For BMRB entry 19627: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.556 -0.036 RESID 2 (D): CA 55.206 55.206 55.242 -0.036 RESID 2 (D): CB 41.225 41.225 40.520 0.704 RESID 3 (E): N 119.869 119.869 118.386 1.483 RESID 3 (E): HA 4.199 4.199 3.970 0.229 RESID 3 (E): CA 57.029 57.029 57.690 -0.660 RESID 3 (E): CB 29.820 29.820 27.547 2.272 RESID 4 (D): N 119.650 119.650 118.679 0.971 RESID 4 (D): HA 4.440 4.440 4.826 -0.386 RESID 4 (D): CA 55.118 55.118 54.324 0.794 RESID 4 (D): CB 41.245 41.245 41.815 -0.570 RESID 5 (D): N 119.339 119.339 118.647 0.692 RESID 5 (D): HA 4.630 4.630 4.801 -0.171 RESID 5 (D): CA 53.761 53.761 53.468 0.293 RESID 5 (D): CB 40.866 40.866 40.963 -0.097 RESID 6 (K): N 121.265 121.265 119.504 1.761 RESID 6 (K): HA 4.217 4.217 4.550 -0.333 RESID 6 (K): CA 56.109 56.109 54.797 1.312 RESID 6 (K): CB 33.916 33.916 36.250 -2.334 RESID 7 (V): N 122.743 122.743 122.759 -0.016 RESID 7 (V): HA 4.051 4.051 4.011 0.040 RESID 7 (V): CA 62.504 62.504 62.956 -0.452 RESID 7 (V): CB 33.738 33.738 30.996 2.742 RESID 8 (E): N 129.254 129.254 126.749 2.505 RESID 8 (E): HA 4.604 4.604 4.390 0.214 RESID 8 (E): CA 54.083 54.083 56.319 -2.236 RESID 8 (E): CB 30.047 30.047 30.510 -0.463 RESID 9 (I): N 123.662 123.662 124.719 -1.057 RESID 9 (I): HA 3.819 3.819 4.099 -0.280 RESID 9 (I): CA 63.426 63.426 64.960 -1.534 RESID 9 (I): CB 34.840 34.840 36.399 -1.559 RESID 10 (P): HA 4.338 4.338 4.350 -0.012 RESID 10 (P): CA 65.786 65.786 65.139 0.647 RESID 10 (P): CB 31.859 31.859 31.338 0.521 RESID 11 (Q): N 112.602 112.602 117.634 -5.032 RESID 11 (Q): HA 4.222 4.222 4.305 -0.083 RESID 11 (Q): C 176.461 176.461 177.855 -1.394 RESID 11 (Q): CA 55.805 55.805 57.898 -2.093 RESID 11 (Q): CB 27.861 27.861 27.982 -0.121 RESID 12 (L): N 119.555 119.555 121.680 -2.125 RESID 12 (L): HA 3.908 3.908 4.243 -0.335 RESID 12 (L): CA 58.115 58.115 57.530 0.585 RESID 12 (L): CB 43.303 43.303 42.333 0.970 RESID 13 (V): N 112.720 112.720 116.095 -3.375 RESID 13 (V): HA 3.752 3.752 4.236 -0.484 RESID 13 (V): CA 64.717 64.717 62.439 2.278 RESID 13 (V): CB 32.029 32.029 31.460 0.569 RESID 14 (G): N 116.042 116.042 108.382 7.660 RESID 14 (G): CA 43.751 43.751 44.429 -0.678 RESID 15 (K): N 120.788 120.788 118.957 1.831 RESID 15 (K): HA 5.185 5.185 4.543 0.642 RESID 15 (K): CA 55.797 55.797 56.941 -1.144 RESID 15 (K): CB 35.159 35.159 33.721 1.438 RESID 16 (W): N 123.983 123.983 121.908 2.075 RESID 16 (W): HA 4.915 4.915 4.936 -0.021 RESID 16 (W): CA 55.800 55.800 56.444 -0.644 RESID 16 (W): CB 34.179 34.179 31.809 2.370 RESID 17 (I): N 122.229 122.229 124.030 -1.801 RESID 17 (I): HA 4.892 4.892 4.695 0.197 RESID 17 (I): CA 58.782 58.782 60.587 -1.805 RESID 17 (I): CB 40.584 40.584 40.015 0.569 RESID 18 (V): N 126.326 126.326 128.358 -2.032 RESID 18 (V): HA 3.841 3.841 3.961 -0.120 RESID 18 (V): CA 64.643 64.643 64.407 0.236 RESID 18 (V): CB 31.568 31.568 31.491 0.077 RESID 19 (K): N 129.061 129.061 121.943 7.118 RESID 19 (K): HA 4.456 4.456 4.236 0.220 RESID 19 (K): CA 54.524 54.524 56.735 -2.211 RESID 19 (K): CB 33.173 33.173 30.912 2.261 RESID 20 (E): N 118.305 118.305 119.467 -1.162 RESID 20 (E): HA 4.390 4.390 4.565 -0.175 RESID 20 (E): CA 54.118 54.118 54.837 -0.719 RESID 20 (E): CB 33.513 33.513 32.361 1.152 RESID 21 (P): HA 4.607 4.607 4.457 0.150 RESID 21 (P): CA 62.630 62.630 62.828 -0.198 RESID 21 (P): CB 34.790 34.790 32.473 2.317 RESID 22 (V): N 119.998 119.998 119.248 0.750 RESID 22 (V): HA 4.017 4.017 4.286 -0.269 RESID 22 (V): CA 62.374 62.374 60.515 1.859 RESID 22 (V): CB 32.937 32.937 33.630 -0.693 RESID 23 (L): N 128.343 128.343 128.193 0.150 RESID 23 (L): HA 4.447 4.447 4.510 -0.063 RESID 23 (L): CA 54.190 54.190 54.710 -0.520 RESID 23 (L): CB 42.828 42.828 42.654 0.174 RESID 24 (Q): N 117.971 117.971 119.692 -1.721 RESID 24 (Q): HA 4.260 4.260 4.247 0.013 RESID 24 (Q): CA 55.598 55.598 56.334 -0.736 RESID 24 (Q): CB 30.104 30.104 29.097 1.007 RESID 25 (D): N 117.501 117.501 118.359 -0.858 RESID 25 (D): HA 4.206 4.206 4.294 -0.088 RESID 25 (D): CA 55.769 55.769 55.241 0.528 RESID 25 (D): CB 39.962 39.962 39.978 -0.016 RESID 26 (D): N 112.782 112.782 113.311 -0.529 RESID 26 (D): HA 4.335 4.335 4.263 0.072 RESID 26 (D): CA 55.159 55.159 55.464 -0.305 RESID 26 (D): CB 39.737 39.737 39.436 0.301 RESID 27 (F): N 118.623 118.623 118.898 -0.275 RESID 27 (F): HA 4.427 4.427 4.697 -0.270 RESID 27 (F): CA 58.011 58.011 57.671 0.340 RESID 27 (F): CB 40.533 40.533 38.934 1.599 RESID 28 (V): N 119.117 119.117 120.792 -1.675 RESID 28 (V): HA 4.500 4.500 4.701 -0.201 RESID 28 (V): CA 60.900 60.900 60.245 0.655 RESID 28 (V): CB 36.175 36.175 34.973 1.202 RESID 29 (T): N 124.304 124.304 118.967 5.337 RESID 29 (T): HA 5.212 5.212 5.001 0.211 RESID 29 (T): CA 62.051 62.051 62.099 -0.049 RESID 29 (T): CB 70.541 70.541 72.298 -1.757 RESID 30 (C): N 123.969 123.969 124.387 -0.418 RESID 30 (C): HA 5.581 5.581 5.459 0.122 RESID 30 (C): CA 56.066 56.066 56.684 -0.618 RESID 30 (C): CB 31.010 31.010 29.058 1.952 RESID 31 (Y): N 125.131 125.131 129.091 -3.960 RESID 31 (Y): HA 5.165 5.165 4.999 0.166 RESID 31 (Y): CA 57.270 57.270 57.988 -0.718 RESID 31 (Y): CB 43.631 43.631 39.882 3.749 RESID 32 (T): N 118.682 118.682 119.494 -0.812 RESID 32 (T): HA 5.122 5.122 4.875 0.247 RESID 32 (T): CA 61.828 61.828 61.240 0.588 RESID 32 (T): CB 70.848 70.848 69.742 1.106 RESID 33 (F): N 123.161 123.161 126.367 -3.206 RESID 33 (F): HA 4.844 4.844 4.649 0.195 RESID 33 (F): CA 57.983 57.983 58.341 -0.358 RESID 33 (F): CB 40.905 40.905 39.819 1.086 RESID 34 (N): N 119.699 119.699 117.961 1.738 RESID 34 (N): HA 5.355 5.355 5.121 0.234 RESID 34 (N): CA 52.483 52.483 52.014 0.469 RESID 34 (N): CB 41.443 41.443 42.009 -0.566 RESID 35 (A): N 128.044 128.044 123.565 4.479 RESID 35 (A): HA 4.167 4.167 4.290 -0.123 RESID 35 (A): CA 54.814 54.814 54.596 0.218 RESID 35 (A): CB 18.405 18.405 19.091 -0.686 RESID 36 (D): N 116.944 116.944 114.701 2.243 RESID 36 (D): HA 4.437 4.437 4.826 -0.389 RESID 36 (D): CA 53.395 53.395 54.499 -1.104 RESID 36 (D): CB 39.512 39.512 40.158 -0.646 RESID 37 (K): N 108.202 108.202 119.348 -11.146 RESID 37 (K): HA 3.264 3.264 4.426 -1.162 RESID 37 (K): CA 59.074 59.074 57.026 2.047 RESID 37 (K): CB 27.597 27.597 34.128 -6.531 RESID 38 (T): N 107.877 107.877 109.517 -1.640 RESID 38 (T): HA 5.403 5.403 5.224 0.179 RESID 38 (T): CA 61.011 61.011 60.908 0.103 RESID 38 (T): CB 72.829 72.829 71.653 1.176 RESID 39 (Y): N 117.837 117.837 116.500 1.337 RESID 39 (Y): HA 5.714 5.714 5.509 0.205 RESID 39 (Y): CA 55.742 55.742 55.994 -0.252 RESID 39 (Y): CB 43.579 43.579 42.352 1.227 RESID 40 (E): N 118.677 118.677 119.476 -0.799 RESID 40 (E): HA 5.253 5.253 5.136 0.117 RESID 40 (E): CA 54.059 54.059 54.681 -0.622 RESID 40 (E): CB 34.955 34.955 34.341 0.614 RESID 41 (V): N 121.838 121.838 120.783 1.055 RESID 41 (V): HA 5.159 5.159 4.574 0.585 RESID 41 (V): CA 59.540 59.540 59.432 0.108 RESID 41 (V): CB 35.324 35.324 36.268 -0.944 RESID 42 (Y): N 126.740 126.740 123.212 3.528 RESID 42 (Y): HA 4.815 4.815 4.805 0.010 RESID 42 (Y): CA 56.841 56.841 57.769 -0.928 RESID 42 (Y): CB 42.293 42.293 41.163 1.130 RESID 43 (T): N 122.111 122.111 122.903 -0.792 RESID 43 (T): HA 5.126 5.126 4.562 0.564 RESID 43 (T): CA 60.915 60.915 61.021 -0.106 RESID 43 (T): CB 70.667 70.667 71.244 -0.577 RESID 44 (G): N 112.123 112.123 111.869 0.254 RESID 44 (G): CA 45.038 45.038 44.630 0.408 RESID 45 (S): N 118.181 118.181 116.889 1.292 RESID 45 (S): HA 4.736 4.736 4.521 0.215 RESID 45 (S): CA 55.721 55.721 58.316 -2.595 RESID 45 (S): CB 64.234 64.234 62.123 2.111 RESID 46 (P): HA 4.278 4.278 4.574 -0.296 RESID 46 (P): CA 64.903 64.903 64.462 0.441 RESID 46 (P): CB 32.100 32.100 32.581 -0.482 RESID 47 (L): N 115.053 115.053 116.658 -1.605 RESID 47 (L): HA 4.276 4.276 4.493 -0.217 RESID 47 (L): CA 54.820 54.820 55.379 -0.559 RESID 47 (L): CB 42.497 42.497 43.413 -0.916 RESID 48 (S): N 114.930 114.930 113.394 1.536 RESID 48 (S): HA 4.418 4.418 4.685 -0.267 RESID 48 (S): CA 57.896 57.896 57.807 0.089 RESID 48 (S): CB 64.328 64.328 65.239 -0.911 RESID 49 (N): N 121.801 121.801 117.061 4.740 RESID 49 (N): HA 4.683 4.683 4.710 -0.027 RESID 49 (N): CA 53.247 53.247 53.300 -0.052 RESID 49 (N): CB 39.147 39.147 38.992 0.155 RESID 50 (G): N 108.685 108.685 110.090 -1.405 RESID 50 (G): CA 45.049 45.049 45.384 -0.335 RESID 51 (V): N 121.162 121.162 122.969 -1.807 RESID 51 (V): HA 4.394 4.394 4.399 -0.005 RESID 51 (V): CA 59.658 59.658 60.052 -0.394 RESID 51 (V): CB 33.484 33.484 32.297 1.187 RESID 52 (P): HA 4.661 4.661 4.656 0.005 RESID 52 (P): CA 62.893 62.893 62.449 0.444 RESID 52 (P): CB 32.896 32.896 32.780 0.116 RESID 53 (F): N 123.537 123.537 120.335 3.202 RESID 53 (F): HA 4.578 4.578 4.659 -0.081 RESID 53 (F): CA 57.762 57.762 56.621 1.141 RESID 53 (F): CB 40.652 40.652 42.185 -1.534 RESID 54 (R): N 124.570 124.570 122.236 2.334 RESID 54 (R): HA 4.894 4.894 4.785 0.109 RESID 54 (R): CA 54.601 54.601 53.871 0.730 RESID 54 (R): CB 33.401 33.401 33.964 -0.563 RESID 55 (G): N 107.998 107.998 107.703 0.295 RESID 55 (G): CA 45.542 45.542 45.110 0.432 RESID 56 (T): N 114.021 114.021 112.744 1.277 RESID 56 (T): HA 5.777 5.777 5.106 0.671 RESID 56 (T): CA 60.409 60.409 59.971 0.438 RESID 56 (T): CB 72.641 72.641 71.749 0.892 RESID 57 (Y): N 115.684 115.684 117.303 -1.619 RESID 57 (Y): HA 6.256 6.256 5.257 0.999 RESID 57 (Y): CA 55.645 55.645 55.530 0.115 RESID 57 (Y): CB 43.352 43.352 41.394 1.958 RESID 58 (I): N 118.048 118.048 120.480 -2.432 RESID 58 (I): HA 4.355 4.355 4.540 -0.185 RESID 58 (I): CA 60.009 60.009 60.461 -0.452 RESID 58 (I): CB 42.925 42.925 41.494 1.431 RESID 59 (I): N 124.887 124.887 124.311 0.576 RESID 59 (I): HA 5.004 5.004 4.982 0.022 RESID 59 (I): CA 58.275 58.275 59.620 -1.345 RESID 59 (I): CB 40.709 40.709 41.944 -1.235 RESID 60 (S): N 122.768 122.768 117.107 5.661 RESID 60 (S): HA 4.835 4.835 4.837 -0.002 RESID 60 (S): CA 55.735 55.735 56.576 -0.841 RESID 60 (S): CB 63.250 63.250 65.103 -1.853 RESID 61 (L): N 129.303 129.303 123.921 5.382 RESID 61 (L): HA 3.846 3.846 4.224 -0.378 RESID 61 (L): CA 58.659 58.659 56.931 1.728 RESID 61 (L): CB 41.962 41.962 41.812 0.150 RESID 62 (D): N 118.454 118.454 121.246 -2.792 RESID 62 (D): HA 4.303 4.303 4.326 -0.023 RESID 62 (D): CA 57.114 57.114 56.795 0.319 RESID 62 (D): CB 40.178 40.178 40.420 -0.242 RESID 63 (E): N 115.083 115.083 116.488 -1.405 RESID 63 (E): HA 4.231 4.231 4.385 -0.154 RESID 63 (E): CA 55.915 55.915 55.331 0.584 RESID 63 (E): CB 31.398 31.398 29.050 2.348 RESID 64 (K): N 117.578 117.578 119.364 -1.786 RESID 65 (L): N 119.527 119.527 120.997 -1.470 RESID 65 (L): HA 5.150 5.150 4.689 0.461 RESID 65 (L): CA 53.355 53.355 53.248 0.107 RESID 65 (L): CB 47.627 47.627 46.303 1.324 RESID 66 (I): N 123.527 123.527 123.436 0.091 RESID 66 (I): HA 5.003 5.003 4.664 0.339 RESID 66 (I): CA 58.348 58.348 60.324 -1.976 RESID 66 (I): CB 42.093 42.093 41.296 0.797 RESID 67 (K): N 125.168 125.168 127.964 -2.796 RESID 67 (K): HA 4.407 4.407 4.681 -0.274 RESID 67 (K): CA 55.282 55.282 54.842 0.440 RESID 67 (K): CB 36.248 36.248 35.658 0.590 RESID 68 (L): N 123.218 123.218 124.727 -1.509 RESID 68 (L): HA 4.798 4.798 4.627 0.171 RESID 68 (L): CA 54.830 54.830 54.614 0.216 RESID 68 (L): CB 40.826 40.826 43.526 -2.700 RESID 69 (Y): N 119.751 119.751 120.606 -0.855 RESID 69 (Y): HA 5.424 5.424 4.760 0.664 RESID 69 (Y): CA 57.166 57.166 57.923 -0.757 RESID 69 (Y): CB 42.319 42.319 42.298 0.021 RESID 70 (D): N 120.335 120.335 122.903 -2.568 RESID 70 (D): HA 5.042 5.042 5.095 -0.053 RESID 70 (D): CA 52.428 52.428 54.743 -2.315 RESID 70 (D): CB 42.210 42.210 42.253 -0.043 RESID 71 (K): N 117.975 117.975 120.527 -2.552 RESID 71 (K): HA 4.205 4.205 4.113 0.092 RESID 71 (K): CA 58.189 58.189 58.612 -0.423 RESID 71 (K): CB 32.224 32.224 31.329 0.895 RESID 72 (E): N 119.779 119.779 118.359 1.420 RESID 72 (E): HA 4.276 4.276 4.420 -0.144 RESID 72 (E): CA 55.823 55.823 55.271 0.552 RESID 72 (E): CB 29.639 29.639 29.008 0.631 RESID 73 (E): N 112.572 112.572 118.587 -6.015 RESID 73 (E): HA 3.606 3.606 4.262 -0.656 RESID 73 (E): CA 58.091 58.091 57.671 0.420 RESID 73 (E): CB 26.900 26.900 28.260 -1.360 RESID 74 (H): N 118.561 118.561 112.955 5.606 RESID 74 (H): HA 4.872 4.872 4.770 0.102 RESID 74 (H): CA 54.491 54.491 53.937 0.554 RESID 74 (H): CB 28.650 28.650 29.531 -0.881 RESID 75 (C): N 126.459 126.459 115.842 10.617 RESID 75 (C): HA 4.050 4.050 3.497 0.553 RESID 75 (C): CA 58.539 58.539 59.390 -0.851 RESID 75 (C): CB 26.305 26.305 27.390 -1.085 RESID 76 (T): N 123.868 123.868 114.437 9.431 RESID 76 (T): HA 4.115 4.115 4.400 -0.285 RESID 76 (T): CA 62.701 62.701 62.299 0.402 RESID 76 (T): CB 68.451 68.451 70.317 -1.866 RESID 77 (E): N 120.185 120.185 120.129 0.056 RESID 77 (E): HA 4.175 4.175 4.625 -0.450 RESID 77 (E): CA 54.697 54.697 54.850 -0.153 RESID 77 (E): CB 34.100 34.100 33.327 0.773 RESID 78 (Q): N 118.401 118.401 118.946 -0.545 RESID 78 (Q): HA 4.697 4.697 4.797 -0.100 RESID 78 (Q): CA 53.933 53.933 54.048 -0.115 RESID 78 (Q): CB 31.842 31.842 31.680 0.162 RESID 79 (Y): N 116.069 116.069 116.537 -0.468 RESID 79 (Y): HA 4.850 4.850 5.059 -0.209 RESID 79 (Y): CA 55.999 55.999 54.726 1.273 RESID 79 (Y): CB 41.813 41.813 40.164 1.649 RESID 80 (H): N 119.747 119.747 119.189 0.558 RESID 80 (H): HA 5.173 5.173 4.672 0.501 RESID 80 (H): CA 55.121 55.121 55.540 -0.419 RESID 80 (H): CB 29.720 29.720 31.587 -1.867 RESID 81 (I): N 126.268 126.268 125.282 0.986 RESID 81 (I): HA 4.220 4.220 3.781 0.439 RESID 81 (I): CA 61.739 61.739 62.186 -0.447 RESID 81 (I): CB 38.354 38.354 36.459 1.895 RESID 82 (L): N 127.552 127.552 128.677 -1.125 RESID 82 (L): HA 4.094 4.094 4.158 -0.064 RESID 82 (L): CA 55.392 55.392 57.677 -2.285 RESID 82 (L): CB 43.115 43.115 42.578 0.537 RESID 83 (K): N 115.809 115.809 114.955 0.854 RESID 83 (K): HA 4.200 4.200 4.582 -0.382 RESID 83 (K): CA 55.693 55.693 55.095 0.598 RESID 83 (K): CB 36.922 36.922 36.004 0.918 RESID 84 (L): N 129.953 129.953 122.377 7.576 RESID 84 (L): HA 4.834 4.834 5.320 -0.486 RESID 84 (L): CA 53.614 53.614 53.520 0.094 RESID 84 (L): CB 43.767 43.767 46.273 -2.506 RESID 85 (T): N 119.648 119.648 111.953 7.695 RESID 85 (T): HA 4.897 4.897 4.953 -0.056 RESID 85 (T): CA 58.717 58.717 59.752 -1.035 RESID 85 (T): CB 72.356 72.356 71.583 0.773 RESID 86 (S): N 108.790 108.790 116.782 -7.992 RESID 86 (S): HA 4.165 4.165 4.231 -0.066 RESID 86 (S): CA 60.370 60.370 61.629 -1.259 RESID 86 (S): CB 63.258 63.258 62.909 0.349 RESID 87 (K): N 116.161 116.161 112.889 3.272 RESID 87 (K): HA 4.514 4.514 4.413 0.101 RESID 87 (K): CA 56.479 56.479 55.571 0.908 RESID 87 (K): CB 36.364 36.364 33.443 2.921 RESID 88 (E): N 119.485 119.485 120.671 -1.186 RESID 88 (E): HA 5.463 5.463 5.018 0.445 RESID 88 (E): CA 55.595 55.595 55.746 -0.151 RESID 88 (E): CB 35.601 35.601 33.988 1.613 RESID 89 (M): N 122.595 122.595 126.142 -3.547 RESID 89 (M): HA 4.940 4.940 5.024 -0.084 RESID 89 (M): CA 53.785 53.785 54.576 -0.791 RESID 89 (M): CB 36.210 36.210 36.323 -0.113 RESID 90 (K): N 124.449 124.449 127.081 -2.632 RESID 90 (K): HA 4.795 4.795 4.799 -0.004 RESID 90 (K): CA 55.353 55.353 55.011 0.342 RESID 90 (K): CB 36.763 36.763 33.271 3.492 RESID 91 (W): N 125.457 125.457 126.753 -1.296 RESID 91 (W): HA 5.514 5.514 4.971 0.543 RESID 91 (W): CA 52.510 52.510 55.606 -3.096 RESID 91 (W): CB 34.752 34.752 29.503 5.249 RESID 92 (E): N 123.111 123.111 125.943 -2.832 RESID 92 (E): HA 4.875 4.875 4.337 0.538 RESID 92 (E): C 176.109 176.109 176.888 -0.779 RESID 92 (E): CA 53.610 53.610 56.192 -2.582 RESID 92 (E): CB 33.384 33.384 31.803 1.581 RESID 93 (N): N 126.757 126.757 126.214 0.543 RESID 93 (N): HA 4.403 4.403 4.414 -0.011 RESID 93 (N): CA 54.992 54.992 56.732 -1.740 RESID 93 (N): CB 37.603 37.603 38.358 -0.755 RESID 94 (A): N 130.509 130.509 120.788 9.721 RESID 94 (A): HA 4.205 4.205 4.068 0.137 RESID 94 (A): CA 52.062 52.062 53.971 -1.909 RESID 94 (A): CB 19.010 19.010 16.963 2.047 RESID 95 (S): N 114.601 114.601 115.625 -1.024 RESID 95 (S): HA 4.545 4.545 4.767 -0.222 RESID 95 (S): CA 54.544 54.544 54.847 -0.303 RESID 95 (S): CB 63.081 63.081 63.801 -0.720 RESID 96 (P): HA 4.304 4.304 4.434 -0.130 RESID 96 (P): CA 64.589 64.589 64.032 0.557 RESID 96 (P): CB 32.258 32.258 31.989 0.269 RESID 97 (K): N 118.117 118.117 118.543 -0.426 RESID 97 (K): HA 4.148 4.148 4.209 -0.061 RESID 97 (K): CA 57.447 57.447 58.391 -0.944 RESID 97 (K): CB 31.991 31.991 31.852 0.139 RESID 98 (D): N 119.820 119.820 117.641 2.179 RESID 98 (D): HA 4.325 4.325 4.574 -0.249 RESID 98 (D): CA 54.598 54.598 54.796 -0.198 RESID 98 (D): CB 40.782 40.782 41.550 -0.768 RESID 99 (G): N 107.593 107.593 105.905 1.688 RESID 99 (G): CA 45.636 45.636 44.832 0.804 RESID 100 (N): N 119.859 119.859 119.209 0.650 RESID 100 (N): HA 4.720 4.720 4.727 -0.007 RESID 100 (N): C 175.832 175.832 174.541 1.291 RESID 100 (N): CA 53.853 53.853 53.672 0.181 RESID 100 (N): CB 38.772 38.772 39.502 -0.730 RESID 101 (S): N 117.380 117.380 115.555 1.825 RESID 101 (S): HA 4.533 4.533 4.629 -0.096 RESID 101 (S): C 175.075 175.075 172.666 2.409 RESID 101 (S): CA 57.658 57.658 57.772 -0.113 RESID 101 (S): CB 64.927 64.927 65.525 -0.598 RESID 102 (D): N 123.193 123.193 127.445 -4.252 RESID 102 (D): HA 4.606 4.606 5.260 -0.654 RESID 102 (D): C 177.297 177.297 175.977 1.320 RESID 102 (D): CA 55.558 55.558 52.843 2.715 RESID 102 (D): CB 40.668 40.668 40.994 -0.326 RESID 103 (K): N 117.188 117.188 123.110 -5.922 RESID 103 (K): HA 5.397 5.397 4.969 0.428 RESID 103 (K): CA 55.561 55.561 54.574 0.987 RESID 103 (K): CB 39.951 39.951 34.535 5.416 RESID 104 (R): N 122.088 122.088 117.755 4.333 RESID 104 (R): HA 4.808 4.808 4.645 0.163 RESID 104 (R): C 174.517 174.517 175.526 -1.009 RESID 104 (R): CA 55.684 55.684 55.058 0.626 RESID 104 (R): CB 33.949 33.949 31.134 2.815 RESID 105 (L): N 126.226 126.226 125.864 0.362 RESID 105 (L): HA 5.489 5.489 4.508 0.981 RESID 105 (L): CA 55.142 55.142 55.864 -0.722 RESID 105 (L): CB 45.852 45.852 41.683 4.169 RESID 106 (E): N 120.408 120.408 125.123 -4.715 RESID 106 (E): HA 5.345 5.345 4.715 0.630 RESID 106 (E): CA 54.248 54.248 55.290 -1.042 RESID 106 (E): CB 34.552 34.552 30.618 3.934 RESID 107 (K): N 127.864 127.864 116.881 10.983 RESID 107 (K): HA 3.474 3.474 3.449 0.025 RESID 107 (K): CA 56.904 56.904 57.445 -0.541 RESID 107 (K): CB 32.373 32.373 32.001 0.372 RESID 108 (Y): N 127.870 127.870 121.506 6.364 RESID 108 (Y): HA 4.441 4.441 4.660 -0.219 RESID 108 (Y): CA 57.519 57.519 57.288 0.231 RESID 108 (Y): CB 40.123 40.123 38.788 1.335 RESID 109 (N): N 123.534 123.534 128.145 -4.611 RESID 109 (N): HA 4.576 4.576 4.546 0.030 RESID 109 (N): CA 53.020 53.020 52.960 0.060 RESID 109 (N): CB 40.596 40.596 37.922 2.674 N HA C CA CB H RESID 3 (E): 1.483 0.229 ----- -0.660 2.272 ----- RESID 4 (D): 0.971 -0.386 ----- 0.794 -0.570 ----- RESID 5 (D): 0.692 -0.171 ----- 0.293 -0.097 ----- RESID 6 (K): 1.761 -0.333 ----- 1.312 -2.334 ----- RESID 7 (V): -0.016 0.040 ----- -0.452 2.742 ----- RESID 8 (E): 2.505 0.214 ----- -2.236 -0.463 ----- RESID 9 (I): -1.057 -0.280 ----- -1.534 -1.559 ----- RESID 10 (P): ----- -0.012 ----- 0.647 0.521 ----- RESID 11 (Q): -5.032 -0.083 -1.394 -2.093 -0.121 ----- RESID 12 (L): -2.125 -0.335 ----- 0.585 0.970 ----- RESID 13 (V): -3.375 -0.484 ----- 2.278 0.569 ----- RESID 14 (G): 7.660 ----- ----- -0.678 ----- ----- RESID 15 (K): 1.831 0.642 ----- -1.144 1.438 ----- RESID 16 (W): 2.075 -0.021 ----- -0.644 2.370 ----- RESID 17 (I): -1.801 0.197 ----- -1.805 0.569 ----- RESID 18 (V): -2.032 -0.120 ----- 0.236 0.077 ----- RESID 19 (K): 7.118 0.220 ----- -2.211 2.261 ----- RESID 20 (E): -1.162 -0.175 ----- -0.719 1.152 ----- RESID 21 (P): ----- 0.150 ----- -0.198 2.317 ----- RESID 22 (V): 0.750 -0.269 ----- 1.859 -0.693 ----- RESID 23 (L): 0.150 -0.063 ----- -0.520 0.174 ----- RESID 24 (Q): -1.721 0.013 ----- -0.736 1.007 ----- RESID 25 (D): -0.858 -0.088 ----- 0.528 -0.016 ----- RESID 26 (D): -0.529 0.072 ----- -0.305 0.301 ----- RESID 27 (F): -0.275 -0.270 ----- 0.340 1.599 ----- RESID 28 (V): -1.675 -0.201 ----- 0.655 1.202 ----- RESID 29 (T): 5.337 0.211 ----- -0.049 -1.757 ----- RESID 30 (C): -0.418 0.122 ----- -0.618 1.952 ----- RESID 31 (Y): -3.960 0.166 ----- -0.718 3.749 ----- RESID 32 (T): -0.812 0.247 ----- 0.588 1.106 ----- RESID 33 (F): -3.206 0.195 ----- -0.358 1.086 ----- RESID 34 (N): 1.738 0.234 ----- 0.469 -0.566 ----- RESID 35 (A): 4.479 -0.123 ----- 0.218 -0.686 ----- RESID 36 (D): 2.243 -0.389 ----- -1.104 -0.646 ----- RESID 37 (K): -11.146 -1.162 ----- 2.047 -6.531 ----- RESID 38 (T): -1.640 0.179 ----- 0.103 1.176 ----- RESID 39 (Y): 1.337 0.205 ----- -0.252 1.227 ----- RESID 40 (E): -0.799 0.117 ----- -0.622 0.614 ----- RESID 41 (V): 1.055 0.585 ----- 0.108 -0.944 ----- RESID 42 (Y): 3.528 0.010 ----- -0.928 1.130 ----- RESID 43 (T): -0.792 0.564 ----- -0.106 -0.577 ----- RESID 44 (G): 0.254 ----- ----- 0.408 ----- ----- RESID 45 (S): 1.292 0.215 ----- -2.595 2.111 ----- RESID 46 (P): ----- -0.296 ----- 0.441 -0.482 ----- RESID 47 (L): -1.605 -0.217 ----- -0.559 -0.916 ----- RESID 48 (S): 1.536 -0.267 ----- 0.089 -0.911 ----- RESID 49 (N): 4.740 -0.027 ----- -0.052 0.155 ----- RESID 50 (G): -1.405 ----- ----- -0.335 ----- ----- RESID 51 (V): -1.807 -0.005 ----- -0.394 1.187 ----- RESID 52 (P): ----- 0.005 ----- 0.444 0.116 ----- RESID 53 (F): 3.202 -0.081 ----- 1.141 -1.534 ----- RESID 54 (R): 2.334 0.109 ----- 0.730 -0.563 ----- RESID 55 (G): 0.295 ----- ----- 0.432 ----- ----- RESID 56 (T): 1.277 0.671 ----- 0.438 0.892 ----- RESID 57 (Y): -1.619 0.999 ----- 0.115 1.958 ----- RESID 58 (I): -2.432 -0.185 ----- -0.452 1.431 ----- RESID 59 (I): 0.576 0.022 ----- -1.345 -1.235 ----- RESID 60 (S): 5.661 -0.002 ----- -0.841 -1.853 ----- RESID 61 (L): 5.382 -0.378 ----- 1.728 0.150 ----- RESID 62 (D): -2.792 -0.023 ----- 0.319 -0.242 ----- RESID 63 (E): -1.405 -0.154 ----- 0.584 2.348 ----- RESID 64 (K): -1.786 ----- ----- ----- ----- ----- RESID 65 (L): -1.470 0.461 ----- 0.107 1.324 ----- RESID 66 (I): 0.091 0.339 ----- -1.976 0.797 ----- RESID 67 (K): -2.796 -0.274 ----- 0.440 0.590 ----- RESID 68 (L): -1.509 0.171 ----- 0.216 -2.700 ----- RESID 69 (Y): -0.855 0.664 ----- -0.757 0.021 ----- RESID 70 (D): -2.568 -0.053 ----- -2.315 -0.043 ----- RESID 71 (K): -2.552 0.092 ----- -0.423 0.895 ----- RESID 72 (E): 1.420 -0.144 ----- 0.552 0.631 ----- RESID 73 (E): -6.015 -0.656 ----- 0.420 -1.360 ----- RESID 74 (H): 5.606 0.102 ----- 0.554 -0.881 ----- RESID 75 (C): 10.617 0.553 ----- -0.851 -1.085 ----- RESID 76 (T): 9.431 -0.285 ----- 0.402 -1.866 ----- RESID 77 (E): 0.056 -0.450 ----- -0.153 0.773 ----- RESID 78 (Q): -0.545 -0.100 ----- -0.115 0.162 ----- RESID 79 (Y): -0.468 -0.209 ----- 1.273 1.649 ----- RESID 80 (H): 0.558 0.501 ----- -0.419 -1.867 ----- RESID 81 (I): 0.986 0.439 ----- -0.447 1.895 ----- RESID 82 (L): -1.125 -0.064 ----- -2.285 0.537 ----- RESID 83 (K): 0.854 -0.382 ----- 0.598 0.918 ----- RESID 84 (L): 7.576 -0.486 ----- 0.094 -2.506 ----- RESID 85 (T): 7.695 -0.056 ----- -1.035 0.773 ----- RESID 86 (S): -7.992 -0.066 ----- -1.259 0.349 ----- RESID 87 (K): 3.272 0.101 ----- 0.908 2.921 ----- RESID 88 (E): -1.186 0.445 ----- -0.151 1.613 ----- RESID 89 (M): -3.547 -0.084 ----- -0.791 -0.113 ----- RESID 90 (K): -2.632 -0.004 ----- 0.342 3.492 ----- RESID 91 (W): -1.296 0.543 ----- -3.096 5.249 ----- RESID 92 (E): -2.832 0.538 -0.779 -2.582 1.581 ----- RESID 93 (N): 0.543 -0.011 ----- -1.740 -0.755 ----- RESID 94 (A): 9.721 0.137 ----- -1.909 2.047 ----- RESID 95 (S): -1.024 -0.222 ----- -0.303 -0.720 ----- RESID 96 (P): ----- -0.130 ----- 0.557 0.269 ----- RESID 97 (K): -0.426 -0.061 ----- -0.944 0.139 ----- RESID 98 (D): 2.179 -0.249 ----- -0.198 -0.768 ----- RESID 99 (G): 1.688 ----- ----- 0.804 ----- ----- RESID 100 (N): 0.650 -0.007 1.291 0.181 -0.730 ----- RESID 101 (S): 1.825 -0.096 2.409 -0.113 -0.598 ----- RESID 102 (D): -4.252 -0.654 1.320 2.715 -0.326 ----- RESID 103 (K): -5.922 0.428 ----- 0.987 5.416 ----- RESID 104 (R): 4.333 0.163 -1.009 0.626 2.815 ----- RESID 105 (L): 0.362 0.981 ----- -0.722 4.169 ----- RESID 106 (E): -4.715 0.630 ----- -1.042 3.934 ----- RESID 107 (K): 10.983 0.025 ----- -0.541 0.372 ----- RESID 108 (Y): 6.364 -0.219 ----- 0.231 1.335 ----- RESID 109 (N): -4.611 0.030 ----- 0.060 2.674 ----- DATA CS_STAT_INFO N RMS: 3.780 ppm Count: 102 Average Difference: -0.397 +/- 3.777 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 102 Average Difference: -0.023 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.459 ppm Count: 6 Average Difference: -0.306 +/- 1.563 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 107 Average Difference: 0.201 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 102 Average Difference: -0.513 +/- 1.721 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.468 0.052 RESID 2 (D): CA 55.206 55.206 55.512 -0.306 RESID 2 (D): CB 41.225 41.225 41.259 -0.034 RESID 3 (E): N 119.869 119.869 117.223 2.646 RESID 3 (E): HA 4.199 4.199 4.225 -0.026 RESID 3 (E): CA 57.029 57.029 57.157 -0.128 RESID 3 (E): CB 29.820 29.820 28.692 1.128 RESID 4 (D): N 119.650 119.650 118.679 0.971 RESID 4 (D): HA 4.440 4.440 4.872 -0.432 RESID 4 (D): CA 55.118 55.118 53.916 1.202 RESID 4 (D): CB 41.245 41.245 42.259 -1.014 RESID 5 (D): N 119.339 119.339 119.678 -0.339 RESID 5 (D): HA 4.630 4.630 4.794 -0.164 RESID 5 (D): CA 53.761 53.761 53.890 -0.129 RESID 5 (D): CB 40.866 40.866 40.977 -0.112 RESID 6 (K): N 121.265 121.265 119.297 1.968 RESID 6 (K): HA 4.217 4.217 4.581 -0.364 RESID 6 (K): CA 56.109 56.109 55.072 1.036 RESID 6 (K): CB 33.916 33.916 36.553 -2.637 RESID 7 (V): N 122.743 122.743 124.451 -1.708 RESID 7 (V): HA 4.051 4.051 4.060 -0.009 RESID 7 (V): CA 62.504 62.504 62.676 -0.172 RESID 7 (V): CB 33.738 33.738 31.530 2.208 RESID 8 (E): N 129.254 129.254 126.325 2.929 RESID 8 (E): HA 4.604 4.604 4.361 0.243 RESID 8 (E): CA 54.083 54.083 55.979 -1.896 RESID 8 (E): CB 30.047 30.047 30.889 -0.842 RESID 9 (I): N 123.662 123.662 122.265 1.397 RESID 9 (I): HA 3.819 3.819 4.238 -0.419 RESID 9 (I): CA 63.426 63.426 63.160 0.266 RESID 9 (I): CB 34.840 34.840 35.426 -0.586 RESID 10 (P): HA 4.338 4.338 4.406 -0.068 RESID 10 (P): CA 65.786 65.786 64.222 1.563 RESID 10 (P): CB 31.859 31.859 31.481 0.378 RESID 11 (Q): N 112.602 112.602 116.986 -4.384 RESID 11 (Q): HA 4.222 4.222 4.288 -0.066 RESID 11 (Q): C 176.461 176.461 178.383 -1.922 RESID 11 (Q): CA 55.805 55.805 56.944 -1.139 RESID 11 (Q): CB 27.861 27.861 28.353 -0.492 RESID 12 (L): N 119.555 119.555 122.551 -2.996 RESID 12 (L): HA 3.908 3.908 4.189 -0.281 RESID 12 (L): CA 58.115 58.115 58.057 0.058 RESID 12 (L): CB 43.303 43.303 42.047 1.256 RESID 13 (V): N 112.720 112.720 114.863 -2.143 RESID 13 (V): HA 3.752 3.752 4.105 -0.353 RESID 13 (V): CA 64.717 64.717 63.307 1.410 RESID 13 (V): CB 32.029 32.029 31.023 1.006 RESID 14 (G): N 116.042 116.042 108.214 7.828 RESID 14 (G): CA 43.751 43.751 44.462 -0.711 RESID 15 (K): N 120.788 120.788 118.050 2.738 RESID 15 (K): HA 5.185 5.185 4.604 0.581 RESID 15 (K): CA 55.797 55.797 55.176 0.621 RESID 15 (K): CB 35.159 35.159 34.173 0.986 RESID 16 (W): N 123.983 123.983 119.448 4.535 RESID 16 (W): HA 4.915 4.915 4.946 -0.031 RESID 16 (W): CA 55.800 55.800 56.774 -0.974 RESID 16 (W): CB 34.179 34.179 33.552 0.627 RESID 17 (I): N 122.229 122.229 121.589 0.640 RESID 17 (I): HA 4.892 4.892 4.581 0.311 RESID 17 (I): CA 58.782 58.782 59.593 -0.811 RESID 17 (I): CB 40.584 40.584 41.321 -0.737 RESID 18 (V): N 126.326 126.326 124.751 1.575 RESID 18 (V): HA 3.841 3.841 4.371 -0.530 RESID 18 (V): CA 64.643 64.643 62.318 2.325 RESID 18 (V): CB 31.568 31.568 31.558 0.010 RESID 19 (K): N 129.061 129.061 121.858 7.203 RESID 19 (K): HA 4.456 4.456 4.347 0.109 RESID 19 (K): CA 54.524 54.524 56.175 -1.651 RESID 19 (K): CB 33.173 33.173 31.362 1.811 RESID 20 (E): N 118.305 118.305 119.438 -1.133 RESID 20 (E): HA 4.390 4.390 4.589 -0.199 RESID 20 (E): CA 54.118 54.118 54.216 -0.098 RESID 20 (E): CB 33.513 33.513 31.865 1.648 RESID 21 (P): HA 4.607 4.607 4.388 0.219 RESID 21 (P): CA 62.630 62.630 62.628 0.002 RESID 21 (P): CB 34.790 34.790 32.534 2.256 RESID 22 (V): N 119.998 119.998 118.980 1.018 RESID 22 (V): HA 4.017 4.017 3.934 0.083 RESID 22 (V): CA 62.374 62.374 62.695 -0.321 RESID 22 (V): CB 32.937 32.937 32.129 0.808 RESID 23 (L): N 128.343 128.343 126.495 1.848 RESID 23 (L): HA 4.447 4.447 4.460 -0.013 RESID 23 (L): CA 54.190 54.190 54.377 -0.187 RESID 23 (L): CB 42.828 42.828 42.556 0.272 RESID 24 (Q): N 117.971 117.971 119.989 -2.018 RESID 24 (Q): HA 4.260 4.260 4.155 0.105 RESID 24 (Q): CA 55.598 55.598 56.374 -0.776 RESID 24 (Q): CB 30.104 30.104 29.151 0.953 RESID 25 (D): N 117.501 117.501 118.409 -0.908 RESID 25 (D): HA 4.206 4.206 4.212 -0.006 RESID 25 (D): CA 55.769 55.769 55.220 0.549 RESID 25 (D): CB 39.962 39.962 40.126 -0.164 RESID 26 (D): N 112.782 112.782 113.752 -0.970 RESID 26 (D): HA 4.335 4.335 4.287 0.048 RESID 26 (D): CA 55.159 55.159 55.673 -0.514 RESID 26 (D): CB 39.737 39.737 39.708 0.029 RESID 27 (F): N 118.623 118.623 118.303 0.320 RESID 27 (F): HA 4.427 4.427 4.301 0.126 RESID 27 (F): CA 58.011 58.011 57.496 0.515 RESID 27 (F): CB 40.533 40.533 39.438 1.095 RESID 28 (V): N 119.117 119.117 120.567 -1.450 RESID 28 (V): HA 4.500 4.500 4.311 0.189 RESID 28 (V): CA 60.900 60.900 61.010 -0.110 RESID 28 (V): CB 36.175 36.175 35.262 0.913 RESID 29 (T): N 124.304 124.304 120.904 3.400 RESID 29 (T): HA 5.212 5.212 4.999 0.213 RESID 29 (T): CA 62.051 62.051 61.093 0.958 RESID 29 (T): CB 70.541 70.541 71.523 -0.982 RESID 30 (C): N 123.969 123.969 121.020 2.949 RESID 30 (C): HA 5.581 5.581 5.545 0.036 RESID 30 (C): CA 56.066 56.066 55.784 0.282 RESID 30 (C): CB 31.010 31.010 31.904 -0.893 RESID 31 (Y): N 125.131 125.131 117.171 7.960 RESID 31 (Y): HA 5.165 5.165 5.227 -0.062 RESID 31 (Y): CA 57.270 57.270 56.694 0.576 RESID 31 (Y): CB 43.631 43.631 42.968 0.663 RESID 32 (T): N 118.682 118.682 118.746 -0.064 RESID 32 (T): HA 5.122 5.122 4.840 0.282 RESID 32 (T): CA 61.828 61.828 61.567 0.261 RESID 32 (T): CB 70.848 70.848 69.582 1.266 RESID 33 (F): N 123.161 123.161 126.004 -2.843 RESID 33 (F): HA 4.844 4.844 4.529 0.315 RESID 33 (F): CA 57.983 57.983 58.850 -0.867 RESID 33 (F): CB 40.905 40.905 39.452 1.453 RESID 34 (N): N 119.699 119.699 120.368 -0.669 RESID 34 (N): HA 5.355 5.355 4.947 0.408 RESID 34 (N): CA 52.483 52.483 52.023 0.460 RESID 34 (N): CB 41.443 41.443 41.357 0.086 RESID 35 (A): N 128.044 128.044 122.643 5.401 RESID 35 (A): HA 4.167 4.167 4.240 -0.073 RESID 35 (A): CA 54.814 54.814 54.483 0.331 RESID 35 (A): CB 18.405 18.405 19.024 -0.619 RESID 36 (D): N 116.944 116.944 114.355 2.589 RESID 36 (D): HA 4.437 4.437 4.865 -0.428 RESID 36 (D): CA 53.395 53.395 54.506 -1.111 RESID 36 (D): CB 39.512 39.512 41.029 -1.517 RESID 37 (K): N 108.202 108.202 119.923 -11.721 RESID 37 (K): HA 3.264 3.264 4.699 -1.435 RESID 37 (K): CA 59.074 59.074 57.826 1.248 RESID 37 (K): CB 27.597 27.597 34.367 -6.770 RESID 38 (T): N 107.877 107.877 111.159 -3.282 RESID 38 (T): HA 5.403 5.403 4.805 0.598 RESID 38 (T): CA 61.011 61.011 61.209 -0.198 RESID 38 (T): CB 72.829 72.829 69.887 2.942 RESID 39 (Y): N 117.837 117.837 118.403 -0.566 RESID 39 (Y): HA 5.714 5.714 5.112 0.602 RESID 39 (Y): CA 55.742 55.742 55.741 0.001 RESID 39 (Y): CB 43.579 43.579 41.644 1.935 RESID 40 (E): N 118.677 118.677 120.018 -1.341 RESID 40 (E): HA 5.253 5.253 4.910 0.343 RESID 40 (E): CA 54.059 54.059 54.551 -0.492 RESID 40 (E): CB 34.955 34.955 33.658 1.296 RESID 41 (V): N 121.838 121.838 121.585 0.253 RESID 41 (V): HA 5.159 5.159 4.944 0.215 RESID 41 (V): CA 59.540 59.540 59.632 -0.092 RESID 41 (V): CB 35.324 35.324 36.250 -0.926 RESID 42 (Y): N 126.740 126.740 122.089 4.651 RESID 42 (Y): HA 4.815 4.815 5.044 -0.229 RESID 42 (Y): CA 56.841 56.841 55.431 1.410 RESID 42 (Y): CB 42.293 42.293 40.314 1.979 RESID 43 (T): N 122.111 122.111 117.066 5.045 RESID 43 (T): HA 5.126 5.126 4.665 0.461 RESID 43 (T): CA 60.915 60.915 61.345 -0.430 RESID 43 (T): CB 70.667 70.667 70.793 -0.126 RESID 44 (G): N 112.123 112.123 115.916 -3.793 RESID 44 (G): CA 45.038 45.038 44.441 0.596 RESID 45 (S): N 118.181 118.181 119.953 -1.772 RESID 45 (S): HA 4.736 4.736 4.540 0.196 RESID 45 (S): CA 55.721 55.721 57.855 -2.135 RESID 45 (S): CB 64.234 64.234 65.443 -1.209 RESID 46 (P): HA 4.278 4.278 4.359 -0.081 RESID 46 (P): CA 64.903 64.903 64.155 0.748 RESID 46 (P): CB 32.100 32.100 32.217 -0.117 RESID 47 (L): N 115.053 115.053 118.496 -3.443 RESID 47 (L): HA 4.276 4.276 4.223 0.053 RESID 47 (L): CA 54.820 54.820 56.434 -1.614 RESID 47 (L): CB 42.497 42.497 42.244 0.253 RESID 48 (S): N 114.930 114.930 109.754 5.176 RESID 48 (S): HA 4.418 4.418 4.549 -0.131 RESID 48 (S): CA 57.896 57.896 57.456 0.440 RESID 48 (S): CB 64.328 64.328 64.522 -0.194 RESID 49 (N): N 121.801 121.801 120.863 0.938 RESID 49 (N): HA 4.683 4.683 4.854 -0.171 RESID 49 (N): CA 53.247 53.247 52.763 0.484 RESID 49 (N): CB 39.147 39.147 36.135 3.012 RESID 50 (G): N 108.685 108.685 110.464 -1.779 RESID 50 (G): CA 45.049 45.049 46.560 -1.511 RESID 51 (V): N 121.162 121.162 121.053 0.109 RESID 51 (V): HA 4.394 4.394 4.411 -0.017 RESID 51 (V): CA 59.658 59.658 59.904 -0.246 RESID 51 (V): CB 33.484 33.484 32.138 1.346 RESID 52 (P): HA 4.661 4.661 4.576 0.085 RESID 52 (P): CA 62.893 62.893 62.065 0.828 RESID 52 (P): CB 32.896 32.896 32.646 0.250 RESID 53 (F): N 123.537 123.537 121.073 2.464 RESID 53 (F): HA 4.578 4.578 4.478 0.100 RESID 53 (F): CA 57.762 57.762 57.786 -0.024 RESID 53 (F): CB 40.652 40.652 41.343 -0.691 RESID 54 (R): N 124.570 124.570 120.475 4.095 RESID 54 (R): HA 4.894 4.894 5.146 -0.252 RESID 54 (R): CA 54.601 54.601 53.595 1.006 RESID 54 (R): CB 33.401 33.401 33.753 -0.352 RESID 55 (G): N 107.998 107.998 108.418 -0.420 RESID 55 (G): CA 45.542 45.542 45.630 -0.088 RESID 56 (T): N 114.021 114.021 117.256 -3.235 RESID 56 (T): HA 5.777 5.777 5.113 0.664 RESID 56 (T): CA 60.409 60.409 60.923 -0.514 RESID 56 (T): CB 72.641 72.641 71.701 0.940 RESID 57 (Y): N 115.684 115.684 120.770 -5.086 RESID 57 (Y): HA 6.256 6.256 5.665 0.591 RESID 57 (Y): CA 55.645 55.645 55.250 0.395 RESID 57 (Y): CB 43.352 43.352 41.563 1.789 RESID 58 (I): N 118.048 118.048 120.497 -2.449 RESID 58 (I): HA 4.355 4.355 4.139 0.216 RESID 58 (I): CA 60.009 60.009 60.309 -0.300 RESID 58 (I): CB 42.925 42.925 42.263 0.662 RESID 59 (I): N 124.887 124.887 123.960 0.927 RESID 59 (I): HA 5.004 5.004 4.904 0.100 RESID 59 (I): CA 58.275 58.275 59.608 -1.333 RESID 59 (I): CB 40.709 40.709 41.962 -1.253 RESID 60 (S): N 122.768 122.768 122.244 0.524 RESID 60 (S): HA 4.835 4.835 4.571 0.264 RESID 60 (S): CA 55.735 55.735 58.371 -2.636 RESID 60 (S): CB 63.250 63.250 64.008 -0.758 RESID 61 (L): N 129.303 129.303 120.128 9.175 RESID 61 (L): HA 3.846 3.846 4.457 -0.611 RESID 61 (L): CA 58.659 58.659 55.144 3.515 RESID 61 (L): CB 41.962 41.962 42.094 -0.132 RESID 62 (D): N 118.454 118.454 120.128 -1.674 RESID 62 (D): HA 4.303 4.303 4.538 -0.235 RESID 62 (D): CA 57.114 57.114 56.114 1.000 RESID 62 (D): CB 40.178 40.178 41.356 -1.178 RESID 63 (E): N 115.083 115.083 118.196 -3.113 RESID 63 (E): HA 4.231 4.231 4.387 -0.156 RESID 63 (E): CA 55.915 55.915 56.313 -0.398 RESID 63 (E): CB 31.398 31.398 30.764 0.635 RESID 64 (K): N 117.578 117.578 120.363 -2.785 RESID 65 (L): N 119.527 119.527 123.554 -4.027 RESID 65 (L): HA 5.150 5.150 4.632 0.518 RESID 65 (L): CA 53.355 53.355 54.281 -0.925 RESID 65 (L): CB 47.627 47.627 45.533 2.094 RESID 66 (I): N 123.527 123.527 127.600 -4.073 RESID 66 (I): HA 5.003 5.003 4.872 0.131 RESID 66 (I): CA 58.348 58.348 59.731 -1.383 RESID 66 (I): CB 42.093 42.093 40.147 1.946 RESID 67 (K): N 125.168 125.168 127.070 -1.902 RESID 67 (K): HA 4.407 4.407 5.071 -0.664 RESID 67 (K): CA 55.282 55.282 54.317 0.965 RESID 67 (K): CB 36.248 36.248 36.637 -0.389 RESID 68 (L): N 123.218 123.218 120.345 2.873 RESID 68 (L): HA 4.798 4.798 5.182 -0.384 RESID 68 (L): CA 54.830 54.830 53.052 1.778 RESID 68 (L): CB 40.826 40.826 43.784 -2.958 RESID 69 (Y): N 119.751 119.751 120.430 -0.679 RESID 69 (Y): HA 5.424 5.424 4.836 0.588 RESID 69 (Y): CA 57.166 57.166 57.615 -0.450 RESID 69 (Y): CB 42.319 42.319 42.670 -0.352 RESID 70 (D): N 120.335 120.335 123.886 -3.551 RESID 70 (D): HA 5.042 5.042 5.428 -0.386 RESID 70 (D): CA 52.428 52.428 53.423 -0.995 RESID 70 (D): CB 42.210 42.210 42.932 -0.722 RESID 71 (K): N 117.975 117.975 118.747 -0.772 RESID 71 (K): HA 4.205 4.205 4.097 0.108 RESID 71 (K): CA 58.189 58.189 58.985 -0.796 RESID 71 (K): CB 32.224 32.224 31.744 0.480 RESID 72 (E): N 119.779 119.779 118.178 1.601 RESID 72 (E): HA 4.276 4.276 4.345 -0.069 RESID 72 (E): CA 55.823 55.823 55.311 0.512 RESID 72 (E): CB 29.639 29.639 28.981 0.658 RESID 73 (E): N 112.572 112.572 115.506 -2.934 RESID 73 (E): HA 3.606 3.606 4.325 -0.719 RESID 73 (E): CA 58.091 58.091 57.966 0.125 RESID 73 (E): CB 26.900 26.900 27.471 -0.571 RESID 74 (H): N 118.561 118.561 114.986 3.575 RESID 74 (H): HA 4.872 4.872 4.670 0.202 RESID 74 (H): CA 54.491 54.491 53.988 0.503 RESID 74 (H): CB 28.650 28.650 27.455 1.195 RESID 75 (C): N 126.459 126.459 116.521 9.938 RESID 75 (C): HA 4.050 4.050 3.136 0.914 RESID 75 (C): CA 58.539 58.539 59.508 -0.969 RESID 75 (C): CB 26.305 26.305 27.772 -1.467 RESID 76 (T): N 123.868 123.868 113.810 10.058 RESID 76 (T): HA 4.115 4.115 4.310 -0.195 RESID 76 (T): CA 62.701 62.701 62.441 0.260 RESID 76 (T): CB 68.451 68.451 69.570 -1.119 RESID 77 (E): N 120.185 120.185 121.090 -0.905 RESID 77 (E): HA 4.175 4.175 4.561 -0.386 RESID 77 (E): CA 54.697 54.697 55.438 -0.741 RESID 77 (E): CB 34.100 34.100 34.381 -0.281 RESID 78 (Q): N 118.401 118.401 120.125 -1.724 RESID 78 (Q): HA 4.697 4.697 4.981 -0.284 RESID 78 (Q): CA 53.933 53.933 54.841 -0.908 RESID 78 (Q): CB 31.842 31.842 29.814 2.028 RESID 79 (Y): N 116.069 116.069 121.901 -5.832 RESID 79 (Y): HA 4.850 4.850 5.021 -0.171 RESID 79 (Y): CA 55.999 55.999 56.453 -0.454 RESID 79 (Y): CB 41.813 41.813 40.931 0.882 RESID 80 (H): N 119.747 119.747 120.124 -0.377 RESID 80 (H): HA 5.173 5.173 4.607 0.566 RESID 80 (H): CA 55.121 55.121 55.400 -0.279 RESID 80 (H): CB 29.720 29.720 30.744 -1.024 RESID 81 (I): N 126.268 126.268 128.291 -2.023 RESID 81 (I): HA 4.220 4.220 3.419 0.801 RESID 81 (I): CA 61.739 61.739 61.641 0.098 RESID 81 (I): CB 38.354 38.354 35.655 2.699 RESID 82 (L): N 127.552 127.552 127.902 -0.350 RESID 82 (L): HA 4.094 4.094 4.116 -0.022 RESID 82 (L): CA 55.392 55.392 57.358 -1.966 RESID 82 (L): CB 43.115 43.115 42.424 0.691 RESID 83 (K): N 115.809 115.809 113.903 1.906 RESID 83 (K): HA 4.200 4.200 4.586 -0.386 RESID 83 (K): CA 55.693 55.693 55.246 0.447 RESID 83 (K): CB 36.922 36.922 36.868 0.054 RESID 84 (L): N 129.953 129.953 120.530 9.423 RESID 84 (L): HA 4.834 4.834 5.315 -0.481 RESID 84 (L): CA 53.614 53.614 53.754 -0.140 RESID 84 (L): CB 43.767 43.767 46.109 -2.342 RESID 85 (T): N 119.648 119.648 113.213 6.435 RESID 85 (T): HA 4.897 4.897 5.078 -0.181 RESID 85 (T): CA 58.717 58.717 60.002 -1.285 RESID 85 (T): CB 72.356 72.356 71.742 0.614 RESID 86 (S): N 108.790 108.790 115.476 -6.686 RESID 86 (S): HA 4.165 4.165 4.148 0.017 RESID 86 (S): CA 60.370 60.370 61.462 -1.092 RESID 86 (S): CB 63.258 63.258 63.406 -0.148 RESID 87 (K): N 116.161 116.161 115.680 0.481 RESID 87 (K): HA 4.514 4.514 4.377 0.137 RESID 87 (K): CA 56.479 56.479 56.000 0.479 RESID 87 (K): CB 36.364 36.364 35.072 1.292 RESID 88 (E): N 119.485 119.485 120.645 -1.160 RESID 88 (E): HA 5.463 5.463 4.732 0.731 RESID 88 (E): CA 55.595 55.595 55.948 -0.353 RESID 88 (E): CB 35.601 35.601 32.847 2.754 RESID 89 (M): N 122.595 122.595 123.529 -0.934 RESID 89 (M): HA 4.940 4.940 4.850 0.090 RESID 89 (M): CA 53.785 53.785 54.602 -0.817 RESID 89 (M): CB 36.210 36.210 36.019 0.191 RESID 90 (K): N 124.449 124.449 127.421 -2.972 RESID 90 (K): HA 4.795 4.795 4.798 -0.003 RESID 90 (K): CA 55.353 55.353 55.358 -0.005 RESID 90 (K): CB 36.763 36.763 32.845 3.918 RESID 91 (W): N 125.457 125.457 125.380 0.077 RESID 91 (W): HA 5.514 5.514 4.945 0.569 RESID 91 (W): CA 52.510 52.510 55.952 -3.442 RESID 91 (W): CB 34.752 34.752 29.844 4.908 RESID 92 (E): N 123.111 123.111 125.233 -2.122 RESID 92 (E): HA 4.875 4.875 4.352 0.523 RESID 92 (E): C 176.109 176.109 177.158 -1.049 RESID 92 (E): CA 53.610 53.610 55.909 -2.299 RESID 92 (E): CB 33.384 33.384 32.239 1.145 RESID 93 (N): N 126.757 126.757 121.093 5.664 RESID 93 (N): HA 4.403 4.403 4.516 -0.113 RESID 93 (N): CA 54.992 54.992 56.967 -1.975 RESID 93 (N): CB 37.603 37.603 38.359 -0.756 RESID 94 (A): N 130.509 130.509 118.582 11.927 RESID 94 (A): HA 4.205 4.205 3.900 0.305 RESID 94 (A): CA 52.062 52.062 53.866 -1.804 RESID 94 (A): CB 19.010 19.010 17.603 1.407 RESID 95 (S): N 114.601 114.601 114.727 -0.126 RESID 95 (S): HA 4.545 4.545 4.946 -0.401 RESID 95 (S): CA 54.544 54.544 54.313 0.230 RESID 95 (S): CB 63.081 63.081 63.580 -0.499 RESID 96 (P): HA 4.304 4.304 4.425 -0.121 RESID 96 (P): CA 64.589 64.589 64.232 0.357 RESID 96 (P): CB 32.258 32.258 32.044 0.214 RESID 97 (K): N 118.117 118.117 118.451 -0.334 RESID 97 (K): HA 4.148 4.148 4.075 0.073 RESID 97 (K): CA 57.447 57.447 58.511 -1.063 RESID 97 (K): CB 31.991 31.991 32.142 -0.151 RESID 98 (D): N 119.820 119.820 117.059 2.761 RESID 98 (D): HA 4.325 4.325 4.464 -0.139 RESID 98 (D): CA 54.598 54.598 55.293 -0.695 RESID 98 (D): CB 40.782 40.782 41.746 -0.964 RESID 99 (G): N 107.593 107.593 106.694 0.899 RESID 99 (G): CA 45.636 45.636 44.867 0.770 RESID 100 (N): N 119.859 119.859 118.908 0.951 RESID 100 (N): HA 4.720 4.720 4.788 -0.068 RESID 100 (N): C 175.832 175.832 174.790 1.042 RESID 100 (N): CA 53.853 53.853 52.039 1.814 RESID 100 (N): CB 38.772 38.772 39.930 -1.158 RESID 101 (S): N 117.380 117.380 114.410 2.970 RESID 101 (S): HA 4.533 4.533 4.742 -0.209 RESID 101 (S): C 175.075 175.075 173.944 1.131 RESID 101 (S): CA 57.658 57.658 57.380 0.278 RESID 101 (S): CB 64.927 64.927 65.814 -0.887 RESID 102 (D): N 123.193 123.193 124.813 -1.620 RESID 102 (D): HA 4.606 4.606 5.111 -0.505 RESID 102 (D): C 177.297 177.297 176.135 1.162 RESID 102 (D): CA 55.558 55.558 52.485 3.073 RESID 102 (D): CB 40.668 40.668 39.638 1.030 RESID 103 (K): N 117.188 117.188 118.879 -1.691 RESID 103 (K): HA 5.397 5.397 4.483 0.914 RESID 103 (K): CA 55.561 55.561 55.229 0.332 RESID 103 (K): CB 39.951 39.951 33.827 6.124 RESID 104 (R): N 122.088 122.088 119.044 3.044 RESID 104 (R): HA 4.808 4.808 4.867 -0.059 RESID 104 (R): C 174.517 174.517 175.307 -0.790 RESID 104 (R): CA 55.684 55.684 55.173 0.511 RESID 104 (R): CB 33.949 33.949 31.588 2.361 RESID 105 (L): N 126.226 126.226 125.825 0.401 RESID 105 (L): HA 5.489 5.489 4.576 0.913 RESID 105 (L): CA 55.142 55.142 55.003 0.139 RESID 105 (L): CB 45.852 45.852 42.417 3.435 RESID 106 (E): N 120.408 120.408 122.752 -2.344 RESID 106 (E): HA 5.345 5.345 4.671 0.674 RESID 106 (E): CA 54.248 54.248 55.467 -1.219 RESID 106 (E): CB 34.552 34.552 29.201 5.351 RESID 107 (K): N 127.864 127.864 116.334 11.530 RESID 107 (K): HA 3.474 3.474 3.488 -0.014 RESID 107 (K): CA 56.904 56.904 57.105 -0.201 RESID 107 (K): CB 32.373 32.373 31.978 0.395 RESID 108 (Y): N 127.870 127.870 122.078 5.792 RESID 108 (Y): HA 4.441 4.441 4.537 -0.096 RESID 108 (Y): CA 57.519 57.519 57.889 -0.370 RESID 108 (Y): CB 40.123 40.123 38.874 1.249 RESID 109 (N): N 123.534 123.534 127.739 -4.205 RESID 109 (N): HA 4.576 4.576 4.658 -0.082 RESID 109 (N): CA 53.020 53.020 53.650 -0.630 RESID 109 (N): CB 40.596 40.596 37.473 3.123 N HA C CA CB H RESID 3 (E): 2.646 -0.026 ----- -0.128 1.128 ----- RESID 4 (D): 0.971 -0.432 ----- 1.202 -1.014 ----- RESID 5 (D): -0.339 -0.164 ----- -0.129 -0.112 ----- RESID 6 (K): 1.968 -0.364 ----- 1.036 -2.637 ----- RESID 7 (V): -1.708 -0.009 ----- -0.172 2.208 ----- RESID 8 (E): 2.929 0.243 ----- -1.896 -0.842 ----- RESID 9 (I): 1.397 -0.419 ----- 0.266 -0.586 ----- RESID 10 (P): ----- -0.068 ----- 1.563 0.378 ----- RESID 11 (Q): -4.384 -0.066 -1.922 -1.139 -0.492 ----- RESID 12 (L): -2.996 -0.281 ----- 0.058 1.256 ----- RESID 13 (V): -2.143 -0.353 ----- 1.410 1.006 ----- RESID 14 (G): 7.828 ----- ----- -0.711 ----- ----- RESID 15 (K): 2.738 0.581 ----- 0.621 0.986 ----- RESID 16 (W): 4.535 -0.031 ----- -0.974 0.627 ----- RESID 17 (I): 0.640 0.311 ----- -0.811 -0.737 ----- RESID 18 (V): 1.575 -0.530 ----- 2.325 0.010 ----- RESID 19 (K): 7.203 0.109 ----- -1.651 1.811 ----- RESID 20 (E): -1.133 -0.199 ----- -0.098 1.648 ----- RESID 21 (P): ----- 0.219 ----- 0.002 2.256 ----- RESID 22 (V): 1.018 0.083 ----- -0.321 0.808 ----- RESID 23 (L): 1.848 -0.013 ----- -0.187 0.272 ----- RESID 24 (Q): -2.018 0.105 ----- -0.776 0.953 ----- RESID 25 (D): -0.908 -0.006 ----- 0.549 -0.164 ----- RESID 26 (D): -0.970 0.048 ----- -0.514 0.029 ----- RESID 27 (F): 0.320 0.126 ----- 0.515 1.095 ----- RESID 28 (V): -1.450 0.189 ----- -0.110 0.913 ----- RESID 29 (T): 3.400 0.213 ----- 0.958 -0.982 ----- RESID 30 (C): 2.949 0.036 ----- 0.282 -0.893 ----- RESID 31 (Y): 7.960 -0.062 ----- 0.576 0.663 ----- RESID 32 (T): -0.064 0.282 ----- 0.261 1.266 ----- RESID 33 (F): -2.843 0.315 ----- -0.867 1.453 ----- RESID 34 (N): -0.669 0.408 ----- 0.460 0.086 ----- RESID 35 (A): 5.401 -0.073 ----- 0.331 -0.619 ----- RESID 36 (D): 2.589 -0.428 ----- -1.111 -1.517 ----- RESID 37 (K): -11.721 -1.435 ----- 1.248 -6.770 ----- RESID 38 (T): -3.282 0.598 ----- -0.198 2.942 ----- RESID 39 (Y): -0.566 0.602 ----- 0.001 1.935 ----- RESID 40 (E): -1.341 0.343 ----- -0.492 1.296 ----- RESID 41 (V): 0.253 0.215 ----- -0.092 -0.926 ----- RESID 42 (Y): 4.651 -0.229 ----- 1.410 1.979 ----- RESID 43 (T): 5.045 0.461 ----- -0.430 -0.126 ----- RESID 44 (G): -3.793 ----- ----- 0.596 ----- ----- RESID 45 (S): -1.772 0.196 ----- -2.135 -1.209 ----- RESID 46 (P): ----- -0.081 ----- 0.748 -0.117 ----- RESID 47 (L): -3.443 0.053 ----- -1.614 0.253 ----- RESID 48 (S): 5.176 -0.131 ----- 0.440 -0.194 ----- RESID 49 (N): 0.938 -0.171 ----- 0.484 3.012 ----- RESID 50 (G): -1.779 ----- ----- -1.511 ----- ----- RESID 51 (V): 0.109 -0.017 ----- -0.246 1.346 ----- RESID 52 (P): ----- 0.085 ----- 0.828 0.250 ----- RESID 53 (F): 2.464 0.100 ----- -0.024 -0.691 ----- RESID 54 (R): 4.095 -0.252 ----- 1.006 -0.352 ----- RESID 55 (G): -0.420 ----- ----- -0.088 ----- ----- RESID 56 (T): -3.235 0.664 ----- -0.514 0.940 ----- RESID 57 (Y): -5.086 0.591 ----- 0.395 1.789 ----- RESID 58 (I): -2.449 0.216 ----- -0.300 0.662 ----- RESID 59 (I): 0.927 0.100 ----- -1.333 -1.253 ----- RESID 60 (S): 0.524 0.264 ----- -2.636 -0.758 ----- RESID 61 (L): 9.175 -0.611 ----- 3.515 -0.132 ----- RESID 62 (D): -1.674 -0.235 ----- 1.000 -1.178 ----- RESID 63 (E): -3.113 -0.156 ----- -0.398 0.635 ----- RESID 64 (K): -2.785 ----- ----- ----- ----- ----- RESID 65 (L): -4.027 0.518 ----- -0.925 2.094 ----- RESID 66 (I): -4.073 0.131 ----- -1.383 1.946 ----- RESID 67 (K): -1.902 -0.664 ----- 0.965 -0.389 ----- RESID 68 (L): 2.873 -0.384 ----- 1.778 -2.958 ----- RESID 69 (Y): -0.679 0.588 ----- -0.450 -0.352 ----- RESID 70 (D): -3.551 -0.386 ----- -0.995 -0.722 ----- RESID 71 (K): -0.772 0.108 ----- -0.796 0.480 ----- RESID 72 (E): 1.601 -0.069 ----- 0.512 0.658 ----- RESID 73 (E): -2.934 -0.719 ----- 0.125 -0.571 ----- RESID 74 (H): 3.575 0.202 ----- 0.503 1.195 ----- RESID 75 (C): 9.938 0.914 ----- -0.969 -1.467 ----- RESID 76 (T): 10.058 -0.195 ----- 0.260 -1.119 ----- RESID 77 (E): -0.905 -0.386 ----- -0.741 -0.281 ----- RESID 78 (Q): -1.724 -0.284 ----- -0.908 2.028 ----- RESID 79 (Y): -5.832 -0.171 ----- -0.454 0.882 ----- RESID 80 (H): -0.377 0.566 ----- -0.279 -1.024 ----- RESID 81 (I): -2.023 0.801 ----- 0.098 2.699 ----- RESID 82 (L): -0.350 -0.022 ----- -1.966 0.691 ----- RESID 83 (K): 1.906 -0.386 ----- 0.447 0.054 ----- RESID 84 (L): 9.423 -0.481 ----- -0.140 -2.342 ----- RESID 85 (T): 6.435 -0.181 ----- -1.285 0.614 ----- RESID 86 (S): -6.686 0.017 ----- -1.092 -0.148 ----- RESID 87 (K): 0.481 0.137 ----- 0.479 1.292 ----- RESID 88 (E): -1.160 0.731 ----- -0.353 2.754 ----- RESID 89 (M): -0.934 0.090 ----- -0.817 0.191 ----- RESID 90 (K): -2.972 -0.003 ----- -0.005 3.918 ----- RESID 91 (W): 0.077 0.569 ----- -3.442 4.908 ----- RESID 92 (E): -2.122 0.523 -1.049 -2.299 1.145 ----- RESID 93 (N): 5.664 -0.113 ----- -1.975 -0.756 ----- RESID 94 (A): 11.927 0.305 ----- -1.804 1.407 ----- RESID 95 (S): -0.126 -0.401 ----- 0.230 -0.499 ----- RESID 96 (P): ----- -0.121 ----- 0.357 0.214 ----- RESID 97 (K): -0.334 0.073 ----- -1.063 -0.151 ----- RESID 98 (D): 2.761 -0.139 ----- -0.695 -0.964 ----- RESID 99 (G): 0.899 ----- ----- 0.770 ----- ----- RESID 100 (N): 0.951 -0.068 1.042 1.814 -1.158 ----- RESID 101 (S): 2.970 -0.209 1.131 0.278 -0.887 ----- RESID 102 (D): -1.620 -0.505 1.162 3.073 1.030 ----- RESID 103 (K): -1.691 0.914 ----- 0.332 6.124 ----- RESID 104 (R): 3.044 -0.059 -0.790 0.511 2.361 ----- RESID 105 (L): 0.401 0.913 ----- 0.139 3.435 ----- RESID 106 (E): -2.344 0.674 ----- -1.219 5.351 ----- RESID 107 (K): 11.530 -0.014 ----- -0.201 0.395 ----- RESID 108 (Y): 5.792 -0.096 ----- -0.370 1.249 ----- RESID 109 (N): -4.205 -0.082 ----- -0.630 3.123 ----- DATA CS_STAT_INFO N RMS: 4.069 ppm Count: 102 Average Difference: -0.629 +/- 4.040 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 102 Average Difference: -0.035 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 6 Average Difference: 0.071 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 107 Average Difference: 0.135 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 102 Average Difference: -0.490 +/- 1.725 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.597 -0.077 RESID 2 (D): CA 55.206 55.206 55.547 -0.341 RESID 2 (D): CB 41.225 41.225 41.815 -0.590 RESID 3 (E): N 119.869 119.869 119.547 0.322 RESID 3 (E): HA 4.199 4.199 4.455 -0.256 RESID 3 (E): CA 57.029 57.029 57.011 0.018 RESID 3 (E): CB 29.820 29.820 30.605 -0.785 RESID 4 (D): N 119.650 119.650 123.717 -4.067 RESID 4 (D): HA 4.440 4.440 4.738 -0.298 RESID 4 (D): CA 55.118 55.118 54.485 0.633 RESID 4 (D): CB 41.245 41.245 41.282 -0.037 RESID 5 (D): N 119.339 119.339 118.774 0.565 RESID 5 (D): HA 4.630 4.630 4.703 -0.073 RESID 5 (D): CA 53.761 53.761 53.925 -0.164 RESID 5 (D): CB 40.866 40.866 41.711 -0.845 RESID 6 (K): N 121.265 121.265 119.351 1.914 RESID 6 (K): HA 4.217 4.217 4.472 -0.255 RESID 6 (K): CA 56.109 56.109 55.309 0.799 RESID 6 (K): CB 33.916 33.916 34.796 -0.880 RESID 7 (V): N 122.743 122.743 124.324 -1.581 RESID 7 (V): HA 4.051 4.051 4.150 -0.099 RESID 7 (V): CA 62.504 62.504 62.442 0.062 RESID 7 (V): CB 33.738 33.738 32.451 1.287 RESID 8 (E): N 129.254 129.254 128.387 0.867 RESID 8 (E): HA 4.604 4.604 4.643 -0.039 RESID 8 (E): CA 54.083 54.083 54.778 -0.695 RESID 8 (E): CB 30.047 30.047 29.508 0.539 RESID 9 (I): N 123.662 123.662 125.772 -2.110 RESID 9 (I): HA 3.819 3.819 3.819 -0.000 RESID 9 (I): CA 63.426 63.426 66.271 -2.845 RESID 9 (I): CB 34.840 34.840 35.604 -0.764 RESID 10 (P): HA 4.338 4.338 4.388 -0.050 RESID 10 (P): CA 65.786 65.786 63.839 1.947 RESID 10 (P): CB 31.859 31.859 30.791 1.068 RESID 11 (Q): N 112.602 112.602 118.430 -5.828 RESID 11 (Q): HA 4.222 4.222 4.267 -0.045 RESID 11 (Q): C 176.461 176.461 177.718 -1.257 RESID 11 (Q): CA 55.805 55.805 56.842 -1.037 RESID 11 (Q): CB 27.861 27.861 28.771 -0.910 RESID 12 (L): N 119.555 119.555 122.048 -2.493 RESID 12 (L): HA 3.908 3.908 4.230 -0.322 RESID 12 (L): CA 58.115 58.115 57.706 0.409 RESID 12 (L): CB 43.303 43.303 41.945 1.358 RESID 13 (V): N 112.720 112.720 116.085 -3.365 RESID 13 (V): HA 3.752 3.752 4.171 -0.419 RESID 13 (V): CA 64.717 64.717 63.289 1.428 RESID 13 (V): CB 32.029 32.029 30.922 1.107 RESID 14 (G): N 116.042 116.042 108.272 7.770 RESID 14 (G): CA 43.751 43.751 44.504 -0.753 RESID 15 (K): N 120.788 120.788 120.083 0.705 RESID 15 (K): HA 5.185 5.185 4.273 0.912 RESID 15 (K): CA 55.797 55.797 56.812 -1.015 RESID 15 (K): CB 35.159 35.159 33.239 1.920 RESID 16 (W): N 123.983 123.983 123.080 0.903 RESID 16 (W): HA 4.915 4.915 4.977 -0.062 RESID 16 (W): CA 55.800 55.800 55.967 -0.167 RESID 16 (W): CB 34.179 34.179 31.543 2.636 RESID 17 (I): N 122.229 122.229 124.291 -2.062 RESID 17 (I): HA 4.892 4.892 4.669 0.223 RESID 17 (I): CA 58.782 58.782 60.040 -1.258 RESID 17 (I): CB 40.584 40.584 40.655 -0.071 RESID 18 (V): N 126.326 126.326 127.578 -1.252 RESID 18 (V): HA 3.841 3.841 4.003 -0.162 RESID 18 (V): CA 64.643 64.643 63.740 0.903 RESID 18 (V): CB 31.568 31.568 30.997 0.571 RESID 19 (K): N 129.061 129.061 117.357 11.704 RESID 19 (K): HA 4.456 4.456 4.187 0.269 RESID 19 (K): CA 54.524 54.524 56.557 -2.033 RESID 19 (K): CB 33.173 33.173 30.412 2.761 RESID 20 (E): N 118.305 118.305 120.720 -2.415 RESID 20 (E): HA 4.390 4.390 4.825 -0.435 RESID 20 (E): CA 54.118 54.118 53.250 0.868 RESID 20 (E): CB 33.513 33.513 31.991 1.522 RESID 21 (P): HA 4.607 4.607 4.462 0.145 RESID 21 (P): CA 62.630 62.630 62.636 -0.007 RESID 21 (P): CB 34.790 34.790 32.566 2.224 RESID 22 (V): N 119.998 119.998 119.191 0.807 RESID 22 (V): HA 4.017 4.017 4.148 -0.131 RESID 22 (V): CA 62.374 62.374 62.883 -0.509 RESID 22 (V): CB 32.937 32.937 32.067 0.870 RESID 23 (L): N 128.343 128.343 125.813 2.530 RESID 23 (L): HA 4.447 4.447 4.555 -0.108 RESID 23 (L): CA 54.190 54.190 54.127 0.063 RESID 23 (L): CB 42.828 42.828 42.762 0.066 RESID 24 (Q): N 117.971 117.971 120.222 -2.251 RESID 24 (Q): HA 4.260 4.260 4.239 0.021 RESID 24 (Q): CA 55.598 55.598 56.566 -0.968 RESID 24 (Q): CB 30.104 30.104 29.107 0.997 RESID 25 (D): N 117.501 117.501 119.007 -1.506 RESID 25 (D): HA 4.206 4.206 4.277 -0.071 RESID 25 (D): CA 55.769 55.769 56.812 -1.044 RESID 25 (D): CB 39.962 39.962 40.488 -0.526 RESID 26 (D): N 112.782 112.782 120.681 -7.899 RESID 26 (D): HA 4.335 4.335 4.616 -0.281 RESID 26 (D): CA 55.159 55.159 53.808 1.351 RESID 26 (D): CB 39.737 39.737 41.152 -1.415 RESID 27 (F): N 118.623 118.623 120.801 -2.178 RESID 27 (F): HA 4.427 4.427 4.591 -0.164 RESID 27 (F): CA 58.011 58.011 58.655 -0.644 RESID 27 (F): CB 40.533 40.533 40.574 -0.041 RESID 28 (V): N 119.117 119.117 119.283 -0.166 RESID 28 (V): HA 4.500 4.500 4.477 0.023 RESID 28 (V): CA 60.900 60.900 60.059 0.841 RESID 28 (V): CB 36.175 36.175 34.718 1.457 RESID 29 (T): N 124.304 124.304 121.259 3.045 RESID 29 (T): HA 5.212 5.212 5.375 -0.163 RESID 29 (T): CA 62.051 62.051 60.991 1.060 RESID 29 (T): CB 70.541 70.541 70.821 -0.280 RESID 30 (C): N 123.969 123.969 120.743 3.226 RESID 30 (C): HA 5.581 5.581 5.583 -0.002 RESID 30 (C): CA 56.066 56.066 55.502 0.564 RESID 30 (C): CB 31.010 31.010 31.520 -0.510 RESID 31 (Y): N 125.131 125.131 119.966 5.165 RESID 31 (Y): HA 5.165 5.165 5.238 -0.073 RESID 31 (Y): CA 57.270 57.270 56.681 0.589 RESID 31 (Y): CB 43.631 43.631 41.483 2.148 RESID 32 (T): N 118.682 118.682 120.758 -2.076 RESID 32 (T): HA 5.122 5.122 4.658 0.464 RESID 32 (T): CA 61.828 61.828 61.691 0.137 RESID 32 (T): CB 70.848 70.848 69.551 1.297 RESID 33 (F): N 123.161 123.161 126.313 -3.152 RESID 33 (F): HA 4.844 4.844 4.647 0.197 RESID 33 (F): CA 57.983 57.983 57.473 0.510 RESID 33 (F): CB 40.905 40.905 38.862 2.043 RESID 34 (N): N 119.699 119.699 122.366 -2.667 RESID 34 (N): HA 5.355 5.355 4.905 0.450 RESID 34 (N): CA 52.483 52.483 52.739 -0.256 RESID 34 (N): CB 41.443 41.443 40.424 1.019 RESID 35 (A): N 128.044 128.044 122.661 5.383 RESID 35 (A): HA 4.167 4.167 4.128 0.039 RESID 35 (A): CA 54.814 54.814 54.991 -0.177 RESID 35 (A): CB 18.405 18.405 19.191 -0.786 RESID 36 (D): N 116.944 116.944 112.383 4.561 RESID 36 (D): HA 4.437 4.437 4.705 -0.268 RESID 36 (D): CA 53.395 53.395 54.509 -1.114 RESID 36 (D): CB 39.512 39.512 41.391 -1.879 RESID 37 (K): N 108.202 108.202 120.642 -12.440 RESID 37 (K): HA 3.264 3.264 4.567 -1.303 RESID 37 (K): CA 59.074 59.074 57.142 1.933 RESID 37 (K): CB 27.597 27.597 33.810 -6.213 RESID 38 (T): N 107.877 107.877 112.846 -4.969 RESID 38 (T): HA 5.403 5.403 4.787 0.616 RESID 38 (T): CA 61.011 61.011 61.048 -0.037 RESID 38 (T): CB 72.829 72.829 70.177 2.652 RESID 39 (Y): N 117.837 117.837 123.728 -5.891 RESID 39 (Y): HA 5.714 5.714 5.361 0.353 RESID 39 (Y): CA 55.742 55.742 55.384 0.358 RESID 39 (Y): CB 43.579 43.579 40.506 3.073 RESID 40 (E): N 118.677 118.677 118.591 0.086 RESID 40 (E): HA 5.253 5.253 4.993 0.260 RESID 40 (E): CA 54.059 54.059 55.130 -1.071 RESID 40 (E): CB 34.955 34.955 34.681 0.274 RESID 41 (V): N 121.838 121.838 122.298 -0.460 RESID 41 (V): HA 5.159 5.159 5.198 -0.039 RESID 41 (V): CA 59.540 59.540 60.325 -0.784 RESID 41 (V): CB 35.324 35.324 34.848 0.476 RESID 42 (Y): N 126.740 126.740 123.231 3.509 RESID 42 (Y): HA 4.815 4.815 5.055 -0.240 RESID 42 (Y): CA 56.841 56.841 55.831 1.010 RESID 42 (Y): CB 42.293 42.293 40.694 1.599 RESID 43 (T): N 122.111 122.111 116.821 5.290 RESID 43 (T): HA 5.126 5.126 5.054 0.072 RESID 43 (T): CA 60.915 60.915 61.050 -0.135 RESID 43 (T): CB 70.667 70.667 71.689 -1.022 RESID 44 (G): N 112.123 112.123 112.640 -0.517 RESID 44 (G): CA 45.038 45.038 44.651 0.387 RESID 45 (S): N 118.181 118.181 114.008 4.173 RESID 45 (S): HA 4.736 4.736 4.276 0.460 RESID 45 (S): CA 55.721 55.721 57.989 -2.268 RESID 45 (S): CB 64.234 64.234 63.613 0.621 RESID 46 (P): HA 4.278 4.278 4.460 -0.182 RESID 46 (P): CA 64.903 64.903 64.241 0.662 RESID 46 (P): CB 32.100 32.100 31.914 0.186 RESID 47 (L): N 115.053 115.053 119.435 -4.382 RESID 47 (L): HA 4.276 4.276 4.597 -0.321 RESID 47 (L): CA 54.820 54.820 55.280 -0.460 RESID 47 (L): CB 42.497 42.497 42.815 -0.318 RESID 48 (S): N 114.930 114.930 113.882 1.048 RESID 48 (S): HA 4.418 4.418 4.547 -0.129 RESID 48 (S): CA 57.896 57.896 58.185 -0.289 RESID 48 (S): CB 64.328 64.328 64.559 -0.231 RESID 49 (N): N 121.801 121.801 118.769 3.032 RESID 49 (N): HA 4.683 4.683 5.059 -0.376 RESID 49 (N): CA 53.247 53.247 52.826 0.421 RESID 49 (N): CB 39.147 39.147 40.205 -1.058 RESID 50 (G): N 108.685 108.685 110.936 -2.251 RESID 50 (G): CA 45.049 45.049 45.964 -0.915 RESID 51 (V): N 121.162 121.162 122.138 -0.976 RESID 51 (V): HA 4.394 4.394 4.520 -0.126 RESID 51 (V): CA 59.658 59.658 58.796 0.862 RESID 51 (V): CB 33.484 33.484 32.940 0.545 RESID 52 (P): HA 4.661 4.661 4.859 -0.198 RESID 52 (P): CA 62.893 62.893 62.003 0.890 RESID 52 (P): CB 32.896 32.896 32.544 0.352 RESID 53 (F): N 123.537 123.537 121.958 1.579 RESID 53 (F): HA 4.578 4.578 4.424 0.154 RESID 53 (F): CA 57.762 57.762 58.045 -0.283 RESID 53 (F): CB 40.652 40.652 40.396 0.256 RESID 54 (R): N 124.570 124.570 122.620 1.950 RESID 54 (R): HA 4.894 4.894 4.960 -0.066 RESID 54 (R): CA 54.601 54.601 54.467 0.134 RESID 54 (R): CB 33.401 33.401 31.035 2.366 RESID 55 (G): N 107.998 107.998 111.065 -3.067 RESID 55 (G): CA 45.542 45.542 44.695 0.847 RESID 56 (T): N 114.021 114.021 114.795 -0.774 RESID 56 (T): HA 5.777 5.777 5.003 0.774 RESID 56 (T): CA 60.409 60.409 60.846 -0.438 RESID 56 (T): CB 72.641 72.641 70.664 1.977 RESID 57 (Y): N 115.684 115.684 125.470 -9.786 RESID 57 (Y): HA 6.256 6.256 5.354 0.902 RESID 57 (Y): CA 55.645 55.645 56.030 -0.385 RESID 57 (Y): CB 43.352 43.352 40.120 3.232 RESID 58 (I): N 118.048 118.048 121.510 -3.462 RESID 58 (I): HA 4.355 4.355 4.294 0.061 RESID 58 (I): CA 60.009 60.009 59.797 0.212 RESID 58 (I): CB 42.925 42.925 42.451 0.474 RESID 59 (I): N 124.887 124.887 121.181 3.706 RESID 59 (I): HA 5.004 5.004 4.694 0.310 RESID 59 (I): CA 58.275 58.275 59.797 -1.522 RESID 59 (I): CB 40.709 40.709 41.317 -0.608 RESID 60 (S): N 122.768 122.768 115.592 7.176 RESID 60 (S): HA 4.835 4.835 4.709 0.126 RESID 60 (S): CA 55.735 55.735 57.521 -1.786 RESID 60 (S): CB 63.250 63.250 65.294 -2.045 RESID 61 (L): N 129.303 129.303 124.436 4.867 RESID 61 (L): HA 3.846 3.846 4.235 -0.389 RESID 61 (L): CA 58.659 58.659 56.388 2.271 RESID 61 (L): CB 41.962 41.962 42.110 -0.148 RESID 62 (D): N 118.454 118.454 118.886 -0.432 RESID 62 (D): HA 4.303 4.303 4.464 -0.161 RESID 62 (D): CA 57.114 57.114 56.037 1.077 RESID 62 (D): CB 40.178 40.178 41.394 -1.216 RESID 63 (E): N 115.083 115.083 116.226 -1.143 RESID 63 (E): HA 4.231 4.231 4.243 -0.012 RESID 63 (E): CA 55.915 55.915 56.921 -1.006 RESID 63 (E): CB 31.398 31.398 29.718 1.680 RESID 64 (K): N 117.578 117.578 120.409 -2.831 RESID 65 (L): N 119.527 119.527 113.663 5.864 RESID 65 (L): HA 5.150 5.150 4.974 0.176 RESID 65 (L): CA 53.355 53.355 52.609 0.746 RESID 65 (L): CB 47.627 47.627 43.711 3.916 RESID 66 (I): N 123.527 123.527 121.610 1.917 RESID 66 (I): HA 5.003 5.003 4.419 0.584 RESID 66 (I): CA 58.348 58.348 61.642 -3.294 RESID 66 (I): CB 42.093 42.093 38.583 3.510 RESID 67 (K): N 125.168 125.168 127.727 -2.559 RESID 67 (K): HA 4.407 4.407 5.188 -0.781 RESID 67 (K): CA 55.282 55.282 54.133 1.149 RESID 67 (K): CB 36.248 36.248 36.892 -0.644 RESID 68 (L): N 123.218 123.218 120.706 2.512 RESID 68 (L): HA 4.798 4.798 4.450 0.348 RESID 68 (L): CA 54.830 54.830 53.037 1.793 RESID 68 (L): CB 40.826 40.826 42.705 -1.879 RESID 69 (Y): N 119.751 119.751 123.056 -3.305 RESID 69 (Y): HA 5.424 5.424 4.694 0.730 RESID 69 (Y): CA 57.166 57.166 57.263 -0.097 RESID 69 (Y): CB 42.319 42.319 41.365 0.954 RESID 70 (D): N 120.335 120.335 123.051 -2.716 RESID 70 (D): HA 5.042 5.042 4.637 0.405 RESID 70 (D): CA 52.428 52.428 52.419 0.009 RESID 70 (D): CB 42.210 42.210 42.739 -0.529 RESID 71 (K): N 117.975 117.975 117.486 0.489 RESID 71 (K): HA 4.205 4.205 4.208 -0.003 RESID 71 (K): CA 58.189 58.189 58.451 -0.262 RESID 71 (K): CB 32.224 32.224 32.362 -0.139 RESID 72 (E): N 119.779 119.779 117.811 1.968 RESID 72 (E): HA 4.276 4.276 4.381 -0.105 RESID 72 (E): CA 55.823 55.823 56.175 -0.352 RESID 72 (E): CB 29.639 29.639 29.969 -0.330 RESID 73 (E): N 112.572 112.572 116.737 -4.165 RESID 73 (E): HA 3.606 3.606 4.272 -0.666 RESID 73 (E): CA 58.091 58.091 57.575 0.516 RESID 73 (E): CB 26.900 26.900 27.160 -0.260 RESID 74 (H): N 118.561 118.561 113.022 5.539 RESID 74 (H): HA 4.872 4.872 4.736 0.136 RESID 74 (H): CA 54.491 54.491 54.581 -0.090 RESID 74 (H): CB 28.650 28.650 29.680 -1.030 RESID 75 (C): N 126.459 126.459 116.445 10.014 RESID 75 (C): HA 4.050 4.050 3.578 0.472 RESID 75 (C): CA 58.539 58.539 58.551 -0.012 RESID 75 (C): CB 26.305 26.305 25.202 1.103 RESID 76 (T): N 123.868 123.868 113.768 10.100 RESID 76 (T): HA 4.115 4.115 4.066 0.049 RESID 76 (T): CA 62.701 62.701 65.064 -2.363 RESID 76 (T): CB 68.451 68.451 69.465 -1.014 RESID 77 (E): N 120.185 120.185 119.838 0.347 RESID 77 (E): HA 4.175 4.175 4.538 -0.363 RESID 77 (E): CA 54.697 54.697 54.469 0.228 RESID 77 (E): CB 34.100 34.100 33.554 0.546 RESID 78 (Q): N 118.401 118.401 117.063 1.338 RESID 78 (Q): HA 4.697 4.697 5.037 -0.340 RESID 78 (Q): CA 53.933 53.933 54.117 -0.184 RESID 78 (Q): CB 31.842 31.842 32.200 -0.358 RESID 79 (Y): N 116.069 116.069 119.439 -3.370 RESID 79 (Y): HA 4.850 4.850 5.077 -0.227 RESID 79 (Y): CA 55.999 55.999 56.333 -0.334 RESID 79 (Y): CB 41.813 41.813 41.530 0.283 RESID 80 (H): N 119.747 119.747 121.000 -1.253 RESID 80 (H): HA 5.173 5.173 4.580 0.593 RESID 80 (H): CA 55.121 55.121 55.725 -0.604 RESID 80 (H): CB 29.720 29.720 31.616 -1.895 RESID 81 (I): N 126.268 126.268 127.314 -1.046 RESID 81 (I): HA 4.220 4.220 3.638 0.582 RESID 81 (I): CA 61.739 61.739 61.083 0.656 RESID 81 (I): CB 38.354 38.354 36.349 2.005 RESID 82 (L): N 127.552 127.552 128.319 -0.767 RESID 82 (L): HA 4.094 4.094 4.147 -0.053 RESID 82 (L): CA 55.392 55.392 57.018 -1.626 RESID 82 (L): CB 43.115 43.115 42.246 0.869 RESID 83 (K): N 115.809 115.809 114.602 1.207 RESID 83 (K): HA 4.200 4.200 4.618 -0.418 RESID 83 (K): CA 55.693 55.693 55.642 0.051 RESID 83 (K): CB 36.922 36.922 37.026 -0.104 RESID 84 (L): N 129.953 129.953 121.243 8.710 RESID 84 (L): HA 4.834 4.834 5.133 -0.299 RESID 84 (L): CA 53.614 53.614 53.935 -0.321 RESID 84 (L): CB 43.767 43.767 46.058 -2.291 RESID 85 (T): N 119.648 119.648 113.288 6.360 RESID 85 (T): HA 4.897 4.897 5.039 -0.142 RESID 85 (T): CA 58.717 58.717 60.445 -1.728 RESID 85 (T): CB 72.356 72.356 71.865 0.491 RESID 86 (S): N 108.790 108.790 116.910 -8.120 RESID 86 (S): HA 4.165 4.165 4.158 0.007 RESID 86 (S): CA 60.370 60.370 62.621 -2.251 RESID 86 (S): CB 63.258 63.258 63.718 -0.460 RESID 87 (K): N 116.161 116.161 115.207 0.954 RESID 87 (K): HA 4.514 4.514 4.418 0.096 RESID 87 (K): CA 56.479 56.479 55.758 0.721 RESID 87 (K): CB 36.364 36.364 32.206 4.158 RESID 88 (E): N 119.485 119.485 121.065 -1.580 RESID 88 (E): HA 5.463 5.463 4.711 0.752 RESID 88 (E): CA 55.595 55.595 56.863 -1.268 RESID 88 (E): CB 35.601 35.601 33.715 1.886 RESID 89 (M): N 122.595 122.595 126.573 -3.978 RESID 89 (M): HA 4.940 4.940 4.991 -0.051 RESID 89 (M): CA 53.785 53.785 54.724 -0.939 RESID 89 (M): CB 36.210 36.210 36.470 -0.260 RESID 90 (K): N 124.449 124.449 128.133 -3.684 RESID 90 (K): HA 4.795 4.795 5.050 -0.255 RESID 90 (K): CA 55.353 55.353 55.085 0.268 RESID 90 (K): CB 36.763 36.763 32.693 4.070 RESID 91 (W): N 125.457 125.457 125.785 -0.328 RESID 91 (W): HA 5.514 5.514 4.897 0.617 RESID 91 (W): CA 52.510 52.510 56.219 -3.709 RESID 91 (W): CB 34.752 34.752 30.137 4.615 RESID 92 (E): N 123.111 123.111 126.984 -3.873 RESID 92 (E): HA 4.875 4.875 4.367 0.508 RESID 92 (E): C 176.109 176.109 177.012 -0.903 RESID 92 (E): CA 53.610 53.610 55.692 -2.082 RESID 92 (E): CB 33.384 33.384 32.541 0.843 RESID 93 (N): N 126.757 126.757 125.296 1.461 RESID 93 (N): HA 4.403 4.403 4.481 -0.078 RESID 93 (N): CA 54.992 54.992 56.747 -1.755 RESID 93 (N): CB 37.603 37.603 38.257 -0.654 RESID 94 (A): N 130.509 130.509 120.825 9.684 RESID 94 (A): HA 4.205 4.205 3.921 0.284 RESID 94 (A): CA 52.062 52.062 53.932 -1.870 RESID 94 (A): CB 19.010 19.010 17.330 1.680 RESID 95 (S): N 114.601 114.601 115.330 -0.729 RESID 95 (S): HA 4.545 4.545 4.923 -0.378 RESID 95 (S): CA 54.544 54.544 54.127 0.417 RESID 95 (S): CB 63.081 63.081 63.516 -0.435 RESID 96 (P): HA 4.304 4.304 4.436 -0.132 RESID 96 (P): CA 64.589 64.589 64.108 0.481 RESID 96 (P): CB 32.258 32.258 32.097 0.161 RESID 97 (K): N 118.117 118.117 118.623 -0.506 RESID 97 (K): HA 4.148 4.148 4.085 0.063 RESID 97 (K): CA 57.447 57.447 58.707 -1.260 RESID 97 (K): CB 31.991 31.991 31.778 0.213 RESID 98 (D): N 119.820 119.820 116.772 3.048 RESID 98 (D): HA 4.325 4.325 4.603 -0.278 RESID 98 (D): CA 54.598 54.598 54.675 -0.077 RESID 98 (D): CB 40.782 40.782 41.576 -0.794 RESID 99 (G): N 107.593 107.593 107.680 -0.087 RESID 99 (G): CA 45.636 45.636 44.873 0.763 RESID 100 (N): N 119.859 119.859 118.129 1.730 RESID 100 (N): HA 4.720 4.720 4.662 0.058 RESID 100 (N): C 175.832 175.832 174.744 1.088 RESID 100 (N): CA 53.853 53.853 54.428 -0.575 RESID 100 (N): CB 38.772 38.772 39.392 -0.619 RESID 101 (S): N 117.380 117.380 114.891 2.489 RESID 101 (S): HA 4.533 4.533 4.709 -0.176 RESID 101 (S): C 175.075 175.075 173.810 1.265 RESID 101 (S): CA 57.658 57.658 57.508 0.150 RESID 101 (S): CB 64.927 64.927 65.808 -0.881 RESID 102 (D): N 123.193 123.193 123.689 -0.496 RESID 102 (D): HA 4.606 4.606 5.276 -0.670 RESID 102 (D): C 177.297 177.297 175.850 1.447 RESID 102 (D): CA 55.558 55.558 52.641 2.917 RESID 102 (D): CB 40.668 40.668 40.101 0.567 RESID 103 (K): N 117.188 117.188 120.711 -3.523 RESID 103 (K): HA 5.397 5.397 5.040 0.357 RESID 103 (K): CA 55.561 55.561 54.772 0.789 RESID 103 (K): CB 39.951 39.951 34.790 5.161 RESID 104 (R): N 122.088 122.088 118.304 3.784 RESID 104 (R): HA 4.808 4.808 5.002 -0.194 RESID 104 (R): C 174.517 174.517 175.513 -0.996 RESID 104 (R): CA 55.684 55.684 55.081 0.603 RESID 104 (R): CB 33.949 33.949 32.002 1.947 RESID 105 (L): N 126.226 126.226 126.378 -0.152 RESID 105 (L): HA 5.489 5.489 4.460 1.029 RESID 105 (L): CA 55.142 55.142 55.268 -0.126 RESID 105 (L): CB 45.852 45.852 42.358 3.494 RESID 106 (E): N 120.408 120.408 121.370 -0.962 RESID 106 (E): HA 5.345 5.345 4.482 0.863 RESID 106 (E): CA 54.248 54.248 55.272 -1.024 RESID 106 (E): CB 34.552 34.552 30.086 4.466 RESID 107 (K): N 127.864 127.864 117.020 10.844 RESID 107 (K): HA 3.474 3.474 3.318 0.156 RESID 107 (K): CA 56.904 56.904 57.553 -0.649 RESID 107 (K): CB 32.373 32.373 32.290 0.083 RESID 108 (Y): N 127.870 127.870 120.178 7.692 RESID 108 (Y): HA 4.441 4.441 4.504 -0.063 RESID 108 (Y): CA 57.519 57.519 56.696 0.823 RESID 108 (Y): CB 40.123 40.123 37.741 2.382 RESID 109 (N): N 123.534 123.534 128.973 -5.439 RESID 109 (N): HA 4.576 4.576 4.494 0.082 RESID 109 (N): CA 53.020 53.020 53.074 -0.054 RESID 109 (N): CB 40.596 40.596 37.431 3.166 N HA C CA CB H RESID 3 (E): 0.322 -0.256 ----- 0.018 -0.785 ----- RESID 4 (D): -4.067 -0.298 ----- 0.633 -0.037 ----- RESID 5 (D): 0.565 -0.073 ----- -0.164 -0.845 ----- RESID 6 (K): 1.914 -0.255 ----- 0.799 -0.880 ----- RESID 7 (V): -1.581 -0.099 ----- 0.062 1.287 ----- RESID 8 (E): 0.867 -0.039 ----- -0.695 0.539 ----- RESID 9 (I): -2.110 -0.000 ----- -2.845 -0.764 ----- RESID 10 (P): ----- -0.050 ----- 1.947 1.068 ----- RESID 11 (Q): -5.828 -0.045 -1.257 -1.037 -0.910 ----- RESID 12 (L): -2.493 -0.322 ----- 0.409 1.358 ----- RESID 13 (V): -3.365 -0.419 ----- 1.428 1.107 ----- RESID 14 (G): 7.770 ----- ----- -0.753 ----- ----- RESID 15 (K): 0.705 0.912 ----- -1.015 1.920 ----- RESID 16 (W): 0.903 -0.062 ----- -0.167 2.636 ----- RESID 17 (I): -2.062 0.223 ----- -1.258 -0.071 ----- RESID 18 (V): -1.252 -0.162 ----- 0.903 0.571 ----- RESID 19 (K): 11.704 0.269 ----- -2.033 2.761 ----- RESID 20 (E): -2.415 -0.435 ----- 0.868 1.522 ----- RESID 21 (P): ----- 0.145 ----- -0.007 2.224 ----- RESID 22 (V): 0.807 -0.131 ----- -0.509 0.870 ----- RESID 23 (L): 2.530 -0.108 ----- 0.063 0.066 ----- RESID 24 (Q): -2.251 0.021 ----- -0.968 0.997 ----- RESID 25 (D): -1.506 -0.071 ----- -1.044 -0.526 ----- RESID 26 (D): -7.899 -0.281 ----- 1.351 -1.415 ----- RESID 27 (F): -2.178 -0.164 ----- -0.644 -0.041 ----- RESID 28 (V): -0.166 0.023 ----- 0.841 1.457 ----- RESID 29 (T): 3.045 -0.163 ----- 1.060 -0.280 ----- RESID 30 (C): 3.226 -0.002 ----- 0.564 -0.510 ----- RESID 31 (Y): 5.165 -0.073 ----- 0.589 2.148 ----- RESID 32 (T): -2.076 0.464 ----- 0.137 1.297 ----- RESID 33 (F): -3.152 0.197 ----- 0.510 2.043 ----- RESID 34 (N): -2.667 0.450 ----- -0.256 1.019 ----- RESID 35 (A): 5.383 0.039 ----- -0.177 -0.786 ----- RESID 36 (D): 4.561 -0.268 ----- -1.114 -1.879 ----- RESID 37 (K): -12.440 -1.303 ----- 1.933 -6.213 ----- RESID 38 (T): -4.969 0.616 ----- -0.037 2.652 ----- RESID 39 (Y): -5.891 0.353 ----- 0.358 3.073 ----- RESID 40 (E): 0.086 0.260 ----- -1.071 0.274 ----- RESID 41 (V): -0.460 -0.039 ----- -0.784 0.476 ----- RESID 42 (Y): 3.509 -0.240 ----- 1.010 1.599 ----- RESID 43 (T): 5.290 0.072 ----- -0.135 -1.022 ----- RESID 44 (G): -0.517 ----- ----- 0.387 ----- ----- RESID 45 (S): 4.173 0.460 ----- -2.268 0.621 ----- RESID 46 (P): ----- -0.182 ----- 0.662 0.186 ----- RESID 47 (L): -4.382 -0.321 ----- -0.460 -0.318 ----- RESID 48 (S): 1.048 -0.129 ----- -0.289 -0.231 ----- RESID 49 (N): 3.032 -0.376 ----- 0.421 -1.058 ----- RESID 50 (G): -2.251 ----- ----- -0.915 ----- ----- RESID 51 (V): -0.976 -0.126 ----- 0.862 0.545 ----- RESID 52 (P): ----- -0.198 ----- 0.890 0.352 ----- RESID 53 (F): 1.579 0.154 ----- -0.283 0.256 ----- RESID 54 (R): 1.950 -0.066 ----- 0.134 2.366 ----- RESID 55 (G): -3.067 ----- ----- 0.847 ----- ----- RESID 56 (T): -0.774 0.774 ----- -0.438 1.977 ----- RESID 57 (Y): -9.786 0.902 ----- -0.385 3.232 ----- RESID 58 (I): -3.462 0.061 ----- 0.212 0.474 ----- RESID 59 (I): 3.706 0.310 ----- -1.522 -0.608 ----- RESID 60 (S): 7.176 0.126 ----- -1.786 -2.045 ----- RESID 61 (L): 4.867 -0.389 ----- 2.271 -0.148 ----- RESID 62 (D): -0.432 -0.161 ----- 1.077 -1.216 ----- RESID 63 (E): -1.143 -0.012 ----- -1.006 1.680 ----- RESID 64 (K): -2.831 ----- ----- ----- ----- ----- RESID 65 (L): 5.864 0.176 ----- 0.746 3.916 ----- RESID 66 (I): 1.917 0.584 ----- -3.294 3.510 ----- RESID 67 (K): -2.559 -0.781 ----- 1.149 -0.644 ----- RESID 68 (L): 2.512 0.348 ----- 1.793 -1.879 ----- RESID 69 (Y): -3.305 0.730 ----- -0.097 0.954 ----- RESID 70 (D): -2.716 0.405 ----- 0.009 -0.529 ----- RESID 71 (K): 0.489 -0.003 ----- -0.262 -0.139 ----- RESID 72 (E): 1.968 -0.105 ----- -0.352 -0.330 ----- RESID 73 (E): -4.165 -0.666 ----- 0.516 -0.260 ----- RESID 74 (H): 5.539 0.136 ----- -0.090 -1.030 ----- RESID 75 (C): 10.014 0.472 ----- -0.012 1.103 ----- RESID 76 (T): 10.100 0.049 ----- -2.363 -1.014 ----- RESID 77 (E): 0.347 -0.363 ----- 0.228 0.546 ----- RESID 78 (Q): 1.338 -0.340 ----- -0.184 -0.358 ----- RESID 79 (Y): -3.370 -0.227 ----- -0.334 0.283 ----- RESID 80 (H): -1.253 0.593 ----- -0.604 -1.895 ----- RESID 81 (I): -1.046 0.582 ----- 0.656 2.005 ----- RESID 82 (L): -0.767 -0.053 ----- -1.626 0.869 ----- RESID 83 (K): 1.207 -0.418 ----- 0.051 -0.104 ----- RESID 84 (L): 8.710 -0.299 ----- -0.321 -2.291 ----- RESID 85 (T): 6.360 -0.142 ----- -1.728 0.491 ----- RESID 86 (S): -8.120 0.007 ----- -2.251 -0.460 ----- RESID 87 (K): 0.954 0.096 ----- 0.721 4.158 ----- RESID 88 (E): -1.580 0.752 ----- -1.268 1.886 ----- RESID 89 (M): -3.978 -0.051 ----- -0.939 -0.260 ----- RESID 90 (K): -3.684 -0.255 ----- 0.268 4.070 ----- RESID 91 (W): -0.328 0.617 ----- -3.709 4.615 ----- RESID 92 (E): -3.873 0.508 -0.903 -2.082 0.843 ----- RESID 93 (N): 1.461 -0.078 ----- -1.755 -0.654 ----- RESID 94 (A): 9.684 0.284 ----- -1.870 1.680 ----- RESID 95 (S): -0.729 -0.378 ----- 0.417 -0.435 ----- RESID 96 (P): ----- -0.132 ----- 0.481 0.161 ----- RESID 97 (K): -0.506 0.063 ----- -1.260 0.213 ----- RESID 98 (D): 3.048 -0.278 ----- -0.077 -0.794 ----- RESID 99 (G): -0.087 ----- ----- 0.763 ----- ----- RESID 100 (N): 1.730 0.058 1.088 -0.575 -0.619 ----- RESID 101 (S): 2.489 -0.176 1.265 0.150 -0.881 ----- RESID 102 (D): -0.496 -0.670 1.447 2.917 0.567 ----- RESID 103 (K): -3.523 0.357 ----- 0.789 5.161 ----- RESID 104 (R): 3.784 -0.194 -0.996 0.603 1.947 ----- RESID 105 (L): -0.152 1.029 ----- -0.126 3.494 ----- RESID 106 (E): -0.962 0.863 ----- -1.024 4.466 ----- RESID 107 (K): 10.844 0.156 ----- -0.649 0.083 ----- RESID 108 (Y): 7.692 -0.063 ----- 0.823 2.382 ----- RESID 109 (N): -5.439 0.082 ----- -0.054 3.166 ----- DATA CS_STAT_INFO N RMS: 4.362 ppm Count: 102 Average Difference: -0.302 +/- 4.373 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 102 Average Difference: -0.027 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 6 Average Difference: -0.107 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 107 Average Difference: 0.177 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.833 ppm Count: 102 Average Difference: -0.603 +/- 1.739 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.794 -0.274 RESID 2 (D): CA 55.206 55.206 54.513 0.693 RESID 2 (D): CB 41.225 41.225 43.362 -2.137 RESID 3 (E): N 119.869 119.869 118.915 0.954 RESID 3 (E): HA 4.199 4.199 4.372 -0.173 RESID 3 (E): CA 57.029 57.029 55.912 1.117 RESID 3 (E): CB 29.820 29.820 30.251 -0.431 RESID 4 (D): N 119.650 119.650 119.746 -0.096 RESID 4 (D): HA 4.440 4.440 4.357 0.083 RESID 4 (D): CA 55.118 55.118 56.004 -0.886 RESID 4 (D): CB 41.245 41.245 39.598 1.647 RESID 5 (D): N 119.339 119.339 116.957 2.382 RESID 5 (D): HA 4.630 4.630 4.856 -0.226 RESID 5 (D): CA 53.761 53.761 53.916 -0.155 RESID 5 (D): CB 40.866 40.866 42.199 -1.333 RESID 6 (K): N 121.265 121.265 119.257 2.008 RESID 6 (K): HA 4.217 4.217 4.674 -0.457 RESID 6 (K): CA 56.109 56.109 55.342 0.767 RESID 6 (K): CB 33.916 33.916 36.495 -2.579 RESID 7 (V): N 122.743 122.743 123.412 -0.669 RESID 7 (V): HA 4.051 4.051 4.098 -0.047 RESID 7 (V): CA 62.504 62.504 63.047 -0.542 RESID 7 (V): CB 33.738 33.738 32.154 1.584 RESID 8 (E): N 129.254 129.254 127.480 1.774 RESID 8 (E): HA 4.604 4.604 4.531 0.073 RESID 8 (E): CA 54.083 54.083 54.952 -0.869 RESID 8 (E): CB 30.047 30.047 33.020 -2.973 RESID 9 (I): N 123.662 123.662 122.147 1.515 RESID 9 (I): HA 3.819 3.819 4.184 -0.365 RESID 9 (I): CA 63.426 63.426 64.373 -0.947 RESID 9 (I): CB 34.840 34.840 35.375 -0.535 RESID 10 (P): HA 4.338 4.338 4.354 -0.016 RESID 10 (P): CA 65.786 65.786 64.871 0.915 RESID 10 (P): CB 31.859 31.859 31.383 0.476 RESID 11 (Q): N 112.602 112.602 116.562 -3.960 RESID 11 (Q): HA 4.222 4.222 4.220 0.002 RESID 11 (Q): C 176.461 176.461 178.732 -2.271 RESID 11 (Q): CA 55.805 55.805 58.409 -2.604 RESID 11 (Q): CB 27.861 27.861 27.816 0.045 RESID 12 (L): N 119.555 119.555 122.413 -2.858 RESID 12 (L): HA 3.908 3.908 4.082 -0.174 RESID 12 (L): CA 58.115 58.115 57.688 0.427 RESID 12 (L): CB 43.303 43.303 41.764 1.539 RESID 13 (V): N 112.720 112.720 115.176 -2.456 RESID 13 (V): HA 3.752 3.752 4.165 -0.413 RESID 13 (V): CA 64.717 64.717 63.994 0.723 RESID 13 (V): CB 32.029 32.029 30.219 1.810 RESID 14 (G): N 116.042 116.042 107.873 8.169 RESID 14 (G): CA 43.751 43.751 44.709 -0.958 RESID 15 (K): N 120.788 120.788 118.929 1.859 RESID 15 (K): HA 5.185 5.185 4.849 0.336 RESID 15 (K): CA 55.797 55.797 55.629 0.168 RESID 15 (K): CB 35.159 35.159 34.925 0.234 RESID 16 (W): N 123.983 123.983 121.157 2.826 RESID 16 (W): HA 4.915 4.915 4.938 -0.023 RESID 16 (W): CA 55.800 55.800 56.975 -1.175 RESID 16 (W): CB 34.179 34.179 31.896 2.283 RESID 17 (I): N 122.229 122.229 124.394 -2.165 RESID 17 (I): HA 4.892 4.892 4.636 0.256 RESID 17 (I): CA 58.782 58.782 60.023 -1.241 RESID 17 (I): CB 40.584 40.584 40.620 -0.036 RESID 18 (V): N 126.326 126.326 128.433 -2.107 RESID 18 (V): HA 3.841 3.841 3.964 -0.123 RESID 18 (V): CA 64.643 64.643 64.260 0.383 RESID 18 (V): CB 31.568 31.568 31.053 0.515 RESID 19 (K): N 129.061 129.061 120.953 8.108 RESID 19 (K): HA 4.456 4.456 4.243 0.213 RESID 19 (K): CA 54.524 54.524 56.476 -1.952 RESID 19 (K): CB 33.173 33.173 30.774 2.399 RESID 20 (E): N 118.305 118.305 119.761 -1.456 RESID 20 (E): HA 4.390 4.390 4.581 -0.191 RESID 20 (E): CA 54.118 54.118 55.070 -0.952 RESID 20 (E): CB 33.513 33.513 31.476 2.037 RESID 21 (P): HA 4.607 4.607 4.532 0.075 RESID 21 (P): CA 62.630 62.630 62.522 0.108 RESID 21 (P): CB 34.790 34.790 32.416 2.374 RESID 22 (V): N 119.998 119.998 120.144 -0.146 RESID 22 (V): HA 4.017 4.017 3.930 0.087 RESID 22 (V): CA 62.374 62.374 63.505 -1.131 RESID 22 (V): CB 32.937 32.937 32.148 0.789 RESID 23 (L): N 128.343 128.343 124.043 4.300 RESID 23 (L): HA 4.447 4.447 4.622 -0.175 RESID 23 (L): CA 54.190 54.190 54.070 0.120 RESID 23 (L): CB 42.828 42.828 42.703 0.125 RESID 24 (Q): N 117.971 117.971 118.556 -0.585 RESID 24 (Q): HA 4.260 4.260 4.357 -0.097 RESID 24 (Q): CA 55.598 55.598 55.891 -0.293 RESID 24 (Q): CB 30.104 30.104 29.592 0.512 RESID 25 (D): N 117.501 117.501 117.909 -0.408 RESID 25 (D): HA 4.206 4.206 4.457 -0.251 RESID 25 (D): CA 55.769 55.769 55.714 0.056 RESID 25 (D): CB 39.962 39.962 40.211 -0.249 RESID 26 (D): N 112.782 112.782 114.043 -1.261 RESID 26 (D): HA 4.335 4.335 4.215 0.120 RESID 26 (D): CA 55.159 55.159 55.580 -0.421 RESID 26 (D): CB 39.737 39.737 39.948 -0.211 RESID 27 (F): N 118.623 118.623 118.860 -0.237 RESID 27 (F): HA 4.427 4.427 4.308 0.119 RESID 27 (F): CA 58.011 58.011 59.668 -1.657 RESID 27 (F): CB 40.533 40.533 39.846 0.687 RESID 28 (V): N 119.117 119.117 119.243 -0.126 RESID 28 (V): HA 4.500 4.500 4.414 0.086 RESID 28 (V): CA 60.900 60.900 59.681 1.219 RESID 28 (V): CB 36.175 36.175 34.968 1.208 RESID 29 (T): N 124.304 124.304 120.533 3.771 RESID 29 (T): HA 5.212 5.212 5.130 0.082 RESID 29 (T): CA 62.051 62.051 61.369 0.682 RESID 29 (T): CB 70.541 70.541 71.491 -0.950 RESID 30 (C): N 123.969 123.969 122.453 1.516 RESID 30 (C): HA 5.581 5.581 4.980 0.601 RESID 30 (C): CA 56.066 56.066 57.688 -1.622 RESID 30 (C): CB 31.010 31.010 29.873 1.137 RESID 31 (Y): N 125.131 125.131 125.239 -0.108 RESID 31 (Y): HA 5.165 5.165 5.344 -0.179 RESID 31 (Y): CA 57.270 57.270 56.706 0.564 RESID 31 (Y): CB 43.631 43.631 41.481 2.150 RESID 32 (T): N 118.682 118.682 117.241 1.441 RESID 32 (T): HA 5.122 5.122 4.866 0.256 RESID 32 (T): CA 61.828 61.828 60.759 1.069 RESID 32 (T): CB 70.848 70.848 71.420 -0.572 RESID 33 (F): N 123.161 123.161 121.868 1.293 RESID 33 (F): HA 4.844 4.844 4.906 -0.062 RESID 33 (F): CA 57.983 57.983 56.515 1.468 RESID 33 (F): CB 40.905 40.905 40.746 0.159 RESID 34 (N): N 119.699 119.699 122.287 -2.588 RESID 34 (N): HA 5.355 5.355 4.816 0.539 RESID 34 (N): CA 52.483 52.483 53.397 -0.914 RESID 34 (N): CB 41.443 41.443 40.061 1.382 RESID 35 (A): N 128.044 128.044 120.615 7.429 RESID 35 (A): HA 4.167 4.167 4.242 -0.075 RESID 35 (A): CA 54.814 54.814 54.401 0.413 RESID 35 (A): CB 18.405 18.405 19.130 -0.725 RESID 36 (D): N 116.944 116.944 113.055 3.889 RESID 36 (D): HA 4.437 4.437 4.714 -0.277 RESID 36 (D): CA 53.395 53.395 54.861 -1.466 RESID 36 (D): CB 39.512 39.512 41.523 -2.011 RESID 37 (K): N 108.202 108.202 119.185 -10.983 RESID 37 (K): HA 3.264 3.264 4.171 -0.907 RESID 37 (K): CA 59.074 59.074 58.233 0.841 RESID 37 (K): CB 27.597 27.597 32.904 -5.307 RESID 38 (T): N 107.877 107.877 105.389 2.488 RESID 38 (T): HA 5.403 5.403 5.203 0.200 RESID 38 (T): CA 61.011 61.011 60.038 0.973 RESID 38 (T): CB 72.829 72.829 71.816 1.013 RESID 39 (Y): N 117.837 117.837 118.301 -0.464 RESID 39 (Y): HA 5.714 5.714 5.538 0.176 RESID 39 (Y): CA 55.742 55.742 55.243 0.499 RESID 39 (Y): CB 43.579 43.579 41.565 2.014 RESID 40 (E): N 118.677 118.677 118.105 0.572 RESID 40 (E): HA 5.253 5.253 5.275 -0.022 RESID 40 (E): CA 54.059 54.059 54.610 -0.551 RESID 40 (E): CB 34.955 34.955 34.208 0.747 RESID 41 (V): N 121.838 121.838 122.309 -0.471 RESID 41 (V): HA 5.159 5.159 4.681 0.478 RESID 41 (V): CA 59.540 59.540 59.896 -0.356 RESID 41 (V): CB 35.324 35.324 35.801 -0.477 RESID 42 (Y): N 126.740 126.740 122.988 3.752 RESID 42 (Y): HA 4.815 4.815 4.952 -0.137 RESID 42 (Y): CA 56.841 56.841 55.607 1.234 RESID 42 (Y): CB 42.293 42.293 40.321 1.972 RESID 43 (T): N 122.111 122.111 116.036 6.075 RESID 43 (T): HA 5.126 5.126 5.075 0.051 RESID 43 (T): CA 60.915 60.915 59.923 0.992 RESID 43 (T): CB 70.667 70.667 71.058 -0.391 RESID 44 (G): N 112.123 112.123 112.960 -0.837 RESID 44 (G): CA 45.038 45.038 45.208 -0.170 RESID 45 (S): N 118.181 118.181 116.347 1.834 RESID 45 (S): HA 4.736 4.736 4.365 0.371 RESID 45 (S): CA 55.721 55.721 58.225 -2.504 RESID 45 (S): CB 64.234 64.234 62.807 1.427 RESID 46 (P): HA 4.278 4.278 4.316 -0.038 RESID 46 (P): CA 64.903 64.903 64.199 0.704 RESID 46 (P): CB 32.100 32.100 32.036 0.064 RESID 47 (L): N 115.053 115.053 119.688 -4.635 RESID 47 (L): HA 4.276 4.276 4.227 0.049 RESID 47 (L): CA 54.820 54.820 56.483 -1.663 RESID 47 (L): CB 42.497 42.497 41.638 0.859 RESID 48 (S): N 114.930 114.930 111.988 2.942 RESID 48 (S): HA 4.418 4.418 4.571 -0.153 RESID 48 (S): CA 57.896 57.896 57.467 0.429 RESID 48 (S): CB 64.328 64.328 65.063 -0.735 RESID 49 (N): N 121.801 121.801 119.994 1.807 RESID 49 (N): HA 4.683 4.683 4.825 -0.142 RESID 49 (N): CA 53.247 53.247 53.128 0.119 RESID 49 (N): CB 39.147 39.147 39.552 -0.405 RESID 50 (G): N 108.685 108.685 110.083 -1.398 RESID 50 (G): CA 45.049 45.049 45.328 -0.279 RESID 51 (V): N 121.162 121.162 121.066 0.096 RESID 51 (V): HA 4.394 4.394 4.365 0.029 RESID 51 (V): CA 59.658 59.658 59.682 -0.024 RESID 51 (V): CB 33.484 33.484 32.284 1.200 RESID 52 (P): HA 4.661 4.661 4.247 0.414 RESID 52 (P): CA 62.893 62.893 62.105 0.788 RESID 52 (P): CB 32.896 32.896 32.822 0.074 RESID 53 (F): N 123.537 123.537 120.403 3.134 RESID 53 (F): HA 4.578 4.578 4.215 0.363 RESID 53 (F): CA 57.762 57.762 59.514 -1.752 RESID 53 (F): CB 40.652 40.652 39.967 0.685 RESID 54 (R): N 124.570 124.570 127.453 -2.883 RESID 54 (R): HA 4.894 4.894 4.612 0.282 RESID 54 (R): CA 54.601 54.601 54.265 0.336 RESID 54 (R): CB 33.401 33.401 31.885 1.516 RESID 55 (G): N 107.998 107.998 110.183 -2.185 RESID 55 (G): CA 45.542 45.542 43.886 1.656 RESID 56 (T): N 114.021 114.021 114.004 0.017 RESID 56 (T): HA 5.777 5.777 5.094 0.683 RESID 56 (T): CA 60.409 60.409 60.486 -0.077 RESID 56 (T): CB 72.641 72.641 71.843 0.798 RESID 57 (Y): N 115.684 115.684 118.471 -2.787 RESID 57 (Y): HA 6.256 6.256 5.488 0.768 RESID 57 (Y): CA 55.645 55.645 55.997 -0.352 RESID 57 (Y): CB 43.352 43.352 41.717 1.635 RESID 58 (I): N 118.048 118.048 121.527 -3.479 RESID 58 (I): HA 4.355 4.355 4.265 0.090 RESID 58 (I): CA 60.009 60.009 59.972 0.037 RESID 58 (I): CB 42.925 42.925 42.185 0.740 RESID 59 (I): N 124.887 124.887 124.470 0.417 RESID 59 (I): HA 5.004 5.004 4.351 0.653 RESID 59 (I): CA 58.275 58.275 59.990 -1.715 RESID 59 (I): CB 40.709 40.709 36.319 4.390 RESID 60 (S): N 122.768 122.768 113.100 9.668 RESID 60 (S): HA 4.835 4.835 4.727 0.108 RESID 60 (S): CA 55.735 55.735 57.730 -1.995 RESID 60 (S): CB 63.250 63.250 65.951 -2.701 RESID 61 (L): N 129.303 129.303 122.507 6.796 RESID 61 (L): HA 3.846 3.846 4.579 -0.733 RESID 61 (L): CA 58.659 58.659 55.994 2.665 RESID 61 (L): CB 41.962 41.962 42.157 -0.195 RESID 62 (D): N 118.454 118.454 118.005 0.449 RESID 62 (D): HA 4.303 4.303 4.803 -0.500 RESID 62 (D): CA 57.114 57.114 54.823 2.291 RESID 62 (D): CB 40.178 40.178 42.376 -2.198 RESID 63 (E): N 115.083 115.083 121.044 -5.961 RESID 63 (E): HA 4.231 4.231 4.478 -0.247 RESID 63 (E): CA 55.915 55.915 55.880 0.035 RESID 63 (E): CB 31.398 31.398 30.582 0.816 RESID 64 (K): N 117.578 117.578 119.492 -1.914 RESID 65 (L): N 119.527 119.527 118.236 1.291 RESID 65 (L): HA 5.150 5.150 4.629 0.521 RESID 65 (L): CA 53.355 53.355 53.763 -0.408 RESID 65 (L): CB 47.627 47.627 46.106 1.521 RESID 66 (I): N 123.527 123.527 122.056 1.471 RESID 66 (I): HA 5.003 5.003 5.050 -0.047 RESID 66 (I): CA 58.348 58.348 58.720 -0.372 RESID 66 (I): CB 42.093 42.093 40.978 1.115 RESID 67 (K): N 125.168 125.168 127.568 -2.400 RESID 67 (K): HA 4.407 4.407 5.019 -0.612 RESID 67 (K): CA 55.282 55.282 54.494 0.788 RESID 67 (K): CB 36.248 36.248 37.190 -0.942 RESID 68 (L): N 123.218 123.218 121.948 1.270 RESID 68 (L): HA 4.798 4.798 4.843 -0.045 RESID 68 (L): CA 54.830 54.830 53.624 1.206 RESID 68 (L): CB 40.826 40.826 42.646 -1.820 RESID 69 (Y): N 119.751 119.751 120.863 -1.112 RESID 69 (Y): HA 5.424 5.424 5.249 0.175 RESID 69 (Y): CA 57.166 57.166 56.704 0.462 RESID 69 (Y): CB 42.319 42.319 42.419 -0.100 RESID 70 (D): N 120.335 120.335 123.340 -3.005 RESID 70 (D): HA 5.042 5.042 5.295 -0.253 RESID 70 (D): CA 52.428 52.428 53.489 -1.061 RESID 70 (D): CB 42.210 42.210 42.217 -0.007 RESID 71 (K): N 117.975 117.975 120.165 -2.190 RESID 71 (K): HA 4.205 4.205 4.059 0.146 RESID 71 (K): CA 58.189 58.189 59.554 -1.365 RESID 71 (K): CB 32.224 32.224 32.159 0.065 RESID 72 (E): N 119.779 119.779 118.242 1.537 RESID 72 (E): HA 4.276 4.276 4.275 0.001 RESID 72 (E): CA 55.823 55.823 56.353 -0.530 RESID 72 (E): CB 29.639 29.639 29.104 0.535 RESID 73 (E): N 112.572 112.572 115.466 -2.894 RESID 73 (E): HA 3.606 3.606 4.190 -0.584 RESID 73 (E): CA 58.091 58.091 57.398 0.693 RESID 73 (E): CB 26.900 26.900 27.917 -1.017 RESID 74 (H): N 118.561 118.561 112.398 6.163 RESID 74 (H): HA 4.872 4.872 4.617 0.255 RESID 74 (H): CA 54.491 54.491 53.563 0.928 RESID 74 (H): CB 28.650 28.650 31.684 -3.034 RESID 75 (C): N 126.459 126.459 122.534 3.925 RESID 75 (C): HA 4.050 4.050 4.030 0.020 RESID 75 (C): CA 58.539 58.539 59.877 -1.338 RESID 75 (C): CB 26.305 26.305 26.510 -0.205 RESID 76 (T): N 123.868 123.868 119.594 4.274 RESID 76 (T): HA 4.115 4.115 4.422 -0.307 RESID 76 (T): CA 62.701 62.701 63.214 -0.513 RESID 76 (T): CB 68.451 68.451 69.879 -1.428 RESID 77 (E): N 120.185 120.185 118.655 1.530 RESID 77 (E): HA 4.175 4.175 4.650 -0.475 RESID 77 (E): CA 54.697 54.697 55.000 -0.303 RESID 77 (E): CB 34.100 34.100 34.111 -0.011 RESID 78 (Q): N 118.401 118.401 117.631 0.770 RESID 78 (Q): HA 4.697 4.697 5.184 -0.487 RESID 78 (Q): CA 53.933 53.933 54.102 -0.169 RESID 78 (Q): CB 31.842 31.842 32.263 -0.421 RESID 79 (Y): N 116.069 116.069 117.262 -1.193 RESID 79 (Y): HA 4.850 4.850 5.007 -0.157 RESID 79 (Y): CA 55.999 55.999 56.636 -0.637 RESID 79 (Y): CB 41.813 41.813 41.961 -0.148 RESID 80 (H): N 119.747 119.747 120.715 -0.968 RESID 80 (H): HA 5.173 5.173 4.703 0.470 RESID 80 (H): CA 55.121 55.121 55.701 -0.580 RESID 80 (H): CB 29.720 29.720 31.760 -2.040 RESID 81 (I): N 126.268 126.268 126.586 -0.318 RESID 81 (I): HA 4.220 4.220 3.823 0.397 RESID 81 (I): CA 61.739 61.739 61.393 0.346 RESID 81 (I): CB 38.354 38.354 36.648 1.706 RESID 82 (L): N 127.552 127.552 128.539 -0.987 RESID 82 (L): HA 4.094 4.094 4.162 -0.068 RESID 82 (L): CA 55.392 55.392 56.799 -1.407 RESID 82 (L): CB 43.115 43.115 42.308 0.807 RESID 83 (K): N 115.809 115.809 115.266 0.543 RESID 83 (K): HA 4.200 4.200 4.544 -0.344 RESID 83 (K): CA 55.693 55.693 55.486 0.207 RESID 83 (K): CB 36.922 36.922 36.212 0.710 RESID 84 (L): N 129.953 129.953 123.238 6.715 RESID 84 (L): HA 4.834 4.834 5.297 -0.463 RESID 84 (L): CA 53.614 53.614 53.956 -0.342 RESID 84 (L): CB 43.767 43.767 46.516 -2.749 RESID 85 (T): N 119.648 119.648 112.860 6.788 RESID 85 (T): HA 4.897 4.897 4.848 0.049 RESID 85 (T): CA 58.717 58.717 60.168 -1.451 RESID 85 (T): CB 72.356 72.356 70.960 1.395 RESID 86 (S): N 108.790 108.790 114.078 -5.288 RESID 86 (S): HA 4.165 4.165 4.375 -0.210 RESID 86 (S): CA 60.370 60.370 60.717 -0.347 RESID 86 (S): CB 63.258 63.258 63.332 -0.074 RESID 87 (K): N 116.161 116.161 115.190 0.971 RESID 87 (K): HA 4.514 4.514 4.418 0.096 RESID 87 (K): CA 56.479 56.479 56.320 0.159 RESID 87 (K): CB 36.364 36.364 34.524 1.840 RESID 88 (E): N 119.485 119.485 121.341 -1.856 RESID 88 (E): HA 5.463 5.463 4.836 0.627 RESID 88 (E): CA 55.595 55.595 55.736 -0.141 RESID 88 (E): CB 35.601 35.601 33.488 2.113 RESID 89 (M): N 122.595 122.595 126.908 -4.313 RESID 89 (M): HA 4.940 4.940 4.892 0.048 RESID 89 (M): CA 53.785 53.785 54.632 -0.847 RESID 89 (M): CB 36.210 36.210 36.210 0.000 RESID 90 (K): N 124.449 124.449 127.562 -3.113 RESID 90 (K): HA 4.795 4.795 4.798 -0.003 RESID 90 (K): CA 55.353 55.353 55.397 -0.043 RESID 90 (K): CB 36.763 36.763 33.213 3.550 RESID 91 (W): N 125.457 125.457 127.584 -2.127 RESID 91 (W): HA 5.514 5.514 4.941 0.573 RESID 91 (W): CA 52.510 52.510 55.989 -3.479 RESID 91 (W): CB 34.752 34.752 29.809 4.943 RESID 92 (E): N 123.111 123.111 126.362 -3.251 RESID 92 (E): HA 4.875 4.875 4.348 0.527 RESID 92 (E): C 176.109 176.109 176.790 -0.681 RESID 92 (E): CA 53.610 53.610 55.933 -2.323 RESID 92 (E): CB 33.384 33.384 32.311 1.073 RESID 93 (N): N 126.757 126.757 124.608 2.149 RESID 93 (N): HA 4.403 4.403 4.400 0.003 RESID 93 (N): CA 54.992 54.992 56.275 -1.283 RESID 93 (N): CB 37.603 37.603 38.607 -1.004 RESID 94 (A): N 130.509 130.509 119.572 10.937 RESID 94 (A): HA 4.205 4.205 3.986 0.219 RESID 94 (A): CA 52.062 52.062 53.938 -1.876 RESID 94 (A): CB 19.010 19.010 16.779 2.231 RESID 95 (S): N 114.601 114.601 115.427 -0.826 RESID 95 (S): HA 4.545 4.545 4.895 -0.350 RESID 95 (S): CA 54.544 54.544 54.005 0.539 RESID 95 (S): CB 63.081 63.081 63.064 0.017 RESID 96 (P): HA 4.304 4.304 4.594 -0.290 RESID 96 (P): CA 64.589 64.589 64.018 0.571 RESID 96 (P): CB 32.258 32.258 31.808 0.450 RESID 97 (K): N 118.117 118.117 116.580 1.537 RESID 97 (K): HA 4.148 4.148 4.100 0.048 RESID 97 (K): CA 57.447 57.447 58.314 -0.867 RESID 97 (K): CB 31.991 31.991 31.569 0.422 RESID 98 (D): N 119.820 119.820 118.939 0.881 RESID 98 (D): HA 4.325 4.325 4.521 -0.196 RESID 98 (D): CA 54.598 54.598 54.695 -0.097 RESID 98 (D): CB 40.782 40.782 41.519 -0.737 RESID 99 (G): N 107.593 107.593 109.253 -1.660 RESID 99 (G): CA 45.636 45.636 45.377 0.259 RESID 100 (N): N 119.859 119.859 121.234 -1.375 RESID 100 (N): HA 4.720 4.720 5.073 -0.353 RESID 100 (N): C 175.832 175.832 175.619 0.213 RESID 100 (N): CA 53.853 53.853 51.831 2.022 RESID 100 (N): CB 38.772 38.772 40.825 -2.053 RESID 101 (S): N 117.380 117.380 114.784 2.596 RESID 101 (S): HA 4.533 4.533 4.512 0.021 RESID 101 (S): C 175.075 175.075 174.378 0.697 RESID 101 (S): CA 57.658 57.658 58.706 -1.048 RESID 101 (S): CB 64.927 64.927 64.195 0.732 RESID 102 (D): N 123.193 123.193 116.638 6.555 RESID 102 (D): HA 4.606 4.606 5.177 -0.571 RESID 102 (D): C 177.297 177.297 175.829 1.468 RESID 102 (D): CA 55.558 55.558 53.308 2.250 RESID 102 (D): CB 40.668 40.668 41.499 -0.831 RESID 103 (K): N 117.188 117.188 120.789 -3.601 RESID 103 (K): HA 5.397 5.397 4.658 0.739 RESID 103 (K): CA 55.561 55.561 55.226 0.335 RESID 103 (K): CB 39.951 39.951 34.051 5.900 RESID 104 (R): N 122.088 122.088 121.499 0.589 RESID 104 (R): HA 4.808 4.808 4.805 0.003 RESID 104 (R): C 174.517 174.517 175.116 -0.599 RESID 104 (R): CA 55.684 55.684 54.592 1.092 RESID 104 (R): CB 33.949 33.949 31.071 2.878 RESID 105 (L): N 126.226 126.226 127.483 -1.257 RESID 105 (L): HA 5.489 5.489 4.479 1.010 RESID 105 (L): CA 55.142 55.142 55.958 -0.816 RESID 105 (L): CB 45.852 45.852 42.330 3.522 RESID 106 (E): N 120.408 120.408 124.181 -3.773 RESID 106 (E): HA 5.345 5.345 4.908 0.437 RESID 106 (E): CA 54.248 54.248 54.750 -0.502 RESID 106 (E): CB 34.552 34.552 30.421 4.131 RESID 107 (K): N 127.864 127.864 119.041 8.823 RESID 107 (K): HA 3.474 3.474 3.397 0.077 RESID 107 (K): CA 56.904 56.904 57.563 -0.659 RESID 107 (K): CB 32.373 32.373 31.895 0.478 RESID 108 (Y): N 127.870 127.870 121.913 5.957 RESID 108 (Y): HA 4.441 4.441 4.536 -0.095 RESID 108 (Y): CA 57.519 57.519 56.692 0.827 RESID 108 (Y): CB 40.123 40.123 38.581 1.542 RESID 109 (N): N 123.534 123.534 125.596 -2.062 RESID 109 (N): HA 4.576 4.576 4.271 0.305 RESID 109 (N): CA 53.020 53.020 53.556 -0.536 RESID 109 (N): CB 40.596 40.596 38.118 2.478 N HA C CA CB H RESID 3 (E): 0.954 -0.173 ----- 1.117 -0.431 ----- RESID 4 (D): -0.096 0.083 ----- -0.886 1.647 ----- RESID 5 (D): 2.382 -0.226 ----- -0.155 -1.333 ----- RESID 6 (K): 2.008 -0.457 ----- 0.767 -2.579 ----- RESID 7 (V): -0.669 -0.047 ----- -0.542 1.584 ----- RESID 8 (E): 1.774 0.073 ----- -0.869 -2.973 ----- RESID 9 (I): 1.515 -0.365 ----- -0.947 -0.535 ----- RESID 10 (P): ----- -0.016 ----- 0.915 0.476 ----- RESID 11 (Q): -3.960 0.002 -2.271 -2.604 0.045 ----- RESID 12 (L): -2.858 -0.174 ----- 0.427 1.539 ----- RESID 13 (V): -2.456 -0.413 ----- 0.723 1.810 ----- RESID 14 (G): 8.169 ----- ----- -0.958 ----- ----- RESID 15 (K): 1.859 0.336 ----- 0.168 0.234 ----- RESID 16 (W): 2.826 -0.023 ----- -1.175 2.283 ----- RESID 17 (I): -2.165 0.256 ----- -1.241 -0.036 ----- RESID 18 (V): -2.107 -0.123 ----- 0.383 0.515 ----- RESID 19 (K): 8.108 0.213 ----- -1.952 2.399 ----- RESID 20 (E): -1.456 -0.191 ----- -0.952 2.037 ----- RESID 21 (P): ----- 0.075 ----- 0.108 2.374 ----- RESID 22 (V): -0.146 0.087 ----- -1.131 0.789 ----- RESID 23 (L): 4.300 -0.175 ----- 0.120 0.125 ----- RESID 24 (Q): -0.585 -0.097 ----- -0.293 0.512 ----- RESID 25 (D): -0.408 -0.251 ----- 0.056 -0.249 ----- RESID 26 (D): -1.261 0.120 ----- -0.421 -0.211 ----- RESID 27 (F): -0.237 0.119 ----- -1.657 0.687 ----- RESID 28 (V): -0.126 0.086 ----- 1.219 1.208 ----- RESID 29 (T): 3.771 0.082 ----- 0.682 -0.950 ----- RESID 30 (C): 1.516 0.601 ----- -1.622 1.137 ----- RESID 31 (Y): -0.108 -0.179 ----- 0.564 2.150 ----- RESID 32 (T): 1.441 0.256 ----- 1.069 -0.572 ----- RESID 33 (F): 1.293 -0.062 ----- 1.468 0.159 ----- RESID 34 (N): -2.588 0.539 ----- -0.914 1.382 ----- RESID 35 (A): 7.429 -0.075 ----- 0.413 -0.725 ----- RESID 36 (D): 3.889 -0.277 ----- -1.466 -2.011 ----- RESID 37 (K): -10.983 -0.907 ----- 0.841 -5.307 ----- RESID 38 (T): 2.488 0.200 ----- 0.973 1.013 ----- RESID 39 (Y): -0.464 0.176 ----- 0.499 2.014 ----- RESID 40 (E): 0.572 -0.022 ----- -0.551 0.747 ----- RESID 41 (V): -0.471 0.478 ----- -0.356 -0.477 ----- RESID 42 (Y): 3.752 -0.137 ----- 1.234 1.972 ----- RESID 43 (T): 6.075 0.051 ----- 0.992 -0.391 ----- RESID 44 (G): -0.837 ----- ----- -0.170 ----- ----- RESID 45 (S): 1.834 0.371 ----- -2.504 1.427 ----- RESID 46 (P): ----- -0.038 ----- 0.704 0.064 ----- RESID 47 (L): -4.635 0.049 ----- -1.663 0.859 ----- RESID 48 (S): 2.942 -0.153 ----- 0.429 -0.735 ----- RESID 49 (N): 1.807 -0.142 ----- 0.119 -0.405 ----- RESID 50 (G): -1.398 ----- ----- -0.279 ----- ----- RESID 51 (V): 0.096 0.029 ----- -0.024 1.200 ----- RESID 52 (P): ----- 0.414 ----- 0.788 0.074 ----- RESID 53 (F): 3.134 0.363 ----- -1.752 0.685 ----- RESID 54 (R): -2.883 0.282 ----- 0.336 1.516 ----- RESID 55 (G): -2.185 ----- ----- 1.656 ----- ----- RESID 56 (T): 0.017 0.683 ----- -0.077 0.798 ----- RESID 57 (Y): -2.787 0.768 ----- -0.352 1.635 ----- RESID 58 (I): -3.479 0.090 ----- 0.037 0.740 ----- RESID 59 (I): 0.417 0.653 ----- -1.715 4.390 ----- RESID 60 (S): 9.668 0.108 ----- -1.995 -2.701 ----- RESID 61 (L): 6.796 -0.733 ----- 2.665 -0.195 ----- RESID 62 (D): 0.449 -0.500 ----- 2.291 -2.198 ----- RESID 63 (E): -5.961 -0.247 ----- 0.035 0.816 ----- RESID 64 (K): -1.914 ----- ----- ----- ----- ----- RESID 65 (L): 1.291 0.521 ----- -0.408 1.521 ----- RESID 66 (I): 1.471 -0.047 ----- -0.372 1.115 ----- RESID 67 (K): -2.400 -0.612 ----- 0.788 -0.942 ----- RESID 68 (L): 1.270 -0.045 ----- 1.206 -1.820 ----- RESID 69 (Y): -1.112 0.175 ----- 0.462 -0.100 ----- RESID 70 (D): -3.005 -0.253 ----- -1.061 -0.007 ----- RESID 71 (K): -2.190 0.146 ----- -1.365 0.065 ----- RESID 72 (E): 1.537 0.001 ----- -0.530 0.535 ----- RESID 73 (E): -2.894 -0.584 ----- 0.693 -1.017 ----- RESID 74 (H): 6.163 0.255 ----- 0.928 -3.034 ----- RESID 75 (C): 3.925 0.020 ----- -1.338 -0.205 ----- RESID 76 (T): 4.274 -0.307 ----- -0.513 -1.428 ----- RESID 77 (E): 1.530 -0.475 ----- -0.303 -0.011 ----- RESID 78 (Q): 0.770 -0.487 ----- -0.169 -0.421 ----- RESID 79 (Y): -1.193 -0.157 ----- -0.637 -0.148 ----- RESID 80 (H): -0.968 0.470 ----- -0.580 -2.040 ----- RESID 81 (I): -0.318 0.397 ----- 0.346 1.706 ----- RESID 82 (L): -0.987 -0.068 ----- -1.407 0.807 ----- RESID 83 (K): 0.543 -0.344 ----- 0.207 0.710 ----- RESID 84 (L): 6.715 -0.463 ----- -0.342 -2.749 ----- RESID 85 (T): 6.788 0.049 ----- -1.451 1.395 ----- RESID 86 (S): -5.288 -0.210 ----- -0.347 -0.074 ----- RESID 87 (K): 0.971 0.096 ----- 0.159 1.840 ----- RESID 88 (E): -1.856 0.627 ----- -0.141 2.113 ----- RESID 89 (M): -4.313 0.048 ----- -0.847 0.000 ----- RESID 90 (K): -3.113 -0.003 ----- -0.043 3.550 ----- RESID 91 (W): -2.127 0.573 ----- -3.479 4.943 ----- RESID 92 (E): -3.251 0.527 -0.681 -2.323 1.073 ----- RESID 93 (N): 2.149 0.003 ----- -1.283 -1.004 ----- RESID 94 (A): 10.937 0.219 ----- -1.876 2.231 ----- RESID 95 (S): -0.826 -0.350 ----- 0.539 0.017 ----- RESID 96 (P): ----- -0.290 ----- 0.571 0.450 ----- RESID 97 (K): 1.537 0.048 ----- -0.867 0.422 ----- RESID 98 (D): 0.881 -0.196 ----- -0.097 -0.737 ----- RESID 99 (G): -1.660 ----- ----- 0.259 ----- ----- RESID 100 (N): -1.375 -0.353 0.213 2.022 -2.053 ----- RESID 101 (S): 2.596 0.021 0.697 -1.048 0.732 ----- RESID 102 (D): 6.555 -0.571 1.468 2.250 -0.831 ----- RESID 103 (K): -3.601 0.739 ----- 0.335 5.900 ----- RESID 104 (R): 0.589 0.003 -0.599 1.092 2.878 ----- RESID 105 (L): -1.257 1.010 ----- -0.816 3.522 ----- RESID 106 (E): -3.773 0.437 ----- -0.502 4.131 ----- RESID 107 (K): 8.823 0.077 ----- -0.659 0.478 ----- RESID 108 (Y): 5.957 -0.095 ----- 0.827 1.542 ----- RESID 109 (N): -2.062 0.305 ----- -0.536 2.478 ----- DATA CS_STAT_INFO N RMS: 3.666 ppm Count: 102 Average Difference: -0.605 +/- 3.634 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 102 Average Difference: -0.020 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 6 Average Difference: 0.196 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 107 Average Difference: 0.181 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.801 ppm Count: 102 Average Difference: -0.445 +/- 1.754 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.408 0.112 RESID 2 (D): CA 55.206 55.206 54.630 0.576 RESID 2 (D): CB 41.225 41.225 41.101 0.124 RESID 3 (E): N 119.869 119.869 120.664 -0.795 RESID 3 (E): HA 4.199 4.199 4.428 -0.229 RESID 3 (E): CA 57.029 57.029 56.409 0.620 RESID 3 (E): CB 29.820 29.820 30.138 -0.318 RESID 4 (D): N 119.650 119.650 120.904 -1.254 RESID 4 (D): HA 4.440 4.440 4.717 -0.277 RESID 4 (D): CA 55.118 55.118 53.720 1.398 RESID 4 (D): CB 41.245 41.245 41.279 -0.034 RESID 5 (D): N 119.339 119.339 118.825 0.514 RESID 5 (D): HA 4.630 4.630 4.276 0.354 RESID 5 (D): CA 53.761 53.761 55.022 -1.260 RESID 5 (D): CB 40.866 40.866 39.999 0.867 RESID 6 (K): N 121.265 121.265 113.742 7.523 RESID 6 (K): HA 4.217 4.217 3.949 0.268 RESID 6 (K): CA 56.109 56.109 56.851 -0.742 RESID 6 (K): CB 33.916 33.916 31.516 2.400 RESID 7 (V): N 122.743 122.743 120.741 2.002 RESID 7 (V): HA 4.051 4.051 4.513 -0.462 RESID 7 (V): CA 62.504 62.504 61.362 1.142 RESID 7 (V): CB 33.738 33.738 32.165 1.573 RESID 8 (E): N 129.254 129.254 127.586 1.668 RESID 8 (E): HA 4.604 4.604 4.508 0.096 RESID 8 (E): CA 54.083 54.083 56.033 -1.950 RESID 8 (E): CB 30.047 30.047 31.750 -1.703 RESID 9 (I): N 123.662 123.662 122.487 1.175 RESID 9 (I): HA 3.819 3.819 4.171 -0.352 RESID 9 (I): CA 63.426 63.426 64.514 -1.088 RESID 9 (I): CB 34.840 34.840 36.797 -1.957 RESID 10 (P): HA 4.338 4.338 4.349 -0.011 RESID 10 (P): CA 65.786 65.786 64.775 1.011 RESID 10 (P): CB 31.859 31.859 31.244 0.615 RESID 11 (Q): N 112.602 112.602 118.903 -6.301 RESID 11 (Q): HA 4.222 4.222 4.163 0.059 RESID 11 (Q): C 176.461 176.461 178.121 -1.660 RESID 11 (Q): CA 55.805 55.805 58.225 -2.420 RESID 11 (Q): CB 27.861 27.861 27.808 0.053 RESID 12 (L): N 119.555 119.555 121.893 -2.338 RESID 12 (L): HA 3.908 3.908 4.091 -0.183 RESID 12 (L): CA 58.115 58.115 57.950 0.166 RESID 12 (L): CB 43.303 43.303 41.873 1.430 RESID 13 (V): N 112.720 112.720 115.500 -2.780 RESID 13 (V): HA 3.752 3.752 3.926 -0.174 RESID 13 (V): CA 64.717 64.717 64.173 0.544 RESID 13 (V): CB 32.029 32.029 30.356 1.673 RESID 14 (G): N 116.042 116.042 107.493 8.549 RESID 14 (G): CA 43.751 43.751 44.253 -0.502 RESID 15 (K): N 120.788 120.788 120.204 0.584 RESID 15 (K): HA 5.185 5.185 4.256 0.929 RESID 15 (K): CA 55.797 55.797 56.414 -0.617 RESID 15 (K): CB 35.159 35.159 33.513 1.646 RESID 16 (W): N 123.983 123.983 120.690 3.293 RESID 16 (W): HA 4.915 4.915 4.959 -0.044 RESID 16 (W): CA 55.800 55.800 56.317 -0.517 RESID 16 (W): CB 34.179 34.179 33.002 1.177 RESID 17 (I): N 122.229 122.229 121.304 0.925 RESID 17 (I): HA 4.892 4.892 4.801 0.091 RESID 17 (I): CA 58.782 58.782 59.374 -0.592 RESID 17 (I): CB 40.584 40.584 41.988 -1.404 RESID 18 (V): N 126.326 126.326 126.066 0.260 RESID 18 (V): HA 3.841 3.841 4.109 -0.268 RESID 18 (V): CA 64.643 64.643 62.792 1.851 RESID 18 (V): CB 31.568 31.568 32.427 -0.859 RESID 19 (K): N 129.061 129.061 121.832 7.229 RESID 19 (K): HA 4.456 4.456 4.285 0.171 RESID 19 (K): CA 54.524 54.524 56.816 -2.292 RESID 19 (K): CB 33.173 33.173 30.893 2.280 RESID 20 (E): N 118.305 118.305 119.588 -1.283 RESID 20 (E): HA 4.390 4.390 4.597 -0.207 RESID 20 (E): CA 54.118 54.118 54.327 -0.209 RESID 20 (E): CB 33.513 33.513 31.947 1.567 RESID 21 (P): HA 4.607 4.607 4.472 0.135 RESID 21 (P): CA 62.630 62.630 62.830 -0.200 RESID 21 (P): CB 34.790 34.790 32.101 2.689 RESID 22 (V): N 119.998 119.998 120.074 -0.076 RESID 22 (V): HA 4.017 4.017 4.008 0.009 RESID 22 (V): CA 62.374 62.374 63.112 -0.738 RESID 22 (V): CB 32.937 32.937 32.136 0.801 RESID 23 (L): N 128.343 128.343 124.734 3.609 RESID 23 (L): HA 4.447 4.447 4.698 -0.251 RESID 23 (L): CA 54.190 54.190 54.633 -0.443 RESID 23 (L): CB 42.828 42.828 42.871 -0.043 RESID 24 (Q): N 117.971 117.971 117.706 0.265 RESID 24 (Q): HA 4.260 4.260 4.417 -0.157 RESID 24 (Q): CA 55.598 55.598 55.154 0.444 RESID 24 (Q): CB 30.104 30.104 29.716 0.388 RESID 25 (D): N 117.501 117.501 118.732 -1.231 RESID 25 (D): HA 4.206 4.206 4.366 -0.160 RESID 25 (D): CA 55.769 55.769 55.151 0.618 RESID 25 (D): CB 39.962 39.962 40.096 -0.134 RESID 26 (D): N 112.782 112.782 113.877 -1.095 RESID 26 (D): HA 4.335 4.335 4.322 0.013 RESID 26 (D): CA 55.159 55.159 55.576 -0.417 RESID 26 (D): CB 39.737 39.737 40.225 -0.488 RESID 27 (F): N 118.623 118.623 120.564 -1.941 RESID 27 (F): HA 4.427 4.427 4.384 0.043 RESID 27 (F): CA 58.011 58.011 58.630 -0.619 RESID 27 (F): CB 40.533 40.533 38.079 2.454 RESID 28 (V): N 119.117 119.117 120.818 -1.701 RESID 28 (V): HA 4.500 4.500 4.742 -0.242 RESID 28 (V): CA 60.900 60.900 59.559 1.341 RESID 28 (V): CB 36.175 36.175 34.914 1.261 RESID 29 (T): N 124.304 124.304 117.246 7.058 RESID 29 (T): HA 5.212 5.212 5.107 0.105 RESID 29 (T): CA 62.051 62.051 61.840 0.211 RESID 29 (T): CB 70.541 70.541 71.963 -1.423 RESID 30 (C): N 123.969 123.969 122.870 1.099 RESID 30 (C): HA 5.581 5.581 5.288 0.293 RESID 30 (C): CA 56.066 56.066 56.262 -0.196 RESID 30 (C): CB 31.010 31.010 29.239 1.771 RESID 31 (Y): N 125.131 125.131 124.704 0.427 RESID 31 (Y): HA 5.165 5.165 4.566 0.599 RESID 31 (Y): CA 57.270 57.270 57.327 -0.057 RESID 31 (Y): CB 43.631 43.631 37.192 6.439 RESID 32 (T): N 118.682 118.682 121.640 -2.958 RESID 32 (T): HA 5.122 5.122 4.348 0.774 RESID 32 (T): CA 61.828 61.828 63.117 -1.289 RESID 32 (T): CB 70.848 70.848 68.474 2.374 RESID 33 (F): N 123.161 123.161 127.371 -4.210 RESID 33 (F): HA 4.844 4.844 4.482 0.362 RESID 33 (F): CA 57.983 57.983 59.285 -1.302 RESID 33 (F): CB 40.905 40.905 39.619 1.286 RESID 34 (N): N 119.699 119.699 118.225 1.474 RESID 34 (N): HA 5.355 5.355 4.991 0.364 RESID 34 (N): CA 52.483 52.483 51.629 0.854 RESID 34 (N): CB 41.443 41.443 41.847 -0.404 RESID 35 (A): N 128.044 128.044 121.612 6.432 RESID 35 (A): HA 4.167 4.167 4.185 -0.018 RESID 35 (A): CA 54.814 54.814 54.801 0.013 RESID 35 (A): CB 18.405 18.405 19.266 -0.861 RESID 36 (D): N 116.944 116.944 112.183 4.761 RESID 36 (D): HA 4.437 4.437 4.694 -0.257 RESID 36 (D): CA 53.395 53.395 54.540 -1.145 RESID 36 (D): CB 39.512 39.512 41.328 -1.816 RESID 37 (K): N 108.202 108.202 120.324 -12.122 RESID 37 (K): HA 3.264 3.264 4.252 -0.988 RESID 37 (K): CA 59.074 59.074 57.657 1.417 RESID 37 (K): CB 27.597 27.597 32.958 -5.361 RESID 38 (T): N 107.877 107.877 108.966 -1.089 RESID 38 (T): HA 5.403 5.403 4.840 0.563 RESID 38 (T): CA 61.011 61.011 60.721 0.290 RESID 38 (T): CB 72.829 72.829 71.352 1.477 RESID 39 (Y): N 117.837 117.837 116.836 1.001 RESID 39 (Y): HA 5.714 5.714 5.283 0.431 RESID 39 (Y): CA 55.742 55.742 55.263 0.479 RESID 39 (Y): CB 43.579 43.579 41.204 2.375 RESID 40 (E): N 118.677 118.677 119.238 -0.561 RESID 40 (E): HA 5.253 5.253 5.089 0.164 RESID 40 (E): CA 54.059 54.059 56.319 -2.260 RESID 40 (E): CB 34.955 34.955 33.545 1.410 RESID 41 (V): N 121.838 121.838 122.033 -0.195 RESID 41 (V): HA 5.159 5.159 5.004 0.155 RESID 41 (V): CA 59.540 59.540 60.539 -0.999 RESID 41 (V): CB 35.324 35.324 35.947 -0.623 RESID 42 (Y): N 126.740 126.740 119.377 7.363 RESID 42 (Y): HA 4.815 4.815 4.684 0.131 RESID 42 (Y): CA 56.841 56.841 58.365 -1.524 RESID 42 (Y): CB 42.293 42.293 40.908 1.385 RESID 43 (T): N 122.111 122.111 121.920 0.191 RESID 43 (T): HA 5.126 5.126 4.637 0.489 RESID 43 (T): CA 60.915 60.915 60.936 -0.021 RESID 43 (T): CB 70.667 70.667 70.192 0.475 RESID 44 (G): N 112.123 112.123 114.764 -2.641 RESID 44 (G): CA 45.038 45.038 44.433 0.605 RESID 45 (S): N 118.181 118.181 115.515 2.666 RESID 45 (S): HA 4.736 4.736 4.523 0.213 RESID 45 (S): CA 55.721 55.721 57.315 -1.594 RESID 45 (S): CB 64.234 64.234 64.026 0.208 RESID 46 (P): HA 4.278 4.278 4.610 -0.332 RESID 46 (P): CA 64.903 64.903 63.861 1.042 RESID 46 (P): CB 32.100 32.100 32.110 -0.010 RESID 47 (L): N 115.053 115.053 120.006 -4.953 RESID 47 (L): HA 4.276 4.276 4.410 -0.134 RESID 47 (L): CA 54.820 54.820 55.820 -1.000 RESID 47 (L): CB 42.497 42.497 42.497 0.000 RESID 48 (S): N 114.930 114.930 112.537 2.393 RESID 48 (S): HA 4.418 4.418 4.502 -0.084 RESID 48 (S): CA 57.896 57.896 57.513 0.383 RESID 48 (S): CB 64.328 64.328 65.001 -0.673 RESID 49 (N): N 121.801 121.801 121.713 0.088 RESID 49 (N): HA 4.683 4.683 4.808 -0.125 RESID 49 (N): CA 53.247 53.247 53.724 -0.477 RESID 49 (N): CB 39.147 39.147 36.876 2.271 RESID 50 (G): N 108.685 108.685 108.971 -0.286 RESID 50 (G): CA 45.049 45.049 45.535 -0.486 RESID 51 (V): N 121.162 121.162 122.623 -1.461 RESID 51 (V): HA 4.394 4.394 4.435 -0.041 RESID 51 (V): CA 59.658 59.658 59.611 0.047 RESID 51 (V): CB 33.484 33.484 33.030 0.454 RESID 52 (P): HA 4.661 4.661 4.526 0.135 RESID 52 (P): CA 62.893 62.893 61.928 0.965 RESID 52 (P): CB 32.896 32.896 32.696 0.200 RESID 53 (F): N 123.537 123.537 120.866 2.671 RESID 53 (F): HA 4.578 4.578 4.308 0.270 RESID 53 (F): CA 57.762 57.762 58.334 -0.572 RESID 53 (F): CB 40.652 40.652 39.807 0.845 RESID 54 (R): N 124.570 124.570 122.407 2.163 RESID 54 (R): HA 4.894 4.894 4.796 0.098 RESID 54 (R): CA 54.601 54.601 54.662 -0.061 RESID 54 (R): CB 33.401 33.401 31.281 2.120 RESID 55 (G): N 107.998 107.998 109.518 -1.520 RESID 55 (G): CA 45.542 45.542 44.160 1.382 RESID 56 (T): N 114.021 114.021 116.851 -2.830 RESID 56 (T): HA 5.777 5.777 4.986 0.791 RESID 56 (T): CA 60.409 60.409 61.452 -1.043 RESID 56 (T): CB 72.641 72.641 71.729 0.912 RESID 57 (Y): N 115.684 115.684 122.091 -6.407 RESID 57 (Y): HA 6.256 6.256 5.388 0.868 RESID 57 (Y): CA 55.645 55.645 55.632 0.014 RESID 57 (Y): CB 43.352 43.352 40.452 2.900 RESID 58 (I): N 118.048 118.048 119.067 -1.019 RESID 58 (I): HA 4.355 4.355 4.320 0.035 RESID 58 (I): CA 60.009 60.009 60.600 -0.591 RESID 58 (I): CB 42.925 42.925 41.727 1.198 RESID 59 (I): N 124.887 124.887 124.938 -0.051 RESID 59 (I): HA 5.004 5.004 4.917 0.087 RESID 59 (I): CA 58.275 58.275 59.781 -1.506 RESID 59 (I): CB 40.709 40.709 41.952 -1.243 RESID 60 (S): N 122.768 122.768 120.180 2.588 RESID 60 (S): HA 4.835 4.835 4.779 0.056 RESID 60 (S): CA 55.735 55.735 57.167 -1.433 RESID 60 (S): CB 63.250 63.250 64.660 -1.410 RESID 61 (L): N 129.303 129.303 124.739 4.564 RESID 61 (L): HA 3.846 3.846 4.194 -0.348 RESID 61 (L): CA 58.659 58.659 57.619 1.040 RESID 61 (L): CB 41.962 41.962 41.352 0.610 RESID 62 (D): N 118.454 118.454 118.657 -0.203 RESID 62 (D): HA 4.303 4.303 4.558 -0.255 RESID 62 (D): CA 57.114 57.114 56.484 0.629 RESID 62 (D): CB 40.178 40.178 40.679 -0.501 RESID 63 (E): N 115.083 115.083 119.981 -4.898 RESID 63 (E): HA 4.231 4.231 4.251 -0.020 RESID 63 (E): CA 55.915 55.915 55.786 0.129 RESID 63 (E): CB 31.398 31.398 28.123 3.275 RESID 64 (K): N 117.578 117.578 123.189 -5.611 RESID 65 (L): N 119.527 119.527 123.315 -3.788 RESID 65 (L): HA 5.150 5.150 5.117 0.033 RESID 65 (L): CA 53.355 53.355 54.003 -0.648 RESID 65 (L): CB 47.627 47.627 46.817 0.810 RESID 66 (I): N 123.527 123.527 119.384 4.143 RESID 66 (I): HA 5.003 5.003 5.200 -0.197 RESID 66 (I): CA 58.348 58.348 59.736 -1.388 RESID 66 (I): CB 42.093 42.093 42.026 0.067 RESID 67 (K): N 125.168 125.168 125.038 0.130 RESID 67 (K): HA 4.407 4.407 5.309 -0.902 RESID 67 (K): CA 55.282 55.282 54.459 0.823 RESID 67 (K): CB 36.248 36.248 36.976 -0.728 RESID 68 (L): N 123.218 123.218 119.792 3.426 RESID 68 (L): HA 4.798 4.798 4.817 -0.019 RESID 68 (L): CA 54.830 54.830 54.504 0.326 RESID 68 (L): CB 40.826 40.826 45.411 -4.585 RESID 69 (Y): N 119.751 119.751 120.575 -0.824 RESID 69 (Y): HA 5.424 5.424 4.730 0.694 RESID 69 (Y): CA 57.166 57.166 57.649 -0.483 RESID 69 (Y): CB 42.319 42.319 41.366 0.953 RESID 70 (D): N 120.335 120.335 124.425 -4.090 RESID 70 (D): HA 5.042 5.042 4.508 0.534 RESID 70 (D): CA 52.428 52.428 52.590 -0.162 RESID 70 (D): CB 42.210 42.210 42.166 0.043 RESID 71 (K): N 117.975 117.975 117.664 0.311 RESID 71 (K): HA 4.205 4.205 4.193 0.012 RESID 71 (K): CA 58.189 58.189 58.392 -0.203 RESID 71 (K): CB 32.224 32.224 32.311 -0.087 RESID 72 (E): N 119.779 119.779 117.508 2.271 RESID 72 (E): HA 4.276 4.276 4.358 -0.082 RESID 72 (E): CA 55.823 55.823 56.166 -0.343 RESID 72 (E): CB 29.639 29.639 29.707 -0.068 RESID 73 (E): N 112.572 112.572 115.059 -2.487 RESID 73 (E): HA 3.606 3.606 4.133 -0.527 RESID 73 (E): CA 58.091 58.091 57.527 0.564 RESID 73 (E): CB 26.900 26.900 27.075 -0.175 RESID 74 (H): N 118.561 118.561 112.075 6.486 RESID 74 (H): HA 4.872 4.872 4.637 0.235 RESID 74 (H): CA 54.491 54.491 54.707 -0.216 RESID 74 (H): CB 28.650 28.650 30.051 -1.401 RESID 75 (C): N 126.459 126.459 120.942 5.517 RESID 75 (C): HA 4.050 4.050 3.577 0.473 RESID 75 (C): CA 58.539 58.539 58.803 -0.264 RESID 75 (C): CB 26.305 26.305 27.585 -1.280 RESID 76 (T): N 123.868 123.868 119.298 4.570 RESID 76 (T): HA 4.115 4.115 4.285 -0.170 RESID 76 (T): CA 62.701 62.701 64.525 -1.824 RESID 76 (T): CB 68.451 68.451 69.737 -1.287 RESID 77 (E): N 120.185 120.185 118.925 1.260 RESID 77 (E): HA 4.175 4.175 4.543 -0.368 RESID 77 (E): CA 54.697 54.697 55.767 -1.070 RESID 77 (E): CB 34.100 34.100 33.877 0.223 RESID 78 (Q): N 118.401 118.401 117.602 0.799 RESID 78 (Q): HA 4.697 4.697 5.147 -0.450 RESID 78 (Q): CA 53.933 53.933 53.791 0.142 RESID 78 (Q): CB 31.842 31.842 32.303 -0.461 RESID 79 (Y): N 116.069 116.069 117.371 -1.302 RESID 79 (Y): HA 4.850 4.850 4.895 -0.045 RESID 79 (Y): CA 55.999 55.999 56.455 -0.456 RESID 79 (Y): CB 41.813 41.813 41.906 -0.093 RESID 80 (H): N 119.747 119.747 120.329 -0.582 RESID 80 (H): HA 5.173 5.173 4.667 0.506 RESID 80 (H): CA 55.121 55.121 54.844 0.277 RESID 80 (H): CB 29.720 29.720 31.679 -1.959 RESID 81 (I): N 126.268 126.268 127.209 -0.941 RESID 81 (I): HA 4.220 4.220 3.654 0.566 RESID 81 (I): CA 61.739 61.739 61.555 0.184 RESID 81 (I): CB 38.354 38.354 35.974 2.380 RESID 82 (L): N 127.552 127.552 127.550 0.002 RESID 82 (L): HA 4.094 4.094 4.094 -0.000 RESID 82 (L): CA 55.392 55.392 57.187 -1.795 RESID 82 (L): CB 43.115 43.115 42.274 0.841 RESID 83 (K): N 115.809 115.809 114.263 1.546 RESID 83 (K): HA 4.200 4.200 4.537 -0.337 RESID 83 (K): CA 55.693 55.693 55.788 -0.095 RESID 83 (K): CB 36.922 36.922 36.260 0.662 RESID 84 (L): N 129.953 129.953 121.009 8.944 RESID 84 (L): HA 4.834 4.834 5.268 -0.434 RESID 84 (L): CA 53.614 53.614 53.821 -0.207 RESID 84 (L): CB 43.767 43.767 46.556 -2.789 RESID 85 (T): N 119.648 119.648 112.514 7.134 RESID 85 (T): HA 4.897 4.897 5.397 -0.500 RESID 85 (T): CA 58.717 58.717 59.905 -1.188 RESID 85 (T): CB 72.356 72.356 72.103 0.253 RESID 86 (S): N 108.790 108.790 115.303 -6.513 RESID 86 (S): HA 4.165 4.165 4.241 -0.076 RESID 86 (S): CA 60.370 60.370 61.124 -0.754 RESID 86 (S): CB 63.258 63.258 62.891 0.367 RESID 87 (K): N 116.161 116.161 114.478 1.683 RESID 87 (K): HA 4.514 4.514 4.352 0.162 RESID 87 (K): CA 56.479 56.479 55.825 0.654 RESID 87 (K): CB 36.364 36.364 33.990 2.374 RESID 88 (E): N 119.485 119.485 119.167 0.318 RESID 88 (E): HA 5.463 5.463 5.306 0.157 RESID 88 (E): CA 55.595 55.595 55.675 -0.080 RESID 88 (E): CB 35.601 35.601 34.332 1.269 RESID 89 (M): N 122.595 122.595 121.362 1.233 RESID 89 (M): HA 4.940 4.940 4.903 0.037 RESID 89 (M): CA 53.785 53.785 54.937 -1.152 RESID 89 (M): CB 36.210 36.210 36.848 -0.638 RESID 90 (K): N 124.449 124.449 123.292 1.157 RESID 90 (K): HA 4.795 4.795 4.781 0.014 RESID 90 (K): CA 55.353 55.353 55.777 -0.424 RESID 90 (K): CB 36.763 36.763 33.255 3.508 RESID 91 (W): N 125.457 125.457 127.145 -1.688 RESID 91 (W): HA 5.514 5.514 4.995 0.519 RESID 91 (W): CA 52.510 52.510 56.198 -3.688 RESID 91 (W): CB 34.752 34.752 29.992 4.760 RESID 92 (E): N 123.111 123.111 125.405 -2.294 RESID 92 (E): HA 4.875 4.875 4.321 0.554 RESID 92 (E): C 176.109 176.109 176.944 -0.835 RESID 92 (E): CA 53.610 53.610 56.042 -2.432 RESID 92 (E): CB 33.384 33.384 31.656 1.728 RESID 93 (N): N 126.757 126.757 122.801 3.956 RESID 93 (N): HA 4.403 4.403 4.444 -0.041 RESID 93 (N): CA 54.992 54.992 56.533 -1.541 RESID 93 (N): CB 37.603 37.603 38.684 -1.081 RESID 94 (A): N 130.509 130.509 119.555 10.954 RESID 94 (A): HA 4.205 4.205 4.130 0.075 RESID 94 (A): CA 52.062 52.062 54.274 -2.212 RESID 94 (A): CB 19.010 19.010 17.031 1.979 RESID 95 (S): N 114.601 114.601 114.549 0.052 RESID 95 (S): HA 4.545 4.545 4.918 -0.373 RESID 95 (S): CA 54.544 54.544 54.806 -0.262 RESID 95 (S): CB 63.081 63.081 63.674 -0.593 RESID 96 (P): HA 4.304 4.304 4.572 -0.268 RESID 96 (P): CA 64.589 64.589 64.080 0.509 RESID 96 (P): CB 32.258 32.258 31.924 0.334 RESID 97 (K): N 118.117 118.117 118.676 -0.559 RESID 97 (K): HA 4.148 4.148 4.170 -0.022 RESID 97 (K): CA 57.447 57.447 58.580 -1.133 RESID 97 (K): CB 31.991 31.991 31.929 0.062 RESID 98 (D): N 119.820 119.820 117.255 2.565 RESID 98 (D): HA 4.325 4.325 4.569 -0.244 RESID 98 (D): CA 54.598 54.598 54.372 0.226 RESID 98 (D): CB 40.782 40.782 41.422 -0.640 RESID 99 (G): N 107.593 107.593 108.107 -0.514 RESID 99 (G): CA 45.636 45.636 44.816 0.821 RESID 100 (N): N 119.859 119.859 122.234 -2.375 RESID 100 (N): HA 4.720 4.720 4.901 -0.181 RESID 100 (N): C 175.832 175.832 173.595 2.237 RESID 100 (N): CA 53.853 53.853 51.965 1.888 RESID 100 (N): CB 38.772 38.772 41.604 -2.832 RESID 101 (S): N 117.380 117.380 114.023 3.357 RESID 101 (S): HA 4.533 4.533 4.861 -0.328 RESID 101 (S): C 175.075 175.075 174.059 1.016 RESID 101 (S): CA 57.658 57.658 57.336 0.322 RESID 101 (S): CB 64.927 64.927 66.068 -1.141 RESID 102 (D): N 123.193 123.193 118.783 4.410 RESID 102 (D): HA 4.606 4.606 5.056 -0.450 RESID 102 (D): C 177.297 177.297 176.549 0.748 RESID 102 (D): CA 55.558 55.558 53.213 2.345 RESID 102 (D): CB 40.668 40.668 41.774 -1.106 RESID 103 (K): N 117.188 117.188 119.869 -2.681 RESID 103 (K): HA 5.397 5.397 4.515 0.882 RESID 103 (K): CA 55.561 55.561 55.892 -0.331 RESID 103 (K): CB 39.951 39.951 33.929 6.022 RESID 104 (R): N 122.088 122.088 119.055 3.033 RESID 104 (R): HA 4.808 4.808 4.818 -0.010 RESID 104 (R): C 174.517 174.517 175.066 -0.549 RESID 104 (R): CA 55.684 55.684 54.771 0.913 RESID 104 (R): CB 33.949 33.949 30.592 3.357 RESID 105 (L): N 126.226 126.226 124.951 1.275 RESID 105 (L): HA 5.489 5.489 4.542 0.947 RESID 105 (L): CA 55.142 55.142 55.591 -0.449 RESID 105 (L): CB 45.852 45.852 42.303 3.549 RESID 106 (E): N 120.408 120.408 125.374 -4.966 RESID 106 (E): HA 5.345 5.345 4.656 0.689 RESID 106 (E): CA 54.248 54.248 55.167 -0.919 RESID 106 (E): CB 34.552 34.552 29.555 4.997 RESID 107 (K): N 127.864 127.864 117.866 9.998 RESID 107 (K): HA 3.474 3.474 3.217 0.257 RESID 107 (K): CA 56.904 56.904 57.445 -0.541 RESID 107 (K): CB 32.373 32.373 31.759 0.614 RESID 108 (Y): N 127.870 127.870 121.359 6.511 RESID 108 (Y): HA 4.441 4.441 4.574 -0.133 RESID 108 (Y): CA 57.519 57.519 56.785 0.734 RESID 108 (Y): CB 40.123 40.123 38.787 1.336 RESID 109 (N): N 123.534 123.534 128.039 -4.505 RESID 109 (N): HA 4.576 4.576 4.440 0.136 RESID 109 (N): CA 53.020 53.020 52.391 0.629 RESID 109 (N): CB 40.596 40.596 37.948 2.648 N HA C CA CB H RESID 3 (E): -0.795 -0.229 ----- 0.620 -0.318 ----- RESID 4 (D): -1.254 -0.277 ----- 1.398 -0.034 ----- RESID 5 (D): 0.514 0.354 ----- -1.260 0.867 ----- RESID 6 (K): 7.523 0.268 ----- -0.742 2.400 ----- RESID 7 (V): 2.002 -0.462 ----- 1.142 1.573 ----- RESID 8 (E): 1.668 0.096 ----- -1.950 -1.703 ----- RESID 9 (I): 1.175 -0.352 ----- -1.088 -1.957 ----- RESID 10 (P): ----- -0.011 ----- 1.011 0.615 ----- RESID 11 (Q): -6.301 0.059 -1.660 -2.420 0.053 ----- RESID 12 (L): -2.338 -0.183 ----- 0.166 1.430 ----- RESID 13 (V): -2.780 -0.174 ----- 0.544 1.673 ----- RESID 14 (G): 8.549 ----- ----- -0.502 ----- ----- RESID 15 (K): 0.584 0.929 ----- -0.617 1.646 ----- RESID 16 (W): 3.293 -0.044 ----- -0.517 1.177 ----- RESID 17 (I): 0.925 0.091 ----- -0.592 -1.404 ----- RESID 18 (V): 0.260 -0.268 ----- 1.851 -0.859 ----- RESID 19 (K): 7.229 0.171 ----- -2.292 2.280 ----- RESID 20 (E): -1.283 -0.207 ----- -0.209 1.567 ----- RESID 21 (P): ----- 0.135 ----- -0.200 2.689 ----- RESID 22 (V): -0.076 0.009 ----- -0.738 0.801 ----- RESID 23 (L): 3.609 -0.251 ----- -0.443 -0.043 ----- RESID 24 (Q): 0.265 -0.157 ----- 0.444 0.388 ----- RESID 25 (D): -1.231 -0.160 ----- 0.618 -0.134 ----- RESID 26 (D): -1.095 0.013 ----- -0.417 -0.488 ----- RESID 27 (F): -1.941 0.043 ----- -0.619 2.454 ----- RESID 28 (V): -1.701 -0.242 ----- 1.341 1.261 ----- RESID 29 (T): 7.058 0.105 ----- 0.211 -1.423 ----- RESID 30 (C): 1.099 0.293 ----- -0.196 1.771 ----- RESID 31 (Y): 0.427 0.599 ----- -0.057 6.439 ----- RESID 32 (T): -2.958 0.774 ----- -1.289 2.374 ----- RESID 33 (F): -4.210 0.362 ----- -1.302 1.286 ----- RESID 34 (N): 1.474 0.364 ----- 0.854 -0.404 ----- RESID 35 (A): 6.432 -0.018 ----- 0.013 -0.861 ----- RESID 36 (D): 4.761 -0.257 ----- -1.145 -1.816 ----- RESID 37 (K): -12.122 -0.988 ----- 1.417 -5.361 ----- RESID 38 (T): -1.089 0.563 ----- 0.290 1.477 ----- RESID 39 (Y): 1.001 0.431 ----- 0.479 2.375 ----- RESID 40 (E): -0.561 0.164 ----- -2.260 1.410 ----- RESID 41 (V): -0.195 0.155 ----- -0.999 -0.623 ----- RESID 42 (Y): 7.363 0.131 ----- -1.524 1.385 ----- RESID 43 (T): 0.191 0.489 ----- -0.021 0.475 ----- RESID 44 (G): -2.641 ----- ----- 0.605 ----- ----- RESID 45 (S): 2.666 0.213 ----- -1.594 0.208 ----- RESID 46 (P): ----- -0.332 ----- 1.042 -0.010 ----- RESID 47 (L): -4.953 -0.134 ----- -1.000 0.000 ----- RESID 48 (S): 2.393 -0.084 ----- 0.383 -0.673 ----- RESID 49 (N): 0.088 -0.125 ----- -0.477 2.271 ----- RESID 50 (G): -0.286 ----- ----- -0.486 ----- ----- RESID 51 (V): -1.461 -0.041 ----- 0.047 0.454 ----- RESID 52 (P): ----- 0.135 ----- 0.965 0.200 ----- RESID 53 (F): 2.671 0.270 ----- -0.572 0.845 ----- RESID 54 (R): 2.163 0.098 ----- -0.061 2.120 ----- RESID 55 (G): -1.520 ----- ----- 1.382 ----- ----- RESID 56 (T): -2.830 0.791 ----- -1.043 0.912 ----- RESID 57 (Y): -6.407 0.868 ----- 0.014 2.900 ----- RESID 58 (I): -1.019 0.035 ----- -0.591 1.198 ----- RESID 59 (I): -0.051 0.087 ----- -1.506 -1.243 ----- RESID 60 (S): 2.588 0.056 ----- -1.433 -1.410 ----- RESID 61 (L): 4.564 -0.348 ----- 1.040 0.610 ----- RESID 62 (D): -0.203 -0.255 ----- 0.629 -0.501 ----- RESID 63 (E): -4.898 -0.020 ----- 0.129 3.275 ----- RESID 64 (K): -5.611 ----- ----- ----- ----- ----- RESID 65 (L): -3.788 0.033 ----- -0.648 0.810 ----- RESID 66 (I): 4.143 -0.197 ----- -1.388 0.067 ----- RESID 67 (K): 0.130 -0.902 ----- 0.823 -0.728 ----- RESID 68 (L): 3.426 -0.019 ----- 0.326 -4.585 ----- RESID 69 (Y): -0.824 0.694 ----- -0.483 0.953 ----- RESID 70 (D): -4.090 0.534 ----- -0.162 0.043 ----- RESID 71 (K): 0.311 0.012 ----- -0.203 -0.087 ----- RESID 72 (E): 2.271 -0.082 ----- -0.343 -0.068 ----- RESID 73 (E): -2.487 -0.527 ----- 0.564 -0.175 ----- RESID 74 (H): 6.486 0.235 ----- -0.216 -1.401 ----- RESID 75 (C): 5.517 0.473 ----- -0.264 -1.280 ----- RESID 76 (T): 4.570 -0.170 ----- -1.824 -1.287 ----- RESID 77 (E): 1.260 -0.368 ----- -1.070 0.223 ----- RESID 78 (Q): 0.799 -0.450 ----- 0.142 -0.461 ----- RESID 79 (Y): -1.302 -0.045 ----- -0.456 -0.093 ----- RESID 80 (H): -0.582 0.506 ----- 0.277 -1.959 ----- RESID 81 (I): -0.941 0.566 ----- 0.184 2.380 ----- RESID 82 (L): 0.002 -0.000 ----- -1.795 0.841 ----- RESID 83 (K): 1.546 -0.337 ----- -0.095 0.662 ----- RESID 84 (L): 8.944 -0.434 ----- -0.207 -2.789 ----- RESID 85 (T): 7.134 -0.500 ----- -1.188 0.253 ----- RESID 86 (S): -6.513 -0.076 ----- -0.754 0.367 ----- RESID 87 (K): 1.683 0.162 ----- 0.654 2.374 ----- RESID 88 (E): 0.318 0.157 ----- -0.080 1.269 ----- RESID 89 (M): 1.233 0.037 ----- -1.152 -0.638 ----- RESID 90 (K): 1.157 0.014 ----- -0.424 3.508 ----- RESID 91 (W): -1.688 0.519 ----- -3.688 4.760 ----- RESID 92 (E): -2.294 0.554 -0.835 -2.432 1.728 ----- RESID 93 (N): 3.956 -0.041 ----- -1.541 -1.081 ----- RESID 94 (A): 10.954 0.075 ----- -2.212 1.979 ----- RESID 95 (S): 0.052 -0.373 ----- -0.262 -0.593 ----- RESID 96 (P): ----- -0.268 ----- 0.509 0.334 ----- RESID 97 (K): -0.559 -0.022 ----- -1.133 0.062 ----- RESID 98 (D): 2.565 -0.244 ----- 0.226 -0.640 ----- RESID 99 (G): -0.514 ----- ----- 0.821 ----- ----- RESID 100 (N): -2.375 -0.181 2.237 1.888 -2.832 ----- RESID 101 (S): 3.357 -0.328 1.016 0.322 -1.141 ----- RESID 102 (D): 4.410 -0.450 0.748 2.345 -1.106 ----- RESID 103 (K): -2.681 0.882 ----- -0.331 6.022 ----- RESID 104 (R): 3.033 -0.010 -0.549 0.913 3.357 ----- RESID 105 (L): 1.275 0.947 ----- -0.449 3.549 ----- RESID 106 (E): -4.966 0.689 ----- -0.919 4.997 ----- RESID 107 (K): 9.998 0.257 ----- -0.541 0.614 ----- RESID 108 (Y): 6.511 -0.133 ----- 0.734 1.336 ----- RESID 109 (N): -4.505 0.136 ----- 0.629 2.648 ----- DATA CS_STAT_INFO N RMS: 3.921 ppm Count: 102 Average Difference: -0.663 +/- 3.883 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 102 Average Difference: -0.049 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.313 ppm Count: 6 Average Difference: -0.159 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 107 Average Difference: 0.260 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.958 ppm Count: 102 Average Difference: -0.568 +/- 1.883 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.894 -0.374 RESID 2 (D): CA 55.206 55.206 54.881 0.325 RESID 2 (D): CB 41.225 41.225 40.992 0.233 RESID 3 (E): N 119.869 119.869 120.259 -0.390 RESID 3 (E): HA 4.199 4.199 4.413 -0.214 RESID 3 (E): CA 57.029 57.029 57.139 -0.111 RESID 3 (E): CB 29.820 29.820 30.349 -0.529 RESID 4 (D): N 119.650 119.650 119.404 0.246 RESID 4 (D): HA 4.440 4.440 4.701 -0.261 RESID 4 (D): CA 55.118 55.118 53.800 1.318 RESID 4 (D): CB 41.245 41.245 41.362 -0.117 RESID 5 (D): N 119.339 119.339 118.605 0.734 RESID 5 (D): HA 4.630 4.630 4.762 -0.132 RESID 5 (D): CA 53.761 53.761 54.024 -0.263 RESID 5 (D): CB 40.866 40.866 41.089 -0.223 RESID 6 (K): N 121.265 121.265 118.649 2.616 RESID 6 (K): HA 4.217 4.217 4.576 -0.359 RESID 6 (K): CA 56.109 56.109 55.188 0.921 RESID 6 (K): CB 33.916 33.916 36.257 -2.341 RESID 7 (V): N 122.743 122.743 122.006 0.737 RESID 7 (V): HA 4.051 4.051 4.121 -0.070 RESID 7 (V): CA 62.504 62.504 62.748 -0.244 RESID 7 (V): CB 33.738 33.738 31.926 1.812 RESID 8 (E): N 129.254 129.254 127.993 1.261 RESID 8 (E): HA 4.604 4.604 4.575 0.029 RESID 8 (E): CA 54.083 54.083 54.907 -0.824 RESID 8 (E): CB 30.047 30.047 32.244 -2.197 RESID 9 (I): N 123.662 123.662 123.205 0.457 RESID 9 (I): HA 3.819 3.819 4.159 -0.340 RESID 9 (I): CA 63.426 63.426 64.641 -1.215 RESID 9 (I): CB 34.840 34.840 36.599 -1.759 RESID 10 (P): HA 4.338 4.338 4.355 -0.017 RESID 10 (P): CA 65.786 65.786 64.150 1.636 RESID 10 (P): CB 31.859 31.859 31.621 0.238 RESID 11 (Q): N 112.602 112.602 117.430 -4.828 RESID 11 (Q): HA 4.222 4.222 4.353 -0.131 RESID 11 (Q): C 176.461 176.461 178.153 -1.692 RESID 11 (Q): CA 55.805 55.805 56.875 -1.070 RESID 11 (Q): CB 27.861 27.861 28.375 -0.513 RESID 12 (L): N 119.555 119.555 122.187 -2.632 RESID 12 (L): HA 3.908 3.908 4.244 -0.336 RESID 12 (L): CA 58.115 58.115 57.844 0.271 RESID 12 (L): CB 43.303 43.303 41.784 1.519 RESID 13 (V): N 112.720 112.720 116.629 -3.909 RESID 13 (V): HA 3.752 3.752 4.049 -0.297 RESID 13 (V): CA 64.717 64.717 63.496 1.221 RESID 13 (V): CB 32.029 32.029 31.763 0.266 RESID 14 (G): N 116.042 116.042 107.961 8.081 RESID 14 (G): CA 43.751 43.751 44.680 -0.929 RESID 15 (K): N 120.788 120.788 119.221 1.567 RESID 15 (K): HA 5.185 5.185 4.373 0.812 RESID 15 (K): CA 55.797 55.797 56.638 -0.841 RESID 15 (K): CB 35.159 35.159 33.740 1.419 RESID 16 (W): N 123.983 123.983 121.775 2.208 RESID 16 (W): HA 4.915 4.915 4.718 0.197 RESID 16 (W): CA 55.800 55.800 56.149 -0.349 RESID 16 (W): CB 34.179 34.179 31.950 2.229 RESID 17 (I): N 122.229 122.229 123.563 -1.334 RESID 17 (I): HA 4.892 4.892 4.265 0.627 RESID 17 (I): CA 58.782 58.782 61.138 -2.356 RESID 17 (I): CB 40.584 40.584 40.316 0.269 RESID 18 (V): N 126.326 126.326 124.987 1.339 RESID 18 (V): HA 3.841 3.841 4.187 -0.346 RESID 18 (V): CA 64.643 64.643 62.470 2.173 RESID 18 (V): CB 31.568 31.568 30.636 0.932 RESID 19 (K): N 129.061 129.061 121.742 7.319 RESID 19 (K): HA 4.456 4.456 4.262 0.194 RESID 19 (K): CA 54.524 54.524 56.126 -1.602 RESID 19 (K): CB 33.173 33.173 31.110 2.063 RESID 20 (E): N 118.305 118.305 119.556 -1.251 RESID 20 (E): HA 4.390 4.390 4.670 -0.280 RESID 20 (E): CA 54.118 54.118 53.714 0.404 RESID 20 (E): CB 33.513 33.513 32.042 1.471 RESID 21 (P): HA 4.607 4.607 4.337 0.270 RESID 21 (P): CA 62.630 62.630 63.090 -0.460 RESID 21 (P): CB 34.790 34.790 32.224 2.566 RESID 22 (V): N 119.998 119.998 118.577 1.421 RESID 22 (V): HA 4.017 4.017 3.966 0.051 RESID 22 (V): CA 62.374 62.374 62.810 -0.436 RESID 22 (V): CB 32.937 32.937 32.244 0.693 RESID 23 (L): N 128.343 128.343 123.061 5.282 RESID 23 (L): HA 4.447 4.447 4.727 -0.280 RESID 23 (L): CA 54.190 54.190 54.209 -0.019 RESID 23 (L): CB 42.828 42.828 42.761 0.067 RESID 24 (Q): N 117.971 117.971 119.320 -1.349 RESID 24 (Q): HA 4.260 4.260 4.209 0.051 RESID 24 (Q): CA 55.598 55.598 55.576 0.022 RESID 24 (Q): CB 30.104 30.104 29.183 0.921 RESID 25 (D): N 117.501 117.501 118.672 -1.171 RESID 25 (D): HA 4.206 4.206 4.356 -0.150 RESID 25 (D): CA 55.769 55.769 55.196 0.573 RESID 25 (D): CB 39.962 39.962 40.398 -0.435 RESID 26 (D): N 112.782 112.782 115.894 -3.112 RESID 26 (D): HA 4.335 4.335 4.167 0.168 RESID 26 (D): CA 55.159 55.159 55.694 -0.535 RESID 26 (D): CB 39.737 39.737 39.021 0.716 RESID 27 (F): N 118.623 118.623 118.232 0.391 RESID 27 (F): HA 4.427 4.427 4.851 -0.424 RESID 27 (F): CA 58.011 58.011 56.966 1.045 RESID 27 (F): CB 40.533 40.533 43.425 -2.892 RESID 28 (V): N 119.117 119.117 113.691 5.426 RESID 28 (V): HA 4.500 4.500 4.582 -0.082 RESID 28 (V): CA 60.900 60.900 60.021 0.879 RESID 28 (V): CB 36.175 36.175 34.542 1.633 RESID 29 (T): N 124.304 124.304 115.489 8.815 RESID 29 (T): HA 5.212 5.212 4.523 0.689 RESID 29 (T): CA 62.051 62.051 61.231 0.820 RESID 29 (T): CB 70.541 70.541 71.580 -1.039 RESID 30 (C): N 123.969 123.969 120.898 3.071 RESID 30 (C): HA 5.581 5.581 5.386 0.195 RESID 30 (C): CA 56.066 56.066 57.689 -1.623 RESID 30 (C): CB 31.010 31.010 31.042 -0.032 RESID 31 (Y): N 125.131 125.131 123.294 1.837 RESID 31 (Y): HA 5.165 5.165 5.035 0.130 RESID 31 (Y): CA 57.270 57.270 56.913 0.357 RESID 31 (Y): CB 43.631 43.631 40.901 2.730 RESID 32 (T): N 118.682 118.682 120.627 -1.945 RESID 32 (T): HA 5.122 5.122 4.698 0.424 RESID 32 (T): CA 61.828 61.828 61.239 0.589 RESID 32 (T): CB 70.848 70.848 69.764 1.084 RESID 33 (F): N 123.161 123.161 126.226 -3.065 RESID 33 (F): HA 4.844 4.844 4.761 0.083 RESID 33 (F): CA 57.983 57.983 57.646 0.337 RESID 33 (F): CB 40.905 40.905 40.321 0.584 RESID 34 (N): N 119.699 119.699 117.195 2.504 RESID 34 (N): HA 5.355 5.355 5.073 0.282 RESID 34 (N): CA 52.483 52.483 51.570 0.913 RESID 34 (N): CB 41.443 41.443 42.353 -0.910 RESID 35 (A): N 128.044 128.044 122.357 5.687 RESID 35 (A): HA 4.167 4.167 4.301 -0.134 RESID 35 (A): CA 54.814 54.814 54.355 0.459 RESID 35 (A): CB 18.405 18.405 19.024 -0.619 RESID 36 (D): N 116.944 116.944 113.784 3.160 RESID 36 (D): HA 4.437 4.437 4.872 -0.435 RESID 36 (D): CA 53.395 53.395 54.419 -1.024 RESID 36 (D): CB 39.512 39.512 41.496 -1.984 RESID 37 (K): N 108.202 108.202 119.235 -11.033 RESID 37 (K): HA 3.264 3.264 4.169 -0.905 RESID 37 (K): CA 59.074 59.074 58.193 0.881 RESID 37 (K): CB 27.597 27.597 32.997 -5.400 RESID 38 (T): N 107.877 107.877 108.147 -0.270 RESID 38 (T): HA 5.403 5.403 4.445 0.958 RESID 38 (T): CA 61.011 61.011 60.818 0.193 RESID 38 (T): CB 72.829 72.829 69.773 3.056 RESID 39 (Y): N 117.837 117.837 118.685 -0.848 RESID 39 (Y): HA 5.714 5.714 5.356 0.358 RESID 39 (Y): CA 55.742 55.742 54.818 0.924 RESID 39 (Y): CB 43.579 43.579 41.237 2.342 RESID 40 (E): N 118.677 118.677 118.590 0.087 RESID 40 (E): HA 5.253 5.253 5.074 0.179 RESID 40 (E): CA 54.059 54.059 54.950 -0.891 RESID 40 (E): CB 34.955 34.955 33.932 1.023 RESID 41 (V): N 121.838 121.838 122.149 -0.311 RESID 41 (V): HA 5.159 5.159 5.157 0.002 RESID 41 (V): CA 59.540 59.540 59.288 0.252 RESID 41 (V): CB 35.324 35.324 35.664 -0.340 RESID 42 (Y): N 126.740 126.740 118.663 8.077 RESID 42 (Y): HA 4.815 4.815 5.000 -0.185 RESID 42 (Y): CA 56.841 56.841 56.512 0.329 RESID 42 (Y): CB 42.293 42.293 39.398 2.896 RESID 43 (T): N 122.111 122.111 115.906 6.205 RESID 43 (T): HA 5.126 5.126 5.072 0.054 RESID 43 (T): CA 60.915 60.915 60.885 0.030 RESID 43 (T): CB 70.667 70.667 71.737 -1.070 RESID 44 (G): N 112.123 112.123 112.030 0.093 RESID 44 (G): CA 45.038 45.038 44.881 0.157 RESID 45 (S): N 118.181 118.181 113.888 4.293 RESID 45 (S): HA 4.736 4.736 4.377 0.359 RESID 45 (S): CA 55.721 55.721 58.485 -2.764 RESID 45 (S): CB 64.234 64.234 63.243 0.991 RESID 46 (P): HA 4.278 4.278 4.434 -0.156 RESID 46 (P): CA 64.903 64.903 64.520 0.383 RESID 46 (P): CB 32.100 32.100 31.920 0.180 RESID 47 (L): N 115.053 115.053 117.088 -2.035 RESID 47 (L): HA 4.276 4.276 4.372 -0.096 RESID 47 (L): CA 54.820 54.820 56.310 -1.490 RESID 47 (L): CB 42.497 42.497 42.659 -0.162 RESID 48 (S): N 114.930 114.930 110.581 4.349 RESID 48 (S): HA 4.418 4.418 4.589 -0.171 RESID 48 (S): CA 57.896 57.896 57.141 0.756 RESID 48 (S): CB 64.328 64.328 65.052 -0.724 RESID 49 (N): N 121.801 121.801 120.878 0.923 RESID 49 (N): HA 4.683 4.683 4.203 0.480 RESID 49 (N): CA 53.247 53.247 53.569 -0.322 RESID 49 (N): CB 39.147 39.147 37.657 1.490 RESID 50 (G): N 108.685 108.685 112.851 -4.166 RESID 50 (G): CA 45.049 45.049 46.773 -1.724 RESID 51 (V): N 121.162 121.162 119.638 1.524 RESID 51 (V): HA 4.394 4.394 4.328 0.066 RESID 51 (V): CA 59.658 59.658 60.107 -0.449 RESID 51 (V): CB 33.484 33.484 32.663 0.821 RESID 52 (P): HA 4.661 4.661 4.643 0.018 RESID 52 (P): CA 62.893 62.893 62.152 0.741 RESID 52 (P): CB 32.896 32.896 32.602 0.294 RESID 53 (F): N 123.537 123.537 122.091 1.446 RESID 53 (F): HA 4.578 4.578 4.664 -0.086 RESID 53 (F): CA 57.762 57.762 56.679 1.083 RESID 53 (F): CB 40.652 40.652 41.689 -1.037 RESID 54 (R): N 124.570 124.570 125.283 -0.713 RESID 54 (R): HA 4.894 4.894 4.851 0.043 RESID 54 (R): CA 54.601 54.601 54.030 0.571 RESID 54 (R): CB 33.401 33.401 33.699 -0.298 RESID 55 (G): N 107.998 107.998 109.950 -1.952 RESID 55 (G): CA 45.542 45.542 45.266 0.276 RESID 56 (T): N 114.021 114.021 113.380 0.641 RESID 56 (T): HA 5.777 5.777 4.908 0.869 RESID 56 (T): CA 60.409 60.409 60.754 -0.345 RESID 56 (T): CB 72.641 72.641 71.552 1.089 RESID 57 (Y): N 115.684 115.684 118.473 -2.789 RESID 57 (Y): HA 6.256 6.256 5.613 0.643 RESID 57 (Y): CA 55.645 55.645 55.287 0.358 RESID 57 (Y): CB 43.352 43.352 41.376 1.976 RESID 58 (I): N 118.048 118.048 119.678 -1.630 RESID 58 (I): HA 4.355 4.355 4.534 -0.179 RESID 58 (I): CA 60.009 60.009 60.232 -0.223 RESID 58 (I): CB 42.925 42.925 42.013 0.912 RESID 59 (I): N 124.887 124.887 125.009 -0.122 RESID 59 (I): HA 5.004 5.004 4.519 0.485 RESID 59 (I): CA 58.275 58.275 59.516 -1.241 RESID 59 (I): CB 40.709 40.709 38.894 1.815 RESID 60 (S): N 122.768 122.768 121.229 1.539 RESID 60 (S): HA 4.835 4.835 4.721 0.114 RESID 60 (S): CA 55.735 55.735 56.959 -1.224 RESID 60 (S): CB 63.250 63.250 64.614 -1.364 RESID 61 (L): N 129.303 129.303 125.222 4.081 RESID 61 (L): HA 3.846 3.846 4.088 -0.242 RESID 61 (L): CA 58.659 58.659 58.336 0.323 RESID 61 (L): CB 41.962 41.962 41.801 0.161 RESID 62 (D): N 118.454 118.454 117.192 1.262 RESID 62 (D): HA 4.303 4.303 4.537 -0.234 RESID 62 (D): CA 57.114 57.114 56.157 0.957 RESID 62 (D): CB 40.178 40.178 40.714 -0.536 RESID 63 (E): N 115.083 115.083 115.729 -0.646 RESID 63 (E): HA 4.231 4.231 4.371 -0.140 RESID 63 (E): CA 55.915 55.915 55.462 0.454 RESID 63 (E): CB 31.398 31.398 29.440 1.958 RESID 64 (K): N 117.578 117.578 118.734 -1.156 RESID 65 (L): N 119.527 119.527 117.928 1.599 RESID 65 (L): HA 5.150 5.150 4.562 0.588 RESID 65 (L): CA 53.355 53.355 53.418 -0.063 RESID 65 (L): CB 47.627 47.627 46.773 0.855 RESID 66 (I): N 123.527 123.527 119.641 3.886 RESID 66 (I): HA 5.003 5.003 5.013 -0.010 RESID 66 (I): CA 58.348 58.348 58.943 -0.595 RESID 66 (I): CB 42.093 42.093 41.463 0.630 RESID 67 (K): N 125.168 125.168 124.836 0.332 RESID 67 (K): HA 4.407 4.407 4.912 -0.505 RESID 67 (K): CA 55.282 55.282 53.902 1.380 RESID 67 (K): CB 36.248 36.248 36.571 -0.323 RESID 68 (L): N 123.218 123.218 119.571 3.647 RESID 68 (L): HA 4.798 4.798 4.910 -0.112 RESID 68 (L): CA 54.830 54.830 54.379 0.451 RESID 68 (L): CB 40.826 40.826 45.413 -4.587 RESID 69 (Y): N 119.751 119.751 121.226 -1.475 RESID 69 (Y): HA 5.424 5.424 5.622 -0.198 RESID 69 (Y): CA 57.166 57.166 56.356 0.810 RESID 69 (Y): CB 42.319 42.319 42.297 0.022 RESID 70 (D): N 120.335 120.335 122.757 -2.422 RESID 70 (D): HA 5.042 5.042 4.786 0.256 RESID 70 (D): CA 52.428 52.428 52.399 0.029 RESID 70 (D): CB 42.210 42.210 42.946 -0.736 RESID 71 (K): N 117.975 117.975 116.698 1.277 RESID 71 (K): HA 4.205 4.205 4.142 0.063 RESID 71 (K): CA 58.189 58.189 58.586 -0.397 RESID 71 (K): CB 32.224 32.224 31.820 0.404 RESID 72 (E): N 119.779 119.779 119.197 0.582 RESID 72 (E): HA 4.276 4.276 4.283 -0.007 RESID 72 (E): CA 55.823 55.823 57.021 -1.198 RESID 72 (E): CB 29.639 29.639 30.078 -0.439 RESID 73 (E): N 112.572 112.572 113.105 -0.533 RESID 73 (E): HA 3.606 3.606 4.157 -0.551 RESID 73 (E): CA 58.091 58.091 57.567 0.524 RESID 73 (E): CB 26.900 26.900 27.692 -0.792 RESID 74 (H): N 118.561 118.561 116.901 1.660 RESID 74 (H): HA 4.872 4.872 5.008 -0.136 RESID 74 (H): CA 54.491 54.491 54.539 -0.048 RESID 74 (H): CB 28.650 28.650 31.436 -2.786 RESID 75 (C): N 126.459 126.459 119.028 7.431 RESID 75 (C): HA 4.050 4.050 4.512 -0.462 RESID 75 (C): CA 58.539 58.539 57.242 1.297 RESID 75 (C): CB 26.305 26.305 29.407 -3.102 RESID 76 (T): N 123.868 123.868 117.206 6.662 RESID 76 (T): HA 4.115 4.115 4.246 -0.131 RESID 76 (T): CA 62.701 62.701 62.501 0.200 RESID 76 (T): CB 68.451 68.451 69.430 -0.979 RESID 77 (E): N 120.185 120.185 121.115 -0.930 RESID 77 (E): HA 4.175 4.175 4.625 -0.450 RESID 77 (E): CA 54.697 54.697 55.251 -0.554 RESID 77 (E): CB 34.100 34.100 33.068 1.032 RESID 78 (Q): N 118.401 118.401 120.934 -2.533 RESID 78 (Q): HA 4.697 4.697 4.713 -0.016 RESID 78 (Q): CA 53.933 53.933 54.340 -0.407 RESID 78 (Q): CB 31.842 31.842 30.092 1.750 RESID 79 (Y): N 116.069 116.069 118.568 -2.499 RESID 79 (Y): HA 4.850 4.850 4.993 -0.143 RESID 79 (Y): CA 55.999 55.999 53.911 2.088 RESID 79 (Y): CB 41.813 41.813 40.426 1.387 RESID 80 (H): N 119.747 119.747 119.822 -0.075 RESID 80 (H): HA 5.173 5.173 4.593 0.580 RESID 80 (H): CA 55.121 55.121 55.993 -0.872 RESID 80 (H): CB 29.720 29.720 31.282 -1.562 RESID 81 (I): N 126.268 126.268 127.231 -0.963 RESID 81 (I): HA 4.220 4.220 3.430 0.790 RESID 81 (I): CA 61.739 61.739 62.581 -0.842 RESID 81 (I): CB 38.354 38.354 36.069 2.285 RESID 82 (L): N 127.552 127.552 128.914 -1.362 RESID 82 (L): HA 4.094 4.094 4.158 -0.064 RESID 82 (L): CA 55.392 55.392 57.259 -1.867 RESID 82 (L): CB 43.115 43.115 42.343 0.772 RESID 83 (K): N 115.809 115.809 114.471 1.338 RESID 83 (K): HA 4.200 4.200 4.630 -0.430 RESID 83 (K): CA 55.693 55.693 54.438 1.254 RESID 83 (K): CB 36.922 36.922 36.988 -0.066 RESID 84 (L): N 129.953 129.953 120.906 9.047 RESID 84 (L): HA 4.834 4.834 5.389 -0.555 RESID 84 (L): CA 53.614 53.614 53.899 -0.285 RESID 84 (L): CB 43.767 43.767 46.083 -2.316 RESID 85 (T): N 119.648 119.648 113.972 5.676 RESID 85 (T): HA 4.897 4.897 5.115 -0.218 RESID 85 (T): CA 58.717 58.717 60.328 -1.611 RESID 85 (T): CB 72.356 72.356 71.555 0.801 RESID 86 (S): N 108.790 108.790 115.284 -6.494 RESID 86 (S): HA 4.165 4.165 4.524 -0.359 RESID 86 (S): CA 60.370 60.370 61.024 -0.654 RESID 86 (S): CB 63.258 63.258 63.288 -0.030 RESID 87 (K): N 116.161 116.161 115.144 1.017 RESID 87 (K): HA 4.514 4.514 4.405 0.109 RESID 87 (K): CA 56.479 56.479 55.963 0.516 RESID 87 (K): CB 36.364 36.364 33.495 2.869 RESID 88 (E): N 119.485 119.485 120.692 -1.207 RESID 88 (E): HA 5.463 5.463 4.735 0.728 RESID 88 (E): CA 55.595 55.595 55.949 -0.354 RESID 88 (E): CB 35.601 35.601 33.949 1.652 RESID 89 (M): N 122.595 122.595 126.580 -3.985 RESID 89 (M): HA 4.940 4.940 4.832 0.108 RESID 89 (M): CA 53.785 53.785 54.658 -0.873 RESID 89 (M): CB 36.210 36.210 35.616 0.594 RESID 90 (K): N 124.449 124.449 128.243 -3.794 RESID 90 (K): HA 4.795 4.795 4.804 -0.009 RESID 90 (K): CA 55.353 55.353 54.885 0.468 RESID 90 (K): CB 36.763 36.763 32.931 3.832 RESID 91 (W): N 125.457 125.457 126.449 -0.992 RESID 91 (W): HA 5.514 5.514 5.001 0.513 RESID 91 (W): CA 52.510 52.510 55.788 -3.278 RESID 91 (W): CB 34.752 34.752 30.100 4.652 RESID 92 (E): N 123.111 123.111 126.452 -3.341 RESID 92 (E): HA 4.875 4.875 4.426 0.449 RESID 92 (E): C 176.109 176.109 177.191 -1.082 RESID 92 (E): CA 53.610 53.610 55.099 -1.489 RESID 92 (E): CB 33.384 33.384 33.061 0.323 RESID 93 (N): N 126.757 126.757 123.922 2.835 RESID 93 (N): HA 4.403 4.403 4.434 -0.031 RESID 93 (N): CA 54.992 54.992 56.648 -1.656 RESID 93 (N): CB 37.603 37.603 38.653 -1.050 RESID 94 (A): N 130.509 130.509 122.077 8.432 RESID 94 (A): HA 4.205 4.205 4.193 0.012 RESID 94 (A): CA 52.062 52.062 54.303 -2.241 RESID 94 (A): CB 19.010 19.010 17.227 1.783 RESID 95 (S): N 114.601 114.601 114.733 -0.132 RESID 95 (S): HA 4.545 4.545 4.833 -0.288 RESID 95 (S): CA 54.544 54.544 55.215 -0.671 RESID 95 (S): CB 63.081 63.081 63.886 -0.805 RESID 96 (P): HA 4.304 4.304 4.316 -0.012 RESID 96 (P): CA 64.589 64.589 64.428 0.161 RESID 96 (P): CB 32.258 32.258 32.029 0.229 RESID 97 (K): N 118.117 118.117 117.682 0.435 RESID 97 (K): HA 4.148 4.148 4.079 0.069 RESID 97 (K): CA 57.447 57.447 58.746 -1.300 RESID 97 (K): CB 31.991 31.991 31.328 0.663 RESID 98 (D): N 119.820 119.820 118.035 1.785 RESID 98 (D): HA 4.325 4.325 4.691 -0.366 RESID 98 (D): CA 54.598 54.598 54.140 0.458 RESID 98 (D): CB 40.782 40.782 42.281 -1.499 RESID 99 (G): N 107.593 107.593 108.515 -0.922 RESID 99 (G): CA 45.636 45.636 44.852 0.784 RESID 100 (N): N 119.859 119.859 121.004 -1.145 RESID 100 (N): HA 4.720 4.720 5.077 -0.357 RESID 100 (N): C 175.832 175.832 173.856 1.976 RESID 100 (N): CA 53.853 53.853 52.481 1.372 RESID 100 (N): CB 38.772 38.772 42.184 -3.412 RESID 101 (S): N 117.380 117.380 116.387 0.993 RESID 101 (S): HA 4.533 4.533 4.793 -0.260 RESID 101 (S): C 175.075 175.075 173.759 1.316 RESID 101 (S): CA 57.658 57.658 57.573 0.085 RESID 101 (S): CB 64.927 64.927 64.737 0.190 RESID 102 (D): N 123.193 123.193 125.209 -2.016 RESID 102 (D): HA 4.606 4.606 5.195 -0.589 RESID 102 (D): C 177.297 177.297 176.288 1.009 RESID 102 (D): CA 55.558 55.558 52.203 3.354 RESID 102 (D): CB 40.668 40.668 39.726 0.942 RESID 103 (K): N 117.188 117.188 118.927 -1.739 RESID 103 (K): HA 5.397 5.397 4.384 1.013 RESID 103 (K): CA 55.561 55.561 55.498 0.062 RESID 103 (K): CB 39.951 39.951 33.497 6.454 RESID 104 (R): N 122.088 122.088 118.534 3.554 RESID 104 (R): HA 4.808 4.808 4.902 -0.094 RESID 104 (R): C 174.517 174.517 175.549 -1.032 RESID 104 (R): CA 55.684 55.684 54.802 0.882 RESID 104 (R): CB 33.949 33.949 30.816 3.133 RESID 105 (L): N 126.226 126.226 125.624 0.602 RESID 105 (L): HA 5.489 5.489 4.565 0.924 RESID 105 (L): CA 55.142 55.142 55.128 0.014 RESID 105 (L): CB 45.852 45.852 42.345 3.507 RESID 106 (E): N 120.408 120.408 121.236 -0.828 RESID 106 (E): HA 5.345 5.345 4.760 0.585 RESID 106 (E): CA 54.248 54.248 55.248 -1.000 RESID 106 (E): CB 34.552 34.552 30.113 4.439 RESID 107 (K): N 127.864 127.864 117.103 10.761 RESID 107 (K): HA 3.474 3.474 3.448 0.026 RESID 107 (K): CA 56.904 56.904 57.325 -0.421 RESID 107 (K): CB 32.373 32.373 32.187 0.186 RESID 108 (Y): N 127.870 127.870 122.632 5.238 RESID 108 (Y): HA 4.441 4.441 4.479 -0.038 RESID 108 (Y): CA 57.519 57.519 57.767 -0.248 RESID 108 (Y): CB 40.123 40.123 38.140 1.983 RESID 109 (N): N 123.534 123.534 124.297 -0.763 RESID 109 (N): HA 4.576 4.576 4.601 -0.025 RESID 109 (N): CA 53.020 53.020 53.972 -0.952 RESID 109 (N): CB 40.596 40.596 38.679 1.917 N HA C CA CB H RESID 3 (E): -0.390 -0.214 ----- -0.111 -0.529 ----- RESID 4 (D): 0.246 -0.261 ----- 1.318 -0.117 ----- RESID 5 (D): 0.734 -0.132 ----- -0.263 -0.223 ----- RESID 6 (K): 2.616 -0.359 ----- 0.921 -2.341 ----- RESID 7 (V): 0.737 -0.070 ----- -0.244 1.812 ----- RESID 8 (E): 1.261 0.029 ----- -0.824 -2.197 ----- RESID 9 (I): 0.457 -0.340 ----- -1.215 -1.759 ----- RESID 10 (P): ----- -0.017 ----- 1.636 0.238 ----- RESID 11 (Q): -4.828 -0.131 -1.692 -1.070 -0.513 ----- RESID 12 (L): -2.632 -0.336 ----- 0.271 1.519 ----- RESID 13 (V): -3.909 -0.297 ----- 1.221 0.266 ----- RESID 14 (G): 8.081 ----- ----- -0.929 ----- ----- RESID 15 (K): 1.567 0.812 ----- -0.841 1.419 ----- RESID 16 (W): 2.208 0.197 ----- -0.349 2.229 ----- RESID 17 (I): -1.334 0.627 ----- -2.356 0.269 ----- RESID 18 (V): 1.339 -0.346 ----- 2.173 0.932 ----- RESID 19 (K): 7.319 0.194 ----- -1.602 2.063 ----- RESID 20 (E): -1.251 -0.280 ----- 0.404 1.471 ----- RESID 21 (P): ----- 0.270 ----- -0.460 2.566 ----- RESID 22 (V): 1.421 0.051 ----- -0.436 0.693 ----- RESID 23 (L): 5.282 -0.280 ----- -0.019 0.067 ----- RESID 24 (Q): -1.349 0.051 ----- 0.022 0.921 ----- RESID 25 (D): -1.171 -0.150 ----- 0.573 -0.435 ----- RESID 26 (D): -3.112 0.168 ----- -0.535 0.716 ----- RESID 27 (F): 0.391 -0.424 ----- 1.045 -2.892 ----- RESID 28 (V): 5.426 -0.082 ----- 0.879 1.633 ----- RESID 29 (T): 8.815 0.689 ----- 0.820 -1.039 ----- RESID 30 (C): 3.071 0.195 ----- -1.623 -0.032 ----- RESID 31 (Y): 1.837 0.130 ----- 0.357 2.730 ----- RESID 32 (T): -1.945 0.424 ----- 0.589 1.084 ----- RESID 33 (F): -3.065 0.083 ----- 0.337 0.584 ----- RESID 34 (N): 2.504 0.282 ----- 0.913 -0.910 ----- RESID 35 (A): 5.687 -0.134 ----- 0.459 -0.619 ----- RESID 36 (D): 3.160 -0.435 ----- -1.024 -1.984 ----- RESID 37 (K): -11.033 -0.905 ----- 0.881 -5.400 ----- RESID 38 (T): -0.270 0.958 ----- 0.193 3.056 ----- RESID 39 (Y): -0.848 0.358 ----- 0.924 2.342 ----- RESID 40 (E): 0.087 0.179 ----- -0.891 1.023 ----- RESID 41 (V): -0.311 0.002 ----- 0.252 -0.340 ----- RESID 42 (Y): 8.077 -0.185 ----- 0.329 2.896 ----- RESID 43 (T): 6.205 0.054 ----- 0.030 -1.070 ----- RESID 44 (G): 0.093 ----- ----- 0.157 ----- ----- RESID 45 (S): 4.293 0.359 ----- -2.764 0.991 ----- RESID 46 (P): ----- -0.156 ----- 0.383 0.180 ----- RESID 47 (L): -2.035 -0.096 ----- -1.490 -0.162 ----- RESID 48 (S): 4.349 -0.171 ----- 0.756 -0.724 ----- RESID 49 (N): 0.923 0.480 ----- -0.322 1.490 ----- RESID 50 (G): -4.166 ----- ----- -1.724 ----- ----- RESID 51 (V): 1.524 0.066 ----- -0.449 0.821 ----- RESID 52 (P): ----- 0.018 ----- 0.741 0.294 ----- RESID 53 (F): 1.446 -0.086 ----- 1.083 -1.037 ----- RESID 54 (R): -0.713 0.043 ----- 0.571 -0.298 ----- RESID 55 (G): -1.952 ----- ----- 0.276 ----- ----- RESID 56 (T): 0.641 0.869 ----- -0.345 1.089 ----- RESID 57 (Y): -2.789 0.643 ----- 0.358 1.976 ----- RESID 58 (I): -1.630 -0.179 ----- -0.223 0.912 ----- RESID 59 (I): -0.122 0.485 ----- -1.241 1.815 ----- RESID 60 (S): 1.539 0.114 ----- -1.224 -1.364 ----- RESID 61 (L): 4.081 -0.242 ----- 0.323 0.161 ----- RESID 62 (D): 1.262 -0.234 ----- 0.957 -0.536 ----- RESID 63 (E): -0.646 -0.140 ----- 0.454 1.958 ----- RESID 64 (K): -1.156 ----- ----- ----- ----- ----- RESID 65 (L): 1.599 0.588 ----- -0.063 0.855 ----- RESID 66 (I): 3.886 -0.010 ----- -0.595 0.630 ----- RESID 67 (K): 0.332 -0.505 ----- 1.380 -0.323 ----- RESID 68 (L): 3.647 -0.112 ----- 0.451 -4.587 ----- RESID 69 (Y): -1.475 -0.198 ----- 0.810 0.022 ----- RESID 70 (D): -2.422 0.256 ----- 0.029 -0.736 ----- RESID 71 (K): 1.277 0.063 ----- -0.397 0.404 ----- RESID 72 (E): 0.582 -0.007 ----- -1.198 -0.439 ----- RESID 73 (E): -0.533 -0.551 ----- 0.524 -0.792 ----- RESID 74 (H): 1.660 -0.136 ----- -0.048 -2.786 ----- RESID 75 (C): 7.431 -0.462 ----- 1.297 -3.102 ----- RESID 76 (T): 6.662 -0.131 ----- 0.200 -0.979 ----- RESID 77 (E): -0.930 -0.450 ----- -0.554 1.032 ----- RESID 78 (Q): -2.533 -0.016 ----- -0.407 1.750 ----- RESID 79 (Y): -2.499 -0.143 ----- 2.088 1.387 ----- RESID 80 (H): -0.075 0.580 ----- -0.872 -1.562 ----- RESID 81 (I): -0.963 0.790 ----- -0.842 2.285 ----- RESID 82 (L): -1.362 -0.064 ----- -1.867 0.772 ----- RESID 83 (K): 1.338 -0.430 ----- 1.254 -0.066 ----- RESID 84 (L): 9.047 -0.555 ----- -0.285 -2.316 ----- RESID 85 (T): 5.676 -0.218 ----- -1.611 0.801 ----- RESID 86 (S): -6.494 -0.359 ----- -0.654 -0.030 ----- RESID 87 (K): 1.017 0.109 ----- 0.516 2.869 ----- RESID 88 (E): -1.207 0.728 ----- -0.354 1.652 ----- RESID 89 (M): -3.985 0.108 ----- -0.873 0.594 ----- RESID 90 (K): -3.794 -0.009 ----- 0.468 3.832 ----- RESID 91 (W): -0.992 0.513 ----- -3.278 4.652 ----- RESID 92 (E): -3.341 0.449 -1.082 -1.489 0.323 ----- RESID 93 (N): 2.835 -0.031 ----- -1.656 -1.050 ----- RESID 94 (A): 8.432 0.012 ----- -2.241 1.783 ----- RESID 95 (S): -0.132 -0.288 ----- -0.671 -0.805 ----- RESID 96 (P): ----- -0.012 ----- 0.161 0.229 ----- RESID 97 (K): 0.435 0.069 ----- -1.300 0.663 ----- RESID 98 (D): 1.785 -0.366 ----- 0.458 -1.499 ----- RESID 99 (G): -0.922 ----- ----- 0.784 ----- ----- RESID 100 (N): -1.145 -0.357 1.976 1.372 -3.412 ----- RESID 101 (S): 0.993 -0.260 1.316 0.085 0.190 ----- RESID 102 (D): -2.016 -0.589 1.009 3.354 0.942 ----- RESID 103 (K): -1.739 1.013 ----- 0.062 6.454 ----- RESID 104 (R): 3.554 -0.094 -1.032 0.882 3.133 ----- RESID 105 (L): 0.602 0.924 ----- 0.014 3.507 ----- RESID 106 (E): -0.828 0.585 ----- -1.000 4.439 ----- RESID 107 (K): 10.761 0.026 ----- -0.421 0.186 ----- RESID 108 (Y): 5.238 -0.038 ----- -0.248 1.983 ----- RESID 109 (N): -0.763 -0.025 ----- -0.952 1.917 ----- DATA CS_STAT_INFO N RMS: 3.642 ppm Count: 102 Average Difference: -0.830 +/- 3.563 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 102 Average Difference: -0.021 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.400 ppm Count: 6 Average Difference: -0.082 +/- 1.531 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 107 Average Difference: 0.087 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.895 ppm Count: 102 Average Difference: -0.419 +/- 1.857 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.606 -0.086 RESID 2 (D): CA 55.206 55.206 54.736 0.470 RESID 2 (D): CB 41.225 41.225 41.541 -0.316 RESID 3 (E): N 119.869 119.869 119.802 0.067 RESID 3 (E): HA 4.199 4.199 4.436 -0.237 RESID 3 (E): CA 57.029 57.029 57.072 -0.043 RESID 3 (E): CB 29.820 29.820 29.623 0.197 RESID 4 (D): N 119.650 119.650 122.786 -3.136 RESID 4 (D): HA 4.440 4.440 4.826 -0.386 RESID 4 (D): CA 55.118 55.118 54.746 0.372 RESID 4 (D): CB 41.245 41.245 41.760 -0.515 RESID 5 (D): N 119.339 119.339 118.799 0.540 RESID 5 (D): HA 4.630 4.630 4.782 -0.152 RESID 5 (D): CA 53.761 53.761 54.480 -0.719 RESID 5 (D): CB 40.866 40.866 41.694 -0.828 RESID 6 (K): N 121.265 121.265 120.687 0.578 RESID 6 (K): HA 4.217 4.217 4.588 -0.371 RESID 6 (K): CA 56.109 56.109 55.134 0.975 RESID 6 (K): CB 33.916 33.916 33.753 0.163 RESID 7 (V): N 122.743 122.743 125.599 -2.856 RESID 7 (V): HA 4.051 4.051 4.130 -0.079 RESID 7 (V): CA 62.504 62.504 63.057 -0.553 RESID 7 (V): CB 33.738 33.738 31.883 1.855 RESID 8 (E): N 129.254 129.254 128.730 0.524 RESID 8 (E): HA 4.604 4.604 4.581 0.023 RESID 8 (E): CA 54.083 54.083 55.108 -1.025 RESID 8 (E): CB 30.047 30.047 32.331 -2.284 RESID 9 (I): N 123.662 123.662 122.926 0.736 RESID 9 (I): HA 3.819 3.819 4.117 -0.298 RESID 9 (I): CA 63.426 63.426 64.505 -1.079 RESID 9 (I): CB 34.840 34.840 35.615 -0.775 RESID 10 (P): HA 4.338 4.338 4.313 0.025 RESID 10 (P): CA 65.786 65.786 65.375 0.411 RESID 10 (P): CB 31.859 31.859 31.217 0.642 RESID 11 (Q): N 112.602 112.602 118.297 -5.695 RESID 11 (Q): HA 4.222 4.222 4.254 -0.032 RESID 11 (Q): C 176.461 176.461 178.265 -1.804 RESID 11 (Q): CA 55.805 55.805 57.835 -2.030 RESID 11 (Q): CB 27.861 27.861 27.665 0.196 RESID 12 (L): N 119.555 119.555 122.251 -2.696 RESID 12 (L): HA 3.908 3.908 4.088 -0.180 RESID 12 (L): CA 58.115 58.115 57.783 0.332 RESID 12 (L): CB 43.303 43.303 41.961 1.342 RESID 13 (V): N 112.720 112.720 116.236 -3.516 RESID 13 (V): HA 3.752 3.752 3.929 -0.177 RESID 13 (V): CA 64.717 64.717 64.005 0.712 RESID 13 (V): CB 32.029 32.029 31.352 0.677 RESID 14 (G): N 116.042 116.042 108.117 7.925 RESID 14 (G): CA 43.751 43.751 44.806 -1.055 RESID 15 (K): N 120.788 120.788 118.762 2.026 RESID 15 (K): HA 5.185 5.185 4.612 0.573 RESID 15 (K): CA 55.797 55.797 56.566 -0.768 RESID 15 (K): CB 35.159 35.159 33.832 1.327 RESID 16 (W): N 123.983 123.983 120.777 3.206 RESID 16 (W): HA 4.915 4.915 4.849 0.066 RESID 16 (W): CA 55.800 55.800 57.012 -1.212 RESID 16 (W): CB 34.179 34.179 32.538 1.641 RESID 17 (I): N 122.229 122.229 121.520 0.709 RESID 17 (I): HA 4.892 4.892 4.691 0.201 RESID 17 (I): CA 58.782 58.782 59.329 -0.547 RESID 17 (I): CB 40.584 40.584 40.978 -0.394 RESID 18 (V): N 126.326 126.326 126.601 -0.275 RESID 18 (V): HA 3.841 3.841 4.150 -0.309 RESID 18 (V): CA 64.643 64.643 63.043 1.600 RESID 18 (V): CB 31.568 31.568 31.402 0.166 RESID 19 (K): N 129.061 129.061 121.417 7.644 RESID 19 (K): HA 4.456 4.456 4.206 0.250 RESID 19 (K): CA 54.524 54.524 56.671 -2.147 RESID 19 (K): CB 33.173 33.173 31.650 1.523 RESID 20 (E): N 118.305 118.305 119.057 -0.752 RESID 20 (E): HA 4.390 4.390 4.645 -0.255 RESID 20 (E): CA 54.118 54.118 53.597 0.520 RESID 20 (E): CB 33.513 33.513 31.872 1.641 RESID 21 (P): HA 4.607 4.607 4.408 0.199 RESID 21 (P): CA 62.630 62.630 62.696 -0.066 RESID 21 (P): CB 34.790 34.790 32.382 2.408 RESID 22 (V): N 119.998 119.998 119.592 0.406 RESID 22 (V): HA 4.017 4.017 3.868 0.149 RESID 22 (V): CA 62.374 62.374 62.983 -0.609 RESID 22 (V): CB 32.937 32.937 32.198 0.739 RESID 23 (L): N 128.343 128.343 127.229 1.114 RESID 23 (L): HA 4.447 4.447 4.489 -0.042 RESID 23 (L): CA 54.190 54.190 54.127 0.063 RESID 23 (L): CB 42.828 42.828 42.583 0.245 RESID 24 (Q): N 117.971 117.971 119.397 -1.426 RESID 24 (Q): HA 4.260 4.260 4.145 0.115 RESID 24 (Q): CA 55.598 55.598 57.421 -1.823 RESID 24 (Q): CB 30.104 30.104 29.517 0.587 RESID 25 (D): N 117.501 117.501 119.751 -2.250 RESID 25 (D): HA 4.206 4.206 4.239 -0.033 RESID 25 (D): CA 55.769 55.769 56.808 -1.039 RESID 25 (D): CB 39.962 39.962 40.441 -0.479 RESID 26 (D): N 112.782 112.782 116.893 -4.111 RESID 26 (D): HA 4.335 4.335 4.538 -0.203 RESID 26 (D): CA 55.159 55.159 53.696 1.464 RESID 26 (D): CB 39.737 39.737 40.801 -1.064 RESID 27 (F): N 118.623 118.623 122.736 -4.113 RESID 27 (F): HA 4.427 4.427 4.352 0.075 RESID 27 (F): CA 58.011 58.011 59.887 -1.876 RESID 27 (F): CB 40.533 40.533 39.397 1.137 RESID 28 (V): N 119.117 119.117 117.364 1.753 RESID 28 (V): HA 4.500 4.500 4.609 -0.109 RESID 28 (V): CA 60.900 60.900 59.603 1.297 RESID 28 (V): CB 36.175 36.175 35.789 0.386 RESID 29 (T): N 124.304 124.304 116.780 7.524 RESID 29 (T): HA 5.212 5.212 4.685 0.527 RESID 29 (T): CA 62.051 62.051 61.676 0.375 RESID 29 (T): CB 70.541 70.541 71.840 -1.299 RESID 30 (C): N 123.969 123.969 122.341 1.628 RESID 30 (C): HA 5.581 5.581 5.170 0.411 RESID 30 (C): CA 56.066 56.066 58.125 -2.059 RESID 30 (C): CB 31.010 31.010 28.465 2.545 RESID 31 (Y): N 125.131 125.131 122.498 2.633 RESID 31 (Y): HA 5.165 5.165 4.557 0.608 RESID 31 (Y): CA 57.270 57.270 59.750 -2.480 RESID 31 (Y): CB 43.631 43.631 38.161 5.470 RESID 32 (T): N 118.682 118.682 119.493 -0.811 RESID 32 (T): HA 5.122 5.122 4.733 0.389 RESID 32 (T): CA 61.828 61.828 61.436 0.392 RESID 32 (T): CB 70.848 70.848 70.586 0.262 RESID 33 (F): N 123.161 123.161 123.819 -0.658 RESID 33 (F): HA 4.844 4.844 4.835 0.009 RESID 33 (F): CA 57.983 57.983 56.390 1.593 RESID 33 (F): CB 40.905 40.905 41.585 -0.680 RESID 34 (N): N 119.699 119.699 117.870 1.829 RESID 34 (N): HA 5.355 5.355 5.052 0.303 RESID 34 (N): CA 52.483 52.483 51.467 1.016 RESID 34 (N): CB 41.443 41.443 42.219 -0.776 RESID 35 (A): N 128.044 128.044 122.643 5.401 RESID 35 (A): HA 4.167 4.167 4.227 -0.060 RESID 35 (A): CA 54.814 54.814 54.490 0.324 RESID 35 (A): CB 18.405 18.405 19.044 -0.639 RESID 36 (D): N 116.944 116.944 113.923 3.021 RESID 36 (D): HA 4.437 4.437 4.710 -0.273 RESID 36 (D): CA 53.395 53.395 54.270 -0.875 RESID 36 (D): CB 39.512 39.512 41.234 -1.722 RESID 37 (K): N 108.202 108.202 119.782 -11.580 RESID 37 (K): HA 3.264 3.264 4.606 -1.342 RESID 37 (K): CA 59.074 59.074 57.891 1.183 RESID 37 (K): CB 27.597 27.597 34.200 -6.603 RESID 38 (T): N 107.877 107.877 111.063 -3.186 RESID 38 (T): HA 5.403 5.403 4.732 0.671 RESID 38 (T): CA 61.011 61.011 61.345 -0.334 RESID 38 (T): CB 72.829 72.829 70.631 2.198 RESID 39 (Y): N 117.837 117.837 118.444 -0.607 RESID 39 (Y): HA 5.714 5.714 5.263 0.451 RESID 39 (Y): CA 55.742 55.742 55.170 0.572 RESID 39 (Y): CB 43.579 43.579 41.325 2.254 RESID 40 (E): N 118.677 118.677 118.134 0.543 RESID 40 (E): HA 5.253 5.253 5.375 -0.122 RESID 40 (E): CA 54.059 54.059 54.919 -0.860 RESID 40 (E): CB 34.955 34.955 34.308 0.647 RESID 41 (V): N 121.838 121.838 120.144 1.694 RESID 41 (V): HA 5.159 5.159 4.400 0.759 RESID 41 (V): CA 59.540 59.540 60.764 -1.224 RESID 41 (V): CB 35.324 35.324 35.960 -0.636 RESID 42 (Y): N 126.740 126.740 120.052 6.688 RESID 42 (Y): HA 4.815 4.815 4.983 -0.168 RESID 42 (Y): CA 56.841 56.841 56.726 0.115 RESID 42 (Y): CB 42.293 42.293 40.105 2.188 RESID 43 (T): N 122.111 122.111 116.354 5.757 RESID 43 (T): HA 5.126 5.126 5.083 0.043 RESID 43 (T): CA 60.915 60.915 61.008 -0.093 RESID 43 (T): CB 70.667 70.667 71.657 -0.990 RESID 44 (G): N 112.123 112.123 114.970 -2.847 RESID 44 (G): CA 45.038 45.038 45.433 -0.395 RESID 45 (S): N 118.181 118.181 119.713 -1.532 RESID 45 (S): HA 4.736 4.736 4.897 -0.161 RESID 45 (S): CA 55.721 55.721 56.937 -1.216 RESID 45 (S): CB 64.234 64.234 65.530 -1.296 RESID 46 (P): HA 4.278 4.278 4.341 -0.063 RESID 46 (P): CA 64.903 64.903 64.520 0.383 RESID 46 (P): CB 32.100 32.100 32.186 -0.086 RESID 47 (L): N 115.053 115.053 117.206 -2.153 RESID 47 (L): HA 4.276 4.276 4.685 -0.409 RESID 47 (L): CA 54.820 54.820 56.918 -2.098 RESID 47 (L): CB 42.497 42.497 41.936 0.561 RESID 48 (S): N 114.930 114.930 110.161 4.769 RESID 48 (S): HA 4.418 4.418 4.581 -0.163 RESID 48 (S): CA 57.896 57.896 57.582 0.314 RESID 48 (S): CB 64.328 64.328 64.184 0.144 RESID 49 (N): N 121.801 121.801 120.751 1.050 RESID 49 (N): HA 4.683 4.683 4.386 0.297 RESID 49 (N): CA 53.247 53.247 53.608 -0.361 RESID 49 (N): CB 39.147 39.147 37.709 1.438 RESID 50 (G): N 108.685 108.685 110.465 -1.780 RESID 50 (G): CA 45.049 45.049 46.595 -1.546 RESID 51 (V): N 121.162 121.162 121.203 -0.041 RESID 51 (V): HA 4.394 4.394 4.524 -0.130 RESID 51 (V): CA 59.658 59.658 59.133 0.525 RESID 51 (V): CB 33.484 33.484 32.147 1.337 RESID 52 (P): HA 4.661 4.661 4.694 -0.033 RESID 52 (P): CA 62.893 62.893 62.152 0.741 RESID 52 (P): CB 32.896 32.896 32.624 0.272 RESID 53 (F): N 123.537 123.537 121.272 2.265 RESID 53 (F): HA 4.578 4.578 4.702 -0.124 RESID 53 (F): CA 57.762 57.762 56.845 0.917 RESID 53 (F): CB 40.652 40.652 42.753 -2.101 RESID 54 (R): N 124.570 124.570 124.561 0.009 RESID 54 (R): HA 4.894 4.894 4.960 -0.066 RESID 54 (R): CA 54.601 54.601 54.226 0.375 RESID 54 (R): CB 33.401 33.401 30.846 2.555 RESID 55 (G): N 107.998 107.998 111.546 -3.548 RESID 55 (G): CA 45.542 45.542 43.489 2.053 RESID 56 (T): N 114.021 114.021 114.851 -0.830 RESID 56 (T): HA 5.777 5.777 5.139 0.638 RESID 56 (T): CA 60.409 60.409 61.236 -0.827 RESID 56 (T): CB 72.641 72.641 71.538 1.103 RESID 57 (Y): N 115.684 115.684 124.488 -8.804 RESID 57 (Y): HA 6.256 6.256 5.270 0.986 RESID 57 (Y): CA 55.645 55.645 56.252 -0.607 RESID 57 (Y): CB 43.352 43.352 41.020 2.332 RESID 58 (I): N 118.048 118.048 119.369 -1.321 RESID 58 (I): HA 4.355 4.355 4.210 0.144 RESID 58 (I): CA 60.009 60.009 59.962 0.047 RESID 58 (I): CB 42.925 42.925 42.589 0.336 RESID 59 (I): N 124.887 124.887 125.080 -0.193 RESID 59 (I): HA 5.004 5.004 5.010 -0.006 RESID 59 (I): CA 58.275 58.275 58.791 -0.516 RESID 59 (I): CB 40.709 40.709 42.052 -1.343 RESID 60 (S): N 122.768 122.768 119.354 3.414 RESID 60 (S): HA 4.835 4.835 4.830 0.005 RESID 60 (S): CA 55.735 55.735 57.004 -1.269 RESID 60 (S): CB 63.250 63.250 65.279 -2.029 RESID 61 (L): N 129.303 129.303 124.320 4.983 RESID 61 (L): HA 3.846 3.846 4.232 -0.386 RESID 61 (L): CA 58.659 58.659 57.438 1.221 RESID 61 (L): CB 41.962 41.962 41.783 0.179 RESID 62 (D): N 118.454 118.454 120.023 -1.569 RESID 62 (D): HA 4.303 4.303 4.480 -0.177 RESID 62 (D): CA 57.114 57.114 56.583 0.531 RESID 62 (D): CB 40.178 40.178 40.320 -0.142 RESID 63 (E): N 115.083 115.083 116.662 -1.579 RESID 63 (E): HA 4.231 4.231 4.351 -0.120 RESID 63 (E): CA 55.915 55.915 55.819 0.096 RESID 63 (E): CB 31.398 31.398 29.669 1.729 RESID 64 (K): N 117.578 117.578 120.337 -2.759 RESID 65 (L): N 119.527 119.527 121.255 -1.728 RESID 65 (L): HA 5.150 5.150 4.966 0.184 RESID 65 (L): CA 53.355 53.355 53.647 -0.291 RESID 65 (L): CB 47.627 47.627 46.717 0.910 RESID 66 (I): N 123.527 123.527 123.067 0.460 RESID 66 (I): HA 5.003 5.003 5.043 -0.040 RESID 66 (I): CA 58.348 58.348 58.709 -0.361 RESID 66 (I): CB 42.093 42.093 41.165 0.928 RESID 67 (K): N 125.168 125.168 125.798 -0.630 RESID 67 (K): HA 4.407 4.407 5.003 -0.596 RESID 67 (K): CA 55.282 55.282 54.200 1.082 RESID 67 (K): CB 36.248 36.248 36.848 -0.600 RESID 68 (L): N 123.218 123.218 121.738 1.480 RESID 68 (L): HA 4.798 4.798 4.571 0.227 RESID 68 (L): CA 54.830 54.830 54.394 0.436 RESID 68 (L): CB 40.826 40.826 44.411 -3.585 RESID 69 (Y): N 119.751 119.751 123.263 -3.512 RESID 69 (Y): HA 5.424 5.424 5.646 -0.222 RESID 69 (Y): CA 57.166 57.166 56.537 0.629 RESID 69 (Y): CB 42.319 42.319 42.172 0.147 RESID 70 (D): N 120.335 120.335 124.792 -4.457 RESID 70 (D): HA 5.042 5.042 5.038 0.004 RESID 70 (D): CA 52.428 52.428 53.348 -0.920 RESID 70 (D): CB 42.210 42.210 42.281 -0.071 RESID 71 (K): N 117.975 117.975 117.517 0.458 RESID 71 (K): HA 4.205 4.205 4.046 0.159 RESID 71 (K): CA 58.189 58.189 58.840 -0.651 RESID 71 (K): CB 32.224 32.224 31.645 0.579 RESID 72 (E): N 119.779 119.779 118.786 0.993 RESID 72 (E): HA 4.276 4.276 4.504 -0.228 RESID 72 (E): CA 55.823 55.823 56.305 -0.482 RESID 72 (E): CB 29.639 29.639 29.884 -0.245 RESID 73 (E): N 112.572 112.572 115.735 -3.163 RESID 73 (E): HA 3.606 3.606 4.280 -0.674 RESID 73 (E): CA 58.091 58.091 57.198 0.893 RESID 73 (E): CB 26.900 26.900 27.374 -0.474 RESID 74 (H): N 118.561 118.561 118.932 -0.371 RESID 74 (H): HA 4.872 4.872 4.610 0.262 RESID 74 (H): CA 54.491 54.491 55.949 -1.458 RESID 74 (H): CB 28.650 28.650 29.449 -0.799 RESID 75 (C): N 126.459 126.459 125.306 1.153 RESID 75 (C): HA 4.050 4.050 3.840 0.210 RESID 75 (C): CA 58.539 58.539 58.913 -0.374 RESID 75 (C): CB 26.305 26.305 26.181 0.124 RESID 76 (T): N 123.868 123.868 116.719 7.149 RESID 76 (T): HA 4.115 4.115 4.274 -0.159 RESID 76 (T): CA 62.701 62.701 63.105 -0.404 RESID 76 (T): CB 68.451 68.451 69.522 -1.071 RESID 77 (E): N 120.185 120.185 118.574 1.611 RESID 77 (E): HA 4.175 4.175 4.505 -0.330 RESID 77 (E): CA 54.697 54.697 54.656 0.041 RESID 77 (E): CB 34.100 34.100 32.537 1.563 RESID 78 (Q): N 118.401 118.401 117.696 0.705 RESID 78 (Q): HA 4.697 4.697 4.854 -0.157 RESID 78 (Q): CA 53.933 53.933 54.710 -0.777 RESID 78 (Q): CB 31.842 31.842 30.510 1.332 RESID 79 (Y): N 116.069 116.069 123.008 -6.939 RESID 79 (Y): HA 4.850 4.850 4.964 -0.114 RESID 79 (Y): CA 55.999 55.999 56.048 -0.049 RESID 79 (Y): CB 41.813 41.813 40.188 1.625 RESID 80 (H): N 119.747 119.747 119.698 0.049 RESID 80 (H): HA 5.173 5.173 4.412 0.761 RESID 80 (H): CA 55.121 55.121 56.737 -1.616 RESID 80 (H): CB 29.720 29.720 31.277 -1.558 RESID 81 (I): N 126.268 126.268 120.711 5.557 RESID 81 (I): HA 4.220 4.220 3.977 0.243 RESID 81 (I): CA 61.739 61.739 61.809 -0.070 RESID 81 (I): CB 38.354 38.354 37.812 0.542 RESID 82 (L): N 127.552 127.552 127.980 -0.428 RESID 82 (L): HA 4.094 4.094 4.378 -0.284 RESID 82 (L): CA 55.392 55.392 56.283 -0.892 RESID 82 (L): CB 43.115 43.115 43.166 -0.051 RESID 83 (K): N 115.809 115.809 115.716 0.093 RESID 83 (K): HA 4.200 4.200 4.599 -0.399 RESID 83 (K): CA 55.693 55.693 54.938 0.755 RESID 83 (K): CB 36.922 36.922 36.210 0.712 RESID 84 (L): N 129.953 129.953 124.477 5.476 RESID 84 (L): HA 4.834 4.834 5.361 -0.527 RESID 84 (L): CA 53.614 53.614 53.627 -0.013 RESID 84 (L): CB 43.767 43.767 45.607 -1.840 RESID 85 (T): N 119.648 119.648 115.103 4.545 RESID 85 (T): HA 4.897 4.897 5.005 -0.108 RESID 85 (T): CA 58.717 58.717 59.911 -1.194 RESID 85 (T): CB 72.356 72.356 70.898 1.458 RESID 86 (S): N 108.790 108.790 113.006 -4.216 RESID 86 (S): HA 4.165 4.165 4.262 -0.097 RESID 86 (S): CA 60.370 60.370 60.760 -0.390 RESID 86 (S): CB 63.258 63.258 63.181 0.077 RESID 87 (K): N 116.161 116.161 116.942 -0.781 RESID 87 (K): HA 4.514 4.514 4.415 0.099 RESID 87 (K): CA 56.479 56.479 56.411 0.068 RESID 87 (K): CB 36.364 36.364 34.925 1.438 RESID 88 (E): N 119.485 119.485 120.086 -0.601 RESID 88 (E): HA 5.463 5.463 4.739 0.724 RESID 88 (E): CA 55.595 55.595 55.522 0.073 RESID 88 (E): CB 35.601 35.601 32.610 2.991 RESID 89 (M): N 122.595 122.595 124.033 -1.438 RESID 89 (M): HA 4.940 4.940 4.917 0.023 RESID 89 (M): CA 53.785 53.785 54.120 -0.335 RESID 89 (M): CB 36.210 36.210 36.370 -0.160 RESID 90 (K): N 124.449 124.449 122.357 2.092 RESID 90 (K): HA 4.795 4.795 4.751 0.044 RESID 90 (K): CA 55.353 55.353 55.557 -0.204 RESID 90 (K): CB 36.763 36.763 33.306 3.458 RESID 91 (W): N 125.457 125.457 125.298 0.159 RESID 91 (W): HA 5.514 5.514 4.901 0.613 RESID 91 (W): CA 52.510 52.510 56.411 -3.901 RESID 91 (W): CB 34.752 34.752 31.040 3.712 RESID 92 (E): N 123.111 123.111 121.325 1.786 RESID 92 (E): HA 4.875 4.875 5.068 -0.193 RESID 92 (E): C 176.109 176.109 177.008 -0.899 RESID 92 (E): CA 53.610 53.610 53.780 -0.170 RESID 92 (E): CB 33.384 33.384 33.572 -0.188 RESID 93 (N): N 126.757 126.757 126.225 0.532 RESID 93 (N): HA 4.403 4.403 4.438 -0.035 RESID 93 (N): CA 54.992 54.992 57.144 -2.152 RESID 93 (N): CB 37.603 37.603 38.771 -1.168 RESID 94 (A): N 130.509 130.509 121.078 9.431 RESID 94 (A): HA 4.205 4.205 3.950 0.255 RESID 94 (A): CA 52.062 52.062 53.956 -1.894 RESID 94 (A): CB 19.010 19.010 16.927 2.083 RESID 95 (S): N 114.601 114.601 115.553 -0.952 RESID 95 (S): HA 4.545 4.545 4.823 -0.278 RESID 95 (S): CA 54.544 54.544 54.244 0.300 RESID 95 (S): CB 63.081 63.081 63.189 -0.108 RESID 96 (P): HA 4.304 4.304 4.465 -0.161 RESID 96 (P): CA 64.589 64.589 63.928 0.661 RESID 96 (P): CB 32.258 32.258 31.801 0.457 RESID 97 (K): N 118.117 118.117 114.977 3.140 RESID 97 (K): HA 4.148 4.148 4.419 -0.271 RESID 97 (K): CA 57.447 57.447 56.615 0.832 RESID 97 (K): CB 31.991 31.991 32.152 -0.161 RESID 98 (D): N 119.820 119.820 120.376 -0.556 RESID 98 (D): HA 4.325 4.325 4.683 -0.358 RESID 98 (D): CA 54.598 54.598 53.616 0.982 RESID 98 (D): CB 40.782 40.782 42.449 -1.667 RESID 99 (G): N 107.593 107.593 108.202 -0.609 RESID 99 (G): CA 45.636 45.636 45.118 0.518 RESID 100 (N): N 119.859 119.859 119.758 0.101 RESID 100 (N): HA 4.720 4.720 4.807 -0.087 RESID 100 (N): C 175.832 175.832 173.827 2.005 RESID 100 (N): CA 53.853 53.853 51.825 2.028 RESID 100 (N): CB 38.772 38.772 42.364 -3.592 RESID 101 (S): N 117.380 117.380 114.086 3.294 RESID 101 (S): HA 4.533 4.533 4.774 -0.241 RESID 101 (S): C 175.075 175.075 173.172 1.903 RESID 101 (S): CA 57.658 57.658 57.631 0.027 RESID 101 (S): CB 64.927 64.927 66.686 -1.759 RESID 102 (D): N 123.193 123.193 120.655 2.538 RESID 102 (D): HA 4.606 4.606 5.033 -0.427 RESID 102 (D): C 177.297 177.297 175.924 1.373 RESID 102 (D): CA 55.558 55.558 53.564 1.994 RESID 102 (D): CB 40.668 40.668 41.150 -0.482 RESID 103 (K): N 117.188 117.188 118.896 -1.708 RESID 103 (K): HA 5.397 5.397 4.454 0.943 RESID 103 (K): CA 55.561 55.561 56.164 -0.603 RESID 103 (K): CB 39.951 39.951 33.285 6.666 RESID 104 (R): N 122.088 122.088 118.121 3.967 RESID 104 (R): HA 4.808 4.808 4.624 0.184 RESID 104 (R): C 174.517 174.517 174.729 -0.212 RESID 104 (R): CA 55.684 55.684 54.724 0.960 RESID 104 (R): CB 33.949 33.949 30.438 3.511 RESID 105 (L): N 126.226 126.226 124.348 1.878 RESID 105 (L): HA 5.489 5.489 4.408 1.081 RESID 105 (L): CA 55.142 55.142 55.356 -0.214 RESID 105 (L): CB 45.852 45.852 42.228 3.624 RESID 106 (E): N 120.408 120.408 125.678 -5.270 RESID 106 (E): HA 5.345 5.345 4.808 0.537 RESID 106 (E): CA 54.248 54.248 55.406 -1.158 RESID 106 (E): CB 34.552 34.552 30.004 4.548 RESID 107 (K): N 127.864 127.864 120.852 7.012 RESID 107 (K): HA 3.474 3.474 3.154 0.320 RESID 107 (K): CA 56.904 56.904 57.691 -0.787 RESID 107 (K): CB 32.373 32.373 32.114 0.260 RESID 108 (Y): N 127.870 127.870 120.789 7.081 RESID 108 (Y): HA 4.441 4.441 4.612 -0.171 RESID 108 (Y): CA 57.519 57.519 56.763 0.756 RESID 108 (Y): CB 40.123 40.123 38.413 1.710 RESID 109 (N): N 123.534 123.534 127.159 -3.625 RESID 109 (N): HA 4.576 4.576 4.648 -0.072 RESID 109 (N): CA 53.020 53.020 51.825 1.195 RESID 109 (N): CB 40.596 40.596 37.914 2.682 N HA C CA CB H RESID 3 (E): 0.067 -0.237 ----- -0.043 0.197 ----- RESID 4 (D): -3.136 -0.386 ----- 0.372 -0.515 ----- RESID 5 (D): 0.540 -0.152 ----- -0.719 -0.828 ----- RESID 6 (K): 0.578 -0.371 ----- 0.975 0.163 ----- RESID 7 (V): -2.856 -0.079 ----- -0.553 1.855 ----- RESID 8 (E): 0.524 0.023 ----- -1.025 -2.284 ----- RESID 9 (I): 0.736 -0.298 ----- -1.079 -0.775 ----- RESID 10 (P): ----- 0.025 ----- 0.411 0.642 ----- RESID 11 (Q): -5.695 -0.032 -1.804 -2.030 0.196 ----- RESID 12 (L): -2.696 -0.180 ----- 0.332 1.342 ----- RESID 13 (V): -3.516 -0.177 ----- 0.712 0.677 ----- RESID 14 (G): 7.925 ----- ----- -1.055 ----- ----- RESID 15 (K): 2.026 0.573 ----- -0.768 1.327 ----- RESID 16 (W): 3.206 0.066 ----- -1.212 1.641 ----- RESID 17 (I): 0.709 0.201 ----- -0.547 -0.394 ----- RESID 18 (V): -0.275 -0.309 ----- 1.600 0.166 ----- RESID 19 (K): 7.644 0.250 ----- -2.147 1.523 ----- RESID 20 (E): -0.752 -0.255 ----- 0.520 1.641 ----- RESID 21 (P): ----- 0.199 ----- -0.066 2.408 ----- RESID 22 (V): 0.406 0.149 ----- -0.609 0.739 ----- RESID 23 (L): 1.114 -0.042 ----- 0.063 0.245 ----- RESID 24 (Q): -1.426 0.115 ----- -1.823 0.587 ----- RESID 25 (D): -2.250 -0.033 ----- -1.039 -0.479 ----- RESID 26 (D): -4.111 -0.203 ----- 1.464 -1.064 ----- RESID 27 (F): -4.113 0.075 ----- -1.876 1.137 ----- RESID 28 (V): 1.753 -0.109 ----- 1.297 0.386 ----- RESID 29 (T): 7.524 0.527 ----- 0.375 -1.299 ----- RESID 30 (C): 1.628 0.411 ----- -2.059 2.545 ----- RESID 31 (Y): 2.633 0.608 ----- -2.480 5.470 ----- RESID 32 (T): -0.811 0.389 ----- 0.392 0.262 ----- RESID 33 (F): -0.658 0.009 ----- 1.593 -0.680 ----- RESID 34 (N): 1.829 0.303 ----- 1.016 -0.776 ----- RESID 35 (A): 5.401 -0.060 ----- 0.324 -0.639 ----- RESID 36 (D): 3.021 -0.273 ----- -0.875 -1.722 ----- RESID 37 (K): -11.580 -1.342 ----- 1.183 -6.603 ----- RESID 38 (T): -3.186 0.671 ----- -0.334 2.198 ----- RESID 39 (Y): -0.607 0.451 ----- 0.572 2.254 ----- RESID 40 (E): 0.543 -0.122 ----- -0.860 0.647 ----- RESID 41 (V): 1.694 0.759 ----- -1.224 -0.636 ----- RESID 42 (Y): 6.688 -0.168 ----- 0.115 2.188 ----- RESID 43 (T): 5.757 0.043 ----- -0.093 -0.990 ----- RESID 44 (G): -2.847 ----- ----- -0.395 ----- ----- RESID 45 (S): -1.532 -0.161 ----- -1.216 -1.296 ----- RESID 46 (P): ----- -0.063 ----- 0.383 -0.086 ----- RESID 47 (L): -2.153 -0.409 ----- -2.098 0.561 ----- RESID 48 (S): 4.769 -0.163 ----- 0.314 0.144 ----- RESID 49 (N): 1.050 0.297 ----- -0.361 1.438 ----- RESID 50 (G): -1.780 ----- ----- -1.546 ----- ----- RESID 51 (V): -0.041 -0.130 ----- 0.525 1.337 ----- RESID 52 (P): ----- -0.033 ----- 0.741 0.272 ----- RESID 53 (F): 2.265 -0.124 ----- 0.917 -2.101 ----- RESID 54 (R): 0.009 -0.066 ----- 0.375 2.555 ----- RESID 55 (G): -3.548 ----- ----- 2.053 ----- ----- RESID 56 (T): -0.830 0.638 ----- -0.827 1.103 ----- RESID 57 (Y): -8.804 0.986 ----- -0.607 2.332 ----- RESID 58 (I): -1.321 0.144 ----- 0.047 0.336 ----- RESID 59 (I): -0.193 -0.006 ----- -0.516 -1.343 ----- RESID 60 (S): 3.414 0.005 ----- -1.269 -2.029 ----- RESID 61 (L): 4.983 -0.386 ----- 1.221 0.179 ----- RESID 62 (D): -1.569 -0.177 ----- 0.531 -0.142 ----- RESID 63 (E): -1.579 -0.120 ----- 0.096 1.729 ----- RESID 64 (K): -2.759 ----- ----- ----- ----- ----- RESID 65 (L): -1.728 0.184 ----- -0.291 0.910 ----- RESID 66 (I): 0.460 -0.040 ----- -0.361 0.928 ----- RESID 67 (K): -0.630 -0.596 ----- 1.082 -0.600 ----- RESID 68 (L): 1.480 0.227 ----- 0.436 -3.585 ----- RESID 69 (Y): -3.512 -0.222 ----- 0.629 0.147 ----- RESID 70 (D): -4.457 0.004 ----- -0.920 -0.071 ----- RESID 71 (K): 0.458 0.159 ----- -0.651 0.579 ----- RESID 72 (E): 0.993 -0.228 ----- -0.482 -0.245 ----- RESID 73 (E): -3.163 -0.674 ----- 0.893 -0.474 ----- RESID 74 (H): -0.371 0.262 ----- -1.458 -0.799 ----- RESID 75 (C): 1.153 0.210 ----- -0.374 0.124 ----- RESID 76 (T): 7.149 -0.159 ----- -0.404 -1.071 ----- RESID 77 (E): 1.611 -0.330 ----- 0.041 1.563 ----- RESID 78 (Q): 0.705 -0.157 ----- -0.777 1.332 ----- RESID 79 (Y): -6.939 -0.114 ----- -0.049 1.625 ----- RESID 80 (H): 0.049 0.761 ----- -1.616 -1.558 ----- RESID 81 (I): 5.557 0.243 ----- -0.070 0.542 ----- RESID 82 (L): -0.428 -0.284 ----- -0.892 -0.051 ----- RESID 83 (K): 0.093 -0.399 ----- 0.755 0.712 ----- RESID 84 (L): 5.476 -0.527 ----- -0.013 -1.840 ----- RESID 85 (T): 4.545 -0.108 ----- -1.194 1.458 ----- RESID 86 (S): -4.216 -0.097 ----- -0.390 0.077 ----- RESID 87 (K): -0.781 0.099 ----- 0.068 1.438 ----- RESID 88 (E): -0.601 0.724 ----- 0.073 2.991 ----- RESID 89 (M): -1.438 0.023 ----- -0.335 -0.160 ----- RESID 90 (K): 2.092 0.044 ----- -0.204 3.458 ----- RESID 91 (W): 0.159 0.613 ----- -3.901 3.712 ----- RESID 92 (E): 1.786 -0.193 -0.899 -0.170 -0.188 ----- RESID 93 (N): 0.532 -0.035 ----- -2.152 -1.168 ----- RESID 94 (A): 9.431 0.255 ----- -1.894 2.083 ----- RESID 95 (S): -0.952 -0.278 ----- 0.300 -0.108 ----- RESID 96 (P): ----- -0.161 ----- 0.661 0.457 ----- RESID 97 (K): 3.140 -0.271 ----- 0.832 -0.161 ----- RESID 98 (D): -0.556 -0.358 ----- 0.982 -1.667 ----- RESID 99 (G): -0.609 ----- ----- 0.518 ----- ----- RESID 100 (N): 0.101 -0.087 2.005 2.028 -3.592 ----- RESID 101 (S): 3.294 -0.241 1.903 0.027 -1.759 ----- RESID 102 (D): 2.538 -0.427 1.373 1.994 -0.482 ----- RESID 103 (K): -1.708 0.943 ----- -0.603 6.666 ----- RESID 104 (R): 3.967 0.184 -0.212 0.960 3.511 ----- RESID 105 (L): 1.878 1.081 ----- -0.214 3.624 ----- RESID 106 (E): -5.270 0.537 ----- -1.158 4.548 ----- RESID 107 (K): 7.012 0.320 ----- -0.787 0.260 ----- RESID 108 (Y): 7.081 -0.171 ----- 0.756 1.710 ----- RESID 109 (N): -3.625 -0.072 ----- 1.195 2.682 ----- DATA CS_STAT_INFO N RMS: 3.598 ppm Count: 102 Average Difference: -0.349 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 102 Average Difference: -0.018 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.507 ppm Count: 6 Average Difference: -0.394 +/- 1.594 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 107 Average Difference: 0.182 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.887 ppm Count: 102 Average Difference: -0.441 +/- 1.843 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.686 -0.166 RESID 2 (D): CA 55.206 55.206 54.213 0.993 RESID 2 (D): CB 41.225 41.225 42.208 -0.983 RESID 3 (E): N 119.869 119.869 123.367 -3.498 RESID 3 (E): HA 4.199 4.199 4.534 -0.335 RESID 3 (E): CA 57.029 57.029 56.279 0.750 RESID 3 (E): CB 29.820 29.820 30.287 -0.467 RESID 4 (D): N 119.650 119.650 121.473 -1.823 RESID 4 (D): HA 4.440 4.440 4.817 -0.377 RESID 4 (D): CA 55.118 55.118 53.830 1.288 RESID 4 (D): CB 41.245 41.245 40.964 0.281 RESID 5 (D): N 119.339 119.339 119.360 -0.021 RESID 5 (D): HA 4.630 4.630 4.378 0.252 RESID 5 (D): CA 53.761 53.761 55.702 -1.941 RESID 5 (D): CB 40.866 40.866 40.244 0.622 RESID 6 (K): N 121.265 121.265 114.585 6.680 RESID 6 (K): HA 4.217 4.217 4.549 -0.332 RESID 6 (K): CA 56.109 56.109 54.033 2.076 RESID 6 (K): CB 33.916 33.916 35.063 -1.147 RESID 7 (V): N 122.743 122.743 122.670 0.073 RESID 7 (V): HA 4.051 4.051 4.326 -0.275 RESID 7 (V): CA 62.504 62.504 62.509 -0.005 RESID 7 (V): CB 33.738 33.738 32.388 1.350 RESID 8 (E): N 129.254 129.254 128.402 0.852 RESID 8 (E): HA 4.604 4.604 4.640 -0.036 RESID 8 (E): CA 54.083 54.083 54.808 -0.725 RESID 8 (E): CB 30.047 30.047 33.368 -3.321 RESID 9 (I): N 123.662 123.662 124.117 -0.455 RESID 9 (I): HA 3.819 3.819 3.974 -0.155 RESID 9 (I): CA 63.426 63.426 65.656 -2.230 RESID 9 (I): CB 34.840 34.840 35.129 -0.289 RESID 10 (P): HA 4.338 4.338 4.383 -0.045 RESID 10 (P): CA 65.786 65.786 65.383 0.403 RESID 10 (P): CB 31.859 31.859 31.149 0.710 RESID 11 (Q): N 112.602 112.602 115.873 -3.271 RESID 11 (Q): HA 4.222 4.222 4.272 -0.050 RESID 11 (Q): C 176.461 176.461 177.475 -1.014 RESID 11 (Q): CA 55.805 55.805 57.002 -1.197 RESID 11 (Q): CB 27.861 27.861 27.671 0.190 RESID 12 (L): N 119.555 119.555 120.199 -0.644 RESID 12 (L): HA 3.908 3.908 4.424 -0.516 RESID 12 (L): CA 58.115 58.115 57.987 0.128 RESID 12 (L): CB 43.303 43.303 41.971 1.332 RESID 13 (V): N 112.720 112.720 116.914 -4.194 RESID 13 (V): HA 3.752 3.752 3.957 -0.205 RESID 13 (V): CA 64.717 64.717 64.840 -0.123 RESID 13 (V): CB 32.029 32.029 30.927 1.101 RESID 14 (G): N 116.042 116.042 106.359 9.683 RESID 14 (G): CA 43.751 43.751 44.203 -0.452 RESID 15 (K): N 120.788 120.788 119.415 1.373 RESID 15 (K): HA 5.185 5.185 4.715 0.470 RESID 15 (K): CA 55.797 55.797 55.671 0.126 RESID 15 (K): CB 35.159 35.159 34.670 0.489 RESID 16 (W): N 123.983 123.983 122.352 1.631 RESID 16 (W): HA 4.915 4.915 5.102 -0.187 RESID 16 (W): CA 55.800 55.800 56.629 -0.829 RESID 16 (W): CB 34.179 34.179 31.839 2.340 RESID 17 (I): N 122.229 122.229 123.722 -1.493 RESID 17 (I): HA 4.892 4.892 4.282 0.610 RESID 17 (I): CA 58.782 58.782 61.233 -2.451 RESID 17 (I): CB 40.584 40.584 40.026 0.558 RESID 18 (V): N 126.326 126.326 127.567 -1.241 RESID 18 (V): HA 3.841 3.841 4.393 -0.552 RESID 18 (V): CA 64.643 64.643 61.994 2.649 RESID 18 (V): CB 31.568 31.568 30.508 1.060 RESID 19 (K): N 129.061 129.061 122.171 6.890 RESID 19 (K): HA 4.456 4.456 4.509 -0.053 RESID 19 (K): CA 54.524 54.524 55.889 -1.365 RESID 19 (K): CB 33.173 33.173 33.341 -0.168 RESID 20 (E): N 118.305 118.305 119.865 -1.560 RESID 20 (E): HA 4.390 4.390 4.624 -0.234 RESID 20 (E): CA 54.118 54.118 54.130 -0.012 RESID 20 (E): CB 33.513 33.513 31.450 2.063 RESID 21 (P): HA 4.607 4.607 4.412 0.195 RESID 21 (P): CA 62.630 62.630 62.633 -0.003 RESID 21 (P): CB 34.790 34.790 32.624 2.166 RESID 22 (V): N 119.998 119.998 119.190 0.808 RESID 22 (V): HA 4.017 4.017 4.204 -0.187 RESID 22 (V): CA 62.374 62.374 60.493 1.881 RESID 22 (V): CB 32.937 32.937 33.594 -0.657 RESID 23 (L): N 128.343 128.343 126.397 1.946 RESID 23 (L): HA 4.447 4.447 4.707 -0.260 RESID 23 (L): CA 54.190 54.190 54.072 0.118 RESID 23 (L): CB 42.828 42.828 43.335 -0.507 RESID 24 (Q): N 117.971 117.971 119.742 -1.771 RESID 24 (Q): HA 4.260 4.260 4.465 -0.205 RESID 24 (Q): CA 55.598 55.598 55.739 -0.141 RESID 24 (Q): CB 30.104 30.104 29.525 0.579 RESID 25 (D): N 117.501 117.501 118.298 -0.797 RESID 25 (D): HA 4.206 4.206 4.272 -0.066 RESID 25 (D): CA 55.769 55.769 56.827 -1.058 RESID 25 (D): CB 39.962 39.962 40.191 -0.229 RESID 26 (D): N 112.782 112.782 119.437 -6.655 RESID 26 (D): HA 4.335 4.335 4.633 -0.298 RESID 26 (D): CA 55.159 55.159 53.803 1.356 RESID 26 (D): CB 39.737 39.737 41.845 -2.108 RESID 27 (F): N 118.623 118.623 123.379 -4.756 RESID 27 (F): HA 4.427 4.427 4.493 -0.066 RESID 27 (F): CA 58.011 58.011 59.293 -1.282 RESID 27 (F): CB 40.533 40.533 38.540 1.993 RESID 28 (V): N 119.117 119.117 117.121 1.996 RESID 28 (V): HA 4.500 4.500 4.687 -0.187 RESID 28 (V): CA 60.900 60.900 59.059 1.841 RESID 28 (V): CB 36.175 36.175 35.173 1.002 RESID 29 (T): N 124.304 124.304 115.185 9.119 RESID 29 (T): HA 5.212 5.212 4.579 0.633 RESID 29 (T): CA 62.051 62.051 62.011 0.040 RESID 29 (T): CB 70.541 70.541 72.393 -1.852 RESID 30 (C): N 123.969 123.969 121.162 2.807 RESID 30 (C): HA 5.581 5.581 5.316 0.265 RESID 30 (C): CA 56.066 56.066 57.262 -1.196 RESID 30 (C): CB 31.010 31.010 28.729 2.281 RESID 31 (Y): N 125.131 125.131 125.128 0.003 RESID 31 (Y): HA 5.165 5.165 4.731 0.434 RESID 31 (Y): CA 57.270 57.270 59.656 -2.386 RESID 31 (Y): CB 43.631 43.631 39.663 3.968 RESID 32 (T): N 118.682 118.682 117.091 1.591 RESID 32 (T): HA 5.122 5.122 4.947 0.175 RESID 32 (T): CA 61.828 61.828 61.944 -0.117 RESID 32 (T): CB 70.848 70.848 70.888 -0.040 RESID 33 (F): N 123.161 123.161 125.192 -2.031 RESID 33 (F): HA 4.844 4.844 4.769 0.075 RESID 33 (F): CA 57.983 57.983 57.843 0.141 RESID 33 (F): CB 40.905 40.905 40.722 0.183 RESID 34 (N): N 119.699 119.699 117.202 2.497 RESID 34 (N): HA 5.355 5.355 5.101 0.254 RESID 34 (N): CA 52.483 52.483 51.591 0.892 RESID 34 (N): CB 41.443 41.443 41.657 -0.214 RESID 35 (A): N 128.044 128.044 121.030 7.014 RESID 35 (A): HA 4.167 4.167 4.253 -0.086 RESID 35 (A): CA 54.814 54.814 54.640 0.174 RESID 35 (A): CB 18.405 18.405 19.208 -0.803 RESID 36 (D): N 116.944 116.944 112.208 4.736 RESID 36 (D): HA 4.437 4.437 4.634 -0.197 RESID 36 (D): CA 53.395 53.395 53.860 -0.465 RESID 36 (D): CB 39.512 39.512 41.024 -1.512 RESID 37 (K): N 108.202 108.202 121.158 -12.956 RESID 37 (K): HA 3.264 3.264 4.547 -1.283 RESID 37 (K): CA 59.074 59.074 57.308 1.766 RESID 37 (K): CB 27.597 27.597 34.462 -6.865 RESID 38 (T): N 107.877 107.877 109.949 -2.072 RESID 38 (T): HA 5.403 5.403 4.767 0.636 RESID 38 (T): CA 61.011 61.011 60.132 0.879 RESID 38 (T): CB 72.829 72.829 70.153 2.676 RESID 39 (Y): N 117.837 117.837 116.283 1.554 RESID 39 (Y): HA 5.714 5.714 5.313 0.401 RESID 39 (Y): CA 55.742 55.742 55.318 0.424 RESID 39 (Y): CB 43.579 43.579 40.798 2.781 RESID 40 (E): N 118.677 118.677 117.938 0.739 RESID 40 (E): HA 5.253 5.253 5.138 0.115 RESID 40 (E): CA 54.059 54.059 54.396 -0.337 RESID 40 (E): CB 34.955 34.955 34.408 0.547 RESID 41 (V): N 121.838 121.838 119.065 2.773 RESID 41 (V): HA 5.159 5.159 4.064 1.095 RESID 41 (V): CA 59.540 59.540 60.211 -0.671 RESID 41 (V): CB 35.324 35.324 35.039 0.285 RESID 42 (Y): N 126.740 126.740 119.211 7.529 RESID 42 (Y): HA 4.815 4.815 4.931 -0.116 RESID 42 (Y): CA 56.841 56.841 56.769 0.072 RESID 42 (Y): CB 42.293 42.293 40.299 1.994 RESID 43 (T): N 122.111 122.111 115.461 6.650 RESID 43 (T): HA 5.126 5.126 5.033 0.093 RESID 43 (T): CA 60.915 60.915 60.349 0.566 RESID 43 (T): CB 70.667 70.667 72.086 -1.419 RESID 44 (G): N 112.123 112.123 113.955 -1.832 RESID 44 (G): CA 45.038 45.038 45.667 -0.629 RESID 45 (S): N 118.181 118.181 115.256 2.925 RESID 45 (S): HA 4.736 4.736 4.324 0.412 RESID 45 (S): CA 55.721 55.721 58.948 -3.227 RESID 45 (S): CB 64.234 64.234 62.528 1.706 RESID 46 (P): HA 4.278 4.278 4.453 -0.175 RESID 46 (P): CA 64.903 64.903 64.602 0.301 RESID 46 (P): CB 32.100 32.100 32.130 -0.030 RESID 47 (L): N 115.053 115.053 116.921 -1.868 RESID 47 (L): HA 4.276 4.276 4.508 -0.232 RESID 47 (L): CA 54.820 54.820 54.368 0.452 RESID 47 (L): CB 42.497 42.497 42.388 0.109 RESID 48 (S): N 114.930 114.930 115.887 -0.957 RESID 48 (S): HA 4.418 4.418 4.324 0.094 RESID 48 (S): CA 57.896 57.896 58.494 -0.598 RESID 48 (S): CB 64.328 64.328 63.282 1.046 RESID 49 (N): N 121.801 121.801 120.010 1.791 RESID 49 (N): HA 4.683 4.683 3.657 1.026 RESID 49 (N): CA 53.247 53.247 54.493 -1.246 RESID 49 (N): CB 39.147 39.147 38.173 0.974 RESID 50 (G): N 108.685 108.685 105.651 3.034 RESID 50 (G): CA 45.049 45.049 46.121 -1.072 RESID 51 (V): N 121.162 121.162 121.297 -0.135 RESID 51 (V): HA 4.394 4.394 4.399 -0.005 RESID 51 (V): CA 59.658 59.658 59.649 0.009 RESID 51 (V): CB 33.484 33.484 32.942 0.542 RESID 52 (P): HA 4.661 4.661 4.522 0.139 RESID 52 (P): CA 62.893 62.893 62.416 0.477 RESID 52 (P): CB 32.896 32.896 32.823 0.073 RESID 53 (F): N 123.537 123.537 120.487 3.050 RESID 53 (F): HA 4.578 4.578 4.721 -0.143 RESID 53 (F): CA 57.762 57.762 56.913 0.849 RESID 53 (F): CB 40.652 40.652 42.957 -2.305 RESID 54 (R): N 124.570 124.570 125.435 -0.865 RESID 54 (R): HA 4.894 4.894 4.510 0.384 RESID 54 (R): CA 54.601 54.601 54.086 0.515 RESID 54 (R): CB 33.401 33.401 32.902 0.499 RESID 55 (G): N 107.998 107.998 109.315 -1.317 RESID 55 (G): CA 45.542 45.542 44.967 0.575 RESID 56 (T): N 114.021 114.021 113.728 0.293 RESID 56 (T): HA 5.777 5.777 4.986 0.791 RESID 56 (T): CA 60.409 60.409 60.320 0.089 RESID 56 (T): CB 72.641 72.641 71.946 0.695 RESID 57 (Y): N 115.684 115.684 121.183 -5.499 RESID 57 (Y): HA 6.256 6.256 5.665 0.591 RESID 57 (Y): CA 55.645 55.645 56.311 -0.666 RESID 57 (Y): CB 43.352 43.352 41.230 2.122 RESID 58 (I): N 118.048 118.048 120.726 -2.678 RESID 58 (I): HA 4.355 4.355 4.323 0.032 RESID 58 (I): CA 60.009 60.009 59.682 0.327 RESID 58 (I): CB 42.925 42.925 42.451 0.474 RESID 59 (I): N 124.887 124.887 124.048 0.839 RESID 59 (I): HA 5.004 5.004 4.992 0.012 RESID 59 (I): CA 58.275 58.275 59.508 -1.233 RESID 59 (I): CB 40.709 40.709 41.939 -1.230 RESID 60 (S): N 122.768 122.768 120.435 2.333 RESID 60 (S): HA 4.835 4.835 4.622 0.213 RESID 60 (S): CA 55.735 55.735 58.146 -2.411 RESID 60 (S): CB 63.250 63.250 63.966 -0.716 RESID 61 (L): N 129.303 129.303 124.014 5.289 RESID 61 (L): HA 3.846 3.846 4.273 -0.427 RESID 61 (L): CA 58.659 58.659 57.536 1.123 RESID 61 (L): CB 41.962 41.962 42.090 -0.128 RESID 62 (D): N 118.454 118.454 117.660 0.794 RESID 62 (D): HA 4.303 4.303 4.487 -0.184 RESID 62 (D): CA 57.114 57.114 55.580 1.534 RESID 62 (D): CB 40.178 40.178 40.758 -0.580 RESID 63 (E): N 115.083 115.083 119.438 -4.355 RESID 63 (E): HA 4.231 4.231 4.296 -0.065 RESID 63 (E): CA 55.915 55.915 55.920 -0.005 RESID 63 (E): CB 31.398 31.398 30.613 0.784 RESID 64 (K): N 117.578 117.578 122.722 -5.144 RESID 65 (L): N 119.527 119.527 123.854 -4.327 RESID 65 (L): HA 5.150 5.150 4.860 0.290 RESID 65 (L): CA 53.355 53.355 53.621 -0.266 RESID 65 (L): CB 47.627 47.627 46.136 1.491 RESID 66 (I): N 123.527 123.527 125.411 -1.884 RESID 66 (I): HA 5.003 5.003 5.078 -0.075 RESID 66 (I): CA 58.348 58.348 58.794 -0.446 RESID 66 (I): CB 42.093 42.093 41.737 0.356 RESID 67 (K): N 125.168 125.168 126.240 -1.072 RESID 67 (K): HA 4.407 4.407 5.104 -0.697 RESID 67 (K): CA 55.282 55.282 54.328 0.954 RESID 67 (K): CB 36.248 36.248 36.483 -0.234 RESID 68 (L): N 123.218 123.218 121.735 1.483 RESID 68 (L): HA 4.798 4.798 5.077 -0.279 RESID 68 (L): CA 54.830 54.830 53.472 1.358 RESID 68 (L): CB 40.826 40.826 43.414 -2.588 RESID 69 (Y): N 119.751 119.751 122.504 -2.753 RESID 69 (Y): HA 5.424 5.424 5.138 0.286 RESID 69 (Y): CA 57.166 57.166 56.970 0.196 RESID 69 (Y): CB 42.319 42.319 41.216 1.103 RESID 70 (D): N 120.335 120.335 121.713 -1.378 RESID 70 (D): HA 5.042 5.042 5.272 -0.230 RESID 70 (D): CA 52.428 52.428 53.472 -1.044 RESID 70 (D): CB 42.210 42.210 42.070 0.140 RESID 71 (K): N 117.975 117.975 120.721 -2.746 RESID 71 (K): HA 4.205 4.205 3.992 0.213 RESID 71 (K): CA 58.189 58.189 58.716 -0.527 RESID 71 (K): CB 32.224 32.224 32.034 0.190 RESID 72 (E): N 119.779 119.779 116.954 2.825 RESID 72 (E): HA 4.276 4.276 4.208 0.068 RESID 72 (E): CA 55.823 55.823 57.055 -1.232 RESID 72 (E): CB 29.639 29.639 29.435 0.204 RESID 73 (E): N 112.572 112.572 116.316 -3.744 RESID 73 (E): HA 3.606 3.606 4.227 -0.621 RESID 73 (E): CA 58.091 58.091 57.334 0.757 RESID 73 (E): CB 26.900 26.900 28.784 -1.883 RESID 74 (H): N 118.561 118.561 113.725 4.836 RESID 74 (H): HA 4.872 4.872 4.657 0.215 RESID 74 (H): CA 54.491 54.491 54.341 0.150 RESID 74 (H): CB 28.650 28.650 30.431 -1.781 RESID 75 (C): N 126.459 126.459 122.206 4.253 RESID 75 (C): HA 4.050 4.050 3.206 0.844 RESID 75 (C): CA 58.539 58.539 59.051 -0.512 RESID 75 (C): CB 26.305 26.305 28.360 -2.055 RESID 76 (T): N 123.868 123.868 121.715 2.153 RESID 76 (T): HA 4.115 4.115 4.553 -0.438 RESID 76 (T): CA 62.701 62.701 62.599 0.102 RESID 76 (T): CB 68.451 68.451 70.557 -2.106 RESID 77 (E): N 120.185 120.185 119.704 0.481 RESID 77 (E): HA 4.175 4.175 4.389 -0.214 RESID 77 (E): CA 54.697 54.697 55.428 -0.731 RESID 77 (E): CB 34.100 34.100 31.919 2.181 RESID 78 (Q): N 118.401 118.401 118.166 0.235 RESID 78 (Q): HA 4.697 4.697 4.991 -0.294 RESID 78 (Q): CA 53.933 53.933 55.236 -1.303 RESID 78 (Q): CB 31.842 31.842 30.980 0.862 RESID 79 (Y): N 116.069 116.069 121.028 -4.959 RESID 79 (Y): HA 4.850 4.850 4.853 -0.003 RESID 79 (Y): CA 55.999 55.999 56.072 -0.073 RESID 79 (Y): CB 41.813 41.813 41.069 0.744 RESID 80 (H): N 119.747 119.747 121.244 -1.497 RESID 80 (H): HA 5.173 5.173 4.534 0.639 RESID 80 (H): CA 55.121 55.121 56.132 -1.010 RESID 80 (H): CB 29.720 29.720 29.753 -0.033 RESID 81 (I): N 126.268 126.268 127.527 -1.259 RESID 81 (I): HA 4.220 4.220 3.554 0.666 RESID 81 (I): CA 61.739 61.739 61.633 0.106 RESID 81 (I): CB 38.354 38.354 35.587 2.767 RESID 82 (L): N 127.552 127.552 126.089 1.463 RESID 82 (L): HA 4.094 4.094 4.112 -0.018 RESID 82 (L): CA 55.392 55.392 57.017 -1.625 RESID 82 (L): CB 43.115 43.115 42.188 0.927 RESID 83 (K): N 115.809 115.809 114.861 0.948 RESID 83 (K): HA 4.200 4.200 4.511 -0.311 RESID 83 (K): CA 55.693 55.693 55.475 0.218 RESID 83 (K): CB 36.922 36.922 36.055 0.867 RESID 84 (L): N 129.953 129.953 125.577 4.376 RESID 84 (L): HA 4.834 4.834 5.278 -0.444 RESID 84 (L): CA 53.614 53.614 54.214 -0.600 RESID 84 (L): CB 43.767 43.767 45.111 -1.344 RESID 85 (T): N 119.648 119.648 116.515 3.133 RESID 85 (T): HA 4.897 4.897 4.999 -0.102 RESID 85 (T): CA 58.717 58.717 59.460 -0.743 RESID 85 (T): CB 72.356 72.356 71.942 0.414 RESID 86 (S): N 108.790 108.790 115.446 -6.656 RESID 86 (S): HA 4.165 4.165 4.233 -0.068 RESID 86 (S): CA 60.370 60.370 60.839 -0.469 RESID 86 (S): CB 63.258 63.258 63.168 0.090 RESID 87 (K): N 116.161 116.161 114.064 2.097 RESID 87 (K): HA 4.514 4.514 4.484 0.030 RESID 87 (K): CA 56.479 56.479 56.149 0.330 RESID 87 (K): CB 36.364 36.364 34.566 1.798 RESID 88 (E): N 119.485 119.485 122.271 -2.786 RESID 88 (E): HA 5.463 5.463 4.618 0.845 RESID 88 (E): CA 55.595 55.595 56.103 -0.508 RESID 88 (E): CB 35.601 35.601 32.666 2.934 RESID 89 (M): N 122.595 122.595 126.631 -4.036 RESID 89 (M): HA 4.940 4.940 4.974 -0.034 RESID 89 (M): CA 53.785 53.785 54.382 -0.597 RESID 89 (M): CB 36.210 36.210 35.431 0.779 RESID 90 (K): N 124.449 124.449 127.979 -3.530 RESID 90 (K): HA 4.795 4.795 4.579 0.216 RESID 90 (K): CA 55.353 55.353 56.109 -0.756 RESID 90 (K): CB 36.763 36.763 32.538 4.226 RESID 91 (W): N 125.457 125.457 126.702 -1.245 RESID 91 (W): HA 5.514 5.514 4.964 0.550 RESID 91 (W): CA 52.510 52.510 56.044 -3.534 RESID 91 (W): CB 34.752 34.752 30.558 4.194 RESID 92 (E): N 123.111 123.111 125.785 -2.674 RESID 92 (E): HA 4.875 4.875 4.620 0.255 RESID 92 (E): C 176.109 176.109 176.168 -0.059 RESID 92 (E): CA 53.610 53.610 54.255 -0.645 RESID 92 (E): CB 33.384 33.384 32.772 0.612 RESID 93 (N): N 126.757 126.757 122.941 3.816 RESID 93 (N): HA 4.403 4.403 4.307 0.096 RESID 93 (N): CA 54.992 54.992 56.748 -1.756 RESID 93 (N): CB 37.603 37.603 38.356 -0.753 RESID 94 (A): N 130.509 130.509 118.745 11.764 RESID 94 (A): HA 4.205 4.205 3.758 0.447 RESID 94 (A): CA 52.062 52.062 53.798 -1.736 RESID 94 (A): CB 19.010 19.010 17.368 1.642 RESID 95 (S): N 114.601 114.601 115.398 -0.797 RESID 95 (S): HA 4.545 4.545 4.906 -0.361 RESID 95 (S): CA 54.544 54.544 54.646 -0.102 RESID 95 (S): CB 63.081 63.081 63.667 -0.586 RESID 96 (P): HA 4.304 4.304 4.548 -0.244 RESID 96 (P): CA 64.589 64.589 64.147 0.442 RESID 96 (P): CB 32.258 32.258 31.799 0.459 RESID 97 (K): N 118.117 118.117 117.387 0.730 RESID 97 (K): HA 4.148 4.148 4.384 -0.236 RESID 97 (K): CA 57.447 57.447 56.620 0.827 RESID 97 (K): CB 31.991 31.991 32.801 -0.810 RESID 98 (D): N 119.820 119.820 118.822 0.998 RESID 98 (D): HA 4.325 4.325 4.523 -0.198 RESID 98 (D): CA 54.598 54.598 55.275 -0.677 RESID 98 (D): CB 40.782 40.782 41.547 -0.765 RESID 99 (G): N 107.593 107.593 107.530 0.063 RESID 99 (G): CA 45.636 45.636 44.669 0.967 RESID 100 (N): N 119.859 119.859 118.707 1.152 RESID 100 (N): HA 4.720 4.720 4.893 -0.173 RESID 100 (N): C 175.832 175.832 174.212 1.620 RESID 100 (N): CA 53.853 53.853 52.538 1.315 RESID 100 (N): CB 38.772 38.772 40.499 -1.727 RESID 101 (S): N 117.380 117.380 111.961 5.419 RESID 101 (S): HA 4.533 4.533 4.672 -0.139 RESID 101 (S): C 175.075 175.075 172.670 2.405 RESID 101 (S): CA 57.658 57.658 57.653 0.005 RESID 101 (S): CB 64.927 64.927 66.494 -1.567 RESID 102 (D): N 123.193 123.193 118.161 5.032 RESID 102 (D): HA 4.606 4.606 5.443 -0.837 RESID 102 (D): C 177.297 177.297 175.402 1.895 RESID 102 (D): CA 55.558 55.558 53.302 2.256 RESID 102 (D): CB 40.668 40.668 41.965 -1.297 RESID 103 (K): N 117.188 117.188 121.226 -4.038 RESID 103 (K): HA 5.397 5.397 4.973 0.424 RESID 103 (K): CA 55.561 55.561 54.455 1.106 RESID 103 (K): CB 39.951 39.951 35.526 4.425 RESID 104 (R): N 122.088 122.088 119.161 2.927 RESID 104 (R): HA 4.808 4.808 5.007 -0.199 RESID 104 (R): C 174.517 174.517 175.881 -1.364 RESID 104 (R): CA 55.684 55.684 54.689 0.995 RESID 104 (R): CB 33.949 33.949 30.518 3.430 RESID 105 (L): N 126.226 126.226 126.384 -0.158 RESID 105 (L): HA 5.489 5.489 4.386 1.103 RESID 105 (L): CA 55.142 55.142 55.448 -0.306 RESID 105 (L): CB 45.852 45.852 41.747 4.105 RESID 106 (E): N 120.408 120.408 123.197 -2.789 RESID 106 (E): HA 5.345 5.345 5.285 0.060 RESID 106 (E): CA 54.248 54.248 55.397 -1.149 RESID 106 (E): CB 34.552 34.552 31.788 2.764 RESID 107 (K): N 127.864 127.864 121.062 6.802 RESID 107 (K): HA 3.474 3.474 3.378 0.096 RESID 107 (K): CA 56.904 56.904 56.819 0.085 RESID 107 (K): CB 32.373 32.373 32.688 -0.314 RESID 108 (Y): N 127.870 127.870 125.669 2.201 RESID 108 (Y): HA 4.441 4.441 4.260 0.181 RESID 108 (Y): CA 57.519 57.519 59.058 -1.539 RESID 108 (Y): CB 40.123 40.123 38.371 1.752 RESID 109 (N): N 123.534 123.534 127.547 -4.013 RESID 109 (N): HA 4.576 4.576 4.463 0.113 RESID 109 (N): CA 53.020 53.020 52.802 0.218 RESID 109 (N): CB 40.596 40.596 37.879 2.717 N HA C CA CB H RESID 3 (E): -3.498 -0.335 ----- 0.750 -0.467 ----- RESID 4 (D): -1.823 -0.377 ----- 1.288 0.281 ----- RESID 5 (D): -0.021 0.252 ----- -1.941 0.622 ----- RESID 6 (K): 6.680 -0.332 ----- 2.076 -1.147 ----- RESID 7 (V): 0.073 -0.275 ----- -0.005 1.350 ----- RESID 8 (E): 0.852 -0.036 ----- -0.725 -3.321 ----- RESID 9 (I): -0.455 -0.155 ----- -2.230 -0.289 ----- RESID 10 (P): ----- -0.045 ----- 0.403 0.710 ----- RESID 11 (Q): -3.271 -0.050 -1.014 -1.197 0.190 ----- RESID 12 (L): -0.644 -0.516 ----- 0.128 1.332 ----- RESID 13 (V): -4.194 -0.205 ----- -0.123 1.101 ----- RESID 14 (G): 9.683 ----- ----- -0.452 ----- ----- RESID 15 (K): 1.373 0.470 ----- 0.126 0.489 ----- RESID 16 (W): 1.631 -0.187 ----- -0.829 2.340 ----- RESID 17 (I): -1.493 0.610 ----- -2.451 0.558 ----- RESID 18 (V): -1.241 -0.552 ----- 2.649 1.060 ----- RESID 19 (K): 6.890 -0.053 ----- -1.365 -0.168 ----- RESID 20 (E): -1.560 -0.234 ----- -0.012 2.063 ----- RESID 21 (P): ----- 0.195 ----- -0.003 2.166 ----- RESID 22 (V): 0.808 -0.187 ----- 1.881 -0.657 ----- RESID 23 (L): 1.946 -0.260 ----- 0.118 -0.507 ----- RESID 24 (Q): -1.771 -0.205 ----- -0.141 0.579 ----- RESID 25 (D): -0.797 -0.066 ----- -1.058 -0.229 ----- RESID 26 (D): -6.655 -0.298 ----- 1.356 -2.108 ----- RESID 27 (F): -4.756 -0.066 ----- -1.282 1.993 ----- RESID 28 (V): 1.996 -0.187 ----- 1.841 1.002 ----- RESID 29 (T): 9.119 0.633 ----- 0.040 -1.852 ----- RESID 30 (C): 2.807 0.265 ----- -1.196 2.281 ----- RESID 31 (Y): 0.003 0.434 ----- -2.386 3.968 ----- RESID 32 (T): 1.591 0.175 ----- -0.117 -0.040 ----- RESID 33 (F): -2.031 0.075 ----- 0.141 0.183 ----- RESID 34 (N): 2.497 0.254 ----- 0.892 -0.214 ----- RESID 35 (A): 7.014 -0.086 ----- 0.174 -0.803 ----- RESID 36 (D): 4.736 -0.197 ----- -0.465 -1.512 ----- RESID 37 (K): -12.956 -1.283 ----- 1.766 -6.865 ----- RESID 38 (T): -2.072 0.636 ----- 0.879 2.676 ----- RESID 39 (Y): 1.554 0.401 ----- 0.424 2.781 ----- RESID 40 (E): 0.739 0.115 ----- -0.337 0.547 ----- RESID 41 (V): 2.773 1.095 ----- -0.671 0.285 ----- RESID 42 (Y): 7.529 -0.116 ----- 0.072 1.994 ----- RESID 43 (T): 6.650 0.093 ----- 0.566 -1.419 ----- RESID 44 (G): -1.832 ----- ----- -0.629 ----- ----- RESID 45 (S): 2.925 0.412 ----- -3.227 1.706 ----- RESID 46 (P): ----- -0.175 ----- 0.301 -0.030 ----- RESID 47 (L): -1.868 -0.232 ----- 0.452 0.109 ----- RESID 48 (S): -0.957 0.094 ----- -0.598 1.046 ----- RESID 49 (N): 1.791 1.026 ----- -1.246 0.974 ----- RESID 50 (G): 3.034 ----- ----- -1.072 ----- ----- RESID 51 (V): -0.135 -0.005 ----- 0.009 0.542 ----- RESID 52 (P): ----- 0.139 ----- 0.477 0.073 ----- RESID 53 (F): 3.050 -0.143 ----- 0.849 -2.305 ----- RESID 54 (R): -0.865 0.384 ----- 0.515 0.499 ----- RESID 55 (G): -1.317 ----- ----- 0.575 ----- ----- RESID 56 (T): 0.293 0.791 ----- 0.089 0.695 ----- RESID 57 (Y): -5.499 0.591 ----- -0.666 2.122 ----- RESID 58 (I): -2.678 0.032 ----- 0.327 0.474 ----- RESID 59 (I): 0.839 0.012 ----- -1.233 -1.230 ----- RESID 60 (S): 2.333 0.213 ----- -2.411 -0.716 ----- RESID 61 (L): 5.289 -0.427 ----- 1.123 -0.128 ----- RESID 62 (D): 0.794 -0.184 ----- 1.534 -0.580 ----- RESID 63 (E): -4.355 -0.065 ----- -0.005 0.784 ----- RESID 64 (K): -5.144 ----- ----- ----- ----- ----- RESID 65 (L): -4.327 0.290 ----- -0.266 1.491 ----- RESID 66 (I): -1.884 -0.075 ----- -0.446 0.356 ----- RESID 67 (K): -1.072 -0.697 ----- 0.954 -0.234 ----- RESID 68 (L): 1.483 -0.279 ----- 1.358 -2.588 ----- RESID 69 (Y): -2.753 0.286 ----- 0.196 1.103 ----- RESID 70 (D): -1.378 -0.230 ----- -1.044 0.140 ----- RESID 71 (K): -2.746 0.213 ----- -0.527 0.190 ----- RESID 72 (E): 2.825 0.068 ----- -1.232 0.204 ----- RESID 73 (E): -3.744 -0.621 ----- 0.757 -1.883 ----- RESID 74 (H): 4.836 0.215 ----- 0.150 -1.781 ----- RESID 75 (C): 4.253 0.844 ----- -0.512 -2.055 ----- RESID 76 (T): 2.153 -0.438 ----- 0.102 -2.106 ----- RESID 77 (E): 0.481 -0.214 ----- -0.731 2.181 ----- RESID 78 (Q): 0.235 -0.294 ----- -1.303 0.862 ----- RESID 79 (Y): -4.959 -0.003 ----- -0.073 0.744 ----- RESID 80 (H): -1.497 0.639 ----- -1.010 -0.033 ----- RESID 81 (I): -1.259 0.666 ----- 0.106 2.767 ----- RESID 82 (L): 1.463 -0.018 ----- -1.625 0.927 ----- RESID 83 (K): 0.948 -0.311 ----- 0.218 0.867 ----- RESID 84 (L): 4.376 -0.444 ----- -0.600 -1.344 ----- RESID 85 (T): 3.133 -0.102 ----- -0.743 0.414 ----- RESID 86 (S): -6.656 -0.068 ----- -0.469 0.090 ----- RESID 87 (K): 2.097 0.030 ----- 0.330 1.798 ----- RESID 88 (E): -2.786 0.845 ----- -0.508 2.934 ----- RESID 89 (M): -4.036 -0.034 ----- -0.597 0.779 ----- RESID 90 (K): -3.530 0.216 ----- -0.756 4.226 ----- RESID 91 (W): -1.245 0.550 ----- -3.534 4.194 ----- RESID 92 (E): -2.674 0.255 -0.059 -0.645 0.612 ----- RESID 93 (N): 3.816 0.096 ----- -1.756 -0.753 ----- RESID 94 (A): 11.764 0.447 ----- -1.736 1.642 ----- RESID 95 (S): -0.797 -0.361 ----- -0.102 -0.586 ----- RESID 96 (P): ----- -0.244 ----- 0.442 0.459 ----- RESID 97 (K): 0.730 -0.236 ----- 0.827 -0.810 ----- RESID 98 (D): 0.998 -0.198 ----- -0.677 -0.765 ----- RESID 99 (G): 0.063 ----- ----- 0.967 ----- ----- RESID 100 (N): 1.152 -0.173 1.620 1.315 -1.727 ----- RESID 101 (S): 5.419 -0.139 2.405 0.005 -1.567 ----- RESID 102 (D): 5.032 -0.837 1.895 2.256 -1.297 ----- RESID 103 (K): -4.038 0.424 ----- 1.106 4.425 ----- RESID 104 (R): 2.927 -0.199 -1.364 0.995 3.430 ----- RESID 105 (L): -0.158 1.103 ----- -0.306 4.105 ----- RESID 106 (E): -2.789 0.060 ----- -1.149 2.764 ----- RESID 107 (K): 6.802 0.096 ----- 0.085 -0.314 ----- RESID 108 (Y): 2.201 0.181 ----- -1.539 1.752 ----- RESID 109 (N): -4.013 0.113 ----- 0.218 2.717 ----- DATA CS_STAT_INFO N RMS: 3.854 ppm Count: 102 Average Difference: -0.355 +/- 3.856 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 102 Average Difference: -0.031 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.575 ppm Count: 6 Average Difference: -0.580 +/- 1.604 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 107 Average Difference: 0.157 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.801 ppm Count: 102 Average Difference: -0.415 +/- 1.761 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.569 -0.049 RESID 2 (D): CA 55.206 55.206 53.805 1.401 RESID 2 (D): CB 41.225 41.225 41.538 -0.313 RESID 3 (E): N 119.869 119.869 120.321 -0.452 RESID 3 (E): HA 4.199 4.199 4.434 -0.235 RESID 3 (E): CA 57.029 57.029 55.710 1.319 RESID 3 (E): CB 29.820 29.820 30.178 -0.358 RESID 4 (D): N 119.650 119.650 118.349 1.301 RESID 4 (D): HA 4.440 4.440 4.404 0.036 RESID 4 (D): CA 55.118 55.118 55.337 -0.219 RESID 4 (D): CB 41.245 41.245 40.349 0.896 RESID 5 (D): N 119.339 119.339 112.600 6.739 RESID 5 (D): HA 4.630 4.630 4.649 -0.019 RESID 5 (D): CA 53.761 53.761 53.914 -0.153 RESID 5 (D): CB 40.866 40.866 41.696 -0.830 RESID 6 (K): N 121.265 121.265 120.467 0.798 RESID 6 (K): HA 4.217 4.217 4.513 -0.296 RESID 6 (K): CA 56.109 56.109 55.342 0.767 RESID 6 (K): CB 33.916 33.916 33.971 -0.055 RESID 7 (V): N 122.743 122.743 121.953 0.790 RESID 7 (V): HA 4.051 4.051 4.204 -0.152 RESID 7 (V): CA 62.504 62.504 62.617 -0.113 RESID 7 (V): CB 33.738 33.738 32.620 1.118 RESID 8 (E): N 129.254 129.254 126.323 2.931 RESID 8 (E): HA 4.604 4.604 4.511 0.093 RESID 8 (E): CA 54.083 54.083 55.196 -1.113 RESID 8 (E): CB 30.047 30.047 32.590 -2.543 RESID 9 (I): N 123.662 123.662 123.621 0.041 RESID 9 (I): HA 3.819 3.819 4.078 -0.259 RESID 9 (I): CA 63.426 63.426 64.839 -1.413 RESID 9 (I): CB 34.840 34.840 36.437 -1.597 RESID 10 (P): HA 4.338 4.338 4.461 -0.123 RESID 10 (P): CA 65.786 65.786 64.248 1.538 RESID 10 (P): CB 31.859 31.859 31.363 0.496 RESID 11 (Q): N 112.602 112.602 117.848 -5.246 RESID 11 (Q): HA 4.222 4.222 4.191 0.031 RESID 11 (Q): C 176.461 176.461 178.035 -1.574 RESID 11 (Q): CA 55.805 55.805 58.621 -2.816 RESID 11 (Q): CB 27.861 27.861 28.224 -0.363 RESID 12 (L): N 119.555 119.555 121.765 -2.210 RESID 12 (L): HA 3.908 3.908 4.102 -0.194 RESID 12 (L): CA 58.115 58.115 57.959 0.157 RESID 12 (L): CB 43.303 43.303 41.879 1.424 RESID 13 (V): N 112.720 112.720 115.318 -2.598 RESID 13 (V): HA 3.752 3.752 4.063 -0.311 RESID 13 (V): CA 64.717 64.717 64.274 0.443 RESID 13 (V): CB 32.029 32.029 31.123 0.906 RESID 14 (G): N 116.042 116.042 106.456 9.586 RESID 14 (G): CA 43.751 43.751 43.909 -0.158 RESID 15 (K): N 120.788 120.788 118.733 2.055 RESID 15 (K): HA 5.185 5.185 5.052 0.133 RESID 15 (K): CA 55.797 55.797 54.980 0.817 RESID 15 (K): CB 35.159 35.159 35.873 -0.714 RESID 16 (W): N 123.983 123.983 120.501 3.482 RESID 16 (W): HA 4.915 4.915 4.917 -0.002 RESID 16 (W): CA 55.800 55.800 57.081 -1.280 RESID 16 (W): CB 34.179 34.179 31.826 2.353 RESID 17 (I): N 122.229 122.229 122.986 -0.757 RESID 17 (I): HA 4.892 4.892 4.397 0.495 RESID 17 (I): CA 58.782 58.782 61.170 -2.388 RESID 17 (I): CB 40.584 40.584 39.741 0.843 RESID 18 (V): N 126.326 126.326 125.231 1.095 RESID 18 (V): HA 3.841 3.841 3.991 -0.150 RESID 18 (V): CA 64.643 64.643 61.922 2.721 RESID 18 (V): CB 31.568 31.568 30.604 0.964 RESID 19 (K): N 129.061 129.061 120.130 8.931 RESID 19 (K): HA 4.456 4.456 4.174 0.282 RESID 19 (K): CA 54.524 54.524 56.945 -2.421 RESID 19 (K): CB 33.173 33.173 32.227 0.946 RESID 20 (E): N 118.305 118.305 117.993 0.312 RESID 20 (E): HA 4.390 4.390 4.652 -0.262 RESID 20 (E): CA 54.118 54.118 52.860 1.258 RESID 20 (E): CB 33.513 33.513 31.695 1.818 RESID 21 (P): HA 4.607 4.607 4.383 0.224 RESID 21 (P): CA 62.630 62.630 63.042 -0.412 RESID 21 (P): CB 34.790 34.790 32.355 2.435 RESID 22 (V): N 119.998 119.998 121.142 -1.144 RESID 22 (V): HA 4.017 4.017 4.008 0.009 RESID 22 (V): CA 62.374 62.374 61.366 1.008 RESID 22 (V): CB 32.937 32.937 33.185 -0.248 RESID 23 (L): N 128.343 128.343 125.497 2.846 RESID 23 (L): HA 4.447 4.447 4.549 -0.102 RESID 23 (L): CA 54.190 54.190 54.515 -0.325 RESID 23 (L): CB 42.828 42.828 42.520 0.307 RESID 24 (Q): N 117.971 117.971 119.412 -1.441 RESID 24 (Q): HA 4.260 4.260 4.345 -0.085 RESID 24 (Q): CA 55.598 55.598 56.551 -0.953 RESID 24 (Q): CB 30.104 30.104 29.364 0.740 RESID 25 (D): N 117.501 117.501 118.142 -0.641 RESID 25 (D): HA 4.206 4.206 4.254 -0.048 RESID 25 (D): CA 55.769 55.769 56.837 -1.068 RESID 25 (D): CB 39.962 39.962 40.189 -0.227 RESID 26 (D): N 112.782 112.782 119.225 -6.443 RESID 26 (D): HA 4.335 4.335 4.671 -0.336 RESID 26 (D): CA 55.159 55.159 53.521 1.638 RESID 26 (D): CB 39.737 39.737 41.669 -1.932 RESID 27 (F): N 118.623 118.623 122.290 -3.667 RESID 27 (F): HA 4.427 4.427 4.383 0.044 RESID 27 (F): CA 58.011 58.011 59.340 -1.329 RESID 27 (F): CB 40.533 40.533 38.250 2.283 RESID 28 (V): N 119.117 119.117 118.712 0.405 RESID 28 (V): HA 4.500 4.500 4.606 -0.106 RESID 28 (V): CA 60.900 60.900 60.120 0.780 RESID 28 (V): CB 36.175 36.175 35.179 0.996 RESID 29 (T): N 124.304 124.304 118.175 6.129 RESID 29 (T): HA 5.212 5.212 4.694 0.518 RESID 29 (T): CA 62.051 62.051 61.715 0.336 RESID 29 (T): CB 70.541 70.541 71.860 -1.319 RESID 30 (C): N 123.969 123.969 121.497 2.472 RESID 30 (C): HA 5.581 5.581 5.267 0.314 RESID 30 (C): CA 56.066 56.066 56.430 -0.364 RESID 30 (C): CB 31.010 31.010 28.586 2.424 RESID 31 (Y): N 125.131 125.131 126.823 -1.692 RESID 31 (Y): HA 5.165 5.165 4.682 0.483 RESID 31 (Y): CA 57.270 57.270 57.834 -0.564 RESID 31 (Y): CB 43.631 43.631 37.576 6.055 RESID 32 (T): N 118.682 118.682 118.814 -0.132 RESID 32 (T): HA 5.122 5.122 4.760 0.362 RESID 32 (T): CA 61.828 61.828 61.230 0.598 RESID 32 (T): CB 70.848 70.848 71.578 -0.730 RESID 33 (F): N 123.161 123.161 122.521 0.640 RESID 33 (F): HA 4.844 4.844 4.966 -0.122 RESID 33 (F): CA 57.983 57.983 56.683 1.300 RESID 33 (F): CB 40.905 40.905 41.600 -0.695 RESID 34 (N): N 119.699 119.699 121.596 -1.897 RESID 34 (N): HA 5.355 5.355 4.938 0.417 RESID 34 (N): CA 52.483 52.483 53.318 -0.835 RESID 34 (N): CB 41.443 41.443 40.754 0.689 RESID 35 (A): N 128.044 128.044 122.865 5.179 RESID 35 (A): HA 4.167 4.167 4.124 0.043 RESID 35 (A): CA 54.814 54.814 55.178 -0.364 RESID 35 (A): CB 18.405 18.405 19.065 -0.660 RESID 36 (D): N 116.944 116.944 111.916 5.028 RESID 36 (D): HA 4.437 4.437 4.650 -0.213 RESID 36 (D): CA 53.395 53.395 54.458 -1.062 RESID 36 (D): CB 39.512 39.512 40.505 -0.994 RESID 37 (K): N 108.202 108.202 118.421 -10.219 RESID 37 (K): HA 3.264 3.264 4.233 -0.969 RESID 37 (K): CA 59.074 59.074 57.761 1.313 RESID 37 (K): CB 27.597 27.597 32.456 -4.859 RESID 38 (T): N 107.877 107.877 111.576 -3.699 RESID 38 (T): HA 5.403 5.403 4.687 0.716 RESID 38 (T): CA 61.011 61.011 61.654 -0.643 RESID 38 (T): CB 72.829 72.829 69.831 2.998 RESID 39 (Y): N 117.837 117.837 118.575 -0.738 RESID 39 (Y): HA 5.714 5.714 5.367 0.347 RESID 39 (Y): CA 55.742 55.742 55.258 0.484 RESID 39 (Y): CB 43.579 43.579 41.221 2.358 RESID 40 (E): N 118.677 118.677 118.696 -0.019 RESID 40 (E): HA 5.253 5.253 5.367 -0.114 RESID 40 (E): CA 54.059 54.059 54.638 -0.579 RESID 40 (E): CB 34.955 34.955 34.307 0.648 RESID 41 (V): N 121.838 121.838 120.579 1.259 RESID 41 (V): HA 5.159 5.159 4.612 0.547 RESID 41 (V): CA 59.540 59.540 60.143 -0.603 RESID 41 (V): CB 35.324 35.324 36.039 -0.715 RESID 42 (Y): N 126.740 126.740 121.522 5.218 RESID 42 (Y): HA 4.815 4.815 5.101 -0.286 RESID 42 (Y): CA 56.841 56.841 56.674 0.167 RESID 42 (Y): CB 42.293 42.293 40.299 1.994 RESID 43 (T): N 122.111 122.111 116.945 5.166 RESID 43 (T): HA 5.126 5.126 4.894 0.232 RESID 43 (T): CA 60.915 60.915 60.994 -0.079 RESID 43 (T): CB 70.667 70.667 71.199 -0.532 RESID 44 (G): N 112.123 112.123 115.056 -2.933 RESID 44 (G): CA 45.038 45.038 45.719 -0.681 RESID 45 (S): N 118.181 118.181 119.780 -1.599 RESID 45 (S): HA 4.736 4.736 4.887 -0.151 RESID 45 (S): CA 55.721 55.721 55.634 0.087 RESID 45 (S): CB 64.234 64.234 65.480 -1.246 RESID 46 (P): HA 4.278 4.278 4.619 -0.341 RESID 46 (P): CA 64.903 64.903 64.287 0.616 RESID 46 (P): CB 32.100 32.100 32.282 -0.182 RESID 47 (L): N 115.053 115.053 116.576 -1.523 RESID 47 (L): HA 4.276 4.276 4.612 -0.336 RESID 47 (L): CA 54.820 54.820 55.250 -0.430 RESID 47 (L): CB 42.497 42.497 43.490 -0.993 RESID 48 (S): N 114.930 114.930 114.335 0.595 RESID 48 (S): HA 4.418 4.418 4.604 -0.186 RESID 48 (S): CA 57.896 57.896 58.027 -0.131 RESID 48 (S): CB 64.328 64.328 64.578 -0.250 RESID 49 (N): N 121.801 121.801 121.521 0.280 RESID 49 (N): HA 4.683 4.683 4.093 0.590 RESID 49 (N): CA 53.247 53.247 53.691 -0.444 RESID 49 (N): CB 39.147 39.147 38.189 0.958 RESID 50 (G): N 108.685 108.685 108.931 -0.246 RESID 50 (G): CA 45.049 45.049 45.948 -0.899 RESID 51 (V): N 121.162 121.162 121.850 -0.688 RESID 51 (V): HA 4.394 4.394 4.468 -0.074 RESID 51 (V): CA 59.658 59.658 59.686 -0.028 RESID 51 (V): CB 33.484 33.484 32.419 1.065 RESID 52 (P): HA 4.661 4.661 4.533 0.128 RESID 52 (P): CA 62.893 62.893 62.377 0.516 RESID 52 (P): CB 32.896 32.896 32.592 0.304 RESID 53 (F): N 123.537 123.537 120.988 2.549 RESID 53 (F): HA 4.578 4.578 4.823 -0.245 RESID 53 (F): CA 57.762 57.762 56.222 1.540 RESID 53 (F): CB 40.652 40.652 43.086 -2.434 RESID 54 (R): N 124.570 124.570 121.458 3.112 RESID 54 (R): HA 4.894 4.894 5.276 -0.382 RESID 54 (R): CA 54.601 54.601 53.579 1.022 RESID 54 (R): CB 33.401 33.401 33.915 -0.514 RESID 55 (G): N 107.998 107.998 106.477 1.521 RESID 55 (G): CA 45.542 45.542 45.527 0.015 RESID 56 (T): N 114.021 114.021 115.592 -1.571 RESID 56 (T): HA 5.777 5.777 5.028 0.749 RESID 56 (T): CA 60.409 60.409 60.856 -0.447 RESID 56 (T): CB 72.641 72.641 71.605 1.036 RESID 57 (Y): N 115.684 115.684 122.773 -7.089 RESID 57 (Y): HA 6.256 6.256 5.037 1.219 RESID 57 (Y): CA 55.645 55.645 56.188 -0.543 RESID 57 (Y): CB 43.352 43.352 40.072 3.280 RESID 58 (I): N 118.048 118.048 125.274 -7.226 RESID 58 (I): HA 4.355 4.355 4.420 -0.065 RESID 58 (I): CA 60.009 60.009 60.215 -0.206 RESID 58 (I): CB 42.925 42.925 40.221 2.704 RESID 59 (I): N 124.887 124.887 125.834 -0.947 RESID 59 (I): HA 5.004 5.004 4.290 0.714 RESID 59 (I): CA 58.275 58.275 60.199 -1.924 RESID 59 (I): CB 40.709 40.709 37.258 3.451 RESID 60 (S): N 122.768 122.768 118.385 4.383 RESID 60 (S): HA 4.835 4.835 4.502 0.333 RESID 60 (S): CA 55.735 55.735 58.073 -2.338 RESID 60 (S): CB 63.250 63.250 64.374 -1.124 RESID 61 (L): N 129.303 129.303 120.893 8.410 RESID 61 (L): HA 3.846 3.846 4.105 -0.259 RESID 61 (L): CA 58.659 58.659 57.769 0.890 RESID 61 (L): CB 41.962 41.962 40.687 1.275 RESID 62 (D): N 118.454 118.454 115.652 2.802 RESID 62 (D): HA 4.303 4.303 4.711 -0.408 RESID 62 (D): CA 57.114 57.114 54.756 2.358 RESID 62 (D): CB 40.178 40.178 41.174 -0.996 RESID 63 (E): N 115.083 115.083 119.077 -3.994 RESID 63 (E): HA 4.231 4.231 4.404 -0.173 RESID 63 (E): CA 55.915 55.915 56.579 -0.664 RESID 63 (E): CB 31.398 31.398 29.890 1.508 RESID 64 (K): N 117.578 117.578 119.165 -1.587 RESID 65 (L): N 119.527 119.527 113.496 6.031 RESID 65 (L): HA 5.150 5.150 4.568 0.582 RESID 65 (L): CA 53.355 53.355 53.424 -0.069 RESID 65 (L): CB 47.627 47.627 45.837 1.790 RESID 66 (I): N 123.527 123.527 119.259 4.268 RESID 66 (I): HA 5.003 5.003 4.953 0.050 RESID 66 (I): CA 58.348 58.348 59.546 -1.198 RESID 66 (I): CB 42.093 42.093 41.196 0.897 RESID 67 (K): N 125.168 125.168 128.354 -3.186 RESID 67 (K): HA 4.407 4.407 4.955 -0.548 RESID 67 (K): CA 55.282 55.282 54.276 1.006 RESID 67 (K): CB 36.248 36.248 34.861 1.387 RESID 68 (L): N 123.218 123.218 124.928 -1.710 RESID 68 (L): HA 4.798 4.798 4.612 0.185 RESID 68 (L): CA 54.830 54.830 54.952 -0.122 RESID 68 (L): CB 40.826 40.826 42.751 -1.925 RESID 69 (Y): N 119.751 119.751 122.212 -2.461 RESID 69 (Y): HA 5.424 5.424 5.424 0.000 RESID 69 (Y): CA 57.166 57.166 56.474 0.692 RESID 69 (Y): CB 42.319 42.319 41.361 0.958 RESID 70 (D): N 120.335 120.335 119.533 0.802 RESID 70 (D): HA 5.042 5.042 5.175 -0.133 RESID 70 (D): CA 52.428 52.428 51.869 0.559 RESID 70 (D): CB 42.210 42.210 42.303 -0.093 RESID 71 (K): N 117.975 117.975 118.011 -0.036 RESID 71 (K): HA 4.205 4.205 4.178 0.027 RESID 71 (K): CA 58.189 58.189 58.516 -0.327 RESID 71 (K): CB 32.224 32.224 31.911 0.313 RESID 72 (E): N 119.779 119.779 118.433 1.346 RESID 72 (E): HA 4.276 4.276 4.440 -0.164 RESID 72 (E): CA 55.823 55.823 56.173 -0.350 RESID 72 (E): CB 29.639 29.639 29.965 -0.326 RESID 73 (E): N 112.572 112.572 116.173 -3.601 RESID 73 (E): HA 3.606 3.606 4.220 -0.614 RESID 73 (E): CA 58.091 58.091 57.581 0.510 RESID 73 (E): CB 26.900 26.900 27.274 -0.374 RESID 74 (H): N 118.561 118.561 113.601 4.960 RESID 74 (H): HA 4.872 4.872 4.846 0.026 RESID 74 (H): CA 54.491 54.491 53.531 0.960 RESID 74 (H): CB 28.650 28.650 31.284 -2.634 RESID 75 (C): N 126.459 126.459 119.023 7.436 RESID 75 (C): HA 4.050 4.050 4.266 -0.216 RESID 75 (C): CA 58.539 58.539 58.041 0.498 RESID 75 (C): CB 26.305 26.305 27.874 -1.569 RESID 76 (T): N 123.868 123.868 119.636 4.232 RESID 76 (T): HA 4.115 4.115 4.449 -0.334 RESID 76 (T): CA 62.701 62.701 62.288 0.413 RESID 76 (T): CB 68.451 68.451 69.337 -0.886 RESID 77 (E): N 120.185 120.185 119.028 1.157 RESID 77 (E): HA 4.175 4.175 4.503 -0.328 RESID 77 (E): CA 54.697 54.697 54.828 -0.131 RESID 77 (E): CB 34.100 34.100 33.541 0.559 RESID 78 (Q): N 118.401 118.401 118.500 -0.099 RESID 78 (Q): HA 4.697 4.697 5.026 -0.329 RESID 78 (Q): CA 53.933 53.933 54.455 -0.522 RESID 78 (Q): CB 31.842 31.842 32.545 -0.703 RESID 79 (Y): N 116.069 116.069 118.060 -1.991 RESID 79 (Y): HA 4.850 4.850 5.044 -0.194 RESID 79 (Y): CA 55.999 55.999 56.508 -0.509 RESID 79 (Y): CB 41.813 41.813 42.232 -0.419 RESID 80 (H): N 119.747 119.747 121.960 -2.213 RESID 80 (H): HA 5.173 5.173 4.704 0.469 RESID 80 (H): CA 55.121 55.121 55.086 0.035 RESID 80 (H): CB 29.720 29.720 30.720 -1.000 RESID 81 (I): N 126.268 126.268 127.826 -1.558 RESID 81 (I): HA 4.220 4.220 3.648 0.572 RESID 81 (I): CA 61.739 61.739 63.117 -1.378 RESID 81 (I): CB 38.354 38.354 37.166 1.188 RESID 82 (L): N 127.552 127.552 128.957 -1.405 RESID 82 (L): HA 4.094 4.094 4.374 -0.280 RESID 82 (L): CA 55.392 55.392 56.273 -0.881 RESID 82 (L): CB 43.115 43.115 42.879 0.236 RESID 83 (K): N 115.809 115.809 115.829 -0.020 RESID 83 (K): HA 4.200 4.200 4.590 -0.390 RESID 83 (K): CA 55.693 55.693 55.143 0.550 RESID 83 (K): CB 36.922 36.922 36.367 0.555 RESID 84 (L): N 129.953 129.953 122.915 7.038 RESID 84 (L): HA 4.834 4.834 5.247 -0.413 RESID 84 (L): CA 53.614 53.614 53.086 0.528 RESID 84 (L): CB 43.767 43.767 45.125 -1.358 RESID 85 (T): N 119.648 119.648 114.503 5.145 RESID 85 (T): HA 4.897 4.897 4.987 -0.090 RESID 85 (T): CA 58.717 58.717 59.849 -1.132 RESID 85 (T): CB 72.356 72.356 71.225 1.131 RESID 86 (S): N 108.790 108.790 114.173 -5.383 RESID 86 (S): HA 4.165 4.165 4.369 -0.204 RESID 86 (S): CA 60.370 60.370 60.628 -0.258 RESID 86 (S): CB 63.258 63.258 63.432 -0.174 RESID 87 (K): N 116.161 116.161 115.514 0.647 RESID 87 (K): HA 4.514 4.514 4.446 0.068 RESID 87 (K): CA 56.479 56.479 56.390 0.089 RESID 87 (K): CB 36.364 36.364 34.584 1.780 RESID 88 (E): N 119.485 119.485 121.013 -1.528 RESID 88 (E): HA 5.463 5.463 5.115 0.348 RESID 88 (E): CA 55.595 55.595 55.449 0.146 RESID 88 (E): CB 35.601 35.601 34.136 1.465 RESID 89 (M): N 122.595 122.595 126.024 -3.429 RESID 89 (M): HA 4.940 4.940 4.902 0.038 RESID 89 (M): CA 53.785 53.785 54.820 -1.035 RESID 89 (M): CB 36.210 36.210 35.935 0.275 RESID 90 (K): N 124.449 124.449 128.300 -3.851 RESID 90 (K): HA 4.795 4.795 4.747 0.048 RESID 90 (K): CA 55.353 55.353 55.155 0.198 RESID 90 (K): CB 36.763 36.763 32.984 3.779 RESID 91 (W): N 125.457 125.457 127.116 -1.659 RESID 91 (W): HA 5.514 5.514 4.936 0.578 RESID 91 (W): CA 52.510 52.510 56.070 -3.560 RESID 91 (W): CB 34.752 34.752 29.648 5.104 RESID 92 (E): N 123.111 123.111 124.975 -1.864 RESID 92 (E): HA 4.875 4.875 4.363 0.512 RESID 92 (E): C 176.109 176.109 177.202 -1.093 RESID 92 (E): CA 53.610 53.610 56.039 -2.429 RESID 92 (E): CB 33.384 33.384 32.280 1.104 RESID 93 (N): N 126.757 126.757 120.104 6.653 RESID 93 (N): HA 4.403 4.403 4.482 -0.079 RESID 93 (N): CA 54.992 54.992 57.183 -2.191 RESID 93 (N): CB 37.603 37.603 38.380 -0.777 RESID 94 (A): N 130.509 130.509 119.946 10.563 RESID 94 (A): HA 4.205 4.205 3.924 0.281 RESID 94 (A): CA 52.062 52.062 54.168 -2.106 RESID 94 (A): CB 19.010 19.010 16.955 2.055 RESID 95 (S): N 114.601 114.601 114.130 0.471 RESID 95 (S): HA 4.545 4.545 4.763 -0.218 RESID 95 (S): CA 54.544 54.544 54.756 -0.212 RESID 95 (S): CB 63.081 63.081 63.591 -0.510 RESID 96 (P): HA 4.304 4.304 4.311 -0.007 RESID 96 (P): CA 64.589 64.589 64.326 0.263 RESID 96 (P): CB 32.258 32.258 31.552 0.706 RESID 97 (K): N 118.117 118.117 118.062 0.055 RESID 97 (K): HA 4.148 4.148 4.083 0.065 RESID 97 (K): CA 57.447 57.447 58.708 -1.261 RESID 97 (K): CB 31.991 31.991 31.182 0.809 RESID 98 (D): N 119.820 119.820 119.173 0.647 RESID 98 (D): HA 4.325 4.325 4.547 -0.222 RESID 98 (D): CA 54.598 54.598 54.618 -0.020 RESID 98 (D): CB 40.782 40.782 41.518 -0.736 RESID 99 (G): N 107.593 107.593 108.645 -1.052 RESID 99 (G): CA 45.636 45.636 44.578 1.058 RESID 100 (N): N 119.859 119.859 120.083 -0.224 RESID 100 (N): HA 4.720 4.720 5.013 -0.293 RESID 100 (N): C 175.832 175.832 173.718 2.114 RESID 100 (N): CA 53.853 53.853 51.949 1.904 RESID 100 (N): CB 38.772 38.772 40.730 -1.958 RESID 101 (S): N 117.380 117.380 113.857 3.523 RESID 101 (S): HA 4.533 4.533 4.850 -0.317 RESID 101 (S): C 175.075 175.075 173.328 1.747 RESID 101 (S): CA 57.658 57.658 57.813 -0.155 RESID 101 (S): CB 64.927 64.927 65.818 -0.891 RESID 102 (D): N 123.193 123.193 124.044 -0.851 RESID 102 (D): HA 4.606 4.606 5.117 -0.511 RESID 102 (D): C 177.297 177.297 176.289 1.008 RESID 102 (D): CA 55.558 55.558 52.575 2.983 RESID 102 (D): CB 40.668 40.668 40.305 0.363 RESID 103 (K): N 117.188 117.188 119.922 -2.734 RESID 103 (K): HA 5.397 5.397 4.516 0.881 RESID 103 (K): CA 55.561 55.561 55.819 -0.258 RESID 103 (K): CB 39.951 39.951 33.112 6.839 RESID 104 (R): N 122.088 122.088 118.163 3.925 RESID 104 (R): HA 4.808 4.808 4.874 -0.066 RESID 104 (R): C 174.517 174.517 175.597 -1.080 RESID 104 (R): CA 55.684 55.684 54.953 0.731 RESID 104 (R): CB 33.949 33.949 31.592 2.357 RESID 105 (L): N 126.226 126.226 125.322 0.904 RESID 105 (L): HA 5.489 5.489 4.490 0.999 RESID 105 (L): CA 55.142 55.142 55.017 0.125 RESID 105 (L): CB 45.852 45.852 42.589 3.263 RESID 106 (E): N 120.408 120.408 120.513 -0.105 RESID 106 (E): HA 5.345 5.345 5.104 0.241 RESID 106 (E): CA 54.248 54.248 54.646 -0.398 RESID 106 (E): CB 34.552 34.552 29.690 4.862 RESID 107 (K): N 127.864 127.864 119.528 8.336 RESID 107 (K): HA 3.474 3.474 3.407 0.067 RESID 107 (K): CA 56.904 56.904 57.806 -0.902 RESID 107 (K): CB 32.373 32.373 32.053 0.320 RESID 108 (Y): N 127.870 127.870 122.628 5.242 RESID 108 (Y): HA 4.441 4.441 4.571 -0.130 RESID 108 (Y): CA 57.519 57.519 55.661 1.857 RESID 108 (Y): CB 40.123 40.123 38.041 2.082 RESID 109 (N): N 123.534 123.534 121.293 2.241 RESID 109 (N): HA 4.576 4.576 4.252 0.324 RESID 109 (N): CA 53.020 53.020 53.954 -0.934 RESID 109 (N): CB 40.596 40.596 37.629 2.967 N HA C CA CB H RESID 3 (E): -0.452 -0.235 ----- 1.319 -0.358 ----- RESID 4 (D): 1.301 0.036 ----- -0.219 0.896 ----- RESID 5 (D): 6.739 -0.019 ----- -0.153 -0.830 ----- RESID 6 (K): 0.798 -0.296 ----- 0.767 -0.055 ----- RESID 7 (V): 0.790 -0.152 ----- -0.113 1.118 ----- RESID 8 (E): 2.931 0.093 ----- -1.113 -2.543 ----- RESID 9 (I): 0.041 -0.259 ----- -1.413 -1.597 ----- RESID 10 (P): ----- -0.123 ----- 1.538 0.496 ----- RESID 11 (Q): -5.246 0.031 -1.574 -2.816 -0.363 ----- RESID 12 (L): -2.210 -0.194 ----- 0.157 1.424 ----- RESID 13 (V): -2.598 -0.311 ----- 0.443 0.906 ----- RESID 14 (G): 9.586 ----- ----- -0.158 ----- ----- RESID 15 (K): 2.055 0.133 ----- 0.817 -0.714 ----- RESID 16 (W): 3.482 -0.002 ----- -1.280 2.353 ----- RESID 17 (I): -0.757 0.495 ----- -2.388 0.843 ----- RESID 18 (V): 1.095 -0.150 ----- 2.721 0.964 ----- RESID 19 (K): 8.931 0.282 ----- -2.421 0.946 ----- RESID 20 (E): 0.312 -0.262 ----- 1.258 1.818 ----- RESID 21 (P): ----- 0.224 ----- -0.412 2.435 ----- RESID 22 (V): -1.144 0.009 ----- 1.008 -0.248 ----- RESID 23 (L): 2.846 -0.102 ----- -0.325 0.307 ----- RESID 24 (Q): -1.441 -0.085 ----- -0.953 0.740 ----- RESID 25 (D): -0.641 -0.048 ----- -1.068 -0.227 ----- RESID 26 (D): -6.443 -0.336 ----- 1.638 -1.932 ----- RESID 27 (F): -3.667 0.044 ----- -1.329 2.283 ----- RESID 28 (V): 0.405 -0.106 ----- 0.780 0.996 ----- RESID 29 (T): 6.129 0.518 ----- 0.336 -1.319 ----- RESID 30 (C): 2.472 0.314 ----- -0.364 2.424 ----- RESID 31 (Y): -1.692 0.483 ----- -0.564 6.055 ----- RESID 32 (T): -0.132 0.362 ----- 0.598 -0.730 ----- RESID 33 (F): 0.640 -0.122 ----- 1.300 -0.695 ----- RESID 34 (N): -1.897 0.417 ----- -0.835 0.689 ----- RESID 35 (A): 5.179 0.043 ----- -0.364 -0.660 ----- RESID 36 (D): 5.028 -0.213 ----- -1.062 -0.994 ----- RESID 37 (K): -10.219 -0.969 ----- 1.313 -4.859 ----- RESID 38 (T): -3.699 0.716 ----- -0.643 2.998 ----- RESID 39 (Y): -0.738 0.347 ----- 0.484 2.358 ----- RESID 40 (E): -0.019 -0.114 ----- -0.579 0.648 ----- RESID 41 (V): 1.259 0.547 ----- -0.603 -0.715 ----- RESID 42 (Y): 5.218 -0.286 ----- 0.167 1.994 ----- RESID 43 (T): 5.166 0.232 ----- -0.079 -0.532 ----- RESID 44 (G): -2.933 ----- ----- -0.681 ----- ----- RESID 45 (S): -1.599 -0.151 ----- 0.087 -1.246 ----- RESID 46 (P): ----- -0.341 ----- 0.616 -0.182 ----- RESID 47 (L): -1.523 -0.336 ----- -0.430 -0.993 ----- RESID 48 (S): 0.595 -0.186 ----- -0.131 -0.250 ----- RESID 49 (N): 0.280 0.590 ----- -0.444 0.958 ----- RESID 50 (G): -0.246 ----- ----- -0.899 ----- ----- RESID 51 (V): -0.688 -0.074 ----- -0.028 1.065 ----- RESID 52 (P): ----- 0.128 ----- 0.516 0.304 ----- RESID 53 (F): 2.549 -0.245 ----- 1.540 -2.434 ----- RESID 54 (R): 3.112 -0.382 ----- 1.022 -0.514 ----- RESID 55 (G): 1.521 ----- ----- 0.015 ----- ----- RESID 56 (T): -1.571 0.749 ----- -0.447 1.036 ----- RESID 57 (Y): -7.089 1.219 ----- -0.543 3.280 ----- RESID 58 (I): -7.226 -0.065 ----- -0.206 2.704 ----- RESID 59 (I): -0.947 0.714 ----- -1.924 3.451 ----- RESID 60 (S): 4.383 0.333 ----- -2.338 -1.124 ----- RESID 61 (L): 8.410 -0.259 ----- 0.890 1.275 ----- RESID 62 (D): 2.802 -0.408 ----- 2.358 -0.996 ----- RESID 63 (E): -3.994 -0.173 ----- -0.664 1.508 ----- RESID 64 (K): -1.587 ----- ----- ----- ----- ----- RESID 65 (L): 6.031 0.582 ----- -0.069 1.790 ----- RESID 66 (I): 4.268 0.050 ----- -1.198 0.897 ----- RESID 67 (K): -3.186 -0.548 ----- 1.006 1.387 ----- RESID 68 (L): -1.710 0.185 ----- -0.122 -1.925 ----- RESID 69 (Y): -2.461 0.000 ----- 0.692 0.958 ----- RESID 70 (D): 0.802 -0.133 ----- 0.559 -0.093 ----- RESID 71 (K): -0.036 0.027 ----- -0.327 0.313 ----- RESID 72 (E): 1.346 -0.164 ----- -0.350 -0.326 ----- RESID 73 (E): -3.601 -0.614 ----- 0.510 -0.374 ----- RESID 74 (H): 4.960 0.026 ----- 0.960 -2.634 ----- RESID 75 (C): 7.436 -0.216 ----- 0.498 -1.569 ----- RESID 76 (T): 4.232 -0.334 ----- 0.413 -0.886 ----- RESID 77 (E): 1.157 -0.328 ----- -0.131 0.559 ----- RESID 78 (Q): -0.099 -0.329 ----- -0.522 -0.703 ----- RESID 79 (Y): -1.991 -0.194 ----- -0.509 -0.419 ----- RESID 80 (H): -2.213 0.469 ----- 0.035 -1.000 ----- RESID 81 (I): -1.558 0.572 ----- -1.378 1.188 ----- RESID 82 (L): -1.405 -0.280 ----- -0.881 0.236 ----- RESID 83 (K): -0.020 -0.390 ----- 0.550 0.555 ----- RESID 84 (L): 7.038 -0.413 ----- 0.528 -1.358 ----- RESID 85 (T): 5.145 -0.090 ----- -1.132 1.131 ----- RESID 86 (S): -5.383 -0.204 ----- -0.258 -0.174 ----- RESID 87 (K): 0.647 0.068 ----- 0.089 1.780 ----- RESID 88 (E): -1.528 0.348 ----- 0.146 1.465 ----- RESID 89 (M): -3.429 0.038 ----- -1.035 0.275 ----- RESID 90 (K): -3.851 0.048 ----- 0.198 3.779 ----- RESID 91 (W): -1.659 0.578 ----- -3.560 5.104 ----- RESID 92 (E): -1.864 0.512 -1.093 -2.429 1.104 ----- RESID 93 (N): 6.653 -0.079 ----- -2.191 -0.777 ----- RESID 94 (A): 10.563 0.281 ----- -2.106 2.055 ----- RESID 95 (S): 0.471 -0.218 ----- -0.212 -0.510 ----- RESID 96 (P): ----- -0.007 ----- 0.263 0.706 ----- RESID 97 (K): 0.055 0.065 ----- -1.261 0.809 ----- RESID 98 (D): 0.647 -0.222 ----- -0.020 -0.736 ----- RESID 99 (G): -1.052 ----- ----- 1.058 ----- ----- RESID 100 (N): -0.224 -0.293 2.114 1.904 -1.958 ----- RESID 101 (S): 3.523 -0.317 1.747 -0.155 -0.891 ----- RESID 102 (D): -0.851 -0.511 1.008 2.983 0.363 ----- RESID 103 (K): -2.734 0.881 ----- -0.258 6.839 ----- RESID 104 (R): 3.925 -0.066 -1.080 0.731 2.357 ----- RESID 105 (L): 0.904 0.999 ----- 0.125 3.263 ----- RESID 106 (E): -0.105 0.241 ----- -0.398 4.862 ----- RESID 107 (K): 8.336 0.067 ----- -0.902 0.320 ----- RESID 108 (Y): 5.242 -0.130 ----- 1.857 2.082 ----- RESID 109 (N): 2.241 0.324 ----- -0.934 2.967 ----- DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 102 Average Difference: -0.670 +/- 3.825 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 102 Average Difference: -0.022 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.493 ppm Count: 6 Average Difference: -0.187 +/- 1.623 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 107 Average Difference: 0.113 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.901 ppm Count: 102 Average Difference: -0.555 +/- 1.827 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.499 0.021 RESID 2 (D): CA 55.206 55.206 54.345 0.861 RESID 2 (D): CB 41.225 41.225 41.370 -0.145 RESID 3 (E): N 119.869 119.869 121.846 -1.977 RESID 3 (E): HA 4.199 4.199 4.110 0.089 RESID 3 (E): CA 57.029 57.029 57.344 -0.315 RESID 3 (E): CB 29.820 29.820 27.678 2.142 RESID 4 (D): N 119.650 119.650 117.629 2.021 RESID 4 (D): HA 4.440 4.440 4.833 -0.393 RESID 4 (D): CA 55.118 55.118 54.094 1.024 RESID 4 (D): CB 41.245 41.245 41.940 -0.695 RESID 5 (D): N 119.339 119.339 118.835 0.504 RESID 5 (D): HA 4.630 4.630 4.890 -0.260 RESID 5 (D): CA 53.761 53.761 53.903 -0.142 RESID 5 (D): CB 40.866 40.866 40.677 0.189 RESID 6 (K): N 121.265 121.265 119.337 1.928 RESID 6 (K): HA 4.217 4.217 4.789 -0.572 RESID 6 (K): CA 56.109 56.109 54.376 1.733 RESID 6 (K): CB 33.916 33.916 36.437 -2.521 RESID 7 (V): N 122.743 122.743 120.489 2.254 RESID 7 (V): HA 4.051 4.051 4.593 -0.542 RESID 7 (V): CA 62.504 62.504 61.086 1.418 RESID 7 (V): CB 33.738 33.738 32.099 1.639 RESID 8 (E): N 129.254 129.254 128.052 1.202 RESID 8 (E): HA 4.604 4.604 4.581 0.023 RESID 8 (E): CA 54.083 54.083 54.864 -0.780 RESID 8 (E): CB 30.047 30.047 32.895 -2.848 RESID 9 (I): N 123.662 123.662 122.479 1.183 RESID 9 (I): HA 3.819 3.819 4.140 -0.321 RESID 9 (I): CA 63.426 63.426 64.464 -1.038 RESID 9 (I): CB 34.840 34.840 35.484 -0.644 RESID 10 (P): HA 4.338 4.338 4.359 -0.021 RESID 10 (P): CA 65.786 65.786 65.121 0.665 RESID 10 (P): CB 31.859 31.859 31.233 0.626 RESID 11 (Q): N 112.602 112.602 117.402 -4.800 RESID 11 (Q): HA 4.222 4.222 4.272 -0.050 RESID 11 (Q): C 176.461 176.461 177.962 -1.501 RESID 11 (Q): CA 55.805 55.805 58.037 -2.232 RESID 11 (Q): CB 27.861 27.861 28.205 -0.344 RESID 12 (L): N 119.555 119.555 121.762 -2.207 RESID 12 (L): HA 3.908 3.908 4.184 -0.276 RESID 12 (L): CA 58.115 58.115 57.650 0.465 RESID 12 (L): CB 43.303 43.303 41.984 1.319 RESID 13 (V): N 112.720 112.720 116.010 -3.290 RESID 13 (V): HA 3.752 3.752 4.023 -0.271 RESID 13 (V): CA 64.717 64.717 64.553 0.164 RESID 13 (V): CB 32.029 32.029 31.435 0.594 RESID 14 (G): N 116.042 116.042 107.628 8.414 RESID 14 (G): CA 43.751 43.751 44.556 -0.805 RESID 15 (K): N 120.788 120.788 117.986 2.802 RESID 15 (K): HA 5.185 5.185 4.438 0.747 RESID 15 (K): CA 55.797 55.797 56.150 -0.353 RESID 15 (K): CB 35.159 35.159 34.264 0.895 RESID 16 (W): N 123.983 123.983 119.715 4.268 RESID 16 (W): HA 4.915 4.915 4.920 -0.005 RESID 16 (W): CA 55.800 55.800 57.051 -1.251 RESID 16 (W): CB 34.179 34.179 32.084 2.095 RESID 17 (I): N 122.229 122.229 123.641 -1.412 RESID 17 (I): HA 4.892 4.892 4.702 0.190 RESID 17 (I): CA 58.782 58.782 59.923 -1.141 RESID 17 (I): CB 40.584 40.584 41.189 -0.605 RESID 18 (V): N 126.326 126.326 127.026 -0.700 RESID 18 (V): HA 3.841 3.841 4.011 -0.170 RESID 18 (V): CA 64.643 64.643 63.697 0.946 RESID 18 (V): CB 31.568 31.568 30.523 1.046 RESID 19 (K): N 129.061 129.061 120.824 8.237 RESID 19 (K): HA 4.456 4.456 4.215 0.241 RESID 19 (K): CA 54.524 54.524 56.723 -2.199 RESID 19 (K): CB 33.173 33.173 30.830 2.343 RESID 20 (E): N 118.305 118.305 119.551 -1.246 RESID 20 (E): HA 4.390 4.390 4.617 -0.227 RESID 20 (E): CA 54.118 54.118 54.621 -0.503 RESID 20 (E): CB 33.513 33.513 32.238 1.275 RESID 21 (P): HA 4.607 4.607 4.429 0.178 RESID 21 (P): CA 62.630 62.630 62.628 0.002 RESID 21 (P): CB 34.790 34.790 32.364 2.426 RESID 22 (V): N 119.998 119.998 119.498 0.500 RESID 22 (V): HA 4.017 4.017 3.945 0.072 RESID 22 (V): CA 62.374 62.374 62.587 -0.213 RESID 22 (V): CB 32.937 32.937 32.279 0.658 RESID 23 (L): N 128.343 128.343 123.409 4.934 RESID 23 (L): HA 4.447 4.447 4.549 -0.102 RESID 23 (L): CA 54.190 54.190 54.090 0.100 RESID 23 (L): CB 42.828 42.828 42.776 0.052 RESID 24 (Q): N 117.971 117.971 119.775 -1.804 RESID 24 (Q): HA 4.260 4.260 4.245 0.015 RESID 24 (Q): CA 55.598 55.598 56.602 -1.004 RESID 24 (Q): CB 30.104 30.104 29.321 0.783 RESID 25 (D): N 117.501 117.501 117.867 -0.366 RESID 25 (D): HA 4.206 4.206 4.450 -0.244 RESID 25 (D): CA 55.769 55.769 55.334 0.435 RESID 25 (D): CB 39.962 39.962 40.555 -0.593 RESID 26 (D): N 112.782 112.782 115.178 -2.396 RESID 26 (D): HA 4.335 4.335 4.292 0.043 RESID 26 (D): CA 55.159 55.159 55.758 -0.599 RESID 26 (D): CB 39.737 39.737 39.730 0.007 RESID 27 (F): N 118.623 118.623 118.860 -0.237 RESID 27 (F): HA 4.427 4.427 4.420 0.007 RESID 27 (F): CA 58.011 58.011 59.480 -1.470 RESID 27 (F): CB 40.533 40.533 40.100 0.433 RESID 28 (V): N 119.117 119.117 114.961 4.156 RESID 28 (V): HA 4.500 4.500 4.511 -0.011 RESID 28 (V): CA 60.900 60.900 60.016 0.884 RESID 28 (V): CB 36.175 36.175 35.302 0.873 RESID 29 (T): N 124.304 124.304 115.355 8.949 RESID 29 (T): HA 5.212 5.212 4.549 0.663 RESID 29 (T): CA 62.051 62.051 61.156 0.895 RESID 29 (T): CB 70.541 70.541 71.355 -0.814 RESID 30 (C): N 123.969 123.969 119.077 4.892 RESID 30 (C): HA 5.581 5.581 5.695 -0.114 RESID 30 (C): CA 56.066 56.066 56.272 -0.206 RESID 30 (C): CB 31.010 31.010 31.962 -0.952 RESID 31 (Y): N 125.131 125.131 119.675 5.456 RESID 31 (Y): HA 5.165 5.165 5.085 0.080 RESID 31 (Y): CA 57.270 57.270 57.330 -0.060 RESID 31 (Y): CB 43.631 43.631 41.107 2.524 RESID 32 (T): N 118.682 118.682 120.066 -1.384 RESID 32 (T): HA 5.122 5.122 4.750 0.372 RESID 32 (T): CA 61.828 61.828 61.754 0.074 RESID 32 (T): CB 70.848 70.848 70.153 0.695 RESID 33 (F): N 123.161 123.161 124.281 -1.120 RESID 33 (F): HA 4.844 4.844 4.915 -0.071 RESID 33 (F): CA 57.983 57.983 57.550 0.433 RESID 33 (F): CB 40.905 40.905 41.280 -0.375 RESID 34 (N): N 119.699 119.699 119.298 0.401 RESID 34 (N): HA 5.355 5.355 4.990 0.365 RESID 34 (N): CA 52.483 52.483 53.073 -0.590 RESID 34 (N): CB 41.443 41.443 40.772 0.671 RESID 35 (A): N 128.044 128.044 120.723 7.321 RESID 35 (A): HA 4.167 4.167 4.147 0.020 RESID 35 (A): CA 54.814 54.814 55.051 -0.237 RESID 35 (A): CB 18.405 18.405 18.941 -0.536 RESID 36 (D): N 116.944 116.944 109.857 7.087 RESID 36 (D): HA 4.437 4.437 4.750 -0.313 RESID 36 (D): CA 53.395 53.395 54.285 -0.890 RESID 36 (D): CB 39.512 39.512 40.736 -1.224 RESID 37 (K): N 108.202 108.202 118.503 -10.301 RESID 37 (K): HA 3.264 3.264 4.349 -1.085 RESID 37 (K): CA 59.074 59.074 57.084 1.990 RESID 37 (K): CB 27.597 27.597 33.118 -5.521 RESID 38 (T): N 107.877 107.877 110.972 -3.095 RESID 38 (T): HA 5.403 5.403 4.724 0.679 RESID 38 (T): CA 61.011 61.011 61.515 -0.504 RESID 38 (T): CB 72.829 72.829 69.421 3.408 RESID 39 (Y): N 117.837 117.837 118.954 -1.117 RESID 39 (Y): HA 5.714 5.714 5.246 0.468 RESID 39 (Y): CA 55.742 55.742 55.230 0.512 RESID 39 (Y): CB 43.579 43.579 40.787 2.792 RESID 40 (E): N 118.677 118.677 117.976 0.701 RESID 40 (E): HA 5.253 5.253 4.820 0.433 RESID 40 (E): CA 54.059 54.059 54.914 -0.855 RESID 40 (E): CB 34.955 34.955 34.266 0.689 RESID 41 (V): N 121.838 121.838 121.226 0.612 RESID 41 (V): HA 5.159 5.159 4.897 0.262 RESID 41 (V): CA 59.540 59.540 59.712 -0.172 RESID 41 (V): CB 35.324 35.324 35.139 0.185 RESID 42 (Y): N 126.740 126.740 121.098 5.642 RESID 42 (Y): HA 4.815 4.815 5.050 -0.235 RESID 42 (Y): CA 56.841 56.841 56.852 -0.011 RESID 42 (Y): CB 42.293 42.293 39.575 2.718 RESID 43 (T): N 122.111 122.111 115.191 6.920 RESID 43 (T): HA 5.126 5.126 4.794 0.332 RESID 43 (T): CA 60.915 60.915 60.816 0.100 RESID 43 (T): CB 70.667 70.667 72.471 -1.804 RESID 44 (G): N 112.123 112.123 111.669 0.454 RESID 44 (G): CA 45.038 45.038 44.745 0.293 RESID 45 (S): N 118.181 118.181 115.736 2.445 RESID 45 (S): HA 4.736 4.736 4.281 0.455 RESID 45 (S): CA 55.721 55.721 57.930 -2.209 RESID 45 (S): CB 64.234 64.234 63.183 1.051 RESID 46 (P): HA 4.278 4.278 4.330 -0.052 RESID 46 (P): CA 64.903 64.903 64.141 0.761 RESID 46 (P): CB 32.100 32.100 31.925 0.175 RESID 47 (L): N 115.053 115.053 118.805 -3.752 RESID 47 (L): HA 4.276 4.276 4.293 -0.017 RESID 47 (L): CA 54.820 54.820 56.537 -1.717 RESID 47 (L): CB 42.497 42.497 42.562 -0.065 RESID 48 (S): N 114.930 114.930 112.691 2.239 RESID 48 (S): HA 4.418 4.418 4.655 -0.237 RESID 48 (S): CA 57.896 57.896 57.038 0.857 RESID 48 (S): CB 64.328 64.328 65.456 -1.128 RESID 49 (N): N 121.801 121.801 120.284 1.517 RESID 49 (N): HA 4.683 4.683 4.124 0.559 RESID 49 (N): CA 53.247 53.247 52.755 0.492 RESID 49 (N): CB 39.147 39.147 36.065 3.082 RESID 50 (G): N 108.685 108.685 111.377 -2.692 RESID 50 (G): CA 45.049 45.049 46.570 -1.521 RESID 51 (V): N 121.162 121.162 120.055 1.107 RESID 51 (V): HA 4.394 4.394 4.298 0.096 RESID 51 (V): CA 59.658 59.658 59.194 0.464 RESID 51 (V): CB 33.484 33.484 33.245 0.239 RESID 52 (P): HA 4.661 4.661 4.448 0.213 RESID 52 (P): CA 62.893 62.893 62.210 0.683 RESID 52 (P): CB 32.896 32.896 32.344 0.552 RESID 53 (F): N 123.537 123.537 120.918 2.619 RESID 53 (F): HA 4.578 4.578 4.592 -0.014 RESID 53 (F): CA 57.762 57.762 57.433 0.329 RESID 53 (F): CB 40.652 40.652 41.004 -0.352 RESID 54 (R): N 124.570 124.570 118.113 6.457 RESID 54 (R): HA 4.894 4.894 4.575 0.319 RESID 54 (R): CA 54.601 54.601 54.067 0.534 RESID 54 (R): CB 33.401 33.401 33.313 0.088 RESID 55 (G): N 107.998 107.998 108.952 -0.954 RESID 55 (G): CA 45.542 45.542 45.838 -0.296 RESID 56 (T): N 114.021 114.021 113.752 0.269 RESID 56 (T): HA 5.777 5.777 5.046 0.731 RESID 56 (T): CA 60.409 60.409 60.267 0.142 RESID 56 (T): CB 72.641 72.641 71.864 0.777 RESID 57 (Y): N 115.684 115.684 117.955 -2.271 RESID 57 (Y): HA 6.256 6.256 5.947 0.309 RESID 57 (Y): CA 55.645 55.645 54.873 0.772 RESID 57 (Y): CB 43.352 43.352 41.495 1.857 RESID 58 (I): N 118.048 118.048 120.504 -2.456 RESID 58 (I): HA 4.355 4.355 4.544 -0.189 RESID 58 (I): CA 60.009 60.009 60.745 -0.736 RESID 58 (I): CB 42.925 42.925 41.696 1.229 RESID 59 (I): N 124.887 124.887 125.044 -0.157 RESID 59 (I): HA 5.004 5.004 4.723 0.281 RESID 59 (I): CA 58.275 58.275 60.437 -2.162 RESID 59 (I): CB 40.709 40.709 40.398 0.311 RESID 60 (S): N 122.768 122.768 122.525 0.243 RESID 60 (S): HA 4.835 4.835 4.552 0.283 RESID 60 (S): CA 55.735 55.735 57.489 -1.754 RESID 60 (S): CB 63.250 63.250 64.212 -0.962 RESID 61 (L): N 129.303 129.303 124.247 5.056 RESID 61 (L): HA 3.846 3.846 4.026 -0.180 RESID 61 (L): CA 58.659 58.659 58.022 0.637 RESID 61 (L): CB 41.962 41.962 41.782 0.180 RESID 62 (D): N 118.454 118.454 118.233 0.221 RESID 62 (D): HA 4.303 4.303 4.544 -0.241 RESID 62 (D): CA 57.114 57.114 56.554 0.560 RESID 62 (D): CB 40.178 40.178 40.954 -0.776 RESID 63 (E): N 115.083 115.083 118.053 -2.970 RESID 63 (E): HA 4.231 4.231 4.180 0.051 RESID 63 (E): CA 55.915 55.915 56.644 -0.729 RESID 63 (E): CB 31.398 31.398 29.880 1.518 RESID 64 (K): N 117.578 117.578 118.309 -0.731 RESID 65 (L): N 119.527 119.527 118.704 0.823 RESID 65 (L): HA 5.150 5.150 4.280 0.870 RESID 65 (L): CA 53.355 53.355 54.523 -1.168 RESID 65 (L): CB 47.627 47.627 44.227 3.400 RESID 66 (I): N 123.527 123.527 120.573 2.954 RESID 66 (I): HA 5.003 5.003 5.131 -0.128 RESID 66 (I): CA 58.348 58.348 59.528 -1.180 RESID 66 (I): CB 42.093 42.093 41.455 0.638 RESID 67 (K): N 125.168 125.168 127.513 -2.345 RESID 67 (K): HA 4.407 4.407 5.065 -0.658 RESID 67 (K): CA 55.282 55.282 54.434 0.848 RESID 67 (K): CB 36.248 36.248 36.785 -0.537 RESID 68 (L): N 123.218 123.218 121.187 2.031 RESID 68 (L): HA 4.798 4.798 5.040 -0.242 RESID 68 (L): CA 54.830 54.830 53.500 1.330 RESID 68 (L): CB 40.826 40.826 43.173 -2.347 RESID 69 (Y): N 119.751 119.751 122.471 -2.720 RESID 69 (Y): HA 5.424 5.424 4.662 0.762 RESID 69 (Y): CA 57.166 57.166 57.805 -0.639 RESID 69 (Y): CB 42.319 42.319 42.362 -0.043 RESID 70 (D): N 120.335 120.335 122.097 -1.762 RESID 70 (D): HA 5.042 5.042 5.275 -0.233 RESID 70 (D): CA 52.428 52.428 52.558 -0.130 RESID 70 (D): CB 42.210 42.210 43.507 -1.297 RESID 71 (K): N 117.975 117.975 120.765 -2.790 RESID 71 (K): HA 4.205 4.205 4.155 0.050 RESID 71 (K): CA 58.189 58.189 59.186 -0.997 RESID 71 (K): CB 32.224 32.224 31.654 0.570 RESID 72 (E): N 119.779 119.779 119.493 0.286 RESID 72 (E): HA 4.276 4.276 4.393 -0.117 RESID 72 (E): CA 55.823 55.823 56.005 -0.182 RESID 72 (E): CB 29.639 29.639 28.554 1.085 RESID 73 (E): N 112.572 112.572 116.199 -3.627 RESID 73 (E): HA 3.606 3.606 4.260 -0.654 RESID 73 (E): CA 58.091 58.091 57.954 0.137 RESID 73 (E): CB 26.900 26.900 27.483 -0.583 RESID 74 (H): N 118.561 118.561 114.119 4.442 RESID 74 (H): HA 4.872 4.872 4.636 0.236 RESID 74 (H): CA 54.491 54.491 54.971 -0.480 RESID 74 (H): CB 28.650 28.650 29.472 -0.822 RESID 75 (C): N 126.459 126.459 116.302 10.157 RESID 75 (C): HA 4.050 4.050 3.669 0.381 RESID 75 (C): CA 58.539 58.539 58.357 0.182 RESID 75 (C): CB 26.305 26.305 25.018 1.287 RESID 76 (T): N 123.868 123.868 113.986 9.882 RESID 76 (T): HA 4.115 4.115 4.118 -0.003 RESID 76 (T): CA 62.701 62.701 64.540 -1.839 RESID 76 (T): CB 68.451 68.451 69.451 -1.000 RESID 77 (E): N 120.185 120.185 119.286 0.899 RESID 77 (E): HA 4.175 4.175 4.579 -0.404 RESID 77 (E): CA 54.697 54.697 55.289 -0.592 RESID 77 (E): CB 34.100 34.100 33.194 0.906 RESID 78 (Q): N 118.401 118.401 118.313 0.088 RESID 78 (Q): HA 4.697 4.697 4.878 -0.181 RESID 78 (Q): CA 53.933 53.933 53.916 0.017 RESID 78 (Q): CB 31.842 31.842 31.559 0.283 RESID 79 (Y): N 116.069 116.069 117.262 -1.193 RESID 79 (Y): HA 4.850 4.850 4.952 -0.102 RESID 79 (Y): CA 55.999 55.999 55.909 0.090 RESID 79 (Y): CB 41.813 41.813 41.582 0.231 RESID 80 (H): N 119.747 119.747 120.054 -0.307 RESID 80 (H): HA 5.173 5.173 4.678 0.495 RESID 80 (H): CA 55.121 55.121 55.833 -0.712 RESID 80 (H): CB 29.720 29.720 31.277 -1.557 RESID 81 (I): N 126.268 126.268 124.175 2.093 RESID 81 (I): HA 4.220 4.220 3.312 0.908 RESID 81 (I): CA 61.739 61.739 63.311 -1.572 RESID 81 (I): CB 38.354 38.354 37.038 1.316 RESID 82 (L): N 127.552 127.552 128.290 -0.738 RESID 82 (L): HA 4.094 4.094 4.585 -0.491 RESID 82 (L): CA 55.392 55.392 55.360 0.032 RESID 82 (L): CB 43.115 43.115 43.562 -0.446 RESID 83 (K): N 115.809 115.809 117.101 -1.292 RESID 83 (K): HA 4.200 4.200 4.664 -0.464 RESID 83 (K): CA 55.693 55.693 55.292 0.401 RESID 83 (K): CB 36.922 36.922 37.319 -0.397 RESID 84 (L): N 129.953 129.953 122.292 7.661 RESID 84 (L): HA 4.834 4.834 5.323 -0.489 RESID 84 (L): CA 53.614 53.614 53.895 -0.281 RESID 84 (L): CB 43.767 43.767 46.394 -2.627 RESID 85 (T): N 119.648 119.648 112.743 6.905 RESID 85 (T): HA 4.897 4.897 5.247 -0.350 RESID 85 (T): CA 58.717 58.717 59.909 -1.192 RESID 85 (T): CB 72.356 72.356 71.846 0.510 RESID 86 (S): N 108.790 108.790 114.659 -5.869 RESID 86 (S): HA 4.165 4.165 4.227 -0.062 RESID 86 (S): CA 60.370 60.370 61.085 -0.715 RESID 86 (S): CB 63.258 63.258 63.084 0.173 RESID 87 (K): N 116.161 116.161 113.322 2.839 RESID 87 (K): HA 4.514 4.514 4.446 0.068 RESID 87 (K): CA 56.479 56.479 56.415 0.064 RESID 87 (K): CB 36.364 36.364 34.448 1.916 RESID 88 (E): N 119.485 119.485 121.244 -1.759 RESID 88 (E): HA 5.463 5.463 4.779 0.684 RESID 88 (E): CA 55.595 55.595 56.179 -0.584 RESID 88 (E): CB 35.601 35.601 33.398 2.203 RESID 89 (M): N 122.595 122.595 126.697 -4.102 RESID 89 (M): HA 4.940 4.940 5.091 -0.151 RESID 89 (M): CA 53.785 53.785 54.646 -0.861 RESID 89 (M): CB 36.210 36.210 36.805 -0.595 RESID 90 (K): N 124.449 124.449 125.622 -1.173 RESID 90 (K): HA 4.795 4.795 4.790 0.005 RESID 90 (K): CA 55.353 55.353 55.589 -0.236 RESID 90 (K): CB 36.763 36.763 33.649 3.114 RESID 91 (W): N 125.457 125.457 127.336 -1.879 RESID 91 (W): HA 5.514 5.514 5.079 0.435 RESID 91 (W): CA 52.510 52.510 55.601 -3.091 RESID 91 (W): CB 34.752 34.752 30.227 4.524 RESID 92 (E): N 123.111 123.111 126.189 -3.078 RESID 92 (E): HA 4.875 4.875 4.213 0.662 RESID 92 (E): C 176.109 176.109 176.383 -0.274 RESID 92 (E): CA 53.610 53.610 57.049 -3.439 RESID 92 (E): CB 33.384 33.384 31.448 1.936 RESID 93 (N): N 126.757 126.757 124.290 2.467 RESID 93 (N): HA 4.403 4.403 4.442 -0.039 RESID 93 (N): CA 54.992 54.992 56.308 -1.316 RESID 93 (N): CB 37.603 37.603 38.555 -0.952 RESID 94 (A): N 130.509 130.509 118.310 12.199 RESID 94 (A): HA 4.205 4.205 4.092 0.113 RESID 94 (A): CA 52.062 52.062 53.673 -1.611 RESID 94 (A): CB 19.010 19.010 17.754 1.256 RESID 95 (S): N 114.601 114.601 113.478 1.123 RESID 95 (S): HA 4.545 4.545 4.857 -0.312 RESID 95 (S): CA 54.544 54.544 55.898 -1.354 RESID 95 (S): CB 63.081 63.081 63.873 -0.792 RESID 96 (P): HA 4.304 4.304 4.764 -0.460 RESID 96 (P): CA 64.589 64.589 63.705 0.884 RESID 96 (P): CB 32.258 32.258 31.850 0.408 RESID 97 (K): N 118.117 118.117 118.410 -0.293 RESID 97 (K): HA 4.148 4.148 4.102 0.046 RESID 97 (K): CA 57.447 57.447 57.934 -0.487 RESID 97 (K): CB 31.991 31.991 32.251 -0.260 RESID 98 (D): N 119.820 119.820 116.489 3.331 RESID 98 (D): HA 4.325 4.325 4.659 -0.334 RESID 98 (D): CA 54.598 54.598 53.949 0.649 RESID 98 (D): CB 40.782 40.782 42.476 -1.694 RESID 99 (G): N 107.593 107.593 109.232 -1.639 RESID 99 (G): CA 45.636 45.636 45.274 0.362 RESID 100 (N): N 119.859 119.859 119.065 0.794 RESID 100 (N): HA 4.720 4.720 4.472 0.248 RESID 100 (N): C 175.832 175.832 175.341 0.491 RESID 100 (N): CA 53.853 53.853 54.295 -0.442 RESID 100 (N): CB 38.772 38.772 38.798 -0.026 RESID 101 (S): N 117.380 117.380 119.226 -1.846 RESID 101 (S): HA 4.533 4.533 4.173 0.360 RESID 101 (S): C 175.075 175.075 174.211 0.864 RESID 101 (S): CA 57.658 57.658 60.141 -2.483 RESID 101 (S): CB 64.927 64.927 63.535 1.392 RESID 102 (D): N 123.193 123.193 120.300 2.893 RESID 102 (D): HA 4.606 4.606 4.412 0.194 RESID 102 (D): C 177.297 177.297 175.068 2.229 RESID 102 (D): CA 55.558 55.558 55.545 0.013 RESID 102 (D): CB 40.668 40.668 40.114 0.554 RESID 103 (K): N 117.188 117.188 118.039 -0.851 RESID 103 (K): HA 5.397 5.397 4.941 0.456 RESID 103 (K): CA 55.561 55.561 55.158 0.403 RESID 103 (K): CB 39.951 39.951 35.075 4.876 RESID 104 (R): N 122.088 122.088 118.278 3.810 RESID 104 (R): HA 4.808 4.808 4.908 -0.100 RESID 104 (R): C 174.517 174.517 175.573 -1.056 RESID 104 (R): CA 55.684 55.684 54.550 1.134 RESID 104 (R): CB 33.949 33.949 30.762 3.187 RESID 105 (L): N 126.226 126.226 125.426 0.800 RESID 105 (L): HA 5.489 5.489 4.498 0.991 RESID 105 (L): CA 55.142 55.142 55.740 -0.598 RESID 105 (L): CB 45.852 45.852 41.689 4.163 RESID 106 (E): N 120.408 120.408 125.521 -5.113 RESID 106 (E): HA 5.345 5.345 4.709 0.636 RESID 106 (E): CA 54.248 54.248 54.850 -0.602 RESID 106 (E): CB 34.552 34.552 29.834 4.718 RESID 107 (K): N 127.864 127.864 118.132 9.732 RESID 107 (K): HA 3.474 3.474 3.530 -0.056 RESID 107 (K): CA 56.904 56.904 57.618 -0.714 RESID 107 (K): CB 32.373 32.373 31.755 0.618 RESID 108 (Y): N 127.870 127.870 121.240 6.630 RESID 108 (Y): HA 4.441 4.441 4.670 -0.229 RESID 108 (Y): CA 57.519 57.519 57.163 0.357 RESID 108 (Y): CB 40.123 40.123 38.508 1.615 RESID 109 (N): N 123.534 123.534 126.639 -3.105 RESID 109 (N): HA 4.576 4.576 4.761 -0.185 RESID 109 (N): CA 53.020 53.020 51.829 1.191 RESID 109 (N): CB 40.596 40.596 38.148 2.448 N HA C CA CB H RESID 3 (E): -1.977 0.089 ----- -0.315 2.142 ----- RESID 4 (D): 2.021 -0.393 ----- 1.024 -0.695 ----- RESID 5 (D): 0.504 -0.260 ----- -0.142 0.189 ----- RESID 6 (K): 1.928 -0.572 ----- 1.733 -2.521 ----- RESID 7 (V): 2.254 -0.542 ----- 1.418 1.639 ----- RESID 8 (E): 1.202 0.023 ----- -0.780 -2.848 ----- RESID 9 (I): 1.183 -0.321 ----- -1.038 -0.644 ----- RESID 10 (P): ----- -0.021 ----- 0.665 0.626 ----- RESID 11 (Q): -4.800 -0.050 -1.501 -2.232 -0.344 ----- RESID 12 (L): -2.207 -0.276 ----- 0.465 1.319 ----- RESID 13 (V): -3.290 -0.271 ----- 0.164 0.594 ----- RESID 14 (G): 8.414 ----- ----- -0.805 ----- ----- RESID 15 (K): 2.802 0.747 ----- -0.353 0.895 ----- RESID 16 (W): 4.268 -0.005 ----- -1.251 2.095 ----- RESID 17 (I): -1.412 0.190 ----- -1.141 -0.605 ----- RESID 18 (V): -0.700 -0.170 ----- 0.946 1.046 ----- RESID 19 (K): 8.237 0.241 ----- -2.199 2.343 ----- RESID 20 (E): -1.246 -0.227 ----- -0.503 1.275 ----- RESID 21 (P): ----- 0.178 ----- 0.002 2.426 ----- RESID 22 (V): 0.500 0.072 ----- -0.213 0.658 ----- RESID 23 (L): 4.934 -0.102 ----- 0.100 0.052 ----- RESID 24 (Q): -1.804 0.015 ----- -1.004 0.783 ----- RESID 25 (D): -0.366 -0.244 ----- 0.435 -0.593 ----- RESID 26 (D): -2.396 0.043 ----- -0.599 0.007 ----- RESID 27 (F): -0.237 0.007 ----- -1.470 0.433 ----- RESID 28 (V): 4.156 -0.011 ----- 0.884 0.873 ----- RESID 29 (T): 8.949 0.663 ----- 0.895 -0.814 ----- RESID 30 (C): 4.892 -0.114 ----- -0.206 -0.952 ----- RESID 31 (Y): 5.456 0.080 ----- -0.060 2.524 ----- RESID 32 (T): -1.384 0.372 ----- 0.074 0.695 ----- RESID 33 (F): -1.120 -0.071 ----- 0.433 -0.375 ----- RESID 34 (N): 0.401 0.365 ----- -0.590 0.671 ----- RESID 35 (A): 7.321 0.020 ----- -0.237 -0.536 ----- RESID 36 (D): 7.087 -0.313 ----- -0.890 -1.224 ----- RESID 37 (K): -10.301 -1.085 ----- 1.990 -5.521 ----- RESID 38 (T): -3.095 0.679 ----- -0.504 3.408 ----- RESID 39 (Y): -1.117 0.468 ----- 0.512 2.792 ----- RESID 40 (E): 0.701 0.433 ----- -0.855 0.689 ----- RESID 41 (V): 0.612 0.262 ----- -0.172 0.185 ----- RESID 42 (Y): 5.642 -0.235 ----- -0.011 2.718 ----- RESID 43 (T): 6.920 0.332 ----- 0.100 -1.804 ----- RESID 44 (G): 0.454 ----- ----- 0.293 ----- ----- RESID 45 (S): 2.445 0.455 ----- -2.209 1.051 ----- RESID 46 (P): ----- -0.052 ----- 0.761 0.175 ----- RESID 47 (L): -3.752 -0.017 ----- -1.717 -0.065 ----- RESID 48 (S): 2.239 -0.237 ----- 0.857 -1.128 ----- RESID 49 (N): 1.517 0.559 ----- 0.492 3.082 ----- RESID 50 (G): -2.692 ----- ----- -1.521 ----- ----- RESID 51 (V): 1.107 0.096 ----- 0.464 0.239 ----- RESID 52 (P): ----- 0.213 ----- 0.683 0.552 ----- RESID 53 (F): 2.619 -0.014 ----- 0.329 -0.352 ----- RESID 54 (R): 6.457 0.319 ----- 0.534 0.088 ----- RESID 55 (G): -0.954 ----- ----- -0.296 ----- ----- RESID 56 (T): 0.269 0.731 ----- 0.142 0.777 ----- RESID 57 (Y): -2.271 0.309 ----- 0.772 1.857 ----- RESID 58 (I): -2.456 -0.189 ----- -0.736 1.229 ----- RESID 59 (I): -0.157 0.281 ----- -2.162 0.311 ----- RESID 60 (S): 0.243 0.283 ----- -1.754 -0.962 ----- RESID 61 (L): 5.056 -0.180 ----- 0.637 0.180 ----- RESID 62 (D): 0.221 -0.241 ----- 0.560 -0.776 ----- RESID 63 (E): -2.970 0.051 ----- -0.729 1.518 ----- RESID 64 (K): -0.731 ----- ----- ----- ----- ----- RESID 65 (L): 0.823 0.870 ----- -1.168 3.400 ----- RESID 66 (I): 2.954 -0.128 ----- -1.180 0.638 ----- RESID 67 (K): -2.345 -0.658 ----- 0.848 -0.537 ----- RESID 68 (L): 2.031 -0.242 ----- 1.330 -2.347 ----- RESID 69 (Y): -2.720 0.762 ----- -0.639 -0.043 ----- RESID 70 (D): -1.762 -0.233 ----- -0.130 -1.297 ----- RESID 71 (K): -2.790 0.050 ----- -0.997 0.570 ----- RESID 72 (E): 0.286 -0.117 ----- -0.182 1.085 ----- RESID 73 (E): -3.627 -0.654 ----- 0.137 -0.583 ----- RESID 74 (H): 4.442 0.236 ----- -0.480 -0.822 ----- RESID 75 (C): 10.157 0.381 ----- 0.182 1.287 ----- RESID 76 (T): 9.882 -0.003 ----- -1.839 -1.000 ----- RESID 77 (E): 0.899 -0.404 ----- -0.592 0.906 ----- RESID 78 (Q): 0.088 -0.181 ----- 0.017 0.283 ----- RESID 79 (Y): -1.193 -0.102 ----- 0.090 0.231 ----- RESID 80 (H): -0.307 0.495 ----- -0.712 -1.557 ----- RESID 81 (I): 2.093 0.908 ----- -1.572 1.316 ----- RESID 82 (L): -0.738 -0.491 ----- 0.032 -0.446 ----- RESID 83 (K): -1.292 -0.464 ----- 0.401 -0.397 ----- RESID 84 (L): 7.661 -0.489 ----- -0.281 -2.627 ----- RESID 85 (T): 6.905 -0.350 ----- -1.192 0.510 ----- RESID 86 (S): -5.869 -0.062 ----- -0.715 0.173 ----- RESID 87 (K): 2.839 0.068 ----- 0.064 1.916 ----- RESID 88 (E): -1.759 0.684 ----- -0.584 2.203 ----- RESID 89 (M): -4.102 -0.151 ----- -0.861 -0.595 ----- RESID 90 (K): -1.173 0.005 ----- -0.236 3.114 ----- RESID 91 (W): -1.879 0.435 ----- -3.091 4.524 ----- RESID 92 (E): -3.078 0.662 -0.274 -3.439 1.936 ----- RESID 93 (N): 2.467 -0.039 ----- -1.316 -0.952 ----- RESID 94 (A): 12.199 0.113 ----- -1.611 1.256 ----- RESID 95 (S): 1.123 -0.312 ----- -1.354 -0.792 ----- RESID 96 (P): ----- -0.460 ----- 0.884 0.408 ----- RESID 97 (K): -0.293 0.046 ----- -0.487 -0.260 ----- RESID 98 (D): 3.331 -0.334 ----- 0.649 -1.694 ----- RESID 99 (G): -1.639 ----- ----- 0.362 ----- ----- RESID 100 (N): 0.794 0.248 0.491 -0.442 -0.026 ----- RESID 101 (S): -1.846 0.360 0.864 -2.483 1.392 ----- RESID 102 (D): 2.893 0.194 2.229 0.013 0.554 ----- RESID 103 (K): -0.851 0.456 ----- 0.403 4.876 ----- RESID 104 (R): 3.810 -0.100 -1.056 1.134 3.187 ----- RESID 105 (L): 0.800 0.991 ----- -0.598 4.163 ----- RESID 106 (E): -5.113 0.636 ----- -0.602 4.718 ----- RESID 107 (K): 9.732 -0.056 ----- -0.714 0.618 ----- RESID 108 (Y): 6.630 -0.229 ----- 0.357 1.615 ----- RESID 109 (N): -3.105 -0.185 ----- 1.191 2.448 ----- DATA CS_STAT_INFO N RMS: 4.064 ppm Count: 102 Average Difference: -1.048 +/- 3.946 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 102 Average Difference: -0.044 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 6 Average Difference: -0.125 +/- 1.364 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 107 Average Difference: 0.289 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.749 ppm Count: 102 Average Difference: -0.535 +/- 1.674 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.663 -0.143 RESID 2 (D): CA 55.206 55.206 54.807 0.399 RESID 2 (D): CB 41.225 41.225 42.022 -0.797 RESID 3 (E): N 119.869 119.869 120.599 -0.730 RESID 3 (E): HA 4.199 4.199 4.065 0.134 RESID 3 (E): CA 57.029 57.029 57.003 0.026 RESID 3 (E): CB 29.820 29.820 28.529 1.291 RESID 4 (D): N 119.650 119.650 120.165 -0.515 RESID 4 (D): HA 4.440 4.440 4.656 -0.216 RESID 4 (D): CA 55.118 55.118 52.766 2.352 RESID 4 (D): CB 41.245 41.245 40.949 0.296 RESID 5 (D): N 119.339 119.339 118.373 0.966 RESID 5 (D): HA 4.630 4.630 4.360 0.270 RESID 5 (D): CA 53.761 53.761 55.359 -1.598 RESID 5 (D): CB 40.866 40.866 40.039 0.827 RESID 6 (K): N 121.265 121.265 117.713 3.552 RESID 6 (K): HA 4.217 4.217 4.608 -0.391 RESID 6 (K): CA 56.109 56.109 54.898 1.211 RESID 6 (K): CB 33.916 33.916 34.782 -0.866 RESID 7 (V): N 122.743 122.743 123.767 -1.024 RESID 7 (V): HA 4.051 4.051 4.171 -0.120 RESID 7 (V): CA 62.504 62.504 61.800 0.704 RESID 7 (V): CB 33.738 33.738 32.927 0.811 RESID 8 (E): N 129.254 129.254 124.442 4.812 RESID 8 (E): HA 4.604 4.604 4.595 0.009 RESID 8 (E): CA 54.083 54.083 55.456 -1.373 RESID 8 (E): CB 30.047 30.047 30.095 -0.047 RESID 9 (I): N 123.662 123.662 125.539 -1.877 RESID 9 (I): HA 3.819 3.819 3.974 -0.155 RESID 9 (I): CA 63.426 63.426 65.298 -1.872 RESID 9 (I): CB 34.840 34.840 35.101 -0.261 RESID 10 (P): HA 4.338 4.338 4.490 -0.152 RESID 10 (P): CA 65.786 65.786 64.293 1.493 RESID 10 (P): CB 31.859 31.859 31.149 0.710 RESID 11 (Q): N 112.602 112.602 117.622 -5.020 RESID 11 (Q): HA 4.222 4.222 4.361 -0.139 RESID 11 (Q): C 176.461 176.461 177.800 -1.339 RESID 11 (Q): CA 55.805 55.805 56.837 -1.032 RESID 11 (Q): CB 27.861 27.861 29.133 -1.272 RESID 12 (L): N 119.555 119.555 122.869 -3.314 RESID 12 (L): HA 3.908 3.908 4.307 -0.399 RESID 12 (L): CA 58.115 58.115 58.398 -0.283 RESID 12 (L): CB 43.303 43.303 41.218 2.084 RESID 13 (V): N 112.720 112.720 117.143 -4.423 RESID 13 (V): HA 3.752 3.752 3.998 -0.246 RESID 13 (V): CA 64.717 64.717 63.692 1.025 RESID 13 (V): CB 32.029 32.029 31.071 0.958 RESID 14 (G): N 116.042 116.042 108.722 7.320 RESID 14 (G): CA 43.751 43.751 44.873 -1.122 RESID 15 (K): N 120.788 120.788 120.161 0.627 RESID 15 (K): HA 5.185 5.185 4.471 0.714 RESID 15 (K): CA 55.797 55.797 56.605 -0.808 RESID 15 (K): CB 35.159 35.159 33.816 1.343 RESID 16 (W): N 123.983 123.983 120.781 3.202 RESID 16 (W): HA 4.915 4.915 4.917 -0.002 RESID 16 (W): CA 55.800 55.800 56.633 -0.834 RESID 16 (W): CB 34.179 34.179 32.207 1.972 RESID 17 (I): N 122.229 122.229 122.894 -0.665 RESID 17 (I): HA 4.892 4.892 4.516 0.376 RESID 17 (I): CA 58.782 58.782 60.353 -1.571 RESID 17 (I): CB 40.584 40.584 40.906 -0.322 RESID 18 (V): N 126.326 126.326 126.030 0.296 RESID 18 (V): HA 3.841 3.841 4.258 -0.417 RESID 18 (V): CA 64.643 64.643 62.653 1.990 RESID 18 (V): CB 31.568 31.568 31.314 0.254 RESID 19 (K): N 129.061 129.061 120.367 8.694 RESID 19 (K): HA 4.456 4.456 4.165 0.291 RESID 19 (K): CA 54.524 54.524 56.971 -2.447 RESID 19 (K): CB 33.173 33.173 32.251 0.922 RESID 20 (E): N 118.305 118.305 118.634 -0.329 RESID 20 (E): HA 4.390 4.390 4.634 -0.244 RESID 20 (E): CA 54.118 54.118 53.657 0.461 RESID 20 (E): CB 33.513 33.513 31.426 2.087 RESID 21 (P): HA 4.607 4.607 4.404 0.203 RESID 21 (P): CA 62.630 62.630 62.897 -0.267 RESID 21 (P): CB 34.790 34.790 32.542 2.248 RESID 22 (V): N 119.998 119.998 118.980 1.018 RESID 22 (V): HA 4.017 4.017 4.202 -0.185 RESID 22 (V): CA 62.374 62.374 60.152 2.222 RESID 22 (V): CB 32.937 32.937 34.227 -1.290 RESID 23 (L): N 128.343 128.343 125.281 3.062 RESID 23 (L): HA 4.447 4.447 4.641 -0.194 RESID 23 (L): CA 54.190 54.190 54.931 -0.741 RESID 23 (L): CB 42.828 42.828 42.791 0.037 RESID 24 (Q): N 117.971 117.971 118.067 -0.096 RESID 24 (Q): HA 4.260 4.260 4.606 -0.346 RESID 24 (Q): CA 55.598 55.598 54.879 0.719 RESID 24 (Q): CB 30.104 30.104 30.805 -0.702 RESID 25 (D): N 117.501 117.501 118.712 -1.211 RESID 25 (D): HA 4.206 4.206 4.267 -0.061 RESID 25 (D): CA 55.769 55.769 56.845 -1.076 RESID 25 (D): CB 39.962 39.962 40.226 -0.264 RESID 26 (D): N 112.782 112.782 118.418 -5.636 RESID 26 (D): HA 4.335 4.335 4.666 -0.331 RESID 26 (D): CA 55.159 55.159 53.910 1.249 RESID 26 (D): CB 39.737 39.737 43.064 -3.327 RESID 27 (F): N 118.623 118.623 123.033 -4.410 RESID 27 (F): HA 4.427 4.427 4.356 0.071 RESID 27 (F): CA 58.011 58.011 59.487 -1.476 RESID 27 (F): CB 40.533 40.533 38.371 2.162 RESID 28 (V): N 119.117 119.117 117.740 1.377 RESID 28 (V): HA 4.500 4.500 4.687 -0.187 RESID 28 (V): CA 60.900 60.900 59.865 1.035 RESID 28 (V): CB 36.175 36.175 35.118 1.057 RESID 29 (T): N 124.304 124.304 116.765 7.539 RESID 29 (T): HA 5.212 5.212 5.057 0.155 RESID 29 (T): CA 62.051 62.051 61.134 0.917 RESID 29 (T): CB 70.541 70.541 71.107 -0.566 RESID 30 (C): N 123.969 123.969 123.108 0.861 RESID 30 (C): HA 5.581 5.581 5.316 0.265 RESID 30 (C): CA 56.066 56.066 57.538 -1.472 RESID 30 (C): CB 31.010 31.010 29.622 1.388 RESID 31 (Y): N 125.131 125.131 125.912 -0.781 RESID 31 (Y): HA 5.165 5.165 4.814 0.351 RESID 31 (Y): CA 57.270 57.270 58.082 -0.812 RESID 31 (Y): CB 43.631 43.631 40.248 3.384 RESID 32 (T): N 118.682 118.682 117.715 0.967 RESID 32 (T): HA 5.122 5.122 4.789 0.333 RESID 32 (T): CA 61.828 61.828 61.534 0.294 RESID 32 (T): CB 70.848 70.848 69.466 1.382 RESID 33 (F): N 123.161 123.161 126.927 -3.766 RESID 33 (F): HA 4.844 4.844 4.657 0.187 RESID 33 (F): CA 57.983 57.983 58.530 -0.547 RESID 33 (F): CB 40.905 40.905 39.835 1.070 RESID 34 (N): N 119.699 119.699 118.205 1.494 RESID 34 (N): HA 5.355 5.355 5.055 0.300 RESID 34 (N): CA 52.483 52.483 52.508 -0.025 RESID 34 (N): CB 41.443 41.443 41.313 0.130 RESID 35 (A): N 128.044 128.044 121.324 6.720 RESID 35 (A): HA 4.167 4.167 4.294 -0.127 RESID 35 (A): CA 54.814 54.814 54.978 -0.164 RESID 35 (A): CB 18.405 18.405 19.306 -0.901 RESID 36 (D): N 116.944 116.944 111.967 4.977 RESID 36 (D): HA 4.437 4.437 4.751 -0.314 RESID 36 (D): CA 53.395 53.395 54.261 -0.866 RESID 36 (D): CB 39.512 39.512 39.786 -0.274 RESID 37 (K): N 108.202 108.202 121.476 -13.274 RESID 37 (K): HA 3.264 3.264 4.497 -1.233 RESID 37 (K): CA 59.074 59.074 57.260 1.815 RESID 37 (K): CB 27.597 27.597 33.163 -5.566 RESID 38 (T): N 107.877 107.877 109.302 -1.425 RESID 38 (T): HA 5.403 5.403 4.771 0.632 RESID 38 (T): CA 61.011 61.011 60.734 0.277 RESID 38 (T): CB 72.829 72.829 71.508 1.321 RESID 39 (Y): N 117.837 117.837 116.282 1.555 RESID 39 (Y): HA 5.714 5.714 5.295 0.419 RESID 39 (Y): CA 55.742 55.742 56.116 -0.374 RESID 39 (Y): CB 43.579 43.579 41.160 2.419 RESID 40 (E): N 118.677 118.677 117.634 1.043 RESID 40 (E): HA 5.253 5.253 5.005 0.248 RESID 40 (E): CA 54.059 54.059 54.506 -0.447 RESID 40 (E): CB 34.955 34.955 34.545 0.410 RESID 41 (V): N 121.838 121.838 120.114 1.724 RESID 41 (V): HA 5.159 5.159 4.976 0.183 RESID 41 (V): CA 59.540 59.540 59.510 0.030 RESID 41 (V): CB 35.324 35.324 36.242 -0.918 RESID 42 (Y): N 126.740 126.740 120.485 6.255 RESID 42 (Y): HA 4.815 4.815 4.988 -0.173 RESID 42 (Y): CA 56.841 56.841 55.849 0.992 RESID 42 (Y): CB 42.293 42.293 40.430 1.863 RESID 43 (T): N 122.111 122.111 117.545 4.566 RESID 43 (T): HA 5.126 5.126 5.043 0.083 RESID 43 (T): CA 60.915 60.915 61.366 -0.451 RESID 43 (T): CB 70.667 70.667 71.696 -1.029 RESID 44 (G): N 112.123 112.123 116.407 -4.284 RESID 44 (G): CA 45.038 45.038 45.450 -0.412 RESID 45 (S): N 118.181 118.181 118.107 0.074 RESID 45 (S): HA 4.736 4.736 5.057 -0.321 RESID 45 (S): CA 55.721 55.721 55.400 0.321 RESID 45 (S): CB 64.234 64.234 64.764 -0.530 RESID 46 (P): HA 4.278 4.278 4.474 -0.196 RESID 46 (P): CA 64.903 64.903 64.085 0.818 RESID 46 (P): CB 32.100 32.100 32.106 -0.006 RESID 47 (L): N 115.053 115.053 118.177 -3.124 RESID 47 (L): HA 4.276 4.276 4.433 -0.157 RESID 47 (L): CA 54.820 54.820 54.951 -0.131 RESID 47 (L): CB 42.497 42.497 43.303 -0.806 RESID 48 (S): N 114.930 114.930 111.938 2.992 RESID 48 (S): HA 4.418 4.418 4.547 -0.129 RESID 48 (S): CA 57.896 57.896 56.787 1.109 RESID 48 (S): CB 64.328 64.328 64.781 -0.453 RESID 49 (N): N 121.801 121.801 120.394 1.407 RESID 49 (N): HA 4.683 4.683 4.581 0.102 RESID 49 (N): CA 53.247 53.247 54.121 -0.874 RESID 49 (N): CB 39.147 39.147 37.785 1.362 RESID 50 (G): N 108.685 108.685 111.407 -2.722 RESID 50 (G): CA 45.049 45.049 45.678 -0.629 RESID 51 (V): N 121.162 121.162 123.260 -2.098 RESID 51 (V): HA 4.394 4.394 4.455 -0.061 RESID 51 (V): CA 59.658 59.658 59.486 0.172 RESID 51 (V): CB 33.484 33.484 32.510 0.974 RESID 52 (P): HA 4.661 4.661 4.623 0.038 RESID 52 (P): CA 62.893 62.893 62.485 0.408 RESID 52 (P): CB 32.896 32.896 32.482 0.414 RESID 53 (F): N 123.537 123.537 119.627 3.910 RESID 53 (F): HA 4.578 4.578 4.904 -0.326 RESID 53 (F): CA 57.762 57.762 57.050 0.712 RESID 53 (F): CB 40.652 40.652 43.265 -2.613 RESID 54 (R): N 124.570 124.570 119.671 4.899 RESID 54 (R): HA 4.894 4.894 3.998 0.896 RESID 54 (R): CA 54.601 54.601 54.373 0.228 RESID 54 (R): CB 33.401 33.401 32.852 0.549 RESID 55 (G): N 107.998 107.998 106.069 1.929 RESID 55 (G): CA 45.542 45.542 45.906 -0.364 RESID 56 (T): N 114.021 114.021 115.251 -1.230 RESID 56 (T): HA 5.777 5.777 5.008 0.769 RESID 56 (T): CA 60.409 60.409 60.289 0.120 RESID 56 (T): CB 72.641 72.641 71.463 1.178 RESID 57 (Y): N 115.684 115.684 121.720 -6.036 RESID 57 (Y): HA 6.256 6.256 5.664 0.592 RESID 57 (Y): CA 55.645 55.645 55.874 -0.229 RESID 57 (Y): CB 43.352 43.352 40.951 2.401 RESID 58 (I): N 118.048 118.048 120.822 -2.774 RESID 58 (I): HA 4.355 4.355 4.352 0.003 RESID 58 (I): CA 60.009 60.009 60.091 -0.082 RESID 58 (I): CB 42.925 42.925 41.939 0.986 RESID 59 (I): N 124.887 124.887 123.902 0.985 RESID 59 (I): HA 5.004 5.004 4.462 0.542 RESID 59 (I): CA 58.275 58.275 58.970 -0.695 RESID 59 (I): CB 40.709 40.709 39.302 1.407 RESID 60 (S): N 122.768 122.768 118.113 4.655 RESID 60 (S): HA 4.835 4.835 4.301 0.534 RESID 60 (S): CA 55.735 55.735 58.810 -3.075 RESID 60 (S): CB 63.250 63.250 63.644 -0.394 RESID 61 (L): N 129.303 129.303 121.753 7.550 RESID 61 (L): HA 3.846 3.846 4.642 -0.796 RESID 61 (L): CA 58.659 58.659 55.392 3.268 RESID 61 (L): CB 41.962 41.962 42.409 -0.447 RESID 62 (D): N 118.454 118.454 118.968 -0.514 RESID 62 (D): HA 4.303 4.303 4.637 -0.334 RESID 62 (D): CA 57.114 57.114 54.504 2.610 RESID 62 (D): CB 40.178 40.178 41.440 -1.262 RESID 63 (E): N 115.083 115.083 119.425 -4.342 RESID 63 (E): HA 4.231 4.231 4.433 -0.202 RESID 63 (E): CA 55.915 55.915 56.459 -0.544 RESID 63 (E): CB 31.398 31.398 30.345 1.053 RESID 64 (K): N 117.578 117.578 119.896 -2.318 RESID 65 (L): N 119.527 119.527 111.949 7.578 RESID 65 (L): HA 5.150 5.150 4.336 0.814 RESID 65 (L): CA 53.355 53.355 53.227 0.128 RESID 65 (L): CB 47.627 47.627 44.005 3.622 RESID 66 (I): N 123.527 123.527 120.454 3.073 RESID 66 (I): HA 5.003 5.003 4.502 0.501 RESID 66 (I): CA 58.348 58.348 61.339 -2.991 RESID 66 (I): CB 42.093 42.093 38.894 3.199 RESID 67 (K): N 125.168 125.168 127.883 -2.715 RESID 67 (K): HA 4.407 4.407 4.803 -0.396 RESID 67 (K): CA 55.282 55.282 54.388 0.894 RESID 67 (K): CB 36.248 36.248 36.715 -0.467 RESID 68 (L): N 123.218 123.218 121.610 1.608 RESID 68 (L): HA 4.798 4.798 4.841 -0.043 RESID 68 (L): CA 54.830 54.830 53.040 1.790 RESID 68 (L): CB 40.826 40.826 42.846 -2.020 RESID 69 (Y): N 119.751 119.751 121.647 -1.896 RESID 69 (Y): HA 5.424 5.424 4.760 0.664 RESID 69 (Y): CA 57.166 57.166 56.915 0.251 RESID 69 (Y): CB 42.319 42.319 41.956 0.363 RESID 70 (D): N 120.335 120.335 118.414 1.921 RESID 70 (D): HA 5.042 5.042 5.270 -0.228 RESID 70 (D): CA 52.428 52.428 51.836 0.592 RESID 70 (D): CB 42.210 42.210 44.189 -1.979 RESID 71 (K): N 117.975 117.975 118.463 -0.488 RESID 71 (K): HA 4.205 4.205 4.141 0.064 RESID 71 (K): CA 58.189 58.189 58.788 -0.599 RESID 71 (K): CB 32.224 32.224 31.403 0.821 RESID 72 (E): N 119.779 119.779 118.109 1.670 RESID 72 (E): HA 4.276 4.276 4.487 -0.211 RESID 72 (E): CA 55.823 55.823 55.878 -0.055 RESID 72 (E): CB 29.639 29.639 29.912 -0.273 RESID 73 (E): N 112.572 112.572 116.761 -4.189 RESID 73 (E): HA 3.606 3.606 4.277 -0.671 RESID 73 (E): CA 58.091 58.091 57.745 0.346 RESID 73 (E): CB 26.900 26.900 27.075 -0.175 RESID 74 (H): N 118.561 118.561 114.512 4.049 RESID 74 (H): HA 4.872 4.872 4.833 0.039 RESID 74 (H): CA 54.491 54.491 54.979 -0.488 RESID 74 (H): CB 28.650 28.650 31.248 -2.598 RESID 75 (C): N 126.459 126.459 120.830 5.629 RESID 75 (C): HA 4.050 4.050 3.695 0.355 RESID 75 (C): CA 58.539 58.539 59.824 -1.285 RESID 75 (C): CB 26.305 26.305 27.115 -0.810 RESID 76 (T): N 123.868 123.868 119.131 4.737 RESID 76 (T): HA 4.115 4.115 4.187 -0.072 RESID 76 (T): CA 62.701 62.701 63.540 -0.839 RESID 76 (T): CB 68.451 68.451 69.736 -1.285 RESID 77 (E): N 120.185 120.185 118.731 1.454 RESID 77 (E): HA 4.175 4.175 4.484 -0.309 RESID 77 (E): CA 54.697 54.697 54.895 -0.198 RESID 77 (E): CB 34.100 34.100 33.622 0.478 RESID 78 (Q): N 118.401 118.401 117.238 1.163 RESID 78 (Q): HA 4.697 4.697 4.854 -0.157 RESID 78 (Q): CA 53.933 53.933 53.925 0.008 RESID 78 (Q): CB 31.842 31.842 32.109 -0.267 RESID 79 (Y): N 116.069 116.069 116.277 -0.208 RESID 79 (Y): HA 4.850 4.850 5.049 -0.199 RESID 79 (Y): CA 55.999 55.999 55.510 0.489 RESID 79 (Y): CB 41.813 41.813 39.388 2.425 RESID 80 (H): N 119.747 119.747 120.321 -0.574 RESID 80 (H): HA 5.173 5.173 4.473 0.700 RESID 80 (H): CA 55.121 55.121 55.545 -0.424 RESID 80 (H): CB 29.720 29.720 32.008 -2.288 RESID 81 (I): N 126.268 126.268 125.147 1.121 RESID 81 (I): HA 4.220 4.220 3.826 0.394 RESID 81 (I): CA 61.739 61.739 61.508 0.231 RESID 81 (I): CB 38.354 38.354 36.803 1.551 RESID 82 (L): N 127.552 127.552 129.543 -1.991 RESID 82 (L): HA 4.094 4.094 4.120 -0.026 RESID 82 (L): CA 55.392 55.392 57.417 -2.025 RESID 82 (L): CB 43.115 43.115 42.247 0.868 RESID 83 (K): N 115.809 115.809 114.053 1.756 RESID 83 (K): HA 4.200 4.200 4.601 -0.401 RESID 83 (K): CA 55.693 55.693 55.242 0.451 RESID 83 (K): CB 36.922 36.922 37.087 -0.165 RESID 84 (L): N 129.953 129.953 121.165 8.788 RESID 84 (L): HA 4.834 4.834 5.283 -0.449 RESID 84 (L): CA 53.614 53.614 54.223 -0.609 RESID 84 (L): CB 43.767 43.767 45.874 -2.107 RESID 85 (T): N 119.648 119.648 115.057 4.591 RESID 85 (T): HA 4.897 4.897 4.912 -0.015 RESID 85 (T): CA 58.717 58.717 59.327 -0.610 RESID 85 (T): CB 72.356 72.356 71.622 0.734 RESID 86 (S): N 108.790 108.790 113.731 -4.941 RESID 86 (S): HA 4.165 4.165 4.325 -0.160 RESID 86 (S): CA 60.370 60.370 61.337 -0.967 RESID 86 (S): CB 63.258 63.258 63.324 -0.066 RESID 87 (K): N 116.161 116.161 114.380 1.781 RESID 87 (K): HA 4.514 4.514 4.412 0.102 RESID 87 (K): CA 56.479 56.479 56.289 0.190 RESID 87 (K): CB 36.364 36.364 34.596 1.768 RESID 88 (E): N 119.485 119.485 120.947 -1.462 RESID 88 (E): HA 5.463 5.463 4.899 0.564 RESID 88 (E): CA 55.595 55.595 55.267 0.328 RESID 88 (E): CB 35.601 35.601 33.557 2.044 RESID 89 (M): N 122.595 122.595 122.098 0.497 RESID 89 (M): HA 4.940 4.940 4.978 -0.038 RESID 89 (M): CA 53.785 53.785 54.350 -0.565 RESID 89 (M): CB 36.210 36.210 36.511 -0.301 RESID 90 (K): N 124.449 124.449 124.543 -0.094 RESID 90 (K): HA 4.795 4.795 4.782 0.013 RESID 90 (K): CA 55.353 55.353 55.971 -0.618 RESID 90 (K): CB 36.763 36.763 34.903 1.860 RESID 91 (W): N 125.457 125.457 127.821 -2.364 RESID 91 (W): HA 5.514 5.514 5.190 0.324 RESID 91 (W): CA 52.510 52.510 55.414 -2.904 RESID 91 (W): CB 34.752 34.752 30.624 4.128 RESID 92 (E): N 123.111 123.111 124.643 -1.532 RESID 92 (E): HA 4.875 4.875 4.621 0.254 RESID 92 (E): C 176.109 176.109 177.384 -1.275 RESID 92 (E): CA 53.610 53.610 56.344 -2.735 RESID 92 (E): CB 33.384 33.384 31.452 1.932 RESID 93 (N): N 126.757 126.757 126.812 -0.055 RESID 93 (N): HA 4.403 4.403 4.450 -0.047 RESID 93 (N): CA 54.992 54.992 56.816 -1.824 RESID 93 (N): CB 37.603 37.603 38.652 -1.049 RESID 94 (A): N 130.509 130.509 119.871 10.638 RESID 94 (A): HA 4.205 4.205 4.051 0.154 RESID 94 (A): CA 52.062 52.062 53.812 -1.750 RESID 94 (A): CB 19.010 19.010 17.506 1.504 RESID 95 (S): N 114.601 114.601 113.597 1.004 RESID 95 (S): HA 4.545 4.545 4.845 -0.300 RESID 95 (S): CA 54.544 54.544 54.319 0.224 RESID 95 (S): CB 63.081 63.081 63.665 -0.584 RESID 96 (P): HA 4.304 4.304 4.435 -0.131 RESID 96 (P): CA 64.589 64.589 64.195 0.394 RESID 96 (P): CB 32.258 32.258 31.693 0.565 RESID 97 (K): N 118.117 118.117 117.851 0.266 RESID 97 (K): HA 4.148 4.148 4.306 -0.158 RESID 97 (K): CA 57.447 57.447 57.524 -0.077 RESID 97 (K): CB 31.991 31.991 32.635 -0.644 RESID 98 (D): N 119.820 119.820 117.617 2.203 RESID 98 (D): HA 4.325 4.325 4.498 -0.173 RESID 98 (D): CA 54.598 54.598 55.646 -1.048 RESID 98 (D): CB 40.782 40.782 42.009 -1.227 RESID 99 (G): N 107.593 107.593 108.156 -0.563 RESID 99 (G): CA 45.636 45.636 45.040 0.596 RESID 100 (N): N 119.859 119.859 119.131 0.728 RESID 100 (N): HA 4.720 4.720 5.444 -0.724 RESID 100 (N): C 175.832 175.832 174.113 1.719 RESID 100 (N): CA 53.853 53.853 51.863 1.990 RESID 100 (N): CB 38.772 38.772 42.623 -3.851 RESID 101 (S): N 117.380 117.380 115.063 2.317 RESID 101 (S): HA 4.533 4.533 4.675 -0.142 RESID 101 (S): C 175.075 175.075 173.074 2.001 RESID 101 (S): CA 57.658 57.658 57.808 -0.150 RESID 101 (S): CB 64.927 64.927 66.454 -1.528 RESID 102 (D): N 123.193 123.193 125.658 -2.465 RESID 102 (D): HA 4.606 4.606 4.955 -0.349 RESID 102 (D): C 177.297 177.297 176.088 1.209 RESID 102 (D): CA 55.558 55.558 53.282 2.276 RESID 102 (D): CB 40.668 40.668 40.796 -0.128 RESID 103 (K): N 117.188 117.188 120.260 -3.072 RESID 103 (K): HA 5.397 5.397 4.910 0.487 RESID 103 (K): CA 55.561 55.561 54.321 1.240 RESID 103 (K): CB 39.951 39.951 34.281 5.670 RESID 104 (R): N 122.088 122.088 119.228 2.860 RESID 104 (R): HA 4.808 4.808 4.837 -0.029 RESID 104 (R): C 174.517 174.517 175.508 -0.991 RESID 104 (R): CA 55.684 55.684 55.234 0.450 RESID 104 (R): CB 33.949 33.949 31.005 2.944 RESID 105 (L): N 126.226 126.226 123.679 2.547 RESID 105 (L): HA 5.489 5.489 4.499 0.990 RESID 105 (L): CA 55.142 55.142 55.269 -0.127 RESID 105 (L): CB 45.852 45.852 42.658 3.194 RESID 106 (E): N 120.408 120.408 123.489 -3.081 RESID 106 (E): HA 5.345 5.345 5.037 0.308 RESID 106 (E): CA 54.248 54.248 55.280 -1.032 RESID 106 (E): CB 34.552 34.552 30.486 4.066 RESID 107 (K): N 127.864 127.864 120.738 7.126 RESID 107 (K): HA 3.474 3.474 3.187 0.287 RESID 107 (K): CA 56.904 56.904 57.518 -0.614 RESID 107 (K): CB 32.373 32.373 32.386 -0.013 RESID 108 (Y): N 127.870 127.870 120.643 7.227 RESID 108 (Y): HA 4.441 4.441 4.577 -0.136 RESID 108 (Y): CA 57.519 57.519 56.753 0.766 RESID 108 (Y): CB 40.123 40.123 38.754 1.369 RESID 109 (N): N 123.534 123.534 126.172 -2.638 RESID 109 (N): HA 4.576 4.576 4.389 0.187 RESID 109 (N): CA 53.020 53.020 53.800 -0.780 RESID 109 (N): CB 40.596 40.596 37.684 2.912 N HA C CA CB H RESID 3 (E): -0.730 0.134 ----- 0.026 1.291 ----- RESID 4 (D): -0.515 -0.216 ----- 2.352 0.296 ----- RESID 5 (D): 0.966 0.270 ----- -1.598 0.827 ----- RESID 6 (K): 3.552 -0.391 ----- 1.211 -0.866 ----- RESID 7 (V): -1.024 -0.120 ----- 0.704 0.811 ----- RESID 8 (E): 4.812 0.009 ----- -1.373 -0.047 ----- RESID 9 (I): -1.877 -0.155 ----- -1.872 -0.261 ----- RESID 10 (P): ----- -0.152 ----- 1.493 0.710 ----- RESID 11 (Q): -5.020 -0.139 -1.339 -1.032 -1.272 ----- RESID 12 (L): -3.314 -0.399 ----- -0.283 2.084 ----- RESID 13 (V): -4.423 -0.246 ----- 1.025 0.958 ----- RESID 14 (G): 7.320 ----- ----- -1.122 ----- ----- RESID 15 (K): 0.627 0.714 ----- -0.808 1.343 ----- RESID 16 (W): 3.202 -0.002 ----- -0.834 1.972 ----- RESID 17 (I): -0.665 0.376 ----- -1.571 -0.322 ----- RESID 18 (V): 0.296 -0.417 ----- 1.990 0.254 ----- RESID 19 (K): 8.694 0.291 ----- -2.447 0.922 ----- RESID 20 (E): -0.329 -0.244 ----- 0.461 2.087 ----- RESID 21 (P): ----- 0.203 ----- -0.267 2.248 ----- RESID 22 (V): 1.018 -0.185 ----- 2.222 -1.290 ----- RESID 23 (L): 3.062 -0.194 ----- -0.741 0.037 ----- RESID 24 (Q): -0.096 -0.346 ----- 0.719 -0.702 ----- RESID 25 (D): -1.211 -0.061 ----- -1.076 -0.264 ----- RESID 26 (D): -5.636 -0.331 ----- 1.249 -3.327 ----- RESID 27 (F): -4.410 0.071 ----- -1.476 2.162 ----- RESID 28 (V): 1.377 -0.187 ----- 1.035 1.057 ----- RESID 29 (T): 7.539 0.155 ----- 0.917 -0.566 ----- RESID 30 (C): 0.861 0.265 ----- -1.472 1.388 ----- RESID 31 (Y): -0.781 0.351 ----- -0.812 3.384 ----- RESID 32 (T): 0.967 0.333 ----- 0.294 1.382 ----- RESID 33 (F): -3.766 0.187 ----- -0.547 1.070 ----- RESID 34 (N): 1.494 0.300 ----- -0.025 0.130 ----- RESID 35 (A): 6.720 -0.127 ----- -0.164 -0.901 ----- RESID 36 (D): 4.977 -0.314 ----- -0.866 -0.274 ----- RESID 37 (K): -13.274 -1.233 ----- 1.815 -5.566 ----- RESID 38 (T): -1.425 0.632 ----- 0.277 1.321 ----- RESID 39 (Y): 1.555 0.419 ----- -0.374 2.419 ----- RESID 40 (E): 1.043 0.248 ----- -0.447 0.410 ----- RESID 41 (V): 1.724 0.183 ----- 0.030 -0.918 ----- RESID 42 (Y): 6.255 -0.173 ----- 0.992 1.863 ----- RESID 43 (T): 4.566 0.083 ----- -0.451 -1.029 ----- RESID 44 (G): -4.284 ----- ----- -0.412 ----- ----- RESID 45 (S): 0.074 -0.321 ----- 0.321 -0.530 ----- RESID 46 (P): ----- -0.196 ----- 0.818 -0.006 ----- RESID 47 (L): -3.124 -0.157 ----- -0.131 -0.806 ----- RESID 48 (S): 2.992 -0.129 ----- 1.109 -0.453 ----- RESID 49 (N): 1.407 0.102 ----- -0.874 1.362 ----- RESID 50 (G): -2.722 ----- ----- -0.629 ----- ----- RESID 51 (V): -2.098 -0.061 ----- 0.172 0.974 ----- RESID 52 (P): ----- 0.038 ----- 0.408 0.414 ----- RESID 53 (F): 3.910 -0.326 ----- 0.712 -2.613 ----- RESID 54 (R): 4.899 0.896 ----- 0.228 0.549 ----- RESID 55 (G): 1.929 ----- ----- -0.364 ----- ----- RESID 56 (T): -1.230 0.769 ----- 0.120 1.178 ----- RESID 57 (Y): -6.036 0.592 ----- -0.229 2.401 ----- RESID 58 (I): -2.774 0.003 ----- -0.082 0.986 ----- RESID 59 (I): 0.985 0.542 ----- -0.695 1.407 ----- RESID 60 (S): 4.655 0.534 ----- -3.075 -0.394 ----- RESID 61 (L): 7.550 -0.796 ----- 3.268 -0.447 ----- RESID 62 (D): -0.514 -0.334 ----- 2.610 -1.262 ----- RESID 63 (E): -4.342 -0.202 ----- -0.544 1.053 ----- RESID 64 (K): -2.318 ----- ----- ----- ----- ----- RESID 65 (L): 7.578 0.814 ----- 0.128 3.622 ----- RESID 66 (I): 3.073 0.501 ----- -2.991 3.199 ----- RESID 67 (K): -2.715 -0.396 ----- 0.894 -0.467 ----- RESID 68 (L): 1.608 -0.043 ----- 1.790 -2.020 ----- RESID 69 (Y): -1.896 0.664 ----- 0.251 0.363 ----- RESID 70 (D): 1.921 -0.228 ----- 0.592 -1.979 ----- RESID 71 (K): -0.488 0.064 ----- -0.599 0.821 ----- RESID 72 (E): 1.670 -0.211 ----- -0.055 -0.273 ----- RESID 73 (E): -4.189 -0.671 ----- 0.346 -0.175 ----- RESID 74 (H): 4.049 0.039 ----- -0.488 -2.598 ----- RESID 75 (C): 5.629 0.355 ----- -1.285 -0.810 ----- RESID 76 (T): 4.737 -0.072 ----- -0.839 -1.285 ----- RESID 77 (E): 1.454 -0.309 ----- -0.198 0.478 ----- RESID 78 (Q): 1.163 -0.157 ----- 0.008 -0.267 ----- RESID 79 (Y): -0.208 -0.199 ----- 0.489 2.425 ----- RESID 80 (H): -0.574 0.700 ----- -0.424 -2.288 ----- RESID 81 (I): 1.121 0.394 ----- 0.231 1.551 ----- RESID 82 (L): -1.991 -0.026 ----- -2.025 0.868 ----- RESID 83 (K): 1.756 -0.401 ----- 0.451 -0.165 ----- RESID 84 (L): 8.788 -0.449 ----- -0.609 -2.107 ----- RESID 85 (T): 4.591 -0.015 ----- -0.610 0.734 ----- RESID 86 (S): -4.941 -0.160 ----- -0.967 -0.066 ----- RESID 87 (K): 1.781 0.102 ----- 0.190 1.768 ----- RESID 88 (E): -1.462 0.564 ----- 0.328 2.044 ----- RESID 89 (M): 0.497 -0.038 ----- -0.565 -0.301 ----- RESID 90 (K): -0.094 0.013 ----- -0.618 1.860 ----- RESID 91 (W): -2.364 0.324 ----- -2.904 4.128 ----- RESID 92 (E): -1.532 0.254 -1.275 -2.735 1.932 ----- RESID 93 (N): -0.055 -0.047 ----- -1.824 -1.049 ----- RESID 94 (A): 10.638 0.154 ----- -1.750 1.504 ----- RESID 95 (S): 1.004 -0.300 ----- 0.224 -0.584 ----- RESID 96 (P): ----- -0.131 ----- 0.394 0.565 ----- RESID 97 (K): 0.266 -0.158 ----- -0.077 -0.644 ----- RESID 98 (D): 2.203 -0.173 ----- -1.048 -1.227 ----- RESID 99 (G): -0.563 ----- ----- 0.596 ----- ----- RESID 100 (N): 0.728 -0.724 1.719 1.990 -3.851 ----- RESID 101 (S): 2.317 -0.142 2.001 -0.150 -1.528 ----- RESID 102 (D): -2.465 -0.349 1.209 2.276 -0.128 ----- RESID 103 (K): -3.072 0.487 ----- 1.240 5.670 ----- RESID 104 (R): 2.860 -0.029 -0.991 0.450 2.944 ----- RESID 105 (L): 2.547 0.990 ----- -0.127 3.194 ----- RESID 106 (E): -3.081 0.308 ----- -1.032 4.066 ----- RESID 107 (K): 7.126 0.287 ----- -0.614 -0.013 ----- RESID 108 (Y): 7.227 -0.136 ----- 0.766 1.369 ----- RESID 109 (N): -2.638 0.187 ----- -0.780 2.912 ----- DATA CS_STAT_INFO N RMS: 3.880 ppm Count: 102 Average Difference: -0.756 +/- 3.825 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 102 Average Difference: -0.020 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.462 ppm Count: 6 Average Difference: -0.221 +/- 1.583 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 107 Average Difference: 0.107 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.791 ppm Count: 102 Average Difference: -0.412 +/- 1.751 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.420 0.100 RESID 2 (D): CA 55.206 55.206 55.261 -0.055 RESID 2 (D): CB 41.225 41.225 41.309 -0.084 RESID 3 (E): N 119.869 119.869 120.271 -0.402 RESID 3 (E): HA 4.199 4.199 4.535 -0.336 RESID 3 (E): CA 57.029 57.029 56.455 0.574 RESID 3 (E): CB 29.820 29.820 30.089 -0.269 RESID 4 (D): N 119.650 119.650 120.335 -0.685 RESID 4 (D): HA 4.440 4.440 4.841 -0.401 RESID 4 (D): CA 55.118 55.118 54.405 0.713 RESID 4 (D): CB 41.245 41.245 41.916 -0.671 RESID 5 (D): N 119.339 119.339 120.201 -0.862 RESID 5 (D): HA 4.630 4.630 4.785 -0.155 RESID 5 (D): CA 53.761 53.761 53.421 0.340 RESID 5 (D): CB 40.866 40.866 40.863 0.003 RESID 6 (K): N 121.265 121.265 117.948 3.317 RESID 6 (K): HA 4.217 4.217 4.567 -0.350 RESID 6 (K): CA 56.109 56.109 55.085 1.024 RESID 6 (K): CB 33.916 33.916 36.340 -2.424 RESID 7 (V): N 122.743 122.743 122.180 0.563 RESID 7 (V): HA 4.051 4.051 4.046 0.005 RESID 7 (V): CA 62.504 62.504 62.779 -0.275 RESID 7 (V): CB 33.738 33.738 31.378 2.360 RESID 8 (E): N 129.254 129.254 128.085 1.169 RESID 8 (E): HA 4.604 4.604 4.599 0.005 RESID 8 (E): CA 54.083 54.083 54.487 -0.404 RESID 8 (E): CB 30.047 30.047 32.144 -2.097 RESID 9 (I): N 123.662 123.662 124.038 -0.376 RESID 9 (I): HA 3.819 3.819 3.987 -0.168 RESID 9 (I): CA 63.426 63.426 65.632 -2.206 RESID 9 (I): CB 34.840 34.840 36.011 -1.171 RESID 10 (P): HA 4.338 4.338 4.338 0.000 RESID 10 (P): CA 65.786 65.786 65.096 0.690 RESID 10 (P): CB 31.859 31.859 31.268 0.591 RESID 11 (Q): N 112.602 112.602 116.653 -4.051 RESID 11 (Q): HA 4.222 4.222 4.287 -0.065 RESID 11 (Q): C 176.461 176.461 178.031 -1.570 RESID 11 (Q): CA 55.805 55.805 57.482 -1.677 RESID 11 (Q): CB 27.861 27.861 27.619 0.242 RESID 12 (L): N 119.555 119.555 121.330 -1.775 RESID 12 (L): HA 3.908 3.908 4.174 -0.266 RESID 12 (L): CA 58.115 58.115 57.663 0.452 RESID 12 (L): CB 43.303 43.303 42.073 1.230 RESID 13 (V): N 112.720 112.720 115.846 -3.126 RESID 13 (V): HA 3.752 3.752 3.971 -0.219 RESID 13 (V): CA 64.717 64.717 64.768 -0.051 RESID 13 (V): CB 32.029 32.029 30.812 1.217 RESID 14 (G): N 116.042 116.042 106.392 9.650 RESID 14 (G): CA 43.751 43.751 44.357 -0.606 RESID 15 (K): N 120.788 120.788 118.240 2.548 RESID 15 (K): HA 5.185 5.185 4.860 0.325 RESID 15 (K): CA 55.797 55.797 54.660 1.137 RESID 15 (K): CB 35.159 35.159 34.931 0.229 RESID 16 (W): N 123.983 123.983 121.458 2.525 RESID 16 (W): HA 4.915 4.915 4.943 -0.028 RESID 16 (W): CA 55.800 55.800 56.726 -0.926 RESID 16 (W): CB 34.179 34.179 31.927 2.252 RESID 17 (I): N 122.229 122.229 123.766 -1.537 RESID 17 (I): HA 4.892 4.892 4.728 0.164 RESID 17 (I): CA 58.782 58.782 60.726 -1.944 RESID 17 (I): CB 40.584 40.584 40.309 0.275 RESID 18 (V): N 126.326 126.326 127.232 -0.906 RESID 18 (V): HA 3.841 3.841 3.824 0.017 RESID 18 (V): CA 64.643 64.643 64.138 0.505 RESID 18 (V): CB 31.568 31.568 31.177 0.392 RESID 19 (K): N 129.061 129.061 117.780 11.281 RESID 19 (K): HA 4.456 4.456 4.156 0.300 RESID 19 (K): CA 54.524 54.524 56.718 -2.194 RESID 19 (K): CB 33.173 33.173 30.658 2.515 RESID 20 (E): N 118.305 118.305 120.787 -2.482 RESID 20 (E): HA 4.390 4.390 4.798 -0.408 RESID 20 (E): CA 54.118 54.118 53.259 0.859 RESID 20 (E): CB 33.513 33.513 30.898 2.615 RESID 21 (P): HA 4.607 4.607 4.483 0.124 RESID 21 (P): CA 62.630 62.630 62.477 0.152 RESID 21 (P): CB 34.790 34.790 32.743 2.047 RESID 22 (V): N 119.998 119.998 119.908 0.090 RESID 22 (V): HA 4.017 4.017 3.977 0.040 RESID 22 (V): CA 62.374 62.374 62.902 -0.528 RESID 22 (V): CB 32.937 32.937 31.912 1.025 RESID 23 (L): N 128.343 128.343 127.663 0.680 RESID 23 (L): HA 4.447 4.447 4.666 -0.219 RESID 23 (L): CA 54.190 54.190 54.193 -0.003 RESID 23 (L): CB 42.828 42.828 42.671 0.157 RESID 24 (Q): N 117.971 117.971 117.291 0.680 RESID 24 (Q): HA 4.260 4.260 4.458 -0.198 RESID 24 (Q): CA 55.598 55.598 55.069 0.529 RESID 24 (Q): CB 30.104 30.104 30.358 -0.254 RESID 25 (D): N 117.501 117.501 119.054 -1.553 RESID 25 (D): HA 4.206 4.206 4.314 -0.108 RESID 25 (D): CA 55.769 55.769 55.175 0.594 RESID 25 (D): CB 39.962 39.962 39.972 -0.010 RESID 26 (D): N 112.782 112.782 114.190 -1.408 RESID 26 (D): HA 4.335 4.335 4.352 -0.017 RESID 26 (D): CA 55.159 55.159 55.479 -0.320 RESID 26 (D): CB 39.737 39.737 40.429 -0.693 RESID 27 (F): N 118.623 118.623 119.747 -1.124 RESID 27 (F): HA 4.427 4.427 4.314 0.113 RESID 27 (F): CA 58.011 58.011 58.797 -0.786 RESID 27 (F): CB 40.533 40.533 39.051 1.482 RESID 28 (V): N 119.117 119.117 117.133 1.984 RESID 28 (V): HA 4.500 4.500 4.614 -0.114 RESID 28 (V): CA 60.900 60.900 60.177 0.723 RESID 28 (V): CB 36.175 36.175 35.343 0.832 RESID 29 (T): N 124.304 124.304 115.322 8.982 RESID 29 (T): HA 5.212 5.212 4.561 0.651 RESID 29 (T): CA 62.051 62.051 61.733 0.318 RESID 29 (T): CB 70.541 70.541 71.655 -1.114 RESID 30 (C): N 123.969 123.969 121.139 2.830 RESID 30 (C): HA 5.581 5.581 5.439 0.142 RESID 30 (C): CA 56.066 56.066 56.349 -0.283 RESID 30 (C): CB 31.010 31.010 28.661 2.349 RESID 31 (Y): N 125.131 125.131 126.580 -1.449 RESID 31 (Y): HA 5.165 5.165 4.588 0.577 RESID 31 (Y): CA 57.270 57.270 57.906 -0.636 RESID 31 (Y): CB 43.631 43.631 37.139 6.492 RESID 32 (T): N 118.682 118.682 121.322 -2.640 RESID 32 (T): HA 5.122 5.122 4.808 0.314 RESID 32 (T): CA 61.828 61.828 61.864 -0.036 RESID 32 (T): CB 70.848 70.848 69.596 1.252 RESID 33 (F): N 123.161 123.161 126.208 -3.047 RESID 33 (F): HA 4.844 4.844 4.680 0.164 RESID 33 (F): CA 57.983 57.983 57.741 0.242 RESID 33 (F): CB 40.905 40.905 40.211 0.694 RESID 34 (N): N 119.699 119.699 116.723 2.976 RESID 34 (N): HA 5.355 5.355 5.024 0.331 RESID 34 (N): CA 52.483 52.483 52.239 0.244 RESID 34 (N): CB 41.443 41.443 41.402 0.041 RESID 35 (A): N 128.044 128.044 120.556 7.488 RESID 35 (A): HA 4.167 4.167 4.451 -0.284 RESID 35 (A): CA 54.814 54.814 54.182 0.632 RESID 35 (A): CB 18.405 18.405 19.276 -0.871 RESID 36 (D): N 116.944 116.944 113.766 3.178 RESID 36 (D): HA 4.437 4.437 4.660 -0.223 RESID 36 (D): CA 53.395 53.395 55.278 -1.883 RESID 36 (D): CB 39.512 39.512 41.002 -1.490 RESID 37 (K): N 108.202 108.202 120.006 -11.804 RESID 37 (K): HA 3.264 3.264 4.268 -1.004 RESID 37 (K): CA 59.074 59.074 57.797 1.278 RESID 37 (K): CB 27.597 27.597 32.864 -5.267 RESID 38 (T): N 107.877 107.877 110.212 -2.335 RESID 38 (T): HA 5.403 5.403 4.704 0.699 RESID 38 (T): CA 61.011 61.011 60.553 0.458 RESID 38 (T): CB 72.829 72.829 69.992 2.837 RESID 39 (Y): N 117.837 117.837 117.751 0.086 RESID 39 (Y): HA 5.714 5.714 5.356 0.358 RESID 39 (Y): CA 55.742 55.742 55.224 0.518 RESID 39 (Y): CB 43.579 43.579 40.282 3.297 RESID 40 (E): N 118.677 118.677 119.135 -0.458 RESID 40 (E): HA 5.253 5.253 4.811 0.442 RESID 40 (E): CA 54.059 54.059 56.170 -2.111 RESID 40 (E): CB 34.955 34.955 33.484 1.471 RESID 41 (V): N 121.838 121.838 118.778 3.060 RESID 41 (V): HA 5.159 5.159 4.643 0.516 RESID 41 (V): CA 59.540 59.540 59.170 0.370 RESID 41 (V): CB 35.324 35.324 35.290 0.034 RESID 42 (Y): N 126.740 126.740 116.261 10.479 RESID 42 (Y): HA 4.815 4.815 4.760 0.055 RESID 42 (Y): CA 56.841 56.841 57.537 -0.696 RESID 42 (Y): CB 42.293 42.293 39.373 2.921 RESID 43 (T): N 122.111 122.111 122.238 -0.127 RESID 43 (T): HA 5.126 5.126 4.596 0.530 RESID 43 (T): CA 60.915 60.915 60.834 0.081 RESID 43 (T): CB 70.667 70.667 68.514 2.153 RESID 44 (G): N 112.123 112.123 115.904 -3.781 RESID 44 (G): CA 45.038 45.038 44.762 0.276 RESID 45 (S): N 118.181 118.181 115.828 2.353 RESID 45 (S): HA 4.736 4.736 4.720 0.016 RESID 45 (S): CA 55.721 55.721 56.207 -0.486 RESID 45 (S): CB 64.234 64.234 65.312 -1.078 RESID 46 (P): HA 4.278 4.278 4.538 -0.260 RESID 46 (P): CA 64.903 64.903 64.855 0.048 RESID 46 (P): CB 32.100 32.100 32.005 0.095 RESID 47 (L): N 115.053 115.053 117.755 -2.702 RESID 47 (L): HA 4.276 4.276 4.647 -0.371 RESID 47 (L): CA 54.820 54.820 53.975 0.845 RESID 47 (L): CB 42.497 42.497 40.700 1.798 RESID 48 (S): N 114.930 114.930 115.326 -0.396 RESID 48 (S): HA 4.418 4.418 4.111 0.307 RESID 48 (S): CA 57.896 57.896 58.469 -0.573 RESID 48 (S): CB 64.328 64.328 62.645 1.683 RESID 49 (N): N 121.801 121.801 119.172 2.629 RESID 49 (N): HA 4.683 4.683 3.895 0.788 RESID 49 (N): CA 53.247 53.247 53.138 0.109 RESID 49 (N): CB 39.147 39.147 38.345 0.802 RESID 50 (G): N 108.685 108.685 106.119 2.566 RESID 50 (G): CA 45.049 45.049 45.225 -0.176 RESID 51 (V): N 121.162 121.162 122.619 -1.457 RESID 51 (V): HA 4.394 4.394 4.250 0.144 RESID 51 (V): CA 59.658 59.658 59.622 0.036 RESID 51 (V): CB 33.484 33.484 32.711 0.773 RESID 52 (P): HA 4.661 4.661 4.551 0.110 RESID 52 (P): CA 62.893 62.893 62.460 0.433 RESID 52 (P): CB 32.896 32.896 32.627 0.269 RESID 53 (F): N 123.537 123.537 119.840 3.697 RESID 53 (F): HA 4.578 4.578 4.751 -0.173 RESID 53 (F): CA 57.762 57.762 55.827 1.935 RESID 53 (F): CB 40.652 40.652 42.661 -2.009 RESID 54 (R): N 124.570 124.570 119.337 5.233 RESID 54 (R): HA 4.894 4.894 4.671 0.223 RESID 54 (R): CA 54.601 54.601 53.998 0.603 RESID 54 (R): CB 33.401 33.401 33.203 0.198 RESID 55 (G): N 107.998 107.998 108.141 -0.143 RESID 55 (G): CA 45.542 45.542 45.189 0.353 RESID 56 (T): N 114.021 114.021 114.367 -0.346 RESID 56 (T): HA 5.777 5.777 5.040 0.737 RESID 56 (T): CA 60.409 60.409 60.817 -0.408 RESID 56 (T): CB 72.641 72.641 71.506 1.135 RESID 57 (Y): N 115.684 115.684 123.250 -7.566 RESID 57 (Y): HA 6.256 6.256 5.584 0.672 RESID 57 (Y): CA 55.645 55.645 56.368 -0.723 RESID 57 (Y): CB 43.352 43.352 41.081 2.271 RESID 58 (I): N 118.048 118.048 120.796 -2.748 RESID 58 (I): HA 4.355 4.355 4.353 0.002 RESID 58 (I): CA 60.009 60.009 59.885 0.124 RESID 58 (I): CB 42.925 42.925 42.378 0.547 RESID 59 (I): N 124.887 124.887 125.316 -0.429 RESID 59 (I): HA 5.004 5.004 4.969 0.035 RESID 59 (I): CA 58.275 58.275 59.531 -1.256 RESID 59 (I): CB 40.709 40.709 38.750 1.959 RESID 60 (S): N 122.768 122.768 121.242 1.526 RESID 60 (S): HA 4.835 4.835 4.752 0.083 RESID 60 (S): CA 55.735 55.735 57.245 -1.510 RESID 60 (S): CB 63.250 63.250 64.464 -1.214 RESID 61 (L): N 129.303 129.303 126.597 2.706 RESID 61 (L): HA 3.846 3.846 4.271 -0.425 RESID 61 (L): CA 58.659 58.659 56.610 2.049 RESID 61 (L): CB 41.962 41.962 41.699 0.264 RESID 62 (D): N 118.454 118.454 120.630 -2.176 RESID 62 (D): HA 4.303 4.303 4.501 -0.198 RESID 62 (D): CA 57.114 57.114 55.950 1.164 RESID 62 (D): CB 40.178 40.178 41.076 -0.898 RESID 63 (E): N 115.083 115.083 117.673 -2.590 RESID 63 (E): HA 4.231 4.231 4.426 -0.195 RESID 63 (E): CA 55.915 55.915 55.734 0.180 RESID 63 (E): CB 31.398 31.398 30.142 1.256 RESID 64 (K): N 117.578 117.578 118.594 -1.016 RESID 65 (L): N 119.527 119.527 118.076 1.451 RESID 65 (L): HA 5.150 5.150 4.878 0.272 RESID 65 (L): CA 53.355 53.355 52.889 0.466 RESID 65 (L): CB 47.627 47.627 46.057 1.570 RESID 66 (I): N 123.527 123.527 122.982 0.545 RESID 66 (I): HA 5.003 5.003 5.194 -0.191 RESID 66 (I): CA 58.348 58.348 59.270 -0.922 RESID 66 (I): CB 42.093 42.093 41.442 0.651 RESID 67 (K): N 125.168 125.168 127.147 -1.979 RESID 67 (K): HA 4.407 4.407 4.888 -0.481 RESID 67 (K): CA 55.282 55.282 54.268 1.014 RESID 67 (K): CB 36.248 36.248 36.668 -0.420 RESID 68 (L): N 123.218 123.218 119.916 3.302 RESID 68 (L): HA 4.798 4.798 5.358 -0.560 RESID 68 (L): CA 54.830 54.830 52.906 1.924 RESID 68 (L): CB 40.826 40.826 44.585 -3.759 RESID 69 (Y): N 119.751 119.751 120.090 -0.339 RESID 69 (Y): HA 5.424 5.424 5.266 0.158 RESID 69 (Y): CA 57.166 57.166 57.222 -0.056 RESID 69 (Y): CB 42.319 42.319 42.602 -0.284 RESID 70 (D): N 120.335 120.335 122.682 -2.347 RESID 70 (D): HA 5.042 5.042 5.431 -0.389 RESID 70 (D): CA 52.428 52.428 53.417 -0.989 RESID 70 (D): CB 42.210 42.210 42.757 -0.547 RESID 71 (K): N 117.975 117.975 120.617 -2.642 RESID 71 (K): HA 4.205 4.205 4.194 0.011 RESID 71 (K): CA 58.189 58.189 59.145 -0.956 RESID 71 (K): CB 32.224 32.224 32.010 0.214 RESID 72 (E): N 119.779 119.779 118.849 0.930 RESID 72 (E): HA 4.276 4.276 4.156 0.120 RESID 72 (E): CA 55.823 55.823 56.939 -1.116 RESID 72 (E): CB 29.639 29.639 29.042 0.597 RESID 73 (E): N 112.572 112.572 113.604 -1.032 RESID 73 (E): HA 3.606 3.606 4.255 -0.649 RESID 73 (E): CA 58.091 58.091 57.835 0.256 RESID 73 (E): CB 26.900 26.900 27.938 -1.038 RESID 74 (H): N 118.561 118.561 116.339 2.222 RESID 74 (H): HA 4.872 4.872 4.790 0.082 RESID 74 (H): CA 54.491 54.491 54.617 -0.126 RESID 74 (H): CB 28.650 28.650 30.855 -2.205 RESID 75 (C): N 126.459 126.459 119.086 7.373 RESID 75 (C): HA 4.050 4.050 4.521 -0.471 RESID 75 (C): CA 58.539 58.539 57.235 1.304 RESID 75 (C): CB 26.305 26.305 30.399 -4.095 RESID 76 (T): N 123.868 123.868 111.841 12.027 RESID 76 (T): HA 4.115 4.115 4.235 -0.120 RESID 76 (T): CA 62.701 62.701 62.110 0.591 RESID 76 (T): CB 68.451 68.451 70.350 -1.899 RESID 77 (E): N 120.185 120.185 120.291 -0.106 RESID 77 (E): HA 4.175 4.175 4.414 -0.239 RESID 77 (E): CA 54.697 54.697 54.887 -0.190 RESID 77 (E): CB 34.100 34.100 32.434 1.666 RESID 78 (Q): N 118.401 118.401 117.461 0.940 RESID 78 (Q): HA 4.697 4.697 5.015 -0.318 RESID 78 (Q): CA 53.933 53.933 53.841 0.092 RESID 78 (Q): CB 31.842 31.842 32.212 -0.371 RESID 79 (Y): N 116.069 116.069 116.152 -0.083 RESID 79 (Y): HA 4.850 4.850 4.883 -0.033 RESID 79 (Y): CA 55.999 55.999 56.621 -0.622 RESID 79 (Y): CB 41.813 41.813 41.635 0.178 RESID 80 (H): N 119.747 119.747 121.085 -1.338 RESID 80 (H): HA 5.173 5.173 4.504 0.669 RESID 80 (H): CA 55.121 55.121 57.180 -2.059 RESID 80 (H): CB 29.720 29.720 30.710 -0.990 RESID 81 (I): N 126.268 126.268 116.110 10.158 RESID 81 (I): HA 4.220 4.220 3.084 1.136 RESID 81 (I): CA 61.739 61.739 62.486 -0.747 RESID 81 (I): CB 38.354 38.354 36.965 1.389 RESID 82 (L): N 127.552 127.552 122.489 5.063 RESID 82 (L): HA 4.094 4.094 4.534 -0.440 RESID 82 (L): CA 55.392 55.392 54.833 0.559 RESID 82 (L): CB 43.115 43.115 43.527 -0.412 RESID 83 (K): N 115.809 115.809 118.693 -2.884 RESID 83 (K): HA 4.200 4.200 4.602 -0.402 RESID 83 (K): CA 55.693 55.693 55.115 0.578 RESID 83 (K): CB 36.922 36.922 36.823 0.099 RESID 84 (L): N 129.953 129.953 125.392 4.561 RESID 84 (L): HA 4.834 4.834 4.898 -0.064 RESID 84 (L): CA 53.614 53.614 53.861 -0.247 RESID 84 (L): CB 43.767 43.767 45.923 -2.156 RESID 85 (T): N 119.648 119.648 114.039 5.609 RESID 85 (T): HA 4.897 4.897 4.786 0.111 RESID 85 (T): CA 58.717 58.717 60.403 -1.686 RESID 85 (T): CB 72.356 72.356 71.012 1.344 RESID 86 (S): N 108.790 108.790 114.353 -5.563 RESID 86 (S): HA 4.165 4.165 4.320 -0.155 RESID 86 (S): CA 60.370 60.370 61.483 -1.113 RESID 86 (S): CB 63.258 63.258 63.256 0.002 RESID 87 (K): N 116.161 116.161 113.481 2.680 RESID 87 (K): HA 4.514 4.514 4.435 0.079 RESID 87 (K): CA 56.479 56.479 56.028 0.451 RESID 87 (K): CB 36.364 36.364 34.399 1.965 RESID 88 (E): N 119.485 119.485 120.709 -1.224 RESID 88 (E): HA 5.463 5.463 4.810 0.653 RESID 88 (E): CA 55.595 55.595 56.021 -0.426 RESID 88 (E): CB 35.601 35.601 33.681 1.919 RESID 89 (M): N 122.595 122.595 126.872 -4.277 RESID 89 (M): HA 4.940 4.940 4.952 -0.012 RESID 89 (M): CA 53.785 53.785 54.303 -0.519 RESID 89 (M): CB 36.210 36.210 36.604 -0.394 RESID 90 (K): N 124.449 124.449 125.052 -0.603 RESID 90 (K): HA 4.795 4.795 4.754 0.041 RESID 90 (K): CA 55.353 55.353 55.541 -0.188 RESID 90 (K): CB 36.763 36.763 33.894 2.869 RESID 91 (W): N 125.457 125.457 124.855 0.602 RESID 91 (W): HA 5.514 5.514 4.573 0.941 RESID 91 (W): CA 52.510 52.510 56.568 -4.058 RESID 91 (W): CB 34.752 34.752 30.821 3.931 RESID 92 (E): N 123.111 123.111 125.671 -2.560 RESID 92 (E): HA 4.875 4.875 4.301 0.574 RESID 92 (E): C 176.109 176.109 177.328 -1.219 RESID 92 (E): CA 53.610 53.610 55.349 -1.739 RESID 92 (E): CB 33.384 33.384 31.822 1.562 RESID 93 (N): N 126.757 126.757 126.172 0.585 RESID 93 (N): HA 4.403 4.403 4.568 -0.165 RESID 93 (N): CA 54.992 54.992 56.414 -1.422 RESID 93 (N): CB 37.603 37.603 38.762 -1.159 RESID 94 (A): N 130.509 130.509 122.171 8.338 RESID 94 (A): HA 4.205 4.205 4.083 0.122 RESID 94 (A): CA 52.062 52.062 54.076 -2.014 RESID 94 (A): CB 19.010 19.010 17.300 1.710 RESID 95 (S): N 114.601 114.601 116.090 -1.489 RESID 95 (S): HA 4.545 4.545 4.927 -0.382 RESID 95 (S): CA 54.544 54.544 54.879 -0.335 RESID 95 (S): CB 63.081 63.081 63.613 -0.532 RESID 96 (P): HA 4.304 4.304 4.305 -0.001 RESID 96 (P): CA 64.589 64.589 64.382 0.207 RESID 96 (P): CB 32.258 32.258 32.089 0.169 RESID 97 (K): N 118.117 118.117 118.647 -0.530 RESID 97 (K): HA 4.148 4.148 4.055 0.093 RESID 97 (K): CA 57.447 57.447 58.652 -1.205 RESID 97 (K): CB 31.991 31.991 31.607 0.384 RESID 98 (D): N 119.820 119.820 117.350 2.470 RESID 98 (D): HA 4.325 4.325 4.499 -0.174 RESID 98 (D): CA 54.598 54.598 55.426 -0.828 RESID 98 (D): CB 40.782 40.782 41.542 -0.760 RESID 99 (G): N 107.593 107.593 105.955 1.638 RESID 99 (G): CA 45.636 45.636 44.685 0.951 RESID 100 (N): N 119.859 119.859 118.533 1.326 RESID 100 (N): HA 4.720 4.720 4.883 -0.163 RESID 100 (N): C 175.832 175.832 174.758 1.074 RESID 100 (N): CA 53.853 53.853 53.083 0.770 RESID 100 (N): CB 38.772 38.772 39.737 -0.966 RESID 101 (S): N 117.380 117.380 114.730 2.650 RESID 101 (S): HA 4.533 4.533 4.711 -0.178 RESID 101 (S): C 175.075 175.075 174.399 0.676 RESID 101 (S): CA 57.658 57.658 57.282 0.376 RESID 101 (S): CB 64.927 64.927 65.195 -0.268 RESID 102 (D): N 123.193 123.193 122.684 0.509 RESID 102 (D): HA 4.606 4.606 5.082 -0.476 RESID 102 (D): C 177.297 177.297 175.775 1.522 RESID 102 (D): CA 55.558 55.558 51.774 3.784 RESID 102 (D): CB 40.668 40.668 39.694 0.974 RESID 103 (K): N 117.188 117.188 119.298 -2.110 RESID 103 (K): HA 5.397 5.397 4.577 0.820 RESID 103 (K): CA 55.561 55.561 55.581 -0.020 RESID 103 (K): CB 39.951 39.951 33.344 6.607 RESID 104 (R): N 122.088 122.088 118.818 3.270 RESID 104 (R): HA 4.808 4.808 4.760 0.048 RESID 104 (R): C 174.517 174.517 175.448 -0.931 RESID 104 (R): CA 55.684 55.684 54.843 0.841 RESID 104 (R): CB 33.949 33.949 31.110 2.839 RESID 105 (L): N 126.226 126.226 124.140 2.086 RESID 105 (L): HA 5.489 5.489 4.430 1.059 RESID 105 (L): CA 55.142 55.142 55.167 -0.025 RESID 105 (L): CB 45.852 45.852 41.478 4.374 RESID 106 (E): N 120.408 120.408 125.817 -5.409 RESID 106 (E): HA 5.345 5.345 4.685 0.660 RESID 106 (E): CA 54.248 54.248 54.928 -0.680 RESID 106 (E): CB 34.552 34.552 29.712 4.840 RESID 107 (K): N 127.864 127.864 119.443 8.421 RESID 107 (K): HA 3.474 3.474 3.312 0.162 RESID 107 (K): CA 56.904 56.904 57.553 -0.649 RESID 107 (K): CB 32.373 32.373 31.775 0.598 RESID 108 (Y): N 127.870 127.870 121.991 5.879 RESID 108 (Y): HA 4.441 4.441 4.549 -0.108 RESID 108 (Y): CA 57.519 57.519 56.983 0.536 RESID 108 (Y): CB 40.123 40.123 38.323 1.800 RESID 109 (N): N 123.534 123.534 127.653 -4.119 RESID 109 (N): HA 4.576 4.576 4.419 0.157 RESID 109 (N): CA 53.020 53.020 53.883 -0.863 RESID 109 (N): CB 40.596 40.596 38.363 2.233 N HA C CA CB H RESID 3 (E): -0.402 -0.336 ----- 0.574 -0.269 ----- RESID 4 (D): -0.685 -0.401 ----- 0.713 -0.671 ----- RESID 5 (D): -0.862 -0.155 ----- 0.340 0.003 ----- RESID 6 (K): 3.317 -0.350 ----- 1.024 -2.424 ----- RESID 7 (V): 0.563 0.005 ----- -0.275 2.360 ----- RESID 8 (E): 1.169 0.005 ----- -0.404 -2.097 ----- RESID 9 (I): -0.376 -0.168 ----- -2.206 -1.171 ----- RESID 10 (P): ----- 0.000 ----- 0.690 0.591 ----- RESID 11 (Q): -4.051 -0.065 -1.570 -1.677 0.242 ----- RESID 12 (L): -1.775 -0.266 ----- 0.452 1.230 ----- RESID 13 (V): -3.126 -0.219 ----- -0.051 1.217 ----- RESID 14 (G): 9.650 ----- ----- -0.606 ----- ----- RESID 15 (K): 2.548 0.325 ----- 1.137 0.229 ----- RESID 16 (W): 2.525 -0.028 ----- -0.926 2.252 ----- RESID 17 (I): -1.537 0.164 ----- -1.944 0.275 ----- RESID 18 (V): -0.906 0.017 ----- 0.505 0.392 ----- RESID 19 (K): 11.281 0.300 ----- -2.194 2.515 ----- RESID 20 (E): -2.482 -0.408 ----- 0.859 2.615 ----- RESID 21 (P): ----- 0.124 ----- 0.152 2.047 ----- RESID 22 (V): 0.090 0.040 ----- -0.528 1.025 ----- RESID 23 (L): 0.680 -0.219 ----- -0.003 0.157 ----- RESID 24 (Q): 0.680 -0.198 ----- 0.529 -0.254 ----- RESID 25 (D): -1.553 -0.108 ----- 0.594 -0.010 ----- RESID 26 (D): -1.408 -0.017 ----- -0.320 -0.693 ----- RESID 27 (F): -1.124 0.113 ----- -0.786 1.482 ----- RESID 28 (V): 1.984 -0.114 ----- 0.723 0.832 ----- RESID 29 (T): 8.982 0.651 ----- 0.318 -1.114 ----- RESID 30 (C): 2.830 0.142 ----- -0.283 2.349 ----- RESID 31 (Y): -1.449 0.577 ----- -0.636 6.492 ----- RESID 32 (T): -2.640 0.314 ----- -0.036 1.252 ----- RESID 33 (F): -3.047 0.164 ----- 0.242 0.694 ----- RESID 34 (N): 2.976 0.331 ----- 0.244 0.041 ----- RESID 35 (A): 7.488 -0.284 ----- 0.632 -0.871 ----- RESID 36 (D): 3.178 -0.223 ----- -1.883 -1.490 ----- RESID 37 (K): -11.804 -1.004 ----- 1.278 -5.267 ----- RESID 38 (T): -2.335 0.699 ----- 0.458 2.837 ----- RESID 39 (Y): 0.086 0.358 ----- 0.518 3.297 ----- RESID 40 (E): -0.458 0.442 ----- -2.111 1.471 ----- RESID 41 (V): 3.060 0.516 ----- 0.370 0.034 ----- RESID 42 (Y): 10.479 0.055 ----- -0.696 2.921 ----- RESID 43 (T): -0.127 0.530 ----- 0.081 2.153 ----- RESID 44 (G): -3.781 ----- ----- 0.276 ----- ----- RESID 45 (S): 2.353 0.016 ----- -0.486 -1.078 ----- RESID 46 (P): ----- -0.260 ----- 0.048 0.095 ----- RESID 47 (L): -2.702 -0.371 ----- 0.845 1.798 ----- RESID 48 (S): -0.396 0.307 ----- -0.573 1.683 ----- RESID 49 (N): 2.629 0.788 ----- 0.109 0.802 ----- RESID 50 (G): 2.566 ----- ----- -0.176 ----- ----- RESID 51 (V): -1.457 0.144 ----- 0.036 0.773 ----- RESID 52 (P): ----- 0.110 ----- 0.433 0.269 ----- RESID 53 (F): 3.697 -0.173 ----- 1.935 -2.009 ----- RESID 54 (R): 5.233 0.223 ----- 0.603 0.198 ----- RESID 55 (G): -0.143 ----- ----- 0.353 ----- ----- RESID 56 (T): -0.346 0.737 ----- -0.408 1.135 ----- RESID 57 (Y): -7.566 0.672 ----- -0.723 2.271 ----- RESID 58 (I): -2.748 0.002 ----- 0.124 0.547 ----- RESID 59 (I): -0.429 0.035 ----- -1.256 1.959 ----- RESID 60 (S): 1.526 0.083 ----- -1.510 -1.214 ----- RESID 61 (L): 2.706 -0.425 ----- 2.049 0.264 ----- RESID 62 (D): -2.176 -0.198 ----- 1.164 -0.898 ----- RESID 63 (E): -2.590 -0.195 ----- 0.180 1.256 ----- RESID 64 (K): -1.016 ----- ----- ----- ----- ----- RESID 65 (L): 1.451 0.272 ----- 0.466 1.570 ----- RESID 66 (I): 0.545 -0.191 ----- -0.922 0.651 ----- RESID 67 (K): -1.979 -0.481 ----- 1.014 -0.420 ----- RESID 68 (L): 3.302 -0.560 ----- 1.924 -3.759 ----- RESID 69 (Y): -0.339 0.158 ----- -0.056 -0.284 ----- RESID 70 (D): -2.347 -0.389 ----- -0.989 -0.547 ----- RESID 71 (K): -2.642 0.011 ----- -0.956 0.214 ----- RESID 72 (E): 0.930 0.120 ----- -1.116 0.597 ----- RESID 73 (E): -1.032 -0.649 ----- 0.256 -1.038 ----- RESID 74 (H): 2.222 0.082 ----- -0.126 -2.205 ----- RESID 75 (C): 7.373 -0.471 ----- 1.304 -4.095 ----- RESID 76 (T): 12.027 -0.120 ----- 0.591 -1.899 ----- RESID 77 (E): -0.106 -0.239 ----- -0.190 1.666 ----- RESID 78 (Q): 0.940 -0.318 ----- 0.092 -0.371 ----- RESID 79 (Y): -0.083 -0.033 ----- -0.622 0.178 ----- RESID 80 (H): -1.338 0.669 ----- -2.059 -0.990 ----- RESID 81 (I): 10.158 1.136 ----- -0.747 1.389 ----- RESID 82 (L): 5.063 -0.440 ----- 0.559 -0.412 ----- RESID 83 (K): -2.884 -0.402 ----- 0.578 0.099 ----- RESID 84 (L): 4.561 -0.064 ----- -0.247 -2.156 ----- RESID 85 (T): 5.609 0.111 ----- -1.686 1.344 ----- RESID 86 (S): -5.563 -0.155 ----- -1.113 0.002 ----- RESID 87 (K): 2.680 0.079 ----- 0.451 1.965 ----- RESID 88 (E): -1.224 0.653 ----- -0.426 1.919 ----- RESID 89 (M): -4.277 -0.012 ----- -0.519 -0.394 ----- RESID 90 (K): -0.603 0.041 ----- -0.188 2.869 ----- RESID 91 (W): 0.602 0.941 ----- -4.058 3.931 ----- RESID 92 (E): -2.560 0.574 -1.219 -1.739 1.562 ----- RESID 93 (N): 0.585 -0.165 ----- -1.422 -1.159 ----- RESID 94 (A): 8.338 0.122 ----- -2.014 1.710 ----- RESID 95 (S): -1.489 -0.382 ----- -0.335 -0.532 ----- RESID 96 (P): ----- -0.001 ----- 0.207 0.169 ----- RESID 97 (K): -0.530 0.093 ----- -1.205 0.384 ----- RESID 98 (D): 2.470 -0.174 ----- -0.828 -0.760 ----- RESID 99 (G): 1.638 ----- ----- 0.951 ----- ----- RESID 100 (N): 1.326 -0.163 1.074 0.770 -0.966 ----- RESID 101 (S): 2.650 -0.178 0.676 0.376 -0.268 ----- RESID 102 (D): 0.509 -0.476 1.522 3.784 0.974 ----- RESID 103 (K): -2.110 0.820 ----- -0.020 6.607 ----- RESID 104 (R): 3.270 0.048 -0.931 0.841 2.839 ----- RESID 105 (L): 2.086 1.059 ----- -0.025 4.374 ----- RESID 106 (E): -5.409 0.660 ----- -0.680 4.840 ----- RESID 107 (K): 8.421 0.162 ----- -0.649 0.598 ----- RESID 108 (Y): 5.879 -0.108 ----- 0.536 1.800 ----- RESID 109 (N): -4.119 0.157 ----- -0.863 2.233 ----- DATA CS_STAT_INFO N RMS: 4.044 ppm Count: 102 Average Difference: -0.792 +/- 3.986 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 102 Average Difference: -0.046 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 6 Average Difference: 0.075 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 107 Average Difference: 0.124 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.961 ppm Count: 102 Average Difference: -0.575 +/- 1.884 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.456 0.064 RESID 2 (D): CA 55.206 55.206 54.798 0.408 RESID 2 (D): CB 41.225 41.225 41.097 0.128 RESID 3 (E): N 119.869 119.869 122.938 -3.069 RESID 3 (E): HA 4.199 4.199 4.349 -0.150 RESID 3 (E): CA 57.029 57.029 56.435 0.594 RESID 3 (E): CB 29.820 29.820 30.015 -0.195 RESID 4 (D): N 119.650 119.650 119.174 0.476 RESID 4 (D): HA 4.440 4.440 4.365 0.075 RESID 4 (D): CA 55.118 55.118 55.385 -0.267 RESID 4 (D): CB 41.245 41.245 40.413 0.833 RESID 5 (D): N 119.339 119.339 118.050 1.289 RESID 5 (D): HA 4.630 4.630 4.733 -0.103 RESID 5 (D): CA 53.761 53.761 53.907 -0.146 RESID 5 (D): CB 40.866 40.866 40.946 -0.080 RESID 6 (K): N 121.265 121.265 119.790 1.475 RESID 6 (K): HA 4.217 4.217 4.741 -0.524 RESID 6 (K): CA 56.109 56.109 55.023 1.086 RESID 6 (K): CB 33.916 33.916 34.535 -0.619 RESID 7 (V): N 122.743 122.743 118.059 4.684 RESID 7 (V): HA 4.051 4.051 4.598 -0.547 RESID 7 (V): CA 62.504 62.504 60.713 1.791 RESID 7 (V): CB 33.738 33.738 34.806 -1.068 RESID 8 (E): N 129.254 129.254 125.036 4.218 RESID 8 (E): HA 4.604 4.604 4.615 -0.011 RESID 8 (E): CA 54.083 54.083 55.676 -1.593 RESID 8 (E): CB 30.047 30.047 30.031 0.016 RESID 9 (I): N 123.662 123.662 124.091 -0.429 RESID 9 (I): HA 3.819 3.819 3.985 -0.166 RESID 9 (I): CA 63.426 63.426 65.276 -1.851 RESID 9 (I): CB 34.840 34.840 35.925 -1.085 RESID 10 (P): HA 4.338 4.338 4.348 -0.010 RESID 10 (P): CA 65.786 65.786 65.237 0.548 RESID 10 (P): CB 31.859 31.859 31.123 0.736 RESID 11 (Q): N 112.602 112.602 117.535 -4.933 RESID 11 (Q): HA 4.222 4.222 4.286 -0.064 RESID 11 (Q): C 176.461 176.461 177.358 -0.897 RESID 11 (Q): CA 55.805 55.805 57.359 -1.554 RESID 11 (Q): CB 27.861 27.861 28.099 -0.238 RESID 12 (L): N 119.555 119.555 120.473 -0.918 RESID 12 (L): HA 3.908 3.908 4.305 -0.397 RESID 12 (L): CA 58.115 58.115 57.251 0.864 RESID 12 (L): CB 43.303 43.303 42.540 0.763 RESID 13 (V): N 112.720 112.720 117.688 -4.968 RESID 13 (V): HA 3.752 3.752 3.366 0.386 RESID 13 (V): CA 64.717 64.717 63.579 1.138 RESID 13 (V): CB 32.029 32.029 30.880 1.149 RESID 14 (G): N 116.042 116.042 107.608 8.434 RESID 14 (G): CA 43.751 43.751 44.857 -1.106 RESID 15 (K): N 120.788 120.788 117.191 3.597 RESID 15 (K): HA 5.185 5.185 4.740 0.445 RESID 15 (K): CA 55.797 55.797 54.846 0.951 RESID 15 (K): CB 35.159 35.159 34.757 0.402 RESID 16 (W): N 123.983 123.983 122.394 1.589 RESID 16 (W): HA 4.915 4.915 4.851 0.064 RESID 16 (W): CA 55.800 55.800 55.942 -0.142 RESID 16 (W): CB 34.179 34.179 31.143 3.035 RESID 17 (I): N 122.229 122.229 124.328 -2.099 RESID 17 (I): HA 4.892 4.892 4.710 0.182 RESID 17 (I): CA 58.782 58.782 61.343 -2.561 RESID 17 (I): CB 40.584 40.584 39.945 0.639 RESID 18 (V): N 126.326 126.326 128.781 -2.455 RESID 18 (V): HA 3.841 3.841 4.044 -0.203 RESID 18 (V): CA 64.643 64.643 62.385 2.258 RESID 18 (V): CB 31.568 31.568 31.230 0.338 RESID 19 (K): N 129.061 129.061 122.283 6.778 RESID 19 (K): HA 4.456 4.456 4.241 0.215 RESID 19 (K): CA 54.524 54.524 56.616 -2.092 RESID 19 (K): CB 33.173 33.173 30.628 2.545 RESID 20 (E): N 118.305 118.305 119.676 -1.371 RESID 20 (E): HA 4.390 4.390 4.649 -0.259 RESID 20 (E): CA 54.118 54.118 54.336 -0.218 RESID 20 (E): CB 33.513 33.513 32.392 1.121 RESID 21 (P): HA 4.607 4.607 4.519 0.088 RESID 21 (P): CA 62.630 62.630 62.601 0.029 RESID 21 (P): CB 34.790 34.790 32.517 2.273 RESID 22 (V): N 119.998 119.998 118.730 1.268 RESID 22 (V): HA 4.017 4.017 3.983 0.034 RESID 22 (V): CA 62.374 62.374 62.210 0.164 RESID 22 (V): CB 32.937 32.937 32.401 0.536 RESID 23 (L): N 128.343 128.343 123.027 5.316 RESID 23 (L): HA 4.447 4.447 4.701 -0.254 RESID 23 (L): CA 54.190 54.190 53.640 0.550 RESID 23 (L): CB 42.828 42.828 43.350 -0.522 RESID 24 (Q): N 117.971 117.971 120.404 -2.433 RESID 24 (Q): HA 4.260 4.260 4.194 0.066 RESID 24 (Q): CA 55.598 55.598 57.142 -1.544 RESID 24 (Q): CB 30.104 30.104 28.987 1.117 RESID 25 (D): N 117.501 117.501 117.633 -0.132 RESID 25 (D): HA 4.206 4.206 4.222 -0.016 RESID 25 (D): CA 55.769 55.769 55.332 0.437 RESID 25 (D): CB 39.962 39.962 39.883 0.079 RESID 26 (D): N 112.782 112.782 114.553 -1.771 RESID 26 (D): HA 4.335 4.335 4.137 0.198 RESID 26 (D): CA 55.159 55.159 55.523 -0.363 RESID 26 (D): CB 39.737 39.737 40.101 -0.364 RESID 27 (F): N 118.623 118.623 119.373 -0.750 RESID 27 (F): HA 4.427 4.427 4.412 0.015 RESID 27 (F): CA 58.011 58.011 59.558 -1.547 RESID 27 (F): CB 40.533 40.533 38.506 2.027 RESID 28 (V): N 119.117 119.117 117.817 1.300 RESID 28 (V): HA 4.500 4.500 4.718 -0.218 RESID 28 (V): CA 60.900 60.900 59.881 1.019 RESID 28 (V): CB 36.175 36.175 35.430 0.745 RESID 29 (T): N 124.304 124.304 116.584 7.720 RESID 29 (T): HA 5.212 5.212 5.287 -0.075 RESID 29 (T): CA 62.051 62.051 61.623 0.428 RESID 29 (T): CB 70.541 70.541 71.767 -1.226 RESID 30 (C): N 123.969 123.969 124.812 -0.843 RESID 30 (C): HA 5.581 5.581 4.846 0.735 RESID 30 (C): CA 56.066 56.066 58.381 -2.315 RESID 30 (C): CB 31.010 31.010 26.862 4.148 RESID 31 (Y): N 125.131 125.131 125.912 -0.781 RESID 31 (Y): HA 5.165 5.165 4.843 0.322 RESID 31 (Y): CA 57.270 57.270 59.306 -2.035 RESID 31 (Y): CB 43.631 43.631 38.428 5.202 RESID 32 (T): N 118.682 118.682 122.854 -4.172 RESID 32 (T): HA 5.122 5.122 4.831 0.291 RESID 32 (T): CA 61.828 61.828 61.729 0.099 RESID 32 (T): CB 70.848 70.848 69.299 1.549 RESID 33 (F): N 123.161 123.161 129.043 -5.882 RESID 33 (F): HA 4.844 4.844 4.376 0.468 RESID 33 (F): CA 57.983 57.983 58.688 -0.705 RESID 33 (F): CB 40.905 40.905 39.682 1.223 RESID 34 (N): N 119.699 119.699 122.503 -2.804 RESID 34 (N): HA 5.355 5.355 4.763 0.592 RESID 34 (N): CA 52.483 52.483 51.468 1.015 RESID 34 (N): CB 41.443 41.443 41.154 0.289 RESID 35 (A): N 128.044 128.044 122.609 5.435 RESID 35 (A): HA 4.167 4.167 3.745 0.422 RESID 35 (A): CA 54.814 54.814 54.118 0.696 RESID 35 (A): CB 18.405 18.405 18.959 -0.553 RESID 36 (D): N 116.944 116.944 115.595 1.349 RESID 36 (D): HA 4.437 4.437 4.834 -0.397 RESID 36 (D): CA 53.395 53.395 54.562 -1.167 RESID 36 (D): CB 39.512 39.512 40.145 -0.633 RESID 37 (K): N 108.202 108.202 117.764 -9.562 RESID 37 (K): HA 3.264 3.264 4.680 -1.416 RESID 37 (K): CA 59.074 59.074 56.624 2.450 RESID 37 (K): CB 27.597 27.597 34.317 -6.720 RESID 38 (T): N 107.877 107.877 114.298 -6.421 RESID 38 (T): HA 5.403 5.403 5.042 0.361 RESID 38 (T): CA 61.011 61.011 62.090 -1.079 RESID 38 (T): CB 72.829 72.829 70.509 2.320 RESID 39 (Y): N 117.837 117.837 117.474 0.363 RESID 39 (Y): HA 5.714 5.714 5.505 0.209 RESID 39 (Y): CA 55.742 55.742 55.673 0.069 RESID 39 (Y): CB 43.579 43.579 41.440 2.139 RESID 40 (E): N 118.677 118.677 119.361 -0.684 RESID 40 (E): HA 5.253 5.253 5.229 0.024 RESID 40 (E): CA 54.059 54.059 55.039 -0.980 RESID 40 (E): CB 34.955 34.955 34.051 0.904 RESID 41 (V): N 121.838 121.838 121.474 0.364 RESID 41 (V): HA 5.159 5.159 4.245 0.914 RESID 41 (V): CA 59.540 59.540 60.416 -0.875 RESID 41 (V): CB 35.324 35.324 36.656 -1.332 RESID 42 (Y): N 126.740 126.740 123.227 3.513 RESID 42 (Y): HA 4.815 4.815 4.748 0.067 RESID 42 (Y): CA 56.841 56.841 58.702 -1.861 RESID 42 (Y): CB 42.293 42.293 40.641 1.652 RESID 43 (T): N 122.111 122.111 123.258 -1.147 RESID 43 (T): HA 5.126 5.126 5.257 -0.131 RESID 43 (T): CA 60.915 60.915 60.236 0.679 RESID 43 (T): CB 70.667 70.667 71.606 -0.939 RESID 44 (G): N 112.123 112.123 115.492 -3.369 RESID 44 (G): CA 45.038 45.038 45.566 -0.529 RESID 45 (S): N 118.181 118.181 113.690 4.491 RESID 45 (S): HA 4.736 4.736 4.327 0.409 RESID 45 (S): CA 55.721 55.721 58.066 -2.345 RESID 45 (S): CB 64.234 64.234 62.445 1.789 RESID 46 (P): HA 4.278 4.278 4.324 -0.046 RESID 46 (P): CA 64.903 64.903 64.373 0.530 RESID 46 (P): CB 32.100 32.100 31.849 0.251 RESID 47 (L): N 115.053 115.053 116.625 -1.572 RESID 47 (L): HA 4.276 4.276 4.194 0.082 RESID 47 (L): CA 54.820 54.820 56.299 -1.479 RESID 47 (L): CB 42.497 42.497 41.762 0.735 RESID 48 (S): N 114.930 114.930 109.319 5.611 RESID 48 (S): HA 4.418 4.418 4.522 -0.104 RESID 48 (S): CA 57.896 57.896 57.371 0.525 RESID 48 (S): CB 64.328 64.328 64.098 0.230 RESID 49 (N): N 121.801 121.801 117.967 3.834 RESID 49 (N): HA 4.683 4.683 4.463 0.220 RESID 49 (N): CA 53.247 53.247 52.371 0.876 RESID 49 (N): CB 39.147 39.147 36.617 2.530 RESID 50 (G): N 108.685 108.685 108.449 0.236 RESID 50 (G): CA 45.049 45.049 45.770 -0.722 RESID 51 (V): N 121.162 121.162 121.351 -0.189 RESID 51 (V): HA 4.394 4.394 4.373 0.021 RESID 51 (V): CA 59.658 59.658 59.781 -0.122 RESID 51 (V): CB 33.484 33.484 33.197 0.287 RESID 52 (P): HA 4.661 4.661 4.913 -0.252 RESID 52 (P): CA 62.893 62.893 62.347 0.546 RESID 52 (P): CB 32.896 32.896 32.724 0.172 RESID 53 (F): N 123.537 123.537 119.520 4.017 RESID 53 (F): HA 4.578 4.578 4.775 -0.197 RESID 53 (F): CA 57.762 57.762 56.771 0.991 RESID 53 (F): CB 40.652 40.652 42.528 -1.876 RESID 54 (R): N 124.570 124.570 120.333 4.237 RESID 54 (R): HA 4.894 4.894 4.918 -0.024 RESID 54 (R): CA 54.601 54.601 54.147 0.454 RESID 54 (R): CB 33.401 33.401 33.882 -0.481 RESID 55 (G): N 107.998 107.998 106.145 1.853 RESID 55 (G): CA 45.542 45.542 45.258 0.284 RESID 56 (T): N 114.021 114.021 117.924 -3.903 RESID 56 (T): HA 5.777 5.777 5.168 0.609 RESID 56 (T): CA 60.409 60.409 61.262 -0.853 RESID 56 (T): CB 72.641 72.641 71.075 1.566 RESID 57 (Y): N 115.684 115.684 126.408 -10.724 RESID 57 (Y): HA 6.256 6.256 5.242 1.014 RESID 57 (Y): CA 55.645 55.645 57.012 -1.367 RESID 57 (Y): CB 43.352 43.352 39.591 3.761 RESID 58 (I): N 118.048 118.048 117.809 0.239 RESID 58 (I): HA 4.355 4.355 3.881 0.474 RESID 58 (I): CA 60.009 60.009 59.684 0.325 RESID 58 (I): CB 42.925 42.925 42.045 0.880 RESID 59 (I): N 124.887 124.887 119.143 5.744 RESID 59 (I): HA 5.004 5.004 4.614 0.390 RESID 59 (I): CA 58.275 58.275 59.677 -1.402 RESID 59 (I): CB 40.709 40.709 40.650 0.059 RESID 60 (S): N 122.768 122.768 113.821 8.947 RESID 60 (S): HA 4.835 4.835 4.632 0.203 RESID 60 (S): CA 55.735 55.735 57.675 -1.940 RESID 60 (S): CB 63.250 63.250 65.175 -1.925 RESID 61 (L): N 129.303 129.303 121.608 7.695 RESID 61 (L): HA 3.846 3.846 4.544 -0.698 RESID 61 (L): CA 58.659 58.659 55.323 3.336 RESID 61 (L): CB 41.962 41.962 42.446 -0.484 RESID 62 (D): N 118.454 118.454 119.971 -1.517 RESID 62 (D): HA 4.303 4.303 4.395 -0.092 RESID 62 (D): CA 57.114 57.114 56.386 0.727 RESID 62 (D): CB 40.178 40.178 41.714 -1.536 RESID 63 (E): N 115.083 115.083 115.778 -0.695 RESID 63 (E): HA 4.231 4.231 4.335 -0.104 RESID 63 (E): CA 55.915 55.915 57.148 -1.233 RESID 63 (E): CB 31.398 31.398 29.828 1.570 RESID 64 (K): N 117.578 117.578 119.428 -1.850 RESID 65 (L): N 119.527 119.527 112.936 6.591 RESID 65 (L): HA 5.150 5.150 4.510 0.640 RESID 65 (L): CA 53.355 53.355 52.807 0.548 RESID 65 (L): CB 47.627 47.627 43.584 4.043 RESID 66 (I): N 123.527 123.527 122.787 0.740 RESID 66 (I): HA 5.003 5.003 4.371 0.632 RESID 66 (I): CA 58.348 58.348 60.734 -2.386 RESID 66 (I): CB 42.093 42.093 36.904 5.189 RESID 67 (K): N 125.168 125.168 127.890 -2.722 RESID 67 (K): HA 4.407 4.407 4.657 -0.250 RESID 67 (K): CA 55.282 55.282 55.012 0.270 RESID 67 (K): CB 36.248 36.248 34.161 2.087 RESID 68 (L): N 123.218 123.218 120.008 3.210 RESID 68 (L): HA 4.798 4.798 4.607 0.191 RESID 68 (L): CA 54.830 54.830 54.132 0.698 RESID 68 (L): CB 40.826 40.826 44.001 -3.175 RESID 69 (Y): N 119.751 119.751 124.151 -4.400 RESID 69 (Y): HA 5.424 5.424 5.722 -0.298 RESID 69 (Y): CA 57.166 57.166 57.279 -0.113 RESID 69 (Y): CB 42.319 42.319 40.982 1.337 RESID 70 (D): N 120.335 120.335 124.474 -4.139 RESID 70 (D): HA 5.042 5.042 5.156 -0.114 RESID 70 (D): CA 52.428 52.428 53.038 -0.611 RESID 70 (D): CB 42.210 42.210 42.437 -0.227 RESID 71 (K): N 117.975 117.975 117.220 0.755 RESID 71 (K): HA 4.205 4.205 4.260 -0.055 RESID 71 (K): CA 58.189 58.189 58.092 0.097 RESID 71 (K): CB 32.224 32.224 32.291 -0.067 RESID 72 (E): N 119.779 119.779 119.206 0.573 RESID 72 (E): HA 4.276 4.276 4.629 -0.353 RESID 72 (E): CA 55.823 55.823 55.496 0.327 RESID 72 (E): CB 29.639 29.639 29.633 0.006 RESID 73 (E): N 112.572 112.572 115.884 -3.312 RESID 73 (E): HA 3.606 3.606 4.188 -0.582 RESID 73 (E): CA 58.091 58.091 57.584 0.507 RESID 73 (E): CB 26.900 26.900 27.576 -0.676 RESID 74 (H): N 118.561 118.561 118.540 0.021 RESID 74 (H): HA 4.872 4.872 4.560 0.312 RESID 74 (H): CA 54.491 54.491 56.567 -2.076 RESID 74 (H): CB 28.650 28.650 29.791 -1.141 RESID 75 (C): N 126.459 126.459 124.668 1.791 RESID 75 (C): HA 4.050 4.050 3.529 0.521 RESID 75 (C): CA 58.539 58.539 58.147 0.392 RESID 75 (C): CB 26.305 26.305 25.712 0.593 RESID 76 (T): N 123.868 123.868 117.151 6.717 RESID 76 (T): HA 4.115 4.115 4.173 -0.058 RESID 76 (T): CA 62.701 62.701 63.592 -0.891 RESID 76 (T): CB 68.451 68.451 69.403 -0.952 RESID 77 (E): N 120.185 120.185 119.123 1.062 RESID 77 (E): HA 4.175 4.175 4.580 -0.405 RESID 77 (E): CA 54.697 54.697 55.235 -0.538 RESID 77 (E): CB 34.100 34.100 33.608 0.492 RESID 78 (Q): N 118.401 118.401 116.693 1.708 RESID 78 (Q): HA 4.697 4.697 4.644 0.053 RESID 78 (Q): CA 53.933 53.933 53.964 -0.031 RESID 78 (Q): CB 31.842 31.842 32.417 -0.575 RESID 79 (Y): N 116.069 116.069 117.457 -1.388 RESID 79 (Y): HA 4.850 4.850 5.020 -0.170 RESID 79 (Y): CA 55.999 55.999 56.904 -0.905 RESID 79 (Y): CB 41.813 41.813 41.913 -0.100 RESID 80 (H): N 119.747 119.747 120.792 -1.045 RESID 80 (H): HA 5.173 5.173 4.543 0.630 RESID 80 (H): CA 55.121 55.121 55.942 -0.821 RESID 80 (H): CB 29.720 29.720 31.468 -1.748 RESID 81 (I): N 126.268 126.268 126.135 0.133 RESID 81 (I): HA 4.220 4.220 3.318 0.902 RESID 81 (I): CA 61.739 61.739 63.293 -1.554 RESID 81 (I): CB 38.354 38.354 37.311 1.043 RESID 82 (L): N 127.552 127.552 128.936 -1.384 RESID 82 (L): HA 4.094 4.094 4.530 -0.436 RESID 82 (L): CA 55.392 55.392 55.568 -0.176 RESID 82 (L): CB 43.115 43.115 42.770 0.345 RESID 83 (K): N 115.809 115.809 116.013 -0.204 RESID 83 (K): HA 4.200 4.200 4.653 -0.453 RESID 83 (K): CA 55.693 55.693 55.200 0.493 RESID 83 (K): CB 36.922 36.922 36.792 0.130 RESID 84 (L): N 129.953 129.953 122.070 7.883 RESID 84 (L): HA 4.834 4.834 5.276 -0.442 RESID 84 (L): CA 53.614 53.614 53.857 -0.243 RESID 84 (L): CB 43.767 43.767 45.504 -1.737 RESID 85 (T): N 119.648 119.648 115.044 4.604 RESID 85 (T): HA 4.897 4.897 5.275 -0.378 RESID 85 (T): CA 58.717 58.717 60.088 -1.371 RESID 85 (T): CB 72.356 72.356 71.505 0.851 RESID 86 (S): N 108.790 108.790 116.668 -7.878 RESID 86 (S): HA 4.165 4.165 4.385 -0.220 RESID 86 (S): CA 60.370 60.370 61.564 -1.194 RESID 86 (S): CB 63.258 63.258 63.261 -0.004 RESID 87 (K): N 116.161 116.161 114.910 1.251 RESID 87 (K): HA 4.514 4.514 4.443 0.071 RESID 87 (K): CA 56.479 56.479 55.272 1.207 RESID 87 (K): CB 36.364 36.364 33.098 3.266 RESID 88 (E): N 119.485 119.485 121.163 -1.678 RESID 88 (E): HA 5.463 5.463 5.100 0.363 RESID 88 (E): CA 55.595 55.595 55.753 -0.158 RESID 88 (E): CB 35.601 35.601 34.220 1.381 RESID 89 (M): N 122.595 122.595 126.199 -3.604 RESID 89 (M): HA 4.940 4.940 4.947 -0.007 RESID 89 (M): CA 53.785 53.785 54.954 -1.169 RESID 89 (M): CB 36.210 36.210 36.355 -0.145 RESID 90 (K): N 124.449 124.449 128.104 -3.655 RESID 90 (K): HA 4.795 4.795 4.637 0.158 RESID 90 (K): CA 55.353 55.353 56.162 -0.809 RESID 90 (K): CB 36.763 36.763 33.109 3.654 RESID 91 (W): N 125.457 125.457 127.936 -2.479 RESID 91 (W): HA 5.514 5.514 5.173 0.341 RESID 91 (W): CA 52.510 52.510 55.609 -3.099 RESID 91 (W): CB 34.752 34.752 30.134 4.618 RESID 92 (E): N 123.111 123.111 126.067 -2.956 RESID 92 (E): HA 4.875 4.875 4.238 0.637 RESID 92 (E): C 176.109 176.109 177.320 -1.211 RESID 92 (E): CA 53.610 53.610 56.492 -2.882 RESID 92 (E): CB 33.384 33.384 31.625 1.760 RESID 93 (N): N 126.757 126.757 122.311 4.446 RESID 93 (N): HA 4.403 4.403 4.452 -0.049 RESID 93 (N): CA 54.992 54.992 56.420 -1.428 RESID 93 (N): CB 37.603 37.603 38.841 -1.238 RESID 94 (A): N 130.509 130.509 120.671 9.838 RESID 94 (A): HA 4.205 4.205 4.016 0.189 RESID 94 (A): CA 52.062 52.062 54.191 -2.129 RESID 94 (A): CB 19.010 19.010 16.970 2.040 RESID 95 (S): N 114.601 114.601 114.594 0.007 RESID 95 (S): HA 4.545 4.545 4.795 -0.250 RESID 95 (S): CA 54.544 54.544 55.048 -0.504 RESID 95 (S): CB 63.081 63.081 63.876 -0.795 RESID 96 (P): HA 4.304 4.304 4.385 -0.081 RESID 96 (P): CA 64.589 64.589 64.335 0.254 RESID 96 (P): CB 32.258 32.258 31.965 0.293 RESID 97 (K): N 118.117 118.117 118.095 0.022 RESID 97 (K): HA 4.148 4.148 4.043 0.105 RESID 97 (K): CA 57.447 57.447 58.917 -1.470 RESID 97 (K): CB 31.991 31.991 31.118 0.873 RESID 98 (D): N 119.820 119.820 118.448 1.372 RESID 98 (D): HA 4.325 4.325 4.556 -0.231 RESID 98 (D): CA 54.598 54.598 55.032 -0.434 RESID 98 (D): CB 40.782 40.782 41.653 -0.871 RESID 99 (G): N 107.593 107.593 106.101 1.492 RESID 99 (G): CA 45.636 45.636 44.686 0.950 RESID 100 (N): N 119.859 119.859 119.147 0.712 RESID 100 (N): HA 4.720 4.720 4.730 -0.010 RESID 100 (N): C 175.832 175.832 175.526 0.306 RESID 100 (N): CA 53.853 53.853 54.185 -0.332 RESID 100 (N): CB 38.772 38.772 38.956 -0.184 RESID 101 (S): N 117.380 117.380 115.511 1.869 RESID 101 (S): HA 4.533 4.533 4.751 -0.218 RESID 101 (S): C 175.075 175.075 174.039 1.036 RESID 101 (S): CA 57.658 57.658 57.957 -0.299 RESID 101 (S): CB 64.927 64.927 65.351 -0.424 RESID 102 (D): N 123.193 123.193 123.853 -0.660 RESID 102 (D): HA 4.606 4.606 5.059 -0.453 RESID 102 (D): C 177.297 177.297 176.529 0.768 RESID 102 (D): CA 55.558 55.558 53.433 2.125 RESID 102 (D): CB 40.668 40.668 40.014 0.654 RESID 103 (K): N 117.188 117.188 117.982 -0.794 RESID 103 (K): HA 5.397 5.397 4.465 0.932 RESID 103 (K): CA 55.561 55.561 55.161 0.400 RESID 103 (K): CB 39.951 39.951 33.925 6.026 RESID 104 (R): N 122.088 122.088 121.385 0.703 RESID 104 (R): HA 4.808 4.808 4.983 -0.175 RESID 104 (R): C 174.517 174.517 175.388 -0.871 RESID 104 (R): CA 55.684 55.684 54.913 0.771 RESID 104 (R): CB 33.949 33.949 31.581 2.368 RESID 105 (L): N 126.226 126.226 127.202 -0.976 RESID 105 (L): HA 5.489 5.489 4.444 1.045 RESID 105 (L): CA 55.142 55.142 55.151 -0.010 RESID 105 (L): CB 45.852 45.852 42.310 3.542 RESID 106 (E): N 120.408 120.408 119.006 1.402 RESID 106 (E): HA 5.345 5.345 5.047 0.298 RESID 106 (E): CA 54.248 54.248 54.772 -0.524 RESID 106 (E): CB 34.552 34.552 30.922 3.630 RESID 107 (K): N 127.864 127.864 118.352 9.512 RESID 107 (K): HA 3.474 3.474 3.206 0.268 RESID 107 (K): CA 56.904 56.904 57.356 -0.452 RESID 107 (K): CB 32.373 32.373 32.108 0.265 RESID 108 (Y): N 127.870 127.870 124.884 2.986 RESID 108 (Y): HA 4.441 4.441 4.406 0.035 RESID 108 (Y): CA 57.519 57.519 56.897 0.622 RESID 108 (Y): CB 40.123 40.123 37.671 2.452 RESID 109 (N): N 123.534 123.534 124.817 -1.283 RESID 109 (N): HA 4.576 4.576 4.029 0.547 RESID 109 (N): CA 53.020 53.020 53.536 -0.516 RESID 109 (N): CB 40.596 40.596 38.037 2.559 N HA C CA CB H RESID 3 (E): -3.069 -0.150 ----- 0.594 -0.195 ----- RESID 4 (D): 0.476 0.075 ----- -0.267 0.833 ----- RESID 5 (D): 1.289 -0.103 ----- -0.146 -0.080 ----- RESID 6 (K): 1.475 -0.524 ----- 1.086 -0.619 ----- RESID 7 (V): 4.684 -0.547 ----- 1.791 -1.068 ----- RESID 8 (E): 4.218 -0.011 ----- -1.593 0.016 ----- RESID 9 (I): -0.429 -0.166 ----- -1.851 -1.085 ----- RESID 10 (P): ----- -0.010 ----- 0.548 0.736 ----- RESID 11 (Q): -4.933 -0.064 -0.897 -1.554 -0.238 ----- RESID 12 (L): -0.918 -0.397 ----- 0.864 0.763 ----- RESID 13 (V): -4.968 0.386 ----- 1.138 1.149 ----- RESID 14 (G): 8.434 ----- ----- -1.106 ----- ----- RESID 15 (K): 3.597 0.445 ----- 0.951 0.402 ----- RESID 16 (W): 1.589 0.064 ----- -0.142 3.035 ----- RESID 17 (I): -2.099 0.182 ----- -2.561 0.639 ----- RESID 18 (V): -2.455 -0.203 ----- 2.258 0.338 ----- RESID 19 (K): 6.778 0.215 ----- -2.092 2.545 ----- RESID 20 (E): -1.371 -0.259 ----- -0.218 1.121 ----- RESID 21 (P): ----- 0.088 ----- 0.029 2.273 ----- RESID 22 (V): 1.268 0.034 ----- 0.164 0.536 ----- RESID 23 (L): 5.316 -0.254 ----- 0.550 -0.522 ----- RESID 24 (Q): -2.433 0.066 ----- -1.544 1.117 ----- RESID 25 (D): -0.132 -0.016 ----- 0.437 0.079 ----- RESID 26 (D): -1.771 0.198 ----- -0.363 -0.364 ----- RESID 27 (F): -0.750 0.015 ----- -1.547 2.027 ----- RESID 28 (V): 1.300 -0.218 ----- 1.019 0.745 ----- RESID 29 (T): 7.720 -0.075 ----- 0.428 -1.226 ----- RESID 30 (C): -0.843 0.735 ----- -2.315 4.148 ----- RESID 31 (Y): -0.781 0.322 ----- -2.035 5.202 ----- RESID 32 (T): -4.172 0.291 ----- 0.099 1.549 ----- RESID 33 (F): -5.882 0.468 ----- -0.705 1.223 ----- RESID 34 (N): -2.804 0.592 ----- 1.015 0.289 ----- RESID 35 (A): 5.435 0.422 ----- 0.696 -0.553 ----- RESID 36 (D): 1.349 -0.397 ----- -1.167 -0.633 ----- RESID 37 (K): -9.562 -1.416 ----- 2.450 -6.720 ----- RESID 38 (T): -6.421 0.361 ----- -1.079 2.320 ----- RESID 39 (Y): 0.363 0.209 ----- 0.069 2.139 ----- RESID 40 (E): -0.684 0.024 ----- -0.980 0.904 ----- RESID 41 (V): 0.364 0.914 ----- -0.875 -1.332 ----- RESID 42 (Y): 3.513 0.067 ----- -1.861 1.652 ----- RESID 43 (T): -1.147 -0.131 ----- 0.679 -0.939 ----- RESID 44 (G): -3.369 ----- ----- -0.529 ----- ----- RESID 45 (S): 4.491 0.409 ----- -2.345 1.789 ----- RESID 46 (P): ----- -0.046 ----- 0.530 0.251 ----- RESID 47 (L): -1.572 0.082 ----- -1.479 0.735 ----- RESID 48 (S): 5.611 -0.104 ----- 0.525 0.230 ----- RESID 49 (N): 3.834 0.220 ----- 0.876 2.530 ----- RESID 50 (G): 0.236 ----- ----- -0.722 ----- ----- RESID 51 (V): -0.189 0.021 ----- -0.122 0.287 ----- RESID 52 (P): ----- -0.252 ----- 0.546 0.172 ----- RESID 53 (F): 4.017 -0.197 ----- 0.991 -1.876 ----- RESID 54 (R): 4.237 -0.024 ----- 0.454 -0.481 ----- RESID 55 (G): 1.853 ----- ----- 0.284 ----- ----- RESID 56 (T): -3.903 0.609 ----- -0.853 1.566 ----- RESID 57 (Y): -10.724 1.014 ----- -1.367 3.761 ----- RESID 58 (I): 0.239 0.474 ----- 0.325 0.880 ----- RESID 59 (I): 5.744 0.390 ----- -1.402 0.059 ----- RESID 60 (S): 8.947 0.203 ----- -1.940 -1.925 ----- RESID 61 (L): 7.695 -0.698 ----- 3.336 -0.484 ----- RESID 62 (D): -1.517 -0.092 ----- 0.727 -1.536 ----- RESID 63 (E): -0.695 -0.104 ----- -1.233 1.570 ----- RESID 64 (K): -1.850 ----- ----- ----- ----- ----- RESID 65 (L): 6.591 0.640 ----- 0.548 4.043 ----- RESID 66 (I): 0.740 0.632 ----- -2.386 5.189 ----- RESID 67 (K): -2.722 -0.250 ----- 0.270 2.087 ----- RESID 68 (L): 3.210 0.191 ----- 0.698 -3.175 ----- RESID 69 (Y): -4.400 -0.298 ----- -0.113 1.337 ----- RESID 70 (D): -4.139 -0.114 ----- -0.611 -0.227 ----- RESID 71 (K): 0.755 -0.055 ----- 0.097 -0.067 ----- RESID 72 (E): 0.573 -0.353 ----- 0.327 0.006 ----- RESID 73 (E): -3.312 -0.582 ----- 0.507 -0.676 ----- RESID 74 (H): 0.021 0.312 ----- -2.076 -1.141 ----- RESID 75 (C): 1.791 0.521 ----- 0.392 0.593 ----- RESID 76 (T): 6.717 -0.058 ----- -0.891 -0.952 ----- RESID 77 (E): 1.062 -0.405 ----- -0.538 0.492 ----- RESID 78 (Q): 1.708 0.053 ----- -0.031 -0.575 ----- RESID 79 (Y): -1.388 -0.170 ----- -0.905 -0.100 ----- RESID 80 (H): -1.045 0.630 ----- -0.821 -1.748 ----- RESID 81 (I): 0.133 0.902 ----- -1.554 1.043 ----- RESID 82 (L): -1.384 -0.436 ----- -0.176 0.345 ----- RESID 83 (K): -0.204 -0.453 ----- 0.493 0.130 ----- RESID 84 (L): 7.883 -0.442 ----- -0.243 -1.737 ----- RESID 85 (T): 4.604 -0.378 ----- -1.371 0.851 ----- RESID 86 (S): -7.878 -0.220 ----- -1.194 -0.004 ----- RESID 87 (K): 1.251 0.071 ----- 1.207 3.266 ----- RESID 88 (E): -1.678 0.363 ----- -0.158 1.381 ----- RESID 89 (M): -3.604 -0.007 ----- -1.169 -0.145 ----- RESID 90 (K): -3.655 0.158 ----- -0.809 3.654 ----- RESID 91 (W): -2.479 0.341 ----- -3.099 4.618 ----- RESID 92 (E): -2.956 0.637 -1.211 -2.882 1.760 ----- RESID 93 (N): 4.446 -0.049 ----- -1.428 -1.238 ----- RESID 94 (A): 9.838 0.189 ----- -2.129 2.040 ----- RESID 95 (S): 0.007 -0.250 ----- -0.504 -0.795 ----- RESID 96 (P): ----- -0.081 ----- 0.254 0.293 ----- RESID 97 (K): 0.022 0.105 ----- -1.470 0.873 ----- RESID 98 (D): 1.372 -0.231 ----- -0.434 -0.871 ----- RESID 99 (G): 1.492 ----- ----- 0.950 ----- ----- RESID 100 (N): 0.712 -0.010 0.306 -0.332 -0.184 ----- RESID 101 (S): 1.869 -0.218 1.036 -0.299 -0.424 ----- RESID 102 (D): -0.660 -0.453 0.768 2.125 0.654 ----- RESID 103 (K): -0.794 0.932 ----- 0.400 6.026 ----- RESID 104 (R): 0.703 -0.175 -0.871 0.771 2.368 ----- RESID 105 (L): -0.976 1.045 ----- -0.010 3.542 ----- RESID 106 (E): 1.402 0.298 ----- -0.524 3.630 ----- RESID 107 (K): 9.512 0.268 ----- -0.452 0.265 ----- RESID 108 (Y): 2.986 0.035 ----- 0.622 2.452 ----- RESID 109 (N): -1.283 0.547 ----- -0.516 2.559 ----- DATA CS_STAT_INFO N RMS: 3.965 ppm Count: 102 Average Difference: -0.505 +/- 3.952 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 102 Average Difference: -0.063 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 6 Average Difference: 0.145 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 107 Average Difference: 0.295 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.975 ppm Count: 102 Average Difference: -0.699 +/- 1.856 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.247 0.273 RESID 2 (D): CA 55.206 55.206 54.688 0.518 RESID 2 (D): CB 41.225 41.225 41.017 0.208 RESID 3 (E): N 119.869 119.869 120.226 -0.357 RESID 3 (E): HA 4.199 4.199 4.351 -0.152 RESID 3 (E): CA 57.029 57.029 56.688 0.341 RESID 3 (E): CB 29.820 29.820 28.474 1.346 RESID 4 (D): N 119.650 119.650 119.487 0.163 RESID 4 (D): HA 4.440 4.440 4.760 -0.320 RESID 4 (D): CA 55.118 55.118 53.826 1.292 RESID 4 (D): CB 41.245 41.245 41.316 -0.071 RESID 5 (D): N 119.339 119.339 119.318 0.021 RESID 5 (D): HA 4.630 4.630 4.734 -0.104 RESID 5 (D): CA 53.761 53.761 54.311 -0.550 RESID 5 (D): CB 40.866 40.866 42.005 -1.139 RESID 6 (K): N 121.265 121.265 119.765 1.500 RESID 6 (K): HA 4.217 4.217 4.666 -0.449 RESID 6 (K): CA 56.109 56.109 54.829 1.280 RESID 6 (K): CB 33.916 33.916 35.328 -1.412 RESID 7 (V): N 122.743 122.743 123.558 -0.815 RESID 7 (V): HA 4.051 4.051 4.138 -0.087 RESID 7 (V): CA 62.504 62.504 62.318 0.187 RESID 7 (V): CB 33.738 33.738 32.585 1.153 RESID 8 (E): N 129.254 129.254 126.303 2.951 RESID 8 (E): HA 4.604 4.604 4.570 0.034 RESID 8 (E): CA 54.083 54.083 54.818 -0.735 RESID 8 (E): CB 30.047 30.047 31.413 -1.365 RESID 9 (I): N 123.662 123.662 125.431 -1.769 RESID 9 (I): HA 3.819 3.819 3.927 -0.108 RESID 9 (I): CA 63.426 63.426 65.238 -1.812 RESID 9 (I): CB 34.840 34.840 36.059 -1.219 RESID 10 (P): HA 4.338 4.338 4.512 -0.174 RESID 10 (P): CA 65.786 65.786 64.052 1.734 RESID 10 (P): CB 31.859 31.859 31.109 0.750 RESID 11 (Q): N 112.602 112.602 118.697 -6.095 RESID 11 (Q): HA 4.222 4.222 4.282 -0.060 RESID 11 (Q): C 176.461 176.461 177.879 -1.418 RESID 11 (Q): CA 55.805 55.805 57.026 -1.221 RESID 11 (Q): CB 27.861 27.861 28.752 -0.891 RESID 12 (L): N 119.555 119.555 122.898 -3.343 RESID 12 (L): HA 3.908 3.908 4.187 -0.279 RESID 12 (L): CA 58.115 58.115 58.014 0.101 RESID 12 (L): CB 43.303 43.303 41.655 1.648 RESID 13 (V): N 112.720 112.720 117.257 -4.537 RESID 13 (V): HA 3.752 3.752 3.990 -0.238 RESID 13 (V): CA 64.717 64.717 64.143 0.574 RESID 13 (V): CB 32.029 32.029 31.358 0.671 RESID 14 (G): N 116.042 116.042 107.637 8.405 RESID 14 (G): CA 43.751 43.751 44.674 -0.923 RESID 15 (K): N 120.788 120.788 117.558 3.230 RESID 15 (K): HA 5.185 5.185 4.490 0.695 RESID 15 (K): CA 55.797 55.797 55.410 0.387 RESID 15 (K): CB 35.159 35.159 34.059 1.100 RESID 16 (W): N 123.983 123.983 121.361 2.622 RESID 16 (W): HA 4.915 4.915 4.806 0.109 RESID 16 (W): CA 55.800 55.800 56.301 -0.501 RESID 16 (W): CB 34.179 34.179 32.449 1.730 RESID 17 (I): N 122.229 122.229 122.812 -0.583 RESID 17 (I): HA 4.892 4.892 4.679 0.213 RESID 17 (I): CA 58.782 58.782 60.038 -1.256 RESID 17 (I): CB 40.584 40.584 41.343 -0.759 RESID 18 (V): N 126.326 126.326 125.014 1.312 RESID 18 (V): HA 3.841 3.841 4.221 -0.380 RESID 18 (V): CA 64.643 64.643 61.409 3.234 RESID 18 (V): CB 31.568 31.568 31.491 0.077 RESID 19 (K): N 129.061 129.061 119.200 9.861 RESID 19 (K): HA 4.456 4.456 4.224 0.232 RESID 19 (K): CA 54.524 54.524 57.018 -2.494 RESID 19 (K): CB 33.173 33.173 31.958 1.215 RESID 20 (E): N 118.305 118.305 118.205 0.100 RESID 20 (E): HA 4.390 4.390 4.754 -0.364 RESID 20 (E): CA 54.118 54.118 53.014 1.103 RESID 20 (E): CB 33.513 33.513 31.335 2.178 RESID 21 (P): HA 4.607 4.607 4.326 0.281 RESID 21 (P): CA 62.630 62.630 62.809 -0.179 RESID 21 (P): CB 34.790 34.790 32.433 2.357 RESID 22 (V): N 119.998 119.998 119.000 0.998 RESID 22 (V): HA 4.017 4.017 3.953 0.064 RESID 22 (V): CA 62.374 62.374 63.006 -0.632 RESID 22 (V): CB 32.937 32.937 31.980 0.957 RESID 23 (L): N 128.343 128.343 127.862 0.481 RESID 23 (L): HA 4.447 4.447 4.498 -0.051 RESID 23 (L): CA 54.190 54.190 55.017 -0.827 RESID 23 (L): CB 42.828 42.828 42.681 0.147 RESID 24 (Q): N 117.971 117.971 117.926 0.045 RESID 24 (Q): HA 4.260 4.260 4.692 -0.432 RESID 24 (Q): CA 55.598 55.598 55.140 0.458 RESID 24 (Q): CB 30.104 30.104 30.718 -0.615 RESID 25 (D): N 117.501 117.501 118.624 -1.123 RESID 25 (D): HA 4.206 4.206 4.431 -0.225 RESID 25 (D): CA 55.769 55.769 55.711 0.058 RESID 25 (D): CB 39.962 39.962 40.544 -0.582 RESID 26 (D): N 112.782 112.782 115.866 -3.084 RESID 26 (D): HA 4.335 4.335 4.142 0.193 RESID 26 (D): CA 55.159 55.159 55.258 -0.099 RESID 26 (D): CB 39.737 39.737 38.944 0.793 RESID 27 (F): N 118.623 118.623 118.249 0.374 RESID 27 (F): HA 4.427 4.427 4.815 -0.388 RESID 27 (F): CA 58.011 58.011 57.192 0.819 RESID 27 (F): CB 40.533 40.533 42.881 -2.348 RESID 28 (V): N 119.117 119.117 118.543 0.574 RESID 28 (V): HA 4.500 4.500 4.362 0.138 RESID 28 (V): CA 60.900 60.900 61.428 -0.528 RESID 28 (V): CB 36.175 36.175 35.601 0.574 RESID 29 (T): N 124.304 124.304 117.279 7.025 RESID 29 (T): HA 5.212 5.212 5.095 0.117 RESID 29 (T): CA 62.051 62.051 60.849 1.202 RESID 29 (T): CB 70.541 70.541 71.493 -0.952 RESID 30 (C): N 123.969 123.969 118.801 5.168 RESID 30 (C): HA 5.581 5.581 5.500 0.081 RESID 30 (C): CA 56.066 56.066 55.450 0.616 RESID 30 (C): CB 31.010 31.010 31.229 -0.219 RESID 31 (Y): N 125.131 125.131 120.827 4.304 RESID 31 (Y): HA 5.165 5.165 4.961 0.204 RESID 31 (Y): CA 57.270 57.270 56.953 0.318 RESID 31 (Y): CB 43.631 43.631 40.563 3.068 RESID 32 (T): N 118.682 118.682 121.373 -2.691 RESID 32 (T): HA 5.122 5.122 4.941 0.181 RESID 32 (T): CA 61.828 61.828 61.721 0.107 RESID 32 (T): CB 70.848 70.848 69.028 1.820 RESID 33 (F): N 123.161 123.161 126.468 -3.307 RESID 33 (F): HA 4.844 4.844 4.519 0.325 RESID 33 (F): CA 57.983 57.983 58.551 -0.568 RESID 33 (F): CB 40.905 40.905 39.759 1.146 RESID 34 (N): N 119.699 119.699 116.962 2.737 RESID 34 (N): HA 5.355 5.355 5.134 0.221 RESID 34 (N): CA 52.483 52.483 51.494 0.989 RESID 34 (N): CB 41.443 41.443 41.528 -0.085 RESID 35 (A): N 128.044 128.044 123.038 5.006 RESID 35 (A): HA 4.167 4.167 4.090 0.077 RESID 35 (A): CA 54.814 54.814 55.491 -0.677 RESID 35 (A): CB 18.405 18.405 19.128 -0.723 RESID 36 (D): N 116.944 116.944 112.644 4.300 RESID 36 (D): HA 4.437 4.437 4.802 -0.365 RESID 36 (D): CA 53.395 53.395 54.501 -1.106 RESID 36 (D): CB 39.512 39.512 41.223 -1.711 RESID 37 (K): N 108.202 108.202 120.194 -11.992 RESID 37 (K): HA 3.264 3.264 4.224 -0.960 RESID 37 (K): CA 59.074 59.074 57.387 1.687 RESID 37 (K): CB 27.597 27.597 32.849 -5.252 RESID 38 (T): N 107.877 107.877 105.490 2.387 RESID 38 (T): HA 5.403 5.403 4.883 0.520 RESID 38 (T): CA 61.011 61.011 60.139 0.873 RESID 38 (T): CB 72.829 72.829 70.937 1.892 RESID 39 (Y): N 117.837 117.837 117.981 -0.144 RESID 39 (Y): HA 5.714 5.714 5.396 0.318 RESID 39 (Y): CA 55.742 55.742 55.686 0.056 RESID 39 (Y): CB 43.579 43.579 41.932 1.647 RESID 40 (E): N 118.677 118.677 119.128 -0.451 RESID 40 (E): HA 5.253 5.253 5.295 -0.042 RESID 40 (E): CA 54.059 54.059 54.633 -0.574 RESID 40 (E): CB 34.955 34.955 34.220 0.735 RESID 41 (V): N 121.838 121.838 122.061 -0.223 RESID 41 (V): HA 5.159 5.159 4.969 0.190 RESID 41 (V): CA 59.540 59.540 60.043 -0.503 RESID 41 (V): CB 35.324 35.324 35.507 -0.183 RESID 42 (Y): N 126.740 126.740 121.738 5.002 RESID 42 (Y): HA 4.815 4.815 4.983 -0.168 RESID 42 (Y): CA 56.841 56.841 57.115 -0.274 RESID 42 (Y): CB 42.293 42.293 39.937 2.356 RESID 43 (T): N 122.111 122.111 117.419 4.692 RESID 43 (T): HA 5.126 5.126 5.065 0.061 RESID 43 (T): CA 60.915 60.915 60.086 0.830 RESID 43 (T): CB 70.667 70.667 71.239 -0.572 RESID 44 (G): N 112.123 112.123 113.113 -0.990 RESID 44 (G): CA 45.038 45.038 45.743 -0.706 RESID 45 (S): N 118.181 118.181 117.230 0.951 RESID 45 (S): HA 4.736 4.736 4.407 0.329 RESID 45 (S): CA 55.721 55.721 57.712 -1.991 RESID 45 (S): CB 64.234 64.234 63.459 0.775 RESID 46 (P): HA 4.278 4.278 4.423 -0.145 RESID 46 (P): CA 64.903 64.903 63.852 1.051 RESID 46 (P): CB 32.100 32.100 31.762 0.338 RESID 47 (L): N 115.053 115.053 119.060 -4.007 RESID 47 (L): HA 4.276 4.276 4.508 -0.232 RESID 47 (L): CA 54.820 54.820 54.033 0.787 RESID 47 (L): CB 42.497 42.497 42.541 -0.044 RESID 48 (S): N 114.930 114.930 114.773 0.157 RESID 48 (S): HA 4.418 4.418 4.263 0.155 RESID 48 (S): CA 57.896 57.896 59.230 -1.334 RESID 48 (S): CB 64.328 64.328 62.674 1.654 RESID 49 (N): N 121.801 121.801 118.406 3.395 RESID 49 (N): HA 4.683 4.683 3.244 1.439 RESID 49 (N): CA 53.247 53.247 53.846 -0.599 RESID 49 (N): CB 39.147 39.147 38.227 0.919 RESID 50 (G): N 108.685 108.685 106.544 2.141 RESID 50 (G): CA 45.049 45.049 46.559 -1.510 RESID 51 (V): N 121.162 121.162 119.881 1.281 RESID 51 (V): HA 4.394 4.394 4.365 0.029 RESID 51 (V): CA 59.658 59.658 59.141 0.517 RESID 51 (V): CB 33.484 33.484 33.259 0.225 RESID 52 (P): HA 4.661 4.661 4.700 -0.039 RESID 52 (P): CA 62.893 62.893 62.138 0.755 RESID 52 (P): CB 32.896 32.896 32.613 0.283 RESID 53 (F): N 123.537 123.537 122.247 1.290 RESID 53 (F): HA 4.578 4.578 4.620 -0.042 RESID 53 (F): CA 57.762 57.762 56.096 1.666 RESID 53 (F): CB 40.652 40.652 41.448 -0.796 RESID 54 (R): N 124.570 124.570 124.484 0.086 RESID 54 (R): HA 4.894 4.894 5.083 -0.189 RESID 54 (R): CA 54.601 54.601 54.132 0.469 RESID 54 (R): CB 33.401 33.401 34.087 -0.686 RESID 55 (G): N 107.998 107.998 109.254 -1.256 RESID 55 (G): CA 45.542 45.542 45.193 0.349 RESID 56 (T): N 114.021 114.021 116.130 -2.109 RESID 56 (T): HA 5.777 5.777 4.992 0.785 RESID 56 (T): CA 60.409 60.409 60.823 -0.414 RESID 56 (T): CB 72.641 72.641 70.193 2.448 RESID 57 (Y): N 115.684 115.684 125.759 -10.075 RESID 57 (Y): HA 6.256 6.256 5.177 1.079 RESID 57 (Y): CA 55.645 55.645 57.197 -1.552 RESID 57 (Y): CB 43.352 43.352 39.795 3.557 RESID 58 (I): N 118.048 118.048 119.320 -1.272 RESID 58 (I): HA 4.355 4.355 4.240 0.115 RESID 58 (I): CA 60.009 60.009 59.660 0.349 RESID 58 (I): CB 42.925 42.925 41.817 1.108 RESID 59 (I): N 124.887 124.887 122.818 2.069 RESID 59 (I): HA 5.004 5.004 4.553 0.451 RESID 59 (I): CA 58.275 58.275 59.578 -1.303 RESID 59 (I): CB 40.709 40.709 39.339 1.370 RESID 60 (S): N 122.768 122.768 115.667 7.101 RESID 60 (S): HA 4.835 4.835 4.721 0.114 RESID 60 (S): CA 55.735 55.735 57.129 -1.394 RESID 60 (S): CB 63.250 63.250 64.917 -1.667 RESID 61 (L): N 129.303 129.303 124.548 4.755 RESID 61 (L): HA 3.846 3.846 4.230 -0.384 RESID 61 (L): CA 58.659 58.659 56.241 2.418 RESID 61 (L): CB 41.962 41.962 42.511 -0.549 RESID 62 (D): N 118.454 118.454 118.377 0.077 RESID 62 (D): HA 4.303 4.303 4.340 -0.037 RESID 62 (D): CA 57.114 57.114 56.487 0.627 RESID 62 (D): CB 40.178 40.178 41.450 -1.272 RESID 63 (E): N 115.083 115.083 114.276 0.807 RESID 63 (E): HA 4.231 4.231 4.312 -0.081 RESID 63 (E): CA 55.915 55.915 57.286 -1.371 RESID 63 (E): CB 31.398 31.398 29.982 1.416 RESID 64 (K): N 117.578 117.578 119.151 -1.573 RESID 65 (L): N 119.527 119.527 112.728 6.799 RESID 65 (L): HA 5.150 5.150 4.570 0.580 RESID 65 (L): CA 53.355 53.355 52.672 0.683 RESID 65 (L): CB 47.627 47.627 44.039 3.588 RESID 66 (I): N 123.527 123.527 121.054 2.473 RESID 66 (I): HA 5.003 5.003 4.390 0.613 RESID 66 (I): CA 58.348 58.348 61.489 -3.141 RESID 66 (I): CB 42.093 42.093 38.546 3.547 RESID 67 (K): N 125.168 125.168 128.586 -3.418 RESID 67 (K): HA 4.407 4.407 4.810 -0.403 RESID 67 (K): CA 55.282 55.282 54.064 1.218 RESID 67 (K): CB 36.248 36.248 36.460 -0.212 RESID 68 (L): N 123.218 123.218 122.315 0.903 RESID 68 (L): HA 4.798 4.798 4.383 0.415 RESID 68 (L): CA 54.830 54.830 53.203 1.627 RESID 68 (L): CB 40.826 40.826 41.608 -0.782 RESID 69 (Y): N 119.751 119.751 124.734 -4.983 RESID 69 (Y): HA 5.424 5.424 5.289 0.135 RESID 69 (Y): CA 57.166 57.166 56.771 0.395 RESID 69 (Y): CB 42.319 42.319 39.875 2.444 RESID 70 (D): N 120.335 120.335 123.610 -3.275 RESID 70 (D): HA 5.042 5.042 4.992 0.050 RESID 70 (D): CA 52.428 52.428 52.639 -0.211 RESID 70 (D): CB 42.210 42.210 43.407 -1.197 RESID 71 (K): N 117.975 117.975 119.601 -1.626 RESID 71 (K): HA 4.205 4.205 3.949 0.256 RESID 71 (K): CA 58.189 58.189 59.087 -0.898 RESID 71 (K): CB 32.224 32.224 32.074 0.150 RESID 72 (E): N 119.779 119.779 120.479 -0.700 RESID 72 (E): HA 4.276 4.276 4.601 -0.325 RESID 72 (E): CA 55.823 55.823 56.134 -0.311 RESID 72 (E): CB 29.639 29.639 30.335 -0.696 RESID 73 (E): N 112.572 112.572 117.761 -5.189 RESID 73 (E): HA 3.606 3.606 4.001 -0.395 RESID 73 (E): CA 58.091 58.091 57.697 0.394 RESID 73 (E): CB 26.900 26.900 28.076 -1.176 RESID 74 (H): N 118.561 118.561 119.209 -0.648 RESID 74 (H): HA 4.872 4.872 4.832 0.040 RESID 74 (H): CA 54.491 54.491 55.335 -0.844 RESID 74 (H): CB 28.650 28.650 29.755 -1.105 RESID 75 (C): N 126.459 126.459 125.548 0.911 RESID 75 (C): HA 4.050 4.050 4.565 -0.515 RESID 75 (C): CA 58.539 58.539 56.508 2.031 RESID 75 (C): CB 26.305 26.305 26.101 0.204 RESID 76 (T): N 123.868 123.868 117.237 6.631 RESID 76 (T): HA 4.115 4.115 4.312 -0.197 RESID 76 (T): CA 62.701 62.701 63.718 -1.017 RESID 76 (T): CB 68.451 68.451 69.817 -1.366 RESID 77 (E): N 120.185 120.185 118.559 1.626 RESID 77 (E): HA 4.175 4.175 4.708 -0.533 RESID 77 (E): CA 54.697 54.697 54.600 0.097 RESID 77 (E): CB 34.100 34.100 34.268 -0.168 RESID 78 (Q): N 118.401 118.401 117.042 1.359 RESID 78 (Q): HA 4.697 4.697 5.059 -0.362 RESID 78 (Q): CA 53.933 53.933 54.232 -0.299 RESID 78 (Q): CB 31.842 31.842 32.445 -0.603 RESID 79 (Y): N 116.069 116.069 118.277 -2.208 RESID 79 (Y): HA 4.850 4.850 4.894 -0.044 RESID 79 (Y): CA 55.999 55.999 56.509 -0.510 RESID 79 (Y): CB 41.813 41.813 41.529 0.284 RESID 80 (H): N 119.747 119.747 121.474 -1.727 RESID 80 (H): HA 5.173 5.173 4.597 0.576 RESID 80 (H): CA 55.121 55.121 57.037 -1.916 RESID 80 (H): CB 29.720 29.720 31.156 -1.436 RESID 81 (I): N 126.268 126.268 125.817 0.451 RESID 81 (I): HA 4.220 4.220 3.768 0.452 RESID 81 (I): CA 61.739 61.739 62.511 -0.772 RESID 81 (I): CB 38.354 38.354 38.065 0.289 RESID 82 (L): N 127.552 127.552 126.405 1.147 RESID 82 (L): HA 4.094 4.094 4.586 -0.492 RESID 82 (L): CA 55.392 55.392 55.209 0.183 RESID 82 (L): CB 43.115 43.115 43.149 -0.034 RESID 83 (K): N 115.809 115.809 118.318 -2.509 RESID 83 (K): HA 4.200 4.200 4.571 -0.371 RESID 83 (K): CA 55.693 55.693 55.457 0.236 RESID 83 (K): CB 36.922 36.922 37.020 -0.097 RESID 84 (L): N 129.953 129.953 122.850 7.103 RESID 84 (L): HA 4.834 4.834 5.093 -0.259 RESID 84 (L): CA 53.614 53.614 54.256 -0.642 RESID 84 (L): CB 43.767 43.767 45.562 -1.796 RESID 85 (T): N 119.648 119.648 114.893 4.755 RESID 85 (T): HA 4.897 4.897 5.368 -0.471 RESID 85 (T): CA 58.717 58.717 60.279 -1.562 RESID 85 (T): CB 72.356 72.356 71.349 1.008 RESID 86 (S): N 108.790 108.790 115.802 -7.012 RESID 86 (S): HA 4.165 4.165 4.401 -0.236 RESID 86 (S): CA 60.370 60.370 61.646 -1.276 RESID 86 (S): CB 63.258 63.258 63.034 0.224 RESID 87 (K): N 116.161 116.161 118.342 -2.181 RESID 87 (K): HA 4.514 4.514 4.394 0.120 RESID 87 (K): CA 56.479 56.479 55.774 0.705 RESID 87 (K): CB 36.364 36.364 33.614 2.750 RESID 88 (E): N 119.485 119.485 119.851 -0.366 RESID 88 (E): HA 5.463 5.463 4.770 0.693 RESID 88 (E): CA 55.595 55.595 56.200 -0.605 RESID 88 (E): CB 35.601 35.601 33.888 1.713 RESID 89 (M): N 122.595 122.595 125.521 -2.926 RESID 89 (M): HA 4.940 4.940 5.058 -0.118 RESID 89 (M): CA 53.785 53.785 53.955 -0.170 RESID 89 (M): CB 36.210 36.210 36.918 -0.708 RESID 90 (K): N 124.449 124.449 121.148 3.301 RESID 90 (K): HA 4.795 4.795 4.846 -0.051 RESID 90 (K): CA 55.353 55.353 55.481 -0.128 RESID 90 (K): CB 36.763 36.763 33.286 3.477 RESID 91 (W): N 125.457 125.457 126.715 -1.258 RESID 91 (W): HA 5.514 5.514 4.992 0.522 RESID 91 (W): CA 52.510 52.510 55.985 -3.475 RESID 91 (W): CB 34.752 34.752 29.558 5.194 RESID 92 (E): N 123.111 123.111 125.145 -2.034 RESID 92 (E): HA 4.875 4.875 4.205 0.670 RESID 92 (E): C 176.109 176.109 176.500 -0.391 RESID 92 (E): CA 53.610 53.610 56.724 -3.114 RESID 92 (E): CB 33.384 33.384 31.909 1.475 RESID 93 (N): N 126.757 126.757 123.497 3.260 RESID 93 (N): HA 4.403 4.403 4.426 -0.023 RESID 93 (N): CA 54.992 54.992 56.692 -1.700 RESID 93 (N): CB 37.603 37.603 38.541 -0.938 RESID 94 (A): N 130.509 130.509 119.401 11.108 RESID 94 (A): HA 4.205 4.205 4.160 0.045 RESID 94 (A): CA 52.062 52.062 54.280 -2.218 RESID 94 (A): CB 19.010 19.010 17.296 1.714 RESID 95 (S): N 114.601 114.601 115.004 -0.403 RESID 95 (S): HA 4.545 4.545 4.965 -0.420 RESID 95 (S): CA 54.544 54.544 55.459 -0.915 RESID 95 (S): CB 63.081 63.081 63.652 -0.571 RESID 96 (P): HA 4.304 4.304 4.218 0.086 RESID 96 (P): CA 64.589 64.589 64.391 0.197 RESID 96 (P): CB 32.258 32.258 31.852 0.406 RESID 97 (K): N 118.117 118.117 117.450 0.667 RESID 97 (K): HA 4.148 4.148 4.014 0.134 RESID 97 (K): CA 57.447 57.447 58.710 -1.263 RESID 97 (K): CB 31.991 31.991 31.390 0.601 RESID 98 (D): N 119.820 119.820 118.823 0.997 RESID 98 (D): HA 4.325 4.325 4.573 -0.248 RESID 98 (D): CA 54.598 54.598 54.234 0.364 RESID 98 (D): CB 40.782 40.782 41.631 -0.849 RESID 99 (G): N 107.593 107.593 107.764 -0.171 RESID 99 (G): CA 45.636 45.636 44.881 0.755 RESID 100 (N): N 119.859 119.859 118.354 1.505 RESID 100 (N): HA 4.720 4.720 5.023 -0.303 RESID 100 (N): C 175.832 175.832 173.622 2.210 RESID 100 (N): CA 53.853 53.853 51.861 1.992 RESID 100 (N): CB 38.772 38.772 41.545 -2.773 RESID 101 (S): N 117.380 117.380 114.111 3.269 RESID 101 (S): HA 4.533 4.533 4.935 -0.402 RESID 101 (S): C 175.075 175.075 173.342 1.733 RESID 101 (S): CA 57.658 57.658 57.456 0.202 RESID 101 (S): CB 64.927 64.927 66.709 -1.782 RESID 102 (D): N 123.193 123.193 122.399 0.794 RESID 102 (D): HA 4.606 4.606 5.537 -0.931 RESID 102 (D): C 177.297 177.297 175.985 1.312 RESID 102 (D): CA 55.558 55.558 52.847 2.711 RESID 102 (D): CB 40.668 40.668 42.229 -1.561 RESID 103 (K): N 117.188 117.188 123.916 -6.728 RESID 103 (K): HA 5.397 5.397 5.026 0.371 RESID 103 (K): CA 55.561 55.561 54.708 0.853 RESID 103 (K): CB 39.951 39.951 35.209 4.742 RESID 104 (R): N 122.088 122.088 118.585 3.503 RESID 104 (R): HA 4.808 4.808 4.706 0.102 RESID 104 (R): C 174.517 174.517 174.329 0.188 RESID 104 (R): CA 55.684 55.684 55.054 0.630 RESID 104 (R): CB 33.949 33.949 30.424 3.526 RESID 105 (L): N 126.226 126.226 125.585 0.641 RESID 105 (L): HA 5.489 5.489 4.452 1.037 RESID 105 (L): CA 55.142 55.142 56.099 -0.957 RESID 105 (L): CB 45.852 45.852 42.417 3.435 RESID 106 (E): N 120.408 120.408 124.562 -4.154 RESID 106 (E): HA 5.345 5.345 4.474 0.871 RESID 106 (E): CA 54.248 54.248 55.298 -1.050 RESID 106 (E): CB 34.552 34.552 29.931 4.621 RESID 107 (K): N 127.864 127.864 117.462 10.402 RESID 107 (K): HA 3.474 3.474 3.643 -0.169 RESID 107 (K): CA 56.904 56.904 57.242 -0.338 RESID 107 (K): CB 32.373 32.373 31.826 0.547 RESID 108 (Y): N 127.870 127.870 122.575 5.295 RESID 108 (Y): HA 4.441 4.441 4.595 -0.154 RESID 108 (Y): CA 57.519 57.519 57.503 0.016 RESID 108 (Y): CB 40.123 40.123 38.547 1.576 RESID 109 (N): N 123.534 123.534 127.678 -4.144 RESID 109 (N): HA 4.576 4.576 4.523 0.053 RESID 109 (N): CA 53.020 53.020 52.804 0.215 RESID 109 (N): CB 40.596 40.596 37.910 2.686 N HA C CA CB H RESID 3 (E): -0.357 -0.152 ----- 0.341 1.346 ----- RESID 4 (D): 0.163 -0.320 ----- 1.292 -0.071 ----- RESID 5 (D): 0.021 -0.104 ----- -0.550 -1.139 ----- RESID 6 (K): 1.500 -0.449 ----- 1.280 -1.412 ----- RESID 7 (V): -0.815 -0.087 ----- 0.187 1.153 ----- RESID 8 (E): 2.951 0.034 ----- -0.735 -1.365 ----- RESID 9 (I): -1.769 -0.108 ----- -1.812 -1.219 ----- RESID 10 (P): ----- -0.174 ----- 1.734 0.750 ----- RESID 11 (Q): -6.095 -0.060 -1.418 -1.221 -0.891 ----- RESID 12 (L): -3.343 -0.279 ----- 0.101 1.648 ----- RESID 13 (V): -4.537 -0.238 ----- 0.574 0.671 ----- RESID 14 (G): 8.405 ----- ----- -0.923 ----- ----- RESID 15 (K): 3.230 0.695 ----- 0.387 1.100 ----- RESID 16 (W): 2.622 0.109 ----- -0.501 1.730 ----- RESID 17 (I): -0.583 0.213 ----- -1.256 -0.759 ----- RESID 18 (V): 1.312 -0.380 ----- 3.234 0.077 ----- RESID 19 (K): 9.861 0.232 ----- -2.494 1.215 ----- RESID 20 (E): 0.100 -0.364 ----- 1.103 2.178 ----- RESID 21 (P): ----- 0.281 ----- -0.179 2.357 ----- RESID 22 (V): 0.998 0.064 ----- -0.632 0.957 ----- RESID 23 (L): 0.481 -0.051 ----- -0.827 0.147 ----- RESID 24 (Q): 0.045 -0.432 ----- 0.458 -0.615 ----- RESID 25 (D): -1.123 -0.225 ----- 0.058 -0.582 ----- RESID 26 (D): -3.084 0.193 ----- -0.099 0.793 ----- RESID 27 (F): 0.374 -0.388 ----- 0.819 -2.348 ----- RESID 28 (V): 0.574 0.138 ----- -0.528 0.574 ----- RESID 29 (T): 7.025 0.117 ----- 1.202 -0.952 ----- RESID 30 (C): 5.168 0.081 ----- 0.616 -0.219 ----- RESID 31 (Y): 4.304 0.204 ----- 0.318 3.068 ----- RESID 32 (T): -2.691 0.181 ----- 0.107 1.820 ----- RESID 33 (F): -3.307 0.325 ----- -0.568 1.146 ----- RESID 34 (N): 2.737 0.221 ----- 0.989 -0.085 ----- RESID 35 (A): 5.006 0.077 ----- -0.677 -0.723 ----- RESID 36 (D): 4.300 -0.365 ----- -1.106 -1.711 ----- RESID 37 (K): -11.992 -0.960 ----- 1.687 -5.252 ----- RESID 38 (T): 2.387 0.520 ----- 0.873 1.892 ----- RESID 39 (Y): -0.144 0.318 ----- 0.056 1.647 ----- RESID 40 (E): -0.451 -0.042 ----- -0.574 0.735 ----- RESID 41 (V): -0.223 0.190 ----- -0.503 -0.183 ----- RESID 42 (Y): 5.002 -0.168 ----- -0.274 2.356 ----- RESID 43 (T): 4.692 0.061 ----- 0.830 -0.572 ----- RESID 44 (G): -0.990 ----- ----- -0.706 ----- ----- RESID 45 (S): 0.951 0.329 ----- -1.991 0.775 ----- RESID 46 (P): ----- -0.145 ----- 1.051 0.338 ----- RESID 47 (L): -4.007 -0.232 ----- 0.787 -0.044 ----- RESID 48 (S): 0.157 0.155 ----- -1.334 1.654 ----- RESID 49 (N): 3.395 1.439 ----- -0.599 0.919 ----- RESID 50 (G): 2.141 ----- ----- -1.510 ----- ----- RESID 51 (V): 1.281 0.029 ----- 0.517 0.225 ----- RESID 52 (P): ----- -0.039 ----- 0.755 0.283 ----- RESID 53 (F): 1.290 -0.042 ----- 1.666 -0.796 ----- RESID 54 (R): 0.086 -0.189 ----- 0.469 -0.686 ----- RESID 55 (G): -1.256 ----- ----- 0.349 ----- ----- RESID 56 (T): -2.109 0.785 ----- -0.414 2.448 ----- RESID 57 (Y): -10.075 1.079 ----- -1.552 3.557 ----- RESID 58 (I): -1.272 0.115 ----- 0.349 1.108 ----- RESID 59 (I): 2.069 0.451 ----- -1.303 1.370 ----- RESID 60 (S): 7.101 0.114 ----- -1.394 -1.667 ----- RESID 61 (L): 4.755 -0.384 ----- 2.418 -0.549 ----- RESID 62 (D): 0.077 -0.037 ----- 0.627 -1.272 ----- RESID 63 (E): 0.807 -0.081 ----- -1.371 1.416 ----- RESID 64 (K): -1.573 ----- ----- ----- ----- ----- RESID 65 (L): 6.799 0.580 ----- 0.683 3.588 ----- RESID 66 (I): 2.473 0.613 ----- -3.141 3.547 ----- RESID 67 (K): -3.418 -0.403 ----- 1.218 -0.212 ----- RESID 68 (L): 0.903 0.415 ----- 1.627 -0.782 ----- RESID 69 (Y): -4.983 0.135 ----- 0.395 2.444 ----- RESID 70 (D): -3.275 0.050 ----- -0.211 -1.197 ----- RESID 71 (K): -1.626 0.256 ----- -0.898 0.150 ----- RESID 72 (E): -0.700 -0.325 ----- -0.311 -0.696 ----- RESID 73 (E): -5.189 -0.395 ----- 0.394 -1.176 ----- RESID 74 (H): -0.648 0.040 ----- -0.844 -1.105 ----- RESID 75 (C): 0.911 -0.515 ----- 2.031 0.204 ----- RESID 76 (T): 6.631 -0.197 ----- -1.017 -1.366 ----- RESID 77 (E): 1.626 -0.533 ----- 0.097 -0.168 ----- RESID 78 (Q): 1.359 -0.362 ----- -0.299 -0.603 ----- RESID 79 (Y): -2.208 -0.044 ----- -0.510 0.284 ----- RESID 80 (H): -1.727 0.576 ----- -1.916 -1.436 ----- RESID 81 (I): 0.451 0.452 ----- -0.772 0.289 ----- RESID 82 (L): 1.147 -0.492 ----- 0.183 -0.034 ----- RESID 83 (K): -2.509 -0.371 ----- 0.236 -0.097 ----- RESID 84 (L): 7.103 -0.259 ----- -0.642 -1.796 ----- RESID 85 (T): 4.755 -0.471 ----- -1.562 1.008 ----- RESID 86 (S): -7.012 -0.236 ----- -1.276 0.224 ----- RESID 87 (K): -2.181 0.120 ----- 0.705 2.750 ----- RESID 88 (E): -0.366 0.693 ----- -0.605 1.713 ----- RESID 89 (M): -2.926 -0.118 ----- -0.170 -0.708 ----- RESID 90 (K): 3.301 -0.051 ----- -0.128 3.477 ----- RESID 91 (W): -1.258 0.522 ----- -3.475 5.194 ----- RESID 92 (E): -2.034 0.670 -0.391 -3.114 1.475 ----- RESID 93 (N): 3.260 -0.023 ----- -1.700 -0.938 ----- RESID 94 (A): 11.108 0.045 ----- -2.218 1.714 ----- RESID 95 (S): -0.403 -0.420 ----- -0.915 -0.571 ----- RESID 96 (P): ----- 0.086 ----- 0.197 0.406 ----- RESID 97 (K): 0.667 0.134 ----- -1.263 0.601 ----- RESID 98 (D): 0.997 -0.248 ----- 0.364 -0.849 ----- RESID 99 (G): -0.171 ----- ----- 0.755 ----- ----- RESID 100 (N): 1.505 -0.303 2.210 1.992 -2.773 ----- RESID 101 (S): 3.269 -0.402 1.733 0.202 -1.782 ----- RESID 102 (D): 0.794 -0.931 1.312 2.711 -1.561 ----- RESID 103 (K): -6.728 0.371 ----- 0.853 4.742 ----- RESID 104 (R): 3.503 0.102 0.188 0.630 3.526 ----- RESID 105 (L): 0.641 1.037 ----- -0.957 3.435 ----- RESID 106 (E): -4.154 0.871 ----- -1.050 4.621 ----- RESID 107 (K): 10.402 -0.169 ----- -0.338 0.547 ----- RESID 108 (Y): 5.295 -0.154 ----- 0.016 1.576 ----- RESID 109 (N): -4.144 0.053 ----- 0.215 2.686 ----- DATA CS_STAT_INFO N RMS: 3.957 ppm Count: 102 Average Difference: -0.557 +/- 3.937 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 102 Average Difference: -0.029 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.403 ppm Count: 6 Average Difference: -0.606 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 107 Average Difference: 0.128 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 102 Average Difference: -0.479 +/- 1.732 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.710 -0.190 RESID 2 (D): CA 55.206 55.206 54.183 1.023 RESID 2 (D): CB 41.225 41.225 40.387 0.838 RESID 3 (E): N 119.869 119.869 120.574 -0.705 RESID 3 (E): HA 4.199 4.199 4.567 -0.368 RESID 3 (E): CA 57.029 57.029 56.056 0.973 RESID 3 (E): CB 29.820 29.820 29.082 0.737 RESID 4 (D): N 119.650 119.650 123.306 -3.656 RESID 4 (D): HA 4.440 4.440 4.794 -0.354 RESID 4 (D): CA 55.118 55.118 54.212 0.906 RESID 4 (D): CB 41.245 41.245 41.309 -0.063 RESID 5 (D): N 119.339 119.339 120.968 -1.629 RESID 5 (D): HA 4.630 4.630 4.774 -0.144 RESID 5 (D): CA 53.761 53.761 54.288 -0.527 RESID 5 (D): CB 40.866 40.866 42.421 -1.555 RESID 6 (K): N 121.265 121.265 118.005 3.260 RESID 6 (K): HA 4.217 4.217 4.015 0.202 RESID 6 (K): CA 56.109 56.109 56.923 -0.814 RESID 6 (K): CB 33.916 33.916 32.910 1.006 RESID 7 (V): N 122.743 122.743 118.689 4.054 RESID 7 (V): HA 4.051 4.051 5.183 -1.132 RESID 7 (V): CA 62.504 62.504 59.835 2.669 RESID 7 (V): CB 33.738 33.738 34.848 -1.110 RESID 8 (E): N 129.254 129.254 125.706 3.548 RESID 8 (E): HA 4.604 4.604 4.685 -0.081 RESID 8 (E): CA 54.083 54.083 55.170 -1.087 RESID 8 (E): CB 30.047 30.047 33.248 -3.201 RESID 9 (I): N 123.662 123.662 124.315 -0.653 RESID 9 (I): HA 3.819 3.819 4.093 -0.274 RESID 9 (I): CA 63.426 63.426 64.859 -1.433 RESID 9 (I): CB 34.840 34.840 36.395 -1.555 RESID 10 (P): HA 4.338 4.338 4.360 -0.022 RESID 10 (P): CA 65.786 65.786 65.051 0.735 RESID 10 (P): CB 31.859 31.859 31.211 0.648 RESID 11 (Q): N 112.602 112.602 117.553 -4.951 RESID 11 (Q): HA 4.222 4.222 4.186 0.036 RESID 11 (Q): C 176.461 176.461 178.529 -2.068 RESID 11 (Q): CA 55.805 55.805 59.007 -3.202 RESID 11 (Q): CB 27.861 27.861 28.126 -0.265 RESID 12 (L): N 119.555 119.555 120.493 -0.938 RESID 12 (L): HA 3.908 3.908 4.357 -0.449 RESID 12 (L): CA 58.115 58.115 57.988 0.127 RESID 12 (L): CB 43.303 43.303 41.588 1.715 RESID 13 (V): N 112.720 112.720 115.765 -3.045 RESID 13 (V): HA 3.752 3.752 4.303 -0.551 RESID 13 (V): CA 64.717 64.717 63.614 1.103 RESID 13 (V): CB 32.029 32.029 30.350 1.679 RESID 14 (G): N 116.042 116.042 108.884 7.158 RESID 14 (G): CA 43.751 43.751 44.702 -0.951 RESID 15 (K): N 120.788 120.788 118.278 2.510 RESID 15 (K): HA 5.185 5.185 4.875 0.310 RESID 15 (K): CA 55.797 55.797 55.804 -0.007 RESID 15 (K): CB 35.159 35.159 34.306 0.853 RESID 16 (W): N 123.983 123.983 120.212 3.771 RESID 16 (W): HA 4.915 4.915 4.862 0.053 RESID 16 (W): CA 55.800 55.800 56.878 -1.078 RESID 16 (W): CB 34.179 34.179 32.686 1.493 RESID 17 (I): N 122.229 122.229 123.971 -1.742 RESID 17 (I): HA 4.892 4.892 4.812 0.080 RESID 17 (I): CA 58.782 58.782 59.295 -0.513 RESID 17 (I): CB 40.584 40.584 40.739 -0.155 RESID 18 (V): N 126.326 126.326 127.474 -1.148 RESID 18 (V): HA 3.841 3.841 4.054 -0.213 RESID 18 (V): CA 64.643 64.643 63.407 1.236 RESID 18 (V): CB 31.568 31.568 31.487 0.081 RESID 19 (K): N 129.061 129.061 120.512 8.549 RESID 19 (K): HA 4.456 4.456 4.096 0.360 RESID 19 (K): CA 54.524 54.524 57.537 -3.013 RESID 19 (K): CB 33.173 33.173 31.926 1.247 RESID 20 (E): N 118.305 118.305 118.662 -0.357 RESID 20 (E): HA 4.390 4.390 4.648 -0.258 RESID 20 (E): CA 54.118 54.118 53.739 0.379 RESID 20 (E): CB 33.513 33.513 31.760 1.753 RESID 21 (P): HA 4.607 4.607 4.414 0.193 RESID 21 (P): CA 62.630 62.630 62.872 -0.242 RESID 21 (P): CB 34.790 34.790 32.344 2.446 RESID 22 (V): N 119.998 119.998 122.108 -2.110 RESID 22 (V): HA 4.017 4.017 3.990 0.027 RESID 22 (V): CA 62.374 62.374 61.634 0.740 RESID 22 (V): CB 32.937 32.937 32.838 0.099 RESID 23 (L): N 128.343 128.343 125.819 2.524 RESID 23 (L): HA 4.447 4.447 4.632 -0.185 RESID 23 (L): CA 54.190 54.190 54.728 -0.538 RESID 23 (L): CB 42.828 42.828 42.663 0.165 RESID 24 (Q): N 117.971 117.971 117.321 0.650 RESID 24 (Q): HA 4.260 4.260 4.585 -0.325 RESID 24 (Q): CA 55.598 55.598 54.945 0.653 RESID 24 (Q): CB 30.104 30.104 30.087 0.017 RESID 25 (D): N 117.501 117.501 119.364 -1.863 RESID 25 (D): HA 4.206 4.206 4.294 -0.088 RESID 25 (D): CA 55.769 55.769 55.411 0.358 RESID 25 (D): CB 39.962 39.962 40.365 -0.403 RESID 26 (D): N 112.782 112.782 112.227 0.555 RESID 26 (D): HA 4.335 4.335 4.277 0.058 RESID 26 (D): CA 55.159 55.159 55.253 -0.094 RESID 26 (D): CB 39.737 39.737 39.247 0.490 RESID 27 (F): N 118.623 118.623 122.731 -4.108 RESID 27 (F): HA 4.427 4.427 4.090 0.337 RESID 27 (F): CA 58.011 58.011 59.751 -1.740 RESID 27 (F): CB 40.533 40.533 38.484 2.049 RESID 28 (V): N 119.117 119.117 122.580 -3.463 RESID 28 (V): HA 4.500 4.500 3.726 0.774 RESID 28 (V): CA 60.900 60.900 62.725 -1.825 RESID 28 (V): CB 36.175 36.175 30.641 5.534 RESID 29 (T): N 124.304 124.304 117.530 6.774 RESID 29 (T): HA 5.212 5.212 4.446 0.766 RESID 29 (T): CA 62.051 62.051 62.508 -0.457 RESID 29 (T): CB 70.541 70.541 69.497 1.044 RESID 30 (C): N 123.969 123.969 121.615 2.354 RESID 30 (C): HA 5.581 5.581 4.986 0.595 RESID 30 (C): CA 56.066 56.066 58.384 -2.318 RESID 30 (C): CB 31.010 31.010 28.464 2.546 RESID 31 (Y): N 125.131 125.131 123.546 1.585 RESID 31 (Y): HA 5.165 5.165 4.690 0.475 RESID 31 (Y): CA 57.270 57.270 58.419 -1.149 RESID 31 (Y): CB 43.631 43.631 38.936 4.695 RESID 32 (T): N 118.682 118.682 120.803 -2.121 RESID 32 (T): HA 5.122 5.122 4.627 0.495 RESID 32 (T): CA 61.828 61.828 62.170 -0.343 RESID 32 (T): CB 70.848 70.848 68.788 2.060 RESID 33 (F): N 123.161 123.161 127.156 -3.995 RESID 33 (F): HA 4.844 4.844 4.410 0.434 RESID 33 (F): CA 57.983 57.983 57.574 0.409 RESID 33 (F): CB 40.905 40.905 39.991 0.914 RESID 34 (N): N 119.699 119.699 119.091 0.608 RESID 34 (N): HA 5.355 5.355 4.971 0.384 RESID 34 (N): CA 52.483 52.483 52.054 0.429 RESID 34 (N): CB 41.443 41.443 41.117 0.326 RESID 35 (A): N 128.044 128.044 121.702 6.342 RESID 35 (A): HA 4.167 4.167 4.115 0.052 RESID 35 (A): CA 54.814 54.814 55.207 -0.393 RESID 35 (A): CB 18.405 18.405 18.997 -0.592 RESID 36 (D): N 116.944 116.944 111.117 5.827 RESID 36 (D): HA 4.437 4.437 4.733 -0.296 RESID 36 (D): CA 53.395 53.395 54.130 -0.735 RESID 36 (D): CB 39.512 39.512 40.867 -1.355 RESID 37 (K): N 108.202 108.202 119.882 -11.680 RESID 37 (K): HA 3.264 3.264 4.394 -1.130 RESID 37 (K): CA 59.074 59.074 56.932 2.142 RESID 37 (K): CB 27.597 27.597 33.870 -6.273 RESID 38 (T): N 107.877 107.877 111.810 -3.933 RESID 38 (T): HA 5.403 5.403 4.989 0.414 RESID 38 (T): CA 61.011 61.011 60.669 0.342 RESID 38 (T): CB 72.829 72.829 70.958 1.871 RESID 39 (Y): N 117.837 117.837 123.500 -5.663 RESID 39 (Y): HA 5.714 5.714 4.916 0.798 RESID 39 (Y): CA 55.742 55.742 55.797 -0.055 RESID 39 (Y): CB 43.579 43.579 40.427 3.152 RESID 40 (E): N 118.677 118.677 119.352 -0.675 RESID 40 (E): HA 5.253 5.253 4.862 0.392 RESID 40 (E): CA 54.059 54.059 55.918 -1.859 RESID 40 (E): CB 34.955 34.955 33.674 1.281 RESID 41 (V): N 121.838 121.838 120.543 1.295 RESID 41 (V): HA 5.159 5.159 5.235 -0.076 RESID 41 (V): CA 59.540 59.540 60.037 -0.497 RESID 41 (V): CB 35.324 35.324 35.536 -0.212 RESID 42 (Y): N 126.740 126.740 119.801 6.939 RESID 42 (Y): HA 4.815 4.815 4.918 -0.103 RESID 42 (Y): CA 56.841 56.841 57.569 -0.728 RESID 42 (Y): CB 42.293 42.293 42.075 0.218 RESID 43 (T): N 122.111 122.111 121.328 0.783 RESID 43 (T): HA 5.126 5.126 4.227 0.899 RESID 43 (T): CA 60.915 60.915 61.079 -0.164 RESID 43 (T): CB 70.667 70.667 70.471 0.196 RESID 44 (G): N 112.123 112.123 116.311 -4.188 RESID 44 (G): CA 45.038 45.038 44.758 0.280 RESID 45 (S): N 118.181 118.181 115.441 2.740 RESID 45 (S): HA 4.736 4.736 4.273 0.463 RESID 45 (S): CA 55.721 55.721 58.130 -2.409 RESID 45 (S): CB 64.234 64.234 62.967 1.267 RESID 46 (P): HA 4.278 4.278 4.641 -0.363 RESID 46 (P): CA 64.903 64.903 63.947 0.956 RESID 46 (P): CB 32.100 32.100 31.962 0.138 RESID 47 (L): N 115.053 115.053 117.950 -2.897 RESID 47 (L): HA 4.276 4.276 4.372 -0.096 RESID 47 (L): CA 54.820 54.820 55.789 -0.969 RESID 47 (L): CB 42.497 42.497 43.111 -0.614 RESID 48 (S): N 114.930 114.930 112.731 2.199 RESID 48 (S): HA 4.418 4.418 4.524 -0.106 RESID 48 (S): CA 57.896 57.896 57.891 0.005 RESID 48 (S): CB 64.328 64.328 64.206 0.122 RESID 49 (N): N 121.801 121.801 120.203 1.598 RESID 49 (N): HA 4.683 4.683 4.083 0.600 RESID 49 (N): CA 53.247 53.247 54.176 -0.929 RESID 49 (N): CB 39.147 39.147 37.513 1.634 RESID 50 (G): N 108.685 108.685 106.003 2.682 RESID 50 (G): CA 45.049 45.049 46.319 -1.270 RESID 51 (V): N 121.162 121.162 122.488 -1.326 RESID 51 (V): HA 4.394 4.394 4.542 -0.148 RESID 51 (V): CA 59.658 59.658 58.419 1.240 RESID 51 (V): CB 33.484 33.484 32.934 0.550 RESID 52 (P): HA 4.661 4.661 4.862 -0.201 RESID 52 (P): CA 62.893 62.893 62.087 0.806 RESID 52 (P): CB 32.896 32.896 32.606 0.290 RESID 53 (F): N 123.537 123.537 121.044 2.493 RESID 53 (F): HA 4.578 4.578 4.686 -0.108 RESID 53 (F): CA 57.762 57.762 57.047 0.715 RESID 53 (F): CB 40.652 40.652 42.515 -1.863 RESID 54 (R): N 124.570 124.570 122.105 2.465 RESID 54 (R): HA 4.894 4.894 4.406 0.488 RESID 54 (R): CA 54.601 54.601 55.096 -0.494 RESID 54 (R): CB 33.401 33.401 32.504 0.897 RESID 55 (G): N 107.998 107.998 110.056 -2.058 RESID 55 (G): CA 45.542 45.542 45.207 0.335 RESID 56 (T): N 114.021 114.021 115.092 -1.071 RESID 56 (T): HA 5.777 5.777 5.171 0.606 RESID 56 (T): CA 60.409 60.409 60.515 -0.106 RESID 56 (T): CB 72.641 72.641 70.853 1.788 RESID 57 (Y): N 115.684 115.684 124.402 -8.718 RESID 57 (Y): HA 6.256 6.256 5.277 0.979 RESID 57 (Y): CA 55.645 55.645 56.068 -0.423 RESID 57 (Y): CB 43.352 43.352 40.013 3.339 RESID 58 (I): N 118.048 118.048 121.095 -3.047 RESID 58 (I): HA 4.355 4.355 4.239 0.116 RESID 58 (I): CA 60.009 60.009 60.150 -0.141 RESID 58 (I): CB 42.925 42.925 41.525 1.400 RESID 59 (I): N 124.887 124.887 123.334 1.553 RESID 59 (I): HA 5.004 5.004 4.672 0.332 RESID 59 (I): CA 58.275 58.275 59.814 -1.539 RESID 59 (I): CB 40.709 40.709 40.922 -0.213 RESID 60 (S): N 122.768 122.768 114.665 8.103 RESID 60 (S): HA 4.835 4.835 4.682 0.153 RESID 60 (S): CA 55.735 55.735 58.042 -2.307 RESID 60 (S): CB 63.250 63.250 64.892 -1.642 RESID 61 (L): N 129.303 129.303 122.694 6.609 RESID 61 (L): HA 3.846 3.846 4.600 -0.754 RESID 61 (L): CA 58.659 58.659 55.493 3.166 RESID 61 (L): CB 41.962 41.962 42.861 -0.899 RESID 62 (D): N 118.454 118.454 120.631 -2.177 RESID 62 (D): HA 4.303 4.303 4.425 -0.122 RESID 62 (D): CA 57.114 57.114 56.670 0.444 RESID 62 (D): CB 40.178 40.178 41.311 -1.133 RESID 63 (E): N 115.083 115.083 116.773 -1.690 RESID 63 (E): HA 4.231 4.231 4.394 -0.163 RESID 63 (E): CA 55.915 55.915 56.823 -0.908 RESID 63 (E): CB 31.398 31.398 30.535 0.864 RESID 64 (K): N 117.578 117.578 120.012 -2.434 RESID 65 (L): N 119.527 119.527 112.975 6.552 RESID 65 (L): HA 5.150 5.150 4.648 0.502 RESID 65 (L): CA 53.355 53.355 52.547 0.807 RESID 65 (L): CB 47.627 47.627 43.919 3.708 RESID 66 (I): N 123.527 123.527 121.123 2.404 RESID 66 (I): HA 5.003 5.003 4.345 0.658 RESID 66 (I): CA 58.348 58.348 61.064 -2.716 RESID 66 (I): CB 42.093 42.093 37.979 4.114 RESID 67 (K): N 125.168 125.168 129.630 -4.462 RESID 67 (K): HA 4.407 4.407 4.566 -0.160 RESID 67 (K): CA 55.282 55.282 54.461 0.821 RESID 67 (K): CB 36.248 36.248 35.949 0.299 RESID 68 (L): N 123.218 123.218 124.920 -1.702 RESID 68 (L): HA 4.798 4.798 4.431 0.367 RESID 68 (L): CA 54.830 54.830 53.596 1.234 RESID 68 (L): CB 40.826 40.826 41.435 -0.610 RESID 69 (Y): N 119.751 119.751 123.248 -3.497 RESID 69 (Y): HA 5.424 5.424 5.116 0.308 RESID 69 (Y): CA 57.166 57.166 57.154 0.012 RESID 69 (Y): CB 42.319 42.319 41.005 1.314 RESID 70 (D): N 120.335 120.335 119.684 0.651 RESID 70 (D): HA 5.042 5.042 4.972 0.070 RESID 70 (D): CA 52.428 52.428 52.194 0.234 RESID 70 (D): CB 42.210 42.210 42.556 -0.346 RESID 71 (K): N 117.975 117.975 120.012 -2.037 RESID 71 (K): HA 4.205 4.205 4.060 0.145 RESID 71 (K): CA 58.189 58.189 59.010 -0.821 RESID 71 (K): CB 32.224 32.224 31.997 0.227 RESID 72 (E): N 119.779 119.779 118.794 0.985 RESID 72 (E): HA 4.276 4.276 4.241 0.035 RESID 72 (E): CA 55.823 55.823 56.874 -1.051 RESID 72 (E): CB 29.639 29.639 29.460 0.179 RESID 73 (E): N 112.572 112.572 117.739 -5.167 RESID 73 (E): HA 3.606 3.606 4.153 -0.547 RESID 73 (E): CA 58.091 58.091 57.810 0.281 RESID 73 (E): CB 26.900 26.900 27.692 -0.792 RESID 74 (H): N 118.561 118.561 114.605 3.956 RESID 74 (H): HA 4.872 4.872 5.101 -0.229 RESID 74 (H): CA 54.491 54.491 53.841 0.650 RESID 74 (H): CB 28.650 28.650 31.814 -3.164 RESID 75 (C): N 126.459 126.459 119.808 6.651 RESID 75 (C): HA 4.050 4.050 4.523 -0.473 RESID 75 (C): CA 58.539 58.539 56.561 1.978 RESID 75 (C): CB 26.305 26.305 29.305 -3.000 RESID 76 (T): N 123.868 123.868 118.081 5.787 RESID 76 (T): HA 4.115 4.115 4.238 -0.123 RESID 76 (T): CA 62.701 62.701 63.746 -1.045 RESID 76 (T): CB 68.451 68.451 70.200 -1.749 RESID 77 (E): N 120.185 120.185 118.863 1.322 RESID 77 (E): HA 4.175 4.175 4.575 -0.400 RESID 77 (E): CA 54.697 54.697 55.090 -0.393 RESID 77 (E): CB 34.100 34.100 33.072 1.028 RESID 78 (Q): N 118.401 118.401 116.079 2.322 RESID 78 (Q): HA 4.697 4.697 4.570 0.127 RESID 78 (Q): CA 53.933 53.933 54.504 -0.571 RESID 78 (Q): CB 31.842 31.842 31.980 -0.139 RESID 79 (Y): N 116.069 116.069 114.380 1.689 RESID 79 (Y): HA 4.850 4.850 4.995 -0.145 RESID 79 (Y): CA 55.999 55.999 56.517 -0.518 RESID 79 (Y): CB 41.813 41.813 41.196 0.617 RESID 80 (H): N 119.747 119.747 119.133 0.614 RESID 80 (H): HA 5.173 5.173 4.535 0.638 RESID 80 (H): CA 55.121 55.121 56.413 -1.292 RESID 80 (H): CB 29.720 29.720 32.354 -2.634 RESID 81 (I): N 126.268 126.268 121.299 4.969 RESID 81 (I): HA 4.220 4.220 3.948 0.272 RESID 81 (I): CA 61.739 61.739 60.688 1.051 RESID 81 (I): CB 38.354 38.354 37.949 0.405 RESID 82 (L): N 127.552 127.552 128.444 -0.892 RESID 82 (L): HA 4.094 4.094 4.228 -0.134 RESID 82 (L): CA 55.392 55.392 57.590 -2.197 RESID 82 (L): CB 43.115 43.115 42.284 0.831 RESID 83 (K): N 115.809 115.809 113.174 2.635 RESID 83 (K): HA 4.200 4.200 4.673 -0.473 RESID 83 (K): CA 55.693 55.693 54.092 1.601 RESID 83 (K): CB 36.922 36.922 36.705 0.217 RESID 84 (L): N 129.953 129.953 122.188 7.765 RESID 84 (L): HA 4.834 4.834 4.827 0.007 RESID 84 (L): CA 53.614 53.614 54.514 -0.900 RESID 84 (L): CB 43.767 43.767 44.482 -0.715 RESID 85 (T): N 119.648 119.648 115.484 4.164 RESID 85 (T): HA 4.897 4.897 5.004 -0.107 RESID 85 (T): CA 58.717 58.717 60.049 -1.332 RESID 85 (T): CB 72.356 72.356 71.637 0.719 RESID 86 (S): N 108.790 108.790 115.318 -6.528 RESID 86 (S): HA 4.165 4.165 4.325 -0.160 RESID 86 (S): CA 60.370 60.370 61.882 -1.512 RESID 86 (S): CB 63.258 63.258 63.266 -0.008 RESID 87 (K): N 116.161 116.161 115.302 0.859 RESID 87 (K): HA 4.514 4.514 4.410 0.104 RESID 87 (K): CA 56.479 56.479 55.823 0.656 RESID 87 (K): CB 36.364 36.364 32.594 3.770 RESID 88 (E): N 119.485 119.485 119.199 0.286 RESID 88 (E): HA 5.463 5.463 5.052 0.411 RESID 88 (E): CA 55.595 55.595 56.080 -0.484 RESID 88 (E): CB 35.601 35.601 34.141 1.460 RESID 89 (M): N 122.595 122.595 124.775 -2.180 RESID 89 (M): HA 4.940 4.940 5.010 -0.070 RESID 89 (M): CA 53.785 53.785 54.174 -0.389 RESID 89 (M): CB 36.210 36.210 37.066 -0.856 RESID 90 (K): N 124.449 124.449 124.342 0.107 RESID 90 (K): HA 4.795 4.795 4.745 0.050 RESID 90 (K): CA 55.353 55.353 55.789 -0.436 RESID 90 (K): CB 36.763 36.763 33.657 3.107 RESID 91 (W): N 125.457 125.457 127.308 -1.851 RESID 91 (W): HA 5.514 5.514 5.238 0.276 RESID 91 (W): CA 52.510 52.510 55.884 -3.374 RESID 91 (W): CB 34.752 34.752 30.120 4.632 RESID 92 (E): N 123.111 123.111 126.273 -3.162 RESID 92 (E): HA 4.875 4.875 4.237 0.638 RESID 92 (E): C 176.109 176.109 177.435 -1.326 RESID 92 (E): CA 53.610 53.610 56.130 -2.520 RESID 92 (E): CB 33.384 33.384 31.830 1.554 RESID 93 (N): N 126.757 126.757 125.063 1.694 RESID 93 (N): HA 4.403 4.403 4.433 -0.030 RESID 93 (N): CA 54.992 54.992 56.703 -1.711 RESID 93 (N): CB 37.603 37.603 38.394 -0.791 RESID 94 (A): N 130.509 130.509 120.525 9.984 RESID 94 (A): HA 4.205 4.205 4.083 0.122 RESID 94 (A): CA 52.062 52.062 54.087 -2.025 RESID 94 (A): CB 19.010 19.010 17.050 1.960 RESID 95 (S): N 114.601 114.601 114.311 0.290 RESID 95 (S): HA 4.545 4.545 4.832 -0.287 RESID 95 (S): CA 54.544 54.544 54.524 0.020 RESID 95 (S): CB 63.081 63.081 63.929 -0.848 RESID 96 (P): HA 4.304 4.304 4.432 -0.128 RESID 96 (P): CA 64.589 64.589 64.308 0.281 RESID 96 (P): CB 32.258 32.258 32.086 0.172 RESID 97 (K): N 118.117 118.117 117.867 0.250 RESID 97 (K): HA 4.148 4.148 4.141 0.007 RESID 97 (K): CA 57.447 57.447 58.250 -0.803 RESID 97 (K): CB 31.991 31.991 31.671 0.320 RESID 98 (D): N 119.820 119.820 117.871 1.949 RESID 98 (D): HA 4.325 4.325 4.622 -0.297 RESID 98 (D): CA 54.598 54.598 54.823 -0.225 RESID 98 (D): CB 40.782 40.782 42.050 -1.268 RESID 99 (G): N 107.593 107.593 107.268 0.325 RESID 99 (G): CA 45.636 45.636 45.034 0.602 RESID 100 (N): N 119.859 119.859 119.164 0.695 RESID 100 (N): HA 4.720 4.720 5.628 -0.908 RESID 100 (N): C 175.832 175.832 174.857 0.975 RESID 100 (N): CA 53.853 53.853 51.992 1.861 RESID 100 (N): CB 38.772 38.772 41.444 -2.672 RESID 101 (S): N 117.380 117.380 113.269 4.111 RESID 101 (S): HA 4.533 4.533 4.815 -0.282 RESID 101 (S): C 175.075 175.075 173.101 1.974 RESID 101 (S): CA 57.658 57.658 57.147 0.511 RESID 101 (S): CB 64.927 64.927 65.994 -1.067 RESID 102 (D): N 123.193 123.193 120.253 2.940 RESID 102 (D): HA 4.606 4.606 4.935 -0.329 RESID 102 (D): C 177.297 177.297 176.314 0.983 RESID 102 (D): CA 55.558 55.558 53.290 2.268 RESID 102 (D): CB 40.668 40.668 40.884 -0.216 RESID 103 (K): N 117.188 117.188 119.666 -2.478 RESID 103 (K): HA 5.397 5.397 4.205 1.192 RESID 103 (K): CA 55.561 55.561 56.330 -0.769 RESID 103 (K): CB 39.951 39.951 33.332 6.619 RESID 104 (R): N 122.088 122.088 122.433 -0.345 RESID 104 (R): HA 4.808 4.808 4.755 0.053 RESID 104 (R): C 174.517 174.517 174.721 -0.204 RESID 104 (R): CA 55.684 55.684 54.390 1.294 RESID 104 (R): CB 33.949 33.949 31.341 2.608 RESID 105 (L): N 126.226 126.226 126.870 -0.644 RESID 105 (L): HA 5.489 5.489 4.512 0.977 RESID 105 (L): CA 55.142 55.142 56.016 -0.874 RESID 105 (L): CB 45.852 45.852 42.495 3.357 RESID 106 (E): N 120.408 120.408 124.135 -3.727 RESID 106 (E): HA 5.345 5.345 4.460 0.885 RESID 106 (E): CA 54.248 54.248 55.269 -1.020 RESID 106 (E): CB 34.552 34.552 29.843 4.709 RESID 107 (K): N 127.864 127.864 117.723 10.141 RESID 107 (K): HA 3.474 3.474 3.524 -0.050 RESID 107 (K): CA 56.904 56.904 57.626 -0.722 RESID 107 (K): CB 32.373 32.373 31.695 0.678 RESID 108 (Y): N 127.870 127.870 122.777 5.093 RESID 108 (Y): HA 4.441 4.441 4.554 -0.113 RESID 108 (Y): CA 57.519 57.519 57.867 -0.348 RESID 108 (Y): CB 40.123 40.123 37.917 2.206 RESID 109 (N): N 123.534 123.534 124.342 -0.808 RESID 109 (N): HA 4.576 4.576 4.535 0.041 RESID 109 (N): CA 53.020 53.020 53.420 -0.400 RESID 109 (N): CB 40.596 40.596 40.730 -0.133 N HA C CA CB H RESID 3 (E): -0.705 -0.368 ----- 0.973 0.737 ----- RESID 4 (D): -3.656 -0.354 ----- 0.906 -0.063 ----- RESID 5 (D): -1.629 -0.144 ----- -0.527 -1.555 ----- RESID 6 (K): 3.260 0.202 ----- -0.814 1.006 ----- RESID 7 (V): 4.054 -1.132 ----- 2.669 -1.110 ----- RESID 8 (E): 3.548 -0.081 ----- -1.087 -3.201 ----- RESID 9 (I): -0.653 -0.274 ----- -1.433 -1.555 ----- RESID 10 (P): ----- -0.022 ----- 0.735 0.648 ----- RESID 11 (Q): -4.951 0.036 -2.068 -3.202 -0.265 ----- RESID 12 (L): -0.938 -0.449 ----- 0.127 1.715 ----- RESID 13 (V): -3.045 -0.551 ----- 1.103 1.679 ----- RESID 14 (G): 7.158 ----- ----- -0.951 ----- ----- RESID 15 (K): 2.510 0.310 ----- -0.007 0.853 ----- RESID 16 (W): 3.771 0.053 ----- -1.078 1.493 ----- RESID 17 (I): -1.742 0.080 ----- -0.513 -0.155 ----- RESID 18 (V): -1.148 -0.213 ----- 1.236 0.081 ----- RESID 19 (K): 8.549 0.360 ----- -3.013 1.247 ----- RESID 20 (E): -0.357 -0.258 ----- 0.379 1.753 ----- RESID 21 (P): ----- 0.193 ----- -0.242 2.446 ----- RESID 22 (V): -2.110 0.027 ----- 0.740 0.099 ----- RESID 23 (L): 2.524 -0.185 ----- -0.538 0.165 ----- RESID 24 (Q): 0.650 -0.325 ----- 0.653 0.017 ----- RESID 25 (D): -1.863 -0.088 ----- 0.358 -0.403 ----- RESID 26 (D): 0.555 0.058 ----- -0.094 0.490 ----- RESID 27 (F): -4.108 0.337 ----- -1.740 2.049 ----- RESID 28 (V): -3.463 0.774 ----- -1.825 5.534 ----- RESID 29 (T): 6.774 0.766 ----- -0.457 1.044 ----- RESID 30 (C): 2.354 0.595 ----- -2.318 2.546 ----- RESID 31 (Y): 1.585 0.475 ----- -1.149 4.695 ----- RESID 32 (T): -2.121 0.495 ----- -0.343 2.060 ----- RESID 33 (F): -3.995 0.434 ----- 0.409 0.914 ----- RESID 34 (N): 0.608 0.384 ----- 0.429 0.326 ----- RESID 35 (A): 6.342 0.052 ----- -0.393 -0.592 ----- RESID 36 (D): 5.827 -0.296 ----- -0.735 -1.355 ----- RESID 37 (K): -11.680 -1.130 ----- 2.142 -6.273 ----- RESID 38 (T): -3.933 0.414 ----- 0.342 1.871 ----- RESID 39 (Y): -5.663 0.798 ----- -0.055 3.152 ----- RESID 40 (E): -0.675 0.392 ----- -1.859 1.281 ----- RESID 41 (V): 1.295 -0.076 ----- -0.497 -0.212 ----- RESID 42 (Y): 6.939 -0.103 ----- -0.728 0.218 ----- RESID 43 (T): 0.783 0.899 ----- -0.164 0.196 ----- RESID 44 (G): -4.188 ----- ----- 0.280 ----- ----- RESID 45 (S): 2.740 0.463 ----- -2.409 1.267 ----- RESID 46 (P): ----- -0.363 ----- 0.956 0.138 ----- RESID 47 (L): -2.897 -0.096 ----- -0.969 -0.614 ----- RESID 48 (S): 2.199 -0.106 ----- 0.005 0.122 ----- RESID 49 (N): 1.598 0.600 ----- -0.929 1.634 ----- RESID 50 (G): 2.682 ----- ----- -1.270 ----- ----- RESID 51 (V): -1.326 -0.148 ----- 1.240 0.550 ----- RESID 52 (P): ----- -0.201 ----- 0.806 0.290 ----- RESID 53 (F): 2.493 -0.108 ----- 0.715 -1.863 ----- RESID 54 (R): 2.465 0.488 ----- -0.494 0.897 ----- RESID 55 (G): -2.058 ----- ----- 0.335 ----- ----- RESID 56 (T): -1.071 0.606 ----- -0.106 1.788 ----- RESID 57 (Y): -8.718 0.979 ----- -0.423 3.339 ----- RESID 58 (I): -3.047 0.116 ----- -0.141 1.400 ----- RESID 59 (I): 1.553 0.332 ----- -1.539 -0.213 ----- RESID 60 (S): 8.103 0.153 ----- -2.307 -1.642 ----- RESID 61 (L): 6.609 -0.754 ----- 3.166 -0.899 ----- RESID 62 (D): -2.177 -0.122 ----- 0.444 -1.133 ----- RESID 63 (E): -1.690 -0.163 ----- -0.908 0.864 ----- RESID 64 (K): -2.434 ----- ----- ----- ----- ----- RESID 65 (L): 6.552 0.502 ----- 0.807 3.708 ----- RESID 66 (I): 2.404 0.658 ----- -2.716 4.114 ----- RESID 67 (K): -4.462 -0.160 ----- 0.821 0.299 ----- RESID 68 (L): -1.702 0.367 ----- 1.234 -0.610 ----- RESID 69 (Y): -3.497 0.308 ----- 0.012 1.314 ----- RESID 70 (D): 0.651 0.070 ----- 0.234 -0.346 ----- RESID 71 (K): -2.037 0.145 ----- -0.821 0.227 ----- RESID 72 (E): 0.985 0.035 ----- -1.051 0.179 ----- RESID 73 (E): -5.167 -0.547 ----- 0.281 -0.792 ----- RESID 74 (H): 3.956 -0.229 ----- 0.650 -3.164 ----- RESID 75 (C): 6.651 -0.473 ----- 1.978 -3.000 ----- RESID 76 (T): 5.787 -0.123 ----- -1.045 -1.749 ----- RESID 77 (E): 1.322 -0.400 ----- -0.393 1.028 ----- RESID 78 (Q): 2.322 0.127 ----- -0.571 -0.139 ----- RESID 79 (Y): 1.689 -0.145 ----- -0.518 0.617 ----- RESID 80 (H): 0.614 0.638 ----- -1.292 -2.634 ----- RESID 81 (I): 4.969 0.272 ----- 1.051 0.405 ----- RESID 82 (L): -0.892 -0.134 ----- -2.197 0.831 ----- RESID 83 (K): 2.635 -0.473 ----- 1.601 0.217 ----- RESID 84 (L): 7.765 0.007 ----- -0.900 -0.715 ----- RESID 85 (T): 4.164 -0.107 ----- -1.332 0.719 ----- RESID 86 (S): -6.528 -0.160 ----- -1.512 -0.008 ----- RESID 87 (K): 0.859 0.104 ----- 0.656 3.770 ----- RESID 88 (E): 0.286 0.411 ----- -0.484 1.460 ----- RESID 89 (M): -2.180 -0.070 ----- -0.389 -0.856 ----- RESID 90 (K): 0.107 0.050 ----- -0.436 3.107 ----- RESID 91 (W): -1.851 0.276 ----- -3.374 4.632 ----- RESID 92 (E): -3.162 0.638 -1.326 -2.520 1.554 ----- RESID 93 (N): 1.694 -0.030 ----- -1.711 -0.791 ----- RESID 94 (A): 9.984 0.122 ----- -2.025 1.960 ----- RESID 95 (S): 0.290 -0.287 ----- 0.020 -0.848 ----- RESID 96 (P): ----- -0.128 ----- 0.281 0.172 ----- RESID 97 (K): 0.250 0.007 ----- -0.803 0.320 ----- RESID 98 (D): 1.949 -0.297 ----- -0.225 -1.268 ----- RESID 99 (G): 0.325 ----- ----- 0.602 ----- ----- RESID 100 (N): 0.695 -0.908 0.975 1.861 -2.672 ----- RESID 101 (S): 4.111 -0.282 1.974 0.511 -1.067 ----- RESID 102 (D): 2.940 -0.329 0.983 2.268 -0.216 ----- RESID 103 (K): -2.478 1.192 ----- -0.769 6.619 ----- RESID 104 (R): -0.345 0.053 -0.204 1.294 2.608 ----- RESID 105 (L): -0.644 0.977 ----- -0.874 3.357 ----- RESID 106 (E): -3.727 0.885 ----- -1.020 4.709 ----- RESID 107 (K): 10.141 -0.050 ----- -0.722 0.678 ----- RESID 108 (Y): 5.093 -0.113 ----- -0.348 2.206 ----- RESID 109 (N): -0.808 0.041 ----- -0.400 -0.133 ----- DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 102 Average Difference: -0.620 +/- 3.957 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 102 Average Difference: -0.059 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.408 ppm Count: 6 Average Difference: -0.056 +/- 1.541 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 107 Average Difference: 0.275 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 2.024 ppm Count: 102 Average Difference: -0.590 +/- 1.946 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.613 -0.093 RESID 2 (D): CA 55.206 55.206 55.010 0.196 RESID 2 (D): CB 41.225 41.225 41.536 -0.312 RESID 3 (E): N 119.869 119.869 119.227 0.642 RESID 3 (E): HA 4.199 4.199 4.500 -0.301 RESID 3 (E): CA 57.029 57.029 56.081 0.948 RESID 3 (E): CB 29.820 29.820 29.642 0.178 RESID 4 (D): N 119.650 119.650 121.123 -1.473 RESID 4 (D): HA 4.440 4.440 4.699 -0.259 RESID 4 (D): CA 55.118 55.118 54.294 0.824 RESID 4 (D): CB 41.245 41.245 41.539 -0.294 RESID 5 (D): N 119.339 119.339 121.071 -1.732 RESID 5 (D): HA 4.630 4.630 4.714 -0.084 RESID 5 (D): CA 53.761 53.761 54.334 -0.573 RESID 5 (D): CB 40.866 40.866 40.737 0.129 RESID 6 (K): N 121.265 121.265 115.975 5.290 RESID 6 (K): HA 4.217 4.217 3.928 0.289 RESID 6 (K): CA 56.109 56.109 57.241 -1.132 RESID 6 (K): CB 33.916 33.916 32.169 1.748 RESID 7 (V): N 122.743 122.743 121.598 1.145 RESID 7 (V): HA 4.051 4.051 4.334 -0.283 RESID 7 (V): CA 62.504 62.504 61.802 0.702 RESID 7 (V): CB 33.738 33.738 31.187 2.551 RESID 8 (E): N 129.254 129.254 128.162 1.092 RESID 8 (E): HA 4.604 4.604 4.553 0.051 RESID 8 (E): CA 54.083 54.083 55.002 -0.919 RESID 8 (E): CB 30.047 30.047 31.842 -1.795 RESID 9 (I): N 123.662 123.662 122.737 0.925 RESID 9 (I): HA 3.819 3.819 4.109 -0.290 RESID 9 (I): CA 63.426 63.426 65.183 -1.757 RESID 9 (I): CB 34.840 34.840 36.175 -1.335 RESID 10 (P): HA 4.338 4.338 4.332 0.006 RESID 10 (P): CA 65.786 65.786 64.917 0.869 RESID 10 (P): CB 31.859 31.859 31.307 0.552 RESID 11 (Q): N 112.602 112.602 118.309 -5.707 RESID 11 (Q): HA 4.222 4.222 4.235 -0.013 RESID 11 (Q): C 176.461 176.461 178.132 -1.671 RESID 11 (Q): CA 55.805 55.805 58.288 -2.482 RESID 11 (Q): CB 27.861 27.861 28.126 -0.265 RESID 12 (L): N 119.555 119.555 121.078 -1.523 RESID 12 (L): HA 3.908 3.908 4.257 -0.349 RESID 12 (L): CA 58.115 58.115 57.672 0.443 RESID 12 (L): CB 43.303 43.303 41.843 1.460 RESID 13 (V): N 112.720 112.720 116.037 -3.317 RESID 13 (V): HA 3.752 3.752 3.897 -0.145 RESID 13 (V): CA 64.717 64.717 64.137 0.580 RESID 13 (V): CB 32.029 32.029 30.804 1.225 RESID 14 (G): N 116.042 116.042 107.006 9.036 RESID 14 (G): CA 43.751 43.751 44.076 -0.325 RESID 15 (K): N 120.788 120.788 119.656 1.132 RESID 15 (K): HA 5.185 5.185 4.505 0.680 RESID 15 (K): CA 55.797 55.797 55.470 0.327 RESID 15 (K): CB 35.159 35.159 34.568 0.591 RESID 16 (W): N 123.983 123.983 121.147 2.836 RESID 16 (W): HA 4.915 4.915 5.044 -0.129 RESID 16 (W): CA 55.800 55.800 56.518 -0.718 RESID 16 (W): CB 34.179 34.179 32.971 1.208 RESID 17 (I): N 122.229 122.229 122.138 0.091 RESID 17 (I): HA 4.892 4.892 4.807 0.085 RESID 17 (I): CA 58.782 58.782 59.221 -0.439 RESID 17 (I): CB 40.584 40.584 41.231 -0.647 RESID 18 (V): N 126.326 126.326 127.305 -0.979 RESID 18 (V): HA 3.841 3.841 3.895 -0.054 RESID 18 (V): CA 64.643 64.643 63.179 1.464 RESID 18 (V): CB 31.568 31.568 30.932 0.636 RESID 19 (K): N 129.061 129.061 121.641 7.420 RESID 19 (K): HA 4.456 4.456 4.164 0.292 RESID 19 (K): CA 54.524 54.524 56.498 -1.974 RESID 19 (K): CB 33.173 33.173 30.959 2.214 RESID 20 (E): N 118.305 118.305 119.973 -1.668 RESID 20 (E): HA 4.390 4.390 4.640 -0.250 RESID 20 (E): CA 54.118 54.118 54.259 -0.141 RESID 20 (E): CB 33.513 33.513 31.887 1.626 RESID 21 (P): HA 4.607 4.607 4.533 0.074 RESID 21 (P): CA 62.630 62.630 62.483 0.147 RESID 21 (P): CB 34.790 34.790 32.504 2.286 RESID 22 (V): N 119.998 119.998 119.616 0.382 RESID 22 (V): HA 4.017 4.017 3.868 0.149 RESID 22 (V): CA 62.374 62.374 63.241 -0.867 RESID 22 (V): CB 32.937 32.937 32.017 0.920 RESID 23 (L): N 128.343 128.343 126.971 1.372 RESID 23 (L): HA 4.447 4.447 4.357 0.090 RESID 23 (L): CA 54.190 54.190 54.883 -0.693 RESID 23 (L): CB 42.828 42.828 42.268 0.560 RESID 24 (Q): N 117.971 117.971 118.254 -0.283 RESID 24 (Q): HA 4.260 4.260 4.563 -0.303 RESID 24 (Q): CA 55.598 55.598 55.002 0.596 RESID 24 (Q): CB 30.104 30.104 30.139 -0.035 RESID 25 (D): N 117.501 117.501 119.145 -1.644 RESID 25 (D): HA 4.206 4.206 4.312 -0.106 RESID 25 (D): CA 55.769 55.769 56.749 -0.980 RESID 25 (D): CB 39.962 39.962 40.363 -0.401 RESID 26 (D): N 112.782 112.782 120.655 -7.873 RESID 26 (D): HA 4.335 4.335 4.690 -0.355 RESID 26 (D): CA 55.159 55.159 54.210 0.949 RESID 26 (D): CB 39.737 39.737 41.188 -1.451 RESID 27 (F): N 118.623 118.623 121.353 -2.730 RESID 27 (F): HA 4.427 4.427 4.530 -0.103 RESID 27 (F): CA 58.011 58.011 58.840 -0.829 RESID 27 (F): CB 40.533 40.533 39.215 1.318 RESID 28 (V): N 119.117 119.117 124.847 -5.730 RESID 28 (V): HA 4.500 4.500 4.251 0.249 RESID 28 (V): CA 60.900 60.900 61.821 -0.921 RESID 28 (V): CB 36.175 36.175 34.252 1.923 RESID 29 (T): N 124.304 124.304 119.136 5.168 RESID 29 (T): HA 5.212 5.212 4.433 0.779 RESID 29 (T): CA 62.051 62.051 61.694 0.357 RESID 29 (T): CB 70.541 70.541 71.415 -0.874 RESID 30 (C): N 123.969 123.969 122.025 1.944 RESID 30 (C): HA 5.581 5.581 5.345 0.236 RESID 30 (C): CA 56.066 56.066 56.197 -0.130 RESID 30 (C): CB 31.010 31.010 31.067 -0.057 RESID 31 (Y): N 125.131 125.131 121.711 3.420 RESID 31 (Y): HA 5.165 5.165 5.407 -0.242 RESID 31 (Y): CA 57.270 57.270 54.930 2.340 RESID 31 (Y): CB 43.631 43.631 39.207 4.424 RESID 32 (T): N 118.682 118.682 121.391 -2.709 RESID 32 (T): HA 5.122 5.122 4.834 0.288 RESID 32 (T): CA 61.828 61.828 61.659 0.169 RESID 32 (T): CB 70.848 70.848 69.158 1.690 RESID 33 (F): N 123.161 123.161 126.593 -3.432 RESID 33 (F): HA 4.844 4.844 4.467 0.377 RESID 33 (F): CA 57.983 57.983 59.556 -1.573 RESID 33 (F): CB 40.905 40.905 39.449 1.456 RESID 34 (N): N 119.699 119.699 117.767 1.932 RESID 34 (N): HA 5.355 5.355 5.090 0.265 RESID 34 (N): CA 52.483 52.483 51.520 0.963 RESID 34 (N): CB 41.443 41.443 41.352 0.091 RESID 35 (A): N 128.044 128.044 120.729 7.315 RESID 35 (A): HA 4.167 4.167 4.177 -0.010 RESID 35 (A): CA 54.814 54.814 54.850 -0.036 RESID 35 (A): CB 18.405 18.405 19.021 -0.616 RESID 36 (D): N 116.944 116.944 111.914 5.030 RESID 36 (D): HA 4.437 4.437 4.669 -0.232 RESID 36 (D): CA 53.395 53.395 54.593 -1.198 RESID 36 (D): CB 39.512 39.512 40.831 -1.319 RESID 37 (K): N 108.202 108.202 121.569 -13.367 RESID 37 (K): HA 3.264 3.264 4.233 -0.969 RESID 37 (K): CA 59.074 59.074 58.150 0.924 RESID 37 (K): CB 27.597 27.597 32.707 -5.110 RESID 38 (T): N 107.877 107.877 106.770 1.107 RESID 38 (T): HA 5.403 5.403 4.709 0.694 RESID 38 (T): CA 61.011 61.011 60.378 0.633 RESID 38 (T): CB 72.829 72.829 70.013 2.816 RESID 39 (Y): N 117.837 117.837 117.352 0.485 RESID 39 (Y): HA 5.714 5.714 5.326 0.388 RESID 39 (Y): CA 55.742 55.742 55.122 0.620 RESID 39 (Y): CB 43.579 43.579 41.276 2.303 RESID 40 (E): N 118.677 118.677 119.101 -0.424 RESID 40 (E): HA 5.253 5.253 4.779 0.474 RESID 40 (E): CA 54.059 54.059 54.269 -0.210 RESID 40 (E): CB 34.955 34.955 33.749 1.206 RESID 41 (V): N 121.838 121.838 120.651 1.187 RESID 41 (V): HA 5.159 5.159 5.614 -0.455 RESID 41 (V): CA 59.540 59.540 59.435 0.105 RESID 41 (V): CB 35.324 35.324 35.518 -0.194 RESID 42 (Y): N 126.740 126.740 120.544 6.196 RESID 42 (Y): HA 4.815 4.815 4.990 -0.175 RESID 42 (Y): CA 56.841 56.841 57.223 -0.382 RESID 42 (Y): CB 42.293 42.293 39.806 2.487 RESID 43 (T): N 122.111 122.111 112.223 9.888 RESID 43 (T): HA 5.126 5.126 4.532 0.594 RESID 43 (T): CA 60.915 60.915 61.171 -0.256 RESID 43 (T): CB 70.667 70.667 71.817 -1.150 RESID 44 (G): N 112.123 112.123 112.505 -0.382 RESID 44 (G): CA 45.038 45.038 45.729 -0.691 RESID 45 (S): N 118.181 118.181 119.431 -1.250 RESID 45 (S): HA 4.736 4.736 4.548 0.188 RESID 45 (S): CA 55.721 55.721 56.784 -1.063 RESID 45 (S): CB 64.234 64.234 63.361 0.873 RESID 46 (P): HA 4.278 4.278 4.568 -0.290 RESID 46 (P): CA 64.903 64.903 63.902 1.001 RESID 46 (P): CB 32.100 32.100 32.278 -0.178 RESID 47 (L): N 115.053 115.053 116.331 -1.278 RESID 47 (L): HA 4.276 4.276 4.489 -0.213 RESID 47 (L): CA 54.820 54.820 55.127 -0.307 RESID 47 (L): CB 42.497 42.497 43.756 -1.259 RESID 48 (S): N 114.930 114.930 112.928 2.002 RESID 48 (S): HA 4.418 4.418 4.649 -0.231 RESID 48 (S): CA 57.896 57.896 57.715 0.181 RESID 48 (S): CB 64.328 64.328 65.030 -0.702 RESID 49 (N): N 121.801 121.801 121.422 0.379 RESID 49 (N): HA 4.683 4.683 3.992 0.691 RESID 49 (N): CA 53.247 53.247 53.071 0.177 RESID 49 (N): CB 39.147 39.147 36.455 2.692 RESID 50 (G): N 108.685 108.685 109.078 -0.393 RESID 50 (G): CA 45.049 45.049 46.009 -0.960 RESID 51 (V): N 121.162 121.162 121.655 -0.493 RESID 51 (V): HA 4.394 4.394 4.434 -0.040 RESID 51 (V): CA 59.658 59.658 58.474 1.184 RESID 51 (V): CB 33.484 33.484 33.415 0.069 RESID 52 (P): HA 4.661 4.661 4.542 0.119 RESID 52 (P): CA 62.893 62.893 62.261 0.632 RESID 52 (P): CB 32.896 32.896 32.494 0.402 RESID 53 (F): N 123.537 123.537 120.746 2.791 RESID 53 (F): HA 4.578 4.578 4.351 0.227 RESID 53 (F): CA 57.762 57.762 59.451 -1.689 RESID 53 (F): CB 40.652 40.652 40.272 0.380 RESID 54 (R): N 124.570 124.570 120.175 4.395 RESID 54 (R): HA 4.894 4.894 5.195 -0.301 RESID 54 (R): CA 54.601 54.601 53.705 0.897 RESID 54 (R): CB 33.401 33.401 32.832 0.569 RESID 55 (G): N 107.998 107.998 109.112 -1.114 RESID 55 (G): CA 45.542 45.542 45.384 0.158 RESID 56 (T): N 114.021 114.021 115.242 -1.221 RESID 56 (T): HA 5.777 5.777 5.101 0.676 RESID 56 (T): CA 60.409 60.409 60.872 -0.463 RESID 56 (T): CB 72.641 72.641 71.734 0.907 RESID 57 (Y): N 115.684 115.684 124.278 -8.594 RESID 57 (Y): HA 6.256 6.256 5.145 1.111 RESID 57 (Y): CA 55.645 55.645 56.916 -1.270 RESID 57 (Y): CB 43.352 43.352 40.532 2.821 RESID 58 (I): N 118.048 118.048 120.280 -2.232 RESID 58 (I): HA 4.355 4.355 4.337 0.018 RESID 58 (I): CA 60.009 60.009 60.434 -0.425 RESID 58 (I): CB 42.925 42.925 42.449 0.476 RESID 59 (I): N 124.887 124.887 124.736 0.151 RESID 59 (I): HA 5.004 5.004 4.773 0.231 RESID 59 (I): CA 58.275 58.275 59.641 -1.366 RESID 59 (I): CB 40.709 40.709 40.618 0.091 RESID 60 (S): N 122.768 122.768 121.838 0.930 RESID 60 (S): HA 4.835 4.835 4.454 0.381 RESID 60 (S): CA 55.735 55.735 59.053 -3.318 RESID 60 (S): CB 63.250 63.250 64.184 -0.934 RESID 61 (L): N 129.303 129.303 126.780 2.523 RESID 61 (L): HA 3.846 3.846 4.041 -0.195 RESID 61 (L): CA 58.659 58.659 58.606 0.053 RESID 61 (L): CB 41.962 41.962 41.145 0.817 RESID 62 (D): N 118.454 118.454 119.787 -1.333 RESID 62 (D): HA 4.303 4.303 4.473 -0.170 RESID 62 (D): CA 57.114 57.114 56.981 0.133 RESID 62 (D): CB 40.178 40.178 40.255 -0.077 RESID 63 (E): N 115.083 115.083 117.047 -1.964 RESID 63 (E): HA 4.231 4.231 4.100 0.131 RESID 63 (E): CA 55.915 55.915 57.386 -1.472 RESID 63 (E): CB 31.398 31.398 29.383 2.015 RESID 64 (K): N 117.578 117.578 114.775 2.803 RESID 65 (L): N 119.527 119.527 121.220 -1.693 RESID 65 (L): HA 5.150 5.150 3.916 1.234 RESID 65 (L): CA 53.355 53.355 55.614 -2.259 RESID 65 (L): CB 47.627 47.627 42.116 5.511 RESID 66 (I): N 123.527 123.527 127.291 -3.764 RESID 66 (I): HA 5.003 5.003 5.155 -0.152 RESID 66 (I): CA 58.348 58.348 59.237 -0.889 RESID 66 (I): CB 42.093 42.093 40.824 1.269 RESID 67 (K): N 125.168 125.168 128.010 -2.842 RESID 67 (K): HA 4.407 4.407 5.178 -0.771 RESID 67 (K): CA 55.282 55.282 53.977 1.305 RESID 67 (K): CB 36.248 36.248 35.399 0.849 RESID 68 (L): N 123.218 123.218 120.076 3.142 RESID 68 (L): HA 4.798 4.798 4.520 0.278 RESID 68 (L): CA 54.830 54.830 53.609 1.221 RESID 68 (L): CB 40.826 40.826 42.353 -1.527 RESID 69 (Y): N 119.751 119.751 121.797 -2.046 RESID 69 (Y): HA 5.424 5.424 4.770 0.654 RESID 69 (Y): CA 57.166 57.166 57.963 -0.797 RESID 69 (Y): CB 42.319 42.319 42.009 0.310 RESID 70 (D): N 120.335 120.335 120.900 -0.565 RESID 70 (D): HA 5.042 5.042 5.356 -0.314 RESID 70 (D): CA 52.428 52.428 52.480 -0.051 RESID 70 (D): CB 42.210 42.210 44.051 -1.841 RESID 71 (K): N 117.975 117.975 121.056 -3.081 RESID 71 (K): HA 4.205 4.205 4.049 0.156 RESID 71 (K): CA 58.189 58.189 59.693 -1.504 RESID 71 (K): CB 32.224 32.224 32.163 0.061 RESID 72 (E): N 119.779 119.779 116.952 2.827 RESID 72 (E): HA 4.276 4.276 4.287 -0.011 RESID 72 (E): CA 55.823 55.823 55.675 0.149 RESID 72 (E): CB 29.639 29.639 28.944 0.695 RESID 73 (E): N 112.572 112.572 115.675 -3.103 RESID 73 (E): HA 3.606 3.606 4.251 -0.645 RESID 73 (E): CA 58.091 58.091 57.402 0.689 RESID 73 (E): CB 26.900 26.900 28.015 -1.115 RESID 74 (H): N 118.561 118.561 111.150 7.411 RESID 74 (H): HA 4.872 4.872 4.798 0.074 RESID 74 (H): CA 54.491 54.491 54.735 -0.244 RESID 74 (H): CB 28.650 28.650 30.133 -1.483 RESID 75 (C): N 126.459 126.459 117.886 8.573 RESID 75 (C): HA 4.050 4.050 3.732 0.318 RESID 75 (C): CA 58.539 58.539 59.644 -1.105 RESID 75 (C): CB 26.305 26.305 28.269 -1.964 RESID 76 (T): N 123.868 123.868 117.992 5.876 RESID 76 (T): HA 4.115 4.115 4.367 -0.252 RESID 76 (T): CA 62.701 62.701 62.061 0.640 RESID 76 (T): CB 68.451 68.451 69.953 -1.502 RESID 77 (E): N 120.185 120.185 119.325 0.860 RESID 77 (E): HA 4.175 4.175 4.697 -0.522 RESID 77 (E): CA 54.697 54.697 55.215 -0.518 RESID 77 (E): CB 34.100 34.100 33.768 0.332 RESID 78 (Q): N 118.401 118.401 119.010 -0.609 RESID 78 (Q): HA 4.697 4.697 5.255 -0.558 RESID 78 (Q): CA 53.933 53.933 54.334 -0.401 RESID 78 (Q): CB 31.842 31.842 32.163 -0.321 RESID 79 (Y): N 116.069 116.069 123.512 -7.443 RESID 79 (Y): HA 4.850 4.850 5.130 -0.280 RESID 79 (Y): CA 55.999 55.999 56.120 -0.121 RESID 79 (Y): CB 41.813 41.813 41.537 0.276 RESID 80 (H): N 119.747 119.747 120.084 -0.337 RESID 80 (H): HA 5.173 5.173 3.825 1.348 RESID 80 (H): CA 55.121 55.121 57.689 -2.568 RESID 80 (H): CB 29.720 29.720 30.321 -0.601 RESID 81 (I): N 126.268 126.268 117.754 8.514 RESID 81 (I): HA 4.220 4.220 4.047 0.173 RESID 81 (I): CA 61.739 61.739 60.626 1.113 RESID 81 (I): CB 38.354 38.354 39.694 -1.340 RESID 82 (L): N 127.552 127.552 128.356 -0.804 RESID 82 (L): HA 4.094 4.094 4.540 -0.446 RESID 82 (L): CA 55.392 55.392 56.578 -1.186 RESID 82 (L): CB 43.115 43.115 42.899 0.216 RESID 83 (K): N 115.809 115.809 116.690 -0.881 RESID 83 (K): HA 4.200 4.200 4.652 -0.452 RESID 83 (K): CA 55.693 55.693 55.320 0.373 RESID 83 (K): CB 36.922 36.922 37.069 -0.147 RESID 84 (L): N 129.953 129.953 123.683 6.270 RESID 84 (L): HA 4.834 4.834 5.123 -0.289 RESID 84 (L): CA 53.614 53.614 54.450 -0.836 RESID 84 (L): CB 43.767 43.767 45.657 -1.890 RESID 85 (T): N 119.648 119.648 114.188 5.460 RESID 85 (T): HA 4.897 4.897 4.892 0.005 RESID 85 (T): CA 58.717 58.717 60.309 -1.592 RESID 85 (T): CB 72.356 72.356 70.997 1.359 RESID 86 (S): N 108.790 108.790 114.370 -5.580 RESID 86 (S): HA 4.165 4.165 4.332 -0.167 RESID 86 (S): CA 60.370 60.370 60.666 -0.296 RESID 86 (S): CB 63.258 63.258 63.117 0.141 RESID 87 (K): N 116.161 116.161 114.092 2.069 RESID 87 (K): HA 4.514 4.514 4.402 0.112 RESID 87 (K): CA 56.479 56.479 56.206 0.273 RESID 87 (K): CB 36.364 36.364 34.412 1.952 RESID 88 (E): N 119.485 119.485 120.222 -0.737 RESID 88 (E): HA 5.463 5.463 4.817 0.646 RESID 88 (E): CA 55.595 55.595 56.452 -0.857 RESID 88 (E): CB 35.601 35.601 33.797 1.804 RESID 89 (M): N 122.595 122.595 125.846 -3.251 RESID 89 (M): HA 4.940 4.940 5.162 -0.222 RESID 89 (M): CA 53.785 53.785 54.744 -0.959 RESID 89 (M): CB 36.210 36.210 37.482 -1.272 RESID 90 (K): N 124.449 124.449 124.782 -0.333 RESID 90 (K): HA 4.795 4.795 4.842 -0.047 RESID 90 (K): CA 55.353 55.353 55.718 -0.365 RESID 90 (K): CB 36.763 36.763 33.925 2.838 RESID 91 (W): N 125.457 125.457 125.591 -0.134 RESID 91 (W): HA 5.514 5.514 3.559 1.955 RESID 91 (W): CA 52.510 52.510 55.807 -3.297 RESID 91 (W): CB 34.752 34.752 29.686 5.066 RESID 92 (E): N 123.111 123.111 126.061 -2.950 RESID 92 (E): HA 4.875 4.875 3.945 0.930 RESID 92 (E): C 176.109 176.109 176.253 -0.144 RESID 92 (E): CA 53.610 53.610 57.402 -3.792 RESID 92 (E): CB 33.384 33.384 31.074 2.310 RESID 93 (N): N 126.757 126.757 116.708 10.049 RESID 93 (N): HA 4.403 4.403 4.689 -0.286 RESID 93 (N): CA 54.992 54.992 55.519 -0.527 RESID 93 (N): CB 37.603 37.603 39.131 -1.528 RESID 94 (A): N 130.509 130.509 121.654 8.855 RESID 94 (A): HA 4.205 4.205 4.017 0.188 RESID 94 (A): CA 52.062 52.062 54.096 -2.034 RESID 94 (A): CB 19.010 19.010 17.311 1.699 RESID 95 (S): N 114.601 114.601 113.508 1.093 RESID 95 (S): HA 4.545 4.545 4.877 -0.332 RESID 95 (S): CA 54.544 54.544 54.617 -0.073 RESID 95 (S): CB 63.081 63.081 64.006 -0.925 RESID 96 (P): HA 4.304 4.304 4.418 -0.114 RESID 96 (P): CA 64.589 64.589 64.360 0.229 RESID 96 (P): CB 32.258 32.258 31.995 0.263 RESID 97 (K): N 118.117 118.117 117.413 0.704 RESID 97 (K): HA 4.148 4.148 4.218 -0.070 RESID 97 (K): CA 57.447 57.447 57.835 -0.388 RESID 97 (K): CB 31.991 31.991 31.946 0.045 RESID 98 (D): N 119.820 119.820 118.715 1.105 RESID 98 (D): HA 4.325 4.325 4.596 -0.271 RESID 98 (D): CA 54.598 54.598 54.804 -0.206 RESID 98 (D): CB 40.782 40.782 42.259 -1.477 RESID 99 (G): N 107.593 107.593 108.051 -0.458 RESID 99 (G): CA 45.636 45.636 44.925 0.711 RESID 100 (N): N 119.859 119.859 121.370 -1.511 RESID 100 (N): HA 4.720 4.720 5.037 -0.317 RESID 100 (N): C 175.832 175.832 174.102 1.730 RESID 100 (N): CA 53.853 53.853 51.959 1.895 RESID 100 (N): CB 38.772 38.772 42.325 -3.553 RESID 101 (S): N 117.380 117.380 114.523 2.857 RESID 101 (S): HA 4.533 4.533 4.797 -0.264 RESID 101 (S): C 175.075 175.075 173.757 1.318 RESID 101 (S): CA 57.658 57.658 56.901 0.757 RESID 101 (S): CB 64.927 64.927 64.943 -0.016 RESID 102 (D): N 123.193 123.193 117.182 6.011 RESID 102 (D): HA 4.606 4.606 5.062 -0.456 RESID 102 (D): C 177.297 177.297 175.631 1.666 RESID 102 (D): CA 55.558 55.558 52.798 2.760 RESID 102 (D): CB 40.668 40.668 41.208 -0.540 RESID 103 (K): N 117.188 117.188 119.754 -2.566 RESID 103 (K): HA 5.397 5.397 4.915 0.482 RESID 103 (K): CA 55.561 55.561 54.642 0.919 RESID 103 (K): CB 39.951 39.951 34.835 5.116 RESID 104 (R): N 122.088 122.088 117.279 4.809 RESID 104 (R): HA 4.808 4.808 4.864 -0.056 RESID 104 (R): C 174.517 174.517 175.149 -0.632 RESID 104 (R): CA 55.684 55.684 54.736 0.948 RESID 104 (R): CB 33.949 33.949 33.782 0.167 RESID 105 (L): N 126.226 126.226 122.566 3.660 RESID 105 (L): HA 5.489 5.489 4.971 0.518 RESID 105 (L): CA 55.142 55.142 53.648 1.494 RESID 105 (L): CB 45.852 45.852 42.705 3.147 RESID 106 (E): N 120.408 120.408 124.868 -4.460 RESID 106 (E): HA 5.345 5.345 4.583 0.762 RESID 106 (E): CA 54.248 54.248 55.078 -0.829 RESID 106 (E): CB 34.552 34.552 29.472 5.080 RESID 107 (K): N 127.864 127.864 117.869 9.995 RESID 107 (K): HA 3.474 3.474 3.439 0.035 RESID 107 (K): CA 56.904 56.904 57.678 -0.774 RESID 107 (K): CB 32.373 32.373 31.651 0.722 RESID 108 (Y): N 127.870 127.870 120.884 6.986 RESID 108 (Y): HA 4.441 4.441 4.647 -0.206 RESID 108 (Y): CA 57.519 57.519 55.897 1.622 RESID 108 (Y): CB 40.123 40.123 38.061 2.062 RESID 109 (N): N 123.534 123.534 126.707 -3.173 RESID 109 (N): HA 4.576 4.576 4.474 0.102 RESID 109 (N): CA 53.020 53.020 53.458 -0.438 RESID 109 (N): CB 40.596 40.596 37.561 3.035 N HA C CA CB H RESID 3 (E): 0.642 -0.301 ----- 0.948 0.178 ----- RESID 4 (D): -1.473 -0.259 ----- 0.824 -0.294 ----- RESID 5 (D): -1.732 -0.084 ----- -0.573 0.129 ----- RESID 6 (K): 5.290 0.289 ----- -1.132 1.748 ----- RESID 7 (V): 1.145 -0.283 ----- 0.702 2.551 ----- RESID 8 (E): 1.092 0.051 ----- -0.919 -1.795 ----- RESID 9 (I): 0.925 -0.290 ----- -1.757 -1.335 ----- RESID 10 (P): ----- 0.006 ----- 0.869 0.552 ----- RESID 11 (Q): -5.707 -0.013 -1.671 -2.482 -0.265 ----- RESID 12 (L): -1.523 -0.349 ----- 0.443 1.460 ----- RESID 13 (V): -3.317 -0.145 ----- 0.580 1.225 ----- RESID 14 (G): 9.036 ----- ----- -0.325 ----- ----- RESID 15 (K): 1.132 0.680 ----- 0.327 0.591 ----- RESID 16 (W): 2.836 -0.129 ----- -0.718 1.208 ----- RESID 17 (I): 0.091 0.085 ----- -0.439 -0.647 ----- RESID 18 (V): -0.979 -0.054 ----- 1.464 0.636 ----- RESID 19 (K): 7.420 0.292 ----- -1.974 2.214 ----- RESID 20 (E): -1.668 -0.250 ----- -0.141 1.626 ----- RESID 21 (P): ----- 0.074 ----- 0.147 2.286 ----- RESID 22 (V): 0.382 0.149 ----- -0.867 0.920 ----- RESID 23 (L): 1.372 0.090 ----- -0.693 0.560 ----- RESID 24 (Q): -0.283 -0.303 ----- 0.596 -0.035 ----- RESID 25 (D): -1.644 -0.106 ----- -0.980 -0.401 ----- RESID 26 (D): -7.873 -0.355 ----- 0.949 -1.451 ----- RESID 27 (F): -2.730 -0.103 ----- -0.829 1.318 ----- RESID 28 (V): -5.730 0.249 ----- -0.921 1.923 ----- RESID 29 (T): 5.168 0.779 ----- 0.357 -0.874 ----- RESID 30 (C): 1.944 0.236 ----- -0.130 -0.057 ----- RESID 31 (Y): 3.420 -0.242 ----- 2.340 4.424 ----- RESID 32 (T): -2.709 0.288 ----- 0.169 1.690 ----- RESID 33 (F): -3.432 0.377 ----- -1.573 1.456 ----- RESID 34 (N): 1.932 0.265 ----- 0.963 0.091 ----- RESID 35 (A): 7.315 -0.010 ----- -0.036 -0.616 ----- RESID 36 (D): 5.030 -0.232 ----- -1.198 -1.319 ----- RESID 37 (K): -13.367 -0.969 ----- 0.924 -5.110 ----- RESID 38 (T): 1.107 0.694 ----- 0.633 2.816 ----- RESID 39 (Y): 0.485 0.388 ----- 0.620 2.303 ----- RESID 40 (E): -0.424 0.474 ----- -0.210 1.206 ----- RESID 41 (V): 1.187 -0.455 ----- 0.105 -0.194 ----- RESID 42 (Y): 6.196 -0.175 ----- -0.382 2.487 ----- RESID 43 (T): 9.888 0.594 ----- -0.256 -1.150 ----- RESID 44 (G): -0.382 ----- ----- -0.691 ----- ----- RESID 45 (S): -1.250 0.188 ----- -1.063 0.873 ----- RESID 46 (P): ----- -0.290 ----- 1.001 -0.178 ----- RESID 47 (L): -1.278 -0.213 ----- -0.307 -1.259 ----- RESID 48 (S): 2.002 -0.231 ----- 0.181 -0.702 ----- RESID 49 (N): 0.379 0.691 ----- 0.177 2.692 ----- RESID 50 (G): -0.393 ----- ----- -0.960 ----- ----- RESID 51 (V): -0.493 -0.040 ----- 1.184 0.069 ----- RESID 52 (P): ----- 0.119 ----- 0.632 0.402 ----- RESID 53 (F): 2.791 0.227 ----- -1.689 0.380 ----- RESID 54 (R): 4.395 -0.301 ----- 0.897 0.569 ----- RESID 55 (G): -1.114 ----- ----- 0.158 ----- ----- RESID 56 (T): -1.221 0.676 ----- -0.463 0.907 ----- RESID 57 (Y): -8.594 1.111 ----- -1.270 2.821 ----- RESID 58 (I): -2.232 0.018 ----- -0.425 0.476 ----- RESID 59 (I): 0.151 0.231 ----- -1.366 0.091 ----- RESID 60 (S): 0.930 0.381 ----- -3.318 -0.934 ----- RESID 61 (L): 2.523 -0.195 ----- 0.053 0.817 ----- RESID 62 (D): -1.333 -0.170 ----- 0.133 -0.077 ----- RESID 63 (E): -1.964 0.131 ----- -1.472 2.015 ----- RESID 64 (K): 2.803 ----- ----- ----- ----- ----- RESID 65 (L): -1.693 1.234 ----- -2.259 5.511 ----- RESID 66 (I): -3.764 -0.152 ----- -0.889 1.269 ----- RESID 67 (K): -2.842 -0.771 ----- 1.305 0.849 ----- RESID 68 (L): 3.142 0.278 ----- 1.221 -1.527 ----- RESID 69 (Y): -2.046 0.654 ----- -0.797 0.310 ----- RESID 70 (D): -0.565 -0.314 ----- -0.051 -1.841 ----- RESID 71 (K): -3.081 0.156 ----- -1.504 0.061 ----- RESID 72 (E): 2.827 -0.011 ----- 0.149 0.695 ----- RESID 73 (E): -3.103 -0.645 ----- 0.689 -1.115 ----- RESID 74 (H): 7.411 0.074 ----- -0.244 -1.483 ----- RESID 75 (C): 8.573 0.318 ----- -1.105 -1.964 ----- RESID 76 (T): 5.876 -0.252 ----- 0.640 -1.502 ----- RESID 77 (E): 0.860 -0.522 ----- -0.518 0.332 ----- RESID 78 (Q): -0.609 -0.558 ----- -0.401 -0.321 ----- RESID 79 (Y): -7.443 -0.280 ----- -0.121 0.276 ----- RESID 80 (H): -0.337 1.348 ----- -2.568 -0.601 ----- RESID 81 (I): 8.514 0.173 ----- 1.113 -1.340 ----- RESID 82 (L): -0.804 -0.446 ----- -1.186 0.216 ----- RESID 83 (K): -0.881 -0.452 ----- 0.373 -0.147 ----- RESID 84 (L): 6.270 -0.289 ----- -0.836 -1.890 ----- RESID 85 (T): 5.460 0.005 ----- -1.592 1.359 ----- RESID 86 (S): -5.580 -0.167 ----- -0.296 0.141 ----- RESID 87 (K): 2.069 0.112 ----- 0.273 1.952 ----- RESID 88 (E): -0.737 0.646 ----- -0.857 1.804 ----- RESID 89 (M): -3.251 -0.222 ----- -0.959 -1.272 ----- RESID 90 (K): -0.333 -0.047 ----- -0.365 2.838 ----- RESID 91 (W): -0.134 1.955 ----- -3.297 5.066 ----- RESID 92 (E): -2.950 0.930 -0.144 -3.792 2.310 ----- RESID 93 (N): 10.049 -0.286 ----- -0.527 -1.528 ----- RESID 94 (A): 8.855 0.188 ----- -2.034 1.699 ----- RESID 95 (S): 1.093 -0.332 ----- -0.073 -0.925 ----- RESID 96 (P): ----- -0.114 ----- 0.229 0.263 ----- RESID 97 (K): 0.704 -0.070 ----- -0.388 0.045 ----- RESID 98 (D): 1.105 -0.271 ----- -0.206 -1.477 ----- RESID 99 (G): -0.458 ----- ----- 0.711 ----- ----- RESID 100 (N): -1.511 -0.317 1.730 1.895 -3.553 ----- RESID 101 (S): 2.857 -0.264 1.318 0.757 -0.016 ----- RESID 102 (D): 6.011 -0.456 1.666 2.760 -0.540 ----- RESID 103 (K): -2.566 0.482 ----- 0.919 5.116 ----- RESID 104 (R): 4.809 -0.056 -0.632 0.948 0.167 ----- RESID 105 (L): 3.660 0.518 ----- 1.494 3.147 ----- RESID 106 (E): -4.460 0.762 ----- -0.829 5.080 ----- RESID 107 (K): 9.995 0.035 ----- -0.774 0.722 ----- RESID 108 (Y): 6.986 -0.206 ----- 1.622 2.062 ----- RESID 109 (N): -3.173 0.102 ----- -0.438 3.035 ----- DATA CS_STAT_INFO N RMS: 4.286 ppm Count: 102 Average Difference: -0.696 +/- 4.251 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 102 Average Difference: -0.056 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 6 Average Difference: -0.378 +/- 1.404 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 107 Average Difference: 0.232 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.841 ppm Count: 102 Average Difference: -0.529 +/- 1.772 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.710 -0.190 RESID 2 (D): CA 55.206 55.206 54.052 1.154 RESID 2 (D): CB 41.225 41.225 42.410 -1.185 RESID 3 (E): N 119.869 119.869 121.534 -1.665 RESID 3 (E): HA 4.199 4.199 4.115 0.084 RESID 3 (E): CA 57.029 57.029 57.063 -0.034 RESID 3 (E): CB 29.820 29.820 28.889 0.931 RESID 4 (D): N 119.650 119.650 116.935 2.715 RESID 4 (D): HA 4.440 4.440 4.570 -0.130 RESID 4 (D): CA 55.118 55.118 53.968 1.150 RESID 4 (D): CB 41.245 41.245 41.468 -0.223 RESID 5 (D): N 119.339 119.339 119.321 0.018 RESID 5 (D): HA 4.630 4.630 4.858 -0.228 RESID 5 (D): CA 53.761 53.761 53.506 0.255 RESID 5 (D): CB 40.866 40.866 41.955 -1.089 RESID 6 (K): N 121.265 121.265 118.481 2.784 RESID 6 (K): HA 4.217 4.217 4.534 -0.317 RESID 6 (K): CA 56.109 56.109 54.927 1.182 RESID 6 (K): CB 33.916 33.916 35.365 -1.449 RESID 7 (V): N 122.743 122.743 123.054 -0.311 RESID 7 (V): HA 4.051 4.051 4.009 0.042 RESID 7 (V): CA 62.504 62.504 63.169 -0.665 RESID 7 (V): CB 33.738 33.738 31.401 2.337 RESID 8 (E): N 129.254 129.254 127.760 1.494 RESID 8 (E): HA 4.604 4.604 4.502 0.102 RESID 8 (E): CA 54.083 54.083 55.948 -1.865 RESID 8 (E): CB 30.047 30.047 30.849 -0.802 RESID 9 (I): N 123.662 123.662 122.874 0.788 RESID 9 (I): HA 3.819 3.819 4.229 -0.410 RESID 9 (I): CA 63.426 63.426 64.441 -1.015 RESID 9 (I): CB 34.840 34.840 36.491 -1.651 RESID 10 (P): HA 4.338 4.338 4.335 0.003 RESID 10 (P): CA 65.786 65.786 64.929 0.857 RESID 10 (P): CB 31.859 31.859 31.326 0.533 RESID 11 (Q): N 112.602 112.602 118.565 -5.963 RESID 11 (Q): HA 4.222 4.222 4.208 0.014 RESID 11 (Q): C 176.461 176.461 178.160 -1.699 RESID 11 (Q): CA 55.805 55.805 58.265 -2.460 RESID 11 (Q): CB 27.861 27.861 27.939 -0.078 RESID 12 (L): N 119.555 119.555 121.668 -2.113 RESID 12 (L): HA 3.908 3.908 4.050 -0.142 RESID 12 (L): CA 58.115 58.115 57.719 0.396 RESID 12 (L): CB 43.303 43.303 41.897 1.406 RESID 13 (V): N 112.720 112.720 116.023 -3.303 RESID 13 (V): HA 3.752 3.752 4.200 -0.448 RESID 13 (V): CA 64.717 64.717 63.950 0.767 RESID 13 (V): CB 32.029 32.029 30.610 1.419 RESID 14 (G): N 116.042 116.042 108.441 7.601 RESID 14 (G): CA 43.751 43.751 44.624 -0.873 RESID 15 (K): N 120.788 120.788 119.185 1.603 RESID 15 (K): HA 5.185 5.185 4.822 0.363 RESID 15 (K): CA 55.797 55.797 56.508 -0.711 RESID 15 (K): CB 35.159 35.159 33.913 1.246 RESID 16 (W): N 123.983 123.983 121.830 2.153 RESID 16 (W): HA 4.915 4.915 4.872 0.043 RESID 16 (W): CA 55.800 55.800 56.529 -0.729 RESID 16 (W): CB 34.179 34.179 32.578 1.601 RESID 17 (I): N 122.229 122.229 124.382 -2.153 RESID 17 (I): HA 4.892 4.892 4.490 0.402 RESID 17 (I): CA 58.782 58.782 59.884 -1.102 RESID 17 (I): CB 40.584 40.584 40.204 0.380 RESID 18 (V): N 126.326 126.326 127.565 -1.239 RESID 18 (V): HA 3.841 3.841 3.835 0.006 RESID 18 (V): CA 64.643 64.643 63.191 1.452 RESID 18 (V): CB 31.568 31.568 30.211 1.357 RESID 19 (K): N 129.061 129.061 121.929 7.132 RESID 19 (K): HA 4.456 4.456 4.165 0.291 RESID 19 (K): CA 54.524 54.524 56.346 -1.821 RESID 19 (K): CB 33.173 33.173 30.646 2.527 RESID 20 (E): N 118.305 118.305 120.754 -2.449 RESID 20 (E): HA 4.390 4.390 4.630 -0.240 RESID 20 (E): CA 54.118 54.118 54.118 0.000 RESID 20 (E): CB 33.513 33.513 32.480 1.033 RESID 21 (P): HA 4.607 4.607 4.447 0.160 RESID 21 (P): CA 62.630 62.630 62.671 -0.041 RESID 21 (P): CB 34.790 34.790 32.499 2.291 RESID 22 (V): N 119.998 119.998 118.957 1.041 RESID 22 (V): HA 4.017 4.017 3.909 0.108 RESID 22 (V): CA 62.374 62.374 63.442 -1.068 RESID 22 (V): CB 32.937 32.937 31.906 1.031 RESID 23 (L): N 128.343 128.343 123.949 4.394 RESID 23 (L): HA 4.447 4.447 4.470 -0.023 RESID 23 (L): CA 54.190 54.190 54.594 -0.404 RESID 23 (L): CB 42.828 42.828 42.424 0.404 RESID 24 (Q): N 117.971 117.971 116.800 1.171 RESID 24 (Q): HA 4.260 4.260 4.461 -0.201 RESID 24 (Q): CA 55.598 55.598 55.102 0.496 RESID 24 (Q): CB 30.104 30.104 30.462 -0.358 RESID 25 (D): N 117.501 117.501 118.477 -0.976 RESID 25 (D): HA 4.206 4.206 4.366 -0.160 RESID 25 (D): CA 55.769 55.769 55.568 0.201 RESID 25 (D): CB 39.962 39.962 40.439 -0.477 RESID 26 (D): N 112.782 112.782 114.492 -1.710 RESID 26 (D): HA 4.335 4.335 4.276 0.059 RESID 26 (D): CA 55.159 55.159 55.214 -0.055 RESID 26 (D): CB 39.737 39.737 40.461 -0.724 RESID 27 (F): N 118.623 118.623 120.026 -1.403 RESID 27 (F): HA 4.427 4.427 4.292 0.135 RESID 27 (F): CA 58.011 58.011 59.642 -1.631 RESID 27 (F): CB 40.533 40.533 38.994 1.539 RESID 28 (V): N 119.117 119.117 120.255 -1.138 RESID 28 (V): HA 4.500 4.500 4.537 -0.037 RESID 28 (V): CA 60.900 60.900 60.692 0.208 RESID 28 (V): CB 36.175 36.175 33.513 2.662 RESID 29 (T): N 124.304 124.304 116.364 7.940 RESID 29 (T): HA 5.212 5.212 5.622 -0.410 RESID 29 (T): CA 62.051 62.051 61.632 0.419 RESID 29 (T): CB 70.541 70.541 71.406 -0.865 RESID 30 (C): N 123.969 123.969 120.753 3.216 RESID 30 (C): HA 5.581 5.581 5.477 0.104 RESID 30 (C): CA 56.066 56.066 56.568 -0.502 RESID 30 (C): CB 31.010 31.010 30.938 0.072 RESID 31 (Y): N 125.131 125.131 123.303 1.828 RESID 31 (Y): HA 5.165 5.165 5.086 0.079 RESID 31 (Y): CA 57.270 57.270 55.011 2.259 RESID 31 (Y): CB 43.631 43.631 41.401 2.230 RESID 32 (T): N 118.682 118.682 116.898 1.784 RESID 32 (T): HA 5.122 5.122 5.235 -0.113 RESID 32 (T): CA 61.828 61.828 61.389 0.439 RESID 32 (T): CB 70.848 70.848 71.865 -1.018 RESID 33 (F): N 123.161 123.161 122.656 0.505 RESID 33 (F): HA 4.844 4.844 4.980 -0.136 RESID 33 (F): CA 57.983 57.983 56.571 1.412 RESID 33 (F): CB 40.905 40.905 40.866 0.039 RESID 34 (N): N 119.699 119.699 122.336 -2.637 RESID 34 (N): HA 5.355 5.355 4.770 0.585 RESID 34 (N): CA 52.483 52.483 53.565 -1.082 RESID 34 (N): CB 41.443 41.443 39.665 1.778 RESID 35 (A): N 128.044 128.044 123.857 4.187 RESID 35 (A): HA 4.167 4.167 4.331 -0.164 RESID 35 (A): CA 54.814 54.814 53.739 1.075 RESID 35 (A): CB 18.405 18.405 17.698 0.707 RESID 36 (D): N 116.944 116.944 118.714 -1.770 RESID 36 (D): HA 4.437 4.437 4.764 -0.327 RESID 36 (D): CA 53.395 53.395 54.902 -1.507 RESID 36 (D): CB 39.512 39.512 42.780 -3.268 RESID 37 (K): N 108.202 108.202 114.190 -5.988 RESID 37 (K): HA 3.264 3.264 4.111 -0.847 RESID 37 (K): CA 59.074 59.074 57.392 1.682 RESID 37 (K): CB 27.597 27.597 32.750 -5.153 RESID 38 (T): N 107.877 107.877 113.750 -5.873 RESID 38 (T): HA 5.403 5.403 4.998 0.405 RESID 38 (T): CA 61.011 61.011 61.792 -0.781 RESID 38 (T): CB 72.829 72.829 70.470 2.359 RESID 39 (Y): N 117.837 117.837 116.930 0.907 RESID 39 (Y): HA 5.714 5.714 4.993 0.721 RESID 39 (Y): CA 55.742 55.742 55.574 0.168 RESID 39 (Y): CB 43.579 43.579 41.078 2.501 RESID 40 (E): N 118.677 118.677 119.631 -0.954 RESID 40 (E): HA 5.253 5.253 5.142 0.111 RESID 40 (E): CA 54.059 54.059 55.985 -1.926 RESID 40 (E): CB 34.955 34.955 33.236 1.719 RESID 41 (V): N 121.838 121.838 119.059 2.779 RESID 41 (V): HA 5.159 5.159 5.455 -0.296 RESID 41 (V): CA 59.540 59.540 59.379 0.161 RESID 41 (V): CB 35.324 35.324 35.619 -0.295 RESID 42 (Y): N 126.740 126.740 122.278 4.462 RESID 42 (Y): HA 4.815 4.815 5.057 -0.242 RESID 42 (Y): CA 56.841 56.841 57.835 -0.994 RESID 42 (Y): CB 42.293 42.293 41.389 0.904 RESID 43 (T): N 122.111 122.111 123.301 -1.190 RESID 43 (T): HA 5.126 5.126 5.262 -0.136 RESID 43 (T): CA 60.915 60.915 61.417 -0.502 RESID 43 (T): CB 70.667 70.667 70.808 -0.141 RESID 44 (G): N 112.123 112.123 112.678 -0.555 RESID 44 (G): CA 45.038 45.038 44.917 0.120 RESID 45 (S): N 118.181 118.181 118.848 -0.667 RESID 45 (S): HA 4.736 4.736 4.915 -0.179 RESID 45 (S): CA 55.721 55.721 54.634 1.087 RESID 45 (S): CB 64.234 64.234 63.442 0.792 RESID 46 (P): HA 4.278 4.278 4.319 -0.041 RESID 46 (P): CA 64.903 64.903 64.560 0.343 RESID 46 (P): CB 32.100 32.100 32.398 -0.298 RESID 47 (L): N 115.053 115.053 117.408 -2.355 RESID 47 (L): HA 4.276 4.276 4.506 -0.230 RESID 47 (L): CA 54.820 54.820 54.852 -0.032 RESID 47 (L): CB 42.497 42.497 42.897 -0.400 RESID 48 (S): N 114.930 114.930 113.599 1.331 RESID 48 (S): HA 4.418 4.418 4.911 -0.493 RESID 48 (S): CA 57.896 57.896 57.666 0.230 RESID 48 (S): CB 64.328 64.328 65.008 -0.680 RESID 49 (N): N 121.801 121.801 121.701 0.100 RESID 49 (N): HA 4.683 4.683 5.121 -0.438 RESID 49 (N): CA 53.247 53.247 54.122 -0.875 RESID 49 (N): CB 39.147 39.147 40.432 -1.285 RESID 50 (G): N 108.685 108.685 108.782 -0.097 RESID 50 (G): CA 45.049 45.049 45.761 -0.712 RESID 51 (V): N 121.162 121.162 120.951 0.211 RESID 51 (V): HA 4.394 4.394 4.466 -0.072 RESID 51 (V): CA 59.658 59.658 59.057 0.601 RESID 51 (V): CB 33.484 33.484 33.332 0.152 RESID 52 (P): HA 4.661 4.661 4.825 -0.164 RESID 52 (P): CA 62.893 62.893 62.190 0.703 RESID 52 (P): CB 32.896 32.896 31.968 0.928 RESID 53 (F): N 123.537 123.537 127.291 -3.754 RESID 53 (F): HA 4.578 4.578 4.222 0.356 RESID 53 (F): CA 57.762 57.762 58.346 -0.584 RESID 53 (F): CB 40.652 40.652 40.424 0.228 RESID 54 (R): N 124.570 124.570 127.120 -2.550 RESID 54 (R): HA 4.894 4.894 4.482 0.412 RESID 54 (R): CA 54.601 54.601 54.357 0.244 RESID 54 (R): CB 33.401 33.401 31.332 2.069 RESID 55 (G): N 107.998 107.998 109.013 -1.015 RESID 55 (G): CA 45.542 45.542 43.133 2.409 RESID 56 (T): N 114.021 114.021 113.967 0.054 RESID 56 (T): HA 5.777 5.777 5.239 0.538 RESID 56 (T): CA 60.409 60.409 60.518 -0.109 RESID 56 (T): CB 72.641 72.641 70.684 1.957 RESID 57 (Y): N 115.684 115.684 125.521 -9.837 RESID 57 (Y): HA 6.256 6.256 5.523 0.733 RESID 57 (Y): CA 55.645 55.645 56.029 -0.383 RESID 57 (Y): CB 43.352 43.352 40.557 2.795 RESID 58 (I): N 118.048 118.048 124.055 -6.007 RESID 58 (I): HA 4.355 4.355 4.359 -0.004 RESID 58 (I): CA 60.009 60.009 60.632 -0.623 RESID 58 (I): CB 42.925 42.925 42.063 0.862 RESID 59 (I): N 124.887 124.887 125.404 -0.517 RESID 59 (I): HA 5.004 5.004 4.931 0.073 RESID 59 (I): CA 58.275 58.275 58.620 -0.345 RESID 59 (I): CB 40.709 40.709 38.334 2.376 RESID 60 (S): N 122.768 122.768 122.638 0.130 RESID 60 (S): HA 4.835 4.835 4.652 0.183 RESID 60 (S): CA 55.735 55.735 57.915 -2.180 RESID 60 (S): CB 63.250 63.250 64.400 -1.150 RESID 61 (L): N 129.303 129.303 122.674 6.629 RESID 61 (L): HA 3.846 3.846 4.224 -0.378 RESID 61 (L): CA 58.659 58.659 57.300 1.359 RESID 61 (L): CB 41.962 41.962 42.000 -0.038 RESID 62 (D): N 118.454 118.454 117.735 0.719 RESID 62 (D): HA 4.303 4.303 4.708 -0.405 RESID 62 (D): CA 57.114 57.114 54.721 2.393 RESID 62 (D): CB 40.178 40.178 40.922 -0.744 RESID 63 (E): N 115.083 115.083 122.173 -7.090 RESID 63 (E): HA 4.231 4.231 4.242 -0.011 RESID 63 (E): CA 55.915 55.915 56.551 -0.636 RESID 63 (E): CB 31.398 31.398 29.913 1.484 RESID 64 (K): N 117.578 117.578 127.331 -9.753 RESID 65 (L): N 119.527 119.527 125.244 -5.717 RESID 65 (L): HA 5.150 5.150 4.542 0.608 RESID 65 (L): CA 53.355 53.355 54.130 -0.775 RESID 65 (L): CB 47.627 47.627 46.599 1.028 RESID 66 (I): N 123.527 123.527 122.014 1.513 RESID 66 (I): HA 5.003 5.003 5.148 -0.145 RESID 66 (I): CA 58.348 58.348 58.789 -0.441 RESID 66 (I): CB 42.093 42.093 41.578 0.515 RESID 67 (K): N 125.168 125.168 126.633 -1.465 RESID 67 (K): HA 4.407 4.407 4.938 -0.531 RESID 67 (K): CA 55.282 55.282 54.165 1.117 RESID 67 (K): CB 36.248 36.248 36.582 -0.334 RESID 68 (L): N 123.218 123.218 120.789 2.429 RESID 68 (L): HA 4.798 4.798 4.942 -0.144 RESID 68 (L): CA 54.830 54.830 54.061 0.769 RESID 68 (L): CB 40.826 40.826 45.166 -4.340 RESID 69 (Y): N 119.751 119.751 123.144 -3.393 RESID 69 (Y): HA 5.424 5.424 5.243 0.181 RESID 69 (Y): CA 57.166 57.166 56.612 0.554 RESID 69 (Y): CB 42.319 42.319 40.482 1.837 RESID 70 (D): N 120.335 120.335 124.582 -4.247 RESID 70 (D): HA 5.042 5.042 4.954 0.088 RESID 70 (D): CA 52.428 52.428 54.605 -2.177 RESID 70 (D): CB 42.210 42.210 42.200 0.010 RESID 71 (K): N 117.975 117.975 119.654 -1.679 RESID 71 (K): HA 4.205 4.205 4.106 0.099 RESID 71 (K): CA 58.189 58.189 58.376 -0.187 RESID 71 (K): CB 32.224 32.224 31.721 0.502 RESID 72 (E): N 119.779 119.779 118.279 1.500 RESID 72 (E): HA 4.276 4.276 4.465 -0.189 RESID 72 (E): CA 55.823 55.823 55.749 0.074 RESID 72 (E): CB 29.639 29.639 29.011 0.628 RESID 73 (E): N 112.572 112.572 115.937 -3.365 RESID 73 (E): HA 3.606 3.606 4.083 -0.477 RESID 73 (E): CA 58.091 58.091 57.863 0.228 RESID 73 (E): CB 26.900 26.900 27.064 -0.164 RESID 74 (H): N 118.561 118.561 113.401 5.160 RESID 74 (H): HA 4.872 4.872 4.890 -0.018 RESID 74 (H): CA 54.491 54.491 54.018 0.473 RESID 74 (H): CB 28.650 28.650 31.061 -2.411 RESID 75 (C): N 126.459 126.459 122.210 4.249 RESID 75 (C): HA 4.050 4.050 4.436 -0.386 RESID 75 (C): CA 58.539 58.539 58.127 0.412 RESID 75 (C): CB 26.305 26.305 28.503 -2.198 RESID 76 (T): N 123.868 123.868 118.495 5.373 RESID 76 (T): HA 4.115 4.115 4.433 -0.318 RESID 76 (T): CA 62.701 62.701 62.833 -0.132 RESID 76 (T): CB 68.451 68.451 69.397 -0.946 RESID 77 (E): N 120.185 120.185 119.411 0.774 RESID 77 (E): HA 4.175 4.175 4.527 -0.352 RESID 77 (E): CA 54.697 54.697 55.762 -1.065 RESID 77 (E): CB 34.100 34.100 33.801 0.299 RESID 78 (Q): N 118.401 118.401 119.334 -0.933 RESID 78 (Q): HA 4.697 4.697 4.908 -0.211 RESID 78 (Q): CA 53.933 53.933 53.540 0.393 RESID 78 (Q): CB 31.842 31.842 32.542 -0.700 RESID 79 (Y): N 116.069 116.069 112.791 3.278 RESID 79 (Y): HA 4.850 4.850 4.903 -0.053 RESID 79 (Y): CA 55.999 55.999 55.116 0.883 RESID 79 (Y): CB 41.813 41.813 39.382 2.432 RESID 80 (H): N 119.747 119.747 120.535 -0.788 RESID 80 (H): HA 5.173 5.173 4.578 0.595 RESID 80 (H): CA 55.121 55.121 57.012 -1.891 RESID 80 (H): CB 29.720 29.720 30.505 -0.785 RESID 81 (I): N 126.268 126.268 127.816 -1.548 RESID 81 (I): HA 4.220 4.220 3.536 0.684 RESID 81 (I): CA 61.739 61.739 62.700 -0.961 RESID 81 (I): CB 38.354 38.354 36.372 1.982 RESID 82 (L): N 127.552 127.552 128.968 -1.416 RESID 82 (L): HA 4.094 4.094 4.291 -0.197 RESID 82 (L): CA 55.392 55.392 56.871 -1.479 RESID 82 (L): CB 43.115 43.115 42.583 0.532 RESID 83 (K): N 115.809 115.809 115.200 0.609 RESID 83 (K): HA 4.200 4.200 4.700 -0.500 RESID 83 (K): CA 55.693 55.693 54.305 1.388 RESID 83 (K): CB 36.922 36.922 36.314 0.608 RESID 84 (L): N 129.953 129.953 121.823 8.130 RESID 84 (L): HA 4.834 4.834 5.175 -0.341 RESID 84 (L): CA 53.614 53.614 54.614 -1.000 RESID 84 (L): CB 43.767 43.767 45.822 -2.055 RESID 85 (T): N 119.648 119.648 114.860 4.788 RESID 85 (T): HA 4.897 4.897 4.887 0.010 RESID 85 (T): CA 58.717 58.717 59.722 -1.006 RESID 85 (T): CB 72.356 72.356 71.640 0.716 RESID 86 (S): N 108.790 108.790 115.705 -6.915 RESID 86 (S): HA 4.165 4.165 4.223 -0.058 RESID 86 (S): CA 60.370 60.370 61.923 -1.553 RESID 86 (S): CB 63.258 63.258 63.201 0.057 RESID 87 (K): N 116.161 116.161 112.927 3.234 RESID 87 (K): HA 4.514 4.514 4.359 0.155 RESID 87 (K): CA 56.479 56.479 55.792 0.687 RESID 87 (K): CB 36.364 36.364 33.774 2.590 RESID 88 (E): N 119.485 119.485 120.974 -1.489 RESID 88 (E): HA 5.463 5.463 4.767 0.696 RESID 88 (E): CA 55.595 55.595 55.591 0.004 RESID 88 (E): CB 35.601 35.601 33.184 2.417 RESID 89 (M): N 122.595 122.595 126.242 -3.647 RESID 89 (M): HA 4.940 4.940 4.938 0.002 RESID 89 (M): CA 53.785 53.785 53.546 0.239 RESID 89 (M): CB 36.210 36.210 36.773 -0.563 RESID 90 (K): N 124.449 124.449 124.850 -0.401 RESID 90 (K): HA 4.795 4.795 4.806 -0.011 RESID 90 (K): CA 55.353 55.353 55.109 0.244 RESID 90 (K): CB 36.763 36.763 33.642 3.121 RESID 91 (W): N 125.457 125.457 125.658 -0.201 RESID 91 (W): HA 5.514 5.514 4.994 0.520 RESID 91 (W): CA 52.510 52.510 56.144 -3.634 RESID 91 (W): CB 34.752 34.752 30.733 4.019 RESID 92 (E): N 123.111 123.111 124.580 -1.469 RESID 92 (E): HA 4.875 4.875 4.694 0.181 RESID 92 (E): C 176.109 176.109 176.347 -0.238 RESID 92 (E): CA 53.610 53.610 54.015 -0.405 RESID 92 (E): CB 33.384 33.384 33.078 0.306 RESID 93 (N): N 126.757 126.757 123.243 3.514 RESID 93 (N): HA 4.403 4.403 4.408 -0.005 RESID 93 (N): CA 54.992 54.992 56.958 -1.966 RESID 93 (N): CB 37.603 37.603 38.504 -0.901 RESID 94 (A): N 130.509 130.509 119.473 11.036 RESID 94 (A): HA 4.205 4.205 4.096 0.109 RESID 94 (A): CA 52.062 52.062 54.084 -2.022 RESID 94 (A): CB 19.010 19.010 17.169 1.841 RESID 95 (S): N 114.601 114.601 115.232 -0.631 RESID 95 (S): HA 4.545 4.545 4.966 -0.421 RESID 95 (S): CA 54.544 54.544 53.937 0.607 RESID 95 (S): CB 63.081 63.081 63.464 -0.383 RESID 96 (P): HA 4.304 4.304 4.453 -0.149 RESID 96 (P): CA 64.589 64.589 64.698 -0.109 RESID 96 (P): CB 32.258 32.258 31.930 0.328 RESID 97 (K): N 118.117 118.117 116.599 1.518 RESID 97 (K): HA 4.148 4.148 4.101 0.047 RESID 97 (K): CA 57.447 57.447 58.786 -1.339 RESID 97 (K): CB 31.991 31.991 31.209 0.782 RESID 98 (D): N 119.820 119.820 118.591 1.229 RESID 98 (D): HA 4.325 4.325 4.517 -0.192 RESID 98 (D): CA 54.598 54.598 54.900 -0.302 RESID 98 (D): CB 40.782 40.782 41.324 -0.542 RESID 99 (G): N 107.593 107.593 108.009 -0.416 RESID 99 (G): CA 45.636 45.636 44.906 0.730 RESID 100 (N): N 119.859 119.859 120.839 -0.980 RESID 100 (N): HA 4.720 4.720 5.030 -0.310 RESID 100 (N): C 175.832 175.832 173.700 2.132 RESID 100 (N): CA 53.853 53.853 51.781 2.072 RESID 100 (N): CB 38.772 38.772 41.906 -3.134 RESID 101 (S): N 117.380 117.380 114.492 2.888 RESID 101 (S): HA 4.533 4.533 4.851 -0.318 RESID 101 (S): C 175.075 175.075 173.792 1.283 RESID 101 (S): CA 57.658 57.658 57.609 0.049 RESID 101 (S): CB 64.927 64.927 65.877 -0.950 RESID 102 (D): N 123.193 123.193 123.383 -0.190 RESID 102 (D): HA 4.606 4.606 5.215 -0.609 RESID 102 (D): C 177.297 177.297 176.487 0.810 RESID 102 (D): CA 55.558 55.558 52.482 3.076 RESID 102 (D): CB 40.668 40.668 40.123 0.545 RESID 103 (K): N 117.188 117.188 120.770 -3.582 RESID 103 (K): HA 5.397 5.397 4.279 1.118 RESID 103 (K): CA 55.561 55.561 56.502 -0.941 RESID 103 (K): CB 39.951 39.951 33.020 6.931 RESID 104 (R): N 122.088 122.088 118.470 3.618 RESID 104 (R): HA 4.808 4.808 4.804 0.003 RESID 104 (R): C 174.517 174.517 175.200 -0.683 RESID 104 (R): CA 55.684 55.684 54.639 1.046 RESID 104 (R): CB 33.949 33.949 31.210 2.739 RESID 105 (L): N 126.226 126.226 124.694 1.532 RESID 105 (L): HA 5.489 5.489 4.344 1.145 RESID 105 (L): CA 55.142 55.142 55.197 -0.055 RESID 105 (L): CB 45.852 45.852 41.478 4.374 RESID 106 (E): N 120.408 120.408 126.176 -5.768 RESID 106 (E): HA 5.345 5.345 4.697 0.648 RESID 106 (E): CA 54.248 54.248 54.862 -0.614 RESID 106 (E): CB 34.552 34.552 29.296 5.256 RESID 107 (K): N 127.864 127.864 117.990 9.874 RESID 107 (K): HA 3.474 3.474 3.441 0.033 RESID 107 (K): CA 56.904 56.904 57.619 -0.715 RESID 107 (K): CB 32.373 32.373 32.091 0.282 RESID 108 (Y): N 127.870 127.870 121.459 6.411 RESID 108 (Y): HA 4.441 4.441 4.500 -0.059 RESID 108 (Y): CA 57.519 57.519 57.649 -0.130 RESID 108 (Y): CB 40.123 40.123 38.666 1.457 RESID 109 (N): N 123.534 123.534 129.504 -5.970 RESID 109 (N): HA 4.576 4.576 4.541 0.035 RESID 109 (N): CA 53.020 53.020 52.610 0.410 RESID 109 (N): CB 40.596 40.596 37.073 3.523 N HA C CA CB H RESID 3 (E): -1.665 0.084 ----- -0.034 0.931 ----- RESID 4 (D): 2.715 -0.130 ----- 1.150 -0.223 ----- RESID 5 (D): 0.018 -0.228 ----- 0.255 -1.089 ----- RESID 6 (K): 2.784 -0.317 ----- 1.182 -1.449 ----- RESID 7 (V): -0.311 0.042 ----- -0.665 2.337 ----- RESID 8 (E): 1.494 0.102 ----- -1.865 -0.802 ----- RESID 9 (I): 0.788 -0.410 ----- -1.015 -1.651 ----- RESID 10 (P): ----- 0.003 ----- 0.857 0.533 ----- RESID 11 (Q): -5.963 0.014 -1.699 -2.460 -0.078 ----- RESID 12 (L): -2.113 -0.142 ----- 0.396 1.406 ----- RESID 13 (V): -3.303 -0.448 ----- 0.767 1.419 ----- RESID 14 (G): 7.601 ----- ----- -0.873 ----- ----- RESID 15 (K): 1.603 0.363 ----- -0.711 1.246 ----- RESID 16 (W): 2.153 0.043 ----- -0.729 1.601 ----- RESID 17 (I): -2.153 0.402 ----- -1.102 0.380 ----- RESID 18 (V): -1.239 0.006 ----- 1.452 1.357 ----- RESID 19 (K): 7.132 0.291 ----- -1.821 2.527 ----- RESID 20 (E): -2.449 -0.240 ----- 0.000 1.033 ----- RESID 21 (P): ----- 0.160 ----- -0.041 2.291 ----- RESID 22 (V): 1.041 0.108 ----- -1.068 1.031 ----- RESID 23 (L): 4.394 -0.023 ----- -0.404 0.404 ----- RESID 24 (Q): 1.171 -0.201 ----- 0.496 -0.358 ----- RESID 25 (D): -0.976 -0.160 ----- 0.201 -0.477 ----- RESID 26 (D): -1.710 0.059 ----- -0.055 -0.724 ----- RESID 27 (F): -1.403 0.135 ----- -1.631 1.539 ----- RESID 28 (V): -1.138 -0.037 ----- 0.208 2.662 ----- RESID 29 (T): 7.940 -0.410 ----- 0.419 -0.865 ----- RESID 30 (C): 3.216 0.104 ----- -0.502 0.072 ----- RESID 31 (Y): 1.828 0.079 ----- 2.259 2.230 ----- RESID 32 (T): 1.784 -0.113 ----- 0.439 -1.018 ----- RESID 33 (F): 0.505 -0.136 ----- 1.412 0.039 ----- RESID 34 (N): -2.637 0.585 ----- -1.082 1.778 ----- RESID 35 (A): 4.187 -0.164 ----- 1.075 0.707 ----- RESID 36 (D): -1.770 -0.327 ----- -1.507 -3.268 ----- RESID 37 (K): -5.988 -0.847 ----- 1.682 -5.153 ----- RESID 38 (T): -5.873 0.405 ----- -0.781 2.359 ----- RESID 39 (Y): 0.907 0.721 ----- 0.168 2.501 ----- RESID 40 (E): -0.954 0.111 ----- -1.926 1.719 ----- RESID 41 (V): 2.779 -0.296 ----- 0.161 -0.295 ----- RESID 42 (Y): 4.462 -0.242 ----- -0.994 0.904 ----- RESID 43 (T): -1.190 -0.136 ----- -0.502 -0.141 ----- RESID 44 (G): -0.555 ----- ----- 0.120 ----- ----- RESID 45 (S): -0.667 -0.179 ----- 1.087 0.792 ----- RESID 46 (P): ----- -0.041 ----- 0.343 -0.298 ----- RESID 47 (L): -2.355 -0.230 ----- -0.032 -0.400 ----- RESID 48 (S): 1.331 -0.493 ----- 0.230 -0.680 ----- RESID 49 (N): 0.100 -0.438 ----- -0.875 -1.285 ----- RESID 50 (G): -0.097 ----- ----- -0.712 ----- ----- RESID 51 (V): 0.211 -0.072 ----- 0.601 0.152 ----- RESID 52 (P): ----- -0.164 ----- 0.703 0.928 ----- RESID 53 (F): -3.754 0.356 ----- -0.584 0.228 ----- RESID 54 (R): -2.550 0.412 ----- 0.244 2.069 ----- RESID 55 (G): -1.015 ----- ----- 2.409 ----- ----- RESID 56 (T): 0.054 0.538 ----- -0.109 1.957 ----- RESID 57 (Y): -9.837 0.733 ----- -0.383 2.795 ----- RESID 58 (I): -6.007 -0.004 ----- -0.623 0.862 ----- RESID 59 (I): -0.517 0.073 ----- -0.345 2.376 ----- RESID 60 (S): 0.130 0.183 ----- -2.180 -1.150 ----- RESID 61 (L): 6.629 -0.378 ----- 1.359 -0.038 ----- RESID 62 (D): 0.719 -0.405 ----- 2.393 -0.744 ----- RESID 63 (E): -7.090 -0.011 ----- -0.636 1.484 ----- RESID 64 (K): -9.753 ----- ----- ----- ----- ----- RESID 65 (L): -5.717 0.608 ----- -0.775 1.028 ----- RESID 66 (I): 1.513 -0.145 ----- -0.441 0.515 ----- RESID 67 (K): -1.465 -0.531 ----- 1.117 -0.334 ----- RESID 68 (L): 2.429 -0.144 ----- 0.769 -4.340 ----- RESID 69 (Y): -3.393 0.181 ----- 0.554 1.837 ----- RESID 70 (D): -4.247 0.088 ----- -2.177 0.010 ----- RESID 71 (K): -1.679 0.099 ----- -0.187 0.502 ----- RESID 72 (E): 1.500 -0.189 ----- 0.074 0.628 ----- RESID 73 (E): -3.365 -0.477 ----- 0.228 -0.164 ----- RESID 74 (H): 5.160 -0.018 ----- 0.473 -2.411 ----- RESID 75 (C): 4.249 -0.386 ----- 0.412 -2.198 ----- RESID 76 (T): 5.373 -0.318 ----- -0.132 -0.946 ----- RESID 77 (E): 0.774 -0.352 ----- -1.065 0.299 ----- RESID 78 (Q): -0.933 -0.211 ----- 0.393 -0.700 ----- RESID 79 (Y): 3.278 -0.053 ----- 0.883 2.432 ----- RESID 80 (H): -0.788 0.595 ----- -1.891 -0.785 ----- RESID 81 (I): -1.548 0.684 ----- -0.961 1.982 ----- RESID 82 (L): -1.416 -0.197 ----- -1.479 0.532 ----- RESID 83 (K): 0.609 -0.500 ----- 1.388 0.608 ----- RESID 84 (L): 8.130 -0.341 ----- -1.000 -2.055 ----- RESID 85 (T): 4.788 0.010 ----- -1.006 0.716 ----- RESID 86 (S): -6.915 -0.058 ----- -1.553 0.057 ----- RESID 87 (K): 3.234 0.155 ----- 0.687 2.590 ----- RESID 88 (E): -1.489 0.696 ----- 0.004 2.417 ----- RESID 89 (M): -3.647 0.002 ----- 0.239 -0.563 ----- RESID 90 (K): -0.401 -0.011 ----- 0.244 3.121 ----- RESID 91 (W): -0.201 0.520 ----- -3.634 4.019 ----- RESID 92 (E): -1.469 0.181 -0.238 -0.405 0.306 ----- RESID 93 (N): 3.514 -0.005 ----- -1.966 -0.901 ----- RESID 94 (A): 11.036 0.109 ----- -2.022 1.841 ----- RESID 95 (S): -0.631 -0.421 ----- 0.607 -0.383 ----- RESID 96 (P): ----- -0.149 ----- -0.109 0.328 ----- RESID 97 (K): 1.518 0.047 ----- -1.339 0.782 ----- RESID 98 (D): 1.229 -0.192 ----- -0.302 -0.542 ----- RESID 99 (G): -0.416 ----- ----- 0.730 ----- ----- RESID 100 (N): -0.980 -0.310 2.132 2.072 -3.134 ----- RESID 101 (S): 2.888 -0.318 1.283 0.049 -0.950 ----- RESID 102 (D): -0.190 -0.609 0.810 3.076 0.545 ----- RESID 103 (K): -3.582 1.118 ----- -0.941 6.931 ----- RESID 104 (R): 3.618 0.003 -0.683 1.046 2.739 ----- RESID 105 (L): 1.532 1.145 ----- -0.055 4.374 ----- RESID 106 (E): -5.768 0.648 ----- -0.614 5.256 ----- RESID 107 (K): 9.874 0.033 ----- -0.715 0.282 ----- RESID 108 (Y): 6.411 -0.059 ----- -0.130 1.457 ----- RESID 109 (N): -5.970 0.035 ----- 0.410 3.523 ----- DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 102 Average Difference: -0.089 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 102 Average Difference: 0.005 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 6 Average Difference: -0.267 +/- 1.402 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 107 Average Difference: 0.117 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.897 ppm Count: 102 Average Difference: -0.554 +/- 1.824 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.499 0.021 RESID 2 (D): CA 55.206 55.206 54.743 0.463 RESID 2 (D): CB 41.225 41.225 40.880 0.344 RESID 3 (E): N 119.869 119.869 118.410 1.459 RESID 3 (E): HA 4.199 4.199 4.059 0.140 RESID 3 (E): CA 57.029 57.029 56.938 0.091 RESID 3 (E): CB 29.820 29.820 29.834 -0.014 RESID 4 (D): N 119.650 119.650 121.246 -1.596 RESID 4 (D): HA 4.440 4.440 4.824 -0.384 RESID 4 (D): CA 55.118 55.118 54.247 0.871 RESID 4 (D): CB 41.245 41.245 41.387 -0.142 RESID 5 (D): N 119.339 119.339 118.574 0.765 RESID 5 (D): HA 4.630 4.630 4.709 -0.079 RESID 5 (D): CA 53.761 53.761 53.984 -0.223 RESID 5 (D): CB 40.866 40.866 41.439 -0.573 RESID 6 (K): N 121.265 121.265 119.573 1.692 RESID 6 (K): HA 4.217 4.217 4.531 -0.314 RESID 6 (K): CA 56.109 56.109 55.046 1.063 RESID 6 (K): CB 33.916 33.916 35.492 -1.576 RESID 7 (V): N 122.743 122.743 125.689 -2.946 RESID 7 (V): HA 4.051 4.051 4.101 -0.050 RESID 7 (V): CA 62.504 62.504 63.032 -0.528 RESID 7 (V): CB 33.738 33.738 32.170 1.568 RESID 8 (E): N 129.254 129.254 128.148 1.106 RESID 8 (E): HA 4.604 4.604 4.599 0.005 RESID 8 (E): CA 54.083 54.083 54.493 -0.410 RESID 8 (E): CB 30.047 30.047 32.344 -2.297 RESID 9 (I): N 123.662 123.662 124.196 -0.534 RESID 9 (I): HA 3.819 3.819 4.013 -0.194 RESID 9 (I): CA 63.426 63.426 65.591 -2.165 RESID 9 (I): CB 34.840 34.840 35.392 -0.552 RESID 10 (P): HA 4.338 4.338 4.367 -0.029 RESID 10 (P): CA 65.786 65.786 64.950 0.836 RESID 10 (P): CB 31.859 31.859 31.126 0.733 RESID 11 (Q): N 112.602 112.602 115.972 -3.370 RESID 11 (Q): HA 4.222 4.222 4.312 -0.090 RESID 11 (Q): C 176.461 176.461 178.489 -2.028 RESID 11 (Q): CA 55.805 55.805 57.757 -1.952 RESID 11 (Q): CB 27.861 27.861 28.015 -0.154 RESID 12 (L): N 119.555 119.555 122.026 -2.471 RESID 12 (L): HA 3.908 3.908 4.187 -0.279 RESID 12 (L): CA 58.115 58.115 57.774 0.341 RESID 12 (L): CB 43.303 43.303 41.793 1.510 RESID 13 (V): N 112.720 112.720 115.269 -2.549 RESID 13 (V): HA 3.752 3.752 3.990 -0.238 RESID 13 (V): CA 64.717 64.717 64.222 0.495 RESID 13 (V): CB 32.029 32.029 30.970 1.059 RESID 14 (G): N 116.042 116.042 107.327 8.715 RESID 14 (G): CA 43.751 43.751 44.596 -0.845 RESID 15 (K): N 120.788 120.788 119.175 1.613 RESID 15 (K): HA 5.185 5.185 4.501 0.684 RESID 15 (K): CA 55.797 55.797 56.788 -0.992 RESID 15 (K): CB 35.159 35.159 33.615 1.544 RESID 16 (W): N 123.983 123.983 121.816 2.167 RESID 16 (W): HA 4.915 4.915 4.961 -0.046 RESID 16 (W): CA 55.800 55.800 56.552 -0.752 RESID 16 (W): CB 34.179 34.179 32.432 1.747 RESID 17 (I): N 122.229 122.229 122.056 0.173 RESID 17 (I): HA 4.892 4.892 5.097 -0.205 RESID 17 (I): CA 58.782 58.782 59.870 -1.088 RESID 17 (I): CB 40.584 40.584 41.376 -0.792 RESID 18 (V): N 126.326 126.326 124.065 2.261 RESID 18 (V): HA 3.841 3.841 4.192 -0.351 RESID 18 (V): CA 64.643 64.643 61.790 2.853 RESID 18 (V): CB 31.568 31.568 31.806 -0.238 RESID 19 (K): N 129.061 129.061 118.819 10.242 RESID 19 (K): HA 4.456 4.456 4.259 0.197 RESID 19 (K): CA 54.524 54.524 56.618 -2.094 RESID 19 (K): CB 33.173 33.173 30.537 2.636 RESID 20 (E): N 118.305 118.305 119.773 -1.468 RESID 20 (E): HA 4.390 4.390 4.764 -0.374 RESID 20 (E): CA 54.118 54.118 53.131 0.987 RESID 20 (E): CB 33.513 33.513 32.164 1.349 RESID 21 (P): HA 4.607 4.607 4.345 0.262 RESID 21 (P): CA 62.630 62.630 63.140 -0.510 RESID 21 (P): CB 34.790 34.790 32.252 2.538 RESID 22 (V): N 119.998 119.998 119.405 0.593 RESID 22 (V): HA 4.017 4.017 3.961 0.056 RESID 22 (V): CA 62.374 62.374 62.996 -0.622 RESID 22 (V): CB 32.937 32.937 32.182 0.755 RESID 23 (L): N 128.343 128.343 123.253 5.090 RESID 23 (L): HA 4.447 4.447 4.842 -0.395 RESID 23 (L): CA 54.190 54.190 53.740 0.450 RESID 23 (L): CB 42.828 42.828 43.908 -1.080 RESID 24 (Q): N 117.971 117.971 118.364 -0.393 RESID 24 (Q): HA 4.260 4.260 4.425 -0.165 RESID 24 (Q): CA 55.598 55.598 55.547 0.051 RESID 24 (Q): CB 30.104 30.104 29.716 0.388 RESID 25 (D): N 117.501 117.501 117.936 -0.435 RESID 25 (D): HA 4.206 4.206 4.276 -0.070 RESID 25 (D): CA 55.769 55.769 55.510 0.259 RESID 25 (D): CB 39.962 39.962 39.978 -0.016 RESID 26 (D): N 112.782 112.782 112.927 -0.145 RESID 26 (D): HA 4.335 4.335 4.205 0.130 RESID 26 (D): CA 55.159 55.159 55.234 -0.075 RESID 26 (D): CB 39.737 39.737 39.499 0.238 RESID 27 (F): N 118.623 118.623 120.489 -1.866 RESID 27 (F): HA 4.427 4.427 4.253 0.174 RESID 27 (F): CA 58.011 58.011 60.116 -2.105 RESID 27 (F): CB 40.533 40.533 37.825 2.708 RESID 28 (V): N 119.117 119.117 119.113 0.004 RESID 28 (V): HA 4.500 4.500 4.674 -0.174 RESID 28 (V): CA 60.900 60.900 60.346 0.554 RESID 28 (V): CB 36.175 36.175 34.909 1.266 RESID 29 (T): N 124.304 124.304 115.216 9.088 RESID 29 (T): HA 5.212 5.212 5.111 0.101 RESID 29 (T): CA 62.051 62.051 61.976 0.075 RESID 29 (T): CB 70.541 70.541 71.870 -1.329 RESID 30 (C): N 123.969 123.969 124.091 -0.122 RESID 30 (C): HA 5.581 5.581 5.246 0.335 RESID 30 (C): CA 56.066 56.066 56.354 -0.288 RESID 30 (C): CB 31.010 31.010 26.945 4.065 RESID 31 (Y): N 125.131 125.131 126.875 -1.744 RESID 31 (Y): HA 5.165 5.165 4.648 0.517 RESID 31 (Y): CA 57.270 57.270 59.345 -2.075 RESID 31 (Y): CB 43.631 43.631 38.354 5.277 RESID 32 (T): N 118.682 118.682 119.953 -1.271 RESID 32 (T): HA 5.122 5.122 4.574 0.548 RESID 32 (T): CA 61.828 61.828 60.990 0.838 RESID 32 (T): CB 70.848 70.848 70.388 0.460 RESID 33 (F): N 123.161 123.161 125.880 -2.719 RESID 33 (F): HA 4.844 4.844 4.933 -0.089 RESID 33 (F): CA 57.983 57.983 57.251 0.732 RESID 33 (F): CB 40.905 40.905 40.569 0.336 RESID 34 (N): N 119.699 119.699 117.895 1.804 RESID 34 (N): HA 5.355 5.355 5.063 0.292 RESID 34 (N): CA 52.483 52.483 52.288 0.195 RESID 34 (N): CB 41.443 41.443 41.570 -0.127 RESID 35 (A): N 128.044 128.044 121.624 6.420 RESID 35 (A): HA 4.167 4.167 4.240 -0.073 RESID 35 (A): CA 54.814 54.814 54.711 0.103 RESID 35 (A): CB 18.405 18.405 19.180 -0.775 RESID 36 (D): N 116.944 116.944 111.687 5.257 RESID 36 (D): HA 4.437 4.437 4.644 -0.207 RESID 36 (D): CA 53.395 53.395 53.839 -0.444 RESID 36 (D): CB 39.512 39.512 41.154 -1.642 RESID 37 (K): N 108.202 108.202 121.400 -13.198 RESID 37 (K): HA 3.264 3.264 4.404 -1.140 RESID 37 (K): CA 59.074 59.074 57.445 1.629 RESID 37 (K): CB 27.597 27.597 33.889 -6.293 RESID 38 (T): N 107.877 107.877 107.764 0.113 RESID 38 (T): HA 5.403 5.403 4.982 0.421 RESID 38 (T): CA 61.011 61.011 59.977 1.034 RESID 38 (T): CB 72.829 72.829 71.257 1.572 RESID 39 (Y): N 117.837 117.837 117.193 0.644 RESID 39 (Y): HA 5.714 5.714 5.300 0.414 RESID 39 (Y): CA 55.742 55.742 55.991 -0.249 RESID 39 (Y): CB 43.579 43.579 41.312 2.267 RESID 40 (E): N 118.677 118.677 118.112 0.565 RESID 40 (E): HA 5.253 5.253 4.910 0.343 RESID 40 (E): CA 54.059 54.059 54.590 -0.531 RESID 40 (E): CB 34.955 34.955 34.500 0.455 RESID 41 (V): N 121.838 121.838 119.528 2.310 RESID 41 (V): HA 5.159 5.159 4.210 0.949 RESID 41 (V): CA 59.540 59.540 60.423 -0.883 RESID 41 (V): CB 35.324 35.324 35.656 -0.332 RESID 42 (Y): N 126.740 126.740 122.265 4.475 RESID 42 (Y): HA 4.815 4.815 4.870 -0.055 RESID 42 (Y): CA 56.841 56.841 58.138 -1.297 RESID 42 (Y): CB 42.293 42.293 41.261 1.032 RESID 43 (T): N 122.111 122.111 122.330 -0.219 RESID 43 (T): HA 5.126 5.126 5.155 -0.029 RESID 43 (T): CA 60.915 60.915 61.420 -0.505 RESID 43 (T): CB 70.667 70.667 70.422 0.245 RESID 44 (G): N 112.123 112.123 116.237 -4.114 RESID 44 (G): CA 45.038 45.038 45.215 -0.177 RESID 45 (S): N 118.181 118.181 119.039 -0.858 RESID 45 (S): HA 4.736 4.736 5.055 -0.319 RESID 45 (S): CA 55.721 55.721 55.062 0.659 RESID 45 (S): CB 64.234 64.234 63.952 0.282 RESID 46 (P): HA 4.278 4.278 4.368 -0.090 RESID 46 (P): CA 64.903 64.903 64.702 0.201 RESID 46 (P): CB 32.100 32.100 32.504 -0.404 RESID 47 (L): N 115.053 115.053 116.414 -1.361 RESID 47 (L): HA 4.276 4.276 4.391 -0.115 RESID 47 (L): CA 54.820 54.820 55.100 -0.280 RESID 47 (L): CB 42.497 42.497 42.927 -0.430 RESID 48 (S): N 114.930 114.930 111.826 3.104 RESID 48 (S): HA 4.418 4.418 4.717 -0.299 RESID 48 (S): CA 57.896 57.896 57.586 0.310 RESID 48 (S): CB 64.328 64.328 65.781 -1.453 RESID 49 (N): N 121.801 121.801 118.566 3.235 RESID 49 (N): HA 4.683 4.683 4.663 0.020 RESID 49 (N): CA 53.247 53.247 52.869 0.378 RESID 49 (N): CB 39.147 39.147 36.591 2.556 RESID 50 (G): N 108.685 108.685 109.823 -1.138 RESID 50 (G): CA 45.049 45.049 46.278 -1.229 RESID 51 (V): N 121.162 121.162 120.973 0.189 RESID 51 (V): HA 4.394 4.394 4.416 -0.022 RESID 51 (V): CA 59.658 59.658 59.542 0.116 RESID 51 (V): CB 33.484 33.484 33.200 0.284 RESID 52 (P): HA 4.661 4.661 4.715 -0.054 RESID 52 (P): CA 62.893 62.893 62.578 0.315 RESID 52 (P): CB 32.896 32.896 32.697 0.199 RESID 53 (F): N 123.537 123.537 121.724 1.813 RESID 53 (F): HA 4.578 4.578 4.611 -0.033 RESID 53 (F): CA 57.762 57.762 56.840 0.922 RESID 53 (F): CB 40.652 40.652 41.833 -1.181 RESID 54 (R): N 124.570 124.570 120.629 3.941 RESID 54 (R): HA 4.894 4.894 4.654 0.240 RESID 54 (R): CA 54.601 54.601 54.180 0.421 RESID 54 (R): CB 33.401 33.401 33.526 -0.124 RESID 55 (G): N 107.998 107.998 107.381 0.617 RESID 55 (G): CA 45.542 45.542 45.521 0.021 RESID 56 (T): N 114.021 114.021 115.705 -1.684 RESID 56 (T): HA 5.777 5.777 4.823 0.954 RESID 56 (T): CA 60.409 60.409 60.419 -0.009 RESID 56 (T): CB 72.641 72.641 71.839 0.802 RESID 57 (Y): N 115.684 115.684 119.154 -3.470 RESID 57 (Y): HA 6.256 6.256 5.800 0.456 RESID 57 (Y): CA 55.645 55.645 55.644 0.001 RESID 57 (Y): CB 43.352 43.352 41.819 1.533 RESID 58 (I): N 118.048 118.048 121.537 -3.489 RESID 58 (I): HA 4.355 4.355 4.505 -0.150 RESID 58 (I): CA 60.009 60.009 60.176 -0.167 RESID 58 (I): CB 42.925 42.925 42.458 0.467 RESID 59 (I): N 124.887 124.887 122.567 2.320 RESID 59 (I): HA 5.004 5.004 4.966 0.038 RESID 59 (I): CA 58.275 58.275 59.203 -0.928 RESID 59 (I): CB 40.709 40.709 41.493 -0.784 RESID 60 (S): N 122.768 122.768 116.875 5.893 RESID 60 (S): HA 4.835 4.835 4.485 0.350 RESID 60 (S): CA 55.735 55.735 58.178 -2.443 RESID 60 (S): CB 63.250 63.250 64.216 -0.966 RESID 61 (L): N 129.303 129.303 120.776 8.527 RESID 61 (L): HA 3.846 3.846 4.137 -0.291 RESID 61 (L): CA 58.659 58.659 56.590 2.069 RESID 61 (L): CB 41.962 41.962 41.760 0.202 RESID 62 (D): N 118.454 118.454 117.541 0.913 RESID 62 (D): HA 4.303 4.303 4.771 -0.468 RESID 62 (D): CA 57.114 57.114 54.429 2.685 RESID 62 (D): CB 40.178 40.178 42.556 -2.378 RESID 63 (E): N 115.083 115.083 117.778 -2.695 RESID 63 (E): HA 4.231 4.231 4.356 -0.125 RESID 63 (E): CA 55.915 55.915 56.300 -0.385 RESID 63 (E): CB 31.398 31.398 30.432 0.966 RESID 64 (K): N 117.578 117.578 120.051 -2.473 RESID 65 (L): N 119.527 119.527 114.348 5.179 RESID 65 (L): HA 5.150 5.150 4.252 0.898 RESID 65 (L): CA 53.355 53.355 53.641 -0.285 RESID 65 (L): CB 47.627 47.627 45.388 2.240 RESID 66 (I): N 123.527 123.527 119.597 3.930 RESID 66 (I): HA 5.003 5.003 5.027 -0.024 RESID 66 (I): CA 58.348 58.348 59.295 -0.947 RESID 66 (I): CB 42.093 42.093 40.999 1.094 RESID 67 (K): N 125.168 125.168 126.838 -1.670 RESID 67 (K): HA 4.407 4.407 5.136 -0.729 RESID 67 (K): CA 55.282 55.282 54.486 0.796 RESID 67 (K): CB 36.248 36.248 37.259 -1.011 RESID 68 (L): N 123.218 123.218 121.324 1.894 RESID 68 (L): HA 4.798 4.798 5.529 -0.731 RESID 68 (L): CA 54.830 54.830 54.162 0.668 RESID 68 (L): CB 40.826 40.826 46.208 -5.382 RESID 69 (Y): N 119.751 119.751 119.906 -0.155 RESID 69 (Y): HA 5.424 5.424 5.179 0.245 RESID 69 (Y): CA 57.166 57.166 54.774 2.392 RESID 69 (Y): CB 42.319 42.319 39.107 3.212 RESID 70 (D): N 120.335 120.335 119.213 1.122 RESID 70 (D): HA 5.042 5.042 4.534 0.508 RESID 70 (D): CA 52.428 52.428 53.059 -0.631 RESID 70 (D): CB 42.210 42.210 42.509 -0.299 RESID 71 (K): N 117.975 117.975 117.701 0.274 RESID 71 (K): HA 4.205 4.205 3.817 0.388 RESID 71 (K): CA 58.189 58.189 59.366 -1.177 RESID 71 (K): CB 32.224 32.224 32.520 -0.296 RESID 72 (E): N 119.779 119.779 113.144 6.635 RESID 72 (E): HA 4.276 4.276 4.518 -0.242 RESID 72 (E): CA 55.823 55.823 56.121 -0.298 RESID 72 (E): CB 29.639 29.639 30.988 -1.349 RESID 73 (E): N 112.572 112.572 121.957 -9.385 RESID 73 (E): HA 3.606 3.606 3.732 -0.126 RESID 73 (E): CA 58.091 58.091 55.922 2.169 RESID 73 (E): CB 26.900 26.900 28.115 -1.215 RESID 74 (H): N 118.561 118.561 114.506 4.055 RESID 74 (H): HA 4.872 4.872 3.655 1.217 RESID 74 (H): CA 54.491 54.491 56.471 -1.980 RESID 74 (H): CB 28.650 28.650 26.858 1.792 RESID 75 (C): N 126.459 126.459 112.419 14.040 RESID 75 (C): HA 4.050 4.050 4.055 -0.005 RESID 75 (C): CA 58.539 58.539 59.334 -0.795 RESID 75 (C): CB 26.305 26.305 26.758 -0.453 RESID 76 (T): N 123.868 123.868 116.431 7.437 RESID 76 (T): HA 4.115 4.115 4.166 -0.051 RESID 76 (T): CA 62.701 62.701 64.254 -1.553 RESID 76 (T): CB 68.451 68.451 69.886 -1.435 RESID 77 (E): N 120.185 120.185 119.911 0.274 RESID 77 (E): HA 4.175 4.175 4.626 -0.451 RESID 77 (E): CA 54.697 54.697 55.011 -0.314 RESID 77 (E): CB 34.100 34.100 33.450 0.650 RESID 78 (Q): N 118.401 118.401 117.215 1.186 RESID 78 (Q): HA 4.697 4.697 4.933 -0.236 RESID 78 (Q): CA 53.933 53.933 54.204 -0.271 RESID 78 (Q): CB 31.842 31.842 32.436 -0.594 RESID 79 (Y): N 116.069 116.069 116.932 -0.863 RESID 79 (Y): HA 4.850 4.850 4.935 -0.085 RESID 79 (Y): CA 55.999 55.999 56.273 -0.274 RESID 79 (Y): CB 41.813 41.813 41.444 0.369 RESID 80 (H): N 119.747 119.747 121.441 -1.694 RESID 80 (H): HA 5.173 5.173 4.597 0.576 RESID 80 (H): CA 55.121 55.121 56.139 -1.018 RESID 80 (H): CB 29.720 29.720 31.447 -1.727 RESID 81 (I): N 126.268 126.268 128.185 -1.917 RESID 81 (I): HA 4.220 4.220 3.691 0.529 RESID 81 (I): CA 61.739 61.739 62.123 -0.384 RESID 81 (I): CB 38.354 38.354 36.746 1.608 RESID 82 (L): N 127.552 127.552 128.139 -0.587 RESID 82 (L): HA 4.094 4.094 4.213 -0.119 RESID 82 (L): CA 55.392 55.392 56.817 -1.425 RESID 82 (L): CB 43.115 43.115 42.462 0.653 RESID 83 (K): N 115.809 115.809 115.394 0.415 RESID 83 (K): HA 4.200 4.200 4.537 -0.337 RESID 83 (K): CA 55.693 55.693 54.412 1.281 RESID 83 (K): CB 36.922 36.922 36.010 0.913 RESID 84 (L): N 129.953 129.953 122.420 7.533 RESID 84 (L): HA 4.834 4.834 4.605 0.229 RESID 84 (L): CA 53.614 53.614 53.431 0.183 RESID 84 (L): CB 43.767 43.767 44.352 -0.585 RESID 85 (T): N 119.648 119.648 112.247 7.401 RESID 85 (T): HA 4.897 4.897 4.709 0.188 RESID 85 (T): CA 58.717 58.717 60.202 -1.485 RESID 85 (T): CB 72.356 72.356 70.959 1.397 RESID 86 (S): N 108.790 108.790 116.021 -7.231 RESID 86 (S): HA 4.165 4.165 4.255 -0.090 RESID 86 (S): CA 60.370 60.370 61.692 -1.322 RESID 86 (S): CB 63.258 63.258 63.455 -0.196 RESID 87 (K): N 116.161 116.161 114.645 1.516 RESID 87 (K): HA 4.514 4.514 4.399 0.115 RESID 87 (K): CA 56.479 56.479 55.719 0.760 RESID 87 (K): CB 36.364 36.364 33.831 2.533 RESID 88 (E): N 119.485 119.485 121.345 -1.860 RESID 88 (E): HA 5.463 5.463 4.968 0.495 RESID 88 (E): CA 55.595 55.595 55.814 -0.219 RESID 88 (E): CB 35.601 35.601 32.881 2.720 RESID 89 (M): N 122.595 122.595 127.830 -5.235 RESID 89 (M): HA 4.940 4.940 4.837 0.103 RESID 89 (M): CA 53.785 53.785 54.167 -0.382 RESID 89 (M): CB 36.210 36.210 35.273 0.937 RESID 90 (K): N 124.449 124.449 128.154 -3.705 RESID 90 (K): HA 4.795 4.795 4.652 0.143 RESID 90 (K): CA 55.353 55.353 56.027 -0.674 RESID 90 (K): CB 36.763 36.763 33.057 3.706 RESID 91 (W): N 125.457 125.457 128.110 -2.653 RESID 91 (W): HA 5.514 5.514 5.091 0.423 RESID 91 (W): CA 52.510 52.510 55.819 -3.309 RESID 91 (W): CB 34.752 34.752 30.459 4.293 RESID 92 (E): N 123.111 123.111 125.401 -2.290 RESID 92 (E): HA 4.875 4.875 4.490 0.385 RESID 92 (E): C 176.109 176.109 176.810 -0.701 RESID 92 (E): CA 53.610 53.610 54.769 -1.159 RESID 92 (E): CB 33.384 33.384 32.478 0.905 RESID 93 (N): N 126.757 126.757 123.174 3.583 RESID 93 (N): HA 4.403 4.403 4.507 -0.104 RESID 93 (N): CA 54.992 54.992 56.726 -1.734 RESID 93 (N): CB 37.603 37.603 38.502 -0.899 RESID 94 (A): N 130.509 130.509 120.445 10.064 RESID 94 (A): HA 4.205 4.205 4.098 0.107 RESID 94 (A): CA 52.062 52.062 54.186 -2.124 RESID 94 (A): CB 19.010 19.010 17.391 1.619 RESID 95 (S): N 114.601 114.601 114.555 0.046 RESID 95 (S): HA 4.545 4.545 4.853 -0.308 RESID 95 (S): CA 54.544 54.544 55.998 -1.454 RESID 95 (S): CB 63.081 63.081 63.578 -0.497 RESID 96 (P): HA 4.304 4.304 4.274 0.030 RESID 96 (P): CA 64.589 64.589 64.354 0.235 RESID 96 (P): CB 32.258 32.258 32.019 0.239 RESID 97 (K): N 118.117 118.117 117.397 0.720 RESID 97 (K): HA 4.148 4.148 4.055 0.093 RESID 97 (K): CA 57.447 57.447 58.899 -1.452 RESID 97 (K): CB 31.991 31.991 31.328 0.663 RESID 98 (D): N 119.820 119.820 116.913 2.907 RESID 98 (D): HA 4.325 4.325 4.601 -0.276 RESID 98 (D): CA 54.598 54.598 54.353 0.245 RESID 98 (D): CB 40.782 40.782 41.390 -0.608 RESID 99 (G): N 107.593 107.593 109.221 -1.628 RESID 99 (G): CA 45.636 45.636 45.459 0.177 RESID 100 (N): N 119.859 119.859 118.526 1.333 RESID 100 (N): HA 4.720 4.720 4.542 0.178 RESID 100 (N): C 175.832 175.832 175.569 0.263 RESID 100 (N): CA 53.853 53.853 53.584 0.269 RESID 100 (N): CB 38.772 38.772 39.243 -0.471 RESID 101 (S): N 117.380 117.380 115.256 2.124 RESID 101 (S): HA 4.533 4.533 4.467 0.066 RESID 101 (S): C 175.075 175.075 173.973 1.102 RESID 101 (S): CA 57.658 57.658 59.096 -1.438 RESID 101 (S): CB 64.927 64.927 64.470 0.457 RESID 102 (D): N 123.193 123.193 116.502 6.691 RESID 102 (D): HA 4.606 4.606 5.286 -0.680 RESID 102 (D): C 177.297 177.297 175.417 1.880 RESID 102 (D): CA 55.558 55.558 52.939 2.619 RESID 102 (D): CB 40.668 40.668 41.344 -0.676 RESID 103 (K): N 117.188 117.188 119.592 -2.404 RESID 103 (K): HA 5.397 5.397 4.934 0.463 RESID 103 (K): CA 55.561 55.561 54.391 1.170 RESID 103 (K): CB 39.951 39.951 35.684 4.266 RESID 104 (R): N 122.088 122.088 121.286 0.802 RESID 104 (R): HA 4.808 4.808 5.047 -0.239 RESID 104 (R): C 174.517 174.517 175.382 -0.865 RESID 104 (R): CA 55.684 55.684 55.209 0.475 RESID 104 (R): CB 33.949 33.949 31.525 2.424 RESID 105 (L): N 126.226 126.226 126.812 -0.586 RESID 105 (L): HA 5.489 5.489 4.490 0.999 RESID 105 (L): CA 55.142 55.142 55.234 -0.092 RESID 105 (L): CB 45.852 45.852 42.887 2.965 RESID 106 (E): N 120.408 120.408 123.430 -3.022 RESID 106 (E): HA 5.345 5.345 4.971 0.374 RESID 106 (E): CA 54.248 54.248 54.836 -0.587 RESID 106 (E): CB 34.552 34.552 29.946 4.606 RESID 107 (K): N 127.864 127.864 117.807 10.057 RESID 107 (K): HA 3.474 3.474 3.203 0.271 RESID 107 (K): CA 56.904 56.904 57.357 -0.453 RESID 107 (K): CB 32.373 32.373 32.021 0.352 RESID 108 (Y): N 127.870 127.870 121.200 6.670 RESID 108 (Y): HA 4.441 4.441 4.639 -0.198 RESID 108 (Y): CA 57.519 57.519 56.352 1.167 RESID 108 (Y): CB 40.123 40.123 38.565 1.558 RESID 109 (N): N 123.534 123.534 129.168 -5.634 RESID 109 (N): HA 4.576 4.576 4.478 0.099 RESID 109 (N): CA 53.020 53.020 53.208 -0.188 RESID 109 (N): CB 40.596 40.596 37.329 3.267 N HA C CA CB H RESID 3 (E): 1.459 0.140 ----- 0.091 -0.014 ----- RESID 4 (D): -1.596 -0.384 ----- 0.871 -0.142 ----- RESID 5 (D): 0.765 -0.079 ----- -0.223 -0.573 ----- RESID 6 (K): 1.692 -0.314 ----- 1.063 -1.576 ----- RESID 7 (V): -2.946 -0.050 ----- -0.528 1.568 ----- RESID 8 (E): 1.106 0.005 ----- -0.410 -2.297 ----- RESID 9 (I): -0.534 -0.194 ----- -2.165 -0.552 ----- RESID 10 (P): ----- -0.029 ----- 0.836 0.733 ----- RESID 11 (Q): -3.370 -0.090 -2.028 -1.952 -0.154 ----- RESID 12 (L): -2.471 -0.279 ----- 0.341 1.510 ----- RESID 13 (V): -2.549 -0.238 ----- 0.495 1.059 ----- RESID 14 (G): 8.715 ----- ----- -0.845 ----- ----- RESID 15 (K): 1.613 0.684 ----- -0.992 1.544 ----- RESID 16 (W): 2.167 -0.046 ----- -0.752 1.747 ----- RESID 17 (I): 0.173 -0.205 ----- -1.088 -0.792 ----- RESID 18 (V): 2.261 -0.351 ----- 2.853 -0.238 ----- RESID 19 (K): 10.242 0.197 ----- -2.094 2.636 ----- RESID 20 (E): -1.468 -0.374 ----- 0.987 1.349 ----- RESID 21 (P): ----- 0.262 ----- -0.510 2.538 ----- RESID 22 (V): 0.593 0.056 ----- -0.622 0.755 ----- RESID 23 (L): 5.090 -0.395 ----- 0.450 -1.080 ----- RESID 24 (Q): -0.393 -0.165 ----- 0.051 0.388 ----- RESID 25 (D): -0.435 -0.070 ----- 0.259 -0.016 ----- RESID 26 (D): -0.145 0.130 ----- -0.075 0.238 ----- RESID 27 (F): -1.866 0.174 ----- -2.105 2.708 ----- RESID 28 (V): 0.004 -0.174 ----- 0.554 1.266 ----- RESID 29 (T): 9.088 0.101 ----- 0.075 -1.329 ----- RESID 30 (C): -0.122 0.335 ----- -0.288 4.065 ----- RESID 31 (Y): -1.744 0.517 ----- -2.075 5.277 ----- RESID 32 (T): -1.271 0.548 ----- 0.838 0.460 ----- RESID 33 (F): -2.719 -0.089 ----- 0.732 0.336 ----- RESID 34 (N): 1.804 0.292 ----- 0.195 -0.127 ----- RESID 35 (A): 6.420 -0.073 ----- 0.103 -0.775 ----- RESID 36 (D): 5.257 -0.207 ----- -0.444 -1.642 ----- RESID 37 (K): -13.198 -1.140 ----- 1.629 -6.293 ----- RESID 38 (T): 0.113 0.421 ----- 1.034 1.572 ----- RESID 39 (Y): 0.644 0.414 ----- -0.249 2.267 ----- RESID 40 (E): 0.565 0.343 ----- -0.531 0.455 ----- RESID 41 (V): 2.310 0.949 ----- -0.883 -0.332 ----- RESID 42 (Y): 4.475 -0.055 ----- -1.297 1.032 ----- RESID 43 (T): -0.219 -0.029 ----- -0.505 0.245 ----- RESID 44 (G): -4.114 ----- ----- -0.177 ----- ----- RESID 45 (S): -0.858 -0.319 ----- 0.659 0.282 ----- RESID 46 (P): ----- -0.090 ----- 0.201 -0.404 ----- RESID 47 (L): -1.361 -0.115 ----- -0.280 -0.430 ----- RESID 48 (S): 3.104 -0.299 ----- 0.310 -1.453 ----- RESID 49 (N): 3.235 0.020 ----- 0.378 2.556 ----- RESID 50 (G): -1.138 ----- ----- -1.229 ----- ----- RESID 51 (V): 0.189 -0.022 ----- 0.116 0.284 ----- RESID 52 (P): ----- -0.054 ----- 0.315 0.199 ----- RESID 53 (F): 1.813 -0.033 ----- 0.922 -1.181 ----- RESID 54 (R): 3.941 0.240 ----- 0.421 -0.124 ----- RESID 55 (G): 0.617 ----- ----- 0.021 ----- ----- RESID 56 (T): -1.684 0.954 ----- -0.009 0.802 ----- RESID 57 (Y): -3.470 0.456 ----- 0.001 1.533 ----- RESID 58 (I): -3.489 -0.150 ----- -0.167 0.467 ----- RESID 59 (I): 2.320 0.038 ----- -0.928 -0.784 ----- RESID 60 (S): 5.893 0.350 ----- -2.443 -0.966 ----- RESID 61 (L): 8.527 -0.291 ----- 2.069 0.202 ----- RESID 62 (D): 0.913 -0.468 ----- 2.685 -2.378 ----- RESID 63 (E): -2.695 -0.125 ----- -0.385 0.966 ----- RESID 64 (K): -2.473 ----- ----- ----- ----- ----- RESID 65 (L): 5.179 0.898 ----- -0.285 2.240 ----- RESID 66 (I): 3.930 -0.024 ----- -0.947 1.094 ----- RESID 67 (K): -1.670 -0.729 ----- 0.796 -1.011 ----- RESID 68 (L): 1.894 -0.731 ----- 0.668 -5.382 ----- RESID 69 (Y): -0.155 0.245 ----- 2.392 3.212 ----- RESID 70 (D): 1.122 0.508 ----- -0.631 -0.299 ----- RESID 71 (K): 0.274 0.388 ----- -1.177 -0.296 ----- RESID 72 (E): 6.635 -0.242 ----- -0.298 -1.349 ----- RESID 73 (E): -9.385 -0.126 ----- 2.169 -1.215 ----- RESID 74 (H): 4.055 1.217 ----- -1.980 1.792 ----- RESID 75 (C): 14.040 -0.005 ----- -0.795 -0.453 ----- RESID 76 (T): 7.437 -0.051 ----- -1.553 -1.435 ----- RESID 77 (E): 0.274 -0.451 ----- -0.314 0.650 ----- RESID 78 (Q): 1.186 -0.236 ----- -0.271 -0.594 ----- RESID 79 (Y): -0.863 -0.085 ----- -0.274 0.369 ----- RESID 80 (H): -1.694 0.576 ----- -1.018 -1.727 ----- RESID 81 (I): -1.917 0.529 ----- -0.384 1.608 ----- RESID 82 (L): -0.587 -0.119 ----- -1.425 0.653 ----- RESID 83 (K): 0.415 -0.337 ----- 1.281 0.913 ----- RESID 84 (L): 7.533 0.229 ----- 0.183 -0.585 ----- RESID 85 (T): 7.401 0.188 ----- -1.485 1.397 ----- RESID 86 (S): -7.231 -0.090 ----- -1.322 -0.196 ----- RESID 87 (K): 1.516 0.115 ----- 0.760 2.533 ----- RESID 88 (E): -1.860 0.495 ----- -0.219 2.720 ----- RESID 89 (M): -5.235 0.103 ----- -0.382 0.937 ----- RESID 90 (K): -3.705 0.143 ----- -0.674 3.706 ----- RESID 91 (W): -2.653 0.423 ----- -3.309 4.293 ----- RESID 92 (E): -2.290 0.385 -0.701 -1.159 0.905 ----- RESID 93 (N): 3.583 -0.104 ----- -1.734 -0.899 ----- RESID 94 (A): 10.064 0.107 ----- -2.124 1.619 ----- RESID 95 (S): 0.046 -0.308 ----- -1.454 -0.497 ----- RESID 96 (P): ----- 0.030 ----- 0.235 0.239 ----- RESID 97 (K): 0.720 0.093 ----- -1.452 0.663 ----- RESID 98 (D): 2.907 -0.276 ----- 0.245 -0.608 ----- RESID 99 (G): -1.628 ----- ----- 0.177 ----- ----- RESID 100 (N): 1.333 0.178 0.263 0.269 -0.471 ----- RESID 101 (S): 2.124 0.066 1.102 -1.438 0.457 ----- RESID 102 (D): 6.691 -0.680 1.880 2.619 -0.676 ----- RESID 103 (K): -2.404 0.463 ----- 1.170 4.266 ----- RESID 104 (R): 0.802 -0.239 -0.865 0.475 2.424 ----- RESID 105 (L): -0.586 0.999 ----- -0.092 2.965 ----- RESID 106 (E): -3.022 0.374 ----- -0.587 4.606 ----- RESID 107 (K): 10.057 0.271 ----- -0.453 0.352 ----- RESID 108 (Y): 6.670 -0.198 ----- 1.167 1.558 ----- RESID 109 (N): -5.634 0.099 ----- -0.188 3.267 ----- DATA CS_STAT_INFO N RMS: 4.319 ppm Count: 102 Average Difference: -0.923 +/- 4.240 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 102 Average Difference: -0.046 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 6 Average Difference: 0.058 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 107 Average Difference: 0.178 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.862 ppm Count: 102 Average Difference: -0.505 +/- 1.801 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.520 4.520 4.860 -0.340 RESID 2 (D): CA 55.206 55.206 54.051 1.155 RESID 2 (D): CB 41.225 41.225 40.484 0.741 RESID 3 (E): N 119.869 119.869 121.251 -1.382 RESID 3 (E): HA 4.199 4.199 4.539 -0.340 RESID 3 (E): CA 57.029 57.029 56.680 0.349 RESID 3 (E): CB 29.820 29.820 30.003 -0.183 RESID 4 (D): N 119.650 119.650 124.599 -4.949 RESID 4 (D): HA 4.440 4.440 4.636 -0.196 RESID 4 (D): CA 55.118 55.118 54.007 1.111 RESID 4 (D): CB 41.245 41.245 40.916 0.329 RESID 5 (D): N 119.339 119.339 119.920 -0.581 RESID 5 (D): HA 4.630 4.630 4.356 0.274 RESID 5 (D): CA 53.761 53.761 55.410 -1.649 RESID 5 (D): CB 40.866 40.866 39.715 1.151 RESID 6 (K): N 121.265 121.265 118.293 2.972 RESID 6 (K): HA 4.217 4.217 4.603 -0.386 RESID 6 (K): CA 56.109 56.109 54.841 1.268 RESID 6 (K): CB 33.916 33.916 35.477 -1.561 RESID 7 (V): N 122.743 122.743 123.439 -0.696 RESID 7 (V): HA 4.051 4.051 4.188 -0.137 RESID 7 (V): CA 62.504 62.504 62.470 0.034 RESID 7 (V): CB 33.738 33.738 32.407 1.331 RESID 8 (E): N 129.254 129.254 126.403 2.851 RESID 8 (E): HA 4.604 4.604 4.553 0.051 RESID 8 (E): CA 54.083 54.083 55.476 -1.393 RESID 8 (E): CB 30.047 30.047 31.859 -1.812 RESID 9 (I): N 123.662 123.662 122.452 1.210 RESID 9 (I): HA 3.819 3.819 4.246 -0.427 RESID 9 (I): CA 63.426 63.426 64.482 -1.056 RESID 9 (I): CB 34.840 34.840 37.150 -2.310 RESID 10 (P): HA 4.338 4.338 4.358 -0.020 RESID 10 (P): CA 65.786 65.786 64.501 1.285 RESID 10 (P): CB 31.859 31.859 31.561 0.298 RESID 11 (Q): N 112.602 112.602 116.476 -3.874 RESID 11 (Q): HA 4.222 4.222 4.243 -0.021 RESID 11 (Q): C 176.461 176.461 177.012 -0.551 RESID 11 (Q): CA 55.805 55.805 57.176 -1.371 RESID 11 (Q): CB 27.861 27.861 28.514 -0.653 RESID 12 (L): N 119.555 119.555 120.123 -0.568 RESID 12 (L): HA 3.908 3.908 4.299 -0.391 RESID 12 (L): CA 58.115 58.115 57.365 0.750 RESID 12 (L): CB 43.303 43.303 42.224 1.079 RESID 13 (V): N 112.720 112.720 115.885 -3.165 RESID 13 (V): HA 3.752 3.752 3.956 -0.204 RESID 13 (V): CA 64.717 64.717 64.401 0.316 RESID 13 (V): CB 32.029 32.029 30.654 1.375 RESID 14 (G): N 116.042 116.042 107.116 8.926 RESID 14 (G): CA 43.751 43.751 44.934 -1.183 RESID 15 (K): N 120.788 120.788 117.981 2.807 RESID 15 (K): HA 5.185 5.185 4.280 0.905 RESID 15 (K): CA 55.797 55.797 56.172 -0.375 RESID 15 (K): CB 35.159 35.159 33.397 1.762 RESID 16 (W): N 123.983 123.983 119.377 4.606 RESID 16 (W): HA 4.915 4.915 4.986 -0.071 RESID 16 (W): CA 55.800 55.800 56.538 -0.738 RESID 16 (W): CB 34.179 34.179 33.403 0.776 RESID 17 (I): N 122.229 122.229 122.254 -0.025 RESID 17 (I): HA 4.892 4.892 5.030 -0.138 RESID 17 (I): CA 58.782 58.782 59.355 -0.573 RESID 17 (I): CB 40.584 40.584 41.691 -1.107 RESID 18 (V): N 126.326 126.326 127.133 -0.807 RESID 18 (V): HA 3.841 3.841 3.932 -0.091 RESID 18 (V): CA 64.643 64.643 61.831 2.812 RESID 18 (V): CB 31.568 31.568 30.999 0.569 RESID 19 (K): N 129.061 129.061 121.053 8.008 RESID 19 (K): HA 4.456 4.456 4.155 0.301 RESID 19 (K): CA 54.524 54.524 56.720 -2.196 RESID 19 (K): CB 33.173 33.173 31.378 1.795 RESID 20 (E): N 118.305 118.305 118.861 -0.556 RESID 20 (E): HA 4.390 4.390 4.590 -0.200 RESID 20 (E): CA 54.118 54.118 53.530 0.588 RESID 20 (E): CB 33.513 33.513 31.684 1.829 RESID 21 (P): HA 4.607 4.607 4.280 0.327 RESID 21 (P): CA 62.630 62.630 63.326 -0.696 RESID 21 (P): CB 34.790 34.790 32.392 2.398 RESID 22 (V): N 119.998 119.998 121.626 -1.628 RESID 22 (V): HA 4.017 4.017 4.019 -0.002 RESID 22 (V): CA 62.374 62.374 61.835 0.539 RESID 22 (V): CB 32.937 32.937 33.035 -0.098 RESID 23 (L): N 128.343 128.343 126.471 1.872 RESID 23 (L): HA 4.447 4.447 4.391 0.056 RESID 23 (L): CA 54.190 54.190 54.867 -0.677 RESID 23 (L): CB 42.828 42.828 42.066 0.761 RESID 24 (Q): N 117.971 117.971 118.029 -0.058 RESID 24 (Q): HA 4.260 4.260 4.193 0.067 RESID 24 (Q): CA 55.598 55.598 56.234 -0.636 RESID 24 (Q): CB 30.104 30.104 29.255 0.849 RESID 25 (D): N 117.501 117.501 120.673 -3.172 RESID 25 (D): HA 4.206 4.206 4.308 -0.102 RESID 25 (D): CA 55.769 55.769 56.812 -1.043 RESID 25 (D): CB 39.962 39.962 40.358 -0.396 RESID 26 (D): N 112.782 112.782 115.896 -3.114 RESID 26 (D): HA 4.335 4.335 4.609 -0.274 RESID 26 (D): CA 55.159 55.159 54.047 1.112 RESID 26 (D): CB 39.737 39.737 41.427 -1.690 RESID 27 (F): N 118.623 118.623 123.368 -4.745 RESID 27 (F): HA 4.427 4.427 4.448 -0.021 RESID 27 (F): CA 58.011 58.011 59.646 -1.635 RESID 27 (F): CB 40.533 40.533 38.434 2.099 RESID 28 (V): N 119.117 119.117 125.612 -6.495 RESID 28 (V): HA 4.500 4.500 4.553 -0.053 RESID 28 (V): CA 60.900 60.900 60.311 0.589 RESID 28 (V): CB 36.175 36.175 34.825 1.351 RESID 29 (T): N 124.304 124.304 120.587 3.717 RESID 29 (T): HA 5.212 5.212 5.426 -0.214 RESID 29 (T): CA 62.051 62.051 61.129 0.922 RESID 29 (T): CB 70.541 70.541 71.974 -1.433 RESID 30 (C): N 123.969 123.969 122.690 1.279 RESID 30 (C): HA 5.581 5.581 5.668 -0.087 RESID 30 (C): CA 56.066 56.066 56.856 -0.790 RESID 30 (C): CB 31.010 31.010 29.131 1.879 RESID 31 (Y): N 125.131 125.131 126.659 -1.528 RESID 31 (Y): HA 5.165 5.165 4.916 0.249 RESID 31 (Y): CA 57.270 57.270 56.308 0.962 RESID 31 (Y): CB 43.631 43.631 39.210 4.421 RESID 32 (T): N 118.682 118.682 120.137 -1.455 RESID 32 (T): HA 5.122 5.122 4.827 0.295 RESID 32 (T): CA 61.828 61.828 61.409 0.419 RESID 32 (T): CB 70.848 70.848 70.134 0.714 RESID 33 (F): N 123.161 123.161 124.884 -1.723 RESID 33 (F): HA 4.844 4.844 4.718 0.126 RESID 33 (F): CA 57.983 57.983 56.669 1.314 RESID 33 (F): CB 40.905 40.905 40.839 0.066 RESID 34 (N): N 119.699 119.699 117.474 2.225 RESID 34 (N): HA 5.355 5.355 4.976 0.379 RESID 34 (N): CA 52.483 52.483 51.892 0.591 RESID 34 (N): CB 41.443 41.443 41.623 -0.180 RESID 35 (A): N 128.044 128.044 120.854 7.190 RESID 35 (A): HA 4.167 4.167 4.383 -0.216 RESID 35 (A): CA 54.814 54.814 54.398 0.416 RESID 35 (A): CB 18.405 18.405 19.197 -0.792 RESID 36 (D): N 116.944 116.944 113.727 3.217 RESID 36 (D): HA 4.437 4.437 4.834 -0.397 RESID 36 (D): CA 53.395 53.395 55.052 -1.657 RESID 36 (D): CB 39.512 39.512 41.620 -2.108 RESID 37 (K): N 108.202 108.202 119.383 -11.181 RESID 37 (K): HA 3.264 3.264 4.413 -1.149 RESID 37 (K): CA 59.074 59.074 57.842 1.232 RESID 37 (K): CB 27.597 27.597 33.275 -5.678 RESID 38 (T): N 107.877 107.877 110.097 -2.220 RESID 38 (T): HA 5.403 5.403 4.914 0.489 RESID 38 (T): CA 61.011 61.011 60.828 0.183 RESID 38 (T): CB 72.829 72.829 71.396 1.433 RESID 39 (Y): N 117.837 117.837 120.208 -2.371 RESID 39 (Y): HA 5.714 5.714 4.553 1.161 RESID 39 (Y): CA 55.742 55.742 56.084 -0.342 RESID 39 (Y): CB 43.579 43.579 39.435 4.144 RESID 40 (E): N 118.677 118.677 119.188 -0.511 RESID 40 (E): HA 5.253 5.253 5.019 0.234 RESID 40 (E): CA 54.059 54.059 55.815 -1.756 RESID 40 (E): CB 34.955 34.955 32.722 2.233 RESID 41 (V): N 121.838 121.838 119.123 2.715 RESID 41 (V): HA 5.159 5.159 5.414 -0.255 RESID 41 (V): CA 59.540 59.540 59.060 0.480 RESID 41 (V): CB 35.324 35.324 35.716 -0.392 RESID 42 (Y): N 126.740 126.740 122.492 4.248 RESID 42 (Y): HA 4.815 4.815 4.910 -0.095 RESID 42 (Y): CA 56.841 56.841 58.323 -1.482 RESID 42 (Y): CB 42.293 42.293 40.517 1.776 RESID 43 (T): N 122.111 122.111 122.277 -0.166 RESID 43 (T): HA 5.126 5.126 5.120 0.006 RESID 43 (T): CA 60.915 60.915 62.126 -1.211 RESID 43 (T): CB 70.667 70.667 69.682 0.985 RESID 44 (G): N 112.123 112.123 116.278 -4.155 RESID 44 (G): CA 45.038 45.038 45.543 -0.505 RESID 45 (S): N 118.181 118.181 120.935 -2.754 RESID 45 (S): HA 4.736 4.736 5.174 -0.438 RESID 45 (S): CA 55.721 55.721 55.270 0.451 RESID 45 (S): CB 64.234 64.234 64.416 -0.182 RESID 46 (P): HA 4.278 4.278 4.385 -0.107 RESID 46 (P): CA 64.903 64.903 64.862 0.040 RESID 46 (P): CB 32.100 32.100 32.117 -0.017 RESID 47 (L): N 115.053 115.053 116.826 -1.773 RESID 47 (L): HA 4.276 4.276 4.553 -0.277 RESID 47 (L): CA 54.820 54.820 55.479 -0.659 RESID 47 (L): CB 42.497 42.497 43.050 -0.553 RESID 48 (S): N 114.930 114.930 111.639 3.291 RESID 48 (S): HA 4.418 4.418 4.439 -0.021 RESID 48 (S): CA 57.896 57.896 57.482 0.414 RESID 48 (S): CB 64.328 64.328 64.066 0.262 RESID 49 (N): N 121.801 121.801 118.307 3.494 RESID 49 (N): HA 4.683 4.683 3.389 1.294 RESID 49 (N): CA 53.247 53.247 52.568 0.680 RESID 49 (N): CB 39.147 39.147 38.878 0.269 RESID 50 (G): N 108.685 108.685 109.581 -0.896 RESID 50 (G): CA 45.049 45.049 45.517 -0.468 RESID 51 (V): N 121.162 121.162 120.830 0.332 RESID 51 (V): HA 4.394 4.394 4.523 -0.129 RESID 51 (V): CA 59.658 59.658 59.034 0.624 RESID 51 (V): CB 33.484 33.484 32.972 0.512 RESID 52 (P): HA 4.661 4.661 4.788 -0.127 RESID 52 (P): CA 62.893 62.893 62.225 0.668 RESID 52 (P): CB 32.896 32.896 32.968 -0.072 RESID 53 (F): N 123.537 123.537 122.577 0.960 RESID 53 (F): HA 4.578 4.578 4.277 0.301 RESID 53 (F): CA 57.762 57.762 57.819 -0.057 RESID 53 (F): CB 40.652 40.652 39.797 0.855 RESID 54 (R): N 124.570 124.570 128.617 -4.047 RESID 54 (R): HA 4.894 4.894 4.724 0.170 RESID 54 (R): CA 54.601 54.601 54.145 0.457 RESID 54 (R): CB 33.401 33.401 31.521 1.880 RESID 55 (G): N 107.998 107.998 109.740 -1.742 RESID 55 (G): CA 45.542 45.542 43.405 2.137 RESID 56 (T): N 114.021 114.021 114.742 -0.721 RESID 56 (T): HA 5.777 5.777 5.015 0.762 RESID 56 (T): CA 60.409 60.409 61.168 -0.759 RESID 56 (T): CB 72.641 72.641 71.592 1.049 RESID 57 (Y): N 115.684 115.684 123.121 -7.437 RESID 57 (Y): HA 6.256 6.256 6.058 0.198 RESID 57 (Y): CA 55.645 55.645 54.986 0.659 RESID 57 (Y): CB 43.352 43.352 41.570 1.782 RESID 58 (I): N 118.048 118.048 119.622 -1.574 RESID 58 (I): HA 4.355 4.355 4.073 0.282 RESID 58 (I): CA 60.009 60.009 60.317 -0.308 RESID 58 (I): CB 42.925 42.925 42.116 0.809 RESID 59 (I): N 124.887 124.887 122.841 2.046 RESID 59 (I): HA 5.004 5.004 4.474 0.530 RESID 59 (I): CA 58.275 58.275 59.594 -1.319 RESID 59 (I): CB 40.709 40.709 37.093 3.616 RESID 60 (S): N 122.768 122.768 120.867 1.901 RESID 60 (S): HA 4.835 4.835 4.508 0.327 RESID 60 (S): CA 55.735 55.735 57.780 -2.045 RESID 60 (S): CB 63.250 63.250 64.256 -1.006 RESID 61 (L): N 129.303 129.303 123.430 5.873 RESID 61 (L): HA 3.846 3.846 4.170 -0.324 RESID 61 (L): CA 58.659 58.659 56.670 1.989 RESID 61 (L): CB 41.962 41.962 42.184 -0.222 RESID 62 (D): N 118.454 118.454 118.203 0.251 RESID 62 (D): HA 4.303 4.303 4.391 -0.088 RESID 62 (D): CA 57.114 57.114 56.766 0.348 RESID 62 (D): CB 40.178 40.178 40.898 -0.720 RESID 63 (E): N 115.083 115.083 115.562 -0.479 RESID 63 (E): HA 4.231 4.231 4.338 -0.107 RESID 63 (E): CA 55.915 55.915 55.524 0.391 RESID 63 (E): CB 31.398 31.398 29.772 1.626 RESID 64 (K): N 117.578 117.578 116.721 0.857 RESID 65 (L): N 119.527 119.527 120.684 -1.157 RESID 65 (L): HA 5.150 5.150 4.328 0.822 RESID 65 (L): CA 53.355 53.355 53.709 -0.354 RESID 65 (L): CB 47.627 47.627 43.440 4.188 RESID 66 (I): N 123.527 123.527 127.637 -4.110 RESID 66 (I): HA 5.003 5.003 5.014 -0.011 RESID 66 (I): CA 58.348 58.348 59.251 -0.903 RESID 66 (I): CB 42.093 42.093 40.754 1.339 RESID 67 (K): N 125.168 125.168 128.103 -2.935 RESID 67 (K): HA 4.407 4.407 4.686 -0.279 RESID 67 (K): CA 55.282 55.282 54.461 0.821 RESID 67 (K): CB 36.248 36.248 35.546 0.702 RESID 68 (L): N 123.218 123.218 123.737 -0.519 RESID 68 (L): HA 4.798 4.798 5.093 -0.295 RESID 68 (L): CA 54.830 54.830 53.233 1.597 RESID 68 (L): CB 40.826 40.826 41.077 -0.251 RESID 69 (Y): N 119.751 119.751 123.089 -3.338 RESID 69 (Y): HA 5.424 5.424 4.591 0.833 RESID 69 (Y): CA 57.166 57.166 58.126 -0.960 RESID 69 (Y): CB 42.319 42.319 40.941 1.378 RESID 70 (D): N 120.335 120.335 118.306 2.029 RESID 70 (D): HA 5.042 5.042 4.647 0.395 RESID 70 (D): CA 52.428 52.428 52.657 -0.229 RESID 70 (D): CB 42.210 42.210 43.417 -1.207 RESID 71 (K): N 117.975 117.975 117.788 0.187 RESID 71 (K): HA 4.205 4.205 4.097 0.108 RESID 71 (K): CA 58.189 58.189 58.770 -0.582 RESID 71 (K): CB 32.224 32.224 31.866 0.357 RESID 72 (E): N 119.779 119.779 118.314 1.465 RESID 72 (E): HA 4.276 4.276 4.473 -0.197 RESID 72 (E): CA 55.823 55.823 55.983 -0.160 RESID 72 (E): CB 29.639 29.639 30.139 -0.500 RESID 73 (E): N 112.572 112.572 116.439 -3.867 RESID 73 (E): HA 3.606 3.606 4.205 -0.599 RESID 73 (E): CA 58.091 58.091 57.762 0.329 RESID 73 (E): CB 26.900 26.900 26.980 -0.080 RESID 74 (H): N 118.561 118.561 114.112 4.449 RESID 74 (H): HA 4.872 4.872 4.751 0.121 RESID 74 (H): CA 54.491 54.491 54.714 -0.223 RESID 74 (H): CB 28.650 28.650 30.023 -1.373 RESID 75 (C): N 126.459 126.459 116.585 9.874 RESID 75 (C): HA 4.050 4.050 3.930 0.120 RESID 75 (C): CA 58.539 58.539 58.320 0.219 RESID 75 (C): CB 26.305 26.305 24.545 1.760 RESID 76 (T): N 123.868 123.868 116.858 7.010 RESID 76 (T): HA 4.115 4.115 4.108 0.007 RESID 76 (T): CA 62.701 62.701 65.161 -2.460 RESID 76 (T): CB 68.451 68.451 69.720 -1.269 RESID 77 (E): N 120.185 120.185 117.487 2.698 RESID 77 (E): HA 4.175 4.175 4.483 -0.308 RESID 77 (E): CA 54.697 54.697 54.956 -0.259 RESID 77 (E): CB 34.100 34.100 32.796 1.304 RESID 78 (Q): N 118.401 118.401 119.557 -1.156 RESID 78 (Q): HA 4.697 4.697 4.841 -0.144 RESID 78 (Q): CA 53.933 53.933 53.726 0.207 RESID 78 (Q): CB 31.842 31.842 31.646 0.196 RESID 79 (Y): N 116.069 116.069 116.406 -0.337 RESID 79 (Y): HA 4.850 4.850 4.980 -0.130 RESID 79 (Y): CA 55.999 55.999 56.351 -0.352 RESID 79 (Y): CB 41.813 41.813 42.143 -0.330 RESID 80 (H): N 119.747 119.747 120.732 -0.985 RESID 80 (H): HA 5.173 5.173 4.547 0.626 RESID 80 (H): CA 55.121 55.121 55.452 -0.331 RESID 80 (H): CB 29.720 29.720 31.409 -1.689 RESID 81 (I): N 126.268 126.268 127.024 -0.756 RESID 81 (I): HA 4.220 4.220 3.740 0.480 RESID 81 (I): CA 61.739 61.739 61.456 0.283 RESID 81 (I): CB 38.354 38.354 35.668 2.686 RESID 82 (L): N 127.552 127.552 125.387 2.165 RESID 82 (L): HA 4.094 4.094 4.140 -0.046 RESID 82 (L): CA 55.392 55.392 56.773 -1.381 RESID 82 (L): CB 43.115 43.115 42.373 0.742 RESID 83 (K): N 115.809 115.809 117.912 -2.103 RESID 83 (K): HA 4.200 4.200 4.406 -0.206 RESID 83 (K): CA 55.693 55.693 55.149 0.544 RESID 83 (K): CB 36.922 36.922 33.053 3.869 RESID 84 (L): N 129.953 129.953 128.392 1.561 RESID 84 (L): HA 4.834 4.834 4.771 0.063 RESID 84 (L): CA 53.614 53.614 54.419 -0.805 RESID 84 (L): CB 43.767 43.767 44.108 -0.341 RESID 85 (T): N 119.648 119.648 115.973 3.675 RESID 85 (T): HA 4.897 4.897 4.930 -0.033 RESID 85 (T): CA 58.717 58.717 59.797 -1.079 RESID 85 (T): CB 72.356 72.356 70.959 1.397 RESID 86 (S): N 108.790 108.790 114.792 -6.002 RESID 86 (S): HA 4.165 4.165 4.305 -0.140 RESID 86 (S): CA 60.370 60.370 60.450 -0.080 RESID 86 (S): CB 63.258 63.258 62.789 0.469 RESID 87 (K): N 116.161 116.161 115.572 0.589 RESID 87 (K): HA 4.514 4.514 4.420 0.094 RESID 87 (K): CA 56.479 56.479 56.476 0.003 RESID 87 (K): CB 36.364 36.364 34.669 1.695 RESID 88 (E): N 119.485 119.485 120.820 -1.335 RESID 88 (E): HA 5.463 5.463 4.815 0.648 RESID 88 (E): CA 55.595 55.595 55.756 -0.161 RESID 88 (E): CB 35.601 35.601 33.741 1.860 RESID 89 (M): N 122.595 122.595 124.696 -2.101 RESID 89 (M): HA 4.940 4.940 4.872 0.068 RESID 89 (M): CA 53.785 53.785 54.258 -0.473 RESID 89 (M): CB 36.210 36.210 36.565 -0.355 RESID 90 (K): N 124.449 124.449 122.659 1.790 RESID 90 (K): HA 4.795 4.795 4.737 0.058 RESID 90 (K): CA 55.353 55.353 53.842 1.511 RESID 90 (K): CB 36.763 36.763 30.896 5.867 RESID 91 (W): N 125.457 125.457 123.969 1.488 RESID 91 (W): HA 5.514 5.514 4.677 0.837 RESID 91 (W): CA 52.510 52.510 57.157 -4.647 RESID 91 (W): CB 34.752 34.752 28.817 5.935 RESID 92 (E): N 123.111 123.111 126.507 -3.396 RESID 92 (E): HA 4.875 4.875 4.377 0.498 RESID 92 (E): C 176.109 176.109 177.201 -1.092 RESID 92 (E): CA 53.610 53.610 55.742 -2.132 RESID 92 (E): CB 33.384 33.384 32.374 1.010 RESID 93 (N): N 126.757 126.757 125.638 1.119 RESID 93 (N): HA 4.403 4.403 4.637 -0.234 RESID 93 (N): CA 54.992 54.992 56.476 -1.484 RESID 93 (N): CB 37.603 37.603 38.566 -0.963 RESID 94 (A): N 130.509 130.509 120.590 9.919 RESID 94 (A): HA 4.205 4.205 4.162 0.043 RESID 94 (A): CA 52.062 52.062 54.256 -2.194 RESID 94 (A): CB 19.010 19.010 17.397 1.613 RESID 95 (S): N 114.601 114.601 113.372 1.229 RESID 95 (S): HA 4.545 4.545 4.833 -0.288 RESID 95 (S): CA 54.544 54.544 55.592 -1.048 RESID 95 (S): CB 63.081 63.081 64.268 -1.187 RESID 96 (P): HA 4.304 4.304 4.284 0.020 RESID 96 (P): CA 64.589 64.589 64.183 0.406 RESID 96 (P): CB 32.258 32.258 32.123 0.135 RESID 97 (K): N 118.117 118.117 118.411 -0.294 RESID 97 (K): HA 4.148 4.148 4.063 0.085 RESID 97 (K): CA 57.447 57.447 58.724 -1.277 RESID 97 (K): CB 31.991 31.991 31.451 0.540 RESID 98 (D): N 119.820 119.820 116.544 3.276 RESID 98 (D): HA 4.325 4.325 4.665 -0.340 RESID 98 (D): CA 54.598 54.598 54.317 0.281 RESID 98 (D): CB 40.782 40.782 41.955 -1.173 RESID 99 (G): N 107.593 107.593 107.158 0.435 RESID 99 (G): CA 45.636 45.636 44.773 0.864 RESID 100 (N): N 119.859 119.859 119.435 0.424 RESID 100 (N): HA 4.720 4.720 4.652 0.068 RESID 100 (N): C 175.832 175.832 176.187 -0.355 RESID 100 (N): CA 53.853 53.853 54.023 -0.170 RESID 100 (N): CB 38.772 38.772 38.697 0.075 RESID 101 (S): N 117.380 117.380 114.904 2.476 RESID 101 (S): HA 4.533 4.533 4.557 -0.024 RESID 101 (S): C 175.075 175.075 174.251 0.824 RESID 101 (S): CA 57.658 57.658 58.172 -0.514 RESID 101 (S): CB 64.927 64.927 64.525 0.402 RESID 102 (D): N 123.193 123.193 116.661 6.532 RESID 102 (D): HA 4.606 4.606 5.185 -0.579 RESID 102 (D): C 177.297 177.297 176.011 1.286 RESID 102 (D): CA 55.558 55.558 53.050 2.508 RESID 102 (D): CB 40.668 40.668 41.541 -0.873 RESID 103 (K): N 117.188 117.188 119.167 -1.979 RESID 103 (K): HA 5.397 5.397 4.335 1.062 RESID 103 (K): CA 55.561 55.561 55.496 0.065 RESID 103 (K): CB 39.951 39.951 33.408 6.543 RESID 104 (R): N 122.088 122.088 120.385 1.703 RESID 104 (R): HA 4.808 4.808 4.721 0.087 RESID 104 (R): C 174.517 174.517 175.641 -1.124 RESID 104 (R): CA 55.684 55.684 54.462 1.222 RESID 104 (R): CB 33.949 33.949 31.193 2.756 RESID 105 (L): N 126.226 126.226 125.252 0.974 RESID 105 (L): HA 5.489 5.489 4.292 1.197 RESID 105 (L): CA 55.142 55.142 55.436 -0.294 RESID 105 (L): CB 45.852 45.852 41.169 4.683 RESID 106 (E): N 120.408 120.408 124.991 -4.583 RESID 106 (E): HA 5.345 5.345 4.700 0.645 RESID 106 (E): CA 54.248 54.248 55.056 -0.808 RESID 106 (E): CB 34.552 34.552 29.610 4.942 RESID 107 (K): N 127.864 127.864 117.944 9.920 RESID 107 (K): HA 3.474 3.474 3.444 0.030 RESID 107 (K): CA 56.904 56.904 57.644 -0.740 RESID 107 (K): CB 32.373 32.373 31.789 0.584 RESID 108 (Y): N 127.870 127.870 122.985 4.885 RESID 108 (Y): HA 4.441 4.441 4.540 -0.099 RESID 108 (Y): CA 57.519 57.519 58.528 -1.009 RESID 108 (Y): CB 40.123 40.123 38.548 1.575 RESID 109 (N): N 123.534 123.534 124.551 -1.017 RESID 109 (N): HA 4.576 4.576 4.697 -0.121 RESID 109 (N): CA 53.020 53.020 52.557 0.463 RESID 109 (N): CB 40.596 40.596 41.249 -0.653 N HA C CA CB H RESID 3 (E): -1.382 -0.340 ----- 0.349 -0.183 ----- RESID 4 (D): -4.949 -0.196 ----- 1.111 0.329 ----- RESID 5 (D): -0.581 0.274 ----- -1.649 1.151 ----- RESID 6 (K): 2.972 -0.386 ----- 1.268 -1.561 ----- RESID 7 (V): -0.696 -0.137 ----- 0.034 1.331 ----- RESID 8 (E): 2.851 0.051 ----- -1.393 -1.812 ----- RESID 9 (I): 1.210 -0.427 ----- -1.056 -2.310 ----- RESID 10 (P): ----- -0.020 ----- 1.285 0.298 ----- RESID 11 (Q): -3.874 -0.021 -0.551 -1.371 -0.653 ----- RESID 12 (L): -0.568 -0.391 ----- 0.750 1.079 ----- RESID 13 (V): -3.165 -0.204 ----- 0.316 1.375 ----- RESID 14 (G): 8.926 ----- ----- -1.183 ----- ----- RESID 15 (K): 2.807 0.905 ----- -0.375 1.762 ----- RESID 16 (W): 4.606 -0.071 ----- -0.738 0.776 ----- RESID 17 (I): -0.025 -0.138 ----- -0.573 -1.107 ----- RESID 18 (V): -0.807 -0.091 ----- 2.812 0.569 ----- RESID 19 (K): 8.008 0.301 ----- -2.196 1.795 ----- RESID 20 (E): -0.556 -0.200 ----- 0.588 1.829 ----- RESID 21 (P): ----- 0.327 ----- -0.696 2.398 ----- RESID 22 (V): -1.628 -0.002 ----- 0.539 -0.098 ----- RESID 23 (L): 1.872 0.056 ----- -0.677 0.761 ----- RESID 24 (Q): -0.058 0.067 ----- -0.636 0.849 ----- RESID 25 (D): -3.172 -0.102 ----- -1.043 -0.396 ----- RESID 26 (D): -3.114 -0.274 ----- 1.112 -1.690 ----- RESID 27 (F): -4.745 -0.021 ----- -1.635 2.099 ----- RESID 28 (V): -6.495 -0.053 ----- 0.589 1.351 ----- RESID 29 (T): 3.717 -0.214 ----- 0.922 -1.433 ----- RESID 30 (C): 1.279 -0.087 ----- -0.790 1.879 ----- RESID 31 (Y): -1.528 0.249 ----- 0.962 4.421 ----- RESID 32 (T): -1.455 0.295 ----- 0.419 0.714 ----- RESID 33 (F): -1.723 0.126 ----- 1.314 0.066 ----- RESID 34 (N): 2.225 0.379 ----- 0.591 -0.180 ----- RESID 35 (A): 7.190 -0.216 ----- 0.416 -0.792 ----- RESID 36 (D): 3.217 -0.397 ----- -1.657 -2.108 ----- RESID 37 (K): -11.181 -1.149 ----- 1.232 -5.678 ----- RESID 38 (T): -2.220 0.489 ----- 0.183 1.433 ----- RESID 39 (Y): -2.371 1.161 ----- -0.342 4.144 ----- RESID 40 (E): -0.511 0.234 ----- -1.756 2.233 ----- RESID 41 (V): 2.715 -0.255 ----- 0.480 -0.392 ----- RESID 42 (Y): 4.248 -0.095 ----- -1.482 1.776 ----- RESID 43 (T): -0.166 0.006 ----- -1.211 0.985 ----- RESID 44 (G): -4.155 ----- ----- -0.505 ----- ----- RESID 45 (S): -2.754 -0.438 ----- 0.451 -0.182 ----- RESID 46 (P): ----- -0.107 ----- 0.040 -0.017 ----- RESID 47 (L): -1.773 -0.277 ----- -0.659 -0.553 ----- RESID 48 (S): 3.291 -0.021 ----- 0.414 0.262 ----- RESID 49 (N): 3.494 1.294 ----- 0.680 0.269 ----- RESID 50 (G): -0.896 ----- ----- -0.468 ----- ----- RESID 51 (V): 0.332 -0.129 ----- 0.624 0.512 ----- RESID 52 (P): ----- -0.127 ----- 0.668 -0.072 ----- RESID 53 (F): 0.960 0.301 ----- -0.057 0.855 ----- RESID 54 (R): -4.047 0.170 ----- 0.457 1.880 ----- RESID 55 (G): -1.742 ----- ----- 2.137 ----- ----- RESID 56 (T): -0.721 0.762 ----- -0.759 1.049 ----- RESID 57 (Y): -7.437 0.198 ----- 0.659 1.782 ----- RESID 58 (I): -1.574 0.282 ----- -0.308 0.809 ----- RESID 59 (I): 2.046 0.530 ----- -1.319 3.616 ----- RESID 60 (S): 1.901 0.327 ----- -2.045 -1.006 ----- RESID 61 (L): 5.873 -0.324 ----- 1.989 -0.222 ----- RESID 62 (D): 0.251 -0.088 ----- 0.348 -0.720 ----- RESID 63 (E): -0.479 -0.107 ----- 0.391 1.626 ----- RESID 64 (K): 0.857 ----- ----- ----- ----- ----- RESID 65 (L): -1.157 0.822 ----- -0.354 4.188 ----- RESID 66 (I): -4.110 -0.011 ----- -0.903 1.339 ----- RESID 67 (K): -2.935 -0.279 ----- 0.821 0.702 ----- RESID 68 (L): -0.519 -0.295 ----- 1.597 -0.251 ----- RESID 69 (Y): -3.338 0.833 ----- -0.960 1.378 ----- RESID 70 (D): 2.029 0.395 ----- -0.229 -1.207 ----- RESID 71 (K): 0.187 0.108 ----- -0.582 0.357 ----- RESID 72 (E): 1.465 -0.197 ----- -0.160 -0.500 ----- RESID 73 (E): -3.867 -0.599 ----- 0.329 -0.080 ----- RESID 74 (H): 4.449 0.121 ----- -0.223 -1.373 ----- RESID 75 (C): 9.874 0.120 ----- 0.219 1.760 ----- RESID 76 (T): 7.010 0.007 ----- -2.460 -1.269 ----- RESID 77 (E): 2.698 -0.308 ----- -0.259 1.304 ----- RESID 78 (Q): -1.156 -0.144 ----- 0.207 0.196 ----- RESID 79 (Y): -0.337 -0.130 ----- -0.352 -0.330 ----- RESID 80 (H): -0.985 0.626 ----- -0.331 -1.689 ----- RESID 81 (I): -0.756 0.480 ----- 0.283 2.686 ----- RESID 82 (L): 2.165 -0.046 ----- -1.381 0.742 ----- RESID 83 (K): -2.103 -0.206 ----- 0.544 3.869 ----- RESID 84 (L): 1.561 0.063 ----- -0.805 -0.341 ----- RESID 85 (T): 3.675 -0.033 ----- -1.079 1.397 ----- RESID 86 (S): -6.002 -0.140 ----- -0.080 0.469 ----- RESID 87 (K): 0.589 0.094 ----- 0.003 1.695 ----- RESID 88 (E): -1.335 0.648 ----- -0.161 1.860 ----- RESID 89 (M): -2.101 0.068 ----- -0.473 -0.355 ----- RESID 90 (K): 1.790 0.058 ----- 1.511 5.867 ----- RESID 91 (W): 1.488 0.837 ----- -4.647 5.935 ----- RESID 92 (E): -3.396 0.498 -1.092 -2.132 1.010 ----- RESID 93 (N): 1.119 -0.234 ----- -1.484 -0.963 ----- RESID 94 (A): 9.919 0.043 ----- -2.194 1.613 ----- RESID 95 (S): 1.229 -0.288 ----- -1.048 -1.187 ----- RESID 96 (P): ----- 0.020 ----- 0.406 0.135 ----- RESID 97 (K): -0.294 0.085 ----- -1.277 0.540 ----- RESID 98 (D): 3.276 -0.340 ----- 0.281 -1.173 ----- RESID 99 (G): 0.435 ----- ----- 0.864 ----- ----- RESID 100 (N): 0.424 0.068 -0.355 -0.170 0.075 ----- RESID 101 (S): 2.476 -0.024 0.824 -0.514 0.402 ----- RESID 102 (D): 6.532 -0.579 1.286 2.508 -0.873 ----- RESID 103 (K): -1.979 1.062 ----- 0.065 6.543 ----- RESID 104 (R): 1.703 0.087 -1.124 1.222 2.756 ----- RESID 105 (L): 0.974 1.197 ----- -0.294 4.683 ----- RESID 106 (E): -4.583 0.645 ----- -0.808 4.942 ----- RESID 107 (K): 9.920 0.030 ----- -0.740 0.584 ----- RESID 108 (Y): 4.885 -0.099 ----- -1.009 1.575 ----- RESID 109 (N): -1.017 -0.121 ----- 0.463 -0.653 ----- DATA CS_STAT_INFO N RMS: 3.698 ppm Count: 102 Average Difference: -0.335 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 102 Average Difference: -0.062 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 6 Average Difference: 0.169 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 107 Average Difference: 0.160 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 2.005 ppm Count: 102 Average Difference: -0.745 +/- 1.870 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm