For BMRB entry 17856: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 117.597 -1.293 RESID 2 (S): C 174.710 174.710 173.045 1.665 RESID 2 (S): CA 58.908 58.908 59.300 -0.392 RESID 2 (S): H 8.003 8.003 8.505 -0.501 RESID 3 (I): N 122.062 122.062 126.294 -4.232 RESID 3 (I): C 176.750 176.750 174.996 1.754 RESID 3 (I): CA 61.786 61.786 61.769 0.017 RESID 3 (I): H 7.957 7.957 8.359 -0.402 RESID 4 (V): N 122.674 122.674 120.463 2.211 RESID 4 (V): C 176.221 176.221 177.641 -1.420 RESID 4 (V): CA 62.970 62.970 66.096 -3.126 RESID 4 (V): H 7.970 7.970 8.283 -0.313 RESID 5 (S): N 117.750 117.750 113.870 3.880 RESID 5 (S): C 174.858 174.858 175.754 -0.896 RESID 5 (S): CA 58.630 58.630 60.423 -1.794 RESID 5 (S): H 8.093 8.093 8.592 -0.499 RESID 6 (Q): N 121.961 121.961 119.996 1.965 RESID 6 (Q): C 176.467 176.467 176.778 -0.311 RESID 6 (Q): CA 56.226 56.226 56.397 -0.171 RESID 6 (Q): H 8.371 8.371 8.342 0.029 RESID 7 (T): N 115.325 115.325 111.772 3.553 RESID 7 (T): C 174.752 174.752 175.717 -0.965 RESID 7 (T): H 8.152 8.152 7.703 0.449 RESID 8 (R): N 122.530 122.530 119.770 2.760 RESID 8 (R): C 176.200 176.200 176.396 -0.196 RESID 8 (R): CA 56.570 56.570 55.358 1.212 RESID 8 (R): H 8.211 8.211 8.263 -0.052 RESID 9 (N): N 119.600 119.600 119.889 -0.289 RESID 9 (N): C 177.164 177.164 176.407 0.757 RESID 9 (N): H 8.398 8.398 8.190 0.208 RESID 10 (K): N 121.600 121.600 119.736 1.864 RESID 10 (K): C 176.845 176.845 178.521 -1.676 RESID 10 (K): CA 57.110 57.110 59.374 -2.264 RESID 10 (K): H 8.190 8.190 8.341 -0.151 RESID 11 (E): N 120.700 120.700 118.914 1.786 RESID 11 (E): C 176.825 176.825 178.757 -1.932 RESID 11 (E): CA 56.690 56.690 59.237 -2.547 RESID 11 (E): H 8.323 8.323 7.739 0.584 RESID 12 (L): N 122.390 122.390 121.242 1.148 RESID 12 (L): C 177.670 177.670 178.894 -1.224 RESID 12 (L): CA 55.470 55.470 58.151 -2.680 RESID 12 (L): H 8.155 8.155 7.519 0.636 RESID 13 (L): N 122.570 122.570 116.658 5.912 RESID 13 (L): C 177.510 177.510 178.642 -1.132 RESID 13 (L): CA 55.581 55.581 58.502 -2.921 RESID 13 (L): H 8.220 8.220 8.071 0.149 RESID 14 (D): N 120.780 120.780 120.845 -0.065 RESID 14 (D): C 176.480 176.480 178.776 -2.296 RESID 14 (D): CA 54.650 54.650 58.139 -3.489 RESID 14 (D): H 8.243 8.243 8.471 -0.228 RESID 15 (K): N 120.900 120.900 119.024 1.876 RESID 15 (K): C 175.580 175.580 179.055 -3.475 RESID 15 (K): H 8.052 8.052 8.007 0.045 RESID 16 (K): N 121.980 121.980 120.521 1.459 RESID 16 (K): C 176.887 176.887 179.173 -2.286 RESID 16 (K): CA 56.334 56.334 58.605 -2.271 RESID 16 (K): H 8.243 8.243 7.693 0.550 RESID 17 (I): N 121.940 121.940 118.869 3.071 RESID 17 (I): H 8.110 8.110 8.350 -0.239 RESID 18 (R): C 176.520 176.520 178.296 -1.776 RESID 19 (S): N 117.150 117.150 115.207 1.943 RESID 19 (S): C 175.167 175.167 176.192 -1.025 RESID 19 (S): CA 58.840 58.840 61.304 -2.464 RESID 19 (S): H 8.396 8.396 7.735 0.661 RESID 20 (E): N 123.176 123.176 121.722 1.454 RESID 20 (E): C 176.921 176.921 178.951 -2.030 RESID 20 (E): CA 56.860 56.860 59.239 -2.380 RESID 20 (E): H 8.478 8.478 7.676 0.802 RESID 21 (I): N 120.550 120.550 115.779 4.771 RESID 21 (I): C 176.550 176.550 178.342 -1.792 RESID 21 (I): CA 61.630 61.630 64.900 -3.270 RESID 21 (I): H 8.080 8.080 7.441 0.639 RESID 22 (E): N 123.685 123.685 120.446 3.239 RESID 22 (E): C 176.109 176.109 178.940 -2.831 RESID 22 (E): H 8.309 8.309 7.567 0.742 RESID 23 (A): N 124.280 124.280 123.107 1.173 RESID 23 (A): C 178.474 178.474 179.755 -1.281 RESID 23 (A): CA 53.406 53.406 55.145 -1.739 RESID 23 (A): H 8.088 8.088 8.314 -0.226 RESID 24 (I): N 120.330 120.330 118.512 1.818 RESID 24 (I): C 176.309 176.309 177.863 -1.554 RESID 24 (I): CA 61.540 61.540 65.092 -3.552 RESID 24 (I): H 7.980 7.980 8.583 -0.603 RESID 25 (K): N 124.310 124.310 119.945 4.365 RESID 25 (K): C 176.365 176.365 178.703 -2.338 RESID 25 (K): CA 56.334 56.334 59.164 -2.830 RESID 25 (K): H 8.198 8.198 7.718 0.480 RESID 26 (K): N 122.518 122.518 119.107 3.411 RESID 26 (K): C 176.365 176.365 178.809 -2.444 RESID 26 (K): CA 56.175 56.175 59.023 -2.848 RESID 26 (K): H 8.125 8.125 7.484 0.641 RESID 27 (I): N 122.670 122.670 119.957 2.713 RESID 27 (I): C 176.261 176.261 178.338 -2.077 RESID 27 (I): CA 61.294 61.294 65.118 -3.824 RESID 27 (I): H 8.114 8.114 7.603 0.511 RESID 28 (I): N 125.178 125.178 119.267 5.911 RESID 28 (I): C 175.803 175.803 177.826 -2.023 RESID 28 (I): CA 61.080 61.080 65.291 -4.211 RESID 28 (I): H 8.220 8.220 7.793 0.427 RESID 29 (A): N 127.850 127.850 121.511 6.339 RESID 29 (A): C 177.627 177.627 179.678 -2.051 RESID 29 (A): CA 53.684 53.684 55.125 -1.441 RESID 29 (A): H 8.300 8.300 7.589 0.711 RESID 30 (E): N 120.000 120.000 118.680 1.320 RESID 30 (E): C 176.321 176.321 178.799 -2.478 RESID 30 (E): H 8.258 8.258 8.088 0.170 RESID 31 (F): N 119.128 119.128 117.792 1.336 RESID 31 (F): C 175.180 175.180 178.054 -2.874 RESID 31 (F): CA 57.540 57.540 61.630 -4.090 RESID 31 (F): H 8.061 8.061 7.466 0.595 RESID 32 (D): N 121.800 121.800 119.045 2.755 RESID 32 (D): C 175.894 175.894 177.468 -1.574 RESID 32 (D): CA 54.529 54.529 56.499 -1.970 RESID 32 (D): H 8.275 8.275 7.713 0.562 RESID 33 (V): N 119.648 119.648 118.088 1.560 RESID 33 (V): C 176.268 176.268 178.570 -2.302 RESID 33 (V): CA 62.500 62.500 65.604 -3.104 RESID 33 (V): H 8.059 8.059 7.738 0.321 RESID 34 (V): N 123.882 123.882 119.442 4.440 RESID 34 (V): H 7.774 7.774 8.147 -0.373 RESID 35 (K): N 125.250 125.250 118.318 6.932 RESID 35 (K): C 176.719 176.719 175.849 0.870 RESID 35 (K): CA 56.502 56.502 56.364 0.138 RESID 35 (K): H 8.357 8.357 7.814 0.543 RESID 36 (E): N 121.850 121.850 121.077 0.773 RESID 36 (E): C 176.426 176.426 176.858 -0.432 RESID 36 (E): H 8.423 8.423 8.129 0.294 RESID 37 (S): N 117.100 117.100 117.282 -0.182 RESID 37 (S): C 174.854 174.854 174.850 0.004 RESID 37 (S): CA 58.850 58.850 59.340 -0.491 RESID 37 (S): H 8.362 8.362 8.616 -0.254 RESID 38 (V): N 121.625 121.625 121.125 0.500 RESID 38 (V): C 176.246 176.246 176.587 -0.341 RESID 38 (V): CA 63.043 63.043 63.208 -0.165 RESID 38 (V): H 8.225 8.225 8.005 0.220 RESID 39 (N): N 121.150 121.150 118.278 2.872 RESID 39 (N): C 175.459 175.459 176.286 -0.827 RESID 39 (N): CA 53.568 53.568 55.792 -2.224 RESID 39 (N): H 8.366 8.366 8.416 -0.050 RESID 40 (E): N 121.500 121.500 116.415 5.085 RESID 40 (E): C 175.459 175.459 176.311 -0.852 RESID 40 (E): CA 56.860 56.860 56.962 -0.102 RESID 40 (E): H 8.370 8.370 8.444 -0.074 RESID 41 (L): N 121.950 121.950 118.095 3.855 RESID 41 (L): C 177.939 177.939 178.148 -0.209 RESID 41 (L): CA 56.040 56.040 55.736 0.304 RESID 41 (L): H 8.152 8.152 7.474 0.678 RESID 42 (S): N 113.326 113.326 115.322 -1.996 RESID 42 (S): C 174.660 174.660 177.274 -2.614 RESID 42 (S): CA 58.940 58.940 61.780 -2.840 RESID 42 (S): H 8.373 8.373 7.985 0.388 RESID 43 (E): N 121.521 121.521 121.077 0.444 RESID 43 (E): C 177.349 177.349 178.549 -1.200 RESID 43 (E): H 7.329 7.329 7.660 -0.331 RESID 44 (K): N 121.240 121.240 119.072 2.168 RESID 44 (K): C 177.246 177.246 178.039 -0.793 RESID 44 (K): CA 56.397 56.397 57.839 -1.442 RESID 44 (K): H 8.103 8.103 8.068 0.035 RESID 45 (A): N 119.568 119.568 122.680 -3.112 RESID 45 (A): C 177.853 177.853 178.363 -0.510 RESID 45 (A): CA 52.560 52.560 54.815 -2.255 RESID 45 (A): H 8.541 8.541 7.664 0.877 RESID 46 (K): N 115.235 115.235 117.186 -1.951 RESID 46 (K): C 177.110 177.110 178.053 -0.943 RESID 46 (K): CA 56.796 56.796 58.568 -1.772 RESID 46 (K): H 7.257 7.257 7.944 -0.687 RESID 47 (T): N 103.239 103.239 115.016 -11.777 RESID 47 (T): C 173.973 173.973 174.751 -0.778 RESID 47 (T): CA 62.740 62.740 64.459 -1.718 RESID 47 (T): H 7.381 7.381 7.667 -0.286 RESID 48 (D): N 122.976 122.976 120.694 2.282 RESID 48 (D): H 8.031 8.031 7.971 0.060 RESID 49 (P): C 178.106 178.106 178.362 -0.256 RESID 49 (P): CA 64.219 64.219 65.007 -0.788 RESID 50 (Q): N 118.351 118.351 118.476 -0.125 RESID 50 (Q): C 176.944 176.944 178.242 -1.298 RESID 50 (Q): CA 56.800 56.800 58.450 -1.650 RESID 50 (Q): H 8.304 8.304 7.975 0.329 RESID 51 (A): N 124.206 124.206 122.157 2.049 RESID 51 (A): C 178.490 178.490 179.266 -0.776 RESID 51 (A): CA 53.424 53.424 54.829 -1.405 RESID 51 (A): H 7.547 7.547 8.436 -0.889 RESID 52 (A): N 118.686 118.686 119.688 -1.002 RESID 52 (A): C 177.953 177.953 179.138 -1.185 RESID 52 (A): H 7.931 7.931 7.695 0.236 RESID 53 (E): N 120.075 120.075 118.400 1.675 RESID 53 (E): H 7.729 7.729 7.666 0.063 RESID 55 (L): N 123.640 123.640 119.334 4.306 RESID 55 (L): C 177.587 177.587 178.282 -0.695 RESID 55 (L): CA 55.787 55.787 57.310 -1.524 RESID 55 (L): H 8.215 8.215 8.003 0.212 RESID 56 (N): N 118.520 118.520 116.500 2.020 RESID 56 (N): C 175.700 175.700 175.702 -0.002 RESID 56 (N): CA 54.132 54.132 54.904 -0.772 RESID 56 (N): H 8.250 8.250 7.703 0.547 RESID 57 (K): N 120.960 120.960 118.401 2.559 RESID 57 (K): C 176.637 176.637 176.384 0.253 RESID 57 (K): H 8.065 8.065 7.767 0.298 RESID 58 (L): N 122.610 122.610 121.292 1.318 RESID 58 (L): C 177.433 177.433 175.026 2.407 RESID 58 (L): CA 55.120 55.120 54.352 0.768 RESID 58 (L): H 8.135 8.135 7.995 0.140 RESID 59 (I): N 122.045 122.045 123.482 -1.437 RESID 59 (I): CA 61.535 61.535 60.624 0.910 RESID 59 (I): H 8.220 8.220 8.415 -0.195 RESID 60 (E): N 124.000 124.000 121.629 2.371 RESID 60 (E): C 177.007 177.007 175.380 1.627 RESID 60 (E): CA 56.722 56.722 56.390 0.332 RESID 60 (E): H 8.340 8.340 8.107 0.233 RESID 61 (G): N 110.520 110.520 112.930 -2.410 RESID 61 (G): C 174.002 174.002 173.167 0.835 RESID 61 (G): CA 45.405 45.405 45.115 0.290 RESID 61 (G): H 8.557 8.557 8.234 0.323 RESID 62 (Y): N 119.600 119.600 118.636 0.964 RESID 62 (Y): C 175.940 175.940 175.888 0.052 RESID 62 (Y): CA 58.108 58.108 56.796 1.312 RESID 62 (Y): H 7.980 7.980 7.838 0.142 RESID 63 (T): N 116.304 116.304 111.977 4.327 RESID 63 (T): C 173.796 173.796 174.320 -0.524 RESID 63 (T): H 8.049 8.049 8.170 -0.121 RESID 64 (Y): N 122.050 122.050 125.444 -3.394 RESID 64 (Y): C 176.290 176.290 174.993 1.297 RESID 64 (Y): CA 58.533 58.533 58.075 0.458 RESID 64 (Y): H 8.133 8.133 8.299 -0.166 RESID 65 (G): N 110.456 110.456 108.654 1.802 RESID 65 (G): C 174.340 174.340 173.551 0.789 RESID 65 (G): CA 45.328 45.328 45.287 0.041 RESID 65 (G): H 7.747 7.747 8.067 -0.320 RESID 66 (E): N 120.783 120.783 120.077 0.706 RESID 66 (E): C 176.895 176.895 175.879 1.016 RESID 66 (E): CA 56.804 56.804 55.907 0.897 RESID 66 (E): H 8.243 8.243 8.598 -0.355 RESID 67 (E): N 121.587 121.587 118.330 3.257 RESID 67 (E): C 176.340 176.340 175.527 0.813 RESID 67 (E): H 8.611 8.611 8.048 0.563 RESID 68 (R): N 121.790 121.790 120.477 1.313 RESID 68 (R): C 176.350 176.350 175.652 0.698 RESID 68 (R): H 8.267 8.267 7.934 0.333 RESID 69 (K): N 118.431 118.431 123.112 -4.681 RESID 69 (K): H 7.567 7.567 8.180 -0.613 RESID 70 (L): C 177.338 177.338 179.245 -1.907 RESID 70 (L): CA 55.533 55.533 55.910 -0.377 RESID 71 (Y): N 119.504 119.504 118.884 0.620 RESID 71 (Y): H 7.997 7.997 8.224 -0.227 RESID 72 (D): C 176.528 176.528 178.557 -2.029 RESID 72 (D): CA 54.693 54.693 57.973 -3.280 RESID 73 (S): N 117.000 117.000 115.142 1.858 RESID 73 (S): C 174.950 174.950 175.974 -1.024 RESID 73 (S): CA 58.997 58.997 61.591 -2.594 RESID 73 (S): H 8.282 8.282 7.936 0.346 RESID 74 (A): N 125.422 125.422 124.319 1.103 RESID 74 (A): C 178.389 178.389 179.668 -1.279 RESID 74 (A): CA 53.433 53.433 55.022 -1.589 RESID 74 (A): H 8.339 8.339 7.543 0.796 RESID 75 (L): N 120.019 120.019 118.610 1.409 RESID 75 (L): C 177.954 177.954 179.041 -1.087 RESID 75 (L): CA 55.780 55.780 57.303 -1.523 RESID 75 (L): H 7.948 7.948 7.419 0.529 RESID 76 (S): N 113.321 113.321 115.191 -1.870 RESID 76 (S): C 174.784 174.784 176.936 -2.152 RESID 76 (S): CA 59.173 59.173 61.356 -2.183 RESID 76 (S): H 7.951 7.951 8.245 -0.294 RESID 77 (K): N 122.710 122.710 120.937 1.773 RESID 77 (K): C 176.734 176.734 178.731 -1.997 RESID 77 (K): CA 58.390 58.390 59.417 -1.027 RESID 77 (K): H 8.170 8.170 7.509 0.661 RESID 78 (I): N 121.521 121.521 119.606 1.915 RESID 78 (I): C 176.512 176.512 178.007 -1.495 RESID 78 (I): H 8.160 8.160 7.221 0.939 RESID 79 (E): N 123.840 123.840 120.476 3.364 RESID 79 (E): CA 55.478 55.478 60.074 -4.596 RESID 79 (E): H 8.360 8.360 7.892 0.468 RESID 80 (K): N 122.143 122.143 119.415 2.728 RESID 80 (K): C 176.937 176.937 178.959 -2.022 RESID 80 (K): CA 56.500 56.500 59.637 -3.137 RESID 80 (K): H 8.231 8.231 7.717 0.514 RESID 81 (L): N 122.095 122.095 121.835 0.260 RESID 81 (L): C 177.531 177.531 178.879 -1.348 RESID 81 (L): H 8.050 8.050 7.772 0.278 RESID 82 (I): N 120.609 120.609 118.724 1.885 RESID 82 (I): CA 61.360 61.360 65.644 -4.285 RESID 82 (I): H 8.000 8.000 8.245 -0.245 RESID 83 (E): N 124.611 124.611 120.039 4.572 RESID 83 (E): C 177.298 177.298 179.601 -2.303 RESID 83 (E): H 8.380 8.380 8.651 -0.271 RESID 84 (T): N 115.107 115.107 114.868 0.239 RESID 84 (T): C 174.400 174.400 175.319 -0.919 RESID 84 (T): CA 62.659 62.659 65.559 -2.900 RESID 84 (T): H 8.064 8.064 8.152 -0.088 RESID 85 (L): N 124.150 124.150 119.823 4.327 RESID 85 (L): C 177.120 177.120 176.519 0.601 RESID 85 (L): CA 55.020 55.020 54.500 0.520 RESID 85 (L): H 8.238 8.238 7.214 1.024 RESID 86 (S): N 114.913 114.913 115.238 -0.325 RESID 86 (S): H 7.678 7.678 7.521 0.157 RESID 87 (P): CA 63.550 63.550 63.624 -0.074 RESID 88 (A): N 123.767 123.767 121.231 2.536 RESID 88 (A): C 178.131 178.131 178.444 -0.313 RESID 88 (A): CA 52.878 52.878 54.336 -1.458 RESID 88 (A): H 8.342 8.342 8.133 0.209 RESID 89 (R): N 119.159 119.159 121.956 -2.797 RESID 89 (R): C 176.620 176.620 177.683 -1.063 RESID 89 (R): H 8.133 8.133 8.727 -0.594 RESID 90 (S): N 116.910 116.910 117.749 -0.839 RESID 90 (S): C 174.887 174.887 173.907 0.980 RESID 90 (S): H 8.322 8.322 7.975 0.347 RESID 91 (K): N 123.457 123.457 125.320 -1.863 RESID 91 (K): C 176.970 176.970 175.663 1.307 RESID 91 (K): H 8.396 8.396 8.159 0.237 RESID 92 (S): N 116.692 116.692 114.717 1.975 RESID 92 (S): C 174.573 174.573 174.529 0.044 RESID 92 (S): CA 58.600 58.600 57.775 0.825 RESID 92 (S): H 8.297 8.297 8.369 -0.072 RESID 93 (Q): N 121.916 121.916 123.865 -1.949 RESID 93 (Q): C 175.971 175.971 175.515 0.456 RESID 93 (Q): H 8.325 8.325 7.910 0.415 RESID 94 (S): N 117.385 117.385 116.220 1.165 RESID 94 (S): C 173.940 173.940 173.815 0.125 RESID 94 (S): CA 58.520 58.520 59.667 -1.147 RESID 94 (S): H 8.352 8.352 8.833 -0.481 RESID 95 (T): N 120.756 120.756 114.284 6.472 RESID 95 (T): H 7.805 7.805 7.502 0.303 RESID 99 (R): C 176.250 176.250 175.582 0.668 RESID 99 (R): CA 56.157 56.157 56.358 -0.201 RESID 100 (N): N 118.482 118.482 119.265 -0.783 RESID 100 (N): H 8.272 8.272 8.515 -0.243 RESID 101 (R): C 176.280 176.280 174.287 1.993 RESID 102 (N): N 118.688 118.688 124.279 -5.591 RESID 102 (N): C 174.996 174.996 174.491 0.505 RESID 102 (N): CA 53.609 53.609 53.415 0.194 RESID 102 (N): H 8.424 8.424 8.658 -0.234 RESID 103 (N): N 118.865 118.865 119.361 -0.496 RESID 103 (N): C 175.040 175.040 174.268 0.772 RESID 103 (N): CA 53.812 53.812 53.670 0.142 RESID 103 (N): H 8.282 8.282 8.488 -0.206 RESID 104 (R): N 120.875 120.875 115.311 5.564 RESID 104 (R): H 8.140 8.140 8.435 -0.295 RESID 106 (I): C 175.408 175.408 175.674 -0.266 RESID 106 (I): CA 61.395 61.395 62.137 -0.742 N HA C CA CB H RESID 3 (I): -4.232 ----- 1.754 0.017 ----- -0.402 RESID 4 (V): 2.211 ----- -1.420 -3.126 ----- -0.313 RESID 5 (S): 3.880 ----- -0.896 -1.794 ----- -0.499 RESID 6 (Q): 1.965 ----- -0.311 -0.171 ----- 0.029 RESID 7 (T): 3.553 ----- -0.965 ----- ----- 0.449 RESID 8 (R): 2.760 ----- -0.196 1.212 ----- -0.052 RESID 9 (N): -0.289 ----- 0.757 ----- ----- 0.208 RESID 10 (K): 1.864 ----- -1.676 -2.264 ----- -0.151 RESID 11 (E): 1.786 ----- -1.932 -2.547 ----- 0.584 RESID 12 (L): 1.148 ----- -1.224 -2.680 ----- 0.636 RESID 13 (L): 5.912 ----- -1.132 -2.921 ----- 0.149 RESID 14 (D): -0.065 ----- -2.296 -3.489 ----- -0.228 RESID 15 (K): 1.876 ----- -3.475 ----- ----- 0.045 RESID 16 (K): 1.459 ----- -2.286 -2.271 ----- 0.550 RESID 17 (I): 3.071 ----- ----- ----- ----- -0.239 RESID 18 (R): ----- ----- -1.776 ----- ----- ----- RESID 19 (S): 1.943 ----- -1.025 -2.464 ----- 0.661 RESID 20 (E): 1.454 ----- -2.030 -2.380 ----- 0.802 RESID 21 (I): 4.771 ----- -1.792 -3.270 ----- 0.639 RESID 22 (E): 3.239 ----- -2.831 ----- ----- 0.742 RESID 23 (A): 1.173 ----- -1.281 -1.739 ----- -0.226 RESID 24 (I): 1.818 ----- -1.554 -3.552 ----- -0.603 RESID 25 (K): 4.365 ----- -2.338 -2.830 ----- 0.480 RESID 26 (K): 3.411 ----- -2.444 -2.848 ----- 0.641 RESID 27 (I): 2.713 ----- -2.077 -3.824 ----- 0.511 RESID 28 (I): 5.911 ----- -2.023 -4.211 ----- 0.427 RESID 29 (A): 6.339 ----- -2.051 -1.441 ----- 0.711 RESID 30 (E): 1.320 ----- -2.478 ----- ----- 0.170 RESID 31 (F): 1.336 ----- -2.874 -4.090 ----- 0.595 RESID 32 (D): 2.755 ----- -1.574 -1.970 ----- 0.562 RESID 33 (V): 1.560 ----- -2.302 -3.104 ----- 0.321 RESID 34 (V): 4.440 ----- ----- ----- ----- -0.373 RESID 35 (K): 6.932 ----- 0.870 0.138 ----- 0.543 RESID 36 (E): 0.773 ----- -0.432 ----- ----- 0.294 RESID 37 (S): -0.182 ----- 0.004 -0.491 ----- -0.254 RESID 38 (V): 0.500 ----- -0.341 -0.165 ----- 0.220 RESID 39 (N): 2.872 ----- -0.827 -2.224 ----- -0.050 RESID 40 (E): 5.085 ----- -0.852 -0.102 ----- -0.074 RESID 41 (L): 3.855 ----- -0.209 0.304 ----- 0.678 RESID 42 (S): -1.996 ----- -2.614 -2.840 ----- 0.388 RESID 43 (E): 0.444 ----- -1.200 ----- ----- -0.331 RESID 44 (K): 2.168 ----- -0.793 -1.442 ----- 0.035 RESID 45 (A): -3.112 ----- -0.510 -2.255 ----- 0.877 RESID 46 (K): -1.951 ----- -0.943 -1.772 ----- -0.687 RESID 47 (T): -11.777 ----- -0.778 -1.718 ----- -0.286 RESID 48 (D): 2.282 ----- ----- ----- ----- 0.060 RESID 49 (P): ----- ----- -0.256 -0.788 ----- ----- RESID 50 (Q): -0.125 ----- -1.298 -1.650 ----- 0.329 RESID 51 (A): 2.049 ----- -0.776 -1.405 ----- -0.889 RESID 52 (A): -1.002 ----- -1.185 ----- ----- 0.236 RESID 53 (E): 1.675 ----- ----- ----- ----- 0.063 RESID 55 (L): 4.306 ----- -0.695 -1.524 ----- 0.212 RESID 56 (N): 2.020 ----- -0.002 -0.772 ----- 0.547 RESID 57 (K): 2.559 ----- 0.253 ----- ----- 0.298 RESID 58 (L): 1.318 ----- 2.407 0.768 ----- 0.140 RESID 59 (I): -1.437 ----- ----- 0.910 ----- -0.195 RESID 60 (E): 2.371 ----- 1.627 0.332 ----- 0.233 RESID 61 (G): -2.410 ----- 0.835 0.290 ----- 0.323 RESID 62 (Y): 0.964 ----- 0.052 1.312 ----- 0.142 RESID 63 (T): 4.327 ----- -0.524 ----- ----- -0.121 RESID 64 (Y): -3.394 ----- 1.297 0.458 ----- -0.166 RESID 65 (G): 1.802 ----- 0.789 0.041 ----- -0.320 RESID 66 (E): 0.706 ----- 1.016 0.897 ----- -0.355 RESID 67 (E): 3.257 ----- 0.813 ----- ----- 0.563 RESID 68 (R): 1.313 ----- 0.698 ----- ----- 0.333 RESID 69 (K): -4.681 ----- ----- ----- ----- -0.613 RESID 70 (L): ----- ----- -1.907 -0.377 ----- ----- RESID 71 (Y): 0.620 ----- ----- ----- ----- -0.227 RESID 72 (D): ----- ----- -2.029 -3.280 ----- ----- RESID 73 (S): 1.858 ----- -1.024 -2.594 ----- 0.346 RESID 74 (A): 1.103 ----- -1.279 -1.589 ----- 0.796 RESID 75 (L): 1.409 ----- -1.087 -1.523 ----- 0.529 RESID 76 (S): -1.870 ----- -2.152 -2.183 ----- -0.294 RESID 77 (K): 1.773 ----- -1.997 -1.027 ----- 0.661 RESID 78 (I): 1.915 ----- -1.495 ----- ----- 0.939 RESID 79 (E): 3.364 ----- ----- -4.596 ----- 0.468 RESID 80 (K): 2.728 ----- -2.022 -3.137 ----- 0.514 RESID 81 (L): 0.260 ----- -1.348 ----- ----- 0.278 RESID 82 (I): 1.885 ----- ----- -4.285 ----- -0.245 RESID 83 (E): 4.572 ----- -2.303 ----- ----- -0.271 RESID 84 (T): 0.239 ----- -0.919 -2.900 ----- -0.088 RESID 85 (L): 4.327 ----- 0.601 0.520 ----- 1.024 RESID 86 (S): -0.325 ----- ----- ----- ----- 0.157 RESID 87 (P): ----- ----- ----- -0.074 ----- ----- RESID 88 (A): 2.536 ----- -0.313 -1.458 ----- 0.209 RESID 89 (R): -2.797 ----- -1.063 ----- ----- -0.594 RESID 90 (S): -0.839 ----- 0.980 ----- ----- 0.347 RESID 91 (K): -1.863 ----- 1.307 ----- ----- 0.237 RESID 92 (S): 1.975 ----- 0.044 0.825 ----- -0.072 RESID 93 (Q): -1.949 ----- 0.456 ----- ----- 0.415 RESID 94 (S): 1.165 ----- 0.125 -1.147 ----- -0.481 RESID 95 (T): 6.472 ----- ----- ----- ----- 0.303 RESID 99 (R): ----- ----- 0.668 -0.201 ----- ----- RESID 100 (N): -0.783 ----- ----- ----- ----- -0.243 RESID 101 (R): ----- ----- 1.993 ----- ----- ----- RESID 102 (N): -5.591 ----- 0.505 0.194 ----- -0.234 RESID 103 (N): -0.496 ----- 0.772 0.142 ----- -0.206 RESID 104 (R): 5.564 ----- ----- ----- ----- -0.295 RESID 106 (I): ----- ----- -0.266 -0.742 ----- ----- DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 92 Average Difference: -1.336 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.478 ppm Count: 86 Average Difference: 0.737 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 2.114 ppm Count: 69 Average Difference: 1.468 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 92 Average Difference: -0.136 +/- 0.424 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 116.923 -0.619 RESID 2 (S): C 174.710 174.710 173.677 1.033 RESID 2 (S): CA 58.908 58.908 57.998 0.910 RESID 2 (S): H 8.003 8.003 8.849 -0.846 RESID 3 (I): N 122.062 122.062 124.465 -2.403 RESID 3 (I): C 176.750 176.750 176.676 0.074 RESID 3 (I): CA 61.786 61.786 62.651 -0.865 RESID 3 (I): H 7.957 7.957 8.890 -0.933 RESID 4 (V): N 122.674 122.674 121.244 1.430 RESID 4 (V): C 176.221 176.221 176.078 0.143 RESID 4 (V): CA 62.970 62.970 64.339 -1.369 RESID 4 (V): H 7.970 7.970 7.820 0.150 RESID 5 (S): N 117.750 117.750 114.518 3.232 RESID 5 (S): C 174.858 174.858 175.283 -0.425 RESID 5 (S): CA 58.630 58.630 59.758 -1.127 RESID 5 (S): H 8.093 8.093 8.176 -0.083 RESID 6 (Q): N 121.961 121.961 121.206 0.755 RESID 6 (Q): C 176.467 176.467 177.459 -0.992 RESID 6 (Q): CA 56.226 56.226 57.699 -1.473 RESID 6 (Q): H 8.371 8.371 7.820 0.551 RESID 7 (T): N 115.325 115.325 117.222 -1.897 RESID 7 (T): C 174.752 174.752 176.949 -2.197 RESID 7 (T): H 8.152 8.152 8.581 -0.429 RESID 8 (R): N 122.530 122.530 120.760 1.770 RESID 8 (R): C 176.200 176.200 178.370 -2.170 RESID 8 (R): CA 56.570 56.570 59.687 -3.117 RESID 8 (R): H 8.211 8.211 8.368 -0.157 RESID 9 (N): N 119.600 119.600 117.747 1.853 RESID 9 (N): C 177.164 177.164 177.174 -0.010 RESID 9 (N): H 8.398 8.398 7.865 0.533 RESID 10 (K): N 121.600 121.600 120.608 0.992 RESID 10 (K): C 176.845 176.845 178.748 -1.903 RESID 10 (K): CA 57.110 57.110 59.167 -2.057 RESID 10 (K): H 8.190 8.190 7.766 0.424 RESID 11 (E): N 120.700 120.700 119.460 1.240 RESID 11 (E): C 176.825 176.825 178.746 -1.921 RESID 11 (E): CA 56.690 56.690 59.183 -2.493 RESID 11 (E): H 8.323 8.323 7.839 0.484 RESID 12 (L): N 122.390 122.390 121.708 0.682 RESID 12 (L): C 177.670 177.670 178.831 -1.161 RESID 12 (L): CA 55.470 55.470 58.347 -2.877 RESID 12 (L): H 8.155 8.155 8.064 0.091 RESID 13 (L): N 122.570 122.570 116.502 6.068 RESID 13 (L): C 177.510 177.510 178.585 -1.075 RESID 13 (L): CA 55.581 55.581 58.539 -2.958 RESID 13 (L): H 8.220 8.220 8.252 -0.032 RESID 14 (D): N 120.780 120.780 120.716 0.064 RESID 14 (D): C 176.480 176.480 178.633 -2.153 RESID 14 (D): CA 54.650 54.650 58.087 -3.437 RESID 14 (D): H 8.243 8.243 7.923 0.320 RESID 15 (K): N 120.900 120.900 119.117 1.783 RESID 15 (K): C 175.580 175.580 179.163 -3.583 RESID 15 (K): H 8.052 8.052 8.164 -0.112 RESID 16 (K): N 121.980 121.980 119.697 2.283 RESID 16 (K): C 176.887 176.887 178.921 -2.034 RESID 16 (K): CA 56.334 56.334 58.590 -2.256 RESID 16 (K): H 8.243 8.243 7.656 0.587 RESID 17 (I): N 121.940 121.940 119.237 2.703 RESID 17 (I): H 8.110 8.110 8.185 -0.075 RESID 18 (R): C 176.520 176.520 178.526 -2.006 RESID 19 (S): N 117.150 117.150 113.930 3.220 RESID 19 (S): C 175.167 175.167 176.180 -1.013 RESID 19 (S): CA 58.840 58.840 60.963 -2.123 RESID 19 (S): H 8.396 8.396 7.739 0.657 RESID 20 (E): N 123.176 123.176 122.388 0.788 RESID 20 (E): C 176.921 176.921 178.857 -1.936 RESID 20 (E): CA 56.860 56.860 59.199 -2.339 RESID 20 (E): H 8.478 8.478 7.423 1.055 RESID 21 (I): N 120.550 120.550 115.970 4.580 RESID 21 (I): C 176.550 176.550 177.868 -1.318 RESID 21 (I): CA 61.630 61.630 64.821 -3.191 RESID 21 (I): H 8.080 8.080 7.447 0.633 RESID 22 (E): N 123.685 123.685 120.940 2.745 RESID 22 (E): C 176.109 176.109 178.779 -2.670 RESID 22 (E): H 8.309 8.309 7.732 0.577 RESID 23 (A): N 124.280 124.280 122.576 1.704 RESID 23 (A): C 178.474 178.474 179.761 -1.287 RESID 23 (A): CA 53.406 53.406 55.129 -1.723 RESID 23 (A): H 8.088 8.088 7.953 0.135 RESID 24 (I): N 120.330 120.330 118.744 1.586 RESID 24 (I): C 176.309 176.309 177.821 -1.512 RESID 24 (I): CA 61.540 61.540 65.058 -3.518 RESID 24 (I): H 7.980 7.980 7.916 0.064 RESID 25 (K): N 124.310 124.310 120.025 4.285 RESID 25 (K): C 176.365 176.365 178.875 -2.510 RESID 25 (K): CA 56.334 56.334 59.108 -2.775 RESID 25 (K): H 8.198 8.198 8.138 0.060 RESID 26 (K): N 122.518 122.518 118.719 3.799 RESID 26 (K): C 176.365 176.365 178.773 -2.408 RESID 26 (K): CA 56.175 56.175 58.421 -2.246 RESID 26 (K): H 8.125 8.125 7.490 0.635 RESID 27 (I): N 122.670 122.670 120.197 2.473 RESID 27 (I): C 176.261 176.261 177.862 -1.601 RESID 27 (I): CA 61.294 61.294 65.003 -3.709 RESID 27 (I): H 8.114 8.114 7.736 0.378 RESID 28 (I): N 125.178 125.178 119.167 6.011 RESID 28 (I): C 175.803 175.803 176.484 -0.681 RESID 28 (I): CA 61.080 61.080 63.796 -2.716 RESID 28 (I): H 8.220 8.220 8.065 0.155 RESID 29 (A): N 127.850 127.850 121.022 6.828 RESID 29 (A): C 177.627 177.627 179.517 -1.890 RESID 29 (A): CA 53.684 53.684 54.747 -1.063 RESID 29 (A): H 8.300 8.300 7.128 1.172 RESID 30 (E): N 120.000 120.000 119.365 0.635 RESID 30 (E): C 176.321 176.321 178.791 -2.470 RESID 30 (E): H 8.258 8.258 7.566 0.692 RESID 31 (F): N 119.128 119.128 117.297 1.831 RESID 31 (F): C 175.180 175.180 178.204 -3.024 RESID 31 (F): CA 57.540 57.540 59.982 -2.442 RESID 31 (F): H 8.061 8.061 7.354 0.707 RESID 32 (D): N 121.800 121.800 119.777 2.023 RESID 32 (D): C 175.894 175.894 178.535 -2.641 RESID 32 (D): CA 54.529 54.529 57.209 -2.680 RESID 32 (D): H 8.275 8.275 7.608 0.667 RESID 33 (V): N 119.648 119.648 120.008 -0.360 RESID 33 (V): C 176.268 176.268 178.155 -1.887 RESID 33 (V): CA 62.500 62.500 66.308 -3.808 RESID 33 (V): H 8.059 8.059 7.671 0.388 RESID 34 (V): N 123.882 123.882 117.787 6.095 RESID 34 (V): H 7.774 7.774 8.079 -0.305 RESID 35 (K): N 125.250 125.250 120.838 4.412 RESID 35 (K): C 176.719 176.719 178.623 -1.904 RESID 35 (K): CA 56.502 56.502 59.436 -2.934 RESID 35 (K): H 8.357 8.357 7.592 0.765 RESID 36 (E): N 121.850 121.850 117.335 4.515 RESID 36 (E): C 176.426 176.426 177.943 -1.517 RESID 36 (E): H 8.423 8.423 8.375 0.048 RESID 37 (S): N 117.100 117.100 114.214 2.886 RESID 37 (S): C 174.854 174.854 174.604 0.250 RESID 37 (S): CA 58.850 58.850 60.614 -1.764 RESID 37 (S): H 8.362 8.362 7.729 0.633 RESID 38 (V): N 121.625 121.625 117.520 4.105 RESID 38 (V): C 176.246 176.246 173.974 2.272 RESID 38 (V): CA 63.043 63.043 59.969 3.074 RESID 38 (V): H 8.225 8.225 7.441 0.784 RESID 39 (N): N 121.150 121.150 123.169 -2.019 RESID 39 (N): C 175.459 175.459 175.639 -0.180 RESID 39 (N): CA 53.568 53.568 53.962 -0.395 RESID 39 (N): H 8.366 8.366 8.467 -0.101 RESID 40 (E): N 121.500 121.500 120.384 1.116 RESID 40 (E): C 175.459 175.459 176.012 -0.553 RESID 40 (E): CA 56.860 56.860 56.262 0.598 RESID 40 (E): H 8.370 8.370 8.674 -0.304 RESID 41 (L): N 121.950 121.950 121.589 0.361 RESID 41 (L): C 177.939 177.939 176.225 1.714 RESID 41 (L): CA 56.040 56.040 54.025 2.015 RESID 41 (L): H 8.152 8.152 7.868 0.284 RESID 42 (S): N 113.326 113.326 116.057 -2.731 RESID 42 (S): C 174.660 174.660 175.876 -1.216 RESID 42 (S): CA 58.940 58.940 59.304 -0.364 RESID 42 (S): H 8.373 8.373 7.521 0.852 RESID 43 (E): N 121.521 121.521 122.387 -0.866 RESID 43 (E): C 177.349 177.349 178.442 -1.093 RESID 43 (E): H 7.329 7.329 8.645 -1.316 RESID 44 (K): N 121.240 121.240 119.354 1.886 RESID 44 (K): C 177.246 177.246 178.249 -1.003 RESID 44 (K): CA 56.397 56.397 58.989 -2.592 RESID 44 (K): H 8.103 8.103 8.330 -0.227 RESID 45 (A): N 119.568 119.568 120.889 -1.321 RESID 45 (A): C 177.853 177.853 179.191 -1.338 RESID 45 (A): CA 52.560 52.560 54.667 -2.107 RESID 45 (A): H 8.541 8.541 7.393 1.148 RESID 46 (K): N 115.235 115.235 117.407 -2.172 RESID 46 (K): C 177.110 177.110 178.780 -1.670 RESID 46 (K): CA 56.796 56.796 58.635 -1.839 RESID 46 (K): H 7.257 7.257 7.537 -0.280 RESID 47 (T): N 103.239 103.239 109.541 -6.302 RESID 47 (T): C 173.973 173.973 174.833 -0.860 RESID 47 (T): CA 62.740 62.740 63.110 -0.370 RESID 47 (T): H 7.381 7.381 7.737 -0.356 RESID 48 (D): N 122.976 122.976 121.713 1.263 RESID 48 (D): H 8.031 8.031 7.905 0.126 RESID 49 (P): C 178.106 178.106 178.275 -0.169 RESID 49 (P): CA 64.219 64.219 64.899 -0.680 RESID 50 (Q): N 118.351 118.351 118.662 -0.311 RESID 50 (Q): C 176.944 176.944 178.195 -1.251 RESID 50 (Q): CA 56.800 56.800 58.779 -1.979 RESID 50 (Q): H 8.304 8.304 8.071 0.233 RESID 51 (A): N 124.206 124.206 121.968 2.238 RESID 51 (A): C 178.490 178.490 179.342 -0.852 RESID 51 (A): CA 53.424 53.424 54.733 -1.309 RESID 51 (A): H 7.547 7.547 8.696 -1.149 RESID 52 (A): N 118.686 118.686 119.938 -1.252 RESID 52 (A): C 177.953 177.953 179.165 -1.212 RESID 52 (A): H 7.931 7.931 7.888 0.043 RESID 53 (E): N 120.075 120.075 118.779 1.296 RESID 53 (E): H 7.729 7.729 7.596 0.133 RESID 55 (L): N 123.640 123.640 120.047 3.593 RESID 55 (L): C 177.587 177.587 179.033 -1.446 RESID 55 (L): CA 55.787 55.787 57.524 -1.737 RESID 55 (L): H 8.215 8.215 8.508 -0.293 RESID 56 (N): N 118.520 118.520 116.431 2.089 RESID 56 (N): C 175.700 175.700 177.256 -1.556 RESID 56 (N): CA 54.132 54.132 55.377 -1.245 RESID 56 (N): H 8.250 8.250 7.807 0.443 RESID 57 (K): N 120.960 120.960 118.509 2.451 RESID 57 (K): C 176.637 176.637 177.696 -1.059 RESID 57 (K): H 8.065 8.065 7.906 0.159 RESID 58 (L): N 122.610 122.610 121.634 0.976 RESID 58 (L): C 177.433 177.433 175.378 2.055 RESID 58 (L): CA 55.120 55.120 53.680 1.440 RESID 58 (L): H 8.135 8.135 8.390 -0.255 RESID 59 (I): N 122.045 122.045 122.324 -0.279 RESID 59 (I): CA 61.535 61.535 61.433 0.102 RESID 59 (I): H 8.220 8.220 8.021 0.199 RESID 60 (E): N 124.000 124.000 120.486 3.514 RESID 60 (E): C 177.007 177.007 176.813 0.194 RESID 60 (E): CA 56.722 56.722 56.249 0.473 RESID 60 (E): H 8.340 8.340 8.011 0.329 RESID 61 (G): N 110.520 110.520 111.537 -1.017 RESID 61 (G): C 174.002 174.002 175.672 -1.670 RESID 61 (G): CA 45.405 45.405 45.214 0.191 RESID 61 (G): H 8.557 8.557 8.596 -0.039 RESID 62 (Y): N 119.600 119.600 121.374 -1.774 RESID 62 (Y): C 175.940 175.940 176.459 -0.519 RESID 62 (Y): CA 58.108 58.108 58.614 -0.506 RESID 62 (Y): H 7.980 7.980 8.329 -0.349 RESID 63 (T): N 116.304 116.304 112.803 3.501 RESID 63 (T): C 173.796 173.796 175.166 -1.370 RESID 63 (T): H 8.049 8.049 7.773 0.276 RESID 64 (Y): N 122.050 122.050 122.433 -0.383 RESID 64 (Y): C 176.290 176.290 175.692 0.598 RESID 64 (Y): CA 58.533 58.533 59.393 -0.860 RESID 64 (Y): H 8.133 8.133 7.676 0.457 RESID 65 (G): N 110.456 110.456 112.854 -2.398 RESID 65 (G): C 174.340 174.340 173.945 0.395 RESID 65 (G): CA 45.328 45.328 45.781 -0.453 RESID 65 (G): H 7.747 7.747 8.520 -0.773 RESID 66 (E): N 120.783 120.783 121.805 -1.022 RESID 66 (E): C 176.895 176.895 176.187 0.708 RESID 66 (E): CA 56.804 56.804 55.641 1.163 RESID 66 (E): H 8.243 8.243 8.393 -0.150 RESID 67 (E): N 121.587 121.587 122.627 -1.040 RESID 67 (E): C 176.340 176.340 177.109 -0.769 RESID 67 (E): H 8.611 8.611 8.504 0.107 RESID 68 (R): N 121.790 121.790 120.522 1.268 RESID 68 (R): C 176.350 176.350 175.608 0.742 RESID 68 (R): H 8.267 8.267 7.925 0.342 RESID 69 (K): N 118.431 118.431 119.640 -1.209 RESID 69 (K): H 7.567 7.567 7.714 -0.147 RESID 70 (L): C 177.338 177.338 179.232 -1.894 RESID 70 (L): CA 55.533 55.533 56.877 -1.343 RESID 71 (Y): N 119.504 119.504 117.091 2.413 RESID 71 (Y): H 7.997 7.997 7.629 0.368 RESID 72 (D): C 176.528 176.528 177.823 -1.295 RESID 72 (D): CA 54.693 54.693 56.515 -1.822 RESID 73 (S): N 117.000 117.000 115.550 1.450 RESID 73 (S): C 174.950 174.950 175.908 -0.958 RESID 73 (S): CA 58.997 58.997 60.953 -1.956 RESID 73 (S): H 8.282 8.282 7.615 0.667 RESID 74 (A): N 125.422 125.422 124.764 0.658 RESID 74 (A): C 178.389 178.389 179.133 -0.744 RESID 74 (A): CA 53.433 53.433 54.839 -1.406 RESID 74 (A): H 8.339 8.339 7.584 0.755 RESID 75 (L): N 120.019 120.019 119.001 1.018 RESID 75 (L): C 177.954 177.954 179.120 -1.166 RESID 75 (L): CA 55.780 55.780 57.441 -1.661 RESID 75 (L): H 7.948 7.948 7.625 0.323 RESID 76 (S): N 113.321 113.321 114.816 -1.495 RESID 76 (S): C 174.784 174.784 176.766 -1.982 RESID 76 (S): CA 59.173 59.173 61.987 -2.814 RESID 76 (S): H 7.951 7.951 7.728 0.223 RESID 77 (K): N 122.710 122.710 122.253 0.457 RESID 77 (K): C 176.734 176.734 179.186 -2.452 RESID 77 (K): CA 58.390 58.390 59.156 -0.766 RESID 77 (K): H 8.170 8.170 7.302 0.868 RESID 78 (I): N 121.521 121.521 118.969 2.552 RESID 78 (I): C 176.512 176.512 178.113 -1.601 RESID 78 (I): H 8.160 8.160 7.930 0.230 RESID 79 (E): N 123.840 123.840 120.859 2.981 RESID 79 (E): CA 55.478 55.478 59.342 -3.864 RESID 79 (E): H 8.360 8.360 8.087 0.273 RESID 80 (K): N 122.143 122.143 119.550 2.593 RESID 80 (K): C 176.937 176.937 178.909 -1.972 RESID 80 (K): CA 56.500 56.500 59.079 -2.579 RESID 80 (K): H 8.231 8.231 7.547 0.684 RESID 81 (L): N 122.095 122.095 122.364 -0.269 RESID 81 (L): C 177.531 177.531 178.604 -1.073 RESID 81 (L): H 8.050 8.050 7.433 0.617 RESID 82 (I): N 120.609 120.609 117.799 2.810 RESID 82 (I): CA 61.360 61.360 65.086 -3.726 RESID 82 (I): H 8.000 8.000 7.635 0.365 RESID 83 (E): N 124.611 124.611 120.896 3.715 RESID 83 (E): C 177.298 177.298 179.325 -2.027 RESID 83 (E): H 8.380 8.380 7.990 0.390 RESID 84 (T): N 115.107 115.107 116.360 -1.253 RESID 84 (T): C 174.400 174.400 175.612 -1.212 RESID 84 (T): CA 62.659 62.659 65.901 -3.242 RESID 84 (T): H 8.064 8.064 8.161 -0.097 RESID 85 (L): N 124.150 124.150 118.982 5.168 RESID 85 (L): C 177.120 177.120 176.433 0.687 RESID 85 (L): CA 55.020 55.020 54.950 0.070 RESID 85 (L): H 8.238 8.238 7.284 0.954 RESID 86 (S): N 114.913 114.913 116.314 -1.401 RESID 86 (S): H 7.678 7.678 7.548 0.130 RESID 87 (P): CA 63.550 63.550 64.783 -1.233 RESID 88 (A): N 123.767 123.767 119.164 4.603 RESID 88 (A): C 178.131 178.131 178.460 -0.329 RESID 88 (A): CA 52.878 52.878 54.240 -1.362 RESID 88 (A): H 8.342 8.342 8.192 0.150 RESID 89 (R): N 119.159 119.159 120.517 -1.358 RESID 89 (R): C 176.620 176.620 175.518 1.102 RESID 89 (R): H 8.133 8.133 8.856 -0.723 RESID 90 (S): N 116.910 116.910 115.423 1.487 RESID 90 (S): C 174.887 174.887 173.088 1.799 RESID 90 (S): H 8.322 8.322 8.167 0.155 RESID 91 (K): N 123.457 123.457 122.691 0.766 RESID 91 (K): C 176.970 176.970 176.191 0.779 RESID 91 (K): H 8.396 8.396 8.553 -0.157 RESID 92 (S): N 116.692 116.692 119.881 -3.189 RESID 92 (S): C 174.573 174.573 174.920 -0.347 RESID 92 (S): CA 58.600 58.600 57.975 0.625 RESID 92 (S): H 8.297 8.297 8.882 -0.585 RESID 93 (Q): N 121.916 121.916 121.309 0.607 RESID 93 (Q): C 175.971 175.971 175.135 0.836 RESID 93 (Q): H 8.325 8.325 7.823 0.502 RESID 94 (S): N 117.385 117.385 114.497 2.888 RESID 94 (S): C 173.940 173.940 173.807 0.133 RESID 94 (S): CA 58.520 58.520 58.946 -0.426 RESID 94 (S): H 8.352 8.352 8.087 0.265 RESID 95 (T): N 120.756 120.756 115.106 5.650 RESID 95 (T): H 7.805 7.805 8.120 -0.315 RESID 99 (R): C 176.250 176.250 176.399 -0.149 RESID 99 (R): CA 56.157 56.157 56.450 -0.293 RESID 100 (N): N 118.482 118.482 116.320 2.162 RESID 100 (N): H 8.272 8.272 8.573 -0.301 RESID 101 (R): C 176.280 176.280 176.491 -0.211 RESID 102 (N): N 118.688 118.688 121.911 -3.223 RESID 102 (N): C 174.996 174.996 174.678 0.318 RESID 102 (N): CA 53.609 53.609 54.233 -0.624 RESID 102 (N): H 8.424 8.424 8.587 -0.163 RESID 103 (N): N 118.865 118.865 118.713 0.152 RESID 103 (N): C 175.040 175.040 174.486 0.554 RESID 103 (N): CA 53.812 53.812 53.584 0.228 RESID 103 (N): H 8.282 8.282 8.329 -0.048 RESID 104 (R): N 120.875 120.875 117.981 2.894 RESID 104 (R): H 8.140 8.140 8.412 -0.272 RESID 106 (I): C 175.408 175.408 174.895 0.513 RESID 106 (I): CA 61.395 61.395 61.024 0.371 N HA C CA CB H RESID 3 (I): -2.403 ----- 0.074 -0.865 ----- -0.933 RESID 4 (V): 1.430 ----- 0.143 -1.369 ----- 0.150 RESID 5 (S): 3.232 ----- -0.425 -1.127 ----- -0.083 RESID 6 (Q): 0.755 ----- -0.992 -1.473 ----- 0.551 RESID 7 (T): -1.897 ----- -2.197 ----- ----- -0.429 RESID 8 (R): 1.770 ----- -2.170 -3.117 ----- -0.157 RESID 9 (N): 1.853 ----- -0.010 ----- ----- 0.533 RESID 10 (K): 0.992 ----- -1.903 -2.057 ----- 0.424 RESID 11 (E): 1.240 ----- -1.921 -2.493 ----- 0.484 RESID 12 (L): 0.682 ----- -1.161 -2.877 ----- 0.091 RESID 13 (L): 6.068 ----- -1.075 -2.958 ----- -0.032 RESID 14 (D): 0.064 ----- -2.153 -3.437 ----- 0.320 RESID 15 (K): 1.783 ----- -3.583 ----- ----- -0.112 RESID 16 (K): 2.283 ----- -2.034 -2.256 ----- 0.587 RESID 17 (I): 2.703 ----- ----- ----- ----- -0.075 RESID 18 (R): ----- ----- -2.006 ----- ----- ----- RESID 19 (S): 3.220 ----- -1.013 -2.123 ----- 0.657 RESID 20 (E): 0.788 ----- -1.936 -2.339 ----- 1.055 RESID 21 (I): 4.580 ----- -1.318 -3.191 ----- 0.633 RESID 22 (E): 2.745 ----- -2.670 ----- ----- 0.577 RESID 23 (A): 1.704 ----- -1.287 -1.723 ----- 0.135 RESID 24 (I): 1.586 ----- -1.512 -3.518 ----- 0.064 RESID 25 (K): 4.285 ----- -2.510 -2.775 ----- 0.060 RESID 26 (K): 3.799 ----- -2.408 -2.246 ----- 0.635 RESID 27 (I): 2.473 ----- -1.601 -3.709 ----- 0.378 RESID 28 (I): 6.011 ----- -0.681 -2.716 ----- 0.155 RESID 29 (A): 6.828 ----- -1.890 -1.063 ----- 1.172 RESID 30 (E): 0.635 ----- -2.470 ----- ----- 0.692 RESID 31 (F): 1.831 ----- -3.024 -2.442 ----- 0.707 RESID 32 (D): 2.023 ----- -2.641 -2.680 ----- 0.667 RESID 33 (V): -0.360 ----- -1.887 -3.808 ----- 0.388 RESID 34 (V): 6.095 ----- ----- ----- ----- -0.305 RESID 35 (K): 4.412 ----- -1.904 -2.934 ----- 0.765 RESID 36 (E): 4.515 ----- -1.517 ----- ----- 0.048 RESID 37 (S): 2.886 ----- 0.250 -1.764 ----- 0.633 RESID 38 (V): 4.105 ----- 2.272 3.074 ----- 0.784 RESID 39 (N): -2.019 ----- -0.180 -0.395 ----- -0.101 RESID 40 (E): 1.116 ----- -0.553 0.598 ----- -0.304 RESID 41 (L): 0.361 ----- 1.714 2.015 ----- 0.284 RESID 42 (S): -2.731 ----- -1.216 -0.364 ----- 0.852 RESID 43 (E): -0.866 ----- -1.093 ----- ----- -1.316 RESID 44 (K): 1.886 ----- -1.003 -2.592 ----- -0.227 RESID 45 (A): -1.321 ----- -1.338 -2.107 ----- 1.148 RESID 46 (K): -2.172 ----- -1.670 -1.839 ----- -0.280 RESID 47 (T): -6.302 ----- -0.860 -0.370 ----- -0.356 RESID 48 (D): 1.263 ----- ----- ----- ----- 0.126 RESID 49 (P): ----- ----- -0.169 -0.680 ----- ----- RESID 50 (Q): -0.311 ----- -1.251 -1.979 ----- 0.233 RESID 51 (A): 2.238 ----- -0.852 -1.309 ----- -1.149 RESID 52 (A): -1.252 ----- -1.212 ----- ----- 0.043 RESID 53 (E): 1.296 ----- ----- ----- ----- 0.133 RESID 55 (L): 3.593 ----- -1.446 -1.737 ----- -0.293 RESID 56 (N): 2.089 ----- -1.556 -1.245 ----- 0.443 RESID 57 (K): 2.451 ----- -1.059 ----- ----- 0.159 RESID 58 (L): 0.976 ----- 2.055 1.440 ----- -0.255 RESID 59 (I): -0.279 ----- ----- 0.102 ----- 0.199 RESID 60 (E): 3.514 ----- 0.194 0.473 ----- 0.329 RESID 61 (G): -1.017 ----- -1.670 0.191 ----- -0.039 RESID 62 (Y): -1.774 ----- -0.519 -0.506 ----- -0.349 RESID 63 (T): 3.501 ----- -1.370 ----- ----- 0.276 RESID 64 (Y): -0.383 ----- 0.598 -0.860 ----- 0.457 RESID 65 (G): -2.398 ----- 0.395 -0.453 ----- -0.773 RESID 66 (E): -1.022 ----- 0.708 1.163 ----- -0.150 RESID 67 (E): -1.040 ----- -0.769 ----- ----- 0.107 RESID 68 (R): 1.268 ----- 0.742 ----- ----- 0.342 RESID 69 (K): -1.209 ----- ----- ----- ----- -0.147 RESID 70 (L): ----- ----- -1.894 -1.343 ----- ----- RESID 71 (Y): 2.413 ----- ----- ----- ----- 0.368 RESID 72 (D): ----- ----- -1.295 -1.822 ----- ----- RESID 73 (S): 1.450 ----- -0.958 -1.956 ----- 0.667 RESID 74 (A): 0.658 ----- -0.744 -1.406 ----- 0.755 RESID 75 (L): 1.018 ----- -1.166 -1.661 ----- 0.323 RESID 76 (S): -1.495 ----- -1.982 -2.814 ----- 0.223 RESID 77 (K): 0.457 ----- -2.452 -0.766 ----- 0.868 RESID 78 (I): 2.552 ----- -1.601 ----- ----- 0.230 RESID 79 (E): 2.981 ----- ----- -3.864 ----- 0.273 RESID 80 (K): 2.593 ----- -1.972 -2.579 ----- 0.684 RESID 81 (L): -0.269 ----- -1.073 ----- ----- 0.617 RESID 82 (I): 2.810 ----- ----- -3.726 ----- 0.365 RESID 83 (E): 3.715 ----- -2.027 ----- ----- 0.390 RESID 84 (T): -1.253 ----- -1.212 -3.242 ----- -0.097 RESID 85 (L): 5.168 ----- 0.687 0.070 ----- 0.954 RESID 86 (S): -1.401 ----- ----- ----- ----- 0.130 RESID 87 (P): ----- ----- ----- -1.233 ----- ----- RESID 88 (A): 4.603 ----- -0.329 -1.362 ----- 0.150 RESID 89 (R): -1.358 ----- 1.102 ----- ----- -0.723 RESID 90 (S): 1.487 ----- 1.799 ----- ----- 0.155 RESID 91 (K): 0.766 ----- 0.779 ----- ----- -0.157 RESID 92 (S): -3.189 ----- -0.347 0.625 ----- -0.585 RESID 93 (Q): 0.607 ----- 0.836 ----- ----- 0.502 RESID 94 (S): 2.888 ----- 0.133 -0.426 ----- 0.265 RESID 95 (T): 5.650 ----- ----- ----- ----- -0.315 RESID 99 (R): ----- ----- -0.149 -0.293 ----- ----- RESID 100 (N): 2.162 ----- ----- ----- ----- -0.301 RESID 101 (R): ----- ----- -0.211 ----- ----- ----- RESID 102 (N): -3.223 ----- 0.318 -0.624 ----- -0.163 RESID 103 (N): 0.152 ----- 0.554 0.228 ----- -0.048 RESID 104 (R): 2.894 ----- ----- ----- ----- -0.272 RESID 106 (I): ----- ----- 0.513 0.371 ----- ----- DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 92 Average Difference: -1.287 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.494 ppm Count: 86 Average Difference: 0.886 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 2.043 ppm Count: 69 Average Difference: 1.411 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 92 Average Difference: -0.163 +/- 0.486 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 118.930 -2.626 RESID 2 (S): C 174.710 174.710 176.349 -1.639 RESID 2 (S): CA 58.908 58.908 60.160 -1.252 RESID 2 (S): H 8.003 8.003 8.649 -0.646 RESID 3 (I): N 122.062 122.062 122.191 -0.129 RESID 3 (I): C 176.750 176.750 176.895 -0.145 RESID 3 (I): CA 61.786 61.786 63.285 -1.499 RESID 3 (I): H 7.957 7.957 7.899 0.058 RESID 4 (V): N 122.674 122.674 117.919 4.755 RESID 4 (V): C 176.221 176.221 176.780 -0.559 RESID 4 (V): CA 62.970 62.970 63.264 -0.294 RESID 4 (V): H 7.970 7.970 7.360 0.610 RESID 5 (S): N 117.750 117.750 117.234 0.516 RESID 5 (S): C 174.858 174.858 176.874 -2.016 RESID 5 (S): CA 58.630 58.630 62.262 -3.632 RESID 5 (S): H 8.093 8.093 7.619 0.474 RESID 6 (Q): N 121.961 121.961 120.595 1.366 RESID 6 (Q): C 176.467 176.467 177.396 -0.929 RESID 6 (Q): CA 56.226 56.226 58.329 -2.103 RESID 6 (Q): H 8.371 8.371 8.568 -0.197 RESID 7 (T): N 115.325 115.325 111.026 4.299 RESID 7 (T): C 174.752 174.752 176.375 -1.623 RESID 7 (T): H 8.152 8.152 7.330 0.822 RESID 8 (R): N 122.530 122.530 121.613 0.917 RESID 8 (R): C 176.200 176.200 178.484 -2.284 RESID 8 (R): CA 56.570 56.570 58.619 -2.049 RESID 8 (R): H 8.211 8.211 8.065 0.146 RESID 9 (N): N 119.600 119.600 117.906 1.694 RESID 9 (N): C 177.164 177.164 176.955 0.209 RESID 9 (N): H 8.398 8.398 8.331 0.067 RESID 10 (K): N 121.600 121.600 120.554 1.046 RESID 10 (K): C 176.845 176.845 178.869 -2.024 RESID 10 (K): CA 57.110 57.110 59.077 -1.967 RESID 10 (K): H 8.190 8.190 7.966 0.224 RESID 11 (E): N 120.700 120.700 119.449 1.251 RESID 11 (E): C 176.825 176.825 178.646 -1.821 RESID 11 (E): CA 56.690 56.690 58.988 -2.298 RESID 11 (E): H 8.323 8.323 7.957 0.366 RESID 12 (L): N 122.390 122.390 121.619 0.771 RESID 12 (L): C 177.670 177.670 178.808 -1.138 RESID 12 (L): CA 55.470 55.470 58.239 -2.769 RESID 12 (L): H 8.155 8.155 8.001 0.154 RESID 13 (L): N 122.570 122.570 115.880 6.690 RESID 13 (L): C 177.510 177.510 178.539 -1.029 RESID 13 (L): CA 55.581 55.581 58.161 -2.580 RESID 13 (L): H 8.220 8.220 7.896 0.324 RESID 14 (D): N 120.780 120.780 120.773 0.007 RESID 14 (D): C 176.480 176.480 178.377 -1.897 RESID 14 (D): CA 54.650 54.650 57.543 -2.893 RESID 14 (D): H 8.243 8.243 7.681 0.562 RESID 15 (K): N 120.900 120.900 119.296 1.604 RESID 15 (K): C 175.580 175.580 179.227 -3.647 RESID 15 (K): H 8.052 8.052 7.845 0.207 RESID 16 (K): N 121.980 121.980 119.997 1.983 RESID 16 (K): C 176.887 176.887 178.882 -1.995 RESID 16 (K): CA 56.334 56.334 58.727 -2.393 RESID 16 (K): H 8.243 8.243 7.503 0.740 RESID 17 (I): N 121.940 121.940 119.503 2.437 RESID 17 (I): H 8.110 8.110 8.102 0.008 RESID 18 (R): C 176.520 176.520 178.615 -2.095 RESID 19 (S): N 117.150 117.150 115.663 1.487 RESID 19 (S): C 175.167 175.167 176.347 -1.180 RESID 19 (S): CA 58.840 58.840 61.948 -3.108 RESID 19 (S): H 8.396 8.396 7.837 0.559 RESID 20 (E): N 123.176 123.176 121.791 1.385 RESID 20 (E): C 176.921 176.921 179.024 -2.103 RESID 20 (E): CA 56.860 56.860 59.153 -2.293 RESID 20 (E): H 8.478 8.478 7.765 0.713 RESID 21 (I): N 120.550 120.550 115.444 5.106 RESID 21 (I): C 176.550 176.550 178.048 -1.498 RESID 21 (I): CA 61.630 61.630 64.602 -2.972 RESID 21 (I): H 8.080 8.080 7.449 0.631 RESID 22 (E): N 123.685 123.685 120.435 3.250 RESID 22 (E): C 176.109 176.109 178.752 -2.643 RESID 22 (E): H 8.309 8.309 7.673 0.636 RESID 23 (A): N 124.280 124.280 122.552 1.728 RESID 23 (A): C 178.474 178.474 179.788 -1.314 RESID 23 (A): CA 53.406 53.406 54.944 -1.538 RESID 23 (A): H 8.088 8.088 7.863 0.225 RESID 24 (I): N 120.330 120.330 119.308 1.022 RESID 24 (I): C 176.309 176.309 177.593 -1.284 RESID 24 (I): CA 61.540 61.540 63.977 -2.437 RESID 24 (I): H 7.980 7.980 7.989 -0.009 RESID 25 (K): N 124.310 124.310 119.225 5.085 RESID 25 (K): C 176.365 176.365 178.358 -1.993 RESID 25 (K): CA 56.334 56.334 58.829 -2.495 RESID 25 (K): H 8.198 8.198 7.826 0.372 RESID 26 (K): N 122.518 122.518 118.385 4.133 RESID 26 (K): C 176.365 176.365 178.246 -1.881 RESID 26 (K): CA 56.175 56.175 58.343 -2.168 RESID 26 (K): H 8.125 8.125 7.291 0.834 RESID 27 (I): N 122.670 122.670 120.704 1.966 RESID 27 (I): C 176.261 176.261 178.155 -1.894 RESID 27 (I): CA 61.294 61.294 64.597 -3.303 RESID 27 (I): H 8.114 8.114 8.031 0.083 RESID 28 (I): N 125.178 125.178 119.105 6.073 RESID 28 (I): C 175.803 175.803 176.860 -1.057 RESID 28 (I): CA 61.080 61.080 63.651 -2.571 RESID 28 (I): H 8.220 8.220 7.791 0.429 RESID 29 (A): N 127.850 127.850 121.575 6.275 RESID 29 (A): C 177.627 177.627 179.702 -2.075 RESID 29 (A): CA 53.684 53.684 54.872 -1.188 RESID 29 (A): H 8.300 8.300 7.370 0.930 RESID 30 (E): N 120.000 120.000 118.943 1.057 RESID 30 (E): C 176.321 176.321 178.907 -2.586 RESID 30 (E): H 8.258 8.258 7.740 0.518 RESID 31 (F): N 119.128 119.128 118.215 0.913 RESID 31 (F): C 175.180 175.180 178.086 -2.906 RESID 31 (F): CA 57.540 57.540 61.038 -3.498 RESID 31 (F): H 8.061 8.061 7.416 0.645 RESID 32 (D): N 121.800 121.800 118.008 3.792 RESID 32 (D): C 175.894 175.894 177.631 -1.737 RESID 32 (D): CA 54.529 54.529 56.618 -2.089 RESID 32 (D): H 8.275 8.275 7.791 0.484 RESID 33 (V): N 119.648 119.648 118.226 1.422 RESID 33 (V): C 176.268 176.268 177.903 -1.635 RESID 33 (V): CA 62.500 62.500 65.451 -2.951 RESID 33 (V): H 8.059 8.059 7.380 0.679 RESID 34 (V): N 123.882 123.882 119.544 4.338 RESID 34 (V): H 7.774 7.774 7.984 -0.210 RESID 35 (K): N 125.250 125.250 118.658 6.592 RESID 35 (K): C 176.719 176.719 175.891 0.828 RESID 35 (K): CA 56.502 56.502 56.160 0.342 RESID 35 (K): H 8.357 8.357 7.878 0.479 RESID 36 (E): N 121.850 121.850 120.480 1.370 RESID 36 (E): C 176.426 176.426 177.643 -1.217 RESID 36 (E): H 8.423 8.423 8.279 0.144 RESID 37 (S): N 117.100 117.100 117.779 -0.679 RESID 37 (S): C 174.854 174.854 176.168 -1.314 RESID 37 (S): CA 58.850 58.850 60.839 -1.989 RESID 37 (S): H 8.362 8.362 8.041 0.321 RESID 38 (V): N 121.625 121.625 115.880 5.745 RESID 38 (V): C 176.246 176.246 175.587 0.659 RESID 38 (V): CA 63.043 63.043 61.177 1.866 RESID 38 (V): H 8.225 8.225 7.850 0.375 RESID 39 (N): N 121.150 121.150 121.004 0.146 RESID 39 (N): C 175.459 175.459 174.890 0.569 RESID 39 (N): CA 53.568 53.568 52.035 1.534 RESID 39 (N): H 8.366 8.366 7.981 0.385 RESID 40 (E): N 121.500 121.500 121.158 0.342 RESID 40 (E): C 175.459 175.459 175.432 0.027 RESID 40 (E): CA 56.860 56.860 56.149 0.711 RESID 40 (E): H 8.370 8.370 7.884 0.486 RESID 41 (L): N 121.950 121.950 120.620 1.330 RESID 41 (L): C 177.939 177.939 177.019 0.920 RESID 41 (L): CA 56.040 56.040 54.978 1.062 RESID 41 (L): H 8.152 8.152 7.779 0.373 RESID 42 (S): N 113.326 113.326 116.246 -2.920 RESID 42 (S): C 174.660 174.660 176.000 -1.340 RESID 42 (S): CA 58.940 58.940 57.892 1.048 RESID 42 (S): H 8.373 8.373 7.714 0.659 RESID 43 (E): N 121.521 121.521 121.451 0.070 RESID 43 (E): C 177.349 177.349 178.361 -1.012 RESID 43 (E): H 7.329 7.329 8.685 -1.356 RESID 44 (K): N 121.240 121.240 120.196 1.044 RESID 44 (K): C 177.246 177.246 178.015 -0.769 RESID 44 (K): CA 56.397 56.397 59.407 -3.010 RESID 44 (K): H 8.103 8.103 8.228 -0.125 RESID 45 (A): N 119.568 119.568 120.271 -0.703 RESID 45 (A): C 177.853 177.853 178.537 -0.684 RESID 45 (A): CA 52.560 52.560 54.673 -2.113 RESID 45 (A): H 8.541 8.541 7.540 1.000 RESID 46 (K): N 115.235 115.235 115.694 -0.459 RESID 46 (K): C 177.110 177.110 178.605 -1.495 RESID 46 (K): CA 56.796 56.796 58.664 -1.869 RESID 46 (K): H 7.257 7.257 7.570 -0.313 RESID 47 (T): N 103.239 103.239 110.153 -6.914 RESID 47 (T): C 173.973 173.973 175.287 -1.314 RESID 47 (T): CA 62.740 62.740 63.107 -0.367 RESID 47 (T): H 7.381 7.381 7.464 -0.083 RESID 48 (D): N 122.976 122.976 123.627 -0.651 RESID 48 (D): H 8.031 8.031 7.945 0.086 RESID 49 (P): C 178.106 178.106 178.410 -0.304 RESID 49 (P): CA 64.219 64.219 65.045 -0.826 RESID 50 (Q): N 118.351 118.351 118.285 0.066 RESID 50 (Q): C 176.944 176.944 178.241 -1.297 RESID 50 (Q): CA 56.800 56.800 58.960 -2.160 RESID 50 (Q): H 8.304 8.304 8.585 -0.281 RESID 51 (A): N 124.206 124.206 121.729 2.477 RESID 51 (A): C 178.490 178.490 179.263 -0.773 RESID 51 (A): CA 53.424 53.424 54.806 -1.382 RESID 51 (A): H 7.547 7.547 8.957 -1.410 RESID 52 (A): N 118.686 118.686 120.944 -2.258 RESID 52 (A): C 177.953 177.953 179.838 -1.885 RESID 52 (A): H 7.931 7.931 7.624 0.307 RESID 53 (E): N 120.075 120.075 117.890 2.185 RESID 53 (E): H 7.729 7.729 7.806 -0.077 RESID 55 (L): N 123.640 123.640 119.680 3.960 RESID 55 (L): C 177.587 177.587 178.930 -1.343 RESID 55 (L): CA 55.787 55.787 57.239 -1.452 RESID 55 (L): H 8.215 8.215 8.059 0.156 RESID 56 (N): N 118.520 118.520 118.779 -0.259 RESID 56 (N): C 175.700 175.700 177.810 -2.110 RESID 56 (N): CA 54.132 54.132 56.058 -1.926 RESID 56 (N): H 8.250 8.250 7.845 0.405 RESID 57 (K): N 120.960 120.960 119.315 1.645 RESID 57 (K): C 176.637 176.637 178.565 -1.928 RESID 57 (K): H 8.065 8.065 7.793 0.272 RESID 58 (L): N 122.610 122.610 120.156 2.454 RESID 58 (L): C 177.433 177.433 177.756 -0.323 RESID 58 (L): CA 55.120 55.120 57.298 -2.178 RESID 58 (L): H 8.135 8.135 7.588 0.547 RESID 59 (I): N 122.045 122.045 115.300 6.745 RESID 59 (I): CA 61.535 61.535 62.008 -0.472 RESID 59 (I): H 8.220 8.220 7.713 0.507 RESID 60 (E): N 124.000 124.000 118.667 5.333 RESID 60 (E): C 177.007 177.007 177.088 -0.081 RESID 60 (E): CA 56.722 56.722 57.013 -0.291 RESID 60 (E): H 8.340 8.340 7.455 0.885 RESID 61 (G): N 110.520 110.520 107.763 2.757 RESID 61 (G): C 174.002 174.002 174.182 -0.180 RESID 61 (G): CA 45.405 45.405 44.553 0.852 RESID 61 (G): H 8.557 8.557 7.700 0.857 RESID 62 (Y): N 119.600 119.600 120.875 -1.275 RESID 62 (Y): C 175.940 175.940 177.150 -1.210 RESID 62 (Y): CA 58.108 58.108 60.603 -2.495 RESID 62 (Y): H 7.980 7.980 8.070 -0.090 RESID 63 (T): N 116.304 116.304 113.795 2.509 RESID 63 (T): C 173.796 173.796 173.633 0.163 RESID 63 (T): H 8.049 8.049 8.350 -0.301 RESID 64 (Y): N 122.050 122.050 121.889 0.161 RESID 64 (Y): C 176.290 176.290 175.790 0.500 RESID 64 (Y): CA 58.533 58.533 57.866 0.667 RESID 64 (Y): H 8.133 8.133 7.870 0.263 RESID 65 (G): N 110.456 110.456 108.486 1.970 RESID 65 (G): C 174.340 174.340 174.724 -0.384 RESID 65 (G): CA 45.328 45.328 44.801 0.527 RESID 65 (G): H 7.747 7.747 7.607 0.140 RESID 66 (E): N 120.783 120.783 124.652 -3.869 RESID 66 (E): C 176.895 176.895 177.977 -1.082 RESID 66 (E): CA 56.804 56.804 57.267 -0.463 RESID 66 (E): H 8.243 8.243 8.813 -0.570 RESID 67 (E): N 121.587 121.587 120.188 1.399 RESID 67 (E): C 176.340 176.340 178.218 -1.878 RESID 67 (E): H 8.611 8.611 8.353 0.258 RESID 68 (R): N 121.790 121.790 119.434 2.356 RESID 68 (R): C 176.350 176.350 178.392 -2.042 RESID 68 (R): H 8.267 8.267 8.428 -0.161 RESID 69 (K): N 118.431 118.431 119.831 -1.400 RESID 69 (K): H 7.567 7.567 7.775 -0.208 RESID 70 (L): C 177.338 177.338 179.181 -1.843 RESID 70 (L): CA 55.533 55.533 58.222 -2.689 RESID 71 (Y): N 119.504 119.504 117.126 2.378 RESID 71 (Y): H 7.997 7.997 8.268 -0.271 RESID 72 (D): C 176.528 176.528 178.363 -1.835 RESID 72 (D): CA 54.693 54.693 56.991 -2.298 RESID 73 (S): N 117.000 117.000 115.055 1.945 RESID 73 (S): C 174.950 174.950 175.589 -0.639 RESID 73 (S): CA 58.997 58.997 60.967 -1.970 RESID 73 (S): H 8.282 8.282 7.785 0.497 RESID 74 (A): N 125.422 125.422 125.080 0.342 RESID 74 (A): C 178.389 178.389 179.469 -1.080 RESID 74 (A): CA 53.433 53.433 55.062 -1.629 RESID 74 (A): H 8.339 8.339 7.310 1.029 RESID 75 (L): N 120.019 120.019 118.449 1.570 RESID 75 (L): C 177.954 177.954 178.962 -1.008 RESID 75 (L): CA 55.780 55.780 57.544 -1.764 RESID 75 (L): H 7.948 7.948 7.857 0.091 RESID 76 (S): N 113.321 113.321 114.801 -1.480 RESID 76 (S): C 174.784 174.784 176.825 -2.041 RESID 76 (S): CA 59.173 59.173 61.995 -2.822 RESID 76 (S): H 7.951 7.951 7.749 0.202 RESID 77 (K): N 122.710 122.710 122.088 0.622 RESID 77 (K): C 176.734 176.734 179.109 -2.375 RESID 77 (K): CA 58.390 58.390 59.128 -0.738 RESID 77 (K): H 8.170 8.170 7.341 0.829 RESID 78 (I): N 121.521 121.521 119.121 2.400 RESID 78 (I): C 176.512 176.512 178.073 -1.561 RESID 78 (I): H 8.160 8.160 7.716 0.444 RESID 79 (E): N 123.840 123.840 120.929 2.911 RESID 79 (E): CA 55.478 55.478 59.506 -4.028 RESID 79 (E): H 8.360 8.360 8.102 0.258 RESID 80 (K): N 122.143 122.143 119.595 2.548 RESID 80 (K): C 176.937 176.937 178.788 -1.851 RESID 80 (K): CA 56.500 56.500 59.390 -2.890 RESID 80 (K): H 8.231 8.231 7.478 0.753 RESID 81 (L): N 122.095 122.095 121.531 0.564 RESID 81 (L): C 177.531 177.531 178.753 -1.222 RESID 81 (L): H 8.050 8.050 7.264 0.786 RESID 82 (I): N 120.609 120.609 118.156 2.453 RESID 82 (I): CA 61.360 61.360 65.271 -3.911 RESID 82 (I): H 8.000 8.000 7.635 0.365 RESID 83 (E): N 124.611 124.611 120.637 3.974 RESID 83 (E): C 177.298 177.298 179.513 -2.215 RESID 83 (E): H 8.380 8.380 8.130 0.250 RESID 84 (T): N 115.107 115.107 115.453 -0.346 RESID 84 (T): C 174.400 174.400 175.327 -0.927 RESID 84 (T): CA 62.659 62.659 65.849 -3.190 RESID 84 (T): H 8.064 8.064 8.220 -0.156 RESID 85 (L): N 124.150 124.150 119.471 4.679 RESID 85 (L): C 177.120 177.120 176.758 0.362 RESID 85 (L): CA 55.020 55.020 55.301 -0.281 RESID 85 (L): H 8.238 8.238 7.202 1.036 RESID 86 (S): N 114.913 114.913 114.729 0.184 RESID 86 (S): H 7.678 7.678 7.525 0.153 RESID 87 (P): CA 63.550 63.550 64.161 -0.611 RESID 88 (A): N 123.767 123.767 120.273 3.494 RESID 88 (A): C 178.131 178.131 176.800 1.331 RESID 88 (A): CA 52.878 52.878 53.779 -0.902 RESID 88 (A): H 8.342 8.342 8.328 0.014 RESID 89 (R): N 119.159 119.159 120.280 -1.121 RESID 89 (R): C 176.620 176.620 174.150 2.470 RESID 89 (R): H 8.133 8.133 8.413 -0.280 RESID 90 (S): N 116.910 116.910 118.347 -1.437 RESID 90 (S): C 174.887 174.887 174.740 0.147 RESID 90 (S): H 8.322 8.322 8.682 -0.360 RESID 91 (K): N 123.457 123.457 127.831 -4.374 RESID 91 (K): C 176.970 176.970 175.463 1.507 RESID 91 (K): H 8.396 8.396 8.556 -0.160 RESID 92 (S): N 116.692 116.692 118.958 -2.266 RESID 92 (S): C 174.573 174.573 174.294 0.279 RESID 92 (S): CA 58.600 58.600 58.839 -0.239 RESID 92 (S): H 8.297 8.297 8.219 0.078 RESID 93 (Q): N 121.916 121.916 124.460 -2.544 RESID 93 (Q): C 175.971 175.971 176.766 -0.795 RESID 93 (Q): H 8.325 8.325 8.379 -0.054 RESID 94 (S): N 117.385 117.385 113.968 3.417 RESID 94 (S): C 173.940 173.940 173.557 0.383 RESID 94 (S): CA 58.520 58.520 58.644 -0.124 RESID 94 (S): H 8.352 8.352 8.437 -0.085 RESID 95 (T): N 120.756 120.756 116.224 4.532 RESID 95 (T): H 7.805 7.805 7.926 -0.121 RESID 99 (R): C 176.250 176.250 174.093 2.157 RESID 99 (R): CA 56.157 56.157 56.094 0.063 RESID 100 (N): N 118.482 118.482 117.154 1.328 RESID 100 (N): H 8.272 8.272 8.120 0.152 RESID 101 (R): C 176.280 176.280 175.209 1.071 RESID 102 (N): N 118.688 118.688 119.013 -0.325 RESID 102 (N): C 174.996 174.996 175.759 -0.763 RESID 102 (N): CA 53.609 53.609 53.946 -0.337 RESID 102 (N): H 8.424 8.424 8.304 0.120 RESID 103 (N): N 118.865 118.865 117.283 1.582 RESID 103 (N): C 175.040 175.040 174.182 0.858 RESID 103 (N): CA 53.812 53.812 53.222 0.590 RESID 103 (N): H 8.282 8.282 8.372 -0.090 RESID 104 (R): N 120.875 120.875 117.019 3.856 RESID 104 (R): H 8.140 8.140 8.235 -0.095 RESID 106 (I): C 175.408 175.408 176.564 -1.156 RESID 106 (I): CA 61.395 61.395 62.860 -1.465 N HA C CA CB H RESID 3 (I): -0.129 ----- -0.145 -1.499 ----- 0.058 RESID 4 (V): 4.755 ----- -0.559 -0.294 ----- 0.610 RESID 5 (S): 0.516 ----- -2.016 -3.632 ----- 0.474 RESID 6 (Q): 1.366 ----- -0.929 -2.103 ----- -0.197 RESID 7 (T): 4.299 ----- -1.623 ----- ----- 0.822 RESID 8 (R): 0.917 ----- -2.284 -2.049 ----- 0.146 RESID 9 (N): 1.694 ----- 0.209 ----- ----- 0.067 RESID 10 (K): 1.046 ----- -2.024 -1.967 ----- 0.224 RESID 11 (E): 1.251 ----- -1.821 -2.298 ----- 0.366 RESID 12 (L): 0.771 ----- -1.138 -2.769 ----- 0.154 RESID 13 (L): 6.690 ----- -1.029 -2.580 ----- 0.324 RESID 14 (D): 0.007 ----- -1.897 -2.893 ----- 0.562 RESID 15 (K): 1.604 ----- -3.647 ----- ----- 0.207 RESID 16 (K): 1.983 ----- -1.995 -2.393 ----- 0.740 RESID 17 (I): 2.437 ----- ----- ----- ----- 0.008 RESID 18 (R): ----- ----- -2.095 ----- ----- ----- RESID 19 (S): 1.487 ----- -1.180 -3.108 ----- 0.559 RESID 20 (E): 1.385 ----- -2.103 -2.293 ----- 0.713 RESID 21 (I): 5.106 ----- -1.498 -2.972 ----- 0.631 RESID 22 (E): 3.250 ----- -2.643 ----- ----- 0.636 RESID 23 (A): 1.728 ----- -1.314 -1.538 ----- 0.225 RESID 24 (I): 1.022 ----- -1.284 -2.437 ----- -0.009 RESID 25 (K): 5.085 ----- -1.993 -2.495 ----- 0.372 RESID 26 (K): 4.133 ----- -1.881 -2.168 ----- 0.834 RESID 27 (I): 1.966 ----- -1.894 -3.303 ----- 0.083 RESID 28 (I): 6.073 ----- -1.057 -2.571 ----- 0.429 RESID 29 (A): 6.275 ----- -2.075 -1.188 ----- 0.930 RESID 30 (E): 1.057 ----- -2.586 ----- ----- 0.518 RESID 31 (F): 0.913 ----- -2.906 -3.498 ----- 0.645 RESID 32 (D): 3.792 ----- -1.737 -2.089 ----- 0.484 RESID 33 (V): 1.422 ----- -1.635 -2.951 ----- 0.679 RESID 34 (V): 4.338 ----- ----- ----- ----- -0.210 RESID 35 (K): 6.592 ----- 0.828 0.342 ----- 0.479 RESID 36 (E): 1.370 ----- -1.217 ----- ----- 0.144 RESID 37 (S): -0.679 ----- -1.314 -1.989 ----- 0.321 RESID 38 (V): 5.745 ----- 0.659 1.866 ----- 0.375 RESID 39 (N): 0.146 ----- 0.569 1.534 ----- 0.385 RESID 40 (E): 0.342 ----- 0.027 0.711 ----- 0.486 RESID 41 (L): 1.330 ----- 0.920 1.062 ----- 0.373 RESID 42 (S): -2.920 ----- -1.340 1.048 ----- 0.659 RESID 43 (E): 0.070 ----- -1.012 ----- ----- -1.356 RESID 44 (K): 1.044 ----- -0.769 -3.010 ----- -0.125 RESID 45 (A): -0.703 ----- -0.684 -2.113 ----- 1.000 RESID 46 (K): -0.459 ----- -1.495 -1.869 ----- -0.313 RESID 47 (T): -6.914 ----- -1.314 -0.367 ----- -0.083 RESID 48 (D): -0.651 ----- ----- ----- ----- 0.086 RESID 49 (P): ----- ----- -0.304 -0.826 ----- ----- RESID 50 (Q): 0.066 ----- -1.297 -2.160 ----- -0.281 RESID 51 (A): 2.477 ----- -0.773 -1.382 ----- -1.410 RESID 52 (A): -2.258 ----- -1.885 ----- ----- 0.307 RESID 53 (E): 2.185 ----- ----- ----- ----- -0.077 RESID 55 (L): 3.960 ----- -1.343 -1.452 ----- 0.156 RESID 56 (N): -0.259 ----- -2.110 -1.926 ----- 0.405 RESID 57 (K): 1.645 ----- -1.928 ----- ----- 0.272 RESID 58 (L): 2.454 ----- -0.323 -2.178 ----- 0.547 RESID 59 (I): 6.745 ----- ----- -0.472 ----- 0.507 RESID 60 (E): 5.333 ----- -0.081 -0.291 ----- 0.885 RESID 61 (G): 2.757 ----- -0.180 0.852 ----- 0.857 RESID 62 (Y): -1.275 ----- -1.210 -2.495 ----- -0.090 RESID 63 (T): 2.509 ----- 0.163 ----- ----- -0.301 RESID 64 (Y): 0.161 ----- 0.500 0.667 ----- 0.263 RESID 65 (G): 1.970 ----- -0.384 0.527 ----- 0.140 RESID 66 (E): -3.869 ----- -1.082 -0.463 ----- -0.570 RESID 67 (E): 1.399 ----- -1.878 ----- ----- 0.258 RESID 68 (R): 2.356 ----- -2.042 ----- ----- -0.161 RESID 69 (K): -1.400 ----- ----- ----- ----- -0.208 RESID 70 (L): ----- ----- -1.843 -2.689 ----- ----- RESID 71 (Y): 2.378 ----- ----- ----- ----- -0.271 RESID 72 (D): ----- ----- -1.835 -2.298 ----- ----- RESID 73 (S): 1.945 ----- -0.639 -1.970 ----- 0.497 RESID 74 (A): 0.342 ----- -1.080 -1.629 ----- 1.029 RESID 75 (L): 1.570 ----- -1.008 -1.764 ----- 0.091 RESID 76 (S): -1.480 ----- -2.041 -2.822 ----- 0.202 RESID 77 (K): 0.622 ----- -2.375 -0.738 ----- 0.829 RESID 78 (I): 2.400 ----- -1.561 ----- ----- 0.444 RESID 79 (E): 2.911 ----- ----- -4.028 ----- 0.258 RESID 80 (K): 2.548 ----- -1.851 -2.890 ----- 0.753 RESID 81 (L): 0.564 ----- -1.222 ----- ----- 0.786 RESID 82 (I): 2.453 ----- ----- -3.911 ----- 0.365 RESID 83 (E): 3.974 ----- -2.215 ----- ----- 0.250 RESID 84 (T): -0.346 ----- -0.927 -3.190 ----- -0.156 RESID 85 (L): 4.679 ----- 0.362 -0.281 ----- 1.036 RESID 86 (S): 0.184 ----- ----- ----- ----- 0.153 RESID 87 (P): ----- ----- ----- -0.611 ----- ----- RESID 88 (A): 3.494 ----- 1.331 -0.902 ----- 0.014 RESID 89 (R): -1.121 ----- 2.470 ----- ----- -0.280 RESID 90 (S): -1.437 ----- 0.147 ----- ----- -0.360 RESID 91 (K): -4.374 ----- 1.507 ----- ----- -0.160 RESID 92 (S): -2.266 ----- 0.279 -0.239 ----- 0.078 RESID 93 (Q): -2.544 ----- -0.795 ----- ----- -0.054 RESID 94 (S): 3.417 ----- 0.383 -0.124 ----- -0.085 RESID 95 (T): 4.532 ----- ----- ----- ----- -0.121 RESID 99 (R): ----- ----- 2.157 0.063 ----- ----- RESID 100 (N): 1.328 ----- ----- ----- ----- 0.152 RESID 101 (R): ----- ----- 1.071 ----- ----- ----- RESID 102 (N): -0.325 ----- -0.763 -0.337 ----- 0.120 RESID 103 (N): 1.582 ----- 0.858 0.590 ----- -0.090 RESID 104 (R): 3.856 ----- ----- ----- ----- -0.095 RESID 106 (I): ----- ----- -1.156 -1.465 ----- ----- DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 92 Average Difference: -1.497 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.520 ppm Count: 86 Average Difference: 0.994 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 2.054 ppm Count: 69 Average Difference: 1.507 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 92 Average Difference: -0.226 +/- 0.445 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 117.762 -1.458 RESID 2 (S): C 174.710 174.710 175.673 -0.963 RESID 2 (S): CA 58.908 58.908 59.862 -0.954 RESID 2 (S): H 8.003 8.003 8.476 -0.473 RESID 3 (I): N 122.062 122.062 117.915 4.147 RESID 3 (I): C 176.750 176.750 177.282 -0.532 RESID 3 (I): CA 61.786 61.786 63.280 -1.494 RESID 3 (I): H 7.957 7.957 8.137 -0.180 RESID 4 (V): N 122.674 122.674 119.141 3.533 RESID 4 (V): C 176.221 176.221 176.033 0.188 RESID 4 (V): CA 62.970 62.970 64.382 -1.412 RESID 4 (V): H 7.970 7.970 7.898 0.072 RESID 5 (S): N 117.750 117.750 111.816 5.934 RESID 5 (S): C 174.858 174.858 176.182 -1.324 RESID 5 (S): CA 58.630 58.630 58.799 -0.169 RESID 5 (S): H 8.093 8.093 7.891 0.202 RESID 6 (Q): N 121.961 121.961 123.024 -1.063 RESID 6 (Q): C 176.467 176.467 177.552 -1.085 RESID 6 (Q): CA 56.226 56.226 60.169 -3.943 RESID 6 (Q): H 8.371 8.371 8.509 -0.138 RESID 7 (T): N 115.325 115.325 113.228 2.097 RESID 7 (T): C 174.752 174.752 176.874 -2.122 RESID 7 (T): H 8.152 8.152 8.443 -0.291 RESID 8 (R): N 122.530 122.530 122.031 0.499 RESID 8 (R): C 176.200 176.200 178.136 -1.936 RESID 8 (R): CA 56.570 56.570 59.065 -2.495 RESID 8 (R): H 8.211 8.211 8.111 0.100 RESID 9 (N): N 119.600 119.600 117.382 2.218 RESID 9 (N): C 177.164 177.164 177.140 0.024 RESID 9 (N): H 8.398 8.398 8.037 0.361 RESID 10 (K): N 121.600 121.600 120.331 1.269 RESID 10 (K): C 176.845 176.845 178.912 -2.067 RESID 10 (K): CA 57.110 57.110 59.163 -2.054 RESID 10 (K): H 8.190 8.190 7.563 0.627 RESID 11 (E): N 120.700 120.700 119.188 1.512 RESID 11 (E): C 176.825 176.825 178.612 -1.787 RESID 11 (E): CA 56.690 56.690 58.918 -2.228 RESID 11 (E): H 8.323 8.323 7.672 0.651 RESID 12 (L): N 122.390 122.390 122.093 0.297 RESID 12 (L): C 177.670 177.670 178.848 -1.178 RESID 12 (L): CA 55.470 55.470 58.182 -2.712 RESID 12 (L): H 8.155 8.155 7.932 0.223 RESID 13 (L): N 122.570 122.570 116.554 6.016 RESID 13 (L): C 177.510 177.510 178.551 -1.041 RESID 13 (L): CA 55.581 55.581 58.567 -2.986 RESID 13 (L): H 8.220 8.220 8.290 -0.070 RESID 14 (D): N 120.780 120.780 120.259 0.521 RESID 14 (D): C 176.480 176.480 178.526 -2.046 RESID 14 (D): CA 54.650 54.650 57.849 -3.199 RESID 14 (D): H 8.243 8.243 7.755 0.488 RESID 15 (K): N 120.900 120.900 119.396 1.504 RESID 15 (K): C 175.580 175.580 179.069 -3.489 RESID 15 (K): H 8.052 8.052 8.083 -0.031 RESID 16 (K): N 121.980 121.980 120.203 1.777 RESID 16 (K): C 176.887 176.887 179.110 -2.223 RESID 16 (K): CA 56.334 56.334 58.636 -2.302 RESID 16 (K): H 8.243 8.243 7.860 0.383 RESID 17 (I): N 121.940 121.940 119.594 2.346 RESID 17 (I): H 8.110 8.110 8.421 -0.311 RESID 18 (R): C 176.520 176.520 177.397 -0.877 RESID 19 (S): N 117.150 117.150 113.809 3.341 RESID 19 (S): C 175.167 175.167 175.647 -0.480 RESID 19 (S): CA 58.840 58.840 61.200 -2.360 RESID 19 (S): H 8.396 8.396 7.827 0.569 RESID 20 (E): N 123.176 123.176 122.438 0.738 RESID 20 (E): C 176.921 176.921 178.916 -1.995 RESID 20 (E): CA 56.860 56.860 59.258 -2.398 RESID 20 (E): H 8.478 8.478 7.762 0.716 RESID 21 (I): N 120.550 120.550 114.383 6.167 RESID 21 (I): C 176.550 176.550 178.261 -1.711 RESID 21 (I): CA 61.630 61.630 64.674 -3.044 RESID 21 (I): H 8.080 8.080 7.432 0.648 RESID 22 (E): N 123.685 123.685 120.677 3.008 RESID 22 (E): C 176.109 176.109 178.351 -2.242 RESID 22 (E): H 8.309 8.309 7.831 0.478 RESID 23 (A): N 124.280 124.280 123.213 1.067 RESID 23 (A): C 178.474 178.474 179.685 -1.211 RESID 23 (A): CA 53.406 53.406 55.137 -1.731 RESID 23 (A): H 8.088 8.088 8.317 -0.229 RESID 24 (I): N 120.330 120.330 118.228 2.102 RESID 24 (I): C 176.309 176.309 177.520 -1.211 RESID 24 (I): CA 61.540 61.540 64.867 -3.327 RESID 24 (I): H 7.980 7.980 8.586 -0.606 RESID 25 (K): N 124.310 124.310 120.153 4.157 RESID 25 (K): C 176.365 176.365 178.513 -2.148 RESID 25 (K): CA 56.334 56.334 59.276 -2.942 RESID 25 (K): H 8.198 8.198 7.580 0.618 RESID 26 (K): N 122.518 122.518 118.451 4.067 RESID 26 (K): C 176.365 176.365 178.575 -2.210 RESID 26 (K): CA 56.175 56.175 59.035 -2.860 RESID 26 (K): H 8.125 8.125 7.235 0.890 RESID 27 (I): N 122.670 122.670 120.599 2.071 RESID 27 (I): C 176.261 176.261 178.033 -1.772 RESID 27 (I): CA 61.294 61.294 64.591 -3.297 RESID 27 (I): H 8.114 8.114 7.834 0.280 RESID 28 (I): N 125.178 125.178 119.291 5.887 RESID 28 (I): C 175.803 175.803 177.006 -1.203 RESID 28 (I): CA 61.080 61.080 63.459 -2.379 RESID 28 (I): H 8.220 8.220 7.722 0.498 RESID 29 (A): N 127.850 127.850 121.918 5.932 RESID 29 (A): C 177.627 177.627 179.679 -2.052 RESID 29 (A): CA 53.684 53.684 55.062 -1.378 RESID 29 (A): H 8.300 8.300 7.276 1.024 RESID 30 (E): N 120.000 120.000 118.708 1.292 RESID 30 (E): C 176.321 176.321 178.906 -2.585 RESID 30 (E): H 8.258 8.258 7.778 0.480 RESID 31 (F): N 119.128 119.128 117.958 1.170 RESID 31 (F): C 175.180 175.180 178.282 -3.102 RESID 31 (F): CA 57.540 57.540 59.843 -2.303 RESID 31 (F): H 8.061 8.061 7.414 0.647 RESID 32 (D): N 121.800 121.800 119.501 2.299 RESID 32 (D): C 175.894 175.894 178.733 -2.839 RESID 32 (D): CA 54.529 54.529 57.178 -2.649 RESID 32 (D): H 8.275 8.275 7.764 0.511 RESID 33 (V): N 119.648 119.648 120.523 -0.875 RESID 33 (V): C 176.268 176.268 178.291 -2.023 RESID 33 (V): CA 62.500 62.500 66.230 -3.730 RESID 33 (V): H 8.059 8.059 7.363 0.696 RESID 34 (V): N 123.882 123.882 120.028 3.854 RESID 34 (V): H 7.774 7.774 8.565 -0.791 RESID 35 (K): N 125.250 125.250 119.261 5.989 RESID 35 (K): C 176.719 176.719 177.741 -1.022 RESID 35 (K): CA 56.502 56.502 59.665 -3.163 RESID 35 (K): H 8.357 8.357 7.742 0.615 RESID 36 (E): N 121.850 121.850 116.685 5.165 RESID 36 (E): C 176.426 176.426 179.742 -3.316 RESID 36 (E): H 8.423 8.423 7.570 0.853 RESID 37 (S): N 117.100 117.100 116.543 0.557 RESID 37 (S): C 174.854 174.854 176.224 -1.370 RESID 37 (S): CA 58.850 58.850 61.543 -2.693 RESID 37 (S): H 8.362 8.362 8.251 0.111 RESID 38 (V): N 121.625 121.625 113.732 7.893 RESID 38 (V): C 176.246 176.246 176.152 0.094 RESID 38 (V): CA 63.043 63.043 60.938 2.104 RESID 38 (V): H 8.225 8.225 7.551 0.674 RESID 39 (N): N 121.150 121.150 120.874 0.276 RESID 39 (N): C 175.459 175.459 176.915 -1.456 RESID 39 (N): CA 53.568 53.568 56.693 -3.125 RESID 39 (N): H 8.366 8.366 7.820 0.546 RESID 40 (E): N 121.500 121.500 119.512 1.988 RESID 40 (E): C 175.459 175.459 178.242 -2.783 RESID 40 (E): CA 56.860 56.860 58.291 -1.431 RESID 40 (E): H 8.370 8.370 8.160 0.210 RESID 41 (L): N 121.950 121.950 120.000 1.950 RESID 41 (L): C 177.939 177.939 178.477 -0.538 RESID 41 (L): CA 56.040 56.040 57.464 -1.424 RESID 41 (L): H 8.152 8.152 8.022 0.130 RESID 42 (S): N 113.326 113.326 113.024 0.302 RESID 42 (S): C 174.660 174.660 176.126 -1.466 RESID 42 (S): CA 58.940 58.940 61.543 -2.603 RESID 42 (S): H 8.373 8.373 7.735 0.638 RESID 43 (E): N 121.521 121.521 120.824 0.697 RESID 43 (E): C 177.349 177.349 178.532 -1.183 RESID 43 (E): H 7.329 7.329 7.726 -0.397 RESID 44 (K): N 121.240 121.240 118.964 2.276 RESID 44 (K): C 177.246 177.246 177.851 -0.605 RESID 44 (K): CA 56.397 56.397 57.882 -1.485 RESID 44 (K): H 8.103 8.103 7.586 0.517 RESID 45 (A): N 119.568 119.568 121.490 -1.922 RESID 45 (A): C 177.853 177.853 178.812 -0.959 RESID 45 (A): CA 52.560 52.560 54.556 -1.996 RESID 45 (A): H 8.541 8.541 7.280 1.261 RESID 46 (K): N 115.235 115.235 117.338 -2.103 RESID 46 (K): C 177.110 177.110 178.074 -0.964 RESID 46 (K): CA 56.796 56.796 58.879 -2.083 RESID 46 (K): H 7.257 7.257 7.872 -0.615 RESID 47 (T): N 103.239 103.239 112.918 -9.679 RESID 47 (T): C 173.973 173.973 174.548 -0.575 RESID 47 (T): CA 62.740 62.740 64.019 -1.279 RESID 47 (T): H 7.381 7.381 7.643 -0.262 RESID 48 (D): N 122.976 122.976 121.218 1.758 RESID 48 (D): H 8.031 8.031 7.951 0.080 RESID 49 (P): C 178.106 178.106 178.227 -0.121 RESID 49 (P): CA 64.219 64.219 64.707 -0.488 RESID 50 (Q): N 118.351 118.351 119.078 -0.727 RESID 50 (Q): C 176.944 176.944 178.340 -1.396 RESID 50 (Q): CA 56.800 56.800 58.375 -1.575 RESID 50 (Q): H 8.304 8.304 8.065 0.239 RESID 51 (A): N 124.206 124.206 121.859 2.347 RESID 51 (A): C 178.490 178.490 179.203 -0.713 RESID 51 (A): CA 53.424 53.424 54.740 -1.316 RESID 51 (A): H 7.547 7.547 8.962 -1.415 RESID 52 (A): N 118.686 118.686 120.874 -2.188 RESID 52 (A): C 177.953 177.953 179.406 -1.453 RESID 52 (A): H 7.931 7.931 7.496 0.435 RESID 53 (E): N 120.075 120.075 118.015 2.060 RESID 53 (E): H 7.729 7.729 7.771 -0.042 RESID 55 (L): N 123.640 123.640 120.744 2.896 RESID 55 (L): C 177.587 177.587 177.979 -0.392 RESID 55 (L): CA 55.787 55.787 57.386 -1.599 RESID 55 (L): H 8.215 8.215 7.990 0.225 RESID 56 (N): N 118.520 118.520 115.232 3.288 RESID 56 (N): C 175.700 175.700 176.354 -0.654 RESID 56 (N): CA 54.132 54.132 55.329 -1.197 RESID 56 (N): H 8.250 8.250 8.019 0.231 RESID 57 (K): N 120.960 120.960 115.648 5.312 RESID 57 (K): C 176.637 176.637 176.336 0.301 RESID 57 (K): H 8.065 8.065 7.596 0.469 RESID 58 (L): N 122.610 122.610 119.029 3.581 RESID 58 (L): C 177.433 177.433 178.695 -1.262 RESID 58 (L): CA 55.120 55.120 54.575 0.545 RESID 58 (L): H 8.135 8.135 7.522 0.613 RESID 59 (I): N 122.045 122.045 121.417 0.628 RESID 59 (I): CA 61.535 61.535 65.038 -3.503 RESID 59 (I): H 8.220 8.220 8.080 0.140 RESID 60 (E): N 124.000 124.000 120.094 3.906 RESID 60 (E): C 177.007 177.007 177.713 -0.706 RESID 60 (E): CA 56.722 56.722 59.212 -2.490 RESID 60 (E): H 8.340 8.340 8.604 -0.264 RESID 61 (G): N 110.520 110.520 104.168 6.352 RESID 61 (G): C 174.002 174.002 173.943 0.059 RESID 61 (G): CA 45.405 45.405 45.266 0.139 RESID 61 (G): H 8.557 8.557 7.862 0.695 RESID 62 (Y): N 119.600 119.600 119.324 0.276 RESID 62 (Y): C 175.940 175.940 175.842 0.098 RESID 62 (Y): CA 58.108 58.108 58.907 -0.799 RESID 62 (Y): H 7.980 7.980 7.603 0.377 RESID 63 (T): N 116.304 116.304 118.859 -2.555 RESID 63 (T): C 173.796 173.796 173.700 0.096 RESID 63 (T): H 8.049 8.049 7.760 0.289 RESID 64 (Y): N 122.050 122.050 125.645 -3.595 RESID 64 (Y): C 176.290 176.290 175.170 1.120 RESID 64 (Y): CA 58.533 58.533 58.240 0.293 RESID 64 (Y): H 8.133 8.133 8.158 -0.025 RESID 65 (G): N 110.456 110.456 109.563 0.893 RESID 65 (G): C 174.340 174.340 175.385 -1.045 RESID 65 (G): CA 45.328 45.328 45.844 -0.516 RESID 65 (G): H 7.747 7.747 8.630 -0.883 RESID 66 (E): N 120.783 120.783 121.766 -0.983 RESID 66 (E): C 176.895 176.895 177.979 -1.084 RESID 66 (E): CA 56.804 56.804 58.235 -1.431 RESID 66 (E): H 8.243 8.243 9.035 -0.792 RESID 67 (E): N 121.587 121.587 119.782 1.805 RESID 67 (E): C 176.340 176.340 178.583 -2.243 RESID 67 (E): H 8.611 8.611 8.775 -0.164 RESID 68 (R): N 121.790 121.790 121.014 0.776 RESID 68 (R): C 176.350 176.350 177.747 -1.397 RESID 68 (R): H 8.267 8.267 7.659 0.608 RESID 69 (K): N 118.431 118.431 118.528 -0.097 RESID 69 (K): H 7.567 7.567 7.706 -0.139 RESID 70 (L): C 177.338 177.338 176.645 0.693 RESID 70 (L): CA 55.533 55.533 55.803 -0.270 RESID 71 (Y): N 119.504 119.504 116.503 3.001 RESID 71 (Y): H 7.997 7.997 7.320 0.677 RESID 72 (D): C 176.528 176.528 178.074 -1.546 RESID 72 (D): CA 54.693 54.693 58.362 -3.669 RESID 73 (S): N 117.000 117.000 114.058 2.942 RESID 73 (S): C 174.950 174.950 176.211 -1.261 RESID 73 (S): CA 58.997 58.997 61.029 -2.031 RESID 73 (S): H 8.282 8.282 8.372 -0.090 RESID 74 (A): N 125.422 125.422 125.790 -0.368 RESID 74 (A): C 178.389 178.389 179.670 -1.281 RESID 74 (A): CA 53.433 53.433 54.778 -1.345 RESID 74 (A): H 8.339 8.339 7.900 0.439 RESID 75 (L): N 120.019 120.019 118.549 1.470 RESID 75 (L): C 177.954 177.954 179.172 -1.218 RESID 75 (L): CA 55.780 55.780 57.383 -1.603 RESID 75 (L): H 7.948 7.948 7.722 0.226 RESID 76 (S): N 113.321 113.321 115.334 -2.013 RESID 76 (S): C 174.784 174.784 176.924 -2.140 RESID 76 (S): CA 59.173 59.173 61.965 -2.792 RESID 76 (S): H 7.951 7.951 7.862 0.089 RESID 77 (K): N 122.710 122.710 121.541 1.169 RESID 77 (K): C 176.734 176.734 179.139 -2.405 RESID 77 (K): CA 58.390 58.390 59.259 -0.869 RESID 77 (K): H 8.170 8.170 7.698 0.472 RESID 78 (I): N 121.521 121.521 119.091 2.430 RESID 78 (I): C 176.512 176.512 177.916 -1.404 RESID 78 (I): H 8.160 8.160 7.580 0.580 RESID 79 (E): N 123.840 123.840 121.168 2.672 RESID 79 (E): CA 55.478 55.478 59.813 -4.335 RESID 79 (E): H 8.360 8.360 8.002 0.358 RESID 80 (K): N 122.143 122.143 119.564 2.579 RESID 80 (K): C 176.937 176.937 179.086 -2.149 RESID 80 (K): CA 56.500 56.500 59.304 -2.804 RESID 80 (K): H 8.231 8.231 7.739 0.492 RESID 81 (L): N 122.095 122.095 120.982 1.113 RESID 81 (L): C 177.531 177.531 178.751 -1.220 RESID 81 (L): H 8.050 8.050 7.473 0.577 RESID 82 (I): N 120.609 120.609 119.277 1.332 RESID 82 (I): CA 61.360 61.360 65.673 -4.313 RESID 82 (I): H 8.000 8.000 7.413 0.587 RESID 83 (E): N 124.611 124.611 120.589 4.022 RESID 83 (E): C 177.298 177.298 178.576 -1.278 RESID 83 (E): H 8.380 8.380 8.044 0.336 RESID 84 (T): N 115.107 115.107 114.093 1.014 RESID 84 (T): C 174.400 174.400 175.666 -1.266 RESID 84 (T): CA 62.659 62.659 65.676 -3.017 RESID 84 (T): H 8.064 8.064 7.926 0.138 RESID 85 (L): N 124.150 124.150 120.274 3.876 RESID 85 (L): C 177.120 177.120 177.257 -0.137 RESID 85 (L): CA 55.020 55.020 56.061 -1.041 RESID 85 (L): H 8.238 8.238 7.737 0.501 RESID 86 (S): N 114.913 114.913 115.112 -0.199 RESID 86 (S): H 7.678 7.678 7.494 0.184 RESID 87 (P): CA 63.550 63.550 63.757 -0.207 RESID 88 (A): N 123.767 123.767 120.596 3.171 RESID 88 (A): C 178.131 178.131 176.903 1.228 RESID 88 (A): CA 52.878 52.878 52.644 0.234 RESID 88 (A): H 8.342 8.342 7.838 0.504 RESID 89 (R): N 119.159 119.159 120.778 -1.619 RESID 89 (R): C 176.620 176.620 176.378 0.242 RESID 89 (R): H 8.133 8.133 8.535 -0.402 RESID 90 (S): N 116.910 116.910 120.753 -3.843 RESID 90 (S): C 174.887 174.887 174.072 0.815 RESID 90 (S): H 8.322 8.322 8.768 -0.446 RESID 91 (K): N 123.457 123.457 122.251 1.206 RESID 91 (K): C 176.970 176.970 174.804 2.166 RESID 91 (K): H 8.396 8.396 7.921 0.475 RESID 92 (S): N 116.692 116.692 116.574 0.118 RESID 92 (S): C 174.573 174.573 174.763 -0.190 RESID 92 (S): CA 58.600 58.600 57.870 0.730 RESID 92 (S): H 8.297 8.297 8.483 -0.186 RESID 93 (Q): N 121.916 121.916 124.537 -2.621 RESID 93 (Q): C 175.971 175.971 176.291 -0.320 RESID 93 (Q): H 8.325 8.325 8.614 -0.289 RESID 94 (S): N 117.385 117.385 119.065 -1.680 RESID 94 (S): C 173.940 173.940 173.998 -0.058 RESID 94 (S): CA 58.520 58.520 59.218 -0.698 RESID 94 (S): H 8.352 8.352 8.872 -0.520 RESID 95 (T): N 120.756 120.756 115.440 5.316 RESID 95 (T): H 7.805 7.805 7.876 -0.071 RESID 99 (R): C 176.250 176.250 175.903 0.347 RESID 99 (R): CA 56.157 56.157 56.163 -0.006 RESID 100 (N): N 118.482 118.482 118.749 -0.267 RESID 100 (N): H 8.272 8.272 8.776 -0.504 RESID 101 (R): C 176.280 176.280 176.968 -0.688 RESID 102 (N): N 118.688 118.688 121.065 -2.377 RESID 102 (N): C 174.996 174.996 175.179 -0.183 RESID 102 (N): CA 53.609 53.609 54.697 -1.088 RESID 102 (N): H 8.424 8.424 8.682 -0.258 RESID 103 (N): N 118.865 118.865 117.304 1.561 RESID 103 (N): C 175.040 175.040 174.396 0.644 RESID 103 (N): CA 53.812 53.812 53.321 0.491 RESID 103 (N): H 8.282 8.282 8.473 -0.191 RESID 104 (R): N 120.875 120.875 117.121 3.754 RESID 104 (R): H 8.140 8.140 8.239 -0.099 RESID 106 (I): C 175.408 175.408 175.197 0.211 RESID 106 (I): CA 61.395 61.395 62.099 -0.704 N HA C CA CB H RESID 3 (I): 4.147 ----- -0.532 -1.494 ----- -0.180 RESID 4 (V): 3.533 ----- 0.188 -1.412 ----- 0.072 RESID 5 (S): 5.934 ----- -1.324 -0.169 ----- 0.202 RESID 6 (Q): -1.063 ----- -1.085 -3.943 ----- -0.138 RESID 7 (T): 2.097 ----- -2.122 ----- ----- -0.291 RESID 8 (R): 0.499 ----- -1.936 -2.495 ----- 0.100 RESID 9 (N): 2.218 ----- 0.024 ----- ----- 0.361 RESID 10 (K): 1.269 ----- -2.067 -2.054 ----- 0.627 RESID 11 (E): 1.512 ----- -1.787 -2.228 ----- 0.651 RESID 12 (L): 0.297 ----- -1.178 -2.712 ----- 0.223 RESID 13 (L): 6.016 ----- -1.041 -2.986 ----- -0.070 RESID 14 (D): 0.521 ----- -2.046 -3.199 ----- 0.488 RESID 15 (K): 1.504 ----- -3.489 ----- ----- -0.031 RESID 16 (K): 1.777 ----- -2.223 -2.302 ----- 0.383 RESID 17 (I): 2.346 ----- ----- ----- ----- -0.311 RESID 18 (R): ----- ----- -0.877 ----- ----- ----- RESID 19 (S): 3.341 ----- -0.480 -2.360 ----- 0.569 RESID 20 (E): 0.738 ----- -1.995 -2.398 ----- 0.716 RESID 21 (I): 6.167 ----- -1.711 -3.044 ----- 0.648 RESID 22 (E): 3.008 ----- -2.242 ----- ----- 0.478 RESID 23 (A): 1.067 ----- -1.211 -1.731 ----- -0.229 RESID 24 (I): 2.102 ----- -1.211 -3.327 ----- -0.606 RESID 25 (K): 4.157 ----- -2.148 -2.942 ----- 0.618 RESID 26 (K): 4.067 ----- -2.210 -2.860 ----- 0.890 RESID 27 (I): 2.071 ----- -1.772 -3.297 ----- 0.280 RESID 28 (I): 5.887 ----- -1.203 -2.379 ----- 0.498 RESID 29 (A): 5.932 ----- -2.052 -1.378 ----- 1.024 RESID 30 (E): 1.292 ----- -2.585 ----- ----- 0.480 RESID 31 (F): 1.170 ----- -3.102 -2.303 ----- 0.647 RESID 32 (D): 2.299 ----- -2.839 -2.649 ----- 0.511 RESID 33 (V): -0.875 ----- -2.023 -3.730 ----- 0.696 RESID 34 (V): 3.854 ----- ----- ----- ----- -0.791 RESID 35 (K): 5.989 ----- -1.022 -3.163 ----- 0.615 RESID 36 (E): 5.165 ----- -3.316 ----- ----- 0.853 RESID 37 (S): 0.557 ----- -1.370 -2.693 ----- 0.111 RESID 38 (V): 7.893 ----- 0.094 2.104 ----- 0.674 RESID 39 (N): 0.276 ----- -1.456 -3.125 ----- 0.546 RESID 40 (E): 1.988 ----- -2.783 -1.431 ----- 0.210 RESID 41 (L): 1.950 ----- -0.538 -1.424 ----- 0.130 RESID 42 (S): 0.302 ----- -1.466 -2.603 ----- 0.638 RESID 43 (E): 0.697 ----- -1.183 ----- ----- -0.397 RESID 44 (K): 2.276 ----- -0.605 -1.485 ----- 0.517 RESID 45 (A): -1.922 ----- -0.959 -1.996 ----- 1.261 RESID 46 (K): -2.103 ----- -0.964 -2.083 ----- -0.615 RESID 47 (T): -9.679 ----- -0.575 -1.279 ----- -0.262 RESID 48 (D): 1.758 ----- ----- ----- ----- 0.080 RESID 49 (P): ----- ----- -0.121 -0.488 ----- ----- RESID 50 (Q): -0.727 ----- -1.396 -1.575 ----- 0.239 RESID 51 (A): 2.347 ----- -0.713 -1.316 ----- -1.415 RESID 52 (A): -2.188 ----- -1.453 ----- ----- 0.435 RESID 53 (E): 2.060 ----- ----- ----- ----- -0.042 RESID 55 (L): 2.896 ----- -0.392 -1.599 ----- 0.225 RESID 56 (N): 3.288 ----- -0.654 -1.197 ----- 0.231 RESID 57 (K): 5.312 ----- 0.301 ----- ----- 0.469 RESID 58 (L): 3.581 ----- -1.262 0.545 ----- 0.613 RESID 59 (I): 0.628 ----- ----- -3.503 ----- 0.140 RESID 60 (E): 3.906 ----- -0.706 -2.490 ----- -0.264 RESID 61 (G): 6.352 ----- 0.059 0.139 ----- 0.695 RESID 62 (Y): 0.276 ----- 0.098 -0.799 ----- 0.377 RESID 63 (T): -2.555 ----- 0.096 ----- ----- 0.289 RESID 64 (Y): -3.595 ----- 1.120 0.293 ----- -0.025 RESID 65 (G): 0.893 ----- -1.045 -0.516 ----- -0.883 RESID 66 (E): -0.983 ----- -1.084 -1.431 ----- -0.792 RESID 67 (E): 1.805 ----- -2.243 ----- ----- -0.164 RESID 68 (R): 0.776 ----- -1.397 ----- ----- 0.608 RESID 69 (K): -0.097 ----- ----- ----- ----- -0.139 RESID 70 (L): ----- ----- 0.693 -0.270 ----- ----- RESID 71 (Y): 3.001 ----- ----- ----- ----- 0.677 RESID 72 (D): ----- ----- -1.546 -3.669 ----- ----- RESID 73 (S): 2.942 ----- -1.261 -2.031 ----- -0.090 RESID 74 (A): -0.368 ----- -1.281 -1.345 ----- 0.439 RESID 75 (L): 1.470 ----- -1.218 -1.603 ----- 0.226 RESID 76 (S): -2.013 ----- -2.140 -2.792 ----- 0.089 RESID 77 (K): 1.169 ----- -2.405 -0.869 ----- 0.472 RESID 78 (I): 2.430 ----- -1.404 ----- ----- 0.580 RESID 79 (E): 2.672 ----- ----- -4.335 ----- 0.358 RESID 80 (K): 2.579 ----- -2.149 -2.804 ----- 0.492 RESID 81 (L): 1.113 ----- -1.220 ----- ----- 0.577 RESID 82 (I): 1.332 ----- ----- -4.313 ----- 0.587 RESID 83 (E): 4.022 ----- -1.278 ----- ----- 0.336 RESID 84 (T): 1.014 ----- -1.266 -3.017 ----- 0.138 RESID 85 (L): 3.876 ----- -0.137 -1.041 ----- 0.501 RESID 86 (S): -0.199 ----- ----- ----- ----- 0.184 RESID 87 (P): ----- ----- ----- -0.207 ----- ----- RESID 88 (A): 3.171 ----- 1.228 0.234 ----- 0.504 RESID 89 (R): -1.619 ----- 0.242 ----- ----- -0.402 RESID 90 (S): -3.843 ----- 0.815 ----- ----- -0.446 RESID 91 (K): 1.206 ----- 2.166 ----- ----- 0.475 RESID 92 (S): 0.118 ----- -0.190 0.730 ----- -0.186 RESID 93 (Q): -2.621 ----- -0.320 ----- ----- -0.289 RESID 94 (S): -1.680 ----- -0.058 -0.698 ----- -0.520 RESID 95 (T): 5.316 ----- ----- ----- ----- -0.071 RESID 99 (R): ----- ----- 0.347 -0.006 ----- ----- RESID 100 (N): -0.267 ----- ----- ----- ----- -0.504 RESID 101 (R): ----- ----- -0.688 ----- ----- ----- RESID 102 (N): -2.377 ----- -0.183 -1.088 ----- -0.258 RESID 103 (N): 1.561 ----- 0.644 0.491 ----- -0.191 RESID 104 (R): 3.754 ----- ----- ----- ----- -0.099 RESID 106 (I): ----- ----- 0.211 -0.704 ----- ----- DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 92 Average Difference: -1.569 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.493 ppm Count: 86 Average Difference: 1.053 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 2.213 ppm Count: 69 Average Difference: 1.780 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 92 Average Difference: -0.180 +/- 0.470 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 117.236 -0.932 RESID 2 (S): C 174.710 174.710 173.074 1.636 RESID 2 (S): CA 58.908 58.908 58.051 0.857 RESID 2 (S): H 8.003 8.003 8.471 -0.468 RESID 3 (I): N 122.062 122.062 122.974 -0.912 RESID 3 (I): C 176.750 176.750 175.821 0.929 RESID 3 (I): CA 61.786 61.786 62.627 -0.841 RESID 3 (I): H 7.957 7.957 8.627 -0.670 RESID 4 (V): N 122.674 122.674 122.530 0.144 RESID 4 (V): C 176.221 176.221 176.811 -0.590 RESID 4 (V): CA 62.970 62.970 64.171 -1.201 RESID 4 (V): H 7.970 7.970 8.207 -0.237 RESID 5 (S): N 117.750 117.750 113.889 3.861 RESID 5 (S): C 174.858 174.858 175.248 -0.390 RESID 5 (S): CA 58.630 58.630 60.129 -1.499 RESID 5 (S): H 8.093 8.093 7.927 0.166 RESID 6 (Q): N 121.961 121.961 121.402 0.559 RESID 6 (Q): C 176.467 176.467 175.084 1.383 RESID 6 (Q): CA 56.226 56.226 55.446 0.780 RESID 6 (Q): H 8.371 8.371 7.851 0.520 RESID 7 (T): N 115.325 115.325 112.537 2.788 RESID 7 (T): C 174.752 174.752 175.576 -0.824 RESID 7 (T): H 8.152 8.152 8.143 0.009 RESID 8 (R): N 122.530 122.530 122.376 0.154 RESID 8 (R): C 176.200 176.200 177.907 -1.707 RESID 8 (R): CA 56.570 56.570 58.911 -2.341 RESID 8 (R): H 8.211 8.211 8.651 -0.440 RESID 9 (N): N 119.600 119.600 118.114 1.486 RESID 9 (N): C 177.164 177.164 176.583 0.581 RESID 9 (N): H 8.398 8.398 8.565 -0.167 RESID 10 (K): N 121.600 121.600 119.449 2.151 RESID 10 (K): C 176.845 176.845 178.544 -1.699 RESID 10 (K): CA 57.110 57.110 59.142 -2.032 RESID 10 (K): H 8.190 8.190 8.280 -0.090 RESID 11 (E): N 120.700 120.700 119.054 1.646 RESID 11 (E): C 176.825 176.825 178.496 -1.671 RESID 11 (E): CA 56.690 56.690 58.901 -2.211 RESID 11 (E): H 8.323 8.323 7.341 0.982 RESID 12 (L): N 122.390 122.390 121.978 0.412 RESID 12 (L): C 177.670 177.670 178.872 -1.202 RESID 12 (L): CA 55.470 55.470 58.317 -2.847 RESID 12 (L): H 8.155 8.155 8.370 -0.215 RESID 13 (L): N 122.570 122.570 116.295 6.275 RESID 13 (L): C 177.510 177.510 178.426 -0.916 RESID 13 (L): CA 55.581 55.581 58.577 -2.996 RESID 13 (L): H 8.220 8.220 7.892 0.328 RESID 14 (D): N 120.780 120.780 120.288 0.492 RESID 14 (D): C 176.480 176.480 178.265 -1.785 RESID 14 (D): CA 54.650 54.650 57.731 -3.081 RESID 14 (D): H 8.243 8.243 7.605 0.638 RESID 15 (K): N 120.900 120.900 120.425 0.475 RESID 15 (K): C 175.580 175.580 178.939 -3.359 RESID 15 (K): H 8.052 8.052 8.352 -0.300 RESID 16 (K): N 121.980 121.980 119.058 2.922 RESID 16 (K): C 176.887 176.887 179.036 -2.149 RESID 16 (K): CA 56.334 56.334 58.822 -2.488 RESID 16 (K): H 8.243 8.243 7.924 0.319 RESID 17 (I): N 121.940 121.940 120.004 1.936 RESID 17 (I): H 8.110 8.110 8.040 0.070 RESID 18 (R): C 176.520 176.520 177.966 -1.446 RESID 19 (S): N 117.150 117.150 114.178 2.972 RESID 19 (S): C 175.167 175.167 176.031 -0.864 RESID 19 (S): CA 58.840 58.840 61.263 -2.423 RESID 19 (S): H 8.396 8.396 7.788 0.608 RESID 20 (E): N 123.176 123.176 122.238 0.938 RESID 20 (E): C 176.921 176.921 179.021 -2.100 RESID 20 (E): CA 56.860 56.860 59.346 -2.486 RESID 20 (E): H 8.478 8.478 8.362 0.116 RESID 21 (I): N 120.550 120.550 113.551 6.999 RESID 21 (I): C 176.550 176.550 177.887 -1.337 RESID 21 (I): CA 61.630 61.630 64.281 -2.651 RESID 21 (I): H 8.080 8.080 7.448 0.632 RESID 22 (E): N 123.685 123.685 121.206 2.479 RESID 22 (E): C 176.109 176.109 178.478 -2.369 RESID 22 (E): H 8.309 8.309 7.378 0.931 RESID 23 (A): N 124.280 124.280 122.730 1.550 RESID 23 (A): C 178.474 178.474 179.732 -1.258 RESID 23 (A): CA 53.406 53.406 55.185 -1.779 RESID 23 (A): H 8.088 8.088 7.940 0.148 RESID 24 (I): N 120.330 120.330 118.003 2.327 RESID 24 (I): C 176.309 176.309 177.744 -1.435 RESID 24 (I): CA 61.540 61.540 64.798 -3.258 RESID 24 (I): H 7.980 7.980 7.694 0.286 RESID 25 (K): N 124.310 124.310 120.241 4.069 RESID 25 (K): C 176.365 176.365 178.807 -2.442 RESID 25 (K): CA 56.334 56.334 59.008 -2.674 RESID 25 (K): H 8.198 8.198 7.682 0.516 RESID 26 (K): N 122.518 122.518 119.246 3.272 RESID 26 (K): C 176.365 176.365 178.549 -2.184 RESID 26 (K): CA 56.175 56.175 58.542 -2.367 RESID 26 (K): H 8.125 8.125 7.589 0.536 RESID 27 (I): N 122.670 122.670 120.424 2.246 RESID 27 (I): C 176.261 176.261 178.234 -1.973 RESID 27 (I): CA 61.294 61.294 64.510 -3.216 RESID 27 (I): H 8.114 8.114 7.807 0.307 RESID 28 (I): N 125.178 125.178 119.858 5.320 RESID 28 (I): C 175.803 175.803 177.079 -1.276 RESID 28 (I): CA 61.080 61.080 63.983 -2.903 RESID 28 (I): H 8.220 8.220 7.708 0.512 RESID 29 (A): N 127.850 127.850 121.279 6.571 RESID 29 (A): C 177.627 177.627 179.744 -2.117 RESID 29 (A): CA 53.684 53.684 54.981 -1.298 RESID 29 (A): H 8.300 8.300 7.195 1.105 RESID 30 (E): N 120.000 120.000 119.424 0.576 RESID 30 (E): C 176.321 176.321 178.998 -2.677 RESID 30 (E): H 8.258 8.258 8.178 0.080 RESID 31 (F): N 119.128 119.128 118.066 1.062 RESID 31 (F): C 175.180 175.180 178.176 -2.996 RESID 31 (F): CA 57.540 57.540 61.352 -3.812 RESID 31 (F): H 8.061 8.061 7.691 0.370 RESID 32 (D): N 121.800 121.800 118.882 2.918 RESID 32 (D): C 175.894 175.894 178.495 -2.601 RESID 32 (D): CA 54.529 54.529 57.388 -2.859 RESID 32 (D): H 8.275 8.275 7.800 0.475 RESID 33 (V): N 119.648 119.648 120.186 -0.538 RESID 33 (V): C 176.268 176.268 178.295 -2.027 RESID 33 (V): CA 62.500 62.500 66.328 -3.828 RESID 33 (V): H 8.059 8.059 7.697 0.362 RESID 34 (V): N 123.882 123.882 119.842 4.040 RESID 34 (V): H 7.774 7.774 8.214 -0.440 RESID 35 (K): N 125.250 125.250 119.884 5.366 RESID 35 (K): C 176.719 176.719 178.303 -1.584 RESID 35 (K): CA 56.502 56.502 59.936 -3.434 RESID 35 (K): H 8.357 8.357 7.853 0.504 RESID 36 (E): N 121.850 121.850 117.649 4.201 RESID 36 (E): C 176.426 176.426 179.581 -3.155 RESID 36 (E): H 8.423 8.423 7.869 0.554 RESID 37 (S): N 117.100 117.100 116.201 0.899 RESID 37 (S): C 174.854 174.854 176.716 -1.862 RESID 37 (S): CA 58.850 58.850 61.749 -2.899 RESID 37 (S): H 8.362 8.362 8.226 0.136 RESID 38 (V): N 121.625 121.625 121.537 0.088 RESID 38 (V): C 176.246 176.246 174.926 1.320 RESID 38 (V): CA 63.043 63.043 62.014 1.029 RESID 38 (V): H 8.225 8.225 8.037 0.188 RESID 39 (N): N 121.150 121.150 119.851 1.299 RESID 39 (N): C 175.459 175.459 175.872 -0.413 RESID 39 (N): CA 53.568 53.568 54.258 -0.690 RESID 39 (N): H 8.366 8.366 7.895 0.471 RESID 40 (E): N 121.500 121.500 118.747 2.753 RESID 40 (E): C 175.459 175.459 174.894 0.565 RESID 40 (E): CA 56.860 56.860 56.008 0.852 RESID 40 (E): H 8.370 8.370 8.250 0.120 RESID 41 (L): N 121.950 121.950 122.968 -1.018 RESID 41 (L): C 177.939 177.939 177.463 0.476 RESID 41 (L): CA 56.040 56.040 55.543 0.497 RESID 41 (L): H 8.152 8.152 8.449 -0.297 RESID 42 (S): N 113.326 113.326 116.623 -3.297 RESID 42 (S): C 174.660 174.660 176.138 -1.478 RESID 42 (S): CA 58.940 58.940 62.044 -3.104 RESID 42 (S): H 8.373 8.373 8.431 -0.058 RESID 43 (E): N 121.521 121.521 120.483 1.038 RESID 43 (E): C 177.349 177.349 178.983 -1.634 RESID 43 (E): H 7.329 7.329 8.267 -0.938 RESID 44 (K): N 121.240 121.240 120.242 0.998 RESID 44 (K): C 177.246 177.246 177.902 -0.656 RESID 44 (K): CA 56.397 56.397 58.189 -1.792 RESID 44 (K): H 8.103 8.103 7.619 0.484 RESID 45 (A): N 119.568 119.568 120.534 -0.966 RESID 45 (A): C 177.853 177.853 178.741 -0.888 RESID 45 (A): CA 52.560 52.560 54.044 -1.484 RESID 45 (A): H 8.541 8.541 7.493 1.048 RESID 46 (K): N 115.235 115.235 118.311 -3.076 RESID 46 (K): C 177.110 177.110 178.147 -1.037 RESID 46 (K): CA 56.796 56.796 58.734 -1.938 RESID 46 (K): H 7.257 7.257 7.633 -0.376 RESID 47 (T): N 103.239 103.239 110.547 -7.308 RESID 47 (T): C 173.973 173.973 174.660 -0.687 RESID 47 (T): CA 62.740 62.740 63.131 -0.391 RESID 47 (T): H 7.381 7.381 7.623 -0.242 RESID 48 (D): N 122.976 122.976 122.996 -0.020 RESID 48 (D): H 8.031 8.031 8.106 -0.075 RESID 49 (P): C 178.106 178.106 178.532 -0.426 RESID 49 (P): CA 64.219 64.219 64.660 -0.441 RESID 50 (Q): N 118.351 118.351 118.615 -0.264 RESID 50 (Q): C 176.944 176.944 178.531 -1.587 RESID 50 (Q): CA 56.800 56.800 58.375 -1.575 RESID 50 (Q): H 8.304 8.304 8.257 0.047 RESID 51 (A): N 124.206 124.206 122.802 1.404 RESID 51 (A): C 178.490 178.490 179.042 -0.552 RESID 51 (A): CA 53.424 53.424 54.791 -1.367 RESID 51 (A): H 7.547 7.547 7.968 -0.421 RESID 52 (A): N 118.686 118.686 120.452 -1.766 RESID 52 (A): C 177.953 177.953 179.148 -1.195 RESID 52 (A): H 7.931 7.931 7.729 0.202 RESID 53 (E): N 120.075 120.075 116.855 3.220 RESID 53 (E): H 7.729 7.729 7.791 -0.062 RESID 55 (L): N 123.640 123.640 120.881 2.759 RESID 55 (L): C 177.587 177.587 178.625 -1.038 RESID 55 (L): CA 55.787 55.787 56.932 -1.145 RESID 55 (L): H 8.215 8.215 8.136 0.079 RESID 56 (N): N 118.520 118.520 117.989 0.531 RESID 56 (N): C 175.700 175.700 176.389 -0.689 RESID 56 (N): CA 54.132 54.132 55.436 -1.304 RESID 56 (N): H 8.250 8.250 7.820 0.430 RESID 57 (K): N 120.960 120.960 116.731 4.229 RESID 57 (K): C 176.637 176.637 177.534 -0.897 RESID 57 (K): H 8.065 8.065 7.617 0.448 RESID 58 (L): N 122.610 122.610 121.194 1.416 RESID 58 (L): C 177.433 177.433 178.292 -0.859 RESID 58 (L): CA 55.120 55.120 55.719 -0.599 RESID 58 (L): H 8.135 8.135 7.662 0.473 RESID 59 (I): N 122.045 122.045 121.758 0.287 RESID 59 (I): CA 61.535 61.535 65.015 -3.480 RESID 59 (I): H 8.220 8.220 7.659 0.561 RESID 60 (E): N 124.000 124.000 119.441 4.559 RESID 60 (E): C 177.007 177.007 178.288 -1.281 RESID 60 (E): CA 56.722 56.722 58.254 -1.532 RESID 60 (E): H 8.340 8.340 8.141 0.199 RESID 61 (G): N 110.520 110.520 106.883 3.637 RESID 61 (G): C 174.002 174.002 175.009 -1.007 RESID 61 (G): CA 45.405 45.405 46.304 -0.900 RESID 61 (G): H 8.557 8.557 7.692 0.865 RESID 62 (Y): N 119.600 119.600 117.379 2.221 RESID 62 (Y): C 175.940 175.940 177.101 -1.161 RESID 62 (Y): CA 58.108 58.108 58.875 -0.767 RESID 62 (Y): H 7.980 7.980 7.092 0.888 RESID 63 (T): N 116.304 116.304 115.379 0.925 RESID 63 (T): C 173.796 173.796 175.214 -1.418 RESID 63 (T): H 8.049 8.049 7.026 1.023 RESID 64 (Y): N 122.050 122.050 122.205 -0.155 RESID 64 (Y): C 176.290 176.290 175.942 0.348 RESID 64 (Y): CA 58.533 58.533 57.031 1.502 RESID 64 (Y): H 8.133 8.133 7.328 0.805 RESID 65 (G): N 110.456 110.456 111.174 -0.718 RESID 65 (G): C 174.340 174.340 174.508 -0.168 RESID 65 (G): CA 45.328 45.328 45.888 -0.560 RESID 65 (G): H 7.747 7.747 8.098 -0.351 RESID 66 (E): N 120.783 120.783 120.682 0.101 RESID 66 (E): C 176.895 176.895 177.794 -0.899 RESID 66 (E): CA 56.804 56.804 57.385 -0.581 RESID 66 (E): H 8.243 8.243 8.515 -0.272 RESID 67 (E): N 121.587 121.587 119.871 1.716 RESID 67 (E): C 176.340 176.340 178.169 -1.829 RESID 67 (E): H 8.611 8.611 8.816 -0.205 RESID 68 (R): N 121.790 121.790 119.415 2.375 RESID 68 (R): C 176.350 176.350 178.004 -1.654 RESID 68 (R): H 8.267 8.267 8.531 -0.264 RESID 69 (K): N 118.431 118.431 120.363 -1.932 RESID 69 (K): H 7.567 7.567 7.655 -0.088 RESID 70 (L): C 177.338 177.338 178.140 -0.802 RESID 70 (L): CA 55.533 55.533 56.312 -0.779 RESID 71 (Y): N 119.504 119.504 115.734 3.770 RESID 71 (Y): H 7.997 7.997 7.293 0.704 RESID 72 (D): C 176.528 176.528 178.177 -1.649 RESID 72 (D): CA 54.693 54.693 57.289 -2.596 RESID 73 (S): N 117.000 117.000 115.540 1.460 RESID 73 (S): C 174.950 174.950 176.251 -1.301 RESID 73 (S): CA 58.997 58.997 61.266 -2.269 RESID 73 (S): H 8.282 8.282 7.677 0.605 RESID 74 (A): N 125.422 125.422 124.861 0.561 RESID 74 (A): C 178.389 178.389 179.542 -1.153 RESID 74 (A): CA 53.433 53.433 55.048 -1.615 RESID 74 (A): H 8.339 8.339 7.672 0.667 RESID 75 (L): N 120.019 120.019 118.409 1.610 RESID 75 (L): C 177.954 177.954 178.971 -1.017 RESID 75 (L): CA 55.780 55.780 57.303 -1.523 RESID 75 (L): H 7.948 7.948 7.695 0.253 RESID 76 (S): N 113.321 113.321 115.122 -1.801 RESID 76 (S): C 174.784 174.784 176.673 -1.889 RESID 76 (S): CA 59.173 59.173 61.615 -2.442 RESID 76 (S): H 7.951 7.951 7.697 0.254 RESID 77 (K): N 122.710 122.710 121.529 1.181 RESID 77 (K): C 176.734 176.734 178.604 -1.870 RESID 77 (K): CA 58.390 58.390 59.553 -1.163 RESID 77 (K): H 8.170 8.170 7.642 0.528 RESID 78 (I): N 121.521 121.521 118.222 3.299 RESID 78 (I): C 176.512 176.512 178.328 -1.816 RESID 78 (I): H 8.160 8.160 7.204 0.956 RESID 79 (E): N 123.840 123.840 120.845 2.995 RESID 79 (E): CA 55.478 55.478 59.548 -4.070 RESID 79 (E): H 8.360 8.360 7.834 0.526 RESID 80 (K): N 122.143 122.143 119.553 2.590 RESID 80 (K): C 176.937 176.937 179.059 -2.122 RESID 80 (K): CA 56.500 56.500 59.242 -2.742 RESID 80 (K): H 8.231 8.231 7.516 0.715 RESID 81 (L): N 122.095 122.095 121.613 0.482 RESID 81 (L): C 177.531 177.531 178.697 -1.166 RESID 81 (L): H 8.050 8.050 7.428 0.622 RESID 82 (I): N 120.609 120.609 118.228 2.381 RESID 82 (I): CA 61.360 61.360 65.235 -3.875 RESID 82 (I): H 8.000 8.000 7.585 0.415 RESID 83 (E): N 124.611 124.611 120.638 3.973 RESID 83 (E): C 177.298 177.298 179.441 -2.143 RESID 83 (E): H 8.380 8.380 7.992 0.388 RESID 84 (T): N 115.107 115.107 114.921 0.186 RESID 84 (T): C 174.400 174.400 175.117 -0.717 RESID 84 (T): CA 62.659 62.659 65.330 -2.671 RESID 84 (T): H 8.064 8.064 8.064 0.000 RESID 85 (L): N 124.150 124.150 120.415 3.735 RESID 85 (L): C 177.120 177.120 176.229 0.891 RESID 85 (L): CA 55.020 55.020 54.433 0.587 RESID 85 (L): H 8.238 8.238 7.108 1.130 RESID 86 (S): N 114.913 114.913 116.487 -1.574 RESID 86 (S): H 7.678 7.678 7.508 0.170 RESID 87 (P): CA 63.550 63.550 64.084 -0.534 RESID 88 (A): N 123.767 123.767 119.807 3.960 RESID 88 (A): C 178.131 178.131 177.020 1.111 RESID 88 (A): CA 52.878 52.878 53.413 -0.536 RESID 88 (A): H 8.342 8.342 8.516 -0.174 RESID 89 (R): N 119.159 119.159 120.567 -1.408 RESID 89 (R): C 176.620 176.620 175.637 0.983 RESID 89 (R): H 8.133 8.133 8.066 0.067 RESID 90 (S): N 116.910 116.910 119.736 -2.826 RESID 90 (S): C 174.887 174.887 174.040 0.847 RESID 90 (S): H 8.322 8.322 8.603 -0.281 RESID 91 (K): N 123.457 123.457 127.174 -3.717 RESID 91 (K): C 176.970 176.970 176.231 0.739 RESID 91 (K): H 8.396 8.396 8.430 -0.034 RESID 92 (S): N 116.692 116.692 122.129 -5.437 RESID 92 (S): C 174.573 174.573 174.436 0.137 RESID 92 (S): CA 58.600 58.600 57.809 0.791 RESID 92 (S): H 8.297 8.297 8.565 -0.268 RESID 93 (Q): N 121.916 121.916 123.199 -1.283 RESID 93 (Q): C 175.971 175.971 175.655 0.316 RESID 93 (Q): H 8.325 8.325 8.433 -0.108 RESID 94 (S): N 117.385 117.385 115.901 1.484 RESID 94 (S): C 173.940 173.940 173.646 0.294 RESID 94 (S): CA 58.520 58.520 58.692 -0.172 RESID 94 (S): H 8.352 8.352 8.760 -0.408 RESID 95 (T): N 120.756 120.756 115.057 5.699 RESID 95 (T): H 7.805 7.805 8.196 -0.391 RESID 99 (R): C 176.250 176.250 175.762 0.488 RESID 99 (R): CA 56.157 56.157 56.600 -0.443 RESID 100 (N): N 118.482 118.482 120.573 -2.091 RESID 100 (N): H 8.272 8.272 8.658 -0.386 RESID 101 (R): C 176.280 176.280 176.144 0.136 RESID 102 (N): N 118.688 118.688 122.721 -4.033 RESID 102 (N): C 174.996 174.996 175.085 -0.089 RESID 102 (N): CA 53.609 53.609 54.081 -0.472 RESID 102 (N): H 8.424 8.424 8.654 -0.230 RESID 103 (N): N 118.865 118.865 117.076 1.789 RESID 103 (N): C 175.040 175.040 173.810 1.230 RESID 103 (N): CA 53.812 53.812 53.676 0.136 RESID 103 (N): H 8.282 8.282 8.565 -0.283 RESID 104 (R): N 120.875 120.875 113.980 6.895 RESID 104 (R): H 8.140 8.140 8.503 -0.363 RESID 106 (I): C 175.408 175.408 175.092 0.316 RESID 106 (I): CA 61.395 61.395 61.629 -0.234 N HA C CA CB H RESID 3 (I): -0.912 ----- 0.929 -0.841 ----- -0.670 RESID 4 (V): 0.144 ----- -0.590 -1.201 ----- -0.237 RESID 5 (S): 3.861 ----- -0.390 -1.499 ----- 0.166 RESID 6 (Q): 0.559 ----- 1.383 0.780 ----- 0.520 RESID 7 (T): 2.788 ----- -0.824 ----- ----- 0.009 RESID 8 (R): 0.154 ----- -1.707 -2.341 ----- -0.440 RESID 9 (N): 1.486 ----- 0.581 ----- ----- -0.167 RESID 10 (K): 2.151 ----- -1.699 -2.032 ----- -0.090 RESID 11 (E): 1.646 ----- -1.671 -2.211 ----- 0.982 RESID 12 (L): 0.412 ----- -1.202 -2.847 ----- -0.215 RESID 13 (L): 6.275 ----- -0.916 -2.996 ----- 0.328 RESID 14 (D): 0.492 ----- -1.785 -3.081 ----- 0.638 RESID 15 (K): 0.475 ----- -3.359 ----- ----- -0.300 RESID 16 (K): 2.922 ----- -2.149 -2.488 ----- 0.319 RESID 17 (I): 1.936 ----- ----- ----- ----- 0.070 RESID 18 (R): ----- ----- -1.446 ----- ----- ----- RESID 19 (S): 2.972 ----- -0.864 -2.423 ----- 0.608 RESID 20 (E): 0.938 ----- -2.100 -2.486 ----- 0.116 RESID 21 (I): 6.999 ----- -1.337 -2.651 ----- 0.632 RESID 22 (E): 2.479 ----- -2.369 ----- ----- 0.931 RESID 23 (A): 1.550 ----- -1.258 -1.779 ----- 0.148 RESID 24 (I): 2.327 ----- -1.435 -3.258 ----- 0.286 RESID 25 (K): 4.069 ----- -2.442 -2.674 ----- 0.516 RESID 26 (K): 3.272 ----- -2.184 -2.367 ----- 0.536 RESID 27 (I): 2.246 ----- -1.973 -3.216 ----- 0.307 RESID 28 (I): 5.320 ----- -1.276 -2.903 ----- 0.512 RESID 29 (A): 6.571 ----- -2.117 -1.298 ----- 1.105 RESID 30 (E): 0.576 ----- -2.677 ----- ----- 0.080 RESID 31 (F): 1.062 ----- -2.996 -3.812 ----- 0.370 RESID 32 (D): 2.918 ----- -2.601 -2.859 ----- 0.475 RESID 33 (V): -0.538 ----- -2.027 -3.828 ----- 0.362 RESID 34 (V): 4.040 ----- ----- ----- ----- -0.440 RESID 35 (K): 5.366 ----- -1.584 -3.434 ----- 0.504 RESID 36 (E): 4.201 ----- -3.155 ----- ----- 0.554 RESID 37 (S): 0.899 ----- -1.862 -2.899 ----- 0.136 RESID 38 (V): 0.088 ----- 1.320 1.029 ----- 0.188 RESID 39 (N): 1.299 ----- -0.413 -0.690 ----- 0.471 RESID 40 (E): 2.753 ----- 0.565 0.852 ----- 0.120 RESID 41 (L): -1.018 ----- 0.476 0.497 ----- -0.297 RESID 42 (S): -3.297 ----- -1.478 -3.104 ----- -0.058 RESID 43 (E): 1.038 ----- -1.634 ----- ----- -0.938 RESID 44 (K): 0.998 ----- -0.656 -1.792 ----- 0.484 RESID 45 (A): -0.966 ----- -0.888 -1.484 ----- 1.048 RESID 46 (K): -3.076 ----- -1.037 -1.938 ----- -0.376 RESID 47 (T): -7.308 ----- -0.687 -0.391 ----- -0.242 RESID 48 (D): -0.020 ----- ----- ----- ----- -0.075 RESID 49 (P): ----- ----- -0.426 -0.441 ----- ----- RESID 50 (Q): -0.264 ----- -1.587 -1.575 ----- 0.047 RESID 51 (A): 1.404 ----- -0.552 -1.367 ----- -0.421 RESID 52 (A): -1.766 ----- -1.195 ----- ----- 0.202 RESID 53 (E): 3.220 ----- ----- ----- ----- -0.062 RESID 55 (L): 2.759 ----- -1.038 -1.145 ----- 0.079 RESID 56 (N): 0.531 ----- -0.689 -1.304 ----- 0.430 RESID 57 (K): 4.229 ----- -0.897 ----- ----- 0.448 RESID 58 (L): 1.416 ----- -0.859 -0.599 ----- 0.473 RESID 59 (I): 0.287 ----- ----- -3.480 ----- 0.561 RESID 60 (E): 4.559 ----- -1.281 -1.532 ----- 0.199 RESID 61 (G): 3.637 ----- -1.007 -0.900 ----- 0.865 RESID 62 (Y): 2.221 ----- -1.161 -0.767 ----- 0.888 RESID 63 (T): 0.925 ----- -1.418 ----- ----- 1.023 RESID 64 (Y): -0.155 ----- 0.348 1.502 ----- 0.805 RESID 65 (G): -0.718 ----- -0.168 -0.560 ----- -0.351 RESID 66 (E): 0.101 ----- -0.899 -0.581 ----- -0.272 RESID 67 (E): 1.716 ----- -1.829 ----- ----- -0.205 RESID 68 (R): 2.375 ----- -1.654 ----- ----- -0.264 RESID 69 (K): -1.932 ----- ----- ----- ----- -0.088 RESID 70 (L): ----- ----- -0.802 -0.779 ----- ----- RESID 71 (Y): 3.770 ----- ----- ----- ----- 0.704 RESID 72 (D): ----- ----- -1.649 -2.596 ----- ----- RESID 73 (S): 1.460 ----- -1.301 -2.269 ----- 0.605 RESID 74 (A): 0.561 ----- -1.153 -1.615 ----- 0.667 RESID 75 (L): 1.610 ----- -1.017 -1.523 ----- 0.253 RESID 76 (S): -1.801 ----- -1.889 -2.442 ----- 0.254 RESID 77 (K): 1.181 ----- -1.870 -1.163 ----- 0.528 RESID 78 (I): 3.299 ----- -1.816 ----- ----- 0.956 RESID 79 (E): 2.995 ----- ----- -4.070 ----- 0.526 RESID 80 (K): 2.590 ----- -2.122 -2.742 ----- 0.715 RESID 81 (L): 0.482 ----- -1.166 ----- ----- 0.622 RESID 82 (I): 2.381 ----- ----- -3.875 ----- 0.415 RESID 83 (E): 3.973 ----- -2.143 ----- ----- 0.388 RESID 84 (T): 0.186 ----- -0.717 -2.671 ----- 0.000 RESID 85 (L): 3.735 ----- 0.891 0.587 ----- 1.130 RESID 86 (S): -1.574 ----- ----- ----- ----- 0.170 RESID 87 (P): ----- ----- ----- -0.534 ----- ----- RESID 88 (A): 3.960 ----- 1.111 -0.536 ----- -0.174 RESID 89 (R): -1.408 ----- 0.983 ----- ----- 0.067 RESID 90 (S): -2.826 ----- 0.847 ----- ----- -0.281 RESID 91 (K): -3.717 ----- 0.739 ----- ----- -0.034 RESID 92 (S): -5.437 ----- 0.137 0.791 ----- -0.268 RESID 93 (Q): -1.283 ----- 0.316 ----- ----- -0.108 RESID 94 (S): 1.484 ----- 0.294 -0.172 ----- -0.408 RESID 95 (T): 5.699 ----- ----- ----- ----- -0.391 RESID 99 (R): ----- ----- 0.488 -0.443 ----- ----- RESID 100 (N): -2.091 ----- ----- ----- ----- -0.386 RESID 101 (R): ----- ----- 0.136 ----- ----- ----- RESID 102 (N): -4.033 ----- -0.089 -0.472 ----- -0.230 RESID 103 (N): 1.789 ----- 1.230 0.136 ----- -0.283 RESID 104 (R): 6.895 ----- ----- ----- ----- -0.363 RESID 106 (I): ----- ----- 0.316 -0.234 ----- ----- DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 92 Average Difference: -1.300 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.465 ppm Count: 86 Average Difference: 0.936 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 2.077 ppm Count: 69 Average Difference: 1.568 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 92 Average Difference: -0.195 +/- 0.451 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 118.716 -2.412 RESID 2 (S): C 174.710 174.710 175.865 -1.155 RESID 2 (S): CA 58.908 58.908 60.247 -1.339 RESID 2 (S): H 8.003 8.003 8.816 -0.813 RESID 3 (I): N 122.062 122.062 123.408 -1.346 RESID 3 (I): C 176.750 176.750 176.467 0.283 RESID 3 (I): CA 61.786 61.786 63.463 -1.677 RESID 3 (I): H 7.957 7.957 7.536 0.421 RESID 4 (V): N 122.674 122.674 117.033 5.641 RESID 4 (V): C 176.221 176.221 175.913 0.308 RESID 4 (V): CA 62.970 62.970 63.279 -0.309 RESID 4 (V): H 7.970 7.970 7.551 0.419 RESID 5 (S): N 117.750 117.750 114.435 3.315 RESID 5 (S): C 174.858 174.858 175.382 -0.524 RESID 5 (S): CA 58.630 58.630 59.701 -1.071 RESID 5 (S): H 8.093 8.093 7.719 0.374 RESID 6 (Q): N 121.961 121.961 122.368 -0.407 RESID 6 (Q): C 176.467 176.467 175.727 0.740 RESID 6 (Q): CA 56.226 56.226 55.214 1.012 RESID 6 (Q): H 8.371 8.371 8.519 -0.148 RESID 7 (T): N 115.325 115.325 115.525 -0.200 RESID 7 (T): C 174.752 174.752 175.880 -1.128 RESID 7 (T): H 8.152 8.152 8.017 0.135 RESID 8 (R): N 122.530 122.530 123.318 -0.788 RESID 8 (R): C 176.200 176.200 177.962 -1.762 RESID 8 (R): CA 56.570 56.570 59.314 -2.744 RESID 8 (R): H 8.211 8.211 8.654 -0.443 RESID 9 (N): N 119.600 119.600 117.607 1.993 RESID 9 (N): C 177.164 177.164 176.690 0.474 RESID 9 (N): H 8.398 8.398 8.397 0.001 RESID 10 (K): N 121.600 121.600 120.804 0.796 RESID 10 (K): C 176.845 176.845 178.771 -1.926 RESID 10 (K): CA 57.110 57.110 58.969 -1.859 RESID 10 (K): H 8.190 8.190 8.274 -0.084 RESID 11 (E): N 120.700 120.700 119.509 1.191 RESID 11 (E): C 176.825 176.825 178.592 -1.767 RESID 11 (E): CA 56.690 56.690 59.223 -2.533 RESID 11 (E): H 8.323 8.323 7.698 0.625 RESID 12 (L): N 122.390 122.390 121.512 0.878 RESID 12 (L): C 177.670 177.670 178.883 -1.213 RESID 12 (L): CA 55.470 55.470 58.200 -2.730 RESID 12 (L): H 8.155 8.155 7.947 0.208 RESID 13 (L): N 122.570 122.570 116.136 6.434 RESID 13 (L): C 177.510 177.510 178.622 -1.112 RESID 13 (L): CA 55.581 55.581 58.522 -2.941 RESID 13 (L): H 8.220 8.220 7.979 0.241 RESID 14 (D): N 120.780 120.780 120.771 0.009 RESID 14 (D): C 176.480 176.480 178.564 -2.084 RESID 14 (D): CA 54.650 54.650 57.904 -3.254 RESID 14 (D): H 8.243 8.243 7.801 0.442 RESID 15 (K): N 120.900 120.900 119.519 1.381 RESID 15 (K): C 175.580 175.580 179.183 -3.603 RESID 15 (K): H 8.052 8.052 8.067 -0.015 RESID 16 (K): N 121.980 121.980 119.565 2.415 RESID 16 (K): C 176.887 176.887 179.033 -2.146 RESID 16 (K): CA 56.334 56.334 58.638 -2.304 RESID 16 (K): H 8.243 8.243 7.672 0.571 RESID 17 (I): N 121.940 121.940 119.656 2.284 RESID 17 (I): H 8.110 8.110 8.341 -0.231 RESID 18 (R): C 176.520 176.520 178.466 -1.946 RESID 19 (S): N 117.150 117.150 113.621 3.529 RESID 19 (S): C 175.167 175.167 175.807 -0.640 RESID 19 (S): CA 58.840 58.840 61.231 -2.391 RESID 19 (S): H 8.396 8.396 7.701 0.695 RESID 20 (E): N 123.176 123.176 122.091 1.085 RESID 20 (E): C 176.921 176.921 178.817 -1.896 RESID 20 (E): CA 56.860 56.860 59.281 -2.421 RESID 20 (E): H 8.478 8.478 7.471 1.007 RESID 21 (I): N 120.550 120.550 115.464 5.086 RESID 21 (I): C 176.550 176.550 177.989 -1.439 RESID 21 (I): CA 61.630 61.630 64.724 -3.094 RESID 21 (I): H 8.080 8.080 7.427 0.653 RESID 22 (E): N 123.685 123.685 120.695 2.990 RESID 22 (E): C 176.109 176.109 178.830 -2.721 RESID 22 (E): H 8.309 8.309 7.671 0.638 RESID 23 (A): N 124.280 124.280 122.770 1.510 RESID 23 (A): C 178.474 178.474 179.770 -1.296 RESID 23 (A): CA 53.406 53.406 55.056 -1.650 RESID 23 (A): H 8.088 8.088 7.940 0.148 RESID 24 (I): N 120.330 120.330 118.497 1.833 RESID 24 (I): C 176.309 176.309 177.760 -1.451 RESID 24 (I): CA 61.540 61.540 64.987 -3.447 RESID 24 (I): H 7.980 7.980 8.070 -0.090 RESID 25 (K): N 124.310 124.310 120.343 3.967 RESID 25 (K): C 176.365 176.365 178.878 -2.513 RESID 25 (K): CA 56.334 56.334 59.202 -2.868 RESID 25 (K): H 8.198 8.198 7.888 0.310 RESID 26 (K): N 122.518 122.518 119.051 3.467 RESID 26 (K): C 176.365 176.365 178.634 -2.269 RESID 26 (K): CA 56.175 56.175 58.544 -2.369 RESID 26 (K): H 8.125 8.125 7.479 0.646 RESID 27 (I): N 122.670 122.670 120.751 1.919 RESID 27 (I): C 176.261 176.261 178.420 -2.159 RESID 27 (I): CA 61.294 61.294 64.548 -3.254 RESID 27 (I): H 8.114 8.114 7.628 0.486 RESID 28 (I): N 125.178 125.178 119.956 5.222 RESID 28 (I): C 175.803 175.803 177.420 -1.617 RESID 28 (I): CA 61.080 61.080 63.921 -2.841 RESID 28 (I): H 8.220 8.220 8.117 0.103 RESID 29 (A): N 127.850 127.850 122.008 5.842 RESID 29 (A): C 177.627 177.627 179.752 -2.125 RESID 29 (A): CA 53.684 53.684 55.159 -1.475 RESID 29 (A): H 8.300 8.300 7.510 0.790 RESID 30 (E): N 120.000 120.000 119.169 0.831 RESID 30 (E): C 176.321 176.321 178.907 -2.586 RESID 30 (E): H 8.258 8.258 8.148 0.110 RESID 31 (F): N 119.128 119.128 118.481 0.647 RESID 31 (F): C 175.180 175.180 178.214 -3.034 RESID 31 (F): CA 57.540 57.540 61.576 -4.036 RESID 31 (F): H 8.061 8.061 7.776 0.285 RESID 32 (D): N 121.800 121.800 118.817 2.983 RESID 32 (D): C 175.894 175.894 178.288 -2.394 RESID 32 (D): CA 54.529 54.529 56.793 -2.264 RESID 32 (D): H 8.275 8.275 7.729 0.546 RESID 33 (V): N 119.648 119.648 120.764 -1.116 RESID 33 (V): C 176.268 176.268 178.349 -2.081 RESID 33 (V): CA 62.500 62.500 66.286 -3.786 RESID 33 (V): H 8.059 8.059 7.549 0.510 RESID 34 (V): N 123.882 123.882 118.416 5.466 RESID 34 (V): H 7.774 7.774 8.503 -0.729 RESID 35 (K): N 125.250 125.250 118.870 6.380 RESID 35 (K): C 176.719 176.719 177.844 -1.125 RESID 35 (K): CA 56.502 56.502 59.338 -2.836 RESID 35 (K): H 8.357 8.357 7.527 0.830 RESID 36 (E): N 121.850 121.850 117.154 4.696 RESID 36 (E): C 176.426 176.426 177.667 -1.241 RESID 36 (E): H 8.423 8.423 7.789 0.634 RESID 37 (S): N 117.100 117.100 113.443 3.657 RESID 37 (S): C 174.854 174.854 175.622 -0.768 RESID 37 (S): CA 58.850 58.850 60.188 -1.338 RESID 37 (S): H 8.362 8.362 7.780 0.582 RESID 38 (V): N 121.625 121.625 124.053 -2.428 RESID 38 (V): C 176.246 176.246 175.192 1.054 RESID 38 (V): CA 63.043 63.043 64.299 -1.256 RESID 38 (V): H 8.225 8.225 7.631 0.594 RESID 39 (N): N 121.150 121.150 124.081 -2.931 RESID 39 (N): C 175.459 175.459 175.445 0.014 RESID 39 (N): CA 53.568 53.568 53.563 0.005 RESID 39 (N): H 8.366 8.366 8.195 0.171 RESID 40 (E): N 121.500 121.500 123.620 -2.120 RESID 40 (E): C 175.459 175.459 175.145 0.314 RESID 40 (E): CA 56.860 56.860 55.907 0.953 RESID 40 (E): H 8.370 8.370 8.463 -0.093 RESID 41 (L): N 121.950 121.950 123.485 -1.535 RESID 41 (L): C 177.939 177.939 177.947 -0.008 RESID 41 (L): CA 56.040 56.040 56.836 -0.795 RESID 41 (L): H 8.152 8.152 7.677 0.475 RESID 42 (S): N 113.326 113.326 117.542 -4.216 RESID 42 (S): C 174.660 174.660 176.197 -1.537 RESID 42 (S): CA 58.940 58.940 61.471 -2.530 RESID 42 (S): H 8.373 8.373 8.597 -0.224 RESID 43 (E): N 121.521 121.521 120.597 0.924 RESID 43 (E): C 177.349 177.349 178.152 -0.803 RESID 43 (E): H 7.329 7.329 8.686 -1.357 RESID 44 (K): N 121.240 121.240 119.845 1.395 RESID 44 (K): C 177.246 177.246 178.361 -1.115 RESID 44 (K): CA 56.397 56.397 58.891 -2.494 RESID 44 (K): H 8.103 8.103 7.864 0.239 RESID 45 (A): N 119.568 119.568 122.464 -2.896 RESID 45 (A): C 177.853 177.853 179.289 -1.436 RESID 45 (A): CA 52.560 52.560 54.775 -2.215 RESID 45 (A): H 8.541 8.541 7.448 1.093 RESID 46 (K): N 115.235 115.235 117.748 -2.513 RESID 46 (K): C 177.110 177.110 178.652 -1.542 RESID 46 (K): CA 56.796 56.796 58.777 -1.981 RESID 46 (K): H 7.257 7.257 7.831 -0.574 RESID 47 (T): N 103.239 103.239 110.636 -7.397 RESID 47 (T): C 173.973 173.973 175.122 -1.149 RESID 47 (T): CA 62.740 62.740 63.715 -0.974 RESID 47 (T): H 7.381 7.381 7.600 -0.219 RESID 48 (D): N 122.976 122.976 122.758 0.218 RESID 48 (D): H 8.031 8.031 8.035 -0.004 RESID 49 (P): C 178.106 178.106 178.709 -0.603 RESID 49 (P): CA 64.219 64.219 64.880 -0.661 RESID 50 (Q): N 118.351 118.351 118.469 -0.118 RESID 50 (Q): C 176.944 176.944 178.238 -1.294 RESID 50 (Q): CA 56.800 56.800 58.643 -1.843 RESID 50 (Q): H 8.304 8.304 8.116 0.188 RESID 51 (A): N 124.206 124.206 122.264 1.942 RESID 51 (A): C 178.490 178.490 179.266 -0.776 RESID 51 (A): CA 53.424 53.424 54.825 -1.401 RESID 51 (A): H 7.547 7.547 7.703 -0.156 RESID 52 (A): N 118.686 118.686 120.741 -2.055 RESID 52 (A): C 177.953 177.953 179.594 -1.641 RESID 52 (A): H 7.931 7.931 7.696 0.235 RESID 53 (E): N 120.075 120.075 118.569 1.506 RESID 53 (E): H 7.729 7.729 7.926 -0.197 RESID 55 (L): N 123.640 123.640 117.076 6.564 RESID 55 (L): C 177.587 177.587 178.524 -0.937 RESID 55 (L): CA 55.787 55.787 57.332 -1.545 RESID 55 (L): H 8.215 8.215 7.709 0.506 RESID 56 (N): N 118.520 118.520 117.634 0.886 RESID 56 (N): C 175.700 175.700 176.667 -0.967 RESID 56 (N): CA 54.132 54.132 54.991 -0.859 RESID 56 (N): H 8.250 8.250 7.985 0.265 RESID 57 (K): N 120.960 120.960 117.228 3.732 RESID 57 (K): C 176.637 176.637 176.361 0.276 RESID 57 (K): H 8.065 8.065 7.515 0.550 RESID 58 (L): N 122.610 122.610 122.026 0.584 RESID 58 (L): C 177.433 177.433 176.218 1.215 RESID 58 (L): CA 55.120 55.120 55.436 -0.316 RESID 58 (L): H 8.135 8.135 7.088 1.047 RESID 59 (I): N 122.045 122.045 123.969 -1.924 RESID 59 (I): CA 61.535 61.535 61.609 -0.074 RESID 59 (I): H 8.220 8.220 8.099 0.121 RESID 60 (E): N 124.000 124.000 119.280 4.720 RESID 60 (E): C 177.007 177.007 177.384 -0.377 RESID 60 (E): CA 56.722 56.722 57.048 -0.327 RESID 60 (E): H 8.340 8.340 8.464 -0.124 RESID 61 (G): N 110.520 110.520 109.156 1.364 RESID 61 (G): C 174.002 174.002 174.079 -0.077 RESID 61 (G): CA 45.405 45.405 45.285 0.120 RESID 61 (G): H 8.557 8.557 8.351 0.206 RESID 62 (Y): N 119.600 119.600 120.849 -1.249 RESID 62 (Y): C 175.940 175.940 176.225 -0.285 RESID 62 (Y): CA 58.108 58.108 57.999 0.109 RESID 62 (Y): H 7.980 7.980 7.861 0.119 RESID 63 (T): N 116.304 116.304 115.591 0.713 RESID 63 (T): C 173.796 173.796 173.381 0.415 RESID 63 (T): H 8.049 8.049 8.249 -0.200 RESID 64 (Y): N 122.050 122.050 125.060 -3.010 RESID 64 (Y): C 176.290 176.290 176.026 0.264 RESID 64 (Y): CA 58.533 58.533 57.997 0.536 RESID 64 (Y): H 8.133 8.133 8.787 -0.654 RESID 65 (G): N 110.456 110.456 108.212 2.244 RESID 65 (G): C 174.340 174.340 175.369 -1.029 RESID 65 (G): CA 45.328 45.328 45.590 -0.262 RESID 65 (G): H 7.747 7.747 8.391 -0.644 RESID 66 (E): N 120.783 120.783 121.086 -0.303 RESID 66 (E): C 176.895 176.895 179.068 -2.173 RESID 66 (E): CA 56.804 56.804 59.797 -2.993 RESID 66 (E): H 8.243 8.243 8.501 -0.258 RESID 67 (E): N 121.587 121.587 117.779 3.808 RESID 67 (E): C 176.340 176.340 178.144 -1.804 RESID 67 (E): H 8.611 8.611 8.632 -0.021 RESID 68 (R): N 121.790 121.790 118.402 3.388 RESID 68 (R): C 176.350 176.350 178.401 -2.051 RESID 68 (R): H 8.267 8.267 8.086 0.181 RESID 69 (K): N 118.431 118.431 118.565 -0.134 RESID 69 (K): H 7.567 7.567 7.606 -0.039 RESID 70 (L): C 177.338 177.338 178.334 -0.996 RESID 70 (L): CA 55.533 55.533 55.740 -0.207 RESID 71 (Y): N 119.504 119.504 117.641 1.863 RESID 71 (Y): H 7.997 7.997 7.321 0.676 RESID 72 (D): C 176.528 176.528 178.287 -1.759 RESID 72 (D): CA 54.693 54.693 57.166 -2.473 RESID 73 (S): N 117.000 117.000 115.362 1.638 RESID 73 (S): C 174.950 174.950 176.291 -1.341 RESID 73 (S): CA 58.997 58.997 61.302 -2.305 RESID 73 (S): H 8.282 8.282 7.596 0.686 RESID 74 (A): N 125.422 125.422 124.984 0.438 RESID 74 (A): C 178.389 178.389 179.489 -1.100 RESID 74 (A): CA 53.433 53.433 54.731 -1.298 RESID 74 (A): H 8.339 8.339 7.561 0.778 RESID 75 (L): N 120.019 120.019 119.115 0.904 RESID 75 (L): C 177.954 177.954 178.731 -0.777 RESID 75 (L): CA 55.780 55.780 57.273 -1.492 RESID 75 (L): H 7.948 7.948 7.673 0.275 RESID 76 (S): N 113.321 113.321 114.803 -1.482 RESID 76 (S): C 174.784 174.784 176.528 -1.744 RESID 76 (S): CA 59.173 59.173 61.518 -2.345 RESID 76 (S): H 7.951 7.951 7.768 0.183 RESID 77 (K): N 122.710 122.710 120.788 1.922 RESID 77 (K): C 176.734 176.734 178.602 -1.868 RESID 77 (K): CA 58.390 58.390 58.944 -0.554 RESID 77 (K): H 8.170 8.170 7.376 0.794 RESID 78 (I): N 121.521 121.521 119.489 2.032 RESID 78 (I): C 176.512 176.512 177.948 -1.436 RESID 78 (I): H 8.160 8.160 7.542 0.618 RESID 79 (E): N 123.840 123.840 119.846 3.994 RESID 79 (E): CA 55.478 55.478 59.600 -4.122 RESID 79 (E): H 8.360 8.360 7.712 0.648 RESID 80 (K): N 122.143 122.143 119.084 3.059 RESID 80 (K): C 176.937 176.937 178.697 -1.760 RESID 80 (K): CA 56.500 56.500 59.099 -2.599 RESID 80 (K): H 8.231 8.231 7.457 0.774 RESID 81 (L): N 122.095 122.095 121.612 0.483 RESID 81 (L): C 177.531 177.531 178.705 -1.174 RESID 81 (L): H 8.050 8.050 7.378 0.672 RESID 82 (I): N 120.609 120.609 118.130 2.479 RESID 82 (I): CA 61.360 61.360 65.153 -3.793 RESID 82 (I): H 8.000 8.000 7.461 0.539 RESID 83 (E): N 124.611 124.611 120.025 4.586 RESID 83 (E): C 177.298 177.298 179.273 -1.975 RESID 83 (E): H 8.380 8.380 7.705 0.674 RESID 84 (T): N 115.107 115.107 115.868 -0.761 RESID 84 (T): C 174.400 174.400 175.527 -1.127 RESID 84 (T): CA 62.659 62.659 65.557 -2.898 RESID 84 (T): H 8.064 8.064 7.947 0.117 RESID 85 (L): N 124.150 124.150 119.985 4.165 RESID 85 (L): C 177.120 177.120 176.884 0.236 RESID 85 (L): CA 55.020 55.020 55.095 -0.075 RESID 85 (L): H 8.238 8.238 7.384 0.854 RESID 86 (S): N 114.913 114.913 114.880 0.033 RESID 86 (S): H 7.678 7.678 7.508 0.170 RESID 87 (P): CA 63.550 63.550 63.798 -0.248 RESID 88 (A): N 123.767 123.767 120.397 3.370 RESID 88 (A): C 178.131 178.131 176.498 1.633 RESID 88 (A): CA 52.878 52.878 52.380 0.498 RESID 88 (A): H 8.342 8.342 8.049 0.293 RESID 89 (R): N 119.159 119.159 119.838 -0.679 RESID 89 (R): C 176.620 176.620 176.188 0.432 RESID 89 (R): H 8.133 8.133 8.390 -0.257 RESID 90 (S): N 116.910 116.910 118.725 -1.815 RESID 90 (S): C 174.887 174.887 174.572 0.315 RESID 90 (S): H 8.322 8.322 8.486 -0.164 RESID 91 (K): N 123.457 123.457 126.578 -3.121 RESID 91 (K): C 176.970 176.970 175.719 1.251 RESID 91 (K): H 8.396 8.396 8.425 -0.029 RESID 92 (S): N 116.692 116.692 118.726 -2.034 RESID 92 (S): C 174.573 174.573 173.762 0.811 RESID 92 (S): CA 58.600 58.600 58.044 0.556 RESID 92 (S): H 8.297 8.297 8.488 -0.191 RESID 93 (Q): N 121.916 121.916 123.910 -1.994 RESID 93 (Q): C 175.971 175.971 174.680 1.291 RESID 93 (Q): H 8.325 8.325 8.159 0.166 RESID 94 (S): N 117.385 117.385 115.782 1.603 RESID 94 (S): C 173.940 173.940 173.320 0.620 RESID 94 (S): CA 58.520 58.520 58.502 0.018 RESID 94 (S): H 8.352 8.352 8.491 -0.139 RESID 95 (T): N 120.756 120.756 113.991 6.765 RESID 95 (T): H 7.805 7.805 7.993 -0.188 RESID 99 (R): C 176.250 176.250 177.611 -1.361 RESID 99 (R): CA 56.157 56.157 58.853 -2.696 RESID 100 (N): N 118.482 118.482 118.268 0.214 RESID 100 (N): H 8.272 8.272 8.542 -0.270 RESID 101 (R): C 176.280 176.280 175.461 0.819 RESID 102 (N): N 118.688 118.688 121.578 -2.890 RESID 102 (N): C 174.996 174.996 175.222 -0.226 RESID 102 (N): CA 53.609 53.609 52.930 0.679 RESID 102 (N): H 8.424 8.424 8.485 -0.061 RESID 103 (N): N 118.865 118.865 119.263 -0.398 RESID 103 (N): C 175.040 175.040 174.655 0.385 RESID 103 (N): CA 53.812 53.812 53.679 0.133 RESID 103 (N): H 8.282 8.282 8.588 -0.306 RESID 104 (R): N 120.875 120.875 115.864 5.011 RESID 104 (R): H 8.140 8.140 8.148 -0.008 RESID 106 (I): C 175.408 175.408 175.906 -0.498 RESID 106 (I): CA 61.395 61.395 62.822 -1.427 N HA C CA CB H RESID 3 (I): -1.346 ----- 0.283 -1.677 ----- 0.421 RESID 4 (V): 5.641 ----- 0.308 -0.309 ----- 0.419 RESID 5 (S): 3.315 ----- -0.524 -1.071 ----- 0.374 RESID 6 (Q): -0.407 ----- 0.740 1.012 ----- -0.148 RESID 7 (T): -0.200 ----- -1.128 ----- ----- 0.135 RESID 8 (R): -0.788 ----- -1.762 -2.744 ----- -0.443 RESID 9 (N): 1.993 ----- 0.474 ----- ----- 0.001 RESID 10 (K): 0.796 ----- -1.926 -1.859 ----- -0.084 RESID 11 (E): 1.191 ----- -1.767 -2.533 ----- 0.625 RESID 12 (L): 0.878 ----- -1.213 -2.730 ----- 0.208 RESID 13 (L): 6.434 ----- -1.112 -2.941 ----- 0.241 RESID 14 (D): 0.009 ----- -2.084 -3.254 ----- 0.442 RESID 15 (K): 1.381 ----- -3.603 ----- ----- -0.015 RESID 16 (K): 2.415 ----- -2.146 -2.304 ----- 0.571 RESID 17 (I): 2.284 ----- ----- ----- ----- -0.231 RESID 18 (R): ----- ----- -1.946 ----- ----- ----- RESID 19 (S): 3.529 ----- -0.640 -2.391 ----- 0.695 RESID 20 (E): 1.085 ----- -1.896 -2.421 ----- 1.007 RESID 21 (I): 5.086 ----- -1.439 -3.094 ----- 0.653 RESID 22 (E): 2.990 ----- -2.721 ----- ----- 0.638 RESID 23 (A): 1.510 ----- -1.296 -1.650 ----- 0.148 RESID 24 (I): 1.833 ----- -1.451 -3.447 ----- -0.090 RESID 25 (K): 3.967 ----- -2.513 -2.868 ----- 0.310 RESID 26 (K): 3.467 ----- -2.269 -2.369 ----- 0.646 RESID 27 (I): 1.919 ----- -2.159 -3.254 ----- 0.486 RESID 28 (I): 5.222 ----- -1.617 -2.841 ----- 0.103 RESID 29 (A): 5.842 ----- -2.125 -1.475 ----- 0.790 RESID 30 (E): 0.831 ----- -2.586 ----- ----- 0.110 RESID 31 (F): 0.647 ----- -3.034 -4.036 ----- 0.285 RESID 32 (D): 2.983 ----- -2.394 -2.264 ----- 0.546 RESID 33 (V): -1.116 ----- -2.081 -3.786 ----- 0.510 RESID 34 (V): 5.466 ----- ----- ----- ----- -0.729 RESID 35 (K): 6.380 ----- -1.125 -2.836 ----- 0.830 RESID 36 (E): 4.696 ----- -1.241 ----- ----- 0.634 RESID 37 (S): 3.657 ----- -0.768 -1.338 ----- 0.582 RESID 38 (V): -2.428 ----- 1.054 -1.256 ----- 0.594 RESID 39 (N): -2.931 ----- 0.014 0.005 ----- 0.171 RESID 40 (E): -2.120 ----- 0.314 0.953 ----- -0.093 RESID 41 (L): -1.535 ----- -0.008 -0.795 ----- 0.475 RESID 42 (S): -4.216 ----- -1.537 -2.530 ----- -0.224 RESID 43 (E): 0.924 ----- -0.803 ----- ----- -1.357 RESID 44 (K): 1.395 ----- -1.115 -2.494 ----- 0.239 RESID 45 (A): -2.896 ----- -1.436 -2.215 ----- 1.093 RESID 46 (K): -2.513 ----- -1.542 -1.981 ----- -0.574 RESID 47 (T): -7.397 ----- -1.149 -0.974 ----- -0.219 RESID 48 (D): 0.218 ----- ----- ----- ----- -0.004 RESID 49 (P): ----- ----- -0.603 -0.661 ----- ----- RESID 50 (Q): -0.118 ----- -1.294 -1.843 ----- 0.188 RESID 51 (A): 1.942 ----- -0.776 -1.401 ----- -0.156 RESID 52 (A): -2.055 ----- -1.641 ----- ----- 0.235 RESID 53 (E): 1.506 ----- ----- ----- ----- -0.197 RESID 55 (L): 6.564 ----- -0.937 -1.545 ----- 0.506 RESID 56 (N): 0.886 ----- -0.967 -0.859 ----- 0.265 RESID 57 (K): 3.732 ----- 0.276 ----- ----- 0.550 RESID 58 (L): 0.584 ----- 1.215 -0.316 ----- 1.047 RESID 59 (I): -1.924 ----- ----- -0.074 ----- 0.121 RESID 60 (E): 4.720 ----- -0.377 -0.327 ----- -0.124 RESID 61 (G): 1.364 ----- -0.077 0.120 ----- 0.206 RESID 62 (Y): -1.249 ----- -0.285 0.109 ----- 0.119 RESID 63 (T): 0.713 ----- 0.415 ----- ----- -0.200 RESID 64 (Y): -3.010 ----- 0.264 0.536 ----- -0.654 RESID 65 (G): 2.244 ----- -1.029 -0.262 ----- -0.644 RESID 66 (E): -0.303 ----- -2.173 -2.993 ----- -0.258 RESID 67 (E): 3.808 ----- -1.804 ----- ----- -0.021 RESID 68 (R): 3.388 ----- -2.051 ----- ----- 0.181 RESID 69 (K): -0.134 ----- ----- ----- ----- -0.039 RESID 70 (L): ----- ----- -0.996 -0.207 ----- ----- RESID 71 (Y): 1.863 ----- ----- ----- ----- 0.676 RESID 72 (D): ----- ----- -1.759 -2.473 ----- ----- RESID 73 (S): 1.638 ----- -1.341 -2.305 ----- 0.686 RESID 74 (A): 0.438 ----- -1.100 -1.298 ----- 0.778 RESID 75 (L): 0.904 ----- -0.777 -1.492 ----- 0.275 RESID 76 (S): -1.482 ----- -1.744 -2.345 ----- 0.183 RESID 77 (K): 1.922 ----- -1.868 -0.554 ----- 0.794 RESID 78 (I): 2.032 ----- -1.436 ----- ----- 0.618 RESID 79 (E): 3.994 ----- ----- -4.122 ----- 0.648 RESID 80 (K): 3.059 ----- -1.760 -2.599 ----- 0.774 RESID 81 (L): 0.483 ----- -1.174 ----- ----- 0.672 RESID 82 (I): 2.479 ----- ----- -3.793 ----- 0.539 RESID 83 (E): 4.586 ----- -1.975 ----- ----- 0.674 RESID 84 (T): -0.761 ----- -1.127 -2.898 ----- 0.117 RESID 85 (L): 4.165 ----- 0.236 -0.075 ----- 0.854 RESID 86 (S): 0.033 ----- ----- ----- ----- 0.170 RESID 87 (P): ----- ----- ----- -0.248 ----- ----- RESID 88 (A): 3.370 ----- 1.633 0.498 ----- 0.293 RESID 89 (R): -0.679 ----- 0.432 ----- ----- -0.257 RESID 90 (S): -1.815 ----- 0.315 ----- ----- -0.164 RESID 91 (K): -3.121 ----- 1.251 ----- ----- -0.029 RESID 92 (S): -2.034 ----- 0.811 0.556 ----- -0.191 RESID 93 (Q): -1.994 ----- 1.291 ----- ----- 0.166 RESID 94 (S): 1.603 ----- 0.620 0.018 ----- -0.139 RESID 95 (T): 6.765 ----- ----- ----- ----- -0.188 RESID 99 (R): ----- ----- -1.361 -2.696 ----- ----- RESID 100 (N): 0.214 ----- ----- ----- ----- -0.270 RESID 101 (R): ----- ----- 0.819 ----- ----- ----- RESID 102 (N): -2.890 ----- -0.226 0.679 ----- -0.061 RESID 103 (N): -0.398 ----- 0.385 0.133 ----- -0.306 RESID 104 (R): 5.011 ----- ----- ----- ----- -0.008 RESID 106 (I): ----- ----- -0.498 -1.427 ----- ----- DATA CS_STAT_INFO N RMS: 3.002 ppm Count: 92 Average Difference: -1.193 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.454 ppm Count: 86 Average Difference: 0.946 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 2.066 ppm Count: 69 Average Difference: 1.584 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 92 Average Difference: -0.200 +/- 0.449 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 120.595 -4.291 RESID 2 (S): C 174.710 174.710 176.221 -1.511 RESID 2 (S): CA 58.908 58.908 59.895 -0.987 RESID 2 (S): H 8.003 8.003 8.785 -0.782 RESID 3 (I): N 122.062 122.062 123.608 -1.546 RESID 3 (I): C 176.750 176.750 175.846 0.904 RESID 3 (I): CA 61.786 61.786 63.257 -1.471 RESID 3 (I): H 7.957 7.957 7.764 0.193 RESID 4 (V): N 122.674 122.674 117.320 5.354 RESID 4 (V): C 176.221 176.221 176.289 -0.068 RESID 4 (V): CA 62.970 62.970 62.349 0.621 RESID 4 (V): H 7.970 7.970 7.383 0.587 RESID 5 (S): N 117.750 117.750 116.601 1.149 RESID 5 (S): C 174.858 174.858 175.044 -0.186 RESID 5 (S): CA 58.630 58.630 60.821 -2.191 RESID 5 (S): H 8.093 8.093 7.685 0.408 RESID 6 (Q): N 121.961 121.961 115.421 6.540 RESID 6 (Q): C 176.467 176.467 175.967 0.500 RESID 6 (Q): CA 56.226 56.226 56.190 0.037 RESID 6 (Q): H 8.371 8.371 8.479 -0.108 RESID 7 (T): N 115.325 115.325 117.409 -2.084 RESID 7 (T): C 174.752 174.752 175.892 -1.140 RESID 7 (T): H 8.152 8.152 8.179 -0.027 RESID 8 (R): N 122.530 122.530 119.395 3.135 RESID 8 (R): C 176.200 176.200 176.755 -0.555 RESID 8 (R): CA 56.570 56.570 55.418 1.152 RESID 8 (R): H 8.211 8.211 8.266 -0.055 RESID 9 (N): N 119.600 119.600 119.592 0.008 RESID 9 (N): C 177.164 177.164 176.530 0.634 RESID 9 (N): H 8.398 8.398 7.709 0.689 RESID 10 (K): N 121.600 121.600 120.261 1.339 RESID 10 (K): C 176.845 176.845 178.564 -1.719 RESID 10 (K): CA 57.110 57.110 59.090 -1.980 RESID 10 (K): H 8.190 8.190 7.935 0.255 RESID 11 (E): N 120.700 120.700 119.549 1.151 RESID 11 (E): C 176.825 176.825 178.801 -1.976 RESID 11 (E): CA 56.690 56.690 59.196 -2.506 RESID 11 (E): H 8.323 8.323 8.023 0.300 RESID 12 (L): N 122.390 122.390 121.211 1.179 RESID 12 (L): C 177.670 177.670 178.918 -1.248 RESID 12 (L): CA 55.470 55.470 58.173 -2.703 RESID 12 (L): H 8.155 8.155 8.196 -0.041 RESID 13 (L): N 122.570 122.570 117.038 5.532 RESID 13 (L): C 177.510 177.510 178.606 -1.096 RESID 13 (L): CA 55.581 55.581 58.581 -3.000 RESID 13 (L): H 8.220 8.220 8.195 0.025 RESID 14 (D): N 120.780 120.780 120.464 0.316 RESID 14 (D): C 176.480 176.480 178.781 -2.301 RESID 14 (D): CA 54.650 54.650 58.033 -3.384 RESID 14 (D): H 8.243 8.243 8.136 0.107 RESID 15 (K): N 120.900 120.900 119.628 1.272 RESID 15 (K): C 175.580 175.580 178.797 -3.217 RESID 15 (K): H 8.052 8.052 8.033 0.019 RESID 16 (K): N 121.980 121.980 120.236 1.744 RESID 16 (K): C 176.887 176.887 178.992 -2.105 RESID 16 (K): CA 56.334 56.334 58.756 -2.422 RESID 16 (K): H 8.243 8.243 7.892 0.351 RESID 17 (I): N 121.940 121.940 118.790 3.150 RESID 17 (I): H 8.110 8.110 8.323 -0.213 RESID 18 (R): C 176.520 176.520 178.351 -1.831 RESID 19 (S): N 117.150 117.150 115.044 2.106 RESID 19 (S): C 175.167 175.167 176.193 -1.026 RESID 19 (S): CA 58.840 58.840 61.459 -2.619 RESID 19 (S): H 8.396 8.396 7.744 0.652 RESID 20 (E): N 123.176 123.176 122.208 0.968 RESID 20 (E): C 176.921 176.921 178.932 -2.011 RESID 20 (E): CA 56.860 56.860 59.324 -2.463 RESID 20 (E): H 8.478 8.478 7.804 0.674 RESID 21 (I): N 120.550 120.550 115.428 5.122 RESID 21 (I): C 176.550 176.550 177.987 -1.437 RESID 21 (I): CA 61.630 61.630 64.585 -2.955 RESID 21 (I): H 8.080 8.080 7.467 0.613 RESID 22 (E): N 123.685 123.685 120.948 2.737 RESID 22 (E): C 176.109 176.109 178.834 -2.725 RESID 22 (E): H 8.309 8.309 7.693 0.616 RESID 23 (A): N 124.280 124.280 122.391 1.889 RESID 23 (A): C 178.474 178.474 179.749 -1.275 RESID 23 (A): CA 53.406 53.406 55.036 -1.630 RESID 23 (A): H 8.088 8.088 8.229 -0.141 RESID 24 (I): N 120.330 120.330 118.582 1.748 RESID 24 (I): C 176.309 176.309 177.755 -1.446 RESID 24 (I): CA 61.540 61.540 65.072 -3.531 RESID 24 (I): H 7.980 7.980 7.963 0.017 RESID 25 (K): N 124.310 124.310 119.955 4.355 RESID 25 (K): C 176.365 176.365 178.892 -2.527 RESID 25 (K): CA 56.334 56.334 59.037 -2.703 RESID 25 (K): H 8.198 8.198 8.011 0.187 RESID 26 (K): N 122.518 122.518 119.242 3.276 RESID 26 (K): C 176.365 176.365 178.458 -2.093 RESID 26 (K): CA 56.175 56.175 58.381 -2.206 RESID 26 (K): H 8.125 8.125 7.324 0.801 RESID 27 (I): N 122.670 122.670 120.278 2.392 RESID 27 (I): C 176.261 176.261 178.104 -1.843 RESID 27 (I): CA 61.294 61.294 64.231 -2.937 RESID 27 (I): H 8.114 8.114 7.599 0.515 RESID 28 (I): N 125.178 125.178 119.108 6.070 RESID 28 (I): C 175.803 175.803 176.751 -0.948 RESID 28 (I): CA 61.080 61.080 63.381 -2.301 RESID 28 (I): H 8.220 8.220 8.015 0.204 RESID 29 (A): N 127.850 127.850 121.545 6.305 RESID 29 (A): C 177.627 177.627 179.505 -1.878 RESID 29 (A): CA 53.684 53.684 54.748 -1.064 RESID 29 (A): H 8.300 8.300 7.090 1.210 RESID 30 (E): N 120.000 120.000 119.505 0.495 RESID 30 (E): C 176.321 176.321 178.823 -2.502 RESID 30 (E): H 8.258 8.258 7.740 0.518 RESID 31 (F): N 119.128 119.128 117.548 1.580 RESID 31 (F): C 175.180 175.180 178.182 -3.002 RESID 31 (F): CA 57.540 57.540 60.166 -2.626 RESID 31 (F): H 8.061 8.061 7.409 0.652 RESID 32 (D): N 121.800 121.800 119.765 2.035 RESID 32 (D): C 175.894 175.894 178.663 -2.769 RESID 32 (D): CA 54.529 54.529 57.186 -2.657 RESID 32 (D): H 8.275 8.275 7.700 0.575 RESID 33 (V): N 119.648 119.648 119.547 0.101 RESID 33 (V): C 176.268 176.268 178.475 -2.207 RESID 33 (V): CA 62.500 62.500 66.008 -3.508 RESID 33 (V): H 8.059 8.059 7.627 0.432 RESID 34 (V): N 123.882 123.882 119.862 4.020 RESID 34 (V): H 7.774 7.774 8.573 -0.799 RESID 35 (K): N 125.250 125.250 120.114 5.136 RESID 35 (K): C 176.719 176.719 177.359 -0.640 RESID 35 (K): CA 56.502 56.502 58.751 -2.249 RESID 35 (K): H 8.357 8.357 7.556 0.801 RESID 36 (E): N 121.850 121.850 117.707 4.143 RESID 36 (E): C 176.426 176.426 174.959 1.467 RESID 36 (E): H 8.423 8.423 7.885 0.538 RESID 37 (S): N 117.100 117.100 115.396 1.704 RESID 37 (S): C 174.854 174.854 173.961 0.893 RESID 37 (S): CA 58.850 58.850 59.262 -0.412 RESID 37 (S): H 8.362 8.362 7.952 0.410 RESID 38 (V): N 121.625 121.625 125.795 -4.170 RESID 38 (V): C 176.246 176.246 175.054 1.192 RESID 38 (V): CA 63.043 63.043 63.404 -0.361 RESID 38 (V): H 8.225 8.225 7.676 0.549 RESID 39 (N): N 121.150 121.150 125.015 -3.865 RESID 39 (N): C 175.459 175.459 176.482 -1.023 RESID 39 (N): CA 53.568 53.568 53.738 -0.170 RESID 39 (N): H 8.366 8.366 8.205 0.161 RESID 40 (E): N 121.500 121.500 122.657 -1.157 RESID 40 (E): C 175.459 175.459 178.593 -3.134 RESID 40 (E): CA 56.860 56.860 59.910 -3.050 RESID 40 (E): H 8.370 8.370 8.537 -0.167 RESID 41 (L): N 121.950 121.950 119.741 2.209 RESID 41 (L): C 177.939 177.939 178.849 -0.910 RESID 41 (L): CA 56.040 56.040 57.710 -1.670 RESID 41 (L): H 8.152 8.152 8.233 -0.081 RESID 42 (S): N 113.326 113.326 115.357 -2.031 RESID 42 (S): C 174.660 174.660 176.923 -2.263 RESID 42 (S): CA 58.940 58.940 61.292 -2.352 RESID 42 (S): H 8.373 8.373 7.947 0.426 RESID 43 (E): N 121.521 121.521 121.187 0.334 RESID 43 (E): C 177.349 177.349 178.348 -0.999 RESID 43 (E): H 7.329 7.329 8.276 -0.947 RESID 44 (K): N 121.240 121.240 120.329 0.911 RESID 44 (K): C 177.246 177.246 178.328 -1.082 RESID 44 (K): CA 56.397 56.397 59.193 -2.796 RESID 44 (K): H 8.103 8.103 7.772 0.331 RESID 45 (A): N 119.568 119.568 120.420 -0.852 RESID 45 (A): C 177.853 177.853 178.834 -0.981 RESID 45 (A): CA 52.560 52.560 54.653 -2.093 RESID 45 (A): H 8.541 8.541 7.651 0.890 RESID 46 (K): N 115.235 115.235 116.723 -1.488 RESID 46 (K): C 177.110 177.110 178.044 -0.934 RESID 46 (K): CA 56.796 56.796 58.371 -1.575 RESID 46 (K): H 7.257 7.257 7.511 -0.254 RESID 47 (T): N 103.239 103.239 109.281 -6.042 RESID 47 (T): C 173.973 173.973 174.428 -0.455 RESID 47 (T): CA 62.740 62.740 62.251 0.489 RESID 47 (T): H 7.381 7.381 7.437 -0.056 RESID 48 (D): N 122.976 122.976 122.286 0.690 RESID 48 (D): H 8.031 8.031 7.738 0.293 RESID 49 (P): C 178.106 178.106 178.489 -0.383 RESID 49 (P): CA 64.219 64.219 64.911 -0.692 RESID 50 (Q): N 118.351 118.351 118.956 -0.605 RESID 50 (Q): C 176.944 176.944 178.388 -1.444 RESID 50 (Q): CA 56.800 56.800 58.580 -1.780 RESID 50 (Q): H 8.304 8.304 8.037 0.267 RESID 51 (A): N 124.206 124.206 122.018 2.188 RESID 51 (A): C 178.490 178.490 179.244 -0.754 RESID 51 (A): CA 53.424 53.424 54.749 -1.325 RESID 51 (A): H 7.547 7.547 8.932 -1.385 RESID 52 (A): N 118.686 118.686 121.181 -2.495 RESID 52 (A): C 177.953 177.953 179.826 -1.873 RESID 52 (A): H 7.931 7.931 7.637 0.294 RESID 53 (E): N 120.075 120.075 118.149 1.926 RESID 53 (E): H 7.729 7.729 7.811 -0.082 RESID 55 (L): N 123.640 123.640 119.880 3.760 RESID 55 (L): C 177.587 177.587 178.957 -1.370 RESID 55 (L): CA 55.787 55.787 57.379 -1.592 RESID 55 (L): H 8.215 8.215 8.399 -0.184 RESID 56 (N): N 118.520 118.520 118.592 -0.072 RESID 56 (N): C 175.700 175.700 177.851 -2.151 RESID 56 (N): CA 54.132 54.132 56.175 -2.043 RESID 56 (N): H 8.250 8.250 8.201 0.049 RESID 57 (K): N 120.960 120.960 119.715 1.245 RESID 57 (K): C 176.637 176.637 178.813 -2.176 RESID 57 (K): H 8.065 8.065 8.168 -0.103 RESID 58 (L): N 122.610 122.610 120.805 1.805 RESID 58 (L): C 177.433 177.433 178.627 -1.194 RESID 58 (L): CA 55.120 55.120 56.991 -1.871 RESID 58 (L): H 8.135 8.135 8.126 0.009 RESID 59 (I): N 122.045 122.045 117.873 4.172 RESID 59 (I): CA 61.535 61.535 63.682 -2.147 RESID 59 (I): H 8.220 8.220 7.662 0.558 RESID 60 (E): N 124.000 124.000 119.774 4.226 RESID 60 (E): C 177.007 177.007 178.669 -1.662 RESID 60 (E): CA 56.722 56.722 58.628 -1.906 RESID 60 (E): H 8.340 8.340 7.558 0.782 RESID 61 (G): N 110.520 110.520 108.192 2.328 RESID 61 (G): C 174.002 174.002 173.312 0.690 RESID 61 (G): CA 45.405 45.405 44.184 1.221 RESID 61 (G): H 8.557 8.557 7.856 0.701 RESID 62 (Y): N 119.600 119.600 124.189 -4.589 RESID 62 (Y): C 175.940 175.940 176.076 -0.136 RESID 62 (Y): CA 58.108 58.108 56.984 1.123 RESID 62 (Y): H 7.980 7.980 7.736 0.244 RESID 63 (T): N 116.304 116.304 124.163 -7.859 RESID 63 (T): C 173.796 173.796 173.468 0.328 RESID 63 (T): H 8.049 8.049 8.376 -0.327 RESID 64 (Y): N 122.050 122.050 121.143 0.907 RESID 64 (Y): C 176.290 176.290 177.395 -1.105 RESID 64 (Y): CA 58.533 58.533 58.459 0.074 RESID 64 (Y): H 8.133 8.133 7.943 0.190 RESID 65 (G): N 110.456 110.456 107.565 2.891 RESID 65 (G): C 174.340 174.340 175.755 -1.415 RESID 65 (G): CA 45.328 45.328 45.634 -0.306 RESID 65 (G): H 7.747 7.747 8.281 -0.534 RESID 66 (E): N 120.783 120.783 120.985 -0.202 RESID 66 (E): C 176.895 176.895 178.777 -1.882 RESID 66 (E): CA 56.804 56.804 58.787 -1.983 RESID 66 (E): H 8.243 8.243 8.605 -0.362 RESID 67 (E): N 121.587 121.587 120.196 1.391 RESID 67 (E): C 176.340 176.340 178.428 -2.088 RESID 67 (E): H 8.611 8.611 7.986 0.625 RESID 68 (R): N 121.790 121.790 116.705 5.085 RESID 68 (R): C 176.350 176.350 177.745 -1.395 RESID 68 (R): H 8.267 8.267 7.628 0.639 RESID 69 (K): N 118.431 118.431 116.706 1.725 RESID 69 (K): H 7.567 7.567 7.899 -0.332 RESID 70 (L): C 177.338 177.338 177.525 -0.187 RESID 70 (L): CA 55.533 55.533 56.388 -0.855 RESID 71 (Y): N 119.504 119.504 116.593 2.911 RESID 71 (Y): H 7.997 7.997 7.751 0.246 RESID 72 (D): C 176.528 176.528 178.285 -1.757 RESID 72 (D): CA 54.693 54.693 57.742 -3.049 RESID 73 (S): N 117.000 117.000 113.809 3.191 RESID 73 (S): C 174.950 174.950 175.286 -0.336 RESID 73 (S): CA 58.997 58.997 60.363 -1.366 RESID 73 (S): H 8.282 8.282 8.630 -0.348 RESID 74 (A): N 125.422 125.422 123.981 1.441 RESID 74 (A): C 178.389 178.389 179.048 -0.659 RESID 74 (A): CA 53.433 53.433 54.357 -0.924 RESID 74 (A): H 8.339 8.339 7.270 1.069 RESID 75 (L): N 120.019 120.019 119.409 0.610 RESID 75 (L): C 177.954 177.954 178.637 -0.683 RESID 75 (L): CA 55.780 55.780 57.149 -1.369 RESID 75 (L): H 7.948 7.948 7.571 0.377 RESID 76 (S): N 113.321 113.321 114.604 -1.283 RESID 76 (S): C 174.784 174.784 176.680 -1.896 RESID 76 (S): CA 59.173 59.173 61.939 -2.766 RESID 76 (S): H 7.951 7.951 7.841 0.110 RESID 77 (K): N 122.710 122.710 121.405 1.305 RESID 77 (K): C 176.734 176.734 178.768 -2.034 RESID 77 (K): CA 58.390 58.390 59.220 -0.830 RESID 77 (K): H 8.170 8.170 7.389 0.781 RESID 78 (I): N 121.521 121.521 118.842 2.679 RESID 78 (I): C 176.512 176.512 178.256 -1.744 RESID 78 (I): H 8.160 8.160 7.199 0.961 RESID 79 (E): N 123.840 123.840 120.834 3.006 RESID 79 (E): CA 55.478 55.478 59.613 -4.135 RESID 79 (E): H 8.360 8.360 8.031 0.329 RESID 80 (K): N 122.143 122.143 119.577 2.566 RESID 80 (K): C 176.937 176.937 178.853 -1.916 RESID 80 (K): CA 56.500 56.500 59.522 -3.022 RESID 80 (K): H 8.231 8.231 7.586 0.645 RESID 81 (L): N 122.095 122.095 121.610 0.485 RESID 81 (L): C 177.531 177.531 178.544 -1.013 RESID 81 (L): H 8.050 8.050 7.269 0.781 RESID 82 (I): N 120.609 120.609 118.720 1.889 RESID 82 (I): CA 61.360 61.360 65.484 -4.124 RESID 82 (I): H 8.000 8.000 7.780 0.220 RESID 83 (E): N 124.611 124.611 120.098 4.513 RESID 83 (E): C 177.298 177.298 179.357 -2.059 RESID 83 (E): H 8.380 8.380 8.195 0.185 RESID 84 (T): N 115.107 115.107 116.042 -0.935 RESID 84 (T): C 174.400 174.400 175.607 -1.207 RESID 84 (T): CA 62.659 62.659 66.055 -3.396 RESID 84 (T): H 8.064 8.064 8.064 -0.000 RESID 85 (L): N 124.150 124.150 120.369 3.781 RESID 85 (L): C 177.120 177.120 176.449 0.671 RESID 85 (L): CA 55.020 55.020 54.946 0.074 RESID 85 (L): H 8.238 8.238 7.460 0.778 RESID 86 (S): N 114.913 114.913 115.090 -0.177 RESID 86 (S): H 7.678 7.678 7.515 0.163 RESID 87 (P): CA 63.550 63.550 63.118 0.431 RESID 88 (A): N 123.767 123.767 119.299 4.468 RESID 88 (A): C 178.131 178.131 176.392 1.739 RESID 88 (A): CA 52.878 52.878 53.072 -0.194 RESID 88 (A): H 8.342 8.342 8.234 0.108 RESID 89 (R): N 119.159 119.159 120.862 -1.703 RESID 89 (R): C 176.620 176.620 175.023 1.597 RESID 89 (R): H 8.133 8.133 8.708 -0.575 RESID 90 (S): N 116.910 116.910 116.840 0.070 RESID 90 (S): C 174.887 174.887 173.144 1.743 RESID 90 (S): H 8.322 8.322 8.299 0.023 RESID 91 (K): N 123.457 123.457 122.129 1.328 RESID 91 (K): C 176.970 176.970 177.171 -0.201 RESID 91 (K): H 8.396 8.396 8.414 -0.018 RESID 92 (S): N 116.692 116.692 122.952 -6.260 RESID 92 (S): C 174.573 174.573 175.683 -1.110 RESID 92 (S): CA 58.600 58.600 59.537 -0.937 RESID 92 (S): H 8.297 8.297 8.836 -0.539 RESID 93 (Q): N 121.916 121.916 119.724 2.192 RESID 93 (Q): C 175.971 175.971 174.429 1.542 RESID 93 (Q): H 8.325 8.325 7.992 0.333 RESID 94 (S): N 117.385 117.385 116.276 1.109 RESID 94 (S): C 173.940 173.940 173.513 0.427 RESID 94 (S): CA 58.520 58.520 58.852 -0.332 RESID 94 (S): H 8.352 8.352 8.436 -0.084 RESID 95 (T): N 120.756 120.756 116.350 4.406 RESID 95 (T): H 7.805 7.805 8.320 -0.515 RESID 99 (R): C 176.250 176.250 175.210 1.040 RESID 99 (R): CA 56.157 56.157 56.313 -0.156 RESID 100 (N): N 118.482 118.482 118.960 -0.478 RESID 100 (N): H 8.272 8.272 8.519 -0.247 RESID 101 (R): C 176.280 176.280 175.745 0.535 RESID 102 (N): N 118.688 118.688 121.785 -3.097 RESID 102 (N): C 174.996 174.996 174.750 0.246 RESID 102 (N): CA 53.609 53.609 53.280 0.329 RESID 102 (N): H 8.424 8.424 8.735 -0.311 RESID 103 (N): N 118.865 118.865 117.453 1.412 RESID 103 (N): C 175.040 175.040 174.561 0.479 RESID 103 (N): CA 53.812 53.812 53.716 0.096 RESID 103 (N): H 8.282 8.282 8.317 -0.035 RESID 104 (R): N 120.875 120.875 114.525 6.350 RESID 104 (R): H 8.140 8.140 8.162 -0.022 RESID 106 (I): C 175.408 175.408 175.947 -0.539 RESID 106 (I): CA 61.395 61.395 61.942 -0.547 N HA C CA CB H RESID 3 (I): -1.546 ----- 0.904 -1.471 ----- 0.193 RESID 4 (V): 5.354 ----- -0.068 0.621 ----- 0.587 RESID 5 (S): 1.149 ----- -0.186 -2.191 ----- 0.408 RESID 6 (Q): 6.540 ----- 0.500 0.037 ----- -0.108 RESID 7 (T): -2.084 ----- -1.140 ----- ----- -0.027 RESID 8 (R): 3.135 ----- -0.555 1.152 ----- -0.055 RESID 9 (N): 0.008 ----- 0.634 ----- ----- 0.689 RESID 10 (K): 1.339 ----- -1.719 -1.980 ----- 0.255 RESID 11 (E): 1.151 ----- -1.976 -2.506 ----- 0.300 RESID 12 (L): 1.179 ----- -1.248 -2.703 ----- -0.041 RESID 13 (L): 5.532 ----- -1.096 -3.000 ----- 0.025 RESID 14 (D): 0.316 ----- -2.301 -3.384 ----- 0.107 RESID 15 (K): 1.272 ----- -3.217 ----- ----- 0.019 RESID 16 (K): 1.744 ----- -2.105 -2.422 ----- 0.351 RESID 17 (I): 3.150 ----- ----- ----- ----- -0.213 RESID 18 (R): ----- ----- -1.831 ----- ----- ----- RESID 19 (S): 2.106 ----- -1.026 -2.619 ----- 0.652 RESID 20 (E): 0.968 ----- -2.011 -2.463 ----- 0.674 RESID 21 (I): 5.122 ----- -1.437 -2.955 ----- 0.613 RESID 22 (E): 2.737 ----- -2.725 ----- ----- 0.616 RESID 23 (A): 1.889 ----- -1.275 -1.630 ----- -0.141 RESID 24 (I): 1.748 ----- -1.446 -3.531 ----- 0.017 RESID 25 (K): 4.355 ----- -2.527 -2.703 ----- 0.187 RESID 26 (K): 3.276 ----- -2.093 -2.206 ----- 0.801 RESID 27 (I): 2.392 ----- -1.843 -2.937 ----- 0.515 RESID 28 (I): 6.070 ----- -0.948 -2.301 ----- 0.204 RESID 29 (A): 6.305 ----- -1.878 -1.064 ----- 1.210 RESID 30 (E): 0.495 ----- -2.502 ----- ----- 0.518 RESID 31 (F): 1.580 ----- -3.002 -2.626 ----- 0.652 RESID 32 (D): 2.035 ----- -2.769 -2.657 ----- 0.575 RESID 33 (V): 0.101 ----- -2.207 -3.508 ----- 0.432 RESID 34 (V): 4.020 ----- ----- ----- ----- -0.799 RESID 35 (K): 5.136 ----- -0.640 -2.249 ----- 0.801 RESID 36 (E): 4.143 ----- 1.467 ----- ----- 0.538 RESID 37 (S): 1.704 ----- 0.893 -0.412 ----- 0.410 RESID 38 (V): -4.170 ----- 1.192 -0.361 ----- 0.549 RESID 39 (N): -3.865 ----- -1.023 -0.170 ----- 0.161 RESID 40 (E): -1.157 ----- -3.134 -3.050 ----- -0.167 RESID 41 (L): 2.209 ----- -0.910 -1.670 ----- -0.081 RESID 42 (S): -2.031 ----- -2.263 -2.352 ----- 0.426 RESID 43 (E): 0.334 ----- -0.999 ----- ----- -0.947 RESID 44 (K): 0.911 ----- -1.082 -2.796 ----- 0.331 RESID 45 (A): -0.852 ----- -0.981 -2.093 ----- 0.890 RESID 46 (K): -1.488 ----- -0.934 -1.575 ----- -0.254 RESID 47 (T): -6.042 ----- -0.455 0.489 ----- -0.056 RESID 48 (D): 0.690 ----- ----- ----- ----- 0.293 RESID 49 (P): ----- ----- -0.383 -0.692 ----- ----- RESID 50 (Q): -0.605 ----- -1.444 -1.780 ----- 0.267 RESID 51 (A): 2.188 ----- -0.754 -1.325 ----- -1.385 RESID 52 (A): -2.495 ----- -1.873 ----- ----- 0.294 RESID 53 (E): 1.926 ----- ----- ----- ----- -0.082 RESID 55 (L): 3.760 ----- -1.370 -1.592 ----- -0.184 RESID 56 (N): -0.072 ----- -2.151 -2.043 ----- 0.049 RESID 57 (K): 1.245 ----- -2.176 ----- ----- -0.103 RESID 58 (L): 1.805 ----- -1.194 -1.871 ----- 0.009 RESID 59 (I): 4.172 ----- ----- -2.147 ----- 0.558 RESID 60 (E): 4.226 ----- -1.662 -1.906 ----- 0.782 RESID 61 (G): 2.328 ----- 0.690 1.221 ----- 0.701 RESID 62 (Y): -4.589 ----- -0.136 1.123 ----- 0.244 RESID 63 (T): -7.859 ----- 0.328 ----- ----- -0.327 RESID 64 (Y): 0.907 ----- -1.105 0.074 ----- 0.190 RESID 65 (G): 2.891 ----- -1.415 -0.306 ----- -0.534 RESID 66 (E): -0.202 ----- -1.882 -1.983 ----- -0.362 RESID 67 (E): 1.391 ----- -2.088 ----- ----- 0.625 RESID 68 (R): 5.085 ----- -1.395 ----- ----- 0.639 RESID 69 (K): 1.725 ----- ----- ----- ----- -0.332 RESID 70 (L): ----- ----- -0.187 -0.855 ----- ----- RESID 71 (Y): 2.911 ----- ----- ----- ----- 0.246 RESID 72 (D): ----- ----- -1.757 -3.049 ----- ----- RESID 73 (S): 3.191 ----- -0.336 -1.366 ----- -0.348 RESID 74 (A): 1.441 ----- -0.659 -0.924 ----- 1.069 RESID 75 (L): 0.610 ----- -0.683 -1.369 ----- 0.377 RESID 76 (S): -1.283 ----- -1.896 -2.766 ----- 0.110 RESID 77 (K): 1.305 ----- -2.034 -0.830 ----- 0.781 RESID 78 (I): 2.679 ----- -1.744 ----- ----- 0.961 RESID 79 (E): 3.006 ----- ----- -4.135 ----- 0.329 RESID 80 (K): 2.566 ----- -1.916 -3.022 ----- 0.645 RESID 81 (L): 0.485 ----- -1.013 ----- ----- 0.781 RESID 82 (I): 1.889 ----- ----- -4.124 ----- 0.220 RESID 83 (E): 4.513 ----- -2.059 ----- ----- 0.185 RESID 84 (T): -0.935 ----- -1.207 -3.396 ----- -0.000 RESID 85 (L): 3.781 ----- 0.671 0.074 ----- 0.778 RESID 86 (S): -0.177 ----- ----- ----- ----- 0.163 RESID 87 (P): ----- ----- ----- 0.431 ----- ----- RESID 88 (A): 4.468 ----- 1.739 -0.194 ----- 0.108 RESID 89 (R): -1.703 ----- 1.597 ----- ----- -0.575 RESID 90 (S): 0.070 ----- 1.743 ----- ----- 0.023 RESID 91 (K): 1.328 ----- -0.201 ----- ----- -0.018 RESID 92 (S): -6.260 ----- -1.110 -0.937 ----- -0.539 RESID 93 (Q): 2.192 ----- 1.542 ----- ----- 0.333 RESID 94 (S): 1.109 ----- 0.427 -0.332 ----- -0.084 RESID 95 (T): 4.406 ----- ----- ----- ----- -0.515 RESID 99 (R): ----- ----- 1.040 -0.156 ----- ----- RESID 100 (N): -0.478 ----- ----- ----- ----- -0.247 RESID 101 (R): ----- ----- 0.535 ----- ----- ----- RESID 102 (N): -3.097 ----- 0.246 0.329 ----- -0.311 RESID 103 (N): 1.412 ----- 0.479 0.096 ----- -0.035 RESID 104 (R): 6.350 ----- ----- ----- ----- -0.022 RESID 106 (I): ----- ----- -0.539 -0.547 ----- ----- DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 92 Average Difference: -1.286 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.542 ppm Count: 86 Average Difference: 0.963 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 2.056 ppm Count: 69 Average Difference: 1.574 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 92 Average Difference: -0.182 +/- 0.464 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 117.233 -0.929 RESID 2 (S): C 174.710 174.710 174.902 -0.192 RESID 2 (S): CA 58.908 58.908 59.004 -0.096 RESID 2 (S): H 8.003 8.003 8.425 -0.422 RESID 3 (I): N 122.062 122.062 124.137 -2.075 RESID 3 (I): C 176.750 176.750 177.337 -0.587 RESID 3 (I): CA 61.786 61.786 62.536 -0.750 RESID 3 (I): H 7.957 7.957 8.271 -0.314 RESID 4 (V): N 122.674 122.674 121.503 1.171 RESID 4 (V): C 176.221 176.221 176.862 -0.641 RESID 4 (V): CA 62.970 62.970 64.704 -1.734 RESID 4 (V): H 7.970 7.970 8.105 -0.135 RESID 5 (S): N 117.750 117.750 114.943 2.807 RESID 5 (S): C 174.858 174.858 175.936 -1.078 RESID 5 (S): CA 58.630 58.630 61.278 -2.647 RESID 5 (S): H 8.093 8.093 7.811 0.282 RESID 6 (Q): N 121.961 121.961 120.520 1.441 RESID 6 (Q): C 176.467 176.467 177.173 -0.706 RESID 6 (Q): CA 56.226 56.226 56.439 -0.213 RESID 6 (Q): H 8.371 8.371 7.488 0.883 RESID 7 (T): N 115.325 115.325 111.540 3.785 RESID 7 (T): C 174.752 174.752 175.615 -0.863 RESID 7 (T): H 8.152 8.152 7.622 0.530 RESID 8 (R): N 122.530 122.530 118.825 3.705 RESID 8 (R): C 176.200 176.200 177.786 -1.586 RESID 8 (R): CA 56.570 56.570 56.296 0.274 RESID 8 (R): H 8.211 8.211 7.421 0.790 RESID 9 (N): N 119.600 119.600 118.937 0.663 RESID 9 (N): C 177.164 177.164 176.781 0.383 RESID 9 (N): H 8.398 8.398 7.766 0.632 RESID 10 (K): N 121.600 121.600 120.349 1.251 RESID 10 (K): C 176.845 176.845 178.451 -1.606 RESID 10 (K): CA 57.110 57.110 59.510 -2.400 RESID 10 (K): H 8.190 8.190 8.201 -0.011 RESID 11 (E): N 120.700 120.700 120.027 0.673 RESID 11 (E): C 176.825 176.825 178.943 -2.118 RESID 11 (E): CA 56.690 56.690 59.414 -2.724 RESID 11 (E): H 8.323 8.323 7.733 0.590 RESID 12 (L): N 122.390 122.390 120.640 1.750 RESID 12 (L): C 177.670 177.670 178.921 -1.251 RESID 12 (L): CA 55.470 55.470 58.300 -2.830 RESID 12 (L): H 8.155 8.155 7.985 0.170 RESID 13 (L): N 122.570 122.570 115.888 6.682 RESID 13 (L): C 177.510 177.510 178.808 -1.298 RESID 13 (L): CA 55.581 55.581 58.084 -2.503 RESID 13 (L): H 8.220 8.220 7.472 0.748 RESID 14 (D): N 120.780 120.780 121.394 -0.614 RESID 14 (D): C 176.480 176.480 178.791 -2.311 RESID 14 (D): CA 54.650 54.650 58.277 -3.627 RESID 14 (D): H 8.243 8.243 8.763 -0.520 RESID 15 (K): N 120.900 120.900 119.037 1.863 RESID 15 (K): C 175.580 175.580 178.969 -3.389 RESID 15 (K): H 8.052 8.052 8.126 -0.074 RESID 16 (K): N 121.980 121.980 120.622 1.358 RESID 16 (K): C 176.887 176.887 178.826 -1.939 RESID 16 (K): CA 56.334 56.334 58.808 -2.474 RESID 16 (K): H 8.243 8.243 7.452 0.791 RESID 17 (I): N 121.940 121.940 119.050 2.890 RESID 17 (I): H 8.110 8.110 8.084 0.026 RESID 18 (R): C 176.520 176.520 178.379 -1.859 RESID 19 (S): N 117.150 117.150 114.555 2.595 RESID 19 (S): C 175.167 175.167 176.249 -1.082 RESID 19 (S): CA 58.840 58.840 61.568 -2.728 RESID 19 (S): H 8.396 8.396 7.767 0.629 RESID 20 (E): N 123.176 123.176 122.234 0.942 RESID 20 (E): C 176.921 176.921 178.911 -1.990 RESID 20 (E): CA 56.860 56.860 59.262 -2.402 RESID 20 (E): H 8.478 8.478 7.793 0.685 RESID 21 (I): N 120.550 120.550 114.997 5.553 RESID 21 (I): C 176.550 176.550 178.303 -1.753 RESID 21 (I): CA 61.630 61.630 64.538 -2.908 RESID 21 (I): H 8.080 8.080 7.539 0.541 RESID 22 (E): N 123.685 123.685 120.566 3.119 RESID 22 (E): C 176.109 176.109 178.693 -2.584 RESID 22 (E): H 8.309 8.309 7.651 0.658 RESID 23 (A): N 124.280 124.280 123.065 1.215 RESID 23 (A): C 178.474 178.474 179.680 -1.206 RESID 23 (A): CA 53.406 53.406 55.069 -1.663 RESID 23 (A): H 8.088 8.088 8.310 -0.222 RESID 24 (I): N 120.330 120.330 118.361 1.969 RESID 24 (I): C 176.309 176.309 177.652 -1.343 RESID 24 (I): CA 61.540 61.540 65.351 -3.811 RESID 24 (I): H 7.980 7.980 8.567 -0.587 RESID 25 (K): N 124.310 124.310 119.843 4.467 RESID 25 (K): C 176.365 176.365 178.491 -2.126 RESID 25 (K): CA 56.334 56.334 59.022 -2.688 RESID 25 (K): H 8.198 8.198 7.697 0.501 RESID 26 (K): N 122.518 122.518 118.573 3.945 RESID 26 (K): C 176.365 176.365 178.602 -2.237 RESID 26 (K): CA 56.175 56.175 58.158 -1.983 RESID 26 (K): H 8.125 8.125 7.298 0.827 RESID 27 (I): N 122.670 122.670 119.652 3.018 RESID 27 (I): C 176.261 176.261 178.539 -2.278 RESID 27 (I): CA 61.294 61.294 63.639 -2.345 RESID 27 (I): H 8.114 8.114 7.922 0.192 RESID 28 (I): N 125.178 125.178 120.594 4.584 RESID 28 (I): C 175.803 175.803 175.946 -0.143 RESID 28 (I): CA 61.080 61.080 63.190 -2.110 RESID 28 (I): H 8.220 8.220 7.908 0.312 RESID 29 (A): N 127.850 127.850 118.735 9.115 RESID 29 (A): C 177.627 177.627 177.790 -0.163 RESID 29 (A): CA 53.684 53.684 52.470 1.214 RESID 29 (A): H 8.300 8.300 7.096 1.204 RESID 30 (E): N 120.000 120.000 117.971 2.029 RESID 30 (E): C 176.321 176.321 177.841 -1.520 RESID 30 (E): H 8.258 8.258 7.657 0.601 RESID 31 (F): N 119.128 119.128 119.575 -0.447 RESID 31 (F): C 175.180 175.180 177.527 -2.347 RESID 31 (F): CA 57.540 57.540 62.517 -4.978 RESID 31 (F): H 8.061 8.061 7.501 0.560 RESID 32 (D): N 121.800 121.800 117.992 3.808 RESID 32 (D): C 175.894 175.894 178.124 -2.230 RESID 32 (D): CA 54.529 54.529 57.215 -2.686 RESID 32 (D): H 8.275 8.275 8.657 -0.382 RESID 33 (V): N 119.648 119.648 119.803 -0.155 RESID 33 (V): C 176.268 176.268 177.776 -1.508 RESID 33 (V): CA 62.500 62.500 65.238 -2.738 RESID 33 (V): H 8.059 8.059 7.711 0.348 RESID 34 (V): N 123.882 123.882 117.766 6.116 RESID 34 (V): H 7.774 7.774 7.672 0.102 RESID 35 (K): N 125.250 125.250 120.373 4.877 RESID 35 (K): C 176.719 176.719 178.011 -1.292 RESID 35 (K): CA 56.502 56.502 59.099 -2.597 RESID 35 (K): H 8.357 8.357 8.283 0.074 RESID 36 (E): N 121.850 121.850 115.667 6.183 RESID 36 (E): C 176.426 176.426 177.762 -1.336 RESID 36 (E): H 8.423 8.423 7.906 0.517 RESID 37 (S): N 117.100 117.100 114.888 2.212 RESID 37 (S): C 174.854 174.854 175.347 -0.493 RESID 37 (S): CA 58.850 58.850 60.297 -1.447 RESID 37 (S): H 8.362 8.362 7.591 0.771 RESID 38 (V): N 121.625 121.625 123.037 -1.412 RESID 38 (V): C 176.246 176.246 174.454 1.792 RESID 38 (V): CA 63.043 63.043 63.812 -0.769 RESID 38 (V): H 8.225 8.225 7.810 0.415 RESID 39 (N): N 121.150 121.150 124.962 -3.812 RESID 39 (N): C 175.459 175.459 175.612 -0.153 RESID 39 (N): CA 53.568 53.568 53.886 -0.318 RESID 39 (N): H 8.366 8.366 8.040 0.326 RESID 40 (E): N 121.500 121.500 121.398 0.102 RESID 40 (E): C 175.459 175.459 175.526 -0.067 RESID 40 (E): CA 56.860 56.860 56.770 0.090 RESID 40 (E): H 8.370 8.370 8.559 -0.189 RESID 41 (L): N 121.950 121.950 122.574 -0.624 RESID 41 (L): C 177.939 177.939 177.944 -0.005 RESID 41 (L): CA 56.040 56.040 55.695 0.345 RESID 41 (L): H 8.152 8.152 8.102 0.050 RESID 42 (S): N 113.326 113.326 116.331 -3.005 RESID 42 (S): C 174.660 174.660 175.584 -0.924 RESID 42 (S): CA 58.940 58.940 61.130 -2.190 RESID 42 (S): H 8.373 8.373 8.354 0.019 RESID 43 (E): N 121.521 121.521 122.274 -0.753 RESID 43 (E): C 177.349 177.349 178.870 -1.521 RESID 43 (E): H 7.329 7.329 8.686 -1.357 RESID 44 (K): N 121.240 121.240 119.698 1.542 RESID 44 (K): C 177.246 177.246 178.384 -1.138 RESID 44 (K): CA 56.397 56.397 58.883 -2.486 RESID 44 (K): H 8.103 8.103 7.555 0.548 RESID 45 (A): N 119.568 119.568 120.190 -0.622 RESID 45 (A): C 177.853 177.853 179.113 -1.260 RESID 45 (A): CA 52.560 52.560 54.806 -2.246 RESID 45 (A): H 8.541 8.541 7.446 1.095 RESID 46 (K): N 115.235 115.235 116.442 -1.207 RESID 46 (K): C 177.110 177.110 178.624 -1.514 RESID 46 (K): CA 56.796 56.796 58.427 -1.631 RESID 46 (K): H 7.257 7.257 7.585 -0.328 RESID 47 (T): N 103.239 103.239 108.081 -4.842 RESID 47 (T): C 173.973 173.973 174.601 -0.628 RESID 47 (T): CA 62.740 62.740 62.569 0.171 RESID 47 (T): H 7.381 7.381 7.508 -0.127 RESID 48 (D): N 122.976 122.976 122.289 0.687 RESID 48 (D): H 8.031 8.031 7.658 0.373 RESID 49 (P): C 178.106 178.106 178.586 -0.480 RESID 49 (P): CA 64.219 64.219 64.818 -0.599 RESID 50 (Q): N 118.351 118.351 118.926 -0.575 RESID 50 (Q): C 176.944 176.944 178.309 -1.365 RESID 50 (Q): CA 56.800 56.800 58.496 -1.696 RESID 50 (Q): H 8.304 8.304 8.271 0.033 RESID 51 (A): N 124.206 124.206 121.960 2.246 RESID 51 (A): C 178.490 178.490 179.236 -0.746 RESID 51 (A): CA 53.424 53.424 54.754 -1.330 RESID 51 (A): H 7.547 7.547 8.575 -1.028 RESID 52 (A): N 118.686 118.686 120.497 -1.811 RESID 52 (A): C 177.953 177.953 179.335 -1.382 RESID 52 (A): H 7.931 7.931 7.859 0.072 RESID 53 (E): N 120.075 120.075 118.442 1.633 RESID 53 (E): H 7.729 7.729 7.780 -0.051 RESID 55 (L): N 123.640 123.640 119.345 4.295 RESID 55 (L): C 177.587 177.587 178.648 -1.061 RESID 55 (L): CA 55.787 55.787 57.306 -1.518 RESID 55 (L): H 8.215 8.215 8.473 -0.258 RESID 56 (N): N 118.520 118.520 116.544 1.976 RESID 56 (N): C 175.700 175.700 175.899 -0.199 RESID 56 (N): CA 54.132 54.132 55.069 -0.937 RESID 56 (N): H 8.250 8.250 8.070 0.180 RESID 57 (K): N 120.960 120.960 119.677 1.283 RESID 57 (K): C 176.637 176.637 175.176 1.461 RESID 57 (K): H 8.065 8.065 8.128 -0.063 RESID 58 (L): N 122.610 122.610 127.162 -4.552 RESID 58 (L): C 177.433 177.433 176.840 0.593 RESID 58 (L): CA 55.120 55.120 55.146 -0.026 RESID 58 (L): H 8.135 8.135 8.949 -0.814 RESID 59 (I): N 122.045 122.045 123.513 -1.468 RESID 59 (I): CA 61.535 61.535 61.348 0.187 RESID 59 (I): H 8.220 8.220 7.973 0.247 RESID 60 (E): N 124.000 124.000 119.711 4.289 RESID 60 (E): C 177.007 177.007 176.218 0.789 RESID 60 (E): CA 56.722 56.722 55.790 0.932 RESID 60 (E): H 8.340 8.340 7.664 0.676 RESID 61 (G): N 110.520 110.520 111.088 -0.568 RESID 61 (G): C 174.002 174.002 173.949 0.053 RESID 61 (G): CA 45.405 45.405 45.362 0.043 RESID 61 (G): H 8.557 8.557 8.843 -0.286 RESID 62 (Y): N 119.600 119.600 120.016 -0.416 RESID 62 (Y): C 175.940 175.940 176.591 -0.651 RESID 62 (Y): CA 58.108 58.108 57.645 0.463 RESID 62 (Y): H 7.980 7.980 8.190 -0.210 RESID 63 (T): N 116.304 116.304 114.926 1.378 RESID 63 (T): C 173.796 173.796 174.678 -0.882 RESID 63 (T): H 8.049 8.049 7.628 0.421 RESID 64 (Y): N 122.050 122.050 121.356 0.694 RESID 64 (Y): C 176.290 176.290 174.501 1.789 RESID 64 (Y): CA 58.533 58.533 58.005 0.528 RESID 64 (Y): H 8.133 8.133 7.981 0.152 RESID 65 (G): N 110.456 110.456 112.488 -2.032 RESID 65 (G): C 174.340 174.340 175.084 -0.744 RESID 65 (G): CA 45.328 45.328 45.754 -0.426 RESID 65 (G): H 7.747 7.747 8.329 -0.582 RESID 66 (E): N 120.783 120.783 121.114 -0.331 RESID 66 (E): C 176.895 176.895 176.497 0.398 RESID 66 (E): CA 56.804 56.804 57.858 -1.054 RESID 66 (E): H 8.243 8.243 8.221 0.022 RESID 67 (E): N 121.587 121.587 117.776 3.811 RESID 67 (E): C 176.340 176.340 175.319 1.021 RESID 67 (E): H 8.611 8.611 7.822 0.789 RESID 68 (R): N 121.790 121.790 122.886 -1.096 RESID 68 (R): C 176.350 176.350 176.101 0.249 RESID 68 (R): H 8.267 8.267 8.722 -0.455 RESID 69 (K): N 118.431 118.431 122.763 -4.332 RESID 69 (K): H 7.567 7.567 8.571 -1.004 RESID 70 (L): C 177.338 177.338 177.914 -0.576 RESID 70 (L): CA 55.533 55.533 56.928 -1.395 RESID 71 (Y): N 119.504 119.504 114.385 5.119 RESID 71 (Y): H 7.997 7.997 7.754 0.243 RESID 72 (D): C 176.528 176.528 178.330 -1.802 RESID 72 (D): CA 54.693 54.693 56.905 -2.212 RESID 73 (S): N 117.000 117.000 115.259 1.741 RESID 73 (S): C 174.950 174.950 175.919 -0.969 RESID 73 (S): CA 58.997 58.997 61.279 -2.282 RESID 73 (S): H 8.282 8.282 7.854 0.428 RESID 74 (A): N 125.422 125.422 124.785 0.637 RESID 74 (A): C 178.389 178.389 179.467 -1.078 RESID 74 (A): CA 53.433 53.433 54.774 -1.341 RESID 74 (A): H 8.339 8.339 7.339 1.000 RESID 75 (L): N 120.019 120.019 119.193 0.826 RESID 75 (L): C 177.954 177.954 178.880 -0.926 RESID 75 (L): CA 55.780 55.780 57.458 -1.678 RESID 75 (L): H 7.948 7.948 7.705 0.243 RESID 76 (S): N 113.321 113.321 115.285 -1.964 RESID 76 (S): C 174.784 174.784 176.975 -2.191 RESID 76 (S): CA 59.173 59.173 61.716 -2.543 RESID 76 (S): H 7.951 7.951 7.708 0.243 RESID 77 (K): N 122.710 122.710 121.829 0.881 RESID 77 (K): C 176.734 176.734 179.112 -2.378 RESID 77 (K): CA 58.390 58.390 59.227 -0.837 RESID 77 (K): H 8.170 8.170 7.478 0.692 RESID 78 (I): N 121.521 121.521 119.908 1.613 RESID 78 (I): C 176.512 176.512 178.030 -1.518 RESID 78 (I): H 8.160 8.160 7.943 0.217 RESID 79 (E): N 123.840 123.840 120.646 3.194 RESID 79 (E): CA 55.478 55.478 59.824 -4.346 RESID 79 (E): H 8.360 8.360 8.406 -0.046 RESID 80 (K): N 122.143 122.143 119.866 2.277 RESID 80 (K): C 176.937 176.937 179.088 -2.151 RESID 80 (K): CA 56.500 56.500 59.270 -2.770 RESID 80 (K): H 8.231 8.231 7.723 0.508 RESID 81 (L): N 122.095 122.095 121.283 0.812 RESID 81 (L): C 177.531 177.531 178.680 -1.149 RESID 81 (L): H 8.050 8.050 7.580 0.470 RESID 82 (I): N 120.609 120.609 117.824 2.785 RESID 82 (I): CA 61.360 61.360 64.889 -3.529 RESID 82 (I): H 8.000 8.000 7.139 0.861 RESID 83 (E): N 124.611 124.611 120.129 4.482 RESID 83 (E): C 177.298 177.298 178.185 -0.887 RESID 83 (E): H 8.380 8.380 8.018 0.362 RESID 84 (T): N 115.107 115.107 113.958 1.149 RESID 84 (T): C 174.400 174.400 175.287 -0.887 RESID 84 (T): CA 62.659 62.659 64.929 -2.270 RESID 84 (T): H 8.064 8.064 7.895 0.169 RESID 85 (L): N 124.150 124.150 120.071 4.079 RESID 85 (L): C 177.120 177.120 177.007 0.113 RESID 85 (L): CA 55.020 55.020 55.393 -0.373 RESID 85 (L): H 8.238 8.238 7.178 1.060 RESID 86 (S): N 114.913 114.913 114.973 -0.060 RESID 86 (S): H 7.678 7.678 7.461 0.217 RESID 87 (P): CA 63.550 63.550 63.880 -0.330 RESID 88 (A): N 123.767 123.767 120.174 3.593 RESID 88 (A): C 178.131 178.131 176.988 1.143 RESID 88 (A): CA 52.878 52.878 52.944 -0.066 RESID 88 (A): H 8.342 8.342 7.907 0.435 RESID 89 (R): N 119.159 119.159 119.349 -0.190 RESID 89 (R): C 176.620 176.620 175.644 0.976 RESID 89 (R): H 8.133 8.133 8.330 -0.197 RESID 90 (S): N 116.910 116.910 117.565 -0.655 RESID 90 (S): C 174.887 174.887 174.124 0.763 RESID 90 (S): H 8.322 8.322 8.395 -0.073 RESID 91 (K): N 123.457 123.457 126.277 -2.820 RESID 91 (K): C 176.970 176.970 175.582 1.388 RESID 91 (K): H 8.396 8.396 8.361 0.035 RESID 92 (S): N 116.692 116.692 117.135 -0.443 RESID 92 (S): C 174.573 174.573 174.700 -0.127 RESID 92 (S): CA 58.600 58.600 57.537 1.063 RESID 92 (S): H 8.297 8.297 8.367 -0.070 RESID 93 (Q): N 121.916 121.916 123.231 -1.315 RESID 93 (Q): C 175.971 175.971 175.475 0.496 RESID 93 (Q): H 8.325 8.325 8.690 -0.365 RESID 94 (S): N 117.385 117.385 116.028 1.357 RESID 94 (S): C 173.940 173.940 174.118 -0.178 RESID 94 (S): CA 58.520 58.520 59.840 -1.321 RESID 94 (S): H 8.352 8.352 8.422 -0.070 RESID 95 (T): N 120.756 120.756 115.867 4.889 RESID 95 (T): H 7.805 7.805 8.088 -0.283 RESID 99 (R): C 176.250 176.250 175.240 1.010 RESID 99 (R): CA 56.157 56.157 56.284 -0.127 RESID 100 (N): N 118.482 118.482 120.841 -2.359 RESID 100 (N): H 8.272 8.272 8.681 -0.409 RESID 101 (R): C 176.280 176.280 174.827 1.453 RESID 102 (N): N 118.688 118.688 123.056 -4.368 RESID 102 (N): C 174.996 174.996 175.327 -0.331 RESID 102 (N): CA 53.609 53.609 53.679 -0.070 RESID 102 (N): H 8.424 8.424 8.782 -0.358 RESID 103 (N): N 118.865 118.865 117.705 1.160 RESID 103 (N): C 175.040 175.040 174.039 1.001 RESID 103 (N): CA 53.812 53.812 53.791 0.021 RESID 103 (N): H 8.282 8.282 8.662 -0.380 RESID 104 (R): N 120.875 120.875 115.127 5.748 RESID 104 (R): H 8.140 8.140 8.002 0.138 RESID 106 (I): C 175.408 175.408 175.971 -0.563 RESID 106 (I): CA 61.395 61.395 62.027 -0.632 N HA C CA CB H RESID 3 (I): -2.075 ----- -0.587 -0.750 ----- -0.314 RESID 4 (V): 1.171 ----- -0.641 -1.734 ----- -0.135 RESID 5 (S): 2.807 ----- -1.078 -2.647 ----- 0.282 RESID 6 (Q): 1.441 ----- -0.706 -0.213 ----- 0.883 RESID 7 (T): 3.785 ----- -0.863 ----- ----- 0.530 RESID 8 (R): 3.705 ----- -1.586 0.274 ----- 0.790 RESID 9 (N): 0.663 ----- 0.383 ----- ----- 0.632 RESID 10 (K): 1.251 ----- -1.606 -2.400 ----- -0.011 RESID 11 (E): 0.673 ----- -2.118 -2.724 ----- 0.590 RESID 12 (L): 1.750 ----- -1.251 -2.830 ----- 0.170 RESID 13 (L): 6.682 ----- -1.298 -2.503 ----- 0.748 RESID 14 (D): -0.614 ----- -2.311 -3.627 ----- -0.520 RESID 15 (K): 1.863 ----- -3.389 ----- ----- -0.074 RESID 16 (K): 1.358 ----- -1.939 -2.474 ----- 0.791 RESID 17 (I): 2.890 ----- ----- ----- ----- 0.026 RESID 18 (R): ----- ----- -1.859 ----- ----- ----- RESID 19 (S): 2.595 ----- -1.082 -2.728 ----- 0.629 RESID 20 (E): 0.942 ----- -1.990 -2.402 ----- 0.685 RESID 21 (I): 5.553 ----- -1.753 -2.908 ----- 0.541 RESID 22 (E): 3.119 ----- -2.584 ----- ----- 0.658 RESID 23 (A): 1.215 ----- -1.206 -1.663 ----- -0.222 RESID 24 (I): 1.969 ----- -1.343 -3.811 ----- -0.587 RESID 25 (K): 4.467 ----- -2.126 -2.688 ----- 0.501 RESID 26 (K): 3.945 ----- -2.237 -1.983 ----- 0.827 RESID 27 (I): 3.018 ----- -2.278 -2.345 ----- 0.192 RESID 28 (I): 4.584 ----- -0.143 -2.110 ----- 0.312 RESID 29 (A): 9.115 ----- -0.163 1.214 ----- 1.204 RESID 30 (E): 2.029 ----- -1.520 ----- ----- 0.601 RESID 31 (F): -0.447 ----- -2.347 -4.978 ----- 0.560 RESID 32 (D): 3.808 ----- -2.230 -2.686 ----- -0.382 RESID 33 (V): -0.155 ----- -1.508 -2.738 ----- 0.348 RESID 34 (V): 6.116 ----- ----- ----- ----- 0.102 RESID 35 (K): 4.877 ----- -1.292 -2.597 ----- 0.074 RESID 36 (E): 6.183 ----- -1.336 ----- ----- 0.517 RESID 37 (S): 2.212 ----- -0.493 -1.447 ----- 0.771 RESID 38 (V): -1.412 ----- 1.792 -0.769 ----- 0.415 RESID 39 (N): -3.812 ----- -0.153 -0.318 ----- 0.326 RESID 40 (E): 0.102 ----- -0.067 0.090 ----- -0.189 RESID 41 (L): -0.624 ----- -0.005 0.345 ----- 0.050 RESID 42 (S): -3.005 ----- -0.924 -2.190 ----- 0.019 RESID 43 (E): -0.753 ----- -1.521 ----- ----- -1.357 RESID 44 (K): 1.542 ----- -1.138 -2.486 ----- 0.548 RESID 45 (A): -0.622 ----- -1.260 -2.246 ----- 1.095 RESID 46 (K): -1.207 ----- -1.514 -1.631 ----- -0.328 RESID 47 (T): -4.842 ----- -0.628 0.171 ----- -0.127 RESID 48 (D): 0.687 ----- ----- ----- ----- 0.373 RESID 49 (P): ----- ----- -0.480 -0.599 ----- ----- RESID 50 (Q): -0.575 ----- -1.365 -1.696 ----- 0.033 RESID 51 (A): 2.246 ----- -0.746 -1.330 ----- -1.028 RESID 52 (A): -1.811 ----- -1.382 ----- ----- 0.072 RESID 53 (E): 1.633 ----- ----- ----- ----- -0.051 RESID 55 (L): 4.295 ----- -1.061 -1.518 ----- -0.258 RESID 56 (N): 1.976 ----- -0.199 -0.937 ----- 0.180 RESID 57 (K): 1.283 ----- 1.461 ----- ----- -0.063 RESID 58 (L): -4.552 ----- 0.593 -0.026 ----- -0.814 RESID 59 (I): -1.468 ----- ----- 0.187 ----- 0.247 RESID 60 (E): 4.289 ----- 0.789 0.932 ----- 0.676 RESID 61 (G): -0.568 ----- 0.053 0.043 ----- -0.286 RESID 62 (Y): -0.416 ----- -0.651 0.463 ----- -0.210 RESID 63 (T): 1.378 ----- -0.882 ----- ----- 0.421 RESID 64 (Y): 0.694 ----- 1.789 0.528 ----- 0.152 RESID 65 (G): -2.032 ----- -0.744 -0.426 ----- -0.582 RESID 66 (E): -0.331 ----- 0.398 -1.054 ----- 0.022 RESID 67 (E): 3.811 ----- 1.021 ----- ----- 0.789 RESID 68 (R): -1.096 ----- 0.249 ----- ----- -0.455 RESID 69 (K): -4.332 ----- ----- ----- ----- -1.004 RESID 70 (L): ----- ----- -0.576 -1.395 ----- ----- RESID 71 (Y): 5.119 ----- ----- ----- ----- 0.243 RESID 72 (D): ----- ----- -1.802 -2.212 ----- ----- RESID 73 (S): 1.741 ----- -0.969 -2.282 ----- 0.428 RESID 74 (A): 0.637 ----- -1.078 -1.341 ----- 1.000 RESID 75 (L): 0.826 ----- -0.926 -1.678 ----- 0.243 RESID 76 (S): -1.964 ----- -2.191 -2.543 ----- 0.243 RESID 77 (K): 0.881 ----- -2.378 -0.837 ----- 0.692 RESID 78 (I): 1.613 ----- -1.518 ----- ----- 0.217 RESID 79 (E): 3.194 ----- ----- -4.346 ----- -0.046 RESID 80 (K): 2.277 ----- -2.151 -2.770 ----- 0.508 RESID 81 (L): 0.812 ----- -1.149 ----- ----- 0.470 RESID 82 (I): 2.785 ----- ----- -3.529 ----- 0.861 RESID 83 (E): 4.482 ----- -0.887 ----- ----- 0.362 RESID 84 (T): 1.149 ----- -0.887 -2.270 ----- 0.169 RESID 85 (L): 4.079 ----- 0.113 -0.373 ----- 1.060 RESID 86 (S): -0.060 ----- ----- ----- ----- 0.217 RESID 87 (P): ----- ----- ----- -0.330 ----- ----- RESID 88 (A): 3.593 ----- 1.143 -0.066 ----- 0.435 RESID 89 (R): -0.190 ----- 0.976 ----- ----- -0.197 RESID 90 (S): -0.655 ----- 0.763 ----- ----- -0.073 RESID 91 (K): -2.820 ----- 1.388 ----- ----- 0.035 RESID 92 (S): -0.443 ----- -0.127 1.063 ----- -0.070 RESID 93 (Q): -1.315 ----- 0.496 ----- ----- -0.365 RESID 94 (S): 1.357 ----- -0.178 -1.321 ----- -0.070 RESID 95 (T): 4.889 ----- ----- ----- ----- -0.283 RESID 99 (R): ----- ----- 1.010 -0.127 ----- ----- RESID 100 (N): -2.359 ----- ----- ----- ----- -0.409 RESID 101 (R): ----- ----- 1.453 ----- ----- ----- RESID 102 (N): -4.368 ----- -0.331 -0.070 ----- -0.358 RESID 103 (N): 1.160 ----- 1.001 0.021 ----- -0.380 RESID 104 (R): 5.748 ----- ----- ----- ----- 0.138 RESID 106 (I): ----- ----- -0.563 -0.632 ----- ----- DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 92 Average Difference: -1.241 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.344 ppm Count: 86 Average Difference: 0.751 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.975 ppm Count: 69 Average Difference: 1.436 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 92 Average Difference: -0.163 +/- 0.495 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 118.138 -1.834 RESID 2 (S): C 174.710 174.710 176.606 -1.896 RESID 2 (S): CA 58.908 58.908 60.556 -1.648 RESID 2 (S): H 8.003 8.003 8.306 -0.303 RESID 3 (I): N 122.062 122.062 122.114 -0.052 RESID 3 (I): C 176.750 176.750 176.974 -0.224 RESID 3 (I): CA 61.786 61.786 62.473 -0.687 RESID 3 (I): H 7.957 7.957 8.133 -0.176 RESID 4 (V): N 122.674 122.674 121.596 1.078 RESID 4 (V): C 176.221 176.221 176.831 -0.610 RESID 4 (V): CA 62.970 62.970 65.353 -2.383 RESID 4 (V): H 7.970 7.970 8.229 -0.259 RESID 5 (S): N 117.750 117.750 114.027 3.723 RESID 5 (S): C 174.858 174.858 176.028 -1.170 RESID 5 (S): CA 58.630 58.630 61.372 -2.742 RESID 5 (S): H 8.093 8.093 7.930 0.163 RESID 6 (Q): N 121.961 121.961 122.895 -0.934 RESID 6 (Q): C 176.467 176.467 178.354 -1.887 RESID 6 (Q): CA 56.226 56.226 58.355 -2.129 RESID 6 (Q): H 8.371 8.371 7.547 0.824 RESID 7 (T): N 115.325 115.325 115.179 0.146 RESID 7 (T): C 174.752 174.752 174.040 0.712 RESID 7 (T): H 8.152 8.152 7.987 0.165 RESID 8 (R): N 122.530 122.530 121.142 1.388 RESID 8 (R): C 176.200 176.200 176.255 -0.055 RESID 8 (R): CA 56.570 56.570 57.441 -0.871 RESID 8 (R): H 8.211 8.211 8.168 0.043 RESID 9 (N): N 119.600 119.600 119.509 0.091 RESID 9 (N): C 177.164 177.164 176.570 0.594 RESID 9 (N): H 8.398 8.398 7.885 0.513 RESID 10 (K): N 121.600 121.600 120.141 1.459 RESID 10 (K): C 176.845 176.845 178.770 -1.925 RESID 10 (K): CA 57.110 57.110 58.737 -1.627 RESID 10 (K): H 8.190 8.190 7.506 0.684 RESID 11 (E): N 120.700 120.700 119.493 1.207 RESID 11 (E): C 176.825 176.825 178.336 -1.511 RESID 11 (E): CA 56.690 56.690 58.869 -2.179 RESID 11 (E): H 8.323 8.323 7.911 0.412 RESID 12 (L): N 122.390 122.390 121.944 0.446 RESID 12 (L): C 177.670 177.670 178.802 -1.132 RESID 12 (L): CA 55.470 55.470 58.350 -2.880 RESID 12 (L): H 8.155 8.155 7.955 0.200 RESID 13 (L): N 122.570 122.570 115.794 6.776 RESID 13 (L): C 177.510 177.510 178.634 -1.124 RESID 13 (L): CA 55.581 55.581 58.529 -2.948 RESID 13 (L): H 8.220 8.220 7.693 0.527 RESID 14 (D): N 120.780 120.780 120.640 0.140 RESID 14 (D): C 176.480 176.480 178.722 -2.242 RESID 14 (D): CA 54.650 54.650 57.891 -3.241 RESID 14 (D): H 8.243 8.243 7.687 0.556 RESID 15 (K): N 120.900 120.900 119.051 1.849 RESID 15 (K): C 175.580 175.580 179.108 -3.528 RESID 15 (K): H 8.052 8.052 8.072 -0.019 RESID 16 (K): N 121.980 121.980 119.880 2.100 RESID 16 (K): C 176.887 176.887 178.926 -2.039 RESID 16 (K): CA 56.334 56.334 58.386 -2.051 RESID 16 (K): H 8.243 8.243 7.795 0.448 RESID 17 (I): N 121.940 121.940 118.781 3.159 RESID 17 (I): H 8.110 8.110 8.392 -0.282 RESID 18 (R): C 176.520 176.520 178.471 -1.951 RESID 19 (S): N 117.150 117.150 115.144 2.006 RESID 19 (S): C 175.167 175.167 176.400 -1.233 RESID 19 (S): CA 58.840 58.840 61.149 -2.309 RESID 19 (S): H 8.396 8.396 7.758 0.638 RESID 20 (E): N 123.176 123.176 121.846 1.330 RESID 20 (E): C 176.921 176.921 178.946 -2.025 RESID 20 (E): CA 56.860 56.860 59.267 -2.408 RESID 20 (E): H 8.478 8.478 7.491 0.987 RESID 21 (I): N 120.550 120.550 115.369 5.181 RESID 21 (I): C 176.550 176.550 178.030 -1.480 RESID 21 (I): CA 61.630 61.630 64.612 -2.982 RESID 21 (I): H 8.080 8.080 7.459 0.621 RESID 22 (E): N 123.685 123.685 120.717 2.968 RESID 22 (E): C 176.109 176.109 178.214 -2.105 RESID 22 (E): H 8.309 8.309 7.753 0.556 RESID 23 (A): N 124.280 124.280 121.590 2.690 RESID 23 (A): C 178.474 178.474 179.420 -0.946 RESID 23 (A): CA 53.406 53.406 54.767 -1.361 RESID 23 (A): H 8.088 8.088 7.624 0.464 RESID 24 (I): N 120.330 120.330 119.115 1.215 RESID 24 (I): C 176.309 176.309 177.794 -1.485 RESID 24 (I): CA 61.540 61.540 65.140 -3.600 RESID 24 (I): H 7.980 7.980 7.932 0.048 RESID 25 (K): N 124.310 124.310 119.524 4.786 RESID 25 (K): C 176.365 176.365 178.252 -1.887 RESID 25 (K): CA 56.334 56.334 59.170 -2.836 RESID 25 (K): H 8.198 8.198 8.105 0.093 RESID 26 (K): N 122.518 122.518 118.410 4.108 RESID 26 (K): C 176.365 176.365 178.338 -1.973 RESID 26 (K): CA 56.175 56.175 57.561 -1.386 RESID 26 (K): H 8.125 8.125 7.442 0.683 RESID 27 (I): N 122.670 122.670 120.717 1.953 RESID 27 (I): C 176.261 176.261 177.999 -1.738 RESID 27 (I): CA 61.294 61.294 65.232 -3.938 RESID 27 (I): H 8.114 8.114 7.814 0.300 RESID 28 (I): N 125.178 125.178 118.834 6.344 RESID 28 (I): C 175.803 175.803 176.449 -0.646 RESID 28 (I): CA 61.080 61.080 63.128 -2.048 RESID 28 (I): H 8.220 8.220 8.103 0.117 RESID 29 (A): N 127.850 127.850 121.391 6.459 RESID 29 (A): C 177.627 177.627 179.491 -1.864 RESID 29 (A): CA 53.684 53.684 54.572 -0.888 RESID 29 (A): H 8.300 8.300 7.351 0.950 RESID 30 (E): N 120.000 120.000 119.498 0.502 RESID 30 (E): C 176.321 176.321 178.760 -2.439 RESID 30 (E): H 8.258 8.258 7.782 0.476 RESID 31 (F): N 119.128 119.128 117.743 1.385 RESID 31 (F): C 175.180 175.180 177.980 -2.800 RESID 31 (F): CA 57.540 57.540 60.589 -3.049 RESID 31 (F): H 8.061 8.061 7.390 0.671 RESID 32 (D): N 121.800 121.800 119.897 1.903 RESID 32 (D): C 175.894 175.894 177.910 -2.016 RESID 32 (D): CA 54.529 54.529 57.080 -2.551 RESID 32 (D): H 8.275 8.275 7.715 0.560 RESID 33 (V): N 119.648 119.648 118.146 1.502 RESID 33 (V): C 176.268 176.268 177.732 -1.464 RESID 33 (V): CA 62.500 62.500 66.088 -3.588 RESID 33 (V): H 8.059 8.059 7.489 0.570 RESID 34 (V): N 123.882 123.882 119.289 4.593 RESID 34 (V): H 7.774 7.774 7.943 -0.169 RESID 35 (K): N 125.250 125.250 118.119 7.131 RESID 35 (K): C 176.719 176.719 176.572 0.147 RESID 35 (K): CA 56.502 56.502 56.883 -0.381 RESID 35 (K): H 8.357 8.357 7.956 0.401 RESID 36 (E): N 121.850 121.850 120.150 1.700 RESID 36 (E): C 176.426 176.426 178.123 -1.697 RESID 36 (E): H 8.423 8.423 7.798 0.625 RESID 37 (S): N 117.100 117.100 115.827 1.273 RESID 37 (S): C 174.854 174.854 176.643 -1.789 RESID 37 (S): CA 58.850 58.850 61.529 -2.679 RESID 37 (S): H 8.362 8.362 8.430 -0.068 RESID 38 (V): N 121.625 121.625 114.376 7.249 RESID 38 (V): C 176.246 176.246 176.014 0.232 RESID 38 (V): CA 63.043 63.043 62.618 0.425 RESID 38 (V): H 8.225 8.225 7.743 0.482 RESID 39 (N): N 121.150 121.150 118.760 2.390 RESID 39 (N): C 175.459 175.459 176.220 -0.761 RESID 39 (N): CA 53.568 53.568 56.007 -2.439 RESID 39 (N): H 8.366 8.366 7.908 0.458 RESID 40 (E): N 121.500 121.500 119.118 2.382 RESID 40 (E): C 175.459 175.459 177.583 -2.124 RESID 40 (E): CA 56.860 56.860 56.167 0.693 RESID 40 (E): H 8.370 8.370 7.774 0.596 RESID 41 (L): N 121.950 121.950 120.199 1.751 RESID 41 (L): C 177.939 177.939 177.135 0.804 RESID 41 (L): CA 56.040 56.040 55.087 0.954 RESID 41 (L): H 8.152 8.152 8.107 0.045 RESID 42 (S): N 113.326 113.326 116.339 -3.013 RESID 42 (S): C 174.660 174.660 176.885 -2.225 RESID 42 (S): CA 58.940 58.940 62.298 -3.358 RESID 42 (S): H 8.373 8.373 7.879 0.494 RESID 43 (E): N 121.521 121.521 121.788 -0.267 RESID 43 (E): C 177.349 177.349 178.309 -0.960 RESID 43 (E): H 7.329 7.329 8.612 -1.283 RESID 44 (K): N 121.240 121.240 119.831 1.409 RESID 44 (K): C 177.246 177.246 178.476 -1.230 RESID 44 (K): CA 56.397 56.397 58.227 -1.830 RESID 44 (K): H 8.103 8.103 7.673 0.430 RESID 45 (A): N 119.568 119.568 122.502 -2.934 RESID 45 (A): C 177.853 177.853 178.892 -1.039 RESID 45 (A): CA 52.560 52.560 55.044 -2.484 RESID 45 (A): H 8.541 8.541 7.601 0.940 RESID 46 (K): N 115.235 115.235 117.223 -1.988 RESID 46 (K): C 177.110 177.110 178.450 -1.340 RESID 46 (K): CA 56.796 56.796 58.796 -2.000 RESID 46 (K): H 7.257 7.257 8.204 -0.947 RESID 47 (T): N 103.239 103.239 109.449 -6.210 RESID 47 (T): C 173.973 173.973 174.978 -1.005 RESID 47 (T): CA 62.740 62.740 62.672 0.068 RESID 47 (T): H 7.381 7.381 7.711 -0.330 RESID 48 (D): N 122.976 122.976 122.321 0.655 RESID 48 (D): H 8.031 8.031 7.952 0.079 RESID 49 (P): C 178.106 178.106 178.358 -0.252 RESID 49 (P): CA 64.219 64.219 64.961 -0.742 RESID 50 (Q): N 118.351 118.351 118.266 0.085 RESID 50 (Q): C 176.944 176.944 178.045 -1.101 RESID 50 (Q): CA 56.800 56.800 57.980 -1.180 RESID 50 (Q): H 8.304 8.304 8.284 0.020 RESID 51 (A): N 124.206 124.206 121.870 2.336 RESID 51 (A): C 178.490 178.490 179.292 -0.802 RESID 51 (A): CA 53.424 53.424 54.927 -1.503 RESID 51 (A): H 7.547 7.547 7.829 -0.282 RESID 52 (A): N 118.686 118.686 120.313 -1.627 RESID 52 (A): C 177.953 177.953 179.551 -1.598 RESID 52 (A): H 7.931 7.931 7.741 0.190 RESID 53 (E): N 120.075 120.075 118.715 1.360 RESID 53 (E): H 7.729 7.729 7.704 0.025 RESID 55 (L): N 123.640 123.640 119.718 3.922 RESID 55 (L): C 177.587 177.587 179.184 -1.597 RESID 55 (L): CA 55.787 55.787 57.366 -1.579 RESID 55 (L): H 8.215 8.215 8.218 -0.003 RESID 56 (N): N 118.520 118.520 117.376 1.144 RESID 56 (N): C 175.700 175.700 176.278 -0.578 RESID 56 (N): CA 54.132 54.132 56.030 -1.898 RESID 56 (N): H 8.250 8.250 8.014 0.236 RESID 57 (K): N 120.960 120.960 115.906 5.054 RESID 57 (K): C 176.637 176.637 176.365 0.272 RESID 57 (K): H 8.065 8.065 7.346 0.719 RESID 58 (L): N 122.610 122.610 121.778 0.832 RESID 58 (L): C 177.433 177.433 176.071 1.362 RESID 58 (L): CA 55.120 55.120 54.165 0.955 RESID 58 (L): H 8.135 8.135 7.347 0.788 RESID 59 (I): N 122.045 122.045 118.015 4.030 RESID 59 (I): CA 61.535 61.535 59.619 1.916 RESID 59 (I): H 8.220 8.220 7.649 0.571 RESID 60 (E): N 124.000 124.000 119.791 4.209 RESID 60 (E): C 177.007 177.007 176.805 0.202 RESID 60 (E): CA 56.722 56.722 57.239 -0.517 RESID 60 (E): H 8.340 8.340 7.548 0.792 RESID 61 (G): N 110.520 110.520 110.223 0.297 RESID 61 (G): C 174.002 174.002 175.428 -1.426 RESID 61 (G): CA 45.405 45.405 44.931 0.473 RESID 61 (G): H 8.557 8.557 8.875 -0.318 RESID 62 (Y): N 119.600 119.600 119.271 0.329 RESID 62 (Y): C 175.940 175.940 176.022 -0.082 RESID 62 (Y): CA 58.108 58.108 55.399 2.709 RESID 62 (Y): H 7.980 7.980 8.502 -0.522 RESID 63 (T): N 116.304 116.304 112.547 3.757 RESID 63 (T): C 173.796 173.796 174.549 -0.753 RESID 63 (T): H 8.049 8.049 8.028 0.021 RESID 64 (Y): N 122.050 122.050 122.086 -0.036 RESID 64 (Y): C 176.290 176.290 177.008 -0.718 RESID 64 (Y): CA 58.533 58.533 57.719 0.814 RESID 64 (Y): H 8.133 8.133 7.942 0.191 RESID 65 (G): N 110.456 110.456 109.696 0.760 RESID 65 (G): C 174.340 174.340 174.257 0.083 RESID 65 (G): CA 45.328 45.328 44.568 0.760 RESID 65 (G): H 7.747 7.747 8.393 -0.646 RESID 66 (E): N 120.783 120.783 122.011 -1.228 RESID 66 (E): C 176.895 176.895 176.831 0.064 RESID 66 (E): CA 56.804 56.804 56.482 0.322 RESID 66 (E): H 8.243 8.243 8.744 -0.501 RESID 67 (E): N 121.587 121.587 121.593 -0.006 RESID 67 (E): C 176.340 176.340 177.362 -1.022 RESID 67 (E): H 8.611 8.611 8.162 0.449 RESID 68 (R): N 121.790 121.790 117.256 4.534 RESID 68 (R): C 176.350 176.350 177.141 -0.791 RESID 68 (R): H 8.267 8.267 8.335 -0.068 RESID 69 (K): N 118.431 118.431 118.535 -0.104 RESID 69 (K): H 7.567 7.567 7.575 -0.008 RESID 70 (L): C 177.338 177.338 178.946 -1.608 RESID 70 (L): CA 55.533 55.533 57.289 -1.756 RESID 71 (Y): N 119.504 119.504 116.188 3.316 RESID 71 (Y): H 7.997 7.997 7.547 0.450 RESID 72 (D): C 176.528 176.528 178.159 -1.631 RESID 72 (D): CA 54.693 54.693 56.823 -2.130 RESID 73 (S): N 117.000 117.000 115.270 1.730 RESID 73 (S): C 174.950 174.950 175.878 -0.928 RESID 73 (S): CA 58.997 58.997 60.698 -1.701 RESID 73 (S): H 8.282 8.282 7.648 0.634 RESID 74 (A): N 125.422 125.422 125.232 0.190 RESID 74 (A): C 178.389 178.389 179.233 -0.844 RESID 74 (A): CA 53.433 53.433 55.152 -1.719 RESID 74 (A): H 8.339 8.339 7.581 0.758 RESID 75 (L): N 120.019 120.019 117.756 2.263 RESID 75 (L): C 177.954 177.954 179.319 -1.365 RESID 75 (L): CA 55.780 55.780 57.358 -1.578 RESID 75 (L): H 7.948 7.948 7.844 0.104 RESID 76 (S): N 113.321 113.321 114.607 -1.286 RESID 76 (S): C 174.784 174.784 176.670 -1.886 RESID 76 (S): CA 59.173 59.173 61.374 -2.201 RESID 76 (S): H 7.951 7.951 7.793 0.158 RESID 77 (K): N 122.710 122.710 122.246 0.464 RESID 77 (K): C 176.734 176.734 179.073 -2.339 RESID 77 (K): CA 58.390 58.390 59.283 -0.893 RESID 77 (K): H 8.170 8.170 7.638 0.532 RESID 78 (I): N 121.521 121.521 118.744 2.777 RESID 78 (I): C 176.512 176.512 177.791 -1.279 RESID 78 (I): H 8.160 8.160 7.801 0.359 RESID 79 (E): N 123.840 123.840 120.699 3.141 RESID 79 (E): CA 55.478 55.478 60.021 -4.543 RESID 79 (E): H 8.360 8.360 7.744 0.616 RESID 80 (K): N 122.143 122.143 118.798 3.345 RESID 80 (K): C 176.937 176.937 178.781 -1.844 RESID 80 (K): CA 56.500 56.500 59.210 -2.710 RESID 80 (K): H 8.231 8.231 7.380 0.851 RESID 81 (L): N 122.095 122.095 121.696 0.399 RESID 81 (L): C 177.531 177.531 178.587 -1.056 RESID 81 (L): H 8.050 8.050 7.321 0.729 RESID 82 (I): N 120.609 120.609 117.768 2.841 RESID 82 (I): CA 61.360 61.360 64.649 -3.289 RESID 82 (I): H 8.000 8.000 7.395 0.605 RESID 83 (E): N 124.611 124.611 119.931 4.680 RESID 83 (E): C 177.298 177.298 178.753 -1.455 RESID 83 (E): H 8.380 8.380 7.863 0.517 RESID 84 (T): N 115.107 115.107 115.173 -0.066 RESID 84 (T): C 174.400 174.400 175.033 -0.633 RESID 84 (T): CA 62.659 62.659 65.271 -2.612 RESID 84 (T): H 8.064 8.064 7.745 0.319 RESID 85 (L): N 124.150 124.150 121.258 2.892 RESID 85 (L): C 177.120 177.120 176.169 0.951 RESID 85 (L): CA 55.020 55.020 54.427 0.593 RESID 85 (L): H 8.238 8.238 7.169 1.069 RESID 86 (S): N 114.913 114.913 115.374 -0.461 RESID 86 (S): H 7.678 7.678 7.486 0.192 RESID 87 (P): CA 63.550 63.550 63.989 -0.439 RESID 88 (A): N 123.767 123.767 119.918 3.849 RESID 88 (A): C 178.131 178.131 176.924 1.207 RESID 88 (A): CA 52.878 52.878 53.720 -0.842 RESID 88 (A): H 8.342 8.342 8.227 0.115 RESID 89 (R): N 119.159 119.159 122.321 -3.162 RESID 89 (R): C 176.620 176.620 175.107 1.513 RESID 89 (R): H 8.133 8.133 8.266 -0.133 RESID 90 (S): N 116.910 116.910 118.391 -1.481 RESID 90 (S): C 174.887 174.887 174.526 0.361 RESID 90 (S): H 8.322 8.322 8.621 -0.299 RESID 91 (K): N 123.457 123.457 127.300 -3.843 RESID 91 (K): C 176.970 176.970 175.348 1.622 RESID 91 (K): H 8.396 8.396 8.689 -0.293 RESID 92 (S): N 116.692 116.692 116.932 -0.240 RESID 92 (S): C 174.573 174.573 173.467 1.106 RESID 92 (S): CA 58.600 58.600 58.293 0.307 RESID 92 (S): H 8.297 8.297 8.038 0.259 RESID 93 (Q): N 121.916 121.916 123.381 -1.465 RESID 93 (Q): C 175.971 175.971 174.881 1.090 RESID 93 (Q): H 8.325 8.325 8.059 0.266 RESID 94 (S): N 117.385 117.385 115.115 2.270 RESID 94 (S): C 173.940 173.940 173.275 0.665 RESID 94 (S): CA 58.520 58.520 58.671 -0.151 RESID 94 (S): H 8.352 8.352 8.652 -0.300 RESID 95 (T): N 120.756 120.756 115.073 5.683 RESID 95 (T): H 7.805 7.805 7.838 -0.033 RESID 99 (R): C 176.250 176.250 176.560 -0.310 RESID 99 (R): CA 56.157 56.157 58.938 -2.781 RESID 100 (N): N 118.482 118.482 116.150 2.332 RESID 100 (N): H 8.272 8.272 8.573 -0.301 RESID 101 (R): C 176.280 176.280 175.098 1.182 RESID 102 (N): N 118.688 118.688 122.335 -3.647 RESID 102 (N): C 174.996 174.996 175.383 -0.387 RESID 102 (N): CA 53.609 53.609 53.970 -0.361 RESID 102 (N): H 8.424 8.424 8.702 -0.278 RESID 103 (N): N 118.865 118.865 118.422 0.443 RESID 103 (N): C 175.040 175.040 174.952 0.088 RESID 103 (N): CA 53.812 53.812 53.802 0.010 RESID 103 (N): H 8.282 8.282 8.445 -0.163 RESID 104 (R): N 120.875 120.875 117.122 3.753 RESID 104 (R): H 8.140 8.140 8.458 -0.318 RESID 106 (I): C 175.408 175.408 175.637 -0.229 RESID 106 (I): CA 61.395 61.395 59.811 1.584 N HA C CA CB H RESID 3 (I): -0.052 ----- -0.224 -0.687 ----- -0.176 RESID 4 (V): 1.078 ----- -0.610 -2.383 ----- -0.259 RESID 5 (S): 3.723 ----- -1.170 -2.742 ----- 0.163 RESID 6 (Q): -0.934 ----- -1.887 -2.129 ----- 0.824 RESID 7 (T): 0.146 ----- 0.712 ----- ----- 0.165 RESID 8 (R): 1.388 ----- -0.055 -0.871 ----- 0.043 RESID 9 (N): 0.091 ----- 0.594 ----- ----- 0.513 RESID 10 (K): 1.459 ----- -1.925 -1.627 ----- 0.684 RESID 11 (E): 1.207 ----- -1.511 -2.179 ----- 0.412 RESID 12 (L): 0.446 ----- -1.132 -2.880 ----- 0.200 RESID 13 (L): 6.776 ----- -1.124 -2.948 ----- 0.527 RESID 14 (D): 0.140 ----- -2.242 -3.241 ----- 0.556 RESID 15 (K): 1.849 ----- -3.528 ----- ----- -0.019 RESID 16 (K): 2.100 ----- -2.039 -2.051 ----- 0.448 RESID 17 (I): 3.159 ----- ----- ----- ----- -0.282 RESID 18 (R): ----- ----- -1.951 ----- ----- ----- RESID 19 (S): 2.006 ----- -1.233 -2.309 ----- 0.638 RESID 20 (E): 1.330 ----- -2.025 -2.408 ----- 0.987 RESID 21 (I): 5.181 ----- -1.480 -2.982 ----- 0.621 RESID 22 (E): 2.968 ----- -2.105 ----- ----- 0.556 RESID 23 (A): 2.690 ----- -0.946 -1.361 ----- 0.464 RESID 24 (I): 1.215 ----- -1.485 -3.600 ----- 0.048 RESID 25 (K): 4.786 ----- -1.887 -2.836 ----- 0.093 RESID 26 (K): 4.108 ----- -1.973 -1.386 ----- 0.683 RESID 27 (I): 1.953 ----- -1.738 -3.938 ----- 0.300 RESID 28 (I): 6.344 ----- -0.646 -2.048 ----- 0.117 RESID 29 (A): 6.459 ----- -1.864 -0.888 ----- 0.950 RESID 30 (E): 0.502 ----- -2.439 ----- ----- 0.476 RESID 31 (F): 1.385 ----- -2.800 -3.049 ----- 0.671 RESID 32 (D): 1.903 ----- -2.016 -2.551 ----- 0.560 RESID 33 (V): 1.502 ----- -1.464 -3.588 ----- 0.570 RESID 34 (V): 4.593 ----- ----- ----- ----- -0.169 RESID 35 (K): 7.131 ----- 0.147 -0.381 ----- 0.401 RESID 36 (E): 1.700 ----- -1.697 ----- ----- 0.625 RESID 37 (S): 1.273 ----- -1.789 -2.679 ----- -0.068 RESID 38 (V): 7.249 ----- 0.232 0.425 ----- 0.482 RESID 39 (N): 2.390 ----- -0.761 -2.439 ----- 0.458 RESID 40 (E): 2.382 ----- -2.124 0.693 ----- 0.596 RESID 41 (L): 1.751 ----- 0.804 0.954 ----- 0.045 RESID 42 (S): -3.013 ----- -2.225 -3.358 ----- 0.494 RESID 43 (E): -0.267 ----- -0.960 ----- ----- -1.283 RESID 44 (K): 1.409 ----- -1.230 -1.830 ----- 0.430 RESID 45 (A): -2.934 ----- -1.039 -2.484 ----- 0.940 RESID 46 (K): -1.988 ----- -1.340 -2.000 ----- -0.947 RESID 47 (T): -6.210 ----- -1.005 0.068 ----- -0.330 RESID 48 (D): 0.655 ----- ----- ----- ----- 0.079 RESID 49 (P): ----- ----- -0.252 -0.742 ----- ----- RESID 50 (Q): 0.085 ----- -1.101 -1.180 ----- 0.020 RESID 51 (A): 2.336 ----- -0.802 -1.503 ----- -0.282 RESID 52 (A): -1.627 ----- -1.598 ----- ----- 0.190 RESID 53 (E): 1.360 ----- ----- ----- ----- 0.025 RESID 55 (L): 3.922 ----- -1.597 -1.579 ----- -0.003 RESID 56 (N): 1.144 ----- -0.578 -1.898 ----- 0.236 RESID 57 (K): 5.054 ----- 0.272 ----- ----- 0.719 RESID 58 (L): 0.832 ----- 1.362 0.955 ----- 0.788 RESID 59 (I): 4.030 ----- ----- 1.916 ----- 0.571 RESID 60 (E): 4.209 ----- 0.202 -0.517 ----- 0.792 RESID 61 (G): 0.297 ----- -1.426 0.473 ----- -0.318 RESID 62 (Y): 0.329 ----- -0.082 2.709 ----- -0.522 RESID 63 (T): 3.757 ----- -0.753 ----- ----- 0.021 RESID 64 (Y): -0.036 ----- -0.718 0.814 ----- 0.191 RESID 65 (G): 0.760 ----- 0.083 0.760 ----- -0.646 RESID 66 (E): -1.228 ----- 0.064 0.322 ----- -0.501 RESID 67 (E): -0.006 ----- -1.022 ----- ----- 0.449 RESID 68 (R): 4.534 ----- -0.791 ----- ----- -0.068 RESID 69 (K): -0.104 ----- ----- ----- ----- -0.008 RESID 70 (L): ----- ----- -1.608 -1.756 ----- ----- RESID 71 (Y): 3.316 ----- ----- ----- ----- 0.450 RESID 72 (D): ----- ----- -1.631 -2.130 ----- ----- RESID 73 (S): 1.730 ----- -0.928 -1.701 ----- 0.634 RESID 74 (A): 0.190 ----- -0.844 -1.719 ----- 0.758 RESID 75 (L): 2.263 ----- -1.365 -1.578 ----- 0.104 RESID 76 (S): -1.286 ----- -1.886 -2.201 ----- 0.158 RESID 77 (K): 0.464 ----- -2.339 -0.893 ----- 0.532 RESID 78 (I): 2.777 ----- -1.279 ----- ----- 0.359 RESID 79 (E): 3.141 ----- ----- -4.543 ----- 0.616 RESID 80 (K): 3.345 ----- -1.844 -2.710 ----- 0.851 RESID 81 (L): 0.399 ----- -1.056 ----- ----- 0.729 RESID 82 (I): 2.841 ----- ----- -3.289 ----- 0.605 RESID 83 (E): 4.680 ----- -1.455 ----- ----- 0.517 RESID 84 (T): -0.066 ----- -0.633 -2.612 ----- 0.319 RESID 85 (L): 2.892 ----- 0.951 0.593 ----- 1.069 RESID 86 (S): -0.461 ----- ----- ----- ----- 0.192 RESID 87 (P): ----- ----- ----- -0.439 ----- ----- RESID 88 (A): 3.849 ----- 1.207 -0.842 ----- 0.115 RESID 89 (R): -3.162 ----- 1.513 ----- ----- -0.133 RESID 90 (S): -1.481 ----- 0.361 ----- ----- -0.299 RESID 91 (K): -3.843 ----- 1.622 ----- ----- -0.293 RESID 92 (S): -0.240 ----- 1.106 0.307 ----- 0.259 RESID 93 (Q): -1.465 ----- 1.090 ----- ----- 0.266 RESID 94 (S): 2.270 ----- 0.665 -0.151 ----- -0.300 RESID 95 (T): 5.683 ----- ----- ----- ----- -0.033 RESID 99 (R): ----- ----- -0.310 -2.781 ----- ----- RESID 100 (N): 2.332 ----- ----- ----- ----- -0.301 RESID 101 (R): ----- ----- 1.182 ----- ----- ----- RESID 102 (N): -3.647 ----- -0.387 -0.361 ----- -0.278 RESID 103 (N): 0.443 ----- 0.088 0.010 ----- -0.163 RESID 104 (R): 3.753 ----- ----- ----- ----- -0.318 RESID 106 (I): ----- ----- -0.229 1.584 ----- ----- DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 92 Average Difference: -1.539 +/- 2.541 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.402 ppm Count: 86 Average Difference: 0.882 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 2.076 ppm Count: 69 Average Difference: 1.421 +/- 1.525 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 92 Average Difference: -0.229 +/- 0.442 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 118.917 -2.613 RESID 2 (S): C 174.710 174.710 174.024 0.686 RESID 2 (S): CA 58.908 58.908 57.654 1.254 RESID 2 (S): H 8.003 8.003 8.525 -0.522 RESID 3 (I): N 122.062 122.062 123.682 -1.620 RESID 3 (I): C 176.750 176.750 175.767 0.983 RESID 3 (I): CA 61.786 61.786 62.691 -0.905 RESID 3 (I): H 7.957 7.957 7.967 -0.010 RESID 4 (V): N 122.674 122.674 116.011 6.663 RESID 4 (V): C 176.221 176.221 176.709 -0.488 RESID 4 (V): CA 62.970 62.970 63.911 -0.941 RESID 4 (V): H 7.970 7.970 8.000 -0.030 RESID 5 (S): N 117.750 117.750 115.140 2.610 RESID 5 (S): C 174.858 174.858 175.424 -0.566 RESID 5 (S): CA 58.630 58.630 61.274 -2.644 RESID 5 (S): H 8.093 8.093 8.182 -0.089 RESID 6 (Q): N 121.961 121.961 118.863 3.098 RESID 6 (Q): C 176.467 176.467 175.292 1.175 RESID 6 (Q): CA 56.226 56.226 55.967 0.259 RESID 6 (Q): H 8.371 8.371 7.889 0.482 RESID 7 (T): N 115.325 115.325 115.004 0.321 RESID 7 (T): C 174.752 174.752 175.698 -0.946 RESID 7 (T): H 8.152 8.152 7.632 0.520 RESID 8 (R): N 122.530 122.530 122.530 0.000 RESID 8 (R): C 176.200 176.200 178.116 -1.916 RESID 8 (R): CA 56.570 56.570 59.859 -3.289 RESID 8 (R): H 8.211 8.211 7.744 0.467 RESID 9 (N): N 119.600 119.600 118.077 1.523 RESID 9 (N): C 177.164 177.164 176.727 0.437 RESID 9 (N): H 8.398 8.398 7.811 0.587 RESID 10 (K): N 121.600 121.600 120.614 0.986 RESID 10 (K): C 176.845 176.845 178.921 -2.076 RESID 10 (K): CA 57.110 57.110 59.046 -1.936 RESID 10 (K): H 8.190 8.190 8.078 0.112 RESID 11 (E): N 120.700 120.700 119.556 1.144 RESID 11 (E): C 176.825 176.825 178.950 -2.125 RESID 11 (E): CA 56.690 56.690 59.403 -2.713 RESID 11 (E): H 8.323 8.323 7.671 0.652 RESID 12 (L): N 122.390 122.390 121.672 0.718 RESID 12 (L): C 177.670 177.670 178.886 -1.216 RESID 12 (L): CA 55.470 55.470 58.230 -2.760 RESID 12 (L): H 8.155 8.155 8.273 -0.118 RESID 13 (L): N 122.570 122.570 116.970 5.600 RESID 13 (L): C 177.510 177.510 178.569 -1.059 RESID 13 (L): CA 55.581 55.581 58.531 -2.950 RESID 13 (L): H 8.220 8.220 8.198 0.022 RESID 14 (D): N 120.780 120.780 120.623 0.157 RESID 14 (D): C 176.480 176.480 178.656 -2.176 RESID 14 (D): CA 54.650 54.650 58.087 -3.437 RESID 14 (D): H 8.243 8.243 8.031 0.212 RESID 15 (K): N 120.900 120.900 119.438 1.462 RESID 15 (K): C 175.580 175.580 178.872 -3.292 RESID 15 (K): H 8.052 8.052 7.856 0.196 RESID 16 (K): N 121.980 121.980 120.339 1.641 RESID 16 (K): C 176.887 176.887 178.902 -2.015 RESID 16 (K): CA 56.334 56.334 58.824 -2.490 RESID 16 (K): H 8.243 8.243 7.828 0.415 RESID 17 (I): N 121.940 121.940 119.143 2.797 RESID 17 (I): H 8.110 8.110 8.162 -0.052 RESID 18 (R): C 176.520 176.520 178.381 -1.861 RESID 19 (S): N 117.150 117.150 114.633 2.517 RESID 19 (S): C 175.167 175.167 176.270 -1.103 RESID 19 (S): CA 58.840 58.840 61.399 -2.559 RESID 19 (S): H 8.396 8.396 7.763 0.633 RESID 20 (E): N 123.176 123.176 122.130 1.046 RESID 20 (E): C 176.921 176.921 179.063 -2.142 RESID 20 (E): CA 56.860 56.860 59.317 -2.457 RESID 20 (E): H 8.478 8.478 7.923 0.555 RESID 21 (I): N 120.550 120.550 114.970 5.580 RESID 21 (I): C 176.550 176.550 177.987 -1.437 RESID 21 (I): CA 61.630 61.630 64.839 -3.209 RESID 21 (I): H 8.080 8.080 7.470 0.610 RESID 22 (E): N 123.685 123.685 120.641 3.044 RESID 22 (E): C 176.109 176.109 178.948 -2.839 RESID 22 (E): H 8.309 8.309 7.644 0.665 RESID 23 (A): N 124.280 124.280 122.994 1.286 RESID 23 (A): C 178.474 178.474 179.639 -1.165 RESID 23 (A): CA 53.406 53.406 55.070 -1.664 RESID 23 (A): H 8.088 8.088 8.503 -0.415 RESID 24 (I): N 120.330 120.330 119.187 1.143 RESID 24 (I): C 176.309 176.309 177.630 -1.321 RESID 24 (I): CA 61.540 61.540 64.104 -2.564 RESID 24 (I): H 7.980 7.980 7.891 0.089 RESID 25 (K): N 124.310 124.310 119.906 4.404 RESID 25 (K): C 176.365 176.365 178.670 -2.305 RESID 25 (K): CA 56.334 56.334 59.159 -2.825 RESID 25 (K): H 8.198 8.198 7.845 0.353 RESID 26 (K): N 122.518 122.518 118.134 4.384 RESID 26 (K): C 176.365 176.365 178.447 -2.082 RESID 26 (K): CA 56.175 56.175 58.633 -2.458 RESID 26 (K): H 8.125 8.125 7.214 0.911 RESID 27 (I): N 122.670 122.670 120.545 2.125 RESID 27 (I): C 176.261 176.261 178.177 -1.916 RESID 27 (I): CA 61.294 61.294 64.286 -2.992 RESID 27 (I): H 8.114 8.114 7.887 0.227 RESID 28 (I): N 125.178 125.178 118.965 6.213 RESID 28 (I): C 175.803 175.803 176.720 -0.917 RESID 28 (I): CA 61.080 61.080 63.243 -2.163 RESID 28 (I): H 8.220 8.220 8.140 0.080 RESID 29 (A): N 127.850 127.850 121.566 6.284 RESID 29 (A): C 177.627 177.627 179.491 -1.864 RESID 29 (A): CA 53.684 53.684 54.706 -1.022 RESID 29 (A): H 8.300 8.300 7.319 0.981 RESID 30 (E): N 120.000 120.000 119.562 0.438 RESID 30 (E): C 176.321 176.321 178.771 -2.450 RESID 30 (E): H 8.258 8.258 7.648 0.610 RESID 31 (F): N 119.128 119.128 117.854 1.274 RESID 31 (F): C 175.180 175.180 178.147 -2.967 RESID 31 (F): CA 57.540 57.540 60.986 -3.446 RESID 31 (F): H 8.061 8.061 7.317 0.744 RESID 32 (D): N 121.800 121.800 119.295 2.505 RESID 32 (D): C 175.894 175.894 178.617 -2.723 RESID 32 (D): CA 54.529 54.529 57.332 -2.803 RESID 32 (D): H 8.275 8.275 7.818 0.457 RESID 33 (V): N 119.648 119.648 119.389 0.259 RESID 33 (V): C 176.268 176.268 178.339 -2.071 RESID 33 (V): CA 62.500 62.500 66.202 -3.702 RESID 33 (V): H 8.059 8.059 7.422 0.637 RESID 34 (V): N 123.882 123.882 120.346 3.536 RESID 34 (V): H 7.774 7.774 8.428 -0.654 RESID 35 (K): N 125.250 125.250 119.681 5.569 RESID 35 (K): C 176.719 176.719 177.412 -0.693 RESID 35 (K): CA 56.502 56.502 59.636 -3.134 RESID 35 (K): H 8.357 8.357 8.082 0.275 RESID 36 (E): N 121.850 121.850 117.088 4.762 RESID 36 (E): C 176.426 176.426 176.098 0.328 RESID 36 (E): H 8.423 8.423 7.762 0.661 RESID 37 (S): N 117.100 117.100 113.680 3.420 RESID 37 (S): C 174.854 174.854 174.786 0.068 RESID 37 (S): CA 58.850 58.850 58.806 0.044 RESID 37 (S): H 8.362 8.362 8.131 0.231 RESID 38 (V): N 121.625 121.625 125.094 -3.469 RESID 38 (V): C 176.246 176.246 174.556 1.690 RESID 38 (V): CA 63.043 63.043 62.215 0.828 RESID 38 (V): H 8.225 8.225 7.666 0.559 RESID 39 (N): N 121.150 121.150 124.750 -3.600 RESID 39 (N): C 175.459 175.459 176.408 -0.949 RESID 39 (N): CA 53.568 53.568 53.747 -0.179 RESID 39 (N): H 8.366 8.366 8.505 -0.139 RESID 40 (E): N 121.500 121.500 118.328 3.172 RESID 40 (E): C 175.459 175.459 176.395 -0.936 RESID 40 (E): CA 56.860 56.860 58.083 -1.223 RESID 40 (E): H 8.370 8.370 8.721 -0.351 RESID 41 (L): N 121.950 121.950 117.763 4.187 RESID 41 (L): C 177.939 177.939 176.203 1.736 RESID 41 (L): CA 56.040 56.040 54.713 1.327 RESID 41 (L): H 8.152 8.152 7.605 0.547 RESID 42 (S): N 113.326 113.326 116.155 -2.829 RESID 42 (S): C 174.660 174.660 176.114 -1.454 RESID 42 (S): CA 58.940 58.940 59.437 -0.497 RESID 42 (S): H 8.373 8.373 7.904 0.469 RESID 43 (E): N 121.521 121.521 122.249 -0.728 RESID 43 (E): C 177.349 177.349 179.053 -1.704 RESID 43 (E): H 7.329 7.329 7.846 -0.517 RESID 44 (K): N 121.240 121.240 118.477 2.763 RESID 44 (K): C 177.246 177.246 178.436 -1.190 RESID 44 (K): CA 56.397 56.397 58.456 -2.059 RESID 44 (K): H 8.103 8.103 7.456 0.647 RESID 45 (A): N 119.568 119.568 121.754 -2.186 RESID 45 (A): C 177.853 177.853 178.776 -0.923 RESID 45 (A): CA 52.560 52.560 55.096 -2.536 RESID 45 (A): H 8.541 8.541 7.369 1.172 RESID 46 (K): N 115.235 115.235 116.129 -0.894 RESID 46 (K): C 177.110 177.110 178.288 -1.178 RESID 46 (K): CA 56.796 56.796 58.536 -1.740 RESID 46 (K): H 7.257 7.257 7.614 -0.357 RESID 47 (T): N 103.239 103.239 111.710 -8.471 RESID 47 (T): C 173.973 173.973 175.238 -1.265 RESID 47 (T): CA 62.740 62.740 63.356 -0.616 RESID 47 (T): H 7.381 7.381 7.523 -0.142 RESID 48 (D): N 122.976 122.976 123.081 -0.105 RESID 48 (D): H 8.031 8.031 7.922 0.109 RESID 49 (P): C 178.106 178.106 178.695 -0.589 RESID 49 (P): CA 64.219 64.219 64.860 -0.641 RESID 50 (Q): N 118.351 118.351 118.799 -0.448 RESID 50 (Q): C 176.944 176.944 178.222 -1.278 RESID 50 (Q): CA 56.800 56.800 58.488 -1.688 RESID 50 (Q): H 8.304 8.304 8.803 -0.499 RESID 51 (A): N 124.206 124.206 122.276 1.930 RESID 51 (A): C 178.490 178.490 179.356 -0.866 RESID 51 (A): CA 53.424 53.424 54.831 -1.407 RESID 51 (A): H 7.547 7.547 7.960 -0.413 RESID 52 (A): N 118.686 118.686 120.356 -1.670 RESID 52 (A): C 177.953 177.953 179.512 -1.559 RESID 52 (A): H 7.931 7.931 7.739 0.192 RESID 53 (E): N 120.075 120.075 118.974 1.101 RESID 53 (E): H 7.729 7.729 7.649 0.080 RESID 55 (L): N 123.640 123.640 118.642 4.998 RESID 55 (L): C 177.587 177.587 179.291 -1.704 RESID 55 (L): CA 55.787 55.787 57.452 -1.665 RESID 55 (L): H 8.215 8.215 8.005 0.210 RESID 56 (N): N 118.520 118.520 117.895 0.625 RESID 56 (N): C 175.700 175.700 176.942 -1.242 RESID 56 (N): CA 54.132 54.132 55.820 -1.688 RESID 56 (N): H 8.250 8.250 8.003 0.247 RESID 57 (K): N 120.960 120.960 119.524 1.436 RESID 57 (K): C 176.637 176.637 177.046 -0.409 RESID 57 (K): H 8.065 8.065 7.493 0.572 RESID 58 (L): N 122.610 122.610 119.322 3.288 RESID 58 (L): C 177.433 177.433 178.547 -1.114 RESID 58 (L): CA 55.120 55.120 57.523 -2.403 RESID 58 (L): H 8.135 8.135 7.412 0.723 RESID 59 (I): N 122.045 122.045 118.447 3.598 RESID 59 (I): CA 61.535 61.535 63.977 -2.442 RESID 59 (I): H 8.220 8.220 7.504 0.716 RESID 60 (E): N 124.000 124.000 118.824 5.176 RESID 60 (E): C 177.007 177.007 177.460 -0.453 RESID 60 (E): CA 56.722 56.722 58.251 -1.529 RESID 60 (E): H 8.340 8.340 7.764 0.576 RESID 61 (G): N 110.520 110.520 107.283 3.237 RESID 61 (G): C 174.002 174.002 174.305 -0.303 RESID 61 (G): CA 45.405 45.405 44.677 0.728 RESID 61 (G): H 8.557 8.557 7.708 0.849 RESID 62 (Y): N 119.600 119.600 121.382 -1.782 RESID 62 (Y): C 175.940 175.940 176.306 -0.366 RESID 62 (Y): CA 58.108 58.108 58.943 -0.835 RESID 62 (Y): H 7.980 7.980 7.367 0.613 RESID 63 (T): N 116.304 116.304 119.219 -2.915 RESID 63 (T): C 173.796 173.796 174.208 -0.412 RESID 63 (T): H 8.049 8.049 8.258 -0.209 RESID 64 (Y): N 122.050 122.050 117.850 4.200 RESID 64 (Y): C 176.290 176.290 174.326 1.964 RESID 64 (Y): CA 58.533 58.533 56.277 2.256 RESID 64 (Y): H 8.133 8.133 7.708 0.425 RESID 65 (G): N 110.456 110.456 107.500 2.956 RESID 65 (G): C 174.340 174.340 174.283 0.057 RESID 65 (G): CA 45.328 45.328 45.624 -0.296 RESID 65 (G): H 7.747 7.747 8.522 -0.775 RESID 66 (E): N 120.783 120.783 118.656 2.127 RESID 66 (E): C 176.895 176.895 176.344 0.551 RESID 66 (E): CA 56.804 56.804 56.505 0.299 RESID 66 (E): H 8.243 8.243 8.321 -0.078 RESID 67 (E): N 121.587 121.587 120.849 0.738 RESID 67 (E): C 176.340 176.340 176.011 0.329 RESID 67 (E): H 8.611 8.611 8.375 0.236 RESID 68 (R): N 121.790 121.790 120.927 0.863 RESID 68 (R): C 176.350 176.350 175.810 0.540 RESID 68 (R): H 8.267 8.267 8.367 -0.100 RESID 69 (K): N 118.431 118.431 118.690 -0.259 RESID 69 (K): H 7.567 7.567 8.407 -0.840 RESID 70 (L): C 177.338 177.338 177.874 -0.536 RESID 70 (L): CA 55.533 55.533 56.613 -1.080 RESID 71 (Y): N 119.504 119.504 117.387 2.117 RESID 71 (Y): H 7.997 7.997 7.694 0.303 RESID 72 (D): C 176.528 176.528 178.437 -1.909 RESID 72 (D): CA 54.693 54.693 57.223 -2.530 RESID 73 (S): N 117.000 117.000 116.059 0.941 RESID 73 (S): C 174.950 174.950 176.398 -1.448 RESID 73 (S): CA 58.997 58.997 60.921 -1.924 RESID 73 (S): H 8.282 8.282 7.532 0.750 RESID 74 (A): N 125.422 125.422 124.752 0.670 RESID 74 (A): C 178.389 178.389 179.446 -1.057 RESID 74 (A): CA 53.433 53.433 55.180 -1.747 RESID 74 (A): H 8.339 8.339 7.996 0.343 RESID 75 (L): N 120.019 120.019 118.332 1.687 RESID 75 (L): C 177.954 177.954 178.956 -1.002 RESID 75 (L): CA 55.780 55.780 57.295 -1.515 RESID 75 (L): H 7.948 7.948 7.634 0.314 RESID 76 (S): N 113.321 113.321 115.109 -1.788 RESID 76 (S): C 174.784 174.784 176.782 -1.998 RESID 76 (S): CA 59.173 59.173 61.958 -2.785 RESID 76 (S): H 7.951 7.951 7.662 0.289 RESID 77 (K): N 122.710 122.710 121.038 1.672 RESID 77 (K): C 176.734 176.734 178.724 -1.990 RESID 77 (K): CA 58.390 58.390 59.352 -0.962 RESID 77 (K): H 8.170 8.170 7.655 0.515 RESID 78 (I): N 121.521 121.521 119.080 2.441 RESID 78 (I): C 176.512 176.512 177.915 -1.403 RESID 78 (I): H 8.160 8.160 7.206 0.954 RESID 79 (E): N 123.840 123.840 121.323 2.517 RESID 79 (E): CA 55.478 55.478 59.978 -4.500 RESID 79 (E): H 8.360 8.360 8.029 0.331 RESID 80 (K): N 122.143 122.143 119.507 2.636 RESID 80 (K): C 176.937 176.937 179.239 -2.302 RESID 80 (K): CA 56.500 56.500 59.382 -2.882 RESID 80 (K): H 8.231 8.231 7.640 0.591 RESID 81 (L): N 122.095 122.095 121.199 0.896 RESID 81 (L): C 177.531 177.531 178.890 -1.359 RESID 81 (L): H 8.050 8.050 7.405 0.645 RESID 82 (I): N 120.609 120.609 118.900 1.709 RESID 82 (I): CA 61.360 61.360 65.319 -3.959 RESID 82 (I): H 8.000 8.000 7.639 0.361 RESID 83 (E): N 124.611 124.611 118.243 6.368 RESID 83 (E): C 177.298 177.298 178.304 -1.006 RESID 83 (E): H 8.380 8.380 7.722 0.658 RESID 84 (T): N 115.107 115.107 113.690 1.417 RESID 84 (T): C 174.400 174.400 175.618 -1.218 RESID 84 (T): CA 62.659 62.659 64.440 -1.781 RESID 84 (T): H 8.064 8.064 7.285 0.779 RESID 85 (L): N 124.150 124.150 120.390 3.760 RESID 85 (L): C 177.120 177.120 176.751 0.369 RESID 85 (L): CA 55.020 55.020 55.564 -0.544 RESID 85 (L): H 8.238 8.238 7.326 0.912 RESID 86 (S): N 114.913 114.913 115.764 -0.851 RESID 86 (S): H 7.678 7.678 7.381 0.297 RESID 87 (P): CA 63.550 63.550 63.933 -0.383 RESID 88 (A): N 123.767 123.767 120.083 3.684 RESID 88 (A): C 178.131 178.131 177.028 1.103 RESID 88 (A): CA 52.878 52.878 53.733 -0.856 RESID 88 (A): H 8.342 8.342 8.370 -0.028 RESID 89 (R): N 119.159 119.159 120.181 -1.022 RESID 89 (R): C 176.620 176.620 174.270 2.350 RESID 89 (R): H 8.133 8.133 8.350 -0.217 RESID 90 (S): N 116.910 116.910 120.606 -3.696 RESID 90 (S): C 174.887 174.887 173.564 1.323 RESID 90 (S): H 8.322 8.322 8.419 -0.097 RESID 91 (K): N 123.457 123.457 122.630 0.827 RESID 91 (K): C 176.970 176.970 175.937 1.033 RESID 91 (K): H 8.396 8.396 8.422 -0.026 RESID 92 (S): N 116.692 116.692 121.593 -4.901 RESID 92 (S): C 174.573 174.573 174.131 0.442 RESID 92 (S): CA 58.600 58.600 59.038 -0.438 RESID 92 (S): H 8.297 8.297 8.679 -0.382 RESID 93 (Q): N 121.916 121.916 122.058 -0.142 RESID 93 (Q): C 175.971 175.971 174.455 1.516 RESID 93 (Q): H 8.325 8.325 8.159 0.166 RESID 94 (S): N 117.385 117.385 116.569 0.816 RESID 94 (S): C 173.940 173.940 173.113 0.827 RESID 94 (S): CA 58.520 58.520 58.726 -0.206 RESID 94 (S): H 8.352 8.352 8.231 0.121 RESID 95 (T): N 120.756 120.756 113.886 6.870 RESID 95 (T): H 7.805 7.805 7.706 0.099 RESID 99 (R): C 176.250 176.250 176.146 0.104 RESID 99 (R): CA 56.157 56.157 58.429 -2.272 RESID 100 (N): N 118.482 118.482 117.612 0.870 RESID 100 (N): H 8.272 8.272 8.145 0.127 RESID 101 (R): C 176.280 176.280 175.414 0.866 RESID 102 (N): N 118.688 118.688 119.079 -0.391 RESID 102 (N): C 174.996 174.996 175.068 -0.072 RESID 102 (N): CA 53.609 53.609 53.374 0.235 RESID 102 (N): H 8.424 8.424 8.074 0.350 RESID 103 (N): N 118.865 118.865 116.571 2.294 RESID 103 (N): C 175.040 175.040 174.615 0.425 RESID 103 (N): CA 53.812 53.812 54.124 -0.312 RESID 103 (N): H 8.282 8.282 8.480 -0.198 RESID 104 (R): N 120.875 120.875 115.745 5.130 RESID 104 (R): H 8.140 8.140 8.000 0.140 RESID 106 (I): C 175.408 175.408 177.218 -1.810 RESID 106 (I): CA 61.395 61.395 62.561 -1.166 N HA C CA CB H RESID 3 (I): -1.620 ----- 0.983 -0.905 ----- -0.010 RESID 4 (V): 6.663 ----- -0.488 -0.941 ----- -0.030 RESID 5 (S): 2.610 ----- -0.566 -2.644 ----- -0.089 RESID 6 (Q): 3.098 ----- 1.175 0.259 ----- 0.482 RESID 7 (T): 0.321 ----- -0.946 ----- ----- 0.520 RESID 8 (R): 0.000 ----- -1.916 -3.289 ----- 0.467 RESID 9 (N): 1.523 ----- 0.437 ----- ----- 0.587 RESID 10 (K): 0.986 ----- -2.076 -1.936 ----- 0.112 RESID 11 (E): 1.144 ----- -2.125 -2.713 ----- 0.652 RESID 12 (L): 0.718 ----- -1.216 -2.760 ----- -0.118 RESID 13 (L): 5.600 ----- -1.059 -2.950 ----- 0.022 RESID 14 (D): 0.157 ----- -2.176 -3.437 ----- 0.212 RESID 15 (K): 1.462 ----- -3.292 ----- ----- 0.196 RESID 16 (K): 1.641 ----- -2.015 -2.490 ----- 0.415 RESID 17 (I): 2.797 ----- ----- ----- ----- -0.052 RESID 18 (R): ----- ----- -1.861 ----- ----- ----- RESID 19 (S): 2.517 ----- -1.103 -2.559 ----- 0.633 RESID 20 (E): 1.046 ----- -2.142 -2.457 ----- 0.555 RESID 21 (I): 5.580 ----- -1.437 -3.209 ----- 0.610 RESID 22 (E): 3.044 ----- -2.839 ----- ----- 0.665 RESID 23 (A): 1.286 ----- -1.165 -1.664 ----- -0.415 RESID 24 (I): 1.143 ----- -1.321 -2.564 ----- 0.089 RESID 25 (K): 4.404 ----- -2.305 -2.825 ----- 0.353 RESID 26 (K): 4.384 ----- -2.082 -2.458 ----- 0.911 RESID 27 (I): 2.125 ----- -1.916 -2.992 ----- 0.227 RESID 28 (I): 6.213 ----- -0.917 -2.163 ----- 0.080 RESID 29 (A): 6.284 ----- -1.864 -1.022 ----- 0.981 RESID 30 (E): 0.438 ----- -2.450 ----- ----- 0.610 RESID 31 (F): 1.274 ----- -2.967 -3.446 ----- 0.744 RESID 32 (D): 2.505 ----- -2.723 -2.803 ----- 0.457 RESID 33 (V): 0.259 ----- -2.071 -3.702 ----- 0.637 RESID 34 (V): 3.536 ----- ----- ----- ----- -0.654 RESID 35 (K): 5.569 ----- -0.693 -3.134 ----- 0.275 RESID 36 (E): 4.762 ----- 0.328 ----- ----- 0.661 RESID 37 (S): 3.420 ----- 0.068 0.044 ----- 0.231 RESID 38 (V): -3.469 ----- 1.690 0.828 ----- 0.559 RESID 39 (N): -3.600 ----- -0.949 -0.179 ----- -0.139 RESID 40 (E): 3.172 ----- -0.936 -1.223 ----- -0.351 RESID 41 (L): 4.187 ----- 1.736 1.327 ----- 0.547 RESID 42 (S): -2.829 ----- -1.454 -0.497 ----- 0.469 RESID 43 (E): -0.728 ----- -1.704 ----- ----- -0.517 RESID 44 (K): 2.763 ----- -1.190 -2.059 ----- 0.647 RESID 45 (A): -2.186 ----- -0.923 -2.536 ----- 1.172 RESID 46 (K): -0.894 ----- -1.178 -1.740 ----- -0.357 RESID 47 (T): -8.471 ----- -1.265 -0.616 ----- -0.142 RESID 48 (D): -0.105 ----- ----- ----- ----- 0.109 RESID 49 (P): ----- ----- -0.589 -0.641 ----- ----- RESID 50 (Q): -0.448 ----- -1.278 -1.688 ----- -0.499 RESID 51 (A): 1.930 ----- -0.866 -1.407 ----- -0.413 RESID 52 (A): -1.670 ----- -1.559 ----- ----- 0.192 RESID 53 (E): 1.101 ----- ----- ----- ----- 0.080 RESID 55 (L): 4.998 ----- -1.704 -1.665 ----- 0.210 RESID 56 (N): 0.625 ----- -1.242 -1.688 ----- 0.247 RESID 57 (K): 1.436 ----- -0.409 ----- ----- 0.572 RESID 58 (L): 3.288 ----- -1.114 -2.403 ----- 0.723 RESID 59 (I): 3.598 ----- ----- -2.442 ----- 0.716 RESID 60 (E): 5.176 ----- -0.453 -1.529 ----- 0.576 RESID 61 (G): 3.237 ----- -0.303 0.728 ----- 0.849 RESID 62 (Y): -1.782 ----- -0.366 -0.835 ----- 0.613 RESID 63 (T): -2.915 ----- -0.412 ----- ----- -0.209 RESID 64 (Y): 4.200 ----- 1.964 2.256 ----- 0.425 RESID 65 (G): 2.956 ----- 0.057 -0.296 ----- -0.775 RESID 66 (E): 2.127 ----- 0.551 0.299 ----- -0.078 RESID 67 (E): 0.738 ----- 0.329 ----- ----- 0.236 RESID 68 (R): 0.863 ----- 0.540 ----- ----- -0.100 RESID 69 (K): -0.259 ----- ----- ----- ----- -0.840 RESID 70 (L): ----- ----- -0.536 -1.080 ----- ----- RESID 71 (Y): 2.117 ----- ----- ----- ----- 0.303 RESID 72 (D): ----- ----- -1.909 -2.530 ----- ----- RESID 73 (S): 0.941 ----- -1.448 -1.924 ----- 0.750 RESID 74 (A): 0.670 ----- -1.057 -1.747 ----- 0.343 RESID 75 (L): 1.687 ----- -1.002 -1.515 ----- 0.314 RESID 76 (S): -1.788 ----- -1.998 -2.785 ----- 0.289 RESID 77 (K): 1.672 ----- -1.990 -0.962 ----- 0.515 RESID 78 (I): 2.441 ----- -1.403 ----- ----- 0.954 RESID 79 (E): 2.517 ----- ----- -4.500 ----- 0.331 RESID 80 (K): 2.636 ----- -2.302 -2.882 ----- 0.591 RESID 81 (L): 0.896 ----- -1.359 ----- ----- 0.645 RESID 82 (I): 1.709 ----- ----- -3.959 ----- 0.361 RESID 83 (E): 6.368 ----- -1.006 ----- ----- 0.658 RESID 84 (T): 1.417 ----- -1.218 -1.781 ----- 0.779 RESID 85 (L): 3.760 ----- 0.369 -0.544 ----- 0.912 RESID 86 (S): -0.851 ----- ----- ----- ----- 0.297 RESID 87 (P): ----- ----- ----- -0.383 ----- ----- RESID 88 (A): 3.684 ----- 1.103 -0.856 ----- -0.028 RESID 89 (R): -1.022 ----- 2.350 ----- ----- -0.217 RESID 90 (S): -3.696 ----- 1.323 ----- ----- -0.097 RESID 91 (K): 0.827 ----- 1.033 ----- ----- -0.026 RESID 92 (S): -4.901 ----- 0.442 -0.438 ----- -0.382 RESID 93 (Q): -0.142 ----- 1.516 ----- ----- 0.166 RESID 94 (S): 0.816 ----- 0.827 -0.206 ----- 0.121 RESID 95 (T): 6.870 ----- ----- ----- ----- 0.099 RESID 99 (R): ----- ----- 0.104 -2.272 ----- ----- RESID 100 (N): 0.870 ----- ----- ----- ----- 0.127 RESID 101 (R): ----- ----- 0.866 ----- ----- ----- RESID 102 (N): -0.391 ----- -0.072 0.235 ----- 0.350 RESID 103 (N): 2.294 ----- 0.425 -0.312 ----- -0.198 RESID 104 (R): 5.130 ----- ----- ----- ----- 0.140 RESID 106 (I): ----- ----- -1.810 -1.166 ----- ----- DATA CS_STAT_INFO N RMS: 3.114 ppm Count: 92 Average Difference: -1.498 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.468 ppm Count: 86 Average Difference: 0.789 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 2.090 ppm Count: 69 Average Difference: 1.581 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 92 Average Difference: -0.251 +/- 0.421 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 121.061 -4.757 RESID 2 (S): C 174.710 174.710 176.256 -1.546 RESID 2 (S): CA 58.908 58.908 61.145 -2.236 RESID 2 (S): H 8.003 8.003 8.771 -0.768 RESID 3 (I): N 122.062 122.062 123.455 -1.393 RESID 3 (I): C 176.750 176.750 176.863 -0.113 RESID 3 (I): CA 61.786 61.786 63.310 -1.524 RESID 3 (I): H 7.957 7.957 8.295 -0.338 RESID 4 (V): N 122.674 122.674 114.431 8.243 RESID 4 (V): C 176.221 176.221 175.437 0.784 RESID 4 (V): CA 62.970 62.970 61.712 1.258 RESID 4 (V): H 7.970 7.970 7.427 0.543 RESID 5 (S): N 117.750 117.750 115.188 2.562 RESID 5 (S): C 174.858 174.858 175.918 -1.060 RESID 5 (S): CA 58.630 58.630 59.855 -1.225 RESID 5 (S): H 8.093 8.093 7.842 0.251 RESID 6 (Q): N 121.961 121.961 121.924 0.037 RESID 6 (Q): C 176.467 176.467 178.087 -1.620 RESID 6 (Q): CA 56.226 56.226 58.126 -1.900 RESID 6 (Q): H 8.371 8.371 8.422 -0.051 RESID 7 (T): N 115.325 115.325 114.637 0.688 RESID 7 (T): C 174.752 174.752 174.235 0.517 RESID 7 (T): H 8.152 8.152 7.892 0.260 RESID 8 (R): N 122.530 122.530 120.912 1.618 RESID 8 (R): C 176.200 176.200 176.605 -0.405 RESID 8 (R): CA 56.570 56.570 54.566 2.004 RESID 8 (R): H 8.211 8.211 8.012 0.199 RESID 9 (N): N 119.600 119.600 120.468 -0.868 RESID 9 (N): C 177.164 177.164 177.235 -0.071 RESID 9 (N): H 8.398 8.398 8.665 -0.267 RESID 10 (K): N 121.600 121.600 120.070 1.530 RESID 10 (K): C 176.845 176.845 178.679 -1.834 RESID 10 (K): CA 57.110 57.110 59.317 -2.207 RESID 10 (K): H 8.190 8.190 8.473 -0.283 RESID 11 (E): N 120.700 120.700 118.912 1.788 RESID 11 (E): C 176.825 176.825 178.778 -1.953 RESID 11 (E): CA 56.690 56.690 59.340 -2.650 RESID 11 (E): H 8.323 8.323 7.682 0.641 RESID 12 (L): N 122.390 122.390 121.216 1.174 RESID 12 (L): C 177.670 177.670 178.925 -1.255 RESID 12 (L): CA 55.470 55.470 58.365 -2.896 RESID 12 (L): H 8.155 8.155 7.531 0.624 RESID 13 (L): N 122.570 122.570 116.391 6.179 RESID 13 (L): C 177.510 177.510 178.578 -1.068 RESID 13 (L): CA 55.581 55.581 58.482 -2.901 RESID 13 (L): H 8.220 8.220 8.091 0.129 RESID 14 (D): N 120.780 120.780 120.837 -0.057 RESID 14 (D): C 176.480 176.480 178.648 -2.168 RESID 14 (D): CA 54.650 54.650 58.296 -3.646 RESID 14 (D): H 8.243 8.243 8.431 -0.188 RESID 15 (K): N 120.900 120.900 119.065 1.835 RESID 15 (K): C 175.580 175.580 179.116 -3.536 RESID 15 (K): H 8.052 8.052 8.094 -0.042 RESID 16 (K): N 121.980 121.980 120.326 1.654 RESID 16 (K): C 176.887 176.887 178.865 -1.978 RESID 16 (K): CA 56.334 56.334 58.581 -2.247 RESID 16 (K): H 8.243 8.243 7.652 0.591 RESID 17 (I): N 121.940 121.940 119.958 1.982 RESID 17 (I): H 8.110 8.110 8.504 -0.394 RESID 18 (R): C 176.520 176.520 178.683 -2.163 RESID 19 (S): N 117.150 117.150 116.045 1.105 RESID 19 (S): C 175.167 175.167 176.608 -1.441 RESID 19 (S): CA 58.840 58.840 62.316 -3.477 RESID 19 (S): H 8.396 8.396 7.849 0.547 RESID 20 (E): N 123.176 123.176 121.779 1.397 RESID 20 (E): C 176.921 176.921 178.995 -2.074 RESID 20 (E): CA 56.860 56.860 59.278 -2.418 RESID 20 (E): H 8.478 8.478 8.009 0.469 RESID 21 (I): N 120.550 120.550 115.737 4.813 RESID 21 (I): C 176.550 176.550 178.275 -1.725 RESID 21 (I): CA 61.630 61.630 65.024 -3.394 RESID 21 (I): H 8.080 8.080 7.491 0.589 RESID 22 (E): N 123.685 123.685 120.583 3.102 RESID 22 (E): C 176.109 176.109 179.051 -2.942 RESID 22 (E): H 8.309 8.309 7.721 0.588 RESID 23 (A): N 124.280 124.280 122.854 1.426 RESID 23 (A): C 178.474 178.474 179.634 -1.160 RESID 23 (A): CA 53.406 53.406 55.039 -1.633 RESID 23 (A): H 8.088 8.088 8.187 -0.099 RESID 24 (I): N 120.330 120.330 118.890 1.440 RESID 24 (I): C 176.309 176.309 177.837 -1.528 RESID 24 (I): CA 61.540 61.540 65.174 -3.634 RESID 24 (I): H 7.980 7.980 8.389 -0.409 RESID 25 (K): N 124.310 124.310 119.930 4.380 RESID 25 (K): C 176.365 176.365 178.847 -2.482 RESID 25 (K): CA 56.334 56.334 59.224 -2.889 RESID 25 (K): H 8.198 8.198 8.174 0.024 RESID 26 (K): N 122.518 122.518 118.823 3.695 RESID 26 (K): C 176.365 176.365 178.728 -2.363 RESID 26 (K): CA 56.175 56.175 58.523 -2.348 RESID 26 (K): H 8.125 8.125 7.307 0.818 RESID 27 (I): N 122.670 122.670 120.513 2.157 RESID 27 (I): C 176.261 176.261 177.782 -1.521 RESID 27 (I): CA 61.294 61.294 64.986 -3.692 RESID 27 (I): H 8.114 8.114 7.514 0.600 RESID 28 (I): N 125.178 125.178 118.893 6.285 RESID 28 (I): C 175.803 175.803 176.851 -1.048 RESID 28 (I): CA 61.080 61.080 64.475 -3.394 RESID 28 (I): H 8.220 8.220 8.035 0.185 RESID 29 (A): N 127.850 127.850 120.995 6.855 RESID 29 (A): C 177.627 177.627 179.520 -1.893 RESID 29 (A): CA 53.684 53.684 54.558 -0.874 RESID 29 (A): H 8.300 8.300 7.180 1.120 RESID 30 (E): N 120.000 120.000 119.450 0.550 RESID 30 (E): C 176.321 176.321 178.923 -2.602 RESID 30 (E): H 8.258 8.258 7.678 0.580 RESID 31 (F): N 119.128 119.128 117.737 1.391 RESID 31 (F): C 175.180 175.180 178.130 -2.950 RESID 31 (F): CA 57.540 57.540 60.805 -3.265 RESID 31 (F): H 8.061 8.061 7.455 0.606 RESID 32 (D): N 121.800 121.800 118.770 3.030 RESID 32 (D): C 175.894 175.894 177.973 -2.079 RESID 32 (D): CA 54.529 54.529 56.664 -2.135 RESID 32 (D): H 8.275 8.275 7.744 0.531 RESID 33 (V): N 119.648 119.648 118.374 1.274 RESID 33 (V): C 176.268 176.268 177.736 -1.468 RESID 33 (V): CA 62.500 62.500 65.099 -2.599 RESID 33 (V): H 8.059 8.059 7.448 0.611 RESID 34 (V): N 123.882 123.882 116.673 7.209 RESID 34 (V): H 7.774 7.774 7.645 0.129 RESID 35 (K): N 125.250 125.250 121.452 3.798 RESID 35 (K): C 176.719 176.719 175.645 1.074 RESID 35 (K): CA 56.502 56.502 56.896 -0.394 RESID 35 (K): H 8.357 8.357 7.538 0.819 RESID 36 (E): N 121.850 121.850 123.990 -2.140 RESID 36 (E): C 176.426 176.426 177.505 -1.079 RESID 36 (E): H 8.423 8.423 8.551 -0.128 RESID 37 (S): N 117.100 117.100 116.681 0.419 RESID 37 (S): C 174.854 174.854 176.790 -1.936 RESID 37 (S): CA 58.850 58.850 61.351 -2.501 RESID 37 (S): H 8.362 8.362 8.477 -0.115 RESID 38 (V): N 121.625 121.625 123.238 -1.613 RESID 38 (V): C 176.246 176.246 177.046 -0.800 RESID 38 (V): CA 63.043 63.043 65.156 -2.113 RESID 38 (V): H 8.225 8.225 8.220 0.005 RESID 39 (N): N 121.150 121.150 114.750 6.400 RESID 39 (N): C 175.459 175.459 174.892 0.567 RESID 39 (N): CA 53.568 53.568 53.696 -0.128 RESID 39 (N): H 8.366 8.366 7.652 0.714 RESID 40 (E): N 121.500 121.500 118.827 2.673 RESID 40 (E): C 175.459 175.459 175.067 0.392 RESID 40 (E): CA 56.860 56.860 55.028 1.832 RESID 40 (E): H 8.370 8.370 7.976 0.394 RESID 41 (L): N 121.950 121.950 119.624 2.326 RESID 41 (L): C 177.939 177.939 177.948 -0.009 RESID 41 (L): CA 56.040 56.040 56.034 0.006 RESID 41 (L): H 8.152 8.152 8.209 -0.057 RESID 42 (S): N 113.326 113.326 117.741 -4.415 RESID 42 (S): C 174.660 174.660 176.742 -2.082 RESID 42 (S): CA 58.940 58.940 61.792 -2.852 RESID 42 (S): H 8.373 8.373 8.156 0.217 RESID 43 (E): N 121.521 121.521 120.443 1.078 RESID 43 (E): C 177.349 177.349 178.770 -1.421 RESID 43 (E): H 7.329 7.329 8.053 -0.724 RESID 44 (K): N 121.240 121.240 119.499 1.741 RESID 44 (K): C 177.246 177.246 178.693 -1.447 RESID 44 (K): CA 56.397 56.397 59.345 -2.948 RESID 44 (K): H 8.103 8.103 8.207 -0.104 RESID 45 (A): N 119.568 119.568 121.946 -2.378 RESID 45 (A): C 177.853 177.853 179.153 -1.300 RESID 45 (A): CA 52.560 52.560 54.728 -2.168 RESID 45 (A): H 8.541 8.541 7.587 0.954 RESID 46 (K): N 115.235 115.235 117.577 -2.342 RESID 46 (K): C 177.110 177.110 178.602 -1.492 RESID 46 (K): CA 56.796 56.796 58.697 -1.901 RESID 46 (K): H 7.257 7.257 7.580 -0.323 RESID 47 (T): N 103.239 103.239 110.164 -6.925 RESID 47 (T): C 173.973 173.973 174.884 -0.911 RESID 47 (T): CA 62.740 62.740 63.321 -0.581 RESID 47 (T): H 7.381 7.381 7.526 -0.145 RESID 48 (D): N 122.976 122.976 121.942 1.034 RESID 48 (D): H 8.031 8.031 7.923 0.108 RESID 49 (P): C 178.106 178.106 178.281 -0.175 RESID 49 (P): CA 64.219 64.219 64.875 -0.656 RESID 50 (Q): N 118.351 118.351 118.753 -0.402 RESID 50 (Q): C 176.944 176.944 178.612 -1.668 RESID 50 (Q): CA 56.800 56.800 58.460 -1.660 RESID 50 (Q): H 8.304 8.304 7.954 0.350 RESID 51 (A): N 124.206 124.206 122.814 1.392 RESID 51 (A): C 178.490 178.490 178.820 -0.330 RESID 51 (A): CA 53.424 53.424 54.959 -1.535 RESID 51 (A): H 7.547 7.547 8.837 -1.290 RESID 52 (A): N 118.686 118.686 119.937 -1.251 RESID 52 (A): C 177.953 177.953 179.410 -1.457 RESID 52 (A): H 7.931 7.931 7.857 0.074 RESID 53 (E): N 120.075 120.075 117.661 2.414 RESID 53 (E): H 7.729 7.729 7.850 -0.121 RESID 55 (L): N 123.640 123.640 120.525 3.115 RESID 55 (L): C 177.587 177.587 178.262 -0.675 RESID 55 (L): CA 55.787 55.787 57.249 -1.462 RESID 55 (L): H 8.215 8.215 7.906 0.309 RESID 56 (N): N 118.520 118.520 116.427 2.093 RESID 56 (N): C 175.700 175.700 176.163 -0.463 RESID 56 (N): CA 54.132 54.132 54.990 -0.858 RESID 56 (N): H 8.250 8.250 8.022 0.228 RESID 57 (K): N 120.960 120.960 117.475 3.485 RESID 57 (K): C 176.637 176.637 176.443 0.194 RESID 57 (K): H 8.065 8.065 7.622 0.443 RESID 58 (L): N 122.610 122.610 120.160 2.450 RESID 58 (L): C 177.433 177.433 176.575 0.858 RESID 58 (L): CA 55.120 55.120 55.074 0.046 RESID 58 (L): H 8.135 8.135 7.554 0.581 RESID 59 (I): N 122.045 122.045 118.401 3.644 RESID 59 (I): CA 61.535 61.535 62.420 -0.885 RESID 59 (I): H 8.220 8.220 8.098 0.122 RESID 60 (E): N 124.000 124.000 121.502 2.498 RESID 60 (E): C 177.007 177.007 177.789 -0.782 RESID 60 (E): CA 56.722 56.722 59.368 -2.646 RESID 60 (E): H 8.340 8.340 8.712 -0.372 RESID 61 (G): N 110.520 110.520 105.757 4.763 RESID 61 (G): C 174.002 174.002 174.311 -0.309 RESID 61 (G): CA 45.405 45.405 44.392 1.013 RESID 61 (G): H 8.557 8.557 8.425 0.132 RESID 62 (Y): N 119.600 119.600 120.776 -1.176 RESID 62 (Y): C 175.940 175.940 176.316 -0.376 RESID 62 (Y): CA 58.108 58.108 60.563 -2.455 RESID 62 (Y): H 7.980 7.980 7.383 0.597 RESID 63 (T): N 116.304 116.304 115.581 0.723 RESID 63 (T): C 173.796 173.796 173.410 0.386 RESID 63 (T): H 8.049 8.049 7.901 0.148 RESID 64 (Y): N 122.050 122.050 126.488 -4.438 RESID 64 (Y): C 176.290 176.290 175.002 1.288 RESID 64 (Y): CA 58.533 58.533 57.867 0.666 RESID 64 (Y): H 8.133 8.133 8.804 -0.671 RESID 65 (G): N 110.456 110.456 111.023 -0.567 RESID 65 (G): C 174.340 174.340 175.243 -0.903 RESID 65 (G): CA 45.328 45.328 45.497 -0.169 RESID 65 (G): H 7.747 7.747 8.583 -0.836 RESID 66 (E): N 120.783 120.783 120.900 -0.117 RESID 66 (E): C 176.895 176.895 178.278 -1.383 RESID 66 (E): CA 56.804 56.804 59.622 -2.818 RESID 66 (E): H 8.243 8.243 8.559 -0.316 RESID 67 (E): N 121.587 121.587 117.155 4.432 RESID 67 (E): C 176.340 176.340 177.833 -1.493 RESID 67 (E): H 8.611 8.611 8.479 0.132 RESID 68 (R): N 121.790 121.790 121.076 0.714 RESID 68 (R): C 176.350 176.350 178.347 -1.997 RESID 68 (R): H 8.267 8.267 8.294 -0.027 RESID 69 (K): N 118.431 118.431 119.468 -1.037 RESID 69 (K): H 7.567 7.567 7.549 0.018 RESID 70 (L): C 177.338 177.338 178.632 -1.294 RESID 70 (L): CA 55.533 55.533 57.876 -2.343 RESID 71 (Y): N 119.504 119.504 115.910 3.594 RESID 71 (Y): H 7.997 7.997 7.515 0.482 RESID 72 (D): C 176.528 176.528 178.557 -2.029 RESID 72 (D): CA 54.693 54.693 57.016 -2.323 RESID 73 (S): N 117.000 117.000 115.684 1.316 RESID 73 (S): C 174.950 174.950 175.421 -0.471 RESID 73 (S): CA 58.997 58.997 60.793 -1.796 RESID 73 (S): H 8.282 8.282 8.246 0.036 RESID 74 (A): N 125.422 125.422 124.748 0.674 RESID 74 (A): C 178.389 178.389 179.183 -0.794 RESID 74 (A): CA 53.433 53.433 54.823 -1.390 RESID 74 (A): H 8.339 8.339 7.295 1.044 RESID 75 (L): N 120.019 120.019 118.279 1.740 RESID 75 (L): C 177.954 177.954 178.990 -1.036 RESID 75 (L): CA 55.780 55.780 56.998 -1.218 RESID 75 (L): H 7.948 7.948 7.754 0.194 RESID 76 (S): N 113.321 113.321 114.564 -1.243 RESID 76 (S): C 174.784 174.784 176.461 -1.677 RESID 76 (S): CA 59.173 59.173 61.793 -2.620 RESID 76 (S): H 7.951 7.951 7.746 0.205 RESID 77 (K): N 122.710 122.710 121.841 0.869 RESID 77 (K): C 176.734 176.734 178.833 -2.099 RESID 77 (K): CA 58.390 58.390 59.097 -0.707 RESID 77 (K): H 8.170 8.170 7.249 0.921 RESID 78 (I): N 121.521 121.521 119.538 1.983 RESID 78 (I): C 176.512 176.512 178.092 -1.580 RESID 78 (I): H 8.160 8.160 7.508 0.652 RESID 79 (E): N 123.840 123.840 120.996 2.844 RESID 79 (E): CA 55.478 55.478 59.744 -4.266 RESID 79 (E): H 8.360 8.360 8.107 0.253 RESID 80 (K): N 122.143 122.143 119.967 2.176 RESID 80 (K): C 176.937 176.937 179.102 -2.165 RESID 80 (K): CA 56.500 56.500 59.265 -2.765 RESID 80 (K): H 8.231 8.231 7.462 0.769 RESID 81 (L): N 122.095 122.095 122.133 -0.038 RESID 81 (L): C 177.531 177.531 178.684 -1.153 RESID 81 (L): H 8.050 8.050 7.824 0.226 RESID 82 (I): N 120.609 120.609 118.070 2.539 RESID 82 (I): CA 61.360 61.360 65.364 -4.004 RESID 82 (I): H 8.000 8.000 8.199 -0.199 RESID 83 (E): N 124.611 124.611 120.232 4.379 RESID 83 (E): C 177.298 177.298 179.553 -2.255 RESID 83 (E): H 8.380 8.380 8.102 0.278 RESID 84 (T): N 115.107 115.107 116.095 -0.988 RESID 84 (T): C 174.400 174.400 175.608 -1.208 RESID 84 (T): CA 62.659 62.659 66.160 -3.501 RESID 84 (T): H 8.064 8.064 8.102 -0.038 RESID 85 (L): N 124.150 124.150 119.508 4.642 RESID 85 (L): C 177.120 177.120 176.923 0.197 RESID 85 (L): CA 55.020 55.020 55.524 -0.504 RESID 85 (L): H 8.238 8.238 7.366 0.872 RESID 86 (S): N 114.913 114.913 114.781 0.132 RESID 86 (S): H 7.678 7.678 7.484 0.194 RESID 87 (P): CA 63.550 63.550 64.478 -0.929 RESID 88 (A): N 123.767 123.767 119.800 3.967 RESID 88 (A): C 178.131 178.131 176.983 1.148 RESID 88 (A): CA 52.878 52.878 52.105 0.773 RESID 88 (A): H 8.342 8.342 7.683 0.659 RESID 89 (R): N 119.159 119.159 120.898 -1.739 RESID 89 (R): C 176.620 176.620 176.528 0.092 RESID 89 (R): H 8.133 8.133 8.516 -0.383 RESID 90 (S): N 116.910 116.910 117.302 -0.392 RESID 90 (S): C 174.887 174.887 173.906 0.981 RESID 90 (S): H 8.322 8.322 8.400 -0.078 RESID 91 (K): N 123.457 123.457 125.373 -1.916 RESID 91 (K): C 176.970 176.970 175.682 1.288 RESID 91 (K): H 8.396 8.396 8.256 0.140 RESID 92 (S): N 116.692 116.692 117.622 -0.930 RESID 92 (S): C 174.573 174.573 175.029 -0.456 RESID 92 (S): CA 58.600 58.600 57.882 0.718 RESID 92 (S): H 8.297 8.297 8.542 -0.245 RESID 93 (Q): N 121.916 121.916 124.898 -2.982 RESID 93 (Q): C 175.971 175.971 175.320 0.651 RESID 93 (Q): H 8.325 8.325 8.938 -0.613 RESID 94 (S): N 117.385 117.385 113.064 4.321 RESID 94 (S): C 173.940 173.940 173.675 0.265 RESID 94 (S): CA 58.520 58.520 58.644 -0.124 RESID 94 (S): H 8.352 8.352 7.841 0.511 RESID 95 (T): N 120.756 120.756 115.658 5.098 RESID 95 (T): H 7.805 7.805 8.118 -0.313 RESID 99 (R): C 176.250 176.250 175.304 0.946 RESID 99 (R): CA 56.157 56.157 56.141 0.016 RESID 100 (N): N 118.482 118.482 115.183 3.299 RESID 100 (N): H 8.272 8.272 8.425 -0.153 RESID 101 (R): C 176.280 176.280 175.531 0.749 RESID 102 (N): N 118.688 118.688 121.468 -2.780 RESID 102 (N): C 174.996 174.996 174.991 0.005 RESID 102 (N): CA 53.609 53.609 53.949 -0.340 RESID 102 (N): H 8.424 8.424 8.774 -0.350 RESID 103 (N): N 118.865 118.865 117.722 1.143 RESID 103 (N): C 175.040 175.040 175.169 -0.129 RESID 103 (N): CA 53.812 53.812 53.675 0.137 RESID 103 (N): H 8.282 8.282 8.468 -0.186 RESID 104 (R): N 120.875 120.875 113.928 6.947 RESID 104 (R): H 8.140 8.140 8.698 -0.558 RESID 106 (I): C 175.408 175.408 175.855 -0.447 RESID 106 (I): CA 61.395 61.395 61.796 -0.401 N HA C CA CB H RESID 3 (I): -1.393 ----- -0.113 -1.524 ----- -0.338 RESID 4 (V): 8.243 ----- 0.784 1.258 ----- 0.543 RESID 5 (S): 2.562 ----- -1.060 -1.225 ----- 0.251 RESID 6 (Q): 0.037 ----- -1.620 -1.900 ----- -0.051 RESID 7 (T): 0.688 ----- 0.517 ----- ----- 0.260 RESID 8 (R): 1.618 ----- -0.405 2.004 ----- 0.199 RESID 9 (N): -0.868 ----- -0.071 ----- ----- -0.267 RESID 10 (K): 1.530 ----- -1.834 -2.207 ----- -0.283 RESID 11 (E): 1.788 ----- -1.953 -2.650 ----- 0.641 RESID 12 (L): 1.174 ----- -1.255 -2.896 ----- 0.624 RESID 13 (L): 6.179 ----- -1.068 -2.901 ----- 0.129 RESID 14 (D): -0.057 ----- -2.168 -3.646 ----- -0.188 RESID 15 (K): 1.835 ----- -3.536 ----- ----- -0.042 RESID 16 (K): 1.654 ----- -1.978 -2.247 ----- 0.591 RESID 17 (I): 1.982 ----- ----- ----- ----- -0.394 RESID 18 (R): ----- ----- -2.163 ----- ----- ----- RESID 19 (S): 1.105 ----- -1.441 -3.477 ----- 0.547 RESID 20 (E): 1.397 ----- -2.074 -2.418 ----- 0.469 RESID 21 (I): 4.813 ----- -1.725 -3.394 ----- 0.589 RESID 22 (E): 3.102 ----- -2.942 ----- ----- 0.588 RESID 23 (A): 1.426 ----- -1.160 -1.633 ----- -0.099 RESID 24 (I): 1.440 ----- -1.528 -3.634 ----- -0.409 RESID 25 (K): 4.380 ----- -2.482 -2.889 ----- 0.024 RESID 26 (K): 3.695 ----- -2.363 -2.348 ----- 0.818 RESID 27 (I): 2.157 ----- -1.521 -3.692 ----- 0.600 RESID 28 (I): 6.285 ----- -1.048 -3.394 ----- 0.185 RESID 29 (A): 6.855 ----- -1.893 -0.874 ----- 1.120 RESID 30 (E): 0.550 ----- -2.602 ----- ----- 0.580 RESID 31 (F): 1.391 ----- -2.950 -3.265 ----- 0.606 RESID 32 (D): 3.030 ----- -2.079 -2.135 ----- 0.531 RESID 33 (V): 1.274 ----- -1.468 -2.599 ----- 0.611 RESID 34 (V): 7.209 ----- ----- ----- ----- 0.129 RESID 35 (K): 3.798 ----- 1.074 -0.394 ----- 0.819 RESID 36 (E): -2.140 ----- -1.079 ----- ----- -0.128 RESID 37 (S): 0.419 ----- -1.936 -2.501 ----- -0.115 RESID 38 (V): -1.613 ----- -0.800 -2.113 ----- 0.005 RESID 39 (N): 6.400 ----- 0.567 -0.128 ----- 0.714 RESID 40 (E): 2.673 ----- 0.392 1.832 ----- 0.394 RESID 41 (L): 2.326 ----- -0.009 0.006 ----- -0.057 RESID 42 (S): -4.415 ----- -2.082 -2.852 ----- 0.217 RESID 43 (E): 1.078 ----- -1.421 ----- ----- -0.724 RESID 44 (K): 1.741 ----- -1.447 -2.948 ----- -0.104 RESID 45 (A): -2.378 ----- -1.300 -2.168 ----- 0.954 RESID 46 (K): -2.342 ----- -1.492 -1.901 ----- -0.323 RESID 47 (T): -6.925 ----- -0.911 -0.581 ----- -0.145 RESID 48 (D): 1.034 ----- ----- ----- ----- 0.108 RESID 49 (P): ----- ----- -0.175 -0.656 ----- ----- RESID 50 (Q): -0.402 ----- -1.668 -1.660 ----- 0.350 RESID 51 (A): 1.392 ----- -0.330 -1.535 ----- -1.290 RESID 52 (A): -1.251 ----- -1.457 ----- ----- 0.074 RESID 53 (E): 2.414 ----- ----- ----- ----- -0.121 RESID 55 (L): 3.115 ----- -0.675 -1.462 ----- 0.309 RESID 56 (N): 2.093 ----- -0.463 -0.858 ----- 0.228 RESID 57 (K): 3.485 ----- 0.194 ----- ----- 0.443 RESID 58 (L): 2.450 ----- 0.858 0.046 ----- 0.581 RESID 59 (I): 3.644 ----- ----- -0.885 ----- 0.122 RESID 60 (E): 2.498 ----- -0.782 -2.646 ----- -0.372 RESID 61 (G): 4.763 ----- -0.309 1.013 ----- 0.132 RESID 62 (Y): -1.176 ----- -0.376 -2.455 ----- 0.597 RESID 63 (T): 0.723 ----- 0.386 ----- ----- 0.148 RESID 64 (Y): -4.438 ----- 1.288 0.666 ----- -0.671 RESID 65 (G): -0.567 ----- -0.903 -0.169 ----- -0.836 RESID 66 (E): -0.117 ----- -1.383 -2.818 ----- -0.316 RESID 67 (E): 4.432 ----- -1.493 ----- ----- 0.132 RESID 68 (R): 0.714 ----- -1.997 ----- ----- -0.027 RESID 69 (K): -1.037 ----- ----- ----- ----- 0.018 RESID 70 (L): ----- ----- -1.294 -2.343 ----- ----- RESID 71 (Y): 3.594 ----- ----- ----- ----- 0.482 RESID 72 (D): ----- ----- -2.029 -2.323 ----- ----- RESID 73 (S): 1.316 ----- -0.471 -1.796 ----- 0.036 RESID 74 (A): 0.674 ----- -0.794 -1.390 ----- 1.044 RESID 75 (L): 1.740 ----- -1.036 -1.218 ----- 0.194 RESID 76 (S): -1.243 ----- -1.677 -2.620 ----- 0.205 RESID 77 (K): 0.869 ----- -2.099 -0.707 ----- 0.921 RESID 78 (I): 1.983 ----- -1.580 ----- ----- 0.652 RESID 79 (E): 2.844 ----- ----- -4.266 ----- 0.253 RESID 80 (K): 2.176 ----- -2.165 -2.765 ----- 0.769 RESID 81 (L): -0.038 ----- -1.153 ----- ----- 0.226 RESID 82 (I): 2.539 ----- ----- -4.004 ----- -0.199 RESID 83 (E): 4.379 ----- -2.255 ----- ----- 0.278 RESID 84 (T): -0.988 ----- -1.208 -3.501 ----- -0.038 RESID 85 (L): 4.642 ----- 0.197 -0.504 ----- 0.872 RESID 86 (S): 0.132 ----- ----- ----- ----- 0.194 RESID 87 (P): ----- ----- ----- -0.929 ----- ----- RESID 88 (A): 3.967 ----- 1.148 0.773 ----- 0.659 RESID 89 (R): -1.739 ----- 0.092 ----- ----- -0.383 RESID 90 (S): -0.392 ----- 0.981 ----- ----- -0.078 RESID 91 (K): -1.916 ----- 1.288 ----- ----- 0.140 RESID 92 (S): -0.930 ----- -0.456 0.718 ----- -0.245 RESID 93 (Q): -2.982 ----- 0.651 ----- ----- -0.613 RESID 94 (S): 4.321 ----- 0.265 -0.124 ----- 0.511 RESID 95 (T): 5.098 ----- ----- ----- ----- -0.313 RESID 99 (R): ----- ----- 0.946 0.016 ----- ----- RESID 100 (N): 3.299 ----- ----- ----- ----- -0.153 RESID 101 (R): ----- ----- 0.749 ----- ----- ----- RESID 102 (N): -2.780 ----- 0.005 -0.340 ----- -0.350 RESID 103 (N): 1.143 ----- -0.129 0.137 ----- -0.186 RESID 104 (R): 6.947 ----- ----- ----- ----- -0.558 RESID 106 (I): ----- ----- -0.447 -0.401 ----- ----- DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 92 Average Difference: -1.450 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.447 ppm Count: 86 Average Difference: 0.941 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 2.171 ppm Count: 69 Average Difference: 1.604 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 92 Average Difference: -0.144 +/- 0.461 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 120.624 -4.320 RESID 2 (S): C 174.710 174.710 172.869 1.841 RESID 2 (S): CA 58.908 58.908 58.285 0.623 RESID 2 (S): H 8.003 8.003 8.576 -0.573 RESID 3 (I): N 122.062 122.062 126.194 -4.132 RESID 3 (I): C 176.750 176.750 176.169 0.581 RESID 3 (I): CA 61.786 61.786 62.411 -0.625 RESID 3 (I): H 7.957 7.957 8.722 -0.765 RESID 4 (V): N 122.674 122.674 121.664 1.010 RESID 4 (V): C 176.221 176.221 175.737 0.484 RESID 4 (V): CA 62.970 62.970 64.638 -1.669 RESID 4 (V): H 7.970 7.970 8.464 -0.494 RESID 5 (S): N 117.750 117.750 112.365 5.385 RESID 5 (S): C 174.858 174.858 174.959 -0.101 RESID 5 (S): CA 58.630 58.630 59.690 -1.060 RESID 5 (S): H 8.093 8.093 8.256 -0.163 RESID 6 (Q): N 121.961 121.961 121.716 0.245 RESID 6 (Q): C 176.467 176.467 177.405 -0.938 RESID 6 (Q): CA 56.226 56.226 57.992 -1.766 RESID 6 (Q): H 8.371 8.371 7.591 0.780 RESID 7 (T): N 115.325 115.325 110.348 4.977 RESID 7 (T): C 174.752 174.752 175.929 -1.177 RESID 7 (T): H 8.152 8.152 7.964 0.188 RESID 8 (R): N 122.530 122.530 121.974 0.556 RESID 8 (R): C 176.200 176.200 178.117 -1.917 RESID 8 (R): CA 56.570 56.570 58.434 -1.864 RESID 8 (R): H 8.211 8.211 8.285 -0.074 RESID 9 (N): N 119.600 119.600 118.435 1.165 RESID 9 (N): C 177.164 177.164 176.859 0.305 RESID 9 (N): H 8.398 8.398 8.099 0.299 RESID 10 (K): N 121.600 121.600 120.537 1.063 RESID 10 (K): C 176.845 176.845 178.673 -1.828 RESID 10 (K): CA 57.110 57.110 59.114 -2.003 RESID 10 (K): H 8.190 8.190 7.576 0.614 RESID 11 (E): N 120.700 120.700 119.431 1.269 RESID 11 (E): C 176.825 176.825 178.931 -2.106 RESID 11 (E): CA 56.690 56.690 59.092 -2.402 RESID 11 (E): H 8.323 8.323 7.529 0.794 RESID 12 (L): N 122.390 122.390 121.723 0.667 RESID 12 (L): C 177.670 177.670 178.805 -1.135 RESID 12 (L): CA 55.470 55.470 58.334 -2.864 RESID 12 (L): H 8.155 8.155 7.800 0.355 RESID 13 (L): N 122.570 122.570 116.139 6.431 RESID 13 (L): C 177.510 177.510 178.713 -1.203 RESID 13 (L): CA 55.581 55.581 58.543 -2.962 RESID 13 (L): H 8.220 8.220 8.039 0.181 RESID 14 (D): N 120.780 120.780 120.717 0.063 RESID 14 (D): C 176.480 176.480 178.648 -2.168 RESID 14 (D): CA 54.650 54.650 58.364 -3.714 RESID 14 (D): H 8.243 8.243 8.368 -0.125 RESID 15 (K): N 120.900 120.900 119.748 1.152 RESID 15 (K): C 175.580 175.580 178.823 -3.243 RESID 15 (K): H 8.052 8.052 8.120 -0.068 RESID 16 (K): N 121.980 121.980 119.959 2.021 RESID 16 (K): C 176.887 176.887 179.462 -2.575 RESID 16 (K): CA 56.334 56.334 58.777 -2.443 RESID 16 (K): H 8.243 8.243 7.525 0.718 RESID 17 (I): N 121.940 121.940 120.027 1.913 RESID 17 (I): H 8.110 8.110 8.493 -0.383 RESID 18 (R): C 176.520 176.520 177.377 -0.857 RESID 19 (S): N 117.150 117.150 114.077 3.073 RESID 19 (S): C 175.167 175.167 175.432 -0.265 RESID 19 (S): CA 58.840 58.840 61.526 -2.686 RESID 19 (S): H 8.396 8.396 7.989 0.407 RESID 20 (E): N 123.176 123.176 122.500 0.676 RESID 20 (E): C 176.921 176.921 178.749 -1.828 RESID 20 (E): CA 56.860 56.860 59.214 -2.354 RESID 20 (E): H 8.478 8.478 7.687 0.791 RESID 21 (I): N 120.550 120.550 113.129 7.421 RESID 21 (I): C 176.550 176.550 176.981 -0.431 RESID 21 (I): CA 61.630 61.630 63.234 -1.604 RESID 21 (I): H 8.080 8.080 7.542 0.538 RESID 22 (E): N 123.685 123.685 120.358 3.327 RESID 22 (E): C 176.109 176.109 178.084 -1.975 RESID 22 (E): H 8.309 8.309 7.568 0.741 RESID 23 (A): N 124.280 124.280 123.542 0.738 RESID 23 (A): C 178.474 178.474 179.585 -1.111 RESID 23 (A): CA 53.406 53.406 55.132 -1.726 RESID 23 (A): H 8.088 8.088 8.376 -0.288 RESID 24 (I): N 120.330 120.330 118.780 1.550 RESID 24 (I): C 176.309 176.309 177.695 -1.386 RESID 24 (I): CA 61.540 61.540 65.031 -3.491 RESID 24 (I): H 7.980 7.980 8.397 -0.417 RESID 25 (K): N 124.310 124.310 119.432 4.878 RESID 25 (K): C 176.365 176.365 178.524 -2.159 RESID 25 (K): CA 56.334 56.334 59.066 -2.732 RESID 25 (K): H 8.198 8.198 8.342 -0.144 RESID 26 (K): N 122.518 122.518 118.929 3.589 RESID 26 (K): C 176.365 176.365 178.353 -1.988 RESID 26 (K): CA 56.175 56.175 58.520 -2.345 RESID 26 (K): H 8.125 8.125 7.340 0.785 RESID 27 (I): N 122.670 122.670 120.568 2.102 RESID 27 (I): C 176.261 176.261 178.382 -2.121 RESID 27 (I): CA 61.294 61.294 63.950 -2.656 RESID 27 (I): H 8.114 8.114 7.839 0.275 RESID 28 (I): N 125.178 125.178 119.795 5.383 RESID 28 (I): C 175.803 175.803 176.855 -1.052 RESID 28 (I): CA 61.080 61.080 63.204 -2.124 RESID 28 (I): H 8.220 8.220 7.970 0.250 RESID 29 (A): N 127.850 127.850 121.748 6.102 RESID 29 (A): C 177.627 177.627 179.609 -1.982 RESID 29 (A): CA 53.684 53.684 54.881 -1.197 RESID 29 (A): H 8.300 8.300 7.347 0.953 RESID 30 (E): N 120.000 120.000 118.513 1.487 RESID 30 (E): C 176.321 176.321 178.504 -2.183 RESID 30 (E): H 8.258 8.258 7.765 0.493 RESID 31 (F): N 119.128 119.128 117.578 1.550 RESID 31 (F): C 175.180 175.180 178.160 -2.980 RESID 31 (F): CA 57.540 57.540 60.873 -3.333 RESID 31 (F): H 8.061 8.061 7.320 0.741 RESID 32 (D): N 121.800 121.800 119.611 2.189 RESID 32 (D): C 175.894 175.894 178.554 -2.660 RESID 32 (D): CA 54.529 54.529 56.982 -2.453 RESID 32 (D): H 8.275 8.275 7.664 0.611 RESID 33 (V): N 119.648 119.648 119.736 -0.088 RESID 33 (V): C 176.268 176.268 178.226 -1.958 RESID 33 (V): CA 62.500 62.500 65.882 -3.382 RESID 33 (V): H 8.059 8.059 7.543 0.516 RESID 34 (V): N 123.882 123.882 117.001 6.881 RESID 34 (V): H 7.774 7.774 8.084 -0.310 RESID 35 (K): N 125.250 125.250 118.440 6.810 RESID 35 (K): C 176.719 176.719 177.421 -0.702 RESID 35 (K): CA 56.502 56.502 58.032 -1.530 RESID 35 (K): H 8.357 8.357 7.540 0.817 RESID 36 (E): N 121.850 121.850 118.020 3.830 RESID 36 (E): C 176.426 176.426 176.584 -0.158 RESID 36 (E): H 8.423 8.423 7.740 0.683 RESID 37 (S): N 117.100 117.100 115.356 1.744 RESID 37 (S): C 174.854 174.854 174.967 -0.113 RESID 37 (S): CA 58.850 58.850 57.308 1.542 RESID 37 (S): H 8.362 8.362 7.579 0.783 RESID 38 (V): N 121.625 121.625 121.874 -0.249 RESID 38 (V): C 176.246 176.246 174.823 1.423 RESID 38 (V): CA 63.043 63.043 62.038 1.005 RESID 38 (V): H 8.225 8.225 8.074 0.151 RESID 39 (N): N 121.150 121.150 114.857 6.293 RESID 39 (N): C 175.459 175.459 176.151 -0.692 RESID 39 (N): CA 53.568 53.568 52.787 0.781 RESID 39 (N): H 8.366 8.366 7.988 0.378 RESID 40 (E): N 121.500 121.500 122.478 -0.978 RESID 40 (E): C 175.459 175.459 178.318 -2.859 RESID 40 (E): CA 56.860 56.860 59.569 -2.709 RESID 40 (E): H 8.370 8.370 8.101 0.269 RESID 41 (L): N 121.950 121.950 118.196 3.754 RESID 41 (L): C 177.939 177.939 178.065 -0.126 RESID 41 (L): CA 56.040 56.040 57.280 -1.240 RESID 41 (L): H 8.152 8.152 8.261 -0.109 RESID 42 (S): N 113.326 113.326 114.795 -1.469 RESID 42 (S): C 174.660 174.660 176.600 -1.940 RESID 42 (S): CA 58.940 58.940 61.035 -2.095 RESID 42 (S): H 8.373 8.373 7.483 0.890 RESID 43 (E): N 121.521 121.521 121.059 0.462 RESID 43 (E): C 177.349 177.349 178.494 -1.145 RESID 43 (E): H 7.329 7.329 7.998 -0.669 RESID 44 (K): N 121.240 121.240 119.132 2.108 RESID 44 (K): C 177.246 177.246 178.440 -1.194 RESID 44 (K): CA 56.397 56.397 59.140 -2.743 RESID 44 (K): H 8.103 8.103 7.528 0.575 RESID 45 (A): N 119.568 119.568 121.838 -2.270 RESID 45 (A): C 177.853 177.853 179.234 -1.381 RESID 45 (A): CA 52.560 52.560 54.837 -2.277 RESID 45 (A): H 8.541 8.541 7.379 1.162 RESID 46 (K): N 115.235 115.235 117.242 -2.007 RESID 46 (K): C 177.110 177.110 178.643 -1.533 RESID 46 (K): CA 56.796 56.796 58.788 -1.992 RESID 46 (K): H 7.257 7.257 7.540 -0.283 RESID 47 (T): N 103.239 103.239 111.181 -7.942 RESID 47 (T): C 173.973 173.973 175.133 -1.160 RESID 47 (T): CA 62.740 62.740 63.198 -0.458 RESID 47 (T): H 7.381 7.381 7.615 -0.234 RESID 48 (D): N 122.976 122.976 122.639 0.337 RESID 48 (D): H 8.031 8.031 7.934 0.097 RESID 49 (P): C 178.106 178.106 178.430 -0.324 RESID 49 (P): CA 64.219 64.219 64.848 -0.629 RESID 50 (Q): N 118.351 118.351 118.196 0.155 RESID 50 (Q): C 176.944 176.944 178.270 -1.326 RESID 50 (Q): CA 56.800 56.800 58.660 -1.860 RESID 50 (Q): H 8.304 8.304 8.082 0.222 RESID 51 (A): N 124.206 124.206 121.896 2.310 RESID 51 (A): C 178.490 178.490 179.046 -0.556 RESID 51 (A): CA 53.424 53.424 54.739 -1.315 RESID 51 (A): H 7.547 7.547 7.528 0.019 RESID 52 (A): N 118.686 118.686 119.815 -1.129 RESID 52 (A): C 177.953 177.953 178.848 -0.895 RESID 52 (A): H 7.931 7.931 7.518 0.413 RESID 53 (E): N 120.075 120.075 117.958 2.117 RESID 53 (E): H 7.729 7.729 7.699 0.030 RESID 55 (L): N 123.640 123.640 118.134 5.506 RESID 55 (L): C 177.587 177.587 177.462 0.125 RESID 55 (L): CA 55.787 55.787 56.404 -0.617 RESID 55 (L): H 8.215 8.215 8.390 -0.175 RESID 56 (N): N 118.520 118.520 117.506 1.014 RESID 56 (N): C 175.700 175.700 176.170 -0.470 RESID 56 (N): CA 54.132 54.132 55.032 -0.900 RESID 56 (N): H 8.250 8.250 7.557 0.693 RESID 57 (K): N 120.960 120.960 114.952 6.008 RESID 57 (K): C 176.637 176.637 177.884 -1.247 RESID 57 (K): H 8.065 8.065 7.666 0.399 RESID 58 (L): N 122.610 122.610 122.757 -0.147 RESID 58 (L): C 177.433 177.433 176.610 0.823 RESID 58 (L): CA 55.120 55.120 55.823 -0.703 RESID 58 (L): H 8.135 8.135 7.945 0.190 RESID 59 (I): N 122.045 122.045 117.630 4.415 RESID 59 (I): CA 61.535 61.535 61.054 0.481 RESID 59 (I): H 8.220 8.220 7.292 0.928 RESID 60 (E): N 124.000 124.000 123.799 0.201 RESID 60 (E): C 177.007 177.007 176.357 0.650 RESID 60 (E): CA 56.722 56.722 56.806 -0.084 RESID 60 (E): H 8.340 8.340 7.750 0.590 RESID 61 (G): N 110.520 110.520 110.399 0.121 RESID 61 (G): C 174.002 174.002 172.433 1.569 RESID 61 (G): CA 45.405 45.405 44.554 0.851 RESID 61 (G): H 8.557 8.557 8.051 0.506 RESID 62 (Y): N 119.600 119.600 121.627 -2.027 RESID 62 (Y): C 175.940 175.940 174.950 0.990 RESID 62 (Y): CA 58.108 58.108 57.106 1.002 RESID 62 (Y): H 7.980 7.980 8.310 -0.330 RESID 63 (T): N 116.304 116.304 116.362 -0.058 RESID 63 (T): C 173.796 173.796 173.609 0.187 RESID 63 (T): H 8.049 8.049 7.910 0.139 RESID 64 (Y): N 122.050 122.050 121.513 0.537 RESID 64 (Y): C 176.290 176.290 176.389 -0.099 RESID 64 (Y): CA 58.533 58.533 57.171 1.362 RESID 64 (Y): H 8.133 8.133 8.041 0.092 RESID 65 (G): N 110.456 110.456 109.211 1.245 RESID 65 (G): C 174.340 174.340 175.554 -1.214 RESID 65 (G): CA 45.328 45.328 46.156 -0.828 RESID 65 (G): H 7.747 7.747 8.018 -0.271 RESID 66 (E): N 120.783 120.783 119.914 0.869 RESID 66 (E): C 176.895 176.895 178.224 -1.329 RESID 66 (E): CA 56.804 56.804 58.651 -1.847 RESID 66 (E): H 8.243 8.243 8.418 -0.175 RESID 67 (E): N 121.587 121.587 116.534 5.053 RESID 67 (E): C 176.340 176.340 178.052 -1.712 RESID 67 (E): H 8.611 8.611 8.348 0.263 RESID 68 (R): N 121.790 121.790 120.366 1.424 RESID 68 (R): C 176.350 176.350 178.880 -2.530 RESID 68 (R): H 8.267 8.267 7.593 0.674 RESID 69 (K): N 118.431 118.431 119.049 -0.618 RESID 69 (K): H 7.567 7.567 7.736 -0.169 RESID 70 (L): C 177.338 177.338 177.567 -0.229 RESID 70 (L): CA 55.533 55.533 56.353 -0.820 RESID 71 (Y): N 119.504 119.504 116.594 2.910 RESID 71 (Y): H 7.997 7.997 7.331 0.666 RESID 72 (D): C 176.528 176.528 178.202 -1.674 RESID 72 (D): CA 54.693 54.693 56.781 -2.088 RESID 73 (S): N 117.000 117.000 114.570 2.430 RESID 73 (S): C 174.950 174.950 175.611 -0.661 RESID 73 (S): CA 58.997 58.997 60.498 -1.501 RESID 73 (S): H 8.282 8.282 7.583 0.699 RESID 74 (A): N 125.422 125.422 124.583 0.839 RESID 74 (A): C 178.389 178.389 179.332 -0.943 RESID 74 (A): CA 53.433 53.433 54.728 -1.295 RESID 74 (A): H 8.339 8.339 7.270 1.069 RESID 75 (L): N 120.019 120.019 118.890 1.129 RESID 75 (L): C 177.954 177.954 178.590 -0.636 RESID 75 (L): CA 55.780 55.780 57.259 -1.479 RESID 75 (L): H 7.948 7.948 7.650 0.298 RESID 76 (S): N 113.321 113.321 114.874 -1.553 RESID 76 (S): C 174.784 174.784 176.709 -1.925 RESID 76 (S): CA 59.173 59.173 61.917 -2.744 RESID 76 (S): H 7.951 7.951 7.751 0.200 RESID 77 (K): N 122.710 122.710 121.788 0.922 RESID 77 (K): C 176.734 176.734 179.002 -2.268 RESID 77 (K): CA 58.390 58.390 59.197 -0.807 RESID 77 (K): H 8.170 8.170 7.282 0.888 RESID 78 (I): N 121.521 121.521 119.451 2.070 RESID 78 (I): C 176.512 176.512 177.905 -1.393 RESID 78 (I): H 8.160 8.160 7.471 0.689 RESID 79 (E): N 123.840 123.840 120.971 2.869 RESID 79 (E): CA 55.478 55.478 60.041 -4.563 RESID 79 (E): H 8.360 8.360 8.054 0.306 RESID 80 (K): N 122.143 122.143 119.563 2.580 RESID 80 (K): C 176.937 176.937 179.117 -2.180 RESID 80 (K): CA 56.500 56.500 59.263 -2.763 RESID 80 (K): H 8.231 8.231 7.600 0.631 RESID 81 (L): N 122.095 122.095 121.681 0.414 RESID 81 (L): C 177.531 177.531 178.730 -1.199 RESID 81 (L): H 8.050 8.050 7.647 0.403 RESID 82 (I): N 120.609 120.609 118.251 2.358 RESID 82 (I): CA 61.360 61.360 65.311 -3.951 RESID 82 (I): H 8.000 8.000 8.052 -0.052 RESID 83 (E): N 124.611 124.611 119.970 4.641 RESID 83 (E): C 177.298 177.298 179.572 -2.274 RESID 83 (E): H 8.380 8.380 7.999 0.381 RESID 84 (T): N 115.107 115.107 114.765 0.342 RESID 84 (T): C 174.400 174.400 175.097 -0.697 RESID 84 (T): CA 62.659 62.659 65.193 -2.534 RESID 84 (T): H 8.064 8.064 7.997 0.067 RESID 85 (L): N 124.150 124.150 120.075 4.075 RESID 85 (L): C 177.120 177.120 176.855 0.265 RESID 85 (L): CA 55.020 55.020 55.019 0.001 RESID 85 (L): H 8.238 8.238 7.155 1.083 RESID 86 (S): N 114.913 114.913 115.530 -0.617 RESID 86 (S): H 7.678 7.678 7.527 0.151 RESID 87 (P): CA 63.550 63.550 63.853 -0.303 RESID 88 (A): N 123.767 123.767 117.687 6.080 RESID 88 (A): C 178.131 178.131 177.193 0.938 RESID 88 (A): CA 52.878 52.878 53.666 -0.788 RESID 88 (A): H 8.342 8.342 8.479 -0.137 RESID 89 (R): N 119.159 119.159 123.126 -3.967 RESID 89 (R): C 176.620 176.620 175.414 1.206 RESID 89 (R): H 8.133 8.133 8.128 0.005 RESID 90 (S): N 116.910 116.910 120.728 -3.818 RESID 90 (S): C 174.887 174.887 174.679 0.208 RESID 90 (S): H 8.322 8.322 8.684 -0.362 RESID 91 (K): N 123.457 123.457 126.853 -3.396 RESID 91 (K): C 176.970 176.970 175.985 0.985 RESID 91 (K): H 8.396 8.396 8.720 -0.324 RESID 92 (S): N 116.692 116.692 120.653 -3.961 RESID 92 (S): C 174.573 174.573 174.070 0.503 RESID 92 (S): CA 58.600 58.600 59.203 -0.603 RESID 92 (S): H 8.297 8.297 8.509 -0.212 RESID 93 (Q): N 121.916 121.916 123.390 -1.474 RESID 93 (Q): C 175.971 175.971 175.555 0.416 RESID 93 (Q): H 8.325 8.325 8.043 0.282 RESID 94 (S): N 117.385 117.385 115.626 1.759 RESID 94 (S): C 173.940 173.940 174.016 -0.076 RESID 94 (S): CA 58.520 58.520 58.728 -0.208 RESID 94 (S): H 8.352 8.352 8.357 -0.005 RESID 95 (T): N 120.756 120.756 115.471 5.285 RESID 95 (T): H 7.805 7.805 7.942 -0.137 RESID 99 (R): C 176.250 176.250 174.807 1.443 RESID 99 (R): CA 56.157 56.157 56.235 -0.078 RESID 100 (N): N 118.482 118.482 120.640 -2.158 RESID 100 (N): H 8.272 8.272 8.649 -0.378 RESID 101 (R): C 176.280 176.280 175.887 0.393 RESID 102 (N): N 118.688 118.688 123.251 -4.563 RESID 102 (N): C 174.996 174.996 175.099 -0.103 RESID 102 (N): CA 53.609 53.609 54.553 -0.944 RESID 102 (N): H 8.424 8.424 8.934 -0.510 RESID 103 (N): N 118.865 118.865 117.244 1.621 RESID 103 (N): C 175.040 175.040 174.656 0.384 RESID 103 (N): CA 53.812 53.812 53.573 0.239 RESID 103 (N): H 8.282 8.282 8.266 0.016 RESID 104 (R): N 120.875 120.875 120.273 0.602 RESID 104 (R): H 8.140 8.140 8.566 -0.426 RESID 106 (I): C 175.408 175.408 176.071 -0.663 RESID 106 (I): CA 61.395 61.395 61.533 -0.138 N HA C CA CB H RESID 3 (I): -4.132 ----- 0.581 -0.625 ----- -0.765 RESID 4 (V): 1.010 ----- 0.484 -1.669 ----- -0.494 RESID 5 (S): 5.385 ----- -0.101 -1.060 ----- -0.163 RESID 6 (Q): 0.245 ----- -0.938 -1.766 ----- 0.780 RESID 7 (T): 4.977 ----- -1.177 ----- ----- 0.188 RESID 8 (R): 0.556 ----- -1.917 -1.864 ----- -0.074 RESID 9 (N): 1.165 ----- 0.305 ----- ----- 0.299 RESID 10 (K): 1.063 ----- -1.828 -2.003 ----- 0.614 RESID 11 (E): 1.269 ----- -2.106 -2.402 ----- 0.794 RESID 12 (L): 0.667 ----- -1.135 -2.864 ----- 0.355 RESID 13 (L): 6.431 ----- -1.203 -2.962 ----- 0.181 RESID 14 (D): 0.063 ----- -2.168 -3.714 ----- -0.125 RESID 15 (K): 1.152 ----- -3.243 ----- ----- -0.068 RESID 16 (K): 2.021 ----- -2.575 -2.443 ----- 0.718 RESID 17 (I): 1.913 ----- ----- ----- ----- -0.383 RESID 18 (R): ----- ----- -0.857 ----- ----- ----- RESID 19 (S): 3.073 ----- -0.265 -2.686 ----- 0.407 RESID 20 (E): 0.676 ----- -1.828 -2.354 ----- 0.791 RESID 21 (I): 7.421 ----- -0.431 -1.604 ----- 0.538 RESID 22 (E): 3.327 ----- -1.975 ----- ----- 0.741 RESID 23 (A): 0.738 ----- -1.111 -1.726 ----- -0.288 RESID 24 (I): 1.550 ----- -1.386 -3.491 ----- -0.417 RESID 25 (K): 4.878 ----- -2.159 -2.732 ----- -0.144 RESID 26 (K): 3.589 ----- -1.988 -2.345 ----- 0.785 RESID 27 (I): 2.102 ----- -2.121 -2.656 ----- 0.275 RESID 28 (I): 5.383 ----- -1.052 -2.124 ----- 0.250 RESID 29 (A): 6.102 ----- -1.982 -1.197 ----- 0.953 RESID 30 (E): 1.487 ----- -2.183 ----- ----- 0.493 RESID 31 (F): 1.550 ----- -2.980 -3.333 ----- 0.741 RESID 32 (D): 2.189 ----- -2.660 -2.453 ----- 0.611 RESID 33 (V): -0.088 ----- -1.958 -3.382 ----- 0.516 RESID 34 (V): 6.881 ----- ----- ----- ----- -0.310 RESID 35 (K): 6.810 ----- -0.702 -1.530 ----- 0.817 RESID 36 (E): 3.830 ----- -0.158 ----- ----- 0.683 RESID 37 (S): 1.744 ----- -0.113 1.542 ----- 0.783 RESID 38 (V): -0.249 ----- 1.423 1.005 ----- 0.151 RESID 39 (N): 6.293 ----- -0.692 0.781 ----- 0.378 RESID 40 (E): -0.978 ----- -2.859 -2.709 ----- 0.269 RESID 41 (L): 3.754 ----- -0.126 -1.240 ----- -0.109 RESID 42 (S): -1.469 ----- -1.940 -2.095 ----- 0.890 RESID 43 (E): 0.462 ----- -1.145 ----- ----- -0.669 RESID 44 (K): 2.108 ----- -1.194 -2.743 ----- 0.575 RESID 45 (A): -2.270 ----- -1.381 -2.277 ----- 1.162 RESID 46 (K): -2.007 ----- -1.533 -1.992 ----- -0.283 RESID 47 (T): -7.942 ----- -1.160 -0.458 ----- -0.234 RESID 48 (D): 0.337 ----- ----- ----- ----- 0.097 RESID 49 (P): ----- ----- -0.324 -0.629 ----- ----- RESID 50 (Q): 0.155 ----- -1.326 -1.860 ----- 0.222 RESID 51 (A): 2.310 ----- -0.556 -1.315 ----- 0.019 RESID 52 (A): -1.129 ----- -0.895 ----- ----- 0.413 RESID 53 (E): 2.117 ----- ----- ----- ----- 0.030 RESID 55 (L): 5.506 ----- 0.125 -0.617 ----- -0.175 RESID 56 (N): 1.014 ----- -0.470 -0.900 ----- 0.693 RESID 57 (K): 6.008 ----- -1.247 ----- ----- 0.399 RESID 58 (L): -0.147 ----- 0.823 -0.703 ----- 0.190 RESID 59 (I): 4.415 ----- ----- 0.481 ----- 0.928 RESID 60 (E): 0.201 ----- 0.650 -0.084 ----- 0.590 RESID 61 (G): 0.121 ----- 1.569 0.851 ----- 0.506 RESID 62 (Y): -2.027 ----- 0.990 1.002 ----- -0.330 RESID 63 (T): -0.058 ----- 0.187 ----- ----- 0.139 RESID 64 (Y): 0.537 ----- -0.099 1.362 ----- 0.092 RESID 65 (G): 1.245 ----- -1.214 -0.828 ----- -0.271 RESID 66 (E): 0.869 ----- -1.329 -1.847 ----- -0.175 RESID 67 (E): 5.053 ----- -1.712 ----- ----- 0.263 RESID 68 (R): 1.424 ----- -2.530 ----- ----- 0.674 RESID 69 (K): -0.618 ----- ----- ----- ----- -0.169 RESID 70 (L): ----- ----- -0.229 -0.820 ----- ----- RESID 71 (Y): 2.910 ----- ----- ----- ----- 0.666 RESID 72 (D): ----- ----- -1.674 -2.088 ----- ----- RESID 73 (S): 2.430 ----- -0.661 -1.501 ----- 0.699 RESID 74 (A): 0.839 ----- -0.943 -1.295 ----- 1.069 RESID 75 (L): 1.129 ----- -0.636 -1.479 ----- 0.298 RESID 76 (S): -1.553 ----- -1.925 -2.744 ----- 0.200 RESID 77 (K): 0.922 ----- -2.268 -0.807 ----- 0.888 RESID 78 (I): 2.070 ----- -1.393 ----- ----- 0.689 RESID 79 (E): 2.869 ----- ----- -4.563 ----- 0.306 RESID 80 (K): 2.580 ----- -2.180 -2.763 ----- 0.631 RESID 81 (L): 0.414 ----- -1.199 ----- ----- 0.403 RESID 82 (I): 2.358 ----- ----- -3.951 ----- -0.052 RESID 83 (E): 4.641 ----- -2.274 ----- ----- 0.381 RESID 84 (T): 0.342 ----- -0.697 -2.534 ----- 0.067 RESID 85 (L): 4.075 ----- 0.265 0.001 ----- 1.083 RESID 86 (S): -0.617 ----- ----- ----- ----- 0.151 RESID 87 (P): ----- ----- ----- -0.303 ----- ----- RESID 88 (A): 6.080 ----- 0.938 -0.788 ----- -0.137 RESID 89 (R): -3.967 ----- 1.206 ----- ----- 0.005 RESID 90 (S): -3.818 ----- 0.208 ----- ----- -0.362 RESID 91 (K): -3.396 ----- 0.985 ----- ----- -0.324 RESID 92 (S): -3.961 ----- 0.503 -0.603 ----- -0.212 RESID 93 (Q): -1.474 ----- 0.416 ----- ----- 0.282 RESID 94 (S): 1.759 ----- -0.076 -0.208 ----- -0.005 RESID 95 (T): 5.285 ----- ----- ----- ----- -0.137 RESID 99 (R): ----- ----- 1.443 -0.078 ----- ----- RESID 100 (N): -2.158 ----- ----- ----- ----- -0.378 RESID 101 (R): ----- ----- 0.393 ----- ----- ----- RESID 102 (N): -4.563 ----- -0.103 -0.944 ----- -0.510 RESID 103 (N): 1.621 ----- 0.384 0.239 ----- 0.016 RESID 104 (R): 0.602 ----- ----- ----- ----- -0.426 RESID 106 (I): ----- ----- -0.663 -0.138 ----- ----- DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 92 Average Difference: -1.360 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.429 ppm Count: 86 Average Difference: 0.828 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.965 ppm Count: 69 Average Difference: 1.435 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 92 Average Difference: -0.229 +/- 0.454 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 122.818 -6.514 RESID 2 (S): C 174.710 174.710 174.431 0.279 RESID 2 (S): CA 58.908 58.908 58.468 0.440 RESID 2 (S): H 8.003 8.003 8.715 -0.712 RESID 3 (I): N 122.062 122.062 123.111 -1.049 RESID 3 (I): C 176.750 176.750 175.453 1.297 RESID 3 (I): CA 61.786 61.786 61.365 0.421 RESID 3 (I): H 7.957 7.957 7.817 0.140 RESID 4 (V): N 122.674 122.674 119.035 3.639 RESID 4 (V): C 176.221 176.221 175.055 1.166 RESID 4 (V): CA 62.970 62.970 61.985 0.985 RESID 4 (V): H 7.970 7.970 7.970 -0.000 RESID 5 (S): N 117.750 117.750 120.978 -3.228 RESID 5 (S): C 174.858 174.858 173.890 0.968 RESID 5 (S): CA 58.630 58.630 58.189 0.441 RESID 5 (S): H 8.093 8.093 8.621 -0.528 RESID 6 (Q): N 121.961 121.961 120.294 1.667 RESID 6 (Q): C 176.467 176.467 174.644 1.823 RESID 6 (Q): CA 56.226 56.226 55.655 0.571 RESID 6 (Q): H 8.371 8.371 8.222 0.149 RESID 7 (T): N 115.325 115.325 114.240 1.085 RESID 7 (T): C 174.752 174.752 174.645 0.107 RESID 7 (T): H 8.152 8.152 8.369 -0.217 RESID 8 (R): N 122.530 122.530 124.128 -1.598 RESID 8 (R): C 176.200 176.200 175.663 0.537 RESID 8 (R): CA 56.570 56.570 54.408 2.162 RESID 8 (R): H 8.211 8.211 8.453 -0.242 RESID 9 (N): N 119.600 119.600 122.343 -2.743 RESID 9 (N): C 177.164 177.164 176.424 0.740 RESID 9 (N): H 8.398 8.398 8.477 -0.079 RESID 10 (K): N 121.600 121.600 119.946 1.654 RESID 10 (K): C 176.845 176.845 178.798 -1.953 RESID 10 (K): CA 57.110 57.110 59.250 -2.140 RESID 10 (K): H 8.190 8.190 8.375 -0.185 RESID 11 (E): N 120.700 120.700 118.417 2.283 RESID 11 (E): C 176.825 176.825 178.622 -1.797 RESID 11 (E): CA 56.690 56.690 59.466 -2.776 RESID 11 (E): H 8.323 8.323 8.098 0.225 RESID 12 (L): N 122.390 122.390 121.515 0.875 RESID 12 (L): C 177.670 177.670 179.011 -1.341 RESID 12 (L): CA 55.470 55.470 58.200 -2.730 RESID 12 (L): H 8.155 8.155 7.959 0.196 RESID 13 (L): N 122.570 122.570 116.590 5.980 RESID 13 (L): C 177.510 177.510 178.555 -1.045 RESID 13 (L): CA 55.581 55.581 58.548 -2.967 RESID 13 (L): H 8.220 8.220 8.438 -0.218 RESID 14 (D): N 120.780 120.780 120.622 0.158 RESID 14 (D): C 176.480 176.480 178.651 -2.171 RESID 14 (D): CA 54.650 54.650 58.078 -3.428 RESID 14 (D): H 8.243 8.243 8.098 0.145 RESID 15 (K): N 120.900 120.900 119.273 1.627 RESID 15 (K): C 175.580 175.580 178.949 -3.369 RESID 15 (K): H 8.052 8.052 8.124 -0.072 RESID 16 (K): N 121.980 121.980 120.181 1.799 RESID 16 (K): C 176.887 176.887 178.985 -2.098 RESID 16 (K): CA 56.334 56.334 58.635 -2.301 RESID 16 (K): H 8.243 8.243 7.716 0.527 RESID 17 (I): N 121.940 121.940 119.597 2.343 RESID 17 (I): H 8.110 8.110 8.093 0.017 RESID 18 (R): C 176.520 176.520 178.579 -2.059 RESID 19 (S): N 117.150 117.150 114.699 2.451 RESID 19 (S): C 175.167 175.167 176.506 -1.339 RESID 19 (S): CA 58.840 58.840 62.000 -3.160 RESID 19 (S): H 8.396 8.396 7.803 0.593 RESID 20 (E): N 123.176 123.176 121.883 1.293 RESID 20 (E): C 176.921 176.921 178.929 -2.008 RESID 20 (E): CA 56.860 56.860 59.098 -2.238 RESID 20 (E): H 8.478 8.478 7.641 0.837 RESID 21 (I): N 120.550 120.550 116.168 4.382 RESID 21 (I): C 176.550 176.550 178.258 -1.708 RESID 21 (I): CA 61.630 61.630 64.953 -3.323 RESID 21 (I): H 8.080 8.080 7.610 0.470 RESID 22 (E): N 123.685 123.685 120.457 3.228 RESID 22 (E): C 176.109 176.109 178.886 -2.777 RESID 22 (E): H 8.309 8.309 7.742 0.567 RESID 23 (A): N 124.280 124.280 122.507 1.773 RESID 23 (A): C 178.474 178.474 179.674 -1.200 RESID 23 (A): CA 53.406 53.406 55.002 -1.596 RESID 23 (A): H 8.088 8.088 7.853 0.235 RESID 24 (I): N 120.330 120.330 118.459 1.871 RESID 24 (I): C 176.309 176.309 177.849 -1.540 RESID 24 (I): CA 61.540 61.540 65.005 -3.465 RESID 24 (I): H 7.980 7.980 8.500 -0.520 RESID 25 (K): N 124.310 124.310 120.334 3.976 RESID 25 (K): C 176.365 176.365 177.580 -1.215 RESID 25 (K): CA 56.334 56.334 58.595 -2.261 RESID 25 (K): H 8.198 8.198 7.925 0.273 RESID 26 (K): N 122.518 122.518 118.497 4.021 RESID 26 (K): C 176.365 176.365 178.076 -1.711 RESID 26 (K): CA 56.175 56.175 57.376 -1.201 RESID 26 (K): H 8.125 8.125 7.559 0.566 RESID 27 (I): N 122.670 122.670 121.282 1.388 RESID 27 (I): C 176.261 176.261 178.201 -1.940 RESID 27 (I): CA 61.294 61.294 65.627 -4.333 RESID 27 (I): H 8.114 8.114 8.088 0.026 RESID 28 (I): N 125.178 125.178 118.505 6.673 RESID 28 (I): C 175.803 175.803 176.214 -0.411 RESID 28 (I): CA 61.080 61.080 63.437 -2.357 RESID 28 (I): H 8.220 8.220 8.230 -0.010 RESID 29 (A): N 127.850 127.850 122.502 5.348 RESID 29 (A): C 177.627 177.627 179.395 -1.768 RESID 29 (A): CA 53.684 53.684 54.020 -0.337 RESID 29 (A): H 8.300 8.300 7.441 0.859 RESID 30 (E): N 120.000 120.000 119.500 0.500 RESID 30 (E): C 176.321 176.321 178.740 -2.419 RESID 30 (E): H 8.258 8.258 8.195 0.063 RESID 31 (F): N 119.128 119.128 118.911 0.217 RESID 31 (F): C 175.180 175.180 177.578 -2.398 RESID 31 (F): CA 57.540 57.540 62.292 -4.752 RESID 31 (F): H 8.061 8.061 7.765 0.296 RESID 32 (D): N 121.800 121.800 118.730 3.070 RESID 32 (D): C 175.894 175.894 178.143 -2.249 RESID 32 (D): CA 54.529 54.529 57.003 -2.474 RESID 32 (D): H 8.275 8.275 7.918 0.357 RESID 33 (V): N 119.648 119.648 120.318 -0.670 RESID 33 (V): C 176.268 176.268 177.420 -1.152 RESID 33 (V): CA 62.500 62.500 65.242 -2.742 RESID 33 (V): H 8.059 8.059 7.300 0.759 RESID 34 (V): N 123.882 123.882 116.874 7.008 RESID 34 (V): H 7.774 7.774 8.116 -0.342 RESID 35 (K): N 125.250 125.250 119.431 5.819 RESID 35 (K): C 176.719 176.719 177.368 -0.649 RESID 35 (K): CA 56.502 56.502 59.034 -2.532 RESID 35 (K): H 8.357 8.357 7.584 0.773 RESID 36 (E): N 121.850 121.850 116.879 4.971 RESID 36 (E): C 176.426 176.426 176.636 -0.210 RESID 36 (E): H 8.423 8.423 7.715 0.708 RESID 37 (S): N 117.100 117.100 115.115 1.985 RESID 37 (S): C 174.854 174.854 174.928 -0.074 RESID 37 (S): CA 58.850 58.850 59.684 -0.834 RESID 37 (S): H 8.362 8.362 7.748 0.614 RESID 38 (V): N 121.625 121.625 117.074 4.551 RESID 38 (V): C 176.246 176.246 174.716 1.530 RESID 38 (V): CA 63.043 63.043 61.240 1.803 RESID 38 (V): H 8.225 8.225 7.430 0.795 RESID 39 (N): N 121.150 121.150 123.751 -2.601 RESID 39 (N): C 175.459 175.459 175.919 -0.460 RESID 39 (N): CA 53.568 53.568 54.099 -0.531 RESID 39 (N): H 8.366 8.366 8.765 -0.399 RESID 40 (E): N 121.500 121.500 119.974 1.526 RESID 40 (E): C 175.459 175.459 177.543 -2.084 RESID 40 (E): CA 56.860 56.860 55.972 0.888 RESID 40 (E): H 8.370 8.370 8.450 -0.080 RESID 41 (L): N 121.950 121.950 121.243 0.707 RESID 41 (L): C 177.939 177.939 177.353 0.586 RESID 41 (L): CA 56.040 56.040 57.167 -1.127 RESID 41 (L): H 8.152 8.152 8.004 0.148 RESID 42 (S): N 113.326 113.326 114.456 -1.130 RESID 42 (S): C 174.660 174.660 176.476 -1.816 RESID 42 (S): CA 58.940 58.940 61.481 -2.541 RESID 42 (S): H 8.373 8.373 8.291 0.082 RESID 43 (E): N 121.521 121.521 120.617 0.904 RESID 43 (E): C 177.349 177.349 177.583 -0.234 RESID 43 (E): H 7.329 7.329 7.868 -0.539 RESID 44 (K): N 121.240 121.240 119.564 1.676 RESID 44 (K): C 177.246 177.246 178.254 -1.008 RESID 44 (K): CA 56.397 56.397 58.166 -1.768 RESID 44 (K): H 8.103 8.103 7.634 0.469 RESID 45 (A): N 119.568 119.568 122.775 -3.207 RESID 45 (A): C 177.853 177.853 179.410 -1.557 RESID 45 (A): CA 52.560 52.560 55.011 -2.451 RESID 45 (A): H 8.541 8.541 7.816 0.725 RESID 46 (K): N 115.235 115.235 117.557 -2.322 RESID 46 (K): C 177.110 177.110 177.911 -0.801 RESID 46 (K): CA 56.796 56.796 58.950 -2.154 RESID 46 (K): H 7.257 7.257 8.211 -0.954 RESID 47 (T): N 103.239 103.239 111.240 -8.001 RESID 47 (T): C 173.973 173.973 175.016 -1.043 RESID 47 (T): CA 62.740 62.740 63.458 -0.718 RESID 47 (T): H 7.381 7.381 7.603 -0.222 RESID 48 (D): N 122.976 122.976 122.541 0.435 RESID 48 (D): H 8.031 8.031 8.179 -0.148 RESID 49 (P): C 178.106 178.106 178.277 -0.171 RESID 49 (P): CA 64.219 64.219 64.709 -0.490 RESID 50 (Q): N 118.351 118.351 118.171 0.180 RESID 50 (Q): C 176.944 176.944 177.521 -0.577 RESID 50 (Q): CA 56.800 56.800 57.466 -0.666 RESID 50 (Q): H 8.304 8.304 9.065 -0.761 RESID 51 (A): N 124.206 124.206 123.043 1.163 RESID 51 (A): C 178.490 178.490 178.730 -0.240 RESID 51 (A): CA 53.424 53.424 54.973 -1.549 RESID 51 (A): H 7.547 7.547 7.647 -0.100 RESID 52 (A): N 118.686 118.686 120.719 -2.033 RESID 52 (A): C 177.953 177.953 178.956 -1.003 RESID 52 (A): H 7.931 7.931 7.777 0.154 RESID 53 (E): N 120.075 120.075 118.142 1.933 RESID 53 (E): H 7.729 7.729 7.928 -0.199 RESID 55 (L): N 123.640 123.640 121.929 1.711 RESID 55 (L): C 177.587 177.587 178.459 -0.872 RESID 55 (L): CA 55.787 55.787 57.604 -1.817 RESID 55 (L): H 8.215 8.215 8.333 -0.118 RESID 56 (N): N 118.520 118.520 117.149 1.371 RESID 56 (N): C 175.700 175.700 177.196 -1.496 RESID 56 (N): CA 54.132 54.132 56.043 -1.911 RESID 56 (N): H 8.250 8.250 8.464 -0.214 RESID 57 (K): N 120.960 120.960 117.058 3.902 RESID 57 (K): C 176.637 176.637 176.798 -0.161 RESID 57 (K): H 8.065 8.065 7.511 0.554 RESID 58 (L): N 122.610 122.610 118.317 4.293 RESID 58 (L): C 177.433 177.433 176.625 0.808 RESID 58 (L): CA 55.120 55.120 54.094 1.026 RESID 58 (L): H 8.135 8.135 7.454 0.681 RESID 59 (I): N 122.045 122.045 119.103 2.942 RESID 59 (I): CA 61.535 61.535 61.187 0.348 RESID 59 (I): H 8.220 8.220 7.241 0.979 RESID 60 (E): N 124.000 124.000 121.705 2.295 RESID 60 (E): C 177.007 177.007 176.115 0.892 RESID 60 (E): CA 56.722 56.722 55.971 0.751 RESID 60 (E): H 8.340 8.340 8.311 0.029 RESID 61 (G): N 110.520 110.520 111.399 -0.879 RESID 61 (G): C 174.002 174.002 174.133 -0.131 RESID 61 (G): CA 45.405 45.405 45.411 -0.006 RESID 61 (G): H 8.557 8.557 8.468 0.089 RESID 62 (Y): N 119.600 119.600 119.442 0.158 RESID 62 (Y): C 175.940 175.940 176.170 -0.230 RESID 62 (Y): CA 58.108 58.108 57.362 0.746 RESID 62 (Y): H 7.980 7.980 8.519 -0.539 RESID 63 (T): N 116.304 116.304 116.321 -0.017 RESID 63 (T): C 173.796 173.796 173.895 -0.099 RESID 63 (T): H 8.049 8.049 7.949 0.100 RESID 64 (Y): N 122.050 122.050 126.936 -4.886 RESID 64 (Y): C 176.290 176.290 174.711 1.579 RESID 64 (Y): CA 58.533 58.533 58.456 0.077 RESID 64 (Y): H 8.133 8.133 8.128 0.005 RESID 65 (G): N 110.456 110.456 110.471 -0.015 RESID 65 (G): C 174.340 174.340 175.046 -0.706 RESID 65 (G): CA 45.328 45.328 46.194 -0.866 RESID 65 (G): H 7.747 7.747 8.366 -0.619 RESID 66 (E): N 120.783 120.783 119.885 0.898 RESID 66 (E): C 176.895 176.895 176.321 0.574 RESID 66 (E): CA 56.804 56.804 57.164 -0.360 RESID 66 (E): H 8.243 8.243 8.737 -0.494 RESID 67 (E): N 121.587 121.587 119.878 1.709 RESID 67 (E): C 176.340 176.340 177.283 -0.943 RESID 67 (E): H 8.611 8.611 8.655 -0.044 RESID 68 (R): N 121.790 121.790 121.227 0.563 RESID 68 (R): C 176.350 176.350 176.274 0.076 RESID 68 (R): H 8.267 8.267 7.796 0.471 RESID 69 (K): N 118.431 118.431 120.723 -2.292 RESID 69 (K): H 7.567 7.567 8.391 -0.824 RESID 70 (L): C 177.338 177.338 179.213 -1.875 RESID 70 (L): CA 55.533 55.533 57.106 -1.573 RESID 71 (Y): N 119.504 119.504 116.461 3.043 RESID 71 (Y): H 7.997 7.997 8.105 -0.108 RESID 72 (D): C 176.528 176.528 178.417 -1.889 RESID 72 (D): CA 54.693 54.693 57.205 -2.512 RESID 73 (S): N 117.000 117.000 115.805 1.195 RESID 73 (S): C 174.950 174.950 176.286 -1.336 RESID 73 (S): CA 58.997 58.997 61.296 -2.299 RESID 73 (S): H 8.282 8.282 7.791 0.491 RESID 74 (A): N 125.422 125.422 124.379 1.043 RESID 74 (A): C 178.389 178.389 179.458 -1.069 RESID 74 (A): CA 53.433 53.433 55.088 -1.655 RESID 74 (A): H 8.339 8.339 7.571 0.768 RESID 75 (L): N 120.019 120.019 119.047 0.972 RESID 75 (L): C 177.954 177.954 178.925 -0.971 RESID 75 (L): CA 55.780 55.780 57.427 -1.647 RESID 75 (L): H 7.948 7.948 7.392 0.556 RESID 76 (S): N 113.321 113.321 114.973 -1.652 RESID 76 (S): C 174.784 174.784 177.052 -2.268 RESID 76 (S): CA 59.173 59.173 61.602 -2.429 RESID 76 (S): H 7.951 7.951 7.940 0.011 RESID 77 (K): N 122.710 122.710 121.633 1.077 RESID 77 (K): C 176.734 176.734 179.066 -2.332 RESID 77 (K): CA 58.390 58.390 59.191 -0.802 RESID 77 (K): H 8.170 8.170 7.356 0.814 RESID 78 (I): N 121.521 121.521 119.771 1.750 RESID 78 (I): C 176.512 176.512 178.134 -1.622 RESID 78 (I): H 8.160 8.160 7.604 0.556 RESID 79 (E): N 123.840 123.840 120.258 3.582 RESID 79 (E): CA 55.478 55.478 59.907 -4.429 RESID 79 (E): H 8.360 8.360 8.037 0.323 RESID 80 (K): N 122.143 122.143 119.066 3.077 RESID 80 (K): C 176.937 176.937 179.007 -2.070 RESID 80 (K): CA 56.500 56.500 59.342 -2.842 RESID 80 (K): H 8.231 8.231 7.591 0.640 RESID 81 (L): N 122.095 122.095 121.984 0.111 RESID 81 (L): C 177.531 177.531 178.772 -1.241 RESID 81 (L): H 8.050 8.050 7.830 0.220 RESID 82 (I): N 120.609 120.609 118.968 1.641 RESID 82 (I): CA 61.360 61.360 65.549 -4.189 RESID 82 (I): H 8.000 8.000 7.711 0.289 RESID 83 (E): N 124.611 124.611 119.150 5.461 RESID 83 (E): C 177.298 177.298 178.338 -1.040 RESID 83 (E): H 8.380 8.380 7.713 0.667 RESID 84 (T): N 115.107 115.107 114.261 0.846 RESID 84 (T): C 174.400 174.400 175.384 -0.984 RESID 84 (T): CA 62.659 62.659 66.042 -3.383 RESID 84 (T): H 8.064 8.064 7.730 0.334 RESID 85 (L): N 124.150 124.150 117.154 6.996 RESID 85 (L): C 177.120 177.120 177.569 -0.449 RESID 85 (L): CA 55.020 55.020 56.597 -1.577 RESID 85 (L): H 8.238 8.238 7.247 0.991 RESID 86 (S): N 114.913 114.913 113.683 1.230 RESID 86 (S): H 7.678 7.678 7.661 0.017 RESID 87 (P): CA 63.550 63.550 64.646 -1.096 RESID 88 (A): N 123.767 123.767 119.951 3.816 RESID 88 (A): C 178.131 178.131 176.826 1.305 RESID 88 (A): CA 52.878 52.878 52.395 0.483 RESID 88 (A): H 8.342 8.342 7.455 0.887 RESID 89 (R): N 119.159 119.159 120.072 -0.913 RESID 89 (R): C 176.620 176.620 174.801 1.819 RESID 89 (R): H 8.133 8.133 8.575 -0.442 RESID 90 (S): N 116.910 116.910 113.787 3.123 RESID 90 (S): C 174.887 174.887 172.462 2.425 RESID 90 (S): H 8.322 8.322 7.693 0.629 RESID 91 (K): N 123.457 123.457 121.565 1.892 RESID 91 (K): C 176.970 176.970 176.367 0.603 RESID 91 (K): H 8.396 8.396 8.475 -0.079 RESID 92 (S): N 116.692 116.692 118.492 -1.800 RESID 92 (S): C 174.573 174.573 175.078 -0.505 RESID 92 (S): CA 58.600 58.600 59.713 -1.113 RESID 92 (S): H 8.297 8.297 8.540 -0.243 RESID 93 (Q): N 121.916 121.916 120.240 1.676 RESID 93 (Q): C 175.971 175.971 175.354 0.617 RESID 93 (Q): H 8.325 8.325 7.825 0.500 RESID 94 (S): N 117.385 117.385 114.109 3.276 RESID 94 (S): C 173.940 173.940 173.884 0.056 RESID 94 (S): CA 58.520 58.520 59.585 -1.065 RESID 94 (S): H 8.352 8.352 8.709 -0.357 RESID 95 (T): N 120.756 120.756 115.885 4.871 RESID 95 (T): H 7.805 7.805 8.293 -0.488 RESID 99 (R): C 176.250 176.250 175.622 0.628 RESID 99 (R): CA 56.157 56.157 56.332 -0.175 RESID 100 (N): N 118.482 118.482 118.881 -0.399 RESID 100 (N): H 8.272 8.272 8.535 -0.263 RESID 101 (R): C 176.280 176.280 175.663 0.617 RESID 102 (N): N 118.688 118.688 122.090 -3.402 RESID 102 (N): C 174.996 174.996 175.285 -0.289 RESID 102 (N): CA 53.609 53.609 52.938 0.671 RESID 102 (N): H 8.424 8.424 8.707 -0.283 RESID 103 (N): N 118.865 118.865 118.362 0.503 RESID 103 (N): C 175.040 175.040 174.372 0.668 RESID 103 (N): CA 53.812 53.812 53.683 0.129 RESID 103 (N): H 8.282 8.282 8.225 0.057 RESID 104 (R): N 120.875 120.875 113.789 7.086 RESID 104 (R): H 8.140 8.140 8.608 -0.468 RESID 106 (I): C 175.408 175.408 175.772 -0.364 RESID 106 (I): CA 61.395 61.395 62.145 -0.750 N HA C CA CB H RESID 3 (I): -1.049 ----- 1.297 0.421 ----- 0.140 RESID 4 (V): 3.639 ----- 1.166 0.985 ----- -0.000 RESID 5 (S): -3.228 ----- 0.968 0.441 ----- -0.528 RESID 6 (Q): 1.667 ----- 1.823 0.571 ----- 0.149 RESID 7 (T): 1.085 ----- 0.107 ----- ----- -0.217 RESID 8 (R): -1.598 ----- 0.537 2.162 ----- -0.242 RESID 9 (N): -2.743 ----- 0.740 ----- ----- -0.079 RESID 10 (K): 1.654 ----- -1.953 -2.140 ----- -0.185 RESID 11 (E): 2.283 ----- -1.797 -2.776 ----- 0.225 RESID 12 (L): 0.875 ----- -1.341 -2.730 ----- 0.196 RESID 13 (L): 5.980 ----- -1.045 -2.967 ----- -0.218 RESID 14 (D): 0.158 ----- -2.171 -3.428 ----- 0.145 RESID 15 (K): 1.627 ----- -3.369 ----- ----- -0.072 RESID 16 (K): 1.799 ----- -2.098 -2.301 ----- 0.527 RESID 17 (I): 2.343 ----- ----- ----- ----- 0.017 RESID 18 (R): ----- ----- -2.059 ----- ----- ----- RESID 19 (S): 2.451 ----- -1.339 -3.160 ----- 0.593 RESID 20 (E): 1.293 ----- -2.008 -2.238 ----- 0.837 RESID 21 (I): 4.382 ----- -1.708 -3.323 ----- 0.470 RESID 22 (E): 3.228 ----- -2.777 ----- ----- 0.567 RESID 23 (A): 1.773 ----- -1.200 -1.596 ----- 0.235 RESID 24 (I): 1.871 ----- -1.540 -3.465 ----- -0.520 RESID 25 (K): 3.976 ----- -1.215 -2.261 ----- 0.273 RESID 26 (K): 4.021 ----- -1.711 -1.201 ----- 0.566 RESID 27 (I): 1.388 ----- -1.940 -4.333 ----- 0.026 RESID 28 (I): 6.673 ----- -0.411 -2.357 ----- -0.010 RESID 29 (A): 5.348 ----- -1.768 -0.337 ----- 0.859 RESID 30 (E): 0.500 ----- -2.419 ----- ----- 0.063 RESID 31 (F): 0.217 ----- -2.398 -4.752 ----- 0.296 RESID 32 (D): 3.070 ----- -2.249 -2.474 ----- 0.357 RESID 33 (V): -0.670 ----- -1.152 -2.742 ----- 0.759 RESID 34 (V): 7.008 ----- ----- ----- ----- -0.342 RESID 35 (K): 5.819 ----- -0.649 -2.532 ----- 0.773 RESID 36 (E): 4.971 ----- -0.210 ----- ----- 0.708 RESID 37 (S): 1.985 ----- -0.074 -0.834 ----- 0.614 RESID 38 (V): 4.551 ----- 1.530 1.803 ----- 0.795 RESID 39 (N): -2.601 ----- -0.460 -0.531 ----- -0.399 RESID 40 (E): 1.526 ----- -2.084 0.888 ----- -0.080 RESID 41 (L): 0.707 ----- 0.586 -1.127 ----- 0.148 RESID 42 (S): -1.130 ----- -1.816 -2.541 ----- 0.082 RESID 43 (E): 0.904 ----- -0.234 ----- ----- -0.539 RESID 44 (K): 1.676 ----- -1.008 -1.768 ----- 0.469 RESID 45 (A): -3.207 ----- -1.557 -2.451 ----- 0.725 RESID 46 (K): -2.322 ----- -0.801 -2.154 ----- -0.954 RESID 47 (T): -8.001 ----- -1.043 -0.718 ----- -0.222 RESID 48 (D): 0.435 ----- ----- ----- ----- -0.148 RESID 49 (P): ----- ----- -0.171 -0.490 ----- ----- RESID 50 (Q): 0.180 ----- -0.577 -0.666 ----- -0.761 RESID 51 (A): 1.163 ----- -0.240 -1.549 ----- -0.100 RESID 52 (A): -2.033 ----- -1.003 ----- ----- 0.154 RESID 53 (E): 1.933 ----- ----- ----- ----- -0.199 RESID 55 (L): 1.711 ----- -0.872 -1.817 ----- -0.118 RESID 56 (N): 1.371 ----- -1.496 -1.911 ----- -0.214 RESID 57 (K): 3.902 ----- -0.161 ----- ----- 0.554 RESID 58 (L): 4.293 ----- 0.808 1.026 ----- 0.681 RESID 59 (I): 2.942 ----- ----- 0.348 ----- 0.979 RESID 60 (E): 2.295 ----- 0.892 0.751 ----- 0.029 RESID 61 (G): -0.879 ----- -0.131 -0.006 ----- 0.089 RESID 62 (Y): 0.158 ----- -0.230 0.746 ----- -0.539 RESID 63 (T): -0.017 ----- -0.099 ----- ----- 0.100 RESID 64 (Y): -4.886 ----- 1.579 0.077 ----- 0.005 RESID 65 (G): -0.015 ----- -0.706 -0.866 ----- -0.619 RESID 66 (E): 0.898 ----- 0.574 -0.360 ----- -0.494 RESID 67 (E): 1.709 ----- -0.943 ----- ----- -0.044 RESID 68 (R): 0.563 ----- 0.076 ----- ----- 0.471 RESID 69 (K): -2.292 ----- ----- ----- ----- -0.824 RESID 70 (L): ----- ----- -1.875 -1.573 ----- ----- RESID 71 (Y): 3.043 ----- ----- ----- ----- -0.108 RESID 72 (D): ----- ----- -1.889 -2.512 ----- ----- RESID 73 (S): 1.195 ----- -1.336 -2.299 ----- 0.491 RESID 74 (A): 1.043 ----- -1.069 -1.655 ----- 0.768 RESID 75 (L): 0.972 ----- -0.971 -1.647 ----- 0.556 RESID 76 (S): -1.652 ----- -2.268 -2.429 ----- 0.011 RESID 77 (K): 1.077 ----- -2.332 -0.802 ----- 0.814 RESID 78 (I): 1.750 ----- -1.622 ----- ----- 0.556 RESID 79 (E): 3.582 ----- ----- -4.429 ----- 0.323 RESID 80 (K): 3.077 ----- -2.070 -2.842 ----- 0.640 RESID 81 (L): 0.111 ----- -1.241 ----- ----- 0.220 RESID 82 (I): 1.641 ----- ----- -4.189 ----- 0.289 RESID 83 (E): 5.461 ----- -1.040 ----- ----- 0.667 RESID 84 (T): 0.846 ----- -0.984 -3.383 ----- 0.334 RESID 85 (L): 6.996 ----- -0.449 -1.577 ----- 0.991 RESID 86 (S): 1.230 ----- ----- ----- ----- 0.017 RESID 87 (P): ----- ----- ----- -1.096 ----- ----- RESID 88 (A): 3.816 ----- 1.305 0.483 ----- 0.887 RESID 89 (R): -0.913 ----- 1.819 ----- ----- -0.442 RESID 90 (S): 3.123 ----- 2.425 ----- ----- 0.629 RESID 91 (K): 1.892 ----- 0.603 ----- ----- -0.079 RESID 92 (S): -1.800 ----- -0.505 -1.113 ----- -0.243 RESID 93 (Q): 1.676 ----- 0.617 ----- ----- 0.500 RESID 94 (S): 3.276 ----- 0.056 -1.065 ----- -0.357 RESID 95 (T): 4.871 ----- ----- ----- ----- -0.488 RESID 99 (R): ----- ----- 0.628 -0.175 ----- ----- RESID 100 (N): -0.399 ----- ----- ----- ----- -0.263 RESID 101 (R): ----- ----- 0.617 ----- ----- ----- RESID 102 (N): -3.402 ----- -0.289 0.671 ----- -0.283 RESID 103 (N): 0.503 ----- 0.668 0.129 ----- 0.057 RESID 104 (R): 7.086 ----- ----- ----- ----- -0.468 RESID 106 (I): ----- ----- -0.364 -0.750 ----- ----- DATA CS_STAT_INFO N RMS: 3.089 ppm Count: 92 Average Difference: -1.336 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.383 ppm Count: 86 Average Difference: 0.661 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 2.074 ppm Count: 69 Average Difference: 1.369 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 92 Average Difference: -0.123 +/- 0.461 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 116.466 -0.162 RESID 2 (S): C 174.710 174.710 175.157 -0.447 RESID 2 (S): CA 58.908 58.908 58.931 -0.023 RESID 2 (S): H 8.003 8.003 8.527 -0.524 RESID 3 (I): N 122.062 122.062 122.726 -0.664 RESID 3 (I): C 176.750 176.750 176.615 0.135 RESID 3 (I): CA 61.786 61.786 63.742 -1.956 RESID 3 (I): H 7.957 7.957 8.052 -0.095 RESID 4 (V): N 122.674 122.674 119.042 3.632 RESID 4 (V): C 176.221 176.221 176.985 -0.764 RESID 4 (V): CA 62.970 62.970 64.036 -1.066 RESID 4 (V): H 7.970 7.970 8.061 -0.091 RESID 5 (S): N 117.750 117.750 115.527 2.223 RESID 5 (S): C 174.858 174.858 175.749 -0.891 RESID 5 (S): CA 58.630 58.630 61.065 -2.435 RESID 5 (S): H 8.093 8.093 7.538 0.555 RESID 6 (Q): N 121.961 121.961 118.242 3.719 RESID 6 (Q): C 176.467 176.467 176.506 -0.039 RESID 6 (Q): CA 56.226 56.226 56.841 -0.615 RESID 6 (Q): H 8.371 8.371 7.760 0.611 RESID 7 (T): N 115.325 115.325 112.482 2.843 RESID 7 (T): C 174.752 174.752 175.959 -1.207 RESID 7 (T): H 8.152 8.152 7.344 0.808 RESID 8 (R): N 122.530 122.530 122.578 -0.048 RESID 8 (R): C 176.200 176.200 178.203 -2.003 RESID 8 (R): CA 56.570 56.570 59.797 -3.227 RESID 8 (R): H 8.211 8.211 7.923 0.288 RESID 9 (N): N 119.600 119.600 117.236 2.364 RESID 9 (N): C 177.164 177.164 177.102 0.062 RESID 9 (N): H 8.398 8.398 7.932 0.466 RESID 10 (K): N 121.600 121.600 120.530 1.070 RESID 10 (K): C 176.845 176.845 178.763 -1.918 RESID 10 (K): CA 57.110 57.110 59.141 -2.031 RESID 10 (K): H 8.190 8.190 8.083 0.107 RESID 11 (E): N 120.700 120.700 119.554 1.146 RESID 11 (E): C 176.825 176.825 178.749 -1.924 RESID 11 (E): CA 56.690 56.690 59.075 -2.385 RESID 11 (E): H 8.323 8.323 7.703 0.620 RESID 12 (L): N 122.390 122.390 121.742 0.648 RESID 12 (L): C 177.670 177.670 178.966 -1.296 RESID 12 (L): CA 55.470 55.470 58.313 -2.843 RESID 12 (L): H 8.155 8.155 8.176 -0.021 RESID 13 (L): N 122.570 122.570 116.680 5.890 RESID 13 (L): C 177.510 177.510 178.501 -0.991 RESID 13 (L): CA 55.581 55.581 58.627 -3.046 RESID 13 (L): H 8.220 8.220 8.441 -0.221 RESID 14 (D): N 120.780 120.780 120.579 0.201 RESID 14 (D): C 176.480 176.480 178.706 -2.226 RESID 14 (D): CA 54.650 54.650 58.017 -3.367 RESID 14 (D): H 8.243 8.243 7.839 0.404 RESID 15 (K): N 120.900 120.900 119.371 1.529 RESID 15 (K): C 175.580 175.580 178.816 -3.236 RESID 15 (K): H 8.052 8.052 8.170 -0.118 RESID 16 (K): N 121.980 121.980 120.288 1.692 RESID 16 (K): C 176.887 176.887 178.983 -2.096 RESID 16 (K): CA 56.334 56.334 58.598 -2.264 RESID 16 (K): H 8.243 8.243 7.787 0.456 RESID 17 (I): N 121.940 121.940 118.989 2.951 RESID 17 (I): H 8.110 8.110 8.332 -0.222 RESID 18 (R): C 176.520 176.520 178.360 -1.840 RESID 19 (S): N 117.150 117.150 114.464 2.686 RESID 19 (S): C 175.167 175.167 176.528 -1.361 RESID 19 (S): CA 58.840 58.840 61.761 -2.921 RESID 19 (S): H 8.396 8.396 7.823 0.573 RESID 20 (E): N 123.176 123.176 121.857 1.319 RESID 20 (E): C 176.921 176.921 178.903 -1.982 RESID 20 (E): CA 56.860 56.860 59.253 -2.393 RESID 20 (E): H 8.478 8.478 7.571 0.907 RESID 21 (I): N 120.550 120.550 115.815 4.735 RESID 21 (I): C 176.550 176.550 178.107 -1.557 RESID 21 (I): CA 61.630 61.630 64.760 -3.131 RESID 21 (I): H 8.080 8.080 7.447 0.633 RESID 22 (E): N 123.685 123.685 120.840 2.845 RESID 22 (E): C 176.109 176.109 178.950 -2.841 RESID 22 (E): H 8.309 8.309 7.753 0.556 RESID 23 (A): N 124.280 124.280 122.464 1.816 RESID 23 (A): C 178.474 178.474 179.605 -1.131 RESID 23 (A): CA 53.406 53.406 55.053 -1.647 RESID 23 (A): H 8.088 8.088 8.025 0.063 RESID 24 (I): N 120.330 120.330 118.744 1.586 RESID 24 (I): C 176.309 176.309 177.947 -1.638 RESID 24 (I): CA 61.540 61.540 65.233 -3.692 RESID 24 (I): H 7.980 7.980 8.120 -0.140 RESID 25 (K): N 124.310 124.310 118.906 5.404 RESID 25 (K): C 176.365 176.365 177.842 -1.477 RESID 25 (K): CA 56.334 56.334 58.597 -2.263 RESID 25 (K): H 8.198 8.198 8.125 0.073 RESID 26 (K): N 122.518 122.518 117.957 4.561 RESID 26 (K): C 176.365 176.365 178.207 -1.842 RESID 26 (K): CA 56.175 56.175 57.848 -1.673 RESID 26 (K): H 8.125 8.125 7.442 0.683 RESID 27 (I): N 122.670 122.670 121.006 1.664 RESID 27 (I): C 176.261 176.261 177.848 -1.587 RESID 27 (I): CA 61.294 61.294 65.262 -3.968 RESID 27 (I): H 8.114 8.114 8.182 -0.068 RESID 28 (I): N 125.178 125.178 119.403 5.775 RESID 28 (I): C 175.803 175.803 176.432 -0.629 RESID 28 (I): CA 61.080 61.080 63.558 -2.478 RESID 28 (I): H 8.220 8.220 8.032 0.188 RESID 29 (A): N 127.850 127.850 121.100 6.750 RESID 29 (A): C 177.627 177.627 179.664 -2.037 RESID 29 (A): CA 53.684 53.684 54.738 -1.054 RESID 29 (A): H 8.300 8.300 7.098 1.202 RESID 30 (E): N 120.000 120.000 119.084 0.916 RESID 30 (E): C 176.321 176.321 178.879 -2.558 RESID 30 (E): H 8.258 8.258 7.702 0.556 RESID 31 (F): N 119.128 119.128 117.813 1.315 RESID 31 (F): C 175.180 175.180 178.225 -3.045 RESID 31 (F): CA 57.540 57.540 59.954 -2.414 RESID 31 (F): H 8.061 8.061 7.438 0.623 RESID 32 (D): N 121.800 121.800 119.179 2.621 RESID 32 (D): C 175.894 175.894 178.195 -2.301 RESID 32 (D): CA 54.529 54.529 56.719 -2.190 RESID 32 (D): H 8.275 8.275 7.717 0.558 RESID 33 (V): N 119.648 119.648 120.312 -0.664 RESID 33 (V): C 176.268 176.268 178.467 -2.199 RESID 33 (V): CA 62.500 62.500 66.185 -3.685 RESID 33 (V): H 8.059 8.059 7.561 0.498 RESID 34 (V): N 123.882 123.882 117.747 6.135 RESID 34 (V): H 7.774 7.774 8.327 -0.553 RESID 35 (K): N 125.250 125.250 121.889 3.361 RESID 35 (K): C 176.719 176.719 178.358 -1.639 RESID 35 (K): CA 56.502 56.502 59.477 -2.975 RESID 35 (K): H 8.357 8.357 7.484 0.873 RESID 36 (E): N 121.850 121.850 116.438 5.412 RESID 36 (E): C 176.426 176.426 176.989 -0.563 RESID 36 (E): H 8.423 8.423 7.812 0.611 RESID 37 (S): N 117.100 117.100 114.115 2.985 RESID 37 (S): C 174.854 174.854 175.039 -0.185 RESID 37 (S): CA 58.850 58.850 59.673 -0.823 RESID 37 (S): H 8.362 8.362 7.753 0.609 RESID 38 (V): N 121.625 121.625 124.699 -3.074 RESID 38 (V): C 176.246 176.246 175.353 0.893 RESID 38 (V): CA 63.043 63.043 62.366 0.677 RESID 38 (V): H 8.225 8.225 7.589 0.636 RESID 39 (N): N 121.150 121.150 125.871 -4.721 RESID 39 (N): C 175.459 175.459 175.016 0.443 RESID 39 (N): CA 53.568 53.568 53.520 0.048 RESID 39 (N): H 8.366 8.366 8.492 -0.126 RESID 40 (E): N 121.500 121.500 118.660 2.840 RESID 40 (E): C 175.459 175.459 174.917 0.542 RESID 40 (E): CA 56.860 56.860 55.805 1.055 RESID 40 (E): H 8.370 8.370 8.249 0.121 RESID 41 (L): N 121.950 121.950 121.175 0.775 RESID 41 (L): C 177.939 177.939 176.755 1.184 RESID 41 (L): CA 56.040 56.040 56.355 -0.315 RESID 41 (L): H 8.152 8.152 8.351 -0.199 RESID 42 (S): N 113.326 113.326 115.778 -2.452 RESID 42 (S): C 174.660 174.660 176.207 -1.547 RESID 42 (S): CA 58.940 58.940 61.092 -2.152 RESID 42 (S): H 8.373 8.373 8.349 0.024 RESID 43 (E): N 121.521 121.521 120.385 1.136 RESID 43 (E): C 177.349 177.349 178.809 -1.460 RESID 43 (E): H 7.329 7.329 8.753 -1.424 RESID 44 (K): N 121.240 121.240 119.200 2.040 RESID 44 (K): C 177.246 177.246 178.348 -1.102 RESID 44 (K): CA 56.397 56.397 58.723 -2.326 RESID 44 (K): H 8.103 8.103 7.425 0.678 RESID 45 (A): N 119.568 119.568 121.109 -1.541 RESID 45 (A): C 177.853 177.853 179.417 -1.564 RESID 45 (A): CA 52.560 52.560 54.627 -2.067 RESID 45 (A): H 8.541 8.541 7.334 1.207 RESID 46 (K): N 115.235 115.235 117.945 -2.710 RESID 46 (K): C 177.110 177.110 178.589 -1.479 RESID 46 (K): CA 56.796 56.796 58.911 -2.115 RESID 46 (K): H 7.257 7.257 7.642 -0.385 RESID 47 (T): N 103.239 103.239 109.219 -5.980 RESID 47 (T): C 173.973 173.973 174.820 -0.847 RESID 47 (T): CA 62.740 62.740 63.299 -0.559 RESID 47 (T): H 7.381 7.381 7.633 -0.252 RESID 48 (D): N 122.976 122.976 121.325 1.651 RESID 48 (D): H 8.031 8.031 7.662 0.369 RESID 49 (P): C 178.106 178.106 178.383 -0.277 RESID 49 (P): CA 64.219 64.219 64.997 -0.778 RESID 50 (Q): N 118.351 118.351 118.626 -0.275 RESID 50 (Q): C 176.944 176.944 178.439 -1.495 RESID 50 (Q): CA 56.800 56.800 58.549 -1.749 RESID 50 (Q): H 8.304 8.304 7.966 0.338 RESID 51 (A): N 124.206 124.206 122.191 2.015 RESID 51 (A): C 178.490 178.490 179.044 -0.554 RESID 51 (A): CA 53.424 53.424 54.871 -1.447 RESID 51 (A): H 7.547 7.547 8.873 -1.326 RESID 52 (A): N 118.686 118.686 120.004 -1.318 RESID 52 (A): C 177.953 177.953 179.452 -1.499 RESID 52 (A): H 7.931 7.931 7.822 0.109 RESID 53 (E): N 120.075 120.075 117.912 2.163 RESID 53 (E): H 7.729 7.729 7.721 0.008 RESID 55 (L): N 123.640 123.640 120.880 2.760 RESID 55 (L): C 177.587 177.587 177.916 -0.329 RESID 55 (L): CA 55.787 55.787 57.031 -1.244 RESID 55 (L): H 8.215 8.215 8.177 0.038 RESID 56 (N): N 118.520 118.520 117.955 0.565 RESID 56 (N): C 175.700 175.700 176.938 -1.238 RESID 56 (N): CA 54.132 54.132 57.019 -2.887 RESID 56 (N): H 8.250 8.250 7.922 0.328 RESID 57 (K): N 120.960 120.960 118.529 2.431 RESID 57 (K): C 176.637 176.637 177.825 -1.188 RESID 57 (K): H 8.065 8.065 7.631 0.434 RESID 58 (L): N 122.610 122.610 120.028 2.582 RESID 58 (L): C 177.433 177.433 179.433 -2.000 RESID 58 (L): CA 55.120 55.120 57.012 -1.892 RESID 58 (L): H 8.135 8.135 7.127 1.008 RESID 59 (I): N 122.045 122.045 120.201 1.844 RESID 59 (I): CA 61.535 61.535 63.860 -2.325 RESID 59 (I): H 8.220 8.220 8.470 -0.250 RESID 60 (E): N 124.000 124.000 119.531 4.469 RESID 60 (E): C 177.007 177.007 177.383 -0.376 RESID 60 (E): CA 56.722 56.722 56.919 -0.197 RESID 60 (E): H 8.340 8.340 7.914 0.426 RESID 61 (G): N 110.520 110.520 106.025 4.495 RESID 61 (G): C 174.002 174.002 175.030 -1.028 RESID 61 (G): CA 45.405 45.405 45.006 0.399 RESID 61 (G): H 8.557 8.557 7.520 1.037 RESID 62 (Y): N 119.600 119.600 122.577 -2.977 RESID 62 (Y): C 175.940 175.940 175.441 0.499 RESID 62 (Y): CA 58.108 58.108 57.140 0.968 RESID 62 (Y): H 7.980 7.980 7.520 0.460 RESID 63 (T): N 116.304 116.304 116.041 0.263 RESID 63 (T): C 173.796 173.796 173.989 -0.193 RESID 63 (T): H 8.049 8.049 7.762 0.287 RESID 64 (Y): N 122.050 122.050 122.820 -0.770 RESID 64 (Y): C 176.290 176.290 175.610 0.680 RESID 64 (Y): CA 58.533 58.533 58.299 0.234 RESID 64 (Y): H 8.133 8.133 8.081 0.052 RESID 65 (G): N 110.456 110.456 111.433 -0.977 RESID 65 (G): C 174.340 174.340 173.211 1.129 RESID 65 (G): CA 45.328 45.328 44.290 1.038 RESID 65 (G): H 7.747 7.747 7.802 -0.055 RESID 66 (E): N 120.783 120.783 120.094 0.689 RESID 66 (E): C 176.895 176.895 175.496 1.399 RESID 66 (E): CA 56.804 56.804 56.283 0.521 RESID 66 (E): H 8.243 8.243 8.420 -0.177 RESID 67 (E): N 121.587 121.587 125.679 -4.092 RESID 67 (E): C 176.340 176.340 177.115 -0.775 RESID 67 (E): H 8.611 8.611 8.647 -0.036 RESID 68 (R): N 121.790 121.790 121.871 -0.081 RESID 68 (R): C 176.350 176.350 177.901 -1.551 RESID 68 (R): H 8.267 8.267 9.003 -0.736 RESID 69 (K): N 118.431 118.431 121.564 -3.133 RESID 69 (K): H 7.567 7.567 7.983 -0.416 RESID 70 (L): C 177.338 177.338 178.635 -1.297 RESID 70 (L): CA 55.533 55.533 57.342 -1.809 RESID 71 (Y): N 119.504 119.504 116.309 3.195 RESID 71 (Y): H 7.997 7.997 7.486 0.511 RESID 72 (D): C 176.528 176.528 178.520 -1.992 RESID 72 (D): CA 54.693 54.693 57.293 -2.600 RESID 73 (S): N 117.000 117.000 115.541 1.459 RESID 73 (S): C 174.950 174.950 176.423 -1.473 RESID 73 (S): CA 58.997 58.997 61.247 -2.250 RESID 73 (S): H 8.282 8.282 7.821 0.461 RESID 74 (A): N 125.422 125.422 124.699 0.723 RESID 74 (A): C 178.389 178.389 179.498 -1.109 RESID 74 (A): CA 53.433 53.433 55.171 -1.738 RESID 74 (A): H 8.339 8.339 7.545 0.794 RESID 75 (L): N 120.019 120.019 118.495 1.524 RESID 75 (L): C 177.954 177.954 179.106 -1.152 RESID 75 (L): CA 55.780 55.780 57.337 -1.557 RESID 75 (L): H 7.948 7.948 7.656 0.292 RESID 76 (S): N 113.321 113.321 115.194 -1.873 RESID 76 (S): C 174.784 174.784 176.757 -1.973 RESID 76 (S): CA 59.173 59.173 61.981 -2.808 RESID 76 (S): H 7.951 7.951 7.714 0.237 RESID 77 (K): N 122.710 122.710 121.066 1.644 RESID 77 (K): C 176.734 176.734 178.748 -2.014 RESID 77 (K): CA 58.390 58.390 59.458 -1.068 RESID 77 (K): H 8.170 8.170 7.504 0.666 RESID 78 (I): N 121.521 121.521 118.293 3.228 RESID 78 (I): C 176.512 176.512 178.332 -1.820 RESID 78 (I): H 8.160 8.160 7.193 0.967 RESID 79 (E): N 123.840 123.840 121.019 2.821 RESID 79 (E): CA 55.478 55.478 59.749 -4.271 RESID 79 (E): H 8.360 8.360 7.946 0.414 RESID 80 (K): N 122.143 122.143 119.601 2.542 RESID 80 (K): C 176.937 176.937 179.025 -2.088 RESID 80 (K): CA 56.500 56.500 59.332 -2.832 RESID 80 (K): H 8.231 8.231 7.634 0.597 RESID 81 (L): N 122.095 122.095 121.560 0.535 RESID 81 (L): C 177.531 177.531 178.718 -1.187 RESID 81 (L): H 8.050 8.050 7.453 0.597 RESID 82 (I): N 120.609 120.609 118.486 2.123 RESID 82 (I): CA 61.360 61.360 65.469 -4.109 RESID 82 (I): H 8.000 8.000 7.509 0.491 RESID 83 (E): N 124.611 124.611 120.327 4.284 RESID 83 (E): C 177.298 177.298 179.561 -2.263 RESID 83 (E): H 8.380 8.380 8.043 0.337 RESID 84 (T): N 115.107 115.107 115.411 -0.304 RESID 84 (T): C 174.400 174.400 175.572 -1.172 RESID 84 (T): CA 62.659 62.659 65.641 -2.982 RESID 84 (T): H 8.064 8.064 8.012 0.052 RESID 85 (L): N 124.150 124.150 120.158 3.992 RESID 85 (L): C 177.120 177.120 176.627 0.493 RESID 85 (L): CA 55.020 55.020 54.609 0.411 RESID 85 (L): H 8.238 8.238 7.357 0.881 RESID 86 (S): N 114.913 114.913 116.267 -1.354 RESID 86 (S): H 7.678 7.678 7.480 0.198 RESID 87 (P): CA 63.550 63.550 64.429 -0.879 RESID 88 (A): N 123.767 123.767 119.791 3.976 RESID 88 (A): C 178.131 178.131 177.586 0.545 RESID 88 (A): CA 52.878 52.878 53.502 -0.624 RESID 88 (A): H 8.342 8.342 8.124 0.218 RESID 89 (R): N 119.159 119.159 122.220 -3.061 RESID 89 (R): C 176.620 176.620 174.608 2.012 RESID 89 (R): H 8.133 8.133 8.240 -0.107 RESID 90 (S): N 116.910 116.910 119.328 -2.418 RESID 90 (S): C 174.887 174.887 174.165 0.722 RESID 90 (S): H 8.322 8.322 8.229 0.093 RESID 91 (K): N 123.457 123.457 121.775 1.682 RESID 91 (K): C 176.970 176.970 175.994 0.976 RESID 91 (K): H 8.396 8.396 8.285 0.111 RESID 92 (S): N 116.692 116.692 117.622 -0.930 RESID 92 (S): C 174.573 174.573 174.396 0.177 RESID 92 (S): CA 58.600 58.600 58.231 0.369 RESID 92 (S): H 8.297 8.297 8.506 -0.209 RESID 93 (Q): N 121.916 121.916 122.883 -0.967 RESID 93 (Q): C 175.971 175.971 174.520 1.451 RESID 93 (Q): H 8.325 8.325 8.381 -0.056 RESID 94 (S): N 117.385 117.385 116.996 0.389 RESID 94 (S): C 173.940 173.940 173.239 0.701 RESID 94 (S): CA 58.520 58.520 59.009 -0.489 RESID 94 (S): H 8.352 8.352 8.555 -0.203 RESID 95 (T): N 120.756 120.756 117.646 3.110 RESID 95 (T): H 7.805 7.805 8.456 -0.651 RESID 99 (R): C 176.250 176.250 174.699 1.551 RESID 99 (R): CA 56.157 56.157 56.529 -0.372 RESID 100 (N): N 118.482 118.482 118.065 0.417 RESID 100 (N): H 8.272 8.272 8.113 0.159 RESID 101 (R): C 176.280 176.280 175.094 1.186 RESID 102 (N): N 118.688 118.688 119.453 -0.765 RESID 102 (N): C 174.996 174.996 175.023 -0.027 RESID 102 (N): CA 53.609 53.609 52.968 0.642 RESID 102 (N): H 8.424 8.424 8.478 -0.054 RESID 103 (N): N 118.865 118.865 118.558 0.307 RESID 103 (N): C 175.040 175.040 174.650 0.390 RESID 103 (N): CA 53.812 53.812 53.758 0.054 RESID 103 (N): H 8.282 8.282 8.329 -0.047 RESID 104 (R): N 120.875 120.875 116.264 4.611 RESID 104 (R): H 8.140 8.140 8.339 -0.199 RESID 106 (I): C 175.408 175.408 175.772 -0.364 RESID 106 (I): CA 61.395 61.395 62.672 -1.277 N HA C CA CB H RESID 3 (I): -0.664 ----- 0.135 -1.956 ----- -0.095 RESID 4 (V): 3.632 ----- -0.764 -1.066 ----- -0.091 RESID 5 (S): 2.223 ----- -0.891 -2.435 ----- 0.555 RESID 6 (Q): 3.719 ----- -0.039 -0.615 ----- 0.611 RESID 7 (T): 2.843 ----- -1.207 ----- ----- 0.808 RESID 8 (R): -0.048 ----- -2.003 -3.227 ----- 0.288 RESID 9 (N): 2.364 ----- 0.062 ----- ----- 0.466 RESID 10 (K): 1.070 ----- -1.918 -2.031 ----- 0.107 RESID 11 (E): 1.146 ----- -1.924 -2.385 ----- 0.620 RESID 12 (L): 0.648 ----- -1.296 -2.843 ----- -0.021 RESID 13 (L): 5.890 ----- -0.991 -3.046 ----- -0.221 RESID 14 (D): 0.201 ----- -2.226 -3.367 ----- 0.404 RESID 15 (K): 1.529 ----- -3.236 ----- ----- -0.118 RESID 16 (K): 1.692 ----- -2.096 -2.264 ----- 0.456 RESID 17 (I): 2.951 ----- ----- ----- ----- -0.222 RESID 18 (R): ----- ----- -1.840 ----- ----- ----- RESID 19 (S): 2.686 ----- -1.361 -2.921 ----- 0.573 RESID 20 (E): 1.319 ----- -1.982 -2.393 ----- 0.907 RESID 21 (I): 4.735 ----- -1.557 -3.131 ----- 0.633 RESID 22 (E): 2.845 ----- -2.841 ----- ----- 0.556 RESID 23 (A): 1.816 ----- -1.131 -1.647 ----- 0.063 RESID 24 (I): 1.586 ----- -1.638 -3.692 ----- -0.140 RESID 25 (K): 5.404 ----- -1.477 -2.263 ----- 0.073 RESID 26 (K): 4.561 ----- -1.842 -1.673 ----- 0.683 RESID 27 (I): 1.664 ----- -1.587 -3.968 ----- -0.068 RESID 28 (I): 5.775 ----- -0.629 -2.478 ----- 0.188 RESID 29 (A): 6.750 ----- -2.037 -1.054 ----- 1.202 RESID 30 (E): 0.916 ----- -2.558 ----- ----- 0.556 RESID 31 (F): 1.315 ----- -3.045 -2.414 ----- 0.623 RESID 32 (D): 2.621 ----- -2.301 -2.190 ----- 0.558 RESID 33 (V): -0.664 ----- -2.199 -3.685 ----- 0.498 RESID 34 (V): 6.135 ----- ----- ----- ----- -0.553 RESID 35 (K): 3.361 ----- -1.639 -2.975 ----- 0.873 RESID 36 (E): 5.412 ----- -0.563 ----- ----- 0.611 RESID 37 (S): 2.985 ----- -0.185 -0.823 ----- 0.609 RESID 38 (V): -3.074 ----- 0.893 0.677 ----- 0.636 RESID 39 (N): -4.721 ----- 0.443 0.048 ----- -0.126 RESID 40 (E): 2.840 ----- 0.542 1.055 ----- 0.121 RESID 41 (L): 0.775 ----- 1.184 -0.315 ----- -0.199 RESID 42 (S): -2.452 ----- -1.547 -2.152 ----- 0.024 RESID 43 (E): 1.136 ----- -1.460 ----- ----- -1.424 RESID 44 (K): 2.040 ----- -1.102 -2.326 ----- 0.678 RESID 45 (A): -1.541 ----- -1.564 -2.067 ----- 1.207 RESID 46 (K): -2.710 ----- -1.479 -2.115 ----- -0.385 RESID 47 (T): -5.980 ----- -0.847 -0.559 ----- -0.252 RESID 48 (D): 1.651 ----- ----- ----- ----- 0.369 RESID 49 (P): ----- ----- -0.277 -0.778 ----- ----- RESID 50 (Q): -0.275 ----- -1.495 -1.749 ----- 0.338 RESID 51 (A): 2.015 ----- -0.554 -1.447 ----- -1.326 RESID 52 (A): -1.318 ----- -1.499 ----- ----- 0.109 RESID 53 (E): 2.163 ----- ----- ----- ----- 0.008 RESID 55 (L): 2.760 ----- -0.329 -1.244 ----- 0.038 RESID 56 (N): 0.565 ----- -1.238 -2.887 ----- 0.328 RESID 57 (K): 2.431 ----- -1.188 ----- ----- 0.434 RESID 58 (L): 2.582 ----- -2.000 -1.892 ----- 1.008 RESID 59 (I): 1.844 ----- ----- -2.325 ----- -0.250 RESID 60 (E): 4.469 ----- -0.376 -0.197 ----- 0.426 RESID 61 (G): 4.495 ----- -1.028 0.399 ----- 1.037 RESID 62 (Y): -2.977 ----- 0.499 0.968 ----- 0.460 RESID 63 (T): 0.263 ----- -0.193 ----- ----- 0.287 RESID 64 (Y): -0.770 ----- 0.680 0.234 ----- 0.052 RESID 65 (G): -0.977 ----- 1.129 1.038 ----- -0.055 RESID 66 (E): 0.689 ----- 1.399 0.521 ----- -0.177 RESID 67 (E): -4.092 ----- -0.775 ----- ----- -0.036 RESID 68 (R): -0.081 ----- -1.551 ----- ----- -0.736 RESID 69 (K): -3.133 ----- ----- ----- ----- -0.416 RESID 70 (L): ----- ----- -1.297 -1.809 ----- ----- RESID 71 (Y): 3.195 ----- ----- ----- ----- 0.511 RESID 72 (D): ----- ----- -1.992 -2.600 ----- ----- RESID 73 (S): 1.459 ----- -1.473 -2.250 ----- 0.461 RESID 74 (A): 0.723 ----- -1.109 -1.738 ----- 0.794 RESID 75 (L): 1.524 ----- -1.152 -1.557 ----- 0.292 RESID 76 (S): -1.873 ----- -1.973 -2.808 ----- 0.237 RESID 77 (K): 1.644 ----- -2.014 -1.068 ----- 0.666 RESID 78 (I): 3.228 ----- -1.820 ----- ----- 0.967 RESID 79 (E): 2.821 ----- ----- -4.271 ----- 0.414 RESID 80 (K): 2.542 ----- -2.088 -2.832 ----- 0.597 RESID 81 (L): 0.535 ----- -1.187 ----- ----- 0.597 RESID 82 (I): 2.123 ----- ----- -4.109 ----- 0.491 RESID 83 (E): 4.284 ----- -2.263 ----- ----- 0.337 RESID 84 (T): -0.304 ----- -1.172 -2.982 ----- 0.052 RESID 85 (L): 3.992 ----- 0.493 0.411 ----- 0.881 RESID 86 (S): -1.354 ----- ----- ----- ----- 0.198 RESID 87 (P): ----- ----- ----- -0.879 ----- ----- RESID 88 (A): 3.976 ----- 0.545 -0.624 ----- 0.218 RESID 89 (R): -3.061 ----- 2.012 ----- ----- -0.107 RESID 90 (S): -2.418 ----- 0.722 ----- ----- 0.093 RESID 91 (K): 1.682 ----- 0.976 ----- ----- 0.111 RESID 92 (S): -0.930 ----- 0.177 0.369 ----- -0.209 RESID 93 (Q): -0.967 ----- 1.451 ----- ----- -0.056 RESID 94 (S): 0.389 ----- 0.701 -0.489 ----- -0.203 RESID 95 (T): 3.110 ----- ----- ----- ----- -0.651 RESID 99 (R): ----- ----- 1.551 -0.372 ----- ----- RESID 100 (N): 0.417 ----- ----- ----- ----- 0.159 RESID 101 (R): ----- ----- 1.186 ----- ----- ----- RESID 102 (N): -0.765 ----- -0.027 0.642 ----- -0.054 RESID 103 (N): 0.307 ----- 0.390 0.054 ----- -0.047 RESID 104 (R): 4.611 ----- ----- ----- ----- -0.199 RESID 106 (I): ----- ----- -0.364 -1.277 ----- ----- DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 92 Average Difference: -1.302 +/- 2.531 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.458 ppm Count: 86 Average Difference: 0.869 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 2.098 ppm Count: 69 Average Difference: 1.592 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 92 Average Difference: -0.220 +/- 0.480 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.304 116.304 119.700 -3.396 RESID 2 (S): C 174.710 174.710 176.614 -1.904 RESID 2 (S): CA 58.908 58.908 60.709 -1.801 RESID 2 (S): H 8.003 8.003 8.778 -0.775 RESID 3 (I): N 122.062 122.062 121.033 1.029 RESID 3 (I): C 176.750 176.750 176.176 0.574 RESID 3 (I): CA 61.786 61.786 63.591 -1.805 RESID 3 (I): H 7.957 7.957 8.007 -0.050 RESID 4 (V): N 122.674 122.674 116.553 6.121 RESID 4 (V): C 176.221 176.221 175.914 0.307 RESID 4 (V): CA 62.970 62.970 62.160 0.810 RESID 4 (V): H 7.970 7.970 7.428 0.542 RESID 5 (S): N 117.750 117.750 113.924 3.826 RESID 5 (S): C 174.858 174.858 175.321 -0.463 RESID 5 (S): CA 58.630 58.630 59.102 -0.472 RESID 5 (S): H 8.093 8.093 7.312 0.781 RESID 6 (Q): N 121.961 121.961 122.714 -0.753 RESID 6 (Q): C 176.467 176.467 175.601 0.866 RESID 6 (Q): CA 56.226 56.226 54.944 1.282 RESID 6 (Q): H 8.371 8.371 8.011 0.360 RESID 7 (T): N 115.325 115.325 112.549 2.776 RESID 7 (T): C 174.752 174.752 175.908 -1.156 RESID 7 (T): H 8.152 8.152 7.631 0.521 RESID 8 (R): N 122.530 122.530 120.254 2.276 RESID 8 (R): C 176.200 176.200 177.572 -1.372 RESID 8 (R): CA 56.570 56.570 57.128 -0.558 RESID 8 (R): H 8.211 8.211 8.535 -0.324 RESID 9 (N): N 119.600 119.600 118.653 0.947 RESID 9 (N): C 177.164 177.164 176.417 0.747 RESID 9 (N): H 8.398 8.398 8.493 -0.095 RESID 10 (K): N 121.600 121.600 120.160 1.440 RESID 10 (K): C 176.845 176.845 178.582 -1.737 RESID 10 (K): CA 57.110 57.110 59.703 -2.593 RESID 10 (K): H 8.190 8.190 8.211 -0.021 RESID 11 (E): N 120.700 120.700 119.086 1.614 RESID 11 (E): C 176.825 176.825 178.676 -1.851 RESID 11 (E): CA 56.690 56.690 58.928 -2.238 RESID 11 (E): H 8.323 8.323 7.629 0.694 RESID 12 (L): N 122.390 122.390 121.843 0.547 RESID 12 (L): C 177.670 177.670 178.834 -1.164 RESID 12 (L): CA 55.470 55.470 58.297 -2.827 RESID 12 (L): H 8.155 8.155 8.099 0.056 RESID 13 (L): N 122.570 122.570 116.188 6.382 RESID 13 (L): C 177.510 177.510 178.570 -1.060 RESID 13 (L): CA 55.581 55.581 58.522 -2.941 RESID 13 (L): H 8.220 8.220 8.314 -0.094 RESID 14 (D): N 120.780 120.780 120.842 -0.062 RESID 14 (D): C 176.480 176.480 178.646 -2.166 RESID 14 (D): CA 54.650 54.650 58.012 -3.362 RESID 14 (D): H 8.243 8.243 7.924 0.319 RESID 15 (K): N 120.900 120.900 119.521 1.379 RESID 15 (K): C 175.580 175.580 179.056 -3.476 RESID 15 (K): H 8.052 8.052 8.098 -0.046 RESID 16 (K): N 121.980 121.980 120.081 1.899 RESID 16 (K): C 176.887 176.887 179.007 -2.120 RESID 16 (K): CA 56.334 56.334 58.729 -2.395 RESID 16 (K): H 8.243 8.243 7.640 0.603 RESID 17 (I): N 121.940 121.940 119.119 2.821 RESID 17 (I): H 8.110 8.110 8.374 -0.264 RESID 18 (R): C 176.520 176.520 178.100 -1.580 RESID 19 (S): N 117.150 117.150 115.250 1.900 RESID 19 (S): C 175.167 175.167 176.194 -1.027 RESID 19 (S): CA 58.840 58.840 61.801 -2.961 RESID 19 (S): H 8.396 8.396 7.856 0.540 RESID 20 (E): N 123.176 123.176 122.229 0.947 RESID 20 (E): C 176.921 176.921 178.891 -1.970 RESID 20 (E): CA 56.860 56.860 59.324 -2.464 RESID 20 (E): H 8.478 8.478 7.724 0.754 RESID 21 (I): N 120.550 120.550 115.328 5.222 RESID 21 (I): C 176.550 176.550 178.025 -1.475 RESID 21 (I): CA 61.630 61.630 64.576 -2.946 RESID 21 (I): H 8.080 8.080 7.444 0.636 RESID 22 (E): N 123.685 123.685 120.975 2.710 RESID 22 (E): C 176.109 176.109 178.576 -2.467 RESID 22 (E): H 8.309 8.309 7.775 0.534 RESID 23 (A): N 124.280 124.280 122.805 1.475 RESID 23 (A): C 178.474 178.474 179.774 -1.300 RESID 23 (A): CA 53.406 53.406 55.157 -1.751 RESID 23 (A): H 8.088 8.088 8.105 -0.017 RESID 24 (I): N 120.330 120.330 118.485 1.845 RESID 24 (I): C 176.309 176.309 177.767 -1.458 RESID 24 (I): CA 61.540 61.540 65.051 -3.511 RESID 24 (I): H 7.980 7.980 8.265 -0.285 RESID 25 (K): N 124.310 124.310 119.723 4.587 RESID 25 (K): C 176.365 176.365 178.650 -2.285 RESID 25 (K): CA 56.334 56.334 59.171 -2.837 RESID 25 (K): H 8.198 8.198 7.816 0.382 RESID 26 (K): N 122.518 122.518 118.324 4.194 RESID 26 (K): C 176.365 176.365 178.572 -2.207 RESID 26 (K): CA 56.175 56.175 59.056 -2.881 RESID 26 (K): H 8.125 8.125 7.259 0.866 RESID 27 (I): N 122.670 122.670 120.453 2.217 RESID 27 (I): C 176.261 176.261 178.256 -1.995 RESID 27 (I): CA 61.294 61.294 64.182 -2.888 RESID 27 (I): H 8.114 8.114 7.804 0.310 RESID 28 (I): N 125.178 125.178 119.920 5.258 RESID 28 (I): C 175.803 175.803 176.993 -1.190 RESID 28 (I): CA 61.080 61.080 63.841 -2.761 RESID 28 (I): H 8.220 8.220 8.030 0.190 RESID 29 (A): N 127.850 127.850 120.954 6.896 RESID 29 (A): C 177.627 177.627 179.658 -2.031 RESID 29 (A): CA 53.684 53.684 54.861 -1.177 RESID 29 (A): H 8.300 8.300 7.173 1.127 RESID 30 (E): N 120.000 120.000 119.271 0.729 RESID 30 (E): C 176.321 176.321 178.915 -2.594 RESID 30 (E): H 8.258 8.258 7.704 0.554 RESID 31 (F): N 119.128 119.128 117.460 1.668 RESID 31 (F): C 175.180 175.180 178.264 -3.084 RESID 31 (F): CA 57.540 57.540 60.380 -2.840 RESID 31 (F): H 8.061 8.061 7.527 0.534 RESID 32 (D): N 121.800 121.800 119.584 2.216 RESID 32 (D): C 175.894 175.894 178.256 -2.362 RESID 32 (D): CA 54.529 54.529 56.907 -2.378 RESID 32 (D): H 8.275 8.275 7.692 0.583 RESID 33 (V): N 119.648 119.648 120.708 -1.060 RESID 33 (V): C 176.268 176.268 178.386 -2.118 RESID 33 (V): CA 62.500 62.500 66.247 -3.747 RESID 33 (V): H 8.059 8.059 7.588 0.471 RESID 34 (V): N 123.882 123.882 118.719 5.163 RESID 34 (V): H 7.774 7.774 8.469 -0.695 RESID 35 (K): N 125.250 125.250 120.323 4.927 RESID 35 (K): C 176.719 176.719 178.264 -1.545 RESID 35 (K): CA 56.502 56.502 59.279 -2.777 RESID 35 (K): H 8.357 8.357 7.574 0.783 RESID 36 (E): N 121.850 121.850 117.123 4.727 RESID 36 (E): C 176.426 176.426 179.344 -2.918 RESID 36 (E): H 8.423 8.423 7.814 0.609 RESID 37 (S): N 117.100 117.100 114.493 2.607 RESID 37 (S): C 174.854 174.854 176.125 -1.271 RESID 37 (S): CA 58.850 58.850 61.170 -2.320 RESID 37 (S): H 8.362 8.362 7.740 0.622 RESID 38 (V): N 121.625 121.625 114.261 7.364 RESID 38 (V): C 176.246 176.246 174.993 1.253 RESID 38 (V): CA 63.043 63.043 60.579 2.464 RESID 38 (V): H 8.225 8.225 7.399 0.826 RESID 39 (N): N 121.150 121.150 119.216 1.934 RESID 39 (N): C 175.459 175.459 175.975 -0.516 RESID 39 (N): CA 53.568 53.568 55.428 -1.860 RESID 39 (N): H 8.366 8.366 7.742 0.624 RESID 40 (E): N 121.500 121.500 120.044 1.456 RESID 40 (E): C 175.459 175.459 175.668 -0.209 RESID 40 (E): CA 56.860 56.860 55.691 1.169 RESID 40 (E): H 8.370 8.370 8.090 0.280 RESID 41 (L): N 121.950 121.950 124.964 -3.014 RESID 41 (L): C 177.939 177.939 177.549 0.390 RESID 41 (L): CA 56.040 56.040 56.527 -0.487 RESID 41 (L): H 8.152 8.152 7.798 0.354 RESID 42 (S): N 113.326 113.326 116.400 -3.074 RESID 42 (S): C 174.660 174.660 176.515 -1.855 RESID 42 (S): CA 58.940 58.940 61.477 -2.537 RESID 42 (S): H 8.373 8.373 8.477 -0.104 RESID 43 (E): N 121.521 121.521 121.119 0.402 RESID 43 (E): C 177.349 177.349 178.263 -0.914 RESID 43 (E): H 7.329 7.329 8.587 -1.258 RESID 44 (K): N 121.240 121.240 119.842 1.398 RESID 44 (K): C 177.246 177.246 178.665 -1.419 RESID 44 (K): CA 56.397 56.397 58.176 -1.779 RESID 44 (K): H 8.103 8.103 7.515 0.588 RESID 45 (A): N 119.568 119.568 122.048 -2.480 RESID 45 (A): C 177.853 177.853 179.499 -1.646 RESID 45 (A): CA 52.560 52.560 54.836 -2.276 RESID 45 (A): H 8.541 8.541 7.392 1.149 RESID 46 (K): N 115.235 115.235 117.012 -1.777 RESID 46 (K): C 177.110 177.110 178.405 -1.295 RESID 46 (K): CA 56.796 56.796 58.667 -1.871 RESID 46 (K): H 7.257 7.257 7.695 -0.438 RESID 47 (T): N 103.239 103.239 110.996 -7.757 RESID 47 (T): C 173.973 173.973 175.167 -1.194 RESID 47 (T): CA 62.740 62.740 63.499 -0.759 RESID 47 (T): H 7.381 7.381 7.446 -0.065 RESID 48 (D): N 122.976 122.976 123.295 -0.319 RESID 48 (D): H 8.031 8.031 8.181 -0.150 RESID 49 (P): C 178.106 178.106 178.296 -0.190 RESID 49 (P): CA 64.219 64.219 65.131 -0.912 RESID 50 (Q): N 118.351 118.351 117.735 0.616 RESID 50 (Q): C 176.944 176.944 178.030 -1.086 RESID 50 (Q): CA 56.800 56.800 58.931 -2.131 RESID 50 (Q): H 8.304 8.304 8.747 -0.443 RESID 51 (A): N 124.206 124.206 122.008 2.198 RESID 51 (A): C 178.490 178.490 179.102 -0.612 RESID 51 (A): CA 53.424 53.424 54.388 -0.964 RESID 51 (A): H 7.547 7.547 7.498 0.049 RESID 52 (A): N 118.686 118.686 121.865 -3.179 RESID 52 (A): C 177.953 177.953 179.794 -1.841 RESID 52 (A): H 7.931 7.931 7.705 0.226 RESID 53 (E): N 120.075 120.075 117.646 2.429 RESID 53 (E): H 7.729 7.729 7.884 -0.155 RESID 55 (L): N 123.640 123.640 119.772 3.868 RESID 55 (L): C 177.587 177.587 178.971 -1.384 RESID 55 (L): CA 55.787 55.787 57.551 -1.764 RESID 55 (L): H 8.215 8.215 8.510 -0.295 RESID 56 (N): N 118.520 118.520 118.884 -0.364 RESID 56 (N): C 175.700 175.700 177.762 -2.062 RESID 56 (N): CA 54.132 54.132 56.381 -2.249 RESID 56 (N): H 8.250 8.250 8.258 -0.008 RESID 57 (K): N 120.960 120.960 119.839 1.121 RESID 57 (K): C 176.637 176.637 178.896 -2.259 RESID 57 (K): H 8.065 8.065 8.061 0.004 RESID 58 (L): N 122.610 122.610 119.546 3.064 RESID 58 (L): C 177.433 177.433 179.029 -1.596 RESID 58 (L): CA 55.120 55.120 57.679 -2.559 RESID 58 (L): H 8.135 8.135 7.804 0.331 RESID 59 (I): N 122.045 122.045 118.995 3.050 RESID 59 (I): CA 61.535 61.535 62.508 -0.973 RESID 59 (I): H 8.220 8.220 7.730 0.490 RESID 60 (E): N 124.000 124.000 120.169 3.831 RESID 60 (E): C 177.007 177.007 177.087 -0.080 RESID 60 (E): CA 56.722 56.722 57.693 -0.971 RESID 60 (E): H 8.340 8.340 7.871 0.469 RESID 61 (G): N 110.520 110.520 107.249 3.271 RESID 61 (G): C 174.002 174.002 173.263 0.739 RESID 61 (G): CA 45.405 45.405 45.331 0.074 RESID 61 (G): H 8.557 8.557 7.640 0.917 RESID 62 (Y): N 119.600 119.600 122.665 -3.065 RESID 62 (Y): C 175.940 175.940 175.227 0.713 RESID 62 (Y): CA 58.108 58.108 57.895 0.213 RESID 62 (Y): H 7.980 7.980 7.951 0.029 RESID 63 (T): N 116.304 116.304 120.485 -4.181 RESID 63 (T): C 173.796 173.796 172.965 0.831 RESID 63 (T): H 8.049 8.049 8.478 -0.429 RESID 64 (Y): N 122.050 122.050 120.626 1.424 RESID 64 (Y): C 176.290 176.290 173.840 2.450 RESID 64 (Y): CA 58.533 58.533 57.688 0.845 RESID 64 (Y): H 8.133 8.133 7.297 0.836 RESID 65 (G): N 110.456 110.456 112.494 -2.038 RESID 65 (G): C 174.340 174.340 173.785 0.555 RESID 65 (G): CA 45.328 45.328 45.577 -0.249 RESID 65 (G): H 7.747 7.747 8.062 -0.315 RESID 66 (E): N 120.783 120.783 119.036 1.747 RESID 66 (E): C 176.895 176.895 177.095 -0.200 RESID 66 (E): CA 56.804 56.804 56.754 0.050 RESID 66 (E): H 8.243 8.243 8.644 -0.401 RESID 67 (E): N 121.587 121.587 118.682 2.905 RESID 67 (E): C 176.340 176.340 177.695 -1.355 RESID 67 (E): H 8.611 8.611 8.833 -0.222 RESID 68 (R): N 121.790 121.790 120.886 0.904 RESID 68 (R): C 176.350 176.350 177.936 -1.586 RESID 68 (R): H 8.267 8.267 7.730 0.537 RESID 69 (K): N 118.431 118.431 120.079 -1.648 RESID 69 (K): H 7.567 7.567 7.601 -0.035 RESID 70 (L): C 177.338 177.338 178.745 -1.407 RESID 70 (L): CA 55.533 55.533 57.013 -1.480 RESID 71 (Y): N 119.504 119.504 117.998 1.506 RESID 71 (Y): H 7.997 7.997 7.280 0.717 RESID 72 (D): C 176.528 176.528 177.956 -1.428 RESID 72 (D): CA 54.693 54.693 56.915 -2.222 RESID 73 (S): N 117.000 117.000 114.373 2.627 RESID 73 (S): C 174.950 174.950 175.960 -1.010 RESID 73 (S): CA 58.997 58.997 60.248 -1.251 RESID 73 (S): H 8.282 8.282 7.576 0.706 RESID 74 (A): N 125.422 125.422 125.450 -0.028 RESID 74 (A): C 178.389 178.389 179.404 -1.015 RESID 74 (A): CA 53.433 53.433 54.987 -1.554 RESID 74 (A): H 8.339 8.339 7.562 0.777 RESID 75 (L): N 120.019 120.019 118.168 1.851 RESID 75 (L): C 177.954 177.954 178.840 -0.886 RESID 75 (L): CA 55.780 55.780 57.200 -1.421 RESID 75 (L): H 7.948 7.948 7.787 0.161 RESID 76 (S): N 113.321 113.321 113.977 -0.656 RESID 76 (S): C 174.784 174.784 176.447 -1.663 RESID 76 (S): CA 59.173 59.173 61.525 -2.352 RESID 76 (S): H 7.951 7.951 7.935 0.016 RESID 77 (K): N 122.710 122.710 121.835 0.875 RESID 77 (K): C 176.734 176.734 178.919 -2.185 RESID 77 (K): CA 58.390 58.390 59.152 -0.762 RESID 77 (K): H 8.170 8.170 7.307 0.863 RESID 78 (I): N 121.521 121.521 119.337 2.184 RESID 78 (I): C 176.512 176.512 178.111 -1.599 RESID 78 (I): H 8.160 8.160 7.467 0.693 RESID 79 (E): N 123.840 123.840 121.033 2.807 RESID 79 (E): CA 55.478 55.478 59.877 -4.399 RESID 79 (E): H 8.360 8.360 8.229 0.131 RESID 80 (K): N 122.143 122.143 119.564 2.579 RESID 80 (K): C 176.937 176.937 179.095 -2.158 RESID 80 (K): CA 56.500 56.500 59.208 -2.708 RESID 80 (K): H 8.231 8.231 7.598 0.633 RESID 81 (L): N 122.095 122.095 122.130 -0.035 RESID 81 (L): C 177.531 177.531 178.774 -1.243 RESID 81 (L): H 8.050 8.050 7.696 0.354 RESID 82 (I): N 120.609 120.609 118.082 2.527 RESID 82 (I): CA 61.360 61.360 65.309 -3.949 RESID 82 (I): H 8.000 8.000 8.295 -0.295 RESID 83 (E): N 124.611 124.611 120.817 3.794 RESID 83 (E): C 177.298 177.298 179.442 -2.144 RESID 83 (E): H 8.380 8.380 7.999 0.381 RESID 84 (T): N 115.107 115.107 116.245 -1.138 RESID 84 (T): C 174.400 174.400 175.535 -1.135 RESID 84 (T): CA 62.659 62.659 66.082 -3.423 RESID 84 (T): H 8.064 8.064 8.047 0.017 RESID 85 (L): N 124.150 124.150 119.654 4.496 RESID 85 (L): C 177.120 177.120 176.726 0.394 RESID 85 (L): CA 55.020 55.020 54.771 0.249 RESID 85 (L): H 8.238 8.238 7.355 0.883 RESID 86 (S): N 114.913 114.913 115.730 -0.817 RESID 86 (S): H 7.678 7.678 7.535 0.143 RESID 87 (P): CA 63.550 63.550 64.518 -0.968 RESID 88 (A): N 123.767 123.767 117.591 6.176 RESID 88 (A): C 178.131 178.131 178.016 0.115 RESID 88 (A): CA 52.878 52.878 54.249 -1.371 RESID 88 (A): H 8.342 8.342 8.645 -0.303 RESID 89 (R): N 119.159 119.159 119.832 -0.673 RESID 89 (R): C 176.620 176.620 175.887 0.733 RESID 89 (R): H 8.133 8.133 8.620 -0.487 RESID 90 (S): N 116.910 116.910 113.361 3.549 RESID 90 (S): C 174.887 174.887 172.405 2.482 RESID 90 (S): H 8.322 8.322 8.230 0.092 RESID 91 (K): N 123.457 123.457 121.170 2.287 RESID 91 (K): C 176.970 176.970 176.483 0.487 RESID 91 (K): H 8.396 8.396 8.449 -0.053 RESID 92 (S): N 116.692 116.692 115.998 0.694 RESID 92 (S): C 174.573 174.573 174.216 0.357 RESID 92 (S): CA 58.600 58.600 58.305 0.295 RESID 92 (S): H 8.297 8.297 8.379 -0.082 RESID 93 (Q): N 121.916 121.916 121.038 0.878 RESID 93 (Q): C 175.971 175.971 176.136 -0.165 RESID 93 (Q): H 8.325 8.325 7.951 0.374 RESID 94 (S): N 117.385 117.385 115.196 2.189 RESID 94 (S): C 173.940 173.940 173.281 0.659 RESID 94 (S): CA 58.520 58.520 58.672 -0.152 RESID 94 (S): H 8.352 8.352 8.605 -0.253 RESID 95 (T): N 120.756 120.756 114.726 6.030 RESID 95 (T): H 7.805 7.805 7.717 0.088 RESID 99 (R): C 176.250 176.250 175.470 0.780 RESID 99 (R): CA 56.157 56.157 56.563 -0.406 RESID 100 (N): N 118.482 118.482 116.213 2.269 RESID 100 (N): H 8.272 8.272 8.487 -0.215 RESID 101 (R): C 176.280 176.280 175.362 0.918 RESID 102 (N): N 118.688 118.688 124.661 -5.973 RESID 102 (N): C 174.996 174.996 175.671 -0.675 RESID 102 (N): CA 53.609 53.609 53.211 0.398 RESID 102 (N): H 8.424 8.424 8.727 -0.303 RESID 103 (N): N 118.865 118.865 118.118 0.747 RESID 103 (N): C 175.040 175.040 174.519 0.521 RESID 103 (N): CA 53.812 53.812 53.714 0.098 RESID 103 (N): H 8.282 8.282 8.275 0.007 RESID 104 (R): N 120.875 120.875 116.175 4.700 RESID 104 (R): H 8.140 8.140 8.661 -0.521 RESID 106 (I): C 175.408 175.408 175.858 -0.450 RESID 106 (I): CA 61.395 61.395 62.300 -0.904 N HA C CA CB H RESID 3 (I): 1.029 ----- 0.574 -1.805 ----- -0.050 RESID 4 (V): 6.121 ----- 0.307 0.810 ----- 0.542 RESID 5 (S): 3.826 ----- -0.463 -0.472 ----- 0.781 RESID 6 (Q): -0.753 ----- 0.866 1.282 ----- 0.360 RESID 7 (T): 2.776 ----- -1.156 ----- ----- 0.521 RESID 8 (R): 2.276 ----- -1.372 -0.558 ----- -0.324 RESID 9 (N): 0.947 ----- 0.747 ----- ----- -0.095 RESID 10 (K): 1.440 ----- -1.737 -2.593 ----- -0.021 RESID 11 (E): 1.614 ----- -1.851 -2.238 ----- 0.694 RESID 12 (L): 0.547 ----- -1.164 -2.827 ----- 0.056 RESID 13 (L): 6.382 ----- -1.060 -2.941 ----- -0.094 RESID 14 (D): -0.062 ----- -2.166 -3.362 ----- 0.319 RESID 15 (K): 1.379 ----- -3.476 ----- ----- -0.046 RESID 16 (K): 1.899 ----- -2.120 -2.395 ----- 0.603 RESID 17 (I): 2.821 ----- ----- ----- ----- -0.264 RESID 18 (R): ----- ----- -1.580 ----- ----- ----- RESID 19 (S): 1.900 ----- -1.027 -2.961 ----- 0.540 RESID 20 (E): 0.947 ----- -1.970 -2.464 ----- 0.754 RESID 21 (I): 5.222 ----- -1.475 -2.946 ----- 0.636 RESID 22 (E): 2.710 ----- -2.467 ----- ----- 0.534 RESID 23 (A): 1.475 ----- -1.300 -1.751 ----- -0.017 RESID 24 (I): 1.845 ----- -1.458 -3.511 ----- -0.285 RESID 25 (K): 4.587 ----- -2.285 -2.837 ----- 0.382 RESID 26 (K): 4.194 ----- -2.207 -2.881 ----- 0.866 RESID 27 (I): 2.217 ----- -1.995 -2.888 ----- 0.310 RESID 28 (I): 5.258 ----- -1.190 -2.761 ----- 0.190 RESID 29 (A): 6.896 ----- -2.031 -1.177 ----- 1.127 RESID 30 (E): 0.729 ----- -2.594 ----- ----- 0.554 RESID 31 (F): 1.668 ----- -3.084 -2.840 ----- 0.534 RESID 32 (D): 2.216 ----- -2.362 -2.378 ----- 0.583 RESID 33 (V): -1.060 ----- -2.118 -3.747 ----- 0.471 RESID 34 (V): 5.163 ----- ----- ----- ----- -0.695 RESID 35 (K): 4.927 ----- -1.545 -2.777 ----- 0.783 RESID 36 (E): 4.727 ----- -2.918 ----- ----- 0.609 RESID 37 (S): 2.607 ----- -1.271 -2.320 ----- 0.622 RESID 38 (V): 7.364 ----- 1.253 2.464 ----- 0.826 RESID 39 (N): 1.934 ----- -0.516 -1.860 ----- 0.624 RESID 40 (E): 1.456 ----- -0.209 1.169 ----- 0.280 RESID 41 (L): -3.014 ----- 0.390 -0.487 ----- 0.354 RESID 42 (S): -3.074 ----- -1.855 -2.537 ----- -0.104 RESID 43 (E): 0.402 ----- -0.914 ----- ----- -1.258 RESID 44 (K): 1.398 ----- -1.419 -1.779 ----- 0.588 RESID 45 (A): -2.480 ----- -1.646 -2.276 ----- 1.149 RESID 46 (K): -1.777 ----- -1.295 -1.871 ----- -0.438 RESID 47 (T): -7.757 ----- -1.194 -0.759 ----- -0.065 RESID 48 (D): -0.319 ----- ----- ----- ----- -0.150 RESID 49 (P): ----- ----- -0.190 -0.912 ----- ----- RESID 50 (Q): 0.616 ----- -1.086 -2.131 ----- -0.443 RESID 51 (A): 2.198 ----- -0.612 -0.964 ----- 0.049 RESID 52 (A): -3.179 ----- -1.841 ----- ----- 0.226 RESID 53 (E): 2.429 ----- ----- ----- ----- -0.155 RESID 55 (L): 3.868 ----- -1.384 -1.764 ----- -0.295 RESID 56 (N): -0.364 ----- -2.062 -2.249 ----- -0.008 RESID 57 (K): 1.121 ----- -2.259 ----- ----- 0.004 RESID 58 (L): 3.064 ----- -1.596 -2.559 ----- 0.331 RESID 59 (I): 3.050 ----- ----- -0.973 ----- 0.490 RESID 60 (E): 3.831 ----- -0.080 -0.971 ----- 0.469 RESID 61 (G): 3.271 ----- 0.739 0.074 ----- 0.917 RESID 62 (Y): -3.065 ----- 0.713 0.213 ----- 0.029 RESID 63 (T): -4.181 ----- 0.831 ----- ----- -0.429 RESID 64 (Y): 1.424 ----- 2.450 0.845 ----- 0.836 RESID 65 (G): -2.038 ----- 0.555 -0.249 ----- -0.315 RESID 66 (E): 1.747 ----- -0.200 0.050 ----- -0.401 RESID 67 (E): 2.905 ----- -1.355 ----- ----- -0.222 RESID 68 (R): 0.904 ----- -1.586 ----- ----- 0.537 RESID 69 (K): -1.648 ----- ----- ----- ----- -0.035 RESID 70 (L): ----- ----- -1.407 -1.480 ----- ----- RESID 71 (Y): 1.506 ----- ----- ----- ----- 0.717 RESID 72 (D): ----- ----- -1.428 -2.222 ----- ----- RESID 73 (S): 2.627 ----- -1.010 -1.251 ----- 0.706 RESID 74 (A): -0.028 ----- -1.015 -1.554 ----- 0.777 RESID 75 (L): 1.851 ----- -0.886 -1.421 ----- 0.161 RESID 76 (S): -0.656 ----- -1.663 -2.352 ----- 0.016 RESID 77 (K): 0.875 ----- -2.185 -0.762 ----- 0.863 RESID 78 (I): 2.184 ----- -1.599 ----- ----- 0.693 RESID 79 (E): 2.807 ----- ----- -4.399 ----- 0.131 RESID 80 (K): 2.579 ----- -2.158 -2.708 ----- 0.633 RESID 81 (L): -0.035 ----- -1.243 ----- ----- 0.354 RESID 82 (I): 2.527 ----- ----- -3.949 ----- -0.295 RESID 83 (E): 3.794 ----- -2.144 ----- ----- 0.381 RESID 84 (T): -1.138 ----- -1.135 -3.423 ----- 0.017 RESID 85 (L): 4.496 ----- 0.394 0.249 ----- 0.883 RESID 86 (S): -0.817 ----- ----- ----- ----- 0.143 RESID 87 (P): ----- ----- ----- -0.968 ----- ----- RESID 88 (A): 6.176 ----- 0.115 -1.371 ----- -0.303 RESID 89 (R): -0.673 ----- 0.733 ----- ----- -0.487 RESID 90 (S): 3.549 ----- 2.482 ----- ----- 0.092 RESID 91 (K): 2.287 ----- 0.487 ----- ----- -0.053 RESID 92 (S): 0.694 ----- 0.357 0.295 ----- -0.082 RESID 93 (Q): 0.878 ----- -0.165 ----- ----- 0.374 RESID 94 (S): 2.189 ----- 0.659 -0.152 ----- -0.253 RESID 95 (T): 6.030 ----- ----- ----- ----- 0.088 RESID 99 (R): ----- ----- 0.780 -0.406 ----- ----- RESID 100 (N): 2.269 ----- ----- ----- ----- -0.215 RESID 101 (R): ----- ----- 0.918 ----- ----- ----- RESID 102 (N): -5.973 ----- -0.675 0.398 ----- -0.303 RESID 103 (N): 0.747 ----- 0.521 0.098 ----- 0.007 RESID 104 (R): 4.700 ----- ----- ----- ----- -0.521 RESID 106 (I): ----- ----- -0.450 -0.904 ----- ----- DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 92 Average Difference: -1.550 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.530 ppm Count: 86 Average Difference: 0.941 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 2.083 ppm Count: 69 Average Difference: 1.550 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 92 Average Difference: -0.202 +/- 0.465 ppm