA 54.243 54.243 54.931 -0.688 RESID 96 (W): CB 31.768 31.768 32.234 -0.466 RESID 96 (W): H 9.869 9.869 9.309 0.560 RESID 97 (I): N 113.283 113.283 120.172 -6.889 RESID 97 (I): HA 5.472 5.472 5.153 0.319 RESID 97 (I): C 175.278 175.278 175.132 0.146 RESID 97 (I): CA 59.184 59.184 59.324 -0.140 RESID 97 (I): CB 39.649 39.649 39.464 0.185 RESID 97 (I): H 8.893 8.893 8.964 -0.071 RESID 98 (G): N 109.684 109.684 113.615 -3.931 RESID 98 (G): C 172.048 172.048 172.454 -0.406 RESID 98 (G): CA 45.120 45.120 43.506 1.614 RESID 98 (G): H 9.043 9.043 9.142 -0.099 RESID 99 (Y): N 117.809 117.809 121.242 -3.433 RESID 99 (Y): HA 4.908 4.908 5.627 -0.719 RESID 99 (Y): C 172.626 172.626 173.503 -0.877 RESID 99 (Y): CA 56.259 56.259 54.523 1.736 RESID 99 (Y): CB 40.147 40.147 41.422 -1.275 RESID 99 (Y): H 8.434 8.434 8.014 0.420 RESID 100 (N): N 117.139 117.139 120.493 -3.354 RESID 100 (N): HA 5.286 5.286 5.058 0.228 RESID 100 (N): C 175.315 175.315 174.814 0.501 RESID 100 (N): CA 51.986 51.986 52.133 -0.147 RESID 100 (N): CB 39.375 39.375 39.635 -0.260 RESID 100 (N): H 8.844 8.844 8.233 0.611 RESID 101 (A): N 126.218 126.218 126.798 -0.580 RESID 101 (A): HA 4.637 4.637 4.592 0.045 RESID 101 (A): C 179.095 179.095 178.756 0.339 RESID 101 (A): CA 51.212 51.212 50.416 0.796 RESID 101 (A): CB 20.642 20.642 20.174 0.468 RESID 101 (A): H 8.870 8.870 8.243 0.627 RESID 102 (Y): N 121.067 121.067 117.933 3.134 RESID 102 (Y): HA 4.339 4.339 4.289 0.050 RESID 102 (Y): C 175.986 175.986 176.540 -0.554 RESID 102 (Y): CA 60.144 60.144 59.503 0.641 RESID 102 (Y): CB 37.653 37.653 37.966 -0.313 RESID 102 (Y): H 8.720 8.720 8.491 0.229 RESID 103 (N): N 115.289 115.289 118.299 -3.010 RESID 103 (N): HA 4.412 4.412 4.598 -0.186 RESID 103 (N): C 175.963 175.963 176.297 -0.334 RESID 103 (N): CA 52.246 52.246 52.974 -0.728 RESID 103 (N): CB 37.245 37.245 38.524 -1.279 RESID 103 (N): H 7.490 7.490 7.579 -0.089 RESID 104 (G): N 107.204 107.204 107.684 -0.480 RESID 104 (G): C 174.620 174.620 173.163 1.457 RESID 104 (G): CA 45.128 45.128 45.080 0.048 RESID 104 (G): H 8.020 8.020 7.939 0.081 RESID 105 (N): N 118.581 118.581 118.725 -0.144 RESID 105 (N): HA 4.576 4.576 4.578 -0.002 RESID 105 (N): C 173.805 173.805 174.210 -0.405 RESID 105 (N): CA 53.030 53.030 52.596 0.434 RESID 105 (N): CB 38.984 38.984 38.891 0.093 RESID 105 (N): H 7.703 7.703 7.902 -0.199 RESID 106 (R): N 123.191 123.191 125.261 -2.070 RESID 106 (R): HA 4.564 4.564 4.476 0.088 RESID 106 (R): C 174.360 174.360 175.090 -0.730 RESID 106 (R): CA 54.662 54.662 55.331 -0.669 RESID 106 (R): CB 30.607 30.607 30.011 0.596 RESID 106 (R): H 8.635 8.635 8.549 0.086 RESID 107 (V): N 128.482 128.482 126.239 2.243 RESID 107 (V): HA 4.553 4.553 4.341 0.212 RESID 107 (V): C 172.290 172.290 173.896 -1.606 RESID 107 (V): CA 60.684 60.684 61.174 -0.490 RESID 107 (V): CB 34.477 34.477 33.443 1.034 RESID 107 (V): H 8.668 8.668 7.943 0.725 RESID 108 (Y): N 119.055 119.055 123.887 -4.832 RESID 108 (Y): HA 5.493 5.493 5.475 0.018 RESID 108 (Y): C 175.215 175.215 175.106 0.109 RESID 108 (Y): CA 56.572 56.572 56.148 0.424 RESID 108 (Y): CB 42.435 42.435 42.191 0.244 RESID 108 (Y): H 8.944 8.944 9.088 -0.144 RESID 109 (C): N 124.377 124.377 122.158 2.219 RESID 109 (C): HA 5.445 5.445 5.185 0.260 RESID 109 (C): C 171.899 171.899 173.721 -1.822 RESID 109 (C): CA 54.165 54.165 55.152 -0.987 RESID 109 (C): CB 29.803 29.803 31.422 -1.619 RESID 109 (C): H 9.675 9.675 8.574 1.101 RESID 110 (P): HA 4.179 4.179 3.263 0.916 RESID 110 (P): C 175.490 175.490 177.365 -1.875 RESID 110 (P): CA 62.598 62.598 63.891 -1.293 RESID 110 (P): CB 29.456 29.456 31.105 -1.649 RESID 111 (V): N 109.293 109.293 111.468 -2.175 RESID 111 (V): HA 4.409 4.409 3.457 0.952 RESID 111 (V): C 173.598 173.598 174.160 -0.562 RESID 111 (V): CA 61.093 61.093 64.907 -3.814 RESID 111 (V): CB 33.521 33.521 30.097 3.424 RESID 111 (V): H 8.382 8.382 7.412 0.970 RESID 112 (R): N 110.825 110.825 115.034 -4.209 RESID 112 (R): HA 3.158 3.158 4.193 -1.035 RESID 112 (R): C 175.480 175.480 174.221 1.259 RESID 112 (R): CA 54.449 54.449 53.708 0.741 RESID 112 (R): CB 32.146 32.146 33.215 -1.069 RESID 112 (R): H 6.735 6.735 7.841 -1.106 RESID 113 (T): N 111.002 111.002 115.468 -4.466 RESID 113 (T): HA 4.238 4.238 4.268 -0.030 RESID 113 (T): C 174.123 174.123 173.424 0.699 RESID 113 (T): CA 62.468 62.468 63.432 -0.964 RESID 113 (T): CB 70.502 70.502 69.492 1.010 RESID 113 (T): H 8.898 8.898 7.728 1.170 RESID 114 (C): N 119.522 119.522 126.753 -7.231 RESID 114 (C): HA 4.515 4.515 5.440 -0.925 RESID 114 (C): C 172.669 172.669 172.358 0.311 RESID 114 (C): CA 59.617 59.617 57.173 2.444 RESID 114 (C): CB 29.545 29.545 30.665 -1.120 RESID 114 (C): H 7.936 7.936 8.049 -0.113 RESID 115 (Q): N 129.342 129.342 124.590 4.752 RESID 115 (Q): HA 4.628 4.628 4.646 -0.018 RESID 115 (Q): C 175.456 175.456 174.821 0.635 RESID 115 (Q): CA 54.242 54.242 54.299 -0.057 RESID 115 (Q): CB 31.176 31.176 32.764 -1.587 RESID 115 (Q): H 7.963 7.963 8.823 -0.860 RESID 116 (G): N 112.311 112.311 108.044 4.267 RESID 116 (G): C 171.907 171.907 172.150 -0.243 RESID 116 (G): CA 44.217 44.217 44.901 -0.684 RESID 116 (G): H 8.591 8.591 8.271 0.320 RESID 117 (V): N 110.113 110.113 114.599 -4.486 RESID 117 (V): HA 4.138 4.138 4.594 -0.456 RESID 117 (V): C 171.857 171.857 173.336 -1.479 RESID 117 (V): CA 57.957 57.957 57.788 0.169 RESID 117 (V): CB 32.549 32.549 34.305 -1.756 RESID 117 (V): H 7.745 7.745 7.891 -0.146 RESID 118 (P): HA 4.496 4.496 3.925 0.571 RESID 118 (P): CA 61.490 61.490 61.581 -0.091 RESID 118 (P): CB 29.760 29.760 30.391 -0.631 RESID 119 (P): HA 4.376 4.376 3.802 0.574 RESID 119 (P): C 176.006 176.006 175.915 0.091 RESID 119 (P): CA 64.156 64.156 62.311 1.845 RESID 119 (P): CB 34.035 34.035 32.343 1.692 RESID 120 (N): N 124.472 124.472 120.416 4.056 RESID 120 (N): HA 4.904 4.904 4.490 0.414 RESID 120 (N): C 172.963 172.963 173.723 -0.760 RESID 120 (N): CA 53.115 53.115 52.511 0.604 RESID 120 (N): CB 39.227 39.227 38.486 0.741 RESID 120 (N): H 8.414 8.414 7.845 0.569 RESID 121 (H): N 120.276 120.276 122.561 -2.285 RESID 121 (H): HA 4.427 4.427 4.718 -0.291 RESID 121 (H): C 174.788 174.788 174.243 0.545 RESID 121 (H): CA 55.700 55.700 54.270 1.430 RESID 121 (H): CB 30.708 30.708 30.258 0.450 RESID 121 (H): H 8.591 8.591 7.589 1.002 RESID 122 (I): N 120.474 120.474 125.997 -5.523 RESID 122 (I): HA 4.345 4.345 4.418 -0.073 RESID 122 (I): C 174.718 174.718 173.916 0.802 RESID 122 (I): CA 58.130 58.130 58.724 -0.593 RESID 122 (I): CB 39.770 39.770 38.492 1.278 RESID 122 (I): H 8.883 8.883 9.059 -0.176 RESID 123 (P): HA 4.496 4.496 4.945 -0.449 RESID 123 (P): C 177.104 177.104 176.378 0.726 RESID 123 (P): CA 62.607 62.607 61.968 0.639 RESID 123 (P): CB 32.529 32.529 32.184 0.345 RESID 124 (G): N 111.030 111.030 111.987 -0.957 RESID 124 (G): C 173.906 173.906 173.712 0.194 RESID 124 (G): CA 43.117 43.117 43.961 -0.844 RESID 124 (G): H 8.553 8.553 8.538 0.015 RESID 125 (V): N 121.916 121.916 122.328 -0.412 RESID 125 (V): HA 3.920 3.920 3.829 0.091 RESID 125 (V): C 176.148 176.148 174.851 1.297 RESID 125 (V): CA 63.638 63.638 62.816 0.822 RESID 125 (V): CB 32.118 32.118 31.817 0.301 RESID 125 (V): H 8.493 8.493 8.091 0.402 RESID 126 (A): N 127.872 127.872 130.037 -2.165 RESID 126 (A): HA 4.490 4.490 4.115 0.375 RESID 126 (A): C 179.447 179.447 176.754 2.693 RESID 126 (A): CA 52.669 52.669 50.935 1.734 RESID 126 (A): CB 20.628 20.628 20.406 0.222 RESID 126 (A): H 8.835 8.835 8.285 0.550 RESID 127 (W): N 121.928 121.928 121.953 -0.025 RESID 127 (W): HA 5.113 5.113 4.881 0.232 RESID 127 (W): C 174.684 174.684 175.460 -0.776 RESID 127 (W): CA 55.629 55.629 55.853 -0.224 RESID 127 (W): CB 28.154 28.154 30.791 -2.637 RESID 127 (W): H 8.555 8.555 8.653 -0.098 RESID 128 (G): N 103.981 103.981 105.800 -1.819 RESID 128 (G): C 171.694 171.694 172.334 -0.640 RESID 128 (G): CA 45.689 45.689 44.893 0.796 RESID 128 (G): H 7.280 7.280 7.559 -0.279 RESID 129 (V): N 119.078 119.078 120.141 -1.063 RESID 129 (V): HA 4.343 4.343 4.392 -0.049 RESID 129 (V): C 173.255 173.255 174.927 -1.672 RESID 129 (V): CA 60.661 60.661 60.545 0.116 RESID 129 (V): CB 35.551 35.551 34.555 0.996 RESID 129 (V): H 8.274 8.274 8.309 -0.035 RESID 130 (F): N 122.633 122.633 126.970 -4.337 RESID 130 (F): HA 5.544 5.544 5.123 0.421 RESID 130 (F): C 175.771 175.771 176.010 -0.239 RESID 130 (F): CA 57.176 57.176 58.700 -1.524 RESID 130 (F): CB 40.670 40.670 39.898 0.772 RESID 130 (F): H 8.464 8.464 8.746 -0.282 N HA C CA CB H RESID 3 (A): 1.249 0.107 -1.214 -1.740 0.386 0.239 RESID 4 (K): 3.047 -0.151 -0.371 -0.584 0.209 -0.131 RESID 5 (N): 3.235 0.270 1.140 -0.349 0.692 0.306 RESID 6 (Y): -4.565 -0.104 0.873 0.138 -0.581 -0.451 RESID 7 (M): -1.458 -0.227 1.152 0.993 -2.062 0.194 RESID 8 (D): 0.206 -0.195 1.355 1.040 0.373 -0.197 RESID 9 (K): 0.111 0.234 -0.476 -0.525 0.743 0.618 RESID 10 (G): -5.579 ----- -0.683 -0.102 ----- 0.135 RESID 11 (T): -1.518 -0.164 1.036 0.553 0.388 0.192 RESID 12 (S): -1.202 -0.003 0.630 -0.403 1.857 0.335 RESID 13 (S): -3.276 -0.321 -0.009 0.334 -0.090 0.262 RESID 14 (S): -0.084 0.116 -0.142 -1.117 0.523 0.080 RESID 15 (T): -0.755 -0.158 1.018 0.573 -0.611 0.412 RESID 16 (V): 1.628 -0.237 0.777 0.300 0.253 -0.239 RESID 17 (V): 0.498 0.021 -0.837 -0.139 -0.033 -0.211 RESID 18 (K): 7.852 0.426 0.091 -2.176 1.636 0.182 RESID 19 (D): 2.659 -0.134 1.006 0.199 -0.752 0.404 RESID 20 (G): -0.252 ----- 0.025 0.144 ----- -0.164 RESID 21 (K): 1.638 0.244 0.350 0.331 3.111 0.297 RESID 22 (T): 3.822 0.251 -1.214 -2.519 0.611 -0.020 RESID 24 (S): ----- -0.134 -0.154 0.929 -0.748 ----- RESID 25 (A): -2.562 0.381 0.433 -1.016 1.290 -0.469 RESID 26 (S): 4.300 -0.146 2.372 0.104 -0.801 0.376 RESID 27 (T): 1.293 -0.425 0.376 0.136 0.210 0.094 RESID 28 (P): ----- -0.071 1.060 0.058 1.382 ----- RESID 29 (A): -2.256 -0.126 0.374 -0.923 -1.248 0.320 RESID 30 (T): -1.247 0.079 -2.011 -3.245 0.667 -0.148 RESID 31 (R): 3.844 0.247 -1.024 -3.078 2.129 -0.144 RESID 32 (P): ----- -0.038 1.929 0.786 1.860 ----- RESID 33 (V): -1.762 -0.230 1.102 3.161 -1.720 0.811 RESID 34 (T): -7.276 0.192 0.740 -1.966 1.915 -0.339 RESID 35 (G): -3.526 ----- -1.358 -0.342 ----- 0.093 RESID 36 (S): 0.141 0.118 -1.310 -3.068 0.281 0.640 RESID 37 (W): 0.809 -0.351 1.215 1.059 0.605 0.191 RESID 38 (K): 2.827 -0.009 -1.904 0.692 1.876 -0.195 RESID 39 (K): -1.507 0.222 1.968 0.185 -0.424 0.016 RESID 40 (N): -0.704 0.062 1.728 -1.393 -1.869 -0.447 RESID 41 (Q): -2.344 0.052 -0.533 -0.136 -0.562 0.195 RESID 42 (Y): 2.611 0.213 -0.677 -0.645 0.128 0.353 RESID 43 (G): -1.723 ----- -1.049 -0.137 ----- 0.236 RESID 44 (T): 3.292 -0.644 0.280 -0.152 -0.713 0.514 RESID 45 (W): 0.670 0.275 -0.288 0.131 0.097 -0.809 RESID 46 (Y): 4.050 0.374 -0.060 1.013 1.996 0.898 RESID 47 (K): 0.353 -0.032 -1.646 1.213 0.355 -0.173 RESID 48 (P): ----- -0.060 0.614 -0.165 0.378 ----- RESID 49 (E): 0.362 -0.417 -3.255 1.883 0.430 -0.487 RESID 50 (N): -0.801 -0.201 0.082 -0.879 -0.578 -0.290 RESID 51 (A): -1.757 -0.015 -1.648 0.180 -2.606 -0.660 RESID 52 (T): 1.041 -0.055 -0.594 2.169 0.265 -0.716 RESID 53 (F): 3.311 0.037 -0.270 -0.619 0.345 0.241 RESID 54 (V): -0.878 0.083 1.591 -0.154 0.562 -0.229 RESID 55 (N): -0.372 -0.222 1.517 0.914 -0.864 0.291 RESID 56 (G): 1.053 ----- -0.136 -1.025 ----- 0.192 RESID 57 (N): -4.317 -0.369 0.274 0.660 -2.144 -0.163 RESID 58 (Q): 0.980 0.202 -0.479 -0.544 0.336 -0.085 RESID 59 (P): ----- 0.185 0.458 -0.551 0.606 ----- RESID 60 (I): -4.632 0.131 -0.110 0.608 2.271 -0.702 RESID 61 (V): -0.812 -0.075 -0.558 1.222 1.053 -0.308 RESID 62 (T): -6.241 0.368 1.012 -0.358 0.783 -1.069 RESID 63 (R): -2.920 0.126 0.605 -0.722 0.759 0.131 RESID 64 (I): -2.333 0.419 2.470 -1.102 -0.438 0.423 RESID 65 (G): 0.111 ----- 1.165 1.773 ----- 0.398 RESID 66 (S): 1.287 -0.078 -1.368 0.740 -2.133 -0.208 RESID 67 (P): ----- -1.066 -4.323 -1.619 -5.232 ----- RESID 68 (F): -7.909 0.022 1.317 -1.162 1.006 -0.434 RESID 69 (L): -2.389 -0.327 -0.340 -0.513 -0.955 -0.496 RESID 70 (N): -1.456 0.063 0.940 -0.219 -0.271 -0.392 RESID 71 (A): -1.399 0.098 -1.469 0.720 -0.452 -0.157 RESID 72 (P): ----- 0.122 0.438 -0.622 0.550 ----- RESID 73 (V): 2.181 -0.252 0.477 3.977 -0.950 0.232 RESID 74 (G): 6.223 ----- 0.136 -0.123 ----- 0.082 RESID 75 (G): -0.142 ----- 1.853 -1.367 ----- -0.749 RESID 76 (N): -2.004 0.129 1.599 -0.299 -2.105 0.290 RESID 77 (L): 0.863 -0.035 -0.309 0.794 0.007 1.119 RESID 78 (P): ----- -0.122 1.573 0.256 0.059 ----- RESID 79 (A): 2.176 0.233 1.778 0.613 -0.762 0.436 RESID 80 (G): -0.393 ----- -0.486 1.220 ----- -0.811 RESID 81 (A): -1.172 -0.372 -0.318 1.402 0.264 0.000 RESID 82 (T): -3.955 -0.091 1.007 0.511 1.157 -0.194 RESID 83 (I): -1.132 0.068 -0.532 -0.008 2.051 0.435 RESID 84 (V): 1.311 0.252 0.392 1.914 -0.912 -0.293 RESID 85 (Y): 1.492 0.497 0.017 0.207 1.584 0.112 RESID 86 (D): -2.770 0.607 1.757 0.478 0.486 -0.011 RESID 87 (E): 4.505 -0.041 -0.787 0.094 1.778 0.152 RESID 88 (V): -4.895 1.179 0.699 -1.411 1.960 -0.227 RESID 89 (C): -6.675 0.235 0.731 0.298 1.578 -0.182 RESID 90 (I): -0.222 0.635 1.821 0.691 1.492 0.342 RESID 91 (Q): -1.952 -0.258 1.353 1.456 -0.596 0.459 RESID 92 (A): 0.546 0.418 1.478 -0.467 0.366 0.732 RESID 93 (G): -5.215 ----- 2.008 1.441 ----- 1.532 RESID 94 (H): -0.283 -0.171 0.983 0.648 -2.276 0.034 RESID 95 (I): -1.664 0.688 1.081 1.144 -2.019 0.186 RESID 96 (W): -1.202 -0.183 -0.515 -0.688 -0.466 0.560 RESID 97 (I): -6.889 0.319 0.146 -0.140 0.185 -0.071 RESID 98 (G): -3.931 ----- -0.406 1.614 ----- -0.099 RESID 99 (Y): -3.433 -0.719 -0.877 1.736 -1.275 0.420 RESID 100 (N): -3.354 0.228 0.501 -0.147 -0.260 0.611 RESID 101 (A): -0.580 0.045 0.339 0.796 0.468 0.627 RESID 102 (Y): 3.134 0.050 -0.554 0.641 -0.313 0.229 RESID 103 (N): -3.010 -0.186 -0.334 -0.728 -1.279 -0.089 RESID 104 (G): -0.480 ----- 1.457 0.048 ----- 0.081 RESID 105 (N): -0.144 -0.002 -0.405 0.434 0.093 -0.199 RESID 106 (R): -2.070 0.088 -0.730 -0.669 0.596 0.086 RESID 107 (V): 2.243 0.212 -1.606 -0.490 1.034 0.725 RESID 108 (Y): -4.832 0.018 0.109 0.424 0.244 -0.144 RESID 109 (C): 2.219 0.260 -1.822 -0.987 -1.619 1.101 RESID 110 (P): ----- 0.916 -1.875 -1.293 -1.649 ----- RESID 111 (V): -2.175 0.952 -0.562 -3.814 3.424 0.970 RESID 112 (R): -4.209 -1.035 1.259 0.741 -1.069 -1.106 RESID 113 (T): -4.466 -0.030 0.699 -0.964 1.010 1.170 RESID 114 (C): -7.231 -0.925 0.311 2.444 -1.120 -0.113 RESID 115 (Q): 4.752 -0.018 0.635 -0.057 -1.587 -0.860 RESID 116 (G): 4.267 ----- -0.243 -0.684 ----- 0.320 RESID 117 (V): -4.486 -0.456 -1.479 0.169 -1.756 -0.146 RESID 118 (P): ----- 0.571 ----- -0.091 -0.631 ----- RESID 119 (P): ----- 0.574 0.091 1.845 1.692 ----- RESID 120 (N): 4.056 0.414 -0.760 0.604 0.741 0.569 RESID 121 (H): -2.285 -0.291 0.545 1.430 0.450 1.002 RESID 122 (I): -5.523 -0.073 0.802 -0.593 1.278 -0.176 RESID 123 (P): ----- -0.449 0.726 0.639 0.345 ----- RESID 124 (G): -0.957 ----- 0.194 -0.844 ----- 0.015 RESID 125 (V): -0.412 0.091 1.297 0.822 0.301 0.402 RESID 126 (A): -2.165 0.375 2.693 1.734 0.222 0.550 RESID 127 (W): -0.025 0.232 -0.776 -0.224 -2.637 -0.098 RESID 128 (G): -1.819 ----- -0.640 0.796 ----- -0.279 RESID 129 (V): -1.063 -0.049 -1.672 0.116 0.996 -0.035 RESID 130 (F): -4.337 0.421 -0.239 -1.524 0.772 -0.282 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 115 Average Difference: 0.758 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 143 Average Difference: -0.043 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 127 Average Difference: -0.145 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 128 Average Difference: -0.043 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 113 Average Difference: -0.078 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 115 Average Difference: -0.078 +/- 0.470 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.637 0.129 RESID 2 (N): C 174.930 174.930 174.972 -0.042 RESID 2 (N): CA 53.209 53.209 53.916 -0.707 RESID 2 (N): CB 39.213 39.213 38.562 0.651 RESID 3 (A): N 124.643 124.643 123.926 0.717 RESID 3 (A): HA 4.264 4.264 4.522 -0.258 RESID 3 (A): C 177.790 177.790 176.044 1.746 RESID 3 (A): CA 52.837 52.837 51.612 1.225 RESID 3 (A): CB 19.240 19.240 19.705 -0.465 RESID 3 (A): H 8.386 8.386 8.268 0.118 RESID 4 (K): N 120.203 120.203 123.247 -3.044 RESID 4 (K): HA 4.223 4.223 4.552 -0.329 RESID 4 (K): C 176.230 176.230 175.313 0.917 RESID 4 (K): CA 56.534 56.534 56.279 0.255 RESID 4 (K): CB 32.811 32.811 33.920 -1.109 RESID 4 (K): H 8.300 8.300 8.633 -0.333 RESID 5 (N): N 119.229 119.229 125.578 -6.349 RESID 5 (N): HA 4.668 4.668 4.831 -0.163 RESID 5 (N): C 175.033 175.033 174.096 0.937 RESID 5 (N): CA 53.125 53.125 53.642 -0.517 RESID 5 (N): CB 38.777 38.777 39.061 -0.284 RESID 5 (N): H 8.320 8.320 8.573 -0.253 RESID 6 (Y): N 120.593 120.593 122.939 -2.346 RESID 6 (Y): HA 4.510 4.510 4.313 0.197 RESID 6 (Y): C 175.554 175.554 176.289 -0.735 RESID 6 (Y): CA 58.213 58.213 59.772 -1.559 RESID 6 (Y): CB 38.601 38.601 39.096 -0.494 RESID 6 (Y): H 8.087 8.087 8.483 -0.396 RESID 7 (M): N 121.477 121.477 119.020 2.457 RESID 7 (M): HA 4.391 4.391 4.442 -0.051 RESID 7 (M): C 175.609 175.609 174.694 0.915 RESID 7 (M): CA 55.494 55.494 54.974 0.520 RESID 7 (M): CB 32.970 32.970 32.570 0.400 RESID 7 (M): H 8.121 8.121 8.121 0.000 RESID 8 (D): N 121.704 121.704 125.846 -4.142 RESID 8 (D): HA 4.555 4.555 4.675 -0.120 RESID 8 (D): C 176.344 176.344 175.949 0.395 RESID 8 (D): CA 54.471 54.471 53.745 0.726 RESID 8 (D): CB 41.322 41.322 41.229 0.093 RESID 8 (D): H 8.189 8.189 8.522 -0.333 RESID 9 (K): N 122.168 122.168 120.743 1.425 RESID 9 (K): HA 4.307 4.307 4.007 0.300 RESID 9 (K): C 177.267 177.267 176.724 0.543 RESID 9 (K): CA 56.622 56.622 56.800 -0.178 RESID 9 (K): CB 32.765 32.765 30.588 2.177 RESID 9 (K): H 8.335 8.335 8.484 -0.149 RESID 10 (G): N 109.505 109.505 109.342 0.163 RESID 10 (G): C 174.568 174.568 174.001 0.567 RESID 10 (G): CA 45.583 45.583 44.667 0.916 RESID 10 (G): H 8.497 8.497 8.183 0.314 RESID 11 (T): N 113.312 113.312 116.480 -3.168 RESID 11 (T): HA 4.396 4.396 4.288 0.108 RESID 11 (T): C 174.719 174.719 174.838 -0.119 RESID 11 (T): CA 61.779 61.779 62.297 -0.518 RESID 11 (T): CB 69.963 69.963 68.627 1.336 RESID 11 (T): H 8.081 8.081 7.911 0.170 RESID 12 (S): N 118.272 118.272 122.544 -4.272 RESID 12 (S): HA 4.499 4.499 4.322 0.177 RESID 12 (S): C 174.766 174.766 174.510 0.256 RESID 12 (S): CA 58.432 58.432 60.197 -1.765 RESID 12 (S): CB 63.986 63.986 63.528 0.458 RESID 12 (S): H 8.413 8.413 8.526 -0.113 RESID 13 (S): N 118.106 118.106 116.638 1.468 RESID 13 (S): HA 4.518 4.518 4.556 -0.038 RESID 13 (S): C 174.674 174.674 173.718 0.956 RESID 13 (S): CA 58.607 58.607 57.861 0.746 RESID 13 (S): CB 63.869 63.869 65.832 -1.963 RESID 13 (S): H 8.414 8.414 8.073 0.341 RESID 14 (S): N 117.724 117.724 120.162 -2.438 RESID 14 (S): HA 4.535 4.535 4.541 -0.006 RESID 14 (S): C 174.743 174.743 174.773 -0.030 RESID 14 (S): CA 58.630 58.630 58.193 0.437 RESID 14 (S): CB 63.798 63.798 62.139 1.659 RESID 14 (S): H 8.379 8.379 8.675 -0.296 RESID 15 (T): N 116.549 116.549 119.270 -2.721 RESID 15 (T): HA 4.336 4.336 4.246 0.090 RESID 15 (T): C 174.310 174.310 173.750 0.560 RESID 15 (T): CA 62.161 62.161 63.537 -1.376 RESID 15 (T): CB 69.603 69.603 69.534 0.069 RESID 15 (T): H 8.195 8.195 8.523 -0.328 RESID 16 (V): N 123.406 123.406 121.601 1.805 RESID 16 (V): HA 4.102 4.102 4.390 -0.288 RESID 16 (V): C 175.934 175.934 174.692 1.242 RESID 16 (V): CA 62.512 62.512 60.448 2.064 RESID 16 (V): CB 32.738 32.738 34.533 -1.796 RESID 16 (V): H 8.121 8.121 7.296 0.825 RESID 17 (V): N 125.445 125.445 126.719 -1.274 RESID 17 (V): HA 4.085 4.085 4.134 -0.049 RESID 17 (V): C 176.102 176.102 174.955 1.147 RESID 17 (V): CA 62.279 62.279 61.459 0.820 RESID 17 (V): CB 32.677 32.677 30.658 2.019 RESID 17 (V): H 8.293 8.293 8.469 -0.176 RESID 18 (K): N 126.281 126.281 127.052 -0.771 RESID 18 (K): HA 4.342 4.342 4.151 0.191 RESID 18 (K): C 176.138 176.138 176.057 0.081 RESID 18 (K): CA 56.205 56.205 56.689 -0.484 RESID 18 (K): CB 33.146 33.146 32.934 0.212 RESID 18 (K): H 8.478 8.478 8.006 0.472 RESID 19 (D): N 121.904 121.904 124.782 -2.878 RESID 19 (D): HA 4.564 4.564 4.819 -0.255 RESID 19 (D): C 176.698 176.698 176.046 0.652 RESID 19 (D): CA 54.385 54.385 54.142 0.243 RESID 19 (D): CB 41.223 41.223 41.728 -0.505 RESID 19 (D): H 8.379 8.379 8.565 -0.186 RESID 20 (G): N 109.177 109.177 112.883 -3.706 RESID 20 (G): C 174.374 174.374 174.163 0.211 RESID 20 (G): CA 45.638 45.638 45.905 -0.267 RESID 20 (G): H 8.390 8.390 8.682 -0.292 RESID 21 (K): N 120.814 120.814 122.434 -1.620 RESID 21 (K): HA 4.389 4.389 4.374 0.015 RESID 21 (K): C 177.041 177.041 175.321 1.720 RESID 21 (K): CA 56.576 56.576 56.344 0.232 RESID 21 (K): CB 33.090 33.090 30.663 2.427 RESID 21 (K): H 8.229 8.229 8.373 -0.144 RESID 22 (T): N 115.105 115.105 117.835 -2.730 RESID 22 (T): HA 4.393 4.393 4.390 0.003 RESID 22 (T): C 174.607 174.607 173.246 1.361 RESID 22 (T): CA 61.880 61.880 61.769 0.111 RESID 22 (T): CB 69.736 69.736 69.956 -0.220 RESID 22 (T): H 8.237 8.237 7.801 0.436 RESID 24 (S): HA 4.486 4.486 4.278 0.208 RESID 24 (S): C 174.299 174.299 174.681 -0.382 RESID 24 (S): CA 58.547 58.547 60.061 -1.514 RESID 24 (S): CB 63.787 63.787 63.630 0.157 RESID 25 (A): N 125.891 125.891 122.221 3.670 RESID 25 (A): HA 4.376 4.376 4.540 -0.164 RESID 25 (A): C 177.660 177.660 176.698 0.962 RESID 25 (A): CA 52.629 52.629 52.017 0.612 RESID 25 (A): CB 19.291 19.291 20.119 -0.828 RESID 25 (A): H 8.328 8.328 7.829 0.499 RESID 26 (S): N 115.155 115.155 117.280 -2.125 RESID 26 (S): HA 4.486 4.486 4.503 -0.017 RESID 26 (S): C 174.291 174.291 174.590 -0.299 RESID 26 (S): CA 58.237 58.237 58.669 -0.432 RESID 26 (S): CB 63.917 63.917 63.783 0.134 RESID 26 (S): H 8.267 8.267 8.849 -0.582 RESID 27 (T): N 118.324 118.324 118.179 0.145 RESID 27 (T): HA 4.627 4.627 4.687 -0.060 RESID 27 (T): C 172.782 172.782 173.621 -0.839 RESID 27 (T): CA 59.748 59.748 60.170 -0.422 RESID 27 (T): CB 69.702 69.702 69.737 -0.035 RESID 27 (T): H 8.164 8.164 7.851 0.313 RESID 28 (P): HA 4.403 4.403 4.330 0.073 RESID 28 (P): C 176.630 176.630 176.084 0.546 RESID 28 (P): CA 63.250 63.250 63.348 -0.098 RESID 28 (P): CB 32.165 32.165 31.697 0.468 RESID 29 (A): N 124.263 124.263 119.990 4.273 RESID 29 (A): HA 4.349 4.349 4.136 0.213 RESID 29 (A): C 177.974 177.974 177.453 0.521 RESID 29 (A): CA 52.655 52.655 52.864 -0.209 RESID 29 (A): CB 19.277 19.277 17.998 1.279 RESID 29 (A): H 8.432 8.432 7.644 0.788 RESID 30 (T): N 113.368 113.368 113.351 0.017 RESID 30 (T): HA 4.281 4.281 4.375 -0.094 RESID 30 (T): C 174.257 174.257 174.151 0.106 RESID 30 (T): CA 61.656 61.656 62.720 -1.064 RESID 30 (T): CB 69.801 69.801 67.642 2.159 RESID 30 (T): H 8.106 8.106 8.267 -0.161 RESID 31 (R): N 124.700 124.700 123.104 1.596 RESID 31 (R): HA 4.650 4.650 4.633 0.017 RESID 31 (R): C 174.094 174.094 174.737 -0.643 RESID 31 (R): CA 54.051 54.051 56.514 -2.463 RESID 31 (R): CB 30.374 30.374 30.460 -0.086 RESID 31 (R): H 8.318 8.318 8.258 0.060 RESID 32 (P): HA 4.499 4.499 4.448 0.051 RESID 32 (P): C 177.065 177.065 176.106 0.959 RESID 32 (P): CA 63.060 63.060 63.050 0.010 RESID 32 (P): CB 32.157 32.157 30.975 1.182 RESID 33 (V): N 120.890 120.890 126.316 -5.426 RESID 33 (V): HA 4.208 4.208 4.362 -0.154 RESID 33 (V): C 176.668 176.668 175.660 1.008 RESID 33 (V): CA 62.608 62.608 61.637 0.971 RESID 33 (V): CB 32.747 32.747 32.896 -0.149 RESID 33 (V): H 8.447 8.447 7.983 0.464 RESID 34 (T): N 116.709 116.709 120.481 -3.772 RESID 34 (T): HA 4.377 4.377 4.530 -0.153 RESID 34 (T): C 174.791 174.791 175.112 -0.321 RESID 34 (T): CA 61.700 61.700 61.091 0.609 RESID 34 (T): CB 69.697 69.697 69.380 0.317 RESID 34 (T): H 8.221 8.221 8.601 -0.380 RESID 35 (G): N 111.182 111.182 110.595 0.587 RESID 35 (G): C 173.940 173.940 174.384 -0.444 RESID 35 (G): CA 45.656 45.656 45.532 0.124 RESID 35 (G): H 8.376 8.376 8.206 0.170 RESID 36 (S): N 116.779 116.779 116.825 -0.046 RESID 36 (S): HA 4.456 4.456 4.576 -0.120 RESID 36 (S): C 173.880 173.880 174.276 -0.396 RESID 36 (S): CA 58.255 58.255 57.679 0.576 RESID 36 (S): CB 64.195 64.195 63.201 0.994 RESID 36 (S): H 8.456 8.456 8.486 -0.030 RESID 37 (W): N 121.744 121.744 121.767 -0.023 RESID 37 (W): HA 4.528 4.528 4.842 -0.314 RESID 37 (W): C 176.500 176.500 176.517 -0.017 RESID 37 (W): CA 58.090 58.090 56.667 1.423 RESID 37 (W): CB 31.007 31.007 30.616 0.391 RESID 37 (W): H 8.171 8.171 7.544 0.627 RESID 38 (K): N 123.158 123.158 122.645 0.513 RESID 38 (K): HA 4.626 4.626 4.851 -0.225 RESID 38 (K): C 172.839 172.839 174.765 -1.926 RESID 38 (K): CA 55.156 55.156 54.458 0.698 RESID 38 (K): CB 36.656 36.656 35.447 1.209 RESID 38 (K): H 8.736 8.736 9.088 -0.352 RESID 39 (K): N 121.526 121.526 122.883 -1.357 RESID 39 (K): HA 4.740 4.740 4.694 0.046 RESID 39 (K): C 177.510 177.510 176.750 0.760 RESID 39 (K): CA 54.316 54.316 55.066 -0.750 RESID 39 (K): CB 33.357 33.357 33.023 0.334 RESID 39 (K): H 8.123 8.123 8.396 -0.273 RESID 40 (N): N 123.988 123.988 126.499 -2.511 RESID 40 (N): HA 5.056 5.056 4.875 0.181 RESID 40 (N): C 177.524 177.524 176.551 0.973 RESID 40 (N): CA 50.840 50.840 52.279 -1.440 RESID 40 (N): CB 39.156 39.156 38.798 0.358 RESID 40 (N): H 8.583 8.583 9.187 -0.604 RESID 41 (Q): N 116.529 116.529 117.278 -0.749 RESID 41 (Q): HA 4.060 4.060 4.030 0.030 RESID 41 (Q): C 175.829 175.829 175.797 0.032 RESID 41 (Q): CA 57.761 57.761 57.821 -0.060 RESID 41 (Q): CB 27.947 27.947 28.160 -0.213 RESID 41 (Q): H 8.856 8.856 8.675 0.181 RESID 42 (Y): N 119.255 119.255 117.278 1.977 RESID 42 (Y): HA 4.651 4.651 4.606 0.045 RESID 42 (Y): C 175.782 175.782 175.944 -0.162 RESID 42 (Y): CA 57.120 57.120 57.689 -0.569 RESID 42 (Y): CB 38.118 38.118 38.115 0.003 RESID 42 (Y): H 7.604 7.604 7.807 -0.203 RESID 43 (G): N 106.354 106.354 108.895 -2.541 RESID 43 (G): C 173.297 173.297 174.444 -1.147 RESID 43 (G): CA 45.163 45.163 45.453 -0.290 RESID 43 (G): H 7.993 7.993 7.695 0.298 RESID 44 (T): N 120.062 120.062 116.293 3.769 RESID 44 (T): HA 4.176 4.176 4.667 -0.491 RESID 44 (T): C 173.969 173.969 173.531 0.438 RESID 44 (T): CA 62.132 62.132 63.081 -0.950 RESID 44 (T): CB 68.989 68.989 70.817 -1.828 RESID 44 (T): H 7.781 7.781 8.117 -0.336 RESID 45 (W): N 129.666 129.666 127.454 2.212 RESID 45 (W): HA 5.676 5.676 5.506 0.170 RESID 45 (W): C 175.999 175.999 176.184 -0.185 RESID 45 (W): CA 56.606 56.606 56.621 -0.015 RESID 45 (W): CB 30.641 30.641 30.111 0.530 RESID 45 (W): H 8.041 8.041 8.886 -0.845 RESID 46 (Y): N 122.938 122.938 120.566 2.372 RESID 46 (Y): HA 6.338 6.338 6.021 0.317 RESID 46 (Y): C 173.663 173.663 173.653 0.010 RESID 46 (Y): CA 56.307 56.307 55.085 1.222 RESID 46 (Y): CB 44.125 44.125 42.140 1.985 RESID 46 (Y): H 10.329 10.329 9.626 0.703 RESID 47 (K): N 118.986 118.986 119.076 -0.090 RESID 47 (K): HA 4.771 4.771 4.774 -0.003 RESID 47 (K): C 172.462 172.462 173.824 -1.362 RESID 47 (K): CA 53.712 53.712 52.858 0.854 RESID 47 (K): CB 34.118 34.118 34.407 -0.289 RESID 47 (K): H 8.923 8.923 9.243 -0.320 RESID 48 (P): HA 4.802 4.802 4.731 0.071 RESID 48 (P): C 176.747 176.747 176.084 0.663 RESID 48 (P): CA 62.665 62.665 62.641 0.024 RESID 48 (P): CB 32.039 32.039 31.610 0.429 RESID 49 (E): N 125.285 125.285 122.359 2.926 RESID 49 (E): HA 3.988 3.988 4.385 -0.397 RESID 49 (E): C 170.927 170.927 174.453 -3.526 RESID 49 (E): CA 57.870 57.870 56.307 1.563 RESID 49 (E): CB 33.230 33.230 32.706 0.524 RESID 49 (E): H 7.771 7.771 8.224 -0.453 RESID 50 (N): N 122.328 122.328 125.014 -2.686 RESID 50 (N): HA 5.398 5.398 5.501 -0.103 RESID 50 (N): C 173.648 173.648 173.733 -0.085 RESID 50 (N): CA 51.686 51.686 52.799 -1.113 RESID 50 (N): CB 39.646 39.646 39.577 0.069 RESID 50 (N): H 8.148 8.148 8.549 -0.401 RESID 51 (A): N 126.527 126.527 128.742 -2.215 RESID 51 (A): HA 4.453 4.453 4.462 -0.009 RESID 51 (A): C 172.872 172.872 174.644 -1.772 RESID 51 (A): CA 51.597 51.597 50.838 0.759 RESID 51 (A): CB 19.670 19.670 22.306 -2.636 RESID 51 (A): H 7.085 7.085 8.294 -1.209 RESID 52 (T): N 112.831 112.831 115.206 -2.375 RESID 52 (T): HA 5.167 5.167 4.828 0.339 RESID 52 (T): C 172.852 172.852 172.905 -0.053 RESID 52 (T): CA 62.232 62.232 61.822 0.409 RESID 52 (T): CB 71.068 71.068 70.311 0.757 RESID 52 (T): H 8.036 8.036 8.461 -0.425 RESID 53 (F): N 127.883 127.883 128.817 -0.934 RESID 53 (F): HA 5.323 5.323 5.336 -0.013 RESID 53 (F): C 172.928 172.928 173.120 -0.192 RESID 53 (F): CA 55.275 55.275 55.463 -0.188 RESID 53 (F): CB 43.205 43.205 42.315 0.890 RESID 53 (F): H 9.714 9.714 9.483 0.231 RESID 54 (V): N 127.284 127.284 128.788 -1.504 RESID 54 (V): HA 4.320 4.320 4.245 0.075 RESID 54 (V): C 175.842 175.842 174.115 1.727 RESID 54 (V): CA 60.152 60.152 60.680 -0.528 RESID 54 (V): CB 31.738 31.738 31.849 -0.111 RESID 54 (V): H 8.583 8.583 8.890 -0.307 RESID 55 (N): N 125.723 125.723 125.341 0.382 RESID 55 (N): HA 4.160 4.160 4.250 -0.090 RESID 55 (N): C 176.333 176.333 175.278 1.055 RESID 55 (N): CA 53.589 53.589 52.416 1.173 RESID 55 (N): CB 38.645 38.645 39.684 -1.039 RESID 55 (N): H 8.970 8.970 8.446 0.524 RESID 56 (G): N 114.389 114.389 113.133 1.256 RESID 56 (G): C 173.882 173.882 174.538 -0.656 RESID 56 (G): CA 44.676 44.676 45.825 -1.149 RESID 56 (G): H 8.360 8.360 8.131 0.229 RESID 57 (N): N 115.511 115.511 119.651 -4.140 RESID 57 (N): HA 4.511 4.511 4.765 -0.254 RESID 57 (N): C 174.741 174.741 174.991 -0.250 RESID 57 (N): CA 54.213 54.213 54.158 0.055 RESID 57 (N): CB 38.629 38.629 40.174 -1.545 RESID 57 (N): H 8.149 8.149 8.308 -0.159 RESID 58 (Q): N 118.128 118.128 115.758 2.370 RESID 58 (Q): HA 4.960 4.960 4.726 0.234 RESID 58 (Q): C 172.603 172.603 173.020 -0.417 RESID 58 (Q): CA 52.633 52.633 53.128 -0.495 RESID 58 (Q): CB 30.568 30.568 30.084 0.484 RESID 58 (Q): H 7.702 7.702 7.803 -0.101 RESID 59 (P): HA 4.940 4.940 4.737 0.203 RESID 59 (P): C 176.506 176.506 176.100 0.406 RESID 59 (P): CA 62.256 62.256 62.898 -0.642 RESID 59 (P): CB 32.660 32.660 31.891 0.769 RESID 60 (I): N 120.974 120.974 126.998 -6.024 RESID 60 (I): HA 4.274 4.274 4.234 0.040 RESID 60 (I): C 175.190 175.190 175.227 -0.037 RESID 60 (I): CA 60.687 60.687 60.145 0.542 RESID 60 (I): CB 42.745 42.745 40.174 2.571 RESID 60 (I): H 8.126 8.126 9.078 -0.952 RESID 61 (V): N 128.224 128.224 125.010 3.214 RESID 61 (V): HA 4.113 4.113 4.888 -0.775 RESID 61 (V): C 175.973 175.973 175.840 0.133 RESID 61 (V): CA 64.276 64.276 61.388 2.888 RESID 61 (V): CB 31.930 31.930 32.478 -0.548 RESID 61 (V): H 8.421 8.421 8.483 -0.062 RESID 62 (T): N 118.454 118.454 117.703 0.751 RESID 62 (T): HA 5.021 5.021 4.861 0.160 RESID 62 (T): C 174.936 174.936 174.132 0.804 RESID 62 (T): CA 61.286 61.286 60.087 1.199 RESID 62 (T): CB 71.133 71.133 71.685 -0.552 RESID 62 (T): H 7.989 7.989 9.063 -1.074 RESID 63 (R): N 118.225 118.225 119.081 -0.856 RESID 63 (R): HA 5.429 5.429 5.389 0.040 RESID 63 (R): C 175.607 175.607 175.280 0.327 RESID 63 (R): CA 52.647 52.647 53.346 -0.699 RESID 63 (R): CB 33.603 33.603 32.932 0.671 RESID 63 (R): H 9.336 9.336 9.069 0.267 RESID 64 (I): N 119.746 119.746 122.940 -3.194 RESID 64 (I): HA 4.465 4.465 3.978 0.487 RESID 64 (I): C 179.206 179.206 176.909 2.297 RESID 64 (I): CA 60.189 60.189 61.876 -1.687 RESID 64 (I): CB 38.248 38.248 37.948 0.300 RESID 64 (I): H 8.741 8.741 8.707 0.034 RESID 65 (G): N 116.059 116.059 116.000 0.059 RESID 65 (G): C 174.185 174.185 173.670 0.515 RESID 65 (G): CA 47.671 47.671 45.866 1.805 RESID 65 (G): H 9.316 9.316 8.684 0.632 RESID 66 (S): N 114.840 114.840 114.538 0.302 RESID 66 (S): HA 4.160 4.160 4.118 0.042 RESID 66 (S): C 170.281 170.281 171.558 -1.277 RESID 66 (S): CA 56.207 56.207 55.466 0.741 RESID 66 (S): CB 63.737 63.737 65.202 -1.465 RESID 66 (S): H 7.412 7.412 7.602 -0.190 RESID 67 (P): HA 2.639 2.639 3.688 -1.049 RESID 67 (P): C 170.030 170.030 174.033 -4.003 RESID 67 (P): CA 59.670 59.670 61.786 -2.116 RESID 67 (P): CB 25.910 25.910 31.109 -5.199 RESID 68 (F): N 111.778 111.778 119.050 -7.272 RESID 68 (F): HA 4.493 4.493 4.435 0.058 RESID 68 (F): C 177.055 177.055 175.265 1.790 RESID 68 (F): CA 55.628 55.628 56.780 -1.152 RESID 68 (F): CB 43.358 43.358 41.320 2.038 RESID 68 (F): H 6.610 6.610 6.920 -0.310 RESID 69 (L): N 119.491 119.491 121.876 -2.385 RESID 69 (L): HA 4.313 4.313 4.612 -0.299 RESID 69 (L): C 176.326 176.326 178.115 -1.789 RESID 69 (L): CA 56.231 56.231 57.099 -0.868 RESID 69 (L): CB 40.870 40.870 41.560 -0.690 RESID 69 (L): H 8.388 8.388 8.927 -0.539 RESID 70 (N): N 112.229 112.229 116.451 -4.222 RESID 70 (N): HA 4.842 4.842 4.712 0.130 RESID 70 (N): C 175.620 175.620 174.530 1.090 RESID 70 (N): CA 51.668 51.668 52.388 -0.720 RESID 70 (N): CB 37.653 37.653 37.006 0.647 RESID 70 (N): H 7.675 7.675 8.374 -0.699 RESID 71 (A): N 123.955 123.955 123.745 0.210 RESID 71 (A): HA 4.559 4.559 4.485 0.074 RESID 71 (A): C 174.274 174.274 175.457 -1.183 RESID 71 (A): CA 51.470 51.470 50.441 1.030 RESID 71 (A): CB 17.843 17.843 18.460 -0.617 RESID 71 (A): H 7.152 7.152 7.253 -0.101 RESID 72 (P): HA 4.413 4.413 4.303 0.110 RESID 72 (P): C 176.342 176.342 175.609 0.733 RESID 72 (P): CA 63.119 63.119 63.743 -0.624 RESID 72 (P): CB 32.156 32.156 31.866 0.290 RESID 73 (V): N 121.078 121.078 123.842 -2.764 RESID 73 (V): HA 4.284 4.284 4.826 -0.542 RESID 73 (V): C 177.864 177.864 177.037 0.827 RESID 73 (V): CA 63.277 63.277 60.502 2.775 RESID 73 (V): CB 32.724 32.724 34.886 -2.162 RESID 73 (V): H 8.328 8.328 8.088 0.240 RESID 74 (G): N 114.118 114.118 110.821 3.297 RESID 74 (G): C 173.963 173.963 173.854 0.109 RESID 74 (G): CA 44.785 44.785 44.846 -0.061 RESID 74 (G): H 8.781 8.781 8.777 0.004 RESID 75 (G): N 107.324 107.324 110.564 -3.240 RESID 75 (G): C 173.460 173.460 172.313 1.147 RESID 75 (G): CA 43.748 43.748 44.706 -0.958 RESID 75 (G): H 7.278 7.278 8.111 -0.833 RESID 76 (N): N 119.682 119.682 123.340 -3.658 RESID 76 (N): HA 5.422 5.422 5.150 0.272 RESID 76 (N): C 175.760 175.760 174.403 1.357 RESID 76 (N): CA 52.277 52.277 52.350 -0.073 RESID 76 (N): CB 39.213 39.213 40.920 -1.707 RESID 76 (N): H 8.797 8.797 8.364 0.433 RESID 77 (L): N 129.545 129.545 129.266 0.279 RESID 77 (L): HA 4.871 4.871 4.966 -0.095 RESID 77 (L): C 174.374 174.374 174.569 -0.195 RESID 77 (L): CA 52.214 52.214 51.191 1.023 RESID 77 (L): CB 43.071 43.071 43.755 -0.684 RESID 77 (L): H 10.083 10.083 8.942 1.141 RESID 78 (P): HA 4.329 4.329 4.514 -0.185 RESID 78 (P): C 177.553 177.553 175.857 1.696 RESID 78 (P): CA 62.581 62.581 62.088 0.493 RESID 78 (P): CB 32.721 32.721 32.842 -0.121 RESID 79 (A): N 125.294 125.294 121.813 3.481 RESID 79 (A): HA 4.260 4.260 4.028 0.232 RESID 79 (A): C 179.984 179.984 178.136 1.848 RESID 79 (A): CA 53.178 53.178 52.585 0.593 RESID 79 (A): CB 18.246 18.246 18.964 -0.718 RESID 79 (A): H 8.585 8.585 8.112 0.473 RESID 80 (G): N 110.970 110.970 110.640 0.330 RESID 80 (G): C 173.499 173.499 173.892 -0.393 RESID 80 (G): CA 45.954 45.954 44.716 1.238 RESID 80 (G): H 8.004 8.004 8.605 -0.601 RESID 81 (A): N 122.249 122.249 123.657 -1.408 RESID 81 (A): HA 4.251 4.251 4.570 -0.319 RESID 81 (A): C 175.709 175.709 176.135 -0.426 RESID 81 (A): CA 52.765 52.765 51.580 1.185 RESID 81 (A): CB 20.853 20.853 19.887 0.967 RESID 81 (A): H 7.363 7.363 7.363 -0.000 RESID 82 (T): N 114.980 114.980 120.596 -5.616 RESID 82 (T): HA 5.171 5.171 4.818 0.353 RESID 82 (T): C 174.618 174.618 173.454 1.164 RESID 82 (T): CA 62.118 62.118 62.085 0.033 RESID 82 (T): CB 70.555 70.555 68.888 1.667 RESID 82 (T): H 8.181 8.181 8.472 -0.291 RESID 83 (I): N 127.480 127.480 128.660 -1.180 RESID 83 (I): HA 4.404 4.404 4.493 -0.089 RESID 83 (I): C 173.926 173.926 174.153 -0.227 RESID 83 (I): CA 58.339 58.339 58.705 -0.366 RESID 83 (I): CB 42.228 42.228 41.194 1.034 RESID 83 (I): H 9.627 9.627 9.244 0.383 RESID 84 (V): N 128.246 128.246 127.810 0.436 RESID 84 (V): HA 4.673 4.673 4.402 0.271 RESID 84 (V): C 175.501 175.501 174.704 0.797 RESID 84 (V): CA 62.135 62.135 60.959 1.176 RESID 84 (V): CB 31.656 31.656 33.182 -1.526 RESID 84 (V): H 8.059 8.059 8.694 -0.635 RESID 85 (Y): N 126.862 126.862 125.115 1.747 RESID 85 (Y): HA 5.425 5.425 4.909 0.516 RESID 85 (Y): C 174.273 174.273 173.587 0.686 RESID 85 (Y): CA 55.811 55.811 55.431 0.380 RESID 85 (Y): CB 42.276 42.276 40.403 1.873 RESID 85 (Y): H 8.840 8.840 8.828 0.012 RESID 86 (D): N 115.086 115.086 120.458 -5.372 RESID 86 (D): HA 5.468 5.468 5.007 0.461 RESID 86 (D): C 177.943 177.943 175.222 2.721 RESID 86 (D): CA 54.203 54.203 53.369 0.834 RESID 86 (D): CB 43.575 43.575 43.637 -0.062 RESID 86 (D): H 8.843 8.843 8.873 -0.030 RESID 87 (E): N 124.208 124.208 119.416 4.792 RESID 87 (E): HA 5.115 5.115 5.113 0.002 RESID 87 (E): C 173.613 173.613 174.304 -0.691 RESID 87 (E): CA 55.772 55.772 55.410 0.362 RESID 87 (E): CB 35.507 35.507 33.622 1.885 RESID 87 (E): H 8.121 8.121 7.936 0.185 RESID 88 (V): N 121.754 121.754 125.572 -3.818 RESID 88 (V): HA 5.714 5.714 4.806 0.908 RESID 88 (V): C 175.480 175.480 174.602 0.878 RESID 88 (V): CA 59.770 59.770 60.496 -0.726 RESID 88 (V): CB 35.644 35.644 34.260 1.384 RESID 88 (V): H 8.822 8.822 9.237 -0.415 RESID 89 (C): N 118.234 118.234 124.599 -6.365 RESID 89 (C): HA 6.299 6.299 6.162 0.137 RESID 89 (C): C 174.126 174.126 173.465 0.661 RESID 89 (C): CA 56.085 56.085 55.995 0.090 RESID 89 (C): CB 33.104 33.104 31.742 1.362 RESID 89 (C): H 9.404 9.404 9.667 -0.263 RESID 90 (I): N 122.085 122.085 123.029 -0.944 RESID 90 (I): HA 5.233 5.233 4.549 0.684 RESID 90 (I): C 176.210 176.210 174.471 1.739 RESID 90 (I): CA 61.559 61.559 60.901 0.658 RESID 90 (I): CB 41.489 41.489 39.333 2.156 RESID 90 (I): H 9.773 9.773 9.442 0.331 RESID 91 (Q): N 125.884 125.884 128.656 -2.772 RESID 91 (Q): HA 4.619 4.619 4.888 -0.269 RESID 91 (Q): C 176.019 176.019 174.493 1.526 RESID 91 (Q): CA 55.222 55.222 53.328 1.894 RESID 91 (Q): CB 31.193 31.193 31.837 -0.644 RESID 91 (Q): H 8.910 8.910 8.458 0.452 RESID 92 (A): N 131.300 131.300 131.045 0.255 RESID 92 (A): HA 4.524 4.524 4.128 0.396 RESID 92 (A): C 178.514 178.514 177.470 1.044 RESID 92 (A): CA 53.466 53.466 53.754 -0.288 RESID 92 (A): CB 18.269 18.269 18.167 0.102 RESID 92 (A): H 9.888 9.888 9.075 0.813 RESID 93 (G): N 107.622 107.622 113.546 -5.924 RESID 93 (G): C 174.796 174.796 173.425 1.371 RESID 93 (G): CA 46.470 46.470 45.233 1.237 RESID 93 (G): H 9.675 9.675 8.436 1.239 RESID 94 (H): N 118.233 118.233 119.347 -1.114 RESID 94 (H): HA 4.826 4.826 5.126 -0.300 RESID 94 (H): C 173.575 173.575 172.539 1.036 RESID 94 (H): CA 56.220 56.220 55.852 0.368 RESID 94 (H): CB 31.733 31.733 34.050 -2.317 RESID 94 (H): H 8.337 8.337 8.413 -0.076 RESID 95 (I): N 118.964 118.964 120.888 -1.924 RESID 95 (I): HA 5.211 5.211 4.388 0.823 RESID 95 (I): C 174.555 174.555 173.621 0.934 RESID 95 (I): CA 60.982 60.982 60.050 0.932 RESID 95 (I): CB 38.783 38.783 40.147 -1.364 RESID 95 (I): H 8.116 8.116 7.874 0.242 RESID 96 (W): N 127.092 127.092 129.019 -1.927 RESID 96 (W): HA 5.477 5.477 5.721 -0.244 RESID 96 (W): C 176.216 176.216 176.812 -0.596 RESID 96 (W): CA 54.243 54.243 54.771 -0.528 RESID 96 (W): CB 31.768 31.768 31.694 0.074 RESID 96 (W): H 9.869 9.869 9.307 0.562 RESID 97 (I): N 113.283 113.283 120.348 -7.065 RESID 97 (I): HA 5.472 5.472 5.082 0.390 RESID 97 (I): C 175.278 175.278 175.497 -0.219 RESID 97 (I): CA 59.184 59.184 59.291 -0.107 RESID 97 (I): CB 39.649 39.649 39.160 0.489 RESID 97 (I): H 8.893 8.893 9.140 -0.247 RESID 98 (G): N 109.684 109.684 114.270 -4.586 RESID 98 (G): C 172.048 172.048 172.645 -0.597 RESID 98 (G): CA 45.120 45.120 43.760 1.360 RESID 98 (G): H 9.043 9.043 9.147 -0.104 RESID 99 (Y): N 117.809 117.809 123.025 -5.216 RESID 99 (Y): HA 4.908 4.908 4.931 -0.023 RESID 99 (Y): C 172.626 172.626 173.212 -0.586 RESID 99 (Y): CA 56.259 56.259 54.932 1.327 RESID 99 (Y): CB 40.147 40.147 40.820 -0.673 RESID 99 (Y): H 8.434 8.434 8.700 -0.266 RESID 100 (N): N 117.139 117.139 119.431 -2.292 RESID 100 (N): HA 5.286 5.286 5.311 -0.025 RESID 100 (N): C 175.315 175.315 174.796 0.519 RESID 100 (N): CA 51.986 51.986 52.346 -0.360 RESID 100 (N): CB 39.375 39.375 40.984 -1.609 RESID 100 (N): H 8.844 8.844 8.695 0.149 RESID 101 (A): N 126.218 126.218 126.307 -0.089 RESID 101 (A): HA 4.637 4.637 4.769 -0.132 RESID 101 (A): C 179.095 179.095 178.960 0.135 RESID 101 (A): CA 51.212 51.212 51.157 0.055 RESID 101 (A): CB 20.642 20.642 20.168 0.475 RESID 101 (A): H 8.870 8.870 8.853 0.017 RESID 102 (Y): N 121.067 121.067 118.138 2.929 RESID 102 (Y): HA 4.339 4.339 4.261 0.078 RESID 102 (Y): C 175.986 175.986 175.478 0.508 RESID 102 (Y): CA 60.144 60.144 60.283 -0.139 RESID 102 (Y): CB 37.653 37.653 37.844 -0.191 RESID 102 (Y): H 8.720 8.720 8.821 -0.101 RESID 103 (N): N 115.289 115.289 115.604 -0.315 RESID 103 (N): HA 4.412 4.412 4.556 -0.144 RESID 103 (N): C 175.963 175.963 175.894 0.069 RESID 103 (N): CA 52.246 52.246 52.118 0.128 RESID 103 (N): CB 37.245 37.245 37.910 -0.665 RESID 103 (N): H 7.490 7.490 7.434 0.056 RESID 104 (G): N 107.204 107.204 109.299 -2.095 RESID 104 (G): C 174.620 174.620 173.964 0.656 RESID 104 (G): CA 45.128 45.128 45.596 -0.468 RESID 104 (G): H 8.020 8.020 8.046 -0.026 RESID 105 (N): N 118.581 118.581 119.247 -0.666 RESID 105 (N): HA 4.576 4.576 4.553 0.023 RESID 105 (N): C 173.805 173.805 174.094 -0.289 RESID 105 (N): CA 53.030 53.030 52.403 0.627 RESID 105 (N): CB 38.984 38.984 39.834 -0.850 RESID 105 (N): H 7.703 7.703 7.717 -0.014 RESID 106 (R): N 123.191 123.191 126.815 -3.624 RESID 106 (R): HA 4.564 4.564 4.609 -0.045 RESID 106 (R): C 174.360 174.360 174.895 -0.535 RESID 106 (R): CA 54.662 54.662 55.067 -0.405 RESID 106 (R): CB 30.607 30.607 29.722 0.885 RESID 106 (R): H 8.635 8.635 8.628 0.007 RESID 107 (V): N 128.482 128.482 125.332 3.150 RESID 107 (V): HA 4.553 4.553 4.323 0.230 RESID 107 (V): C 172.290 172.290 173.987 -1.697 RESID 107 (V): CA 60.684 60.684 60.120 0.564 RESID 107 (V): CB 34.477 34.477 33.826 0.651 RESID 107 (V): H 8.668 8.668 8.358 0.310 RESID 108 (Y): N 119.055 119.055 123.218 -4.163 RESID 108 (Y): HA 5.493 5.493 5.631 -0.138 RESID 108 (Y): C 175.215 175.215 175.314 -0.099 RESID 108 (Y): CA 56.572 56.572 56.244 0.328 RESID 108 (Y): CB 42.435 42.435 40.867 1.568 RESID 108 (Y): H 8.944 8.944 9.305 -0.361 RESID 109 (C): N 124.377 124.377 122.693 1.684 RESID 109 (C): HA 5.445 5.445 5.109 0.336 RESID 109 (C): C 171.899 171.899 173.680 -1.781 RESID 109 (C): CA 54.165 54.165 55.743 -1.578 RESID 109 (C): CB 29.803 29.803 31.108 -1.305 RESID 109 (C): H 9.675 9.675 9.051 0.624 RESID 110 (P): HA 4.179 4.179 3.324 0.855 RESID 110 (P): C 175.490 175.490 177.098 -1.608 RESID 110 (P): CA 62.598 62.598 64.186 -1.588 RESID 110 (P): CB 29.456 29.456 31.005 -1.549 RESID 111 (V): N 109.293 109.293 112.226 -2.933 RESID 111 (V): HA 4.409 4.409 3.565 0.844 RESID 111 (V): C 173.598 173.598 174.351 -0.753 RESID 111 (V): CA 61.093 61.093 65.122 -4.029 RESID 111 (V): CB 33.521 33.521 30.252 3.269 RESID 111 (V): H 8.382 8.382 7.499 0.883 RESID 112 (R): N 110.825 110.825 115.402 -4.577 RESID 112 (R): HA 3.158 3.158 4.690 -1.532 RESID 112 (R): C 175.480 175.480 175.091 0.389 RESID 112 (R): CA 54.449 54.449 53.916 0.533 RESID 112 (R): CB 32.146 32.146 33.408 -1.262 RESID 112 (R): H 6.735 6.735 7.994 -1.259 RESID 113 (T): N 111.002 111.002 118.700 -7.698 RESID 113 (T): HA 4.238 4.238 4.118 0.120 RESID 113 (T): C 174.123 174.123 173.820 0.303 RESID 113 (T): CA 62.468 62.468 64.587 -2.119 RESID 113 (T): CB 70.502 70.502 69.032 1.470 RESID 113 (T): H 8.898 8.898 7.790 1.108 RESID 114 (C): N 119.522 119.522 125.277 -5.755 RESID 114 (C): HA 4.515 4.515 5.580 -1.065 RESID 114 (C): C 172.669 172.669 173.252 -0.583 RESID 114 (C): CA 59.617 59.617 57.707 1.910 RESID 114 (C): CB 29.545 29.545 31.442 -1.897 RESID 114 (C): H 7.936 7.936 8.178 -0.242 RESID 115 (Q): N 129.342 129.342 121.984 7.358 RESID 115 (Q): HA 4.628 4.628 4.790 -0.162 RESID 115 (Q): C 175.456 175.456 175.641 -0.185 RESID 115 (Q): CA 54.242 54.242 54.265 -0.023 RESID 115 (Q): CB 31.176 31.176 32.264 -1.088 RESID 115 (Q): H 7.963 7.963 8.413 -0.450 RESID 116 (G): N 112.311 112.311 108.623 3.688 RESID 116 (G): C 171.907 171.907 172.205 -0.298 RESID 116 (G): CA 44.217 44.217 44.953 -0.736 RESID 116 (G): H 8.591 8.591 8.257 0.334 RESID 117 (V): N 110.113 110.113 119.884 -9.771 RESID 117 (V): HA 4.138 4.138 4.273 -0.135 RESID 117 (V): C 171.857 171.857 173.521 -1.664 RESID 117 (V): CA 57.957 57.957 58.456 -0.499 RESID 117 (V): CB 32.549 32.549 35.030 -2.481 RESID 117 (V): H 7.745 7.745 7.806 -0.061 RESID 118 (P): HA 4.496 4.496 3.979 0.517 RESID 118 (P): CA 61.490 61.490 62.350 -0.860 RESID 118 (P): CB 29.760 29.760 30.857 -1.097 RESID 119 (P): HA 4.376 4.376 4.100 0.276 RESID 119 (P): C 176.006 176.006 176.389 -0.383 RESID 119 (P): CA 64.156 64.156 63.678 0.478 RESID 119 (P): CB 34.035 34.035 32.430 1.605 RESID 120 (N): N 124.472 124.472 119.527 4.945 RESID 120 (N): HA 4.904 4.904 4.496 0.408 RESID 120 (N): C 172.963 172.963 173.840 -0.877 RESID 120 (N): CA 53.115 53.115 52.351 0.764 RESID 120 (N): CB 39.227 39.227 38.427 0.800 RESID 120 (N): H 8.414 8.414 7.664 0.750 RESID 121 (H): N 120.276 120.276 121.468 -1.192 RESID 121 (H): HA 4.427 4.427 5.118 -0.691 RESID 121 (H): C 174.788 174.788 174.366 0.422 RESID 121 (H): CA 55.700 55.700 53.220 2.480 RESID 121 (H): CB 30.708 30.708 31.329 -0.621 RESID 121 (H): H 8.591 8.591 7.720 0.871 RESID 122 (I): N 120.474 120.474 124.059 -3.585 RESID 122 (I): HA 4.345 4.345 4.431 -0.086 RESID 122 (I): C 174.718 174.718 173.984 0.734 RESID 122 (I): CA 58.130 58.130 56.723 1.407 RESID 122 (I): CB 39.770 39.770 37.002 2.768 RESID 122 (I): H 8.883 8.883 9.136 -0.253 RESID 123 (P): HA 4.496 4.496 4.926 -0.430 RESID 123 (P): C 177.104 177.104 176.483 0.621 RESID 123 (P): CA 62.607 62.607 61.860 0.747 RESID 123 (P): CB 32.529 32.529 32.192 0.337 RESID 124 (G): N 111.030 111.030 112.467 -1.437 RESID 124 (G): C 173.906 173.906 173.345 0.561 RESID 124 (G): CA 43.117 43.117 44.385 -1.268 RESID 124 (G): H 8.553 8.553 8.701 -0.148 RESID 125 (V): N 121.916 121.916 121.656 0.260 RESID 125 (V): HA 3.920 3.920 3.904 0.016 RESID 125 (V): C 176.148 176.148 174.745 1.403 RESID 125 (V): CA 63.638 63.638 62.238 1.400 RESID 125 (V): CB 32.118 32.118 32.630 -0.512 RESID 125 (V): H 8.493 8.493 8.112 0.381 RESID 126 (A): N 127.872 127.872 128.817 -0.945 RESID 126 (A): HA 4.490 4.490 4.542 -0.052 RESID 126 (A): C 179.447 179.447 177.071 2.376 RESID 126 (A): CA 52.669 52.669 50.791 1.878 RESID 126 (A): CB 20.628 20.628 20.511 0.117 RESID 126 (A): H 8.835 8.835 8.148 0.687 RESID 127 (W): N 121.928 121.928 123.727 -1.799 RESID 127 (W): HA 5.113 5.113 4.917 0.196 RESID 127 (W): C 174.684 174.684 175.174 -0.490 RESID 127 (W): CA 55.629 55.629 56.369 -0.740 RESID 127 (W): CB 28.154 28.154 30.453 -2.299 RESID 127 (W): H 8.555 8.555 8.917 -0.362 RESID 128 (G): N 103.981 103.981 105.703 -1.722 RESID 128 (G): C 171.694 171.694 172.386 -0.692 RESID 128 (G): CA 45.689 45.689 44.807 0.882 RESID 128 (G): H 7.280 7.280 7.623 -0.343 RESID 129 (V): N 119.078 119.078 120.805 -1.727 RESID 129 (V): HA 4.343 4.343 4.415 -0.072 RESID 129 (V): C 173.255 173.255 174.706 -1.451 RESID 129 (V): CA 60.661 60.661 60.958 -0.297 RESID 129 (V): CB 35.551 35.551 33.996 1.555 RESID 129 (V): H 8.274 8.274 8.313 -0.039 RESID 130 (F): N 122.633 122.633 127.451 -4.818 RESID 130 (F): HA 5.544 5.544 5.427 0.117 RESID 130 (F): C 175.771 175.771 175.820 -0.049 RESID 130 (F): CA 57.176 57.176 57.609 -0.433 RESID 130 (F): CB 40.670 40.670 40.822 -0.152 RESID 130 (F): H 8.464 8.464 8.774 -0.310 N HA C CA CB H RESID 3 (A): 0.717 -0.258 1.746 1.225 -0.465 0.118 RESID 4 (K): -3.044 -0.329 0.917 0.255 -1.109 -0.333 RESID 5 (N): -6.349 -0.163 0.937 -0.517 -0.284 -0.253 RESID 6 (Y): -2.346 0.197 -0.735 -1.559 -0.494 -0.396 RESID 7 (M): 2.457 -0.051 0.915 0.520 0.400 0.000 RESID 8 (D): -4.142 -0.120 0.395 0.726 0.093 -0.333 RESID 9 (K): 1.425 0.300 0.543 -0.178 2.177 -0.149 RESID 10 (G): 0.163 ----- 0.567 0.916 ----- 0.314 RESID 11 (T): -3.168 0.108 -0.119 -0.518 1.336 0.170 RESID 12 (S): -4.272 0.177 0.256 -1.765 0.458 -0.113 RESID 13 (S): 1.468 -0.038 0.956 0.746 -1.963 0.341 RESID 14 (S): -2.438 -0.006 -0.030 0.437 1.659 -0.296 RESID 15 (T): -2.721 0.090 0.560 -1.376 0.069 -0.328 RESID 16 (V): 1.805 -0.288 1.242 2.064 -1.796 0.825 RESID 17 (V): -1.274 -0.049 1.147 0.820 2.019 -0.176 RESID 18 (K): -0.771 0.191 0.081 -0.484 0.212 0.472 RESID 19 (D): -2.878 -0.255 0.652 0.243 -0.505 -0.186 RESID 20 (G): -3.706 ----- 0.211 -0.267 ----- -0.292 RESID 21 (K): -1.620 0.015 1.720 0.232 2.427 -0.144 RESID 22 (T): -2.730 0.003 1.361 0.111 -0.220 0.436 RESID 24 (S): ----- 0.208 -0.382 -1.514 0.157 ----- RESID 25 (A): 3.670 -0.164 0.962 0.612 -0.828 0.499 RESID 26 (S): -2.125 -0.017 -0.299 -0.432 0.134 -0.582 RESID 27 (T): 0.145 -0.060 -0.839 -0.422 -0.035 0.313 RESID 28 (P): ----- 0.073 0.546 -0.098 0.468 ----- RESID 29 (A): 4.273 0.213 0.521 -0.209 1.279 0.788 RESID 30 (T): 0.017 -0.094 0.106 -1.064 2.159 -0.161 RESID 31 (R): 1.596 0.017 -0.643 -2.463 -0.086 0.060 RESID 32 (P): ----- 0.051 0.959 0.010 1.182 ----- RESID 33 (V): -5.426 -0.154 1.008 0.971 -0.149 0.464 RESID 34 (T): -3.772 -0.153 -0.321 0.609 0.317 -0.380 RESID 35 (G): 0.587 ----- -0.444 0.124 ----- 0.170 RESID 36 (S): -0.046 -0.120 -0.396 0.576 0.994 -0.030 RESID 37 (W): -0.023 -0.314 -0.017 1.423 0.391 0.627 RESID 38 (K): 0.513 -0.225 -1.926 0.698 1.209 -0.352 RESID 39 (K): -1.357 0.046 0.760 -0.750 0.334 -0.273 RESID 40 (N): -2.511 0.181 0.973 -1.440 0.358 -0.604 RESID 41 (Q): -0.749 0.030 0.032 -0.060 -0.213 0.181 RESID 42 (Y): 1.977 0.045 -0.162 -0.569 0.003 -0.203 RESID 43 (G): -2.541 ----- -1.147 -0.290 ----- 0.298 RESID 44 (T): 3.769 -0.491 0.438 -0.950 -1.828 -0.336 RESID 45 (W): 2.212 0.170 -0.185 -0.015 0.530 -0.845 RESID 46 (Y): 2.372 0.317 0.010 1.222 1.985 0.703 RESID 47 (K): -0.090 -0.003 -1.362 0.854 -0.289 -0.320 RESID 48 (P): ----- 0.071 0.663 0.024 0.429 ----- RESID 49 (E): 2.926 -0.397 -3.526 1.563 0.524 -0.453 RESID 50 (N): -2.686 -0.103 -0.085 -1.113 0.069 -0.401 RESID 51 (A): -2.215 -0.009 -1.772 0.759 -2.636 -1.209 RESID 52 (T): -2.375 0.339 -0.053 0.409 0.757 -0.425 RESID 53 (F): -0.934 -0.013 -0.192 -0.188 0.890 0.231 RESID 54 (V): -1.504 0.075 1.727 -0.528 -0.111 -0.307 RESID 55 (N): 0.382 -0.090 1.055 1.173 -1.039 0.524 RESID 56 (G): 1.256 ----- -0.656 -1.149 ----- 0.229 RESID 57 (N): -4.140 -0.254 -0.250 0.055 -1.545 -0.159 RESID 58 (Q): 2.370 0.234 -0.417 -0.495 0.484 -0.101 RESID 59 (P): ----- 0.203 0.406 -0.642 0.769 ----- RESID 60 (I): -6.024 0.040 -0.037 0.542 2.571 -0.952 RESID 61 (V): 3.214 -0.775 0.133 2.888 -0.548 -0.062 RESID 62 (T): 0.751 0.160 0.804 1.199 -0.552 -1.074 RESID 63 (R): -0.856 0.040 0.327 -0.699 0.671 0.267 RESID 64 (I): -3.194 0.487 2.297 -1.687 0.300 0.034 RESID 65 (G): 0.059 ----- 0.515 1.805 ----- 0.632 RESID 66 (S): 0.302 0.042 -1.277 0.741 -1.465 -0.190 RESID 67 (P): ----- -1.049 -4.003 -2.116 -5.199 ----- RESID 68 (F): -7.272 0.058 1.790 -1.152 2.038 -0.310 RESID 69 (L): -2.385 -0.299 -1.789 -0.868 -0.690 -0.539 RESID 70 (N): -4.222 0.130 1.090 -0.720 0.647 -0.699 RESID 71 (A): 0.210 0.074 -1.183 1.030 -0.617 -0.101 RESID 72 (P): ----- 0.110 0.733 -0.624 0.290 ----- RESID 73 (V): -2.764 -0.542 0.827 2.775 -2.162 0.240 RESID 74 (G): 3.297 ----- 0.109 -0.061 ----- 0.004 RESID 75 (G): -3.240 ----- 1.147 -0.958 ----- -0.833 RESID 76 (N): -3.658 0.272 1.357 -0.073 -1.707 0.433 RESID 77 (L): 0.279 -0.095 -0.195 1.023 -0.684 1.141 RESID 78 (P): ----- -0.185 1.696 0.493 -0.121 ----- RESID 79 (A): 3.481 0.232 1.848 0.593 -0.718 0.473 RESID 80 (G): 0.330 ----- -0.393 1.238 ----- -0.601 RESID 81 (A): -1.408 -0.319 -0.426 1.185 0.967 -0.000 RESID 82 (T): -5.616 0.353 1.164 0.033 1.667 -0.291 RESID 83 (I): -1.180 -0.089 -0.227 -0.366 1.034 0.383 RESID 84 (V): 0.436 0.271 0.797 1.176 -1.526 -0.635 RESID 85 (Y): 1.747 0.516 0.686 0.380 1.873 0.012 RESID 86 (D): -5.372 0.461 2.721 0.834 -0.062 -0.030 RESID 87 (E): 4.792 0.002 -0.691 0.362 1.885 0.185 RESID 88 (V): -3.818 0.908 0.878 -0.726 1.384 -0.415 RESID 89 (C): -6.365 0.137 0.661 0.090 1.362 -0.263 RESID 90 (I): -0.944 0.684 1.739 0.658 2.156 0.331 RESID 91 (Q): -2.772 -0.269 1.526 1.894 -0.644 0.452 RESID 92 (A): 0.255 0.396 1.044 -0.288 0.102 0.813 RESID 93 (G): -5.924 ----- 1.371 1.237 ----- 1.239 RESID 94 (H): -1.114 -0.300 1.036 0.368 -2.317 -0.076 RESID 95 (I): -1.924 0.823 0.934 0.932 -1.364 0.242 RESID 96 (W): -1.927 -0.244 -0.596 -0.528 0.074 0.562 RESID 97 (I): -7.065 0.390 -0.219 -0.107 0.489 -0.247 RESID 98 (G): -4.586 ----- -0.597 1.360 ----- -0.104 RESID 99 (Y): -5.216 -0.023 -0.586 1.327 -0.673 -0.266 RESID 100 (N): -2.292 -0.025 0.519 -0.360 -1.609 0.149 RESID 101 (A): -0.089 -0.132 0.135 0.055 0.475 0.017 RESID 102 (Y): 2.929 0.078 0.508 -0.139 -0.191 -0.101 RESID 103 (N): -0.315 -0.144 0.069 0.128 -0.665 0.056 RESID 104 (G): -2.095 ----- 0.656 -0.468 ----- -0.026 RESID 105 (N): -0.666 0.023 -0.289 0.627 -0.850 -0.014 RESID 106 (R): -3.624 -0.045 -0.535 -0.405 0.885 0.007 RESID 107 (V): 3.150 0.230 -1.697 0.564 0.651 0.310 RESID 108 (Y): -4.163 -0.138 -0.099 0.328 1.568 -0.361 RESID 109 (C): 1.684 0.336 -1.781 -1.578 -1.305 0.624 RESID 110 (P): ----- 0.855 -1.608 -1.588 -1.549 ----- RESID 111 (V): -2.933 0.844 -0.753 -4.029 3.269 0.883 RESID 112 (R): -4.577 -1.532 0.389 0.533 -1.262 -1.259 RESID 113 (T): -7.698 0.120 0.303 -2.119 1.470 1.108 RESID 114 (C): -5.755 -1.065 -0.583 1.910 -1.897 -0.242 RESID 115 (Q): 7.358 -0.162 -0.185 -0.023 -1.088 -0.450 RESID 116 (G): 3.688 ----- -0.298 -0.736 ----- 0.334 RESID 117 (V): -9.771 -0.135 -1.664 -0.499 -2.481 -0.061 RESID 118 (P): ----- 0.517 ----- -0.860 -1.097 ----- RESID 119 (P): ----- 0.276 -0.383 0.478 1.605 ----- RESID 120 (N): 4.945 0.408 -0.877 0.764 0.800 0.750 RESID 121 (H): -1.192 -0.691 0.422 2.480 -0.621 0.871 RESID 122 (I): -3.585 -0.086 0.734 1.407 2.768 -0.253 RESID 123 (P): ----- -0.430 0.621 0.747 0.337 ----- RESID 124 (G): -1.437 ----- 0.561 -1.268 ----- -0.148 RESID 125 (V): 0.260 0.016 1.403 1.400 -0.512 0.381 RESID 126 (A): -0.945 -0.052 2.376 1.878 0.117 0.687 RESID 127 (W): -1.799 0.196 -0.490 -0.740 -2.299 -0.362 RESID 128 (G): -1.722 ----- -0.692 0.882 ----- -0.343 RESID 129 (V): -1.727 -0.072 -1.451 -0.297 1.555 -0.039 RESID 130 (F): -4.818 0.117 -0.049 -0.433 -0.152 -0.310 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 115 Average Difference: 1.259 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 143 Average Difference: -0.030 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 127 Average Difference: -0.163 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 128 Average Difference: -0.089 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 113 Average Difference: -0.068 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 115 Average Difference: 0.004 +/- 0.479 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.929 -0.163 RESID 2 (N): C 174.930 174.930 173.835 1.095 RESID 2 (N): CA 53.209 53.209 53.261 -0.052 RESID 2 (N): CB 39.213 39.213 37.850 1.363 RESID 3 (A): N 124.643 124.643 125.061 -0.418 RESID 3 (A): HA 4.264 4.264 4.435 -0.171 RESID 3 (A): C 177.790 177.790 175.556 2.234 RESID 3 (A): CA 52.837 52.837 51.983 0.854 RESID 3 (A): CB 19.240 19.240 20.793 -1.553 RESID 3 (A): H 8.386 8.386 7.809 0.577 RESID 4 (K): N 120.203 120.203 123.427 -3.224 RESID 4 (K): HA 4.223 4.223 4.388 -0.165 RESID 4 (K): C 176.230 176.230 176.991 -0.761 RESID 4 (K): CA 56.534 56.534 55.646 0.888 RESID 4 (K): CB 32.811 32.811 32.542 0.269 RESID 4 (K): H 8.300 8.300 8.510 -0.210 RESID 5 (N): N 119.229 119.229 121.996 -2.767 RESID 5 (N): HA 4.668 4.668 4.490 0.178 RESID 5 (N): C 175.033 175.033 174.469 0.564 RESID 5 (N): CA 53.125 53.125 53.398 -0.273 RESID 5 (N): CB 38.777 38.777 38.830 -0.053 RESID 5 (N): H 8.320 8.320 8.850 -0.530 RESID 6 (Y): N 120.593 120.593 123.935 -3.342 RESID 6 (Y): HA 4.510 4.510 4.495 0.015 RESID 6 (Y): C 175.554 175.554 175.057 0.497 RESID 6 (Y): CA 58.213 58.213 58.454 -0.241 RESID 6 (Y): CB 38.601 38.601 38.282 0.319 RESID 6 (Y): H 8.087 8.087 8.588 -0.501 RESID 7 (M): N 121.477 121.477 126.662 -5.185 RESID 7 (M): HA 4.391 4.391 4.682 -0.291 RESID 7 (M): C 175.609 175.609 173.936 1.673 RESID 7 (M): CA 55.494 55.494 55.371 0.123 RESID 7 (M): CB 32.970 32.970 33.462 -0.492 RESID 7 (M): H 8.121 8.121 8.184 -0.063 RESID 8 (D): N 121.704 121.704 123.242 -1.538 RESID 8 (D): HA 4.555 4.555 4.725 -0.170 RESID 8 (D): C 176.344 176.344 173.932 2.412 RESID 8 (D): CA 54.471 54.471 54.326 0.145 RESID 8 (D): CB 41.322 41.322 41.577 -0.255 RESID 8 (D): H 8.189 8.189 8.119 0.070 RESID 9 (K): N 122.168 122.168 122.816 -0.648 RESID 9 (K): HA 4.307 4.307 4.363 -0.056 RESID 9 (K): C 177.267 177.267 174.762 2.505 RESID 9 (K): CA 56.622 56.622 56.491 0.131 RESID 9 (K): CB 32.765 32.765 33.549 -0.784 RESID 9 (K): H 8.335 8.335 8.029 0.306 RESID 10 (G): N 109.505 109.505 110.869 -1.364 RESID 10 (G): C 174.568 174.568 174.455 0.113 RESID 10 (G): CA 45.583 45.583 44.937 0.646 RESID 10 (G): H 8.497 8.497 8.089 0.408 RESID 11 (T): N 113.312 113.312 117.756 -4.444 RESID 11 (T): HA 4.396 4.396 4.526 -0.130 RESID 11 (T): C 174.719 174.719 174.603 0.116 RESID 11 (T): CA 61.779 61.779 61.805 -0.026 RESID 11 (T): CB 69.963 69.963 69.191 0.772 RESID 11 (T): H 8.081 8.081 8.307 -0.226 RESID 12 (S): N 118.272 118.272 117.369 0.903 RESID 12 (S): HA 4.499 4.499 4.575 -0.076 RESID 12 (S): C 174.766 174.766 173.994 0.772 RESID 12 (S): CA 58.432 58.432 59.013 -0.581 RESID 12 (S): CB 63.986 63.986 64.045 -0.059 RESID 12 (S): H 8.413 8.413 8.471 -0.058 RESID 13 (S): N 118.106 118.106 117.022 1.084 RESID 13 (S): HA 4.518 4.518 4.580 -0.062 RESID 13 (S): C 174.674 174.674 173.533 1.141 RESID 13 (S): CA 58.607 58.607 57.420 1.187 RESID 13 (S): CB 63.869 63.869 64.047 -0.178 RESID 13 (S): H 8.414 8.414 8.069 0.345 RESID 14 (S): N 117.724 117.724 123.760 -6.036 RESID 14 (S): HA 4.535 4.535 4.540 -0.005 RESID 14 (S): C 174.743 174.743 174.105 0.638 RESID 14 (S): CA 58.630 58.630 58.354 0.276 RESID 14 (S): CB 63.798 63.798 63.031 0.767 RESID 14 (S): H 8.379 8.379 8.770 -0.391 RESID 15 (T): N 116.549 116.549 117.384 -0.835 RESID 15 (T): HA 4.336 4.336 4.175 0.161 RESID 15 (T): C 174.310 174.310 174.751 -0.441 RESID 15 (T): CA 62.161 62.161 62.410 -0.249 RESID 15 (T): CB 69.603 69.603 69.256 0.347 RESID 15 (T): H 8.195 8.195 8.032 0.163 RESID 16 (V): N 123.406 123.406 119.726 3.680 RESID 16 (V): HA 4.102 4.102 3.939 0.163 RESID 16 (V): C 175.934 175.934 175.929 0.005 RESID 16 (V): CA 62.512 62.512 63.973 -1.461 RESID 16 (V): CB 32.738 32.738 31.883 0.855 RESID 16 (V): H 8.121 8.121 8.355 -0.234 RESID 17 (V): N 125.445 125.445 117.954 7.491 RESID 17 (V): HA 4.085 4.085 3.868 0.217 RESID 17 (V): C 176.102 176.102 175.193 0.909 RESID 17 (V): CA 62.279 62.279 62.114 0.165 RESID 17 (V): CB 32.677 32.677 31.194 1.483 RESID 17 (V): H 8.293 8.293 7.653 0.640 RESID 18 (K): N 126.281 126.281 126.087 0.194 RESID 18 (K): HA 4.342 4.342 4.361 -0.019 RESID 18 (K): C 176.138 176.138 175.345 0.793 RESID 18 (K): CA 56.205 56.205 56.421 -0.216 RESID 18 (K): CB 33.146 33.146 31.175 1.971 RESID 18 (K): H 8.478 8.478 8.410 0.068 RESID 19 (D): N 121.904 121.904 122.829 -0.925 RESID 19 (D): HA 4.564 4.564 4.754 -0.190 RESID 19 (D): C 176.698 176.698 175.615 1.083 RESID 19 (D): CA 54.385 54.385 54.156 0.229 RESID 19 (D): CB 41.223 41.223 43.045 -1.823 RESID 19 (D): H 8.379 8.379 7.936 0.443 RESID 20 (G): N 109.177 109.177 110.718 -1.541 RESID 20 (G): C 174.374 174.374 174.993 -0.619 RESID 20 (G): CA 45.638 45.638 46.004 -0.366 RESID 20 (G): H 8.390 8.390 8.527 -0.137 RESID 21 (K): N 120.814 120.814 121.408 -0.594 RESID 21 (K): HA 4.389 4.389 4.663 -0.274 RESID 21 (K): C 177.041 177.041 175.761 1.280 RESID 21 (K): CA 56.576 56.576 56.337 0.239 RESID 21 (K): CB 33.090 33.090 32.652 0.438 RESID 21 (K): H 8.229 8.229 7.829 0.400 RESID 22 (T): N 115.105 115.105 116.525 -1.420 RESID 22 (T): HA 4.393 4.393 4.460 -0.067 RESID 22 (T): C 174.607 174.607 174.804 -0.197 RESID 22 (T): CA 61.880 61.880 63.025 -1.145 RESID 22 (T): CB 69.736 69.736 69.713 0.022 RESID 22 (T): H 8.237 8.237 9.044 -0.807 RESID 24 (S): HA 4.486 4.486 4.529 -0.043 RESID 24 (S): C 174.299 174.299 174.363 -0.064 RESID 24 (S): CA 58.547 58.547 58.573 -0.026 RESID 24 (S): CB 63.787 63.787 63.554 0.232 RESID 25 (A): N 125.891 125.891 130.347 -4.456 RESID 25 (A): HA 4.376 4.376 3.901 0.475 RESID 25 (A): C 177.660 177.660 176.430 1.230 RESID 25 (A): CA 52.629 52.629 53.492 -0.863 RESID 25 (A): CB 19.291 19.291 17.538 1.752 RESID 25 (A): H 8.328 8.328 8.825 -0.497 RESID 26 (S): N 115.155 115.155 115.462 -0.307 RESID 26 (S): HA 4.486 4.486 4.643 -0.157 RESID 26 (S): C 174.291 174.291 173.176 1.115 RESID 26 (S): CA 58.237 58.237 57.798 0.438 RESID 26 (S): CB 63.917 63.917 64.842 -0.925 RESID 26 (S): H 8.267 8.267 8.055 0.212 RESID 27 (T): N 118.324 118.324 119.546 -1.222 RESID 27 (T): HA 4.627 4.627 4.857 -0.230 RESID 27 (T): C 172.782 172.782 173.771 -0.989 RESID 27 (T): CA 59.748 59.748 59.188 0.560 RESID 27 (T): CB 69.702 69.702 68.109 1.594 RESID 27 (T): H 8.164 8.164 8.360 -0.196 RESID 28 (P): HA 4.403 4.403 4.286 0.117 RESID 28 (P): C 176.630 176.630 177.742 -1.112 RESID 28 (P): CA 63.250 63.250 63.577 -0.327 RESID 28 (P): CB 32.165 32.165 32.172 -0.007 RESID 29 (A): N 124.263 124.263 118.992 5.271 RESID 29 (A): HA 4.349 4.349 3.996 0.353 RESID 29 (A): C 177.974 177.974 177.203 0.771 RESID 29 (A): CA 52.655 52.655 53.374 -0.719 RESID 29 (A): CB 19.277 19.277 17.276 2.001 RESID 29 (A): H 8.432 8.432 8.345 0.087 RESID 30 (T): N 113.368 113.368 107.489 5.879 RESID 30 (T): HA 4.281 4.281 3.761 0.520 RESID 30 (T): C 174.257 174.257 175.192 -0.935 RESID 30 (T): CA 61.656 61.656 63.466 -1.810 RESID 30 (T): CB 69.801 69.801 67.517 2.284 RESID 30 (T): H 8.106 8.106 8.244 -0.138 RESID 31 (R): N 124.700 124.700 120.081 4.619 RESID 31 (R): HA 4.650 4.650 4.419 0.231 RESID 31 (R): C 174.094 174.094 174.656 -0.562 RESID 31 (R): CA 54.051 54.051 59.849 -5.798 RESID 31 (R): CB 30.374 30.374 29.543 0.831 RESID 31 (R): H 8.318 8.318 8.122 0.196 RESID 32 (P): HA 4.499 4.499 4.660 -0.161 RESID 32 (P): C 177.065 177.065 176.190 0.875 RESID 32 (P): CA 63.060 63.060 62.388 0.672 RESID 32 (P): CB 32.157 32.157 32.482 -0.325 RESID 33 (V): N 120.890 120.890 122.638 -1.748 RESID 33 (V): HA 4.208 4.208 4.057 0.151 RESID 33 (V): C 176.668 176.668 176.232 0.436 RESID 33 (V): CA 62.608 62.608 63.866 -1.258 RESID 33 (V): CB 32.747 32.747 32.114 0.633 RESID 33 (V): H 8.447 8.447 8.838 -0.391 RESID 34 (T): N 116.709 116.709 113.725 2.984 RESID 34 (T): HA 4.377 4.377 4.397 -0.021 RESID 34 (T): C 174.791 174.791 175.128 -0.337 RESID 34 (T): CA 61.700 61.700 61.521 0.179 RESID 34 (T): CB 69.697 69.697 67.015 2.682 RESID 34 (T): H 8.221 8.221 7.993 0.228 RESID 35 (G): N 111.182 111.182 114.967 -3.785 RESID 35 (G): C 173.940 173.940 174.634 -0.694 RESID 35 (G): CA 45.656 45.656 46.629 -0.973 RESID 35 (G): H 8.376 8.376 8.229 0.147 RESID 36 (S): N 116.779 116.779 119.808 -3.029 RESID 36 (S): HA 4.456 4.456 4.617 -0.161 RESID 36 (S): C 173.880 173.880 173.555 0.325 RESID 36 (S): CA 58.255 58.255 58.478 -0.223 RESID 36 (S): CB 64.195 64.195 63.623 0.572 RESID 36 (S): H 8.456 8.456 8.389 0.068 RESID 37 (W): N 121.744 121.744 123.440 -1.696 RESID 37 (W): HA 4.528 4.528 5.042 -0.514 RESID 37 (W): C 176.500 176.500 176.003 0.497 RESID 37 (W): CA 58.090 58.090 57.295 0.795 RESID 37 (W): CB 31.007 31.007 30.482 0.525 RESID 37 (W): H 8.171 8.171 8.265 -0.094 RESID 38 (K): N 123.158 123.158 122.599 0.559 RESID 38 (K): HA 4.626 4.626 4.899 -0.273 RESID 38 (K): C 172.839 172.839 174.788 -1.949 RESID 38 (K): CA 55.156 55.156 53.659 1.497 RESID 38 (K): CB 36.656 36.656 36.750 -0.094 RESID 38 (K): H 8.736 8.736 8.973 -0.237 RESID 39 (K): N 121.526 121.526 124.761 -3.235 RESID 39 (K): HA 4.740 4.740 4.450 0.290 RESID 39 (K): C 177.510 177.510 176.047 1.463 RESID 39 (K): CA 54.316 54.316 55.403 -1.087 RESID 39 (K): CB 33.357 33.357 32.647 0.710 RESID 39 (K): H 8.123 8.123 8.496 -0.373 RESID 40 (N): N 123.988 123.988 124.626 -0.638 RESID 40 (N): HA 5.056 5.056 4.790 0.266 RESID 40 (N): C 177.524 177.524 176.730 0.794 RESID 40 (N): CA 50.840 50.840 52.901 -2.061 RESID 40 (N): CB 39.156 39.156 40.150 -0.994 RESID 40 (N): H 8.583 8.583 9.223 -0.640 RESID 41 (Q): N 116.529 116.529 120.223 -3.694 RESID 41 (Q): HA 4.060 4.060 4.177 -0.117 RESID 41 (Q): C 175.829 175.829 175.336 0.493 RESID 41 (Q): CA 57.761 57.761 57.369 0.392 RESID 41 (Q): CB 27.947 27.947 27.786 0.161 RESID 41 (Q): H 8.856 8.856 8.935 -0.079 RESID 42 (Y): N 119.255 119.255 117.298 1.957 RESID 42 (Y): HA 4.651 4.651 4.590 0.061 RESID 42 (Y): C 175.782 175.782 176.139 -0.357 RESID 42 (Y): CA 57.120 57.120 58.051 -0.931 RESID 42 (Y): CB 38.118 38.118 38.175 -0.057 RESID 42 (Y): H 7.604 7.604 7.550 0.054 RESID 43 (G): N 106.354 106.354 107.428 -1.074 RESID 43 (G): C 173.297 173.297 173.491 -0.194 RESID 43 (G): CA 45.163 45.163 45.284 -0.121 RESID 43 (G): H 7.993 7.993 7.959 0.034 RESID 44 (T): N 120.062 120.062 115.329 4.733 RESID 44 (T): HA 4.176 4.176 4.311 -0.135 RESID 44 (T): C 173.969 173.969 173.752 0.217 RESID 44 (T): CA 62.132 62.132 62.244 -0.112 RESID 44 (T): CB 68.989 68.989 69.821 -0.832 RESID 44 (T): H 7.781 7.781 7.348 0.433 RESID 45 (W): N 129.666 129.666 126.822 2.844 RESID 45 (W): HA 5.676 5.676 5.302 0.374 RESID 45 (W): C 175.999 175.999 176.249 -0.250 RESID 45 (W): CA 56.606 56.606 56.745 -0.139 RESID 45 (W): CB 30.641 30.641 30.004 0.637 RESID 45 (W): H 8.041 8.041 8.688 -0.647 RESID 46 (Y): N 122.938 122.938 119.937 3.001 RESID 46 (Y): HA 6.338 6.338 6.160 0.178 RESID 46 (Y): C 173.663 173.663 173.406 0.257 RESID 46 (Y): CA 56.307 56.307 55.113 1.194 RESID 46 (Y): CB 44.125 44.125 42.515 1.610 RESID 46 (Y): H 10.329 10.329 9.654 0.675 RESID 47 (K): N 118.986 118.986 118.035 0.951 RESID 47 (K): HA 4.771 4.771 4.676 0.095 RESID 47 (K): C 172.462 172.462 173.595 -1.133 RESID 47 (K): CA 53.712 53.712 53.082 0.630 RESID 47 (K): CB 34.118 34.118 34.848 -0.730 RESID 47 (K): H 8.923 8.923 9.275 -0.352 RESID 48 (P): HA 4.802 4.802 4.978 -0.176 RESID 48 (P): C 176.747 176.747 175.903 0.844 RESID 48 (P): CA 62.665 62.665 62.800 -0.135 RESID 48 (P): CB 32.039 32.039 32.053 -0.014 RESID 49 (E): N 125.285 125.285 124.092 1.193 RESID 49 (E): HA 3.988 3.988 4.455 -0.467 RESID 49 (E): C 170.927 170.927 174.411 -3.484 RESID 49 (E): CA 57.870 57.870 55.655 2.215 RESID 49 (E): CB 33.230 33.230 32.741 0.489 RESID 49 (E): H 7.771 7.771 8.737 -0.966 RESID 50 (N): N 122.328 122.328 124.485 -2.157 RESID 50 (N): HA 5.398 5.398 5.386 0.012 RESID 50 (N): C 173.648 173.648 173.794 -0.146 RESID 50 (N): CA 51.686 51.686 52.627 -0.941 RESID 50 (N): CB 39.646 39.646 39.408 0.238 RESID 50 (N): H 8.148 8.148 8.532 -0.384 RESID 51 (A): N 126.527 126.527 128.926 -2.399 RESID 51 (A): HA 4.453 4.453 4.492 -0.039 RESID 51 (A): C 172.872 172.872 174.426 -1.554 RESID 51 (A): CA 51.597 51.597 51.106 0.491 RESID 51 (A): CB 19.670 19.670 22.354 -2.684 RESID 51 (A): H 7.085 7.085 7.603 -0.518 RESID 52 (T): N 112.831 112.831 114.520 -1.689 RESID 52 (T): HA 5.167 5.167 5.000 0.167 RESID 52 (T): C 172.852 172.852 172.791 0.061 RESID 52 (T): CA 62.232 62.232 61.355 0.876 RESID 52 (T): CB 71.068 71.068 71.097 -0.029 RESID 52 (T): H 8.036 8.036 8.596 -0.560 RESID 53 (F): N 127.883 127.883 125.879 2.004 RESID 53 (F): HA 5.323 5.323 5.197 0.126 RESID 53 (F): C 172.928 172.928 172.844 0.084 RESID 53 (F): CA 55.275 55.275 55.947 -0.672 RESID 53 (F): CB 43.205 43.205 42.840 0.366 RESID 53 (F): H 9.714 9.714 9.450 0.264 RESID 54 (V): N 127.284 127.284 127.681 -0.397 RESID 54 (V): HA 4.320 4.320 4.261 0.059 RESID 54 (V): C 175.842 175.842 174.085 1.757 RESID 54 (V): CA 60.152 60.152 60.046 0.106 RESID 54 (V): CB 31.738 31.738 31.684 0.054 RESID 54 (V): H 8.583 8.583 8.805 -0.222 RESID 55 (N): N 125.723 125.723 125.455 0.268 RESID 55 (N): HA 4.160 4.160 4.344 -0.184 RESID 55 (N): C 176.333 176.333 175.110 1.223 RESID 55 (N): CA 53.589 53.589 52.755 0.834 RESID 55 (N): CB 38.645 38.645 39.924 -1.279 RESID 55 (N): H 8.970 8.970 8.290 0.680 RESID 56 (G): N 114.389 114.389 113.647 0.742 RESID 56 (G): C 173.882 173.882 174.798 -0.916 RESID 56 (G): CA 44.676 44.676 45.792 -1.117 RESID 56 (G): H 8.360 8.360 8.746 -0.386 RESID 57 (N): N 115.511 115.511 119.315 -3.804 RESID 57 (N): HA 4.511 4.511 4.614 -0.103 RESID 57 (N): C 174.741 174.741 175.573 -0.832 RESID 57 (N): CA 54.213 54.213 54.632 -0.419 RESID 57 (N): CB 38.629 38.629 39.139 -0.509 RESID 57 (N): H 8.149 8.149 8.546 -0.397 RESID 58 (Q): N 118.128 118.128 118.088 0.040 RESID 58 (Q): HA 4.960 4.960 4.665 0.295 RESID 58 (Q): C 172.603 172.603 173.325 -0.722 RESID 58 (Q): CA 52.633 52.633 53.334 -0.701 RESID 58 (Q): CB 30.568 30.568 29.658 0.910 RESID 58 (Q): H 7.702 7.702 8.165 -0.463 RESID 59 (P): HA 4.940 4.940 4.769 0.171 RESID 59 (P): C 176.506 176.506 176.138 0.368 RESID 59 (P): CA 62.256 62.256 62.714 -0.458 RESID 59 (P): CB 32.660 32.660 32.332 0.328 RESID 60 (I): N 120.974 120.974 124.599 -3.625 RESID 60 (I): HA 4.274 4.274 4.251 0.023 RESID 60 (I): C 175.190 175.190 175.039 0.151 RESID 60 (I): CA 60.687 60.687 60.188 0.499 RESID 60 (I): CB 42.745 42.745 41.306 1.440 RESID 60 (I): H 8.126 8.126 8.859 -0.733 RESID 61 (V): N 128.224 128.224 128.701 -0.477 RESID 61 (V): HA 4.113 4.113 4.446 -0.333 RESID 61 (V): C 175.973 175.973 175.927 0.046 RESID 61 (V): CA 64.276 64.276 61.337 2.938 RESID 61 (V): CB 31.930 31.930 32.215 -0.285 RESID 61 (V): H 8.421 8.421 8.514 -0.093 RESID 62 (T): N 118.454 118.454 121.927 -3.473 RESID 62 (T): HA 5.021 5.021 4.902 0.119 RESID 62 (T): C 174.936 174.936 173.741 1.195 RESID 62 (T): CA 61.286 61.286 60.799 0.487 RESID 62 (T): CB 71.133 71.133 71.266 -0.133 RESID 62 (T): H 7.989 7.989 9.168 -1.179 RESID 63 (R): N 118.225 118.225 118.264 -0.039 RESID 63 (R): HA 5.429 5.429 5.529 -0.100 RESID 63 (R): C 175.607 175.607 175.270 0.337 RESID 63 (R): CA 52.647 52.647 53.126 -0.479 RESID 63 (R): CB 33.603 33.603 33.613 -0.010 RESID 63 (R): H 9.336 9.336 8.934 0.402 RESID 64 (I): N 119.746 119.746 120.246 -0.500 RESID 64 (I): HA 4.465 4.465 4.225 0.240 RESID 64 (I): C 179.206 179.206 176.934 2.272 RESID 64 (I): CA 60.189 60.189 60.851 -0.662 RESID 64 (I): CB 38.248 38.248 39.703 -1.455 RESID 64 (I): H 8.741 8.741 8.096 0.645 RESID 65 (G): N 116.059 116.059 116.072 -0.013 RESID 65 (G): C 174.185 174.185 173.533 0.652 RESID 65 (G): CA 47.671 47.671 45.850 1.821 RESID 65 (G): H 9.316 9.316 9.283 0.033 RESID 66 (S): N 114.840 114.840 114.773 0.067 RESID 66 (S): HA 4.160 4.160 4.050 0.110 RESID 66 (S): C 170.281 170.281 171.216 -0.935 RESID 66 (S): CA 56.207 56.207 55.561 0.646 RESID 66 (S): CB 63.737 63.737 65.170 -1.433 RESID 66 (S): H 7.412 7.412 7.430 -0.018 RESID 67 (P): HA 2.639 2.639 3.733 -1.095 RESID 67 (P): C 170.030 170.030 174.169 -4.139 RESID 67 (P): CA 59.670 59.670 61.505 -1.835 RESID 67 (P): CB 25.910 25.910 31.253 -5.343 RESID 68 (F): N 111.778 111.778 119.124 -7.346 RESID 68 (F): HA 4.493 4.493 4.469 0.024 RESID 68 (F): C 177.055 177.055 175.024 2.031 RESID 68 (F): CA 55.628 55.628 57.328 -1.700 RESID 68 (F): CB 43.358 43.358 41.730 1.628 RESID 68 (F): H 6.610 6.610 6.949 -0.339 RESID 69 (L): N 119.491 119.491 121.281 -1.790 RESID 69 (L): HA 4.313 4.313 4.461 -0.148 RESID 69 (L): C 176.326 176.326 178.214 -1.888 RESID 69 (L): CA 56.231 56.231 57.721 -1.490 RESID 69 (L): CB 40.870 40.870 42.153 -1.283 RESID 69 (L): H 8.388 8.388 8.887 -0.499 RESID 70 (N): N 112.229 112.229 116.430 -4.201 RESID 70 (N): HA 4.842 4.842 4.674 0.168 RESID 70 (N): C 175.620 175.620 174.601 1.019 RESID 70 (N): CA 51.668 51.668 52.705 -1.037 RESID 70 (N): CB 37.653 37.653 37.599 0.054 RESID 70 (N): H 7.675 7.675 8.396 -0.721 RESID 71 (A): N 123.955 123.955 123.925 0.030 RESID 71 (A): HA 4.559 4.559 4.437 0.122 RESID 71 (A): C 174.274 174.274 175.441 -1.167 RESID 71 (A): CA 51.470 51.470 50.715 0.755 RESID 71 (A): CB 17.843 17.843 18.210 -0.367 RESID 71 (A): H 7.152 7.152 7.117 0.035 RESID 72 (P): HA 4.413 4.413 4.236 0.177 RESID 72 (P): C 176.342 176.342 175.823 0.519 RESID 72 (P): CA 63.119 63.119 63.921 -0.802 RESID 72 (P): CB 32.156 32.156 31.591 0.565 RESID 73 (V): N 121.078 121.078 121.868 -0.790 RESID 73 (V): HA 4.284 4.284 4.297 -0.013 RESID 73 (V): C 177.864 177.864 177.853 0.011 RESID 73 (V): CA 63.277 63.277 61.412 1.865 RESID 73 (V): CB 32.724 32.724 33.430 -0.706 RESID 73 (V): H 8.328 8.328 8.090 0.238 RESID 74 (G): N 114.118 114.118 110.367 3.751 RESID 74 (G): C 173.963 173.963 174.418 -0.455 RESID 74 (G): CA 44.785 44.785 44.916 -0.131 RESID 74 (G): H 8.781 8.781 8.817 -0.036 RESID 75 (G): N 107.324 107.324 110.588 -3.264 RESID 75 (G): C 173.460 173.460 172.589 0.871 RESID 75 (G): CA 43.748 43.748 45.013 -1.265 RESID 75 (G): H 7.278 7.278 8.175 -0.897 RESID 76 (N): N 119.682 119.682 123.132 -3.450 RESID 76 (N): HA 5.422 5.422 5.191 0.231 RESID 76 (N): C 175.760 175.760 174.638 1.122 RESID 76 (N): CA 52.277 52.277 52.561 -0.284 RESID 76 (N): CB 39.213 39.213 41.807 -2.594 RESID 76 (N): H 8.797 8.797 8.535 0.262 RESID 77 (L): N 129.545 129.545 128.000 1.545 RESID 77 (L): HA 4.871 4.871 4.935 -0.064 RESID 77 (L): C 174.374 174.374 174.512 -0.138 RESID 77 (L): CA 52.214 52.214 51.283 0.931 RESID 77 (L): CB 43.071 43.071 43.711 -0.640 RESID 77 (L): H 10.083 10.083 9.222 0.861 RESID 78 (P): HA 4.329 4.329 4.482 -0.153 RESID 78 (P): C 177.553 177.553 175.821 1.732 RESID 78 (P): CA 62.581 62.581 62.540 0.041 RESID 78 (P): CB 32.721 32.721 32.486 0.235 RESID 79 (A): N 125.294 125.294 124.144 1.150 RESID 79 (A): HA 4.260 4.260 3.991 0.269 RESID 79 (A): C 179.984 179.984 178.065 1.919 RESID 79 (A): CA 53.178 53.178 52.065 1.113 RESID 79 (A): CB 18.246 18.246 19.516 -1.270 RESID 79 (A): H 8.585 8.585 8.123 0.462 RESID 80 (G): N 110.970 110.970 110.314 0.656 RESID 80 (G): C 173.499 173.499 173.770 -0.271 RESID 80 (G): CA 45.954 45.954 44.848 1.106 RESID 80 (G): H 8.004 8.004 8.601 -0.597 RESID 81 (A): N 122.249 122.249 124.094 -1.845 RESID 81 (A): HA 4.251 4.251 4.550 -0.299 RESID 81 (A): C 175.709 175.709 176.036 -0.327 RESID 81 (A): CA 52.765 52.765 51.780 0.985 RESID 81 (A): CB 20.853 20.853 19.712 1.141 RESID 81 (A): H 7.363 7.363 7.306 0.057 RESID 82 (T): N 114.980 114.980 120.841 -5.861 RESID 82 (T): HA 5.171 5.171 4.561 0.610 RESID 82 (T): C 174.618 174.618 173.624 0.994 RESID 82 (T): CA 62.118 62.118 62.730 -0.612 RESID 82 (T): CB 70.555 70.555 68.945 1.610 RESID 82 (T): H 8.181 8.181 8.480 -0.299 RESID 83 (I): N 127.480 127.480 129.110 -1.630 RESID 83 (I): HA 4.404 4.404 4.362 0.042 RESID 83 (I): C 173.926 173.926 174.132 -0.206 RESID 83 (I): CA 58.339 58.339 58.906 -0.567 RESID 83 (I): CB 42.228 42.228 41.075 1.153 RESID 83 (I): H 9.627 9.627 9.303 0.324 RESID 84 (V): N 128.246 128.246 127.486 0.760 RESID 84 (V): HA 4.673 4.673 4.332 0.341 RESID 84 (V): C 175.501 175.501 174.451 1.050 RESID 84 (V): CA 62.135 62.135 60.537 1.598 RESID 84 (V): CB 31.656 31.656 33.520 -1.864 RESID 84 (V): H 8.059 8.059 8.533 -0.474 RESID 85 (Y): N 126.862 126.862 124.956 1.906 RESID 85 (Y): HA 5.425 5.425 4.876 0.549 RESID 85 (Y): C 174.273 174.273 173.545 0.728 RESID 85 (Y): CA 55.811 55.811 55.504 0.307 RESID 85 (Y): CB 42.276 42.276 40.105 2.171 RESID 85 (Y): H 8.840 8.840 8.734 0.106 RESID 86 (D): N 115.086 115.086 120.537 -5.451 RESID 86 (D): HA 5.468 5.468 4.977 0.491 RESID 86 (D): C 177.943 177.943 175.541 2.402 RESID 86 (D): CA 54.203 54.203 54.162 0.041 RESID 86 (D): CB 43.575 43.575 44.105 -0.530 RESID 86 (D): H 8.843 8.843 8.649 0.194 RESID 87 (E): N 124.208 124.208 120.215 3.993 RESID 87 (E): HA 5.115 5.115 4.866 0.249 RESID 87 (E): C 173.613 173.613 174.591 -0.978 RESID 87 (E): CA 55.772 55.772 55.206 0.566 RESID 87 (E): CB 35.507 35.507 33.132 2.375 RESID 87 (E): H 8.121 8.121 8.415 -0.294 RESID 88 (V): N 121.754 121.754 126.255 -4.501 RESID 88 (V): HA 5.714 5.714 4.913 0.801 RESID 88 (V): C 175.480 175.480 174.789 0.691 RESID 88 (V): CA 59.770 59.770 60.481 -0.711 RESID 88 (V): CB 35.644 35.644 34.319 1.325 RESID 88 (V): H 8.822 8.822 9.157 -0.335 RESID 89 (C): N 118.234 118.234 125.106 -6.872 RESID 89 (C): HA 6.299 6.299 6.081 0.218 RESID 89 (C): C 174.126 174.126 173.774 0.352 RESID 89 (C): CA 56.085 56.085 55.748 0.336 RESID 89 (C): CB 33.104 33.104 31.262 1.843 RESID 89 (C): H 9.404 9.404 9.669 -0.265 RESID 90 (I): N 122.085 122.085 123.634 -1.549 RESID 90 (I): HA 5.233 5.233 4.406 0.827 RESID 90 (I): C 176.210 176.210 174.482 1.728 RESID 90 (I): CA 61.559 61.559 61.082 0.477 RESID 90 (I): CB 41.489 41.489 38.416 3.073 RESID 90 (I): H 9.773 9.773 9.356 0.417 RESID 91 (Q): N 125.884 125.884 127.698 -1.814 RESID 91 (Q): HA 4.619 4.619 4.868 -0.249 RESID 91 (Q): C 176.019 176.019 174.575 1.444 RESID 91 (Q): CA 55.222 55.222 53.276 1.946 RESID 91 (Q): CB 31.193 31.193 33.043 -1.850 RESID 91 (Q): H 8.910 8.910 8.239 0.671 RESID 92 (A): N 131.300 131.300 128.349 2.951 RESID 92 (A): HA 4.524 4.524 4.126 0.398 RESID 92 (A): C 178.514 178.514 177.222 1.292 RESID 92 (A): CA 53.466 53.466 53.799 -0.333 RESID 92 (A): CB 18.269 18.269 17.747 0.522 RESID 92 (A): H 9.888 9.888 8.863 1.025 RESID 93 (G): N 107.622 107.622 112.396 -4.774 RESID 93 (G): C 174.796 174.796 173.330 1.466 RESID 93 (G): CA 46.470 46.470 44.770 1.700 RESID 93 (G): H 9.675 9.675 8.244 1.431 RESID 94 (H): N 118.233 118.233 119.376 -1.143 RESID 94 (H): HA 4.826 4.826 5.052 -0.226 RESID 94 (H): C 173.575 173.575 172.666 0.909 RESID 94 (H): CA 56.220 56.220 55.357 0.863 RESID 94 (H): CB 31.733 31.733 33.886 -2.153 RESID 94 (H): H 8.337 8.337 8.108 0.229 RESID 95 (I): N 118.964 118.964 122.173 -3.209 RESID 95 (I): HA 5.211 5.211 4.489 0.722 RESID 95 (I): C 174.555 174.555 173.829 0.726 RESID 95 (I): CA 60.982 60.982 59.950 1.032 RESID 95 (I): CB 38.783 38.783 39.689 -0.906 RESID 95 (I): H 8.116 8.116 7.765 0.351 RESID 96 (W): N 127.092 127.092 129.550 -2.458 RESID 96 (W): HA 5.477 5.477 5.559 -0.082 RESID 96 (W): C 176.216 176.216 176.946 -0.730 RESID 96 (W): CA 54.243 54.243 54.921 -0.678 RESID 96 (W): CB 31.768 31.768 31.144 0.624 RESID 96 (W): H 9.869 9.869 9.218 0.651 RESID 97 (I): N 113.283 113.283 120.586 -7.303 RESID 97 (I): HA 5.472 5.472 5.157 0.315 RESID 97 (I): C 175.278 175.278 175.386 -0.108 RESID 97 (I): CA 59.184 59.184 59.313 -0.129 RESID 97 (I): CB 39.649 39.649 39.060 0.589 RESID 97 (I): H 8.893 8.893 9.208 -0.315 RESID 98 (G): N 109.684 109.684 114.295 -4.611 RESID 98 (G): C 172.048 172.048 172.479 -0.431 RESID 98 (G): CA 45.120 45.120 43.469 1.651 RESID 98 (G): H 9.043 9.043 9.163 -0.120 RESID 99 (Y): N 117.809 117.809 121.560 -3.751 RESID 99 (Y): HA 4.908 4.908 5.120 -0.212 RESID 99 (Y): C 172.626 172.626 173.087 -0.461 RESID 99 (Y): CA 56.259 56.259 55.017 1.242 RESID 99 (Y): CB 40.147 40.147 40.987 -0.840 RESID 99 (Y): H 8.434 8.434 8.575 -0.141 RESID 100 (N): N 117.139 117.139 119.171 -2.032 RESID 100 (N): HA 5.286 5.286 5.535 -0.249 RESID 100 (N): C 175.315 175.315 174.249 1.066 RESID 100 (N): CA 51.986 51.986 51.895 0.091 RESID 100 (N): CB 39.375 39.375 40.257 -0.882 RESID 100 (N): H 8.844 8.844 8.627 0.217 RESID 101 (A): N 126.218 126.218 126.412 -0.194 RESID 101 (A): HA 4.637 4.637 4.779 -0.142 RESID 101 (A): C 179.095 179.095 178.768 0.327 RESID 101 (A): CA 51.212 51.212 50.517 0.695 RESID 101 (A): CB 20.642 20.642 20.488 0.154 RESID 101 (A): H 8.870 8.870 8.679 0.191 RESID 102 (Y): N 121.067 121.067 116.715 4.352 RESID 102 (Y): HA 4.339 4.339 4.257 0.082 RESID 102 (Y): C 175.986 175.986 176.238 -0.252 RESID 102 (Y): CA 60.144 60.144 59.990 0.154 RESID 102 (Y): CB 37.653 37.653 38.001 -0.348 RESID 102 (Y): H 8.720 8.720 8.647 0.073 RESID 103 (N): N 115.289 115.289 116.877 -1.588 RESID 103 (N): HA 4.412 4.412 4.749 -0.337 RESID 103 (N): C 175.963 175.963 175.651 0.312 RESID 103 (N): CA 52.246 52.246 51.955 0.291 RESID 103 (N): CB 37.245 37.245 39.148 -1.903 RESID 103 (N): H 7.490 7.490 7.607 -0.117 RESID 104 (G): N 107.204 107.204 108.911 -1.707 RESID 104 (G): C 174.620 174.620 173.659 0.961 RESID 104 (G): CA 45.128 45.128 45.412 -0.284 RESID 104 (G): H 8.020 8.020 8.152 -0.132 RESID 105 (N): N 118.581 118.581 118.475 0.106 RESID 105 (N): HA 4.576 4.576 4.408 0.168 RESID 105 (N): C 173.805 173.805 174.662 -0.857 RESID 105 (N): CA 53.030 53.030 53.681 -0.651 RESID 105 (N): CB 38.984 38.984 38.657 0.327 RESID 105 (N): H 7.703 7.703 7.573 0.130 RESID 106 (R): N 123.191 123.191 126.118 -2.927 RESID 106 (R): HA 4.564 4.564 4.745 -0.181 RESID 106 (R): C 174.360 174.360 175.061 -0.701 RESID 106 (R): CA 54.662 54.662 55.216 -0.554 RESID 106 (R): CB 30.607 30.607 29.885 0.722 RESID 106 (R): H 8.635 8.635 8.606 0.029 RESID 107 (V): N 128.482 128.482 126.098 2.384 RESID 107 (V): HA 4.553 4.553 4.403 0.150 RESID 107 (V): C 172.290 172.290 174.157 -1.867 RESID 107 (V): CA 60.684 60.684 61.249 -0.565 RESID 107 (V): CB 34.477 34.477 33.352 1.125 RESID 107 (V): H 8.668 8.668 8.347 0.321 RESID 108 (Y): N 119.055 119.055 124.523 -5.468 RESID 108 (Y): HA 5.493 5.493 5.484 0.009 RESID 108 (Y): C 175.215 175.215 175.334 -0.119 RESID 108 (Y): CA 56.572 56.572 56.270 0.302 RESID 108 (Y): CB 42.435 42.435 40.840 1.595 RESID 108 (Y): H 8.944 8.944 9.253 -0.309 RESID 109 (C): N 124.377 124.377 123.138 1.239 RESID 109 (C): HA 5.445 5.445 5.100 0.345 RESID 109 (C): C 171.899 171.899 173.694 -1.795 RESID 109 (C): CA 54.165 54.165 55.779 -1.614 RESID 109 (C): CB 29.803 29.803 31.152 -1.349 RESID 109 (C): H 9.675 9.675 9.146 0.529 RESID 110 (P): HA 4.179 4.179 3.305 0.874 RESID 110 (P): C 175.490 175.490 177.263 -1.773 RESID 110 (P): CA 62.598 62.598 64.352 -1.754 RESID 110 (P): CB 29.456 29.456 31.094 -1.638 RESID 111 (V): N 109.293 109.293 111.586 -2.293 RESID 111 (V): HA 4.409 4.409 3.493 0.916 RESID 111 (V): C 173.598 173.598 174.209 -0.611 RESID 111 (V): CA 61.093 61.093 65.096 -4.003 RESID 111 (V): CB 33.521 33.521 29.840 3.680 RESID 111 (V): H 8.382 8.382 7.577 0.805 RESID 112 (R): N 110.825 110.825 115.972 -5.147 RESID 112 (R): HA 3.158 3.158 4.511 -1.353 RESID 112 (R): C 175.480 175.480 174.803 0.677 RESID 112 (R): CA 54.449 54.449 54.169 0.280 RESID 112 (R): CB 32.146 32.146 33.311 -1.165 RESID 112 (R): H 6.735 6.735 8.070 -1.335 RESID 113 (T): N 111.002 111.002 118.234 -7.232 RESID 113 (T): HA 4.238 4.238 4.496 -0.258 RESID 113 (T): C 174.123 174.123 173.804 0.319 RESID 113 (T): CA 62.468 62.468 64.382 -1.915 RESID 113 (T): CB 70.502 70.502 69.507 0.995 RESID 113 (T): H 8.898 8.898 7.724 1.174 RESID 114 (C): N 119.522 119.522 125.248 -5.726 RESID 114 (C): HA 4.515 4.515 5.387 -0.872 RESID 114 (C): C 172.669 172.669 172.373 0.296 RESID 114 (C): CA 59.617 59.617 57.502 2.115 RESID 114 (C): CB 29.545 29.545 30.666 -1.121 RESID 114 (C): H 7.936 7.936 8.197 -0.261 RESID 115 (Q): N 129.342 129.342 126.012 3.330 RESID 115 (Q): HA 4.628 4.628 4.517 0.111 RESID 115 (Q): C 175.456 175.456 174.463 0.993 RESID 115 (Q): CA 54.242 54.242 54.743 -0.501 RESID 115 (Q): CB 31.176 31.176 31.473 -0.297 RESID 115 (Q): H 7.963 7.963 8.815 -0.852 RESID 116 (G): N 112.311 112.311 110.823 1.488 RESID 116 (G): C 171.907 171.907 172.800 -0.893 RESID 116 (G): CA 44.217 44.217 45.415 -1.198 RESID 116 (G): H 8.591 8.591 8.057 0.534 RESID 117 (V): N 110.113 110.113 116.690 -6.577 RESID 117 (V): HA 4.138 4.138 4.405 -0.267 RESID 117 (V): C 171.857 171.857 173.725 -1.868 RESID 117 (V): CA 57.957 57.957 57.759 0.198 RESID 117 (V): CB 32.549 32.549 33.322 -0.773 RESID 117 (V): H 7.745 7.745 8.226 -0.481 RESID 118 (P): HA 4.496 4.496 4.075 0.421 RESID 118 (P): CA 61.490 61.490 61.750 -0.260 RESID 118 (P): CB 29.760 29.760 31.115 -1.355 RESID 119 (P): HA 4.376 4.376 4.128 0.248 RESID 119 (P): C 176.006 176.006 175.995 0.011 RESID 119 (P): CA 64.156 64.156 62.485 1.671 RESID 119 (P): CB 34.035 34.035 32.239 1.796 RESID 120 (N): N 124.472 124.472 120.545 3.927 RESID 120 (N): HA 4.904 4.904 4.512 0.392 RESID 120 (N): C 172.963 172.963 173.819 -0.856 RESID 120 (N): CA 53.115 53.115 53.130 -0.015 RESID 120 (N): CB 39.227 39.227 37.928 1.299 RESID 120 (N): H 8.414 8.414 7.890 0.524 RESID 121 (H): N 120.276 120.276 120.301 -0.025 RESID 121 (H): HA 4.427 4.427 4.865 -0.438 RESID 121 (H): C 174.788 174.788 174.179 0.609 RESID 121 (H): CA 55.700 55.700 53.867 1.833 RESID 121 (H): CB 30.708 30.708 29.919 0.789 RESID 121 (H): H 8.591 8.591 7.800 0.791 RESID 122 (I): N 120.474 120.474 126.338 -5.864 RESID 122 (I): HA 4.345 4.345 4.431 -0.086 RESID 122 (I): C 174.718 174.718 173.737 0.981 RESID 122 (I): CA 58.130 58.130 58.355 -0.225 RESID 122 (I): CB 39.770 39.770 38.530 1.240 RESID 122 (I): H 8.883 8.883 9.000 -0.117 RESID 123 (P): HA 4.496 4.496 5.034 -0.538 RESID 123 (P): C 177.104 177.104 176.348 0.756 RESID 123 (P): CA 62.607 62.607 61.892 0.715 RESID 123 (P): CB 32.529 32.529 32.388 0.141 RESID 124 (G): N 111.030 111.030 110.592 0.438 RESID 124 (G): C 173.906 173.906 173.785 0.121 RESID 124 (G): CA 43.117 43.117 44.551 -1.434 RESID 124 (G): H 8.553 8.553 8.638 -0.085 RESID 125 (V): N 121.916 121.916 122.676 -0.760 RESID 125 (V): HA 3.920 3.920 3.988 -0.068 RESID 125 (V): C 176.148 176.148 174.395 1.753 RESID 125 (V): CA 63.638 63.638 61.815 1.823 RESID 125 (V): CB 32.118 32.118 32.624 -0.506 RESID 125 (V): H 8.493 8.493 8.017 0.476 RESID 126 (A): N 127.872 127.872 129.214 -1.342 RESID 126 (A): HA 4.490 4.490 4.294 0.196 RESID 126 (A): C 179.447 179.447 176.956 2.491 RESID 126 (A): CA 52.669 52.669 50.987 1.682 RESID 126 (A): CB 20.628 20.628 20.486 0.142 RESID 126 (A): H 8.835 8.835 8.384 0.451 RESID 127 (W): N 121.928 121.928 124.270 -2.342 RESID 127 (W): HA 5.113 5.113 4.974 0.139 RESID 127 (W): C 174.684 174.684 175.403 -0.719 RESID 127 (W): CA 55.629 55.629 55.967 -0.338 RESID 127 (W): CB 28.154 28.154 30.383 -2.229 RESID 127 (W): H 8.555 8.555 9.048 -0.493 RESID 128 (G): N 103.981 103.981 105.644 -1.663 RESID 128 (G): C 171.694 171.694 172.523 -0.829 RESID 128 (G): CA 45.689 45.689 44.981 0.708 RESID 128 (G): H 7.280 7.280 7.615 -0.335 RESID 129 (V): N 119.078 119.078 120.582 -1.504 RESID 129 (V): HA 4.343 4.343 4.445 -0.102 RESID 129 (V): C 173.255 173.255 174.836 -1.581 RESID 129 (V): CA 60.661 60.661 61.122 -0.461 RESID 129 (V): CB 35.551 35.551 33.881 1.670 RESID 129 (V): H 8.274 8.274 8.262 0.012 RESID 130 (F): N 122.633 122.633 126.473 -3.840 RESID 130 (F): HA 5.544 5.544 5.090 0.454 RESID 130 (F): C 175.771 175.771 175.564 0.207 RESID 130 (F): CA 57.176 57.176 57.745 -0.569 RESID 130 (F): CB 40.670 40.670 41.372 -0.702 RESID 130 (F): H 8.464 8.464 8.822 -0.358 N HA C CA CB H RESID 3 (A): -0.418 -0.171 2.234 0.854 -1.553 0.577 RESID 4 (K): -3.224 -0.165 -0.761 0.888 0.269 -0.210 RESID 5 (N): -2.767 0.178 0.564 -0.273 -0.053 -0.530 RESID 6 (Y): -3.342 0.015 0.497 -0.241 0.319 -0.501 RESID 7 (M): -5.185 -0.291 1.673 0.123 -0.492 -0.063 RESID 8 (D): -1.538 -0.170 2.412 0.145 -0.255 0.070 RESID 9 (K): -0.648 -0.056 2.505 0.131 -0.784 0.306 RESID 10 (G): -1.364 ----- 0.113 0.646 ----- 0.408 RESID 11 (T): -4.444 -0.130 0.116 -0.026 0.772 -0.226 RESID 12 (S): 0.903 -0.076 0.772 -0.581 -0.059 -0.058 RESID 13 (S): 1.084 -0.062 1.141 1.187 -0.178 0.345 RESID 14 (S): -6.036 -0.005 0.638 0.276 0.767 -0.391 RESID 15 (T): -0.835 0.161 -0.441 -0.249 0.347 0.163 RESID 16 (V): 3.680 0.163 0.005 -1.461 0.855 -0.234 RESID 17 (V): 7.491 0.217 0.909 0.165 1.483 0.640 RESID 18 (K): 0.194 -0.019 0.793 -0.216 1.971 0.068 RESID 19 (D): -0.925 -0.190 1.083 0.229 -1.823 0.443 RESID 20 (G): -1.541 ----- -0.619 -0.366 ----- -0.137 RESID 21 (K): -0.594 -0.274 1.280 0.239 0.438 0.400 RESID 22 (T): -1.420 -0.067 -0.197 -1.145 0.022 -0.807 RESID 24 (S): ----- -0.043 -0.064 -0.026 0.232 ----- RESID 25 (A): -4.456 0.475 1.230 -0.863 1.752 -0.497 RESID 26 (S): -0.307 -0.157 1.115 0.438 -0.925 0.212 RESID 27 (T): -1.222 -0.230 -0.989 0.560 1.594 -0.196 RESID 28 (P): ----- 0.117 -1.112 -0.327 -0.007 ----- RESID 29 (A): 5.271 0.353 0.771 -0.719 2.001 0.087 RESID 30 (T): 5.879 0.520 -0.935 -1.810 2.284 -0.138 RESID 31 (R): 4.619 0.231 -0.562 -5.798 0.831 0.196 RESID 32 (P): ----- -0.161 0.875 0.672 -0.325 ----- RESID 33 (V): -1.748 0.151 0.436 -1.258 0.633 -0.391 RESID 34 (T): 2.984 -0.021 -0.337 0.179 2.682 0.228 RESID 35 (G): -3.785 ----- -0.694 -0.973 ----- 0.147 RESID 36 (S): -3.029 -0.161 0.325 -0.223 0.572 0.068 RESID 37 (W): -1.696 -0.514 0.497 0.795 0.525 -0.094 RESID 38 (K): 0.559 -0.273 -1.949 1.497 -0.094 -0.237 RESID 39 (K): -3.235 0.290 1.463 -1.087 0.710 -0.373 RESID 40 (N): -0.638 0.266 0.794 -2.061 -0.994 -0.640 RESID 41 (Q): -3.694 -0.117 0.493 0.392 0.161 -0.079 RESID 42 (Y): 1.957 0.061 -0.357 -0.931 -0.057 0.054 RESID 43 (G): -1.074 ----- -0.194 -0.121 ----- 0.034 RESID 44 (T): 4.733 -0.135 0.217 -0.112 -0.832 0.433 RESID 45 (W): 2.844 0.374 -0.250 -0.139 0.637 -0.647 RESID 46 (Y): 3.001 0.178 0.257 1.194 1.610 0.675 RESID 47 (K): 0.951 0.095 -1.133 0.630 -0.730 -0.352 RESID 48 (P): ----- -0.176 0.844 -0.135 -0.014 ----- RESID 49 (E): 1.193 -0.467 -3.484 2.215 0.489 -0.966 RESID 50 (N): -2.157 0.012 -0.146 -0.941 0.238 -0.384 RESID 51 (A): -2.399 -0.039 -1.554 0.491 -2.684 -0.518 RESID 52 (T): -1.689 0.167 0.061 0.876 -0.029 -0.560 RESID 53 (F): 2.004 0.126 0.084 -0.672 0.366 0.264 RESID 54 (V): -0.397 0.059 1.757 0.106 0.054 -0.222 RESID 55 (N): 0.268 -0.184 1.223 0.834 -1.279 0.680 RESID 56 (G): 0.742 ----- -0.916 -1.117 ----- -0.386 RESID 57 (N): -3.804 -0.103 -0.832 -0.419 -0.509 -0.397 RESID 58 (Q): 0.040 0.295 -0.722 -0.701 0.910 -0.463 RESID 59 (P): ----- 0.171 0.368 -0.458 0.328 ----- RESID 60 (I): -3.625 0.023 0.151 0.499 1.440 -0.733 RESID 61 (V): -0.477 -0.333 0.046 2.938 -0.285 -0.093 RESID 62 (T): -3.473 0.119 1.195 0.487 -0.133 -1.179 RESID 63 (R): -0.039 -0.100 0.337 -0.479 -0.010 0.402 RESID 64 (I): -0.500 0.240 2.272 -0.662 -1.455 0.645 RESID 65 (G): -0.013 ----- 0.652 1.821 ----- 0.033 RESID 66 (S): 0.067 0.110 -0.935 0.646 -1.433 -0.018 RESID 67 (P): ----- -1.095 -4.139 -1.835 -5.343 ----- RESID 68 (F): -7.346 0.024 2.031 -1.700 1.628 -0.339 RESID 69 (L): -1.790 -0.148 -1.888 -1.490 -1.283 -0.499 RESID 70 (N): -4.201 0.168 1.019 -1.037 0.054 -0.721 RESID 71 (A): 0.030 0.122 -1.167 0.755 -0.367 0.035 RESID 72 (P): ----- 0.177 0.519 -0.802 0.565 ----- RESID 73 (V): -0.790 -0.013 0.011 1.865 -0.706 0.238 RESID 74 (G): 3.751 ----- -0.455 -0.131 ----- -0.036 RESID 75 (G): -3.264 ----- 0.871 -1.265 ----- -0.897 RESID 76 (N): -3.450 0.231 1.122 -0.284 -2.594 0.262 RESID 77 (L): 1.545 -0.064 -0.138 0.931 -0.640 0.861 RESID 78 (P): ----- -0.153 1.732 0.041 0.235 ----- RESID 79 (A): 1.150 0.269 1.919 1.113 -1.270 0.462 RESID 80 (G): 0.656 ----- -0.271 1.106 ----- -0.597 RESID 81 (A): -1.845 -0.299 -0.327 0.985 1.141 0.057 RESID 82 (T): -5.861 0.610 0.994 -0.612 1.610 -0.299 RESID 83 (I): -1.630 0.042 -0.206 -0.567 1.153 0.324 RESID 84 (V): 0.760 0.341 1.050 1.598 -1.864 -0.474 RESID 85 (Y): 1.906 0.549 0.728 0.307 2.171 0.106 RESID 86 (D): -5.451 0.491 2.402 0.041 -0.530 0.194 RESID 87 (E): 3.993 0.249 -0.978 0.566 2.375 -0.294 RESID 88 (V): -4.501 0.801 0.691 -0.711 1.325 -0.335 RESID 89 (C): -6.872 0.218 0.352 0.336 1.843 -0.265 RESID 90 (I): -1.549 0.827 1.728 0.477 3.073 0.417 RESID 91 (Q): -1.814 -0.249 1.444 1.946 -1.850 0.671 RESID 92 (A): 2.951 0.398 1.292 -0.333 0.522 1.025 RESID 93 (G): -4.774 ----- 1.466 1.700 ----- 1.431 RESID 94 (H): -1.143 -0.226 0.909 0.863 -2.153 0.229 RESID 95 (I): -3.209 0.722 0.726 1.032 -0.906 0.351 RESID 96 (W): -2.458 -0.082 -0.730 -0.678 0.624 0.651 RESID 97 (I): -7.303 0.315 -0.108 -0.129 0.589 -0.315 RESID 98 (G): -4.611 ----- -0.431 1.651 ----- -0.120 RESID 99 (Y): -3.751 -0.212 -0.461 1.242 -0.840 -0.141 RESID 100 (N): -2.032 -0.249 1.066 0.091 -0.882 0.217 RESID 101 (A): -0.194 -0.142 0.327 0.695 0.154 0.191 RESID 102 (Y): 4.352 0.082 -0.252 0.154 -0.348 0.073 RESID 103 (N): -1.588 -0.337 0.312 0.291 -1.903 -0.117 RESID 104 (G): -1.707 ----- 0.961 -0.284 ----- -0.132 RESID 105 (N): 0.106 0.168 -0.857 -0.651 0.327 0.130 RESID 106 (R): -2.927 -0.181 -0.701 -0.554 0.722 0.029 RESID 107 (V): 2.384 0.150 -1.867 -0.565 1.125 0.321 RESID 108 (Y): -5.468 0.009 -0.119 0.302 1.595 -0.309 RESID 109 (C): 1.239 0.345 -1.795 -1.614 -1.349 0.529 RESID 110 (P): ----- 0.874 -1.773 -1.754 -1.638 ----- RESID 111 (V): -2.293 0.916 -0.611 -4.003 3.680 0.805 RESID 112 (R): -5.147 -1.353 0.677 0.280 -1.165 -1.335 RESID 113 (T): -7.232 -0.258 0.319 -1.915 0.995 1.174 RESID 114 (C): -5.726 -0.872 0.296 2.115 -1.121 -0.261 RESID 115 (Q): 3.330 0.111 0.993 -0.501 -0.297 -0.852 RESID 116 (G): 1.488 ----- -0.893 -1.198 ----- 0.534 RESID 117 (V): -6.577 -0.267 -1.868 0.198 -0.773 -0.481 RESID 118 (P): ----- 0.421 ----- -0.260 -1.355 ----- RESID 119 (P): ----- 0.248 0.011 1.671 1.796 ----- RESID 120 (N): 3.927 0.392 -0.856 -0.015 1.299 0.524 RESID 121 (H): -0.025 -0.438 0.609 1.833 0.789 0.791 RESID 122 (I): -5.864 -0.086 0.981 -0.225 1.240 -0.117 RESID 123 (P): ----- -0.538 0.756 0.715 0.141 ----- RESID 124 (G): 0.438 ----- 0.121 -1.434 ----- -0.085 RESID 125 (V): -0.760 -0.068 1.753 1.823 -0.506 0.476 RESID 126 (A): -1.342 0.196 2.491 1.682 0.142 0.451 RESID 127 (W): -2.342 0.139 -0.719 -0.338 -2.229 -0.493 RESID 128 (G): -1.663 ----- -0.829 0.708 ----- -0.335 RESID 129 (V): -1.504 -0.102 -1.581 -0.461 1.670 0.012 RESID 130 (F): -3.840 0.454 0.207 -0.569 -0.702 -0.358 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 115 Average Difference: 1.123 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 143 Average Difference: -0.041 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 127 Average Difference: -0.197 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 128 Average Difference: 0.010 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 113 Average Difference: -0.103 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 115 Average Difference: 0.015 +/- 0.483 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.986 -0.220 RESID 2 (N): C 174.930 174.930 173.380 1.550 RESID 2 (N): CA 53.209 53.209 52.455 0.754 RESID 2 (N): CB 39.213 39.213 40.816 -1.603 RESID 3 (A): N 124.643 124.643 126.639 -1.996 RESID 3 (A): HA 4.264 4.264 5.092 -0.828 RESID 3 (A): C 177.790 177.790 177.343 0.447 RESID 3 (A): CA 52.837 52.837 51.333 1.504 RESID 3 (A): CB 19.240 19.240 21.343 -2.103 RESID 3 (A): H 8.386 8.386 8.167 0.219 RESID 4 (K): N 120.203 120.203 118.201 2.002 RESID 4 (K): HA 4.223 4.223 3.923 0.300 RESID 4 (K): C 176.230 176.230 177.160 -0.930 RESID 4 (K): CA 56.534 56.534 58.495 -1.961 RESID 4 (K): CB 32.811 32.811 30.718 2.093 RESID 4 (K): H 8.300 8.300 8.778 -0.478 RESID 5 (N): N 119.229 119.229 118.548 0.681 RESID 5 (N): HA 4.668 4.668 4.716 -0.048 RESID 5 (N): C 175.033 175.033 176.253 -1.220 RESID 5 (N): CA 53.125 53.125 54.713 -1.588 RESID 5 (N): CB 38.777 38.777 39.602 -0.825 RESID 5 (N): H 8.320 8.320 8.101 0.219 RESID 6 (Y): N 120.593 120.593 119.844 0.749 RESID 6 (Y): HA 4.510 4.510 4.763 -0.253 RESID 6 (Y): C 175.554 175.554 175.560 -0.006 RESID 6 (Y): CA 58.213 58.213 55.866 2.347 RESID 6 (Y): CB 38.601 38.601 36.417 2.184 RESID 6 (Y): H 8.087 8.087 7.772 0.315 RESID 7 (M): N 121.477 121.477 119.110 2.367 RESID 7 (M): HA 4.391 4.391 4.009 0.382 RESID 7 (M): C 175.609 175.609 174.592 1.017 RESID 7 (M): CA 55.494 55.494 56.641 -1.147 RESID 7 (M): CB 32.970 32.970 32.264 0.706 RESID 7 (M): H 8.121 8.121 8.041 0.080 RESID 8 (D): N 121.704 121.704 120.793 0.911 RESID 8 (D): HA 4.555 4.555 5.046 -0.491 RESID 8 (D): C 176.344 176.344 175.507 0.837 RESID 8 (D): CA 54.471 54.471 53.504 0.967 RESID 8 (D): CB 41.322 41.322 41.794 -0.472 RESID 8 (D): H 8.189 8.189 8.288 -0.099 RESID 9 (K): N 122.168 122.168 127.156 -4.988 RESID 9 (K): HA 4.307 4.307 4.562 -0.255 RESID 9 (K): C 177.267 177.267 177.032 0.235 RESID 9 (K): CA 56.622 56.622 54.395 2.227 RESID 9 (K): CB 32.765 32.765 33.215 -0.450 RESID 9 (K): H 8.335 8.335 8.970 -0.635 RESID 10 (G): N 109.505 109.505 115.824 -6.319 RESID 10 (G): C 174.568 174.568 173.969 0.599 RESID 10 (G): CA 45.583 45.583 45.747 -0.164 RESID 10 (G): H 8.497 8.497 8.812 -0.315 RESID 11 (T): N 113.312 113.312 115.857 -2.545 RESID 11 (T): HA 4.396 4.396 4.447 -0.051 RESID 11 (T): C 174.719 174.719 172.849 1.870 RESID 11 (T): CA 61.779 61.779 61.974 -0.195 RESID 11 (T): CB 69.963 69.963 69.728 0.235 RESID 11 (T): H 8.081 8.081 8.061 0.020 RESID 12 (S): N 118.272 118.272 120.129 -1.857 RESID 12 (S): HA 4.499 4.499 4.313 0.186 RESID 12 (S): C 174.766 174.766 175.175 -0.409 RESID 12 (S): CA 58.432 58.432 59.086 -0.654 RESID 12 (S): CB 63.986 63.986 62.972 1.014 RESID 12 (S): H 8.413 8.413 8.862 -0.449 RESID 13 (S): N 118.106 118.106 120.249 -2.143 RESID 13 (S): HA 4.518 4.518 4.287 0.231 RESID 13 (S): C 174.674 174.674 174.065 0.609 RESID 13 (S): CA 58.607 58.607 59.210 -0.603 RESID 13 (S): CB 63.869 63.869 63.605 0.264 RESID 13 (S): H 8.414 8.414 8.659 -0.245 RESID 14 (S): N 117.724 117.724 117.160 0.564 RESID 14 (S): HA 4.535 4.535 4.358 0.177 RESID 14 (S): C 174.743 174.743 173.556 1.187 RESID 14 (S): CA 58.630 58.630 58.636 -0.006 RESID 14 (S): CB 63.798 63.798 62.948 0.850 RESID 14 (S): H 8.379 8.379 8.132 0.247 RESID 15 (T): N 116.549 116.549 118.687 -2.138 RESID 15 (T): HA 4.336 4.336 4.436 -0.100 RESID 15 (T): C 174.310 174.310 174.191 0.119 RESID 15 (T): CA 62.161 62.161 62.518 -0.357 RESID 15 (T): CB 69.603 69.603 68.640 0.963 RESID 15 (T): H 8.195 8.195 8.303 -0.108 RESID 16 (V): N 123.406 123.406 130.125 -6.719 RESID 16 (V): HA 4.102 4.102 4.216 -0.114 RESID 16 (V): C 175.934 175.934 175.702 0.232 RESID 16 (V): CA 62.512 62.512 61.821 0.691 RESID 16 (V): CB 32.738 32.738 30.833 1.905 RESID 16 (V): H 8.121 8.121 8.699 -0.578 RESID 17 (V): N 125.445 125.445 124.698 0.747 RESID 17 (V): HA 4.085 4.085 3.477 0.608 RESID 17 (V): C 176.102 176.102 176.055 0.047 RESID 17 (V): CA 62.279 62.279 65.305 -3.026 RESID 17 (V): CB 32.677 32.677 31.110 1.567 RESID 17 (V): H 8.293 8.293 8.672 -0.379 RESID 18 (K): N 126.281 126.281 117.699 8.582 RESID 18 (K): HA 4.342 4.342 4.435 -0.093 RESID 18 (K): C 176.138 176.138 174.871 1.267 RESID 18 (K): CA 56.205 56.205 56.194 0.011 RESID 18 (K): CB 33.146 33.146 34.422 -1.276 RESID 18 (K): H 8.478 8.478 8.107 0.371 RESID 19 (D): N 121.904 121.904 118.102 3.802 RESID 19 (D): HA 4.564 4.564 4.739 -0.175 RESID 19 (D): C 176.698 176.698 174.831 1.867 RESID 19 (D): CA 54.385 54.385 54.001 0.384 RESID 19 (D): CB 41.223 41.223 42.680 -1.457 RESID 19 (D): H 8.379 8.379 7.985 0.394 RESID 20 (G): N 109.177 109.177 109.893 -0.716 RESID 20 (G): C 174.374 174.374 173.504 0.870 RESID 20 (G): CA 45.638 45.638 46.395 -0.757 RESID 20 (G): H 8.390 8.390 8.666 -0.276 RESID 21 (K): N 120.814 120.814 121.000 -0.186 RESID 21 (K): HA 4.389 4.389 4.465 -0.076 RESID 21 (K): C 177.041 177.041 177.029 0.012 RESID 21 (K): CA 56.576 56.576 56.412 0.164 RESID 21 (K): CB 33.090 33.090 31.110 1.980 RESID 21 (K): H 8.229 8.229 8.454 -0.225 RESID 22 (T): N 115.105 115.105 110.550 4.555 RESID 22 (T): HA 4.393 4.393 4.213 0.180 RESID 22 (T): C 174.607 174.607 174.926 -0.319 RESID 22 (T): CA 61.880 61.880 62.696 -0.816 RESID 22 (T): CB 69.736 69.736 68.958 0.778 RESID 22 (T): H 8.237 8.237 8.007 0.230 RESID 24 (S): HA 4.486 4.486 4.524 -0.038 RESID 24 (S): C 174.299 174.299 174.668 -0.369 RESID 24 (S): CA 58.547 58.547 57.776 0.771 RESID 24 (S): CB 63.787 63.787 63.668 0.119 RESID 25 (A): N 125.891 125.891 123.446 2.445 RESID 25 (A): HA 4.376 4.376 4.120 0.256 RESID 25 (A): C 177.660 177.660 177.171 0.489 RESID 25 (A): CA 52.629 52.629 53.044 -0.415 RESID 25 (A): CB 19.291 19.291 17.705 1.586 RESID 25 (A): H 8.328 8.328 8.682 -0.354 RESID 26 (S): N 115.155 115.155 113.456 1.699 RESID 26 (S): HA 4.486 4.486 4.293 0.193 RESID 26 (S): C 174.291 174.291 174.918 -0.627 RESID 26 (S): CA 58.237 58.237 59.035 -0.798 RESID 26 (S): CB 63.917 63.917 63.494 0.423 RESID 26 (S): H 8.267 8.267 8.346 -0.079 RESID 27 (T): N 118.324 118.324 113.627 4.697 RESID 27 (T): HA 4.627 4.627 4.653 -0.026 RESID 27 (T): C 172.782 172.782 172.885 -0.103 RESID 27 (T): CA 59.748 59.748 58.940 0.808 RESID 27 (T): CB 69.702 69.702 69.254 0.448 RESID 27 (T): H 8.164 8.164 7.606 0.558 RESID 28 (P): HA 4.403 4.403 4.544 -0.141 RESID 28 (P): C 176.630 176.630 175.976 0.654 RESID 28 (P): CA 63.250 63.250 62.738 0.512 RESID 28 (P): CB 32.165 32.165 31.631 0.534 RESID 29 (A): N 124.263 124.263 123.867 0.396 RESID 29 (A): HA 4.349 4.349 4.267 0.082 RESID 29 (A): C 177.974 177.974 177.796 0.178 RESID 29 (A): CA 52.655 52.655 52.928 -0.273 RESID 29 (A): CB 19.277 19.277 18.128 1.149 RESID 29 (A): H 8.432 8.432 7.821 0.611 RESID 30 (T): N 113.368 113.368 114.080 -0.712 RESID 30 (T): HA 4.281 4.281 3.888 0.393 RESID 30 (T): C 174.257 174.257 174.586 -0.329 RESID 30 (T): CA 61.656 61.656 64.398 -2.742 RESID 30 (T): CB 69.801 69.801 66.915 2.886 RESID 30 (T): H 8.106 8.106 8.631 -0.525 RESID 31 (R): N 124.700 124.700 122.023 2.677 RESID 31 (R): HA 4.650 4.650 4.583 0.067 RESID 31 (R): C 174.094 174.094 174.850 -0.756 RESID 31 (R): CA 54.051 54.051 57.503 -3.452 RESID 31 (R): CB 30.374 30.374 28.887 1.487 RESID 31 (R): H 8.318 8.318 8.705 -0.387 RESID 32 (P): HA 4.499 4.499 4.656 -0.157 RESID 32 (P): C 177.065 177.065 176.030 1.035 RESID 32 (P): CA 63.060 63.060 61.916 1.144 RESID 32 (P): CB 32.157 32.157 32.416 -0.259 RESID 33 (V): N 120.890 120.890 122.544 -1.654 RESID 33 (V): HA 4.208 4.208 4.205 0.003 RESID 33 (V): C 176.668 176.668 175.148 1.520 RESID 33 (V): CA 62.608 62.608 62.917 -0.309 RESID 33 (V): CB 32.747 32.747 29.599 3.148 RESID 33 (V): H 8.447 8.447 8.511 -0.064 RESID 34 (T): N 116.709 116.709 117.016 -0.307 RESID 34 (T): HA 4.377 4.377 4.679 -0.302 RESID 34 (T): C 174.791 174.791 174.947 -0.156 RESID 34 (T): CA 61.700 61.700 60.855 0.845 RESID 34 (T): CB 69.697 69.697 70.454 -0.757 RESID 34 (T): H 8.221 8.221 8.143 0.078 RESID 35 (G): N 111.182 111.182 111.749 -0.567 RESID 35 (G): C 173.940 173.940 175.495 -1.555 RESID 35 (G): CA 45.656 45.656 46.461 -0.805 RESID 35 (G): H 8.376 8.376 8.375 0.001 RESID 36 (S): N 116.779 116.779 114.573 2.206 RESID 36 (S): HA 4.456 4.456 4.668 -0.212 RESID 36 (S): C 173.880 173.880 173.510 0.370 RESID 36 (S): CA 58.255 58.255 56.961 1.294 RESID 36 (S): CB 64.195 64.195 63.890 0.305 RESID 36 (S): H 8.456 8.456 8.007 0.449 RESID 37 (W): N 121.744 121.744 123.447 -1.703 RESID 37 (W): HA 4.528 4.528 4.772 -0.244 RESID 37 (W): C 176.500 176.500 176.434 0.066 RESID 37 (W): CA 58.090 58.090 56.978 1.112 RESID 37 (W): CB 31.007 31.007 29.904 1.103 RESID 37 (W): H 8.171 8.171 7.807 0.364 RESID 38 (K): N 123.158 123.158 125.928 -2.770 RESID 38 (K): HA 4.626 4.626 4.789 -0.163 RESID 38 (K): C 172.839 172.839 174.566 -1.727 RESID 38 (K): CA 55.156 55.156 53.887 1.269 RESID 38 (K): CB 36.656 36.656 35.849 0.807 RESID 38 (K): H 8.736 8.736 9.061 -0.325 RESID 39 (K): N 121.526 121.526 125.391 -3.865 RESID 39 (K): HA 4.740 4.740 4.216 0.524 RESID 39 (K): C 177.510 177.510 176.232 1.278 RESID 39 (K): CA 54.316 54.316 56.108 -1.792 RESID 39 (K): CB 33.357 33.357 33.074 0.283 RESID 39 (K): H 8.123 8.123 8.392 -0.269 RESID 40 (N): N 123.988 123.988 123.801 0.187 RESID 40 (N): HA 5.056 5.056 4.997 0.059 RESID 40 (N): C 177.524 177.524 176.594 0.930 RESID 40 (N): CA 50.840 50.840 52.197 -1.357 RESID 40 (N): CB 39.156 39.156 40.806 -1.650 RESID 40 (N): H 8.583 8.583 9.100 -0.517 RESID 41 (Q): N 116.529 116.529 119.268 -2.739 RESID 41 (Q): HA 4.060 4.060 4.006 0.054 RESID 41 (Q): C 175.829 175.829 176.832 -1.003 RESID 41 (Q): CA 57.761 57.761 57.998 -0.237 RESID 41 (Q): CB 27.947 27.947 28.279 -0.332 RESID 41 (Q): H 8.856 8.856 8.958 -0.102 RESID 42 (Y): N 119.255 119.255 117.156 2.099 RESID 42 (Y): HA 4.651 4.651 4.435 0.216 RESID 42 (Y): C 175.782 175.782 176.633 -0.851 RESID 42 (Y): CA 57.120 57.120 58.299 -1.179 RESID 42 (Y): CB 38.118 38.118 38.564 -0.446 RESID 42 (Y): H 7.604 7.604 7.508 0.096 RESID 43 (G): N 106.354 106.354 108.054 -1.700 RESID 43 (G): C 173.297 173.297 174.055 -0.758 RESID 43 (G): CA 45.163 45.163 45.403 -0.240 RESID 43 (G): H 7.993 7.993 7.948 0.045 RESID 44 (T): N 120.062 120.062 115.235 4.827 RESID 44 (T): HA 4.176 4.176 4.511 -0.335 RESID 44 (T): C 173.969 173.969 173.604 0.365 RESID 44 (T): CA 62.132 62.132 62.944 -0.812 RESID 44 (T): CB 68.989 68.989 70.244 -1.255 RESID 44 (T): H 7.781 7.781 7.168 0.613 RESID 45 (W): N 129.666 129.666 126.421 3.245 RESID 45 (W): HA 5.676 5.676 5.218 0.458 RESID 45 (W): C 175.999 175.999 175.724 0.275 RESID 45 (W): CA 56.606 56.606 56.747 -0.141 RESID 45 (W): CB 30.641 30.641 30.657 -0.016 RESID 45 (W): H 8.041 8.041 8.569 -0.528 RESID 46 (Y): N 122.938 122.938 119.174 3.764 RESID 46 (Y): HA 6.338 6.338 6.212 0.126 RESID 46 (Y): C 173.663 173.663 173.629 0.034 RESID 46 (Y): CA 56.307 56.307 55.309 0.998 RESID 46 (Y): CB 44.125 44.125 42.607 1.518 RESID 46 (Y): H 10.329 10.329 9.606 0.723 RESID 47 (K): N 118.986 118.986 118.563 0.423 RESID 47 (K): HA 4.771 4.771 5.028 -0.257 RESID 47 (K): C 172.462 172.462 174.020 -1.558 RESID 47 (K): CA 53.712 53.712 52.657 1.055 RESID 47 (K): CB 34.118 34.118 34.287 -0.169 RESID 47 (K): H 8.923 8.923 9.280 -0.357 RESID 48 (P): HA 4.802 4.802 4.971 -0.169 RESID 48 (P): C 176.747 176.747 175.998 0.749 RESID 48 (P): CA 62.665 62.665 62.865 -0.200 RESID 48 (P): CB 32.039 32.039 31.613 0.426 RESID 49 (E): N 125.285 125.285 124.458 0.827 RESID 49 (E): HA 3.988 3.988 4.462 -0.474 RESID 49 (E): C 170.927 170.927 174.609 -3.682 RESID 49 (E): CA 57.870 57.870 55.559 2.311 RESID 49 (E): CB 33.230 33.230 32.888 0.342 RESID 49 (E): H 7.771 7.771 7.957 -0.186 RESID 50 (N): N 122.328 122.328 124.636 -2.308 RESID 50 (N): HA 5.398 5.398 5.438 -0.040 RESID 50 (N): C 173.648 173.648 174.271 -0.623 RESID 50 (N): CA 51.686 51.686 52.781 -1.095 RESID 50 (N): CB 39.646 39.646 39.033 0.613 RESID 50 (N): H 8.148 8.148 8.675 -0.527 RESID 51 (A): N 126.527 126.527 128.526 -1.999 RESID 51 (A): HA 4.453 4.453 4.609 -0.156 RESID 51 (A): C 172.872 172.872 174.540 -1.668 RESID 51 (A): CA 51.597 51.597 50.925 0.672 RESID 51 (A): CB 19.670 19.670 21.914 -2.244 RESID 51 (A): H 7.085 7.085 8.247 -1.162 RESID 52 (T): N 112.831 112.831 114.359 -1.528 RESID 52 (T): HA 5.167 5.167 5.088 0.079 RESID 52 (T): C 172.852 172.852 173.083 -0.231 RESID 52 (T): CA 62.232 62.232 61.951 0.281 RESID 52 (T): CB 71.068 71.068 70.407 0.661 RESID 52 (T): H 8.036 8.036 7.941 0.095 RESID 53 (F): N 127.883 127.883 125.974 1.909 RESID 53 (F): HA 5.323 5.323 5.375 -0.053 RESID 53 (F): C 172.928 172.928 172.802 0.126 RESID 53 (F): CA 55.275 55.275 55.947 -0.672 RESID 53 (F): CB 43.205 43.205 43.352 -0.147 RESID 53 (F): H 9.714 9.714 9.484 0.230 RESID 54 (V): N 127.284 127.284 127.252 0.032 RESID 54 (V): HA 4.320 4.320 4.476 -0.156 RESID 54 (V): C 175.842 175.842 173.887 1.955 RESID 54 (V): CA 60.152 60.152 60.124 0.028 RESID 54 (V): CB 31.738 31.738 33.515 -1.777 RESID 54 (V): H 8.583 8.583 8.623 -0.040 RESID 55 (N): N 125.723 125.723 124.889 0.834 RESID 55 (N): HA 4.160 4.160 4.191 -0.031 RESID 55 (N): C 176.333 176.333 174.974 1.359 RESID 55 (N): CA 53.589 53.589 53.473 0.116 RESID 55 (N): CB 38.645 38.645 39.395 -0.750 RESID 55 (N): H 8.970 8.970 8.290 0.680 RESID 56 (G): N 114.389 114.389 114.908 -0.519 RESID 56 (G): C 173.882 173.882 175.016 -1.134 RESID 56 (G): CA 44.676 44.676 46.011 -1.335 RESID 56 (G): H 8.360 8.360 8.799 -0.439 RESID 57 (N): N 115.511 115.511 118.968 -3.457 RESID 57 (N): HA 4.511 4.511 4.649 -0.138 RESID 57 (N): C 174.741 174.741 175.543 -0.802 RESID 57 (N): CA 54.213 54.213 53.830 0.383 RESID 57 (N): CB 38.629 38.629 39.075 -0.446 RESID 57 (N): H 8.149 8.149 8.010 0.139 RESID 58 (Q): N 118.128 118.128 119.855 -1.727 RESID 58 (Q): HA 4.960 4.960 4.715 0.245 RESID 58 (Q): C 172.603 172.603 173.878 -1.275 RESID 58 (Q): CA 52.633 52.633 52.785 -0.152 RESID 58 (Q): CB 30.568 30.568 29.489 1.079 RESID 58 (Q): H 7.702 7.702 8.146 -0.444 RESID 59 (P): HA 4.940 4.940 4.615 0.325 RESID 59 (P): C 176.506 176.506 176.259 0.247 RESID 59 (P): CA 62.256 62.256 63.126 -0.870 RESID 59 (P): CB 32.660 32.660 32.084 0.576 RESID 60 (I): N 120.974 120.974 126.367 -5.393 RESID 60 (I): HA 4.274 4.274 4.211 0.063 RESID 60 (I): C 175.190 175.190 175.456 -0.266 RESID 60 (I): CA 60.687 60.687 60.255 0.432 RESID 60 (I): CB 42.745 42.745 39.703 3.042 RESID 60 (I): H 8.126 8.126 8.867 -0.741 RESID 61 (V): N 128.224 128.224 124.969 3.255 RESID 61 (V): HA 4.113 4.113 4.445 -0.332 RESID 61 (V): C 175.973 175.973 175.864 0.109 RESID 61 (V): CA 64.276 64.276 61.613 2.663 RESID 61 (V): CB 31.930 31.930 32.225 -0.295 RESID 61 (V): H 8.421 8.421 8.520 -0.099 RESID 62 (T): N 118.454 118.454 117.789 0.665 RESID 62 (T): HA 5.021 5.021 4.787 0.234 RESID 62 (T): C 174.936 174.936 174.140 0.796 RESID 62 (T): CA 61.286 61.286 60.404 0.881 RESID 62 (T): CB 71.133 71.133 72.349 -1.216 RESID 62 (T): H 7.989 7.989 8.836 -0.847 RESID 63 (R): N 118.225 118.225 118.626 -0.401 RESID 63 (R): HA 5.429 5.429 5.260 0.169 RESID 63 (R): C 175.607 175.607 175.010 0.597 RESID 63 (R): CA 52.647 52.647 53.493 -0.846 RESID 63 (R): CB 33.603 33.603 33.729 -0.126 RESID 63 (R): H 9.336 9.336 9.081 0.255 RESID 64 (I): N 119.746 119.746 120.770 -1.024 RESID 64 (I): HA 4.465 4.465 4.357 0.108 RESID 64 (I): C 179.206 179.206 177.093 2.113 RESID 64 (I): CA 60.189 60.189 60.917 -0.728 RESID 64 (I): CB 38.248 38.248 39.568 -1.320 RESID 64 (I): H 8.741 8.741 8.396 0.345 RESID 65 (G): N 116.059 116.059 115.995 0.064 RESID 65 (G): C 174.185 174.185 173.623 0.562 RESID 65 (G): CA 47.671 47.671 45.829 1.842 RESID 65 (G): H 9.316 9.316 9.286 0.030 RESID 66 (S): N 114.840 114.840 114.677 0.163 RESID 66 (S): HA 4.160 4.160 4.203 -0.043 RESID 66 (S): C 170.281 170.281 171.457 -1.176 RESID 66 (S): CA 56.207 56.207 55.454 0.753 RESID 66 (S): CB 63.737 63.737 65.193 -1.456 RESID 66 (S): H 7.412 7.412 7.535 -0.123 RESID 67 (P): HA 2.639 2.639 3.655 -1.016 RESID 67 (P): C 170.030 170.030 174.056 -4.026 RESID 67 (P): CA 59.670 59.670 61.708 -2.038 RESID 67 (P): CB 25.910 25.910 31.009 -5.099 RESID 68 (F): N 111.778 111.778 119.035 -7.257 RESID 68 (F): HA 4.493 4.493 4.366 0.127 RESID 68 (F): C 177.055 177.055 174.113 2.942 RESID 68 (F): CA 55.628 55.628 57.005 -1.377 RESID 68 (F): CB 43.358 43.358 40.585 2.773 RESID 68 (F): H 6.610 6.610 6.931 -0.321 RESID 69 (L): N 119.491 119.491 121.277 -1.786 RESID 69 (L): HA 4.313 4.313 4.617 -0.304 RESID 69 (L): C 176.326 176.326 178.432 -2.106 RESID 69 (L): CA 56.231 56.231 57.349 -1.118 RESID 69 (L): CB 40.870 40.870 41.955 -1.085 RESID 69 (L): H 8.388 8.388 8.435 -0.047 RESID 70 (N): N 112.229 112.229 117.694 -5.465 RESID 70 (N): HA 4.842 4.842 4.645 0.197 RESID 70 (N): C 175.620 175.620 174.861 0.759 RESID 70 (N): CA 51.668 51.668 52.753 -1.085 RESID 70 (N): CB 37.653 37.653 38.434 -0.782 RESID 70 (N): H 7.675 7.675 8.341 -0.666 RESID 71 (A): N 123.955 123.955 122.838 1.117 RESID 71 (A): HA 4.559 4.559 4.270 0.289 RESID 71 (A): C 174.274 174.274 175.344 -1.070 RESID 71 (A): CA 51.470 51.470 51.088 0.382 RESID 71 (A): CB 17.843 17.843 18.042 -0.199 RESID 71 (A): H 7.152 7.152 7.578 -0.426 RESID 72 (P): HA 4.413 4.413 4.269 0.144 RESID 72 (P): C 176.342 176.342 176.183 0.159 RESID 72 (P): CA 63.119 63.119 63.678 -0.559 RESID 72 (P): CB 32.156 32.156 31.813 0.343 RESID 73 (V): N 121.078 121.078 118.994 2.084 RESID 73 (V): HA 4.284 4.284 4.269 0.015 RESID 73 (V): C 177.864 177.864 177.204 0.660 RESID 73 (V): CA 63.277 63.277 60.439 2.838 RESID 73 (V): CB 32.724 32.724 33.757 -1.032 RESID 73 (V): H 8.328 8.328 8.198 0.130 RESID 74 (G): N 114.118 114.118 108.822 5.296 RESID 74 (G): C 173.963 173.963 173.961 0.002 RESID 74 (G): CA 44.785 44.785 44.699 0.086 RESID 74 (G): H 8.781 8.781 8.849 -0.068 RESID 75 (G): N 107.324 107.324 109.327 -2.003 RESID 75 (G): C 173.460 173.460 172.262 1.198 RESID 75 (G): CA 43.748 43.748 44.388 -0.640 RESID 75 (G): H 7.278 7.278 7.916 -0.638 RESID 76 (N): N 119.682 119.682 123.625 -3.943 RESID 76 (N): HA 5.422 5.422 5.097 0.325 RESID 76 (N): C 175.760 175.760 174.081 1.679 RESID 76 (N): CA 52.277 52.277 52.942 -0.665 RESID 76 (N): CB 39.213 39.213 41.629 -2.416 RESID 76 (N): H 8.797 8.797 8.748 0.049 RESID 77 (L): N 129.545 129.545 126.797 2.748 RESID 77 (L): HA 4.871 4.871 5.003 -0.132 RESID 77 (L): C 174.374 174.374 174.183 0.191 RESID 77 (L): CA 52.214 52.214 50.969 1.245 RESID 77 (L): CB 43.071 43.071 44.244 -1.173 RESID 77 (L): H 10.083 10.083 9.050 1.033 RESID 78 (P): HA 4.329 4.329 4.505 -0.176 RESID 78 (P): C 177.553 177.553 176.079 1.474 RESID 78 (P): CA 62.581 62.581 62.110 0.471 RESID 78 (P): CB 32.721 32.721 32.680 0.041 RESID 79 (A): N 125.294 125.294 123.040 2.254 RESID 79 (A): HA 4.260 4.260 4.011 0.249 RESID 79 (A): C 179.984 179.984 177.965 2.019 RESID 79 (A): CA 53.178 53.178 52.167 1.011 RESID 79 (A): CB 18.246 18.246 19.053 -0.807 RESID 79 (A): H 8.585 8.585 8.204 0.381 RESID 80 (G): N 110.970 110.970 111.459 -0.489 RESID 80 (G): C 173.499 173.499 174.038 -0.539 RESID 80 (G): CA 45.954 45.954 44.793 1.161 RESID 80 (G): H 8.004 8.004 8.390 -0.386 RESID 81 (A): N 122.249 122.249 123.727 -1.478 RESID 81 (A): HA 4.251 4.251 4.303 -0.052 RESID 81 (A): C 175.709 175.709 176.088 -0.379 RESID 81 (A): CA 52.765 52.765 52.739 0.027 RESID 81 (A): CB 20.853 20.853 19.384 1.469 RESID 81 (A): H 7.363 7.363 7.297 0.066 RESID 82 (T): N 114.980 114.980 119.627 -4.647 RESID 82 (T): HA 5.171 5.171 5.052 0.119 RESID 82 (T): C 174.618 174.618 173.829 0.789 RESID 82 (T): CA 62.118 62.118 62.086 0.032 RESID 82 (T): CB 70.555 70.555 69.473 1.082 RESID 82 (T): H 8.181 8.181 8.199 -0.018 RESID 83 (I): N 127.480 127.480 128.606 -1.126 RESID 83 (I): HA 4.404 4.404 4.374 0.030 RESID 83 (I): C 173.926 173.926 174.046 -0.120 RESID 83 (I): CA 58.339 58.339 58.867 -0.528 RESID 83 (I): CB 42.228 42.228 41.953 0.275 RESID 83 (I): H 9.627 9.627 9.212 0.415 RESID 84 (V): N 128.246 128.246 127.241 1.005 RESID 84 (V): HA 4.673 4.673 4.507 0.166 RESID 84 (V): C 175.501 175.501 175.142 0.359 RESID 84 (V): CA 62.135 62.135 59.995 2.140 RESID 84 (V): CB 31.656 31.656 32.516 -0.860 RESID 84 (V): H 8.059 8.059 8.383 -0.324 RESID 85 (Y): N 126.862 126.862 125.720 1.142 RESID 85 (Y): HA 5.425 5.425 4.822 0.603 RESID 85 (Y): C 174.273 174.273 174.465 -0.192 RESID 85 (Y): CA 55.811 55.811 55.757 0.055 RESID 85 (Y): CB 42.276 42.276 40.224 2.052 RESID 85 (Y): H 8.840 8.840 8.712 0.128 RESID 86 (D): N 115.086 115.086 116.666 -1.580 RESID 86 (D): HA 5.468 5.468 5.113 0.355 RESID 86 (D): C 177.943 177.943 175.902 2.041 RESID 86 (D): CA 54.203 54.203 53.031 1.172 RESID 86 (D): CB 43.575 43.575 42.795 0.779 RESID 86 (D): H 8.843 8.843 8.629 0.214 RESID 87 (E): N 124.208 124.208 119.208 5.000 RESID 87 (E): HA 5.115 5.115 5.244 -0.129 RESID 87 (E): C 173.613 173.613 174.352 -0.739 RESID 87 (E): CA 55.772 55.772 55.860 -0.088 RESID 87 (E): CB 35.507 35.507 33.569 1.938 RESID 87 (E): H 8.121 8.121 7.772 0.349 RESID 88 (V): N 121.754 121.754 125.887 -4.133 RESID 88 (V): HA 5.714 5.714 4.882 0.832 RESID 88 (V): C 175.480 175.480 174.828 0.652 RESID 88 (V): CA 59.770 59.770 60.502 -0.732 RESID 88 (V): CB 35.644 35.644 34.188 1.456 RESID 88 (V): H 8.822 8.822 9.196 -0.374 RESID 89 (C): N 118.234 118.234 124.827 -6.593 RESID 89 (C): HA 6.299 6.299 6.179 0.120 RESID 89 (C): C 174.126 174.126 173.665 0.461 RESID 89 (C): CA 56.085 56.085 55.725 0.360 RESID 89 (C): CB 33.104 33.104 31.603 1.501 RESID 89 (C): H 9.404 9.404 9.600 -0.196 RESID 90 (I): N 122.085 122.085 123.276 -1.191 RESID 90 (I): HA 5.233 5.233 4.430 0.803 RESID 90 (I): C 176.210 176.210 174.524 1.686 RESID 90 (I): CA 61.559 61.559 60.988 0.571 RESID 90 (I): CB 41.489 41.489 38.773 2.716 RESID 90 (I): H 9.773 9.773 9.241 0.532 RESID 91 (Q): N 125.884 125.884 127.549 -1.665 RESID 91 (Q): HA 4.619 4.619 4.726 -0.107 RESID 91 (Q): C 176.019 176.019 174.367 1.652 RESID 91 (Q): CA 55.222 55.222 53.446 1.776 RESID 91 (Q): CB 31.193 31.193 32.112 -0.919 RESID 91 (Q): H 8.910 8.910 8.215 0.695 RESID 92 (A): N 131.300 131.300 130.083 1.217 RESID 92 (A): HA 4.524 4.524 4.058 0.466 RESID 92 (A): C 178.514 178.514 177.346 1.168 RESID 92 (A): CA 53.466 53.466 53.858 -0.391 RESID 92 (A): CB 18.269 18.269 17.630 0.639 RESID 92 (A): H 9.888 9.888 8.916 0.972 RESID 93 (G): N 107.622 107.622 113.241 -5.619 RESID 93 (G): C 174.796 174.796 173.489 1.307 RESID 93 (G): CA 46.470 46.470 44.981 1.488 RESID 93 (G): H 9.675 9.675 8.592 1.083 RESID 94 (H): N 118.233 118.233 119.502 -1.269 RESID 94 (H): HA 4.826 4.826 5.211 -0.385 RESID 94 (H): C 173.575 173.575 172.716 0.859 RESID 94 (H): CA 56.220 56.220 55.644 0.576 RESID 94 (H): CB 31.733 31.733 34.160 -2.427 RESID 94 (H): H 8.337 8.337 8.521 -0.184 RESID 95 (I): N 118.964 118.964 121.258 -2.294 RESID 95 (I): HA 5.211 5.211 4.533 0.678 RESID 95 (I): C 174.555 174.555 173.720 0.835 RESID 95 (I): CA 60.982 60.982 59.705 1.277 RESID 95 (I): CB 38.783 38.783 40.125 -1.342 RESID 95 (I): H 8.116 8.116 8.066 0.050 RESID 96 (W): N 127.092 127.092 129.522 -2.430 RESID 96 (W): HA 5.477 5.477 5.551 -0.074 RESID 96 (W): C 176.216 176.216 176.957 -0.741 RESID 96 (W): CA 54.243 54.243 55.097 -0.854 RESID 96 (W): CB 31.768 31.768 31.048 0.720 RESID 96 (W): H 9.869 9.869 9.221 0.648 RESID 97 (I): N 113.283 113.283 120.233 -6.950 RESID 97 (I): HA 5.472 5.472 5.115 0.357 RESID 97 (I): C 175.278 175.278 175.281 -0.003 RESID 97 (I): CA 59.184 59.184 59.208 -0.024 RESID 97 (I): CB 39.649 39.649 39.456 0.193 RESID 97 (I): H 8.893 8.893 9.245 -0.352 RESID 98 (G): N 109.684 109.684 113.616 -3.932 RESID 98 (G): C 172.048 172.048 172.404 -0.356 RESID 98 (G): CA 45.120 45.120 43.560 1.560 RESID 98 (G): H 9.043 9.043 9.183 -0.140 RESID 99 (Y): N 117.809 117.809 121.312 -3.503 RESID 99 (Y): HA 4.908 4.908 5.169 -0.261 RESID 99 (Y): C 172.626 172.626 173.525 -0.899 RESID 99 (Y): CA 56.259 56.259 54.568 1.691 RESID 99 (Y): CB 40.147 40.147 41.123 -0.976 RESID 99 (Y): H 8.434 8.434 8.772 -0.338 RESID 100 (N): N 117.139 117.139 121.877 -4.738 RESID 100 (N): HA 5.286 5.286 4.942 0.344 RESID 100 (N): C 175.315 175.315 174.892 0.423 RESID 100 (N): CA 51.986 51.986 52.054 -0.068 RESID 100 (N): CB 39.375 39.375 39.489 -0.114 RESID 100 (N): H 8.844 8.844 8.624 0.220 RESID 101 (A): N 126.218 126.218 129.353 -3.135 RESID 101 (A): HA 4.637 4.637 4.642 -0.005 RESID 101 (A): C 179.095 179.095 178.787 0.308 RESID 101 (A): CA 51.212 51.212 51.386 -0.174 RESID 101 (A): CB 20.642 20.642 20.145 0.497 RESID 101 (A): H 8.870 8.870 8.832 0.038 RESID 102 (Y): N 121.067 121.067 120.836 0.231 RESID 102 (Y): HA 4.339 4.339 4.169 0.170 RESID 102 (Y): C 175.986 175.986 176.242 -0.256 RESID 102 (Y): CA 60.144 60.144 60.674 -0.530 RESID 102 (Y): CB 37.653 37.653 37.759 -0.106 RESID 102 (Y): H 8.720 8.720 8.857 -0.137 RESID 103 (N): N 115.289 115.289 117.974 -2.685 RESID 103 (N): HA 4.412 4.412 4.608 -0.196 RESID 103 (N): C 175.963 175.963 175.847 0.116 RESID 103 (N): CA 52.246 52.246 52.707 -0.461 RESID 103 (N): CB 37.245 37.245 38.460 -1.215 RESID 103 (N): H 7.490 7.490 7.278 0.212 RESID 104 (G): N 107.204 107.204 106.164 1.040 RESID 104 (G): C 174.620 174.620 173.419 1.201 RESID 104 (G): CA 45.128 45.128 45.066 0.062 RESID 104 (G): H 8.020 8.020 8.206 -0.186 RESID 105 (N): N 118.581 118.581 118.059 0.522 RESID 105 (N): HA 4.576 4.576 4.690 -0.114 RESID 105 (N): C 173.805 173.805 173.948 -0.143 RESID 105 (N): CA 53.030 53.030 52.679 0.351 RESID 105 (N): CB 38.984 38.984 39.604 -0.620 RESID 105 (N): H 7.703 7.703 7.579 0.124 RESID 106 (R): N 123.191 123.191 124.038 -0.847 RESID 106 (R): HA 4.564 4.564 4.474 0.090 RESID 106 (R): C 174.360 174.360 174.889 -0.529 RESID 106 (R): CA 54.662 54.662 55.334 -0.672 RESID 106 (R): CB 30.607 30.607 29.989 0.618 RESID 106 (R): H 8.635 8.635 8.651 -0.016 RESID 107 (V): N 128.482 128.482 126.819 1.663 RESID 107 (V): HA 4.553 4.553 4.526 0.027 RESID 107 (V): C 172.290 172.290 174.104 -1.814 RESID 107 (V): CA 60.684 60.684 60.496 0.188 RESID 107 (V): CB 34.477 34.477 32.640 1.837 RESID 107 (V): H 8.668 8.668 8.598 0.070 RESID 108 (Y): N 119.055 119.055 125.304 -6.249 RESID 108 (Y): HA 5.493 5.493 5.553 -0.059 RESID 108 (Y): C 175.215 175.215 175.124 0.091 RESID 108 (Y): CA 56.572 56.572 56.310 0.262 RESID 108 (Y): CB 42.435 42.435 41.237 1.198 RESID 108 (Y): H 8.944 8.944 9.315 -0.371 RESID 109 (C): N 124.377 124.377 122.213 2.164 RESID 109 (C): HA 5.445 5.445 5.111 0.334 RESID 109 (C): C 171.899 171.899 173.633 -1.734 RESID 109 (C): CA 54.165 54.165 55.470 -1.305 RESID 109 (C): CB 29.803 29.803 31.442 -1.639 RESID 109 (C): H 9.675 9.675 9.172 0.503 RESID 110 (P): HA 4.179 4.179 3.032 1.147 RESID 110 (P): C 175.490 175.490 177.291 -1.801 RESID 110 (P): CA 62.598 62.598 63.914 -1.316 RESID 110 (P): CB 29.456 29.456 30.870 -1.415 RESID 111 (V): N 109.293 109.293 110.956 -1.663 RESID 111 (V): HA 4.409 4.409 3.464 0.945 RESID 111 (V): C 173.598 173.598 174.077 -0.479 RESID 111 (V): CA 61.093 61.093 64.932 -3.839 RESID 111 (V): CB 33.521 33.521 30.173 3.348 RESID 111 (V): H 8.382 8.382 7.357 1.025 RESID 112 (R): N 110.825 110.825 116.352 -5.527 RESID 112 (R): HA 3.158 3.158 4.670 -1.512 RESID 112 (R): C 175.480 175.480 175.124 0.356 RESID 112 (R): CA 54.449 54.449 53.554 0.895 RESID 112 (R): CB 32.146 32.146 33.404 -1.258 RESID 112 (R): H 6.735 6.735 7.984 -1.249 RESID 113 (T): N 111.002 111.002 120.160 -9.158 RESID 113 (T): HA 4.238 4.238 4.260 -0.022 RESID 113 (T): C 174.123 174.123 173.885 0.238 RESID 113 (T): CA 62.468 62.468 64.598 -2.130 RESID 113 (T): CB 70.502 70.502 69.252 1.250 RESID 113 (T): H 8.898 8.898 7.747 1.151 RESID 114 (C): N 119.522 119.522 125.280 -5.758 RESID 114 (C): HA 4.515 4.515 5.677 -1.162 RESID 114 (C): C 172.669 172.669 173.264 -0.595 RESID 114 (C): CA 59.617 59.617 57.422 2.195 RESID 114 (C): CB 29.545 29.545 30.995 -1.450 RESID 114 (C): H 7.936 7.936 8.654 -0.718 RESID 115 (Q): N 129.342 129.342 123.949 5.393 RESID 115 (Q): HA 4.628 4.628 4.588 0.040 RESID 115 (Q): C 175.456 175.456 174.674 0.782 RESID 115 (Q): CA 54.242 54.242 54.832 -0.590 RESID 115 (Q): CB 31.176 31.176 31.717 -0.541 RESID 115 (Q): H 7.963 7.963 8.241 -0.278 RESID 116 (G): N 112.311 112.311 109.228 3.083 RESID 116 (G): C 171.907 171.907 172.177 -0.270 RESID 116 (G): CA 44.217 44.217 45.095 -0.878 RESID 116 (G): H 8.591 8.591 8.361 0.230 RESID 117 (V): N 110.113 110.113 115.141 -5.028 RESID 117 (V): HA 4.138 4.138 4.569 -0.431 RESID 117 (V): C 171.857 171.857 173.336 -1.479 RESID 117 (V): CA 57.957 57.957 57.556 0.401 RESID 117 (V): CB 32.549 32.549 33.667 -1.119 RESID 117 (V): H 7.745 7.745 7.795 -0.050 RESID 118 (P): HA 4.496 4.496 3.968 0.528 RESID 118 (P): CA 61.490 61.490 62.575 -1.085 RESID 118 (P): CB 29.760 29.760 30.574 -0.814 RESID 119 (P): HA 4.376 4.376 4.239 0.137 RESID 119 (P): C 176.006 176.006 176.239 -0.233 RESID 119 (P): CA 64.156 64.156 63.125 1.031 RESID 119 (P): CB 34.035 34.035 32.947 1.088 RESID 120 (N): N 124.472 124.472 120.292 4.180 RESID 120 (N): HA 4.904 4.904 4.588 0.316 RESID 120 (N): C 172.963 172.963 173.818 -0.855 RESID 120 (N): CA 53.115 53.115 53.242 -0.127 RESID 120 (N): CB 39.227 39.227 38.129 1.098 RESID 120 (N): H 8.414 8.414 7.843 0.571 RESID 121 (H): N 120.276 120.276 119.692 0.584 RESID 121 (H): HA 4.427 4.427 4.965 -0.538 RESID 121 (H): C 174.788 174.788 174.349 0.439 RESID 121 (H): CA 55.700 55.700 53.457 2.243 RESID 121 (H): CB 30.708 30.708 31.182 -0.474 RESID 121 (H): H 8.591 8.591 7.668 0.923 RESID 122 (I): N 120.474 120.474 125.094 -4.620 RESID 122 (I): HA 4.345 4.345 4.282 0.063 RESID 122 (I): C 174.718 174.718 174.623 0.095 RESID 122 (I): CA 58.130 58.130 57.569 0.562 RESID 122 (I): CB 39.770 39.770 36.825 2.945 RESID 122 (I): H 8.883 8.883 9.106 -0.223 RESID 123 (P): HA 4.496 4.496 4.897 -0.401 RESID 123 (P): C 177.104 177.104 176.374 0.730 RESID 123 (P): CA 62.607 62.607 61.953 0.654 RESID 123 (P): CB 32.529 32.529 32.267 0.262 RESID 124 (G): N 111.030 111.030 113.084 -2.054 RESID 124 (G): C 173.906 173.906 173.471 0.435 RESID 124 (G): CA 43.117 43.117 43.589 -0.472 RESID 124 (G): H 8.553 8.553 8.768 -0.215 RESID 125 (V): N 121.916 121.916 122.408 -0.492 RESID 125 (V): HA 3.920 3.920 3.885 0.035 RESID 125 (V): C 176.148 176.148 174.744 1.404 RESID 125 (V): CA 63.638 63.638 61.739 1.899 RESID 125 (V): CB 32.118 32.118 31.463 0.655 RESID 125 (V): H 8.493 8.493 8.071 0.422 RESID 126 (A): N 127.872 127.872 129.741 -1.869 RESID 126 (A): HA 4.490 4.490 4.402 0.088 RESID 126 (A): C 179.447 179.447 177.095 2.352 RESID 126 (A): CA 52.669 52.669 51.144 1.525 RESID 126 (A): CB 20.628 20.628 20.123 0.505 RESID 126 (A): H 8.835 8.835 8.379 0.456 RESID 127 (W): N 121.928 121.928 125.022 -3.094 RESID 127 (W): HA 5.113 5.113 4.843 0.270 RESID 127 (W): C 174.684 174.684 175.271 -0.587 RESID 127 (W): CA 55.629 55.629 56.953 -1.324 RESID 127 (W): CB 28.154 28.154 29.631 -1.477 RESID 127 (W): H 8.555 8.555 8.477 0.078 RESID 128 (G): N 103.981 103.981 105.435 -1.454 RESID 128 (G): C 171.694 171.694 172.578 -0.884 RESID 128 (G): CA 45.689 45.689 44.656 1.033 RESID 128 (G): H 7.280 7.280 7.615 -0.335 RESID 129 (V): N 119.078 119.078 120.084 -1.006 RESID 129 (V): HA 4.343 4.343 4.515 -0.172 RESID 129 (V): C 173.255 173.255 174.722 -1.467 RESID 129 (V): CA 60.661 60.661 60.316 0.345 RESID 129 (V): CB 35.551 35.551 34.473 1.078 RESID 129 (V): H 8.274 8.274 8.514 -0.240 RESID 130 (F): N 122.633 122.633 124.691 -2.058 RESID 130 (F): HA 5.544 5.544 5.419 0.125 RESID 130 (F): C 175.771 175.771 175.898 -0.127 RESID 130 (F): CA 57.176 57.176 57.092 0.084 RESID 130 (F): CB 40.670 40.670 42.400 -1.730 RESID 130 (F): H 8.464 8.464 8.739 -0.275 N HA C CA CB H RESID 3 (A): -1.996 -0.828 0.447 1.504 -2.103 0.219 RESID 4 (K): 2.002 0.300 -0.930 -1.961 2.093 -0.478 RESID 5 (N): 0.681 -0.048 -1.220 -1.588 -0.825 0.219 RESID 6 (Y): 0.749 -0.253 -0.006 2.347 2.184 0.315 RESID 7 (M): 2.367 0.382 1.017 -1.147 0.706 0.080 RESID 8 (D): 0.911 -0.491 0.837 0.967 -0.472 -0.099 RESID 9 (K): -4.988 -0.255 0.235 2.227 -0.450 -0.635 RESID 10 (G): -6.319 ----- 0.599 -0.164 ----- -0.315 RESID 11 (T): -2.545 -0.051 1.870 -0.195 0.235 0.020 RESID 12 (S): -1.857 0.186 -0.409 -0.654 1.014 -0.449 RESID 13 (S): -2.143 0.231 0.609 -0.603 0.264 -0.245 RESID 14 (S): 0.564 0.177 1.187 -0.006 0.850 0.247 RESID 15 (T): -2.138 -0.100 0.119 -0.357 0.963 -0.108 RESID 16 (V): -6.719 -0.114 0.232 0.691 1.905 -0.578 RESID 17 (V): 0.747 0.608 0.047 -3.026 1.567 -0.379 RESID 18 (K): 8.582 -0.093 1.267 0.011 -1.276 0.371 RESID 19 (D): 3.802 -0.175 1.867 0.384 -1.457 0.394 RESID 20 (G): -0.716 ----- 0.870 -0.757 ----- -0.276 RESID 21 (K): -0.186 -0.076 0.012 0.164 1.980 -0.225 RESID 22 (T): 4.555 0.180 -0.319 -0.816 0.778 0.230 RESID 24 (S): ----- -0.038 -0.369 0.771 0.119 ----- RESID 25 (A): 2.445 0.256 0.489 -0.415 1.586 -0.354 RESID 26 (S): 1.699 0.193 -0.627 -0.798 0.423 -0.079 RESID 27 (T): 4.697 -0.026 -0.103 0.808 0.448 0.558 RESID 28 (P): ----- -0.141 0.654 0.512 0.534 ----- RESID 29 (A): 0.396 0.082 0.178 -0.273 1.149 0.611 RESID 30 (T): -0.712 0.393 -0.329 -2.742 2.886 -0.525 RESID 31 (R): 2.677 0.067 -0.756 -3.452 1.487 -0.387 RESID 32 (P): ----- -0.157 1.035 1.144 -0.259 ----- RESID 33 (V): -1.654 0.003 1.520 -0.309 3.148 -0.064 RESID 34 (T): -0.307 -0.302 -0.156 0.845 -0.757 0.078 RESID 35 (G): -0.567 ----- -1.555 -0.805 ----- 0.001 RESID 36 (S): 2.206 -0.212 0.370 1.294 0.305 0.449 RESID 37 (W): -1.703 -0.244 0.066 1.112 1.103 0.364 RESID 38 (K): -2.770 -0.163 -1.727 1.269 0.807 -0.325 RESID 39 (K): -3.865 0.524 1.278 -1.792 0.283 -0.269 RESID 40 (N): 0.187 0.059 0.930 -1.357 -1.650 -0.517 RESID 41 (Q): -2.739 0.054 -1.003 -0.237 -0.332 -0.102 RESID 42 (Y): 2.099 0.216 -0.851 -1.179 -0.446 0.096 RESID 43 (G): -1.700 ----- -0.758 -0.240 ----- 0.045 RESID 44 (T): 4.827 -0.335 0.365 -0.812 -1.255 0.613 RESID 45 (W): 3.245 0.458 0.275 -0.141 -0.016 -0.528 RESID 46 (Y): 3.764 0.126 0.034 0.998 1.518 0.723 RESID 47 (K): 0.423 -0.257 -1.558 1.055 -0.169 -0.357 RESID 48 (P): ----- -0.169 0.749 -0.200 0.426 ----- RESID 49 (E): 0.827 -0.474 -3.682 2.311 0.342 -0.186 RESID 50 (N): -2.308 -0.040 -0.623 -1.095 0.613 -0.527 RESID 51 (A): -1.999 -0.156 -1.668 0.672 -2.244 -1.162 RESID 52 (T): -1.528 0.079 -0.231 0.281 0.661 0.095 RESID 53 (F): 1.909 -0.053 0.126 -0.672 -0.147 0.230 RESID 54 (V): 0.032 -0.156 1.955 0.028 -1.777 -0.040 RESID 55 (N): 0.834 -0.031 1.359 0.116 -0.750 0.680 RESID 56 (G): -0.519 ----- -1.134 -1.335 ----- -0.439 RESID 57 (N): -3.457 -0.138 -0.802 0.383 -0.446 0.139 RESID 58 (Q): -1.727 0.245 -1.275 -0.152 1.079 -0.444 RESID 59 (P): ----- 0.325 0.247 -0.870 0.576 ----- RESID 60 (I): -5.393 0.063 -0.266 0.432 3.042 -0.741 RESID 61 (V): 3.255 -0.332 0.109 2.663 -0.295 -0.099 RESID 62 (T): 0.665 0.234 0.796 0.881 -1.216 -0.847 RESID 63 (R): -0.401 0.169 0.597 -0.846 -0.126 0.255 RESID 64 (I): -1.024 0.108 2.113 -0.728 -1.320 0.345 RESID 65 (G): 0.064 ----- 0.562 1.842 ----- 0.030 RESID 66 (S): 0.163 -0.043 -1.176 0.753 -1.456 -0.123 RESID 67 (P): ----- -1.016 -4.026 -2.038 -5.099 ----- RESID 68 (F): -7.257 0.127 2.942 -1.377 2.773 -0.321 RESID 69 (L): -1.786 -0.304 -2.106 -1.118 -1.085 -0.047 RESID 70 (N): -5.465 0.197 0.759 -1.085 -0.782 -0.666 RESID 71 (A): 1.117 0.289 -1.070 0.382 -0.199 -0.426 RESID 72 (P): ----- 0.144 0.159 -0.559 0.343 ----- RESID 73 (V): 2.084 0.015 0.660 2.838 -1.032 0.130 RESID 74 (G): 5.296 ----- 0.002 0.086 ----- -0.068 RESID 75 (G): -2.003 ----- 1.198 -0.640 ----- -0.638 RESID 76 (N): -3.943 0.325 1.679 -0.665 -2.416 0.049 RESID 77 (L): 2.748 -0.132 0.191 1.245 -1.173 1.033 RESID 78 (P): ----- -0.176 1.474 0.471 0.041 ----- RESID 79 (A): 2.254 0.249 2.019 1.011 -0.807 0.381 RESID 80 (G): -0.489 ----- -0.539 1.161 ----- -0.386 RESID 81 (A): -1.478 -0.052 -0.379 0.027 1.469 0.066 RESID 82 (T): -4.647 0.119 0.789 0.032 1.082 -0.018 RESID 83 (I): -1.126 0.030 -0.120 -0.528 0.275 0.415 RESID 84 (V): 1.005 0.166 0.359 2.140 -0.860 -0.324 RESID 85 (Y): 1.142 0.603 -0.192 0.055 2.052 0.128 RESID 86 (D): -1.580 0.355 2.041 1.172 0.779 0.214 RESID 87 (E): 5.000 -0.129 -0.739 -0.088 1.938 0.349 RESID 88 (V): -4.133 0.832 0.652 -0.732 1.456 -0.374 RESID 89 (C): -6.593 0.120 0.461 0.360 1.501 -0.196 RESID 90 (I): -1.191 0.803 1.686 0.571 2.716 0.532 RESID 91 (Q): -1.665 -0.107 1.652 1.776 -0.919 0.695 RESID 92 (A): 1.217 0.466 1.168 -0.391 0.639 0.972 RESID 93 (G): -5.619 ----- 1.307 1.488 ----- 1.083 RESID 94 (H): -1.269 -0.385 0.859 0.576 -2.427 -0.184 RESID 95 (I): -2.294 0.678 0.835 1.277 -1.342 0.050 RESID 96 (W): -2.430 -0.074 -0.741 -0.854 0.720 0.648 RESID 97 (I): -6.950 0.357 -0.003 -0.024 0.193 -0.352 RESID 98 (G): -3.932 ----- -0.356 1.560 ----- -0.140 RESID 99 (Y): -3.503 -0.261 -0.899 1.691 -0.976 -0.338 RESID 100 (N): -4.738 0.344 0.423 -0.068 -0.114 0.220 RESID 101 (A): -3.135 -0.005 0.308 -0.174 0.497 0.038 RESID 102 (Y): 0.231 0.170 -0.256 -0.530 -0.106 -0.137 RESID 103 (N): -2.685 -0.196 0.116 -0.461 -1.215 0.212 RESID 104 (G): 1.040 ----- 1.201 0.062 ----- -0.186 RESID 105 (N): 0.522 -0.114 -0.143 0.351 -0.620 0.124 RESID 106 (R): -0.847 0.090 -0.529 -0.672 0.618 -0.016 RESID 107 (V): 1.663 0.027 -1.814 0.188 1.837 0.070 RESID 108 (Y): -6.249 -0.059 0.091 0.262 1.198 -0.371 RESID 109 (C): 2.164 0.334 -1.734 -1.305 -1.639 0.503 RESID 110 (P): ----- 1.147 -1.801 -1.316 -1.415 ----- RESID 111 (V): -1.663 0.945 -0.479 -3.839 3.348 1.025 RESID 112 (R): -5.527 -1.512 0.356 0.895 -1.258 -1.249 RESID 113 (T): -9.158 -0.022 0.238 -2.130 1.250 1.151 RESID 114 (C): -5.758 -1.162 -0.595 2.195 -1.450 -0.718 RESID 115 (Q): 5.393 0.040 0.782 -0.590 -0.541 -0.278 RESID 116 (G): 3.083 ----- -0.270 -0.878 ----- 0.230 RESID 117 (V): -5.028 -0.431 -1.479 0.401 -1.119 -0.050 RESID 118 (P): ----- 0.528 ----- -1.085 -0.814 ----- RESID 119 (P): ----- 0.137 -0.233 1.031 1.088 ----- RESID 120 (N): 4.180 0.316 -0.855 -0.127 1.098 0.571 RESID 121 (H): 0.584 -0.538 0.439 2.243 -0.474 0.923 RESID 122 (I): -4.620 0.063 0.095 0.562 2.945 -0.223 RESID 123 (P): ----- -0.401 0.730 0.654 0.262 ----- RESID 124 (G): -2.054 ----- 0.435 -0.472 ----- -0.215 RESID 125 (V): -0.492 0.035 1.404 1.899 0.655 0.422 RESID 126 (A): -1.869 0.088 2.352 1.525 0.505 0.456 RESID 127 (W): -3.094 0.270 -0.587 -1.324 -1.477 0.078 RESID 128 (G): -1.454 ----- -0.884 1.033 ----- -0.335 RESID 129 (V): -1.006 -0.172 -1.467 0.345 1.078 -0.240 RESID 130 (F): -2.058 0.125 -0.127 0.084 -1.730 -0.275 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 115 Average Difference: 0.806 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 143 Average Difference: -0.028 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 127 Average Difference: -0.098 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 128 Average Difference: -0.047 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 113 Average Difference: -0.137 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 115 Average Difference: 0.004 +/- 0.454 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.819 -0.053 RESID 2 (N): C 174.930 174.930 174.097 0.833 RESID 2 (N): CA 53.209 53.209 52.940 0.269 RESID 2 (N): CB 39.213 39.213 38.255 0.958 RESID 3 (A): N 124.643 124.643 124.972 -0.329 RESID 3 (A): HA 4.264 4.264 4.404 -0.140 RESID 3 (A): C 177.790 177.790 177.429 0.361 RESID 3 (A): CA 52.837 52.837 52.185 0.652 RESID 3 (A): CB 19.240 19.240 19.836 -0.596 RESID 3 (A): H 8.386 8.386 8.101 0.285 RESID 4 (K): N 120.203 120.203 121.927 -1.724 RESID 4 (K): HA 4.223 4.223 4.220 0.003 RESID 4 (K): C 176.230 176.230 176.220 0.010 RESID 4 (K): CA 56.534 56.534 56.377 0.158 RESID 4 (K): CB 32.811 32.811 32.452 0.359 RESID 4 (K): H 8.300 8.300 8.441 -0.141 RESID 5 (N): N 119.229 119.229 122.055 -2.826 RESID 5 (N): HA 4.668 4.668 4.318 0.350 RESID 5 (N): C 175.033 175.033 173.416 1.617 RESID 5 (N): CA 53.125 53.125 53.675 -0.550 RESID 5 (N): CB 38.777 38.777 38.058 0.719 RESID 5 (N): H 8.320 8.320 8.655 -0.335 RESID 6 (Y): N 120.593 120.593 121.560 -0.967 RESID 6 (Y): HA 4.510 4.510 4.663 -0.153 RESID 6 (Y): C 175.554 175.554 175.429 0.125 RESID 6 (Y): CA 58.213 58.213 56.683 1.530 RESID 6 (Y): CB 38.601 38.601 39.487 -0.886 RESID 6 (Y): H 8.087 8.087 7.675 0.412 RESID 7 (M): N 121.477 121.477 123.965 -2.488 RESID 7 (M): HA 4.391 4.391 4.300 0.091 RESID 7 (M): C 175.609 175.609 175.272 0.337 RESID 7 (M): CA 55.494 55.494 55.271 0.223 RESID 7 (M): CB 32.970 32.970 31.859 1.111 RESID 7 (M): H 8.121 8.121 8.667 -0.546 RESID 8 (D): N 121.704 121.704 122.468 -0.764 RESID 8 (D): HA 4.555 4.555 4.607 -0.052 RESID 8 (D): C 176.344 176.344 176.771 -0.427 RESID 8 (D): CA 54.471 54.471 55.701 -1.230 RESID 8 (D): CB 41.322 41.322 41.153 0.169 RESID 8 (D): H 8.189 8.189 8.523 -0.334 RESID 9 (K): N 122.168 122.168 119.149 3.019 RESID 9 (K): HA 4.307 4.307 3.999 0.308 RESID 9 (K): C 177.267 177.267 175.624 1.643 RESID 9 (K): CA 56.622 56.622 56.719 -0.097 RESID 9 (K): CB 32.765 32.765 31.436 1.329 RESID 9 (K): H 8.335 8.335 8.422 -0.087 RESID 10 (G): N 109.505 109.505 111.651 -2.146 RESID 10 (G): C 174.568 174.568 175.032 -0.464 RESID 10 (G): CA 45.583 45.583 45.345 0.238 RESID 10 (G): H 8.497 8.497 8.195 0.302 RESID 11 (T): N 113.312 113.312 115.797 -2.485 RESID 11 (T): HA 4.396 4.396 4.198 0.198 RESID 11 (T): C 174.719 174.719 175.411 -0.692 RESID 11 (T): CA 61.779 61.779 63.535 -1.756 RESID 11 (T): CB 69.963 69.963 69.138 0.825 RESID 11 (T): H 8.081 8.081 8.039 0.042 RESID 12 (S): N 118.272 118.272 117.314 0.958 RESID 12 (S): HA 4.499 4.499 4.606 -0.107 RESID 12 (S): C 174.766 174.766 174.334 0.432 RESID 12 (S): CA 58.432 58.432 58.549 -0.117 RESID 12 (S): CB 63.986 63.986 62.245 1.741 RESID 12 (S): H 8.413 8.413 8.198 0.215 RESID 13 (S): N 118.106 118.106 120.867 -2.761 RESID 13 (S): HA 4.518 4.518 4.568 -0.050 RESID 13 (S): C 174.674 174.674 174.967 -0.293 RESID 13 (S): CA 58.607 58.607 59.192 -0.585 RESID 13 (S): CB 63.869 63.869 64.302 -0.433 RESID 13 (S): H 8.414 8.414 8.319 0.095 RESID 14 (S): N 117.724 117.724 119.128 -1.404 RESID 14 (S): HA 4.535 4.535 4.610 -0.075 RESID 14 (S): C 174.743 174.743 173.753 0.990 RESID 14 (S): CA 58.630 58.630 58.796 -0.166 RESID 14 (S): CB 63.798 63.798 62.928 0.870 RESID 14 (S): H 8.379 8.379 8.436 -0.057 RESID 15 (T): N 116.549 116.549 120.123 -3.574 RESID 15 (T): HA 4.336 4.336 4.535 -0.199 RESID 15 (T): C 174.310 174.310 173.780 0.530 RESID 15 (T): CA 62.161 62.161 61.897 0.264 RESID 15 (T): CB 69.603 69.603 70.723 -1.120 RESID 15 (T): H 8.195 8.195 7.880 0.315 RESID 16 (V): N 123.406 123.406 123.625 -0.219 RESID 16 (V): HA 4.102 4.102 4.446 -0.344 RESID 16 (V): C 175.934 175.934 176.371 -0.437 RESID 16 (V): CA 62.512 62.512 61.360 1.152 RESID 16 (V): CB 32.738 32.738 32.743 -0.005 RESID 16 (V): H 8.121 8.121 8.070 0.051 RESID 17 (V): N 125.445 125.445 121.089 4.356 RESID 17 (V): HA 4.085 4.085 3.929 0.157 RESID 17 (V): C 176.102 176.102 176.315 -0.213 RESID 17 (V): CA 62.279 62.279 64.170 -1.891 RESID 17 (V): CB 32.677 32.677 32.056 0.621 RESID 17 (V): H 8.293 8.293 8.268 0.025 RESID 18 (K): N 126.281 126.281 116.992 9.289 RESID 18 (K): HA 4.342 4.342 4.381 -0.039 RESID 18 (K): C 176.138 176.138 174.642 1.496 RESID 18 (K): CA 56.205 56.205 56.198 0.007 RESID 18 (K): CB 33.146 33.146 33.778 -0.632 RESID 18 (K): H 8.478 8.478 7.503 0.975 RESID 19 (D): N 121.904 121.904 122.188 -0.284 RESID 19 (D): HA 4.564 4.564 4.724 -0.160 RESID 19 (D): C 176.698 176.698 176.184 0.514 RESID 19 (D): CA 54.385 54.385 54.439 -0.054 RESID 19 (D): CB 41.223 41.223 42.242 -1.018 RESID 19 (D): H 8.379 8.379 8.536 -0.157 RESID 20 (G): N 109.177 109.177 108.381 0.796 RESID 20 (G): C 174.374 174.374 175.713 -1.339 RESID 20 (G): CA 45.638 45.638 46.282 -0.644 RESID 20 (G): H 8.390 8.390 8.459 -0.069 RESID 21 (K): N 120.814 120.814 121.171 -0.357 RESID 21 (K): HA 4.389 4.389 4.335 0.054 RESID 21 (K): C 177.041 177.041 177.127 -0.086 RESID 21 (K): CA 56.576 56.576 57.130 -0.554 RESID 21 (K): CB 33.090 33.090 32.941 0.149 RESID 21 (K): H 8.229 8.229 8.107 0.122 RESID 22 (T): N 115.105 115.105 118.788 -3.683 RESID 22 (T): HA 4.393 4.393 4.194 0.199 RESID 22 (T): C 174.607 174.607 174.942 -0.335 RESID 22 (T): CA 61.880 61.880 63.554 -1.674 RESID 22 (T): CB 69.736 69.736 68.383 1.353 RESID 22 (T): H 8.237 8.237 8.836 -0.599 RESID 24 (S): HA 4.486 4.486 4.412 0.074 RESID 24 (S): C 174.299 174.299 173.759 0.540 RESID 24 (S): CA 58.547 58.547 58.353 0.194 RESID 24 (S): CB 63.787 63.787 63.025 0.762 RESID 25 (A): N 125.891 125.891 130.585 -4.694 RESID 25 (A): HA 4.376 4.376 4.337 0.039 RESID 25 (A): C 177.660 177.660 177.268 0.392 RESID 25 (A): CA 52.629 52.629 51.564 1.065 RESID 25 (A): CB 19.291 19.291 18.925 0.366 RESID 25 (A): H 8.328 8.328 8.355 -0.027 RESID 26 (S): N 115.155 115.155 120.511 -5.356 RESID 26 (S): HA 4.486 4.486 4.281 0.205 RESID 26 (S): C 174.291 174.291 174.835 -0.544 RESID 26 (S): CA 58.237 58.237 59.467 -1.230 RESID 26 (S): CB 63.917 63.917 63.716 0.201 RESID 26 (S): H 8.267 8.267 8.332 -0.065 RESID 27 (T): N 118.324 118.324 112.017 6.307 RESID 27 (T): HA 4.627 4.627 4.134 0.493 RESID 27 (T): C 172.782 172.782 172.729 0.053 RESID 27 (T): CA 59.748 59.748 61.761 -2.013 RESID 27 (T): CB 69.702 69.702 67.796 1.906 RESID 27 (T): H 8.164 8.164 8.300 -0.136 RESID 28 (P): HA 4.403 4.403 4.371 0.032 RESID 28 (P): C 176.630 176.630 175.704 0.926 RESID 28 (P): CA 63.250 63.250 63.094 0.156 RESID 28 (P): CB 32.165 32.165 30.642 1.523 RESID 29 (A): N 124.263 124.263 127.748 -3.485 RESID 29 (A): HA 4.349 4.349 4.397 -0.048 RESID 29 (A): C 177.974 177.974 178.694 -0.720 RESID 29 (A): CA 52.655 52.655 53.392 -0.737 RESID 29 (A): CB 19.277 19.277 19.901 -0.625 RESID 29 (A): H 8.432 8.432 8.127 0.305 RESID 30 (T): N 113.368 113.368 112.021 1.347 RESID 30 (T): HA 4.281 4.281 3.863 0.418 RESID 30 (T): C 174.257 174.257 175.927 -1.670 RESID 30 (T): CA 61.656 61.656 64.682 -3.026 RESID 30 (T): CB 69.801 69.801 68.577 1.224 RESID 30 (T): H 8.106 8.106 8.586 -0.480 RESID 31 (R): N 124.700 124.700 120.736 3.964 RESID 31 (R): HA 4.650 4.650 4.490 0.160 RESID 31 (R): C 174.094 174.094 176.396 -2.302 RESID 31 (R): CA 54.051 54.051 58.886 -4.835 RESID 31 (R): CB 30.374 30.374 27.651 2.723 RESID 31 (R): H 8.318 8.318 8.326 -0.008 RESID 32 (P): HA 4.499 4.499 4.408 0.091 RESID 32 (P): C 177.065 177.065 176.616 0.449 RESID 32 (P): CA 63.060 63.060 64.225 -1.165 RESID 32 (P): CB 32.157 32.157 32.157 0.000 RESID 33 (V): N 120.890 120.890 120.940 -0.050 RESID 33 (V): HA 4.208 4.208 4.146 0.062 RESID 33 (V): C 176.668 176.668 174.518 2.150 RESID 33 (V): CA 62.608 62.608 62.211 0.397 RESID 33 (V): CB 32.747 32.747 30.984 1.763 RESID 33 (V): H 8.447 8.447 7.814 0.633 RESID 34 (T): N 116.709 116.709 122.122 -5.413 RESID 34 (T): HA 4.377 4.377 4.876 -0.499 RESID 34 (T): C 174.791 174.791 173.962 0.829 RESID 34 (T): CA 61.700 61.700 61.683 0.017 RESID 34 (T): CB 69.697 69.697 70.509 -0.812 RESID 34 (T): H 8.221 8.221 7.901 0.320 RESID 35 (G): N 111.182 111.182 113.487 -2.305 RESID 35 (G): C 173.940 173.940 174.998 -1.058 RESID 35 (G): CA 45.656 45.656 45.120 0.536 RESID 35 (G): H 8.376 8.376 8.416 -0.040 RESID 36 (S): N 116.779 116.779 116.081 0.698 RESID 36 (S): HA 4.456 4.456 4.388 0.068 RESID 36 (S): C 173.880 173.880 174.331 -0.451 RESID 36 (S): CA 58.255 58.255 59.549 -1.294 RESID 36 (S): CB 64.195 64.195 63.600 0.595 RESID 36 (S): H 8.456 8.456 8.279 0.177 RESID 37 (W): N 121.744 121.744 121.941 -0.197 RESID 37 (W): HA 4.528 4.528 4.962 -0.434 RESID 37 (W): C 176.500 176.500 175.635 0.865 RESID 37 (W): CA 58.090 58.090 56.828 1.262 RESID 37 (W): CB 31.007 31.007 30.112 0.895 RESID 37 (W): H 8.171 8.171 7.994 0.177 RESID 38 (K): N 123.158 123.158 122.477 0.681 RESID 38 (K): HA 4.626 4.626 4.758 -0.132 RESID 38 (K): C 172.839 172.839 175.054 -2.215 RESID 38 (K): CA 55.156 55.156 53.534 1.622 RESID 38 (K): CB 36.656 36.656 35.577 1.079 RESID 38 (K): H 8.736 8.736 9.081 -0.345 RESID 39 (K): N 121.526 121.526 123.337 -1.811 RESID 39 (K): HA 4.740 4.740 3.804 0.936 RESID 39 (K): C 177.510 177.510 175.973 1.537 RESID 39 (K): CA 54.316 54.316 55.315 -0.999 RESID 39 (K): CB 33.357 33.357 32.560 0.797 RESID 39 (K): H 8.123 8.123 8.271 -0.148 RESID 40 (N): N 123.988 123.988 125.269 -1.281 RESID 40 (N): HA 5.056 5.056 4.781 0.275 RESID 40 (N): C 177.524 177.524 176.653 0.871 RESID 40 (N): CA 50.840 50.840 52.276 -1.436 RESID 40 (N): CB 39.156 39.156 40.995 -1.839 RESID 40 (N): H 8.583 8.583 8.834 -0.251 RESID 41 (Q): N 116.529 116.529 124.756 -8.227 RESID 41 (Q): HA 4.060 4.060 3.997 0.063 RESID 41 (Q): C 175.829 175.829 176.551 -0.722 RESID 41 (Q): CA 57.761 57.761 58.411 -0.650 RESID 41 (Q): CB 27.947 27.947 28.061 -0.114 RESID 41 (Q): H 8.856 8.856 8.750 0.106 RESID 42 (Y): N 119.255 119.255 117.159 2.096 RESID 42 (Y): HA 4.651 4.651 4.428 0.223 RESID 42 (Y): C 175.782 175.782 176.704 -0.922 RESID 42 (Y): CA 57.120 57.120 58.280 -1.160 RESID 42 (Y): CB 38.118 38.118 38.479 -0.361 RESID 42 (Y): H 7.604 7.604 8.017 -0.413 RESID 43 (G): N 106.354 106.354 108.432 -2.078 RESID 43 (G): C 173.297 173.297 173.945 -0.648 RESID 43 (G): CA 45.163 45.163 44.965 0.198 RESID 43 (G): H 7.993 7.993 7.980 0.013 RESID 44 (T): N 120.062 120.062 116.397 3.665 RESID 44 (T): HA 4.176 4.176 5.029 -0.853 RESID 44 (T): C 173.969 173.969 173.477 0.492 RESID 44 (T): CA 62.132 62.132 62.776 -0.644 RESID 44 (T): CB 68.989 68.989 70.600 -1.611 RESID 44 (T): H 7.781 7.781 7.244 0.537 RESID 45 (W): N 129.666 129.666 127.139 2.527 RESID 45 (W): HA 5.676 5.676 5.557 0.119 RESID 45 (W): C 175.999 175.999 175.929 0.070 RESID 45 (W): CA 56.606 56.606 56.550 0.056 RESID 45 (W): CB 30.641 30.641 31.245 -0.605 RESID 45 (W): H 8.041 8.041 9.041 -1.000 RESID 46 (Y): N 122.938 122.938 118.806 4.132 RESID 46 (Y): HA 6.338 6.338 6.035 0.303 RESID 46 (Y): C 173.663 173.663 173.270 0.393 RESID 46 (Y): CA 56.307 56.307 55.500 0.807 RESID 46 (Y): CB 44.125 44.125 42.553 1.572 RESID 46 (Y): H 10.329 10.329 9.494 0.835 RESID 47 (K): N 118.986 118.986 118.208 0.778 RESID 47 (K): HA 4.771 4.771 4.970 -0.199 RESID 47 (K): C 172.462 172.462 174.031 -1.569 RESID 47 (K): CA 53.712 53.712 52.568 1.144 RESID 47 (K): CB 34.118 34.118 34.791 -0.673 RESID 47 (K): H 8.923 8.923 9.162 -0.239 RESID 48 (P): HA 4.802 4.802 4.716 0.086 RESID 48 (P): C 176.747 176.747 176.081 0.666 RESID 48 (P): CA 62.665 62.665 63.064 -0.399 RESID 48 (P): CB 32.039 32.039 31.853 0.186 RESID 49 (E): N 125.285 125.285 123.314 1.971 RESID 49 (E): HA 3.988 3.988 4.533 -0.545 RESID 49 (E): C 170.927 170.927 174.126 -3.199 RESID 49 (E): CA 57.870 57.870 55.663 2.207 RESID 49 (E): CB 33.230 33.230 32.862 0.368 RESID 49 (E): H 7.771 7.771 8.752 -0.981 RESID 50 (N): N 122.328 122.328 124.602 -2.274 RESID 50 (N): HA 5.398 5.398 5.481 -0.083 RESID 50 (N): C 173.648 173.648 173.856 -0.208 RESID 50 (N): CA 51.686 51.686 52.869 -1.183 RESID 50 (N): CB 39.646 39.646 38.725 0.921 RESID 50 (N): H 8.148 8.148 8.542 -0.394 RESID 51 (A): N 126.527 126.527 129.010 -2.483 RESID 51 (A): HA 4.453 4.453 4.447 0.006 RESID 51 (A): C 172.872 172.872 174.662 -1.790 RESID 51 (A): CA 51.597 51.597 50.913 0.684 RESID 51 (A): CB 19.670 19.670 22.596 -2.926 RESID 51 (A): H 7.085 7.085 8.027 -0.942 RESID 52 (T): N 112.831 112.831 114.958 -2.127 RESID 52 (T): HA 5.167 5.167 5.016 0.151 RESID 52 (T): C 172.852 172.852 172.930 -0.078 RESID 52 (T): CA 62.232 62.232 61.585 0.647 RESID 52 (T): CB 71.068 71.068 70.746 0.323 RESID 52 (T): H 8.036 8.036 8.748 -0.712 RESID 53 (F): N 127.883 127.883 127.409 0.474 RESID 53 (F): HA 5.323 5.323 5.429 -0.106 RESID 53 (F): C 172.928 172.928 172.971 -0.043 RESID 53 (F): CA 55.275 55.275 55.638 -0.363 RESID 53 (F): CB 43.205 43.205 43.012 0.193 RESID 53 (F): H 9.714 9.714 9.522 0.192 RESID 54 (V): N 127.284 127.284 126.993 0.291 RESID 54 (V): HA 4.320 4.320 4.819 -0.499 RESID 54 (V): C 175.842 175.842 174.773 1.069 RESID 54 (V): CA 60.152 60.152 59.906 0.246 RESID 54 (V): CB 31.738 31.738 33.695 -1.957 RESID 54 (V): H 8.583 8.583 8.624 -0.041 RESID 55 (N): N 125.723 125.723 125.634 0.089 RESID 55 (N): HA 4.160 4.160 4.387 -0.227 RESID 55 (N): C 176.333 176.333 175.964 0.369 RESID 55 (N): CA 53.589 53.589 54.193 -0.604 RESID 55 (N): CB 38.645 38.645 38.723 -0.078 RESID 55 (N): H 8.970 8.970 8.264 0.706 RESID 56 (G): N 114.389 114.389 110.558 3.831 RESID 56 (G): C 173.882 173.882 174.541 -0.659 RESID 56 (G): CA 44.676 44.676 45.183 -0.507 RESID 56 (G): H 8.360 8.360 8.765 -0.405 RESID 57 (N): N 115.511 115.511 116.834 -1.323 RESID 57 (N): HA 4.511 4.511 4.642 -0.131 RESID 57 (N): C 174.741 174.741 174.808 -0.067 RESID 57 (N): CA 54.213 54.213 53.228 0.985 RESID 57 (N): CB 38.629 38.629 38.384 0.245 RESID 57 (N): H 8.149 8.149 8.611 -0.462 RESID 58 (Q): N 118.128 118.128 119.885 -1.757 RESID 58 (Q): HA 4.960 4.960 4.794 0.166 RESID 58 (Q): C 172.603 172.603 173.545 -0.942 RESID 58 (Q): CA 52.633 52.633 52.770 -0.137 RESID 58 (Q): CB 30.568 30.568 29.615 0.953 RESID 58 (Q): H 7.702 7.702 7.838 -0.136 RESID 59 (P): HA 4.940 4.940 4.697 0.243 RESID 59 (P): C 176.506 176.506 176.088 0.418 RESID 59 (P): CA 62.256 62.256 62.680 -0.424 RESID 59 (P): CB 32.660 32.660 32.355 0.305 RESID 60 (I): N 120.974 120.974 124.720 -3.746 RESID 60 (I): HA 4.274 4.274 4.250 0.024 RESID 60 (I): C 175.190 175.190 175.323 -0.133 RESID 60 (I): CA 60.687 60.687 60.192 0.495 RESID 60 (I): CB 42.745 42.745 40.631 2.114 RESID 60 (I): H 8.126 8.126 9.024 -0.898 RESID 61 (V): N 128.224 128.224 128.247 -0.023 RESID 61 (V): HA 4.113 4.113 4.241 -0.128 RESID 61 (V): C 175.973 175.973 175.754 0.219 RESID 61 (V): CA 64.276 64.276 62.099 2.177 RESID 61 (V): CB 31.930 31.930 32.700 -0.770 RESID 61 (V): H 8.421 8.421 8.689 -0.268 RESID 62 (T): N 118.454 118.454 120.930 -2.476 RESID 62 (T): HA 5.021 5.021 4.933 0.088 RESID 62 (T): C 174.936 174.936 173.833 1.103 RESID 62 (T): CA 61.286 61.286 60.658 0.628 RESID 62 (T): CB 71.133 71.133 71.695 -0.562 RESID 62 (T): H 7.989 7.989 8.910 -0.921 RESID 63 (R): N 118.225 118.225 119.448 -1.223 RESID 63 (R): HA 5.429 5.429 5.286 0.143 RESID 63 (R): C 175.607 175.607 175.289 0.318 RESID 63 (R): CA 52.647 52.647 53.230 -0.583 RESID 63 (R): CB 33.603 33.603 33.197 0.406 RESID 63 (R): H 9.336 9.336 9.147 0.189 RESID 64 (I): N 119.746 119.746 120.947 -1.201 RESID 64 (I): HA 4.465 4.465 4.182 0.283 RESID 64 (I): C 179.206 179.206 177.615 1.591 RESID 64 (I): CA 60.189 60.189 61.275 -1.086 RESID 64 (I): CB 38.248 38.248 38.366 -0.118 RESID 64 (I): H 8.741 8.741 8.552 0.189 RESID 65 (G): N 116.059 116.059 117.991 -1.932 RESID 65 (G): C 174.185 174.185 173.840 0.345 RESID 65 (G): CA 47.671 47.671 46.561 1.110 RESID 65 (G): H 9.316 9.316 9.207 0.109 RESID 66 (S): N 114.840 114.840 115.548 -0.708 RESID 66 (S): HA 4.160 4.160 4.254 -0.094 RESID 66 (S): C 170.281 170.281 171.533 -1.252 RESID 66 (S): CA 56.207 56.207 54.948 1.259 RESID 66 (S): CB 63.737 63.737 65.444 -1.707 RESID 66 (S): H 7.412 7.412 7.514 -0.102 RESID 67 (P): HA 2.639 2.639 3.607 -0.968 RESID 67 (P): C 170.030 170.030 174.312 -4.282 RESID 67 (P): CA 59.670 59.670 61.341 -1.671 RESID 67 (P): CB 25.910 25.910 31.276 -5.366 RESID 68 (F): N 111.778 111.778 118.385 -6.607 RESID 68 (F): HA 4.493 4.493 4.458 0.035 RESID 68 (F): C 177.055 177.055 175.765 1.290 RESID 68 (F): CA 55.628 55.628 56.691 -1.063 RESID 68 (F): CB 43.358 43.358 41.925 1.433 RESID 68 (F): H 6.610 6.610 7.067 -0.457 RESID 69 (L): N 119.491 119.491 122.582 -3.091 RESID 69 (L): HA 4.313 4.313 4.576 -0.263 RESID 69 (L): C 176.326 176.326 176.983 -0.657 RESID 69 (L): CA 56.231 56.231 55.906 0.325 RESID 69 (L): CB 40.870 40.870 40.844 0.026 RESID 69 (L): H 8.388 8.388 8.905 -0.517 RESID 70 (N): N 112.229 112.229 114.669 -2.440 RESID 70 (N): HA 4.842 4.842 4.766 0.076 RESID 70 (N): C 175.620 175.620 174.655 0.965 RESID 70 (N): CA 51.668 51.668 51.964 -0.296 RESID 70 (N): CB 37.653 37.653 37.294 0.359 RESID 70 (N): H 7.675 7.675 8.177 -0.502 RESID 71 (A): N 123.955 123.955 124.849 -0.894 RESID 71 (A): HA 4.559 4.559 4.355 0.204 RESID 71 (A): C 174.274 174.274 176.108 -1.834 RESID 71 (A): CA 51.470 51.470 50.937 0.533 RESID 71 (A): CB 17.843 17.843 18.116 -0.273 RESID 71 (A): H 7.152 7.152 7.240 -0.088 RESID 72 (P): HA 4.413 4.413 4.345 0.068 RESID 72 (P): C 176.342 176.342 176.210 0.132 RESID 72 (P): CA 63.119 63.119 63.294 -0.175 RESID 72 (P): CB 32.156 32.156 31.895 0.261 RESID 73 (V): N 121.078 121.078 118.942 2.136 RESID 73 (V): HA 4.284 4.284 4.338 -0.054 RESID 73 (V): C 177.864 177.864 177.057 0.807 RESID 73 (V): CA 63.277 63.277 60.293 2.984 RESID 73 (V): CB 32.724 32.724 33.845 -1.121 RESID 73 (V): H 8.328 8.328 8.193 0.135 RESID 74 (G): N 114.118 114.118 108.548 5.570 RESID 74 (G): C 173.963 173.963 173.670 0.293 RESID 74 (G): CA 44.785 44.785 44.792 -0.007 RESID 74 (G): H 8.781 8.781 8.852 -0.071 RESID 75 (G): N 107.324 107.324 108.192 -0.868 RESID 75 (G): C 173.460 173.460 172.183 1.277 RESID 75 (G): CA 43.748 43.748 45.254 -1.506 RESID 75 (G): H 7.278 7.278 7.930 -0.652 RESID 76 (N): N 119.682 119.682 122.978 -3.296 RESID 76 (N): HA 5.422 5.422 4.950 0.472 RESID 76 (N): C 175.760 175.760 174.355 1.405 RESID 76 (N): CA 52.277 52.277 53.045 -0.768 RESID 76 (N): CB 39.213 39.213 41.069 -1.856 RESID 76 (N): H 8.797 8.797 8.678 0.119 RESID 77 (L): N 129.545 129.545 128.179 1.366 RESID 77 (L): HA 4.871 4.871 4.968 -0.097 RESID 77 (L): C 174.374 174.374 174.313 0.061 RESID 77 (L): CA 52.214 52.214 51.093 1.121 RESID 77 (L): CB 43.071 43.071 44.407 -1.336 RESID 77 (L): H 10.083 10.083 9.104 0.979 RESID 78 (P): HA 4.329 4.329 4.460 -0.131 RESID 78 (P): C 177.553 177.553 175.885 1.668 RESID 78 (P): CA 62.581 62.581 62.614 -0.032 RESID 78 (P): CB 32.721 32.721 32.455 0.266 RESID 79 (A): N 125.294 125.294 122.927 2.367 RESID 79 (A): HA 4.260 4.260 4.067 0.193 RESID 79 (A): C 179.984 179.984 178.354 1.630 RESID 79 (A): CA 53.178 53.178 52.302 0.876 RESID 79 (A): CB 18.246 18.246 19.358 -1.111 RESID 79 (A): H 8.585 8.585 8.274 0.311 RESID 80 (G): N 110.970 110.970 110.111 0.859 RESID 80 (G): C 173.499 173.499 174.305 -0.806 RESID 80 (G): CA 45.954 45.954 45.316 0.638 RESID 80 (G): H 8.004 8.004 8.119 -0.115 RESID 81 (A): N 122.249 122.249 122.900 -0.651 RESID 81 (A): HA 4.251 4.251 4.469 -0.218 RESID 81 (A): C 175.709 175.709 176.341 -0.632 RESID 81 (A): CA 52.765 52.765 51.901 0.864 RESID 81 (A): CB 20.853 20.853 19.792 1.061 RESID 81 (A): H 7.363 7.363 7.323 0.040 RESID 82 (T): N 114.980 114.980 119.879 -4.899 RESID 82 (T): HA 5.171 5.171 4.810 0.361 RESID 82 (T): C 174.618 174.618 173.476 1.142 RESID 82 (T): CA 62.118 62.118 62.190 -0.072 RESID 82 (T): CB 70.555 70.555 68.859 1.696 RESID 82 (T): H 8.181 8.181 8.422 -0.241 RESID 83 (I): N 127.480 127.480 129.016 -1.536 RESID 83 (I): HA 4.404 4.404 4.409 -0.005 RESID 83 (I): C 173.926 173.926 173.898 0.028 RESID 83 (I): CA 58.339 58.339 58.383 -0.044 RESID 83 (I): CB 42.228 42.228 40.656 1.572 RESID 83 (I): H 9.627 9.627 9.375 0.252 RESID 84 (V): N 128.246 128.246 129.172 -0.926 RESID 84 (V): HA 4.673 4.673 4.358 0.315 RESID 84 (V): C 175.501 175.501 174.583 0.918 RESID 84 (V): CA 62.135 62.135 60.933 1.202 RESID 84 (V): CB 31.656 31.656 32.870 -1.214 RESID 84 (V): H 8.059 8.059 8.632 -0.573 RESID 85 (Y): N 126.862 126.862 125.952 0.910 RESID 85 (Y): HA 5.425 5.425 4.814 0.611 RESID 85 (Y): C 174.273 174.273 174.152 0.121 RESID 85 (Y): CA 55.811 55.811 55.541 0.270 RESID 85 (Y): CB 42.276 42.276 40.231 2.045 RESID 85 (Y): H 8.840 8.840 8.754 0.086 RESID 86 (D): N 115.086 115.086 120.359 -5.273 RESID 86 (D): HA 5.468 5.468 4.943 0.525 RESID 86 (D): C 177.943 177.943 175.554 2.389 RESID 86 (D): CA 54.203 54.203 53.665 0.538 RESID 86 (D): CB 43.575 43.575 43.629 -0.054 RESID 86 (D): H 8.843 8.843 9.072 -0.229 RESID 87 (E): N 124.208 124.208 119.259 4.949 RESID 87 (E): HA 5.115 5.115 5.020 0.095 RESID 87 (E): C 173.613 173.613 174.354 -0.741 RESID 87 (E): CA 55.772 55.772 55.340 0.432 RESID 87 (E): CB 35.507 35.507 33.800 1.707 RESID 87 (E): H 8.121 8.121 8.058 0.063 RESID 88 (V): N 121.754 121.754 125.492 -3.738 RESID 88 (V): HA 5.714 5.714 4.801 0.913 RESID 88 (V): C 175.480 175.480 174.843 0.637 RESID 88 (V): CA 59.770 59.770 60.811 -1.041 RESID 88 (V): CB 35.644 35.644 33.558 2.086 RESID 88 (V): H 8.822 8.822 9.227 -0.405 RESID 89 (C): N 118.234 118.234 126.418 -8.184 RESID 89 (C): HA 6.299 6.299 5.719 0.580 RESID 89 (C): C 174.126 174.126 174.241 -0.115 RESID 89 (C): CA 56.085 56.085 57.348 -1.263 RESID 89 (C): CB 33.104 33.104 31.681 1.423 RESID 89 (C): H 9.404 9.404 9.535 -0.131 RESID 90 (I): N 122.085 122.085 124.021 -1.936 RESID 90 (I): HA 5.233 5.233 4.536 0.697 RESID 90 (I): C 176.210 176.210 174.318 1.892 RESID 90 (I): CA 61.559 61.559 60.746 0.813 RESID 90 (I): CB 41.489 41.489 39.390 2.099 RESID 90 (I): H 9.773 9.773 9.650 0.123 RESID 91 (Q): N 125.884 125.884 128.348 -2.464 RESID 91 (Q): HA 4.619 4.619 4.878 -0.259 RESID 91 (Q): C 176.019 176.019 174.619 1.400 RESID 91 (Q): CA 55.222 55.222 53.400 1.822 RESID 91 (Q): CB 31.193 31.193 31.972 -0.779 RESID 91 (Q): H 8.910 8.910 8.777 0.133 RESID 92 (A): N 131.300 131.300 130.764 0.536 RESID 92 (A): HA 4.524 4.524 4.099 0.425 RESID 92 (A): C 178.514 178.514 177.276 1.238 RESID 92 (A): CA 53.466 53.466 53.899 -0.433 RESID 92 (A): CB 18.269 18.269 17.833 0.436 RESID 92 (A): H 9.888 9.888 9.170 0.718 RESID 93 (G): N 107.622 107.622 113.357 -5.735 RESID 93 (G): C 174.796 174.796 173.549 1.247 RESID 93 (G): CA 46.470 46.470 45.115 1.355 RESID 93 (G): H 9.675 9.675 8.254 1.421 RESID 94 (H): N 118.233 118.233 120.362 -2.129 RESID 94 (H): HA 4.826 4.826 5.176 -0.350 RESID 94 (H): C 173.575 173.575 172.737 0.838 RESID 94 (H): CA 56.220 56.220 55.951 0.269 RESID 94 (H): CB 31.733 31.733 34.080 -2.347 RESID 94 (H): H 8.337 8.337 8.712 -0.375 RESID 95 (I): N 118.964 118.964 121.600 -2.636 RESID 95 (I): HA 5.211 5.211 4.659 0.552 RESID 95 (I): C 174.555 174.555 173.759 0.796 RESID 95 (I): CA 60.982 60.982 59.830 1.153 RESID 95 (I): CB 38.783 38.783 40.539 -1.756 RESID 95 (I): H 8.116 8.116 8.048 0.068 RESID 96 (W): N 127.092 127.092 128.578 -1.486 RESID 96 (W): HA 5.477 5.477 5.615 -0.138 RESID 96 (W): C 176.216 176.216 175.896 0.320 RESID 96 (W): CA 54.243 54.243 55.036 -0.793 RESID 96 (W): CB 31.768 31.768 32.467 -0.699 RESID 96 (W): H 9.869 9.869 9.304 0.565 RESID 97 (I): N 113.283 113.283 119.215 -5.932 RESID 97 (I): HA 5.472 5.472 5.203 0.269 RESID 97 (I): C 175.278 175.278 175.322 -0.044 RESID 97 (I): CA 59.184 59.184 59.027 0.157 RESID 97 (I): CB 39.649 39.649 39.227 0.422 RESID 97 (I): H 8.893 8.893 8.921 -0.028 RESID 98 (G): N 109.684 109.684 114.062 -4.378 RESID 98 (G): C 172.048 172.048 172.501 -0.453 RESID 98 (G): CA 45.120 45.120 43.680 1.440 RESID 98 (G): H 9.043 9.043 9.230 -0.187 RESID 99 (Y): N 117.809 117.809 122.756 -4.947 RESID 99 (Y): HA 4.908 4.908 4.891 0.017 RESID 99 (Y): C 172.626 172.626 172.941 -0.315 RESID 99 (Y): CA 56.259 56.259 55.308 0.951 RESID 99 (Y): CB 40.147 40.147 40.554 -0.407 RESID 99 (Y): H 8.434 8.434 8.395 0.039 RESID 100 (N): N 117.139 117.139 119.156 -2.017 RESID 100 (N): HA 5.286 5.286 5.172 0.114 RESID 100 (N): C 175.315 175.315 174.696 0.619 RESID 100 (N): CA 51.986 51.986 52.119 -0.133 RESID 100 (N): CB 39.375 39.375 40.384 -1.009 RESID 100 (N): H 8.844 8.844 8.738 0.106 RESID 101 (A): N 126.218 126.218 125.975 0.243 RESID 101 (A): HA 4.637 4.637 4.922 -0.285 RESID 101 (A): C 179.095 179.095 178.535 0.560 RESID 101 (A): CA 51.212 51.212 50.389 0.823 RESID 101 (A): CB 20.642 20.642 20.636 0.006 RESID 101 (A): H 8.870 8.870 8.912 -0.042 RESID 102 (Y): N 121.067 121.067 118.931 2.136 RESID 102 (Y): HA 4.339 4.339 4.255 0.084 RESID 102 (Y): C 175.986 175.986 176.377 -0.391 RESID 102 (Y): CA 60.144 60.144 60.278 -0.134 RESID 102 (Y): CB 37.653 37.653 37.697 -0.044 RESID 102 (Y): H 8.720 8.720 8.592 0.128 RESID 103 (N): N 115.289 115.289 118.080 -2.791 RESID 103 (N): HA 4.412 4.412 4.728 -0.316 RESID 103 (N): C 175.963 175.963 176.085 -0.122 RESID 103 (N): CA 52.246 52.246 52.809 -0.564 RESID 103 (N): CB 37.245 37.245 38.808 -1.563 RESID 103 (N): H 7.490 7.490 7.460 0.030 RESID 104 (G): N 107.204 107.204 107.354 -0.150 RESID 104 (G): C 174.620 174.620 173.545 1.075 RESID 104 (G): CA 45.128 45.128 45.094 0.034 RESID 104 (G): H 8.020 8.020 8.283 -0.263 RESID 105 (N): N 118.581 118.581 119.024 -0.443 RESID 105 (N): HA 4.576 4.576 4.659 -0.083 RESID 105 (N): C 173.805 173.805 174.038 -0.233 RESID 105 (N): CA 53.030 53.030 51.908 1.121 RESID 105 (N): CB 38.984 38.984 40.139 -1.155 RESID 105 (N): H 7.703 7.703 7.619 0.084 RESID 106 (R): N 123.191 123.191 124.966 -1.775 RESID 106 (R): HA 4.564 4.564 4.431 0.133 RESID 106 (R): C 174.360 174.360 175.029 -0.669 RESID 106 (R): CA 54.662 54.662 55.939 -1.277 RESID 106 (R): CB 30.607 30.607 30.025 0.582 RESID 106 (R): H 8.635 8.635 8.640 -0.005 RESID 107 (V): N 128.482 128.482 126.491 1.991 RESID 107 (V): HA 4.553 4.553 4.511 0.042 RESID 107 (V): C 172.290 172.290 173.750 -1.460 RESID 107 (V): CA 60.684 60.684 60.814 -0.130 RESID 107 (V): CB 34.477 34.477 34.774 -0.297 RESID 107 (V): H 8.668 8.668 8.325 0.343 RESID 108 (Y): N 119.055 119.055 123.525 -4.470 RESID 108 (Y): HA 5.493 5.493 5.647 -0.154 RESID 108 (Y): C 175.215 175.215 175.331 -0.116 RESID 108 (Y): CA 56.572 56.572 56.133 0.439 RESID 108 (Y): CB 42.435 42.435 41.868 0.567 RESID 108 (Y): H 8.944 8.944 9.227 -0.283 RESID 109 (C): N 124.377 124.377 122.320 2.057 RESID 109 (C): HA 5.445 5.445 5.203 0.242 RESID 109 (C): C 171.899 171.899 173.778 -1.879 RESID 109 (C): CA 54.165 54.165 55.229 -1.064 RESID 109 (C): CB 29.803 29.803 31.281 -1.478 RESID 109 (C): H 9.675 9.675 8.767 0.908 RESID 110 (P): HA 4.179 4.179 3.154 1.025 RESID 110 (P): C 175.490 175.490 177.215 -1.725 RESID 110 (P): CA 62.598 62.598 63.825 -1.227 RESID 110 (P): CB 29.456 29.456 31.173 -1.717 RESID 111 (V): N 109.293 109.293 112.097 -2.804 RESID 111 (V): HA 4.409 4.409 3.535 0.874 RESID 111 (V): C 173.598 173.598 174.442 -0.844 RESID 111 (V): CA 61.093 61.093 65.178 -4.085 RESID 111 (V): CB 33.521 33.521 29.703 3.818 RESID 111 (V): H 8.382 8.382 7.550 0.832 RESID 112 (R): N 110.825 110.825 116.028 -5.203 RESID 112 (R): HA 3.158 3.158 4.523 -1.365 RESID 112 (R): C 175.480 175.480 174.856 0.624 RESID 112 (R): CA 54.449 54.449 53.843 0.606 RESID 112 (R): CB 32.146 32.146 33.405 -1.259 RESID 112 (R): H 6.735 6.735 7.846 -1.111 RESID 113 (T): N 111.002 111.002 118.764 -7.762 RESID 113 (T): HA 4.238 4.238 3.674 0.564 RESID 113 (T): C 174.123 174.123 173.948 0.175 RESID 113 (T): CA 62.468 62.468 64.834 -2.366 RESID 113 (T): CB 70.502 70.502 68.970 1.532 RESID 113 (T): H 8.898 8.898 7.675 1.223 RESID 114 (C): N 119.522 119.522 126.093 -6.571 RESID 114 (C): HA 4.515 4.515 5.372 -0.857 RESID 114 (C): C 172.669 172.669 173.278 -0.609 RESID 114 (C): CA 59.617 59.617 57.755 1.862 RESID 114 (C): CB 29.545 29.545 30.069 -0.524 RESID 114 (C): H 7.936 7.936 8.449 -0.513 RESID 115 (Q): N 129.342 129.342 123.147 6.195 RESID 115 (Q): HA 4.628 4.628 4.703 -0.075 RESID 115 (Q): C 175.456 175.456 175.578 -0.122 RESID 115 (Q): CA 54.242 54.242 54.887 -0.645 RESID 115 (Q): CB 31.176 31.176 30.715 0.461 RESID 115 (Q): H 7.963 7.963 8.656 -0.693 RESID 116 (G): N 112.311 112.311 107.247 5.064 RESID 116 (G): C 171.907 171.907 172.255 -0.348 RESID 116 (G): CA 44.217 44.217 44.696 -0.479 RESID 116 (G): H 8.591 8.591 8.128 0.463 RESID 117 (V): N 110.113 110.113 114.680 -4.567 RESID 117 (V): HA 4.138 4.138 4.523 -0.385 RESID 117 (V): C 171.857 171.857 173.008 -1.151 RESID 117 (V): CA 57.957 57.957 57.894 0.063 RESID 117 (V): CB 32.549 32.549 33.954 -1.405 RESID 117 (V): H 7.745 7.745 7.692 0.053 RESID 118 (P): HA 4.496 4.496 3.937 0.559 RESID 118 (P): CA 61.490 61.490 61.910 -0.420 RESID 118 (P): CB 29.760 29.760 30.837 -1.077 RESID 119 (P): HA 4.376 4.376 3.906 0.470 RESID 119 (P): C 176.006 176.006 176.188 -0.182 RESID 119 (P): CA 64.156 64.156 63.090 1.065 RESID 119 (P): CB 34.035 34.035 32.538 1.497 RESID 120 (N): N 124.472 124.472 119.374 5.098 RESID 120 (N): HA 4.904 4.904 4.462 0.442 RESID 120 (N): C 172.963 172.963 173.727 -0.764 RESID 120 (N): CA 53.115 53.115 52.432 0.683 RESID 120 (N): CB 39.227 39.227 38.451 0.776 RESID 120 (N): H 8.414 8.414 7.786 0.628 RESID 121 (H): N 120.276 120.276 120.689 -0.413 RESID 121 (H): HA 4.427 4.427 5.128 -0.701 RESID 121 (H): C 174.788 174.788 174.571 0.217 RESID 121 (H): CA 55.700 55.700 53.222 2.478 RESID 121 (H): CB 30.708 30.708 30.796 -0.088 RESID 121 (H): H 8.591 8.591 7.539 1.052 RESID 122 (I): N 120.474 120.474 124.725 -4.251 RESID 122 (I): HA 4.345 4.345 4.436 -0.091 RESID 122 (I): C 174.718 174.718 174.193 0.525 RESID 122 (I): CA 58.130 58.130 57.968 0.162 RESID 122 (I): CB 39.770 39.770 37.747 2.023 RESID 122 (I): H 8.883 8.883 9.105 -0.222 RESID 123 (P): HA 4.496 4.496 5.414 -0.918 RESID 123 (P): C 177.104 177.104 176.541 0.563 RESID 123 (P): CA 62.607 62.607 61.468 1.139 RESID 123 (P): CB 32.529 32.529 32.792 -0.263 RESID 124 (G): N 111.030 111.030 110.171 0.859 RESID 124 (G): C 173.906 173.906 173.786 0.120 RESID 124 (G): CA 43.117 43.117 44.846 -1.729 RESID 124 (G): H 8.553 8.553 8.458 0.095 RESID 125 (V): N 121.916 121.916 122.422 -0.506 RESID 125 (V): HA 3.920 3.920 4.054 -0.134 RESID 125 (V): C 176.148 176.148 174.646 1.502 RESID 125 (V): CA 63.638 63.638 61.274 2.364 RESID 125 (V): CB 32.118 32.118 32.392 -0.274 RESID 125 (V): H 8.493 8.493 7.991 0.502 RESID 126 (A): N 127.872 127.872 129.609 -1.737 RESID 126 (A): HA 4.490 4.490 4.387 0.103 RESID 126 (A): C 179.447 179.447 176.988 2.459 RESID 126 (A): CA 52.669 52.669 51.253 1.416 RESID 126 (A): CB 20.628 20.628 20.336 0.292 RESID 126 (A): H 8.835 8.835 8.482 0.353 RESID 127 (W): N 121.928 121.928 124.434 -2.506 RESID 127 (W): HA 5.113 5.113 4.963 0.150 RESID 127 (W): C 174.684 174.684 175.647 -0.963 RESID 127 (W): CA 55.629 55.629 56.228 -0.599 RESID 127 (W): CB 28.154 28.154 29.562 -1.408 RESID 127 (W): H 8.555 8.555 8.760 -0.205 RESID 128 (G): N 103.981 103.981 105.513 -1.532 RESID 128 (G): C 171.694 171.694 172.441 -0.747 RESID 128 (G): CA 45.689 45.689 44.820 0.869 RESID 128 (G): H 7.280 7.280 7.623 -0.344 RESID 129 (V): N 119.078 119.078 120.558 -1.480 RESID 129 (V): HA 4.343 4.343 4.506 -0.163 RESID 129 (V): C 173.255 173.255 174.858 -1.603 RESID 129 (V): CA 60.661 60.661 60.370 0.291 RESID 129 (V): CB 35.551 35.551 33.882 1.669 RESID 129 (V): H 8.274 8.274 8.397 -0.123 RESID 130 (F): N 122.633 122.633 126.321 -3.688 RESID 130 (F): HA 5.544 5.544 5.267 0.277 RESID 130 (F): C 175.771 175.771 176.000 -0.229 RESID 130 (F): CA 57.176 57.176 57.850 -0.674 RESID 130 (F): CB 40.670 40.670 40.509 0.161 RESID 130 (F): H 8.464 8.464 8.936 -0.472 N HA C CA CB H RESID 3 (A): -0.329 -0.140 0.361 0.652 -0.596 0.285 RESID 4 (K): -1.724 0.003 0.010 0.158 0.359 -0.141 RESID 5 (N): -2.826 0.350 1.617 -0.550 0.719 -0.335 RESID 6 (Y): -0.967 -0.153 0.125 1.530 -0.886 0.412 RESID 7 (M): -2.488 0.091 0.337 0.223 1.111 -0.546 RESID 8 (D): -0.764 -0.052 -0.427 -1.230 0.169 -0.334 RESID 9 (K): 3.019 0.308 1.643 -0.097 1.329 -0.087 RESID 10 (G): -2.146 ----- -0.464 0.238 ----- 0.302 RESID 11 (T): -2.485 0.198 -0.692 -1.756 0.825 0.042 RESID 12 (S): 0.958 -0.107 0.432 -0.117 1.741 0.215 RESID 13 (S): -2.761 -0.050 -0.293 -0.585 -0.433 0.095 RESID 14 (S): -1.404 -0.075 0.990 -0.166 0.870 -0.057 RESID 15 (T): -3.574 -0.199 0.530 0.264 -1.120 0.315 RESID 16 (V): -0.219 -0.344 -0.437 1.152 -0.005 0.051 RESID 17 (V): 4.356 0.157 -0.213 -1.891 0.621 0.025 RESID 18 (K): 9.289 -0.039 1.496 0.007 -0.632 0.975 RESID 19 (D): -0.284 -0.160 0.514 -0.054 -1.018 -0.157 RESID 20 (G): 0.796 ----- -1.339 -0.644 ----- -0.069 RESID 21 (K): -0.357 0.054 -0.086 -0.554 0.149 0.122 RESID 22 (T): -3.683 0.199 -0.335 -1.674 1.353 -0.599 RESID 24 (S): ----- 0.074 0.540 0.194 0.762 ----- RESID 25 (A): -4.694 0.039 0.392 1.065 0.366 -0.027 RESID 26 (S): -5.356 0.205 -0.544 -1.230 0.201 -0.065 RESID 27 (T): 6.307 0.493 0.053 -2.013 1.906 -0.136 RESID 28 (P): ----- 0.032 0.926 0.156 1.523 ----- RESID 29 (A): -3.485 -0.048 -0.720 -0.737 -0.625 0.305 RESID 30 (T): 1.347 0.418 -1.670 -3.026 1.224 -0.480 RESID 31 (R): 3.964 0.160 -2.302 -4.835 2.723 -0.008 RESID 32 (P): ----- 0.091 0.449 -1.165 0.000 ----- RESID 33 (V): -0.050 0.062 2.150 0.397 1.763 0.633 RESID 34 (T): -5.413 -0.499 0.829 0.017 -0.812 0.320 RESID 35 (G): -2.305 ----- -1.058 0.536 ----- -0.040 RESID 36 (S): 0.698 0.068 -0.451 -1.294 0.595 0.177 RESID 37 (W): -0.197 -0.434 0.865 1.262 0.895 0.177 RESID 38 (K): 0.681 -0.132 -2.215 1.622 1.079 -0.345 RESID 39 (K): -1.811 0.936 1.537 -0.999 0.797 -0.148 RESID 40 (N): -1.281 0.275 0.871 -1.436 -1.839 -0.251 RESID 41 (Q): -8.227 0.063 -0.722 -0.650 -0.114 0.106 RESID 42 (Y): 2.096 0.223 -0.922 -1.160 -0.361 -0.413 RESID 43 (G): -2.078 ----- -0.648 0.198 ----- 0.013 RESID 44 (T): 3.665 -0.853 0.492 -0.644 -1.611 0.537 RESID 45 (W): 2.527 0.119 0.070 0.056 -0.605 -1.000 RESID 46 (Y): 4.132 0.303 0.393 0.807 1.572 0.835 RESID 47 (K): 0.778 -0.199 -1.569 1.144 -0.673 -0.239 RESID 48 (P): ----- 0.086 0.666 -0.399 0.186 ----- RESID 49 (E): 1.971 -0.545 -3.199 2.207 0.368 -0.981 RESID 50 (N): -2.274 -0.083 -0.208 -1.183 0.921 -0.394 RESID 51 (A): -2.483 0.006 -1.790 0.684 -2.926 -0.942 RESID 52 (T): -2.127 0.151 -0.078 0.647 0.323 -0.712 RESID 53 (F): 0.474 -0.106 -0.043 -0.363 0.193 0.192 RESID 54 (V): 0.291 -0.499 1.069 0.246 -1.957 -0.041 RESID 55 (N): 0.089 -0.227 0.369 -0.604 -0.078 0.706 RESID 56 (G): 3.831 ----- -0.659 -0.507 ----- -0.405 RESID 57 (N): -1.323 -0.131 -0.067 0.985 0.245 -0.462 RESID 58 (Q): -1.757 0.166 -0.942 -0.137 0.953 -0.136 RESID 59 (P): ----- 0.243 0.418 -0.424 0.305 ----- RESID 60 (I): -3.746 0.024 -0.133 0.495 2.114 -0.898 RESID 61 (V): -0.023 -0.128 0.219 2.177 -0.770 -0.268 RESID 62 (T): -2.476 0.088 1.103 0.628 -0.562 -0.921 RESID 63 (R): -1.223 0.143 0.318 -0.583 0.406 0.189 RESID 64 (I): -1.201 0.283 1.591 -1.086 -0.118 0.189 RESID 65 (G): -1.932 ----- 0.345 1.110 ----- 0.109 RESID 66 (S): -0.708 -0.094 -1.252 1.259 -1.707 -0.102 RESID 67 (P): ----- -0.968 -4.282 -1.671 -5.366 ----- RESID 68 (F): -6.607 0.035 1.290 -1.063 1.433 -0.457 RESID 69 (L): -3.091 -0.263 -0.657 0.325 0.026 -0.517 RESID 70 (N): -2.440 0.076 0.965 -0.296 0.359 -0.502 RESID 71 (A): -0.894 0.204 -1.834 0.533 -0.273 -0.088 RESID 72 (P): ----- 0.068 0.132 -0.175 0.261 ----- RESID 73 (V): 2.136 -0.054 0.807 2.984 -1.121 0.135 RESID 74 (G): 5.570 ----- 0.293 -0.007 ----- -0.071 RESID 75 (G): -0.868 ----- 1.277 -1.506 ----- -0.652 RESID 76 (N): -3.296 0.472 1.405 -0.768 -1.856 0.119 RESID 77 (L): 1.366 -0.097 0.061 1.121 -1.336 0.979 RESID 78 (P): ----- -0.131 1.668 -0.032 0.266 ----- RESID 79 (A): 2.367 0.193 1.630 0.876 -1.111 0.311 RESID 80 (G): 0.859 ----- -0.806 0.638 ----- -0.115 RESID 81 (A): -0.651 -0.218 -0.632 0.864 1.061 0.040 RESID 82 (T): -4.899 0.361 1.142 -0.072 1.696 -0.241 RESID 83 (I): -1.536 -0.005 0.028 -0.044 1.572 0.252 RESID 84 (V): -0.926 0.315 0.918 1.202 -1.214 -0.573 RESID 85 (Y): 0.910 0.611 0.121 0.270 2.045 0.086 RESID 86 (D): -5.273 0.525 2.389 0.538 -0.054 -0.229 RESID 87 (E): 4.949 0.095 -0.741 0.432 1.707 0.063 RESID 88 (V): -3.738 0.913 0.637 -1.041 2.086 -0.405 RESID 89 (C): -8.184 0.580 -0.115 -1.263 1.423 -0.131 RESID 90 (I): -1.936 0.697 1.892 0.813 2.099 0.123 RESID 91 (Q): -2.464 -0.259 1.400 1.822 -0.779 0.133 RESID 92 (A): 0.536 0.425 1.238 -0.433 0.436 0.718 RESID 93 (G): -5.735 ----- 1.247 1.355 ----- 1.421 RESID 94 (H): -2.129 -0.350 0.838 0.269 -2.347 -0.375 RESID 95 (I): -2.636 0.552 0.796 1.153 -1.756 0.068 RESID 96 (W): -1.486 -0.138 0.320 -0.793 -0.699 0.565 RESID 97 (I): -5.932 0.269 -0.044 0.157 0.422 -0.028 RESID 98 (G): -4.378 ----- -0.453 1.440 ----- -0.187 RESID 99 (Y): -4.947 0.017 -0.315 0.951 -0.407 0.039 RESID 100 (N): -2.017 0.114 0.619 -0.133 -1.009 0.106 RESID 101 (A): 0.243 -0.285 0.560 0.823 0.006 -0.042 RESID 102 (Y): 2.136 0.084 -0.391 -0.134 -0.044 0.128 RESID 103 (N): -2.791 -0.316 -0.122 -0.564 -1.563 0.030 RESID 104 (G): -0.150 ----- 1.075 0.034 ----- -0.263 RESID 105 (N): -0.443 -0.083 -0.233 1.121 -1.155 0.084 RESID 106 (R): -1.775 0.133 -0.669 -1.277 0.582 -0.005 RESID 107 (V): 1.991 0.042 -1.460 -0.130 -0.297 0.343 RESID 108 (Y): -4.470 -0.154 -0.116 0.439 0.567 -0.283 RESID 109 (C): 2.057 0.242 -1.879 -1.064 -1.478 0.908 RESID 110 (P): ----- 1.025 -1.725 -1.227 -1.717 ----- RESID 111 (V): -2.804 0.874 -0.844 -4.085 3.818 0.832 RESID 112 (R): -5.203 -1.365 0.624 0.606 -1.259 -1.111 RESID 113 (T): -7.762 0.564 0.175 -2.366 1.532 1.223 RESID 114 (C): -6.571 -0.857 -0.609 1.862 -0.524 -0.513 RESID 115 (Q): 6.195 -0.075 -0.122 -0.645 0.461 -0.693 RESID 116 (G): 5.064 ----- -0.348 -0.479 ----- 0.463 RESID 117 (V): -4.567 -0.385 -1.151 0.063 -1.405 0.053 RESID 118 (P): ----- 0.559 ----- -0.420 -1.077 ----- RESID 119 (P): ----- 0.470 -0.182 1.065 1.497 ----- RESID 120 (N): 5.098 0.442 -0.764 0.683 0.776 0.628 RESID 121 (H): -0.413 -0.701 0.217 2.478 -0.088 1.052 RESID 122 (I): -4.251 -0.091 0.525 0.162 2.023 -0.222 RESID 123 (P): ----- -0.918 0.563 1.139 -0.263 ----- RESID 124 (G): 0.859 ----- 0.120 -1.729 ----- 0.095 RESID 125 (V): -0.506 -0.134 1.502 2.364 -0.274 0.502 RESID 126 (A): -1.737 0.103 2.459 1.416 0.292 0.353 RESID 127 (W): -2.506 0.150 -0.963 -0.599 -1.408 -0.205 RESID 128 (G): -1.532 ----- -0.747 0.869 ----- -0.344 RESID 129 (V): -1.480 -0.163 -1.603 0.291 1.669 -0.123 RESID 130 (F): -3.688 0.277 -0.229 -0.674 0.161 -0.472 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 115 Average Difference: 1.020 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 143 Average Difference: -0.042 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 127 Average Difference: -0.047 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 128 Average Difference: 0.023 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 113 Average Difference: -0.094 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 115 Average Difference: 0.012 +/- 0.467 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.799 -0.033 RESID 2 (N): C 174.930 174.930 174.696 0.234 RESID 2 (N): CA 53.209 53.209 52.961 0.249 RESID 2 (N): CB 39.213 39.213 38.835 0.378 RESID 3 (A): N 124.643 124.643 129.011 -4.368 RESID 3 (A): HA 4.264 4.264 4.342 -0.078 RESID 3 (A): C 177.790 177.790 176.618 1.172 RESID 3 (A): CA 52.837 52.837 51.903 0.934 RESID 3 (A): CB 19.240 19.240 17.627 1.613 RESID 3 (A): H 8.386 8.386 8.889 -0.503 RESID 4 (K): N 120.203 120.203 120.964 -0.761 RESID 4 (K): HA 4.223 4.223 4.160 0.063 RESID 4 (K): C 176.230 176.230 177.032 -0.802 RESID 4 (K): CA 56.534 56.534 57.010 -0.476 RESID 4 (K): CB 32.811 32.811 33.375 -0.564 RESID 4 (K): H 8.300 8.300 8.092 0.208 RESID 5 (N): N 119.229 119.229 118.035 1.194 RESID 5 (N): HA 4.668 4.668 4.636 0.032 RESID 5 (N): C 175.033 175.033 175.702 -0.669 RESID 5 (N): CA 53.125 53.125 53.512 -0.387 RESID 5 (N): CB 38.777 38.777 38.057 0.720 RESID 5 (N): H 8.320 8.320 8.115 0.205 RESID 6 (Y): N 120.593 120.593 111.606 8.987 RESID 6 (Y): HA 4.510 4.510 4.134 0.376 RESID 6 (Y): C 175.554 175.554 175.648 -0.094 RESID 6 (Y): CA 58.213 58.213 59.734 -1.521 RESID 6 (Y): CB 38.601 38.601 35.961 2.640 RESID 6 (Y): H 8.087 8.087 7.850 0.237 RESID 7 (M): N 121.477 121.477 118.937 2.540 RESID 7 (M): HA 4.391 4.391 4.746 -0.355 RESID 7 (M): C 175.609 175.609 175.895 -0.286 RESID 7 (M): CA 55.494 55.494 54.296 1.198 RESID 7 (M): CB 32.970 32.970 30.079 2.891 RESID 7 (M): H 8.121 8.121 8.177 -0.056 RESID 8 (D): N 121.704 121.704 120.535 1.169 RESID 8 (D): HA 4.555 4.555 4.746 -0.191 RESID 8 (D): C 176.344 176.344 176.755 -0.411 RESID 8 (D): CA 54.471 54.471 54.341 0.130 RESID 8 (D): CB 41.322 41.322 41.910 -0.588 RESID 8 (D): H 8.189 8.189 8.403 -0.214 RESID 9 (K): N 122.168 122.168 121.879 0.289 RESID 9 (K): HA 4.307 4.307 4.325 -0.018 RESID 9 (K): C 177.267 177.267 177.966 -0.699 RESID 9 (K): CA 56.622 56.622 57.232 -0.610 RESID 9 (K): CB 32.765 32.765 33.314 -0.549 RESID 9 (K): H 8.335 8.335 7.729 0.606 RESID 10 (G): N 109.505 109.505 109.769 -0.264 RESID 10 (G): C 174.568 174.568 173.489 1.079 RESID 10 (G): CA 45.583 45.583 45.188 0.395 RESID 10 (G): H 8.497 8.497 8.075 0.422 RESID 11 (T): N 113.312 113.312 118.675 -5.363 RESID 11 (T): HA 4.396 4.396 4.608 -0.212 RESID 11 (T): C 174.719 174.719 173.626 1.093 RESID 11 (T): CA 61.779 61.779 61.663 0.116 RESID 11 (T): CB 69.963 69.963 72.599 -2.636 RESID 11 (T): H 8.081 8.081 7.760 0.321 RESID 12 (S): N 118.272 118.272 122.221 -3.949 RESID 12 (S): HA 4.499 4.499 4.435 0.064 RESID 12 (S): C 174.766 174.766 174.622 0.144 RESID 12 (S): CA 58.432 58.432 58.197 0.235 RESID 12 (S): CB 63.986 63.986 63.550 0.436 RESID 12 (S): H 8.413 8.413 8.470 -0.057 RESID 13 (S): N 118.106 118.106 120.144 -2.038 RESID 13 (S): HA 4.518 4.518 4.591 -0.073 RESID 13 (S): C 174.674 174.674 174.514 0.160 RESID 13 (S): CA 58.607 58.607 57.117 1.490 RESID 13 (S): CB 63.869 63.869 63.468 0.401 RESID 13 (S): H 8.414 8.414 8.329 0.085 RESID 14 (S): N 117.724 117.724 119.954 -2.230 RESID 14 (S): HA 4.535 4.535 4.145 0.390 RESID 14 (S): C 174.743 174.743 173.876 0.867 RESID 14 (S): CA 58.630 58.630 59.430 -0.800 RESID 14 (S): CB 63.798 63.798 62.473 1.325 RESID 14 (S): H 8.379 8.379 9.007 -0.628 RESID 15 (T): N 116.549 116.549 116.204 0.345 RESID 15 (T): HA 4.336 4.336 4.356 -0.020 RESID 15 (T): C 174.310 174.310 174.008 0.302 RESID 15 (T): CA 62.161 62.161 62.142 0.019 RESID 15 (T): CB 69.603 69.603 68.147 1.456 RESID 15 (T): H 8.195 8.195 7.982 0.213 RESID 16 (V): N 123.406 123.406 120.541 2.865 RESID 16 (V): HA 4.102 4.102 4.382 -0.280 RESID 16 (V): C 175.934 175.934 176.005 -0.071 RESID 16 (V): CA 62.512 62.512 61.641 0.871 RESID 16 (V): CB 32.738 32.738 31.828 0.910 RESID 16 (V): H 8.121 8.121 7.681 0.440 RESID 17 (V): N 125.445 125.445 121.962 3.483 RESID 17 (V): HA 4.085 4.085 4.050 0.035 RESID 17 (V): C 176.102 176.102 175.997 0.105 RESID 17 (V): CA 62.279 62.279 63.154 -0.875 RESID 17 (V): CB 32.677 32.677 32.655 0.022 RESID 17 (V): H 8.293 8.293 7.614 0.679 RESID 18 (K): N 126.281 126.281 128.561 -2.280 RESID 18 (K): HA 4.342 4.342 4.380 -0.038 RESID 18 (K): C 176.138 176.138 175.676 0.462 RESID 18 (K): CA 56.205 56.205 55.275 0.930 RESID 18 (K): CB 33.146 33.146 33.134 0.012 RESID 18 (K): H 8.478 8.478 8.230 0.248 RESID 19 (D): N 121.904 121.904 126.400 -4.496 RESID 19 (D): HA 4.564 4.564 4.480 0.084 RESID 19 (D): C 176.698 176.698 176.590 0.108 RESID 19 (D): CA 54.385 54.385 54.572 -0.188 RESID 19 (D): CB 41.223 41.223 41.547 -0.324 RESID 19 (D): H 8.379 8.379 8.544 -0.165 RESID 20 (G): N 109.177 109.177 110.707 -1.530 RESID 20 (G): C 174.374 174.374 174.251 0.123 RESID 20 (G): CA 45.638 45.638 44.424 1.214 RESID 20 (G): H 8.390 8.390 8.354 0.036 RESID 21 (K): N 120.814 120.814 123.611 -2.797 RESID 21 (K): HA 4.389 4.389 4.304 0.085 RESID 21 (K): C 177.041 177.041 175.881 1.160 RESID 21 (K): CA 56.576 56.576 57.142 -0.566 RESID 21 (K): CB 33.090 33.090 32.278 0.812 RESID 21 (K): H 8.229 8.229 8.507 -0.278 RESID 22 (T): N 115.105 115.105 121.562 -6.457 RESID 22 (T): HA 4.393 4.393 4.562 -0.169 RESID 22 (T): C 174.607 174.607 173.288 1.319 RESID 22 (T): CA 61.880 61.880 61.130 0.750 RESID 22 (T): CB 69.736 69.736 70.413 -0.677 RESID 22 (T): H 8.237 8.237 8.121 0.116 RESID 24 (S): HA 4.486 4.486 4.357 0.129 RESID 24 (S): C 174.299 174.299 174.361 -0.062 RESID 24 (S): CA 58.547 58.547 59.029 -0.482 RESID 24 (S): CB 63.787 63.787 63.582 0.205 RESID 25 (A): N 125.891 125.891 128.642 -2.751 RESID 25 (A): HA 4.376 4.376 4.508 -0.132 RESID 25 (A): C 177.660 177.660 176.774 0.886 RESID 25 (A): CA 52.629 52.629 51.838 0.791 RESID 25 (A): CB 19.291 19.291 19.651 -0.360 RESID 25 (A): H 8.328 8.328 7.999 0.329 RESID 26 (S): N 115.155 115.155 115.093 0.062 RESID 26 (S): HA 4.486 4.486 4.362 0.124 RESID 26 (S): C 174.291 174.291 173.558 0.733 RESID 26 (S): CA 58.237 58.237 58.587 -0.350 RESID 26 (S): CB 63.917 63.917 62.909 1.008 RESID 26 (S): H 8.267 8.267 8.202 0.065 RESID 27 (T): N 118.324 118.324 114.851 3.473 RESID 27 (T): HA 4.627 4.627 4.525 0.102 RESID 27 (T): C 172.782 172.782 173.801 -1.019 RESID 27 (T): CA 59.748 59.748 60.045 -0.297 RESID 27 (T): CB 69.702 69.702 68.986 0.716 RESID 27 (T): H 8.164 8.164 7.939 0.225 RESID 28 (P): HA 4.403 4.403 4.132 0.271 RESID 28 (P): C 176.630 176.630 176.889 -0.259 RESID 28 (P): CA 63.250 63.250 64.251 -1.001 RESID 28 (P): CB 32.165 32.165 31.416 0.750 RESID 29 (A): N 124.263 124.263 117.913 6.350 RESID 29 (A): HA 4.349 4.349 3.993 0.356 RESID 29 (A): C 177.974 177.974 176.532 1.442 RESID 29 (A): CA 52.655 52.655 52.735 -0.080 RESID 29 (A): CB 19.277 19.277 17.606 1.671 RESID 29 (A): H 8.432 8.432 7.870 0.562 RESID 30 (T): N 113.368 113.368 109.575 3.793 RESID 30 (T): HA 4.281 4.281 3.999 0.282 RESID 30 (T): C 174.257 174.257 173.946 0.311 RESID 30 (T): CA 61.656 61.656 63.042 -1.386 RESID 30 (T): CB 69.801 69.801 68.639 1.162 RESID 30 (T): H 8.106 8.106 7.848 0.258 RESID 31 (R): N 124.700 124.700 122.173 2.527 RESID 31 (R): HA 4.650 4.650 4.450 0.200 RESID 31 (R): C 174.094 174.094 174.549 -0.455 RESID 31 (R): CA 54.051 54.051 56.432 -2.381 RESID 31 (R): CB 30.374 30.374 30.712 -0.338 RESID 31 (R): H 8.318 8.318 8.253 0.065 RESID 32 (P): HA 4.499 4.499 4.625 -0.126 RESID 32 (P): C 177.065 177.065 175.905 1.160 RESID 32 (P): CA 63.060 63.060 62.776 0.284 RESID 32 (P): CB 32.157 32.157 30.605 1.552 RESID 33 (V): N 120.890 120.890 119.270 1.620 RESID 33 (V): HA 4.208 4.208 4.473 -0.265 RESID 33 (V): C 176.668 176.668 176.488 0.180 RESID 33 (V): CA 62.608 62.608 59.026 3.582 RESID 33 (V): CB 32.747 32.747 33.328 -0.581 RESID 33 (V): H 8.447 8.447 7.731 0.716 RESID 34 (T): N 116.709 116.709 118.450 -1.741 RESID 34 (T): HA 4.377 4.377 4.220 0.157 RESID 34 (T): C 174.791 174.791 174.886 -0.095 RESID 34 (T): CA 61.700 61.700 63.386 -1.687 RESID 34 (T): CB 69.697 69.697 66.876 2.821 RESID 34 (T): H 8.221 8.221 8.509 -0.288 RESID 35 (G): N 111.182 111.182 110.868 0.314 RESID 35 (G): C 173.940 173.940 175.053 -1.113 RESID 35 (G): CA 45.656 45.656 45.108 0.547 RESID 35 (G): H 8.376 8.376 8.231 0.145 RESID 36 (S): N 116.779 116.779 114.828 1.951 RESID 36 (S): HA 4.456 4.456 4.566 -0.110 RESID 36 (S): C 173.880 173.880 174.293 -0.413 RESID 36 (S): CA 58.255 58.255 58.988 -0.733 RESID 36 (S): CB 64.195 64.195 64.373 -0.178 RESID 36 (S): H 8.456 8.456 8.005 0.451 RESID 37 (W): N 121.744 121.744 121.287 0.457 RESID 37 (W): HA 4.528 4.528 4.852 -0.324 RESID 37 (W): C 176.500 176.500 175.606 0.894 RESID 37 (W): CA 58.090 58.090 57.252 0.838 RESID 37 (W): CB 31.007 31.007 30.694 0.313 RESID 37 (W): H 8.171 8.171 7.690 0.481 RESID 38 (K): N 123.158 123.158 120.145 3.013 RESID 38 (K): HA 4.626 4.626 4.844 -0.218 RESID 38 (K): C 172.839 172.839 174.747 -1.908 RESID 38 (K): CA 55.156 55.156 54.192 0.964 RESID 38 (K): CB 36.656 36.656 35.698 0.958 RESID 38 (K): H 8.736 8.736 8.883 -0.147 RESID 39 (K): N 121.526 121.526 123.267 -1.741 RESID 39 (K): HA 4.740 4.740 4.554 0.186 RESID 39 (K): C 177.510 177.510 175.979 1.531 RESID 39 (K): CA 54.316 54.316 54.544 -0.228 RESID 39 (K): CB 33.357 33.357 33.405 -0.048 RESID 39 (K): H 8.123 8.123 8.327 -0.204 RESID 40 (N): N 123.988 123.988 126.148 -2.160 RESID 40 (N): HA 5.056 5.056 5.051 0.005 RESID 40 (N): C 177.524 177.524 176.393 1.131 RESID 40 (N): CA 50.840 50.840 51.900 -1.060 RESID 40 (N): CB 39.156 39.156 39.614 -0.458 RESID 40 (N): H 8.583 8.583 8.956 -0.373 RESID 41 (Q): N 116.529 116.529 117.374 -0.845 RESID 41 (Q): HA 4.060 4.060 3.979 0.081 RESID 41 (Q): C 175.829 175.829 175.859 -0.030 RESID 41 (Q): CA 57.761 57.761 58.353 -0.592 RESID 41 (Q): CB 27.947 27.947 27.999 -0.052 RESID 41 (Q): H 8.856 8.856 8.773 0.083 RESID 42 (Y): N 119.255 119.255 118.668 0.587 RESID 42 (Y): HA 4.651 4.651 4.503 0.148 RESID 42 (Y): C 175.782 175.782 175.957 -0.175 RESID 42 (Y): CA 57.120 57.120 57.642 -0.522 RESID 42 (Y): CB 38.118 38.118 38.042 0.076 RESID 42 (Y): H 7.604 7.604 7.489 0.115 RESID 43 (G): N 106.354 106.354 107.558 -1.204 RESID 43 (G): C 173.297 173.297 174.601 -1.304 RESID 43 (G): CA 45.163 45.163 45.029 0.133 RESID 43 (G): H 7.993 7.993 7.866 0.127 RESID 44 (T): N 120.062 120.062 118.664 1.398 RESID 44 (T): HA 4.176 4.176 4.512 -0.336 RESID 44 (T): C 173.969 173.969 173.801 0.168 RESID 44 (T): CA 62.132 62.132 63.460 -1.328 RESID 44 (T): CB 68.989 68.989 69.957 -0.967 RESID 44 (T): H 7.781 7.781 8.129 -0.348 RESID 45 (W): N 129.666 129.666 126.423 3.243 RESID 45 (W): HA 5.676 5.676 5.334 0.342 RESID 45 (W): C 175.999 175.999 176.480 -0.481 RESID 45 (W): CA 56.606 56.606 56.751 -0.145 RESID 45 (W): CB 30.641 30.641 30.823 -0.182 RESID 45 (W): H 8.041 8.041 8.543 -0.502 RESID 46 (Y): N 122.938 122.938 118.417 4.521 RESID 46 (Y): HA 6.338 6.338 6.084 0.254 RESID 46 (Y): C 173.663 173.663 173.382 0.281 RESID 46 (Y): CA 56.307 56.307 55.430 0.877 RESID 46 (Y): CB 44.125 44.125 42.348 1.777 RESID 46 (Y): H 10.329 10.329 9.495 0.834 RESID 47 (K): N 118.986 118.986 117.214 1.772 RESID 47 (K): HA 4.771 4.771 4.784 -0.013 RESID 47 (K): C 172.462 172.462 173.771 -1.309 RESID 47 (K): CA 53.712 53.712 52.736 0.976 RESID 47 (K): CB 34.118 34.118 34.520 -0.402 RESID 47 (K): H 8.923 8.923 9.176 -0.253 RESID 48 (P): HA 4.802 4.802 4.951 -0.149 RESID 48 (P): C 176.747 176.747 175.927 0.820 RESID 48 (P): CA 62.665 62.665 62.652 0.013 RESID 48 (P): CB 32.039 32.039 31.741 0.298 RESID 49 (E): N 125.285 125.285 124.453 0.832 RESID 49 (E): HA 3.988 3.988 4.477 -0.489 RESID 49 (E): C 170.927 170.927 174.375 -3.448 RESID 49 (E): CA 57.870 57.870 55.765 2.105 RESID 49 (E): CB 33.230 33.230 33.215 0.015 RESID 49 (E): H 7.771 7.771 8.457 -0.686 RESID 50 (N): N 122.328 122.328 123.738 -1.410 RESID 50 (N): HA 5.398 5.398 5.612 -0.214 RESID 50 (N): C 173.648 173.648 173.465 0.183 RESID 50 (N): CA 51.686 51.686 52.227 -0.541 RESID 50 (N): CB 39.646 39.646 39.627 0.019 RESID 50 (N): H 8.148 8.148 8.530 -0.382 RESID 51 (A): N 126.527 126.527 127.974 -1.447 RESID 51 (A): HA 4.453 4.453 4.416 0.037 RESID 51 (A): C 172.872 172.872 174.476 -1.604 RESID 51 (A): CA 51.597 51.597 51.171 0.426 RESID 51 (A): CB 19.670 19.670 22.220 -2.550 RESID 51 (A): H 7.085 7.085 7.468 -0.383 RESID 52 (T): N 112.831 112.831 115.426 -2.595 RESID 52 (T): HA 5.167 5.167 4.924 0.243 RESID 52 (T): C 172.852 172.852 172.984 -0.132 RESID 52 (T): CA 62.232 62.232 62.083 0.149 RESID 52 (T): CB 71.068 71.068 69.965 1.103 RESID 52 (T): H 8.036 8.036 8.391 -0.355 RESID 53 (F): N 127.883 127.883 129.294 -1.411 RESID 53 (F): HA 5.323 5.323 5.219 0.104 RESID 53 (F): C 172.928 172.928 173.145 -0.217 RESID 53 (F): CA 55.275 55.275 55.559 -0.284 RESID 53 (F): CB 43.205 43.205 42.016 1.189 RESID 53 (F): H 9.714 9.714 9.562 0.152 RESID 54 (V): N 127.284 127.284 128.728 -1.444 RESID 54 (V): HA 4.320 4.320 4.013 0.307 RESID 54 (V): C 175.842 175.842 174.188 1.654 RESID 54 (V): CA 60.152 60.152 60.977 -0.825 RESID 54 (V): CB 31.738 31.738 31.542 0.196 RESID 54 (V): H 8.583 8.583 8.823 -0.240 RESID 55 (N): N 125.723 125.723 125.009 0.714 RESID 55 (N): HA 4.160 4.160 4.391 -0.231 RESID 55 (N): C 176.333 176.333 174.809 1.524 RESID 55 (N): CA 53.589 53.589 52.644 0.945 RESID 55 (N): CB 38.645 38.645 40.613 -1.968 RESID 55 (N): H 8.970 8.970 7.970 1.000 RESID 56 (G): N 114.389 114.389 110.342 4.047 RESID 56 (G): C 173.882 173.882 174.050 -0.168 RESID 56 (G): CA 44.676 44.676 46.057 -1.381 RESID 56 (G): H 8.360 8.360 8.616 -0.256 RESID 57 (N): N 115.511 115.511 119.149 -3.638 RESID 57 (N): HA 4.511 4.511 4.603 -0.092 RESID 57 (N): C 174.741 174.741 175.528 -0.787 RESID 57 (N): CA 54.213 54.213 54.081 0.132 RESID 57 (N): CB 38.629 38.629 38.421 0.208 RESID 57 (N): H 8.149 8.149 8.618 -0.469 RESID 58 (Q): N 118.128 118.128 116.842 1.286 RESID 58 (Q): HA 4.960 4.960 4.769 0.191 RESID 58 (Q): C 172.603 172.603 173.055 -0.452 RESID 58 (Q): CA 52.633 52.633 52.504 0.129 RESID 58 (Q): CB 30.568 30.568 28.492 2.076 RESID 58 (Q): H 7.702 7.702 7.777 -0.075 RESID 59 (P): HA 4.940 4.940 4.862 0.078 RESID 59 (P): C 176.506 176.506 176.246 0.260 RESID 59 (P): CA 62.256 62.256 62.447 -0.191 RESID 59 (P): CB 32.660 32.660 32.731 -0.071 RESID 60 (I): N 120.974 120.974 122.631 -1.657 RESID 60 (I): HA 4.274 4.274 4.289 -0.015 RESID 60 (I): C 175.190 175.190 175.099 0.091 RESID 60 (I): CA 60.687 60.687 60.531 0.156 RESID 60 (I): CB 42.745 42.745 41.882 0.863 RESID 60 (I): H 8.126 8.126 8.907 -0.781 RESID 61 (V): N 128.224 128.224 129.055 -0.831 RESID 61 (V): HA 4.113 4.113 4.449 -0.336 RESID 61 (V): C 175.973 175.973 175.415 0.558 RESID 61 (V): CA 64.276 64.276 61.521 2.755 RESID 61 (V): CB 31.930 31.930 32.721 -0.791 RESID 61 (V): H 8.421 8.421 8.690 -0.269 RESID 62 (T): N 118.454 118.454 122.491 -4.037 RESID 62 (T): HA 5.021 5.021 4.751 0.270 RESID 62 (T): C 174.936 174.936 174.246 0.690 RESID 62 (T): CA 61.286 61.286 61.166 0.120 RESID 62 (T): CB 71.133 71.133 70.610 0.523 RESID 62 (T): H 7.989 7.989 9.262 -1.273 RESID 63 (R): N 118.225 118.225 118.655 -0.430 RESID 63 (R): HA 5.429 5.429 5.440 -0.011 RESID 63 (R): C 175.607 175.607 175.658 -0.051 RESID 63 (R): CA 52.647 52.647 53.091 -0.444 RESID 63 (R): CB 33.603 33.603 33.173 0.430 RESID 63 (R): H 9.336 9.336 9.145 0.191 RESID 64 (I): N 119.746 119.746 121.904 -2.158 RESID 64 (I): HA 4.465 4.465 4.062 0.403 RESID 64 (I): C 179.206 179.206 177.349 1.857 RESID 64 (I): CA 60.189 60.189 61.655 -1.466 RESID 64 (I): CB 38.248 38.248 37.684 0.564 RESID 64 (I): H 8.741 8.741 8.609 0.132 RESID 65 (G): N 116.059 116.059 118.620 -2.561 RESID 65 (G): C 174.185 174.185 173.861 0.324 RESID 65 (G): CA 47.671 47.671 46.348 1.323 RESID 65 (G): H 9.316 9.316 9.049 0.267 RESID 66 (S): N 114.840 114.840 116.027 -1.187 RESID 66 (S): HA 4.160 4.160 4.162 -0.002 RESID 66 (S): C 170.281 170.281 171.444 -1.163 RESID 66 (S): CA 56.207 56.207 54.762 1.445 RESID 66 (S): CB 63.737 63.737 65.225 -1.488 RESID 66 (S): H 7.412 7.412 7.447 -0.035 RESID 67 (P): HA 2.639 2.639 3.713 -1.074 RESID 67 (P): C 170.030 170.030 174.395 -4.365 RESID 67 (P): CA 59.670 59.670 61.283 -1.613 RESID 67 (P): CB 25.910 25.910 31.303 -5.393 RESID 68 (F): N 111.778 111.778 118.846 -7.068 RESID 68 (F): HA 4.493 4.493 4.401 0.092 RESID 68 (F): C 177.055 177.055 175.909 1.146 RESID 68 (F): CA 55.628 55.628 56.688 -1.060 RESID 68 (F): CB 43.358 43.358 41.750 1.608 RESID 68 (F): H 6.610 6.610 7.054 -0.444 RESID 69 (L): N 119.491 119.491 122.731 -3.240 RESID 69 (L): HA 4.313 4.313 4.330 -0.017 RESID 69 (L): C 176.326 176.326 177.370 -1.044 RESID 69 (L): CA 56.231 56.231 57.710 -1.479 RESID 69 (L): CB 40.870 40.870 41.856 -0.986 RESID 69 (L): H 8.388 8.388 8.554 -0.166 RESID 70 (N): N 112.229 112.229 114.874 -2.645 RESID 70 (N): HA 4.842 4.842 4.764 0.078 RESID 70 (N): C 175.620 175.620 174.760 0.860 RESID 70 (N): CA 51.668 51.668 52.140 -0.472 RESID 70 (N): CB 37.653 37.653 37.425 0.228 RESID 70 (N): H 7.675 7.675 8.448 -0.773 RESID 71 (A): N 123.955 123.955 124.818 -0.863 RESID 71 (A): HA 4.559 4.559 4.352 0.207 RESID 71 (A): C 174.274 174.274 175.850 -1.576 RESID 71 (A): CA 51.470 51.470 51.244 0.226 RESID 71 (A): CB 17.843 17.843 18.166 -0.323 RESID 71 (A): H 7.152 7.152 7.228 -0.076 RESID 72 (P): HA 4.413 4.413 4.346 0.067 RESID 72 (P): C 176.342 176.342 176.023 0.319 RESID 72 (P): CA 63.119 63.119 63.447 -0.328 RESID 72 (P): CB 32.156 32.156 31.723 0.433 RESID 73 (V): N 121.078 121.078 118.419 2.659 RESID 73 (V): HA 4.284 4.284 5.007 -0.723 RESID 73 (V): C 177.864 177.864 177.401 0.463 RESID 73 (V): CA 63.277 63.277 58.926 4.351 RESID 73 (V): CB 32.724 32.724 34.282 -1.558 RESID 73 (V): H 8.328 8.328 8.012 0.316 RESID 74 (G): N 114.118 114.118 108.234 5.884 RESID 74 (G): C 173.963 173.963 174.266 -0.303 RESID 74 (G): CA 44.785 44.785 44.935 -0.150 RESID 74 (G): H 8.781 8.781 8.859 -0.078 RESID 75 (G): N 107.324 107.324 110.086 -2.762 RESID 75 (G): C 173.460 173.460 172.764 0.696 RESID 75 (G): CA 43.748 43.748 44.144 -0.396 RESID 75 (G): H 7.278 7.278 7.891 -0.613 RESID 76 (N): N 119.682 119.682 124.044 -4.362 RESID 76 (N): HA 5.422 5.422 4.754 0.668 RESID 76 (N): C 175.760 175.760 174.651 1.109 RESID 76 (N): CA 52.277 52.277 53.201 -0.924 RESID 76 (N): CB 39.213 39.213 39.633 -0.420 RESID 76 (N): H 8.797 8.797 8.630 0.167 RESID 77 (L): N 129.545 129.545 129.473 0.072 RESID 77 (L): HA 4.871 4.871 4.991 -0.120 RESID 77 (L): C 174.374 174.374 174.584 -0.210 RESID 77 (L): CA 52.214 52.214 51.082 1.132 RESID 77 (L): CB 43.071 43.071 43.932 -0.861 RESID 77 (L): H 10.083 10.083 8.884 1.199 RESID 78 (P): HA 4.329 4.329 4.495 -0.166 RESID 78 (P): C 177.553 177.553 176.000 1.553 RESID 78 (P): CA 62.581 62.581 62.131 0.450 RESID 78 (P): CB 32.721 32.721 32.664 0.057 RESID 79 (A): N 125.294 125.294 122.264 3.030 RESID 79 (A): HA 4.260 4.260 4.248 0.012 RESID 79 (A): C 179.984 179.984 178.156 1.828 RESID 79 (A): CA 53.178 53.178 52.964 0.214 RESID 79 (A): CB 18.246 18.246 18.557 -0.311 RESID 79 (A): H 8.585 8.585 8.303 0.282 RESID 80 (G): N 110.970 110.970 110.836 0.134 RESID 80 (G): C 173.499 173.499 173.978 -0.479 RESID 80 (G): CA 45.954 45.954 44.584 1.370 RESID 80 (G): H 8.004 8.004 8.495 -0.491 RESID 81 (A): N 122.249 122.249 124.001 -1.752 RESID 81 (A): HA 4.251 4.251 4.377 -0.126 RESID 81 (A): C 175.709 175.709 176.339 -0.630 RESID 81 (A): CA 52.765 52.765 52.491 0.274 RESID 81 (A): CB 20.853 20.853 19.393 1.460 RESID 81 (A): H 7.363 7.363 7.435 -0.072 RESID 82 (T): N 114.980 114.980 120.520 -5.540 RESID 82 (T): HA 5.171 5.171 4.723 0.448 RESID 82 (T): C 174.618 174.618 173.564 1.054 RESID 82 (T): CA 62.118 62.118 62.213 -0.095 RESID 82 (T): CB 70.555 70.555 68.729 1.826 RESID 82 (T): H 8.181 8.181 8.347 -0.166 RESID 83 (I): N 127.480 127.480 129.161 -1.681 RESID 83 (I): HA 4.404 4.404 4.376 0.028 RESID 83 (I): C 173.926 173.926 174.261 -0.335 RESID 83 (I): CA 58.339 58.339 58.774 -0.435 RESID 83 (I): CB 42.228 42.228 40.500 1.728 RESID 83 (I): H 9.627 9.627 9.330 0.297 RESID 84 (V): N 128.246 128.246 128.850 -0.604 RESID 84 (V): HA 4.673 4.673 4.449 0.224 RESID 84 (V): C 175.501 175.501 174.809 0.692 RESID 84 (V): CA 62.135 62.135 61.014 1.121 RESID 84 (V): CB 31.656 31.656 32.995 -1.339 RESID 84 (V): H 8.059 8.059 8.646 -0.587 RESID 85 (Y): N 126.862 126.862 125.817 1.045 RESID 85 (Y): HA 5.425 5.425 4.829 0.596 RESID 85 (Y): C 174.273 174.273 173.744 0.529 RESID 85 (Y): CA 55.811 55.811 55.394 0.417 RESID 85 (Y): CB 42.276 42.276 40.058 2.218 RESID 85 (Y): H 8.840 8.840 8.659 0.181 RESID 86 (D): N 115.086 115.086 120.606 -5.520 RESID 86 (D): HA 5.468 5.468 4.894 0.574 RESID 86 (D): C 177.943 177.943 175.663 2.280 RESID 86 (D): CA 54.203 54.203 53.928 0.275 RESID 86 (D): CB 43.575 43.575 43.681 -0.106 RESID 86 (D): H 8.843 8.843 9.020 -0.177 RESID 87 (E): N 124.208 124.208 119.219 4.989 RESID 87 (E): HA 5.115 5.115 5.242 -0.127 RESID 87 (E): C 173.613 173.613 174.436 -0.823 RESID 87 (E): CA 55.772 55.772 55.039 0.733 RESID 87 (E): CB 35.507 35.507 33.703 1.804 RESID 87 (E): H 8.121 8.121 8.013 0.108 RESID 88 (V): N 121.754 121.754 125.588 -3.834 RESID 88 (V): HA 5.714 5.714 4.840 0.874 RESID 88 (V): C 175.480 175.480 174.832 0.648 RESID 88 (V): CA 59.770 59.770 60.534 -0.764 RESID 88 (V): CB 35.644 35.644 34.069 1.575 RESID 88 (V): H 8.822 8.822 9.029 -0.207 RESID 89 (C): N 118.234 118.234 125.210 -6.976 RESID 89 (C): HA 6.299 6.299 5.969 0.330 RESID 89 (C): C 174.126 174.126 174.266 -0.140 RESID 89 (C): CA 56.085 56.085 56.699 -0.614 RESID 89 (C): CB 33.104 33.104 32.392 0.712 RESID 89 (C): H 9.404 9.404 9.527 -0.123 RESID 90 (I): N 122.085 122.085 122.334 -0.249 RESID 90 (I): HA 5.233 5.233 4.606 0.627 RESID 90 (I): C 176.210 176.210 174.133 2.077 RESID 90 (I): CA 61.559 61.559 60.615 0.944 RESID 90 (I): CB 41.489 41.489 40.257 1.232 RESID 90 (I): H 9.773 9.773 9.442 0.331 RESID 91 (Q): N 125.884 125.884 126.970 -1.086 RESID 91 (Q): HA 4.619 4.619 4.859 -0.240 RESID 91 (Q): C 176.019 176.019 174.499 1.520 RESID 91 (Q): CA 55.222 55.222 52.954 2.268 RESID 91 (Q): CB 31.193 31.193 33.147 -1.954 RESID 91 (Q): H 8.910 8.910 8.728 0.182 RESID 92 (A): N 131.300 131.300 128.475 2.825 RESID 92 (A): HA 4.524 4.524 4.163 0.361 RESID 92 (A): C 178.514 178.514 177.723 0.791 RESID 92 (A): CA 53.466 53.466 54.090 -0.624 RESID 92 (A): CB 18.269 18.269 18.340 -0.071 RESID 92 (A): H 9.888 9.888 8.846 1.042 RESID 93 (G): N 107.622 107.622 112.403 -4.781 RESID 93 (G): C 174.796 174.796 173.602 1.194 RESID 93 (G): CA 46.470 46.470 45.129 1.341 RESID 93 (G): H 9.675 9.675 8.629 1.046 RESID 94 (H): N 118.233 118.233 119.604 -1.371 RESID 94 (H): HA 4.826 4.826 5.182 -0.356 RESID 94 (H): C 173.575 173.575 172.991 0.584 RESID 94 (H): CA 56.220 56.220 55.638 0.582 RESID 94 (H): CB 31.733 31.733 33.727 -1.994 RESID 94 (H): H 8.337 8.337 8.477 -0.140 RESID 95 (I): N 118.964 118.964 121.516 -2.552 RESID 95 (I): HA 5.211 5.211 4.526 0.685 RESID 95 (I): C 174.555 174.555 173.845 0.710 RESID 95 (I): CA 60.982 60.982 60.315 0.667 RESID 95 (I): CB 38.783 38.783 40.346 -1.563 RESID 95 (I): H 8.116 8.116 8.024 0.092 RESID 96 (W): N 127.092 127.092 127.715 -0.623 RESID 96 (W): HA 5.477 5.477 5.685 -0.208 RESID 96 (W): C 176.216 176.216 175.642 0.574 RESID 96 (W): CA 54.243 54.243 55.346 -1.103 RESID 96 (W): CB 31.768 31.768 33.281 -1.513 RESID 96 (W): H 9.869 9.869 9.123 0.746 RESID 97 (I): N 113.283 113.283 117.616 -4.333 RESID 97 (I): HA 5.472 5.472 5.342 0.130 RESID 97 (I): C 175.278 175.278 174.890 0.388 RESID 97 (I): CA 59.184 59.184 58.630 0.554 RESID 97 (I): CB 39.649 39.649 41.113 -1.464 RESID 97 (I): H 8.893 8.893 8.952 -0.059 RESID 98 (G): N 109.684 109.684 112.419 -2.735 RESID 98 (G): C 172.048 172.048 172.227 -0.179 RESID 98 (G): CA 45.120 45.120 43.330 1.790 RESID 98 (G): H 9.043 9.043 9.094 -0.051 RESID 99 (Y): N 117.809 117.809 121.785 -3.976 RESID 99 (Y): HA 4.908 4.908 5.055 -0.147 RESID 99 (Y): C 172.626 172.626 172.925 -0.299 RESID 99 (Y): CA 56.259 56.259 55.148 1.111 RESID 99 (Y): CB 40.147 40.147 40.866 -0.719 RESID 99 (Y): H 8.434 8.434 8.731 -0.297 RESID 100 (N): N 117.139 117.139 120.516 -3.377 RESID 100 (N): HA 5.286 5.286 5.168 0.118 RESID 100 (N): C 175.315 175.315 174.928 0.387 RESID 100 (N): CA 51.986 51.986 51.983 0.004 RESID 100 (N): CB 39.375 39.375 39.571 -0.196 RESID 100 (N): H 8.844 8.844 8.714 0.130 RESID 101 (A): N 126.218 126.218 129.031 -2.813 RESID 101 (A): HA 4.637 4.637 4.664 -0.027 RESID 101 (A): C 179.095 179.095 178.552 0.543 RESID 101 (A): CA 51.212 51.212 51.152 0.060 RESID 101 (A): CB 20.642 20.642 19.947 0.695 RESID 101 (A): H 8.870 8.870 8.900 -0.030 RESID 102 (Y): N 121.067 121.067 119.805 1.262 RESID 102 (Y): HA 4.339 4.339 4.272 0.067 RESID 102 (Y): C 175.986 175.986 176.373 -0.387 RESID 102 (Y): CA 60.144 60.144 60.114 0.030 RESID 102 (Y): CB 37.653 37.653 37.626 0.027 RESID 102 (Y): H 8.720 8.720 8.680 0.040 RESID 103 (N): N 115.289 115.289 118.324 -3.035 RESID 103 (N): HA 4.412 4.412 4.643 -0.231 RESID 103 (N): C 175.963 175.963 176.204 -0.241 RESID 103 (N): CA 52.246 52.246 52.911 -0.665 RESID 103 (N): CB 37.245 37.245 38.648 -1.403 RESID 103 (N): H 7.490 7.490 7.471 0.019 RESID 104 (G): N 107.204 107.204 106.975 0.229 RESID 104 (G): C 174.620 174.620 173.478 1.142 RESID 104 (G): CA 45.128 45.128 45.006 0.122 RESID 104 (G): H 8.020 8.020 8.298 -0.278 RESID 105 (N): N 118.581 118.581 118.885 -0.304 RESID 105 (N): HA 4.576 4.576 4.684 -0.108 RESID 105 (N): C 173.805 173.805 173.836 -0.031 RESID 105 (N): CA 53.030 53.030 51.871 1.159 RESID 105 (N): CB 38.984 38.984 40.504 -1.520 RESID 105 (N): H 7.703 7.703 7.595 0.108 RESID 106 (R): N 123.191 123.191 124.883 -1.692 RESID 106 (R): HA 4.564 4.564 4.621 -0.057 RESID 106 (R): C 174.360 174.360 175.073 -0.713 RESID 106 (R): CA 54.662 54.662 55.395 -0.733 RESID 106 (R): CB 30.607 30.607 29.966 0.641 RESID 106 (R): H 8.635 8.635 8.628 0.007 RESID 107 (V): N 128.482 128.482 126.054 2.428 RESID 107 (V): HA 4.553 4.553 4.481 0.072 RESID 107 (V): C 172.290 172.290 174.014 -1.724 RESID 107 (V): CA 60.684 60.684 60.751 -0.067 RESID 107 (V): CB 34.477 34.477 33.761 0.716 RESID 107 (V): H 8.668 8.668 8.489 0.179 RESID 108 (Y): N 119.055 119.055 124.776 -5.721 RESID 108 (Y): HA 5.493 5.493 5.712 -0.219 RESID 108 (Y): C 175.215 175.215 175.190 0.025 RESID 108 (Y): CA 56.572 56.572 56.290 0.282 RESID 108 (Y): CB 42.435 42.435 41.608 0.827 RESID 108 (Y): H 8.944 8.944 9.208 -0.264 RESID 109 (C): N 124.377 124.377 122.067 2.310 RESID 109 (C): HA 5.445 5.445 5.054 0.391 RESID 109 (C): C 171.899 171.899 173.534 -1.635 RESID 109 (C): CA 54.165 54.165 55.620 -1.455 RESID 109 (C): CB 29.803 29.803 31.151 -1.348 RESID 109 (C): H 9.675 9.675 9.261 0.414 RESID 110 (P): HA 4.179 4.179 2.915 1.264 RESID 110 (P): C 175.490 175.490 177.142 -1.652 RESID 110 (P): CA 62.598 62.598 63.556 -0.958 RESID 110 (P): CB 29.456 29.456 31.088 -1.632 RESID 111 (V): N 109.293 109.293 111.599 -2.306 RESID 111 (V): HA 4.409 4.409 3.502 0.907 RESID 111 (V): C 173.598 173.598 174.533 -0.935 RESID 111 (V): CA 61.093 61.093 64.960 -3.868 RESID 111 (V): CB 33.521 33.521 30.338 3.183 RESID 111 (V): H 8.382 8.382 7.369 1.013 RESID 112 (R): N 110.825 110.825 116.383 -5.558 RESID 112 (R): HA 3.158 3.158 3.820 -0.662 RESID 112 (R): C 175.480 175.480 174.398 1.082 RESID 112 (R): CA 54.449 54.449 53.940 0.509 RESID 112 (R): CB 32.146 32.146 32.888 -0.742 RESID 112 (R): H 6.735 6.735 7.740 -1.005 RESID 113 (T): N 111.002 111.002 117.397 -6.395 RESID 113 (T): HA 4.238 4.238 4.223 0.015 RESID 113 (T): C 174.123 174.123 173.987 0.136 RESID 113 (T): CA 62.468 62.468 64.513 -2.045 RESID 113 (T): CB 70.502 70.502 69.043 1.459 RESID 113 (T): H 8.898 8.898 7.437 1.461 RESID 114 (C): N 119.522 119.522 125.817 -6.295 RESID 114 (C): HA 4.515 4.515 5.343 -0.828 RESID 114 (C): C 172.669 172.669 172.953 -0.284 RESID 114 (C): CA 59.617 59.617 57.891 1.726 RESID 114 (C): CB 29.545 29.545 30.986 -1.441 RESID 114 (C): H 7.936 7.936 8.426 -0.490 RESID 115 (Q): N 129.342 129.342 121.416 7.926 RESID 115 (Q): HA 4.628 4.628 4.601 0.027 RESID 115 (Q): C 175.456 175.456 175.904 -0.448 RESID 115 (Q): CA 54.242 54.242 53.931 0.311 RESID 115 (Q): CB 31.176 31.176 31.637 -0.461 RESID 115 (Q): H 7.963 7.963 8.821 -0.858 RESID 116 (G): N 112.311 112.311 107.673 4.638 RESID 116 (G): C 171.907 171.907 172.310 -0.403 RESID 116 (G): CA 44.217 44.217 44.925 -0.708 RESID 116 (G): H 8.591 8.591 8.205 0.386 RESID 117 (V): N 110.113 110.113 120.303 -10.190 RESID 117 (V): HA 4.138 4.138 4.331 -0.193 RESID 117 (V): C 171.857 171.857 173.662 -1.805 RESID 117 (V): CA 57.957 57.957 58.364 -0.407 RESID 117 (V): CB 32.549 32.549 34.798 -2.249 RESID 117 (V): H 7.745 7.745 7.784 -0.039 RESID 118 (P): HA 4.496 4.496 3.812 0.684 RESID 118 (P): CA 61.490 61.490 62.395 -0.905 RESID 118 (P): CB 29.760 29.760 30.783 -1.023 RESID 119 (P): HA 4.376 4.376 3.716 0.660 RESID 119 (P): C 176.006 176.006 176.212 -0.206 RESID 119 (P): CA 64.156 64.156 63.413 0.743 RESID 119 (P): CB 34.035 34.035 32.010 2.025 RESID 120 (N): N 124.472 124.472 119.242 5.230 RESID 120 (N): HA 4.904 4.904 4.457 0.447 RESID 120 (N): C 172.963 172.963 173.605 -0.642 RESID 120 (N): CA 53.115 53.115 52.532 0.583 RESID 120 (N): CB 39.227 39.227 38.531 0.696 RESID 120 (N): H 8.414 8.414 7.566 0.848 RESID 121 (H): N 120.276 120.276 120.933 -0.657 RESID 121 (H): HA 4.427 4.427 5.198 -0.771 RESID 121 (H): C 174.788 174.788 174.816 -0.028 RESID 121 (H): CA 55.700 55.700 53.303 2.397 RESID 121 (H): CB 30.708 30.708 30.409 0.299 RESID 121 (H): H 8.591 8.591 7.567 1.024 RESID 122 (I): N 120.474 120.474 125.552 -5.078 RESID 122 (I): HA 4.345 4.345 4.484 -0.139 RESID 122 (I): C 174.718 174.718 174.215 0.503 RESID 122 (I): CA 58.130 58.130 58.843 -0.713 RESID 122 (I): CB 39.770 39.770 38.101 1.669 RESID 122 (I): H 8.883 8.883 9.191 -0.308 RESID 123 (P): HA 4.496 4.496 5.122 -0.626 RESID 123 (P): C 177.104 177.104 176.278 0.826 RESID 123 (P): CA 62.607 62.607 61.962 0.645 RESID 123 (P): CB 32.529 32.529 32.713 -0.184 RESID 124 (G): N 111.030 111.030 109.302 1.728 RESID 124 (G): C 173.906 173.906 173.554 0.352 RESID 124 (G): CA 43.117 43.117 44.676 -1.559 RESID 124 (G): H 8.553 8.553 8.330 0.223 RESID 125 (V): N 121.916 121.916 121.770 0.146 RESID 125 (V): HA 3.920 3.920 3.965 -0.045 RESID 125 (V): C 176.148 176.148 174.988 1.160 RESID 125 (V): CA 63.638 63.638 62.216 1.422 RESID 125 (V): CB 32.118 32.118 32.928 -0.810 RESID 125 (V): H 8.493 8.493 8.039 0.454 RESID 126 (A): N 127.872 127.872 128.705 -0.833 RESID 126 (A): HA 4.490 4.490 4.283 0.207 RESID 126 (A): C 179.447 179.447 176.922 2.525 RESID 126 (A): CA 52.669 52.669 51.495 1.174 RESID 126 (A): CB 20.628 20.628 19.640 0.988 RESID 126 (A): H 8.835 8.835 8.167 0.668 RESID 127 (W): N 121.928 121.928 123.292 -1.364 RESID 127 (W): HA 5.113 5.113 4.908 0.205 RESID 127 (W): C 174.684 174.684 175.828 -1.144 RESID 127 (W): CA 55.629 55.629 55.575 0.054 RESID 127 (W): CB 28.154 28.154 31.296 -3.142 RESID 127 (W): H 8.555 8.555 8.264 0.291 RESID 128 (G): N 103.981 103.981 105.413 -1.432 RESID 128 (G): C 171.694 171.694 172.320 -0.626 RESID 128 (G): CA 45.689 45.689 44.956 0.732 RESID 128 (G): H 7.280 7.280 7.632 -0.352 RESID 129 (V): N 119.078 119.078 120.727 -1.649 RESID 129 (V): HA 4.343 4.343 4.418 -0.075 RESID 129 (V): C 173.255 173.255 174.768 -1.513 RESID 129 (V): CA 60.661 60.661 60.772 -0.111 RESID 129 (V): CB 35.551 35.551 34.045 1.506 RESID 129 (V): H 8.274 8.274 8.234 0.040 RESID 130 (F): N 122.633 122.633 127.378 -4.745 RESID 130 (F): HA 5.544 5.544 5.269 0.275 RESID 130 (F): C 175.771 175.771 175.928 -0.157 RESID 130 (F): CA 57.176 57.176 58.202 -1.026 RESID 130 (F): CB 40.670 40.670 40.544 0.126 RESID 130 (F): H 8.464 8.464 8.866 -0.402 N HA C CA CB H RESID 3 (A): -4.368 -0.078 1.172 0.934 1.613 -0.503 RESID 4 (K): -0.761 0.063 -0.802 -0.476 -0.564 0.208 RESID 5 (N): 1.194 0.032 -0.669 -0.387 0.720 0.205 RESID 6 (Y): 8.987 0.376 -0.094 -1.521 2.640 0.237 RESID 7 (M): 2.540 -0.355 -0.286 1.198 2.891 -0.056 RESID 8 (D): 1.169 -0.191 -0.411 0.130 -0.588 -0.214 RESID 9 (K): 0.289 -0.018 -0.699 -0.610 -0.549 0.606 RESID 10 (G): -0.264 ----- 1.079 0.395 ----- 0.422 RESID 11 (T): -5.363 -0.212 1.093 0.116 -2.636 0.321 RESID 12 (S): -3.949 0.064 0.144 0.235 0.436 -0.057 RESID 13 (S): -2.038 -0.073 0.160 1.490 0.401 0.085 RESID 14 (S): -2.230 0.390 0.867 -0.800 1.325 -0.628 RESID 15 (T): 0.345 -0.020 0.302 0.019 1.456 0.213 RESID 16 (V): 2.865 -0.280 -0.071 0.871 0.910 0.440 RESID 17 (V): 3.483 0.035 0.105 -0.875 0.022 0.679 RESID 18 (K): -2.280 -0.038 0.462 0.930 0.012 0.248 RESID 19 (D): -4.496 0.084 0.108 -0.188 -0.324 -0.165 RESID 20 (G): -1.530 ----- 0.123 1.214 ----- 0.036 RESID 21 (K): -2.797 0.085 1.160 -0.566 0.812 -0.278 RESID 22 (T): -6.457 -0.169 1.319 0.750 -0.677 0.116 RESID 24 (S): ----- 0.129 -0.062 -0.482 0.205 ----- RESID 25 (A): -2.751 -0.132 0.886 0.791 -0.360 0.329 RESID 26 (S): 0.062 0.124 0.733 -0.350 1.008 0.065 RESID 27 (T): 3.473 0.102 -1.019 -0.297 0.716 0.225 RESID 28 (P): ----- 0.271 -0.259 -1.001 0.750 ----- RESID 29 (A): 6.350 0.356 1.442 -0.080 1.671 0.562 RESID 30 (T): 3.793 0.282 0.311 -1.386 1.162 0.258 RESID 31 (R): 2.527 0.200 -0.455 -2.381 -0.338 0.065 RESID 32 (P): ----- -0.126 1.160 0.284 1.552 ----- RESID 33 (V): 1.620 -0.265 0.180 3.582 -0.581 0.716 RESID 34 (T): -1.741 0.157 -0.095 -1.687 2.821 -0.288 RESID 35 (G): 0.314 ----- -1.113 0.547 ----- 0.145 RESID 36 (S): 1.951 -0.110 -0.413 -0.733 -0.178 0.451 RESID 37 (W): 0.457 -0.324 0.894 0.838 0.313 0.481 RESID 38 (K): 3.013 -0.218 -1.908 0.964 0.958 -0.147 RESID 39 (K): -1.741 0.186 1.531 -0.228 -0.048 -0.204 RESID 40 (N): -2.160 0.005 1.131 -1.060 -0.458 -0.373 RESID 41 (Q): -0.845 0.081 -0.030 -0.592 -0.052 0.083 RESID 42 (Y): 0.587 0.148 -0.175 -0.522 0.076 0.115 RESID 43 (G): -1.204 ----- -1.304 0.133 ----- 0.127 RESID 44 (T): 1.398 -0.336 0.168 -1.328 -0.967 -0.348 RESID 45 (W): 3.243 0.342 -0.481 -0.145 -0.182 -0.502 RESID 46 (Y): 4.521 0.254 0.281 0.877 1.777 0.834 RESID 47 (K): 1.772 -0.013 -1.309 0.976 -0.402 -0.253 RESID 48 (P): ----- -0.149 0.820 0.013 0.298 ----- RESID 49 (E): 0.832 -0.489 -3.448 2.105 0.015 -0.686 RESID 50 (N): -1.410 -0.214 0.183 -0.541 0.019 -0.382 RESID 51 (A): -1.447 0.037 -1.604 0.426 -2.550 -0.383 RESID 52 (T): -2.595 0.243 -0.132 0.149 1.103 -0.355 RESID 53 (F): -1.411 0.104 -0.217 -0.284 1.189 0.152 RESID 54 (V): -1.444 0.307 1.654 -0.825 0.196 -0.240 RESID 55 (N): 0.714 -0.231 1.524 0.945 -1.968 1.000 RESID 56 (G): 4.047 ----- -0.168 -1.381 ----- -0.256 RESID 57 (N): -3.638 -0.092 -0.787 0.132 0.208 -0.469 RESID 58 (Q): 1.286 0.191 -0.452 0.129 2.076 -0.075 RESID 59 (P): ----- 0.078 0.260 -0.191 -0.071 ----- RESID 60 (I): -1.657 -0.015 0.091 0.156 0.863 -0.781 RESID 61 (V): -0.831 -0.336 0.558 2.755 -0.791 -0.269 RESID 62 (T): -4.037 0.270 0.690 0.120 0.523 -1.273 RESID 63 (R): -0.430 -0.011 -0.051 -0.444 0.430 0.191 RESID 64 (I): -2.158 0.403 1.857 -1.466 0.564 0.132 RESID 65 (G): -2.561 ----- 0.324 1.323 ----- 0.267 RESID 66 (S): -1.187 -0.002 -1.163 1.445 -1.488 -0.035 RESID 67 (P): ----- -1.074 -4.365 -1.613 -5.393 ----- RESID 68 (F): -7.068 0.092 1.146 -1.060 1.608 -0.444 RESID 69 (L): -3.240 -0.017 -1.044 -1.479 -0.986 -0.166 RESID 70 (N): -2.645 0.078 0.860 -0.472 0.228 -0.773 RESID 71 (A): -0.863 0.207 -1.576 0.226 -0.323 -0.076 RESID 72 (P): ----- 0.067 0.319 -0.328 0.433 ----- RESID 73 (V): 2.659 -0.723 0.463 4.351 -1.558 0.316 RESID 74 (G): 5.884 ----- -0.303 -0.150 ----- -0.078 RESID 75 (G): -2.762 ----- 0.696 -0.396 ----- -0.613 RESID 76 (N): -4.362 0.668 1.109 -0.924 -0.420 0.167 RESID 77 (L): 0.072 -0.120 -0.210 1.132 -0.861 1.199 RESID 78 (P): ----- -0.166 1.553 0.450 0.057 ----- RESID 79 (A): 3.030 0.012 1.828 0.214 -0.311 0.282 RESID 80 (G): 0.134 ----- -0.479 1.370 ----- -0.491 RESID 81 (A): -1.752 -0.126 -0.630 0.274 1.460 -0.072 RESID 82 (T): -5.540 0.448 1.054 -0.095 1.826 -0.166 RESID 83 (I): -1.681 0.028 -0.335 -0.435 1.728 0.297 RESID 84 (V): -0.604 0.224 0.692 1.121 -1.339 -0.587 RESID 85 (Y): 1.045 0.596 0.529 0.417 2.218 0.181 RESID 86 (D): -5.520 0.574 2.280 0.275 -0.106 -0.177 RESID 87 (E): 4.989 -0.127 -0.823 0.733 1.804 0.108 RESID 88 (V): -3.834 0.874 0.648 -0.764 1.575 -0.207 RESID 89 (C): -6.976 0.330 -0.140 -0.614 0.712 -0.123 RESID 90 (I): -0.249 0.627 2.077 0.944 1.232 0.331 RESID 91 (Q): -1.086 -0.240 1.520 2.268 -1.954 0.182 RESID 92 (A): 2.825 0.361 0.791 -0.624 -0.071 1.042 RESID 93 (G): -4.781 ----- 1.194 1.341 ----- 1.046 RESID 94 (H): -1.371 -0.356 0.584 0.582 -1.994 -0.140 RESID 95 (I): -2.552 0.685 0.710 0.667 -1.563 0.092 RESID 96 (W): -0.623 -0.208 0.574 -1.103 -1.513 0.746 RESID 97 (I): -4.333 0.130 0.388 0.554 -1.464 -0.059 RESID 98 (G): -2.735 ----- -0.179 1.790 ----- -0.051 RESID 99 (Y): -3.976 -0.147 -0.299 1.111 -0.719 -0.297 RESID 100 (N): -3.377 0.118 0.387 0.004 -0.196 0.130 RESID 101 (A): -2.813 -0.027 0.543 0.060 0.695 -0.030 RESID 102 (Y): 1.262 0.067 -0.387 0.030 0.027 0.040 RESID 103 (N): -3.035 -0.231 -0.241 -0.665 -1.403 0.019 RESID 104 (G): 0.229 ----- 1.142 0.122 ----- -0.278 RESID 105 (N): -0.304 -0.108 -0.031 1.159 -1.520 0.108 RESID 106 (R): -1.692 -0.057 -0.713 -0.733 0.641 0.007 RESID 107 (V): 2.428 0.072 -1.724 -0.067 0.716 0.179 RESID 108 (Y): -5.721 -0.219 0.025 0.282 0.827 -0.264 RESID 109 (C): 2.310 0.391 -1.635 -1.455 -1.348 0.414 RESID 110 (P): ----- 1.264 -1.652 -0.958 -1.632 ----- RESID 111 (V): -2.306 0.907 -0.935 -3.868 3.183 1.013 RESID 112 (R): -5.558 -0.662 1.082 0.509 -0.742 -1.005 RESID 113 (T): -6.395 0.015 0.136 -2.045 1.459 1.461 RESID 114 (C): -6.295 -0.828 -0.284 1.726 -1.441 -0.490 RESID 115 (Q): 7.926 0.027 -0.448 0.311 -0.461 -0.858 RESID 116 (G): 4.638 ----- -0.403 -0.708 ----- 0.386 RESID 117 (V): -10.190 -0.193 -1.805 -0.407 -2.249 -0.039 RESID 118 (P): ----- 0.684 ----- -0.905 -1.023 ----- RESID 119 (P): ----- 0.660 -0.206 0.743 2.025 ----- RESID 120 (N): 5.230 0.447 -0.642 0.583 0.696 0.848 RESID 121 (H): -0.657 -0.771 -0.028 2.397 0.299 1.024 RESID 122 (I): -5.078 -0.139 0.503 -0.713 1.669 -0.308 RESID 123 (P): ----- -0.626 0.826 0.645 -0.184 ----- RESID 124 (G): 1.728 ----- 0.352 -1.559 ----- 0.223 RESID 125 (V): 0.146 -0.045 1.160 1.422 -0.810 0.454 RESID 126 (A): -0.833 0.207 2.525 1.174 0.988 0.668 RESID 127 (W): -1.364 0.205 -1.144 0.054 -3.142 0.291 RESID 128 (G): -1.432 ----- -0.626 0.732 ----- -0.352 RESID 129 (V): -1.649 -0.075 -1.513 -0.111 1.506 0.040 RESID 130 (F): -4.745 0.275 -0.157 -1.026 0.126 -0.402 DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 115 Average Difference: 0.821 +/- 3.329 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 143 Average Difference: -0.038 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 127 Average Difference: -0.079 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 128 Average Difference: -0.085 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 113 Average Difference: -0.100 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 115 Average Difference: -0.048 +/- 0.469 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.725 0.041 RESID 2 (N): C 174.930 174.930 174.848 0.082 RESID 2 (N): CA 53.209 53.209 53.188 0.021 RESID 2 (N): CB 39.213 39.213 38.592 0.621 RESID 3 (A): N 124.643 124.643 125.140 -0.497 RESID 3 (A): HA 4.264 4.264 4.137 0.127 RESID 3 (A): C 177.790 177.790 175.945 1.845 RESID 3 (A): CA 52.837 52.837 52.312 0.525 RESID 3 (A): CB 19.240 19.240 18.896 0.344 RESID 3 (A): H 8.386 8.386 8.240 0.146 RESID 4 (K): N 120.203 120.203 120.641 -0.438 RESID 4 (K): HA 4.223 4.223 4.200 0.023 RESID 4 (K): C 176.230 176.230 176.692 -0.462 RESID 4 (K): CA 56.534 56.534 56.112 0.422 RESID 4 (K): CB 32.811 32.811 32.532 0.279 RESID 4 (K): H 8.300 8.300 8.252 0.048 RESID 5 (N): N 119.229 119.229 124.607 -5.378 RESID 5 (N): HA 4.668 4.668 4.708 -0.040 RESID 5 (N): C 175.033 175.033 173.761 1.272 RESID 5 (N): CA 53.125 53.125 53.430 -0.305 RESID 5 (N): CB 38.777 38.777 37.840 0.937 RESID 5 (N): H 8.320 8.320 8.782 -0.462 RESID 6 (Y): N 120.593 120.593 123.339 -2.746 RESID 6 (Y): HA 4.510 4.510 4.546 -0.036 RESID 6 (Y): C 175.554 175.554 175.210 0.344 RESID 6 (Y): CA 58.213 58.213 57.755 0.458 RESID 6 (Y): CB 38.601 38.601 40.370 -1.768 RESID 6 (Y): H 8.087 8.087 7.915 0.172 RESID 7 (M): N 121.477 121.477 124.519 -3.042 RESID 7 (M): HA 4.391 4.391 4.633 -0.242 RESID 7 (M): C 175.609 175.609 175.760 -0.151 RESID 7 (M): CA 55.494 55.494 54.061 1.433 RESID 7 (M): CB 32.970 32.970 30.437 2.533 RESID 7 (M): H 8.121 8.121 8.519 -0.398 RESID 8 (D): N 121.704 121.704 124.714 -3.010 RESID 8 (D): HA 4.555 4.555 4.636 -0.081 RESID 8 (D): C 176.344 176.344 176.666 -0.322 RESID 8 (D): CA 54.471 54.471 54.265 0.206 RESID 8 (D): CB 41.322 41.322 43.016 -1.694 RESID 8 (D): H 8.189 8.189 8.330 -0.141 RESID 9 (K): N 122.168 122.168 123.927 -1.759 RESID 9 (K): HA 4.307 4.307 4.400 -0.093 RESID 9 (K): C 177.267 177.267 176.379 0.888 RESID 9 (K): CA 56.622 56.622 56.338 0.284 RESID 9 (K): CB 32.765 32.765 31.137 1.628 RESID 9 (K): H 8.335 8.335 8.492 -0.157 RESID 10 (G): N 109.505 109.505 111.970 -2.465 RESID 10 (G): C 174.568 174.568 173.834 0.734 RESID 10 (G): CA 45.583 45.583 44.933 0.650 RESID 10 (G): H 8.497 8.497 8.375 0.122 RESID 11 (T): N 113.312 113.312 117.252 -3.940 RESID 11 (T): HA 4.396 4.396 4.350 0.046 RESID 11 (T): C 174.719 174.719 174.165 0.554 RESID 11 (T): CA 61.779 61.779 62.174 -0.395 RESID 11 (T): CB 69.963 69.963 68.458 1.505 RESID 11 (T): H 8.081 8.081 8.164 -0.083 RESID 12 (S): N 118.272 118.272 122.726 -4.454 RESID 12 (S): HA 4.499 4.499 4.692 -0.193 RESID 12 (S): C 174.766 174.766 173.503 1.263 RESID 12 (S): CA 58.432 58.432 57.764 0.668 RESID 12 (S): CB 63.986 63.986 64.692 -0.706 RESID 12 (S): H 8.413 8.413 7.985 0.428 RESID 13 (S): N 118.106 118.106 120.978 -2.872 RESID 13 (S): HA 4.518 4.518 4.469 0.049 RESID 13 (S): C 174.674 174.674 175.094 -0.420 RESID 13 (S): CA 58.607 58.607 58.984 -0.377 RESID 13 (S): CB 63.869 63.869 63.754 0.115 RESID 13 (S): H 8.414 8.414 8.497 -0.083 RESID 14 (S): N 117.724 117.724 123.197 -5.473 RESID 14 (S): HA 4.535 4.535 4.476 0.059 RESID 14 (S): C 174.743 174.743 174.165 0.578 RESID 14 (S): CA 58.630 58.630 59.540 -0.910 RESID 14 (S): CB 63.798 63.798 61.328 2.470 RESID 14 (S): H 8.379 8.379 8.833 -0.454 RESID 15 (T): N 116.549 116.549 115.586 0.963 RESID 15 (T): HA 4.336 4.336 4.369 -0.033 RESID 15 (T): C 174.310 174.310 174.095 0.215 RESID 15 (T): CA 62.161 62.161 62.507 -0.346 RESID 15 (T): CB 69.603 69.603 70.090 -0.487 RESID 15 (T): H 8.195 8.195 8.609 -0.414 RESID 16 (V): N 123.406 123.406 122.377 1.029 RESID 16 (V): HA 4.102 4.102 4.327 -0.225 RESID 16 (V): C 175.934 175.934 175.260 0.674 RESID 16 (V): CA 62.512 62.512 61.313 1.199 RESID 16 (V): CB 32.738 32.738 32.807 -0.069 RESID 16 (V): H 8.121 8.121 7.816 0.305 RESID 17 (V): N 125.445 125.445 123.023 2.422 RESID 17 (V): HA 4.085 4.085 4.269 -0.184 RESID 17 (V): C 176.102 176.102 176.067 0.035 RESID 17 (V): CA 62.279 62.279 62.345 -0.066 RESID 17 (V): CB 32.677 32.677 32.474 0.202 RESID 17 (V): H 8.293 8.293 8.147 0.146 RESID 18 (K): N 126.281 126.281 126.987 -0.706 RESID 18 (K): HA 4.342 4.342 4.267 0.075 RESID 18 (K): C 176.138 176.138 175.749 0.389 RESID 18 (K): CA 56.205 56.205 57.290 -1.085 RESID 18 (K): CB 33.146 33.146 33.055 0.091 RESID 18 (K): H 8.478 8.478 8.862 -0.384 RESID 19 (D): N 121.904 121.904 115.653 6.251 RESID 19 (D): HA 4.564 4.564 4.662 -0.098 RESID 19 (D): C 176.698 176.698 176.202 0.496 RESID 19 (D): CA 54.385 54.385 54.100 0.285 RESID 19 (D): CB 41.223 41.223 42.240 -1.017 RESID 19 (D): H 8.379 8.379 7.679 0.700 RESID 20 (G): N 109.177 109.177 111.144 -1.967 RESID 20 (G): C 174.374 174.374 174.588 -0.214 RESID 20 (G): CA 45.638 45.638 45.204 0.434 RESID 20 (G): H 8.390 8.390 8.573 -0.183 RESID 21 (K): N 120.814 120.814 122.361 -1.547 RESID 21 (K): HA 4.389 4.389 4.318 0.071 RESID 21 (K): C 177.041 177.041 177.228 -0.187 RESID 21 (K): CA 56.576 56.576 56.988 -0.412 RESID 21 (K): CB 33.090 33.090 33.433 -0.343 RESID 21 (K): H 8.229 8.229 8.146 0.083 RESID 22 (T): N 115.105 115.105 114.954 0.151 RESID 22 (T): HA 4.393 4.393 4.448 -0.055 RESID 22 (T): C 174.607 174.607 174.821 -0.214 RESID 22 (T): CA 61.880 61.880 61.948 -0.068 RESID 22 (T): CB 69.736 69.736 67.822 1.914 RESID 22 (T): H 8.237 8.237 8.131 0.106 RESID 24 (S): HA 4.486 4.486 4.465 0.021 RESID 24 (S): C 174.299 174.299 173.784 0.515 RESID 24 (S): CA 58.547 58.547 59.503 -0.956 RESID 24 (S): CB 63.787 63.787 63.723 0.064 RESID 25 (A): N 125.891 125.891 125.929 -0.038 RESID 25 (A): HA 4.376 4.376 4.586 -0.210 RESID 25 (A): C 177.660 177.660 176.226 1.434 RESID 25 (A): CA 52.629 52.629 50.943 1.686 RESID 25 (A): CB 19.291 19.291 18.849 0.442 RESID 25 (A): H 8.328 8.328 7.891 0.437 RESID 26 (S): N 115.155 115.155 120.989 -5.834 RESID 26 (S): HA 4.486 4.486 4.261 0.225 RESID 26 (S): C 174.291 174.291 174.531 -0.240 RESID 26 (S): CA 58.237 58.237 59.492 -1.254 RESID 26 (S): CB 63.917 63.917 63.132 0.785 RESID 26 (S): H 8.267 8.267 8.447 -0.180 RESID 27 (T): N 118.324 118.324 123.900 -5.576 RESID 27 (T): HA 4.627 4.627 4.637 -0.010 RESID 27 (T): C 172.782 172.782 173.725 -0.943 RESID 27 (T): CA 59.748 59.748 60.352 -0.605 RESID 27 (T): CB 69.702 69.702 69.183 0.519 RESID 27 (T): H 8.164 8.164 8.019 0.145 RESID 28 (P): HA 4.403 4.403 4.272 0.131 RESID 28 (P): C 176.630 176.630 177.680 -1.050 RESID 28 (P): CA 63.250 63.250 64.167 -0.917 RESID 28 (P): CB 32.165 32.165 32.029 0.136 RESID 29 (A): N 124.263 124.263 119.544 4.719 RESID 29 (A): HA 4.349 4.349 3.969 0.380 RESID 29 (A): C 177.974 177.974 179.205 -1.231 RESID 29 (A): CA 52.655 52.655 54.425 -1.770 RESID 29 (A): CB 19.277 19.277 17.277 2.000 RESID 29 (A): H 8.432 8.432 8.263 0.169 RESID 30 (T): N 113.368 113.368 115.930 -2.562 RESID 30 (T): HA 4.281 4.281 4.298 -0.017 RESID 30 (T): C 174.257 174.257 175.200 -0.943 RESID 30 (T): CA 61.656 61.656 62.309 -0.653 RESID 30 (T): CB 69.801 69.801 69.346 0.455 RESID 30 (T): H 8.106 8.106 8.291 -0.185 RESID 31 (R): N 124.700 124.700 121.740 2.960 RESID 31 (R): HA 4.650 4.650 4.496 0.154 RESID 31 (R): C 174.094 174.094 174.138 -0.044 RESID 31 (R): CA 54.051 54.051 54.008 0.043 RESID 31 (R): CB 30.374 30.374 29.668 0.706 RESID 31 (R): H 8.318 8.318 7.829 0.489 RESID 32 (P): HA 4.499 4.499 4.393 0.106 RESID 32 (P): C 177.065 177.065 176.192 0.873 RESID 32 (P): CA 63.060 63.060 63.117 -0.057 RESID 32 (P): CB 32.157 32.157 31.213 0.944 RESID 33 (V): N 120.890 120.890 126.275 -5.385 RESID 33 (V): HA 4.208 4.208 3.870 0.338 RESID 33 (V): C 176.668 176.668 177.511 -0.843 RESID 33 (V): CA 62.608 62.608 64.376 -1.768 RESID 33 (V): CB 32.747 32.747 32.051 0.696 RESID 33 (V): H 8.447 8.447 8.146 0.301 RESID 34 (T): N 116.709 116.709 113.217 3.492 RESID 34 (T): HA 4.377 4.377 4.003 0.374 RESID 34 (T): C 174.791 174.791 175.767 -0.976 RESID 34 (T): CA 61.700 61.700 64.914 -3.214 RESID 34 (T): CB 69.697 69.697 67.574 2.123 RESID 34 (T): H 8.221 8.221 8.425 -0.204 RESID 35 (G): N 111.182 111.182 111.428 -0.246 RESID 35 (G): C 173.940 173.940 173.876 0.064 RESID 35 (G): CA 45.656 45.656 46.087 -0.431 RESID 35 (G): H 8.376 8.376 8.383 -0.007 RESID 36 (S): N 116.779 116.779 117.648 -0.869 RESID 36 (S): HA 4.456 4.456 4.511 -0.055 RESID 36 (S): C 173.880 173.880 173.351 0.529 RESID 36 (S): CA 58.255 58.255 58.672 -0.417 RESID 36 (S): CB 64.195 64.195 64.516 -0.321 RESID 36 (S): H 8.456 8.456 8.502 -0.046 RESID 37 (W): N 121.744 121.744 122.459 -0.715 RESID 37 (W): HA 4.528 4.528 4.999 -0.471 RESID 37 (W): C 176.500 176.500 175.449 1.051 RESID 37 (W): CA 58.090 58.090 57.274 0.816 RESID 37 (W): CB 31.007 31.007 31.099 -0.092 RESID 37 (W): H 8.171 8.171 8.426 -0.255 RESID 38 (K): N 123.158 123.158 121.034 2.124 RESID 38 (K): HA 4.626 4.626 4.580 0.046 RESID 38 (K): C 172.839 172.839 174.464 -1.625 RESID 38 (K): CA 55.156 55.156 53.483 1.673 RESID 38 (K): CB 36.656 36.656 36.434 0.222 RESID 38 (K): H 8.736 8.736 8.695 0.041 RESID 39 (K): N 121.526 121.526 126.897 -5.371 RESID 39 (K): HA 4.740 4.740 4.017 0.723 RESID 39 (K): C 177.510 177.510 176.526 0.984 RESID 39 (K): CA 54.316 54.316 55.804 -1.488 RESID 39 (K): CB 33.357 33.357 32.244 1.113 RESID 39 (K): H 8.123 8.123 8.195 -0.072 RESID 40 (N): N 123.988 123.988 126.104 -2.116 RESID 40 (N): HA 5.056 5.056 4.758 0.298 RESID 40 (N): C 177.524 177.524 176.774 0.750 RESID 40 (N): CA 50.840 50.840 52.538 -1.698 RESID 40 (N): CB 39.156 39.156 39.014 0.142 RESID 40 (N): H 8.583 8.583 9.083 -0.500 RESID 41 (Q): N 116.529 116.529 116.389 0.140 RESID 41 (Q): HA 4.060 4.060 4.037 0.023 RESID 41 (Q): C 175.829 175.829 175.420 0.409 RESID 41 (Q): CA 57.761 57.761 57.849 -0.088 RESID 41 (Q): CB 27.947 27.947 27.808 0.139 RESID 41 (Q): H 8.856 8.856 8.659 0.197 RESID 42 (Y): N 119.255 119.255 118.524 0.731 RESID 42 (Y): HA 4.651 4.651 4.650 0.001 RESID 42 (Y): C 175.782 175.782 175.707 0.075 RESID 42 (Y): CA 57.120 57.120 56.875 0.245 RESID 42 (Y): CB 38.118 38.118 37.884 0.234 RESID 42 (Y): H 7.604 7.604 7.795 -0.191 RESID 43 (G): N 106.354 106.354 108.968 -2.614 RESID 43 (G): C 173.297 173.297 174.515 -1.218 RESID 43 (G): CA 45.163 45.163 45.505 -0.342 RESID 43 (G): H 7.993 7.993 7.930 0.063 RESID 44 (T): N 120.062 120.062 117.272 2.790 RESID 44 (T): HA 4.176 4.176 4.782 -0.606 RESID 44 (T): C 173.969 173.969 173.815 0.154 RESID 44 (T): CA 62.132 62.132 63.408 -1.276 RESID 44 (T): CB 68.989 68.989 70.190 -1.201 RESID 44 (T): H 7.781 7.781 8.072 -0.291 RESID 45 (W): N 129.666 129.666 128.560 1.106 RESID 45 (W): HA 5.676 5.676 5.228 0.448 RESID 45 (W): C 175.999 175.999 176.208 -0.209 RESID 45 (W): CA 56.606 56.606 56.926 -0.320 RESID 45 (W): CB 30.641 30.641 29.911 0.730 RESID 45 (W): H 8.041 8.041 8.900 -0.859 RESID 46 (Y): N 122.938 122.938 119.636 3.302 RESID 46 (Y): HA 6.338 6.338 6.221 0.117 RESID 46 (Y): C 173.663 173.663 173.868 -0.205 RESID 46 (Y): CA 56.307 56.307 55.243 1.064 RESID 46 (Y): CB 44.125 44.125 42.504 1.621 RESID 46 (Y): H 10.329 10.329 9.289 1.040 RESID 47 (K): N 118.986 118.986 118.665 0.321 RESID 47 (K): HA 4.771 4.771 4.874 -0.103 RESID 47 (K): C 172.462 172.462 173.672 -1.210 RESID 47 (K): CA 53.712 53.712 53.088 0.624 RESID 47 (K): CB 34.118 34.118 35.013 -0.895 RESID 47 (K): H 8.923 8.923 9.323 -0.400 RESID 48 (P): HA 4.802 4.802 4.970 -0.168 RESID 48 (P): C 176.747 176.747 175.840 0.907 RESID 48 (P): CA 62.665 62.665 62.726 -0.061 RESID 48 (P): CB 32.039 32.039 31.706 0.333 RESID 49 (E): N 125.285 125.285 124.330 0.955 RESID 49 (E): HA 3.988 3.988 4.385 -0.397 RESID 49 (E): C 170.927 170.927 174.292 -3.365 RESID 49 (E): CA 57.870 57.870 55.487 2.383 RESID 49 (E): CB 33.230 33.230 32.922 0.308 RESID 49 (E): H 7.771 7.771 8.320 -0.549 RESID 50 (N): N 122.328 122.328 123.620 -1.292 RESID 50 (N): HA 5.398 5.398 5.236 0.162 RESID 50 (N): C 173.648 173.648 174.041 -0.393 RESID 50 (N): CA 51.686 51.686 53.100 -1.414 RESID 50 (N): CB 39.646 39.646 38.951 0.695 RESID 50 (N): H 8.148 8.148 8.482 -0.334 RESID 51 (A): N 126.527 126.527 129.511 -2.984 RESID 51 (A): HA 4.453 4.453 4.481 -0.028 RESID 51 (A): C 172.872 172.872 174.416 -1.544 RESID 51 (A): CA 51.597 51.597 51.094 0.503 RESID 51 (A): CB 19.670 19.670 22.693 -3.023 RESID 51 (A): H 7.085 7.085 8.463 -1.378 RESID 52 (T): N 112.831 112.831 114.739 -1.908 RESID 52 (T): HA 5.167 5.167 5.020 0.147 RESID 52 (T): C 172.852 172.852 172.998 -0.146 RESID 52 (T): CA 62.232 62.232 61.434 0.798 RESID 52 (T): CB 71.068 71.068 71.085 -0.018 RESID 52 (T): H 8.036 8.036 8.645 -0.609 RESID 53 (F): N 127.883 127.883 127.245 0.638 RESID 53 (F): HA 5.323 5.323 5.382 -0.059 RESID 53 (F): C 172.928 172.928 172.832 0.096 RESID 53 (F): CA 55.275 55.275 55.783 -0.508 RESID 53 (F): CB 43.205 43.205 42.935 0.270 RESID 53 (F): H 9.714 9.714 9.531 0.183 RESID 54 (V): N 127.284 127.284 127.640 -0.356 RESID 54 (V): HA 4.320 4.320 4.255 0.065 RESID 54 (V): C 175.842 175.842 174.057 1.785 RESID 54 (V): CA 60.152 60.152 59.976 0.176 RESID 54 (V): CB 31.738 31.738 31.888 -0.150 RESID 54 (V): H 8.583 8.583 8.722 -0.139 RESID 55 (N): N 125.723 125.723 125.915 -0.192 RESID 55 (N): HA 4.160 4.160 4.333 -0.173 RESID 55 (N): C 176.333 176.333 174.377 1.956 RESID 55 (N): CA 53.589 53.589 52.407 1.182 RESID 55 (N): CB 38.645 38.645 39.725 -1.080 RESID 55 (N): H 8.970 8.970 8.312 0.658 RESID 56 (G): N 114.389 114.389 113.615 0.774 RESID 56 (G): C 173.882 173.882 172.963 0.919 RESID 56 (G): CA 44.676 44.676 44.831 -0.155 RESID 56 (G): H 8.360 8.360 8.306 0.054 RESID 57 (N): N 115.511 115.511 121.634 -6.123 RESID 57 (N): HA 4.511 4.511 4.712 -0.201 RESID 57 (N): C 174.741 174.741 174.168 0.573 RESID 57 (N): CA 54.213 54.213 53.730 0.483 RESID 57 (N): CB 38.629 38.629 39.116 -0.487 RESID 57 (N): H 8.149 8.149 8.204 -0.055 RESID 58 (Q): N 118.128 118.128 121.705 -3.577 RESID 58 (Q): HA 4.960 4.960 4.794 0.166 RESID 58 (Q): C 172.603 172.603 173.279 -0.676 RESID 58 (Q): CA 52.633 52.633 52.912 -0.279 RESID 58 (Q): CB 30.568 30.568 28.870 1.698 RESID 58 (Q): H 7.702 7.702 8.439 -0.737 RESID 59 (P): HA 4.940 4.940 4.735 0.205 RESID 59 (P): C 176.506 176.506 176.250 0.256 RESID 59 (P): CA 62.256 62.256 62.666 -0.410 RESID 59 (P): CB 32.660 32.660 32.363 0.297 RESID 60 (I): N 120.974 120.974 125.626 -4.652 RESID 60 (I): HA 4.274 4.274 4.199 0.075 RESID 60 (I): C 175.190 175.190 175.141 0.049 RESID 60 (I): CA 60.687 60.687 60.359 0.327 RESID 60 (I): CB 42.745 42.745 40.725 2.020 RESID 60 (I): H 8.126 8.126 8.879 -0.753 RESID 61 (V): N 128.224 128.224 129.121 -0.897 RESID 61 (V): HA 4.113 4.113 4.353 -0.240 RESID 61 (V): C 175.973 175.973 175.380 0.593 RESID 61 (V): CA 64.276 64.276 61.731 2.545 RESID 61 (V): CB 31.930 31.930 32.311 -0.381 RESID 61 (V): H 8.421 8.421 8.761 -0.340 RESID 62 (T): N 118.454 118.454 122.833 -4.379 RESID 62 (T): HA 5.021 5.021 4.733 0.288 RESID 62 (T): C 174.936 174.936 174.210 0.726 RESID 62 (T): CA 61.286 61.286 61.039 0.247 RESID 62 (T): CB 71.133 71.133 70.639 0.494 RESID 62 (T): H 7.989 7.989 9.181 -1.192 RESID 63 (R): N 118.225 118.225 119.903 -1.678 RESID 63 (R): HA 5.429 5.429 5.434 -0.005 RESID 63 (R): C 175.607 175.607 175.523 0.084 RESID 63 (R): CA 52.647 52.647 53.333 -0.686 RESID 63 (R): CB 33.603 33.603 32.258 1.345 RESID 63 (R): H 9.336 9.336 9.112 0.224 RESID 64 (I): N 119.746 119.746 122.369 -2.623 RESID 64 (I): HA 4.465 4.465 4.086 0.379 RESID 64 (I): C 179.206 179.206 177.462 1.744 RESID 64 (I): CA 60.189 60.189 61.329 -1.140 RESID 64 (I): CB 38.248 38.248 38.321 -0.073 RESID 64 (I): H 8.741 8.741 8.574 0.167 RESID 65 (G): N 116.059 116.059 118.016 -1.957 RESID 65 (G): C 174.185 174.185 174.008 0.177 RESID 65 (G): CA 47.671 47.671 46.061 1.610 RESID 65 (G): H 9.316 9.316 9.011 0.305 RESID 66 (S): N 114.840 114.840 115.627 -0.787 RESID 66 (S): HA 4.160 4.160 4.125 0.035 RESID 66 (S): C 170.281 170.281 171.485 -1.204 RESID 66 (S): CA 56.207 56.207 55.021 1.186 RESID 66 (S): CB 63.737 63.737 65.071 -1.334 RESID 66 (S): H 7.412 7.412 7.281 0.131 RESID 67 (P): HA 2.639 2.639 3.744 -1.105 RESID 67 (P): C 170.030 170.030 174.358 -4.328 RESID 67 (P): CA 59.670 59.670 61.281 -1.611 RESID 67 (P): CB 25.910 25.910 31.118 -5.208 RESID 68 (F): N 111.778 111.778 119.049 -7.271 RESID 68 (F): HA 4.493 4.493 4.369 0.124 RESID 68 (F): C 177.055 177.055 175.376 1.679 RESID 68 (F): CA 55.628 55.628 56.680 -1.052 RESID 68 (F): CB 43.358 43.358 41.379 1.979 RESID 68 (F): H 6.610 6.610 7.078 -0.468 RESID 69 (L): N 119.491 119.491 121.522 -2.031 RESID 69 (L): HA 4.313 4.313 4.534 -0.221 RESID 69 (L): C 176.326 176.326 177.368 -1.042 RESID 69 (L): CA 56.231 56.231 56.867 -0.636 RESID 69 (L): CB 40.870 40.870 42.235 -1.365 RESID 69 (L): H 8.388 8.388 8.535 -0.147 RESID 70 (N): N 112.229 112.229 116.476 -4.247 RESID 70 (N): HA 4.842 4.842 4.711 0.131 RESID 70 (N): C 175.620 175.620 174.500 1.120 RESID 70 (N): CA 51.668 51.668 52.046 -0.378 RESID 70 (N): CB 37.653 37.653 37.598 0.055 RESID 70 (N): H 7.675 7.675 8.102 -0.427 RESID 71 (A): N 123.955 123.955 124.055 -0.100 RESID 71 (A): HA 4.559 4.559 4.477 0.082 RESID 71 (A): C 174.274 174.274 175.798 -1.524 RESID 71 (A): CA 51.470 51.470 50.532 0.938 RESID 71 (A): CB 17.843 17.843 18.237 -0.394 RESID 71 (A): H 7.152 7.152 7.180 -0.028 RESID 72 (P): HA 4.413 4.413 4.356 0.057 RESID 72 (P): C 176.342 176.342 175.752 0.590 RESID 72 (P): CA 63.119 63.119 63.636 -0.517 RESID 72 (P): CB 32.156 32.156 31.653 0.503 RESID 73 (V): N 121.078 121.078 118.591 2.487 RESID 73 (V): HA 4.284 4.284 4.544 -0.260 RESID 73 (V): C 177.864 177.864 177.150 0.714 RESID 73 (V): CA 63.277 63.277 60.036 3.241 RESID 73 (V): CB 32.724 32.724 34.451 -1.727 RESID 73 (V): H 8.328 8.328 8.087 0.241 RESID 74 (G): N 114.118 114.118 108.696 5.422 RESID 74 (G): C 173.963 173.963 174.190 -0.227 RESID 74 (G): CA 44.785 44.785 44.769 0.016 RESID 74 (G): H 8.781 8.781 8.846 -0.065 RESID 75 (G): N 107.324 107.324 110.271 -2.947 RESID 75 (G): C 173.460 173.460 172.618 0.842 RESID 75 (G): CA 43.748 43.748 44.173 -0.425 RESID 75 (G): H 7.278 7.278 7.789 -0.511 RESID 76 (N): N 119.682 119.682 124.294 -4.612 RESID 76 (N): HA 5.422 5.422 4.962 0.460 RESID 76 (N): C 175.760 175.760 174.683 1.077 RESID 76 (N): CA 52.277 52.277 52.814 -0.537 RESID 76 (N): CB 39.213 39.213 39.762 -0.549 RESID 76 (N): H 8.797 8.797 8.623 0.174 RESID 77 (L): N 129.545 129.545 129.366 0.179 RESID 77 (L): HA 4.871 4.871 4.960 -0.089 RESID 77 (L): C 174.374 174.374 174.532 -0.158 RESID 77 (L): CA 52.214 52.214 51.389 0.825 RESID 77 (L): CB 43.071 43.071 43.660 -0.589 RESID 77 (L): H 10.083 10.083 9.020 1.063 RESID 78 (P): HA 4.329 4.329 4.474 -0.145 RESID 78 (P): C 177.553 177.553 175.732 1.821 RESID 78 (P): CA 62.581 62.581 62.530 0.051 RESID 78 (P): CB 32.721 32.721 32.477 0.244 RESID 79 (A): N 125.294 125.294 124.302 0.992 RESID 79 (A): HA 4.260 4.260 4.029 0.231 RESID 79 (A): C 179.984 179.984 178.118 1.866 RESID 79 (A): CA 53.178 53.178 52.062 1.115 RESID 79 (A): CB 18.246 18.246 19.359 -1.113 RESID 79 (A): H 8.585 8.585 8.188 0.397 RESID 80 (G): N 110.970 110.970 110.960 0.010 RESID 80 (G): C 173.499 173.499 173.662 -0.163 RESID 80 (G): CA 45.954 45.954 44.745 1.209 RESID 80 (G): H 8.004 8.004 8.649 -0.645 RESID 81 (A): N 122.249 122.249 123.402 -1.153 RESID 81 (A): HA 4.251 4.251 4.660 -0.409 RESID 81 (A): C 175.709 175.709 176.117 -0.408 RESID 81 (A): CA 52.765 52.765 50.969 1.796 RESID 81 (A): CB 20.853 20.853 20.143 0.710 RESID 81 (A): H 7.363 7.363 7.333 0.030 RESID 82 (T): N 114.980 114.980 120.318 -5.338 RESID 82 (T): HA 5.171 5.171 4.590 0.581 RESID 82 (T): C 174.618 174.618 173.531 1.087 RESID 82 (T): CA 62.118 62.118 62.329 -0.211 RESID 82 (T): CB 70.555 70.555 69.282 1.273 RESID 82 (T): H 8.181 8.181 8.521 -0.340 RESID 83 (I): N 127.480 127.480 129.879 -2.399 RESID 83 (I): HA 4.404 4.404 4.323 0.081 RESID 83 (I): C 173.926 173.926 174.037 -0.111 RESID 83 (I): CA 58.339 58.339 58.772 -0.433 RESID 83 (I): CB 42.228 42.228 39.764 2.464 RESID 83 (I): H 9.627 9.627 9.182 0.445 RESID 84 (V): N 128.246 128.246 130.098 -1.852 RESID 84 (V): HA 4.673 4.673 4.425 0.248 RESID 84 (V): C 175.501 175.501 174.757 0.744 RESID 84 (V): CA 62.135 62.135 60.284 1.851 RESID 84 (V): CB 31.656 31.656 32.237 -0.581 RESID 84 (V): H 8.059 8.059 8.649 -0.590 RESID 85 (Y): N 126.862 126.862 125.214 1.648 RESID 85 (Y): HA 5.425 5.425 5.028 0.397 RESID 85 (Y): C 174.273 174.273 174.482 -0.209 RESID 85 (Y): CA 55.811 55.811 55.335 0.476 RESID 85 (Y): CB 42.276 42.276 40.806 1.470 RESID 85 (Y): H 8.840 8.840 8.785 0.055 RESID 86 (D): N 115.086 115.086 119.833 -4.747 RESID 86 (D): HA 5.468 5.468 4.805 0.663 RESID 86 (D): C 177.943 177.943 175.671 2.272 RESID 86 (D): CA 54.203 54.203 55.614 -1.411 RESID 86 (D): CB 43.575 43.575 43.208 0.367 RESID 86 (D): H 8.843 8.843 8.603 0.240 RESID 87 (E): N 124.208 124.208 120.581 3.627 RESID 87 (E): HA 5.115 5.115 5.018 0.097 RESID 87 (E): C 173.613 173.613 174.369 -0.756 RESID 87 (E): CA 55.772 55.772 55.525 0.247 RESID 87 (E): CB 35.507 35.507 33.403 2.104 RESID 87 (E): H 8.121 8.121 8.086 0.035 RESID 88 (V): N 121.754 121.754 126.793 -5.039 RESID 88 (V): HA 5.714 5.714 4.446 1.268 RESID 88 (V): C 175.480 175.480 174.978 0.502 RESID 88 (V): CA 59.770 59.770 62.176 -2.406 RESID 88 (V): CB 35.644 35.644 33.303 2.341 RESID 88 (V): H 8.822 8.822 9.274 -0.452 RESID 89 (C): N 118.234 118.234 125.846 -7.612 RESID 89 (C): HA 6.299 6.299 6.085 0.214 RESID 89 (C): C 174.126 174.126 174.193 -0.067 RESID 89 (C): CA 56.085 56.085 56.716 -0.631 RESID 89 (C): CB 33.104 33.104 32.236 0.868 RESID 89 (C): H 9.404 9.404 9.423 -0.019 RESID 90 (I): N 122.085 122.085 123.495 -1.410 RESID 90 (I): HA 5.233 5.233 4.622 0.611 RESID 90 (I): C 176.210 176.210 174.159 2.051 RESID 90 (I): CA 61.559 61.559 60.686 0.873 RESID 90 (I): CB 41.489 41.489 39.986 1.503 RESID 90 (I): H 9.773 9.773 9.481 0.292 RESID 91 (Q): N 125.884 125.884 127.523 -1.639 RESID 91 (Q): HA 4.619 4.619 4.895 -0.276 RESID 91 (Q): C 176.019 176.019 174.478 1.541 RESID 91 (Q): CA 55.222 55.222 53.367 1.855 RESID 91 (Q): CB 31.193 31.193 32.882 -1.689 RESID 91 (Q): H 8.910 8.910 8.418 0.492 RESID 92 (A): N 131.300 131.300 129.018 2.282 RESID 92 (A): HA 4.524 4.524 4.125 0.399 RESID 92 (A): C 178.514 178.514 177.515 0.999 RESID 92 (A): CA 53.466 53.466 54.103 -0.637 RESID 92 (A): CB 18.269 18.269 18.194 0.075 RESID 92 (A): H 9.888 9.888 9.031 0.857 RESID 93 (G): N 107.622 107.622 113.202 -5.580 RESID 93 (G): C 174.796 174.796 173.601 1.195 RESID 93 (G): CA 46.470 46.470 44.914 1.556 RESID 93 (G): H 9.675 9.675 8.245 1.430 RESID 94 (H): N 118.233 118.233 119.000 -0.767 RESID 94 (H): HA 4.826 4.826 5.119 -0.293 RESID 94 (H): C 173.575 173.575 172.737 0.838 RESID 94 (H): CA 56.220 56.220 55.545 0.675 RESID 94 (H): CB 31.733 31.733 33.934 -2.201 RESID 94 (H): H 8.337 8.337 8.454 -0.117 RESID 95 (I): N 118.964 118.964 120.464 -1.500 RESID 95 (I): HA 5.211 5.211 4.453 0.758 RESID 95 (I): C 174.555 174.555 173.690 0.865 RESID 95 (I): CA 60.982 60.982 60.046 0.936 RESID 95 (I): CB 38.783 38.783 40.558 -1.775 RESID 95 (I): H 8.116 8.116 7.805 0.311 RESID 96 (W): N 127.092 127.092 128.654 -1.562 RESID 96 (W): HA 5.477 5.477 5.556 -0.079 RESID 96 (W): C 176.216 176.216 175.861 0.355 RESID 96 (W): CA 54.243 54.243 55.059 -0.816 RESID 96 (W): CB 31.768 31.768 32.362 -0.594 RESID 96 (W): H 9.869 9.869 9.215 0.654 RESID 97 (I): N 113.283 113.283 118.938 -5.655 RESID 97 (I): HA 5.472 5.472 5.085 0.387 RESID 97 (I): C 175.278 175.278 175.220 0.058 RESID 97 (I): CA 59.184 59.184 59.115 0.069 RESID 97 (I): CB 39.649 39.649 39.118 0.531 RESID 97 (I): H 8.893 8.893 8.701 0.192 RESID 98 (G): N 109.684 109.684 113.999 -4.315 RESID 98 (G): C 172.048 172.048 172.528 -0.480 RESID 98 (G): CA 45.120 45.120 43.754 1.367 RESID 98 (G): H 9.043 9.043 9.054 -0.011 RESID 99 (Y): N 117.809 117.809 121.742 -3.933 RESID 99 (Y): HA 4.908 4.908 4.976 -0.068 RESID 99 (Y): C 172.626 172.626 173.050 -0.424 RESID 99 (Y): CA 56.259 56.259 55.197 1.062 RESID 99 (Y): CB 40.147 40.147 40.624 -0.477 RESID 99 (Y): H 8.434 8.434 8.359 0.075 RESID 100 (N): N 117.139 117.139 118.910 -1.771 RESID 100 (N): HA 5.286 5.286 5.338 -0.052 RESID 100 (N): C 175.315 175.315 174.316 0.999 RESID 100 (N): CA 51.986 51.986 51.901 0.085 RESID 100 (N): CB 39.375 39.375 41.069 -1.694 RESID 100 (N): H 8.844 8.844 8.588 0.256 RESID 101 (A): N 126.218 126.218 125.063 1.155 RESID 101 (A): HA 4.637 4.637 4.677 -0.040 RESID 101 (A): C 179.095 179.095 178.893 0.202 RESID 101 (A): CA 51.212 51.212 50.797 0.415 RESID 101 (A): CB 20.642 20.642 20.137 0.505 RESID 101 (A): H 8.870 8.870 8.781 0.089 RESID 102 (Y): N 121.067 121.067 118.115 2.952 RESID 102 (Y): HA 4.339 4.339 4.327 0.012 RESID 102 (Y): C 175.986 175.986 176.354 -0.368 RESID 102 (Y): CA 60.144 60.144 60.214 -0.070 RESID 102 (Y): CB 37.653 37.653 37.663 -0.010 RESID 102 (Y): H 8.720 8.720 8.511 0.209 RESID 103 (N): N 115.289 115.289 118.935 -3.646 RESID 103 (N): HA 4.412 4.412 4.661 -0.249 RESID 103 (N): C 175.963 175.963 176.170 -0.207 RESID 103 (N): CA 52.246 52.246 52.718 -0.472 RESID 103 (N): CB 37.245 37.245 38.217 -0.972 RESID 103 (N): H 7.490 7.490 7.471 0.019 RESID 104 (G): N 107.204 107.204 106.663 0.541 RESID 104 (G): C 174.620 174.620 173.318 1.302 RESID 104 (G): CA 45.128 45.128 45.090 0.038 RESID 104 (G): H 8.020 8.020 8.046 -0.026 RESID 105 (N): N 118.581 118.581 118.225 0.356 RESID 105 (N): HA 4.576 4.576 4.604 -0.028 RESID 105 (N): C 173.805 173.805 174.183 -0.378 RESID 105 (N): CA 53.030 53.030 52.108 0.922 RESID 105 (N): CB 38.984 38.984 39.071 -0.087 RESID 105 (N): H 7.703 7.703 7.840 -0.137 RESID 106 (R): N 123.191 123.191 125.797 -2.606 RESID 106 (R): HA 4.564 4.564 4.563 0.001 RESID 106 (R): C 174.360 174.360 175.118 -0.758 RESID 106 (R): CA 54.662 54.662 56.008 -1.346 RESID 106 (R): CB 30.607 30.607 29.930 0.677 RESID 106 (R): H 8.635 8.635 8.593 0.042 RESID 107 (V): N 128.482 128.482 126.028 2.454 RESID 107 (V): HA 4.553 4.553 4.534 0.019 RESID 107 (V): C 172.290 172.290 173.615 -1.325 RESID 107 (V): CA 60.684 60.684 60.610 0.074 RESID 107 (V): CB 34.477 34.477 35.224 -0.747 RESID 107 (V): H 8.668 8.668 8.614 0.054 RESID 108 (Y): N 119.055 119.055 123.036 -3.981 RESID 108 (Y): HA 5.493 5.493 5.746 -0.253 RESID 108 (Y): C 175.215 175.215 175.158 0.057 RESID 108 (Y): CA 56.572 56.572 56.164 0.408 RESID 108 (Y): CB 42.435 42.435 42.115 0.320 RESID 108 (Y): H 8.944 8.944 9.220 -0.276 RESID 109 (C): N 124.377 124.377 122.163 2.214 RESID 109 (C): HA 5.445 5.445 5.115 0.330 RESID 109 (C): C 171.899 171.899 173.485 -1.586 RESID 109 (C): CA 54.165 54.165 55.334 -1.169 RESID 109 (C): CB 29.803 29.803 31.182 -1.379 RESID 109 (C): H 9.675 9.675 8.678 0.997 RESID 110 (P): HA 4.179 4.179 3.111 1.068 RESID 110 (P): C 175.490 175.490 177.161 -1.671 RESID 110 (P): CA 62.598 62.598 64.170 -1.572 RESID 110 (P): CB 29.456 29.456 31.126 -1.670 RESID 111 (V): N 109.293 109.293 111.736 -2.443 RESID 111 (V): HA 4.409 4.409 3.357 1.052 RESID 111 (V): C 173.598 173.598 174.444 -0.846 RESID 111 (V): CA 61.093 61.093 65.032 -3.939 RESID 111 (V): CB 33.521 33.521 29.648 3.873 RESID 111 (V): H 8.382 8.382 7.489 0.893 RESID 112 (R): N 110.825 110.825 115.578 -4.753 RESID 112 (R): HA 3.158 3.158 4.561 -1.403 RESID 112 (R): C 175.480 175.480 174.988 0.492 RESID 112 (R): CA 54.449 54.449 54.057 0.392 RESID 112 (R): CB 32.146 32.146 33.690 -1.544 RESID 112 (R): H 6.735 6.735 7.996 -1.261 RESID 113 (T): N 111.002 111.002 113.115 -2.113 RESID 113 (T): HA 4.238 4.238 4.576 -0.338 RESID 113 (T): C 174.123 174.123 173.977 0.146 RESID 113 (T): CA 62.468 62.468 61.764 0.704 RESID 113 (T): CB 70.502 70.502 69.094 1.407 RESID 113 (T): H 8.898 8.898 7.773 1.125 RESID 114 (C): N 119.522 119.522 122.731 -3.209 RESID 114 (C): HA 4.515 4.515 5.570 -1.055 RESID 114 (C): C 172.669 172.669 173.112 -0.443 RESID 114 (C): CA 59.617 59.617 57.857 1.760 RESID 114 (C): CB 29.545 29.545 32.570 -3.025 RESID 114 (C): H 7.936 7.936 7.993 -0.057 RESID 115 (Q): N 129.342 129.342 119.601 9.741 RESID 115 (Q): HA 4.628 4.628 4.594 0.034 RESID 115 (Q): C 175.456 175.456 174.603 0.853 RESID 115 (Q): CA 54.242 54.242 54.385 -0.143 RESID 115 (Q): CB 31.176 31.176 33.060 -1.884 RESID 115 (Q): H 7.963 7.963 8.783 -0.820 RESID 116 (G): N 112.311 112.311 107.877 4.434 RESID 116 (G): C 171.907 171.907 172.253 -0.346 RESID 116 (G): CA 44.217 44.217 44.960 -0.743 RESID 116 (G): H 8.591 8.591 8.251 0.340 RESID 117 (V): N 110.113 110.113 114.711 -4.598 RESID 117 (V): HA 4.138 4.138 4.474 -0.336 RESID 117 (V): C 171.857 171.857 173.292 -1.435 RESID 117 (V): CA 57.957 57.957 57.915 0.042 RESID 117 (V): CB 32.549 32.549 34.438 -1.889 RESID 117 (V): H 7.745 7.745 7.958 -0.213 RESID 118 (P): HA 4.496 4.496 3.956 0.540 RESID 118 (P): CA 61.490 61.490 62.492 -1.002 RESID 118 (P): CB 29.760 29.760 30.785 -1.025 RESID 119 (P): HA 4.376 4.376 4.281 0.095 RESID 119 (P): C 176.006 176.006 176.125 -0.119 RESID 119 (P): CA 64.156 64.156 62.907 1.248 RESID 119 (P): CB 34.035 34.035 31.940 2.095 RESID 120 (N): N 124.472 124.472 119.804 4.668 RESID 120 (N): HA 4.904 4.904 4.541 0.363 RESID 120 (N): C 172.963 172.963 173.805 -0.842 RESID 120 (N): CA 53.115 53.115 52.983 0.132 RESID 120 (N): CB 39.227 39.227 38.898 0.329 RESID 120 (N): H 8.414 8.414 8.106 0.308 RESID 121 (H): N 120.276 120.276 121.582 -1.306 RESID 121 (H): HA 4.427 4.427 4.901 -0.474 RESID 121 (H): C 174.788 174.788 174.368 0.420 RESID 121 (H): CA 55.700 55.700 53.759 1.941 RESID 121 (H): CB 30.708 30.708 30.304 0.404 RESID 121 (H): H 8.591 8.591 7.801 0.790 RESID 122 (I): N 120.474 120.474 126.180 -5.706 RESID 122 (I): HA 4.345 4.345 4.404 -0.059 RESID 122 (I): C 174.718 174.718 174.231 0.487 RESID 122 (I): CA 58.130 58.130 58.430 -0.300 RESID 122 (I): CB 39.770 39.770 38.307 1.463 RESID 122 (I): H 8.883 8.883 9.134 -0.251 RESID 123 (P): HA 4.496 4.496 4.899 -0.403 RESID 123 (P): C 177.104 177.104 176.333 0.771 RESID 123 (P): CA 62.607 62.607 61.798 0.809 RESID 123 (P): CB 32.529 32.529 32.311 0.218 RESID 124 (G): N 111.030 111.030 109.744 1.286 RESID 124 (G): C 173.906 173.906 173.611 0.295 RESID 124 (G): CA 43.117 43.117 43.435 -0.318 RESID 124 (G): H 8.553 8.553 8.984 -0.431 RESID 125 (V): N 121.916 121.916 121.070 0.846 RESID 125 (V): HA 3.920 3.920 3.697 0.223 RESID 125 (V): C 176.148 176.148 175.543 0.605 RESID 125 (V): CA 63.638 63.638 62.427 1.211 RESID 125 (V): CB 32.118 32.118 31.586 0.532 RESID 125 (V): H 8.493 8.493 8.232 0.261 RESID 126 (A): N 127.872 127.872 129.644 -1.772 RESID 126 (A): HA 4.490 4.490 4.488 0.002 RESID 126 (A): C 179.447 179.447 177.310 2.137 RESID 126 (A): CA 52.669 52.669 51.319 1.350 RESID 126 (A): CB 20.628 20.628 20.964 -0.336 RESID 126 (A): H 8.835 8.835 8.420 0.415 RESID 127 (W): N 121.928 121.928 123.899 -1.971 RESID 127 (W): HA 5.113 5.113 4.917 0.196 RESID 127 (W): C 174.684 174.684 175.436 -0.752 RESID 127 (W): CA 55.629 55.629 56.275 -0.646 RESID 127 (W): CB 28.154 28.154 30.233 -2.079 RESID 127 (W): H 8.555 8.555 9.033 -0.478 RESID 128 (G): N 103.981 103.981 105.570 -1.589 RESID 128 (G): C 171.694 171.694 172.569 -0.875 RESID 128 (G): CA 45.689 45.689 44.732 0.957 RESID 128 (G): H 7.280 7.280 7.650 -0.370 RESID 129 (V): N 119.078 119.078 121.281 -2.203 RESID 129 (V): HA 4.343 4.343 4.460 -0.117 RESID 129 (V): C 173.255 173.255 174.678 -1.423 RESID 129 (V): CA 60.661 60.661 60.538 0.123 RESID 129 (V): CB 35.551 35.551 33.785 1.766 RESID 129 (V): H 8.274 8.274 8.223 0.051 RESID 130 (F): N 122.633 122.633 126.677 -4.044 RESID 130 (F): HA 5.544 5.544 5.295 0.249 RESID 130 (F): C 175.771 175.771 175.799 -0.028 RESID 130 (F): CA 57.176 57.176 57.460 -0.284 RESID 130 (F): CB 40.670 40.670 41.454 -0.784 RESID 130 (F): H 8.464 8.464 8.810 -0.346 N HA C CA CB H RESID 3 (A): -0.497 0.127 1.845 0.525 0.344 0.146 RESID 4 (K): -0.438 0.023 -0.462 0.422 0.279 0.048 RESID 5 (N): -5.378 -0.040 1.272 -0.305 0.937 -0.462 RESID 6 (Y): -2.746 -0.036 0.344 0.458 -1.768 0.172 RESID 7 (M): -3.042 -0.242 -0.151 1.433 2.533 -0.398 RESID 8 (D): -3.010 -0.081 -0.322 0.206 -1.694 -0.141 RESID 9 (K): -1.759 -0.093 0.888 0.284 1.628 -0.157 RESID 10 (G): -2.465 ----- 0.734 0.650 ----- 0.122 RESID 11 (T): -3.940 0.046 0.554 -0.395 1.505 -0.083 RESID 12 (S): -4.454 -0.193 1.263 0.668 -0.706 0.428 RESID 13 (S): -2.872 0.049 -0.420 -0.377 0.115 -0.083 RESID 14 (S): -5.473 0.059 0.578 -0.910 2.470 -0.454 RESID 15 (T): 0.963 -0.033 0.215 -0.346 -0.487 -0.414 RESID 16 (V): 1.029 -0.225 0.674 1.199 -0.069 0.305 RESID 17 (V): 2.422 -0.184 0.035 -0.066 0.202 0.146 RESID 18 (K): -0.706 0.075 0.389 -1.085 0.091 -0.384 RESID 19 (D): 6.251 -0.098 0.496 0.285 -1.017 0.700 RESID 20 (G): -1.967 ----- -0.214 0.434 ----- -0.183 RESID 21 (K): -1.547 0.071 -0.187 -0.412 -0.343 0.083 RESID 22 (T): 0.151 -0.055 -0.214 -0.068 1.914 0.106 RESID 24 (S): ----- 0.021 0.515 -0.956 0.064 ----- RESID 25 (A): -0.038 -0.210 1.434 1.686 0.442 0.437 RESID 26 (S): -5.834 0.225 -0.240 -1.254 0.785 -0.180 RESID 27 (T): -5.576 -0.010 -0.943 -0.605 0.519 0.145 RESID 28 (P): ----- 0.131 -1.050 -0.917 0.136 ----- RESID 29 (A): 4.719 0.380 -1.231 -1.770 2.000 0.169 RESID 30 (T): -2.562 -0.017 -0.943 -0.653 0.455 -0.185 RESID 31 (R): 2.960 0.154 -0.044 0.043 0.706 0.489 RESID 32 (P): ----- 0.106 0.873 -0.057 0.944 ----- RESID 33 (V): -5.385 0.338 -0.843 -1.768 0.696 0.301 RESID 34 (T): 3.492 0.374 -0.976 -3.214 2.123 -0.204 RESID 35 (G): -0.246 ----- 0.064 -0.431 ----- -0.007 RESID 36 (S): -0.869 -0.055 0.529 -0.417 -0.321 -0.046 RESID 37 (W): -0.715 -0.471 1.051 0.816 -0.092 -0.255 RESID 38 (K): 2.124 0.046 -1.625 1.673 0.222 0.041 RESID 39 (K): -5.371 0.723 0.984 -1.488 1.113 -0.072 RESID 40 (N): -2.116 0.298 0.750 -1.698 0.142 -0.500 RESID 41 (Q): 0.140 0.023 0.409 -0.088 0.139 0.197 RESID 42 (Y): 0.731 0.001 0.075 0.245 0.234 -0.191 RESID 43 (G): -2.614 ----- -1.218 -0.342 ----- 0.063 RESID 44 (T): 2.790 -0.606 0.154 -1.276 -1.201 -0.291 RESID 45 (W): 1.106 0.448 -0.209 -0.320 0.730 -0.859 RESID 46 (Y): 3.302 0.117 -0.205 1.064 1.621 1.040 RESID 47 (K): 0.321 -0.103 -1.210 0.624 -0.895 -0.400 RESID 48 (P): ----- -0.168 0.907 -0.061 0.333 ----- RESID 49 (E): 0.955 -0.397 -3.365 2.383 0.308 -0.549 RESID 50 (N): -1.292 0.162 -0.393 -1.414 0.695 -0.334 RESID 51 (A): -2.984 -0.028 -1.544 0.503 -3.023 -1.378 RESID 52 (T): -1.908 0.147 -0.146 0.798 -0.018 -0.609 RESID 53 (F): 0.638 -0.059 0.096 -0.508 0.270 0.183 RESID 54 (V): -0.356 0.065 1.785 0.176 -0.150 -0.139 RESID 55 (N): -0.192 -0.173 1.956 1.182 -1.080 0.658 RESID 56 (G): 0.774 ----- 0.919 -0.155 ----- 0.054 RESID 57 (N): -6.123 -0.201 0.573 0.483 -0.487 -0.055 RESID 58 (Q): -3.577 0.166 -0.676 -0.279 1.698 -0.737 RESID 59 (P): ----- 0.205 0.256 -0.410 0.297 ----- RESID 60 (I): -4.652 0.075 0.049 0.327 2.020 -0.753 RESID 61 (V): -0.897 -0.240 0.593 2.545 -0.381 -0.340 RESID 62 (T): -4.379 0.288 0.726 0.247 0.494 -1.192 RESID 63 (R): -1.678 -0.005 0.084 -0.686 1.345 0.224 RESID 64 (I): -2.623 0.379 1.744 -1.140 -0.073 0.167 RESID 65 (G): -1.957 ----- 0.177 1.610 ----- 0.305 RESID 66 (S): -0.787 0.035 -1.204 1.186 -1.334 0.131 RESID 67 (P): ----- -1.105 -4.328 -1.611 -5.208 ----- RESID 68 (F): -7.271 0.124 1.679 -1.052 1.979 -0.468 RESID 69 (L): -2.031 -0.221 -1.042 -0.636 -1.365 -0.147 RESID 70 (N): -4.247 0.131 1.120 -0.378 0.055 -0.427 RESID 71 (A): -0.100 0.082 -1.524 0.938 -0.394 -0.028 RESID 72 (P): ----- 0.057 0.590 -0.517 0.503 ----- RESID 73 (V): 2.487 -0.260 0.714 3.241 -1.727 0.241 RESID 74 (G): 5.422 ----- -0.227 0.016 ----- -0.065 RESID 75 (G): -2.947 ----- 0.842 -0.425 ----- -0.511 RESID 76 (N): -4.612 0.460 1.077 -0.537 -0.549 0.174 RESID 77 (L): 0.179 -0.089 -0.158 0.825 -0.589 1.063 RESID 78 (P): ----- -0.145 1.821 0.051 0.244 ----- RESID 79 (A): 0.992 0.231 1.866 1.115 -1.113 0.397 RESID 80 (G): 0.010 ----- -0.163 1.209 ----- -0.645 RESID 81 (A): -1.153 -0.409 -0.408 1.796 0.710 0.030 RESID 82 (T): -5.338 0.581 1.087 -0.211 1.273 -0.340 RESID 83 (I): -2.399 0.081 -0.111 -0.433 2.464 0.445 RESID 84 (V): -1.852 0.248 0.744 1.851 -0.581 -0.590 RESID 85 (Y): 1.648 0.397 -0.209 0.476 1.470 0.055 RESID 86 (D): -4.747 0.663 2.272 -1.411 0.367 0.240 RESID 87 (E): 3.627 0.097 -0.756 0.247 2.104 0.035 RESID 88 (V): -5.039 1.268 0.502 -2.406 2.341 -0.452 RESID 89 (C): -7.612 0.214 -0.067 -0.631 0.868 -0.019 RESID 90 (I): -1.410 0.611 2.051 0.873 1.503 0.292 RESID 91 (Q): -1.639 -0.276 1.541 1.855 -1.689 0.492 RESID 92 (A): 2.282 0.399 0.999 -0.637 0.075 0.857 RESID 93 (G): -5.580 ----- 1.195 1.556 ----- 1.430 RESID 94 (H): -0.767 -0.293 0.838 0.675 -2.201 -0.117 RESID 95 (I): -1.500 0.758 0.865 0.936 -1.775 0.311 RESID 96 (W): -1.562 -0.079 0.355 -0.816 -0.594 0.654 RESID 97 (I): -5.655 0.387 0.058 0.069 0.531 0.192 RESID 98 (G): -4.315 ----- -0.480 1.367 ----- -0.011 RESID 99 (Y): -3.933 -0.068 -0.424 1.062 -0.477 0.075 RESID 100 (N): -1.771 -0.052 0.999 0.085 -1.694 0.256 RESID 101 (A): 1.155 -0.040 0.202 0.415 0.505 0.089 RESID 102 (Y): 2.952 0.012 -0.368 -0.070 -0.010 0.209 RESID 103 (N): -3.646 -0.249 -0.207 -0.472 -0.972 0.019 RESID 104 (G): 0.541 ----- 1.302 0.038 ----- -0.026 RESID 105 (N): 0.356 -0.028 -0.378 0.922 -0.087 -0.137 RESID 106 (R): -2.606 0.001 -0.758 -1.346 0.677 0.042 RESID 107 (V): 2.454 0.019 -1.325 0.074 -0.747 0.054 RESID 108 (Y): -3.981 -0.253 0.057 0.408 0.320 -0.276 RESID 109 (C): 2.214 0.330 -1.586 -1.169 -1.379 0.997 RESID 110 (P): ----- 1.068 -1.671 -1.572 -1.670 ----- RESID 111 (V): -2.443 1.052 -0.846 -3.939 3.873 0.893 RESID 112 (R): -4.753 -1.403 0.492 0.392 -1.544 -1.261 RESID 113 (T): -2.113 -0.338 0.146 0.704 1.407 1.125 RESID 114 (C): -3.209 -1.055 -0.443 1.760 -3.025 -0.057 RESID 115 (Q): 9.741 0.034 0.853 -0.143 -1.884 -0.820 RESID 116 (G): 4.434 ----- -0.346 -0.743 ----- 0.340 RESID 117 (V): -4.598 -0.336 -1.435 0.042 -1.889 -0.213 RESID 118 (P): ----- 0.540 ----- -1.002 -1.025 ----- RESID 119 (P): ----- 0.095 -0.119 1.248 2.095 ----- RESID 120 (N): 4.668 0.363 -0.842 0.132 0.329 0.308 RESID 121 (H): -1.306 -0.474 0.420 1.941 0.404 0.790 RESID 122 (I): -5.706 -0.059 0.487 -0.300 1.463 -0.251 RESID 123 (P): ----- -0.403 0.771 0.809 0.218 ----- RESID 124 (G): 1.286 ----- 0.295 -0.318 ----- -0.431 RESID 125 (V): 0.846 0.223 0.605 1.211 0.532 0.261 RESID 126 (A): -1.772 0.002 2.137 1.350 -0.336 0.415 RESID 127 (W): -1.971 0.196 -0.752 -0.646 -2.079 -0.478 RESID 128 (G): -1.589 ----- -0.875 0.957 ----- -0.370 RESID 129 (V): -2.203 -0.117 -1.423 0.123 1.766 0.051 RESID 130 (F): -4.044 0.249 -0.028 -0.284 -0.784 -0.346 DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 115 Average Difference: 1.272 +/- 3.080 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 143 Average Difference: -0.046 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 127 Average Difference: -0.108 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 128 Average Difference: -0.058 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 113 Average Difference: -0.095 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 115 Average Difference: 0.007 +/- 0.473 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.731 0.035 RESID 2 (N): C 174.930 174.930 175.299 -0.369 RESID 2 (N): CA 53.209 53.209 54.689 -1.480 RESID 2 (N): CB 39.213 39.213 39.440 -0.227 RESID 3 (A): N 124.643 124.643 120.945 3.698 RESID 3 (A): HA 4.264 4.264 4.432 -0.168 RESID 3 (A): C 177.790 177.790 176.732 1.058 RESID 3 (A): CA 52.837 52.837 51.816 1.021 RESID 3 (A): CB 19.240 19.240 18.600 0.640 RESID 3 (A): H 8.386 8.386 8.179 0.207 RESID 4 (K): N 120.203 120.203 117.565 2.638 RESID 4 (K): HA 4.223 4.223 4.212 0.011 RESID 4 (K): C 176.230 176.230 174.980 1.250 RESID 4 (K): CA 56.534 56.534 57.011 -0.477 RESID 4 (K): CB 32.811 32.811 32.001 0.810 RESID 4 (K): H 8.300 8.300 8.444 -0.144 RESID 5 (N): N 119.229 119.229 117.749 1.480 RESID 5 (N): HA 4.668 4.668 4.635 0.033 RESID 5 (N): C 175.033 175.033 173.658 1.375 RESID 5 (N): CA 53.125 53.125 53.243 -0.118 RESID 5 (N): CB 38.777 38.777 37.595 1.182 RESID 5 (N): H 8.320 8.320 7.994 0.326 RESID 6 (Y): N 120.593 120.593 121.816 -1.223 RESID 6 (Y): HA 4.510 4.510 4.677 -0.167 RESID 6 (Y): C 175.554 175.554 174.828 0.726 RESID 6 (Y): CA 58.213 58.213 57.449 0.764 RESID 6 (Y): CB 38.601 38.601 39.565 -0.964 RESID 6 (Y): H 8.087 8.087 7.798 0.289 RESID 7 (M): N 121.477 121.477 120.492 0.985 RESID 7 (M): HA 4.391 4.391 4.693 -0.302 RESID 7 (M): C 175.609 175.609 174.176 1.433 RESID 7 (M): CA 55.494 55.494 54.288 1.206 RESID 7 (M): CB 32.970 32.970 35.868 -2.898 RESID 7 (M): H 8.121 8.121 7.458 0.663 RESID 8 (D): N 121.704 121.704 122.440 -0.736 RESID 8 (D): HA 4.555 4.555 4.742 -0.187 RESID 8 (D): C 176.344 176.344 175.289 1.055 RESID 8 (D): CA 54.471 54.471 53.425 1.046 RESID 8 (D): CB 41.322 41.322 42.017 -0.695 RESID 8 (D): H 8.189 8.189 8.329 -0.140 RESID 9 (K): N 122.168 122.168 119.909 2.259 RESID 9 (K): HA 4.307 4.307 4.555 -0.248 RESID 9 (K): C 177.267 177.267 176.936 0.331 RESID 9 (K): CA 56.622 56.622 55.427 1.195 RESID 9 (K): CB 32.765 32.765 31.957 0.808 RESID 9 (K): H 8.335 8.335 8.193 0.142 RESID 10 (G): N 109.505 109.505 112.556 -3.051 RESID 10 (G): C 174.568 174.568 173.988 0.580 RESID 10 (G): CA 45.583 45.583 45.731 -0.148 RESID 10 (G): H 8.497 8.497 8.606 -0.109 RESID 11 (T): N 113.312 113.312 119.380 -6.068 RESID 11 (T): HA 4.396 4.396 4.489 -0.093 RESID 11 (T): C 174.719 174.719 173.448 1.271 RESID 11 (T): CA 61.779 61.779 60.976 0.803 RESID 11 (T): CB 69.963 69.963 69.206 0.757 RESID 11 (T): H 8.081 8.081 8.084 -0.003 RESID 12 (S): N 118.272 118.272 125.436 -7.164 RESID 12 (S): HA 4.499 4.499 4.810 -0.311 RESID 12 (S): C 174.766 174.766 174.488 0.278 RESID 12 (S): CA 58.432 58.432 57.169 1.263 RESID 12 (S): CB 63.986 63.986 64.580 -0.594 RESID 12 (S): H 8.413 8.413 8.797 -0.384 RESID 13 (S): N 118.106 118.106 121.284 -3.178 RESID 13 (S): HA 4.518 4.518 4.042 0.476 RESID 13 (S): C 174.674 174.674 175.971 -1.297 RESID 13 (S): CA 58.607 58.607 61.988 -3.381 RESID 13 (S): CB 63.869 63.869 62.827 1.042 RESID 13 (S): H 8.414 8.414 8.984 -0.570 RESID 14 (S): N 117.724 117.724 115.823 1.901 RESID 14 (S): HA 4.535 4.535 4.418 0.117 RESID 14 (S): C 174.743 174.743 177.366 -2.623 RESID 14 (S): CA 58.630 58.630 61.254 -2.624 RESID 14 (S): CB 63.798 63.798 62.791 1.007 RESID 14 (S): H 8.379 8.379 8.357 0.022 RESID 15 (T): N 116.549 116.549 118.626 -2.077 RESID 15 (T): HA 4.336 4.336 4.129 0.207 RESID 15 (T): C 174.310 174.310 175.884 -1.574 RESID 15 (T): CA 62.161 62.161 65.361 -3.200 RESID 15 (T): CB 69.603 69.603 68.940 0.663 RESID 15 (T): H 8.195 8.195 7.604 0.591 RESID 16 (V): N 123.406 123.406 116.188 7.218 RESID 16 (V): HA 4.102 4.102 4.155 -0.053 RESID 16 (V): C 175.934 175.934 175.733 0.201 RESID 16 (V): CA 62.512 62.512 62.660 -0.148 RESID 16 (V): CB 32.738 32.738 32.242 0.496 RESID 16 (V): H 8.121 8.121 8.031 0.090 RESID 17 (V): N 125.445 125.445 118.965 6.480 RESID 17 (V): HA 4.085 4.085 3.782 0.303 RESID 17 (V): C 176.102 176.102 175.185 0.917 RESID 17 (V): CA 62.279 62.279 63.306 -1.027 RESID 17 (V): CB 32.677 32.677 29.325 3.352 RESID 17 (V): H 8.293 8.293 7.514 0.779 RESID 18 (K): N 126.281 126.281 120.718 5.563 RESID 18 (K): HA 4.342 4.342 3.976 0.366 RESID 18 (K): C 176.138 176.138 174.693 1.445 RESID 18 (K): CA 56.205 56.205 57.135 -0.930 RESID 18 (K): CB 33.146 33.146 32.160 0.986 RESID 18 (K): H 8.478 8.478 8.465 0.013 RESID 19 (D): N 121.904 121.904 122.396 -0.492 RESID 19 (D): HA 4.564 4.564 4.786 -0.222 RESID 19 (D): C 176.698 176.698 176.090 0.608 RESID 19 (D): CA 54.385 54.385 53.257 1.128 RESID 19 (D): CB 41.223 41.223 42.962 -1.738 RESID 19 (D): H 8.379 8.379 8.358 0.021 RESID 20 (G): N 109.177 109.177 109.390 -0.213 RESID 20 (G): C 174.374 174.374 174.870 -0.496 RESID 20 (G): CA 45.638 45.638 45.312 0.326 RESID 20 (G): H 8.390 8.390 8.547 -0.157 RESID 21 (K): N 120.814 120.814 120.313 0.501 RESID 21 (K): HA 4.389 4.389 4.296 0.093 RESID 21 (K): C 177.041 177.041 176.559 0.482 RESID 21 (K): CA 56.576 56.576 57.646 -1.070 RESID 21 (K): CB 33.090 33.090 33.279 -0.189 RESID 21 (K): H 8.229 8.229 8.760 -0.531 RESID 22 (T): N 115.105 115.105 115.662 -0.557 RESID 22 (T): HA 4.393 4.393 4.493 -0.100 RESID 22 (T): C 174.607 174.607 173.116 1.491 RESID 22 (T): CA 61.880 61.880 61.640 0.240 RESID 22 (T): CB 69.736 69.736 69.571 0.165 RESID 22 (T): H 8.237 8.237 7.903 0.334 RESID 24 (S): HA 4.486 4.486 4.417 0.069 RESID 24 (S): C 174.299 174.299 175.073 -0.774 RESID 24 (S): CA 58.547 58.547 59.293 -0.746 RESID 24 (S): CB 63.787 63.787 63.136 0.651 RESID 25 (A): N 125.891 125.891 127.342 -1.451 RESID 25 (A): HA 4.376 4.376 3.939 0.437 RESID 25 (A): C 177.660 177.660 177.954 -0.294 RESID 25 (A): CA 52.629 52.629 52.781 -0.152 RESID 25 (A): CB 19.291 19.291 17.992 1.298 RESID 25 (A): H 8.328 8.328 8.911 -0.583 RESID 26 (S): N 115.155 115.155 110.796 4.359 RESID 26 (S): HA 4.486 4.486 3.972 0.514 RESID 26 (S): C 174.291 174.291 174.198 0.093 RESID 26 (S): CA 58.237 58.237 61.620 -3.383 RESID 26 (S): CB 63.917 63.917 62.319 1.598 RESID 26 (S): H 8.267 8.267 8.233 0.034 RESID 27 (T): N 118.324 118.324 115.374 2.950 RESID 27 (T): HA 4.627 4.627 4.772 -0.145 RESID 27 (T): C 172.782 172.782 172.294 0.488 RESID 27 (T): CA 59.748 59.748 60.286 -0.538 RESID 27 (T): CB 69.702 69.702 69.037 0.666 RESID 27 (T): H 8.164 8.164 7.819 0.345 RESID 28 (P): HA 4.403 4.403 4.766 -0.363 RESID 28 (P): C 176.630 176.630 176.702 -0.072 RESID 28 (P): CA 63.250 63.250 62.378 0.872 RESID 28 (P): CB 32.165 32.165 31.754 0.411 RESID 29 (A): N 124.263 124.263 123.641 0.622 RESID 29 (A): HA 4.349 4.349 4.011 0.338 RESID 29 (A): C 177.974 177.974 177.602 0.372 RESID 29 (A): CA 52.655 52.655 54.348 -1.693 RESID 29 (A): CB 19.277 19.277 17.279 1.998 RESID 29 (A): H 8.432 8.432 8.227 0.205 RESID 30 (T): N 113.368 113.368 114.382 -1.014 RESID 30 (T): HA 4.281 4.281 4.562 -0.281 RESID 30 (T): C 174.257 174.257 174.373 -0.116 RESID 30 (T): CA 61.656 61.656 61.888 -0.232 RESID 30 (T): CB 69.801 69.801 69.600 0.202 RESID 30 (T): H 8.106 8.106 8.403 -0.297 RESID 31 (R): N 124.700 124.700 123.127 1.573 RESID 31 (R): HA 4.650 4.650 4.340 0.310 RESID 31 (R): C 174.094 174.094 175.007 -0.913 RESID 31 (R): CA 54.051 54.051 59.227 -5.176 RESID 31 (R): CB 30.374 30.374 29.757 0.617 RESID 31 (R): H 8.318 8.318 8.257 0.061 RESID 32 (P): HA 4.499 4.499 4.613 -0.114 RESID 32 (P): C 177.065 177.065 176.475 0.590 RESID 32 (P): CA 63.060 63.060 62.373 0.687 RESID 32 (P): CB 32.157 32.157 31.053 1.104 RESID 33 (V): N 120.890 120.890 124.514 -3.624 RESID 33 (V): HA 4.208 4.208 3.934 0.274 RESID 33 (V): C 176.668 176.668 176.801 -0.133 RESID 33 (V): CA 62.608 62.608 64.845 -2.237 RESID 33 (V): CB 32.747 32.747 32.200 0.547 RESID 33 (V): H 8.447 8.447 8.347 0.100 RESID 34 (T): N 116.709 116.709 112.046 4.663 RESID 34 (T): HA 4.377 4.377 4.409 -0.032 RESID 34 (T): C 174.791 174.791 174.450 0.341 RESID 34 (T): CA 61.700 61.700 61.350 0.350 RESID 34 (T): CB 69.697 69.697 69.773 -0.076 RESID 34 (T): H 8.221 8.221 8.081 0.140 RESID 35 (G): N 111.182 111.182 109.803 1.379 RESID 35 (G): C 173.940 173.940 175.133 -1.193 RESID 35 (G): CA 45.656 45.656 44.762 0.894 RESID 35 (G): H 8.376 8.376 7.721 0.655 RESID 36 (S): N 116.779 116.779 117.447 -0.668 RESID 36 (S): HA 4.456 4.456 4.130 0.326 RESID 36 (S): C 173.880 173.880 174.109 -0.229 RESID 36 (S): CA 58.255 58.255 60.054 -1.800 RESID 36 (S): CB 64.195 64.195 62.688 1.508 RESID 36 (S): H 8.456 8.456 8.638 -0.182 RESID 37 (W): N 121.744 121.744 122.628 -0.884 RESID 37 (W): HA 4.528 4.528 4.870 -0.342 RESID 37 (W): C 176.500 176.500 176.190 0.310 RESID 37 (W): CA 58.090 58.090 58.034 0.056 RESID 37 (W): CB 31.007 31.007 30.119 0.888 RESID 37 (W): H 8.171 8.171 7.774 0.397 RESID 38 (K): N 123.158 123.158 120.816 2.342 RESID 38 (K): HA 4.626 4.626 4.746 -0.120 RESID 38 (K): C 172.839 172.839 174.838 -1.999 RESID 38 (K): CA 55.156 55.156 54.425 0.731 RESID 38 (K): CB 36.656 36.656 36.516 0.140 RESID 38 (K): H 8.736 8.736 8.901 -0.165 RESID 39 (K): N 121.526 121.526 122.754 -1.228 RESID 39 (K): HA 4.740 4.740 3.974 0.766 RESID 39 (K): C 177.510 177.510 176.052 1.458 RESID 39 (K): CA 54.316 54.316 55.674 -1.358 RESID 39 (K): CB 33.357 33.357 32.458 0.899 RESID 39 (K): H 8.123 8.123 8.144 -0.021 RESID 40 (N): N 123.988 123.988 124.441 -0.453 RESID 40 (N): HA 5.056 5.056 4.845 0.211 RESID 40 (N): C 177.524 177.524 176.541 0.983 RESID 40 (N): CA 50.840 50.840 52.182 -1.342 RESID 40 (N): CB 39.156 39.156 40.733 -1.577 RESID 40 (N): H 8.583 8.583 9.044 -0.461 RESID 41 (Q): N 116.529 116.529 121.602 -5.073 RESID 41 (Q): HA 4.060 4.060 3.897 0.163 RESID 41 (Q): C 175.829 175.829 175.636 0.193 RESID 41 (Q): CA 57.761 57.761 58.564 -0.803 RESID 41 (Q): CB 27.947 27.947 28.122 -0.175 RESID 41 (Q): H 8.856 8.856 8.760 0.096 RESID 42 (Y): N 119.255 119.255 115.970 3.285 RESID 42 (Y): HA 4.651 4.651 4.577 0.074 RESID 42 (Y): C 175.782 175.782 175.607 0.175 RESID 42 (Y): CA 57.120 57.120 57.419 -0.299 RESID 42 (Y): CB 38.118 38.118 37.574 0.544 RESID 42 (Y): H 7.604 7.604 7.454 0.150 RESID 43 (G): N 106.354 106.354 107.383 -1.029 RESID 43 (G): C 173.297 173.297 174.096 -0.799 RESID 43 (G): CA 45.163 45.163 45.625 -0.462 RESID 43 (G): H 7.993 7.993 7.999 -0.006 RESID 44 (T): N 120.062 120.062 117.803 2.259 RESID 44 (T): HA 4.176 4.176 4.574 -0.398 RESID 44 (T): C 173.969 173.969 174.448 -0.479 RESID 44 (T): CA 62.132 62.132 62.668 -0.536 RESID 44 (T): CB 68.989 68.989 69.482 -0.493 RESID 44 (T): H 7.781 7.781 7.502 0.279 RESID 45 (W): N 129.666 129.666 127.343 2.323 RESID 45 (W): HA 5.676 5.676 5.395 0.281 RESID 45 (W): C 175.999 175.999 176.558 -0.559 RESID 45 (W): CA 56.606 56.606 57.062 -0.457 RESID 45 (W): CB 30.641 30.641 30.615 0.026 RESID 45 (W): H 8.041 8.041 9.104 -1.063 RESID 46 (Y): N 122.938 122.938 119.555 3.383 RESID 46 (Y): HA 6.338 6.338 6.116 0.222 RESID 46 (Y): C 173.663 173.663 173.659 0.004 RESID 46 (Y): CA 56.307 56.307 55.050 1.257 RESID 46 (Y): CB 44.125 44.125 42.073 2.052 RESID 46 (Y): H 10.329 10.329 9.741 0.588 RESID 47 (K): N 118.986 118.986 118.335 0.651 RESID 47 (K): HA 4.771 4.771 4.935 -0.164 RESID 47 (K): C 172.462 172.462 173.854 -1.392 RESID 47 (K): CA 53.712 53.712 52.427 1.285 RESID 47 (K): CB 34.118 34.118 34.432 -0.314 RESID 47 (K): H 8.923 8.923 9.282 -0.359 RESID 48 (P): HA 4.802 4.802 5.044 -0.242 RESID 48 (P): C 176.747 176.747 175.946 0.801 RESID 48 (P): CA 62.665 62.665 62.729 -0.064 RESID 48 (P): CB 32.039 32.039 31.792 0.247 RESID 49 (E): N 125.285 125.285 125.598 -0.313 RESID 49 (E): HA 3.988 3.988 4.462 -0.474 RESID 49 (E): C 170.927 170.927 174.290 -3.363 RESID 49 (E): CA 57.870 57.870 55.887 1.983 RESID 49 (E): CB 33.230 33.230 32.074 1.156 RESID 49 (E): H 7.771 7.771 8.323 -0.552 RESID 50 (N): N 122.328 122.328 123.276 -0.948 RESID 50 (N): HA 5.398 5.398 5.627 -0.229 RESID 50 (N): C 173.648 173.648 174.009 -0.361 RESID 50 (N): CA 51.686 51.686 52.128 -0.442 RESID 50 (N): CB 39.646 39.646 39.830 -0.184 RESID 50 (N): H 8.148 8.148 8.550 -0.402 RESID 51 (A): N 126.527 126.527 128.950 -2.423 RESID 51 (A): HA 4.453 4.453 4.474 -0.021 RESID 51 (A): C 172.872 172.872 174.425 -1.553 RESID 51 (A): CA 51.597 51.597 51.051 0.546 RESID 51 (A): CB 19.670 19.670 22.543 -2.873 RESID 51 (A): H 7.085 7.085 8.281 -1.196 RESID 52 (T): N 112.831 112.831 114.072 -1.241 RESID 52 (T): HA 5.167 5.167 5.234 -0.067 RESID 52 (T): C 172.852 172.852 173.069 -0.217 RESID 52 (T): CA 62.232 62.232 61.157 1.075 RESID 52 (T): CB 71.068 71.068 71.433 -0.365 RESID 52 (T): H 8.036 8.036 8.469 -0.433 RESID 53 (F): N 127.883 127.883 125.591 2.292 RESID 53 (F): HA 5.323 5.323 5.159 0.164 RESID 53 (F): C 172.928 172.928 172.753 0.175 RESID 53 (F): CA 55.275 55.275 56.367 -1.092 RESID 53 (F): CB 43.205 43.205 43.247 -0.042 RESID 53 (F): H 9.714 9.714 9.508 0.206 RESID 54 (V): N 127.284 127.284 126.836 0.448 RESID 54 (V): HA 4.320 4.320 4.758 -0.438 RESID 54 (V): C 175.842 175.842 174.238 1.604 RESID 54 (V): CA 60.152 60.152 59.814 0.338 RESID 54 (V): CB 31.738 31.738 34.343 -2.604 RESID 54 (V): H 8.583 8.583 8.706 -0.123 RESID 55 (N): N 125.723 125.723 124.978 0.745 RESID 55 (N): HA 4.160 4.160 4.299 -0.139 RESID 55 (N): C 176.333 176.333 175.691 0.642 RESID 55 (N): CA 53.589 53.589 53.559 0.029 RESID 55 (N): CB 38.645 38.645 39.941 -1.296 RESID 55 (N): H 8.970 8.970 8.145 0.825 RESID 56 (G): N 114.389 114.389 112.838 1.551 RESID 56 (G): C 173.882 173.882 174.478 -0.596 RESID 56 (G): CA 44.676 44.676 46.755 -2.079 RESID 56 (G): H 8.360 8.360 8.390 -0.030 RESID 57 (N): N 115.511 115.511 117.881 -2.370 RESID 57 (N): HA 4.511 4.511 4.773 -0.262 RESID 57 (N): C 174.741 174.741 175.083 -0.342 RESID 57 (N): CA 54.213 54.213 53.978 0.235 RESID 57 (N): CB 38.629 38.629 39.886 -1.257 RESID 57 (N): H 8.149 8.149 8.536 -0.387 RESID 58 (Q): N 118.128 118.128 118.527 -0.399 RESID 58 (Q): HA 4.960 4.960 4.851 0.109 RESID 58 (Q): C 172.603 172.603 173.636 -1.033 RESID 58 (Q): CA 52.633 52.633 52.581 0.052 RESID 58 (Q): CB 30.568 30.568 28.911 1.657 RESID 58 (Q): H 7.702 7.702 8.066 -0.364 RESID 59 (P): HA 4.940 4.940 4.539 0.401 RESID 59 (P): C 176.506 176.506 176.342 0.164 RESID 59 (P): CA 62.256 62.256 63.166 -0.909 RESID 59 (P): CB 32.660 32.660 32.224 0.436 RESID 60 (I): N 120.974 120.974 124.962 -3.988 RESID 60 (I): HA 4.274 4.274 4.231 0.043 RESID 60 (I): C 175.190 175.190 175.271 -0.081 RESID 60 (I): CA 60.687 60.687 60.078 0.609 RESID 60 (I): CB 42.745 42.745 40.368 2.377 RESID 60 (I): H 8.126 8.126 8.855 -0.729 RESID 61 (V): N 128.224 128.224 123.702 4.522 RESID 61 (V): HA 4.113 4.113 4.454 -0.341 RESID 61 (V): C 175.973 175.973 175.813 0.160 RESID 61 (V): CA 64.276 64.276 61.660 2.616 RESID 61 (V): CB 31.930 31.930 31.777 0.153 RESID 61 (V): H 8.421 8.421 8.551 -0.130 RESID 62 (T): N 118.454 118.454 114.704 3.750 RESID 62 (T): HA 5.021 5.021 4.879 0.142 RESID 62 (T): C 174.936 174.936 173.946 0.990 RESID 62 (T): CA 61.286 61.286 60.404 0.882 RESID 62 (T): CB 71.133 71.133 72.115 -0.982 RESID 62 (T): H 7.989 7.989 8.927 -0.938 RESID 63 (R): N 118.225 118.225 119.846 -1.621 RESID 63 (R): HA 5.429 5.429 5.401 0.028 RESID 63 (R): C 175.607 175.607 175.406 0.201 RESID 63 (R): CA 52.647 52.647 53.117 -0.470 RESID 63 (R): CB 33.603 33.603 32.960 0.643 RESID 63 (R): H 9.336 9.336 9.190 0.146 RESID 64 (I): N 119.746 119.746 121.917 -2.171 RESID 64 (I): HA 4.465 4.465 4.034 0.431 RESID 64 (I): C 179.206 179.206 177.295 1.911 RESID 64 (I): CA 60.189 60.189 61.608 -1.419 RESID 64 (I): CB 38.248 38.248 37.738 0.510 RESID 64 (I): H 8.741 8.741 8.437 0.304 RESID 65 (G): N 116.059 116.059 118.451 -2.392 RESID 65 (G): C 174.185 174.185 174.042 0.143 RESID 65 (G): CA 47.671 47.671 46.268 1.403 RESID 65 (G): H 9.316 9.316 8.873 0.443 RESID 66 (S): N 114.840 114.840 116.046 -1.206 RESID 66 (S): HA 4.160 4.160 4.022 0.138 RESID 66 (S): C 170.281 170.281 171.398 -1.117 RESID 66 (S): CA 56.207 56.207 54.798 1.409 RESID 66 (S): CB 63.737 63.737 65.241 -1.504 RESID 66 (S): H 7.412 7.412 7.500 -0.088 RESID 67 (P): HA 2.639 2.639 3.571 -0.932 RESID 67 (P): C 170.030 170.030 174.205 -4.175 RESID 67 (P): CA 59.670 59.670 61.389 -1.719 RESID 67 (P): CB 25.910 25.910 31.069 -5.159 RESID 68 (F): N 111.778 111.778 118.380 -6.602 RESID 68 (F): HA 4.493 4.493 4.464 0.029 RESID 68 (F): C 177.055 177.055 175.071 1.984 RESID 68 (F): CA 55.628 55.628 57.013 -1.385 RESID 68 (F): CB 43.358 43.358 41.791 1.567 RESID 68 (F): H 6.610 6.610 7.020 -0.410 RESID 69 (L): N 119.491 119.491 122.536 -3.045 RESID 69 (L): HA 4.313 4.313 4.594 -0.281 RESID 69 (L): C 176.326 176.326 176.830 -0.504 RESID 69 (L): CA 56.231 56.231 56.922 -0.691 RESID 69 (L): CB 40.870 40.870 41.666 -0.796 RESID 69 (L): H 8.388 8.388 8.645 -0.257 RESID 70 (N): N 112.229 112.229 115.467 -3.238 RESID 70 (N): HA 4.842 4.842 4.712 0.130 RESID 70 (N): C 175.620 175.620 174.738 0.882 RESID 70 (N): CA 51.668 51.668 52.045 -0.377 RESID 70 (N): CB 37.653 37.653 37.266 0.387 RESID 70 (N): H 7.675 7.675 8.131 -0.456 RESID 71 (A): N 123.955 123.955 124.652 -0.697 RESID 71 (A): HA 4.559 4.559 4.441 0.118 RESID 71 (A): C 174.274 174.274 175.825 -1.551 RESID 71 (A): CA 51.470 51.470 50.600 0.870 RESID 71 (A): CB 17.843 17.843 18.413 -0.570 RESID 71 (A): H 7.152 7.152 7.247 -0.095 RESID 72 (P): HA 4.413 4.413 4.294 0.119 RESID 72 (P): C 176.342 176.342 175.633 0.709 RESID 72 (P): CA 63.119 63.119 63.714 -0.595 RESID 72 (P): CB 32.156 32.156 31.700 0.456 RESID 73 (V): N 121.078 121.078 123.138 -2.060 RESID 73 (V): HA 4.284 4.284 4.611 -0.327 RESID 73 (V): C 177.864 177.864 177.390 0.474 RESID 73 (V): CA 63.277 63.277 60.515 2.762 RESID 73 (V): CB 32.724 32.724 34.463 -1.739 RESID 73 (V): H 8.328 8.328 8.065 0.263 RESID 74 (G): N 114.118 114.118 110.982 3.136 RESID 74 (G): C 173.963 173.963 173.741 0.222 RESID 74 (G): CA 44.785 44.785 44.880 -0.095 RESID 74 (G): H 8.781 8.781 8.728 0.053 RESID 75 (G): N 107.324 107.324 110.030 -2.706 RESID 75 (G): C 173.460 173.460 172.149 1.311 RESID 75 (G): CA 43.748 43.748 44.254 -0.506 RESID 75 (G): H 7.278 7.278 7.794 -0.516 RESID 76 (N): N 119.682 119.682 122.067 -2.385 RESID 76 (N): HA 5.422 5.422 5.117 0.305 RESID 76 (N): C 175.760 175.760 173.892 1.868 RESID 76 (N): CA 52.277 52.277 52.475 -0.198 RESID 76 (N): CB 39.213 39.213 41.675 -2.462 RESID 76 (N): H 8.797 8.797 8.626 0.171 RESID 77 (L): N 129.545 129.545 125.786 3.759 RESID 77 (L): HA 4.871 4.871 4.927 -0.056 RESID 77 (L): C 174.374 174.374 174.423 -0.049 RESID 77 (L): CA 52.214 52.214 51.036 1.178 RESID 77 (L): CB 43.071 43.071 44.450 -1.379 RESID 77 (L): H 10.083 10.083 9.038 1.045 RESID 78 (P): HA 4.329 4.329 4.468 -0.139 RESID 78 (P): C 177.553 177.553 175.972 1.581 RESID 78 (P): CA 62.581 62.581 62.318 0.263 RESID 78 (P): CB 32.721 32.721 32.655 0.066 RESID 79 (A): N 125.294 125.294 122.576 2.718 RESID 79 (A): HA 4.260 4.260 4.312 -0.052 RESID 79 (A): C 179.984 179.984 178.401 1.583 RESID 79 (A): CA 53.178 53.178 52.925 0.253 RESID 79 (A): CB 18.246 18.246 18.932 -0.686 RESID 79 (A): H 8.585 8.585 8.075 0.510 RESID 80 (G): N 110.970 110.970 110.820 0.150 RESID 80 (G): C 173.499 173.499 174.141 -0.642 RESID 80 (G): CA 45.954 45.954 45.355 0.599 RESID 80 (G): H 8.004 8.004 8.115 -0.111 RESID 81 (A): N 122.249 122.249 122.192 0.057 RESID 81 (A): HA 4.251 4.251 4.571 -0.320 RESID 81 (A): C 175.709 175.709 175.988 -0.279 RESID 81 (A): CA 52.765 52.765 51.681 1.084 RESID 81 (A): CB 20.853 20.853 20.152 0.701 RESID 81 (A): H 7.363 7.363 7.297 0.066 RESID 82 (T): N 114.980 114.980 119.115 -4.135 RESID 82 (T): HA 5.171 5.171 4.979 0.192 RESID 82 (T): C 174.618 174.618 173.633 0.985 RESID 82 (T): CA 62.118 62.118 62.005 0.112 RESID 82 (T): CB 70.555 70.555 69.180 1.375 RESID 82 (T): H 8.181 8.181 8.410 -0.229 RESID 83 (I): N 127.480 127.480 128.898 -1.418 RESID 83 (I): HA 4.404 4.404 4.384 0.020 RESID 83 (I): C 173.926 173.926 174.071 -0.145 RESID 83 (I): CA 58.339 58.339 58.828 -0.489 RESID 83 (I): CB 42.228 42.228 41.207 1.021 RESID 83 (I): H 9.627 9.627 9.230 0.397 RESID 84 (V): N 128.246 128.246 127.550 0.696 RESID 84 (V): HA 4.673 4.673 4.556 0.117 RESID 84 (V): C 175.501 175.501 174.919 0.582 RESID 84 (V): CA 62.135 62.135 59.785 2.350 RESID 84 (V): CB 31.656 31.656 32.900 -1.244 RESID 84 (V): H 8.059 8.059 8.381 -0.322 RESID 85 (Y): N 126.862 126.862 124.839 2.023 RESID 85 (Y): HA 5.425 5.425 4.939 0.486 RESID 85 (Y): C 174.273 174.273 174.159 0.114 RESID 85 (Y): CA 55.811 55.811 55.725 0.086 RESID 85 (Y): CB 42.276 42.276 40.741 1.535 RESID 85 (Y): H 8.840 8.840 8.693 0.147 RESID 86 (D): N 115.086 115.086 117.326 -2.240 RESID 86 (D): HA 5.468 5.468 4.897 0.571 RESID 86 (D): C 177.943 177.943 176.096 1.847 RESID 86 (D): CA 54.203 54.203 53.616 0.587 RESID 86 (D): CB 43.575 43.575 43.054 0.521 RESID 86 (D): H 8.843 8.843 8.572 0.271 RESID 87 (E): N 124.208 124.208 120.230 3.978 RESID 87 (E): HA 5.115 5.115 5.220 -0.105 RESID 87 (E): C 173.613 173.613 174.363 -0.750 RESID 87 (E): CA 55.772 55.772 55.647 0.125 RESID 87 (E): CB 35.507 35.507 33.606 1.901 RESID 87 (E): H 8.121 8.121 7.757 0.364 RESID 88 (V): N 121.754 121.754 127.550 -5.796 RESID 88 (V): HA 5.714 5.714 4.780 0.934 RESID 88 (V): C 175.480 175.480 174.793 0.687 RESID 88 (V): CA 59.770 59.770 61.604 -1.834 RESID 88 (V): CB 35.644 35.644 34.344 1.300 RESID 88 (V): H 8.822 8.822 9.082 -0.260 RESID 89 (C): N 118.234 118.234 125.964 -7.730 RESID 89 (C): HA 6.299 6.299 6.058 0.241 RESID 89 (C): C 174.126 174.126 174.159 -0.033 RESID 89 (C): CA 56.085 56.085 56.614 -0.528 RESID 89 (C): CB 33.104 33.104 32.398 0.706 RESID 89 (C): H 9.404 9.404 9.613 -0.209 RESID 90 (I): N 122.085 122.085 123.056 -0.971 RESID 90 (I): HA 5.233 5.233 4.818 0.415 RESID 90 (I): C 176.210 176.210 174.224 1.986 RESID 90 (I): CA 61.559 61.559 60.592 0.967 RESID 90 (I): CB 41.489 41.489 40.269 1.220 RESID 90 (I): H 9.773 9.773 9.585 0.188 RESID 91 (Q): N 125.884 125.884 127.598 -1.714 RESID 91 (Q): HA 4.619 4.619 4.763 -0.144 RESID 91 (Q): C 176.019 176.019 174.659 1.360 RESID 91 (Q): CA 55.222 55.222 53.382 1.840 RESID 91 (Q): CB 31.193 31.193 32.703 -1.510 RESID 91 (Q): H 8.910 8.910 9.005 -0.095 RESID 92 (A): N 131.300 131.300 128.952 2.348 RESID 92 (A): HA 4.524 4.524 4.147 0.377 RESID 92 (A): C 178.514 178.514 177.779 0.735 RESID 92 (A): CA 53.466 53.466 53.961 -0.495 RESID 92 (A): CB 18.269 18.269 17.898 0.371 RESID 92 (A): H 9.888 9.888 8.857 1.031 RESID 93 (G): N 107.622 107.622 112.758 -5.136 RESID 93 (G): C 174.796 174.796 173.651 1.145 RESID 93 (G): CA 46.470 46.470 45.059 1.411 RESID 93 (G): H 9.675 9.675 8.316 1.359 RESID 94 (H): N 118.233 118.233 119.933 -1.700 RESID 94 (H): HA 4.826 4.826 5.065 -0.239 RESID 94 (H): C 173.575 173.575 172.825 0.750 RESID 94 (H): CA 56.220 56.220 55.808 0.412 RESID 94 (H): CB 31.733 31.733 33.777 -2.044 RESID 94 (H): H 8.337 8.337 8.572 -0.235 RESID 95 (I): N 118.964 118.964 121.879 -2.915 RESID 95 (I): HA 5.211 5.211 4.604 0.607 RESID 95 (I): C 174.555 174.555 173.845 0.710 RESID 95 (I): CA 60.982 60.982 60.215 0.767 RESID 95 (I): CB 38.783 38.783 40.379 -1.596 RESID 95 (I): H 8.116 8.116 7.912 0.204 RESID 96 (W): N 127.092 127.092 128.521 -1.429 RESID 96 (W): HA 5.477 5.477 5.683 -0.206 RESID 96 (W): C 176.216 176.216 175.838 0.378 RESID 96 (W): CA 54.243 54.243 55.081 -0.838 RESID 96 (W): CB 31.768 31.768 32.759 -0.991 RESID 96 (W): H 9.869 9.869 9.297 0.572 RESID 97 (I): N 113.283 113.283 118.910 -5.627 RESID 97 (I): HA 5.472 5.472 5.232 0.240 RESID 97 (I): C 175.278 175.278 175.255 0.023 RESID 97 (I): CA 59.184 59.184 58.867 0.317 RESID 97 (I): CB 39.649 39.649 39.389 0.260 RESID 97 (I): H 8.893 8.893 8.888 0.005 RESID 98 (G): N 109.684 109.684 113.733 -4.049 RESID 98 (G): C 172.048 172.048 172.297 -0.249 RESID 98 (G): CA 45.120 45.120 43.577 1.543 RESID 98 (G): H 9.043 9.043 9.060 -0.017 RESID 99 (Y): N 117.809 117.809 121.167 -3.358 RESID 99 (Y): HA 4.908 4.908 5.071 -0.163 RESID 99 (Y): C 172.626 172.626 173.087 -0.461 RESID 99 (Y): CA 56.259 56.259 54.899 1.360 RESID 99 (Y): CB 40.147 40.147 40.911 -0.764 RESID 99 (Y): H 8.434 8.434 8.555 -0.121 RESID 100 (N): N 117.139 117.139 120.803 -3.664 RESID 100 (N): HA 5.286 5.286 5.202 0.084 RESID 100 (N): C 175.315 175.315 175.080 0.235 RESID 100 (N): CA 51.986 51.986 52.362 -0.376 RESID 100 (N): CB 39.375 39.375 40.136 -0.761 RESID 100 (N): H 8.844 8.844 8.733 0.111 RESID 101 (A): N 126.218 126.218 129.126 -2.908 RESID 101 (A): HA 4.637 4.637 4.760 -0.123 RESID 101 (A): C 179.095 179.095 178.514 0.581 RESID 101 (A): CA 51.212 51.212 50.526 0.686 RESID 101 (A): CB 20.642 20.642 20.187 0.455 RESID 101 (A): H 8.870 8.870 9.024 -0.154 RESID 102 (Y): N 121.067 121.067 119.088 1.979 RESID 102 (Y): HA 4.339 4.339 4.269 0.070 RESID 102 (Y): C 175.986 175.986 176.063 -0.077 RESID 102 (Y): CA 60.144 60.144 59.582 0.562 RESID 102 (Y): CB 37.653 37.653 37.769 -0.116 RESID 102 (Y): H 8.720 8.720 8.562 0.158 RESID 103 (N): N 115.289 115.289 118.747 -3.458 RESID 103 (N): HA 4.412 4.412 4.580 -0.168 RESID 103 (N): C 175.963 175.963 176.263 -0.300 RESID 103 (N): CA 52.246 52.246 53.209 -0.963 RESID 103 (N): CB 37.245 37.245 38.475 -1.230 RESID 103 (N): H 7.490 7.490 7.550 -0.060 RESID 104 (G): N 107.204 107.204 108.362 -1.158 RESID 104 (G): C 174.620 174.620 173.447 1.173 RESID 104 (G): CA 45.128 45.128 45.085 0.043 RESID 104 (G): H 8.020 8.020 8.371 -0.351 RESID 105 (N): N 118.581 118.581 119.705 -1.124 RESID 105 (N): HA 4.576 4.576 4.689 -0.113 RESID 105 (N): C 173.805 173.805 174.044 -0.239 RESID 105 (N): CA 53.030 53.030 52.240 0.790 RESID 105 (N): CB 38.984 38.984 39.999 -1.015 RESID 105 (N): H 7.703 7.703 7.620 0.083 RESID 106 (R): N 123.191 123.191 126.585 -3.394 RESID 106 (R): HA 4.564 4.564 4.580 -0.016 RESID 106 (R): C 174.360 174.360 175.096 -0.736 RESID 106 (R): CA 54.662 54.662 54.943 -0.281 RESID 106 (R): CB 30.607 30.607 29.712 0.895 RESID 106 (R): H 8.635 8.635 8.701 -0.066 RESID 107 (V): N 128.482 128.482 125.959 2.523 RESID 107 (V): HA 4.553 4.553 4.356 0.197 RESID 107 (V): C 172.290 172.290 174.108 -1.818 RESID 107 (V): CA 60.684 60.684 61.114 -0.430 RESID 107 (V): CB 34.477 34.477 33.355 1.122 RESID 107 (V): H 8.668 8.668 8.405 0.263 RESID 108 (Y): N 119.055 119.055 124.514 -5.459 RESID 108 (Y): HA 5.493 5.493 5.683 -0.190 RESID 108 (Y): C 175.215 175.215 175.169 0.046 RESID 108 (Y): CA 56.572 56.572 56.430 0.142 RESID 108 (Y): CB 42.435 42.435 41.392 1.043 RESID 108 (Y): H 8.944 8.944 9.162 -0.218 RESID 109 (C): N 124.377 124.377 122.022 2.355 RESID 109 (C): HA 5.445 5.445 5.188 0.257 RESID 109 (C): C 171.899 171.899 173.702 -1.803 RESID 109 (C): CA 54.165 54.165 55.390 -1.225 RESID 109 (C): CB 29.803 29.803 31.422 -1.619 RESID 109 (C): H 9.675 9.675 8.994 0.681 RESID 110 (P): HA 4.179 4.179 3.243 0.936 RESID 110 (P): C 175.490 175.490 177.007 -1.517 RESID 110 (P): CA 62.598 62.598 63.645 -1.047 RESID 110 (P): CB 29.456 29.456 31.252 -1.796 RESID 111 (V): N 109.293 109.293 112.131 -2.838 RESID 111 (V): HA 4.409 4.409 3.502 0.907 RESID 111 (V): C 173.598 173.598 174.660 -1.062 RESID 111 (V): CA 61.093 61.093 65.209 -4.116 RESID 111 (V): CB 33.521 33.521 29.612 3.909 RESID 111 (V): H 8.382 8.382 7.499 0.883 RESID 112 (R): N 110.825 110.825 116.374 -5.549 RESID 112 (R): HA 3.158 3.158 4.825 -1.667 RESID 112 (R): C 175.480 175.480 175.315 0.165 RESID 112 (R): CA 54.449 54.449 53.863 0.586 RESID 112 (R): CB 32.146 32.146 33.522 -1.376 RESID 112 (R): H 6.735 6.735 7.856 -1.121 RESID 113 (T): N 111.002 111.002 118.525 -7.523 RESID 113 (T): HA 4.238 4.238 3.844 0.394 RESID 113 (T): C 174.123 174.123 173.579 0.544 RESID 113 (T): CA 62.468 62.468 64.497 -2.029 RESID 113 (T): CB 70.502 70.502 68.964 1.538 RESID 113 (T): H 8.898 8.898 7.823 1.075 RESID 114 (C): N 119.522 119.522 125.480 -5.958 RESID 114 (C): HA 4.515 4.515 5.453 -0.938 RESID 114 (C): C 172.669 172.669 173.549 -0.880 RESID 114 (C): CA 59.617 59.617 57.624 1.993 RESID 114 (C): CB 29.545 29.545 29.927 -0.382 RESID 114 (C): H 7.936 7.936 8.492 -0.556 RESID 115 (Q): N 129.342 129.342 123.800 5.542 RESID 115 (Q): HA 4.628 4.628 4.457 0.171 RESID 115 (Q): C 175.456 175.456 175.344 0.112 RESID 115 (Q): CA 54.242 54.242 55.370 -1.128 RESID 115 (Q): CB 31.176 31.176 30.384 0.792 RESID 115 (Q): H 7.963 7.963 8.035 -0.072 RESID 116 (G): N 112.311 112.311 108.352 3.959 RESID 116 (G): C 171.907 171.907 171.888 0.019 RESID 116 (G): CA 44.217 44.217 44.770 -0.553 RESID 116 (G): H 8.591 8.591 8.301 0.290 RESID 117 (V): N 110.113 110.113 119.337 -9.224 RESID 117 (V): HA 4.138 4.138 4.201 -0.063 RESID 117 (V): C 171.857 171.857 173.581 -1.724 RESID 117 (V): CA 57.957 57.957 58.343 -0.386 RESID 117 (V): CB 32.549 32.549 34.808 -2.259 RESID 117 (V): H 7.745 7.745 7.642 0.103 RESID 118 (P): HA 4.496 4.496 3.991 0.505 RESID 118 (P): CA 61.490 61.490 62.771 -1.281 RESID 118 (P): CB 29.760 29.760 30.505 -0.745 RESID 119 (P): HA 4.376 4.376 4.214 0.162 RESID 119 (P): C 176.006 176.006 175.967 0.039 RESID 119 (P): CA 64.156 64.156 63.221 0.935 RESID 119 (P): CB 34.035 34.035 32.857 1.178 RESID 120 (N): N 124.472 124.472 120.025 4.447 RESID 120 (N): HA 4.904 4.904 4.493 0.411 RESID 120 (N): C 172.963 172.963 173.828 -0.865 RESID 120 (N): CA 53.115 53.115 53.205 -0.090 RESID 120 (N): CB 39.227 39.227 38.218 1.009 RESID 120 (N): H 8.414 8.414 7.792 0.622 RESID 121 (H): N 120.276 120.276 120.077 0.199 RESID 121 (H): HA 4.427 4.427 4.887 -0.460 RESID 121 (H): C 174.788 174.788 174.262 0.526 RESID 121 (H): CA 55.700 55.700 53.764 1.936 RESID 121 (H): CB 30.708 30.708 30.723 -0.014 RESID 121 (H): H 8.591 8.591 7.632 0.959 RESID 122 (I): N 120.474 120.474 125.757 -5.283 RESID 122 (I): HA 4.345 4.345 4.404 -0.059 RESID 122 (I): C 174.718 174.718 174.408 0.310 RESID 122 (I): CA 58.130 58.130 58.302 -0.172 RESID 122 (I): CB 39.770 39.770 38.461 1.309 RESID 122 (I): H 8.883 8.883 8.968 -0.085 RESID 123 (P): HA 4.496 4.496 4.690 -0.194 RESID 123 (P): C 177.104 177.104 176.407 0.697 RESID 123 (P): CA 62.607 62.607 62.272 0.335 RESID 123 (P): CB 32.529 32.529 31.863 0.665 RESID 124 (G): N 111.030 111.030 112.204 -1.174 RESID 124 (G): C 173.906 173.906 173.450 0.456 RESID 124 (G): CA 43.117 43.117 43.745 -0.628 RESID 124 (G): H 8.553 8.553 8.594 -0.041 RESID 125 (V): N 121.916 121.916 121.967 -0.051 RESID 125 (V): HA 3.920 3.920 3.818 0.102 RESID 125 (V): C 176.148 176.148 174.748 1.400 RESID 125 (V): CA 63.638 63.638 62.512 1.126 RESID 125 (V): CB 32.118 32.118 31.980 0.138 RESID 125 (V): H 8.493 8.493 8.099 0.394 RESID 126 (A): N 127.872 127.872 130.335 -2.463 RESID 126 (A): HA 4.490 4.490 4.470 0.020 RESID 126 (A): C 179.447 179.447 176.948 2.499 RESID 126 (A): CA 52.669 52.669 51.129 1.540 RESID 126 (A): CB 20.628 20.628 20.457 0.171 RESID 126 (A): H 8.835 8.835 8.435 0.400 RESID 127 (W): N 121.928 121.928 123.612 -1.684 RESID 127 (W): HA 5.113 5.113 4.916 0.197 RESID 127 (W): C 174.684 174.684 175.368 -0.684 RESID 127 (W): CA 55.629 55.629 56.697 -1.069 RESID 127 (W): CB 28.154 28.154 30.085 -1.931 RESID 127 (W): H 8.555 8.555 9.046 -0.491 RESID 128 (G): N 103.981 103.981 106.262 -2.281 RESID 128 (G): C 171.694 171.694 172.470 -0.776 RESID 128 (G): CA 45.689 45.689 45.001 0.688 RESID 128 (G): H 7.280 7.280 7.703 -0.423 RESID 129 (V): N 119.078 119.078 121.172 -2.094 RESID 129 (V): HA 4.343 4.343 4.507 -0.164 RESID 129 (V): C 173.255 173.255 174.849 -1.594 RESID 129 (V): CA 60.661 60.661 60.870 -0.209 RESID 129 (V): CB 35.551 35.551 33.425 2.126 RESID 129 (V): H 8.274 8.274 8.573 -0.299 RESID 130 (F): N 122.633 122.633 128.448 -5.815 RESID 130 (F): HA 5.544 5.544 4.757 0.787 RESID 130 (F): C 175.771 175.771 176.071 -0.300 RESID 130 (F): CA 57.176 57.176 59.170 -1.994 RESID 130 (F): CB 40.670 40.670 39.794 0.875 RESID 130 (F): H 8.464 8.464 9.115 -0.651 N HA C CA CB H RESID 3 (A): 3.698 -0.168 1.058 1.021 0.640 0.207 RESID 4 (K): 2.638 0.011 1.250 -0.477 0.810 -0.144 RESID 5 (N): 1.480 0.033 1.375 -0.118 1.182 0.326 RESID 6 (Y): -1.223 -0.167 0.726 0.764 -0.964 0.289 RESID 7 (M): 0.985 -0.302 1.433 1.206 -2.898 0.663 RESID 8 (D): -0.736 -0.187 1.055 1.046 -0.695 -0.140 RESID 9 (K): 2.259 -0.248 0.331 1.195 0.808 0.142 RESID 10 (G): -3.051 ----- 0.580 -0.148 ----- -0.109 RESID 11 (T): -6.068 -0.093 1.271 0.803 0.757 -0.003 RESID 12 (S): -7.164 -0.311 0.278 1.263 -0.594 -0.384 RESID 13 (S): -3.178 0.476 -1.297 -3.381 1.042 -0.570 RESID 14 (S): 1.901 0.117 -2.623 -2.624 1.007 0.022 RESID 15 (T): -2.077 0.207 -1.574 -3.200 0.663 0.591 RESID 16 (V): 7.218 -0.053 0.201 -0.148 0.496 0.090 RESID 17 (V): 6.480 0.303 0.917 -1.027 3.352 0.779 RESID 18 (K): 5.563 0.366 1.445 -0.930 0.986 0.013 RESID 19 (D): -0.492 -0.222 0.608 1.128 -1.738 0.021 RESID 20 (G): -0.213 ----- -0.496 0.326 ----- -0.157 RESID 21 (K): 0.501 0.093 0.482 -1.070 -0.189 -0.531 RESID 22 (T): -0.557 -0.100 1.491 0.240 0.165 0.334 RESID 24 (S): ----- 0.069 -0.774 -0.746 0.651 ----- RESID 25 (A): -1.451 0.437 -0.294 -0.152 1.298 -0.583 RESID 26 (S): 4.359 0.514 0.093 -3.383 1.598 0.034 RESID 27 (T): 2.950 -0.145 0.488 -0.538 0.666 0.345 RESID 28 (P): ----- -0.363 -0.072 0.872 0.411 ----- RESID 29 (A): 0.622 0.338 0.372 -1.693 1.998 0.205 RESID 30 (T): -1.014 -0.281 -0.116 -0.232 0.202 -0.297 RESID 31 (R): 1.573 0.310 -0.913 -5.176 0.617 0.061 RESID 32 (P): ----- -0.114 0.590 0.687 1.104 ----- RESID 33 (V): -3.624 0.274 -0.133 -2.237 0.547 0.100 RESID 34 (T): 4.663 -0.032 0.341 0.350 -0.076 0.140 RESID 35 (G): 1.379 ----- -1.193 0.894 ----- 0.655 RESID 36 (S): -0.668 0.326 -0.229 -1.800 1.508 -0.182 RESID 37 (W): -0.884 -0.342 0.310 0.056 0.888 0.397 RESID 38 (K): 2.342 -0.120 -1.999 0.731 0.140 -0.165 RESID 39 (K): -1.228 0.766 1.458 -1.358 0.899 -0.021 RESID 40 (N): -0.453 0.211 0.983 -1.342 -1.577 -0.461 RESID 41 (Q): -5.073 0.163 0.193 -0.803 -0.175 0.096 RESID 42 (Y): 3.285 0.074 0.175 -0.299 0.544 0.150 RESID 43 (G): -1.029 ----- -0.799 -0.462 ----- -0.006 RESID 44 (T): 2.259 -0.398 -0.479 -0.536 -0.493 0.279 RESID 45 (W): 2.323 0.281 -0.559 -0.457 0.026 -1.063 RESID 46 (Y): 3.383 0.222 0.004 1.257 2.052 0.588 RESID 47 (K): 0.651 -0.164 -1.392 1.285 -0.314 -0.359 RESID 48 (P): ----- -0.242 0.801 -0.064 0.247 ----- RESID 49 (E): -0.313 -0.474 -3.363 1.983 1.156 -0.552 RESID 50 (N): -0.948 -0.229 -0.361 -0.442 -0.184 -0.402 RESID 51 (A): -2.423 -0.021 -1.553 0.546 -2.873 -1.196 RESID 52 (T): -1.241 -0.067 -0.217 1.075 -0.365 -0.433 RESID 53 (F): 2.292 0.164 0.175 -1.092 -0.042 0.206 RESID 54 (V): 0.448 -0.438 1.604 0.338 -2.604 -0.123 RESID 55 (N): 0.745 -0.139 0.642 0.029 -1.296 0.825 RESID 56 (G): 1.551 ----- -0.596 -2.079 ----- -0.030 RESID 57 (N): -2.370 -0.262 -0.342 0.235 -1.257 -0.387 RESID 58 (Q): -0.399 0.109 -1.033 0.052 1.657 -0.364 RESID 59 (P): ----- 0.401 0.164 -0.909 0.436 ----- RESID 60 (I): -3.988 0.043 -0.081 0.609 2.377 -0.729 RESID 61 (V): 4.522 -0.341 0.160 2.616 0.153 -0.130 RESID 62 (T): 3.750 0.142 0.990 0.882 -0.982 -0.938 RESID 63 (R): -1.621 0.028 0.201 -0.470 0.643 0.146 RESID 64 (I): -2.171 0.431 1.911 -1.419 0.510 0.304 RESID 65 (G): -2.392 ----- 0.143 1.403 ----- 0.443 RESID 66 (S): -1.206 0.138 -1.117 1.409 -1.504 -0.088 RESID 67 (P): ----- -0.932 -4.175 -1.719 -5.159 ----- RESID 68 (F): -6.602 0.029 1.984 -1.385 1.567 -0.410 RESID 69 (L): -3.045 -0.281 -0.504 -0.691 -0.796 -0.257 RESID 70 (N): -3.238 0.130 0.882 -0.377 0.387 -0.456 RESID 71 (A): -0.697 0.118 -1.551 0.870 -0.570 -0.095 RESID 72 (P): ----- 0.119 0.709 -0.595 0.456 ----- RESID 73 (V): -2.060 -0.327 0.474 2.762 -1.739 0.263 RESID 74 (G): 3.136 ----- 0.222 -0.095 ----- 0.053 RESID 75 (G): -2.706 ----- 1.311 -0.506 ----- -0.516 RESID 76 (N): -2.385 0.305 1.868 -0.198 -2.462 0.171 RESID 77 (L): 3.759 -0.056 -0.049 1.178 -1.379 1.045 RESID 78 (P): ----- -0.139 1.581 0.263 0.066 ----- RESID 79 (A): 2.718 -0.052 1.583 0.253 -0.686 0.510 RESID 80 (G): 0.150 ----- -0.642 0.599 ----- -0.111 RESID 81 (A): 0.057 -0.320 -0.279 1.084 0.701 0.066 RESID 82 (T): -4.135 0.192 0.985 0.112 1.375 -0.229 RESID 83 (I): -1.418 0.020 -0.145 -0.489 1.021 0.397 RESID 84 (V): 0.696 0.117 0.582 2.350 -1.244 -0.322 RESID 85 (Y): 2.023 0.486 0.114 0.086 1.535 0.147 RESID 86 (D): -2.240 0.571 1.847 0.587 0.521 0.271 RESID 87 (E): 3.978 -0.105 -0.750 0.125 1.901 0.364 RESID 88 (V): -5.796 0.934 0.687 -1.834 1.300 -0.260 RESID 89 (C): -7.730 0.241 -0.033 -0.528 0.706 -0.209 RESID 90 (I): -0.971 0.415 1.986 0.967 1.220 0.188 RESID 91 (Q): -1.714 -0.144 1.360 1.840 -1.510 -0.095 RESID 92 (A): 2.348 0.377 0.735 -0.495 0.371 1.031 RESID 93 (G): -5.136 ----- 1.145 1.411 ----- 1.359 RESID 94 (H): -1.700 -0.239 0.750 0.412 -2.044 -0.235 RESID 95 (I): -2.915 0.607 0.710 0.767 -1.596 0.204 RESID 96 (W): -1.429 -0.206 0.378 -0.838 -0.991 0.572 RESID 97 (I): -5.627 0.240 0.023 0.317 0.260 0.005 RESID 98 (G): -4.049 ----- -0.249 1.543 ----- -0.017 RESID 99 (Y): -3.358 -0.163 -0.461 1.360 -0.764 -0.121 RESID 100 (N): -3.664 0.084 0.235 -0.376 -0.761 0.111 RESID 101 (A): -2.908 -0.123 0.581 0.686 0.455 -0.154 RESID 102 (Y): 1.979 0.070 -0.077 0.562 -0.116 0.158 RESID 103 (N): -3.458 -0.168 -0.300 -0.963 -1.230 -0.060 RESID 104 (G): -1.158 ----- 1.173 0.043 ----- -0.351 RESID 105 (N): -1.124 -0.113 -0.239 0.790 -1.015 0.083 RESID 106 (R): -3.394 -0.016 -0.736 -0.281 0.895 -0.066 RESID 107 (V): 2.523 0.197 -1.818 -0.430 1.122 0.263 RESID 108 (Y): -5.459 -0.190 0.046 0.142 1.043 -0.218 RESID 109 (C): 2.355 0.257 -1.803 -1.225 -1.619 0.681 RESID 110 (P): ----- 0.936 -1.517 -1.047 -1.796 ----- RESID 111 (V): -2.838 0.907 -1.062 -4.116 3.909 0.883 RESID 112 (R): -5.549 -1.667 0.165 0.586 -1.376 -1.121 RESID 113 (T): -7.523 0.394 0.544 -2.029 1.538 1.075 RESID 114 (C): -5.958 -0.938 -0.880 1.993 -0.382 -0.556 RESID 115 (Q): 5.542 0.171 0.112 -1.128 0.792 -0.072 RESID 116 (G): 3.959 ----- 0.019 -0.553 ----- 0.290 RESID 117 (V): -9.224 -0.063 -1.724 -0.386 -2.259 0.103 RESID 118 (P): ----- 0.505 ----- -1.281 -0.745 ----- RESID 119 (P): ----- 0.162 0.039 0.935 1.178 ----- RESID 120 (N): 4.447 0.411 -0.865 -0.090 1.009 0.622 RESID 121 (H): 0.199 -0.460 0.526 1.936 -0.014 0.959 RESID 122 (I): -5.283 -0.059 0.310 -0.172 1.309 -0.085 RESID 123 (P): ----- -0.194 0.697 0.335 0.665 ----- RESID 124 (G): -1.174 ----- 0.456 -0.628 ----- -0.041 RESID 125 (V): -0.051 0.102 1.400 1.126 0.138 0.394 RESID 126 (A): -2.463 0.020 2.499 1.540 0.171 0.400 RESID 127 (W): -1.684 0.197 -0.684 -1.069 -1.931 -0.491 RESID 128 (G): -2.281 ----- -0.776 0.688 ----- -0.423 RESID 129 (V): -2.094 -0.164 -1.594 -0.209 2.126 -0.299 RESID 130 (F): -5.815 0.787 -0.300 -1.994 0.875 -0.651 DATA CS_STAT_INFO N RMS: 3.381 ppm Count: 115 Average Difference: 0.745 +/- 3.313 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 143 Average Difference: -0.044 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 127 Average Difference: -0.077 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 128 Average Difference: 0.105 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 113 Average Difference: -0.085 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 115 Average Difference: -0.023 +/- 0.457 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.721 0.045 RESID 2 (N): C 174.930 174.930 175.928 -0.998 RESID 2 (N): CA 53.209 53.209 53.788 -0.579 RESID 2 (N): CB 39.213 39.213 38.612 0.601 RESID 3 (A): N 124.643 124.643 121.757 2.886 RESID 3 (A): HA 4.264 4.264 4.229 0.035 RESID 3 (A): C 177.790 177.790 177.329 0.461 RESID 3 (A): CA 52.837 52.837 52.628 0.209 RESID 3 (A): CB 19.240 19.240 19.131 0.109 RESID 3 (A): H 8.386 8.386 7.963 0.423 RESID 4 (K): N 120.203 120.203 121.219 -1.016 RESID 4 (K): HA 4.223 4.223 4.165 0.058 RESID 4 (K): C 176.230 176.230 174.526 1.704 RESID 4 (K): CA 56.534 56.534 56.024 0.510 RESID 4 (K): CB 32.811 32.811 31.186 1.625 RESID 4 (K): H 8.300 8.300 8.001 0.299 RESID 5 (N): N 119.229 119.229 120.216 -0.987 RESID 5 (N): HA 4.668 4.668 4.667 0.001 RESID 5 (N): C 175.033 175.033 173.519 1.514 RESID 5 (N): CA 53.125 53.125 53.282 -0.157 RESID 5 (N): CB 38.777 38.777 40.198 -1.421 RESID 5 (N): H 8.320 8.320 7.283 1.037 RESID 6 (Y): N 120.593 120.593 121.885 -1.292 RESID 6 (Y): HA 4.510 4.510 4.834 -0.324 RESID 6 (Y): C 175.554 175.554 176.190 -0.636 RESID 6 (Y): CA 58.213 58.213 57.806 0.407 RESID 6 (Y): CB 38.601 38.601 41.265 -2.664 RESID 6 (Y): H 8.087 8.087 8.705 -0.618 RESID 7 (M): N 121.477 121.477 123.272 -1.795 RESID 7 (M): HA 4.391 4.391 4.403 -0.012 RESID 7 (M): C 175.609 175.609 176.073 -0.464 RESID 7 (M): CA 55.494 55.494 56.561 -1.067 RESID 7 (M): CB 32.970 32.970 32.897 0.073 RESID 7 (M): H 8.121 8.121 8.672 -0.551 RESID 8 (D): N 121.704 121.704 119.524 2.180 RESID 8 (D): HA 4.555 4.555 4.452 0.103 RESID 8 (D): C 176.344 176.344 174.951 1.393 RESID 8 (D): CA 54.471 54.471 54.770 -0.299 RESID 8 (D): CB 41.322 41.322 40.993 0.329 RESID 8 (D): H 8.189 8.189 8.368 -0.179 RESID 9 (K): N 122.168 122.168 123.378 -1.210 RESID 9 (K): HA 4.307 4.307 4.570 -0.263 RESID 9 (K): C 177.267 177.267 176.473 0.794 RESID 9 (K): CA 56.622 56.622 55.832 0.790 RESID 9 (K): CB 32.765 32.765 32.748 0.017 RESID 9 (K): H 8.335 8.335 8.306 0.029 RESID 10 (G): N 109.505 109.505 110.866 -1.361 RESID 10 (G): C 174.568 174.568 174.991 -0.423 RESID 10 (G): CA 45.583 45.583 45.748 -0.165 RESID 10 (G): H 8.497 8.497 8.363 0.134 RESID 11 (T): N 113.312 113.312 117.975 -4.663 RESID 11 (T): HA 4.396 4.396 4.473 -0.077 RESID 11 (T): C 174.719 174.719 174.566 0.153 RESID 11 (T): CA 61.779 61.779 62.394 -0.615 RESID 11 (T): CB 69.963 69.963 68.913 1.050 RESID 11 (T): H 8.081 8.081 7.841 0.240 RESID 12 (S): N 118.272 118.272 122.326 -4.054 RESID 12 (S): HA 4.499 4.499 4.350 0.149 RESID 12 (S): C 174.766 174.766 174.439 0.327 RESID 12 (S): CA 58.432 58.432 59.792 -1.360 RESID 12 (S): CB 63.986 63.986 63.689 0.297 RESID 12 (S): H 8.413 8.413 8.524 -0.111 RESID 13 (S): N 118.106 118.106 115.532 2.574 RESID 13 (S): HA 4.518 4.518 4.619 -0.101 RESID 13 (S): C 174.674 174.674 173.318 1.356 RESID 13 (S): CA 58.607 58.607 57.468 1.139 RESID 13 (S): CB 63.869 63.869 66.018 -2.149 RESID 13 (S): H 8.414 8.414 7.888 0.526 RESID 14 (S): N 117.724 117.724 119.524 -1.800 RESID 14 (S): HA 4.535 4.535 4.617 -0.082 RESID 14 (S): C 174.743 174.743 174.399 0.344 RESID 14 (S): CA 58.630 58.630 58.015 0.615 RESID 14 (S): CB 63.798 63.798 63.125 0.673 RESID 14 (S): H 8.379 8.379 8.330 0.049 RESID 15 (T): N 116.549 116.549 114.546 2.003 RESID 15 (T): HA 4.336 4.336 4.007 0.329 RESID 15 (T): C 174.310 174.310 173.604 0.706 RESID 15 (T): CA 62.161 62.161 62.994 -0.833 RESID 15 (T): CB 69.603 69.603 68.330 1.273 RESID 15 (T): H 8.195 8.195 8.910 -0.715 RESID 16 (V): N 123.406 123.406 122.190 1.216 RESID 16 (V): HA 4.102 4.102 4.093 0.009 RESID 16 (V): C 175.934 175.934 175.895 0.039 RESID 16 (V): CA 62.512 62.512 61.935 0.577 RESID 16 (V): CB 32.738 32.738 31.361 1.377 RESID 16 (V): H 8.121 8.121 7.904 0.217 RESID 17 (V): N 125.445 125.445 123.809 1.636 RESID 17 (V): HA 4.085 4.085 4.216 -0.131 RESID 17 (V): C 176.102 176.102 175.824 0.278 RESID 17 (V): CA 62.279 62.279 62.527 -0.248 RESID 17 (V): CB 32.677 32.677 32.536 0.141 RESID 17 (V): H 8.293 8.293 8.248 0.045 RESID 18 (K): N 126.281 126.281 120.590 5.691 RESID 18 (K): HA 4.342 4.342 4.426 -0.084 RESID 18 (K): C 176.138 176.138 175.084 1.054 RESID 18 (K): CA 56.205 56.205 55.727 0.478 RESID 18 (K): CB 33.146 33.146 35.388 -2.242 RESID 18 (K): H 8.478 8.478 7.449 1.029 RESID 19 (D): N 121.904 121.904 121.400 0.504 RESID 19 (D): HA 4.564 4.564 4.620 -0.056 RESID 19 (D): C 176.698 176.698 176.611 0.087 RESID 19 (D): CA 54.385 54.385 53.617 0.768 RESID 19 (D): CB 41.223 41.223 40.760 0.464 RESID 19 (D): H 8.379 8.379 8.606 -0.227 RESID 20 (G): N 109.177 109.177 107.794 1.383 RESID 20 (G): C 174.374 174.374 173.540 0.834 RESID 20 (G): CA 45.638 45.638 44.830 0.808 RESID 20 (G): H 8.390 8.390 8.542 -0.152 RESID 21 (K): N 120.814 120.814 119.505 1.309 RESID 21 (K): HA 4.389 4.389 4.593 -0.204 RESID 21 (K): C 177.041 177.041 175.685 1.356 RESID 21 (K): CA 56.576 56.576 54.005 2.571 RESID 21 (K): CB 33.090 33.090 34.900 -1.810 RESID 21 (K): H 8.229 8.229 7.946 0.283 RESID 22 (T): N 115.105 115.105 117.157 -2.052 RESID 22 (T): HA 4.393 4.393 4.376 0.017 RESID 22 (T): C 174.607 174.607 173.878 0.729 RESID 22 (T): CA 61.880 61.880 63.794 -1.914 RESID 22 (T): CB 69.736 69.736 67.996 1.740 RESID 22 (T): H 8.237 8.237 8.477 -0.240 RESID 24 (S): HA 4.486 4.486 4.499 -0.013 RESID 24 (S): C 174.299 174.299 174.455 -0.156 RESID 24 (S): CA 58.547 58.547 59.703 -1.156 RESID 24 (S): CB 63.787 63.787 63.795 -0.008 RESID 25 (A): N 125.891 125.891 124.931 0.960 RESID 25 (A): HA 4.376 4.376 4.191 0.185 RESID 25 (A): C 177.660 177.660 178.371 -0.711 RESID 25 (A): CA 52.629 52.629 54.037 -1.408 RESID 25 (A): CB 19.291 19.291 19.089 0.202 RESID 25 (A): H 8.328 8.328 7.512 0.816 RESID 26 (S): N 115.155 115.155 115.568 -0.413 RESID 26 (S): HA 4.486 4.486 4.530 -0.044 RESID 26 (S): C 174.291 174.291 174.402 -0.111 RESID 26 (S): CA 58.237 58.237 58.557 -0.320 RESID 26 (S): CB 63.917 63.917 62.582 1.335 RESID 26 (S): H 8.267 8.267 7.934 0.333 RESID 27 (T): N 118.324 118.324 119.117 -0.793 RESID 27 (T): HA 4.627 4.627 4.686 -0.059 RESID 27 (T): C 172.782 172.782 173.606 -0.824 RESID 27 (T): CA 59.748 59.748 59.470 0.278 RESID 27 (T): CB 69.702 69.702 68.480 1.222 RESID 27 (T): H 8.164 8.164 7.961 0.203 RESID 28 (P): HA 4.403 4.403 4.713 -0.310 RESID 28 (P): C 176.630 176.630 176.066 0.564 RESID 28 (P): CA 63.250 63.250 62.791 0.459 RESID 28 (P): CB 32.165 32.165 30.602 1.563 RESID 29 (A): N 124.263 124.263 127.261 -2.998 RESID 29 (A): HA 4.349 4.349 4.309 0.040 RESID 29 (A): C 177.974 177.974 177.216 0.758 RESID 29 (A): CA 52.655 52.655 53.135 -0.480 RESID 29 (A): CB 19.277 19.277 19.858 -0.581 RESID 29 (A): H 8.432 8.432 8.457 -0.025 RESID 30 (T): N 113.368 113.368 109.859 3.509 RESID 30 (T): HA 4.281 4.281 4.356 -0.075 RESID 30 (T): C 174.257 174.257 173.661 0.596 RESID 30 (T): CA 61.656 61.656 61.492 0.164 RESID 30 (T): CB 69.801 69.801 69.377 0.424 RESID 30 (T): H 8.106 8.106 7.239 0.867 RESID 31 (R): N 124.700 124.700 119.065 5.635 RESID 31 (R): HA 4.650 4.650 4.174 0.476 RESID 31 (R): C 174.094 174.094 175.313 -1.219 RESID 31 (R): CA 54.051 54.051 58.295 -4.244 RESID 31 (R): CB 30.374 30.374 26.825 3.549 RESID 31 (R): H 8.318 8.318 8.557 -0.239 RESID 32 (P): HA 4.499 4.499 4.660 -0.161 RESID 32 (P): C 177.065 177.065 176.761 0.304 RESID 32 (P): CA 63.060 63.060 63.076 -0.016 RESID 32 (P): CB 32.157 32.157 30.542 1.615 RESID 33 (V): N 120.890 120.890 116.101 4.789 RESID 33 (V): HA 4.208 4.208 4.079 0.129 RESID 33 (V): C 176.668 176.668 176.528 0.140 RESID 33 (V): CA 62.608 62.608 63.451 -0.843 RESID 33 (V): CB 32.747 32.747 31.021 1.726 RESID 33 (V): H 8.447 8.447 7.610 0.837 RESID 34 (T): N 116.709 116.709 112.548 4.161 RESID 34 (T): HA 4.377 4.377 4.202 0.175 RESID 34 (T): C 174.791 174.791 176.360 -1.569 RESID 34 (T): CA 61.700 61.700 64.002 -2.302 RESID 34 (T): CB 69.697 69.697 69.233 0.464 RESID 34 (T): H 8.221 8.221 7.611 0.610 RESID 35 (G): N 111.182 111.182 111.132 0.050 RESID 35 (G): C 173.940 173.940 175.685 -1.745 RESID 35 (G): CA 45.656 45.656 46.909 -1.253 RESID 35 (G): H 8.376 8.376 7.818 0.558 RESID 36 (S): N 116.779 116.779 119.877 -3.098 RESID 36 (S): HA 4.456 4.456 4.440 0.016 RESID 36 (S): C 173.880 173.880 174.328 -0.448 RESID 36 (S): CA 58.255 58.255 58.875 -0.620 RESID 36 (S): CB 64.195 64.195 63.894 0.301 RESID 36 (S): H 8.456 8.456 8.242 0.214 RESID 37 (W): N 121.744 121.744 122.774 -1.030 RESID 37 (W): HA 4.528 4.528 4.836 -0.308 RESID 37 (W): C 176.500 176.500 175.109 1.391 RESID 37 (W): CA 58.090 58.090 57.411 0.679 RESID 37 (W): CB 31.007 31.007 29.946 1.061 RESID 37 (W): H 8.171 8.171 7.965 0.206 RESID 38 (K): N 123.158 123.158 123.897 -0.739 RESID 38 (K): HA 4.626 4.626 4.773 -0.147 RESID 38 (K): C 172.839 172.839 175.012 -2.173 RESID 38 (K): CA 55.156 55.156 53.247 1.909 RESID 38 (K): CB 36.656 36.656 36.182 0.474 RESID 38 (K): H 8.736 8.736 8.907 -0.171 RESID 39 (K): N 121.526 121.526 127.011 -5.485 RESID 39 (K): HA 4.740 4.740 3.776 0.964 RESID 39 (K): C 177.510 177.510 175.864 1.646 RESID 39 (K): CA 54.316 54.316 56.022 -1.706 RESID 39 (K): CB 33.357 33.357 31.971 1.386 RESID 39 (K): H 8.123 8.123 8.211 -0.088 RESID 40 (N): N 123.988 123.988 125.021 -1.033 RESID 40 (N): HA 5.056 5.056 4.892 0.164 RESID 40 (N): C 177.524 177.524 176.411 1.113 RESID 40 (N): CA 50.840 50.840 52.306 -1.466 RESID 40 (N): CB 39.156 39.156 40.955 -1.799 RESID 40 (N): H 8.583 8.583 8.951 -0.368 RESID 41 (Q): N 116.529 116.529 120.895 -4.366 RESID 41 (Q): HA 4.060 4.060 3.892 0.168 RESID 41 (Q): C 175.829 175.829 175.609 0.220 RESID 41 (Q): CA 57.761 57.761 58.607 -0.846 RESID 41 (Q): CB 27.947 27.947 28.148 -0.201 RESID 41 (Q): H 8.856 8.856 8.855 0.001 RESID 42 (Y): N 119.255 119.255 116.967 2.288 RESID 42 (Y): HA 4.651 4.651 4.648 0.003 RESID 42 (Y): C 175.782 175.782 175.953 -0.171 RESID 42 (Y): CA 57.120 57.120 57.369 -0.249 RESID 42 (Y): CB 38.118 38.118 37.194 0.924 RESID 42 (Y): H 7.604 7.604 7.417 0.187 RESID 43 (G): N 106.354 106.354 108.397 -2.043 RESID 43 (G): C 173.297 173.297 174.397 -1.100 RESID 43 (G): CA 45.163 45.163 45.543 -0.380 RESID 43 (G): H 7.993 7.993 7.980 0.013 RESID 44 (T): N 120.062 120.062 116.844 3.218 RESID 44 (T): HA 4.176 4.176 4.692 -0.516 RESID 44 (T): C 173.969 173.969 173.861 0.108 RESID 44 (T): CA 62.132 62.132 62.524 -0.392 RESID 44 (T): CB 68.989 68.989 69.407 -0.418 RESID 44 (T): H 7.781 7.781 7.213 0.568 RESID 45 (W): N 129.666 129.666 128.917 0.749 RESID 45 (W): HA 5.676 5.676 5.186 0.490 RESID 45 (W): C 175.999 175.999 176.090 -0.091 RESID 45 (W): CA 56.606 56.606 56.504 0.102 RESID 45 (W): CB 30.641 30.641 29.853 0.788 RESID 45 (W): H 8.041 8.041 8.830 -0.789 RESID 46 (Y): N 122.938 122.938 120.639 2.299 RESID 46 (Y): HA 6.338 6.338 5.970 0.368 RESID 46 (Y): C 173.663 173.663 173.817 -0.154 RESID 46 (Y): CA 56.307 56.307 55.273 1.034 RESID 46 (Y): CB 44.125 44.125 41.863 2.262 RESID 46 (Y): H 10.329 10.329 9.333 0.996 RESID 47 (K): N 118.986 118.986 118.968 0.018 RESID 47 (K): HA 4.771 4.771 5.075 -0.304 RESID 47 (K): C 172.462 172.462 174.164 -1.702 RESID 47 (K): CA 53.712 53.712 52.310 1.401 RESID 47 (K): CB 34.118 34.118 34.891 -0.773 RESID 47 (K): H 8.923 8.923 9.269 -0.346 RESID 48 (P): HA 4.802 4.802 5.048 -0.246 RESID 48 (P): C 176.747 176.747 176.178 0.569 RESID 48 (P): CA 62.665 62.665 62.823 -0.158 RESID 48 (P): CB 32.039 32.039 31.828 0.211 RESID 49 (E): N 125.285 125.285 123.555 1.730 RESID 49 (E): HA 3.988 3.988 4.457 -0.469 RESID 49 (E): C 170.927 170.927 174.334 -3.407 RESID 49 (E): CA 57.870 57.870 56.023 1.847 RESID 49 (E): CB 33.230 33.230 32.754 0.476 RESID 49 (E): H 7.771 7.771 8.604 -0.833 RESID 50 (N): N 122.328 122.328 124.891 -2.563 RESID 50 (N): HA 5.398 5.398 5.710 -0.312 RESID 50 (N): C 173.648 173.648 173.842 -0.194 RESID 50 (N): CA 51.686 51.686 52.425 -0.739 RESID 50 (N): CB 39.646 39.646 39.600 0.046 RESID 50 (N): H 8.148 8.148 8.629 -0.481 RESID 51 (A): N 126.527 126.527 128.880 -2.353 RESID 51 (A): HA 4.453 4.453 4.589 -0.136 RESID 51 (A): C 172.872 172.872 174.448 -1.576 RESID 51 (A): CA 51.597 51.597 51.614 -0.017 RESID 51 (A): CB 19.670 19.670 22.055 -2.385 RESID 51 (A): H 7.085 7.085 7.921 -0.836 RESID 52 (T): N 112.831 112.831 113.959 -1.128 RESID 52 (T): HA 5.167 5.167 5.011 0.156 RESID 52 (T): C 172.852 172.852 172.873 -0.021 RESID 52 (T): CA 62.232 62.232 61.983 0.249 RESID 52 (T): CB 71.068 71.068 70.685 0.383 RESID 52 (T): H 8.036 8.036 7.943 0.093 RESID 53 (F): N 127.883 127.883 125.854 2.029 RESID 53 (F): HA 5.323 5.323 5.268 0.055 RESID 53 (F): C 172.928 172.928 172.859 0.069 RESID 53 (F): CA 55.275 55.275 55.885 -0.610 RESID 53 (F): CB 43.205 43.205 43.112 0.093 RESID 53 (F): H 9.714 9.714 9.525 0.189 RESID 54 (V): N 127.284 127.284 127.872 -0.588 RESID 54 (V): HA 4.320 4.320 4.334 -0.014 RESID 54 (V): C 175.842 175.842 174.078 1.764 RESID 54 (V): CA 60.152 60.152 60.413 -0.261 RESID 54 (V): CB 31.738 31.738 32.544 -0.806 RESID 54 (V): H 8.583 8.583 8.823 -0.240 RESID 55 (N): N 125.723 125.723 125.683 0.040 RESID 55 (N): HA 4.160 4.160 4.121 0.039 RESID 55 (N): C 176.333 176.333 174.725 1.608 RESID 55 (N): CA 53.589 53.589 53.674 -0.085 RESID 55 (N): CB 38.645 38.645 39.800 -1.155 RESID 55 (N): H 8.970 8.970 8.251 0.719 RESID 56 (G): N 114.389 114.389 111.905 2.484 RESID 56 (G): C 173.882 173.882 174.714 -0.832 RESID 56 (G): CA 44.676 44.676 45.728 -1.052 RESID 56 (G): H 8.360 8.360 8.300 0.060 RESID 57 (N): N 115.511 115.511 119.464 -3.953 RESID 57 (N): HA 4.511 4.511 4.636 -0.125 RESID 57 (N): C 174.741 174.741 175.627 -0.886 RESID 57 (N): CA 54.213 54.213 54.089 0.124 RESID 57 (N): CB 38.629 38.629 39.398 -0.769 RESID 57 (N): H 8.149 8.149 8.261 -0.112 RESID 58 (Q): N 118.128 118.128 117.151 0.977 RESID 58 (Q): HA 4.960 4.960 4.684 0.276 RESID 58 (Q): C 172.603 172.603 172.998 -0.395 RESID 58 (Q): CA 52.633 52.633 52.953 -0.320 RESID 58 (Q): CB 30.568 30.568 30.038 0.530 RESID 58 (Q): H 7.702 7.702 7.624 0.078 RESID 59 (P): HA 4.940 4.940 4.545 0.395 RESID 59 (P): C 176.506 176.506 175.956 0.550 RESID 59 (P): CA 62.256 62.256 62.809 -0.553 RESID 59 (P): CB 32.660 32.660 32.187 0.473 RESID 60 (I): N 120.974 120.974 125.601 -4.627 RESID 60 (I): HA 4.274 4.274 4.152 0.122 RESID 60 (I): C 175.190 175.190 175.369 -0.179 RESID 60 (I): CA 60.687 60.687 60.366 0.321 RESID 60 (I): CB 42.745 42.745 40.494 2.251 RESID 60 (I): H 8.126 8.126 8.618 -0.492 RESID 61 (V): N 128.224 128.224 129.017 -0.793 RESID 61 (V): HA 4.113 4.113 4.128 -0.015 RESID 61 (V): C 175.973 175.973 175.536 0.437 RESID 61 (V): CA 64.276 64.276 62.023 2.253 RESID 61 (V): CB 31.930 31.930 33.012 -1.082 RESID 61 (V): H 8.421 8.421 8.526 -0.105 RESID 62 (T): N 118.454 118.454 122.074 -3.620 RESID 62 (T): HA 5.021 5.021 4.888 0.133 RESID 62 (T): C 174.936 174.936 173.653 1.283 RESID 62 (T): CA 61.286 61.286 60.278 1.008 RESID 62 (T): CB 71.133 71.133 71.695 -0.562 RESID 62 (T): H 7.989 7.989 9.030 -1.041 RESID 63 (R): N 118.225 118.225 118.839 -0.614 RESID 63 (R): HA 5.429 5.429 5.247 0.182 RESID 63 (R): C 175.607 175.607 175.241 0.366 RESID 63 (R): CA 52.647 52.647 53.301 -0.654 RESID 63 (R): CB 33.603 33.603 33.028 0.576 RESID 63 (R): H 9.336 9.336 8.945 0.391 RESID 64 (I): N 119.746 119.746 121.946 -2.200 RESID 64 (I): HA 4.465 4.465 4.323 0.142 RESID 64 (I): C 179.206 179.206 177.395 1.811 RESID 64 (I): CA 60.189 60.189 61.129 -0.940 RESID 64 (I): CB 38.248 38.248 38.281 -0.033 RESID 64 (I): H 8.741 8.741 8.412 0.329 RESID 65 (G): N 116.059 116.059 116.958 -0.899 RESID 65 (G): C 174.185 174.185 173.766 0.419 RESID 65 (G): CA 47.671 47.671 46.124 1.546 RESID 65 (G): H 9.316 9.316 9.145 0.171 RESID 66 (S): N 114.840 114.840 114.693 0.147 RESID 66 (S): HA 4.160 4.160 4.206 -0.046 RESID 66 (S): C 170.281 170.281 171.669 -1.388 RESID 66 (S): CA 56.207 56.207 55.419 0.788 RESID 66 (S): CB 63.737 63.737 65.289 -1.552 RESID 66 (S): H 7.412 7.412 7.628 -0.216 RESID 67 (P): HA 2.639 2.639 3.617 -0.978 RESID 67 (P): C 170.030 170.030 173.970 -3.940 RESID 67 (P): CA 59.670 59.670 61.769 -2.099 RESID 67 (P): CB 25.910 25.910 30.928 -5.019 RESID 68 (F): N 111.778 111.778 117.448 -5.670 RESID 68 (F): HA 4.493 4.493 4.475 0.018 RESID 68 (F): C 177.055 177.055 176.217 0.838 RESID 68 (F): CA 55.628 55.628 57.000 -1.372 RESID 68 (F): CB 43.358 43.358 41.964 1.395 RESID 68 (F): H 6.610 6.610 7.043 -0.433 RESID 69 (L): N 119.491 119.491 121.894 -2.403 RESID 69 (L): HA 4.313 4.313 4.536 -0.223 RESID 69 (L): C 176.326 176.326 177.118 -0.792 RESID 69 (L): CA 56.231 56.231 57.235 -1.004 RESID 69 (L): CB 40.870 40.870 42.105 -1.235 RESID 69 (L): H 8.388 8.388 9.021 -0.633 RESID 70 (N): N 112.229 112.229 116.393 -4.164 RESID 70 (N): HA 4.842 4.842 4.865 -0.023 RESID 70 (N): C 175.620 175.620 174.151 1.469 RESID 70 (N): CA 51.668 51.668 52.456 -0.788 RESID 70 (N): CB 37.653 37.653 38.369 -0.716 RESID 70 (N): H 7.675 7.675 8.306 -0.631 RESID 71 (A): N 123.955 123.955 124.394 -0.439 RESID 71 (A): HA 4.559 4.559 4.570 -0.011 RESID 71 (A): C 174.274 174.274 175.469 -1.195 RESID 71 (A): CA 51.470 51.470 50.272 1.198 RESID 71 (A): CB 17.843 17.843 18.406 -0.563 RESID 71 (A): H 7.152 7.152 7.205 -0.053 RESID 72 (P): HA 4.413 4.413 4.273 0.140 RESID 72 (P): C 176.342 176.342 175.691 0.651 RESID 72 (P): CA 63.119 63.119 63.726 -0.607 RESID 72 (P): CB 32.156 32.156 31.806 0.350 RESID 73 (V): N 121.078 121.078 123.478 -2.400 RESID 73 (V): HA 4.284 4.284 4.156 0.128 RESID 73 (V): C 177.864 177.864 177.316 0.548 RESID 73 (V): CA 63.277 63.277 60.378 2.899 RESID 73 (V): CB 32.724 32.724 34.082 -1.358 RESID 73 (V): H 8.328 8.328 8.242 0.086 RESID 74 (G): N 114.118 114.118 112.074 2.044 RESID 74 (G): C 173.963 173.963 173.414 0.549 RESID 74 (G): CA 44.785 44.785 44.868 -0.083 RESID 74 (G): H 8.781 8.781 8.777 0.004 RESID 75 (G): N 107.324 107.324 109.219 -1.895 RESID 75 (G): C 173.460 173.460 172.458 1.002 RESID 75 (G): CA 43.748 43.748 44.901 -1.153 RESID 75 (G): H 7.278 7.278 7.946 -0.668 RESID 76 (N): N 119.682 119.682 122.277 -2.595 RESID 76 (N): HA 5.422 5.422 4.896 0.526 RESID 76 (N): C 175.760 175.760 174.024 1.736 RESID 76 (N): CA 52.277 52.277 52.883 -0.606 RESID 76 (N): CB 39.213 39.213 41.587 -2.374 RESID 76 (N): H 8.797 8.797 8.566 0.231 RESID 77 (L): N 129.545 129.545 127.180 2.365 RESID 77 (L): HA 4.871 4.871 5.006 -0.135 RESID 77 (L): C 174.374 174.374 174.364 0.010 RESID 77 (L): CA 52.214 52.214 51.292 0.922 RESID 77 (L): CB 43.071 43.071 43.825 -0.754 RESID 77 (L): H 10.083 10.083 9.017 1.066 RESID 78 (P): HA 4.329 4.329 4.496 -0.167 RESID 78 (P): C 177.553 177.553 176.065 1.488 RESID 78 (P): CA 62.581 62.581 62.099 0.482 RESID 78 (P): CB 32.721 32.721 32.655 0.066 RESID 79 (A): N 125.294 125.294 121.813 3.481 RESID 79 (A): HA 4.260 4.260 4.043 0.217 RESID 79 (A): C 179.984 179.984 178.134 1.850 RESID 79 (A): CA 53.178 53.178 52.783 0.395 RESID 79 (A): CB 18.246 18.246 18.476 -0.230 RESID 79 (A): H 8.585 8.585 8.236 0.349 RESID 80 (G): N 110.970 110.970 111.654 -0.684 RESID 80 (G): C 173.499 173.499 174.025 -0.526 RESID 80 (G): CA 45.954 45.954 44.648 1.306 RESID 80 (G): H 8.004 8.004 8.232 -0.228 RESID 81 (A): N 122.249 122.249 123.841 -1.592 RESID 81 (A): HA 4.251 4.251 4.353 -0.102 RESID 81 (A): C 175.709 175.709 176.135 -0.426 RESID 81 (A): CA 52.765 52.765 52.745 0.020 RESID 81 (A): CB 20.853 20.853 19.433 1.420 RESID 81 (A): H 7.363 7.363 7.383 -0.020 RESID 82 (T): N 114.980 114.980 120.095 -5.115 RESID 82 (T): HA 5.171 5.171 5.007 0.164 RESID 82 (T): C 174.618 174.618 173.806 0.812 RESID 82 (T): CA 62.118 62.118 62.207 -0.089 RESID 82 (T): CB 70.555 70.555 69.221 1.334 RESID 82 (T): H 8.181 8.181 8.288 -0.107 RESID 83 (I): N 127.480 127.480 129.043 -1.563 RESID 83 (I): HA 4.404 4.404 4.375 0.029 RESID 83 (I): C 173.926 173.926 174.051 -0.125 RESID 83 (I): CA 58.339 58.339 58.520 -0.181 RESID 83 (I): CB 42.228 42.228 40.508 1.720 RESID 83 (I): H 9.627 9.627 9.228 0.399 RESID 84 (V): N 128.246 128.246 127.987 0.259 RESID 84 (V): HA 4.673 4.673 4.397 0.276 RESID 84 (V): C 175.501 175.501 174.740 0.761 RESID 84 (V): CA 62.135 62.135 60.361 1.774 RESID 84 (V): CB 31.656 31.656 33.676 -2.020 RESID 84 (V): H 8.059 8.059 8.408 -0.349 RESID 85 (Y): N 126.862 126.862 124.904 1.958 RESID 85 (Y): HA 5.425 5.425 4.953 0.472 RESID 85 (Y): C 174.273 174.273 174.109 0.164 RESID 85 (Y): CA 55.811 55.811 56.124 -0.313 RESID 85 (Y): CB 42.276 42.276 41.023 1.253 RESID 85 (Y): H 8.840 8.840 8.614 0.226 RESID 86 (D): N 115.086 115.086 117.218 -2.132 RESID 86 (D): HA 5.468 5.468 4.938 0.530 RESID 86 (D): C 177.943 177.943 175.884 2.059 RESID 86 (D): CA 54.203 54.203 53.945 0.258 RESID 86 (D): CB 43.575 43.575 43.210 0.365 RESID 86 (D): H 8.843 8.843 8.777 0.066 RESID 87 (E): N 124.208 124.208 121.101 3.107 RESID 87 (E): HA 5.115 5.115 5.178 -0.063 RESID 87 (E): C 173.613 173.613 174.370 -0.757 RESID 87 (E): CA 55.772 55.772 55.428 0.344 RESID 87 (E): CB 35.507 35.507 32.882 2.625 RESID 87 (E): H 8.121 8.121 7.803 0.318 RESID 88 (V): N 121.754 121.754 126.721 -4.967 RESID 88 (V): HA 5.714 5.714 4.994 0.720 RESID 88 (V): C 175.480 175.480 174.699 0.781 RESID 88 (V): CA 59.770 59.770 60.627 -0.857 RESID 88 (V): CB 35.644 35.644 34.772 0.872 RESID 88 (V): H 8.822 8.822 9.211 -0.389 RESID 89 (C): N 118.234 118.234 124.926 -6.692 RESID 89 (C): HA 6.299 6.299 6.147 0.152 RESID 89 (C): C 174.126 174.126 173.457 0.669 RESID 89 (C): CA 56.085 56.085 55.736 0.349 RESID 89 (C): CB 33.104 33.104 31.806 1.298 RESID 89 (C): H 9.404 9.404 9.633 -0.229 RESID 90 (I): N 122.085 122.085 122.488 -0.403 RESID 90 (I): HA 5.233 5.233 4.560 0.673 RESID 90 (I): C 176.210 176.210 174.504 1.706 RESID 90 (I): CA 61.559 61.559 60.901 0.658 RESID 90 (I): CB 41.489 41.489 39.234 2.255 RESID 90 (I): H 9.773 9.773 9.260 0.513 RESID 91 (Q): N 125.884 125.884 127.344 -1.460 RESID 91 (Q): HA 4.619 4.619 4.872 -0.253 RESID 91 (Q): C 176.019 176.019 174.447 1.572 RESID 91 (Q): CA 55.222 55.222 53.238 1.984 RESID 91 (Q): CB 31.193 31.193 33.140 -1.947 RESID 91 (Q): H 8.910 8.910 8.448 0.462 RESID 92 (A): N 131.300 131.300 128.416 2.884 RESID 92 (A): HA 4.524 4.524 4.153 0.371 RESID 92 (A): C 178.514 178.514 177.180 1.334 RESID 92 (A): CA 53.466 53.466 54.120 -0.654 RESID 92 (A): CB 18.269 18.269 18.258 0.011 RESID 92 (A): H 9.888 9.888 8.863 1.025 RESID 93 (G): N 107.622 107.622 112.026 -4.404 RESID 93 (G): C 174.796 174.796 173.464 1.332 RESID 93 (G): CA 46.470 46.470 44.906 1.564 RESID 93 (G): H 9.675 9.675 8.539 1.136 RESID 94 (H): N 118.233 118.233 119.036 -0.803 RESID 94 (H): HA 4.826 4.826 4.953 -0.127 RESID 94 (H): C 173.575 173.575 172.379 1.196 RESID 94 (H): CA 56.220 56.220 55.812 0.408 RESID 94 (H): CB 31.733 31.733 33.937 -2.204 RESID 94 (H): H 8.337 8.337 8.322 0.015 RESID 95 (I): N 118.964 118.964 121.772 -2.808 RESID 95 (I): HA 5.211 5.211 4.634 0.577 RESID 95 (I): C 174.555 174.555 173.824 0.731 RESID 95 (I): CA 60.982 60.982 59.709 1.273 RESID 95 (I): CB 38.783 38.783 39.579 -0.796 RESID 95 (I): H 8.116 8.116 7.709 0.407 RESID 96 (W): N 127.092 127.092 129.357 -2.265 RESID 96 (W): HA 5.477 5.477 5.477 0.000 RESID 96 (W): C 176.216 176.216 177.039 -0.823 RESID 96 (W): CA 54.243 54.243 55.209 -0.966 RESID 96 (W): CB 31.768 31.768 31.137 0.631 RESID 96 (W): H 9.869 9.869 9.136 0.733 RESID 97 (I): N 113.283 113.283 119.448 -6.165 RESID 97 (I): HA 5.472 5.472 5.142 0.330 RESID 97 (I): C 175.278 175.278 175.456 -0.178 RESID 97 (I): CA 59.184 59.184 59.307 -0.123 RESID 97 (I): CB 39.649 39.649 39.333 0.316 RESID 97 (I): H 8.893 8.893 9.191 -0.298 RESID 98 (G): N 109.684 109.684 113.181 -3.497 RESID 98 (G): C 172.048 172.048 172.473 -0.425 RESID 98 (G): CA 45.120 45.120 43.737 1.383 RESID 98 (G): H 9.043 9.043 8.951 0.092 RESID 99 (Y): N 117.809 117.809 121.250 -3.441 RESID 99 (Y): HA 4.908 4.908 4.969 -0.061 RESID 99 (Y): C 172.626 172.626 173.176 -0.550 RESID 99 (Y): CA 56.259 56.259 55.486 0.773 RESID 99 (Y): CB 40.147 40.147 40.214 -0.067 RESID 99 (Y): H 8.434 8.434 8.041 0.393 RESID 100 (N): N 117.139 117.139 119.149 -2.010 RESID 100 (N): HA 5.286 5.286 5.295 -0.009 RESID 100 (N): C 175.315 175.315 173.987 1.328 RESID 100 (N): CA 51.986 51.986 52.010 -0.023 RESID 100 (N): CB 39.375 39.375 41.072 -1.697 RESID 100 (N): H 8.844 8.844 8.567 0.277 RESID 101 (A): N 126.218 126.218 123.647 2.571 RESID 101 (A): HA 4.637 4.637 4.816 -0.179 RESID 101 (A): C 179.095 179.095 178.833 0.262 RESID 101 (A): CA 51.212 51.212 50.108 1.103 RESID 101 (A): CB 20.642 20.642 21.193 -0.551 RESID 101 (A): H 8.870 8.870 8.775 0.095 RESID 102 (Y): N 121.067 121.067 119.208 1.859 RESID 102 (Y): HA 4.339 4.339 4.292 0.047 RESID 102 (Y): C 175.986 175.986 175.750 0.236 RESID 102 (Y): CA 60.144 60.144 60.666 -0.522 RESID 102 (Y): CB 37.653 37.653 37.709 -0.056 RESID 102 (Y): H 8.720 8.720 8.783 -0.063 RESID 103 (N): N 115.289 115.289 117.604 -2.315 RESID 103 (N): HA 4.412 4.412 4.721 -0.309 RESID 103 (N): C 175.963 175.963 175.119 0.844 RESID 103 (N): CA 52.246 52.246 52.501 -0.255 RESID 103 (N): CB 37.245 37.245 38.681 -1.436 RESID 103 (N): H 7.490 7.490 7.679 -0.189 RESID 104 (G): N 107.204 107.204 106.716 0.488 RESID 104 (G): C 174.620 174.620 173.707 0.913 RESID 104 (G): CA 45.128 45.128 45.336 -0.208 RESID 104 (G): H 8.020 8.020 8.168 -0.148 RESID 105 (N): N 118.581 118.581 118.432 0.149 RESID 105 (N): HA 4.576 4.576 4.599 -0.023 RESID 105 (N): C 173.805 173.805 174.198 -0.393 RESID 105 (N): CA 53.030 53.030 53.224 -0.194 RESID 105 (N): CB 38.984 38.984 39.278 -0.294 RESID 105 (N): H 7.703 7.703 7.642 0.061 RESID 106 (R): N 123.191 123.191 124.467 -1.276 RESID 106 (R): HA 4.564 4.564 4.452 0.112 RESID 106 (R): C 174.360 174.360 174.870 -0.510 RESID 106 (R): CA 54.662 54.662 55.613 -0.951 RESID 106 (R): CB 30.607 30.607 29.970 0.637 RESID 106 (R): H 8.635 8.635 8.656 -0.021 RESID 107 (V): N 128.482 128.482 126.500 1.982 RESID 107 (V): HA 4.553 4.553 4.587 -0.034 RESID 107 (V): C 172.290 172.290 173.732 -1.442 RESID 107 (V): CA 60.684 60.684 60.668 0.016 RESID 107 (V): CB 34.477 34.477 34.086 0.392 RESID 107 (V): H 8.668 8.668 8.260 0.408 RESID 108 (Y): N 119.055 119.055 124.780 -5.725 RESID 108 (Y): HA 5.493 5.493 5.547 -0.054 RESID 108 (Y): C 175.215 175.215 175.151 0.064 RESID 108 (Y): CA 56.572 56.572 56.278 0.294 RESID 108 (Y): CB 42.435 42.435 41.638 0.797 RESID 108 (Y): H 8.944 8.944 9.058 -0.114 RESID 109 (C): N 124.377 124.377 122.518 1.859 RESID 109 (C): HA 5.445 5.445 5.196 0.249 RESID 109 (C): C 171.899 171.899 173.728 -1.829 RESID 109 (C): CA 54.165 54.165 55.341 -1.176 RESID 109 (C): CB 29.803 29.803 31.431 -1.629 RESID 109 (C): H 9.675 9.675 8.767 0.908 RESID 110 (P): HA 4.179 4.179 3.363 0.816 RESID 110 (P): C 175.490 175.490 177.306 -1.816 RESID 110 (P): CA 62.598 62.598 64.124 -1.526 RESID 110 (P): CB 29.456 29.456 30.963 -1.507 RESID 111 (V): N 109.293 109.293 110.831 -1.538 RESID 111 (V): HA 4.409 4.409 3.360 1.049 RESID 111 (V): C 173.598 173.598 173.989 -0.391 RESID 111 (V): CA 61.093 61.093 64.861 -3.768 RESID 111 (V): CB 33.521 33.521 29.961 3.560 RESID 111 (V): H 8.382 8.382 7.423 0.959 RESID 112 (R): N 110.825 110.825 116.494 -5.669 RESID 112 (R): HA 3.158 3.158 4.695 -1.537 RESID 112 (R): C 175.480 175.480 174.970 0.510 RESID 112 (R): CA 54.449 54.449 53.654 0.795 RESID 112 (R): CB 32.146 32.146 33.478 -1.332 RESID 112 (R): H 6.735 6.735 7.959 -1.224 RESID 113 (T): N 111.002 111.002 120.035 -9.033 RESID 113 (T): HA 4.238 4.238 4.031 0.207 RESID 113 (T): C 174.123 174.123 173.501 0.622 RESID 113 (T): CA 62.468 62.468 64.617 -2.149 RESID 113 (T): CB 70.502 70.502 69.188 1.314 RESID 113 (T): H 8.898 8.898 8.118 0.780 RESID 114 (C): N 119.522 119.522 124.789 -5.267 RESID 114 (C): HA 4.515 4.515 5.478 -0.963 RESID 114 (C): C 172.669 172.669 173.076 -0.407 RESID 114 (C): CA 59.617 59.617 57.284 2.333 RESID 114 (C): CB 29.545 29.545 31.738 -2.193 RESID 114 (C): H 7.936 7.936 8.124 -0.188 RESID 115 (Q): N 129.342 129.342 121.157 8.185 RESID 115 (Q): HA 4.628 4.628 4.652 -0.024 RESID 115 (Q): C 175.456 175.456 174.722 0.734 RESID 115 (Q): CA 54.242 54.242 53.788 0.454 RESID 115 (Q): CB 31.176 31.176 32.388 -1.212 RESID 115 (Q): H 7.963 7.963 8.624 -0.661 RESID 116 (G): N 112.311 112.311 109.608 2.703 RESID 116 (G): C 171.907 171.907 172.003 -0.096 RESID 116 (G): CA 44.217 44.217 45.470 -1.253 RESID 116 (G): H 8.591 8.591 8.025 0.566 RESID 117 (V): N 110.113 110.113 119.318 -9.205 RESID 117 (V): HA 4.138 4.138 4.482 -0.344 RESID 117 (V): C 171.857 171.857 173.656 -1.799 RESID 117 (V): CA 57.957 57.957 59.260 -1.303 RESID 117 (V): CB 32.549 32.549 34.458 -1.909 RESID 117 (V): H 7.745 7.745 7.763 -0.018 RESID 118 (P): HA 4.496 4.496 3.978 0.518 RESID 118 (P): CA 61.490 61.490 62.340 -0.850 RESID 118 (P): CB 29.760 29.760 30.827 -1.067 RESID 119 (P): HA 4.376 4.376 3.834 0.542 RESID 119 (P): C 176.006 176.006 175.293 0.713 RESID 119 (P): CA 64.156 64.156 62.306 1.850 RESID 119 (P): CB 34.035 34.035 31.920 2.115 RESID 120 (N): N 124.472 124.472 120.291 4.181 RESID 120 (N): HA 4.904 4.904 4.703 0.201 RESID 120 (N): C 172.963 172.963 173.626 -0.663 RESID 120 (N): CA 53.115 53.115 51.914 1.201 RESID 120 (N): CB 39.227 39.227 39.323 -0.096 RESID 120 (N): H 8.414 8.414 7.985 0.429 RESID 121 (H): N 120.276 120.276 121.489 -1.213 RESID 121 (H): HA 4.427 4.427 4.987 -0.560 RESID 121 (H): C 174.788 174.788 173.829 0.959 RESID 121 (H): CA 55.700 55.700 53.693 2.007 RESID 121 (H): CB 30.708 30.708 31.220 -0.512 RESID 121 (H): H 8.591 8.591 8.075 0.516 RESID 122 (I): N 120.474 120.474 123.811 -3.337 RESID 122 (I): HA 4.345 4.345 4.553 -0.208 RESID 122 (I): C 174.718 174.718 174.018 0.700 RESID 122 (I): CA 58.130 58.130 56.642 1.488 RESID 122 (I): CB 39.770 39.770 37.606 2.164 RESID 122 (I): H 8.883 8.883 9.093 -0.210 RESID 123 (P): HA 4.496 4.496 4.943 -0.447 RESID 123 (P): C 177.104 177.104 176.247 0.857 RESID 123 (P): CA 62.607 62.607 62.005 0.601 RESID 123 (P): CB 32.529 32.529 33.058 -0.529 RESID 124 (G): N 111.030 111.030 109.430 1.600 RESID 124 (G): C 173.906 173.906 173.240 0.666 RESID 124 (G): CA 43.117 43.117 45.025 -1.908 RESID 124 (G): H 8.553 8.553 8.474 0.079 RESID 125 (V): N 121.916 121.916 122.641 -0.725 RESID 125 (V): HA 3.920 3.920 4.021 -0.101 RESID 125 (V): C 176.148 176.148 174.760 1.388 RESID 125 (V): CA 63.638 63.638 61.581 2.057 RESID 125 (V): CB 32.118 32.118 31.751 0.367 RESID 125 (V): H 8.493 8.493 8.116 0.377 RESID 126 (A): N 127.872 127.872 129.808 -1.936 RESID 126 (A): HA 4.490 4.490 4.482 0.008 RESID 126 (A): C 179.447 179.447 177.039 2.408 RESID 126 (A): CA 52.669 52.669 50.810 1.859 RESID 126 (A): CB 20.628 20.628 20.922 -0.294 RESID 126 (A): H 8.835 8.835 8.404 0.431 RESID 127 (W): N 121.928 121.928 121.517 0.411 RESID 127 (W): HA 5.113 5.113 4.914 0.199 RESID 127 (W): C 174.684 174.684 175.610 -0.926 RESID 127 (W): CA 55.629 55.629 56.256 -0.627 RESID 127 (W): CB 28.154 28.154 30.631 -2.477 RESID 127 (W): H 8.555 8.555 8.873 -0.318 RESID 128 (G): N 103.981 103.981 105.757 -1.776 RESID 128 (G): C 171.694 171.694 172.339 -0.645 RESID 128 (G): CA 45.689 45.689 44.797 0.892 RESID 128 (G): H 7.280 7.280 7.662 -0.382 RESID 129 (V): N 119.078 119.078 120.664 -1.586 RESID 129 (V): HA 4.343 4.343 4.446 -0.103 RESID 129 (V): C 173.255 173.255 174.959 -1.704 RESID 129 (V): CA 60.661 60.661 61.072 -0.411 RESID 129 (V): CB 35.551 35.551 34.143 1.408 RESID 129 (V): H 8.274 8.274 8.382 -0.108 RESID 130 (F): N 122.633 122.633 126.464 -3.831 RESID 130 (F): HA 5.544 5.544 5.310 0.234 RESID 130 (F): C 175.771 175.771 175.776 -0.005 RESID 130 (F): CA 57.176 57.176 58.121 -0.945 RESID 130 (F): CB 40.670 40.670 40.596 0.074 RESID 130 (F): H 8.464 8.464 8.874 -0.410 N HA C CA CB H RESID 3 (A): 2.886 0.035 0.461 0.209 0.109 0.423 RESID 4 (K): -1.016 0.058 1.704 0.510 1.625 0.299 RESID 5 (N): -0.987 0.001 1.514 -0.157 -1.421 1.037 RESID 6 (Y): -1.292 -0.324 -0.636 0.407 -2.664 -0.618 RESID 7 (M): -1.795 -0.012 -0.464 -1.067 0.073 -0.551 RESID 8 (D): 2.180 0.103 1.393 -0.299 0.329 -0.179 RESID 9 (K): -1.210 -0.263 0.794 0.790 0.017 0.029 RESID 10 (G): -1.361 ----- -0.423 -0.165 ----- 0.134 RESID 11 (T): -4.663 -0.077 0.153 -0.615 1.050 0.240 RESID 12 (S): -4.054 0.149 0.327 -1.360 0.297 -0.111 RESID 13 (S): 2.574 -0.101 1.356 1.139 -2.149 0.526 RESID 14 (S): -1.800 -0.082 0.344 0.615 0.673 0.049 RESID 15 (T): 2.003 0.329 0.706 -0.833 1.273 -0.715 RESID 16 (V): 1.216 0.009 0.039 0.577 1.377 0.217 RESID 17 (V): 1.636 -0.131 0.278 -0.248 0.141 0.045 RESID 18 (K): 5.691 -0.084 1.054 0.478 -2.242 1.029 RESID 19 (D): 0.504 -0.056 0.087 0.768 0.464 -0.227 RESID 20 (G): 1.383 ----- 0.834 0.808 ----- -0.152 RESID 21 (K): 1.309 -0.204 1.356 2.571 -1.810 0.283 RESID 22 (T): -2.052 0.017 0.729 -1.914 1.740 -0.240 RESID 24 (S): ----- -0.013 -0.156 -1.156 -0.008 ----- RESID 25 (A): 0.960 0.185 -0.711 -1.408 0.202 0.816 RESID 26 (S): -0.413 -0.044 -0.111 -0.320 1.335 0.333 RESID 27 (T): -0.793 -0.059 -0.824 0.278 1.222 0.203 RESID 28 (P): ----- -0.310 0.564 0.459 1.563 ----- RESID 29 (A): -2.998 0.040 0.758 -0.480 -0.581 -0.025 RESID 30 (T): 3.509 -0.075 0.596 0.164 0.424 0.867 RESID 31 (R): 5.635 0.476 -1.219 -4.244 3.549 -0.239 RESID 32 (P): ----- -0.161 0.304 -0.016 1.615 ----- RESID 33 (V): 4.789 0.129 0.140 -0.843 1.726 0.837 RESID 34 (T): 4.161 0.175 -1.569 -2.302 0.464 0.610 RESID 35 (G): 0.050 ----- -1.745 -1.253 ----- 0.558 RESID 36 (S): -3.098 0.016 -0.448 -0.620 0.301 0.214 RESID 37 (W): -1.030 -0.308 1.391 0.679 1.061 0.206 RESID 38 (K): -0.739 -0.147 -2.173 1.909 0.474 -0.171 RESID 39 (K): -5.485 0.964 1.646 -1.706 1.386 -0.088 RESID 40 (N): -1.033 0.164 1.113 -1.466 -1.799 -0.368 RESID 41 (Q): -4.366 0.168 0.220 -0.846 -0.201 0.001 RESID 42 (Y): 2.288 0.003 -0.171 -0.249 0.924 0.187 RESID 43 (G): -2.043 ----- -1.100 -0.380 ----- 0.013 RESID 44 (T): 3.218 -0.516 0.108 -0.392 -0.418 0.568 RESID 45 (W): 0.749 0.490 -0.091 0.102 0.788 -0.789 RESID 46 (Y): 2.299 0.368 -0.154 1.034 2.262 0.996 RESID 47 (K): 0.018 -0.304 -1.702 1.401 -0.773 -0.346 RESID 48 (P): ----- -0.246 0.569 -0.158 0.211 ----- RESID 49 (E): 1.730 -0.469 -3.407 1.847 0.476 -0.833 RESID 50 (N): -2.563 -0.312 -0.194 -0.739 0.046 -0.481 RESID 51 (A): -2.353 -0.136 -1.576 -0.017 -2.385 -0.836 RESID 52 (T): -1.128 0.156 -0.021 0.249 0.383 0.093 RESID 53 (F): 2.029 0.055 0.069 -0.610 0.093 0.189 RESID 54 (V): -0.588 -0.014 1.764 -0.261 -0.806 -0.240 RESID 55 (N): 0.040 0.039 1.608 -0.085 -1.155 0.719 RESID 56 (G): 2.484 ----- -0.832 -1.052 ----- 0.060 RESID 57 (N): -3.953 -0.125 -0.886 0.124 -0.769 -0.112 RESID 58 (Q): 0.977 0.276 -0.395 -0.320 0.530 0.078 RESID 59 (P): ----- 0.395 0.550 -0.553 0.473 ----- RESID 60 (I): -4.627 0.122 -0.179 0.321 2.251 -0.492 RESID 61 (V): -0.793 -0.015 0.437 2.253 -1.082 -0.105 RESID 62 (T): -3.620 0.133 1.283 1.008 -0.562 -1.041 RESID 63 (R): -0.614 0.182 0.366 -0.654 0.576 0.391 RESID 64 (I): -2.200 0.142 1.811 -0.940 -0.033 0.329 RESID 65 (G): -0.899 ----- 0.419 1.546 ----- 0.171 RESID 66 (S): 0.147 -0.046 -1.388 0.788 -1.552 -0.216 RESID 67 (P): ----- -0.978 -3.940 -2.099 -5.019 ----- RESID 68 (F): -5.670 0.018 0.838 -1.372 1.395 -0.433 RESID 69 (L): -2.403 -0.223 -0.792 -1.004 -1.235 -0.633 RESID 70 (N): -4.164 -0.023 1.469 -0.788 -0.716 -0.631 RESID 71 (A): -0.439 -0.011 -1.195 1.198 -0.563 -0.053 RESID 72 (P): ----- 0.140 0.651 -0.607 0.350 ----- RESID 73 (V): -2.400 0.128 0.548 2.899 -1.358 0.086 RESID 74 (G): 2.044 ----- 0.549 -0.083 ----- 0.004 RESID 75 (G): -1.895 ----- 1.002 -1.153 ----- -0.668 RESID 76 (N): -2.595 0.526 1.736 -0.606 -2.374 0.231 RESID 77 (L): 2.365 -0.135 0.010 0.922 -0.754 1.066 RESID 78 (P): ----- -0.167 1.488 0.482 0.066 ----- RESID 79 (A): 3.481 0.217 1.850 0.395 -0.230 0.349 RESID 80 (G): -0.684 ----- -0.526 1.306 ----- -0.228 RESID 81 (A): -1.592 -0.102 -0.426 0.020 1.420 -0.020 RESID 82 (T): -5.115 0.164 0.812 -0.089 1.334 -0.107 RESID 83 (I): -1.563 0.029 -0.125 -0.181 1.720 0.399 RESID 84 (V): 0.259 0.276 0.761 1.774 -2.020 -0.349 RESID 85 (Y): 1.958 0.472 0.164 -0.313 1.253 0.226 RESID 86 (D): -2.132 0.530 2.059 0.258 0.365 0.066 RESID 87 (E): 3.107 -0.063 -0.757 0.344 2.625 0.318 RESID 88 (V): -4.967 0.720 0.781 -0.857 0.872 -0.389 RESID 89 (C): -6.692 0.152 0.669 0.349 1.298 -0.229 RESID 90 (I): -0.403 0.673 1.706 0.658 2.255 0.513 RESID 91 (Q): -1.460 -0.253 1.572 1.984 -1.947 0.462 RESID 92 (A): 2.884 0.371 1.334 -0.654 0.011 1.025 RESID 93 (G): -4.404 ----- 1.332 1.564 ----- 1.136 RESID 94 (H): -0.803 -0.127 1.196 0.408 -2.204 0.015 RESID 95 (I): -2.808 0.577 0.731 1.273 -0.796 0.407 RESID 96 (W): -2.265 0.000 -0.823 -0.966 0.631 0.733 RESID 97 (I): -6.165 0.330 -0.178 -0.123 0.316 -0.298 RESID 98 (G): -3.497 ----- -0.425 1.383 ----- 0.092 RESID 99 (Y): -3.441 -0.061 -0.550 0.773 -0.067 0.393 RESID 100 (N): -2.010 -0.009 1.328 -0.023 -1.697 0.277 RESID 101 (A): 2.571 -0.179 0.262 1.103 -0.551 0.095 RESID 102 (Y): 1.859 0.047 0.236 -0.522 -0.056 -0.063 RESID 103 (N): -2.315 -0.309 0.844 -0.255 -1.436 -0.189 RESID 104 (G): 0.488 ----- 0.913 -0.208 ----- -0.148 RESID 105 (N): 0.149 -0.023 -0.393 -0.194 -0.294 0.061 RESID 106 (R): -1.276 0.112 -0.510 -0.951 0.637 -0.021 RESID 107 (V): 1.982 -0.034 -1.442 0.016 0.392 0.408 RESID 108 (Y): -5.725 -0.054 0.064 0.294 0.797 -0.114 RESID 109 (C): 1.859 0.249 -1.829 -1.176 -1.629 0.908 RESID 110 (P): ----- 0.816 -1.816 -1.526 -1.507 ----- RESID 111 (V): -1.538 1.049 -0.391 -3.768 3.560 0.959 RESID 112 (R): -5.669 -1.537 0.510 0.795 -1.332 -1.224 RESID 113 (T): -9.033 0.207 0.622 -2.149 1.314 0.780 RESID 114 (C): -5.267 -0.963 -0.407 2.333 -2.193 -0.188 RESID 115 (Q): 8.185 -0.024 0.734 0.454 -1.212 -0.661 RESID 116 (G): 2.703 ----- -0.096 -1.253 ----- 0.566 RESID 117 (V): -9.205 -0.344 -1.799 -1.303 -1.909 -0.018 RESID 118 (P): ----- 0.518 ----- -0.850 -1.067 ----- RESID 119 (P): ----- 0.542 0.713 1.850 2.115 ----- RESID 120 (N): 4.181 0.201 -0.663 1.201 -0.096 0.429 RESID 121 (H): -1.213 -0.560 0.959 2.007 -0.512 0.516 RESID 122 (I): -3.337 -0.208 0.700 1.488 2.164 -0.210 RESID 123 (P): ----- -0.447 0.857 0.601 -0.529 ----- RESID 124 (G): 1.600 ----- 0.666 -1.908 ----- 0.079 RESID 125 (V): -0.725 -0.101 1.388 2.057 0.367 0.377 RESID 126 (A): -1.936 0.008 2.408 1.859 -0.294 0.431 RESID 127 (W): 0.411 0.199 -0.926 -0.627 -2.477 -0.318 RESID 128 (G): -1.776 ----- -0.645 0.892 ----- -0.382 RESID 129 (V): -1.586 -0.103 -1.704 -0.411 1.408 -0.108 RESID 130 (F): -3.831 0.234 -0.005 -0.945 0.074 -0.410 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 115 Average Difference: 0.791 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 143 Average Difference: -0.040 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 127 Average Difference: -0.153 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 128 Average Difference: 0.010 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 113 Average Difference: -0.021 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 115 Average Difference: -0.077 +/- 0.481 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.590 0.176 RESID 2 (N): C 174.930 174.930 174.923 0.007 RESID 2 (N): CA 53.209 53.209 54.321 -1.111 RESID 2 (N): CB 39.213 39.213 38.941 0.272 RESID 3 (A): N 124.643 124.643 123.235 1.408 RESID 3 (A): HA 4.264 4.264 4.420 -0.156 RESID 3 (A): C 177.790 177.790 176.710 1.080 RESID 3 (A): CA 52.837 52.837 51.582 1.255 RESID 3 (A): CB 19.240 19.240 19.640 -0.400 RESID 3 (A): H 8.386 8.386 7.728 0.658 RESID 4 (K): N 120.203 120.203 120.791 -0.588 RESID 4 (K): HA 4.223 4.223 4.143 0.080 RESID 4 (K): C 176.230 176.230 174.615 1.615 RESID 4 (K): CA 56.534 56.534 56.877 -0.343 RESID 4 (K): CB 32.811 32.811 32.247 0.564 RESID 4 (K): H 8.300 8.300 8.607 -0.307 RESID 5 (N): N 119.229 119.229 115.446 3.783 RESID 5 (N): HA 4.668 4.668 4.679 -0.011 RESID 5 (N): C 175.033 175.033 173.893 1.140 RESID 5 (N): CA 53.125 53.125 53.113 0.012 RESID 5 (N): CB 38.777 38.777 39.437 -0.660 RESID 5 (N): H 8.320 8.320 8.676 -0.356 RESID 6 (Y): N 120.593 120.593 120.621 -0.028 RESID 6 (Y): HA 4.510 4.510 4.626 -0.116 RESID 6 (Y): C 175.554 175.554 174.249 1.305 RESID 6 (Y): CA 58.213 58.213 57.843 0.370 RESID 6 (Y): CB 38.601 38.601 39.936 -1.335 RESID 6 (Y): H 8.087 8.087 7.632 0.455 RESID 7 (M): N 121.477 121.477 127.684 -6.207 RESID 7 (M): HA 4.391 4.391 4.683 -0.292 RESID 7 (M): C 175.609 175.609 175.806 -0.197 RESID 7 (M): CA 55.494 55.494 54.401 1.093 RESID 7 (M): CB 32.970 32.970 34.772 -1.802 RESID 7 (M): H 8.121 8.121 8.235 -0.114 RESID 8 (D): N 121.704 121.704 124.292 -2.588 RESID 8 (D): HA 4.555 4.555 4.334 0.221 RESID 8 (D): C 176.344 176.344 176.588 -0.244 RESID 8 (D): CA 54.471 54.471 55.800 -1.329 RESID 8 (D): CB 41.322 41.322 41.011 0.311 RESID 8 (D): H 8.189 8.189 8.631 -0.442 RESID 9 (K): N 122.168 122.168 120.500 1.668 RESID 9 (K): HA 4.307 4.307 4.321 -0.014 RESID 9 (K): C 177.267 177.267 176.033 1.234 RESID 9 (K): CA 56.622 56.622 56.075 0.547 RESID 9 (K): CB 32.765 32.765 31.947 0.818 RESID 9 (K): H 8.335 8.335 7.896 0.439 RESID 10 (G): N 109.505 109.505 111.728 -2.223 RESID 10 (G): C 174.568 174.568 173.544 1.024 RESID 10 (G): CA 45.583 45.583 45.372 0.211 RESID 10 (G): H 8.497 8.497 8.345 0.152 RESID 11 (T): N 113.312 113.312 115.780 -2.468 RESID 11 (T): HA 4.396 4.396 4.416 -0.020 RESID 11 (T): C 174.719 174.719 174.235 0.484 RESID 11 (T): CA 61.779 61.779 61.669 0.110 RESID 11 (T): CB 69.963 69.963 70.270 -0.307 RESID 11 (T): H 8.081 8.081 7.731 0.350 RESID 12 (S): N 118.272 118.272 124.175 -5.903 RESID 12 (S): HA 4.499 4.499 4.452 0.047 RESID 12 (S): C 174.766 174.766 174.197 0.569 RESID 12 (S): CA 58.432 58.432 58.739 -0.307 RESID 12 (S): CB 63.986 63.986 63.482 0.504 RESID 12 (S): H 8.413 8.413 8.581 -0.168 RESID 13 (S): N 118.106 118.106 122.717 -4.611 RESID 13 (S): HA 4.518 4.518 4.385 0.133 RESID 13 (S): C 174.674 174.674 174.912 -0.238 RESID 13 (S): CA 58.607 58.607 59.372 -0.765 RESID 13 (S): CB 63.869 63.869 62.653 1.216 RESID 13 (S): H 8.414 8.414 8.536 -0.122 RESID 14 (S): N 117.724 117.724 119.520 -1.796 RESID 14 (S): HA 4.535 4.535 4.151 0.384 RESID 14 (S): C 174.743 174.743 173.903 0.840 RESID 14 (S): CA 58.630 58.630 60.801 -2.171 RESID 14 (S): CB 63.798 63.798 62.458 1.340 RESID 14 (S): H 8.379 8.379 8.854 -0.475 RESID 15 (T): N 116.549 116.549 117.250 -0.701 RESID 15 (T): HA 4.336 4.336 4.253 0.083 RESID 15 (T): C 174.310 174.310 174.727 -0.417 RESID 15 (T): CA 62.161 62.161 63.588 -1.427 RESID 15 (T): CB 69.603 69.603 68.784 0.819 RESID 15 (T): H 8.195 8.195 7.427 0.768 RESID 16 (V): N 123.406 123.406 123.174 0.232 RESID 16 (V): HA 4.102 4.102 4.411 -0.309 RESID 16 (V): C 175.934 175.934 175.115 0.819 RESID 16 (V): CA 62.512 62.512 62.514 -0.002 RESID 16 (V): CB 32.738 32.738 33.020 -0.283 RESID 16 (V): H 8.121 8.121 8.670 -0.549 RESID 17 (V): N 125.445 125.445 118.286 7.159 RESID 17 (V): HA 4.085 4.085 4.538 -0.453 RESID 17 (V): C 176.102 176.102 174.626 1.476 RESID 17 (V): CA 62.279 62.279 60.751 1.528 RESID 17 (V): CB 32.677 32.677 34.069 -1.392 RESID 17 (V): H 8.293 8.293 7.638 0.655 RESID 18 (K): N 126.281 126.281 123.701 2.580 RESID 18 (K): HA 4.342 4.342 4.534 -0.192 RESID 18 (K): C 176.138 176.138 175.752 0.386 RESID 18 (K): CA 56.205 56.205 55.866 0.339 RESID 18 (K): CB 33.146 33.146 31.787 1.359 RESID 18 (K): H 8.478 8.478 8.466 0.012 RESID 19 (D): N 121.904 121.904 122.644 -0.740 RESID 19 (D): HA 4.564 4.564 4.509 0.055 RESID 19 (D): C 176.698 176.698 176.319 0.379 RESID 19 (D): CA 54.385 54.385 55.017 -0.632 RESID 19 (D): CB 41.223 41.223 41.326 -0.103 RESID 19 (D): H 8.379 8.379 8.216 0.163 RESID 20 (G): N 109.177 109.177 107.092 2.085 RESID 20 (G): C 174.374 174.374 173.917 0.457 RESID 20 (G): CA 45.638 45.638 44.372 1.266 RESID 20 (G): H 8.390 8.390 8.038 0.352 RESID 21 (K): N 120.814 120.814 122.766 -1.952 RESID 21 (K): HA 4.389 4.389 4.022 0.367 RESID 21 (K): C 177.041 177.041 175.577 1.464 RESID 21 (K): CA 56.576 56.576 56.868 -0.292 RESID 21 (K): CB 33.090 33.090 31.966 1.124 RESID 21 (K): H 8.229 8.229 8.720 -0.491 RESID 22 (T): N 115.105 115.105 114.402 0.703 RESID 22 (T): HA 4.393 4.393 4.513 -0.120 RESID 22 (T): C 174.607 174.607 175.152 -0.545 RESID 22 (T): CA 61.880 61.880 61.807 0.073 RESID 22 (T): CB 69.736 69.736 69.668 0.068 RESID 22 (T): H 8.237 8.237 8.263 -0.026 RESID 24 (S): HA 4.486 4.486 4.655 -0.169 RESID 24 (S): C 174.299 174.299 173.307 0.992 RESID 24 (S): CA 58.547 58.547 58.407 0.140 RESID 24 (S): CB 63.787 63.787 66.081 -2.294 RESID 25 (A): N 125.891 125.891 123.290 2.601 RESID 25 (A): HA 4.376 4.376 4.575 -0.199 RESID 25 (A): C 177.660 177.660 176.067 1.593 RESID 25 (A): CA 52.629 52.629 51.836 0.793 RESID 25 (A): CB 19.291 19.291 18.781 0.510 RESID 25 (A): H 8.328 8.328 7.551 0.777 RESID 26 (S): N 115.155 115.155 113.713 1.442 RESID 26 (S): HA 4.486 4.486 4.423 0.063 RESID 26 (S): C 174.291 174.291 174.628 -0.337 RESID 26 (S): CA 58.237 58.237 59.964 -1.727 RESID 26 (S): CB 63.917 63.917 63.342 0.576 RESID 26 (S): H 8.267 8.267 8.552 -0.285 RESID 27 (T): N 118.324 118.324 118.538 -0.214 RESID 27 (T): HA 4.627 4.627 4.770 -0.143 RESID 27 (T): C 172.782 172.782 173.245 -0.463 RESID 27 (T): CA 59.748 59.748 59.846 -0.098 RESID 27 (T): CB 69.702 69.702 69.851 -0.149 RESID 27 (T): H 8.164 8.164 7.600 0.564 RESID 28 (P): HA 4.403 4.403 4.517 -0.114 RESID 28 (P): C 176.630 176.630 176.441 0.189 RESID 28 (P): CA 63.250 63.250 62.959 0.291 RESID 28 (P): CB 32.165 32.165 32.670 -0.505 RESID 29 (A): N 124.263 124.263 120.297 3.966 RESID 29 (A): HA 4.349 4.349 4.072 0.277 RESID 29 (A): C 177.974 177.974 176.529 1.445 RESID 29 (A): CA 52.655 52.655 52.750 -0.095 RESID 29 (A): CB 19.277 19.277 17.748 1.529 RESID 29 (A): H 8.432 8.432 8.205 0.227 RESID 30 (T): N 113.368 113.368 109.426 3.942 RESID 30 (T): HA 4.281 4.281 3.942 0.339 RESID 30 (T): C 174.257 174.257 174.062 0.195 RESID 30 (T): CA 61.656 61.656 63.520 -1.864 RESID 30 (T): CB 69.801 69.801 67.715 2.087 RESID 30 (T): H 8.106 8.106 8.150 -0.044 RESID 31 (R): N 124.700 124.700 125.438 -0.738 RESID 31 (R): HA 4.650 4.650 4.622 0.028 RESID 31 (R): C 174.094 174.094 175.278 -1.184 RESID 31 (R): CA 54.051 54.051 56.481 -2.430 RESID 31 (R): CB 30.374 30.374 29.310 1.064 RESID 31 (R): H 8.318 8.318 8.343 -0.025 RESID 32 (P): HA 4.499 4.499 4.345 0.154 RESID 32 (P): C 177.065 177.065 176.559 0.506 RESID 32 (P): CA 63.060 63.060 63.671 -0.611 RESID 32 (P): CB 32.157 32.157 32.063 0.094 RESID 33 (V): N 120.890 120.890 118.338 2.552 RESID 33 (V): HA 4.208 4.208 3.930 0.278 RESID 33 (V): C 176.668 176.668 175.411 1.257 RESID 33 (V): CA 62.608 62.608 62.663 -0.054 RESID 33 (V): CB 32.747 32.747 30.559 2.188 RESID 33 (V): H 8.447 8.447 7.932 0.515 RESID 34 (T): N 116.709 116.709 113.813 2.896 RESID 34 (T): HA 4.377 4.377 4.666 -0.289 RESID 34 (T): C 174.791 174.791 174.747 0.044 RESID 34 (T): CA 61.700 61.700 61.234 0.466 RESID 34 (T): CB 69.697 69.697 68.216 1.481 RESID 34 (T): H 8.221 8.221 8.194 0.027 RESID 35 (G): N 111.182 111.182 112.689 -1.507 RESID 35 (G): C 173.940 173.940 175.548 -1.608 RESID 35 (G): CA 45.656 45.656 46.014 -0.358 RESID 35 (G): H 8.376 8.376 8.335 0.041 RESID 36 (S): N 116.779 116.779 115.194 1.585 RESID 36 (S): HA 4.456 4.456 4.412 0.044 RESID 36 (S): C 173.880 173.880 173.931 -0.051 RESID 36 (S): CA 58.255 58.255 58.867 -0.612 RESID 36 (S): CB 64.195 64.195 63.753 0.442 RESID 36 (S): H 8.456 8.456 8.463 -0.007 RESID 37 (W): N 121.744 121.744 121.279 0.465 RESID 37 (W): HA 4.528 4.528 4.870 -0.342 RESID 37 (W): C 176.500 176.500 175.589 0.911 RESID 37 (W): CA 58.090 58.090 57.486 0.604 RESID 37 (W): CB 31.007 31.007 30.236 0.771 RESID 37 (W): H 8.171 8.171 7.663 0.508 RESID 38 (K): N 123.158 123.158 123.472 -0.314 RESID 38 (K): HA 4.626 4.626 4.813 -0.187 RESID 38 (K): C 172.839 172.839 174.611 -1.772 RESID 38 (K): CA 55.156 55.156 53.353 1.803 RESID 38 (K): CB 36.656 36.656 36.343 0.313 RESID 38 (K): H 8.736 8.736 9.062 -0.326 RESID 39 (K): N 121.526 121.526 125.055 -3.529 RESID 39 (K): HA 4.740 4.740 4.011 0.729 RESID 39 (K): C 177.510 177.510 175.721 1.789 RESID 39 (K): CA 54.316 54.316 55.663 -1.347 RESID 39 (K): CB 33.357 33.357 33.008 0.349 RESID 39 (K): H 8.123 8.123 8.293 -0.170 RESID 40 (N): N 123.988 123.988 123.487 0.501 RESID 40 (N): HA 5.056 5.056 5.111 -0.055 RESID 40 (N): C 177.524 177.524 175.634 1.890 RESID 40 (N): CA 50.840 50.840 51.778 -0.938 RESID 40 (N): CB 39.156 39.156 41.410 -2.254 RESID 40 (N): H 8.583 8.583 8.847 -0.264 RESID 41 (Q): N 116.529 116.529 123.196 -6.667 RESID 41 (Q): HA 4.060 4.060 3.949 0.111 RESID 41 (Q): C 175.829 175.829 176.041 -0.212 RESID 41 (Q): CA 57.761 57.761 58.266 -0.505 RESID 41 (Q): CB 27.947 27.947 28.218 -0.271 RESID 41 (Q): H 8.856 8.856 8.833 0.023 RESID 42 (Y): N 119.255 119.255 115.950 3.305 RESID 42 (Y): HA 4.651 4.651 4.418 0.233 RESID 42 (Y): C 175.782 175.782 176.275 -0.493 RESID 42 (Y): CA 57.120 57.120 58.367 -1.247 RESID 42 (Y): CB 38.118 38.118 38.380 -0.262 RESID 42 (Y): H 7.604 7.604 7.441 0.163 RESID 43 (G): N 106.354 106.354 105.720 0.634 RESID 43 (G): C 173.297 173.297 174.395 -1.098 RESID 43 (G): CA 45.163 45.163 45.055 0.108 RESID 43 (G): H 7.993 7.993 7.911 0.082 RESID 44 (T): N 120.062 120.062 117.800 2.262 RESID 44 (T): HA 4.176 4.176 4.634 -0.458 RESID 44 (T): C 173.969 173.969 174.187 -0.218 RESID 44 (T): CA 62.132 62.132 64.178 -2.046 RESID 44 (T): CB 68.989 68.989 69.536 -0.547 RESID 44 (T): H 7.781 7.781 7.564 0.217 RESID 45 (W): N 129.666 129.666 124.611 5.055 RESID 45 (W): HA 5.676 5.676 5.259 0.417 RESID 45 (W): C 175.999 175.999 175.735 0.264 RESID 45 (W): CA 56.606 56.606 56.591 0.015 RESID 45 (W): CB 30.641 30.641 31.947 -1.306 RESID 45 (W): H 8.041 8.041 8.842 -0.801 RESID 46 (Y): N 122.938 122.938 116.977 5.961 RESID 46 (Y): HA 6.338 6.338 6.169 0.169 RESID 46 (Y): C 173.663 173.663 173.542 0.121 RESID 46 (Y): CA 56.307 56.307 55.585 0.722 RESID 46 (Y): CB 44.125 44.125 42.492 1.633 RESID 46 (Y): H 10.329 10.329 9.504 0.825 RESID 47 (K): N 118.986 118.986 118.150 0.836 RESID 47 (K): HA 4.771 4.771 5.087 -0.316 RESID 47 (K): C 172.462 172.462 173.934 -1.472 RESID 47 (K): CA 53.712 53.712 52.694 1.018 RESID 47 (K): CB 34.118 34.118 34.378 -0.260 RESID 47 (K): H 8.923 8.923 9.210 -0.287 RESID 48 (P): HA 4.802 4.802 4.831 -0.029 RESID 48 (P): C 176.747 176.747 176.066 0.681 RESID 48 (P): CA 62.665 62.665 63.112 -0.447 RESID 48 (P): CB 32.039 32.039 31.597 0.442 RESID 49 (E): N 125.285 125.285 124.492 0.793 RESID 49 (E): HA 3.988 3.988 4.405 -0.417 RESID 49 (E): C 170.927 170.927 174.416 -3.489 RESID 49 (E): CA 57.870 57.870 55.727 2.143 RESID 49 (E): CB 33.230 33.230 32.643 0.587 RESID 49 (E): H 7.771 7.771 8.565 -0.794 RESID 50 (N): N 122.328 122.328 122.463 -0.135 RESID 50 (N): HA 5.398 5.398 5.295 0.103 RESID 50 (N): C 173.648 173.648 174.337 -0.689 RESID 50 (N): CA 51.686 51.686 52.871 -1.185 RESID 50 (N): CB 39.646 39.646 39.684 -0.038 RESID 50 (N): H 8.148 8.148 8.615 -0.467 RESID 51 (A): N 126.527 126.527 125.223 1.304 RESID 51 (A): HA 4.453 4.453 4.440 0.013 RESID 51 (A): C 172.872 172.872 174.711 -1.839 RESID 51 (A): CA 51.597 51.597 51.481 0.116 RESID 51 (A): CB 19.670 19.670 22.359 -2.689 RESID 51 (A): H 7.085 7.085 7.667 -0.582 RESID 52 (T): N 112.831 112.831 116.400 -3.569 RESID 52 (T): HA 5.167 5.167 4.952 0.215 RESID 52 (T): C 172.852 172.852 173.174 -0.322 RESID 52 (T): CA 62.232 62.232 62.140 0.092 RESID 52 (T): CB 71.068 71.068 70.025 1.043 RESID 52 (T): H 8.036 8.036 8.848 -0.812 RESID 53 (F): N 127.883 127.883 128.895 -1.012 RESID 53 (F): HA 5.323 5.323 5.365 -0.042 RESID 53 (F): C 172.928 172.928 173.262 -0.334 RESID 53 (F): CA 55.275 55.275 55.560 -0.285 RESID 53 (F): CB 43.205 43.205 42.195 1.010 RESID 53 (F): H 9.714 9.714 9.500 0.214 RESID 54 (V): N 127.284 127.284 128.245 -0.961 RESID 54 (V): HA 4.320 4.320 4.510 -0.190 RESID 54 (V): C 175.842 175.842 174.541 1.301 RESID 54 (V): CA 60.152 60.152 59.812 0.340 RESID 54 (V): CB 31.738 31.738 32.209 -0.471 RESID 54 (V): H 8.583 8.583 8.837 -0.254 RESID 55 (N): N 125.723 125.723 126.010 -0.287 RESID 55 (N): HA 4.160 4.160 4.209 -0.049 RESID 55 (N): C 176.333 176.333 175.077 1.256 RESID 55 (N): CA 53.589 53.589 53.045 0.544 RESID 55 (N): CB 38.645 38.645 39.139 -0.494 RESID 55 (N): H 8.970 8.970 8.813 0.157 RESID 56 (G): N 114.389 114.389 114.460 -0.071 RESID 56 (G): C 173.882 173.882 173.426 0.456 RESID 56 (G): CA 44.676 44.676 44.764 -0.088 RESID 56 (G): H 8.360 8.360 8.514 -0.154 RESID 57 (N): N 115.511 115.511 118.557 -3.046 RESID 57 (N): HA 4.511 4.511 4.978 -0.467 RESID 57 (N): C 174.741 174.741 173.727 1.014 RESID 57 (N): CA 54.213 54.213 53.666 0.547 RESID 57 (N): CB 38.629 38.629 40.901 -2.272 RESID 57 (N): H 8.149 8.149 8.762 -0.613 RESID 58 (Q): N 118.128 118.128 118.923 -0.795 RESID 58 (Q): HA 4.960 4.960 4.769 0.191 RESID 58 (Q): C 172.603 172.603 173.053 -0.450 RESID 58 (Q): CA 52.633 52.633 53.346 -0.714 RESID 58 (Q): CB 30.568 30.568 29.364 1.204 RESID 58 (Q): H 7.702 7.702 7.813 -0.111 RESID 59 (P): HA 4.940 4.940 4.592 0.348 RESID 59 (P): C 176.506 176.506 176.166 0.340 RESID 59 (P): CA 62.256 62.256 62.847 -0.591 RESID 59 (P): CB 32.660 32.660 32.133 0.527 RESID 60 (I): N 120.974 120.974 124.023 -3.049 RESID 60 (I): HA 4.274 4.274 4.144 0.130 RESID 60 (I): C 175.190 175.190 175.455 -0.265 RESID 60 (I): CA 60.687 60.687 58.780 1.907 RESID 60 (I): CB 42.745 42.745 40.172 2.573 RESID 60 (I): H 8.126 8.126 8.800 -0.674 RESID 61 (V): N 128.224 128.224 128.165 0.059 RESID 61 (V): HA 4.113 4.113 4.640 -0.527 RESID 61 (V): C 175.973 175.973 175.688 0.285 RESID 61 (V): CA 64.276 64.276 60.474 3.802 RESID 61 (V): CB 31.930 31.930 32.504 -0.574 RESID 61 (V): H 8.421 8.421 8.497 -0.076 RESID 62 (T): N 118.454 118.454 123.075 -4.621 RESID 62 (T): HA 5.021 5.021 4.865 0.156 RESID 62 (T): C 174.936 174.936 174.192 0.744 RESID 62 (T): CA 61.286 61.286 60.616 0.670 RESID 62 (T): CB 71.133 71.133 70.857 0.276 RESID 62 (T): H 7.989 7.989 9.071 -1.082 RESID 63 (R): N 118.225 118.225 120.625 -2.400 RESID 63 (R): HA 5.429 5.429 5.406 0.023 RESID 63 (R): C 175.607 175.607 175.419 0.188 RESID 63 (R): CA 52.647 52.647 53.267 -0.620 RESID 63 (R): CB 33.603 33.603 32.599 1.004 RESID 63 (R): H 9.336 9.336 9.002 0.334 RESID 64 (I): N 119.746 119.746 122.026 -2.280 RESID 64 (I): HA 4.465 4.465 4.337 0.128 RESID 64 (I): C 179.206 179.206 177.506 1.700 RESID 64 (I): CA 60.189 60.189 60.544 -0.355 RESID 64 (I): CB 38.248 38.248 38.151 0.097 RESID 64 (I): H 8.741 8.741 7.996 0.745 RESID 65 (G): N 116.059 116.059 116.959 -0.900 RESID 65 (G): C 174.185 174.185 173.374 0.811 RESID 65 (G): CA 47.671 47.671 45.949 1.722 RESID 65 (G): H 9.316 9.316 9.276 0.040 RESID 66 (S): N 114.840 114.840 114.697 0.143 RESID 66 (S): HA 4.160 4.160 4.057 0.103 RESID 66 (S): C 170.281 170.281 171.367 -1.086 RESID 66 (S): CA 56.207 56.207 55.686 0.521 RESID 66 (S): CB 63.737 63.737 65.672 -1.935 RESID 66 (S): H 7.412 7.412 7.620 -0.208 RESID 67 (P): HA 2.639 2.639 3.729 -1.090 RESID 67 (P): C 170.030 170.030 174.056 -4.026 RESID 67 (P): CA 59.670 59.670 61.364 -1.694 RESID 67 (P): CB 25.910 25.910 30.992 -5.082 RESID 68 (F): N 111.778 111.778 118.519 -6.741 RESID 68 (F): HA 4.493 4.493 4.379 0.114 RESID 68 (F): C 177.055 177.055 174.902 2.153 RESID 68 (F): CA 55.628 55.628 56.776 -1.148 RESID 68 (F): CB 43.358 43.358 41.333 2.025 RESID 68 (F): H 6.610 6.610 6.931 -0.321 RESID 69 (L): N 119.491 119.491 121.527 -2.036 RESID 69 (L): HA 4.313 4.313 4.575 -0.262 RESID 69 (L): C 176.326 176.326 177.517 -1.191 RESID 69 (L): CA 56.231 56.231 56.803 -0.572 RESID 69 (L): CB 40.870 40.870 41.899 -1.029 RESID 69 (L): H 8.388 8.388 8.488 -0.100 RESID 70 (N): N 112.229 112.229 117.172 -4.943 RESID 70 (N): HA 4.842 4.842 4.752 0.090 RESID 70 (N): C 175.620 175.620 174.266 1.354 RESID 70 (N): CA 51.668 51.668 52.719 -1.051 RESID 70 (N): CB 37.653 37.653 37.909 -0.256 RESID 70 (N): H 7.675 7.675 8.394 -0.719 RESID 71 (A): N 123.955 123.955 123.859 0.096 RESID 71 (A): HA 4.559 4.559 4.645 -0.086 RESID 71 (A): C 174.274 174.274 175.582 -1.308 RESID 71 (A): CA 51.470 51.470 50.110 1.360 RESID 71 (A): CB 17.843 17.843 18.576 -0.734 RESID 71 (A): H 7.152 7.152 7.427 -0.275 RESID 72 (P): HA 4.413 4.413 4.401 0.012 RESID 72 (P): C 176.342 176.342 175.979 0.363 RESID 72 (P): CA 63.119 63.119 63.168 -0.049 RESID 72 (P): CB 32.156 32.156 31.829 0.327 RESID 73 (V): N 121.078 121.078 116.972 4.106 RESID 73 (V): HA 4.284 4.284 4.501 -0.217 RESID 73 (V): C 177.864 177.864 177.428 0.436 RESID 73 (V): CA 63.277 63.277 59.332 3.945 RESID 73 (V): CB 32.724 32.724 33.655 -0.931 RESID 73 (V): H 8.328 8.328 8.149 0.179 RESID 74 (G): N 114.118 114.118 108.950 5.168 RESID 74 (G): C 173.963 173.963 173.738 0.225 RESID 74 (G): CA 44.785 44.785 44.885 -0.100 RESID 74 (G): H 8.781 8.781 8.793 -0.012 RESID 75 (G): N 107.324 107.324 108.683 -1.359 RESID 75 (G): C 173.460 173.460 172.420 1.040 RESID 75 (G): CA 43.748 43.748 44.956 -1.208 RESID 75 (G): H 7.278 7.278 7.972 -0.694 RESID 76 (N): N 119.682 119.682 124.011 -4.329 RESID 76 (N): HA 5.422 5.422 5.501 -0.079 RESID 76 (N): C 175.760 175.760 174.089 1.671 RESID 76 (N): CA 52.277 52.277 52.294 -0.017 RESID 76 (N): CB 39.213 39.213 40.827 -1.614 RESID 76 (N): H 8.797 8.797 8.545 0.252 RESID 77 (L): N 129.545 129.545 129.074 0.471 RESID 77 (L): HA 4.871 4.871 4.919 -0.048 RESID 77 (L): C 174.374 174.374 174.534 -0.160 RESID 77 (L): CA 52.214 52.214 51.288 0.926 RESID 77 (L): CB 43.071 43.071 43.841 -0.770 RESID 77 (L): H 10.083 10.083 8.690 1.393 RESID 78 (P): HA 4.329 4.329 4.561 -0.232 RESID 78 (P): C 177.553 177.553 176.006 1.547 RESID 78 (P): CA 62.581 62.581 61.997 0.584 RESID 78 (P): CB 32.721 32.721 32.679 0.042 RESID 79 (A): N 125.294 125.294 123.045 2.249 RESID 79 (A): HA 4.260 4.260 4.161 0.099 RESID 79 (A): C 179.984 179.984 178.053 1.931 RESID 79 (A): CA 53.178 53.178 52.935 0.242 RESID 79 (A): CB 18.246 18.246 18.549 -0.303 RESID 79 (A): H 8.585 8.585 8.217 0.368 RESID 80 (G): N 110.970 110.970 111.665 -0.695 RESID 80 (G): C 173.499 173.499 174.096 -0.597 RESID 80 (G): CA 45.954 45.954 44.625 1.329 RESID 80 (G): H 8.004 8.004 8.552 -0.548 RESID 81 (A): N 122.249 122.249 124.028 -1.779 RESID 81 (A): HA 4.251 4.251 4.379 -0.128 RESID 81 (A): C 175.709 175.709 175.899 -0.190 RESID 81 (A): CA 52.765 52.765 52.705 0.060 RESID 81 (A): CB 20.853 20.853 19.674 1.179 RESID 81 (A): H 7.363 7.363 7.376 -0.013 RESID 82 (T): N 114.980 114.980 118.660 -3.680 RESID 82 (T): HA 5.171 5.171 4.871 0.300 RESID 82 (T): C 174.618 174.618 173.604 1.014 RESID 82 (T): CA 62.118 62.118 61.980 0.138 RESID 82 (T): CB 70.555 70.555 69.512 1.043 RESID 82 (T): H 8.181 8.181 8.252 -0.071 RESID 83 (I): N 127.480 127.480 129.267 -1.787 RESID 83 (I): HA 4.404 4.404 4.404 0.000 RESID 83 (I): C 173.926 173.926 174.172 -0.246 RESID 83 (I): CA 58.339 58.339 59.114 -0.775 RESID 83 (I): CB 42.228 42.228 40.552 1.676 RESID 83 (I): H 9.627 9.627 9.271 0.356 RESID 84 (V): N 128.246 128.246 130.161 -1.915 RESID 84 (V): HA 4.673 4.673 4.260 0.413 RESID 84 (V): C 175.501 175.501 174.952 0.549 RESID 84 (V): CA 62.135 62.135 61.166 0.969 RESID 84 (V): CB 31.656 31.656 32.337 -0.680 RESID 84 (V): H 8.059 8.059 8.663 -0.604 RESID 85 (Y): N 126.862 126.862 124.786 2.076 RESID 85 (Y): HA 5.425 5.425 4.791 0.634 RESID 85 (Y): C 174.273 174.273 174.042 0.231 RESID 85 (Y): CA 55.811 55.811 55.746 0.065 RESID 85 (Y): CB 42.276 42.276 40.010 2.266 RESID 85 (Y): H 8.840 8.840 8.324 0.516 RESID 86 (D): N 115.086 115.086 119.204 -4.118 RESID 86 (D): HA 5.468 5.468 4.847 0.621 RESID 86 (D): C 177.943 177.943 175.443 2.500 RESID 86 (D): CA 54.203 54.203 55.368 -1.165 RESID 86 (D): CB 43.575 43.575 43.645 -0.070 RESID 86 (D): H 8.843 8.843 8.608 0.235 RESID 87 (E): N 124.208 124.208 119.938 4.270 RESID 87 (E): HA 5.115 5.115 5.182 -0.067 RESID 87 (E): C 173.613 173.613 174.463 -0.850 RESID 87 (E): CA 55.772 55.772 55.432 0.340 RESID 87 (E): CB 35.507 35.507 33.708 1.799 RESID 87 (E): H 8.121 8.121 7.933 0.188 RESID 88 (V): N 121.754 121.754 126.853 -5.099 RESID 88 (V): HA 5.714 5.714 4.419 1.295 RESID 88 (V): C 175.480 175.480 174.933 0.547 RESID 88 (V): CA 59.770 59.770 62.018 -2.248 RESID 88 (V): CB 35.644 35.644 33.537 2.107 RESID 88 (V): H 8.822 8.822 9.254 -0.432 RESID 89 (C): N 118.234 118.234 126.046 -7.812 RESID 89 (C): HA 6.299 6.299 6.033 0.266 RESID 89 (C): C 174.126 174.126 174.222 -0.096 RESID 89 (C): CA 56.085 56.085 56.392 -0.306 RESID 89 (C): CB 33.104 33.104 31.912 1.192 RESID 89 (C): H 9.404 9.404 9.580 -0.176 RESID 90 (I): N 122.085 122.085 122.930 -0.845 RESID 90 (I): HA 5.233 5.233 4.574 0.659 RESID 90 (I): C 176.210 176.210 174.238 1.972 RESID 90 (I): CA 61.559 61.559 60.626 0.933 RESID 90 (I): CB 41.489 41.489 40.296 1.193 RESID 90 (I): H 9.773 9.773 9.535 0.238 RESID 91 (Q): N 125.884 125.884 127.774 -1.890 RESID 91 (Q): HA 4.619 4.619 4.773 -0.154 RESID 91 (Q): C 176.019 176.019 174.208 1.811 RESID 91 (Q): CA 55.222 55.222 53.618 1.604 RESID 91 (Q): CB 31.193 31.193 31.382 -0.189 RESID 91 (Q): H 8.910 8.910 8.621 0.289 RESID 92 (A): N 131.300 131.300 129.460 1.840 RESID 92 (A): HA 4.524 4.524 4.157 0.367 RESID 92 (A): C 178.514 178.514 177.785 0.729 RESID 92 (A): CA 53.466 53.466 53.842 -0.376 RESID 92 (A): CB 18.269 18.269 17.957 0.312 RESID 92 (A): H 9.888 9.888 8.750 1.138 RESID 93 (G): N 107.622 107.622 113.197 -5.575 RESID 93 (G): C 174.796 174.796 173.474 1.322 RESID 93 (G): CA 46.470 46.470 45.034 1.436 RESID 93 (G): H 9.675 9.675 8.587 1.088 RESID 94 (H): N 118.233 118.233 119.560 -1.327 RESID 94 (H): HA 4.826 4.826 5.235 -0.409 RESID 94 (H): C 173.575 173.575 172.787 0.788 RESID 94 (H): CA 56.220 56.220 55.669 0.551 RESID 94 (H): CB 31.733 31.733 34.179 -2.446 RESID 94 (H): H 8.337 8.337 8.452 -0.115 RESID 95 (I): N 118.964 118.964 120.737 -1.773 RESID 95 (I): HA 5.211 5.211 4.526 0.685 RESID 95 (I): C 174.555 174.555 173.666 0.889 RESID 95 (I): CA 60.982 60.982 59.859 1.123 RESID 95 (I): CB 38.783 38.783 40.515 -1.732 RESID 95 (I): H 8.116 8.116 7.968 0.148 RESID 96 (W): N 127.092 127.092 128.884 -1.792 RESID 96 (W): HA 5.477 5.477 5.555 -0.078 RESID 96 (W): C 176.216 176.216 175.897 0.319 RESID 96 (W): CA 54.243 54.243 55.044 -0.801 RESID 96 (W): CB 31.768 31.768 32.404 -0.636 RESID 96 (W): H 9.869 9.869 9.291 0.578 RESID 97 (I): N 113.283 113.283 118.788 -5.505 RESID 97 (I): HA 5.472 5.472 5.043 0.429 RESID 97 (I): C 175.278 175.278 175.137 0.141 RESID 97 (I): CA 59.184 59.184 59.045 0.139 RESID 97 (I): CB 39.649 39.649 39.120 0.529 RESID 97 (I): H 8.893 8.893 9.057 -0.164 RESID 98 (G): N 109.684 109.684 113.957 -4.273 RESID 98 (G): C 172.048 172.048 172.383 -0.335 RESID 98 (G): CA 45.120 45.120 43.720 1.400 RESID 98 (G): H 9.043 9.043 9.029 0.014 RESID 99 (Y): N 117.809 117.809 121.650 -3.841 RESID 99 (Y): HA 4.908 4.908 4.968 -0.060 RESID 99 (Y): C 172.626 172.626 173.072 -0.446 RESID 99 (Y): CA 56.259 56.259 55.179 1.080 RESID 99 (Y): CB 40.147 40.147 40.624 -0.478 RESID 99 (Y): H 8.434 8.434 8.257 0.177 RESID 100 (N): N 117.139 117.139 120.966 -3.827 RESID 100 (N): HA 5.286 5.286 5.347 -0.061 RESID 100 (N): C 175.315 175.315 174.345 0.970 RESID 100 (N): CA 51.986 51.986 52.237 -0.251 RESID 100 (N): CB 39.375 39.375 39.808 -0.433 RESID 100 (N): H 8.844 8.844 8.605 0.239 RESID 101 (A): N 126.218 126.218 126.519 -0.301 RESID 101 (A): HA 4.637 4.637 4.784 -0.147 RESID 101 (A): C 179.095 179.095 178.338 0.757 RESID 101 (A): CA 51.212 51.212 50.377 0.835 RESID 101 (A): CB 20.642 20.642 20.839 -0.197 RESID 101 (A): H 8.870 8.870 8.874 -0.004 RESID 102 (Y): N 121.067 121.067 116.717 4.350 RESID 102 (Y): HA 4.339 4.339 4.379 -0.040 RESID 102 (Y): C 175.986 175.986 175.630 0.356 RESID 102 (Y): CA 60.144 60.144 59.013 1.131 RESID 102 (Y): CB 37.653 37.653 37.274 0.379 RESID 102 (Y): H 8.720 8.720 8.699 0.021 RESID 103 (N): N 115.289 115.289 118.320 -3.031 RESID 103 (N): HA 4.412 4.412 4.706 -0.294 RESID 103 (N): C 175.963 175.963 176.132 -0.169 RESID 103 (N): CA 52.246 52.246 52.821 -0.575 RESID 103 (N): CB 37.245 37.245 38.492 -1.247 RESID 103 (N): H 7.490 7.490 7.855 -0.365 RESID 104 (G): N 107.204 107.204 107.484 -0.280 RESID 104 (G): C 174.620 174.620 173.561 1.059 RESID 104 (G): CA 45.128 45.128 45.487 -0.359 RESID 104 (G): H 8.020 8.020 8.536 -0.516 RESID 105 (N): N 118.581 118.581 117.448 1.133 RESID 105 (N): HA 4.576 4.576 4.703 -0.127 RESID 105 (N): C 173.805 173.805 173.866 -0.061 RESID 105 (N): CA 53.030 53.030 51.444 1.586 RESID 105 (N): CB 38.984 38.984 39.332 -0.348 RESID 105 (N): H 7.703 7.703 7.640 0.063 RESID 106 (R): N 123.191 123.191 122.153 1.038 RESID 106 (R): HA 4.564 4.564 4.515 0.049 RESID 106 (R): C 174.360 174.360 174.930 -0.570 RESID 106 (R): CA 54.662 54.662 55.603 -0.941 RESID 106 (R): CB 30.607 30.607 29.974 0.633 RESID 106 (R): H 8.635 8.635 8.622 0.013 RESID 107 (V): N 128.482 128.482 126.963 1.519 RESID 107 (V): HA 4.553 4.553 4.605 -0.052 RESID 107 (V): C 172.290 172.290 173.913 -1.623 RESID 107 (V): CA 60.684 60.684 60.783 -0.099 RESID 107 (V): CB 34.477 34.477 34.060 0.417 RESID 107 (V): H 8.668 8.668 8.623 0.045 RESID 108 (Y): N 119.055 119.055 123.681 -4.626 RESID 108 (Y): HA 5.493 5.493 5.642 -0.149 RESID 108 (Y): C 175.215 175.215 175.372 -0.157 RESID 108 (Y): CA 56.572 56.572 56.091 0.481 RESID 108 (Y): CB 42.435 42.435 41.964 0.471 RESID 108 (Y): H 8.944 8.944 9.195 -0.251 RESID 109 (C): N 124.377 124.377 122.265 2.112 RESID 109 (C): HA 5.445 5.445 5.059 0.386 RESID 109 (C): C 171.899 171.899 173.384 -1.485 RESID 109 (C): CA 54.165 54.165 55.212 -1.047 RESID 109 (C): CB 29.803 29.803 31.151 -1.348 RESID 109 (C): H 9.675 9.675 8.773 0.902 RESID 110 (P): HA 4.179 4.179 3.168 1.011 RESID 110 (P): C 175.490 175.490 177.227 -1.737 RESID 110 (P): CA 62.598 62.598 63.412 -0.814 RESID 110 (P): CB 29.456 29.456 30.621 -1.165 RESID 111 (V): N 109.293 109.293 111.719 -2.426 RESID 111 (V): HA 4.409 4.409 3.346 1.063 RESID 111 (V): C 173.598 173.598 174.425 -0.827 RESID 111 (V): CA 61.093 61.093 64.963 -3.870 RESID 111 (V): CB 33.521 33.521 30.199 3.322 RESID 111 (V): H 8.382 8.382 7.273 1.109 RESID 112 (R): N 110.825 110.825 116.588 -5.763 RESID 112 (R): HA 3.158 3.158 4.709 -1.551 RESID 112 (R): C 175.480 175.480 175.041 0.439 RESID 112 (R): CA 54.449 54.449 53.609 0.840 RESID 112 (R): CB 32.146 32.146 33.603 -1.458 RESID 112 (R): H 6.735 6.735 7.794 -1.059 RESID 113 (T): N 111.002 111.002 118.749 -7.747 RESID 113 (T): HA 4.238 4.238 4.213 0.025 RESID 113 (T): C 174.123 174.123 174.190 -0.067 RESID 113 (T): CA 62.468 62.468 64.020 -1.552 RESID 113 (T): CB 70.502 70.502 69.072 1.430 RESID 113 (T): H 8.898 8.898 7.738 1.160 RESID 114 (C): N 119.522 119.522 125.572 -6.050 RESID 114 (C): HA 4.515 4.515 5.200 -0.685 RESID 114 (C): C 172.669 172.669 172.934 -0.265 RESID 114 (C): CA 59.617 59.617 57.895 1.722 RESID 114 (C): CB 29.545 29.545 30.643 -1.098 RESID 114 (C): H 7.936 7.936 8.684 -0.748 RESID 115 (Q): N 129.342 129.342 125.282 4.060 RESID 115 (Q): HA 4.628 4.628 4.512 0.116 RESID 115 (Q): C 175.456 175.456 174.273 1.183 RESID 115 (Q): CA 54.242 54.242 54.818 -0.576 RESID 115 (Q): CB 31.176 31.176 31.203 -0.026 RESID 115 (Q): H 7.963 7.963 8.641 -0.678 RESID 116 (G): N 112.311 112.311 109.904 2.407 RESID 116 (G): C 171.907 171.907 172.035 -0.128 RESID 116 (G): CA 44.217 44.217 44.851 -0.634 RESID 116 (G): H 8.591 8.591 8.314 0.277 RESID 117 (V): N 110.113 110.113 119.973 -9.860 RESID 117 (V): HA 4.138 4.138 4.240 -0.102 RESID 117 (V): C 171.857 171.857 173.623 -1.766 RESID 117 (V): CA 57.957 57.957 58.372 -0.415 RESID 117 (V): CB 32.549 32.549 35.235 -2.686 RESID 117 (V): H 7.745 7.745 7.808 -0.063 RESID 118 (P): HA 4.496 4.496 3.823 0.673 RESID 118 (P): CA 61.490 61.490 62.263 -0.773 RESID 118 (P): CB 29.760 29.760 30.546 -0.786 RESID 119 (P): HA 4.376 4.376 4.084 0.292 RESID 119 (P): C 176.006 176.006 175.465 0.541 RESID 119 (P): CA 64.156 64.156 62.438 1.718 RESID 119 (P): CB 34.035 34.035 32.349 1.686 RESID 120 (N): N 124.472 124.472 120.062 4.410 RESID 120 (N): HA 4.904 4.904 4.621 0.283 RESID 120 (N): C 172.963 172.963 173.871 -0.908 RESID 120 (N): CA 53.115 53.115 52.151 0.964 RESID 120 (N): CB 39.227 39.227 39.159 0.068 RESID 120 (N): H 8.414 8.414 7.880 0.534 RESID 121 (H): N 120.276 120.276 121.493 -1.217 RESID 121 (H): HA 4.427 4.427 5.056 -0.629 RESID 121 (H): C 174.788 174.788 174.097 0.691 RESID 121 (H): CA 55.700 55.700 53.519 2.181 RESID 121 (H): CB 30.708 30.708 31.431 -0.723 RESID 121 (H): H 8.591 8.591 7.749 0.842 RESID 122 (I): N 120.474 120.474 123.812 -3.338 RESID 122 (I): HA 4.345 4.345 4.594 -0.249 RESID 122 (I): C 174.718 174.718 173.948 0.770 RESID 122 (I): CA 58.130 58.130 56.858 1.272 RESID 122 (I): CB 39.770 39.770 37.088 2.682 RESID 122 (I): H 8.883 8.883 9.099 -0.216 RESID 123 (P): HA 4.496 4.496 5.499 -1.003 RESID 123 (P): C 177.104 177.104 176.318 0.786 RESID 123 (P): CA 62.607 62.607 61.605 1.002 RESID 123 (P): CB 32.529 32.529 33.318 -0.789 RESID 124 (G): N 111.030 111.030 109.139 1.891 RESID 124 (G): C 173.906 173.906 173.247 0.659 RESID 124 (G): CA 43.117 43.117 43.541 -0.424 RESID 124 (G): H 8.553 8.553 8.768 -0.215 RESID 125 (V): N 121.916 121.916 121.829 0.087 RESID 125 (V): HA 3.920 3.920 3.747 0.173 RESID 125 (V): C 176.148 176.148 175.271 0.877 RESID 125 (V): CA 63.638 63.638 62.721 0.917 RESID 125 (V): CB 32.118 32.118 31.884 0.235 RESID 125 (V): H 8.493 8.493 8.287 0.206 RESID 126 (A): N 127.872 127.872 129.938 -2.066 RESID 126 (A): HA 4.490 4.490 4.374 0.116 RESID 126 (A): C 179.447 179.447 177.083 2.364 RESID 126 (A): CA 52.669 52.669 50.838 1.831 RESID 126 (A): CB 20.628 20.628 20.576 0.052 RESID 126 (A): H 8.835 8.835 8.154 0.681 RESID 127 (W): N 121.928 121.928 123.183 -1.255 RESID 127 (W): HA 5.113 5.113 4.925 0.188 RESID 127 (W): C 174.684 174.684 175.462 -0.778 RESID 127 (W): CA 55.629 55.629 56.362 -0.733 RESID 127 (W): CB 28.154 28.154 30.248 -2.094 RESID 127 (W): H 8.555 8.555 9.075 -0.520 RESID 128 (G): N 103.981 103.981 106.246 -2.265 RESID 128 (G): C 171.694 171.694 172.492 -0.798 RESID 128 (G): CA 45.689 45.689 44.778 0.911 RESID 128 (G): H 7.280 7.280 7.659 -0.379 RESID 129 (V): N 119.078 119.078 120.788 -1.710 RESID 129 (V): HA 4.343 4.343 4.457 -0.114 RESID 129 (V): C 173.255 173.255 174.582 -1.327 RESID 129 (V): CA 60.661 60.661 60.437 0.224 RESID 129 (V): CB 35.551 35.551 34.879 0.672 RESID 129 (V): H 8.274 8.274 8.290 -0.016 RESID 130 (F): N 122.633 122.633 125.094 -2.461 RESID 130 (F): HA 5.544 5.544 5.741 -0.197 RESID 130 (F): C 175.771 175.771 175.850 -0.079 RESID 130 (F): CA 57.176 57.176 57.215 -0.039 RESID 130 (F): CB 40.670 40.670 41.882 -1.212 RESID 130 (F): H 8.464 8.464 8.628 -0.164 N HA C CA CB H RESID 3 (A): 1.408 -0.156 1.080 1.255 -0.400 0.658 RESID 4 (K): -0.588 0.080 1.615 -0.343 0.564 -0.307 RESID 5 (N): 3.783 -0.011 1.140 0.012 -0.660 -0.356 RESID 6 (Y): -0.028 -0.116 1.305 0.370 -1.335 0.455 RESID 7 (M): -6.207 -0.292 -0.197 1.093 -1.802 -0.114 RESID 8 (D): -2.588 0.221 -0.244 -1.329 0.311 -0.442 RESID 9 (K): 1.668 -0.014 1.234 0.547 0.818 0.439 RESID 10 (G): -2.223 ----- 1.024 0.211 ----- 0.152 RESID 11 (T): -2.468 -0.020 0.484 0.110 -0.307 0.350 RESID 12 (S): -5.903 0.047 0.569 -0.307 0.504 -0.168 RESID 13 (S): -4.611 0.133 -0.238 -0.765 1.216 -0.122 RESID 14 (S): -1.796 0.384 0.840 -2.171 1.340 -0.475 RESID 15 (T): -0.701 0.083 -0.417 -1.427 0.819 0.768 RESID 16 (V): 0.232 -0.309 0.819 -0.002 -0.283 -0.549 RESID 17 (V): 7.159 -0.453 1.476 1.528 -1.392 0.655 RESID 18 (K): 2.580 -0.192 0.386 0.339 1.359 0.012 RESID 19 (D): -0.740 0.055 0.379 -0.632 -0.103 0.163 RESID 20 (G): 2.085 ----- 0.457 1.266 ----- 0.352 RESID 21 (K): -1.952 0.367 1.464 -0.292 1.124 -0.491 RESID 22 (T): 0.703 -0.120 -0.545 0.073 0.068 -0.026 RESID 24 (S): ----- -0.169 0.992 0.140 -2.294 ----- RESID 25 (A): 2.601 -0.199 1.593 0.793 0.510 0.777 RESID 26 (S): 1.442 0.063 -0.337 -1.727 0.576 -0.285 RESID 27 (T): -0.214 -0.143 -0.463 -0.098 -0.149 0.564 RESID 28 (P): ----- -0.114 0.189 0.291 -0.505 ----- RESID 29 (A): 3.966 0.277 1.445 -0.095 1.529 0.227 RESID 30 (T): 3.942 0.339 0.195 -1.864 2.087 -0.044 RESID 31 (R): -0.738 0.028 -1.184 -2.430 1.064 -0.025 RESID 32 (P): ----- 0.154 0.506 -0.611 0.094 ----- RESID 33 (V): 2.552 0.278 1.257 -0.054 2.188 0.515 RESID 34 (T): 2.896 -0.289 0.044 0.466 1.481 0.027 RESID 35 (G): -1.507 ----- -1.608 -0.358 ----- 0.041 RESID 36 (S): 1.585 0.044 -0.051 -0.612 0.442 -0.007 RESID 37 (W): 0.465 -0.342 0.911 0.604 0.771 0.508 RESID 38 (K): -0.314 -0.187 -1.772 1.803 0.313 -0.326 RESID 39 (K): -3.529 0.729 1.789 -1.347 0.349 -0.170 RESID 40 (N): 0.501 -0.055 1.890 -0.938 -2.254 -0.264 RESID 41 (Q): -6.667 0.111 -0.212 -0.505 -0.271 0.023 RESID 42 (Y): 3.305 0.233 -0.493 -1.247 -0.262 0.163 RESID 43 (G): 0.634 ----- -1.098 0.108 ----- 0.082 RESID 44 (T): 2.262 -0.458 -0.218 -2.046 -0.547 0.217 RESID 45 (W): 5.055 0.417 0.264 0.015 -1.306 -0.801 RESID 46 (Y): 5.961 0.169 0.121 0.722 1.633 0.825 RESID 47 (K): 0.836 -0.316 -1.472 1.018 -0.260 -0.287 RESID 48 (P): ----- -0.029 0.681 -0.447 0.442 ----- RESID 49 (E): 0.793 -0.417 -3.489 2.143 0.587 -0.794 RESID 50 (N): -0.135 0.103 -0.689 -1.185 -0.038 -0.467 RESID 51 (A): 1.304 0.013 -1.839 0.116 -2.689 -0.582 RESID 52 (T): -3.569 0.215 -0.322 0.092 1.043 -0.812 RESID 53 (F): -1.012 -0.042 -0.334 -0.285 1.010 0.214 RESID 54 (V): -0.961 -0.190 1.301 0.340 -0.471 -0.254 RESID 55 (N): -0.287 -0.049 1.256 0.544 -0.494 0.157 RESID 56 (G): -0.071 ----- 0.456 -0.088 ----- -0.154 RESID 57 (N): -3.046 -0.467 1.014 0.547 -2.272 -0.613 RESID 58 (Q): -0.795 0.191 -0.450 -0.714 1.204 -0.111 RESID 59 (P): ----- 0.348 0.340 -0.591 0.527 ----- RESID 60 (I): -3.049 0.130 -0.265 1.907 2.573 -0.674 RESID 61 (V): 0.059 -0.527 0.285 3.802 -0.574 -0.076 RESID 62 (T): -4.621 0.156 0.744 0.670 0.276 -1.082 RESID 63 (R): -2.400 0.023 0.188 -0.620 1.004 0.334 RESID 64 (I): -2.280 0.128 1.700 -0.355 0.097 0.745 RESID 65 (G): -0.900 ----- 0.811 1.722 ----- 0.040 RESID 66 (S): 0.143 0.103 -1.086 0.521 -1.935 -0.208 RESID 67 (P): ----- -1.090 -4.026 -1.694 -5.082 ----- RESID 68 (F): -6.741 0.114 2.153 -1.148 2.025 -0.321 RESID 69 (L): -2.036 -0.262 -1.191 -0.572 -1.029 -0.100 RESID 70 (N): -4.943 0.090 1.354 -1.051 -0.256 -0.719 RESID 71 (A): 0.096 -0.086 -1.308 1.360 -0.734 -0.275 RESID 72 (P): ----- 0.012 0.363 -0.049 0.327 ----- RESID 73 (V): 4.106 -0.217 0.436 3.945 -0.931 0.179 RESID 74 (G): 5.168 ----- 0.225 -0.100 ----- -0.012 RESID 75 (G): -1.359 ----- 1.040 -1.208 ----- -0.694 RESID 76 (N): -4.329 -0.079 1.671 -0.017 -1.614 0.252 RESID 77 (L): 0.471 -0.048 -0.160 0.926 -0.770 1.393 RESID 78 (P): ----- -0.232 1.547 0.584 0.042 ----- RESID 79 (A): 2.249 0.099 1.931 0.242 -0.303 0.368 RESID 80 (G): -0.695 ----- -0.597 1.329 ----- -0.548 RESID 81 (A): -1.779 -0.128 -0.190 0.060 1.179 -0.013 RESID 82 (T): -3.680 0.300 1.014 0.138 1.043 -0.071 RESID 83 (I): -1.787 0.000 -0.246 -0.775 1.676 0.356 RESID 84 (V): -1.915 0.413 0.549 0.969 -0.680 -0.604 RESID 85 (Y): 2.076 0.634 0.231 0.065 2.266 0.516 RESID 86 (D): -4.118 0.621 2.500 -1.165 -0.070 0.235 RESID 87 (E): 4.270 -0.067 -0.850 0.340 1.799 0.188 RESID 88 (V): -5.099 1.295 0.547 -2.248 2.107 -0.432 RESID 89 (C): -7.812 0.266 -0.096 -0.306 1.192 -0.176 RESID 90 (I): -0.845 0.659 1.972 0.933 1.193 0.238 RESID 91 (Q): -1.890 -0.154 1.811 1.604 -0.189 0.289 RESID 92 (A): 1.840 0.367 0.729 -0.376 0.312 1.138 RESID 93 (G): -5.575 ----- 1.322 1.436 ----- 1.088 RESID 94 (H): -1.327 -0.409 0.788 0.551 -2.446 -0.115 RESID 95 (I): -1.773 0.685 0.889 1.123 -1.732 0.148 RESID 96 (W): -1.792 -0.078 0.319 -0.801 -0.636 0.578 RESID 97 (I): -5.505 0.429 0.141 0.139 0.529 -0.164 RESID 98 (G): -4.273 ----- -0.335 1.400 ----- 0.014 RESID 99 (Y): -3.841 -0.060 -0.446 1.080 -0.478 0.177 RESID 100 (N): -3.827 -0.061 0.970 -0.251 -0.433 0.239 RESID 101 (A): -0.301 -0.147 0.757 0.835 -0.197 -0.004 RESID 102 (Y): 4.350 -0.040 0.356 1.131 0.379 0.021 RESID 103 (N): -3.031 -0.294 -0.169 -0.575 -1.247 -0.365 RESID 104 (G): -0.280 ----- 1.059 -0.359 ----- -0.516 RESID 105 (N): 1.133 -0.127 -0.061 1.586 -0.348 0.063 RESID 106 (R): 1.038 0.049 -0.570 -0.941 0.633 0.013 RESID 107 (V): 1.519 -0.052 -1.623 -0.099 0.417 0.045 RESID 108 (Y): -4.626 -0.149 -0.157 0.481 0.471 -0.251 RESID 109 (C): 2.112 0.386 -1.485 -1.047 -1.348 0.902 RESID 110 (P): ----- 1.011 -1.737 -0.814 -1.165 ----- RESID 111 (V): -2.426 1.063 -0.827 -3.870 3.322 1.109 RESID 112 (R): -5.763 -1.551 0.439 0.840 -1.458 -1.059 RESID 113 (T): -7.747 0.025 -0.067 -1.552 1.430 1.160 RESID 114 (C): -6.050 -0.685 -0.265 1.722 -1.098 -0.748 RESID 115 (Q): 4.060 0.116 1.183 -0.576 -0.026 -0.678 RESID 116 (G): 2.407 ----- -0.128 -0.634 ----- 0.277 RESID 117 (V): -9.860 -0.102 -1.766 -0.415 -2.686 -0.063 RESID 118 (P): ----- 0.673 ----- -0.773 -0.786 ----- RESID 119 (P): ----- 0.292 0.541 1.718 1.686 ----- RESID 120 (N): 4.410 0.283 -0.908 0.964 0.068 0.534 RESID 121 (H): -1.217 -0.629 0.691 2.181 -0.723 0.842 RESID 122 (I): -3.338 -0.249 0.770 1.272 2.682 -0.216 RESID 123 (P): ----- -1.003 0.786 1.002 -0.789 ----- RESID 124 (G): 1.891 ----- 0.659 -0.424 ----- -0.215 RESID 125 (V): 0.087 0.173 0.877 0.917 0.235 0.206 RESID 126 (A): -2.066 0.116 2.364 1.831 0.052 0.681 RESID 127 (W): -1.255 0.188 -0.778 -0.733 -2.094 -0.520 RESID 128 (G): -2.265 ----- -0.798 0.911 ----- -0.379 RESID 129 (V): -1.710 -0.114 -1.327 0.224 0.672 -0.016 RESID 130 (F): -2.461 -0.197 -0.079 -0.039 -1.212 -0.164 DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 115 Average Difference: 0.818 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 143 Average Difference: -0.018 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 127 Average Difference: -0.221 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 128 Average Difference: -0.077 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 113 Average Difference: -0.024 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 115 Average Difference: -0.019 +/- 0.489 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.745 0.021 RESID 2 (N): C 174.930 174.930 177.005 -2.075 RESID 2 (N): CA 53.209 53.209 54.200 -0.991 RESID 2 (N): CB 39.213 39.213 38.660 0.553 RESID 3 (A): N 124.643 124.643 120.676 3.967 RESID 3 (A): HA 4.264 4.264 3.911 0.353 RESID 3 (A): C 177.790 177.790 177.629 0.161 RESID 3 (A): CA 52.837 52.837 54.468 -1.631 RESID 3 (A): CB 19.240 19.240 17.739 1.501 RESID 3 (A): H 8.386 8.386 8.414 -0.028 RESID 4 (K): N 120.203 120.203 117.676 2.527 RESID 4 (K): HA 4.223 4.223 4.426 -0.203 RESID 4 (K): C 176.230 176.230 175.494 0.736 RESID 4 (K): CA 56.534 56.534 56.067 0.467 RESID 4 (K): CB 32.811 32.811 34.540 -1.729 RESID 4 (K): H 8.300 8.300 8.713 -0.413 RESID 5 (N): N 119.229 119.229 119.758 -0.529 RESID 5 (N): HA 4.668 4.668 4.813 -0.145 RESID 5 (N): C 175.033 175.033 173.290 1.743 RESID 5 (N): CA 53.125 53.125 53.078 0.047 RESID 5 (N): CB 38.777 38.777 37.978 0.799 RESID 5 (N): H 8.320 8.320 8.225 0.095 RESID 6 (Y): N 120.593 120.593 123.492 -2.899 RESID 6 (Y): HA 4.510 4.510 4.703 -0.193 RESID 6 (Y): C 175.554 175.554 175.592 -0.038 RESID 6 (Y): CA 58.213 58.213 57.759 0.454 RESID 6 (Y): CB 38.601 38.601 38.873 -0.272 RESID 6 (Y): H 8.087 8.087 8.612 -0.525 RESID 7 (M): N 121.477 121.477 119.894 1.583 RESID 7 (M): HA 4.391 4.391 4.589 -0.198 RESID 7 (M): C 175.609 175.609 175.983 -0.374 RESID 7 (M): CA 55.494 55.494 55.353 0.141 RESID 7 (M): CB 32.970 32.970 33.446 -0.475 RESID 7 (M): H 8.121 8.121 8.035 0.086 RESID 8 (D): N 121.704 121.704 122.867 -1.163 RESID 8 (D): HA 4.555 4.555 4.534 0.021 RESID 8 (D): C 176.344 176.344 175.775 0.569 RESID 8 (D): CA 54.471 54.471 54.463 0.008 RESID 8 (D): CB 41.322 41.322 41.045 0.277 RESID 8 (D): H 8.189 8.189 7.955 0.234 RESID 9 (K): N 122.168 122.168 127.838 -5.670 RESID 9 (K): HA 4.307 4.307 4.299 0.008 RESID 9 (K): C 177.267 177.267 176.647 0.620 RESID 9 (K): CA 56.622 56.622 56.492 0.130 RESID 9 (K): CB 32.765 32.765 32.919 -0.154 RESID 9 (K): H 8.335 8.335 8.031 0.304 RESID 10 (G): N 109.505 109.505 112.612 -3.107 RESID 10 (G): C 174.568 174.568 174.011 0.557 RESID 10 (G): CA 45.583 45.583 44.790 0.793 RESID 10 (G): H 8.497 8.497 8.681 -0.184 RESID 11 (T): N 113.312 113.312 113.067 0.245 RESID 11 (T): HA 4.396 4.396 3.839 0.557 RESID 11 (T): C 174.719 174.719 174.237 0.482 RESID 11 (T): CA 61.779 61.779 62.549 -0.770 RESID 11 (T): CB 69.963 69.963 67.438 2.525 RESID 11 (T): H 8.081 8.081 7.758 0.323 RESID 12 (S): N 118.272 118.272 121.339 -3.067 RESID 12 (S): HA 4.499 4.499 4.414 0.085 RESID 12 (S): C 174.766 174.766 174.164 0.602 RESID 12 (S): CA 58.432 58.432 59.577 -1.145 RESID 12 (S): CB 63.986 63.986 63.944 0.042 RESID 12 (S): H 8.413 8.413 9.378 -0.965 RESID 13 (S): N 118.106 118.106 120.980 -2.874 RESID 13 (S): HA 4.518 4.518 4.806 -0.288 RESID 13 (S): C 174.674 174.674 173.548 1.126 RESID 13 (S): CA 58.607 58.607 58.083 0.524 RESID 13 (S): CB 63.869 63.869 64.445 -0.576 RESID 13 (S): H 8.414 8.414 8.315 0.099 RESID 14 (S): N 117.724 117.724 116.145 1.579 RESID 14 (S): HA 4.535 4.535 4.255 0.280 RESID 14 (S): C 174.743 174.743 173.492 1.251 RESID 14 (S): CA 58.630 58.630 59.293 -0.663 RESID 14 (S): CB 63.798 63.798 62.877 0.921 RESID 14 (S): H 8.379 8.379 8.585 -0.206 RESID 15 (T): N 116.549 116.549 119.037 -2.488 RESID 15 (T): HA 4.336 4.336 4.385 -0.049 RESID 15 (T): C 174.310 174.310 173.831 0.479 RESID 15 (T): CA 62.161 62.161 62.640 -0.479 RESID 15 (T): CB 69.603 69.603 68.551 1.052 RESID 15 (T): H 8.195 8.195 8.140 0.055 RESID 16 (V): N 123.406 123.406 124.011 -0.605 RESID 16 (V): HA 4.102 4.102 4.454 -0.352 RESID 16 (V): C 175.934 175.934 175.863 0.071 RESID 16 (V): CA 62.512 62.512 61.198 1.314 RESID 16 (V): CB 32.738 32.738 34.667 -1.929 RESID 16 (V): H 8.121 8.121 8.104 0.017 RESID 17 (V): N 125.445 125.445 125.251 0.194 RESID 17 (V): HA 4.085 4.085 4.209 -0.124 RESID 17 (V): C 176.102 176.102 175.783 0.319 RESID 17 (V): CA 62.279 62.279 63.349 -1.070 RESID 17 (V): CB 32.677 32.677 31.740 0.937 RESID 17 (V): H 8.293 8.293 8.389 -0.096 RESID 18 (K): N 126.281 126.281 120.862 5.419 RESID 18 (K): HA 4.342 4.342 4.121 0.221 RESID 18 (K): C 176.138 176.138 175.297 0.841 RESID 18 (K): CA 56.205 56.205 56.243 -0.038 RESID 18 (K): CB 33.146 33.146 31.955 1.191 RESID 18 (K): H 8.478 8.478 7.941 0.537 RESID 19 (D): N 121.904 121.904 119.730 2.174 RESID 19 (D): HA 4.564 4.564 4.470 0.094 RESID 19 (D): C 176.698 176.698 176.507 0.191 RESID 19 (D): CA 54.385 54.385 54.794 -0.409 RESID 19 (D): CB 41.223 41.223 40.809 0.414 RESID 19 (D): H 8.379 8.379 8.423 -0.044 RESID 20 (G): N 109.177 109.177 112.122 -2.945 RESID 20 (G): C 174.374 174.374 173.655 0.719 RESID 20 (G): CA 45.638 45.638 45.043 0.595 RESID 20 (G): H 8.390 8.390 8.123 0.267 RESID 21 (K): N 120.814 120.814 121.127 -0.313 RESID 21 (K): HA 4.389 4.389 4.456 -0.067 RESID 21 (K): C 177.041 177.041 175.621 1.420 RESID 21 (K): CA 56.576 56.576 56.240 0.336 RESID 21 (K): CB 33.090 33.090 33.946 -0.856 RESID 21 (K): H 8.229 8.229 8.353 -0.124 RESID 22 (T): N 115.105 115.105 118.446 -3.341 RESID 22 (T): HA 4.393 4.393 4.448 -0.055 RESID 22 (T): C 174.607 174.607 174.294 0.313 RESID 22 (T): CA 61.880 61.880 62.043 -0.163 RESID 22 (T): CB 69.736 69.736 69.447 0.289 RESID 22 (T): H 8.237 8.237 7.937 0.300 RESID 24 (S): HA 4.486 4.486 4.244 0.242 RESID 24 (S): C 174.299 174.299 174.563 -0.264 RESID 24 (S): CA 58.547 58.547 59.592 -1.045 RESID 24 (S): CB 63.787 63.787 61.303 2.484 RESID 25 (A): N 125.891 125.891 123.004 2.887 RESID 25 (A): HA 4.376 4.376 4.171 0.205 RESID 25 (A): C 177.660 177.660 177.894 -0.234 RESID 25 (A): CA 52.629 52.629 53.960 -1.331 RESID 25 (A): CB 19.291 19.291 19.445 -0.154 RESID 25 (A): H 8.328 8.328 7.657 0.671 RESID 26 (S): N 115.155 115.155 111.834 3.321 RESID 26 (S): HA 4.486 4.486 4.715 -0.229 RESID 26 (S): C 174.291 174.291 173.089 1.202 RESID 26 (S): CA 58.237 58.237 56.985 1.252 RESID 26 (S): CB 63.917 63.917 64.076 -0.159 RESID 26 (S): H 8.267 8.267 7.703 0.564 RESID 27 (T): N 118.324 118.324 112.487 5.837 RESID 27 (T): HA 4.627 4.627 4.115 0.512 RESID 27 (T): C 172.782 172.782 172.635 0.147 RESID 27 (T): CA 59.748 59.748 61.986 -2.238 RESID 27 (T): CB 69.702 69.702 67.234 2.468 RESID 27 (T): H 8.164 8.164 8.255 -0.091 RESID 28 (P): HA 4.403 4.403 4.510 -0.107 RESID 28 (P): C 176.630 176.630 175.770 0.860 RESID 28 (P): CA 63.250 63.250 62.533 0.717 RESID 28 (P): CB 32.165 32.165 31.220 0.945 RESID 29 (A): N 124.263 124.263 128.572 -4.309 RESID 29 (A): HA 4.349 4.349 4.388 -0.039 RESID 29 (A): C 177.974 177.974 178.778 -0.804 RESID 29 (A): CA 52.655 52.655 53.169 -0.514 RESID 29 (A): CB 19.277 19.277 19.893 -0.616 RESID 29 (A): H 8.432 8.432 8.159 0.273 RESID 30 (T): N 113.368 113.368 114.543 -1.175 RESID 30 (T): HA 4.281 4.281 4.314 -0.033 RESID 30 (T): C 174.257 174.257 174.052 0.205 RESID 30 (T): CA 61.656 61.656 63.793 -2.137 RESID 30 (T): CB 69.801 69.801 67.490 2.311 RESID 30 (T): H 8.106 8.106 8.341 -0.235 RESID 31 (R): N 124.700 124.700 120.177 4.523 RESID 31 (R): HA 4.650 4.650 4.851 -0.201 RESID 31 (R): C 174.094 174.094 175.235 -1.141 RESID 31 (R): CA 54.051 54.051 56.816 -2.765 RESID 31 (R): CB 30.374 30.374 28.797 1.577 RESID 31 (R): H 8.318 8.318 8.028 0.290 RESID 32 (P): HA 4.499 4.499 4.428 0.071 RESID 32 (P): C 177.065 177.065 178.789 -1.724 RESID 32 (P): CA 63.060 63.060 64.969 -1.909 RESID 32 (P): CB 32.157 32.157 31.306 0.851 RESID 33 (V): N 120.890 120.890 119.702 1.188 RESID 33 (V): HA 4.208 4.208 3.872 0.336 RESID 33 (V): C 176.668 176.668 176.987 -0.319 RESID 33 (V): CA 62.608 62.608 65.409 -2.801 RESID 33 (V): CB 32.747 32.747 31.633 1.114 RESID 33 (V): H 8.447 8.447 7.487 0.960 RESID 34 (T): N 116.709 116.709 113.573 3.136 RESID 34 (T): HA 4.377 4.377 4.638 -0.261 RESID 34 (T): C 174.791 174.791 174.408 0.383 RESID 34 (T): CA 61.700 61.700 61.075 0.625 RESID 34 (T): CB 69.697 69.697 67.032 2.665 RESID 34 (T): H 8.221 8.221 7.621 0.600 RESID 35 (G): N 111.182 111.182 110.570 0.612 RESID 35 (G): C 173.940 173.940 174.636 -0.696 RESID 35 (G): CA 45.656 45.656 44.946 0.710 RESID 35 (G): H 8.376 8.376 7.898 0.478 RESID 36 (S): N 116.779 116.779 118.762 -1.983 RESID 36 (S): HA 4.456 4.456 3.912 0.544 RESID 36 (S): C 173.880 173.880 173.905 -0.025 RESID 36 (S): CA 58.255 58.255 60.927 -2.672 RESID 36 (S): CB 64.195 64.195 61.913 2.282 RESID 36 (S): H 8.456 8.456 8.341 0.116 RESID 37 (W): N 121.744 121.744 123.273 -1.529 RESID 37 (W): HA 4.528 4.528 4.772 -0.244 RESID 37 (W): C 176.500 176.500 175.790 0.710 RESID 37 (W): CA 58.090 58.090 57.631 0.459 RESID 37 (W): CB 31.007 31.007 30.151 0.856 RESID 37 (W): H 8.171 8.171 7.709 0.462 RESID 38 (K): N 123.158 123.158 123.423 -0.265 RESID 38 (K): HA 4.626 4.626 4.860 -0.234 RESID 38 (K): C 172.839 172.839 174.643 -1.804 RESID 38 (K): CA 55.156 55.156 54.255 0.901 RESID 38 (K): CB 36.656 36.656 36.556 0.100 RESID 38 (K): H 8.736 8.736 8.715 0.021 RESID 39 (K): N 121.526 121.526 125.670 -4.144 RESID 39 (K): HA 4.740 4.740 4.103 0.637 RESID 39 (K): C 177.510 177.510 176.140 1.370 RESID 39 (K): CA 54.316 54.316 56.017 -1.702 RESID 39 (K): CB 33.357 33.357 31.821 1.536 RESID 39 (K): H 8.123 8.123 8.415 -0.292 RESID 40 (N): N 123.988 123.988 125.356 -1.368 RESID 40 (N): HA 5.056 5.056 4.739 0.317 RESID 40 (N): C 177.524 177.524 176.602 0.922 RESID 40 (N): CA 50.840 50.840 52.650 -1.810 RESID 40 (N): CB 39.156 39.156 40.429 -1.273 RESID 40 (N): H 8.583 8.583 9.021 -0.438 RESID 41 (Q): N 116.529 116.529 119.773 -3.244 RESID 41 (Q): HA 4.060 4.060 4.003 0.057 RESID 41 (Q): C 175.829 175.829 175.487 0.342 RESID 41 (Q): CA 57.761 57.761 58.095 -0.334 RESID 41 (Q): CB 27.947 27.947 28.023 -0.076 RESID 41 (Q): H 8.856 8.856 8.809 0.047 RESID 42 (Y): N 119.255 119.255 118.286 0.969 RESID 42 (Y): HA 4.651 4.651 4.621 0.030 RESID 42 (Y): C 175.782 175.782 176.218 -0.436 RESID 42 (Y): CA 57.120 57.120 57.705 -0.585 RESID 42 (Y): CB 38.118 38.118 37.810 0.308 RESID 42 (Y): H 7.604 7.604 7.475 0.129 RESID 43 (G): N 106.354 106.354 107.814 -1.460 RESID 43 (G): C 173.297 173.297 174.012 -0.715 RESID 43 (G): CA 45.163 45.163 45.626 -0.463 RESID 43 (G): H 7.993 7.993 8.207 -0.214 RESID 44 (T): N 120.062 120.062 117.972 2.090 RESID 44 (T): HA 4.176 4.176 4.451 -0.275 RESID 44 (T): C 173.969 173.969 174.080 -0.111 RESID 44 (T): CA 62.132 62.132 64.156 -2.024 RESID 44 (T): CB 68.989 68.989 69.367 -0.378 RESID 44 (T): H 7.781 7.781 7.403 0.378 RESID 45 (W): N 129.666 129.666 126.999 2.667 RESID 45 (W): HA 5.676 5.676 5.406 0.270 RESID 45 (W): C 175.999 175.999 176.286 -0.287 RESID 45 (W): CA 56.606 56.606 56.745 -0.139 RESID 45 (W): CB 30.641 30.641 30.482 0.159 RESID 45 (W): H 8.041 8.041 8.540 -0.499 RESID 46 (Y): N 122.938 122.938 119.444 3.494 RESID 46 (Y): HA 6.338 6.338 6.179 0.159 RESID 46 (Y): C 173.663 173.663 173.373 0.290 RESID 46 (Y): CA 56.307 56.307 55.212 1.095 RESID 46 (Y): CB 44.125 44.125 42.731 1.393 RESID 46 (Y): H 10.329 10.329 9.509 0.820 RESID 47 (K): N 118.986 118.986 117.738 1.248 RESID 47 (K): HA 4.771 4.771 4.646 0.125 RESID 47 (K): C 172.462 172.462 173.497 -1.035 RESID 47 (K): CA 53.712 53.712 53.279 0.433 RESID 47 (K): CB 34.118 34.118 34.946 -0.828 RESID 47 (K): H 8.923 8.923 9.110 -0.187 RESID 48 (P): HA 4.802 4.802 4.742 0.060 RESID 48 (P): C 176.747 176.747 175.815 0.932 RESID 48 (P): CA 62.665 62.665 62.797 -0.132 RESID 48 (P): CB 32.039 32.039 31.377 0.662 RESID 49 (E): N 125.285 125.285 122.640 2.645 RESID 49 (E): HA 3.988 3.988 4.400 -0.412 RESID 49 (E): C 170.927 170.927 174.439 -3.512 RESID 49 (E): CA 57.870 57.870 55.752 2.119 RESID 49 (E): CB 33.230 33.230 33.066 0.164 RESID 49 (E): H 7.771 7.771 8.347 -0.576 RESID 50 (N): N 122.328 122.328 123.544 -1.216 RESID 50 (N): HA 5.398 5.398 5.688 -0.290 RESID 50 (N): C 173.648 173.648 174.048 -0.400 RESID 50 (N): CA 51.686 51.686 52.106 -0.420 RESID 50 (N): CB 39.646 39.646 39.691 -0.045 RESID 50 (N): H 8.148 8.148 8.552 -0.404 RESID 51 (A): N 126.527 126.527 128.357 -1.830 RESID 51 (A): HA 4.453 4.453 4.469 -0.016 RESID 51 (A): C 172.872 172.872 174.509 -1.637 RESID 51 (A): CA 51.597 51.597 51.032 0.565 RESID 51 (A): CB 19.670 19.670 22.703 -3.033 RESID 51 (A): H 7.085 7.085 8.330 -1.245 RESID 52 (T): N 112.831 112.831 115.405 -2.574 RESID 52 (T): HA 5.167 5.167 5.054 0.113 RESID 52 (T): C 172.852 172.852 172.977 -0.125 RESID 52 (T): CA 62.232 62.232 61.721 0.511 RESID 52 (T): CB 71.068 71.068 70.431 0.637 RESID 52 (T): H 8.036 8.036 8.233 -0.197 RESID 53 (F): N 127.883 127.883 129.231 -1.348 RESID 53 (F): HA 5.323 5.323 5.263 0.060 RESID 53 (F): C 172.928 172.928 172.981 -0.053 RESID 53 (F): CA 55.275 55.275 55.533 -0.258 RESID 53 (F): CB 43.205 43.205 42.488 0.717 RESID 53 (F): H 9.714 9.714 9.643 0.071 RESID 54 (V): N 127.284 127.284 127.907 -0.623 RESID 54 (V): HA 4.320 4.320 4.275 0.045 RESID 54 (V): C 175.842 175.842 173.915 1.927 RESID 54 (V): CA 60.152 60.152 60.391 -0.239 RESID 54 (V): CB 31.738 31.738 32.591 -0.853 RESID 54 (V): H 8.583 8.583 8.800 -0.216 RESID 55 (N): N 125.723 125.723 125.311 0.412 RESID 55 (N): HA 4.160 4.160 4.137 0.023 RESID 55 (N): C 176.333 176.333 175.988 0.345 RESID 55 (N): CA 53.589 53.589 52.697 0.892 RESID 55 (N): CB 38.645 38.645 40.033 -1.388 RESID 55 (N): H 8.970 8.970 8.146 0.824 RESID 56 (G): N 114.389 114.389 112.140 2.249 RESID 56 (G): C 173.882 173.882 174.193 -0.311 RESID 56 (G): CA 44.676 44.676 45.974 -1.298 RESID 56 (G): H 8.360 8.360 8.283 0.077 RESID 57 (N): N 115.511 115.511 116.056 -0.545 RESID 57 (N): HA 4.511 4.511 4.702 -0.191 RESID 57 (N): C 174.741 174.741 174.718 0.023 RESID 57 (N): CA 54.213 54.213 52.999 1.214 RESID 57 (N): CB 38.629 38.629 38.789 -0.160 RESID 57 (N): H 8.149 8.149 8.536 -0.387 RESID 58 (Q): N 118.128 118.128 118.041 0.087 RESID 58 (Q): HA 4.960 4.960 4.816 0.144 RESID 58 (Q): C 172.603 172.603 173.217 -0.614 RESID 58 (Q): CA 52.633 52.633 52.540 0.093 RESID 58 (Q): CB 30.568 30.568 30.052 0.516 RESID 58 (Q): H 7.702 7.702 7.793 -0.091 RESID 59 (P): HA 4.940 4.940 4.742 0.198 RESID 59 (P): C 176.506 176.506 176.141 0.365 RESID 59 (P): CA 62.256 62.256 62.580 -0.324 RESID 59 (P): CB 32.660 32.660 32.420 0.240 RESID 60 (I): N 120.974 120.974 124.381 -3.407 RESID 60 (I): HA 4.274 4.274 4.315 -0.041 RESID 60 (I): C 175.190 175.190 175.140 0.050 RESID 60 (I): CA 60.687 60.687 60.202 0.485 RESID 60 (I): CB 42.745 42.745 41.209 1.536 RESID 60 (I): H 8.126 8.126 8.939 -0.813 RESID 61 (V): N 128.224 128.224 123.579 4.645 RESID 61 (V): HA 4.113 4.113 4.695 -0.582 RESID 61 (V): C 175.973 175.973 175.777 0.196 RESID 61 (V): CA 64.276 64.276 61.512 2.764 RESID 61 (V): CB 31.930 31.930 32.390 -0.460 RESID 61 (V): H 8.421 8.421 8.542 -0.121 RESID 62 (T): N 118.454 118.454 116.654 1.800 RESID 62 (T): HA 5.021 5.021 4.917 0.104 RESID 62 (T): C 174.936 174.936 174.011 0.925 RESID 62 (T): CA 61.286 61.286 60.175 1.111 RESID 62 (T): CB 71.133 71.133 72.141 -1.008 RESID 62 (T): H 7.989 7.989 9.051 -1.062 RESID 63 (R): N 118.225 118.225 119.756 -1.531 RESID 63 (R): HA 5.429 5.429 5.489 -0.060 RESID 63 (R): C 175.607 175.607 175.303 0.304 RESID 63 (R): CA 52.647 52.647 53.401 -0.754 RESID 63 (R): CB 33.603 33.603 32.909 0.694 RESID 63 (R): H 9.336 9.336 8.961 0.375 RESID 64 (I): N 119.746 119.746 121.129 -1.383 RESID 64 (I): HA 4.465 4.465 4.203 0.262 RESID 64 (I): C 179.206 179.206 177.278 1.928 RESID 64 (I): CA 60.189 60.189 60.936 -0.747 RESID 64 (I): CB 38.248 38.248 38.871 -0.623 RESID 64 (I): H 8.741 8.741 8.562 0.179 RESID 65 (G): N 116.059 116.059 115.953 0.106 RESID 65 (G): C 174.185 174.185 173.404 0.781 RESID 65 (G): CA 47.671 47.671 46.412 1.259 RESID 65 (G): H 9.316 9.316 9.287 0.029 RESID 66 (S): N 114.840 114.840 113.914 0.926 RESID 66 (S): HA 4.160 4.160 4.031 0.129 RESID 66 (S): C 170.281 170.281 171.262 -0.981 RESID 66 (S): CA 56.207 56.207 55.478 0.729 RESID 66 (S): CB 63.737 63.737 65.573 -1.836 RESID 66 (S): H 7.412 7.412 7.524 -0.112 RESID 67 (P): HA 2.639 2.639 3.585 -0.946 RESID 67 (P): C 170.030 170.030 173.984 -3.954 RESID 67 (P): CA 59.670 59.670 61.644 -1.974 RESID 67 (P): CB 25.910 25.910 31.140 -5.230 RESID 68 (F): N 111.778 111.778 119.161 -7.383 RESID 68 (F): HA 4.493 4.493 4.409 0.084 RESID 68 (F): C 177.055 177.055 174.905 2.150 RESID 68 (F): CA 55.628 55.628 57.079 -1.451 RESID 68 (F): CB 43.358 43.358 41.749 1.609 RESID 68 (F): H 6.610 6.610 7.130 -0.520 RESID 69 (L): N 119.491 119.491 121.131 -1.640 RESID 69 (L): HA 4.313 4.313 4.423 -0.110 RESID 69 (L): C 176.326 176.326 177.422 -1.096 RESID 69 (L): CA 56.231 56.231 56.397 -0.166 RESID 69 (L): CB 40.870 40.870 42.118 -1.248 RESID 69 (L): H 8.388 8.388 8.828 -0.440 RESID 70 (N): N 112.229 112.229 116.344 -4.115 RESID 70 (N): HA 4.842 4.842 4.680 0.162 RESID 70 (N): C 175.620 175.620 174.694 0.926 RESID 70 (N): CA 51.668 51.668 52.981 -1.313 RESID 70 (N): CB 37.653 37.653 38.843 -1.190 RESID 70 (N): H 7.675 7.675 8.115 -0.440 RESID 71 (A): N 123.955 123.955 124.196 -0.241 RESID 71 (A): HA 4.559 4.559 4.482 0.077 RESID 71 (A): C 174.274 174.274 175.447 -1.173 RESID 71 (A): CA 51.470 51.470 50.849 0.621 RESID 71 (A): CB 17.843 17.843 18.147 -0.304 RESID 71 (A): H 7.152 7.152 7.540 -0.389 RESID 72 (P): HA 4.413 4.413 4.341 0.072 RESID 72 (P): C 176.342 176.342 175.699 0.643 RESID 72 (P): CA 63.119 63.119 63.791 -0.673 RESID 72 (P): CB 32.156 32.156 31.780 0.376 RESID 73 (V): N 121.078 121.078 124.005 -2.927 RESID 73 (V): HA 4.284 4.284 4.648 -0.364 RESID 73 (V): C 177.864 177.864 177.041 0.823 RESID 73 (V): CA 63.277 63.277 60.865 2.412 RESID 73 (V): CB 32.724 32.724 34.577 -1.853 RESID 73 (V): H 8.328 8.328 8.193 0.135 RESID 74 (G): N 114.118 114.118 110.223 3.895 RESID 74 (G): C 173.963 173.963 173.631 0.332 RESID 74 (G): CA 44.785 44.785 44.774 0.011 RESID 74 (G): H 8.781 8.781 8.665 0.116 RESID 75 (G): N 107.324 107.324 110.260 -2.936 RESID 75 (G): C 173.460 173.460 172.373 1.087 RESID 75 (G): CA 43.748 43.748 44.318 -0.570 RESID 75 (G): H 7.278 7.278 7.689 -0.411 RESID 76 (N): N 119.682 119.682 122.605 -2.923 RESID 76 (N): HA 5.422 5.422 5.156 0.266 RESID 76 (N): C 175.760 175.760 173.715 2.045 RESID 76 (N): CA 52.277 52.277 52.312 -0.035 RESID 76 (N): CB 39.213 39.213 41.751 -2.538 RESID 76 (N): H 8.797 8.797 8.647 0.150 RESID 77 (L): N 129.545 129.545 124.983 4.562 RESID 77 (L): HA 4.871 4.871 5.086 -0.215 RESID 77 (L): C 174.374 174.374 174.328 0.046 RESID 77 (L): CA 52.214 52.214 50.901 1.313 RESID 77 (L): CB 43.071 43.071 45.155 -2.084 RESID 77 (L): H 10.083 10.083 8.874 1.209 RESID 78 (P): HA 4.329 4.329 4.563 -0.234 RESID 78 (P): C 177.553 177.553 176.023 1.530 RESID 78 (P): CA 62.581 62.581 62.051 0.530 RESID 78 (P): CB 32.721 32.721 32.753 -0.032 RESID 79 (A): N 125.294 125.294 121.707 3.587 RESID 79 (A): HA 4.260 4.260 4.040 0.220 RESID 79 (A): C 179.984 179.984 178.275 1.709 RESID 79 (A): CA 53.178 53.178 52.606 0.572 RESID 79 (A): CB 18.246 18.246 18.892 -0.646 RESID 79 (A): H 8.585 8.585 8.156 0.429 RESID 80 (G): N 110.970 110.970 110.715 0.255 RESID 80 (G): C 173.499 173.499 174.019 -0.520 RESID 80 (G): CA 45.954 45.954 44.824 1.131 RESID 80 (G): H 8.004 8.004 8.309 -0.305 RESID 81 (A): N 122.249 122.249 123.906 -1.657 RESID 81 (A): HA 4.251 4.251 4.396 -0.145 RESID 81 (A): C 175.709 175.709 176.154 -0.445 RESID 81 (A): CA 52.765 52.765 52.285 0.480 RESID 81 (A): CB 20.853 20.853 19.481 1.372 RESID 81 (A): H 7.363 7.363 7.298 0.065 RESID 82 (T): N 114.980 114.980 120.804 -5.824 RESID 82 (T): HA 5.171 5.171 4.944 0.227 RESID 82 (T): C 174.618 174.618 173.776 0.842 RESID 82 (T): CA 62.118 62.118 62.398 -0.280 RESID 82 (T): CB 70.555 70.555 69.230 1.325 RESID 82 (T): H 8.181 8.181 8.405 -0.224 RESID 83 (I): N 127.480 127.480 128.502 -1.022 RESID 83 (I): HA 4.404 4.404 4.491 -0.087 RESID 83 (I): C 173.926 173.926 174.182 -0.256 RESID 83 (I): CA 58.339 58.339 58.867 -0.528 RESID 83 (I): CB 42.228 42.228 41.444 0.784 RESID 83 (I): H 9.627 9.627 9.315 0.312 RESID 84 (V): N 128.246 128.246 128.198 0.048 RESID 84 (V): HA 4.673 4.673 4.499 0.174 RESID 84 (V): C 175.501 175.501 175.187 0.314 RESID 84 (V): CA 62.135 62.135 60.653 1.482 RESID 84 (V): CB 31.656 31.656 32.942 -1.286 RESID 84 (V): H 8.059 8.059 8.538 -0.479 RESID 85 (Y): N 126.862 126.862 125.957 0.905 RESID 85 (Y): HA 5.425 5.425 4.975 0.450 RESID 85 (Y): C 174.273 174.273 174.391 -0.118 RESID 85 (Y): CA 55.811 55.811 55.682 0.129 RESID 85 (Y): CB 42.276 42.276 40.315 1.961 RESID 85 (Y): H 8.840 8.840 8.666 0.174 RESID 86 (D): N 115.086 115.086 119.602 -4.516 RESID 86 (D): HA 5.468 5.468 4.750 0.718 RESID 86 (D): C 177.943 177.943 176.311 1.632 RESID 86 (D): CA 54.203 54.203 54.032 0.171 RESID 86 (D): CB 43.575 43.575 42.680 0.895 RESID 86 (D): H 8.843 8.843 8.639 0.204 RESID 87 (E): N 124.208 124.208 119.569 4.639 RESID 87 (E): HA 5.115 5.115 5.066 0.049 RESID 87 (E): C 173.613 173.613 174.331 -0.718 RESID 87 (E): CA 55.772 55.772 55.706 0.066 RESID 87 (E): CB 35.507 35.507 34.000 1.507 RESID 87 (E): H 8.121 8.121 7.854 0.267 RESID 88 (V): N 121.754 121.754 125.810 -4.056 RESID 88 (V): HA 5.714 5.714 4.821 0.893 RESID 88 (V): C 175.480 175.480 174.872 0.608 RESID 88 (V): CA 59.770 59.770 61.388 -1.618 RESID 88 (V): CB 35.644 35.644 34.508 1.136 RESID 88 (V): H 8.822 8.822 9.130 -0.308 RESID 89 (C): N 118.234 118.234 125.861 -7.627 RESID 89 (C): HA 6.299 6.299 5.799 0.500 RESID 89 (C): C 174.126 174.126 174.069 0.057 RESID 89 (C): CA 56.085 56.085 56.758 -0.673 RESID 89 (C): CB 33.104 33.104 31.069 2.035 RESID 89 (C): H 9.404 9.404 9.569 -0.165 RESID 90 (I): N 122.085 122.085 124.634 -2.549 RESID 90 (I): HA 5.233 5.233 4.464 0.769 RESID 90 (I): C 176.210 176.210 174.354 1.856 RESID 90 (I): CA 61.559 61.559 60.946 0.613 RESID 90 (I): CB 41.489 41.489 38.992 2.497 RESID 90 (I): H 9.773 9.773 9.487 0.286 RESID 91 (Q): N 125.884 125.884 128.114 -2.230 RESID 91 (Q): HA 4.619 4.619 4.787 -0.168 RESID 91 (Q): C 176.019 176.019 174.140 1.879 RESID 91 (Q): CA 55.222 55.222 53.645 1.577 RESID 91 (Q): CB 31.193 31.193 31.683 -0.490 RESID 91 (Q): H 8.910 8.910 8.488 0.422 RESID 92 (A): N 131.300 131.300 129.444 1.856 RESID 92 (A): HA 4.524 4.524 4.164 0.360 RESID 92 (A): C 178.514 178.514 177.792 0.722 RESID 92 (A): CA 53.466 53.466 53.825 -0.359 RESID 92 (A): CB 18.269 18.269 18.031 0.238 RESID 92 (A): H 9.888 9.888 8.770 1.118 RESID 93 (G): N 107.622 107.622 113.522 -5.900 RESID 93 (G): C 174.796 174.796 173.475 1.321 RESID 93 (G): CA 46.470 46.470 45.167 1.303 RESID 93 (G): H 9.675 9.675 8.598 1.077 RESID 94 (H): N 118.233 118.233 120.201 -1.968 RESID 94 (H): HA 4.826 4.826 5.123 -0.297 RESID 94 (H): C 173.575 173.575 172.684 0.891 RESID 94 (H): CA 56.220 56.220 55.833 0.387 RESID 94 (H): CB 31.733 31.733 34.163 -2.430 RESID 94 (H): H 8.337 8.337 8.487 -0.150 RESID 95 (I): N 118.964 118.964 121.704 -2.740 RESID 95 (I): HA 5.211 5.211 4.399 0.812 RESID 95 (I): C 174.555 174.555 173.764 0.791 RESID 95 (I): CA 60.982 60.982 60.103 0.879 RESID 95 (I): CB 38.783 38.783 40.091 -1.308 RESID 95 (I): H 8.116 8.116 8.028 0.088 RESID 96 (W): N 127.092 127.092 129.548 -2.456 RESID 96 (W): HA 5.477 5.477 5.545 -0.068 RESID 96 (W): C 176.216 176.216 176.185 0.031 RESID 96 (W): CA 54.243 54.243 54.949 -0.706 RESID 96 (W): CB 31.768 31.768 31.463 0.305 RESID 96 (W): H 9.869 9.869 9.281 0.588 RESID 97 (I): N 113.283 113.283 119.528 -6.245 RESID 97 (I): HA 5.472 5.472 5.087 0.385 RESID 97 (I): C 175.278 175.278 175.522 -0.244 RESID 97 (I): CA 59.184 59.184 59.355 -0.171 RESID 97 (I): CB 39.649 39.649 38.603 1.046 RESID 97 (I): H 8.893 8.893 8.994 -0.101 RESID 98 (G): N 109.684 109.684 114.650 -4.966 RESID 98 (G): C 172.048 172.048 172.626 -0.578 RESID 98 (G): CA 45.120 45.120 44.105 1.015 RESID 98 (G): H 9.043 9.043 8.912 0.131 RESID 99 (Y): N 117.809 117.809 120.416 -2.607 RESID 99 (Y): HA 4.908 4.908 4.937 -0.029 RESID 99 (Y): C 172.626 172.626 173.468 -0.842 RESID 99 (Y): CA 56.259 56.259 54.842 1.417 RESID 99 (Y): CB 40.147 40.147 40.993 -0.846 RESID 99 (Y): H 8.434 8.434 8.261 0.173 RESID 100 (N): N 117.139 117.139 121.134 -3.995 RESID 100 (N): HA 5.286 5.286 4.899 0.387 RESID 100 (N): C 175.315 175.315 175.267 0.048 RESID 100 (N): CA 51.986 51.986 52.789 -0.803 RESID 100 (N): CB 39.375 39.375 39.785 -0.410 RESID 100 (N): H 8.844 8.844 8.584 0.260 RESID 101 (A): N 126.218 126.218 129.143 -2.925 RESID 101 (A): HA 4.637 4.637 4.716 -0.079 RESID 101 (A): C 179.095 179.095 178.625 0.470 RESID 101 (A): CA 51.212 51.212 50.908 0.304 RESID 101 (A): CB 20.642 20.642 20.014 0.628 RESID 101 (A): H 8.870 8.870 9.067 -0.197 RESID 102 (Y): N 121.067 121.067 117.701 3.366 RESID 102 (Y): HA 4.339 4.339 4.378 -0.039 RESID 102 (Y): C 175.986 175.986 176.026 -0.040 RESID 102 (Y): CA 60.144 60.144 59.217 0.928 RESID 102 (Y): CB 37.653 37.653 37.695 -0.042 RESID 102 (Y): H 8.720 8.720 8.574 0.146 RESID 103 (N): N 115.289 115.289 118.253 -2.964 RESID 103 (N): HA 4.412 4.412 4.740 -0.328 RESID 103 (N): C 175.963 175.963 176.212 -0.249 RESID 103 (N): CA 52.246 52.246 52.861 -0.615 RESID 103 (N): CB 37.245 37.245 39.114 -1.869 RESID 103 (N): H 7.490 7.490 7.795 -0.305 RESID 104 (G): N 107.204 107.204 106.850 0.354 RESID 104 (G): C 174.620 174.620 172.926 1.694 RESID 104 (G): CA 45.128 45.128 45.069 0.059 RESID 104 (G): H 8.020 8.020 8.328 -0.308 RESID 105 (N): N 118.581 118.581 117.223 1.358 RESID 105 (N): HA 4.576 4.576 4.673 -0.097 RESID 105 (N): C 173.805 173.805 174.413 -0.608 RESID 105 (N): CA 53.030 53.030 51.426 1.604 RESID 105 (N): CB 38.984 38.984 39.085 -0.101 RESID 105 (N): H 7.703 7.703 7.887 -0.184 RESID 106 (R): N 123.191 123.191 121.968 1.223 RESID 106 (R): HA 4.564 4.564 4.611 -0.047 RESID 106 (R): C 174.360 174.360 175.125 -0.765 RESID 106 (R): CA 54.662 54.662 55.706 -1.044 RESID 106 (R): CB 30.607 30.607 29.656 0.951 RESID 106 (R): H 8.635 8.635 8.608 0.027 RESID 107 (V): N 128.482 128.482 126.763 1.719 RESID 107 (V): HA 4.553 4.553 4.523 0.030 RESID 107 (V): C 172.290 172.290 173.976 -1.686 RESID 107 (V): CA 60.684 60.684 60.834 -0.151 RESID 107 (V): CB 34.477 34.477 34.160 0.318 RESID 107 (V): H 8.668 8.668 8.487 0.181 RESID 108 (Y): N 119.055 119.055 123.299 -4.244 RESID 108 (Y): HA 5.493 5.493 5.596 -0.103 RESID 108 (Y): C 175.215 175.215 175.403 -0.188 RESID 108 (Y): CA 56.572 56.572 56.282 0.290 RESID 108 (Y): CB 42.435 42.435 41.135 1.300 RESID 108 (Y): H 8.944 8.944 9.248 -0.304 RESID 109 (C): N 124.377 124.377 122.637 1.740 RESID 109 (C): HA 5.445 5.445 5.117 0.328 RESID 109 (C): C 171.899 171.899 173.551 -1.652 RESID 109 (C): CA 54.165 54.165 55.491 -1.326 RESID 109 (C): CB 29.803 29.803 31.175 -1.372 RESID 109 (C): H 9.675 9.675 8.939 0.736 RESID 110 (P): HA 4.179 4.179 3.207 0.972 RESID 110 (P): C 175.490 175.490 177.113 -1.623 RESID 110 (P): CA 62.598 62.598 63.959 -1.361 RESID 110 (P): CB 29.456 29.456 30.906 -1.450 RESID 111 (V): N 109.293 109.293 111.897 -2.604 RESID 111 (V): HA 4.409 4.409 3.500 0.909 RESID 111 (V): C 173.598 173.598 174.206 -0.608 RESID 111 (V): CA 61.093 61.093 65.110 -4.017 RESID 111 (V): CB 33.521 33.521 29.781 3.740 RESID 111 (V): H 8.382 8.382 7.582 0.800 RESID 112 (R): N 110.825 110.825 115.149 -4.324 RESID 112 (R): HA 3.158 3.158 4.579 -1.421 RESID 112 (R): C 175.480 175.480 175.041 0.439 RESID 112 (R): CA 54.449 54.449 53.813 0.636 RESID 112 (R): CB 32.146 32.146 33.481 -1.335 RESID 112 (R): H 6.735 6.735 7.897 -1.162 RESID 113 (T): N 111.002 111.002 118.207 -7.205 RESID 113 (T): HA 4.238 4.238 3.767 0.471 RESID 113 (T): C 174.123 174.123 173.782 0.341 RESID 113 (T): CA 62.468 62.468 64.284 -1.817 RESID 113 (T): CB 70.502 70.502 68.892 1.610 RESID 113 (T): H 8.898 8.898 7.722 1.176 RESID 114 (C): N 119.522 119.522 123.787 -4.265 RESID 114 (C): HA 4.515 4.515 5.338 -0.823 RESID 114 (C): C 172.669 172.669 172.990 -0.321 RESID 114 (C): CA 59.617 59.617 57.813 1.804 RESID 114 (C): CB 29.545 29.545 31.639 -2.094 RESID 114 (C): H 7.936 7.936 8.486 -0.550 RESID 115 (Q): N 129.342 129.342 123.487 5.855 RESID 115 (Q): HA 4.628 4.628 4.589 0.039 RESID 115 (Q): C 175.456 175.456 174.406 1.050 RESID 115 (Q): CA 54.242 54.242 54.629 -0.387 RESID 115 (Q): CB 31.176 31.176 31.712 -0.536 RESID 115 (Q): H 7.963 7.963 8.846 -0.883 RESID 116 (G): N 112.311 112.311 109.570 2.741 RESID 116 (G): C 171.907 171.907 171.948 -0.041 RESID 116 (G): CA 44.217 44.217 45.586 -1.369 RESID 116 (G): H 8.591 8.591 8.284 0.307 RESID 117 (V): N 110.113 110.113 119.478 -9.365 RESID 117 (V): HA 4.138 4.138 4.141 -0.003 RESID 117 (V): C 171.857 171.857 173.577 -1.720 RESID 117 (V): CA 57.957 57.957 58.255 -0.298 RESID 117 (V): CB 32.549 32.549 34.797 -2.248 RESID 117 (V): H 7.745 7.745 7.697 0.048 RESID 118 (P): HA 4.496 4.496 3.888 0.608 RESID 118 (P): CA 61.490 61.490 62.429 -0.939 RESID 118 (P): CB 29.760 29.760 30.779 -1.019 RESID 119 (P): HA 4.376 4.376 4.156 0.220 RESID 119 (P): C 176.006 176.006 176.432 -0.426 RESID 119 (P): CA 64.156 64.156 63.637 0.519 RESID 119 (P): CB 34.035 34.035 32.598 1.437 RESID 120 (N): N 124.472 124.472 119.778 4.694 RESID 120 (N): HA 4.904 4.904 4.613 0.291 RESID 120 (N): C 172.963 172.963 173.768 -0.805 RESID 120 (N): CA 53.115 53.115 53.058 0.057 RESID 120 (N): CB 39.227 39.227 38.342 0.885 RESID 120 (N): H 8.414 8.414 7.733 0.681 RESID 121 (H): N 120.276 120.276 119.581 0.695 RESID 121 (H): HA 4.427 4.427 4.830 -0.403 RESID 121 (H): C 174.788 174.788 174.143 0.645 RESID 121 (H): CA 55.700 55.700 53.686 2.014 RESID 121 (H): CB 30.708 30.708 29.537 1.171 RESID 121 (H): H 8.591 8.591 7.902 0.689 RESID 122 (I): N 120.474 120.474 126.533 -6.059 RESID 122 (I): HA 4.345 4.345 4.359 -0.014 RESID 122 (I): C 174.718 174.718 174.590 0.128 RESID 122 (I): CA 58.130 58.130 58.415 -0.285 RESID 122 (I): CB 39.770 39.770 38.176 1.593 RESID 122 (I): H 8.883 8.883 8.177 0.706 RESID 123 (P): HA 4.496 4.496 5.371 -0.875 RESID 123 (P): C 177.104 177.104 176.106 0.998 RESID 123 (P): CA 62.607 62.607 61.708 0.899 RESID 123 (P): CB 32.529 32.529 33.185 -0.656 RESID 124 (G): N 111.030 111.030 107.151 3.879 RESID 124 (G): C 173.906 173.906 173.175 0.731 RESID 124 (G): CA 43.117 43.117 44.624 -1.507 RESID 124 (G): H 8.553 8.553 8.201 0.352 RESID 125 (V): N 121.916 121.916 122.603 -0.687 RESID 125 (V): HA 3.920 3.920 3.931 -0.011 RESID 125 (V): C 176.148 176.148 174.926 1.222 RESID 125 (V): CA 63.638 63.638 62.619 1.019 RESID 125 (V): CB 32.118 32.118 32.136 -0.018 RESID 125 (V): H 8.493 8.493 8.164 0.329 RESID 126 (A): N 127.872 127.872 129.787 -1.915 RESID 126 (A): HA 4.490 4.490 4.481 0.009 RESID 126 (A): C 179.447 179.447 177.174 2.273 RESID 126 (A): CA 52.669 52.669 50.893 1.776 RESID 126 (A): CB 20.628 20.628 20.779 -0.151 RESID 126 (A): H 8.835 8.835 8.437 0.398 RESID 127 (W): N 121.928 121.928 122.745 -0.817 RESID 127 (W): HA 5.113 5.113 4.949 0.164 RESID 127 (W): C 174.684 174.684 175.693 -1.009 RESID 127 (W): CA 55.629 55.629 55.877 -0.248 RESID 127 (W): CB 28.154 28.154 30.317 -2.163 RESID 127 (W): H 8.555 8.555 8.680 -0.125 RESID 128 (G): N 103.981 103.981 105.709 -1.728 RESID 128 (G): C 171.694 171.694 172.521 -0.827 RESID 128 (G): CA 45.689 45.689 44.730 0.959 RESID 128 (G): H 7.280 7.280 7.585 -0.305 RESID 129 (V): N 119.078 119.078 120.114 -1.036 RESID 129 (V): HA 4.343 4.343 4.390 -0.047 RESID 129 (V): C 173.255 173.255 174.690 -1.435 RESID 129 (V): CA 60.661 60.661 61.175 -0.514 RESID 129 (V): CB 35.551 35.551 34.350 1.201 RESID 129 (V): H 8.274 8.274 8.419 -0.145 RESID 130 (F): N 122.633 122.633 125.000 -2.367 RESID 130 (F): HA 5.544 5.544 5.514 0.030 RESID 130 (F): C 175.771 175.771 175.507 0.264 RESID 130 (F): CA 57.176 57.176 56.897 0.279 RESID 130 (F): CB 40.670 40.670 41.471 -0.801 RESID 130 (F): H 8.464 8.464 8.725 -0.261 N HA C CA CB H RESID 3 (A): 3.967 0.353 0.161 -1.631 1.501 -0.028 RESID 4 (K): 2.527 -0.203 0.736 0.467 -1.729 -0.413 RESID 5 (N): -0.529 -0.145 1.743 0.047 0.799 0.095 RESID 6 (Y): -2.899 -0.193 -0.038 0.454 -0.272 -0.525 RESID 7 (M): 1.583 -0.198 -0.374 0.141 -0.475 0.086 RESID 8 (D): -1.163 0.021 0.569 0.008 0.277 0.234 RESID 9 (K): -5.670 0.008 0.620 0.130 -0.154 0.304 RESID 10 (G): -3.107 ----- 0.557 0.793 ----- -0.184 RESID 11 (T): 0.245 0.557 0.482 -0.770 2.525 0.323 RESID 12 (S): -3.067 0.085 0.602 -1.145 0.042 -0.965 RESID 13 (S): -2.874 -0.288 1.126 0.524 -0.576 0.099 RESID 14 (S): 1.579 0.280 1.251 -0.663 0.921 -0.206 RESID 15 (T): -2.488 -0.049 0.479 -0.479 1.052 0.055 RESID 16 (V): -0.605 -0.352 0.071 1.314 -1.929 0.017 RESID 17 (V): 0.194 -0.124 0.319 -1.070 0.937 -0.096 RESID 18 (K): 5.419 0.221 0.841 -0.038 1.191 0.537 RESID 19 (D): 2.174 0.094 0.191 -0.409 0.414 -0.044 RESID 20 (G): -2.945 ----- 0.719 0.595 ----- 0.267 RESID 21 (K): -0.313 -0.067 1.420 0.336 -0.856 -0.124 RESID 22 (T): -3.341 -0.055 0.313 -0.163 0.289 0.300 RESID 24 (S): ----- 0.242 -0.264 -1.045 2.484 ----- RESID 25 (A): 2.887 0.205 -0.234 -1.331 -0.154 0.671 RESID 26 (S): 3.321 -0.229 1.202 1.252 -0.159 0.564 RESID 27 (T): 5.837 0.512 0.147 -2.238 2.468 -0.091 RESID 28 (P): ----- -0.107 0.860 0.717 0.945 ----- RESID 29 (A): -4.309 -0.039 -0.804 -0.514 -0.616 0.273 RESID 30 (T): -1.175 -0.033 0.205 -2.137 2.311 -0.235 RESID 31 (R): 4.523 -0.201 -1.141 -2.765 1.577 0.290 RESID 32 (P): ----- 0.071 -1.724 -1.909 0.851 ----- RESID 33 (V): 1.188 0.336 -0.319 -2.801 1.114 0.960 RESID 34 (T): 3.136 -0.261 0.383 0.625 2.665 0.600 RESID 35 (G): 0.612 ----- -0.696 0.710 ----- 0.478 RESID 36 (S): -1.983 0.544 -0.025 -2.672 2.282 0.116 RESID 37 (W): -1.529 -0.244 0.710 0.459 0.856 0.462 RESID 38 (K): -0.265 -0.234 -1.804 0.901 0.100 0.021 RESID 39 (K): -4.144 0.637 1.370 -1.702 1.536 -0.292 RESID 40 (N): -1.368 0.317 0.922 -1.810 -1.273 -0.438 RESID 41 (Q): -3.244 0.057 0.342 -0.334 -0.076 0.047 RESID 42 (Y): 0.969 0.030 -0.436 -0.585 0.308 0.129 RESID 43 (G): -1.460 ----- -0.715 -0.463 ----- -0.214 RESID 44 (T): 2.090 -0.275 -0.111 -2.024 -0.378 0.378 RESID 45 (W): 2.667 0.270 -0.287 -0.139 0.159 -0.499 RESID 46 (Y): 3.494 0.159 0.290 1.095 1.393 0.820 RESID 47 (K): 1.248 0.125 -1.035 0.433 -0.828 -0.187 RESID 48 (P): ----- 0.060 0.932 -0.132 0.662 ----- RESID 49 (E): 2.645 -0.412 -3.512 2.119 0.164 -0.576 RESID 50 (N): -1.216 -0.290 -0.400 -0.420 -0.045 -0.404 RESID 51 (A): -1.830 -0.016 -1.637 0.565 -3.033 -1.245 RESID 52 (T): -2.574 0.113 -0.125 0.511 0.637 -0.197 RESID 53 (F): -1.348 0.060 -0.053 -0.258 0.717 0.071 RESID 54 (V): -0.623 0.045 1.927 -0.239 -0.853 -0.216 RESID 55 (N): 0.412 0.023 0.345 0.892 -1.388 0.824 RESID 56 (G): 2.249 ----- -0.311 -1.298 ----- 0.077 RESID 57 (N): -0.545 -0.191 0.023 1.214 -0.160 -0.387 RESID 58 (Q): 0.087 0.144 -0.614 0.093 0.516 -0.091 RESID 59 (P): ----- 0.198 0.365 -0.324 0.240 ----- RESID 60 (I): -3.407 -0.041 0.050 0.485 1.536 -0.813 RESID 61 (V): 4.645 -0.582 0.196 2.764 -0.460 -0.121 RESID 62 (T): 1.800 0.104 0.925 1.111 -1.008 -1.062 RESID 63 (R): -1.531 -0.060 0.304 -0.754 0.694 0.375 RESID 64 (I): -1.383 0.262 1.928 -0.747 -0.623 0.179 RESID 65 (G): 0.106 ----- 0.781 1.259 ----- 0.029 RESID 66 (S): 0.926 0.129 -0.981 0.729 -1.836 -0.112 RESID 67 (P): ----- -0.946 -3.954 -1.974 -5.230 ----- RESID 68 (F): -7.383 0.084 2.150 -1.451 1.609 -0.520 RESID 69 (L): -1.640 -0.110 -1.096 -0.166 -1.248 -0.440 RESID 70 (N): -4.115 0.162 0.926 -1.313 -1.190 -0.440 RESID 71 (A): -0.241 0.077 -1.173 0.621 -0.304 -0.389 RESID 72 (P): ----- 0.072 0.643 -0.673 0.376 ----- RESID 73 (V): -2.927 -0.364 0.823 2.412 -1.853 0.135 RESID 74 (G): 3.895 ----- 0.332 0.011 ----- 0.116 RESID 75 (G): -2.936 ----- 1.087 -0.570 ----- -0.411 RESID 76 (N): -2.923 0.266 2.045 -0.035 -2.538 0.150 RESID 77 (L): 4.562 -0.215 0.046 1.313 -2.084 1.209 RESID 78 (P): ----- -0.234 1.530 0.530 -0.032 ----- RESID 79 (A): 3.587 0.220 1.709 0.572 -0.646 0.429 RESID 80 (G): 0.255 ----- -0.520 1.131 ----- -0.305 RESID 81 (A): -1.657 -0.145 -0.445 0.480 1.372 0.065 RESID 82 (T): -5.824 0.227 0.842 -0.280 1.325 -0.224 RESID 83 (I): -1.022 -0.087 -0.256 -0.528 0.784 0.312 RESID 84 (V): 0.048 0.174 0.314 1.482 -1.286 -0.479 RESID 85 (Y): 0.905 0.450 -0.118 0.129 1.961 0.174 RESID 86 (D): -4.516 0.718 1.632 0.171 0.895 0.204 RESID 87 (E): 4.639 0.049 -0.718 0.066 1.507 0.267 RESID 88 (V): -4.056 0.893 0.608 -1.618 1.136 -0.308 RESID 89 (C): -7.627 0.500 0.057 -0.673 2.035 -0.165 RESID 90 (I): -2.549 0.769 1.856 0.613 2.497 0.286 RESID 91 (Q): -2.230 -0.168 1.879 1.577 -0.490 0.422 RESID 92 (A): 1.856 0.360 0.722 -0.359 0.238 1.118 RESID 93 (G): -5.900 ----- 1.321 1.303 ----- 1.077 RESID 94 (H): -1.968 -0.297 0.891 0.387 -2.430 -0.150 RESID 95 (I): -2.740 0.812 0.791 0.879 -1.308 0.088 RESID 96 (W): -2.456 -0.068 0.031 -0.706 0.305 0.588 RESID 97 (I): -6.245 0.385 -0.244 -0.171 1.046 -0.101 RESID 98 (G): -4.966 ----- -0.578 1.015 ----- 0.131 RESID 99 (Y): -2.607 -0.029 -0.842 1.417 -0.846 0.173 RESID 100 (N): -3.995 0.387 0.048 -0.803 -0.410 0.260 RESID 101 (A): -2.925 -0.079 0.470 0.304 0.628 -0.197 RESID 102 (Y): 3.366 -0.039 -0.040 0.928 -0.042 0.146 RESID 103 (N): -2.964 -0.328 -0.249 -0.615 -1.869 -0.305 RESID 104 (G): 0.354 ----- 1.694 0.059 ----- -0.308 RESID 105 (N): 1.358 -0.097 -0.608 1.604 -0.101 -0.184 RESID 106 (R): 1.223 -0.047 -0.765 -1.044 0.951 0.027 RESID 107 (V): 1.719 0.030 -1.686 -0.151 0.318 0.181 RESID 108 (Y): -4.244 -0.103 -0.188 0.290 1.300 -0.304 RESID 109 (C): 1.740 0.328 -1.652 -1.326 -1.372 0.736 RESID 110 (P): ----- 0.972 -1.623 -1.361 -1.450 ----- RESID 111 (V): -2.604 0.909 -0.608 -4.017 3.740 0.800 RESID 112 (R): -4.324 -1.421 0.439 0.636 -1.335 -1.162 RESID 113 (T): -7.205 0.471 0.341 -1.817 1.610 1.176 RESID 114 (C): -4.265 -0.823 -0.321 1.804 -2.094 -0.550 RESID 115 (Q): 5.855 0.039 1.050 -0.387 -0.536 -0.883 RESID 116 (G): 2.741 ----- -0.041 -1.369 ----- 0.307 RESID 117 (V): -9.365 -0.003 -1.720 -0.298 -2.248 0.048 RESID 118 (P): ----- 0.608 ----- -0.939 -1.019 ----- RESID 119 (P): ----- 0.220 -0.426 0.519 1.437 ----- RESID 120 (N): 4.694 0.291 -0.805 0.057 0.885 0.681 RESID 121 (H): 0.695 -0.403 0.645 2.014 1.171 0.689 RESID 122 (I): -6.059 -0.014 0.128 -0.285 1.593 0.706 RESID 123 (P): ----- -0.875 0.998 0.899 -0.656 ----- RESID 124 (G): 3.879 ----- 0.731 -1.507 ----- 0.352 RESID 125 (V): -0.687 -0.011 1.222 1.019 -0.018 0.329 RESID 126 (A): -1.915 0.009 2.273 1.776 -0.151 0.398 RESID 127 (W): -0.817 0.164 -1.009 -0.248 -2.163 -0.125 RESID 128 (G): -1.728 ----- -0.827 0.959 ----- -0.305 RESID 129 (V): -1.036 -0.047 -1.435 -0.514 1.201 -0.145 RESID 130 (F): -2.367 0.030 0.264 0.279 -0.801 -0.261 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 115 Average Difference: 0.766 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 143 Average Difference: -0.054 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 127 Average Difference: -0.120 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 128 Average Difference: 0.087 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 113 Average Difference: -0.106 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 115 Average Difference: -0.044 +/- 0.471 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.607 0.159 RESID 2 (N): C 174.930 174.930 175.709 -0.779 RESID 2 (N): CA 53.209 53.209 54.422 -1.213 RESID 2 (N): CB 39.213 39.213 38.820 0.393 RESID 3 (A): N 124.643 124.643 122.849 1.794 RESID 3 (A): HA 4.264 4.264 4.429 -0.165 RESID 3 (A): C 177.790 177.790 177.176 0.614 RESID 3 (A): CA 52.837 52.837 51.939 0.898 RESID 3 (A): CB 19.240 19.240 18.209 1.031 RESID 3 (A): H 8.386 8.386 8.014 0.371 RESID 4 (K): N 120.203 120.203 122.216 -2.013 RESID 4 (K): HA 4.223 4.223 4.140 0.083 RESID 4 (K): C 176.230 176.230 176.363 -0.133 RESID 4 (K): CA 56.534 56.534 57.507 -0.973 RESID 4 (K): CB 32.811 32.811 32.805 0.006 RESID 4 (K): H 8.300 8.300 8.398 -0.098 RESID 5 (N): N 119.229 119.229 116.167 3.062 RESID 5 (N): HA 4.668 4.668 4.953 -0.285 RESID 5 (N): C 175.033 175.033 174.161 0.872 RESID 5 (N): CA 53.125 53.125 52.331 0.794 RESID 5 (N): CB 38.777 38.777 39.892 -1.115 RESID 5 (N): H 8.320 8.320 8.056 0.264 RESID 6 (Y): N 120.593 120.593 124.396 -3.803 RESID 6 (Y): HA 4.510 4.510 4.447 0.063 RESID 6 (Y): C 175.554 175.554 177.008 -1.454 RESID 6 (Y): CA 58.213 58.213 60.344 -2.131 RESID 6 (Y): CB 38.601 38.601 39.068 -0.467 RESID 6 (Y): H 8.087 8.087 8.508 -0.421 RESID 7 (M): N 121.477 121.477 116.945 4.532 RESID 7 (M): HA 4.391 4.391 4.619 -0.228 RESID 7 (M): C 175.609 175.609 175.117 0.492 RESID 7 (M): CA 55.494 55.494 55.861 -0.367 RESID 7 (M): CB 32.970 32.970 33.076 -0.106 RESID 7 (M): H 8.121 8.121 8.175 -0.054 RESID 8 (D): N 121.704 121.704 120.323 1.381 RESID 8 (D): HA 4.555 4.555 4.420 0.135 RESID 8 (D): C 176.344 176.344 174.420 1.924 RESID 8 (D): CA 54.471 54.471 54.462 0.009 RESID 8 (D): CB 41.322 41.322 41.121 0.201 RESID 8 (D): H 8.189 8.189 8.237 -0.048 RESID 9 (K): N 122.168 122.168 125.661 -3.493 RESID 9 (K): HA 4.307 4.307 4.577 -0.270 RESID 9 (K): C 177.267 177.267 175.965 1.302 RESID 9 (K): CA 56.622 56.622 55.082 1.540 RESID 9 (K): CB 32.765 32.765 32.667 0.098 RESID 9 (K): H 8.335 8.335 8.296 0.039 RESID 10 (G): N 109.505 109.505 114.105 -4.600 RESID 10 (G): C 174.568 174.568 173.771 0.797 RESID 10 (G): CA 45.583 45.583 45.464 0.119 RESID 10 (G): H 8.497 8.497 8.585 -0.088 RESID 11 (T): N 113.312 113.312 112.994 0.318 RESID 11 (T): HA 4.396 4.396 4.524 -0.128 RESID 11 (T): C 174.719 174.719 173.984 0.735 RESID 11 (T): CA 61.779 61.779 61.763 0.016 RESID 11 (T): CB 69.963 69.963 69.762 0.201 RESID 11 (T): H 8.081 8.081 7.574 0.507 RESID 12 (S): N 118.272 118.272 121.837 -3.565 RESID 12 (S): HA 4.499 4.499 4.757 -0.258 RESID 12 (S): C 174.766 174.766 174.136 0.630 RESID 12 (S): CA 58.432 58.432 58.194 0.238 RESID 12 (S): CB 63.986 63.986 63.488 0.498 RESID 12 (S): H 8.413 8.413 8.654 -0.241 RESID 13 (S): N 118.106 118.106 117.076 1.030 RESID 13 (S): HA 4.518 4.518 4.173 0.345 RESID 13 (S): C 174.674 174.674 173.466 1.208 RESID 13 (S): CA 58.607 58.607 59.672 -1.065 RESID 13 (S): CB 63.869 63.869 62.349 1.520 RESID 13 (S): H 8.414 8.414 7.928 0.486 RESID 14 (S): N 117.724 117.724 120.826 -3.102 RESID 14 (S): HA 4.535 4.535 4.659 -0.124 RESID 14 (S): C 174.743 174.743 173.879 0.864 RESID 14 (S): CA 58.630 58.630 58.027 0.603 RESID 14 (S): CB 63.798 63.798 65.224 -1.426 RESID 14 (S): H 8.379 8.379 8.626 -0.247 RESID 15 (T): N 116.549 116.549 120.993 -4.444 RESID 15 (T): HA 4.336 4.336 4.390 -0.054 RESID 15 (T): C 174.310 174.310 175.113 -0.803 RESID 15 (T): CA 62.161 62.161 62.666 -0.505 RESID 15 (T): CB 69.603 69.603 69.052 0.551 RESID 15 (T): H 8.195 8.195 8.486 -0.291 RESID 16 (V): N 123.406 123.406 122.241 1.165 RESID 16 (V): HA 4.102 4.102 4.315 -0.213 RESID 16 (V): C 175.934 175.934 176.573 -0.639 RESID 16 (V): CA 62.512 62.512 62.450 0.062 RESID 16 (V): CB 32.738 32.738 32.209 0.529 RESID 16 (V): H 8.121 8.121 8.435 -0.314 RESID 17 (V): N 125.445 125.445 124.042 1.403 RESID 17 (V): HA 4.085 4.085 3.974 0.111 RESID 17 (V): C 176.102 176.102 174.473 1.629 RESID 17 (V): CA 62.279 62.279 62.710 -0.431 RESID 17 (V): CB 32.677 32.677 30.072 2.605 RESID 17 (V): H 8.293 8.293 7.786 0.507 RESID 18 (K): N 126.281 126.281 126.294 -0.013 RESID 18 (K): HA 4.342 4.342 4.644 -0.302 RESID 18 (K): C 176.138 176.138 174.832 1.306 RESID 18 (K): CA 56.205 56.205 55.964 0.241 RESID 18 (K): CB 33.146 33.146 33.866 -0.720 RESID 18 (K): H 8.478 8.478 8.015 0.463 RESID 19 (D): N 121.904 121.904 121.594 0.310 RESID 19 (D): HA 4.564 4.564 4.742 -0.178 RESID 19 (D): C 176.698 176.698 174.429 2.269 RESID 19 (D): CA 54.385 54.385 53.914 0.471 RESID 19 (D): CB 41.223 41.223 42.513 -1.290 RESID 19 (D): H 8.379 8.379 8.174 0.205 RESID 20 (G): N 109.177 109.177 106.975 2.202 RESID 20 (G): C 174.374 174.374 173.618 0.756 RESID 20 (G): CA 45.638 45.638 44.646 0.992 RESID 20 (G): H 8.390 8.390 8.358 0.032 RESID 21 (K): N 120.814 120.814 122.262 -1.448 RESID 21 (K): HA 4.389 4.389 4.293 0.096 RESID 21 (K): C 177.041 177.041 176.226 0.815 RESID 21 (K): CA 56.576 56.576 56.306 0.270 RESID 21 (K): CB 33.090 33.090 30.868 2.222 RESID 21 (K): H 8.229 8.229 8.259 -0.030 RESID 22 (T): N 115.105 115.105 119.350 -4.245 RESID 22 (T): HA 4.393 4.393 4.088 0.305 RESID 22 (T): C 174.607 174.607 174.421 0.186 RESID 22 (T): CA 61.880 61.880 61.824 0.056 RESID 22 (T): CB 69.736 69.736 69.381 0.355 RESID 22 (T): H 8.237 8.237 8.416 -0.179 RESID 24 (S): HA 4.486 4.486 4.557 -0.071 RESID 24 (S): C 174.299 174.299 172.944 1.355 RESID 24 (S): CA 58.547 58.547 57.225 1.321 RESID 24 (S): CB 63.787 63.787 64.630 -0.843 RESID 25 (A): N 125.891 125.891 128.151 -2.260 RESID 25 (A): HA 4.376 4.376 4.424 -0.048 RESID 25 (A): C 177.660 177.660 177.124 0.536 RESID 25 (A): CA 52.629 52.629 51.917 0.712 RESID 25 (A): CB 19.291 19.291 19.004 0.287 RESID 25 (A): H 8.328 8.328 8.542 -0.214 RESID 26 (S): N 115.155 115.155 121.063 -5.908 RESID 26 (S): HA 4.486 4.486 4.795 -0.309 RESID 26 (S): C 174.291 174.291 174.318 -0.027 RESID 26 (S): CA 58.237 58.237 57.739 0.499 RESID 26 (S): CB 63.917 63.917 63.485 0.432 RESID 26 (S): H 8.267 8.267 8.448 -0.181 RESID 27 (T): N 118.324 118.324 123.323 -4.999 RESID 27 (T): HA 4.627 4.627 4.840 -0.213 RESID 27 (T): C 172.782 172.782 172.981 -0.199 RESID 27 (T): CA 59.748 59.748 58.941 0.807 RESID 27 (T): CB 69.702 69.702 69.346 0.357 RESID 27 (T): H 8.164 8.164 8.159 0.005 RESID 28 (P): HA 4.403 4.403 4.691 -0.288 RESID 28 (P): C 176.630 176.630 177.818 -1.188 RESID 28 (P): CA 63.250 63.250 64.245 -0.995 RESID 28 (P): CB 32.165 32.165 31.997 0.168 RESID 29 (A): N 124.263 124.263 120.824 3.439 RESID 29 (A): HA 4.349 4.349 4.016 0.333 RESID 29 (A): C 177.974 177.974 179.065 -1.091 RESID 29 (A): CA 52.655 52.655 54.557 -1.902 RESID 29 (A): CB 19.277 19.277 17.084 2.193 RESID 29 (A): H 8.432 8.432 8.449 -0.017 RESID 30 (T): N 113.368 113.368 114.710 -1.342 RESID 30 (T): HA 4.281 4.281 4.284 -0.003 RESID 30 (T): C 174.257 174.257 175.130 -0.873 RESID 30 (T): CA 61.656 61.656 62.684 -1.028 RESID 30 (T): CB 69.801 69.801 70.072 -0.271 RESID 30 (T): H 8.106 8.106 8.264 -0.158 RESID 31 (R): N 124.700 124.700 121.038 3.662 RESID 31 (R): HA 4.650 4.650 4.746 -0.096 RESID 31 (R): C 174.094 174.094 173.481 0.613 RESID 31 (R): CA 54.051 54.051 53.198 0.853 RESID 31 (R): CB 30.374 30.374 32.735 -2.361 RESID 31 (R): H 8.318 8.318 7.607 0.711 RESID 32 (P): HA 4.499 4.499 4.515 -0.016 RESID 32 (P): C 177.065 177.065 177.086 -0.021 RESID 32 (P): CA 63.060 63.060 63.124 -0.064 RESID 32 (P): CB 32.157 32.157 31.326 0.831 RESID 33 (V): N 120.890 120.890 119.240 1.650 RESID 33 (V): HA 4.208 4.208 4.077 0.131 RESID 33 (V): C 176.668 176.668 176.479 0.189 RESID 33 (V): CA 62.608 62.608 63.438 -0.830 RESID 33 (V): CB 32.747 32.747 32.127 0.620 RESID 33 (V): H 8.447 8.447 8.323 0.124 RESID 34 (T): N 116.709 116.709 110.669 6.040 RESID 34 (T): HA 4.377 4.377 4.591 -0.214 RESID 34 (T): C 174.791 174.791 173.906 0.885 RESID 34 (T): CA 61.700 61.700 60.136 1.564 RESID 34 (T): CB 69.697 69.697 71.605 -1.908 RESID 34 (T): H 8.221 8.221 7.436 0.785 RESID 35 (G): N 111.182 111.182 111.121 0.061 RESID 35 (G): C 173.940 173.940 174.609 -0.669 RESID 35 (G): CA 45.656 45.656 44.716 0.940 RESID 35 (G): H 8.376 8.376 8.642 -0.266 RESID 36 (S): N 116.779 116.779 115.681 1.098 RESID 36 (S): HA 4.456 4.456 4.481 -0.025 RESID 36 (S): C 173.880 173.880 174.045 -0.165 RESID 36 (S): CA 58.255 58.255 59.525 -1.270 RESID 36 (S): CB 64.195 64.195 63.458 0.737 RESID 36 (S): H 8.456 8.456 8.676 -0.220 RESID 37 (W): N 121.744 121.744 121.277 0.467 RESID 37 (W): HA 4.528 4.528 4.778 -0.250 RESID 37 (W): C 176.500 176.500 176.494 0.006 RESID 37 (W): CA 58.090 58.090 57.185 0.904 RESID 37 (W): CB 31.007 31.007 29.889 1.118 RESID 37 (W): H 8.171 8.171 7.646 0.525 RESID 38 (K): N 123.158 123.158 123.796 -0.638 RESID 38 (K): HA 4.626 4.626 4.623 0.003 RESID 38 (K): C 172.839 172.839 174.835 -1.996 RESID 38 (K): CA 55.156 55.156 54.413 0.743 RESID 38 (K): CB 36.656 36.656 35.714 0.942 RESID 38 (K): H 8.736 8.736 8.803 -0.067 RESID 39 (K): N 121.526 121.526 121.955 -0.429 RESID 39 (K): HA 4.740 4.740 4.202 0.538 RESID 39 (K): C 177.510 177.510 176.285 1.225 RESID 39 (K): CA 54.316 54.316 55.218 -0.902 RESID 39 (K): CB 33.357 33.357 33.068 0.289 RESID 39 (K): H 8.123 8.123 8.190 -0.067 RESID 40 (N): N 123.988 123.988 124.715 -0.727 RESID 40 (N): HA 5.056 5.056 4.904 0.152 RESID 40 (N): C 177.524 177.524 176.166 1.358 RESID 40 (N): CA 50.840 50.840 52.197 -1.357 RESID 40 (N): CB 39.156 39.156 40.969 -1.813 RESID 40 (N): H 8.583 8.583 9.059 -0.476 RESID 41 (Q): N 116.529 116.529 122.161 -5.632 RESID 41 (Q): HA 4.060 4.060 4.071 -0.011 RESID 41 (Q): C 175.829 175.829 176.105 -0.276 RESID 41 (Q): CA 57.761 57.761 58.106 -0.345 RESID 41 (Q): CB 27.947 27.947 28.232 -0.285 RESID 41 (Q): H 8.856 8.856 8.765 0.091 RESID 42 (Y): N 119.255 119.255 117.075 2.180 RESID 42 (Y): HA 4.651 4.651 4.492 0.159 RESID 42 (Y): C 175.782 175.782 176.477 -0.695 RESID 42 (Y): CA 57.120 57.120 58.450 -1.331 RESID 42 (Y): CB 38.118 38.118 38.359 -0.241 RESID 42 (Y): H 7.604 7.604 7.430 0.174 RESID 43 (G): N 106.354 106.354 106.859 -0.505 RESID 43 (G): C 173.297 173.297 173.990 -0.693 RESID 43 (G): CA 45.163 45.163 45.383 -0.220 RESID 43 (G): H 7.993 7.993 7.973 0.020 RESID 44 (T): N 120.062 120.062 116.003 4.059 RESID 44 (T): HA 4.176 4.176 4.615 -0.439 RESID 44 (T): C 173.969 173.969 174.307 -0.338 RESID 44 (T): CA 62.132 62.132 63.329 -1.197 RESID 44 (T): CB 68.989 68.989 69.511 -0.522 RESID 44 (T): H 7.781 7.781 7.412 0.369 RESID 45 (W): N 129.666 129.666 127.280 2.386 RESID 45 (W): HA 5.676 5.676 5.450 0.226 RESID 45 (W): C 175.999 175.999 176.241 -0.242 RESID 45 (W): CA 56.606 56.606 56.940 -0.334 RESID 45 (W): CB 30.641 30.641 30.966 -0.325 RESID 45 (W): H 8.041 8.041 8.644 -0.603 RESID 46 (Y): N 122.938 122.938 118.158 4.780 RESID 46 (Y): HA 6.338 6.338 6.179 0.159 RESID 46 (Y): C 173.663 173.663 173.294 0.369 RESID 46 (Y): CA 56.307 56.307 55.682 0.625 RESID 46 (Y): CB 44.125 44.125 42.320 1.805 RESID 46 (Y): H 10.329 10.329 9.564 0.765 RESID 47 (K): N 118.986 118.986 118.389 0.597 RESID 47 (K): HA 4.771 4.771 4.791 -0.020 RESID 47 (K): C 172.462 172.462 173.662 -1.200 RESID 47 (K): CA 53.712 53.712 52.807 0.905 RESID 47 (K): CB 34.118 34.118 34.917 -0.799 RESID 47 (K): H 8.923 8.923 8.979 -0.056 RESID 48 (P): HA 4.802 4.802 4.811 -0.009 RESID 48 (P): C 176.747 176.747 175.859 0.888 RESID 48 (P): CA 62.665 62.665 62.977 -0.312 RESID 48 (P): CB 32.039 32.039 31.626 0.413 RESID 49 (E): N 125.285 125.285 124.498 0.787 RESID 49 (E): HA 3.988 3.988 4.501 -0.513 RESID 49 (E): C 170.927 170.927 174.182 -3.255 RESID 49 (E): CA 57.870 57.870 55.438 2.432 RESID 49 (E): CB 33.230 33.230 32.594 0.636 RESID 49 (E): H 7.771 7.771 8.251 -0.480 RESID 50 (N): N 122.328 122.328 124.171 -1.843 RESID 50 (N): HA 5.398 5.398 5.546 -0.148 RESID 50 (N): C 173.648 173.648 173.635 0.013 RESID 50 (N): CA 51.686 51.686 52.799 -1.113 RESID 50 (N): CB 39.646 39.646 39.729 -0.083 RESID 50 (N): H 8.148 8.148 8.437 -0.289 RESID 51 (A): N 126.527 126.527 129.301 -2.774 RESID 51 (A): HA 4.453 4.453 4.505 -0.052 RESID 51 (A): C 172.872 172.872 174.320 -1.448 RESID 51 (A): CA 51.597 51.597 51.096 0.501 RESID 51 (A): CB 19.670 19.670 22.578 -2.908 RESID 51 (A): H 7.085 7.085 8.529 -1.444 RESID 52 (T): N 112.831 112.831 114.905 -2.074 RESID 52 (T): HA 5.167 5.167 5.037 0.130 RESID 52 (T): C 172.852 172.852 172.813 0.039 RESID 52 (T): CA 62.232 62.232 61.457 0.775 RESID 52 (T): CB 71.068 71.068 71.052 0.016 RESID 52 (T): H 8.036 8.036 8.720 -0.684 RESID 53 (F): N 127.883 127.883 127.995 -0.112 RESID 53 (F): HA 5.323 5.323 5.108 0.215 RESID 53 (F): C 172.928 172.928 172.996 -0.068 RESID 53 (F): CA 55.275 55.275 55.627 -0.352 RESID 53 (F): CB 43.205 43.205 42.299 0.906 RESID 53 (F): H 9.714 9.714 9.559 0.155 RESID 54 (V): N 127.284 127.284 127.969 -0.685 RESID 54 (V): HA 4.320 4.320 4.115 0.205 RESID 54 (V): C 175.842 175.842 174.291 1.551 RESID 54 (V): CA 60.152 60.152 60.177 -0.025 RESID 54 (V): CB 31.738 31.738 31.633 0.105 RESID 54 (V): H 8.583 8.583 8.760 -0.177 RESID 55 (N): N 125.723 125.723 126.405 -0.682 RESID 55 (N): HA 4.160 4.160 4.083 0.077 RESID 55 (N): C 176.333 176.333 174.870 1.463 RESID 55 (N): CA 53.589 53.589 54.014 -0.425 RESID 55 (N): CB 38.645 38.645 39.684 -1.039 RESID 55 (N): H 8.970 8.970 8.513 0.457 RESID 56 (G): N 114.389 114.389 113.701 0.688 RESID 56 (G): C 173.882 173.882 174.745 -0.863 RESID 56 (G): CA 44.676 44.676 45.514 -0.838 RESID 56 (G): H 8.360 8.360 8.383 -0.024 RESID 57 (N): N 115.511 115.511 119.503 -3.992 RESID 57 (N): HA 4.511 4.511 4.824 -0.313 RESID 57 (N): C 174.741 174.741 174.578 0.163 RESID 57 (N): CA 54.213 54.213 54.065 0.148 RESID 57 (N): CB 38.629 38.629 40.067 -1.438 RESID 57 (N): H 8.149 8.149 8.506 -0.357 RESID 58 (Q): N 118.128 118.128 117.871 0.257 RESID 58 (Q): HA 4.960 4.960 4.759 0.201 RESID 58 (Q): C 172.603 172.603 173.225 -0.622 RESID 58 (Q): CA 52.633 52.633 52.717 -0.084 RESID 58 (Q): CB 30.568 30.568 27.843 2.725 RESID 58 (Q): H 7.702 7.702 8.087 -0.385 RESID 59 (P): HA 4.940 4.940 4.596 0.344 RESID 59 (P): C 176.506 176.506 176.213 0.293 RESID 59 (P): CA 62.256 62.256 63.169 -0.913 RESID 59 (P): CB 32.660 32.660 32.082 0.578 RESID 60 (I): N 120.974 120.974 125.713 -4.739 RESID 60 (I): HA 4.274 4.274 4.068 0.206 RESID 60 (I): C 175.190 175.190 175.146 0.044 RESID 60 (I): CA 60.687 60.687 60.257 0.430 RESID 60 (I): CB 42.745 42.745 40.352 2.393 RESID 60 (I): H 8.126 8.126 8.494 -0.368 RESID 61 (V): N 128.224 128.224 130.126 -1.902 RESID 61 (V): HA 4.113 4.113 4.365 -0.252 RESID 61 (V): C 175.973 175.973 175.908 0.065 RESID 61 (V): CA 64.276 64.276 61.803 2.473 RESID 61 (V): CB 31.930 31.930 32.891 -0.961 RESID 61 (V): H 8.421 8.421 8.618 -0.197 RESID 62 (T): N 118.454 118.454 124.037 -5.583 RESID 62 (T): HA 5.021 5.021 4.723 0.298 RESID 62 (T): C 174.936 174.936 174.094 0.842 RESID 62 (T): CA 61.286 61.286 60.597 0.689 RESID 62 (T): CB 71.133 71.133 70.689 0.444 RESID 62 (T): H 7.989 7.989 9.285 -1.296 RESID 63 (R): N 118.225 118.225 118.237 -0.012 RESID 63 (R): HA 5.429 5.429 5.274 0.155 RESID 63 (R): C 175.607 175.607 175.237 0.370 RESID 63 (R): CA 52.647 52.647 53.354 -0.707 RESID 63 (R): CB 33.603 33.603 33.123 0.480 RESID 63 (R): H 9.336 9.336 8.822 0.514 RESID 64 (I): N 119.746 119.746 121.540 -1.794 RESID 64 (I): HA 4.465 4.465 4.587 -0.122 RESID 64 (I): C 179.206 179.206 177.581 1.625 RESID 64 (I): CA 60.189 60.189 61.032 -0.843 RESID 64 (I): CB 38.248 38.248 38.539 -0.291 RESID 64 (I): H 8.741 8.741 8.684 0.057 RESID 65 (G): N 116.059 116.059 116.866 -0.807 RESID 65 (G): C 174.185 174.185 173.494 0.691 RESID 65 (G): CA 47.671 47.671 46.406 1.265 RESID 65 (G): H 9.316 9.316 9.263 0.053 RESID 66 (S): N 114.840 114.840 114.448 0.392 RESID 66 (S): HA 4.160 4.160 3.809 0.351 RESID 66 (S): C 170.281 170.281 171.310 -1.029 RESID 66 (S): CA 56.207 56.207 55.349 0.859 RESID 66 (S): CB 63.737 63.737 65.631 -1.894 RESID 66 (S): H 7.412 7.412 7.094 0.318 RESID 67 (P): HA 2.639 2.639 3.547 -0.908 RESID 67 (P): C 170.030 170.030 173.966 -3.936 RESID 67 (P): CA 59.670 59.670 61.597 -1.927 RESID 67 (P): CB 25.910 25.910 30.865 -4.955 RESID 68 (F): N 111.778 111.778 119.549 -7.771 RESID 68 (F): HA 4.493 4.493 4.357 0.136 RESID 68 (F): C 177.055 177.055 174.182 2.873 RESID 68 (F): CA 55.628 55.628 56.862 -1.234 RESID 68 (F): CB 43.358 43.358 40.575 2.783 RESID 68 (F): H 6.610 6.610 6.837 -0.227 RESID 69 (L): N 119.491 119.491 121.202 -1.711 RESID 69 (L): HA 4.313 4.313 4.648 -0.335 RESID 69 (L): C 176.326 176.326 178.091 -1.765 RESID 69 (L): CA 56.231 56.231 57.425 -1.194 RESID 69 (L): CB 40.870 40.870 41.901 -1.031 RESID 69 (L): H 8.388 8.388 8.436 -0.048 RESID 70 (N): N 112.229 112.229 117.568 -5.339 RESID 70 (N): HA 4.842 4.842 4.753 0.089 RESID 70 (N): C 175.620 175.620 174.487 1.133 RESID 70 (N): CA 51.668 51.668 51.913 -0.245 RESID 70 (N): CB 37.653 37.653 37.870 -0.217 RESID 70 (N): H 7.675 7.675 8.287 -0.612 RESID 71 (A): N 123.955 123.955 122.469 1.486 RESID 71 (A): HA 4.559 4.559 4.494 0.065 RESID 71 (A): C 174.274 174.274 175.238 -0.964 RESID 71 (A): CA 51.470 51.470 50.555 0.915 RESID 71 (A): CB 17.843 17.843 18.294 -0.451 RESID 71 (A): H 7.152 7.152 7.544 -0.392 RESID 72 (P): HA 4.413 4.413 4.261 0.152 RESID 72 (P): C 176.342 176.342 175.677 0.665 RESID 72 (P): CA 63.119 63.119 63.678 -0.559 RESID 72 (P): CB 32.156 32.156 31.523 0.633 RESID 73 (V): N 121.078 121.078 122.209 -1.131 RESID 73 (V): HA 4.284 4.284 4.335 -0.051 RESID 73 (V): C 177.864 177.864 177.824 0.040 RESID 73 (V): CA 63.277 63.277 60.703 2.574 RESID 73 (V): CB 32.724 32.724 33.714 -0.990 RESID 73 (V): H 8.328 8.328 8.222 0.106 RESID 74 (G): N 114.118 114.118 110.386 3.732 RESID 74 (G): C 173.963 173.963 173.979 -0.016 RESID 74 (G): CA 44.785 44.785 44.858 -0.073 RESID 74 (G): H 8.781 8.781 8.858 -0.077 RESID 75 (G): N 107.324 107.324 109.919 -2.595 RESID 75 (G): C 173.460 173.460 172.722 0.738 RESID 75 (G): CA 43.748 43.748 44.309 -0.561 RESID 75 (G): H 7.278 7.278 7.949 -0.671 RESID 76 (N): N 119.682 119.682 124.049 -4.367 RESID 76 (N): HA 5.422 5.422 4.994 0.428 RESID 76 (N): C 175.760 175.760 174.339 1.421 RESID 76 (N): CA 52.277 52.277 52.321 -0.044 RESID 76 (N): CB 39.213 39.213 40.463 -1.250 RESID 76 (N): H 8.797 8.797 8.686 0.111 RESID 77 (L): N 129.545 129.545 128.447 1.098 RESID 77 (L): HA 4.871 4.871 4.965 -0.094 RESID 77 (L): C 174.374 174.374 174.544 -0.170 RESID 77 (L): CA 52.214 52.214 51.221 0.993 RESID 77 (L): CB 43.071 43.071 43.597 -0.526 RESID 77 (L): H 10.083 10.083 8.923 1.160 RESID 78 (P): HA 4.329 4.329 4.439 -0.110 RESID 78 (P): C 177.553 177.553 176.049 1.504 RESID 78 (P): CA 62.581 62.581 62.381 0.200 RESID 78 (P): CB 32.721 32.721 32.615 0.106 RESID 79 (A): N 125.294 125.294 122.645 2.649 RESID 79 (A): HA 4.260 4.260 4.543 -0.283 RESID 79 (A): C 179.984 179.984 178.802 1.182 RESID 79 (A): CA 53.178 53.178 52.252 0.926 RESID 79 (A): CB 18.246 18.246 18.828 -0.582 RESID 79 (A): H 8.585 8.585 8.210 0.375 RESID 80 (G): N 110.970 110.970 111.090 -0.120 RESID 80 (G): C 173.499 173.499 173.844 -0.345 RESID 80 (G): CA 45.954 45.954 44.757 1.197 RESID 80 (G): H 8.004 8.004 8.990 -0.986 RESID 81 (A): N 122.249 122.249 123.321 -1.072 RESID 81 (A): HA 4.251 4.251 4.507 -0.256 RESID 81 (A): C 175.709 175.709 176.260 -0.551 RESID 81 (A): CA 52.765 52.765 51.896 0.869 RESID 81 (A): CB 20.853 20.853 19.781 1.072 RESID 81 (A): H 7.363 7.363 7.410 -0.047 RESID 82 (T): N 114.980 114.980 120.387 -5.407 RESID 82 (T): HA 5.171 5.171 4.950 0.221 RESID 82 (T): C 174.618 174.618 173.599 1.019 RESID 82 (T): CA 62.118 62.118 61.649 0.469 RESID 82 (T): CB 70.555 70.555 69.296 1.258 RESID 82 (T): H 8.181 8.181 8.460 -0.279 RESID 83 (I): N 127.480 127.480 129.647 -2.167 RESID 83 (I): HA 4.404 4.404 4.313 0.091 RESID 83 (I): C 173.926 173.926 174.224 -0.298 RESID 83 (I): CA 58.339 58.339 58.640 -0.301 RESID 83 (I): CB 42.228 42.228 39.796 2.432 RESID 83 (I): H 9.627 9.627 9.211 0.416 RESID 84 (V): N 128.246 128.246 129.216 -0.970 RESID 84 (V): HA 4.673 4.673 4.389 0.284 RESID 84 (V): C 175.501 175.501 175.138 0.363 RESID 84 (V): CA 62.135 62.135 60.427 1.708 RESID 84 (V): CB 31.656 31.656 32.363 -0.707 RESID 84 (V): H 8.059 8.059 8.544 -0.485 RESID 85 (Y): N 126.862 126.862 125.460 1.402 RESID 85 (Y): HA 5.425 5.425 4.821 0.604 RESID 85 (Y): C 174.273 174.273 173.734 0.539 RESID 85 (Y): CA 55.811 55.811 55.916 -0.105 RESID 85 (Y): CB 42.276 42.276 40.338 1.938 RESID 85 (Y): H 8.840 8.840 8.838 0.002 RESID 86 (D): N 115.086 115.086 121.343 -6.257 RESID 86 (D): HA 5.468 5.468 4.924 0.544 RESID 86 (D): C 177.943 177.943 175.345 2.598 RESID 86 (D): CA 54.203 54.203 53.560 0.643 RESID 86 (D): CB 43.575 43.575 43.285 0.290 RESID 86 (D): H 8.843 8.843 8.594 0.249 RESID 87 (E): N 124.208 124.208 119.645 4.563 RESID 87 (E): HA 5.115 5.115 5.050 0.065 RESID 87 (E): C 173.613 173.613 174.466 -0.853 RESID 87 (E): CA 55.772 55.772 55.048 0.724 RESID 87 (E): CB 35.507 35.507 33.440 2.067 RESID 87 (E): H 8.121 8.121 7.839 0.282 RESID 88 (V): N 121.754 121.754 125.617 -3.863 RESID 88 (V): HA 5.714 5.714 4.793 0.921 RESID 88 (V): C 175.480 175.480 174.743 0.737 RESID 88 (V): CA 59.770 59.770 60.661 -0.891 RESID 88 (V): CB 35.644 35.644 34.414 1.230 RESID 88 (V): H 8.822 8.822 8.977 -0.155 RESID 89 (C): N 118.234 118.234 125.455 -7.221 RESID 89 (C): HA 6.299 6.299 5.954 0.345 RESID 89 (C): C 174.126 174.126 174.242 -0.116 RESID 89 (C): CA 56.085 56.085 57.146 -1.061 RESID 89 (C): CB 33.104 33.104 31.867 1.237 RESID 89 (C): H 9.404 9.404 9.687 -0.283 RESID 90 (I): N 122.085 122.085 124.158 -2.073 RESID 90 (I): HA 5.233 5.233 4.524 0.709 RESID 90 (I): C 176.210 176.210 174.343 1.867 RESID 90 (I): CA 61.559 61.559 60.851 0.708 RESID 90 (I): CB 41.489 41.489 39.095 2.394 RESID 90 (I): H 9.773 9.773 9.474 0.299 RESID 91 (Q): N 125.884 125.884 128.534 -2.650 RESID 91 (Q): HA 4.619 4.619 4.783 -0.164 RESID 91 (Q): C 176.019 176.019 174.243 1.776 RESID 91 (Q): CA 55.222 55.222 53.645 1.577 RESID 91 (Q): CB 31.193 31.193 31.700 -0.507 RESID 91 (Q): H 8.910 8.910 8.400 0.510 RESID 92 (A): N 131.300 131.300 131.105 0.195 RESID 92 (A): HA 4.524 4.524 4.088 0.436 RESID 92 (A): C 178.514 178.514 177.524 0.990 RESID 92 (A): CA 53.466 53.466 53.794 -0.328 RESID 92 (A): CB 18.269 18.269 18.116 0.153 RESID 92 (A): H 9.888 9.888 9.042 0.846 RESID 93 (G): N 107.622 107.622 113.220 -5.598 RESID 93 (G): C 174.796 174.796 173.467 1.329 RESID 93 (G): CA 46.470 46.470 44.953 1.517 RESID 93 (G): H 9.675 9.675 8.459 1.216 RESID 94 (H): N 118.233 118.233 119.793 -1.560 RESID 94 (H): HA 4.826 4.826 5.281 -0.455 RESID 94 (H): C 173.575 173.575 172.845 0.730 RESID 94 (H): CA 56.220 56.220 55.512 0.708 RESID 94 (H): CB 31.733 31.733 34.211 -2.478 RESID 94 (H): H 8.337 8.337 8.510 -0.173 RESID 95 (I): N 118.964 118.964 121.653 -2.689 RESID 95 (I): HA 5.211 5.211 4.517 0.694 RESID 95 (I): C 174.555 174.555 173.854 0.701 RESID 95 (I): CA 60.982 60.982 59.963 1.019 RESID 95 (I): CB 38.783 38.783 39.934 -1.151 RESID 95 (I): H 8.116 8.116 8.089 0.027 RESID 96 (W): N 127.092 127.092 129.905 -2.813 RESID 96 (W): HA 5.477 5.477 5.527 -0.050 RESID 96 (W): C 176.216 176.216 176.203 0.013 RESID 96 (W): CA 54.243 54.243 55.220 -0.977 RESID 96 (W): CB 31.768 31.768 31.224 0.544 RESID 96 (W): H 9.869 9.869 9.276 0.593 RESID 97 (I): N 113.283 113.283 118.909 -5.626 RESID 97 (I): HA 5.472 5.472 5.111 0.361 RESID 97 (I): C 175.278 175.278 175.191 0.087 RESID 97 (I): CA 59.184 59.184 59.221 -0.037 RESID 97 (I): CB 39.649 39.649 39.263 0.386 RESID 97 (I): H 8.893 8.893 9.045 -0.152 RESID 98 (G): N 109.684 109.684 113.467 -3.783 RESID 98 (G): C 172.048 172.048 172.409 -0.361 RESID 98 (G): CA 45.120 45.120 43.577 1.543 RESID 98 (G): H 9.043 9.043 9.048 -0.005 RESID 99 (Y): N 117.809 117.809 121.680 -3.871 RESID 99 (Y): HA 4.908 4.908 4.899 0.009 RESID 99 (Y): C 172.626 172.626 172.779 -0.153 RESID 99 (Y): CA 56.259 56.259 55.626 0.633 RESID 99 (Y): CB 40.147 40.147 40.557 -0.410 RESID 99 (Y): H 8.434 8.434 8.574 -0.140 RESID 100 (N): N 117.139 117.139 119.078 -1.939 RESID 100 (N): HA 5.286 5.286 5.394 -0.108 RESID 100 (N): C 175.315 175.315 174.038 1.277 RESID 100 (N): CA 51.986 51.986 51.428 0.558 RESID 100 (N): CB 39.375 39.375 40.193 -0.818 RESID 100 (N): H 8.844 8.844 8.465 0.379 RESID 101 (A): N 126.218 126.218 125.596 0.622 RESID 101 (A): HA 4.637 4.637 4.786 -0.149 RESID 101 (A): C 179.095 179.095 178.349 0.746 RESID 101 (A): CA 51.212 51.212 50.274 0.938 RESID 101 (A): CB 20.642 20.642 20.865 -0.223 RESID 101 (A): H 8.870 8.870 8.778 0.092 RESID 102 (Y): N 121.067 121.067 119.975 1.092 RESID 102 (Y): HA 4.339 4.339 4.083 0.256 RESID 102 (Y): C 175.986 175.986 176.131 -0.145 RESID 102 (Y): CA 60.144 60.144 60.415 -0.271 RESID 102 (Y): CB 37.653 37.653 37.578 0.075 RESID 102 (Y): H 8.720 8.720 8.769 -0.049 RESID 103 (N): N 115.289 115.289 118.151 -2.862 RESID 103 (N): HA 4.412 4.412 4.722 -0.310 RESID 103 (N): C 175.963 175.963 175.867 0.096 RESID 103 (N): CA 52.246 52.246 52.651 -0.405 RESID 103 (N): CB 37.245 37.245 38.589 -1.344 RESID 103 (N): H 7.490 7.490 7.340 0.150 RESID 104 (G): N 107.204 107.204 107.217 -0.013 RESID 104 (G): C 174.620 174.620 173.748 0.872 RESID 104 (G): CA 45.128 45.128 45.072 0.056 RESID 104 (G): H 8.020 8.020 8.275 -0.255 RESID 105 (N): N 118.581 118.581 119.937 -1.356 RESID 105 (N): HA 4.576 4.576 4.741 -0.165 RESID 105 (N): C 173.805 173.805 173.912 -0.107 RESID 105 (N): CA 53.030 53.030 52.692 0.338 RESID 105 (N): CB 38.984 38.984 39.475 -0.491 RESID 105 (N): H 7.703 7.703 7.685 0.018 RESID 106 (R): N 123.191 123.191 126.816 -3.625 RESID 106 (R): HA 4.564 4.564 4.303 0.261 RESID 106 (R): C 174.360 174.360 174.852 -0.492 RESID 106 (R): CA 54.662 54.662 55.854 -1.192 RESID 106 (R): CB 30.607 30.607 29.993 0.614 RESID 106 (R): H 8.635 8.635 8.862 -0.227 RESID 107 (V): N 128.482 128.482 126.679 1.803 RESID 107 (V): HA 4.553 4.553 4.499 0.054 RESID 107 (V): C 172.290 172.290 173.575 -1.285 RESID 107 (V): CA 60.684 60.684 60.811 -0.127 RESID 107 (V): CB 34.477 34.477 34.551 -0.074 RESID 107 (V): H 8.668 8.668 8.788 -0.120 RESID 108 (Y): N 119.055 119.055 124.330 -5.275 RESID 108 (Y): HA 5.493 5.493 5.682 -0.189 RESID 108 (Y): C 175.215 175.215 174.968 0.247 RESID 108 (Y): CA 56.572 56.572 56.241 0.331 RESID 108 (Y): CB 42.435 42.435 41.699 0.736 RESID 108 (Y): H 8.944 8.944 9.215 -0.271 RESID 109 (C): N 124.377 124.377 122.588 1.789 RESID 109 (C): HA 5.445 5.445 5.017 0.428 RESID 109 (C): C 171.899 171.899 173.328 -1.429 RESID 109 (C): CA 54.165 54.165 55.559 -1.393 RESID 109 (C): CB 29.803 29.803 31.352 -1.550 RESID 109 (C): H 9.675 9.675 8.876 0.799 RESID 110 (P): HA 4.179 4.179 2.986 1.193 RESID 110 (P): C 175.490 175.490 177.246 -1.756 RESID 110 (P): CA 62.598 62.598 63.868 -1.270 RESID 110 (P): CB 29.456 29.456 30.930 -1.474 RESID 111 (V): N 109.293 109.293 110.950 -1.657 RESID 111 (V): HA 4.409 4.409 3.426 0.983 RESID 111 (V): C 173.598 173.598 174.218 -0.620 RESID 111 (V): CA 61.093 61.093 64.917 -3.824 RESID 111 (V): CB 33.521 33.521 30.079 3.442 RESID 111 (V): H 8.382 8.382 7.339 1.043 RESID 112 (R): N 110.825 110.825 116.371 -5.546 RESID 112 (R): HA 3.158 3.158 4.848 -1.690 RESID 112 (R): C 175.480 175.480 175.095 0.385 RESID 112 (R): CA 54.449 54.449 53.614 0.835 RESID 112 (R): CB 32.146 32.146 33.576 -1.430 RESID 112 (R): H 6.735 6.735 7.993 -1.258 RESID 113 (T): N 111.002 111.002 119.760 -8.758 RESID 113 (T): HA 4.238 4.238 4.311 -0.073 RESID 113 (T): C 174.123 174.123 174.129 -0.006 RESID 113 (T): CA 62.468 62.468 64.380 -1.912 RESID 113 (T): CB 70.502 70.502 69.150 1.352 RESID 113 (T): H 8.898 8.898 7.859 1.039 RESID 114 (C): N 119.522 119.522 125.855 -6.333 RESID 114 (C): HA 4.515 4.515 5.628 -1.113 RESID 114 (C): C 172.669 172.669 173.110 -0.441 RESID 114 (C): CA 59.617 59.617 57.474 2.143 RESID 114 (C): CB 29.545 29.545 30.823 -1.278 RESID 114 (C): H 7.936 7.936 8.720 -0.784 RESID 115 (Q): N 129.342 129.342 124.332 5.010 RESID 115 (Q): HA 4.628 4.628 4.589 0.039 RESID 115 (Q): C 175.456 175.456 174.221 1.235 RESID 115 (Q): CA 54.242 54.242 54.293 -0.051 RESID 115 (Q): CB 31.176 31.176 31.829 -0.653 RESID 115 (Q): H 7.963 7.963 8.254 -0.291 RESID 116 (G): N 112.311 112.311 109.922 2.389 RESID 116 (G): C 171.907 171.907 172.132 -0.225 RESID 116 (G): CA 44.217 44.217 44.664 -0.447 RESID 116 (G): H 8.591 8.591 8.349 0.242 RESID 117 (V): N 110.113 110.113 114.257 -4.144 RESID 117 (V): HA 4.138 4.138 4.488 -0.350 RESID 117 (V): C 171.857 171.857 173.179 -1.322 RESID 117 (V): CA 57.957 57.957 57.722 0.235 RESID 117 (V): CB 32.549 32.549 34.421 -1.872 RESID 117 (V): H 7.745 7.745 7.721 0.024 RESID 118 (P): HA 4.496 4.496 3.932 0.564 RESID 118 (P): CA 61.490 61.490 62.380 -0.890 RESID 118 (P): CB 29.760 29.760 30.615 -0.855 RESID 119 (P): HA 4.376 4.376 4.270 0.106 RESID 119 (P): C 176.006 176.006 176.285 -0.279 RESID 119 (P): CA 64.156 64.156 62.985 1.171 RESID 119 (P): CB 34.035 34.035 32.540 1.495 RESID 120 (N): N 124.472 124.472 119.851 4.621 RESID 120 (N): HA 4.904 4.904 4.425 0.479 RESID 120 (N): C 172.963 172.963 173.727 -0.764 RESID 120 (N): CA 53.115 53.115 52.704 0.411 RESID 120 (N): CB 39.227 39.227 38.406 0.821 RESID 120 (N): H 8.414 8.414 7.701 0.713 RESID 121 (H): N 120.276 120.276 121.001 -0.725 RESID 121 (H): HA 4.427 4.427 4.984 -0.556 RESID 121 (H): C 174.788 174.788 174.454 0.334 RESID 121 (H): CA 55.700 55.700 53.255 2.445 RESID 121 (H): CB 30.708 30.708 30.697 0.011 RESID 121 (H): H 8.591 8.591 7.563 1.028 RESID 122 (I): N 120.474 120.474 125.469 -4.995 RESID 122 (I): HA 4.345 4.345 4.439 -0.094 RESID 122 (I): C 174.718 174.718 173.918 0.800 RESID 122 (I): CA 58.130 58.130 56.835 1.295 RESID 122 (I): CB 39.770 39.770 36.838 2.932 RESID 122 (I): H 8.883 8.883 9.035 -0.152 RESID 123 (P): HA 4.496 4.496 5.267 -0.771 RESID 123 (P): C 177.104 177.104 176.574 0.530 RESID 123 (P): CA 62.607 62.607 61.752 0.855 RESID 123 (P): CB 32.529 32.529 32.174 0.355 RESID 124 (G): N 111.030 111.030 112.393 -1.363 RESID 124 (G): C 173.906 173.906 173.591 0.315 RESID 124 (G): CA 43.117 43.117 44.665 -1.548 RESID 124 (G): H 8.553 8.553 8.843 -0.290 RESID 125 (V): N 121.916 121.916 123.166 -1.250 RESID 125 (V): HA 3.920 3.920 4.015 -0.095 RESID 125 (V): C 176.148 176.148 174.389 1.759 RESID 125 (V): CA 63.638 63.638 61.516 2.122 RESID 125 (V): CB 32.118 32.118 32.403 -0.285 RESID 125 (V): H 8.493 8.493 7.405 1.088 RESID 126 (A): N 127.872 127.872 129.499 -1.627 RESID 126 (A): HA 4.490 4.490 4.546 -0.056 RESID 126 (A): C 179.447 179.447 177.114 2.333 RESID 126 (A): CA 52.669 52.669 50.928 1.741 RESID 126 (A): CB 20.628 20.628 20.176 0.452 RESID 126 (A): H 8.835 8.835 8.354 0.481 RESID 127 (W): N 121.928 121.928 124.408 -2.480 RESID 127 (W): HA 5.113 5.113 4.864 0.249 RESID 127 (W): C 174.684 174.684 175.503 -0.819 RESID 127 (W): CA 55.629 55.629 56.115 -0.486 RESID 127 (W): CB 28.154 28.154 30.163 -2.009 RESID 127 (W): H 8.555 8.555 9.052 -0.497 RESID 128 (G): N 103.981 103.981 105.669 -1.688 RESID 128 (G): C 171.694 171.694 172.409 -0.715 RESID 128 (G): CA 45.689 45.689 44.927 0.762 RESID 128 (G): H 7.280 7.280 7.656 -0.376 RESID 129 (V): N 119.078 119.078 121.321 -2.243 RESID 129 (V): HA 4.343 4.343 4.463 -0.120 RESID 129 (V): C 173.255 173.255 174.873 -1.618 RESID 129 (V): CA 60.661 60.661 61.169 -0.508 RESID 129 (V): CB 35.551 35.551 33.810 1.741 RESID 129 (V): H 8.274 8.274 8.407 -0.133 RESID 130 (F): N 122.633 122.633 127.325 -4.692 RESID 130 (F): HA 5.544 5.544 5.342 0.202 RESID 130 (F): C 175.771 175.771 176.035 -0.264 RESID 130 (F): CA 57.176 57.176 57.904 -0.728 RESID 130 (F): CB 40.670 40.670 40.511 0.159 RESID 130 (F): H 8.464 8.464 9.023 -0.559 N HA C CA CB H RESID 3 (A): 1.794 -0.165 0.614 0.898 1.031 0.371 RESID 4 (K): -2.013 0.083 -0.133 -0.973 0.006 -0.098 RESID 5 (N): 3.062 -0.285 0.872 0.794 -1.115 0.264 RESID 6 (Y): -3.803 0.063 -1.454 -2.131 -0.467 -0.421 RESID 7 (M): 4.532 -0.228 0.492 -0.367 -0.106 -0.054 RESID 8 (D): 1.381 0.135 1.924 0.009 0.201 -0.048 RESID 9 (K): -3.493 -0.270 1.302 1.540 0.098 0.039 RESID 10 (G): -4.600 ----- 0.797 0.119 ----- -0.088 RESID 11 (T): 0.318 -0.128 0.735 0.016 0.201 0.507 RESID 12 (S): -3.565 -0.258 0.630 0.238 0.498 -0.241 RESID 13 (S): 1.030 0.345 1.208 -1.065 1.520 0.486 RESID 14 (S): -3.102 -0.124 0.864 0.603 -1.426 -0.247 RESID 15 (T): -4.444 -0.054 -0.803 -0.505 0.551 -0.291 RESID 16 (V): 1.165 -0.213 -0.639 0.062 0.529 -0.314 RESID 17 (V): 1.403 0.111 1.629 -0.431 2.605 0.507 RESID 18 (K): -0.013 -0.302 1.306 0.241 -0.720 0.463 RESID 19 (D): 0.310 -0.178 2.269 0.471 -1.290 0.205 RESID 20 (G): 2.202 ----- 0.756 0.992 ----- 0.032 RESID 21 (K): -1.448 0.096 0.815 0.270 2.222 -0.030 RESID 22 (T): -4.245 0.305 0.186 0.056 0.355 -0.179 RESID 24 (S): ----- -0.071 1.355 1.321 -0.843 ----- RESID 25 (A): -2.260 -0.048 0.536 0.712 0.287 -0.214 RESID 26 (S): -5.908 -0.309 -0.027 0.499 0.432 -0.181 RESID 27 (T): -4.999 -0.213 -0.199 0.807 0.357 0.005 RESID 28 (P): ----- -0.288 -1.188 -0.995 0.168 ----- RESID 29 (A): 3.439 0.333 -1.091 -1.902 2.193 -0.017 RESID 30 (T): -1.342 -0.003 -0.873 -1.028 -0.271 -0.158 RESID 31 (R): 3.662 -0.096 0.613 0.853 -2.361 0.711 RESID 32 (P): ----- -0.016 -0.021 -0.064 0.831 ----- RESID 33 (V): 1.650 0.131 0.189 -0.830 0.620 0.124 RESID 34 (T): 6.040 -0.214 0.885 1.564 -1.908 0.785 RESID 35 (G): 0.061 ----- -0.669 0.940 ----- -0.266 RESID 36 (S): 1.098 -0.025 -0.165 -1.270 0.737 -0.220 RESID 37 (W): 0.467 -0.250 0.006 0.904 1.118 0.525 RESID 38 (K): -0.638 0.003 -1.996 0.743 0.942 -0.067 RESID 39 (K): -0.429 0.538 1.225 -0.902 0.289 -0.067 RESID 40 (N): -0.727 0.152 1.358 -1.357 -1.813 -0.476 RESID 41 (Q): -5.632 -0.011 -0.276 -0.345 -0.285 0.091 RESID 42 (Y): 2.180 0.159 -0.695 -1.331 -0.241 0.174 RESID 43 (G): -0.505 ----- -0.693 -0.220 ----- 0.020 RESID 44 (T): 4.059 -0.439 -0.338 -1.197 -0.522 0.369 RESID 45 (W): 2.386 0.226 -0.242 -0.334 -0.325 -0.603 RESID 46 (Y): 4.780 0.159 0.369 0.625 1.805 0.765 RESID 47 (K): 0.597 -0.020 -1.200 0.905 -0.799 -0.056 RESID 48 (P): ----- -0.009 0.888 -0.312 0.413 ----- RESID 49 (E): 0.787 -0.513 -3.255 2.432 0.636 -0.480 RESID 50 (N): -1.843 -0.148 0.013 -1.113 -0.083 -0.289 RESID 51 (A): -2.774 -0.052 -1.448 0.501 -2.908 -1.444 RESID 52 (T): -2.074 0.130 0.039 0.775 0.016 -0.684 RESID 53 (F): -0.112 0.215 -0.068 -0.352 0.906 0.155 RESID 54 (V): -0.685 0.205 1.551 -0.025 0.105 -0.177 RESID 55 (N): -0.682 0.077 1.463 -0.425 -1.039 0.457 RESID 56 (G): 0.688 ----- -0.863 -0.838 ----- -0.024 RESID 57 (N): -3.992 -0.313 0.163 0.148 -1.438 -0.357 RESID 58 (Q): 0.257 0.201 -0.622 -0.084 2.725 -0.385 RESID 59 (P): ----- 0.344 0.293 -0.913 0.578 ----- RESID 60 (I): -4.739 0.206 0.044 0.430 2.393 -0.368 RESID 61 (V): -1.902 -0.252 0.065 2.473 -0.961 -0.197 RESID 62 (T): -5.583 0.298 0.842 0.689 0.444 -1.296 RESID 63 (R): -0.012 0.155 0.370 -0.707 0.480 0.514 RESID 64 (I): -1.794 -0.122 1.625 -0.843 -0.291 0.057 RESID 65 (G): -0.807 ----- 0.691 1.265 ----- 0.053 RESID 66 (S): 0.392 0.351 -1.029 0.859 -1.894 0.318 RESID 67 (P): ----- -0.908 -3.936 -1.927 -4.955 ----- RESID 68 (F): -7.771 0.136 2.873 -1.234 2.783 -0.227 RESID 69 (L): -1.711 -0.335 -1.765 -1.194 -1.031 -0.048 RESID 70 (N): -5.339 0.089 1.133 -0.245 -0.217 -0.612 RESID 71 (A): 1.486 0.065 -0.964 0.915 -0.451 -0.392 RESID 72 (P): ----- 0.152 0.665 -0.559 0.633 ----- RESID 73 (V): -1.131 -0.051 0.040 2.574 -0.990 0.106 RESID 74 (G): 3.732 ----- -0.016 -0.073 ----- -0.077 RESID 75 (G): -2.595 ----- 0.738 -0.561 ----- -0.671 RESID 76 (N): -4.367 0.428 1.421 -0.044 -1.250 0.111 RESID 77 (L): 1.098 -0.094 -0.170 0.993 -0.526 1.160 RESID 78 (P): ----- -0.110 1.504 0.200 0.106 ----- RESID 79 (A): 2.649 -0.283 1.182 0.926 -0.582 0.375 RESID 80 (G): -0.120 ----- -0.345 1.197 ----- -0.986 RESID 81 (A): -1.072 -0.256 -0.551 0.869 1.072 -0.047 RESID 82 (T): -5.407 0.221 1.019 0.469 1.258 -0.279 RESID 83 (I): -2.167 0.091 -0.298 -0.301 2.432 0.416 RESID 84 (V): -0.970 0.284 0.363 1.708 -0.707 -0.485 RESID 85 (Y): 1.402 0.604 0.539 -0.105 1.938 0.002 RESID 86 (D): -6.257 0.544 2.598 0.643 0.290 0.249 RESID 87 (E): 4.563 0.065 -0.853 0.724 2.067 0.282 RESID 88 (V): -3.863 0.921 0.737 -0.891 1.230 -0.155 RESID 89 (C): -7.221 0.345 -0.116 -1.061 1.237 -0.283 RESID 90 (I): -2.073 0.709 1.867 0.708 2.394 0.299 RESID 91 (Q): -2.650 -0.164 1.776 1.577 -0.507 0.510 RESID 92 (A): 0.195 0.436 0.990 -0.328 0.153 0.846 RESID 93 (G): -5.598 ----- 1.329 1.517 ----- 1.216 RESID 94 (H): -1.560 -0.455 0.730 0.708 -2.478 -0.173 RESID 95 (I): -2.689 0.694 0.701 1.019 -1.151 0.027 RESID 96 (W): -2.813 -0.050 0.013 -0.977 0.544 0.593 RESID 97 (I): -5.626 0.361 0.087 -0.037 0.386 -0.152 RESID 98 (G): -3.783 ----- -0.361 1.543 ----- -0.005 RESID 99 (Y): -3.871 0.009 -0.153 0.633 -0.410 -0.140 RESID 100 (N): -1.939 -0.108 1.277 0.558 -0.818 0.379 RESID 101 (A): 0.622 -0.149 0.746 0.938 -0.223 0.092 RESID 102 (Y): 1.092 0.256 -0.145 -0.271 0.075 -0.049 RESID 103 (N): -2.862 -0.310 0.096 -0.405 -1.344 0.150 RESID 104 (G): -0.013 ----- 0.872 0.056 ----- -0.255 RESID 105 (N): -1.356 -0.165 -0.107 0.338 -0.491 0.018 RESID 106 (R): -3.625 0.261 -0.492 -1.192 0.614 -0.227 RESID 107 (V): 1.803 0.054 -1.285 -0.127 -0.074 -0.120 RESID 108 (Y): -5.275 -0.189 0.247 0.331 0.736 -0.271 RESID 109 (C): 1.789 0.428 -1.429 -1.393 -1.550 0.799 RESID 110 (P): ----- 1.193 -1.756 -1.270 -1.474 ----- RESID 111 (V): -1.657 0.983 -0.620 -3.824 3.442 1.043 RESID 112 (R): -5.546 -1.690 0.385 0.835 -1.430 -1.258 RESID 113 (T): -8.758 -0.073 -0.006 -1.912 1.352 1.039 RESID 114 (C): -6.333 -1.113 -0.441 2.143 -1.278 -0.784 RESID 115 (Q): 5.010 0.039 1.235 -0.051 -0.653 -0.291 RESID 116 (G): 2.389 ----- -0.225 -0.447 ----- 0.242 RESID 117 (V): -4.144 -0.350 -1.322 0.235 -1.872 0.024 RESID 118 (P): ----- 0.564 ----- -0.890 -0.855 ----- RESID 119 (P): ----- 0.106 -0.279 1.171 1.495 ----- RESID 120 (N): 4.621 0.479 -0.764 0.411 0.821 0.713 RESID 121 (H): -0.725 -0.556 0.334 2.445 0.011 1.028 RESID 122 (I): -4.995 -0.094 0.800 1.295 2.932 -0.152 RESID 123 (P): ----- -0.771 0.530 0.855 0.355 ----- RESID 124 (G): -1.363 ----- 0.315 -1.548 ----- -0.290 RESID 125 (V): -1.250 -0.095 1.759 2.122 -0.285 1.088 RESID 126 (A): -1.627 -0.056 2.333 1.741 0.452 0.481 RESID 127 (W): -2.480 0.249 -0.819 -0.486 -2.009 -0.497 RESID 128 (G): -1.688 ----- -0.715 0.762 ----- -0.376 RESID 129 (V): -2.243 -0.120 -1.618 -0.508 1.741 -0.133 RESID 130 (F): -4.692 0.202 -0.264 -0.728 0.159 -0.559 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 115 Average Difference: 1.228 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 143 Average Difference: -0.021 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 127 Average Difference: -0.170 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 128 Average Difference: -0.096 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 113 Average Difference: -0.077 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 115 Average Difference: -0.011 +/- 0.486 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.766 4.766 4.771 -0.005 RESID 2 (N): C 174.930 174.930 173.996 0.934 RESID 2 (N): CA 53.209 53.209 53.331 -0.122 RESID 2 (N): CB 39.213 39.213 37.895 1.319 RESID 3 (A): N 124.643 124.643 125.940 -1.297 RESID 3 (A): HA 4.264 4.264 4.375 -0.111 RESID 3 (A): C 177.790 177.790 176.995 0.795 RESID 3 (A): CA 52.837 52.837 52.173 0.664 RESID 3 (A): CB 19.240 19.240 19.815 -0.575 RESID 3 (A): H 8.386 8.386 8.253 0.133 RESID 4 (K): N 120.203 120.203 121.807 -1.604 RESID 4 (K): HA 4.223 4.223 4.308 -0.085 RESID 4 (K): C 176.230 176.230 175.324 0.906 RESID 4 (K): CA 56.534 56.534 56.529 0.005 RESID 4 (K): CB 32.811 32.811 31.181 1.629 RESID 4 (K): H 8.300 8.300 8.423 -0.123 RESID 5 (N): N 119.229 119.229 120.741 -1.512 RESID 5 (N): HA 4.668 4.668 4.791 -0.123 RESID 5 (N): C 175.033 175.033 173.844 1.189 RESID 5 (N): CA 53.125 53.125 52.946 0.179 RESID 5 (N): CB 38.777 38.777 39.688 -0.911 RESID 5 (N): H 8.320 8.320 8.394 -0.074 RESID 6 (Y): N 120.593 120.593 121.312 -0.719 RESID 6 (Y): HA 4.510 4.510 4.541 -0.031 RESID 6 (Y): C 175.554 175.554 177.348 -1.794 RESID 6 (Y): CA 58.213 58.213 59.822 -1.609 RESID 6 (Y): CB 38.601 38.601 39.514 -0.913 RESID 6 (Y): H 8.087 8.087 7.956 0.131 RESID 7 (M): N 121.477 121.477 117.854 3.623 RESID 7 (M): HA 4.391 4.391 3.734 0.657 RESID 7 (M): C 175.609 175.609 174.893 0.716 RESID 7 (M): CA 55.494 55.494 56.439 -0.945 RESID 7 (M): CB 32.970 32.970 31.665 1.306 RESID 7 (M): H 8.121 8.121 7.808 0.313 RESID 8 (D): N 121.704 121.704 122.171 -0.467 RESID 8 (D): HA 4.555 4.555 4.508 0.047 RESID 8 (D): C 176.344 176.344 175.355 0.989 RESID 8 (D): CA 54.471 54.471 54.629 -0.158 RESID 8 (D): CB 41.322 41.322 41.437 -0.115 RESID 8 (D): H 8.189 8.189 7.803 0.386 RESID 9 (K): N 122.168 122.168 125.547 -3.379 RESID 9 (K): HA 4.307 4.307 4.513 -0.206 RESID 9 (K): C 177.267 177.267 175.900 1.367 RESID 9 (K): CA 56.622 56.622 55.103 1.519 RESID 9 (K): CB 32.765 32.765 35.368 -2.603 RESID 9 (K): H 8.335 8.335 8.017 0.318 RESID 10 (G): N 109.505 109.505 112.482 -2.977 RESID 10 (G): C 174.568 174.568 174.777 -0.209 RESID 10 (G): CA 45.583 45.583 45.586 -0.003 RESID 10 (G): H 8.497 8.497 8.818 -0.321 RESID 11 (T): N 113.312 113.312 121.126 -7.814 RESID 11 (T): HA 4.396 4.396 4.517 -0.121 RESID 11 (T): C 174.719 174.719 175.909 -1.190 RESID 11 (T): CA 61.779 61.779 64.374 -2.595 RESID 11 (T): CB 69.963 69.963 69.499 0.464 RESID 11 (T): H 8.081 8.081 8.224 -0.143 RESID 12 (S): N 118.272 118.272 116.311 1.961 RESID 12 (S): HA 4.499 4.499 4.508 -0.009 RESID 12 (S): C 174.766 174.766 173.986 0.780 RESID 12 (S): CA 58.432 58.432 59.920 -1.488 RESID 12 (S): CB 63.986 63.986 63.658 0.327 RESID 12 (S): H 8.413 8.413 8.737 -0.324 RESID 13 (S): N 118.106 118.106 118.087 0.019 RESID 13 (S): HA 4.518 4.518 4.584 -0.066 RESID 13 (S): C 174.674 174.674 173.264 1.410 RESID 13 (S): CA 58.607 58.607 57.342 1.265 RESID 13 (S): CB 63.869 63.869 63.751 0.118 RESID 13 (S): H 8.414 8.414 8.089 0.325 RESID 14 (S): N 117.724 117.724 121.755 -4.031 RESID 14 (S): HA 4.535 4.535 4.855 -0.320 RESID 14 (S): C 174.743 174.743 175.619 -0.876 RESID 14 (S): CA 58.630 58.630 58.087 0.543 RESID 14 (S): CB 63.798 63.798 62.855 0.943 RESID 14 (S): H 8.379 8.379 8.648 -0.269 RESID 15 (T): N 116.549 116.549 116.552 -0.003 RESID 15 (T): HA 4.336 4.336 4.317 0.019 RESID 15 (T): C 174.310 174.310 175.578 -1.268 RESID 15 (T): CA 62.161 62.161 63.628 -1.467 RESID 15 (T): CB 69.603 69.603 69.101 0.502 RESID 15 (T): H 8.195 8.195 8.073 0.122 RESID 16 (V): N 123.406 123.406 122.408 0.998 RESID 16 (V): HA 4.102 4.102 4.047 0.055 RESID 16 (V): C 175.934 175.934 175.377 0.557 RESID 16 (V): CA 62.512 62.512 62.283 0.229 RESID 16 (V): CB 32.738 32.738 30.588 2.150 RESID 16 (V): H 8.121 8.121 8.021 0.100 RESID 17 (V): N 125.445 125.445 119.716 5.729 RESID 17 (V): HA 4.085 4.085 4.371 -0.286 RESID 17 (V): C 176.102 176.102 176.165 -0.063 RESID 17 (V): CA 62.279 62.279 61.976 0.303 RESID 17 (V): CB 32.677 32.677 33.190 -0.513 RESID 17 (V): H 8.293 8.293 8.255 0.038 RESID 18 (K): N 126.281 126.281 122.157 4.124 RESID 18 (K): HA 4.342 4.342 4.559 -0.217 RESID 18 (K): C 176.138 176.138 175.421 0.717 RESID 18 (K): CA 56.205 56.205 56.134 0.071 RESID 18 (K): CB 33.146 33.146 32.238 0.908 RESID 18 (K): H 8.478 8.478 7.745 0.733 RESID 19 (D): N 121.904 121.904 122.075 -0.171 RESID 19 (D): HA 4.564 4.564 4.717 -0.153 RESID 19 (D): C 176.698 176.698 175.890 0.808 RESID 19 (D): CA 54.385 54.385 54.175 0.210 RESID 19 (D): CB 41.223 41.223 42.603 -1.380 RESID 19 (D): H 8.379 8.379 8.746 -0.367 RESID 20 (G): N 109.177 109.177 109.198 -0.021 RESID 20 (G): C 174.374 174.374 173.446 0.928 RESID 20 (G): CA 45.638 45.638 44.683 0.955 RESID 20 (G): H 8.390 8.390 8.034 0.356 RESID 21 (K): N 120.814 120.814 120.465 0.349 RESID 21 (K): HA 4.389 4.389 4.525 -0.136 RESID 21 (K): C 177.041 177.041 177.301 -0.260 RESID 21 (K): CA 56.576 56.576 55.930 0.646 RESID 21 (K): CB 33.090 33.090 32.416 0.674 RESID 21 (K): H 8.229 8.229 8.287 -0.058 RESID 22 (T): N 115.105 115.105 118.968 -3.863 RESID 22 (T): HA 4.393 4.393 4.091 0.302 RESID 22 (T): C 174.607 174.607 174.463 0.144 RESID 22 (T): CA 61.880 61.880 63.417 -1.538 RESID 22 (T): CB 69.736 69.736 68.864 0.872 RESID 22 (T): H 8.237 8.237 8.453 -0.216 RESID 24 (S): HA 4.486 4.486 4.628 -0.142 RESID 24 (S): C 174.299 174.299 173.335 0.964 RESID 24 (S): CA 58.547 58.547 57.925 0.622 RESID 24 (S): CB 63.787 63.787 63.164 0.623 RESID 25 (A): N 125.891 125.891 128.373 -2.482 RESID 25 (A): HA 4.376 4.376 4.682 -0.306 RESID 25 (A): C 177.660 177.660 176.834 0.826 RESID 25 (A): CA 52.629 52.629 51.879 0.750 RESID 25 (A): CB 19.291 19.291 19.189 0.102 RESID 25 (A): H 8.328 8.328 8.369 -0.041 RESID 26 (S): N 115.155 115.155 114.435 0.720 RESID 26 (S): HA 4.486 4.486 4.277 0.209 RESID 26 (S): C 174.291 174.291 173.951 0.340 RESID 26 (S): CA 58.237 58.237 58.692 -0.455 RESID 26 (S): CB 63.917 63.917 62.808 1.109 RESID 26 (S): H 8.267 8.267 7.916 0.351 RESID 27 (T): N 118.324 118.324 112.697 5.627 RESID 27 (T): HA 4.627 4.627 4.628 -0.001 RESID 27 (T): C 172.782 172.782 173.528 -0.746 RESID 27 (T): CA 59.748 59.748 59.525 0.223 RESID 27 (T): CB 69.702 69.702 69.289 0.413 RESID 27 (T): H 8.164 8.164 8.181 -0.017 RESID 28 (P): HA 4.403 4.403 4.209 0.194 RESID 28 (P): C 176.630 176.630 176.806 -0.176 RESID 28 (P): CA 63.250 63.250 63.431 -0.181 RESID 28 (P): CB 32.165 32.165 31.685 0.480 RESID 29 (A): N 124.263 124.263 120.583 3.680 RESID 29 (A): HA 4.349 4.349 3.833 0.516 RESID 29 (A): C 177.974 177.974 177.241 0.733 RESID 29 (A): CA 52.655 52.655 53.021 -0.366 RESID 29 (A): CB 19.277 19.277 18.061 1.216 RESID 29 (A): H 8.432 8.432 8.394 0.038 RESID 30 (T): N 113.368 113.368 111.654 1.714 RESID 30 (T): HA 4.281 4.281 3.794 0.487 RESID 30 (T): C 174.257 174.257 174.809 -0.552 RESID 30 (T): CA 61.656 61.656 63.756 -2.100 RESID 30 (T): CB 69.801 69.801 68.628 1.173 RESID 30 (T): H 8.106 8.106 8.602 -0.496 RESID 31 (R): N 124.700 124.700 121.802 2.898 RESID 31 (R): HA 4.650 4.650 4.716 -0.066 RESID 31 (R): C 174.094 174.094 173.763 0.331 RESID 31 (R): CA 54.051 54.051 53.568 0.483 RESID 31 (R): CB 30.374 30.374 30.519 -0.145 RESID 31 (R): H 8.318 8.318 7.526 0.792 RESID 32 (P): HA 4.499 4.499 4.425 0.074 RESID 32 (P): C 177.065 177.065 176.188 0.877 RESID 32 (P): CA 63.060 63.060 63.092 -0.032 RESID 32 (P): CB 32.157 32.157 31.950 0.207 RESID 33 (V): N 120.890 120.890 125.455 -4.565 RESID 33 (V): HA 4.208 4.208 4.310 -0.102 RESID 33 (V): C 176.668 176.668 174.410 2.258 RESID 33 (V): CA 62.608 62.608 61.310 1.298 RESID 33 (V): CB 32.747 32.747 31.831 0.916 RESID 33 (V): H 8.447 8.447 8.360 0.087 RESID 34 (T): N 116.709 116.709 122.468 -5.759 RESID 34 (T): HA 4.377 4.377 5.334 -0.957 RESID 34 (T): C 174.791 174.791 174.004 0.787 RESID 34 (T): CA 61.700 61.700 61.440 0.260 RESID 34 (T): CB 69.697 69.697 71.613 -1.916 RESID 34 (T): H 8.221 8.221 7.985 0.236 RESID 35 (G): N 111.182 111.182 114.771 -3.589 RESID 35 (G): C 173.940 173.940 174.573 -0.633 RESID 35 (G): CA 45.656 45.656 46.189 -0.533 RESID 35 (G): H 8.376 8.376 8.786 -0.410 RESID 36 (S): N 116.779 116.779 117.039 -0.260 RESID 36 (S): HA 4.456 4.456 4.410 0.046 RESID 36 (S): C 173.880 173.880 174.277 -0.397 RESID 36 (S): CA 58.255 58.255 60.458 -2.203 RESID 36 (S): CB 64.195 64.195 63.639 0.556 RESID 36 (S): H 8.456 8.456 8.346 0.110 RESID 37 (W): N 121.744 121.744 121.726 0.018 RESID 37 (W): HA 4.528 4.528 5.019 -0.491 RESID 37 (W): C 176.500 176.500 175.931 0.569 RESID 37 (W): CA 58.090 58.090 56.842 1.248 RESID 37 (W): CB 31.007 31.007 30.498 0.509 RESID 37 (W): H 8.171 8.171 8.139 0.032 RESID 38 (K): N 123.158 123.158 122.705 0.453 RESID 38 (K): HA 4.626 4.626 4.804 -0.178 RESID 38 (K): C 172.839 172.839 174.804 -1.965 RESID 38 (K): CA 55.156 55.156 54.398 0.758 RESID 38 (K): CB 36.656 36.656 35.939 0.717 RESID 38 (K): H 8.736 8.736 9.179 -0.443 RESID 39 (K): N 121.526 121.526 125.109 -3.583 RESID 39 (K): HA 4.740 4.740 3.768 0.972 RESID 39 (K): C 177.510 177.510 176.010 1.500 RESID 39 (K): CA 54.316 54.316 55.637 -1.321 RESID 39 (K): CB 33.357 33.357 32.139 1.218 RESID 39 (K): H 8.123 8.123 8.399 -0.276 RESID 40 (N): N 123.988 123.988 125.009 -1.021 RESID 40 (N): HA 5.056 5.056 4.818 0.238 RESID 40 (N): C 177.524 177.524 175.950 1.574 RESID 40 (N): CA 50.840 50.840 52.461 -1.621 RESID 40 (N): CB 39.156 39.156 40.715 -1.560 RESID 40 (N): H 8.583 8.583 8.943 -0.360 RESID 41 (Q): N 116.529 116.529 121.865 -5.336 RESID 41 (Q): HA 4.060 4.060 4.013 0.047 RESID 41 (Q): C 175.829 175.829 176.196 -0.367 RESID 41 (Q): CA 57.761 57.761 57.557 0.204 RESID 41 (Q): CB 27.947 27.947 28.054 -0.107 RESID 41 (Q): H 8.856 8.856 8.767 0.089 RESID 42 (Y): N 119.255 119.255 116.193 3.062 RESID 42 (Y): HA 4.651 4.651 4.395 0.256 RESID 42 (Y): C 175.782 175.782 176.685 -0.903 RESID 42 (Y): CA 57.120 57.120 58.285 -1.165 RESID 42 (Y): CB 38.118 38.118 38.472 -0.354 RESID 42 (Y): H 7.604 7.604 7.273 0.331 RESID 43 (G): N 106.354 106.354 108.194 -1.840 RESID 43 (G): C 173.297 173.297 174.109 -0.812 RESID 43 (G): CA 45.163 45.163 45.143 0.020 RESID 43 (G): H 7.993 7.993 8.018 -0.025 RESID 44 (T): N 120.062 120.062 116.882 3.180 RESID 44 (T): HA 4.176 4.176 4.915 -0.739 RESID 44 (T): C 173.969 173.969 173.720 0.249 RESID 44 (T): CA 62.132 62.132 62.016 0.116 RESID 44 (T): CB 68.989 68.989 70.394 -1.405 RESID 44 (T): H 7.781 7.781 7.222 0.559 RESID 45 (W): N 129.666 129.666 128.426 1.240 RESID 45 (W): HA 5.676 5.676 5.378 0.298 RESID 45 (W): C 175.999 175.999 176.329 -0.330 RESID 45 (W): CA 56.606 56.606 56.774 -0.168 RESID 45 (W): CB 30.641 30.641 30.803 -0.162 RESID 45 (W): H 8.041 8.041 9.058 -1.017 RESID 46 (Y): N 122.938 122.938 119.846 3.092 RESID 46 (Y): HA 6.338 6.338 6.064 0.274 RESID 46 (Y): C 173.663 173.663 173.693 -0.030 RESID 46 (Y): CA 56.307 56.307 55.188 1.119 RESID 46 (Y): CB 44.125 44.125 42.133 1.992 RESID 46 (Y): H 10.329 10.329 9.589 0.740 RESID 47 (K): N 118.986 118.986 119.373 -0.387 RESID 47 (K): HA 4.771 4.771 5.146 -0.375 RESID 47 (K): C 172.462 172.462 174.140 -1.678 RESID 47 (K): CA 53.712 53.712 51.997 1.715 RESID 47 (K): CB 34.118 34.118 33.790 0.328 RESID 47 (K): H 8.923 8.923 9.113 -0.190 RESID 48 (P): HA 4.802 4.802 4.828 -0.026 RESID 48 (P): C 176.747 176.747 176.204 0.543 RESID 48 (P): CA 62.665 62.665 62.605 0.060 RESID 48 (P): CB 32.039 32.039 31.482 0.557 RESID 49 (E): N 125.285 125.285 123.404 1.881 RESID 49 (E): HA 3.988 3.988 4.450 -0.462 RESID 49 (E): C 170.927 170.927 174.165 -3.238 RESID 49 (E): CA 57.870 57.870 56.197 1.673 RESID 49 (E): CB 33.230 33.230 32.680 0.550 RESID 49 (E): H 7.771 7.771 8.742 -0.971 RESID 50 (N): N 122.328 122.328 123.586 -1.258 RESID 50 (N): HA 5.398 5.398 5.658 -0.260 RESID 50 (N): C 173.648 173.648 173.598 0.050 RESID 50 (N): CA 51.686 51.686 52.629 -0.943 RESID 50 (N): CB 39.646 39.646 40.332 -0.686 RESID 50 (N): H 8.148 8.148 8.438 -0.290 RESID 51 (A): N 126.527 126.527 128.175 -1.648 RESID 51 (A): HA 4.453 4.453 4.487 -0.034 RESID 51 (A): C 172.872 172.872 174.329 -1.457 RESID 51 (A): CA 51.597 51.597 51.346 0.251 RESID 51 (A): CB 19.670 19.670 22.405 -2.735 RESID 51 (A): H 7.085 7.085 8.483 -1.398 RESID 52 (T): N 112.831 112.831 115.778 -2.947 RESID 52 (T): HA 5.167 5.167 4.777 0.390 RESID 52 (T): C 172.852 172.852 173.066 -0.214 RESID 52 (T): CA 62.232 62.232 61.709 0.523 RESID 52 (T): CB 71.068 71.068 70.060 1.008 RESID 52 (T): H 8.036 8.036 8.714 -0.678 RESID 53 (F): N 127.883 127.883 129.840 -1.957 RESID 53 (F): HA 5.323 5.323 5.325 -0.002 RESID 53 (F): C 172.928 172.928 173.407 -0.479 RESID 53 (F): CA 55.275 55.275 56.149 -0.874 RESID 53 (F): CB 43.205 43.205 41.607 1.598 RESID 53 (F): H 9.714 9.714 9.550 0.164 RESID 54 (V): N 127.284 127.284 128.171 -0.887 RESID 54 (V): HA 4.320 4.320 4.254 0.066 RESID 54 (V): C 175.842 175.842 174.313 1.529 RESID 54 (V): CA 60.152 60.152 59.869 0.283 RESID 54 (V): CB 31.738 31.738 31.828 -0.090 RESID 54 (V): H 8.583 8.583 8.833 -0.250 RESID 55 (N): N 125.723 125.723 125.478 0.245 RESID 55 (N): HA 4.160 4.160 4.099 0.061 RESID 55 (N): C 176.333 176.333 175.013 1.320 RESID 55 (N): CA 53.589 53.589 53.343 0.246 RESID 55 (N): CB 38.645 38.645 39.487 -0.842 RESID 55 (N): H 8.970 8.970 8.436 0.534 RESID 56 (G): N 114.389 114.389 114.176 0.213 RESID 56 (G): C 173.882 173.882 174.973 -1.091 RESID 56 (G): CA 44.676 44.676 45.996 -1.320 RESID 56 (G): H 8.360 8.360 8.351 0.009 RESID 57 (N): N 115.511 115.511 119.973 -4.462 RESID 57 (N): HA 4.511 4.511 4.741 -0.230 RESID 57 (N): C 174.741 174.741 175.048 -0.307 RESID 57 (N): CA 54.213 54.213 54.552 -0.339 RESID 57 (N): CB 38.629 38.629 40.141 -1.512 RESID 57 (N): H 8.149 8.149 8.407 -0.258 RESID 58 (Q): N 118.128 118.128 117.105 1.023 RESID 58 (Q): HA 4.960 4.960 4.716 0.244 RESID 58 (Q): C 172.603 172.603 173.171 -0.568 RESID 58 (Q): CA 52.633 52.633 52.734 -0.101 RESID 58 (Q): CB 30.568 30.568 29.278 1.290 RESID 58 (Q): H 7.702 7.702 7.675 0.027 RESID 59 (P): HA 4.940 4.940 4.619 0.321 RESID 59 (P): C 176.506 176.506 176.253 0.253 RESID 59 (P): CA 62.256 62.256 62.904 -0.648 RESID 59 (P): CB 32.660 32.660 32.119 0.541 RESID 60 (I): N 120.974 120.974 125.137 -4.163 RESID 60 (I): HA 4.274 4.274 4.024 0.250 RESID 60 (I): C 175.190 175.190 174.848 0.342 RESID 60 (I): CA 60.687 60.687 60.136 0.550 RESID 60 (I): CB 42.745 42.745 40.329 2.416 RESID 60 (I): H 8.126 8.126 8.763 -0.637 RESID 61 (V): N 128.224 128.224 129.740 -1.516 RESID 61 (V): HA 4.113 4.113 4.574 -0.461 RESID 61 (V): C 175.973 175.973 175.918 0.055 RESID 61 (V): CA 64.276 64.276 61.032 3.244 RESID 61 (V): CB 31.930 31.930 31.768 0.162 RESID 61 (V): H 8.421 8.421 8.577 -0.156 RESID 62 (T): N 118.454 118.454 123.228 -4.774 RESID 62 (T): HA 5.021 5.021 4.574 0.447 RESID 62 (T): C 174.936 174.936 174.225 0.711 RESID 62 (T): CA 61.286 61.286 61.204 0.082 RESID 62 (T): CB 71.133 71.133 70.543 0.590 RESID 62 (T): H 7.989 7.989 9.066 -1.077 RESID 63 (R): N 118.225 118.225 118.366 -0.141 RESID 63 (R): HA 5.429 5.429 5.196 0.233 RESID 63 (R): C 175.607 175.607 175.305 0.302 RESID 63 (R): CA 52.647 52.647 53.370 -0.723 RESID 63 (R): CB 33.603 33.603 32.926 0.677 RESID 63 (R): H 9.336 9.336 9.011 0.325 RESID 64 (I): N 119.746 119.746 122.283 -2.537 RESID 64 (I): HA 4.465 4.465 4.017 0.448 RESID 64 (I): C 179.206 179.206 177.212 1.994 RESID 64 (I): CA 60.189 60.189 61.594 -1.405 RESID 64 (I): CB 38.248 38.248 38.044 0.204 RESID 64 (I): H 8.741 8.741 8.647 0.094 RESID 65 (G): N 116.059 116.059 117.111 -1.052 RESID 65 (G): C 174.185 174.185 173.293 0.892 RESID 65 (G): CA 47.671 47.671 46.348 1.323 RESID 65 (G): H 9.316 9.316 9.240 0.076 RESID 66 (S): N 114.840 114.840 114.049 0.791 RESID 66 (S): HA 4.160 4.160 3.880 0.280 RESID 66 (S): C 170.281 170.281 171.660 -1.379 RESID 66 (S): CA 56.207 56.207 55.154 1.053 RESID 66 (S): CB 63.737 63.737 65.647 -1.910 RESID 66 (S): H 7.412 7.412 7.141 0.271 RESID 67 (P): HA 2.639 2.639 3.716 -1.077 RESID 67 (P): C 170.030 170.030 174.115 -4.085 RESID 67 (P): CA 59.670 59.670 61.615 -1.946 RESID 67 (P): CB 25.910 25.910 30.849 -4.939 RESID 68 (F): N 111.778 111.778 119.382 -7.604 RESID 68 (F): HA 4.493 4.493 4.428 0.065 RESID 68 (F): C 177.055 177.055 175.727 1.328 RESID 68 (F): CA 55.628 55.628 56.771 -1.143 RESID 68 (F): CB 43.358 43.358 41.164 2.194 RESID 68 (F): H 6.610 6.610 7.113 -0.503 RESID 69 (L): N 119.491 119.491 121.888 -2.397 RESID 69 (L): HA 4.313 4.313 4.526 -0.213 RESID 69 (L): C 176.326 176.326 177.943 -1.617 RESID 69 (L): CA 56.231 56.231 57.430 -1.199 RESID 69 (L): CB 40.870 40.870 41.630 -0.760 RESID 69 (L): H 8.388 8.388 8.925 -0.537 RESID 70 (N): N 112.229 112.229 116.020 -3.791 RESID 70 (N): HA 4.842 4.842 4.752 0.090 RESID 70 (N): C 175.620 175.620 174.580 1.040 RESID 70 (N): CA 51.668 51.668 52.203 -0.535 RESID 70 (N): CB 37.653 37.653 36.926 0.727 RESID 70 (N): H 7.675 7.675 8.460 -0.785 RESID 71 (A): N 123.955 123.955 123.982 -0.027 RESID 71 (A): HA 4.559 4.559 4.493 0.066 RESID 71 (A): C 174.274 174.274 175.474 -1.200 RESID 71 (A): CA 51.470 51.470 50.591 0.879 RESID 71 (A): CB 17.843 17.843 18.447 -0.604 RESID 71 (A): H 7.152 7.152 7.214 -0.062 RESID 72 (P): HA 4.413 4.413 4.295 0.118 RESID 72 (P): C 176.342 176.342 175.791 0.551 RESID 72 (P): CA 63.119 63.119 63.562 -0.443 RESID 72 (P): CB 32.156 32.156 31.471 0.685 RESID 73 (V): N 121.078 121.078 118.892 2.186 RESID 73 (V): HA 4.284 4.284 4.474 -0.190 RESID 73 (V): C 177.864 177.864 177.454 0.410 RESID 73 (V): CA 63.277 63.277 59.392 3.885 RESID 73 (V): CB 32.724 32.724 33.865 -1.141 RESID 73 (V): H 8.328 8.328 8.094 0.234 RESID 74 (G): N 114.118 114.118 109.116 5.002 RESID 74 (G): C 173.963 173.963 173.754 0.209 RESID 74 (G): CA 44.785 44.785 44.786 -0.001 RESID 74 (G): H 8.781 8.781 8.854 -0.073 RESID 75 (G): N 107.324 107.324 109.308 -1.984 RESID 75 (G): C 173.460 173.460 172.348 1.112 RESID 75 (G): CA 43.748 43.748 44.400 -0.652 RESID 75 (G): H 7.278 7.278 7.853 -0.575 RESID 76 (N): N 119.682 119.682 121.934 -2.252 RESID 76 (N): HA 5.422 5.422 5.199 0.223 RESID 76 (N): C 175.760 175.760 174.099 1.661 RESID 76 (N): CA 52.277 52.277 52.494 -0.217 RESID 76 (N): CB 39.213 39.213 41.177 -1.964 RESID 76 (N): H 8.797 8.797 8.568 0.229 RESID 77 (L): N 129.545 129.545 128.114 1.431 RESID 77 (L): HA 4.871 4.871 5.013 -0.142 RESID 77 (L): C 174.374 174.374 174.471 -0.097 RESID 77 (L): CA 52.214 52.214 51.328 0.886 RESID 77 (L): CB 43.071 43.071 43.793 -0.722 RESID 77 (L): H 10.083 10.083 9.017 1.066 RESID 78 (P): HA 4.329 4.329 4.507 -0.178 RESID 78 (P): C 177.553 177.553 176.069 1.484 RESID 78 (P): CA 62.581 62.581 62.048 0.533 RESID 78 (P): CB 32.721 32.721 32.685 0.036 RESID 79 (A): N 125.294 125.294 121.683 3.611 RESID 79 (A): HA 4.260 4.260 4.018 0.242 RESID 79 (A): C 179.984 179.984 178.021 1.963 RESID 79 (A): CA 53.178 53.178 52.605 0.573 RESID 79 (A): CB 18.246 18.246 18.936 -0.690 RESID 79 (A): H 8.585 8.585 8.119 0.466 RESID 80 (G): N 110.970 110.970 111.217 -0.247 RESID 80 (G): C 173.499 173.499 174.108 -0.609 RESID 80 (G): CA 45.954 45.954 44.855 1.099 RESID 80 (G): H 8.004 8.004 8.699 -0.695 RESID 81 (A): N 122.249 122.249 124.231 -1.982 RESID 81 (A): HA 4.251 4.251 4.320 -0.069 RESID 81 (A): C 175.709 175.709 175.781 -0.072 RESID 81 (A): CA 52.765 52.765 52.673 0.092 RESID 81 (A): CB 20.853 20.853 19.169 1.684 RESID 81 (A): H 7.363 7.363 7.418 -0.055 RESID 82 (T): N 114.980 114.980 120.823 -5.843 RESID 82 (T): HA 5.171 5.171 5.309 -0.138 RESID 82 (T): C 174.618 174.618 173.882 0.736 RESID 82 (T): CA 62.118 62.118 61.752 0.366 RESID 82 (T): CB 70.555 70.555 69.912 0.644 RESID 82 (T): H 8.181 8.181 8.226 -0.045 RESID 83 (I): N 127.480 127.480 129.359 -1.879 RESID 83 (I): HA 4.404 4.404 4.331 0.073 RESID 83 (I): C 173.926 173.926 174.357 -0.431 RESID 83 (I): CA 58.339 58.339 59.118 -0.779 RESID 83 (I): CB 42.228 42.228 40.974 1.254 RESID 83 (I): H 9.627 9.627 9.265 0.362 RESID 84 (V): N 128.246 128.246 128.078 0.168 RESID 84 (V): HA 4.673 4.673 4.267 0.406 RESID 84 (V): C 175.501 175.501 175.069 0.432 RESID 84 (V): CA 62.135 62.135 61.358 0.777 RESID 84 (V): CB 31.656 31.656 32.889 -1.233 RESID 84 (V): H 8.059 8.059 8.466 -0.407 RESID 85 (Y): N 126.862 126.862 125.713 1.149 RESID 85 (Y): HA 5.425 5.425 4.905 0.520 RESID 85 (Y): C 174.273 174.273 173.960 0.313 RESID 85 (Y): CA 55.811 55.811 55.861 -0.050 RESID 85 (Y): CB 42.276 42.276 40.395 1.881 RESID 85 (Y): H 8.840 8.840 8.862 -0.022 RESID 86 (D): N 115.086 115.086 121.746 -6.660 RESID 86 (D): HA 5.468 5.468 4.914 0.554 RESID 86 (D): C 177.943 177.943 175.125 2.818 RESID 86 (D): CA 54.203 54.203 53.648 0.555 RESID 86 (D): CB 43.575 43.575 42.877 0.698 RESID 86 (D): H 8.843 8.843 8.987 -0.144 RESID 87 (E): N 124.208 124.208 120.241 3.967 RESID 87 (E): HA 5.115 5.115 5.136 -0.021 RESID 87 (E): C 173.613 173.613 174.606 -0.993 RESID 87 (E): CA 55.772 55.772 54.942 0.830 RESID 87 (E): CB 35.507 35.507 32.466 3.041 RESID 87 (E): H 8.121 8.121 7.654 0.467 RESID 88 (V): N 121.754 121.754 127.202 -5.448 RESID 88 (V): HA 5.714 5.714 4.655 1.059 RESID 88 (V): C 175.480 175.480 174.954 0.526 RESID 88 (V): CA 59.770 59.770 60.999 -1.230 RESID 88 (V): CB 35.644 35.644 33.307 2.337 RESID 88 (V): H 8.822 8.822 8.976 -0.154 RESID 89 (C): N 118.234 118.234 125.824 -7.590 RESID 89 (C): HA 6.299 6.299 5.923 0.376 RESID 89 (C): C 174.126 174.126 174.297 -0.171 RESID 89 (C): CA 56.085 56.085 56.770 -0.685 RESID 89 (C): CB 33.104 33.104 32.336 0.768 RESID 89 (C): H 9.404 9.404 9.527 -0.123 RESID 90 (I): N 122.085 122.085 122.605 -0.520 RESID 90 (I): HA 5.233 5.233 4.643 0.590 RESID 90 (I): C 176.210 176.210 174.035 2.175 RESID 90 (I): CA 61.559 61.559 60.678 0.881 RESID 90 (I): CB 41.489 41.489 40.377 1.112 RESID 90 (I): H 9.773 9.773 9.536 0.237 RESID 91 (Q): N 125.884 125.884 127.858 -1.974 RESID 91 (Q): HA 4.619 4.619 4.827 -0.208 RESID 91 (Q): C 176.019 176.019 174.547 1.472 RESID 91 (Q): CA 55.222 55.222 53.353 1.869 RESID 91 (Q): CB 31.193 31.193 32.202 -1.009 RESID 91 (Q): H 8.910 8.910 8.448 0.462 RESID 92 (A): N 131.300 131.300 130.414 0.886 RESID 92 (A): HA 4.524 4.524 4.110 0.414 RESID 92 (A): C 178.514 178.514 177.072 1.442 RESID 92 (A): CA 53.466 53.466 54.068 -0.602 RESID 92 (A): CB 18.269 18.269 18.305 -0.036 RESID 92 (A): H 9.888 9.888 9.136 0.752 RESID 93 (G): N 107.622 107.622 112.700 -5.078 RESID 93 (G): C 174.796 174.796 173.613 1.183 RESID 93 (G): CA 46.470 46.470 44.783 1.687 RESID 93 (G): H 9.675 9.675 8.376 1.299 RESID 94 (H): N 118.233 118.233 118.590 -0.357 RESID 94 (H): HA 4.826 4.826 4.892 -0.066 RESID 94 (H): C 173.575 173.575 172.717 0.858 RESID 94 (H): CA 56.220 56.220 55.574 0.646 RESID 94 (H): CB 31.733 31.733 33.902 -2.169 RESID 94 (H): H 8.337 8.337 8.418 -0.081 RESID 95 (I): N 118.964 118.964 120.398 -1.434 RESID 95 (I): HA 5.211 5.211 4.430 0.781 RESID 95 (I): C 174.555 174.555 173.691 0.864 RESID 95 (I): CA 60.982 60.982 60.179 0.803 RESID 95 (I): CB 38.783 38.783 40.441 -1.658 RESID 95 (I): H 8.116 8.116 8.443 -0.327 RESID 96 (W): N 127.092 127.092 127.953 -0.861 RESID 96 (W): HA 5.477 5.477 5.701 -0.224 RESID 96 (W): C 176.216 176.216 175.689 0.527 RESID 96 (W): CA 54.243 54.243 55.112 -0.869 RESID 96 (W): CB 31.768 31.768 33.073 -1.305 RESID 96 (W): H 9.869 9.869 9.232 0.637 RESID 97 (I): N 113.283 113.283 117.939 -4.656 RESID 97 (I): HA 5.472 5.472 5.173 0.299 RESID 97 (I): C 175.278 175.278 175.046 0.232 RESID 97 (I): CA 59.184 59.184 58.856 0.328 RESID 97 (I): CB 39.649 39.649 40.175 -0.526 RESID 97 (I): H 8.893 8.893 8.999 -0.106 RESID 98 (G): N 109.684 109.684 113.629 -3.945 RESID 98 (G): C 172.048 172.048 172.433 -0.385 RESID 98 (G): CA 45.120 45.120 43.717 1.403 RESID 98 (G): H 9.043 9.043 8.814 0.229 RESID 99 (Y): N 117.809 117.809 122.009 -4.200 RESID 99 (Y): HA 4.908 4.908 4.930 -0.022 RESID 99 (Y): C 172.626 172.626 172.741 -0.115 RESID 99 (Y): CA 56.259 56.259 55.226 1.033 RESID 99 (Y): CB 40.147 40.147 40.702 -0.555 RESID 99 (Y): H 8.434 8.434 8.385 0.049 RESID 100 (N): N 117.139 117.139 119.873 -2.734 RESID 100 (N): HA 5.286 5.286 5.273 0.013 RESID 100 (N): C 175.315 175.315 174.495 0.820 RESID 100 (N): CA 51.986 51.986 51.915 0.071 RESID 100 (N): CB 39.375 39.375 40.541 -1.166 RESID 100 (N): H 8.844 8.844 8.510 0.334 RESID 101 (A): N 126.218 126.218 128.523 -2.305 RESID 101 (A): HA 4.637 4.637 4.783 -0.146 RESID 101 (A): C 179.095 179.095 178.895 0.200 RESID 101 (A): CA 51.212 51.212 50.722 0.490 RESID 101 (A): CB 20.642 20.642 20.165 0.477 RESID 101 (A): H 8.870 8.870 9.006 -0.136 RESID 102 (Y): N 121.067 121.067 119.023 2.044 RESID 102 (Y): HA 4.339 4.339 4.290 0.049 RESID 102 (Y): C 175.986 175.986 175.575 0.411 RESID 102 (Y): CA 60.144 60.144 60.311 -0.167 RESID 102 (Y): CB 37.653 37.653 37.816 -0.163 RESID 102 (Y): H 8.720 8.720 8.876 -0.156 RESID 103 (N): N 115.289 115.289 117.032 -1.743 RESID 103 (N): HA 4.412 4.412 4.524 -0.112 RESID 103 (N): C 175.963 175.963 176.006 -0.043 RESID 103 (N): CA 52.246 52.246 52.290 -0.044 RESID 103 (N): CB 37.245 37.245 37.257 -0.012 RESID 103 (N): H 7.490 7.490 7.331 0.159 RESID 104 (G): N 107.204 107.204 108.390 -1.186 RESID 104 (G): C 174.620 174.620 173.499 1.121 RESID 104 (G): CA 45.128 45.128 44.905 0.223 RESID 104 (G): H 8.020 8.020 8.076 -0.056 RESID 105 (N): N 118.581 118.581 120.315 -1.734 RESID 105 (N): HA 4.576 4.576 4.532 0.044 RESID 105 (N): C 173.805 173.805 174.000 -0.195 RESID 105 (N): CA 53.030 53.030 52.712 0.318 RESID 105 (N): CB 38.984 38.984 39.151 -0.167 RESID 105 (N): H 7.703 7.703 7.844 -0.141 RESID 106 (R): N 123.191 123.191 127.560 -4.369 RESID 106 (R): HA 4.564 4.564 4.529 0.035 RESID 106 (R): C 174.360 174.360 174.879 -0.519 RESID 106 (R): CA 54.662 54.662 54.893 -0.231 RESID 106 (R): CB 30.607 30.607 29.779 0.829 RESID 106 (R): H 8.635 8.635 8.684 -0.049 RESID 107 (V): N 128.482 128.482 126.279 2.203 RESID 107 (V): HA 4.553 4.553 4.510 0.043 RESID 107 (V): C 172.290 172.290 173.924 -1.634 RESID 107 (V): CA 60.684 60.684 60.924 -0.240 RESID 107 (V): CB 34.477 34.477 33.505 0.972 RESID 107 (V): H 8.668 8.668 8.424 0.244 RESID 108 (Y): N 119.055 119.055 124.880 -5.825 RESID 108 (Y): HA 5.493 5.493 5.421 0.072 RESID 108 (Y): C 175.215 175.215 174.967 0.248 RESID 108 (Y): CA 56.572 56.572 56.352 0.220 RESID 108 (Y): CB 42.435 42.435 41.261 1.174 RESID 108 (Y): H 8.944 8.944 9.139 -0.195 RESID 109 (C): N 124.377 124.377 122.712 1.665 RESID 109 (C): HA 5.445 5.445 5.020 0.425 RESID 109 (C): C 171.899 171.899 173.421 -1.522 RESID 109 (C): CA 54.165 54.165 55.670 -1.505 RESID 109 (C): CB 29.803 29.803 31.204 -1.401 RESID 109 (C): H 9.675 9.675 8.936 0.739 RESID 110 (P): HA 4.179 4.179 3.314 0.865 RESID 110 (P): C 175.490 175.490 176.912 -1.422 RESID 110 (P): CA 62.598 62.598 63.225 -0.627 RESID 110 (P): CB 29.456 29.456 30.676 -1.220 RESID 111 (V): N 109.293 109.293 113.462 -4.169 RESID 111 (V): HA 4.409 4.409 3.491 0.918 RESID 111 (V): C 173.598 173.598 174.644 -1.046 RESID 111 (V): CA 61.093 61.093 65.138 -4.045 RESID 111 (V): CB 33.521 33.521 30.171 3.350 RESID 111 (V): H 8.382 8.382 7.384 0.998 RESID 112 (R): N 110.825 110.825 117.809 -6.984 RESID 112 (R): HA 3.158 3.158 4.348 -1.190 RESID 112 (R): C 175.480 175.480 174.294 1.186 RESID 112 (R): CA 54.449 54.449 54.372 0.077 RESID 112 (R): CB 32.146 32.146 33.435 -1.289 RESID 112 (R): H 6.735 6.735 7.798 -1.063 RESID 113 (T): N 111.002 111.002 123.185 -12.183 RESID 113 (T): HA 4.238 4.238 4.307 -0.069 RESID 113 (T): C 174.123 174.123 173.466 0.657 RESID 113 (T): CA 62.468 62.468 64.467 -1.999 RESID 113 (T): CB 70.502 70.502 69.335 1.167 RESID 113 (T): H 8.898 8.898 7.762 1.136 RESID 114 (C): N 119.522 119.522 123.859 -4.337 RESID 114 (C): HA 4.515 4.515 5.585 -1.070 RESID 114 (C): C 172.669 172.669 172.774 -0.105 RESID 114 (C): CA 59.617 59.617 57.196 2.421 RESID 114 (C): CB 29.545 29.545 32.216 -2.671 RESID 114 (C): H 7.936 7.936 8.413 -0.477 RESID 115 (Q): N 129.342 129.342 121.295 8.047 RESID 115 (Q): HA 4.628 4.628 4.589 0.039 RESID 115 (Q): C 175.456 175.456 174.182 1.274 RESID 115 (Q): CA 54.242 54.242 54.682 -0.440 RESID 115 (Q): CB 31.176 31.176 31.809 -0.633 RESID 115 (Q): H 7.963 7.963 8.632 -0.669 RESID 116 (G): N 112.311 112.311 112.229 0.082 RESID 116 (G): C 171.907 171.907 172.308 -0.401 RESID 116 (G): CA 44.217 44.217 45.298 -1.081 RESID 116 (G): H 8.591 8.591 8.186 0.405 RESID 117 (V): N 110.113 110.113 114.774 -4.661 RESID 117 (V): HA 4.138 4.138 4.604 -0.466 RESID 117 (V): C 171.857 171.857 173.290 -1.433 RESID 117 (V): CA 57.957 57.957 57.535 0.422 RESID 117 (V): CB 32.549 32.549 33.744 -1.195 RESID 117 (V): H 7.745 7.745 7.793 -0.048 RESID 118 (P): HA 4.496 4.496 3.783 0.713 RESID 118 (P): CA 61.490 61.490 62.090 -0.600 RESID 118 (P): CB 29.760 29.760 30.615 -0.855 RESID 119 (P): HA 4.376 4.376 4.089 0.287 RESID 119 (P): C 176.006 176.006 176.001 0.005 RESID 119 (P): CA 64.156 64.156 62.411 1.744 RESID 119 (P): CB 34.035 34.035 32.373 1.662 RESID 120 (N): N 124.472 124.472 120.596 3.876 RESID 120 (N): HA 4.904 4.904 4.745 0.159 RESID 120 (N): C 172.963 172.963 173.984 -1.021 RESID 120 (N): CA 53.115 53.115 52.327 0.788 RESID 120 (N): CB 39.227 39.227 38.379 0.848 RESID 120 (N): H 8.414 8.414 7.927 0.487 RESID 121 (H): N 120.276 120.276 119.402 0.874 RESID 121 (H): HA 4.427 4.427 4.831 -0.404 RESID 121 (H): C 174.788 174.788 174.132 0.656 RESID 121 (H): CA 55.700 55.700 53.871 1.829 RESID 121 (H): CB 30.708 30.708 31.038 -0.331 RESID 121 (H): H 8.591 8.591 7.893 0.698 RESID 122 (I): N 120.474 120.474 124.717 -4.243 RESID 122 (I): HA 4.345 4.345 4.376 -0.031 RESID 122 (I): C 174.718 174.718 174.407 0.311 RESID 122 (I): CA 58.130 58.130 58.523 -0.393 RESID 122 (I): CB 39.770 39.770 38.224 1.546 RESID 122 (I): H 8.883 8.883 8.929 -0.046 RESID 123 (P): HA 4.496 4.496 4.872 -0.376 RESID 123 (P): C 177.104 177.104 176.840 0.264 RESID 123 (P): CA 62.607 62.607 61.928 0.679 RESID 123 (P): CB 32.529 32.529 32.161 0.368 RESID 124 (G): N 111.030 111.030 112.349 -1.319 RESID 124 (G): C 173.906 173.906 173.574 0.332 RESID 124 (G): CA 43.117 43.117 44.087 -0.970 RESID 124 (G): H 8.553 8.553 8.654 -0.101 RESID 125 (V): N 121.916 121.916 121.557 0.359 RESID 125 (V): HA 3.920 3.920 3.925 -0.005 RESID 125 (V): C 176.148 176.148 175.221 0.927 RESID 125 (V): CA 63.638 63.638 62.883 0.755 RESID 125 (V): CB 32.118 32.118 32.419 -0.301 RESID 125 (V): H 8.493 8.493 8.254 0.239 RESID 126 (A): N 127.872 127.872 129.551 -1.679 RESID 126 (A): HA 4.490 4.490 4.282 0.208 RESID 126 (A): C 179.447 179.447 177.064 2.383 RESID 126 (A): CA 52.669 52.669 51.234 1.435 RESID 126 (A): CB 20.628 20.628 20.042 0.586 RESID 126 (A): H 8.835 8.835 8.138 0.697 RESID 127 (W): N 121.928 121.928 123.135 -1.207 RESID 127 (W): HA 5.113 5.113 4.849 0.264 RESID 127 (W): C 174.684 174.684 175.722 -1.038 RESID 127 (W): CA 55.629 55.629 56.319 -0.690 RESID 127 (W): CB 28.154 28.154 30.594 -2.440 RESID 127 (W): H 8.555 8.555 8.937 -0.382 RESID 128 (G): N 103.981 103.981 104.727 -0.746 RESID 128 (G): C 171.694 171.694 172.391 -0.697 RESID 128 (G): CA 45.689 45.689 44.631 1.058 RESID 128 (G): H 7.280 7.280 7.585 -0.305 RESID 129 (V): N 119.078 119.078 120.651 -1.573 RESID 129 (V): HA 4.343 4.343 4.417 -0.074 RESID 129 (V): C 173.255 173.255 174.717 -1.462 RESID 129 (V): CA 60.661 60.661 60.342 0.319 RESID 129 (V): CB 35.551 35.551 33.885 1.666 RESID 129 (V): H 8.274 8.274 8.428 -0.154 RESID 130 (F): N 122.633 122.633 126.461 -3.828 RESID 130 (F): HA 5.544 5.544 4.943 0.601 RESID 130 (F): C 175.771 175.771 175.775 -0.004 RESID 130 (F): CA 57.176 57.176 57.531 -0.355 RESID 130 (F): CB 40.670 40.670 40.181 0.489 RESID 130 (F): H 8.464 8.464 8.860 -0.396 N HA C CA CB H RESID 3 (A): -1.297 -0.111 0.795 0.664 -0.575 0.133 RESID 4 (K): -1.604 -0.085 0.906 0.005 1.629 -0.123 RESID 5 (N): -1.512 -0.123 1.189 0.179 -0.911 -0.074 RESID 6 (Y): -0.719 -0.031 -1.794 -1.609 -0.913 0.131 RESID 7 (M): 3.623 0.657 0.716 -0.945 1.306 0.313 RESID 8 (D): -0.467 0.047 0.989 -0.158 -0.115 0.386 RESID 9 (K): -3.379 -0.206 1.367 1.519 -2.603 0.318 RESID 10 (G): -2.977 ----- -0.209 -0.003 ----- -0.321 RESID 11 (T): -7.814 -0.121 -1.190 -2.595 0.464 -0.143 RESID 12 (S): 1.961 -0.009 0.780 -1.488 0.327 -0.324 RESID 13 (S): 0.019 -0.066 1.410 1.265 0.118 0.325 RESID 14 (S): -4.031 -0.320 -0.876 0.543 0.943 -0.269 RESID 15 (T): -0.003 0.019 -1.268 -1.467 0.502 0.122 RESID 16 (V): 0.998 0.055 0.557 0.229 2.150 0.100 RESID 17 (V): 5.729 -0.286 -0.063 0.303 -0.513 0.038 RESID 18 (K): 4.124 -0.217 0.717 0.071 0.908 0.733 RESID 19 (D): -0.171 -0.153 0.808 0.210 -1.380 -0.367 RESID 20 (G): -0.021 ----- 0.928 0.955 ----- 0.356 RESID 21 (K): 0.349 -0.136 -0.260 0.646 0.674 -0.058 RESID 22 (T): -3.863 0.302 0.144 -1.538 0.872 -0.216 RESID 24 (S): ----- -0.142 0.964 0.622 0.623 ----- RESID 25 (A): -2.482 -0.306 0.826 0.750 0.102 -0.041 RESID 26 (S): 0.720 0.209 0.340 -0.455 1.109 0.351 RESID 27 (T): 5.627 -0.001 -0.746 0.223 0.413 -0.017 RESID 28 (P): ----- 0.194 -0.176 -0.181 0.480 ----- RESID 29 (A): 3.680 0.516 0.733 -0.366 1.216 0.038 RESID 30 (T): 1.714 0.487 -0.552 -2.100 1.173 -0.496 RESID 31 (R): 2.898 -0.066 0.331 0.483 -0.145 0.792 RESID 32 (P): ----- 0.074 0.877 -0.032 0.207 ----- RESID 33 (V): -4.565 -0.102 2.258 1.298 0.916 0.087 RESID 34 (T): -5.759 -0.957 0.787 0.260 -1.916 0.236 RESID 35 (G): -3.589 ----- -0.633 -0.533 ----- -0.410 RESID 36 (S): -0.260 0.046 -0.397 -2.203 0.556 0.110 RESID 37 (W): 0.018 -0.491 0.569 1.248 0.509 0.032 RESID 38 (K): 0.453 -0.178 -1.965 0.758 0.717 -0.443 RESID 39 (K): -3.583 0.972 1.500 -1.321 1.218 -0.276 RESID 40 (N): -1.021 0.238 1.574 -1.621 -1.560 -0.360 RESID 41 (Q): -5.336 0.047 -0.367 0.204 -0.107 0.089 RESID 42 (Y): 3.062 0.256 -0.903 -1.165 -0.354 0.331 RESID 43 (G): -1.840 ----- -0.812 0.020 ----- -0.025 RESID 44 (T): 3.180 -0.739 0.249 0.116 -1.405 0.559 RESID 45 (W): 1.240 0.298 -0.330 -0.168 -0.162 -1.017 RESID 46 (Y): 3.092 0.274 -0.030 1.119 1.992 0.740 RESID 47 (K): -0.387 -0.375 -1.678 1.715 0.328 -0.190 RESID 48 (P): ----- -0.026 0.543 0.060 0.557 ----- RESID 49 (E): 1.881 -0.462 -3.238 1.673 0.550 -0.971 RESID 50 (N): -1.258 -0.260 0.050 -0.943 -0.686 -0.290 RESID 51 (A): -1.648 -0.034 -1.457 0.251 -2.735 -1.398 RESID 52 (T): -2.947 0.390 -0.214 0.523 1.008 -0.678 RESID 53 (F): -1.957 -0.002 -0.479 -0.874 1.598 0.164 RESID 54 (V): -0.887 0.066 1.529 0.283 -0.090 -0.250 RESID 55 (N): 0.245 0.061 1.320 0.246 -0.842 0.534 RESID 56 (G): 0.213 ----- -1.091 -1.320 ----- 0.009 RESID 57 (N): -4.462 -0.230 -0.307 -0.339 -1.512 -0.258 RESID 58 (Q): 1.023 0.244 -0.568 -0.101 1.290 0.027 RESID 59 (P): ----- 0.321 0.253 -0.648 0.541 ----- RESID 60 (I): -4.163 0.250 0.342 0.550 2.416 -0.637 RESID 61 (V): -1.516 -0.461 0.055 3.244 0.162 -0.156 RESID 62 (T): -4.774 0.447 0.711 0.082 0.590 -1.077 RESID 63 (R): -0.141 0.233 0.302 -0.723 0.677 0.325 RESID 64 (I): -2.537 0.448 1.994 -1.405 0.204 0.094 RESID 65 (G): -1.052 ----- 0.892 1.323 ----- 0.076 RESID 66 (S): 0.791 0.280 -1.379 1.053 -1.910 0.271 RESID 67 (P): ----- -1.077 -4.085 -1.946 -4.939 ----- RESID 68 (F): -7.604 0.065 1.328 -1.143 2.194 -0.503 RESID 69 (L): -2.397 -0.213 -1.617 -1.199 -0.760 -0.537 RESID 70 (N): -3.791 0.090 1.040 -0.535 0.727 -0.785 RESID 71 (A): -0.027 0.066 -1.200 0.879 -0.604 -0.062 RESID 72 (P): ----- 0.118 0.551 -0.443 0.685 ----- RESID 73 (V): 2.186 -0.190 0.410 3.885 -1.141 0.234 RESID 74 (G): 5.002 ----- 0.209 -0.001 ----- -0.073 RESID 75 (G): -1.984 ----- 1.112 -0.652 ----- -0.575 RESID 76 (N): -2.252 0.223 1.661 -0.217 -1.964 0.229 RESID 77 (L): 1.431 -0.142 -0.097 0.886 -0.722 1.066 RESID 78 (P): ----- -0.178 1.484 0.533 0.036 ----- RESID 79 (A): 3.611 0.242 1.963 0.573 -0.690 0.466 RESID 80 (G): -0.247 ----- -0.609 1.099 ----- -0.695 RESID 81 (A): -1.982 -0.069 -0.072 0.092 1.684 -0.055 RESID 82 (T): -5.843 -0.138 0.736 0.366 0.644 -0.045 RESID 83 (I): -1.879 0.073 -0.431 -0.779 1.254 0.362 RESID 84 (V): 0.168 0.406 0.432 0.777 -1.233 -0.407 RESID 85 (Y): 1.149 0.520 0.313 -0.050 1.881 -0.022 RESID 86 (D): -6.660 0.554 2.818 0.555 0.698 -0.144 RESID 87 (E): 3.967 -0.021 -0.993 0.830 3.041 0.467 RESID 88 (V): -5.448 1.059 0.526 -1.230 2.337 -0.154 RESID 89 (C): -7.590 0.376 -0.171 -0.685 0.768 -0.123 RESID 90 (I): -0.520 0.590 2.175 0.881 1.112 0.237 RESID 91 (Q): -1.974 -0.208 1.472 1.869 -1.009 0.462 RESID 92 (A): 0.886 0.414 1.442 -0.602 -0.036 0.752 RESID 93 (G): -5.078 ----- 1.183 1.687 ----- 1.299 RESID 94 (H): -0.357 -0.066 0.858 0.646 -2.169 -0.081 RESID 95 (I): -1.434 0.781 0.864 0.803 -1.658 -0.327 RESID 96 (W): -0.861 -0.224 0.527 -0.869 -1.305 0.637 RESID 97 (I): -4.656 0.299 0.232 0.328 -0.526 -0.106 RESID 98 (G): -3.945 ----- -0.385 1.403 ----- 0.229 RESID 99 (Y): -4.200 -0.022 -0.115 1.033 -0.555 0.049 RESID 100 (N): -2.734 0.013 0.820 0.071 -1.166 0.334 RESID 101 (A): -2.305 -0.146 0.200 0.490 0.477 -0.136 RESID 102 (Y): 2.044 0.049 0.411 -0.167 -0.163 -0.156 RESID 103 (N): -1.743 -0.112 -0.043 -0.044 -0.012 0.159 RESID 104 (G): -1.186 ----- 1.121 0.223 ----- -0.056 RESID 105 (N): -1.734 0.044 -0.195 0.318 -0.167 -0.141 RESID 106 (R): -4.369 0.035 -0.519 -0.231 0.829 -0.049 RESID 107 (V): 2.203 0.043 -1.634 -0.240 0.972 0.244 RESID 108 (Y): -5.825 0.072 0.248 0.220 1.174 -0.195 RESID 109 (C): 1.665 0.425 -1.522 -1.505 -1.401 0.739 RESID 110 (P): ----- 0.865 -1.422 -0.627 -1.220 ----- RESID 111 (V): -4.169 0.918 -1.046 -4.045 3.350 0.998 RESID 112 (R): -6.984 -1.190 1.186 0.077 -1.289 -1.063 RESID 113 (T): -12.183 -0.069 0.657 -1.999 1.167 1.136 RESID 114 (C): -4.337 -1.070 -0.105 2.421 -2.671 -0.477 RESID 115 (Q): 8.047 0.039 1.274 -0.440 -0.633 -0.669 RESID 116 (G): 0.082 ----- -0.401 -1.081 ----- 0.405 RESID 117 (V): -4.661 -0.466 -1.433 0.422 -1.195 -0.048 RESID 118 (P): ----- 0.713 ----- -0.600 -0.855 ----- RESID 119 (P): ----- 0.287 0.005 1.744 1.662 ----- RESID 120 (N): 3.876 0.159 -1.021 0.788 0.848 0.487 RESID 121 (H): 0.874 -0.404 0.656 1.829 -0.331 0.698 RESID 122 (I): -4.243 -0.031 0.311 -0.393 1.546 -0.046 RESID 123 (P): ----- -0.376 0.264 0.679 0.368 ----- RESID 124 (G): -1.319 ----- 0.332 -0.970 ----- -0.101 RESID 125 (V): 0.359 -0.005 0.927 0.755 -0.301 0.239 RESID 126 (A): -1.679 0.208 2.383 1.435 0.586 0.697 RESID 127 (W): -1.207 0.264 -1.038 -0.690 -2.440 -0.382 RESID 128 (G): -0.746 ----- -0.697 1.058 ----- -0.305 RESID 129 (V): -1.573 -0.074 -1.462 0.319 1.666 -0.154 RESID 130 (F): -3.828 0.601 -0.004 -0.355 0.489 -0.396 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 115 Average Difference: 1.195 +/- 3.240 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 143 Average Difference: -0.045 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 127 Average Difference: -0.158 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 128 Average Difference: -0.051 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 113 Average Difference: -0.097 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 115 Average Difference: -0.004 +/- 0.468 ppm