For BMRB entry 19034: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.383 -1.926 RESID 3 (H): N 118.891 118.891 118.769 0.122 RESID 3 (H): HA 4.833 4.833 4.543 0.290 RESID 3 (H): CA 50.518 50.518 53.737 -3.219 RESID 3 (H): CB 26.412 26.412 29.200 -2.788 RESID 3 (H): H 8.079 8.079 8.316 -0.237 RESID 4 (P): HA 2.016 2.016 3.892 -1.876 RESID 4 (P): CA 59.967 59.967 62.394 -2.427 RESID 4 (P): CB 29.938 29.938 32.041 -2.103 RESID 5 (T): N 113.236 113.236 111.578 1.658 RESID 5 (T): HA 4.430 4.430 4.667 -0.237 RESID 5 (T): CA 56.748 56.748 59.795 -3.047 RESID 5 (T): CB 69.859 69.859 70.932 -1.073 RESID 5 (T): H 6.242 6.242 8.143 -1.901 RESID 6 (E): N 114.417 114.417 119.673 -5.256 RESID 6 (E): HA 4.175 4.175 4.327 -0.152 RESID 6 (E): CA 55.424 55.424 57.048 -1.624 RESID 6 (E): CB 26.129 26.129 29.653 -3.524 RESID 6 (E): H 10.185 10.185 8.741 1.444 RESID 7 (V): N 119.290 119.290 118.892 0.398 RESID 7 (V): HA 5.038 5.038 4.686 0.352 RESID 7 (V): CA 58.276 58.276 61.361 -3.085 RESID 7 (V): CB 30.522 30.522 33.712 -3.190 RESID 7 (V): H 8.270 8.270 7.717 0.553 RESID 8 (L): N 130.138 130.138 122.670 7.468 RESID 8 (L): HA 4.641 4.641 5.055 -0.414 RESID 8 (L): CA 49.788 49.788 54.094 -4.306 RESID 8 (L): CB 43.885 43.885 45.998 -2.112 RESID 8 (L): H 9.316 9.316 9.030 0.286 RESID 9 (C): N 123.769 123.769 126.883 -3.114 RESID 9 (C): HA 5.039 5.039 5.175 -0.136 RESID 9 (C): CA 53.248 53.248 56.901 -3.653 RESID 9 (C): CB 26.228 26.228 29.303 -3.075 RESID 9 (C): H 8.902 8.902 9.127 -0.225 RESID 10 (L): N 127.313 127.313 127.727 -0.414 RESID 10 (L): HA 4.584 4.584 5.225 -0.641 RESID 10 (L): CA 51.368 51.368 53.452 -2.084 RESID 10 (L): CB 40.709 40.709 45.106 -4.397 RESID 10 (L): H 9.203 9.203 9.035 0.168 RESID 11 (M): N 124.158 124.158 117.586 6.572 RESID 11 (M): HA 4.481 4.481 4.817 -0.336 RESID 11 (M): CA 52.655 52.655 55.034 -2.379 RESID 11 (M): CB 33.156 33.156 36.884 -3.728 RESID 11 (M): H 9.161 9.161 7.821 1.340 RESID 12 (N): N 114.067 114.067 113.013 1.054 RESID 12 (N): HA 4.281 4.281 4.294 -0.013 RESID 12 (N): CA 51.685 51.685 54.542 -2.857 RESID 12 (N): CB 35.314 35.314 36.722 -1.408 RESID 12 (N): H 8.842 8.842 8.999 -0.157 RESID 13 (M): N 118.202 118.202 117.424 0.778 RESID 13 (M): HA 3.952 3.952 4.302 -0.350 RESID 13 (M): CA 55.132 55.132 58.074 -2.942 RESID 13 (M): CB 31.944 31.944 33.480 -1.536 RESID 13 (M): H 8.519 8.519 8.216 0.303 RESID 14 (V): N 110.436 110.436 113.382 -2.946 RESID 14 (V): HA 4.452 4.452 4.051 0.401 RESID 14 (V): CA 55.821 55.821 61.346 -5.525 RESID 14 (V): CB 32.754 32.754 32.858 -0.104 RESID 14 (V): H 6.949 6.949 7.762 -0.813 RESID 15 (L): N 123.248 123.248 119.623 3.625 RESID 15 (L): HA 4.779 4.779 4.751 0.028 RESID 15 (L): CA 48.881 48.881 51.927 -3.046 RESID 15 (L): CB 39.500 39.500 43.221 -3.721 RESID 15 (L): H 8.346 8.346 8.058 0.288 RESID 16 (P): HA 3.883 3.883 4.387 -0.504 RESID 16 (P): CA 56.106 56.106 64.095 -7.989 RESID 16 (P): CB 29.513 29.513 31.887 -2.374 RESID 17 (E): N 119.496 119.496 114.910 4.586 RESID 17 (E): HA 4.111 4.111 4.549 -0.438 RESID 17 (E): CA 54.495 54.495 56.210 -1.715 RESID 17 (E): CB 26.888 26.888 29.111 -2.223 RESID 17 (E): H 7.754 7.754 8.446 -0.692 RESID 18 (E): N 112.697 112.697 119.294 -6.597 RESID 18 (E): HA 3.978 3.978 4.471 -0.493 RESID 18 (E): CA 56.285 56.285 56.267 0.018 RESID 18 (E): CB 26.076 26.076 31.654 -5.579 RESID 18 (E): H 8.975 8.975 7.809 1.166 RESID 19 (L): N 113.096 113.096 122.414 -9.318 RESID 19 (L): HA 4.419 4.419 4.316 0.103 RESID 19 (L): CA 50.949 50.949 55.362 -4.413 RESID 19 (L): CB 40.343 40.343 40.431 -0.088 RESID 19 (L): H 7.266 7.266 8.242 -0.976 RESID 20 (L): N 119.130 119.130 117.786 1.344 RESID 20 (L): HA 4.038 4.038 4.462 -0.424 RESID 20 (L): CA 54.002 54.002 54.372 -0.370 RESID 20 (L): CB 40.266 40.266 42.488 -2.222 RESID 20 (L): H 7.102 7.102 7.445 -0.343 RESID 21 (D): N 120.713 120.713 121.024 -0.311 RESID 21 (D): HA 4.607 4.607 4.649 -0.042 RESID 21 (D): CA 50.806 50.806 55.445 -4.639 RESID 21 (D): CB 40.567 40.567 41.805 -1.238 RESID 21 (D): H 8.071 8.071 7.925 0.146 RESID 22 (D): N 126.353 126.353 124.459 1.894 RESID 22 (D): HA 4.242 4.242 4.438 -0.196 RESID 22 (D): CA 55.650 55.650 56.423 -0.773 RESID 22 (D): CB 38.083 38.083 41.180 -3.097 RESID 22 (D): H 8.835 8.835 8.827 0.008 RESID 23 (E): N 119.623 119.623 116.906 2.717 RESID 23 (E): HA 4.066 4.066 4.356 -0.290 RESID 23 (E): CA 56.840 56.840 57.172 -0.332 RESID 23 (E): CB 26.412 26.412 28.943 -2.531 RESID 23 (E): H 8.177 8.177 8.834 -0.657 RESID 24 (E): N 121.959 121.959 119.916 2.043 RESID 24 (E): HA 3.996 3.996 4.327 -0.331 RESID 24 (E): CA 56.361 56.361 56.658 -0.298 RESID 24 (E): CB 26.457 26.457 30.713 -4.256 RESID 24 (E): H 8.218 8.218 7.824 0.394 RESID 25 (Y): N 119.522 119.522 121.983 -2.461 RESID 25 (Y): HA 3.951 3.951 3.992 -0.041 RESID 25 (Y): CA 59.647 59.647 62.374 -2.727 RESID 25 (Y): CB 36.005 36.005 38.697 -2.692 RESID 25 (Y): H 8.694 8.694 7.888 0.806 RESID 26 (E): N 116.410 116.410 116.678 -0.268 RESID 26 (E): HA 3.702 3.702 4.005 -0.303 RESID 26 (E): CA 56.329 56.329 59.088 -2.759 RESID 26 (E): CB 26.178 26.178 29.513 -3.335 RESID 26 (E): H 7.852 7.852 8.110 -0.258 RESID 27 (E): N 118.895 118.895 119.776 -0.881 RESID 27 (E): HA 3.921 3.921 4.067 -0.146 RESID 27 (E): CA 56.445 56.445 58.748 -2.303 RESID 27 (E): CB 26.240 26.240 29.113 -2.873 RESID 27 (E): H 7.555 7.555 7.616 -0.061 RESID 28 (I): N 121.720 121.720 119.871 1.849 RESID 28 (I): HA 3.642 3.642 3.615 0.027 RESID 28 (I): CA 62.355 62.355 65.034 -2.679 RESID 28 (I): CB 35.066 35.066 37.458 -2.392 RESID 28 (I): H 7.918 7.918 8.127 -0.209 RESID 29 (V): N 119.336 119.336 119.121 0.215 RESID 29 (V): HA 3.035 3.035 3.556 -0.521 RESID 29 (V): CA 64.607 64.607 66.716 -2.109 RESID 29 (V): CB 29.064 29.064 30.698 -1.634 RESID 29 (V): H 7.832 7.832 7.405 0.427 RESID 30 (E): N 116.291 116.291 119.441 -3.150 RESID 30 (E): HA 3.877 3.877 4.069 -0.192 RESID 30 (E): CA 56.061 56.061 59.069 -3.008 RESID 30 (E): CB 26.111 26.111 29.084 -2.973 RESID 30 (E): H 7.405 7.405 7.592 -0.187 RESID 31 (D): N 120.811 120.811 120.549 0.262 RESID 31 (D): HA 4.374 4.374 4.327 0.047 RESID 31 (D): CA 54.532 54.532 57.565 -3.033 RESID 31 (D): CB 37.285 37.285 40.796 -3.511 RESID 31 (D): H 8.471 8.471 8.566 -0.095 RESID 32 (V): N 121.006 121.006 119.016 1.990 RESID 32 (V): HA 3.411 3.411 3.711 -0.300 RESID 32 (V): CA 64.215 64.215 65.177 -0.962 RESID 32 (V): CB 28.545 28.545 31.516 -2.971 RESID 32 (V): H 8.655 8.655 7.271 1.384 RESID 33 (R): N 122.143 122.143 121.277 0.866 RESID 33 (R): HA 3.493 3.493 3.797 -0.304 RESID 33 (R): CA 58.431 58.431 60.300 -1.869 RESID 33 (R): CB 27.232 27.232 29.921 -2.689 RESID 33 (R): H 8.507 8.507 7.784 0.723 RESID 34 (D): N 120.971 120.971 118.340 2.631 RESID 34 (D): HA 4.256 4.256 4.318 -0.062 RESID 34 (D): CA 55.100 55.100 57.335 -2.235 RESID 34 (D): CB 38.076 38.076 40.818 -2.742 RESID 34 (D): H 8.633 8.633 7.975 0.658 RESID 35 (E): N 119.918 119.918 117.514 2.404 RESID 35 (E): HA 4.064 4.064 4.083 -0.019 RESID 35 (E): CA 56.431 56.431 58.665 -2.234 RESID 35 (E): CB 26.860 26.860 29.698 -2.838 RESID 35 (E): H 8.184 8.184 7.564 0.620 RESID 36 (C): N 114.288 114.288 118.626 -4.338 RESID 36 (C): HA 4.374 4.374 4.586 -0.212 RESID 36 (C): CA 62.543 62.543 61.380 1.163 RESID 36 (C): CB 24.910 24.910 27.945 -3.035 RESID 36 (C): H 8.584 8.584 8.278 0.306 RESID 37 (S): N 114.987 114.987 116.437 -1.450 RESID 37 (S): HA 5.135 5.135 4.388 0.747 RESID 37 (S): CA 58.124 58.124 61.297 -3.173 RESID 37 (S): CB 60.481 60.481 62.739 -2.257 RESID 37 (S): H 8.164 8.164 7.843 0.321 RESID 38 (K): N 119.574 119.574 120.970 -1.396 RESID 38 (K): HA 3.804 3.804 4.029 -0.225 RESID 38 (K): CA 55.490 55.490 58.487 -2.997 RESID 38 (K): CB 29.371 29.371 32.440 -3.069 RESID 38 (K): H 7.111 7.111 7.608 -0.497 RESID 39 (Y): N 116.372 116.372 116.354 0.018 RESID 39 (Y): HA 4.304 4.304 4.673 -0.369 RESID 39 (Y): CA 55.924 55.924 57.819 -1.895 RESID 39 (Y): CB 37.122 37.122 39.783 -2.661 RESID 39 (Y): H 7.576 7.576 7.959 -0.383 RESID 40 (G): N 103.718 103.718 106.203 -2.485 RESID 40 (G): CA 42.186 42.186 45.431 -3.245 RESID 40 (G): H 7.380 7.380 7.628 -0.248 RESID 41 (L): N 118.877 118.877 122.529 -3.652 RESID 41 (L): HA 4.332 4.332 4.782 -0.450 RESID 41 (L): CA 53.070 53.070 54.132 -1.062 RESID 41 (L): CB 39.959 39.959 44.894 -4.935 RESID 41 (L): H 8.260 8.260 8.525 -0.265 RESID 42 (V): N 127.032 127.032 126.355 0.677 RESID 42 (V): HA 3.507 3.507 3.371 0.136 RESID 42 (V): CA 59.948 59.948 62.777 -2.829 RESID 42 (V): CB 30.002 30.002 31.766 -1.764 RESID 42 (V): H 8.598 8.598 8.306 0.292 RESID 43 (K): N 130.977 130.977 128.768 2.209 RESID 43 (K): HA 4.126 4.126 4.022 0.104 RESID 43 (K): CA 55.022 55.022 58.656 -3.634 RESID 43 (K): CB 32.093 32.093 33.119 -1.026 RESID 43 (K): H 9.307 9.307 8.690 0.617 RESID 44 (S): N 110.453 110.453 107.894 2.559 RESID 44 (S): HA 4.492 4.492 4.661 -0.169 RESID 44 (S): CA 55.890 55.890 57.315 -1.425 RESID 44 (S): CB 62.940 62.940 65.820 -2.880 RESID 44 (S): H 7.938 7.938 7.692 0.246 RESID 45 (I): N 118.542 118.542 118.922 -0.380 RESID 45 (I): HA 5.050 5.050 5.133 -0.083 RESID 45 (I): CA 57.531 57.531 60.716 -3.185 RESID 45 (I): CB 40.320 40.320 42.233 -1.913 RESID 45 (I): H 8.136 8.136 8.298 -0.162 RESID 46 (E): N 125.456 125.456 124.540 0.916 RESID 46 (E): HA 4.700 4.700 4.754 -0.054 RESID 46 (E): CA 52.467 52.467 55.022 -2.555 RESID 46 (E): CB 30.763 30.763 31.906 -1.143 RESID 46 (E): H 9.364 9.364 9.383 -0.019 RESID 47 (I): N 122.471 122.471 127.792 -5.321 RESID 47 (I): HA 4.705 4.705 4.552 0.153 RESID 47 (I): CA 56.335 56.335 58.171 -1.836 RESID 47 (I): CB 36.788 36.788 38.606 -1.818 RESID 47 (I): H 8.672 8.672 8.634 0.038 RESID 48 (P): CB 29.876 29.876 32.172 -2.296 RESID 49 (R): N 120.907 120.907 122.558 -1.651 RESID 49 (R): HA 4.707 4.707 4.741 -0.034 RESID 49 (R): CB 29.928 29.928 29.637 0.291 RESID 49 (R): H 7.944 7.944 8.313 -0.369 RESID 50 (P): HA 4.392 4.392 4.480 -0.088 RESID 50 (P): CA 60.628 60.628 62.768 -2.140 RESID 50 (P): CB 29.626 29.626 32.785 -3.159 RESID 51 (V): N 121.425 121.425 120.739 0.686 RESID 51 (V): HA 3.987 3.987 4.171 -0.184 RESID 51 (V): CA 58.857 58.857 61.639 -2.782 RESID 51 (V): CB 32.238 32.238 31.827 0.411 RESID 51 (V): H 7.992 7.992 8.460 -0.468 RESID 52 (D): N 127.160 127.160 128.986 -1.826 RESID 52 (D): HA 4.237 4.237 4.324 -0.087 RESID 52 (D): CA 53.288 53.288 54.922 -1.634 RESID 52 (D): CB 37.950 37.950 40.303 -2.353 RESID 52 (D): H 8.746 8.746 9.085 -0.339 RESID 53 (G): N 108.483 108.483 104.463 4.020 RESID 53 (G): CA 42.974 42.974 44.805 -1.831 RESID 53 (G): H 8.589 8.589 7.992 0.597 RESID 54 (V): N 120.874 120.874 123.425 -2.551 RESID 54 (V): HA 4.159 4.159 4.042 0.117 RESID 54 (V): CA 58.489 58.489 62.671 -4.182 RESID 54 (V): CB 32.033 32.033 32.130 -0.097 RESID 54 (V): H 7.804 7.804 7.910 -0.106 RESID 55 (E): N 126.140 126.140 126.380 -0.240 RESID 55 (E): HA 4.173 4.173 4.240 -0.067 RESID 55 (E): CA 53.696 53.696 56.953 -3.257 RESID 55 (E): CB 26.760 26.760 30.386 -3.626 RESID 55 (E): H 8.578 8.578 8.592 -0.014 RESID 56 (V): N 124.648 124.648 118.856 5.792 RESID 56 (V): HA 4.355 4.355 4.620 -0.265 RESID 56 (V): CA 57.070 57.070 58.151 -1.081 RESID 56 (V): CB 29.806 29.806 32.661 -2.855 RESID 56 (V): H 7.661 7.661 8.041 -0.380 RESID 57 (P): HA 4.117 4.117 4.485 -0.368 RESID 57 (P): CA 61.241 61.241 64.059 -2.818 RESID 57 (P): CB 29.245 29.245 32.298 -3.053 RESID 58 (G): N 109.755 109.755 111.105 -1.350 RESID 58 (G): CA 42.847 42.847 45.332 -2.485 RESID 58 (G): H 8.577 8.577 8.543 0.034 RESID 59 (C): N 118.400 118.400 119.222 -0.822 RESID 59 (C): HA 4.055 4.055 4.307 -0.252 RESID 59 (C): CA 59.324 59.324 60.651 -1.327 RESID 59 (C): CB 24.178 24.178 28.186 -4.008 RESID 59 (C): H 7.631 7.631 7.706 -0.075 RESID 60 (G): N 119.002 119.002 113.075 5.927 RESID 60 (G): CA 42.139 42.139 45.531 -3.392 RESID 60 (G): H 10.447 10.447 8.465 1.982 RESID 61 (K): N 122.250 122.250 119.289 2.961 RESID 61 (K): HA 4.331 4.331 4.569 -0.238 RESID 61 (K): CA 52.944 52.944 55.512 -2.568 RESID 61 (K): CB 33.173 33.173 33.482 -0.309 RESID 61 (K): H 8.233 8.233 7.066 1.167 RESID 62 (I): N 118.312 118.312 118.124 0.188 RESID 62 (I): HA 4.296 4.296 4.431 -0.135 RESID 62 (I): CA 57.386 57.386 59.452 -2.066 RESID 62 (I): CB 39.003 39.003 41.937 -2.934 RESID 62 (I): H 7.272 7.272 7.891 -0.619 RESID 63 (F): N 125.445 125.445 122.876 2.569 RESID 63 (F): HA 5.300 5.300 5.599 -0.299 RESID 63 (F): CA 53.494 53.494 56.099 -2.606 RESID 63 (F): CB 39.791 39.791 41.465 -1.674 RESID 63 (F): H 8.876 8.876 8.626 0.250 RESID 64 (V): N 122.504 122.504 120.410 2.094 RESID 64 (V): HA 4.320 4.320 4.793 -0.473 RESID 64 (V): CA 58.528 58.528 61.257 -2.729 RESID 64 (V): CB 32.571 32.571 35.861 -3.290 RESID 64 (V): H 9.161 9.161 9.384 -0.223 RESID 65 (E): N 127.687 127.687 122.319 5.368 RESID 65 (E): HA 4.677 4.677 4.872 -0.195 RESID 65 (E): CA 51.445 51.445 54.661 -3.216 RESID 65 (E): CB 28.559 28.559 32.931 -4.372 RESID 65 (E): H 8.601 8.601 8.913 -0.312 RESID 66 (F): N 126.672 126.672 123.198 3.474 RESID 66 (F): HA 5.093 5.093 5.362 -0.269 RESID 66 (F): CA 55.185 55.185 56.888 -1.703 RESID 66 (F): CB 39.141 39.141 41.960 -2.819 RESID 66 (F): H 9.352 9.352 8.837 0.515 RESID 67 (T): N 109.616 109.616 114.681 -5.065 RESID 67 (T): HA 4.248 4.248 4.620 -0.372 RESID 67 (T): CA 60.963 60.963 61.493 -0.530 RESID 67 (T): CB 66.974 66.974 69.144 -2.170 RESID 67 (T): H 9.072 9.072 8.520 0.552 RESID 68 (S): N 111.776 111.776 114.005 -2.229 RESID 68 (S): HA 4.922 4.922 4.872 0.050 RESID 68 (S): CA 53.411 53.411 57.098 -3.687 RESID 68 (S): CB 63.507 63.507 65.904 -2.397 RESID 68 (S): H 7.511 7.511 7.576 -0.065 RESID 69 (V): N 123.476 123.476 122.408 1.068 RESID 69 (V): HA 3.405 3.405 3.857 -0.452 RESID 69 (V): CA 62.588 62.588 65.807 -3.219 RESID 69 (V): CB 28.878 28.878 31.628 -2.750 RESID 69 (V): H 8.854 8.854 8.860 -0.006 RESID 70 (F): N 119.530 119.530 114.419 5.111 RESID 70 (F): HA 4.229 4.229 4.603 -0.374 RESID 70 (F): CA 57.902 57.902 60.392 -2.490 RESID 70 (F): CB 36.263 36.263 38.583 -2.320 RESID 70 (F): H 7.673 7.673 8.319 -0.646 RESID 71 (D): N 120.024 120.024 119.611 0.413 RESID 71 (D): HA 4.176 4.176 4.598 -0.422 RESID 71 (D): CA 54.306 54.306 56.814 -2.508 RESID 71 (D): CB 37.867 37.867 41.124 -3.257 RESID 71 (D): H 7.585 7.585 7.587 -0.002 RESID 72 (C): N 119.689 119.689 120.052 -0.363 RESID 72 (C): HA 2.796 2.796 2.584 0.211 RESID 72 (C): CA 57.147 57.147 62.568 -5.420 RESID 72 (C): CB 25.349 25.349 27.152 -1.803 RESID 72 (C): H 7.087 7.087 7.573 -0.486 RESID 73 (Q): N 117.350 117.350 117.147 0.203 RESID 73 (Q): HA 4.406 4.406 4.054 0.352 RESID 73 (Q): CA 56.361 56.361 58.766 -2.405 RESID 73 (Q): CB 26.883 26.883 28.561 -1.678 RESID 73 (Q): H 8.478 8.478 8.216 0.262 RESID 74 (K): N 119.692 119.692 119.702 -0.010 RESID 74 (K): HA 3.774 3.774 4.187 -0.413 RESID 74 (K): CA 56.827 56.827 58.811 -1.984 RESID 74 (K): CB 29.502 29.502 32.565 -3.063 RESID 74 (K): H 7.468 7.468 7.745 -0.277 RESID 75 (A): N 124.287 124.287 122.817 1.470 RESID 75 (A): HA 2.595 2.595 3.551 -0.956 RESID 75 (A): CA 51.696 51.696 54.942 -3.246 RESID 75 (A): CB 17.091 17.091 18.266 -1.175 RESID 75 (A): H 7.549 7.549 7.788 -0.239 RESID 76 (M): N 118.919 118.919 117.756 1.163 RESID 76 (M): HA 3.490 3.490 3.898 -0.408 RESID 76 (M): CA 56.956 56.956 58.629 -1.673 RESID 76 (M): CB 28.966 28.966 31.451 -2.485 RESID 76 (M): H 8.700 8.700 8.443 0.257 RESID 77 (Q): N 118.282 118.282 119.682 -1.400 RESID 77 (Q): HA 3.856 3.856 4.141 -0.285 RESID 77 (Q): CA 55.700 55.700 58.137 -2.437 RESID 77 (Q): CB 25.781 25.781 28.906 -3.125 RESID 77 (Q): H 7.798 7.798 7.808 -0.010 RESID 78 (G): N 106.137 106.137 107.960 -1.823 RESID 78 (G): CA 43.748 43.748 46.795 -3.047 RESID 78 (G): H 7.797 7.797 8.208 -0.411 RESID 79 (L): N 118.753 118.753 118.568 0.185 RESID 79 (L): HA 4.190 4.190 4.563 -0.373 RESID 79 (L): CA 53.263 53.263 53.088 0.175 RESID 79 (L): CB 40.914 40.914 42.266 -1.352 RESID 79 (L): H 8.039 8.039 7.804 0.235 RESID 80 (T): N 114.360 114.360 117.980 -3.620 RESID 80 (T): HA 3.550 3.550 4.012 -0.462 RESID 80 (T): CA 63.539 63.539 64.950 -1.411 RESID 80 (T): CB 66.102 66.102 68.412 -2.310 RESID 80 (T): H 7.177 7.177 7.508 -0.331 RESID 81 (G): N 115.554 115.554 115.992 -0.438 RESID 81 (G): CA 42.993 42.993 45.184 -2.191 RESID 81 (G): H 8.680 8.680 8.805 -0.125 RESID 82 (R): N 120.945 120.945 119.695 1.250 RESID 82 (R): HA 4.093 4.093 4.411 -0.318 RESID 82 (R): CA 53.446 53.446 55.750 -2.304 RESID 82 (R): CB 28.148 28.148 31.808 -3.660 RESID 82 (R): H 7.520 7.520 7.516 0.004 RESID 83 (K): N 121.584 121.584 119.243 2.341 RESID 83 (K): HA 5.008 5.008 4.722 0.286 RESID 83 (K): CA 52.722 52.722 55.149 -2.427 RESID 83 (K): CB 31.590 31.590 33.414 -1.824 RESID 83 (K): H 8.165 8.165 8.642 -0.477 RESID 84 (F): N 125.104 125.104 123.103 2.001 RESID 84 (F): HA 4.437 4.437 4.509 -0.072 RESID 84 (F): CA 54.773 54.773 56.498 -1.725 RESID 84 (F): CB 39.087 39.087 38.623 0.464 RESID 84 (F): H 8.656 8.656 8.930 -0.274 RESID 85 (A): N 127.849 127.849 119.644 8.205 RESID 85 (A): HA 3.768 3.768 4.341 -0.573 RESID 85 (A): CA 51.048 51.048 52.474 -1.426 RESID 85 (A): CB 14.121 14.121 19.587 -5.466 RESID 85 (A): H 8.831 8.831 7.778 1.053 RESID 86 (N): N 113.065 113.065 116.636 -3.571 RESID 86 (N): HA 4.359 4.359 4.769 -0.410 RESID 86 (N): CA 51.409 51.409 53.642 -2.233 RESID 86 (N): CB 35.722 35.722 39.727 -4.005 RESID 86 (N): H 8.406 8.406 8.645 -0.239 RESID 87 (R): N 121.167 121.167 120.034 1.133 RESID 87 (R): HA 4.521 4.521 4.550 -0.029 RESID 87 (R): CA 52.786 52.786 55.430 -2.644 RESID 87 (R): CB 29.880 29.880 30.968 -1.088 RESID 87 (R): H 8.250 8.250 8.091 0.159 RESID 88 (V): N 121.437 121.437 119.024 2.413 RESID 88 (V): HA 4.274 4.274 4.192 0.082 RESID 88 (V): CA 59.281 59.281 62.065 -2.784 RESID 88 (V): CB 30.290 30.290 33.127 -2.837 RESID 88 (V): H 8.279 8.279 8.280 -0.001 RESID 89 (V): N 127.754 127.754 124.193 3.561 RESID 89 (V): HA 4.112 4.112 4.395 -0.283 RESID 89 (V): CA 61.131 61.131 60.584 0.547 RESID 89 (V): CB 30.108 30.108 33.817 -3.709 RESID 89 (V): H 8.601 8.601 7.897 0.704 RESID 90 (V): N 127.874 127.874 126.738 1.136 RESID 90 (V): HA 4.321 4.321 4.232 0.089 RESID 90 (V): CA 58.489 58.489 60.693 -2.204 RESID 90 (V): CB 32.346 32.346 33.840 -1.494 RESID 90 (V): H 7.866 7.866 7.961 -0.095 RESID 91 (T): N 114.187 114.187 116.355 -2.168 RESID 91 (T): HA 5.528 5.528 5.174 0.354 RESID 91 (T): CA 56.193 56.193 59.188 -2.995 RESID 91 (T): CB 69.553 69.553 71.295 -1.742 RESID 91 (T): H 8.119 8.119 8.145 -0.026 RESID 92 (K): N 116.111 116.111 120.042 -3.931 RESID 92 (K): HA 4.346 4.346 4.419 -0.073 RESID 92 (K): CA 52.654 52.654 55.463 -2.809 RESID 92 (K): CB 33.887 33.887 36.605 -2.718 RESID 92 (K): H 8.199 8.199 8.191 0.008 RESID 93 (Y): N 121.017 121.017 119.050 1.967 RESID 93 (Y): HA 4.960 4.960 4.544 0.416 RESID 93 (Y): CA 56.410 56.410 59.412 -3.002 RESID 93 (Y): CB 36.540 36.540 39.443 -2.902 RESID 93 (Y): H 8.450 8.450 8.428 0.022 RESID 94 (C): N 119.566 119.566 118.524 1.042 RESID 94 (C): HA 4.812 4.812 4.852 -0.040 RESID 94 (C): CA 54.001 54.001 56.644 -2.643 RESID 94 (C): CB 27.586 27.586 31.884 -4.298 RESID 94 (C): H 8.614 8.614 8.948 -0.334 RESID 95 (D): N 128.707 128.707 120.212 8.495 RESID 95 (D): HA 4.837 4.837 5.094 -0.257 RESID 95 (D): CA 50.010 50.010 52.249 -2.239 RESID 95 (D): CB 39.716 39.716 42.930 -3.214 RESID 95 (D): H 8.969 8.969 8.625 0.344 RESID 96 (P): CB 29.735 29.735 32.565 -2.830 RESID 97 (D): N 118.102 118.102 119.001 -0.899 RESID 97 (D): HA 4.429 4.429 4.570 -0.141 RESID 97 (D): CA 55.041 55.041 57.192 -2.151 RESID 97 (D): CB 37.759 37.759 40.829 -3.070 RESID 97 (D): H 8.189 8.189 8.758 -0.569 RESID 98 (S): N 116.394 116.394 112.732 3.662 RESID 98 (S): HA 3.961 3.961 4.258 -0.297 RESID 98 (S): CA 59.519 59.519 60.030 -0.511 RESID 98 (S): H 7.792 7.792 8.031 -0.239 RESID 99 (Y): N 121.890 121.890 124.627 -2.737 RESID 99 (Y): HA 3.742 3.742 4.114 -0.372 RESID 99 (Y): CA 58.797 58.797 61.577 -2.780 RESID 99 (Y): CB 36.175 36.175 38.558 -2.383 RESID 99 (Y): H 7.625 7.625 7.295 0.330 RESID 100 (H): N 118.065 118.065 114.349 3.716 RESID 100 (H): HA 4.130 4.130 4.594 -0.464 RESID 100 (H): CA 55.608 55.608 57.842 -2.234 RESID 100 (H): CB 25.794 25.794 30.166 -4.372 RESID 100 (H): H 8.425 8.425 7.964 0.461 RESID 101 (R): N 116.756 116.756 119.375 -2.619 RESID 101 (R): HA 4.101 4.101 4.573 -0.472 RESID 101 (R): CA 53.641 53.641 54.561 -0.920 RESID 101 (R): CB 28.109 28.109 31.567 -3.458 RESID 101 (R): H 7.406 7.406 7.380 0.026 RESID 102 (R): N 115.254 115.254 120.088 -4.834 RESID 102 (R): HA 2.300 2.300 3.214 -0.914 RESID 102 (R): CA 53.586 53.586 54.097 -0.511 RESID 102 (R): CB 25.084 25.084 28.917 -3.833 RESID 102 (R): H 7.297 7.297 8.369 -1.072 RESID 103 (D): N 119.588 119.588 120.196 -0.608 RESID 103 (D): HA 4.346 4.346 4.471 -0.125 RESID 103 (D): CA 49.581 49.581 53.608 -4.027 RESID 103 (D): CB 37.749 37.749 41.041 -3.292 RESID 103 (D): H 7.467 7.467 7.076 0.391 RESID 104 (F): N 120.438 120.438 118.034 2.404 RESID 104 (F): HA 4.340 4.340 4.682 -0.342 RESID 104 (F): CA 52.701 52.701 57.624 -4.923 RESID 104 (F): CB 36.842 36.842 39.287 -2.445 RESID 104 (F): H 7.138 7.138 6.932 0.206 N HA C CA CB H RESID 3 (H): 0.122 0.290 ----- -3.219 -2.788 -0.237 RESID 4 (P): ----- -1.876 ----- -2.427 -2.103 ----- RESID 5 (T): 1.658 -0.237 ----- -3.047 -1.073 -1.901 RESID 6 (E): -5.256 -0.152 ----- -1.624 -3.524 1.444 RESID 7 (V): 0.398 0.352 ----- -3.085 -3.190 0.553 RESID 8 (L): 7.468 -0.414 ----- -4.306 -2.112 0.286 RESID 9 (C): -3.114 -0.136 ----- -3.653 -3.075 -0.225 RESID 10 (L): -0.414 -0.641 ----- -2.084 -4.397 0.168 RESID 11 (M): 6.572 -0.336 ----- -2.379 -3.728 1.340 RESID 12 (N): 1.054 -0.013 ----- -2.857 -1.408 -0.157 RESID 13 (M): 0.778 -0.350 ----- -2.942 -1.536 0.303 RESID 14 (V): -2.946 0.401 ----- -5.525 -0.104 -0.813 RESID 15 (L): 3.625 0.028 ----- -3.046 -3.721 0.288 RESID 16 (P): ----- -0.504 ----- -7.989 -2.374 ----- RESID 17 (E): 4.586 -0.438 ----- -1.715 -2.223 -0.692 RESID 18 (E): -6.597 -0.493 ----- 0.018 -5.579 1.166 RESID 19 (L): -9.318 0.103 ----- -4.413 -0.088 -0.976 RESID 20 (L): 1.344 -0.424 ----- -0.370 -2.222 -0.343 RESID 21 (D): -0.311 -0.042 ----- -4.639 -1.238 0.146 RESID 22 (D): 1.894 -0.196 ----- -0.773 -3.097 0.008 RESID 23 (E): 2.717 -0.290 ----- -0.332 -2.531 -0.657 RESID 24 (E): 2.043 -0.331 ----- -0.298 -4.256 0.394 RESID 25 (Y): -2.461 -0.041 ----- -2.727 -2.692 0.806 RESID 26 (E): -0.268 -0.303 ----- -2.759 -3.335 -0.258 RESID 27 (E): -0.881 -0.146 ----- -2.303 -2.873 -0.061 RESID 28 (I): 1.849 0.027 ----- -2.679 -2.392 -0.209 RESID 29 (V): 0.215 -0.521 ----- -2.109 -1.634 0.427 RESID 30 (E): -3.150 -0.192 ----- -3.008 -2.973 -0.187 RESID 31 (D): 0.262 0.047 ----- -3.033 -3.511 -0.095 RESID 32 (V): 1.990 -0.300 ----- -0.962 -2.971 1.384 RESID 33 (R): 0.866 -0.304 ----- -1.869 -2.689 0.723 RESID 34 (D): 2.631 -0.062 ----- -2.235 -2.742 0.658 RESID 35 (E): 2.404 -0.019 ----- -2.234 -2.838 0.620 RESID 36 (C): -4.338 -0.212 ----- 1.163 -3.035 0.306 RESID 37 (S): -1.450 0.747 ----- -3.173 -2.257 0.321 RESID 38 (K): -1.396 -0.225 ----- -2.997 -3.069 -0.497 RESID 39 (Y): 0.018 -0.369 ----- -1.895 -2.661 -0.383 RESID 40 (G): -2.485 ----- ----- -3.245 ----- -0.248 RESID 41 (L): -3.652 -0.450 ----- -1.062 -4.935 -0.265 RESID 42 (V): 0.677 0.136 ----- -2.829 -1.764 0.292 RESID 43 (K): 2.209 0.104 ----- -3.634 -1.026 0.617 RESID 44 (S): 2.559 -0.169 ----- -1.425 -2.880 0.246 RESID 45 (I): -0.380 -0.083 ----- -3.185 -1.913 -0.162 RESID 46 (E): 0.916 -0.054 ----- -2.555 -1.143 -0.019 RESID 47 (I): -5.321 0.153 ----- -1.836 -1.818 0.038 RESID 48 (P): ----- ----- ----- ----- -2.296 ----- RESID 49 (R): -1.651 -0.034 ----- ----- 0.291 -0.369 RESID 50 (P): ----- -0.088 ----- -2.140 -3.159 ----- RESID 51 (V): 0.686 -0.184 ----- -2.782 0.411 -0.468 RESID 52 (D): -1.826 -0.087 ----- -1.634 -2.353 -0.339 RESID 53 (G): 4.020 ----- ----- -1.831 ----- 0.597 RESID 54 (V): -2.551 0.117 ----- -4.182 -0.097 -0.106 RESID 55 (E): -0.240 -0.067 ----- -3.257 -3.626 -0.014 RESID 56 (V): 5.792 -0.265 ----- -1.081 -2.855 -0.380 RESID 57 (P): ----- -0.368 ----- -2.818 -3.053 ----- RESID 58 (G): -1.350 ----- ----- -2.485 ----- 0.034 RESID 59 (C): -0.822 -0.252 ----- -1.327 -4.008 -0.075 RESID 60 (G): 5.927 ----- ----- -3.392 ----- 1.982 RESID 61 (K): 2.961 -0.238 ----- -2.568 -0.309 1.167 RESID 62 (I): 0.188 -0.135 ----- -2.066 -2.934 -0.619 RESID 63 (F): 2.569 -0.299 ----- -2.606 -1.674 0.250 RESID 64 (V): 2.094 -0.473 ----- -2.729 -3.290 -0.223 RESID 65 (E): 5.368 -0.195 ----- -3.216 -4.372 -0.312 RESID 66 (F): 3.474 -0.269 ----- -1.703 -2.819 0.515 RESID 67 (T): -5.065 -0.372 ----- -0.530 -2.170 0.552 RESID 68 (S): -2.229 0.050 ----- -3.687 -2.397 -0.065 RESID 69 (V): 1.068 -0.452 ----- -3.219 -2.750 -0.006 RESID 70 (F): 5.111 -0.374 ----- -2.490 -2.320 -0.646 RESID 71 (D): 0.413 -0.422 ----- -2.508 -3.257 -0.002 RESID 72 (C): -0.363 0.211 ----- -5.420 -1.803 -0.486 RESID 73 (Q): 0.203 0.352 ----- -2.405 -1.678 0.262 RESID 74 (K): -0.010 -0.413 ----- -1.984 -3.063 -0.277 RESID 75 (A): 1.470 -0.956 ----- -3.246 -1.175 -0.239 RESID 76 (M): 1.163 -0.408 ----- -1.673 -2.485 0.257 RESID 77 (Q): -1.400 -0.285 ----- -2.437 -3.125 -0.010 RESID 78 (G): -1.823 ----- ----- -3.047 ----- -0.411 RESID 79 (L): 0.185 -0.373 ----- 0.175 -1.352 0.235 RESID 80 (T): -3.620 -0.462 ----- -1.411 -2.310 -0.331 RESID 81 (G): -0.438 ----- ----- -2.191 ----- -0.125 RESID 82 (R): 1.250 -0.318 ----- -2.304 -3.660 0.004 RESID 83 (K): 2.341 0.286 ----- -2.427 -1.824 -0.477 RESID 84 (F): 2.001 -0.072 ----- -1.725 0.464 -0.274 RESID 85 (A): 8.205 -0.573 ----- -1.426 -5.466 1.053 RESID 86 (N): -3.571 -0.410 ----- -2.233 -4.005 -0.239 RESID 87 (R): 1.133 -0.029 ----- -2.644 -1.088 0.159 RESID 88 (V): 2.413 0.082 ----- -2.784 -2.837 -0.001 RESID 89 (V): 3.561 -0.283 ----- 0.547 -3.709 0.704 RESID 90 (V): 1.136 0.089 ----- -2.204 -1.494 -0.095 RESID 91 (T): -2.168 0.354 ----- -2.995 -1.742 -0.026 RESID 92 (K): -3.931 -0.073 ----- -2.809 -2.718 0.008 RESID 93 (Y): 1.967 0.416 ----- -3.002 -2.902 0.022 RESID 94 (C): 1.042 -0.040 ----- -2.643 -4.298 -0.334 RESID 95 (D): 8.495 -0.257 ----- -2.239 -3.214 0.344 RESID 96 (P): ----- ----- ----- ----- -2.830 ----- RESID 97 (D): -0.899 -0.141 ----- -2.151 -3.070 -0.569 RESID 98 (S): 3.662 -0.297 ----- -0.511 ----- -0.239 RESID 99 (Y): -2.737 -0.372 ----- -2.780 -2.383 0.330 RESID 100 (H): 3.716 -0.464 ----- -2.234 -4.372 0.461 RESID 101 (R): -2.619 -0.472 ----- -0.920 -3.458 0.026 RESID 102 (R): -4.834 -0.914 ----- -0.511 -3.833 -1.072 RESID 103 (D): -0.608 -0.125 ----- -4.027 -3.292 0.391 RESID 104 (F): 2.404 -0.342 ----- -4.923 -2.445 0.206 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 96 Average Difference: -0.400 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 94 Average Difference: 0.198 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.747 ppm Count: 100 Average Difference: 2.421 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 2.828 ppm Count: 95 Average Difference: 2.566 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 96 Average Difference: -0.051 +/- 0.568 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 45.200 -2.743 RESID 3 (H): N 118.891 118.891 118.461 0.430 RESID 3 (H): HA 4.833 4.833 4.600 0.233 RESID 3 (H): CA 50.518 50.518 53.948 -3.430 RESID 3 (H): CB 26.412 26.412 29.590 -3.178 RESID 3 (H): H 8.079 8.079 8.273 -0.194 RESID 4 (P): HA 2.016 2.016 3.258 -1.242 RESID 4 (P): CA 59.967 59.967 62.358 -2.391 RESID 4 (P): CB 29.938 29.938 31.989 -2.051 RESID 5 (T): N 113.236 113.236 115.880 -2.644 RESID 5 (T): HA 4.430 4.430 4.672 -0.242 RESID 5 (T): CA 56.748 56.748 59.862 -3.114 RESID 5 (T): CB 69.859 69.859 71.178 -1.319 RESID 5 (T): H 6.242 6.242 8.283 -2.041 RESID 6 (E): N 114.417 114.417 119.659 -5.242 RESID 6 (E): HA 4.175 4.175 4.632 -0.457 RESID 6 (E): CA 55.424 55.424 57.157 -1.733 RESID 6 (E): CB 26.129 26.129 28.898 -2.769 RESID 6 (E): H 10.185 10.185 8.833 1.352 RESID 7 (V): N 119.290 119.290 112.663 6.627 RESID 7 (V): HA 5.038 5.038 4.991 0.047 RESID 7 (V): CA 58.276 58.276 59.119 -0.843 RESID 7 (V): CB 30.522 30.522 35.486 -4.964 RESID 7 (V): H 8.270 8.270 7.384 0.886 RESID 8 (L): N 130.138 130.138 123.062 7.076 RESID 8 (L): HA 4.641 4.641 5.011 -0.370 RESID 8 (L): CA 49.788 49.788 54.117 -4.329 RESID 8 (L): CB 43.885 43.885 46.208 -2.323 RESID 8 (L): H 9.316 9.316 8.743 0.573 RESID 9 (C): N 123.769 123.769 126.388 -2.619 RESID 9 (C): HA 5.039 5.039 4.947 0.092 RESID 9 (C): CA 53.248 53.248 57.592 -4.344 RESID 9 (C): CB 26.228 26.228 28.818 -2.590 RESID 9 (C): H 8.902 8.902 9.039 -0.137 RESID 10 (L): N 127.313 127.313 128.648 -1.335 RESID 10 (L): HA 4.584 4.584 5.014 -0.430 RESID 10 (L): CA 51.368 51.368 53.258 -1.890 RESID 10 (L): CB 40.709 40.709 44.271 -3.562 RESID 10 (L): H 9.203 9.203 8.934 0.269 RESID 11 (M): N 124.158 124.158 120.689 3.469 RESID 11 (M): HA 4.481 4.481 4.732 -0.251 RESID 11 (M): CA 52.655 52.655 54.733 -2.078 RESID 11 (M): CB 33.156 33.156 36.486 -3.329 RESID 11 (M): H 9.161 9.161 7.898 1.263 RESID 12 (N): N 114.067 114.067 113.702 0.365 RESID 12 (N): HA 4.281 4.281 4.338 -0.057 RESID 12 (N): CA 51.685 51.685 54.825 -3.140 RESID 12 (N): CB 35.314 35.314 36.868 -1.554 RESID 12 (N): H 8.842 8.842 9.026 -0.184 RESID 13 (M): N 118.202 118.202 115.817 2.385 RESID 13 (M): HA 3.952 3.952 4.315 -0.363 RESID 13 (M): CA 55.132 55.132 58.151 -3.019 RESID 13 (M): CB 31.944 31.944 33.398 -1.454 RESID 13 (M): H 8.519 8.519 8.294 0.225 RESID 14 (V): N 110.436 110.436 112.393 -1.957 RESID 14 (V): HA 4.452 4.452 4.421 0.031 RESID 14 (V): CA 55.821 55.821 60.380 -4.559 RESID 14 (V): CB 32.754 32.754 34.812 -2.058 RESID 14 (V): H 6.949 6.949 7.466 -0.517 RESID 15 (L): N 123.248 123.248 119.041 4.207 RESID 15 (L): HA 4.779 4.779 4.881 -0.102 RESID 15 (L): CA 48.881 48.881 51.700 -2.819 RESID 15 (L): CB 39.500 39.500 43.302 -3.802 RESID 15 (L): H 8.346 8.346 8.258 0.088 RESID 16 (P): HA 3.883 3.883 4.373 -0.490 RESID 16 (P): CA 56.106 56.106 64.498 -8.392 RESID 16 (P): CB 29.513 29.513 32.060 -2.547 RESID 17 (E): N 119.496 119.496 114.436 5.060 RESID 17 (E): HA 4.111 4.111 4.497 -0.386 RESID 17 (E): CA 54.495 54.495 56.495 -2.000 RESID 17 (E): CB 26.888 26.888 29.275 -2.387 RESID 17 (E): H 7.754 7.754 8.262 -0.508 RESID 18 (E): N 112.697 112.697 119.108 -6.411 RESID 18 (E): HA 3.978 3.978 4.571 -0.593 RESID 18 (E): CA 56.285 56.285 55.856 0.429 RESID 18 (E): CB 26.076 26.076 30.982 -4.906 RESID 18 (E): H 8.975 8.975 7.812 1.163 RESID 19 (L): N 113.096 113.096 122.380 -9.284 RESID 19 (L): HA 4.419 4.419 4.558 -0.139 RESID 19 (L): CA 50.949 50.949 54.538 -3.590 RESID 19 (L): CB 40.343 40.343 40.886 -0.543 RESID 19 (L): H 7.266 7.266 8.191 -0.925 RESID 20 (L): N 119.130 119.130 119.125 0.005 RESID 20 (L): HA 4.038 4.038 4.431 -0.393 RESID 20 (L): CA 54.002 54.002 54.339 -0.337 RESID 20 (L): CB 40.266 40.266 43.943 -3.677 RESID 20 (L): H 7.102 7.102 7.800 -0.698 RESID 21 (D): N 120.713 120.713 120.928 -0.215 RESID 21 (D): HA 4.607 4.607 4.582 0.025 RESID 21 (D): CA 50.806 50.806 55.283 -4.477 RESID 21 (D): CB 40.567 40.567 41.773 -1.206 RESID 21 (D): H 8.071 8.071 7.861 0.210 RESID 22 (D): N 126.353 126.353 119.626 6.727 RESID 22 (D): HA 4.242 4.242 4.578 -0.336 RESID 22 (D): CA 55.650 55.650 54.776 0.874 RESID 22 (D): CB 38.083 38.083 41.217 -3.134 RESID 22 (D): H 8.835 8.835 8.474 0.361 RESID 23 (E): N 119.623 119.623 117.290 2.333 RESID 23 (E): HA 4.066 4.066 4.343 -0.277 RESID 23 (E): CA 56.840 56.840 56.922 -0.082 RESID 23 (E): CB 26.412 26.412 30.002 -3.590 RESID 23 (E): H 8.177 8.177 8.128 0.049 RESID 24 (E): N 121.959 121.959 120.187 1.772 RESID 24 (E): HA 3.996 3.996 4.218 -0.222 RESID 24 (E): CA 56.361 56.361 58.522 -2.161 RESID 24 (E): CB 26.457 26.457 29.443 -2.986 RESID 24 (E): H 8.218 8.218 8.581 -0.363 RESID 25 (Y): N 119.522 119.522 120.024 -0.502 RESID 25 (Y): HA 3.951 3.951 4.138 -0.187 RESID 25 (Y): CA 59.647 59.647 61.454 -1.807 RESID 25 (Y): CB 36.005 36.005 38.260 -2.255 RESID 25 (Y): H 8.694 8.694 8.307 0.387 RESID 26 (E): N 116.410 116.410 117.357 -0.947 RESID 26 (E): HA 3.702 3.702 4.098 -0.396 RESID 26 (E): CA 56.329 56.329 59.823 -3.494 RESID 26 (E): CB 26.178 26.178 29.228 -3.050 RESID 26 (E): H 7.852 7.852 8.675 -0.823 RESID 27 (E): N 118.895 118.895 120.036 -1.141 RESID 27 (E): HA 3.921 3.921 4.023 -0.102 RESID 27 (E): CA 56.445 56.445 59.069 -2.624 RESID 27 (E): CB 26.240 26.240 29.448 -3.208 RESID 27 (E): H 7.555 7.555 7.624 -0.069 RESID 28 (I): N 121.720 121.720 118.006 3.714 RESID 28 (I): HA 3.642 3.642 3.726 -0.084 RESID 28 (I): CA 62.355 62.355 64.456 -2.101 RESID 28 (I): CB 35.066 35.066 37.615 -2.549 RESID 28 (I): H 7.918 7.918 7.737 0.181 RESID 29 (V): N 119.336 119.336 119.067 0.269 RESID 29 (V): HA 3.035 3.035 3.678 -0.643 RESID 29 (V): CA 64.607 64.607 66.556 -1.949 RESID 29 (V): CB 29.064 29.064 31.598 -2.534 RESID 29 (V): H 7.832 7.832 7.039 0.793 RESID 30 (E): N 116.291 116.291 119.606 -3.315 RESID 30 (E): HA 3.877 3.877 4.003 -0.126 RESID 30 (E): CA 56.061 56.061 59.517 -3.456 RESID 30 (E): CB 26.111 26.111 29.070 -2.958 RESID 30 (E): H 7.405 7.405 7.502 -0.097 RESID 31 (D): N 120.811 120.811 120.044 0.767 RESID 31 (D): HA 4.374 4.374 4.290 0.084 RESID 31 (D): CA 54.532 54.532 57.451 -2.919 RESID 31 (D): CB 37.285 37.285 40.614 -3.329 RESID 31 (D): H 8.471 8.471 8.644 -0.173 RESID 32 (V): N 121.006 121.006 118.704 2.302 RESID 32 (V): HA 3.411 3.411 3.391 0.020 RESID 32 (V): CA 64.215 64.215 65.421 -1.206 RESID 32 (V): CB 28.545 28.545 31.240 -2.695 RESID 32 (V): H 8.655 8.655 7.323 1.332 RESID 33 (R): N 122.143 122.143 120.802 1.341 RESID 33 (R): HA 3.493 3.493 3.891 -0.398 RESID 33 (R): CA 58.431 58.431 59.902 -1.471 RESID 33 (R): CB 27.232 27.232 30.002 -2.770 RESID 33 (R): H 8.507 8.507 7.550 0.957 RESID 34 (D): N 120.971 120.971 118.197 2.774 RESID 34 (D): HA 4.256 4.256 4.440 -0.184 RESID 34 (D): CA 55.100 55.100 56.882 -1.782 RESID 34 (D): CB 38.076 38.076 41.004 -2.928 RESID 34 (D): H 8.633 8.633 7.946 0.687 RESID 35 (E): N 119.918 119.918 118.986 0.932 RESID 35 (E): HA 4.064 4.064 4.154 -0.090 RESID 35 (E): CA 56.431 56.431 58.863 -2.432 RESID 35 (E): CB 26.860 26.860 29.230 -2.370 RESID 35 (E): H 8.184 8.184 8.084 0.100 RESID 36 (C): N 114.288 114.288 118.379 -4.091 RESID 36 (C): HA 4.374 4.374 4.494 -0.120 RESID 36 (C): CA 62.543 62.543 61.740 0.802 RESID 36 (C): CB 24.910 24.910 27.383 -2.473 RESID 36 (C): H 8.584 8.584 8.322 0.262 RESID 37 (S): N 114.987 114.987 116.407 -1.420 RESID 37 (S): HA 5.135 5.135 4.335 0.800 RESID 37 (S): CA 58.124 58.124 60.953 -2.829 RESID 37 (S): CB 60.481 60.481 62.979 -2.498 RESID 37 (S): H 8.164 8.164 7.941 0.223 RESID 38 (K): N 119.574 119.574 118.850 0.724 RESID 38 (K): HA 3.804 3.804 4.090 -0.286 RESID 38 (K): CA 55.490 55.490 58.297 -2.807 RESID 38 (K): CB 29.371 29.371 32.935 -3.564 RESID 38 (K): H 7.111 7.111 7.831 -0.720 RESID 39 (Y): N 116.372 116.372 116.836 -0.464 RESID 39 (Y): HA 4.304 4.304 4.669 -0.365 RESID 39 (Y): CA 55.924 55.924 58.351 -2.427 RESID 39 (Y): CB 37.122 37.122 40.603 -3.481 RESID 39 (Y): H 7.576 7.576 8.103 -0.527 RESID 40 (G): N 103.718 103.718 105.664 -1.946 RESID 40 (G): CA 42.186 42.186 45.824 -3.638 RESID 40 (G): H 7.380 7.380 7.768 -0.388 RESID 41 (L): N 118.877 118.877 121.704 -2.827 RESID 41 (L): HA 4.332 4.332 4.975 -0.643 RESID 41 (L): CA 53.070 53.070 54.242 -1.172 RESID 41 (L): CB 39.959 39.959 45.257 -5.298 RESID 41 (L): H 8.260 8.260 8.494 -0.234 RESID 42 (V): N 127.032 127.032 126.102 0.930 RESID 42 (V): HA 3.507 3.507 3.921 -0.414 RESID 42 (V): CA 59.948 59.948 61.415 -1.467 RESID 42 (V): CB 30.002 30.002 32.650 -2.648 RESID 42 (V): H 8.598 8.598 8.481 0.117 RESID 43 (K): N 130.977 130.977 129.129 1.848 RESID 43 (K): HA 4.126 4.126 4.042 0.084 RESID 43 (K): CA 55.022 55.022 58.153 -3.131 RESID 43 (K): CB 32.093 32.093 33.075 -0.982 RESID 43 (K): H 9.307 9.307 8.604 0.703 RESID 44 (S): N 110.453 110.453 108.644 1.809 RESID 44 (S): HA 4.492 4.492 4.676 -0.184 RESID 44 (S): CA 55.890 55.890 57.416 -1.526 RESID 44 (S): CB 62.940 62.940 66.124 -3.184 RESID 44 (S): H 7.938 7.938 7.524 0.414 RESID 45 (I): N 118.542 118.542 119.834 -1.292 RESID 45 (I): HA 5.050 5.050 4.696 0.354 RESID 45 (I): CA 57.531 57.531 60.469 -2.938 RESID 45 (I): CB 40.320 40.320 41.437 -1.117 RESID 45 (I): H 8.136 8.136 8.361 -0.225 RESID 46 (E): N 125.456 125.456 125.594 -0.138 RESID 46 (E): HA 4.700 4.700 4.710 -0.010 RESID 46 (E): CA 52.467 52.467 54.956 -2.489 RESID 46 (E): CB 30.763 30.763 32.474 -1.711 RESID 46 (E): H 9.364 9.364 9.130 0.234 RESID 47 (I): N 122.471 122.471 126.861 -4.390 RESID 47 (I): HA 4.705 4.705 4.560 0.145 RESID 47 (I): CA 56.335 56.335 58.501 -2.166 RESID 47 (I): CB 36.788 36.788 39.015 -2.227 RESID 47 (I): H 8.672 8.672 8.595 0.077 RESID 48 (P): CB 29.876 29.876 31.912 -2.036 RESID 49 (R): N 120.907 120.907 123.851 -2.944 RESID 49 (R): HA 4.707 4.707 4.803 -0.096 RESID 49 (R): CB 29.928 29.928 29.331 0.598 RESID 49 (R): H 7.944 7.944 8.291 -0.347 RESID 50 (P): HA 4.392 4.392 4.293 0.099 RESID 50 (P): CA 60.628 60.628 63.330 -2.702 RESID 50 (P): CB 29.626 29.626 32.458 -2.832 RESID 51 (V): N 121.425 121.425 119.697 1.728 RESID 51 (V): HA 3.987 3.987 4.264 -0.277 RESID 51 (V): CA 58.857 58.857 60.338 -1.481 RESID 51 (V): CB 32.238 32.238 33.622 -1.384 RESID 51 (V): H 7.992 7.992 8.611 -0.619 RESID 52 (D): N 127.160 127.160 125.533 1.627 RESID 52 (D): HA 4.237 4.237 4.499 -0.262 RESID 52 (D): CA 53.288 53.288 55.222 -1.934 RESID 52 (D): CB 37.950 37.950 39.164 -1.214 RESID 52 (D): H 8.746 8.746 8.546 0.200 RESID 53 (G): N 108.483 108.483 111.606 -3.123 RESID 53 (G): CA 42.974 42.974 45.013 -2.039 RESID 53 (G): H 8.589 8.589 8.451 0.138 RESID 54 (V): N 120.874 120.874 121.789 -0.915 RESID 54 (V): HA 4.159 4.159 4.365 -0.206 RESID 54 (V): CA 58.489 58.489 60.041 -1.552 RESID 54 (V): CB 32.033 32.033 33.511 -1.478 RESID 54 (V): H 7.804 7.804 7.071 0.733 RESID 55 (E): N 126.140 126.140 126.215 -0.075 RESID 55 (E): HA 4.173 4.173 4.252 -0.079 RESID 55 (E): CA 53.696 53.696 56.471 -2.775 RESID 55 (E): CB 26.760 26.760 30.143 -3.383 RESID 55 (E): H 8.578 8.578 8.594 -0.016 RESID 56 (V): N 124.648 124.648 115.022 9.626 RESID 56 (V): HA 4.355 4.355 4.619 -0.264 RESID 56 (V): CA 57.070 57.070 58.447 -1.377 RESID 56 (V): CB 29.806 29.806 33.068 -3.262 RESID 56 (V): H 7.661 7.661 7.969 -0.308 RESID 57 (P): HA 4.117 4.117 4.504 -0.387 RESID 57 (P): CA 61.241 61.241 63.441 -2.200 RESID 57 (P): CB 29.245 29.245 32.152 -2.907 RESID 58 (G): N 109.755 109.755 111.754 -1.999 RESID 58 (G): CA 42.847 42.847 45.638 -2.791 RESID 58 (G): H 8.577 8.577 8.685 -0.108 RESID 59 (C): N 118.400 118.400 118.680 -0.280 RESID 59 (C): HA 4.055 4.055 4.288 -0.233 RESID 59 (C): CA 59.324 59.324 60.011 -0.687 RESID 59 (C): CB 24.178 24.178 28.659 -4.481 RESID 59 (C): H 7.631 7.631 7.621 0.010 RESID 60 (G): N 119.002 119.002 113.671 5.331 RESID 60 (G): CA 42.139 42.139 46.123 -3.984 RESID 60 (G): H 10.447 10.447 8.960 1.487 RESID 61 (K): N 122.250 122.250 121.223 1.027 RESID 61 (K): HA 4.331 4.331 4.051 0.280 RESID 61 (K): CA 52.944 52.944 56.833 -3.889 RESID 61 (K): CB 33.173 33.173 32.883 0.290 RESID 61 (K): H 8.233 8.233 7.309 0.924 RESID 62 (I): N 118.312 118.312 117.524 0.788 RESID 62 (I): HA 4.296 4.296 4.414 -0.118 RESID 62 (I): CA 57.386 57.386 59.243 -1.857 RESID 62 (I): CB 39.003 39.003 42.078 -3.075 RESID 62 (I): H 7.272 7.272 8.002 -0.730 RESID 63 (F): N 125.445 125.445 121.646 3.799 RESID 63 (F): HA 5.300 5.300 5.661 -0.361 RESID 63 (F): CA 53.494 53.494 55.914 -2.420 RESID 63 (F): CB 39.791 39.791 42.411 -2.620 RESID 63 (F): H 8.876 8.876 8.491 0.385 RESID 64 (V): N 122.504 122.504 118.295 4.209 RESID 64 (V): HA 4.320 4.320 4.977 -0.657 RESID 64 (V): CA 58.528 58.528 59.648 -1.121 RESID 64 (V): CB 32.571 32.571 35.861 -3.290 RESID 64 (V): H 9.161 9.161 9.054 0.107 RESID 65 (E): N 127.687 127.687 122.534 5.153 RESID 65 (E): HA 4.677 4.677 4.982 -0.305 RESID 65 (E): CA 51.445 51.445 54.190 -2.745 RESID 65 (E): CB 28.559 28.559 33.527 -4.968 RESID 65 (E): H 8.601 8.601 8.496 0.105 RESID 66 (F): N 126.672 126.672 123.400 3.272 RESID 66 (F): HA 5.093 5.093 5.323 -0.230 RESID 66 (F): CA 55.185 55.185 56.226 -1.041 RESID 66 (F): CB 39.141 39.141 42.345 -3.204 RESID 66 (F): H 9.352 9.352 9.125 0.227 RESID 67 (T): N 109.616 109.616 112.270 -2.654 RESID 67 (T): HA 4.248 4.248 4.410 -0.162 RESID 67 (T): CA 60.963 60.963 63.072 -2.109 RESID 67 (T): CB 66.974 66.974 69.335 -2.361 RESID 67 (T): H 9.072 9.072 9.016 0.056 RESID 68 (S): N 111.776 111.776 113.752 -1.976 RESID 68 (S): HA 4.922 4.922 4.955 -0.033 RESID 68 (S): CA 53.411 53.411 55.864 -2.453 RESID 68 (S): CB 63.507 63.507 65.391 -1.884 RESID 68 (S): H 7.511 7.511 8.416 -0.905 RESID 69 (V): N 123.476 123.476 122.771 0.705 RESID 69 (V): HA 3.405 3.405 4.104 -0.699 RESID 69 (V): CA 62.588 62.588 65.074 -2.486 RESID 69 (V): CB 28.878 28.878 31.980 -3.102 RESID 69 (V): H 8.854 8.854 8.755 0.099 RESID 70 (F): N 119.530 119.530 119.301 0.229 RESID 70 (F): HA 4.229 4.229 4.248 -0.019 RESID 70 (F): CA 57.902 57.902 61.984 -4.082 RESID 70 (F): CB 36.263 36.263 38.873 -2.610 RESID 70 (F): H 7.673 7.673 7.822 -0.149 RESID 71 (D): N 120.024 120.024 118.315 1.709 RESID 71 (D): HA 4.176 4.176 4.424 -0.248 RESID 71 (D): CA 54.306 54.306 56.294 -1.988 RESID 71 (D): CB 37.867 37.867 39.719 -1.852 RESID 71 (D): H 7.585 7.585 8.531 -0.946 RESID 72 (C): N 119.689 119.689 120.193 -0.504 RESID 72 (C): HA 2.796 2.796 2.295 0.501 RESID 72 (C): CA 57.147 57.147 62.495 -5.348 RESID 72 (C): CB 25.349 25.349 27.023 -1.674 RESID 72 (C): H 7.087 7.087 7.414 -0.327 RESID 73 (Q): N 117.350 117.350 117.169 0.181 RESID 73 (Q): HA 4.406 4.406 4.050 0.356 RESID 73 (Q): CA 56.361 56.361 58.668 -2.307 RESID 73 (Q): CB 26.883 26.883 28.499 -1.616 RESID 73 (Q): H 8.478 8.478 8.317 0.161 RESID 74 (K): N 119.692 119.692 119.276 0.416 RESID 74 (K): HA 3.774 3.774 4.138 -0.364 RESID 74 (K): CA 56.827 56.827 58.741 -1.914 RESID 74 (K): CB 29.502 29.502 32.427 -2.925 RESID 74 (K): H 7.468 7.468 7.435 0.033 RESID 75 (A): N 124.287 124.287 122.770 1.517 RESID 75 (A): HA 2.595 2.595 3.920 -1.325 RESID 75 (A): CA 51.696 51.696 54.911 -3.215 RESID 75 (A): CB 17.091 17.091 17.978 -0.887 RESID 75 (A): H 7.549 7.549 7.470 0.079 RESID 76 (M): N 118.919 118.919 118.321 0.598 RESID 76 (M): HA 3.490 3.490 3.749 -0.259 RESID 76 (M): CA 56.956 56.956 59.713 -2.757 RESID 76 (M): CB 28.966 28.966 32.425 -3.459 RESID 76 (M): H 8.700 8.700 8.017 0.683 RESID 77 (Q): N 118.282 118.282 114.813 3.469 RESID 77 (Q): HA 3.856 3.856 4.214 -0.358 RESID 77 (Q): CA 55.700 55.700 57.226 -1.526 RESID 77 (Q): CB 25.781 25.781 28.917 -3.136 RESID 77 (Q): H 7.798 7.798 8.044 -0.246 RESID 78 (G): N 106.137 106.137 107.318 -1.181 RESID 78 (G): CA 43.748 43.748 46.886 -3.138 RESID 78 (G): H 7.797 7.797 7.839 -0.042 RESID 79 (L): N 118.753 118.753 117.202 1.551 RESID 79 (L): HA 4.190 4.190 4.468 -0.278 RESID 79 (L): CA 53.263 53.263 53.536 -0.273 RESID 79 (L): CB 40.914 40.914 42.322 -1.408 RESID 79 (L): H 8.039 8.039 8.065 -0.026 RESID 80 (T): N 114.360 114.360 117.082 -2.722 RESID 80 (T): HA 3.550 3.550 3.885 -0.335 RESID 80 (T): CA 63.539 63.539 65.326 -1.787 RESID 80 (T): CB 66.102 66.102 67.968 -1.866 RESID 80 (T): H 7.177 7.177 7.446 -0.269 RESID 81 (G): N 115.554 115.554 116.086 -0.532 RESID 81 (G): CA 42.993 42.993 44.928 -1.935 RESID 81 (G): H 8.680 8.680 8.821 -0.141 RESID 82 (R): N 120.945 120.945 122.020 -1.075 RESID 82 (R): HA 4.093 4.093 4.372 -0.279 RESID 82 (R): CA 53.446 53.446 56.217 -2.771 RESID 82 (R): CB 28.148 28.148 31.383 -3.235 RESID 82 (R): H 7.520 7.520 7.790 -0.270 RESID 83 (K): N 121.584 121.584 118.569 3.015 RESID 83 (K): HA 5.008 5.008 5.202 -0.194 RESID 83 (K): CA 52.722 52.722 55.538 -2.816 RESID 83 (K): CB 31.590 31.590 34.623 -3.033 RESID 83 (K): H 8.165 8.165 8.309 -0.144 RESID 84 (F): N 125.104 125.104 122.817 2.287 RESID 84 (F): HA 4.437 4.437 4.698 -0.261 RESID 84 (F): CA 54.773 54.773 56.000 -1.227 RESID 84 (F): CB 39.087 39.087 39.205 -0.118 RESID 84 (F): H 8.656 8.656 9.231 -0.575 RESID 85 (A): N 127.849 127.849 120.530 7.319 RESID 85 (A): HA 3.768 3.768 4.309 -0.541 RESID 85 (A): CA 51.048 51.048 52.931 -1.883 RESID 85 (A): CB 14.121 14.121 19.384 -5.263 RESID 85 (A): H 8.831 8.831 7.877 0.954 RESID 86 (N): N 113.065 113.065 116.437 -3.372 RESID 86 (N): HA 4.359 4.359 4.765 -0.406 RESID 86 (N): CA 51.409 51.409 53.742 -2.333 RESID 86 (N): CB 35.722 35.722 40.152 -4.430 RESID 86 (N): H 8.406 8.406 8.604 -0.198 RESID 87 (R): N 121.167 121.167 120.484 0.683 RESID 87 (R): HA 4.521 4.521 4.592 -0.071 RESID 87 (R): CA 52.786 52.786 54.670 -1.884 RESID 87 (R): CB 29.880 29.880 32.314 -2.434 RESID 87 (R): H 8.250 8.250 8.131 0.119 RESID 88 (V): N 121.437 121.437 121.252 0.185 RESID 88 (V): HA 4.274 4.274 4.318 -0.044 RESID 88 (V): CA 59.281 59.281 62.587 -3.306 RESID 88 (V): CB 30.290 30.290 32.187 -1.897 RESID 88 (V): H 8.279 8.279 8.361 -0.082 RESID 89 (V): N 127.754 127.754 126.861 0.893 RESID 89 (V): HA 4.112 4.112 4.401 -0.289 RESID 89 (V): CA 61.131 61.131 60.161 0.970 RESID 89 (V): CB 30.108 30.108 33.753 -3.645 RESID 89 (V): H 8.601 8.601 8.703 -0.102 RESID 90 (V): N 127.874 127.874 126.254 1.620 RESID 90 (V): HA 4.321 4.321 4.443 -0.122 RESID 90 (V): CA 58.489 58.489 59.804 -1.315 RESID 90 (V): CB 32.346 32.346 33.666 -1.320 RESID 90 (V): H 7.866 7.866 8.056 -0.190 RESID 91 (T): N 114.187 114.187 122.345 -8.158 RESID 91 (T): HA 5.528 5.528 4.647 0.881 RESID 91 (T): CA 56.193 56.193 61.620 -5.427 RESID 91 (T): CB 69.553 69.553 69.776 -0.223 RESID 91 (T): H 8.119 8.119 8.414 -0.295 RESID 92 (K): N 116.111 116.111 123.618 -7.507 RESID 92 (K): HA 4.346 4.346 4.611 -0.265 RESID 92 (K): CA 52.654 52.654 54.892 -2.238 RESID 92 (K): CB 33.887 33.887 37.307 -3.420 RESID 92 (K): H 8.199 8.199 8.358 -0.159 RESID 93 (Y): N 121.017 121.017 119.157 1.860 RESID 93 (Y): HA 4.960 4.960 4.637 0.323 RESID 93 (Y): CA 56.410 56.410 60.027 -3.617 RESID 93 (Y): CB 36.540 36.540 39.373 -2.833 RESID 93 (Y): H 8.450 8.450 8.514 -0.064 RESID 94 (C): N 119.566 119.566 118.101 1.465 RESID 94 (C): HA 4.812 4.812 4.881 -0.069 RESID 94 (C): CA 54.001 54.001 57.245 -3.244 RESID 94 (C): CB 27.586 27.586 30.710 -3.124 RESID 94 (C): H 8.614 8.614 8.779 -0.165 RESID 95 (D): N 128.707 128.707 120.915 7.792 RESID 95 (D): HA 4.837 4.837 5.023 -0.186 RESID 95 (D): CA 50.010 50.010 52.682 -2.672 RESID 95 (D): CB 39.716 39.716 42.427 -2.711 RESID 95 (D): H 8.969 8.969 8.515 0.454 RESID 96 (P): CB 29.735 29.735 32.465 -2.730 RESID 97 (D): N 118.102 118.102 119.183 -1.081 RESID 97 (D): HA 4.429 4.429 4.462 -0.033 RESID 97 (D): CA 55.041 55.041 57.887 -2.846 RESID 97 (D): CB 37.759 37.759 40.463 -2.704 RESID 97 (D): H 8.189 8.189 8.730 -0.541 RESID 98 (S): N 116.394 116.394 115.486 0.908 RESID 98 (S): HA 3.961 3.961 4.234 -0.273 RESID 98 (S): CA 59.519 59.519 60.558 -1.039 RESID 98 (S): H 7.792 7.792 8.260 -0.468 RESID 99 (Y): N 121.890 121.890 124.066 -2.176 RESID 99 (Y): HA 3.742 3.742 4.164 -0.422 RESID 99 (Y): CA 58.797 58.797 61.451 -2.654 RESID 99 (Y): CB 36.175 36.175 38.471 -2.296 RESID 99 (Y): H 7.625 7.625 7.326 0.299 RESID 100 (H): N 118.065 118.065 115.786 2.279 RESID 100 (H): HA 4.130 4.130 4.450 -0.320 RESID 100 (H): CA 55.608 55.608 59.164 -3.556 RESID 100 (H): CB 25.794 25.794 30.167 -4.373 RESID 100 (H): H 8.425 8.425 7.840 0.585 RESID 101 (R): N 116.756 116.756 118.638 -1.882 RESID 101 (R): HA 4.101 4.101 4.538 -0.437 RESID 101 (R): CA 53.641 53.641 54.900 -1.259 RESID 101 (R): CB 28.109 28.109 31.373 -3.264 RESID 101 (R): H 7.406 7.406 7.492 -0.086 RESID 102 (R): N 115.254 115.254 118.360 -3.106 RESID 102 (R): HA 2.300 2.300 3.285 -0.985 RESID 102 (R): CA 53.586 53.586 53.880 -0.294 RESID 102 (R): CB 25.084 25.084 29.190 -4.106 RESID 102 (R): H 7.297 7.297 8.256 -0.959 RESID 103 (D): N 119.588 119.588 120.134 -0.546 RESID 103 (D): HA 4.346 4.346 4.563 -0.217 RESID 103 (D): CA 49.581 49.581 53.572 -3.991 RESID 103 (D): CB 37.749 37.749 40.998 -3.249 RESID 103 (D): H 7.467 7.467 7.082 0.385 RESID 104 (F): N 120.438 120.438 118.632 1.806 RESID 104 (F): HA 4.340 4.340 4.417 -0.077 RESID 104 (F): CA 52.701 52.701 58.381 -5.680 RESID 104 (F): CB 36.842 36.842 39.040 -2.198 RESID 104 (F): H 7.138 7.138 7.069 0.069 N HA C CA CB H RESID 3 (H): 0.430 0.233 ----- -3.430 -3.178 -0.194 RESID 4 (P): ----- -1.242 ----- -2.391 -2.051 ----- RESID 5 (T): -2.644 -0.242 ----- -3.114 -1.319 -2.041 RESID 6 (E): -5.242 -0.457 ----- -1.733 -2.769 1.352 RESID 7 (V): 6.627 0.047 ----- -0.843 -4.964 0.886 RESID 8 (L): 7.076 -0.370 ----- -4.329 -2.323 0.573 RESID 9 (C): -2.619 0.092 ----- -4.344 -2.590 -0.137 RESID 10 (L): -1.335 -0.430 ----- -1.890 -3.562 0.269 RESID 11 (M): 3.469 -0.251 ----- -2.078 -3.329 1.263 RESID 12 (N): 0.365 -0.057 ----- -3.140 -1.554 -0.184 RESID 13 (M): 2.385 -0.363 ----- -3.019 -1.454 0.225 RESID 14 (V): -1.957 0.031 ----- -4.559 -2.058 -0.517 RESID 15 (L): 4.207 -0.102 ----- -2.819 -3.802 0.088 RESID 16 (P): ----- -0.490 ----- -8.392 -2.547 ----- RESID 17 (E): 5.060 -0.386 ----- -2.000 -2.387 -0.508 RESID 18 (E): -6.411 -0.593 ----- 0.429 -4.906 1.163 RESID 19 (L): -9.284 -0.139 ----- -3.590 -0.543 -0.925 RESID 20 (L): 0.005 -0.393 ----- -0.337 -3.677 -0.698 RESID 21 (D): -0.215 0.025 ----- -4.477 -1.206 0.210 RESID 22 (D): 6.727 -0.336 ----- 0.874 -3.134 0.361 RESID 23 (E): 2.333 -0.277 ----- -0.082 -3.590 0.049 RESID 24 (E): 1.772 -0.222 ----- -2.161 -2.986 -0.363 RESID 25 (Y): -0.502 -0.187 ----- -1.807 -2.255 0.387 RESID 26 (E): -0.947 -0.396 ----- -3.494 -3.050 -0.823 RESID 27 (E): -1.141 -0.102 ----- -2.624 -3.208 -0.069 RESID 28 (I): 3.714 -0.084 ----- -2.101 -2.549 0.181 RESID 29 (V): 0.269 -0.643 ----- -1.949 -2.534 0.793 RESID 30 (E): -3.315 -0.126 ----- -3.456 -2.958 -0.097 RESID 31 (D): 0.767 0.084 ----- -2.919 -3.329 -0.173 RESID 32 (V): 2.302 0.020 ----- -1.206 -2.695 1.332 RESID 33 (R): 1.341 -0.398 ----- -1.471 -2.770 0.957 RESID 34 (D): 2.774 -0.184 ----- -1.782 -2.928 0.687 RESID 35 (E): 0.932 -0.090 ----- -2.432 -2.370 0.100 RESID 36 (C): -4.091 -0.120 ----- 0.802 -2.473 0.262 RESID 37 (S): -1.420 0.800 ----- -2.829 -2.498 0.223 RESID 38 (K): 0.724 -0.286 ----- -2.807 -3.564 -0.720 RESID 39 (Y): -0.464 -0.365 ----- -2.427 -3.481 -0.527 RESID 40 (G): -1.946 ----- ----- -3.638 ----- -0.388 RESID 41 (L): -2.827 -0.643 ----- -1.172 -5.298 -0.234 RESID 42 (V): 0.930 -0.414 ----- -1.467 -2.648 0.117 RESID 43 (K): 1.848 0.084 ----- -3.131 -0.982 0.703 RESID 44 (S): 1.809 -0.184 ----- -1.526 -3.184 0.414 RESID 45 (I): -1.292 0.354 ----- -2.938 -1.117 -0.225 RESID 46 (E): -0.138 -0.010 ----- -2.489 -1.711 0.234 RESID 47 (I): -4.390 0.145 ----- -2.166 -2.227 0.077 RESID 48 (P): ----- ----- ----- ----- -2.036 ----- RESID 49 (R): -2.944 -0.096 ----- ----- 0.598 -0.347 RESID 50 (P): ----- 0.099 ----- -2.702 -2.832 ----- RESID 51 (V): 1.728 -0.277 ----- -1.481 -1.384 -0.619 RESID 52 (D): 1.627 -0.262 ----- -1.934 -1.214 0.200 RESID 53 (G): -3.123 ----- ----- -2.039 ----- 0.138 RESID 54 (V): -0.915 -0.206 ----- -1.552 -1.478 0.733 RESID 55 (E): -0.075 -0.079 ----- -2.775 -3.383 -0.016 RESID 56 (V): 9.626 -0.264 ----- -1.377 -3.262 -0.308 RESID 57 (P): ----- -0.387 ----- -2.200 -2.907 ----- RESID 58 (G): -1.999 ----- ----- -2.791 ----- -0.108 RESID 59 (C): -0.280 -0.233 ----- -0.687 -4.481 0.010 RESID 60 (G): 5.331 ----- ----- -3.984 ----- 1.487 RESID 61 (K): 1.027 0.280 ----- -3.889 0.290 0.924 RESID 62 (I): 0.788 -0.118 ----- -1.857 -3.075 -0.730 RESID 63 (F): 3.799 -0.361 ----- -2.420 -2.620 0.385 RESID 64 (V): 4.209 -0.657 ----- -1.121 -3.290 0.107 RESID 65 (E): 5.153 -0.305 ----- -2.745 -4.968 0.105 RESID 66 (F): 3.272 -0.230 ----- -1.041 -3.204 0.227 RESID 67 (T): -2.654 -0.162 ----- -2.109 -2.361 0.056 RESID 68 (S): -1.976 -0.033 ----- -2.453 -1.884 -0.905 RESID 69 (V): 0.705 -0.699 ----- -2.486 -3.102 0.099 RESID 70 (F): 0.229 -0.019 ----- -4.082 -2.610 -0.149 RESID 71 (D): 1.709 -0.248 ----- -1.988 -1.852 -0.946 RESID 72 (C): -0.504 0.501 ----- -5.348 -1.674 -0.327 RESID 73 (Q): 0.181 0.356 ----- -2.307 -1.616 0.161 RESID 74 (K): 0.416 -0.364 ----- -1.914 -2.925 0.033 RESID 75 (A): 1.517 -1.325 ----- -3.215 -0.887 0.079 RESID 76 (M): 0.598 -0.259 ----- -2.757 -3.459 0.683 RESID 77 (Q): 3.469 -0.358 ----- -1.526 -3.136 -0.246 RESID 78 (G): -1.181 ----- ----- -3.138 ----- -0.042 RESID 79 (L): 1.551 -0.278 ----- -0.273 -1.408 -0.026 RESID 80 (T): -2.722 -0.335 ----- -1.787 -1.866 -0.269 RESID 81 (G): -0.532 ----- ----- -1.935 ----- -0.141 RESID 82 (R): -1.075 -0.279 ----- -2.771 -3.235 -0.270 RESID 83 (K): 3.015 -0.194 ----- -2.816 -3.033 -0.144 RESID 84 (F): 2.287 -0.261 ----- -1.227 -0.118 -0.575 RESID 85 (A): 7.319 -0.541 ----- -1.883 -5.263 0.954 RESID 86 (N): -3.372 -0.406 ----- -2.333 -4.430 -0.198 RESID 87 (R): 0.683 -0.071 ----- -1.884 -2.434 0.119 RESID 88 (V): 0.185 -0.044 ----- -3.306 -1.897 -0.082 RESID 89 (V): 0.893 -0.289 ----- 0.970 -3.645 -0.102 RESID 90 (V): 1.620 -0.122 ----- -1.315 -1.320 -0.190 RESID 91 (T): -8.158 0.881 ----- -5.427 -0.223 -0.295 RESID 92 (K): -7.507 -0.265 ----- -2.238 -3.420 -0.159 RESID 93 (Y): 1.860 0.323 ----- -3.617 -2.833 -0.064 RESID 94 (C): 1.465 -0.069 ----- -3.244 -3.124 -0.165 RESID 95 (D): 7.792 -0.186 ----- -2.672 -2.711 0.454 RESID 96 (P): ----- ----- ----- ----- -2.730 ----- RESID 97 (D): -1.081 -0.033 ----- -2.846 -2.704 -0.541 RESID 98 (S): 0.908 -0.273 ----- -1.039 ----- -0.468 RESID 99 (Y): -2.176 -0.422 ----- -2.654 -2.296 0.299 RESID 100 (H): 2.279 -0.320 ----- -3.556 -4.373 0.585 RESID 101 (R): -1.882 -0.437 ----- -1.259 -3.264 -0.086 RESID 102 (R): -3.106 -0.985 ----- -0.294 -4.106 -0.959 RESID 103 (D): -0.546 -0.217 ----- -3.991 -3.249 0.385 RESID 104 (F): 1.806 -0.077 ----- -5.680 -2.198 0.069 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 96 Average Difference: -0.385 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 94 Average Difference: 0.205 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.777 ppm Count: 100 Average Difference: 2.402 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 95 Average Difference: 2.636 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 96 Average Difference: -0.030 +/- 0.565 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 45.489 -3.032 RESID 3 (H): N 118.891 118.891 121.263 -2.372 RESID 3 (H): HA 4.833 4.833 4.915 -0.082 RESID 3 (H): CA 50.518 50.518 52.957 -2.439 RESID 3 (H): CB 26.412 26.412 30.787 -4.375 RESID 3 (H): H 8.079 8.079 8.195 -0.116 RESID 4 (P): HA 2.016 2.016 2.973 -0.957 RESID 4 (P): CA 59.967 59.967 62.674 -2.707 RESID 4 (P): CB 29.938 29.938 31.827 -1.889 RESID 5 (T): N 113.236 113.236 113.929 -0.693 RESID 5 (T): HA 4.430 4.430 4.442 -0.012 RESID 5 (T): CA 56.748 56.748 59.071 -2.323 RESID 5 (T): CB 69.859 69.859 71.448 -1.589 RESID 5 (T): H 6.242 6.242 7.201 -0.959 RESID 6 (E): N 114.417 114.417 118.778 -4.361 RESID 6 (E): HA 4.175 4.175 4.246 -0.071 RESID 6 (E): CA 55.424 55.424 57.614 -2.190 RESID 6 (E): CB 26.129 26.129 30.006 -3.877 RESID 6 (E): H 10.185 10.185 8.559 1.626 RESID 7 (V): N 119.290 119.290 119.398 -0.108 RESID 7 (V): HA 5.038 5.038 4.442 0.596 RESID 7 (V): CA 58.276 58.276 61.565 -3.289 RESID 7 (V): CB 30.522 30.522 32.344 -1.822 RESID 7 (V): H 8.270 8.270 7.427 0.843 RESID 8 (L): N 130.138 130.138 129.768 0.370 RESID 8 (L): HA 4.641 4.641 4.926 -0.285 RESID 8 (L): CA 49.788 49.788 53.900 -4.112 RESID 8 (L): CB 43.885 43.885 43.759 0.126 RESID 8 (L): H 9.316 9.316 9.136 0.180 RESID 9 (C): N 123.769 123.769 127.278 -3.509 RESID 9 (C): HA 5.039 5.039 4.889 0.150 RESID 9 (C): CA 53.248 53.248 57.565 -4.317 RESID 9 (C): CB 26.228 26.228 28.658 -2.430 RESID 9 (C): H 8.902 8.902 9.032 -0.130 RESID 10 (L): N 127.313 127.313 128.277 -0.964 RESID 10 (L): HA 4.584 4.584 5.280 -0.696 RESID 10 (L): CA 51.368 51.368 52.959 -1.591 RESID 10 (L): CB 40.709 40.709 44.543 -3.834 RESID 10 (L): H 9.203 9.203 8.763 0.440 RESID 11 (M): N 124.158 124.158 119.179 4.979 RESID 11 (M): HA 4.481 4.481 4.858 -0.377 RESID 11 (M): CA 52.655 52.655 54.586 -1.931 RESID 11 (M): CB 33.156 33.156 36.610 -3.454 RESID 11 (M): H 9.161 9.161 8.095 1.066 RESID 12 (N): N 114.067 114.067 113.881 0.186 RESID 12 (N): HA 4.281 4.281 4.306 -0.025 RESID 12 (N): CA 51.685 51.685 54.576 -2.891 RESID 12 (N): CB 35.314 35.314 36.637 -1.323 RESID 12 (N): H 8.842 8.842 9.177 -0.335 RESID 13 (M): N 118.202 118.202 117.465 0.737 RESID 13 (M): HA 3.952 3.952 4.337 -0.385 RESID 13 (M): CA 55.132 55.132 58.232 -3.100 RESID 13 (M): CB 31.944 31.944 33.606 -1.662 RESID 13 (M): H 8.519 8.519 8.292 0.227 RESID 14 (V): N 110.436 110.436 113.124 -2.688 RESID 14 (V): HA 4.452 4.452 4.377 0.075 RESID 14 (V): CA 55.821 55.821 59.891 -4.070 RESID 14 (V): CB 32.754 32.754 33.209 -0.454 RESID 14 (V): H 6.949 6.949 7.923 -0.974 RESID 15 (L): N 123.248 123.248 120.249 2.999 RESID 15 (L): HA 4.779 4.779 4.825 -0.046 RESID 15 (L): CA 48.881 48.881 51.694 -2.813 RESID 15 (L): CB 39.500 39.500 41.907 -2.407 RESID 15 (L): H 8.346 8.346 8.272 0.074 RESID 16 (P): HA 3.883 3.883 4.442 -0.559 RESID 16 (P): CA 56.106 56.106 63.924 -7.818 RESID 16 (P): CB 29.513 29.513 31.901 -2.388 RESID 17 (E): N 119.496 119.496 115.535 3.961 RESID 17 (E): HA 4.111 4.111 4.513 -0.402 RESID 17 (E): CA 54.495 54.495 56.368 -1.873 RESID 17 (E): CB 26.888 26.888 29.479 -2.591 RESID 17 (E): H 7.754 7.754 8.366 -0.612 RESID 18 (E): N 112.697 112.697 118.594 -5.897 RESID 18 (E): HA 3.978 3.978 4.577 -0.599 RESID 18 (E): CA 56.285 56.285 56.114 0.171 RESID 18 (E): CB 26.076 26.076 31.771 -5.695 RESID 18 (E): H 8.975 8.975 7.857 1.118 RESID 19 (L): N 113.096 113.096 123.329 -10.233 RESID 19 (L): HA 4.419 4.419 4.564 -0.145 RESID 19 (L): CA 50.949 50.949 54.458 -3.509 RESID 19 (L): CB 40.343 40.343 40.036 0.306 RESID 19 (L): H 7.266 7.266 8.314 -1.048 RESID 20 (L): N 119.130 119.130 119.209 -0.079 RESID 20 (L): HA 4.038 4.038 4.508 -0.470 RESID 20 (L): CA 54.002 54.002 54.755 -0.753 RESID 20 (L): CB 40.266 40.266 42.868 -2.602 RESID 20 (L): H 7.102 7.102 7.376 -0.274 RESID 21 (D): N 120.713 120.713 122.098 -1.385 RESID 21 (D): HA 4.607 4.607 4.465 0.142 RESID 21 (D): CA 50.806 50.806 55.616 -4.810 RESID 21 (D): CB 40.567 40.567 40.901 -0.334 RESID 21 (D): H 8.071 8.071 8.139 -0.068 RESID 22 (D): N 126.353 126.353 124.901 1.452 RESID 22 (D): HA 4.242 4.242 4.588 -0.346 RESID 22 (D): CA 55.650 55.650 55.015 0.635 RESID 22 (D): CB 38.083 38.083 41.206 -3.123 RESID 22 (D): H 8.835 8.835 8.729 0.106 RESID 23 (E): N 119.623 119.623 119.774 -0.151 RESID 23 (E): HA 4.066 4.066 4.230 -0.164 RESID 23 (E): CA 56.840 56.840 58.428 -1.589 RESID 23 (E): CB 26.412 26.412 29.659 -3.247 RESID 23 (E): H 8.177 8.177 8.322 -0.145 RESID 24 (E): N 121.959 121.959 120.717 1.242 RESID 24 (E): HA 3.996 3.996 4.123 -0.127 RESID 24 (E): CA 56.361 56.361 58.809 -2.448 RESID 24 (E): CB 26.457 26.457 29.345 -2.888 RESID 24 (E): H 8.218 8.218 8.386 -0.168 RESID 25 (Y): N 119.522 119.522 120.168 -0.646 RESID 25 (Y): HA 3.951 3.951 4.020 -0.069 RESID 25 (Y): CA 59.647 59.647 61.815 -2.168 RESID 25 (Y): CB 36.005 36.005 38.556 -2.551 RESID 25 (Y): H 8.694 8.694 8.260 0.434 RESID 26 (E): N 116.410 116.410 116.936 -0.526 RESID 26 (E): HA 3.702 3.702 4.175 -0.473 RESID 26 (E): CA 56.329 56.329 58.795 -2.466 RESID 26 (E): CB 26.178 26.178 29.552 -3.373 RESID 26 (E): H 7.852 7.852 8.012 -0.160 RESID 27 (E): N 118.895 118.895 120.051 -1.156 RESID 27 (E): HA 3.921 3.921 4.055 -0.134 RESID 27 (E): CA 56.445 56.445 59.167 -2.722 RESID 27 (E): CB 26.240 26.240 29.662 -3.422 RESID 27 (E): H 7.555 7.555 7.531 0.024 RESID 28 (I): N 121.720 121.720 120.650 1.070 RESID 28 (I): HA 3.642 3.642 3.622 0.020 RESID 28 (I): CA 62.355 62.355 65.352 -2.997 RESID 28 (I): CB 35.066 35.066 37.813 -2.747 RESID 28 (I): H 7.918 7.918 7.975 -0.057 RESID 29 (V): N 119.336 119.336 118.560 0.776 RESID 29 (V): HA 3.035 3.035 3.363 -0.328 RESID 29 (V): CA 64.607 64.607 66.719 -2.112 RESID 29 (V): CB 29.064 29.064 31.260 -2.196 RESID 29 (V): H 7.832 7.832 7.760 0.072 RESID 30 (E): N 116.291 116.291 119.218 -2.927 RESID 30 (E): HA 3.877 3.877 4.075 -0.198 RESID 30 (E): CA 56.061 56.061 59.354 -3.293 RESID 30 (E): CB 26.111 26.111 29.343 -3.232 RESID 30 (E): H 7.405 7.405 7.605 -0.200 RESID 31 (D): N 120.811 120.811 120.055 0.756 RESID 31 (D): HA 4.374 4.374 4.429 -0.055 RESID 31 (D): CA 54.532 54.532 57.274 -2.742 RESID 31 (D): CB 37.285 37.285 40.878 -3.593 RESID 31 (D): H 8.471 8.471 8.362 0.109 RESID 32 (V): N 121.006 121.006 118.901 2.105 RESID 32 (V): HA 3.411 3.411 3.590 -0.179 RESID 32 (V): CA 64.215 64.215 65.604 -1.389 RESID 32 (V): CB 28.545 28.545 31.415 -2.870 RESID 32 (V): H 8.655 8.655 7.973 0.682 RESID 33 (R): N 122.143 122.143 121.509 0.634 RESID 33 (R): HA 3.493 3.493 3.970 -0.477 RESID 33 (R): CA 58.431 58.431 59.740 -1.309 RESID 33 (R): CB 27.232 27.232 29.760 -2.528 RESID 33 (R): H 8.507 8.507 7.690 0.817 RESID 34 (D): N 120.971 120.971 117.867 3.104 RESID 34 (D): HA 4.256 4.256 4.308 -0.052 RESID 34 (D): CA 55.100 55.100 57.635 -2.535 RESID 34 (D): CB 38.076 38.076 40.722 -2.646 RESID 34 (D): H 8.633 8.633 7.991 0.642 RESID 35 (E): N 119.918 119.918 119.830 0.088 RESID 35 (E): HA 4.064 4.064 4.117 -0.053 RESID 35 (E): CA 56.431 56.431 58.884 -2.453 RESID 35 (E): CB 26.860 26.860 29.283 -2.423 RESID 35 (E): H 8.184 8.184 7.885 0.299 RESID 36 (C): N 114.288 114.288 117.048 -2.760 RESID 36 (C): HA 4.374 4.374 4.904 -0.530 RESID 36 (C): CA 62.543 62.543 60.228 2.315 RESID 36 (C): CB 24.910 24.910 28.757 -3.847 RESID 36 (C): H 8.584 8.584 8.104 0.480 RESID 37 (S): N 114.987 114.987 117.150 -2.163 RESID 37 (S): HA 5.135 5.135 4.636 0.499 RESID 37 (S): CA 58.124 58.124 60.069 -1.945 RESID 37 (S): CB 60.481 60.481 62.577 -2.096 RESID 37 (S): H 8.164 8.164 8.687 -0.523 RESID 38 (K): N 119.574 119.574 121.115 -1.541 RESID 38 (K): HA 3.804 3.804 3.944 -0.140 RESID 38 (K): CA 55.490 55.490 58.489 -2.999 RESID 38 (K): CB 29.371 29.371 31.861 -2.490 RESID 38 (K): H 7.111 7.111 7.868 -0.757 RESID 39 (Y): N 116.372 116.372 115.314 1.058 RESID 39 (Y): HA 4.304 4.304 4.657 -0.353 RESID 39 (Y): CA 55.924 55.924 57.351 -1.427 RESID 39 (Y): CB 37.122 37.122 39.506 -2.384 RESID 39 (Y): H 7.576 7.576 7.659 -0.083 RESID 40 (G): N 103.718 103.718 106.041 -2.323 RESID 40 (G): CA 42.186 42.186 45.569 -3.383 RESID 40 (G): H 7.380 7.380 7.631 -0.251 RESID 41 (L): N 118.877 118.877 122.763 -3.886 RESID 41 (L): HA 4.332 4.332 5.134 -0.802 RESID 41 (L): CA 53.070 53.070 53.373 -0.303 RESID 41 (L): CB 39.959 39.959 44.459 -4.500 RESID 41 (L): H 8.260 8.260 8.333 -0.073 RESID 42 (V): N 127.032 127.032 127.306 -0.274 RESID 42 (V): HA 3.507 3.507 3.417 0.090 RESID 42 (V): CA 59.948 59.948 63.483 -3.535 RESID 42 (V): CB 30.002 30.002 30.270 -0.268 RESID 42 (V): H 8.598 8.598 8.068 0.530 RESID 43 (K): N 130.977 130.977 129.515 1.462 RESID 43 (K): HA 4.126 4.126 4.057 0.069 RESID 43 (K): CA 55.022 55.022 58.555 -3.533 RESID 43 (K): CB 32.093 32.093 33.091 -0.998 RESID 43 (K): H 9.307 9.307 8.578 0.729 RESID 44 (S): N 110.453 110.453 109.833 0.620 RESID 44 (S): HA 4.492 4.492 4.695 -0.203 RESID 44 (S): CA 55.890 55.890 57.847 -1.957 RESID 44 (S): CB 62.940 62.940 66.650 -3.710 RESID 44 (S): H 7.938 7.938 7.469 0.469 RESID 45 (I): N 118.542 118.542 121.305 -2.763 RESID 45 (I): HA 5.050 5.050 4.806 0.244 RESID 45 (I): CA 57.531 57.531 60.708 -3.177 RESID 45 (I): CB 40.320 40.320 40.420 -0.100 RESID 45 (I): H 8.136 8.136 8.461 -0.325 RESID 46 (E): N 125.456 125.456 128.277 -2.821 RESID 46 (E): HA 4.700 4.700 4.591 0.109 RESID 46 (E): CA 52.467 52.467 55.770 -3.303 RESID 46 (E): CB 30.763 30.763 30.857 -0.094 RESID 46 (E): H 9.364 9.364 9.326 0.038 RESID 47 (I): N 122.471 122.471 126.924 -4.453 RESID 47 (I): HA 4.705 4.705 4.660 0.045 RESID 47 (I): CA 56.335 56.335 58.293 -1.958 RESID 47 (I): CB 36.788 36.788 38.920 -2.132 RESID 47 (I): H 8.672 8.672 8.213 0.459 RESID 48 (P): CB 29.876 29.876 32.296 -2.420 RESID 49 (R): N 120.907 120.907 122.570 -1.663 RESID 49 (R): HA 4.707 4.707 4.671 0.036 RESID 49 (R): CB 29.928 29.928 30.249 -0.321 RESID 49 (R): H 7.944 7.944 8.282 -0.338 RESID 50 (P): HA 4.392 4.392 4.377 0.015 RESID 50 (P): CA 60.628 60.628 62.682 -2.054 RESID 50 (P): CB 29.626 29.626 32.741 -3.115 RESID 51 (V): N 121.425 121.425 121.670 -0.245 RESID 51 (V): HA 3.987 3.987 4.189 -0.202 RESID 51 (V): CA 58.857 58.857 61.035 -2.178 RESID 51 (V): CB 32.238 32.238 31.150 1.088 RESID 51 (V): H 7.992 7.992 7.952 0.040 RESID 52 (D): N 127.160 127.160 129.159 -1.999 RESID 52 (D): HA 4.237 4.237 4.328 -0.091 RESID 52 (D): CA 53.288 53.288 54.884 -1.596 RESID 52 (D): CB 37.950 37.950 40.440 -2.490 RESID 52 (D): H 8.746 8.746 9.074 -0.328 RESID 53 (G): N 108.483 108.483 104.039 4.444 RESID 53 (G): CA 42.974 42.974 44.808 -1.834 RESID 53 (G): H 8.589 8.589 7.960 0.629 RESID 54 (V): N 120.874 120.874 122.685 -1.811 RESID 54 (V): HA 4.159 4.159 4.215 -0.056 RESID 54 (V): CA 58.489 58.489 61.678 -3.189 RESID 54 (V): CB 32.033 32.033 32.821 -0.788 RESID 54 (V): H 7.804 7.804 7.882 -0.078 RESID 55 (E): N 126.140 126.140 125.612 0.528 RESID 55 (E): HA 4.173 4.173 4.431 -0.258 RESID 55 (E): CA 53.696 53.696 56.046 -2.350 RESID 55 (E): CB 26.760 26.760 30.146 -3.386 RESID 55 (E): H 8.578 8.578 8.613 -0.035 RESID 56 (V): N 124.648 124.648 117.409 7.239 RESID 56 (V): HA 4.355 4.355 4.639 -0.284 RESID 56 (V): CA 57.070 57.070 57.671 -0.601 RESID 56 (V): CB 29.806 29.806 33.795 -3.989 RESID 56 (V): H 7.661 7.661 8.160 -0.499 RESID 57 (P): HA 4.117 4.117 4.361 -0.244 RESID 57 (P): CA 61.241 61.241 64.058 -2.817 RESID 57 (P): CB 29.245 29.245 31.560 -2.315 RESID 58 (G): N 109.755 109.755 111.651 -1.896 RESID 58 (G): CA 42.847 42.847 44.808 -1.961 RESID 58 (G): H 8.577 8.577 8.330 0.247 RESID 59 (C): N 118.400 118.400 121.179 -2.779 RESID 59 (C): HA 4.055 4.055 4.193 -0.138 RESID 59 (C): CA 59.324 59.324 60.850 -1.526 RESID 59 (C): CB 24.178 24.178 28.630 -4.452 RESID 59 (C): H 7.631 7.631 7.803 -0.172 RESID 60 (G): N 119.002 119.002 113.926 5.076 RESID 60 (G): CA 42.139 42.139 45.670 -3.531 RESID 60 (G): H 10.447 10.447 9.055 1.392 RESID 61 (K): N 122.250 122.250 120.376 1.874 RESID 61 (K): HA 4.331 4.331 4.656 -0.325 RESID 61 (K): CA 52.944 52.944 55.128 -2.184 RESID 61 (K): CB 33.173 33.173 33.849 -0.676 RESID 61 (K): H 8.233 8.233 7.236 0.997 RESID 62 (I): N 118.312 118.312 118.734 -0.422 RESID 62 (I): HA 4.296 4.296 4.818 -0.522 RESID 62 (I): CA 57.386 57.386 59.369 -1.983 RESID 62 (I): CB 39.003 39.003 42.302 -3.299 RESID 62 (I): H 7.272 7.272 7.584 -0.312 RESID 63 (F): N 125.445 125.445 123.132 2.313 RESID 63 (F): HA 5.300 5.300 5.195 0.105 RESID 63 (F): CA 53.494 53.494 56.396 -2.902 RESID 63 (F): CB 39.791 39.791 41.363 -1.572 RESID 63 (F): H 8.876 8.876 8.784 0.092 RESID 64 (V): N 122.504 122.504 124.508 -2.004 RESID 64 (V): HA 4.320 4.320 4.717 -0.397 RESID 64 (V): CA 58.528 58.528 60.950 -2.422 RESID 64 (V): CB 32.571 32.571 31.983 0.588 RESID 64 (V): H 9.161 9.161 9.099 0.062 RESID 65 (E): N 127.687 127.687 128.451 -0.764 RESID 65 (E): HA 4.677 4.677 4.334 0.343 RESID 65 (E): CA 51.445 51.445 54.526 -3.081 RESID 65 (E): CB 28.559 28.559 31.308 -2.749 RESID 65 (E): H 8.601 8.601 8.606 -0.005 RESID 66 (F): N 126.672 126.672 120.256 6.416 RESID 66 (F): HA 5.093 5.093 5.320 -0.227 RESID 66 (F): CA 55.185 55.185 56.650 -1.465 RESID 66 (F): CB 39.141 39.141 43.276 -4.135 RESID 66 (F): H 9.352 9.352 7.812 1.540 RESID 67 (T): N 109.616 109.616 112.187 -2.571 RESID 67 (T): HA 4.248 4.248 4.432 -0.184 RESID 67 (T): CA 60.963 60.963 62.680 -1.717 RESID 67 (T): CB 66.974 66.974 69.838 -2.864 RESID 67 (T): H 9.072 9.072 8.479 0.593 RESID 68 (S): N 111.776 111.776 113.559 -1.783 RESID 68 (S): HA 4.922 4.922 4.944 -0.022 RESID 68 (S): CA 53.411 53.411 57.241 -3.830 RESID 68 (S): CB 63.507 63.507 64.813 -1.306 RESID 68 (S): H 7.511 7.511 7.441 0.070 RESID 69 (V): N 123.476 123.476 124.159 -0.683 RESID 69 (V): HA 3.405 3.405 3.806 -0.401 RESID 69 (V): CA 62.588 62.588 65.539 -2.951 RESID 69 (V): CB 28.878 28.878 32.174 -3.296 RESID 69 (V): H 8.854 8.854 8.740 0.114 RESID 70 (F): N 119.530 119.530 117.304 2.226 RESID 70 (F): HA 4.229 4.229 4.341 -0.112 RESID 70 (F): CA 57.902 57.902 60.454 -2.552 RESID 70 (F): CB 36.263 36.263 39.071 -2.808 RESID 70 (F): H 7.673 7.673 7.630 0.043 RESID 71 (D): N 120.024 120.024 120.170 -0.146 RESID 71 (D): HA 4.176 4.176 4.554 -0.378 RESID 71 (D): CA 54.306 54.306 57.428 -3.122 RESID 71 (D): CB 37.867 37.867 41.312 -3.445 RESID 71 (D): H 7.585 7.585 7.805 -0.220 RESID 72 (C): N 119.689 119.689 116.839 2.850 RESID 72 (C): HA 2.796 2.796 3.297 -0.501 RESID 72 (C): CA 57.147 57.147 61.429 -4.282 RESID 72 (C): CB 25.349 25.349 26.605 -1.256 RESID 72 (C): H 7.087 7.087 7.520 -0.433 RESID 73 (Q): N 117.350 117.350 119.911 -2.561 RESID 73 (Q): HA 4.406 4.406 3.943 0.463 RESID 73 (Q): CA 56.361 56.361 58.782 -2.421 RESID 73 (Q): CB 26.883 26.883 27.647 -0.764 RESID 73 (Q): H 8.478 8.478 7.834 0.644 RESID 74 (K): N 119.692 119.692 119.281 0.411 RESID 74 (K): HA 3.774 3.774 4.113 -0.339 RESID 74 (K): CA 56.827 56.827 58.621 -1.794 RESID 74 (K): CB 29.502 29.502 32.394 -2.892 RESID 74 (K): H 7.468 7.468 7.590 -0.122 RESID 75 (A): N 124.287 124.287 122.905 1.382 RESID 75 (A): HA 2.595 2.595 3.392 -0.797 RESID 75 (A): CA 51.696 51.696 54.877 -3.180 RESID 75 (A): CB 17.091 17.091 18.150 -1.059 RESID 75 (A): H 7.549 7.549 7.435 0.114 RESID 76 (M): N 118.919 118.919 118.217 0.702 RESID 76 (M): HA 3.490 3.490 3.792 -0.302 RESID 76 (M): CA 56.956 56.956 59.084 -2.128 RESID 76 (M): CB 28.966 28.966 32.431 -3.465 RESID 76 (M): H 8.700 8.700 8.322 0.378 RESID 77 (Q): N 118.282 118.282 117.251 1.031 RESID 77 (Q): HA 3.856 3.856 4.008 -0.152 RESID 77 (Q): CA 55.700 55.700 58.157 -2.457 RESID 77 (Q): CB 25.781 25.781 28.630 -2.849 RESID 77 (Q): H 7.798 7.798 7.896 -0.098 RESID 78 (G): N 106.137 106.137 106.811 -0.674 RESID 78 (G): CA 43.748 43.748 46.336 -2.587 RESID 78 (G): H 7.797 7.797 7.975 -0.178 RESID 79 (L): N 118.753 118.753 118.446 0.307 RESID 79 (L): HA 4.190 4.190 4.616 -0.426 RESID 79 (L): CA 53.263 53.263 53.212 0.051 RESID 79 (L): CB 40.914 40.914 42.982 -2.068 RESID 79 (L): H 8.039 8.039 7.236 0.803 RESID 80 (T): N 114.360 114.360 118.721 -4.361 RESID 80 (T): HA 3.550 3.550 4.008 -0.458 RESID 80 (T): CA 63.539 63.539 65.291 -1.752 RESID 80 (T): CB 66.102 66.102 67.875 -1.773 RESID 80 (T): H 7.177 7.177 7.446 -0.269 RESID 81 (G): N 115.554 115.554 115.398 0.156 RESID 81 (G): CA 42.993 42.993 44.626 -1.633 RESID 81 (G): H 8.680 8.680 8.425 0.255 RESID 82 (R): N 120.945 120.945 121.974 -1.029 RESID 82 (R): HA 4.093 4.093 4.267 -0.174 RESID 82 (R): CA 53.446 53.446 57.198 -3.752 RESID 82 (R): CB 28.148 28.148 31.614 -3.466 RESID 82 (R): H 7.520 7.520 7.874 -0.354 RESID 83 (K): N 121.584 121.584 117.646 3.938 RESID 83 (K): HA 5.008 5.008 4.965 0.043 RESID 83 (K): CA 52.722 52.722 55.392 -2.670 RESID 83 (K): CB 31.590 31.590 34.637 -3.047 RESID 83 (K): H 8.165 8.165 8.389 -0.224 RESID 84 (F): N 125.104 125.104 121.616 3.488 RESID 84 (F): HA 4.437 4.437 4.985 -0.548 RESID 84 (F): CA 54.773 54.773 57.202 -2.429 RESID 84 (F): CB 39.087 39.087 39.822 -0.735 RESID 84 (F): H 8.656 8.656 9.140 -0.484 RESID 85 (A): N 127.849 127.849 121.540 6.309 RESID 85 (A): HA 3.768 3.768 4.313 -0.545 RESID 85 (A): CA 51.048 51.048 53.281 -2.233 RESID 85 (A): CB 14.121 14.121 19.729 -5.608 RESID 85 (A): H 8.831 8.831 7.976 0.855 RESID 86 (N): N 113.065 113.065 114.932 -1.867 RESID 86 (N): HA 4.359 4.359 4.794 -0.435 RESID 86 (N): CA 51.409 51.409 53.483 -2.074 RESID 86 (N): CB 35.722 35.722 40.368 -4.646 RESID 86 (N): H 8.406 8.406 8.584 -0.178 RESID 87 (R): N 121.167 121.167 120.506 0.661 RESID 87 (R): HA 4.521 4.521 4.484 0.037 RESID 87 (R): CA 52.786 52.786 55.951 -3.165 RESID 87 (R): CB 29.880 29.880 31.205 -1.325 RESID 87 (R): H 8.250 8.250 8.215 0.035 RESID 88 (V): N 121.437 121.437 118.485 2.952 RESID 88 (V): HA 4.274 4.274 4.127 0.147 RESID 88 (V): CA 59.281 59.281 62.775 -3.494 RESID 88 (V): CB 30.290 30.290 32.847 -2.557 RESID 88 (V): H 8.279 8.279 8.215 0.064 RESID 89 (V): N 127.754 127.754 124.329 3.425 RESID 89 (V): HA 4.112 4.112 4.350 -0.238 RESID 89 (V): CA 61.131 61.131 60.758 0.374 RESID 89 (V): CB 30.108 30.108 33.636 -3.528 RESID 89 (V): H 8.601 8.601 8.069 0.532 RESID 90 (V): N 127.874 127.874 128.446 -0.572 RESID 90 (V): HA 4.321 4.321 4.316 0.005 RESID 90 (V): CA 58.489 58.489 60.934 -2.445 RESID 90 (V): CB 32.346 32.346 33.133 -0.786 RESID 90 (V): H 7.866 7.866 7.917 -0.051 RESID 91 (T): N 114.187 114.187 118.230 -4.043 RESID 91 (T): HA 5.528 5.528 4.890 0.638 RESID 91 (T): CA 56.193 56.193 60.003 -3.810 RESID 91 (T): CB 69.553 69.553 70.114 -0.561 RESID 91 (T): H 8.119 8.119 8.311 -0.192 RESID 92 (K): N 116.111 116.111 122.133 -6.022 RESID 92 (K): HA 4.346 4.346 4.411 -0.065 RESID 92 (K): CA 52.654 52.654 54.412 -1.758 RESID 92 (K): CB 33.887 33.887 37.108 -3.221 RESID 92 (K): H 8.199 8.199 8.513 -0.314 RESID 93 (Y): N 121.017 121.017 119.283 1.734 RESID 93 (Y): HA 4.960 4.960 4.805 0.155 RESID 93 (Y): CA 56.410 56.410 58.379 -1.968 RESID 93 (Y): CB 36.540 36.540 39.014 -2.474 RESID 93 (Y): H 8.450 8.450 8.153 0.297 RESID 94 (C): N 119.566 119.566 118.953 0.613 RESID 94 (C): HA 4.812 4.812 4.874 -0.062 RESID 94 (C): CA 54.001 54.001 57.236 -3.235 RESID 94 (C): CB 27.586 27.586 31.423 -3.837 RESID 94 (C): H 8.614 8.614 8.423 0.191 RESID 95 (D): N 128.707 128.707 121.274 7.433 RESID 95 (D): HA 4.837 4.837 5.038 -0.201 RESID 95 (D): CA 50.010 50.010 52.327 -2.317 RESID 95 (D): CB 39.716 39.716 41.993 -2.277 RESID 95 (D): H 8.969 8.969 9.012 -0.043 RESID 96 (P): CB 29.735 29.735 32.311 -2.576 RESID 97 (D): N 118.102 118.102 119.201 -1.099 RESID 97 (D): HA 4.429 4.429 4.663 -0.234 RESID 97 (D): CA 55.041 55.041 58.139 -3.098 RESID 97 (D): CB 37.759 37.759 40.879 -3.120 RESID 97 (D): H 8.189 8.189 8.743 -0.554 RESID 98 (S): N 116.394 116.394 112.363 4.031 RESID 98 (S): HA 3.961 3.961 4.274 -0.314 RESID 98 (S): CA 59.519 59.519 59.904 -0.385 RESID 98 (S): H 7.792 7.792 8.246 -0.454 RESID 99 (Y): N 121.890 121.890 123.223 -1.333 RESID 99 (Y): HA 3.742 3.742 4.362 -0.620 RESID 99 (Y): CA 58.797 58.797 60.680 -1.883 RESID 99 (Y): CB 36.175 36.175 39.602 -3.427 RESID 99 (Y): H 7.625 7.625 7.651 -0.026 RESID 100 (H): N 118.065 118.065 116.445 1.620 RESID 100 (H): HA 4.130 4.130 4.482 -0.352 RESID 100 (H): CA 55.608 55.608 58.767 -3.159 RESID 100 (H): CB 25.794 25.794 30.159 -4.365 RESID 100 (H): H 8.425 8.425 7.624 0.801 RESID 101 (R): N 116.756 116.756 118.847 -2.091 RESID 101 (R): HA 4.101 4.101 4.535 -0.434 RESID 101 (R): CA 53.641 53.641 54.194 -0.553 RESID 101 (R): CB 28.109 28.109 31.537 -3.428 RESID 101 (R): H 7.406 7.406 7.856 -0.450 RESID 102 (R): N 115.254 115.254 121.233 -5.979 RESID 102 (R): HA 2.300 2.300 3.274 -0.974 RESID 102 (R): CA 53.586 53.586 55.909 -2.323 RESID 102 (R): CB 25.084 25.084 29.204 -4.120 RESID 102 (R): H 7.297 7.297 8.713 -1.416 RESID 103 (D): N 119.588 119.588 121.123 -1.535 RESID 103 (D): HA 4.346 4.346 4.362 -0.016 RESID 103 (D): CA 49.581 49.581 52.742 -3.161 RESID 103 (D): CB 37.749 37.749 39.552 -1.803 RESID 103 (D): H 7.467 7.467 7.271 0.196 RESID 104 (F): N 120.438 120.438 119.249 1.189 RESID 104 (F): HA 4.340 4.340 4.711 -0.371 RESID 104 (F): CA 52.701 52.701 57.482 -4.781 RESID 104 (F): CB 36.842 36.842 39.814 -2.972 RESID 104 (F): H 7.138 7.138 7.244 -0.106 N HA C CA CB H RESID 3 (H): -2.372 -0.082 ----- -2.439 -4.375 -0.116 RESID 4 (P): ----- -0.957 ----- -2.707 -1.889 ----- RESID 5 (T): -0.693 -0.012 ----- -2.323 -1.589 -0.959 RESID 6 (E): -4.361 -0.071 ----- -2.190 -3.877 1.626 RESID 7 (V): -0.108 0.596 ----- -3.289 -1.822 0.843 RESID 8 (L): 0.370 -0.285 ----- -4.112 0.126 0.180 RESID 9 (C): -3.509 0.150 ----- -4.317 -2.430 -0.130 RESID 10 (L): -0.964 -0.696 ----- -1.591 -3.834 0.440 RESID 11 (M): 4.979 -0.377 ----- -1.931 -3.454 1.066 RESID 12 (N): 0.186 -0.025 ----- -2.891 -1.323 -0.335 RESID 13 (M): 0.737 -0.385 ----- -3.100 -1.662 0.227 RESID 14 (V): -2.688 0.075 ----- -4.070 -0.454 -0.974 RESID 15 (L): 2.999 -0.046 ----- -2.813 -2.407 0.074 RESID 16 (P): ----- -0.559 ----- -7.818 -2.388 ----- RESID 17 (E): 3.961 -0.402 ----- -1.873 -2.591 -0.612 RESID 18 (E): -5.897 -0.599 ----- 0.171 -5.695 1.118 RESID 19 (L): -10.233 -0.145 ----- -3.509 0.306 -1.048 RESID 20 (L): -0.079 -0.470 ----- -0.753 -2.602 -0.274 RESID 21 (D): -1.385 0.142 ----- -4.810 -0.334 -0.068 RESID 22 (D): 1.452 -0.346 ----- 0.635 -3.123 0.106 RESID 23 (E): -0.151 -0.164 ----- -1.589 -3.247 -0.145 RESID 24 (E): 1.242 -0.127 ----- -2.448 -2.888 -0.168 RESID 25 (Y): -0.646 -0.069 ----- -2.168 -2.551 0.434 RESID 26 (E): -0.526 -0.473 ----- -2.466 -3.373 -0.160 RESID 27 (E): -1.156 -0.134 ----- -2.722 -3.422 0.024 RESID 28 (I): 1.070 0.020 ----- -2.997 -2.747 -0.057 RESID 29 (V): 0.776 -0.328 ----- -2.112 -2.196 0.072 RESID 30 (E): -2.927 -0.198 ----- -3.293 -3.232 -0.200 RESID 31 (D): 0.756 -0.055 ----- -2.742 -3.593 0.109 RESID 32 (V): 2.105 -0.179 ----- -1.389 -2.870 0.682 RESID 33 (R): 0.634 -0.477 ----- -1.309 -2.528 0.817 RESID 34 (D): 3.104 -0.052 ----- -2.535 -2.646 0.642 RESID 35 (E): 0.088 -0.053 ----- -2.453 -2.423 0.299 RESID 36 (C): -2.760 -0.530 ----- 2.315 -3.847 0.480 RESID 37 (S): -2.163 0.499 ----- -1.945 -2.096 -0.523 RESID 38 (K): -1.541 -0.140 ----- -2.999 -2.490 -0.757 RESID 39 (Y): 1.058 -0.353 ----- -1.427 -2.384 -0.083 RESID 40 (G): -2.323 ----- ----- -3.383 ----- -0.251 RESID 41 (L): -3.886 -0.802 ----- -0.303 -4.500 -0.073 RESID 42 (V): -0.274 0.090 ----- -3.535 -0.268 0.530 RESID 43 (K): 1.462 0.069 ----- -3.533 -0.998 0.729 RESID 44 (S): 0.620 -0.203 ----- -1.957 -3.710 0.469 RESID 45 (I): -2.763 0.244 ----- -3.177 -0.100 -0.325 RESID 46 (E): -2.821 0.109 ----- -3.303 -0.094 0.038 RESID 47 (I): -4.453 0.045 ----- -1.958 -2.132 0.459 RESID 48 (P): ----- ----- ----- ----- -2.420 ----- RESID 49 (R): -1.663 0.036 ----- ----- -0.321 -0.338 RESID 50 (P): ----- 0.015 ----- -2.054 -3.115 ----- RESID 51 (V): -0.245 -0.202 ----- -2.178 1.088 0.040 RESID 52 (D): -1.999 -0.091 ----- -1.596 -2.490 -0.328 RESID 53 (G): 4.444 ----- ----- -1.834 ----- 0.629 RESID 54 (V): -1.811 -0.056 ----- -3.189 -0.788 -0.078 RESID 55 (E): 0.528 -0.258 ----- -2.350 -3.386 -0.035 RESID 56 (V): 7.239 -0.284 ----- -0.601 -3.989 -0.499 RESID 57 (P): ----- -0.244 ----- -2.817 -2.315 ----- RESID 58 (G): -1.896 ----- ----- -1.961 ----- 0.247 RESID 59 (C): -2.779 -0.138 ----- -1.526 -4.452 -0.172 RESID 60 (G): 5.076 ----- ----- -3.531 ----- 1.392 RESID 61 (K): 1.874 -0.325 ----- -2.184 -0.676 0.997 RESID 62 (I): -0.422 -0.522 ----- -1.983 -3.299 -0.312 RESID 63 (F): 2.313 0.105 ----- -2.902 -1.572 0.092 RESID 64 (V): -2.004 -0.397 ----- -2.422 0.588 0.062 RESID 65 (E): -0.764 0.343 ----- -3.081 -2.749 -0.005 RESID 66 (F): 6.416 -0.227 ----- -1.465 -4.135 1.540 RESID 67 (T): -2.571 -0.184 ----- -1.717 -2.864 0.593 RESID 68 (S): -1.783 -0.022 ----- -3.830 -1.306 0.070 RESID 69 (V): -0.683 -0.401 ----- -2.951 -3.296 0.114 RESID 70 (F): 2.226 -0.112 ----- -2.552 -2.808 0.043 RESID 71 (D): -0.146 -0.378 ----- -3.122 -3.445 -0.220 RESID 72 (C): 2.850 -0.501 ----- -4.282 -1.256 -0.433 RESID 73 (Q): -2.561 0.463 ----- -2.421 -0.764 0.644 RESID 74 (K): 0.411 -0.339 ----- -1.794 -2.892 -0.122 RESID 75 (A): 1.382 -0.797 ----- -3.180 -1.059 0.114 RESID 76 (M): 0.702 -0.302 ----- -2.128 -3.465 0.378 RESID 77 (Q): 1.031 -0.152 ----- -2.457 -2.849 -0.098 RESID 78 (G): -0.674 ----- ----- -2.587 ----- -0.178 RESID 79 (L): 0.307 -0.426 ----- 0.051 -2.068 0.803 RESID 80 (T): -4.361 -0.458 ----- -1.752 -1.773 -0.269 RESID 81 (G): 0.156 ----- ----- -1.633 ----- 0.255 RESID 82 (R): -1.029 -0.174 ----- -3.752 -3.466 -0.354 RESID 83 (K): 3.938 0.043 ----- -2.670 -3.047 -0.224 RESID 84 (F): 3.488 -0.548 ----- -2.429 -0.735 -0.484 RESID 85 (A): 6.309 -0.545 ----- -2.233 -5.608 0.855 RESID 86 (N): -1.867 -0.435 ----- -2.074 -4.646 -0.178 RESID 87 (R): 0.661 0.037 ----- -3.165 -1.325 0.035 RESID 88 (V): 2.952 0.147 ----- -3.494 -2.557 0.064 RESID 89 (V): 3.425 -0.238 ----- 0.374 -3.528 0.532 RESID 90 (V): -0.572 0.005 ----- -2.445 -0.786 -0.051 RESID 91 (T): -4.043 0.638 ----- -3.810 -0.561 -0.192 RESID 92 (K): -6.022 -0.065 ----- -1.758 -3.221 -0.314 RESID 93 (Y): 1.734 0.155 ----- -1.968 -2.474 0.297 RESID 94 (C): 0.613 -0.062 ----- -3.235 -3.837 0.191 RESID 95 (D): 7.433 -0.201 ----- -2.317 -2.277 -0.043 RESID 96 (P): ----- ----- ----- ----- -2.576 ----- RESID 97 (D): -1.099 -0.234 ----- -3.098 -3.120 -0.554 RESID 98 (S): 4.031 -0.314 ----- -0.385 ----- -0.454 RESID 99 (Y): -1.333 -0.620 ----- -1.883 -3.427 -0.026 RESID 100 (H): 1.620 -0.352 ----- -3.159 -4.365 0.801 RESID 101 (R): -2.091 -0.434 ----- -0.553 -3.428 -0.450 RESID 102 (R): -5.979 -0.974 ----- -2.323 -4.120 -1.416 RESID 103 (D): -1.535 -0.016 ----- -3.161 -1.803 0.196 RESID 104 (F): 1.189 -0.371 ----- -4.781 -2.972 -0.106 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 96 Average Difference: 0.111 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 94 Average Difference: 0.193 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.735 ppm Count: 100 Average Difference: 2.425 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 2.803 ppm Count: 95 Average Difference: 2.458 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 96 Average Difference: -0.076 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.964 -2.507 RESID 3 (H): N 118.891 118.891 119.020 -0.129 RESID 3 (H): HA 4.833 4.833 4.605 0.228 RESID 3 (H): CA 50.518 50.518 54.780 -4.262 RESID 3 (H): CB 26.412 26.412 29.512 -3.100 RESID 3 (H): H 8.079 8.079 8.316 -0.237 RESID 4 (P): HA 2.016 2.016 3.590 -1.574 RESID 4 (P): CA 59.967 59.967 62.273 -2.306 RESID 4 (P): CB 29.938 29.938 32.253 -2.315 RESID 5 (T): N 113.236 113.236 114.074 -0.838 RESID 5 (T): HA 4.430 4.430 4.759 -0.329 RESID 5 (T): CA 56.748 56.748 59.514 -2.767 RESID 5 (T): CB 69.859 69.859 71.383 -1.524 RESID 5 (T): H 6.242 6.242 8.155 -1.913 RESID 6 (E): N 114.417 114.417 119.782 -5.365 RESID 6 (E): HA 4.175 4.175 4.475 -0.300 RESID 6 (E): CA 55.424 55.424 57.432 -2.009 RESID 6 (E): CB 26.129 26.129 29.176 -3.047 RESID 6 (E): H 10.185 10.185 8.984 1.201 RESID 7 (V): N 119.290 119.290 113.876 5.414 RESID 7 (V): HA 5.038 5.038 5.181 -0.143 RESID 7 (V): CA 58.276 58.276 59.950 -1.674 RESID 7 (V): CB 30.522 30.522 35.482 -4.960 RESID 7 (V): H 8.270 8.270 7.397 0.873 RESID 8 (L): N 130.138 130.138 123.076 7.062 RESID 8 (L): HA 4.641 4.641 5.319 -0.678 RESID 8 (L): CA 49.788 49.788 53.460 -3.672 RESID 8 (L): CB 43.885 43.885 47.452 -3.567 RESID 8 (L): H 9.316 9.316 8.971 0.345 RESID 9 (C): N 123.769 123.769 119.564 4.205 RESID 9 (C): HA 5.039 5.039 5.345 -0.306 RESID 9 (C): CA 53.248 53.248 56.496 -3.248 RESID 9 (C): CB 26.228 26.228 30.844 -4.616 RESID 9 (C): H 8.902 8.902 8.854 0.048 RESID 10 (L): N 127.313 127.313 126.818 0.495 RESID 10 (L): HA 4.584 4.584 4.958 -0.374 RESID 10 (L): CA 51.368 51.368 53.565 -2.197 RESID 10 (L): CB 40.709 40.709 43.555 -2.846 RESID 10 (L): H 9.203 9.203 8.911 0.292 RESID 11 (M): N 124.158 124.158 122.570 1.588 RESID 11 (M): HA 4.481 4.481 4.600 -0.119 RESID 11 (M): CA 52.655 52.655 55.328 -2.673 RESID 11 (M): CB 33.156 33.156 34.793 -1.637 RESID 11 (M): H 9.161 9.161 8.407 0.754 RESID 12 (N): N 114.067 114.067 112.716 1.351 RESID 12 (N): HA 4.281 4.281 4.329 -0.048 RESID 12 (N): CA 51.685 51.685 54.844 -3.159 RESID 12 (N): CB 35.314 35.314 37.129 -1.815 RESID 12 (N): H 8.842 8.842 8.951 -0.109 RESID 13 (M): N 118.202 118.202 117.890 0.312 RESID 13 (M): HA 3.952 3.952 4.203 -0.251 RESID 13 (M): CA 55.132 55.132 58.399 -3.267 RESID 13 (M): CB 31.944 31.944 33.605 -1.661 RESID 13 (M): H 8.519 8.519 8.175 0.344 RESID 14 (V): N 110.436 110.436 111.955 -1.519 RESID 14 (V): HA 4.452 4.452 4.696 -0.244 RESID 14 (V): CA 55.821 55.821 60.142 -4.321 RESID 14 (V): CB 32.754 32.754 34.074 -1.320 RESID 14 (V): H 6.949 6.949 7.589 -0.640 RESID 15 (L): N 123.248 123.248 123.857 -0.609 RESID 15 (L): HA 4.779 4.779 4.763 0.016 RESID 15 (L): CA 48.881 48.881 52.246 -3.365 RESID 15 (L): CB 39.500 39.500 41.667 -2.167 RESID 15 (L): H 8.346 8.346 9.007 -0.661 RESID 16 (P): HA 3.883 3.883 4.412 -0.529 RESID 16 (P): CA 56.106 56.106 64.289 -8.183 RESID 16 (P): CB 29.513 29.513 32.138 -2.625 RESID 17 (E): N 119.496 119.496 114.534 4.962 RESID 17 (E): HA 4.111 4.111 4.516 -0.405 RESID 17 (E): CA 54.495 54.495 56.483 -1.988 RESID 17 (E): CB 26.888 26.888 29.488 -2.600 RESID 17 (E): H 7.754 7.754 8.504 -0.750 RESID 18 (E): N 112.697 112.697 119.386 -6.689 RESID 18 (E): HA 3.978 3.978 4.446 -0.468 RESID 18 (E): CA 56.285 56.285 56.004 0.281 RESID 18 (E): CB 26.076 26.076 31.111 -5.035 RESID 18 (E): H 8.975 8.975 7.778 1.197 RESID 19 (L): N 113.096 113.096 122.867 -9.771 RESID 19 (L): HA 4.419 4.419 4.392 0.027 RESID 19 (L): CA 50.949 50.949 55.866 -4.917 RESID 19 (L): CB 40.343 40.343 40.481 -0.138 RESID 19 (L): H 7.266 7.266 8.289 -1.023 RESID 20 (L): N 119.130 119.130 119.970 -0.840 RESID 20 (L): HA 4.038 4.038 4.592 -0.554 RESID 20 (L): CA 54.002 54.002 54.338 -0.336 RESID 20 (L): CB 40.266 40.266 43.029 -2.763 RESID 20 (L): H 7.102 7.102 8.223 -1.121 RESID 21 (D): N 120.713 120.713 121.678 -0.965 RESID 21 (D): HA 4.607 4.607 4.540 0.067 RESID 21 (D): CA 50.806 50.806 53.833 -3.027 RESID 21 (D): CB 40.567 40.567 41.512 -0.945 RESID 21 (D): H 8.071 8.071 7.811 0.260 RESID 22 (D): N 126.353 126.353 116.259 10.094 RESID 22 (D): HA 4.242 4.242 4.576 -0.334 RESID 22 (D): CA 55.650 55.650 54.197 1.453 RESID 22 (D): CB 38.083 38.083 41.718 -3.635 RESID 22 (D): H 8.835 8.835 8.441 0.394 RESID 23 (E): N 119.623 119.623 119.748 -0.125 RESID 23 (E): HA 4.066 4.066 4.179 -0.113 RESID 23 (E): CA 56.840 56.840 57.996 -1.157 RESID 23 (E): CB 26.412 26.412 29.779 -3.367 RESID 23 (E): H 8.177 8.177 8.205 -0.028 RESID 24 (E): N 121.959 121.959 121.141 0.818 RESID 24 (E): HA 3.996 3.996 4.120 -0.124 RESID 24 (E): CA 56.361 56.361 58.721 -2.360 RESID 24 (E): CB 26.457 26.457 28.754 -2.297 RESID 24 (E): H 8.218 8.218 8.526 -0.308 RESID 25 (Y): N 119.522 119.522 120.630 -1.108 RESID 25 (Y): HA 3.951 3.951 4.053 -0.102 RESID 25 (Y): CA 59.647 59.647 61.805 -2.158 RESID 25 (Y): CB 36.005 36.005 38.594 -2.589 RESID 25 (Y): H 8.694 8.694 9.059 -0.365 RESID 26 (E): N 116.410 116.410 117.046 -0.636 RESID 26 (E): HA 3.702 3.702 4.091 -0.389 RESID 26 (E): CA 56.329 56.329 59.203 -2.874 RESID 26 (E): CB 26.178 26.178 29.402 -3.224 RESID 26 (E): H 7.852 7.852 7.998 -0.146 RESID 27 (E): N 118.895 118.895 120.002 -1.107 RESID 27 (E): HA 3.921 3.921 4.106 -0.185 RESID 27 (E): CA 56.445 56.445 59.067 -2.622 RESID 27 (E): CB 26.240 26.240 29.262 -3.022 RESID 27 (E): H 7.555 7.555 7.602 -0.047 RESID 28 (I): N 121.720 121.720 119.726 1.994 RESID 28 (I): HA 3.642 3.642 3.686 -0.044 RESID 28 (I): CA 62.355 62.355 64.974 -2.619 RESID 28 (I): CB 35.066 35.066 37.597 -2.531 RESID 28 (I): H 7.918 7.918 8.459 -0.541 RESID 29 (V): N 119.336 119.336 120.544 -1.208 RESID 29 (V): HA 3.035 3.035 3.404 -0.369 RESID 29 (V): CA 64.607 64.607 66.949 -2.342 RESID 29 (V): CB 29.064 29.064 31.481 -2.417 RESID 29 (V): H 7.832 7.832 7.286 0.546 RESID 30 (E): N 116.291 116.291 118.912 -2.621 RESID 30 (E): HA 3.877 3.877 3.967 -0.090 RESID 30 (E): CA 56.061 56.061 59.605 -3.544 RESID 30 (E): CB 26.111 26.111 29.324 -3.213 RESID 30 (E): H 7.405 7.405 8.290 -0.885 RESID 31 (D): N 120.811 120.811 119.530 1.281 RESID 31 (D): HA 4.374 4.374 4.416 -0.042 RESID 31 (D): CA 54.532 54.532 57.468 -2.936 RESID 31 (D): CB 37.285 37.285 40.935 -3.650 RESID 31 (D): H 8.471 8.471 8.490 -0.019 RESID 32 (V): N 121.006 121.006 118.484 2.522 RESID 32 (V): HA 3.411 3.411 3.696 -0.285 RESID 32 (V): CA 64.215 64.215 64.298 -0.083 RESID 32 (V): CB 28.545 28.545 31.257 -2.712 RESID 32 (V): H 8.655 8.655 7.261 1.395 RESID 33 (R): N 122.143 122.143 120.899 1.244 RESID 33 (R): HA 3.493 3.493 3.999 -0.506 RESID 33 (R): CA 58.431 58.431 59.413 -0.982 RESID 33 (R): CB 27.232 27.232 29.969 -2.737 RESID 33 (R): H 8.507 8.507 8.173 0.334 RESID 34 (D): N 120.971 120.971 119.266 1.705 RESID 34 (D): HA 4.256 4.256 4.399 -0.143 RESID 34 (D): CA 55.100 55.100 57.278 -2.178 RESID 34 (D): CB 38.076 38.076 41.121 -3.045 RESID 34 (D): H 8.633 8.633 7.712 0.921 RESID 35 (E): N 119.918 119.918 118.762 1.156 RESID 35 (E): HA 4.064 4.064 4.042 0.022 RESID 35 (E): CA 56.431 56.431 58.844 -2.413 RESID 35 (E): CB 26.860 26.860 29.296 -2.436 RESID 35 (E): H 8.184 8.184 7.579 0.605 RESID 36 (C): N 114.288 114.288 118.419 -4.131 RESID 36 (C): HA 4.374 4.374 4.490 -0.116 RESID 36 (C): CA 62.543 62.543 61.836 0.707 RESID 36 (C): CB 24.910 24.910 27.788 -2.878 RESID 36 (C): H 8.584 8.584 8.511 0.073 RESID 37 (S): N 114.987 114.987 115.888 -0.901 RESID 37 (S): HA 5.135 5.135 4.600 0.535 RESID 37 (S): CA 58.124 58.124 60.736 -2.612 RESID 37 (S): CB 60.481 60.481 62.627 -2.146 RESID 37 (S): H 8.164 8.164 7.966 0.198 RESID 38 (K): N 119.574 119.574 120.883 -1.309 RESID 38 (K): HA 3.804 3.804 4.067 -0.263 RESID 38 (K): CA 55.490 55.490 58.331 -2.841 RESID 38 (K): CB 29.371 29.371 32.122 -2.751 RESID 38 (K): H 7.111 7.111 7.551 -0.440 RESID 39 (Y): N 116.372 116.372 116.503 -0.131 RESID 39 (Y): HA 4.304 4.304 4.586 -0.282 RESID 39 (Y): CA 55.924 55.924 58.147 -2.223 RESID 39 (Y): CB 37.122 37.122 39.858 -2.736 RESID 39 (Y): H 7.576 7.576 7.792 -0.216 RESID 40 (G): N 103.718 103.718 105.049 -1.331 RESID 40 (G): CA 42.186 42.186 44.956 -2.770 RESID 40 (G): H 7.380 7.380 7.564 -0.184 RESID 41 (L): N 118.877 118.877 122.774 -3.897 RESID 41 (L): HA 4.332 4.332 4.793 -0.461 RESID 41 (L): CA 53.070 53.070 53.519 -0.449 RESID 41 (L): CB 39.959 39.959 42.197 -2.238 RESID 41 (L): H 8.260 8.260 8.977 -0.717 RESID 42 (V): N 127.032 127.032 127.217 -0.185 RESID 42 (V): HA 3.507 3.507 3.739 -0.232 RESID 42 (V): CA 59.948 59.948 63.663 -3.716 RESID 42 (V): CB 30.002 30.002 31.030 -1.028 RESID 42 (V): H 8.598 8.598 8.491 0.107 RESID 43 (K): N 130.977 130.977 128.732 2.245 RESID 43 (K): HA 4.126 4.126 4.189 -0.063 RESID 43 (K): CA 55.022 55.022 58.382 -3.360 RESID 43 (K): CB 32.093 32.093 33.864 -1.771 RESID 43 (K): H 9.307 9.307 8.876 0.431 RESID 44 (S): N 110.453 110.453 108.976 1.477 RESID 44 (S): HA 4.492 4.492 4.679 -0.187 RESID 44 (S): CA 55.890 55.890 57.353 -1.463 RESID 44 (S): CB 62.940 62.940 65.994 -3.054 RESID 44 (S): H 7.938 7.938 7.592 0.346 RESID 45 (I): N 118.542 118.542 119.681 -1.139 RESID 45 (I): HA 5.050 5.050 4.870 0.180 RESID 45 (I): CA 57.531 57.531 60.925 -3.394 RESID 45 (I): CB 40.320 40.320 42.214 -1.894 RESID 45 (I): H 8.136 8.136 8.393 -0.257 RESID 46 (E): N 125.456 125.456 125.278 0.178 RESID 46 (E): HA 4.700 4.700 4.830 -0.130 RESID 46 (E): CA 52.467 52.467 55.397 -2.930 RESID 46 (E): CB 30.763 30.763 33.007 -2.244 RESID 46 (E): H 9.364 9.364 8.996 0.368 RESID 47 (I): N 122.471 122.471 127.520 -5.049 RESID 47 (I): HA 4.705 4.705 4.771 -0.066 RESID 47 (I): CA 56.335 56.335 58.358 -2.023 RESID 47 (I): CB 36.788 36.788 39.250 -2.462 RESID 47 (I): H 8.672 8.672 8.677 -0.005 RESID 48 (P): CB 29.876 29.876 32.051 -2.175 RESID 49 (R): N 120.907 120.907 121.072 -0.165 RESID 49 (R): HA 4.707 4.707 4.869 -0.162 RESID 49 (R): CB 29.928 29.928 31.827 -1.899 RESID 49 (R): H 7.944 7.944 8.426 -0.482 RESID 50 (P): HA 4.392 4.392 4.410 -0.018 RESID 50 (P): CA 60.628 60.628 62.521 -1.893 RESID 50 (P): CB 29.626 29.626 32.414 -2.788 RESID 51 (V): N 121.425 121.425 120.292 1.133 RESID 51 (V): HA 3.987 3.987 4.271 -0.284 RESID 51 (V): CA 58.857 58.857 61.701 -2.844 RESID 51 (V): CB 32.238 32.238 33.513 -1.274 RESID 51 (V): H 7.992 7.992 8.376 -0.384 RESID 52 (D): N 127.160 127.160 128.668 -1.508 RESID 52 (D): HA 4.237 4.237 4.263 -0.026 RESID 52 (D): CA 53.288 53.288 54.759 -1.471 RESID 52 (D): CB 37.950 37.950 40.512 -2.562 RESID 52 (D): H 8.746 8.746 9.084 -0.338 RESID 53 (G): N 108.483 108.483 103.867 4.616 RESID 53 (G): CA 42.974 42.974 44.940 -1.966 RESID 53 (G): H 8.589 8.589 7.996 0.593 RESID 54 (V): N 120.874 120.874 122.943 -2.069 RESID 54 (V): HA 4.159 4.159 4.267 -0.108 RESID 54 (V): CA 58.489 58.489 60.965 -2.475 RESID 54 (V): CB 32.033 32.033 32.684 -0.651 RESID 54 (V): H 7.804 7.804 7.893 -0.089 RESID 55 (E): N 126.140 126.140 126.210 -0.070 RESID 55 (E): HA 4.173 4.173 4.156 0.017 RESID 55 (E): CA 53.696 53.696 56.489 -2.793 RESID 55 (E): CB 26.760 26.760 30.335 -3.575 RESID 55 (E): H 8.578 8.578 8.590 -0.012 RESID 56 (V): N 124.648 124.648 118.041 6.607 RESID 56 (V): HA 4.355 4.355 4.500 -0.145 RESID 56 (V): CA 57.070 57.070 57.986 -0.916 RESID 56 (V): CB 29.806 29.806 34.180 -4.374 RESID 56 (V): H 7.661 7.661 7.993 -0.332 RESID 57 (P): HA 4.117 4.117 4.337 -0.220 RESID 57 (P): CA 61.241 61.241 63.700 -2.459 RESID 57 (P): CB 29.245 29.245 29.852 -0.607 RESID 58 (G): N 109.755 109.755 111.490 -1.735 RESID 58 (G): CA 42.847 42.847 44.720 -1.873 RESID 58 (G): H 8.577 8.577 8.075 0.502 RESID 59 (C): N 118.400 118.400 121.142 -2.742 RESID 59 (C): HA 4.055 4.055 4.101 -0.046 RESID 59 (C): CA 59.324 59.324 61.749 -2.425 RESID 59 (C): CB 24.178 24.178 28.270 -4.092 RESID 59 (C): H 7.631 7.631 7.928 -0.297 RESID 60 (G): N 119.002 119.002 114.284 4.718 RESID 60 (G): CA 42.139 42.139 45.444 -3.305 RESID 60 (G): H 10.447 10.447 9.021 1.426 RESID 61 (K): N 122.250 122.250 121.080 1.170 RESID 61 (K): HA 4.331 4.331 4.461 -0.130 RESID 61 (K): CA 52.944 52.944 55.337 -2.393 RESID 61 (K): CB 33.173 33.173 33.574 -0.401 RESID 61 (K): H 8.233 8.233 7.196 1.037 RESID 62 (I): N 118.312 118.312 119.072 -0.760 RESID 62 (I): HA 4.296 4.296 4.670 -0.374 RESID 62 (I): CA 57.386 57.386 59.746 -2.360 RESID 62 (I): CB 39.003 39.003 41.177 -2.174 RESID 62 (I): H 7.272 7.272 7.490 -0.218 RESID 63 (F): N 125.445 125.445 125.341 0.104 RESID 63 (F): HA 5.300 5.300 5.399 -0.099 RESID 63 (F): CA 53.494 53.494 56.035 -2.541 RESID 63 (F): CB 39.791 39.791 41.306 -1.515 RESID 63 (F): H 8.876 8.876 8.758 0.118 RESID 64 (V): N 122.504 122.504 118.138 4.366 RESID 64 (V): HA 4.320 4.320 4.916 -0.596 RESID 64 (V): CA 58.528 58.528 59.873 -1.345 RESID 64 (V): CB 32.571 32.571 35.588 -3.017 RESID 64 (V): H 9.161 9.161 8.664 0.497 RESID 65 (E): N 127.687 127.687 125.479 2.208 RESID 65 (E): HA 4.677 4.677 5.097 -0.420 RESID 65 (E): CA 51.445 51.445 54.098 -2.653 RESID 65 (E): CB 28.559 28.559 34.223 -5.664 RESID 65 (E): H 8.601 8.601 8.712 -0.111 RESID 66 (F): N 126.672 126.672 121.277 5.395 RESID 66 (F): HA 5.093 5.093 5.593 -0.500 RESID 66 (F): CA 55.185 55.185 56.422 -1.237 RESID 66 (F): CB 39.141 39.141 42.550 -3.409 RESID 66 (F): H 9.352 9.352 9.164 0.188 RESID 67 (T): N 109.616 109.616 113.072 -3.456 RESID 67 (T): HA 4.248 4.248 4.336 -0.088 RESID 67 (T): CA 60.963 60.963 63.391 -2.428 RESID 67 (T): CB 66.974 66.974 69.506 -2.532 RESID 67 (T): H 9.072 9.072 8.755 0.317 RESID 68 (S): N 111.776 111.776 113.998 -2.222 RESID 68 (S): HA 4.922 4.922 5.142 -0.220 RESID 68 (S): CA 53.411 53.411 57.842 -4.431 RESID 68 (S): CB 63.507 63.507 66.167 -2.660 RESID 68 (S): H 7.511 7.511 7.530 -0.019 RESID 69 (V): N 123.476 123.476 123.660 -0.184 RESID 69 (V): HA 3.405 3.405 3.951 -0.546 RESID 69 (V): CA 62.588 62.588 66.246 -3.658 RESID 69 (V): CB 28.878 28.878 31.952 -3.074 RESID 69 (V): H 8.854 8.854 8.610 0.244 RESID 70 (F): N 119.530 119.530 118.108 1.422 RESID 70 (F): HA 4.229 4.229 4.034 0.195 RESID 70 (F): CA 57.902 57.902 62.095 -4.193 RESID 70 (F): CB 36.263 36.263 38.581 -2.318 RESID 70 (F): H 7.673 7.673 8.390 -0.717 RESID 71 (D): N 120.024 120.024 118.484 1.540 RESID 71 (D): HA 4.176 4.176 4.438 -0.262 RESID 71 (D): CA 54.306 54.306 57.099 -2.793 RESID 71 (D): CB 37.867 37.867 40.488 -2.621 RESID 71 (D): H 7.585 7.585 7.832 -0.247 RESID 72 (C): N 119.689 119.689 119.584 0.105 RESID 72 (C): HA 2.796 2.796 2.897 -0.101 RESID 72 (C): CA 57.147 57.147 62.636 -5.489 RESID 72 (C): CB 25.349 25.349 26.711 -1.362 RESID 72 (C): H 7.087 7.087 7.590 -0.503 RESID 73 (Q): N 117.350 117.350 116.737 0.613 RESID 73 (Q): HA 4.406 4.406 4.214 0.192 RESID 73 (Q): CA 56.361 56.361 58.661 -2.300 RESID 73 (Q): CB 26.883 26.883 28.665 -1.782 RESID 73 (Q): H 8.478 8.478 8.272 0.206 RESID 74 (K): N 119.692 119.692 119.469 0.223 RESID 74 (K): HA 3.774 3.774 4.287 -0.513 RESID 74 (K): CA 56.827 56.827 58.360 -1.533 RESID 74 (K): CB 29.502 29.502 32.797 -3.295 RESID 74 (K): H 7.468 7.468 7.589 -0.121 RESID 75 (A): N 124.287 124.287 121.666 2.621 RESID 75 (A): HA 2.595 2.595 3.618 -1.022 RESID 75 (A): CA 51.696 51.696 53.857 -2.161 RESID 75 (A): CB 17.091 17.091 18.297 -1.206 RESID 75 (A): H 7.549 7.549 8.048 -0.499 RESID 76 (M): N 118.919 118.919 119.490 -0.571 RESID 76 (M): HA 3.490 3.490 3.921 -0.431 RESID 76 (M): CA 56.956 56.956 57.599 -0.643 RESID 76 (M): CB 28.966 28.966 32.182 -3.216 RESID 76 (M): H 8.700 8.700 8.085 0.615 RESID 77 (Q): N 118.282 118.282 117.807 0.475 RESID 77 (Q): HA 3.856 3.856 4.098 -0.242 RESID 77 (Q): CA 55.700 55.700 57.629 -1.929 RESID 77 (Q): CB 25.781 25.781 28.747 -2.966 RESID 77 (Q): H 7.798 7.798 8.349 -0.551 RESID 78 (G): N 106.137 106.137 107.356 -1.219 RESID 78 (G): CA 43.748 43.748 46.438 -2.690 RESID 78 (G): H 7.797 7.797 7.834 -0.037 RESID 79 (L): N 118.753 118.753 118.582 0.171 RESID 79 (L): HA 4.190 4.190 4.558 -0.368 RESID 79 (L): CA 53.263 53.263 53.824 -0.561 RESID 79 (L): CB 40.914 40.914 42.671 -1.757 RESID 79 (L): H 8.039 8.039 7.351 0.688 RESID 80 (T): N 114.360 114.360 117.021 -2.661 RESID 80 (T): HA 3.550 3.550 3.948 -0.398 RESID 80 (T): CA 63.539 63.539 65.105 -1.566 RESID 80 (T): CB 66.102 66.102 67.628 -1.526 RESID 80 (T): H 7.177 7.177 7.378 -0.201 RESID 81 (G): N 115.554 115.554 116.109 -0.555 RESID 81 (G): CA 42.993 42.993 44.892 -1.899 RESID 81 (G): H 8.680 8.680 8.482 0.198 RESID 82 (R): N 120.945 120.945 121.956 -1.011 RESID 82 (R): HA 4.093 4.093 4.342 -0.249 RESID 82 (R): CA 53.446 53.446 56.407 -2.962 RESID 82 (R): CB 28.148 28.148 31.218 -3.071 RESID 82 (R): H 7.520 7.520 7.967 -0.447 RESID 83 (K): N 121.584 121.584 119.896 1.688 RESID 83 (K): HA 5.008 5.008 5.184 -0.176 RESID 83 (K): CA 52.722 52.722 55.304 -2.582 RESID 83 (K): CB 31.590 31.590 33.270 -1.680 RESID 83 (K): H 8.165 8.165 8.706 -0.541 RESID 84 (F): N 125.104 125.104 124.375 0.729 RESID 84 (F): HA 4.437 4.437 4.516 -0.079 RESID 84 (F): CA 54.773 54.773 56.941 -2.168 RESID 84 (F): CB 39.087 39.087 36.569 2.518 RESID 84 (F): H 8.656 8.656 9.248 -0.592 RESID 85 (A): N 127.849 127.849 122.086 5.763 RESID 85 (A): HA 3.768 3.768 4.157 -0.389 RESID 85 (A): CA 51.048 51.048 53.402 -2.354 RESID 85 (A): CB 14.121 14.121 19.353 -5.232 RESID 85 (A): H 8.831 8.831 8.096 0.735 RESID 86 (N): N 113.065 113.065 115.647 -2.582 RESID 86 (N): HA 4.359 4.359 4.759 -0.400 RESID 86 (N): CA 51.409 51.409 53.571 -2.162 RESID 86 (N): CB 35.722 35.722 40.547 -4.825 RESID 86 (N): H 8.406 8.406 8.597 -0.191 RESID 87 (R): N 121.167 121.167 119.779 1.388 RESID 87 (R): HA 4.521 4.521 4.545 -0.024 RESID 87 (R): CA 52.786 52.786 55.340 -2.554 RESID 87 (R): CB 29.880 29.880 31.450 -1.570 RESID 87 (R): H 8.250 8.250 8.062 0.188 RESID 88 (V): N 121.437 121.437 120.947 0.490 RESID 88 (V): HA 4.274 4.274 4.166 0.108 RESID 88 (V): CA 59.281 59.281 63.220 -3.939 RESID 88 (V): CB 30.290 30.290 32.709 -2.419 RESID 88 (V): H 8.279 8.279 8.352 -0.073 RESID 89 (V): N 127.754 127.754 129.391 -1.637 RESID 89 (V): HA 4.112 4.112 4.292 -0.180 RESID 89 (V): CA 61.131 61.131 60.673 0.458 RESID 89 (V): CB 30.108 30.108 33.162 -3.054 RESID 89 (V): H 8.601 8.601 8.597 0.004 RESID 90 (V): N 127.874 127.874 124.073 3.801 RESID 90 (V): HA 4.321 4.321 4.520 -0.199 RESID 90 (V): CA 58.489 58.489 59.838 -1.349 RESID 90 (V): CB 32.346 32.346 31.860 0.486 RESID 90 (V): H 7.866 7.866 7.842 0.024 RESID 91 (T): N 114.187 114.187 118.720 -4.533 RESID 91 (T): HA 5.528 5.528 4.857 0.671 RESID 91 (T): CA 56.193 56.193 61.145 -4.952 RESID 91 (T): CB 69.553 69.553 69.961 -0.408 RESID 91 (T): H 8.119 8.119 8.275 -0.156 RESID 92 (K): N 116.111 116.111 122.560 -6.449 RESID 92 (K): HA 4.346 4.346 4.464 -0.118 RESID 92 (K): CA 52.654 52.654 55.382 -2.728 RESID 92 (K): CB 33.887 33.887 36.685 -2.798 RESID 92 (K): H 8.199 8.199 8.478 -0.279 RESID 93 (Y): N 121.017 121.017 121.615 -0.598 RESID 93 (Y): HA 4.960 4.960 4.424 0.536 RESID 93 (Y): CA 56.410 56.410 58.973 -2.563 RESID 93 (Y): CB 36.540 36.540 37.977 -1.437 RESID 93 (Y): H 8.450 8.450 8.436 0.014 RESID 94 (C): N 119.566 119.566 123.412 -3.846 RESID 94 (C): HA 4.812 4.812 4.625 0.187 RESID 94 (C): CA 54.001 54.001 58.118 -4.117 RESID 94 (C): CB 27.586 27.586 30.763 -3.177 RESID 94 (C): H 8.614 8.614 8.363 0.251 RESID 95 (D): N 128.707 128.707 122.142 6.565 RESID 95 (D): HA 4.837 4.837 4.947 -0.110 RESID 95 (D): CA 50.010 50.010 53.063 -3.053 RESID 95 (D): CB 39.716 39.716 41.820 -2.104 RESID 95 (D): H 8.969 8.969 8.655 0.315 RESID 96 (P): CB 29.735 29.735 32.272 -2.537 RESID 97 (D): N 118.102 118.102 118.154 -0.052 RESID 97 (D): HA 4.429 4.429 4.577 -0.148 RESID 97 (D): CA 55.041 55.041 57.432 -2.391 RESID 97 (D): CB 37.759 37.759 40.664 -2.905 RESID 97 (D): H 8.189 8.189 8.461 -0.272 RESID 98 (S): N 116.394 116.394 113.331 3.063 RESID 98 (S): HA 3.961 3.961 4.223 -0.262 RESID 98 (S): CA 59.519 59.519 60.612 -1.093 RESID 98 (S): H 7.792 7.792 8.304 -0.512 RESID 99 (Y): N 121.890 121.890 122.742 -0.852 RESID 99 (Y): HA 3.742 3.742 4.100 -0.358 RESID 99 (Y): CA 58.797 58.797 60.002 -1.205 RESID 99 (Y): CB 36.175 36.175 38.054 -1.879 RESID 99 (Y): H 7.625 7.625 7.374 0.251 RESID 100 (H): N 118.065 118.065 116.085 1.980 RESID 100 (H): HA 4.130 4.130 4.163 -0.033 RESID 100 (H): CA 55.608 55.608 57.335 -1.727 RESID 100 (H): CB 25.794 25.794 29.786 -3.992 RESID 100 (H): H 8.425 8.425 7.893 0.532 RESID 101 (R): N 116.756 116.756 118.164 -1.408 RESID 101 (R): HA 4.101 4.101 4.481 -0.380 RESID 101 (R): CA 53.641 53.641 54.101 -0.460 RESID 101 (R): CB 28.109 28.109 32.044 -3.935 RESID 101 (R): H 7.406 7.406 7.465 -0.059 RESID 102 (R): N 115.254 115.254 120.421 -5.167 RESID 102 (R): HA 2.300 2.300 3.683 -1.383 RESID 102 (R): CA 53.586 53.586 55.719 -2.133 RESID 102 (R): CB 25.084 25.084 29.389 -4.305 RESID 102 (R): H 7.297 7.297 8.500 -1.203 RESID 103 (D): N 119.588 119.588 119.949 -0.361 RESID 103 (D): HA 4.346 4.346 4.406 -0.060 RESID 103 (D): CA 49.581 49.581 52.971 -3.390 RESID 103 (D): CB 37.749 37.749 39.507 -1.758 RESID 103 (D): H 7.467 7.467 7.122 0.345 RESID 104 (F): N 120.438 120.438 120.317 0.121 RESID 104 (F): HA 4.340 4.340 4.609 -0.269 RESID 104 (F): CA 52.701 52.701 58.681 -5.980 RESID 104 (F): CB 36.842 36.842 39.416 -2.574 RESID 104 (F): H 7.138 7.138 7.091 0.047 N HA C CA CB H RESID 3 (H): -0.129 0.228 ----- -4.262 -3.100 -0.237 RESID 4 (P): ----- -1.574 ----- -2.306 -2.315 ----- RESID 5 (T): -0.838 -0.329 ----- -2.767 -1.524 -1.913 RESID 6 (E): -5.365 -0.300 ----- -2.009 -3.047 1.201 RESID 7 (V): 5.414 -0.143 ----- -1.674 -4.960 0.873 RESID 8 (L): 7.062 -0.678 ----- -3.672 -3.567 0.345 RESID 9 (C): 4.205 -0.306 ----- -3.248 -4.616 0.048 RESID 10 (L): 0.495 -0.374 ----- -2.197 -2.846 0.292 RESID 11 (M): 1.588 -0.119 ----- -2.673 -1.637 0.754 RESID 12 (N): 1.351 -0.048 ----- -3.159 -1.815 -0.109 RESID 13 (M): 0.312 -0.251 ----- -3.267 -1.661 0.344 RESID 14 (V): -1.519 -0.244 ----- -4.321 -1.320 -0.640 RESID 15 (L): -0.609 0.016 ----- -3.365 -2.167 -0.661 RESID 16 (P): ----- -0.529 ----- -8.183 -2.625 ----- RESID 17 (E): 4.962 -0.405 ----- -1.988 -2.600 -0.750 RESID 18 (E): -6.689 -0.468 ----- 0.281 -5.035 1.197 RESID 19 (L): -9.771 0.027 ----- -4.917 -0.138 -1.023 RESID 20 (L): -0.840 -0.554 ----- -0.336 -2.763 -1.121 RESID 21 (D): -0.965 0.067 ----- -3.027 -0.945 0.260 RESID 22 (D): 10.094 -0.334 ----- 1.453 -3.635 0.394 RESID 23 (E): -0.125 -0.113 ----- -1.157 -3.367 -0.028 RESID 24 (E): 0.818 -0.124 ----- -2.360 -2.297 -0.308 RESID 25 (Y): -1.108 -0.102 ----- -2.158 -2.589 -0.365 RESID 26 (E): -0.636 -0.389 ----- -2.874 -3.224 -0.146 RESID 27 (E): -1.107 -0.185 ----- -2.622 -3.022 -0.047 RESID 28 (I): 1.994 -0.044 ----- -2.619 -2.531 -0.541 RESID 29 (V): -1.208 -0.369 ----- -2.342 -2.417 0.546 RESID 30 (E): -2.621 -0.090 ----- -3.544 -3.213 -0.885 RESID 31 (D): 1.281 -0.042 ----- -2.936 -3.650 -0.019 RESID 32 (V): 2.522 -0.285 ----- -0.083 -2.712 1.395 RESID 33 (R): 1.244 -0.506 ----- -0.982 -2.737 0.334 RESID 34 (D): 1.705 -0.143 ----- -2.178 -3.045 0.921 RESID 35 (E): 1.156 0.022 ----- -2.413 -2.436 0.605 RESID 36 (C): -4.131 -0.116 ----- 0.707 -2.878 0.073 RESID 37 (S): -0.901 0.535 ----- -2.612 -2.146 0.198 RESID 38 (K): -1.309 -0.263 ----- -2.841 -2.751 -0.440 RESID 39 (Y): -0.131 -0.282 ----- -2.223 -2.736 -0.216 RESID 40 (G): -1.331 ----- ----- -2.770 ----- -0.184 RESID 41 (L): -3.897 -0.461 ----- -0.449 -2.238 -0.717 RESID 42 (V): -0.185 -0.232 ----- -3.716 -1.028 0.107 RESID 43 (K): 2.245 -0.063 ----- -3.360 -1.771 0.431 RESID 44 (S): 1.477 -0.187 ----- -1.463 -3.054 0.346 RESID 45 (I): -1.139 0.180 ----- -3.394 -1.894 -0.257 RESID 46 (E): 0.178 -0.130 ----- -2.930 -2.244 0.368 RESID 47 (I): -5.049 -0.066 ----- -2.023 -2.462 -0.005 RESID 48 (P): ----- ----- ----- ----- -2.175 ----- RESID 49 (R): -0.165 -0.162 ----- ----- -1.899 -0.482 RESID 50 (P): ----- -0.018 ----- -1.893 -2.788 ----- RESID 51 (V): 1.133 -0.284 ----- -2.844 -1.274 -0.384 RESID 52 (D): -1.508 -0.026 ----- -1.471 -2.562 -0.338 RESID 53 (G): 4.616 ----- ----- -1.966 ----- 0.593 RESID 54 (V): -2.069 -0.108 ----- -2.475 -0.651 -0.089 RESID 55 (E): -0.070 0.017 ----- -2.793 -3.575 -0.012 RESID 56 (V): 6.607 -0.145 ----- -0.916 -4.374 -0.332 RESID 57 (P): ----- -0.220 ----- -2.459 -0.607 ----- RESID 58 (G): -1.735 ----- ----- -1.873 ----- 0.502 RESID 59 (C): -2.742 -0.046 ----- -2.425 -4.092 -0.297 RESID 60 (G): 4.718 ----- ----- -3.305 ----- 1.426 RESID 61 (K): 1.170 -0.130 ----- -2.393 -0.401 1.037 RESID 62 (I): -0.760 -0.374 ----- -2.360 -2.174 -0.218 RESID 63 (F): 0.104 -0.099 ----- -2.541 -1.515 0.118 RESID 64 (V): 4.366 -0.596 ----- -1.345 -3.017 0.497 RESID 65 (E): 2.208 -0.420 ----- -2.653 -5.664 -0.111 RESID 66 (F): 5.395 -0.500 ----- -1.237 -3.409 0.188 RESID 67 (T): -3.456 -0.088 ----- -2.428 -2.532 0.317 RESID 68 (S): -2.222 -0.220 ----- -4.431 -2.660 -0.019 RESID 69 (V): -0.184 -0.546 ----- -3.658 -3.074 0.244 RESID 70 (F): 1.422 0.195 ----- -4.193 -2.318 -0.717 RESID 71 (D): 1.540 -0.262 ----- -2.793 -2.621 -0.247 RESID 72 (C): 0.105 -0.101 ----- -5.489 -1.362 -0.503 RESID 73 (Q): 0.613 0.192 ----- -2.300 -1.782 0.206 RESID 74 (K): 0.223 -0.513 ----- -1.533 -3.295 -0.121 RESID 75 (A): 2.621 -1.022 ----- -2.161 -1.206 -0.499 RESID 76 (M): -0.571 -0.431 ----- -0.643 -3.216 0.615 RESID 77 (Q): 0.475 -0.242 ----- -1.929 -2.966 -0.551 RESID 78 (G): -1.219 ----- ----- -2.690 ----- -0.037 RESID 79 (L): 0.171 -0.368 ----- -0.561 -1.757 0.688 RESID 80 (T): -2.661 -0.398 ----- -1.566 -1.526 -0.201 RESID 81 (G): -0.555 ----- ----- -1.899 ----- 0.198 RESID 82 (R): -1.011 -0.249 ----- -2.962 -3.071 -0.447 RESID 83 (K): 1.688 -0.176 ----- -2.582 -1.680 -0.541 RESID 84 (F): 0.729 -0.079 ----- -2.168 2.518 -0.592 RESID 85 (A): 5.763 -0.389 ----- -2.354 -5.232 0.735 RESID 86 (N): -2.582 -0.400 ----- -2.162 -4.825 -0.191 RESID 87 (R): 1.388 -0.024 ----- -2.554 -1.570 0.188 RESID 88 (V): 0.490 0.108 ----- -3.939 -2.419 -0.073 RESID 89 (V): -1.637 -0.180 ----- 0.458 -3.054 0.004 RESID 90 (V): 3.801 -0.199 ----- -1.349 0.486 0.024 RESID 91 (T): -4.533 0.671 ----- -4.952 -0.408 -0.156 RESID 92 (K): -6.449 -0.118 ----- -2.728 -2.798 -0.279 RESID 93 (Y): -0.598 0.536 ----- -2.563 -1.437 0.014 RESID 94 (C): -3.846 0.187 ----- -4.117 -3.177 0.251 RESID 95 (D): 6.565 -0.110 ----- -3.053 -2.104 0.315 RESID 96 (P): ----- ----- ----- ----- -2.537 ----- RESID 97 (D): -0.052 -0.148 ----- -2.391 -2.905 -0.272 RESID 98 (S): 3.063 -0.262 ----- -1.093 ----- -0.512 RESID 99 (Y): -0.852 -0.358 ----- -1.205 -1.879 0.251 RESID 100 (H): 1.980 -0.033 ----- -1.727 -3.992 0.532 RESID 101 (R): -1.408 -0.380 ----- -0.460 -3.935 -0.059 RESID 102 (R): -5.167 -1.383 ----- -2.133 -4.305 -1.203 RESID 103 (D): -0.361 -0.060 ----- -3.390 -1.758 0.345 RESID 104 (F): 0.121 -0.269 ----- -5.980 -2.574 0.047 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 96 Average Difference: -0.137 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 94 Average Difference: 0.213 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.798 ppm Count: 100 Average Difference: 2.441 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 2.791 ppm Count: 95 Average Difference: 2.504 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 96 Average Difference: -0.003 +/- 0.559 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.589 -2.132 RESID 3 (H): N 118.891 118.891 118.992 -0.101 RESID 3 (H): HA 4.833 4.833 4.624 0.209 RESID 3 (H): CA 50.518 50.518 54.282 -3.764 RESID 3 (H): CB 26.412 26.412 29.940 -3.528 RESID 3 (H): H 8.079 8.079 8.435 -0.356 RESID 4 (P): HA 2.016 2.016 3.295 -1.279 RESID 4 (P): CA 59.967 59.967 62.459 -2.491 RESID 4 (P): CB 29.938 29.938 32.307 -2.369 RESID 5 (T): N 113.236 113.236 112.986 0.250 RESID 5 (T): HA 4.430 4.430 4.469 -0.039 RESID 5 (T): CA 56.748 56.748 59.383 -2.635 RESID 5 (T): CB 69.859 69.859 71.762 -1.903 RESID 5 (T): H 6.242 6.242 7.431 -1.189 RESID 6 (E): N 114.417 114.417 119.630 -5.213 RESID 6 (E): HA 4.175 4.175 4.359 -0.184 RESID 6 (E): CA 55.424 55.424 59.057 -3.633 RESID 6 (E): CB 26.129 26.129 29.360 -3.231 RESID 6 (E): H 10.185 10.185 8.921 1.264 RESID 7 (V): N 119.290 119.290 113.549 5.741 RESID 7 (V): HA 5.038 5.038 4.061 0.977 RESID 7 (V): CA 58.276 58.276 60.453 -2.177 RESID 7 (V): CB 30.522 30.522 33.736 -3.214 RESID 7 (V): H 8.270 8.270 6.999 1.271 RESID 8 (L): N 130.138 130.138 120.266 9.872 RESID 8 (L): HA 4.641 4.641 4.863 -0.222 RESID 8 (L): CA 49.788 49.788 54.273 -4.485 RESID 8 (L): CB 43.885 43.885 47.052 -3.167 RESID 8 (L): H 9.316 9.316 8.960 0.356 RESID 9 (C): N 123.769 123.769 121.614 2.155 RESID 9 (C): HA 5.039 5.039 5.345 -0.306 RESID 9 (C): CA 53.248 53.248 56.250 -3.002 RESID 9 (C): CB 26.228 26.228 30.794 -4.566 RESID 9 (C): H 8.902 8.902 9.003 -0.101 RESID 10 (L): N 127.313 127.313 124.991 2.322 RESID 10 (L): HA 4.584 4.584 5.262 -0.678 RESID 10 (L): CA 51.368 51.368 53.082 -1.714 RESID 10 (L): CB 40.709 40.709 45.169 -4.460 RESID 10 (L): H 9.203 9.203 8.832 0.371 RESID 11 (M): N 124.158 124.158 118.236 5.922 RESID 11 (M): HA 4.481 4.481 4.819 -0.338 RESID 11 (M): CA 52.655 52.655 55.064 -2.409 RESID 11 (M): CB 33.156 33.156 36.708 -3.552 RESID 11 (M): H 9.161 9.161 8.329 0.832 RESID 12 (N): N 114.067 114.067 114.604 -0.537 RESID 12 (N): HA 4.281 4.281 4.292 -0.011 RESID 12 (N): CA 51.685 51.685 55.436 -3.751 RESID 12 (N): CB 35.314 35.314 37.368 -2.054 RESID 12 (N): H 8.842 8.842 9.077 -0.235 RESID 13 (M): N 118.202 118.202 117.544 0.658 RESID 13 (M): HA 3.952 3.952 4.334 -0.382 RESID 13 (M): CA 55.132 55.132 56.379 -1.246 RESID 13 (M): CB 31.944 31.944 33.248 -1.304 RESID 13 (M): H 8.519 8.519 8.171 0.348 RESID 14 (V): N 110.436 110.436 110.929 -0.493 RESID 14 (V): HA 4.452 4.452 4.478 -0.026 RESID 14 (V): CA 55.821 55.821 59.595 -3.774 RESID 14 (V): CB 32.754 32.754 34.598 -1.844 RESID 14 (V): H 6.949 6.949 7.594 -0.645 RESID 15 (L): N 123.248 123.248 120.055 3.193 RESID 15 (L): HA 4.779 4.779 4.896 -0.117 RESID 15 (L): CA 48.881 48.881 51.660 -2.779 RESID 15 (L): CB 39.500 39.500 42.452 -2.952 RESID 15 (L): H 8.346 8.346 8.436 -0.090 RESID 16 (P): HA 3.883 3.883 4.433 -0.550 RESID 16 (P): CA 56.106 56.106 64.297 -8.191 RESID 16 (P): CB 29.513 29.513 31.970 -2.457 RESID 17 (E): N 119.496 119.496 114.793 4.703 RESID 17 (E): HA 4.111 4.111 4.486 -0.375 RESID 17 (E): CA 54.495 54.495 56.219 -1.724 RESID 17 (E): CB 26.888 26.888 29.549 -2.661 RESID 17 (E): H 7.754 7.754 8.355 -0.601 RESID 18 (E): N 112.697 112.697 119.390 -6.693 RESID 18 (E): HA 3.978 3.978 4.639 -0.661 RESID 18 (E): CA 56.285 56.285 55.729 0.556 RESID 18 (E): CB 26.076 26.076 30.413 -4.337 RESID 18 (E): H 8.975 8.975 7.834 1.141 RESID 19 (L): N 113.096 113.096 121.045 -7.949 RESID 19 (L): HA 4.419 4.419 4.709 -0.290 RESID 19 (L): CA 50.949 50.949 54.526 -3.577 RESID 19 (L): CB 40.343 40.343 42.001 -1.658 RESID 19 (L): H 7.266 7.266 7.956 -0.690 RESID 20 (L): N 119.130 119.130 117.670 1.460 RESID 20 (L): HA 4.038 4.038 4.449 -0.411 RESID 20 (L): CA 54.002 54.002 55.136 -1.134 RESID 20 (L): CB 40.266 40.266 43.033 -2.767 RESID 20 (L): H 7.102 7.102 7.947 -0.845 RESID 21 (D): N 120.713 120.713 121.727 -1.014 RESID 21 (D): HA 4.607 4.607 4.628 -0.021 RESID 21 (D): CA 50.806 50.806 54.629 -3.823 RESID 21 (D): CB 40.567 40.567 40.970 -0.403 RESID 21 (D): H 8.071 8.071 8.065 0.006 RESID 22 (D): N 126.353 126.353 125.641 0.712 RESID 22 (D): HA 4.242 4.242 4.205 0.037 RESID 22 (D): CA 55.650 55.650 57.605 -1.955 RESID 22 (D): CB 38.083 38.083 40.981 -2.898 RESID 22 (D): H 8.835 8.835 8.489 0.346 RESID 23 (E): N 119.623 119.623 119.437 0.186 RESID 23 (E): HA 4.066 4.066 4.045 0.021 RESID 23 (E): CA 56.840 56.840 59.653 -2.813 RESID 23 (E): CB 26.412 26.412 29.464 -3.052 RESID 23 (E): H 8.177 8.177 8.474 -0.297 RESID 24 (E): N 121.959 121.959 119.773 2.186 RESID 24 (E): HA 3.996 3.996 4.071 -0.075 RESID 24 (E): CA 56.361 56.361 59.315 -2.954 RESID 24 (E): CB 26.457 26.457 29.340 -2.883 RESID 24 (E): H 8.218 8.218 8.398 -0.180 RESID 25 (Y): N 119.522 119.522 119.545 -0.023 RESID 25 (Y): HA 3.951 3.951 4.098 -0.147 RESID 25 (Y): CA 59.647 59.647 61.975 -2.329 RESID 25 (Y): CB 36.005 36.005 38.520 -2.515 RESID 25 (Y): H 8.694 8.694 8.100 0.594 RESID 26 (E): N 116.410 116.410 117.955 -1.545 RESID 26 (E): HA 3.702 3.702 4.088 -0.386 RESID 26 (E): CA 56.329 56.329 59.094 -2.765 RESID 26 (E): CB 26.178 26.178 29.876 -3.698 RESID 26 (E): H 7.852 7.852 8.086 -0.234 RESID 27 (E): N 118.895 118.895 119.770 -0.875 RESID 27 (E): HA 3.921 3.921 4.070 -0.149 RESID 27 (E): CA 56.445 56.445 58.848 -2.403 RESID 27 (E): CB 26.240 26.240 29.346 -3.106 RESID 27 (E): H 7.555 7.555 8.055 -0.500 RESID 28 (I): N 121.720 121.720 120.159 1.561 RESID 28 (I): HA 3.642 3.642 3.670 -0.028 RESID 28 (I): CA 62.355 62.355 65.274 -2.919 RESID 28 (I): CB 35.066 35.066 37.790 -2.724 RESID 28 (I): H 7.918 7.918 8.255 -0.337 RESID 29 (V): N 119.336 119.336 117.721 1.615 RESID 29 (V): HA 3.035 3.035 3.605 -0.570 RESID 29 (V): CA 64.607 64.607 66.234 -1.627 RESID 29 (V): CB 29.064 29.064 30.821 -1.757 RESID 29 (V): H 7.832 7.832 7.547 0.285 RESID 30 (E): N 116.291 116.291 119.210 -2.919 RESID 30 (E): HA 3.877 3.877 4.167 -0.290 RESID 30 (E): CA 56.061 56.061 58.928 -2.867 RESID 30 (E): CB 26.111 26.111 29.452 -3.341 RESID 30 (E): H 7.405 7.405 7.640 -0.235 RESID 31 (D): N 120.811 120.811 121.330 -0.519 RESID 31 (D): HA 4.374 4.374 4.442 -0.068 RESID 31 (D): CA 54.532 54.532 57.285 -2.753 RESID 31 (D): CB 37.285 37.285 41.343 -4.058 RESID 31 (D): H 8.471 8.471 7.749 0.722 RESID 32 (V): N 121.006 121.006 119.773 1.233 RESID 32 (V): HA 3.411 3.411 3.604 -0.193 RESID 32 (V): CA 64.215 64.215 65.177 -0.962 RESID 32 (V): CB 28.545 28.545 31.531 -2.986 RESID 32 (V): H 8.655 8.655 8.364 0.291 RESID 33 (R): N 122.143 122.143 120.378 1.765 RESID 33 (R): HA 3.493 3.493 3.919 -0.426 RESID 33 (R): CA 58.431 58.431 59.550 -1.119 RESID 33 (R): CB 27.232 27.232 29.715 -2.483 RESID 33 (R): H 8.507 8.507 7.463 1.044 RESID 34 (D): N 120.971 120.971 118.217 2.754 RESID 34 (D): HA 4.256 4.256 4.339 -0.083 RESID 34 (D): CA 55.100 55.100 57.408 -2.308 RESID 34 (D): CB 38.076 38.076 40.779 -2.703 RESID 34 (D): H 8.633 8.633 7.659 0.974 RESID 35 (E): N 119.918 119.918 118.675 1.243 RESID 35 (E): HA 4.064 4.064 4.136 -0.072 RESID 35 (E): CA 56.431 56.431 59.004 -2.573 RESID 35 (E): CB 26.860 26.860 29.346 -2.486 RESID 35 (E): H 8.184 8.184 7.970 0.214 RESID 36 (C): N 114.288 114.288 118.263 -3.975 RESID 36 (C): HA 4.374 4.374 4.690 -0.316 RESID 36 (C): CA 62.543 62.543 61.626 0.917 RESID 36 (C): CB 24.910 24.910 29.015 -4.105 RESID 36 (C): H 8.584 8.584 7.774 0.810 RESID 37 (S): N 114.987 114.987 117.315 -2.328 RESID 37 (S): HA 5.135 5.135 4.351 0.784 RESID 37 (S): CA 58.124 58.124 61.367 -3.243 RESID 37 (S): CB 60.481 60.481 62.528 -2.047 RESID 37 (S): H 8.164 8.164 8.018 0.146 RESID 38 (K): N 119.574 119.574 121.122 -1.548 RESID 38 (K): HA 3.804 3.804 4.001 -0.197 RESID 38 (K): CA 55.490 55.490 58.873 -3.382 RESID 38 (K): CB 29.371 29.371 32.393 -3.022 RESID 38 (K): H 7.111 7.111 7.742 -0.631 RESID 39 (Y): N 116.372 116.372 116.125 0.247 RESID 39 (Y): HA 4.304 4.304 4.607 -0.303 RESID 39 (Y): CA 55.924 55.924 58.159 -2.235 RESID 39 (Y): CB 37.122 37.122 39.457 -2.335 RESID 39 (Y): H 7.576 7.576 8.101 -0.525 RESID 40 (G): N 103.718 103.718 105.692 -1.974 RESID 40 (G): CA 42.186 42.186 45.030 -2.844 RESID 40 (G): H 7.380 7.380 7.703 -0.323 RESID 41 (L): N 118.877 118.877 122.613 -3.736 RESID 41 (L): HA 4.332 4.332 4.552 -0.220 RESID 41 (L): CA 53.070 53.070 53.309 -0.239 RESID 41 (L): CB 39.959 39.959 42.452 -2.493 RESID 41 (L): H 8.260 8.260 8.212 0.048 RESID 42 (V): N 127.032 127.032 127.230 -0.198 RESID 42 (V): HA 3.507 3.507 3.625 -0.118 RESID 42 (V): CA 59.948 59.948 63.006 -3.058 RESID 42 (V): CB 30.002 30.002 31.284 -1.282 RESID 42 (V): H 8.598 8.598 8.384 0.214 RESID 43 (K): N 130.977 130.977 128.832 2.145 RESID 43 (K): HA 4.126 4.126 4.117 0.009 RESID 43 (K): CA 55.022 55.022 58.451 -3.429 RESID 43 (K): CB 32.093 32.093 33.237 -1.144 RESID 43 (K): H 9.307 9.307 8.773 0.534 RESID 44 (S): N 110.453 110.453 108.802 1.651 RESID 44 (S): HA 4.492 4.492 4.774 -0.282 RESID 44 (S): CA 55.890 55.890 57.781 -1.891 RESID 44 (S): CB 62.940 62.940 65.928 -2.989 RESID 44 (S): H 7.938 7.938 7.990 -0.052 RESID 45 (I): N 118.542 118.542 119.225 -0.683 RESID 45 (I): HA 5.050 5.050 4.994 0.056 RESID 45 (I): CA 57.531 57.531 60.550 -3.019 RESID 45 (I): CB 40.320 40.320 42.254 -1.933 RESID 45 (I): H 8.136 8.136 8.485 -0.349 RESID 46 (E): N 125.456 125.456 124.498 0.958 RESID 46 (E): HA 4.700 4.700 4.724 -0.024 RESID 46 (E): CA 52.467 52.467 54.497 -2.030 RESID 46 (E): CB 30.763 30.763 32.898 -2.135 RESID 46 (E): H 9.364 9.364 9.144 0.220 RESID 47 (I): N 122.471 122.471 126.129 -3.658 RESID 47 (I): HA 4.705 4.705 4.703 0.002 RESID 47 (I): CA 56.335 56.335 58.573 -2.238 RESID 47 (I): CB 36.788 36.788 39.113 -2.325 RESID 47 (I): H 8.672 8.672 8.685 -0.013 RESID 48 (P): CB 29.876 29.876 32.243 -2.367 RESID 49 (R): N 120.907 120.907 123.047 -2.140 RESID 49 (R): HA 4.707 4.707 4.602 0.105 RESID 49 (R): CB 29.928 29.928 29.805 0.123 RESID 49 (R): H 7.944 7.944 8.393 -0.449 RESID 50 (P): HA 4.392 4.392 4.378 0.014 RESID 50 (P): CA 60.628 60.628 62.705 -2.077 RESID 50 (P): CB 29.626 29.626 32.412 -2.786 RESID 51 (V): N 121.425 121.425 121.887 -0.462 RESID 51 (V): HA 3.987 3.987 4.216 -0.229 RESID 51 (V): CA 58.857 58.857 60.877 -2.020 RESID 51 (V): CB 32.238 32.238 31.763 0.475 RESID 51 (V): H 7.992 7.992 8.267 -0.275 RESID 52 (D): N 127.160 127.160 129.587 -2.427 RESID 52 (D): HA 4.237 4.237 4.310 -0.073 RESID 52 (D): CA 53.288 53.288 55.043 -1.755 RESID 52 (D): CB 37.950 37.950 40.460 -2.510 RESID 52 (D): H 8.746 8.746 9.160 -0.414 RESID 53 (G): N 108.483 108.483 104.637 3.846 RESID 53 (G): CA 42.974 42.974 45.144 -2.170 RESID 53 (G): H 8.589 8.589 8.598 -0.009 RESID 54 (V): N 120.874 120.874 122.771 -1.897 RESID 54 (V): HA 4.159 4.159 4.266 -0.107 RESID 54 (V): CA 58.489 58.489 60.824 -2.335 RESID 54 (V): CB 32.033 32.033 33.316 -1.283 RESID 54 (V): H 7.804 7.804 7.589 0.215 RESID 55 (E): N 126.140 126.140 125.859 0.281 RESID 55 (E): HA 4.173 4.173 4.129 0.044 RESID 55 (E): CA 53.696 53.696 56.752 -3.057 RESID 55 (E): CB 26.760 26.760 30.361 -3.601 RESID 55 (E): H 8.578 8.578 8.570 0.008 RESID 56 (V): N 124.648 124.648 118.364 6.284 RESID 56 (V): HA 4.355 4.355 4.582 -0.227 RESID 56 (V): CA 57.070 57.070 58.081 -1.011 RESID 56 (V): CB 29.806 29.806 34.289 -4.483 RESID 56 (V): H 7.661 7.661 8.099 -0.438 RESID 57 (P): HA 4.117 4.117 4.562 -0.445 RESID 57 (P): CA 61.241 61.241 63.785 -2.544 RESID 57 (P): CB 29.245 29.245 29.997 -0.752 RESID 58 (G): N 109.755 109.755 111.916 -2.161 RESID 58 (G): CA 42.847 42.847 45.007 -2.160 RESID 58 (G): H 8.577 8.577 8.306 0.271 RESID 59 (C): N 118.400 118.400 121.797 -3.397 RESID 59 (C): HA 4.055 4.055 4.642 -0.587 RESID 59 (C): CA 59.324 59.324 60.851 -1.527 RESID 59 (C): CB 24.178 24.178 28.133 -3.954 RESID 59 (C): H 7.631 7.631 8.243 -0.612 RESID 60 (G): N 119.002 119.002 116.198 2.804 RESID 60 (G): CA 42.139 42.139 45.721 -3.582 RESID 60 (G): H 10.447 10.447 8.726 1.722 RESID 61 (K): N 122.250 122.250 118.975 3.275 RESID 61 (K): HA 4.331 4.331 4.939 -0.608 RESID 61 (K): CA 52.944 52.944 54.566 -1.623 RESID 61 (K): CB 33.173 33.173 34.724 -1.550 RESID 61 (K): H 8.233 8.233 7.395 0.838 RESID 62 (I): N 118.312 118.312 118.920 -0.608 RESID 62 (I): HA 4.296 4.296 4.539 -0.243 RESID 62 (I): CA 57.386 57.386 59.526 -2.140 RESID 62 (I): CB 39.003 39.003 42.007 -3.004 RESID 62 (I): H 7.272 7.272 8.114 -0.842 RESID 63 (F): N 125.445 125.445 122.589 2.856 RESID 63 (F): HA 5.300 5.300 5.496 -0.196 RESID 63 (F): CA 53.494 53.494 56.189 -2.695 RESID 63 (F): CB 39.791 39.791 42.101 -2.310 RESID 63 (F): H 8.876 8.876 8.873 0.003 RESID 64 (V): N 122.504 122.504 120.324 2.180 RESID 64 (V): HA 4.320 4.320 4.922 -0.602 RESID 64 (V): CA 58.528 58.528 61.320 -2.792 RESID 64 (V): CB 32.571 32.571 36.779 -4.207 RESID 64 (V): H 9.161 9.161 9.385 -0.224 RESID 65 (E): N 127.687 127.687 122.304 5.383 RESID 65 (E): HA 4.677 4.677 4.591 0.086 RESID 65 (E): CA 51.445 51.445 54.493 -3.048 RESID 65 (E): CB 28.559 28.559 33.208 -4.649 RESID 65 (E): H 8.601 8.601 9.075 -0.474 RESID 66 (F): N 126.672 126.672 123.268 3.404 RESID 66 (F): HA 5.093 5.093 5.431 -0.338 RESID 66 (F): CA 55.185 55.185 55.498 -0.313 RESID 66 (F): CB 39.141 39.141 42.164 -3.023 RESID 66 (F): H 9.352 9.352 9.074 0.278 RESID 67 (T): N 109.616 109.616 115.413 -5.797 RESID 67 (T): HA 4.248 4.248 4.421 -0.173 RESID 67 (T): CA 60.963 60.963 62.119 -1.156 RESID 67 (T): CB 66.974 66.974 68.466 -1.492 RESID 67 (T): H 9.072 9.072 8.384 0.688 RESID 68 (S): N 111.776 111.776 113.511 -1.735 RESID 68 (S): HA 4.922 4.922 5.141 -0.219 RESID 68 (S): CA 53.411 53.411 57.328 -3.917 RESID 68 (S): CB 63.507 63.507 65.940 -2.433 RESID 68 (S): H 7.511 7.511 7.617 -0.106 RESID 69 (V): N 123.476 123.476 121.975 1.501 RESID 69 (V): HA 3.405 3.405 3.933 -0.528 RESID 69 (V): CA 62.588 62.588 65.376 -2.788 RESID 69 (V): CB 28.878 28.878 31.291 -2.413 RESID 69 (V): H 8.854 8.854 9.313 -0.459 RESID 70 (F): N 119.530 119.530 117.596 1.934 RESID 70 (F): HA 4.229 4.229 4.262 -0.033 RESID 70 (F): CA 57.902 57.902 61.522 -3.620 RESID 70 (F): CB 36.263 36.263 38.862 -2.599 RESID 70 (F): H 7.673 7.673 8.599 -0.926 RESID 71 (D): N 120.024 120.024 119.307 0.717 RESID 71 (D): HA 4.176 4.176 4.869 -0.693 RESID 71 (D): CA 54.306 54.306 56.283 -1.977 RESID 71 (D): CB 37.867 37.867 42.497 -4.630 RESID 71 (D): H 7.585 7.585 7.942 -0.357 RESID 72 (C): N 119.689 119.689 120.971 -1.282 RESID 72 (C): HA 2.796 2.796 3.358 -0.562 RESID 72 (C): CA 57.147 57.147 63.427 -6.280 RESID 72 (C): CB 25.349 25.349 27.431 -2.082 RESID 72 (C): H 7.087 7.087 8.280 -1.193 RESID 73 (Q): N 117.350 117.350 117.625 -0.275 RESID 73 (Q): HA 4.406 4.406 4.108 0.298 RESID 73 (Q): CA 56.361 56.361 58.775 -2.414 RESID 73 (Q): CB 26.883 26.883 28.484 -1.601 RESID 73 (Q): H 8.478 8.478 8.486 -0.008 RESID 74 (K): N 119.692 119.692 119.754 -0.062 RESID 74 (K): HA 3.774 3.774 4.270 -0.496 RESID 74 (K): CA 56.827 56.827 58.513 -1.686 RESID 74 (K): CB 29.502 29.502 32.759 -3.257 RESID 74 (K): H 7.468 7.468 7.926 -0.458 RESID 75 (A): N 124.287 124.287 123.169 1.118 RESID 75 (A): HA 2.595 2.595 3.664 -1.069 RESID 75 (A): CA 51.696 51.696 55.042 -3.346 RESID 75 (A): CB 17.091 17.091 18.194 -1.103 RESID 75 (A): H 7.549 7.549 7.911 -0.362 RESID 76 (M): N 118.919 118.919 118.832 0.087 RESID 76 (M): HA 3.490 3.490 3.808 -0.318 RESID 76 (M): CA 56.956 56.956 58.043 -1.087 RESID 76 (M): CB 28.966 28.966 32.007 -3.041 RESID 76 (M): H 8.700 8.700 8.327 0.373 RESID 77 (Q): N 118.282 118.282 116.516 1.766 RESID 77 (Q): HA 3.856 3.856 4.174 -0.318 RESID 77 (Q): CA 55.700 55.700 57.273 -1.573 RESID 77 (Q): CB 25.781 25.781 28.857 -3.076 RESID 77 (Q): H 7.798 7.798 8.274 -0.476 RESID 78 (G): N 106.137 106.137 107.464 -1.327 RESID 78 (G): CA 43.748 43.748 46.385 -2.637 RESID 78 (G): H 7.797 7.797 8.078 -0.281 RESID 79 (L): N 118.753 118.753 118.014 0.739 RESID 79 (L): HA 4.190 4.190 4.562 -0.372 RESID 79 (L): CA 53.263 53.263 53.184 0.079 RESID 79 (L): CB 40.914 40.914 42.224 -1.310 RESID 79 (L): H 8.039 8.039 7.534 0.505 RESID 80 (T): N 114.360 114.360 117.119 -2.759 RESID 80 (T): HA 3.550 3.550 3.916 -0.366 RESID 80 (T): CA 63.539 63.539 64.997 -1.458 RESID 80 (T): CB 66.102 66.102 67.768 -1.666 RESID 80 (T): H 7.177 7.177 7.345 -0.168 RESID 81 (G): N 115.554 115.554 115.119 0.435 RESID 81 (G): CA 42.993 42.993 44.967 -1.974 RESID 81 (G): H 8.680 8.680 8.053 0.627 RESID 82 (R): N 120.945 120.945 121.350 -0.405 RESID 82 (R): HA 4.093 4.093 4.474 -0.381 RESID 82 (R): CA 53.446 53.446 55.484 -2.038 RESID 82 (R): CB 28.148 28.148 31.226 -3.078 RESID 82 (R): H 7.520 7.520 7.759 -0.239 RESID 83 (K): N 121.584 121.584 118.673 2.911 RESID 83 (K): HA 5.008 5.008 4.944 0.064 RESID 83 (K): CA 52.722 52.722 55.363 -2.641 RESID 83 (K): CB 31.590 31.590 33.317 -1.727 RESID 83 (K): H 8.165 8.165 8.592 -0.427 RESID 84 (F): N 125.104 125.104 123.082 2.022 RESID 84 (F): HA 4.437 4.437 4.635 -0.198 RESID 84 (F): CA 54.773 54.773 58.147 -3.374 RESID 84 (F): CB 39.087 39.087 38.673 0.414 RESID 84 (F): H 8.656 8.656 9.006 -0.350 RESID 85 (A): N 127.849 127.849 120.889 6.960 RESID 85 (A): HA 3.768 3.768 4.112 -0.344 RESID 85 (A): CA 51.048 51.048 52.739 -1.691 RESID 85 (A): CB 14.121 14.121 19.326 -5.205 RESID 85 (A): H 8.831 8.831 7.678 1.153 RESID 86 (N): N 113.065 113.065 117.543 -4.478 RESID 86 (N): HA 4.359 4.359 4.810 -0.451 RESID 86 (N): CA 51.409 51.409 53.211 -1.802 RESID 86 (N): CB 35.722 35.722 40.636 -4.914 RESID 86 (N): H 8.406 8.406 8.610 -0.204 RESID 87 (R): N 121.167 121.167 119.284 1.883 RESID 87 (R): HA 4.521 4.521 4.586 -0.065 RESID 87 (R): CA 52.786 52.786 55.046 -2.260 RESID 87 (R): CB 29.880 29.880 32.014 -2.134 RESID 87 (R): H 8.250 8.250 7.741 0.509 RESID 88 (V): N 121.437 121.437 118.587 2.850 RESID 88 (V): HA 4.274 4.274 4.493 -0.219 RESID 88 (V): CA 59.281 59.281 62.018 -2.737 RESID 88 (V): CB 30.290 30.290 32.519 -2.229 RESID 88 (V): H 8.279 8.279 8.242 0.037 RESID 89 (V): N 127.754 127.754 120.978 6.776 RESID 89 (V): HA 4.112 4.112 4.442 -0.330 RESID 89 (V): CA 61.131 61.131 60.781 0.350 RESID 89 (V): CB 30.108 30.108 35.950 -5.841 RESID 89 (V): H 8.601 8.601 8.120 0.481 RESID 90 (V): N 127.874 127.874 126.534 1.340 RESID 90 (V): HA 4.321 4.321 4.321 0.000 RESID 90 (V): CA 58.489 58.489 60.401 -1.912 RESID 90 (V): CB 32.346 32.346 33.954 -1.608 RESID 90 (V): H 7.866 7.866 8.063 -0.197 RESID 91 (T): N 114.187 114.187 120.128 -5.941 RESID 91 (T): HA 5.528 5.528 4.745 0.783 RESID 91 (T): CA 56.193 56.193 60.926 -4.733 RESID 91 (T): CB 69.553 69.553 69.781 -0.228 RESID 91 (T): H 8.119 8.119 8.220 -0.101 RESID 92 (K): N 116.111 116.111 121.755 -5.644 RESID 92 (K): HA 4.346 4.346 4.428 -0.082 RESID 92 (K): CA 52.654 52.654 54.751 -2.097 RESID 92 (K): CB 33.887 33.887 36.508 -2.620 RESID 92 (K): H 8.199 8.199 8.802 -0.603 RESID 93 (Y): N 121.017 121.017 119.786 1.231 RESID 93 (Y): HA 4.960 4.960 4.372 0.588 RESID 93 (Y): CA 56.410 56.410 59.594 -3.184 RESID 93 (Y): CB 36.540 36.540 38.818 -2.278 RESID 93 (Y): H 8.450 8.450 8.373 0.077 RESID 94 (C): N 119.566 119.566 117.744 1.822 RESID 94 (C): HA 4.812 4.812 4.750 0.062 RESID 94 (C): CA 54.001 54.001 56.956 -2.955 RESID 94 (C): CB 27.586 27.586 31.818 -4.232 RESID 94 (C): H 8.614 8.614 8.670 -0.056 RESID 95 (D): N 128.707 128.707 120.294 8.413 RESID 95 (D): HA 4.837 4.837 5.000 -0.163 RESID 95 (D): CA 50.010 50.010 52.433 -2.423 RESID 95 (D): CB 39.716 39.716 42.981 -3.265 RESID 95 (D): H 8.969 8.969 8.765 0.204 RESID 96 (P): CB 29.735 29.735 32.270 -2.535 RESID 97 (D): N 118.102 118.102 118.306 -0.204 RESID 97 (D): HA 4.429 4.429 4.526 -0.097 RESID 97 (D): CA 55.041 55.041 57.247 -2.206 RESID 97 (D): CB 37.759 37.759 40.138 -2.378 RESID 97 (D): H 8.189 8.189 8.632 -0.443 RESID 98 (S): N 116.394 116.394 113.395 2.999 RESID 98 (S): HA 3.961 3.961 4.236 -0.275 RESID 98 (S): CA 59.519 59.519 60.829 -1.310 RESID 98 (S): H 7.792 7.792 8.294 -0.502 RESID 99 (Y): N 121.890 121.890 122.612 -0.722 RESID 99 (Y): HA 3.742 3.742 4.205 -0.463 RESID 99 (Y): CA 58.797 58.797 61.055 -2.258 RESID 99 (Y): CB 36.175 36.175 38.527 -2.352 RESID 99 (Y): H 7.625 7.625 7.381 0.244 RESID 100 (H): N 118.065 118.065 115.308 2.757 RESID 100 (H): HA 4.130 4.130 4.561 -0.431 RESID 100 (H): CA 55.608 55.608 57.318 -1.710 RESID 100 (H): CB 25.794 25.794 29.978 -4.184 RESID 100 (H): H 8.425 8.425 7.934 0.491 RESID 101 (R): N 116.756 116.756 119.416 -2.660 RESID 101 (R): HA 4.101 4.101 4.539 -0.438 RESID 101 (R): CA 53.641 53.641 54.366 -0.725 RESID 101 (R): CB 28.109 28.109 31.599 -3.490 RESID 101 (R): H 7.406 7.406 7.477 -0.071 RESID 102 (R): N 115.254 115.254 121.134 -5.880 RESID 102 (R): HA 2.300 2.300 3.629 -1.329 RESID 102 (R): CA 53.586 53.586 55.270 -1.684 RESID 102 (R): CB 25.084 25.084 29.513 -4.429 RESID 102 (R): H 7.297 7.297 8.459 -1.162 RESID 103 (D): N 119.588 119.588 123.556 -3.968 RESID 103 (D): HA 4.346 4.346 4.317 0.029 RESID 103 (D): CA 49.581 49.581 53.787 -4.206 RESID 103 (D): CB 37.749 37.749 42.394 -4.645 RESID 103 (D): H 7.467 7.467 6.859 0.608 RESID 104 (F): N 120.438 120.438 121.854 -1.416 RESID 104 (F): HA 4.340 4.340 4.758 -0.418 RESID 104 (F): CA 52.701 52.701 56.651 -3.950 RESID 104 (F): CB 36.842 36.842 40.862 -4.020 RESID 104 (F): H 7.138 7.138 7.452 -0.314 N HA C CA CB H RESID 3 (H): -0.101 0.209 ----- -3.764 -3.528 -0.356 RESID 4 (P): ----- -1.279 ----- -2.491 -2.369 ----- RESID 5 (T): 0.250 -0.039 ----- -2.635 -1.903 -1.189 RESID 6 (E): -5.213 -0.184 ----- -3.633 -3.231 1.264 RESID 7 (V): 5.741 0.977 ----- -2.177 -3.214 1.271 RESID 8 (L): 9.872 -0.222 ----- -4.485 -3.167 0.356 RESID 9 (C): 2.155 -0.306 ----- -3.002 -4.566 -0.101 RESID 10 (L): 2.322 -0.678 ----- -1.714 -4.460 0.371 RESID 11 (M): 5.922 -0.338 ----- -2.409 -3.552 0.832 RESID 12 (N): -0.537 -0.011 ----- -3.751 -2.054 -0.235 RESID 13 (M): 0.658 -0.382 ----- -1.246 -1.304 0.348 RESID 14 (V): -0.493 -0.026 ----- -3.774 -1.844 -0.645 RESID 15 (L): 3.193 -0.117 ----- -2.779 -2.952 -0.090 RESID 16 (P): ----- -0.550 ----- -8.191 -2.457 ----- RESID 17 (E): 4.703 -0.375 ----- -1.724 -2.661 -0.601 RESID 18 (E): -6.693 -0.661 ----- 0.556 -4.337 1.141 RESID 19 (L): -7.949 -0.290 ----- -3.577 -1.658 -0.690 RESID 20 (L): 1.460 -0.411 ----- -1.134 -2.767 -0.845 RESID 21 (D): -1.014 -0.021 ----- -3.823 -0.403 0.006 RESID 22 (D): 0.712 0.037 ----- -1.955 -2.898 0.346 RESID 23 (E): 0.186 0.021 ----- -2.813 -3.052 -0.297 RESID 24 (E): 2.186 -0.075 ----- -2.954 -2.883 -0.180 RESID 25 (Y): -0.023 -0.147 ----- -2.329 -2.515 0.594 RESID 26 (E): -1.545 -0.386 ----- -2.765 -3.698 -0.234 RESID 27 (E): -0.875 -0.149 ----- -2.403 -3.106 -0.500 RESID 28 (I): 1.561 -0.028 ----- -2.919 -2.724 -0.337 RESID 29 (V): 1.615 -0.570 ----- -1.627 -1.757 0.285 RESID 30 (E): -2.919 -0.290 ----- -2.867 -3.341 -0.235 RESID 31 (D): -0.519 -0.068 ----- -2.753 -4.058 0.722 RESID 32 (V): 1.233 -0.193 ----- -0.962 -2.986 0.291 RESID 33 (R): 1.765 -0.426 ----- -1.119 -2.483 1.044 RESID 34 (D): 2.754 -0.083 ----- -2.308 -2.703 0.974 RESID 35 (E): 1.243 -0.072 ----- -2.573 -2.486 0.214 RESID 36 (C): -3.975 -0.316 ----- 0.917 -4.105 0.810 RESID 37 (S): -2.328 0.784 ----- -3.243 -2.047 0.146 RESID 38 (K): -1.548 -0.197 ----- -3.382 -3.022 -0.631 RESID 39 (Y): 0.247 -0.303 ----- -2.235 -2.335 -0.525 RESID 40 (G): -1.974 ----- ----- -2.844 ----- -0.323 RESID 41 (L): -3.736 -0.220 ----- -0.239 -2.493 0.048 RESID 42 (V): -0.198 -0.118 ----- -3.058 -1.282 0.214 RESID 43 (K): 2.145 0.009 ----- -3.429 -1.144 0.534 RESID 44 (S): 1.651 -0.282 ----- -1.891 -2.989 -0.052 RESID 45 (I): -0.683 0.056 ----- -3.019 -1.933 -0.349 RESID 46 (E): 0.958 -0.024 ----- -2.030 -2.135 0.220 RESID 47 (I): -3.658 0.002 ----- -2.238 -2.325 -0.013 RESID 48 (P): ----- ----- ----- ----- -2.367 ----- RESID 49 (R): -2.140 0.105 ----- ----- 0.123 -0.449 RESID 50 (P): ----- 0.014 ----- -2.077 -2.786 ----- RESID 51 (V): -0.462 -0.229 ----- -2.020 0.475 -0.275 RESID 52 (D): -2.427 -0.073 ----- -1.755 -2.510 -0.414 RESID 53 (G): 3.846 ----- ----- -2.170 ----- -0.009 RESID 54 (V): -1.897 -0.107 ----- -2.335 -1.283 0.215 RESID 55 (E): 0.281 0.044 ----- -3.057 -3.601 0.008 RESID 56 (V): 6.284 -0.227 ----- -1.011 -4.483 -0.438 RESID 57 (P): ----- -0.445 ----- -2.544 -0.752 ----- RESID 58 (G): -2.161 ----- ----- -2.160 ----- 0.271 RESID 59 (C): -3.397 -0.587 ----- -1.527 -3.954 -0.612 RESID 60 (G): 2.804 ----- ----- -3.582 ----- 1.722 RESID 61 (K): 3.275 -0.608 ----- -1.623 -1.550 0.838 RESID 62 (I): -0.608 -0.243 ----- -2.140 -3.004 -0.842 RESID 63 (F): 2.856 -0.196 ----- -2.695 -2.310 0.003 RESID 64 (V): 2.180 -0.602 ----- -2.792 -4.207 -0.224 RESID 65 (E): 5.383 0.086 ----- -3.048 -4.649 -0.474 RESID 66 (F): 3.404 -0.338 ----- -0.313 -3.023 0.278 RESID 67 (T): -5.797 -0.173 ----- -1.156 -1.492 0.688 RESID 68 (S): -1.735 -0.219 ----- -3.917 -2.433 -0.106 RESID 69 (V): 1.501 -0.528 ----- -2.788 -2.413 -0.459 RESID 70 (F): 1.934 -0.033 ----- -3.620 -2.599 -0.926 RESID 71 (D): 0.717 -0.693 ----- -1.977 -4.630 -0.357 RESID 72 (C): -1.282 -0.562 ----- -6.280 -2.082 -1.193 RESID 73 (Q): -0.275 0.298 ----- -2.414 -1.601 -0.008 RESID 74 (K): -0.062 -0.496 ----- -1.686 -3.257 -0.458 RESID 75 (A): 1.118 -1.069 ----- -3.346 -1.103 -0.362 RESID 76 (M): 0.087 -0.318 ----- -1.087 -3.041 0.373 RESID 77 (Q): 1.766 -0.318 ----- -1.573 -3.076 -0.476 RESID 78 (G): -1.327 ----- ----- -2.637 ----- -0.281 RESID 79 (L): 0.739 -0.372 ----- 0.079 -1.310 0.505 RESID 80 (T): -2.759 -0.366 ----- -1.458 -1.666 -0.168 RESID 81 (G): 0.435 ----- ----- -1.974 ----- 0.627 RESID 82 (R): -0.405 -0.381 ----- -2.038 -3.078 -0.239 RESID 83 (K): 2.911 0.064 ----- -2.641 -1.727 -0.427 RESID 84 (F): 2.022 -0.198 ----- -3.374 0.414 -0.350 RESID 85 (A): 6.960 -0.344 ----- -1.691 -5.205 1.153 RESID 86 (N): -4.478 -0.451 ----- -1.802 -4.914 -0.204 RESID 87 (R): 1.883 -0.065 ----- -2.260 -2.134 0.509 RESID 88 (V): 2.850 -0.219 ----- -2.737 -2.229 0.037 RESID 89 (V): 6.776 -0.330 ----- 0.350 -5.841 0.481 RESID 90 (V): 1.340 0.000 ----- -1.912 -1.608 -0.197 RESID 91 (T): -5.941 0.783 ----- -4.733 -0.228 -0.101 RESID 92 (K): -5.644 -0.082 ----- -2.097 -2.620 -0.603 RESID 93 (Y): 1.231 0.588 ----- -3.184 -2.278 0.077 RESID 94 (C): 1.822 0.062 ----- -2.955 -4.232 -0.056 RESID 95 (D): 8.413 -0.163 ----- -2.423 -3.265 0.204 RESID 96 (P): ----- ----- ----- ----- -2.535 ----- RESID 97 (D): -0.204 -0.097 ----- -2.206 -2.378 -0.443 RESID 98 (S): 2.999 -0.275 ----- -1.310 ----- -0.502 RESID 99 (Y): -0.722 -0.463 ----- -2.258 -2.352 0.244 RESID 100 (H): 2.757 -0.431 ----- -1.710 -4.184 0.491 RESID 101 (R): -2.660 -0.438 ----- -0.725 -3.490 -0.071 RESID 102 (R): -5.880 -1.329 ----- -1.684 -4.429 -1.162 RESID 103 (D): -3.968 0.029 ----- -4.206 -4.645 0.608 RESID 104 (F): -1.416 -0.418 ----- -3.950 -4.020 -0.314 DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 96 Average Difference: -0.328 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 94 Average Difference: 0.214 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.718 ppm Count: 100 Average Difference: 2.411 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 2.959 ppm Count: 95 Average Difference: 2.700 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 96 Average Difference: 0.003 +/- 0.568 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 45.347 -2.890 RESID 3 (H): N 118.891 118.891 118.910 -0.019 RESID 3 (H): HA 4.833 4.833 4.918 -0.085 RESID 3 (H): CA 50.518 50.518 53.350 -2.832 RESID 3 (H): CB 26.412 26.412 29.974 -3.562 RESID 3 (H): H 8.079 8.079 7.819 0.260 RESID 4 (P): HA 2.016 2.016 3.976 -1.960 RESID 4 (P): CA 59.967 59.967 62.606 -2.639 RESID 4 (P): CB 29.938 29.938 32.445 -2.507 RESID 5 (T): N 113.236 113.236 113.960 -0.724 RESID 5 (T): HA 4.430 4.430 4.510 -0.080 RESID 5 (T): CA 56.748 56.748 59.422 -2.674 RESID 5 (T): CB 69.859 69.859 72.091 -2.232 RESID 5 (T): H 6.242 6.242 7.547 -1.305 RESID 6 (E): N 114.417 114.417 117.527 -3.110 RESID 6 (E): HA 4.175 4.175 4.256 -0.081 RESID 6 (E): CA 55.424 55.424 56.987 -1.563 RESID 6 (E): CB 26.129 26.129 29.193 -3.064 RESID 6 (E): H 10.185 10.185 8.511 1.674 RESID 7 (V): N 119.290 119.290 121.106 -1.816 RESID 7 (V): HA 5.038 5.038 4.645 0.393 RESID 7 (V): CA 58.276 58.276 61.319 -3.043 RESID 7 (V): CB 30.522 30.522 31.584 -1.062 RESID 7 (V): H 8.270 8.270 7.778 0.492 RESID 8 (L): N 130.138 130.138 128.595 1.543 RESID 8 (L): HA 4.641 4.641 4.790 -0.149 RESID 8 (L): CA 49.788 49.788 53.580 -3.792 RESID 8 (L): CB 43.885 43.885 45.838 -1.953 RESID 8 (L): H 9.316 9.316 9.142 0.174 RESID 9 (C): N 123.769 123.769 122.635 1.134 RESID 9 (C): HA 5.039 5.039 5.102 -0.063 RESID 9 (C): CA 53.248 53.248 56.865 -3.617 RESID 9 (C): CB 26.228 26.228 29.846 -3.618 RESID 9 (C): H 8.902 8.902 9.083 -0.181 RESID 10 (L): N 127.313 127.313 127.478 -0.165 RESID 10 (L): HA 4.584 4.584 5.169 -0.585 RESID 10 (L): CA 51.368 51.368 53.459 -2.091 RESID 10 (L): CB 40.709 40.709 45.062 -4.353 RESID 10 (L): H 9.203 9.203 8.791 0.412 RESID 11 (M): N 124.158 124.158 120.213 3.945 RESID 11 (M): HA 4.481 4.481 5.112 -0.631 RESID 11 (M): CA 52.655 52.655 53.763 -1.107 RESID 11 (M): CB 33.156 33.156 36.735 -3.579 RESID 11 (M): H 9.161 9.161 8.928 0.233 RESID 12 (N): N 114.067 114.067 115.679 -1.612 RESID 12 (N): HA 4.281 4.281 4.353 -0.072 RESID 12 (N): CA 51.685 51.685 54.442 -2.757 RESID 12 (N): CB 35.314 35.314 37.186 -1.872 RESID 12 (N): H 8.842 8.842 8.874 -0.032 RESID 13 (M): N 118.202 118.202 118.096 0.106 RESID 13 (M): HA 3.952 3.952 4.620 -0.668 RESID 13 (M): CA 55.132 55.132 56.252 -1.120 RESID 13 (M): CB 31.944 31.944 35.110 -3.166 RESID 13 (M): H 8.519 8.519 8.226 0.293 RESID 14 (V): N 110.436 110.436 115.076 -4.640 RESID 14 (V): HA 4.452 4.452 4.392 0.060 RESID 14 (V): CA 55.821 55.821 60.378 -4.557 RESID 14 (V): CB 32.754 32.754 33.751 -0.997 RESID 14 (V): H 6.949 6.949 7.708 -0.759 RESID 15 (L): N 123.248 123.248 121.561 1.687 RESID 15 (L): HA 4.779 4.779 4.854 -0.075 RESID 15 (L): CA 48.881 48.881 51.481 -2.600 RESID 15 (L): CB 39.500 39.500 42.668 -3.168 RESID 15 (L): H 8.346 8.346 8.451 -0.105 RESID 16 (P): HA 3.883 3.883 4.360 -0.477 RESID 16 (P): CA 56.106 56.106 64.502 -8.396 RESID 16 (P): CB 29.513 29.513 31.647 -2.134 RESID 17 (E): N 119.496 119.496 114.909 4.587 RESID 17 (E): HA 4.111 4.111 4.504 -0.393 RESID 17 (E): CA 54.495 54.495 56.573 -2.078 RESID 17 (E): CB 26.888 26.888 29.523 -2.635 RESID 17 (E): H 7.754 7.754 8.625 -0.871 RESID 18 (E): N 112.697 112.697 118.828 -6.131 RESID 18 (E): HA 3.978 3.978 4.481 -0.503 RESID 18 (E): CA 56.285 56.285 56.422 -0.137 RESID 18 (E): CB 26.076 26.076 32.185 -6.109 RESID 18 (E): H 8.975 8.975 8.128 0.847 RESID 19 (L): N 113.096 113.096 120.325 -7.229 RESID 19 (L): HA 4.419 4.419 4.639 -0.220 RESID 19 (L): CA 50.949 50.949 55.538 -4.589 RESID 19 (L): CB 40.343 40.343 42.119 -1.776 RESID 19 (L): H 7.266 7.266 7.521 -0.255 RESID 20 (L): N 119.130 119.130 117.324 1.806 RESID 20 (L): HA 4.038 4.038 4.400 -0.362 RESID 20 (L): CA 54.002 54.002 55.280 -1.278 RESID 20 (L): CB 40.266 40.266 42.354 -2.088 RESID 20 (L): H 7.102 7.102 7.543 -0.441 RESID 21 (D): N 120.713 120.713 119.793 0.920 RESID 21 (D): HA 4.607 4.607 4.768 -0.161 RESID 21 (D): CA 50.806 50.806 54.496 -3.690 RESID 21 (D): CB 40.567 40.567 42.371 -1.804 RESID 21 (D): H 8.071 8.071 7.691 0.380 RESID 22 (D): N 126.353 126.353 123.344 3.009 RESID 22 (D): HA 4.242 4.242 4.393 -0.151 RESID 22 (D): CA 55.650 55.650 56.170 -0.520 RESID 22 (D): CB 38.083 38.083 41.191 -3.108 RESID 22 (D): H 8.835 8.835 8.832 0.003 RESID 23 (E): N 119.623 119.623 119.281 0.342 RESID 23 (E): HA 4.066 4.066 4.252 -0.186 RESID 23 (E): CA 56.840 56.840 58.270 -1.430 RESID 23 (E): CB 26.412 26.412 29.564 -3.152 RESID 23 (E): H 8.177 8.177 8.385 -0.208 RESID 24 (E): N 121.959 121.959 120.975 0.984 RESID 24 (E): HA 3.996 3.996 4.321 -0.325 RESID 24 (E): CA 56.361 56.361 59.283 -2.922 RESID 24 (E): CB 26.457 26.457 29.277 -2.820 RESID 24 (E): H 8.218 8.218 8.547 -0.329 RESID 25 (Y): N 119.522 119.522 119.806 -0.284 RESID 25 (Y): HA 3.951 3.951 4.053 -0.102 RESID 25 (Y): CA 59.647 59.647 61.663 -2.016 RESID 25 (Y): CB 36.005 36.005 38.605 -2.600 RESID 25 (Y): H 8.694 8.694 8.437 0.257 RESID 26 (E): N 116.410 116.410 118.281 -1.871 RESID 26 (E): HA 3.702 3.702 3.939 -0.237 RESID 26 (E): CA 56.329 56.329 59.397 -3.068 RESID 26 (E): CB 26.178 26.178 29.618 -3.440 RESID 26 (E): H 7.852 7.852 8.179 -0.327 RESID 27 (E): N 118.895 118.895 119.460 -0.565 RESID 27 (E): HA 3.921 3.921 3.971 -0.050 RESID 27 (E): CA 56.445 56.445 59.449 -3.004 RESID 27 (E): CB 26.240 26.240 29.556 -3.316 RESID 27 (E): H 7.555 7.555 7.614 -0.059 RESID 28 (I): N 121.720 121.720 119.283 2.437 RESID 28 (I): HA 3.642 3.642 3.654 -0.012 RESID 28 (I): CA 62.355 62.355 65.058 -2.703 RESID 28 (I): CB 35.066 35.066 37.739 -2.673 RESID 28 (I): H 7.918 7.918 7.298 0.620 RESID 29 (V): N 119.336 119.336 119.613 -0.277 RESID 29 (V): HA 3.035 3.035 3.403 -0.368 RESID 29 (V): CA 64.607 64.607 66.992 -2.385 RESID 29 (V): CB 29.064 29.064 31.202 -2.138 RESID 29 (V): H 7.832 7.832 7.391 0.441 RESID 30 (E): N 116.291 116.291 118.638 -2.347 RESID 30 (E): HA 3.877 3.877 3.986 -0.109 RESID 30 (E): CA 56.061 56.061 59.120 -3.059 RESID 30 (E): CB 26.111 26.111 29.305 -3.193 RESID 30 (E): H 7.405 7.405 7.839 -0.434 RESID 31 (D): N 120.811 120.811 120.539 0.272 RESID 31 (D): HA 4.374 4.374 4.386 -0.012 RESID 31 (D): CA 54.532 54.532 57.122 -2.590 RESID 31 (D): CB 37.285 37.285 40.559 -3.274 RESID 31 (D): H 8.471 8.471 7.755 0.716 RESID 32 (V): N 121.006 121.006 119.272 1.734 RESID 32 (V): HA 3.411 3.411 3.423 -0.012 RESID 32 (V): CA 64.215 64.215 65.621 -1.406 RESID 32 (V): CB 28.545 28.545 31.431 -2.886 RESID 32 (V): H 8.655 8.655 7.317 1.338 RESID 33 (R): N 122.143 122.143 120.035 2.108 RESID 33 (R): HA 3.493 3.493 3.904 -0.411 RESID 33 (R): CA 58.431 58.431 59.319 -0.888 RESID 33 (R): CB 27.232 27.232 29.866 -2.634 RESID 33 (R): H 8.507 8.507 7.631 0.876 RESID 34 (D): N 120.971 120.971 119.255 1.716 RESID 34 (D): HA 4.256 4.256 4.367 -0.111 RESID 34 (D): CA 55.100 55.100 57.192 -2.092 RESID 34 (D): CB 38.076 38.076 40.851 -2.775 RESID 34 (D): H 8.633 8.633 7.796 0.837 RESID 35 (E): N 119.918 119.918 119.803 0.115 RESID 35 (E): HA 4.064 4.064 4.071 -0.007 RESID 35 (E): CA 56.431 56.431 58.990 -2.559 RESID 35 (E): CB 26.860 26.860 29.338 -2.478 RESID 35 (E): H 8.184 8.184 7.801 0.383 RESID 36 (C): N 114.288 114.288 118.284 -3.996 RESID 36 (C): HA 4.374 4.374 4.502 -0.128 RESID 36 (C): CA 62.543 62.543 61.738 0.805 RESID 36 (C): CB 24.910 24.910 27.377 -2.467 RESID 36 (C): H 8.584 8.584 8.624 -0.040 RESID 37 (S): N 114.987 114.987 116.480 -1.493 RESID 37 (S): HA 5.135 5.135 4.391 0.744 RESID 37 (S): CA 58.124 58.124 61.489 -3.365 RESID 37 (S): CB 60.481 60.481 62.693 -2.212 RESID 37 (S): H 8.164 8.164 7.854 0.310 RESID 38 (K): N 119.574 119.574 120.537 -0.963 RESID 38 (K): HA 3.804 3.804 3.978 -0.174 RESID 38 (K): CA 55.490 55.490 58.347 -2.857 RESID 38 (K): CB 29.371 29.371 32.228 -2.857 RESID 38 (K): H 7.111 7.111 7.570 -0.459 RESID 39 (Y): N 116.372 116.372 116.126 0.246 RESID 39 (Y): HA 4.304 4.304 4.674 -0.370 RESID 39 (Y): CA 55.924 55.924 57.513 -1.589 RESID 39 (Y): CB 37.122 37.122 39.557 -2.435 RESID 39 (Y): H 7.576 7.576 7.767 -0.191 RESID 40 (G): N 103.718 103.718 107.438 -3.720 RESID 40 (G): CA 42.186 42.186 45.487 -3.301 RESID 40 (G): H 7.380 7.380 7.729 -0.349 RESID 41 (L): N 118.877 118.877 122.880 -4.003 RESID 41 (L): HA 4.332 4.332 4.929 -0.597 RESID 41 (L): CA 53.070 53.070 54.423 -1.353 RESID 41 (L): CB 39.959 39.959 45.462 -5.503 RESID 41 (L): H 8.260 8.260 8.339 -0.079 RESID 42 (V): N 127.032 127.032 126.433 0.599 RESID 42 (V): HA 3.507 3.507 3.506 0.001 RESID 42 (V): CA 59.948 59.948 62.543 -2.595 RESID 42 (V): CB 30.002 30.002 31.715 -1.713 RESID 42 (V): H 8.598 8.598 8.397 0.201 RESID 43 (K): N 130.977 130.977 128.953 2.024 RESID 43 (K): HA 4.126 4.126 4.152 -0.026 RESID 43 (K): CA 55.022 55.022 58.234 -3.212 RESID 43 (K): CB 32.093 32.093 33.158 -1.065 RESID 43 (K): H 9.307 9.307 8.884 0.423 RESID 44 (S): N 110.453 110.453 110.606 -0.153 RESID 44 (S): HA 4.492 4.492 4.776 -0.284 RESID 44 (S): CA 55.890 55.890 57.545 -1.655 RESID 44 (S): CB 62.940 62.940 66.843 -3.903 RESID 44 (S): H 7.938 7.938 7.528 0.410 RESID 45 (I): N 118.542 118.542 120.871 -2.329 RESID 45 (I): HA 5.050 5.050 4.772 0.278 RESID 45 (I): CA 57.531 57.531 61.050 -3.519 RESID 45 (I): CB 40.320 40.320 41.744 -1.424 RESID 45 (I): H 8.136 8.136 8.527 -0.391 RESID 46 (E): N 125.456 125.456 126.953 -1.497 RESID 46 (E): HA 4.700 4.700 4.823 -0.123 RESID 46 (E): CA 52.467 52.467 55.842 -3.375 RESID 46 (E): CB 30.763 30.763 32.827 -2.063 RESID 46 (E): H 9.364 9.364 9.337 0.027 RESID 47 (I): N 122.471 122.471 126.682 -4.211 RESID 47 (I): HA 4.705 4.705 4.655 0.050 RESID 47 (I): CA 56.335 56.335 58.152 -1.817 RESID 47 (I): CB 36.788 36.788 38.396 -1.608 RESID 47 (I): H 8.672 8.672 8.549 0.123 RESID 48 (P): CB 29.876 29.876 32.118 -2.242 RESID 49 (R): N 120.907 120.907 123.409 -2.502 RESID 49 (R): HA 4.707 4.707 4.601 0.106 RESID 49 (R): CB 29.928 29.928 30.462 -0.534 RESID 49 (R): H 7.944 7.944 8.232 -0.288 RESID 50 (P): HA 4.392 4.392 4.386 0.006 RESID 50 (P): CA 60.628 60.628 62.752 -2.124 RESID 50 (P): CB 29.626 29.626 32.791 -3.165 RESID 51 (V): N 121.425 121.425 123.927 -2.502 RESID 51 (V): HA 3.987 3.987 3.900 0.087 RESID 51 (V): CA 58.857 58.857 62.522 -3.665 RESID 51 (V): CB 32.238 32.238 31.596 0.642 RESID 51 (V): H 7.992 7.992 8.050 -0.058 RESID 52 (D): N 127.160 127.160 128.993 -1.833 RESID 52 (D): HA 4.237 4.237 4.303 -0.066 RESID 52 (D): CA 53.288 53.288 54.824 -1.536 RESID 52 (D): CB 37.950 37.950 40.060 -2.110 RESID 52 (D): H 8.746 8.746 8.956 -0.210 RESID 53 (G): N 108.483 108.483 104.412 4.071 RESID 53 (G): CA 42.974 42.974 45.321 -2.347 RESID 53 (G): H 8.589 8.589 8.378 0.211 RESID 54 (V): N 120.874 120.874 120.044 0.830 RESID 54 (V): HA 4.159 4.159 4.245 -0.086 RESID 54 (V): CA 58.489 58.489 61.078 -2.589 RESID 54 (V): CB 32.033 32.033 33.095 -1.062 RESID 54 (V): H 7.804 7.804 7.800 0.004 RESID 55 (E): N 126.140 126.140 123.454 2.686 RESID 55 (E): HA 4.173 4.173 4.295 -0.122 RESID 55 (E): CA 53.696 53.696 57.112 -3.416 RESID 55 (E): CB 26.760 26.760 30.159 -3.399 RESID 55 (E): H 8.578 8.578 8.359 0.219 RESID 56 (V): N 124.648 124.648 118.315 6.333 RESID 56 (V): HA 4.355 4.355 4.493 -0.138 RESID 56 (V): CA 57.070 57.070 58.274 -1.204 RESID 56 (V): CB 29.806 29.806 32.971 -3.165 RESID 56 (V): H 7.661 7.661 8.014 -0.353 RESID 57 (P): HA 4.117 4.117 4.094 0.023 RESID 57 (P): CA 61.241 61.241 63.523 -2.283 RESID 57 (P): CB 29.245 29.245 31.277 -2.033 RESID 58 (G): N 109.755 109.755 112.231 -2.476 RESID 58 (G): CA 42.847 42.847 45.099 -2.252 RESID 58 (G): H 8.577 8.577 8.688 -0.111 RESID 59 (C): N 118.400 118.400 121.315 -2.915 RESID 59 (C): HA 4.055 4.055 4.500 -0.445 RESID 59 (C): CA 59.324 59.324 61.002 -1.678 RESID 59 (C): CB 24.178 24.178 27.906 -3.728 RESID 59 (C): H 7.631 7.631 7.600 0.031 RESID 60 (G): N 119.002 119.002 114.186 4.816 RESID 60 (G): CA 42.139 42.139 45.858 -3.719 RESID 60 (G): H 10.447 10.447 8.805 1.643 RESID 61 (K): N 122.250 122.250 119.531 2.719 RESID 61 (K): HA 4.331 4.331 5.048 -0.717 RESID 61 (K): CA 52.944 52.944 54.353 -1.409 RESID 61 (K): CB 33.173 33.173 34.653 -1.480 RESID 61 (K): H 8.233 8.233 7.186 1.047 RESID 62 (I): N 118.312 118.312 120.062 -1.750 RESID 62 (I): HA 4.296 4.296 4.656 -0.360 RESID 62 (I): CA 57.386 57.386 59.602 -2.216 RESID 62 (I): CB 39.003 39.003 41.548 -2.545 RESID 62 (I): H 7.272 7.272 8.333 -1.061 RESID 63 (F): N 125.445 125.445 125.809 -0.364 RESID 63 (F): HA 5.300 5.300 5.222 0.078 RESID 63 (F): CA 53.494 53.494 56.930 -3.436 RESID 63 (F): CB 39.791 39.791 40.759 -0.968 RESID 63 (F): H 8.876 8.876 8.549 0.327 RESID 64 (V): N 122.504 122.504 121.597 0.907 RESID 64 (V): HA 4.320 4.320 4.982 -0.662 RESID 64 (V): CA 58.528 58.528 59.476 -0.948 RESID 64 (V): CB 32.571 32.571 36.386 -3.815 RESID 64 (V): H 9.161 9.161 9.173 -0.012 RESID 65 (E): N 127.687 127.687 126.605 1.082 RESID 65 (E): HA 4.677 4.677 4.940 -0.263 RESID 65 (E): CA 51.445 51.445 54.020 -2.575 RESID 65 (E): CB 28.559 28.559 33.055 -4.496 RESID 65 (E): H 8.601 8.601 8.631 -0.030 RESID 66 (F): N 126.672 126.672 124.037 2.635 RESID 66 (F): HA 5.093 5.093 5.478 -0.385 RESID 66 (F): CA 55.185 55.185 56.514 -1.329 RESID 66 (F): CB 39.141 39.141 43.053 -3.912 RESID 66 (F): H 9.352 9.352 9.053 0.299 RESID 67 (T): N 109.616 109.616 115.323 -5.707 RESID 67 (T): HA 4.248 4.248 4.164 0.084 RESID 67 (T): CA 60.963 60.963 64.555 -3.592 RESID 67 (T): CB 66.974 66.974 69.459 -2.485 RESID 67 (T): H 9.072 9.072 8.584 0.488 RESID 68 (S): N 111.776 111.776 113.893 -2.117 RESID 68 (S): HA 4.922 4.922 4.821 0.101 RESID 68 (S): CA 53.411 53.411 57.197 -3.786 RESID 68 (S): CB 63.507 63.507 66.702 -3.195 RESID 68 (S): H 7.511 7.511 7.798 -0.287 RESID 69 (V): N 123.476 123.476 123.782 -0.306 RESID 69 (V): HA 3.405 3.405 3.777 -0.372 RESID 69 (V): CA 62.588 62.588 65.695 -3.107 RESID 69 (V): CB 28.878 28.878 32.025 -3.147 RESID 69 (V): H 8.854 8.854 8.865 -0.011 RESID 70 (F): N 119.530 119.530 117.690 1.840 RESID 70 (F): HA 4.229 4.229 4.267 -0.038 RESID 70 (F): CA 57.902 57.902 60.883 -2.981 RESID 70 (F): CB 36.263 36.263 38.220 -1.957 RESID 70 (F): H 7.673 7.673 8.204 -0.531 RESID 71 (D): N 120.024 120.024 119.649 0.375 RESID 71 (D): HA 4.176 4.176 4.697 -0.521 RESID 71 (D): CA 54.306 54.306 56.537 -2.231 RESID 71 (D): CB 37.867 37.867 41.077 -3.210 RESID 71 (D): H 7.585 7.585 7.954 -0.369 RESID 72 (C): N 119.689 119.689 117.433 2.256 RESID 72 (C): HA 2.796 2.796 3.107 -0.311 RESID 72 (C): CA 57.147 57.147 61.267 -4.120 RESID 72 (C): CB 25.349 25.349 26.291 -0.942 RESID 72 (C): H 7.087 7.087 7.549 -0.462 RESID 73 (Q): N 117.350 117.350 120.755 -3.405 RESID 73 (Q): HA 4.406 4.406 4.047 0.359 RESID 73 (Q): CA 56.361 56.361 58.904 -2.543 RESID 73 (Q): CB 26.883 26.883 28.548 -1.665 RESID 73 (Q): H 8.478 8.478 7.757 0.721 RESID 74 (K): N 119.692 119.692 119.240 0.452 RESID 74 (K): HA 3.774 3.774 4.131 -0.357 RESID 74 (K): CA 56.827 56.827 58.881 -2.054 RESID 74 (K): CB 29.502 29.502 32.383 -2.881 RESID 74 (K): H 7.468 7.468 7.766 -0.298 RESID 75 (A): N 124.287 124.287 123.121 1.166 RESID 75 (A): HA 2.595 2.595 3.646 -1.051 RESID 75 (A): CA 51.696 51.696 55.103 -3.407 RESID 75 (A): CB 17.091 17.091 18.063 -0.972 RESID 75 (A): H 7.549 7.549 7.811 -0.262 RESID 76 (M): N 118.919 118.919 118.339 0.580 RESID 76 (M): HA 3.490 3.490 3.723 -0.233 RESID 76 (M): CA 56.956 56.956 59.729 -2.773 RESID 76 (M): CB 28.966 28.966 32.461 -3.494 RESID 76 (M): H 8.700 8.700 8.387 0.313 RESID 77 (Q): N 118.282 118.282 117.210 1.072 RESID 77 (Q): HA 3.856 3.856 4.148 -0.292 RESID 77 (Q): CA 55.700 55.700 58.143 -2.443 RESID 77 (Q): CB 25.781 25.781 28.116 -2.336 RESID 77 (Q): H 7.798 7.798 7.877 -0.079 RESID 78 (G): N 106.137 106.137 108.264 -2.127 RESID 78 (G): CA 43.748 43.748 46.617 -2.869 RESID 78 (G): H 7.797 7.797 8.159 -0.362 RESID 79 (L): N 118.753 118.753 118.652 0.101 RESID 79 (L): HA 4.190 4.190 4.451 -0.261 RESID 79 (L): CA 53.263 53.263 53.619 -0.356 RESID 79 (L): CB 40.914 40.914 42.368 -1.454 RESID 79 (L): H 8.039 8.039 7.836 0.203 RESID 80 (T): N 114.360 114.360 117.384 -3.024 RESID 80 (T): HA 3.550 3.550 3.911 -0.361 RESID 80 (T): CA 63.539 63.539 65.181 -1.642 RESID 80 (T): CB 66.102 66.102 68.387 -2.285 RESID 80 (T): H 7.177 7.177 7.366 -0.189 RESID 81 (G): N 115.554 115.554 115.214 0.340 RESID 81 (G): CA 42.993 42.993 45.671 -2.678 RESID 81 (G): H 8.680 8.680 8.275 0.405 RESID 82 (R): N 120.945 120.945 119.859 1.086 RESID 82 (R): HA 4.093 4.093 4.562 -0.469 RESID 82 (R): CA 53.446 53.446 54.450 -1.004 RESID 82 (R): CB 28.148 28.148 31.697 -3.549 RESID 82 (R): H 7.520 7.520 7.715 -0.195 RESID 83 (K): N 121.584 121.584 118.891 2.693 RESID 83 (K): HA 5.008 5.008 5.164 -0.156 RESID 83 (K): CA 52.722 52.722 55.617 -2.895 RESID 83 (K): CB 31.590 31.590 34.696 -3.106 RESID 83 (K): H 8.165 8.165 8.589 -0.424 RESID 84 (F): N 125.104 125.104 123.987 1.117 RESID 84 (F): HA 4.437 4.437 4.861 -0.424 RESID 84 (F): CA 54.773 54.773 56.289 -1.516 RESID 84 (F): CB 39.087 39.087 38.629 0.458 RESID 84 (F): H 8.656 8.656 8.579 0.077 RESID 85 (A): N 127.849 127.849 119.968 7.881 RESID 85 (A): HA 3.768 3.768 4.204 -0.436 RESID 85 (A): CA 51.048 51.048 52.622 -1.574 RESID 85 (A): CB 14.121 14.121 19.441 -5.320 RESID 85 (A): H 8.831 8.831 7.793 1.038 RESID 86 (N): N 113.065 113.065 114.931 -1.866 RESID 86 (N): HA 4.359 4.359 4.659 -0.300 RESID 86 (N): CA 51.409 51.409 54.046 -2.637 RESID 86 (N): CB 35.722 35.722 39.319 -3.597 RESID 86 (N): H 8.406 8.406 8.538 -0.132 RESID 87 (R): N 121.167 121.167 119.177 1.990 RESID 87 (R): HA 4.521 4.521 4.588 -0.067 RESID 87 (R): CA 52.786 52.786 54.982 -2.196 RESID 87 (R): CB 29.880 29.880 32.208 -2.328 RESID 87 (R): H 8.250 8.250 8.008 0.242 RESID 88 (V): N 121.437 121.437 122.262 -0.825 RESID 88 (V): HA 4.274 4.274 4.249 0.025 RESID 88 (V): CA 59.281 59.281 61.971 -2.690 RESID 88 (V): CB 30.290 30.290 32.365 -2.075 RESID 88 (V): H 8.279 8.279 8.440 -0.161 RESID 89 (V): N 127.754 127.754 131.369 -3.615 RESID 89 (V): HA 4.112 4.112 4.010 0.102 RESID 89 (V): CA 61.131 61.131 62.568 -1.437 RESID 89 (V): CB 30.108 30.108 31.382 -1.274 RESID 89 (V): H 8.601 8.601 8.812 -0.211 RESID 90 (V): N 127.874 127.874 129.664 -1.790 RESID 90 (V): HA 4.321 4.321 4.027 0.294 RESID 90 (V): CA 58.489 58.489 62.222 -3.733 RESID 90 (V): CB 32.346 32.346 31.166 1.180 RESID 90 (V): H 7.866 7.866 8.271 -0.405 RESID 91 (T): N 114.187 114.187 119.858 -5.671 RESID 91 (T): HA 5.528 5.528 4.919 0.609 RESID 91 (T): CA 56.193 56.193 60.276 -4.083 RESID 91 (T): CB 69.553 69.553 70.058 -0.505 RESID 91 (T): H 8.119 8.119 8.322 -0.203 RESID 92 (K): N 116.111 116.111 123.428 -7.317 RESID 92 (K): HA 4.346 4.346 4.498 -0.152 RESID 92 (K): CA 52.654 52.654 55.050 -2.396 RESID 92 (K): CB 33.887 33.887 37.316 -3.429 RESID 92 (K): H 8.199 8.199 8.460 -0.261 RESID 93 (Y): N 121.017 121.017 119.223 1.794 RESID 93 (Y): HA 4.960 4.960 4.529 0.431 RESID 93 (Y): CA 56.410 56.410 59.466 -3.056 RESID 93 (Y): CB 36.540 36.540 39.348 -2.808 RESID 93 (Y): H 8.450 8.450 8.397 0.053 RESID 94 (C): N 119.566 119.566 118.071 1.495 RESID 94 (C): HA 4.812 4.812 4.883 -0.071 RESID 94 (C): CA 54.001 54.001 57.470 -3.469 RESID 94 (C): CB 27.586 27.586 31.952 -4.366 RESID 94 (C): H 8.614 8.614 8.374 0.240 RESID 95 (D): N 128.707 128.707 120.272 8.435 RESID 95 (D): HA 4.837 4.837 5.089 -0.252 RESID 95 (D): CA 50.010 50.010 52.401 -2.390 RESID 95 (D): CB 39.716 39.716 42.882 -3.166 RESID 95 (D): H 8.969 8.969 8.787 0.182 RESID 96 (P): CB 29.735 29.735 32.151 -2.416 RESID 97 (D): N 118.102 118.102 117.178 0.924 RESID 97 (D): HA 4.429 4.429 4.427 0.002 RESID 97 (D): CA 55.041 55.041 57.185 -2.144 RESID 97 (D): CB 37.759 37.759 40.633 -2.874 RESID 97 (D): H 8.189 8.189 8.658 -0.469 RESID 98 (S): N 116.394 116.394 114.576 1.818 RESID 98 (S): HA 3.961 3.961 4.218 -0.257 RESID 98 (S): CA 59.519 59.519 60.859 -1.340 RESID 98 (S): H 7.792 7.792 7.662 0.130 RESID 99 (Y): N 121.890 121.890 123.272 -1.382 RESID 99 (Y): HA 3.742 3.742 4.229 -0.487 RESID 99 (Y): CA 58.797 58.797 61.099 -2.303 RESID 99 (Y): CB 36.175 36.175 38.812 -2.638 RESID 99 (Y): H 7.625 7.625 7.262 0.363 RESID 100 (H): N 118.065 118.065 115.070 2.995 RESID 100 (H): HA 4.130 4.130 4.413 -0.283 RESID 100 (H): CA 55.608 55.608 57.462 -1.854 RESID 100 (H): CB 25.794 25.794 30.064 -4.270 RESID 100 (H): H 8.425 8.425 8.142 0.283 RESID 101 (R): N 116.756 116.756 117.871 -1.115 RESID 101 (R): HA 4.101 4.101 4.571 -0.470 RESID 101 (R): CA 53.641 53.641 54.242 -0.601 RESID 101 (R): CB 28.109 28.109 32.039 -3.930 RESID 101 (R): H 7.406 7.406 7.431 -0.025 RESID 102 (R): N 115.254 115.254 118.303 -3.049 RESID 102 (R): HA 2.300 2.300 2.905 -0.605 RESID 102 (R): CA 53.586 53.586 53.523 0.063 RESID 102 (R): CB 25.084 25.084 29.203 -4.119 RESID 102 (R): H 7.297 7.297 8.341 -1.044 RESID 103 (D): N 119.588 119.588 121.707 -2.119 RESID 103 (D): HA 4.346 4.346 4.479 -0.133 RESID 103 (D): CA 49.581 49.581 53.902 -4.321 RESID 103 (D): CB 37.749 37.749 39.704 -1.955 RESID 103 (D): H 7.467 7.467 7.327 0.140 RESID 104 (F): N 120.438 120.438 120.590 -0.152 RESID 104 (F): HA 4.340 4.340 4.561 -0.221 RESID 104 (F): CA 52.701 52.701 56.410 -3.709 RESID 104 (F): CB 36.842 36.842 39.317 -2.475 RESID 104 (F): H 7.138 7.138 7.822 -0.684 N HA C CA CB H RESID 3 (H): -0.019 -0.085 ----- -2.832 -3.562 0.260 RESID 4 (P): ----- -1.960 ----- -2.639 -2.507 ----- RESID 5 (T): -0.724 -0.080 ----- -2.674 -2.232 -1.305 RESID 6 (E): -3.110 -0.081 ----- -1.563 -3.064 1.674 RESID 7 (V): -1.816 0.393 ----- -3.043 -1.062 0.492 RESID 8 (L): 1.543 -0.149 ----- -3.792 -1.953 0.174 RESID 9 (C): 1.134 -0.063 ----- -3.617 -3.618 -0.181 RESID 10 (L): -0.165 -0.585 ----- -2.091 -4.353 0.412 RESID 11 (M): 3.945 -0.631 ----- -1.107 -3.579 0.233 RESID 12 (N): -1.612 -0.072 ----- -2.757 -1.872 -0.032 RESID 13 (M): 0.106 -0.668 ----- -1.120 -3.166 0.293 RESID 14 (V): -4.640 0.060 ----- -4.557 -0.997 -0.759 RESID 15 (L): 1.687 -0.075 ----- -2.600 -3.168 -0.105 RESID 16 (P): ----- -0.477 ----- -8.396 -2.134 ----- RESID 17 (E): 4.587 -0.393 ----- -2.078 -2.635 -0.871 RESID 18 (E): -6.131 -0.503 ----- -0.137 -6.109 0.847 RESID 19 (L): -7.229 -0.220 ----- -4.589 -1.776 -0.255 RESID 20 (L): 1.806 -0.362 ----- -1.278 -2.088 -0.441 RESID 21 (D): 0.920 -0.161 ----- -3.690 -1.804 0.380 RESID 22 (D): 3.009 -0.151 ----- -0.520 -3.108 0.003 RESID 23 (E): 0.342 -0.186 ----- -1.430 -3.152 -0.208 RESID 24 (E): 0.984 -0.325 ----- -2.922 -2.820 -0.329 RESID 25 (Y): -0.284 -0.102 ----- -2.016 -2.600 0.257 RESID 26 (E): -1.871 -0.237 ----- -3.068 -3.440 -0.327 RESID 27 (E): -0.565 -0.050 ----- -3.004 -3.316 -0.059 RESID 28 (I): 2.437 -0.012 ----- -2.703 -2.673 0.620 RESID 29 (V): -0.277 -0.368 ----- -2.385 -2.138 0.441 RESID 30 (E): -2.347 -0.109 ----- -3.059 -3.193 -0.434 RESID 31 (D): 0.272 -0.012 ----- -2.590 -3.274 0.716 RESID 32 (V): 1.734 -0.012 ----- -1.406 -2.886 1.338 RESID 33 (R): 2.108 -0.411 ----- -0.888 -2.634 0.876 RESID 34 (D): 1.716 -0.111 ----- -2.092 -2.775 0.837 RESID 35 (E): 0.115 -0.007 ----- -2.559 -2.478 0.383 RESID 36 (C): -3.996 -0.128 ----- 0.805 -2.467 -0.040 RESID 37 (S): -1.493 0.744 ----- -3.365 -2.212 0.310 RESID 38 (K): -0.963 -0.174 ----- -2.857 -2.857 -0.459 RESID 39 (Y): 0.246 -0.370 ----- -1.589 -2.435 -0.191 RESID 40 (G): -3.720 ----- ----- -3.301 ----- -0.349 RESID 41 (L): -4.003 -0.597 ----- -1.353 -5.503 -0.079 RESID 42 (V): 0.599 0.001 ----- -2.595 -1.713 0.201 RESID 43 (K): 2.024 -0.026 ----- -3.212 -1.065 0.423 RESID 44 (S): -0.153 -0.284 ----- -1.655 -3.903 0.410 RESID 45 (I): -2.329 0.278 ----- -3.519 -1.424 -0.391 RESID 46 (E): -1.497 -0.123 ----- -3.375 -2.063 0.027 RESID 47 (I): -4.211 0.050 ----- -1.817 -1.608 0.123 RESID 48 (P): ----- ----- ----- ----- -2.242 ----- RESID 49 (R): -2.502 0.106 ----- ----- -0.534 -0.288 RESID 50 (P): ----- 0.006 ----- -2.124 -3.165 ----- RESID 51 (V): -2.502 0.087 ----- -3.665 0.642 -0.058 RESID 52 (D): -1.833 -0.066 ----- -1.536 -2.110 -0.210 RESID 53 (G): 4.071 ----- ----- -2.347 ----- 0.211 RESID 54 (V): 0.830 -0.086 ----- -2.589 -1.062 0.004 RESID 55 (E): 2.686 -0.122 ----- -3.416 -3.399 0.219 RESID 56 (V): 6.333 -0.138 ----- -1.204 -3.165 -0.353 RESID 57 (P): ----- 0.023 ----- -2.283 -2.033 ----- RESID 58 (G): -2.476 ----- ----- -2.252 ----- -0.111 RESID 59 (C): -2.915 -0.445 ----- -1.678 -3.728 0.031 RESID 60 (G): 4.816 ----- ----- -3.719 ----- 1.643 RESID 61 (K): 2.719 -0.717 ----- -1.409 -1.480 1.047 RESID 62 (I): -1.750 -0.360 ----- -2.216 -2.545 -1.061 RESID 63 (F): -0.364 0.078 ----- -3.436 -0.968 0.327 RESID 64 (V): 0.907 -0.662 ----- -0.948 -3.815 -0.012 RESID 65 (E): 1.082 -0.263 ----- -2.575 -4.496 -0.030 RESID 66 (F): 2.635 -0.385 ----- -1.329 -3.912 0.299 RESID 67 (T): -5.707 0.084 ----- -3.592 -2.485 0.488 RESID 68 (S): -2.117 0.101 ----- -3.786 -3.195 -0.287 RESID 69 (V): -0.306 -0.372 ----- -3.107 -3.147 -0.011 RESID 70 (F): 1.840 -0.038 ----- -2.981 -1.957 -0.531 RESID 71 (D): 0.375 -0.521 ----- -2.231 -3.210 -0.369 RESID 72 (C): 2.256 -0.311 ----- -4.120 -0.942 -0.462 RESID 73 (Q): -3.405 0.359 ----- -2.543 -1.665 0.721 RESID 74 (K): 0.452 -0.357 ----- -2.054 -2.881 -0.298 RESID 75 (A): 1.166 -1.051 ----- -3.407 -0.972 -0.262 RESID 76 (M): 0.580 -0.233 ----- -2.773 -3.494 0.313 RESID 77 (Q): 1.072 -0.292 ----- -2.443 -2.336 -0.079 RESID 78 (G): -2.127 ----- ----- -2.869 ----- -0.362 RESID 79 (L): 0.101 -0.261 ----- -0.356 -1.454 0.203 RESID 80 (T): -3.024 -0.361 ----- -1.642 -2.285 -0.189 RESID 81 (G): 0.340 ----- ----- -2.678 ----- 0.405 RESID 82 (R): 1.086 -0.469 ----- -1.004 -3.549 -0.195 RESID 83 (K): 2.693 -0.156 ----- -2.895 -3.106 -0.424 RESID 84 (F): 1.117 -0.424 ----- -1.516 0.458 0.077 RESID 85 (A): 7.881 -0.436 ----- -1.574 -5.320 1.038 RESID 86 (N): -1.866 -0.300 ----- -2.637 -3.597 -0.132 RESID 87 (R): 1.990 -0.067 ----- -2.196 -2.328 0.242 RESID 88 (V): -0.825 0.025 ----- -2.690 -2.075 -0.161 RESID 89 (V): -3.615 0.102 ----- -1.437 -1.274 -0.211 RESID 90 (V): -1.790 0.294 ----- -3.733 1.180 -0.405 RESID 91 (T): -5.671 0.609 ----- -4.083 -0.505 -0.203 RESID 92 (K): -7.317 -0.152 ----- -2.396 -3.429 -0.261 RESID 93 (Y): 1.794 0.431 ----- -3.056 -2.808 0.053 RESID 94 (C): 1.495 -0.071 ----- -3.469 -4.366 0.240 RESID 95 (D): 8.435 -0.252 ----- -2.390 -3.166 0.182 RESID 96 (P): ----- ----- ----- ----- -2.416 ----- RESID 97 (D): 0.924 0.002 ----- -2.144 -2.874 -0.469 RESID 98 (S): 1.818 -0.257 ----- -1.340 ----- 0.130 RESID 99 (Y): -1.382 -0.487 ----- -2.303 -2.638 0.363 RESID 100 (H): 2.995 -0.283 ----- -1.854 -4.270 0.283 RESID 101 (R): -1.115 -0.470 ----- -0.601 -3.930 -0.025 RESID 102 (R): -3.049 -0.605 ----- 0.063 -4.119 -1.044 RESID 103 (D): -2.119 -0.133 ----- -4.321 -1.955 0.140 RESID 104 (F): -0.152 -0.221 ----- -3.709 -2.475 -0.684 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 96 Average Difference: 0.159 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 94 Average Difference: 0.195 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.739 ppm Count: 100 Average Difference: 2.465 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 2.857 ppm Count: 95 Average Difference: 2.590 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 96 Average Difference: -0.046 +/- 0.512 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.943 -2.486 RESID 3 (H): N 118.891 118.891 120.318 -1.427 RESID 3 (H): HA 4.833 4.833 4.615 0.218 RESID 3 (H): CA 50.518 50.518 54.822 -4.304 RESID 3 (H): CB 26.412 26.412 29.430 -3.018 RESID 3 (H): H 8.079 8.079 8.385 -0.306 RESID 4 (P): HA 2.016 2.016 3.304 -1.288 RESID 4 (P): CA 59.967 59.967 62.502 -2.534 RESID 4 (P): CB 29.938 29.938 32.099 -2.160 RESID 5 (T): N 113.236 113.236 112.643 0.593 RESID 5 (T): HA 4.430 4.430 4.549 -0.119 RESID 5 (T): CA 56.748 56.748 59.456 -2.708 RESID 5 (T): CB 69.859 69.859 71.475 -1.616 RESID 5 (T): H 6.242 6.242 7.608 -1.366 RESID 6 (E): N 114.417 114.417 120.471 -6.054 RESID 6 (E): HA 4.175 4.175 4.444 -0.269 RESID 6 (E): CA 55.424 55.424 56.513 -1.089 RESID 6 (E): CB 26.129 26.129 28.723 -2.594 RESID 6 (E): H 10.185 10.185 8.929 1.256 RESID 7 (V): N 119.290 119.290 115.308 3.982 RESID 7 (V): HA 5.038 5.038 5.076 -0.038 RESID 7 (V): CA 58.276 58.276 59.316 -1.040 RESID 7 (V): CB 30.522 30.522 35.113 -4.591 RESID 7 (V): H 8.270 8.270 7.307 0.963 RESID 8 (L): N 130.138 130.138 124.830 5.308 RESID 8 (L): HA 4.641 4.641 5.149 -0.508 RESID 8 (L): CA 49.788 49.788 53.539 -3.752 RESID 8 (L): CB 43.885 43.885 46.816 -2.931 RESID 8 (L): H 9.316 9.316 8.861 0.455 RESID 9 (C): N 123.769 123.769 121.400 2.369 RESID 9 (C): HA 5.039 5.039 5.455 -0.416 RESID 9 (C): CA 53.248 53.248 56.756 -3.508 RESID 9 (C): CB 26.228 26.228 30.473 -4.245 RESID 9 (C): H 8.902 8.902 9.044 -0.142 RESID 10 (L): N 127.313 127.313 128.367 -1.054 RESID 10 (L): HA 4.584 4.584 5.436 -0.852 RESID 10 (L): CA 51.368 51.368 53.217 -1.849 RESID 10 (L): CB 40.709 40.709 44.270 -3.561 RESID 10 (L): H 9.203 9.203 9.113 0.090 RESID 11 (M): N 124.158 124.158 120.436 3.722 RESID 11 (M): HA 4.481 4.481 4.859 -0.378 RESID 11 (M): CA 52.655 52.655 53.852 -1.198 RESID 11 (M): CB 33.156 33.156 35.876 -2.720 RESID 11 (M): H 9.161 9.161 8.599 0.562 RESID 12 (N): N 114.067 114.067 114.509 -0.442 RESID 12 (N): HA 4.281 4.281 4.292 -0.011 RESID 12 (N): CA 51.685 51.685 55.346 -3.661 RESID 12 (N): CB 35.314 35.314 36.701 -1.387 RESID 12 (N): H 8.842 8.842 9.161 -0.319 RESID 13 (M): N 118.202 118.202 117.682 0.520 RESID 13 (M): HA 3.952 3.952 4.262 -0.310 RESID 13 (M): CA 55.132 55.132 57.771 -2.639 RESID 13 (M): CB 31.944 31.944 33.684 -1.740 RESID 13 (M): H 8.519 8.519 8.176 0.343 RESID 14 (V): N 110.436 110.436 111.059 -0.623 RESID 14 (V): HA 4.452 4.452 4.410 0.042 RESID 14 (V): CA 55.821 55.821 59.883 -4.062 RESID 14 (V): CB 32.754 32.754 34.947 -2.193 RESID 14 (V): H 6.949 6.949 7.589 -0.640 RESID 15 (L): N 123.248 123.248 118.473 4.775 RESID 15 (L): HA 4.779 4.779 4.904 -0.125 RESID 15 (L): CA 48.881 48.881 51.618 -2.737 RESID 15 (L): CB 39.500 39.500 43.087 -3.587 RESID 15 (L): H 8.346 8.346 8.359 -0.013 RESID 16 (P): HA 3.883 3.883 4.432 -0.549 RESID 16 (P): CA 56.106 56.106 63.963 -7.857 RESID 16 (P): CB 29.513 29.513 31.963 -2.450 RESID 17 (E): N 119.496 119.496 115.008 4.488 RESID 17 (E): HA 4.111 4.111 4.471 -0.360 RESID 17 (E): CA 54.495 54.495 56.031 -1.536 RESID 17 (E): CB 26.888 26.888 29.657 -2.769 RESID 17 (E): H 7.754 7.754 8.015 -0.261 RESID 18 (E): N 112.697 112.697 119.280 -6.583 RESID 18 (E): HA 3.978 3.978 4.613 -0.635 RESID 18 (E): CA 56.285 56.285 56.073 0.212 RESID 18 (E): CB 26.076 26.076 30.702 -4.626 RESID 18 (E): H 8.975 8.975 7.970 1.005 RESID 19 (L): N 113.096 113.096 121.289 -8.193 RESID 19 (L): HA 4.419 4.419 4.670 -0.251 RESID 19 (L): CA 50.949 50.949 54.305 -3.356 RESID 19 (L): CB 40.343 40.343 41.983 -1.640 RESID 19 (L): H 7.266 7.266 8.058 -0.792 RESID 20 (L): N 119.130 119.130 119.475 -0.345 RESID 20 (L): HA 4.038 4.038 4.324 -0.286 RESID 20 (L): CA 54.002 54.002 55.415 -1.413 RESID 20 (L): CB 40.266 40.266 41.755 -1.489 RESID 20 (L): H 7.102 7.102 7.742 -0.639 RESID 21 (D): N 120.713 120.713 120.406 0.307 RESID 21 (D): HA 4.607 4.607 4.485 0.122 RESID 21 (D): CA 50.806 50.806 54.479 -3.673 RESID 21 (D): CB 40.567 40.567 40.718 -0.151 RESID 21 (D): H 8.071 8.071 8.258 -0.187 RESID 22 (D): N 126.353 126.353 125.960 0.393 RESID 22 (D): HA 4.242 4.242 4.179 0.063 RESID 22 (D): CA 55.650 55.650 57.602 -1.952 RESID 22 (D): CB 38.083 38.083 40.890 -2.807 RESID 22 (D): H 8.835 8.835 8.705 0.130 RESID 23 (E): N 119.623 119.623 119.668 -0.045 RESID 23 (E): HA 4.066 4.066 4.091 -0.025 RESID 23 (E): CA 56.840 56.840 59.510 -2.670 RESID 23 (E): CB 26.412 26.412 29.503 -3.091 RESID 23 (E): H 8.177 8.177 8.482 -0.305 RESID 24 (E): N 121.959 121.959 119.751 2.208 RESID 24 (E): HA 3.996 3.996 4.363 -0.367 RESID 24 (E): CA 56.361 56.361 59.033 -2.672 RESID 24 (E): CB 26.457 26.457 29.417 -2.960 RESID 24 (E): H 8.218 8.218 8.410 -0.192 RESID 25 (Y): N 119.522 119.522 119.808 -0.286 RESID 25 (Y): HA 3.951 3.951 4.068 -0.117 RESID 25 (Y): CA 59.647 59.647 61.934 -2.287 RESID 25 (Y): CB 36.005 36.005 38.479 -2.474 RESID 25 (Y): H 8.694 8.694 8.006 0.688 RESID 26 (E): N 116.410 116.410 118.027 -1.617 RESID 26 (E): HA 3.702 3.702 4.091 -0.389 RESID 26 (E): CA 56.329 56.329 58.961 -2.632 RESID 26 (E): CB 26.178 26.178 29.657 -3.479 RESID 26 (E): H 7.852 7.852 7.811 0.041 RESID 27 (E): N 118.895 118.895 120.480 -1.585 RESID 27 (E): HA 3.921 3.921 4.026 -0.105 RESID 27 (E): CA 56.445 56.445 59.311 -2.866 RESID 27 (E): CB 26.240 26.240 29.730 -3.490 RESID 27 (E): H 7.555 7.555 7.657 -0.102 RESID 28 (I): N 121.720 121.720 120.088 1.632 RESID 28 (I): HA 3.642 3.642 3.649 -0.007 RESID 28 (I): CA 62.355 62.355 65.332 -2.977 RESID 28 (I): CB 35.066 35.066 37.722 -2.656 RESID 28 (I): H 7.918 7.918 8.311 -0.393 RESID 29 (V): N 119.336 119.336 118.253 1.083 RESID 29 (V): HA 3.035 3.035 3.481 -0.446 RESID 29 (V): CA 64.607 64.607 66.429 -1.822 RESID 29 (V): CB 29.064 29.064 30.769 -1.705 RESID 29 (V): H 7.832 7.832 7.652 0.180 RESID 30 (E): N 116.291 116.291 119.327 -3.036 RESID 30 (E): HA 3.877 3.877 4.104 -0.227 RESID 30 (E): CA 56.061 56.061 58.881 -2.820 RESID 30 (E): CB 26.111 26.111 29.114 -3.003 RESID 30 (E): H 7.405 7.405 7.609 -0.204 RESID 31 (D): N 120.811 120.811 120.795 0.016 RESID 31 (D): HA 4.374 4.374 4.365 0.009 RESID 31 (D): CA 54.532 54.532 57.338 -2.806 RESID 31 (D): CB 37.285 37.285 40.776 -3.491 RESID 31 (D): H 8.471 8.471 8.138 0.333 RESID 32 (V): N 121.006 121.006 119.605 1.401 RESID 32 (V): HA 3.411 3.411 3.425 -0.014 RESID 32 (V): CA 64.215 64.215 65.704 -1.489 RESID 32 (V): CB 28.545 28.545 31.368 -2.823 RESID 32 (V): H 8.655 8.655 7.719 0.936 RESID 33 (R): N 122.143 122.143 120.090 2.053 RESID 33 (R): HA 3.493 3.493 3.956 -0.463 RESID 33 (R): CA 58.431 58.431 59.506 -1.075 RESID 33 (R): CB 27.232 27.232 29.971 -2.739 RESID 33 (R): H 8.507 8.507 7.787 0.720 RESID 34 (D): N 120.971 120.971 118.009 2.962 RESID 34 (D): HA 4.256 4.256 4.431 -0.175 RESID 34 (D): CA 55.100 55.100 57.101 -2.001 RESID 34 (D): CB 38.076 38.076 41.099 -3.023 RESID 34 (D): H 8.633 8.633 7.653 0.980 RESID 35 (E): N 119.918 119.918 120.023 -0.105 RESID 35 (E): HA 4.064 4.064 4.053 0.011 RESID 35 (E): CA 56.431 56.431 59.091 -2.660 RESID 35 (E): CB 26.860 26.860 29.379 -2.519 RESID 35 (E): H 8.184 8.184 7.870 0.314 RESID 36 (C): N 114.288 114.288 118.116 -3.828 RESID 36 (C): HA 4.374 4.374 4.698 -0.324 RESID 36 (C): CA 62.543 62.543 61.359 1.184 RESID 36 (C): CB 24.910 24.910 27.664 -2.754 RESID 36 (C): H 8.584 8.584 8.129 0.455 RESID 37 (S): N 114.987 114.987 116.854 -1.867 RESID 37 (S): HA 5.135 5.135 4.607 0.528 RESID 37 (S): CA 58.124 58.124 60.720 -2.596 RESID 37 (S): CB 60.481 60.481 62.833 -2.352 RESID 37 (S): H 8.164 8.164 7.920 0.244 RESID 38 (K): N 119.574 119.574 119.532 0.042 RESID 38 (K): HA 3.804 3.804 3.983 -0.179 RESID 38 (K): CA 55.490 55.490 57.977 -2.487 RESID 38 (K): CB 29.371 29.371 32.019 -2.648 RESID 38 (K): H 7.111 7.111 7.611 -0.500 RESID 39 (Y): N 116.372 116.372 115.456 0.916 RESID 39 (Y): HA 4.304 4.304 4.576 -0.272 RESID 39 (Y): CA 55.924 55.924 57.550 -1.626 RESID 39 (Y): CB 37.122 37.122 40.148 -3.026 RESID 39 (Y): H 7.576 7.576 7.821 -0.245 RESID 40 (G): N 103.718 103.718 104.643 -0.925 RESID 40 (G): CA 42.186 42.186 45.136 -2.950 RESID 40 (G): H 7.380 7.380 7.371 0.009 RESID 41 (L): N 118.877 118.877 123.169 -4.292 RESID 41 (L): HA 4.332 4.332 4.847 -0.515 RESID 41 (L): CA 53.070 53.070 53.590 -0.520 RESID 41 (L): CB 39.959 39.959 42.379 -2.420 RESID 41 (L): H 8.260 8.260 8.704 -0.444 RESID 42 (V): N 127.032 127.032 127.467 -0.435 RESID 42 (V): HA 3.507 3.507 3.899 -0.392 RESID 42 (V): CA 59.948 59.948 63.646 -3.698 RESID 42 (V): CB 30.002 30.002 31.634 -1.632 RESID 42 (V): H 8.598 8.598 8.723 -0.125 RESID 43 (K): N 130.977 130.977 129.062 1.915 RESID 43 (K): HA 4.126 4.126 4.158 -0.032 RESID 43 (K): CA 55.022 55.022 58.495 -3.473 RESID 43 (K): CB 32.093 32.093 33.331 -1.238 RESID 43 (K): H 9.307 9.307 8.942 0.365 RESID 44 (S): N 110.453 110.453 108.608 1.845 RESID 44 (S): HA 4.492 4.492 4.656 -0.164 RESID 44 (S): CA 55.890 55.890 57.457 -1.567 RESID 44 (S): CB 62.940 62.940 65.282 -2.342 RESID 44 (S): H 7.938 7.938 7.496 0.442 RESID 45 (I): N 118.542 118.542 119.599 -1.057 RESID 45 (I): HA 5.050 5.050 4.818 0.232 RESID 45 (I): CA 57.531 57.531 60.690 -3.159 RESID 45 (I): CB 40.320 40.320 41.580 -1.260 RESID 45 (I): H 8.136 8.136 8.209 -0.073 RESID 46 (E): N 125.456 125.456 125.823 -0.367 RESID 46 (E): HA 4.700 4.700 4.693 0.007 RESID 46 (E): CA 52.467 52.467 54.941 -2.474 RESID 46 (E): CB 30.763 30.763 32.328 -1.565 RESID 46 (E): H 9.364 9.364 9.098 0.266 RESID 47 (I): N 122.471 122.471 127.291 -4.820 RESID 47 (I): HA 4.705 4.705 4.614 0.091 RESID 47 (I): CA 56.335 56.335 58.248 -1.913 RESID 47 (I): CB 36.788 36.788 38.697 -1.909 RESID 47 (I): H 8.672 8.672 8.560 0.112 RESID 48 (P): CB 29.876 29.876 31.780 -1.904 RESID 49 (R): N 120.907 120.907 126.034 -5.127 RESID 49 (R): HA 4.707 4.707 4.548 0.159 RESID 49 (R): CB 29.928 29.928 28.352 1.576 RESID 49 (R): H 7.944 7.944 8.249 -0.305 RESID 50 (P): HA 4.392 4.392 4.320 0.072 RESID 50 (P): CA 60.628 60.628 62.618 -1.990 RESID 50 (P): CB 29.626 29.626 32.601 -2.975 RESID 51 (V): N 121.425 121.425 120.908 0.517 RESID 51 (V): HA 3.987 3.987 4.226 -0.239 RESID 51 (V): CA 58.857 58.857 61.231 -2.374 RESID 51 (V): CB 32.238 32.238 33.085 -0.847 RESID 51 (V): H 7.992 7.992 8.379 -0.387 RESID 52 (D): N 127.160 127.160 129.243 -2.083 RESID 52 (D): HA 4.237 4.237 4.305 -0.068 RESID 52 (D): CA 53.288 53.288 54.625 -1.337 RESID 52 (D): CB 37.950 37.950 40.406 -2.456 RESID 52 (D): H 8.746 8.746 8.959 -0.213 RESID 53 (G): N 108.483 108.483 103.327 5.156 RESID 53 (G): CA 42.974 42.974 45.214 -2.240 RESID 53 (G): H 8.589 8.589 8.102 0.487 RESID 54 (V): N 120.874 120.874 122.301 -1.427 RESID 54 (V): HA 4.159 4.159 4.175 -0.016 RESID 54 (V): CA 58.489 58.489 61.407 -2.918 RESID 54 (V): CB 32.033 32.033 32.923 -0.890 RESID 54 (V): H 7.804 7.804 7.682 0.122 RESID 55 (E): N 126.140 126.140 125.426 0.714 RESID 55 (E): HA 4.173 4.173 4.196 -0.023 RESID 55 (E): CA 53.696 53.696 56.696 -3.000 RESID 55 (E): CB 26.760 26.760 29.968 -3.208 RESID 55 (E): H 8.578 8.578 8.593 -0.015 RESID 56 (V): N 124.648 124.648 116.245 8.403 RESID 56 (V): HA 4.355 4.355 4.570 -0.215 RESID 56 (V): CA 57.070 57.070 57.840 -0.770 RESID 56 (V): CB 29.806 29.806 34.195 -4.389 RESID 56 (V): H 7.661 7.661 7.858 -0.197 RESID 57 (P): HA 4.117 4.117 4.145 -0.028 RESID 57 (P): CA 61.241 61.241 63.638 -2.397 RESID 57 (P): CB 29.245 29.245 31.154 -1.909 RESID 58 (G): N 109.755 109.755 111.673 -1.918 RESID 58 (G): CA 42.847 42.847 45.110 -2.263 RESID 58 (G): H 8.577 8.577 8.274 0.303 RESID 59 (C): N 118.400 118.400 120.090 -1.690 RESID 59 (C): HA 4.055 4.055 4.273 -0.218 RESID 59 (C): CA 59.324 59.324 60.939 -1.615 RESID 59 (C): CB 24.178 24.178 28.438 -4.260 RESID 59 (C): H 7.631 7.631 7.438 0.193 RESID 60 (G): N 119.002 119.002 112.612 6.390 RESID 60 (G): CA 42.139 42.139 45.620 -3.481 RESID 60 (G): H 10.447 10.447 8.829 1.618 RESID 61 (K): N 122.250 122.250 118.635 3.615 RESID 61 (K): HA 4.331 4.331 5.112 -0.781 RESID 61 (K): CA 52.944 52.944 54.369 -1.425 RESID 61 (K): CB 33.173 33.173 35.529 -2.356 RESID 61 (K): H 8.233 8.233 7.229 1.004 RESID 62 (I): N 118.312 118.312 118.538 -0.226 RESID 62 (I): HA 4.296 4.296 4.445 -0.149 RESID 62 (I): CA 57.386 57.386 59.418 -2.032 RESID 62 (I): CB 39.003 39.003 41.642 -2.639 RESID 62 (I): H 7.272 7.272 7.749 -0.477 RESID 63 (F): N 125.445 125.445 123.241 2.204 RESID 63 (F): HA 5.300 5.300 5.686 -0.386 RESID 63 (F): CA 53.494 53.494 55.726 -2.232 RESID 63 (F): CB 39.791 39.791 42.206 -2.415 RESID 63 (F): H 8.876 8.876 8.516 0.360 RESID 64 (V): N 122.504 122.504 118.773 3.731 RESID 64 (V): HA 4.320 4.320 4.761 -0.441 RESID 64 (V): CA 58.528 58.528 59.886 -1.359 RESID 64 (V): CB 32.571 32.571 36.169 -3.598 RESID 64 (V): H 9.161 9.161 8.805 0.356 RESID 65 (E): N 127.687 127.687 124.803 2.884 RESID 65 (E): HA 4.677 4.677 4.792 -0.115 RESID 65 (E): CA 51.445 51.445 53.903 -2.458 RESID 65 (E): CB 28.559 28.559 33.212 -4.652 RESID 65 (E): H 8.601 8.601 8.319 0.282 RESID 66 (F): N 126.672 126.672 121.664 5.008 RESID 66 (F): HA 5.093 5.093 5.709 -0.616 RESID 66 (F): CA 55.185 55.185 55.717 -0.531 RESID 66 (F): CB 39.141 39.141 42.545 -3.404 RESID 66 (F): H 9.352 9.352 8.909 0.443 RESID 67 (T): N 109.616 109.616 110.743 -1.127 RESID 67 (T): HA 4.248 4.248 4.374 -0.126 RESID 67 (T): CA 60.963 60.963 62.726 -1.763 RESID 67 (T): CB 66.974 66.974 69.062 -2.088 RESID 67 (T): H 9.072 9.072 8.747 0.325 RESID 68 (S): N 111.776 111.776 114.592 -2.816 RESID 68 (S): HA 4.922 4.922 4.961 -0.039 RESID 68 (S): CA 53.411 53.411 56.958 -3.547 RESID 68 (S): CB 63.507 63.507 66.502 -2.995 RESID 68 (S): H 7.511 7.511 7.461 0.050 RESID 69 (V): N 123.476 123.476 122.811 0.665 RESID 69 (V): HA 3.405 3.405 3.911 -0.506 RESID 69 (V): CA 62.588 62.588 65.572 -2.984 RESID 69 (V): CB 28.878 28.878 31.558 -2.680 RESID 69 (V): H 8.854 8.854 9.046 -0.192 RESID 70 (F): N 119.530 119.530 118.427 1.103 RESID 70 (F): HA 4.229 4.229 4.125 0.104 RESID 70 (F): CA 57.902 57.902 62.509 -4.607 RESID 70 (F): CB 36.263 36.263 38.532 -2.269 RESID 70 (F): H 7.673 7.673 8.313 -0.640 RESID 71 (D): N 120.024 120.024 119.468 0.556 RESID 71 (D): HA 4.176 4.176 4.422 -0.246 RESID 71 (D): CA 54.306 54.306 57.042 -2.736 RESID 71 (D): CB 37.867 37.867 40.171 -2.304 RESID 71 (D): H 7.585 7.585 7.870 -0.285 RESID 72 (C): N 119.689 119.689 120.271 -0.582 RESID 72 (C): HA 2.796 2.796 3.221 -0.425 RESID 72 (C): CA 57.147 57.147 63.124 -5.977 RESID 72 (C): CB 25.349 25.349 27.688 -2.339 RESID 72 (C): H 7.087 7.087 8.114 -1.027 RESID 73 (Q): N 117.350 117.350 118.592 -1.242 RESID 73 (Q): HA 4.406 4.406 4.014 0.392 RESID 73 (Q): CA 56.361 56.361 59.019 -2.658 RESID 73 (Q): CB 26.883 26.883 28.644 -1.761 RESID 73 (Q): H 8.478 8.478 8.232 0.246 RESID 74 (K): N 119.692 119.692 119.405 0.287 RESID 74 (K): HA 3.774 3.774 4.062 -0.288 RESID 74 (K): CA 56.827 56.827 59.030 -2.203 RESID 74 (K): CB 29.502 29.502 32.371 -2.869 RESID 74 (K): H 7.468 7.468 7.677 -0.209 RESID 75 (A): N 124.287 124.287 122.765 1.522 RESID 75 (A): HA 2.595 2.595 3.427 -0.832 RESID 75 (A): CA 51.696 51.696 54.917 -3.221 RESID 75 (A): CB 17.091 17.091 17.976 -0.885 RESID 75 (A): H 7.549 7.549 8.143 -0.594 RESID 76 (M): N 118.919 118.919 118.816 0.103 RESID 76 (M): HA 3.490 3.490 3.719 -0.229 RESID 76 (M): CA 56.956 56.956 59.239 -2.283 RESID 76 (M): CB 28.966 28.966 32.465 -3.499 RESID 76 (M): H 8.700 8.700 8.271 0.429 RESID 77 (Q): N 118.282 118.282 116.668 1.614 RESID 77 (Q): HA 3.856 3.856 4.057 -0.201 RESID 77 (Q): CA 55.700 55.700 57.968 -2.268 RESID 77 (Q): CB 25.781 25.781 28.630 -2.849 RESID 77 (Q): H 7.798 7.798 7.798 0.000 RESID 78 (G): N 106.137 106.137 106.194 -0.057 RESID 78 (G): CA 43.748 43.748 46.516 -2.768 RESID 78 (G): H 7.797 7.797 7.957 -0.160 RESID 79 (L): N 118.753 118.753 117.171 1.582 RESID 79 (L): HA 4.190 4.190 4.478 -0.288 RESID 79 (L): CA 53.263 53.263 53.370 -0.107 RESID 79 (L): CB 40.914 40.914 42.805 -1.891 RESID 79 (L): H 8.039 8.039 7.218 0.821 RESID 80 (T): N 114.360 114.360 117.326 -2.966 RESID 80 (T): HA 3.550 3.550 3.864 -0.314 RESID 80 (T): CA 63.539 63.539 65.281 -1.742 RESID 80 (T): CB 66.102 66.102 68.601 -2.499 RESID 80 (T): H 7.177 7.177 7.657 -0.480 RESID 81 (G): N 115.554 115.554 115.485 0.069 RESID 81 (G): CA 42.993 42.993 44.711 -1.718 RESID 81 (G): H 8.680 8.680 8.727 -0.047 RESID 82 (R): N 120.945 120.945 122.066 -1.121 RESID 82 (R): HA 4.093 4.093 4.324 -0.231 RESID 82 (R): CA 53.446 53.446 56.657 -3.211 RESID 82 (R): CB 28.148 28.148 31.372 -3.224 RESID 82 (R): H 7.520 7.520 7.915 -0.395 RESID 83 (K): N 121.584 121.584 118.311 3.273 RESID 83 (K): HA 5.008 5.008 5.231 -0.223 RESID 83 (K): CA 52.722 52.722 55.378 -2.656 RESID 83 (K): CB 31.590 31.590 34.306 -2.716 RESID 83 (K): H 8.165 8.165 8.466 -0.301 RESID 84 (F): N 125.104 125.104 122.241 2.863 RESID 84 (F): HA 4.437 4.437 4.672 -0.235 RESID 84 (F): CA 54.773 54.773 56.989 -2.216 RESID 84 (F): CB 39.087 39.087 39.592 -0.505 RESID 84 (F): H 8.656 8.656 9.178 -0.522 RESID 85 (A): N 127.849 127.849 122.491 5.358 RESID 85 (A): HA 3.768 3.768 4.211 -0.443 RESID 85 (A): CA 51.048 51.048 52.974 -1.926 RESID 85 (A): CB 14.121 14.121 19.458 -5.337 RESID 85 (A): H 8.831 8.831 7.879 0.952 RESID 86 (N): N 113.065 113.065 116.871 -3.806 RESID 86 (N): HA 4.359 4.359 4.771 -0.412 RESID 86 (N): CA 51.409 51.409 53.373 -1.964 RESID 86 (N): CB 35.722 35.722 39.916 -4.194 RESID 86 (N): H 8.406 8.406 8.757 -0.351 RESID 87 (R): N 121.167 121.167 120.554 0.613 RESID 87 (R): HA 4.521 4.521 4.635 -0.114 RESID 87 (R): CA 52.786 52.786 54.471 -1.685 RESID 87 (R): CB 29.880 29.880 32.875 -2.995 RESID 87 (R): H 8.250 8.250 7.874 0.376 RESID 88 (V): N 121.437 121.437 122.262 -0.825 RESID 88 (V): HA 4.274 4.274 4.164 0.110 RESID 88 (V): CA 59.281 59.281 62.589 -3.308 RESID 88 (V): CB 30.290 30.290 31.500 -1.210 RESID 88 (V): H 8.279 8.279 8.433 -0.154 RESID 89 (V): N 127.754 127.754 128.314 -0.560 RESID 89 (V): HA 4.112 4.112 4.096 0.016 RESID 89 (V): CA 61.131 61.131 63.213 -2.082 RESID 89 (V): CB 30.108 30.108 32.533 -2.425 RESID 89 (V): H 8.601 8.601 8.700 -0.099 RESID 90 (V): N 127.874 127.874 124.831 3.043 RESID 90 (V): HA 4.321 4.321 4.373 -0.052 RESID 90 (V): CA 58.489 58.489 60.438 -1.950 RESID 90 (V): CB 32.346 32.346 34.994 -2.648 RESID 90 (V): H 7.866 7.866 7.939 -0.073 RESID 91 (T): N 114.187 114.187 116.192 -2.005 RESID 91 (T): HA 5.528 5.528 5.189 0.339 RESID 91 (T): CA 56.193 56.193 59.809 -3.616 RESID 91 (T): CB 69.553 69.553 71.047 -1.494 RESID 91 (T): H 8.119 8.119 8.148 -0.029 RESID 92 (K): N 116.111 116.111 121.069 -4.958 RESID 92 (K): HA 4.346 4.346 4.628 -0.282 RESID 92 (K): CA 52.654 52.654 54.252 -1.599 RESID 92 (K): CB 33.887 33.887 36.781 -2.893 RESID 92 (K): H 8.199 8.199 8.728 -0.529 RESID 93 (Y): N 121.017 121.017 119.795 1.222 RESID 93 (Y): HA 4.960 4.960 4.619 0.341 RESID 93 (Y): CA 56.410 56.410 59.888 -3.478 RESID 93 (Y): CB 36.540 36.540 39.285 -2.745 RESID 93 (Y): H 8.450 8.450 8.609 -0.159 RESID 94 (C): N 119.566 119.566 118.583 0.983 RESID 94 (C): HA 4.812 4.812 4.861 -0.049 RESID 94 (C): CA 54.001 54.001 57.316 -3.315 RESID 94 (C): CB 27.586 27.586 30.399 -2.813 RESID 94 (C): H 8.614 8.614 8.775 -0.161 RESID 95 (D): N 128.707 128.707 121.175 7.532 RESID 95 (D): HA 4.837 4.837 4.954 -0.117 RESID 95 (D): CA 50.010 50.010 52.462 -2.453 RESID 95 (D): CB 39.716 39.716 42.028 -2.312 RESID 95 (D): H 8.969 8.969 8.502 0.467 RESID 96 (P): CB 29.735 29.735 32.505 -2.770 RESID 97 (D): N 118.102 118.102 119.483 -1.381 RESID 97 (D): HA 4.429 4.429 4.567 -0.138 RESID 97 (D): CA 55.041 55.041 57.404 -2.363 RESID 97 (D): CB 37.759 37.759 40.434 -2.675 RESID 97 (D): H 8.189 8.189 8.568 -0.379 RESID 98 (S): N 116.394 116.394 112.649 3.745 RESID 98 (S): HA 3.961 3.961 4.267 -0.306 RESID 98 (S): CA 59.519 59.519 60.219 -0.700 RESID 98 (S): H 7.792 7.792 8.537 -0.745 RESID 99 (Y): N 121.890 121.890 121.964 -0.074 RESID 99 (Y): HA 3.742 3.742 4.331 -0.589 RESID 99 (Y): CA 58.797 58.797 60.337 -1.540 RESID 99 (Y): CB 36.175 36.175 38.941 -2.766 RESID 99 (Y): H 7.625 7.625 7.261 0.364 RESID 100 (H): N 118.065 118.065 116.023 2.042 RESID 100 (H): HA 4.130 4.130 4.531 -0.401 RESID 100 (H): CA 55.608 55.608 57.488 -1.880 RESID 100 (H): CB 25.794 25.794 29.815 -4.021 RESID 100 (H): H 8.425 8.425 7.966 0.459 RESID 101 (R): N 116.756 116.756 118.343 -1.587 RESID 101 (R): HA 4.101 4.101 4.623 -0.522 RESID 101 (R): CA 53.641 53.641 54.594 -0.953 RESID 101 (R): CB 28.109 28.109 32.468 -4.359 RESID 101 (R): H 7.406 7.406 7.190 0.216 RESID 102 (R): N 115.254 115.254 119.273 -4.019 RESID 102 (R): HA 2.300 2.300 2.903 -0.603 RESID 102 (R): CA 53.586 53.586 54.825 -1.239 RESID 102 (R): CB 25.084 25.084 30.609 -5.525 RESID 102 (R): H 7.297 7.297 8.232 -0.935 RESID 103 (D): N 119.588 119.588 122.284 -2.696 RESID 103 (D): HA 4.346 4.346 4.484 -0.138 RESID 103 (D): CA 49.581 49.581 53.911 -4.330 RESID 103 (D): CB 37.749 37.749 39.635 -1.886 RESID 103 (D): H 7.467 7.467 8.073 -0.606 RESID 104 (F): N 120.438 120.438 120.432 0.006 RESID 104 (F): HA 4.340 4.340 4.468 -0.128 RESID 104 (F): CA 52.701 52.701 58.189 -5.488 RESID 104 (F): CB 36.842 36.842 38.829 -1.987 RESID 104 (F): H 7.138 7.138 7.215 -0.077 N HA C CA CB H RESID 3 (H): -1.427 0.218 ----- -4.304 -3.018 -0.306 RESID 4 (P): ----- -1.288 ----- -2.534 -2.160 ----- RESID 5 (T): 0.593 -0.119 ----- -2.708 -1.616 -1.366 RESID 6 (E): -6.054 -0.269 ----- -1.089 -2.594 1.256 RESID 7 (V): 3.982 -0.038 ----- -1.040 -4.591 0.963 RESID 8 (L): 5.308 -0.508 ----- -3.752 -2.931 0.455 RESID 9 (C): 2.369 -0.416 ----- -3.508 -4.245 -0.142 RESID 10 (L): -1.054 -0.852 ----- -1.849 -3.561 0.090 RESID 11 (M): 3.722 -0.378 ----- -1.198 -2.720 0.562 RESID 12 (N): -0.442 -0.011 ----- -3.661 -1.387 -0.319 RESID 13 (M): 0.520 -0.310 ----- -2.639 -1.740 0.343 RESID 14 (V): -0.623 0.042 ----- -4.062 -2.193 -0.640 RESID 15 (L): 4.775 -0.125 ----- -2.737 -3.587 -0.013 RESID 16 (P): ----- -0.549 ----- -7.857 -2.450 ----- RESID 17 (E): 4.488 -0.360 ----- -1.536 -2.769 -0.261 RESID 18 (E): -6.583 -0.635 ----- 0.212 -4.626 1.005 RESID 19 (L): -8.193 -0.251 ----- -3.356 -1.640 -0.792 RESID 20 (L): -0.345 -0.286 ----- -1.413 -1.489 -0.639 RESID 21 (D): 0.307 0.122 ----- -3.673 -0.151 -0.187 RESID 22 (D): 0.393 0.063 ----- -1.952 -2.807 0.130 RESID 23 (E): -0.045 -0.025 ----- -2.670 -3.091 -0.305 RESID 24 (E): 2.208 -0.367 ----- -2.672 -2.960 -0.192 RESID 25 (Y): -0.286 -0.117 ----- -2.287 -2.474 0.688 RESID 26 (E): -1.617 -0.389 ----- -2.632 -3.479 0.041 RESID 27 (E): -1.585 -0.105 ----- -2.866 -3.490 -0.102 RESID 28 (I): 1.632 -0.007 ----- -2.977 -2.656 -0.393 RESID 29 (V): 1.083 -0.446 ----- -1.822 -1.705 0.180 RESID 30 (E): -3.036 -0.227 ----- -2.820 -3.003 -0.204 RESID 31 (D): 0.016 0.009 ----- -2.806 -3.491 0.333 RESID 32 (V): 1.401 -0.014 ----- -1.489 -2.823 0.936 RESID 33 (R): 2.053 -0.463 ----- -1.075 -2.739 0.720 RESID 34 (D): 2.962 -0.175 ----- -2.001 -3.023 0.980 RESID 35 (E): -0.105 0.011 ----- -2.660 -2.519 0.314 RESID 36 (C): -3.828 -0.324 ----- 1.184 -2.754 0.455 RESID 37 (S): -1.867 0.528 ----- -2.596 -2.352 0.244 RESID 38 (K): 0.042 -0.179 ----- -2.487 -2.648 -0.500 RESID 39 (Y): 0.916 -0.272 ----- -1.626 -3.026 -0.245 RESID 40 (G): -0.925 ----- ----- -2.950 ----- 0.009 RESID 41 (L): -4.292 -0.515 ----- -0.520 -2.420 -0.444 RESID 42 (V): -0.435 -0.392 ----- -3.698 -1.632 -0.125 RESID 43 (K): 1.915 -0.032 ----- -3.473 -1.238 0.365 RESID 44 (S): 1.845 -0.164 ----- -1.567 -2.342 0.442 RESID 45 (I): -1.057 0.232 ----- -3.159 -1.260 -0.073 RESID 46 (E): -0.367 0.007 ----- -2.474 -1.565 0.266 RESID 47 (I): -4.820 0.091 ----- -1.913 -1.909 0.112 RESID 48 (P): ----- ----- ----- ----- -1.904 ----- RESID 49 (R): -5.127 0.159 ----- ----- 1.576 -0.305 RESID 50 (P): ----- 0.072 ----- -1.990 -2.975 ----- RESID 51 (V): 0.517 -0.239 ----- -2.374 -0.847 -0.387 RESID 52 (D): -2.083 -0.068 ----- -1.337 -2.456 -0.213 RESID 53 (G): 5.156 ----- ----- -2.240 ----- 0.487 RESID 54 (V): -1.427 -0.016 ----- -2.918 -0.890 0.122 RESID 55 (E): 0.714 -0.023 ----- -3.000 -3.208 -0.015 RESID 56 (V): 8.403 -0.215 ----- -0.770 -4.389 -0.197 RESID 57 (P): ----- -0.028 ----- -2.397 -1.909 ----- RESID 58 (G): -1.918 ----- ----- -2.263 ----- 0.303 RESID 59 (C): -1.690 -0.218 ----- -1.615 -4.260 0.193 RESID 60 (G): 6.390 ----- ----- -3.481 ----- 1.618 RESID 61 (K): 3.615 -0.781 ----- -1.425 -2.356 1.004 RESID 62 (I): -0.226 -0.149 ----- -2.032 -2.639 -0.477 RESID 63 (F): 2.204 -0.386 ----- -2.232 -2.415 0.360 RESID 64 (V): 3.731 -0.441 ----- -1.359 -3.598 0.356 RESID 65 (E): 2.884 -0.115 ----- -2.458 -4.652 0.282 RESID 66 (F): 5.008 -0.616 ----- -0.531 -3.404 0.443 RESID 67 (T): -1.127 -0.126 ----- -1.763 -2.088 0.325 RESID 68 (S): -2.816 -0.039 ----- -3.547 -2.995 0.050 RESID 69 (V): 0.665 -0.506 ----- -2.984 -2.680 -0.192 RESID 70 (F): 1.103 0.104 ----- -4.607 -2.269 -0.640 RESID 71 (D): 0.556 -0.246 ----- -2.736 -2.304 -0.285 RESID 72 (C): -0.582 -0.425 ----- -5.977 -2.339 -1.027 RESID 73 (Q): -1.242 0.392 ----- -2.658 -1.761 0.246 RESID 74 (K): 0.287 -0.288 ----- -2.203 -2.869 -0.209 RESID 75 (A): 1.522 -0.832 ----- -3.221 -0.885 -0.594 RESID 76 (M): 0.103 -0.229 ----- -2.283 -3.499 0.429 RESID 77 (Q): 1.614 -0.201 ----- -2.268 -2.849 0.000 RESID 78 (G): -0.057 ----- ----- -2.768 ----- -0.160 RESID 79 (L): 1.582 -0.288 ----- -0.107 -1.891 0.821 RESID 80 (T): -2.966 -0.314 ----- -1.742 -2.499 -0.480 RESID 81 (G): 0.069 ----- ----- -1.718 ----- -0.047 RESID 82 (R): -1.121 -0.231 ----- -3.211 -3.224 -0.395 RESID 83 (K): 3.273 -0.223 ----- -2.656 -2.716 -0.301 RESID 84 (F): 2.863 -0.235 ----- -2.216 -0.505 -0.522 RESID 85 (A): 5.358 -0.443 ----- -1.926 -5.337 0.952 RESID 86 (N): -3.806 -0.412 ----- -1.964 -4.194 -0.351 RESID 87 (R): 0.613 -0.114 ----- -1.685 -2.995 0.376 RESID 88 (V): -0.825 0.110 ----- -3.308 -1.210 -0.154 RESID 89 (V): -0.560 0.016 ----- -2.082 -2.425 -0.099 RESID 90 (V): 3.043 -0.052 ----- -1.950 -2.648 -0.073 RESID 91 (T): -2.005 0.339 ----- -3.616 -1.494 -0.029 RESID 92 (K): -4.958 -0.282 ----- -1.599 -2.893 -0.529 RESID 93 (Y): 1.222 0.341 ----- -3.478 -2.745 -0.159 RESID 94 (C): 0.983 -0.049 ----- -3.315 -2.813 -0.161 RESID 95 (D): 7.532 -0.117 ----- -2.453 -2.312 0.467 RESID 96 (P): ----- ----- ----- ----- -2.770 ----- RESID 97 (D): -1.381 -0.138 ----- -2.363 -2.675 -0.379 RESID 98 (S): 3.745 -0.306 ----- -0.700 ----- -0.745 RESID 99 (Y): -0.074 -0.589 ----- -1.540 -2.766 0.364 RESID 100 (H): 2.042 -0.401 ----- -1.880 -4.021 0.459 RESID 101 (R): -1.587 -0.522 ----- -0.953 -4.359 0.216 RESID 102 (R): -4.019 -0.603 ----- -1.239 -5.525 -0.935 RESID 103 (D): -2.696 -0.138 ----- -4.330 -1.886 -0.606 RESID 104 (F): 0.006 -0.128 ----- -5.488 -1.987 -0.077 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 96 Average Difference: -0.271 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 94 Average Difference: 0.208 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.714 ppm Count: 100 Average Difference: 2.422 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 2.822 ppm Count: 95 Average Difference: 2.607 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 96 Average Difference: -0.029 +/- 0.516 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.488 -2.031 RESID 3 (H): N 118.891 118.891 118.238 0.653 RESID 3 (H): HA 4.833 4.833 4.644 0.189 RESID 3 (H): CA 50.518 50.518 53.232 -2.714 RESID 3 (H): CB 26.412 26.412 29.646 -3.234 RESID 3 (H): H 8.079 8.079 8.017 0.062 RESID 4 (P): HA 2.016 2.016 3.574 -1.558 RESID 4 (P): CA 59.967 59.967 62.551 -2.584 RESID 4 (P): CB 29.938 29.938 31.791 -1.853 RESID 5 (T): N 113.236 113.236 111.108 2.128 RESID 5 (T): HA 4.430 4.430 4.589 -0.159 RESID 5 (T): CA 56.748 56.748 59.587 -2.839 RESID 5 (T): CB 69.859 69.859 71.796 -1.937 RESID 5 (T): H 6.242 6.242 7.431 -1.189 RESID 6 (E): N 114.417 114.417 120.260 -5.843 RESID 6 (E): HA 4.175 4.175 4.216 -0.041 RESID 6 (E): CA 55.424 55.424 57.660 -2.236 RESID 6 (E): CB 26.129 26.129 29.218 -3.089 RESID 6 (E): H 10.185 10.185 8.783 1.402 RESID 7 (V): N 119.290 119.290 118.989 0.301 RESID 7 (V): HA 5.038 5.038 4.513 0.525 RESID 7 (V): CA 58.276 58.276 61.815 -3.539 RESID 7 (V): CB 30.522 30.522 34.169 -3.647 RESID 7 (V): H 8.270 8.270 7.278 0.992 RESID 8 (L): N 130.138 130.138 129.848 0.290 RESID 8 (L): HA 4.641 4.641 5.356 -0.715 RESID 8 (L): CA 49.788 49.788 53.378 -3.590 RESID 8 (L): CB 43.885 43.885 46.330 -2.445 RESID 8 (L): H 9.316 9.316 9.082 0.234 RESID 9 (C): N 123.769 123.769 125.613 -1.844 RESID 9 (C): HA 5.039 5.039 5.192 -0.153 RESID 9 (C): CA 53.248 53.248 56.197 -2.949 RESID 9 (C): CB 26.228 26.228 30.181 -3.953 RESID 9 (C): H 8.902 8.902 9.206 -0.304 RESID 10 (L): N 127.313 127.313 127.271 0.042 RESID 10 (L): HA 4.584 4.584 5.034 -0.450 RESID 10 (L): CA 51.368 51.368 53.170 -1.802 RESID 10 (L): CB 40.709 40.709 43.179 -2.470 RESID 10 (L): H 9.203 9.203 8.869 0.334 RESID 11 (M): N 124.158 124.158 123.433 0.725 RESID 11 (M): HA 4.481 4.481 4.678 -0.197 RESID 11 (M): CA 52.655 52.655 54.119 -1.464 RESID 11 (M): CB 33.156 33.156 34.444 -1.288 RESID 11 (M): H 9.161 9.161 8.725 0.436 RESID 12 (N): N 114.067 114.067 113.459 0.608 RESID 12 (N): HA 4.281 4.281 4.327 -0.046 RESID 12 (N): CA 51.685 51.685 54.680 -2.995 RESID 12 (N): CB 35.314 35.314 36.320 -1.006 RESID 12 (N): H 8.842 8.842 8.836 0.006 RESID 13 (M): N 118.202 118.202 117.246 0.956 RESID 13 (M): HA 3.952 3.952 4.278 -0.326 RESID 13 (M): CA 55.132 55.132 58.221 -3.090 RESID 13 (M): CB 31.944 31.944 34.323 -2.379 RESID 13 (M): H 8.519 8.519 8.070 0.449 RESID 14 (V): N 110.436 110.436 109.934 0.502 RESID 14 (V): HA 4.452 4.452 4.852 -0.400 RESID 14 (V): CA 55.821 55.821 59.327 -3.506 RESID 14 (V): CB 32.754 32.754 34.889 -2.135 RESID 14 (V): H 6.949 6.949 7.273 -0.324 RESID 15 (L): N 123.248 123.248 120.854 2.394 RESID 15 (L): HA 4.779 4.779 4.859 -0.080 RESID 15 (L): CA 48.881 48.881 51.991 -3.110 RESID 15 (L): CB 39.500 39.500 42.510 -3.010 RESID 15 (L): H 8.346 8.346 8.850 -0.504 RESID 16 (P): HA 3.883 3.883 4.370 -0.487 RESID 16 (P): CA 56.106 56.106 64.262 -8.156 RESID 16 (P): CB 29.513 29.513 31.863 -2.350 RESID 17 (E): N 119.496 119.496 114.452 5.044 RESID 17 (E): HA 4.111 4.111 4.487 -0.376 RESID 17 (E): CA 54.495 54.495 56.462 -1.968 RESID 17 (E): CB 26.888 26.888 29.118 -2.230 RESID 17 (E): H 7.754 7.754 8.249 -0.495 RESID 18 (E): N 112.697 112.697 118.672 -5.975 RESID 18 (E): HA 3.978 3.978 4.493 -0.515 RESID 18 (E): CA 56.285 56.285 56.053 0.232 RESID 18 (E): CB 26.076 26.076 31.544 -5.468 RESID 18 (E): H 8.975 8.975 7.904 1.071 RESID 19 (L): N 113.096 113.096 124.094 -10.998 RESID 19 (L): HA 4.419 4.419 4.337 0.082 RESID 19 (L): CA 50.949 50.949 55.458 -4.509 RESID 19 (L): CB 40.343 40.343 40.373 -0.031 RESID 19 (L): H 7.266 7.266 7.738 -0.472 RESID 20 (L): N 119.130 119.130 119.846 -0.716 RESID 20 (L): HA 4.038 4.038 4.598 -0.560 RESID 20 (L): CA 54.002 54.002 54.849 -0.847 RESID 20 (L): CB 40.266 40.266 43.594 -3.328 RESID 20 (L): H 7.102 7.102 7.892 -0.790 RESID 21 (D): N 120.713 120.713 121.610 -0.897 RESID 21 (D): HA 4.607 4.607 4.471 0.136 RESID 21 (D): CA 50.806 50.806 55.529 -4.723 RESID 21 (D): CB 40.567 40.567 41.619 -1.052 RESID 21 (D): H 8.071 8.071 8.256 -0.185 RESID 22 (D): N 126.353 126.353 124.145 2.208 RESID 22 (D): HA 4.242 4.242 4.266 -0.024 RESID 22 (D): CA 55.650 55.650 56.810 -1.160 RESID 22 (D): CB 38.083 38.083 40.885 -2.801 RESID 22 (D): H 8.835 8.835 8.865 -0.030 RESID 23 (E): N 119.623 119.623 119.589 0.034 RESID 23 (E): HA 4.066 4.066 4.141 -0.075 RESID 23 (E): CA 56.840 56.840 58.967 -2.127 RESID 23 (E): CB 26.412 26.412 29.046 -2.634 RESID 23 (E): H 8.177 8.177 8.432 -0.255 RESID 24 (E): N 121.959 121.959 120.128 1.831 RESID 24 (E): HA 3.996 3.996 4.093 -0.097 RESID 24 (E): CA 56.361 56.361 58.716 -2.355 RESID 24 (E): CB 26.457 26.457 29.429 -2.972 RESID 24 (E): H 8.218 8.218 8.282 -0.064 RESID 25 (Y): N 119.522 119.522 120.219 -0.697 RESID 25 (Y): HA 3.951 3.951 4.078 -0.127 RESID 25 (Y): CA 59.647 59.647 61.600 -1.953 RESID 25 (Y): CB 36.005 36.005 38.536 -2.531 RESID 25 (Y): H 8.694 8.694 8.387 0.307 RESID 26 (E): N 116.410 116.410 116.971 -0.561 RESID 26 (E): HA 3.702 3.702 4.042 -0.340 RESID 26 (E): CA 56.329 56.329 59.081 -2.752 RESID 26 (E): CB 26.178 26.178 29.426 -3.248 RESID 26 (E): H 7.852 7.852 7.737 0.115 RESID 27 (E): N 118.895 118.895 119.137 -0.242 RESID 27 (E): HA 3.921 3.921 4.103 -0.182 RESID 27 (E): CA 56.445 56.445 58.533 -2.088 RESID 27 (E): CB 26.240 26.240 29.180 -2.940 RESID 27 (E): H 7.555 7.555 7.617 -0.062 RESID 28 (I): N 121.720 121.720 119.009 2.711 RESID 28 (I): HA 3.642 3.642 3.838 -0.196 RESID 28 (I): CA 62.355 62.355 64.204 -1.849 RESID 28 (I): CB 35.066 35.066 37.867 -2.801 RESID 28 (I): H 7.918 7.918 7.608 0.310 RESID 29 (V): N 119.336 119.336 120.706 -1.370 RESID 29 (V): HA 3.035 3.035 3.531 -0.496 RESID 29 (V): CA 64.607 64.607 66.403 -1.795 RESID 29 (V): CB 29.064 29.064 30.939 -1.875 RESID 29 (V): H 7.832 7.832 7.498 0.334 RESID 30 (E): N 116.291 116.291 119.211 -2.920 RESID 30 (E): HA 3.877 3.877 4.014 -0.137 RESID 30 (E): CA 56.061 56.061 59.343 -3.282 RESID 30 (E): CB 26.111 26.111 29.061 -2.950 RESID 30 (E): H 7.405 7.405 7.642 -0.237 RESID 31 (D): N 120.811 120.811 120.275 0.536 RESID 31 (D): HA 4.374 4.374 4.370 0.004 RESID 31 (D): CA 54.532 54.532 57.170 -2.638 RESID 31 (D): CB 37.285 37.285 40.817 -3.532 RESID 31 (D): H 8.471 8.471 7.819 0.652 RESID 32 (V): N 121.006 121.006 118.192 2.814 RESID 32 (V): HA 3.411 3.411 3.657 -0.246 RESID 32 (V): CA 64.215 64.215 64.481 -0.266 RESID 32 (V): CB 28.545 28.545 31.554 -3.009 RESID 32 (V): H 8.655 8.655 7.022 1.633 RESID 33 (R): N 122.143 122.143 120.680 1.463 RESID 33 (R): HA 3.493 3.493 3.851 -0.358 RESID 33 (R): CA 58.431 58.431 60.031 -1.600 RESID 33 (R): CB 27.232 27.232 29.960 -2.728 RESID 33 (R): H 8.507 8.507 8.185 0.322 RESID 34 (D): N 120.971 120.971 118.502 2.469 RESID 34 (D): HA 4.256 4.256 4.263 -0.007 RESID 34 (D): CA 55.100 55.100 57.561 -2.461 RESID 34 (D): CB 38.076 38.076 40.717 -2.641 RESID 34 (D): H 8.633 8.633 7.653 0.980 RESID 35 (E): N 119.918 119.918 118.831 1.087 RESID 35 (E): HA 4.064 4.064 4.067 -0.003 RESID 35 (E): CA 56.431 56.431 58.843 -2.412 RESID 35 (E): CB 26.860 26.860 29.273 -2.413 RESID 35 (E): H 8.184 8.184 7.575 0.609 RESID 36 (C): N 114.288 114.288 118.812 -4.524 RESID 36 (C): HA 4.374 4.374 4.600 -0.226 RESID 36 (C): CA 62.543 62.543 62.000 0.543 RESID 36 (C): CB 24.910 24.910 27.355 -2.445 RESID 36 (C): H 8.584 8.584 7.809 0.775 RESID 37 (S): N 114.987 114.987 116.586 -1.599 RESID 37 (S): HA 5.135 5.135 4.368 0.767 RESID 37 (S): CA 58.124 58.124 61.675 -3.551 RESID 37 (S): CB 60.481 60.481 62.747 -2.266 RESID 37 (S): H 8.164 8.164 7.915 0.249 RESID 38 (K): N 119.574 119.574 120.248 -0.674 RESID 38 (K): HA 3.804 3.804 4.007 -0.203 RESID 38 (K): CA 55.490 55.490 58.770 -3.280 RESID 38 (K): CB 29.371 29.371 32.268 -2.897 RESID 38 (K): H 7.111 7.111 7.592 -0.481 RESID 39 (Y): N 116.372 116.372 116.275 0.097 RESID 39 (Y): HA 4.304 4.304 4.559 -0.255 RESID 39 (Y): CA 55.924 55.924 58.272 -2.348 RESID 39 (Y): CB 37.122 37.122 39.387 -2.265 RESID 39 (Y): H 7.576 7.576 8.069 -0.493 RESID 40 (G): N 103.718 103.718 104.872 -1.154 RESID 40 (G): CA 42.186 42.186 44.544 -2.358 RESID 40 (G): H 7.380 7.380 7.367 0.013 RESID 41 (L): N 118.877 118.877 121.687 -2.810 RESID 41 (L): HA 4.332 4.332 4.702 -0.370 RESID 41 (L): CA 53.070 53.070 53.135 -0.065 RESID 41 (L): CB 39.959 39.959 44.829 -4.870 RESID 41 (L): H 8.260 8.260 8.278 -0.018 RESID 42 (V): N 127.032 127.032 125.943 1.089 RESID 42 (V): HA 3.507 3.507 3.507 0.000 RESID 42 (V): CA 59.948 59.948 61.852 -1.904 RESID 42 (V): CB 30.002 30.002 32.818 -2.816 RESID 42 (V): H 8.598 8.598 8.337 0.261 RESID 43 (K): N 130.977 130.977 127.321 3.656 RESID 43 (K): HA 4.126 4.126 4.335 -0.209 RESID 43 (K): CA 55.022 55.022 57.639 -2.616 RESID 43 (K): CB 32.093 32.093 34.004 -1.911 RESID 43 (K): H 9.307 9.307 9.010 0.297 RESID 44 (S): N 110.453 110.453 111.722 -1.269 RESID 44 (S): HA 4.492 4.492 4.772 -0.280 RESID 44 (S): CA 55.890 55.890 57.892 -2.002 RESID 44 (S): CB 62.940 62.940 66.695 -3.755 RESID 44 (S): H 7.938 7.938 7.690 0.248 RESID 45 (I): N 118.542 118.542 122.257 -3.715 RESID 45 (I): HA 5.050 5.050 4.650 0.400 RESID 45 (I): CA 57.531 57.531 61.049 -3.518 RESID 45 (I): CB 40.320 40.320 40.018 0.302 RESID 45 (I): H 8.136 8.136 8.663 -0.527 RESID 46 (E): N 125.456 125.456 128.023 -2.567 RESID 46 (E): HA 4.700 4.700 4.592 0.108 RESID 46 (E): CA 52.467 52.467 55.663 -3.196 RESID 46 (E): CB 30.763 30.763 30.802 -0.039 RESID 46 (E): H 9.364 9.364 9.225 0.139 RESID 47 (I): N 122.471 122.471 127.553 -5.082 RESID 47 (I): HA 4.705 4.705 4.589 0.116 RESID 47 (I): CA 56.335 56.335 58.272 -1.937 RESID 47 (I): CB 36.788 36.788 38.187 -1.399 RESID 47 (I): H 8.672 8.672 8.218 0.454 RESID 48 (P): CB 29.876 29.876 32.529 -2.653 RESID 49 (R): N 120.907 120.907 119.086 1.821 RESID 49 (R): HA 4.707 4.707 4.952 -0.245 RESID 49 (R): CB 29.928 29.928 31.463 -1.535 RESID 49 (R): H 7.944 7.944 8.224 -0.280 RESID 50 (P): HA 4.392 4.392 4.402 -0.010 RESID 50 (P): CA 60.628 60.628 63.043 -2.415 RESID 50 (P): CB 29.626 29.626 32.612 -2.986 RESID 51 (V): N 121.425 121.425 119.005 2.420 RESID 51 (V): HA 3.987 3.987 4.281 -0.294 RESID 51 (V): CA 58.857 58.857 59.684 -0.827 RESID 51 (V): CB 32.238 32.238 33.801 -1.563 RESID 51 (V): H 7.992 7.992 8.609 -0.617 RESID 52 (D): N 127.160 127.160 125.068 2.092 RESID 52 (D): HA 4.237 4.237 4.528 -0.291 RESID 52 (D): CA 53.288 53.288 55.156 -1.868 RESID 52 (D): CB 37.950 37.950 39.321 -1.371 RESID 52 (D): H 8.746 8.746 8.499 0.247 RESID 53 (G): N 108.483 108.483 111.403 -2.920 RESID 53 (G): CA 42.974 42.974 45.396 -2.422 RESID 53 (G): H 8.589 8.589 8.300 0.289 RESID 54 (V): N 120.874 120.874 118.130 2.744 RESID 54 (V): HA 4.159 4.159 4.343 -0.184 RESID 54 (V): CA 58.489 58.489 59.884 -1.395 RESID 54 (V): CB 32.033 32.033 34.705 -2.672 RESID 54 (V): H 7.804 7.804 7.482 0.322 RESID 55 (E): N 126.140 126.140 126.041 0.099 RESID 55 (E): HA 4.173 4.173 4.266 -0.093 RESID 55 (E): CA 53.696 53.696 56.649 -2.953 RESID 55 (E): CB 26.760 26.760 30.200 -3.440 RESID 55 (E): H 8.578 8.578 8.390 0.188 RESID 56 (V): N 124.648 124.648 116.180 8.468 RESID 56 (V): HA 4.355 4.355 4.600 -0.245 RESID 56 (V): CA 57.070 57.070 58.947 -1.877 RESID 56 (V): CB 29.806 29.806 32.873 -3.067 RESID 56 (V): H 7.661 7.661 8.245 -0.584 RESID 57 (P): HA 4.117 4.117 4.498 -0.381 RESID 57 (P): CA 61.241 61.241 63.540 -2.299 RESID 57 (P): CB 29.245 29.245 31.923 -2.678 RESID 58 (G): N 109.755 109.755 111.292 -1.537 RESID 58 (G): CA 42.847 42.847 45.392 -2.545 RESID 58 (G): H 8.577 8.577 8.563 0.014 RESID 59 (C): N 118.400 118.400 119.239 -0.839 RESID 59 (C): HA 4.055 4.055 4.083 -0.028 RESID 59 (C): CA 59.324 59.324 61.212 -1.888 RESID 59 (C): CB 24.178 24.178 28.541 -4.364 RESID 59 (C): H 7.631 7.631 7.550 0.081 RESID 60 (G): N 119.002 119.002 111.681 7.321 RESID 60 (G): CA 42.139 42.139 45.325 -3.186 RESID 60 (G): H 10.447 10.447 8.934 1.513 RESID 61 (K): N 122.250 122.250 119.326 2.924 RESID 61 (K): HA 4.331 4.331 4.678 -0.347 RESID 61 (K): CA 52.944 52.944 53.979 -1.035 RESID 61 (K): CB 33.173 33.173 35.013 -1.840 RESID 61 (K): H 8.233 8.233 7.253 0.980 RESID 62 (I): N 118.312 118.312 120.775 -2.463 RESID 62 (I): HA 4.296 4.296 4.353 -0.057 RESID 62 (I): CA 57.386 57.386 60.066 -2.680 RESID 62 (I): CB 39.003 39.003 40.195 -1.192 RESID 62 (I): H 7.272 7.272 8.037 -0.765 RESID 63 (F): N 125.445 125.445 124.385 1.060 RESID 63 (F): HA 5.300 5.300 5.116 0.184 RESID 63 (F): CA 53.494 53.494 56.619 -3.125 RESID 63 (F): CB 39.791 39.791 41.266 -1.475 RESID 63 (F): H 8.876 8.876 8.617 0.259 RESID 64 (V): N 122.504 122.504 123.482 -0.978 RESID 64 (V): HA 4.320 4.320 5.103 -0.783 RESID 64 (V): CA 58.528 58.528 59.985 -1.457 RESID 64 (V): CB 32.571 32.571 34.836 -2.265 RESID 64 (V): H 9.161 9.161 9.290 -0.129 RESID 65 (E): N 127.687 127.687 129.606 -1.919 RESID 65 (E): HA 4.677 4.677 4.947 -0.270 RESID 65 (E): CA 51.445 51.445 54.848 -3.403 RESID 65 (E): CB 28.559 28.559 32.175 -3.615 RESID 65 (E): H 8.601 8.601 8.794 -0.193 RESID 66 (F): N 126.672 126.672 125.059 1.613 RESID 66 (F): HA 5.093 5.093 5.294 -0.201 RESID 66 (F): CA 55.185 55.185 56.363 -1.178 RESID 66 (F): CB 39.141 39.141 42.959 -3.818 RESID 66 (F): H 9.352 9.352 8.997 0.355 RESID 67 (T): N 109.616 109.616 110.460 -0.844 RESID 67 (T): HA 4.248 4.248 4.477 -0.229 RESID 67 (T): CA 60.963 60.963 61.747 -0.784 RESID 67 (T): CB 66.974 66.974 70.267 -3.293 RESID 67 (T): H 9.072 9.072 8.538 0.534 RESID 68 (S): N 111.776 111.776 116.260 -4.484 RESID 68 (S): HA 4.922 4.922 4.796 0.126 RESID 68 (S): CA 53.411 53.411 58.093 -4.681 RESID 68 (S): CB 63.507 63.507 66.235 -2.728 RESID 68 (S): H 7.511 7.511 7.598 -0.087 RESID 69 (V): N 123.476 123.476 122.202 1.274 RESID 69 (V): HA 3.405 3.405 3.871 -0.466 RESID 69 (V): CA 62.588 62.588 65.073 -2.485 RESID 69 (V): CB 28.878 28.878 32.006 -3.128 RESID 69 (V): H 8.854 8.854 8.936 -0.082 RESID 70 (F): N 119.530 119.530 120.452 -0.922 RESID 70 (F): HA 4.229 4.229 4.483 -0.254 RESID 70 (F): CA 57.902 57.902 61.898 -3.995 RESID 70 (F): CB 36.263 36.263 38.455 -2.192 RESID 70 (F): H 7.673 7.673 8.208 -0.535 RESID 71 (D): N 120.024 120.024 120.491 -0.467 RESID 71 (D): HA 4.176 4.176 4.601 -0.425 RESID 71 (D): CA 54.306 54.306 58.359 -4.053 RESID 71 (D): CB 37.867 37.867 40.638 -2.771 RESID 71 (D): H 7.585 7.585 8.781 -1.196 RESID 72 (C): N 119.689 119.689 115.557 4.132 RESID 72 (C): HA 2.796 2.796 2.815 -0.019 RESID 72 (C): CA 57.147 57.147 61.424 -4.277 RESID 72 (C): CB 25.349 25.349 27.122 -1.772 RESID 72 (C): H 7.087 7.087 7.400 -0.313 RESID 73 (Q): N 117.350 117.350 120.877 -3.527 RESID 73 (Q): HA 4.406 4.406 4.033 0.373 RESID 73 (Q): CA 56.361 56.361 58.679 -2.318 RESID 73 (Q): CB 26.883 26.883 28.385 -1.502 RESID 73 (Q): H 8.478 8.478 7.971 0.507 RESID 74 (K): N 119.692 119.692 120.217 -0.525 RESID 74 (K): HA 3.774 3.774 4.069 -0.295 RESID 74 (K): CA 56.827 56.827 59.428 -2.601 RESID 74 (K): CB 29.502 29.502 32.419 -2.917 RESID 74 (K): H 7.468 7.468 7.960 -0.492 RESID 75 (A): N 124.287 124.287 122.430 1.857 RESID 75 (A): HA 2.595 2.595 3.621 -1.026 RESID 75 (A): CA 51.696 51.696 55.163 -3.467 RESID 75 (A): CB 17.091 17.091 18.376 -1.285 RESID 75 (A): H 7.549 7.549 7.763 -0.214 RESID 76 (M): N 118.919 118.919 119.065 -0.146 RESID 76 (M): HA 3.490 3.490 3.718 -0.228 RESID 76 (M): CA 56.956 56.956 59.391 -2.435 RESID 76 (M): CB 28.966 28.966 32.462 -3.496 RESID 76 (M): H 8.700 8.700 8.359 0.341 RESID 77 (Q): N 118.282 118.282 116.996 1.286 RESID 77 (Q): HA 3.856 3.856 4.296 -0.440 RESID 77 (Q): CA 55.700 55.700 57.773 -2.073 RESID 77 (Q): CB 25.781 25.781 28.485 -2.704 RESID 77 (Q): H 7.798 7.798 7.691 0.107 RESID 78 (G): N 106.137 106.137 109.349 -3.212 RESID 78 (G): CA 43.748 43.748 46.955 -3.207 RESID 78 (G): H 7.797 7.797 8.484 -0.687 RESID 79 (L): N 118.753 118.753 117.082 1.671 RESID 79 (L): HA 4.190 4.190 4.511 -0.321 RESID 79 (L): CA 53.263 53.263 53.005 0.258 RESID 79 (L): CB 40.914 40.914 41.970 -1.056 RESID 79 (L): H 8.039 8.039 8.062 -0.023 RESID 80 (T): N 114.360 114.360 117.008 -2.648 RESID 80 (T): HA 3.550 3.550 3.894 -0.344 RESID 80 (T): CA 63.539 63.539 65.237 -1.698 RESID 80 (T): CB 66.102 66.102 68.535 -2.433 RESID 80 (T): H 7.177 7.177 7.242 -0.065 RESID 81 (G): N 115.554 115.554 116.105 -0.551 RESID 81 (G): CA 42.993 42.993 45.188 -2.196 RESID 81 (G): H 8.680 8.680 8.718 -0.038 RESID 82 (R): N 120.945 120.945 122.074 -1.129 RESID 82 (R): HA 4.093 4.093 4.348 -0.255 RESID 82 (R): CA 53.446 53.446 55.448 -2.002 RESID 82 (R): CB 28.148 28.148 30.923 -2.775 RESID 82 (R): H 7.520 7.520 7.642 -0.122 RESID 83 (K): N 121.584 121.584 119.204 2.380 RESID 83 (K): HA 5.008 5.008 5.165 -0.157 RESID 83 (K): CA 52.722 52.722 55.694 -2.972 RESID 83 (K): CB 31.590 31.590 33.561 -1.971 RESID 83 (K): H 8.165 8.165 8.569 -0.404 RESID 84 (F): N 125.104 125.104 123.683 1.421 RESID 84 (F): HA 4.437 4.437 4.670 -0.233 RESID 84 (F): CA 54.773 54.773 57.647 -2.874 RESID 84 (F): CB 39.087 39.087 38.858 0.229 RESID 84 (F): H 8.656 8.656 9.011 -0.355 RESID 85 (A): N 127.849 127.849 119.157 8.692 RESID 85 (A): HA 3.768 3.768 4.212 -0.444 RESID 85 (A): CA 51.048 51.048 52.660 -1.612 RESID 85 (A): CB 14.121 14.121 19.845 -5.724 RESID 85 (A): H 8.831 8.831 7.703 1.128 RESID 86 (N): N 113.065 113.065 116.159 -3.094 RESID 86 (N): HA 4.359 4.359 4.768 -0.409 RESID 86 (N): CA 51.409 51.409 53.507 -2.098 RESID 86 (N): CB 35.722 35.722 40.063 -4.341 RESID 86 (N): H 8.406 8.406 8.544 -0.138 RESID 87 (R): N 121.167 121.167 121.262 -0.095 RESID 87 (R): HA 4.521 4.521 4.633 -0.112 RESID 87 (R): CA 52.786 52.786 54.877 -2.091 RESID 87 (R): CB 29.880 29.880 31.924 -2.044 RESID 87 (R): H 8.250 8.250 8.049 0.201 RESID 88 (V): N 121.437 121.437 122.057 -0.620 RESID 88 (V): HA 4.274 4.274 4.129 0.145 RESID 88 (V): CA 59.281 59.281 63.110 -3.829 RESID 88 (V): CB 30.290 30.290 31.771 -1.481 RESID 88 (V): H 8.279 8.279 8.453 -0.174 RESID 89 (V): N 127.754 127.754 129.068 -1.314 RESID 89 (V): HA 4.112 4.112 4.150 -0.038 RESID 89 (V): CA 61.131 61.131 62.501 -1.370 RESID 89 (V): CB 30.108 30.108 32.131 -2.023 RESID 89 (V): H 8.601 8.601 9.030 -0.429 RESID 90 (V): N 127.874 127.874 125.958 1.916 RESID 90 (V): HA 4.321 4.321 4.276 0.045 RESID 90 (V): CA 58.489 58.489 60.572 -2.083 RESID 90 (V): CB 32.346 32.346 34.329 -1.983 RESID 90 (V): H 7.866 7.866 8.076 -0.210 RESID 91 (T): N 114.187 114.187 114.907 -0.720 RESID 91 (T): HA 5.528 5.528 5.235 0.293 RESID 91 (T): CA 56.193 56.193 59.369 -3.176 RESID 91 (T): CB 69.553 69.553 71.115 -1.562 RESID 91 (T): H 8.119 8.119 8.147 -0.028 RESID 92 (K): N 116.111 116.111 122.045 -5.934 RESID 92 (K): HA 4.346 4.346 4.439 -0.093 RESID 92 (K): CA 52.654 52.654 54.582 -1.928 RESID 92 (K): CB 33.887 33.887 35.179 -1.292 RESID 92 (K): H 8.199 8.199 8.504 -0.305 RESID 93 (Y): N 121.017 121.017 120.675 0.342 RESID 93 (Y): HA 4.960 4.960 4.554 0.406 RESID 93 (Y): CA 56.410 56.410 58.303 -1.893 RESID 93 (Y): CB 36.540 36.540 37.436 -0.896 RESID 93 (Y): H 8.450 8.450 8.279 0.171 RESID 94 (C): N 119.566 119.566 122.908 -3.342 RESID 94 (C): HA 4.812 4.812 4.636 0.176 RESID 94 (C): CA 54.001 54.001 58.494 -4.493 RESID 94 (C): CB 27.586 27.586 30.593 -3.007 RESID 94 (C): H 8.614 8.614 8.977 -0.363 RESID 95 (D): N 128.707 128.707 120.388 8.319 RESID 95 (D): HA 4.837 4.837 4.971 -0.134 RESID 95 (D): CA 50.010 50.010 52.105 -2.095 RESID 95 (D): CB 39.716 39.716 41.375 -1.659 RESID 95 (D): H 8.969 8.969 8.880 0.089 RESID 96 (P): CB 29.735 29.735 31.983 -2.248 RESID 97 (D): N 118.102 118.102 116.526 1.576 RESID 97 (D): HA 4.429 4.429 4.325 0.104 RESID 97 (D): CA 55.041 55.041 56.722 -1.681 RESID 97 (D): CB 37.759 37.759 40.695 -2.936 RESID 97 (D): H 8.189 8.189 8.503 -0.314 RESID 98 (S): N 116.394 116.394 111.445 4.949 RESID 98 (S): HA 3.961 3.961 4.362 -0.401 RESID 98 (S): CA 59.519 59.519 58.021 1.498 RESID 98 (S): H 7.792 7.792 7.745 0.047 RESID 99 (Y): N 121.890 121.890 123.497 -1.607 RESID 99 (Y): HA 3.742 3.742 4.485 -0.743 RESID 99 (Y): CA 58.797 58.797 60.159 -1.362 RESID 99 (Y): CB 36.175 36.175 40.302 -4.127 RESID 99 (Y): H 7.625 7.625 7.838 -0.213 RESID 100 (H): N 118.065 118.065 117.005 1.060 RESID 100 (H): HA 4.130 4.130 4.382 -0.252 RESID 100 (H): CA 55.608 55.608 57.774 -2.166 RESID 100 (H): CB 25.794 25.794 30.029 -4.236 RESID 100 (H): H 8.425 8.425 8.081 0.344 RESID 101 (R): N 116.756 116.756 117.609 -0.853 RESID 101 (R): HA 4.101 4.101 4.524 -0.423 RESID 101 (R): CA 53.641 53.641 54.406 -0.765 RESID 101 (R): CB 28.109 28.109 31.763 -3.654 RESID 101 (R): H 7.406 7.406 7.523 -0.117 RESID 102 (R): N 115.254 115.254 119.737 -4.483 RESID 102 (R): HA 2.300 2.300 3.891 -1.591 RESID 102 (R): CA 53.586 53.586 55.502 -1.916 RESID 102 (R): CB 25.084 25.084 29.584 -4.500 RESID 102 (R): H 7.297 7.297 8.341 -1.044 RESID 103 (D): N 119.588 119.588 118.665 0.923 RESID 103 (D): HA 4.346 4.346 4.469 -0.123 RESID 103 (D): CA 49.581 49.581 53.238 -3.657 RESID 103 (D): CB 37.749 37.749 40.376 -2.627 RESID 103 (D): H 7.467 7.467 7.602 -0.135 RESID 104 (F): N 120.438 120.438 118.915 1.523 RESID 104 (F): HA 4.340 4.340 4.272 0.068 RESID 104 (F): CA 52.701 52.701 57.792 -5.091 RESID 104 (F): CB 36.842 36.842 37.696 -0.854 RESID 104 (F): H 7.138 7.138 6.664 0.474 N HA C CA CB H RESID 3 (H): 0.653 0.189 ----- -2.714 -3.234 0.062 RESID 4 (P): ----- -1.558 ----- -2.584 -1.853 ----- RESID 5 (T): 2.128 -0.159 ----- -2.839 -1.937 -1.189 RESID 6 (E): -5.843 -0.041 ----- -2.236 -3.089 1.402 RESID 7 (V): 0.301 0.525 ----- -3.539 -3.647 0.992 RESID 8 (L): 0.290 -0.715 ----- -3.590 -2.445 0.234 RESID 9 (C): -1.844 -0.153 ----- -2.949 -3.953 -0.304 RESID 10 (L): 0.042 -0.450 ----- -1.802 -2.470 0.334 RESID 11 (M): 0.725 -0.197 ----- -1.464 -1.288 0.436 RESID 12 (N): 0.608 -0.046 ----- -2.995 -1.006 0.006 RESID 13 (M): 0.956 -0.326 ----- -3.090 -2.379 0.449 RESID 14 (V): 0.502 -0.400 ----- -3.506 -2.135 -0.324 RESID 15 (L): 2.394 -0.080 ----- -3.110 -3.010 -0.504 RESID 16 (P): ----- -0.487 ----- -8.156 -2.350 ----- RESID 17 (E): 5.044 -0.376 ----- -1.968 -2.230 -0.495 RESID 18 (E): -5.975 -0.515 ----- 0.232 -5.468 1.071 RESID 19 (L): -10.998 0.082 ----- -4.509 -0.031 -0.472 RESID 20 (L): -0.716 -0.560 ----- -0.847 -3.328 -0.790 RESID 21 (D): -0.897 0.136 ----- -4.723 -1.052 -0.185 RESID 22 (D): 2.208 -0.024 ----- -1.160 -2.801 -0.030 RESID 23 (E): 0.034 -0.075 ----- -2.127 -2.634 -0.255 RESID 24 (E): 1.831 -0.097 ----- -2.355 -2.972 -0.064 RESID 25 (Y): -0.697 -0.127 ----- -1.953 -2.531 0.307 RESID 26 (E): -0.561 -0.340 ----- -2.752 -3.248 0.115 RESID 27 (E): -0.242 -0.182 ----- -2.088 -2.940 -0.062 RESID 28 (I): 2.711 -0.196 ----- -1.849 -2.801 0.310 RESID 29 (V): -1.370 -0.496 ----- -1.795 -1.875 0.334 RESID 30 (E): -2.920 -0.137 ----- -3.282 -2.950 -0.237 RESID 31 (D): 0.536 0.004 ----- -2.638 -3.532 0.652 RESID 32 (V): 2.814 -0.246 ----- -0.266 -3.009 1.633 RESID 33 (R): 1.463 -0.358 ----- -1.600 -2.728 0.322 RESID 34 (D): 2.469 -0.007 ----- -2.461 -2.641 0.980 RESID 35 (E): 1.087 -0.003 ----- -2.412 -2.413 0.609 RESID 36 (C): -4.524 -0.226 ----- 0.543 -2.445 0.775 RESID 37 (S): -1.599 0.767 ----- -3.551 -2.266 0.249 RESID 38 (K): -0.674 -0.203 ----- -3.280 -2.897 -0.481 RESID 39 (Y): 0.097 -0.255 ----- -2.348 -2.265 -0.493 RESID 40 (G): -1.154 ----- ----- -2.358 ----- 0.013 RESID 41 (L): -2.810 -0.370 ----- -0.065 -4.870 -0.018 RESID 42 (V): 1.089 0.000 ----- -1.904 -2.816 0.261 RESID 43 (K): 3.656 -0.209 ----- -2.616 -1.911 0.297 RESID 44 (S): -1.269 -0.280 ----- -2.002 -3.755 0.248 RESID 45 (I): -3.715 0.400 ----- -3.518 0.302 -0.527 RESID 46 (E): -2.567 0.108 ----- -3.196 -0.039 0.139 RESID 47 (I): -5.082 0.116 ----- -1.937 -1.399 0.454 RESID 48 (P): ----- ----- ----- ----- -2.653 ----- RESID 49 (R): 1.821 -0.245 ----- ----- -1.535 -0.280 RESID 50 (P): ----- -0.010 ----- -2.415 -2.986 ----- RESID 51 (V): 2.420 -0.294 ----- -0.827 -1.563 -0.617 RESID 52 (D): 2.092 -0.291 ----- -1.868 -1.371 0.247 RESID 53 (G): -2.920 ----- ----- -2.422 ----- 0.289 RESID 54 (V): 2.744 -0.184 ----- -1.395 -2.672 0.322 RESID 55 (E): 0.099 -0.093 ----- -2.953 -3.440 0.188 RESID 56 (V): 8.468 -0.245 ----- -1.877 -3.067 -0.584 RESID 57 (P): ----- -0.381 ----- -2.299 -2.678 ----- RESID 58 (G): -1.537 ----- ----- -2.545 ----- 0.014 RESID 59 (C): -0.839 -0.028 ----- -1.888 -4.364 0.081 RESID 60 (G): 7.321 ----- ----- -3.186 ----- 1.513 RESID 61 (K): 2.924 -0.347 ----- -1.035 -1.840 0.980 RESID 62 (I): -2.463 -0.057 ----- -2.680 -1.192 -0.765 RESID 63 (F): 1.060 0.184 ----- -3.125 -1.475 0.259 RESID 64 (V): -0.978 -0.783 ----- -1.457 -2.265 -0.129 RESID 65 (E): -1.919 -0.270 ----- -3.403 -3.615 -0.193 RESID 66 (F): 1.613 -0.201 ----- -1.178 -3.818 0.355 RESID 67 (T): -0.844 -0.229 ----- -0.784 -3.293 0.534 RESID 68 (S): -4.484 0.126 ----- -4.681 -2.728 -0.087 RESID 69 (V): 1.274 -0.466 ----- -2.485 -3.128 -0.082 RESID 70 (F): -0.922 -0.254 ----- -3.995 -2.192 -0.535 RESID 71 (D): -0.467 -0.425 ----- -4.053 -2.771 -1.196 RESID 72 (C): 4.132 -0.019 ----- -4.277 -1.772 -0.313 RESID 73 (Q): -3.527 0.373 ----- -2.318 -1.502 0.507 RESID 74 (K): -0.525 -0.295 ----- -2.601 -2.917 -0.492 RESID 75 (A): 1.857 -1.026 ----- -3.467 -1.285 -0.214 RESID 76 (M): -0.146 -0.228 ----- -2.435 -3.496 0.341 RESID 77 (Q): 1.286 -0.440 ----- -2.073 -2.704 0.107 RESID 78 (G): -3.212 ----- ----- -3.207 ----- -0.687 RESID 79 (L): 1.671 -0.321 ----- 0.258 -1.056 -0.023 RESID 80 (T): -2.648 -0.344 ----- -1.698 -2.433 -0.065 RESID 81 (G): -0.551 ----- ----- -2.196 ----- -0.038 RESID 82 (R): -1.129 -0.255 ----- -2.002 -2.775 -0.122 RESID 83 (K): 2.380 -0.157 ----- -2.972 -1.971 -0.404 RESID 84 (F): 1.421 -0.233 ----- -2.874 0.229 -0.355 RESID 85 (A): 8.692 -0.444 ----- -1.612 -5.724 1.128 RESID 86 (N): -3.094 -0.409 ----- -2.098 -4.341 -0.138 RESID 87 (R): -0.095 -0.112 ----- -2.091 -2.044 0.201 RESID 88 (V): -0.620 0.145 ----- -3.829 -1.481 -0.174 RESID 89 (V): -1.314 -0.038 ----- -1.370 -2.023 -0.429 RESID 90 (V): 1.916 0.045 ----- -2.083 -1.983 -0.210 RESID 91 (T): -0.720 0.293 ----- -3.176 -1.562 -0.028 RESID 92 (K): -5.934 -0.093 ----- -1.928 -1.292 -0.305 RESID 93 (Y): 0.342 0.406 ----- -1.893 -0.896 0.171 RESID 94 (C): -3.342 0.176 ----- -4.493 -3.007 -0.363 RESID 95 (D): 8.319 -0.134 ----- -2.095 -1.659 0.089 RESID 96 (P): ----- ----- ----- ----- -2.248 ----- RESID 97 (D): 1.576 0.104 ----- -1.681 -2.936 -0.314 RESID 98 (S): 4.949 -0.401 ----- 1.498 ----- 0.047 RESID 99 (Y): -1.607 -0.743 ----- -1.362 -4.127 -0.213 RESID 100 (H): 1.060 -0.252 ----- -2.166 -4.236 0.344 RESID 101 (R): -0.853 -0.423 ----- -0.765 -3.654 -0.117 RESID 102 (R): -4.483 -1.591 ----- -1.916 -4.500 -1.044 RESID 103 (D): 0.923 -0.123 ----- -3.657 -2.627 -0.135 RESID 104 (F): 1.523 0.068 ----- -5.091 -0.854 0.474 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 96 Average Difference: -0.009 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 94 Average Difference: 0.197 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.716 ppm Count: 100 Average Difference: 2.396 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 2.741 ppm Count: 95 Average Difference: 2.504 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 96 Average Difference: -0.039 +/- 0.528 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 45.526 -3.069 RESID 3 (H): N 118.891 118.891 117.455 1.436 RESID 3 (H): HA 4.833 4.833 4.895 -0.062 RESID 3 (H): CA 50.518 50.518 53.584 -3.066 RESID 3 (H): CB 26.412 26.412 30.586 -4.174 RESID 3 (H): H 8.079 8.079 8.366 -0.287 RESID 4 (P): HA 2.016 2.016 3.530 -1.514 RESID 4 (P): CA 59.967 59.967 62.483 -2.516 RESID 4 (P): CB 29.938 29.938 32.103 -2.165 RESID 5 (T): N 113.236 113.236 113.386 -0.150 RESID 5 (T): HA 4.430 4.430 4.467 -0.037 RESID 5 (T): CA 56.748 56.748 59.501 -2.753 RESID 5 (T): CB 69.859 69.859 72.148 -2.289 RESID 5 (T): H 6.242 6.242 7.920 -1.678 RESID 6 (E): N 114.417 114.417 119.170 -4.753 RESID 6 (E): HA 4.175 4.175 4.297 -0.122 RESID 6 (E): CA 55.424 55.424 57.171 -1.747 RESID 6 (E): CB 26.129 26.129 29.659 -3.530 RESID 6 (E): H 10.185 10.185 8.667 1.518 RESID 7 (V): N 119.290 119.290 116.413 2.877 RESID 7 (V): HA 5.038 5.038 4.823 0.215 RESID 7 (V): CA 58.276 58.276 60.837 -2.561 RESID 7 (V): CB 30.522 30.522 33.566 -3.045 RESID 7 (V): H 8.270 8.270 7.315 0.955 RESID 8 (L): N 130.138 130.138 119.644 10.494 RESID 8 (L): HA 4.641 4.641 4.988 -0.347 RESID 8 (L): CA 49.788 49.788 54.522 -4.734 RESID 8 (L): CB 43.885 43.885 47.039 -3.154 RESID 8 (L): H 9.316 9.316 8.740 0.576 RESID 9 (C): N 123.769 123.769 121.026 2.743 RESID 9 (C): HA 5.039 5.039 5.099 -0.060 RESID 9 (C): CA 53.248 53.248 56.911 -3.663 RESID 9 (C): CB 26.228 26.228 30.266 -4.038 RESID 9 (C): H 8.902 8.902 9.047 -0.145 RESID 10 (L): N 127.313 127.313 128.432 -1.119 RESID 10 (L): HA 4.584 4.584 5.155 -0.571 RESID 10 (L): CA 51.368 51.368 53.206 -1.838 RESID 10 (L): CB 40.709 40.709 42.781 -2.072 RESID 10 (L): H 9.203 9.203 8.944 0.259 RESID 11 (M): N 124.158 124.158 123.062 1.096 RESID 11 (M): HA 4.481 4.481 4.536 -0.055 RESID 11 (M): CA 52.655 52.655 56.349 -3.694 RESID 11 (M): CB 33.156 33.156 34.213 -1.057 RESID 11 (M): H 9.161 9.161 8.603 0.558 RESID 12 (N): N 114.067 114.067 112.939 1.128 RESID 12 (N): HA 4.281 4.281 4.316 -0.035 RESID 12 (N): CA 51.685 51.685 54.668 -2.983 RESID 12 (N): CB 35.314 35.314 36.510 -1.196 RESID 12 (N): H 8.842 8.842 9.014 -0.172 RESID 13 (M): N 118.202 118.202 117.859 0.343 RESID 13 (M): HA 3.952 3.952 4.353 -0.401 RESID 13 (M): CA 55.132 55.132 58.342 -3.210 RESID 13 (M): CB 31.944 31.944 33.615 -1.671 RESID 13 (M): H 8.519 8.519 8.001 0.518 RESID 14 (V): N 110.436 110.436 112.809 -2.373 RESID 14 (V): HA 4.452 4.452 4.238 0.214 RESID 14 (V): CA 55.821 55.821 60.353 -4.532 RESID 14 (V): CB 32.754 32.754 32.619 0.135 RESID 14 (V): H 6.949 6.949 7.816 -0.867 RESID 15 (L): N 123.248 123.248 121.756 1.492 RESID 15 (L): HA 4.779 4.779 4.700 0.079 RESID 15 (L): CA 48.881 48.881 51.898 -3.017 RESID 15 (L): CB 39.500 39.500 40.199 -0.699 RESID 15 (L): H 8.346 8.346 8.977 -0.631 RESID 16 (P): HA 3.883 3.883 4.479 -0.596 RESID 16 (P): CA 56.106 56.106 64.697 -8.591 RESID 16 (P): CB 29.513 29.513 32.219 -2.706 RESID 17 (E): N 119.496 119.496 115.594 3.902 RESID 17 (E): HA 4.111 4.111 4.329 -0.218 RESID 17 (E): CA 54.495 54.495 56.767 -2.272 RESID 17 (E): CB 26.888 26.888 29.046 -2.158 RESID 17 (E): H 7.754 7.754 8.451 -0.697 RESID 18 (E): N 112.697 112.697 118.835 -6.138 RESID 18 (E): HA 3.978 3.978 4.308 -0.330 RESID 18 (E): CA 56.285 56.285 57.646 -1.361 RESID 18 (E): CB 26.076 26.076 29.902 -3.826 RESID 18 (E): H 8.975 8.975 7.707 1.268 RESID 19 (L): N 113.096 113.096 121.629 -8.533 RESID 19 (L): HA 4.419 4.419 4.291 0.128 RESID 19 (L): CA 50.949 50.949 55.106 -4.157 RESID 19 (L): CB 40.343 40.343 40.217 0.126 RESID 19 (L): H 7.266 7.266 8.191 -0.925 RESID 20 (L): N 119.130 119.130 117.863 1.267 RESID 20 (L): HA 4.038 4.038 4.492 -0.454 RESID 20 (L): CA 54.002 54.002 54.834 -0.832 RESID 20 (L): CB 40.266 40.266 43.808 -3.542 RESID 20 (L): H 7.102 7.102 8.107 -1.005 RESID 21 (D): N 120.713 120.713 121.417 -0.704 RESID 21 (D): HA 4.607 4.607 4.869 -0.262 RESID 21 (D): CA 50.806 50.806 53.801 -2.995 RESID 21 (D): CB 40.567 40.567 43.418 -2.851 RESID 21 (D): H 8.071 8.071 7.633 0.438 RESID 22 (D): N 126.353 126.353 125.369 0.984 RESID 22 (D): HA 4.242 4.242 4.406 -0.164 RESID 22 (D): CA 55.650 55.650 56.708 -1.058 RESID 22 (D): CB 38.083 38.083 40.789 -2.706 RESID 22 (D): H 8.835 8.835 8.981 -0.146 RESID 23 (E): N 119.623 119.623 117.946 1.677 RESID 23 (E): HA 4.066 4.066 4.129 -0.063 RESID 23 (E): CA 56.840 56.840 58.418 -1.578 RESID 23 (E): CB 26.412 26.412 29.496 -3.084 RESID 23 (E): H 8.177 8.177 8.358 -0.181 RESID 24 (E): N 121.959 121.959 121.856 0.103 RESID 24 (E): HA 3.996 3.996 4.271 -0.275 RESID 24 (E): CA 56.361 56.361 58.463 -2.102 RESID 24 (E): CB 26.457 26.457 29.926 -3.469 RESID 24 (E): H 8.218 8.218 7.782 0.436 RESID 25 (Y): N 119.522 119.522 120.053 -0.531 RESID 25 (Y): HA 3.951 3.951 4.115 -0.164 RESID 25 (Y): CA 59.647 59.647 61.549 -1.902 RESID 25 (Y): CB 36.005 36.005 38.611 -2.606 RESID 25 (Y): H 8.694 8.694 8.068 0.626 RESID 26 (E): N 116.410 116.410 117.584 -1.174 RESID 26 (E): HA 3.702 3.702 3.914 -0.212 RESID 26 (E): CA 56.329 56.329 59.412 -3.083 RESID 26 (E): CB 26.178 26.178 29.584 -3.406 RESID 26 (E): H 7.852 7.852 8.057 -0.205 RESID 27 (E): N 118.895 118.895 120.018 -1.123 RESID 27 (E): HA 3.921 3.921 4.000 -0.079 RESID 27 (E): CA 56.445 56.445 59.118 -2.673 RESID 27 (E): CB 26.240 26.240 29.445 -3.205 RESID 27 (E): H 7.555 7.555 7.634 -0.079 RESID 28 (I): N 121.720 121.720 119.392 2.328 RESID 28 (I): HA 3.642 3.642 3.544 0.098 RESID 28 (I): CA 62.355 62.355 65.475 -3.120 RESID 28 (I): CB 35.066 35.066 37.813 -2.747 RESID 28 (I): H 7.918 7.918 7.345 0.573 RESID 29 (V): N 119.336 119.336 117.674 1.662 RESID 29 (V): HA 3.035 3.035 3.567 -0.532 RESID 29 (V): CA 64.607 64.607 65.959 -1.352 RESID 29 (V): CB 29.064 29.064 31.253 -2.189 RESID 29 (V): H 7.832 7.832 7.219 0.613 RESID 30 (E): N 116.291 116.291 118.866 -2.575 RESID 30 (E): HA 3.877 3.877 4.102 -0.225 RESID 30 (E): CA 56.061 56.061 58.944 -2.883 RESID 30 (E): CB 26.111 26.111 29.352 -3.241 RESID 30 (E): H 7.405 7.405 7.389 0.016 RESID 31 (D): N 120.811 120.811 120.030 0.781 RESID 31 (D): HA 4.374 4.374 4.369 0.005 RESID 31 (D): CA 54.532 54.532 57.327 -2.795 RESID 31 (D): CB 37.285 37.285 40.861 -3.576 RESID 31 (D): H 8.471 8.471 8.474 -0.003 RESID 32 (V): N 121.006 121.006 116.952 4.054 RESID 32 (V): HA 3.411 3.411 3.870 -0.459 RESID 32 (V): CA 64.215 64.215 64.067 0.148 RESID 32 (V): CB 28.545 28.545 31.543 -2.998 RESID 32 (V): H 8.655 8.655 7.337 1.318 RESID 33 (R): N 122.143 122.143 120.842 1.301 RESID 33 (R): HA 3.493 3.493 3.987 -0.494 RESID 33 (R): CA 58.431 58.431 59.342 -0.911 RESID 33 (R): CB 27.232 27.232 29.956 -2.724 RESID 33 (R): H 8.507 8.507 7.233 1.274 RESID 34 (D): N 120.971 120.971 119.182 1.789 RESID 34 (D): HA 4.256 4.256 4.307 -0.051 RESID 34 (D): CA 55.100 55.100 57.393 -2.293 RESID 34 (D): CB 38.076 38.076 40.745 -2.669 RESID 34 (D): H 8.633 8.633 7.758 0.875 RESID 35 (E): N 119.918 119.918 117.599 2.319 RESID 35 (E): HA 4.064 4.064 4.144 -0.080 RESID 35 (E): CA 56.431 56.431 58.417 -1.986 RESID 35 (E): CB 26.860 26.860 29.161 -2.301 RESID 35 (E): H 8.184 8.184 7.716 0.468 RESID 36 (C): N 114.288 114.288 117.943 -3.655 RESID 36 (C): HA 4.374 4.374 4.732 -0.358 RESID 36 (C): CA 62.543 62.543 59.986 2.558 RESID 36 (C): CB 24.910 24.910 28.589 -3.679 RESID 36 (C): H 8.584 8.584 7.491 1.093 RESID 37 (S): N 114.987 114.987 116.783 -1.796 RESID 37 (S): HA 5.135 5.135 4.413 0.722 RESID 37 (S): CA 58.124 58.124 61.620 -3.496 RESID 37 (S): CB 60.481 60.481 62.657 -2.176 RESID 37 (S): H 8.164 8.164 7.877 0.287 RESID 38 (K): N 119.574 119.574 120.710 -1.136 RESID 38 (K): HA 3.804 3.804 3.977 -0.173 RESID 38 (K): CA 55.490 55.490 58.820 -3.330 RESID 38 (K): CB 29.371 29.371 32.422 -3.051 RESID 38 (K): H 7.111 7.111 7.875 -0.764 RESID 39 (Y): N 116.372 116.372 115.217 1.155 RESID 39 (Y): HA 4.304 4.304 4.592 -0.288 RESID 39 (Y): CA 55.924 55.924 57.883 -1.959 RESID 39 (Y): CB 37.122 37.122 39.459 -2.337 RESID 39 (Y): H 7.576 7.576 8.120 -0.544 RESID 40 (G): N 103.718 103.718 105.540 -1.822 RESID 40 (G): CA 42.186 42.186 45.447 -3.261 RESID 40 (G): H 7.380 7.380 7.455 -0.075 RESID 41 (L): N 118.877 118.877 122.387 -3.510 RESID 41 (L): HA 4.332 4.332 4.917 -0.585 RESID 41 (L): CA 53.070 53.070 54.934 -1.863 RESID 41 (L): CB 39.959 39.959 45.207 -5.248 RESID 41 (L): H 8.260 8.260 9.631 -1.371 RESID 42 (V): N 127.032 127.032 125.830 1.202 RESID 42 (V): HA 3.507 3.507 3.708 -0.201 RESID 42 (V): CA 59.948 59.948 62.356 -2.408 RESID 42 (V): CB 30.002 30.002 32.114 -2.112 RESID 42 (V): H 8.598 8.598 8.515 0.083 RESID 43 (K): N 130.977 130.977 128.354 2.623 RESID 43 (K): HA 4.126 4.126 4.164 -0.038 RESID 43 (K): CA 55.022 55.022 58.094 -3.072 RESID 43 (K): CB 32.093 32.093 33.417 -1.324 RESID 43 (K): H 9.307 9.307 8.909 0.398 RESID 44 (S): N 110.453 110.453 107.881 2.572 RESID 44 (S): HA 4.492 4.492 4.650 -0.158 RESID 44 (S): CA 55.890 55.890 57.218 -1.327 RESID 44 (S): CB 62.940 62.940 64.458 -1.518 RESID 44 (S): H 7.938 7.938 7.540 0.398 RESID 45 (I): N 118.542 118.542 120.171 -1.629 RESID 45 (I): HA 5.050 5.050 4.685 0.365 RESID 45 (I): CA 57.531 57.531 60.393 -2.862 RESID 45 (I): CB 40.320 40.320 41.402 -1.082 RESID 45 (I): H 8.136 8.136 8.367 -0.231 RESID 46 (E): N 125.456 125.456 126.585 -1.129 RESID 46 (E): HA 4.700 4.700 4.692 0.008 RESID 46 (E): CA 52.467 52.467 54.275 -1.808 RESID 46 (E): CB 30.763 30.763 31.625 -0.862 RESID 46 (E): H 9.364 9.364 9.049 0.315 RESID 47 (I): N 122.471 122.471 126.328 -3.857 RESID 47 (I): HA 4.705 4.705 4.675 0.030 RESID 47 (I): CA 56.335 56.335 58.523 -2.188 RESID 47 (I): CB 36.788 36.788 39.959 -3.171 RESID 47 (I): H 8.672 8.672 8.595 0.077 RESID 48 (P): CB 29.876 29.876 31.870 -1.994 RESID 49 (R): N 120.907 120.907 126.116 -5.209 RESID 49 (R): HA 4.707 4.707 4.463 0.244 RESID 49 (R): CB 29.928 29.928 29.324 0.604 RESID 49 (R): H 7.944 7.944 8.311 -0.367 RESID 50 (P): HA 4.392 4.392 4.358 0.034 RESID 50 (P): CA 60.628 60.628 62.738 -2.110 RESID 50 (P): CB 29.626 29.626 32.771 -3.145 RESID 51 (V): N 121.425 121.425 121.160 0.265 RESID 51 (V): HA 3.987 3.987 4.273 -0.286 RESID 51 (V): CA 58.857 58.857 60.868 -2.011 RESID 51 (V): CB 32.238 32.238 32.101 0.137 RESID 51 (V): H 7.992 7.992 7.896 0.096 RESID 52 (D): N 127.160 127.160 128.835 -1.675 RESID 52 (D): HA 4.237 4.237 4.287 -0.050 RESID 52 (D): CA 53.288 53.288 54.776 -1.488 RESID 52 (D): CB 37.950 37.950 40.549 -2.599 RESID 52 (D): H 8.746 8.746 8.951 -0.205 RESID 53 (G): N 108.483 108.483 103.960 4.523 RESID 53 (G): CA 42.974 42.974 45.002 -2.028 RESID 53 (G): H 8.589 8.589 8.003 0.586 RESID 54 (V): N 120.874 120.874 122.706 -1.832 RESID 54 (V): HA 4.159 4.159 4.139 0.020 RESID 54 (V): CA 58.489 58.489 61.926 -3.437 RESID 54 (V): CB 32.033 32.033 32.291 -0.258 RESID 54 (V): H 7.804 7.804 7.940 -0.136 RESID 55 (E): N 126.140 126.140 126.564 -0.424 RESID 55 (E): HA 4.173 4.173 4.290 -0.117 RESID 55 (E): CA 53.696 53.696 56.054 -2.358 RESID 55 (E): CB 26.760 26.760 30.442 -3.682 RESID 55 (E): H 8.578 8.578 8.544 0.034 RESID 56 (V): N 124.648 124.648 120.868 3.780 RESID 56 (V): HA 4.355 4.355 4.549 -0.194 RESID 56 (V): CA 57.070 57.070 58.527 -1.457 RESID 56 (V): CB 29.806 29.806 33.709 -3.903 RESID 56 (V): H 7.661 7.661 8.264 -0.603 RESID 57 (P): HA 4.117 4.117 4.561 -0.444 RESID 57 (P): CA 61.241 61.241 64.028 -2.787 RESID 57 (P): CB 29.245 29.245 30.473 -1.228 RESID 58 (G): N 109.755 109.755 111.288 -1.533 RESID 58 (G): CA 42.847 42.847 44.956 -2.109 RESID 58 (G): H 8.577 8.577 8.184 0.393 RESID 59 (C): N 118.400 118.400 121.717 -3.317 RESID 59 (C): HA 4.055 4.055 4.764 -0.709 RESID 59 (C): CA 59.324 59.324 60.382 -1.058 RESID 59 (C): CB 24.178 24.178 28.357 -4.179 RESID 59 (C): H 7.631 7.631 8.099 -0.468 RESID 60 (G): N 119.002 119.002 114.940 4.062 RESID 60 (G): CA 42.139 42.139 46.047 -3.908 RESID 60 (G): H 10.447 10.447 8.663 1.784 RESID 61 (K): N 122.250 122.250 120.356 1.894 RESID 61 (K): HA 4.331 4.331 4.361 -0.030 RESID 61 (K): CA 52.944 52.944 55.856 -2.912 RESID 61 (K): CB 33.173 33.173 33.077 0.096 RESID 61 (K): H 8.233 8.233 7.323 0.910 RESID 62 (I): N 118.312 118.312 120.530 -2.218 RESID 62 (I): HA 4.296 4.296 4.877 -0.581 RESID 62 (I): CA 57.386 57.386 59.375 -1.989 RESID 62 (I): CB 39.003 39.003 41.373 -2.370 RESID 62 (I): H 7.272 7.272 8.099 -0.827 RESID 63 (F): N 125.445 125.445 122.887 2.558 RESID 63 (F): HA 5.300 5.300 5.653 -0.353 RESID 63 (F): CA 53.494 53.494 55.964 -2.470 RESID 63 (F): CB 39.791 39.791 43.011 -3.220 RESID 63 (F): H 8.876 8.876 8.915 -0.039 RESID 64 (V): N 122.504 122.504 119.189 3.315 RESID 64 (V): HA 4.320 4.320 4.895 -0.575 RESID 64 (V): CA 58.528 58.528 60.270 -1.742 RESID 64 (V): CB 32.571 32.571 36.538 -3.967 RESID 64 (V): H 9.161 9.161 9.148 0.013 RESID 65 (E): N 127.687 127.687 124.543 3.144 RESID 65 (E): HA 4.677 4.677 4.770 -0.093 RESID 65 (E): CA 51.445 51.445 54.059 -2.614 RESID 65 (E): CB 28.559 28.559 33.262 -4.703 RESID 65 (E): H 8.601 8.601 8.489 0.112 RESID 66 (F): N 126.672 126.672 123.322 3.350 RESID 66 (F): HA 5.093 5.093 5.508 -0.415 RESID 66 (F): CA 55.185 55.185 55.996 -0.811 RESID 66 (F): CB 39.141 39.141 42.213 -3.072 RESID 66 (F): H 9.352 9.352 9.003 0.349 RESID 67 (T): N 109.616 109.616 112.284 -2.668 RESID 67 (T): HA 4.248 4.248 4.328 -0.080 RESID 67 (T): CA 60.963 60.963 63.486 -2.523 RESID 67 (T): CB 66.974 66.974 69.433 -2.459 RESID 67 (T): H 9.072 9.072 8.915 0.157 RESID 68 (S): N 111.776 111.776 113.850 -2.074 RESID 68 (S): HA 4.922 4.922 4.974 -0.052 RESID 68 (S): CA 53.411 53.411 56.623 -3.212 RESID 68 (S): CB 63.507 63.507 65.523 -2.016 RESID 68 (S): H 7.511 7.511 8.460 -0.949 RESID 69 (V): N 123.476 123.476 124.453 -0.977 RESID 69 (V): HA 3.405 3.405 3.907 -0.502 RESID 69 (V): CA 62.588 62.588 66.259 -3.671 RESID 69 (V): CB 28.878 28.878 31.818 -2.940 RESID 69 (V): H 8.854 8.854 9.091 -0.237 RESID 70 (F): N 119.530 119.530 117.593 1.937 RESID 70 (F): HA 4.229 4.229 4.226 0.003 RESID 70 (F): CA 57.902 57.902 61.923 -4.021 RESID 70 (F): CB 36.263 36.263 39.198 -2.935 RESID 70 (F): H 7.673 7.673 7.882 -0.209 RESID 71 (D): N 120.024 120.024 119.153 0.871 RESID 71 (D): HA 4.176 4.176 4.485 -0.309 RESID 71 (D): CA 54.306 54.306 55.929 -1.623 RESID 71 (D): CB 37.867 37.867 40.488 -2.621 RESID 71 (D): H 7.585 7.585 7.820 -0.235 RESID 72 (C): N 119.689 119.689 120.691 -1.002 RESID 72 (C): HA 2.796 2.796 2.552 0.244 RESID 72 (C): CA 57.147 57.147 61.985 -4.838 RESID 72 (C): CB 25.349 25.349 27.898 -2.549 RESID 72 (C): H 7.087 7.087 7.547 -0.460 RESID 73 (Q): N 117.350 117.350 118.621 -1.271 RESID 73 (Q): HA 4.406 4.406 3.934 0.471 RESID 73 (Q): CA 56.361 56.361 58.915 -2.554 RESID 73 (Q): CB 26.883 26.883 28.581 -1.698 RESID 73 (Q): H 8.478 8.478 8.205 0.273 RESID 74 (K): N 119.692 119.692 118.500 1.192 RESID 74 (K): HA 3.774 3.774 4.118 -0.344 RESID 74 (K): CA 56.827 56.827 59.117 -2.290 RESID 74 (K): CB 29.502 29.502 32.378 -2.876 RESID 74 (K): H 7.468 7.468 7.429 0.039 RESID 75 (A): N 124.287 124.287 122.546 1.741 RESID 75 (A): HA 2.595 2.595 3.633 -1.038 RESID 75 (A): CA 51.696 51.696 54.804 -3.108 RESID 75 (A): CB 17.091 17.091 18.063 -0.972 RESID 75 (A): H 7.549 7.549 7.280 0.269 RESID 76 (M): N 118.919 118.919 118.494 0.425 RESID 76 (M): HA 3.490 3.490 3.757 -0.267 RESID 76 (M): CA 56.956 56.956 59.024 -2.068 RESID 76 (M): CB 28.966 28.966 32.346 -3.380 RESID 76 (M): H 8.700 8.700 8.161 0.539 RESID 77 (Q): N 118.282 118.282 117.660 0.622 RESID 77 (Q): HA 3.856 3.856 3.967 -0.111 RESID 77 (Q): CA 55.700 55.700 58.465 -2.765 RESID 77 (Q): CB 25.781 25.781 28.500 -2.719 RESID 77 (Q): H 7.798 7.798 8.005 -0.207 RESID 78 (G): N 106.137 106.137 106.584 -0.447 RESID 78 (G): CA 43.748 43.748 46.380 -2.632 RESID 78 (G): H 7.797 7.797 7.954 -0.157 RESID 79 (L): N 118.753 118.753 118.223 0.530 RESID 79 (L): HA 4.190 4.190 4.411 -0.221 RESID 79 (L): CA 53.263 53.263 53.470 -0.207 RESID 79 (L): CB 40.914 40.914 42.553 -1.639 RESID 79 (L): H 8.039 8.039 7.383 0.656 RESID 80 (T): N 114.360 114.360 117.669 -3.309 RESID 80 (T): HA 3.550 3.550 4.016 -0.466 RESID 80 (T): CA 63.539 63.539 64.732 -1.193 RESID 80 (T): CB 66.102 66.102 68.251 -2.149 RESID 80 (T): H 7.177 7.177 7.634 -0.457 RESID 81 (G): N 115.554 115.554 114.784 0.770 RESID 81 (G): CA 42.993 42.993 44.694 -1.701 RESID 81 (G): H 8.680 8.680 8.021 0.659 RESID 82 (R): N 120.945 120.945 122.087 -1.142 RESID 82 (R): HA 4.093 4.093 4.461 -0.368 RESID 82 (R): CA 53.446 53.446 55.295 -1.849 RESID 82 (R): CB 28.148 28.148 31.200 -3.052 RESID 82 (R): H 7.520 7.520 8.025 -0.505 RESID 83 (K): N 121.584 121.584 119.142 2.442 RESID 83 (K): HA 5.008 5.008 5.164 -0.156 RESID 83 (K): CA 52.722 52.722 55.587 -2.865 RESID 83 (K): CB 31.590 31.590 34.385 -2.795 RESID 83 (K): H 8.165 8.165 8.458 -0.293 RESID 84 (F): N 125.104 125.104 123.322 1.782 RESID 84 (F): HA 4.437 4.437 4.659 -0.222 RESID 84 (F): CA 54.773 54.773 56.821 -2.048 RESID 84 (F): CB 39.087 39.087 38.893 0.194 RESID 84 (F): H 8.656 8.656 9.098 -0.442 RESID 85 (A): N 127.849 127.849 120.621 7.228 RESID 85 (A): HA 3.768 3.768 4.152 -0.384 RESID 85 (A): CA 51.048 51.048 52.792 -1.744 RESID 85 (A): CB 14.121 14.121 19.314 -5.194 RESID 85 (A): H 8.831 8.831 7.871 0.960 RESID 86 (N): N 113.065 113.065 116.161 -3.096 RESID 86 (N): HA 4.359 4.359 4.844 -0.485 RESID 86 (N): CA 51.409 51.409 53.569 -2.160 RESID 86 (N): CB 35.722 35.722 41.220 -5.498 RESID 86 (N): H 8.406 8.406 8.610 -0.204 RESID 87 (R): N 121.167 121.167 119.000 2.167 RESID 87 (R): HA 4.521 4.521 4.696 -0.175 RESID 87 (R): CA 52.786 52.786 54.267 -1.482 RESID 87 (R): CB 29.880 29.880 32.904 -3.024 RESID 87 (R): H 8.250 8.250 8.109 0.141 RESID 88 (V): N 121.437 121.437 122.496 -1.059 RESID 88 (V): HA 4.274 4.274 4.102 0.172 RESID 88 (V): CA 59.281 59.281 62.627 -3.346 RESID 88 (V): CB 30.290 30.290 32.372 -2.082 RESID 88 (V): H 8.279 8.279 8.402 -0.123 RESID 89 (V): N 127.754 127.754 129.394 -1.640 RESID 89 (V): HA 4.112 4.112 4.056 0.056 RESID 89 (V): CA 61.131 61.131 62.984 -1.853 RESID 89 (V): CB 30.108 30.108 32.035 -1.927 RESID 89 (V): H 8.601 8.601 8.693 -0.092 RESID 90 (V): N 127.874 127.874 126.588 1.286 RESID 90 (V): HA 4.321 4.321 4.378 -0.057 RESID 90 (V): CA 58.489 58.489 60.205 -1.716 RESID 90 (V): CB 32.346 32.346 33.697 -1.351 RESID 90 (V): H 7.866 7.866 7.889 -0.023 RESID 91 (T): N 114.187 114.187 116.534 -2.347 RESID 91 (T): HA 5.528 5.528 4.862 0.666 RESID 91 (T): CA 56.193 56.193 60.257 -4.064 RESID 91 (T): CB 69.553 69.553 70.526 -0.973 RESID 91 (T): H 8.119 8.119 8.277 -0.158 RESID 92 (K): N 116.111 116.111 121.510 -5.399 RESID 92 (K): HA 4.346 4.346 4.450 -0.104 RESID 92 (K): CA 52.654 52.654 54.903 -2.249 RESID 92 (K): CB 33.887 33.887 36.905 -3.018 RESID 92 (K): H 8.199 8.199 8.464 -0.265 RESID 93 (Y): N 121.017 121.017 120.465 0.552 RESID 93 (Y): HA 4.960 4.960 4.429 0.531 RESID 93 (Y): CA 56.410 56.410 59.341 -2.931 RESID 93 (Y): CB 36.540 36.540 39.505 -2.965 RESID 93 (Y): H 8.450 8.450 8.530 -0.080 RESID 94 (C): N 119.566 119.566 119.053 0.513 RESID 94 (C): HA 4.812 4.812 5.079 -0.267 RESID 94 (C): CA 54.001 54.001 57.155 -3.154 RESID 94 (C): CB 27.586 27.586 31.709 -4.123 RESID 94 (C): H 8.614 8.614 9.150 -0.536 RESID 95 (D): N 128.707 128.707 120.455 8.252 RESID 95 (D): HA 4.837 4.837 5.079 -0.242 RESID 95 (D): CA 50.010 50.010 52.304 -2.294 RESID 95 (D): CB 39.716 39.716 42.178 -2.462 RESID 95 (D): H 8.969 8.969 8.613 0.356 RESID 96 (P): CB 29.735 29.735 32.164 -2.429 RESID 97 (D): N 118.102 118.102 118.905 -0.803 RESID 97 (D): HA 4.429 4.429 4.491 -0.062 RESID 97 (D): CA 55.041 55.041 57.858 -2.817 RESID 97 (D): CB 37.759 37.759 40.647 -2.888 RESID 97 (D): H 8.189 8.189 8.772 -0.583 RESID 98 (S): N 116.394 116.394 115.765 0.629 RESID 98 (S): HA 3.961 3.961 4.184 -0.223 RESID 98 (S): CA 59.519 59.519 61.355 -1.836 RESID 98 (S): H 7.792 7.792 7.876 -0.084 RESID 99 (Y): N 121.890 121.890 123.183 -1.293 RESID 99 (Y): HA 3.742 3.742 4.197 -0.455 RESID 99 (Y): CA 58.797 58.797 61.165 -2.368 RESID 99 (Y): CB 36.175 36.175 38.636 -2.461 RESID 99 (Y): H 7.625 7.625 7.341 0.284 RESID 100 (H): N 118.065 118.065 116.587 1.478 RESID 100 (H): HA 4.130 4.130 4.430 -0.300 RESID 100 (H): CA 55.608 55.608 58.243 -2.635 RESID 100 (H): CB 25.794 25.794 30.219 -4.425 RESID 100 (H): H 8.425 8.425 7.776 0.649 RESID 101 (R): N 116.756 116.756 119.815 -3.059 RESID 101 (R): HA 4.101 4.101 4.529 -0.428 RESID 101 (R): CA 53.641 53.641 54.791 -1.150 RESID 101 (R): CB 28.109 28.109 31.142 -3.033 RESID 101 (R): H 7.406 7.406 7.688 -0.282 RESID 102 (R): N 115.254 115.254 119.670 -4.416 RESID 102 (R): HA 2.300 2.300 3.590 -1.290 RESID 102 (R): CA 53.586 53.586 54.933 -1.347 RESID 102 (R): CB 25.084 25.084 29.800 -4.716 RESID 102 (R): H 7.297 7.297 8.389 -1.092 RESID 103 (D): N 119.588 119.588 121.707 -2.119 RESID 103 (D): HA 4.346 4.346 4.417 -0.071 RESID 103 (D): CA 49.581 49.581 53.203 -3.622 RESID 103 (D): CB 37.749 37.749 40.309 -2.560 RESID 103 (D): H 7.467 7.467 7.054 0.413 RESID 104 (F): N 120.438 120.438 120.660 -0.222 RESID 104 (F): HA 4.340 4.340 4.828 -0.488 RESID 104 (F): CA 52.701 52.701 56.675 -3.974 RESID 104 (F): CB 36.842 36.842 40.503 -3.661 RESID 104 (F): H 7.138 7.138 7.188 -0.050 N HA C CA CB H RESID 3 (H): 1.436 -0.062 ----- -3.066 -4.174 -0.287 RESID 4 (P): ----- -1.514 ----- -2.516 -2.165 ----- RESID 5 (T): -0.150 -0.037 ----- -2.753 -2.289 -1.678 RESID 6 (E): -4.753 -0.122 ----- -1.747 -3.530 1.518 RESID 7 (V): 2.877 0.215 ----- -2.561 -3.045 0.955 RESID 8 (L): 10.494 -0.347 ----- -4.734 -3.154 0.576 RESID 9 (C): 2.743 -0.060 ----- -3.663 -4.038 -0.145 RESID 10 (L): -1.119 -0.571 ----- -1.838 -2.072 0.259 RESID 11 (M): 1.096 -0.055 ----- -3.694 -1.057 0.558 RESID 12 (N): 1.128 -0.035 ----- -2.983 -1.196 -0.172 RESID 13 (M): 0.343 -0.401 ----- -3.210 -1.671 0.518 RESID 14 (V): -2.373 0.214 ----- -4.532 0.135 -0.867 RESID 15 (L): 1.492 0.079 ----- -3.017 -0.699 -0.631 RESID 16 (P): ----- -0.596 ----- -8.591 -2.706 ----- RESID 17 (E): 3.902 -0.218 ----- -2.272 -2.158 -0.697 RESID 18 (E): -6.138 -0.330 ----- -1.361 -3.826 1.268 RESID 19 (L): -8.533 0.128 ----- -4.157 0.126 -0.925 RESID 20 (L): 1.267 -0.454 ----- -0.832 -3.542 -1.005 RESID 21 (D): -0.704 -0.262 ----- -2.995 -2.851 0.438 RESID 22 (D): 0.984 -0.164 ----- -1.058 -2.706 -0.146 RESID 23 (E): 1.677 -0.063 ----- -1.578 -3.084 -0.181 RESID 24 (E): 0.103 -0.275 ----- -2.102 -3.469 0.436 RESID 25 (Y): -0.531 -0.164 ----- -1.902 -2.606 0.626 RESID 26 (E): -1.174 -0.212 ----- -3.083 -3.406 -0.205 RESID 27 (E): -1.123 -0.079 ----- -2.673 -3.205 -0.079 RESID 28 (I): 2.328 0.098 ----- -3.120 -2.747 0.573 RESID 29 (V): 1.662 -0.532 ----- -1.352 -2.189 0.613 RESID 30 (E): -2.575 -0.225 ----- -2.883 -3.241 0.016 RESID 31 (D): 0.781 0.005 ----- -2.795 -3.576 -0.003 RESID 32 (V): 4.054 -0.459 ----- 0.148 -2.998 1.318 RESID 33 (R): 1.301 -0.494 ----- -0.911 -2.724 1.274 RESID 34 (D): 1.789 -0.051 ----- -2.293 -2.669 0.875 RESID 35 (E): 2.319 -0.080 ----- -1.986 -2.301 0.468 RESID 36 (C): -3.655 -0.358 ----- 2.558 -3.679 1.093 RESID 37 (S): -1.796 0.722 ----- -3.496 -2.176 0.287 RESID 38 (K): -1.136 -0.173 ----- -3.330 -3.051 -0.764 RESID 39 (Y): 1.155 -0.288 ----- -1.959 -2.337 -0.544 RESID 40 (G): -1.822 ----- ----- -3.261 ----- -0.075 RESID 41 (L): -3.510 -0.585 ----- -1.863 -5.248 -1.371 RESID 42 (V): 1.202 -0.201 ----- -2.408 -2.112 0.083 RESID 43 (K): 2.623 -0.038 ----- -3.072 -1.324 0.398 RESID 44 (S): 2.572 -0.158 ----- -1.327 -1.518 0.398 RESID 45 (I): -1.629 0.365 ----- -2.862 -1.082 -0.231 RESID 46 (E): -1.129 0.008 ----- -1.808 -0.862 0.315 RESID 47 (I): -3.857 0.030 ----- -2.188 -3.171 0.077 RESID 48 (P): ----- ----- ----- ----- -1.994 ----- RESID 49 (R): -5.209 0.244 ----- ----- 0.604 -0.367 RESID 50 (P): ----- 0.034 ----- -2.110 -3.145 ----- RESID 51 (V): 0.265 -0.286 ----- -2.011 0.137 0.096 RESID 52 (D): -1.675 -0.050 ----- -1.488 -2.599 -0.205 RESID 53 (G): 4.523 ----- ----- -2.028 ----- 0.586 RESID 54 (V): -1.832 0.020 ----- -3.437 -0.258 -0.136 RESID 55 (E): -0.424 -0.117 ----- -2.358 -3.682 0.034 RESID 56 (V): 3.780 -0.194 ----- -1.457 -3.903 -0.603 RESID 57 (P): ----- -0.444 ----- -2.787 -1.228 ----- RESID 58 (G): -1.533 ----- ----- -2.109 ----- 0.393 RESID 59 (C): -3.317 -0.709 ----- -1.058 -4.179 -0.468 RESID 60 (G): 4.062 ----- ----- -3.908 ----- 1.784 RESID 61 (K): 1.894 -0.030 ----- -2.912 0.096 0.910 RESID 62 (I): -2.218 -0.581 ----- -1.989 -2.370 -0.827 RESID 63 (F): 2.558 -0.353 ----- -2.470 -3.220 -0.039 RESID 64 (V): 3.315 -0.575 ----- -1.742 -3.967 0.013 RESID 65 (E): 3.144 -0.093 ----- -2.614 -4.703 0.112 RESID 66 (F): 3.350 -0.415 ----- -0.811 -3.072 0.349 RESID 67 (T): -2.668 -0.080 ----- -2.523 -2.459 0.157 RESID 68 (S): -2.074 -0.052 ----- -3.212 -2.016 -0.949 RESID 69 (V): -0.977 -0.502 ----- -3.671 -2.940 -0.237 RESID 70 (F): 1.937 0.003 ----- -4.021 -2.935 -0.209 RESID 71 (D): 0.871 -0.309 ----- -1.623 -2.621 -0.235 RESID 72 (C): -1.002 0.244 ----- -4.838 -2.549 -0.460 RESID 73 (Q): -1.271 0.471 ----- -2.554 -1.698 0.273 RESID 74 (K): 1.192 -0.344 ----- -2.290 -2.876 0.039 RESID 75 (A): 1.741 -1.038 ----- -3.108 -0.972 0.269 RESID 76 (M): 0.425 -0.267 ----- -2.068 -3.380 0.539 RESID 77 (Q): 0.622 -0.111 ----- -2.765 -2.719 -0.207 RESID 78 (G): -0.447 ----- ----- -2.632 ----- -0.157 RESID 79 (L): 0.530 -0.221 ----- -0.207 -1.639 0.656 RESID 80 (T): -3.309 -0.466 ----- -1.193 -2.149 -0.457 RESID 81 (G): 0.770 ----- ----- -1.701 ----- 0.659 RESID 82 (R): -1.142 -0.368 ----- -1.849 -3.052 -0.505 RESID 83 (K): 2.442 -0.156 ----- -2.865 -2.795 -0.293 RESID 84 (F): 1.782 -0.222 ----- -2.048 0.194 -0.442 RESID 85 (A): 7.228 -0.384 ----- -1.744 -5.194 0.960 RESID 86 (N): -3.096 -0.485 ----- -2.160 -5.498 -0.204 RESID 87 (R): 2.167 -0.175 ----- -1.482 -3.024 0.141 RESID 88 (V): -1.059 0.172 ----- -3.346 -2.082 -0.123 RESID 89 (V): -1.640 0.056 ----- -1.853 -1.927 -0.092 RESID 90 (V): 1.286 -0.057 ----- -1.716 -1.351 -0.023 RESID 91 (T): -2.347 0.666 ----- -4.064 -0.973 -0.158 RESID 92 (K): -5.399 -0.104 ----- -2.249 -3.018 -0.265 RESID 93 (Y): 0.552 0.531 ----- -2.931 -2.965 -0.080 RESID 94 (C): 0.513 -0.267 ----- -3.154 -4.123 -0.536 RESID 95 (D): 8.252 -0.242 ----- -2.294 -2.462 0.356 RESID 96 (P): ----- ----- ----- ----- -2.429 ----- RESID 97 (D): -0.803 -0.062 ----- -2.817 -2.888 -0.583 RESID 98 (S): 0.629 -0.223 ----- -1.836 ----- -0.084 RESID 99 (Y): -1.293 -0.455 ----- -2.368 -2.461 0.284 RESID 100 (H): 1.478 -0.300 ----- -2.635 -4.425 0.649 RESID 101 (R): -3.059 -0.428 ----- -1.150 -3.033 -0.282 RESID 102 (R): -4.416 -1.290 ----- -1.347 -4.716 -1.092 RESID 103 (D): -2.119 -0.071 ----- -3.622 -2.560 0.413 RESID 104 (F): -0.222 -0.488 ----- -3.974 -3.661 -0.050 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 96 Average Difference: -0.108 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 94 Average Difference: 0.195 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.743 ppm Count: 100 Average Difference: 2.454 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 2.853 ppm Count: 95 Average Difference: 2.571 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 96 Average Difference: -0.044 +/- 0.614 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.544 -2.087 RESID 3 (H): N 118.891 118.891 117.497 1.394 RESID 3 (H): HA 4.833 4.833 4.847 -0.014 RESID 3 (H): CA 50.518 50.518 53.129 -2.611 RESID 3 (H): CB 26.412 26.412 30.562 -4.150 RESID 3 (H): H 8.079 8.079 8.463 -0.384 RESID 4 (P): HA 2.016 2.016 3.828 -1.812 RESID 4 (P): CA 59.967 59.967 62.575 -2.608 RESID 4 (P): CB 29.938 29.938 32.090 -2.152 RESID 5 (T): N 113.236 113.236 112.757 0.479 RESID 5 (T): HA 4.430 4.430 4.515 -0.085 RESID 5 (T): CA 56.748 56.748 59.492 -2.744 RESID 5 (T): CB 69.859 69.859 71.238 -1.379 RESID 5 (T): H 6.242 6.242 7.738 -1.496 RESID 6 (E): N 114.417 114.417 118.757 -4.340 RESID 6 (E): HA 4.175 4.175 4.393 -0.218 RESID 6 (E): CA 55.424 55.424 57.298 -1.874 RESID 6 (E): CB 26.129 26.129 29.032 -2.903 RESID 6 (E): H 10.185 10.185 8.736 1.449 RESID 7 (V): N 119.290 119.290 118.662 0.628 RESID 7 (V): HA 5.038 5.038 4.893 0.145 RESID 7 (V): CA 58.276 58.276 60.727 -2.451 RESID 7 (V): CB 30.522 30.522 34.952 -4.430 RESID 7 (V): H 8.270 8.270 7.415 0.855 RESID 8 (L): N 130.138 130.138 123.475 6.663 RESID 8 (L): HA 4.641 4.641 5.195 -0.554 RESID 8 (L): CA 49.788 49.788 52.967 -3.179 RESID 8 (L): CB 43.885 43.885 47.280 -3.395 RESID 8 (L): H 9.316 9.316 9.104 0.212 RESID 9 (C): N 123.769 123.769 121.351 2.418 RESID 9 (C): HA 5.039 5.039 4.466 0.573 RESID 9 (C): CA 53.248 53.248 56.687 -3.439 RESID 9 (C): CB 26.228 26.228 27.265 -1.037 RESID 9 (C): H 8.902 8.902 8.907 -0.005 RESID 10 (L): N 127.313 127.313 129.265 -1.952 RESID 10 (L): HA 4.584 4.584 4.788 -0.204 RESID 10 (L): CA 51.368 51.368 53.763 -2.395 RESID 10 (L): CB 40.709 40.709 43.264 -2.555 RESID 10 (L): H 9.203 9.203 8.739 0.464 RESID 11 (M): N 124.158 124.158 117.558 6.600 RESID 11 (M): HA 4.481 4.481 4.865 -0.384 RESID 11 (M): CA 52.655 52.655 54.859 -2.204 RESID 11 (M): CB 33.156 33.156 36.782 -3.626 RESID 11 (M): H 9.161 9.161 7.663 1.498 RESID 12 (N): N 114.067 114.067 114.422 -0.355 RESID 12 (N): HA 4.281 4.281 4.302 -0.021 RESID 12 (N): CA 51.685 51.685 55.124 -3.439 RESID 12 (N): CB 35.314 35.314 37.130 -1.816 RESID 12 (N): H 8.842 8.842 9.013 -0.171 RESID 13 (M): N 118.202 118.202 117.935 0.267 RESID 13 (M): HA 3.952 3.952 4.198 -0.246 RESID 13 (M): CA 55.132 55.132 58.554 -3.422 RESID 13 (M): CB 31.944 31.944 33.824 -1.880 RESID 13 (M): H 8.519 8.519 8.092 0.427 RESID 14 (V): N 110.436 110.436 110.141 0.295 RESID 14 (V): HA 4.452 4.452 4.578 -0.126 RESID 14 (V): CA 55.821 55.821 58.832 -3.011 RESID 14 (V): CB 32.754 32.754 34.281 -1.527 RESID 14 (V): H 6.949 6.949 7.445 -0.496 RESID 15 (L): N 123.248 123.248 122.187 1.061 RESID 15 (L): HA 4.779 4.779 4.656 0.123 RESID 15 (L): CA 48.881 48.881 52.725 -3.844 RESID 15 (L): CB 39.500 39.500 41.328 -1.828 RESID 15 (L): H 8.346 8.346 8.765 -0.419 RESID 16 (P): HA 3.883 3.883 4.392 -0.509 RESID 16 (P): CA 56.106 56.106 64.030 -7.924 RESID 16 (P): CB 29.513 29.513 31.870 -2.357 RESID 17 (E): N 119.496 119.496 115.233 4.263 RESID 17 (E): HA 4.111 4.111 4.523 -0.412 RESID 17 (E): CA 54.495 54.495 56.197 -1.702 RESID 17 (E): CB 26.888 26.888 28.839 -1.951 RESID 17 (E): H 7.754 7.754 8.329 -0.575 RESID 18 (E): N 112.697 112.697 119.130 -6.433 RESID 18 (E): HA 3.978 3.978 4.489 -0.511 RESID 18 (E): CA 56.285 56.285 55.895 0.390 RESID 18 (E): CB 26.076 26.076 30.752 -4.676 RESID 18 (E): H 8.975 8.975 7.968 1.007 RESID 19 (L): N 113.096 113.096 122.130 -9.034 RESID 19 (L): HA 4.419 4.419 4.714 -0.295 RESID 19 (L): CA 50.949 50.949 54.245 -3.296 RESID 19 (L): CB 40.343 40.343 42.258 -1.915 RESID 19 (L): H 7.266 7.266 7.879 -0.613 RESID 20 (L): N 119.130 119.130 120.170 -1.040 RESID 20 (L): HA 4.038 4.038 4.610 -0.572 RESID 20 (L): CA 54.002 54.002 54.890 -0.888 RESID 20 (L): CB 40.266 40.266 42.861 -2.595 RESID 20 (L): H 7.102 7.102 8.138 -1.036 RESID 21 (D): N 120.713 120.713 122.831 -2.118 RESID 21 (D): HA 4.607 4.607 4.640 -0.033 RESID 21 (D): CA 50.806 50.806 54.971 -4.165 RESID 21 (D): CB 40.567 40.567 40.663 -0.096 RESID 21 (D): H 8.071 8.071 8.377 -0.306 RESID 22 (D): N 126.353 126.353 125.167 1.186 RESID 22 (D): HA 4.242 4.242 4.283 -0.041 RESID 22 (D): CA 55.650 55.650 57.044 -1.394 RESID 22 (D): CB 38.083 38.083 41.003 -2.920 RESID 22 (D): H 8.835 8.835 8.763 0.072 RESID 23 (E): N 119.623 119.623 119.290 0.333 RESID 23 (E): HA 4.066 4.066 4.235 -0.169 RESID 23 (E): CA 56.840 56.840 58.417 -1.577 RESID 23 (E): CB 26.412 26.412 29.447 -3.035 RESID 23 (E): H 8.177 8.177 8.360 -0.183 RESID 24 (E): N 121.959 121.959 121.500 0.459 RESID 24 (E): HA 3.996 3.996 4.326 -0.330 RESID 24 (E): CA 56.361 56.361 58.883 -2.522 RESID 24 (E): CB 26.457 26.457 29.064 -2.607 RESID 24 (E): H 8.218 8.218 8.583 -0.365 RESID 25 (Y): N 119.522 119.522 120.765 -1.243 RESID 25 (Y): HA 3.951 3.951 4.057 -0.106 RESID 25 (Y): CA 59.647 59.647 61.919 -2.272 RESID 25 (Y): CB 36.005 36.005 38.463 -2.458 RESID 25 (Y): H 8.694 8.694 8.029 0.665 RESID 26 (E): N 116.410 116.410 117.408 -0.998 RESID 26 (E): HA 3.702 3.702 4.162 -0.460 RESID 26 (E): CA 56.329 56.329 59.103 -2.774 RESID 26 (E): CB 26.178 26.178 29.387 -3.209 RESID 26 (E): H 7.852 7.852 7.940 -0.088 RESID 27 (E): N 118.895 118.895 119.950 -1.055 RESID 27 (E): HA 3.921 3.921 4.032 -0.111 RESID 27 (E): CA 56.445 56.445 59.339 -2.894 RESID 27 (E): CB 26.240 26.240 29.582 -3.342 RESID 27 (E): H 7.555 7.555 7.573 -0.018 RESID 28 (I): N 121.720 121.720 119.634 2.086 RESID 28 (I): HA 3.642 3.642 3.633 0.009 RESID 28 (I): CA 62.355 62.355 64.871 -2.517 RESID 28 (I): CB 35.066 35.066 37.873 -2.807 RESID 28 (I): H 7.918 7.918 8.037 -0.119 RESID 29 (V): N 119.336 119.336 119.752 -0.416 RESID 29 (V): HA 3.035 3.035 3.476 -0.441 RESID 29 (V): CA 64.607 64.607 66.784 -2.177 RESID 29 (V): CB 29.064 29.064 30.811 -1.747 RESID 29 (V): H 7.832 7.832 7.386 0.446 RESID 30 (E): N 116.291 116.291 119.229 -2.938 RESID 30 (E): HA 3.877 3.877 3.997 -0.120 RESID 30 (E): CA 56.061 56.061 59.577 -3.516 RESID 30 (E): CB 26.111 26.111 29.150 -3.039 RESID 30 (E): H 7.405 7.405 7.712 -0.307 RESID 31 (D): N 120.811 120.811 120.267 0.544 RESID 31 (D): HA 4.374 4.374 4.395 -0.021 RESID 31 (D): CA 54.532 54.532 57.076 -2.544 RESID 31 (D): CB 37.285 37.285 40.729 -3.444 RESID 31 (D): H 8.471 8.471 7.589 0.882 RESID 32 (V): N 121.006 121.006 119.116 1.890 RESID 32 (V): HA 3.411 3.411 3.604 -0.193 RESID 32 (V): CA 64.215 64.215 65.368 -1.153 RESID 32 (V): CB 28.545 28.545 31.255 -2.710 RESID 32 (V): H 8.655 8.655 7.781 0.874 RESID 33 (R): N 122.143 122.143 121.149 0.994 RESID 33 (R): HA 3.493 3.493 3.917 -0.424 RESID 33 (R): CA 58.431 58.431 59.667 -1.236 RESID 33 (R): CB 27.232 27.232 29.710 -2.478 RESID 33 (R): H 8.507 8.507 8.240 0.267 RESID 34 (D): N 120.971 120.971 117.507 3.464 RESID 34 (D): HA 4.256 4.256 4.399 -0.143 RESID 34 (D): CA 55.100 55.100 57.096 -1.996 RESID 34 (D): CB 38.076 38.076 40.876 -2.800 RESID 34 (D): H 8.633 8.633 7.634 0.999 RESID 35 (E): N 119.918 119.918 118.203 1.715 RESID 35 (E): HA 4.064 4.064 4.202 -0.138 RESID 35 (E): CA 56.431 56.431 58.658 -2.227 RESID 35 (E): CB 26.860 26.860 29.942 -3.082 RESID 35 (E): H 8.184 8.184 7.738 0.446 RESID 36 (C): N 114.288 114.288 118.861 -4.573 RESID 36 (C): HA 4.374 4.374 4.519 -0.145 RESID 36 (C): CA 62.543 62.543 62.061 0.482 RESID 36 (C): CB 24.910 24.910 26.389 -1.479 RESID 36 (C): H 8.584 8.584 8.414 0.170 RESID 37 (S): N 114.987 114.987 117.123 -2.136 RESID 37 (S): HA 5.135 5.135 4.560 0.575 RESID 37 (S): CA 58.124 58.124 60.813 -2.689 RESID 37 (S): CB 60.481 60.481 62.731 -2.250 RESID 37 (S): H 8.164 8.164 8.200 -0.036 RESID 38 (K): N 119.574 119.574 121.963 -2.389 RESID 38 (K): HA 3.804 3.804 4.056 -0.252 RESID 38 (K): CA 55.490 55.490 59.041 -3.551 RESID 38 (K): CB 29.371 29.371 32.490 -3.119 RESID 38 (K): H 7.111 7.111 7.986 -0.875 RESID 39 (Y): N 116.372 116.372 116.250 0.122 RESID 39 (Y): HA 4.304 4.304 4.500 -0.196 RESID 39 (Y): CA 55.924 55.924 58.186 -2.262 RESID 39 (Y): CB 37.122 37.122 39.253 -2.131 RESID 39 (Y): H 7.576 7.576 7.914 -0.338 RESID 40 (G): N 103.718 103.718 105.251 -1.533 RESID 40 (G): CA 42.186 42.186 44.699 -2.513 RESID 40 (G): H 7.380 7.380 7.392 -0.012 RESID 41 (L): N 118.877 118.877 122.289 -3.412 RESID 41 (L): HA 4.332 4.332 4.921 -0.589 RESID 41 (L): CA 53.070 53.070 53.103 -0.033 RESID 41 (L): CB 39.959 39.959 45.552 -5.593 RESID 41 (L): H 8.260 8.260 8.341 -0.081 RESID 42 (V): N 127.032 127.032 125.589 1.443 RESID 42 (V): HA 3.507 3.507 3.055 0.452 RESID 42 (V): CA 59.948 59.948 61.352 -1.404 RESID 42 (V): CB 30.002 30.002 32.725 -2.723 RESID 42 (V): H 8.598 8.598 8.421 0.177 RESID 43 (K): N 130.977 130.977 126.725 4.252 RESID 43 (K): HA 4.126 4.126 4.572 -0.446 RESID 43 (K): CA 55.022 55.022 56.707 -1.685 RESID 43 (K): CB 32.093 32.093 34.227 -2.134 RESID 43 (K): H 9.307 9.307 8.933 0.374 RESID 44 (S): N 110.453 110.453 112.098 -1.645 RESID 44 (S): HA 4.492 4.492 4.747 -0.255 RESID 44 (S): CA 55.890 55.890 57.826 -1.936 RESID 44 (S): CB 62.940 62.940 66.563 -3.623 RESID 44 (S): H 7.938 7.938 7.549 0.389 RESID 45 (I): N 118.542 118.542 122.109 -3.567 RESID 45 (I): HA 5.050 5.050 4.880 0.170 RESID 45 (I): CA 57.531 57.531 60.430 -2.899 RESID 45 (I): CB 40.320 40.320 40.523 -0.203 RESID 45 (I): H 8.136 8.136 8.482 -0.346 RESID 46 (E): N 125.456 125.456 127.844 -2.388 RESID 46 (E): HA 4.700 4.700 4.702 -0.002 RESID 46 (E): CA 52.467 52.467 54.529 -2.062 RESID 46 (E): CB 30.763 30.763 31.818 -1.055 RESID 46 (E): H 9.364 9.364 9.241 0.123 RESID 47 (I): N 122.471 122.471 125.751 -3.280 RESID 47 (I): HA 4.705 4.705 4.708 -0.003 RESID 47 (I): CA 56.335 56.335 58.472 -2.137 RESID 47 (I): CB 36.788 36.788 39.642 -2.854 RESID 47 (I): H 8.672 8.672 8.099 0.573 RESID 48 (P): CB 29.876 29.876 31.855 -1.979 RESID 49 (R): N 120.907 120.907 121.465 -0.558 RESID 49 (R): HA 4.707 4.707 4.846 -0.139 RESID 49 (R): CB 29.928 29.928 30.114 -0.187 RESID 49 (R): H 7.944 7.944 8.306 -0.362 RESID 50 (P): HA 4.392 4.392 4.559 -0.167 RESID 50 (P): CA 60.628 60.628 62.391 -1.763 RESID 50 (P): CB 29.626 29.626 32.354 -2.728 RESID 51 (V): N 121.425 121.425 122.433 -1.008 RESID 51 (V): HA 3.987 3.987 4.165 -0.178 RESID 51 (V): CA 58.857 58.857 61.638 -2.781 RESID 51 (V): CB 32.238 32.238 31.980 0.258 RESID 51 (V): H 7.992 7.992 8.501 -0.509 RESID 52 (D): N 127.160 127.160 129.310 -2.150 RESID 52 (D): HA 4.237 4.237 4.273 -0.036 RESID 52 (D): CA 53.288 53.288 55.178 -1.890 RESID 52 (D): CB 37.950 37.950 40.375 -2.425 RESID 52 (D): H 8.746 8.746 9.253 -0.507 RESID 53 (G): N 108.483 108.483 104.134 4.349 RESID 53 (G): CA 42.974 42.974 44.889 -1.915 RESID 53 (G): H 8.589 8.589 8.352 0.237 RESID 54 (V): N 120.874 120.874 123.069 -2.195 RESID 54 (V): HA 4.159 4.159 4.277 -0.118 RESID 54 (V): CA 58.489 58.489 60.995 -2.506 RESID 54 (V): CB 32.033 32.033 32.788 -0.756 RESID 54 (V): H 7.804 7.804 7.877 -0.073 RESID 55 (E): N 126.140 126.140 126.949 -0.809 RESID 55 (E): HA 4.173 4.173 4.170 0.003 RESID 55 (E): CA 53.696 53.696 56.516 -2.820 RESID 55 (E): CB 26.760 26.760 30.075 -3.315 RESID 55 (E): H 8.578 8.578 8.558 0.020 RESID 56 (V): N 124.648 124.648 117.311 7.337 RESID 56 (V): HA 4.355 4.355 4.515 -0.160 RESID 56 (V): CA 57.070 57.070 58.491 -1.421 RESID 56 (V): CB 29.806 29.806 32.801 -2.995 RESID 56 (V): H 7.661 7.661 8.418 -0.757 RESID 57 (P): HA 4.117 4.117 4.539 -0.422 RESID 57 (P): CA 61.241 61.241 63.950 -2.709 RESID 57 (P): CB 29.245 29.245 31.128 -1.883 RESID 58 (G): N 109.755 109.755 111.568 -1.813 RESID 58 (G): CA 42.847 42.847 44.793 -1.946 RESID 58 (G): H 8.577 8.577 8.469 0.108 RESID 59 (C): N 118.400 118.400 120.891 -2.491 RESID 59 (C): HA 4.055 4.055 4.207 -0.152 RESID 59 (C): CA 59.324 59.324 61.434 -2.110 RESID 59 (C): CB 24.178 24.178 28.240 -4.062 RESID 59 (C): H 7.631 7.631 7.916 -0.285 RESID 60 (G): N 119.002 119.002 116.074 2.928 RESID 60 (G): CA 42.139 42.139 45.534 -3.395 RESID 60 (G): H 10.447 10.447 9.195 1.252 RESID 61 (K): N 122.250 122.250 120.160 2.090 RESID 61 (K): HA 4.331 4.331 4.719 -0.388 RESID 61 (K): CA 52.944 52.944 54.903 -1.959 RESID 61 (K): CB 33.173 33.173 33.444 -0.271 RESID 61 (K): H 8.233 8.233 7.380 0.853 RESID 62 (I): N 118.312 118.312 125.796 -7.484 RESID 62 (I): HA 4.296 4.296 4.496 -0.200 RESID 62 (I): CA 57.386 57.386 59.748 -2.362 RESID 62 (I): CB 39.003 39.003 39.116 -0.113 RESID 62 (I): H 7.272 7.272 8.623 -1.351 RESID 63 (F): N 125.445 125.445 127.425 -1.980 RESID 63 (F): HA 5.300 5.300 5.186 0.114 RESID 63 (F): CA 53.494 53.494 57.220 -3.726 RESID 63 (F): CB 39.791 39.791 41.015 -1.224 RESID 63 (F): H 8.876 8.876 8.543 0.333 RESID 64 (V): N 122.504 122.504 120.994 1.510 RESID 64 (V): HA 4.320 4.320 5.103 -0.783 RESID 64 (V): CA 58.528 58.528 59.977 -1.448 RESID 64 (V): CB 32.571 32.571 36.263 -3.692 RESID 64 (V): H 9.161 9.161 8.809 0.352 RESID 65 (E): N 127.687 127.687 127.536 0.151 RESID 65 (E): HA 4.677 4.677 5.372 -0.695 RESID 65 (E): CA 51.445 51.445 53.645 -2.200 RESID 65 (E): CB 28.559 28.559 33.492 -4.934 RESID 65 (E): H 8.601 8.601 8.754 -0.153 RESID 66 (F): N 126.672 126.672 121.802 4.870 RESID 66 (F): HA 5.093 5.093 5.248 -0.155 RESID 66 (F): CA 55.185 55.185 56.718 -1.533 RESID 66 (F): CB 39.141 39.141 43.140 -3.999 RESID 66 (F): H 9.352 9.352 9.006 0.346 RESID 67 (T): N 109.616 109.616 112.681 -3.065 RESID 67 (T): HA 4.248 4.248 4.257 -0.009 RESID 67 (T): CA 60.963 60.963 63.661 -2.698 RESID 67 (T): CB 66.974 66.974 69.530 -2.556 RESID 67 (T): H 9.072 9.072 8.983 0.089 RESID 68 (S): N 111.776 111.776 112.561 -0.785 RESID 68 (S): HA 4.922 4.922 4.640 0.282 RESID 68 (S): CA 53.411 53.411 57.584 -4.173 RESID 68 (S): CB 63.507 63.507 64.681 -1.174 RESID 68 (S): H 7.511 7.511 7.474 0.037 RESID 69 (V): N 123.476 123.476 124.276 -0.800 RESID 69 (V): HA 3.405 3.405 3.919 -0.514 RESID 69 (V): CA 62.588 62.588 66.075 -3.487 RESID 69 (V): CB 28.878 28.878 31.802 -2.924 RESID 69 (V): H 8.854 8.854 9.015 -0.161 RESID 70 (F): N 119.530 119.530 118.946 0.584 RESID 70 (F): HA 4.229 4.229 4.132 0.097 RESID 70 (F): CA 57.902 57.902 62.776 -4.874 RESID 70 (F): CB 36.263 36.263 37.772 -1.509 RESID 70 (F): H 7.673 7.673 7.865 -0.192 RESID 71 (D): N 120.024 120.024 119.838 0.186 RESID 71 (D): HA 4.176 4.176 4.450 -0.274 RESID 71 (D): CA 54.306 54.306 58.693 -4.387 RESID 71 (D): CB 37.867 37.867 40.418 -2.551 RESID 71 (D): H 7.585 7.585 8.728 -1.143 RESID 72 (C): N 119.689 119.689 118.839 0.850 RESID 72 (C): HA 2.796 2.796 2.859 -0.063 RESID 72 (C): CA 57.147 57.147 63.620 -6.473 RESID 72 (C): CB 25.349 25.349 27.524 -2.175 RESID 72 (C): H 7.087 7.087 7.758 -0.671 RESID 73 (Q): N 117.350 117.350 119.454 -2.104 RESID 73 (Q): HA 4.406 4.406 3.988 0.418 RESID 73 (Q): CA 56.361 56.361 59.299 -2.938 RESID 73 (Q): CB 26.883 26.883 28.756 -1.873 RESID 73 (Q): H 8.478 8.478 8.149 0.329 RESID 74 (K): N 119.692 119.692 118.468 1.224 RESID 74 (K): HA 3.774 3.774 4.049 -0.275 RESID 74 (K): CA 56.827 56.827 59.372 -2.545 RESID 74 (K): CB 29.502 29.502 32.380 -2.877 RESID 74 (K): H 7.468 7.468 7.805 -0.337 RESID 75 (A): N 124.287 124.287 121.109 3.178 RESID 75 (A): HA 2.595 2.595 3.611 -1.016 RESID 75 (A): CA 51.696 51.696 54.583 -2.887 RESID 75 (A): CB 17.091 17.091 18.239 -1.148 RESID 75 (A): H 7.549 7.549 7.586 -0.037 RESID 76 (M): N 118.919 118.919 118.856 0.063 RESID 76 (M): HA 3.490 3.490 3.855 -0.365 RESID 76 (M): CA 56.956 56.956 58.282 -1.326 RESID 76 (M): CB 28.966 28.966 31.703 -2.737 RESID 76 (M): H 8.700 8.700 8.097 0.603 RESID 77 (Q): N 118.282 118.282 117.176 1.106 RESID 77 (Q): HA 3.856 3.856 4.035 -0.179 RESID 77 (Q): CA 55.700 55.700 57.840 -2.140 RESID 77 (Q): CB 25.781 25.781 28.250 -2.469 RESID 77 (Q): H 7.798 7.798 7.634 0.164 RESID 78 (G): N 106.137 106.137 106.874 -0.737 RESID 78 (G): CA 43.748 43.748 46.074 -2.326 RESID 78 (G): H 7.797 7.797 7.865 -0.068 RESID 79 (L): N 118.753 118.753 117.117 1.636 RESID 79 (L): HA 4.190 4.190 4.453 -0.263 RESID 79 (L): CA 53.263 53.263 53.784 -0.521 RESID 79 (L): CB 40.914 40.914 42.911 -1.997 RESID 79 (L): H 8.039 8.039 7.220 0.819 RESID 80 (T): N 114.360 114.360 116.118 -1.758 RESID 80 (T): HA 3.550 3.550 4.115 -0.565 RESID 80 (T): CA 63.539 63.539 65.138 -1.599 RESID 80 (T): CB 66.102 66.102 69.142 -3.040 RESID 80 (T): H 7.177 7.177 7.808 -0.631 RESID 81 (G): N 115.554 115.554 117.339 -1.785 RESID 81 (G): CA 42.993 42.993 45.316 -2.324 RESID 81 (G): H 8.680 8.680 8.804 -0.124 RESID 82 (R): N 120.945 120.945 121.440 -0.495 RESID 82 (R): HA 4.093 4.093 4.445 -0.352 RESID 82 (R): CA 53.446 53.446 55.946 -2.500 RESID 82 (R): CB 28.148 28.148 31.678 -3.530 RESID 82 (R): H 7.520 7.520 7.653 -0.133 RESID 83 (K): N 121.584 121.584 119.256 2.328 RESID 83 (K): HA 5.008 5.008 5.118 -0.110 RESID 83 (K): CA 52.722 52.722 55.592 -2.870 RESID 83 (K): CB 31.590 31.590 34.195 -2.605 RESID 83 (K): H 8.165 8.165 8.369 -0.204 RESID 84 (F): N 125.104 125.104 123.002 2.102 RESID 84 (F): HA 4.437 4.437 4.640 -0.203 RESID 84 (F): CA 54.773 54.773 57.121 -2.348 RESID 84 (F): CB 39.087 39.087 39.197 -0.110 RESID 84 (F): H 8.656 8.656 9.091 -0.435 RESID 85 (A): N 127.849 127.849 122.834 5.015 RESID 85 (A): HA 3.768 3.768 4.500 -0.732 RESID 85 (A): CA 51.048 51.048 52.879 -1.831 RESID 85 (A): CB 14.121 14.121 19.717 -5.596 RESID 85 (A): H 8.831 8.831 8.011 0.820 RESID 86 (N): N 113.065 113.065 117.067 -4.002 RESID 86 (N): HA 4.359 4.359 4.905 -0.546 RESID 86 (N): CA 51.409 51.409 53.495 -2.086 RESID 86 (N): CB 35.722 35.722 41.085 -5.363 RESID 86 (N): H 8.406 8.406 8.674 -0.268 RESID 87 (R): N 121.167 121.167 119.170 1.997 RESID 87 (R): HA 4.521 4.521 4.665 -0.144 RESID 87 (R): CA 52.786 52.786 54.567 -1.781 RESID 87 (R): CB 29.880 29.880 33.064 -3.184 RESID 87 (R): H 8.250 8.250 8.105 0.145 RESID 88 (V): N 121.437 121.437 122.797 -1.360 RESID 88 (V): HA 4.274 4.274 4.220 0.054 RESID 88 (V): CA 59.281 59.281 63.119 -3.838 RESID 88 (V): CB 30.290 30.290 32.444 -2.154 RESID 88 (V): H 8.279 8.279 8.464 -0.185 RESID 89 (V): N 127.754 127.754 131.597 -3.843 RESID 89 (V): HA 4.112 4.112 4.052 0.060 RESID 89 (V): CA 61.131 61.131 60.252 0.879 RESID 89 (V): CB 30.108 30.108 30.412 -0.304 RESID 89 (V): H 8.601 8.601 8.963 -0.362 RESID 90 (V): N 127.874 127.874 124.859 3.015 RESID 90 (V): HA 4.321 4.321 4.205 0.116 RESID 90 (V): CA 58.489 58.489 61.445 -2.956 RESID 90 (V): CB 32.346 32.346 32.125 0.221 RESID 90 (V): H 7.866 7.866 7.712 0.154 RESID 91 (T): N 114.187 114.187 116.016 -1.829 RESID 91 (T): HA 5.528 5.528 4.796 0.732 RESID 91 (T): CA 56.193 56.193 60.289 -4.096 RESID 91 (T): CB 69.553 69.553 70.995 -1.442 RESID 91 (T): H 8.119 8.119 7.779 0.340 RESID 92 (K): N 116.111 116.111 120.570 -4.459 RESID 92 (K): HA 4.346 4.346 4.468 -0.122 RESID 92 (K): CA 52.654 52.654 55.100 -2.446 RESID 92 (K): CB 33.887 33.887 37.077 -3.190 RESID 92 (K): H 8.199 8.199 7.947 0.252 RESID 93 (Y): N 121.017 121.017 119.718 1.299 RESID 93 (Y): HA 4.960 4.960 4.457 0.503 RESID 93 (Y): CA 56.410 56.410 59.422 -3.012 RESID 93 (Y): CB 36.540 36.540 39.180 -2.640 RESID 93 (Y): H 8.450 8.450 8.370 0.080 RESID 94 (C): N 119.566 119.566 117.981 1.585 RESID 94 (C): HA 4.812 4.812 4.963 -0.151 RESID 94 (C): CA 54.001 54.001 56.649 -2.648 RESID 94 (C): CB 27.586 27.586 32.052 -4.466 RESID 94 (C): H 8.614 8.614 8.611 0.003 RESID 95 (D): N 128.707 128.707 120.387 8.320 RESID 95 (D): HA 4.837 4.837 4.969 -0.132 RESID 95 (D): CA 50.010 50.010 52.285 -2.275 RESID 95 (D): CB 39.716 39.716 42.554 -2.838 RESID 95 (D): H 8.969 8.969 8.975 -0.006 RESID 96 (P): CB 29.735 29.735 32.135 -2.400 RESID 97 (D): N 118.102 118.102 117.906 0.196 RESID 97 (D): HA 4.429 4.429 4.477 -0.048 RESID 97 (D): CA 55.041 55.041 56.887 -1.846 RESID 97 (D): CB 37.759 37.759 40.689 -2.930 RESID 97 (D): H 8.189 8.189 8.662 -0.473 RESID 98 (S): N 116.394 116.394 113.507 2.887 RESID 98 (S): HA 3.961 3.961 4.269 -0.308 RESID 98 (S): CA 59.519 59.519 59.655 -0.136 RESID 98 (S): H 7.792 7.792 7.727 0.065 RESID 99 (Y): N 121.890 121.890 123.908 -2.018 RESID 99 (Y): HA 3.742 3.742 4.377 -0.635 RESID 99 (Y): CA 58.797 58.797 60.462 -1.665 RESID 99 (Y): CB 36.175 36.175 38.853 -2.678 RESID 99 (Y): H 7.625 7.625 7.648 -0.023 RESID 100 (H): N 118.065 118.065 115.960 2.105 RESID 100 (H): HA 4.130 4.130 4.388 -0.259 RESID 100 (H): CA 55.608 55.608 57.579 -1.971 RESID 100 (H): CB 25.794 25.794 29.944 -4.150 RESID 100 (H): H 8.425 8.425 7.938 0.487 RESID 101 (R): N 116.756 116.756 117.921 -1.165 RESID 101 (R): HA 4.101 4.101 4.550 -0.449 RESID 101 (R): CA 53.641 53.641 54.148 -0.507 RESID 101 (R): CB 28.109 28.109 32.151 -4.042 RESID 101 (R): H 7.406 7.406 7.458 -0.052 RESID 102 (R): N 115.254 115.254 119.244 -3.990 RESID 102 (R): HA 2.300 2.300 3.736 -1.436 RESID 102 (R): CA 53.586 53.586 54.909 -1.323 RESID 102 (R): CB 25.084 25.084 29.990 -4.906 RESID 102 (R): H 7.297 7.297 8.420 -1.123 RESID 103 (D): N 119.588 119.588 121.120 -1.532 RESID 103 (D): HA 4.346 4.346 4.255 0.091 RESID 103 (D): CA 49.581 49.581 54.150 -4.569 RESID 103 (D): CB 37.749 37.749 40.302 -2.553 RESID 103 (D): H 7.467 7.467 6.986 0.481 RESID 104 (F): N 120.438 120.438 122.791 -2.353 RESID 104 (F): HA 4.340 4.340 4.883 -0.543 RESID 104 (F): CA 52.701 52.701 56.833 -4.132 RESID 104 (F): CB 36.842 36.842 41.370 -4.527 RESID 104 (F): H 7.138 7.138 7.578 -0.440 N HA C CA CB H RESID 3 (H): 1.394 -0.014 ----- -2.611 -4.150 -0.384 RESID 4 (P): ----- -1.812 ----- -2.608 -2.152 ----- RESID 5 (T): 0.479 -0.085 ----- -2.744 -1.379 -1.496 RESID 6 (E): -4.340 -0.218 ----- -1.874 -2.903 1.449 RESID 7 (V): 0.628 0.145 ----- -2.451 -4.430 0.855 RESID 8 (L): 6.663 -0.554 ----- -3.179 -3.395 0.212 RESID 9 (C): 2.418 0.573 ----- -3.439 -1.037 -0.005 RESID 10 (L): -1.952 -0.204 ----- -2.395 -2.555 0.464 RESID 11 (M): 6.600 -0.384 ----- -2.204 -3.626 1.498 RESID 12 (N): -0.355 -0.021 ----- -3.439 -1.816 -0.171 RESID 13 (M): 0.267 -0.246 ----- -3.422 -1.880 0.427 RESID 14 (V): 0.295 -0.126 ----- -3.011 -1.527 -0.496 RESID 15 (L): 1.061 0.123 ----- -3.844 -1.828 -0.419 RESID 16 (P): ----- -0.509 ----- -7.924 -2.357 ----- RESID 17 (E): 4.263 -0.412 ----- -1.702 -1.951 -0.575 RESID 18 (E): -6.433 -0.511 ----- 0.390 -4.676 1.007 RESID 19 (L): -9.034 -0.295 ----- -3.296 -1.915 -0.613 RESID 20 (L): -1.040 -0.572 ----- -0.888 -2.595 -1.036 RESID 21 (D): -2.118 -0.033 ----- -4.165 -0.096 -0.306 RESID 22 (D): 1.186 -0.041 ----- -1.394 -2.920 0.072 RESID 23 (E): 0.333 -0.169 ----- -1.577 -3.035 -0.183 RESID 24 (E): 0.459 -0.330 ----- -2.522 -2.607 -0.365 RESID 25 (Y): -1.243 -0.106 ----- -2.272 -2.458 0.665 RESID 26 (E): -0.998 -0.460 ----- -2.774 -3.209 -0.088 RESID 27 (E): -1.055 -0.111 ----- -2.894 -3.342 -0.018 RESID 28 (I): 2.086 0.009 ----- -2.517 -2.807 -0.119 RESID 29 (V): -0.416 -0.441 ----- -2.177 -1.747 0.446 RESID 30 (E): -2.938 -0.120 ----- -3.516 -3.039 -0.307 RESID 31 (D): 0.544 -0.021 ----- -2.544 -3.444 0.882 RESID 32 (V): 1.890 -0.193 ----- -1.153 -2.710 0.874 RESID 33 (R): 0.994 -0.424 ----- -1.236 -2.478 0.267 RESID 34 (D): 3.464 -0.143 ----- -1.996 -2.800 0.999 RESID 35 (E): 1.715 -0.138 ----- -2.227 -3.082 0.446 RESID 36 (C): -4.573 -0.145 ----- 0.482 -1.479 0.170 RESID 37 (S): -2.136 0.575 ----- -2.689 -2.250 -0.036 RESID 38 (K): -2.389 -0.252 ----- -3.551 -3.119 -0.875 RESID 39 (Y): 0.122 -0.196 ----- -2.262 -2.131 -0.338 RESID 40 (G): -1.533 ----- ----- -2.513 ----- -0.012 RESID 41 (L): -3.412 -0.589 ----- -0.033 -5.593 -0.081 RESID 42 (V): 1.443 0.452 ----- -1.404 -2.723 0.177 RESID 43 (K): 4.252 -0.446 ----- -1.685 -2.134 0.374 RESID 44 (S): -1.645 -0.255 ----- -1.936 -3.623 0.389 RESID 45 (I): -3.567 0.170 ----- -2.899 -0.203 -0.346 RESID 46 (E): -2.388 -0.002 ----- -2.062 -1.055 0.123 RESID 47 (I): -3.280 -0.003 ----- -2.137 -2.854 0.573 RESID 48 (P): ----- ----- ----- ----- -1.979 ----- RESID 49 (R): -0.558 -0.139 ----- ----- -0.187 -0.362 RESID 50 (P): ----- -0.167 ----- -1.763 -2.728 ----- RESID 51 (V): -1.008 -0.178 ----- -2.781 0.258 -0.509 RESID 52 (D): -2.150 -0.036 ----- -1.890 -2.425 -0.507 RESID 53 (G): 4.349 ----- ----- -1.915 ----- 0.237 RESID 54 (V): -2.195 -0.118 ----- -2.506 -0.756 -0.073 RESID 55 (E): -0.809 0.003 ----- -2.820 -3.315 0.020 RESID 56 (V): 7.337 -0.160 ----- -1.421 -2.995 -0.757 RESID 57 (P): ----- -0.422 ----- -2.709 -1.883 ----- RESID 58 (G): -1.813 ----- ----- -1.946 ----- 0.108 RESID 59 (C): -2.491 -0.152 ----- -2.110 -4.062 -0.285 RESID 60 (G): 2.928 ----- ----- -3.395 ----- 1.252 RESID 61 (K): 2.090 -0.388 ----- -1.959 -0.271 0.853 RESID 62 (I): -7.484 -0.200 ----- -2.362 -0.113 -1.351 RESID 63 (F): -1.980 0.114 ----- -3.726 -1.224 0.333 RESID 64 (V): 1.510 -0.783 ----- -1.448 -3.692 0.352 RESID 65 (E): 0.151 -0.695 ----- -2.200 -4.934 -0.153 RESID 66 (F): 4.870 -0.155 ----- -1.533 -3.999 0.346 RESID 67 (T): -3.065 -0.009 ----- -2.698 -2.556 0.089 RESID 68 (S): -0.785 0.282 ----- -4.173 -1.174 0.037 RESID 69 (V): -0.800 -0.514 ----- -3.487 -2.924 -0.161 RESID 70 (F): 0.584 0.097 ----- -4.874 -1.509 -0.192 RESID 71 (D): 0.186 -0.274 ----- -4.387 -2.551 -1.143 RESID 72 (C): 0.850 -0.063 ----- -6.473 -2.175 -0.671 RESID 73 (Q): -2.104 0.418 ----- -2.938 -1.873 0.329 RESID 74 (K): 1.224 -0.275 ----- -2.545 -2.877 -0.337 RESID 75 (A): 3.178 -1.016 ----- -2.887 -1.148 -0.037 RESID 76 (M): 0.063 -0.365 ----- -1.326 -2.737 0.603 RESID 77 (Q): 1.106 -0.179 ----- -2.140 -2.469 0.164 RESID 78 (G): -0.737 ----- ----- -2.326 ----- -0.068 RESID 79 (L): 1.636 -0.263 ----- -0.521 -1.997 0.819 RESID 80 (T): -1.758 -0.565 ----- -1.599 -3.040 -0.631 RESID 81 (G): -1.785 ----- ----- -2.324 ----- -0.124 RESID 82 (R): -0.495 -0.352 ----- -2.500 -3.530 -0.133 RESID 83 (K): 2.328 -0.110 ----- -2.870 -2.605 -0.204 RESID 84 (F): 2.102 -0.203 ----- -2.348 -0.110 -0.435 RESID 85 (A): 5.015 -0.732 ----- -1.831 -5.596 0.820 RESID 86 (N): -4.002 -0.546 ----- -2.086 -5.363 -0.268 RESID 87 (R): 1.997 -0.144 ----- -1.781 -3.184 0.145 RESID 88 (V): -1.360 0.054 ----- -3.838 -2.154 -0.185 RESID 89 (V): -3.843 0.060 ----- 0.879 -0.304 -0.362 RESID 90 (V): 3.015 0.116 ----- -2.956 0.221 0.154 RESID 91 (T): -1.829 0.732 ----- -4.096 -1.442 0.340 RESID 92 (K): -4.459 -0.122 ----- -2.446 -3.190 0.252 RESID 93 (Y): 1.299 0.503 ----- -3.012 -2.640 0.080 RESID 94 (C): 1.585 -0.151 ----- -2.648 -4.466 0.003 RESID 95 (D): 8.320 -0.132 ----- -2.275 -2.838 -0.006 RESID 96 (P): ----- ----- ----- ----- -2.400 ----- RESID 97 (D): 0.196 -0.048 ----- -1.846 -2.930 -0.473 RESID 98 (S): 2.887 -0.308 ----- -0.136 ----- 0.065 RESID 99 (Y): -2.018 -0.635 ----- -1.665 -2.678 -0.023 RESID 100 (H): 2.105 -0.259 ----- -1.971 -4.150 0.487 RESID 101 (R): -1.165 -0.449 ----- -0.507 -4.042 -0.052 RESID 102 (R): -3.990 -1.436 ----- -1.323 -4.906 -1.123 RESID 103 (D): -1.532 0.091 ----- -4.569 -2.553 0.481 RESID 104 (F): -2.353 -0.543 ----- -4.132 -4.527 -0.440 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 96 Average Difference: 0.104 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 94 Average Difference: 0.206 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.737 ppm Count: 100 Average Difference: 2.435 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 2.849 ppm Count: 95 Average Difference: 2.546 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 96 Average Difference: -0.015 +/- 0.558 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.790 -2.333 RESID 3 (H): N 118.891 118.891 118.336 0.555 RESID 3 (H): HA 4.833 4.833 4.746 0.087 RESID 3 (H): CA 50.518 50.518 54.251 -3.733 RESID 3 (H): CB 26.412 26.412 29.704 -3.292 RESID 3 (H): H 8.079 8.079 8.308 -0.229 RESID 4 (P): HA 2.016 2.016 3.207 -1.190 RESID 4 (P): CA 59.967 59.967 62.325 -2.358 RESID 4 (P): CB 29.938 29.938 32.429 -2.491 RESID 5 (T): N 113.236 113.236 112.267 0.969 RESID 5 (T): HA 4.430 4.430 4.707 -0.277 RESID 5 (T): CA 56.748 56.748 59.551 -2.803 RESID 5 (T): CB 69.859 69.859 72.050 -2.191 RESID 5 (T): H 6.242 6.242 7.969 -1.727 RESID 6 (E): N 114.417 114.417 119.603 -5.186 RESID 6 (E): HA 4.175 4.175 4.306 -0.131 RESID 6 (E): CA 55.424 55.424 58.142 -2.718 RESID 6 (E): CB 26.129 26.129 29.329 -3.200 RESID 6 (E): H 10.185 10.185 8.985 1.200 RESID 7 (V): N 119.290 119.290 113.172 6.118 RESID 7 (V): HA 5.038 5.038 5.030 0.008 RESID 7 (V): CA 58.276 58.276 59.414 -1.139 RESID 7 (V): CB 30.522 30.522 34.988 -4.466 RESID 7 (V): H 8.270 8.270 7.199 1.071 RESID 8 (L): N 130.138 130.138 124.619 5.519 RESID 8 (L): HA 4.641 4.641 5.183 -0.542 RESID 8 (L): CA 49.788 49.788 53.864 -4.076 RESID 8 (L): CB 43.885 43.885 46.214 -2.329 RESID 8 (L): H 9.316 9.316 8.696 0.620 RESID 9 (C): N 123.769 123.769 126.419 -2.650 RESID 9 (C): HA 5.039 5.039 4.731 0.308 RESID 9 (C): CA 53.248 53.248 57.951 -4.703 RESID 9 (C): CB 26.228 26.228 28.343 -2.115 RESID 9 (C): H 8.902 8.902 9.136 -0.234 RESID 10 (L): N 127.313 127.313 128.921 -1.608 RESID 10 (L): HA 4.584 4.584 5.062 -0.478 RESID 10 (L): CA 51.368 51.368 53.296 -1.928 RESID 10 (L): CB 40.709 40.709 43.241 -2.532 RESID 10 (L): H 9.203 9.203 8.905 0.298 RESID 11 (M): N 124.158 124.158 122.598 1.560 RESID 11 (M): HA 4.481 4.481 4.612 -0.131 RESID 11 (M): CA 52.655 52.655 55.327 -2.672 RESID 11 (M): CB 33.156 33.156 34.069 -0.913 RESID 11 (M): H 9.161 9.161 7.718 1.443 RESID 12 (N): N 114.067 114.067 112.190 1.877 RESID 12 (N): HA 4.281 4.281 4.317 -0.036 RESID 12 (N): CA 51.685 51.685 54.600 -2.915 RESID 12 (N): CB 35.314 35.314 36.892 -1.578 RESID 12 (N): H 8.842 8.842 8.992 -0.150 RESID 13 (M): N 118.202 118.202 118.484 -0.282 RESID 13 (M): HA 3.952 3.952 4.283 -0.331 RESID 13 (M): CA 55.132 55.132 58.676 -3.544 RESID 13 (M): CB 31.944 31.944 33.709 -1.764 RESID 13 (M): H 8.519 8.519 8.214 0.305 RESID 14 (V): N 110.436 110.436 112.662 -2.226 RESID 14 (V): HA 4.452 4.452 4.378 0.074 RESID 14 (V): CA 55.821 55.821 60.363 -4.542 RESID 14 (V): CB 32.754 32.754 33.946 -1.192 RESID 14 (V): H 6.949 6.949 7.893 -0.944 RESID 15 (L): N 123.248 123.248 120.309 2.939 RESID 15 (L): HA 4.779 4.779 4.815 -0.036 RESID 15 (L): CA 48.881 48.881 51.345 -2.464 RESID 15 (L): CB 39.500 39.500 41.798 -2.298 RESID 15 (L): H 8.346 8.346 8.297 0.049 RESID 16 (P): HA 3.883 3.883 4.333 -0.451 RESID 16 (P): CA 56.106 56.106 64.109 -8.004 RESID 16 (P): CB 29.513 29.513 31.044 -1.531 RESID 17 (E): N 119.496 119.496 114.996 4.500 RESID 17 (E): HA 4.111 4.111 4.490 -0.379 RESID 17 (E): CA 54.495 54.495 56.664 -2.169 RESID 17 (E): CB 26.888 26.888 30.379 -3.491 RESID 17 (E): H 7.754 7.754 8.186 -0.432 RESID 18 (E): N 112.697 112.697 119.032 -6.335 RESID 18 (E): HA 3.978 3.978 4.570 -0.592 RESID 18 (E): CA 56.285 56.285 55.905 0.380 RESID 18 (E): CB 26.076 26.076 31.433 -5.356 RESID 18 (E): H 8.975 8.975 7.717 1.258 RESID 19 (L): N 113.096 113.096 121.195 -8.099 RESID 19 (L): HA 4.419 4.419 4.338 0.081 RESID 19 (L): CA 50.949 50.949 56.188 -5.239 RESID 19 (L): CB 40.343 40.343 40.240 0.102 RESID 19 (L): H 7.266 7.266 8.528 -1.262 RESID 20 (L): N 119.130 119.130 116.252 2.878 RESID 20 (L): HA 4.038 4.038 4.169 -0.131 RESID 20 (L): CA 54.002 54.002 55.363 -1.361 RESID 20 (L): CB 40.266 40.266 41.285 -1.019 RESID 20 (L): H 7.102 7.102 7.636 -0.534 RESID 21 (D): N 120.713 120.713 119.998 0.715 RESID 21 (D): HA 4.607 4.607 4.685 -0.078 RESID 21 (D): CA 50.806 50.806 55.198 -4.392 RESID 21 (D): CB 40.567 40.567 42.548 -1.981 RESID 21 (D): H 8.071 8.071 7.430 0.641 RESID 22 (D): N 126.353 126.353 123.923 2.430 RESID 22 (D): HA 4.242 4.242 4.533 -0.291 RESID 22 (D): CA 55.650 55.650 55.909 -0.259 RESID 22 (D): CB 38.083 38.083 41.292 -3.209 RESID 22 (D): H 8.835 8.835 8.766 0.069 RESID 23 (E): N 119.623 119.623 119.266 0.357 RESID 23 (E): HA 4.066 4.066 4.237 -0.171 RESID 23 (E): CA 56.840 56.840 58.427 -1.587 RESID 23 (E): CB 26.412 26.412 29.963 -3.551 RESID 23 (E): H 8.177 8.177 8.494 -0.317 RESID 24 (E): N 121.959 121.959 120.836 1.123 RESID 24 (E): HA 3.996 3.996 4.093 -0.097 RESID 24 (E): CA 56.361 56.361 59.170 -2.809 RESID 24 (E): CB 26.457 26.457 29.331 -2.873 RESID 24 (E): H 8.218 8.218 8.548 -0.330 RESID 25 (Y): N 119.522 119.522 118.937 0.585 RESID 25 (Y): HA 3.951 3.951 4.158 -0.207 RESID 25 (Y): CA 59.647 59.647 61.356 -1.709 RESID 25 (Y): CB 36.005 36.005 38.539 -2.534 RESID 25 (Y): H 8.694 8.694 7.732 0.962 RESID 26 (E): N 116.410 116.410 117.032 -0.622 RESID 26 (E): HA 3.702 3.702 4.197 -0.495 RESID 26 (E): CA 56.329 56.329 58.574 -2.245 RESID 26 (E): CB 26.178 26.178 30.328 -4.150 RESID 26 (E): H 7.852 7.852 8.023 -0.171 RESID 27 (E): N 118.895 118.895 120.197 -1.302 RESID 27 (E): HA 3.921 3.921 4.037 -0.116 RESID 27 (E): CA 56.445 56.445 59.157 -2.712 RESID 27 (E): CB 26.240 26.240 29.123 -2.883 RESID 27 (E): H 7.555 7.555 7.978 -0.423 RESID 28 (I): N 121.720 121.720 117.357 4.363 RESID 28 (I): HA 3.642 3.642 3.815 -0.173 RESID 28 (I): CA 62.355 62.355 63.940 -1.585 RESID 28 (I): CB 35.066 35.066 37.585 -2.519 RESID 28 (I): H 7.918 7.918 7.631 0.287 RESID 29 (V): N 119.336 119.336 119.296 0.040 RESID 29 (V): HA 3.035 3.035 3.800 -0.765 RESID 29 (V): CA 64.607 64.607 65.319 -0.712 RESID 29 (V): CB 29.064 29.064 31.711 -2.647 RESID 29 (V): H 7.832 7.832 7.479 0.353 RESID 30 (E): N 116.291 116.291 120.557 -4.266 RESID 30 (E): HA 3.877 3.877 4.002 -0.125 RESID 30 (E): CA 56.061 56.061 59.982 -3.921 RESID 30 (E): CB 26.111 26.111 29.363 -3.252 RESID 30 (E): H 7.405 7.405 8.111 -0.706 RESID 31 (D): N 120.811 120.811 119.643 1.168 RESID 31 (D): HA 4.374 4.374 4.405 -0.031 RESID 31 (D): CA 54.532 54.532 57.418 -2.886 RESID 31 (D): CB 37.285 37.285 40.785 -3.500 RESID 31 (D): H 8.471 8.471 8.649 -0.178 RESID 32 (V): N 121.006 121.006 117.145 3.861 RESID 32 (V): HA 3.411 3.411 3.866 -0.455 RESID 32 (V): CA 64.215 64.215 64.454 -0.239 RESID 32 (V): CB 28.545 28.545 31.317 -2.772 RESID 32 (V): H 8.655 8.655 7.527 1.128 RESID 33 (R): N 122.143 122.143 121.843 0.300 RESID 33 (R): HA 3.493 3.493 3.907 -0.414 RESID 33 (R): CA 58.431 58.431 60.233 -1.802 RESID 33 (R): CB 27.232 27.232 29.968 -2.736 RESID 33 (R): H 8.507 8.507 7.849 0.657 RESID 34 (D): N 120.971 120.971 118.283 2.688 RESID 34 (D): HA 4.256 4.256 4.347 -0.091 RESID 34 (D): CA 55.100 55.100 57.303 -2.203 RESID 34 (D): CB 38.076 38.076 40.881 -2.805 RESID 34 (D): H 8.633 8.633 7.678 0.955 RESID 35 (E): N 119.918 119.918 117.833 2.085 RESID 35 (E): HA 4.064 4.064 4.053 0.011 RESID 35 (E): CA 56.431 56.431 58.727 -2.296 RESID 35 (E): CB 26.860 26.860 29.436 -2.575 RESID 35 (E): H 8.184 8.184 7.686 0.498 RESID 36 (C): N 114.288 114.288 119.243 -4.955 RESID 36 (C): HA 4.374 4.374 4.435 -0.061 RESID 36 (C): CA 62.543 62.543 62.024 0.519 RESID 36 (C): CB 24.910 24.910 27.520 -2.610 RESID 36 (C): H 8.584 8.584 8.049 0.535 RESID 37 (S): N 114.987 114.987 117.029 -2.042 RESID 37 (S): HA 5.135 5.135 4.576 0.559 RESID 37 (S): CA 58.124 58.124 60.860 -2.736 RESID 37 (S): CB 60.481 60.481 62.964 -2.483 RESID 37 (S): H 8.164 8.164 8.173 -0.009 RESID 38 (K): N 119.574 119.574 120.312 -0.738 RESID 38 (K): HA 3.804 3.804 3.972 -0.168 RESID 38 (K): CA 55.490 55.490 58.382 -2.892 RESID 38 (K): CB 29.371 29.371 32.435 -3.064 RESID 38 (K): H 7.111 7.111 7.551 -0.440 RESID 39 (Y): N 116.372 116.372 116.153 0.219 RESID 39 (Y): HA 4.304 4.304 4.557 -0.253 RESID 39 (Y): CA 55.924 55.924 57.956 -2.032 RESID 39 (Y): CB 37.122 37.122 40.126 -3.004 RESID 39 (Y): H 7.576 7.576 7.807 -0.231 RESID 40 (G): N 103.718 103.718 105.579 -1.861 RESID 40 (G): CA 42.186 42.186 44.771 -2.585 RESID 40 (G): H 7.380 7.380 7.372 0.008 RESID 41 (L): N 118.877 118.877 122.250 -3.373 RESID 41 (L): HA 4.332 4.332 4.951 -0.619 RESID 41 (L): CA 53.070 53.070 53.332 -0.262 RESID 41 (L): CB 39.959 39.959 44.635 -4.676 RESID 41 (L): H 8.260 8.260 8.898 -0.638 RESID 42 (V): N 127.032 127.032 127.781 -0.749 RESID 42 (V): HA 3.507 3.507 3.664 -0.157 RESID 42 (V): CA 59.948 59.948 63.713 -3.765 RESID 42 (V): CB 30.002 30.002 31.657 -1.655 RESID 42 (V): H 8.598 8.598 8.769 -0.171 RESID 43 (K): N 130.977 130.977 130.738 0.239 RESID 43 (K): HA 4.126 4.126 4.150 -0.024 RESID 43 (K): CA 55.022 55.022 58.134 -3.112 RESID 43 (K): CB 32.093 32.093 33.218 -1.125 RESID 43 (K): H 9.307 9.307 8.686 0.621 RESID 44 (S): N 110.453 110.453 109.766 0.687 RESID 44 (S): HA 4.492 4.492 4.722 -0.230 RESID 44 (S): CA 55.890 55.890 57.686 -1.796 RESID 44 (S): CB 62.940 62.940 66.377 -3.437 RESID 44 (S): H 7.938 7.938 7.921 0.017 RESID 45 (I): N 118.542 118.542 119.372 -0.830 RESID 45 (I): HA 5.050 5.050 4.984 0.066 RESID 45 (I): CA 57.531 57.531 60.366 -2.835 RESID 45 (I): CB 40.320 40.320 41.813 -1.493 RESID 45 (I): H 8.136 8.136 8.323 -0.187 RESID 46 (E): N 125.456 125.456 123.502 1.954 RESID 46 (E): HA 4.700 4.700 4.704 -0.004 RESID 46 (E): CA 52.467 52.467 54.260 -1.793 RESID 46 (E): CB 30.763 30.763 33.283 -2.520 RESID 46 (E): H 9.364 9.364 9.089 0.275 RESID 47 (I): N 122.471 122.471 126.261 -3.790 RESID 47 (I): HA 4.705 4.705 4.547 0.158 RESID 47 (I): CA 56.335 56.335 58.264 -1.929 RESID 47 (I): CB 36.788 36.788 38.750 -1.962 RESID 47 (I): H 8.672 8.672 8.556 0.116 RESID 48 (P): CB 29.876 29.876 32.093 -2.216 RESID 49 (R): N 120.907 120.907 120.705 0.202 RESID 49 (R): HA 4.707 4.707 4.801 -0.094 RESID 49 (R): CB 29.928 29.928 31.809 -1.881 RESID 49 (R): H 7.944 7.944 8.408 -0.464 RESID 50 (P): HA 4.392 4.392 4.419 -0.027 RESID 50 (P): CA 60.628 60.628 62.393 -1.765 RESID 50 (P): CB 29.626 29.626 32.060 -2.434 RESID 51 (V): N 121.425 121.425 126.222 -4.797 RESID 51 (V): HA 3.987 3.987 3.901 0.086 RESID 51 (V): CA 58.857 58.857 62.927 -4.070 RESID 51 (V): CB 32.238 32.238 31.115 1.123 RESID 51 (V): H 7.992 7.992 8.465 -0.473 RESID 52 (D): N 127.160 127.160 129.031 -1.871 RESID 52 (D): HA 4.237 4.237 4.259 -0.022 RESID 52 (D): CA 53.288 53.288 54.950 -1.662 RESID 52 (D): CB 37.950 37.950 40.159 -2.209 RESID 52 (D): H 8.746 8.746 9.108 -0.362 RESID 53 (G): N 108.483 108.483 103.646 4.837 RESID 53 (G): CA 42.974 42.974 44.801 -1.827 RESID 53 (G): H 8.589 8.589 7.817 0.772 RESID 54 (V): N 120.874 120.874 121.780 -0.906 RESID 54 (V): HA 4.159 4.159 4.015 0.144 RESID 54 (V): CA 58.489 58.489 62.587 -4.098 RESID 54 (V): CB 32.033 32.033 33.043 -1.010 RESID 54 (V): H 7.804 7.804 7.757 0.047 RESID 55 (E): N 126.140 126.140 125.873 0.267 RESID 55 (E): HA 4.173 4.173 4.287 -0.114 RESID 55 (E): CA 53.696 53.696 55.835 -2.139 RESID 55 (E): CB 26.760 26.760 29.881 -3.121 RESID 55 (E): H 8.578 8.578 8.443 0.135 RESID 56 (V): N 124.648 124.648 120.728 3.920 RESID 56 (V): HA 4.355 4.355 4.525 -0.170 RESID 56 (V): CA 57.070 57.070 57.769 -0.699 RESID 56 (V): CB 29.806 29.806 32.808 -3.002 RESID 56 (V): H 7.661 7.661 8.301 -0.640 RESID 57 (P): HA 4.117 4.117 4.403 -0.286 RESID 57 (P): CA 61.241 61.241 63.781 -2.540 RESID 57 (P): CB 29.245 29.245 31.693 -2.448 RESID 58 (G): N 109.755 109.755 111.473 -1.718 RESID 58 (G): CA 42.847 42.847 44.863 -2.016 RESID 58 (G): H 8.577 8.577 8.578 -0.001 RESID 59 (C): N 118.400 118.400 119.215 -0.815 RESID 59 (C): HA 4.055 4.055 4.282 -0.227 RESID 59 (C): CA 59.324 59.324 60.824 -1.500 RESID 59 (C): CB 24.178 24.178 28.105 -3.927 RESID 59 (C): H 7.631 7.631 7.832 -0.201 RESID 60 (G): N 119.002 119.002 112.912 6.090 RESID 60 (G): CA 42.139 42.139 45.465 -3.326 RESID 60 (G): H 10.447 10.447 8.428 2.019 RESID 61 (K): N 122.250 122.250 120.481 1.769 RESID 61 (K): HA 4.331 4.331 4.150 0.181 RESID 61 (K): CA 52.944 52.944 56.489 -3.545 RESID 61 (K): CB 33.173 33.173 32.879 0.294 RESID 61 (K): H 8.233 8.233 7.127 1.106 RESID 62 (I): N 118.312 118.312 117.779 0.533 RESID 62 (I): HA 4.296 4.296 4.545 -0.249 RESID 62 (I): CA 57.386 57.386 59.434 -2.048 RESID 62 (I): CB 39.003 39.003 42.058 -3.055 RESID 62 (I): H 7.272 7.272 8.008 -0.736 RESID 63 (F): N 125.445 125.445 122.196 3.249 RESID 63 (F): HA 5.300 5.300 5.492 -0.192 RESID 63 (F): CA 53.494 53.494 56.197 -2.703 RESID 63 (F): CB 39.791 39.791 41.942 -2.151 RESID 63 (F): H 8.876 8.876 8.752 0.124 RESID 64 (V): N 122.504 122.504 118.861 3.643 RESID 64 (V): HA 4.320 4.320 4.907 -0.587 RESID 64 (V): CA 58.528 58.528 59.462 -0.934 RESID 64 (V): CB 32.571 32.571 35.470 -2.899 RESID 64 (V): H 9.161 9.161 8.929 0.232 RESID 65 (E): N 127.687 127.687 124.166 3.521 RESID 65 (E): HA 4.677 4.677 4.799 -0.122 RESID 65 (E): CA 51.445 51.445 54.623 -3.178 RESID 65 (E): CB 28.559 28.559 32.824 -4.265 RESID 65 (E): H 8.601 8.601 8.396 0.205 RESID 66 (F): N 126.672 126.672 124.901 1.771 RESID 66 (F): HA 5.093 5.093 5.184 -0.091 RESID 66 (F): CA 55.185 55.185 57.707 -2.522 RESID 66 (F): CB 39.141 39.141 40.519 -1.378 RESID 66 (F): H 9.352 9.352 9.136 0.216 RESID 67 (T): N 109.616 109.616 115.151 -5.535 RESID 67 (T): HA 4.248 4.248 4.246 0.002 RESID 67 (T): CA 60.963 60.963 63.375 -2.412 RESID 67 (T): CB 66.974 66.974 69.069 -2.095 RESID 67 (T): H 9.072 9.072 8.942 0.130 RESID 68 (S): N 111.776 111.776 112.083 -0.307 RESID 68 (S): HA 4.922 4.922 4.781 0.141 RESID 68 (S): CA 53.411 53.411 57.361 -3.950 RESID 68 (S): CB 63.507 63.507 65.695 -2.188 RESID 68 (S): H 7.511 7.511 7.637 -0.126 RESID 69 (V): N 123.476 123.476 124.410 -0.934 RESID 69 (V): HA 3.405 3.405 3.851 -0.446 RESID 69 (V): CA 62.588 62.588 66.376 -3.788 RESID 69 (V): CB 28.878 28.878 32.064 -3.186 RESID 69 (V): H 8.854 8.854 8.956 -0.102 RESID 70 (F): N 119.530 119.530 120.600 -1.070 RESID 70 (F): HA 4.229 4.229 4.219 0.010 RESID 70 (F): CA 57.902 57.902 62.054 -4.152 RESID 70 (F): CB 36.263 36.263 37.611 -1.348 RESID 70 (F): H 7.673 7.673 8.436 -0.763 RESID 71 (D): N 120.024 120.024 119.275 0.749 RESID 71 (D): HA 4.176 4.176 4.308 -0.132 RESID 71 (D): CA 54.306 54.306 57.572 -3.266 RESID 71 (D): CB 37.867 37.867 39.899 -2.032 RESID 71 (D): H 7.585 7.585 8.679 -1.094 RESID 72 (C): N 119.689 119.689 119.380 0.309 RESID 72 (C): HA 2.796 2.796 2.947 -0.151 RESID 72 (C): CA 57.147 57.147 62.764 -5.617 RESID 72 (C): CB 25.349 25.349 27.583 -2.234 RESID 72 (C): H 7.087 7.087 7.500 -0.413 RESID 73 (Q): N 117.350 117.350 118.412 -1.062 RESID 73 (Q): HA 4.406 4.406 4.034 0.372 RESID 73 (Q): CA 56.361 56.361 58.872 -2.511 RESID 73 (Q): CB 26.883 26.883 28.653 -1.770 RESID 73 (Q): H 8.478 8.478 8.206 0.272 RESID 74 (K): N 119.692 119.692 119.140 0.552 RESID 74 (K): HA 3.774 3.774 4.110 -0.336 RESID 74 (K): CA 56.827 56.827 58.780 -1.953 RESID 74 (K): CB 29.502 29.502 32.442 -2.940 RESID 74 (K): H 7.468 7.468 7.357 0.111 RESID 75 (A): N 124.287 124.287 122.868 1.419 RESID 75 (A): HA 2.595 2.595 3.457 -0.862 RESID 75 (A): CA 51.696 51.696 54.965 -3.269 RESID 75 (A): CB 17.091 17.091 18.163 -1.072 RESID 75 (A): H 7.549 7.549 7.638 -0.089 RESID 76 (M): N 118.919 118.919 119.041 -0.122 RESID 76 (M): HA 3.490 3.490 3.743 -0.253 RESID 76 (M): CA 56.956 56.956 59.525 -2.569 RESID 76 (M): CB 28.966 28.966 32.504 -3.538 RESID 76 (M): H 8.700 8.700 8.126 0.574 RESID 77 (Q): N 118.282 118.282 115.909 2.373 RESID 77 (Q): HA 3.856 3.856 4.027 -0.171 RESID 77 (Q): CA 55.700 55.700 57.700 -2.000 RESID 77 (Q): CB 25.781 25.781 28.577 -2.796 RESID 77 (Q): H 7.798 7.798 8.309 -0.511 RESID 78 (G): N 106.137 106.137 106.062 0.075 RESID 78 (G): CA 43.748 43.748 46.452 -2.704 RESID 78 (G): H 7.797 7.797 7.748 0.049 RESID 79 (L): N 118.753 118.753 118.062 0.691 RESID 79 (L): HA 4.190 4.190 4.517 -0.327 RESID 79 (L): CA 53.263 53.263 53.728 -0.465 RESID 79 (L): CB 40.914 40.914 42.735 -1.821 RESID 79 (L): H 8.039 8.039 7.632 0.407 RESID 80 (T): N 114.360 114.360 117.872 -3.512 RESID 80 (T): HA 3.550 3.550 3.910 -0.360 RESID 80 (T): CA 63.539 63.539 65.387 -1.848 RESID 80 (T): CB 66.102 66.102 68.383 -2.281 RESID 80 (T): H 7.177 7.177 8.059 -0.882 RESID 81 (G): N 115.554 115.554 116.048 -0.494 RESID 81 (G): CA 42.993 42.993 45.133 -2.140 RESID 81 (G): H 8.680 8.680 8.955 -0.275 RESID 82 (R): N 120.945 120.945 120.996 -0.051 RESID 82 (R): HA 4.093 4.093 4.502 -0.409 RESID 82 (R): CA 53.446 53.446 56.141 -2.695 RESID 82 (R): CB 28.148 28.148 31.577 -3.429 RESID 82 (R): H 7.520 7.520 7.746 -0.226 RESID 83 (K): N 121.584 121.584 118.300 3.284 RESID 83 (K): HA 5.008 5.008 5.237 -0.229 RESID 83 (K): CA 52.722 52.722 55.545 -2.823 RESID 83 (K): CB 31.590 31.590 34.222 -2.632 RESID 83 (K): H 8.165 8.165 8.465 -0.300 RESID 84 (F): N 125.104 125.104 122.586 2.518 RESID 84 (F): HA 4.437 4.437 4.873 -0.436 RESID 84 (F): CA 54.773 54.773 56.099 -1.325 RESID 84 (F): CB 39.087 39.087 39.282 -0.195 RESID 84 (F): H 8.656 8.656 9.288 -0.632 RESID 85 (A): N 127.849 127.849 119.319 8.530 RESID 85 (A): HA 3.768 3.768 4.306 -0.538 RESID 85 (A): CA 51.048 51.048 52.538 -1.490 RESID 85 (A): CB 14.121 14.121 20.029 -5.908 RESID 85 (A): H 8.831 8.831 7.856 0.975 RESID 86 (N): N 113.065 113.065 115.463 -2.398 RESID 86 (N): HA 4.359 4.359 4.792 -0.433 RESID 86 (N): CA 51.409 51.409 53.744 -2.335 RESID 86 (N): CB 35.722 35.722 40.754 -5.032 RESID 86 (N): H 8.406 8.406 8.621 -0.215 RESID 87 (R): N 121.167 121.167 120.301 0.866 RESID 87 (R): HA 4.521 4.521 4.576 -0.055 RESID 87 (R): CA 52.786 52.786 55.029 -2.243 RESID 87 (R): CB 29.880 29.880 31.706 -1.826 RESID 87 (R): H 8.250 8.250 8.200 0.050 RESID 88 (V): N 121.437 121.437 121.174 0.263 RESID 88 (V): HA 4.274 4.274 4.081 0.193 RESID 88 (V): CA 59.281 59.281 62.653 -3.372 RESID 88 (V): CB 30.290 30.290 32.585 -2.295 RESID 88 (V): H 8.279 8.279 8.376 -0.097 RESID 89 (V): N 127.754 127.754 129.378 -1.624 RESID 89 (V): HA 4.112 4.112 4.083 0.029 RESID 89 (V): CA 61.131 61.131 60.992 0.139 RESID 89 (V): CB 30.108 30.108 31.155 -1.047 RESID 89 (V): H 8.601 8.601 8.800 -0.199 RESID 90 (V): N 127.874 127.874 122.442 5.432 RESID 90 (V): HA 4.321 4.321 4.202 0.119 RESID 90 (V): CA 58.489 58.489 61.529 -3.040 RESID 90 (V): CB 32.346 32.346 32.078 0.268 RESID 90 (V): H 7.866 7.866 8.071 -0.205 RESID 91 (T): N 114.187 114.187 114.158 0.029 RESID 91 (T): HA 5.528 5.528 5.074 0.454 RESID 91 (T): CA 56.193 56.193 60.034 -3.841 RESID 91 (T): CB 69.553 69.553 71.448 -1.895 RESID 91 (T): H 8.119 8.119 8.076 0.043 RESID 92 (K): N 116.111 116.111 122.737 -6.626 RESID 92 (K): HA 4.346 4.346 4.553 -0.207 RESID 92 (K): CA 52.654 52.654 55.401 -2.747 RESID 92 (K): CB 33.887 33.887 36.570 -2.683 RESID 92 (K): H 8.199 8.199 8.255 -0.056 RESID 93 (Y): N 121.017 121.017 121.315 -0.298 RESID 93 (Y): HA 4.960 4.960 4.716 0.244 RESID 93 (Y): CA 56.410 56.410 59.580 -3.170 RESID 93 (Y): CB 36.540 36.540 38.562 -2.022 RESID 93 (Y): H 8.450 8.450 8.529 -0.079 RESID 94 (C): N 119.566 119.566 121.501 -1.935 RESID 94 (C): HA 4.812 4.812 4.755 0.057 RESID 94 (C): CA 54.001 54.001 56.645 -2.644 RESID 94 (C): CB 27.586 27.586 30.617 -3.031 RESID 94 (C): H 8.614 8.614 8.338 0.276 RESID 95 (D): N 128.707 128.707 120.816 7.891 RESID 95 (D): HA 4.837 4.837 4.991 -0.154 RESID 95 (D): CA 50.010 50.010 52.724 -2.714 RESID 95 (D): CB 39.716 39.716 42.889 -3.173 RESID 95 (D): H 8.969 8.969 8.807 0.162 RESID 96 (P): CB 29.735 29.735 32.525 -2.790 RESID 97 (D): N 118.102 118.102 118.836 -0.734 RESID 97 (D): HA 4.429 4.429 4.562 -0.133 RESID 97 (D): CA 55.041 55.041 57.796 -2.755 RESID 97 (D): CB 37.759 37.759 40.683 -2.924 RESID 97 (D): H 8.189 8.189 8.840 -0.651 RESID 98 (S): N 116.394 116.394 112.063 4.331 RESID 98 (S): HA 3.961 3.961 4.340 -0.379 RESID 98 (S): CA 59.519 59.519 59.314 0.205 RESID 98 (S): H 7.792 7.792 8.479 -0.687 RESID 99 (Y): N 121.890 121.890 124.866 -2.976 RESID 99 (Y): HA 3.742 3.742 4.212 -0.470 RESID 99 (Y): CA 58.797 58.797 61.374 -2.577 RESID 99 (Y): CB 36.175 36.175 39.492 -3.317 RESID 99 (Y): H 7.625 7.625 7.594 0.031 RESID 100 (H): N 118.065 118.065 116.142 1.923 RESID 100 (H): HA 4.130 4.130 4.494 -0.364 RESID 100 (H): CA 55.608 55.608 59.271 -3.663 RESID 100 (H): CB 25.794 25.794 30.211 -4.417 RESID 100 (H): H 8.425 8.425 8.024 0.402 RESID 101 (R): N 116.756 116.756 118.683 -1.927 RESID 101 (R): HA 4.101 4.101 4.562 -0.461 RESID 101 (R): CA 53.641 53.641 54.759 -1.118 RESID 101 (R): CB 28.109 28.109 31.881 -3.772 RESID 101 (R): H 7.406 7.406 7.570 -0.164 RESID 102 (R): N 115.254 115.254 120.286 -5.032 RESID 102 (R): HA 2.300 2.300 3.125 -0.825 RESID 102 (R): CA 53.586 53.586 54.079 -0.493 RESID 102 (R): CB 25.084 25.084 28.650 -3.566 RESID 102 (R): H 7.297 7.297 8.434 -1.137 RESID 103 (D): N 119.588 119.588 121.759 -2.171 RESID 103 (D): HA 4.346 4.346 4.445 -0.099 RESID 103 (D): CA 49.581 49.581 53.674 -4.093 RESID 103 (D): CB 37.749 37.749 41.167 -3.418 RESID 103 (D): H 7.467 7.467 7.387 0.080 RESID 104 (F): N 120.438 120.438 119.878 0.560 RESID 104 (F): HA 4.340 4.340 4.822 -0.482 RESID 104 (F): CA 52.701 52.701 57.114 -4.413 RESID 104 (F): CB 36.842 36.842 40.352 -3.510 RESID 104 (F): H 7.138 7.138 7.680 -0.542 N HA C CA CB H RESID 3 (H): 0.555 0.087 ----- -3.733 -3.292 -0.229 RESID 4 (P): ----- -1.190 ----- -2.358 -2.491 ----- RESID 5 (T): 0.969 -0.277 ----- -2.803 -2.191 -1.727 RESID 6 (E): -5.186 -0.131 ----- -2.718 -3.200 1.200 RESID 7 (V): 6.118 0.008 ----- -1.139 -4.466 1.071 RESID 8 (L): 5.519 -0.542 ----- -4.076 -2.329 0.620 RESID 9 (C): -2.650 0.308 ----- -4.703 -2.115 -0.234 RESID 10 (L): -1.608 -0.478 ----- -1.928 -2.532 0.298 RESID 11 (M): 1.560 -0.131 ----- -2.672 -0.913 1.443 RESID 12 (N): 1.877 -0.036 ----- -2.915 -1.578 -0.150 RESID 13 (M): -0.282 -0.331 ----- -3.544 -1.764 0.305 RESID 14 (V): -2.226 0.074 ----- -4.542 -1.192 -0.944 RESID 15 (L): 2.939 -0.036 ----- -2.464 -2.298 0.049 RESID 16 (P): ----- -0.451 ----- -8.004 -1.531 ----- RESID 17 (E): 4.500 -0.379 ----- -2.169 -3.491 -0.432 RESID 18 (E): -6.335 -0.592 ----- 0.380 -5.356 1.258 RESID 19 (L): -8.099 0.081 ----- -5.239 0.102 -1.262 RESID 20 (L): 2.878 -0.131 ----- -1.361 -1.019 -0.534 RESID 21 (D): 0.715 -0.078 ----- -4.392 -1.981 0.641 RESID 22 (D): 2.430 -0.291 ----- -0.259 -3.209 0.069 RESID 23 (E): 0.357 -0.171 ----- -1.587 -3.551 -0.317 RESID 24 (E): 1.123 -0.097 ----- -2.809 -2.873 -0.330 RESID 25 (Y): 0.585 -0.207 ----- -1.709 -2.534 0.962 RESID 26 (E): -0.622 -0.495 ----- -2.245 -4.150 -0.171 RESID 27 (E): -1.302 -0.116 ----- -2.712 -2.883 -0.423 RESID 28 (I): 4.363 -0.173 ----- -1.585 -2.519 0.287 RESID 29 (V): 0.040 -0.765 ----- -0.712 -2.647 0.353 RESID 30 (E): -4.266 -0.125 ----- -3.921 -3.252 -0.706 RESID 31 (D): 1.168 -0.031 ----- -2.886 -3.500 -0.178 RESID 32 (V): 3.861 -0.455 ----- -0.239 -2.772 1.128 RESID 33 (R): 0.300 -0.414 ----- -1.802 -2.736 0.657 RESID 34 (D): 2.688 -0.091 ----- -2.203 -2.805 0.955 RESID 35 (E): 2.085 0.011 ----- -2.296 -2.575 0.498 RESID 36 (C): -4.955 -0.061 ----- 0.519 -2.610 0.535 RESID 37 (S): -2.042 0.559 ----- -2.736 -2.483 -0.009 RESID 38 (K): -0.738 -0.168 ----- -2.892 -3.064 -0.440 RESID 39 (Y): 0.219 -0.253 ----- -2.032 -3.004 -0.231 RESID 40 (G): -1.861 ----- ----- -2.585 ----- 0.008 RESID 41 (L): -3.373 -0.619 ----- -0.262 -4.676 -0.638 RESID 42 (V): -0.749 -0.157 ----- -3.765 -1.655 -0.171 RESID 43 (K): 0.239 -0.024 ----- -3.112 -1.125 0.621 RESID 44 (S): 0.687 -0.230 ----- -1.796 -3.437 0.017 RESID 45 (I): -0.830 0.066 ----- -2.835 -1.493 -0.187 RESID 46 (E): 1.954 -0.004 ----- -1.793 -2.520 0.275 RESID 47 (I): -3.790 0.158 ----- -1.929 -1.962 0.116 RESID 48 (P): ----- ----- ----- ----- -2.216 ----- RESID 49 (R): 0.202 -0.094 ----- ----- -1.881 -0.464 RESID 50 (P): ----- -0.027 ----- -1.765 -2.434 ----- RESID 51 (V): -4.797 0.086 ----- -4.070 1.123 -0.473 RESID 52 (D): -1.871 -0.022 ----- -1.662 -2.209 -0.362 RESID 53 (G): 4.837 ----- ----- -1.827 ----- 0.772 RESID 54 (V): -0.906 0.144 ----- -4.098 -1.010 0.047 RESID 55 (E): 0.267 -0.114 ----- -2.139 -3.121 0.135 RESID 56 (V): 3.920 -0.170 ----- -0.699 -3.002 -0.640 RESID 57 (P): ----- -0.286 ----- -2.540 -2.448 ----- RESID 58 (G): -1.718 ----- ----- -2.016 ----- -0.001 RESID 59 (C): -0.815 -0.227 ----- -1.500 -3.927 -0.201 RESID 60 (G): 6.090 ----- ----- -3.326 ----- 2.019 RESID 61 (K): 1.769 0.181 ----- -3.545 0.294 1.106 RESID 62 (I): 0.533 -0.249 ----- -2.048 -3.055 -0.736 RESID 63 (F): 3.249 -0.192 ----- -2.703 -2.151 0.124 RESID 64 (V): 3.643 -0.587 ----- -0.934 -2.899 0.232 RESID 65 (E): 3.521 -0.122 ----- -3.178 -4.265 0.205 RESID 66 (F): 1.771 -0.091 ----- -2.522 -1.378 0.216 RESID 67 (T): -5.535 0.002 ----- -2.412 -2.095 0.130 RESID 68 (S): -0.307 0.141 ----- -3.950 -2.188 -0.126 RESID 69 (V): -0.934 -0.446 ----- -3.788 -3.186 -0.102 RESID 70 (F): -1.070 0.010 ----- -4.152 -1.348 -0.763 RESID 71 (D): 0.749 -0.132 ----- -3.266 -2.032 -1.094 RESID 72 (C): 0.309 -0.151 ----- -5.617 -2.234 -0.413 RESID 73 (Q): -1.062 0.372 ----- -2.511 -1.770 0.272 RESID 74 (K): 0.552 -0.336 ----- -1.953 -2.940 0.111 RESID 75 (A): 1.419 -0.862 ----- -3.269 -1.072 -0.089 RESID 76 (M): -0.122 -0.253 ----- -2.569 -3.538 0.574 RESID 77 (Q): 2.373 -0.171 ----- -2.000 -2.796 -0.511 RESID 78 (G): 0.075 ----- ----- -2.704 ----- 0.049 RESID 79 (L): 0.691 -0.327 ----- -0.465 -1.821 0.407 RESID 80 (T): -3.512 -0.360 ----- -1.848 -2.281 -0.882 RESID 81 (G): -0.494 ----- ----- -2.140 ----- -0.275 RESID 82 (R): -0.051 -0.409 ----- -2.695 -3.429 -0.226 RESID 83 (K): 3.284 -0.229 ----- -2.823 -2.632 -0.300 RESID 84 (F): 2.518 -0.436 ----- -1.325 -0.195 -0.632 RESID 85 (A): 8.530 -0.538 ----- -1.490 -5.908 0.975 RESID 86 (N): -2.398 -0.433 ----- -2.335 -5.032 -0.215 RESID 87 (R): 0.866 -0.055 ----- -2.243 -1.826 0.050 RESID 88 (V): 0.263 0.193 ----- -3.372 -2.295 -0.097 RESID 89 (V): -1.624 0.029 ----- 0.139 -1.047 -0.199 RESID 90 (V): 5.432 0.119 ----- -3.040 0.268 -0.205 RESID 91 (T): 0.029 0.454 ----- -3.841 -1.895 0.043 RESID 92 (K): -6.626 -0.207 ----- -2.747 -2.683 -0.056 RESID 93 (Y): -0.298 0.244 ----- -3.170 -2.022 -0.079 RESID 94 (C): -1.935 0.057 ----- -2.644 -3.031 0.276 RESID 95 (D): 7.891 -0.154 ----- -2.714 -3.173 0.162 RESID 96 (P): ----- ----- ----- ----- -2.790 ----- RESID 97 (D): -0.734 -0.133 ----- -2.755 -2.924 -0.651 RESID 98 (S): 4.331 -0.379 ----- 0.205 ----- -0.687 RESID 99 (Y): -2.976 -0.470 ----- -2.577 -3.317 0.031 RESID 100 (H): 1.923 -0.364 ----- -3.663 -4.417 0.402 RESID 101 (R): -1.927 -0.461 ----- -1.118 -3.772 -0.164 RESID 102 (R): -5.032 -0.825 ----- -0.493 -3.566 -1.137 RESID 103 (D): -2.171 -0.099 ----- -4.093 -3.418 0.080 RESID 104 (F): 0.560 -0.482 ----- -4.413 -3.510 -0.542 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 96 Average Difference: -0.224 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 94 Average Difference: 0.183 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.844 ppm Count: 100 Average Difference: 2.513 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 2.785 ppm Count: 95 Average Difference: 2.528 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 96 Average Difference: -0.002 +/- 0.611 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 45.071 -2.614 RESID 3 (H): N 118.891 118.891 119.582 -0.691 RESID 3 (H): HA 4.833 4.833 4.760 0.073 RESID 3 (H): CA 50.518 50.518 54.298 -3.780 RESID 3 (H): CB 26.412 26.412 29.498 -3.086 RESID 3 (H): H 8.079 8.079 8.477 -0.398 RESID 4 (P): HA 2.016 2.016 3.661 -1.645 RESID 4 (P): CA 59.967 59.967 62.316 -2.349 RESID 4 (P): CB 29.938 29.938 32.209 -2.271 RESID 5 (T): N 113.236 113.236 111.043 2.193 RESID 5 (T): HA 4.430 4.430 4.542 -0.112 RESID 5 (T): CA 56.748 56.748 59.651 -2.903 RESID 5 (T): CB 69.859 69.859 72.064 -2.205 RESID 5 (T): H 6.242 6.242 7.754 -1.512 RESID 6 (E): N 114.417 114.417 121.295 -6.878 RESID 6 (E): HA 4.175 4.175 4.103 0.072 RESID 6 (E): CA 55.424 55.424 58.512 -3.088 RESID 6 (E): CB 26.129 26.129 29.179 -3.050 RESID 6 (E): H 10.185 10.185 8.924 1.261 RESID 7 (V): N 119.290 119.290 114.814 4.476 RESID 7 (V): HA 5.038 5.038 4.471 0.567 RESID 7 (V): CA 58.276 58.276 60.878 -2.602 RESID 7 (V): CB 30.522 30.522 33.402 -2.880 RESID 7 (V): H 8.270 8.270 7.494 0.776 RESID 8 (L): N 130.138 130.138 118.851 11.287 RESID 8 (L): HA 4.641 4.641 4.911 -0.270 RESID 8 (L): CA 49.788 49.788 54.057 -4.269 RESID 8 (L): CB 43.885 43.885 46.317 -2.432 RESID 8 (L): H 9.316 9.316 8.265 1.051 RESID 9 (C): N 123.769 123.769 122.738 1.031 RESID 9 (C): HA 5.039 5.039 4.853 0.186 RESID 9 (C): CA 53.248 53.248 57.220 -3.972 RESID 9 (C): CB 26.228 26.228 29.127 -2.899 RESID 9 (C): H 8.902 8.902 8.906 -0.004 RESID 10 (L): N 127.313 127.313 128.109 -0.796 RESID 10 (L): HA 4.584 4.584 5.209 -0.625 RESID 10 (L): CA 51.368 51.368 53.288 -1.920 RESID 10 (L): CB 40.709 40.709 45.452 -4.743 RESID 10 (L): H 9.203 9.203 9.032 0.171 RESID 11 (M): N 124.158 124.158 117.608 6.550 RESID 11 (M): HA 4.481 4.481 4.876 -0.395 RESID 11 (M): CA 52.655 52.655 54.683 -2.028 RESID 11 (M): CB 33.156 33.156 37.028 -3.872 RESID 11 (M): H 9.161 9.161 8.138 1.023 RESID 12 (N): N 114.067 114.067 113.977 0.090 RESID 12 (N): HA 4.281 4.281 4.285 -0.004 RESID 12 (N): CA 51.685 51.685 55.125 -3.440 RESID 12 (N): CB 35.314 35.314 36.687 -1.373 RESID 12 (N): H 8.842 8.842 9.009 -0.167 RESID 13 (M): N 118.202 118.202 117.955 0.247 RESID 13 (M): HA 3.952 3.952 4.268 -0.316 RESID 13 (M): CA 55.132 55.132 58.541 -3.409 RESID 13 (M): CB 31.944 31.944 33.980 -2.036 RESID 13 (M): H 8.519 8.519 7.658 0.861 RESID 14 (V): N 110.436 110.436 113.438 -3.002 RESID 14 (V): HA 4.452 4.452 4.324 0.128 RESID 14 (V): CA 55.821 55.821 60.894 -5.073 RESID 14 (V): CB 32.754 32.754 33.139 -0.385 RESID 14 (V): H 6.949 6.949 7.876 -0.927 RESID 15 (L): N 123.248 123.248 122.462 0.786 RESID 15 (L): HA 4.779 4.779 4.791 -0.012 RESID 15 (L): CA 48.881 48.881 51.783 -2.902 RESID 15 (L): CB 39.500 39.500 41.699 -2.199 RESID 15 (L): H 8.346 8.346 8.353 -0.007 RESID 16 (P): HA 3.883 3.883 4.405 -0.522 RESID 16 (P): CA 56.106 56.106 64.589 -8.483 RESID 16 (P): CB 29.513 29.513 32.142 -2.629 RESID 17 (E): N 119.496 119.496 115.250 4.246 RESID 17 (E): HA 4.111 4.111 4.421 -0.310 RESID 17 (E): CA 54.495 54.495 56.606 -2.111 RESID 17 (E): CB 26.888 26.888 29.079 -2.191 RESID 17 (E): H 7.754 7.754 8.517 -0.763 RESID 18 (E): N 112.697 112.697 118.195 -5.498 RESID 18 (E): HA 3.978 3.978 4.566 -0.588 RESID 18 (E): CA 56.285 56.285 55.981 0.304 RESID 18 (E): CB 26.076 26.076 31.638 -5.562 RESID 18 (E): H 8.975 8.975 7.815 1.160 RESID 19 (L): N 113.096 113.096 123.104 -10.008 RESID 19 (L): HA 4.419 4.419 4.426 -0.007 RESID 19 (L): CA 50.949 50.949 54.880 -3.932 RESID 19 (L): CB 40.343 40.343 40.075 0.267 RESID 19 (L): H 7.266 7.266 8.160 -0.894 RESID 20 (L): N 119.130 119.130 119.646 -0.516 RESID 20 (L): HA 4.038 4.038 4.573 -0.535 RESID 20 (L): CA 54.002 54.002 54.742 -0.740 RESID 20 (L): CB 40.266 40.266 43.280 -3.014 RESID 20 (L): H 7.102 7.102 7.610 -0.508 RESID 21 (D): N 120.713 120.713 122.631 -1.918 RESID 21 (D): HA 4.607 4.607 4.453 0.154 RESID 21 (D): CA 50.806 50.806 55.705 -4.899 RESID 21 (D): CB 40.567 40.567 40.159 0.408 RESID 21 (D): H 8.071 8.071 8.405 -0.334 RESID 22 (D): N 126.353 126.353 124.460 1.893 RESID 22 (D): HA 4.242 4.242 4.289 -0.047 RESID 22 (D): CA 55.650 55.650 56.759 -1.109 RESID 22 (D): CB 38.083 38.083 40.899 -2.816 RESID 22 (D): H 8.835 8.835 8.244 0.591 RESID 23 (E): N 119.623 119.623 117.610 2.013 RESID 23 (E): HA 4.066 4.066 4.278 -0.212 RESID 23 (E): CA 56.840 56.840 57.909 -1.069 RESID 23 (E): CB 26.412 26.412 29.465 -3.053 RESID 23 (E): H 8.177 8.177 8.328 -0.151 RESID 24 (E): N 121.959 121.959 121.114 0.845 RESID 24 (E): HA 3.996 3.996 4.131 -0.135 RESID 24 (E): CA 56.361 56.361 58.292 -1.931 RESID 24 (E): CB 26.457 26.457 29.678 -3.221 RESID 24 (E): H 8.218 8.218 7.873 0.345 RESID 25 (Y): N 119.522 119.522 120.543 -1.021 RESID 25 (Y): HA 3.951 3.951 4.050 -0.099 RESID 25 (Y): CA 59.647 59.647 62.179 -2.532 RESID 25 (Y): CB 36.005 36.005 38.529 -2.523 RESID 25 (Y): H 8.694 8.694 8.377 0.317 RESID 26 (E): N 116.410 116.410 116.506 -0.096 RESID 26 (E): HA 3.702 3.702 4.033 -0.331 RESID 26 (E): CA 56.329 56.329 60.002 -3.673 RESID 26 (E): CB 26.178 26.178 28.918 -2.740 RESID 26 (E): H 7.852 7.852 8.321 -0.469 RESID 27 (E): N 118.895 118.895 119.649 -0.754 RESID 27 (E): HA 3.921 3.921 4.085 -0.164 RESID 27 (E): CA 56.445 56.445 58.913 -2.468 RESID 27 (E): CB 26.240 26.240 29.230 -2.990 RESID 27 (E): H 7.555 7.555 7.492 0.063 RESID 28 (I): N 121.720 121.720 120.255 1.465 RESID 28 (I): HA 3.642 3.642 3.642 -0.000 RESID 28 (I): CA 62.355 62.355 65.305 -2.950 RESID 28 (I): CB 35.066 35.066 37.823 -2.757 RESID 28 (I): H 7.918 7.918 8.321 -0.403 RESID 29 (V): N 119.336 119.336 119.579 -0.243 RESID 29 (V): HA 3.035 3.035 3.325 -0.290 RESID 29 (V): CA 64.607 64.607 66.883 -2.276 RESID 29 (V): CB 29.064 29.064 31.306 -2.242 RESID 29 (V): H 7.832 7.832 7.390 0.442 RESID 30 (E): N 116.291 116.291 119.012 -2.721 RESID 30 (E): HA 3.877 3.877 3.938 -0.061 RESID 30 (E): CA 56.061 56.061 59.724 -3.663 RESID 30 (E): CB 26.111 26.111 29.180 -3.069 RESID 30 (E): H 7.405 7.405 7.516 -0.111 RESID 31 (D): N 120.811 120.811 119.102 1.709 RESID 31 (D): HA 4.374 4.374 4.503 -0.129 RESID 31 (D): CA 54.532 54.532 56.619 -2.087 RESID 31 (D): CB 37.285 37.285 40.815 -3.530 RESID 31 (D): H 8.471 8.471 8.077 0.394 RESID 32 (V): N 121.006 121.006 120.027 0.979 RESID 32 (V): HA 3.411 3.411 3.550 -0.139 RESID 32 (V): CA 64.215 64.215 65.348 -1.133 RESID 32 (V): CB 28.545 28.545 31.311 -2.766 RESID 32 (V): H 8.655 8.655 7.476 1.179 RESID 33 (R): N 122.143 122.143 121.108 1.035 RESID 33 (R): HA 3.493 3.493 4.012 -0.519 RESID 33 (R): CA 58.431 58.431 59.462 -1.031 RESID 33 (R): CB 27.232 27.232 29.815 -2.583 RESID 33 (R): H 8.507 8.507 8.263 0.244 RESID 34 (D): N 120.971 120.971 118.465 2.506 RESID 34 (D): HA 4.256 4.256 4.255 0.001 RESID 34 (D): CA 55.100 55.100 57.596 -2.495 RESID 34 (D): CB 38.076 38.076 40.803 -2.727 RESID 34 (D): H 8.633 8.633 7.863 0.770 RESID 35 (E): N 119.918 119.918 118.171 1.747 RESID 35 (E): HA 4.064 4.064 4.050 0.014 RESID 35 (E): CA 56.431 56.431 58.638 -2.207 RESID 35 (E): CB 26.860 26.860 29.434 -2.574 RESID 35 (E): H 8.184 8.184 7.713 0.471 RESID 36 (C): N 114.288 114.288 117.130 -2.842 RESID 36 (C): HA 4.374 4.374 4.597 -0.223 RESID 36 (C): CA 62.543 62.543 61.235 1.308 RESID 36 (C): CB 24.910 24.910 27.795 -2.885 RESID 36 (C): H 8.584 8.584 8.230 0.354 RESID 37 (S): N 114.987 114.987 117.293 -2.306 RESID 37 (S): HA 5.135 5.135 4.347 0.788 RESID 37 (S): CA 58.124 58.124 60.813 -2.689 RESID 37 (S): CB 60.481 60.481 62.703 -2.222 RESID 37 (S): H 8.164 8.164 8.187 -0.023 RESID 38 (K): N 119.574 119.574 120.642 -1.068 RESID 38 (K): HA 3.804 3.804 3.911 -0.107 RESID 38 (K): CA 55.490 55.490 58.257 -2.767 RESID 38 (K): CB 29.371 29.371 31.925 -2.554 RESID 38 (K): H 7.111 7.111 7.423 -0.312 RESID 39 (Y): N 116.372 116.372 115.514 0.858 RESID 39 (Y): HA 4.304 4.304 4.647 -0.343 RESID 39 (Y): CA 55.924 55.924 57.180 -1.256 RESID 39 (Y): CB 37.122 37.122 39.249 -2.127 RESID 39 (Y): H 7.576 7.576 7.520 0.056 RESID 40 (G): N 103.718 103.718 107.187 -3.469 RESID 40 (G): CA 42.186 42.186 45.372 -3.186 RESID 40 (G): H 7.380 7.380 7.587 -0.207 RESID 41 (L): N 118.877 118.877 122.823 -3.946 RESID 41 (L): HA 4.332 4.332 4.856 -0.524 RESID 41 (L): CA 53.070 53.070 54.116 -1.046 RESID 41 (L): CB 39.959 39.959 45.767 -5.809 RESID 41 (L): H 8.260 8.260 8.178 0.082 RESID 42 (V): N 127.032 127.032 125.665 1.367 RESID 42 (V): HA 3.507 3.507 3.610 -0.103 RESID 42 (V): CA 59.948 59.948 62.623 -2.675 RESID 42 (V): CB 30.002 30.002 31.256 -1.254 RESID 42 (V): H 8.598 8.598 8.733 -0.135 RESID 43 (K): N 130.977 130.977 129.738 1.239 RESID 43 (K): HA 4.126 4.126 4.252 -0.126 RESID 43 (K): CA 55.022 55.022 57.730 -2.708 RESID 43 (K): CB 32.093 32.093 33.484 -1.391 RESID 43 (K): H 9.307 9.307 8.694 0.613 RESID 44 (S): N 110.453 110.453 110.685 -0.232 RESID 44 (S): HA 4.492 4.492 4.767 -0.275 RESID 44 (S): CA 55.890 55.890 57.336 -1.446 RESID 44 (S): CB 62.940 62.940 65.013 -2.073 RESID 44 (S): H 7.938 7.938 7.673 0.265 RESID 45 (I): N 118.542 118.542 121.041 -2.499 RESID 45 (I): HA 5.050 5.050 4.836 0.214 RESID 45 (I): CA 57.531 57.531 60.674 -3.143 RESID 45 (I): CB 40.320 40.320 41.032 -0.712 RESID 45 (I): H 8.136 8.136 8.411 -0.275 RESID 46 (E): N 125.456 125.456 127.847 -2.391 RESID 46 (E): HA 4.700 4.700 4.687 0.013 RESID 46 (E): CA 52.467 52.467 55.073 -2.606 RESID 46 (E): CB 30.763 30.763 31.333 -0.570 RESID 46 (E): H 9.364 9.364 9.386 -0.022 RESID 47 (I): N 122.471 122.471 127.528 -5.057 RESID 47 (I): HA 4.705 4.705 4.614 0.091 RESID 47 (I): CA 56.335 56.335 58.575 -2.240 RESID 47 (I): CB 36.788 36.788 38.968 -2.180 RESID 47 (I): H 8.672 8.672 8.284 0.388 RESID 48 (P): CB 29.876 29.876 32.532 -2.656 RESID 49 (R): N 120.907 120.907 120.634 0.273 RESID 49 (R): HA 4.707 4.707 4.607 0.100 RESID 49 (R): CB 29.928 29.928 30.477 -0.549 RESID 49 (R): H 7.944 7.944 8.352 -0.408 RESID 50 (P): HA 4.392 4.392 4.381 0.011 RESID 50 (P): CA 60.628 60.628 62.698 -2.070 RESID 50 (P): CB 29.626 29.626 32.587 -2.961 RESID 51 (V): N 121.425 121.425 121.150 0.275 RESID 51 (V): HA 3.987 3.987 4.098 -0.111 RESID 51 (V): CA 58.857 58.857 61.970 -3.113 RESID 51 (V): CB 32.238 32.238 31.662 0.576 RESID 51 (V): H 7.992 7.992 8.220 -0.228 RESID 52 (D): N 127.160 127.160 128.712 -1.552 RESID 52 (D): HA 4.237 4.237 4.267 -0.030 RESID 52 (D): CA 53.288 53.288 55.368 -2.080 RESID 52 (D): CB 37.950 37.950 40.269 -2.319 RESID 52 (D): H 8.746 8.746 9.074 -0.328 RESID 53 (G): N 108.483 108.483 103.444 5.039 RESID 53 (G): CA 42.974 42.974 44.866 -1.892 RESID 53 (G): H 8.589 8.589 8.369 0.220 RESID 54 (V): N 120.874 120.874 122.993 -2.119 RESID 54 (V): HA 4.159 4.159 4.174 -0.015 RESID 54 (V): CA 58.489 58.489 61.535 -3.046 RESID 54 (V): CB 32.033 32.033 33.008 -0.975 RESID 54 (V): H 7.804 7.804 7.848 -0.044 RESID 55 (E): N 126.140 126.140 126.018 0.122 RESID 55 (E): HA 4.173 4.173 4.278 -0.105 RESID 55 (E): CA 53.696 53.696 56.474 -2.778 RESID 55 (E): CB 26.760 26.760 30.121 -3.361 RESID 55 (E): H 8.578 8.578 8.524 0.054 RESID 56 (V): N 124.648 124.648 116.851 7.797 RESID 56 (V): HA 4.355 4.355 4.675 -0.320 RESID 56 (V): CA 57.070 57.070 57.810 -0.740 RESID 56 (V): CB 29.806 29.806 33.812 -4.006 RESID 56 (V): H 7.661 7.661 8.060 -0.399 RESID 57 (P): HA 4.117 4.117 4.505 -0.388 RESID 57 (P): CA 61.241 61.241 64.270 -3.029 RESID 57 (P): CB 29.245 29.245 32.132 -2.887 RESID 58 (G): N 109.755 109.755 111.203 -1.448 RESID 58 (G): CA 42.847 42.847 45.348 -2.501 RESID 58 (G): H 8.577 8.577 8.535 0.042 RESID 59 (C): N 118.400 118.400 119.355 -0.955 RESID 59 (C): HA 4.055 4.055 4.262 -0.207 RESID 59 (C): CA 59.324 59.324 60.861 -1.537 RESID 59 (C): CB 24.178 24.178 28.504 -4.326 RESID 59 (C): H 7.631 7.631 7.466 0.165 RESID 60 (G): N 119.002 119.002 113.127 5.875 RESID 60 (G): CA 42.139 42.139 45.728 -3.589 RESID 60 (G): H 10.447 10.447 9.032 1.415 RESID 61 (K): N 122.250 122.250 119.642 2.608 RESID 61 (K): HA 4.331 4.331 4.715 -0.384 RESID 61 (K): CA 52.944 52.944 55.440 -2.496 RESID 61 (K): CB 33.173 33.173 34.031 -0.858 RESID 61 (K): H 8.233 8.233 7.131 1.102 RESID 62 (I): N 118.312 118.312 120.427 -2.115 RESID 62 (I): HA 4.296 4.296 4.538 -0.242 RESID 62 (I): CA 57.386 57.386 59.335 -1.949 RESID 62 (I): CB 39.003 39.003 41.933 -2.930 RESID 62 (I): H 7.272 7.272 8.216 -0.944 RESID 63 (F): N 125.445 125.445 124.496 0.949 RESID 63 (F): HA 5.300 5.300 5.286 0.014 RESID 63 (F): CA 53.494 53.494 56.210 -2.716 RESID 63 (F): CB 39.791 39.791 42.373 -2.582 RESID 63 (F): H 8.876 8.876 8.524 0.352 RESID 64 (V): N 122.504 122.504 122.388 0.116 RESID 64 (V): HA 4.320 4.320 4.712 -0.392 RESID 64 (V): CA 58.528 58.528 61.395 -2.867 RESID 64 (V): CB 32.571 32.571 34.172 -1.601 RESID 64 (V): H 9.161 9.161 8.436 0.725 RESID 65 (E): N 127.687 127.687 126.902 0.785 RESID 65 (E): HA 4.677 4.677 4.320 0.357 RESID 65 (E): CA 51.445 51.445 55.175 -3.730 RESID 65 (E): CB 28.559 28.559 31.477 -2.918 RESID 65 (E): H 8.601 8.601 8.547 0.054 RESID 66 (F): N 126.672 126.672 123.417 3.255 RESID 66 (F): HA 5.093 5.093 5.261 -0.168 RESID 66 (F): CA 55.185 55.185 56.805 -1.620 RESID 66 (F): CB 39.141 39.141 42.469 -3.328 RESID 66 (F): H 9.352 9.352 8.734 0.618 RESID 67 (T): N 109.616 109.616 114.150 -4.534 RESID 67 (T): HA 4.248 4.248 4.124 0.124 RESID 67 (T): CA 60.963 60.963 64.925 -3.962 RESID 67 (T): CB 66.974 66.974 69.340 -2.366 RESID 67 (T): H 9.072 9.072 8.917 0.155 RESID 68 (S): N 111.776 111.776 112.682 -0.906 RESID 68 (S): HA 4.922 4.922 4.844 0.078 RESID 68 (S): CA 53.411 53.411 57.452 -4.041 RESID 68 (S): CB 63.507 63.507 65.766 -2.259 RESID 68 (S): H 7.511 7.511 7.538 -0.027 RESID 69 (V): N 123.476 123.476 122.881 0.595 RESID 69 (V): HA 3.405 3.405 3.758 -0.353 RESID 69 (V): CA 62.588 62.588 65.691 -3.103 RESID 69 (V): CB 28.878 28.878 32.006 -3.128 RESID 69 (V): H 8.854 8.854 9.008 -0.154 RESID 70 (F): N 119.530 119.530 114.457 5.073 RESID 70 (F): HA 4.229 4.229 4.291 -0.062 RESID 70 (F): CA 57.902 57.902 60.172 -2.270 RESID 70 (F): CB 36.263 36.263 38.125 -1.862 RESID 70 (F): H 7.673 7.673 8.418 -0.745 RESID 71 (D): N 120.024 120.024 117.485 2.539 RESID 71 (D): HA 4.176 4.176 4.872 -0.696 RESID 71 (D): CA 54.306 54.306 55.526 -1.220 RESID 71 (D): CB 37.867 37.867 42.828 -4.961 RESID 71 (D): H 7.585 7.585 7.893 -0.308 RESID 72 (C): N 119.689 119.689 118.608 1.081 RESID 72 (C): HA 2.796 2.796 3.213 -0.417 RESID 72 (C): CA 57.147 57.147 60.965 -3.817 RESID 72 (C): CB 25.349 25.349 28.017 -2.668 RESID 72 (C): H 7.087 7.087 7.546 -0.459 RESID 73 (Q): N 117.350 117.350 120.434 -3.084 RESID 73 (Q): HA 4.406 4.406 4.082 0.324 RESID 73 (Q): CA 56.361 56.361 59.494 -3.133 RESID 73 (Q): CB 26.883 26.883 28.403 -1.520 RESID 73 (Q): H 8.478 8.478 8.230 0.248 RESID 74 (K): N 119.692 119.692 118.718 0.974 RESID 74 (K): HA 3.774 3.774 4.099 -0.325 RESID 74 (K): CA 56.827 56.827 58.341 -1.514 RESID 74 (K): CB 29.502 29.502 32.341 -2.839 RESID 74 (K): H 7.468 7.468 7.134 0.334 RESID 75 (A): N 124.287 124.287 123.297 0.990 RESID 75 (A): HA 2.595 2.595 3.383 -0.788 RESID 75 (A): CA 51.696 51.696 54.841 -3.145 RESID 75 (A): CB 17.091 17.091 17.944 -0.853 RESID 75 (A): H 7.549 7.549 7.433 0.116 RESID 76 (M): N 118.919 118.919 117.436 1.483 RESID 76 (M): HA 3.490 3.490 3.694 -0.204 RESID 76 (M): CA 56.956 56.956 59.713 -2.757 RESID 76 (M): CB 28.966 28.966 32.396 -3.430 RESID 76 (M): H 8.700 8.700 8.333 0.367 RESID 77 (Q): N 118.282 118.282 117.220 1.062 RESID 77 (Q): HA 3.856 3.856 4.042 -0.186 RESID 77 (Q): CA 55.700 55.700 57.970 -2.270 RESID 77 (Q): CB 25.781 25.781 28.692 -2.911 RESID 77 (Q): H 7.798 7.798 8.024 -0.226 RESID 78 (G): N 106.137 106.137 105.518 0.619 RESID 78 (G): CA 43.748 43.748 46.027 -2.279 RESID 78 (G): H 7.797 7.797 7.885 -0.088 RESID 79 (L): N 118.753 118.753 117.779 0.974 RESID 79 (L): HA 4.190 4.190 4.630 -0.440 RESID 79 (L): CA 53.263 53.263 53.933 -0.670 RESID 79 (L): CB 40.914 40.914 43.436 -2.522 RESID 79 (L): H 8.039 8.039 7.331 0.708 RESID 80 (T): N 114.360 114.360 118.245 -3.885 RESID 80 (T): HA 3.550 3.550 4.092 -0.542 RESID 80 (T): CA 63.539 63.539 64.941 -1.402 RESID 80 (T): CB 66.102 66.102 67.958 -1.856 RESID 80 (T): H 7.177 7.177 7.684 -0.507 RESID 81 (G): N 115.554 115.554 116.416 -0.862 RESID 81 (G): CA 42.993 42.993 44.892 -1.899 RESID 81 (G): H 8.680 8.680 8.544 0.136 RESID 82 (R): N 120.945 120.945 121.892 -0.947 RESID 82 (R): HA 4.093 4.093 4.339 -0.246 RESID 82 (R): CA 53.446 53.446 56.910 -3.464 RESID 82 (R): CB 28.148 28.148 31.421 -3.273 RESID 82 (R): H 7.520 7.520 7.844 -0.324 RESID 83 (K): N 121.584 121.584 119.922 1.662 RESID 83 (K): HA 5.008 5.008 5.076 -0.068 RESID 83 (K): CA 52.722 52.722 55.395 -2.673 RESID 83 (K): CB 31.590 31.590 33.009 -1.419 RESID 83 (K): H 8.165 8.165 8.593 -0.428 RESID 84 (F): N 125.104 125.104 121.481 3.623 RESID 84 (F): HA 4.437 4.437 4.630 -0.193 RESID 84 (F): CA 54.773 54.773 57.528 -2.755 RESID 84 (F): CB 39.087 39.087 38.244 0.843 RESID 84 (F): H 8.656 8.656 8.839 -0.183 RESID 85 (A): N 127.849 127.849 121.622 6.227 RESID 85 (A): HA 3.768 3.768 4.379 -0.611 RESID 85 (A): CA 51.048 51.048 52.553 -1.505 RESID 85 (A): CB 14.121 14.121 19.561 -5.439 RESID 85 (A): H 8.831 8.831 7.861 0.970 RESID 86 (N): N 113.065 113.065 117.833 -4.768 RESID 86 (N): HA 4.359 4.359 4.949 -0.590 RESID 86 (N): CA 51.409 51.409 53.154 -1.745 RESID 86 (N): CB 35.722 35.722 40.517 -4.795 RESID 86 (N): H 8.406 8.406 8.648 -0.242 RESID 87 (R): N 121.167 121.167 119.316 1.851 RESID 87 (R): HA 4.521 4.521 4.615 -0.094 RESID 87 (R): CA 52.786 52.786 54.432 -1.647 RESID 87 (R): CB 29.880 29.880 32.944 -3.064 RESID 87 (R): H 8.250 8.250 7.719 0.531 RESID 88 (V): N 121.437 121.437 122.075 -0.638 RESID 88 (V): HA 4.274 4.274 4.102 0.172 RESID 88 (V): CA 59.281 59.281 62.150 -2.869 RESID 88 (V): CB 30.290 30.290 31.391 -1.101 RESID 88 (V): H 8.279 8.279 8.447 -0.168 RESID 89 (V): N 127.754 127.754 128.923 -1.169 RESID 89 (V): HA 4.112 4.112 4.149 -0.037 RESID 89 (V): CA 61.131 61.131 62.026 -0.895 RESID 89 (V): CB 30.108 30.108 31.187 -1.079 RESID 89 (V): H 8.601 8.601 8.563 0.038 RESID 90 (V): N 127.874 127.874 127.664 0.210 RESID 90 (V): HA 4.321 4.321 4.467 -0.146 RESID 90 (V): CA 58.489 58.489 59.675 -1.186 RESID 90 (V): CB 32.346 32.346 34.430 -2.084 RESID 90 (V): H 7.866 7.866 7.827 0.039 RESID 91 (T): N 114.187 114.187 113.994 0.193 RESID 91 (T): HA 5.528 5.528 5.204 0.324 RESID 91 (T): CA 56.193 56.193 59.685 -3.492 RESID 91 (T): CB 69.553 69.553 71.405 -1.852 RESID 91 (T): H 8.119 8.119 8.046 0.073 RESID 92 (K): N 116.111 116.111 119.256 -3.145 RESID 92 (K): HA 4.346 4.346 4.394 -0.048 RESID 92 (K): CA 52.654 52.654 55.302 -2.648 RESID 92 (K): CB 33.887 33.887 37.040 -3.153 RESID 92 (K): H 8.199 8.199 8.419 -0.220 RESID 93 (Y): N 121.017 121.017 119.357 1.660 RESID 93 (Y): HA 4.960 4.960 4.570 0.390 RESID 93 (Y): CA 56.410 56.410 59.226 -2.816 RESID 93 (Y): CB 36.540 36.540 39.175 -2.635 RESID 93 (Y): H 8.450 8.450 8.406 0.044 RESID 94 (C): N 119.566 119.566 120.290 -0.724 RESID 94 (C): HA 4.812 4.812 4.670 0.142 RESID 94 (C): CA 54.001 54.001 57.065 -3.064 RESID 94 (C): CB 27.586 27.586 29.423 -1.837 RESID 94 (C): H 8.614 8.614 8.872 -0.258 RESID 95 (D): N 128.707 128.707 121.037 7.670 RESID 95 (D): HA 4.837 4.837 4.983 -0.146 RESID 95 (D): CA 50.010 50.010 53.192 -3.182 RESID 95 (D): CB 39.716 39.716 41.966 -2.250 RESID 95 (D): H 8.969 8.969 8.594 0.375 RESID 96 (P): CB 29.735 29.735 32.776 -3.041 RESID 97 (D): N 118.102 118.102 120.146 -2.044 RESID 97 (D): HA 4.429 4.429 4.507 -0.078 RESID 97 (D): CA 55.041 55.041 57.705 -2.664 RESID 97 (D): CB 37.759 37.759 40.446 -2.687 RESID 97 (D): H 8.189 8.189 8.666 -0.477 RESID 98 (S): N 116.394 116.394 114.938 1.456 RESID 98 (S): HA 3.961 3.961 4.306 -0.345 RESID 98 (S): CA 59.519 59.519 60.424 -0.905 RESID 98 (S): H 7.792 7.792 8.631 -0.839 RESID 99 (Y): N 121.890 121.890 123.435 -1.545 RESID 99 (Y): HA 3.742 3.742 4.273 -0.531 RESID 99 (Y): CA 58.797 58.797 60.821 -2.024 RESID 99 (Y): CB 36.175 36.175 39.315 -3.140 RESID 99 (Y): H 7.625 7.625 7.562 0.063 RESID 100 (H): N 118.065 118.065 117.090 0.975 RESID 100 (H): HA 4.130 4.130 4.514 -0.384 RESID 100 (H): CA 55.608 55.608 58.989 -3.381 RESID 100 (H): CB 25.794 25.794 30.353 -4.559 RESID 100 (H): H 8.425 8.425 7.734 0.691 RESID 101 (R): N 116.756 116.756 119.475 -2.719 RESID 101 (R): HA 4.101 4.101 4.378 -0.277 RESID 101 (R): CA 53.641 53.641 55.596 -1.955 RESID 101 (R): CB 28.109 28.109 30.909 -2.800 RESID 101 (R): H 7.406 7.406 7.880 -0.474 RESID 102 (R): N 115.254 115.254 121.209 -5.955 RESID 102 (R): HA 2.300 2.300 3.170 -0.870 RESID 102 (R): CA 53.586 53.586 55.345 -1.759 RESID 102 (R): CB 25.084 25.084 29.063 -3.979 RESID 102 (R): H 7.297 7.297 8.494 -1.197 RESID 103 (D): N 119.588 119.588 123.187 -3.599 RESID 103 (D): HA 4.346 4.346 4.529 -0.183 RESID 103 (D): CA 49.581 49.581 52.710 -3.129 RESID 103 (D): CB 37.749 37.749 40.765 -3.016 RESID 103 (D): H 7.467 7.467 7.358 0.109 RESID 104 (F): N 120.438 120.438 122.104 -1.666 RESID 104 (F): HA 4.340 4.340 4.662 -0.322 RESID 104 (F): CA 52.701 52.701 56.782 -4.081 RESID 104 (F): CB 36.842 36.842 38.282 -1.440 RESID 104 (F): H 7.138 7.138 7.467 -0.329 N HA C CA CB H RESID 3 (H): -0.691 0.073 ----- -3.780 -3.086 -0.398 RESID 4 (P): ----- -1.645 ----- -2.349 -2.271 ----- RESID 5 (T): 2.193 -0.112 ----- -2.903 -2.205 -1.512 RESID 6 (E): -6.878 0.072 ----- -3.088 -3.050 1.261 RESID 7 (V): 4.476 0.567 ----- -2.602 -2.880 0.776 RESID 8 (L): 11.287 -0.270 ----- -4.269 -2.432 1.051 RESID 9 (C): 1.031 0.186 ----- -3.972 -2.899 -0.004 RESID 10 (L): -0.796 -0.625 ----- -1.920 -4.743 0.171 RESID 11 (M): 6.550 -0.395 ----- -2.028 -3.872 1.023 RESID 12 (N): 0.090 -0.004 ----- -3.440 -1.373 -0.167 RESID 13 (M): 0.247 -0.316 ----- -3.409 -2.036 0.861 RESID 14 (V): -3.002 0.128 ----- -5.073 -0.385 -0.927 RESID 15 (L): 0.786 -0.012 ----- -2.902 -2.199 -0.007 RESID 16 (P): ----- -0.522 ----- -8.483 -2.629 ----- RESID 17 (E): 4.246 -0.310 ----- -2.111 -2.191 -0.763 RESID 18 (E): -5.498 -0.588 ----- 0.304 -5.562 1.160 RESID 19 (L): -10.008 -0.007 ----- -3.932 0.267 -0.894 RESID 20 (L): -0.516 -0.535 ----- -0.740 -3.014 -0.508 RESID 21 (D): -1.918 0.154 ----- -4.899 0.408 -0.334 RESID 22 (D): 1.893 -0.047 ----- -1.109 -2.816 0.591 RESID 23 (E): 2.013 -0.212 ----- -1.069 -3.053 -0.151 RESID 24 (E): 0.845 -0.135 ----- -1.931 -3.221 0.345 RESID 25 (Y): -1.021 -0.099 ----- -2.532 -2.523 0.317 RESID 26 (E): -0.096 -0.331 ----- -3.673 -2.740 -0.469 RESID 27 (E): -0.754 -0.164 ----- -2.468 -2.990 0.063 RESID 28 (I): 1.465 -0.000 ----- -2.950 -2.757 -0.403 RESID 29 (V): -0.243 -0.290 ----- -2.276 -2.242 0.442 RESID 30 (E): -2.721 -0.061 ----- -3.663 -3.069 -0.111 RESID 31 (D): 1.709 -0.129 ----- -2.087 -3.530 0.394 RESID 32 (V): 0.979 -0.139 ----- -1.133 -2.766 1.179 RESID 33 (R): 1.035 -0.519 ----- -1.031 -2.583 0.244 RESID 34 (D): 2.506 0.001 ----- -2.495 -2.727 0.770 RESID 35 (E): 1.747 0.014 ----- -2.207 -2.574 0.471 RESID 36 (C): -2.842 -0.223 ----- 1.308 -2.885 0.354 RESID 37 (S): -2.306 0.788 ----- -2.689 -2.222 -0.023 RESID 38 (K): -1.068 -0.107 ----- -2.767 -2.554 -0.312 RESID 39 (Y): 0.858 -0.343 ----- -1.256 -2.127 0.056 RESID 40 (G): -3.469 ----- ----- -3.186 ----- -0.207 RESID 41 (L): -3.946 -0.524 ----- -1.046 -5.809 0.082 RESID 42 (V): 1.367 -0.103 ----- -2.675 -1.254 -0.135 RESID 43 (K): 1.239 -0.126 ----- -2.708 -1.391 0.613 RESID 44 (S): -0.232 -0.275 ----- -1.446 -2.073 0.265 RESID 45 (I): -2.499 0.214 ----- -3.143 -0.712 -0.275 RESID 46 (E): -2.391 0.013 ----- -2.606 -0.570 -0.022 RESID 47 (I): -5.057 0.091 ----- -2.240 -2.180 0.388 RESID 48 (P): ----- ----- ----- ----- -2.656 ----- RESID 49 (R): 0.273 0.100 ----- ----- -0.549 -0.408 RESID 50 (P): ----- 0.011 ----- -2.070 -2.961 ----- RESID 51 (V): 0.275 -0.111 ----- -3.113 0.576 -0.228 RESID 52 (D): -1.552 -0.030 ----- -2.080 -2.319 -0.328 RESID 53 (G): 5.039 ----- ----- -1.892 ----- 0.220 RESID 54 (V): -2.119 -0.015 ----- -3.046 -0.975 -0.044 RESID 55 (E): 0.122 -0.105 ----- -2.778 -3.361 0.054 RESID 56 (V): 7.797 -0.320 ----- -0.740 -4.006 -0.399 RESID 57 (P): ----- -0.388 ----- -3.029 -2.887 ----- RESID 58 (G): -1.448 ----- ----- -2.501 ----- 0.042 RESID 59 (C): -0.955 -0.207 ----- -1.537 -4.326 0.165 RESID 60 (G): 5.875 ----- ----- -3.589 ----- 1.415 RESID 61 (K): 2.608 -0.384 ----- -2.496 -0.858 1.102 RESID 62 (I): -2.115 -0.242 ----- -1.949 -2.930 -0.944 RESID 63 (F): 0.949 0.014 ----- -2.716 -2.582 0.352 RESID 64 (V): 0.116 -0.392 ----- -2.867 -1.601 0.725 RESID 65 (E): 0.785 0.357 ----- -3.730 -2.918 0.054 RESID 66 (F): 3.255 -0.168 ----- -1.620 -3.328 0.618 RESID 67 (T): -4.534 0.124 ----- -3.962 -2.366 0.155 RESID 68 (S): -0.906 0.078 ----- -4.041 -2.259 -0.027 RESID 69 (V): 0.595 -0.353 ----- -3.103 -3.128 -0.154 RESID 70 (F): 5.073 -0.062 ----- -2.270 -1.862 -0.745 RESID 71 (D): 2.539 -0.696 ----- -1.220 -4.961 -0.308 RESID 72 (C): 1.081 -0.417 ----- -3.817 -2.668 -0.459 RESID 73 (Q): -3.084 0.324 ----- -3.133 -1.520 0.248 RESID 74 (K): 0.974 -0.325 ----- -1.514 -2.839 0.334 RESID 75 (A): 0.990 -0.788 ----- -3.145 -0.853 0.116 RESID 76 (M): 1.483 -0.204 ----- -2.757 -3.430 0.367 RESID 77 (Q): 1.062 -0.186 ----- -2.270 -2.911 -0.226 RESID 78 (G): 0.619 ----- ----- -2.279 ----- -0.088 RESID 79 (L): 0.974 -0.440 ----- -0.670 -2.522 0.708 RESID 80 (T): -3.885 -0.542 ----- -1.402 -1.856 -0.507 RESID 81 (G): -0.862 ----- ----- -1.899 ----- 0.136 RESID 82 (R): -0.947 -0.246 ----- -3.464 -3.273 -0.324 RESID 83 (K): 1.662 -0.068 ----- -2.673 -1.419 -0.428 RESID 84 (F): 3.623 -0.193 ----- -2.755 0.843 -0.183 RESID 85 (A): 6.227 -0.611 ----- -1.505 -5.439 0.970 RESID 86 (N): -4.768 -0.590 ----- -1.745 -4.795 -0.242 RESID 87 (R): 1.851 -0.094 ----- -1.647 -3.064 0.531 RESID 88 (V): -0.638 0.172 ----- -2.869 -1.101 -0.168 RESID 89 (V): -1.169 -0.037 ----- -0.895 -1.079 0.038 RESID 90 (V): 0.210 -0.146 ----- -1.186 -2.084 0.039 RESID 91 (T): 0.193 0.324 ----- -3.492 -1.852 0.073 RESID 92 (K): -3.145 -0.048 ----- -2.648 -3.153 -0.220 RESID 93 (Y): 1.660 0.390 ----- -2.816 -2.635 0.044 RESID 94 (C): -0.724 0.142 ----- -3.064 -1.837 -0.258 RESID 95 (D): 7.670 -0.146 ----- -3.182 -2.250 0.375 RESID 96 (P): ----- ----- ----- ----- -3.041 ----- RESID 97 (D): -2.044 -0.078 ----- -2.664 -2.687 -0.477 RESID 98 (S): 1.456 -0.345 ----- -0.905 ----- -0.839 RESID 99 (Y): -1.545 -0.531 ----- -2.024 -3.140 0.063 RESID 100 (H): 0.975 -0.384 ----- -3.381 -4.559 0.691 RESID 101 (R): -2.719 -0.277 ----- -1.955 -2.800 -0.474 RESID 102 (R): -5.955 -0.870 ----- -1.759 -3.979 -1.197 RESID 103 (D): -3.599 -0.183 ----- -3.129 -3.016 0.109 RESID 104 (F): -1.666 -0.322 ----- -4.081 -1.440 -0.329 DATA CS_STAT_INFO N RMS: 3.210 ppm Count: 96 Average Difference: -0.086 +/- 3.226 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 94 Average Difference: 0.174 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.796 ppm Count: 100 Average Difference: 2.524 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 2.794 ppm Count: 95 Average Difference: 2.507 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 96 Average Difference: -0.052 +/- 0.550 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 45.304 -2.847 RESID 3 (H): N 118.891 118.891 116.959 1.932 RESID 3 (H): HA 4.833 4.833 4.802 0.031 RESID 3 (H): CA 50.518 50.518 52.944 -2.426 RESID 3 (H): CB 26.412 26.412 29.670 -3.258 RESID 3 (H): H 8.079 8.079 7.758 0.321 RESID 4 (P): HA 2.016 2.016 3.932 -1.916 RESID 4 (P): CA 59.967 59.967 63.048 -3.082 RESID 4 (P): CB 29.938 29.938 31.682 -1.744 RESID 5 (T): N 113.236 113.236 112.705 0.531 RESID 5 (T): HA 4.430 4.430 4.511 -0.081 RESID 5 (T): CA 56.748 56.748 59.649 -2.901 RESID 5 (T): CB 69.859 69.859 72.042 -2.183 RESID 5 (T): H 6.242 6.242 7.338 -1.096 RESID 6 (E): N 114.417 114.417 119.661 -5.244 RESID 6 (E): HA 4.175 4.175 4.229 -0.054 RESID 6 (E): CA 55.424 55.424 57.448 -2.024 RESID 6 (E): CB 26.129 26.129 29.334 -3.205 RESID 6 (E): H 10.185 10.185 8.769 1.416 RESID 7 (V): N 119.290 119.290 120.833 -1.543 RESID 7 (V): HA 5.038 5.038 4.375 0.663 RESID 7 (V): CA 58.276 58.276 61.001 -2.725 RESID 7 (V): CB 30.522 30.522 31.616 -1.093 RESID 7 (V): H 8.270 8.270 7.224 1.046 RESID 8 (L): N 130.138 130.138 127.665 2.473 RESID 8 (L): HA 4.641 4.641 4.456 0.185 RESID 8 (L): CA 49.788 49.788 54.605 -4.817 RESID 8 (L): CB 43.885 43.885 43.755 0.129 RESID 8 (L): H 9.316 9.316 9.066 0.250 RESID 9 (C): N 123.769 123.769 126.637 -2.868 RESID 9 (C): HA 5.039 5.039 4.712 0.327 RESID 9 (C): CA 53.248 53.248 57.448 -4.200 RESID 9 (C): CB 26.228 26.228 28.598 -2.370 RESID 9 (C): H 8.902 8.902 9.015 -0.113 RESID 10 (L): N 127.313 127.313 129.257 -1.944 RESID 10 (L): HA 4.584 4.584 5.137 -0.553 RESID 10 (L): CA 51.368 51.368 53.160 -1.792 RESID 10 (L): CB 40.709 40.709 42.252 -1.543 RESID 10 (L): H 9.203 9.203 8.930 0.273 RESID 11 (M): N 124.158 124.158 122.951 1.207 RESID 11 (M): HA 4.481 4.481 4.596 -0.115 RESID 11 (M): CA 52.655 52.655 56.196 -3.541 RESID 11 (M): CB 33.156 33.156 34.025 -0.869 RESID 11 (M): H 9.161 9.161 8.336 0.825 RESID 12 (N): N 114.067 114.067 113.144 0.923 RESID 12 (N): HA 4.281 4.281 4.277 0.004 RESID 12 (N): CA 51.685 51.685 54.969 -3.284 RESID 12 (N): CB 35.314 35.314 36.369 -1.055 RESID 12 (N): H 8.842 8.842 8.853 -0.011 RESID 13 (M): N 118.202 118.202 118.242 -0.040 RESID 13 (M): HA 3.952 3.952 4.170 -0.218 RESID 13 (M): CA 55.132 55.132 59.405 -4.273 RESID 13 (M): CB 31.944 31.944 33.641 -1.696 RESID 13 (M): H 8.519 8.519 7.441 1.078 RESID 14 (V): N 110.436 110.436 110.094 0.342 RESID 14 (V): HA 4.452 4.452 5.262 -0.810 RESID 14 (V): CA 55.821 55.821 58.818 -2.997 RESID 14 (V): CB 32.754 32.754 34.953 -2.199 RESID 14 (V): H 6.949 6.949 7.355 -0.406 RESID 15 (L): N 123.248 123.248 120.088 3.160 RESID 15 (L): HA 4.779 4.779 4.820 -0.041 RESID 15 (L): CA 48.881 48.881 51.806 -2.925 RESID 15 (L): CB 39.500 39.500 41.677 -2.177 RESID 15 (L): H 8.346 8.346 8.578 -0.232 RESID 16 (P): HA 3.883 3.883 4.455 -0.572 RESID 16 (P): CA 56.106 56.106 64.023 -7.918 RESID 16 (P): CB 29.513 29.513 31.778 -2.265 RESID 17 (E): N 119.496 119.496 115.324 4.172 RESID 17 (E): HA 4.111 4.111 4.528 -0.417 RESID 17 (E): CA 54.495 54.495 56.152 -1.657 RESID 17 (E): CB 26.888 26.888 28.997 -2.109 RESID 17 (E): H 7.754 7.754 8.598 -0.844 RESID 18 (E): N 112.697 112.697 118.098 -5.401 RESID 18 (E): HA 3.978 3.978 4.553 -0.575 RESID 18 (E): CA 56.285 56.285 55.875 0.410 RESID 18 (E): CB 26.076 26.076 30.243 -4.167 RESID 18 (E): H 8.975 8.975 7.697 1.278 RESID 19 (L): N 113.096 113.096 120.317 -7.221 RESID 19 (L): HA 4.419 4.419 4.742 -0.323 RESID 19 (L): CA 50.949 50.949 54.563 -3.615 RESID 19 (L): CB 40.343 40.343 42.587 -2.244 RESID 19 (L): H 7.266 7.266 8.093 -0.827 RESID 20 (L): N 119.130 119.130 118.942 0.188 RESID 20 (L): HA 4.038 4.038 4.567 -0.529 RESID 20 (L): CA 54.002 54.002 54.675 -0.673 RESID 20 (L): CB 40.266 40.266 41.782 -1.516 RESID 20 (L): H 7.102 7.102 8.023 -0.921 RESID 21 (D): N 120.713 120.713 120.890 -0.177 RESID 21 (D): HA 4.607 4.607 4.908 -0.301 RESID 21 (D): CA 50.806 50.806 53.845 -3.039 RESID 21 (D): CB 40.567 40.567 42.911 -2.344 RESID 21 (D): H 8.071 8.071 7.969 0.102 RESID 22 (D): N 126.353 126.353 124.183 2.170 RESID 22 (D): HA 4.242 4.242 4.477 -0.235 RESID 22 (D): CA 55.650 55.650 56.456 -0.806 RESID 22 (D): CB 38.083 38.083 41.266 -3.183 RESID 22 (D): H 8.835 8.835 8.870 -0.035 RESID 23 (E): N 119.623 119.623 119.679 -0.056 RESID 23 (E): HA 4.066 4.066 4.071 -0.005 RESID 23 (E): CA 56.840 56.840 59.012 -2.172 RESID 23 (E): CB 26.412 26.412 29.571 -3.159 RESID 23 (E): H 8.177 8.177 8.447 -0.270 RESID 24 (E): N 121.959 121.959 119.930 2.029 RESID 24 (E): HA 3.996 3.996 4.082 -0.086 RESID 24 (E): CA 56.361 56.361 58.983 -2.622 RESID 24 (E): CB 26.457 26.457 29.248 -2.791 RESID 24 (E): H 8.218 8.218 8.428 -0.210 RESID 25 (Y): N 119.522 119.522 120.656 -1.134 RESID 25 (Y): HA 3.951 3.951 4.064 -0.113 RESID 25 (Y): CA 59.647 59.647 62.052 -2.405 RESID 25 (Y): CB 36.005 36.005 38.509 -2.504 RESID 25 (Y): H 8.694 8.694 7.878 0.816 RESID 26 (E): N 116.410 116.410 117.266 -0.856 RESID 26 (E): HA 3.702 3.702 4.130 -0.428 RESID 26 (E): CA 56.329 56.329 59.303 -2.974 RESID 26 (E): CB 26.178 26.178 29.274 -3.096 RESID 26 (E): H 7.852 7.852 7.822 0.030 RESID 27 (E): N 118.895 118.895 120.083 -1.188 RESID 27 (E): HA 3.921 3.921 4.063 -0.142 RESID 27 (E): CA 56.445 56.445 59.057 -2.612 RESID 27 (E): CB 26.240 26.240 29.264 -3.023 RESID 27 (E): H 7.555 7.555 7.557 -0.002 RESID 28 (I): N 121.720 121.720 119.981 1.739 RESID 28 (I): HA 3.642 3.642 3.665 -0.023 RESID 28 (I): CA 62.355 62.355 65.119 -2.764 RESID 28 (I): CB 35.066 35.066 37.769 -2.703 RESID 28 (I): H 7.918 7.918 8.081 -0.163 RESID 29 (V): N 119.336 119.336 120.193 -0.857 RESID 29 (V): HA 3.035 3.035 3.397 -0.362 RESID 29 (V): CA 64.607 64.607 67.440 -2.833 RESID 29 (V): CB 29.064 29.064 31.212 -2.148 RESID 29 (V): H 7.832 7.832 7.991 -0.159 RESID 30 (E): N 116.291 116.291 118.624 -2.333 RESID 30 (E): HA 3.877 3.877 4.009 -0.132 RESID 30 (E): CA 56.061 56.061 59.363 -3.302 RESID 30 (E): CB 26.111 26.111 29.337 -3.226 RESID 30 (E): H 7.405 7.405 7.931 -0.526 RESID 31 (D): N 120.811 120.811 120.757 0.054 RESID 31 (D): HA 4.374 4.374 4.417 -0.043 RESID 31 (D): CA 54.532 54.532 57.088 -2.556 RESID 31 (D): CB 37.285 37.285 40.948 -3.663 RESID 31 (D): H 8.471 8.471 8.240 0.231 RESID 32 (V): N 121.006 121.006 120.288 0.718 RESID 32 (V): HA 3.411 3.411 3.516 -0.105 RESID 32 (V): CA 64.215 64.215 65.802 -1.587 RESID 32 (V): CB 28.545 28.545 31.688 -3.143 RESID 32 (V): H 8.655 8.655 8.149 0.506 RESID 33 (R): N 122.143 122.143 119.833 2.310 RESID 33 (R): HA 3.493 3.493 3.936 -0.443 RESID 33 (R): CA 58.431 58.431 59.526 -1.095 RESID 33 (R): CB 27.232 27.232 29.757 -2.525 RESID 33 (R): H 8.507 8.507 8.120 0.387 RESID 34 (D): N 120.971 120.971 117.375 3.596 RESID 34 (D): HA 4.256 4.256 4.427 -0.171 RESID 34 (D): CA 55.100 55.100 57.446 -2.346 RESID 34 (D): CB 38.076 38.076 40.746 -2.670 RESID 34 (D): H 8.633 8.633 7.603 1.030 RESID 35 (E): N 119.918 119.918 119.683 0.235 RESID 35 (E): HA 4.064 4.064 3.986 0.078 RESID 35 (E): CA 56.431 56.431 59.185 -2.754 RESID 35 (E): CB 26.860 26.860 29.072 -2.212 RESID 35 (E): H 8.184 8.184 7.890 0.294 RESID 36 (C): N 114.288 114.288 116.518 -2.230 RESID 36 (C): HA 4.374 4.374 4.729 -0.355 RESID 36 (C): CA 62.543 62.543 60.222 2.321 RESID 36 (C): CB 24.910 24.910 27.784 -2.874 RESID 36 (C): H 8.584 8.584 8.054 0.530 RESID 37 (S): N 114.987 114.987 118.100 -3.113 RESID 37 (S): HA 5.135 5.135 4.181 0.954 RESID 37 (S): CA 58.124 58.124 61.401 -3.277 RESID 37 (S): CB 60.481 60.481 62.808 -2.327 RESID 37 (S): H 8.164 8.164 8.419 -0.255 RESID 38 (K): N 119.574 119.574 119.480 0.094 RESID 38 (K): HA 3.804 3.804 3.980 -0.176 RESID 38 (K): CA 55.490 55.490 57.993 -2.503 RESID 38 (K): CB 29.371 29.371 32.438 -3.067 RESID 38 (K): H 7.111 7.111 7.519 -0.408 RESID 39 (Y): N 116.372 116.372 118.805 -2.433 RESID 39 (Y): HA 4.304 4.304 4.671 -0.367 RESID 39 (Y): CA 55.924 55.924 57.384 -1.460 RESID 39 (Y): CB 37.122 37.122 37.816 -0.694 RESID 39 (Y): H 7.576 7.576 7.768 -0.192 RESID 40 (G): N 103.718 103.718 110.285 -6.567 RESID 40 (G): CA 42.186 42.186 45.083 -2.897 RESID 40 (G): H 7.380 7.380 7.911 -0.531 RESID 41 (L): N 118.877 118.877 123.991 -5.114 RESID 41 (L): HA 4.332 4.332 4.805 -0.473 RESID 41 (L): CA 53.070 53.070 54.356 -1.286 RESID 41 (L): CB 39.959 39.959 44.364 -4.404 RESID 41 (L): H 8.260 8.260 8.690 -0.430 RESID 42 (V): N 127.032 127.032 126.759 0.273 RESID 42 (V): HA 3.507 3.507 3.527 -0.020 RESID 42 (V): CA 59.948 59.948 62.928 -2.980 RESID 42 (V): CB 30.002 30.002 31.673 -1.671 RESID 42 (V): H 8.598 8.598 8.602 -0.004 RESID 43 (K): N 130.977 130.977 128.328 2.649 RESID 43 (K): HA 4.126 4.126 4.135 -0.009 RESID 43 (K): CA 55.022 55.022 58.082 -3.060 RESID 43 (K): CB 32.093 32.093 33.421 -1.328 RESID 43 (K): H 9.307 9.307 8.721 0.586 RESID 44 (S): N 110.453 110.453 109.402 1.051 RESID 44 (S): HA 4.492 4.492 4.570 -0.078 RESID 44 (S): CA 55.890 55.890 58.224 -2.334 RESID 44 (S): CB 62.940 62.940 64.908 -1.968 RESID 44 (S): H 7.938 7.938 7.427 0.511 RESID 45 (I): N 118.542 118.542 123.115 -4.573 RESID 45 (I): HA 5.050 5.050 4.840 0.210 RESID 45 (I): CA 57.531 57.531 60.336 -2.805 RESID 45 (I): CB 40.320 40.320 40.289 0.031 RESID 45 (I): H 8.136 8.136 8.618 -0.482 RESID 46 (E): N 125.456 125.456 128.037 -2.581 RESID 46 (E): HA 4.700 4.700 4.560 0.140 RESID 46 (E): CA 52.467 52.467 55.510 -3.043 RESID 46 (E): CB 30.763 30.763 30.793 -0.030 RESID 46 (E): H 9.364 9.364 9.309 0.055 RESID 47 (I): N 122.471 122.471 125.861 -3.390 RESID 47 (I): HA 4.705 4.705 4.724 -0.019 RESID 47 (I): CA 56.335 56.335 58.607 -2.272 RESID 47 (I): CB 36.788 36.788 38.090 -1.302 RESID 47 (I): H 8.672 8.672 8.258 0.414 RESID 48 (P): CB 29.876 29.876 31.552 -1.676 RESID 49 (R): N 120.907 120.907 113.606 7.301 RESID 49 (R): HA 4.707 4.707 4.025 0.682 RESID 49 (R): CB 29.928 29.928 27.671 2.257 RESID 49 (R): H 7.944 7.944 8.033 -0.089 RESID 50 (P): HA 4.392 4.392 4.419 -0.027 RESID 50 (P): CA 60.628 60.628 62.596 -1.968 RESID 50 (P): CB 29.626 29.626 32.482 -2.856 RESID 51 (V): N 121.425 121.425 119.815 1.610 RESID 51 (V): HA 3.987 3.987 4.335 -0.348 RESID 51 (V): CA 58.857 58.857 60.864 -2.007 RESID 51 (V): CB 32.238 32.238 33.501 -1.263 RESID 51 (V): H 7.992 7.992 7.971 0.021 RESID 52 (D): N 127.160 127.160 129.413 -2.253 RESID 52 (D): HA 4.237 4.237 4.259 -0.022 RESID 52 (D): CA 53.288 53.288 55.143 -1.855 RESID 52 (D): CB 37.950 37.950 40.479 -2.529 RESID 52 (D): H 8.746 8.746 9.063 -0.317 RESID 53 (G): N 108.483 108.483 103.785 4.698 RESID 53 (G): CA 42.974 42.974 44.990 -2.016 RESID 53 (G): H 8.589 8.589 8.353 0.236 RESID 54 (V): N 120.874 120.874 121.937 -1.063 RESID 54 (V): HA 4.159 4.159 4.220 -0.061 RESID 54 (V): CA 58.489 58.489 61.559 -3.070 RESID 54 (V): CB 32.033 32.033 33.028 -0.995 RESID 54 (V): H 7.804 7.804 7.720 0.084 RESID 55 (E): N 126.140 126.140 125.579 0.561 RESID 55 (E): HA 4.173 4.173 4.257 -0.084 RESID 55 (E): CA 53.696 53.696 56.561 -2.865 RESID 55 (E): CB 26.760 26.760 30.243 -3.483 RESID 55 (E): H 8.578 8.578 8.609 -0.031 RESID 56 (V): N 124.648 124.648 117.533 7.115 RESID 56 (V): HA 4.355 4.355 4.573 -0.218 RESID 56 (V): CA 57.070 57.070 57.746 -0.676 RESID 56 (V): CB 29.806 29.806 33.849 -4.043 RESID 56 (V): H 7.661 7.661 8.016 -0.355 RESID 57 (P): HA 4.117 4.117 4.529 -0.412 RESID 57 (P): CA 61.241 61.241 63.889 -2.648 RESID 57 (P): CB 29.245 29.245 32.158 -2.913 RESID 58 (G): N 109.755 109.755 111.588 -1.833 RESID 58 (G): CA 42.847 42.847 44.813 -1.966 RESID 58 (G): H 8.577 8.577 8.564 0.013 RESID 59 (C): N 118.400 118.400 122.544 -4.144 RESID 59 (C): HA 4.055 4.055 4.388 -0.333 RESID 59 (C): CA 59.324 59.324 61.197 -1.873 RESID 59 (C): CB 24.178 24.178 27.861 -3.683 RESID 59 (C): H 7.631 7.631 7.792 -0.161 RESID 60 (G): N 119.002 119.002 116.253 2.749 RESID 60 (G): CA 42.139 42.139 45.590 -3.451 RESID 60 (G): H 10.447 10.447 8.768 1.679 RESID 61 (K): N 122.250 122.250 121.066 1.184 RESID 61 (K): HA 4.331 4.331 4.422 -0.091 RESID 61 (K): CA 52.944 52.944 55.387 -2.443 RESID 61 (K): CB 33.173 33.173 32.614 0.559 RESID 61 (K): H 8.233 8.233 7.371 0.862 RESID 62 (I): N 118.312 118.312 123.585 -5.273 RESID 62 (I): HA 4.296 4.296 4.758 -0.462 RESID 62 (I): CA 57.386 57.386 59.026 -1.640 RESID 62 (I): CB 39.003 39.003 40.225 -1.222 RESID 62 (I): H 7.272 7.272 8.344 -1.072 RESID 63 (F): N 125.445 125.445 123.915 1.530 RESID 63 (F): HA 5.300 5.300 5.495 -0.195 RESID 63 (F): CA 53.494 53.494 56.264 -2.770 RESID 63 (F): CB 39.791 39.791 42.408 -2.617 RESID 63 (F): H 8.876 8.876 8.771 0.105 RESID 64 (V): N 122.504 122.504 123.094 -0.590 RESID 64 (V): HA 4.320 4.320 4.980 -0.660 RESID 64 (V): CA 58.528 58.528 59.646 -1.118 RESID 64 (V): CB 32.571 32.571 34.939 -2.368 RESID 64 (V): H 9.161 9.161 9.234 -0.073 RESID 65 (E): N 127.687 127.687 128.981 -1.294 RESID 65 (E): HA 4.677 4.677 4.755 -0.078 RESID 65 (E): CA 51.445 51.445 54.991 -3.546 RESID 65 (E): CB 28.559 28.559 32.312 -3.753 RESID 65 (E): H 8.601 8.601 8.653 -0.052 RESID 66 (F): N 126.672 126.672 120.916 5.756 RESID 66 (F): HA 5.093 5.093 5.269 -0.176 RESID 66 (F): CA 55.185 55.185 56.624 -1.439 RESID 66 (F): CB 39.141 39.141 43.160 -4.019 RESID 66 (F): H 9.352 9.352 8.102 1.250 RESID 67 (T): N 109.616 109.616 112.838 -3.222 RESID 67 (T): HA 4.248 4.248 4.264 -0.016 RESID 67 (T): CA 60.963 60.963 63.418 -2.455 RESID 67 (T): CB 66.974 66.974 69.358 -2.384 RESID 67 (T): H 9.072 9.072 8.611 0.461 RESID 68 (S): N 111.776 111.776 114.001 -2.225 RESID 68 (S): HA 4.922 4.922 4.703 0.219 RESID 68 (S): CA 53.411 53.411 57.078 -3.667 RESID 68 (S): CB 63.507 63.507 65.742 -2.235 RESID 68 (S): H 7.511 7.511 7.572 -0.061 RESID 69 (V): N 123.476 123.476 121.431 2.045 RESID 69 (V): HA 3.405 3.405 3.848 -0.443 RESID 69 (V): CA 62.588 62.588 65.339 -2.751 RESID 69 (V): CB 28.878 28.878 31.581 -2.703 RESID 69 (V): H 8.854 8.854 9.012 -0.158 RESID 70 (F): N 119.530 119.530 117.397 2.133 RESID 70 (F): HA 4.229 4.229 4.342 -0.113 RESID 70 (F): CA 57.902 57.902 60.938 -3.036 RESID 70 (F): CB 36.263 36.263 39.795 -3.533 RESID 70 (F): H 7.673 7.673 7.461 0.212 RESID 71 (D): N 120.024 120.024 119.881 0.143 RESID 71 (D): HA 4.176 4.176 4.567 -0.391 RESID 71 (D): CA 54.306 54.306 57.473 -3.167 RESID 71 (D): CB 37.867 37.867 41.391 -3.524 RESID 71 (D): H 7.585 7.585 7.662 -0.077 RESID 72 (C): N 119.689 119.689 116.249 3.440 RESID 72 (C): HA 2.796 2.796 3.267 -0.471 RESID 72 (C): CA 57.147 57.147 61.261 -4.114 RESID 72 (C): CB 25.349 25.349 27.325 -1.976 RESID 72 (C): H 7.087 7.087 7.326 -0.239 RESID 73 (Q): N 117.350 117.350 119.176 -1.826 RESID 73 (Q): HA 4.406 4.406 4.176 0.230 RESID 73 (Q): CA 56.361 56.361 58.069 -1.708 RESID 73 (Q): CB 26.883 26.883 28.453 -1.570 RESID 73 (Q): H 8.478 8.478 8.066 0.412 RESID 74 (K): N 119.692 119.692 117.553 2.139 RESID 74 (K): HA 3.774 3.774 4.448 -0.674 RESID 74 (K): CA 56.827 56.827 58.040 -1.213 RESID 74 (K): CB 29.502 29.502 33.337 -3.834 RESID 74 (K): H 7.468 7.468 7.759 -0.291 RESID 75 (A): N 124.287 124.287 123.776 0.511 RESID 75 (A): HA 2.595 2.595 3.409 -0.814 RESID 75 (A): CA 51.696 51.696 55.227 -3.531 RESID 75 (A): CB 17.091 17.091 18.391 -1.300 RESID 75 (A): H 7.549 7.549 7.901 -0.352 RESID 76 (M): N 118.919 118.919 116.639 2.280 RESID 76 (M): HA 3.490 3.490 3.962 -0.472 RESID 76 (M): CA 56.956 56.956 58.219 -1.263 RESID 76 (M): CB 28.966 28.966 31.768 -2.802 RESID 76 (M): H 8.700 8.700 8.265 0.435 RESID 77 (Q): N 118.282 118.282 118.616 -0.334 RESID 77 (Q): HA 3.856 3.856 4.514 -0.658 RESID 77 (Q): CA 55.700 55.700 56.969 -1.269 RESID 77 (Q): CB 25.781 25.781 28.600 -2.819 RESID 77 (Q): H 7.798 7.798 7.558 0.240 RESID 78 (G): N 106.137 106.137 109.442 -3.305 RESID 78 (G): CA 43.748 43.748 46.806 -3.058 RESID 78 (G): H 7.797 7.797 8.101 -0.304 RESID 79 (L): N 118.753 118.753 119.176 -0.423 RESID 79 (L): HA 4.190 4.190 4.645 -0.455 RESID 79 (L): CA 53.263 53.263 52.969 0.294 RESID 79 (L): CB 40.914 40.914 41.912 -0.998 RESID 79 (L): H 8.039 8.039 7.479 0.560 RESID 80 (T): N 114.360 114.360 118.045 -3.685 RESID 80 (T): HA 3.550 3.550 4.065 -0.515 RESID 80 (T): CA 63.539 63.539 65.309 -1.770 RESID 80 (T): CB 66.102 66.102 68.863 -2.761 RESID 80 (T): H 7.177 7.177 7.375 -0.198 RESID 81 (G): N 115.554 115.554 114.842 0.712 RESID 81 (G): CA 42.993 42.993 45.544 -2.551 RESID 81 (G): H 8.680 8.680 8.599 0.081 RESID 82 (R): N 120.945 120.945 120.901 0.044 RESID 82 (R): HA 4.093 4.093 4.240 -0.147 RESID 82 (R): CA 53.446 53.446 56.970 -3.524 RESID 82 (R): CB 28.148 28.148 31.656 -3.508 RESID 82 (R): H 7.520 7.520 7.652 -0.132 RESID 83 (K): N 121.584 121.584 118.443 3.141 RESID 83 (K): HA 5.008 5.008 5.183 -0.175 RESID 83 (K): CA 52.722 52.722 55.478 -2.756 RESID 83 (K): CB 31.590 31.590 34.284 -2.694 RESID 83 (K): H 8.165 8.165 8.699 -0.534 RESID 84 (F): N 125.104 125.104 123.687 1.417 RESID 84 (F): HA 4.437 4.437 4.942 -0.505 RESID 84 (F): CA 54.773 54.773 57.337 -2.564 RESID 84 (F): CB 39.087 39.087 39.698 -0.611 RESID 84 (F): H 8.656 8.656 8.900 -0.244 RESID 85 (A): N 127.849 127.849 121.221 6.628 RESID 85 (A): HA 3.768 3.768 4.180 -0.412 RESID 85 (A): CA 51.048 51.048 53.083 -2.035 RESID 85 (A): CB 14.121 14.121 19.777 -5.657 RESID 85 (A): H 8.831 8.831 7.831 1.000 RESID 86 (N): N 113.065 113.065 116.073 -3.008 RESID 86 (N): HA 4.359 4.359 4.795 -0.436 RESID 86 (N): CA 51.409 51.409 53.865 -2.456 RESID 86 (N): CB 35.722 35.722 40.318 -4.596 RESID 86 (N): H 8.406 8.406 8.644 -0.238 RESID 87 (R): N 121.167 121.167 119.489 1.678 RESID 87 (R): HA 4.521 4.521 4.651 -0.130 RESID 87 (R): CA 52.786 52.786 54.720 -1.934 RESID 87 (R): CB 29.880 29.880 32.108 -2.228 RESID 87 (R): H 8.250 8.250 8.187 0.063 RESID 88 (V): N 121.437 121.437 122.113 -0.676 RESID 88 (V): HA 4.274 4.274 4.258 0.016 RESID 88 (V): CA 59.281 59.281 62.354 -3.073 RESID 88 (V): CB 30.290 30.290 31.298 -1.008 RESID 88 (V): H 8.279 8.279 8.397 -0.118 RESID 89 (V): N 127.754 127.754 128.577 -0.823 RESID 89 (V): HA 4.112 4.112 4.230 -0.118 RESID 89 (V): CA 61.131 61.131 62.921 -1.790 RESID 89 (V): CB 30.108 30.108 32.673 -2.565 RESID 89 (V): H 8.601 8.601 8.745 -0.144 RESID 90 (V): N 127.874 127.874 122.432 5.442 RESID 90 (V): HA 4.321 4.321 4.305 0.016 RESID 90 (V): CA 58.489 58.489 60.773 -2.284 RESID 90 (V): CB 32.346 32.346 35.052 -2.706 RESID 90 (V): H 7.866 7.866 7.770 0.096 RESID 91 (T): N 114.187 114.187 115.632 -1.445 RESID 91 (T): HA 5.528 5.528 5.060 0.468 RESID 91 (T): CA 56.193 56.193 60.020 -3.827 RESID 91 (T): CB 69.553 69.553 70.662 -1.109 RESID 91 (T): H 8.119 8.119 8.235 -0.116 RESID 92 (K): N 116.111 116.111 123.600 -7.489 RESID 92 (K): HA 4.346 4.346 4.453 -0.107 RESID 92 (K): CA 52.654 52.654 55.197 -2.543 RESID 92 (K): CB 33.887 33.887 37.300 -3.413 RESID 92 (K): H 8.199 8.199 8.709 -0.510 RESID 93 (Y): N 121.017 121.017 120.583 0.434 RESID 93 (Y): HA 4.960 4.960 4.354 0.606 RESID 93 (Y): CA 56.410 56.410 59.333 -2.922 RESID 93 (Y): CB 36.540 36.540 38.537 -1.997 RESID 93 (Y): H 8.450 8.450 8.336 0.114 RESID 94 (C): N 119.566 119.566 122.420 -2.854 RESID 94 (C): HA 4.812 4.812 4.794 0.018 RESID 94 (C): CA 54.001 54.001 57.455 -3.454 RESID 94 (C): CB 27.586 27.586 31.019 -3.433 RESID 94 (C): H 8.614 8.614 8.615 -0.001 RESID 95 (D): N 128.707 128.707 119.655 9.052 RESID 95 (D): HA 4.837 4.837 4.848 -0.011 RESID 95 (D): CA 50.010 50.010 52.591 -2.581 RESID 95 (D): CB 39.716 39.716 43.081 -3.365 RESID 95 (D): H 8.969 8.969 8.478 0.491 RESID 96 (P): CB 29.735 29.735 32.361 -2.626 RESID 97 (D): N 118.102 118.102 119.493 -1.391 RESID 97 (D): HA 4.429 4.429 4.481 -0.052 RESID 97 (D): CA 55.041 55.041 57.213 -2.172 RESID 97 (D): CB 37.759 37.759 40.550 -2.791 RESID 97 (D): H 8.189 8.189 8.650 -0.461 RESID 98 (S): N 116.394 116.394 114.792 1.602 RESID 98 (S): HA 3.961 3.961 4.154 -0.193 RESID 98 (S): CA 59.519 59.519 60.919 -1.400 RESID 98 (S): H 7.792 7.792 8.246 -0.454 RESID 99 (Y): N 121.890 121.890 124.109 -2.219 RESID 99 (Y): HA 3.742 3.742 3.963 -0.221 RESID 99 (Y): CA 58.797 58.797 61.127 -2.330 RESID 99 (Y): CB 36.175 36.175 38.346 -2.171 RESID 99 (Y): H 7.625 7.625 7.337 0.288 RESID 100 (H): N 118.065 118.065 115.382 2.683 RESID 100 (H): HA 4.130 4.130 4.423 -0.293 RESID 100 (H): CA 55.608 55.608 58.458 -2.850 RESID 100 (H): CB 25.794 25.794 29.779 -3.985 RESID 100 (H): H 8.425 8.425 7.795 0.630 RESID 101 (R): N 116.756 116.756 118.155 -1.399 RESID 101 (R): HA 4.101 4.101 4.557 -0.456 RESID 101 (R): CA 53.641 53.641 54.432 -0.791 RESID 101 (R): CB 28.109 28.109 32.574 -4.465 RESID 101 (R): H 7.406 7.406 7.526 -0.120 RESID 102 (R): N 115.254 115.254 120.099 -4.845 RESID 102 (R): HA 2.300 2.300 3.956 -1.656 RESID 102 (R): CA 53.586 53.586 55.002 -1.416 RESID 102 (R): CB 25.084 25.084 29.483 -4.399 RESID 102 (R): H 7.297 7.297 8.473 -1.176 RESID 103 (D): N 119.588 119.588 119.395 0.193 RESID 103 (D): HA 4.346 4.346 4.524 -0.178 RESID 103 (D): CA 49.581 49.581 53.639 -4.058 RESID 103 (D): CB 37.749 37.749 40.697 -2.948 RESID 103 (D): H 7.467 7.467 7.702 -0.235 RESID 104 (F): N 120.438 120.438 119.129 1.309 RESID 104 (F): HA 4.340 4.340 4.574 -0.234 RESID 104 (F): CA 52.701 52.701 58.383 -5.681 RESID 104 (F): CB 36.842 36.842 39.237 -2.395 RESID 104 (F): H 7.138 7.138 7.095 0.043 N HA C CA CB H RESID 3 (H): 1.932 0.031 ----- -2.426 -3.258 0.321 RESID 4 (P): ----- -1.916 ----- -3.082 -1.744 ----- RESID 5 (T): 0.531 -0.081 ----- -2.901 -2.183 -1.096 RESID 6 (E): -5.244 -0.054 ----- -2.024 -3.205 1.416 RESID 7 (V): -1.543 0.663 ----- -2.725 -1.093 1.046 RESID 8 (L): 2.473 0.185 ----- -4.817 0.129 0.250 RESID 9 (C): -2.868 0.327 ----- -4.200 -2.370 -0.113 RESID 10 (L): -1.944 -0.553 ----- -1.792 -1.543 0.273 RESID 11 (M): 1.207 -0.115 ----- -3.541 -0.869 0.825 RESID 12 (N): 0.923 0.004 ----- -3.284 -1.055 -0.011 RESID 13 (M): -0.040 -0.218 ----- -4.273 -1.696 1.078 RESID 14 (V): 0.342 -0.810 ----- -2.997 -2.199 -0.406 RESID 15 (L): 3.160 -0.041 ----- -2.925 -2.177 -0.232 RESID 16 (P): ----- -0.572 ----- -7.918 -2.265 ----- RESID 17 (E): 4.172 -0.417 ----- -1.657 -2.109 -0.844 RESID 18 (E): -5.401 -0.575 ----- 0.410 -4.167 1.278 RESID 19 (L): -7.221 -0.323 ----- -3.615 -2.244 -0.827 RESID 20 (L): 0.188 -0.529 ----- -0.673 -1.516 -0.921 RESID 21 (D): -0.177 -0.301 ----- -3.039 -2.344 0.102 RESID 22 (D): 2.170 -0.235 ----- -0.806 -3.183 -0.035 RESID 23 (E): -0.056 -0.005 ----- -2.172 -3.159 -0.270 RESID 24 (E): 2.029 -0.086 ----- -2.622 -2.791 -0.210 RESID 25 (Y): -1.134 -0.113 ----- -2.405 -2.504 0.816 RESID 26 (E): -0.856 -0.428 ----- -2.974 -3.096 0.030 RESID 27 (E): -1.188 -0.142 ----- -2.612 -3.023 -0.002 RESID 28 (I): 1.739 -0.023 ----- -2.764 -2.703 -0.163 RESID 29 (V): -0.857 -0.362 ----- -2.833 -2.148 -0.159 RESID 30 (E): -2.333 -0.132 ----- -3.302 -3.226 -0.526 RESID 31 (D): 0.054 -0.043 ----- -2.556 -3.663 0.231 RESID 32 (V): 0.718 -0.105 ----- -1.587 -3.143 0.506 RESID 33 (R): 2.310 -0.443 ----- -1.095 -2.525 0.387 RESID 34 (D): 3.596 -0.171 ----- -2.346 -2.670 1.030 RESID 35 (E): 0.235 0.078 ----- -2.754 -2.212 0.294 RESID 36 (C): -2.230 -0.355 ----- 2.321 -2.874 0.530 RESID 37 (S): -3.113 0.954 ----- -3.277 -2.327 -0.255 RESID 38 (K): 0.094 -0.176 ----- -2.503 -3.067 -0.408 RESID 39 (Y): -2.433 -0.367 ----- -1.460 -0.694 -0.192 RESID 40 (G): -6.567 ----- ----- -2.897 ----- -0.531 RESID 41 (L): -5.114 -0.473 ----- -1.286 -4.404 -0.430 RESID 42 (V): 0.273 -0.020 ----- -2.980 -1.671 -0.004 RESID 43 (K): 2.649 -0.009 ----- -3.060 -1.328 0.586 RESID 44 (S): 1.051 -0.078 ----- -2.334 -1.968 0.511 RESID 45 (I): -4.573 0.210 ----- -2.805 0.031 -0.482 RESID 46 (E): -2.581 0.140 ----- -3.043 -0.030 0.055 RESID 47 (I): -3.390 -0.019 ----- -2.272 -1.302 0.414 RESID 48 (P): ----- ----- ----- ----- -1.676 ----- RESID 49 (R): 7.301 0.682 ----- ----- 2.257 -0.089 RESID 50 (P): ----- -0.027 ----- -1.968 -2.856 ----- RESID 51 (V): 1.610 -0.348 ----- -2.007 -1.263 0.021 RESID 52 (D): -2.253 -0.022 ----- -1.855 -2.529 -0.317 RESID 53 (G): 4.698 ----- ----- -2.016 ----- 0.236 RESID 54 (V): -1.063 -0.061 ----- -3.070 -0.995 0.084 RESID 55 (E): 0.561 -0.084 ----- -2.865 -3.483 -0.031 RESID 56 (V): 7.115 -0.218 ----- -0.676 -4.043 -0.355 RESID 57 (P): ----- -0.412 ----- -2.648 -2.913 ----- RESID 58 (G): -1.833 ----- ----- -1.966 ----- 0.013 RESID 59 (C): -4.144 -0.333 ----- -1.873 -3.683 -0.161 RESID 60 (G): 2.749 ----- ----- -3.451 ----- 1.679 RESID 61 (K): 1.184 -0.091 ----- -2.443 0.559 0.862 RESID 62 (I): -5.273 -0.462 ----- -1.640 -1.222 -1.072 RESID 63 (F): 1.530 -0.195 ----- -2.770 -2.617 0.105 RESID 64 (V): -0.590 -0.660 ----- -1.118 -2.368 -0.073 RESID 65 (E): -1.294 -0.078 ----- -3.546 -3.753 -0.052 RESID 66 (F): 5.756 -0.176 ----- -1.439 -4.019 1.250 RESID 67 (T): -3.222 -0.016 ----- -2.455 -2.384 0.461 RESID 68 (S): -2.225 0.219 ----- -3.667 -2.235 -0.061 RESID 69 (V): 2.045 -0.443 ----- -2.751 -2.703 -0.158 RESID 70 (F): 2.133 -0.113 ----- -3.036 -3.533 0.212 RESID 71 (D): 0.143 -0.391 ----- -3.167 -3.524 -0.077 RESID 72 (C): 3.440 -0.471 ----- -4.114 -1.976 -0.239 RESID 73 (Q): -1.826 0.230 ----- -1.708 -1.570 0.412 RESID 74 (K): 2.139 -0.674 ----- -1.213 -3.834 -0.291 RESID 75 (A): 0.511 -0.814 ----- -3.531 -1.300 -0.352 RESID 76 (M): 2.280 -0.472 ----- -1.263 -2.802 0.435 RESID 77 (Q): -0.334 -0.658 ----- -1.269 -2.819 0.240 RESID 78 (G): -3.305 ----- ----- -3.058 ----- -0.304 RESID 79 (L): -0.423 -0.455 ----- 0.294 -0.998 0.560 RESID 80 (T): -3.685 -0.515 ----- -1.770 -2.761 -0.198 RESID 81 (G): 0.712 ----- ----- -2.551 ----- 0.081 RESID 82 (R): 0.044 -0.147 ----- -3.524 -3.508 -0.132 RESID 83 (K): 3.141 -0.175 ----- -2.756 -2.694 -0.534 RESID 84 (F): 1.417 -0.505 ----- -2.564 -0.611 -0.244 RESID 85 (A): 6.628 -0.412 ----- -2.035 -5.657 1.000 RESID 86 (N): -3.008 -0.436 ----- -2.456 -4.596 -0.238 RESID 87 (R): 1.678 -0.130 ----- -1.934 -2.228 0.063 RESID 88 (V): -0.676 0.016 ----- -3.073 -1.008 -0.118 RESID 89 (V): -0.823 -0.118 ----- -1.790 -2.565 -0.144 RESID 90 (V): 5.442 0.016 ----- -2.284 -2.706 0.096 RESID 91 (T): -1.445 0.468 ----- -3.827 -1.109 -0.116 RESID 92 (K): -7.489 -0.107 ----- -2.543 -3.413 -0.510 RESID 93 (Y): 0.434 0.606 ----- -2.922 -1.997 0.114 RESID 94 (C): -2.854 0.018 ----- -3.454 -3.433 -0.001 RESID 95 (D): 9.052 -0.011 ----- -2.581 -3.365 0.491 RESID 96 (P): ----- ----- ----- ----- -2.626 ----- RESID 97 (D): -1.391 -0.052 ----- -2.172 -2.791 -0.461 RESID 98 (S): 1.602 -0.193 ----- -1.400 ----- -0.454 RESID 99 (Y): -2.219 -0.221 ----- -2.330 -2.171 0.288 RESID 100 (H): 2.683 -0.293 ----- -2.850 -3.985 0.630 RESID 101 (R): -1.399 -0.456 ----- -0.791 -4.465 -0.120 RESID 102 (R): -4.845 -1.656 ----- -1.416 -4.399 -1.176 RESID 103 (D): 0.193 -0.178 ----- -4.058 -2.948 -0.235 RESID 104 (F): 1.309 -0.234 ----- -5.681 -2.395 0.043 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 96 Average Difference: 0.074 +/- 3.138 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 94 Average Difference: 0.202 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.778 ppm Count: 100 Average Difference: 2.498 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 2.703 ppm Count: 95 Average Difference: 2.414 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 96 Average Difference: -0.051 +/- 0.537 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.635 -2.178 RESID 3 (H): N 118.891 118.891 118.225 0.666 RESID 3 (H): HA 4.833 4.833 4.713 0.120 RESID 3 (H): CA 50.518 50.518 54.329 -3.811 RESID 3 (H): CB 26.412 26.412 29.514 -3.102 RESID 3 (H): H 8.079 8.079 8.315 -0.236 RESID 4 (P): HA 2.016 2.016 3.500 -1.484 RESID 4 (P): CA 59.967 59.967 62.611 -2.644 RESID 4 (P): CB 29.938 29.938 32.047 -2.109 RESID 5 (T): N 113.236 113.236 114.097 -0.861 RESID 5 (T): HA 4.430 4.430 4.596 -0.166 RESID 5 (T): CA 56.748 56.748 59.484 -2.736 RESID 5 (T): CB 69.859 69.859 71.667 -1.808 RESID 5 (T): H 6.242 6.242 7.538 -1.296 RESID 6 (E): N 114.417 114.417 117.414 -2.997 RESID 6 (E): HA 4.175 4.175 4.169 0.006 RESID 6 (E): CA 55.424 55.424 57.575 -2.151 RESID 6 (E): CB 26.129 26.129 29.158 -3.029 RESID 6 (E): H 10.185 10.185 8.788 1.397 RESID 7 (V): N 119.290 119.290 116.104 3.186 RESID 7 (V): HA 5.038 5.038 4.577 0.461 RESID 7 (V): CA 58.276 58.276 61.080 -2.804 RESID 7 (V): CB 30.522 30.522 33.836 -3.314 RESID 7 (V): H 8.270 8.270 7.087 1.183 RESID 8 (L): N 130.138 130.138 118.879 11.259 RESID 8 (L): HA 4.641 4.641 4.994 -0.353 RESID 8 (L): CA 49.788 49.788 53.946 -4.158 RESID 8 (L): CB 43.885 43.885 47.278 -3.393 RESID 8 (L): H 9.316 9.316 8.689 0.627 RESID 9 (C): N 123.769 123.769 121.027 2.742 RESID 9 (C): HA 5.039 5.039 5.197 -0.158 RESID 9 (C): CA 53.248 53.248 56.199 -2.951 RESID 9 (C): CB 26.228 26.228 30.124 -3.896 RESID 9 (C): H 8.902 8.902 9.013 -0.111 RESID 10 (L): N 127.313 127.313 129.337 -2.024 RESID 10 (L): HA 4.584 4.584 4.767 -0.183 RESID 10 (L): CA 51.368 51.368 53.274 -1.906 RESID 10 (L): CB 40.709 40.709 43.181 -2.472 RESID 10 (L): H 9.203 9.203 8.823 0.380 RESID 11 (M): N 124.158 124.158 123.181 0.977 RESID 11 (M): HA 4.481 4.481 4.448 0.033 RESID 11 (M): CA 52.655 52.655 56.299 -3.644 RESID 11 (M): CB 33.156 33.156 34.120 -0.964 RESID 11 (M): H 9.161 9.161 8.910 0.251 RESID 12 (N): N 114.067 114.067 114.016 0.051 RESID 12 (N): HA 4.281 4.281 4.313 -0.032 RESID 12 (N): CA 51.685 51.685 54.623 -2.938 RESID 12 (N): CB 35.314 35.314 36.447 -1.133 RESID 12 (N): H 8.842 8.842 8.681 0.161 RESID 13 (M): N 118.202 118.202 118.313 -0.111 RESID 13 (M): HA 3.952 3.952 4.367 -0.415 RESID 13 (M): CA 55.132 55.132 57.972 -2.840 RESID 13 (M): CB 31.944 31.944 33.760 -1.816 RESID 13 (M): H 8.519 8.519 8.037 0.482 RESID 14 (V): N 110.436 110.436 113.845 -3.409 RESID 14 (V): HA 4.452 4.452 4.754 -0.302 RESID 14 (V): CA 55.821 55.821 59.830 -4.009 RESID 14 (V): CB 32.754 32.754 32.609 0.145 RESID 14 (V): H 6.949 6.949 7.702 -0.753 RESID 15 (L): N 123.248 123.248 123.609 -0.361 RESID 15 (L): HA 4.779 4.779 4.810 -0.031 RESID 15 (L): CA 48.881 48.881 51.665 -2.784 RESID 15 (L): CB 39.500 39.500 41.479 -1.979 RESID 15 (L): H 8.346 8.346 8.862 -0.516 RESID 16 (P): HA 3.883 3.883 4.435 -0.552 RESID 16 (P): CA 56.106 56.106 64.109 -8.004 RESID 16 (P): CB 29.513 29.513 31.887 -2.374 RESID 17 (E): N 119.496 119.496 115.869 3.627 RESID 17 (E): HA 4.111 4.111 4.472 -0.361 RESID 17 (E): CA 54.495 54.495 56.388 -1.893 RESID 17 (E): CB 26.888 26.888 29.374 -2.486 RESID 17 (E): H 7.754 7.754 8.400 -0.646 RESID 18 (E): N 112.697 112.697 118.432 -5.735 RESID 18 (E): HA 3.978 3.978 4.512 -0.534 RESID 18 (E): CA 56.285 56.285 55.884 0.401 RESID 18 (E): CB 26.076 26.076 31.319 -5.243 RESID 18 (E): H 8.975 8.975 7.852 1.123 RESID 19 (L): N 113.096 113.096 123.298 -10.202 RESID 19 (L): HA 4.419 4.419 4.420 -0.001 RESID 19 (L): CA 50.949 50.949 55.482 -4.533 RESID 19 (L): CB 40.343 40.343 40.529 -0.186 RESID 19 (L): H 7.266 7.266 8.077 -0.811 RESID 20 (L): N 119.130 119.130 120.610 -1.480 RESID 20 (L): HA 4.038 4.038 4.590 -0.552 RESID 20 (L): CA 54.002 54.002 54.511 -0.509 RESID 20 (L): CB 40.266 40.266 43.675 -3.409 RESID 20 (L): H 7.102 7.102 7.834 -0.732 RESID 21 (D): N 120.713 120.713 122.403 -1.690 RESID 21 (D): HA 4.607 4.607 4.472 0.135 RESID 21 (D): CA 50.806 50.806 55.457 -4.651 RESID 21 (D): CB 40.567 40.567 40.727 -0.160 RESID 21 (D): H 8.071 8.071 8.025 0.046 RESID 22 (D): N 126.353 126.353 125.187 1.166 RESID 22 (D): HA 4.242 4.242 4.254 -0.012 RESID 22 (D): CA 55.650 55.650 56.295 -0.645 RESID 22 (D): CB 38.083 38.083 41.052 -2.969 RESID 22 (D): H 8.835 8.835 8.472 0.363 RESID 23 (E): N 119.623 119.623 115.592 4.031 RESID 23 (E): HA 4.066 4.066 4.361 -0.295 RESID 23 (E): CA 56.840 56.840 57.169 -0.329 RESID 23 (E): CB 26.412 26.412 29.643 -3.231 RESID 23 (E): H 8.177 8.177 8.045 0.132 RESID 24 (E): N 121.959 121.959 121.872 0.087 RESID 24 (E): HA 3.996 3.996 4.043 -0.047 RESID 24 (E): CA 56.361 56.361 58.745 -2.384 RESID 24 (E): CB 26.457 26.457 29.673 -3.216 RESID 24 (E): H 8.218 8.218 8.142 0.076 RESID 25 (Y): N 119.522 119.522 119.479 0.043 RESID 25 (Y): HA 3.951 3.951 4.062 -0.111 RESID 25 (Y): CA 59.647 59.647 61.728 -2.081 RESID 25 (Y): CB 36.005 36.005 38.540 -2.535 RESID 25 (Y): H 8.694 8.694 8.394 0.300 RESID 26 (E): N 116.410 116.410 117.070 -0.660 RESID 26 (E): HA 3.702 3.702 4.108 -0.406 RESID 26 (E): CA 56.329 56.329 58.950 -2.621 RESID 26 (E): CB 26.178 26.178 29.473 -3.295 RESID 26 (E): H 7.852 7.852 7.808 0.044 RESID 27 (E): N 118.895 118.895 119.904 -1.009 RESID 27 (E): HA 3.921 3.921 4.087 -0.166 RESID 27 (E): CA 56.445 56.445 59.103 -2.658 RESID 27 (E): CB 26.240 26.240 29.337 -3.098 RESID 27 (E): H 7.555 7.555 7.632 -0.077 RESID 28 (I): N 121.720 121.720 119.598 2.122 RESID 28 (I): HA 3.642 3.642 3.693 -0.051 RESID 28 (I): CA 62.355 62.355 64.930 -2.575 RESID 28 (I): CB 35.066 35.066 37.720 -2.654 RESID 28 (I): H 7.918 7.918 7.889 0.029 RESID 29 (V): N 119.336 119.336 119.481 -0.145 RESID 29 (V): HA 3.035 3.035 3.429 -0.394 RESID 29 (V): CA 64.607 64.607 67.312 -2.705 RESID 29 (V): CB 29.064 29.064 31.236 -2.172 RESID 29 (V): H 7.832 7.832 7.686 0.146 RESID 30 (E): N 116.291 116.291 118.994 -2.703 RESID 30 (E): HA 3.877 3.877 3.967 -0.090 RESID 30 (E): CA 56.061 56.061 59.420 -3.360 RESID 30 (E): CB 26.111 26.111 29.177 -3.066 RESID 30 (E): H 7.405 7.405 7.653 -0.248 RESID 31 (D): N 120.811 120.811 120.101 0.710 RESID 31 (D): HA 4.374 4.374 4.396 -0.022 RESID 31 (D): CA 54.532 54.532 57.089 -2.557 RESID 31 (D): CB 37.285 37.285 40.697 -3.412 RESID 31 (D): H 8.471 8.471 7.785 0.686 RESID 32 (V): N 121.006 121.006 119.424 1.582 RESID 32 (V): HA 3.411 3.411 3.535 -0.124 RESID 32 (V): CA 64.215 64.215 65.579 -1.364 RESID 32 (V): CB 28.545 28.545 31.315 -2.770 RESID 32 (V): H 8.655 8.655 7.490 1.165 RESID 33 (R): N 122.143 122.143 120.557 1.586 RESID 33 (R): HA 3.493 3.493 3.932 -0.439 RESID 33 (R): CA 58.431 58.431 59.715 -1.284 RESID 33 (R): CB 27.232 27.232 29.967 -2.735 RESID 33 (R): H 8.507 8.507 8.012 0.495 RESID 34 (D): N 120.971 120.971 118.760 2.211 RESID 34 (D): HA 4.256 4.256 4.359 -0.103 RESID 34 (D): CA 55.100 55.100 57.264 -2.164 RESID 34 (D): CB 38.076 38.076 40.794 -2.718 RESID 34 (D): H 8.633 8.633 8.049 0.584 RESID 35 (E): N 119.918 119.918 119.882 0.036 RESID 35 (E): HA 4.064 4.064 4.049 0.015 RESID 35 (E): CA 56.431 56.431 58.968 -2.537 RESID 35 (E): CB 26.860 26.860 29.276 -2.416 RESID 35 (E): H 8.184 8.184 7.826 0.358 RESID 36 (C): N 114.288 114.288 118.153 -3.865 RESID 36 (C): HA 4.374 4.374 4.543 -0.169 RESID 36 (C): CA 62.543 62.543 61.659 0.884 RESID 36 (C): CB 24.910 24.910 26.686 -1.776 RESID 36 (C): H 8.584 8.584 8.212 0.372 RESID 37 (S): N 114.987 114.987 115.256 -0.269 RESID 37 (S): HA 5.135 5.135 4.627 0.508 RESID 37 (S): CA 58.124 58.124 60.258 -2.134 RESID 37 (S): CB 60.481 60.481 62.597 -2.116 RESID 37 (S): H 8.164 8.164 7.813 0.351 RESID 38 (K): N 119.574 119.574 120.839 -1.265 RESID 38 (K): HA 3.804 3.804 4.133 -0.329 RESID 38 (K): CA 55.490 55.490 58.116 -2.626 RESID 38 (K): CB 29.371 29.371 32.302 -2.931 RESID 38 (K): H 7.111 7.111 7.587 -0.476 RESID 39 (Y): N 116.372 116.372 116.528 -0.156 RESID 39 (Y): HA 4.304 4.304 4.662 -0.358 RESID 39 (Y): CA 55.924 55.924 57.460 -1.536 RESID 39 (Y): CB 37.122 37.122 39.595 -2.473 RESID 39 (Y): H 7.576 7.576 7.776 -0.200 RESID 40 (G): N 103.718 103.718 105.533 -1.815 RESID 40 (G): CA 42.186 42.186 44.989 -2.803 RESID 40 (G): H 7.380 7.380 7.514 -0.134 RESID 41 (L): N 118.877 118.877 122.641 -3.764 RESID 41 (L): HA 4.332 4.332 4.867 -0.535 RESID 41 (L): CA 53.070 53.070 53.713 -0.643 RESID 41 (L): CB 39.959 39.959 43.752 -3.793 RESID 41 (L): H 8.260 8.260 8.600 -0.340 RESID 42 (V): N 127.032 127.032 126.366 0.666 RESID 42 (V): HA 3.507 3.507 3.400 0.107 RESID 42 (V): CA 59.948 59.948 62.668 -2.720 RESID 42 (V): CB 30.002 30.002 32.141 -2.139 RESID 42 (V): H 8.598 8.598 8.447 0.151 RESID 43 (K): N 130.977 130.977 128.573 2.404 RESID 43 (K): HA 4.126 4.126 4.101 0.025 RESID 43 (K): CA 55.022 55.022 58.649 -3.627 RESID 43 (K): CB 32.093 32.093 33.467 -1.374 RESID 43 (K): H 9.307 9.307 8.776 0.531 RESID 44 (S): N 110.453 110.453 107.599 2.854 RESID 44 (S): HA 4.492 4.492 4.638 -0.146 RESID 44 (S): CA 55.890 55.890 57.336 -1.446 RESID 44 (S): CB 62.940 62.940 64.785 -1.845 RESID 44 (S): H 7.938 7.938 7.544 0.394 RESID 45 (I): N 118.542 118.542 119.142 -0.600 RESID 45 (I): HA 5.050 5.050 4.793 0.257 RESID 45 (I): CA 57.531 57.531 60.416 -2.885 RESID 45 (I): CB 40.320 40.320 41.518 -1.198 RESID 45 (I): H 8.136 8.136 8.238 -0.102 RESID 46 (E): N 125.456 125.456 125.609 -0.153 RESID 46 (E): HA 4.700 4.700 4.684 0.016 RESID 46 (E): CA 52.467 52.467 54.981 -2.514 RESID 46 (E): CB 30.763 30.763 32.268 -1.505 RESID 46 (E): H 9.364 9.364 9.152 0.212 RESID 47 (I): N 122.471 122.471 127.551 -5.080 RESID 47 (I): HA 4.705 4.705 4.560 0.145 RESID 47 (I): CA 56.335 56.335 58.213 -1.878 RESID 47 (I): CB 36.788 36.788 38.810 -2.022 RESID 47 (I): H 8.672 8.672 8.645 0.027 RESID 48 (P): CB 29.876 29.876 31.825 -1.949 RESID 49 (R): N 120.907 120.907 123.307 -2.400 RESID 49 (R): HA 4.707 4.707 4.762 -0.055 RESID 49 (R): CB 29.928 29.928 30.165 -0.236 RESID 49 (R): H 7.944 7.944 8.157 -0.213 RESID 50 (P): HA 4.392 4.392 4.474 -0.082 RESID 50 (P): CA 60.628 60.628 62.693 -2.065 RESID 50 (P): CB 29.626 29.626 32.153 -2.527 RESID 51 (V): N 121.425 121.425 121.148 0.277 RESID 51 (V): HA 3.987 3.987 4.140 -0.153 RESID 51 (V): CA 58.857 58.857 60.709 -1.852 RESID 51 (V): CB 32.238 32.238 32.402 -0.164 RESID 51 (V): H 7.992 7.992 8.596 -0.604 RESID 52 (D): N 127.160 127.160 126.098 1.062 RESID 52 (D): HA 4.237 4.237 4.495 -0.258 RESID 52 (D): CA 53.288 53.288 55.250 -1.962 RESID 52 (D): CB 37.950 37.950 39.621 -1.671 RESID 52 (D): H 8.746 8.746 8.518 0.228 RESID 53 (G): N 108.483 108.483 111.945 -3.462 RESID 53 (G): CA 42.974 42.974 45.239 -2.265 RESID 53 (G): H 8.589 8.589 8.289 0.300 RESID 54 (V): N 120.874 120.874 120.533 0.341 RESID 54 (V): HA 4.159 4.159 4.296 -0.137 RESID 54 (V): CA 58.489 58.489 60.623 -2.134 RESID 54 (V): CB 32.033 32.033 34.206 -2.173 RESID 54 (V): H 7.804 7.804 7.012 0.792 RESID 55 (E): N 126.140 126.140 126.549 -0.409 RESID 55 (E): HA 4.173 4.173 4.237 -0.064 RESID 55 (E): CA 53.696 53.696 56.705 -3.009 RESID 55 (E): CB 26.760 26.760 30.039 -3.279 RESID 55 (E): H 8.578 8.578 8.538 0.040 RESID 56 (V): N 124.648 124.648 115.800 8.848 RESID 56 (V): HA 4.355 4.355 4.526 -0.171 RESID 56 (V): CA 57.070 57.070 57.961 -0.890 RESID 56 (V): CB 29.806 29.806 32.382 -2.575 RESID 56 (V): H 7.661 7.661 8.047 -0.386 RESID 57 (P): HA 4.117 4.117 4.466 -0.349 RESID 57 (P): CA 61.241 61.241 63.447 -2.206 RESID 57 (P): CB 29.245 29.245 32.086 -2.841 RESID 58 (G): N 109.755 109.755 110.467 -0.712 RESID 58 (G): CA 42.847 42.847 45.421 -2.574 RESID 58 (G): H 8.577 8.577 8.586 -0.009 RESID 59 (C): N 118.400 118.400 119.342 -0.942 RESID 59 (C): HA 4.055 4.055 4.125 -0.070 RESID 59 (C): CA 59.324 59.324 60.552 -1.228 RESID 59 (C): CB 24.178 24.178 28.392 -4.213 RESID 59 (C): H 7.631 7.631 7.372 0.259 RESID 60 (G): N 119.002 119.002 111.649 7.353 RESID 60 (G): CA 42.139 42.139 45.751 -3.612 RESID 60 (G): H 10.447 10.447 9.019 1.428 RESID 61 (K): N 122.250 122.250 117.380 4.870 RESID 61 (K): HA 4.331 4.331 4.722 -0.391 RESID 61 (K): CA 52.944 52.944 53.746 -0.802 RESID 61 (K): CB 33.173 33.173 35.108 -1.935 RESID 61 (K): H 8.233 8.233 7.148 1.085 RESID 62 (I): N 118.312 118.312 118.274 0.038 RESID 62 (I): HA 4.296 4.296 4.231 0.065 RESID 62 (I): CA 57.386 57.386 59.013 -1.627 RESID 62 (I): CB 39.003 39.003 42.038 -3.035 RESID 62 (I): H 7.272 7.272 7.904 -0.632 RESID 63 (F): N 125.445 125.445 121.647 3.798 RESID 63 (F): HA 5.300 5.300 5.620 -0.320 RESID 63 (F): CA 53.494 53.494 56.173 -2.679 RESID 63 (F): CB 39.791 39.791 42.020 -2.229 RESID 63 (F): H 8.876 8.876 8.786 0.090 RESID 64 (V): N 122.504 122.504 119.695 2.809 RESID 64 (V): HA 4.320 4.320 5.152 -0.832 RESID 64 (V): CA 58.528 58.528 59.874 -1.347 RESID 64 (V): CB 32.571 32.571 36.657 -4.086 RESID 64 (V): H 9.161 9.161 9.218 -0.057 RESID 65 (E): N 127.687 127.687 123.956 3.731 RESID 65 (E): HA 4.677 4.677 4.639 0.038 RESID 65 (E): CA 51.445 51.445 54.180 -2.735 RESID 65 (E): CB 28.559 28.559 33.458 -4.899 RESID 65 (E): H 8.601 8.601 8.455 0.146 RESID 66 (F): N 126.672 126.672 121.995 4.677 RESID 66 (F): HA 5.093 5.093 5.385 -0.292 RESID 66 (F): CA 55.185 55.185 56.468 -1.282 RESID 66 (F): CB 39.141 39.141 42.410 -3.269 RESID 66 (F): H 9.352 9.352 8.805 0.547 RESID 67 (T): N 109.616 109.616 113.029 -3.413 RESID 67 (T): HA 4.248 4.248 4.197 0.051 RESID 67 (T): CA 60.963 60.963 64.081 -3.118 RESID 67 (T): CB 66.974 66.974 69.514 -2.540 RESID 67 (T): H 9.072 9.072 8.880 0.192 RESID 68 (S): N 111.776 111.776 112.522 -0.746 RESID 68 (S): HA 4.922 4.922 4.604 0.318 RESID 68 (S): CA 53.411 53.411 56.232 -2.821 RESID 68 (S): CB 63.507 63.507 64.723 -1.216 RESID 68 (S): H 7.511 7.511 7.516 -0.005 RESID 69 (V): N 123.476 123.476 124.051 -0.575 RESID 69 (V): HA 3.405 3.405 3.768 -0.363 RESID 69 (V): CA 62.588 62.588 65.772 -3.183 RESID 69 (V): CB 28.878 28.878 31.701 -2.824 RESID 69 (V): H 8.854 8.854 8.991 -0.137 RESID 70 (F): N 119.530 119.530 117.531 1.999 RESID 70 (F): HA 4.229 4.229 4.351 -0.122 RESID 70 (F): CA 57.902 57.902 60.364 -2.462 RESID 70 (F): CB 36.263 36.263 38.849 -2.586 RESID 70 (F): H 7.673 7.673 7.644 0.029 RESID 71 (D): N 120.024 120.024 119.471 0.553 RESID 71 (D): HA 4.176 4.176 4.662 -0.486 RESID 71 (D): CA 54.306 54.306 56.235 -1.929 RESID 71 (D): CB 37.867 37.867 41.595 -3.728 RESID 71 (D): H 7.585 7.585 7.993 -0.408 RESID 72 (C): N 119.689 119.689 118.984 0.705 RESID 72 (C): HA 2.796 2.796 2.583 0.213 RESID 72 (C): CA 57.147 57.147 61.209 -4.062 RESID 72 (C): CB 25.349 25.349 25.886 -0.537 RESID 72 (C): H 7.087 7.087 7.611 -0.524 RESID 73 (Q): N 117.350 117.350 118.675 -1.325 RESID 73 (Q): HA 4.406 4.406 4.084 0.322 RESID 73 (Q): CA 56.361 56.361 58.330 -1.969 RESID 73 (Q): CB 26.883 26.883 27.643 -0.760 RESID 73 (Q): H 8.478 8.478 7.741 0.737 RESID 74 (K): N 119.692 119.692 117.760 1.932 RESID 74 (K): HA 3.774 3.774 4.426 -0.652 RESID 74 (K): CA 56.827 56.827 57.751 -0.924 RESID 74 (K): CB 29.502 29.502 32.947 -3.445 RESID 74 (K): H 7.468 7.468 7.762 -0.294 RESID 75 (A): N 124.287 124.287 123.815 0.472 RESID 75 (A): HA 2.595 2.595 3.624 -1.029 RESID 75 (A): CA 51.696 51.696 54.875 -3.179 RESID 75 (A): CB 17.091 17.091 18.186 -1.095 RESID 75 (A): H 7.549 7.549 7.672 -0.123 RESID 76 (M): N 118.919 118.919 117.880 1.039 RESID 76 (M): HA 3.490 3.490 3.899 -0.409 RESID 76 (M): CA 56.956 56.956 58.378 -1.422 RESID 76 (M): CB 28.966 28.966 31.967 -3.001 RESID 76 (M): H 8.700 8.700 8.377 0.323 RESID 77 (Q): N 118.282 118.282 116.093 2.189 RESID 77 (Q): HA 3.856 3.856 4.338 -0.482 RESID 77 (Q): CA 55.700 55.700 57.597 -1.897 RESID 77 (Q): CB 25.781 25.781 29.119 -3.338 RESID 77 (Q): H 7.798 7.798 8.250 -0.452 RESID 78 (G): N 106.137 106.137 108.464 -2.327 RESID 78 (G): CA 43.748 43.748 46.642 -2.894 RESID 78 (G): H 7.797 7.797 7.649 0.148 RESID 79 (L): N 118.753 118.753 117.297 1.456 RESID 79 (L): HA 4.190 4.190 4.588 -0.398 RESID 79 (L): CA 53.263 53.263 53.539 -0.276 RESID 79 (L): CB 40.914 40.914 42.725 -1.811 RESID 79 (L): H 8.039 8.039 7.370 0.669 RESID 80 (T): N 114.360 114.360 115.532 -1.172 RESID 80 (T): HA 3.550 3.550 4.026 -0.476 RESID 80 (T): CA 63.539 63.539 64.960 -1.421 RESID 80 (T): CB 66.102 66.102 69.413 -3.311 RESID 80 (T): H 7.177 7.177 7.585 -0.408 RESID 81 (G): N 115.554 115.554 116.842 -1.288 RESID 81 (G): CA 42.993 42.993 45.371 -2.378 RESID 81 (G): H 8.680 8.680 8.586 0.094 RESID 82 (R): N 120.945 120.945 122.185 -1.240 RESID 82 (R): HA 4.093 4.093 4.331 -0.238 RESID 82 (R): CA 53.446 53.446 56.287 -2.841 RESID 82 (R): CB 28.148 28.148 31.280 -3.132 RESID 82 (R): H 7.520 7.520 7.541 -0.021 RESID 83 (K): N 121.584 121.584 119.518 2.066 RESID 83 (K): HA 5.008 5.008 5.179 -0.171 RESID 83 (K): CA 52.722 52.722 55.649 -2.927 RESID 83 (K): CB 31.590 31.590 33.046 -1.456 RESID 83 (K): H 8.165 8.165 8.589 -0.424 RESID 84 (F): N 125.104 125.104 123.178 1.926 RESID 84 (F): HA 4.437 4.437 4.639 -0.202 RESID 84 (F): CA 54.773 54.773 57.481 -2.708 RESID 84 (F): CB 39.087 39.087 38.443 0.644 RESID 84 (F): H 8.656 8.656 9.011 -0.355 RESID 85 (A): N 127.849 127.849 119.984 7.865 RESID 85 (A): HA 3.768 3.768 4.216 -0.448 RESID 85 (A): CA 51.048 51.048 52.748 -1.700 RESID 85 (A): CB 14.121 14.121 19.610 -5.489 RESID 85 (A): H 8.831 8.831 7.799 1.032 RESID 86 (N): N 113.065 113.065 115.871 -2.806 RESID 86 (N): HA 4.359 4.359 4.756 -0.397 RESID 86 (N): CA 51.409 51.409 53.361 -1.952 RESID 86 (N): CB 35.722 35.722 39.635 -3.913 RESID 86 (N): H 8.406 8.406 8.514 -0.108 RESID 87 (R): N 121.167 121.167 121.335 -0.168 RESID 87 (R): HA 4.521 4.521 4.569 -0.048 RESID 87 (R): CA 52.786 52.786 55.117 -2.331 RESID 87 (R): CB 29.880 29.880 31.796 -1.916 RESID 87 (R): H 8.250 8.250 8.127 0.123 RESID 88 (V): N 121.437 121.437 121.956 -0.519 RESID 88 (V): HA 4.274 4.274 4.338 -0.064 RESID 88 (V): CA 59.281 59.281 61.896 -2.615 RESID 88 (V): CB 30.290 30.290 31.378 -1.088 RESID 88 (V): H 8.279 8.279 8.403 -0.124 RESID 89 (V): N 127.754 127.754 128.064 -0.310 RESID 89 (V): HA 4.112 4.112 4.294 -0.182 RESID 89 (V): CA 61.131 61.131 60.937 0.194 RESID 89 (V): CB 30.108 30.108 32.966 -2.858 RESID 89 (V): H 8.601 8.601 8.819 -0.218 RESID 90 (V): N 127.874 127.874 125.876 1.998 RESID 90 (V): HA 4.321 4.321 4.380 -0.059 RESID 90 (V): CA 58.489 58.489 60.521 -2.032 RESID 90 (V): CB 32.346 32.346 34.450 -2.104 RESID 90 (V): H 7.866 7.866 8.396 -0.530 RESID 91 (T): N 114.187 114.187 120.112 -5.925 RESID 91 (T): HA 5.528 5.528 4.872 0.656 RESID 91 (T): CA 56.193 56.193 60.883 -4.690 RESID 91 (T): CB 69.553 69.553 69.813 -0.260 RESID 91 (T): H 8.119 8.119 8.173 -0.054 RESID 92 (K): N 116.111 116.111 120.452 -4.341 RESID 92 (K): HA 4.346 4.346 4.390 -0.044 RESID 92 (K): CA 52.654 52.654 55.103 -2.449 RESID 92 (K): CB 33.887 33.887 35.853 -1.966 RESID 92 (K): H 8.199 8.199 8.355 -0.156 RESID 93 (Y): N 121.017 121.017 119.668 1.349 RESID 93 (Y): HA 4.960 4.960 4.506 0.454 RESID 93 (Y): CA 56.410 56.410 59.260 -2.850 RESID 93 (Y): CB 36.540 36.540 39.337 -2.797 RESID 93 (Y): H 8.450 8.450 8.338 0.112 RESID 94 (C): N 119.566 119.566 117.874 1.692 RESID 94 (C): HA 4.812 4.812 4.873 -0.061 RESID 94 (C): CA 54.001 54.001 56.890 -2.889 RESID 94 (C): CB 27.586 27.586 30.747 -3.161 RESID 94 (C): H 8.614 8.614 8.782 -0.168 RESID 95 (D): N 128.707 128.707 120.398 8.309 RESID 95 (D): HA 4.837 4.837 5.087 -0.250 RESID 95 (D): CA 50.010 50.010 52.403 -2.393 RESID 95 (D): CB 39.716 39.716 42.779 -3.063 RESID 95 (D): H 8.969 8.969 8.885 0.084 RESID 96 (P): CB 29.735 29.735 32.422 -2.687 RESID 97 (D): N 118.102 118.102 118.267 -0.165 RESID 97 (D): HA 4.429 4.429 4.468 -0.039 RESID 97 (D): CA 55.041 55.041 57.183 -2.142 RESID 97 (D): CB 37.759 37.759 40.454 -2.695 RESID 97 (D): H 8.189 8.189 8.637 -0.448 RESID 98 (S): N 116.394 116.394 113.300 3.094 RESID 98 (S): HA 3.961 3.961 4.246 -0.285 RESID 98 (S): CA 59.519 59.519 60.281 -0.762 RESID 98 (S): H 7.792 7.792 8.289 -0.497 RESID 99 (Y): N 121.890 121.890 123.813 -1.923 RESID 99 (Y): HA 3.742 3.742 4.344 -0.602 RESID 99 (Y): CA 58.797 58.797 61.036 -2.239 RESID 99 (Y): CB 36.175 36.175 38.904 -2.729 RESID 99 (Y): H 7.625 7.625 7.388 0.237 RESID 100 (H): N 118.065 118.065 115.249 2.816 RESID 100 (H): HA 4.130 4.130 4.511 -0.381 RESID 100 (H): CA 55.608 55.608 57.791 -2.183 RESID 100 (H): CB 25.794 25.794 29.925 -4.131 RESID 100 (H): H 8.425 8.425 7.744 0.681 RESID 101 (R): N 116.756 116.756 117.995 -1.239 RESID 101 (R): HA 4.101 4.101 4.658 -0.557 RESID 101 (R): CA 53.641 53.641 54.486 -0.845 RESID 101 (R): CB 28.109 28.109 32.602 -4.493 RESID 101 (R): H 7.406 7.406 7.260 0.146 RESID 102 (R): N 115.254 115.254 119.806 -4.552 RESID 102 (R): HA 2.300 2.300 3.688 -1.388 RESID 102 (R): CA 53.586 53.586 54.731 -1.145 RESID 102 (R): CB 25.084 25.084 29.594 -4.510 RESID 102 (R): H 7.297 7.297 8.273 -0.976 RESID 103 (D): N 119.588 119.588 120.392 -0.804 RESID 103 (D): HA 4.346 4.346 4.485 -0.139 RESID 103 (D): CA 49.581 49.581 53.519 -3.938 RESID 103 (D): CB 37.749 37.749 40.601 -2.852 RESID 103 (D): H 7.467 7.467 6.957 0.510 RESID 104 (F): N 120.438 120.438 118.324 2.114 RESID 104 (F): HA 4.340 4.340 4.275 0.065 RESID 104 (F): CA 52.701 52.701 57.986 -5.285 RESID 104 (F): CB 36.842 36.842 39.331 -2.489 RESID 104 (F): H 7.138 7.138 6.812 0.326 N HA C CA CB H RESID 3 (H): 0.666 0.120 ----- -3.811 -3.102 -0.236 RESID 4 (P): ----- -1.484 ----- -2.644 -2.109 ----- RESID 5 (T): -0.861 -0.166 ----- -2.736 -1.808 -1.296 RESID 6 (E): -2.997 0.006 ----- -2.151 -3.029 1.397 RESID 7 (V): 3.186 0.461 ----- -2.804 -3.314 1.183 RESID 8 (L): 11.259 -0.353 ----- -4.158 -3.393 0.627 RESID 9 (C): 2.742 -0.158 ----- -2.951 -3.896 -0.111 RESID 10 (L): -2.024 -0.183 ----- -1.906 -2.472 0.380 RESID 11 (M): 0.977 0.033 ----- -3.644 -0.964 0.251 RESID 12 (N): 0.051 -0.032 ----- -2.938 -1.133 0.161 RESID 13 (M): -0.111 -0.415 ----- -2.840 -1.816 0.482 RESID 14 (V): -3.409 -0.302 ----- -4.009 0.145 -0.753 RESID 15 (L): -0.361 -0.031 ----- -2.784 -1.979 -0.516 RESID 16 (P): ----- -0.552 ----- -8.004 -2.374 ----- RESID 17 (E): 3.627 -0.361 ----- -1.893 -2.486 -0.646 RESID 18 (E): -5.735 -0.534 ----- 0.401 -5.243 1.123 RESID 19 (L): -10.202 -0.001 ----- -4.533 -0.186 -0.811 RESID 20 (L): -1.480 -0.552 ----- -0.509 -3.409 -0.732 RESID 21 (D): -1.690 0.135 ----- -4.651 -0.160 0.046 RESID 22 (D): 1.166 -0.012 ----- -0.645 -2.969 0.363 RESID 23 (E): 4.031 -0.295 ----- -0.329 -3.231 0.132 RESID 24 (E): 0.087 -0.047 ----- -2.384 -3.216 0.076 RESID 25 (Y): 0.043 -0.111 ----- -2.081 -2.535 0.300 RESID 26 (E): -0.660 -0.406 ----- -2.621 -3.295 0.044 RESID 27 (E): -1.009 -0.166 ----- -2.658 -3.098 -0.077 RESID 28 (I): 2.122 -0.051 ----- -2.575 -2.654 0.029 RESID 29 (V): -0.145 -0.394 ----- -2.705 -2.172 0.146 RESID 30 (E): -2.703 -0.090 ----- -3.360 -3.066 -0.248 RESID 31 (D): 0.710 -0.022 ----- -2.557 -3.412 0.686 RESID 32 (V): 1.582 -0.124 ----- -1.364 -2.770 1.165 RESID 33 (R): 1.586 -0.439 ----- -1.284 -2.735 0.495 RESID 34 (D): 2.211 -0.103 ----- -2.164 -2.718 0.584 RESID 35 (E): 0.036 0.015 ----- -2.537 -2.416 0.358 RESID 36 (C): -3.865 -0.169 ----- 0.884 -1.776 0.372 RESID 37 (S): -0.269 0.508 ----- -2.134 -2.116 0.351 RESID 38 (K): -1.265 -0.329 ----- -2.626 -2.931 -0.476 RESID 39 (Y): -0.156 -0.358 ----- -1.536 -2.473 -0.200 RESID 40 (G): -1.815 ----- ----- -2.803 ----- -0.134 RESID 41 (L): -3.764 -0.535 ----- -0.643 -3.793 -0.340 RESID 42 (V): 0.666 0.107 ----- -2.720 -2.139 0.151 RESID 43 (K): 2.404 0.025 ----- -3.627 -1.374 0.531 RESID 44 (S): 2.854 -0.146 ----- -1.446 -1.845 0.394 RESID 45 (I): -0.600 0.257 ----- -2.885 -1.198 -0.102 RESID 46 (E): -0.153 0.016 ----- -2.514 -1.505 0.212 RESID 47 (I): -5.080 0.145 ----- -1.878 -2.022 0.027 RESID 48 (P): ----- ----- ----- ----- -1.949 ----- RESID 49 (R): -2.400 -0.055 ----- ----- -0.236 -0.213 RESID 50 (P): ----- -0.082 ----- -2.065 -2.527 ----- RESID 51 (V): 0.277 -0.153 ----- -1.852 -0.164 -0.604 RESID 52 (D): 1.062 -0.258 ----- -1.962 -1.671 0.228 RESID 53 (G): -3.462 ----- ----- -2.265 ----- 0.300 RESID 54 (V): 0.341 -0.137 ----- -2.134 -2.173 0.792 RESID 55 (E): -0.409 -0.064 ----- -3.009 -3.279 0.040 RESID 56 (V): 8.848 -0.171 ----- -0.890 -2.575 -0.386 RESID 57 (P): ----- -0.349 ----- -2.206 -2.841 ----- RESID 58 (G): -0.712 ----- ----- -2.574 ----- -0.009 RESID 59 (C): -0.942 -0.070 ----- -1.228 -4.213 0.259 RESID 60 (G): 7.353 ----- ----- -3.612 ----- 1.428 RESID 61 (K): 4.870 -0.391 ----- -0.802 -1.935 1.085 RESID 62 (I): 0.038 0.065 ----- -1.627 -3.035 -0.632 RESID 63 (F): 3.798 -0.320 ----- -2.679 -2.229 0.090 RESID 64 (V): 2.809 -0.832 ----- -1.347 -4.086 -0.057 RESID 65 (E): 3.731 0.038 ----- -2.735 -4.899 0.146 RESID 66 (F): 4.677 -0.292 ----- -1.282 -3.269 0.547 RESID 67 (T): -3.413 0.051 ----- -3.118 -2.540 0.192 RESID 68 (S): -0.746 0.318 ----- -2.821 -1.216 -0.005 RESID 69 (V): -0.575 -0.363 ----- -3.183 -2.824 -0.137 RESID 70 (F): 1.999 -0.122 ----- -2.462 -2.586 0.029 RESID 71 (D): 0.553 -0.486 ----- -1.929 -3.728 -0.408 RESID 72 (C): 0.705 0.213 ----- -4.062 -0.537 -0.524 RESID 73 (Q): -1.325 0.322 ----- -1.969 -0.760 0.737 RESID 74 (K): 1.932 -0.652 ----- -0.924 -3.445 -0.294 RESID 75 (A): 0.472 -1.029 ----- -3.179 -1.095 -0.123 RESID 76 (M): 1.039 -0.409 ----- -1.422 -3.001 0.323 RESID 77 (Q): 2.189 -0.482 ----- -1.897 -3.338 -0.452 RESID 78 (G): -2.327 ----- ----- -2.894 ----- 0.148 RESID 79 (L): 1.456 -0.398 ----- -0.276 -1.811 0.669 RESID 80 (T): -1.172 -0.476 ----- -1.421 -3.311 -0.408 RESID 81 (G): -1.288 ----- ----- -2.378 ----- 0.094 RESID 82 (R): -1.240 -0.238 ----- -2.841 -3.132 -0.021 RESID 83 (K): 2.066 -0.171 ----- -2.927 -1.456 -0.424 RESID 84 (F): 1.926 -0.202 ----- -2.708 0.644 -0.355 RESID 85 (A): 7.865 -0.448 ----- -1.700 -5.489 1.032 RESID 86 (N): -2.806 -0.397 ----- -1.952 -3.913 -0.108 RESID 87 (R): -0.168 -0.048 ----- -2.331 -1.916 0.123 RESID 88 (V): -0.519 -0.064 ----- -2.615 -1.088 -0.124 RESID 89 (V): -0.310 -0.182 ----- 0.194 -2.858 -0.218 RESID 90 (V): 1.998 -0.059 ----- -2.032 -2.104 -0.530 RESID 91 (T): -5.925 0.656 ----- -4.690 -0.260 -0.054 RESID 92 (K): -4.341 -0.044 ----- -2.449 -1.966 -0.156 RESID 93 (Y): 1.349 0.454 ----- -2.850 -2.797 0.112 RESID 94 (C): 1.692 -0.061 ----- -2.889 -3.161 -0.168 RESID 95 (D): 8.309 -0.250 ----- -2.393 -3.063 0.084 RESID 96 (P): ----- ----- ----- ----- -2.687 ----- RESID 97 (D): -0.165 -0.039 ----- -2.142 -2.695 -0.448 RESID 98 (S): 3.094 -0.285 ----- -0.762 ----- -0.497 RESID 99 (Y): -1.923 -0.602 ----- -2.239 -2.729 0.237 RESID 100 (H): 2.816 -0.381 ----- -2.183 -4.131 0.681 RESID 101 (R): -1.239 -0.557 ----- -0.845 -4.493 0.146 RESID 102 (R): -4.552 -1.388 ----- -1.145 -4.510 -0.976 RESID 103 (D): -0.804 -0.139 ----- -3.938 -2.852 0.510 RESID 104 (F): 2.114 0.065 ----- -5.285 -2.489 0.326 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 96 Average Difference: -0.315 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 94 Average Difference: 0.192 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.648 ppm Count: 100 Average Difference: 2.349 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 2.749 ppm Count: 95 Average Difference: 2.491 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 96 Average Difference: -0.077 +/- 0.510 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.477 -2.020 RESID 3 (H): N 118.891 118.891 121.285 -2.394 RESID 3 (H): HA 4.833 4.833 4.574 0.259 RESID 3 (H): CA 50.518 50.518 53.396 -2.878 RESID 3 (H): CB 26.412 26.412 29.595 -3.183 RESID 3 (H): H 8.079 8.079 8.532 -0.453 RESID 4 (P): HA 2.016 2.016 3.919 -1.903 RESID 4 (P): CA 59.967 59.967 62.523 -2.555 RESID 4 (P): CB 29.938 29.938 31.805 -1.867 RESID 5 (T): N 113.236 113.236 111.485 1.751 RESID 5 (T): HA 4.430 4.430 4.659 -0.229 RESID 5 (T): CA 56.748 56.748 59.338 -2.590 RESID 5 (T): CB 69.859 69.859 71.970 -2.111 RESID 5 (T): H 6.242 6.242 7.425 -1.183 RESID 6 (E): N 114.417 114.417 119.582 -5.165 RESID 6 (E): HA 4.175 4.175 4.291 -0.116 RESID 6 (E): CA 55.424 55.424 57.189 -1.765 RESID 6 (E): CB 26.129 26.129 29.337 -3.208 RESID 6 (E): H 10.185 10.185 8.892 1.293 RESID 7 (V): N 119.290 119.290 121.511 -2.221 RESID 7 (V): HA 5.038 5.038 4.221 0.817 RESID 7 (V): CA 58.276 58.276 62.007 -3.731 RESID 7 (V): CB 30.522 30.522 31.184 -0.662 RESID 7 (V): H 8.270 8.270 7.246 1.024 RESID 8 (L): N 130.138 130.138 128.584 1.554 RESID 8 (L): HA 4.641 4.641 4.407 0.234 RESID 8 (L): CA 49.788 49.788 54.730 -4.942 RESID 8 (L): CB 43.885 43.885 42.334 1.551 RESID 8 (L): H 9.316 9.316 8.905 0.411 RESID 9 (C): N 123.769 123.769 127.573 -3.804 RESID 9 (C): HA 5.039 5.039 4.832 0.207 RESID 9 (C): CA 53.248 53.248 57.496 -4.248 RESID 9 (C): CB 26.228 26.228 28.136 -1.908 RESID 9 (C): H 8.902 8.902 8.497 0.405 RESID 10 (L): N 127.313 127.313 125.889 1.424 RESID 10 (L): HA 4.584 4.584 5.175 -0.591 RESID 10 (L): CA 51.368 51.368 53.026 -1.658 RESID 10 (L): CB 40.709 40.709 45.620 -4.912 RESID 10 (L): H 9.203 9.203 8.839 0.364 RESID 11 (M): N 124.158 124.158 117.558 6.600 RESID 11 (M): HA 4.481 4.481 4.767 -0.286 RESID 11 (M): CA 52.655 52.655 54.744 -2.089 RESID 11 (M): CB 33.156 33.156 37.104 -3.948 RESID 11 (M): H 9.161 9.161 7.786 1.375 RESID 12 (N): N 114.067 114.067 113.669 0.398 RESID 12 (N): HA 4.281 4.281 4.303 -0.022 RESID 12 (N): CA 51.685 51.685 54.632 -2.947 RESID 12 (N): CB 35.314 35.314 36.425 -1.111 RESID 12 (N): H 8.842 8.842 8.956 -0.114 RESID 13 (M): N 118.202 118.202 117.206 0.996 RESID 13 (M): HA 3.952 3.952 4.245 -0.293 RESID 13 (M): CA 55.132 55.132 58.841 -3.709 RESID 13 (M): CB 31.944 31.944 33.518 -1.574 RESID 13 (M): H 8.519 8.519 7.990 0.529 RESID 14 (V): N 110.436 110.436 111.882 -1.446 RESID 14 (V): HA 4.452 4.452 4.176 0.276 RESID 14 (V): CA 55.821 55.821 61.386 -5.566 RESID 14 (V): CB 32.754 32.754 33.185 -0.431 RESID 14 (V): H 6.949 6.949 7.845 -0.896 RESID 15 (L): N 123.248 123.248 119.474 3.774 RESID 15 (L): HA 4.779 4.779 4.788 -0.009 RESID 15 (L): CA 48.881 48.881 51.895 -3.014 RESID 15 (L): CB 39.500 39.500 43.583 -4.083 RESID 15 (L): H 8.346 8.346 8.186 0.160 RESID 16 (P): HA 3.883 3.883 4.415 -0.532 RESID 16 (P): CA 56.106 56.106 64.164 -8.058 RESID 16 (P): CB 29.513 29.513 31.907 -2.393 RESID 17 (E): N 119.496 119.496 114.712 4.784 RESID 17 (E): HA 4.111 4.111 4.517 -0.406 RESID 17 (E): CA 54.495 54.495 56.176 -1.681 RESID 17 (E): CB 26.888 26.888 29.465 -2.578 RESID 17 (E): H 7.754 7.754 8.361 -0.608 RESID 18 (E): N 112.697 112.697 118.938 -6.241 RESID 18 (E): HA 3.978 3.978 4.572 -0.594 RESID 18 (E): CA 56.285 56.285 55.980 0.305 RESID 18 (E): CB 26.076 26.076 30.823 -4.747 RESID 18 (E): H 8.975 8.975 7.958 1.017 RESID 19 (L): N 113.096 113.096 120.215 -7.119 RESID 19 (L): HA 4.419 4.419 4.634 -0.215 RESID 19 (L): CA 50.949 50.949 54.789 -3.840 RESID 19 (L): CB 40.343 40.343 42.320 -1.977 RESID 19 (L): H 7.266 7.266 8.075 -0.809 RESID 20 (L): N 119.130 119.130 117.267 1.863 RESID 20 (L): HA 4.038 4.038 4.271 -0.233 RESID 20 (L): CA 54.002 54.002 54.734 -0.732 RESID 20 (L): CB 40.266 40.266 41.867 -1.601 RESID 20 (L): H 7.102 7.102 7.819 -0.717 RESID 21 (D): N 120.713 120.713 120.430 0.283 RESID 21 (D): HA 4.607 4.607 4.539 0.068 RESID 21 (D): CA 50.806 50.806 55.393 -4.587 RESID 21 (D): CB 40.567 40.567 41.199 -0.632 RESID 21 (D): H 8.071 8.071 7.975 0.096 RESID 22 (D): N 126.353 126.353 125.116 1.237 RESID 22 (D): HA 4.242 4.242 4.257 -0.015 RESID 22 (D): CA 55.650 55.650 56.704 -1.054 RESID 22 (D): CB 38.083 38.083 41.290 -3.207 RESID 22 (D): H 8.835 8.835 8.663 0.172 RESID 23 (E): N 119.623 119.623 118.942 0.681 RESID 23 (E): HA 4.066 4.066 3.996 0.070 RESID 23 (E): CA 56.840 56.840 59.609 -2.769 RESID 23 (E): CB 26.412 26.412 29.510 -3.098 RESID 23 (E): H 8.177 8.177 8.703 -0.526 RESID 24 (E): N 121.959 121.959 119.790 2.169 RESID 24 (E): HA 3.996 3.996 4.040 -0.044 RESID 24 (E): CA 56.361 56.361 58.864 -2.503 RESID 24 (E): CB 26.457 26.457 29.512 -3.055 RESID 24 (E): H 8.218 8.218 8.346 -0.128 RESID 25 (Y): N 119.522 119.522 120.153 -0.631 RESID 25 (Y): HA 3.951 3.951 4.070 -0.119 RESID 25 (Y): CA 59.647 59.647 61.900 -2.253 RESID 25 (Y): CB 36.005 36.005 38.465 -2.460 RESID 25 (Y): H 8.694 8.694 7.802 0.892 RESID 26 (E): N 116.410 116.410 117.903 -1.493 RESID 26 (E): HA 3.702 3.702 4.055 -0.353 RESID 26 (E): CA 56.329 56.329 59.193 -2.864 RESID 26 (E): CB 26.178 26.178 29.688 -3.510 RESID 26 (E): H 7.852 7.852 8.138 -0.286 RESID 27 (E): N 118.895 118.895 119.707 -0.812 RESID 27 (E): HA 3.921 3.921 4.044 -0.123 RESID 27 (E): CA 56.445 56.445 59.133 -2.688 RESID 27 (E): CB 26.240 26.240 29.394 -3.154 RESID 27 (E): H 7.555 7.555 7.857 -0.302 RESID 28 (I): N 121.720 121.720 120.009 1.711 RESID 28 (I): HA 3.642 3.642 3.564 0.078 RESID 28 (I): CA 62.355 62.355 65.375 -3.020 RESID 28 (I): CB 35.066 35.066 37.745 -2.679 RESID 28 (I): H 7.918 7.918 8.080 -0.162 RESID 29 (V): N 119.336 119.336 118.078 1.258 RESID 29 (V): HA 3.035 3.035 3.553 -0.518 RESID 29 (V): CA 64.607 64.607 66.358 -1.751 RESID 29 (V): CB 29.064 29.064 30.688 -1.624 RESID 29 (V): H 7.832 7.832 7.502 0.330 RESID 30 (E): N 116.291 116.291 119.747 -3.456 RESID 30 (E): HA 3.877 3.877 4.045 -0.168 RESID 30 (E): CA 56.061 56.061 59.457 -3.396 RESID 30 (E): CB 26.111 26.111 29.210 -3.099 RESID 30 (E): H 7.405 7.405 7.506 -0.101 RESID 31 (D): N 120.811 120.811 120.372 0.439 RESID 31 (D): HA 4.374 4.374 4.377 -0.003 RESID 31 (D): CA 54.532 54.532 56.962 -2.430 RESID 31 (D): CB 37.285 37.285 40.699 -3.414 RESID 31 (D): H 8.471 8.471 7.735 0.736 RESID 32 (V): N 121.006 121.006 119.122 1.884 RESID 32 (V): HA 3.411 3.411 3.594 -0.183 RESID 32 (V): CA 64.215 64.215 65.491 -1.276 RESID 32 (V): CB 28.545 28.545 31.572 -3.027 RESID 32 (V): H 8.655 8.655 7.706 0.949 RESID 33 (R): N 122.143 122.143 120.323 1.820 RESID 33 (R): HA 3.493 3.493 3.849 -0.356 RESID 33 (R): CA 58.431 58.431 59.654 -1.223 RESID 33 (R): CB 27.232 27.232 29.709 -2.477 RESID 33 (R): H 8.507 8.507 7.467 1.040 RESID 34 (D): N 120.971 120.971 118.331 2.640 RESID 34 (D): HA 4.256 4.256 4.311 -0.055 RESID 34 (D): CA 55.100 55.100 57.810 -2.710 RESID 34 (D): CB 38.076 38.076 40.935 -2.860 RESID 34 (D): H 8.633 8.633 7.922 0.711 RESID 35 (E): N 119.918 119.918 118.549 1.369 RESID 35 (E): HA 4.064 4.064 4.081 -0.017 RESID 35 (E): CA 56.431 56.431 58.861 -2.430 RESID 35 (E): CB 26.860 26.860 29.426 -2.566 RESID 35 (E): H 8.184 8.184 8.097 0.087 RESID 36 (C): N 114.288 114.288 119.432 -5.144 RESID 36 (C): HA 4.374 4.374 4.540 -0.166 RESID 36 (C): CA 62.543 62.543 61.235 1.308 RESID 36 (C): CB 24.910 24.910 28.063 -3.153 RESID 36 (C): H 8.584 8.584 8.187 0.397 RESID 37 (S): N 114.987 114.987 115.796 -0.809 RESID 37 (S): HA 5.135 5.135 4.459 0.676 RESID 37 (S): CA 58.124 58.124 60.898 -2.774 RESID 37 (S): CB 60.481 60.481 62.499 -2.018 RESID 37 (S): H 8.164 8.164 8.178 -0.014 RESID 38 (K): N 119.574 119.574 121.211 -1.637 RESID 38 (K): HA 3.804 3.804 4.008 -0.204 RESID 38 (K): CA 55.490 55.490 58.666 -3.176 RESID 38 (K): CB 29.371 29.371 32.456 -3.085 RESID 38 (K): H 7.111 7.111 7.523 -0.412 RESID 39 (Y): N 116.372 116.372 115.878 0.494 RESID 39 (Y): HA 4.304 4.304 4.616 -0.312 RESID 39 (Y): CA 55.924 55.924 58.173 -2.249 RESID 39 (Y): CB 37.122 37.122 39.815 -2.693 RESID 39 (Y): H 7.576 7.576 8.162 -0.586 RESID 40 (G): N 103.718 103.718 105.234 -1.516 RESID 40 (G): CA 42.186 42.186 45.463 -3.277 RESID 40 (G): H 7.380 7.380 7.501 -0.121 RESID 41 (L): N 118.877 118.877 122.603 -3.726 RESID 41 (L): HA 4.332 4.332 4.961 -0.629 RESID 41 (L): CA 53.070 53.070 53.770 -0.700 RESID 41 (L): CB 39.959 39.959 44.937 -4.978 RESID 41 (L): H 8.260 8.260 9.477 -1.217 RESID 42 (V): N 127.032 127.032 127.192 -0.160 RESID 42 (V): HA 3.507 3.507 3.540 -0.033 RESID 42 (V): CA 59.948 59.948 63.213 -3.265 RESID 42 (V): CB 30.002 30.002 30.884 -0.882 RESID 42 (V): H 8.598 8.598 8.649 -0.051 RESID 43 (K): N 130.977 130.977 129.091 1.886 RESID 43 (K): HA 4.126 4.126 4.191 -0.065 RESID 43 (K): CA 55.022 55.022 58.124 -3.102 RESID 43 (K): CB 32.093 32.093 33.398 -1.305 RESID 43 (K): H 9.307 9.307 8.921 0.386 RESID 44 (S): N 110.453 110.453 109.914 0.539 RESID 44 (S): HA 4.492 4.492 4.674 -0.182 RESID 44 (S): CA 55.890 55.890 57.309 -1.419 RESID 44 (S): CB 62.940 62.940 65.968 -3.028 RESID 44 (S): H 7.938 7.938 7.675 0.263 RESID 45 (I): N 118.542 118.542 119.989 -1.447 RESID 45 (I): HA 5.050 5.050 4.816 0.234 RESID 45 (I): CA 57.531 57.531 60.854 -3.323 RESID 45 (I): CB 40.320 40.320 41.288 -0.968 RESID 45 (I): H 8.136 8.136 8.534 -0.398 RESID 46 (E): N 125.456 125.456 127.807 -2.351 RESID 46 (E): HA 4.700 4.700 4.574 0.126 RESID 46 (E): CA 52.467 52.467 55.222 -2.755 RESID 46 (E): CB 30.763 30.763 31.362 -0.599 RESID 46 (E): H 9.364 9.364 9.210 0.154 RESID 47 (I): N 122.471 122.471 125.695 -3.224 RESID 47 (I): HA 4.705 4.705 4.711 -0.006 RESID 47 (I): CA 56.335 56.335 58.288 -1.953 RESID 47 (I): CB 36.788 36.788 39.661 -2.873 RESID 47 (I): H 8.672 8.672 8.631 0.041 RESID 48 (P): CB 29.876 29.876 32.436 -2.560 RESID 49 (R): N 120.907 120.907 118.817 2.090 RESID 49 (R): HA 4.707 4.707 4.630 0.077 RESID 49 (R): CB 29.928 29.928 30.125 -0.197 RESID 49 (R): H 7.944 7.944 8.166 -0.222 RESID 50 (P): HA 4.392 4.392 4.480 -0.088 RESID 50 (P): CA 60.628 60.628 62.393 -1.765 RESID 50 (P): CB 29.626 29.626 32.156 -2.530 RESID 51 (V): N 121.425 121.425 124.608 -3.183 RESID 51 (V): HA 3.987 3.987 3.909 0.078 RESID 51 (V): CA 58.857 58.857 62.485 -3.628 RESID 51 (V): CB 32.238 32.238 30.636 1.602 RESID 51 (V): H 7.992 7.992 8.386 -0.394 RESID 52 (D): N 127.160 127.160 128.262 -1.102 RESID 52 (D): HA 4.237 4.237 4.342 -0.105 RESID 52 (D): CA 53.288 53.288 55.119 -1.831 RESID 52 (D): CB 37.950 37.950 40.482 -2.532 RESID 52 (D): H 8.746 8.746 9.087 -0.341 RESID 53 (G): N 108.483 108.483 103.442 5.041 RESID 53 (G): CA 42.974 42.974 44.675 -1.701 RESID 53 (G): H 8.589 8.589 8.049 0.540 RESID 54 (V): N 120.874 120.874 122.462 -1.588 RESID 54 (V): HA 4.159 4.159 4.085 0.074 RESID 54 (V): CA 58.489 58.489 62.037 -3.548 RESID 54 (V): CB 32.033 32.033 33.001 -0.968 RESID 54 (V): H 7.804 7.804 7.936 -0.132 RESID 55 (E): N 126.140 126.140 125.019 1.121 RESID 55 (E): HA 4.173 4.173 4.414 -0.241 RESID 55 (E): CA 53.696 53.696 55.919 -2.223 RESID 55 (E): CB 26.760 26.760 29.870 -3.110 RESID 55 (E): H 8.578 8.578 8.380 0.198 RESID 56 (V): N 124.648 124.648 119.756 4.892 RESID 56 (V): HA 4.355 4.355 4.522 -0.167 RESID 56 (V): CA 57.070 57.070 58.031 -0.960 RESID 56 (V): CB 29.806 29.806 31.875 -2.069 RESID 56 (V): H 7.661 7.661 8.351 -0.690 RESID 57 (P): HA 4.117 4.117 4.203 -0.086 RESID 57 (P): CA 61.241 61.241 63.674 -2.433 RESID 57 (P): CB 29.245 29.245 31.496 -2.251 RESID 58 (G): N 109.755 109.755 111.396 -1.641 RESID 58 (G): CA 42.847 42.847 45.270 -2.423 RESID 58 (G): H 8.577 8.577 8.594 -0.017 RESID 59 (C): N 118.400 118.400 120.627 -2.227 RESID 59 (C): HA 4.055 4.055 4.400 -0.345 RESID 59 (C): CA 59.324 59.324 61.234 -1.910 RESID 59 (C): CB 24.178 24.178 27.669 -3.491 RESID 59 (C): H 7.631 7.631 7.444 0.187 RESID 60 (G): N 119.002 119.002 115.732 3.270 RESID 60 (G): CA 42.139 42.139 45.500 -3.361 RESID 60 (G): H 10.447 10.447 8.704 1.743 RESID 61 (K): N 122.250 122.250 121.377 0.873 RESID 61 (K): HA 4.331 4.331 4.591 -0.260 RESID 61 (K): CA 52.944 52.944 55.489 -2.545 RESID 61 (K): CB 33.173 33.173 32.953 0.220 RESID 61 (K): H 8.233 8.233 7.324 0.908 RESID 62 (I): N 118.312 118.312 119.755 -1.443 RESID 62 (I): HA 4.296 4.296 4.697 -0.401 RESID 62 (I): CA 57.386 57.386 59.470 -2.084 RESID 62 (I): CB 39.003 39.003 41.993 -2.990 RESID 62 (I): H 7.272 7.272 7.919 -0.647 RESID 63 (F): N 125.445 125.445 123.502 1.943 RESID 63 (F): HA 5.300 5.300 5.260 0.040 RESID 63 (F): CA 53.494 53.494 56.241 -2.747 RESID 63 (F): CB 39.791 39.791 41.811 -2.020 RESID 63 (F): H 8.876 8.876 8.934 -0.058 RESID 64 (V): N 122.504 122.504 123.589 -1.085 RESID 64 (V): HA 4.320 4.320 4.632 -0.312 RESID 64 (V): CA 58.528 58.528 61.010 -2.482 RESID 64 (V): CB 32.571 32.571 33.591 -1.020 RESID 64 (V): H 9.161 9.161 9.147 0.014 RESID 65 (E): N 127.687 127.687 127.312 0.375 RESID 65 (E): HA 4.677 4.677 4.616 0.061 RESID 65 (E): CA 51.445 51.445 55.790 -4.345 RESID 65 (E): CB 28.559 28.559 31.837 -3.278 RESID 65 (E): H 8.601 8.601 8.537 0.064 RESID 66 (F): N 126.672 126.672 122.104 4.568 RESID 66 (F): HA 5.093 5.093 5.267 -0.174 RESID 66 (F): CA 55.185 55.185 56.730 -1.545 RESID 66 (F): CB 39.141 39.141 42.661 -3.520 RESID 66 (F): H 9.352 9.352 8.525 0.827 RESID 67 (T): N 109.616 109.616 113.466 -3.850 RESID 67 (T): HA 4.248 4.248 4.329 -0.081 RESID 67 (T): CA 60.963 60.963 64.105 -3.142 RESID 67 (T): CB 66.974 66.974 69.543 -2.569 RESID 67 (T): H 9.072 9.072 8.777 0.295 RESID 68 (S): N 111.776 111.776 115.477 -3.701 RESID 68 (S): HA 4.922 4.922 4.994 -0.072 RESID 68 (S): CA 53.411 53.411 56.577 -3.166 RESID 68 (S): CB 63.507 63.507 66.308 -2.801 RESID 68 (S): H 7.511 7.511 8.711 -1.200 RESID 69 (V): N 123.476 123.476 121.996 1.480 RESID 69 (V): HA 3.405 3.405 3.879 -0.474 RESID 69 (V): CA 62.588 62.588 65.013 -2.425 RESID 69 (V): CB 28.878 28.878 31.966 -3.088 RESID 69 (V): H 8.854 8.854 8.908 -0.054 RESID 70 (F): N 119.530 119.530 115.972 3.558 RESID 70 (F): HA 4.229 4.229 4.421 -0.192 RESID 70 (F): CA 57.902 57.902 59.479 -1.577 RESID 70 (F): CB 36.263 36.263 39.673 -3.410 RESID 70 (F): H 7.673 7.673 8.161 -0.488 RESID 71 (D): N 120.024 120.024 119.547 0.477 RESID 71 (D): HA 4.176 4.176 4.581 -0.405 RESID 71 (D): CA 54.306 54.306 55.393 -1.087 RESID 71 (D): CB 37.867 37.867 41.326 -3.459 RESID 71 (D): H 7.585 7.585 7.852 -0.267 RESID 72 (C): N 119.689 119.689 117.119 2.570 RESID 72 (C): HA 2.796 2.796 2.380 0.416 RESID 72 (C): CA 57.147 57.147 60.944 -3.797 RESID 72 (C): CB 25.349 25.349 27.218 -1.869 RESID 72 (C): H 7.087 7.087 7.310 -0.223 RESID 73 (Q): N 117.350 117.350 119.374 -2.024 RESID 73 (Q): HA 4.406 4.406 4.050 0.356 RESID 73 (Q): CA 56.361 56.361 58.444 -2.083 RESID 73 (Q): CB 26.883 26.883 28.494 -1.611 RESID 73 (Q): H 8.478 8.478 8.531 -0.053 RESID 74 (K): N 119.692 119.692 119.499 0.193 RESID 74 (K): HA 3.774 3.774 4.199 -0.425 RESID 74 (K): CA 56.827 56.827 58.539 -1.712 RESID 74 (K): CB 29.502 29.502 32.585 -3.083 RESID 74 (K): H 7.468 7.468 7.294 0.174 RESID 75 (A): N 124.287 124.287 123.029 1.258 RESID 75 (A): HA 2.595 2.595 3.123 -0.528 RESID 75 (A): CA 51.696 51.696 55.022 -3.326 RESID 75 (A): CB 17.091 17.091 18.451 -1.360 RESID 75 (A): H 7.549 7.549 7.390 0.159 RESID 76 (M): N 118.919 118.919 116.684 2.235 RESID 76 (M): HA 3.490 3.490 3.867 -0.377 RESID 76 (M): CA 56.956 56.956 58.393 -1.437 RESID 76 (M): CB 28.966 28.966 31.510 -2.544 RESID 76 (M): H 8.700 8.700 8.222 0.478 RESID 77 (Q): N 118.282 118.282 118.961 -0.679 RESID 77 (Q): HA 3.856 3.856 4.112 -0.256 RESID 77 (Q): CA 55.700 55.700 58.647 -2.947 RESID 77 (Q): CB 25.781 25.781 28.397 -2.616 RESID 77 (Q): H 7.798 7.798 7.819 -0.021 RESID 78 (G): N 106.137 106.137 107.444 -1.307 RESID 78 (G): CA 43.748 43.748 46.829 -3.081 RESID 78 (G): H 7.797 7.797 7.733 0.064 RESID 79 (L): N 118.753 118.753 116.270 2.483 RESID 79 (L): HA 4.190 4.190 4.607 -0.417 RESID 79 (L): CA 53.263 53.263 53.480 -0.217 RESID 79 (L): CB 40.914 40.914 41.943 -1.029 RESID 79 (L): H 8.039 8.039 7.659 0.380 RESID 80 (T): N 114.360 114.360 116.608 -2.248 RESID 80 (T): HA 3.550 3.550 4.090 -0.540 RESID 80 (T): CA 63.539 63.539 63.588 -0.049 RESID 80 (T): CB 66.102 66.102 68.066 -1.964 RESID 80 (T): H 7.177 7.177 7.595 -0.418 RESID 81 (G): N 115.554 115.554 107.035 8.519 RESID 81 (G): CA 42.993 42.993 45.028 -2.035 RESID 81 (G): H 8.680 8.680 7.813 0.867 RESID 82 (R): N 120.945 120.945 121.717 -0.772 RESID 82 (R): HA 4.093 4.093 4.300 -0.207 RESID 82 (R): CA 53.446 53.446 56.983 -3.537 RESID 82 (R): CB 28.148 28.148 31.333 -3.185 RESID 82 (R): H 7.520 7.520 7.496 0.024 RESID 83 (K): N 121.584 121.584 119.615 1.969 RESID 83 (K): HA 5.008 5.008 4.851 0.157 RESID 83 (K): CA 52.722 52.722 55.198 -2.476 RESID 83 (K): CB 31.590 31.590 32.596 -1.006 RESID 83 (K): H 8.165 8.165 8.694 -0.529 RESID 84 (F): N 125.104 125.104 120.563 4.541 RESID 84 (F): HA 4.437 4.437 4.375 0.062 RESID 84 (F): CA 54.773 54.773 57.776 -3.003 RESID 84 (F): CB 39.087 39.087 38.432 0.655 RESID 84 (F): H 8.656 8.656 8.773 -0.117 RESID 85 (A): N 127.849 127.849 121.118 6.731 RESID 85 (A): HA 3.768 3.768 4.203 -0.435 RESID 85 (A): CA 51.048 51.048 52.838 -1.790 RESID 85 (A): CB 14.121 14.121 19.301 -5.180 RESID 85 (A): H 8.831 8.831 7.717 1.114 RESID 86 (N): N 113.065 113.065 116.461 -3.396 RESID 86 (N): HA 4.359 4.359 4.798 -0.440 RESID 86 (N): CA 51.409 51.409 53.390 -1.981 RESID 86 (N): CB 35.722 35.722 39.929 -4.207 RESID 86 (N): H 8.406 8.406 8.476 -0.070 RESID 87 (R): N 121.167 121.167 120.502 0.665 RESID 87 (R): HA 4.521 4.521 4.584 -0.063 RESID 87 (R): CA 52.786 52.786 54.712 -1.926 RESID 87 (R): CB 29.880 29.880 31.556 -1.676 RESID 87 (R): H 8.250 8.250 8.167 0.083 RESID 88 (V): N 121.437 121.437 121.361 0.076 RESID 88 (V): HA 4.274 4.274 4.415 -0.141 RESID 88 (V): CA 59.281 59.281 61.474 -2.193 RESID 88 (V): CB 30.290 30.290 32.589 -2.299 RESID 88 (V): H 8.279 8.279 8.204 0.075 RESID 89 (V): N 127.754 127.754 128.807 -1.053 RESID 89 (V): HA 4.112 4.112 4.394 -0.282 RESID 89 (V): CA 61.131 61.131 61.156 -0.025 RESID 89 (V): CB 30.108 30.108 33.340 -3.232 RESID 89 (V): H 8.601 8.601 8.793 -0.192 RESID 90 (V): N 127.874 127.874 121.310 6.564 RESID 90 (V): HA 4.321 4.321 4.471 -0.150 RESID 90 (V): CA 58.489 58.489 60.646 -2.157 RESID 90 (V): CB 32.346 32.346 35.867 -3.521 RESID 90 (V): H 7.866 7.866 7.968 -0.102 RESID 91 (T): N 114.187 114.187 117.164 -2.977 RESID 91 (T): HA 5.528 5.528 4.932 0.596 RESID 91 (T): CA 56.193 56.193 59.285 -3.091 RESID 91 (T): CB 69.553 69.553 70.492 -0.938 RESID 91 (T): H 8.119 8.119 7.921 0.198 RESID 92 (K): N 116.111 116.111 120.647 -4.536 RESID 92 (K): HA 4.346 4.346 4.442 -0.096 RESID 92 (K): CA 52.654 52.654 55.431 -2.777 RESID 92 (K): CB 33.887 33.887 36.493 -2.607 RESID 92 (K): H 8.199 8.199 8.056 0.143 RESID 93 (Y): N 121.017 121.017 120.236 0.781 RESID 93 (Y): HA 4.960 4.960 4.409 0.551 RESID 93 (Y): CA 56.410 56.410 59.103 -2.693 RESID 93 (Y): CB 36.540 36.540 38.870 -2.330 RESID 93 (Y): H 8.450 8.450 8.480 -0.030 RESID 94 (C): N 119.566 119.566 121.051 -1.485 RESID 94 (C): HA 4.812 4.812 4.858 -0.046 RESID 94 (C): CA 54.001 54.001 56.703 -2.702 RESID 94 (C): CB 27.586 27.586 31.253 -3.667 RESID 94 (C): H 8.614 8.614 8.442 0.172 RESID 95 (D): N 128.707 128.707 120.293 8.414 RESID 95 (D): HA 4.837 4.837 5.013 -0.176 RESID 95 (D): CA 50.010 50.010 52.582 -2.572 RESID 95 (D): CB 39.716 39.716 43.499 -3.784 RESID 95 (D): H 8.969 8.969 8.884 0.085 RESID 96 (P): CB 29.735 29.735 32.484 -2.749 RESID 97 (D): N 118.102 118.102 119.771 -1.669 RESID 97 (D): HA 4.429 4.429 4.507 -0.078 RESID 97 (D): CA 55.041 55.041 57.901 -2.860 RESID 97 (D): CB 37.759 37.759 40.711 -2.952 RESID 97 (D): H 8.189 8.189 8.756 -0.567 RESID 98 (S): N 116.394 116.394 111.244 5.150 RESID 98 (S): HA 3.961 3.961 4.300 -0.339 RESID 98 (S): CA 59.519 59.519 59.708 -0.189 RESID 98 (S): H 7.792 7.792 8.405 -0.613 RESID 99 (Y): N 121.890 121.890 121.990 -0.100 RESID 99 (Y): HA 3.742 3.742 4.378 -0.636 RESID 99 (Y): CA 58.797 58.797 60.413 -1.617 RESID 99 (Y): CB 36.175 36.175 39.833 -3.658 RESID 99 (Y): H 7.625 7.625 7.644 -0.019 RESID 100 (H): N 118.065 118.065 116.225 1.840 RESID 100 (H): HA 4.130 4.130 4.399 -0.269 RESID 100 (H): CA 55.608 55.608 58.195 -2.587 RESID 100 (H): CB 25.794 25.794 30.338 -4.544 RESID 100 (H): H 8.425 8.425 7.911 0.514 RESID 101 (R): N 116.756 116.756 118.031 -1.275 RESID 101 (R): HA 4.101 4.101 4.569 -0.468 RESID 101 (R): CA 53.641 53.641 54.094 -0.454 RESID 101 (R): CB 28.109 28.109 32.636 -4.527 RESID 101 (R): H 7.406 7.406 7.710 -0.304 RESID 102 (R): N 115.254 115.254 121.208 -5.954 RESID 102 (R): HA 2.300 2.300 3.089 -0.789 RESID 102 (R): CA 53.586 53.586 55.580 -1.994 RESID 102 (R): CB 25.084 25.084 28.706 -3.622 RESID 102 (R): H 7.297 7.297 8.654 -1.357 RESID 103 (D): N 119.588 119.588 121.070 -1.482 RESID 103 (D): HA 4.346 4.346 4.503 -0.157 RESID 103 (D): CA 49.581 49.581 52.623 -3.042 RESID 103 (D): CB 37.749 37.749 39.471 -1.722 RESID 103 (D): H 7.467 7.467 7.441 0.026 RESID 104 (F): N 120.438 120.438 121.013 -0.575 RESID 104 (F): HA 4.340 4.340 4.514 -0.174 RESID 104 (F): CA 52.701 52.701 56.650 -3.949 RESID 104 (F): CB 36.842 36.842 36.867 -0.025 RESID 104 (F): H 7.138 7.138 7.020 0.118 N HA C CA CB H RESID 3 (H): -2.394 0.259 ----- -2.878 -3.183 -0.453 RESID 4 (P): ----- -1.903 ----- -2.555 -1.867 ----- RESID 5 (T): 1.751 -0.229 ----- -2.590 -2.111 -1.183 RESID 6 (E): -5.165 -0.116 ----- -1.765 -3.208 1.293 RESID 7 (V): -2.221 0.817 ----- -3.731 -0.662 1.024 RESID 8 (L): 1.554 0.234 ----- -4.942 1.551 0.411 RESID 9 (C): -3.804 0.207 ----- -4.248 -1.908 0.405 RESID 10 (L): 1.424 -0.591 ----- -1.658 -4.912 0.364 RESID 11 (M): 6.600 -0.286 ----- -2.089 -3.948 1.375 RESID 12 (N): 0.398 -0.022 ----- -2.947 -1.111 -0.114 RESID 13 (M): 0.996 -0.293 ----- -3.709 -1.574 0.529 RESID 14 (V): -1.446 0.276 ----- -5.566 -0.431 -0.896 RESID 15 (L): 3.774 -0.009 ----- -3.014 -4.083 0.160 RESID 16 (P): ----- -0.532 ----- -8.058 -2.393 ----- RESID 17 (E): 4.784 -0.406 ----- -1.681 -2.578 -0.608 RESID 18 (E): -6.241 -0.594 ----- 0.305 -4.747 1.017 RESID 19 (L): -7.119 -0.215 ----- -3.840 -1.977 -0.809 RESID 20 (L): 1.863 -0.233 ----- -0.732 -1.601 -0.717 RESID 21 (D): 0.283 0.068 ----- -4.587 -0.632 0.096 RESID 22 (D): 1.237 -0.015 ----- -1.054 -3.207 0.172 RESID 23 (E): 0.681 0.070 ----- -2.769 -3.098 -0.526 RESID 24 (E): 2.169 -0.044 ----- -2.503 -3.055 -0.128 RESID 25 (Y): -0.631 -0.119 ----- -2.253 -2.460 0.892 RESID 26 (E): -1.493 -0.353 ----- -2.864 -3.510 -0.286 RESID 27 (E): -0.812 -0.123 ----- -2.688 -3.154 -0.302 RESID 28 (I): 1.711 0.078 ----- -3.020 -2.679 -0.162 RESID 29 (V): 1.258 -0.518 ----- -1.751 -1.624 0.330 RESID 30 (E): -3.456 -0.168 ----- -3.396 -3.099 -0.101 RESID 31 (D): 0.439 -0.003 ----- -2.430 -3.414 0.736 RESID 32 (V): 1.884 -0.183 ----- -1.276 -3.027 0.949 RESID 33 (R): 1.820 -0.356 ----- -1.223 -2.477 1.040 RESID 34 (D): 2.640 -0.055 ----- -2.710 -2.860 0.711 RESID 35 (E): 1.369 -0.017 ----- -2.430 -2.566 0.087 RESID 36 (C): -5.144 -0.166 ----- 1.308 -3.153 0.397 RESID 37 (S): -0.809 0.676 ----- -2.774 -2.018 -0.014 RESID 38 (K): -1.637 -0.204 ----- -3.176 -3.085 -0.412 RESID 39 (Y): 0.494 -0.312 ----- -2.249 -2.693 -0.586 RESID 40 (G): -1.516 ----- ----- -3.277 ----- -0.121 RESID 41 (L): -3.726 -0.629 ----- -0.700 -4.978 -1.217 RESID 42 (V): -0.160 -0.033 ----- -3.265 -0.882 -0.051 RESID 43 (K): 1.886 -0.065 ----- -3.102 -1.305 0.386 RESID 44 (S): 0.539 -0.182 ----- -1.419 -3.028 0.263 RESID 45 (I): -1.447 0.234 ----- -3.323 -0.968 -0.398 RESID 46 (E): -2.351 0.126 ----- -2.755 -0.599 0.154 RESID 47 (I): -3.224 -0.006 ----- -1.953 -2.873 0.041 RESID 48 (P): ----- ----- ----- ----- -2.560 ----- RESID 49 (R): 2.090 0.077 ----- ----- -0.197 -0.222 RESID 50 (P): ----- -0.088 ----- -1.765 -2.530 ----- RESID 51 (V): -3.183 0.078 ----- -3.628 1.602 -0.394 RESID 52 (D): -1.102 -0.105 ----- -1.831 -2.532 -0.341 RESID 53 (G): 5.041 ----- ----- -1.701 ----- 0.540 RESID 54 (V): -1.588 0.074 ----- -3.548 -0.968 -0.132 RESID 55 (E): 1.121 -0.241 ----- -2.223 -3.110 0.198 RESID 56 (V): 4.892 -0.167 ----- -0.960 -2.069 -0.690 RESID 57 (P): ----- -0.086 ----- -2.433 -2.251 ----- RESID 58 (G): -1.641 ----- ----- -2.423 ----- -0.017 RESID 59 (C): -2.227 -0.345 ----- -1.910 -3.491 0.187 RESID 60 (G): 3.270 ----- ----- -3.361 ----- 1.743 RESID 61 (K): 0.873 -0.260 ----- -2.545 0.220 0.908 RESID 62 (I): -1.443 -0.401 ----- -2.084 -2.990 -0.647 RESID 63 (F): 1.943 0.040 ----- -2.747 -2.020 -0.058 RESID 64 (V): -1.085 -0.312 ----- -2.482 -1.020 0.014 RESID 65 (E): 0.375 0.061 ----- -4.345 -3.278 0.064 RESID 66 (F): 4.568 -0.174 ----- -1.545 -3.520 0.827 RESID 67 (T): -3.850 -0.081 ----- -3.142 -2.569 0.295 RESID 68 (S): -3.701 -0.072 ----- -3.166 -2.801 -1.200 RESID 69 (V): 1.480 -0.474 ----- -2.425 -3.088 -0.054 RESID 70 (F): 3.558 -0.192 ----- -1.577 -3.410 -0.488 RESID 71 (D): 0.477 -0.405 ----- -1.087 -3.459 -0.267 RESID 72 (C): 2.570 0.416 ----- -3.797 -1.869 -0.223 RESID 73 (Q): -2.024 0.356 ----- -2.083 -1.611 -0.053 RESID 74 (K): 0.193 -0.425 ----- -1.712 -3.083 0.174 RESID 75 (A): 1.258 -0.528 ----- -3.326 -1.360 0.159 RESID 76 (M): 2.235 -0.377 ----- -1.437 -2.544 0.478 RESID 77 (Q): -0.679 -0.256 ----- -2.947 -2.616 -0.021 RESID 78 (G): -1.307 ----- ----- -3.081 ----- 0.064 RESID 79 (L): 2.483 -0.417 ----- -0.217 -1.029 0.380 RESID 80 (T): -2.248 -0.540 ----- -0.049 -1.964 -0.418 RESID 81 (G): 8.519 ----- ----- -2.035 ----- 0.867 RESID 82 (R): -0.772 -0.207 ----- -3.537 -3.185 0.024 RESID 83 (K): 1.969 0.157 ----- -2.476 -1.006 -0.529 RESID 84 (F): 4.541 0.062 ----- -3.003 0.655 -0.117 RESID 85 (A): 6.731 -0.435 ----- -1.790 -5.180 1.114 RESID 86 (N): -3.396 -0.440 ----- -1.981 -4.207 -0.070 RESID 87 (R): 0.665 -0.063 ----- -1.926 -1.676 0.083 RESID 88 (V): 0.076 -0.141 ----- -2.193 -2.299 0.075 RESID 89 (V): -1.053 -0.282 ----- -0.025 -3.232 -0.192 RESID 90 (V): 6.564 -0.150 ----- -2.157 -3.521 -0.102 RESID 91 (T): -2.977 0.596 ----- -3.091 -0.938 0.198 RESID 92 (K): -4.536 -0.096 ----- -2.777 -2.607 0.143 RESID 93 (Y): 0.781 0.551 ----- -2.693 -2.330 -0.030 RESID 94 (C): -1.485 -0.046 ----- -2.702 -3.667 0.172 RESID 95 (D): 8.414 -0.176 ----- -2.572 -3.784 0.085 RESID 96 (P): ----- ----- ----- ----- -2.749 ----- RESID 97 (D): -1.669 -0.078 ----- -2.860 -2.952 -0.567 RESID 98 (S): 5.150 -0.339 ----- -0.189 ----- -0.613 RESID 99 (Y): -0.100 -0.636 ----- -1.617 -3.658 -0.019 RESID 100 (H): 1.840 -0.269 ----- -2.587 -4.544 0.514 RESID 101 (R): -1.275 -0.468 ----- -0.454 -4.527 -0.304 RESID 102 (R): -5.954 -0.789 ----- -1.994 -3.622 -1.357 RESID 103 (D): -1.482 -0.157 ----- -3.042 -1.722 0.026 RESID 104 (F): -0.575 -0.174 ----- -3.949 -0.025 0.118 DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 96 Average Difference: -0.199 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 94 Average Difference: 0.153 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.746 ppm Count: 100 Average Difference: 2.446 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 2.756 ppm Count: 95 Average Difference: 2.422 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 96 Average Difference: -0.042 +/- 0.574 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.362 -1.905 RESID 3 (H): N 118.891 118.891 116.057 2.834 RESID 3 (H): HA 4.833 4.833 4.694 0.139 RESID 3 (H): CA 50.518 50.518 53.348 -2.830 RESID 3 (H): CB 26.412 26.412 30.869 -4.457 RESID 3 (H): H 8.079 8.079 7.659 0.420 RESID 4 (P): HA 2.016 2.016 3.581 -1.565 RESID 4 (P): CA 59.967 59.967 62.911 -2.944 RESID 4 (P): CB 29.938 29.938 31.617 -1.679 RESID 5 (T): N 113.236 113.236 113.692 -0.456 RESID 5 (T): HA 4.430 4.430 4.575 -0.145 RESID 5 (T): CA 56.748 56.748 59.519 -2.771 RESID 5 (T): CB 69.859 69.859 71.121 -1.262 RESID 5 (T): H 6.242 6.242 7.832 -1.590 RESID 6 (E): N 114.417 114.417 119.561 -5.144 RESID 6 (E): HA 4.175 4.175 4.320 -0.145 RESID 6 (E): CA 55.424 55.424 58.973 -3.549 RESID 6 (E): CB 26.129 26.129 29.735 -3.606 RESID 6 (E): H 10.185 10.185 8.731 1.454 RESID 7 (V): N 119.290 119.290 112.481 6.809 RESID 7 (V): HA 5.038 5.038 5.225 -0.187 RESID 7 (V): CA 58.276 58.276 59.179 -0.903 RESID 7 (V): CB 30.522 30.522 35.278 -4.756 RESID 7 (V): H 8.270 8.270 7.579 0.691 RESID 8 (L): N 130.138 130.138 126.331 3.807 RESID 8 (L): HA 4.641 4.641 5.272 -0.631 RESID 8 (L): CA 49.788 49.788 53.049 -3.261 RESID 8 (L): CB 43.885 43.885 45.273 -1.388 RESID 8 (L): H 9.316 9.316 9.058 0.258 RESID 9 (C): N 123.769 123.769 124.172 -0.403 RESID 9 (C): HA 5.039 5.039 5.145 -0.106 RESID 9 (C): CA 53.248 53.248 55.686 -2.438 RESID 9 (C): CB 26.228 26.228 29.645 -3.417 RESID 9 (C): H 8.902 8.902 9.163 -0.261 RESID 10 (L): N 127.313 127.313 123.846 3.467 RESID 10 (L): HA 4.584 4.584 5.228 -0.644 RESID 10 (L): CA 51.368 51.368 53.205 -1.837 RESID 10 (L): CB 40.709 40.709 44.955 -4.246 RESID 10 (L): H 9.203 9.203 8.907 0.296 RESID 11 (M): N 124.158 124.158 122.067 2.091 RESID 11 (M): HA 4.481 4.481 4.744 -0.263 RESID 11 (M): CA 52.655 52.655 53.769 -1.114 RESID 11 (M): CB 33.156 33.156 34.897 -1.741 RESID 11 (M): H 9.161 9.161 8.514 0.647 RESID 12 (N): N 114.067 114.067 113.410 0.657 RESID 12 (N): HA 4.281 4.281 4.283 -0.002 RESID 12 (N): CA 51.685 51.685 54.762 -3.077 RESID 12 (N): CB 35.314 35.314 36.307 -0.993 RESID 12 (N): H 8.842 8.842 9.135 -0.293 RESID 13 (M): N 118.202 118.202 117.994 0.208 RESID 13 (M): HA 3.952 3.952 4.340 -0.388 RESID 13 (M): CA 55.132 55.132 58.266 -3.134 RESID 13 (M): CB 31.944 31.944 33.597 -1.653 RESID 13 (M): H 8.519 8.519 8.172 0.347 RESID 14 (V): N 110.436 110.436 113.713 -3.277 RESID 14 (V): HA 4.452 4.452 4.153 0.299 RESID 14 (V): CA 55.821 55.821 60.893 -5.072 RESID 14 (V): CB 32.754 32.754 33.145 -0.391 RESID 14 (V): H 6.949 6.949 8.039 -1.090 RESID 15 (L): N 123.248 123.248 118.150 5.098 RESID 15 (L): HA 4.779 4.779 4.893 -0.114 RESID 15 (L): CA 48.881 48.881 51.777 -2.896 RESID 15 (L): CB 39.500 39.500 44.054 -4.554 RESID 15 (L): H 8.346 8.346 8.239 0.107 RESID 16 (P): HA 3.883 3.883 4.492 -0.609 RESID 16 (P): CA 56.106 56.106 63.874 -7.769 RESID 16 (P): CB 29.513 29.513 31.939 -2.426 RESID 17 (E): N 119.496 119.496 115.848 3.648 RESID 17 (E): HA 4.111 4.111 4.536 -0.425 RESID 17 (E): CA 54.495 54.495 56.189 -1.694 RESID 17 (E): CB 26.888 26.888 29.561 -2.673 RESID 17 (E): H 7.754 7.754 8.321 -0.567 RESID 18 (E): N 112.697 112.697 119.159 -6.462 RESID 18 (E): HA 3.978 3.978 4.610 -0.632 RESID 18 (E): CA 56.285 56.285 55.797 0.488 RESID 18 (E): CB 26.076 26.076 30.875 -4.798 RESID 18 (E): H 8.975 8.975 7.965 1.010 RESID 19 (L): N 113.096 113.096 119.983 -6.887 RESID 19 (L): HA 4.419 4.419 4.725 -0.306 RESID 19 (L): CA 50.949 50.949 54.143 -3.194 RESID 19 (L): CB 40.343 40.343 42.304 -1.961 RESID 19 (L): H 7.266 7.266 7.783 -0.517 RESID 20 (L): N 119.130 119.130 117.197 1.933 RESID 20 (L): HA 4.038 4.038 4.522 -0.484 RESID 20 (L): CA 54.002 54.002 54.709 -0.707 RESID 20 (L): CB 40.266 40.266 42.763 -2.497 RESID 20 (L): H 7.102 7.102 7.875 -0.773 RESID 21 (D): N 120.713 120.713 122.090 -1.377 RESID 21 (D): HA 4.607 4.607 4.576 0.031 RESID 21 (D): CA 50.806 50.806 55.034 -4.228 RESID 21 (D): CB 40.567 40.567 40.886 -0.319 RESID 21 (D): H 8.071 8.071 8.070 0.001 RESID 22 (D): N 126.353 126.353 125.259 1.094 RESID 22 (D): HA 4.242 4.242 4.224 0.018 RESID 22 (D): CA 55.650 55.650 57.527 -1.877 RESID 22 (D): CB 38.083 38.083 40.864 -2.781 RESID 22 (D): H 8.835 8.835 8.335 0.500 RESID 23 (E): N 119.623 119.623 118.998 0.625 RESID 23 (E): HA 4.066 4.066 4.075 -0.009 RESID 23 (E): CA 56.840 56.840 59.236 -2.396 RESID 23 (E): CB 26.412 26.412 29.415 -3.003 RESID 23 (E): H 8.177 8.177 8.658 -0.481 RESID 24 (E): N 121.959 121.959 120.101 1.858 RESID 24 (E): HA 3.996 3.996 4.121 -0.125 RESID 24 (E): CA 56.361 56.361 58.954 -2.593 RESID 24 (E): CB 26.457 26.457 29.398 -2.941 RESID 24 (E): H 8.218 8.218 8.305 -0.087 RESID 25 (Y): N 119.522 119.522 120.425 -0.903 RESID 25 (Y): HA 3.951 3.951 4.032 -0.081 RESID 25 (Y): CA 59.647 59.647 62.199 -2.552 RESID 25 (Y): CB 36.005 36.005 38.484 -2.479 RESID 25 (Y): H 8.694 8.694 8.376 0.318 RESID 26 (E): N 116.410 116.410 117.419 -1.009 RESID 26 (E): HA 3.702 3.702 4.195 -0.493 RESID 26 (E): CA 56.329 56.329 59.021 -2.692 RESID 26 (E): CB 26.178 26.178 29.669 -3.491 RESID 26 (E): H 7.852 7.852 7.940 -0.088 RESID 27 (E): N 118.895 118.895 120.089 -1.194 RESID 27 (E): HA 3.921 3.921 4.081 -0.160 RESID 27 (E): CA 56.445 56.445 59.111 -2.667 RESID 27 (E): CB 26.240 26.240 29.497 -3.257 RESID 27 (E): H 7.555 7.555 7.686 -0.131 RESID 28 (I): N 121.720 121.720 120.280 1.440 RESID 28 (I): HA 3.642 3.642 3.695 -0.053 RESID 28 (I): CA 62.355 62.355 65.073 -2.718 RESID 28 (I): CB 35.066 35.066 37.769 -2.703 RESID 28 (I): H 7.918 7.918 8.381 -0.463 RESID 29 (V): N 119.336 119.336 118.869 0.467 RESID 29 (V): HA 3.035 3.035 3.441 -0.406 RESID 29 (V): CA 64.607 64.607 66.719 -2.112 RESID 29 (V): CB 29.064 29.064 30.773 -1.708 RESID 29 (V): H 7.832 7.832 8.033 -0.201 RESID 30 (E): N 116.291 116.291 119.587 -3.296 RESID 30 (E): HA 3.877 3.877 4.044 -0.167 RESID 30 (E): CA 56.061 56.061 59.463 -3.402 RESID 30 (E): CB 26.111 26.111 29.084 -2.973 RESID 30 (E): H 7.405 7.405 7.680 -0.275 RESID 31 (D): N 120.811 120.811 119.412 1.399 RESID 31 (D): HA 4.374 4.374 4.468 -0.094 RESID 31 (D): CA 54.532 54.532 56.784 -2.252 RESID 31 (D): CB 37.285 37.285 40.840 -3.555 RESID 31 (D): H 8.471 8.471 8.125 0.346 RESID 32 (V): N 121.006 121.006 119.561 1.445 RESID 32 (V): HA 3.411 3.411 3.583 -0.172 RESID 32 (V): CA 64.215 64.215 64.989 -0.774 RESID 32 (V): CB 28.545 28.545 31.228 -2.683 RESID 32 (V): H 8.655 8.655 7.413 1.242 RESID 33 (R): N 122.143 122.143 121.499 0.644 RESID 33 (R): HA 3.493 3.493 3.956 -0.463 RESID 33 (R): CA 58.431 58.431 59.864 -1.433 RESID 33 (R): CB 27.232 27.232 29.877 -2.645 RESID 33 (R): H 8.507 8.507 8.285 0.222 RESID 34 (D): N 120.971 120.971 117.120 3.851 RESID 34 (D): HA 4.256 4.256 4.375 -0.119 RESID 34 (D): CA 55.100 55.100 57.178 -2.078 RESID 34 (D): CB 38.076 38.076 40.866 -2.790 RESID 34 (D): H 8.633 8.633 7.839 0.794 RESID 35 (E): N 119.918 119.918 119.147 0.771 RESID 35 (E): HA 4.064 4.064 4.066 -0.002 RESID 35 (E): CA 56.431 56.431 58.941 -2.510 RESID 35 (E): CB 26.860 26.860 29.260 -2.400 RESID 35 (E): H 8.184 8.184 7.802 0.382 RESID 36 (C): N 114.288 114.288 117.395 -3.107 RESID 36 (C): HA 4.374 4.374 4.575 -0.201 RESID 36 (C): CA 62.543 62.543 61.359 1.184 RESID 36 (C): CB 24.910 24.910 27.597 -2.687 RESID 36 (C): H 8.584 8.584 8.162 0.422 RESID 37 (S): N 114.987 114.987 117.665 -2.678 RESID 37 (S): HA 5.135 5.135 4.600 0.535 RESID 37 (S): CA 58.124 58.124 61.176 -3.052 RESID 37 (S): CB 60.481 60.481 62.762 -2.281 RESID 37 (S): H 8.164 8.164 8.438 -0.274 RESID 38 (K): N 119.574 119.574 120.862 -1.288 RESID 38 (K): HA 3.804 3.804 3.887 -0.083 RESID 38 (K): CA 55.490 55.490 58.276 -2.786 RESID 38 (K): CB 29.371 29.371 32.098 -2.727 RESID 38 (K): H 7.111 7.111 7.489 -0.378 RESID 39 (Y): N 116.372 116.372 115.151 1.221 RESID 39 (Y): HA 4.304 4.304 4.687 -0.383 RESID 39 (Y): CA 55.924 55.924 57.364 -1.440 RESID 39 (Y): CB 37.122 37.122 40.001 -2.879 RESID 39 (Y): H 7.576 7.576 7.649 -0.073 RESID 40 (G): N 103.718 103.718 105.360 -1.642 RESID 40 (G): CA 42.186 42.186 45.582 -3.396 RESID 40 (G): H 7.380 7.380 7.620 -0.240 RESID 41 (L): N 118.877 118.877 122.419 -3.542 RESID 41 (L): HA 4.332 4.332 4.847 -0.515 RESID 41 (L): CA 53.070 53.070 53.475 -0.405 RESID 41 (L): CB 39.959 39.959 43.099 -3.140 RESID 41 (L): H 8.260 8.260 8.863 -0.603 RESID 42 (V): N 127.032 127.032 127.347 -0.315 RESID 42 (V): HA 3.507 3.507 3.186 0.321 RESID 42 (V): CA 59.948 59.948 63.234 -3.286 RESID 42 (V): CB 30.002 30.002 31.511 -1.509 RESID 42 (V): H 8.598 8.598 8.594 0.004 RESID 43 (K): N 130.977 130.977 128.251 2.726 RESID 43 (K): HA 4.126 4.126 4.097 0.029 RESID 43 (K): CA 55.022 55.022 58.273 -3.251 RESID 43 (K): CB 32.093 32.093 33.209 -1.115 RESID 43 (K): H 9.307 9.307 8.505 0.802 RESID 44 (S): N 110.453 110.453 109.652 0.801 RESID 44 (S): HA 4.492 4.492 4.594 -0.102 RESID 44 (S): CA 55.890 55.890 57.862 -1.972 RESID 44 (S): CB 62.940 62.940 66.388 -3.448 RESID 44 (S): H 7.938 7.938 7.721 0.217 RESID 45 (I): N 118.542 118.542 119.957 -1.415 RESID 45 (I): HA 5.050 5.050 5.048 0.002 RESID 45 (I): CA 57.531 57.531 60.327 -2.796 RESID 45 (I): CB 40.320 40.320 41.864 -1.544 RESID 45 (I): H 8.136 8.136 8.314 -0.178 RESID 46 (E): N 125.456 125.456 124.587 0.869 RESID 46 (E): HA 4.700 4.700 4.740 -0.040 RESID 46 (E): CA 52.467 52.467 54.398 -1.931 RESID 46 (E): CB 30.763 30.763 32.557 -1.794 RESID 46 (E): H 9.364 9.364 9.234 0.130 RESID 47 (I): N 122.471 122.471 126.701 -4.230 RESID 47 (I): HA 4.705 4.705 4.667 0.038 RESID 47 (I): CA 56.335 56.335 58.644 -2.309 RESID 47 (I): CB 36.788 36.788 39.233 -2.445 RESID 47 (I): H 8.672 8.672 8.439 0.233 RESID 48 (P): CB 29.876 29.876 32.493 -2.617 RESID 49 (R): N 120.907 120.907 121.947 -1.040 RESID 49 (R): HA 4.707 4.707 4.748 -0.041 RESID 49 (R): CB 29.928 29.928 31.547 -1.619 RESID 49 (R): H 7.944 7.944 8.316 -0.372 RESID 50 (P): HA 4.392 4.392 4.419 -0.027 RESID 50 (P): CA 60.628 60.628 62.741 -2.113 RESID 50 (P): CB 29.626 29.626 32.369 -2.743 RESID 51 (V): N 121.425 121.425 123.229 -1.804 RESID 51 (V): HA 3.987 3.987 3.969 0.018 RESID 51 (V): CA 58.857 58.857 61.696 -2.839 RESID 51 (V): CB 32.238 32.238 33.380 -1.142 RESID 51 (V): H 7.992 7.992 8.522 -0.530 RESID 52 (D): N 127.160 127.160 124.838 2.322 RESID 52 (D): HA 4.237 4.237 4.444 -0.207 RESID 52 (D): CA 53.288 53.288 55.557 -2.269 RESID 52 (D): CB 37.950 37.950 39.360 -1.410 RESID 52 (D): H 8.746 8.746 8.640 0.106 RESID 53 (G): N 108.483 108.483 111.616 -3.133 RESID 53 (G): CA 42.974 42.974 44.912 -1.938 RESID 53 (G): H 8.589 8.589 8.438 0.151 RESID 54 (V): N 120.874 120.874 123.099 -2.225 RESID 54 (V): HA 4.159 4.159 4.366 -0.207 RESID 54 (V): CA 58.489 58.489 60.043 -1.554 RESID 54 (V): CB 32.033 32.033 33.418 -1.385 RESID 54 (V): H 7.804 7.804 7.209 0.595 RESID 55 (E): N 126.140 126.140 126.474 -0.334 RESID 55 (E): HA 4.173 4.173 4.254 -0.081 RESID 55 (E): CA 53.696 53.696 56.631 -2.935 RESID 55 (E): CB 26.760 26.760 30.204 -3.444 RESID 55 (E): H 8.578 8.578 8.627 -0.049 RESID 56 (V): N 124.648 124.648 115.880 8.768 RESID 56 (V): HA 4.355 4.355 4.462 -0.107 RESID 56 (V): CA 57.070 57.070 58.143 -1.073 RESID 56 (V): CB 29.806 29.806 32.695 -2.889 RESID 56 (V): H 7.661 7.661 7.803 -0.142 RESID 57 (P): HA 4.117 4.117 4.454 -0.337 RESID 57 (P): CA 61.241 61.241 63.045 -1.804 RESID 57 (P): CB 29.245 29.245 31.490 -2.245 RESID 58 (G): N 109.755 109.755 112.952 -3.197 RESID 58 (G): CA 42.847 42.847 45.285 -2.438 RESID 58 (G): H 8.577 8.577 8.720 -0.143 RESID 59 (C): N 118.400 118.400 119.442 -1.042 RESID 59 (C): HA 4.055 4.055 4.457 -0.402 RESID 59 (C): CA 59.324 59.324 60.266 -0.942 RESID 59 (C): CB 24.178 24.178 28.941 -4.763 RESID 59 (C): H 7.631 7.631 8.172 -0.541 RESID 60 (G): N 119.002 119.002 112.939 6.063 RESID 60 (G): CA 42.139 42.139 44.998 -2.859 RESID 60 (G): H 10.447 10.447 8.660 1.787 RESID 61 (K): N 122.250 122.250 119.786 2.464 RESID 61 (K): HA 4.331 4.331 4.881 -0.550 RESID 61 (K): CA 52.944 52.944 54.780 -1.836 RESID 61 (K): CB 33.173 33.173 34.127 -0.954 RESID 61 (K): H 8.233 8.233 7.319 0.914 RESID 62 (I): N 118.312 118.312 118.654 -0.342 RESID 62 (I): HA 4.296 4.296 4.967 -0.671 RESID 62 (I): CA 57.386 57.386 59.768 -2.382 RESID 62 (I): CB 39.003 39.003 42.344 -3.341 RESID 62 (I): H 7.272 7.272 8.173 -0.901 RESID 63 (F): N 125.445 125.445 123.608 1.837 RESID 63 (F): HA 5.300 5.300 5.355 -0.055 RESID 63 (F): CA 53.494 53.494 55.977 -2.483 RESID 63 (F): CB 39.791 39.791 42.296 -2.505 RESID 63 (F): H 8.876 8.876 8.741 0.135 RESID 64 (V): N 122.504 122.504 121.754 0.750 RESID 64 (V): HA 4.320 4.320 4.717 -0.397 RESID 64 (V): CA 58.528 58.528 61.556 -3.028 RESID 64 (V): CB 32.571 32.571 34.255 -1.684 RESID 64 (V): H 9.161 9.161 9.281 -0.120 RESID 65 (E): N 127.687 127.687 127.516 0.171 RESID 65 (E): HA 4.677 4.677 4.353 0.324 RESID 65 (E): CA 51.445 51.445 55.468 -4.023 RESID 65 (E): CB 28.559 28.559 31.114 -2.555 RESID 65 (E): H 8.601 8.601 8.591 0.010 RESID 66 (F): N 126.672 126.672 124.800 1.872 RESID 66 (F): HA 5.093 5.093 5.260 -0.167 RESID 66 (F): CA 55.185 55.185 57.189 -2.004 RESID 66 (F): CB 39.141 39.141 41.740 -2.599 RESID 66 (F): H 9.352 9.352 9.047 0.305 RESID 67 (T): N 109.616 109.616 115.102 -5.486 RESID 67 (T): HA 4.248 4.248 4.357 -0.109 RESID 67 (T): CA 60.963 60.963 62.559 -1.596 RESID 67 (T): CB 66.974 66.974 69.515 -2.541 RESID 67 (T): H 9.072 9.072 8.637 0.435 RESID 68 (S): N 111.776 111.776 114.062 -2.286 RESID 68 (S): HA 4.922 4.922 5.003 -0.081 RESID 68 (S): CA 53.411 53.411 57.663 -4.252 RESID 68 (S): CB 63.507 63.507 66.260 -2.753 RESID 68 (S): H 7.511 7.511 7.688 -0.177 RESID 69 (V): N 123.476 123.476 123.229 0.247 RESID 69 (V): HA 3.405 3.405 3.997 -0.592 RESID 69 (V): CA 62.588 62.588 64.591 -2.003 RESID 69 (V): CB 28.878 28.878 31.558 -2.680 RESID 69 (V): H 8.854 8.854 8.833 0.021 RESID 70 (F): N 119.530 119.530 120.020 -0.490 RESID 70 (F): HA 4.229 4.229 4.110 0.119 RESID 70 (F): CA 57.902 57.902 62.963 -5.061 RESID 70 (F): CB 36.263 36.263 37.587 -1.324 RESID 70 (F): H 7.673 7.673 8.216 -0.543 RESID 71 (D): N 120.024 120.024 120.249 -0.225 RESID 71 (D): HA 4.176 4.176 4.511 -0.335 RESID 71 (D): CA 54.306 54.306 57.704 -3.398 RESID 71 (D): CB 37.867 37.867 39.992 -2.125 RESID 71 (D): H 7.585 7.585 8.653 -1.068 RESID 72 (C): N 119.689 119.689 118.799 0.890 RESID 72 (C): HA 2.796 2.796 3.099 -0.303 RESID 72 (C): CA 57.147 57.147 62.788 -5.641 RESID 72 (C): CB 25.349 25.349 27.460 -2.111 RESID 72 (C): H 7.087 7.087 7.772 -0.685 RESID 73 (Q): N 117.350 117.350 118.770 -1.420 RESID 73 (Q): HA 4.406 4.406 4.166 0.240 RESID 73 (Q): CA 56.361 56.361 58.989 -2.628 RESID 73 (Q): CB 26.883 26.883 28.741 -1.858 RESID 73 (Q): H 8.478 8.478 8.155 0.323 RESID 74 (K): N 119.692 119.692 119.168 0.524 RESID 74 (K): HA 3.774 3.774 4.088 -0.314 RESID 74 (K): CA 56.827 56.827 58.805 -1.978 RESID 74 (K): CB 29.502 29.502 32.410 -2.908 RESID 74 (K): H 7.468 7.468 7.860 -0.392 RESID 75 (A): N 124.287 124.287 123.556 0.731 RESID 75 (A): HA 2.595 2.595 3.614 -1.019 RESID 75 (A): CA 51.696 51.696 55.041 -3.345 RESID 75 (A): CB 17.091 17.091 18.068 -0.977 RESID 75 (A): H 7.549 7.549 8.195 -0.646 RESID 76 (M): N 118.919 118.919 117.279 1.640 RESID 76 (M): HA 3.490 3.490 3.732 -0.242 RESID 76 (M): CA 56.956 56.956 59.191 -2.236 RESID 76 (M): CB 28.966 28.966 31.495 -2.529 RESID 76 (M): H 8.700 8.700 8.279 0.421 RESID 77 (Q): N 118.282 118.282 117.289 0.993 RESID 77 (Q): HA 3.856 3.856 4.074 -0.218 RESID 77 (Q): CA 55.700 55.700 58.396 -2.696 RESID 77 (Q): CB 25.781 25.781 28.191 -2.410 RESID 77 (Q): H 7.798 7.798 7.740 0.058 RESID 78 (G): N 106.137 106.137 107.743 -1.606 RESID 78 (G): CA 43.748 43.748 46.430 -2.682 RESID 78 (G): H 7.797 7.797 7.681 0.116 RESID 79 (L): N 118.753 118.753 118.688 0.065 RESID 79 (L): HA 4.190 4.190 4.641 -0.451 RESID 79 (L): CA 53.263 53.263 53.768 -0.505 RESID 79 (L): CB 40.914 40.914 42.443 -1.528 RESID 79 (L): H 8.039 8.039 7.576 0.463 RESID 80 (T): N 114.360 114.360 117.602 -3.242 RESID 80 (T): HA 3.550 3.550 4.077 -0.527 RESID 80 (T): CA 63.539 63.539 64.655 -1.116 RESID 80 (T): CB 66.102 66.102 68.550 -2.448 RESID 80 (T): H 7.177 7.177 7.325 -0.148 RESID 81 (G): N 115.554 115.554 114.697 0.857 RESID 81 (G): CA 42.993 42.993 45.127 -2.134 RESID 81 (G): H 8.680 8.680 8.366 0.314 RESID 82 (R): N 120.945 120.945 121.122 -0.177 RESID 82 (R): HA 4.093 4.093 4.422 -0.329 RESID 82 (R): CA 53.446 53.446 55.733 -2.287 RESID 82 (R): CB 28.148 28.148 31.481 -3.333 RESID 82 (R): H 7.520 7.520 7.914 -0.394 RESID 83 (K): N 121.584 121.584 119.971 1.613 RESID 83 (K): HA 5.008 5.008 5.139 -0.131 RESID 83 (K): CA 52.722 52.722 55.472 -2.750 RESID 83 (K): CB 31.590 31.590 33.212 -1.622 RESID 83 (K): H 8.165 8.165 8.548 -0.383 RESID 84 (F): N 125.104 125.104 122.233 2.871 RESID 84 (F): HA 4.437 4.437 4.686 -0.249 RESID 84 (F): CA 54.773 54.773 57.164 -2.391 RESID 84 (F): CB 39.087 39.087 38.740 0.347 RESID 84 (F): H 8.656 8.656 8.751 -0.095 RESID 85 (A): N 127.849 127.849 121.130 6.719 RESID 85 (A): HA 3.768 3.768 4.250 -0.482 RESID 85 (A): CA 51.048 51.048 53.017 -1.969 RESID 85 (A): CB 14.121 14.121 19.377 -5.256 RESID 85 (A): H 8.831 8.831 7.821 1.010 RESID 86 (N): N 113.065 113.065 115.948 -2.883 RESID 86 (N): HA 4.359 4.359 4.762 -0.403 RESID 86 (N): CA 51.409 51.409 53.690 -2.281 RESID 86 (N): CB 35.722 35.722 39.893 -4.171 RESID 86 (N): H 8.406 8.406 8.485 -0.079 RESID 87 (R): N 121.167 121.167 120.097 1.070 RESID 87 (R): HA 4.521 4.521 4.688 -0.167 RESID 87 (R): CA 52.786 52.786 54.141 -1.355 RESID 87 (R): CB 29.880 29.880 33.570 -3.690 RESID 87 (R): H 8.250 8.250 8.079 0.171 RESID 88 (V): N 121.437 121.437 122.011 -0.574 RESID 88 (V): HA 4.274 4.274 4.083 0.191 RESID 88 (V): CA 59.281 59.281 63.006 -3.725 RESID 88 (V): CB 30.290 30.290 31.517 -1.226 RESID 88 (V): H 8.279 8.279 8.444 -0.165 RESID 89 (V): N 127.754 127.754 127.994 -0.240 RESID 89 (V): HA 4.112 4.112 4.032 0.080 RESID 89 (V): CA 61.131 61.131 62.597 -1.466 RESID 89 (V): CB 30.108 30.108 32.703 -2.595 RESID 89 (V): H 8.601 8.601 8.457 0.144 RESID 90 (V): N 127.874 127.874 123.435 4.439 RESID 90 (V): HA 4.321 4.321 4.273 0.048 RESID 90 (V): CA 58.489 58.489 59.952 -1.463 RESID 90 (V): CB 32.346 32.346 34.478 -2.132 RESID 90 (V): H 7.866 7.866 7.980 -0.114 RESID 91 (T): N 114.187 114.187 117.159 -2.972 RESID 91 (T): HA 5.528 5.528 5.260 0.268 RESID 91 (T): CA 56.193 56.193 59.496 -3.303 RESID 91 (T): CB 69.553 69.553 70.688 -1.135 RESID 91 (T): H 8.119 8.119 8.166 -0.047 RESID 92 (K): N 116.111 116.111 124.260 -8.149 RESID 92 (K): HA 4.346 4.346 4.469 -0.123 RESID 92 (K): CA 52.654 52.654 53.440 -0.786 RESID 92 (K): CB 33.887 33.887 37.754 -3.867 RESID 92 (K): H 8.199 8.199 8.564 -0.365 RESID 93 (Y): N 121.017 121.017 118.769 2.248 RESID 93 (Y): HA 4.960 4.960 5.053 -0.093 RESID 93 (Y): CA 56.410 56.410 59.019 -2.609 RESID 93 (Y): CB 36.540 36.540 39.733 -3.193 RESID 93 (Y): H 8.450 8.450 8.416 0.034 RESID 94 (C): N 119.566 119.566 118.982 0.584 RESID 94 (C): HA 4.812 4.812 4.762 0.050 RESID 94 (C): CA 54.001 54.001 57.454 -3.453 RESID 94 (C): CB 27.586 27.586 30.844 -3.258 RESID 94 (C): H 8.614 8.614 8.677 -0.063 RESID 95 (D): N 128.707 128.707 120.788 7.919 RESID 95 (D): HA 4.837 4.837 5.099 -0.262 RESID 95 (D): CA 50.010 50.010 52.050 -2.040 RESID 95 (D): CB 39.716 39.716 41.288 -1.571 RESID 95 (D): H 8.969 8.969 8.895 0.074 RESID 96 (P): CB 29.735 29.735 32.520 -2.785 RESID 97 (D): N 118.102 118.102 118.915 -0.813 RESID 97 (D): HA 4.429 4.429 4.505 -0.076 RESID 97 (D): CA 55.041 55.041 57.762 -2.721 RESID 97 (D): CB 37.759 37.759 40.584 -2.825 RESID 97 (D): H 8.189 8.189 8.717 -0.528 RESID 98 (S): N 116.394 116.394 112.254 4.140 RESID 98 (S): HA 3.961 3.961 4.306 -0.345 RESID 98 (S): CA 59.519 59.519 60.322 -0.803 RESID 98 (S): H 7.792 7.792 8.502 -0.710 RESID 99 (Y): N 121.890 121.890 123.699 -1.809 RESID 99 (Y): HA 3.742 3.742 4.238 -0.496 RESID 99 (Y): CA 58.797 58.797 60.708 -1.911 RESID 99 (Y): CB 36.175 36.175 39.323 -3.148 RESID 99 (Y): H 7.625 7.625 7.574 0.051 RESID 100 (H): N 118.065 118.065 116.548 1.517 RESID 100 (H): HA 4.130 4.130 4.499 -0.369 RESID 100 (H): CA 55.608 55.608 58.194 -2.586 RESID 100 (H): CB 25.794 25.794 30.195 -4.401 RESID 100 (H): H 8.425 8.425 7.583 0.842 RESID 101 (R): N 116.756 116.756 119.111 -2.355 RESID 101 (R): HA 4.101 4.101 4.429 -0.328 RESID 101 (R): CA 53.641 53.641 55.071 -1.429 RESID 101 (R): CB 28.109 28.109 30.833 -2.724 RESID 101 (R): H 7.406 7.406 7.732 -0.326 RESID 102 (R): N 115.254 115.254 121.298 -6.044 RESID 102 (R): HA 2.300 2.300 3.251 -0.951 RESID 102 (R): CA 53.586 53.586 55.364 -1.778 RESID 102 (R): CB 25.084 25.084 29.132 -4.048 RESID 102 (R): H 7.297 7.297 8.336 -1.039 RESID 103 (D): N 119.588 119.588 124.027 -4.439 RESID 103 (D): HA 4.346 4.346 4.604 -0.258 RESID 103 (D): CA 49.581 49.581 52.774 -3.193 RESID 103 (D): CB 37.749 37.749 40.871 -3.122 RESID 103 (D): H 7.467 7.467 7.554 -0.087 RESID 104 (F): N 120.438 120.438 119.358 1.080 RESID 104 (F): HA 4.340 4.340 4.556 -0.216 RESID 104 (F): CA 52.701 52.701 56.971 -4.270 RESID 104 (F): CB 36.842 36.842 39.166 -2.324 RESID 104 (F): H 7.138 7.138 7.437 -0.299 N HA C CA CB H RESID 3 (H): 2.834 0.139 ----- -2.830 -4.457 0.420 RESID 4 (P): ----- -1.565 ----- -2.944 -1.679 ----- RESID 5 (T): -0.456 -0.145 ----- -2.771 -1.262 -1.590 RESID 6 (E): -5.144 -0.145 ----- -3.549 -3.606 1.454 RESID 7 (V): 6.809 -0.187 ----- -0.903 -4.756 0.691 RESID 8 (L): 3.807 -0.631 ----- -3.261 -1.388 0.258 RESID 9 (C): -0.403 -0.106 ----- -2.438 -3.417 -0.261 RESID 10 (L): 3.467 -0.644 ----- -1.837 -4.246 0.296 RESID 11 (M): 2.091 -0.263 ----- -1.114 -1.741 0.647 RESID 12 (N): 0.657 -0.002 ----- -3.077 -0.993 -0.293 RESID 13 (M): 0.208 -0.388 ----- -3.134 -1.653 0.347 RESID 14 (V): -3.277 0.299 ----- -5.072 -0.391 -1.090 RESID 15 (L): 5.098 -0.114 ----- -2.896 -4.554 0.107 RESID 16 (P): ----- -0.609 ----- -7.769 -2.426 ----- RESID 17 (E): 3.648 -0.425 ----- -1.694 -2.673 -0.567 RESID 18 (E): -6.462 -0.632 ----- 0.488 -4.798 1.010 RESID 19 (L): -6.887 -0.306 ----- -3.194 -1.961 -0.517 RESID 20 (L): 1.933 -0.484 ----- -0.707 -2.497 -0.773 RESID 21 (D): -1.377 0.031 ----- -4.228 -0.319 0.001 RESID 22 (D): 1.094 0.018 ----- -1.877 -2.781 0.500 RESID 23 (E): 0.625 -0.009 ----- -2.396 -3.003 -0.481 RESID 24 (E): 1.858 -0.125 ----- -2.593 -2.941 -0.087 RESID 25 (Y): -0.903 -0.081 ----- -2.552 -2.479 0.318 RESID 26 (E): -1.009 -0.493 ----- -2.692 -3.491 -0.088 RESID 27 (E): -1.194 -0.160 ----- -2.667 -3.257 -0.131 RESID 28 (I): 1.440 -0.053 ----- -2.718 -2.703 -0.463 RESID 29 (V): 0.467 -0.406 ----- -2.112 -1.708 -0.201 RESID 30 (E): -3.296 -0.167 ----- -3.402 -2.973 -0.275 RESID 31 (D): 1.399 -0.094 ----- -2.252 -3.555 0.346 RESID 32 (V): 1.445 -0.172 ----- -0.774 -2.683 1.242 RESID 33 (R): 0.644 -0.463 ----- -1.433 -2.645 0.222 RESID 34 (D): 3.851 -0.119 ----- -2.078 -2.790 0.794 RESID 35 (E): 0.771 -0.002 ----- -2.510 -2.400 0.382 RESID 36 (C): -3.107 -0.201 ----- 1.184 -2.687 0.422 RESID 37 (S): -2.678 0.535 ----- -3.052 -2.281 -0.274 RESID 38 (K): -1.288 -0.083 ----- -2.786 -2.727 -0.378 RESID 39 (Y): 1.221 -0.383 ----- -1.440 -2.879 -0.073 RESID 40 (G): -1.642 ----- ----- -3.396 ----- -0.240 RESID 41 (L): -3.542 -0.515 ----- -0.405 -3.140 -0.603 RESID 42 (V): -0.315 0.321 ----- -3.286 -1.509 0.004 RESID 43 (K): 2.726 0.029 ----- -3.251 -1.115 0.802 RESID 44 (S): 0.801 -0.102 ----- -1.972 -3.448 0.217 RESID 45 (I): -1.415 0.002 ----- -2.796 -1.544 -0.178 RESID 46 (E): 0.869 -0.040 ----- -1.931 -1.794 0.130 RESID 47 (I): -4.230 0.038 ----- -2.309 -2.445 0.233 RESID 48 (P): ----- ----- ----- ----- -2.617 ----- RESID 49 (R): -1.040 -0.041 ----- ----- -1.619 -0.372 RESID 50 (P): ----- -0.027 ----- -2.113 -2.743 ----- RESID 51 (V): -1.804 0.018 ----- -2.839 -1.142 -0.530 RESID 52 (D): 2.322 -0.207 ----- -2.269 -1.410 0.106 RESID 53 (G): -3.133 ----- ----- -1.938 ----- 0.151 RESID 54 (V): -2.225 -0.207 ----- -1.554 -1.385 0.595 RESID 55 (E): -0.334 -0.081 ----- -2.935 -3.444 -0.049 RESID 56 (V): 8.768 -0.107 ----- -1.073 -2.889 -0.142 RESID 57 (P): ----- -0.337 ----- -1.804 -2.245 ----- RESID 58 (G): -3.197 ----- ----- -2.438 ----- -0.143 RESID 59 (C): -1.042 -0.402 ----- -0.942 -4.763 -0.541 RESID 60 (G): 6.063 ----- ----- -2.859 ----- 1.787 RESID 61 (K): 2.464 -0.550 ----- -1.836 -0.954 0.914 RESID 62 (I): -0.342 -0.671 ----- -2.382 -3.341 -0.901 RESID 63 (F): 1.837 -0.055 ----- -2.483 -2.505 0.135 RESID 64 (V): 0.750 -0.397 ----- -3.028 -1.684 -0.120 RESID 65 (E): 0.171 0.324 ----- -4.023 -2.555 0.010 RESID 66 (F): 1.872 -0.167 ----- -2.004 -2.599 0.305 RESID 67 (T): -5.486 -0.109 ----- -1.596 -2.541 0.435 RESID 68 (S): -2.286 -0.081 ----- -4.252 -2.753 -0.177 RESID 69 (V): 0.247 -0.592 ----- -2.003 -2.680 0.021 RESID 70 (F): -0.490 0.119 ----- -5.061 -1.324 -0.543 RESID 71 (D): -0.225 -0.335 ----- -3.398 -2.125 -1.068 RESID 72 (C): 0.890 -0.303 ----- -5.641 -2.111 -0.685 RESID 73 (Q): -1.420 0.240 ----- -2.628 -1.858 0.323 RESID 74 (K): 0.524 -0.314 ----- -1.978 -2.908 -0.392 RESID 75 (A): 0.731 -1.019 ----- -3.345 -0.977 -0.646 RESID 76 (M): 1.640 -0.242 ----- -2.236 -2.529 0.421 RESID 77 (Q): 0.993 -0.218 ----- -2.696 -2.410 0.058 RESID 78 (G): -1.606 ----- ----- -2.682 ----- 0.116 RESID 79 (L): 0.065 -0.451 ----- -0.505 -1.528 0.463 RESID 80 (T): -3.242 -0.527 ----- -1.116 -2.448 -0.148 RESID 81 (G): 0.857 ----- ----- -2.134 ----- 0.314 RESID 82 (R): -0.177 -0.329 ----- -2.287 -3.333 -0.394 RESID 83 (K): 1.613 -0.131 ----- -2.750 -1.622 -0.383 RESID 84 (F): 2.871 -0.249 ----- -2.391 0.347 -0.095 RESID 85 (A): 6.719 -0.482 ----- -1.969 -5.256 1.010 RESID 86 (N): -2.883 -0.403 ----- -2.281 -4.171 -0.079 RESID 87 (R): 1.070 -0.167 ----- -1.355 -3.690 0.171 RESID 88 (V): -0.574 0.191 ----- -3.725 -1.226 -0.165 RESID 89 (V): -0.240 0.080 ----- -1.466 -2.595 0.144 RESID 90 (V): 4.439 0.048 ----- -1.463 -2.132 -0.114 RESID 91 (T): -2.972 0.268 ----- -3.303 -1.135 -0.047 RESID 92 (K): -8.149 -0.123 ----- -0.786 -3.867 -0.365 RESID 93 (Y): 2.248 -0.093 ----- -2.609 -3.193 0.034 RESID 94 (C): 0.584 0.050 ----- -3.453 -3.258 -0.063 RESID 95 (D): 7.919 -0.262 ----- -2.040 -1.571 0.074 RESID 96 (P): ----- ----- ----- ----- -2.785 ----- RESID 97 (D): -0.813 -0.076 ----- -2.721 -2.825 -0.528 RESID 98 (S): 4.140 -0.345 ----- -0.803 ----- -0.710 RESID 99 (Y): -1.809 -0.496 ----- -1.911 -3.148 0.051 RESID 100 (H): 1.517 -0.369 ----- -2.586 -4.401 0.842 RESID 101 (R): -2.355 -0.328 ----- -1.429 -2.724 -0.326 RESID 102 (R): -6.044 -0.951 ----- -1.778 -4.048 -1.039 RESID 103 (D): -4.439 -0.258 ----- -3.193 -3.122 -0.087 RESID 104 (F): 1.080 -0.216 ----- -4.270 -2.324 -0.299 DATA CS_STAT_INFO N RMS: 3.059 ppm Count: 96 Average Difference: -0.075 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 94 Average Difference: 0.216 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.707 ppm Count: 100 Average Difference: 2.427 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 2.759 ppm Count: 95 Average Difference: 2.547 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 96 Average Difference: 0.004 +/- 0.547 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.675 -2.218 RESID 3 (H): N 118.891 118.891 119.103 -0.212 RESID 3 (H): HA 4.833 4.833 4.597 0.236 RESID 3 (H): CA 50.518 50.518 53.465 -2.947 RESID 3 (H): CB 26.412 26.412 29.240 -2.828 RESID 3 (H): H 8.079 8.079 8.188 -0.109 RESID 4 (P): HA 2.016 2.016 3.123 -1.107 RESID 4 (P): CA 59.967 59.967 62.399 -2.432 RESID 4 (P): CB 29.938 29.938 31.650 -1.712 RESID 5 (T): N 113.236 113.236 114.945 -1.709 RESID 5 (T): HA 4.430 4.430 4.546 -0.116 RESID 5 (T): CA 56.748 56.748 59.638 -2.890 RESID 5 (T): CB 69.859 69.859 71.606 -1.747 RESID 5 (T): H 6.242 6.242 7.899 -1.657 RESID 6 (E): N 114.417 114.417 119.217 -4.800 RESID 6 (E): HA 4.175 4.175 4.387 -0.212 RESID 6 (E): CA 55.424 55.424 57.493 -2.069 RESID 6 (E): CB 26.129 26.129 29.166 -3.037 RESID 6 (E): H 10.185 10.185 8.834 1.351 RESID 7 (V): N 119.290 119.290 113.453 5.837 RESID 7 (V): HA 5.038 5.038 5.042 -0.004 RESID 7 (V): CA 58.276 58.276 59.219 -0.943 RESID 7 (V): CB 30.522 30.522 35.379 -4.857 RESID 7 (V): H 8.270 8.270 7.372 0.898 RESID 8 (L): N 130.138 130.138 125.102 5.036 RESID 8 (L): HA 4.641 4.641 5.290 -0.649 RESID 8 (L): CA 49.788 49.788 53.428 -3.640 RESID 8 (L): CB 43.885 43.885 46.120 -2.235 RESID 8 (L): H 9.316 9.316 9.165 0.151 RESID 9 (C): N 123.769 123.769 126.053 -2.284 RESID 9 (C): HA 5.039 5.039 4.847 0.192 RESID 9 (C): CA 53.248 53.248 58.304 -5.056 RESID 9 (C): CB 26.228 26.228 27.978 -1.750 RESID 9 (C): H 8.902 8.902 9.281 -0.379 RESID 10 (L): N 127.313 127.313 125.052 2.261 RESID 10 (L): HA 4.584 4.584 4.506 0.078 RESID 10 (L): CA 51.368 51.368 53.431 -2.063 RESID 10 (L): CB 40.709 40.709 42.301 -1.592 RESID 10 (L): H 9.203 9.203 8.771 0.432 RESID 11 (M): N 124.158 124.158 122.596 1.562 RESID 11 (M): HA 4.481 4.481 4.517 -0.036 RESID 11 (M): CA 52.655 52.655 56.123 -3.468 RESID 11 (M): CB 33.156 33.156 34.514 -1.359 RESID 11 (M): H 9.161 9.161 7.935 1.226 RESID 12 (N): N 114.067 114.067 113.562 0.505 RESID 12 (N): HA 4.281 4.281 4.287 -0.006 RESID 12 (N): CA 51.685 51.685 54.645 -2.960 RESID 12 (N): CB 35.314 35.314 36.855 -1.541 RESID 12 (N): H 8.842 8.842 8.909 -0.067 RESID 13 (M): N 118.202 118.202 117.912 0.290 RESID 13 (M): HA 3.952 3.952 4.270 -0.318 RESID 13 (M): CA 55.132 55.132 58.157 -3.026 RESID 13 (M): CB 31.944 31.944 33.476 -1.532 RESID 13 (M): H 8.519 8.519 8.113 0.406 RESID 14 (V): N 110.436 110.436 111.626 -1.190 RESID 14 (V): HA 4.452 4.452 4.621 -0.169 RESID 14 (V): CA 55.821 55.821 60.299 -4.478 RESID 14 (V): CB 32.754 32.754 33.258 -0.504 RESID 14 (V): H 6.949 6.949 7.536 -0.587 RESID 15 (L): N 123.248 123.248 121.067 2.181 RESID 15 (L): HA 4.779 4.779 4.802 -0.023 RESID 15 (L): CA 48.881 48.881 51.359 -2.478 RESID 15 (L): CB 39.500 39.500 41.229 -1.729 RESID 15 (L): H 8.346 8.346 8.885 -0.539 RESID 16 (P): HA 3.883 3.883 4.463 -0.580 RESID 16 (P): CA 56.106 56.106 64.381 -8.275 RESID 16 (P): CB 29.513 29.513 32.036 -2.523 RESID 17 (E): N 119.496 119.496 114.492 5.004 RESID 17 (E): HA 4.111 4.111 4.508 -0.397 RESID 17 (E): CA 54.495 54.495 56.318 -1.823 RESID 17 (E): CB 26.888 26.888 29.184 -2.296 RESID 17 (E): H 7.754 7.754 8.541 -0.787 RESID 18 (E): N 112.697 112.697 119.742 -7.045 RESID 18 (E): HA 3.978 3.978 4.366 -0.388 RESID 18 (E): CA 56.285 56.285 57.066 -0.780 RESID 18 (E): CB 26.076 26.076 30.917 -4.841 RESID 18 (E): H 8.975 8.975 7.780 1.195 RESID 19 (L): N 113.096 113.096 122.588 -9.492 RESID 19 (L): HA 4.419 4.419 4.347 0.072 RESID 19 (L): CA 50.949 50.949 55.355 -4.406 RESID 19 (L): CB 40.343 40.343 40.393 -0.050 RESID 19 (L): H 7.266 7.266 7.758 -0.492 RESID 20 (L): N 119.130 119.130 118.670 0.460 RESID 20 (L): HA 4.038 4.038 4.548 -0.510 RESID 20 (L): CA 54.002 54.002 54.714 -0.712 RESID 20 (L): CB 40.266 40.266 43.666 -3.400 RESID 20 (L): H 7.102 7.102 7.999 -0.897 RESID 21 (D): N 120.713 120.713 120.601 0.112 RESID 21 (D): HA 4.607 4.607 4.836 -0.229 RESID 21 (D): CA 50.806 50.806 53.766 -2.960 RESID 21 (D): CB 40.567 40.567 43.817 -3.250 RESID 21 (D): H 8.071 8.071 7.741 0.330 RESID 22 (D): N 126.353 126.353 125.054 1.299 RESID 22 (D): HA 4.242 4.242 4.358 -0.116 RESID 22 (D): CA 55.650 55.650 56.506 -0.856 RESID 22 (D): CB 38.083 38.083 41.371 -3.288 RESID 22 (D): H 8.835 8.835 8.880 -0.045 RESID 23 (E): N 119.623 119.623 119.248 0.375 RESID 23 (E): HA 4.066 4.066 4.137 -0.071 RESID 23 (E): CA 56.840 56.840 59.109 -2.269 RESID 23 (E): CB 26.412 26.412 29.515 -3.103 RESID 23 (E): H 8.177 8.177 8.344 -0.167 RESID 24 (E): N 121.959 121.959 120.891 1.068 RESID 24 (E): HA 3.996 3.996 4.307 -0.311 RESID 24 (E): CA 56.361 56.361 59.091 -2.730 RESID 24 (E): CB 26.457 26.457 29.185 -2.728 RESID 24 (E): H 8.218 8.218 8.518 -0.300 RESID 25 (Y): N 119.522 119.522 119.815 -0.293 RESID 25 (Y): HA 3.951 3.951 4.094 -0.143 RESID 25 (Y): CA 59.647 59.647 61.564 -1.917 RESID 25 (Y): CB 36.005 36.005 38.565 -2.560 RESID 25 (Y): H 8.694 8.694 7.844 0.850 RESID 26 (E): N 116.410 116.410 117.522 -1.112 RESID 26 (E): HA 3.702 3.702 4.025 -0.323 RESID 26 (E): CA 56.329 56.329 58.696 -2.367 RESID 26 (E): CB 26.178 26.178 29.636 -3.458 RESID 26 (E): H 7.852 7.852 7.748 0.104 RESID 27 (E): N 118.895 118.895 120.716 -1.821 RESID 27 (E): HA 3.921 3.921 4.004 -0.083 RESID 27 (E): CA 56.445 56.445 59.437 -2.992 RESID 27 (E): CB 26.240 26.240 29.536 -3.296 RESID 27 (E): H 7.555 7.555 7.616 -0.061 RESID 28 (I): N 121.720 121.720 118.142 3.578 RESID 28 (I): HA 3.642 3.642 3.669 -0.027 RESID 28 (I): CA 62.355 62.355 64.823 -2.468 RESID 28 (I): CB 35.066 35.066 37.684 -2.618 RESID 28 (I): H 7.918 7.918 7.813 0.105 RESID 29 (V): N 119.336 119.336 119.720 -0.384 RESID 29 (V): HA 3.035 3.035 3.586 -0.551 RESID 29 (V): CA 64.607 64.607 66.001 -1.394 RESID 29 (V): CB 29.064 29.064 31.038 -1.974 RESID 29 (V): H 7.832 7.832 7.277 0.555 RESID 30 (E): N 116.291 116.291 119.828 -3.537 RESID 30 (E): HA 3.877 3.877 3.970 -0.093 RESID 30 (E): CA 56.061 56.061 59.784 -3.723 RESID 30 (E): CB 26.111 26.111 29.050 -2.939 RESID 30 (E): H 7.405 7.405 8.222 -0.817 RESID 31 (D): N 120.811 120.811 119.615 1.196 RESID 31 (D): HA 4.374 4.374 4.367 0.007 RESID 31 (D): CA 54.532 54.532 57.646 -3.114 RESID 31 (D): CB 37.285 37.285 40.961 -3.676 RESID 31 (D): H 8.471 8.471 8.120 0.351 RESID 32 (V): N 121.006 121.006 119.053 1.953 RESID 32 (V): HA 3.411 3.411 3.539 -0.128 RESID 32 (V): CA 64.215 64.215 64.400 -0.185 RESID 32 (V): CB 28.545 28.545 31.782 -3.237 RESID 32 (V): H 8.655 8.655 7.081 1.574 RESID 33 (R): N 122.143 122.143 121.195 0.948 RESID 33 (R): HA 3.493 3.493 3.874 -0.381 RESID 33 (R): CA 58.431 58.431 59.854 -1.423 RESID 33 (R): CB 27.232 27.232 29.904 -2.672 RESID 33 (R): H 8.507 8.507 8.168 0.339 RESID 34 (D): N 120.971 120.971 117.336 3.635 RESID 34 (D): HA 4.256 4.256 4.327 -0.071 RESID 34 (D): CA 55.100 55.100 57.315 -2.215 RESID 34 (D): CB 38.076 38.076 40.961 -2.885 RESID 34 (D): H 8.633 8.633 8.048 0.585 RESID 35 (E): N 119.918 119.918 117.818 2.100 RESID 35 (E): HA 4.064 4.064 4.185 -0.121 RESID 35 (E): CA 56.431 56.431 58.762 -2.331 RESID 35 (E): CB 26.860 26.860 29.513 -2.653 RESID 35 (E): H 8.184 8.184 7.481 0.703 RESID 36 (C): N 114.288 114.288 118.585 -4.297 RESID 36 (C): HA 4.374 4.374 4.741 -0.367 RESID 36 (C): CA 62.543 62.543 61.298 1.245 RESID 36 (C): CB 24.910 24.910 27.844 -2.934 RESID 36 (C): H 8.584 8.584 8.236 0.348 RESID 37 (S): N 114.987 114.987 117.031 -2.044 RESID 37 (S): HA 5.135 5.135 4.575 0.560 RESID 37 (S): CA 58.124 58.124 61.775 -3.651 RESID 37 (S): CB 60.481 60.481 62.897 -2.416 RESID 37 (S): H 8.164 8.164 7.887 0.277 RESID 38 (K): N 119.574 119.574 121.002 -1.428 RESID 38 (K): HA 3.804 3.804 3.989 -0.185 RESID 38 (K): CA 55.490 55.490 58.489 -2.999 RESID 38 (K): CB 29.371 29.371 32.195 -2.824 RESID 38 (K): H 7.111 7.111 7.619 -0.508 RESID 39 (Y): N 116.372 116.372 115.895 0.477 RESID 39 (Y): HA 4.304 4.304 4.657 -0.353 RESID 39 (Y): CA 55.924 55.924 57.571 -1.647 RESID 39 (Y): CB 37.122 37.122 39.572 -2.450 RESID 39 (Y): H 7.576 7.576 7.945 -0.369 RESID 40 (G): N 103.718 103.718 105.652 -1.934 RESID 40 (G): CA 42.186 42.186 45.439 -3.253 RESID 40 (G): H 7.380 7.380 7.562 -0.182 RESID 41 (L): N 118.877 118.877 123.045 -4.168 RESID 41 (L): HA 4.332 4.332 4.903 -0.571 RESID 41 (L): CA 53.070 53.070 53.341 -0.271 RESID 41 (L): CB 39.959 39.959 44.031 -4.072 RESID 41 (L): H 8.260 8.260 8.895 -0.635 RESID 42 (V): N 127.032 127.032 127.350 -0.318 RESID 42 (V): HA 3.507 3.507 3.752 -0.245 RESID 42 (V): CA 59.948 59.948 63.037 -3.089 RESID 42 (V): CB 30.002 30.002 31.720 -1.718 RESID 42 (V): H 8.598 8.598 8.846 -0.248 RESID 43 (K): N 130.977 130.977 128.098 2.879 RESID 43 (K): HA 4.126 4.126 4.054 0.072 RESID 43 (K): CA 55.022 55.022 58.490 -3.468 RESID 43 (K): CB 32.093 32.093 33.160 -1.067 RESID 43 (K): H 9.307 9.307 8.602 0.705 RESID 44 (S): N 110.453 110.453 108.280 2.173 RESID 44 (S): HA 4.492 4.492 4.627 -0.135 RESID 44 (S): CA 55.890 55.890 57.262 -1.372 RESID 44 (S): CB 62.940 62.940 64.633 -1.693 RESID 44 (S): H 7.938 7.938 7.647 0.291 RESID 45 (I): N 118.542 118.542 120.045 -1.503 RESID 45 (I): HA 5.050 5.050 4.715 0.335 RESID 45 (I): CA 57.531 57.531 60.712 -3.181 RESID 45 (I): CB 40.320 40.320 41.409 -1.089 RESID 45 (I): H 8.136 8.136 8.367 -0.231 RESID 46 (E): N 125.456 125.456 127.093 -1.637 RESID 46 (E): HA 4.700 4.700 4.764 -0.064 RESID 46 (E): CA 52.467 52.467 54.608 -2.141 RESID 46 (E): CB 30.763 30.763 31.583 -0.820 RESID 46 (E): H 9.364 9.364 9.188 0.176 RESID 47 (I): N 122.471 122.471 127.346 -4.875 RESID 47 (I): HA 4.705 4.705 4.541 0.164 RESID 47 (I): CA 56.335 56.335 58.134 -1.799 RESID 47 (I): CB 36.788 36.788 38.491 -1.703 RESID 47 (I): H 8.672 8.672 8.426 0.246 RESID 48 (P): CB 29.876 29.876 31.886 -2.010 RESID 49 (R): N 120.907 120.907 122.274 -1.367 RESID 49 (R): HA 4.707 4.707 4.771 -0.064 RESID 49 (R): CB 29.928 29.928 29.384 0.543 RESID 49 (R): H 7.944 7.944 8.265 -0.321 RESID 50 (P): HA 4.392 4.392 4.353 0.039 RESID 50 (P): CA 60.628 60.628 62.820 -2.192 RESID 50 (P): CB 29.626 29.626 32.192 -2.566 RESID 51 (V): N 121.425 121.425 120.687 0.738 RESID 51 (V): HA 3.987 3.987 4.222 -0.235 RESID 51 (V): CA 58.857 58.857 61.539 -2.682 RESID 51 (V): CB 32.238 32.238 33.196 -0.958 RESID 51 (V): H 7.992 7.992 8.313 -0.321 RESID 52 (D): N 127.160 127.160 129.738 -2.578 RESID 52 (D): HA 4.237 4.237 4.292 -0.055 RESID 52 (D): CA 53.288 53.288 54.688 -1.400 RESID 52 (D): CB 37.950 37.950 40.289 -2.339 RESID 52 (D): H 8.746 8.746 9.014 -0.268 RESID 53 (G): N 108.483 108.483 104.123 4.360 RESID 53 (G): CA 42.974 42.974 44.729 -1.755 RESID 53 (G): H 8.589 8.589 8.271 0.318 RESID 54 (V): N 120.874 120.874 121.086 -0.212 RESID 54 (V): HA 4.159 4.159 3.998 0.161 RESID 54 (V): CA 58.489 58.489 62.409 -3.920 RESID 54 (V): CB 32.033 32.033 32.810 -0.777 RESID 54 (V): H 7.804 7.804 7.892 -0.088 RESID 55 (E): N 126.140 126.140 125.977 0.163 RESID 55 (E): HA 4.173 4.173 4.465 -0.292 RESID 55 (E): CA 53.696 53.696 55.661 -1.965 RESID 55 (E): CB 26.760 26.760 29.326 -2.567 RESID 55 (E): H 8.578 8.578 8.489 0.089 RESID 56 (V): N 124.648 124.648 121.520 3.128 RESID 56 (V): HA 4.355 4.355 4.636 -0.281 RESID 56 (V): CA 57.070 57.070 58.214 -1.144 RESID 56 (V): CB 29.806 29.806 31.824 -2.018 RESID 56 (V): H 7.661 7.661 8.304 -0.643 RESID 57 (P): HA 4.117 4.117 4.455 -0.338 RESID 57 (P): CA 61.241 61.241 64.054 -2.813 RESID 57 (P): CB 29.245 29.245 32.075 -2.830 RESID 58 (G): N 109.755 109.755 111.454 -1.699 RESID 58 (G): CA 42.847 42.847 45.076 -2.229 RESID 58 (G): H 8.577 8.577 8.625 -0.048 RESID 59 (C): N 118.400 118.400 119.527 -1.127 RESID 59 (C): HA 4.055 4.055 4.363 -0.308 RESID 59 (C): CA 59.324 59.324 60.974 -1.650 RESID 59 (C): CB 24.178 24.178 28.221 -4.043 RESID 59 (C): H 7.631 7.631 7.670 -0.039 RESID 60 (G): N 119.002 119.002 112.521 6.481 RESID 60 (G): CA 42.139 42.139 45.810 -3.671 RESID 60 (G): H 10.447 10.447 8.362 2.085 RESID 61 (K): N 122.250 122.250 118.765 3.485 RESID 61 (K): HA 4.331 4.331 4.650 -0.319 RESID 61 (K): CA 52.944 52.944 54.630 -1.686 RESID 61 (K): CB 33.173 33.173 34.625 -1.452 RESID 61 (K): H 8.233 8.233 7.090 1.143 RESID 62 (I): N 118.312 118.312 117.867 0.445 RESID 62 (I): HA 4.296 4.296 4.639 -0.343 RESID 62 (I): CA 57.386 57.386 59.198 -1.812 RESID 62 (I): CB 39.003 39.003 42.373 -3.370 RESID 62 (I): H 7.272 7.272 7.830 -0.558 RESID 63 (F): N 125.445 125.445 121.280 4.165 RESID 63 (F): HA 5.300 5.300 5.643 -0.343 RESID 63 (F): CA 53.494 53.494 56.159 -2.665 RESID 63 (F): CB 39.791 39.791 42.305 -2.514 RESID 63 (F): H 8.876 8.876 8.640 0.236 RESID 64 (V): N 122.504 122.504 118.420 4.084 RESID 64 (V): HA 4.320 4.320 4.732 -0.412 RESID 64 (V): CA 58.528 58.528 60.329 -1.801 RESID 64 (V): CB 32.571 32.571 36.451 -3.880 RESID 64 (V): H 9.161 9.161 9.188 -0.027 RESID 65 (E): N 127.687 127.687 124.878 2.809 RESID 65 (E): HA 4.677 4.677 4.821 -0.144 RESID 65 (E): CA 51.445 51.445 53.866 -2.421 RESID 65 (E): CB 28.559 28.559 32.971 -4.412 RESID 65 (E): H 8.601 8.601 8.485 0.116 RESID 66 (F): N 126.672 126.672 123.495 3.177 RESID 66 (F): HA 5.093 5.093 5.206 -0.113 RESID 66 (F): CA 55.185 55.185 57.033 -1.848 RESID 66 (F): CB 39.141 39.141 41.445 -2.304 RESID 66 (F): H 9.352 9.352 9.371 -0.019 RESID 67 (T): N 109.616 109.616 114.462 -4.846 RESID 67 (T): HA 4.248 4.248 4.344 -0.096 RESID 67 (T): CA 60.963 60.963 62.504 -1.541 RESID 67 (T): CB 66.974 66.974 68.803 -1.829 RESID 67 (T): H 9.072 9.072 8.564 0.508 RESID 68 (S): N 111.776 111.776 113.445 -1.669 RESID 68 (S): HA 4.922 4.922 4.972 -0.050 RESID 68 (S): CA 53.411 53.411 57.186 -3.775 RESID 68 (S): CB 63.507 63.507 65.626 -2.119 RESID 68 (S): H 7.511 7.511 7.497 0.014 RESID 69 (V): N 123.476 123.476 121.522 1.954 RESID 69 (V): HA 3.405 3.405 3.836 -0.431 RESID 69 (V): CA 62.588 62.588 65.165 -2.576 RESID 69 (V): CB 28.878 28.878 31.140 -2.262 RESID 69 (V): H 8.854 8.854 8.823 0.031 RESID 70 (F): N 119.530 119.530 117.549 1.981 RESID 70 (F): HA 4.229 4.229 4.249 -0.020 RESID 70 (F): CA 57.902 57.902 61.950 -4.048 RESID 70 (F): CB 36.263 36.263 38.623 -2.360 RESID 70 (F): H 7.673 7.673 8.543 -0.870 RESID 71 (D): N 120.024 120.024 121.264 -1.240 RESID 71 (D): HA 4.176 4.176 4.459 -0.283 RESID 71 (D): CA 54.306 54.306 57.102 -2.796 RESID 71 (D): CB 37.867 37.867 40.386 -2.519 RESID 71 (D): H 7.585 7.585 7.805 -0.220 RESID 72 (C): N 119.689 119.689 119.578 0.111 RESID 72 (C): HA 2.796 2.796 2.529 0.267 RESID 72 (C): CA 57.147 57.147 62.548 -5.402 RESID 72 (C): CB 25.349 25.349 26.756 -1.407 RESID 72 (C): H 7.087 7.087 7.591 -0.504 RESID 73 (Q): N 117.350 117.350 117.125 0.225 RESID 73 (Q): HA 4.406 4.406 4.116 0.290 RESID 73 (Q): CA 56.361 56.361 58.697 -2.336 RESID 73 (Q): CB 26.883 26.883 28.596 -1.713 RESID 73 (Q): H 8.478 8.478 8.240 0.238 RESID 74 (K): N 119.692 119.692 119.531 0.161 RESID 74 (K): HA 3.774 3.774 4.151 -0.377 RESID 74 (K): CA 56.827 56.827 58.999 -2.172 RESID 74 (K): CB 29.502 29.502 32.525 -3.023 RESID 74 (K): H 7.468 7.468 7.709 -0.241 RESID 75 (A): N 124.287 124.287 122.818 1.469 RESID 75 (A): HA 2.595 2.595 3.532 -0.937 RESID 75 (A): CA 51.696 51.696 55.187 -3.491 RESID 75 (A): CB 17.091 17.091 18.304 -1.213 RESID 75 (A): H 7.549 7.549 7.720 -0.171 RESID 76 (M): N 118.919 118.919 116.936 1.983 RESID 76 (M): HA 3.490 3.490 3.922 -0.432 RESID 76 (M): CA 56.956 56.956 58.589 -1.633 RESID 76 (M): CB 28.966 28.966 31.642 -2.676 RESID 76 (M): H 8.700 8.700 8.385 0.315 RESID 77 (Q): N 118.282 118.282 118.858 -0.576 RESID 77 (Q): HA 3.856 3.856 4.287 -0.431 RESID 77 (Q): CA 55.700 55.700 57.699 -1.999 RESID 77 (Q): CB 25.781 25.781 28.964 -3.183 RESID 77 (Q): H 7.798 7.798 7.614 0.184 RESID 78 (G): N 106.137 106.137 108.926 -2.789 RESID 78 (G): CA 43.748 43.748 46.745 -2.997 RESID 78 (G): H 7.797 7.797 8.174 -0.377 RESID 79 (L): N 118.753 118.753 118.429 0.324 RESID 79 (L): HA 4.190 4.190 4.627 -0.437 RESID 79 (L): CA 53.263 53.263 53.015 0.248 RESID 79 (L): CB 40.914 40.914 42.211 -1.297 RESID 79 (L): H 8.039 8.039 7.625 0.414 RESID 80 (T): N 114.360 114.360 117.008 -2.648 RESID 80 (T): HA 3.550 3.550 3.776 -0.226 RESID 80 (T): CA 63.539 63.539 65.275 -1.736 RESID 80 (T): CB 66.102 66.102 68.911 -2.809 RESID 80 (T): H 7.177 7.177 7.214 -0.037 RESID 81 (G): N 115.554 115.554 114.165 1.389 RESID 81 (G): CA 42.993 42.993 45.218 -2.225 RESID 81 (G): H 8.680 8.680 8.418 0.262 RESID 82 (R): N 120.945 120.945 121.238 -0.293 RESID 82 (R): HA 4.093 4.093 4.254 -0.161 RESID 82 (R): CA 53.446 53.446 56.435 -2.989 RESID 82 (R): CB 28.148 28.148 31.268 -3.120 RESID 82 (R): H 7.520 7.520 7.812 -0.292 RESID 83 (K): N 121.584 121.584 120.261 1.323 RESID 83 (K): HA 5.008 5.008 4.805 0.203 RESID 83 (K): CA 52.722 52.722 54.951 -2.229 RESID 83 (K): CB 31.590 31.590 32.484 -0.894 RESID 83 (K): H 8.165 8.165 8.583 -0.418 RESID 84 (F): N 125.104 125.104 120.921 4.183 RESID 84 (F): HA 4.437 4.437 4.376 0.061 RESID 84 (F): CA 54.773 54.773 57.041 -2.268 RESID 84 (F): CB 39.087 39.087 38.527 0.560 RESID 84 (F): H 8.656 8.656 8.945 -0.289 RESID 85 (A): N 127.849 127.849 120.976 6.873 RESID 85 (A): HA 3.768 3.768 4.369 -0.601 RESID 85 (A): CA 51.048 51.048 52.545 -1.497 RESID 85 (A): CB 14.121 14.121 19.540 -5.419 RESID 85 (A): H 8.831 8.831 7.837 0.994 RESID 86 (N): N 113.065 113.065 116.638 -3.573 RESID 86 (N): HA 4.359 4.359 4.851 -0.492 RESID 86 (N): CA 51.409 51.409 53.731 -2.322 RESID 86 (N): CB 35.722 35.722 41.272 -5.550 RESID 86 (N): H 8.406 8.406 8.688 -0.282 RESID 87 (R): N 121.167 121.167 119.589 1.578 RESID 87 (R): HA 4.521 4.521 4.633 -0.112 RESID 87 (R): CA 52.786 52.786 55.160 -2.374 RESID 87 (R): CB 29.880 29.880 31.751 -1.871 RESID 87 (R): H 8.250 8.250 8.061 0.189 RESID 88 (V): N 121.437 121.437 118.865 2.572 RESID 88 (V): HA 4.274 4.274 4.339 -0.065 RESID 88 (V): CA 59.281 59.281 61.965 -2.684 RESID 88 (V): CB 30.290 30.290 33.017 -2.727 RESID 88 (V): H 8.279 8.279 8.251 0.028 RESID 89 (V): N 127.754 127.754 127.801 -0.047 RESID 89 (V): HA 4.112 4.112 4.398 -0.286 RESID 89 (V): CA 61.131 61.131 60.368 0.763 RESID 89 (V): CB 30.108 30.108 33.987 -3.879 RESID 89 (V): H 8.601 8.601 8.564 0.037 RESID 90 (V): N 127.874 127.874 123.111 4.763 RESID 90 (V): HA 4.321 4.321 4.516 -0.195 RESID 90 (V): CA 58.489 58.489 59.810 -1.321 RESID 90 (V): CB 32.346 32.346 32.183 0.163 RESID 90 (V): H 7.866 7.866 7.884 -0.018 RESID 91 (T): N 114.187 114.187 116.564 -2.377 RESID 91 (T): HA 5.528 5.528 5.269 0.259 RESID 91 (T): CA 56.193 56.193 60.440 -4.247 RESID 91 (T): CB 69.553 69.553 70.519 -0.966 RESID 91 (T): H 8.119 8.119 8.214 -0.095 RESID 92 (K): N 116.111 116.111 122.621 -6.510 RESID 92 (K): HA 4.346 4.346 4.563 -0.217 RESID 92 (K): CA 52.654 52.654 54.952 -2.298 RESID 92 (K): CB 33.887 33.887 37.171 -3.284 RESID 92 (K): H 8.199 8.199 8.086 0.113 RESID 93 (Y): N 121.017 121.017 119.176 1.841 RESID 93 (Y): HA 4.960 4.960 4.872 0.088 RESID 93 (Y): CA 56.410 56.410 59.350 -2.940 RESID 93 (Y): CB 36.540 36.540 39.144 -2.603 RESID 93 (Y): H 8.450 8.450 8.481 -0.031 RESID 94 (C): N 119.566 119.566 119.161 0.405 RESID 94 (C): HA 4.812 4.812 4.753 0.059 RESID 94 (C): CA 54.001 54.001 57.312 -3.312 RESID 94 (C): CB 27.586 27.586 30.835 -3.249 RESID 94 (C): H 8.614 8.614 8.358 0.256 RESID 95 (D): N 128.707 128.707 120.334 8.373 RESID 95 (D): HA 4.837 4.837 5.010 -0.173 RESID 95 (D): CA 50.010 50.010 52.553 -2.543 RESID 95 (D): CB 39.716 39.716 42.733 -3.017 RESID 95 (D): H 8.969 8.969 8.722 0.247 RESID 96 (P): CB 29.735 29.735 32.309 -2.574 RESID 97 (D): N 118.102 118.102 119.196 -1.094 RESID 97 (D): HA 4.429 4.429 4.622 -0.193 RESID 97 (D): CA 55.041 55.041 57.702 -2.661 RESID 97 (D): CB 37.759 37.759 40.555 -2.796 RESID 97 (D): H 8.189 8.189 8.729 -0.540 RESID 98 (S): N 116.394 116.394 112.511 3.883 RESID 98 (S): HA 3.961 3.961 4.260 -0.299 RESID 98 (S): CA 59.519 59.519 60.040 -0.521 RESID 98 (S): H 7.792 7.792 8.283 -0.491 RESID 99 (Y): N 121.890 121.890 123.985 -2.095 RESID 99 (Y): HA 3.742 3.742 4.134 -0.392 RESID 99 (Y): CA 58.797 58.797 60.853 -2.056 RESID 99 (Y): CB 36.175 36.175 38.501 -2.326 RESID 99 (Y): H 7.625 7.625 7.216 0.409 RESID 100 (H): N 118.065 118.065 115.795 2.270 RESID 100 (H): HA 4.130 4.130 4.424 -0.294 RESID 100 (H): CA 55.608 55.608 58.383 -2.775 RESID 100 (H): CB 25.794 25.794 30.027 -4.233 RESID 100 (H): H 8.425 8.425 7.939 0.486 RESID 101 (R): N 116.756 116.756 118.271 -1.515 RESID 101 (R): HA 4.101 4.101 4.534 -0.433 RESID 101 (R): CA 53.641 53.641 53.884 -0.243 RESID 101 (R): CB 28.109 28.109 31.203 -3.094 RESID 101 (R): H 7.406 7.406 7.475 -0.069 RESID 102 (R): N 115.254 115.254 120.910 -5.656 RESID 102 (R): HA 2.300 2.300 3.424 -1.124 RESID 102 (R): CA 53.586 53.586 55.259 -1.673 RESID 102 (R): CB 25.084 25.084 29.648 -4.564 RESID 102 (R): H 7.297 7.297 8.374 -1.077 RESID 103 (D): N 119.588 119.588 120.435 -0.847 RESID 103 (D): HA 4.346 4.346 4.370 -0.024 RESID 103 (D): CA 49.581 49.581 53.054 -3.473 RESID 103 (D): CB 37.749 37.749 39.618 -1.869 RESID 103 (D): H 7.467 7.467 7.213 0.254 RESID 104 (F): N 120.438 120.438 119.664 0.774 RESID 104 (F): HA 4.340 4.340 4.717 -0.377 RESID 104 (F): CA 52.701 52.701 58.298 -5.597 RESID 104 (F): CB 36.842 36.842 39.210 -2.368 RESID 104 (F): H 7.138 7.138 7.076 0.062 N HA C CA CB H RESID 3 (H): -0.212 0.236 ----- -2.947 -2.828 -0.109 RESID 4 (P): ----- -1.107 ----- -2.432 -1.712 ----- RESID 5 (T): -1.709 -0.116 ----- -2.890 -1.747 -1.657 RESID 6 (E): -4.800 -0.212 ----- -2.069 -3.037 1.351 RESID 7 (V): 5.837 -0.004 ----- -0.943 -4.857 0.898 RESID 8 (L): 5.036 -0.649 ----- -3.640 -2.235 0.151 RESID 9 (C): -2.284 0.192 ----- -5.056 -1.750 -0.379 RESID 10 (L): 2.261 0.078 ----- -2.063 -1.592 0.432 RESID 11 (M): 1.562 -0.036 ----- -3.468 -1.359 1.226 RESID 12 (N): 0.505 -0.006 ----- -2.960 -1.541 -0.067 RESID 13 (M): 0.290 -0.318 ----- -3.026 -1.532 0.406 RESID 14 (V): -1.190 -0.169 ----- -4.478 -0.504 -0.587 RESID 15 (L): 2.181 -0.023 ----- -2.478 -1.729 -0.539 RESID 16 (P): ----- -0.580 ----- -8.275 -2.523 ----- RESID 17 (E): 5.004 -0.397 ----- -1.823 -2.296 -0.787 RESID 18 (E): -7.045 -0.388 ----- -0.780 -4.841 1.195 RESID 19 (L): -9.492 0.072 ----- -4.406 -0.050 -0.492 RESID 20 (L): 0.460 -0.510 ----- -0.712 -3.400 -0.897 RESID 21 (D): 0.112 -0.229 ----- -2.960 -3.250 0.330 RESID 22 (D): 1.299 -0.116 ----- -0.856 -3.288 -0.045 RESID 23 (E): 0.375 -0.071 ----- -2.269 -3.103 -0.167 RESID 24 (E): 1.068 -0.311 ----- -2.730 -2.728 -0.300 RESID 25 (Y): -0.293 -0.143 ----- -1.917 -2.560 0.850 RESID 26 (E): -1.112 -0.323 ----- -2.367 -3.458 0.104 RESID 27 (E): -1.821 -0.083 ----- -2.992 -3.296 -0.061 RESID 28 (I): 3.578 -0.027 ----- -2.468 -2.618 0.105 RESID 29 (V): -0.384 -0.551 ----- -1.394 -1.974 0.555 RESID 30 (E): -3.537 -0.093 ----- -3.723 -2.939 -0.817 RESID 31 (D): 1.196 0.007 ----- -3.114 -3.676 0.351 RESID 32 (V): 1.953 -0.128 ----- -0.185 -3.237 1.574 RESID 33 (R): 0.948 -0.381 ----- -1.423 -2.672 0.339 RESID 34 (D): 3.635 -0.071 ----- -2.215 -2.885 0.585 RESID 35 (E): 2.100 -0.121 ----- -2.331 -2.653 0.703 RESID 36 (C): -4.297 -0.367 ----- 1.245 -2.934 0.348 RESID 37 (S): -2.044 0.560 ----- -3.651 -2.416 0.277 RESID 38 (K): -1.428 -0.185 ----- -2.999 -2.824 -0.508 RESID 39 (Y): 0.477 -0.353 ----- -1.647 -2.450 -0.369 RESID 40 (G): -1.934 ----- ----- -3.253 ----- -0.182 RESID 41 (L): -4.168 -0.571 ----- -0.271 -4.072 -0.635 RESID 42 (V): -0.318 -0.245 ----- -3.089 -1.718 -0.248 RESID 43 (K): 2.879 0.072 ----- -3.468 -1.067 0.705 RESID 44 (S): 2.173 -0.135 ----- -1.372 -1.693 0.291 RESID 45 (I): -1.503 0.335 ----- -3.181 -1.089 -0.231 RESID 46 (E): -1.637 -0.064 ----- -2.141 -0.820 0.176 RESID 47 (I): -4.875 0.164 ----- -1.799 -1.703 0.246 RESID 48 (P): ----- ----- ----- ----- -2.010 ----- RESID 49 (R): -1.367 -0.064 ----- ----- 0.543 -0.321 RESID 50 (P): ----- 0.039 ----- -2.192 -2.566 ----- RESID 51 (V): 0.738 -0.235 ----- -2.682 -0.958 -0.321 RESID 52 (D): -2.578 -0.055 ----- -1.400 -2.339 -0.268 RESID 53 (G): 4.360 ----- ----- -1.755 ----- 0.318 RESID 54 (V): -0.212 0.161 ----- -3.920 -0.777 -0.088 RESID 55 (E): 0.163 -0.292 ----- -1.965 -2.567 0.089 RESID 56 (V): 3.128 -0.281 ----- -1.144 -2.018 -0.643 RESID 57 (P): ----- -0.338 ----- -2.813 -2.830 ----- RESID 58 (G): -1.699 ----- ----- -2.229 ----- -0.048 RESID 59 (C): -1.127 -0.308 ----- -1.650 -4.043 -0.039 RESID 60 (G): 6.481 ----- ----- -3.671 ----- 2.085 RESID 61 (K): 3.485 -0.319 ----- -1.686 -1.452 1.143 RESID 62 (I): 0.445 -0.343 ----- -1.812 -3.370 -0.558 RESID 63 (F): 4.165 -0.343 ----- -2.665 -2.514 0.236 RESID 64 (V): 4.084 -0.412 ----- -1.801 -3.880 -0.027 RESID 65 (E): 2.809 -0.144 ----- -2.421 -4.412 0.116 RESID 66 (F): 3.177 -0.113 ----- -1.848 -2.304 -0.019 RESID 67 (T): -4.846 -0.096 ----- -1.541 -1.829 0.508 RESID 68 (S): -1.669 -0.050 ----- -3.775 -2.119 0.014 RESID 69 (V): 1.954 -0.431 ----- -2.576 -2.262 0.031 RESID 70 (F): 1.981 -0.020 ----- -4.048 -2.360 -0.870 RESID 71 (D): -1.240 -0.283 ----- -2.796 -2.519 -0.220 RESID 72 (C): 0.111 0.267 ----- -5.402 -1.407 -0.504 RESID 73 (Q): 0.225 0.290 ----- -2.336 -1.713 0.238 RESID 74 (K): 0.161 -0.377 ----- -2.172 -3.023 -0.241 RESID 75 (A): 1.469 -0.937 ----- -3.491 -1.213 -0.171 RESID 76 (M): 1.983 -0.432 ----- -1.633 -2.676 0.315 RESID 77 (Q): -0.576 -0.431 ----- -1.999 -3.183 0.184 RESID 78 (G): -2.789 ----- ----- -2.997 ----- -0.377 RESID 79 (L): 0.324 -0.437 ----- 0.248 -1.297 0.414 RESID 80 (T): -2.648 -0.226 ----- -1.736 -2.809 -0.037 RESID 81 (G): 1.389 ----- ----- -2.225 ----- 0.262 RESID 82 (R): -0.293 -0.161 ----- -2.989 -3.120 -0.292 RESID 83 (K): 1.323 0.203 ----- -2.229 -0.894 -0.418 RESID 84 (F): 4.183 0.061 ----- -2.268 0.560 -0.289 RESID 85 (A): 6.873 -0.601 ----- -1.497 -5.419 0.994 RESID 86 (N): -3.573 -0.492 ----- -2.322 -5.550 -0.282 RESID 87 (R): 1.578 -0.112 ----- -2.374 -1.871 0.189 RESID 88 (V): 2.572 -0.065 ----- -2.684 -2.727 0.028 RESID 89 (V): -0.047 -0.286 ----- 0.763 -3.879 0.037 RESID 90 (V): 4.763 -0.195 ----- -1.321 0.163 -0.018 RESID 91 (T): -2.377 0.259 ----- -4.247 -0.966 -0.095 RESID 92 (K): -6.510 -0.217 ----- -2.298 -3.284 0.113 RESID 93 (Y): 1.841 0.088 ----- -2.940 -2.603 -0.031 RESID 94 (C): 0.405 0.059 ----- -3.312 -3.249 0.256 RESID 95 (D): 8.373 -0.173 ----- -2.543 -3.017 0.247 RESID 96 (P): ----- ----- ----- ----- -2.574 ----- RESID 97 (D): -1.094 -0.193 ----- -2.661 -2.796 -0.540 RESID 98 (S): 3.883 -0.299 ----- -0.521 ----- -0.491 RESID 99 (Y): -2.095 -0.392 ----- -2.056 -2.326 0.409 RESID 100 (H): 2.270 -0.294 ----- -2.775 -4.233 0.486 RESID 101 (R): -1.515 -0.433 ----- -0.243 -3.094 -0.069 RESID 102 (R): -5.656 -1.124 ----- -1.673 -4.564 -1.077 RESID 103 (D): -0.847 -0.024 ----- -3.473 -1.869 0.254 RESID 104 (F): 0.774 -0.377 ----- -5.597 -2.368 0.062 DATA CS_STAT_INFO N RMS: 3.089 ppm Count: 96 Average Difference: -0.266 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 94 Average Difference: 0.195 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.756 ppm Count: 100 Average Difference: 2.426 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 2.708 ppm Count: 95 Average Difference: 2.445 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 96 Average Difference: -0.050 +/- 0.570 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.612 -2.155 RESID 3 (H): N 118.891 118.891 119.297 -0.406 RESID 3 (H): HA 4.833 4.833 4.470 0.363 RESID 3 (H): CA 50.518 50.518 53.627 -3.110 RESID 3 (H): CB 26.412 26.412 29.245 -2.833 RESID 3 (H): H 8.079 8.079 8.621 -0.542 RESID 4 (P): HA 2.016 2.016 3.366 -1.350 RESID 4 (P): CA 59.967 59.967 62.622 -2.655 RESID 4 (P): CB 29.938 29.938 31.636 -1.698 RESID 5 (T): N 113.236 113.236 111.511 1.725 RESID 5 (T): HA 4.430 4.430 4.540 -0.110 RESID 5 (T): CA 56.748 56.748 59.570 -2.822 RESID 5 (T): CB 69.859 69.859 71.390 -1.531 RESID 5 (T): H 6.242 6.242 7.540 -1.298 RESID 6 (E): N 114.417 114.417 120.216 -5.799 RESID 6 (E): HA 4.175 4.175 4.342 -0.167 RESID 6 (E): CA 55.424 55.424 57.892 -2.468 RESID 6 (E): CB 26.129 26.129 29.511 -3.382 RESID 6 (E): H 10.185 10.185 8.845 1.340 RESID 7 (V): N 119.290 119.290 118.979 0.311 RESID 7 (V): HA 5.038 5.038 4.687 0.351 RESID 7 (V): CA 58.276 58.276 59.989 -1.713 RESID 7 (V): CB 30.522 30.522 32.800 -2.278 RESID 7 (V): H 8.270 8.270 7.335 0.935 RESID 8 (L): N 130.138 130.138 128.662 1.476 RESID 8 (L): HA 4.641 4.641 5.053 -0.412 RESID 8 (L): CA 49.788 49.788 53.468 -3.680 RESID 8 (L): CB 43.885 43.885 44.964 -1.079 RESID 8 (L): H 9.316 9.316 8.098 1.218 RESID 9 (C): N 123.769 123.769 126.080 -2.311 RESID 9 (C): HA 5.039 5.039 4.613 0.426 RESID 9 (C): CA 53.248 53.248 57.848 -4.600 RESID 9 (C): CB 26.228 26.228 28.546 -2.318 RESID 9 (C): H 8.902 8.902 8.769 0.133 RESID 10 (L): N 127.313 127.313 128.169 -0.856 RESID 10 (L): HA 4.584 4.584 4.894 -0.310 RESID 10 (L): CA 51.368 51.368 53.346 -1.978 RESID 10 (L): CB 40.709 40.709 44.953 -4.244 RESID 10 (L): H 9.203 9.203 8.805 0.398 RESID 11 (M): N 124.158 124.158 123.619 0.539 RESID 11 (M): HA 4.481 4.481 4.741 -0.260 RESID 11 (M): CA 52.655 52.655 55.166 -2.511 RESID 11 (M): CB 33.156 33.156 32.602 0.554 RESID 11 (M): H 9.161 9.161 8.228 0.933 RESID 12 (N): N 114.067 114.067 117.480 -3.413 RESID 12 (N): HA 4.281 4.281 4.655 -0.374 RESID 12 (N): CA 51.685 51.685 54.120 -2.435 RESID 12 (N): CB 35.314 35.314 38.816 -3.502 RESID 12 (N): H 8.842 8.842 8.522 0.320 RESID 13 (M): N 118.202 118.202 118.975 -0.773 RESID 13 (M): HA 3.952 3.952 4.173 -0.221 RESID 13 (M): CA 55.132 55.132 58.051 -2.919 RESID 13 (M): CB 31.944 31.944 33.478 -1.534 RESID 13 (M): H 8.519 8.519 8.166 0.353 RESID 14 (V): N 110.436 110.436 111.365 -0.929 RESID 14 (V): HA 4.452 4.452 4.316 0.136 RESID 14 (V): CA 55.821 55.821 60.389 -4.568 RESID 14 (V): CB 32.754 32.754 34.195 -1.441 RESID 14 (V): H 6.949 6.949 7.498 -0.549 RESID 15 (L): N 123.248 123.248 118.419 4.829 RESID 15 (L): HA 4.779 4.779 4.781 -0.002 RESID 15 (L): CA 48.881 48.881 52.172 -3.291 RESID 15 (L): CB 39.500 39.500 42.063 -2.563 RESID 15 (L): H 8.346 8.346 8.246 0.100 RESID 16 (P): HA 3.883 3.883 4.364 -0.481 RESID 16 (P): CA 56.106 56.106 63.868 -7.762 RESID 16 (P): CB 29.513 29.513 31.151 -1.637 RESID 17 (E): N 119.496 119.496 115.041 4.455 RESID 17 (E): HA 4.111 4.111 4.492 -0.381 RESID 17 (E): CA 54.495 54.495 56.482 -1.987 RESID 17 (E): CB 26.888 26.888 29.996 -3.108 RESID 17 (E): H 7.754 7.754 7.628 0.126 RESID 18 (E): N 112.697 112.697 118.718 -6.021 RESID 18 (E): HA 3.978 3.978 4.590 -0.612 RESID 18 (E): CA 56.285 56.285 55.799 0.486 RESID 18 (E): CB 26.076 26.076 31.135 -5.059 RESID 18 (E): H 8.975 8.975 7.783 1.192 RESID 19 (L): N 113.096 113.096 120.852 -7.756 RESID 19 (L): HA 4.419 4.419 4.473 -0.054 RESID 19 (L): CA 50.949 50.949 55.445 -4.496 RESID 19 (L): CB 40.343 40.343 40.010 0.333 RESID 19 (L): H 7.266 7.266 8.438 -1.172 RESID 20 (L): N 119.130 119.130 116.227 2.903 RESID 20 (L): HA 4.038 4.038 4.415 -0.377 RESID 20 (L): CA 54.002 54.002 54.559 -0.557 RESID 20 (L): CB 40.266 40.266 41.673 -1.407 RESID 20 (L): H 7.102 7.102 7.680 -0.578 RESID 21 (D): N 120.713 120.713 121.372 -0.659 RESID 21 (D): HA 4.607 4.607 4.787 -0.180 RESID 21 (D): CA 50.806 50.806 53.587 -2.781 RESID 21 (D): CB 40.567 40.567 40.856 -0.289 RESID 21 (D): H 8.071 8.071 7.674 0.397 RESID 22 (D): N 126.353 126.353 123.164 3.189 RESID 22 (D): HA 4.242 4.242 4.229 0.013 RESID 22 (D): CA 55.650 55.650 57.414 -1.764 RESID 22 (D): CB 38.083 38.083 40.916 -2.833 RESID 22 (D): H 8.835 8.835 8.613 0.222 RESID 23 (E): N 119.623 119.623 117.729 1.894 RESID 23 (E): HA 4.066 4.066 4.019 0.047 RESID 23 (E): CA 56.840 56.840 58.700 -1.860 RESID 23 (E): CB 26.412 26.412 29.174 -2.762 RESID 23 (E): H 8.177 8.177 8.566 -0.389 RESID 24 (E): N 121.959 121.959 120.038 1.921 RESID 24 (E): HA 3.996 3.996 4.153 -0.157 RESID 24 (E): CA 56.361 56.361 58.030 -1.669 RESID 24 (E): CB 26.457 26.457 30.172 -3.715 RESID 24 (E): H 8.218 8.218 8.268 -0.050 RESID 25 (Y): N 119.522 119.522 120.935 -1.413 RESID 25 (Y): HA 3.951 3.951 4.137 -0.186 RESID 25 (Y): CA 59.647 59.647 61.488 -1.841 RESID 25 (Y): CB 36.005 36.005 38.581 -2.576 RESID 25 (Y): H 8.694 8.694 7.665 1.029 RESID 26 (E): N 116.410 116.410 117.522 -1.112 RESID 26 (E): HA 3.702 3.702 4.159 -0.457 RESID 26 (E): CA 56.329 56.329 59.699 -3.370 RESID 26 (E): CB 26.178 26.178 29.210 -3.032 RESID 26 (E): H 7.852 7.852 7.956 -0.104 RESID 27 (E): N 118.895 118.895 120.065 -1.170 RESID 27 (E): HA 3.921 3.921 4.077 -0.156 RESID 27 (E): CA 56.445 56.445 59.128 -2.683 RESID 27 (E): CB 26.240 26.240 29.012 -2.772 RESID 27 (E): H 7.555 7.555 7.825 -0.270 RESID 28 (I): N 121.720 121.720 118.787 2.933 RESID 28 (I): HA 3.642 3.642 3.729 -0.087 RESID 28 (I): CA 62.355 62.355 64.791 -2.437 RESID 28 (I): CB 35.066 35.066 37.715 -2.649 RESID 28 (I): H 7.918 7.918 7.638 0.280 RESID 29 (V): N 119.336 119.336 119.995 -0.659 RESID 29 (V): HA 3.035 3.035 3.454 -0.419 RESID 29 (V): CA 64.607 64.607 66.596 -1.989 RESID 29 (V): CB 29.064 29.064 31.598 -2.534 RESID 29 (V): H 7.832 7.832 7.039 0.793 RESID 30 (E): N 116.291 116.291 119.438 -3.147 RESID 30 (E): HA 3.877 3.877 3.908 -0.031 RESID 30 (E): CA 56.061 56.061 59.936 -3.875 RESID 30 (E): CB 26.111 26.111 29.266 -3.155 RESID 30 (E): H 7.405 7.405 7.909 -0.504 RESID 31 (D): N 120.811 120.811 118.879 1.932 RESID 31 (D): HA 4.374 4.374 4.387 -0.013 RESID 31 (D): CA 54.532 54.532 57.320 -2.788 RESID 31 (D): CB 37.285 37.285 40.766 -3.481 RESID 31 (D): H 8.471 8.471 8.691 -0.220 RESID 32 (V): N 121.006 121.006 118.733 2.273 RESID 32 (V): HA 3.411 3.411 3.684 -0.273 RESID 32 (V): CA 64.215 64.215 64.464 -0.249 RESID 32 (V): CB 28.545 28.545 31.969 -3.424 RESID 32 (V): H 8.655 8.655 7.140 1.515 RESID 33 (R): N 122.143 122.143 121.232 0.911 RESID 33 (R): HA 3.493 3.493 3.911 -0.418 RESID 33 (R): CA 58.431 58.431 59.825 -1.394 RESID 33 (R): CB 27.232 27.232 30.155 -2.923 RESID 33 (R): H 8.507 8.507 8.157 0.350 RESID 34 (D): N 120.971 120.971 117.426 3.545 RESID 34 (D): HA 4.256 4.256 4.426 -0.170 RESID 34 (D): CA 55.100 55.100 56.939 -1.839 RESID 34 (D): CB 38.076 38.076 41.109 -3.033 RESID 34 (D): H 8.633 8.633 8.220 0.413 RESID 35 (E): N 119.918 119.918 118.381 1.537 RESID 35 (E): HA 4.064 4.064 4.080 -0.016 RESID 35 (E): CA 56.431 56.431 58.667 -2.236 RESID 35 (E): CB 26.860 26.860 29.219 -2.359 RESID 35 (E): H 8.184 8.184 7.557 0.627 RESID 36 (C): N 114.288 114.288 118.391 -4.103 RESID 36 (C): HA 4.374 4.374 4.471 -0.097 RESID 36 (C): CA 62.543 62.543 61.595 0.948 RESID 36 (C): CB 24.910 24.910 27.304 -2.394 RESID 36 (C): H 8.584 8.584 8.135 0.449 RESID 37 (S): N 114.987 114.987 116.775 -1.788 RESID 37 (S): HA 5.135 5.135 4.235 0.900 RESID 37 (S): CA 58.124 58.124 61.129 -3.005 RESID 37 (S): CB 60.481 60.481 62.629 -2.148 RESID 37 (S): H 8.164 8.164 7.889 0.275 RESID 38 (K): N 119.574 119.574 119.896 -0.322 RESID 38 (K): HA 3.804 3.804 3.942 -0.138 RESID 38 (K): CA 55.490 55.490 57.989 -2.499 RESID 38 (K): CB 29.371 29.371 32.093 -2.722 RESID 38 (K): H 7.111 7.111 7.894 -0.783 RESID 39 (Y): N 116.372 116.372 115.381 0.991 RESID 39 (Y): HA 4.304 4.304 4.664 -0.360 RESID 39 (Y): CA 55.924 55.924 57.243 -1.319 RESID 39 (Y): CB 37.122 37.122 39.803 -2.681 RESID 39 (Y): H 7.576 7.576 7.632 -0.056 RESID 40 (G): N 103.718 103.718 107.089 -3.371 RESID 40 (G): CA 42.186 42.186 45.643 -3.457 RESID 40 (G): H 7.380 7.380 7.553 -0.173 RESID 41 (L): N 118.877 118.877 121.891 -3.014 RESID 41 (L): HA 4.332 4.332 4.895 -0.563 RESID 41 (L): CA 53.070 53.070 54.471 -1.401 RESID 41 (L): CB 39.959 39.959 44.883 -4.924 RESID 41 (L): H 8.260 8.260 8.740 -0.480 RESID 42 (V): N 127.032 127.032 126.775 0.257 RESID 42 (V): HA 3.507 3.507 3.956 -0.449 RESID 42 (V): CA 59.948 59.948 63.164 -3.216 RESID 42 (V): CB 30.002 30.002 31.814 -1.812 RESID 42 (V): H 8.598 8.598 8.642 -0.044 RESID 43 (K): N 130.977 130.977 127.188 3.789 RESID 43 (K): HA 4.126 4.126 4.125 0.001 RESID 43 (K): CA 55.022 55.022 58.376 -3.354 RESID 43 (K): CB 32.093 32.093 33.603 -1.510 RESID 43 (K): H 9.307 9.307 8.639 0.668 RESID 44 (S): N 110.453 110.453 108.516 1.937 RESID 44 (S): HA 4.492 4.492 4.633 -0.141 RESID 44 (S): CA 55.890 55.890 57.372 -1.482 RESID 44 (S): CB 62.940 62.940 65.614 -2.674 RESID 44 (S): H 7.938 7.938 7.445 0.493 RESID 45 (I): N 118.542 118.542 120.113 -1.571 RESID 45 (I): HA 5.050 5.050 4.728 0.322 RESID 45 (I): CA 57.531 57.531 60.586 -3.055 RESID 45 (I): CB 40.320 40.320 40.870 -0.550 RESID 45 (I): H 8.136 8.136 8.354 -0.218 RESID 46 (E): N 125.456 125.456 128.406 -2.950 RESID 46 (E): HA 4.700 4.700 4.620 0.080 RESID 46 (E): CA 52.467 52.467 55.168 -2.701 RESID 46 (E): CB 30.763 30.763 30.959 -0.196 RESID 46 (E): H 9.364 9.364 9.184 0.180 RESID 47 (I): N 122.471 122.471 127.837 -5.366 RESID 47 (I): HA 4.705 4.705 4.622 0.083 RESID 47 (I): CA 56.335 56.335 58.165 -1.830 RESID 47 (I): CB 36.788 36.788 38.770 -1.982 RESID 47 (I): H 8.672 8.672 8.500 0.172 RESID 48 (P): CB 29.876 29.876 32.411 -2.535 RESID 49 (R): N 120.907 120.907 118.789 2.118 RESID 49 (R): HA 4.707 4.707 4.673 0.034 RESID 49 (R): CB 29.928 29.928 31.550 -1.622 RESID 49 (R): H 7.944 7.944 8.300 -0.356 RESID 50 (P): HA 4.392 4.392 4.542 -0.150 RESID 50 (P): CA 60.628 60.628 62.465 -1.837 RESID 50 (P): CB 29.626 29.626 32.283 -2.657 RESID 51 (V): N 121.425 121.425 125.890 -4.465 RESID 51 (V): HA 3.987 3.987 3.812 0.175 RESID 51 (V): CA 58.857 58.857 63.033 -4.176 RESID 51 (V): CB 32.238 32.238 31.617 0.621 RESID 51 (V): H 7.992 7.992 8.482 -0.490 RESID 52 (D): N 127.160 127.160 128.521 -1.361 RESID 52 (D): HA 4.237 4.237 4.269 -0.032 RESID 52 (D): CA 53.288 53.288 54.903 -1.615 RESID 52 (D): CB 37.950 37.950 40.213 -2.263 RESID 52 (D): H 8.746 8.746 9.103 -0.357 RESID 53 (G): N 108.483 108.483 103.652 4.831 RESID 53 (G): CA 42.974 42.974 44.876 -1.901 RESID 53 (G): H 8.589 8.589 7.661 0.928 RESID 54 (V): N 120.874 120.874 121.372 -0.498 RESID 54 (V): HA 4.159 4.159 4.065 0.094 RESID 54 (V): CA 58.489 58.489 62.293 -3.804 RESID 54 (V): CB 32.033 32.033 33.102 -1.069 RESID 54 (V): H 7.804 7.804 7.809 -0.005 RESID 55 (E): N 126.140 126.140 125.435 0.705 RESID 55 (E): HA 4.173 4.173 4.326 -0.153 RESID 55 (E): CA 53.696 53.696 55.693 -1.997 RESID 55 (E): CB 26.760 26.760 29.912 -3.151 RESID 55 (E): H 8.578 8.578 8.424 0.154 RESID 56 (V): N 124.648 124.648 120.393 4.255 RESID 56 (V): HA 4.355 4.355 4.558 -0.203 RESID 56 (V): CA 57.070 57.070 57.715 -0.645 RESID 56 (V): CB 29.806 29.806 32.514 -2.708 RESID 56 (V): H 7.661 7.661 8.287 -0.626 RESID 57 (P): HA 4.117 4.117 4.247 -0.130 RESID 57 (P): CA 61.241 61.241 63.413 -2.172 RESID 57 (P): CB 29.245 29.245 31.843 -2.598 RESID 58 (G): N 109.755 109.755 111.267 -1.512 RESID 58 (G): CA 42.847 42.847 45.193 -2.346 RESID 58 (G): H 8.577 8.577 8.437 0.140 RESID 59 (C): N 118.400 118.400 119.957 -1.557 RESID 59 (C): HA 4.055 4.055 4.313 -0.258 RESID 59 (C): CA 59.324 59.324 61.231 -1.907 RESID 59 (C): CB 24.178 24.178 28.322 -4.144 RESID 59 (C): H 7.631 7.631 7.490 0.141 RESID 60 (G): N 119.002 119.002 113.793 5.209 RESID 60 (G): CA 42.139 42.139 45.261 -3.122 RESID 60 (G): H 10.447 10.447 8.602 1.845 RESID 61 (K): N 122.250 122.250 120.373 1.877 RESID 61 (K): HA 4.331 4.331 4.746 -0.415 RESID 61 (K): CA 52.944 52.944 55.131 -2.187 RESID 61 (K): CB 33.173 33.173 33.991 -0.818 RESID 61 (K): H 8.233 8.233 7.240 0.993 RESID 62 (I): N 118.312 118.312 119.459 -1.147 RESID 62 (I): HA 4.296 4.296 4.720 -0.424 RESID 62 (I): CA 57.386 57.386 59.418 -2.032 RESID 62 (I): CB 39.003 39.003 42.090 -3.087 RESID 62 (I): H 7.272 7.272 8.458 -1.186 RESID 63 (F): N 125.445 125.445 124.030 1.415 RESID 63 (F): HA 5.300 5.300 5.360 -0.060 RESID 63 (F): CA 53.494 53.494 56.106 -2.612 RESID 63 (F): CB 39.791 39.791 40.379 -0.588 RESID 63 (F): H 8.876 8.876 8.744 0.132 RESID 64 (V): N 122.504 122.504 122.806 -0.302 RESID 64 (V): HA 4.320 4.320 4.347 -0.027 RESID 64 (V): CA 58.528 58.528 61.370 -2.842 RESID 64 (V): CB 32.571 32.571 33.627 -1.056 RESID 64 (V): H 9.161 9.161 8.150 1.011 RESID 65 (E): N 127.687 127.687 124.112 3.575 RESID 65 (E): HA 4.677 4.677 5.156 -0.479 RESID 65 (E): CA 51.445 51.445 53.630 -2.186 RESID 65 (E): CB 28.559 28.559 33.736 -5.177 RESID 65 (E): H 8.601 8.601 8.150 0.451 RESID 66 (F): N 126.672 126.672 121.966 4.706 RESID 66 (F): HA 5.093 5.093 5.494 -0.401 RESID 66 (F): CA 55.185 55.185 56.351 -1.166 RESID 66 (F): CB 39.141 39.141 42.773 -3.631 RESID 66 (F): H 9.352 9.352 8.642 0.710 RESID 67 (T): N 109.616 109.616 113.082 -3.466 RESID 67 (T): HA 4.248 4.248 4.311 -0.063 RESID 67 (T): CA 60.963 60.963 63.900 -2.937 RESID 67 (T): CB 66.974 66.974 69.484 -2.510 RESID 67 (T): H 9.072 9.072 8.532 0.540 RESID 68 (S): N 111.776 111.776 114.261 -2.485 RESID 68 (S): HA 4.922 4.922 5.029 -0.107 RESID 68 (S): CA 53.411 53.411 56.962 -3.551 RESID 68 (S): CB 63.507 63.507 66.153 -2.646 RESID 68 (S): H 7.511 7.511 7.489 0.022 RESID 69 (V): N 123.476 123.476 121.350 2.126 RESID 69 (V): HA 3.405 3.405 3.841 -0.436 RESID 69 (V): CA 62.588 62.588 65.063 -2.475 RESID 69 (V): CB 28.878 28.878 31.691 -2.813 RESID 69 (V): H 8.854 8.854 8.924 -0.070 RESID 70 (F): N 119.530 119.530 118.755 0.775 RESID 70 (F): HA 4.229 4.229 4.193 0.036 RESID 70 (F): CA 57.902 57.902 61.969 -4.067 RESID 70 (F): CB 36.263 36.263 38.749 -2.486 RESID 70 (F): H 7.673 7.673 7.978 -0.305 RESID 71 (D): N 120.024 120.024 119.761 0.263 RESID 71 (D): HA 4.176 4.176 4.349 -0.173 RESID 71 (D): CA 54.306 54.306 57.551 -3.245 RESID 71 (D): CB 37.867 37.867 40.456 -2.589 RESID 71 (D): H 7.585 7.585 8.077 -0.492 RESID 72 (C): N 119.689 119.689 115.993 3.696 RESID 72 (C): HA 2.796 2.796 3.053 -0.257 RESID 72 (C): CA 57.147 57.147 61.379 -4.232 RESID 72 (C): CB 25.349 25.349 27.545 -2.196 RESID 72 (C): H 7.087 7.087 7.439 -0.352 RESID 73 (Q): N 117.350 117.350 119.804 -2.454 RESID 73 (Q): HA 4.406 4.406 4.036 0.370 RESID 73 (Q): CA 56.361 56.361 58.714 -2.353 RESID 73 (Q): CB 26.883 26.883 28.504 -1.621 RESID 73 (Q): H 8.478 8.478 7.878 0.600 RESID 74 (K): N 119.692 119.692 119.128 0.564 RESID 74 (K): HA 3.774 3.774 4.127 -0.353 RESID 74 (K): CA 56.827 56.827 58.253 -1.426 RESID 74 (K): CB 29.502 29.502 32.477 -2.975 RESID 74 (K): H 7.468 7.468 7.315 0.153 RESID 75 (A): N 124.287 124.287 122.920 1.367 RESID 75 (A): HA 2.595 2.595 3.616 -1.021 RESID 75 (A): CA 51.696 51.696 54.847 -3.151 RESID 75 (A): CB 17.091 17.091 18.359 -1.268 RESID 75 (A): H 7.549 7.549 7.972 -0.423 RESID 76 (M): N 118.919 118.919 119.173 -0.254 RESID 76 (M): HA 3.490 3.490 3.877 -0.387 RESID 76 (M): CA 56.956 56.956 58.268 -1.312 RESID 76 (M): CB 28.966 28.966 32.147 -3.181 RESID 76 (M): H 8.700 8.700 8.330 0.370 RESID 77 (Q): N 118.282 118.282 114.027 4.255 RESID 77 (Q): HA 3.856 3.856 4.062 -0.206 RESID 77 (Q): CA 55.700 55.700 56.750 -1.050 RESID 77 (Q): CB 25.781 25.781 28.474 -2.693 RESID 77 (Q): H 7.798 7.798 8.024 -0.226 RESID 78 (G): N 106.137 106.137 106.318 -0.181 RESID 78 (G): CA 43.748 43.748 45.774 -2.026 RESID 78 (G): H 7.797 7.797 7.349 0.448 RESID 79 (L): N 118.753 118.753 117.306 1.447 RESID 79 (L): HA 4.190 4.190 4.651 -0.461 RESID 79 (L): CA 53.263 53.263 53.843 -0.580 RESID 79 (L): CB 40.914 40.914 43.214 -2.300 RESID 79 (L): H 8.039 8.039 7.442 0.597 RESID 80 (T): N 114.360 114.360 118.133 -3.773 RESID 80 (T): HA 3.550 3.550 3.874 -0.324 RESID 80 (T): CA 63.539 63.539 65.548 -2.009 RESID 80 (T): CB 66.102 66.102 68.428 -2.326 RESID 80 (T): H 7.177 7.177 8.169 -0.992 RESID 81 (G): N 115.554 115.554 115.698 -0.144 RESID 81 (G): CA 42.993 42.993 45.338 -2.345 RESID 81 (G): H 8.680 8.680 8.374 0.306 RESID 82 (R): N 120.945 120.945 121.019 -0.074 RESID 82 (R): HA 4.093 4.093 4.345 -0.252 RESID 82 (R): CA 53.446 53.446 55.448 -2.002 RESID 82 (R): CB 28.148 28.148 31.624 -3.476 RESID 82 (R): H 7.520 7.520 7.699 -0.179 RESID 83 (K): N 121.584 121.584 119.584 2.000 RESID 83 (K): HA 5.008 5.008 5.008 -0.000 RESID 83 (K): CA 52.722 52.722 55.437 -2.715 RESID 83 (K): CB 31.590 31.590 33.036 -1.446 RESID 83 (K): H 8.165 8.165 8.555 -0.390 RESID 84 (F): N 125.104 125.104 125.164 -0.060 RESID 84 (F): HA 4.437 4.437 4.640 -0.203 RESID 84 (F): CA 54.773 54.773 55.253 -0.480 RESID 84 (F): CB 39.087 39.087 36.410 2.677 RESID 84 (F): H 8.656 8.656 9.209 -0.553 RESID 85 (A): N 127.849 127.849 122.115 5.734 RESID 85 (A): HA 3.768 3.768 4.298 -0.530 RESID 85 (A): CA 51.048 51.048 53.104 -2.056 RESID 85 (A): CB 14.121 14.121 19.367 -5.247 RESID 85 (A): H 8.831 8.831 7.448 1.383 RESID 86 (N): N 113.065 113.065 116.272 -3.207 RESID 86 (N): HA 4.359 4.359 4.773 -0.414 RESID 86 (N): CA 51.409 51.409 53.591 -2.182 RESID 86 (N): CB 35.722 35.722 39.209 -3.487 RESID 86 (N): H 8.406 8.406 8.561 -0.155 RESID 87 (R): N 121.167 121.167 119.493 1.674 RESID 87 (R): HA 4.521 4.521 4.580 -0.059 RESID 87 (R): CA 52.786 52.786 54.308 -1.522 RESID 87 (R): CB 29.880 29.880 32.779 -2.900 RESID 87 (R): H 8.250 8.250 7.879 0.371 RESID 88 (V): N 121.437 121.437 118.993 2.444 RESID 88 (V): HA 4.274 4.274 4.410 -0.136 RESID 88 (V): CA 59.281 59.281 61.641 -2.360 RESID 88 (V): CB 30.290 30.290 32.374 -2.084 RESID 88 (V): H 8.279 8.279 8.245 0.034 RESID 89 (V): N 127.754 127.754 121.377 6.377 RESID 89 (V): HA 4.112 4.112 4.226 -0.114 RESID 89 (V): CA 61.131 61.131 60.665 0.466 RESID 89 (V): CB 30.108 30.108 34.702 -4.594 RESID 89 (V): H 8.601 8.601 7.941 0.660 RESID 90 (V): N 127.874 127.874 120.302 7.572 RESID 90 (V): HA 4.321 4.321 4.459 -0.138 RESID 90 (V): CA 58.489 58.489 60.081 -1.592 RESID 90 (V): CB 32.346 32.346 33.149 -0.803 RESID 90 (V): H 7.866 7.866 8.157 -0.291 RESID 91 (T): N 114.187 114.187 115.353 -1.166 RESID 91 (T): HA 5.528 5.528 5.205 0.324 RESID 91 (T): CA 56.193 56.193 60.106 -3.913 RESID 91 (T): CB 69.553 69.553 70.924 -1.371 RESID 91 (T): H 8.119 8.119 8.134 -0.015 RESID 92 (K): N 116.111 116.111 121.112 -5.001 RESID 92 (K): HA 4.346 4.346 4.489 -0.143 RESID 92 (K): CA 52.654 52.654 55.085 -2.431 RESID 92 (K): CB 33.887 33.887 36.863 -2.976 RESID 92 (K): H 8.199 8.199 8.467 -0.268 RESID 93 (Y): N 121.017 121.017 121.029 -0.012 RESID 93 (Y): HA 4.960 4.960 4.430 0.530 RESID 93 (Y): CA 56.410 56.410 59.264 -2.854 RESID 93 (Y): CB 36.540 36.540 38.940 -2.400 RESID 93 (Y): H 8.450 8.450 8.438 0.012 RESID 94 (C): N 119.566 119.566 119.604 -0.038 RESID 94 (C): HA 4.812 4.812 4.843 -0.031 RESID 94 (C): CA 54.001 54.001 56.866 -2.865 RESID 94 (C): CB 27.586 27.586 31.996 -4.410 RESID 94 (C): H 8.614 8.614 8.438 0.176 RESID 95 (D): N 128.707 128.707 120.268 8.439 RESID 95 (D): HA 4.837 4.837 5.062 -0.225 RESID 95 (D): CA 50.010 50.010 52.110 -2.100 RESID 95 (D): CB 39.716 39.716 44.175 -4.459 RESID 95 (D): H 8.969 8.969 8.909 0.060 RESID 96 (P): CB 29.735 29.735 32.216 -2.481 RESID 97 (D): N 118.102 118.102 118.799 -0.697 RESID 97 (D): HA 4.429 4.429 4.511 -0.082 RESID 97 (D): CA 55.041 55.041 57.571 -2.530 RESID 97 (D): CB 37.759 37.759 40.513 -2.754 RESID 97 (D): H 8.189 8.189 8.855 -0.666 RESID 98 (S): N 116.394 116.394 111.534 4.860 RESID 98 (S): HA 3.961 3.961 4.289 -0.328 RESID 98 (S): CA 59.519 59.519 59.487 0.032 RESID 98 (S): H 7.792 7.792 8.240 -0.448 RESID 99 (Y): N 121.890 121.890 121.403 0.487 RESID 99 (Y): HA 3.742 3.742 4.596 -0.854 RESID 99 (Y): CA 58.797 58.797 59.435 -0.638 RESID 99 (Y): CB 36.175 36.175 40.295 -4.120 RESID 99 (Y): H 7.625 7.625 7.674 -0.049 RESID 100 (H): N 118.065 118.065 117.628 0.437 RESID 100 (H): HA 4.130 4.130 4.334 -0.204 RESID 100 (H): CA 55.608 55.608 58.666 -3.058 RESID 100 (H): CB 25.794 25.794 30.206 -4.412 RESID 100 (H): H 8.425 8.425 8.210 0.214 RESID 101 (R): N 116.756 116.756 117.639 -0.883 RESID 101 (R): HA 4.101 4.101 4.543 -0.442 RESID 101 (R): CA 53.641 53.641 53.840 -0.199 RESID 101 (R): CB 28.109 28.109 32.047 -3.938 RESID 101 (R): H 7.406 7.406 7.643 -0.237 RESID 102 (R): N 115.254 115.254 121.321 -6.067 RESID 102 (R): HA 2.300 2.300 2.701 -0.401 RESID 102 (R): CA 53.586 53.586 55.549 -1.963 RESID 102 (R): CB 25.084 25.084 28.748 -3.664 RESID 102 (R): H 7.297 7.297 8.698 -1.401 RESID 103 (D): N 119.588 119.588 121.347 -1.759 RESID 103 (D): HA 4.346 4.346 4.459 -0.113 RESID 103 (D): CA 49.581 49.581 53.474 -3.893 RESID 103 (D): CB 37.749 37.749 39.995 -2.246 RESID 103 (D): H 7.467 7.467 7.418 0.049 RESID 104 (F): N 120.438 120.438 121.044 -0.606 RESID 104 (F): HA 4.340 4.340 4.720 -0.380 RESID 104 (F): CA 52.701 52.701 57.245 -4.544 RESID 104 (F): CB 36.842 36.842 40.248 -3.406 RESID 104 (F): H 7.138 7.138 7.526 -0.388 N HA C CA CB H RESID 3 (H): -0.406 0.363 ----- -3.110 -2.833 -0.542 RESID 4 (P): ----- -1.350 ----- -2.655 -1.698 ----- RESID 5 (T): 1.725 -0.110 ----- -2.822 -1.531 -1.298 RESID 6 (E): -5.799 -0.167 ----- -2.468 -3.382 1.340 RESID 7 (V): 0.311 0.351 ----- -1.713 -2.278 0.935 RESID 8 (L): 1.476 -0.412 ----- -3.680 -1.079 1.218 RESID 9 (C): -2.311 0.426 ----- -4.600 -2.318 0.133 RESID 10 (L): -0.856 -0.310 ----- -1.978 -4.244 0.398 RESID 11 (M): 0.539 -0.260 ----- -2.511 0.554 0.933 RESID 12 (N): -3.413 -0.374 ----- -2.435 -3.502 0.320 RESID 13 (M): -0.773 -0.221 ----- -2.919 -1.534 0.353 RESID 14 (V): -0.929 0.136 ----- -4.568 -1.441 -0.549 RESID 15 (L): 4.829 -0.002 ----- -3.291 -2.563 0.100 RESID 16 (P): ----- -0.481 ----- -7.762 -1.637 ----- RESID 17 (E): 4.455 -0.381 ----- -1.987 -3.108 0.126 RESID 18 (E): -6.021 -0.612 ----- 0.486 -5.059 1.192 RESID 19 (L): -7.756 -0.054 ----- -4.496 0.333 -1.172 RESID 20 (L): 2.903 -0.377 ----- -0.557 -1.407 -0.578 RESID 21 (D): -0.659 -0.180 ----- -2.781 -0.289 0.397 RESID 22 (D): 3.189 0.013 ----- -1.764 -2.833 0.222 RESID 23 (E): 1.894 0.047 ----- -1.860 -2.762 -0.389 RESID 24 (E): 1.921 -0.157 ----- -1.669 -3.715 -0.050 RESID 25 (Y): -1.413 -0.186 ----- -1.841 -2.576 1.029 RESID 26 (E): -1.112 -0.457 ----- -3.370 -3.032 -0.104 RESID 27 (E): -1.170 -0.156 ----- -2.683 -2.772 -0.270 RESID 28 (I): 2.933 -0.087 ----- -2.437 -2.649 0.280 RESID 29 (V): -0.659 -0.419 ----- -1.989 -2.534 0.793 RESID 30 (E): -3.147 -0.031 ----- -3.875 -3.155 -0.504 RESID 31 (D): 1.932 -0.013 ----- -2.788 -3.481 -0.220 RESID 32 (V): 2.273 -0.273 ----- -0.249 -3.424 1.515 RESID 33 (R): 0.911 -0.418 ----- -1.394 -2.923 0.350 RESID 34 (D): 3.545 -0.170 ----- -1.839 -3.033 0.413 RESID 35 (E): 1.537 -0.016 ----- -2.236 -2.359 0.627 RESID 36 (C): -4.103 -0.097 ----- 0.948 -2.394 0.449 RESID 37 (S): -1.788 0.900 ----- -3.005 -2.148 0.275 RESID 38 (K): -0.322 -0.138 ----- -2.499 -2.722 -0.783 RESID 39 (Y): 0.991 -0.360 ----- -1.319 -2.681 -0.056 RESID 40 (G): -3.371 ----- ----- -3.457 ----- -0.173 RESID 41 (L): -3.014 -0.563 ----- -1.401 -4.924 -0.480 RESID 42 (V): 0.257 -0.449 ----- -3.216 -1.812 -0.044 RESID 43 (K): 3.789 0.001 ----- -3.354 -1.510 0.668 RESID 44 (S): 1.937 -0.141 ----- -1.482 -2.674 0.493 RESID 45 (I): -1.571 0.322 ----- -3.055 -0.550 -0.218 RESID 46 (E): -2.950 0.080 ----- -2.701 -0.196 0.180 RESID 47 (I): -5.366 0.083 ----- -1.830 -1.982 0.172 RESID 48 (P): ----- ----- ----- ----- -2.535 ----- RESID 49 (R): 2.118 0.034 ----- ----- -1.622 -0.356 RESID 50 (P): ----- -0.150 ----- -1.837 -2.657 ----- RESID 51 (V): -4.465 0.175 ----- -4.176 0.621 -0.490 RESID 52 (D): -1.361 -0.032 ----- -1.615 -2.263 -0.357 RESID 53 (G): 4.831 ----- ----- -1.901 ----- 0.928 RESID 54 (V): -0.498 0.094 ----- -3.804 -1.069 -0.005 RESID 55 (E): 0.705 -0.153 ----- -1.997 -3.151 0.154 RESID 56 (V): 4.255 -0.203 ----- -0.645 -2.708 -0.626 RESID 57 (P): ----- -0.130 ----- -2.172 -2.598 ----- RESID 58 (G): -1.512 ----- ----- -2.346 ----- 0.140 RESID 59 (C): -1.557 -0.258 ----- -1.907 -4.144 0.141 RESID 60 (G): 5.209 ----- ----- -3.122 ----- 1.845 RESID 61 (K): 1.877 -0.415 ----- -2.187 -0.818 0.993 RESID 62 (I): -1.147 -0.424 ----- -2.032 -3.087 -1.186 RESID 63 (F): 1.415 -0.060 ----- -2.612 -0.588 0.132 RESID 64 (V): -0.302 -0.027 ----- -2.842 -1.056 1.011 RESID 65 (E): 3.575 -0.479 ----- -2.186 -5.177 0.451 RESID 66 (F): 4.706 -0.401 ----- -1.166 -3.631 0.710 RESID 67 (T): -3.466 -0.063 ----- -2.937 -2.510 0.540 RESID 68 (S): -2.485 -0.107 ----- -3.551 -2.646 0.022 RESID 69 (V): 2.126 -0.436 ----- -2.475 -2.813 -0.070 RESID 70 (F): 0.775 0.036 ----- -4.067 -2.486 -0.305 RESID 71 (D): 0.263 -0.173 ----- -3.245 -2.589 -0.492 RESID 72 (C): 3.696 -0.257 ----- -4.232 -2.196 -0.352 RESID 73 (Q): -2.454 0.370 ----- -2.353 -1.621 0.600 RESID 74 (K): 0.564 -0.353 ----- -1.426 -2.975 0.153 RESID 75 (A): 1.367 -1.021 ----- -3.151 -1.268 -0.423 RESID 76 (M): -0.254 -0.387 ----- -1.312 -3.181 0.370 RESID 77 (Q): 4.255 -0.206 ----- -1.050 -2.693 -0.226 RESID 78 (G): -0.181 ----- ----- -2.026 ----- 0.448 RESID 79 (L): 1.447 -0.461 ----- -0.580 -2.300 0.597 RESID 80 (T): -3.773 -0.324 ----- -2.009 -2.326 -0.992 RESID 81 (G): -0.144 ----- ----- -2.345 ----- 0.306 RESID 82 (R): -0.074 -0.252 ----- -2.002 -3.476 -0.179 RESID 83 (K): 2.000 -0.000 ----- -2.715 -1.446 -0.390 RESID 84 (F): -0.060 -0.203 ----- -0.480 2.677 -0.553 RESID 85 (A): 5.734 -0.530 ----- -2.056 -5.247 1.383 RESID 86 (N): -3.207 -0.414 ----- -2.182 -3.487 -0.155 RESID 87 (R): 1.674 -0.059 ----- -1.522 -2.900 0.371 RESID 88 (V): 2.444 -0.136 ----- -2.360 -2.084 0.034 RESID 89 (V): 6.377 -0.114 ----- 0.466 -4.594 0.660 RESID 90 (V): 7.572 -0.138 ----- -1.592 -0.803 -0.291 RESID 91 (T): -1.166 0.324 ----- -3.913 -1.371 -0.015 RESID 92 (K): -5.001 -0.143 ----- -2.431 -2.976 -0.268 RESID 93 (Y): -0.012 0.530 ----- -2.854 -2.400 0.012 RESID 94 (C): -0.038 -0.031 ----- -2.865 -4.410 0.176 RESID 95 (D): 8.439 -0.225 ----- -2.100 -4.459 0.060 RESID 96 (P): ----- ----- ----- ----- -2.481 ----- RESID 97 (D): -0.697 -0.082 ----- -2.530 -2.754 -0.666 RESID 98 (S): 4.860 -0.328 ----- 0.032 ----- -0.448 RESID 99 (Y): 0.487 -0.854 ----- -0.638 -4.120 -0.049 RESID 100 (H): 0.437 -0.204 ----- -3.058 -4.412 0.214 RESID 101 (R): -0.883 -0.442 ----- -0.199 -3.938 -0.237 RESID 102 (R): -6.067 -0.401 ----- -1.963 -3.664 -1.401 RESID 103 (D): -1.759 -0.113 ----- -3.893 -2.246 0.049 RESID 104 (F): -0.606 -0.380 ----- -4.544 -3.406 -0.388 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 96 Average Difference: -0.255 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 94 Average Difference: 0.178 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.659 ppm Count: 100 Average Difference: 2.351 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 2.811 ppm Count: 95 Average Difference: 2.484 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 96 Average Difference: -0.094 +/- 0.616 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 45.842 -3.385 RESID 3 (H): N 118.891 118.891 119.646 -0.755 RESID 3 (H): HA 4.833 4.833 4.951 -0.118 RESID 3 (H): CA 50.518 50.518 53.702 -3.184 RESID 3 (H): CB 26.412 26.412 30.522 -4.110 RESID 3 (H): H 8.079 8.079 8.283 -0.204 RESID 4 (P): HA 2.016 2.016 3.308 -1.292 RESID 4 (P): CA 59.967 59.967 62.509 -2.542 RESID 4 (P): CB 29.938 29.938 32.037 -2.099 RESID 5 (T): N 113.236 113.236 111.222 2.014 RESID 5 (T): HA 4.430 4.430 4.552 -0.122 RESID 5 (T): CA 56.748 56.748 59.615 -2.868 RESID 5 (T): CB 69.859 69.859 71.633 -1.774 RESID 5 (T): H 6.242 6.242 7.809 -1.567 RESID 6 (E): N 114.417 114.417 120.529 -6.112 RESID 6 (E): HA 4.175 4.175 4.186 -0.011 RESID 6 (E): CA 55.424 55.424 57.337 -1.913 RESID 6 (E): CB 26.129 26.129 29.318 -3.189 RESID 6 (E): H 10.185 10.185 8.681 1.504 RESID 7 (V): N 119.290 119.290 116.247 3.043 RESID 7 (V): HA 5.038 5.038 4.884 0.154 RESID 7 (V): CA 58.276 58.276 59.909 -1.633 RESID 7 (V): CB 30.522 30.522 34.215 -3.693 RESID 7 (V): H 8.270 8.270 7.484 0.786 RESID 8 (L): N 130.138 130.138 124.516 5.622 RESID 8 (L): HA 4.641 4.641 4.987 -0.346 RESID 8 (L): CA 49.788 49.788 53.456 -3.668 RESID 8 (L): CB 43.885 43.885 46.577 -2.692 RESID 8 (L): H 9.316 9.316 8.978 0.338 RESID 9 (C): N 123.769 123.769 121.799 1.970 RESID 9 (C): HA 5.039 5.039 5.183 -0.144 RESID 9 (C): CA 53.248 53.248 56.634 -3.386 RESID 9 (C): CB 26.228 26.228 29.919 -3.691 RESID 9 (C): H 8.902 8.902 9.062 -0.160 RESID 10 (L): N 127.313 127.313 129.116 -1.803 RESID 10 (L): HA 4.584 4.584 4.561 0.023 RESID 10 (L): CA 51.368 51.368 53.445 -2.077 RESID 10 (L): CB 40.709 40.709 43.153 -2.444 RESID 10 (L): H 9.203 9.203 9.076 0.127 RESID 11 (M): N 124.158 124.158 123.623 0.535 RESID 11 (M): HA 4.481 4.481 4.626 -0.145 RESID 11 (M): CA 52.655 52.655 55.332 -2.677 RESID 11 (M): CB 33.156 33.156 35.053 -1.897 RESID 11 (M): H 9.161 9.161 8.500 0.661 RESID 12 (N): N 114.067 114.067 113.918 0.149 RESID 12 (N): HA 4.281 4.281 4.341 -0.060 RESID 12 (N): CA 51.685 51.685 54.409 -2.724 RESID 12 (N): CB 35.314 35.314 36.863 -1.549 RESID 12 (N): H 8.842 8.842 9.041 -0.199 RESID 13 (M): N 118.202 118.202 117.665 0.537 RESID 13 (M): HA 3.952 3.952 4.333 -0.381 RESID 13 (M): CA 55.132 55.132 58.572 -3.439 RESID 13 (M): CB 31.944 31.944 34.006 -2.062 RESID 13 (M): H 8.519 8.519 8.222 0.297 RESID 14 (V): N 110.436 110.436 112.650 -2.214 RESID 14 (V): HA 4.452 4.452 4.465 -0.013 RESID 14 (V): CA 55.821 55.821 60.145 -4.324 RESID 14 (V): CB 32.754 32.754 33.905 -1.151 RESID 14 (V): H 6.949 6.949 7.446 -0.497 RESID 15 (L): N 123.248 123.248 122.455 0.793 RESID 15 (L): HA 4.779 4.779 4.744 0.035 RESID 15 (L): CA 48.881 48.881 52.463 -3.582 RESID 15 (L): CB 39.500 39.500 42.024 -2.524 RESID 15 (L): H 8.346 8.346 8.440 -0.094 RESID 16 (P): HA 3.883 3.883 4.386 -0.503 RESID 16 (P): CA 56.106 56.106 64.005 -7.899 RESID 16 (P): CB 29.513 29.513 31.785 -2.272 RESID 17 (E): N 119.496 119.496 115.569 3.927 RESID 17 (E): HA 4.111 4.111 4.511 -0.400 RESID 17 (E): CA 54.495 54.495 56.121 -1.626 RESID 17 (E): CB 26.888 26.888 29.605 -2.717 RESID 17 (E): H 7.754 7.754 8.281 -0.527 RESID 18 (E): N 112.697 112.697 118.923 -6.226 RESID 18 (E): HA 3.978 3.978 4.563 -0.585 RESID 18 (E): CA 56.285 56.285 56.205 0.080 RESID 18 (E): CB 26.076 26.076 31.038 -4.962 RESID 18 (E): H 8.975 8.975 7.992 0.983 RESID 19 (L): N 113.096 113.096 119.289 -6.193 RESID 19 (L): HA 4.419 4.419 4.630 -0.211 RESID 19 (L): CA 50.949 50.949 54.783 -3.834 RESID 19 (L): CB 40.343 40.343 42.543 -2.200 RESID 19 (L): H 7.266 7.266 7.950 -0.684 RESID 20 (L): N 119.130 119.130 117.530 1.600 RESID 20 (L): HA 4.038 4.038 4.170 -0.132 RESID 20 (L): CA 54.002 54.002 55.663 -1.661 RESID 20 (L): CB 40.266 40.266 41.623 -1.357 RESID 20 (L): H 7.102 7.102 7.701 -0.599 RESID 21 (D): N 120.713 120.713 119.711 1.002 RESID 21 (D): HA 4.607 4.607 4.634 -0.027 RESID 21 (D): CA 50.806 50.806 54.250 -3.444 RESID 21 (D): CB 40.567 40.567 39.744 0.823 RESID 21 (D): H 8.071 8.071 8.030 0.041 RESID 22 (D): N 126.353 126.353 122.488 3.865 RESID 22 (D): HA 4.242 4.242 4.369 -0.127 RESID 22 (D): CA 55.650 55.650 56.565 -0.915 RESID 22 (D): CB 38.083 38.083 41.200 -3.117 RESID 22 (D): H 8.835 8.835 8.169 0.666 RESID 23 (E): N 119.623 119.623 115.294 4.329 RESID 23 (E): HA 4.066 4.066 4.430 -0.364 RESID 23 (E): CA 56.840 56.840 57.379 -0.539 RESID 23 (E): CB 26.412 26.412 30.013 -3.601 RESID 23 (E): H 8.177 8.177 8.124 0.053 RESID 24 (E): N 121.959 121.959 121.411 0.548 RESID 24 (E): HA 3.996 3.996 4.311 -0.315 RESID 24 (E): CA 56.361 56.361 59.038 -2.677 RESID 24 (E): CB 26.457 26.457 29.828 -3.371 RESID 24 (E): H 8.218 8.218 7.758 0.460 RESID 25 (Y): N 119.522 119.522 121.043 -1.521 RESID 25 (Y): HA 3.951 3.951 3.948 0.003 RESID 25 (Y): CA 59.647 59.647 62.398 -2.752 RESID 25 (Y): CB 36.005 36.005 38.576 -2.571 RESID 25 (Y): H 8.694 8.694 8.433 0.261 RESID 26 (E): N 116.410 116.410 116.828 -0.418 RESID 26 (E): HA 3.702 3.702 3.979 -0.277 RESID 26 (E): CA 56.329 56.329 58.909 -2.580 RESID 26 (E): CB 26.178 26.178 29.251 -3.073 RESID 26 (E): H 7.852 7.852 8.827 -0.975 RESID 27 (E): N 118.895 118.895 120.665 -1.770 RESID 27 (E): HA 3.921 3.921 4.039 -0.118 RESID 27 (E): CA 56.445 56.445 59.139 -2.694 RESID 27 (E): CB 26.240 26.240 29.664 -3.424 RESID 27 (E): H 7.555 7.555 7.622 -0.067 RESID 28 (I): N 121.720 121.720 119.056 2.664 RESID 28 (I): HA 3.642 3.642 3.649 -0.007 RESID 28 (I): CA 62.355 62.355 64.894 -2.539 RESID 28 (I): CB 35.066 35.066 37.534 -2.468 RESID 28 (I): H 7.918 7.918 8.133 -0.215 RESID 29 (V): N 119.336 119.336 119.713 -0.377 RESID 29 (V): HA 3.035 3.035 3.564 -0.529 RESID 29 (V): CA 64.607 64.607 67.015 -2.408 RESID 29 (V): CB 29.064 29.064 30.753 -1.689 RESID 29 (V): H 7.832 7.832 7.314 0.518 RESID 30 (E): N 116.291 116.291 119.621 -3.330 RESID 30 (E): HA 3.877 3.877 3.957 -0.080 RESID 30 (E): CA 56.061 56.061 59.860 -3.799 RESID 30 (E): CB 26.111 26.111 29.067 -2.956 RESID 30 (E): H 7.405 7.405 7.575 -0.170 RESID 31 (D): N 120.811 120.811 120.083 0.728 RESID 31 (D): HA 4.374 4.374 4.319 0.055 RESID 31 (D): CA 54.532 54.532 57.329 -2.797 RESID 31 (D): CB 37.285 37.285 40.556 -3.271 RESID 31 (D): H 8.471 8.471 8.394 0.077 RESID 32 (V): N 121.006 121.006 118.999 2.007 RESID 32 (V): HA 3.411 3.411 3.379 0.032 RESID 32 (V): CA 64.215 64.215 65.654 -1.439 RESID 32 (V): CB 28.545 28.545 31.413 -2.868 RESID 32 (V): H 8.655 8.655 7.225 1.430 RESID 33 (R): N 122.143 122.143 121.126 1.017 RESID 33 (R): HA 3.493 3.493 3.911 -0.418 RESID 33 (R): CA 58.431 58.431 60.170 -1.739 RESID 33 (R): CB 27.232 27.232 30.009 -2.777 RESID 33 (R): H 8.507 8.507 8.375 0.132 RESID 34 (D): N 120.971 120.971 118.972 1.999 RESID 34 (D): HA 4.256 4.256 4.287 -0.031 RESID 34 (D): CA 55.100 55.100 57.828 -2.728 RESID 34 (D): CB 38.076 38.076 40.772 -2.696 RESID 34 (D): H 8.633 8.633 8.328 0.305 RESID 35 (E): N 119.918 119.918 119.380 0.538 RESID 35 (E): HA 4.064 4.064 4.110 -0.046 RESID 35 (E): CA 56.431 56.431 59.010 -2.579 RESID 35 (E): CB 26.860 26.860 29.503 -2.643 RESID 35 (E): H 8.184 8.184 8.207 -0.023 RESID 36 (C): N 114.288 114.288 118.206 -3.918 RESID 36 (C): HA 4.374 4.374 4.562 -0.188 RESID 36 (C): CA 62.543 62.543 61.059 1.484 RESID 36 (C): CB 24.910 24.910 26.663 -1.753 RESID 36 (C): H 8.584 8.584 8.117 0.467 RESID 37 (S): N 114.987 114.987 115.959 -0.972 RESID 37 (S): HA 5.135 5.135 4.392 0.743 RESID 37 (S): CA 58.124 58.124 61.064 -2.940 RESID 37 (S): CB 60.481 60.481 62.955 -2.474 RESID 37 (S): H 8.164 8.164 7.779 0.385 RESID 38 (K): N 119.574 119.574 121.568 -1.994 RESID 38 (K): HA 3.804 3.804 4.053 -0.249 RESID 38 (K): CA 55.490 55.490 58.745 -3.255 RESID 38 (K): CB 29.371 29.371 32.481 -3.110 RESID 38 (K): H 7.111 7.111 7.605 -0.494 RESID 39 (Y): N 116.372 116.372 116.215 0.157 RESID 39 (Y): HA 4.304 4.304 4.686 -0.382 RESID 39 (Y): CA 55.924 55.924 57.348 -1.424 RESID 39 (Y): CB 37.122 37.122 39.250 -2.128 RESID 39 (Y): H 7.576 7.576 7.924 -0.348 RESID 40 (G): N 103.718 103.718 105.771 -2.053 RESID 40 (G): CA 42.186 42.186 45.044 -2.858 RESID 40 (G): H 7.380 7.380 7.501 -0.121 RESID 41 (L): N 118.877 118.877 121.686 -2.809 RESID 41 (L): HA 4.332 4.332 4.542 -0.210 RESID 41 (L): CA 53.070 53.070 53.580 -0.510 RESID 41 (L): CB 39.959 39.959 43.067 -3.108 RESID 41 (L): H 8.260 8.260 8.133 0.127 RESID 42 (V): N 127.032 127.032 127.794 -0.762 RESID 42 (V): HA 3.507 3.507 3.830 -0.323 RESID 42 (V): CA 59.948 59.948 62.513 -2.565 RESID 42 (V): CB 30.002 30.002 30.119 -0.117 RESID 42 (V): H 8.598 8.598 8.158 0.440 RESID 43 (K): N 130.977 130.977 128.760 2.217 RESID 43 (K): HA 4.126 4.126 3.980 0.146 RESID 43 (K): CA 55.022 55.022 59.341 -4.319 RESID 43 (K): CB 32.093 32.093 32.854 -0.761 RESID 43 (K): H 9.307 9.307 8.430 0.877 RESID 44 (S): N 110.453 110.453 108.600 1.853 RESID 44 (S): HA 4.492 4.492 4.720 -0.228 RESID 44 (S): CA 55.890 55.890 57.608 -1.718 RESID 44 (S): CB 62.940 62.940 65.625 -2.685 RESID 44 (S): H 7.938 7.938 7.831 0.107 RESID 45 (I): N 118.542 118.542 120.853 -2.311 RESID 45 (I): HA 5.050 5.050 4.819 0.231 RESID 45 (I): CA 57.531 57.531 60.848 -3.317 RESID 45 (I): CB 40.320 40.320 42.116 -1.796 RESID 45 (I): H 8.136 8.136 8.399 -0.263 RESID 46 (E): N 125.456 125.456 126.617 -1.161 RESID 46 (E): HA 4.700 4.700 4.752 -0.052 RESID 46 (E): CA 52.467 52.467 54.775 -2.308 RESID 46 (E): CB 30.763 30.763 31.759 -0.996 RESID 46 (E): H 9.364 9.364 9.107 0.257 RESID 47 (I): N 122.471 122.471 127.214 -4.743 RESID 47 (I): HA 4.705 4.705 4.575 0.130 RESID 47 (I): CA 56.335 56.335 58.232 -1.897 RESID 47 (I): CB 36.788 36.788 38.657 -1.869 RESID 47 (I): H 8.672 8.672 8.506 0.166 RESID 48 (P): CB 29.876 29.876 32.287 -2.411 RESID 49 (R): N 120.907 120.907 121.233 -0.326 RESID 49 (R): HA 4.707 4.707 4.697 0.010 RESID 49 (R): CB 29.928 29.928 31.099 -1.171 RESID 49 (R): H 7.944 7.944 8.238 -0.294 RESID 50 (P): HA 4.392 4.392 4.357 0.035 RESID 50 (P): CA 60.628 60.628 62.583 -1.955 RESID 50 (P): CB 29.626 29.626 32.069 -2.443 RESID 51 (V): N 121.425 121.425 121.294 0.131 RESID 51 (V): HA 3.987 3.987 4.018 -0.031 RESID 51 (V): CA 58.857 58.857 61.804 -2.947 RESID 51 (V): CB 32.238 32.238 32.069 0.168 RESID 51 (V): H 7.992 7.992 8.428 -0.436 RESID 52 (D): N 127.160 127.160 125.473 1.687 RESID 52 (D): HA 4.237 4.237 4.428 -0.191 RESID 52 (D): CA 53.288 53.288 55.133 -1.845 RESID 52 (D): CB 37.950 37.950 38.898 -0.948 RESID 52 (D): H 8.746 8.746 8.628 0.118 RESID 53 (G): N 108.483 108.483 110.992 -2.509 RESID 53 (G): CA 42.974 42.974 44.946 -1.972 RESID 53 (G): H 8.589 8.589 8.440 0.149 RESID 54 (V): N 120.874 120.874 120.525 0.349 RESID 54 (V): HA 4.159 4.159 4.402 -0.243 RESID 54 (V): CA 58.489 58.489 60.206 -1.717 RESID 54 (V): CB 32.033 32.033 34.054 -2.021 RESID 54 (V): H 7.804 7.804 7.116 0.688 RESID 55 (E): N 126.140 126.140 124.968 1.172 RESID 55 (E): HA 4.173 4.173 4.239 -0.066 RESID 55 (E): CA 53.696 53.696 56.330 -2.634 RESID 55 (E): CB 26.760 26.760 30.251 -3.491 RESID 55 (E): H 8.578 8.578 8.511 0.067 RESID 56 (V): N 124.648 124.648 114.481 10.167 RESID 56 (V): HA 4.355 4.355 4.541 -0.186 RESID 56 (V): CA 57.070 57.070 57.758 -0.688 RESID 56 (V): CB 29.806 29.806 32.485 -2.679 RESID 56 (V): H 7.661 7.661 8.308 -0.647 RESID 57 (P): HA 4.117 4.117 4.487 -0.370 RESID 57 (P): CA 61.241 61.241 63.638 -2.397 RESID 57 (P): CB 29.245 29.245 31.983 -2.738 RESID 58 (G): N 109.755 109.755 111.423 -1.668 RESID 58 (G): CA 42.847 42.847 45.169 -2.322 RESID 58 (G): H 8.577 8.577 8.642 -0.065 RESID 59 (C): N 118.400 118.400 118.723 -0.323 RESID 59 (C): HA 4.055 4.055 4.172 -0.117 RESID 59 (C): CA 59.324 59.324 60.810 -1.486 RESID 59 (C): CB 24.178 24.178 28.555 -4.377 RESID 59 (C): H 7.631 7.631 7.548 0.083 RESID 60 (G): N 119.002 119.002 114.643 4.359 RESID 60 (G): CA 42.139 42.139 45.571 -3.432 RESID 60 (G): H 10.447 10.447 9.087 1.360 RESID 61 (K): N 122.250 122.250 121.248 1.002 RESID 61 (K): HA 4.331 4.331 4.267 0.064 RESID 61 (K): CA 52.944 52.944 56.232 -3.288 RESID 61 (K): CB 33.173 33.173 33.075 0.098 RESID 61 (K): H 8.233 8.233 7.130 1.103 RESID 62 (I): N 118.312 118.312 118.662 -0.350 RESID 62 (I): HA 4.296 4.296 4.517 -0.221 RESID 62 (I): CA 57.386 57.386 59.242 -1.856 RESID 62 (I): CB 39.003 39.003 41.872 -2.869 RESID 62 (I): H 7.272 7.272 7.751 -0.479 RESID 63 (F): N 125.445 125.445 122.661 2.784 RESID 63 (F): HA 5.300 5.300 5.710 -0.410 RESID 63 (F): CA 53.494 53.494 56.077 -2.583 RESID 63 (F): CB 39.791 39.791 41.840 -2.049 RESID 63 (F): H 8.876 8.876 8.351 0.525 RESID 64 (V): N 122.504 122.504 118.916 3.588 RESID 64 (V): HA 4.320 4.320 5.048 -0.728 RESID 64 (V): CA 58.528 58.528 60.063 -1.535 RESID 64 (V): CB 32.571 32.571 36.609 -4.038 RESID 64 (V): H 9.161 9.161 9.310 -0.149 RESID 65 (E): N 127.687 127.687 124.763 2.924 RESID 65 (E): HA 4.677 4.677 4.821 -0.144 RESID 65 (E): CA 51.445 51.445 54.451 -3.006 RESID 65 (E): CB 28.559 28.559 33.185 -4.626 RESID 65 (E): H 8.601 8.601 8.939 -0.338 RESID 66 (F): N 126.672 126.672 123.213 3.459 RESID 66 (F): HA 5.093 5.093 5.568 -0.475 RESID 66 (F): CA 55.185 55.185 55.919 -0.734 RESID 66 (F): CB 39.141 39.141 41.716 -2.575 RESID 66 (F): H 9.352 9.352 9.070 0.282 RESID 67 (T): N 109.616 109.616 113.549 -3.933 RESID 67 (T): HA 4.248 4.248 4.605 -0.357 RESID 67 (T): CA 60.963 60.963 61.272 -0.309 RESID 67 (T): CB 66.974 66.974 69.420 -2.446 RESID 67 (T): H 9.072 9.072 8.247 0.825 RESID 68 (S): N 111.776 111.776 114.801 -3.025 RESID 68 (S): HA 4.922 4.922 4.897 0.025 RESID 68 (S): CA 53.411 53.411 57.165 -3.754 RESID 68 (S): CB 63.507 63.507 65.771 -2.264 RESID 68 (S): H 7.511 7.511 7.864 -0.353 RESID 69 (V): N 123.476 123.476 123.563 -0.087 RESID 69 (V): HA 3.405 3.405 3.907 -0.502 RESID 69 (V): CA 62.588 62.588 65.880 -3.292 RESID 69 (V): CB 28.878 28.878 31.891 -3.013 RESID 69 (V): H 8.854 8.854 8.899 -0.045 RESID 70 (F): N 119.530 119.530 117.247 2.283 RESID 70 (F): HA 4.229 4.229 4.261 -0.032 RESID 70 (F): CA 57.902 57.902 61.279 -3.377 RESID 70 (F): CB 36.263 36.263 38.567 -2.304 RESID 70 (F): H 7.673 7.673 8.485 -0.812 RESID 71 (D): N 120.024 120.024 119.930 0.094 RESID 71 (D): HA 4.176 4.176 5.038 -0.862 RESID 71 (D): CA 54.306 54.306 55.989 -1.683 RESID 71 (D): CB 37.867 37.867 42.173 -4.306 RESID 71 (D): H 7.585 7.585 8.285 -0.700 RESID 72 (C): N 119.689 119.689 122.034 -2.345 RESID 72 (C): HA 2.796 2.796 3.047 -0.251 RESID 72 (C): CA 57.147 57.147 62.956 -5.809 RESID 72 (C): CB 25.349 25.349 27.737 -2.388 RESID 72 (C): H 7.087 7.087 8.214 -1.127 RESID 73 (Q): N 117.350 117.350 116.689 0.661 RESID 73 (Q): HA 4.406 4.406 4.147 0.259 RESID 73 (Q): CA 56.361 56.361 58.532 -2.171 RESID 73 (Q): CB 26.883 26.883 28.597 -1.714 RESID 73 (Q): H 8.478 8.478 8.208 0.270 RESID 74 (K): N 119.692 119.692 119.116 0.576 RESID 74 (K): HA 3.774 3.774 4.269 -0.495 RESID 74 (K): CA 56.827 56.827 58.700 -1.873 RESID 74 (K): CB 29.502 29.502 32.850 -3.348 RESID 74 (K): H 7.468 7.468 7.544 -0.076 RESID 75 (A): N 124.287 124.287 122.475 1.812 RESID 75 (A): HA 2.595 2.595 3.975 -1.380 RESID 75 (A): CA 51.696 51.696 54.939 -3.243 RESID 75 (A): CB 17.091 17.091 18.340 -1.249 RESID 75 (A): H 7.549 7.549 7.846 -0.297 RESID 76 (M): N 118.919 118.919 117.408 1.511 RESID 76 (M): HA 3.490 3.490 3.919 -0.429 RESID 76 (M): CA 56.956 56.956 58.309 -1.353 RESID 76 (M): CB 28.966 28.966 31.786 -2.820 RESID 76 (M): H 8.700 8.700 8.341 0.359 RESID 77 (Q): N 118.282 118.282 118.212 0.070 RESID 77 (Q): HA 3.856 3.856 4.401 -0.545 RESID 77 (Q): CA 55.700 55.700 57.294 -1.594 RESID 77 (Q): CB 25.781 25.781 28.760 -2.979 RESID 77 (Q): H 7.798 7.798 7.604 0.194 RESID 78 (G): N 106.137 106.137 108.565 -2.428 RESID 78 (G): CA 43.748 43.748 46.919 -3.171 RESID 78 (G): H 7.797 7.797 8.229 -0.432 RESID 79 (L): N 118.753 118.753 117.987 0.766 RESID 79 (L): HA 4.190 4.190 4.502 -0.312 RESID 79 (L): CA 53.263 53.263 53.412 -0.149 RESID 79 (L): CB 40.914 40.914 42.624 -1.710 RESID 79 (L): H 8.039 8.039 7.317 0.722 RESID 80 (T): N 114.360 114.360 115.863 -1.503 RESID 80 (T): HA 3.550 3.550 3.990 -0.440 RESID 80 (T): CA 63.539 63.539 64.795 -1.256 RESID 80 (T): CB 66.102 66.102 69.337 -3.235 RESID 80 (T): H 7.177 7.177 7.502 -0.325 RESID 81 (G): N 115.554 115.554 117.088 -1.534 RESID 81 (G): CA 42.993 42.993 45.270 -2.277 RESID 81 (G): H 8.680 8.680 8.738 -0.058 RESID 82 (R): N 120.945 120.945 121.533 -0.588 RESID 82 (R): HA 4.093 4.093 4.360 -0.267 RESID 82 (R): CA 53.446 53.446 56.890 -3.444 RESID 82 (R): CB 28.148 28.148 31.811 -3.663 RESID 82 (R): H 7.520 7.520 7.434 0.086 RESID 83 (K): N 121.584 121.584 117.412 4.172 RESID 83 (K): HA 5.008 5.008 5.139 -0.131 RESID 83 (K): CA 52.722 52.722 55.619 -2.897 RESID 83 (K): CB 31.590 31.590 34.679 -3.089 RESID 83 (K): H 8.165 8.165 8.585 -0.419 RESID 84 (F): N 125.104 125.104 123.398 1.706 RESID 84 (F): HA 4.437 4.437 4.674 -0.237 RESID 84 (F): CA 54.773 54.773 56.365 -1.593 RESID 84 (F): CB 39.087 39.087 39.264 -0.177 RESID 84 (F): H 8.656 8.656 8.841 -0.185 RESID 85 (A): N 127.849 127.849 119.774 8.075 RESID 85 (A): HA 3.768 3.768 4.277 -0.509 RESID 85 (A): CA 51.048 51.048 52.633 -1.585 RESID 85 (A): CB 14.121 14.121 19.853 -5.732 RESID 85 (A): H 8.831 8.831 7.793 1.038 RESID 86 (N): N 113.065 113.065 116.813 -3.748 RESID 86 (N): HA 4.359 4.359 4.728 -0.369 RESID 86 (N): CA 51.409 51.409 53.484 -2.075 RESID 86 (N): CB 35.722 35.722 39.872 -4.150 RESID 86 (N): H 8.406 8.406 8.577 -0.171 RESID 87 (R): N 121.167 121.167 119.933 1.234 RESID 87 (R): HA 4.521 4.521 4.573 -0.052 RESID 87 (R): CA 52.786 52.786 54.105 -1.319 RESID 87 (R): CB 29.880 29.880 33.305 -3.425 RESID 87 (R): H 8.250 8.250 7.904 0.346 RESID 88 (V): N 121.437 121.437 122.155 -0.718 RESID 88 (V): HA 4.274 4.274 4.221 0.053 RESID 88 (V): CA 59.281 59.281 62.456 -3.175 RESID 88 (V): CB 30.290 30.290 31.304 -1.014 RESID 88 (V): H 8.279 8.279 8.298 -0.019 RESID 89 (V): N 127.754 127.754 128.352 -0.598 RESID 89 (V): HA 4.112 4.112 4.192 -0.080 RESID 89 (V): CA 61.131 61.131 61.987 -0.856 RESID 89 (V): CB 30.108 30.108 32.348 -2.240 RESID 89 (V): H 8.601 8.601 8.681 -0.080 RESID 90 (V): N 127.874 127.874 125.945 1.929 RESID 90 (V): HA 4.321 4.321 4.438 -0.117 RESID 90 (V): CA 58.489 58.489 59.967 -1.478 RESID 90 (V): CB 32.346 32.346 34.054 -1.708 RESID 90 (V): H 7.866 7.866 8.045 -0.179 RESID 91 (T): N 114.187 114.187 118.586 -4.399 RESID 91 (T): HA 5.528 5.528 5.033 0.495 RESID 91 (T): CA 56.193 56.193 59.945 -3.752 RESID 91 (T): CB 69.553 69.553 70.112 -0.559 RESID 91 (T): H 8.119 8.119 8.091 0.028 RESID 92 (K): N 116.111 116.111 122.073 -5.962 RESID 92 (K): HA 4.346 4.346 4.526 -0.180 RESID 92 (K): CA 52.654 52.654 55.011 -2.357 RESID 92 (K): CB 33.887 33.887 37.031 -3.144 RESID 92 (K): H 8.199 8.199 8.203 -0.004 RESID 93 (Y): N 121.017 121.017 119.633 1.384 RESID 93 (Y): HA 4.960 4.960 4.492 0.468 RESID 93 (Y): CA 56.410 56.410 59.027 -2.617 RESID 93 (Y): CB 36.540 36.540 39.303 -2.763 RESID 93 (Y): H 8.450 8.450 8.327 0.123 RESID 94 (C): N 119.566 119.566 118.715 0.851 RESID 94 (C): HA 4.812 4.812 4.927 -0.115 RESID 94 (C): CA 54.001 54.001 56.779 -2.778 RESID 94 (C): CB 27.586 27.586 31.455 -3.869 RESID 94 (C): H 8.614 8.614 8.588 0.026 RESID 95 (D): N 128.707 128.707 120.091 8.616 RESID 95 (D): HA 4.837 4.837 5.025 -0.188 RESID 95 (D): CA 50.010 50.010 52.237 -2.227 RESID 95 (D): CB 39.716 39.716 43.167 -3.451 RESID 95 (D): H 8.969 8.969 8.819 0.150 RESID 96 (P): CB 29.735 29.735 32.450 -2.715 RESID 97 (D): N 118.102 118.102 119.965 -1.863 RESID 97 (D): HA 4.429 4.429 4.544 -0.115 RESID 97 (D): CA 55.041 55.041 58.663 -3.622 RESID 97 (D): CB 37.759 37.759 40.603 -2.844 RESID 97 (D): H 8.189 8.189 8.650 -0.461 RESID 98 (S): N 116.394 116.394 111.361 5.033 RESID 98 (S): HA 3.961 3.961 4.246 -0.285 RESID 98 (S): CA 59.519 59.519 59.558 -0.039 RESID 98 (S): H 7.792 7.792 8.543 -0.750 RESID 99 (Y): N 121.890 121.890 122.281 -0.391 RESID 99 (Y): HA 3.742 3.742 4.343 -0.601 RESID 99 (Y): CA 58.797 58.797 60.757 -1.960 RESID 99 (Y): CB 36.175 36.175 39.677 -3.502 RESID 99 (Y): H 7.625 7.625 7.529 0.096 RESID 100 (H): N 118.065 118.065 116.929 1.136 RESID 100 (H): HA 4.130 4.130 4.551 -0.421 RESID 100 (H): CA 55.608 55.608 59.255 -3.647 RESID 100 (H): CB 25.794 25.794 30.234 -4.440 RESID 100 (H): H 8.425 8.425 7.809 0.616 RESID 101 (R): N 116.756 116.756 119.326 -2.570 RESID 101 (R): HA 4.101 4.101 4.485 -0.384 RESID 101 (R): CA 53.641 53.641 55.303 -1.662 RESID 101 (R): CB 28.109 28.109 30.984 -2.875 RESID 101 (R): H 7.406 7.406 7.625 -0.219 RESID 102 (R): N 115.254 115.254 118.958 -3.704 RESID 102 (R): HA 2.300 2.300 3.170 -0.870 RESID 102 (R): CA 53.586 53.586 54.998 -1.412 RESID 102 (R): CB 25.084 25.084 30.165 -5.081 RESID 102 (R): H 7.297 7.297 8.163 -0.866 RESID 103 (D): N 119.588 119.588 120.240 -0.652 RESID 103 (D): HA 4.346 4.346 4.379 -0.033 RESID 103 (D): CA 49.581 49.581 53.249 -3.668 RESID 103 (D): CB 37.749 37.749 39.328 -1.579 RESID 103 (D): H 7.467 7.467 7.964 -0.497 RESID 104 (F): N 120.438 120.438 118.854 1.584 RESID 104 (F): HA 4.340 4.340 4.510 -0.170 RESID 104 (F): CA 52.701 52.701 58.700 -5.999 RESID 104 (F): CB 36.842 36.842 39.758 -2.916 RESID 104 (F): H 7.138 7.138 6.805 0.333 N HA C CA CB H RESID 3 (H): -0.755 -0.118 ----- -3.184 -4.110 -0.204 RESID 4 (P): ----- -1.292 ----- -2.542 -2.099 ----- RESID 5 (T): 2.014 -0.122 ----- -2.868 -1.774 -1.567 RESID 6 (E): -6.112 -0.011 ----- -1.913 -3.189 1.504 RESID 7 (V): 3.043 0.154 ----- -1.633 -3.693 0.786 RESID 8 (L): 5.622 -0.346 ----- -3.668 -2.692 0.338 RESID 9 (C): 1.970 -0.144 ----- -3.386 -3.691 -0.160 RESID 10 (L): -1.803 0.023 ----- -2.077 -2.444 0.127 RESID 11 (M): 0.535 -0.145 ----- -2.677 -1.897 0.661 RESID 12 (N): 0.149 -0.060 ----- -2.724 -1.549 -0.199 RESID 13 (M): 0.537 -0.381 ----- -3.439 -2.062 0.297 RESID 14 (V): -2.214 -0.013 ----- -4.324 -1.151 -0.497 RESID 15 (L): 0.793 0.035 ----- -3.582 -2.524 -0.094 RESID 16 (P): ----- -0.503 ----- -7.899 -2.272 ----- RESID 17 (E): 3.927 -0.400 ----- -1.626 -2.717 -0.527 RESID 18 (E): -6.226 -0.585 ----- 0.080 -4.962 0.983 RESID 19 (L): -6.193 -0.211 ----- -3.834 -2.200 -0.684 RESID 20 (L): 1.600 -0.132 ----- -1.661 -1.357 -0.599 RESID 21 (D): 1.002 -0.027 ----- -3.444 0.823 0.041 RESID 22 (D): 3.865 -0.127 ----- -0.915 -3.117 0.666 RESID 23 (E): 4.329 -0.364 ----- -0.539 -3.601 0.053 RESID 24 (E): 0.548 -0.315 ----- -2.677 -3.371 0.460 RESID 25 (Y): -1.521 0.003 ----- -2.752 -2.571 0.261 RESID 26 (E): -0.418 -0.277 ----- -2.580 -3.073 -0.975 RESID 27 (E): -1.770 -0.118 ----- -2.694 -3.424 -0.067 RESID 28 (I): 2.664 -0.007 ----- -2.539 -2.468 -0.215 RESID 29 (V): -0.377 -0.529 ----- -2.408 -1.689 0.518 RESID 30 (E): -3.330 -0.080 ----- -3.799 -2.956 -0.170 RESID 31 (D): 0.728 0.055 ----- -2.797 -3.271 0.077 RESID 32 (V): 2.007 0.032 ----- -1.439 -2.868 1.430 RESID 33 (R): 1.017 -0.418 ----- -1.739 -2.777 0.132 RESID 34 (D): 1.999 -0.031 ----- -2.728 -2.696 0.305 RESID 35 (E): 0.538 -0.046 ----- -2.579 -2.643 -0.023 RESID 36 (C): -3.918 -0.188 ----- 1.484 -1.753 0.467 RESID 37 (S): -0.972 0.743 ----- -2.940 -2.474 0.385 RESID 38 (K): -1.994 -0.249 ----- -3.255 -3.110 -0.494 RESID 39 (Y): 0.157 -0.382 ----- -1.424 -2.128 -0.348 RESID 40 (G): -2.053 ----- ----- -2.858 ----- -0.121 RESID 41 (L): -2.809 -0.210 ----- -0.510 -3.108 0.127 RESID 42 (V): -0.762 -0.323 ----- -2.565 -0.117 0.440 RESID 43 (K): 2.217 0.146 ----- -4.319 -0.761 0.877 RESID 44 (S): 1.853 -0.228 ----- -1.718 -2.685 0.107 RESID 45 (I): -2.311 0.231 ----- -3.317 -1.796 -0.263 RESID 46 (E): -1.161 -0.052 ----- -2.308 -0.996 0.257 RESID 47 (I): -4.743 0.130 ----- -1.897 -1.869 0.166 RESID 48 (P): ----- ----- ----- ----- -2.411 ----- RESID 49 (R): -0.326 0.010 ----- ----- -1.171 -0.294 RESID 50 (P): ----- 0.035 ----- -1.955 -2.443 ----- RESID 51 (V): 0.131 -0.031 ----- -2.947 0.168 -0.436 RESID 52 (D): 1.687 -0.191 ----- -1.845 -0.948 0.118 RESID 53 (G): -2.509 ----- ----- -1.972 ----- 0.149 RESID 54 (V): 0.349 -0.243 ----- -1.717 -2.021 0.688 RESID 55 (E): 1.172 -0.066 ----- -2.634 -3.491 0.067 RESID 56 (V): 10.167 -0.186 ----- -0.688 -2.679 -0.647 RESID 57 (P): ----- -0.370 ----- -2.397 -2.738 ----- RESID 58 (G): -1.668 ----- ----- -2.322 ----- -0.065 RESID 59 (C): -0.323 -0.117 ----- -1.486 -4.377 0.083 RESID 60 (G): 4.359 ----- ----- -3.432 ----- 1.360 RESID 61 (K): 1.002 0.064 ----- -3.288 0.098 1.103 RESID 62 (I): -0.350 -0.221 ----- -1.856 -2.869 -0.479 RESID 63 (F): 2.784 -0.410 ----- -2.583 -2.049 0.525 RESID 64 (V): 3.588 -0.728 ----- -1.535 -4.038 -0.149 RESID 65 (E): 2.924 -0.144 ----- -3.006 -4.626 -0.338 RESID 66 (F): 3.459 -0.475 ----- -0.734 -2.575 0.282 RESID 67 (T): -3.933 -0.357 ----- -0.309 -2.446 0.825 RESID 68 (S): -3.025 0.025 ----- -3.754 -2.264 -0.353 RESID 69 (V): -0.087 -0.502 ----- -3.292 -3.013 -0.045 RESID 70 (F): 2.283 -0.032 ----- -3.377 -2.304 -0.812 RESID 71 (D): 0.094 -0.862 ----- -1.683 -4.306 -0.700 RESID 72 (C): -2.345 -0.251 ----- -5.809 -2.388 -1.127 RESID 73 (Q): 0.661 0.259 ----- -2.171 -1.714 0.270 RESID 74 (K): 0.576 -0.495 ----- -1.873 -3.348 -0.076 RESID 75 (A): 1.812 -1.380 ----- -3.243 -1.249 -0.297 RESID 76 (M): 1.511 -0.429 ----- -1.353 -2.820 0.359 RESID 77 (Q): 0.070 -0.545 ----- -1.594 -2.979 0.194 RESID 78 (G): -2.428 ----- ----- -3.171 ----- -0.432 RESID 79 (L): 0.766 -0.312 ----- -0.149 -1.710 0.722 RESID 80 (T): -1.503 -0.440 ----- -1.256 -3.235 -0.325 RESID 81 (G): -1.534 ----- ----- -2.277 ----- -0.058 RESID 82 (R): -0.588 -0.267 ----- -3.444 -3.663 0.086 RESID 83 (K): 4.172 -0.131 ----- -2.897 -3.089 -0.419 RESID 84 (F): 1.706 -0.237 ----- -1.593 -0.177 -0.185 RESID 85 (A): 8.075 -0.509 ----- -1.585 -5.732 1.038 RESID 86 (N): -3.748 -0.369 ----- -2.075 -4.150 -0.171 RESID 87 (R): 1.234 -0.052 ----- -1.319 -3.425 0.346 RESID 88 (V): -0.718 0.053 ----- -3.175 -1.014 -0.019 RESID 89 (V): -0.598 -0.080 ----- -0.856 -2.240 -0.080 RESID 90 (V): 1.929 -0.117 ----- -1.478 -1.708 -0.179 RESID 91 (T): -4.399 0.495 ----- -3.752 -0.559 0.028 RESID 92 (K): -5.962 -0.180 ----- -2.357 -3.144 -0.004 RESID 93 (Y): 1.384 0.468 ----- -2.617 -2.763 0.123 RESID 94 (C): 0.851 -0.115 ----- -2.778 -3.869 0.026 RESID 95 (D): 8.616 -0.188 ----- -2.227 -3.451 0.150 RESID 96 (P): ----- ----- ----- ----- -2.715 ----- RESID 97 (D): -1.863 -0.115 ----- -3.622 -2.844 -0.461 RESID 98 (S): 5.033 -0.285 ----- -0.039 ----- -0.750 RESID 99 (Y): -0.391 -0.601 ----- -1.960 -3.502 0.096 RESID 100 (H): 1.136 -0.421 ----- -3.647 -4.440 0.616 RESID 101 (R): -2.570 -0.384 ----- -1.662 -2.875 -0.219 RESID 102 (R): -3.704 -0.870 ----- -1.412 -5.081 -0.866 RESID 103 (D): -0.652 -0.033 ----- -3.668 -1.579 -0.497 RESID 104 (F): 1.584 -0.170 ----- -5.999 -2.916 0.333 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 96 Average Difference: -0.225 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 94 Average Difference: 0.206 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.751 ppm Count: 100 Average Difference: 2.435 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 2.817 ppm Count: 95 Average Difference: 2.566 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 96 Average Difference: -0.035 +/- 0.539 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.457 42.457 44.535 -2.078 RESID 3 (H): N 118.891 118.891 118.560 0.331 RESID 3 (H): HA 4.833 4.833 4.555 0.278 RESID 3 (H): CA 50.518 50.518 54.044 -3.526 RESID 3 (H): CB 26.412 26.412 29.580 -3.168 RESID 3 (H): H 8.079 8.079 8.354 -0.275 RESID 4 (P): HA 2.016 2.016 3.248 -1.232 RESID 4 (P): CA 59.967 59.967 62.244 -2.277 RESID 4 (P): CB 29.938 29.938 32.373 -2.435 RESID 5 (T): N 113.236 113.236 112.646 0.590 RESID 5 (T): HA 4.430 4.430 4.567 -0.137 RESID 5 (T): CA 56.748 56.748 59.510 -2.762 RESID 5 (T): CB 69.859 69.859 71.511 -1.652 RESID 5 (T): H 6.242 6.242 7.168 -0.926 RESID 6 (E): N 114.417 114.417 121.045 -6.628 RESID 6 (E): HA 4.175 4.175 4.302 -0.127 RESID 6 (E): CA 55.424 55.424 57.580 -2.156 RESID 6 (E): CB 26.129 26.129 29.895 -3.766 RESID 6 (E): H 10.185 10.185 8.829 1.356 RESID 7 (V): N 119.290 119.290 118.892 0.398 RESID 7 (V): HA 5.038 5.038 4.610 0.428 RESID 7 (V): CA 58.276 58.276 60.938 -2.662 RESID 7 (V): CB 30.522 30.522 33.849 -3.327 RESID 7 (V): H 8.270 8.270 7.478 0.792 RESID 8 (L): N 130.138 130.138 129.182 0.956 RESID 8 (L): HA 4.641 4.641 5.338 -0.697 RESID 8 (L): CA 49.788 49.788 53.803 -4.015 RESID 8 (L): CB 43.885 43.885 46.960 -3.075 RESID 8 (L): H 9.316 9.316 8.238 1.078 RESID 9 (C): N 123.769 123.769 122.517 1.252 RESID 9 (C): HA 5.039 5.039 5.168 -0.129 RESID 9 (C): CA 53.248 53.248 56.507 -3.259 RESID 9 (C): CB 26.228 26.228 30.180 -3.952 RESID 9 (C): H 8.902 8.902 8.990 -0.088 RESID 10 (L): N 127.313 127.313 129.190 -1.877 RESID 10 (L): HA 4.584 4.584 4.848 -0.264 RESID 10 (L): CA 51.368 51.368 53.250 -1.882 RESID 10 (L): CB 40.709 40.709 41.984 -1.275 RESID 10 (L): H 9.203 9.203 8.920 0.283 RESID 11 (M): N 124.158 124.158 123.919 0.239 RESID 11 (M): HA 4.481 4.481 4.310 0.171 RESID 11 (M): CA 52.655 52.655 57.026 -4.371 RESID 11 (M): CB 33.156 33.156 33.512 -0.356 RESID 11 (M): H 9.161 9.161 8.131 1.030 RESID 12 (N): N 114.067 114.067 112.020 2.047 RESID 12 (N): HA 4.281 4.281 4.329 -0.048 RESID 12 (N): CA 51.685 51.685 54.872 -3.187 RESID 12 (N): CB 35.314 35.314 36.496 -1.183 RESID 12 (N): H 8.842 8.842 8.920 -0.078 RESID 13 (M): N 118.202 118.202 117.091 1.111 RESID 13 (M): HA 3.952 3.952 4.333 -0.381 RESID 13 (M): CA 55.132 55.132 58.438 -3.306 RESID 13 (M): CB 31.944 31.944 33.998 -2.054 RESID 13 (M): H 8.519 8.519 7.714 0.805 RESID 14 (V): N 110.436 110.436 112.589 -2.153 RESID 14 (V): HA 4.452 4.452 4.344 0.108 RESID 14 (V): CA 55.821 55.821 60.346 -4.525 RESID 14 (V): CB 32.754 32.754 33.555 -0.801 RESID 14 (V): H 6.949 6.949 7.876 -0.927 RESID 15 (L): N 123.248 123.248 117.716 5.532 RESID 15 (L): HA 4.779 4.779 4.808 -0.029 RESID 15 (L): CA 48.881 48.881 51.516 -2.635 RESID 15 (L): CB 39.500 39.500 43.283 -3.783 RESID 15 (L): H 8.346 8.346 8.000 0.346 RESID 16 (P): HA 3.883 3.883 4.395 -0.512 RESID 16 (P): CA 56.106 56.106 64.295 -8.189 RESID 16 (P): CB 29.513 29.513 32.141 -2.628 RESID 17 (E): N 119.496 119.496 115.905 3.591 RESID 17 (E): HA 4.111 4.111 4.491 -0.380 RESID 17 (E): CA 54.495 54.495 56.311 -1.816 RESID 17 (E): CB 26.888 26.888 29.483 -2.595 RESID 17 (E): H 7.754 7.754 8.581 -0.827 RESID 18 (E): N 112.697 112.697 118.344 -5.647 RESID 18 (E): HA 3.978 3.978 4.548 -0.570 RESID 18 (E): CA 56.285 56.285 56.600 -0.315 RESID 18 (E): CB 26.076 26.076 31.949 -5.873 RESID 18 (E): H 8.975 8.975 7.867 1.108 RESID 19 (L): N 113.096 113.096 123.765 -10.669 RESID 19 (L): HA 4.419 4.419 4.321 0.098 RESID 19 (L): CA 50.949 50.949 55.398 -4.449 RESID 19 (L): CB 40.343 40.343 40.305 0.038 RESID 19 (L): H 7.266 7.266 7.638 -0.372 RESID 20 (L): N 119.130 119.130 119.035 0.095 RESID 20 (L): HA 4.038 4.038 4.556 -0.518 RESID 20 (L): CA 54.002 54.002 54.553 -0.551 RESID 20 (L): CB 40.266 40.266 43.568 -3.302 RESID 20 (L): H 7.102 7.102 7.992 -0.890 RESID 21 (D): N 120.713 120.713 119.925 0.788 RESID 21 (D): HA 4.607 4.607 4.911 -0.304 RESID 21 (D): CA 50.806 50.806 53.439 -2.633 RESID 21 (D): CB 40.567 40.567 44.259 -3.692 RESID 21 (D): H 8.071 8.071 7.938 0.133 RESID 22 (D): N 126.353 126.353 119.975 6.378 RESID 22 (D): HA 4.242 4.242 4.473 -0.231 RESID 22 (D): CA 55.650 55.650 55.305 0.345 RESID 22 (D): CB 38.083 38.083 41.536 -3.453 RESID 22 (D): H 8.835 8.835 8.512 0.323 RESID 23 (E): N 119.623 119.623 119.091 0.532 RESID 23 (E): HA 4.066 4.066 4.211 -0.145 RESID 23 (E): CA 56.840 56.840 58.229 -1.389 RESID 23 (E): CB 26.412 26.412 29.412 -3.000 RESID 23 (E): H 8.177 8.177 8.230 -0.053 RESID 24 (E): N 121.959 121.959 120.622 1.337 RESID 24 (E): HA 3.996 3.996 4.087 -0.091 RESID 24 (E): CA 56.361 56.361 59.448 -3.087 RESID 24 (E): CB 26.457 26.457 29.267 -2.810 RESID 24 (E): H 8.218 8.218 8.743 -0.525 RESID 25 (Y): N 119.522 119.522 118.726 0.796 RESID 25 (Y): HA 3.951 3.951 4.188 -0.237 RESID 25 (Y): CA 59.647 59.647 60.818 -1.171 RESID 25 (Y): CB 36.005 36.005 38.497 -2.492 RESID 25 (Y): H 8.694 8.694 8.110 0.584 RESID 26 (E): N 116.410 116.410 118.577 -2.167 RESID 26 (E): HA 3.702 3.702 4.086 -0.384 RESID 26 (E): CA 56.329 56.329 59.151 -2.822 RESID 26 (E): CB 26.178 26.178 29.822 -3.644 RESID 26 (E): H 7.852 7.852 8.091 -0.239 RESID 27 (E): N 118.895 118.895 119.476 -0.581 RESID 27 (E): HA 3.921 3.921 4.045 -0.124 RESID 27 (E): CA 56.445 56.445 59.249 -2.804 RESID 27 (E): CB 26.240 26.240 29.589 -3.349 RESID 27 (E): H 7.555 7.555 7.705 -0.150 RESID 28 (I): N 121.720 121.720 118.248 3.472 RESID 28 (I): HA 3.642 3.642 3.803 -0.161 RESID 28 (I): CA 62.355 62.355 64.192 -1.837 RESID 28 (I): CB 35.066 35.066 37.832 -2.766 RESID 28 (I): H 7.918 7.918 7.536 0.382 RESID 29 (V): N 119.336 119.336 120.960 -1.624 RESID 29 (V): HA 3.035 3.035 3.534 -0.499 RESID 29 (V): CA 64.607 64.607 67.026 -2.419 RESID 29 (V): CB 29.064 29.064 31.545 -2.481 RESID 29 (V): H 7.832 7.832 7.440 0.392 RESID 30 (E): N 116.291 116.291 118.346 -2.055 RESID 30 (E): HA 3.877 3.877 4.074 -0.197 RESID 30 (E): CA 56.061 56.061 59.000 -2.939 RESID 30 (E): CB 26.111 26.111 29.185 -3.074 RESID 30 (E): H 7.405 7.405 7.579 -0.174 RESID 31 (D): N 120.811 120.811 120.947 -0.136 RESID 31 (D): HA 4.374 4.374 4.438 -0.064 RESID 31 (D): CA 54.532 54.532 57.034 -2.502 RESID 31 (D): CB 37.285 37.285 40.957 -3.672 RESID 31 (D): H 8.471 8.471 7.732 0.739 RESID 32 (V): N 121.006 121.006 119.889 1.117 RESID 32 (V): HA 3.411 3.411 3.405 0.006 RESID 32 (V): CA 64.215 64.215 65.248 -1.033 RESID 32 (V): CB 28.545 28.545 31.502 -2.957 RESID 32 (V): H 8.655 8.655 7.234 1.421 RESID 33 (R): N 122.143 122.143 120.180 1.963 RESID 33 (R): HA 3.493 3.493 3.912 -0.419 RESID 33 (R): CA 58.431 58.431 60.011 -1.580 RESID 33 (R): CB 27.232 27.232 29.913 -2.681 RESID 33 (R): H 8.507 8.507 8.190 0.317 RESID 34 (D): N 120.971 120.971 118.452 2.519 RESID 34 (D): HA 4.256 4.256 4.361 -0.105 RESID 34 (D): CA 55.100 55.100 57.319 -2.219 RESID 34 (D): CB 38.076 38.076 40.696 -2.620 RESID 34 (D): H 8.633 8.633 7.689 0.944 RESID 35 (E): N 119.918 119.918 118.842 1.076 RESID 35 (E): HA 4.064 4.064 4.072 -0.008 RESID 35 (E): CA 56.431 56.431 58.906 -2.475 RESID 35 (E): CB 26.860 26.860 29.297 -2.437 RESID 35 (E): H 8.184 8.184 7.740 0.444 RESID 36 (C): N 114.288 114.288 118.814 -4.526 RESID 36 (C): HA 4.374 4.374 4.483 -0.109 RESID 36 (C): CA 62.543 62.543 62.434 0.109 RESID 36 (C): CB 24.910 24.910 27.469 -2.559 RESID 36 (C): H 8.584 8.584 8.595 -0.011 RESID 37 (S): N 114.987 114.987 115.012 -0.025 RESID 37 (S): HA 5.135 5.135 4.517 0.618 RESID 37 (S): CA 58.124 58.124 60.358 -2.234 RESID 37 (S): CB 60.481 60.481 62.496 -2.015 RESID 37 (S): H 8.164 8.164 7.927 0.237 RESID 38 (K): N 119.574 119.574 120.684 -1.110 RESID 38 (K): HA 3.804 3.804 3.977 -0.173 RESID 38 (K): CA 55.490 55.490 58.647 -3.157 RESID 38 (K): CB 29.371 29.371 32.184 -2.813 RESID 38 (K): H 7.111 7.111 7.573 -0.462 RESID 39 (Y): N 116.372 116.372 116.124 0.248 RESID 39 (Y): HA 4.304 4.304 4.631 -0.327 RESID 39 (Y): CA 55.924 55.924 57.769 -1.845 RESID 39 (Y): CB 37.122 37.122 39.706 -2.584 RESID 39 (Y): H 7.576 7.576 7.856 -0.280 RESID 40 (G): N 103.718 103.718 105.793 -2.075 RESID 40 (G): CA 42.186 42.186 45.636 -3.450 RESID 40 (G): H 7.380 7.380 7.812 -0.432 RESID 41 (L): N 118.877 118.877 122.559 -3.682 RESID 41 (L): HA 4.332 4.332 5.060 -0.728 RESID 41 (L): CA 53.070 53.070 53.390 -0.320 RESID 41 (L): CB 39.959 39.959 45.328 -5.369 RESID 41 (L): H 8.260 8.260 8.946 -0.686 RESID 42 (V): N 127.032 127.032 126.338 0.694 RESID 42 (V): HA 3.507 3.507 3.929 -0.422 RESID 42 (V): CA 59.948 59.948 61.709 -1.760 RESID 42 (V): CB 30.002 30.002 32.057 -2.055 RESID 42 (V): H 8.598 8.598 8.561 0.037 RESID 43 (K): N 130.977 130.977 128.640 2.337 RESID 43 (K): HA 4.126 4.126 4.176 -0.050 RESID 43 (K): CA 55.022 55.022 58.756 -3.734 RESID 43 (K): CB 32.093 32.093 33.508 -1.415 RESID 43 (K): H 9.307 9.307 8.784 0.523 RESID 44 (S): N 110.453 110.453 109.509 0.944 RESID 44 (S): HA 4.492 4.492 4.718 -0.226 RESID 44 (S): CA 55.890 55.890 57.492 -1.602 RESID 44 (S): CB 62.940 62.940 66.044 -3.104 RESID 44 (S): H 7.938 7.938 7.614 0.324 RESID 45 (I): N 118.542 118.542 121.323 -2.781 RESID 45 (I): HA 5.050 5.050 4.749 0.301 RESID 45 (I): CA 57.531 57.531 60.747 -3.216 RESID 45 (I): CB 40.320 40.320 41.633 -1.313 RESID 45 (I): H 8.136 8.136 8.461 -0.325 RESID 46 (E): N 125.456 125.456 127.027 -1.571 RESID 46 (E): HA 4.700 4.700 4.760 -0.060 RESID 46 (E): CA 52.467 52.467 55.311 -2.844 RESID 46 (E): CB 30.763 30.763 32.207 -1.444 RESID 46 (E): H 9.364 9.364 9.374 -0.010 RESID 47 (I): N 122.471 122.471 126.828 -4.357 RESID 47 (I): HA 4.705 4.705 4.656 0.049 RESID 47 (I): CA 56.335 56.335 58.385 -2.050 RESID 47 (I): CB 36.788 36.788 39.071 -2.283 RESID 47 (I): H 8.672 8.672 8.392 0.280 RESID 48 (P): CB 29.876 29.876 31.249 -1.373 RESID 49 (R): N 120.907 120.907 125.453 -4.546 RESID 49 (R): HA 4.707 4.707 4.479 0.228 RESID 49 (R): CB 29.928 29.928 28.759 1.169 RESID 49 (R): H 7.944 7.944 8.029 -0.085 RESID 50 (P): HA 4.392 4.392 4.524 -0.132 RESID 50 (P): CA 60.628 60.628 62.716 -2.088 RESID 50 (P): CB 29.626 29.626 32.436 -2.810 RESID 51 (V): N 121.425 121.425 121.131 0.294 RESID 51 (V): HA 3.987 3.987 4.219 -0.232 RESID 51 (V): CA 58.857 58.857 61.319 -2.462 RESID 51 (V): CB 32.238 32.238 32.230 0.008 RESID 51 (V): H 7.992 7.992 8.543 -0.551 RESID 52 (D): N 127.160 127.160 129.975 -2.815 RESID 52 (D): HA 4.237 4.237 4.265 -0.028 RESID 52 (D): CA 53.288 53.288 55.203 -1.915 RESID 52 (D): CB 37.950 37.950 40.270 -2.320 RESID 52 (D): H 8.746 8.746 9.276 -0.530 RESID 53 (G): N 108.483 108.483 103.579 4.904 RESID 53 (G): CA 42.974 42.974 44.971 -1.997 RESID 53 (G): H 8.589 8.589 8.478 0.111 RESID 54 (V): N 120.874 120.874 122.470 -1.596 RESID 54 (V): HA 4.159 4.159 4.128 0.031 RESID 54 (V): CA 58.489 58.489 61.584 -3.095 RESID 54 (V): CB 32.033 32.033 32.903 -0.870 RESID 54 (V): H 7.804 7.804 7.751 0.053 RESID 55 (E): N 126.140 126.140 126.759 -0.619 RESID 55 (E): HA 4.173 4.173 4.215 -0.042 RESID 55 (E): CA 53.696 53.696 56.139 -2.443 RESID 55 (E): CB 26.760 26.760 30.783 -4.023 RESID 55 (E): H 8.578 8.578 8.596 -0.018 RESID 56 (V): N 124.648 124.648 124.750 -0.102 RESID 56 (V): HA 4.355 4.355 4.349 0.006 RESID 56 (V): CA 57.070 57.070 59.475 -2.405 RESID 56 (V): CB 29.806 29.806 32.407 -2.601 RESID 56 (V): H 7.661 7.661 8.261 -0.600 RESID 57 (P): HA 4.117 4.117 4.438 -0.321 RESID 57 (P): CA 61.241 61.241 63.779 -2.538 RESID 57 (P): CB 29.245 29.245 30.278 -1.033 RESID 58 (G): N 109.755 109.755 111.532 -1.777 RESID 58 (G): CA 42.847 42.847 44.925 -2.078 RESID 58 (G): H 8.577 8.577 8.177 0.400 RESID 59 (C): N 118.400 118.400 120.145 -1.745 RESID 59 (C): HA 4.055 4.055 4.380 -0.325 RESID 59 (C): CA 59.324 59.324 61.159 -1.835 RESID 59 (C): CB 24.178 24.178 28.629 -4.451 RESID 59 (C): H 7.631 7.631 7.915 -0.284 RESID 60 (G): N 119.002 119.002 113.797 5.205 RESID 60 (G): CA 42.139 42.139 45.501 -3.362 RESID 60 (G): H 10.447 10.447 9.105 1.342 RESID 61 (K): N 122.250 122.250 119.222 3.028 RESID 61 (K): HA 4.331 4.331 4.848 -0.517 RESID 61 (K): CA 52.944 52.944 53.935 -0.991 RESID 61 (K): CB 33.173 33.173 34.373 -1.200 RESID 61 (K): H 8.233 8.233 7.368 0.865 RESID 62 (I): N 118.312 118.312 122.799 -4.487 RESID 62 (I): HA 4.296 4.296 4.328 -0.032 RESID 62 (I): CA 57.386 57.386 61.123 -3.737 RESID 62 (I): CB 39.003 39.003 39.312 -0.309 RESID 62 (I): H 7.272 7.272 8.629 -1.357 RESID 63 (F): N 125.445 125.445 125.978 -0.533 RESID 63 (F): HA 5.300 5.300 5.025 0.275 RESID 63 (F): CA 53.494 53.494 56.824 -3.330 RESID 63 (F): CB 39.791 39.791 40.776 -0.986 RESID 63 (F): H 8.876 8.876 8.862 0.014 RESID 64 (V): N 122.504 122.504 120.206 2.298 RESID 64 (V): HA 4.320 4.320 4.996 -0.676 RESID 64 (V): CA 58.528 58.528 60.055 -1.527 RESID 64 (V): CB 32.571 32.571 36.098 -3.527 RESID 64 (V): H 9.161 9.161 8.936 0.225 RESID 65 (E): N 127.687 127.687 120.676 7.011 RESID 65 (E): HA 4.677 4.677 5.036 -0.359 RESID 65 (E): CA 51.445 51.445 54.093 -2.647 RESID 65 (E): CB 28.559 28.559 34.002 -5.443 RESID 65 (E): H 8.601 8.601 8.247 0.354 RESID 66 (F): N 126.672 126.672 122.702 3.970 RESID 66 (F): HA 5.093 5.093 5.487 -0.394 RESID 66 (F): CA 55.185 55.185 56.581 -1.396 RESID 66 (F): CB 39.141 39.141 41.902 -2.761 RESID 66 (F): H 9.352 9.352 8.746 0.606 RESID 67 (T): N 109.616 109.616 111.662 -2.046 RESID 67 (T): HA 4.248 4.248 4.442 -0.194 RESID 67 (T): CA 60.963 60.963 62.977 -2.014 RESID 67 (T): CB 66.974 66.974 69.838 -2.864 RESID 67 (T): H 9.072 9.072 8.386 0.686 RESID 68 (S): N 111.776 111.776 116.358 -4.582 RESID 68 (S): HA 4.922 4.922 4.815 0.107 RESID 68 (S): CA 53.411 53.411 57.708 -4.297 RESID 68 (S): CB 63.507 63.507 66.072 -2.565 RESID 68 (S): H 7.511 7.511 7.761 -0.250 RESID 69 (V): N 123.476 123.476 124.181 -0.705 RESID 69 (V): HA 3.405 3.405 3.811 -0.406 RESID 69 (V): CA 62.588 62.588 65.352 -2.764 RESID 69 (V): CB 28.878 28.878 31.377 -2.499 RESID 69 (V): H 8.854 8.854 9.063 -0.209 RESID 70 (F): N 119.530 119.530 118.128 1.402 RESID 70 (F): HA 4.229 4.229 4.087 0.142 RESID 70 (F): CA 57.902 57.902 62.001 -4.099 RESID 70 (F): CB 36.263 36.263 38.297 -2.034 RESID 70 (F): H 7.673 7.673 8.370 -0.697 RESID 71 (D): N 120.024 120.024 118.997 1.027 RESID 71 (D): HA 4.176 4.176 4.477 -0.301 RESID 71 (D): CA 54.306 54.306 57.237 -2.931 RESID 71 (D): CB 37.867 37.867 40.170 -2.303 RESID 71 (D): H 7.585 7.585 8.239 -0.654 RESID 72 (C): N 119.689 119.689 117.658 2.031 RESID 72 (C): HA 2.796 2.796 3.413 -0.617 RESID 72 (C): CA 57.147 57.147 63.121 -5.974 RESID 72 (C): CB 25.349 25.349 27.450 -2.101 RESID 72 (C): H 7.087 7.087 7.331 -0.244 RESID 73 (Q): N 117.350 117.350 120.080 -2.730 RESID 73 (Q): HA 4.406 4.406 4.033 0.373 RESID 73 (Q): CA 56.361 56.361 59.256 -2.895 RESID 73 (Q): CB 26.883 26.883 28.680 -1.797 RESID 73 (Q): H 8.478 8.478 7.755 0.723 RESID 74 (K): N 119.692 119.692 119.261 0.431 RESID 74 (K): HA 3.774 3.774 4.115 -0.341 RESID 74 (K): CA 56.827 56.827 58.897 -2.070 RESID 74 (K): CB 29.502 29.502 32.337 -2.835 RESID 74 (K): H 7.468 7.468 7.288 0.180 RESID 75 (A): N 124.287 124.287 121.972 2.315 RESID 75 (A): HA 2.595 2.595 3.642 -1.047 RESID 75 (A): CA 51.696 51.696 54.683 -2.987 RESID 75 (A): CB 17.091 17.091 18.407 -1.316 RESID 75 (A): H 7.549 7.549 8.129 -0.580 RESID 76 (M): N 118.919 118.919 118.671 0.248 RESID 76 (M): HA 3.490 3.490 3.829 -0.339 RESID 76 (M): CA 56.956 56.956 57.910 -0.954 RESID 76 (M): CB 28.966 28.966 31.938 -2.972 RESID 76 (M): H 8.700 8.700 8.148 0.552 RESID 77 (Q): N 118.282 118.282 116.855 1.427 RESID 77 (Q): HA 3.856 3.856 4.092 -0.236 RESID 77 (Q): CA 55.700 55.700 57.985 -2.285 RESID 77 (Q): CB 25.781 25.781 28.731 -2.950 RESID 77 (Q): H 7.798 7.798 7.929 -0.131 RESID 78 (G): N 106.137 106.137 106.932 -0.795 RESID 78 (G): CA 43.748 43.748 46.405 -2.657 RESID 78 (G): H 7.797 7.797 7.905 -0.108 RESID 79 (L): N 118.753 118.753 117.806 0.947 RESID 79 (L): HA 4.190 4.190 4.551 -0.361 RESID 79 (L): CA 53.263 53.263 53.118 0.145 RESID 79 (L): CB 40.914 40.914 42.698 -1.784 RESID 79 (L): H 8.039 8.039 7.377 0.662 RESID 80 (T): N 114.360 114.360 117.584 -3.224 RESID 80 (T): HA 3.550 3.550 3.970 -0.420 RESID 80 (T): CA 63.539 63.539 65.051 -1.512 RESID 80 (T): CB 66.102 66.102 68.294 -2.192 RESID 80 (T): H 7.177 7.177 7.464 -0.287 RESID 81 (G): N 115.554 115.554 115.388 0.166 RESID 81 (G): CA 42.993 42.993 44.811 -1.818 RESID 81 (G): H 8.680 8.680 8.262 0.418 RESID 82 (R): N 120.945 120.945 121.918 -0.973 RESID 82 (R): HA 4.093 4.093 4.279 -0.186 RESID 82 (R): CA 53.446 53.446 56.362 -2.916 RESID 82 (R): CB 28.148 28.148 31.046 -2.898 RESID 82 (R): H 7.520 7.520 7.847 -0.327 RESID 83 (K): N 121.584 121.584 119.620 1.964 RESID 83 (K): HA 5.008 5.008 4.988 0.020 RESID 83 (K): CA 52.722 52.722 55.383 -2.661 RESID 83 (K): CB 31.590 31.590 32.715 -1.125 RESID 83 (K): H 8.165 8.165 8.573 -0.408 RESID 84 (F): N 125.104 125.104 121.894 3.210 RESID 84 (F): HA 4.437 4.437 4.389 0.048 RESID 84 (F): CA 54.773 54.773 57.936 -3.163 RESID 84 (F): CB 39.087 39.087 38.556 0.531 RESID 84 (F): H 8.656 8.656 8.905 -0.249 RESID 85 (A): N 127.849 127.849 120.254 7.595 RESID 85 (A): HA 3.768 3.768 4.207 -0.439 RESID 85 (A): CA 51.048 51.048 52.850 -1.802 RESID 85 (A): CB 14.121 14.121 19.633 -5.512 RESID 85 (A): H 8.831 8.831 7.702 1.129 RESID 86 (N): N 113.065 113.065 114.910 -1.845 RESID 86 (N): HA 4.359 4.359 4.816 -0.457 RESID 86 (N): CA 51.409 51.409 53.608 -2.199 RESID 86 (N): CB 35.722 35.722 40.789 -5.067 RESID 86 (N): H 8.406 8.406 8.625 -0.219 RESID 87 (R): N 121.167 121.167 119.764 1.403 RESID 87 (R): HA 4.521 4.521 4.607 -0.086 RESID 87 (R): CA 52.786 52.786 54.623 -1.837 RESID 87 (R): CB 29.880 29.880 32.324 -2.444 RESID 87 (R): H 8.250 8.250 8.115 0.135 RESID 88 (V): N 121.437 121.437 123.013 -1.576 RESID 88 (V): HA 4.274 4.274 4.388 -0.114 RESID 88 (V): CA 59.281 59.281 62.830 -3.549 RESID 88 (V): CB 30.290 30.290 31.680 -1.390 RESID 88 (V): H 8.279 8.279 8.386 -0.107 RESID 89 (V): N 127.754 127.754 127.407 0.347 RESID 89 (V): HA 4.112 4.112 4.227 -0.115 RESID 89 (V): CA 61.131 61.131 60.977 0.154 RESID 89 (V): CB 30.108 30.108 33.643 -3.535 RESID 89 (V): H 8.601 8.601 8.795 -0.194 RESID 90 (V): N 127.874 127.874 120.530 7.344 RESID 90 (V): HA 4.321 4.321 4.417 -0.096 RESID 90 (V): CA 58.489 58.489 59.838 -1.349 RESID 90 (V): CB 32.346 32.346 33.383 -1.037 RESID 90 (V): H 7.866 7.866 8.316 -0.450 RESID 91 (T): N 114.187 114.187 114.836 -0.649 RESID 91 (T): HA 5.528 5.528 4.325 1.203 RESID 91 (T): CA 56.193 56.193 60.489 -4.296 RESID 91 (T): CB 69.553 69.553 69.956 -0.402 RESID 91 (T): H 8.119 8.119 8.195 -0.076 RESID 92 (K): N 116.111 116.111 118.759 -2.648 RESID 92 (K): HA 4.346 4.346 4.336 0.010 RESID 92 (K): CA 52.654 52.654 54.992 -2.338 RESID 92 (K): CB 33.887 33.887 34.404 -0.516 RESID 92 (K): H 8.199 8.199 7.954 0.245 RESID 93 (Y): N 121.017 121.017 120.481 0.536 RESID 93 (Y): HA 4.960 4.960 4.908 0.052 RESID 93 (Y): CA 56.410 56.410 58.252 -1.843 RESID 93 (Y): CB 36.540 36.540 37.801 -1.261 RESID 93 (Y): H 8.450 8.450 8.403 0.047 RESID 94 (C): N 119.566 119.566 124.081 -4.515 RESID 94 (C): HA 4.812 4.812 4.619 0.193 RESID 94 (C): CA 54.001 54.001 59.081 -5.080 RESID 94 (C): CB 27.586 27.586 30.512 -2.926 RESID 94 (C): H 8.614 8.614 8.751 -0.137 RESID 95 (D): N 128.707 128.707 122.201 6.506 RESID 95 (D): HA 4.837 4.837 5.010 -0.173 RESID 95 (D): CA 50.010 50.010 52.707 -2.697 RESID 95 (D): CB 39.716 39.716 41.502 -1.786 RESID 95 (D): H 8.969 8.969 9.025 -0.056 RESID 96 (P): CB 29.735 29.735 32.030 -2.295 RESID 97 (D): N 118.102 118.102 115.801 2.301 RESID 97 (D): HA 4.429 4.429 4.494 -0.065 RESID 97 (D): CA 55.041 55.041 56.899 -1.858 RESID 97 (D): CB 37.759 37.759 40.638 -2.879 RESID 97 (D): H 8.189 8.189 8.586 -0.397 RESID 98 (S): N 116.394 116.394 112.795 3.599 RESID 98 (S): HA 3.961 3.961 4.204 -0.243 RESID 98 (S): CA 59.519 59.519 60.809 -1.290 RESID 98 (S): H 7.792 7.792 7.537 0.255 RESID 99 (Y): N 121.890 121.890 124.371 -2.481 RESID 99 (Y): HA 3.742 3.742 4.428 -0.686 RESID 99 (Y): CA 58.797 58.797 60.941 -2.143 RESID 99 (Y): CB 36.175 36.175 38.480 -2.305 RESID 99 (Y): H 7.625 7.625 7.427 0.198 RESID 100 (H): N 118.065 118.065 115.679 2.386 RESID 100 (H): HA 4.130 4.130 4.366 -0.236 RESID 100 (H): CA 55.608 55.608 57.360 -1.752 RESID 100 (H): CB 25.794 25.794 30.040 -4.246 RESID 100 (H): H 8.425 8.425 7.872 0.553 RESID 101 (R): N 116.756 116.756 118.477 -1.721 RESID 101 (R): HA 4.101 4.101 4.527 -0.426 RESID 101 (R): CA 53.641 53.641 53.868 -0.227 RESID 101 (R): CB 28.109 28.109 32.292 -4.183 RESID 101 (R): H 7.406 7.406 7.682 -0.276 RESID 102 (R): N 115.254 115.254 120.964 -5.710 RESID 102 (R): HA 2.300 2.300 3.851 -1.551 RESID 102 (R): CA 53.586 53.586 55.366 -1.780 RESID 102 (R): CB 25.084 25.084 28.911 -3.827 RESID 102 (R): H 7.297 7.297 8.537 -1.240 RESID 103 (D): N 119.588 119.588 120.521 -0.933 RESID 103 (D): HA 4.346 4.346 4.409 -0.063 RESID 103 (D): CA 49.581 49.581 52.896 -3.315 RESID 103 (D): CB 37.749 37.749 41.443 -3.694 RESID 103 (D): H 7.467 7.467 6.735 0.732 RESID 104 (F): N 120.438 120.438 120.941 -0.503 RESID 104 (F): HA 4.340 4.340 4.747 -0.407 RESID 104 (F): CA 52.701 52.701 56.997 -4.296 RESID 104 (F): CB 36.842 36.842 41.009 -4.167 RESID 104 (F): H 7.138 7.138 7.955 -0.817 N HA C CA CB H RESID 3 (H): 0.331 0.278 ----- -3.526 -3.168 -0.275 RESID 4 (P): ----- -1.232 ----- -2.277 -2.435 ----- RESID 5 (T): 0.590 -0.137 ----- -2.762 -1.652 -0.926 RESID 6 (E): -6.628 -0.127 ----- -2.156 -3.766 1.356 RESID 7 (V): 0.398 0.428 ----- -2.662 -3.327 0.792 RESID 8 (L): 0.956 -0.697 ----- -4.015 -3.075 1.078 RESID 9 (C): 1.252 -0.129 ----- -3.259 -3.952 -0.088 RESID 10 (L): -1.877 -0.264 ----- -1.882 -1.275 0.283 RESID 11 (M): 0.239 0.171 ----- -4.371 -0.356 1.030 RESID 12 (N): 2.047 -0.048 ----- -3.187 -1.183 -0.078 RESID 13 (M): 1.111 -0.381 ----- -3.306 -2.054 0.805 RESID 14 (V): -2.153 0.108 ----- -4.525 -0.801 -0.927 RESID 15 (L): 5.532 -0.029 ----- -2.635 -3.783 0.346 RESID 16 (P): ----- -0.512 ----- -8.189 -2.628 ----- RESID 17 (E): 3.591 -0.380 ----- -1.816 -2.595 -0.827 RESID 18 (E): -5.647 -0.570 ----- -0.315 -5.873 1.108 RESID 19 (L): -10.669 0.098 ----- -4.449 0.038 -0.372 RESID 20 (L): 0.095 -0.518 ----- -0.551 -3.302 -0.890 RESID 21 (D): 0.788 -0.304 ----- -2.633 -3.692 0.133 RESID 22 (D): 6.378 -0.231 ----- 0.345 -3.453 0.323 RESID 23 (E): 0.532 -0.145 ----- -1.389 -3.000 -0.053 RESID 24 (E): 1.337 -0.091 ----- -3.087 -2.810 -0.525 RESID 25 (Y): 0.796 -0.237 ----- -1.171 -2.492 0.584 RESID 26 (E): -2.167 -0.384 ----- -2.822 -3.644 -0.239 RESID 27 (E): -0.581 -0.124 ----- -2.804 -3.349 -0.150 RESID 28 (I): 3.472 -0.161 ----- -1.837 -2.766 0.382 RESID 29 (V): -1.624 -0.499 ----- -2.419 -2.481 0.392 RESID 30 (E): -2.055 -0.197 ----- -2.939 -3.074 -0.174 RESID 31 (D): -0.136 -0.064 ----- -2.502 -3.672 0.739 RESID 32 (V): 1.117 0.006 ----- -1.033 -2.957 1.421 RESID 33 (R): 1.963 -0.419 ----- -1.580 -2.681 0.317 RESID 34 (D): 2.519 -0.105 ----- -2.219 -2.620 0.944 RESID 35 (E): 1.076 -0.008 ----- -2.475 -2.437 0.444 RESID 36 (C): -4.526 -0.109 ----- 0.109 -2.559 -0.011 RESID 37 (S): -0.025 0.618 ----- -2.234 -2.015 0.237 RESID 38 (K): -1.110 -0.173 ----- -3.157 -2.813 -0.462 RESID 39 (Y): 0.248 -0.327 ----- -1.845 -2.584 -0.280 RESID 40 (G): -2.075 ----- ----- -3.450 ----- -0.432 RESID 41 (L): -3.682 -0.728 ----- -0.320 -5.369 -0.686 RESID 42 (V): 0.694 -0.422 ----- -1.760 -2.055 0.037 RESID 43 (K): 2.337 -0.050 ----- -3.734 -1.415 0.523 RESID 44 (S): 0.944 -0.226 ----- -1.602 -3.104 0.324 RESID 45 (I): -2.781 0.301 ----- -3.216 -1.313 -0.325 RESID 46 (E): -1.571 -0.060 ----- -2.844 -1.444 -0.010 RESID 47 (I): -4.357 0.049 ----- -2.050 -2.283 0.280 RESID 48 (P): ----- ----- ----- ----- -1.373 ----- RESID 49 (R): -4.546 0.228 ----- ----- 1.169 -0.085 RESID 50 (P): ----- -0.132 ----- -2.088 -2.810 ----- RESID 51 (V): 0.294 -0.232 ----- -2.462 0.008 -0.551 RESID 52 (D): -2.815 -0.028 ----- -1.915 -2.320 -0.530 RESID 53 (G): 4.904 ----- ----- -1.997 ----- 0.111 RESID 54 (V): -1.596 0.031 ----- -3.095 -0.870 0.053 RESID 55 (E): -0.619 -0.042 ----- -2.443 -4.023 -0.018 RESID 56 (V): -0.102 0.006 ----- -2.405 -2.601 -0.600 RESID 57 (P): ----- -0.321 ----- -2.538 -1.033 ----- RESID 58 (G): -1.777 ----- ----- -2.078 ----- 0.400 RESID 59 (C): -1.745 -0.325 ----- -1.835 -4.451 -0.284 RESID 60 (G): 5.205 ----- ----- -3.362 ----- 1.342 RESID 61 (K): 3.028 -0.517 ----- -0.991 -1.200 0.865 RESID 62 (I): -4.487 -0.032 ----- -3.737 -0.309 -1.357 RESID 63 (F): -0.533 0.275 ----- -3.330 -0.986 0.014 RESID 64 (V): 2.298 -0.676 ----- -1.527 -3.527 0.225 RESID 65 (E): 7.011 -0.359 ----- -2.647 -5.443 0.354 RESID 66 (F): 3.970 -0.394 ----- -1.396 -2.761 0.606 RESID 67 (T): -2.046 -0.194 ----- -2.014 -2.864 0.686 RESID 68 (S): -4.582 0.107 ----- -4.297 -2.565 -0.250 RESID 69 (V): -0.705 -0.406 ----- -2.764 -2.499 -0.209 RESID 70 (F): 1.402 0.142 ----- -4.099 -2.034 -0.697 RESID 71 (D): 1.027 -0.301 ----- -2.931 -2.303 -0.654 RESID 72 (C): 2.031 -0.617 ----- -5.974 -2.101 -0.244 RESID 73 (Q): -2.730 0.373 ----- -2.895 -1.797 0.723 RESID 74 (K): 0.431 -0.341 ----- -2.070 -2.835 0.180 RESID 75 (A): 2.315 -1.047 ----- -2.987 -1.316 -0.580 RESID 76 (M): 0.248 -0.339 ----- -0.954 -2.972 0.552 RESID 77 (Q): 1.427 -0.236 ----- -2.285 -2.950 -0.131 RESID 78 (G): -0.795 ----- ----- -2.657 ----- -0.108 RESID 79 (L): 0.947 -0.361 ----- 0.145 -1.784 0.662 RESID 80 (T): -3.224 -0.420 ----- -1.512 -2.192 -0.287 RESID 81 (G): 0.166 ----- ----- -1.818 ----- 0.418 RESID 82 (R): -0.973 -0.186 ----- -2.916 -2.898 -0.327 RESID 83 (K): 1.964 0.020 ----- -2.661 -1.125 -0.408 RESID 84 (F): 3.210 0.048 ----- -3.163 0.531 -0.249 RESID 85 (A): 7.595 -0.439 ----- -1.802 -5.512 1.129 RESID 86 (N): -1.845 -0.457 ----- -2.199 -5.067 -0.219 RESID 87 (R): 1.403 -0.086 ----- -1.837 -2.444 0.135 RESID 88 (V): -1.576 -0.114 ----- -3.549 -1.390 -0.107 RESID 89 (V): 0.347 -0.115 ----- 0.154 -3.535 -0.194 RESID 90 (V): 7.344 -0.096 ----- -1.349 -1.037 -0.450 RESID 91 (T): -0.649 1.203 ----- -4.296 -0.402 -0.076 RESID 92 (K): -2.648 0.010 ----- -2.338 -0.516 0.245 RESID 93 (Y): 0.536 0.052 ----- -1.843 -1.261 0.047 RESID 94 (C): -4.515 0.193 ----- -5.080 -2.926 -0.137 RESID 95 (D): 6.506 -0.173 ----- -2.697 -1.786 -0.056 RESID 96 (P): ----- ----- ----- ----- -2.295 ----- RESID 97 (D): 2.301 -0.065 ----- -1.858 -2.879 -0.397 RESID 98 (S): 3.599 -0.243 ----- -1.290 ----- 0.255 RESID 99 (Y): -2.481 -0.686 ----- -2.143 -2.305 0.198 RESID 100 (H): 2.386 -0.236 ----- -1.752 -4.246 0.553 RESID 101 (R): -1.721 -0.426 ----- -0.227 -4.183 -0.276 RESID 102 (R): -5.710 -1.551 ----- -1.780 -3.827 -1.240 RESID 103 (D): -0.933 -0.063 ----- -3.315 -3.694 0.732 RESID 104 (F): -0.503 -0.407 ----- -4.296 -4.167 -0.817 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 96 Average Difference: -0.049 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 94 Average Difference: 0.192 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.771 ppm Count: 100 Average Difference: 2.458 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 2.821 ppm Count: 95 Average Difference: 2.494 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 96 Average Difference: -0.053 +/- 0.575 ppm