For BMRB entry 18733: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.590 4.590 4.756 -0.166 RESID 2 (N): CA 53.554 53.554 53.479 0.075 RESID 2 (N): CB 38.650 38.650 38.894 -0.244 RESID 3 (N): HA 4.526 4.526 5.009 -0.483 RESID 3 (N): CA 53.720 53.720 52.680 1.040 RESID 3 (N): CB 38.473 38.473 40.615 -2.142 RESID 4 (E): N 121.638 121.638 122.582 -0.944 RESID 4 (E): HA 4.086 4.086 4.261 -0.175 RESID 4 (E): CA 57.656 57.656 58.175 -0.519 RESID 4 (E): CB 29.649 29.649 29.992 -0.344 RESID 5 (N): N 118.543 118.543 116.921 1.622 RESID 5 (N): HA 4.531 4.531 4.826 -0.295 RESID 5 (N): CA 55.114 55.114 53.259 1.855 RESID 5 (N): CB 38.417 38.417 40.179 -1.762 RESID 6 (A): N 123.531 123.531 123.679 -0.148 RESID 6 (A): HA 4.057 4.057 4.149 -0.092 RESID 6 (A): CA 55.266 55.266 50.475 4.791 RESID 6 (A): CB 18.099 18.099 19.649 -1.550 RESID 7 (F): N 119.588 119.588 117.466 2.122 RESID 7 (F): HA 3.777 3.777 4.693 -0.916 RESID 7 (F): CA 61.179 61.179 54.239 6.940 RESID 7 (F): CB 38.947 38.947 36.012 2.935 RESID 8 (Y): N 116.300 116.300 123.271 -6.971 RESID 8 (Y): HA 4.007 4.007 4.137 -0.130 RESID 8 (Y): CA 61.117 61.117 62.952 -1.835 RESID 8 (Y): CB 37.370 37.370 37.359 0.010 RESID 9 (A): N 124.516 124.516 119.661 4.855 RESID 9 (A): HA 4.074 4.074 4.005 0.070 RESID 9 (A): CA 55.415 55.415 55.095 0.320 RESID 9 (A): CB 17.797 17.797 18.341 -0.544 RESID 10 (R): N 118.255 118.255 119.109 -0.854 RESID 10 (R): HA 3.857 3.857 4.103 -0.246 RESID 10 (R): CA 60.070 60.070 58.834 1.236 RESID 10 (R): CB 31.179 31.179 30.369 0.810 RESID 11 (A): N 119.258 119.258 121.918 -2.660 RESID 11 (A): HA 4.079 4.079 4.072 0.007 RESID 11 (A): CA 55.152 55.152 54.887 0.265 RESID 11 (A): CB 19.072 19.072 17.920 1.152 RESID 12 (T): N 114.669 114.669 114.122 0.547 RESID 12 (T): HA 3.761 3.761 4.014 -0.253 RESID 12 (T): CA 67.028 67.028 66.554 0.474 RESID 12 (T): CB 68.661 68.661 68.850 -0.189 RESID 13 (E): N 120.838 120.838 121.630 -0.792 RESID 13 (E): HA 3.782 3.782 4.123 -0.341 RESID 13 (E): CA 59.781 59.781 59.027 0.754 RESID 13 (E): CB 29.713 29.713 29.412 0.301 RESID 14 (L): N 119.831 119.831 120.310 -0.479 RESID 14 (L): HA 3.616 3.616 4.149 -0.533 RESID 14 (L): CA 58.363 58.363 58.050 0.313 RESID 14 (L): CB 42.109 42.109 41.371 0.738 RESID 15 (I): N 119.150 119.150 117.858 1.292 RESID 15 (I): HA 3.376 3.376 3.556 -0.180 RESID 15 (I): CA 66.274 66.274 64.698 1.576 RESID 15 (I): CB 38.343 38.343 37.376 0.967 RESID 16 (K): N 118.734 118.734 120.789 -2.055 RESID 16 (K): HA 3.808 3.808 4.072 -0.264 RESID 16 (K): CA 59.950 59.950 59.064 0.886 RESID 16 (K): CB 32.109 32.109 31.997 0.112 RESID 17 (L): N 121.376 121.376 119.959 1.417 RESID 17 (L): HA 4.017 4.017 4.170 -0.153 RESID 17 (L): CA 57.733 57.733 57.689 0.044 RESID 17 (L): CB 40.385 40.385 41.210 -0.825 RESID 18 (A): N 123.298 123.298 121.147 2.151 RESID 18 (A): HA 3.547 3.547 4.029 -0.482 RESID 18 (A): CA 55.031 55.031 54.868 0.163 RESID 18 (A): CB 17.716 17.716 18.375 -0.659 RESID 19 (N): N 114.581 114.581 116.444 -1.863 RESID 19 (N): HA 4.504 4.504 4.362 0.142 RESID 19 (N): CA 55.633 55.633 56.431 -0.798 RESID 19 (N): CB 37.683 37.683 38.414 -0.731 RESID 20 (Q): N 122.054 122.054 117.766 4.288 RESID 20 (Q): HA 3.959 3.959 4.438 -0.479 RESID 20 (Q): CA 58.913 58.913 58.315 0.598 RESID 20 (Q): CB 28.293 28.293 28.430 -0.137 RESID 21 (Q): N 120.962 120.962 118.125 2.837 RESID 21 (Q): HA 3.863 3.863 4.194 -0.331 RESID 21 (Q): CA 58.371 58.371 58.180 0.191 RESID 21 (Q): CB 27.603 27.603 28.469 -0.866 RESID 22 (N): N 114.486 114.486 117.121 -2.635 RESID 22 (N): HA 4.550 4.550 4.588 -0.038 RESID 22 (N): CA 53.545 53.545 53.630 -0.085 RESID 22 (N): CB 39.752 39.752 38.648 1.104 RESID 23 (Q): N 117.002 117.002 116.559 0.443 RESID 23 (Q): HA 4.121 4.121 4.177 -0.056 RESID 23 (Q): CA 56.336 56.336 56.548 -0.212 RESID 23 (Q): CB 28.367 28.367 28.797 -0.430 RESID 24 (N): N 117.868 117.868 118.558 -0.690 RESID 24 (N): HA 4.554 4.554 4.710 -0.156 RESID 24 (N): CA 53.550 53.550 53.236 0.314 RESID 24 (N): CB 38.856 38.856 39.408 -0.552 RESID 25 (T): N 115.612 115.612 120.152 -4.540 RESID 25 (T): HA 4.193 4.193 4.105 0.088 RESID 25 (T): CA 63.026 63.026 64.617 -1.591 RESID 25 (T): CB 69.388 69.388 69.026 0.362 RESID 26 (E): N 119.600 119.600 118.819 0.781 RESID 26 (E): HA 4.213 4.213 4.289 -0.076 RESID 26 (E): CA 56.803 56.803 56.072 0.731 RESID 26 (E): CB 29.566 29.566 29.255 0.311 RESID 27 (I): N 118.383 118.383 120.983 -2.600 RESID 27 (I): HA 4.320 4.320 4.286 0.034 RESID 27 (I): CA 59.638 59.638 59.113 0.525 RESID 27 (I): CB 39.531 39.531 38.169 1.362 RESID 28 (Q): N 122.321 122.321 124.395 -2.074 RESID 28 (Q): HA 4.593 4.593 4.425 0.168 RESID 28 (Q): CA 54.684 54.684 55.592 -0.908 RESID 28 (Q): CB 30.183 30.183 29.466 0.717 RESID 29 (T): N 119.517 119.517 118.647 0.870 RESID 29 (T): HA 3.916 3.916 3.974 -0.058 RESID 29 (T): CA 65.895 65.895 66.605 -0.710 RESID 29 (T): CB 68.708 68.708 68.390 0.318 RESID 30 (G): N 109.285 109.285 107.891 1.394 RESID 30 (G): CA 47.126 47.126 46.002 1.124 RESID 31 (E): N 120.940 120.940 121.777 -0.837 RESID 31 (E): HA 4.259 4.259 4.123 0.136 RESID 31 (E): CA 59.424 59.424 59.069 0.355 RESID 31 (E): CB 29.410 29.410 29.990 -0.580 RESID 32 (V): N 122.718 122.718 119.350 3.368 RESID 32 (V): HA 3.568 3.568 3.787 -0.219 RESID 32 (V): CA 66.122 66.122 65.882 0.240 RESID 32 (V): CB 31.157 31.157 31.701 -0.544 RESID 33 (S): N 114.886 114.886 116.393 -1.507 RESID 33 (S): HA 4.112 4.112 4.158 -0.046 RESID 33 (S): CA 62.119 62.119 61.865 0.253 RESID 33 (S): CB 63.293 63.293 62.651 0.642 RESID 34 (A): N 121.240 121.240 123.574 -2.334 RESID 34 (A): HA 4.505 4.505 4.243 0.262 RESID 34 (A): CA 55.790 55.790 54.792 0.998 RESID 34 (A): CB 18.845 18.845 18.179 0.666 RESID 35 (S): N 111.131 111.131 116.448 -5.317 RESID 35 (S): HA 3.420 3.420 4.344 -0.924 RESID 35 (S): CA 61.316 61.316 62.445 -1.129 RESID 35 (S): CB 62.547 62.547 63.181 -0.634 RESID 36 (F): N 127.676 127.676 123.102 4.574 RESID 36 (F): HA 4.490 4.490 4.222 0.268 RESID 36 (F): CA 57.592 57.592 61.503 -3.911 RESID 36 (F): CB 38.111 38.111 39.300 -1.189 RESID 37 (M): N 119.851 119.851 120.239 -0.388 RESID 37 (M): HA 3.859 3.859 4.180 -0.321 RESID 37 (M): CA 59.444 59.444 58.603 0.841 RESID 37 (M): CB 33.517 33.517 32.265 1.252 RESID 38 (W): N 121.153 121.153 120.725 0.428 RESID 38 (W): HA 3.981 3.981 4.230 -0.249 RESID 38 (W): CA 62.129 62.129 60.261 1.868 RESID 38 (W): CB 29.930 29.930 29.654 0.276 RESID 39 (A): N 119.518 119.518 122.263 -2.745 RESID 39 (A): HA 3.880 3.880 3.769 0.111 RESID 39 (A): CA 55.231 55.231 54.852 0.379 RESID 39 (A): CB 20.477 20.477 17.767 2.710 RESID 40 (L): N 116.794 116.794 119.875 -3.081 RESID 40 (L): HA 2.741 2.741 3.936 -1.195 RESID 40 (L): CA 56.979 56.979 56.993 -0.014 RESID 40 (L): CB 40.563 40.563 41.348 -0.785 RESID 41 (A): N 120.249 120.249 121.493 -1.244 RESID 41 (A): HA 3.663 3.663 3.915 -0.252 RESID 41 (A): CA 54.943 54.943 54.819 0.124 RESID 41 (A): CB 17.512 17.512 18.107 -0.595 RESID 42 (R): N 118.787 118.787 117.087 1.700 RESID 42 (R): HA 3.315 3.315 4.002 -0.687 RESID 42 (R): CA 60.027 60.027 58.297 1.730 RESID 42 (R): CB 29.084 29.084 30.348 -1.264 RESID 43 (Y): N 122.429 122.429 119.564 2.865 RESID 43 (Y): HA 3.956 3.956 4.088 -0.132 RESID 43 (Y): CA 63.225 63.225 60.923 2.302 RESID 43 (Y): CB 39.819 39.819 38.568 1.251 RESID 44 (N): N 116.736 116.736 117.294 -0.558 RESID 44 (N): HA 4.170 4.170 4.721 -0.551 RESID 44 (N): CA 56.267 56.267 54.372 1.895 RESID 44 (N): CB 37.894 37.894 38.437 -0.543 RESID 45 (A): N 124.950 124.950 122.498 2.452 RESID 45 (A): HA 3.862 3.862 4.246 -0.384 RESID 45 (A): CA 55.465 55.465 53.931 1.534 RESID 45 (A): CB 18.587 18.587 17.946 0.641 RESID 46 (W): N 119.686 119.686 120.652 -0.966 RESID 46 (W): HA 2.849 2.849 4.189 -1.340 RESID 46 (W): CA 60.783 60.783 60.465 0.318 RESID 46 (W): CB 26.470 26.470 28.841 -2.371 RESID 47 (F): N 121.090 121.090 116.149 4.941 RESID 47 (F): HA 2.939 2.939 4.316 -1.377 RESID 47 (F): CA 59.116 59.116 59.091 0.025 RESID 47 (F): CB 38.212 38.212 38.768 -0.556 RESID 48 (G): N 109.386 109.386 108.402 0.984 RESID 48 (G): CA 47.209 47.209 47.006 0.203 RESID 49 (S): N 118.098 118.098 113.976 4.122 RESID 49 (S): CA 62.016 62.016 59.542 2.474 RESID 49 (S): CB 63.411 63.411 63.310 0.101 RESID 50 (T): N 110.801 110.801 113.444 -2.643 RESID 50 (T): HA 3.851 3.851 4.494 -0.643 RESID 50 (T): CA 63.914 63.914 61.201 2.713 RESID 50 (T): CB 69.676 69.676 69.156 0.520 RESID 51 (S): N 115.249 115.249 116.770 -1.521 RESID 51 (S): HA 3.990 3.990 4.397 -0.407 RESID 51 (S): CA 59.360 59.360 60.590 -1.230 RESID 51 (S): CB 63.142 63.142 64.167 -1.025 RESID 52 (F): N 118.004 118.004 117.433 0.571 RESID 52 (F): HA 4.861 4.861 4.696 0.165 RESID 52 (F): CA 57.045 57.045 57.039 0.006 RESID 52 (F): CB 42.165 42.165 42.102 0.063 RESID 53 (E): N 119.224 119.224 119.539 -0.315 RESID 53 (E): HA 4.415 4.415 4.255 0.160 RESID 53 (E): CA 57.653 57.653 57.399 0.254 RESID 53 (E): CB 31.679 31.679 29.998 1.681 RESID 54 (T): N 105.230 105.230 110.475 -5.245 RESID 54 (T): HA 4.529 4.529 4.628 -0.099 RESID 54 (T): CA 58.360 58.360 60.077 -1.717 RESID 54 (T): CB 73.366 73.366 71.438 1.929 RESID 55 (K): N 122.509 122.509 123.493 -0.984 RESID 55 (K): HA 2.752 2.752 4.044 -1.292 RESID 55 (K): CA 58.567 58.567 59.158 -0.591 RESID 55 (K): CB 32.829 32.829 31.509 1.321 RESID 56 (E): N 117.867 117.867 119.617 -1.750 RESID 56 (E): HA 3.785 3.785 4.031 -0.246 RESID 56 (E): CA 60.334 60.334 59.962 0.372 RESID 56 (E): CB 28.185 28.185 28.910 -0.725 RESID 57 (Q): N 119.487 119.487 117.361 2.126 RESID 57 (Q): HA 3.788 3.788 3.928 -0.140 RESID 57 (Q): CA 58.056 58.056 57.481 0.575 RESID 57 (Q): CB 28.577 28.577 28.683 -0.106 RESID 58 (M): N 118.284 118.284 119.567 -1.283 RESID 58 (M): HA 2.029 2.029 4.281 -2.252 RESID 58 (M): CA 58.862 58.862 58.801 0.061 RESID 58 (M): CB 30.814 30.814 32.971 -2.157 RESID 59 (Q): N 116.663 116.663 119.760 -3.097 RESID 59 (Q): HA 3.578 3.578 4.008 -0.430 RESID 59 (Q): CA 59.361 59.361 58.877 0.484 RESID 59 (Q): CB 28.975 28.975 28.713 0.262 RESID 60 (A): N 119.084 119.084 120.482 -1.398 RESID 60 (A): HA 4.028 4.028 4.189 -0.161 RESID 60 (A): CA 54.245 54.245 54.206 0.039 RESID 60 (A): CB 18.161 18.161 18.419 -0.258 RESID 61 (K): N 115.215 115.215 116.381 -1.166 RESID 61 (K): HA 4.517 4.517 4.568 -0.051 RESID 61 (K): CA 54.188 54.188 55.219 -1.031 RESID 61 (K): CB 33.239 33.239 32.231 1.008 RESID 62 (K): N 122.199 122.199 119.693 2.506 RESID 62 (K): HA 3.582 3.582 3.954 -0.372 RESID 62 (K): CA 61.271 61.271 59.930 1.341 RESID 62 (K): CB 33.052 33.052 31.529 1.524 RESID 63 (Q): N 117.101 117.101 117.801 -0.700 RESID 63 (Q): HA 3.767 3.767 4.135 -0.368 RESID 63 (Q): CA 58.948 58.948 58.262 0.686 RESID 63 (Q): CB 27.823 27.823 27.955 -0.132 RESID 64 (E): N 119.459 119.459 118.124 1.335 RESID 64 (E): HA 4.035 4.035 4.161 -0.126 RESID 64 (E): CA 59.672 59.672 58.740 0.932 RESID 64 (E): CB 29.755 29.755 29.593 0.162 RESID 65 (M): N 118.493 118.493 115.904 2.589 RESID 65 (M): HA 4.077 4.077 4.275 -0.198 RESID 65 (M): CA 59.488 59.488 58.106 1.382 RESID 65 (M): CB 34.335 34.335 33.149 1.186 RESID 66 (M): N 117.848 117.848 118.520 -0.672 RESID 66 (M): HA 4.127 4.127 4.082 0.045 RESID 66 (M): CA 59.790 59.790 57.790 2.000 RESID 66 (M): CB 31.196 31.196 32.154 -0.958 RESID 67 (D): N 118.987 118.987 120.542 -1.555 RESID 67 (D): HA 4.283 4.283 4.348 -0.065 RESID 67 (D): CA 57.892 57.892 57.088 0.804 RESID 67 (D): CB 39.885 39.885 40.873 -0.988 RESID 68 (Y): N 119.790 119.790 116.591 3.199 RESID 68 (Y): HA 4.118 4.118 4.538 -0.420 RESID 68 (Y): CA 61.588 61.588 58.226 3.362 RESID 68 (Y): CB 37.806 37.806 38.377 -0.571 RESID 69 (Y): N 118.552 118.552 117.971 0.581 RESID 69 (Y): HA 4.057 4.057 4.528 -0.471 RESID 69 (Y): CA 62.536 62.536 57.991 4.545 RESID 69 (Y): CB 37.582 37.582 38.705 -1.123 RESID 70 (M): N 117.939 117.939 118.041 -0.102 RESID 70 (M): HA 4.489 4.489 4.273 0.216 RESID 70 (M): CA 58.947 58.947 58.517 0.430 RESID 70 (M): CB 31.380 31.380 32.644 -1.264 RESID 71 (D): N 120.118 120.118 118.156 1.962 RESID 71 (D): HA 4.390 4.390 4.542 -0.152 RESID 71 (D): CA 57.730 57.730 56.652 1.078 RESID 71 (D): CB 40.050 40.050 40.993 -0.943 RESID 72 (R): N 118.091 118.091 118.060 0.031 RESID 72 (R): HA 4.107 4.107 4.552 -0.445 RESID 72 (R): CA 58.260 58.260 56.328 1.932 RESID 72 (R): CB 31.091 31.091 30.030 1.061 RESID 73 (Y): N 121.878 121.878 115.945 5.933 RESID 73 (Y): HA 4.178 4.178 5.043 -0.866 RESID 73 (Y): CA 61.440 61.440 55.223 6.217 RESID 73 (Y): CB 38.677 38.677 38.309 0.367 RESID 74 (K): N 119.791 119.791 122.160 -2.369 RESID 74 (K): HA 3.564 3.564 3.790 -0.226 RESID 74 (K): CA 60.621 60.621 59.618 1.003 RESID 74 (K): CB 32.225 32.225 32.346 -0.122 RESID 75 (E): N 116.140 116.140 119.528 -3.388 RESID 75 (E): HA 4.004 4.004 4.105 -0.101 RESID 75 (E): CA 59.293 59.293 58.867 0.426 RESID 75 (E): CB 29.627 29.627 28.099 1.528 RESID 76 (M): N 119.200 119.200 118.055 1.145 RESID 76 (M): HA 4.250 4.250 4.380 -0.130 RESID 76 (M): CA 60.058 60.058 58.017 2.042 RESID 76 (M): CB 32.751 32.751 32.357 0.394 RESID 77 (L): N 125.191 125.191 120.454 4.737 RESID 77 (L): HA 3.703 3.703 4.030 -0.327 RESID 77 (L): CA 58.589 58.589 57.602 0.987 RESID 77 (L): CB 41.650 41.650 42.037 -0.387 RESID 78 (D): N 119.843 119.843 119.605 0.238 RESID 78 (D): HA 4.177 4.177 4.267 -0.090 RESID 78 (D): CA 58.584 58.584 56.942 1.642 RESID 78 (D): CB 42.352 42.352 40.769 1.583 RESID 79 (A): N 117.168 117.168 119.374 -2.206 RESID 79 (A): HA 4.077 4.077 4.223 -0.146 RESID 79 (A): CA 55.317 55.317 54.223 1.094 RESID 79 (A): CB 18.335 18.335 18.414 -0.079 RESID 80 (N): N 115.882 115.882 114.482 1.400 RESID 80 (N): HA 4.416 4.416 4.932 -0.516 RESID 80 (N): CA 57.791 57.791 53.880 3.910 RESID 80 (N): CB 40.251 40.251 39.553 0.698 RESID 81 (M): N 120.945 120.945 119.925 1.020 RESID 81 (M): HA 4.129 4.129 4.439 -0.310 RESID 81 (M): CA 58.954 58.954 57.874 1.080 RESID 81 (M): CB 31.937 31.937 32.337 -0.400 RESID 82 (E): N 116.578 116.578 118.621 -2.043 RESID 82 (E): HA 3.979 3.979 4.040 -0.061 RESID 82 (E): CA 59.214 59.214 59.533 -0.319 RESID 82 (E): CB 29.207 29.207 28.662 0.545 RESID 83 (D): N 119.199 119.199 118.148 1.051 RESID 83 (D): HA 4.399 4.399 4.305 0.094 RESID 83 (D): CA 57.554 57.554 56.874 0.680 RESID 83 (D): CB 42.088 42.088 40.500 1.588 RESID 84 (Y): N 117.904 117.904 116.167 1.737 RESID 84 (Y): HA 3.931 3.931 4.703 -0.772 RESID 84 (Y): CA 63.663 63.663 60.196 3.467 RESID 84 (Y): CB 39.134 39.134 39.666 -0.532 RESID 85 (I): N 116.362 116.362 119.012 -2.650 RESID 85 (I): HA 3.752 3.752 3.820 -0.068 RESID 85 (I): CA 66.287 66.287 64.810 1.477 RESID 85 (I): CB 38.815 38.815 38.258 0.556 RESID 86 (E): N 117.696 117.696 118.276 -0.580 RESID 86 (E): HA 3.896 3.896 4.212 -0.316 RESID 86 (E): CA 59.290 59.290 58.478 0.812 RESID 86 (E): CB 29.660 29.660 28.914 0.746 RESID 87 (N): N 113.943 113.943 115.753 -1.810 RESID 87 (N): HA 4.933 4.933 4.867 0.066 RESID 87 (N): CA 52.462 52.462 53.772 -1.310 RESID 87 (N): CB 38.847 38.847 39.661 -0.814 RESID 88 (F): N 123.733 123.733 122.957 0.776 RESID 88 (F): HA 4.141 4.141 4.290 -0.149 RESID 88 (F): CA 63.888 63.888 62.459 1.429 RESID 88 (F): CB 41.768 41.768 39.033 2.735 RESID 89 (D): N 117.257 117.257 117.938 -0.681 RESID 89 (D): HA 4.386 4.386 3.830 0.556 RESID 89 (D): CA 57.468 57.468 57.625 -0.157 RESID 89 (D): CB 39.886 39.886 40.563 -0.677 RESID 90 (H): N 121.385 121.385 118.438 2.947 RESID 90 (H): HA 4.294 4.294 4.139 0.155 RESID 90 (H): CA 59.081 59.081 59.349 -0.268 RESID 90 (H): CB 29.949 29.949 29.821 0.128 RESID 91 (Y): N 118.440 118.440 118.267 0.173 RESID 91 (Y): HA 4.192 4.192 4.482 -0.290 RESID 91 (Y): CA 59.618 59.618 60.792 -1.174 RESID 91 (Y): CB 36.860 36.860 38.084 -1.224 RESID 92 (R): N 119.028 119.028 120.329 -1.301 RESID 92 (R): HA 4.023 4.023 4.272 -0.249 RESID 92 (R): CA 57.308 57.308 58.114 -0.806 RESID 92 (R): CB 29.129 29.129 29.552 -0.423 RESID 93 (A): N 120.513 120.513 118.043 2.470 RESID 93 (A): HA 4.211 4.211 4.260 -0.049 RESID 93 (A): CA 53.603 53.603 53.217 0.386 RESID 93 (A): CB 18.864 18.864 19.303 -0.439 RESID 94 (T): N 108.668 108.668 108.420 0.248 RESID 94 (T): HA 4.249 4.249 4.322 -0.073 RESID 94 (T): CA 62.170 62.170 61.902 0.268 RESID 94 (T): CB 70.164 70.164 69.474 0.690 RESID 95 (Q): N 122.873 122.873 120.563 2.310 RESID 95 (Q): HA 4.288 4.288 4.531 -0.243 RESID 95 (Q): CA 56.073 56.073 55.197 0.876 RESID 95 (Q): CB 28.903 28.903 28.679 0.224 N HA C CA CB H RESID 3 (N): ----- -0.483 ----- 1.040 -2.142 ----- RESID 4 (E): -0.944 -0.175 ----- -0.519 -0.344 ----- RESID 5 (N): 1.622 -0.295 ----- 1.855 -1.762 ----- RESID 6 (A): -0.148 -0.092 ----- 4.791 -1.550 ----- RESID 7 (F): 2.122 -0.916 ----- 6.940 2.935 ----- RESID 8 (Y): -6.971 -0.130 ----- -1.835 0.010 ----- RESID 9 (A): 4.855 0.070 ----- 0.320 -0.544 ----- RESID 10 (R): -0.854 -0.246 ----- 1.236 0.810 ----- RESID 11 (A): -2.660 0.007 ----- 0.265 1.152 ----- RESID 12 (T): 0.547 -0.253 ----- 0.474 -0.189 ----- RESID 13 (E): -0.792 -0.341 ----- 0.754 0.301 ----- RESID 14 (L): -0.479 -0.533 ----- 0.313 0.738 ----- RESID 15 (I): 1.292 -0.180 ----- 1.576 0.967 ----- RESID 16 (K): -2.055 -0.264 ----- 0.886 0.112 ----- RESID 17 (L): 1.417 -0.153 ----- 0.044 -0.825 ----- RESID 18 (A): 2.151 -0.482 ----- 0.163 -0.659 ----- RESID 19 (N): -1.863 0.142 ----- -0.798 -0.731 ----- RESID 20 (Q): 4.288 -0.479 ----- 0.598 -0.137 ----- RESID 21 (Q): 2.837 -0.331 ----- 0.191 -0.866 ----- RESID 22 (N): -2.635 -0.038 ----- -0.085 1.104 ----- RESID 23 (Q): 0.443 -0.056 ----- -0.212 -0.430 ----- RESID 24 (N): -0.690 -0.156 ----- 0.314 -0.552 ----- RESID 25 (T): -4.540 0.088 ----- -1.591 0.362 ----- RESID 26 (E): 0.781 -0.076 ----- 0.731 0.311 ----- RESID 27 (I): -2.600 0.034 ----- 0.525 1.362 ----- RESID 28 (Q): -2.074 0.168 ----- -0.908 0.717 ----- RESID 29 (T): 0.870 -0.058 ----- -0.710 0.318 ----- RESID 30 (G): 1.394 ----- ----- 1.124 ----- ----- RESID 31 (E): -0.837 0.136 ----- 0.355 -0.580 ----- RESID 32 (V): 3.368 -0.219 ----- 0.240 -0.544 ----- RESID 33 (S): -1.507 -0.046 ----- 0.253 0.642 ----- RESID 34 (A): -2.334 0.262 ----- 0.998 0.666 ----- RESID 35 (S): -5.317 -0.924 ----- -1.129 -0.634 ----- RESID 36 (F): 4.574 0.268 ----- -3.911 -1.189 ----- RESID 37 (M): -0.388 -0.321 ----- 0.841 1.252 ----- RESID 38 (W): 0.428 -0.249 ----- 1.868 0.276 ----- RESID 39 (A): -2.745 0.111 ----- 0.379 2.710 ----- RESID 40 (L): -3.081 -1.195 ----- -0.014 -0.785 ----- RESID 41 (A): -1.244 -0.252 ----- 0.124 -0.595 ----- RESID 42 (R): 1.700 -0.687 ----- 1.730 -1.264 ----- RESID 43 (Y): 2.865 -0.132 ----- 2.302 1.251 ----- RESID 44 (N): -0.558 -0.551 ----- 1.895 -0.543 ----- RESID 45 (A): 2.452 -0.384 ----- 1.534 0.641 ----- RESID 46 (W): -0.966 -1.340 ----- 0.318 -2.371 ----- RESID 47 (F): 4.941 -1.377 ----- 0.025 -0.556 ----- RESID 48 (G): 0.984 ----- ----- 0.203 ----- ----- RESID 49 (S): 4.122 ----- ----- 2.474 0.101 ----- RESID 50 (T): -2.643 -0.643 ----- 2.713 0.520 ----- RESID 51 (S): -1.521 -0.407 ----- -1.230 -1.025 ----- RESID 52 (F): 0.571 0.165 ----- 0.006 0.063 ----- RESID 53 (E): -0.315 0.160 ----- 0.254 1.681 ----- RESID 54 (T): -5.245 -0.099 ----- -1.717 1.929 ----- RESID 55 (K): -0.984 -1.292 ----- -0.591 1.321 ----- RESID 56 (E): -1.750 -0.246 ----- 0.372 -0.725 ----- RESID 57 (Q): 2.126 -0.140 ----- 0.575 -0.106 ----- RESID 58 (M): -1.283 -2.252 ----- 0.061 -2.157 ----- RESID 59 (Q): -3.097 -0.430 ----- 0.484 0.262 ----- RESID 60 (A): -1.398 -0.161 ----- 0.039 -0.258 ----- RESID 61 (K): -1.166 -0.051 ----- -1.031 1.008 ----- RESID 62 (K): 2.506 -0.372 ----- 1.341 1.524 ----- RESID 63 (Q): -0.700 -0.368 ----- 0.686 -0.132 ----- RESID 64 (E): 1.335 -0.126 ----- 0.932 0.162 ----- RESID 65 (M): 2.589 -0.198 ----- 1.382 1.186 ----- RESID 66 (M): -0.672 0.045 ----- 2.000 -0.958 ----- RESID 67 (D): -1.555 -0.065 ----- 0.804 -0.988 ----- RESID 68 (Y): 3.199 -0.420 ----- 3.362 -0.571 ----- RESID 69 (Y): 0.581 -0.471 ----- 4.545 -1.123 ----- RESID 70 (M): -0.102 0.216 ----- 0.430 -1.264 ----- RESID 71 (D): 1.962 -0.152 ----- 1.078 -0.943 ----- RESID 72 (R): 0.031 -0.445 ----- 1.932 1.061 ----- RESID 73 (Y): 5.933 -0.866 ----- 6.217 0.367 ----- RESID 74 (K): -2.369 -0.226 ----- 1.003 -0.122 ----- RESID 75 (E): -3.388 -0.101 ----- 0.426 1.528 ----- RESID 76 (M): 1.145 -0.130 ----- 2.042 0.394 ----- RESID 77 (L): 4.737 -0.327 ----- 0.987 -0.387 ----- RESID 78 (D): 0.238 -0.090 ----- 1.642 1.583 ----- RESID 79 (A): -2.206 -0.146 ----- 1.094 -0.079 ----- RESID 80 (N): 1.400 -0.516 ----- 3.910 0.698 ----- RESID 81 (M): 1.020 -0.310 ----- 1.080 -0.400 ----- RESID 82 (E): -2.043 -0.061 ----- -0.319 0.545 ----- RESID 83 (D): 1.051 0.094 ----- 0.680 1.588 ----- RESID 84 (Y): 1.737 -0.772 ----- 3.467 -0.532 ----- RESID 85 (I): -2.650 -0.068 ----- 1.477 0.556 ----- RESID 86 (E): -0.580 -0.316 ----- 0.812 0.746 ----- RESID 87 (N): -1.810 0.066 ----- -1.310 -0.814 ----- RESID 88 (F): 0.776 -0.149 ----- 1.429 2.735 ----- RESID 89 (D): -0.681 0.556 ----- -0.157 -0.677 ----- RESID 90 (H): 2.947 0.155 ----- -0.268 0.128 ----- RESID 91 (Y): 0.173 -0.290 ----- -1.174 -1.224 ----- RESID 92 (R): -1.301 -0.249 ----- -0.806 -0.423 ----- RESID 93 (A): 2.470 -0.049 ----- 0.386 -0.439 ----- RESID 94 (T): 0.248 -0.073 ----- 0.268 0.690 ----- RESID 95 (Q): 2.310 -0.243 ----- 0.876 0.224 ----- DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 92 Average Difference: -0.037 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 93 Average Difference: 0.266 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.736 ppm Count: 94 Average Difference: -0.747 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 92 Average Difference: -0.064 +/- 1.049 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 (N): HA 4.590 4.590 4.727 -0.137 RESID 2 (N): CA 53.554 53.554 53.883 -0.329 RESID 2 (N): CB 38.650 38.650 38.948 -0.298 RESID 3 (N): HA 4.526 4.526 5.015 -0.489 RESID 3 (N): CA 53.720 53.720 52.870 0.850 RESID 3 (N): CB 38.473 38.473 39.834 -1.361 RESID 4 (E): N 121.638 121.638 126.282 -4.644 RESID 4 (E): HA 4.086 4.086 4.144 -0.058 RESID 4 (E): CA 57.656 57.656 59.291 -1.635 RESID 4 (E): CB 29.649 29.649 30.223 -0.574 RESID 5 (N): N 118.543 118.543 114.835 3.708 RESID 5 (N): HA 4.531 4.531 4.678 -0.147 RESID 5 (N): CA 55.114 55.114 53.124 1.990 RESID 5 (N): CB 38.417 38.417 40.426 -2.009 RESID 6 (A): N 123.531 123.531 122.365 1.166 RESID 6 (A): HA 4.057 4.057 4.114 -0.057 RESID 6 (A): CA 55.266 55.266 50.353 4.913 RESID 6 (A): CB 18.099 18.099 19.290 -1.190 RESID 7 (F): N 119.588 119.588 119.077 0.511 RESID 7 (F): HA 3.777 3.777 4.720 -0.943 RESID 7 (F): CA 61.179 61.179 53.918 7.261 RESID 7 (F): CB 38.947 38.947 35.762 3.185 RESID 8 (Y): N 116.300 116.300 123.106 -6.806 RESID 8 (Y): HA 4.007 4.007 4.041 -0.034 RESID 8 (Y): CA 61.117 61.117 62.858 -1.741 RESID 8 (Y): CB 37.370 37.370 36.941 0.429 RESID 9 (A): N 124.516 124.516 118.661 5.855 RESID 9 (A): HA 4.074 4.074 4.024 0.050 RESID 9 (A): CA 55.415 55.415 54.759 0.656 RESID 9 (A): CB 17.797 17.797 18.334 -0.537 RESID 10 (R): N 118.255 118.255 118.698 -0.443 RESID 10 (R): HA 3.857 3.857 4.089 -0.232 RESID 10 (R): CA 60.070 60.070 58.252 1.818 RESID 10 (R): CB 31.179 31.179 29.793 1.386 RESID 11 (A): N 119.258 119.258 121.035 -1.777 RESID 11 (A): HA 4.079 4.079 4.270 -0.191 RESID 11 (A): CA 55.152 55.152 54.370 0.782 RESID 11 (A): CB 19.072 19.072 17.977 1.095 RESID 12 (T): N 114.669 114.669 115.140 -0.471 RESID 12 (T): HA 3.761 3.761 4.035 -0.274 RESID 12 (T): CA 67.028 67.028 66.828 0.200 RESID 12 (T): CB 68.661 68.661 68.803 -0.142 RESID 13 (E): N 120.838 120.838 121.069 -0.231 RESID 13 (E): HA 3.782 3.782 4.252 -0.470 RESID 13 (E): CA 59.781 59.781 58.595 1.186 RESID 13 (E): CB 29.713 29.713 29.261 0.452 RESID 14 (L): N 119.831 119.831 121.120 -1.289 RESID 14 (L): HA 3.616 3.616 4.185 -0.569 RESID 14 (L): CA 58.363 58.363 57.901 0.462 RESID 14 (L): CB 42.109 42.109 41.395 0.714 RESID 15 (I): N 119.150 119.150 117.916 1.234 RESID 15 (I): HA 3.376 3.376 3.483 -0.107 RESID 15 (I): CA 66.274 66.274 64.824 1.450 RESID 15 (I): CB 38.343 38.343 37.393 0.950 RESID 16 (K): N 118.734 118.734 120.059 -1.325 RESID 16 (K): HA 3.808 3.808 4.007 -0.199 RESID 16 (K): CA 59.950 59.950 58.925 1.025 RESID 16 (K): CB 32.109 32.109 31.852 0.257 RESID 17 (L): N 121.376 121.376 119.449 1.927 RESID 17 (L): HA 4.017 4.017 4.107 -0.090 RESID 17 (L): CA 57.733 57.733 57.858 -0.125 RESID 17 (L): CB 40.385 40.385 41.089 -0.704 RESID 18 (A): N 123.298 123.298 119.979 3.319 RESID 18 (A): HA 3.547 3.547 4.051 -0.504 RESID 18 (A): CA 55.031 55.031 54.934 0.097 RESID 18 (A): CB 17.716 17.716 18.370 -0.654 RESID 19 (N): N 114.581 114.581 115.799 -1.218 RESID 19 (N): HA 4.504 4.504 4.501 0.003 RESID 19 (N): CA 55.633 55.633 55.706 -0.073 RESID 19 (N): CB 37.683 37.683 38.463 -0.780 RESID 20 (Q): N 122.054 122.054 117.929 4.125 RESID 20 (Q): HA 3.959 3.959 4.425 -0.466 RESID 20 (Q): CA 58.913 58.913 57.854 1.059 RESID 20 (Q): CB 28.293 28.293 28.872 -0.579 RESID 21 (Q): N 120.962 120.962 116.690 4.272 RESID 21 (Q): HA 3.863 3.863 4.317 -0.454 RESID 21 (Q): CA 58.371 58.371 57.781 0.590 RESID 21 (Q): CB 27.603 27.603 28.970 -1.367 RESID 22 (N): N 114.486 114.486 118.196 -3.710 RESID 22 (N): HA 4.550 4.550 4.595 -0.045 RESID 22 (N): CA 53.545 53.545 53.728 -0.184 RESID 22 (N): CB 39.752 39.752 38.590 1.162 RESID 23 (Q): N 117.002 117.002 116.218 0.784 RESID 23 (Q): HA 4.121 4.121 4.234 -0.113 RESID 23 (Q): CA 56.336 56.336 56.069 0.267 RESID 23 (Q): CB 28.367 28.367 28.712 -0.345 RESID 24 (N): N 117.868 117.868 119.484 -1.616 RESID 24 (N): HA 4.554 4.554 4.643 -0.089 RESID 24 (N): CA 53.550 53.550 53.405 0.145 RESID 24 (N): CB 38.856 38.856 38.805 0.051 RESID 25 (T): N 115.612 115.612 121.348 -5.736 RESID 25 (T): HA 4.193 4.193 3.983 0.210 RESID 25 (T): CA 63.026 63.026 65.382 -2.356 RESID 25 (T): CB 69.388 69.388 68.923 0.465 RESID 26 (E): N 119.600 119.600 118.235 1.365 RESID 26 (E): HA 4.213 4.213 4.223 -0.010 RESID 26 (E): CA 56.803 56.803 56.852 -0.049 RESID 26 (E): CB 29.566 29.566 29.570 -0.004 RESID 27 (I): N 118.383 118.383 121.968 -3.585 RESID 27 (I): HA 4.320 4.320 4.064 0.256 RESID 27 (I): CA 59.638 59.638 61.146 -1.508 RESID 27 (I): CB 39.531 39.531 38.618 0.913 RESID 28 (Q): N 122.321 122.321 123.996 -1.675 RESID 28 (Q): HA 4.593 4.593 4.442 0.151 RESID 28 (Q): CA 54.684 54.684 55.542 -0.858 RESID 28 (Q): CB 30.183 30.183 29.624 0.559 RESID 29 (T): N 119.517 119.517 117.013 2.504 RESID 29 (T): HA 3.916 3.916 4.027 -0.111 RESID 29 (T): CA 65.895 65.895 66.420 -0.525 RESID 29 (T): CB 68.708 68.708 68.554 0.154 RESID 30 (G): N 109.285 109.285 106.413 2.872 RESID 30 (G): CA 47.126 47.126 45.249 1.877 RESID 31 (E): N 120.940 120.940 119.854 1.086 RESID 31 (E): HA 4.259 4.259 4.364 -0.105 RESID 31 (E): CA 59.424 59.424 56.729 2.695 RESID 31 (E): CB 29.410 29.410 29.922 -0.512 RESID 32 (V): N 122.718 122.718 119.236 3.482 RESID 32 (V): HA 3.568 3.568 3.930 -0.362 RESID 32 (V): CA 66.122 66.122 64.758 1.363 RESID 32 (V): CB 31.157 31.157 31.835 -0.678 RESID 33 (S): N 114.886 114.886 116.873 -1.987 RESID 33 (S): HA 4.112 4.112 4.207 -0.095 RESID 33 (S): CA 62.119 62.119 61.558 0.561 RESID 33 (S): CB 63.293 63.293 62.745 0.548 RESID 34 (A): N 121.240 121.240 123.497 -2.257 RESID 34 (A): HA 4.505 4.505 4.287 0.218 RESID 34 (A): CA 55.790 55.790 54.788 1.002 RESID 34 (A): CB 18.845 18.845 18.164 0.681 RESID 35 (S): N 111.131 111.131 116.266 -5.135 RESID 35 (S): HA 3.420 3.420 4.306 -0.886 RESID 35 (S): CA 61.316 61.316 61.973 -0.657 RESID 35 (S): CB 62.547 62.547 63.220 -0.673 RESID 36 (F): N 127.676 127.676 123.124 4.552 RESID 36 (F): HA 4.490 4.490 4.243 0.247 RESID 36 (F): CA 57.592 57.592 61.413 -3.821 RESID 36 (F): CB 38.111 38.111 39.521 -1.410 RESID 37 (M): N 119.851 119.851 120.272 -0.421 RESID 37 (M): HA 3.859 3.859 4.138 -0.279 RESID 37 (M): CA 59.444 59.444 59.483 -0.039 RESID 37 (M): CB 33.517 33.517 32.814 0.703 RESID 38 (W): N 121.153 121.153 121.090 0.063 RESID 38 (W): HA 3.981 3.981 4.202 -0.221 RESID 38 (W): CA 62.129 62.129 60.739 1.390 RESID 38 (W): CB 29.930 29.930 29.732 0.198 RESID 39 (A): N 119.518 119.518 121.946 -2.428 RESID 39 (A): HA 3.880 3.880 3.952 -0.072 RESID 39 (A): CA 55.231 55.231 54.837 0.394 RESID 39 (A): CB 20.477 20.477 17.900 2.577 RESID 40 (L): N 116.794 116.794 119.671 -2.877 RESID 40 (L): HA 2.741 2.741 3.872 -1.131 RESID 40 (L): CA 56.979 56.979 56.914 0.065 RESID 40 (L): CB 40.563 40.563 41.296 -0.733 RESID 41 (A): N 120.249 120.249 122.048 -1.799 RESID 41 (A): HA 3.663 3.663 3.837 -0.174 RESID 41 (A): CA 54.943 54.943 55.112 -0.169 RESID 41 (A): CB 17.512 17.512 17.984 -0.472 RESID 42 (R): N 118.787 118.787 116.577 2.210 RESID 42 (R): HA 3.315 3.315 3.850 -0.535 RESID 42 (R): CA 60.027 60.027 58.471 1.556 RESID 42 (R): CB 29.084 29.084 30.147 -1.063 RESID 43 (Y): N 122.429 122.429 117.962 4.467 RESID 43 (Y): HA 3.956 3.956 4.240 -0.284 RESID 43 (Y): CA 63.225 63.225 60.598 2.627 RESID 43 (Y): CB 39.819 39.819 39.077 0.742 RESID 44 (N): N 116.736 116.736 117.949 -1.213 RESID 44 (N): HA 4.170 4.170 4.559 -0.389 RESID 44 (N): CA 56.267 56.267 54.869 1.398 RESID 44 (N): CB 37.894 37.894 38.204 -0.310 RESID 45 (A): N 124.950 124.950 120.660 4.290 RESID 45 (A): HA 3.862 3.862 4.467 -0.605 RESID 45 (A): CA 55.465 55.465 51.615 3.850 RESID 45 (A): CB 18.587 18.587 17.955 0.632 RESID 46 (W): N 119.686 119.686 120.009 -0.323 RESID 46 (W): HA 2.849 2.849 4.214 -1.365 RESID 46 (W): CA 60.783 60.783 58.952 1.831 RESID 46 (W): CB 26.470 26.470 29.235 -2.765 RESID 47 (F): N 121.090 121.090 116.586 4.504 RESID 47 (F): HA 2.939 2.939 4.372 -1.433 RESID 47 (F): CA 59.116 59.116 59.240 -0.124 RESID 47 (F): CB 38.212 38.212 39.330 -1.118 RESID 48 (G): N 109.386 109.386 107.538 1.848 RESID 48 (G): CA 47.209 47.209 46.812 0.397 RESID 49 (S): N 118.098 118.098 117.793 0.305 RESID 49 (S): CA 62.016 62.016 59.600 2.416 RESID 49 (S): CB 63.411 63.411 63.507 -0.096 RESID 50 (T): N 110.801 110.801 113.201 -2.400 RESID 50 (T): HA 3.851 3.851 4.197 -0.345 RESID 50 (T): CA 63.914 63.914 64.333 -0.419 RESID 50 (T): CB 69.676 69.676 68.616 1.060 RESID 51 (S): N 115.249 115.249 117.495 -2.246 RESID 51 (S): HA 3.990 3.990 4.189 -0.199 RESID 51 (S): CA 59.360 59.360 60.932 -1.572 RESID 51 (S): CB 63.142 63.142 64.094 -0.952 RESID 52 (F): N 118.004 118.004 116.214 1.790 RESID 52 (F): HA 4.861 4.861 4.698 0.163 RESID 52 (F): CA 57.045 57.045 57.097 -0.053 RESID 52 (F): CB 42.165 42.165 42.393 -0.228 RESID 53 (E): N 119.224 119.224 119.104 0.120 RESID 53 (E): HA 4.415 4.415 4.304 0.111 RESID 53 (E): CA 57.653 57.653 57.509 0.144 RESID 53 (E): CB 31.679 31.679 30.011 1.668 RESID 54 (T): N 105.230 105.230 111.123 -5.893 RESID 54 (T): HA 4.529 4.529 4.572 -0.043 RESID 54 (T): CA 58.360 58.360 60.339 -1.979 RESID 54 (T): CB 73.366 73.366 71.043 2.323 RESID 55 (K): N 122.509 122.509 123.878 -1.369 RESID 55 (K): HA 2.752 2.752 3.987 -1.235 RESID 55 (K): CA 58.567 58.567 59.333 -0.766 RESID 55 (K): CB 32.829 32.829 31.372 1.457 RESID 56 (E): N 117.867 117.867 118.752 -0.885 RESID 56 (E): HA 3.785 3.785 4.055 -0.270 RESID 56 (E): CA 60.334 60.334 59.410 0.924 RESID 56 (E): CB 28.185 28.185 28.795 -0.610 RESID 57 (Q): N 119.487 119.487 116.522 2.965 RESID 57 (Q): HA 3.788 3.788 3.962 -0.174 RESID 57 (Q): CA 58.056 58.056 56.755 1.301 RESID 57 (Q): CB 28.577 28.577 28.782 -0.205 RESID 58 (M): N 118.284 118.284 119.852 -1.568 RESID 58 (M): HA 2.029 2.029 4.288 -2.259 RESID 58 (M): CA 58.862 58.862 59.127 -0.265 RESID 58 (M): CB 30.814 30.814 33.106 -2.292 RESID 59 (Q): N 116.663 116.663 119.322 -2.659 RESID 59 (Q): HA 3.578 3.578 4.101 -0.523 RESID 59 (Q): CA 59.361 59.361 58.900 0.461 RESID 59 (Q): CB 28.975 28.975 28.557 0.418 RESID 60 (A): N 119.084 119.084 120.759 -1.675 RESID 60 (A): HA 4.028 4.028 4.227 -0.199 RESID 60 (A): CA 54.245 54.245 53.989 0.257 RESID 60 (A): CB 18.161 18.161 18.286 -0.125 RESID 61 (K): N 115.215 115.215 116.281 -1.066 RESID 61 (K): HA 4.517 4.517 4.663 -0.146 RESID 61 (K): CA 54.188 54.188 55.362 -1.174 RESID 61 (K): CB 33.239 33.239 32.927 0.312 RESID 62 (K): N 122.199 122.199 122.350 -0.151 RESID 62 (K): HA 3.582 3.582 3.958 -0.376 RESID 62 (K): CA 61.271 61.271 60.463 0.808 RESID 62 (K): CB 33.052 33.052 32.099 0.953 RESID 63 (Q): N 117.101 117.101 117.649 -0.548 RESID 63 (Q): HA 3.767 3.767 4.020 -0.253 RESID 63 (Q): CA 58.948 58.948 58.733 0.214 RESID 63 (Q): CB 27.823 27.823 27.864 -0.041 RESID 64 (E): N 119.459 119.459 120.804 -1.345 RESID 64 (E): HA 4.035 4.035 4.086 -0.051 RESID 64 (E): CA 59.672 59.672 59.197 0.475 RESID 64 (E): CB 29.755 29.755 29.093 0.662 RESID 65 (M): N 118.493 118.493 115.344 3.149 RESID 65 (M): HA 4.077 4.077 4.495 -0.418 RESID 65 (M): CA 59.488 59.488 58.029 1.460 RESID 65 (M): CB 34.335 34.335 32.693 1.642 RESID 66 (M): N 117.848 117.848 118.027 -0.179 RESID 66 (M): HA 4.127 4.127 4.094 0.033 RESID 66 (M): CA 59.790 59.790 58.413 1.377 RESID 66 (M): CB 31.196 31.196 32.574 -1.378 RESID 67 (D): N 118.987 118.987 120.047 -1.060 RESID 67 (D): HA 4.283 4.283 4.384 -0.101 RESID 67 (D): CA 57.892 57.892 57.406 0.486 RESID 67 (D): CB 39.885 39.885 41.322 -1.438 RESID 68 (Y): N 119.790 119.790 115.967 3.823 RESID 68 (Y): HA 4.118 4.118 4.507 -0.389 RESID 68 (Y): CA 61.588 61.588 58.224 3.364 RESID 68 (Y): CB 37.806 37.806 37.827 -0.021 RESID 69 (Y): N 118.552 118.552 119.807 -1.255 RESID 69 (Y): HA 4.057 4.057 3.832 0.225 RESID 69 (Y): CA 62.536 62.536 59.637 2.899 RESID 69 (Y): CB 37.582 37.582 37.664 -0.082 RESID 70 (M): N 117.939 117.939 117.474 0.465 RESID 70 (M): HA 4.489 4.489 4.167 0.322 RESID 70 (M): CA 58.947 58.947 58.515 0.432 RESID 70 (M): CB 31.380 31.380 32.488 -1.108 RESID 71 (D): N 120.118 120.118 119.048 1.070 RESID 71 (D): HA 4.390 4.390 4.751 -0.361 RESID 71 (D): CA 57.730 57.730 54.741 2.989 RESID 71 (D): CB 40.050 40.050 40.219 -0.169 RESID 72 (R): N 118.091 118.091 118.453 -0.362 RESID 72 (R): HA 4.107 4.107 4.654 -0.547 RESID 72 (R): CA 58.260 58.260 56.289 1.971 RESID 72 (R): CB 31.091 31.091 32.063 -0.973 RESID 73 (Y): N 121.878 121.878 115.661 6.217 RESID 73 (Y): HA 4.178 4.178 4.968 -0.790 RESID 73 (Y): CA 61.440 61.440 54.615 6.825 RESID 73 (Y): CB 38.677 38.677 38.289 0.387 RESID 74 (K): N 119.791 119.791 123.541 -3.750 RESID 74 (K): HA 3.564 3.564 3.673 -0.109 RESID 74 (K): CA 60.621 60.621 60.095 0.526 RESID 74 (K): CB 32.225 32.225 31.863 0.361 RESID 75 (E): N 116.140 116.140 117.053 -0.913 RESID 75 (E): HA 4.004 4.004 4.030 -0.026 RESID 75 (E): CA 59.293 59.293 59.189 0.104 RESID 75 (E): CB 29.627 29.627 28.820 0.807 RESID 76 (M): N 119.200 119.200 118.519 0.681 RESID 76 (M): HA 4.250 4.250 4.179 0.071 RESID 76 (M): CA 60.058 60.058 58.509 1.549 RESID 76 (M): CB 32.751 32.751 32.427 0.324 RESID 77 (L): N 125.191 125.191 119.209 5.982 RESID 77 (L): HA 3.703 3.703 3.964 -0.261 RESID 77 (L): CA 58.589 58.589 57.274 1.315 RESID 77 (L): CB 41.650 41.650 41.730 -0.080 RESID 78 (D): N 119.843 119.843 120.434 -0.591 RESID 78 (D): HA 4.177 4.177 4.343 -0.166 RESID 78 (D): CA 58.584 58.584 57.576 1.008 RESID 78 (D): CB 42.352 42.352 41.001 1.351 RESID 79 (A): N 117.168 117.168 121.342 -4.174 RESID 79 (A): HA 4.077 4.077 4.201 -0.124 RESID 79 (A): CA 55.317 55.317 54.186 1.131 RESID 79 (A): CB 18.335 18.335 18.595 -0.260 RESID 80 (N): N 115.882 115.882 113.965 1.917 RESID 80 (N): HA 4.416 4.416 4.913 -0.497 RESID 80 (N): CA 57.791 57.791 53.078 4.713 RESID 80 (N): CB 40.251 40.251 39.745 0.506 RESID 81 (M): N 120.945 120.945 119.832 1.113 RESID 81 (M): HA 4.129 4.129 4.497 -0.368 RESID 81 (M): CA 58.954 58.954 55.239 3.715 RESID 81 (M): CB 31.937 31.937 32.643 -0.706 RESID 82 (E): N 116.578 116.578 114.129 2.449 RESID 82 (E): HA 3.979 3.979 4.025 -0.046 RESID 82 (E): CA 59.214 59.214 58.424 0.790 RESID 82 (E): CB 29.207 29.207 28.688 0.519 RESID 83 (D): N 119.199 119.199 119.650 -0.451 RESID 83 (D): HA 4.399 4.399 4.297 0.102 RESID 83 (D): CA 57.554 57.554 57.380 0.174 RESID 83 (D): CB 42.088 42.088 40.748 1.340 RESID 84 (Y): N 117.904 117.904 117.252 0.652 RESID 84 (Y): HA 3.931 3.931 4.493 -0.562 RESID 84 (Y): CA 63.663 63.663 59.505 4.158 RESID 84 (Y): CB 39.134 39.134 38.018 1.116 RESID 85 (I): N 116.362 116.362 120.108 -3.746 RESID 85 (I): HA 3.752 3.752 3.839 -0.087 RESID 85 (I): CA 66.287 66.287 64.305 1.982 RESID 85 (I): CB 38.815 38.815 37.964 0.851 RESID 86 (E): N 117.696 117.696 118.689 -0.993 RESID 86 (E): HA 3.896 3.896 4.182 -0.286 RESID 86 (E): CA 59.290 59.290 59.070 0.220 RESID 86 (E): CB 29.660 29.660 29.398 0.262 RESID 87 (N): N 113.943 113.943 116.846 -2.903 RESID 87 (N): HA 4.933 4.933 4.964 -0.031 RESID 87 (N): CA 52.462 52.462 52.934 -0.472 RESID 87 (N): CB 38.847 38.847 39.444 -0.597 RESID 88 (F): N 123.733 123.733 122.470 1.263 RESID 88 (F): HA 4.141 4.141 4.397 -0.256 RESID 88 (F): CA 63.888 63.888 62.770 1.118 RESID 88 (F): CB 41.768 41.768 39.206 2.562 RESID 89 (D): N 117.257 117.257 117.457 -0.200 RESID 89 (D): HA 4.386 4.386 4.063 0.323 RESID 89 (D): CA 57.468 57.468 56.813 0.654 RESID 89 (D): CB 39.886 39.886 40.749 -0.863 RESID 90 (H): N 121.385 121.385 117.240 4.145 RESID 90 (H): HA 4.294 4.294 4.299 -0.005 RESID 90 (H): CA 59.081 59.081 59.345 -0.264 RESID 90 (H): CB 29.949 29.949 30.816 -0.867 RESID 91 (Y): N 118.440 118.440 120.081 -1.641 RESID 91 (Y): HA 4.192 4.192 4.493 -0.301 RESID 91 (Y): CA 59.618 59.618 61.500 -1.882 RESID 91 (Y): CB 36.860 36.860 38.307 -1.448 RESID 92 (R): N 119.028 119.028 118.426 0.602 RESID 92 (R): HA 4.023 4.023 3.954 0.069 RESID 92 (R): CA 57.308 57.308 58.160 -0.852 RESID 92 (R): CB 29.129 29.129 29.474 -0.345 RESID 93 (A): N 120.513 120.513 119.297 1.216 RESID 93 (A): HA 4.211 4.211 4.371 -0.160 RESID 93 (A): CA 53.603 53.603 53.462 0.141 RESID 93 (A): CB 18.864 18.864 19.894 -1.030 RESID 94 (T): N 108.668 108.668 109.570 -0.902 RESID 94 (T): HA 4.249 4.249 4.354 -0.105 RESID 94 (T): CA 62.170 62.170 61.099 1.071 RESID 94 (T): CB 70.164 70.164 69.240 0.924 RESID 95 (Q): N 122.873 122.873 120.356 2.517 RESID 95 (Q): HA 4.288 4.288 4.348 -0.060 RESID 95 (Q): CA 56.073 56.073 56.094 -0.021 RESID 95 (Q): CB 28.903 28.903 29.605 -0.702 N HA C CA CB H RESID 3 (N): ----- -0.489 ----- 0.850 -1.361 ----- RESID 4 (E): -4.644 -0.058 ----- -1.635 -0.574 ----- RESID 5 (N): 3.708 -0.147 ----- 1.990 -2.009 ----- RESID 6 (A): 1.166 -0.057 ----- 4.913 -1.190 ----- RESID 7 (F): 0.511 -0.943 ----- 7.261 3.185 ----- RESID 8 (Y): -6.806 -0.034 ----- -1.741 0.429 ----- RESID 9 (A): 5.855 0.050 ----- 0.656 -0.537 ----- RESID 10 (R): -0.443 -0.232 ----- 1.818 1.386 ----- RESID 11 (A): -1.777 -0.191 ----- 0.782 1.095 ----- RESID 12 (T): -0.471 -0.274 ----- 0.200 -0.142 ----- RESID 13 (E): -0.231 -0.470 ----- 1.186 0.452 ----- RESID 14 (L): -1.289 -0.569 ----- 0.462 0.714 ----- RESID 15 (I): 1.234 -0.107 ----- 1.450 0.950 ----- RESID 16 (K): -1.325 -0.199 ----- 1.025 0.257 ----- RESID 17 (L): 1.927 -0.090 ----- -0.125 -0.704 ----- RESID 18 (A): 3.319 -0.504 ----- 0.097 -0.654 ----- RESID 19 (N): -1.218 0.003 ----- -0.073 -0.780 ----- RESID 20 (Q): 4.125 -0.466 ----- 1.059 -0.579 ----- RESID 21 (Q): 4.272 -0.454 ----- 0.590 -1.367 ----- RESID 22 (N): -3.710 -0.045 ----- -0.184 1.162 ----- RESID 23 (Q): 0.784 -0.113 ----- 0.267 -0.345 ----- RESID 24 (N): -1.616 -0.089 ----- 0.145 0.051 ----- RESID 25 (T): -5.736 0.210 ----- -2.356 0.465 ----- RESID 26 (E): 1.365 -0.010 ----- -0.049 -0.004 ----- RESID 27 (I): -3.585 0.256 ----- -1.508 0.913 ----- RESID 28 (Q): -1.675 0.151 ----- -0.858 0.559 ----- RESID 29 (T): 2.504 -0.111 ----- -0.525 0.154 ----- RESID 30 (G): 2.872 ----- ----- 1.877 ----- ----- RESID 31 (E): 1.086 -0.105 ----- 2.695 -0.512 ----- RESID 32 (V): 3.482 -0.362 ----- 1.363 -0.678 ----- RESID 33 (S): -1.987 -0.095 ----- 0.561 0.548 ----- RESID 34 (A): -2.257 0.218 ----- 1.002 0.681 ----- RESID 35 (S): -5.135 -0.886 ----- -0.657 -0.673 ----- RESID 36 (F): 4.552 0.247 ----- -3.821 -1.410 ----- RESID 37 (M): -0.421 -0.279 ----- -0.039 0.703 ----- RESID 38 (W): 0.063 -0.221 ----- 1.390 0.198 ----- RESID 39 (A): -2.428 -0.072 ----- 0.394 2.577 ----- RESID 40 (L): -2.877 -1.131 ----- 0.065 -0.733 ----- RESID 41 (A): -1.799 -0.174 ----- -0.169 -0.472 ----- RESID 42 (R): 2.210 -0.535 ----- 1.556 -1.063 ----- RESID 43 (Y): 4.467 -0.284 ----- 2.627 0.742 ----- RESID 44 (N): -1.213 -0.389 ----- 1.398 -0.310 ----- RESID 45 (A): 4.290 -0.605 ----- 3.850 0.632 ----- RESID 46 (W): -0.323 -1.365 ----- 1.831 -2.765 ----- RESID 47 (F): 4.504 -1.433 ----- -0.124 -1.118 ----- RESID 48 (G): 1.848 ----- ----- 0.397 ----- ----- RESID 49 (S): 0.305 ----- ----- 2.416 -0.096 ----- RESID 50 (T): -2.400 -0.345 ----- -0.419 1.060 ----- RESID 51 (S): -2.246 -0.199 ----- -1.572 -0.952 ----- RESID 52 (F): 1.790 0.163 ----- -0.053 -0.228 ----- RESID 53 (E): 0.120 0.111 ----- 0.144 1.668 ----- RESID 54 (T): -5.893 -0.043 ----- -1.979 2.323 ----- RESID 55 (K): -1.369 -1.235 ----- -0.766 1.457 ----- RESID 56 (E): -0.885 -0.270 ----- 0.924 -0.610 ----- RESID 57 (Q): 2.965 -0.174 ----- 1.301 -0.205 ----- RESID 58 (M): -1.568 -2.259 ----- -0.265 -2.292 ----- RESID 59 (Q): -2.659 -0.523 ----- 0.461 0.418 ----- RESID 60 (A): -1.675 -0.199 ----- 0.257 -0.125 ----- RESID 61 (K): -1.066 -0.146 ----- -1.174 0.312 ----- RESID 62 (K): -0.151 -0.376 ----- 0.808 0.953 ----- RESID 63 (Q): -0.548 -0.253 ----- 0.214 -0.041 ----- RESID 64 (E): -1.345 -0.051 ----- 0.475 0.662 ----- RESID 65 (M): 3.149 -0.418 ----- 1.460 1.642 ----- RESID 66 (M): -0.179 0.033 ----- 1.377 -1.378 ----- RESID 67 (D): -1.060 -0.101 ----- 0.486 -1.438 ----- RESID 68 (Y): 3.823 -0.389 ----- 3.364 -0.021 ----- RESID 69 (Y): -1.255 0.225 ----- 2.899 -0.082 ----- RESID 70 (M): 0.465 0.322 ----- 0.432 -1.108 ----- RESID 71 (D): 1.070 -0.361 ----- 2.989 -0.169 ----- RESID 72 (R): -0.362 -0.547 ----- 1.971 -0.973 ----- RESID 73 (Y): 6.217 -0.790 ----- 6.825 0.387 ----- RESID 74 (K): -3.750 -0.109 ----- 0.526 0.361 ----- RESID 75 (E): -0.913 -0.026 ----- 0.104 0.807 ----- RESID 76 (M): 0.681 0.071 ----- 1.549 0.324 ----- RESID 77 (L): 5.982 -0.261 ----- 1.315 -0.080 ----- RESID 78 (D): -0.591 -0.166 ----- 1.008 1.351 ----- RESID 79 (A): -4.174 -0.124 ----- 1.131 -0.260 ----- RESID 80 (N): 1.917 -0.497 ----- 4.713 0.506 ----- RESID 81 (M): 1.113 -0.368 ----- 3.715 -0.706 ----- RESID 82 (E): 2.449 -0.046 ----- 0.790 0.519 ----- RESID 83 (D): -0.451 0.102 ----- 0.174 1.340 ----- RESID 84 (Y): 0.652 -0.562 ----- 4.158 1.116 ----- RESID 85 (I): -3.746 -0.087 ----- 1.982 0.851 ----- RESID 86 (E): -0.993 -0.286 ----- 0.220 0.262 ----- RESID 87 (N): -2.903 -0.031 ----- -0.472 -0.597 ----- RESID 88 (F): 1.263 -0.256 ----- 1.118 2.562 ----- RESID 89 (D): -0.200 0.323 ----- 0.654 -0.863 ----- RESID 90 (H): 4.145 -0.005 ----- -0.264 -0.867 ----- RESID 91 (Y): -1.641 -0.301 ----- -1.882 -1.448 ----- RESID 92 (R): 0.602 0.069 ----- -0.852 -0.345 ----- RESID 93 (A): 1.216 -0.160 ----- 0.141 -1.030 ----- RESID 94 (T): -0.902 -0.105 ----- 1.071 0.924 ----- RESID 95 (Q): 2.517 -0.060 ----- -0.021 -0.702 ----- DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 92 Average Difference: -0.051 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 93 Average Difference: 0.254 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.906 ppm Count: 94 Average Difference: -0.798 +/- 1.740 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 92 Average Difference: -0.030 +/- 1.059 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 (N): HA 4.590 4.590 4.705 -0.115 RESID 2 (N): CA 53.554 53.554 53.311 0.243 RESID 2 (N): CB 38.650 38.650 37.585 1.065 RESID 3 (N): HA 4.526 4.526 5.071 -0.545 RESID 3 (N): CA 53.720 53.720 53.309 0.411 RESID 3 (N): CB 38.473 38.473 40.019 -1.546 RESID 4 (E): N 121.638 121.638 123.542 -1.904 RESID 4 (E): HA 4.086 4.086 4.324 -0.238 RESID 4 (E): CA 57.656 57.656 58.785 -1.129 RESID 4 (E): CB 29.649 29.649 30.153 -0.504 RESID 5 (N): N 118.543 118.543 117.599 0.944 RESID 5 (N): HA 4.531 4.531 4.737 -0.206 RESID 5 (N): CA 55.114 55.114 53.203 1.911 RESID 5 (N): CB 38.417 38.417 38.821 -0.404 RESID 6 (A): N 123.531 123.531 120.832 2.699 RESID 6 (A): HA 4.057 4.057 4.127 -0.070 RESID 6 (A): CA 55.266 55.266 50.571 4.695 RESID 6 (A): CB 18.099 18.099 19.374 -1.275 RESID 7 (F): N 119.588 119.588 117.640 1.948 RESID 7 (F): HA 3.777 3.777 4.738 -0.961 RESID 7 (F): CA 61.179 61.179 54.554 6.625 RESID 7 (F): CB 38.947 38.947 35.784 3.163 RESID 8 (Y): N 116.300 116.300 123.469 -7.169 RESID 8 (Y): HA 4.007 4.007 4.125 -0.118 RESID 8 (Y): CA 61.117 61.117 62.762 -1.645 RESID 8 (Y): CB 37.370 37.370 36.797 0.573 RESID 9 (A): N 124.516 124.516 118.660 5.856 RESID 9 (A): HA 4.074 4.074 4.230 -0.156 RESID 9 (A): CA 55.415 55.415 54.065 1.350 RESID 9 (A): CB 17.797 17.797 18.325 -0.528 RESID 10 (R): N 118.255 118.255 117.967 0.288 RESID 10 (R): HA 3.857 3.857 4.253 -0.396 RESID 10 (R): CA 60.070 60.070 57.452 2.618 RESID 10 (R): CB 31.179 31.179 30.459 0.720 RESID 11 (A): N 119.258 119.258 121.801 -2.543 RESID 11 (A): HA 4.079 4.079 4.239 -0.160 RESID 11 (A): CA 55.152 55.152 54.667 0.485 RESID 11 (A): CB 19.072 19.072 17.966 1.105 RESID 12 (T): N 114.669 114.669 115.228 -0.559 RESID 12 (T): HA 3.761 3.761 3.943 -0.182 RESID 12 (T): CA 67.028 67.028 67.468 -0.439 RESID 12 (T): CB 68.661 68.661 68.745 -0.083 RESID 13 (E): N 120.838 120.838 120.562 0.276 RESID 13 (E): HA 3.782 3.782 4.240 -0.458 RESID 13 (E): CA 59.781 59.781 58.520 1.261 RESID 13 (E): CB 29.713 29.713 29.516 0.197 RESID 14 (L): N 119.831 119.831 120.777 -0.946 RESID 14 (L): HA 3.616 3.616 4.220 -0.604 RESID 14 (L): CA 58.363 58.363 57.895 0.468 RESID 14 (L): CB 42.109 42.109 41.559 0.550 RESID 15 (I): N 119.150 119.150 117.712 1.438 RESID 15 (I): HA 3.376 3.376 3.586 -0.210 RESID 15 (I): CA 66.274 66.274 64.846 1.428 RESID 15 (I): CB 38.343 38.343 37.292 1.051 RESID 16 (K): N 118.734 118.734 121.259 -2.525 RESID 16 (K): HA 3.808 3.808 4.069 -0.261 RESID 16 (K): CA 59.950 59.950 59.244 0.706 RESID 16 (K): CB 32.109 32.109 32.034 0.075 RESID 17 (L): N 121.376 121.376 119.754 1.622 RESID 17 (L): HA 4.017 4.017 4.202 -0.185 RESID 17 (L): CA 57.733 57.733 57.447 0.286 RESID 17 (L): CB 40.385 40.385 41.186 -0.801 RESID 18 (A): N 123.298 123.298 122.220 1.078 RESID 18 (A): HA 3.547 3.547 4.024 -0.477 RESID 18 (A): CA 55.031 55.031 55.126 -0.095 RESID 18 (A): CB 17.716 17.716 18.451 -0.736 RESID 19 (N): N 114.581 114.581 116.341 -1.760 RESID 19 (N): HA 4.504 4.504 4.507 -0.003 RESID 19 (N): CA 55.633 55.633 55.343 0.290 RESID 19 (N): CB 37.683 37.683 38.096 -0.413 RESID 20 (Q): N 122.054 122.054 119.175 2.879 RESID 20 (Q): HA 3.959 3.959 4.260 -0.301 RESID 20 (Q): CA 58.913 58.913 58.545 0.368 RESID 20 (Q): CB 28.293 28.293 28.804 -0.511 RESID 21 (Q): N 120.962 120.962 118.498 2.464 RESID 21 (Q): HA 3.863 3.863 4.201 -0.338 RESID 21 (Q): CA 58.371 58.371 58.286 0.085 RESID 21 (Q): CB 27.603 27.603 28.823 -1.220 RESID 22 (N): N 114.486 114.486 117.207 -2.721 RESID 22 (N): HA 4.550 4.550 4.598 -0.048 RESID 22 (N): CA 53.545 53.545 53.316 0.229 RESID 22 (N): CB 39.752 39.752 38.428 1.324 RESID 23 (Q): N 117.002 117.002 116.784 0.218 RESID 23 (Q): HA 4.121 4.121 4.279 -0.158 RESID 23 (Q): CA 56.336 56.336 56.061 0.275 RESID 23 (Q): CB 28.367 28.367 29.128 -0.761 RESID 24 (N): N 117.868 117.868 119.492 -1.624 RESID 24 (N): HA 4.554 4.554 4.688 -0.134 RESID 24 (N): CA 53.550 53.550 53.475 0.075 RESID 24 (N): CB 38.856 38.856 38.947 -0.091 RESID 25 (T): N 115.612 115.612 120.740 -5.128 RESID 25 (T): HA 4.193 4.193 4.086 0.107 RESID 25 (T): CA 63.026 63.026 64.598 -1.572 RESID 25 (T): CB 69.388 69.388 68.929 0.459 RESID 26 (E): N 119.600 119.600 118.682 0.918 RESID 26 (E): HA 4.213 4.213 4.289 -0.076 RESID 26 (E): CA 56.803 56.803 56.455 0.349 RESID 26 (E): CB 29.566 29.566 29.510 0.056 RESID 27 (I): N 118.383 118.383 122.263 -3.880 RESID 27 (I): HA 4.320 4.320 4.209 0.111 RESID 27 (I): CA 59.638 59.638 60.722 -1.084 RESID 27 (I): CB 39.531 39.531 39.065 0.466 RESID 28 (Q): N 122.321 122.321 124.835 -2.514 RESID 28 (Q): HA 4.593 4.593 4.430 0.163 RESID 28 (Q): CA 54.684 54.684 55.579 -0.895 RESID 28 (Q): CB 30.183 30.183 29.607 0.576 RESID 29 (T): N 119.517 119.517 117.046 2.471 RESID 29 (T): HA 3.916 3.916 4.051 -0.135 RESID 29 (T): CA 65.895 65.895 65.272 0.623 RESID 29 (T): CB 68.708 68.708 68.471 0.237 RESID 30 (G): N 109.285 109.285 109.503 -0.218 RESID 30 (G): CA 47.126 47.126 46.497 0.629 RESID 31 (E): N 120.940 120.940 121.051 -0.111 RESID 31 (E): HA 4.259 4.259 4.266 -0.007 RESID 31 (E): CA 59.424 59.424 58.115 1.309 RESID 31 (E): CB 29.410 29.410 29.307 0.103 RESID 32 (V): N 122.718 122.718 119.593 3.125 RESID 32 (V): HA 3.568 3.568 3.879 -0.311 RESID 32 (V): CA 66.122 66.122 65.598 0.524 RESID 32 (V): CB 31.157 31.157 31.910 -0.753 RESID 33 (S): N 114.886 114.886 116.704 -1.818 RESID 33 (S): HA 4.112 4.112 4.162 -0.050 RESID 33 (S): CA 62.119 62.119 61.843 0.276 RESID 33 (S): CB 63.293 63.293 62.848 0.445 RESID 34 (A): N 121.240 121.240 123.542 -2.302 RESID 34 (A): HA 4.505 4.505 4.205 0.300 RESID 34 (A): CA 55.790 55.790 55.112 0.678 RESID 34 (A): CB 18.845 18.845 18.212 0.633 RESID 35 (S): N 111.131 111.131 115.768 -4.637 RESID 35 (S): HA 3.420 3.420 4.331 -0.911 RESID 35 (S): CA 61.316 61.316 62.342 -1.026 RESID 35 (S): CB 62.547 62.547 63.125 -0.578 RESID 36 (F): N 127.676 127.676 123.278 4.398 RESID 36 (F): HA 4.490 4.490 4.253 0.237 RESID 36 (F): CA 57.592 57.592 61.360 -3.768 RESID 36 (F): CB 38.111 38.111 39.478 -1.367 RESID 37 (M): N 119.851 119.851 120.255 -0.404 RESID 37 (M): HA 3.859 3.859 4.133 -0.274 RESID 37 (M): CA 59.444 59.444 59.557 -0.113 RESID 37 (M): CB 33.517 33.517 32.775 0.742 RESID 38 (W): N 121.153 121.153 121.024 0.129 RESID 38 (W): HA 3.981 3.981 4.213 -0.232 RESID 38 (W): CA 62.129 62.129 60.483 1.646 RESID 38 (W): CB 29.930 29.930 29.729 0.201 RESID 39 (A): N 119.518 119.518 121.897 -2.379 RESID 39 (A): HA 3.880 3.880 3.902 -0.022 RESID 39 (A): CA 55.231 55.231 54.809 0.422 RESID 39 (A): CB 20.477 20.477 17.864 2.613 RESID 40 (L): N 116.794 116.794 119.724 -2.930 RESID 40 (L): HA 2.741 2.741 3.947 -1.206 RESID 40 (L): CA 56.979 56.979 56.795 0.184 RESID 40 (L): CB 40.563 40.563 41.328 -0.764 RESID 41 (A): N 120.249 120.249 121.995 -1.746 RESID 41 (A): HA 3.663 3.663 3.829 -0.166 RESID 41 (A): CA 54.943 54.943 55.069 -0.126 RESID 41 (A): CB 17.512 17.512 17.985 -0.473 RESID 42 (R): N 118.787 118.787 117.649 1.138 RESID 42 (R): HA 3.315 3.315 3.815 -0.500 RESID 42 (R): CA 60.027 60.027 58.803 1.224 RESID 42 (R): CB 29.084 29.084 30.061 -0.977 RESID 43 (Y): N 122.429 122.429 119.729 2.700 RESID 43 (Y): HA 3.956 3.956 4.347 -0.391 RESID 43 (Y): CA 63.225 63.225 61.185 2.039 RESID 43 (Y): CB 39.819 39.819 38.674 1.145 RESID 44 (N): N 116.736 116.736 116.980 -0.244 RESID 44 (N): HA 4.170 4.170 4.468 -0.298 RESID 44 (N): CA 56.267 56.267 55.197 1.070 RESID 44 (N): CB 37.894 37.894 38.157 -0.263 RESID 45 (A): N 124.950 124.950 122.047 2.903 RESID 45 (A): HA 3.862 3.862 4.301 -0.439 RESID 45 (A): CA 55.465 55.465 54.532 0.933 RESID 45 (A): CB 18.587 18.587 18.164 0.423 RESID 46 (W): N 119.686 119.686 120.610 -0.924 RESID 46 (W): HA 2.849 2.849 4.279 -1.430 RESID 46 (W): CA 60.783 60.783 58.624 2.159 RESID 46 (W): CB 26.470 26.470 28.662 -2.192 RESID 47 (F): N 121.090 121.090 116.669 4.421 RESID 47 (F): HA 2.939 2.939 4.635 -1.696 RESID 47 (F): CA 59.116 59.116 58.569 0.547 RESID 47 (F): CB 38.212 38.212 38.634 -0.422 RESID 48 (G): N 109.386 109.386 108.571 0.815 RESID 48 (G): CA 47.209 47.209 47.056 0.153 RESID 49 (S): N 118.098 118.098 114.507 3.591 RESID 49 (S): CA 62.016 62.016 60.305 1.711 RESID 49 (S): CB 63.411 63.411 63.217 0.194 RESID 50 (T): N 110.801 110.801 114.888 -4.087 RESID 50 (T): HA 3.851 3.851 4.444 -0.593 RESID 50 (T): CA 63.914 63.914 61.920 1.994 RESID 50 (T): CB 69.676 69.676 69.142 0.534 RESID 51 (S): N 115.249 115.249 117.617 -2.368 RESID 51 (S): HA 3.990 3.990 4.386 -0.396 RESID 51 (S): CA 59.360 59.360 60.892 -1.532 RESID 51 (S): CB 63.142 63.142 64.178 -1.036 RESID 52 (F): N 118.004 118.004 117.153 0.851 RESID 52 (F): HA 4.861 4.861 4.761 0.100 RESID 52 (F): CA 57.045 57.045 57.047 -0.003 RESID 52 (F): CB 42.165 42.165 42.057 0.108 RESID 53 (E): N 119.224 119.224 118.777 0.447 RESID 53 (E): HA 4.415 4.415 4.333 0.082 RESID 53 (E): CA 57.653 57.653 56.885 0.769 RESID 53 (E): CB 31.679 31.679 30.137 1.542 RESID 54 (T): N 105.230 105.230 112.538 -7.308 RESID 54 (T): HA 4.529 4.529 4.655 -0.126 RESID 54 (T): CA 58.360 58.360 60.568 -2.208 RESID 54 (T): CB 73.366 73.366 72.417 0.949 RESID 55 (K): N 122.509 122.509 122.355 0.154 RESID 55 (K): HA 2.752 2.752 4.100 -1.348 RESID 55 (K): CA 58.567 58.567 58.937 -0.370 RESID 55 (K): CB 32.829 32.829 32.102 0.727 RESID 56 (E): N 117.867 117.867 119.149 -1.282 RESID 56 (E): HA 3.785 3.785 4.079 -0.294 RESID 56 (E): CA 60.334 60.334 59.440 0.894 RESID 56 (E): CB 28.185 28.185 29.323 -1.138 RESID 57 (Q): N 119.487 119.487 118.371 1.116 RESID 57 (Q): HA 3.788 3.788 3.926 -0.138 RESID 57 (Q): CA 58.056 58.056 57.918 0.138 RESID 57 (Q): CB 28.577 28.577 28.681 -0.104 RESID 58 (M): N 118.284 118.284 120.333 -2.049 RESID 58 (M): HA 2.029 2.029 4.194 -2.165 RESID 58 (M): CA 58.862 58.862 58.752 0.110 RESID 58 (M): CB 30.814 30.814 32.799 -1.985 RESID 59 (Q): N 116.663 116.663 119.385 -2.722 RESID 59 (Q): HA 3.578 3.578 4.102 -0.524 RESID 59 (Q): CA 59.361 59.361 58.788 0.573 RESID 59 (Q): CB 28.975 28.975 28.638 0.337 RESID 60 (A): N 119.084 119.084 120.318 -1.234 RESID 60 (A): HA 4.028 4.028 4.243 -0.215 RESID 60 (A): CA 54.245 54.245 53.610 0.635 RESID 60 (A): CB 18.161 18.161 18.115 0.046 RESID 61 (K): N 115.215 115.215 116.992 -1.777 RESID 61 (K): HA 4.517 4.517 4.602 -0.085 RESID 61 (K): CA 54.188 54.188 55.513 -1.325 RESID 61 (K): CB 33.239 33.239 32.719 0.520 RESID 62 (K): N 122.199 122.199 120.679 1.520 RESID 62 (K): HA 3.582 3.582 3.964 -0.382 RESID 62 (K): CA 61.271 61.271 59.855 1.416 RESID 62 (K): CB 33.052 33.052 31.466 1.586 RESID 63 (Q): N 117.101 117.101 118.678 -1.577 RESID 63 (Q): HA 3.767 3.767 4.063 -0.296 RESID 63 (Q): CA 58.948 58.948 58.492 0.457 RESID 63 (Q): CB 27.823 27.823 27.772 0.051 RESID 64 (E): N 119.459 119.459 119.534 -0.075 RESID 64 (E): HA 4.035 4.035 4.120 -0.085 RESID 64 (E): CA 59.672 59.672 59.065 0.607 RESID 64 (E): CB 29.755 29.755 29.006 0.749 RESID 65 (M): N 118.493 118.493 115.902 2.591 RESID 65 (M): HA 4.077 4.077 4.525 -0.448 RESID 65 (M): CA 59.488 59.488 58.089 1.399 RESID 65 (M): CB 34.335 34.335 32.891 1.444 RESID 66 (M): N 117.848 117.848 118.788 -0.940 RESID 66 (M): HA 4.127 4.127 4.190 -0.063 RESID 66 (M): CA 59.790 59.790 58.609 1.181 RESID 66 (M): CB 31.196 31.196 32.346 -1.149 RESID 67 (D): N 118.987 118.987 120.111 -1.124 RESID 67 (D): HA 4.283 4.283 4.398 -0.115 RESID 67 (D): CA 57.892 57.892 57.702 0.190 RESID 67 (D): CB 39.885 39.885 41.149 -1.264 RESID 68 (Y): N 119.790 119.790 113.708 6.082 RESID 68 (Y): HA 4.118 4.118 4.612 -0.494 RESID 68 (Y): CA 61.588 61.588 57.634 3.954 RESID 68 (Y): CB 37.806 37.806 38.302 -0.496 RESID 69 (Y): N 118.552 118.552 118.741 -0.189 RESID 69 (Y): HA 4.057 4.057 3.841 0.216 RESID 69 (Y): CA 62.536 62.536 59.491 3.045 RESID 69 (Y): CB 37.582 37.582 38.015 -0.433 RESID 70 (M): N 117.939 117.939 117.698 0.241 RESID 70 (M): HA 4.489 4.489 4.065 0.424 RESID 70 (M): CA 58.947 58.947 58.767 0.180 RESID 70 (M): CB 31.380 31.380 32.367 -0.987 RESID 71 (D): N 120.118 120.118 115.832 4.286 RESID 71 (D): HA 4.390 4.390 4.874 -0.484 RESID 71 (D): CA 57.730 57.730 53.589 4.141 RESID 71 (D): CB 40.050 40.050 40.645 -0.595 RESID 72 (R): N 118.091 118.091 118.902 -0.811 RESID 72 (R): HA 4.107 4.107 4.354 -0.247 RESID 72 (R): CA 58.260 58.260 58.312 -0.052 RESID 72 (R): CB 31.091 31.091 31.428 -0.337 RESID 73 (Y): N 121.878 121.878 114.978 6.900 RESID 73 (Y): HA 4.178 4.178 4.795 -0.617 RESID 73 (Y): CA 61.440 61.440 53.934 7.506 RESID 73 (Y): CB 38.677 38.677 36.483 2.194 RESID 74 (K): N 119.791 119.791 122.496 -2.705 RESID 74 (K): HA 3.564 3.564 3.756 -0.192 RESID 74 (K): CA 60.621 60.621 60.535 0.086 RESID 74 (K): CB 32.225 32.225 32.342 -0.117 RESID 75 (E): N 116.140 116.140 117.365 -1.225 RESID 75 (E): HA 4.004 4.004 4.099 -0.095 RESID 75 (E): CA 59.293 59.293 58.759 0.534 RESID 75 (E): CB 29.627 29.627 28.669 0.959 RESID 76 (M): N 119.200 119.200 118.386 0.814 RESID 76 (M): HA 4.250 4.250 4.229 0.021 RESID 76 (M): CA 60.058 60.058 58.455 1.603 RESID 76 (M): CB 32.751 32.751 32.624 0.127 RESID 77 (L): N 125.191 125.191 120.484 4.707 RESID 77 (L): HA 3.703 3.703 4.048 -0.345 RESID 77 (L): CA 58.589 58.589 57.443 1.146 RESID 77 (L): CB 41.650 41.650 41.989 -0.338 RESID 78 (D): N 119.843 119.843 120.683 -0.840 RESID 78 (D): HA 4.177 4.177 4.332 -0.155 RESID 78 (D): CA 58.584 58.584 57.562 1.022 RESID 78 (D): CB 42.352 42.352 40.963 1.389 RESID 79 (A): N 117.168 117.168 120.223 -3.055 RESID 79 (A): HA 4.077 4.077 4.202 -0.125 RESID 79 (A): CA 55.317 55.317 53.834 1.483 RESID 79 (A): CB 18.335 18.335 18.692 -0.357 RESID 80 (N): N 115.882 115.882 114.885 0.997 RESID 80 (N): HA 4.416 4.416 4.920 -0.504 RESID 80 (N): CA 57.791 57.791 53.530 4.261 RESID 80 (N): CB 40.251 40.251 40.081 0.170 RESID 81 (M): N 120.945 120.945 119.080 1.865 RESID 81 (M): HA 4.129 4.129 4.605 -0.476 RESID 81 (M): CA 58.954 58.954 55.428 3.526 RESID 81 (M): CB 31.937 31.937 33.875 -1.938 RESID 82 (E): N 116.578 116.578 113.653 2.925 RESID 82 (E): HA 3.979 3.979 3.959 0.020 RESID 82 (E): CA 59.214 59.214 58.373 0.841 RESID 82 (E): CB 29.207 29.207 28.634 0.573 RESID 83 (D): N 119.199 119.199 119.128 0.071 RESID 83 (D): HA 4.399 4.399 4.397 0.002 RESID 83 (D): CA 57.554 57.554 57.271 0.283 RESID 83 (D): CB 42.088 42.088 40.815 1.273 RESID 84 (Y): N 117.904 117.904 116.540 1.364 RESID 84 (Y): HA 3.931 3.931 4.764 -0.833 RESID 84 (Y): CA 63.663 63.663 59.011 4.652 RESID 84 (Y): CB 39.134 39.134 38.333 0.801 RESID 85 (I): N 116.362 116.362 119.778 -3.416 RESID 85 (I): HA 3.752 3.752 3.457 0.295 RESID 85 (I): CA 66.287 66.287 64.108 2.179 RESID 85 (I): CB 38.815 38.815 37.882 0.933 RESID 86 (E): N 117.696 117.696 118.517 -0.821 RESID 86 (E): HA 3.896 3.896 4.118 -0.222 RESID 86 (E): CA 59.290 59.290 58.966 0.324 RESID 86 (E): CB 29.660 29.660 29.324 0.336 RESID 87 (N): N 113.943 113.943 116.432 -2.489 RESID 87 (N): HA 4.933 4.933 4.941 -0.008 RESID 87 (N): CA 52.462 52.462 53.028 -0.565 RESID 87 (N): CB 38.847 38.847 39.445 -0.598 RESID 88 (F): N 123.733 123.733 122.846 0.887 RESID 88 (F): HA 4.141 4.141 4.089 0.052 RESID 88 (F): CA 63.888 63.888 61.712 2.176 RESID 88 (F): CB 41.768 41.768 38.831 2.937 RESID 89 (D): N 117.257 117.257 117.981 -0.724 RESID 89 (D): HA 4.386 4.386 3.878 0.508 RESID 89 (D): CA 57.468 57.468 57.615 -0.147 RESID 89 (D): CB 39.886 39.886 40.433 -0.547 RESID 90 (H): N 121.385 121.385 119.281 2.104 RESID 90 (H): HA 4.294 4.294 4.105 0.189 RESID 90 (H): CA 59.081 59.081 59.293 -0.212 RESID 90 (H): CB 29.949 29.949 29.904 0.045 RESID 91 (Y): N 118.440 118.440 118.840 -0.400 RESID 91 (Y): HA 4.192 4.192 4.564 -0.372 RESID 91 (Y): CA 59.618 59.618 61.282 -1.664 RESID 91 (Y): CB 36.860 36.860 38.391 -1.531 RESID 92 (R): N 119.028 119.028 120.102 -1.074 RESID 92 (R): HA 4.023 4.023 4.396 -0.373 RESID 92 (R): CA 57.308 57.308 57.461 -0.153 RESID 92 (R): CB 29.129 29.129 29.451 -0.322 RESID 93 (A): N 120.513 120.513 117.593 2.920 RESID 93 (A): HA 4.211 4.211 4.266 -0.055 RESID 93 (A): CA 53.603 53.603 53.569 0.034 RESID 93 (A): CB 18.864 18.864 18.943 -0.079 RESID 94 (T): N 108.668 108.668 110.304 -1.636 RESID 94 (T): HA 4.249 4.249 4.205 0.044 RESID 94 (T): CA 62.170 62.170 63.771 -1.601 RESID 94 (T): CB 70.164 70.164 69.484 0.680 RESID 95 (Q): N 122.873 122.873 121.027 1.846 RESID 95 (Q): HA 4.288 4.288 4.504 -0.216 RESID 95 (Q): CA 56.073 56.073 55.117 0.956 RESID 95 (Q): CB 28.903 28.903 30.205 -1.302 N HA C CA CB H RESID 3 (N): ----- -0.545 ----- 0.411 -1.546 ----- RESID 4 (E): -1.904 -0.238 ----- -1.129 -0.504 ----- RESID 5 (N): 0.944 -0.206 ----- 1.911 -0.404 ----- RESID 6 (A): 2.699 -0.070 ----- 4.695 -1.275 ----- RESID 7 (F): 1.948 -0.961 ----- 6.625 3.163 ----- RESID 8 (Y): -7.169 -0.118 ----- -1.645 0.573 ----- RESID 9 (A): 5.856 -0.156 ----- 1.350 -0.528 ----- RESID 10 (R): 0.288 -0.396 ----- 2.618 0.720 ----- RESID 11 (A): -2.543 -0.160 ----- 0.485 1.105 ----- RESID 12 (T): -0.559 -0.182 ----- -0.439 -0.083 ----- RESID 13 (E): 0.276 -0.458 ----- 1.261 0.197 ----- RESID 14 (L): -0.946 -0.604 ----- 0.468 0.550 ----- RESID 15 (I): 1.438 -0.210 ----- 1.428 1.051 ----- RESID 16 (K): -2.525 -0.261 ----- 0.706 0.075 ----- RESID 17 (L): 1.622 -0.185 ----- 0.286 -0.801 ----- RESID 18 (A): 1.078 -0.477 ----- -0.095 -0.736 ----- RESID 19 (N): -1.760 -0.003 ----- 0.290 -0.413 ----- RESID 20 (Q): 2.879 -0.301 ----- 0.368 -0.511 ----- RESID 21 (Q): 2.464 -0.338 ----- 0.085 -1.220 ----- RESID 22 (N): -2.721 -0.048 ----- 0.229 1.324 ----- RESID 23 (Q): 0.218 -0.158 ----- 0.275 -0.761 ----- RESID 24 (N): -1.624 -0.134 ----- 0.075 -0.091 ----- RESID 25 (T): -5.128 0.107 ----- -1.572 0.459 ----- RESID 26 (E): 0.918 -0.076 ----- 0.349 0.056 ----- RESID 27 (I): -3.880 0.111 ----- -1.084 0.466 ----- RESID 28 (Q): -2.514 0.163 ----- -0.895 0.576 ----- RESID 29 (T): 2.471 -0.135 ----- 0.623 0.237 ----- RESID 30 (G): -0.218 ----- ----- 0.629 ----- ----- RESID 31 (E): -0.111 -0.007 ----- 1.309 0.103 ----- RESID 32 (V): 3.125 -0.311 ----- 0.524 -0.753 ----- RESID 33 (S): -1.818 -0.050 ----- 0.276 0.445 ----- RESID 34 (A): -2.302 0.300 ----- 0.678 0.633 ----- RESID 35 (S): -4.637 -0.911 ----- -1.026 -0.578 ----- RESID 36 (F): 4.398 0.237 ----- -3.768 -1.367 ----- RESID 37 (M): -0.404 -0.274 ----- -0.113 0.742 ----- RESID 38 (W): 0.129 -0.232 ----- 1.646 0.201 ----- RESID 39 (A): -2.379 -0.022 ----- 0.422 2.613 ----- RESID 40 (L): -2.930 -1.206 ----- 0.184 -0.764 ----- RESID 41 (A): -1.746 -0.166 ----- -0.126 -0.473 ----- RESID 42 (R): 1.138 -0.500 ----- 1.224 -0.977 ----- RESID 43 (Y): 2.700 -0.391 ----- 2.039 1.145 ----- RESID 44 (N): -0.244 -0.298 ----- 1.070 -0.263 ----- RESID 45 (A): 2.903 -0.439 ----- 0.933 0.423 ----- RESID 46 (W): -0.924 -1.430 ----- 2.159 -2.192 ----- RESID 47 (F): 4.421 -1.696 ----- 0.547 -0.422 ----- RESID 48 (G): 0.815 ----- ----- 0.153 ----- ----- RESID 49 (S): 3.591 ----- ----- 1.711 0.194 ----- RESID 50 (T): -4.087 -0.593 ----- 1.994 0.534 ----- RESID 51 (S): -2.368 -0.396 ----- -1.532 -1.036 ----- RESID 52 (F): 0.851 0.100 ----- -0.003 0.108 ----- RESID 53 (E): 0.447 0.082 ----- 0.769 1.542 ----- RESID 54 (T): -7.308 -0.126 ----- -2.208 0.949 ----- RESID 55 (K): 0.154 -1.348 ----- -0.370 0.727 ----- RESID 56 (E): -1.282 -0.294 ----- 0.894 -1.138 ----- RESID 57 (Q): 1.116 -0.138 ----- 0.138 -0.104 ----- RESID 58 (M): -2.049 -2.165 ----- 0.110 -1.985 ----- RESID 59 (Q): -2.722 -0.524 ----- 0.573 0.337 ----- RESID 60 (A): -1.234 -0.215 ----- 0.635 0.046 ----- RESID 61 (K): -1.777 -0.085 ----- -1.325 0.520 ----- RESID 62 (K): 1.520 -0.382 ----- 1.416 1.586 ----- RESID 63 (Q): -1.577 -0.296 ----- 0.457 0.051 ----- RESID 64 (E): -0.075 -0.085 ----- 0.607 0.749 ----- RESID 65 (M): 2.591 -0.448 ----- 1.399 1.444 ----- RESID 66 (M): -0.940 -0.063 ----- 1.181 -1.149 ----- RESID 67 (D): -1.124 -0.115 ----- 0.190 -1.264 ----- RESID 68 (Y): 6.082 -0.494 ----- 3.954 -0.496 ----- RESID 69 (Y): -0.189 0.216 ----- 3.045 -0.433 ----- RESID 70 (M): 0.241 0.424 ----- 0.180 -0.987 ----- RESID 71 (D): 4.286 -0.484 ----- 4.141 -0.595 ----- RESID 72 (R): -0.811 -0.247 ----- -0.052 -0.337 ----- RESID 73 (Y): 6.900 -0.617 ----- 7.506 2.194 ----- RESID 74 (K): -2.705 -0.192 ----- 0.086 -0.117 ----- RESID 75 (E): -1.225 -0.095 ----- 0.534 0.959 ----- RESID 76 (M): 0.814 0.021 ----- 1.603 0.127 ----- RESID 77 (L): 4.707 -0.345 ----- 1.146 -0.338 ----- RESID 78 (D): -0.840 -0.155 ----- 1.022 1.389 ----- RESID 79 (A): -3.055 -0.125 ----- 1.483 -0.357 ----- RESID 80 (N): 0.997 -0.504 ----- 4.261 0.170 ----- RESID 81 (M): 1.865 -0.476 ----- 3.526 -1.938 ----- RESID 82 (E): 2.925 0.020 ----- 0.841 0.573 ----- RESID 83 (D): 0.071 0.002 ----- 0.283 1.273 ----- RESID 84 (Y): 1.364 -0.833 ----- 4.652 0.801 ----- RESID 85 (I): -3.416 0.295 ----- 2.179 0.933 ----- RESID 86 (E): -0.821 -0.222 ----- 0.324 0.336 ----- RESID 87 (N): -2.489 -0.008 ----- -0.565 -0.598 ----- RESID 88 (F): 0.887 0.052 ----- 2.176 2.937 ----- RESID 89 (D): -0.724 0.508 ----- -0.147 -0.547 ----- RESID 90 (H): 2.104 0.189 ----- -0.212 0.045 ----- RESID 91 (Y): -0.400 -0.372 ----- -1.664 -1.531 ----- RESID 92 (R): -1.074 -0.373 ----- -0.153 -0.322 ----- RESID 93 (A): 2.920 -0.055 ----- 0.034 -0.079 ----- RESID 94 (T): -1.636 0.044 ----- -1.601 0.680 ----- RESID 95 (Q): 1.846 -0.216 ----- 0.956 -1.302 ----- DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 92 Average Difference: 0.042 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 93 Average Difference: 0.271 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.861 ppm Count: 94 Average Difference: -0.775 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 92 Average Difference: -0.063 +/- 1.018 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 (N): HA 4.590 4.590 4.754 -0.164 RESID 2 (N): CA 53.554 53.554 53.662 -0.108 RESID 2 (N): CB 38.650 38.650 38.820 -0.170 RESID 3 (N): HA 4.526 4.526 4.958 -0.432 RESID 3 (N): CA 53.720 53.720 52.569 1.151 RESID 3 (N): CB 38.473 38.473 39.631 -1.158 RESID 4 (E): N 121.638 121.638 121.127 0.511 RESID 4 (E): HA 4.086 4.086 4.083 0.003 RESID 4 (E): CA 57.656 57.656 59.070 -1.414 RESID 4 (E): CB 29.649 29.649 30.208 -0.559 RESID 5 (N): N 118.543 118.543 116.042 2.501 RESID 5 (N): HA 4.531 4.531 4.689 -0.158 RESID 5 (N): CA 55.114 55.114 53.042 2.072 RESID 5 (N): CB 38.417 38.417 39.459 -1.042 RESID 6 (A): N 123.531 123.531 123.086 0.445 RESID 6 (A): HA 4.057 4.057 4.160 -0.103 RESID 6 (A): CA 55.266 55.266 50.275 4.991 RESID 6 (A): CB 18.099 18.099 19.495 -1.396 RESID 7 (F): N 119.588 119.588 117.798 1.790 RESID 7 (F): HA 3.777 3.777 4.688 -0.911 RESID 7 (F): CA 61.179 61.179 54.323 6.856 RESID 7 (F): CB 38.947 38.947 35.918 3.029 RESID 8 (Y): N 116.300 116.300 123.172 -6.872 RESID 8 (Y): HA 4.007 4.007 4.083 -0.076 RESID 8 (Y): CA 61.117 61.117 62.925 -1.808 RESID 8 (Y): CB 37.370 37.370 36.946 0.424 RESID 9 (A): N 124.516 124.516 118.867 5.649 RESID 9 (A): HA 4.074 4.074 4.174 -0.100 RESID 9 (A): CA 55.415 55.415 54.461 0.954 RESID 9 (A): CB 17.797 17.797 18.244 -0.447 RESID 10 (R): N 118.255 118.255 118.158 0.097 RESID 10 (R): HA 3.857 3.857 4.497 -0.640 RESID 10 (R): CA 60.070 60.070 57.353 2.717 RESID 10 (R): CB 31.179 31.179 30.393 0.786 RESID 11 (A): N 119.258 119.258 122.457 -3.199 RESID 11 (A): HA 4.079 4.079 4.163 -0.084 RESID 11 (A): CA 55.152 55.152 54.950 0.202 RESID 11 (A): CB 19.072 19.072 17.954 1.118 RESID 12 (T): N 114.669 114.669 115.125 -0.456 RESID 12 (T): HA 3.761 3.761 3.927 -0.166 RESID 12 (T): CA 67.028 67.028 67.079 -0.051 RESID 12 (T): CB 68.661 68.661 68.827 -0.166 RESID 13 (E): N 120.838 120.838 121.354 -0.516 RESID 13 (E): HA 3.782 3.782 4.175 -0.393 RESID 13 (E): CA 59.781 59.781 58.939 0.842 RESID 13 (E): CB 29.713 29.713 29.492 0.221 RESID 14 (L): N 119.831 119.831 120.511 -0.680 RESID 14 (L): HA 3.616 3.616 4.188 -0.572 RESID 14 (L): CA 58.363 58.363 57.949 0.414 RESID 14 (L): CB 42.109 42.109 41.341 0.768 RESID 15 (I): N 119.150 119.150 118.355 0.795 RESID 15 (I): HA 3.376 3.376 3.532 -0.156 RESID 15 (I): CA 66.274 66.274 65.260 1.014 RESID 15 (I): CB 38.343 38.343 37.437 0.906 RESID 16 (K): N 118.734 118.734 120.933 -2.199 RESID 16 (K): HA 3.808 3.808 4.059 -0.251 RESID 16 (K): CA 59.950 59.950 59.296 0.654 RESID 16 (K): CB 32.109 32.109 32.157 -0.048 RESID 17 (L): N 121.376 121.376 119.939 1.437 RESID 17 (L): HA 4.017 4.017 4.168 -0.151 RESID 17 (L): CA 57.733 57.733 57.690 0.043 RESID 17 (L): CB 40.385 40.385 41.146 -0.761 RESID 18 (A): N 123.298 123.298 121.709 1.589 RESID 18 (A): HA 3.547 3.547 4.038 -0.491 RESID 18 (A): CA 55.031 55.031 54.921 0.110 RESID 18 (A): CB 17.716 17.716 18.529 -0.813 RESID 19 (N): N 114.581 114.581 116.150 -1.569 RESID 19 (N): HA 4.504 4.504 4.508 -0.004 RESID 19 (N): CA 55.633 55.633 55.399 0.234 RESID 19 (N): CB 37.683 37.683 38.150 -0.467 RESID 20 (Q): N 122.054 122.054 118.807 3.247 RESID 20 (Q): HA 3.959 3.959 4.306 -0.347 RESID 20 (Q): CA 58.913 58.913 58.367 0.545 RESID 20 (Q): CB 28.293 28.293 28.933 -0.640 RESID 21 (Q): N 120.962 120.962 118.395 2.567 RESID 21 (Q): HA 3.863 3.863 4.158 -0.295 RESID 21 (Q): CA 58.371 58.371 58.326 0.045 RESID 21 (Q): CB 27.603 27.603 28.454 -0.851 RESID 22 (N): N 114.486 114.486 117.531 -3.045 RESID 22 (N): HA 4.550 4.550 4.536 0.014 RESID 22 (N): CA 53.545 53.545 54.317 -0.772 RESID 22 (N): CB 39.752 39.752 38.630 1.122 RESID 23 (Q): N 117.002 117.002 116.819 0.183 RESID 23 (Q): HA 4.121 4.121 4.262 -0.141 RESID 23 (Q): CA 56.336 56.336 56.144 0.192 RESID 23 (Q): CB 28.367 28.367 28.754 -0.387 RESID 24 (N): N 117.868 117.868 118.798 -0.930 RESID 24 (N): HA 4.554 4.554 4.636 -0.082 RESID 24 (N): CA 53.550 53.550 54.408 -0.858 RESID 24 (N): CB 38.856 38.856 39.133 -0.277 RESID 25 (T): N 115.612 115.612 112.662 2.950 RESID 25 (T): HA 4.193 4.193 4.466 -0.273 RESID 25 (T): CA 63.026 63.026 62.525 0.501 RESID 25 (T): CB 69.388 69.388 69.221 0.167 RESID 26 (E): N 119.600 119.600 121.260 -1.660 RESID 26 (E): HA 4.213 4.213 4.374 -0.161 RESID 26 (E): CA 56.803 56.803 57.074 -0.271 RESID 26 (E): CB 29.566 29.566 29.395 0.171 RESID 27 (I): N 118.383 118.383 119.639 -1.256 RESID 27 (I): HA 4.320 4.320 4.394 -0.074 RESID 27 (I): CA 59.638 59.638 58.911 0.727 RESID 27 (I): CB 39.531 39.531 40.228 -0.697 RESID 28 (Q): N 122.321 122.321 118.656 3.665 RESID 28 (Q): HA 4.593 4.593 4.708 -0.115 RESID 28 (Q): CA 54.684 54.684 54.550 0.134 RESID 28 (Q): CB 30.183 30.183 31.212 -1.029 RESID 29 (T): N 119.517 119.517 115.937 3.580 RESID 29 (T): HA 3.916 3.916 4.014 -0.098 RESID 29 (T): CA 65.895 65.895 66.332 -0.437 RESID 29 (T): CB 68.708 68.708 68.705 0.003 RESID 30 (G): N 109.285 109.285 109.015 0.270 RESID 30 (G): CA 47.126 47.126 46.818 0.308 RESID 31 (E): N 120.940 120.940 122.057 -1.117 RESID 31 (E): HA 4.259 4.259 4.144 0.115 RESID 31 (E): CA 59.424 59.424 58.791 0.633 RESID 31 (E): CB 29.410 29.410 28.922 0.489 RESID 32 (V): N 122.718 122.718 120.550 2.168 RESID 32 (V): HA 3.568 3.568 3.720 -0.152 RESID 32 (V): CA 66.122 66.122 66.305 -0.183 RESID 32 (V): CB 31.157 31.157 31.534 -0.377 RESID 33 (S): N 114.886 114.886 115.024 -0.138 RESID 33 (S): HA 4.112 4.112 4.136 -0.024 RESID 33 (S): CA 62.119 62.119 61.770 0.348 RESID 33 (S): CB 63.293 63.293 63.120 0.173 RESID 34 (A): N 121.240 121.240 122.943 -1.703 RESID 34 (A): HA 4.505 4.505 4.209 0.296 RESID 34 (A): CA 55.790 55.790 55.050 0.740 RESID 34 (A): CB 18.845 18.845 18.234 0.611 RESID 35 (S): N 111.131 111.131 115.319 -4.188 RESID 35 (S): HA 3.420 3.420 4.300 -0.880 RESID 35 (S): CA 61.316 61.316 62.111 -0.795 RESID 35 (S): CB 62.547 62.547 62.981 -0.434 RESID 36 (F): N 127.676 127.676 123.156 4.520 RESID 36 (F): HA 4.490 4.490 4.264 0.226 RESID 36 (F): CA 57.592 57.592 61.330 -3.738 RESID 36 (F): CB 38.111 38.111 39.291 -1.180 RESID 37 (M): N 119.851 119.851 120.028 -0.177 RESID 37 (M): HA 3.859 3.859 4.114 -0.255 RESID 37 (M): CA 59.444 59.444 59.611 -0.167 RESID 37 (M): CB 33.517 33.517 32.808 0.709 RESID 38 (W): N 121.153 121.153 121.063 0.090 RESID 38 (W): HA 3.981 3.981 4.258 -0.277 RESID 38 (W): CA 62.129 62.129 60.594 1.534 RESID 38 (W): CB 29.930 29.930 29.727 0.203 RESID 39 (A): N 119.518 119.518 122.066 -2.548 RESID 39 (A): HA 3.880 3.880 3.976 -0.096 RESID 39 (A): CA 55.231 55.231 54.941 0.289 RESID 39 (A): CB 20.477 20.477 17.841 2.636 RESID 40 (L): N 116.794 116.794 120.179 -3.385 RESID 40 (L): HA 2.741 2.741 3.966 -1.225 RESID 40 (L): CA 56.979 56.979 57.112 -0.133 RESID 40 (L): CB 40.563 40.563 41.308 -0.745 RESID 41 (A): N 120.249 120.249 121.342 -1.093 RESID 41 (A): HA 3.663 3.663 3.890 -0.227 RESID 41 (A): CA 54.943 54.943 54.929 0.014 RESID 41 (A): CB 17.512 17.512 17.995 -0.483 RESID 42 (R): N 118.787 118.787 118.536 0.251 RESID 42 (R): HA 3.315 3.315 3.936 -0.621 RESID 42 (R): CA 60.027 60.027 58.870 1.157 RESID 42 (R): CB 29.084 29.084 30.209 -1.125 RESID 43 (Y): N 122.429 122.429 120.331 2.098 RESID 43 (Y): HA 3.956 3.956 4.153 -0.197 RESID 43 (Y): CA 63.225 63.225 61.548 1.677 RESID 43 (Y): CB 39.819 39.819 38.693 1.126 RESID 44 (N): N 116.736 116.736 116.639 0.097 RESID 44 (N): HA 4.170 4.170 4.704 -0.534 RESID 44 (N): CA 56.267 56.267 54.684 1.583 RESID 44 (N): CB 37.894 37.894 38.484 -0.590 RESID 45 (A): N 124.950 124.950 121.544 3.406 RESID 45 (A): HA 3.862 3.862 4.311 -0.449 RESID 45 (A): CA 55.465 55.465 54.013 1.452 RESID 45 (A): CB 18.587 18.587 18.250 0.337 RESID 46 (W): N 119.686 119.686 121.837 -2.151 RESID 46 (W): HA 2.849 2.849 4.167 -1.318 RESID 46 (W): CA 60.783 60.783 60.041 0.742 RESID 46 (W): CB 26.470 26.470 28.598 -2.128 RESID 47 (F): N 121.090 121.090 116.724 4.366 RESID 47 (F): HA 2.939 2.939 3.953 -1.014 RESID 47 (F): CA 59.116 59.116 59.973 -0.857 RESID 47 (F): CB 38.212 38.212 38.293 -0.081 RESID 48 (G): N 109.386 109.386 107.990 1.396 RESID 48 (G): CA 47.209 47.209 46.925 0.284 RESID 49 (S): N 118.098 118.098 115.432 2.666 RESID 49 (S): CA 62.016 62.016 59.807 2.209 RESID 49 (S): CB 63.411 63.411 62.821 0.590 RESID 50 (T): N 110.801 110.801 114.605 -3.804 RESID 50 (T): HA 3.851 3.851 4.551 -0.700 RESID 50 (T): CA 63.914 63.914 61.620 2.294 RESID 50 (T): CB 69.676 69.676 68.973 0.703 RESID 51 (S): N 115.249 115.249 118.164 -2.915 RESID 51 (S): HA 3.990 3.990 4.312 -0.322 RESID 51 (S): CA 59.360 59.360 60.821 -1.461 RESID 51 (S): CB 63.142 63.142 63.881 -0.739 RESID 52 (F): N 118.004 118.004 117.194 0.810 RESID 52 (F): HA 4.861 4.861 4.693 0.168 RESID 52 (F): CA 57.045 57.045 56.947 0.098 RESID 52 (F): CB 42.165 42.165 42.115 0.050 RESID 53 (E): N 119.224 119.224 118.527 0.697 RESID 53 (E): HA 4.415 4.415 4.490 -0.075 RESID 53 (E): CA 57.653 57.653 57.255 0.398 RESID 53 (E): CB 31.679 31.679 30.322 1.357 RESID 54 (T): N 105.230 105.230 111.227 -5.997 RESID 54 (T): HA 4.529 4.529 4.547 -0.018 RESID 54 (T): CA 58.360 58.360 59.885 -1.525 RESID 54 (T): CB 73.366 73.366 72.350 1.016 RESID 55 (K): N 122.509 122.509 122.300 0.209 RESID 55 (K): HA 2.752 2.752 4.035 -1.283 RESID 55 (K): CA 58.567 58.567 59.054 -0.487 RESID 55 (K): CB 32.829 32.829 31.937 0.892 RESID 56 (E): N 117.867 117.867 119.074 -1.207 RESID 56 (E): HA 3.785 3.785 4.036 -0.251 RESID 56 (E): CA 60.334 60.334 59.328 1.006 RESID 56 (E): CB 28.185 28.185 29.199 -1.014 RESID 57 (Q): N 119.487 119.487 117.153 2.334 RESID 57 (Q): HA 3.788 3.788 3.949 -0.161 RESID 57 (Q): CA 58.056 58.056 57.175 0.881 RESID 57 (Q): CB 28.577 28.577 28.655 -0.078 RESID 58 (M): N 118.284 118.284 121.049 -2.765 RESID 58 (M): HA 2.029 2.029 4.151 -2.122 RESID 58 (M): CA 58.862 58.862 58.840 0.022 RESID 58 (M): CB 30.814 30.814 32.747 -1.933 RESID 59 (Q): N 116.663 116.663 119.334 -2.671 RESID 59 (Q): HA 3.578 3.578 4.098 -0.520 RESID 59 (Q): CA 59.361 59.361 58.773 0.588 RESID 59 (Q): CB 28.975 28.975 28.683 0.292 RESID 60 (A): N 119.084 119.084 120.294 -1.210 RESID 60 (A): HA 4.028 4.028 4.281 -0.253 RESID 60 (A): CA 54.245 54.245 53.542 0.703 RESID 60 (A): CB 18.161 18.161 18.282 -0.121 RESID 61 (K): N 115.215 115.215 117.178 -1.963 RESID 61 (K): HA 4.517 4.517 4.597 -0.080 RESID 61 (K): CA 54.188 54.188 55.456 -1.268 RESID 61 (K): CB 33.239 33.239 32.871 0.368 RESID 62 (K): N 122.199 122.199 121.900 0.299 RESID 62 (K): HA 3.582 3.582 3.916 -0.334 RESID 62 (K): CA 61.271 61.271 60.590 0.681 RESID 62 (K): CB 33.052 33.052 32.022 1.030 RESID 63 (Q): N 117.101 117.101 117.193 -0.092 RESID 63 (Q): HA 3.767 3.767 4.181 -0.414 RESID 63 (Q): CA 58.948 58.948 57.963 0.985 RESID 63 (Q): CB 27.823 27.823 27.775 0.048 RESID 64 (E): N 119.459 119.459 119.564 -0.105 RESID 64 (E): HA 4.035 4.035 4.163 -0.128 RESID 64 (E): CA 59.672 59.672 58.779 0.893 RESID 64 (E): CB 29.755 29.755 29.237 0.518 RESID 65 (M): N 118.493 118.493 116.952 1.541 RESID 65 (M): HA 4.077 4.077 4.252 -0.175 RESID 65 (M): CA 59.488 59.488 58.321 1.167 RESID 65 (M): CB 34.335 34.335 32.673 1.662 RESID 66 (M): N 117.848 117.848 117.630 0.218 RESID 66 (M): HA 4.127 4.127 4.251 -0.124 RESID 66 (M): CA 59.790 59.790 57.465 2.325 RESID 66 (M): CB 31.196 31.196 31.805 -0.609 RESID 67 (D): N 118.987 118.987 121.004 -2.017 RESID 67 (D): HA 4.283 4.283 4.439 -0.156 RESID 67 (D): CA 57.892 57.892 57.095 0.797 RESID 67 (D): CB 39.885 39.885 41.100 -1.215 RESID 68 (Y): N 119.790 119.790 117.865 1.925 RESID 68 (Y): HA 4.118 4.118 4.701 -0.583 RESID 68 (Y): CA 61.588 61.588 59.885 1.703 RESID 68 (Y): CB 37.806 37.806 39.666 -1.860 RESID 69 (Y): N 118.552 118.552 117.339 1.213 RESID 69 (Y): HA 4.057 4.057 4.175 -0.118 RESID 69 (Y): CA 62.536 62.536 59.786 2.750 RESID 69 (Y): CB 37.582 37.582 37.858 -0.276 RESID 70 (M): N 117.939 117.939 116.434 1.505 RESID 70 (M): HA 4.489 4.489 4.245 0.244 RESID 70 (M): CA 58.947 58.947 58.193 0.754 RESID 70 (M): CB 31.380 31.380 32.970 -1.590 RESID 71 (D): N 120.118 120.118 117.985 2.133 RESID 71 (D): HA 4.390 4.390 4.879 -0.489 RESID 71 (D): CA 57.730 57.730 53.773 3.957 RESID 71 (D): CB 40.050 40.050 40.422 -0.372 RESID 72 (R): N 118.091 118.091 121.599 -3.508 RESID 72 (R): HA 4.107 4.107 4.615 -0.508 RESID 72 (R): CA 58.260 58.260 56.627 1.633 RESID 72 (R): CB 31.091 31.091 32.907 -1.816 RESID 73 (Y): N 121.878 121.878 119.328 2.550 RESID 73 (Y): HA 4.178 4.178 4.661 -0.483 RESID 73 (Y): CA 61.440 61.440 55.637 5.803 RESID 73 (Y): CB 38.677 38.677 37.185 1.492 RESID 74 (K): N 119.791 119.791 122.300 -2.509 RESID 74 (K): HA 3.564 3.564 3.624 -0.060 RESID 74 (K): CA 60.621 60.621 60.008 0.613 RESID 74 (K): CB 32.225 32.225 32.012 0.213 RESID 75 (E): N 116.140 116.140 117.387 -1.247 RESID 75 (E): HA 4.004 4.004 4.046 -0.042 RESID 75 (E): CA 59.293 59.293 58.702 0.591 RESID 75 (E): CB 29.627 29.627 28.687 0.940 RESID 76 (M): N 119.200 119.200 119.253 -0.053 RESID 76 (M): HA 4.250 4.250 4.104 0.146 RESID 76 (M): CA 60.058 60.058 58.614 1.444 RESID 76 (M): CB 32.751 32.751 32.604 0.147 RESID 77 (L): N 125.191 125.191 120.003 5.188 RESID 77 (L): HA 3.703 3.703 3.843 -0.140 RESID 77 (L): CA 58.589 58.589 57.816 0.773 RESID 77 (L): CB 41.650 41.650 41.269 0.381 RESID 78 (D): N 119.843 119.843 118.948 0.895 RESID 78 (D): HA 4.177 4.177 4.205 -0.028 RESID 78 (D): CA 58.584 58.584 57.547 1.036 RESID 78 (D): CB 42.352 42.352 41.232 1.120 RESID 79 (A): N 117.168 117.168 119.418 -2.250 RESID 79 (A): HA 4.077 4.077 4.070 0.007 RESID 79 (A): CA 55.317 55.317 54.139 1.178 RESID 79 (A): CB 18.335 18.335 18.594 -0.259 RESID 80 (N): N 115.882 115.882 114.055 1.827 RESID 80 (N): HA 4.416 4.416 4.636 -0.220 RESID 80 (N): CA 57.791 57.791 54.313 3.478 RESID 80 (N): CB 40.251 40.251 39.205 1.046 RESID 81 (M): N 120.945 120.945 118.207 2.738 RESID 81 (M): HA 4.129 4.129 4.477 -0.348 RESID 81 (M): CA 58.954 58.954 58.582 0.372 RESID 81 (M): CB 31.937 31.937 34.663 -2.726 RESID 82 (E): N 116.578 116.578 119.393 -2.815 RESID 82 (E): HA 3.979 3.979 4.028 -0.049 RESID 82 (E): CA 59.214 59.214 59.573 -0.359 RESID 82 (E): CB 29.207 29.207 29.004 0.203 RESID 83 (D): N 119.199 119.199 119.783 -0.584 RESID 83 (D): HA 4.399 4.399 4.634 -0.235 RESID 83 (D): CA 57.554 57.554 56.701 0.853 RESID 83 (D): CB 42.088 42.088 40.486 1.602 RESID 84 (Y): N 117.904 117.904 119.919 -2.015 RESID 84 (Y): HA 3.931 3.931 4.544 -0.613 RESID 84 (Y): CA 63.663 63.663 58.632 5.031 RESID 84 (Y): CB 39.134 39.134 38.235 0.899 RESID 85 (I): N 116.362 116.362 118.224 -1.862 RESID 85 (I): HA 3.752 3.752 3.691 0.061 RESID 85 (I): CA 66.287 66.287 64.867 1.420 RESID 85 (I): CB 38.815 38.815 38.102 0.712 RESID 86 (E): N 117.696 117.696 118.813 -1.117 RESID 86 (E): HA 3.896 3.896 4.079 -0.183 RESID 86 (E): CA 59.290 59.290 59.293 -0.003 RESID 86 (E): CB 29.660 29.660 29.200 0.460 RESID 87 (N): N 113.943 113.943 117.759 -3.816 RESID 87 (N): HA 4.933 4.933 4.886 0.047 RESID 87 (N): CA 52.462 52.462 53.328 -0.866 RESID 87 (N): CB 38.847 38.847 38.892 -0.045 RESID 88 (F): N 123.733 123.733 122.900 0.833 RESID 88 (F): HA 4.141 4.141 4.258 -0.117 RESID 88 (F): CA 63.888 63.888 62.641 1.247 RESID 88 (F): CB 41.768 41.768 39.085 2.683 RESID 89 (D): N 117.257 117.257 117.484 -0.227 RESID 89 (D): HA 4.386 4.386 3.929 0.457 RESID 89 (D): CA 57.468 57.468 57.521 -0.053 RESID 89 (D): CB 39.886 39.886 40.299 -0.413 RESID 90 (H): N 121.385 121.385 117.675 3.710 RESID 90 (H): HA 4.294 4.294 4.230 0.064 RESID 90 (H): CA 59.081 59.081 58.946 0.135 RESID 90 (H): CB 29.949 29.949 30.074 -0.125 RESID 91 (Y): N 118.440 118.440 118.961 -0.521 RESID 91 (Y): HA 4.192 4.192 4.535 -0.343 RESID 91 (Y): CA 59.618 59.618 60.969 -1.351 RESID 91 (Y): CB 36.860 36.860 38.172 -1.312 RESID 92 (R): N 119.028 119.028 119.355 -0.327 RESID 92 (R): HA 4.023 4.023 4.040 -0.017 RESID 92 (R): CA 57.308 57.308 56.252 1.056 RESID 92 (R): CB 29.129 29.129 29.100 0.029 RESID 93 (A): N 120.513 120.513 120.004 0.509 RESID 93 (A): HA 4.211 4.211 4.344 -0.133 RESID 93 (A): CA 53.603 53.603 53.621 -0.018 RESID 93 (A): CB 18.864 18.864 19.178 -0.314 RESID 94 (T): N 108.668 108.668 111.317 -2.649 RESID 94 (T): HA 4.249 4.249 4.182 0.067 RESID 94 (T): CA 62.170 62.170 62.479 -0.309 RESID 94 (T): CB 70.164 70.164 69.432 0.732 RESID 95 (Q): N 122.873 122.873 120.748 2.125 RESID 95 (Q): HA 4.288 4.288 4.753 -0.465 RESID 95 (Q): CA 56.073 56.073 54.633 1.440 RESID 95 (Q): CB 28.903 28.903 31.493 -2.590 N HA C CA CB H RESID 3 (N): ----- -0.432 ----- 1.151 -1.158 ----- RESID 4 (E): 0.511 0.003 ----- -1.414 -0.559 ----- RESID 5 (N): 2.501 -0.158 ----- 2.072 -1.042 ----- RESID 6 (A): 0.445 -0.103 ----- 4.991 -1.396 ----- RESID 7 (F): 1.790 -0.911 ----- 6.856 3.029 ----- RESID 8 (Y): -6.872 -0.076 ----- -1.808 0.424 ----- RESID 9 (A): 5.649 -0.100 ----- 0.954 -0.447 ----- RESID 10 (R): 0.097 -0.640 ----- 2.717 0.786 ----- RESID 11 (A): -3.199 -0.084 ----- 0.202 1.118 ----- RESID 12 (T): -0.456 -0.166 ----- -0.051 -0.166 ----- RESID 13 (E): -0.516 -0.393 ----- 0.842 0.221 ----- RESID 14 (L): -0.680 -0.572 ----- 0.414 0.768 ----- RESID 15 (I): 0.795 -0.156 ----- 1.014 0.906 ----- RESID 16 (K): -2.199 -0.251 ----- 0.654 -0.048 ----- RESID 17 (L): 1.437 -0.151 ----- 0.043 -0.761 ----- RESID 18 (A): 1.589 -0.491 ----- 0.110 -0.813 ----- RESID 19 (N): -1.569 -0.004 ----- 0.234 -0.467 ----- RESID 20 (Q): 3.247 -0.347 ----- 0.545 -0.640 ----- RESID 21 (Q): 2.567 -0.295 ----- 0.045 -0.851 ----- RESID 22 (N): -3.045 0.014 ----- -0.772 1.122 ----- RESID 23 (Q): 0.183 -0.141 ----- 0.192 -0.387 ----- RESID 24 (N): -0.930 -0.082 ----- -0.858 -0.277 ----- RESID 25 (T): 2.950 -0.273 ----- 0.501 0.167 ----- RESID 26 (E): -1.660 -0.161 ----- -0.271 0.171 ----- RESID 27 (I): -1.256 -0.074 ----- 0.727 -0.697 ----- RESID 28 (Q): 3.665 -0.115 ----- 0.134 -1.029 ----- RESID 29 (T): 3.580 -0.098 ----- -0.437 0.003 ----- RESID 30 (G): 0.270 ----- ----- 0.308 ----- ----- RESID 31 (E): -1.117 0.115 ----- 0.633 0.489 ----- RESID 32 (V): 2.168 -0.152 ----- -0.183 -0.377 ----- RESID 33 (S): -0.138 -0.024 ----- 0.348 0.173 ----- RESID 34 (A): -1.703 0.296 ----- 0.740 0.611 ----- RESID 35 (S): -4.188 -0.880 ----- -0.795 -0.434 ----- RESID 36 (F): 4.520 0.226 ----- -3.738 -1.180 ----- RESID 37 (M): -0.177 -0.255 ----- -0.167 0.709 ----- RESID 38 (W): 0.090 -0.277 ----- 1.534 0.203 ----- RESID 39 (A): -2.548 -0.096 ----- 0.289 2.636 ----- RESID 40 (L): -3.385 -1.225 ----- -0.133 -0.745 ----- RESID 41 (A): -1.093 -0.227 ----- 0.014 -0.483 ----- RESID 42 (R): 0.251 -0.621 ----- 1.157 -1.125 ----- RESID 43 (Y): 2.098 -0.197 ----- 1.677 1.126 ----- RESID 44 (N): 0.097 -0.534 ----- 1.583 -0.590 ----- RESID 45 (A): 3.406 -0.449 ----- 1.452 0.337 ----- RESID 46 (W): -2.151 -1.318 ----- 0.742 -2.128 ----- RESID 47 (F): 4.366 -1.014 ----- -0.857 -0.081 ----- RESID 48 (G): 1.396 ----- ----- 0.284 ----- ----- RESID 49 (S): 2.666 ----- ----- 2.209 0.590 ----- RESID 50 (T): -3.804 -0.700 ----- 2.294 0.703 ----- RESID 51 (S): -2.915 -0.322 ----- -1.461 -0.739 ----- RESID 52 (F): 0.810 0.168 ----- 0.098 0.050 ----- RESID 53 (E): 0.697 -0.075 ----- 0.398 1.357 ----- RESID 54 (T): -5.997 -0.018 ----- -1.525 1.016 ----- RESID 55 (K): 0.209 -1.283 ----- -0.487 0.892 ----- RESID 56 (E): -1.207 -0.251 ----- 1.006 -1.014 ----- RESID 57 (Q): 2.334 -0.161 ----- 0.881 -0.078 ----- RESID 58 (M): -2.765 -2.122 ----- 0.022 -1.933 ----- RESID 59 (Q): -2.671 -0.520 ----- 0.588 0.292 ----- RESID 60 (A): -1.210 -0.253 ----- 0.703 -0.121 ----- RESID 61 (K): -1.963 -0.080 ----- -1.268 0.368 ----- RESID 62 (K): 0.299 -0.334 ----- 0.681 1.030 ----- RESID 63 (Q): -0.092 -0.414 ----- 0.985 0.048 ----- RESID 64 (E): -0.105 -0.128 ----- 0.893 0.518 ----- RESID 65 (M): 1.541 -0.175 ----- 1.167 1.662 ----- RESID 66 (M): 0.218 -0.124 ----- 2.325 -0.609 ----- RESID 67 (D): -2.017 -0.156 ----- 0.797 -1.215 ----- RESID 68 (Y): 1.925 -0.583 ----- 1.703 -1.860 ----- RESID 69 (Y): 1.213 -0.118 ----- 2.750 -0.276 ----- RESID 70 (M): 1.505 0.244 ----- 0.754 -1.590 ----- RESID 71 (D): 2.133 -0.489 ----- 3.957 -0.372 ----- RESID 72 (R): -3.508 -0.508 ----- 1.633 -1.816 ----- RESID 73 (Y): 2.550 -0.483 ----- 5.803 1.492 ----- RESID 74 (K): -2.509 -0.060 ----- 0.613 0.213 ----- RESID 75 (E): -1.247 -0.042 ----- 0.591 0.940 ----- RESID 76 (M): -0.053 0.146 ----- 1.444 0.147 ----- RESID 77 (L): 5.188 -0.140 ----- 0.773 0.381 ----- RESID 78 (D): 0.895 -0.028 ----- 1.036 1.120 ----- RESID 79 (A): -2.250 0.007 ----- 1.178 -0.259 ----- RESID 80 (N): 1.827 -0.220 ----- 3.478 1.046 ----- RESID 81 (M): 2.738 -0.348 ----- 0.372 -2.726 ----- RESID 82 (E): -2.815 -0.049 ----- -0.359 0.203 ----- RESID 83 (D): -0.584 -0.235 ----- 0.853 1.602 ----- RESID 84 (Y): -2.015 -0.613 ----- 5.031 0.899 ----- RESID 85 (I): -1.862 0.061 ----- 1.420 0.712 ----- RESID 86 (E): -1.117 -0.183 ----- -0.003 0.460 ----- RESID 87 (N): -3.816 0.047 ----- -0.866 -0.045 ----- RESID 88 (F): 0.833 -0.117 ----- 1.247 2.683 ----- RESID 89 (D): -0.227 0.457 ----- -0.053 -0.413 ----- RESID 90 (H): 3.710 0.064 ----- 0.135 -0.125 ----- RESID 91 (Y): -0.521 -0.343 ----- -1.351 -1.312 ----- RESID 92 (R): -0.327 -0.017 ----- 1.056 0.029 ----- RESID 93 (A): 0.509 -0.133 ----- -0.018 -0.314 ----- RESID 94 (T): -2.649 0.067 ----- -0.309 0.732 ----- RESID 95 (Q): 2.125 -0.465 ----- 1.440 -2.590 ----- DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 92 Average Difference: 0.038 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 93 Average Difference: 0.265 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.696 ppm Count: 94 Average Difference: -0.725 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 92 Average Difference: 0.014 +/- 1.052 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 (N): HA 4.590 4.590 4.733 -0.143 RESID 2 (N): CA 53.554 53.554 52.897 0.657 RESID 2 (N): CB 38.650 38.650 39.107 -0.457 RESID 3 (N): HA 4.526 4.526 4.875 -0.349 RESID 3 (N): CA 53.720 53.720 53.209 0.512 RESID 3 (N): CB 38.473 38.473 39.581 -1.107 RESID 4 (E): N 121.638 121.638 123.082 -1.444 RESID 4 (E): HA 4.086 4.086 4.184 -0.098 RESID 4 (E): CA 57.656 57.656 58.767 -1.111 RESID 4 (E): CB 29.649 29.649 29.921 -0.272 RESID 5 (N): N 118.543 118.543 117.327 1.216 RESID 5 (N): HA 4.531 4.531 4.633 -0.102 RESID 5 (N): CA 55.114 55.114 53.409 1.705 RESID 5 (N): CB 38.417 38.417 39.174 -0.757 RESID 6 (A): N 123.531 123.531 122.593 0.938 RESID 6 (A): HA 4.057 4.057 4.031 0.026 RESID 6 (A): CA 55.266 55.266 50.745 4.521 RESID 6 (A): CB 18.099 18.099 19.087 -0.988 RESID 7 (F): N 119.588 119.588 119.312 0.276 RESID 7 (F): HA 3.777 3.777 4.678 -0.901 RESID 7 (F): CA 61.179 61.179 54.204 6.975 RESID 7 (F): CB 38.947 38.947 35.925 3.022 RESID 8 (Y): N 116.300 116.300 123.035 -6.735 RESID 8 (Y): HA 4.007 4.007 4.120 -0.113 RESID 8 (Y): CA 61.117 61.117 62.715 -1.598 RESID 8 (Y): CB 37.370 37.370 36.955 0.415 RESID 9 (A): N 124.516 124.516 118.338 6.178 RESID 9 (A): HA 4.074 4.074 4.268 -0.194 RESID 9 (A): CA 55.415 55.415 53.667 1.748 RESID 9 (A): CB 17.797 17.797 18.148 -0.351 RESID 10 (R): N 118.255 118.255 118.621 -0.366 RESID 10 (R): HA 3.857 3.857 4.298 -0.441 RESID 10 (R): CA 60.070 60.070 57.965 2.105 RESID 10 (R): CB 31.179 31.179 31.059 0.120 RESID 11 (A): N 119.258 119.258 122.818 -3.560 RESID 11 (A): HA 4.079 4.079 4.033 0.046 RESID 11 (A): CA 55.152 55.152 55.085 0.067 RESID 11 (A): CB 19.072 19.072 17.940 1.132 RESID 12 (T): N 114.669 114.669 112.695 1.974 RESID 12 (T): HA 3.761 3.761 4.016 -0.255 RESID 12 (T): CA 67.028 67.028 66.028 1.000 RESID 12 (T): CB 68.661 68.661 68.649 0.012 RESID 13 (E): N 120.838 120.838 120.605 0.233 RESID 13 (E): HA 3.782 3.782 4.208 -0.426 RESID 13 (E): CA 59.781 59.781 58.804 0.977 RESID 13 (E): CB 29.713 29.713 29.523 0.190 RESID 14 (L): N 119.831 119.831 121.175 -1.344 RESID 14 (L): HA 3.616 3.616 4.195 -0.579 RESID 14 (L): CA 58.363 58.363 57.819 0.544 RESID 14 (L): CB 42.109 42.109 41.357 0.752 RESID 15 (I): N 119.150 119.150 118.064 1.086 RESID 15 (I): HA 3.376 3.376 3.427 -0.051 RESID 15 (I): CA 66.274 66.274 65.249 1.025 RESID 15 (I): CB 38.343 38.343 37.315 1.028 RESID 16 (K): N 118.734 118.734 120.375 -1.641 RESID 16 (K): HA 3.808 3.808 3.993 -0.185 RESID 16 (K): CA 59.950 59.950 59.322 0.628 RESID 16 (K): CB 32.109 32.109 32.157 -0.048 RESID 17 (L): N 121.376 121.376 120.089 1.287 RESID 17 (L): HA 4.017 4.017 4.134 -0.117 RESID 17 (L): CA 57.733 57.733 57.776 -0.043 RESID 17 (L): CB 40.385 40.385 41.154 -0.769 RESID 18 (A): N 123.298 123.298 121.145 2.153 RESID 18 (A): HA 3.547 3.547 3.982 -0.435 RESID 18 (A): CA 55.031 55.031 54.985 0.046 RESID 18 (A): CB 17.716 17.716 18.291 -0.575 RESID 19 (N): N 114.581 114.581 114.965 -0.384 RESID 19 (N): HA 4.504 4.504 4.420 0.084 RESID 19 (N): CA 55.633 55.633 56.030 -0.397 RESID 19 (N): CB 37.683 37.683 38.523 -0.840 RESID 20 (Q): N 122.054 122.054 117.915 4.139 RESID 20 (Q): HA 3.959 3.959 4.246 -0.287 RESID 20 (Q): CA 58.913 58.913 58.084 0.829 RESID 20 (Q): CB 28.293 28.293 28.884 -0.592 RESID 21 (Q): N 120.962 120.962 118.911 2.051 RESID 21 (Q): HA 3.863 3.863 4.129 -0.266 RESID 21 (Q): CA 58.371 58.371 58.053 0.318 RESID 21 (Q): CB 27.603 27.603 28.589 -0.986 RESID 22 (N): N 114.486 114.486 116.701 -2.215 RESID 22 (N): HA 4.550 4.550 4.608 -0.058 RESID 22 (N): CA 53.545 53.545 53.522 0.023 RESID 22 (N): CB 39.752 39.752 38.636 1.116 RESID 23 (Q): N 117.002 117.002 117.336 -0.334 RESID 23 (Q): HA 4.121 4.121 4.312 -0.191 RESID 23 (Q): CA 56.336 56.336 55.948 0.388 RESID 23 (Q): CB 28.367 28.367 28.552 -0.185 RESID 24 (N): N 117.868 117.868 118.142 -0.274 RESID 24 (N): HA 4.554 4.554 4.852 -0.298 RESID 24 (N): CA 53.550 53.550 52.846 0.704 RESID 24 (N): CB 38.856 38.856 40.410 -1.554 RESID 25 (T): N 115.612 115.612 114.526 1.086 RESID 25 (T): HA 4.193 4.193 4.398 -0.205 RESID 25 (T): CA 63.026 63.026 62.794 0.232 RESID 25 (T): CB 69.388 69.388 69.245 0.143 RESID 26 (E): N 119.600 119.600 120.253 -0.653 RESID 26 (E): HA 4.213 4.213 4.309 -0.096 RESID 26 (E): CA 56.803 56.803 56.702 0.101 RESID 26 (E): CB 29.566 29.566 29.445 0.121 RESID 27 (I): N 118.383 118.383 120.860 -2.477 RESID 27 (I): HA 4.320 4.320 4.240 0.080 RESID 27 (I): CA 59.638 59.638 60.247 -0.609 RESID 27 (I): CB 39.531 39.531 39.255 0.276 RESID 28 (Q): N 122.321 122.321 125.179 -2.858 RESID 28 (Q): HA 4.593 4.593 4.407 0.186 RESID 28 (Q): CA 54.684 54.684 55.935 -1.251 RESID 28 (Q): CB 30.183 30.183 29.666 0.517 RESID 29 (T): N 119.517 119.517 119.493 0.024 RESID 29 (T): HA 3.916 3.916 4.055 -0.139 RESID 29 (T): CA 65.895 65.895 66.355 -0.460 RESID 29 (T): CB 68.708 68.708 68.582 0.126 RESID 30 (G): N 109.285 109.285 108.817 0.468 RESID 30 (G): CA 47.126 47.126 45.623 1.503 RESID 31 (E): N 120.940 120.940 121.968 -1.028 RESID 31 (E): HA 4.259 4.259 4.082 0.177 RESID 31 (E): CA 59.424 59.424 59.065 0.359 RESID 31 (E): CB 29.410 29.410 29.714 -0.304 RESID 32 (V): N 122.718 122.718 118.318 4.400 RESID 32 (V): HA 3.568 3.568 3.928 -0.360 RESID 32 (V): CA 66.122 66.122 64.970 1.152 RESID 32 (V): CB 31.157 31.157 31.931 -0.774 RESID 33 (S): N 114.886 114.886 117.100 -2.214 RESID 33 (S): HA 4.112 4.112 4.169 -0.057 RESID 33 (S): CA 62.119 62.119 62.069 0.050 RESID 33 (S): CB 63.293 63.293 62.955 0.338 RESID 34 (A): N 121.240 121.240 124.074 -2.834 RESID 34 (A): HA 4.505 4.505 4.190 0.315 RESID 34 (A): CA 55.790 55.790 55.029 0.761 RESID 34 (A): CB 18.845 18.845 18.441 0.404 RESID 35 (S): N 111.131 111.131 115.276 -4.145 RESID 35 (S): HA 3.420 3.420 4.315 -0.895 RESID 35 (S): CA 61.316 61.316 61.330 -0.014 RESID 35 (S): CB 62.547 62.547 62.947 -0.400 RESID 36 (F): N 127.676 127.676 124.006 3.670 RESID 36 (F): HA 4.490 4.490 4.308 0.182 RESID 36 (F): CA 57.592 57.592 61.485 -3.893 RESID 36 (F): CB 38.111 38.111 39.457 -1.346 RESID 37 (M): N 119.851 119.851 119.807 0.044 RESID 37 (M): HA 3.859 3.859 4.125 -0.266 RESID 37 (M): CA 59.444 59.444 59.391 0.053 RESID 37 (M): CB 33.517 33.517 32.947 0.570 RESID 38 (W): N 121.153 121.153 120.935 0.218 RESID 38 (W): HA 3.981 3.981 4.158 -0.177 RESID 38 (W): CA 62.129 62.129 60.917 1.212 RESID 38 (W): CB 29.930 29.930 29.550 0.380 RESID 39 (A): N 119.518 119.518 121.297 -1.779 RESID 39 (A): HA 3.880 3.880 3.985 -0.105 RESID 39 (A): CA 55.231 55.231 54.706 0.525 RESID 39 (A): CB 20.477 20.477 17.924 2.553 RESID 40 (L): N 116.794 116.794 119.882 -3.088 RESID 40 (L): HA 2.741 2.741 3.891 -1.150 RESID 40 (L): CA 56.979 56.979 57.021 -0.042 RESID 40 (L): CB 40.563 40.563 41.361 -0.798 RESID 41 (A): N 120.249 120.249 122.005 -1.756 RESID 41 (A): HA 3.663 3.663 3.896 -0.233 RESID 41 (A): CA 54.943 54.943 55.185 -0.242 RESID 41 (A): CB 17.512 17.512 17.998 -0.486 RESID 42 (R): N 118.787 118.787 117.072 1.715 RESID 42 (R): HA 3.315 3.315 3.912 -0.597 RESID 42 (R): CA 60.027 60.027 58.500 1.527 RESID 42 (R): CB 29.084 29.084 30.142 -1.058 RESID 43 (Y): N 122.429 122.429 120.163 2.266 RESID 43 (Y): HA 3.956 3.956 4.333 -0.377 RESID 43 (Y): CA 63.225 63.225 61.245 1.980 RESID 43 (Y): CB 39.819 39.819 39.241 0.578 RESID 44 (N): N 116.736 116.736 118.132 -1.396 RESID 44 (N): HA 4.170 4.170 4.592 -0.422 RESID 44 (N): CA 56.267 56.267 55.495 0.772 RESID 44 (N): CB 37.894 37.894 38.035 -0.141 RESID 45 (A): N 124.950 124.950 122.202 2.748 RESID 45 (A): HA 3.862 3.862 4.267 -0.405 RESID 45 (A): CA 55.465 55.465 54.070 1.395 RESID 45 (A): CB 18.587 18.587 18.056 0.531 RESID 46 (W): N 119.686 119.686 121.743 -2.057 RESID 46 (W): HA 2.849 2.849 4.188 -1.339 RESID 46 (W): CA 60.783 60.783 60.615 0.168 RESID 46 (W): CB 26.470 26.470 28.902 -2.433 RESID 47 (F): N 121.090 121.090 117.809 3.281 RESID 47 (F): HA 2.939 2.939 4.332 -1.393 RESID 47 (F): CA 59.116 59.116 59.785 -0.668 RESID 47 (F): CB 38.212 38.212 38.422 -0.210 RESID 48 (G): N 109.386 109.386 107.327 2.059 RESID 48 (G): CA 47.209 47.209 47.033 0.176 RESID 49 (S): N 118.098 118.098 113.914 4.184 RESID 49 (S): CA 62.016 62.016 59.559 2.457 RESID 49 (S): CB 63.411 63.411 63.466 -0.055 RESID 50 (T): N 110.801 110.801 109.434 1.367 RESID 50 (T): HA 3.851 3.851 4.274 -0.423 RESID 50 (T): CA 63.914 63.914 61.957 1.957 RESID 50 (T): CB 69.676 69.676 69.621 0.055 RESID 51 (S): N 115.249 115.249 117.603 -2.354 RESID 51 (S): HA 3.990 3.990 4.234 -0.244 RESID 51 (S): CA 59.360 59.360 60.612 -1.252 RESID 51 (S): CB 63.142 63.142 63.900 -0.758 RESID 52 (F): N 118.004 118.004 115.851 2.153 RESID 52 (F): HA 4.861 4.861 4.650 0.211 RESID 52 (F): CA 57.045 57.045 57.252 -0.207 RESID 52 (F): CB 42.165 42.165 42.005 0.160 RESID 53 (E): N 119.224 119.224 118.608 0.616 RESID 53 (E): HA 4.415 4.415 4.359 0.056 RESID 53 (E): CA 57.653 57.653 56.486 1.167 RESID 53 (E): CB 31.679 31.679 30.156 1.523 RESID 54 (T): N 105.230 105.230 113.154 -7.924 RESID 54 (T): HA 4.529 4.529 4.428 0.101 RESID 54 (T): CA 58.360 58.360 60.990 -2.630 RESID 54 (T): CB 73.366 73.366 70.895 2.471 RESID 55 (K): N 122.509 122.509 123.742 -1.233 RESID 55 (K): HA 2.752 2.752 3.935 -1.183 RESID 55 (K): CA 58.567 58.567 59.343 -0.776 RESID 55 (K): CB 32.829 32.829 31.430 1.399 RESID 56 (E): N 117.867 117.867 118.670 -0.803 RESID 56 (E): HA 3.785 3.785 4.048 -0.263 RESID 56 (E): CA 60.334 60.334 59.380 0.954 RESID 56 (E): CB 28.185 28.185 28.905 -0.720 RESID 57 (Q): N 119.487 119.487 117.601 1.886 RESID 57 (Q): HA 3.788 3.788 3.897 -0.109 RESID 57 (Q): CA 58.056 58.056 57.272 0.784 RESID 57 (Q): CB 28.577 28.577 28.553 0.024 RESID 58 (M): N 118.284 118.284 120.994 -2.710 RESID 58 (M): HA 2.029 2.029 4.225 -2.196 RESID 58 (M): CA 58.862 58.862 59.509 -0.647 RESID 58 (M): CB 30.814 30.814 32.919 -2.105 RESID 59 (Q): N 116.663 116.663 119.215 -2.552 RESID 59 (Q): HA 3.578 3.578 4.107 -0.529 RESID 59 (Q): CA 59.361 59.361 58.712 0.649 RESID 59 (Q): CB 28.975 28.975 28.767 0.208 RESID 60 (A): N 119.084 119.084 120.681 -1.597 RESID 60 (A): HA 4.028 4.028 4.219 -0.191 RESID 60 (A): CA 54.245 54.245 53.827 0.418 RESID 60 (A): CB 18.161 18.161 18.279 -0.117 RESID 61 (K): N 115.215 115.215 116.595 -1.380 RESID 61 (K): HA 4.517 4.517 4.660 -0.143 RESID 61 (K): CA 54.188 54.188 55.087 -0.899 RESID 61 (K): CB 33.239 33.239 33.029 0.210 RESID 62 (K): N 122.199 122.199 121.687 0.512 RESID 62 (K): HA 3.582 3.582 3.897 -0.315 RESID 62 (K): CA 61.271 61.271 60.350 0.921 RESID 62 (K): CB 33.052 33.052 31.960 1.092 RESID 63 (Q): N 117.101 117.101 117.632 -0.531 RESID 63 (Q): HA 3.767 3.767 4.162 -0.395 RESID 63 (Q): CA 58.948 58.948 58.029 0.919 RESID 63 (Q): CB 27.823 27.823 27.964 -0.141 RESID 64 (E): N 119.459 119.459 119.764 -0.305 RESID 64 (E): HA 4.035 4.035 4.100 -0.065 RESID 64 (E): CA 59.672 59.672 59.054 0.618 RESID 64 (E): CB 29.755 29.755 29.536 0.219 RESID 65 (M): N 118.493 118.493 114.570 3.923 RESID 65 (M): HA 4.077 4.077 4.470 -0.393 RESID 65 (M): CA 59.488 59.488 57.722 1.766 RESID 65 (M): CB 34.335 34.335 32.989 1.346 RESID 66 (M): N 117.848 117.848 117.308 0.540 RESID 66 (M): HA 4.127 4.127 4.004 0.123 RESID 66 (M): CA 59.790 59.790 57.848 1.942 RESID 66 (M): CB 31.196 31.196 32.821 -1.625 RESID 67 (D): N 118.987 118.987 120.311 -1.324 RESID 67 (D): HA 4.283 4.283 4.319 -0.036 RESID 67 (D): CA 57.892 57.892 57.703 0.188 RESID 67 (D): CB 39.885 39.885 41.346 -1.461 RESID 68 (Y): N 119.790 119.790 112.457 7.333 RESID 68 (Y): HA 4.118 4.118 4.628 -0.510 RESID 68 (Y): CA 61.588 61.588 57.049 4.539 RESID 68 (Y): CB 37.806 37.806 37.889 -0.083 RESID 69 (Y): N 118.552 118.552 118.777 -0.225 RESID 69 (Y): HA 4.057 4.057 3.943 0.114 RESID 69 (Y): CA 62.536 62.536 58.923 3.613 RESID 69 (Y): CB 37.582 37.582 38.026 -0.444 RESID 70 (M): N 117.939 117.939 118.086 -0.147 RESID 70 (M): HA 4.489 4.489 4.121 0.368 RESID 70 (M): CA 58.947 58.947 58.597 0.350 RESID 70 (M): CB 31.380 31.380 32.321 -0.941 RESID 71 (D): N 120.118 120.118 115.284 4.834 RESID 71 (D): HA 4.390 4.390 4.758 -0.368 RESID 71 (D): CA 57.730 57.730 54.397 3.333 RESID 71 (D): CB 40.050 40.050 40.749 -0.700 RESID 72 (R): N 118.091 118.091 118.262 -0.171 RESID 72 (R): HA 4.107 4.107 4.422 -0.315 RESID 72 (R): CA 58.260 58.260 57.669 0.591 RESID 72 (R): CB 31.091 31.091 30.781 0.310 RESID 73 (Y): N 121.878 121.878 117.659 4.219 RESID 73 (Y): HA 4.178 4.178 4.606 -0.428 RESID 73 (Y): CA 61.440 61.440 55.478 5.962 RESID 73 (Y): CB 38.677 38.677 36.502 2.175 RESID 74 (K): N 119.791 119.791 122.270 -2.479 RESID 74 (K): HA 3.564 3.564 3.642 -0.078 RESID 74 (K): CA 60.621 60.621 59.830 0.791 RESID 74 (K): CB 32.225 32.225 31.972 0.253 RESID 75 (E): N 116.140 116.140 117.372 -1.232 RESID 75 (E): HA 4.004 4.004 4.088 -0.084 RESID 75 (E): CA 59.293 59.293 58.725 0.568 RESID 75 (E): CB 29.627 29.627 28.910 0.717 RESID 76 (M): N 119.200 119.200 119.103 0.097 RESID 76 (M): HA 4.250 4.250 4.204 0.046 RESID 76 (M): CA 60.058 60.058 58.443 1.615 RESID 76 (M): CB 32.751 32.751 32.686 0.065 RESID 77 (L): N 125.191 125.191 120.904 4.287 RESID 77 (L): HA 3.703 3.703 4.063 -0.360 RESID 77 (L): CA 58.589 58.589 57.263 1.327 RESID 77 (L): CB 41.650 41.650 41.933 -0.283 RESID 78 (D): N 119.843 119.843 119.906 -0.063 RESID 78 (D): HA 4.177 4.177 4.369 -0.192 RESID 78 (D): CA 58.584 58.584 57.036 1.548 RESID 78 (D): CB 42.352 42.352 40.782 1.569 RESID 79 (A): N 117.168 117.168 119.096 -1.928 RESID 79 (A): HA 4.077 4.077 4.206 -0.129 RESID 79 (A): CA 55.317 55.317 53.855 1.462 RESID 79 (A): CB 18.335 18.335 18.847 -0.512 RESID 80 (N): N 115.882 115.882 115.682 0.200 RESID 80 (N): HA 4.416 4.416 4.780 -0.364 RESID 80 (N): CA 57.791 57.791 53.825 3.966 RESID 80 (N): CB 40.251 40.251 39.116 1.135 RESID 81 (M): N 120.945 120.945 119.031 1.914 RESID 81 (M): HA 4.129 4.129 4.388 -0.259 RESID 81 (M): CA 58.954 58.954 55.815 3.139 RESID 81 (M): CB 31.937 31.937 32.372 -0.435 RESID 82 (E): N 116.578 116.578 113.763 2.815 RESID 82 (E): HA 3.979 3.979 4.070 -0.091 RESID 82 (E): CA 59.214 59.214 58.114 1.100 RESID 82 (E): CB 29.207 29.207 29.066 0.141 RESID 83 (D): N 119.199 119.199 118.868 0.331 RESID 83 (D): HA 4.399 4.399 4.715 -0.316 RESID 83 (D): CA 57.554 57.554 54.442 3.112 RESID 83 (D): CB 42.088 42.088 41.587 0.501 RESID 84 (Y): N 117.904 117.904 120.508 -2.604 RESID 84 (Y): HA 3.931 3.931 4.259 -0.328 RESID 84 (Y): CA 63.663 63.663 61.383 2.280 RESID 84 (Y): CB 39.134 39.134 37.283 1.851 RESID 85 (I): N 116.362 116.362 118.687 -2.325 RESID 85 (I): HA 3.752 3.752 3.704 0.048 RESID 85 (I): CA 66.287 66.287 64.239 2.048 RESID 85 (I): CB 38.815 38.815 38.025 0.790 RESID 86 (E): N 117.696 117.696 119.253 -1.557 RESID 86 (E): HA 3.896 3.896 4.086 -0.190 RESID 86 (E): CA 59.290 59.290 59.167 0.123 RESID 86 (E): CB 29.660 29.660 29.044 0.616 RESID 87 (N): N 113.943 113.943 115.934 -1.991 RESID 87 (N): HA 4.933 4.933 4.731 0.202 RESID 87 (N): CA 52.462 52.462 53.614 -1.153 RESID 87 (N): CB 38.847 38.847 38.745 0.102 RESID 88 (F): N 123.733 123.733 123.200 0.533 RESID 88 (F): HA 4.141 4.141 4.264 -0.123 RESID 88 (F): CA 63.888 63.888 62.472 1.416 RESID 88 (F): CB 41.768 41.768 39.231 2.537 RESID 89 (D): N 117.257 117.257 118.111 -0.854 RESID 89 (D): HA 4.386 4.386 4.066 0.320 RESID 89 (D): CA 57.468 57.468 57.408 0.060 RESID 89 (D): CB 39.886 39.886 40.604 -0.718 RESID 90 (H): N 121.385 121.385 119.415 1.970 RESID 90 (H): HA 4.294 4.294 4.088 0.206 RESID 90 (H): CA 59.081 59.081 59.605 -0.524 RESID 90 (H): CB 29.949 29.949 29.816 0.133 RESID 91 (Y): N 118.440 118.440 118.737 -0.297 RESID 91 (Y): HA 4.192 4.192 4.542 -0.350 RESID 91 (Y): CA 59.618 59.618 60.871 -1.253 RESID 91 (Y): CB 36.860 36.860 37.953 -1.093 RESID 92 (R): N 119.028 119.028 117.409 1.619 RESID 92 (R): HA 4.023 4.023 4.114 -0.091 RESID 92 (R): CA 57.308 57.308 57.518 -0.210 RESID 92 (R): CB 29.129 29.129 29.520 -0.391 RESID 93 (A): N 120.513 120.513 118.559 1.954 RESID 93 (A): HA 4.211 4.211 4.240 -0.029 RESID 93 (A): CA 53.603 53.603 53.735 -0.132 RESID 93 (A): CB 18.864 18.864 19.315 -0.451 RESID 94 (T): N 108.668 108.668 111.409 -2.741 RESID 94 (T): HA 4.249 4.249 4.150 0.099 RESID 94 (T): CA 62.170 62.170 63.968 -1.798 RESID 94 (T): CB 70.164 70.164 69.346 0.818 RESID 95 (Q): N 122.873 122.873 121.417 1.456 RESID 95 (Q): HA 4.288 4.288 4.375 -0.087 RESID 95 (Q): CA 56.073 56.073 55.933 0.140 RESID 95 (Q): CB 28.903 28.903 29.652 -0.749 N HA C CA CB H RESID 3 (N): ----- -0.349 ----- 0.512 -1.107 ----- RESID 4 (E): -1.444 -0.098 ----- -1.111 -0.272 ----- RESID 5 (N): 1.216 -0.102 ----- 1.705 -0.757 ----- RESID 6 (A): 0.938 0.026 ----- 4.521 -0.988 ----- RESID 7 (F): 0.276 -0.901 ----- 6.975 3.022 ----- RESID 8 (Y): -6.735 -0.113 ----- -1.598 0.415 ----- RESID 9 (A): 6.178 -0.194 ----- 1.748 -0.351 ----- RESID 10 (R): -0.366 -0.441 ----- 2.105 0.120 ----- RESID 11 (A): -3.560 0.046 ----- 0.067 1.132 ----- RESID 12 (T): 1.974 -0.255 ----- 1.000 0.012 ----- RESID 13 (E): 0.233 -0.426 ----- 0.977 0.190 ----- RESID 14 (L): -1.344 -0.579 ----- 0.544 0.752 ----- RESID 15 (I): 1.086 -0.051 ----- 1.025 1.028 ----- RESID 16 (K): -1.641 -0.185 ----- 0.628 -0.048 ----- RESID 17 (L): 1.287 -0.117 ----- -0.043 -0.769 ----- RESID 18 (A): 2.153 -0.435 ----- 0.046 -0.575 ----- RESID 19 (N): -0.384 0.084 ----- -0.397 -0.840 ----- RESID 20 (Q): 4.139 -0.287 ----- 0.829 -0.592 ----- RESID 21 (Q): 2.051 -0.266 ----- 0.318 -0.986 ----- RESID 22 (N): -2.215 -0.058 ----- 0.023 1.116 ----- RESID 23 (Q): -0.334 -0.191 ----- 0.388 -0.185 ----- RESID 24 (N): -0.274 -0.298 ----- 0.704 -1.554 ----- RESID 25 (T): 1.086 -0.205 ----- 0.232 0.143 ----- RESID 26 (E): -0.653 -0.096 ----- 0.101 0.121 ----- RESID 27 (I): -2.477 0.080 ----- -0.609 0.276 ----- RESID 28 (Q): -2.858 0.186 ----- -1.251 0.517 ----- RESID 29 (T): 0.024 -0.139 ----- -0.460 0.126 ----- RESID 30 (G): 0.468 ----- ----- 1.503 ----- ----- RESID 31 (E): -1.028 0.177 ----- 0.359 -0.304 ----- RESID 32 (V): 4.400 -0.360 ----- 1.152 -0.774 ----- RESID 33 (S): -2.214 -0.057 ----- 0.050 0.338 ----- RESID 34 (A): -2.834 0.315 ----- 0.761 0.404 ----- RESID 35 (S): -4.145 -0.895 ----- -0.014 -0.400 ----- RESID 36 (F): 3.670 0.182 ----- -3.893 -1.346 ----- RESID 37 (M): 0.044 -0.266 ----- 0.053 0.570 ----- RESID 38 (W): 0.218 -0.177 ----- 1.212 0.380 ----- RESID 39 (A): -1.779 -0.105 ----- 0.525 2.553 ----- RESID 40 (L): -3.088 -1.150 ----- -0.042 -0.798 ----- RESID 41 (A): -1.756 -0.233 ----- -0.242 -0.486 ----- RESID 42 (R): 1.715 -0.597 ----- 1.527 -1.058 ----- RESID 43 (Y): 2.266 -0.377 ----- 1.980 0.578 ----- RESID 44 (N): -1.396 -0.422 ----- 0.772 -0.141 ----- RESID 45 (A): 2.748 -0.405 ----- 1.395 0.531 ----- RESID 46 (W): -2.057 -1.339 ----- 0.168 -2.433 ----- RESID 47 (F): 3.281 -1.393 ----- -0.668 -0.210 ----- RESID 48 (G): 2.059 ----- ----- 0.176 ----- ----- RESID 49 (S): 4.184 ----- ----- 2.457 -0.055 ----- RESID 50 (T): 1.367 -0.423 ----- 1.957 0.055 ----- RESID 51 (S): -2.354 -0.244 ----- -1.252 -0.758 ----- RESID 52 (F): 2.153 0.211 ----- -0.207 0.160 ----- RESID 53 (E): 0.616 0.056 ----- 1.167 1.523 ----- RESID 54 (T): -7.924 0.101 ----- -2.630 2.471 ----- RESID 55 (K): -1.233 -1.183 ----- -0.776 1.399 ----- RESID 56 (E): -0.803 -0.263 ----- 0.954 -0.720 ----- RESID 57 (Q): 1.886 -0.109 ----- 0.784 0.024 ----- RESID 58 (M): -2.710 -2.196 ----- -0.647 -2.105 ----- RESID 59 (Q): -2.552 -0.529 ----- 0.649 0.208 ----- RESID 60 (A): -1.597 -0.191 ----- 0.418 -0.117 ----- RESID 61 (K): -1.380 -0.143 ----- -0.899 0.210 ----- RESID 62 (K): 0.512 -0.315 ----- 0.921 1.092 ----- RESID 63 (Q): -0.531 -0.395 ----- 0.919 -0.141 ----- RESID 64 (E): -0.305 -0.065 ----- 0.618 0.219 ----- RESID 65 (M): 3.923 -0.393 ----- 1.766 1.346 ----- RESID 66 (M): 0.540 0.123 ----- 1.942 -1.625 ----- RESID 67 (D): -1.324 -0.036 ----- 0.188 -1.461 ----- RESID 68 (Y): 7.333 -0.510 ----- 4.539 -0.083 ----- RESID 69 (Y): -0.225 0.114 ----- 3.613 -0.444 ----- RESID 70 (M): -0.147 0.368 ----- 0.350 -0.941 ----- RESID 71 (D): 4.834 -0.368 ----- 3.333 -0.700 ----- RESID 72 (R): -0.171 -0.315 ----- 0.591 0.310 ----- RESID 73 (Y): 4.219 -0.428 ----- 5.962 2.175 ----- RESID 74 (K): -2.479 -0.078 ----- 0.791 0.253 ----- RESID 75 (E): -1.232 -0.084 ----- 0.568 0.717 ----- RESID 76 (M): 0.097 0.046 ----- 1.615 0.065 ----- RESID 77 (L): 4.287 -0.360 ----- 1.327 -0.283 ----- RESID 78 (D): -0.063 -0.192 ----- 1.548 1.569 ----- RESID 79 (A): -1.928 -0.129 ----- 1.462 -0.512 ----- RESID 80 (N): 0.200 -0.364 ----- 3.966 1.135 ----- RESID 81 (M): 1.914 -0.259 ----- 3.139 -0.435 ----- RESID 82 (E): 2.815 -0.091 ----- 1.100 0.141 ----- RESID 83 (D): 0.331 -0.316 ----- 3.112 0.501 ----- RESID 84 (Y): -2.604 -0.328 ----- 2.280 1.851 ----- RESID 85 (I): -2.325 0.048 ----- 2.048 0.790 ----- RESID 86 (E): -1.557 -0.190 ----- 0.123 0.616 ----- RESID 87 (N): -1.991 0.202 ----- -1.153 0.102 ----- RESID 88 (F): 0.533 -0.123 ----- 1.416 2.537 ----- RESID 89 (D): -0.854 0.320 ----- 0.060 -0.718 ----- RESID 90 (H): 1.970 0.206 ----- -0.524 0.133 ----- RESID 91 (Y): -0.297 -0.350 ----- -1.253 -1.093 ----- RESID 92 (R): 1.619 -0.091 ----- -0.210 -0.391 ----- RESID 93 (A): 1.954 -0.029 ----- -0.132 -0.451 ----- RESID 94 (T): -2.741 0.099 ----- -1.798 0.818 ----- RESID 95 (Q): 1.456 -0.087 ----- 0.140 -0.749 ----- DATA CS_STAT_INFO N RMS: 2.526 ppm Count: 92 Average Difference: -0.069 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 93 Average Difference: 0.241 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.786 ppm Count: 94 Average Difference: -0.774 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 92 Average Difference: -0.060 +/- 0.996 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 (N): HA 4.590 4.590 4.748 -0.158 RESID 2 (N): CA 53.554 53.554 53.772 -0.218 RESID 2 (N): CB 38.650 38.650 39.142 -0.492 RESID 3 (N): HA 4.526 4.526 4.944 -0.418 RESID 3 (N): CA 53.720 53.720 52.700 1.020 RESID 3 (N): CB 38.473 38.473 41.188 -2.716 RESID 4 (E): N 121.638 121.638 123.838 -2.200 RESID 4 (E): HA 4.086 4.086 4.324 -0.238 RESID 4 (E): CA 57.656 57.656 58.544 -0.888 RESID 4 (E): CB 29.649 29.649 29.761 -0.112 RESID 5 (N): N 118.543 118.543 116.554 1.989 RESID 5 (N): HA 4.531 4.531 4.828 -0.297 RESID 5 (N): CA 55.114 55.114 53.968 1.146 RESID 5 (N): CB 38.417 38.417 39.586 -1.169 RESID 6 (A): N 123.531 123.531 121.406 2.125 RESID 6 (A): HA 4.057 4.057 4.288 -0.231 RESID 6 (A): CA 55.266 55.266 50.619 4.647 RESID 6 (A): CB 18.099 18.099 19.435 -1.336 RESID 7 (F): N 119.588 119.588 116.586 3.002 RESID 7 (F): HA 3.777 3.777 4.837 -1.060 RESID 7 (F): CA 61.179 61.179 54.664 6.514 RESID 7 (F): CB 38.947 38.947 36.050 2.897 RESID 8 (Y): N 116.300 116.300 122.833 -6.533 RESID 8 (Y): HA 4.007 4.007 4.141 -0.134 RESID 8 (Y): CA 61.117 61.117 62.822 -1.705 RESID 8 (Y): CB 37.370 37.370 37.155 0.215 RESID 9 (A): N 124.516 124.516 118.616 5.900 RESID 9 (A): HA 4.074 4.074 4.231 -0.157 RESID 9 (A): CA 55.415 55.415 54.050 1.365 RESID 9 (A): CB 17.797 17.797 18.384 -0.587 RESID 10 (R): N 118.255 118.255 118.721 -0.466 RESID 10 (R): HA 3.857 3.857 4.389 -0.532 RESID 10 (R): CA 60.070 60.070 57.041 3.029 RESID 10 (R): CB 31.179 31.179 30.595 0.584 RESID 11 (A): N 119.258 119.258 122.713 -3.455 RESID 11 (A): HA 4.079 4.079 4.071 0.008 RESID 11 (A): CA 55.152 55.152 55.174 -0.022 RESID 11 (A): CB 19.072 19.072 17.860 1.212 RESID 12 (T): N 114.669 114.669 112.837 1.832 RESID 12 (T): HA 3.761 3.761 4.108 -0.347 RESID 12 (T): CA 67.028 67.028 65.685 1.343 RESID 12 (T): CB 68.661 68.661 68.625 0.036 RESID 13 (E): N 120.838 120.838 120.613 0.225 RESID 13 (E): HA 3.782 3.782 4.205 -0.423 RESID 13 (E): CA 59.781 59.781 58.836 0.945 RESID 13 (E): CB 29.713 29.713 29.514 0.199 RESID 14 (L): N 119.831 119.831 120.705 -0.874 RESID 14 (L): HA 3.616 3.616 4.211 -0.595 RESID 14 (L): CA 58.363 58.363 57.768 0.595 RESID 14 (L): CB 42.109 42.109 41.474 0.635 RESID 15 (I): N 119.150 119.150 117.935 1.215 RESID 15 (I): HA 3.376 3.376 3.489 -0.113 RESID 15 (I): CA 66.274 66.274 64.999 1.275 RESID 15 (I): CB 38.343 38.343 37.382 0.961 RESID 16 (K): N 118.734 118.734 118.809 -0.075 RESID 16 (K): HA 3.808 3.808 4.054 -0.246 RESID 16 (K): CA 59.950 59.950 58.622 1.328 RESID 16 (K): CB 32.109 32.109 32.220 -0.111 RESID 17 (L): N 121.376 121.376 120.208 1.168 RESID 17 (L): HA 4.017 4.017 4.230 -0.213 RESID 17 (L): CA 57.733 57.733 57.304 0.429 RESID 17 (L): CB 40.385 40.385 41.305 -0.920 RESID 18 (A): N 123.298 123.298 121.175 2.123 RESID 18 (A): HA 3.547 3.547 4.083 -0.536 RESID 18 (A): CA 55.031 55.031 54.845 0.186 RESID 18 (A): CB 17.716 17.716 18.483 -0.767 RESID 19 (N): N 114.581 114.581 115.243 -0.662 RESID 19 (N): HA 4.504 4.504 4.573 -0.069 RESID 19 (N): CA 55.633 55.633 55.520 0.113 RESID 19 (N): CB 37.683 37.683 38.539 -0.856 RESID 20 (Q): N 122.054 122.054 118.189 3.865 RESID 20 (Q): HA 3.959 3.959 4.252 -0.293 RESID 20 (Q): CA 58.913 58.913 58.141 0.772 RESID 20 (Q): CB 28.293 28.293 28.824 -0.531 RESID 21 (Q): N 120.962 120.962 118.122 2.840 RESID 21 (Q): HA 3.863 3.863 4.229 -0.366 RESID 21 (Q): CA 58.371 58.371 58.124 0.247 RESID 21 (Q): CB 27.603 27.603 28.442 -0.839 RESID 22 (N): N 114.486 114.486 117.049 -2.563 RESID 22 (N): HA 4.550 4.550 4.548 0.002 RESID 22 (N): CA 53.545 53.545 53.858 -0.313 RESID 22 (N): CB 39.752 39.752 38.484 1.268 RESID 23 (Q): N 117.002 117.002 116.449 0.553 RESID 23 (Q): HA 4.121 4.121 4.267 -0.146 RESID 23 (Q): CA 56.336 56.336 55.607 0.729 RESID 23 (Q): CB 28.367 28.367 28.692 -0.325 RESID 24 (N): N 117.868 117.868 119.481 -1.613 RESID 24 (N): HA 4.554 4.554 4.695 -0.141 RESID 24 (N): CA 53.550 53.550 53.665 -0.115 RESID 24 (N): CB 38.856 38.856 38.959 -0.103 RESID 25 (T): N 115.612 115.612 120.631 -5.019 RESID 25 (T): HA 4.193 4.193 4.154 0.039 RESID 25 (T): CA 63.026 63.026 64.197 -1.171 RESID 25 (T): CB 69.388 69.388 68.945 0.443 RESID 26 (E): N 119.600 119.600 119.010 0.590 RESID 26 (E): HA 4.213 4.213 4.319 -0.106 RESID 26 (E): CA 56.803 56.803 56.239 0.564 RESID 26 (E): CB 29.566 29.566 29.376 0.190 RESID 27 (I): N 118.383 118.383 121.280 -2.897 RESID 27 (I): HA 4.320 4.320 4.213 0.107 RESID 27 (I): CA 59.638 59.638 60.369 -0.731 RESID 27 (I): CB 39.531 39.531 39.343 0.188 RESID 28 (Q): N 122.321 122.321 123.132 -0.811 RESID 28 (Q): HA 4.593 4.593 4.435 0.158 RESID 28 (Q): CA 54.684 54.684 55.666 -0.982 RESID 28 (Q): CB 30.183 30.183 29.169 1.014 RESID 29 (T): N 119.517 119.517 118.157 1.360 RESID 29 (T): HA 3.916 3.916 3.967 -0.051 RESID 29 (T): CA 65.895 65.895 66.109 -0.214 RESID 29 (T): CB 68.708 68.708 68.627 0.081 RESID 30 (G): N 109.285 109.285 108.565 0.720 RESID 30 (G): CA 47.126 47.126 46.325 0.801 RESID 31 (E): N 120.940 120.940 121.246 -0.306 RESID 31 (E): HA 4.259 4.259 4.329 -0.070 RESID 31 (E): CA 59.424 59.424 58.640 0.784 RESID 31 (E): CB 29.410 29.410 29.332 0.078 RESID 32 (V): N 122.718 122.718 120.156 2.562 RESID 32 (V): HA 3.568 3.568 3.887 -0.319 RESID 32 (V): CA 66.122 66.122 65.805 0.317 RESID 32 (V): CB 31.157 31.157 31.115 0.042 RESID 33 (S): N 114.886 114.886 116.281 -1.395 RESID 33 (S): HA 4.112 4.112 4.199 -0.087 RESID 33 (S): CA 62.119 62.119 62.003 0.116 RESID 33 (S): CB 63.293 63.293 62.655 0.638 RESID 34 (A): N 121.240 121.240 123.614 -2.374 RESID 34 (A): HA 4.505 4.505 4.269 0.236 RESID 34 (A): CA 55.790 55.790 54.789 1.001 RESID 34 (A): CB 18.845 18.845 18.164 0.681 RESID 35 (S): N 111.131 111.131 116.224 -5.093 RESID 35 (S): HA 3.420 3.420 4.344 -0.924 RESID 35 (S): CA 61.316 61.316 62.346 -1.030 RESID 35 (S): CB 62.547 62.547 63.166 -0.619 RESID 36 (F): N 127.676 127.676 123.181 4.495 RESID 36 (F): HA 4.490 4.490 4.251 0.239 RESID 36 (F): CA 57.592 57.592 61.431 -3.839 RESID 36 (F): CB 38.111 38.111 39.347 -1.236 RESID 37 (M): N 119.851 119.851 120.245 -0.394 RESID 37 (M): HA 3.859 3.859 4.169 -0.310 RESID 37 (M): CA 59.444 59.444 58.572 0.872 RESID 37 (M): CB 33.517 33.517 32.304 1.213 RESID 38 (W): N 121.153 121.153 120.298 0.855 RESID 38 (W): HA 3.981 3.981 4.246 -0.265 RESID 38 (W): CA 62.129 62.129 60.224 1.905 RESID 38 (W): CB 29.930 29.930 29.665 0.265 RESID 39 (A): N 119.518 119.518 122.204 -2.686 RESID 39 (A): HA 3.880 3.880 3.845 0.035 RESID 39 (A): CA 55.231 55.231 54.782 0.449 RESID 39 (A): CB 20.477 20.477 17.821 2.656 RESID 40 (L): N 116.794 116.794 119.681 -2.887 RESID 40 (L): HA 2.741 2.741 3.897 -1.156 RESID 40 (L): CA 56.979 56.979 56.978 0.001 RESID 40 (L): CB 40.563 40.563 41.357 -0.794 RESID 41 (A): N 120.249 120.249 121.731 -1.482 RESID 41 (A): HA 3.663 3.663 3.855 -0.192 RESID 41 (A): CA 54.943 54.943 55.087 -0.144 RESID 41 (A): CB 17.512 17.512 18.020 -0.508 RESID 42 (R): N 118.787 118.787 117.778 1.009 RESID 42 (R): HA 3.315 3.315 3.868 -0.553 RESID 42 (R): CA 60.027 60.027 58.708 1.319 RESID 42 (R): CB 29.084 29.084 30.110 -1.026 RESID 43 (Y): N 122.429 122.429 119.791 2.638 RESID 43 (Y): HA 3.956 3.956 4.121 -0.165 RESID 43 (Y): CA 63.225 63.225 61.054 2.171 RESID 43 (Y): CB 39.819 39.819 38.608 1.211 RESID 44 (N): N 116.736 116.736 116.709 0.027 RESID 44 (N): HA 4.170 4.170 4.607 -0.437 RESID 44 (N): CA 56.267 56.267 55.225 1.042 RESID 44 (N): CB 37.894 37.894 38.154 -0.260 RESID 45 (A): N 124.950 124.950 122.608 2.342 RESID 45 (A): HA 3.862 3.862 4.219 -0.357 RESID 45 (A): CA 55.465 55.465 54.468 0.997 RESID 45 (A): CB 18.587 18.587 18.071 0.516 RESID 46 (W): N 119.686 119.686 120.706 -1.020 RESID 46 (W): HA 2.849 2.849 4.150 -1.301 RESID 46 (W): CA 60.783 60.783 60.455 0.329 RESID 46 (W): CB 26.470 26.470 29.069 -2.599 RESID 47 (F): N 121.090 121.090 116.760 4.330 RESID 47 (F): HA 2.939 2.939 4.262 -1.323 RESID 47 (F): CA 59.116 59.116 59.930 -0.814 RESID 47 (F): CB 38.212 38.212 38.654 -0.442 RESID 48 (G): N 109.386 109.386 108.323 1.063 RESID 48 (G): CA 47.209 47.209 47.330 -0.121 RESID 49 (S): N 118.098 118.098 114.366 3.732 RESID 49 (S): CA 62.016 62.016 59.579 2.437 RESID 49 (S): CB 63.411 63.411 63.091 0.320 RESID 50 (T): N 110.801 110.801 110.205 0.596 RESID 50 (T): HA 3.851 3.851 4.284 -0.433 RESID 50 (T): CA 63.914 63.914 63.035 0.879 RESID 50 (T): CB 69.676 69.676 69.513 0.163 RESID 51 (S): N 115.249 115.249 118.183 -2.934 RESID 51 (S): HA 3.990 3.990 4.217 -0.227 RESID 51 (S): CA 59.360 59.360 60.448 -1.088 RESID 51 (S): CB 63.142 63.142 63.763 -0.621 RESID 52 (F): N 118.004 118.004 115.532 2.472 RESID 52 (F): HA 4.861 4.861 4.544 0.317 RESID 52 (F): CA 57.045 57.045 57.229 -0.184 RESID 52 (F): CB 42.165 42.165 42.140 0.025 RESID 53 (E): N 119.224 119.224 118.640 0.584 RESID 53 (E): HA 4.415 4.415 4.386 0.029 RESID 53 (E): CA 57.653 57.653 56.796 0.857 RESID 53 (E): CB 31.679 31.679 30.495 1.184 RESID 54 (T): N 105.230 105.230 112.325 -7.095 RESID 54 (T): HA 4.529 4.529 4.553 -0.024 RESID 54 (T): CA 58.360 58.360 59.848 -1.488 RESID 54 (T): CB 73.366 73.366 71.926 1.440 RESID 55 (K): N 122.509 122.509 121.699 0.810 RESID 55 (K): HA 2.752 2.752 3.994 -1.242 RESID 55 (K): CA 58.567 58.567 59.011 -0.444 RESID 55 (K): CB 32.829 32.829 31.935 0.894 RESID 56 (E): N 117.867 117.867 119.264 -1.397 RESID 56 (E): HA 3.785 3.785 4.010 -0.225 RESID 56 (E): CA 60.334 60.334 60.067 0.267 RESID 56 (E): CB 28.185 28.185 28.973 -0.788 RESID 57 (Q): N 119.487 119.487 117.783 1.704 RESID 57 (Q): HA 3.788 3.788 3.754 0.034 RESID 57 (Q): CA 58.056 58.056 57.596 0.460 RESID 57 (Q): CB 28.577 28.577 28.060 0.517 RESID 58 (M): N 118.284 118.284 121.108 -2.824 RESID 58 (M): HA 2.029 2.029 4.271 -2.242 RESID 58 (M): CA 58.862 58.862 59.482 -0.620 RESID 58 (M): CB 30.814 30.814 32.915 -2.101 RESID 59 (Q): N 116.663 116.663 119.507 -2.844 RESID 59 (Q): HA 3.578 3.578 4.119 -0.541 RESID 59 (Q): CA 59.361 59.361 58.674 0.687 RESID 59 (Q): CB 28.975 28.975 28.747 0.228 RESID 60 (A): N 119.084 119.084 121.359 -2.275 RESID 60 (A): HA 4.028 4.028 4.212 -0.184 RESID 60 (A): CA 54.245 54.245 54.101 0.144 RESID 60 (A): CB 18.161 18.161 18.397 -0.236 RESID 61 (K): N 115.215 115.215 116.510 -1.295 RESID 61 (K): HA 4.517 4.517 4.687 -0.170 RESID 61 (K): CA 54.188 54.188 55.380 -1.192 RESID 61 (K): CB 33.239 33.239 32.741 0.498 RESID 62 (K): N 122.199 122.199 120.668 1.531 RESID 62 (K): HA 3.582 3.582 3.912 -0.330 RESID 62 (K): CA 61.271 61.271 60.408 0.863 RESID 62 (K): CB 33.052 33.052 31.783 1.269 RESID 63 (Q): N 117.101 117.101 118.982 -1.881 RESID 63 (Q): HA 3.767 3.767 4.069 -0.302 RESID 63 (Q): CA 58.948 58.948 58.686 0.262 RESID 63 (Q): CB 27.823 27.823 27.824 -0.001 RESID 64 (E): N 119.459 119.459 119.238 0.221 RESID 64 (E): HA 4.035 4.035 4.136 -0.101 RESID 64 (E): CA 59.672 59.672 58.991 0.681 RESID 64 (E): CB 29.755 29.755 28.915 0.840 RESID 65 (M): N 118.493 118.493 114.311 4.182 RESID 65 (M): HA 4.077 4.077 4.333 -0.256 RESID 65 (M): CA 59.488 59.488 57.905 1.583 RESID 65 (M): CB 34.335 34.335 33.061 1.274 RESID 66 (M): N 117.848 117.848 119.292 -1.444 RESID 66 (M): HA 4.127 4.127 4.246 -0.119 RESID 66 (M): CA 59.790 59.790 58.703 1.087 RESID 66 (M): CB 31.196 31.196 32.149 -0.953 RESID 67 (D): N 118.987 118.987 120.738 -1.751 RESID 67 (D): HA 4.283 4.283 4.394 -0.111 RESID 67 (D): CA 57.892 57.892 57.468 0.424 RESID 67 (D): CB 39.885 39.885 40.779 -0.894 RESID 68 (Y): N 119.790 119.790 118.086 1.704 RESID 68 (Y): HA 4.118 4.118 4.610 -0.492 RESID 68 (Y): CA 61.588 61.588 60.340 1.248 RESID 68 (Y): CB 37.806 37.806 39.136 -1.330 RESID 69 (Y): N 118.552 118.552 117.133 1.419 RESID 69 (Y): HA 4.057 4.057 4.193 -0.136 RESID 69 (Y): CA 62.536 62.536 59.879 2.657 RESID 69 (Y): CB 37.582 37.582 37.865 -0.283 RESID 70 (M): N 117.939 117.939 116.651 1.288 RESID 70 (M): HA 4.489 4.489 4.315 0.174 RESID 70 (M): CA 58.947 58.947 58.138 0.809 RESID 70 (M): CB 31.380 31.380 33.161 -1.781 RESID 71 (D): N 120.118 120.118 117.942 2.176 RESID 71 (D): HA 4.390 4.390 4.888 -0.498 RESID 71 (D): CA 57.730 57.730 53.298 4.432 RESID 71 (D): CB 40.050 40.050 40.243 -0.193 RESID 72 (R): N 118.091 118.091 122.829 -4.738 RESID 72 (R): HA 4.107 4.107 4.556 -0.449 RESID 72 (R): CA 58.260 58.260 56.946 1.314 RESID 72 (R): CB 31.091 31.091 32.897 -1.806 RESID 73 (Y): N 121.878 121.878 119.595 2.283 RESID 73 (Y): HA 4.178 4.178 4.779 -0.601 RESID 73 (Y): CA 61.440 61.440 55.444 5.996 RESID 73 (Y): CB 38.677 38.677 37.485 1.192 RESID 74 (K): N 119.791 119.791 122.282 -2.491 RESID 74 (K): HA 3.564 3.564 3.760 -0.196 RESID 74 (K): CA 60.621 60.621 60.510 0.111 RESID 74 (K): CB 32.225 32.225 31.953 0.271 RESID 75 (E): N 116.140 116.140 118.042 -1.902 RESID 75 (E): HA 4.004 4.004 4.043 -0.039 RESID 75 (E): CA 59.293 59.293 58.863 0.430 RESID 75 (E): CB 29.627 29.627 28.650 0.977 RESID 76 (M): N 119.200 119.200 119.065 0.135 RESID 76 (M): HA 4.250 4.250 4.138 0.112 RESID 76 (M): CA 60.058 60.058 58.619 1.439 RESID 76 (M): CB 32.751 32.751 32.636 0.115 RESID 77 (L): N 125.191 125.191 120.414 4.777 RESID 77 (L): HA 3.703 3.703 3.857 -0.154 RESID 77 (L): CA 58.589 58.589 57.540 1.049 RESID 77 (L): CB 41.650 41.650 41.770 -0.120 RESID 78 (D): N 119.843 119.843 119.768 0.075 RESID 78 (D): HA 4.177 4.177 4.208 -0.031 RESID 78 (D): CA 58.584 58.584 57.565 1.019 RESID 78 (D): CB 42.352 42.352 40.879 1.473 RESID 79 (A): N 117.168 117.168 118.456 -1.288 RESID 79 (A): HA 4.077 4.077 4.061 0.016 RESID 79 (A): CA 55.317 55.317 54.311 1.006 RESID 79 (A): CB 18.335 18.335 18.868 -0.533 RESID 80 (N): N 115.882 115.882 114.757 1.125 RESID 80 (N): HA 4.416 4.416 4.730 -0.314 RESID 80 (N): CA 57.791 57.791 54.557 3.234 RESID 80 (N): CB 40.251 40.251 39.161 1.090 RESID 81 (M): N 120.945 120.945 120.250 0.695 RESID 81 (M): HA 4.129 4.129 4.273 -0.144 RESID 81 (M): CA 58.954 58.954 57.883 1.071 RESID 81 (M): CB 31.937 31.937 32.143 -0.206 RESID 82 (E): N 116.578 116.578 116.622 -0.044 RESID 82 (E): HA 3.979 3.979 4.159 -0.180 RESID 82 (E): CA 59.214 59.214 57.898 1.316 RESID 82 (E): CB 29.207 29.207 28.338 0.869 RESID 83 (D): N 119.199 119.199 119.837 -0.638 RESID 83 (D): HA 4.399 4.399 4.462 -0.063 RESID 83 (D): CA 57.554 57.554 55.969 1.585 RESID 83 (D): CB 42.088 42.088 41.410 0.678 RESID 84 (Y): N 117.904 117.904 118.763 -0.859 RESID 84 (Y): HA 3.931 3.931 4.595 -0.664 RESID 84 (Y): CA 63.663 63.663 60.319 3.344 RESID 84 (Y): CB 39.134 39.134 38.884 0.250 RESID 85 (I): N 116.362 116.362 118.435 -2.073 RESID 85 (I): HA 3.752 3.752 3.720 0.032 RESID 85 (I): CA 66.287 66.287 65.210 1.077 RESID 85 (I): CB 38.815 38.815 37.940 0.875 RESID 86 (E): N 117.696 117.696 118.400 -0.704 RESID 86 (E): HA 3.896 3.896 4.181 -0.285 RESID 86 (E): CA 59.290 59.290 58.944 0.346 RESID 86 (E): CB 29.660 29.660 28.936 0.724 RESID 87 (N): N 113.943 113.943 116.233 -2.290 RESID 87 (N): HA 4.933 4.933 4.948 -0.015 RESID 87 (N): CA 52.462 52.462 53.259 -0.797 RESID 87 (N): CB 38.847 38.847 39.484 -0.637 RESID 88 (F): N 123.733 123.733 123.027 0.706 RESID 88 (F): HA 4.141 4.141 4.352 -0.211 RESID 88 (F): CA 63.888 63.888 62.850 1.038 RESID 88 (F): CB 41.768 41.768 39.327 2.441 RESID 89 (D): N 117.257 117.257 118.122 -0.865 RESID 89 (D): HA 4.386 4.386 4.101 0.285 RESID 89 (D): CA 57.468 57.468 57.355 0.113 RESID 89 (D): CB 39.886 39.886 40.623 -0.737 RESID 90 (H): N 121.385 121.385 118.884 2.501 RESID 90 (H): HA 4.294 4.294 4.182 0.112 RESID 90 (H): CA 59.081 59.081 59.416 -0.335 RESID 90 (H): CB 29.949 29.949 29.931 0.018 RESID 91 (Y): N 118.440 118.440 118.956 -0.516 RESID 91 (Y): HA 4.192 4.192 4.397 -0.205 RESID 91 (Y): CA 59.618 59.618 61.277 -1.659 RESID 91 (Y): CB 36.860 36.860 38.160 -1.300 RESID 92 (R): N 119.028 119.028 119.230 -0.202 RESID 92 (R): HA 4.023 4.023 3.845 0.178 RESID 92 (R): CA 57.308 57.308 58.178 -0.870 RESID 92 (R): CB 29.129 29.129 29.487 -0.358 RESID 93 (A): N 120.513 120.513 118.181 2.332 RESID 93 (A): HA 4.211 4.211 4.183 0.028 RESID 93 (A): CA 53.603 53.603 53.630 -0.027 RESID 93 (A): CB 18.864 18.864 19.082 -0.218 RESID 94 (T): N 108.668 108.668 110.408 -1.740 RESID 94 (T): HA 4.249 4.249 4.303 -0.054 RESID 94 (T): CA 62.170 62.170 62.676 -0.506 RESID 94 (T): CB 70.164 70.164 69.509 0.655 RESID 95 (Q): N 122.873 122.873 121.799 1.074 RESID 95 (Q): HA 4.288 4.288 4.393 -0.105 RESID 95 (Q): CA 56.073 56.073 56.091 -0.018 RESID 95 (Q): CB 28.903 28.903 29.962 -1.059 N HA C CA CB H RESID 3 (N): ----- -0.418 ----- 1.020 -2.716 ----- RESID 4 (E): -2.200 -0.238 ----- -0.888 -0.112 ----- RESID 5 (N): 1.989 -0.297 ----- 1.146 -1.169 ----- RESID 6 (A): 2.125 -0.231 ----- 4.647 -1.336 ----- RESID 7 (F): 3.002 -1.060 ----- 6.514 2.897 ----- RESID 8 (Y): -6.533 -0.134 ----- -1.705 0.215 ----- RESID 9 (A): 5.900 -0.157 ----- 1.365 -0.587 ----- RESID 10 (R): -0.466 -0.532 ----- 3.029 0.584 ----- RESID 11 (A): -3.455 0.008 ----- -0.022 1.212 ----- RESID 12 (T): 1.832 -0.347 ----- 1.343 0.036 ----- RESID 13 (E): 0.225 -0.423 ----- 0.945 0.199 ----- RESID 14 (L): -0.874 -0.595 ----- 0.595 0.635 ----- RESID 15 (I): 1.215 -0.113 ----- 1.275 0.961 ----- RESID 16 (K): -0.075 -0.246 ----- 1.328 -0.111 ----- RESID 17 (L): 1.168 -0.213 ----- 0.429 -0.920 ----- RESID 18 (A): 2.123 -0.536 ----- 0.186 -0.767 ----- RESID 19 (N): -0.662 -0.069 ----- 0.113 -0.856 ----- RESID 20 (Q): 3.865 -0.293 ----- 0.772 -0.531 ----- RESID 21 (Q): 2.840 -0.366 ----- 0.247 -0.839 ----- RESID 22 (N): -2.563 0.002 ----- -0.313 1.268 ----- RESID 23 (Q): 0.553 -0.146 ----- 0.729 -0.325 ----- RESID 24 (N): -1.613 -0.141 ----- -0.115 -0.103 ----- RESID 25 (T): -5.019 0.039 ----- -1.171 0.443 ----- RESID 26 (E): 0.590 -0.106 ----- 0.564 0.190 ----- RESID 27 (I): -2.897 0.107 ----- -0.731 0.188 ----- RESID 28 (Q): -0.811 0.158 ----- -0.982 1.014 ----- RESID 29 (T): 1.360 -0.051 ----- -0.214 0.081 ----- RESID 30 (G): 0.720 ----- ----- 0.801 ----- ----- RESID 31 (E): -0.306 -0.070 ----- 0.784 0.078 ----- RESID 32 (V): 2.562 -0.319 ----- 0.317 0.042 ----- RESID 33 (S): -1.395 -0.087 ----- 0.116 0.638 ----- RESID 34 (A): -2.374 0.236 ----- 1.001 0.681 ----- RESID 35 (S): -5.093 -0.924 ----- -1.030 -0.619 ----- RESID 36 (F): 4.495 0.239 ----- -3.839 -1.236 ----- RESID 37 (M): -0.394 -0.310 ----- 0.872 1.213 ----- RESID 38 (W): 0.855 -0.265 ----- 1.905 0.265 ----- RESID 39 (A): -2.686 0.035 ----- 0.449 2.656 ----- RESID 40 (L): -2.887 -1.156 ----- 0.001 -0.794 ----- RESID 41 (A): -1.482 -0.192 ----- -0.144 -0.508 ----- RESID 42 (R): 1.009 -0.553 ----- 1.319 -1.026 ----- RESID 43 (Y): 2.638 -0.165 ----- 2.171 1.211 ----- RESID 44 (N): 0.027 -0.437 ----- 1.042 -0.260 ----- RESID 45 (A): 2.342 -0.357 ----- 0.997 0.516 ----- RESID 46 (W): -1.020 -1.301 ----- 0.329 -2.599 ----- RESID 47 (F): 4.330 -1.323 ----- -0.814 -0.442 ----- RESID 48 (G): 1.063 ----- ----- -0.121 ----- ----- RESID 49 (S): 3.732 ----- ----- 2.437 0.320 ----- RESID 50 (T): 0.596 -0.433 ----- 0.879 0.163 ----- RESID 51 (S): -2.934 -0.227 ----- -1.088 -0.621 ----- RESID 52 (F): 2.472 0.317 ----- -0.184 0.025 ----- RESID 53 (E): 0.584 0.029 ----- 0.857 1.184 ----- RESID 54 (T): -7.095 -0.024 ----- -1.488 1.440 ----- RESID 55 (K): 0.810 -1.242 ----- -0.444 0.894 ----- RESID 56 (E): -1.397 -0.225 ----- 0.267 -0.788 ----- RESID 57 (Q): 1.704 0.034 ----- 0.460 0.517 ----- RESID 58 (M): -2.824 -2.242 ----- -0.620 -2.101 ----- RESID 59 (Q): -2.844 -0.541 ----- 0.687 0.228 ----- RESID 60 (A): -2.275 -0.184 ----- 0.144 -0.236 ----- RESID 61 (K): -1.295 -0.170 ----- -1.192 0.498 ----- RESID 62 (K): 1.531 -0.330 ----- 0.863 1.269 ----- RESID 63 (Q): -1.881 -0.302 ----- 0.262 -0.001 ----- RESID 64 (E): 0.221 -0.101 ----- 0.681 0.840 ----- RESID 65 (M): 4.182 -0.256 ----- 1.583 1.274 ----- RESID 66 (M): -1.444 -0.119 ----- 1.087 -0.953 ----- RESID 67 (D): -1.751 -0.111 ----- 0.424 -0.894 ----- RESID 68 (Y): 1.704 -0.492 ----- 1.248 -1.330 ----- RESID 69 (Y): 1.419 -0.136 ----- 2.657 -0.283 ----- RESID 70 (M): 1.288 0.174 ----- 0.809 -1.781 ----- RESID 71 (D): 2.176 -0.498 ----- 4.432 -0.193 ----- RESID 72 (R): -4.738 -0.449 ----- 1.314 -1.806 ----- RESID 73 (Y): 2.283 -0.601 ----- 5.996 1.192 ----- RESID 74 (K): -2.491 -0.196 ----- 0.111 0.271 ----- RESID 75 (E): -1.902 -0.039 ----- 0.430 0.977 ----- RESID 76 (M): 0.135 0.112 ----- 1.439 0.115 ----- RESID 77 (L): 4.777 -0.154 ----- 1.049 -0.120 ----- RESID 78 (D): 0.075 -0.031 ----- 1.019 1.473 ----- RESID 79 (A): -1.288 0.016 ----- 1.006 -0.533 ----- RESID 80 (N): 1.125 -0.314 ----- 3.234 1.090 ----- RESID 81 (M): 0.695 -0.144 ----- 1.071 -0.206 ----- RESID 82 (E): -0.044 -0.180 ----- 1.316 0.869 ----- RESID 83 (D): -0.638 -0.063 ----- 1.585 0.678 ----- RESID 84 (Y): -0.859 -0.664 ----- 3.344 0.250 ----- RESID 85 (I): -2.073 0.032 ----- 1.077 0.875 ----- RESID 86 (E): -0.704 -0.285 ----- 0.346 0.724 ----- RESID 87 (N): -2.290 -0.015 ----- -0.797 -0.637 ----- RESID 88 (F): 0.706 -0.211 ----- 1.038 2.441 ----- RESID 89 (D): -0.865 0.285 ----- 0.113 -0.737 ----- RESID 90 (H): 2.501 0.112 ----- -0.335 0.018 ----- RESID 91 (Y): -0.516 -0.205 ----- -1.659 -1.300 ----- RESID 92 (R): -0.202 0.178 ----- -0.870 -0.358 ----- RESID 93 (A): 2.332 0.028 ----- -0.027 -0.218 ----- RESID 94 (T): -1.740 -0.054 ----- -0.506 0.655 ----- RESID 95 (Q): 1.074 -0.105 ----- -0.018 -1.059 ----- DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 92 Average Difference: 0.043 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 93 Average Difference: 0.257 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.628 ppm Count: 94 Average Difference: -0.660 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 92 Average Difference: -0.033 +/- 1.018 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 (N): HA 4.590 4.590 4.806 -0.216 RESID 2 (N): CA 53.554 53.554 53.445 0.109 RESID 2 (N): CB 38.650 38.650 38.974 -0.324 RESID 3 (N): HA 4.526 4.526 4.978 -0.452 RESID 3 (N): CA 53.720 53.720 52.812 0.909 RESID 3 (N): CB 38.473 38.473 39.922 -1.449 RESID 4 (E): N 121.638 121.638 121.090 0.548 RESID 4 (E): HA 4.086 4.086 4.291 -0.205 RESID 4 (E): CA 57.656 57.656 58.377 -0.721 RESID 4 (E): CB 29.649 29.649 30.527 -0.878 RESID 5 (N): N 118.543 118.543 116.975 1.568 RESID 5 (N): HA 4.531 4.531 4.665 -0.134 RESID 5 (N): CA 55.114 55.114 53.392 1.722 RESID 5 (N): CB 38.417 38.417 39.515 -1.098 RESID 6 (A): N 123.531 123.531 122.018 1.513 RESID 6 (A): HA 4.057 4.057 4.122 -0.065 RESID 6 (A): CA 55.266 55.266 50.369 4.897 RESID 6 (A): CB 18.099 18.099 19.425 -1.326 RESID 7 (F): N 119.588 119.588 118.436 1.152 RESID 7 (F): HA 3.777 3.777 4.638 -0.861 RESID 7 (F): CA 61.179 61.179 54.284 6.895 RESID 7 (F): CB 38.947 38.947 35.901 3.046 RESID 8 (Y): N 116.300 116.300 123.524 -7.224 RESID 8 (Y): HA 4.007 4.007 4.163 -0.156 RESID 8 (Y): CA 61.117 61.117 62.298 -1.181 RESID 8 (Y): CB 37.370 37.370 36.607 0.763 RESID 9 (A): N 124.516 124.516 118.038 6.478 RESID 9 (A): HA 4.074 4.074 4.166 -0.092 RESID 9 (A): CA 55.415 55.415 53.746 1.669 RESID 9 (A): CB 17.797 17.797 18.498 -0.701 RESID 10 (R): N 118.255 118.255 117.945 0.310 RESID 10 (R): HA 3.857 3.857 4.285 -0.428 RESID 10 (R): CA 60.070 60.070 58.159 1.911 RESID 10 (R): CB 31.179 31.179 31.126 0.053 RESID 11 (A): N 119.258 119.258 122.651 -3.393 RESID 11 (A): HA 4.079 4.079 4.080 -0.001 RESID 11 (A): CA 55.152 55.152 55.102 0.050 RESID 11 (A): CB 19.072 19.072 17.985 1.087 RESID 12 (T): N 114.669 114.669 112.195 2.474 RESID 12 (T): HA 3.761 3.761 4.059 -0.298 RESID 12 (T): CA 67.028 67.028 65.716 1.312 RESID 12 (T): CB 68.661 68.661 68.685 -0.024 RESID 13 (E): N 120.838 120.838 120.269 0.569 RESID 13 (E): HA 3.782 3.782 4.286 -0.504 RESID 13 (E): CA 59.781 59.781 58.473 1.308 RESID 13 (E): CB 29.713 29.713 29.943 -0.230 RESID 14 (L): N 119.831 119.831 121.113 -1.282 RESID 14 (L): HA 3.616 3.616 4.182 -0.566 RESID 14 (L): CA 58.363 58.363 58.013 0.350 RESID 14 (L): CB 42.109 42.109 41.372 0.737 RESID 15 (I): N 119.150 119.150 118.047 1.103 RESID 15 (I): HA 3.376 3.376 3.516 -0.140 RESID 15 (I): CA 66.274 66.274 65.343 0.932 RESID 15 (I): CB 38.343 38.343 37.410 0.933 RESID 16 (K): N 118.734 118.734 119.850 -1.116 RESID 16 (K): HA 3.808 3.808 4.064 -0.256 RESID 16 (K): CA 59.950 59.950 58.780 1.170 RESID 16 (K): CB 32.109 32.109 31.868 0.241 RESID 17 (L): N 121.376 121.376 120.431 0.945 RESID 17 (L): HA 4.017 4.017 4.177 -0.160 RESID 17 (L): CA 57.733 57.733 57.779 -0.046 RESID 17 (L): CB 40.385 40.385 41.193 -0.808 RESID 18 (A): N 123.298 123.298 121.215 2.083 RESID 18 (A): HA 3.547 3.547 4.042 -0.495 RESID 18 (A): CA 55.031 55.031 54.854 0.177 RESID 18 (A): CB 17.716 17.716 18.363 -0.647 RESID 19 (N): N 114.581 114.581 115.498 -0.917 RESID 19 (N): HA 4.504 4.504 4.417 0.087 RESID 19 (N): CA 55.633 55.633 56.225 -0.592 RESID 19 (N): CB 37.683 37.683 38.529 -0.846 RESID 20 (Q): N 122.054 122.054 117.816 4.238 RESID 20 (Q): HA 3.959 3.959 4.197 -0.238 RESID 20 (Q): CA 58.913 58.913 58.193 0.720 RESID 20 (Q): CB 28.293 28.293 28.731 -0.438 RESID 21 (Q): N 120.962 120.962 118.413 2.549 RESID 21 (Q): HA 3.863 3.863 4.208 -0.345 RESID 21 (Q): CA 58.371 58.371 58.286 0.085 RESID 21 (Q): CB 27.603 27.603 28.627 -1.024 RESID 22 (N): N 114.486 114.486 116.681 -2.195 RESID 22 (N): HA 4.550 4.550 4.718 -0.168 RESID 22 (N): CA 53.545 53.545 53.242 0.303 RESID 22 (N): CB 39.752 39.752 38.684 1.068 RESID 23 (Q): N 117.002 117.002 119.677 -2.675 RESID 23 (Q): HA 4.121 4.121 4.348 -0.227 RESID 23 (Q): CA 56.336 56.336 55.275 1.061 RESID 23 (Q): CB 28.367 28.367 26.631 1.736 RESID 24 (N): N 117.868 117.868 118.180 -0.312 RESID 24 (N): HA 4.554 4.554 4.919 -0.365 RESID 24 (N): CA 53.550 53.550 53.056 0.494 RESID 24 (N): CB 38.856 38.856 40.924 -2.068 RESID 25 (T): N 115.612 115.612 115.912 -0.300 RESID 25 (T): HA 4.193 4.193 4.381 -0.188 RESID 25 (T): CA 63.026 63.026 63.003 0.023 RESID 25 (T): CB 69.388 69.388 69.241 0.147 RESID 26 (E): N 119.600 119.600 119.922 -0.322 RESID 26 (E): HA 4.213 4.213 4.224 -0.011 RESID 26 (E): CA 56.803 56.803 57.264 -0.461 RESID 26 (E): CB 29.566 29.566 29.267 0.299 RESID 27 (I): N 118.383 118.383 121.806 -3.423 RESID 27 (I): HA 4.320 4.320 4.121 0.199 RESID 27 (I): CA 59.638 59.638 60.859 -1.221 RESID 27 (I): CB 39.531 39.531 38.455 1.076 RESID 28 (Q): N 122.321 122.321 124.055 -1.734 RESID 28 (Q): HA 4.593 4.593 4.405 0.188 RESID 28 (Q): CA 54.684 54.684 55.539 -0.855 RESID 28 (Q): CB 30.183 30.183 29.766 0.417 RESID 29 (T): N 119.517 119.517 118.107 1.410 RESID 29 (T): HA 3.916 3.916 4.027 -0.111 RESID 29 (T): CA 65.895 65.895 66.389 -0.494 RESID 29 (T): CB 68.708 68.708 68.289 0.419 RESID 30 (G): N 109.285 109.285 108.955 0.330 RESID 30 (G): CA 47.126 47.126 46.560 0.566 RESID 31 (E): N 120.940 120.940 121.630 -0.690 RESID 31 (E): HA 4.259 4.259 4.108 0.151 RESID 31 (E): CA 59.424 59.424 59.046 0.378 RESID 31 (E): CB 29.410 29.410 29.407 0.003 RESID 32 (V): N 122.718 122.718 119.313 3.405 RESID 32 (V): HA 3.568 3.568 3.870 -0.302 RESID 32 (V): CA 66.122 66.122 65.192 0.930 RESID 32 (V): CB 31.157 31.157 32.047 -0.890 RESID 33 (S): N 114.886 114.886 116.913 -2.027 RESID 33 (S): HA 4.112 4.112 4.093 0.019 RESID 33 (S): CA 62.119 62.119 61.836 0.283 RESID 33 (S): CB 63.293 63.293 63.032 0.261 RESID 34 (A): N 121.240 121.240 122.835 -1.595 RESID 34 (A): HA 4.505 4.505 4.274 0.231 RESID 34 (A): CA 55.790 55.790 54.897 0.893 RESID 34 (A): CB 18.845 18.845 18.369 0.476 RESID 35 (S): N 111.131 111.131 116.064 -4.933 RESID 35 (S): HA 3.420 3.420 4.322 -0.902 RESID 35 (S): CA 61.316 61.316 62.142 -0.826 RESID 35 (S): CB 62.547 62.547 63.125 -0.578 RESID 36 (F): N 127.676 127.676 122.966 4.710 RESID 36 (F): HA 4.490 4.490 4.258 0.232 RESID 36 (F): CA 57.592 57.592 61.392 -3.800 RESID 36 (F): CB 38.111 38.111 39.421 -1.310 RESID 37 (M): N 119.851 119.851 120.228 -0.377 RESID 37 (M): HA 3.859 3.859 4.154 -0.295 RESID 37 (M): CA 59.444 59.444 59.543 -0.099 RESID 37 (M): CB 33.517 33.517 32.730 0.787 RESID 38 (W): N 121.153 121.153 121.025 0.128 RESID 38 (W): HA 3.981 3.981 4.233 -0.252 RESID 38 (W): CA 62.129 62.129 60.413 1.716 RESID 38 (W): CB 29.930 29.930 29.804 0.126 RESID 39 (A): N 119.518 119.518 121.932 -2.414 RESID 39 (A): HA 3.880 3.880 3.900 -0.020 RESID 39 (A): CA 55.231 55.231 54.754 0.477 RESID 39 (A): CB 20.477 20.477 17.847 2.630 RESID 40 (L): N 116.794 116.794 119.911 -3.117 RESID 40 (L): HA 2.741 2.741 3.891 -1.150 RESID 40 (L): CA 56.979 56.979 57.025 -0.046 RESID 40 (L): CB 40.563 40.563 41.304 -0.741 RESID 41 (A): N 120.249 120.249 122.292 -2.043 RESID 41 (A): HA 3.663 3.663 3.845 -0.182 RESID 41 (A): CA 54.943 54.943 55.178 -0.235 RESID 41 (A): CB 17.512 17.512 17.917 -0.405 RESID 42 (R): N 118.787 118.787 117.619 1.168 RESID 42 (R): HA 3.315 3.315 3.815 -0.500 RESID 42 (R): CA 60.027 60.027 59.031 0.997 RESID 42 (R): CB 29.084 29.084 30.092 -1.008 RESID 43 (Y): N 122.429 122.429 119.100 3.329 RESID 43 (Y): HA 3.956 3.956 4.365 -0.409 RESID 43 (Y): CA 63.225 63.225 61.153 2.072 RESID 43 (Y): CB 39.819 39.819 38.864 0.955 RESID 44 (N): N 116.736 116.736 118.071 -1.335 RESID 44 (N): HA 4.170 4.170 4.556 -0.386 RESID 44 (N): CA 56.267 56.267 55.517 0.750 RESID 44 (N): CB 37.894 37.894 38.040 -0.146 RESID 45 (A): N 124.950 124.950 121.994 2.956 RESID 45 (A): HA 3.862 3.862 4.337 -0.475 RESID 45 (A): CA 55.465 55.465 53.975 1.490 RESID 45 (A): CB 18.587 18.587 18.088 0.499 RESID 46 (W): N 119.686 119.686 120.979 -1.293 RESID 46 (W): HA 2.849 2.849 4.338 -1.489 RESID 46 (W): CA 60.783 60.783 58.129 2.654 RESID 46 (W): CB 26.470 26.470 28.793 -2.323 RESID 47 (F): N 121.090 121.090 116.390 4.700 RESID 47 (F): HA 2.939 2.939 4.459 -1.520 RESID 47 (F): CA 59.116 59.116 58.982 0.134 RESID 47 (F): CB 38.212 38.212 39.398 -1.186 RESID 48 (G): N 109.386 109.386 107.680 1.706 RESID 48 (G): CA 47.209 47.209 46.752 0.457 RESID 49 (S): N 118.098 118.098 113.171 4.927 RESID 49 (S): CA 62.016 62.016 59.324 2.692 RESID 49 (S): CB 63.411 63.411 63.202 0.209 RESID 50 (T): N 110.801 110.801 114.470 -3.669 RESID 50 (T): HA 3.851 3.851 4.584 -0.733 RESID 50 (T): CA 63.914 63.914 61.477 2.437 RESID 50 (T): CB 69.676 69.676 69.353 0.323 RESID 51 (S): N 115.249 115.249 118.656 -3.407 RESID 51 (S): HA 3.990 3.990 4.341 -0.351 RESID 51 (S): CA 59.360 59.360 61.434 -2.074 RESID 51 (S): CB 63.142 63.142 63.847 -0.705 RESID 52 (F): N 118.004 118.004 117.980 0.024 RESID 52 (F): HA 4.861 4.861 4.745 0.116 RESID 52 (F): CA 57.045 57.045 56.784 0.261 RESID 52 (F): CB 42.165 42.165 42.325 -0.160 RESID 53 (E): N 119.224 119.224 118.554 0.670 RESID 53 (E): HA 4.415 4.415 4.316 0.099 RESID 53 (E): CA 57.653 57.653 57.065 0.589 RESID 53 (E): CB 31.679 31.679 30.135 1.544 RESID 54 (T): N 105.230 105.230 109.590 -4.360 RESID 54 (T): HA 4.529 4.529 4.693 -0.164 RESID 54 (T): CA 58.360 58.360 59.772 -1.412 RESID 54 (T): CB 73.366 73.366 72.121 1.245 RESID 55 (K): N 122.509 122.509 123.190 -0.681 RESID 55 (K): HA 2.752 2.752 4.112 -1.360 RESID 55 (K): CA 58.567 58.567 59.195 -0.628 RESID 55 (K): CB 32.829 32.829 31.768 1.061 RESID 56 (E): N 117.867 117.867 118.341 -0.474 RESID 56 (E): HA 3.785 3.785 4.059 -0.274 RESID 56 (E): CA 60.334 60.334 59.208 1.126 RESID 56 (E): CB 28.185 28.185 28.797 -0.612 RESID 57 (Q): N 119.487 119.487 116.793 2.694 RESID 57 (Q): HA 3.788 3.788 4.075 -0.287 RESID 57 (Q): CA 58.056 58.056 57.414 0.642 RESID 57 (Q): CB 28.577 28.577 29.054 -0.477 RESID 58 (M): N 118.284 118.284 120.077 -1.793 RESID 58 (M): HA 2.029 2.029 4.078 -2.049 RESID 58 (M): CA 58.862 58.862 59.191 -0.329 RESID 58 (M): CB 30.814 30.814 32.780 -1.966 RESID 59 (Q): N 116.663 116.663 119.473 -2.810 RESID 59 (Q): HA 3.578 3.578 3.985 -0.407 RESID 59 (Q): CA 59.361 59.361 58.934 0.428 RESID 59 (Q): CB 28.975 28.975 28.658 0.317 RESID 60 (A): N 119.084 119.084 119.873 -0.789 RESID 60 (A): HA 4.028 4.028 4.179 -0.151 RESID 60 (A): CA 54.245 54.245 54.334 -0.089 RESID 60 (A): CB 18.161 18.161 18.090 0.071 RESID 61 (K): N 115.215 115.215 117.000 -1.785 RESID 61 (K): HA 4.517 4.517 4.408 0.109 RESID 61 (K): CA 54.188 54.188 55.708 -1.520 RESID 61 (K): CB 33.239 33.239 31.902 1.337 RESID 62 (K): N 122.199 122.199 119.472 2.727 RESID 62 (K): HA 3.582 3.582 3.978 -0.396 RESID 62 (K): CA 61.271 61.271 59.807 1.464 RESID 62 (K): CB 33.052 33.052 31.558 1.494 RESID 63 (Q): N 117.101 117.101 117.608 -0.507 RESID 63 (Q): HA 3.767 3.767 4.201 -0.434 RESID 63 (Q): CA 58.948 58.948 57.540 1.408 RESID 63 (Q): CB 27.823 27.823 28.249 -0.426 RESID 64 (E): N 119.459 119.459 117.532 1.927 RESID 64 (E): HA 4.035 4.035 4.189 -0.154 RESID 64 (E): CA 59.672 59.672 58.149 1.523 RESID 64 (E): CB 29.755 29.755 29.732 0.023 RESID 65 (M): N 118.493 118.493 115.561 2.932 RESID 65 (M): HA 4.077 4.077 4.390 -0.313 RESID 65 (M): CA 59.488 59.488 58.015 1.473 RESID 65 (M): CB 34.335 34.335 33.258 1.077 RESID 66 (M): N 117.848 117.848 118.227 -0.379 RESID 66 (M): HA 4.127 4.127 4.070 0.057 RESID 66 (M): CA 59.790 59.790 57.501 2.289 RESID 66 (M): CB 31.196 31.196 32.310 -1.114 RESID 67 (D): N 118.987 118.987 120.274 -1.287 RESID 67 (D): HA 4.283 4.283 4.331 -0.048 RESID 67 (D): CA 57.892 57.892 57.463 0.429 RESID 67 (D): CB 39.885 39.885 40.976 -1.091 RESID 68 (Y): N 119.790 119.790 112.729 7.061 RESID 68 (Y): HA 4.118 4.118 4.798 -0.680 RESID 68 (Y): CA 61.588 61.588 56.087 5.501 RESID 68 (Y): CB 37.806 37.806 38.164 -0.358 RESID 69 (Y): N 118.552 118.552 120.470 -1.918 RESID 69 (Y): HA 4.057 4.057 3.815 0.242 RESID 69 (Y): CA 62.536 62.536 59.545 2.991 RESID 69 (Y): CB 37.582 37.582 37.698 -0.116 RESID 70 (M): N 117.939 117.939 117.896 0.043 RESID 70 (M): HA 4.489 4.489 4.164 0.325 RESID 70 (M): CA 58.947 58.947 58.798 0.149 RESID 70 (M): CB 31.380 31.380 32.283 -0.903 RESID 71 (D): N 120.118 120.118 115.192 4.926 RESID 71 (D): HA 4.390 4.390 4.731 -0.341 RESID 71 (D): CA 57.730 57.730 54.585 3.145 RESID 71 (D): CB 40.050 40.050 40.980 -0.930 RESID 72 (R): N 118.091 118.091 118.876 -0.785 RESID 72 (R): HA 4.107 4.107 4.418 -0.311 RESID 72 (R): CA 58.260 58.260 57.362 0.898 RESID 72 (R): CB 31.091 31.091 30.991 0.100 RESID 73 (Y): N 121.878 121.878 117.375 4.503 RESID 73 (Y): HA 4.178 4.178 4.778 -0.600 RESID 73 (Y): CA 61.440 61.440 54.932 6.508 RESID 73 (Y): CB 38.677 38.677 37.411 1.266 RESID 74 (K): N 119.791 119.791 122.785 -2.994 RESID 74 (K): HA 3.564 3.564 3.709 -0.145 RESID 74 (K): CA 60.621 60.621 60.547 0.074 RESID 74 (K): CB 32.225 32.225 32.182 0.043 RESID 75 (E): N 116.140 116.140 117.759 -1.619 RESID 75 (E): HA 4.004 4.004 4.048 -0.044 RESID 75 (E): CA 59.293 59.293 58.809 0.484 RESID 75 (E): CB 29.627 29.627 28.690 0.937 RESID 76 (M): N 119.200 119.200 118.811 0.389 RESID 76 (M): HA 4.250 4.250 4.207 0.043 RESID 76 (M): CA 60.058 60.058 58.560 1.498 RESID 76 (M): CB 32.751 32.751 32.580 0.171 RESID 77 (L): N 125.191 125.191 120.458 4.733 RESID 77 (L): HA 3.703 3.703 4.010 -0.307 RESID 77 (L): CA 58.589 58.589 56.967 1.622 RESID 77 (L): CB 41.650 41.650 42.236 -0.586 RESID 78 (D): N 119.843 119.843 120.616 -0.773 RESID 78 (D): HA 4.177 4.177 4.338 -0.161 RESID 78 (D): CA 58.584 58.584 56.999 1.585 RESID 78 (D): CB 42.352 42.352 40.843 1.509 RESID 79 (A): N 117.168 117.168 118.405 -1.237 RESID 79 (A): HA 4.077 4.077 4.245 -0.168 RESID 79 (A): CA 55.317 55.317 53.292 2.025 RESID 79 (A): CB 18.335 18.335 19.205 -0.870 RESID 80 (N): N 115.882 115.882 115.670 0.212 RESID 80 (N): HA 4.416 4.416 4.864 -0.448 RESID 80 (N): CA 57.791 57.791 53.281 4.510 RESID 80 (N): CB 40.251 40.251 39.551 0.700 RESID 81 (M): N 120.945 120.945 119.401 1.544 RESID 81 (M): HA 4.129 4.129 4.435 -0.306 RESID 81 (M): CA 58.954 58.954 55.609 3.345 RESID 81 (M): CB 31.937 31.937 32.652 -0.715 RESID 82 (E): N 116.578 116.578 113.555 3.023 RESID 82 (E): HA 3.979 3.979 3.996 -0.017 RESID 82 (E): CA 59.214 59.214 58.010 1.204 RESID 82 (E): CB 29.207 29.207 28.412 0.795 RESID 83 (D): N 119.199 119.199 119.484 -0.285 RESID 83 (D): HA 4.399 4.399 4.310 0.089 RESID 83 (D): CA 57.554 57.554 57.251 0.303 RESID 83 (D): CB 42.088 42.088 40.970 1.118 RESID 84 (Y): N 117.904 117.904 116.868 1.036 RESID 84 (Y): HA 3.931 3.931 4.642 -0.711 RESID 84 (Y): CA 63.663 63.663 59.806 3.857 RESID 84 (Y): CB 39.134 39.134 38.193 0.941 RESID 85 (I): N 116.362 116.362 118.987 -2.625 RESID 85 (I): HA 3.752 3.752 3.847 -0.095 RESID 85 (I): CA 66.287 66.287 63.935 2.352 RESID 85 (I): CB 38.815 38.815 37.981 0.834 RESID 86 (E): N 117.696 117.696 118.799 -1.103 RESID 86 (E): HA 3.896 3.896 4.177 -0.281 RESID 86 (E): CA 59.290 59.290 59.024 0.266 RESID 86 (E): CB 29.660 29.660 29.291 0.369 RESID 87 (N): N 113.943 113.943 116.697 -2.754 RESID 87 (N): HA 4.933 4.933 4.871 0.062 RESID 87 (N): CA 52.462 52.462 53.483 -1.021 RESID 87 (N): CB 38.847 38.847 39.429 -0.582 RESID 88 (F): N 123.733 123.733 122.595 1.138 RESID 88 (F): HA 4.141 4.141 4.435 -0.294 RESID 88 (F): CA 63.888 63.888 62.476 1.412 RESID 88 (F): CB 41.768 41.768 39.363 2.405 RESID 89 (D): N 117.257 117.257 118.153 -0.896 RESID 89 (D): HA 4.386 4.386 4.160 0.226 RESID 89 (D): CA 57.468 57.468 57.923 -0.455 RESID 89 (D): CB 39.886 39.886 40.199 -0.312 RESID 90 (H): N 121.385 121.385 119.546 1.839 RESID 90 (H): HA 4.294 4.294 4.193 0.101 RESID 90 (H): CA 59.081 59.081 59.396 -0.315 RESID 90 (H): CB 29.949 29.949 30.060 -0.111 RESID 91 (Y): N 118.440 118.440 118.377 0.063 RESID 91 (Y): HA 4.192 4.192 4.622 -0.430 RESID 91 (Y): CA 59.618 59.618 61.044 -1.426 RESID 91 (Y): CB 36.860 36.860 38.228 -1.368 RESID 92 (R): N 119.028 119.028 116.078 2.950 RESID 92 (R): HA 4.023 4.023 3.952 0.071 RESID 92 (R): CA 57.308 57.308 56.458 0.850 RESID 92 (R): CB 29.129 29.129 29.976 -0.847 RESID 93 (A): N 120.513 120.513 121.358 -0.845 RESID 93 (A): HA 4.211 4.211 4.303 -0.092 RESID 93 (A): CA 53.603 53.603 53.825 -0.222 RESID 93 (A): CB 18.864 18.864 19.552 -0.688 RESID 94 (T): N 108.668 108.668 112.630 -3.962 RESID 94 (T): HA 4.249 4.249 4.252 -0.003 RESID 94 (T): CA 62.170 62.170 61.529 0.641 RESID 94 (T): CB 70.164 70.164 68.927 1.237 RESID 95 (Q): N 122.873 122.873 118.017 4.856 RESID 95 (Q): HA 4.288 4.288 4.254 0.034 RESID 95 (Q): CA 56.073 56.073 55.702 0.371 RESID 95 (Q): CB 28.903 28.903 29.561 -0.658 N HA C CA CB H RESID 3 (N): ----- -0.452 ----- 0.909 -1.449 ----- RESID 4 (E): 0.548 -0.205 ----- -0.721 -0.878 ----- RESID 5 (N): 1.568 -0.134 ----- 1.722 -1.098 ----- RESID 6 (A): 1.513 -0.065 ----- 4.897 -1.326 ----- RESID 7 (F): 1.152 -0.861 ----- 6.895 3.046 ----- RESID 8 (Y): -7.224 -0.156 ----- -1.181 0.763 ----- RESID 9 (A): 6.478 -0.092 ----- 1.669 -0.701 ----- RESID 10 (R): 0.310 -0.428 ----- 1.911 0.053 ----- RESID 11 (A): -3.393 -0.001 ----- 0.050 1.087 ----- RESID 12 (T): 2.474 -0.298 ----- 1.312 -0.024 ----- RESID 13 (E): 0.569 -0.504 ----- 1.308 -0.230 ----- RESID 14 (L): -1.282 -0.566 ----- 0.350 0.737 ----- RESID 15 (I): 1.103 -0.140 ----- 0.932 0.933 ----- RESID 16 (K): -1.116 -0.256 ----- 1.170 0.241 ----- RESID 17 (L): 0.945 -0.160 ----- -0.046 -0.808 ----- RESID 18 (A): 2.083 -0.495 ----- 0.177 -0.647 ----- RESID 19 (N): -0.917 0.087 ----- -0.592 -0.846 ----- RESID 20 (Q): 4.238 -0.238 ----- 0.720 -0.438 ----- RESID 21 (Q): 2.549 -0.345 ----- 0.085 -1.024 ----- RESID 22 (N): -2.195 -0.168 ----- 0.303 1.068 ----- RESID 23 (Q): -2.675 -0.227 ----- 1.061 1.736 ----- RESID 24 (N): -0.312 -0.365 ----- 0.494 -2.068 ----- RESID 25 (T): -0.300 -0.188 ----- 0.023 0.147 ----- RESID 26 (E): -0.322 -0.011 ----- -0.461 0.299 ----- RESID 27 (I): -3.423 0.199 ----- -1.221 1.076 ----- RESID 28 (Q): -1.734 0.188 ----- -0.855 0.417 ----- RESID 29 (T): 1.410 -0.111 ----- -0.494 0.419 ----- RESID 30 (G): 0.330 ----- ----- 0.566 ----- ----- RESID 31 (E): -0.690 0.151 ----- 0.378 0.003 ----- RESID 32 (V): 3.405 -0.302 ----- 0.930 -0.890 ----- RESID 33 (S): -2.027 0.019 ----- 0.283 0.261 ----- RESID 34 (A): -1.595 0.231 ----- 0.893 0.476 ----- RESID 35 (S): -4.933 -0.902 ----- -0.826 -0.578 ----- RESID 36 (F): 4.710 0.232 ----- -3.800 -1.310 ----- RESID 37 (M): -0.377 -0.295 ----- -0.099 0.787 ----- RESID 38 (W): 0.128 -0.252 ----- 1.716 0.126 ----- RESID 39 (A): -2.414 -0.020 ----- 0.477 2.630 ----- RESID 40 (L): -3.117 -1.150 ----- -0.046 -0.741 ----- RESID 41 (A): -2.043 -0.182 ----- -0.235 -0.405 ----- RESID 42 (R): 1.168 -0.500 ----- 0.997 -1.008 ----- RESID 43 (Y): 3.329 -0.409 ----- 2.072 0.955 ----- RESID 44 (N): -1.335 -0.386 ----- 0.750 -0.146 ----- RESID 45 (A): 2.956 -0.475 ----- 1.490 0.499 ----- RESID 46 (W): -1.293 -1.489 ----- 2.654 -2.323 ----- RESID 47 (F): 4.700 -1.520 ----- 0.134 -1.186 ----- RESID 48 (G): 1.706 ----- ----- 0.457 ----- ----- RESID 49 (S): 4.927 ----- ----- 2.692 0.209 ----- RESID 50 (T): -3.669 -0.733 ----- 2.437 0.323 ----- RESID 51 (S): -3.407 -0.351 ----- -2.074 -0.705 ----- RESID 52 (F): 0.024 0.116 ----- 0.261 -0.160 ----- RESID 53 (E): 0.670 0.099 ----- 0.589 1.544 ----- RESID 54 (T): -4.360 -0.164 ----- -1.412 1.245 ----- RESID 55 (K): -0.681 -1.360 ----- -0.628 1.061 ----- RESID 56 (E): -0.474 -0.274 ----- 1.126 -0.612 ----- RESID 57 (Q): 2.694 -0.287 ----- 0.642 -0.477 ----- RESID 58 (M): -1.793 -2.049 ----- -0.329 -1.966 ----- RESID 59 (Q): -2.810 -0.407 ----- 0.428 0.317 ----- RESID 60 (A): -0.789 -0.151 ----- -0.089 0.071 ----- RESID 61 (K): -1.785 0.109 ----- -1.520 1.337 ----- RESID 62 (K): 2.727 -0.396 ----- 1.464 1.494 ----- RESID 63 (Q): -0.507 -0.434 ----- 1.408 -0.426 ----- RESID 64 (E): 1.927 -0.154 ----- 1.523 0.023 ----- RESID 65 (M): 2.932 -0.313 ----- 1.473 1.077 ----- RESID 66 (M): -0.379 0.057 ----- 2.289 -1.114 ----- RESID 67 (D): -1.287 -0.048 ----- 0.429 -1.091 ----- RESID 68 (Y): 7.061 -0.680 ----- 5.501 -0.358 ----- RESID 69 (Y): -1.918 0.242 ----- 2.991 -0.116 ----- RESID 70 (M): 0.043 0.325 ----- 0.149 -0.903 ----- RESID 71 (D): 4.926 -0.341 ----- 3.145 -0.930 ----- RESID 72 (R): -0.785 -0.311 ----- 0.898 0.100 ----- RESID 73 (Y): 4.503 -0.600 ----- 6.508 1.266 ----- RESID 74 (K): -2.994 -0.145 ----- 0.074 0.043 ----- RESID 75 (E): -1.619 -0.044 ----- 0.484 0.937 ----- RESID 76 (M): 0.389 0.043 ----- 1.498 0.171 ----- RESID 77 (L): 4.733 -0.307 ----- 1.622 -0.586 ----- RESID 78 (D): -0.773 -0.161 ----- 1.585 1.509 ----- RESID 79 (A): -1.237 -0.168 ----- 2.025 -0.870 ----- RESID 80 (N): 0.212 -0.448 ----- 4.510 0.700 ----- RESID 81 (M): 1.544 -0.306 ----- 3.345 -0.715 ----- RESID 82 (E): 3.023 -0.017 ----- 1.204 0.795 ----- RESID 83 (D): -0.285 0.089 ----- 0.303 1.118 ----- RESID 84 (Y): 1.036 -0.711 ----- 3.857 0.941 ----- RESID 85 (I): -2.625 -0.095 ----- 2.352 0.834 ----- RESID 86 (E): -1.103 -0.281 ----- 0.266 0.369 ----- RESID 87 (N): -2.754 0.062 ----- -1.021 -0.582 ----- RESID 88 (F): 1.138 -0.294 ----- 1.412 2.405 ----- RESID 89 (D): -0.896 0.226 ----- -0.455 -0.312 ----- RESID 90 (H): 1.839 0.101 ----- -0.315 -0.111 ----- RESID 91 (Y): 0.063 -0.430 ----- -1.426 -1.368 ----- RESID 92 (R): 2.950 0.071 ----- 0.850 -0.847 ----- RESID 93 (A): -0.845 -0.092 ----- -0.222 -0.688 ----- RESID 94 (T): -3.962 -0.003 ----- 0.641 1.237 ----- RESID 95 (Q): 4.856 0.034 ----- 0.371 -0.658 ----- DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 92 Average Difference: -0.165 +/- 2.664 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 93 Average Difference: 0.268 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.883 ppm Count: 94 Average Difference: -0.874 +/- 1.677 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 92 Average Difference: -0.031 +/- 1.017 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 (N): HA 4.590 4.590 4.581 0.009 RESID 2 (N): CA 53.554 53.554 53.795 -0.241 RESID 2 (N): CB 38.650 38.650 38.400 0.251 RESID 3 (N): HA 4.526 4.526 5.195 -0.669 RESID 3 (N): CA 53.720 53.720 52.684 1.036 RESID 3 (N): CB 38.473 38.473 40.089 -1.616 RESID 4 (E): N 121.638 121.638 124.107 -2.469 RESID 4 (E): HA 4.086 4.086 4.159 -0.073 RESID 4 (E): CA 57.656 57.656 59.149 -1.493 RESID 4 (E): CB 29.649 29.649 30.112 -0.463 RESID 5 (N): N 118.543 118.543 115.746 2.797 RESID 5 (N): HA 4.531 4.531 4.713 -0.182 RESID 5 (N): CA 55.114 55.114 53.181 1.933 RESID 5 (N): CB 38.417 38.417 40.133 -1.716 RESID 6 (A): N 123.531 123.531 122.658 0.873 RESID 6 (A): HA 4.057 4.057 3.785 0.272 RESID 6 (A): CA 55.266 55.266 51.028 4.238 RESID 6 (A): CB 18.099 18.099 19.058 -0.959 RESID 7 (F): N 119.588 119.588 117.974 1.614 RESID 7 (F): HA 3.777 3.777 4.521 -0.744 RESID 7 (F): CA 61.179 61.179 54.670 6.509 RESID 7 (F): CB 38.947 38.947 35.697 3.251 RESID 8 (Y): N 116.300 116.300 123.324 -7.024 RESID 8 (Y): HA 4.007 4.007 4.120 -0.113 RESID 8 (Y): CA 61.117 61.117 62.553 -1.436 RESID 8 (Y): CB 37.370 37.370 36.780 0.590 RESID 9 (A): N 124.516 124.516 118.222 6.294 RESID 9 (A): HA 4.074 4.074 4.201 -0.127 RESID 9 (A): CA 55.415 55.415 53.870 1.545 RESID 9 (A): CB 17.797 17.797 18.227 -0.430 RESID 10 (R): N 118.255 118.255 118.845 -0.590 RESID 10 (R): HA 3.857 3.857 4.240 -0.383 RESID 10 (R): CA 60.070 60.070 58.415 1.655 RESID 10 (R): CB 31.179 31.179 30.819 0.360 RESID 11 (A): N 119.258 119.258 122.473 -3.215 RESID 11 (A): HA 4.079 4.079 4.064 0.015 RESID 11 (A): CA 55.152 55.152 55.038 0.115 RESID 11 (A): CB 19.072 19.072 17.957 1.115 RESID 12 (T): N 114.669 114.669 112.578 2.091 RESID 12 (T): HA 3.761 3.761 4.033 -0.272 RESID 12 (T): CA 67.028 67.028 65.814 1.214 RESID 12 (T): CB 68.661 68.661 68.600 0.061 RESID 13 (E): N 120.838 120.838 121.054 -0.216 RESID 13 (E): HA 3.782 3.782 4.206 -0.424 RESID 13 (E): CA 59.781 59.781 58.710 1.071 RESID 13 (E): CB 29.713 29.713 29.637 0.076 RESID 14 (L): N 119.831 119.831 120.968 -1.137 RESID 14 (L): HA 3.616 3.616 4.183 -0.567 RESID 14 (L): CA 58.363 58.363 57.948 0.415 RESID 14 (L): CB 42.109 42.109 41.356 0.753 RESID 15 (I): N 119.150 119.150 117.772 1.378 RESID 15 (I): HA 3.376 3.376 3.497 -0.121 RESID 15 (I): CA 66.274 66.274 65.233 1.041 RESID 15 (I): CB 38.343 38.343 37.323 1.020 RESID 16 (K): N 118.734 118.734 120.375 -1.641 RESID 16 (K): HA 3.808 3.808 4.034 -0.226 RESID 16 (K): CA 59.950 59.950 59.078 0.872 RESID 16 (K): CB 32.109 32.109 32.041 0.068 RESID 17 (L): N 121.376 121.376 120.154 1.222 RESID 17 (L): HA 4.017 4.017 4.166 -0.149 RESID 17 (L): CA 57.733 57.733 57.673 0.060 RESID 17 (L): CB 40.385 40.385 41.183 -0.798 RESID 18 (A): N 123.298 123.298 121.445 1.853 RESID 18 (A): HA 3.547 3.547 4.006 -0.459 RESID 18 (A): CA 55.031 55.031 55.026 0.005 RESID 18 (A): CB 17.716 17.716 18.383 -0.667 RESID 19 (N): N 114.581 114.581 116.013 -1.432 RESID 19 (N): HA 4.504 4.504 4.414 0.090 RESID 19 (N): CA 55.633 55.633 56.119 -0.486 RESID 19 (N): CB 37.683 37.683 38.452 -0.769 RESID 20 (Q): N 122.054 122.054 117.523 4.531 RESID 20 (Q): HA 3.959 3.959 4.256 -0.297 RESID 20 (Q): CA 58.913 58.913 57.861 1.052 RESID 20 (Q): CB 28.293 28.293 28.622 -0.329 RESID 21 (Q): N 120.962 120.962 117.088 3.874 RESID 21 (Q): HA 3.863 3.863 4.259 -0.396 RESID 21 (Q): CA 58.371 58.371 57.999 0.372 RESID 21 (Q): CB 27.603 27.603 28.772 -1.169 RESID 22 (N): N 114.486 114.486 117.599 -3.113 RESID 22 (N): HA 4.550 4.550 4.589 -0.039 RESID 22 (N): CA 53.545 53.545 53.578 -0.033 RESID 22 (N): CB 39.752 39.752 38.538 1.214 RESID 23 (Q): N 117.002 117.002 116.434 0.568 RESID 23 (Q): HA 4.121 4.121 4.252 -0.131 RESID 23 (Q): CA 56.336 56.336 55.934 0.403 RESID 23 (Q): CB 28.367 28.367 28.630 -0.263 RESID 24 (N): N 117.868 117.868 119.956 -2.088 RESID 24 (N): HA 4.554 4.554 4.631 -0.077 RESID 24 (N): CA 53.550 53.550 53.747 -0.197 RESID 24 (N): CB 38.856 38.856 38.975 -0.119 RESID 25 (T): N 115.612 115.612 120.695 -5.083 RESID 25 (T): HA 4.193 4.193 4.081 0.112 RESID 25 (T): CA 63.026 63.026 64.743 -1.717 RESID 25 (T): CB 69.388 69.388 69.007 0.381 RESID 26 (E): N 119.600 119.600 118.961 0.639 RESID 26 (E): HA 4.213 4.213 4.326 -0.113 RESID 26 (E): CA 56.803 56.803 56.218 0.586 RESID 26 (E): CB 29.566 29.566 29.425 0.141 RESID 27 (I): N 118.383 118.383 121.085 -2.702 RESID 27 (I): HA 4.320 4.320 4.342 -0.022 RESID 27 (I): CA 59.638 59.638 60.370 -0.732 RESID 27 (I): CB 39.531 39.531 39.999 -0.468 RESID 28 (Q): N 122.321 122.321 124.140 -1.819 RESID 28 (Q): HA 4.593 4.593 4.590 0.003 RESID 28 (Q): CA 54.684 54.684 54.835 -0.151 RESID 28 (Q): CB 30.183 30.183 30.126 0.057 RESID 29 (T): N 119.517 119.517 116.456 3.061 RESID 29 (T): HA 3.916 3.916 4.019 -0.103 RESID 29 (T): CA 65.895 65.895 65.663 0.232 RESID 29 (T): CB 68.708 68.708 68.484 0.224 RESID 30 (G): N 109.285 109.285 109.573 -0.288 RESID 30 (G): CA 47.126 47.126 46.452 0.674 RESID 31 (E): N 120.940 120.940 122.338 -1.398 RESID 31 (E): HA 4.259 4.259 4.085 0.174 RESID 31 (E): CA 59.424 59.424 59.053 0.371 RESID 31 (E): CB 29.410 29.410 29.619 -0.209 RESID 32 (V): N 122.718 122.718 120.219 2.499 RESID 32 (V): HA 3.568 3.568 3.767 -0.199 RESID 32 (V): CA 66.122 66.122 66.432 -0.310 RESID 32 (V): CB 31.157 31.157 31.587 -0.430 RESID 33 (S): N 114.886 114.886 115.736 -0.850 RESID 33 (S): HA 4.112 4.112 4.149 -0.037 RESID 33 (S): CA 62.119 62.119 61.937 0.182 RESID 33 (S): CB 63.293 63.293 63.150 0.143 RESID 34 (A): N 121.240 121.240 123.003 -1.763 RESID 34 (A): HA 4.505 4.505 4.200 0.305 RESID 34 (A): CA 55.790 55.790 55.170 0.620 RESID 34 (A): CB 18.845 18.845 18.264 0.581 RESID 35 (S): N 111.131 111.131 116.073 -4.942 RESID 35 (S): HA 3.420 3.420 4.351 -0.931 RESID 35 (S): CA 61.316 61.316 62.355 -1.039 RESID 35 (S): CB 62.547 62.547 63.121 -0.574 RESID 36 (F): N 127.676 127.676 123.163 4.513 RESID 36 (F): HA 4.490 4.490 4.191 0.299 RESID 36 (F): CA 57.592 57.592 61.619 -4.027 RESID 36 (F): CB 38.111 38.111 39.372 -1.261 RESID 37 (M): N 119.851 119.851 119.738 0.113 RESID 37 (M): HA 3.859 3.859 4.129 -0.270 RESID 37 (M): CA 59.444 59.444 59.431 0.013 RESID 37 (M): CB 33.517 33.517 32.828 0.689 RESID 38 (W): N 121.153 121.153 120.970 0.183 RESID 38 (W): HA 3.981 3.981 4.234 -0.253 RESID 38 (W): CA 62.129 62.129 60.067 2.062 RESID 38 (W): CB 29.930 29.930 29.855 0.075 RESID 39 (A): N 119.518 119.518 122.090 -2.572 RESID 39 (A): HA 3.880 3.880 3.704 0.176 RESID 39 (A): CA 55.231 55.231 54.644 0.587 RESID 39 (A): CB 20.477 20.477 17.846 2.631 RESID 40 (L): N 116.794 116.794 119.391 -2.597 RESID 40 (L): HA 2.741 2.741 3.922 -1.181 RESID 40 (L): CA 56.979 56.979 56.711 0.268 RESID 40 (L): CB 40.563 40.563 41.361 -0.798 RESID 41 (A): N 120.249 120.249 122.050 -1.801 RESID 41 (A): HA 3.663 3.663 3.898 -0.235 RESID 41 (A): CA 54.943 54.943 55.102 -0.160 RESID 41 (A): CB 17.512 17.512 18.109 -0.597 RESID 42 (R): N 118.787 118.787 117.202 1.585 RESID 42 (R): HA 3.315 3.315 3.933 -0.618 RESID 42 (R): CA 60.027 60.027 58.530 1.497 RESID 42 (R): CB 29.084 29.084 30.066 -0.982 RESID 43 (Y): N 122.429 122.429 120.237 2.192 RESID 43 (Y): HA 3.956 3.956 4.137 -0.181 RESID 43 (Y): CA 63.225 63.225 61.121 2.104 RESID 43 (Y): CB 39.819 39.819 38.610 1.209 RESID 44 (N): N 116.736 116.736 116.738 -0.002 RESID 44 (N): HA 4.170 4.170 4.607 -0.437 RESID 44 (N): CA 56.267 56.267 55.168 1.099 RESID 44 (N): CB 37.894 37.894 38.215 -0.321 RESID 45 (A): N 124.950 124.950 122.191 2.759 RESID 45 (A): HA 3.862 3.862 4.261 -0.399 RESID 45 (A): CA 55.465 55.465 54.846 0.619 RESID 45 (A): CB 18.587 18.587 18.231 0.356 RESID 46 (W): N 119.686 119.686 120.747 -1.061 RESID 46 (W): HA 2.849 2.849 4.235 -1.386 RESID 46 (W): CA 60.783 60.783 60.453 0.330 RESID 46 (W): CB 26.470 26.470 28.924 -2.454 RESID 47 (F): N 121.090 121.090 116.553 4.537 RESID 47 (F): HA 2.939 2.939 4.233 -1.294 RESID 47 (F): CA 59.116 59.116 59.927 -0.811 RESID 47 (F): CB 38.212 38.212 38.717 -0.505 RESID 48 (G): N 109.386 109.386 108.207 1.179 RESID 48 (G): CA 47.209 47.209 47.048 0.161 RESID 49 (S): N 118.098 118.098 113.958 4.140 RESID 49 (S): CA 62.016 62.016 60.186 1.830 RESID 49 (S): CB 63.411 63.411 63.225 0.186 RESID 50 (T): N 110.801 110.801 113.712 -2.911 RESID 50 (T): HA 3.851 3.851 4.452 -0.601 RESID 50 (T): CA 63.914 63.914 60.974 2.940 RESID 50 (T): CB 69.676 69.676 69.129 0.547 RESID 51 (S): N 115.249 115.249 117.019 -1.770 RESID 51 (S): HA 3.990 3.990 4.454 -0.464 RESID 51 (S): CA 59.360 59.360 60.170 -0.810 RESID 51 (S): CB 63.142 63.142 64.238 -1.096 RESID 52 (F): N 118.004 118.004 117.740 0.264 RESID 52 (F): HA 4.861 4.861 4.709 0.152 RESID 52 (F): CA 57.045 57.045 57.006 0.039 RESID 52 (F): CB 42.165 42.165 42.275 -0.110 RESID 53 (E): N 119.224 119.224 119.156 0.068 RESID 53 (E): HA 4.415 4.415 4.254 0.161 RESID 53 (E): CA 57.653 57.653 57.297 0.356 RESID 53 (E): CB 31.679 31.679 30.108 1.571 RESID 54 (T): N 105.230 105.230 110.274 -5.044 RESID 54 (T): HA 4.529 4.529 4.728 -0.199 RESID 54 (T): CA 58.360 58.360 59.848 -1.488 RESID 54 (T): CB 73.366 73.366 72.435 0.931 RESID 55 (K): N 122.509 122.509 122.644 -0.135 RESID 55 (K): HA 2.752 2.752 4.041 -1.289 RESID 55 (K): CA 58.567 58.567 58.951 -0.384 RESID 55 (K): CB 32.829 32.829 32.048 0.781 RESID 56 (E): N 117.867 117.867 118.165 -0.298 RESID 56 (E): HA 3.785 3.785 4.118 -0.333 RESID 56 (E): CA 60.334 60.334 58.962 1.372 RESID 56 (E): CB 28.185 28.185 29.197 -1.012 RESID 57 (Q): N 119.487 119.487 117.025 2.462 RESID 57 (Q): HA 3.788 3.788 4.125 -0.337 RESID 57 (Q): CA 58.056 58.056 56.908 1.147 RESID 57 (Q): CB 28.577 28.577 29.470 -0.893 RESID 58 (M): N 118.284 118.284 120.059 -1.775 RESID 58 (M): HA 2.029 2.029 4.154 -2.125 RESID 58 (M): CA 58.862 58.862 58.946 -0.084 RESID 58 (M): CB 30.814 30.814 32.865 -2.051 RESID 59 (Q): N 116.663 116.663 119.131 -2.468 RESID 59 (Q): HA 3.578 3.578 3.975 -0.397 RESID 59 (Q): CA 59.361 59.361 58.970 0.391 RESID 59 (Q): CB 28.975 28.975 28.722 0.253 RESID 60 (A): N 119.084 119.084 118.657 0.427 RESID 60 (A): HA 4.028 4.028 4.225 -0.197 RESID 60 (A): CA 54.245 54.245 53.747 0.498 RESID 60 (A): CB 18.161 18.161 18.106 0.055 RESID 61 (K): N 115.215 115.215 116.272 -1.057 RESID 61 (K): HA 4.517 4.517 4.807 -0.290 RESID 61 (K): CA 54.188 54.188 54.911 -0.723 RESID 61 (K): CB 33.239 33.239 32.325 0.914 RESID 62 (K): N 122.199 122.199 120.210 1.989 RESID 62 (K): HA 3.582 3.582 4.001 -0.419 RESID 62 (K): CA 61.271 61.271 60.085 1.186 RESID 62 (K): CB 33.052 33.052 31.399 1.653 RESID 63 (Q): N 117.101 117.101 118.407 -1.306 RESID 63 (Q): HA 3.767 3.767 4.143 -0.376 RESID 63 (Q): CA 58.948 58.948 58.531 0.418 RESID 63 (Q): CB 27.823 27.823 28.037 -0.214 RESID 64 (E): N 119.459 119.459 119.034 0.425 RESID 64 (E): HA 4.035 4.035 4.137 -0.102 RESID 64 (E): CA 59.672 59.672 58.860 0.812 RESID 64 (E): CB 29.755 29.755 29.473 0.282 RESID 65 (M): N 118.493 118.493 115.477 3.016 RESID 65 (M): HA 4.077 4.077 4.377 -0.300 RESID 65 (M): CA 59.488 59.488 57.920 1.568 RESID 65 (M): CB 34.335 34.335 33.326 1.009 RESID 66 (M): N 117.848 117.848 119.487 -1.639 RESID 66 (M): HA 4.127 4.127 4.018 0.109 RESID 66 (M): CA 59.790 59.790 58.449 1.341 RESID 66 (M): CB 31.196 31.196 32.019 -0.823 RESID 67 (D): N 118.987 118.987 120.633 -1.646 RESID 67 (D): HA 4.283 4.283 4.306 -0.023 RESID 67 (D): CA 57.892 57.892 57.396 0.496 RESID 67 (D): CB 39.885 39.885 40.639 -0.754 RESID 68 (Y): N 119.790 119.790 116.619 3.171 RESID 68 (Y): HA 4.118 4.118 4.471 -0.353 RESID 68 (Y): CA 61.588 61.588 59.256 2.332 RESID 68 (Y): CB 37.806 37.806 38.677 -0.871 RESID 69 (Y): N 118.552 118.552 117.645 0.907 RESID 69 (Y): HA 4.057 4.057 4.387 -0.330 RESID 69 (Y): CA 62.536 62.536 58.659 3.877 RESID 69 (Y): CB 37.582 37.582 38.054 -0.472 RESID 70 (M): N 117.939 117.939 118.165 -0.226 RESID 70 (M): HA 4.489 4.489 4.207 0.282 RESID 70 (M): CA 58.947 58.947 58.757 0.190 RESID 70 (M): CB 31.380 31.380 32.896 -1.516 RESID 71 (D): N 120.118 120.118 115.753 4.365 RESID 71 (D): HA 4.390 4.390 4.842 -0.452 RESID 71 (D): CA 57.730 57.730 54.710 3.020 RESID 71 (D): CB 40.050 40.050 40.798 -0.748 RESID 72 (R): N 118.091 118.091 117.287 0.804 RESID 72 (R): HA 4.107 4.107 4.594 -0.487 RESID 72 (R): CA 58.260 58.260 56.218 2.042 RESID 72 (R): CB 31.091 31.091 32.083 -0.992 RESID 73 (Y): N 121.878 121.878 119.076 2.802 RESID 73 (Y): HA 4.178 4.178 4.747 -0.569 RESID 73 (Y): CA 61.440 61.440 55.566 5.874 RESID 73 (Y): CB 38.677 38.677 37.506 1.171 RESID 74 (K): N 119.791 119.791 121.948 -2.157 RESID 74 (K): HA 3.564 3.564 3.612 -0.048 RESID 74 (K): CA 60.621 60.621 60.312 0.309 RESID 74 (K): CB 32.225 32.225 32.076 0.149 RESID 75 (E): N 116.140 116.140 117.355 -1.215 RESID 75 (E): HA 4.004 4.004 4.072 -0.068 RESID 75 (E): CA 59.293 59.293 58.764 0.529 RESID 75 (E): CB 29.627 29.627 28.768 0.859 RESID 76 (M): N 119.200 119.200 117.580 1.620 RESID 76 (M): HA 4.250 4.250 4.340 -0.090 RESID 76 (M): CA 60.058 60.058 57.594 2.464 RESID 76 (M): CB 32.751 32.751 32.648 0.103 RESID 77 (L): N 125.191 125.191 119.593 5.598 RESID 77 (L): HA 3.703 3.703 4.124 -0.421 RESID 77 (L): CA 58.589 58.589 56.998 1.591 RESID 77 (L): CB 41.650 41.650 42.154 -0.504 RESID 78 (D): N 119.843 119.843 120.759 -0.916 RESID 78 (D): HA 4.177 4.177 4.311 -0.134 RESID 78 (D): CA 58.584 58.584 57.261 1.323 RESID 78 (D): CB 42.352 42.352 40.709 1.643 RESID 79 (A): N 117.168 117.168 120.897 -3.729 RESID 79 (A): HA 4.077 4.077 4.128 -0.051 RESID 79 (A): CA 55.317 55.317 54.410 0.907 RESID 79 (A): CB 18.335 18.335 18.643 -0.308 RESID 80 (N): N 115.882 115.882 113.374 2.508 RESID 80 (N): HA 4.416 4.416 4.917 -0.501 RESID 80 (N): CA 57.791 57.791 53.084 4.707 RESID 80 (N): CB 40.251 40.251 39.875 0.376 RESID 81 (M): N 120.945 120.945 119.858 1.087 RESID 81 (M): HA 4.129 4.129 4.582 -0.453 RESID 81 (M): CA 58.954 58.954 54.973 3.981 RESID 81 (M): CB 31.937 31.937 32.659 -0.722 RESID 82 (E): N 116.578 116.578 114.162 2.416 RESID 82 (E): HA 3.979 3.979 4.008 -0.029 RESID 82 (E): CA 59.214 59.214 58.737 0.477 RESID 82 (E): CB 29.207 29.207 28.539 0.668 RESID 83 (D): N 119.199 119.199 119.822 -0.623 RESID 83 (D): HA 4.399 4.399 4.322 0.077 RESID 83 (D): CA 57.554 57.554 57.491 0.063 RESID 83 (D): CB 42.088 42.088 40.838 1.250 RESID 84 (Y): N 117.904 117.904 117.347 0.557 RESID 84 (Y): HA 3.931 3.931 4.584 -0.653 RESID 84 (Y): CA 63.663 63.663 60.219 3.444 RESID 84 (Y): CB 39.134 39.134 38.006 1.128 RESID 85 (I): N 116.362 116.362 118.052 -1.690 RESID 85 (I): HA 3.752 3.752 3.878 -0.126 RESID 85 (I): CA 66.287 66.287 63.600 2.687 RESID 85 (I): CB 38.815 38.815 37.975 0.840 RESID 86 (E): N 117.696 117.696 118.834 -1.138 RESID 86 (E): HA 3.896 3.896 4.193 -0.297 RESID 86 (E): CA 59.290 59.290 58.982 0.308 RESID 86 (E): CB 29.660 29.660 29.340 0.320 RESID 87 (N): N 113.943 113.943 116.254 -2.311 RESID 87 (N): HA 4.933 4.933 4.885 0.048 RESID 87 (N): CA 52.462 52.462 53.884 -1.422 RESID 87 (N): CB 38.847 38.847 39.689 -0.842 RESID 88 (F): N 123.733 123.733 122.869 0.864 RESID 88 (F): HA 4.141 4.141 4.520 -0.379 RESID 88 (F): CA 63.888 63.888 62.501 1.387 RESID 88 (F): CB 41.768 41.768 39.463 2.305 RESID 89 (D): N 117.257 117.257 119.223 -1.966 RESID 89 (D): HA 4.386 4.386 4.202 0.184 RESID 89 (D): CA 57.468 57.468 58.253 -0.785 RESID 89 (D): CB 39.886 39.886 40.222 -0.336 RESID 90 (H): N 121.385 121.385 118.472 2.913 RESID 90 (H): HA 4.294 4.294 4.242 0.052 RESID 90 (H): CA 59.081 59.081 59.179 -0.098 RESID 90 (H): CB 29.949 29.949 29.966 -0.017 RESID 91 (Y): N 118.440 118.440 119.122 -0.682 RESID 91 (Y): HA 4.192 4.192 4.368 -0.176 RESID 91 (Y): CA 59.618 59.618 61.213 -1.595 RESID 91 (Y): CB 36.860 36.860 38.040 -1.180 RESID 92 (R): N 119.028 119.028 116.955 2.073 RESID 92 (R): HA 4.023 4.023 3.841 0.182 RESID 92 (R): CA 57.308 57.308 57.316 -0.008 RESID 92 (R): CB 29.129 29.129 29.374 -0.245 RESID 93 (A): N 120.513 120.513 118.899 1.614 RESID 93 (A): HA 4.211 4.211 4.218 -0.007 RESID 93 (A): CA 53.603 53.603 53.635 -0.032 RESID 93 (A): CB 18.864 18.864 19.227 -0.363 RESID 94 (T): N 108.668 108.668 110.470 -1.802 RESID 94 (T): HA 4.249 4.249 4.345 -0.096 RESID 94 (T): CA 62.170 62.170 62.252 -0.082 RESID 94 (T): CB 70.164 70.164 69.103 1.061 RESID 95 (Q): N 122.873 122.873 120.555 2.318 RESID 95 (Q): HA 4.288 4.288 4.523 -0.235 RESID 95 (Q): CA 56.073 56.073 55.196 0.877 RESID 95 (Q): CB 28.903 28.903 30.640 -1.738 N HA C CA CB H RESID 3 (N): ----- -0.669 ----- 1.036 -1.616 ----- RESID 4 (E): -2.469 -0.073 ----- -1.493 -0.463 ----- RESID 5 (N): 2.797 -0.182 ----- 1.933 -1.716 ----- RESID 6 (A): 0.873 0.272 ----- 4.238 -0.959 ----- RESID 7 (F): 1.614 -0.744 ----- 6.509 3.251 ----- RESID 8 (Y): -7.024 -0.113 ----- -1.436 0.590 ----- RESID 9 (A): 6.294 -0.127 ----- 1.545 -0.430 ----- RESID 10 (R): -0.590 -0.383 ----- 1.655 0.360 ----- RESID 11 (A): -3.215 0.015 ----- 0.115 1.115 ----- RESID 12 (T): 2.091 -0.272 ----- 1.214 0.061 ----- RESID 13 (E): -0.216 -0.424 ----- 1.071 0.076 ----- RESID 14 (L): -1.137 -0.567 ----- 0.415 0.753 ----- RESID 15 (I): 1.378 -0.121 ----- 1.041 1.020 ----- RESID 16 (K): -1.641 -0.226 ----- 0.872 0.068 ----- RESID 17 (L): 1.222 -0.149 ----- 0.060 -0.798 ----- RESID 18 (A): 1.853 -0.459 ----- 0.005 -0.667 ----- RESID 19 (N): -1.432 0.090 ----- -0.486 -0.769 ----- RESID 20 (Q): 4.531 -0.297 ----- 1.052 -0.329 ----- RESID 21 (Q): 3.874 -0.396 ----- 0.372 -1.169 ----- RESID 22 (N): -3.113 -0.039 ----- -0.033 1.214 ----- RESID 23 (Q): 0.568 -0.131 ----- 0.403 -0.263 ----- RESID 24 (N): -2.088 -0.077 ----- -0.197 -0.119 ----- RESID 25 (T): -5.083 0.112 ----- -1.717 0.381 ----- RESID 26 (E): 0.639 -0.113 ----- 0.586 0.141 ----- RESID 27 (I): -2.702 -0.022 ----- -0.732 -0.468 ----- RESID 28 (Q): -1.819 0.003 ----- -0.151 0.057 ----- RESID 29 (T): 3.061 -0.103 ----- 0.232 0.224 ----- RESID 30 (G): -0.288 ----- ----- 0.674 ----- ----- RESID 31 (E): -1.398 0.174 ----- 0.371 -0.209 ----- RESID 32 (V): 2.499 -0.199 ----- -0.310 -0.430 ----- RESID 33 (S): -0.850 -0.037 ----- 0.182 0.143 ----- RESID 34 (A): -1.763 0.305 ----- 0.620 0.581 ----- RESID 35 (S): -4.942 -0.931 ----- -1.039 -0.574 ----- RESID 36 (F): 4.513 0.299 ----- -4.027 -1.261 ----- RESID 37 (M): 0.113 -0.270 ----- 0.013 0.689 ----- RESID 38 (W): 0.183 -0.253 ----- 2.062 0.075 ----- RESID 39 (A): -2.572 0.176 ----- 0.587 2.631 ----- RESID 40 (L): -2.597 -1.181 ----- 0.268 -0.798 ----- RESID 41 (A): -1.801 -0.235 ----- -0.160 -0.597 ----- RESID 42 (R): 1.585 -0.618 ----- 1.497 -0.982 ----- RESID 43 (Y): 2.192 -0.181 ----- 2.104 1.209 ----- RESID 44 (N): -0.002 -0.437 ----- 1.099 -0.321 ----- RESID 45 (A): 2.759 -0.399 ----- 0.619 0.356 ----- RESID 46 (W): -1.061 -1.386 ----- 0.330 -2.454 ----- RESID 47 (F): 4.537 -1.294 ----- -0.811 -0.505 ----- RESID 48 (G): 1.179 ----- ----- 0.161 ----- ----- RESID 49 (S): 4.140 ----- ----- 1.830 0.186 ----- RESID 50 (T): -2.911 -0.601 ----- 2.940 0.547 ----- RESID 51 (S): -1.770 -0.464 ----- -0.810 -1.096 ----- RESID 52 (F): 0.264 0.152 ----- 0.039 -0.110 ----- RESID 53 (E): 0.068 0.161 ----- 0.356 1.571 ----- RESID 54 (T): -5.044 -0.199 ----- -1.488 0.931 ----- RESID 55 (K): -0.135 -1.289 ----- -0.384 0.781 ----- RESID 56 (E): -0.298 -0.333 ----- 1.372 -1.012 ----- RESID 57 (Q): 2.462 -0.337 ----- 1.147 -0.893 ----- RESID 58 (M): -1.775 -2.125 ----- -0.084 -2.051 ----- RESID 59 (Q): -2.468 -0.397 ----- 0.391 0.253 ----- RESID 60 (A): 0.427 -0.197 ----- 0.498 0.055 ----- RESID 61 (K): -1.057 -0.290 ----- -0.723 0.914 ----- RESID 62 (K): 1.989 -0.419 ----- 1.186 1.653 ----- RESID 63 (Q): -1.306 -0.376 ----- 0.418 -0.214 ----- RESID 64 (E): 0.425 -0.102 ----- 0.812 0.282 ----- RESID 65 (M): 3.016 -0.300 ----- 1.568 1.009 ----- RESID 66 (M): -1.639 0.109 ----- 1.341 -0.823 ----- RESID 67 (D): -1.646 -0.023 ----- 0.496 -0.754 ----- RESID 68 (Y): 3.171 -0.353 ----- 2.332 -0.871 ----- RESID 69 (Y): 0.907 -0.330 ----- 3.877 -0.472 ----- RESID 70 (M): -0.226 0.282 ----- 0.190 -1.516 ----- RESID 71 (D): 4.365 -0.452 ----- 3.020 -0.748 ----- RESID 72 (R): 0.804 -0.487 ----- 2.042 -0.992 ----- RESID 73 (Y): 2.802 -0.569 ----- 5.874 1.171 ----- RESID 74 (K): -2.157 -0.048 ----- 0.309 0.149 ----- RESID 75 (E): -1.215 -0.068 ----- 0.529 0.859 ----- RESID 76 (M): 1.620 -0.090 ----- 2.464 0.103 ----- RESID 77 (L): 5.598 -0.421 ----- 1.591 -0.504 ----- RESID 78 (D): -0.916 -0.134 ----- 1.323 1.643 ----- RESID 79 (A): -3.729 -0.051 ----- 0.907 -0.308 ----- RESID 80 (N): 2.508 -0.501 ----- 4.707 0.376 ----- RESID 81 (M): 1.087 -0.453 ----- 3.981 -0.722 ----- RESID 82 (E): 2.416 -0.029 ----- 0.477 0.668 ----- RESID 83 (D): -0.623 0.077 ----- 0.063 1.250 ----- RESID 84 (Y): 0.557 -0.653 ----- 3.444 1.128 ----- RESID 85 (I): -1.690 -0.126 ----- 2.687 0.840 ----- RESID 86 (E): -1.138 -0.297 ----- 0.308 0.320 ----- RESID 87 (N): -2.311 0.048 ----- -1.422 -0.842 ----- RESID 88 (F): 0.864 -0.379 ----- 1.387 2.305 ----- RESID 89 (D): -1.966 0.184 ----- -0.785 -0.336 ----- RESID 90 (H): 2.913 0.052 ----- -0.098 -0.017 ----- RESID 91 (Y): -0.682 -0.176 ----- -1.595 -1.180 ----- RESID 92 (R): 2.073 0.182 ----- -0.008 -0.245 ----- RESID 93 (A): 1.614 -0.007 ----- -0.032 -0.363 ----- RESID 94 (T): -1.802 -0.096 ----- -0.082 1.061 ----- RESID 95 (Q): 2.318 -0.235 ----- 0.877 -1.738 ----- DATA CS_STAT_INFO N RMS: 2.509 ppm Count: 92 Average Difference: -0.114 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 93 Average Difference: 0.260 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.751 ppm Count: 94 Average Difference: -0.759 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 92 Average Difference: 0.004 +/- 0.994 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 (N): HA 4.590 4.590 4.714 -0.124 RESID 2 (N): CA 53.554 53.554 53.924 -0.370 RESID 2 (N): CB 38.650 38.650 38.850 -0.200 RESID 3 (N): HA 4.526 4.526 4.909 -0.383 RESID 3 (N): CA 53.720 53.720 52.649 1.071 RESID 3 (N): CB 38.473 38.473 39.995 -1.522 RESID 4 (E): N 121.638 121.638 124.399 -2.761 RESID 4 (E): HA 4.086 4.086 4.362 -0.276 RESID 4 (E): CA 57.656 57.656 56.179 1.477 RESID 4 (E): CB 29.649 29.649 29.688 -0.039 RESID 5 (N): N 118.543 118.543 124.411 -5.868 RESID 5 (N): HA 4.531 4.531 4.236 0.295 RESID 5 (N): CA 55.114 55.114 54.966 0.148 RESID 5 (N): CB 38.417 38.417 37.465 0.952 RESID 6 (A): N 123.531 123.531 121.768 1.763 RESID 6 (A): HA 4.057 4.057 3.930 0.127 RESID 6 (A): CA 55.266 55.266 51.243 4.023 RESID 6 (A): CB 18.099 18.099 19.134 -1.035 RESID 7 (F): N 119.588 119.588 119.217 0.371 RESID 7 (F): HA 3.777 3.777 4.542 -0.765 RESID 7 (F): CA 61.179 61.179 54.745 6.434 RESID 7 (F): CB 38.947 38.947 35.723 3.224 RESID 8 (Y): N 116.300 116.300 122.912 -6.612 RESID 8 (Y): HA 4.007 4.007 4.142 -0.135 RESID 8 (Y): CA 61.117 61.117 62.578 -1.461 RESID 8 (Y): CB 37.370 37.370 37.051 0.319 RESID 9 (A): N 124.516 124.516 117.892 6.624 RESID 9 (A): HA 4.074 4.074 4.207 -0.133 RESID 9 (A): CA 55.415 55.415 53.578 1.837 RESID 9 (A): CB 17.797 17.797 18.171 -0.374 RESID 10 (R): N 118.255 118.255 118.892 -0.637 RESID 10 (R): HA 3.857 3.857 4.392 -0.535 RESID 10 (R): CA 60.070 60.070 57.992 2.078 RESID 10 (R): CB 31.179 31.179 31.058 0.121 RESID 11 (A): N 119.258 119.258 122.522 -3.264 RESID 11 (A): HA 4.079 4.079 4.051 0.028 RESID 11 (A): CA 55.152 55.152 54.993 0.159 RESID 11 (A): CB 19.072 19.072 17.951 1.121 RESID 12 (T): N 114.669 114.669 112.240 2.429 RESID 12 (T): HA 3.761 3.761 4.059 -0.298 RESID 12 (T): CA 67.028 67.028 65.499 1.529 RESID 12 (T): CB 68.661 68.661 68.679 -0.018 RESID 13 (E): N 120.838 120.838 119.811 1.027 RESID 13 (E): HA 3.782 3.782 4.295 -0.513 RESID 13 (E): CA 59.781 59.781 58.176 1.605 RESID 13 (E): CB 29.713 29.713 29.867 -0.154 RESID 14 (L): N 119.831 119.831 120.747 -0.916 RESID 14 (L): HA 3.616 3.616 4.162 -0.546 RESID 14 (L): CA 58.363 58.363 57.866 0.497 RESID 14 (L): CB 42.109 42.109 41.477 0.632 RESID 15 (I): N 119.150 119.150 117.502 1.648 RESID 15 (I): HA 3.376 3.376 3.605 -0.229 RESID 15 (I): CA 66.274 66.274 64.837 1.437 RESID 15 (I): CB 38.343 38.343 37.353 0.990 RESID 16 (K): N 118.734 118.734 120.105 -1.371 RESID 16 (K): HA 3.808 3.808 4.079 -0.271 RESID 16 (K): CA 59.950 59.950 59.216 0.734 RESID 16 (K): CB 32.109 32.109 32.094 0.015 RESID 17 (L): N 121.376 121.376 119.655 1.721 RESID 17 (L): HA 4.017 4.017 4.244 -0.227 RESID 17 (L): CA 57.733 57.733 57.276 0.457 RESID 17 (L): CB 40.385 40.385 41.255 -0.870 RESID 18 (A): N 123.298 123.298 122.330 0.968 RESID 18 (A): HA 3.547 3.547 4.067 -0.520 RESID 18 (A): CA 55.031 55.031 54.984 0.047 RESID 18 (A): CB 17.716 17.716 18.458 -0.742 RESID 19 (N): N 114.581 114.581 116.126 -1.545 RESID 19 (N): HA 4.504 4.504 4.474 0.030 RESID 19 (N): CA 55.633 55.633 55.803 -0.170 RESID 19 (N): CB 37.683 37.683 38.411 -0.729 RESID 20 (Q): N 122.054 122.054 118.325 3.729 RESID 20 (Q): HA 3.959 3.959 4.481 -0.522 RESID 20 (Q): CA 58.913 58.913 57.641 1.272 RESID 20 (Q): CB 28.293 28.293 28.893 -0.600 RESID 21 (Q): N 120.962 120.962 116.294 4.668 RESID 21 (Q): HA 3.863 3.863 4.349 -0.486 RESID 21 (Q): CA 58.371 58.371 56.935 1.436 RESID 21 (Q): CB 27.603 27.603 29.345 -1.742 RESID 22 (N): N 114.486 114.486 118.598 -4.112 RESID 22 (N): HA 4.550 4.550 4.611 -0.061 RESID 22 (N): CA 53.545 53.545 54.218 -0.673 RESID 22 (N): CB 39.752 39.752 38.989 0.763 RESID 23 (Q): N 117.002 117.002 115.762 1.240 RESID 23 (Q): HA 4.121 4.121 4.287 -0.166 RESID 23 (Q): CA 56.336 56.336 55.250 1.086 RESID 23 (Q): CB 28.367 28.367 28.134 0.233 RESID 24 (N): N 117.868 117.868 119.631 -1.763 RESID 24 (N): HA 4.554 4.554 4.714 -0.160 RESID 24 (N): CA 53.550 53.550 53.092 0.458 RESID 24 (N): CB 38.856 38.856 38.899 -0.043 RESID 25 (T): N 115.612 115.612 120.530 -4.918 RESID 25 (T): HA 4.193 4.193 4.054 0.139 RESID 25 (T): CA 63.026 63.026 64.747 -1.721 RESID 25 (T): CB 69.388 69.388 68.991 0.397 RESID 26 (E): N 119.600 119.600 118.977 0.623 RESID 26 (E): HA 4.213 4.213 4.356 -0.143 RESID 26 (E): CA 56.803 56.803 55.968 0.836 RESID 26 (E): CB 29.566 29.566 29.148 0.418 RESID 27 (I): N 118.383 118.383 121.069 -2.686 RESID 27 (I): HA 4.320 4.320 4.340 -0.020 RESID 27 (I): CA 59.638 59.638 60.142 -0.504 RESID 27 (I): CB 39.531 39.531 40.125 -0.594 RESID 28 (Q): N 122.321 122.321 122.398 -0.077 RESID 28 (Q): HA 4.593 4.593 4.385 0.208 RESID 28 (Q): CA 54.684 54.684 55.967 -1.283 RESID 28 (Q): CB 30.183 30.183 29.377 0.807 RESID 29 (T): N 119.517 119.517 116.790 2.727 RESID 29 (T): HA 3.916 3.916 4.113 -0.197 RESID 29 (T): CA 65.895 65.895 65.797 0.098 RESID 29 (T): CB 68.708 68.708 68.616 0.092 RESID 30 (G): N 109.285 109.285 108.002 1.283 RESID 30 (G): CA 47.126 47.126 45.641 1.485 RESID 31 (E): N 120.940 120.940 120.219 0.721 RESID 31 (E): HA 4.259 4.259 4.343 -0.084 RESID 31 (E): CA 59.424 59.424 57.006 2.418 RESID 31 (E): CB 29.410 29.410 29.463 -0.053 RESID 32 (V): N 122.718 122.718 117.893 4.825 RESID 32 (V): HA 3.568 3.568 3.983 -0.415 RESID 32 (V): CA 66.122 66.122 64.528 1.594 RESID 32 (V): CB 31.157 31.157 32.287 -1.130 RESID 33 (S): N 114.886 114.886 116.340 -1.454 RESID 33 (S): HA 4.112 4.112 4.162 -0.050 RESID 33 (S): CA 62.119 62.119 61.687 0.432 RESID 33 (S): CB 63.293 63.293 62.754 0.539 RESID 34 (A): N 121.240 121.240 124.048 -2.808 RESID 34 (A): HA 4.505 4.505 4.192 0.313 RESID 34 (A): CA 55.790 55.790 54.648 1.141 RESID 34 (A): CB 18.845 18.845 18.280 0.564 RESID 35 (S): N 111.131 111.131 115.772 -4.641 RESID 35 (S): HA 3.420 3.420 4.346 -0.926 RESID 35 (S): CA 61.316 61.316 61.496 -0.180 RESID 35 (S): CB 62.547 62.547 62.874 -0.327 RESID 36 (F): N 127.676 127.676 123.315 4.361 RESID 36 (F): HA 4.490 4.490 4.267 0.223 RESID 36 (F): CA 57.592 57.592 61.376 -3.784 RESID 36 (F): CB 38.111 38.111 39.386 -1.276 RESID 37 (M): N 119.851 119.851 119.978 -0.127 RESID 37 (M): HA 3.859 3.859 4.088 -0.229 RESID 37 (M): CA 59.444 59.444 59.582 -0.138 RESID 37 (M): CB 33.517 33.517 32.816 0.701 RESID 38 (W): N 121.153 121.153 120.799 0.354 RESID 38 (W): HA 3.981 3.981 4.155 -0.174 RESID 38 (W): CA 62.129 62.129 60.666 1.463 RESID 38 (W): CB 29.930 29.930 29.575 0.355 RESID 39 (A): N 119.518 119.518 121.695 -2.177 RESID 39 (A): HA 3.880 3.880 3.795 0.085 RESID 39 (A): CA 55.231 55.231 54.731 0.499 RESID 39 (A): CB 20.477 20.477 17.858 2.619 RESID 40 (L): N 116.794 116.794 119.421 -2.627 RESID 40 (L): HA 2.741 2.741 3.871 -1.130 RESID 40 (L): CA 56.979 56.979 56.851 0.128 RESID 40 (L): CB 40.563 40.563 41.315 -0.752 RESID 41 (A): N 120.249 120.249 122.269 -2.020 RESID 41 (A): HA 3.663 3.663 3.812 -0.149 RESID 41 (A): CA 54.943 54.943 55.239 -0.296 RESID 41 (A): CB 17.512 17.512 18.145 -0.633 RESID 42 (R): N 118.787 118.787 115.851 2.936 RESID 42 (R): HA 3.315 3.315 3.966 -0.651 RESID 42 (R): CA 60.027 60.027 57.815 2.212 RESID 42 (R): CB 29.084 29.084 29.670 -0.586 RESID 43 (Y): N 122.429 122.429 120.192 2.237 RESID 43 (Y): HA 3.956 3.956 4.311 -0.355 RESID 43 (Y): CA 63.225 63.225 60.762 2.463 RESID 43 (Y): CB 39.819 39.819 39.338 0.481 RESID 44 (N): N 116.736 116.736 117.130 -0.394 RESID 44 (N): HA 4.170 4.170 4.551 -0.381 RESID 44 (N): CA 56.267 56.267 55.191 1.076 RESID 44 (N): CB 37.894 37.894 38.138 -0.244 RESID 45 (A): N 124.950 124.950 122.218 2.732 RESID 45 (A): HA 3.862 3.862 4.326 -0.464 RESID 45 (A): CA 55.465 55.465 54.528 0.937 RESID 45 (A): CB 18.587 18.587 18.150 0.437 RESID 46 (W): N 119.686 119.686 121.218 -1.532 RESID 46 (W): HA 2.849 2.849 4.137 -1.288 RESID 46 (W): CA 60.783 60.783 61.468 -0.685 RESID 46 (W): CB 26.470 26.470 28.956 -2.486 RESID 47 (F): N 121.090 121.090 116.264 4.826 RESID 47 (F): HA 2.939 2.939 4.361 -1.422 RESID 47 (F): CA 59.116 59.116 60.180 -1.064 RESID 47 (F): CB 38.212 38.212 38.843 -0.631 RESID 48 (G): N 109.386 109.386 107.572 1.814 RESID 48 (G): CA 47.209 47.209 47.110 0.099 RESID 49 (S): N 118.098 118.098 116.174 1.924 RESID 49 (S): CA 62.016 62.016 61.133 0.883 RESID 49 (S): CB 63.411 63.411 62.625 0.786 RESID 50 (T): N 110.801 110.801 114.715 -3.914 RESID 50 (T): HA 3.851 3.851 4.358 -0.507 RESID 50 (T): CA 63.914 63.914 61.484 2.430 RESID 50 (T): CB 69.676 69.676 68.540 1.136 RESID 51 (S): N 115.249 115.249 116.770 -1.521 RESID 51 (S): HA 3.990 3.990 4.370 -0.380 RESID 51 (S): CA 59.360 59.360 60.103 -0.743 RESID 51 (S): CB 63.142 63.142 63.687 -0.545 RESID 52 (F): N 118.004 118.004 117.310 0.694 RESID 52 (F): HA 4.861 4.861 4.672 0.189 RESID 52 (F): CA 57.045 57.045 57.016 0.029 RESID 52 (F): CB 42.165 42.165 41.693 0.472 RESID 53 (E): N 119.224 119.224 118.246 0.978 RESID 53 (E): HA 4.415 4.415 4.417 -0.002 RESID 53 (E): CA 57.653 57.653 56.854 0.799 RESID 53 (E): CB 31.679 31.679 30.453 1.226 RESID 54 (T): N 105.230 105.230 111.608 -6.378 RESID 54 (T): HA 4.529 4.529 4.617 -0.088 RESID 54 (T): CA 58.360 58.360 59.590 -1.230 RESID 54 (T): CB 73.366 73.366 72.443 0.923 RESID 55 (K): N 122.509 122.509 121.620 0.889 RESID 55 (K): HA 2.752 2.752 4.048 -1.296 RESID 55 (K): CA 58.567 58.567 58.894 -0.327 RESID 55 (K): CB 32.829 32.829 32.044 0.785 RESID 56 (E): N 117.867 117.867 119.474 -1.607 RESID 56 (E): HA 3.785 3.785 3.982 -0.197 RESID 56 (E): CA 60.334 60.334 59.558 0.776 RESID 56 (E): CB 28.185 28.185 29.104 -0.919 RESID 57 (Q): N 119.487 119.487 117.583 1.904 RESID 57 (Q): HA 3.788 3.788 3.799 -0.011 RESID 57 (Q): CA 58.056 58.056 57.600 0.456 RESID 57 (Q): CB 28.577 28.577 28.333 0.244 RESID 58 (M): N 118.284 118.284 119.187 -0.903 RESID 58 (M): HA 2.029 2.029 4.116 -2.087 RESID 58 (M): CA 58.862 58.862 58.765 0.097 RESID 58 (M): CB 30.814 30.814 32.786 -1.972 RESID 59 (Q): N 116.663 116.663 119.710 -3.047 RESID 59 (Q): HA 3.578 3.578 4.065 -0.487 RESID 59 (Q): CA 59.361 59.361 58.922 0.439 RESID 59 (Q): CB 28.975 28.975 28.619 0.356 RESID 60 (A): N 119.084 119.084 120.011 -0.927 RESID 60 (A): HA 4.028 4.028 4.229 -0.201 RESID 60 (A): CA 54.245 54.245 53.707 0.538 RESID 60 (A): CB 18.161 18.161 18.084 0.077 RESID 61 (K): N 115.215 115.215 116.669 -1.454 RESID 61 (K): HA 4.517 4.517 4.690 -0.173 RESID 61 (K): CA 54.188 54.188 55.555 -1.367 RESID 61 (K): CB 33.239 33.239 32.877 0.362 RESID 62 (K): N 122.199 122.199 120.689 1.510 RESID 62 (K): HA 3.582 3.582 3.909 -0.327 RESID 62 (K): CA 61.271 61.271 59.756 1.515 RESID 62 (K): CB 33.052 33.052 31.661 1.391 RESID 63 (Q): N 117.101 117.101 116.799 0.302 RESID 63 (Q): HA 3.767 3.767 4.164 -0.397 RESID 63 (Q): CA 58.948 58.948 57.475 1.473 RESID 63 (Q): CB 27.823 27.823 27.970 -0.147 RESID 64 (E): N 119.459 119.459 117.516 1.943 RESID 64 (E): HA 4.035 4.035 4.166 -0.131 RESID 64 (E): CA 59.672 59.672 58.441 1.231 RESID 64 (E): CB 29.755 29.755 29.877 -0.122 RESID 65 (M): N 118.493 118.493 115.221 3.272 RESID 65 (M): HA 4.077 4.077 4.333 -0.256 RESID 65 (M): CA 59.488 59.488 57.945 1.543 RESID 65 (M): CB 34.335 34.335 33.075 1.260 RESID 66 (M): N 117.848 117.848 116.187 1.661 RESID 66 (M): HA 4.127 4.127 4.368 -0.241 RESID 66 (M): CA 59.790 59.790 56.757 3.033 RESID 66 (M): CB 31.196 31.196 32.695 -1.499 RESID 67 (D): N 118.987 118.987 121.017 -2.030 RESID 67 (D): HA 4.283 4.283 4.380 -0.097 RESID 67 (D): CA 57.892 57.892 57.530 0.362 RESID 67 (D): CB 39.885 39.885 41.224 -1.339 RESID 68 (Y): N 119.790 119.790 113.099 6.691 RESID 68 (Y): HA 4.118 4.118 4.712 -0.594 RESID 68 (Y): CA 61.588 61.588 56.160 5.428 RESID 68 (Y): CB 37.806 37.806 38.236 -0.430 RESID 69 (Y): N 118.552 118.552 119.571 -1.019 RESID 69 (Y): HA 4.057 4.057 3.948 0.109 RESID 69 (Y): CA 62.536 62.536 59.407 3.129 RESID 69 (Y): CB 37.582 37.582 38.302 -0.720 RESID 70 (M): N 117.939 117.939 116.480 1.459 RESID 70 (M): HA 4.489 4.489 4.215 0.274 RESID 70 (M): CA 58.947 58.947 58.361 0.586 RESID 70 (M): CB 31.380 31.380 32.650 -1.270 RESID 71 (D): N 120.118 120.118 118.892 1.226 RESID 71 (D): HA 4.390 4.390 4.781 -0.391 RESID 71 (D): CA 57.730 57.730 54.368 3.362 RESID 71 (D): CB 40.050 40.050 39.987 0.063 RESID 72 (R): N 118.091 118.091 119.471 -1.380 RESID 72 (R): HA 4.107 4.107 4.618 -0.511 RESID 72 (R): CA 58.260 58.260 56.605 1.655 RESID 72 (R): CB 31.091 31.091 32.053 -0.962 RESID 73 (Y): N 121.878 121.878 118.885 2.993 RESID 73 (Y): HA 4.178 4.178 4.728 -0.550 RESID 73 (Y): CA 61.440 61.440 55.250 6.190 RESID 73 (Y): CB 38.677 38.677 37.311 1.366 RESID 74 (K): N 119.791 119.791 122.789 -2.998 RESID 74 (K): HA 3.564 3.564 3.740 -0.176 RESID 74 (K): CA 60.621 60.621 60.511 0.110 RESID 74 (K): CB 32.225 32.225 32.173 0.052 RESID 75 (E): N 116.140 116.140 117.819 -1.679 RESID 75 (E): HA 4.004 4.004 4.081 -0.077 RESID 75 (E): CA 59.293 59.293 58.903 0.390 RESID 75 (E): CB 29.627 29.627 28.743 0.884 RESID 76 (M): N 119.200 119.200 117.894 1.306 RESID 76 (M): HA 4.250 4.250 4.233 0.017 RESID 76 (M): CA 60.058 60.058 58.370 1.688 RESID 76 (M): CB 32.751 32.751 32.612 0.139 RESID 77 (L): N 125.191 125.191 120.125 5.066 RESID 77 (L): HA 3.703 3.703 4.000 -0.297 RESID 77 (L): CA 58.589 58.589 57.380 1.208 RESID 77 (L): CB 41.650 41.650 42.093 -0.443 RESID 78 (D): N 119.843 119.843 119.943 -0.100 RESID 78 (D): HA 4.177 4.177 4.295 -0.118 RESID 78 (D): CA 58.584 58.584 57.238 1.346 RESID 78 (D): CB 42.352 42.352 40.712 1.640 RESID 79 (A): N 117.168 117.168 118.938 -1.770 RESID 79 (A): HA 4.077 4.077 4.483 -0.406 RESID 79 (A): CA 55.317 55.317 53.965 1.352 RESID 79 (A): CB 18.335 18.335 18.630 -0.295 RESID 80 (N): N 115.882 115.882 115.243 0.639 RESID 80 (N): HA 4.416 4.416 4.871 -0.455 RESID 80 (N): CA 57.791 57.791 54.638 3.153 RESID 80 (N): CB 40.251 40.251 39.523 0.728 RESID 81 (M): N 120.945 120.945 120.155 0.790 RESID 81 (M): HA 4.129 4.129 4.338 -0.209 RESID 81 (M): CA 58.954 58.954 58.080 0.874 RESID 81 (M): CB 31.937 31.937 32.195 -0.258 RESID 82 (E): N 116.578 116.578 118.523 -1.945 RESID 82 (E): HA 3.979 3.979 3.966 0.013 RESID 82 (E): CA 59.214 59.214 59.648 -0.433 RESID 82 (E): CB 29.207 29.207 28.807 0.400 RESID 83 (D): N 119.199 119.199 121.022 -1.823 RESID 83 (D): HA 4.399 4.399 4.274 0.125 RESID 83 (D): CA 57.554 57.554 57.107 0.447 RESID 83 (D): CB 42.088 42.088 40.324 1.764 RESID 84 (Y): N 117.904 117.904 117.883 0.021 RESID 84 (Y): HA 3.931 3.931 4.551 -0.620 RESID 84 (Y): CA 63.663 63.663 60.388 3.275 RESID 84 (Y): CB 39.134 39.134 38.661 0.473 RESID 85 (I): N 116.362 116.362 119.349 -2.987 RESID 85 (I): HA 3.752 3.752 3.713 0.039 RESID 85 (I): CA 66.287 66.287 64.758 1.529 RESID 85 (I): CB 38.815 38.815 38.170 0.645 RESID 86 (E): N 117.696 117.696 118.034 -0.338 RESID 86 (E): HA 3.896 3.896 4.182 -0.286 RESID 86 (E): CA 59.290 59.290 58.967 0.323 RESID 86 (E): CB 29.660 29.660 29.359 0.301 RESID 87 (N): N 113.943 113.943 117.286 -3.343 RESID 87 (N): HA 4.933 4.933 4.969 -0.036 RESID 87 (N): CA 52.462 52.462 53.105 -0.643 RESID 87 (N): CB 38.847 38.847 39.288 -0.441 RESID 88 (F): N 123.733 123.733 122.756 0.977 RESID 88 (F): HA 4.141 4.141 4.332 -0.191 RESID 88 (F): CA 63.888 63.888 62.337 1.551 RESID 88 (F): CB 41.768 41.768 39.276 2.491 RESID 89 (D): N 117.257 117.257 116.836 0.421 RESID 89 (D): HA 4.386 4.386 4.117 0.269 RESID 89 (D): CA 57.468 57.468 56.211 1.257 RESID 89 (D): CB 39.886 39.886 40.159 -0.273 RESID 90 (H): N 121.385 121.385 119.164 2.221 RESID 90 (H): HA 4.294 4.294 4.329 -0.035 RESID 90 (H): CA 59.081 59.081 58.870 0.211 RESID 90 (H): CB 29.949 29.949 31.078 -1.129 RESID 91 (Y): N 118.440 118.440 118.651 -0.211 RESID 91 (Y): HA 4.192 4.192 4.633 -0.441 RESID 91 (Y): CA 59.618 59.618 61.203 -1.585 RESID 91 (Y): CB 36.860 36.860 38.577 -1.716 RESID 92 (R): N 119.028 119.028 118.552 0.476 RESID 92 (R): HA 4.023 4.023 4.101 -0.078 RESID 92 (R): CA 57.308 57.308 57.300 0.008 RESID 92 (R): CB 29.129 29.129 29.880 -0.751 RESID 93 (A): N 120.513 120.513 119.332 1.181 RESID 93 (A): HA 4.211 4.211 4.251 -0.040 RESID 93 (A): CA 53.603 53.603 53.901 -0.298 RESID 93 (A): CB 18.864 18.864 19.508 -0.644 RESID 94 (T): N 108.668 108.668 110.008 -1.340 RESID 94 (T): HA 4.249 4.249 4.157 0.092 RESID 94 (T): CA 62.170 62.170 62.858 -0.688 RESID 94 (T): CB 70.164 70.164 68.931 1.233 RESID 95 (Q): N 122.873 122.873 118.902 3.971 RESID 95 (Q): HA 4.288 4.288 4.574 -0.286 RESID 95 (Q): CA 56.073 56.073 54.761 1.312 RESID 95 (Q): CB 28.903 28.903 30.518 -1.615 N HA C CA CB H RESID 3 (N): ----- -0.383 ----- 1.071 -1.522 ----- RESID 4 (E): -2.761 -0.276 ----- 1.477 -0.039 ----- RESID 5 (N): -5.868 0.295 ----- 0.148 0.952 ----- RESID 6 (A): 1.763 0.127 ----- 4.023 -1.035 ----- RESID 7 (F): 0.371 -0.765 ----- 6.434 3.224 ----- RESID 8 (Y): -6.612 -0.135 ----- -1.461 0.319 ----- RESID 9 (A): 6.624 -0.133 ----- 1.837 -0.374 ----- RESID 10 (R): -0.637 -0.535 ----- 2.078 0.121 ----- RESID 11 (A): -3.264 0.028 ----- 0.159 1.121 ----- RESID 12 (T): 2.429 -0.298 ----- 1.529 -0.018 ----- RESID 13 (E): 1.027 -0.513 ----- 1.605 -0.154 ----- RESID 14 (L): -0.916 -0.546 ----- 0.497 0.632 ----- RESID 15 (I): 1.648 -0.229 ----- 1.437 0.990 ----- RESID 16 (K): -1.371 -0.271 ----- 0.734 0.015 ----- RESID 17 (L): 1.721 -0.227 ----- 0.457 -0.870 ----- RESID 18 (A): 0.968 -0.520 ----- 0.047 -0.742 ----- RESID 19 (N): -1.545 0.030 ----- -0.170 -0.729 ----- RESID 20 (Q): 3.729 -0.522 ----- 1.272 -0.600 ----- RESID 21 (Q): 4.668 -0.486 ----- 1.436 -1.742 ----- RESID 22 (N): -4.112 -0.061 ----- -0.673 0.763 ----- RESID 23 (Q): 1.240 -0.166 ----- 1.086 0.233 ----- RESID 24 (N): -1.763 -0.160 ----- 0.458 -0.043 ----- RESID 25 (T): -4.918 0.139 ----- -1.721 0.397 ----- RESID 26 (E): 0.623 -0.143 ----- 0.836 0.418 ----- RESID 27 (I): -2.686 -0.020 ----- -0.504 -0.594 ----- RESID 28 (Q): -0.077 0.208 ----- -1.283 0.807 ----- RESID 29 (T): 2.727 -0.197 ----- 0.098 0.092 ----- RESID 30 (G): 1.283 ----- ----- 1.485 ----- ----- RESID 31 (E): 0.721 -0.084 ----- 2.418 -0.053 ----- RESID 32 (V): 4.825 -0.415 ----- 1.594 -1.130 ----- RESID 33 (S): -1.454 -0.050 ----- 0.432 0.539 ----- RESID 34 (A): -2.808 0.313 ----- 1.141 0.564 ----- RESID 35 (S): -4.641 -0.926 ----- -0.180 -0.327 ----- RESID 36 (F): 4.361 0.223 ----- -3.784 -1.276 ----- RESID 37 (M): -0.127 -0.229 ----- -0.138 0.701 ----- RESID 38 (W): 0.354 -0.174 ----- 1.463 0.355 ----- RESID 39 (A): -2.177 0.085 ----- 0.499 2.619 ----- RESID 40 (L): -2.627 -1.130 ----- 0.128 -0.752 ----- RESID 41 (A): -2.020 -0.149 ----- -0.296 -0.633 ----- RESID 42 (R): 2.936 -0.651 ----- 2.212 -0.586 ----- RESID 43 (Y): 2.237 -0.355 ----- 2.463 0.481 ----- RESID 44 (N): -0.394 -0.381 ----- 1.076 -0.244 ----- RESID 45 (A): 2.732 -0.464 ----- 0.937 0.437 ----- RESID 46 (W): -1.532 -1.288 ----- -0.685 -2.486 ----- RESID 47 (F): 4.826 -1.422 ----- -1.064 -0.631 ----- RESID 48 (G): 1.814 ----- ----- 0.099 ----- ----- RESID 49 (S): 1.924 ----- ----- 0.883 0.786 ----- RESID 50 (T): -3.914 -0.507 ----- 2.430 1.136 ----- RESID 51 (S): -1.521 -0.380 ----- -0.743 -0.545 ----- RESID 52 (F): 0.694 0.189 ----- 0.029 0.472 ----- RESID 53 (E): 0.978 -0.002 ----- 0.799 1.226 ----- RESID 54 (T): -6.378 -0.088 ----- -1.230 0.923 ----- RESID 55 (K): 0.889 -1.296 ----- -0.327 0.785 ----- RESID 56 (E): -1.607 -0.197 ----- 0.776 -0.919 ----- RESID 57 (Q): 1.904 -0.011 ----- 0.456 0.244 ----- RESID 58 (M): -0.903 -2.087 ----- 0.097 -1.972 ----- RESID 59 (Q): -3.047 -0.487 ----- 0.439 0.356 ----- RESID 60 (A): -0.927 -0.201 ----- 0.538 0.077 ----- RESID 61 (K): -1.454 -0.173 ----- -1.367 0.362 ----- RESID 62 (K): 1.510 -0.327 ----- 1.515 1.391 ----- RESID 63 (Q): 0.302 -0.397 ----- 1.473 -0.147 ----- RESID 64 (E): 1.943 -0.131 ----- 1.231 -0.122 ----- RESID 65 (M): 3.272 -0.256 ----- 1.543 1.260 ----- RESID 66 (M): 1.661 -0.241 ----- 3.033 -1.499 ----- RESID 67 (D): -2.030 -0.097 ----- 0.362 -1.339 ----- RESID 68 (Y): 6.691 -0.594 ----- 5.428 -0.430 ----- RESID 69 (Y): -1.019 0.109 ----- 3.129 -0.720 ----- RESID 70 (M): 1.459 0.274 ----- 0.586 -1.270 ----- RESID 71 (D): 1.226 -0.391 ----- 3.362 0.063 ----- RESID 72 (R): -1.380 -0.511 ----- 1.655 -0.962 ----- RESID 73 (Y): 2.993 -0.550 ----- 6.190 1.366 ----- RESID 74 (K): -2.998 -0.176 ----- 0.110 0.052 ----- RESID 75 (E): -1.679 -0.077 ----- 0.390 0.884 ----- RESID 76 (M): 1.306 0.017 ----- 1.688 0.139 ----- RESID 77 (L): 5.066 -0.297 ----- 1.208 -0.443 ----- RESID 78 (D): -0.100 -0.118 ----- 1.346 1.640 ----- RESID 79 (A): -1.770 -0.406 ----- 1.352 -0.295 ----- RESID 80 (N): 0.639 -0.455 ----- 3.153 0.728 ----- RESID 81 (M): 0.790 -0.209 ----- 0.874 -0.258 ----- RESID 82 (E): -1.945 0.013 ----- -0.433 0.400 ----- RESID 83 (D): -1.823 0.125 ----- 0.447 1.764 ----- RESID 84 (Y): 0.021 -0.620 ----- 3.275 0.473 ----- RESID 85 (I): -2.987 0.039 ----- 1.529 0.645 ----- RESID 86 (E): -0.338 -0.286 ----- 0.323 0.301 ----- RESID 87 (N): -3.343 -0.036 ----- -0.643 -0.441 ----- RESID 88 (F): 0.977 -0.191 ----- 1.551 2.491 ----- RESID 89 (D): 0.421 0.269 ----- 1.257 -0.273 ----- RESID 90 (H): 2.221 -0.035 ----- 0.211 -1.129 ----- RESID 91 (Y): -0.211 -0.441 ----- -1.585 -1.716 ----- RESID 92 (R): 0.476 -0.078 ----- 0.008 -0.751 ----- RESID 93 (A): 1.181 -0.040 ----- -0.298 -0.644 ----- RESID 94 (T): -1.340 0.092 ----- -0.688 1.233 ----- RESID 95 (Q): 3.971 -0.286 ----- 1.312 -1.615 ----- DATA CS_STAT_INFO N RMS: 2.688 ppm Count: 92 Average Difference: -0.034 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 93 Average Difference: 0.269 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.779 ppm Count: 94 Average Difference: -0.862 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 92 Average Difference: -0.029 +/- 1.003 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 (N): HA 4.590 4.590 4.735 -0.145 RESID 2 (N): CA 53.554 53.554 53.597 -0.043 RESID 2 (N): CB 38.650 38.650 38.792 -0.142 RESID 3 (N): HA 4.526 4.526 4.915 -0.389 RESID 3 (N): CA 53.720 53.720 53.018 0.702 RESID 3 (N): CB 38.473 38.473 38.540 -0.067 RESID 4 (E): N 121.638 121.638 125.657 -4.019 RESID 4 (E): HA 4.086 4.086 4.135 -0.049 RESID 4 (E): CA 57.656 57.656 59.479 -1.823 RESID 4 (E): CB 29.649 29.649 30.095 -0.446 RESID 5 (N): N 118.543 118.543 113.473 5.070 RESID 5 (N): HA 4.531 4.531 4.710 -0.179 RESID 5 (N): CA 55.114 55.114 53.641 1.473 RESID 5 (N): CB 38.417 38.417 39.759 -1.342 RESID 6 (A): N 123.531 123.531 120.994 2.537 RESID 6 (A): HA 4.057 4.057 4.383 -0.326 RESID 6 (A): CA 55.266 55.266 50.907 4.359 RESID 6 (A): CB 18.099 18.099 19.345 -1.246 RESID 7 (F): N 119.588 119.588 117.322 2.266 RESID 7 (F): HA 3.777 3.777 4.661 -0.884 RESID 7 (F): CA 61.179 61.179 55.109 6.070 RESID 7 (F): CB 38.947 38.947 35.764 3.183 RESID 8 (Y): N 116.300 116.300 122.783 -6.483 RESID 8 (Y): HA 4.007 4.007 4.155 -0.148 RESID 8 (Y): CA 61.117 61.117 62.728 -1.611 RESID 8 (Y): CB 37.370 37.370 36.981 0.389 RESID 9 (A): N 124.516 124.516 119.176 5.340 RESID 9 (A): HA 4.074 4.074 4.217 -0.143 RESID 9 (A): CA 55.415 55.415 54.343 1.072 RESID 9 (A): CB 17.797 17.797 18.367 -0.570 RESID 10 (R): N 118.255 118.255 118.524 -0.269 RESID 10 (R): HA 3.857 3.857 4.357 -0.500 RESID 10 (R): CA 60.070 60.070 57.249 2.821 RESID 10 (R): CB 31.179 31.179 30.864 0.315 RESID 11 (A): N 119.258 119.258 122.884 -3.626 RESID 11 (A): HA 4.079 4.079 4.095 -0.016 RESID 11 (A): CA 55.152 55.152 55.169 -0.017 RESID 11 (A): CB 19.072 19.072 18.029 1.043 RESID 12 (T): N 114.669 114.669 112.567 2.102 RESID 12 (T): HA 3.761 3.761 4.072 -0.311 RESID 12 (T): CA 67.028 67.028 65.656 1.372 RESID 12 (T): CB 68.661 68.661 68.640 0.021 RESID 13 (E): N 120.838 120.838 120.926 -0.088 RESID 13 (E): HA 3.782 3.782 4.179 -0.397 RESID 13 (E): CA 59.781 59.781 59.054 0.727 RESID 13 (E): CB 29.713 29.713 29.494 0.219 RESID 14 (L): N 119.831 119.831 120.533 -0.702 RESID 14 (L): HA 3.616 3.616 4.194 -0.578 RESID 14 (L): CA 58.363 58.363 57.858 0.504 RESID 14 (L): CB 42.109 42.109 41.422 0.688 RESID 15 (I): N 119.150 119.150 117.505 1.645 RESID 15 (I): HA 3.376 3.376 3.493 -0.117 RESID 15 (I): CA 66.274 66.274 64.947 1.327 RESID 15 (I): CB 38.343 38.343 37.417 0.926 RESID 16 (K): N 118.734 118.734 119.487 -0.753 RESID 16 (K): HA 3.808 3.808 4.017 -0.209 RESID 16 (K): CA 59.950 59.950 59.039 0.911 RESID 16 (K): CB 32.109 32.109 32.120 -0.011 RESID 17 (L): N 121.376 121.376 120.054 1.322 RESID 17 (L): HA 4.017 4.017 4.182 -0.165 RESID 17 (L): CA 57.733 57.733 57.710 0.023 RESID 17 (L): CB 40.385 40.385 41.213 -0.828 RESID 18 (A): N 123.298 123.298 121.171 2.127 RESID 18 (A): HA 3.547 3.547 4.037 -0.490 RESID 18 (A): CA 55.031 55.031 54.871 0.160 RESID 18 (A): CB 17.716 17.716 18.462 -0.746 RESID 19 (N): N 114.581 114.581 116.376 -1.795 RESID 19 (N): HA 4.504 4.504 4.408 0.096 RESID 19 (N): CA 55.633 55.633 55.973 -0.340 RESID 19 (N): CB 37.683 37.683 37.966 -0.283 RESID 20 (Q): N 122.054 122.054 118.710 3.344 RESID 20 (Q): HA 3.959 3.959 4.245 -0.286 RESID 20 (Q): CA 58.913 58.913 58.145 0.768 RESID 20 (Q): CB 28.293 28.293 28.655 -0.362 RESID 21 (Q): N 120.962 120.962 119.352 1.610 RESID 21 (Q): HA 3.863 3.863 4.143 -0.280 RESID 21 (Q): CA 58.371 58.371 58.339 0.032 RESID 21 (Q): CB 27.603 27.603 28.558 -0.955 RESID 22 (N): N 114.486 114.486 116.876 -2.390 RESID 22 (N): HA 4.550 4.550 4.562 -0.012 RESID 22 (N): CA 53.545 53.545 54.587 -1.042 RESID 22 (N): CB 39.752 39.752 38.591 1.161 RESID 23 (Q): N 117.002 117.002 116.804 0.198 RESID 23 (Q): HA 4.121 4.121 4.328 -0.207 RESID 23 (Q): CA 56.336 56.336 55.261 1.075 RESID 23 (Q): CB 28.367 28.367 28.643 -0.276 RESID 24 (N): N 117.868 117.868 119.524 -1.656 RESID 24 (N): HA 4.554 4.554 4.670 -0.116 RESID 24 (N): CA 53.550 53.550 53.455 0.095 RESID 24 (N): CB 38.856 38.856 39.260 -0.404 RESID 25 (T): N 115.612 115.612 118.214 -2.602 RESID 25 (T): HA 4.193 4.193 4.162 0.031 RESID 25 (T): CA 63.026 63.026 64.202 -1.176 RESID 25 (T): CB 69.388 69.388 69.384 0.004 RESID 26 (E): N 119.600 119.600 119.390 0.210 RESID 26 (E): HA 4.213 4.213 4.206 0.007 RESID 26 (E): CA 56.803 56.803 57.350 -0.547 RESID 26 (E): CB 29.566 29.566 29.399 0.167 RESID 27 (I): N 118.383 118.383 119.070 -0.687 RESID 27 (I): HA 4.320 4.320 4.191 0.129 RESID 27 (I): CA 59.638 59.638 60.130 -0.492 RESID 27 (I): CB 39.531 39.531 39.228 0.303 RESID 28 (Q): N 122.321 122.321 119.429 2.892 RESID 28 (Q): HA 4.593 4.593 4.628 -0.035 RESID 28 (Q): CA 54.684 54.684 54.399 0.285 RESID 28 (Q): CB 30.183 30.183 31.398 -1.215 RESID 29 (T): N 119.517 119.517 116.010 3.507 RESID 29 (T): HA 3.916 3.916 3.959 -0.043 RESID 29 (T): CA 65.895 65.895 66.267 -0.372 RESID 29 (T): CB 68.708 68.708 68.744 -0.036 RESID 30 (G): N 109.285 109.285 110.205 -0.920 RESID 30 (G): CA 47.126 47.126 46.959 0.167 RESID 31 (E): N 120.940 120.940 122.003 -1.063 RESID 31 (E): HA 4.259 4.259 4.206 0.053 RESID 31 (E): CA 59.424 59.424 58.761 0.663 RESID 31 (E): CB 29.410 29.410 29.353 0.057 RESID 32 (V): N 122.718 122.718 120.024 2.694 RESID 32 (V): HA 3.568 3.568 3.802 -0.234 RESID 32 (V): CA 66.122 66.122 65.921 0.201 RESID 32 (V): CB 31.157 31.157 31.758 -0.601 RESID 33 (S): N 114.886 114.886 116.232 -1.346 RESID 33 (S): HA 4.112 4.112 4.275 -0.163 RESID 33 (S): CA 62.119 62.119 61.839 0.280 RESID 33 (S): CB 63.293 63.293 62.980 0.313 RESID 34 (A): N 121.240 121.240 123.406 -2.166 RESID 34 (A): HA 4.505 4.505 4.354 0.151 RESID 34 (A): CA 55.790 55.790 54.818 0.972 RESID 34 (A): CB 18.845 18.845 18.386 0.459 RESID 35 (S): N 111.131 111.131 114.993 -3.862 RESID 35 (S): HA 3.420 3.420 4.319 -0.899 RESID 35 (S): CA 61.316 61.316 61.701 -0.385 RESID 35 (S): CB 62.547 62.547 63.049 -0.502 RESID 36 (F): N 127.676 127.676 122.758 4.918 RESID 36 (F): HA 4.490 4.490 4.295 0.195 RESID 36 (F): CA 57.592 57.592 61.662 -4.070 RESID 36 (F): CB 38.111 38.111 39.151 -1.040 RESID 37 (M): N 119.851 119.851 120.021 -0.170 RESID 37 (M): HA 3.859 3.859 4.232 -0.373 RESID 37 (M): CA 59.444 59.444 59.191 0.253 RESID 37 (M): CB 33.517 33.517 32.563 0.954 RESID 38 (W): N 121.153 121.153 121.215 -0.062 RESID 38 (W): HA 3.981 3.981 4.240 -0.259 RESID 38 (W): CA 62.129 62.129 60.333 1.796 RESID 38 (W): CB 29.930 29.930 29.886 0.044 RESID 39 (A): N 119.518 119.518 122.135 -2.617 RESID 39 (A): HA 3.880 3.880 3.841 0.039 RESID 39 (A): CA 55.231 55.231 54.798 0.433 RESID 39 (A): CB 20.477 20.477 17.856 2.621 RESID 40 (L): N 116.794 116.794 119.614 -2.820 RESID 40 (L): HA 2.741 2.741 3.917 -1.176 RESID 40 (L): CA 56.979 56.979 56.990 -0.011 RESID 40 (L): CB 40.563 40.563 41.354 -0.791 RESID 41 (A): N 120.249 120.249 122.221 -1.972 RESID 41 (A): HA 3.663 3.663 3.880 -0.217 RESID 41 (A): CA 54.943 54.943 55.083 -0.140 RESID 41 (A): CB 17.512 17.512 18.065 -0.553 RESID 42 (R): N 118.787 118.787 117.001 1.786 RESID 42 (R): HA 3.315 3.315 3.831 -0.516 RESID 42 (R): CA 60.027 60.027 58.618 1.409 RESID 42 (R): CB 29.084 29.084 30.059 -0.975 RESID 43 (Y): N 122.429 122.429 119.771 2.658 RESID 43 (Y): HA 3.956 3.956 4.371 -0.415 RESID 43 (Y): CA 63.225 63.225 61.071 2.154 RESID 43 (Y): CB 39.819 39.819 39.204 0.615 RESID 44 (N): N 116.736 116.736 118.228 -1.492 RESID 44 (N): HA 4.170 4.170 4.562 -0.392 RESID 44 (N): CA 56.267 56.267 55.416 0.851 RESID 44 (N): CB 37.894 37.894 37.752 0.143 RESID 45 (A): N 124.950 124.950 121.451 3.499 RESID 45 (A): HA 3.862 3.862 4.359 -0.497 RESID 45 (A): CA 55.465 55.465 53.945 1.520 RESID 45 (A): CB 18.587 18.587 18.205 0.382 RESID 46 (W): N 119.686 119.686 121.080 -1.394 RESID 46 (W): HA 2.849 2.849 4.304 -1.455 RESID 46 (W): CA 60.783 60.783 58.950 1.833 RESID 46 (W): CB 26.470 26.470 28.762 -2.292 RESID 47 (F): N 121.090 121.090 115.626 5.464 RESID 47 (F): HA 2.939 2.939 4.342 -1.403 RESID 47 (F): CA 59.116 59.116 58.639 0.477 RESID 47 (F): CB 38.212 38.212 39.233 -1.021 RESID 48 (G): N 109.386 109.386 108.235 1.151 RESID 48 (G): CA 47.209 47.209 46.899 0.310 RESID 49 (S): N 118.098 118.098 112.576 5.522 RESID 49 (S): CA 62.016 62.016 59.033 2.983 RESID 49 (S): CB 63.411 63.411 63.109 0.302 RESID 50 (T): N 110.801 110.801 113.971 -3.170 RESID 50 (T): HA 3.851 3.851 4.570 -0.719 RESID 50 (T): CA 63.914 63.914 61.453 2.461 RESID 50 (T): CB 69.676 69.676 69.455 0.221 RESID 51 (S): N 115.249 115.249 116.080 -0.831 RESID 51 (S): HA 3.990 3.990 4.500 -0.510 RESID 51 (S): CA 59.360 59.360 60.064 -0.704 RESID 51 (S): CB 63.142 63.142 64.168 -1.026 RESID 52 (F): N 118.004 118.004 118.332 -0.328 RESID 52 (F): HA 4.861 4.861 4.728 0.133 RESID 52 (F): CA 57.045 57.045 56.819 0.225 RESID 52 (F): CB 42.165 42.165 41.715 0.450 RESID 53 (E): N 119.224 119.224 118.383 0.841 RESID 53 (E): HA 4.415 4.415 4.395 0.020 RESID 53 (E): CA 57.653 57.653 57.168 0.485 RESID 53 (E): CB 31.679 31.679 30.250 1.429 RESID 54 (T): N 105.230 105.230 111.544 -6.314 RESID 54 (T): HA 4.529 4.529 4.553 -0.024 RESID 54 (T): CA 58.360 58.360 59.728 -1.368 RESID 54 (T): CB 73.366 73.366 72.380 0.986 RESID 55 (K): N 122.509 122.509 121.390 1.119 RESID 55 (K): HA 2.752 2.752 4.022 -1.270 RESID 55 (K): CA 58.567 58.567 59.175 -0.608 RESID 55 (K): CB 32.829 32.829 31.828 1.002 RESID 56 (E): N 117.867 117.867 118.728 -0.861 RESID 56 (E): HA 3.785 3.785 4.076 -0.291 RESID 56 (E): CA 60.334 60.334 59.569 0.765 RESID 56 (E): CB 28.185 28.185 28.805 -0.620 RESID 57 (Q): N 119.487 119.487 117.272 2.215 RESID 57 (Q): HA 3.788 3.788 3.938 -0.150 RESID 57 (Q): CA 58.056 58.056 57.075 0.981 RESID 57 (Q): CB 28.577 28.577 28.757 -0.180 RESID 58 (M): N 118.284 118.284 119.785 -1.501 RESID 58 (M): HA 2.029 2.029 4.051 -2.022 RESID 58 (M): CA 58.862 58.862 58.987 -0.125 RESID 58 (M): CB 30.814 30.814 32.828 -2.014 RESID 59 (Q): N 116.663 116.663 119.327 -2.664 RESID 59 (Q): HA 3.578 3.578 3.988 -0.410 RESID 59 (Q): CA 59.361 59.361 58.839 0.522 RESID 59 (Q): CB 28.975 28.975 28.719 0.256 RESID 60 (A): N 119.084 119.084 119.217 -0.133 RESID 60 (A): HA 4.028 4.028 4.269 -0.241 RESID 60 (A): CA 54.245 54.245 53.655 0.590 RESID 60 (A): CB 18.161 18.161 18.241 -0.080 RESID 61 (K): N 115.215 115.215 116.711 -1.496 RESID 61 (K): HA 4.517 4.517 4.665 -0.148 RESID 61 (K): CA 54.188 54.188 54.985 -0.797 RESID 61 (K): CB 33.239 33.239 32.408 0.831 RESID 62 (K): N 122.199 122.199 119.253 2.946 RESID 62 (K): HA 3.582 3.582 3.976 -0.394 RESID 62 (K): CA 61.271 61.271 59.779 1.492 RESID 62 (K): CB 33.052 33.052 31.633 1.419 RESID 63 (Q): N 117.101 117.101 116.410 0.691 RESID 63 (Q): HA 3.767 3.767 4.234 -0.467 RESID 63 (Q): CA 58.948 58.948 57.308 1.640 RESID 63 (Q): CB 27.823 27.823 28.186 -0.363 RESID 64 (E): N 119.459 119.459 116.533 2.926 RESID 64 (E): HA 4.035 4.035 4.333 -0.298 RESID 64 (E): CA 59.672 59.672 57.053 2.619 RESID 64 (E): CB 29.755 29.755 30.296 -0.541 RESID 65 (M): N 118.493 118.493 114.244 4.249 RESID 65 (M): HA 4.077 4.077 4.454 -0.377 RESID 65 (M): CA 59.488 59.488 56.772 2.716 RESID 65 (M): CB 34.335 34.335 34.247 0.088 RESID 66 (M): N 117.848 117.848 118.161 -0.313 RESID 66 (M): HA 4.127 4.127 4.481 -0.354 RESID 66 (M): CA 59.790 59.790 57.417 2.373 RESID 66 (M): CB 31.196 31.196 33.006 -1.810 RESID 67 (D): N 118.987 118.987 120.933 -1.946 RESID 67 (D): HA 4.283 4.283 4.464 -0.181 RESID 67 (D): CA 57.892 57.892 56.865 1.027 RESID 67 (D): CB 39.885 39.885 39.671 0.214 RESID 68 (Y): N 119.790 119.790 117.795 1.995 RESID 68 (Y): HA 4.118 4.118 4.717 -0.599 RESID 68 (Y): CA 61.588 61.588 59.922 1.667 RESID 68 (Y): CB 37.806 37.806 38.349 -0.543 RESID 69 (Y): N 118.552 118.552 116.482 2.070 RESID 69 (Y): HA 4.057 4.057 4.316 -0.259 RESID 69 (Y): CA 62.536 62.536 59.305 3.231 RESID 69 (Y): CB 37.582 37.582 37.917 -0.335 RESID 70 (M): N 117.939 117.939 116.475 1.464 RESID 70 (M): HA 4.489 4.489 4.405 0.084 RESID 70 (M): CA 58.947 58.947 57.956 0.991 RESID 70 (M): CB 31.380 31.380 33.538 -2.158 RESID 71 (D): N 120.118 120.118 118.552 1.566 RESID 71 (D): HA 4.390 4.390 4.821 -0.431 RESID 71 (D): CA 57.730 57.730 54.088 3.642 RESID 71 (D): CB 40.050 40.050 40.563 -0.513 RESID 72 (R): N 118.091 118.091 122.327 -4.236 RESID 72 (R): HA 4.107 4.107 4.434 -0.327 RESID 72 (R): CA 58.260 58.260 57.171 1.089 RESID 72 (R): CB 31.091 31.091 32.987 -1.896 RESID 73 (Y): N 121.878 121.878 119.392 2.486 RESID 73 (Y): HA 4.178 4.178 4.667 -0.489 RESID 73 (Y): CA 61.440 61.440 55.815 5.625 RESID 73 (Y): CB 38.677 38.677 37.299 1.378 RESID 74 (K): N 119.791 119.791 122.316 -2.525 RESID 74 (K): HA 3.564 3.564 3.716 -0.152 RESID 74 (K): CA 60.621 60.621 59.928 0.693 RESID 74 (K): CB 32.225 32.225 31.953 0.272 RESID 75 (E): N 116.140 116.140 117.729 -1.589 RESID 75 (E): HA 4.004 4.004 4.203 -0.199 RESID 75 (E): CA 59.293 59.293 58.763 0.530 RESID 75 (E): CB 29.627 29.627 28.721 0.906 RESID 76 (M): N 119.200 119.200 118.714 0.486 RESID 76 (M): HA 4.250 4.250 4.199 0.051 RESID 76 (M): CA 60.058 60.058 58.486 1.572 RESID 76 (M): CB 32.751 32.751 32.656 0.095 RESID 77 (L): N 125.191 125.191 121.020 4.171 RESID 77 (L): HA 3.703 3.703 3.856 -0.153 RESID 77 (L): CA 58.589 58.589 57.599 0.990 RESID 77 (L): CB 41.650 41.650 41.681 -0.031 RESID 78 (D): N 119.843 119.843 119.373 0.470 RESID 78 (D): HA 4.177 4.177 4.188 -0.011 RESID 78 (D): CA 58.584 58.584 58.075 0.509 RESID 78 (D): CB 42.352 42.352 40.645 1.707 RESID 79 (A): N 117.168 117.168 120.439 -3.271 RESID 79 (A): HA 4.077 4.077 4.039 0.038 RESID 79 (A): CA 55.317 55.317 54.979 0.338 RESID 79 (A): CB 18.335 18.335 18.483 -0.148 RESID 80 (N): N 115.882 115.882 116.627 -0.745 RESID 80 (N): HA 4.416 4.416 4.485 -0.069 RESID 80 (N): CA 57.791 57.791 55.495 2.296 RESID 80 (N): CB 40.251 40.251 38.639 1.612 RESID 81 (M): N 120.945 120.945 120.612 0.333 RESID 81 (M): HA 4.129 4.129 4.262 -0.133 RESID 81 (M): CA 58.954 58.954 58.163 0.791 RESID 81 (M): CB 31.937 31.937 31.761 0.176 RESID 82 (E): N 116.578 116.578 118.086 -1.508 RESID 82 (E): HA 3.979 3.979 3.980 -0.001 RESID 82 (E): CA 59.214 59.214 59.551 -0.337 RESID 82 (E): CB 29.207 29.207 28.720 0.487 RESID 83 (D): N 119.199 119.199 119.875 -0.676 RESID 83 (D): HA 4.399 4.399 4.281 0.118 RESID 83 (D): CA 57.554 57.554 57.239 0.315 RESID 83 (D): CB 42.088 42.088 40.574 1.514 RESID 84 (Y): N 117.904 117.904 117.758 0.146 RESID 84 (Y): HA 3.931 3.931 4.545 -0.614 RESID 84 (Y): CA 63.663 63.663 60.065 3.598 RESID 84 (Y): CB 39.134 39.134 38.481 0.653 RESID 85 (I): N 116.362 116.362 119.496 -3.134 RESID 85 (I): HA 3.752 3.752 3.730 0.022 RESID 85 (I): CA 66.287 66.287 64.918 1.369 RESID 85 (I): CB 38.815 38.815 38.080 0.735 RESID 86 (E): N 117.696 117.696 119.281 -1.585 RESID 86 (E): HA 3.896 3.896 4.128 -0.232 RESID 86 (E): CA 59.290 59.290 59.124 0.166 RESID 86 (E): CB 29.660 29.660 29.142 0.518 RESID 87 (N): N 113.943 113.943 117.042 -3.099 RESID 87 (N): HA 4.933 4.933 4.933 -0.000 RESID 87 (N): CA 52.462 52.462 53.111 -0.649 RESID 87 (N): CB 38.847 38.847 39.331 -0.484 RESID 88 (F): N 123.733 123.733 122.288 1.445 RESID 88 (F): HA 4.141 4.141 4.307 -0.166 RESID 88 (F): CA 63.888 63.888 62.877 1.011 RESID 88 (F): CB 41.768 41.768 39.214 2.554 RESID 89 (D): N 117.257 117.257 117.263 -0.006 RESID 89 (D): HA 4.386 4.386 4.028 0.358 RESID 89 (D): CA 57.468 57.468 57.292 0.176 RESID 89 (D): CB 39.886 39.886 40.523 -0.637 RESID 90 (H): N 121.385 121.385 119.460 1.925 RESID 90 (H): HA 4.294 4.294 4.091 0.203 RESID 90 (H): CA 59.081 59.081 59.577 -0.496 RESID 90 (H): CB 29.949 29.949 29.810 0.139 RESID 91 (Y): N 118.440 118.440 117.862 0.578 RESID 91 (Y): HA 4.192 4.192 4.515 -0.323 RESID 91 (Y): CA 59.618 59.618 60.827 -1.209 RESID 91 (Y): CB 36.860 36.860 38.171 -1.311 RESID 92 (R): N 119.028 119.028 119.515 -0.487 RESID 92 (R): HA 4.023 4.023 4.168 -0.145 RESID 92 (R): CA 57.308 57.308 57.741 -0.433 RESID 92 (R): CB 29.129 29.129 29.514 -0.385 RESID 93 (A): N 120.513 120.513 117.850 2.663 RESID 93 (A): HA 4.211 4.211 4.241 -0.030 RESID 93 (A): CA 53.603 53.603 53.639 -0.036 RESID 93 (A): CB 18.864 18.864 19.366 -0.502 RESID 94 (T): N 108.668 108.668 110.431 -1.763 RESID 94 (T): HA 4.249 4.249 4.157 0.092 RESID 94 (T): CA 62.170 62.170 62.923 -0.753 RESID 94 (T): CB 70.164 70.164 69.055 1.109 RESID 95 (Q): N 122.873 122.873 121.629 1.244 RESID 95 (Q): HA 4.288 4.288 4.485 -0.197 RESID 95 (Q): CA 56.073 56.073 55.265 0.808 RESID 95 (Q): CB 28.903 28.903 29.984 -1.081 N HA C CA CB H RESID 3 (N): ----- -0.389 ----- 0.702 -0.067 ----- RESID 4 (E): -4.019 -0.049 ----- -1.823 -0.446 ----- RESID 5 (N): 5.070 -0.179 ----- 1.473 -1.342 ----- RESID 6 (A): 2.537 -0.326 ----- 4.359 -1.246 ----- RESID 7 (F): 2.266 -0.884 ----- 6.070 3.183 ----- RESID 8 (Y): -6.483 -0.148 ----- -1.611 0.389 ----- RESID 9 (A): 5.340 -0.143 ----- 1.072 -0.570 ----- RESID 10 (R): -0.269 -0.500 ----- 2.821 0.315 ----- RESID 11 (A): -3.626 -0.016 ----- -0.017 1.043 ----- RESID 12 (T): 2.102 -0.311 ----- 1.372 0.021 ----- RESID 13 (E): -0.088 -0.397 ----- 0.727 0.219 ----- RESID 14 (L): -0.702 -0.578 ----- 0.504 0.688 ----- RESID 15 (I): 1.645 -0.117 ----- 1.327 0.926 ----- RESID 16 (K): -0.753 -0.209 ----- 0.911 -0.011 ----- RESID 17 (L): 1.322 -0.165 ----- 0.023 -0.828 ----- RESID 18 (A): 2.127 -0.490 ----- 0.160 -0.746 ----- RESID 19 (N): -1.795 0.096 ----- -0.340 -0.283 ----- RESID 20 (Q): 3.344 -0.286 ----- 0.768 -0.362 ----- RESID 21 (Q): 1.610 -0.280 ----- 0.032 -0.955 ----- RESID 22 (N): -2.390 -0.012 ----- -1.042 1.161 ----- RESID 23 (Q): 0.198 -0.207 ----- 1.075 -0.276 ----- RESID 24 (N): -1.656 -0.116 ----- 0.095 -0.404 ----- RESID 25 (T): -2.602 0.031 ----- -1.176 0.004 ----- RESID 26 (E): 0.210 0.007 ----- -0.547 0.167 ----- RESID 27 (I): -0.687 0.129 ----- -0.492 0.303 ----- RESID 28 (Q): 2.892 -0.035 ----- 0.285 -1.215 ----- RESID 29 (T): 3.507 -0.043 ----- -0.372 -0.036 ----- RESID 30 (G): -0.920 ----- ----- 0.167 ----- ----- RESID 31 (E): -1.063 0.053 ----- 0.663 0.057 ----- RESID 32 (V): 2.694 -0.234 ----- 0.201 -0.601 ----- RESID 33 (S): -1.346 -0.163 ----- 0.280 0.313 ----- RESID 34 (A): -2.166 0.151 ----- 0.972 0.459 ----- RESID 35 (S): -3.862 -0.899 ----- -0.385 -0.502 ----- RESID 36 (F): 4.918 0.195 ----- -4.070 -1.040 ----- RESID 37 (M): -0.170 -0.373 ----- 0.253 0.954 ----- RESID 38 (W): -0.062 -0.259 ----- 1.796 0.044 ----- RESID 39 (A): -2.617 0.039 ----- 0.433 2.621 ----- RESID 40 (L): -2.820 -1.176 ----- -0.011 -0.791 ----- RESID 41 (A): -1.972 -0.217 ----- -0.140 -0.553 ----- RESID 42 (R): 1.786 -0.516 ----- 1.409 -0.975 ----- RESID 43 (Y): 2.658 -0.415 ----- 2.154 0.615 ----- RESID 44 (N): -1.492 -0.392 ----- 0.851 0.143 ----- RESID 45 (A): 3.499 -0.497 ----- 1.520 0.382 ----- RESID 46 (W): -1.394 -1.455 ----- 1.833 -2.292 ----- RESID 47 (F): 5.464 -1.403 ----- 0.477 -1.021 ----- RESID 48 (G): 1.151 ----- ----- 0.310 ----- ----- RESID 49 (S): 5.522 ----- ----- 2.983 0.302 ----- RESID 50 (T): -3.170 -0.719 ----- 2.461 0.221 ----- RESID 51 (S): -0.831 -0.510 ----- -0.704 -1.026 ----- RESID 52 (F): -0.328 0.133 ----- 0.225 0.450 ----- RESID 53 (E): 0.841 0.020 ----- 0.485 1.429 ----- RESID 54 (T): -6.314 -0.024 ----- -1.368 0.986 ----- RESID 55 (K): 1.119 -1.270 ----- -0.608 1.002 ----- RESID 56 (E): -0.861 -0.291 ----- 0.765 -0.620 ----- RESID 57 (Q): 2.215 -0.150 ----- 0.981 -0.180 ----- RESID 58 (M): -1.501 -2.022 ----- -0.125 -2.014 ----- RESID 59 (Q): -2.664 -0.410 ----- 0.522 0.256 ----- RESID 60 (A): -0.133 -0.241 ----- 0.590 -0.080 ----- RESID 61 (K): -1.496 -0.148 ----- -0.797 0.831 ----- RESID 62 (K): 2.946 -0.394 ----- 1.492 1.419 ----- RESID 63 (Q): 0.691 -0.467 ----- 1.640 -0.363 ----- RESID 64 (E): 2.926 -0.298 ----- 2.619 -0.541 ----- RESID 65 (M): 4.249 -0.377 ----- 2.716 0.088 ----- RESID 66 (M): -0.313 -0.354 ----- 2.373 -1.810 ----- RESID 67 (D): -1.946 -0.181 ----- 1.027 0.214 ----- RESID 68 (Y): 1.995 -0.599 ----- 1.667 -0.543 ----- RESID 69 (Y): 2.070 -0.259 ----- 3.231 -0.335 ----- RESID 70 (M): 1.464 0.084 ----- 0.991 -2.158 ----- RESID 71 (D): 1.566 -0.431 ----- 3.642 -0.513 ----- RESID 72 (R): -4.236 -0.327 ----- 1.089 -1.896 ----- RESID 73 (Y): 2.486 -0.489 ----- 5.625 1.378 ----- RESID 74 (K): -2.525 -0.152 ----- 0.693 0.272 ----- RESID 75 (E): -1.589 -0.199 ----- 0.530 0.906 ----- RESID 76 (M): 0.486 0.051 ----- 1.572 0.095 ----- RESID 77 (L): 4.171 -0.153 ----- 0.990 -0.031 ----- RESID 78 (D): 0.470 -0.011 ----- 0.509 1.707 ----- RESID 79 (A): -3.271 0.038 ----- 0.338 -0.148 ----- RESID 80 (N): -0.745 -0.069 ----- 2.296 1.612 ----- RESID 81 (M): 0.333 -0.133 ----- 0.791 0.176 ----- RESID 82 (E): -1.508 -0.001 ----- -0.337 0.487 ----- RESID 83 (D): -0.676 0.118 ----- 0.315 1.514 ----- RESID 84 (Y): 0.146 -0.614 ----- 3.598 0.653 ----- RESID 85 (I): -3.134 0.022 ----- 1.369 0.735 ----- RESID 86 (E): -1.585 -0.232 ----- 0.166 0.518 ----- RESID 87 (N): -3.099 -0.000 ----- -0.649 -0.484 ----- RESID 88 (F): 1.445 -0.166 ----- 1.011 2.554 ----- RESID 89 (D): -0.006 0.358 ----- 0.176 -0.637 ----- RESID 90 (H): 1.925 0.203 ----- -0.496 0.139 ----- RESID 91 (Y): 0.578 -0.323 ----- -1.209 -1.311 ----- RESID 92 (R): -0.487 -0.145 ----- -0.433 -0.385 ----- RESID 93 (A): 2.663 -0.030 ----- -0.036 -0.502 ----- RESID 94 (T): -1.763 0.092 ----- -0.753 1.109 ----- RESID 95 (Q): 1.244 -0.197 ----- 0.808 -1.081 ----- DATA CS_STAT_INFO N RMS: 2.542 ppm Count: 92 Average Difference: -0.117 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 93 Average Difference: 0.270 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.650 ppm Count: 94 Average Difference: -0.742 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 92 Average Difference: -0.018 +/- 0.994 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 (N): HA 4.590 4.590 4.707 -0.117 RESID 2 (N): CA 53.554 53.554 54.085 -0.531 RESID 2 (N): CB 38.650 38.650 38.891 -0.241 RESID 3 (N): HA 4.526 4.526 4.980 -0.454 RESID 3 (N): CA 53.720 53.720 52.926 0.794 RESID 3 (N): CB 38.473 38.473 40.075 -1.602 RESID 4 (E): N 121.638 121.638 122.971 -1.333 RESID 4 (E): HA 4.086 4.086 4.316 -0.230 RESID 4 (E): CA 57.656 57.656 58.163 -0.507 RESID 4 (E): CB 29.649 29.649 30.372 -0.723 RESID 5 (N): N 118.543 118.543 116.877 1.666 RESID 5 (N): HA 4.531 4.531 4.662 -0.131 RESID 5 (N): CA 55.114 55.114 53.406 1.708 RESID 5 (N): CB 38.417 38.417 38.935 -0.518 RESID 6 (A): N 123.531 123.531 123.141 0.390 RESID 6 (A): HA 4.057 4.057 3.992 0.065 RESID 6 (A): CA 55.266 55.266 50.630 4.636 RESID 6 (A): CB 18.099 18.099 19.072 -0.973 RESID 7 (F): N 119.588 119.588 117.588 2.000 RESID 7 (F): HA 3.777 3.777 4.710 -0.933 RESID 7 (F): CA 61.179 61.179 54.454 6.725 RESID 7 (F): CB 38.947 38.947 35.828 3.119 RESID 8 (Y): N 116.300 116.300 123.120 -6.820 RESID 8 (Y): HA 4.007 4.007 4.112 -0.105 RESID 8 (Y): CA 61.117 61.117 62.839 -1.722 RESID 8 (Y): CB 37.370 37.370 36.968 0.402 RESID 9 (A): N 124.516 124.516 118.673 5.843 RESID 9 (A): HA 4.074 4.074 4.095 -0.021 RESID 9 (A): CA 55.415 55.415 54.395 1.020 RESID 9 (A): CB 17.797 17.797 18.437 -0.640 RESID 10 (R): N 118.255 118.255 118.536 -0.281 RESID 10 (R): HA 3.857 3.857 4.145 -0.288 RESID 10 (R): CA 60.070 60.070 58.650 1.420 RESID 10 (R): CB 31.179 31.179 30.605 0.574 RESID 11 (A): N 119.258 119.258 121.739 -2.481 RESID 11 (A): HA 4.079 4.079 4.046 0.033 RESID 11 (A): CA 55.152 55.152 54.991 0.161 RESID 11 (A): CB 19.072 19.072 17.899 1.173 RESID 12 (T): N 114.669 114.669 113.250 1.419 RESID 12 (T): HA 3.761 3.761 4.110 -0.349 RESID 12 (T): CA 67.028 67.028 65.907 1.121 RESID 12 (T): CB 68.661 68.661 68.632 0.029 RESID 13 (E): N 120.838 120.838 121.257 -0.419 RESID 13 (E): HA 3.782 3.782 4.161 -0.379 RESID 13 (E): CA 59.781 59.781 59.171 0.610 RESID 13 (E): CB 29.713 29.713 29.508 0.205 RESID 14 (L): N 119.831 119.831 120.535 -0.704 RESID 14 (L): HA 3.616 3.616 4.178 -0.562 RESID 14 (L): CA 58.363 58.363 57.917 0.446 RESID 14 (L): CB 42.109 42.109 41.282 0.827 RESID 15 (I): N 119.150 119.150 118.292 0.858 RESID 15 (I): HA 3.376 3.376 3.417 -0.041 RESID 15 (I): CA 66.274 66.274 65.214 1.060 RESID 15 (I): CB 38.343 38.343 37.485 0.858 RESID 16 (K): N 118.734 118.734 119.790 -1.056 RESID 16 (K): HA 3.808 3.808 3.995 -0.187 RESID 16 (K): CA 59.950 59.950 59.109 0.841 RESID 16 (K): CB 32.109 32.109 32.237 -0.128 RESID 17 (L): N 121.376 121.376 119.992 1.384 RESID 17 (L): HA 4.017 4.017 4.155 -0.138 RESID 17 (L): CA 57.733 57.733 58.052 -0.319 RESID 17 (L): CB 40.385 40.385 41.051 -0.666 RESID 18 (A): N 123.298 123.298 120.221 3.077 RESID 18 (A): HA 3.547 3.547 4.077 -0.530 RESID 18 (A): CA 55.031 55.031 54.728 0.303 RESID 18 (A): CB 17.716 17.716 18.472 -0.756 RESID 19 (N): N 114.581 114.581 116.362 -1.781 RESID 19 (N): HA 4.504 4.504 4.396 0.108 RESID 19 (N): CA 55.633 55.633 55.700 -0.067 RESID 19 (N): CB 37.683 37.683 38.496 -0.813 RESID 20 (Q): N 122.054 122.054 116.212 5.842 RESID 20 (Q): HA 3.959 3.959 4.487 -0.528 RESID 20 (Q): CA 58.913 58.913 57.551 1.362 RESID 20 (Q): CB 28.293 28.293 28.553 -0.260 RESID 21 (Q): N 120.962 120.962 117.143 3.819 RESID 21 (Q): HA 3.863 3.863 4.300 -0.437 RESID 21 (Q): CA 58.371 58.371 57.928 0.442 RESID 21 (Q): CB 27.603 27.603 29.198 -1.595 RESID 22 (N): N 114.486 114.486 118.090 -3.604 RESID 22 (N): HA 4.550 4.550 4.540 0.010 RESID 22 (N): CA 53.545 53.545 53.773 -0.228 RESID 22 (N): CB 39.752 39.752 38.578 1.173 RESID 23 (Q): N 117.002 117.002 116.370 0.632 RESID 23 (Q): HA 4.121 4.121 4.227 -0.106 RESID 23 (Q): CA 56.336 56.336 56.367 -0.031 RESID 23 (Q): CB 28.367 28.367 28.850 -0.483 RESID 24 (N): N 117.868 117.868 120.135 -2.267 RESID 24 (N): HA 4.554 4.554 4.641 -0.087 RESID 24 (N): CA 53.550 53.550 53.803 -0.253 RESID 24 (N): CB 38.856 38.856 39.014 -0.158 RESID 25 (T): N 115.612 115.612 122.056 -6.444 RESID 25 (T): HA 4.193 4.193 4.339 -0.146 RESID 25 (T): CA 63.026 63.026 62.910 0.116 RESID 25 (T): CB 69.388 69.388 67.225 2.163 RESID 26 (E): N 119.600 119.600 120.309 -0.709 RESID 26 (E): HA 4.213 4.213 4.347 -0.134 RESID 26 (E): CA 56.803 56.803 56.380 0.423 RESID 26 (E): CB 29.566 29.566 30.407 -0.841 RESID 27 (I): N 118.383 118.383 123.116 -4.733 RESID 27 (I): HA 4.320 4.320 4.099 0.221 RESID 27 (I): CA 59.638 59.638 61.162 -1.524 RESID 27 (I): CB 39.531 39.531 38.704 0.827 RESID 28 (Q): N 122.321 122.321 123.907 -1.586 RESID 28 (Q): HA 4.593 4.593 4.378 0.215 RESID 28 (Q): CA 54.684 54.684 56.291 -1.607 RESID 28 (Q): CB 30.183 30.183 29.333 0.850 RESID 29 (T): N 119.517 119.517 118.175 1.342 RESID 29 (T): HA 3.916 3.916 4.062 -0.146 RESID 29 (T): CA 65.895 65.895 66.021 -0.126 RESID 29 (T): CB 68.708 68.708 68.591 0.117 RESID 30 (G): N 109.285 109.285 108.400 0.885 RESID 30 (G): CA 47.126 47.126 46.291 0.835 RESID 31 (E): N 120.940 120.940 121.295 -0.355 RESID 31 (E): HA 4.259 4.259 4.298 -0.039 RESID 31 (E): CA 59.424 59.424 58.162 1.262 RESID 31 (E): CB 29.410 29.410 29.439 -0.029 RESID 32 (V): N 122.718 122.718 119.719 2.999 RESID 32 (V): HA 3.568 3.568 3.899 -0.331 RESID 32 (V): CA 66.122 66.122 65.385 0.737 RESID 32 (V): CB 31.157 31.157 32.017 -0.860 RESID 33 (S): N 114.886 114.886 116.377 -1.491 RESID 33 (S): HA 4.112 4.112 4.187 -0.075 RESID 33 (S): CA 62.119 62.119 61.668 0.451 RESID 33 (S): CB 63.293 63.293 62.893 0.400 RESID 34 (A): N 121.240 121.240 123.920 -2.680 RESID 34 (A): HA 4.505 4.505 4.208 0.297 RESID 34 (A): CA 55.790 55.790 55.197 0.593 RESID 34 (A): CB 18.845 18.845 18.163 0.682 RESID 35 (S): N 111.131 111.131 115.754 -4.623 RESID 35 (S): HA 3.420 3.420 4.319 -0.899 RESID 35 (S): CA 61.316 61.316 62.424 -1.108 RESID 35 (S): CB 62.547 62.547 63.106 -0.559 RESID 36 (F): N 127.676 127.676 123.264 4.412 RESID 36 (F): HA 4.490 4.490 4.286 0.204 RESID 36 (F): CA 57.592 57.592 61.438 -3.845 RESID 36 (F): CB 38.111 38.111 39.374 -1.263 RESID 37 (M): N 119.851 119.851 120.384 -0.533 RESID 37 (M): HA 3.859 3.859 4.155 -0.296 RESID 37 (M): CA 59.444 59.444 58.807 0.637 RESID 37 (M): CB 33.517 33.517 32.328 1.189 RESID 38 (W): N 121.153 121.153 120.628 0.525 RESID 38 (W): HA 3.981 3.981 4.216 -0.235 RESID 38 (W): CA 62.129 62.129 60.608 1.521 RESID 38 (W): CB 29.930 29.930 29.589 0.341 RESID 39 (A): N 119.518 119.518 122.328 -2.810 RESID 39 (A): HA 3.880 3.880 3.892 -0.012 RESID 39 (A): CA 55.231 55.231 54.888 0.343 RESID 39 (A): CB 20.477 20.477 17.857 2.620 RESID 40 (L): N 116.794 116.794 119.597 -2.803 RESID 40 (L): HA 2.741 2.741 3.873 -1.132 RESID 40 (L): CA 56.979 56.979 57.159 -0.180 RESID 40 (L): CB 40.563 40.563 41.326 -0.763 RESID 41 (A): N 120.249 120.249 121.844 -1.595 RESID 41 (A): HA 3.663 3.663 3.829 -0.166 RESID 41 (A): CA 54.943 54.943 55.169 -0.226 RESID 41 (A): CB 17.512 17.512 17.932 -0.420 RESID 42 (R): N 118.787 118.787 117.703 1.084 RESID 42 (R): HA 3.315 3.315 3.884 -0.569 RESID 42 (R): CA 60.027 60.027 58.297 1.730 RESID 42 (R): CB 29.084 29.084 30.133 -1.049 RESID 43 (Y): N 122.429 122.429 117.770 4.659 RESID 43 (Y): HA 3.956 3.956 4.498 -0.542 RESID 43 (Y): CA 63.225 63.225 60.588 2.637 RESID 43 (Y): CB 39.819 39.819 39.302 0.517 RESID 44 (N): N 116.736 116.736 117.383 -0.647 RESID 44 (N): HA 4.170 4.170 4.554 -0.384 RESID 44 (N): CA 56.267 56.267 55.167 1.100 RESID 44 (N): CB 37.894 37.894 38.744 -0.850 RESID 45 (A): N 124.950 124.950 122.464 2.486 RESID 45 (A): HA 3.862 3.862 4.256 -0.394 RESID 45 (A): CA 55.465 55.465 54.711 0.754 RESID 45 (A): CB 18.587 18.587 18.089 0.498 RESID 46 (W): N 119.686 119.686 120.909 -1.223 RESID 46 (W): HA 2.849 2.849 4.310 -1.461 RESID 46 (W): CA 60.783 60.783 58.839 1.944 RESID 46 (W): CB 26.470 26.470 28.547 -2.077 RESID 47 (F): N 121.090 121.090 117.025 4.065 RESID 47 (F): HA 2.939 2.939 4.327 -1.388 RESID 47 (F): CA 59.116 59.116 58.446 0.670 RESID 47 (F): CB 38.212 38.212 38.731 -0.519 RESID 48 (G): N 109.386 109.386 108.016 1.370 RESID 48 (G): CA 47.209 47.209 46.554 0.655 RESID 49 (S): N 118.098 118.098 114.120 3.978 RESID 49 (S): CA 62.016 62.016 59.722 2.294 RESID 49 (S): CB 63.411 63.411 63.475 -0.064 RESID 50 (T): N 110.801 110.801 113.545 -2.744 RESID 50 (T): HA 3.851 3.851 4.476 -0.625 RESID 50 (T): CA 63.914 63.914 61.992 1.922 RESID 50 (T): CB 69.676 69.676 68.881 0.795 RESID 51 (S): N 115.249 115.249 116.625 -1.376 RESID 51 (S): HA 3.990 3.990 4.439 -0.449 RESID 51 (S): CA 59.360 59.360 59.930 -0.570 RESID 51 (S): CB 63.142 63.142 64.170 -1.028 RESID 52 (F): N 118.004 118.004 118.482 -0.478 RESID 52 (F): HA 4.861 4.861 4.630 0.231 RESID 52 (F): CA 57.045 57.045 56.923 0.121 RESID 52 (F): CB 42.165 42.165 41.778 0.387 RESID 53 (E): N 119.224 119.224 118.176 1.048 RESID 53 (E): HA 4.415 4.415 4.476 -0.061 RESID 53 (E): CA 57.653 57.653 56.933 0.720 RESID 53 (E): CB 31.679 31.679 30.702 0.977 RESID 54 (T): N 105.230 105.230 110.457 -5.227 RESID 54 (T): HA 4.529 4.529 4.689 -0.160 RESID 54 (T): CA 58.360 58.360 59.818 -1.458 RESID 54 (T): CB 73.366 73.366 72.071 1.295 RESID 55 (K): N 122.509 122.509 123.139 -0.630 RESID 55 (K): HA 2.752 2.752 4.059 -1.307 RESID 55 (K): CA 58.567 58.567 59.277 -0.710 RESID 55 (K): CB 32.829 32.829 31.782 1.047 RESID 56 (E): N 117.867 117.867 118.023 -0.156 RESID 56 (E): HA 3.785 3.785 4.084 -0.299 RESID 56 (E): CA 60.334 60.334 58.974 1.360 RESID 56 (E): CB 28.185 28.185 29.151 -0.967 RESID 57 (Q): N 119.487 119.487 117.358 2.129 RESID 57 (Q): HA 3.788 3.788 3.951 -0.163 RESID 57 (Q): CA 58.056 58.056 57.040 1.016 RESID 57 (Q): CB 28.577 28.577 28.712 -0.135 RESID 58 (M): N 118.284 118.284 120.357 -2.073 RESID 58 (M): HA 2.029 2.029 4.201 -2.172 RESID 58 (M): CA 58.862 58.862 58.636 0.225 RESID 58 (M): CB 30.814 30.814 33.059 -2.245 RESID 59 (Q): N 116.663 116.663 120.091 -3.428 RESID 59 (Q): HA 3.578 3.578 4.057 -0.479 RESID 59 (Q): CA 59.361 59.361 59.053 0.308 RESID 59 (Q): CB 28.975 28.975 28.662 0.313 RESID 60 (A): N 119.084 119.084 120.364 -1.280 RESID 60 (A): HA 4.028 4.028 4.213 -0.185 RESID 60 (A): CA 54.245 54.245 53.880 0.365 RESID 60 (A): CB 18.161 18.161 18.249 -0.088 RESID 61 (K): N 115.215 115.215 116.930 -1.715 RESID 61 (K): HA 4.517 4.517 4.593 -0.076 RESID 61 (K): CA 54.188 54.188 55.462 -1.274 RESID 61 (K): CB 33.239 33.239 32.744 0.495 RESID 62 (K): N 122.199 122.199 120.767 1.432 RESID 62 (K): HA 3.582 3.582 3.957 -0.375 RESID 62 (K): CA 61.271 61.271 59.887 1.384 RESID 62 (K): CB 33.052 33.052 31.445 1.607 RESID 63 (Q): N 117.101 117.101 118.216 -1.115 RESID 63 (Q): HA 3.767 3.767 4.134 -0.367 RESID 63 (Q): CA 58.948 58.948 57.758 1.190 RESID 63 (Q): CB 27.823 27.823 28.002 -0.179 RESID 64 (E): N 119.459 119.459 116.942 2.517 RESID 64 (E): HA 4.035 4.035 4.139 -0.104 RESID 64 (E): CA 59.672 59.672 58.350 1.322 RESID 64 (E): CB 29.755 29.755 29.801 -0.046 RESID 65 (M): N 118.493 118.493 116.391 2.102 RESID 65 (M): HA 4.077 4.077 4.337 -0.260 RESID 65 (M): CA 59.488 59.488 58.147 1.341 RESID 65 (M): CB 34.335 34.335 32.991 1.344 RESID 66 (M): N 117.848 117.848 117.538 0.310 RESID 66 (M): HA 4.127 4.127 4.038 0.089 RESID 66 (M): CA 59.790 59.790 58.062 1.728 RESID 66 (M): CB 31.196 31.196 32.226 -1.030 RESID 67 (D): N 118.987 118.987 119.404 -0.417 RESID 67 (D): HA 4.283 4.283 4.364 -0.081 RESID 67 (D): CA 57.892 57.892 57.142 0.750 RESID 67 (D): CB 39.885 39.885 40.978 -1.093 RESID 68 (Y): N 119.790 119.790 113.458 6.332 RESID 68 (Y): HA 4.118 4.118 4.667 -0.549 RESID 68 (Y): CA 61.588 61.588 56.809 4.779 RESID 68 (Y): CB 37.806 37.806 38.296 -0.490 RESID 69 (Y): N 118.552 118.552 119.215 -0.663 RESID 69 (Y): HA 4.057 4.057 3.872 0.185 RESID 69 (Y): CA 62.536 62.536 59.021 3.515 RESID 69 (Y): CB 37.582 37.582 38.195 -0.613 RESID 70 (M): N 117.939 117.939 117.248 0.691 RESID 70 (M): HA 4.489 4.489 4.115 0.374 RESID 70 (M): CA 58.947 58.947 58.712 0.234 RESID 70 (M): CB 31.380 31.380 32.311 -0.931 RESID 71 (D): N 120.118 120.118 115.689 4.429 RESID 71 (D): HA 4.390 4.390 4.781 -0.391 RESID 71 (D): CA 57.730 57.730 53.861 3.869 RESID 71 (D): CB 40.050 40.050 40.327 -0.277 RESID 72 (R): N 118.091 118.091 118.115 -0.024 RESID 72 (R): HA 4.107 4.107 4.498 -0.391 RESID 72 (R): CA 58.260 58.260 57.674 0.586 RESID 72 (R): CB 31.091 31.091 31.691 -0.600 RESID 73 (Y): N 121.878 121.878 117.015 4.863 RESID 73 (Y): HA 4.178 4.178 4.765 -0.587 RESID 73 (Y): CA 61.440 61.440 54.782 6.658 RESID 73 (Y): CB 38.677 38.677 37.386 1.291 RESID 74 (K): N 119.791 119.791 122.260 -2.469 RESID 74 (K): HA 3.564 3.564 3.643 -0.079 RESID 74 (K): CA 60.621 60.621 60.186 0.435 RESID 74 (K): CB 32.225 32.225 31.893 0.332 RESID 75 (E): N 116.140 116.140 117.422 -1.282 RESID 75 (E): HA 4.004 4.004 4.080 -0.076 RESID 75 (E): CA 59.293 59.293 58.836 0.457 RESID 75 (E): CB 29.627 29.627 28.721 0.906 RESID 76 (M): N 119.200 119.200 118.588 0.612 RESID 76 (M): HA 4.250 4.250 4.198 0.052 RESID 76 (M): CA 60.058 60.058 58.474 1.584 RESID 76 (M): CB 32.751 32.751 32.564 0.187 RESID 77 (L): N 125.191 125.191 120.966 4.225 RESID 77 (L): HA 3.703 3.703 3.849 -0.146 RESID 77 (L): CA 58.589 58.589 57.604 0.985 RESID 77 (L): CB 41.650 41.650 41.699 -0.049 RESID 78 (D): N 119.843 119.843 118.642 1.201 RESID 78 (D): HA 4.177 4.177 4.283 -0.106 RESID 78 (D): CA 58.584 58.584 57.593 0.991 RESID 78 (D): CB 42.352 42.352 40.730 1.621 RESID 79 (A): N 117.168 117.168 120.060 -2.892 RESID 79 (A): HA 4.077 4.077 4.207 -0.130 RESID 79 (A): CA 55.317 55.317 53.979 1.338 RESID 79 (A): CB 18.335 18.335 19.005 -0.670 RESID 80 (N): N 115.882 115.882 115.310 0.572 RESID 80 (N): HA 4.416 4.416 4.820 -0.404 RESID 80 (N): CA 57.791 57.791 53.830 3.961 RESID 80 (N): CB 40.251 40.251 39.531 0.720 RESID 81 (M): N 120.945 120.945 119.069 1.876 RESID 81 (M): HA 4.129 4.129 4.543 -0.414 RESID 81 (M): CA 58.954 58.954 55.801 3.153 RESID 81 (M): CB 31.937 31.937 33.648 -1.711 RESID 82 (E): N 116.578 116.578 113.645 2.933 RESID 82 (E): HA 3.979 3.979 3.983 -0.004 RESID 82 (E): CA 59.214 59.214 58.282 0.932 RESID 82 (E): CB 29.207 29.207 28.481 0.726 RESID 83 (D): N 119.199 119.199 119.207 -0.008 RESID 83 (D): HA 4.399 4.399 4.320 0.079 RESID 83 (D): CA 57.554 57.554 57.304 0.249 RESID 83 (D): CB 42.088 42.088 40.773 1.315 RESID 84 (Y): N 117.904 117.904 117.199 0.705 RESID 84 (Y): HA 3.931 3.931 4.544 -0.613 RESID 84 (Y): CA 63.663 63.663 60.449 3.214 RESID 84 (Y): CB 39.134 39.134 38.154 0.980 RESID 85 (I): N 116.362 116.362 118.982 -2.620 RESID 85 (I): HA 3.752 3.752 3.807 -0.055 RESID 85 (I): CA 66.287 66.287 64.128 2.159 RESID 85 (I): CB 38.815 38.815 37.810 1.005 RESID 86 (E): N 117.696 117.696 118.689 -0.993 RESID 86 (E): HA 3.896 3.896 4.126 -0.230 RESID 86 (E): CA 59.290 59.290 59.084 0.206 RESID 86 (E): CB 29.660 29.660 29.227 0.433 RESID 87 (N): N 113.943 113.943 116.306 -2.363 RESID 87 (N): HA 4.933 4.933 4.839 0.094 RESID 87 (N): CA 52.462 52.462 53.836 -1.373 RESID 87 (N): CB 38.847 38.847 39.702 -0.855 RESID 88 (F): N 123.733 123.733 122.129 1.604 RESID 88 (F): HA 4.141 4.141 4.430 -0.289 RESID 88 (F): CA 63.888 63.888 62.574 1.314 RESID 88 (F): CB 41.768 41.768 39.056 2.712 RESID 89 (D): N 117.257 117.257 118.401 -1.144 RESID 89 (D): HA 4.386 4.386 4.088 0.298 RESID 89 (D): CA 57.468 57.468 58.437 -0.969 RESID 89 (D): CB 39.886 39.886 40.142 -0.256 RESID 90 (H): N 121.385 121.385 118.907 2.478 RESID 90 (H): HA 4.294 4.294 4.210 0.084 RESID 90 (H): CA 59.081 59.081 59.453 -0.372 RESID 90 (H): CB 29.949 29.949 29.891 0.058 RESID 91 (Y): N 118.440 118.440 119.150 -0.710 RESID 91 (Y): HA 4.192 4.192 4.452 -0.260 RESID 91 (Y): CA 59.618 59.618 61.148 -1.530 RESID 91 (Y): CB 36.860 36.860 38.298 -1.438 RESID 92 (R): N 119.028 119.028 117.953 1.075 RESID 92 (R): HA 4.023 4.023 4.011 0.012 RESID 92 (R): CA 57.308 57.308 56.456 0.852 RESID 92 (R): CB 29.129 29.129 29.075 0.054 RESID 93 (A): N 120.513 120.513 119.279 1.234 RESID 93 (A): HA 4.211 4.211 4.296 -0.085 RESID 93 (A): CA 53.603 53.603 53.369 0.234 RESID 93 (A): CB 18.864 18.864 19.803 -0.939 RESID 94 (T): N 108.668 108.668 110.686 -2.018 RESID 94 (T): HA 4.249 4.249 4.057 0.192 RESID 94 (T): CA 62.170 62.170 63.148 -0.978 RESID 94 (T): CB 70.164 70.164 69.100 1.064 RESID 95 (Q): N 122.873 122.873 121.166 1.707 RESID 95 (Q): HA 4.288 4.288 4.537 -0.249 RESID 95 (Q): CA 56.073 56.073 55.032 1.041 RESID 95 (Q): CB 28.903 28.903 30.175 -1.272 N HA C CA CB H RESID 3 (N): ----- -0.454 ----- 0.794 -1.602 ----- RESID 4 (E): -1.333 -0.230 ----- -0.507 -0.723 ----- RESID 5 (N): 1.666 -0.131 ----- 1.708 -0.518 ----- RESID 6 (A): 0.390 0.065 ----- 4.636 -0.973 ----- RESID 7 (F): 2.000 -0.933 ----- 6.725 3.119 ----- RESID 8 (Y): -6.820 -0.105 ----- -1.722 0.402 ----- RESID 9 (A): 5.843 -0.021 ----- 1.020 -0.640 ----- RESID 10 (R): -0.281 -0.288 ----- 1.420 0.574 ----- RESID 11 (A): -2.481 0.033 ----- 0.161 1.173 ----- RESID 12 (T): 1.419 -0.349 ----- 1.121 0.029 ----- RESID 13 (E): -0.419 -0.379 ----- 0.610 0.205 ----- RESID 14 (L): -0.704 -0.562 ----- 0.446 0.827 ----- RESID 15 (I): 0.858 -0.041 ----- 1.060 0.858 ----- RESID 16 (K): -1.056 -0.187 ----- 0.841 -0.128 ----- RESID 17 (L): 1.384 -0.138 ----- -0.319 -0.666 ----- RESID 18 (A): 3.077 -0.530 ----- 0.303 -0.756 ----- RESID 19 (N): -1.781 0.108 ----- -0.067 -0.813 ----- RESID 20 (Q): 5.842 -0.528 ----- 1.362 -0.260 ----- RESID 21 (Q): 3.819 -0.437 ----- 0.442 -1.595 ----- RESID 22 (N): -3.604 0.010 ----- -0.228 1.173 ----- RESID 23 (Q): 0.632 -0.106 ----- -0.031 -0.483 ----- RESID 24 (N): -2.267 -0.087 ----- -0.253 -0.158 ----- RESID 25 (T): -6.444 -0.146 ----- 0.116 2.163 ----- RESID 26 (E): -0.709 -0.134 ----- 0.423 -0.841 ----- RESID 27 (I): -4.733 0.221 ----- -1.524 0.827 ----- RESID 28 (Q): -1.586 0.215 ----- -1.607 0.850 ----- RESID 29 (T): 1.342 -0.146 ----- -0.126 0.117 ----- RESID 30 (G): 0.885 ----- ----- 0.835 ----- ----- RESID 31 (E): -0.355 -0.039 ----- 1.262 -0.029 ----- RESID 32 (V): 2.999 -0.331 ----- 0.737 -0.860 ----- RESID 33 (S): -1.491 -0.075 ----- 0.451 0.400 ----- RESID 34 (A): -2.680 0.297 ----- 0.593 0.682 ----- RESID 35 (S): -4.623 -0.899 ----- -1.108 -0.559 ----- RESID 36 (F): 4.412 0.204 ----- -3.845 -1.263 ----- RESID 37 (M): -0.533 -0.296 ----- 0.637 1.189 ----- RESID 38 (W): 0.525 -0.235 ----- 1.521 0.341 ----- RESID 39 (A): -2.810 -0.012 ----- 0.343 2.620 ----- RESID 40 (L): -2.803 -1.132 ----- -0.180 -0.763 ----- RESID 41 (A): -1.595 -0.166 ----- -0.226 -0.420 ----- RESID 42 (R): 1.084 -0.569 ----- 1.730 -1.049 ----- RESID 43 (Y): 4.659 -0.542 ----- 2.637 0.517 ----- RESID 44 (N): -0.647 -0.384 ----- 1.100 -0.850 ----- RESID 45 (A): 2.486 -0.394 ----- 0.754 0.498 ----- RESID 46 (W): -1.223 -1.461 ----- 1.944 -2.077 ----- RESID 47 (F): 4.065 -1.388 ----- 0.670 -0.519 ----- RESID 48 (G): 1.370 ----- ----- 0.655 ----- ----- RESID 49 (S): 3.978 ----- ----- 2.294 -0.064 ----- RESID 50 (T): -2.744 -0.625 ----- 1.922 0.795 ----- RESID 51 (S): -1.376 -0.449 ----- -0.570 -1.028 ----- RESID 52 (F): -0.478 0.231 ----- 0.121 0.387 ----- RESID 53 (E): 1.048 -0.061 ----- 0.720 0.977 ----- RESID 54 (T): -5.227 -0.160 ----- -1.458 1.295 ----- RESID 55 (K): -0.630 -1.307 ----- -0.710 1.047 ----- RESID 56 (E): -0.156 -0.299 ----- 1.360 -0.967 ----- RESID 57 (Q): 2.129 -0.163 ----- 1.016 -0.135 ----- RESID 58 (M): -2.073 -2.172 ----- 0.225 -2.245 ----- RESID 59 (Q): -3.428 -0.479 ----- 0.308 0.313 ----- RESID 60 (A): -1.280 -0.185 ----- 0.365 -0.088 ----- RESID 61 (K): -1.715 -0.076 ----- -1.274 0.495 ----- RESID 62 (K): 1.432 -0.375 ----- 1.384 1.607 ----- RESID 63 (Q): -1.115 -0.367 ----- 1.190 -0.179 ----- RESID 64 (E): 2.517 -0.104 ----- 1.322 -0.046 ----- RESID 65 (M): 2.102 -0.260 ----- 1.341 1.344 ----- RESID 66 (M): 0.310 0.089 ----- 1.728 -1.030 ----- RESID 67 (D): -0.417 -0.081 ----- 0.750 -1.093 ----- RESID 68 (Y): 6.332 -0.549 ----- 4.779 -0.490 ----- RESID 69 (Y): -0.663 0.185 ----- 3.515 -0.613 ----- RESID 70 (M): 0.691 0.374 ----- 0.234 -0.931 ----- RESID 71 (D): 4.429 -0.391 ----- 3.869 -0.277 ----- RESID 72 (R): -0.024 -0.391 ----- 0.586 -0.600 ----- RESID 73 (Y): 4.863 -0.587 ----- 6.658 1.291 ----- RESID 74 (K): -2.469 -0.079 ----- 0.435 0.332 ----- RESID 75 (E): -1.282 -0.076 ----- 0.457 0.906 ----- RESID 76 (M): 0.612 0.052 ----- 1.584 0.187 ----- RESID 77 (L): 4.225 -0.146 ----- 0.985 -0.049 ----- RESID 78 (D): 1.201 -0.106 ----- 0.991 1.621 ----- RESID 79 (A): -2.892 -0.130 ----- 1.338 -0.670 ----- RESID 80 (N): 0.572 -0.404 ----- 3.961 0.720 ----- RESID 81 (M): 1.876 -0.414 ----- 3.153 -1.711 ----- RESID 82 (E): 2.933 -0.004 ----- 0.932 0.726 ----- RESID 83 (D): -0.008 0.079 ----- 0.249 1.315 ----- RESID 84 (Y): 0.705 -0.613 ----- 3.214 0.980 ----- RESID 85 (I): -2.620 -0.055 ----- 2.159 1.005 ----- RESID 86 (E): -0.993 -0.230 ----- 0.206 0.433 ----- RESID 87 (N): -2.363 0.094 ----- -1.373 -0.855 ----- RESID 88 (F): 1.604 -0.289 ----- 1.314 2.712 ----- RESID 89 (D): -1.144 0.298 ----- -0.969 -0.256 ----- RESID 90 (H): 2.478 0.084 ----- -0.372 0.058 ----- RESID 91 (Y): -0.710 -0.260 ----- -1.530 -1.438 ----- RESID 92 (R): 1.075 0.012 ----- 0.852 0.054 ----- RESID 93 (A): 1.234 -0.085 ----- 0.234 -0.939 ----- RESID 94 (T): -2.018 0.192 ----- -0.978 1.064 ----- RESID 95 (Q): 1.707 -0.249 ----- 1.041 -1.272 ----- DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 92 Average Difference: -0.109 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 93 Average Difference: 0.258 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.808 ppm Count: 94 Average Difference: -0.812 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 92 Average Difference: -0.049 +/- 1.036 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 (N): HA 4.590 4.590 4.925 -0.335 RESID 2 (N): CA 53.554 53.554 53.224 0.330 RESID 2 (N): CB 38.650 38.650 39.708 -1.058 RESID 3 (N): HA 4.526 4.526 5.021 -0.495 RESID 3 (N): CA 53.720 53.720 52.973 0.747 RESID 3 (N): CB 38.473 38.473 41.426 -2.953 RESID 4 (E): N 121.638 121.638 122.871 -1.233 RESID 4 (E): HA 4.086 4.086 4.316 -0.230 RESID 4 (E): CA 57.656 57.656 58.344 -0.688 RESID 4 (E): CB 29.649 29.649 29.828 -0.179 RESID 5 (N): N 118.543 118.543 116.685 1.858 RESID 5 (N): HA 4.531 4.531 4.696 -0.165 RESID 5 (N): CA 55.114 55.114 53.014 2.100 RESID 5 (N): CB 38.417 38.417 39.275 -0.858 RESID 6 (A): N 123.531 123.531 122.766 0.765 RESID 6 (A): HA 4.057 4.057 3.999 0.058 RESID 6 (A): CA 55.266 55.266 50.877 4.389 RESID 6 (A): CB 18.099 18.099 18.652 -0.553 RESID 7 (F): N 119.588 119.588 117.928 1.660 RESID 7 (F): HA 3.777 3.777 4.627 -0.850 RESID 7 (F): CA 61.179 61.179 55.084 6.095 RESID 7 (F): CB 38.947 38.947 35.782 3.165 RESID 8 (Y): N 116.300 116.300 123.229 -6.929 RESID 8 (Y): HA 4.007 4.007 4.116 -0.109 RESID 8 (Y): CA 61.117 61.117 62.794 -1.677 RESID 8 (Y): CB 37.370 37.370 37.045 0.325 RESID 9 (A): N 124.516 124.516 117.634 6.882 RESID 9 (A): HA 4.074 4.074 4.199 -0.125 RESID 9 (A): CA 55.415 55.415 53.913 1.502 RESID 9 (A): CB 17.797 17.797 18.267 -0.470 RESID 10 (R): N 118.255 118.255 118.524 -0.269 RESID 10 (R): HA 3.857 3.857 4.505 -0.648 RESID 10 (R): CA 60.070 60.070 56.731 3.339 RESID 10 (R): CB 31.179 31.179 30.751 0.428 RESID 11 (A): N 119.258 119.258 123.112 -3.854 RESID 11 (A): HA 4.079 4.079 4.088 -0.009 RESID 11 (A): CA 55.152 55.152 55.184 -0.032 RESID 11 (A): CB 19.072 19.072 18.031 1.041 RESID 12 (T): N 114.669 114.669 112.795 1.874 RESID 12 (T): HA 3.761 3.761 4.058 -0.297 RESID 12 (T): CA 67.028 67.028 65.699 1.329 RESID 12 (T): CB 68.661 68.661 68.844 -0.183 RESID 13 (E): N 120.838 120.838 120.735 0.103 RESID 13 (E): HA 3.782 3.782 4.251 -0.469 RESID 13 (E): CA 59.781 59.781 58.599 1.182 RESID 13 (E): CB 29.713 29.713 29.652 0.061 RESID 14 (L): N 119.831 119.831 120.854 -1.023 RESID 14 (L): HA 3.616 3.616 4.176 -0.560 RESID 14 (L): CA 58.363 58.363 57.943 0.420 RESID 14 (L): CB 42.109 42.109 41.417 0.692 RESID 15 (I): N 119.150 119.150 117.384 1.766 RESID 15 (I): HA 3.376 3.376 3.518 -0.142 RESID 15 (I): CA 66.274 66.274 65.062 1.212 RESID 15 (I): CB 38.343 38.343 37.311 1.032 RESID 16 (K): N 118.734 118.734 119.490 -0.756 RESID 16 (K): HA 3.808 3.808 4.077 -0.269 RESID 16 (K): CA 59.950 59.950 58.509 1.441 RESID 16 (K): CB 32.109 32.109 31.791 0.318 RESID 17 (L): N 121.376 121.376 119.724 1.652 RESID 17 (L): HA 4.017 4.017 4.255 -0.238 RESID 17 (L): CA 57.733 57.733 57.426 0.307 RESID 17 (L): CB 40.385 40.385 41.194 -0.809 RESID 18 (A): N 123.298 123.298 122.547 0.751 RESID 18 (A): HA 3.547 3.547 4.092 -0.545 RESID 18 (A): CA 55.031 55.031 55.184 -0.153 RESID 18 (A): CB 17.716 17.716 18.631 -0.915 RESID 19 (N): N 114.581 114.581 115.653 -1.072 RESID 19 (N): HA 4.504 4.504 4.449 0.055 RESID 19 (N): CA 55.633 55.633 55.764 -0.131 RESID 19 (N): CB 37.683 37.683 38.002 -0.319 RESID 20 (Q): N 122.054 122.054 117.635 4.419 RESID 20 (Q): HA 3.959 3.959 4.248 -0.289 RESID 20 (Q): CA 58.913 58.913 57.998 0.915 RESID 20 (Q): CB 28.293 28.293 28.685 -0.392 RESID 21 (Q): N 120.962 120.962 116.898 4.064 RESID 21 (Q): HA 3.863 3.863 4.298 -0.435 RESID 21 (Q): CA 58.371 58.371 57.702 0.669 RESID 21 (Q): CB 27.603 27.603 29.015 -1.412 RESID 22 (N): N 114.486 114.486 118.416 -3.930 RESID 22 (N): HA 4.550 4.550 4.518 0.032 RESID 22 (N): CA 53.545 53.545 54.415 -0.870 RESID 22 (N): CB 39.752 39.752 38.601 1.151 RESID 23 (Q): N 117.002 117.002 115.877 1.125 RESID 23 (Q): HA 4.121 4.121 4.219 -0.098 RESID 23 (Q): CA 56.336 56.336 56.321 0.015 RESID 23 (Q): CB 28.367 28.367 28.803 -0.436 RESID 24 (N): N 117.868 117.868 119.696 -1.828 RESID 24 (N): HA 4.554 4.554 4.611 -0.057 RESID 24 (N): CA 53.550 53.550 53.375 0.175 RESID 24 (N): CB 38.856 38.856 38.562 0.294 RESID 25 (T): N 115.612 115.612 121.222 -5.610 RESID 25 (T): HA 4.193 4.193 3.944 0.249 RESID 25 (T): CA 63.026 63.026 65.632 -2.607 RESID 25 (T): CB 69.388 69.388 69.084 0.304 RESID 26 (E): N 119.600 119.600 117.609 1.991 RESID 26 (E): HA 4.213 4.213 4.264 -0.051 RESID 26 (E): CA 56.803 56.803 56.488 0.315 RESID 26 (E): CB 29.566 29.566 29.477 0.089 RESID 27 (I): N 118.383 118.383 120.701 -2.318 RESID 27 (I): HA 4.320 4.320 4.165 0.155 RESID 27 (I): CA 59.638 59.638 60.560 -0.922 RESID 27 (I): CB 39.531 39.531 39.066 0.465 RESID 28 (Q): N 122.321 122.321 122.340 -0.019 RESID 28 (Q): HA 4.593 4.593 4.552 0.041 RESID 28 (Q): CA 54.684 54.684 54.827 -0.143 RESID 28 (Q): CB 30.183 30.183 29.992 0.191 RESID 29 (T): N 119.517 119.517 116.973 2.544 RESID 29 (T): HA 3.916 3.916 3.921 -0.005 RESID 29 (T): CA 65.895 65.895 66.250 -0.355 RESID 29 (T): CB 68.708 68.708 68.466 0.242 RESID 30 (G): N 109.285 109.285 109.287 -0.002 RESID 30 (G): CA 47.126 47.126 46.795 0.331 RESID 31 (E): N 120.940 120.940 121.484 -0.544 RESID 31 (E): HA 4.259 4.259 4.218 0.041 RESID 31 (E): CA 59.424 59.424 58.049 1.375 RESID 31 (E): CB 29.410 29.410 29.283 0.127 RESID 32 (V): N 122.718 122.718 119.254 3.464 RESID 32 (V): HA 3.568 3.568 3.983 -0.415 RESID 32 (V): CA 66.122 66.122 65.432 0.690 RESID 32 (V): CB 31.157 31.157 31.851 -0.694 RESID 33 (S): N 114.886 114.886 116.044 -1.158 RESID 33 (S): HA 4.112 4.112 4.311 -0.199 RESID 33 (S): CA 62.119 62.119 60.843 1.276 RESID 33 (S): CB 63.293 63.293 62.727 0.566 RESID 34 (A): N 121.240 121.240 123.154 -1.914 RESID 34 (A): HA 4.505 4.505 4.510 -0.005 RESID 34 (A): CA 55.790 55.790 54.300 1.490 RESID 34 (A): CB 18.845 18.845 19.479 -0.634 RESID 35 (S): N 111.131 111.131 116.139 -5.008 RESID 35 (S): HA 3.420 3.420 4.264 -0.844 RESID 35 (S): CA 61.316 61.316 61.521 -0.205 RESID 35 (S): CB 62.547 62.547 63.164 -0.617 RESID 36 (F): N 127.676 127.676 122.830 4.846 RESID 36 (F): HA 4.490 4.490 4.344 0.146 RESID 36 (F): CA 57.592 57.592 61.678 -4.086 RESID 36 (F): CB 38.111 38.111 39.499 -1.388 RESID 37 (M): N 119.851 119.851 118.947 0.904 RESID 37 (M): HA 3.859 3.859 4.170 -0.311 RESID 37 (M): CA 59.444 59.444 59.289 0.155 RESID 37 (M): CB 33.517 33.517 32.646 0.871 RESID 38 (W): N 121.153 121.153 121.713 -0.560 RESID 38 (W): HA 3.981 3.981 4.193 -0.212 RESID 38 (W): CA 62.129 62.129 60.939 1.190 RESID 38 (W): CB 29.930 29.930 29.707 0.223 RESID 39 (A): N 119.518 119.518 122.148 -2.630 RESID 39 (A): HA 3.880 3.880 3.915 -0.035 RESID 39 (A): CA 55.231 55.231 54.900 0.331 RESID 39 (A): CB 20.477 20.477 17.923 2.554 RESID 40 (L): N 116.794 116.794 119.916 -3.122 RESID 40 (L): HA 2.741 2.741 3.872 -1.131 RESID 40 (L): CA 56.979 56.979 57.001 -0.022 RESID 40 (L): CB 40.563 40.563 41.258 -0.695 RESID 41 (A): N 120.249 120.249 121.972 -1.723 RESID 41 (A): HA 3.663 3.663 3.853 -0.190 RESID 41 (A): CA 54.943 54.943 54.992 -0.049 RESID 41 (A): CB 17.512 17.512 18.348 -0.836 RESID 42 (R): N 118.787 118.787 115.896 2.891 RESID 42 (R): HA 3.315 3.315 4.021 -0.706 RESID 42 (R): CA 60.027 60.027 57.800 2.227 RESID 42 (R): CB 29.084 29.084 29.786 -0.702 RESID 43 (Y): N 122.429 122.429 121.517 0.912 RESID 43 (Y): HA 3.956 3.956 4.309 -0.352 RESID 43 (Y): CA 63.225 63.225 61.212 2.013 RESID 43 (Y): CB 39.819 39.819 39.031 0.788 RESID 44 (N): N 116.736 116.736 117.503 -0.767 RESID 44 (N): HA 4.170 4.170 4.325 -0.155 RESID 44 (N): CA 56.267 56.267 55.937 0.330 RESID 44 (N): CB 37.894 37.894 38.209 -0.315 RESID 45 (A): N 124.950 124.950 122.385 2.565 RESID 45 (A): HA 3.862 3.862 4.301 -0.439 RESID 45 (A): CA 55.465 55.465 54.244 1.221 RESID 45 (A): CB 18.587 18.587 18.215 0.372 RESID 46 (W): N 119.686 119.686 120.700 -1.014 RESID 46 (W): HA 2.849 2.849 4.271 -1.422 RESID 46 (W): CA 60.783 60.783 59.171 1.612 RESID 46 (W): CB 26.470 26.470 28.396 -1.926 RESID 47 (F): N 121.090 121.090 114.770 6.320 RESID 47 (F): HA 2.939 2.939 4.314 -1.375 RESID 47 (F): CA 59.116 59.116 58.823 0.293 RESID 47 (F): CB 38.212 38.212 39.184 -0.972 RESID 48 (G): N 109.386 109.386 107.959 1.427 RESID 48 (G): CA 47.209 47.209 46.805 0.404 RESID 49 (S): N 118.098 118.098 115.558 2.540 RESID 49 (S): CA 62.016 62.016 60.289 1.726 RESID 49 (S): CB 63.411 63.411 63.105 0.306 RESID 50 (T): N 110.801 110.801 113.089 -2.288 RESID 50 (T): HA 3.851 3.851 4.483 -0.632 RESID 50 (T): CA 63.914 63.914 61.750 2.164 RESID 50 (T): CB 69.676 69.676 68.642 1.034 RESID 51 (S): N 115.249 115.249 116.282 -1.033 RESID 51 (S): HA 3.990 3.990 4.461 -0.471 RESID 51 (S): CA 59.360 59.360 59.875 -0.515 RESID 51 (S): CB 63.142 63.142 63.933 -0.791 RESID 52 (F): N 118.004 118.004 117.694 0.310 RESID 52 (F): HA 4.861 4.861 4.749 0.112 RESID 52 (F): CA 57.045 57.045 56.844 0.201 RESID 52 (F): CB 42.165 42.165 41.851 0.314 RESID 53 (E): N 119.224 119.224 118.353 0.871 RESID 53 (E): HA 4.415 4.415 4.401 0.014 RESID 53 (E): CA 57.653 57.653 57.008 0.645 RESID 53 (E): CB 31.679 31.679 30.469 1.210 RESID 54 (T): N 105.230 105.230 111.154 -5.924 RESID 54 (T): HA 4.529 4.529 4.623 -0.094 RESID 54 (T): CA 58.360 58.360 59.571 -1.211 RESID 54 (T): CB 73.366 73.366 72.490 0.876 RESID 55 (K): N 122.509 122.509 122.300 0.209 RESID 55 (K): HA 2.752 2.752 4.053 -1.301 RESID 55 (K): CA 58.567 58.567 58.830 -0.263 RESID 55 (K): CB 32.829 32.829 32.075 0.754 RESID 56 (E): N 117.867 117.867 119.275 -1.408 RESID 56 (E): HA 3.785 3.785 4.006 -0.221 RESID 56 (E): CA 60.334 60.334 59.413 0.921 RESID 56 (E): CB 28.185 28.185 29.255 -1.070 RESID 57 (Q): N 119.487 119.487 117.667 1.820 RESID 57 (Q): HA 3.788 3.788 3.914 -0.126 RESID 57 (Q): CA 58.056 58.056 57.506 0.550 RESID 57 (Q): CB 28.577 28.577 28.507 0.070 RESID 58 (M): N 118.284 118.284 120.792 -2.508 RESID 58 (M): HA 2.029 2.029 4.108 -2.079 RESID 58 (M): CA 58.862 58.862 59.016 -0.154 RESID 58 (M): CB 30.814 30.814 32.652 -1.838 RESID 59 (Q): N 116.663 116.663 119.050 -2.387 RESID 59 (Q): HA 3.578 3.578 4.100 -0.522 RESID 59 (Q): CA 59.361 59.361 58.690 0.672 RESID 59 (Q): CB 28.975 28.975 28.644 0.331 RESID 60 (A): N 119.084 119.084 121.189 -2.105 RESID 60 (A): HA 4.028 4.028 4.228 -0.200 RESID 60 (A): CA 54.245 54.245 54.041 0.204 RESID 60 (A): CB 18.161 18.161 18.473 -0.312 RESID 61 (K): N 115.215 115.215 116.192 -0.977 RESID 61 (K): HA 4.517 4.517 4.608 -0.091 RESID 61 (K): CA 54.188 54.188 55.331 -1.143 RESID 61 (K): CB 33.239 33.239 32.802 0.437 RESID 62 (K): N 122.199 122.199 121.578 0.621 RESID 62 (K): HA 3.582 3.582 3.957 -0.375 RESID 62 (K): CA 61.271 61.271 60.157 1.114 RESID 62 (K): CB 33.052 33.052 31.803 1.249 RESID 63 (Q): N 117.101 117.101 115.953 1.148 RESID 63 (Q): HA 3.767 3.767 4.176 -0.409 RESID 63 (Q): CA 58.948 58.948 57.408 1.540 RESID 63 (Q): CB 27.823 27.823 28.064 -0.241 RESID 64 (E): N 119.459 119.459 117.033 2.426 RESID 64 (E): HA 4.035 4.035 4.220 -0.185 RESID 64 (E): CA 59.672 59.672 57.831 1.841 RESID 64 (E): CB 29.755 29.755 29.939 -0.184 RESID 65 (M): N 118.493 118.493 115.103 3.390 RESID 65 (M): HA 4.077 4.077 4.432 -0.355 RESID 65 (M): CA 59.488 59.488 57.919 1.569 RESID 65 (M): CB 34.335 34.335 33.396 0.939 RESID 66 (M): N 117.848 117.848 118.686 -0.838 RESID 66 (M): HA 4.127 4.127 4.161 -0.034 RESID 66 (M): CA 59.790 59.790 57.727 2.063 RESID 66 (M): CB 31.196 31.196 32.233 -1.037 RESID 67 (D): N 118.987 118.987 118.755 0.232 RESID 67 (D): HA 4.283 4.283 4.409 -0.126 RESID 67 (D): CA 57.892 57.892 56.197 1.695 RESID 67 (D): CB 39.885 39.885 40.832 -0.947 RESID 68 (Y): N 119.790 119.790 112.928 6.862 RESID 68 (Y): HA 4.118 4.118 4.819 -0.701 RESID 68 (Y): CA 61.588 61.588 56.267 5.321 RESID 68 (Y): CB 37.806 37.806 38.438 -0.631 RESID 69 (Y): N 118.552 118.552 120.855 -2.303 RESID 69 (Y): HA 4.057 4.057 3.813 0.244 RESID 69 (Y): CA 62.536 62.536 59.993 2.543 RESID 69 (Y): CB 37.582 37.582 37.887 -0.305 RESID 70 (M): N 117.939 117.939 117.247 0.692 RESID 70 (M): HA 4.489 4.489 4.062 0.426 RESID 70 (M): CA 58.947 58.947 59.005 -0.058 RESID 70 (M): CB 31.380 31.380 32.177 -0.797 RESID 71 (D): N 120.118 120.118 115.412 4.706 RESID 71 (D): HA 4.390 4.390 4.687 -0.297 RESID 71 (D): CA 57.730 57.730 54.929 2.801 RESID 71 (D): CB 40.050 40.050 40.836 -0.786 RESID 72 (R): N 118.091 118.091 118.986 -0.895 RESID 72 (R): HA 4.107 4.107 4.410 -0.302 RESID 72 (R): CA 58.260 58.260 57.546 0.714 RESID 72 (R): CB 31.091 31.091 31.138 -0.047 RESID 73 (Y): N 121.878 121.878 116.823 5.055 RESID 73 (Y): HA 4.178 4.178 4.741 -0.563 RESID 73 (Y): CA 61.440 61.440 55.011 6.429 RESID 73 (Y): CB 38.677 38.677 36.668 2.009 RESID 74 (K): N 119.791 119.791 122.432 -2.641 RESID 74 (K): HA 3.564 3.564 3.685 -0.121 RESID 74 (K): CA 60.621 60.621 60.033 0.588 RESID 74 (K): CB 32.225 32.225 31.938 0.287 RESID 75 (E): N 116.140 116.140 117.905 -1.765 RESID 75 (E): HA 4.004 4.004 4.052 -0.048 RESID 75 (E): CA 59.293 59.293 58.928 0.365 RESID 75 (E): CB 29.627 29.627 28.727 0.900 RESID 76 (M): N 119.200 119.200 118.666 0.534 RESID 76 (M): HA 4.250 4.250 4.221 0.029 RESID 76 (M): CA 60.058 60.058 58.518 1.540 RESID 76 (M): CB 32.751 32.751 32.569 0.182 RESID 77 (L): N 125.191 125.191 120.363 4.828 RESID 77 (L): HA 3.703 3.703 3.937 -0.234 RESID 77 (L): CA 58.589 58.589 57.589 1.000 RESID 77 (L): CB 41.650 41.650 41.885 -0.235 RESID 78 (D): N 119.843 119.843 119.731 0.112 RESID 78 (D): HA 4.177 4.177 4.278 -0.101 RESID 78 (D): CA 58.584 58.584 57.773 0.811 RESID 78 (D): CB 42.352 42.352 41.135 1.217 RESID 79 (A): N 117.168 117.168 120.722 -3.554 RESID 79 (A): HA 4.077 4.077 4.159 -0.082 RESID 79 (A): CA 55.317 55.317 54.636 0.681 RESID 79 (A): CB 18.335 18.335 18.619 -0.284 RESID 80 (N): N 115.882 115.882 114.958 0.924 RESID 80 (N): HA 4.416 4.416 4.874 -0.458 RESID 80 (N): CA 57.791 57.791 54.480 3.311 RESID 80 (N): CB 40.251 40.251 39.533 0.718 RESID 81 (M): N 120.945 120.945 121.082 -0.137 RESID 81 (M): HA 4.129 4.129 4.267 -0.138 RESID 81 (M): CA 58.954 58.954 58.781 0.173 RESID 81 (M): CB 31.937 31.937 32.143 -0.206 RESID 82 (E): N 116.578 116.578 117.996 -1.418 RESID 82 (E): HA 3.979 3.979 4.106 -0.127 RESID 82 (E): CA 59.214 59.214 58.706 0.508 RESID 82 (E): CB 29.207 29.207 28.998 0.209 RESID 83 (D): N 119.199 119.199 120.329 -1.130 RESID 83 (D): HA 4.399 4.399 4.589 -0.190 RESID 83 (D): CA 57.554 57.554 57.324 0.230 RESID 83 (D): CB 42.088 42.088 40.738 1.350 RESID 84 (Y): N 117.904 117.904 117.798 0.106 RESID 84 (Y): HA 3.931 3.931 4.503 -0.572 RESID 84 (Y): CA 63.663 63.663 60.981 2.682 RESID 84 (Y): CB 39.134 39.134 38.681 0.453 RESID 85 (I): N 116.362 116.362 117.290 -0.928 RESID 85 (I): HA 3.752 3.752 3.841 -0.089 RESID 85 (I): CA 66.287 66.287 64.232 2.055 RESID 85 (I): CB 38.815 38.815 38.438 0.377 RESID 86 (E): N 117.696 117.696 118.936 -1.240 RESID 86 (E): HA 3.896 3.896 4.140 -0.244 RESID 86 (E): CA 59.290 59.290 58.991 0.299 RESID 86 (E): CB 29.660 29.660 29.338 0.322 RESID 87 (N): N 113.943 113.943 115.856 -1.913 RESID 87 (N): HA 4.933 4.933 4.820 0.113 RESID 87 (N): CA 52.462 52.462 53.545 -1.083 RESID 87 (N): CB 38.847 38.847 38.956 -0.109 RESID 88 (F): N 123.733 123.733 123.101 0.632 RESID 88 (F): HA 4.141 4.141 4.382 -0.241 RESID 88 (F): CA 63.888 63.888 62.852 1.036 RESID 88 (F): CB 41.768 41.768 39.396 2.372 RESID 89 (D): N 117.257 117.257 118.473 -1.216 RESID 89 (D): HA 4.386 4.386 4.189 0.197 RESID 89 (D): CA 57.468 57.468 58.377 -0.909 RESID 89 (D): CB 39.886 39.886 39.953 -0.067 RESID 90 (H): N 121.385 121.385 119.715 1.670 RESID 90 (H): HA 4.294 4.294 4.122 0.172 RESID 90 (H): CA 59.081 59.081 59.314 -0.233 RESID 90 (H): CB 29.949 29.949 29.915 0.034 RESID 91 (Y): N 118.440 118.440 118.271 0.169 RESID 91 (Y): HA 4.192 4.192 4.584 -0.392 RESID 91 (Y): CA 59.618 59.618 60.760 -1.142 RESID 91 (Y): CB 36.860 36.860 38.243 -1.383 RESID 92 (R): N 119.028 119.028 117.481 1.547 RESID 92 (R): HA 4.023 4.023 3.866 0.157 RESID 92 (R): CA 57.308 57.308 56.556 0.752 RESID 92 (R): CB 29.129 29.129 29.378 -0.249 RESID 93 (A): N 120.513 120.513 119.489 1.024 RESID 93 (A): HA 4.211 4.211 4.352 -0.141 RESID 93 (A): CA 53.603 53.603 53.530 0.073 RESID 93 (A): CB 18.864 18.864 18.965 -0.102 RESID 94 (T): N 108.668 108.668 111.361 -2.693 RESID 94 (T): HA 4.249 4.249 4.182 0.067 RESID 94 (T): CA 62.170 62.170 62.670 -0.500 RESID 94 (T): CB 70.164 70.164 69.091 1.073 RESID 95 (Q): N 122.873 122.873 119.133 3.740 RESID 95 (Q): HA 4.288 4.288 4.676 -0.388 RESID 95 (Q): CA 56.073 56.073 54.286 1.787 RESID 95 (Q): CB 28.903 28.903 31.688 -2.784 N HA C CA CB H RESID 3 (N): ----- -0.495 ----- 0.747 -2.953 ----- RESID 4 (E): -1.233 -0.230 ----- -0.688 -0.179 ----- RESID 5 (N): 1.858 -0.165 ----- 2.100 -0.858 ----- RESID 6 (A): 0.765 0.058 ----- 4.389 -0.553 ----- RESID 7 (F): 1.660 -0.850 ----- 6.095 3.165 ----- RESID 8 (Y): -6.929 -0.109 ----- -1.677 0.325 ----- RESID 9 (A): 6.882 -0.125 ----- 1.502 -0.470 ----- RESID 10 (R): -0.269 -0.648 ----- 3.339 0.428 ----- RESID 11 (A): -3.854 -0.009 ----- -0.032 1.041 ----- RESID 12 (T): 1.874 -0.297 ----- 1.329 -0.183 ----- RESID 13 (E): 0.103 -0.469 ----- 1.182 0.061 ----- RESID 14 (L): -1.023 -0.560 ----- 0.420 0.692 ----- RESID 15 (I): 1.766 -0.142 ----- 1.212 1.032 ----- RESID 16 (K): -0.756 -0.269 ----- 1.441 0.318 ----- RESID 17 (L): 1.652 -0.238 ----- 0.307 -0.809 ----- RESID 18 (A): 0.751 -0.545 ----- -0.153 -0.915 ----- RESID 19 (N): -1.072 0.055 ----- -0.131 -0.319 ----- RESID 20 (Q): 4.419 -0.289 ----- 0.915 -0.392 ----- RESID 21 (Q): 4.064 -0.435 ----- 0.669 -1.412 ----- RESID 22 (N): -3.930 0.032 ----- -0.870 1.151 ----- RESID 23 (Q): 1.125 -0.098 ----- 0.015 -0.436 ----- RESID 24 (N): -1.828 -0.057 ----- 0.175 0.294 ----- RESID 25 (T): -5.610 0.249 ----- -2.607 0.304 ----- RESID 26 (E): 1.991 -0.051 ----- 0.315 0.089 ----- RESID 27 (I): -2.318 0.155 ----- -0.922 0.465 ----- RESID 28 (Q): -0.019 0.041 ----- -0.143 0.191 ----- RESID 29 (T): 2.544 -0.005 ----- -0.355 0.242 ----- RESID 30 (G): -0.002 ----- ----- 0.331 ----- ----- RESID 31 (E): -0.544 0.041 ----- 1.375 0.127 ----- RESID 32 (V): 3.464 -0.415 ----- 0.690 -0.694 ----- RESID 33 (S): -1.158 -0.199 ----- 1.276 0.566 ----- RESID 34 (A): -1.914 -0.005 ----- 1.490 -0.634 ----- RESID 35 (S): -5.008 -0.844 ----- -0.205 -0.617 ----- RESID 36 (F): 4.846 0.146 ----- -4.086 -1.388 ----- RESID 37 (M): 0.904 -0.311 ----- 0.155 0.871 ----- RESID 38 (W): -0.560 -0.212 ----- 1.190 0.223 ----- RESID 39 (A): -2.630 -0.035 ----- 0.331 2.554 ----- RESID 40 (L): -3.122 -1.131 ----- -0.022 -0.695 ----- RESID 41 (A): -1.723 -0.190 ----- -0.049 -0.836 ----- RESID 42 (R): 2.891 -0.706 ----- 2.227 -0.702 ----- RESID 43 (Y): 0.912 -0.352 ----- 2.013 0.788 ----- RESID 44 (N): -0.767 -0.155 ----- 0.330 -0.315 ----- RESID 45 (A): 2.565 -0.439 ----- 1.221 0.372 ----- RESID 46 (W): -1.014 -1.422 ----- 1.612 -1.926 ----- RESID 47 (F): 6.320 -1.375 ----- 0.293 -0.972 ----- RESID 48 (G): 1.427 ----- ----- 0.404 ----- ----- RESID 49 (S): 2.540 ----- ----- 1.726 0.306 ----- RESID 50 (T): -2.288 -0.632 ----- 2.164 1.034 ----- RESID 51 (S): -1.033 -0.471 ----- -0.515 -0.791 ----- RESID 52 (F): 0.310 0.112 ----- 0.201 0.314 ----- RESID 53 (E): 0.871 0.014 ----- 0.645 1.210 ----- RESID 54 (T): -5.924 -0.094 ----- -1.211 0.876 ----- RESID 55 (K): 0.209 -1.301 ----- -0.263 0.754 ----- RESID 56 (E): -1.408 -0.221 ----- 0.921 -1.070 ----- RESID 57 (Q): 1.820 -0.126 ----- 0.550 0.070 ----- RESID 58 (M): -2.508 -2.079 ----- -0.154 -1.838 ----- RESID 59 (Q): -2.387 -0.522 ----- 0.672 0.331 ----- RESID 60 (A): -2.105 -0.200 ----- 0.204 -0.312 ----- RESID 61 (K): -0.977 -0.091 ----- -1.143 0.437 ----- RESID 62 (K): 0.621 -0.375 ----- 1.114 1.249 ----- RESID 63 (Q): 1.148 -0.409 ----- 1.540 -0.241 ----- RESID 64 (E): 2.426 -0.185 ----- 1.841 -0.184 ----- RESID 65 (M): 3.390 -0.355 ----- 1.569 0.939 ----- RESID 66 (M): -0.838 -0.034 ----- 2.063 -1.037 ----- RESID 67 (D): 0.232 -0.126 ----- 1.695 -0.947 ----- RESID 68 (Y): 6.862 -0.701 ----- 5.321 -0.631 ----- RESID 69 (Y): -2.303 0.244 ----- 2.543 -0.305 ----- RESID 70 (M): 0.692 0.426 ----- -0.058 -0.797 ----- RESID 71 (D): 4.706 -0.297 ----- 2.801 -0.786 ----- RESID 72 (R): -0.895 -0.302 ----- 0.714 -0.047 ----- RESID 73 (Y): 5.055 -0.563 ----- 6.429 2.009 ----- RESID 74 (K): -2.641 -0.121 ----- 0.588 0.287 ----- RESID 75 (E): -1.765 -0.048 ----- 0.365 0.900 ----- RESID 76 (M): 0.534 0.029 ----- 1.540 0.182 ----- RESID 77 (L): 4.828 -0.234 ----- 1.000 -0.235 ----- RESID 78 (D): 0.112 -0.101 ----- 0.811 1.217 ----- RESID 79 (A): -3.554 -0.082 ----- 0.681 -0.284 ----- RESID 80 (N): 0.924 -0.458 ----- 3.311 0.718 ----- RESID 81 (M): -0.137 -0.138 ----- 0.173 -0.206 ----- RESID 82 (E): -1.418 -0.127 ----- 0.508 0.209 ----- RESID 83 (D): -1.130 -0.190 ----- 0.230 1.350 ----- RESID 84 (Y): 0.106 -0.572 ----- 2.682 0.453 ----- RESID 85 (I): -0.928 -0.089 ----- 2.055 0.377 ----- RESID 86 (E): -1.240 -0.244 ----- 0.299 0.322 ----- RESID 87 (N): -1.913 0.113 ----- -1.083 -0.109 ----- RESID 88 (F): 0.632 -0.241 ----- 1.036 2.372 ----- RESID 89 (D): -1.216 0.197 ----- -0.909 -0.067 ----- RESID 90 (H): 1.670 0.172 ----- -0.233 0.034 ----- RESID 91 (Y): 0.169 -0.392 ----- -1.142 -1.383 ----- RESID 92 (R): 1.547 0.157 ----- 0.752 -0.249 ----- RESID 93 (A): 1.024 -0.141 ----- 0.073 -0.102 ----- RESID 94 (T): -2.693 0.067 ----- -0.500 1.073 ----- RESID 95 (Q): 3.740 -0.388 ----- 1.787 -2.784 ----- DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 92 Average Difference: -0.134 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 93 Average Difference: 0.270 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.736 ppm Count: 94 Average Difference: -0.797 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 92 Average Difference: -0.007 +/- 0.994 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 (N): HA 4.590 4.590 5.055 -0.465 RESID 2 (N): CA 53.554 53.554 52.364 1.190 RESID 2 (N): CB 38.650 38.650 40.162 -1.512 RESID 3 (N): HA 4.526 4.526 5.126 -0.600 RESID 3 (N): CA 53.720 53.720 53.114 0.606 RESID 3 (N): CB 38.473 38.473 40.041 -1.569 RESID 4 (E): N 121.638 121.638 123.690 -2.052 RESID 4 (E): HA 4.086 4.086 4.259 -0.173 RESID 4 (E): CA 57.656 57.656 58.594 -0.939 RESID 4 (E): CB 29.649 29.649 30.047 -0.398 RESID 5 (N): N 118.543 118.543 116.562 1.981 RESID 5 (N): HA 4.531 4.531 4.667 -0.136 RESID 5 (N): CA 55.114 55.114 53.135 1.979 RESID 5 (N): CB 38.417 38.417 39.251 -0.834 RESID 6 (A): N 123.531 123.531 122.338 1.193 RESID 6 (A): HA 4.057 4.057 3.693 0.364 RESID 6 (A): CA 55.266 55.266 51.350 3.916 RESID 6 (A): CB 18.099 18.099 18.701 -0.602 RESID 7 (F): N 119.588 119.588 119.236 0.352 RESID 7 (F): HA 3.777 3.777 4.547 -0.770 RESID 7 (F): CA 61.179 61.179 54.752 6.427 RESID 7 (F): CB 38.947 38.947 35.707 3.240 RESID 8 (Y): N 116.300 116.300 123.302 -7.002 RESID 8 (Y): HA 4.007 4.007 4.138 -0.131 RESID 8 (Y): CA 61.117 61.117 62.716 -1.599 RESID 8 (Y): CB 37.370 37.370 37.060 0.310 RESID 9 (A): N 124.516 124.516 118.375 6.141 RESID 9 (A): HA 4.074 4.074 4.249 -0.175 RESID 9 (A): CA 55.415 55.415 53.890 1.525 RESID 9 (A): CB 17.797 17.797 18.260 -0.463 RESID 10 (R): N 118.255 118.255 118.323 -0.068 RESID 10 (R): HA 3.857 3.857 4.306 -0.449 RESID 10 (R): CA 60.070 60.070 57.212 2.858 RESID 10 (R): CB 31.179 31.179 30.618 0.561 RESID 11 (A): N 119.258 119.258 121.938 -2.680 RESID 11 (A): HA 4.079 4.079 4.135 -0.056 RESID 11 (A): CA 55.152 55.152 54.751 0.401 RESID 11 (A): CB 19.072 19.072 17.945 1.127 RESID 12 (T): N 114.669 114.669 113.154 1.515 RESID 12 (T): HA 3.761 3.761 4.027 -0.266 RESID 12 (T): CA 67.028 67.028 65.936 1.092 RESID 12 (T): CB 68.661 68.661 68.709 -0.048 RESID 13 (E): N 120.838 120.838 120.554 0.284 RESID 13 (E): HA 3.782 3.782 4.183 -0.401 RESID 13 (E): CA 59.781 59.781 58.597 1.184 RESID 13 (E): CB 29.713 29.713 29.500 0.213 RESID 14 (L): N 119.831 119.831 120.381 -0.550 RESID 14 (L): HA 3.616 3.616 4.177 -0.561 RESID 14 (L): CA 58.363 58.363 57.819 0.544 RESID 14 (L): CB 42.109 42.109 41.441 0.668 RESID 15 (I): N 119.150 119.150 117.763 1.387 RESID 15 (I): HA 3.376 3.376 3.559 -0.183 RESID 15 (I): CA 66.274 66.274 64.485 1.789 RESID 15 (I): CB 38.343 38.343 37.392 0.951 RESID 16 (K): N 118.734 118.734 119.404 -0.670 RESID 16 (K): HA 3.808 3.808 4.017 -0.209 RESID 16 (K): CA 59.950 59.950 58.343 1.607 RESID 16 (K): CB 32.109 32.109 31.494 0.615 RESID 17 (L): N 121.376 121.376 120.126 1.250 RESID 17 (L): HA 4.017 4.017 4.142 -0.125 RESID 17 (L): CA 57.733 57.733 57.665 0.068 RESID 17 (L): CB 40.385 40.385 41.109 -0.724 RESID 18 (A): N 123.298 123.298 120.875 2.423 RESID 18 (A): HA 3.547 3.547 4.061 -0.514 RESID 18 (A): CA 55.031 55.031 54.677 0.354 RESID 18 (A): CB 17.716 17.716 18.459 -0.743 RESID 19 (N): N 114.581 114.581 117.367 -2.786 RESID 19 (N): HA 4.504 4.504 4.353 0.151 RESID 19 (N): CA 55.633 55.633 56.386 -0.753 RESID 19 (N): CB 37.683 37.683 38.400 -0.717 RESID 20 (Q): N 122.054 122.054 118.150 3.904 RESID 20 (Q): HA 3.959 3.959 4.294 -0.335 RESID 20 (Q): CA 58.913 58.913 58.245 0.667 RESID 20 (Q): CB 28.293 28.293 28.474 -0.181 RESID 21 (Q): N 120.962 120.962 118.081 2.881 RESID 21 (Q): HA 3.863 3.863 4.189 -0.326 RESID 21 (Q): CA 58.371 58.371 58.194 0.177 RESID 21 (Q): CB 27.603 27.603 28.928 -1.325 RESID 22 (N): N 114.486 114.486 117.318 -2.832 RESID 22 (N): HA 4.550 4.550 4.582 -0.032 RESID 22 (N): CA 53.545 53.545 53.752 -0.207 RESID 22 (N): CB 39.752 39.752 38.526 1.226 RESID 23 (Q): N 117.002 117.002 116.811 0.191 RESID 23 (Q): HA 4.121 4.121 4.230 -0.109 RESID 23 (Q): CA 56.336 56.336 56.339 -0.003 RESID 23 (Q): CB 28.367 28.367 28.869 -0.502 RESID 24 (N): N 117.868 117.868 117.760 0.108 RESID 24 (N): HA 4.554 4.554 4.735 -0.181 RESID 24 (N): CA 53.550 53.550 54.107 -0.557 RESID 24 (N): CB 38.856 38.856 39.396 -0.540 RESID 25 (T): N 115.612 115.612 113.711 1.901 RESID 25 (T): HA 4.193 4.193 4.443 -0.250 RESID 25 (T): CA 63.026 63.026 62.209 0.817 RESID 25 (T): CB 69.388 69.388 69.555 -0.167 RESID 26 (E): N 119.600 119.600 120.724 -1.124 RESID 26 (E): HA 4.213 4.213 4.331 -0.118 RESID 26 (E): CA 56.803 56.803 57.346 -0.543 RESID 26 (E): CB 29.566 29.566 29.247 0.319 RESID 27 (I): N 118.383 118.383 120.058 -1.675 RESID 27 (I): HA 4.320 4.320 4.363 -0.043 RESID 27 (I): CA 59.638 59.638 58.895 0.743 RESID 27 (I): CB 39.531 39.531 40.636 -1.105 RESID 28 (Q): N 122.321 122.321 121.923 0.398 RESID 28 (Q): HA 4.593 4.593 4.422 0.171 RESID 28 (Q): CA 54.684 54.684 55.881 -1.197 RESID 28 (Q): CB 30.183 30.183 29.244 0.939 RESID 29 (T): N 119.517 119.517 118.153 1.364 RESID 29 (T): HA 3.916 3.916 4.014 -0.098 RESID 29 (T): CA 65.895 65.895 66.040 -0.145 RESID 29 (T): CB 68.708 68.708 68.629 0.079 RESID 30 (G): N 109.285 109.285 108.541 0.744 RESID 30 (G): CA 47.126 47.126 46.522 0.604 RESID 31 (E): N 120.940 120.940 121.519 -0.579 RESID 31 (E): HA 4.259 4.259 4.219 0.040 RESID 31 (E): CA 59.424 59.424 58.686 0.738 RESID 31 (E): CB 29.410 29.410 29.066 0.344 RESID 32 (V): N 122.718 122.718 119.723 2.995 RESID 32 (V): HA 3.568 3.568 3.805 -0.237 RESID 32 (V): CA 66.122 66.122 66.342 -0.220 RESID 32 (V): CB 31.157 31.157 31.535 -0.378 RESID 33 (S): N 114.886 114.886 116.194 -1.308 RESID 33 (S): HA 4.112 4.112 4.173 -0.061 RESID 33 (S): CA 62.119 62.119 61.828 0.291 RESID 33 (S): CB 63.293 63.293 62.864 0.429 RESID 34 (A): N 121.240 121.240 124.101 -2.861 RESID 34 (A): HA 4.505 4.505 4.222 0.283 RESID 34 (A): CA 55.790 55.790 54.868 0.922 RESID 34 (A): CB 18.845 18.845 18.213 0.632 RESID 35 (S): N 111.131 111.131 116.240 -5.109 RESID 35 (S): HA 3.420 3.420 4.309 -0.889 RESID 35 (S): CA 61.316 61.316 62.440 -1.124 RESID 35 (S): CB 62.547 62.547 63.085 -0.538 RESID 36 (F): N 127.676 127.676 123.164 4.512 RESID 36 (F): HA 4.490 4.490 4.179 0.311 RESID 36 (F): CA 57.592 57.592 61.615 -4.023 RESID 36 (F): CB 38.111 38.111 39.337 -1.226 RESID 37 (M): N 119.851 119.851 119.870 -0.019 RESID 37 (M): HA 3.859 3.859 4.104 -0.245 RESID 37 (M): CA 59.444 59.444 59.455 -0.011 RESID 37 (M): CB 33.517 33.517 32.825 0.692 RESID 38 (W): N 121.153 121.153 121.177 -0.024 RESID 38 (W): HA 3.981 3.981 4.242 -0.261 RESID 38 (W): CA 62.129 62.129 60.353 1.776 RESID 38 (W): CB 29.930 29.930 29.810 0.120 RESID 39 (A): N 119.518 119.518 122.517 -2.999 RESID 39 (A): HA 3.880 3.880 3.814 0.066 RESID 39 (A): CA 55.231 55.231 54.868 0.363 RESID 39 (A): CB 20.477 20.477 17.803 2.674 RESID 40 (L): N 116.794 116.794 119.835 -3.041 RESID 40 (L): HA 2.741 2.741 3.861 -1.120 RESID 40 (L): CA 56.979 56.979 57.062 -0.083 RESID 40 (L): CB 40.563 40.563 41.269 -0.706 RESID 41 (A): N 120.249 120.249 121.813 -1.564 RESID 41 (A): HA 3.663 3.663 3.837 -0.174 RESID 41 (A): CA 54.943 54.943 55.116 -0.173 RESID 41 (A): CB 17.512 17.512 17.989 -0.477 RESID 42 (R): N 118.787 118.787 117.487 1.300 RESID 42 (R): HA 3.315 3.315 3.863 -0.548 RESID 42 (R): CA 60.027 60.027 58.710 1.317 RESID 42 (R): CB 29.084 29.084 30.122 -1.038 RESID 43 (Y): N 122.429 122.429 119.497 2.932 RESID 43 (Y): HA 3.956 3.956 4.137 -0.181 RESID 43 (Y): CA 63.225 63.225 60.963 2.262 RESID 43 (Y): CB 39.819 39.819 38.555 1.264 RESID 44 (N): N 116.736 116.736 117.110 -0.374 RESID 44 (N): HA 4.170 4.170 4.608 -0.438 RESID 44 (N): CA 56.267 56.267 55.077 1.190 RESID 44 (N): CB 37.894 37.894 38.759 -0.865 RESID 45 (A): N 124.950 124.950 121.443 3.507 RESID 45 (A): HA 3.862 3.862 4.301 -0.439 RESID 45 (A): CA 55.465 55.465 54.428 1.037 RESID 45 (A): CB 18.587 18.587 18.180 0.407 RESID 46 (W): N 119.686 119.686 121.086 -1.400 RESID 46 (W): HA 2.849 2.849 4.173 -1.324 RESID 46 (W): CA 60.783 60.783 60.722 0.061 RESID 46 (W): CB 26.470 26.470 29.103 -2.633 RESID 47 (F): N 121.090 121.090 117.088 4.002 RESID 47 (F): HA 2.939 2.939 4.251 -1.312 RESID 47 (F): CA 59.116 59.116 60.203 -1.087 RESID 47 (F): CB 38.212 38.212 38.694 -0.482 RESID 48 (G): N 109.386 109.386 107.648 1.738 RESID 48 (G): CA 47.209 47.209 47.109 0.100 RESID 49 (S): N 118.098 118.098 116.099 1.999 RESID 49 (S): CA 62.016 62.016 60.846 1.171 RESID 49 (S): CB 63.411 63.411 62.724 0.687 RESID 50 (T): N 110.801 110.801 114.208 -3.407 RESID 50 (T): HA 3.851 3.851 4.396 -0.545 RESID 50 (T): CA 63.914 63.914 60.794 3.120 RESID 50 (T): CB 69.676 69.676 68.759 0.917 RESID 51 (S): N 115.249 115.249 117.885 -2.636 RESID 51 (S): HA 3.990 3.990 4.381 -0.391 RESID 51 (S): CA 59.360 59.360 60.466 -1.106 RESID 51 (S): CB 63.142 63.142 64.057 -0.915 RESID 52 (F): N 118.004 118.004 116.650 1.354 RESID 52 (F): HA 4.861 4.861 4.691 0.170 RESID 52 (F): CA 57.045 57.045 57.131 -0.086 RESID 52 (F): CB 42.165 42.165 41.997 0.168 RESID 53 (E): N 119.224 119.224 118.331 0.893 RESID 53 (E): HA 4.415 4.415 4.388 0.027 RESID 53 (E): CA 57.653 57.653 56.866 0.787 RESID 53 (E): CB 31.679 31.679 30.438 1.241 RESID 54 (T): N 105.230 105.230 111.087 -5.857 RESID 54 (T): HA 4.529 4.529 4.602 -0.073 RESID 54 (T): CA 58.360 58.360 59.537 -1.177 RESID 54 (T): CB 73.366 73.366 72.527 0.839 RESID 55 (K): N 122.509 122.509 121.757 0.752 RESID 55 (K): HA 2.752 2.752 4.035 -1.283 RESID 55 (K): CA 58.567 58.567 58.991 -0.424 RESID 55 (K): CB 32.829 32.829 32.046 0.783 RESID 56 (E): N 117.867 117.867 118.518 -0.651 RESID 56 (E): HA 3.785 3.785 4.046 -0.261 RESID 56 (E): CA 60.334 60.334 59.211 1.123 RESID 56 (E): CB 28.185 28.185 29.183 -0.998 RESID 57 (Q): N 119.487 119.487 117.073 2.414 RESID 57 (Q): HA 3.788 3.788 3.947 -0.159 RESID 57 (Q): CA 58.056 58.056 56.935 1.121 RESID 57 (Q): CB 28.577 28.577 28.837 -0.260 RESID 58 (M): N 118.284 118.284 120.718 -2.434 RESID 58 (M): HA 2.029 2.029 4.255 -2.226 RESID 58 (M): CA 58.862 58.862 58.719 0.143 RESID 58 (M): CB 30.814 30.814 32.852 -2.038 RESID 59 (Q): N 116.663 116.663 119.686 -3.023 RESID 59 (Q): HA 3.578 3.578 4.035 -0.457 RESID 59 (Q): CA 59.361 59.361 58.954 0.407 RESID 59 (Q): CB 28.975 28.975 28.637 0.338 RESID 60 (A): N 119.084 119.084 120.251 -1.167 RESID 60 (A): HA 4.028 4.028 4.151 -0.123 RESID 60 (A): CA 54.245 54.245 54.496 -0.251 RESID 60 (A): CB 18.161 18.161 18.299 -0.138 RESID 61 (K): N 115.215 115.215 116.947 -1.732 RESID 61 (K): HA 4.517 4.517 4.595 -0.078 RESID 61 (K): CA 54.188 54.188 55.704 -1.516 RESID 61 (K): CB 33.239 33.239 31.903 1.336 RESID 62 (K): N 122.199 122.199 119.435 2.764 RESID 62 (K): HA 3.582 3.582 3.955 -0.373 RESID 62 (K): CA 61.271 61.271 59.665 1.606 RESID 62 (K): CB 33.052 33.052 31.540 1.512 RESID 63 (Q): N 117.101 117.101 117.941 -0.840 RESID 63 (Q): HA 3.767 3.767 4.210 -0.443 RESID 63 (Q): CA 58.948 58.948 57.520 1.429 RESID 63 (Q): CB 27.823 27.823 28.445 -0.622 RESID 64 (E): N 119.459 119.459 119.414 0.045 RESID 64 (E): HA 4.035 4.035 4.095 -0.060 RESID 64 (E): CA 59.672 59.672 58.935 0.737 RESID 64 (E): CB 29.755 29.755 29.706 0.049 RESID 65 (M): N 118.493 118.493 115.348 3.145 RESID 65 (M): HA 4.077 4.077 4.351 -0.274 RESID 65 (M): CA 59.488 59.488 58.096 1.392 RESID 65 (M): CB 34.335 34.335 33.041 1.294 RESID 66 (M): N 117.848 117.848 117.327 0.521 RESID 66 (M): HA 4.127 4.127 3.949 0.178 RESID 66 (M): CA 59.790 59.790 57.736 2.054 RESID 66 (M): CB 31.196 31.196 32.226 -1.030 RESID 67 (D): N 118.987 118.987 119.388 -0.401 RESID 67 (D): HA 4.283 4.283 4.396 -0.113 RESID 67 (D): CA 57.892 57.892 57.030 0.862 RESID 67 (D): CB 39.885 39.885 41.056 -1.171 RESID 68 (Y): N 119.790 119.790 114.416 5.374 RESID 68 (Y): HA 4.118 4.118 4.764 -0.646 RESID 68 (Y): CA 61.588 61.588 57.042 4.545 RESID 68 (Y): CB 37.806 37.806 38.663 -0.857 RESID 69 (Y): N 118.552 118.552 118.834 -0.282 RESID 69 (Y): HA 4.057 4.057 3.831 0.226 RESID 69 (Y): CA 62.536 62.536 59.309 3.227 RESID 69 (Y): CB 37.582 37.582 38.020 -0.438 RESID 70 (M): N 117.939 117.939 117.555 0.384 RESID 70 (M): HA 4.489 4.489 4.122 0.367 RESID 70 (M): CA 58.947 58.947 58.582 0.365 RESID 70 (M): CB 31.380 31.380 32.267 -0.886 RESID 71 (D): N 120.118 120.118 115.377 4.741 RESID 71 (D): HA 4.390 4.390 4.775 -0.385 RESID 71 (D): CA 57.730 57.730 54.140 3.590 RESID 71 (D): CB 40.050 40.050 40.726 -0.676 RESID 72 (R): N 118.091 118.091 118.556 -0.465 RESID 72 (R): HA 4.107 4.107 4.476 -0.369 RESID 72 (R): CA 58.260 58.260 57.084 1.176 RESID 72 (R): CB 31.091 31.091 31.260 -0.169 RESID 73 (Y): N 121.878 121.878 117.255 4.623 RESID 73 (Y): HA 4.178 4.178 4.773 -0.595 RESID 73 (Y): CA 61.440 61.440 55.010 6.430 RESID 73 (Y): CB 38.677 38.677 38.007 0.670 RESID 74 (K): N 119.791 119.791 122.488 -2.697 RESID 74 (K): HA 3.564 3.564 3.614 -0.050 RESID 74 (K): CA 60.621 60.621 60.428 0.193 RESID 74 (K): CB 32.225 32.225 32.202 0.023 RESID 75 (E): N 116.140 116.140 117.340 -1.200 RESID 75 (E): HA 4.004 4.004 4.089 -0.085 RESID 75 (E): CA 59.293 59.293 58.838 0.455 RESID 75 (E): CB 29.627 29.627 28.720 0.907 RESID 76 (M): N 119.200 119.200 117.543 1.657 RESID 76 (M): HA 4.250 4.250 4.351 -0.101 RESID 76 (M): CA 60.058 60.058 57.733 2.325 RESID 76 (M): CB 32.751 32.751 32.640 0.111 RESID 77 (L): N 125.191 125.191 121.080 4.111 RESID 77 (L): HA 3.703 3.703 3.994 -0.291 RESID 77 (L): CA 58.589 58.589 57.716 0.873 RESID 77 (L): CB 41.650 41.650 41.587 0.063 RESID 78 (D): N 119.843 119.843 118.653 1.190 RESID 78 (D): HA 4.177 4.177 4.232 -0.055 RESID 78 (D): CA 58.584 58.584 57.178 1.406 RESID 78 (D): CB 42.352 42.352 41.229 1.123 RESID 79 (A): N 117.168 117.168 119.792 -2.624 RESID 79 (A): HA 4.077 4.077 4.221 -0.144 RESID 79 (A): CA 55.317 55.317 53.516 1.801 RESID 79 (A): CB 18.335 18.335 19.178 -0.843 RESID 80 (N): N 115.882 115.882 115.337 0.545 RESID 80 (N): HA 4.416 4.416 4.890 -0.474 RESID 80 (N): CA 57.791 57.791 53.962 3.829 RESID 80 (N): CB 40.251 40.251 40.033 0.218 RESID 81 (M): N 120.945 120.945 118.651 2.294 RESID 81 (M): HA 4.129 4.129 4.411 -0.282 RESID 81 (M): CA 58.954 58.954 56.906 2.048 RESID 81 (M): CB 31.937 31.937 33.497 -1.560 RESID 82 (E): N 116.578 116.578 115.165 1.413 RESID 82 (E): HA 3.979 3.979 3.782 0.197 RESID 82 (E): CA 59.214 59.214 59.030 0.184 RESID 82 (E): CB 29.207 29.207 27.442 1.765 RESID 83 (D): N 119.199 119.199 119.922 -0.723 RESID 83 (D): HA 4.399 4.399 4.386 0.013 RESID 83 (D): CA 57.554 57.554 57.208 0.346 RESID 83 (D): CB 42.088 42.088 41.039 1.049 RESID 84 (Y): N 117.904 117.904 114.421 3.483 RESID 84 (Y): HA 3.931 3.931 4.807 -0.876 RESID 84 (Y): CA 63.663 63.663 58.240 5.423 RESID 84 (Y): CB 39.134 39.134 37.804 1.330 RESID 85 (I): N 116.362 116.362 120.485 -4.123 RESID 85 (I): HA 3.752 3.752 3.715 0.037 RESID 85 (I): CA 66.287 66.287 63.973 2.314 RESID 85 (I): CB 38.815 38.815 37.837 0.978 RESID 86 (E): N 117.696 117.696 120.099 -2.403 RESID 86 (E): HA 3.896 3.896 4.052 -0.156 RESID 86 (E): CA 59.290 59.290 59.332 -0.042 RESID 86 (E): CB 29.660 29.660 29.169 0.491 RESID 87 (N): N 113.943 113.943 117.681 -3.738 RESID 87 (N): HA 4.933 4.933 4.790 0.143 RESID 87 (N): CA 52.462 52.462 53.929 -1.467 RESID 87 (N): CB 38.847 38.847 38.742 0.105 RESID 88 (F): N 123.733 123.733 122.769 0.964 RESID 88 (F): HA 4.141 4.141 4.420 -0.279 RESID 88 (F): CA 63.888 63.888 62.201 1.687 RESID 88 (F): CB 41.768 41.768 39.339 2.429 RESID 89 (D): N 117.257 117.257 118.477 -1.220 RESID 89 (D): HA 4.386 4.386 4.169 0.217 RESID 89 (D): CA 57.468 57.468 57.903 -0.435 RESID 89 (D): CB 39.886 39.886 40.127 -0.241 RESID 90 (H): N 121.385 121.385 120.018 1.367 RESID 90 (H): HA 4.294 4.294 4.214 0.080 RESID 90 (H): CA 59.081 59.081 59.330 -0.249 RESID 90 (H): CB 29.949 29.949 29.965 -0.016 RESID 91 (Y): N 118.440 118.440 118.595 -0.155 RESID 91 (Y): HA 4.192 4.192 4.428 -0.236 RESID 91 (Y): CA 59.618 59.618 61.188 -1.570 RESID 91 (Y): CB 36.860 36.860 38.062 -1.202 RESID 92 (R): N 119.028 119.028 117.911 1.117 RESID 92 (R): HA 4.023 4.023 4.264 -0.241 RESID 92 (R): CA 57.308 57.308 57.171 0.137 RESID 92 (R): CB 29.129 29.129 29.510 -0.381 RESID 93 (A): N 120.513 120.513 118.154 2.359 RESID 93 (A): HA 4.211 4.211 4.293 -0.082 RESID 93 (A): CA 53.603 53.603 53.212 0.391 RESID 93 (A): CB 18.864 18.864 19.646 -0.782 RESID 94 (T): N 108.668 108.668 110.784 -2.116 RESID 94 (T): HA 4.249 4.249 4.049 0.200 RESID 94 (T): CA 62.170 62.170 63.848 -1.678 RESID 94 (T): CB 70.164 70.164 69.042 1.122 RESID 95 (Q): N 122.873 122.873 121.328 1.545 RESID 95 (Q): HA 4.288 4.288 4.455 -0.167 RESID 95 (Q): CA 56.073 56.073 55.077 0.996 RESID 95 (Q): CB 28.903 28.903 29.305 -0.402 N HA C CA CB H RESID 3 (N): ----- -0.600 ----- 0.606 -1.569 ----- RESID 4 (E): -2.052 -0.173 ----- -0.939 -0.398 ----- RESID 5 (N): 1.981 -0.136 ----- 1.979 -0.834 ----- RESID 6 (A): 1.193 0.364 ----- 3.916 -0.602 ----- RESID 7 (F): 0.352 -0.770 ----- 6.427 3.240 ----- RESID 8 (Y): -7.002 -0.131 ----- -1.599 0.310 ----- RESID 9 (A): 6.141 -0.175 ----- 1.525 -0.463 ----- RESID 10 (R): -0.068 -0.449 ----- 2.858 0.561 ----- RESID 11 (A): -2.680 -0.056 ----- 0.401 1.127 ----- RESID 12 (T): 1.515 -0.266 ----- 1.092 -0.048 ----- RESID 13 (E): 0.284 -0.401 ----- 1.184 0.213 ----- RESID 14 (L): -0.550 -0.561 ----- 0.544 0.668 ----- RESID 15 (I): 1.387 -0.183 ----- 1.789 0.951 ----- RESID 16 (K): -0.670 -0.209 ----- 1.607 0.615 ----- RESID 17 (L): 1.250 -0.125 ----- 0.068 -0.724 ----- RESID 18 (A): 2.423 -0.514 ----- 0.354 -0.743 ----- RESID 19 (N): -2.786 0.151 ----- -0.753 -0.717 ----- RESID 20 (Q): 3.904 -0.335 ----- 0.667 -0.181 ----- RESID 21 (Q): 2.881 -0.326 ----- 0.177 -1.325 ----- RESID 22 (N): -2.832 -0.032 ----- -0.207 1.226 ----- RESID 23 (Q): 0.191 -0.109 ----- -0.003 -0.502 ----- RESID 24 (N): 0.108 -0.181 ----- -0.557 -0.540 ----- RESID 25 (T): 1.901 -0.250 ----- 0.817 -0.167 ----- RESID 26 (E): -1.124 -0.118 ----- -0.543 0.319 ----- RESID 27 (I): -1.675 -0.043 ----- 0.743 -1.105 ----- RESID 28 (Q): 0.398 0.171 ----- -1.197 0.939 ----- RESID 29 (T): 1.364 -0.098 ----- -0.145 0.079 ----- RESID 30 (G): 0.744 ----- ----- 0.604 ----- ----- RESID 31 (E): -0.579 0.040 ----- 0.738 0.344 ----- RESID 32 (V): 2.995 -0.237 ----- -0.220 -0.378 ----- RESID 33 (S): -1.308 -0.061 ----- 0.291 0.429 ----- RESID 34 (A): -2.861 0.283 ----- 0.922 0.632 ----- RESID 35 (S): -5.109 -0.889 ----- -1.124 -0.538 ----- RESID 36 (F): 4.512 0.311 ----- -4.023 -1.226 ----- RESID 37 (M): -0.019 -0.245 ----- -0.011 0.692 ----- RESID 38 (W): -0.024 -0.261 ----- 1.776 0.120 ----- RESID 39 (A): -2.999 0.066 ----- 0.363 2.674 ----- RESID 40 (L): -3.041 -1.120 ----- -0.083 -0.706 ----- RESID 41 (A): -1.564 -0.174 ----- -0.173 -0.477 ----- RESID 42 (R): 1.300 -0.548 ----- 1.317 -1.038 ----- RESID 43 (Y): 2.932 -0.181 ----- 2.262 1.264 ----- RESID 44 (N): -0.374 -0.438 ----- 1.190 -0.865 ----- RESID 45 (A): 3.507 -0.439 ----- 1.037 0.407 ----- RESID 46 (W): -1.400 -1.324 ----- 0.061 -2.633 ----- RESID 47 (F): 4.002 -1.312 ----- -1.087 -0.482 ----- RESID 48 (G): 1.738 ----- ----- 0.100 ----- ----- RESID 49 (S): 1.999 ----- ----- 1.171 0.687 ----- RESID 50 (T): -3.407 -0.545 ----- 3.120 0.917 ----- RESID 51 (S): -2.636 -0.391 ----- -1.106 -0.915 ----- RESID 52 (F): 1.354 0.170 ----- -0.086 0.168 ----- RESID 53 (E): 0.893 0.027 ----- 0.787 1.241 ----- RESID 54 (T): -5.857 -0.073 ----- -1.177 0.839 ----- RESID 55 (K): 0.752 -1.283 ----- -0.424 0.783 ----- RESID 56 (E): -0.651 -0.261 ----- 1.123 -0.998 ----- RESID 57 (Q): 2.414 -0.159 ----- 1.121 -0.260 ----- RESID 58 (M): -2.434 -2.226 ----- 0.143 -2.038 ----- RESID 59 (Q): -3.023 -0.457 ----- 0.407 0.338 ----- RESID 60 (A): -1.167 -0.123 ----- -0.251 -0.138 ----- RESID 61 (K): -1.732 -0.078 ----- -1.516 1.336 ----- RESID 62 (K): 2.764 -0.373 ----- 1.606 1.512 ----- RESID 63 (Q): -0.840 -0.443 ----- 1.429 -0.622 ----- RESID 64 (E): 0.045 -0.060 ----- 0.737 0.049 ----- RESID 65 (M): 3.145 -0.274 ----- 1.392 1.294 ----- RESID 66 (M): 0.521 0.178 ----- 2.054 -1.030 ----- RESID 67 (D): -0.401 -0.113 ----- 0.862 -1.171 ----- RESID 68 (Y): 5.374 -0.646 ----- 4.545 -0.857 ----- RESID 69 (Y): -0.282 0.226 ----- 3.227 -0.438 ----- RESID 70 (M): 0.384 0.367 ----- 0.365 -0.886 ----- RESID 71 (D): 4.741 -0.385 ----- 3.590 -0.676 ----- RESID 72 (R): -0.465 -0.369 ----- 1.176 -0.169 ----- RESID 73 (Y): 4.623 -0.595 ----- 6.430 0.670 ----- RESID 74 (K): -2.697 -0.050 ----- 0.193 0.023 ----- RESID 75 (E): -1.200 -0.085 ----- 0.455 0.907 ----- RESID 76 (M): 1.657 -0.101 ----- 2.325 0.111 ----- RESID 77 (L): 4.111 -0.291 ----- 0.873 0.063 ----- RESID 78 (D): 1.190 -0.055 ----- 1.406 1.123 ----- RESID 79 (A): -2.624 -0.144 ----- 1.801 -0.843 ----- RESID 80 (N): 0.545 -0.474 ----- 3.829 0.218 ----- RESID 81 (M): 2.294 -0.282 ----- 2.048 -1.560 ----- RESID 82 (E): 1.413 0.197 ----- 0.184 1.765 ----- RESID 83 (D): -0.723 0.013 ----- 0.346 1.049 ----- RESID 84 (Y): 3.483 -0.876 ----- 5.423 1.330 ----- RESID 85 (I): -4.123 0.037 ----- 2.314 0.978 ----- RESID 86 (E): -2.403 -0.156 ----- -0.042 0.491 ----- RESID 87 (N): -3.738 0.143 ----- -1.467 0.105 ----- RESID 88 (F): 0.964 -0.279 ----- 1.687 2.429 ----- RESID 89 (D): -1.220 0.217 ----- -0.435 -0.241 ----- RESID 90 (H): 1.367 0.080 ----- -0.249 -0.016 ----- RESID 91 (Y): -0.155 -0.236 ----- -1.570 -1.202 ----- RESID 92 (R): 1.117 -0.241 ----- 0.137 -0.381 ----- RESID 93 (A): 2.359 -0.082 ----- 0.391 -0.782 ----- RESID 94 (T): -2.116 0.200 ----- -1.678 1.122 ----- RESID 95 (Q): 1.545 -0.167 ----- 0.996 -0.402 ----- DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 92 Average Difference: -0.168 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 93 Average Difference: 0.252 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.840 ppm Count: 94 Average Difference: -0.805 +/- 1.664 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 92 Average Difference: -0.032 +/- 1.012 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 (N): HA 4.590 4.590 4.857 -0.267 RESID 2 (N): CA 53.554 53.554 53.488 0.066 RESID 2 (N): CB 38.650 38.650 39.113 -0.463 RESID 3 (N): HA 4.526 4.526 4.949 -0.423 RESID 3 (N): CA 53.720 53.720 52.944 0.776 RESID 3 (N): CB 38.473 38.473 40.660 -2.188 RESID 4 (E): N 121.638 121.638 122.861 -1.223 RESID 4 (E): HA 4.086 4.086 4.160 -0.074 RESID 4 (E): CA 57.656 57.656 58.904 -1.248 RESID 4 (E): CB 29.649 29.649 30.048 -0.399 RESID 5 (N): N 118.543 118.543 115.645 2.898 RESID 5 (N): HA 4.531 4.531 4.691 -0.160 RESID 5 (N): CA 55.114 55.114 53.219 1.895 RESID 5 (N): CB 38.417 38.417 38.726 -0.309 RESID 6 (A): N 123.531 123.531 124.436 -0.905 RESID 6 (A): HA 4.057 4.057 3.898 0.159 RESID 6 (A): CA 55.266 55.266 50.825 4.441 RESID 6 (A): CB 18.099 18.099 19.032 -0.933 RESID 7 (F): N 119.588 119.588 117.916 1.672 RESID 7 (F): HA 3.777 3.777 4.658 -0.881 RESID 7 (F): CA 61.179 61.179 54.161 7.018 RESID 7 (F): CB 38.947 38.947 35.916 3.031 RESID 8 (Y): N 116.300 116.300 122.852 -6.552 RESID 8 (Y): HA 4.007 4.007 4.121 -0.114 RESID 8 (Y): CA 61.117 61.117 62.648 -1.531 RESID 8 (Y): CB 37.370 37.370 36.987 0.383 RESID 9 (A): N 124.516 124.516 117.405 7.111 RESID 9 (A): HA 4.074 4.074 4.213 -0.139 RESID 9 (A): CA 55.415 55.415 53.452 1.963 RESID 9 (A): CB 17.797 17.797 18.618 -0.821 RESID 10 (R): N 118.255 118.255 118.111 0.144 RESID 10 (R): HA 3.857 3.857 4.272 -0.415 RESID 10 (R): CA 60.070 60.070 58.067 2.003 RESID 10 (R): CB 31.179 31.179 31.221 -0.042 RESID 11 (A): N 119.258 119.258 122.432 -3.174 RESID 11 (A): HA 4.079 4.079 4.075 0.003 RESID 11 (A): CA 55.152 55.152 54.963 0.189 RESID 11 (A): CB 19.072 19.072 17.927 1.145 RESID 12 (T): N 114.669 114.669 113.019 1.650 RESID 12 (T): HA 3.761 3.761 4.027 -0.266 RESID 12 (T): CA 67.028 67.028 66.090 0.938 RESID 12 (T): CB 68.661 68.661 68.645 0.016 RESID 13 (E): N 120.838 120.838 120.799 0.039 RESID 13 (E): HA 3.782 3.782 4.201 -0.419 RESID 13 (E): CA 59.781 59.781 58.794 0.987 RESID 13 (E): CB 29.713 29.713 29.601 0.112 RESID 14 (L): N 119.831 119.831 120.884 -1.053 RESID 14 (L): HA 3.616 3.616 4.160 -0.544 RESID 14 (L): CA 58.363 58.363 57.898 0.465 RESID 14 (L): CB 42.109 42.109 41.327 0.782 RESID 15 (I): N 119.150 119.150 117.945 1.205 RESID 15 (I): HA 3.376 3.376 3.483 -0.107 RESID 15 (I): CA 66.274 66.274 65.099 1.175 RESID 15 (I): CB 38.343 38.343 37.399 0.944 RESID 16 (K): N 118.734 118.734 119.974 -1.240 RESID 16 (K): HA 3.808 3.808 4.001 -0.193 RESID 16 (K): CA 59.950 59.950 59.091 0.859 RESID 16 (K): CB 32.109 32.109 32.094 0.015 RESID 17 (L): N 121.376 121.376 119.632 1.744 RESID 17 (L): HA 4.017 4.017 4.155 -0.138 RESID 17 (L): CA 57.733 57.733 57.846 -0.113 RESID 17 (L): CB 40.385 40.385 41.122 -0.737 RESID 18 (A): N 123.298 123.298 121.403 1.895 RESID 18 (A): HA 3.547 3.547 4.043 -0.496 RESID 18 (A): CA 55.031 55.031 54.911 0.120 RESID 18 (A): CB 17.716 17.716 18.367 -0.651 RESID 19 (N): N 114.581 114.581 116.212 -1.631 RESID 19 (N): HA 4.504 4.504 4.454 0.050 RESID 19 (N): CA 55.633 55.633 56.177 -0.544 RESID 19 (N): CB 37.683 37.683 38.486 -0.803 RESID 20 (Q): N 122.054 122.054 118.122 3.932 RESID 20 (Q): HA 3.959 3.959 4.325 -0.366 RESID 20 (Q): CA 58.913 58.913 57.267 1.646 RESID 20 (Q): CB 28.293 28.293 28.503 -0.210 RESID 21 (Q): N 120.962 120.962 118.340 2.622 RESID 21 (Q): HA 3.863 3.863 4.307 -0.444 RESID 21 (Q): CA 58.371 58.371 57.796 0.575 RESID 21 (Q): CB 27.603 27.603 29.689 -2.086 RESID 22 (N): N 114.486 114.486 118.200 -3.714 RESID 22 (N): HA 4.550 4.550 4.535 0.015 RESID 22 (N): CA 53.545 53.545 54.254 -0.709 RESID 22 (N): CB 39.752 39.752 38.903 0.849 RESID 23 (Q): N 117.002 117.002 115.159 1.843 RESID 23 (Q): HA 4.121 4.121 4.265 -0.144 RESID 23 (Q): CA 56.336 56.336 55.483 0.854 RESID 23 (Q): CB 28.367 28.367 28.370 -0.003 RESID 24 (N): N 117.868 117.868 120.225 -2.357 RESID 24 (N): HA 4.554 4.554 4.713 -0.159 RESID 24 (N): CA 53.550 53.550 53.112 0.438 RESID 24 (N): CB 38.856 38.856 38.808 0.048 RESID 25 (T): N 115.612 115.612 121.851 -6.239 RESID 25 (T): HA 4.193 4.193 4.059 0.134 RESID 25 (T): CA 63.026 63.026 64.918 -1.892 RESID 25 (T): CB 69.388 69.388 69.017 0.371 RESID 26 (E): N 119.600 119.600 118.386 1.214 RESID 26 (E): HA 4.213 4.213 4.261 -0.048 RESID 26 (E): CA 56.803 56.803 56.702 0.101 RESID 26 (E): CB 29.566 29.566 29.482 0.084 RESID 27 (I): N 118.383 118.383 122.261 -3.878 RESID 27 (I): HA 4.320 4.320 4.154 0.166 RESID 27 (I): CA 59.638 59.638 60.779 -1.141 RESID 27 (I): CB 39.531 39.531 38.890 0.641 RESID 28 (Q): N 122.321 122.321 122.878 -0.557 RESID 28 (Q): HA 4.593 4.593 4.478 0.115 RESID 28 (Q): CA 54.684 54.684 55.304 -0.620 RESID 28 (Q): CB 30.183 30.183 29.496 0.687 RESID 29 (T): N 119.517 119.517 116.994 2.523 RESID 29 (T): HA 3.916 3.916 4.112 -0.196 RESID 29 (T): CA 65.895 65.895 66.034 -0.139 RESID 29 (T): CB 68.708 68.708 68.641 0.067 RESID 30 (G): N 109.285 109.285 109.643 -0.358 RESID 30 (G): CA 47.126 47.126 46.894 0.232 RESID 31 (E): N 120.940 120.940 121.084 -0.144 RESID 31 (E): HA 4.259 4.259 4.223 0.036 RESID 31 (E): CA 59.424 59.424 59.061 0.363 RESID 31 (E): CB 29.410 29.410 29.448 -0.038 RESID 32 (V): N 122.718 122.718 119.347 3.371 RESID 32 (V): HA 3.568 3.568 4.038 -0.470 RESID 32 (V): CA 66.122 66.122 64.812 1.310 RESID 32 (V): CB 31.157 31.157 31.589 -0.432 RESID 33 (S): N 114.886 114.886 117.150 -2.264 RESID 33 (S): HA 4.112 4.112 4.186 -0.074 RESID 33 (S): CA 62.119 62.119 61.861 0.258 RESID 33 (S): CB 63.293 63.293 62.944 0.349 RESID 34 (A): N 121.240 121.240 123.467 -2.227 RESID 34 (A): HA 4.505 4.505 4.235 0.270 RESID 34 (A): CA 55.790 55.790 54.840 0.950 RESID 34 (A): CB 18.845 18.845 18.231 0.614 RESID 35 (S): N 111.131 111.131 116.027 -4.896 RESID 35 (S): HA 3.420 3.420 4.311 -0.891 RESID 35 (S): CA 61.316 61.316 62.283 -0.967 RESID 35 (S): CB 62.547 62.547 63.141 -0.594 RESID 36 (F): N 127.676 127.676 122.755 4.921 RESID 36 (F): HA 4.490 4.490 4.281 0.209 RESID 36 (F): CA 57.592 57.592 61.391 -3.799 RESID 36 (F): CB 38.111 38.111 39.345 -1.234 RESID 37 (M): N 119.851 119.851 120.217 -0.366 RESID 37 (M): HA 3.859 3.859 4.202 -0.343 RESID 37 (M): CA 59.444 59.444 58.350 1.094 RESID 37 (M): CB 33.517 33.517 32.389 1.128 RESID 38 (W): N 121.153 121.153 120.840 0.313 RESID 38 (W): HA 3.981 3.981 4.263 -0.282 RESID 38 (W): CA 62.129 62.129 60.165 1.964 RESID 38 (W): CB 29.930 29.930 29.751 0.179 RESID 39 (A): N 119.518 119.518 122.420 -2.902 RESID 39 (A): HA 3.880 3.880 3.758 0.122 RESID 39 (A): CA 55.231 55.231 54.857 0.374 RESID 39 (A): CB 20.477 20.477 17.737 2.740 RESID 40 (L): N 116.794 116.794 119.847 -3.053 RESID 40 (L): HA 2.741 2.741 3.947 -1.206 RESID 40 (L): CA 56.979 56.979 57.016 -0.036 RESID 40 (L): CB 40.563 40.563 41.324 -0.761 RESID 41 (A): N 120.249 120.249 121.772 -1.523 RESID 41 (A): HA 3.663 3.663 3.862 -0.199 RESID 41 (A): CA 54.943 54.943 55.012 -0.069 RESID 41 (A): CB 17.512 17.512 18.006 -0.494 RESID 42 (R): N 118.787 118.787 118.176 0.611 RESID 42 (R): HA 3.315 3.315 3.864 -0.549 RESID 42 (R): CA 60.027 60.027 58.928 1.099 RESID 42 (R): CB 29.084 29.084 30.148 -1.064 RESID 43 (Y): N 122.429 122.429 120.141 2.288 RESID 43 (Y): HA 3.956 3.956 4.251 -0.295 RESID 43 (Y): CA 63.225 63.225 61.400 1.825 RESID 43 (Y): CB 39.819 39.819 38.568 1.251 RESID 44 (N): N 116.736 116.736 117.007 -0.271 RESID 44 (N): HA 4.170 4.170 4.522 -0.352 RESID 44 (N): CA 56.267 56.267 55.617 0.650 RESID 44 (N): CB 37.894 37.894 38.784 -0.890 RESID 45 (A): N 124.950 124.950 122.656 2.294 RESID 45 (A): HA 3.862 3.862 4.207 -0.345 RESID 45 (A): CA 55.465 55.465 54.439 1.026 RESID 45 (A): CB 18.587 18.587 18.063 0.524 RESID 46 (W): N 119.686 119.686 122.346 -2.660 RESID 46 (W): HA 2.849 2.849 4.249 -1.400 RESID 46 (W): CA 60.783 60.783 59.132 1.651 RESID 46 (W): CB 26.470 26.470 28.342 -1.872 RESID 47 (F): N 121.090 121.090 116.387 4.703 RESID 47 (F): HA 2.939 2.939 4.252 -1.313 RESID 47 (F): CA 59.116 59.116 59.735 -0.619 RESID 47 (F): CB 38.212 38.212 38.737 -0.525 RESID 48 (G): N 109.386 109.386 107.541 1.845 RESID 48 (G): CA 47.209 47.209 46.858 0.351 RESID 49 (S): N 118.098 118.098 116.041 2.057 RESID 49 (S): CA 62.016 62.016 61.061 0.955 RESID 49 (S): CB 63.411 63.411 63.391 0.020 RESID 50 (T): N 110.801 110.801 114.620 -3.819 RESID 50 (T): HA 3.851 3.851 4.479 -0.628 RESID 50 (T): CA 63.914 63.914 61.389 2.525 RESID 50 (T): CB 69.676 69.676 68.362 1.314 RESID 51 (S): N 115.249 115.249 116.987 -1.738 RESID 51 (S): HA 3.990 3.990 4.390 -0.400 RESID 51 (S): CA 59.360 59.360 60.905 -1.545 RESID 51 (S): CB 63.142 63.142 63.922 -0.780 RESID 52 (F): N 118.004 118.004 118.375 -0.371 RESID 52 (F): HA 4.861 4.861 4.699 0.162 RESID 52 (F): CA 57.045 57.045 56.701 0.344 RESID 52 (F): CB 42.165 42.165 41.978 0.187 RESID 53 (E): N 119.224 119.224 118.002 1.222 RESID 53 (E): HA 4.415 4.415 4.465 -0.050 RESID 53 (E): CA 57.653 57.653 56.764 0.889 RESID 53 (E): CB 31.679 31.679 30.654 1.025 RESID 54 (T): N 105.230 105.230 111.464 -6.234 RESID 54 (T): HA 4.529 4.529 4.640 -0.111 RESID 54 (T): CA 58.360 58.360 59.533 -1.173 RESID 54 (T): CB 73.366 73.366 72.589 0.777 RESID 55 (K): N 122.509 122.509 121.870 0.639 RESID 55 (K): HA 2.752 2.752 4.033 -1.281 RESID 55 (K): CA 58.567 58.567 58.951 -0.384 RESID 55 (K): CB 32.829 32.829 31.968 0.861 RESID 56 (E): N 117.867 117.867 119.358 -1.491 RESID 56 (E): HA 3.785 3.785 4.022 -0.237 RESID 56 (E): CA 60.334 60.334 59.945 0.389 RESID 56 (E): CB 28.185 28.185 28.909 -0.724 RESID 57 (Q): N 119.487 119.487 117.906 1.581 RESID 57 (Q): HA 3.788 3.788 3.868 -0.080 RESID 57 (Q): CA 58.056 58.056 57.440 0.616 RESID 57 (Q): CB 28.577 28.577 28.471 0.106 RESID 58 (M): N 118.284 118.284 119.642 -1.358 RESID 58 (M): HA 2.029 2.029 4.091 -2.062 RESID 58 (M): CA 58.862 58.862 59.062 -0.200 RESID 58 (M): CB 30.814 30.814 32.768 -1.954 RESID 59 (Q): N 116.663 116.663 119.368 -2.705 RESID 59 (Q): HA 3.578 3.578 4.098 -0.520 RESID 59 (Q): CA 59.361 59.361 58.768 0.593 RESID 59 (Q): CB 28.975 28.975 28.685 0.290 RESID 60 (A): N 119.084 119.084 120.338 -1.254 RESID 60 (A): HA 4.028 4.028 4.246 -0.218 RESID 60 (A): CA 54.245 54.245 53.934 0.311 RESID 60 (A): CB 18.161 18.161 18.567 -0.406 RESID 61 (K): N 115.215 115.215 117.146 -1.931 RESID 61 (K): HA 4.517 4.517 4.625 -0.107 RESID 61 (K): CA 54.188 54.188 55.060 -0.872 RESID 61 (K): CB 33.239 33.239 32.228 1.011 RESID 62 (K): N 122.199 122.199 119.751 2.448 RESID 62 (K): HA 3.582 3.582 3.945 -0.363 RESID 62 (K): CA 61.271 61.271 60.038 1.233 RESID 62 (K): CB 33.052 33.052 31.587 1.464 RESID 63 (Q): N 117.101 117.101 117.972 -0.871 RESID 63 (Q): HA 3.767 3.767 4.067 -0.300 RESID 63 (Q): CA 58.948 58.948 58.532 0.416 RESID 63 (Q): CB 27.823 27.823 27.867 -0.044 RESID 64 (E): N 119.459 119.459 119.353 0.106 RESID 64 (E): HA 4.035 4.035 4.055 -0.020 RESID 64 (E): CA 59.672 59.672 59.236 0.436 RESID 64 (E): CB 29.755 29.755 28.941 0.814 RESID 65 (M): N 118.493 118.493 113.858 4.635 RESID 65 (M): HA 4.077 4.077 4.443 -0.366 RESID 65 (M): CA 59.488 59.488 57.753 1.735 RESID 65 (M): CB 34.335 34.335 33.028 1.307 RESID 66 (M): N 117.848 117.848 118.765 -0.917 RESID 66 (M): HA 4.127 4.127 3.946 0.181 RESID 66 (M): CA 59.790 59.790 58.400 1.390 RESID 66 (M): CB 31.196 31.196 32.387 -1.191 RESID 67 (D): N 118.987 118.987 119.642 -0.655 RESID 67 (D): HA 4.283 4.283 4.371 -0.088 RESID 67 (D): CA 57.892 57.892 57.185 0.707 RESID 67 (D): CB 39.885 39.885 41.310 -1.425 RESID 68 (Y): N 119.790 119.790 114.026 5.764 RESID 68 (Y): HA 4.118 4.118 4.745 -0.627 RESID 68 (Y): CA 61.588 61.588 56.812 4.776 RESID 68 (Y): CB 37.806 37.806 38.541 -0.735 RESID 69 (Y): N 118.552 118.552 119.060 -0.508 RESID 69 (Y): HA 4.057 4.057 3.868 0.189 RESID 69 (Y): CA 62.536 62.536 59.196 3.341 RESID 69 (Y): CB 37.582 37.582 38.046 -0.464 RESID 70 (M): N 117.939 117.939 116.617 1.322 RESID 70 (M): HA 4.489 4.489 4.154 0.335 RESID 70 (M): CA 58.947 58.947 58.376 0.571 RESID 70 (M): CB 31.380 31.380 32.555 -1.175 RESID 71 (D): N 120.118 120.118 118.474 1.644 RESID 71 (D): HA 4.390 4.390 4.768 -0.378 RESID 71 (D): CA 57.730 57.730 54.633 3.097 RESID 71 (D): CB 40.050 40.050 39.475 0.575 RESID 72 (R): N 118.091 118.091 120.882 -2.791 RESID 72 (R): HA 4.107 4.107 4.569 -0.462 RESID 72 (R): CA 58.260 58.260 56.561 1.699 RESID 72 (R): CB 31.091 31.091 32.256 -1.165 RESID 73 (Y): N 121.878 121.878 118.377 3.501 RESID 73 (Y): HA 4.178 4.178 4.857 -0.679 RESID 73 (Y): CA 61.440 61.440 55.601 5.839 RESID 73 (Y): CB 38.677 38.677 38.313 0.364 RESID 74 (K): N 119.791 119.791 121.105 -1.314 RESID 74 (K): HA 3.564 3.564 3.764 -0.200 RESID 74 (K): CA 60.621 60.621 59.214 1.407 RESID 74 (K): CB 32.225 32.225 31.651 0.573 RESID 75 (E): N 116.140 116.140 121.156 -5.016 RESID 75 (E): HA 4.004 4.004 4.102 -0.098 RESID 75 (E): CA 59.293 59.293 58.877 0.416 RESID 75 (E): CB 29.627 29.627 28.352 1.275 RESID 76 (M): N 119.200 119.200 117.170 2.030 RESID 76 (M): HA 4.250 4.250 4.421 -0.171 RESID 76 (M): CA 60.058 60.058 57.170 2.888 RESID 76 (M): CB 32.751 32.751 32.608 0.143 RESID 77 (L): N 125.191 125.191 121.480 3.711 RESID 77 (L): HA 3.703 3.703 4.064 -0.361 RESID 77 (L): CA 58.589 58.589 57.294 1.296 RESID 77 (L): CB 41.650 41.650 42.125 -0.475 RESID 78 (D): N 119.843 119.843 119.622 0.221 RESID 78 (D): HA 4.177 4.177 4.259 -0.082 RESID 78 (D): CA 58.584 58.584 57.747 0.837 RESID 78 (D): CB 42.352 42.352 41.028 1.324 RESID 79 (A): N 117.168 117.168 120.339 -3.171 RESID 79 (A): HA 4.077 4.077 4.079 -0.002 RESID 79 (A): CA 55.317 55.317 54.697 0.620 RESID 79 (A): CB 18.335 18.335 18.635 -0.300 RESID 80 (N): N 115.882 115.882 116.062 -0.180 RESID 80 (N): HA 4.416 4.416 4.634 -0.218 RESID 80 (N): CA 57.791 57.791 55.446 2.345 RESID 80 (N): CB 40.251 40.251 38.596 1.655 RESID 81 (M): N 120.945 120.945 119.700 1.245 RESID 81 (M): HA 4.129 4.129 4.340 -0.211 RESID 81 (M): CA 58.954 58.954 57.859 1.095 RESID 81 (M): CB 31.937 31.937 31.758 0.179 RESID 82 (E): N 116.578 116.578 119.209 -2.631 RESID 82 (E): HA 3.979 3.979 3.969 0.010 RESID 82 (E): CA 59.214 59.214 59.110 0.104 RESID 82 (E): CB 29.207 29.207 28.932 0.275 RESID 83 (D): N 119.199 119.199 118.857 0.342 RESID 83 (D): HA 4.399 4.399 4.309 0.090 RESID 83 (D): CA 57.554 57.554 56.831 0.723 RESID 83 (D): CB 42.088 42.088 40.567 1.521 RESID 84 (Y): N 117.904 117.904 115.765 2.139 RESID 84 (Y): HA 3.931 3.931 4.624 -0.693 RESID 84 (Y): CA 63.663 63.663 59.802 3.861 RESID 84 (Y): CB 39.134 39.134 39.453 -0.320 RESID 85 (I): N 116.362 116.362 119.917 -3.555 RESID 85 (I): HA 3.752 3.752 3.692 0.060 RESID 85 (I): CA 66.287 66.287 65.263 1.024 RESID 85 (I): CB 38.815 38.815 38.149 0.666 RESID 86 (E): N 117.696 117.696 119.426 -1.730 RESID 86 (E): HA 3.896 3.896 4.133 -0.237 RESID 86 (E): CA 59.290 59.290 59.152 0.138 RESID 86 (E): CB 29.660 29.660 29.207 0.453 RESID 87 (N): N 113.943 113.943 117.609 -3.666 RESID 87 (N): HA 4.933 4.933 4.901 0.032 RESID 87 (N): CA 52.462 52.462 53.664 -1.202 RESID 87 (N): CB 38.847 38.847 38.783 0.064 RESID 88 (F): N 123.733 123.733 122.890 0.843 RESID 88 (F): HA 4.141 4.141 4.387 -0.246 RESID 88 (F): CA 63.888 63.888 62.428 1.460 RESID 88 (F): CB 41.768 41.768 39.100 2.668 RESID 89 (D): N 117.257 117.257 117.742 -0.485 RESID 89 (D): HA 4.386 4.386 4.034 0.352 RESID 89 (D): CA 57.468 57.468 57.136 0.332 RESID 89 (D): CB 39.886 39.886 40.498 -0.612 RESID 90 (H): N 121.385 121.385 118.407 2.978 RESID 90 (H): HA 4.294 4.294 4.300 -0.006 RESID 90 (H): CA 59.081 59.081 59.208 -0.127 RESID 90 (H): CB 29.949 29.949 30.430 -0.481 RESID 91 (Y): N 118.440 118.440 119.765 -1.325 RESID 91 (Y): HA 4.192 4.192 4.541 -0.349 RESID 91 (Y): CA 59.618 59.618 61.590 -1.972 RESID 91 (Y): CB 36.860 36.860 38.502 -1.642 RESID 92 (R): N 119.028 119.028 119.546 -0.518 RESID 92 (R): HA 4.023 4.023 4.317 -0.294 RESID 92 (R): CA 57.308 57.308 56.388 0.920 RESID 92 (R): CB 29.129 29.129 29.270 -0.141 RESID 93 (A): N 120.513 120.513 118.716 1.797 RESID 93 (A): HA 4.211 4.211 4.481 -0.270 RESID 93 (A): CA 53.603 53.603 53.804 -0.201 RESID 93 (A): CB 18.864 18.864 19.402 -0.538 RESID 94 (T): N 108.668 108.668 109.506 -0.838 RESID 94 (T): HA 4.249 4.249 4.244 0.005 RESID 94 (T): CA 62.170 62.170 62.612 -0.442 RESID 94 (T): CB 70.164 70.164 69.731 0.433 RESID 95 (Q): N 122.873 122.873 121.276 1.597 RESID 95 (Q): HA 4.288 4.288 4.630 -0.342 RESID 95 (Q): CA 56.073 56.073 54.913 1.160 RESID 95 (Q): CB 28.903 28.903 31.189 -2.285 N HA C CA CB H RESID 3 (N): ----- -0.423 ----- 0.776 -2.188 ----- RESID 4 (E): -1.223 -0.074 ----- -1.248 -0.399 ----- RESID 5 (N): 2.898 -0.160 ----- 1.895 -0.309 ----- RESID 6 (A): -0.905 0.159 ----- 4.441 -0.933 ----- RESID 7 (F): 1.672 -0.881 ----- 7.018 3.031 ----- RESID 8 (Y): -6.552 -0.114 ----- -1.531 0.383 ----- RESID 9 (A): 7.111 -0.139 ----- 1.963 -0.821 ----- RESID 10 (R): 0.144 -0.415 ----- 2.003 -0.042 ----- RESID 11 (A): -3.174 0.003 ----- 0.189 1.145 ----- RESID 12 (T): 1.650 -0.266 ----- 0.938 0.016 ----- RESID 13 (E): 0.039 -0.419 ----- 0.987 0.112 ----- RESID 14 (L): -1.053 -0.544 ----- 0.465 0.782 ----- RESID 15 (I): 1.205 -0.107 ----- 1.175 0.944 ----- RESID 16 (K): -1.240 -0.193 ----- 0.859 0.015 ----- RESID 17 (L): 1.744 -0.138 ----- -0.113 -0.737 ----- RESID 18 (A): 1.895 -0.496 ----- 0.120 -0.651 ----- RESID 19 (N): -1.631 0.050 ----- -0.544 -0.803 ----- RESID 20 (Q): 3.932 -0.366 ----- 1.646 -0.210 ----- RESID 21 (Q): 2.622 -0.444 ----- 0.575 -2.086 ----- RESID 22 (N): -3.714 0.015 ----- -0.709 0.849 ----- RESID 23 (Q): 1.843 -0.144 ----- 0.854 -0.003 ----- RESID 24 (N): -2.357 -0.159 ----- 0.438 0.048 ----- RESID 25 (T): -6.239 0.134 ----- -1.892 0.371 ----- RESID 26 (E): 1.214 -0.048 ----- 0.101 0.084 ----- RESID 27 (I): -3.878 0.166 ----- -1.141 0.641 ----- RESID 28 (Q): -0.557 0.115 ----- -0.620 0.687 ----- RESID 29 (T): 2.523 -0.196 ----- -0.139 0.067 ----- RESID 30 (G): -0.358 ----- ----- 0.232 ----- ----- RESID 31 (E): -0.144 0.036 ----- 0.363 -0.038 ----- RESID 32 (V): 3.371 -0.470 ----- 1.310 -0.432 ----- RESID 33 (S): -2.264 -0.074 ----- 0.258 0.349 ----- RESID 34 (A): -2.227 0.270 ----- 0.950 0.614 ----- RESID 35 (S): -4.896 -0.891 ----- -0.967 -0.594 ----- RESID 36 (F): 4.921 0.209 ----- -3.799 -1.234 ----- RESID 37 (M): -0.366 -0.343 ----- 1.094 1.128 ----- RESID 38 (W): 0.313 -0.282 ----- 1.964 0.179 ----- RESID 39 (A): -2.902 0.122 ----- 0.374 2.740 ----- RESID 40 (L): -3.053 -1.206 ----- -0.036 -0.761 ----- RESID 41 (A): -1.523 -0.199 ----- -0.069 -0.494 ----- RESID 42 (R): 0.611 -0.549 ----- 1.099 -1.064 ----- RESID 43 (Y): 2.288 -0.295 ----- 1.825 1.251 ----- RESID 44 (N): -0.271 -0.352 ----- 0.650 -0.890 ----- RESID 45 (A): 2.294 -0.345 ----- 1.026 0.524 ----- RESID 46 (W): -2.660 -1.400 ----- 1.651 -1.872 ----- RESID 47 (F): 4.703 -1.313 ----- -0.619 -0.525 ----- RESID 48 (G): 1.845 ----- ----- 0.351 ----- ----- RESID 49 (S): 2.057 ----- ----- 0.955 0.020 ----- RESID 50 (T): -3.819 -0.628 ----- 2.525 1.314 ----- RESID 51 (S): -1.738 -0.400 ----- -1.545 -0.780 ----- RESID 52 (F): -0.371 0.162 ----- 0.344 0.187 ----- RESID 53 (E): 1.222 -0.050 ----- 0.889 1.025 ----- RESID 54 (T): -6.234 -0.111 ----- -1.173 0.777 ----- RESID 55 (K): 0.639 -1.281 ----- -0.384 0.861 ----- RESID 56 (E): -1.491 -0.237 ----- 0.389 -0.724 ----- RESID 57 (Q): 1.581 -0.080 ----- 0.616 0.106 ----- RESID 58 (M): -1.358 -2.062 ----- -0.200 -1.954 ----- RESID 59 (Q): -2.705 -0.520 ----- 0.593 0.290 ----- RESID 60 (A): -1.254 -0.218 ----- 0.311 -0.406 ----- RESID 61 (K): -1.931 -0.107 ----- -0.872 1.011 ----- RESID 62 (K): 2.448 -0.363 ----- 1.233 1.464 ----- RESID 63 (Q): -0.871 -0.300 ----- 0.416 -0.044 ----- RESID 64 (E): 0.106 -0.020 ----- 0.436 0.814 ----- RESID 65 (M): 4.635 -0.366 ----- 1.735 1.307 ----- RESID 66 (M): -0.917 0.181 ----- 1.390 -1.191 ----- RESID 67 (D): -0.655 -0.088 ----- 0.707 -1.425 ----- RESID 68 (Y): 5.764 -0.627 ----- 4.776 -0.735 ----- RESID 69 (Y): -0.508 0.189 ----- 3.341 -0.464 ----- RESID 70 (M): 1.322 0.335 ----- 0.571 -1.175 ----- RESID 71 (D): 1.644 -0.378 ----- 3.097 0.575 ----- RESID 72 (R): -2.791 -0.462 ----- 1.699 -1.165 ----- RESID 73 (Y): 3.501 -0.679 ----- 5.839 0.364 ----- RESID 74 (K): -1.314 -0.200 ----- 1.407 0.573 ----- RESID 75 (E): -5.016 -0.098 ----- 0.416 1.275 ----- RESID 76 (M): 2.030 -0.171 ----- 2.888 0.143 ----- RESID 77 (L): 3.711 -0.361 ----- 1.296 -0.475 ----- RESID 78 (D): 0.221 -0.082 ----- 0.837 1.324 ----- RESID 79 (A): -3.171 -0.002 ----- 0.620 -0.300 ----- RESID 80 (N): -0.180 -0.218 ----- 2.345 1.655 ----- RESID 81 (M): 1.245 -0.211 ----- 1.095 0.179 ----- RESID 82 (E): -2.631 0.010 ----- 0.104 0.275 ----- RESID 83 (D): 0.342 0.090 ----- 0.723 1.521 ----- RESID 84 (Y): 2.139 -0.693 ----- 3.861 -0.320 ----- RESID 85 (I): -3.555 0.060 ----- 1.024 0.666 ----- RESID 86 (E): -1.730 -0.237 ----- 0.138 0.453 ----- RESID 87 (N): -3.666 0.032 ----- -1.202 0.064 ----- RESID 88 (F): 0.843 -0.246 ----- 1.460 2.668 ----- RESID 89 (D): -0.485 0.352 ----- 0.332 -0.612 ----- RESID 90 (H): 2.978 -0.006 ----- -0.127 -0.481 ----- RESID 91 (Y): -1.325 -0.349 ----- -1.972 -1.642 ----- RESID 92 (R): -0.518 -0.294 ----- 0.920 -0.141 ----- RESID 93 (A): 1.797 -0.270 ----- -0.201 -0.538 ----- RESID 94 (T): -0.838 0.005 ----- -0.442 0.433 ----- RESID 95 (Q): 1.597 -0.342 ----- 1.160 -2.285 ----- DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 92 Average Difference: 0.126 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 93 Average Difference: 0.261 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.727 ppm Count: 94 Average Difference: -0.751 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 92 Average Difference: -0.032 +/- 1.021 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 (N): HA 4.590 4.590 4.796 -0.206 RESID 2 (N): CA 53.554 53.554 53.585 -0.031 RESID 2 (N): CB 38.650 38.650 39.169 -0.519 RESID 3 (N): HA 4.526 4.526 4.969 -0.443 RESID 3 (N): CA 53.720 53.720 52.972 0.748 RESID 3 (N): CB 38.473 38.473 40.460 -1.987 RESID 4 (E): N 121.638 121.638 125.724 -4.086 RESID 4 (E): HA 4.086 4.086 4.244 -0.158 RESID 4 (E): CA 57.656 57.656 58.865 -1.209 RESID 4 (E): CB 29.649 29.649 29.748 -0.099 RESID 5 (N): N 118.543 118.543 116.957 1.586 RESID 5 (N): HA 4.531 4.531 4.699 -0.168 RESID 5 (N): CA 55.114 55.114 53.095 2.019 RESID 5 (N): CB 38.417 38.417 38.879 -0.462 RESID 6 (A): N 123.531 123.531 122.779 0.752 RESID 6 (A): HA 4.057 4.057 4.046 0.011 RESID 6 (A): CA 55.266 55.266 50.859 4.407 RESID 6 (A): CB 18.099 18.099 19.057 -0.958 RESID 7 (F): N 119.588 119.588 118.341 1.247 RESID 7 (F): HA 3.777 3.777 4.759 -0.982 RESID 7 (F): CA 61.179 61.179 54.073 7.106 RESID 7 (F): CB 38.947 38.947 36.092 2.855 RESID 8 (Y): N 116.300 116.300 123.172 -6.872 RESID 8 (Y): HA 4.007 4.007 4.121 -0.114 RESID 8 (Y): CA 61.117 61.117 62.857 -1.740 RESID 8 (Y): CB 37.370 37.370 37.214 0.156 RESID 9 (A): N 124.516 124.516 117.347 7.169 RESID 9 (A): HA 4.074 4.074 4.221 -0.147 RESID 9 (A): CA 55.415 55.415 53.720 1.695 RESID 9 (A): CB 17.797 17.797 18.327 -0.530 RESID 10 (R): N 118.255 118.255 118.806 -0.551 RESID 10 (R): HA 3.857 3.857 4.431 -0.574 RESID 10 (R): CA 60.070 60.070 57.089 2.981 RESID 10 (R): CB 31.179 31.179 30.586 0.593 RESID 11 (A): N 119.258 119.258 122.746 -3.488 RESID 11 (A): HA 4.079 4.079 4.095 -0.016 RESID 11 (A): CA 55.152 55.152 55.069 0.083 RESID 11 (A): CB 19.072 19.072 17.889 1.183 RESID 12 (T): N 114.669 114.669 112.869 1.800 RESID 12 (T): HA 3.761 3.761 4.108 -0.347 RESID 12 (T): CA 67.028 67.028 65.651 1.377 RESID 12 (T): CB 68.661 68.661 68.654 0.007 RESID 13 (E): N 120.838 120.838 120.888 -0.050 RESID 13 (E): HA 3.782 3.782 4.204 -0.422 RESID 13 (E): CA 59.781 59.781 58.655 1.126 RESID 13 (E): CB 29.713 29.713 29.447 0.266 RESID 14 (L): N 119.831 119.831 120.409 -0.578 RESID 14 (L): HA 3.616 3.616 4.175 -0.559 RESID 14 (L): CA 58.363 58.363 57.795 0.568 RESID 14 (L): CB 42.109 42.109 41.452 0.658 RESID 15 (I): N 119.150 119.150 117.850 1.300 RESID 15 (I): HA 3.376 3.376 3.564 -0.188 RESID 15 (I): CA 66.274 66.274 64.727 1.547 RESID 15 (I): CB 38.343 38.343 37.344 0.999 RESID 16 (K): N 118.734 118.734 119.536 -0.802 RESID 16 (K): HA 3.808 3.808 4.019 -0.211 RESID 16 (K): CA 59.950 59.950 58.590 1.360 RESID 16 (K): CB 32.109 32.109 31.648 0.461 RESID 17 (L): N 121.376 121.376 119.489 1.887 RESID 17 (L): HA 4.017 4.017 4.157 -0.140 RESID 17 (L): CA 57.733 57.733 57.856 -0.123 RESID 17 (L): CB 40.385 40.385 41.126 -0.741 RESID 18 (A): N 123.298 123.298 120.979 2.319 RESID 18 (A): HA 3.547 3.547 4.138 -0.591 RESID 18 (A): CA 55.031 55.031 54.924 0.107 RESID 18 (A): CB 17.716 17.716 18.635 -0.919 RESID 19 (N): N 114.581 114.581 115.778 -1.197 RESID 19 (N): HA 4.504 4.504 4.562 -0.058 RESID 19 (N): CA 55.633 55.633 55.169 0.464 RESID 19 (N): CB 37.683 37.683 38.250 -0.567 RESID 20 (Q): N 122.054 122.054 118.875 3.179 RESID 20 (Q): HA 3.959 3.959 4.331 -0.372 RESID 20 (Q): CA 58.913 58.913 58.402 0.511 RESID 20 (Q): CB 28.293 28.293 28.832 -0.539 RESID 21 (Q): N 120.962 120.962 118.474 2.488 RESID 21 (Q): HA 3.863 3.863 4.122 -0.259 RESID 21 (Q): CA 58.371 58.371 58.428 -0.057 RESID 21 (Q): CB 27.603 27.603 28.095 -0.492 RESID 22 (N): N 114.486 114.486 116.836 -2.350 RESID 22 (N): HA 4.550 4.550 4.521 0.029 RESID 22 (N): CA 53.545 53.545 54.320 -0.775 RESID 22 (N): CB 39.752 39.752 38.608 1.144 RESID 23 (Q): N 117.002 117.002 116.369 0.633 RESID 23 (Q): HA 4.121 4.121 4.331 -0.210 RESID 23 (Q): CA 56.336 56.336 55.088 1.248 RESID 23 (Q): CB 28.367 28.367 28.631 -0.264 RESID 24 (N): N 117.868 117.868 120.453 -2.585 RESID 24 (N): HA 4.554 4.554 4.698 -0.144 RESID 24 (N): CA 53.550 53.550 53.564 -0.014 RESID 24 (N): CB 38.856 38.856 39.095 -0.239 RESID 25 (T): N 115.612 115.612 120.925 -5.313 RESID 25 (T): HA 4.193 4.193 4.018 0.175 RESID 25 (T): CA 63.026 63.026 65.095 -2.069 RESID 25 (T): CB 69.388 69.388 69.010 0.378 RESID 26 (E): N 119.600 119.600 117.922 1.678 RESID 26 (E): HA 4.213 4.213 4.378 -0.165 RESID 26 (E): CA 56.803 56.803 55.966 0.837 RESID 26 (E): CB 29.566 29.566 29.686 -0.120 RESID 27 (I): N 118.383 118.383 121.112 -2.729 RESID 27 (I): HA 4.320 4.320 4.135 0.185 RESID 27 (I): CA 59.638 59.638 60.615 -0.977 RESID 27 (I): CB 39.531 39.531 39.581 -0.050 RESID 28 (Q): N 122.321 122.321 121.803 0.518 RESID 28 (Q): HA 4.593 4.593 4.653 -0.060 RESID 28 (Q): CA 54.684 54.684 54.678 0.005 RESID 28 (Q): CB 30.183 30.183 30.257 -0.074 RESID 29 (T): N 119.517 119.517 114.884 4.633 RESID 29 (T): HA 3.916 3.916 3.973 -0.057 RESID 29 (T): CA 65.895 65.895 66.144 -0.250 RESID 29 (T): CB 68.708 68.708 68.570 0.138 RESID 30 (G): N 109.285 109.285 109.106 0.179 RESID 30 (G): CA 47.126 47.126 47.042 0.084 RESID 31 (E): N 120.940 120.940 121.645 -0.705 RESID 31 (E): HA 4.259 4.259 4.128 0.131 RESID 31 (E): CA 59.424 59.424 59.278 0.146 RESID 31 (E): CB 29.410 29.410 29.281 0.129 RESID 32 (V): N 122.718 122.718 120.178 2.540 RESID 32 (V): HA 3.568 3.568 3.785 -0.217 RESID 32 (V): CA 66.122 66.122 65.538 0.584 RESID 32 (V): CB 31.157 31.157 31.666 -0.509 RESID 33 (S): N 114.886 114.886 116.724 -1.838 RESID 33 (S): HA 4.112 4.112 4.130 -0.018 RESID 33 (S): CA 62.119 62.119 62.273 -0.154 RESID 33 (S): CB 63.293 63.293 62.921 0.372 RESID 34 (A): N 121.240 121.240 123.573 -2.333 RESID 34 (A): HA 4.505 4.505 4.255 0.250 RESID 34 (A): CA 55.790 55.790 54.934 0.856 RESID 34 (A): CB 18.845 18.845 18.224 0.621 RESID 35 (S): N 111.131 111.131 116.415 -5.284 RESID 35 (S): HA 3.420 3.420 4.317 -0.897 RESID 35 (S): CA 61.316 61.316 62.419 -1.103 RESID 35 (S): CB 62.547 62.547 63.093 -0.546 RESID 36 (F): N 127.676 127.676 122.897 4.779 RESID 36 (F): HA 4.490 4.490 4.253 0.237 RESID 36 (F): CA 57.592 57.592 61.516 -3.924 RESID 36 (F): CB 38.111 38.111 39.318 -1.207 RESID 37 (M): N 119.851 119.851 120.463 -0.612 RESID 37 (M): HA 3.859 3.859 4.129 -0.270 RESID 37 (M): CA 59.444 59.444 59.367 0.077 RESID 37 (M): CB 33.517 33.517 32.514 1.003 RESID 38 (W): N 121.153 121.153 120.555 0.598 RESID 38 (W): HA 3.981 3.981 4.252 -0.271 RESID 38 (W): CA 62.129 62.129 60.248 1.881 RESID 38 (W): CB 29.930 29.930 29.862 0.068 RESID 39 (A): N 119.518 119.518 122.440 -2.922 RESID 39 (A): HA 3.880 3.880 3.787 0.093 RESID 39 (A): CA 55.231 55.231 54.873 0.358 RESID 39 (A): CB 20.477 20.477 17.784 2.693 RESID 40 (L): N 116.794 116.794 119.838 -3.044 RESID 40 (L): HA 2.741 2.741 3.852 -1.111 RESID 40 (L): CA 56.979 56.979 57.215 -0.236 RESID 40 (L): CB 40.563 40.563 41.263 -0.700 RESID 41 (A): N 120.249 120.249 121.652 -1.403 RESID 41 (A): HA 3.663 3.663 3.854 -0.191 RESID 41 (A): CA 54.943 54.943 55.112 -0.169 RESID 41 (A): CB 17.512 17.512 17.986 -0.474 RESID 42 (R): N 118.787 118.787 118.010 0.777 RESID 42 (R): HA 3.315 3.315 3.808 -0.493 RESID 42 (R): CA 60.027 60.027 59.099 0.928 RESID 42 (R): CB 29.084 29.084 30.058 -0.974 RESID 43 (Y): N 122.429 122.429 119.938 2.491 RESID 43 (Y): HA 3.956 3.956 4.238 -0.282 RESID 43 (Y): CA 63.225 63.225 61.134 2.091 RESID 43 (Y): CB 39.819 39.819 38.687 1.132 RESID 44 (N): N 116.736 116.736 117.457 -0.721 RESID 44 (N): HA 4.170 4.170 4.565 -0.395 RESID 44 (N): CA 56.267 56.267 55.416 0.851 RESID 44 (N): CB 37.894 37.894 38.531 -0.637 RESID 45 (A): N 124.950 124.950 121.929 3.021 RESID 45 (A): HA 3.862 3.862 4.285 -0.423 RESID 45 (A): CA 55.465 55.465 54.352 1.113 RESID 45 (A): CB 18.587 18.587 18.171 0.416 RESID 46 (W): N 119.686 119.686 121.801 -2.115 RESID 46 (W): HA 2.849 2.849 4.187 -1.338 RESID 46 (W): CA 60.783 60.783 59.868 0.915 RESID 46 (W): CB 26.470 26.470 28.715 -2.245 RESID 47 (F): N 121.090 121.090 116.306 4.784 RESID 47 (F): HA 2.939 2.939 4.218 -1.279 RESID 47 (F): CA 59.116 59.116 59.772 -0.656 RESID 47 (F): CB 38.212 38.212 38.822 -0.610 RESID 48 (G): N 109.386 109.386 107.278 2.108 RESID 48 (G): CA 47.209 47.209 46.953 0.256 RESID 49 (S): N 118.098 118.098 114.327 3.771 RESID 49 (S): CA 62.016 62.016 60.321 1.695 RESID 49 (S): CB 63.411 63.411 63.151 0.260 RESID 50 (T): N 110.801 110.801 114.138 -3.337 RESID 50 (T): HA 3.851 3.851 4.499 -0.648 RESID 50 (T): CA 63.914 63.914 60.852 3.062 RESID 50 (T): CB 69.676 69.676 69.656 0.020 RESID 51 (S): N 115.249 115.249 118.117 -2.868 RESID 51 (S): HA 3.990 3.990 4.304 -0.314 RESID 51 (S): CA 59.360 59.360 61.036 -1.676 RESID 51 (S): CB 63.142 63.142 63.844 -0.702 RESID 52 (F): N 118.004 118.004 117.402 0.602 RESID 52 (F): HA 4.861 4.861 4.696 0.165 RESID 52 (F): CA 57.045 57.045 57.052 -0.007 RESID 52 (F): CB 42.165 42.165 42.029 0.136 RESID 53 (E): N 119.224 119.224 118.588 0.636 RESID 53 (E): HA 4.415 4.415 4.345 0.070 RESID 53 (E): CA 57.653 57.653 57.320 0.333 RESID 53 (E): CB 31.679 31.679 30.274 1.405 RESID 54 (T): N 105.230 105.230 110.927 -5.697 RESID 54 (T): HA 4.529 4.529 4.610 -0.081 RESID 54 (T): CA 58.360 58.360 59.477 -1.117 RESID 54 (T): CB 73.366 73.366 72.478 0.888 RESID 55 (K): N 122.509 122.509 121.629 0.880 RESID 55 (K): HA 2.752 2.752 4.085 -1.333 RESID 55 (K): CA 58.567 58.567 58.834 -0.267 RESID 55 (K): CB 32.829 32.829 31.951 0.878 RESID 56 (E): N 117.867 117.867 119.472 -1.605 RESID 56 (E): HA 3.785 3.785 4.029 -0.244 RESID 56 (E): CA 60.334 60.334 59.935 0.399 RESID 56 (E): CB 28.185 28.185 28.873 -0.688 RESID 57 (Q): N 119.487 119.487 117.662 1.825 RESID 57 (Q): HA 3.788 3.788 3.914 -0.126 RESID 57 (Q): CA 58.056 58.056 57.464 0.592 RESID 57 (Q): CB 28.577 28.577 28.449 0.128 RESID 58 (M): N 118.284 118.284 120.079 -1.795 RESID 58 (M): HA 2.029 2.029 4.149 -2.120 RESID 58 (M): CA 58.862 58.862 58.974 -0.112 RESID 58 (M): CB 30.814 30.814 32.831 -2.017 RESID 59 (Q): N 116.663 116.663 119.546 -2.883 RESID 59 (Q): HA 3.578 3.578 4.065 -0.487 RESID 59 (Q): CA 59.361 59.361 58.990 0.371 RESID 59 (Q): CB 28.975 28.975 28.581 0.394 RESID 60 (A): N 119.084 119.084 120.034 -0.950 RESID 60 (A): HA 4.028 4.028 4.210 -0.182 RESID 60 (A): CA 54.245 54.245 53.825 0.419 RESID 60 (A): CB 18.161 18.161 18.057 0.104 RESID 61 (K): N 115.215 115.215 116.168 -0.953 RESID 61 (K): HA 4.517 4.517 4.657 -0.140 RESID 61 (K): CA 54.188 54.188 55.840 -1.652 RESID 61 (K): CB 33.239 33.239 33.104 0.135 RESID 62 (K): N 122.199 122.199 120.660 1.539 RESID 62 (K): HA 3.582 3.582 4.010 -0.428 RESID 62 (K): CA 61.271 61.271 60.038 1.233 RESID 62 (K): CB 33.052 33.052 31.808 1.244 RESID 63 (Q): N 117.101 117.101 115.876 1.225 RESID 63 (Q): HA 3.767 3.767 4.287 -0.520 RESID 63 (Q): CA 58.948 58.948 56.559 2.389 RESID 63 (Q): CB 27.823 27.823 28.147 -0.324 RESID 64 (E): N 119.459 119.459 117.738 1.721 RESID 64 (E): HA 4.035 4.035 4.320 -0.285 RESID 64 (E): CA 59.672 59.672 57.605 2.067 RESID 64 (E): CB 29.755 29.755 30.599 -0.844 RESID 65 (M): N 118.493 118.493 116.473 2.020 RESID 65 (M): HA 4.077 4.077 4.395 -0.318 RESID 65 (M): CA 59.488 59.488 58.151 1.337 RESID 65 (M): CB 34.335 34.335 33.291 1.044 RESID 66 (M): N 117.848 117.848 117.802 0.046 RESID 66 (M): HA 4.127 4.127 4.020 0.107 RESID 66 (M): CA 59.790 59.790 57.944 1.846 RESID 66 (M): CB 31.196 31.196 32.142 -0.947 RESID 67 (D): N 118.987 118.987 120.148 -1.161 RESID 67 (D): HA 4.283 4.283 4.349 -0.066 RESID 67 (D): CA 57.892 57.892 57.423 0.469 RESID 67 (D): CB 39.885 39.885 41.043 -1.158 RESID 68 (Y): N 119.790 119.790 113.309 6.481 RESID 68 (Y): HA 4.118 4.118 4.783 -0.665 RESID 68 (Y): CA 61.588 61.588 56.559 5.029 RESID 68 (Y): CB 37.806 37.806 38.468 -0.662 RESID 69 (Y): N 118.552 118.552 119.082 -0.530 RESID 69 (Y): HA 4.057 4.057 3.911 0.146 RESID 69 (Y): CA 62.536 62.536 59.391 3.145 RESID 69 (Y): CB 37.582 37.582 38.033 -0.451 RESID 70 (M): N 117.939 117.939 117.931 0.008 RESID 70 (M): HA 4.489 4.489 4.157 0.332 RESID 70 (M): CA 58.947 58.947 58.762 0.185 RESID 70 (M): CB 31.380 31.380 32.334 -0.954 RESID 71 (D): N 120.118 120.118 115.319 4.799 RESID 71 (D): HA 4.390 4.390 4.776 -0.386 RESID 71 (D): CA 57.730 57.730 54.373 3.357 RESID 71 (D): CB 40.050 40.050 40.910 -0.860 RESID 72 (R): N 118.091 118.091 119.082 -0.991 RESID 72 (R): HA 4.107 4.107 4.418 -0.311 RESID 72 (R): CA 58.260 58.260 57.438 0.822 RESID 72 (R): CB 31.091 31.091 31.155 -0.064 RESID 73 (Y): N 121.878 121.878 117.391 4.487 RESID 73 (Y): HA 4.178 4.178 4.755 -0.577 RESID 73 (Y): CA 61.440 61.440 54.901 6.539 RESID 73 (Y): CB 38.677 38.677 37.484 1.193 RESID 74 (K): N 119.791 119.791 122.799 -3.008 RESID 74 (K): HA 3.564 3.564 3.687 -0.123 RESID 74 (K): CA 60.621 60.621 60.543 0.078 RESID 74 (K): CB 32.225 32.225 32.230 -0.005 RESID 75 (E): N 116.140 116.140 117.371 -1.231 RESID 75 (E): HA 4.004 4.004 4.107 -0.103 RESID 75 (E): CA 59.293 59.293 58.801 0.492 RESID 75 (E): CB 29.627 29.627 28.650 0.977 RESID 76 (M): N 119.200 119.200 118.914 0.286 RESID 76 (M): HA 4.250 4.250 4.195 0.055 RESID 76 (M): CA 60.058 60.058 58.604 1.454 RESID 76 (M): CB 32.751 32.751 32.584 0.167 RESID 77 (L): N 125.191 125.191 119.046 6.145 RESID 77 (L): HA 3.703 3.703 4.025 -0.322 RESID 77 (L): CA 58.589 58.589 57.248 1.341 RESID 77 (L): CB 41.650 41.650 41.891 -0.241 RESID 78 (D): N 119.843 119.843 120.615 -0.772 RESID 78 (D): HA 4.177 4.177 4.286 -0.109 RESID 78 (D): CA 58.584 58.584 57.668 0.916 RESID 78 (D): CB 42.352 42.352 41.107 1.245 RESID 79 (A): N 117.168 117.168 120.315 -3.147 RESID 79 (A): HA 4.077 4.077 4.175 -0.098 RESID 79 (A): CA 55.317 55.317 54.310 1.007 RESID 79 (A): CB 18.335 18.335 18.613 -0.278 RESID 80 (N): N 115.882 115.882 114.178 1.704 RESID 80 (N): HA 4.416 4.416 4.951 -0.535 RESID 80 (N): CA 57.791 57.791 54.090 3.701 RESID 80 (N): CB 40.251 40.251 39.723 0.528 RESID 81 (M): N 120.945 120.945 120.035 0.910 RESID 81 (M): HA 4.129 4.129 4.356 -0.227 RESID 81 (M): CA 58.954 58.954 58.233 0.721 RESID 81 (M): CB 31.937 31.937 32.660 -0.723 RESID 82 (E): N 116.578 116.578 117.543 -0.965 RESID 82 (E): HA 3.979 3.979 4.190 -0.211 RESID 82 (E): CA 59.214 59.214 58.017 1.198 RESID 82 (E): CB 29.207 29.207 28.587 0.620 RESID 83 (D): N 119.199 119.199 121.885 -2.686 RESID 83 (D): HA 4.399 4.399 4.291 0.108 RESID 83 (D): CA 57.554 57.554 57.445 0.109 RESID 83 (D): CB 42.088 42.088 40.563 1.525 RESID 84 (Y): N 117.904 117.904 117.093 0.811 RESID 84 (Y): HA 3.931 3.931 4.506 -0.575 RESID 84 (Y): CA 63.663 63.663 60.860 2.803 RESID 84 (Y): CB 39.134 39.134 38.702 0.432 RESID 85 (I): N 116.362 116.362 120.433 -4.071 RESID 85 (I): HA 3.752 3.752 3.724 0.028 RESID 85 (I): CA 66.287 66.287 64.861 1.427 RESID 85 (I): CB 38.815 38.815 37.843 0.972 RESID 86 (E): N 117.696 117.696 116.814 0.882 RESID 86 (E): HA 3.896 3.896 4.179 -0.283 RESID 86 (E): CA 59.290 59.290 58.698 0.592 RESID 86 (E): CB 29.660 29.660 29.194 0.466 RESID 87 (N): N 113.943 113.943 116.832 -2.889 RESID 87 (N): HA 4.933 4.933 4.880 0.053 RESID 87 (N): CA 52.462 52.462 52.961 -0.499 RESID 87 (N): CB 38.847 38.847 39.717 -0.869 RESID 88 (F): N 123.733 123.733 122.940 0.793 RESID 88 (F): HA 4.141 4.141 4.214 -0.073 RESID 88 (F): CA 63.888 63.888 62.799 1.089 RESID 88 (F): CB 41.768 41.768 39.041 2.727 RESID 89 (D): N 117.257 117.257 117.679 -0.422 RESID 89 (D): HA 4.386 4.386 3.731 0.655 RESID 89 (D): CA 57.468 57.468 57.242 0.225 RESID 89 (D): CB 39.886 39.886 39.283 0.603 RESID 90 (H): N 121.385 121.385 121.423 -0.038 RESID 90 (H): HA 4.294 4.294 4.091 0.203 RESID 90 (H): CA 59.081 59.081 59.323 -0.242 RESID 90 (H): CB 29.949 29.949 29.951 -0.002 RESID 91 (Y): N 118.440 118.440 118.275 0.165 RESID 91 (Y): HA 4.192 4.192 4.531 -0.339 RESID 91 (Y): CA 59.618 59.618 60.617 -0.999 RESID 91 (Y): CB 36.860 36.860 38.075 -1.215 RESID 92 (R): N 119.028 119.028 119.561 -0.533 RESID 92 (R): HA 4.023 4.023 3.988 0.035 RESID 92 (R): CA 57.308 57.308 58.259 -0.951 RESID 92 (R): CB 29.129 29.129 29.474 -0.345 RESID 93 (A): N 120.513 120.513 118.452 2.061 RESID 93 (A): HA 4.211 4.211 4.124 0.087 RESID 93 (A): CA 53.603 53.603 54.570 -0.967 RESID 93 (A): CB 18.864 18.864 18.857 0.007 RESID 94 (T): N 108.668 108.668 110.140 -1.472 RESID 94 (T): HA 4.249 4.249 4.116 0.133 RESID 94 (T): CA 62.170 62.170 63.801 -1.631 RESID 94 (T): CB 70.164 70.164 68.992 1.172 RESID 95 (Q): N 122.873 122.873 121.847 1.026 RESID 95 (Q): HA 4.288 4.288 4.314 -0.026 RESID 95 (Q): CA 56.073 56.073 56.217 -0.144 RESID 95 (Q): CB 28.903 28.903 29.061 -0.157 N HA C CA CB H RESID 3 (N): ----- -0.443 ----- 0.748 -1.987 ----- RESID 4 (E): -4.086 -0.158 ----- -1.209 -0.099 ----- RESID 5 (N): 1.586 -0.168 ----- 2.019 -0.462 ----- RESID 6 (A): 0.752 0.011 ----- 4.407 -0.958 ----- RESID 7 (F): 1.247 -0.982 ----- 7.106 2.855 ----- RESID 8 (Y): -6.872 -0.114 ----- -1.740 0.156 ----- RESID 9 (A): 7.169 -0.147 ----- 1.695 -0.530 ----- RESID 10 (R): -0.551 -0.574 ----- 2.981 0.593 ----- RESID 11 (A): -3.488 -0.016 ----- 0.083 1.183 ----- RESID 12 (T): 1.800 -0.347 ----- 1.377 0.007 ----- RESID 13 (E): -0.050 -0.422 ----- 1.126 0.266 ----- RESID 14 (L): -0.578 -0.559 ----- 0.568 0.658 ----- RESID 15 (I): 1.300 -0.188 ----- 1.547 0.999 ----- RESID 16 (K): -0.802 -0.211 ----- 1.360 0.461 ----- RESID 17 (L): 1.887 -0.140 ----- -0.123 -0.741 ----- RESID 18 (A): 2.319 -0.591 ----- 0.107 -0.919 ----- RESID 19 (N): -1.197 -0.058 ----- 0.464 -0.567 ----- RESID 20 (Q): 3.179 -0.372 ----- 0.511 -0.539 ----- RESID 21 (Q): 2.488 -0.259 ----- -0.057 -0.492 ----- RESID 22 (N): -2.350 0.029 ----- -0.775 1.144 ----- RESID 23 (Q): 0.633 -0.210 ----- 1.248 -0.264 ----- RESID 24 (N): -2.585 -0.144 ----- -0.014 -0.239 ----- RESID 25 (T): -5.313 0.175 ----- -2.069 0.378 ----- RESID 26 (E): 1.678 -0.165 ----- 0.837 -0.120 ----- RESID 27 (I): -2.729 0.185 ----- -0.977 -0.050 ----- RESID 28 (Q): 0.518 -0.060 ----- 0.005 -0.074 ----- RESID 29 (T): 4.633 -0.057 ----- -0.250 0.138 ----- RESID 30 (G): 0.179 ----- ----- 0.084 ----- ----- RESID 31 (E): -0.705 0.131 ----- 0.146 0.129 ----- RESID 32 (V): 2.540 -0.217 ----- 0.584 -0.509 ----- RESID 33 (S): -1.838 -0.018 ----- -0.154 0.372 ----- RESID 34 (A): -2.333 0.250 ----- 0.856 0.621 ----- RESID 35 (S): -5.284 -0.897 ----- -1.103 -0.546 ----- RESID 36 (F): 4.779 0.237 ----- -3.924 -1.207 ----- RESID 37 (M): -0.612 -0.270 ----- 0.077 1.003 ----- RESID 38 (W): 0.598 -0.271 ----- 1.881 0.068 ----- RESID 39 (A): -2.922 0.093 ----- 0.358 2.693 ----- RESID 40 (L): -3.044 -1.111 ----- -0.236 -0.700 ----- RESID 41 (A): -1.403 -0.191 ----- -0.169 -0.474 ----- RESID 42 (R): 0.777 -0.493 ----- 0.928 -0.974 ----- RESID 43 (Y): 2.491 -0.282 ----- 2.091 1.132 ----- RESID 44 (N): -0.721 -0.395 ----- 0.851 -0.637 ----- RESID 45 (A): 3.021 -0.423 ----- 1.113 0.416 ----- RESID 46 (W): -2.115 -1.338 ----- 0.915 -2.245 ----- RESID 47 (F): 4.784 -1.279 ----- -0.656 -0.610 ----- RESID 48 (G): 2.108 ----- ----- 0.256 ----- ----- RESID 49 (S): 3.771 ----- ----- 1.695 0.260 ----- RESID 50 (T): -3.337 -0.648 ----- 3.062 0.020 ----- RESID 51 (S): -2.868 -0.314 ----- -1.676 -0.702 ----- RESID 52 (F): 0.602 0.165 ----- -0.007 0.136 ----- RESID 53 (E): 0.636 0.070 ----- 0.333 1.405 ----- RESID 54 (T): -5.697 -0.081 ----- -1.117 0.888 ----- RESID 55 (K): 0.880 -1.333 ----- -0.267 0.878 ----- RESID 56 (E): -1.605 -0.244 ----- 0.399 -0.688 ----- RESID 57 (Q): 1.825 -0.126 ----- 0.592 0.128 ----- RESID 58 (M): -1.795 -2.120 ----- -0.112 -2.017 ----- RESID 59 (Q): -2.883 -0.487 ----- 0.371 0.394 ----- RESID 60 (A): -0.950 -0.182 ----- 0.419 0.104 ----- RESID 61 (K): -0.953 -0.140 ----- -1.652 0.135 ----- RESID 62 (K): 1.539 -0.428 ----- 1.233 1.244 ----- RESID 63 (Q): 1.225 -0.520 ----- 2.389 -0.324 ----- RESID 64 (E): 1.721 -0.285 ----- 2.067 -0.844 ----- RESID 65 (M): 2.020 -0.318 ----- 1.337 1.044 ----- RESID 66 (M): 0.046 0.107 ----- 1.846 -0.947 ----- RESID 67 (D): -1.161 -0.066 ----- 0.469 -1.158 ----- RESID 68 (Y): 6.481 -0.665 ----- 5.029 -0.662 ----- RESID 69 (Y): -0.530 0.146 ----- 3.145 -0.451 ----- RESID 70 (M): 0.008 0.332 ----- 0.185 -0.954 ----- RESID 71 (D): 4.799 -0.386 ----- 3.357 -0.860 ----- RESID 72 (R): -0.991 -0.311 ----- 0.822 -0.064 ----- RESID 73 (Y): 4.487 -0.577 ----- 6.539 1.193 ----- RESID 74 (K): -3.008 -0.123 ----- 0.078 -0.005 ----- RESID 75 (E): -1.231 -0.103 ----- 0.492 0.977 ----- RESID 76 (M): 0.286 0.055 ----- 1.454 0.167 ----- RESID 77 (L): 6.145 -0.322 ----- 1.341 -0.241 ----- RESID 78 (D): -0.772 -0.109 ----- 0.916 1.245 ----- RESID 79 (A): -3.147 -0.098 ----- 1.007 -0.278 ----- RESID 80 (N): 1.704 -0.535 ----- 3.701 0.528 ----- RESID 81 (M): 0.910 -0.227 ----- 0.721 -0.723 ----- RESID 82 (E): -0.965 -0.211 ----- 1.198 0.620 ----- RESID 83 (D): -2.686 0.108 ----- 0.109 1.525 ----- RESID 84 (Y): 0.811 -0.575 ----- 2.803 0.432 ----- RESID 85 (I): -4.071 0.028 ----- 1.427 0.972 ----- RESID 86 (E): 0.882 -0.283 ----- 0.592 0.466 ----- RESID 87 (N): -2.889 0.053 ----- -0.499 -0.869 ----- RESID 88 (F): 0.793 -0.073 ----- 1.089 2.727 ----- RESID 89 (D): -0.422 0.655 ----- 0.225 0.603 ----- RESID 90 (H): -0.038 0.203 ----- -0.242 -0.002 ----- RESID 91 (Y): 0.165 -0.339 ----- -0.999 -1.215 ----- RESID 92 (R): -0.533 0.035 ----- -0.951 -0.345 ----- RESID 93 (A): 2.061 0.087 ----- -0.967 0.007 ----- RESID 94 (T): -1.472 0.133 ----- -1.631 1.172 ----- RESID 95 (Q): 1.026 -0.026 ----- -0.144 -0.157 ----- DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 92 Average Difference: -0.019 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 93 Average Difference: 0.249 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.796 ppm Count: 94 Average Difference: -0.713 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 92 Average Difference: -0.050 +/- 0.926 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 (N): HA 4.590 4.590 4.948 -0.358 RESID 2 (N): CA 53.554 53.554 53.486 0.068 RESID 2 (N): CB 38.650 38.650 39.930 -1.280 RESID 3 (N): HA 4.526 4.526 5.061 -0.535 RESID 3 (N): CA 53.720 53.720 52.885 0.835 RESID 3 (N): CB 38.473 38.473 41.027 -2.554 RESID 4 (E): N 121.638 121.638 122.641 -1.003 RESID 4 (E): HA 4.086 4.086 4.201 -0.115 RESID 4 (E): CA 57.656 57.656 58.486 -0.830 RESID 4 (E): CB 29.649 29.649 30.211 -0.562 RESID 5 (N): N 118.543 118.543 117.553 0.990 RESID 5 (N): HA 4.531 4.531 4.677 -0.146 RESID 5 (N): CA 55.114 55.114 53.264 1.850 RESID 5 (N): CB 38.417 38.417 38.950 -0.533 RESID 6 (A): N 123.531 123.531 122.489 1.042 RESID 6 (A): HA 4.057 4.057 3.979 0.078 RESID 6 (A): CA 55.266 55.266 50.113 5.153 RESID 6 (A): CB 18.099 18.099 19.756 -1.657 RESID 7 (F): N 119.588 119.588 119.023 0.565 RESID 7 (F): HA 3.777 3.777 4.500 -0.723 RESID 7 (F): CA 61.179 61.179 54.459 6.720 RESID 7 (F): CB 38.947 38.947 35.815 3.132 RESID 8 (Y): N 116.300 116.300 122.759 -6.459 RESID 8 (Y): HA 4.007 4.007 4.151 -0.144 RESID 8 (Y): CA 61.117 61.117 62.414 -1.297 RESID 8 (Y): CB 37.370 37.370 36.880 0.490 RESID 9 (A): N 124.516 124.516 118.568 5.948 RESID 9 (A): HA 4.074 4.074 4.274 -0.200 RESID 9 (A): CA 55.415 55.415 53.599 1.816 RESID 9 (A): CB 17.797 17.797 18.151 -0.354 RESID 10 (R): N 118.255 118.255 118.734 -0.479 RESID 10 (R): HA 3.857 3.857 4.360 -0.503 RESID 10 (R): CA 60.070 60.070 58.070 2.000 RESID 10 (R): CB 31.179 31.179 31.089 0.090 RESID 11 (A): N 119.258 119.258 122.637 -3.379 RESID 11 (A): HA 4.079 4.079 4.071 0.008 RESID 11 (A): CA 55.152 55.152 55.050 0.102 RESID 11 (A): CB 19.072 19.072 17.971 1.101 RESID 12 (T): N 114.669 114.669 112.871 1.798 RESID 12 (T): HA 3.761 3.761 4.022 -0.261 RESID 12 (T): CA 67.028 67.028 66.057 0.971 RESID 12 (T): CB 68.661 68.661 68.630 0.031 RESID 13 (E): N 120.838 120.838 121.156 -0.318 RESID 13 (E): HA 3.782 3.782 4.185 -0.403 RESID 13 (E): CA 59.781 59.781 58.949 0.832 RESID 13 (E): CB 29.713 29.713 29.607 0.106 RESID 14 (L): N 119.831 119.831 120.755 -0.924 RESID 14 (L): HA 3.616 3.616 4.198 -0.582 RESID 14 (L): CA 58.363 58.363 57.899 0.464 RESID 14 (L): CB 42.109 42.109 41.372 0.737 RESID 15 (I): N 119.150 119.150 118.086 1.064 RESID 15 (I): HA 3.376 3.376 3.468 -0.092 RESID 15 (I): CA 66.274 66.274 64.944 1.330 RESID 15 (I): CB 38.343 38.343 37.429 0.914 RESID 16 (K): N 118.734 118.734 120.220 -1.486 RESID 16 (K): HA 3.808 3.808 4.003 -0.195 RESID 16 (K): CA 59.950 59.950 59.084 0.866 RESID 16 (K): CB 32.109 32.109 32.012 0.097 RESID 17 (L): N 121.376 121.376 119.675 1.701 RESID 17 (L): HA 4.017 4.017 4.167 -0.150 RESID 17 (L): CA 57.733 57.733 57.619 0.114 RESID 17 (L): CB 40.385 40.385 41.195 -0.810 RESID 18 (A): N 123.298 123.298 120.378 2.920 RESID 18 (A): HA 3.547 3.547 4.062 -0.515 RESID 18 (A): CA 55.031 55.031 54.828 0.202 RESID 18 (A): CB 17.716 17.716 18.431 -0.715 RESID 19 (N): N 114.581 114.581 115.093 -0.512 RESID 19 (N): HA 4.504 4.504 4.589 -0.085 RESID 19 (N): CA 55.633 55.633 55.444 0.189 RESID 19 (N): CB 37.683 37.683 38.596 -0.913 RESID 20 (Q): N 122.054 122.054 119.060 2.994 RESID 20 (Q): HA 3.959 3.959 4.187 -0.228 RESID 20 (Q): CA 58.913 58.913 58.347 0.566 RESID 20 (Q): CB 28.293 28.293 28.629 -0.336 RESID 21 (Q): N 120.962 120.962 117.358 3.604 RESID 21 (Q): HA 3.863 3.863 4.237 -0.374 RESID 21 (Q): CA 58.371 58.371 57.912 0.459 RESID 21 (Q): CB 27.603 27.603 28.251 -0.648 RESID 22 (N): N 114.486 114.486 117.314 -2.828 RESID 22 (N): HA 4.550 4.550 4.654 -0.104 RESID 22 (N): CA 53.545 53.545 53.817 -0.272 RESID 22 (N): CB 39.752 39.752 38.731 1.021 RESID 23 (Q): N 117.002 117.002 119.056 -2.054 RESID 23 (Q): HA 4.121 4.121 4.310 -0.189 RESID 23 (Q): CA 56.336 56.336 55.063 1.273 RESID 23 (Q): CB 28.367 28.367 26.494 1.873 RESID 24 (N): N 117.868 117.868 118.170 -0.302 RESID 24 (N): HA 4.554 4.554 4.891 -0.337 RESID 24 (N): CA 53.550 53.550 53.126 0.424 RESID 24 (N): CB 38.856 38.856 40.269 -1.413 RESID 25 (T): N 115.612 115.612 114.874 0.738 RESID 25 (T): HA 4.193 4.193 4.420 -0.227 RESID 25 (T): CA 63.026 63.026 62.978 0.048 RESID 25 (T): CB 69.388 69.388 69.446 -0.058 RESID 26 (E): N 119.600 119.600 119.989 -0.389 RESID 26 (E): HA 4.213 4.213 4.309 -0.096 RESID 26 (E): CA 56.803 56.803 56.587 0.216 RESID 26 (E): CB 29.566 29.566 29.483 0.083 RESID 27 (I): N 118.383 118.383 120.139 -1.756 RESID 27 (I): HA 4.320 4.320 4.222 0.098 RESID 27 (I): CA 59.638 59.638 59.980 -0.342 RESID 27 (I): CB 39.531 39.531 39.328 0.203 RESID 28 (Q): N 122.321 122.321 123.227 -0.906 RESID 28 (Q): HA 4.593 4.593 4.464 0.129 RESID 28 (Q): CA 54.684 54.684 55.601 -0.917 RESID 28 (Q): CB 30.183 30.183 29.433 0.750 RESID 29 (T): N 119.517 119.517 118.648 0.869 RESID 29 (T): HA 3.916 3.916 4.022 -0.106 RESID 29 (T): CA 65.895 65.895 66.576 -0.681 RESID 29 (T): CB 68.708 68.708 68.643 0.065 RESID 30 (G): N 109.285 109.285 107.902 1.383 RESID 30 (G): CA 47.126 47.126 46.102 1.024 RESID 31 (E): N 120.940 120.940 121.633 -0.693 RESID 31 (E): HA 4.259 4.259 4.233 0.026 RESID 31 (E): CA 59.424 59.424 58.365 1.059 RESID 31 (E): CB 29.410 29.410 29.386 0.024 RESID 32 (V): N 122.718 122.718 119.635 3.083 RESID 32 (V): HA 3.568 3.568 3.912 -0.344 RESID 32 (V): CA 66.122 66.122 64.945 1.177 RESID 32 (V): CB 31.157 31.157 32.029 -0.872 RESID 33 (S): N 114.886 114.886 116.975 -2.089 RESID 33 (S): HA 4.112 4.112 4.110 0.002 RESID 33 (S): CA 62.119 62.119 61.987 0.132 RESID 33 (S): CB 63.293 63.293 62.980 0.312 RESID 34 (A): N 121.240 121.240 123.047 -1.807 RESID 34 (A): HA 4.505 4.505 4.222 0.283 RESID 34 (A): CA 55.790 55.790 55.128 0.662 RESID 34 (A): CB 18.845 18.845 18.346 0.498 RESID 35 (S): N 111.131 111.131 115.828 -4.697 RESID 35 (S): HA 3.420 3.420 4.346 -0.926 RESID 35 (S): CA 61.316 61.316 62.285 -0.969 RESID 35 (S): CB 62.547 62.547 63.083 -0.536 RESID 36 (F): N 127.676 127.676 123.302 4.374 RESID 36 (F): HA 4.490 4.490 4.247 0.243 RESID 36 (F): CA 57.592 57.592 61.471 -3.879 RESID 36 (F): CB 38.111 38.111 39.409 -1.298 RESID 37 (M): N 119.851 119.851 120.063 -0.212 RESID 37 (M): HA 3.859 3.859 4.117 -0.258 RESID 37 (M): CA 59.444 59.444 59.511 -0.067 RESID 37 (M): CB 33.517 33.517 32.770 0.746 RESID 38 (W): N 121.153 121.153 121.126 0.027 RESID 38 (W): HA 3.981 3.981 4.225 -0.244 RESID 38 (W): CA 62.129 62.129 60.269 1.861 RESID 38 (W): CB 29.930 29.930 29.807 0.123 RESID 39 (A): N 119.518 119.518 122.190 -2.672 RESID 39 (A): HA 3.880 3.880 3.753 0.127 RESID 39 (A): CA 55.231 55.231 54.749 0.482 RESID 39 (A): CB 20.477 20.477 17.803 2.674 RESID 40 (L): N 116.794 116.794 119.885 -3.091 RESID 40 (L): HA 2.741 2.741 3.901 -1.160 RESID 40 (L): CA 56.979 56.979 57.041 -0.062 RESID 40 (L): CB 40.563 40.563 41.296 -0.733 RESID 41 (A): N 120.249 120.249 121.894 -1.645 RESID 41 (A): HA 3.663 3.663 3.853 -0.190 RESID 41 (A): CA 54.943 54.943 55.132 -0.189 RESID 41 (A): CB 17.512 17.512 18.024 -0.512 RESID 42 (R): N 118.787 118.787 117.996 0.791 RESID 42 (R): HA 3.315 3.315 3.808 -0.493 RESID 42 (R): CA 60.027 60.027 58.995 1.032 RESID 42 (R): CB 29.084 29.084 30.014 -0.930 RESID 43 (Y): N 122.429 122.429 119.901 2.528 RESID 43 (Y): HA 3.956 3.956 4.287 -0.331 RESID 43 (Y): CA 63.225 63.225 61.283 1.942 RESID 43 (Y): CB 39.819 39.819 38.631 1.188 RESID 44 (N): N 116.736 116.736 117.289 -0.553 RESID 44 (N): HA 4.170 4.170 4.612 -0.442 RESID 44 (N): CA 56.267 56.267 55.200 1.067 RESID 44 (N): CB 37.894 37.894 38.601 -0.707 RESID 45 (A): N 124.950 124.950 123.097 1.853 RESID 45 (A): HA 3.862 3.862 4.242 -0.380 RESID 45 (A): CA 55.465 55.465 54.837 0.627 RESID 45 (A): CB 18.587 18.587 18.127 0.460 RESID 46 (W): N 119.686 119.686 121.260 -1.574 RESID 46 (W): HA 2.849 2.849 4.220 -1.371 RESID 46 (W): CA 60.783 60.783 58.978 1.804 RESID 46 (W): CB 26.470 26.470 28.523 -2.053 RESID 47 (F): N 121.090 121.090 117.122 3.968 RESID 47 (F): HA 2.939 2.939 4.320 -1.381 RESID 47 (F): CA 59.116 59.116 59.619 -0.503 RESID 47 (F): CB 38.212 38.212 38.355 -0.142 RESID 48 (G): N 109.386 109.386 107.884 1.502 RESID 48 (G): CA 47.209 47.209 47.268 -0.059 RESID 49 (S): N 118.098 118.098 114.979 3.119 RESID 49 (S): CA 62.016 62.016 60.573 1.443 RESID 49 (S): CB 63.411 63.411 63.226 0.185 RESID 50 (T): N 110.801 110.801 111.017 -0.216 RESID 50 (T): HA 3.851 3.851 4.485 -0.634 RESID 50 (T): CA 63.914 63.914 62.616 1.298 RESID 50 (T): CB 69.676 69.676 69.398 0.278 RESID 51 (S): N 115.249 115.249 117.295 -2.046 RESID 51 (S): HA 3.990 3.990 4.358 -0.368 RESID 51 (S): CA 59.360 59.360 61.126 -1.766 RESID 51 (S): CB 63.142 63.142 63.985 -0.843 RESID 52 (F): N 118.004 118.004 115.393 2.611 RESID 52 (F): HA 4.861 4.861 4.685 0.176 RESID 52 (F): CA 57.045 57.045 57.282 -0.237 RESID 52 (F): CB 42.165 42.165 41.937 0.228 RESID 53 (E): N 119.224 119.224 118.790 0.434 RESID 53 (E): HA 4.415 4.415 4.431 -0.016 RESID 53 (E): CA 57.653 57.653 56.614 1.038 RESID 53 (E): CB 31.679 31.679 30.520 1.159 RESID 54 (T): N 105.230 105.230 111.924 -6.694 RESID 54 (T): HA 4.529 4.529 4.532 -0.003 RESID 54 (T): CA 58.360 58.360 60.093 -1.733 RESID 54 (T): CB 73.366 73.366 71.352 2.014 RESID 55 (K): N 122.509 122.509 123.230 -0.721 RESID 55 (K): HA 2.752 2.752 4.023 -1.271 RESID 55 (K): CA 58.567 58.567 59.258 -0.691 RESID 55 (K): CB 32.829 32.829 31.441 1.388 RESID 56 (E): N 117.867 117.867 119.336 -1.469 RESID 56 (E): HA 3.785 3.785 3.992 -0.207 RESID 56 (E): CA 60.334 60.334 59.992 0.342 RESID 56 (E): CB 28.185 28.185 28.892 -0.707 RESID 57 (Q): N 119.487 119.487 117.521 1.966 RESID 57 (Q): HA 3.788 3.788 3.797 -0.009 RESID 57 (Q): CA 58.056 58.056 57.528 0.528 RESID 57 (Q): CB 28.577 28.577 28.198 0.379 RESID 58 (M): N 118.284 118.284 119.392 -1.108 RESID 58 (M): HA 2.029 2.029 4.291 -2.262 RESID 58 (M): CA 58.862 58.862 58.686 0.176 RESID 58 (M): CB 30.814 30.814 32.898 -2.084 RESID 59 (Q): N 116.663 116.663 119.925 -3.262 RESID 59 (Q): HA 3.578 3.578 4.063 -0.485 RESID 59 (Q): CA 59.361 59.361 58.999 0.362 RESID 59 (Q): CB 28.975 28.975 28.720 0.255 RESID 60 (A): N 119.084 119.084 119.730 -0.646 RESID 60 (A): HA 4.028 4.028 4.247 -0.219 RESID 60 (A): CA 54.245 54.245 53.954 0.291 RESID 60 (A): CB 18.161 18.161 18.463 -0.302 RESID 61 (K): N 115.215 115.215 116.711 -1.496 RESID 61 (K): HA 4.517 4.517 4.607 -0.090 RESID 61 (K): CA 54.188 54.188 55.466 -1.278 RESID 61 (K): CB 33.239 33.239 32.531 0.708 RESID 62 (K): N 122.199 122.199 120.605 1.594 RESID 62 (K): HA 3.582 3.582 3.994 -0.412 RESID 62 (K): CA 61.271 61.271 59.840 1.431 RESID 62 (K): CB 33.052 33.052 31.532 1.520 RESID 63 (Q): N 117.101 117.101 117.653 -0.552 RESID 63 (Q): HA 3.767 3.767 4.113 -0.346 RESID 63 (Q): CA 58.948 58.948 58.107 0.841 RESID 63 (Q): CB 27.823 27.823 28.013 -0.190 RESID 64 (E): N 119.459 119.459 117.941 1.518 RESID 64 (E): HA 4.035 4.035 4.212 -0.177 RESID 64 (E): CA 59.672 59.672 58.874 0.798 RESID 64 (E): CB 29.755 29.755 29.852 -0.097 RESID 65 (M): N 118.493 118.493 117.448 1.045 RESID 65 (M): HA 4.077 4.077 4.199 -0.122 RESID 65 (M): CA 59.488 59.488 58.477 1.011 RESID 65 (M): CB 34.335 34.335 32.661 1.674 RESID 66 (M): N 117.848 117.848 115.931 1.917 RESID 66 (M): HA 4.127 4.127 4.213 -0.086 RESID 66 (M): CA 59.790 59.790 56.816 2.974 RESID 66 (M): CB 31.196 31.196 32.059 -0.863 RESID 67 (D): N 118.987 118.987 120.651 -1.664 RESID 67 (D): HA 4.283 4.283 4.507 -0.224 RESID 67 (D): CA 57.892 57.892 56.051 1.841 RESID 67 (D): CB 39.885 39.885 41.711 -1.826 RESID 68 (Y): N 119.790 119.790 114.453 5.337 RESID 68 (Y): HA 4.118 4.118 4.810 -0.692 RESID 68 (Y): CA 61.588 61.588 57.051 4.537 RESID 68 (Y): CB 37.806 37.806 39.008 -1.202 RESID 69 (Y): N 118.552 118.552 120.407 -1.855 RESID 69 (Y): HA 4.057 4.057 3.731 0.326 RESID 69 (Y): CA 62.536 62.536 60.143 2.393 RESID 69 (Y): CB 37.582 37.582 37.667 -0.085 RESID 70 (M): N 117.939 117.939 117.081 0.858 RESID 70 (M): HA 4.489 4.489 4.140 0.349 RESID 70 (M): CA 58.947 58.947 58.290 0.657 RESID 70 (M): CB 31.380 31.380 32.503 -1.123 RESID 71 (D): N 120.118 120.118 118.346 1.772 RESID 71 (D): HA 4.390 4.390 4.790 -0.400 RESID 71 (D): CA 57.730 57.730 54.621 3.109 RESID 71 (D): CB 40.050 40.050 40.080 -0.029 RESID 72 (R): N 118.091 118.091 119.790 -1.699 RESID 72 (R): HA 4.107 4.107 4.597 -0.490 RESID 72 (R): CA 58.260 58.260 56.231 2.029 RESID 72 (R): CB 31.091 31.091 31.874 -0.783 RESID 73 (Y): N 121.878 121.878 118.820 3.058 RESID 73 (Y): HA 4.178 4.178 4.692 -0.514 RESID 73 (Y): CA 61.440 61.440 55.087 6.353 RESID 73 (Y): CB 38.677 38.677 37.539 1.138 RESID 74 (K): N 119.791 119.791 122.605 -2.814 RESID 74 (K): HA 3.564 3.564 3.664 -0.100 RESID 74 (K): CA 60.621 60.621 60.145 0.476 RESID 74 (K): CB 32.225 32.225 32.237 -0.012 RESID 75 (E): N 116.140 116.140 117.045 -0.905 RESID 75 (E): HA 4.004 4.004 4.120 -0.116 RESID 75 (E): CA 59.293 59.293 58.703 0.590 RESID 75 (E): CB 29.627 29.627 28.741 0.886 RESID 76 (M): N 119.200 119.200 117.750 1.450 RESID 76 (M): HA 4.250 4.250 4.361 -0.111 RESID 76 (M): CA 60.058 60.058 57.812 2.246 RESID 76 (M): CB 32.751 32.751 32.640 0.111 RESID 77 (L): N 125.191 125.191 119.789 5.402 RESID 77 (L): HA 3.703 3.703 4.094 -0.391 RESID 77 (L): CA 58.589 58.589 57.124 1.465 RESID 77 (L): CB 41.650 41.650 42.134 -0.484 RESID 78 (D): N 119.843 119.843 120.674 -0.831 RESID 78 (D): HA 4.177 4.177 4.283 -0.106 RESID 78 (D): CA 58.584 58.584 57.371 1.213 RESID 78 (D): CB 42.352 42.352 40.754 1.598 RESID 79 (A): N 117.168 117.168 120.238 -3.070 RESID 79 (A): HA 4.077 4.077 4.149 -0.072 RESID 79 (A): CA 55.317 55.317 54.226 1.091 RESID 79 (A): CB 18.335 18.335 18.767 -0.433 RESID 80 (N): N 115.882 115.882 114.090 1.792 RESID 80 (N): HA 4.416 4.416 4.934 -0.518 RESID 80 (N): CA 57.791 57.791 53.438 4.353 RESID 80 (N): CB 40.251 40.251 40.038 0.213 RESID 81 (M): N 120.945 120.945 119.939 1.006 RESID 81 (M): HA 4.129 4.129 4.396 -0.267 RESID 81 (M): CA 58.954 58.954 57.092 1.862 RESID 81 (M): CB 31.937 31.937 31.955 -0.018 RESID 82 (E): N 116.578 116.578 118.203 -1.625 RESID 82 (E): HA 3.979 3.979 4.282 -0.303 RESID 82 (E): CA 59.214 59.214 56.499 2.715 RESID 82 (E): CB 29.207 29.207 29.401 -0.194 RESID 83 (D): N 119.199 119.199 121.365 -2.166 RESID 83 (D): HA 4.399 4.399 4.572 -0.173 RESID 83 (D): CA 57.554 57.554 56.770 0.784 RESID 83 (D): CB 42.088 42.088 40.917 1.171 RESID 84 (Y): N 117.904 117.904 117.757 0.147 RESID 84 (Y): HA 3.931 3.931 4.423 -0.492 RESID 84 (Y): CA 63.663 63.663 60.083 3.580 RESID 84 (Y): CB 39.134 39.134 36.521 2.613 RESID 85 (I): N 116.362 116.362 118.272 -1.910 RESID 85 (I): HA 3.752 3.752 3.945 -0.193 RESID 85 (I): CA 66.287 66.287 63.309 2.978 RESID 85 (I): CB 38.815 38.815 38.650 0.165 RESID 86 (E): N 117.696 117.696 118.661 -0.965 RESID 86 (E): HA 3.896 3.896 4.156 -0.260 RESID 86 (E): CA 59.290 59.290 58.865 0.425 RESID 86 (E): CB 29.660 29.660 29.238 0.423 RESID 87 (N): N 113.943 113.943 115.769 -1.826 RESID 87 (N): HA 4.933 4.933 4.815 0.118 RESID 87 (N): CA 52.462 52.462 54.051 -1.589 RESID 87 (N): CB 38.847 38.847 39.756 -0.909 RESID 88 (F): N 123.733 123.733 122.968 0.765 RESID 88 (F): HA 4.141 4.141 4.347 -0.206 RESID 88 (F): CA 63.888 63.888 62.363 1.525 RESID 88 (F): CB 41.768 41.768 39.275 2.493 RESID 89 (D): N 117.257 117.257 117.141 0.116 RESID 89 (D): HA 4.386 4.386 4.162 0.224 RESID 89 (D): CA 57.468 57.468 57.511 -0.043 RESID 89 (D): CB 39.886 39.886 40.572 -0.686 RESID 90 (H): N 121.385 121.385 118.400 2.985 RESID 90 (H): HA 4.294 4.294 4.307 -0.013 RESID 90 (H): CA 59.081 59.081 59.141 -0.060 RESID 90 (H): CB 29.949 29.949 30.561 -0.612 RESID 91 (Y): N 118.440 118.440 120.266 -1.826 RESID 91 (Y): HA 4.192 4.192 4.565 -0.373 RESID 91 (Y): CA 59.618 59.618 61.146 -1.528 RESID 91 (Y): CB 36.860 36.860 38.179 -1.319 RESID 92 (R): N 119.028 119.028 118.487 0.541 RESID 92 (R): HA 4.023 4.023 3.931 0.092 RESID 92 (R): CA 57.308 57.308 58.002 -0.694 RESID 92 (R): CB 29.129 29.129 29.472 -0.343 RESID 93 (A): N 120.513 120.513 119.700 0.813 RESID 93 (A): HA 4.211 4.211 4.268 -0.057 RESID 93 (A): CA 53.603 53.603 53.513 0.090 RESID 93 (A): CB 18.864 18.864 19.930 -1.066 RESID 94 (T): N 108.668 108.668 110.434 -1.766 RESID 94 (T): HA 4.249 4.249 4.219 0.030 RESID 94 (T): CA 62.170 62.170 61.886 0.284 RESID 94 (T): CB 70.164 70.164 69.204 0.961 RESID 95 (Q): N 122.873 122.873 121.824 1.049 RESID 95 (Q): HA 4.288 4.288 4.220 0.068 RESID 95 (Q): CA 56.073 56.073 56.514 -0.441 RESID 95 (Q): CB 28.903 28.903 29.350 -0.447 N HA C CA CB H RESID 3 (N): ----- -0.535 ----- 0.835 -2.554 ----- RESID 4 (E): -1.003 -0.115 ----- -0.830 -0.562 ----- RESID 5 (N): 0.990 -0.146 ----- 1.850 -0.533 ----- RESID 6 (A): 1.042 0.078 ----- 5.153 -1.657 ----- RESID 7 (F): 0.565 -0.723 ----- 6.720 3.132 ----- RESID 8 (Y): -6.459 -0.144 ----- -1.297 0.490 ----- RESID 9 (A): 5.948 -0.200 ----- 1.816 -0.354 ----- RESID 10 (R): -0.479 -0.503 ----- 2.000 0.090 ----- RESID 11 (A): -3.379 0.008 ----- 0.102 1.101 ----- RESID 12 (T): 1.798 -0.261 ----- 0.971 0.031 ----- RESID 13 (E): -0.318 -0.403 ----- 0.832 0.106 ----- RESID 14 (L): -0.924 -0.582 ----- 0.464 0.737 ----- RESID 15 (I): 1.064 -0.092 ----- 1.330 0.914 ----- RESID 16 (K): -1.486 -0.195 ----- 0.866 0.097 ----- RESID 17 (L): 1.701 -0.150 ----- 0.114 -0.810 ----- RESID 18 (A): 2.920 -0.515 ----- 0.202 -0.715 ----- RESID 19 (N): -0.512 -0.085 ----- 0.189 -0.913 ----- RESID 20 (Q): 2.994 -0.228 ----- 0.566 -0.336 ----- RESID 21 (Q): 3.604 -0.374 ----- 0.459 -0.648 ----- RESID 22 (N): -2.828 -0.104 ----- -0.272 1.021 ----- RESID 23 (Q): -2.054 -0.189 ----- 1.273 1.873 ----- RESID 24 (N): -0.302 -0.337 ----- 0.424 -1.413 ----- RESID 25 (T): 0.738 -0.227 ----- 0.048 -0.058 ----- RESID 26 (E): -0.389 -0.096 ----- 0.216 0.083 ----- RESID 27 (I): -1.756 0.098 ----- -0.342 0.203 ----- RESID 28 (Q): -0.906 0.129 ----- -0.917 0.750 ----- RESID 29 (T): 0.869 -0.106 ----- -0.681 0.065 ----- RESID 30 (G): 1.383 ----- ----- 1.024 ----- ----- RESID 31 (E): -0.693 0.026 ----- 1.059 0.024 ----- RESID 32 (V): 3.083 -0.344 ----- 1.177 -0.872 ----- RESID 33 (S): -2.089 0.002 ----- 0.132 0.312 ----- RESID 34 (A): -1.807 0.283 ----- 0.662 0.498 ----- RESID 35 (S): -4.697 -0.926 ----- -0.969 -0.536 ----- RESID 36 (F): 4.374 0.243 ----- -3.879 -1.298 ----- RESID 37 (M): -0.212 -0.258 ----- -0.067 0.746 ----- RESID 38 (W): 0.027 -0.244 ----- 1.861 0.123 ----- RESID 39 (A): -2.672 0.127 ----- 0.482 2.674 ----- RESID 40 (L): -3.091 -1.160 ----- -0.062 -0.733 ----- RESID 41 (A): -1.645 -0.190 ----- -0.189 -0.512 ----- RESID 42 (R): 0.791 -0.493 ----- 1.032 -0.930 ----- RESID 43 (Y): 2.528 -0.331 ----- 1.942 1.188 ----- RESID 44 (N): -0.553 -0.442 ----- 1.067 -0.707 ----- RESID 45 (A): 1.853 -0.380 ----- 0.627 0.460 ----- RESID 46 (W): -1.574 -1.371 ----- 1.804 -2.053 ----- RESID 47 (F): 3.968 -1.381 ----- -0.503 -0.142 ----- RESID 48 (G): 1.502 ----- ----- -0.059 ----- ----- RESID 49 (S): 3.119 ----- ----- 1.443 0.185 ----- RESID 50 (T): -0.216 -0.634 ----- 1.298 0.278 ----- RESID 51 (S): -2.046 -0.368 ----- -1.766 -0.843 ----- RESID 52 (F): 2.611 0.176 ----- -0.237 0.228 ----- RESID 53 (E): 0.434 -0.016 ----- 1.038 1.159 ----- RESID 54 (T): -6.694 -0.003 ----- -1.733 2.014 ----- RESID 55 (K): -0.721 -1.271 ----- -0.691 1.388 ----- RESID 56 (E): -1.469 -0.207 ----- 0.342 -0.707 ----- RESID 57 (Q): 1.966 -0.009 ----- 0.528 0.379 ----- RESID 58 (M): -1.108 -2.262 ----- 0.176 -2.084 ----- RESID 59 (Q): -3.262 -0.485 ----- 0.362 0.255 ----- RESID 60 (A): -0.646 -0.219 ----- 0.291 -0.302 ----- RESID 61 (K): -1.496 -0.090 ----- -1.278 0.708 ----- RESID 62 (K): 1.594 -0.412 ----- 1.431 1.520 ----- RESID 63 (Q): -0.552 -0.346 ----- 0.841 -0.190 ----- RESID 64 (E): 1.518 -0.177 ----- 0.798 -0.097 ----- RESID 65 (M): 1.045 -0.122 ----- 1.011 1.674 ----- RESID 66 (M): 1.917 -0.086 ----- 2.974 -0.863 ----- RESID 67 (D): -1.664 -0.224 ----- 1.841 -1.826 ----- RESID 68 (Y): 5.337 -0.692 ----- 4.537 -1.202 ----- RESID 69 (Y): -1.855 0.326 ----- 2.393 -0.085 ----- RESID 70 (M): 0.858 0.349 ----- 0.657 -1.123 ----- RESID 71 (D): 1.772 -0.400 ----- 3.109 -0.029 ----- RESID 72 (R): -1.699 -0.490 ----- 2.029 -0.783 ----- RESID 73 (Y): 3.058 -0.514 ----- 6.353 1.138 ----- RESID 74 (K): -2.814 -0.100 ----- 0.476 -0.012 ----- RESID 75 (E): -0.905 -0.116 ----- 0.590 0.886 ----- RESID 76 (M): 1.450 -0.111 ----- 2.246 0.111 ----- RESID 77 (L): 5.402 -0.391 ----- 1.465 -0.484 ----- RESID 78 (D): -0.831 -0.106 ----- 1.213 1.598 ----- RESID 79 (A): -3.070 -0.072 ----- 1.091 -0.433 ----- RESID 80 (N): 1.792 -0.518 ----- 4.353 0.213 ----- RESID 81 (M): 1.006 -0.267 ----- 1.862 -0.018 ----- RESID 82 (E): -1.625 -0.303 ----- 2.715 -0.194 ----- RESID 83 (D): -2.166 -0.173 ----- 0.784 1.171 ----- RESID 84 (Y): 0.147 -0.492 ----- 3.580 2.613 ----- RESID 85 (I): -1.910 -0.193 ----- 2.978 0.165 ----- RESID 86 (E): -0.965 -0.260 ----- 0.425 0.423 ----- RESID 87 (N): -1.826 0.118 ----- -1.589 -0.909 ----- RESID 88 (F): 0.765 -0.206 ----- 1.525 2.493 ----- RESID 89 (D): 0.116 0.224 ----- -0.043 -0.686 ----- RESID 90 (H): 2.985 -0.013 ----- -0.060 -0.612 ----- RESID 91 (Y): -1.826 -0.373 ----- -1.528 -1.319 ----- RESID 92 (R): 0.541 0.092 ----- -0.694 -0.343 ----- RESID 93 (A): 0.813 -0.057 ----- 0.090 -1.066 ----- RESID 94 (T): -1.766 0.030 ----- 0.284 0.961 ----- RESID 95 (Q): 1.049 0.068 ----- -0.441 -0.447 ----- DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 92 Average Difference: -0.001 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 93 Average Difference: 0.269 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.814 ppm Count: 94 Average Difference: -0.834 +/- 1.620 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 92 Average Difference: -0.022 +/- 1.073 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 (N): HA 4.590 4.590 4.622 -0.032 RESID 2 (N): CA 53.554 53.554 53.731 -0.177 RESID 2 (N): CB 38.650 38.650 39.038 -0.387 RESID 3 (N): HA 4.526 4.526 4.879 -0.353 RESID 3 (N): CA 53.720 53.720 52.995 0.725 RESID 3 (N): CB 38.473 38.473 40.408 -1.935 RESID 4 (E): N 121.638 121.638 124.871 -3.233 RESID 4 (E): HA 4.086 4.086 4.385 -0.299 RESID 4 (E): CA 57.656 57.656 55.151 2.505 RESID 4 (E): CB 29.649 29.649 28.241 1.408 RESID 5 (N): N 118.543 118.543 117.495 1.048 RESID 5 (N): HA 4.531 4.531 4.442 0.089 RESID 5 (N): CA 55.114 55.114 53.570 1.544 RESID 5 (N): CB 38.417 38.417 38.550 -0.133 RESID 6 (A): N 123.531 123.531 119.284 4.247 RESID 6 (A): HA 4.057 4.057 4.251 -0.194 RESID 6 (A): CA 55.266 55.266 51.500 3.766 RESID 6 (A): CB 18.099 18.099 19.921 -1.822 RESID 7 (F): N 119.588 119.588 117.403 2.185 RESID 7 (F): HA 3.777 3.777 4.889 -1.112 RESID 7 (F): CA 61.179 61.179 54.210 6.969 RESID 7 (F): CB 38.947 38.947 36.335 2.612 RESID 8 (Y): N 116.300 116.300 123.421 -7.121 RESID 8 (Y): HA 4.007 4.007 4.102 -0.095 RESID 8 (Y): CA 61.117 61.117 63.249 -2.132 RESID 8 (Y): CB 37.370 37.370 37.589 -0.219 RESID 9 (A): N 124.516 124.516 117.157 7.359 RESID 9 (A): HA 4.074 4.074 4.204 -0.130 RESID 9 (A): CA 55.415 55.415 53.891 1.524 RESID 9 (A): CB 17.797 17.797 18.534 -0.737 RESID 10 (R): N 118.255 118.255 117.713 0.542 RESID 10 (R): HA 3.857 3.857 4.517 -0.660 RESID 10 (R): CA 60.070 60.070 57.532 2.538 RESID 10 (R): CB 31.179 31.179 31.314 -0.135 RESID 11 (A): N 119.258 119.258 122.792 -3.534 RESID 11 (A): HA 4.079 4.079 4.063 0.016 RESID 11 (A): CA 55.152 55.152 55.126 0.026 RESID 11 (A): CB 19.072 19.072 17.885 1.187 RESID 12 (T): N 114.669 114.669 112.841 1.828 RESID 12 (T): HA 3.761 3.761 4.084 -0.323 RESID 12 (T): CA 67.028 67.028 65.758 1.270 RESID 12 (T): CB 68.661 68.661 68.703 -0.041 RESID 13 (E): N 120.838 120.838 120.077 0.761 RESID 13 (E): HA 3.782 3.782 4.232 -0.450 RESID 13 (E): CA 59.781 59.781 58.298 1.483 RESID 13 (E): CB 29.713 29.713 29.434 0.279 RESID 14 (L): N 119.831 119.831 120.317 -0.486 RESID 14 (L): HA 3.616 3.616 4.207 -0.591 RESID 14 (L): CA 58.363 58.363 57.491 0.872 RESID 14 (L): CB 42.109 42.109 41.691 0.418 RESID 15 (I): N 119.150 119.150 117.767 1.383 RESID 15 (I): HA 3.376 3.376 3.569 -0.193 RESID 15 (I): CA 66.274 66.274 64.529 1.745 RESID 15 (I): CB 38.343 38.343 37.248 1.095 RESID 16 (K): N 118.734 118.734 119.344 -0.610 RESID 16 (K): HA 3.808 3.808 4.023 -0.215 RESID 16 (K): CA 59.950 59.950 58.907 1.043 RESID 16 (K): CB 32.109 32.109 31.757 0.352 RESID 17 (L): N 121.376 121.376 119.675 1.701 RESID 17 (L): HA 4.017 4.017 4.230 -0.213 RESID 17 (L): CA 57.733 57.733 57.411 0.322 RESID 17 (L): CB 40.385 40.385 41.130 -0.745 RESID 18 (A): N 123.298 123.298 122.021 1.277 RESID 18 (A): HA 3.547 3.547 4.115 -0.568 RESID 18 (A): CA 55.031 55.031 55.014 0.017 RESID 18 (A): CB 17.716 17.716 18.701 -0.986 RESID 19 (N): N 114.581 114.581 117.199 -2.618 RESID 19 (N): HA 4.504 4.504 4.382 0.122 RESID 19 (N): CA 55.633 55.633 56.053 -0.420 RESID 19 (N): CB 37.683 37.683 37.934 -0.251 RESID 20 (Q): N 122.054 122.054 117.974 4.080 RESID 20 (Q): HA 3.959 3.959 4.130 -0.171 RESID 20 (Q): CA 58.913 58.913 58.173 0.740 RESID 20 (Q): CB 28.293 28.293 28.238 0.055 RESID 21 (Q): N 120.962 120.962 116.915 4.047 RESID 21 (Q): HA 3.863 3.863 4.229 -0.366 RESID 21 (Q): CA 58.371 58.371 57.676 0.695 RESID 21 (Q): CB 27.603 27.603 28.715 -1.112 RESID 22 (N): N 114.486 114.486 117.823 -3.337 RESID 22 (N): HA 4.550 4.550 4.521 0.029 RESID 22 (N): CA 53.545 53.545 54.888 -1.343 RESID 22 (N): CB 39.752 39.752 38.572 1.180 RESID 23 (Q): N 117.002 117.002 116.442 0.560 RESID 23 (Q): HA 4.121 4.121 4.259 -0.138 RESID 23 (Q): CA 56.336 56.336 55.992 0.344 RESID 23 (Q): CB 28.367 28.367 28.603 -0.236 RESID 24 (N): N 117.868 117.868 119.681 -1.813 RESID 24 (N): HA 4.554 4.554 4.711 -0.157 RESID 24 (N): CA 53.550 53.550 53.838 -0.288 RESID 24 (N): CB 38.856 38.856 39.109 -0.254 RESID 25 (T): N 115.612 115.612 120.563 -4.951 RESID 25 (T): HA 4.193 4.193 4.042 0.151 RESID 25 (T): CA 63.026 63.026 65.037 -2.011 RESID 25 (T): CB 69.388 69.388 69.159 0.229 RESID 26 (E): N 119.600 119.600 118.115 1.485 RESID 26 (E): HA 4.213 4.213 4.257 -0.044 RESID 26 (E): CA 56.803 56.803 56.627 0.176 RESID 26 (E): CB 29.566 29.566 29.654 -0.088 RESID 27 (I): N 118.383 118.383 121.024 -2.641 RESID 27 (I): HA 4.320 4.320 4.131 0.189 RESID 27 (I): CA 59.638 59.638 60.572 -0.934 RESID 27 (I): CB 39.531 39.531 38.797 0.734 RESID 28 (Q): N 122.321 122.321 124.187 -1.866 RESID 28 (Q): HA 4.593 4.593 4.427 0.166 RESID 28 (Q): CA 54.684 54.684 55.530 -0.846 RESID 28 (Q): CB 30.183 30.183 29.824 0.359 RESID 29 (T): N 119.517 119.517 117.695 1.822 RESID 29 (T): HA 3.916 3.916 4.049 -0.133 RESID 29 (T): CA 65.895 65.895 66.755 -0.860 RESID 29 (T): CB 68.708 68.708 68.478 0.230 RESID 30 (G): N 109.285 109.285 107.688 1.597 RESID 30 (G): CA 47.126 47.126 46.412 0.714 RESID 31 (E): N 120.940 120.940 121.229 -0.289 RESID 31 (E): HA 4.259 4.259 4.208 0.051 RESID 31 (E): CA 59.424 59.424 58.711 0.713 RESID 31 (E): CB 29.410 29.410 29.239 0.171 RESID 32 (V): N 122.718 122.718 120.131 2.587 RESID 32 (V): HA 3.568 3.568 3.823 -0.255 RESID 32 (V): CA 66.122 66.122 65.875 0.247 RESID 32 (V): CB 31.157 31.157 31.631 -0.474 RESID 33 (S): N 114.886 114.886 116.386 -1.500 RESID 33 (S): HA 4.112 4.112 4.138 -0.026 RESID 33 (S): CA 62.119 62.119 62.220 -0.101 RESID 33 (S): CB 63.293 63.293 62.825 0.468 RESID 34 (A): N 121.240 121.240 123.710 -2.470 RESID 34 (A): HA 4.505 4.505 4.292 0.213 RESID 34 (A): CA 55.790 55.790 54.891 0.899 RESID 34 (A): CB 18.845 18.845 18.095 0.750 RESID 35 (S): N 111.131 111.131 115.494 -4.363 RESID 35 (S): HA 3.420 3.420 4.375 -0.955 RESID 35 (S): CA 61.316 61.316 61.802 -0.486 RESID 35 (S): CB 62.547 62.547 63.228 -0.681 RESID 36 (F): N 127.676 127.676 122.983 4.693 RESID 36 (F): HA 4.490 4.490 4.252 0.238 RESID 36 (F): CA 57.592 57.592 61.647 -4.054 RESID 36 (F): CB 38.111 38.111 39.366 -1.255 RESID 37 (M): N 119.851 119.851 120.118 -0.267 RESID 37 (M): HA 3.859 3.859 4.125 -0.266 RESID 37 (M): CA 59.444 59.444 59.471 -0.027 RESID 37 (M): CB 33.517 33.517 32.773 0.744 RESID 38 (W): N 121.153 121.153 121.232 -0.079 RESID 38 (W): HA 3.981 3.981 4.203 -0.222 RESID 38 (W): CA 62.129 62.129 60.178 1.951 RESID 38 (W): CB 29.930 29.930 29.886 0.044 RESID 39 (A): N 119.518 119.518 121.942 -2.424 RESID 39 (A): HA 3.880 3.880 3.682 0.198 RESID 39 (A): CA 55.231 55.231 54.734 0.497 RESID 39 (A): CB 20.477 20.477 17.757 2.720 RESID 40 (L): N 116.794 116.794 119.881 -3.087 RESID 40 (L): HA 2.741 2.741 3.852 -1.111 RESID 40 (L): CA 56.979 56.979 57.103 -0.124 RESID 40 (L): CB 40.563 40.563 41.289 -0.726 RESID 41 (A): N 120.249 120.249 121.303 -1.054 RESID 41 (A): HA 3.663 3.663 3.905 -0.242 RESID 41 (A): CA 54.943 54.943 55.018 -0.075 RESID 41 (A): CB 17.512 17.512 18.077 -0.565 RESID 42 (R): N 118.787 118.787 117.397 1.390 RESID 42 (R): HA 3.315 3.315 3.846 -0.531 RESID 42 (R): CA 60.027 60.027 58.475 1.552 RESID 42 (R): CB 29.084 29.084 30.070 -0.986 RESID 43 (Y): N 122.429 122.429 118.923 3.506 RESID 43 (Y): HA 3.956 3.956 4.219 -0.263 RESID 43 (Y): CA 63.225 63.225 60.577 2.648 RESID 43 (Y): CB 39.819 39.819 39.036 0.783 RESID 44 (N): N 116.736 116.736 118.793 -2.057 RESID 44 (N): HA 4.170 4.170 4.534 -0.364 RESID 44 (N): CA 56.267 56.267 55.632 0.635 RESID 44 (N): CB 37.894 37.894 38.149 -0.255 RESID 45 (A): N 124.950 124.950 121.921 3.029 RESID 45 (A): HA 3.862 3.862 4.189 -0.327 RESID 45 (A): CA 55.465 55.465 54.205 1.260 RESID 45 (A): CB 18.587 18.587 17.959 0.628 RESID 46 (W): N 119.686 119.686 121.740 -2.054 RESID 46 (W): HA 2.849 2.849 4.182 -1.333 RESID 46 (W): CA 60.783 60.783 60.463 0.320 RESID 46 (W): CB 26.470 26.470 28.863 -2.393 RESID 47 (F): N 121.090 121.090 117.575 3.515 RESID 47 (F): HA 2.939 2.939 4.081 -1.142 RESID 47 (F): CA 59.116 59.116 60.796 -1.680 RESID 47 (F): CB 38.212 38.212 38.377 -0.165 RESID 48 (G): N 109.386 109.386 107.816 1.570 RESID 48 (G): CA 47.209 47.209 47.072 0.137 RESID 49 (S): N 118.098 118.098 114.129 3.969 RESID 49 (S): CA 62.016 62.016 60.312 1.704 RESID 49 (S): CB 63.411 63.411 63.030 0.381 RESID 50 (T): N 110.801 110.801 113.594 -2.793 RESID 50 (T): HA 3.851 3.851 4.473 -0.622 RESID 50 (T): CA 63.914 63.914 60.915 2.999 RESID 50 (T): CB 69.676 69.676 69.106 0.570 RESID 51 (S): N 115.249 115.249 116.997 -1.748 RESID 51 (S): HA 3.990 3.990 4.508 -0.518 RESID 51 (S): CA 59.360 59.360 60.150 -0.790 RESID 51 (S): CB 63.142 63.142 64.303 -1.161 RESID 52 (F): N 118.004 118.004 117.220 0.784 RESID 52 (F): HA 4.861 4.861 4.681 0.180 RESID 52 (F): CA 57.045 57.045 57.309 -0.264 RESID 52 (F): CB 42.165 42.165 41.970 0.195 RESID 53 (E): N 119.224 119.224 118.596 0.628 RESID 53 (E): HA 4.415 4.415 4.402 0.013 RESID 53 (E): CA 57.653 57.653 56.667 0.986 RESID 53 (E): CB 31.679 31.679 30.456 1.223 RESID 54 (T): N 105.230 105.230 110.452 -5.222 RESID 54 (T): HA 4.529 4.529 4.667 -0.138 RESID 54 (T): CA 58.360 58.360 59.837 -1.476 RESID 54 (T): CB 73.366 73.366 71.989 1.377 RESID 55 (K): N 122.509 122.509 123.453 -0.944 RESID 55 (K): HA 2.752 2.752 4.040 -1.288 RESID 55 (K): CA 58.567 58.567 59.216 -0.649 RESID 55 (K): CB 32.829 32.829 31.430 1.399 RESID 56 (E): N 117.867 117.867 118.551 -0.684 RESID 56 (E): HA 3.785 3.785 4.034 -0.249 RESID 56 (E): CA 60.334 60.334 59.422 0.912 RESID 56 (E): CB 28.185 28.185 29.210 -1.025 RESID 57 (Q): N 119.487 119.487 118.048 1.439 RESID 57 (Q): HA 3.788 3.788 3.872 -0.084 RESID 57 (Q): CA 58.056 58.056 57.457 0.599 RESID 57 (Q): CB 28.577 28.577 28.665 -0.088 RESID 58 (M): N 118.284 118.284 120.480 -2.196 RESID 58 (M): HA 2.029 2.029 4.227 -2.198 RESID 58 (M): CA 58.862 58.862 58.804 0.058 RESID 58 (M): CB 30.814 30.814 32.945 -2.131 RESID 59 (Q): N 116.663 116.663 119.183 -2.520 RESID 59 (Q): HA 3.578 3.578 4.091 -0.513 RESID 59 (Q): CA 59.361 59.361 58.800 0.561 RESID 59 (Q): CB 28.975 28.975 28.669 0.306 RESID 60 (A): N 119.084 119.084 120.719 -1.635 RESID 60 (A): HA 4.028 4.028 4.198 -0.170 RESID 60 (A): CA 54.245 54.245 54.214 0.031 RESID 60 (A): CB 18.161 18.161 18.477 -0.316 RESID 61 (K): N 115.215 115.215 115.829 -0.614 RESID 61 (K): HA 4.517 4.517 4.736 -0.219 RESID 61 (K): CA 54.188 54.188 55.417 -1.229 RESID 61 (K): CB 33.239 33.239 32.392 0.847 RESID 62 (K): N 122.199 122.199 121.118 1.081 RESID 62 (K): HA 3.582 3.582 3.936 -0.354 RESID 62 (K): CA 61.271 61.271 60.739 0.532 RESID 62 (K): CB 33.052 33.052 32.198 0.854 RESID 63 (Q): N 117.101 117.101 116.811 0.290 RESID 63 (Q): HA 3.767 3.767 4.197 -0.430 RESID 63 (Q): CA 58.948 58.948 57.603 1.345 RESID 63 (Q): CB 27.823 27.823 27.818 0.005 RESID 64 (E): N 119.459 119.459 118.223 1.236 RESID 64 (E): HA 4.035 4.035 4.175 -0.140 RESID 64 (E): CA 59.672 59.672 58.513 1.159 RESID 64 (E): CB 29.755 29.755 29.635 0.120 RESID 65 (M): N 118.493 118.493 114.844 3.649 RESID 65 (M): HA 4.077 4.077 4.435 -0.358 RESID 65 (M): CA 59.488 59.488 57.956 1.532 RESID 65 (M): CB 34.335 34.335 33.561 0.774 RESID 66 (M): N 117.848 117.848 117.777 0.071 RESID 66 (M): HA 4.127 4.127 4.064 0.063 RESID 66 (M): CA 59.790 59.790 56.691 3.099 RESID 66 (M): CB 31.196 31.196 32.065 -0.869 RESID 67 (D): N 118.987 118.987 119.754 -0.767 RESID 67 (D): HA 4.283 4.283 4.477 -0.194 RESID 67 (D): CA 57.892 57.892 56.074 1.818 RESID 67 (D): CB 39.885 39.885 41.403 -1.518 RESID 68 (Y): N 119.790 119.790 115.619 4.171 RESID 68 (Y): HA 4.118 4.118 4.739 -0.621 RESID 68 (Y): CA 61.588 61.588 57.495 4.093 RESID 68 (Y): CB 37.806 37.806 38.757 -0.951 RESID 69 (Y): N 118.552 118.552 120.147 -1.595 RESID 69 (Y): HA 4.057 4.057 3.818 0.239 RESID 69 (Y): CA 62.536 62.536 60.194 2.342 RESID 69 (Y): CB 37.582 37.582 37.355 0.228 RESID 70 (M): N 117.939 117.939 116.891 1.048 RESID 70 (M): HA 4.489 4.489 4.147 0.342 RESID 70 (M): CA 58.947 58.947 58.449 0.498 RESID 70 (M): CB 31.380 31.380 32.142 -0.763 RESID 71 (D): N 120.118 120.118 116.088 4.030 RESID 71 (D): HA 4.390 4.390 4.729 -0.339 RESID 71 (D): CA 57.730 57.730 54.131 3.599 RESID 71 (D): CB 40.050 40.050 40.543 -0.493 RESID 72 (R): N 118.091 118.091 118.006 0.085 RESID 72 (R): HA 4.107 4.107 4.598 -0.491 RESID 72 (R): CA 58.260 58.260 56.202 2.058 RESID 72 (R): CB 31.091 31.091 31.718 -0.627 RESID 73 (Y): N 121.878 121.878 116.811 5.067 RESID 73 (Y): HA 4.178 4.178 4.900 -0.722 RESID 73 (Y): CA 61.440 61.440 54.867 6.573 RESID 73 (Y): CB 38.677 38.677 38.230 0.446 RESID 74 (K): N 119.791 119.791 121.966 -2.175 RESID 74 (K): HA 3.564 3.564 3.699 -0.135 RESID 74 (K): CA 60.621 60.621 60.479 0.142 RESID 74 (K): CB 32.225 32.225 32.018 0.207 RESID 75 (E): N 116.140 116.140 117.322 -1.182 RESID 75 (E): HA 4.004 4.004 4.096 -0.092 RESID 75 (E): CA 59.293 59.293 58.787 0.506 RESID 75 (E): CB 29.627 29.627 28.785 0.842 RESID 76 (M): N 119.200 119.200 117.021 2.179 RESID 76 (M): HA 4.250 4.250 4.456 -0.206 RESID 76 (M): CA 60.058 60.058 57.011 3.047 RESID 76 (M): CB 32.751 32.751 32.850 -0.099 RESID 77 (L): N 125.191 125.191 121.006 4.185 RESID 77 (L): HA 3.703 3.703 4.014 -0.311 RESID 77 (L): CA 58.589 58.589 57.447 1.142 RESID 77 (L): CB 41.650 41.650 41.982 -0.332 RESID 78 (D): N 119.843 119.843 120.423 -0.580 RESID 78 (D): HA 4.177 4.177 4.334 -0.157 RESID 78 (D): CA 58.584 58.584 57.225 1.359 RESID 78 (D): CB 42.352 42.352 40.762 1.590 RESID 79 (A): N 117.168 117.168 120.818 -3.650 RESID 79 (A): HA 4.077 4.077 4.258 -0.181 RESID 79 (A): CA 55.317 55.317 54.041 1.276 RESID 79 (A): CB 18.335 18.335 18.437 -0.102 RESID 80 (N): N 115.882 115.882 114.690 1.192 RESID 80 (N): HA 4.416 4.416 4.857 -0.441 RESID 80 (N): CA 57.791 57.791 53.518 4.273 RESID 80 (N): CB 40.251 40.251 39.537 0.714 RESID 81 (M): N 120.945 120.945 119.970 0.975 RESID 81 (M): HA 4.129 4.129 4.422 -0.293 RESID 81 (M): CA 58.954 58.954 55.819 3.135 RESID 81 (M): CB 31.937 31.937 32.492 -0.555 RESID 82 (E): N 116.578 116.578 113.036 3.542 RESID 82 (E): HA 3.979 3.979 3.984 -0.005 RESID 82 (E): CA 59.214 59.214 58.627 0.587 RESID 82 (E): CB 29.207 29.207 28.107 1.100 RESID 83 (D): N 119.199 119.199 120.099 -0.900 RESID 83 (D): HA 4.399 4.399 4.249 0.150 RESID 83 (D): CA 57.554 57.554 57.128 0.426 RESID 83 (D): CB 42.088 42.088 40.727 1.361 RESID 84 (Y): N 117.904 117.904 115.033 2.871 RESID 84 (Y): HA 3.931 3.931 4.684 -0.753 RESID 84 (Y): CA 63.663 63.663 59.257 4.406 RESID 84 (Y): CB 39.134 39.134 37.980 1.154 RESID 85 (I): N 116.362 116.362 118.191 -1.829 RESID 85 (I): HA 3.752 3.752 4.013 -0.261 RESID 85 (I): CA 66.287 66.287 62.830 3.457 RESID 85 (I): CB 38.815 38.815 39.076 -0.261 RESID 86 (E): N 117.696 117.696 119.101 -1.405 RESID 86 (E): HA 3.896 3.896 4.248 -0.352 RESID 86 (E): CA 59.290 59.290 58.762 0.528 RESID 86 (E): CB 29.660 29.660 29.494 0.166 RESID 87 (N): N 113.943 113.943 116.257 -2.314 RESID 87 (N): HA 4.933 4.933 4.860 0.073 RESID 87 (N): CA 52.462 52.462 53.979 -1.517 RESID 87 (N): CB 38.847 38.847 39.648 -0.801 RESID 88 (F): N 123.733 123.733 122.377 1.356 RESID 88 (F): HA 4.141 4.141 4.460 -0.319 RESID 88 (F): CA 63.888 63.888 62.533 1.355 RESID 88 (F): CB 41.768 41.768 39.225 2.543 RESID 89 (D): N 117.257 117.257 117.598 -0.341 RESID 89 (D): HA 4.386 4.386 4.220 0.166 RESID 89 (D): CA 57.468 57.468 57.929 -0.461 RESID 89 (D): CB 39.886 39.886 40.297 -0.411 RESID 90 (H): N 121.385 121.385 117.956 3.429 RESID 90 (H): HA 4.294 4.294 4.285 0.009 RESID 90 (H): CA 59.081 59.081 59.090 -0.009 RESID 90 (H): CB 29.949 29.949 30.303 -0.354 RESID 91 (Y): N 118.440 118.440 119.605 -1.165 RESID 91 (Y): HA 4.192 4.192 4.487 -0.295 RESID 91 (Y): CA 59.618 59.618 61.275 -1.657 RESID 91 (Y): CB 36.860 36.860 38.229 -1.369 RESID 92 (R): N 119.028 119.028 118.747 0.281 RESID 92 (R): HA 4.023 4.023 4.034 -0.011 RESID 92 (R): CA 57.308 57.308 56.972 0.336 RESID 92 (R): CB 29.129 29.129 29.110 0.019 RESID 93 (A): N 120.513 120.513 118.811 1.702 RESID 93 (A): HA 4.211 4.211 4.261 -0.050 RESID 93 (A): CA 53.603 53.603 53.489 0.114 RESID 93 (A): CB 18.864 18.864 19.658 -0.794 RESID 94 (T): N 108.668 108.668 109.333 -0.665 RESID 94 (T): HA 4.249 4.249 4.106 0.143 RESID 94 (T): CA 62.170 62.170 62.945 -0.775 RESID 94 (T): CB 70.164 70.164 69.226 0.938 RESID 95 (Q): N 122.873 122.873 121.321 1.552 RESID 95 (Q): HA 4.288 4.288 4.493 -0.205 RESID 95 (Q): CA 56.073 56.073 55.184 0.889 RESID 95 (Q): CB 28.903 28.903 29.917 -1.014 N HA C CA CB H RESID 3 (N): ----- -0.353 ----- 0.725 -1.935 ----- RESID 4 (E): -3.233 -0.299 ----- 2.505 1.408 ----- RESID 5 (N): 1.048 0.089 ----- 1.544 -0.133 ----- RESID 6 (A): 4.247 -0.194 ----- 3.766 -1.822 ----- RESID 7 (F): 2.185 -1.112 ----- 6.969 2.612 ----- RESID 8 (Y): -7.121 -0.095 ----- -2.132 -0.219 ----- RESID 9 (A): 7.359 -0.130 ----- 1.524 -0.737 ----- RESID 10 (R): 0.542 -0.660 ----- 2.538 -0.135 ----- RESID 11 (A): -3.534 0.016 ----- 0.026 1.187 ----- RESID 12 (T): 1.828 -0.323 ----- 1.270 -0.041 ----- RESID 13 (E): 0.761 -0.450 ----- 1.483 0.279 ----- RESID 14 (L): -0.486 -0.591 ----- 0.872 0.418 ----- RESID 15 (I): 1.383 -0.193 ----- 1.745 1.095 ----- RESID 16 (K): -0.610 -0.215 ----- 1.043 0.352 ----- RESID 17 (L): 1.701 -0.213 ----- 0.322 -0.745 ----- RESID 18 (A): 1.277 -0.568 ----- 0.017 -0.986 ----- RESID 19 (N): -2.618 0.122 ----- -0.420 -0.251 ----- RESID 20 (Q): 4.080 -0.171 ----- 0.740 0.055 ----- RESID 21 (Q): 4.047 -0.366 ----- 0.695 -1.112 ----- RESID 22 (N): -3.337 0.029 ----- -1.343 1.180 ----- RESID 23 (Q): 0.560 -0.138 ----- 0.344 -0.236 ----- RESID 24 (N): -1.813 -0.157 ----- -0.288 -0.254 ----- RESID 25 (T): -4.951 0.151 ----- -2.011 0.229 ----- RESID 26 (E): 1.485 -0.044 ----- 0.176 -0.088 ----- RESID 27 (I): -2.641 0.189 ----- -0.934 0.734 ----- RESID 28 (Q): -1.866 0.166 ----- -0.846 0.359 ----- RESID 29 (T): 1.822 -0.133 ----- -0.860 0.230 ----- RESID 30 (G): 1.597 ----- ----- 0.714 ----- ----- RESID 31 (E): -0.289 0.051 ----- 0.713 0.171 ----- RESID 32 (V): 2.587 -0.255 ----- 0.247 -0.474 ----- RESID 33 (S): -1.500 -0.026 ----- -0.101 0.468 ----- RESID 34 (A): -2.470 0.213 ----- 0.899 0.750 ----- RESID 35 (S): -4.363 -0.955 ----- -0.486 -0.681 ----- RESID 36 (F): 4.693 0.238 ----- -4.054 -1.255 ----- RESID 37 (M): -0.267 -0.266 ----- -0.027 0.744 ----- RESID 38 (W): -0.079 -0.222 ----- 1.951 0.044 ----- RESID 39 (A): -2.424 0.198 ----- 0.497 2.720 ----- RESID 40 (L): -3.087 -1.111 ----- -0.124 -0.726 ----- RESID 41 (A): -1.054 -0.242 ----- -0.075 -0.565 ----- RESID 42 (R): 1.390 -0.531 ----- 1.552 -0.986 ----- RESID 43 (Y): 3.506 -0.263 ----- 2.648 0.783 ----- RESID 44 (N): -2.057 -0.364 ----- 0.635 -0.255 ----- RESID 45 (A): 3.029 -0.327 ----- 1.260 0.628 ----- RESID 46 (W): -2.054 -1.333 ----- 0.320 -2.393 ----- RESID 47 (F): 3.515 -1.142 ----- -1.680 -0.165 ----- RESID 48 (G): 1.570 ----- ----- 0.137 ----- ----- RESID 49 (S): 3.969 ----- ----- 1.704 0.381 ----- RESID 50 (T): -2.793 -0.622 ----- 2.999 0.570 ----- RESID 51 (S): -1.748 -0.518 ----- -0.790 -1.161 ----- RESID 52 (F): 0.784 0.180 ----- -0.264 0.195 ----- RESID 53 (E): 0.628 0.013 ----- 0.986 1.223 ----- RESID 54 (T): -5.222 -0.138 ----- -1.476 1.377 ----- RESID 55 (K): -0.944 -1.288 ----- -0.649 1.399 ----- RESID 56 (E): -0.684 -0.249 ----- 0.912 -1.025 ----- RESID 57 (Q): 1.439 -0.084 ----- 0.599 -0.088 ----- RESID 58 (M): -2.196 -2.198 ----- 0.058 -2.131 ----- RESID 59 (Q): -2.520 -0.513 ----- 0.561 0.306 ----- RESID 60 (A): -1.635 -0.170 ----- 0.031 -0.316 ----- RESID 61 (K): -0.614 -0.219 ----- -1.229 0.847 ----- RESID 62 (K): 1.081 -0.354 ----- 0.532 0.854 ----- RESID 63 (Q): 0.290 -0.430 ----- 1.345 0.005 ----- RESID 64 (E): 1.236 -0.140 ----- 1.159 0.120 ----- RESID 65 (M): 3.649 -0.358 ----- 1.532 0.774 ----- RESID 66 (M): 0.071 0.063 ----- 3.099 -0.869 ----- RESID 67 (D): -0.767 -0.194 ----- 1.818 -1.518 ----- RESID 68 (Y): 4.171 -0.621 ----- 4.093 -0.951 ----- RESID 69 (Y): -1.595 0.239 ----- 2.342 0.228 ----- RESID 70 (M): 1.048 0.342 ----- 0.498 -0.763 ----- RESID 71 (D): 4.030 -0.339 ----- 3.599 -0.493 ----- RESID 72 (R): 0.085 -0.491 ----- 2.058 -0.627 ----- RESID 73 (Y): 5.067 -0.722 ----- 6.573 0.446 ----- RESID 74 (K): -2.175 -0.135 ----- 0.142 0.207 ----- RESID 75 (E): -1.182 -0.092 ----- 0.506 0.842 ----- RESID 76 (M): 2.179 -0.206 ----- 3.047 -0.099 ----- RESID 77 (L): 4.185 -0.311 ----- 1.142 -0.332 ----- RESID 78 (D): -0.580 -0.157 ----- 1.359 1.590 ----- RESID 79 (A): -3.650 -0.181 ----- 1.276 -0.102 ----- RESID 80 (N): 1.192 -0.441 ----- 4.273 0.714 ----- RESID 81 (M): 0.975 -0.293 ----- 3.135 -0.555 ----- RESID 82 (E): 3.542 -0.005 ----- 0.587 1.100 ----- RESID 83 (D): -0.900 0.150 ----- 0.426 1.361 ----- RESID 84 (Y): 2.871 -0.753 ----- 4.406 1.154 ----- RESID 85 (I): -1.829 -0.261 ----- 3.457 -0.261 ----- RESID 86 (E): -1.405 -0.352 ----- 0.528 0.166 ----- RESID 87 (N): -2.314 0.073 ----- -1.517 -0.801 ----- RESID 88 (F): 1.356 -0.319 ----- 1.355 2.543 ----- RESID 89 (D): -0.341 0.166 ----- -0.461 -0.411 ----- RESID 90 (H): 3.429 0.009 ----- -0.009 -0.354 ----- RESID 91 (Y): -1.165 -0.295 ----- -1.657 -1.369 ----- RESID 92 (R): 0.281 -0.011 ----- 0.336 0.019 ----- RESID 93 (A): 1.702 -0.050 ----- 0.114 -0.794 ----- RESID 94 (T): -0.665 0.143 ----- -0.775 0.938 ----- RESID 95 (Q): 1.552 -0.205 ----- 0.889 -1.014 ----- DATA CS_STAT_INFO N RMS: 2.617 ppm Count: 92 Average Difference: -0.198 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 93 Average Difference: 0.266 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.915 ppm Count: 94 Average Difference: -0.840 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 92 Average Difference: -0.035 +/- 0.968 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 (N): HA 4.590 4.590 4.739 -0.149 RESID 2 (N): CA 53.554 53.554 53.853 -0.299 RESID 2 (N): CB 38.650 38.650 39.632 -0.982 RESID 3 (N): HA 4.526 4.526 5.113 -0.587 RESID 3 (N): CA 53.720 53.720 52.901 0.819 RESID 3 (N): CB 38.473 38.473 40.114 -1.641 RESID 4 (E): N 121.638 121.638 124.692 -3.054 RESID 4 (E): HA 4.086 4.086 4.120 -0.034 RESID 4 (E): CA 57.656 57.656 59.343 -1.687 RESID 4 (E): CB 29.649 29.649 30.077 -0.428 RESID 5 (N): N 118.543 118.543 114.726 3.817 RESID 5 (N): HA 4.531 4.531 4.688 -0.157 RESID 5 (N): CA 55.114 55.114 53.269 1.845 RESID 5 (N): CB 38.417 38.417 39.698 -1.281 RESID 6 (A): N 123.531 123.531 123.136 0.395 RESID 6 (A): HA 4.057 4.057 3.867 0.190 RESID 6 (A): CA 55.266 55.266 51.261 4.005 RESID 6 (A): CB 18.099 18.099 18.618 -0.519 RESID 7 (F): N 119.588 119.588 116.976 2.612 RESID 7 (F): HA 3.777 3.777 4.573 -0.796 RESID 7 (F): CA 61.179 61.179 54.976 6.203 RESID 7 (F): CB 38.947 38.947 35.581 3.366 RESID 8 (Y): N 116.300 116.300 122.882 -6.582 RESID 8 (Y): HA 4.007 4.007 4.140 -0.133 RESID 8 (Y): CA 61.117 61.117 62.562 -1.445 RESID 8 (Y): CB 37.370 37.370 36.900 0.470 RESID 9 (A): N 124.516 124.516 118.033 6.483 RESID 9 (A): HA 4.074 4.074 4.205 -0.131 RESID 9 (A): CA 55.415 55.415 53.866 1.549 RESID 9 (A): CB 17.797 17.797 18.366 -0.569 RESID 10 (R): N 118.255 118.255 118.474 -0.219 RESID 10 (R): HA 3.857 3.857 4.672 -0.815 RESID 10 (R): CA 60.070 60.070 57.291 2.780 RESID 10 (R): CB 31.179 31.179 31.001 0.178 RESID 11 (A): N 119.258 119.258 122.896 -3.638 RESID 11 (A): HA 4.079 4.079 4.083 -0.004 RESID 11 (A): CA 55.152 55.152 55.216 -0.064 RESID 11 (A): CB 19.072 19.072 17.934 1.138 RESID 12 (T): N 114.669 114.669 112.865 1.804 RESID 12 (T): HA 3.761 3.761 4.101 -0.340 RESID 12 (T): CA 67.028 67.028 65.890 1.138 RESID 12 (T): CB 68.661 68.661 68.692 -0.031 RESID 13 (E): N 120.838 120.838 120.827 0.011 RESID 13 (E): HA 3.782 3.782 4.197 -0.415 RESID 13 (E): CA 59.781 59.781 58.725 1.056 RESID 13 (E): CB 29.713 29.713 29.486 0.227 RESID 14 (L): N 119.831 119.831 120.587 -0.756 RESID 14 (L): HA 3.616 3.616 4.206 -0.590 RESID 14 (L): CA 58.363 58.363 57.864 0.499 RESID 14 (L): CB 42.109 42.109 41.404 0.705 RESID 15 (I): N 119.150 119.150 118.090 1.060 RESID 15 (I): HA 3.376 3.376 3.494 -0.118 RESID 15 (I): CA 66.274 66.274 65.277 0.997 RESID 15 (I): CB 38.343 38.343 37.362 0.981 RESID 16 (K): N 118.734 118.734 119.334 -0.600 RESID 16 (K): HA 3.808 3.808 4.065 -0.257 RESID 16 (K): CA 59.950 59.950 58.686 1.264 RESID 16 (K): CB 32.109 32.109 32.202 -0.092 RESID 17 (L): N 121.376 121.376 120.401 0.975 RESID 17 (L): HA 4.017 4.017 4.213 -0.196 RESID 17 (L): CA 57.733 57.733 57.432 0.301 RESID 17 (L): CB 40.385 40.385 41.340 -0.955 RESID 18 (A): N 123.298 123.298 121.636 1.662 RESID 18 (A): HA 3.547 3.547 4.000 -0.453 RESID 18 (A): CA 55.031 55.031 55.011 0.020 RESID 18 (A): CB 17.716 17.716 18.285 -0.569 RESID 19 (N): N 114.581 114.581 116.097 -1.516 RESID 19 (N): HA 4.504 4.504 4.458 0.046 RESID 19 (N): CA 55.633 55.633 55.776 -0.143 RESID 19 (N): CB 37.683 37.683 38.686 -1.003 RESID 20 (Q): N 122.054 122.054 118.291 3.763 RESID 20 (Q): HA 3.959 3.959 4.282 -0.323 RESID 20 (Q): CA 58.913 58.913 58.373 0.540 RESID 20 (Q): CB 28.293 28.293 29.054 -0.761 RESID 21 (Q): N 120.962 120.962 118.750 2.212 RESID 21 (Q): HA 3.863 3.863 4.180 -0.317 RESID 21 (Q): CA 58.371 58.371 58.007 0.364 RESID 21 (Q): CB 27.603 27.603 28.682 -1.079 RESID 22 (N): N 114.486 114.486 116.463 -1.977 RESID 22 (N): HA 4.550 4.550 4.609 -0.059 RESID 22 (N): CA 53.545 53.545 53.051 0.493 RESID 22 (N): CB 39.752 39.752 38.530 1.222 RESID 23 (Q): N 117.002 117.002 116.721 0.281 RESID 23 (Q): HA 4.121 4.121 4.314 -0.193 RESID 23 (Q): CA 56.336 56.336 55.239 1.097 RESID 23 (Q): CB 28.367 28.367 28.453 -0.085 RESID 24 (N): N 117.868 117.868 119.013 -1.145 RESID 24 (N): HA 4.554 4.554 4.805 -0.251 RESID 24 (N): CA 53.550 53.550 52.600 0.950 RESID 24 (N): CB 38.856 38.856 39.323 -0.467 RESID 25 (T): N 115.612 115.612 121.317 -5.705 RESID 25 (T): HA 4.193 4.193 4.037 0.156 RESID 25 (T): CA 63.026 63.026 64.796 -1.770 RESID 25 (T): CB 69.388 69.388 69.158 0.230 RESID 26 (E): N 119.600 119.600 118.165 1.435 RESID 26 (E): HA 4.213 4.213 4.380 -0.167 RESID 26 (E): CA 56.803 56.803 55.913 0.891 RESID 26 (E): CB 29.566 29.566 29.311 0.254 RESID 27 (I): N 118.383 118.383 120.497 -2.114 RESID 27 (I): HA 4.320 4.320 4.254 0.066 RESID 27 (I): CA 59.638 59.638 60.126 -0.487 RESID 27 (I): CB 39.531 39.531 39.615 -0.084 RESID 28 (Q): N 122.321 122.321 123.087 -0.766 RESID 28 (Q): HA 4.593 4.593 4.351 0.242 RESID 28 (Q): CA 54.684 54.684 56.114 -1.430 RESID 28 (Q): CB 30.183 30.183 29.356 0.827 RESID 29 (T): N 119.517 119.517 117.967 1.550 RESID 29 (T): HA 3.916 3.916 4.080 -0.164 RESID 29 (T): CA 65.895 65.895 66.011 -0.116 RESID 29 (T): CB 68.708 68.708 68.564 0.144 RESID 30 (G): N 109.285 109.285 107.648 1.637 RESID 30 (G): CA 47.126 47.126 45.820 1.306 RESID 31 (E): N 120.940 120.940 121.209 -0.269 RESID 31 (E): HA 4.259 4.259 4.264 -0.005 RESID 31 (E): CA 59.424 59.424 58.228 1.196 RESID 31 (E): CB 29.410 29.410 29.770 -0.360 RESID 32 (V): N 122.718 122.718 118.667 4.051 RESID 32 (V): HA 3.568 3.568 4.103 -0.535 RESID 32 (V): CA 66.122 66.122 64.469 1.653 RESID 32 (V): CB 31.157 31.157 32.374 -1.217 RESID 33 (S): N 114.886 114.886 117.024 -2.138 RESID 33 (S): HA 4.112 4.112 4.220 -0.108 RESID 33 (S): CA 62.119 62.119 61.852 0.267 RESID 33 (S): CB 63.293 63.293 62.842 0.451 RESID 34 (A): N 121.240 121.240 123.416 -2.176 RESID 34 (A): HA 4.505 4.505 4.336 0.169 RESID 34 (A): CA 55.790 55.790 54.764 1.026 RESID 34 (A): CB 18.845 18.845 18.456 0.389 RESID 35 (S): N 111.131 111.131 115.634 -4.503 RESID 35 (S): HA 3.420 3.420 4.286 -0.866 RESID 35 (S): CA 61.316 61.316 61.288 0.028 RESID 35 (S): CB 62.547 62.547 63.151 -0.604 RESID 36 (F): N 127.676 127.676 123.969 3.707 RESID 36 (F): HA 4.490 4.490 4.252 0.238 RESID 36 (F): CA 57.592 57.592 61.466 -3.874 RESID 36 (F): CB 38.111 38.111 39.590 -1.480 RESID 37 (M): N 119.851 119.851 120.077 -0.226 RESID 37 (M): HA 3.859 3.859 4.102 -0.243 RESID 37 (M): CA 59.444 59.444 59.510 -0.066 RESID 37 (M): CB 33.517 33.517 32.777 0.740 RESID 38 (W): N 121.153 121.153 120.885 0.268 RESID 38 (W): HA 3.981 3.981 4.229 -0.248 RESID 38 (W): CA 62.129 62.129 60.642 1.487 RESID 38 (W): CB 29.930 29.930 29.644 0.286 RESID 39 (A): N 119.518 119.518 121.946 -2.428 RESID 39 (A): HA 3.880 3.880 3.992 -0.112 RESID 39 (A): CA 55.231 55.231 54.720 0.511 RESID 39 (A): CB 20.477 20.477 17.949 2.528 RESID 40 (L): N 116.794 116.794 119.750 -2.956 RESID 40 (L): HA 2.741 2.741 3.914 -1.173 RESID 40 (L): CA 56.979 56.979 56.926 0.053 RESID 40 (L): CB 40.563 40.563 41.348 -0.785 RESID 41 (A): N 120.249 120.249 121.995 -1.746 RESID 41 (A): HA 3.663 3.663 3.854 -0.191 RESID 41 (A): CA 54.943 54.943 55.119 -0.176 RESID 41 (A): CB 17.512 17.512 18.056 -0.544 RESID 42 (R): N 118.787 118.787 117.039 1.748 RESID 42 (R): HA 3.315 3.315 3.936 -0.621 RESID 42 (R): CA 60.027 60.027 58.294 1.733 RESID 42 (R): CB 29.084 29.084 30.152 -1.068 RESID 43 (Y): N 122.429 122.429 119.808 2.621 RESID 43 (Y): HA 3.956 3.956 4.405 -0.449 RESID 43 (Y): CA 63.225 63.225 60.956 2.269 RESID 43 (Y): CB 39.819 39.819 38.968 0.851 RESID 44 (N): N 116.736 116.736 118.531 -1.795 RESID 44 (N): HA 4.170 4.170 4.587 -0.417 RESID 44 (N): CA 56.267 56.267 55.515 0.752 RESID 44 (N): CB 37.894 37.894 37.583 0.311 RESID 45 (A): N 124.950 124.950 122.007 2.943 RESID 45 (A): HA 3.862 3.862 4.239 -0.377 RESID 45 (A): CA 55.465 55.465 53.808 1.657 RESID 45 (A): CB 18.587 18.587 18.051 0.536 RESID 46 (W): N 119.686 119.686 121.261 -1.575 RESID 46 (W): HA 2.849 2.849 4.207 -1.358 RESID 46 (W): CA 60.783 60.783 60.427 0.356 RESID 46 (W): CB 26.470 26.470 29.329 -2.859 RESID 47 (F): N 121.090 121.090 117.095 3.995 RESID 47 (F): HA 2.939 2.939 4.352 -1.413 RESID 47 (F): CA 59.116 59.116 59.357 -0.241 RESID 47 (F): CB 38.212 38.212 38.418 -0.206 RESID 48 (G): N 109.386 109.386 108.284 1.102 RESID 48 (G): CA 47.209 47.209 47.230 -0.021 RESID 49 (S): N 118.098 118.098 113.992 4.106 RESID 49 (S): CA 62.016 62.016 59.537 2.479 RESID 49 (S): CB 63.411 63.411 63.342 0.069 RESID 50 (T): N 110.801 110.801 110.905 -0.104 RESID 50 (T): HA 3.851 3.851 4.372 -0.521 RESID 50 (T): CA 63.914 63.914 63.007 0.907 RESID 50 (T): CB 69.676 69.676 69.197 0.479 RESID 51 (S): N 115.249 115.249 117.569 -2.320 RESID 51 (S): HA 3.990 3.990 4.356 -0.366 RESID 51 (S): CA 59.360 59.360 60.789 -1.429 RESID 51 (S): CB 63.142 63.142 64.347 -1.205 RESID 52 (F): N 118.004 118.004 116.525 1.479 RESID 52 (F): HA 4.861 4.861 4.719 0.142 RESID 52 (F): CA 57.045 57.045 57.322 -0.277 RESID 52 (F): CB 42.165 42.165 41.974 0.191 RESID 53 (E): N 119.224 119.224 118.565 0.659 RESID 53 (E): HA 4.415 4.415 4.380 0.035 RESID 53 (E): CA 57.653 57.653 56.654 0.999 RESID 53 (E): CB 31.679 31.679 30.474 1.205 RESID 54 (T): N 105.230 105.230 112.000 -6.770 RESID 54 (T): HA 4.529 4.529 4.494 0.035 RESID 54 (T): CA 58.360 58.360 60.245 -1.885 RESID 54 (T): CB 73.366 73.366 71.138 2.228 RESID 55 (K): N 122.509 122.509 123.792 -1.283 RESID 55 (K): HA 2.752 2.752 4.004 -1.252 RESID 55 (K): CA 58.567 58.567 59.175 -0.607 RESID 55 (K): CB 32.829 32.829 31.497 1.332 RESID 56 (E): N 117.867 117.867 119.549 -1.682 RESID 56 (E): HA 3.785 3.785 3.963 -0.178 RESID 56 (E): CA 60.334 60.334 60.095 0.239 RESID 56 (E): CB 28.185 28.185 28.938 -0.753 RESID 57 (Q): N 119.487 119.487 117.261 2.226 RESID 57 (Q): HA 3.788 3.788 3.786 0.002 RESID 57 (Q): CA 58.056 58.056 57.435 0.621 RESID 57 (Q): CB 28.577 28.577 28.184 0.393 RESID 58 (M): N 118.284 118.284 119.263 -0.979 RESID 58 (M): HA 2.029 2.029 4.274 -2.245 RESID 58 (M): CA 58.862 58.862 58.916 -0.054 RESID 58 (M): CB 30.814 30.814 32.947 -2.133 RESID 59 (Q): N 116.663 116.663 118.951 -2.288 RESID 59 (Q): HA 3.578 3.578 4.056 -0.478 RESID 59 (Q): CA 59.361 59.361 58.629 0.732 RESID 59 (Q): CB 28.975 28.975 28.726 0.249 RESID 60 (A): N 119.084 119.084 120.448 -1.364 RESID 60 (A): HA 4.028 4.028 4.261 -0.233 RESID 60 (A): CA 54.245 54.245 53.812 0.433 RESID 60 (A): CB 18.161 18.161 18.536 -0.375 RESID 61 (K): N 115.215 115.215 116.823 -1.608 RESID 61 (K): HA 4.517 4.517 4.677 -0.160 RESID 61 (K): CA 54.188 54.188 54.793 -0.605 RESID 61 (K): CB 33.239 33.239 32.163 1.076 RESID 62 (K): N 122.199 122.199 119.624 2.575 RESID 62 (K): HA 3.582 3.582 3.975 -0.393 RESID 62 (K): CA 61.271 61.271 59.894 1.377 RESID 62 (K): CB 33.052 33.052 31.700 1.352 RESID 63 (Q): N 117.101 117.101 117.273 -0.172 RESID 63 (Q): HA 3.767 3.767 4.233 -0.466 RESID 63 (Q): CA 58.948 58.948 57.795 1.153 RESID 63 (Q): CB 27.823 27.823 28.184 -0.361 RESID 64 (E): N 119.459 119.459 119.327 0.132 RESID 64 (E): HA 4.035 4.035 4.140 -0.105 RESID 64 (E): CA 59.672 59.672 59.079 0.593 RESID 64 (E): CB 29.755 29.755 29.841 -0.086 RESID 65 (M): N 118.493 118.493 114.518 3.975 RESID 65 (M): HA 4.077 4.077 4.491 -0.414 RESID 65 (M): CA 59.488 59.488 58.040 1.448 RESID 65 (M): CB 34.335 34.335 33.273 1.062 RESID 66 (M): N 117.848 117.848 117.065 0.783 RESID 66 (M): HA 4.127 4.127 4.439 -0.312 RESID 66 (M): CA 59.790 59.790 56.051 3.739 RESID 66 (M): CB 31.196 31.196 32.013 -0.817 RESID 67 (D): N 118.987 118.987 118.779 0.208 RESID 67 (D): HA 4.283 4.283 4.771 -0.488 RESID 67 (D): CA 57.892 57.892 55.453 2.439 RESID 67 (D): CB 39.885 39.885 42.434 -2.549 RESID 68 (Y): N 119.790 119.790 119.751 0.039 RESID 68 (Y): HA 4.118 4.118 4.411 -0.293 RESID 68 (Y): CA 61.588 61.588 59.356 2.232 RESID 68 (Y): CB 37.806 37.806 37.786 0.020 RESID 69 (Y): N 118.552 118.552 118.087 0.465 RESID 69 (Y): HA 4.057 4.057 3.875 0.182 RESID 69 (Y): CA 62.536 62.536 59.708 2.828 RESID 69 (Y): CB 37.582 37.582 37.639 -0.057 RESID 70 (M): N 117.939 117.939 116.983 0.956 RESID 70 (M): HA 4.489 4.489 4.142 0.347 RESID 70 (M): CA 58.947 58.947 57.973 0.974 RESID 70 (M): CB 31.380 31.380 32.062 -0.682 RESID 71 (D): N 120.118 120.118 116.669 3.449 RESID 71 (D): HA 4.390 4.390 4.740 -0.350 RESID 71 (D): CA 57.730 57.730 54.245 3.486 RESID 71 (D): CB 40.050 40.050 40.589 -0.539 RESID 72 (R): N 118.091 118.091 118.375 -0.284 RESID 72 (R): HA 4.107 4.107 4.569 -0.462 RESID 72 (R): CA 58.260 58.260 57.381 0.879 RESID 72 (R): CB 31.091 31.091 32.104 -1.013 RESID 73 (Y): N 121.878 121.878 115.867 6.011 RESID 73 (Y): HA 4.178 4.178 4.888 -0.710 RESID 73 (Y): CA 61.440 61.440 54.526 6.914 RESID 73 (Y): CB 38.677 38.677 38.195 0.482 RESID 74 (K): N 119.791 119.791 122.567 -2.776 RESID 74 (K): HA 3.564 3.564 3.738 -0.174 RESID 74 (K): CA 60.621 60.621 60.230 0.390 RESID 74 (K): CB 32.225 32.225 31.979 0.246 RESID 75 (E): N 116.140 116.140 117.359 -1.219 RESID 75 (E): HA 4.004 4.004 4.103 -0.099 RESID 75 (E): CA 59.293 59.293 58.825 0.468 RESID 75 (E): CB 29.627 29.627 28.645 0.982 RESID 76 (M): N 119.200 119.200 118.670 0.530 RESID 76 (M): HA 4.250 4.250 4.262 -0.012 RESID 76 (M): CA 60.058 60.058 58.319 1.739 RESID 76 (M): CB 32.751 32.751 32.596 0.155 RESID 77 (L): N 125.191 125.191 121.118 4.073 RESID 77 (L): HA 3.703 3.703 4.261 -0.558 RESID 77 (L): CA 58.589 58.589 56.944 1.645 RESID 77 (L): CB 41.650 41.650 42.092 -0.442 RESID 78 (D): N 119.843 119.843 119.990 -0.147 RESID 78 (D): HA 4.177 4.177 4.335 -0.158 RESID 78 (D): CA 58.584 58.584 56.978 1.605 RESID 78 (D): CB 42.352 42.352 40.896 1.456 RESID 79 (A): N 117.168 117.168 119.034 -1.866 RESID 79 (A): HA 4.077 4.077 4.249 -0.172 RESID 79 (A): CA 55.317 55.317 53.507 1.810 RESID 79 (A): CB 18.335 18.335 18.890 -0.555 RESID 80 (N): N 115.882 115.882 115.749 0.133 RESID 80 (N): HA 4.416 4.416 4.913 -0.497 RESID 80 (N): CA 57.791 57.791 53.757 4.034 RESID 80 (N): CB 40.251 40.251 39.545 0.706 RESID 81 (M): N 120.945 120.945 119.168 1.777 RESID 81 (M): HA 4.129 4.129 4.437 -0.308 RESID 81 (M): CA 58.954 58.954 56.589 2.365 RESID 81 (M): CB 31.937 31.937 32.117 -0.180 RESID 82 (E): N 116.578 116.578 116.120 0.458 RESID 82 (E): HA 3.979 3.979 3.906 0.073 RESID 82 (E): CA 59.214 59.214 59.400 -0.186 RESID 82 (E): CB 29.207 29.207 27.588 1.619 RESID 83 (D): N 119.199 119.199 120.721 -1.522 RESID 83 (D): HA 4.399 4.399 4.341 0.058 RESID 83 (D): CA 57.554 57.554 57.054 0.500 RESID 83 (D): CB 42.088 42.088 40.743 1.345 RESID 84 (Y): N 117.904 117.904 117.226 0.678 RESID 84 (Y): HA 3.931 3.931 4.480 -0.549 RESID 84 (Y): CA 63.663 63.663 60.887 2.776 RESID 84 (Y): CB 39.134 39.134 38.214 0.920 RESID 85 (I): N 116.362 116.362 117.379 -1.017 RESID 85 (I): HA 3.752 3.752 3.932 -0.180 RESID 85 (I): CA 66.287 66.287 63.423 2.864 RESID 85 (I): CB 38.815 38.815 38.192 0.623 RESID 86 (E): N 117.696 117.696 120.742 -3.046 RESID 86 (E): HA 3.896 3.896 4.063 -0.167 RESID 86 (E): CA 59.290 59.290 59.462 -0.172 RESID 86 (E): CB 29.660 29.660 29.098 0.562 RESID 87 (N): N 113.943 113.943 117.106 -3.163 RESID 87 (N): HA 4.933 4.933 4.736 0.197 RESID 87 (N): CA 52.462 52.462 54.431 -1.969 RESID 87 (N): CB 38.847 38.847 39.092 -0.245 RESID 88 (F): N 123.733 123.733 122.386 1.347 RESID 88 (F): HA 4.141 4.141 4.424 -0.283 RESID 88 (F): CA 63.888 63.888 62.652 1.236 RESID 88 (F): CB 41.768 41.768 39.347 2.421 RESID 89 (D): N 117.257 117.257 118.264 -1.007 RESID 89 (D): HA 4.386 4.386 4.182 0.204 RESID 89 (D): CA 57.468 57.468 57.218 0.250 RESID 89 (D): CB 39.886 39.886 40.656 -0.770 RESID 90 (H): N 121.385 121.385 118.646 2.739 RESID 90 (H): HA 4.294 4.294 4.189 0.105 RESID 90 (H): CA 59.081 59.081 59.564 -0.483 RESID 90 (H): CB 29.949 29.949 30.131 -0.182 RESID 91 (Y): N 118.440 118.440 119.390 -0.950 RESID 91 (Y): HA 4.192 4.192 4.436 -0.244 RESID 91 (Y): CA 59.618 59.618 61.255 -1.637 RESID 91 (Y): CB 36.860 36.860 38.170 -1.310 RESID 92 (R): N 119.028 119.028 118.418 0.610 RESID 92 (R): HA 4.023 4.023 4.122 -0.099 RESID 92 (R): CA 57.308 57.308 56.522 0.786 RESID 92 (R): CB 29.129 29.129 29.242 -0.114 RESID 93 (A): N 120.513 120.513 118.867 1.646 RESID 93 (A): HA 4.211 4.211 4.271 -0.060 RESID 93 (A): CA 53.603 53.603 53.507 0.096 RESID 93 (A): CB 18.864 18.864 19.240 -0.376 RESID 94 (T): N 108.668 108.668 111.159 -2.491 RESID 94 (T): HA 4.249 4.249 4.072 0.177 RESID 94 (T): CA 62.170 62.170 63.851 -1.681 RESID 94 (T): CB 70.164 70.164 69.106 1.058 RESID 95 (Q): N 122.873 122.873 121.738 1.135 RESID 95 (Q): HA 4.288 4.288 4.440 -0.152 RESID 95 (Q): CA 56.073 56.073 55.129 0.944 RESID 95 (Q): CB 28.903 28.903 30.323 -1.420 N HA C CA CB H RESID 3 (N): ----- -0.587 ----- 0.819 -1.641 ----- RESID 4 (E): -3.054 -0.034 ----- -1.687 -0.428 ----- RESID 5 (N): 3.817 -0.157 ----- 1.845 -1.281 ----- RESID 6 (A): 0.395 0.190 ----- 4.005 -0.519 ----- RESID 7 (F): 2.612 -0.796 ----- 6.203 3.366 ----- RESID 8 (Y): -6.582 -0.133 ----- -1.445 0.470 ----- RESID 9 (A): 6.483 -0.131 ----- 1.549 -0.569 ----- RESID 10 (R): -0.219 -0.815 ----- 2.780 0.178 ----- RESID 11 (A): -3.638 -0.004 ----- -0.064 1.138 ----- RESID 12 (T): 1.804 -0.340 ----- 1.138 -0.031 ----- RESID 13 (E): 0.011 -0.415 ----- 1.056 0.227 ----- RESID 14 (L): -0.756 -0.590 ----- 0.499 0.705 ----- RESID 15 (I): 1.060 -0.118 ----- 0.997 0.981 ----- RESID 16 (K): -0.600 -0.257 ----- 1.264 -0.092 ----- RESID 17 (L): 0.975 -0.196 ----- 0.301 -0.955 ----- RESID 18 (A): 1.662 -0.453 ----- 0.020 -0.569 ----- RESID 19 (N): -1.516 0.046 ----- -0.143 -1.003 ----- RESID 20 (Q): 3.763 -0.323 ----- 0.540 -0.761 ----- RESID 21 (Q): 2.212 -0.317 ----- 0.364 -1.079 ----- RESID 22 (N): -1.977 -0.059 ----- 0.493 1.222 ----- RESID 23 (Q): 0.281 -0.193 ----- 1.097 -0.085 ----- RESID 24 (N): -1.145 -0.251 ----- 0.950 -0.467 ----- RESID 25 (T): -5.705 0.156 ----- -1.770 0.230 ----- RESID 26 (E): 1.435 -0.167 ----- 0.891 0.254 ----- RESID 27 (I): -2.114 0.066 ----- -0.487 -0.084 ----- RESID 28 (Q): -0.766 0.242 ----- -1.430 0.827 ----- RESID 29 (T): 1.550 -0.164 ----- -0.116 0.144 ----- RESID 30 (G): 1.637 ----- ----- 1.306 ----- ----- RESID 31 (E): -0.269 -0.005 ----- 1.196 -0.360 ----- RESID 32 (V): 4.051 -0.535 ----- 1.653 -1.217 ----- RESID 33 (S): -2.138 -0.108 ----- 0.267 0.451 ----- RESID 34 (A): -2.176 0.169 ----- 1.026 0.389 ----- RESID 35 (S): -4.503 -0.866 ----- 0.028 -0.604 ----- RESID 36 (F): 3.707 0.238 ----- -3.874 -1.480 ----- RESID 37 (M): -0.226 -0.243 ----- -0.066 0.740 ----- RESID 38 (W): 0.268 -0.248 ----- 1.487 0.286 ----- RESID 39 (A): -2.428 -0.112 ----- 0.511 2.528 ----- RESID 40 (L): -2.956 -1.173 ----- 0.053 -0.785 ----- RESID 41 (A): -1.746 -0.191 ----- -0.176 -0.544 ----- RESID 42 (R): 1.748 -0.621 ----- 1.733 -1.068 ----- RESID 43 (Y): 2.621 -0.449 ----- 2.269 0.851 ----- RESID 44 (N): -1.795 -0.417 ----- 0.752 0.311 ----- RESID 45 (A): 2.943 -0.377 ----- 1.657 0.536 ----- RESID 46 (W): -1.575 -1.358 ----- 0.356 -2.859 ----- RESID 47 (F): 3.995 -1.413 ----- -0.241 -0.206 ----- RESID 48 (G): 1.102 ----- ----- -0.021 ----- ----- RESID 49 (S): 4.106 ----- ----- 2.479 0.069 ----- RESID 50 (T): -0.104 -0.521 ----- 0.907 0.479 ----- RESID 51 (S): -2.320 -0.366 ----- -1.429 -1.205 ----- RESID 52 (F): 1.479 0.142 ----- -0.277 0.191 ----- RESID 53 (E): 0.659 0.035 ----- 0.999 1.205 ----- RESID 54 (T): -6.770 0.035 ----- -1.885 2.228 ----- RESID 55 (K): -1.283 -1.252 ----- -0.607 1.332 ----- RESID 56 (E): -1.682 -0.178 ----- 0.239 -0.753 ----- RESID 57 (Q): 2.226 0.002 ----- 0.621 0.393 ----- RESID 58 (M): -0.979 -2.245 ----- -0.054 -2.133 ----- RESID 59 (Q): -2.288 -0.478 ----- 0.732 0.249 ----- RESID 60 (A): -1.364 -0.233 ----- 0.433 -0.375 ----- RESID 61 (K): -1.608 -0.160 ----- -0.605 1.076 ----- RESID 62 (K): 2.575 -0.393 ----- 1.377 1.352 ----- RESID 63 (Q): -0.172 -0.466 ----- 1.153 -0.361 ----- RESID 64 (E): 0.132 -0.105 ----- 0.593 -0.086 ----- RESID 65 (M): 3.975 -0.414 ----- 1.448 1.062 ----- RESID 66 (M): 0.783 -0.312 ----- 3.739 -0.817 ----- RESID 67 (D): 0.208 -0.488 ----- 2.439 -2.549 ----- RESID 68 (Y): 0.039 -0.293 ----- 2.232 0.020 ----- RESID 69 (Y): 0.465 0.182 ----- 2.828 -0.057 ----- RESID 70 (M): 0.956 0.347 ----- 0.974 -0.682 ----- RESID 71 (D): 3.449 -0.350 ----- 3.486 -0.539 ----- RESID 72 (R): -0.284 -0.462 ----- 0.879 -1.013 ----- RESID 73 (Y): 6.011 -0.710 ----- 6.914 0.482 ----- RESID 74 (K): -2.776 -0.174 ----- 0.390 0.246 ----- RESID 75 (E): -1.219 -0.099 ----- 0.468 0.982 ----- RESID 76 (M): 0.530 -0.012 ----- 1.739 0.155 ----- RESID 77 (L): 4.073 -0.558 ----- 1.645 -0.442 ----- RESID 78 (D): -0.147 -0.158 ----- 1.605 1.456 ----- RESID 79 (A): -1.866 -0.172 ----- 1.810 -0.555 ----- RESID 80 (N): 0.133 -0.497 ----- 4.034 0.706 ----- RESID 81 (M): 1.777 -0.308 ----- 2.365 -0.180 ----- RESID 82 (E): 0.458 0.073 ----- -0.186 1.619 ----- RESID 83 (D): -1.522 0.058 ----- 0.500 1.345 ----- RESID 84 (Y): 0.678 -0.549 ----- 2.776 0.920 ----- RESID 85 (I): -1.017 -0.180 ----- 2.864 0.623 ----- RESID 86 (E): -3.046 -0.167 ----- -0.172 0.562 ----- RESID 87 (N): -3.163 0.197 ----- -1.969 -0.245 ----- RESID 88 (F): 1.347 -0.283 ----- 1.236 2.421 ----- RESID 89 (D): -1.007 0.204 ----- 0.250 -0.770 ----- RESID 90 (H): 2.739 0.105 ----- -0.483 -0.182 ----- RESID 91 (Y): -0.950 -0.244 ----- -1.637 -1.310 ----- RESID 92 (R): 0.610 -0.099 ----- 0.786 -0.114 ----- RESID 93 (A): 1.646 -0.060 ----- 0.096 -0.376 ----- RESID 94 (T): -2.491 0.177 ----- -1.681 1.058 ----- RESID 95 (Q): 1.135 -0.152 ----- 0.944 -1.420 ----- DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 92 Average Difference: -0.069 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 93 Average Difference: 0.276 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.795 ppm Count: 94 Average Difference: -0.812 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 92 Average Difference: -0.024 +/- 1.051 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 (N): HA 4.590 4.590 4.862 -0.272 RESID 2 (N): CA 53.554 53.554 53.349 0.205 RESID 2 (N): CB 38.650 38.650 39.144 -0.493 RESID 3 (N): HA 4.526 4.526 4.997 -0.471 RESID 3 (N): CA 53.720 53.720 52.648 1.073 RESID 3 (N): CB 38.473 38.473 40.506 -2.033 RESID 4 (E): N 121.638 121.638 120.441 1.197 RESID 4 (E): HA 4.086 4.086 4.422 -0.336 RESID 4 (E): CA 57.656 57.656 57.982 -0.326 RESID 4 (E): CB 29.649 29.649 30.910 -1.261 RESID 5 (N): N 118.543 118.543 117.230 1.313 RESID 5 (N): HA 4.531 4.531 4.693 -0.162 RESID 5 (N): CA 55.114 55.114 52.971 2.143 RESID 5 (N): CB 38.417 38.417 38.989 -0.572 RESID 6 (A): N 123.531 123.531 122.160 1.371 RESID 6 (A): HA 4.057 4.057 3.989 0.068 RESID 6 (A): CA 55.266 55.266 50.988 4.278 RESID 6 (A): CB 18.099 18.099 18.934 -0.835 RESID 7 (F): N 119.588 119.588 118.389 1.199 RESID 7 (F): HA 3.777 3.777 4.745 -0.968 RESID 7 (F): CA 61.179 61.179 54.362 6.817 RESID 7 (F): CB 38.947 38.947 35.916 3.030 RESID 8 (Y): N 116.300 116.300 124.344 -8.044 RESID 8 (Y): HA 4.007 4.007 4.110 -0.103 RESID 8 (Y): CA 61.117 61.117 62.109 -0.992 RESID 8 (Y): CB 37.370 37.370 37.068 0.302 RESID 9 (A): N 124.516 124.516 118.987 5.529 RESID 9 (A): HA 4.074 4.074 4.104 -0.030 RESID 9 (A): CA 55.415 55.415 54.369 1.046 RESID 9 (A): CB 17.797 17.797 18.512 -0.714 RESID 10 (R): N 118.255 118.255 118.666 -0.411 RESID 10 (R): HA 3.857 3.857 4.347 -0.490 RESID 10 (R): CA 60.070 60.070 57.231 2.839 RESID 10 (R): CB 31.179 31.179 30.317 0.862 RESID 11 (A): N 119.258 119.258 122.370 -3.112 RESID 11 (A): HA 4.079 4.079 4.149 -0.070 RESID 11 (A): CA 55.152 55.152 54.910 0.242 RESID 11 (A): CB 19.072 19.072 18.005 1.067 RESID 12 (T): N 114.669 114.669 113.234 1.435 RESID 12 (T): HA 3.761 3.761 4.040 -0.279 RESID 12 (T): CA 67.028 67.028 66.257 0.771 RESID 12 (T): CB 68.661 68.661 68.902 -0.241 RESID 13 (E): N 120.838 120.838 120.036 0.802 RESID 13 (E): HA 3.782 3.782 4.343 -0.561 RESID 13 (E): CA 59.781 59.781 58.330 1.451 RESID 13 (E): CB 29.713 29.713 29.611 0.102 RESID 14 (L): N 119.831 119.831 121.373 -1.542 RESID 14 (L): HA 3.616 3.616 4.216 -0.600 RESID 14 (L): CA 58.363 58.363 57.907 0.456 RESID 14 (L): CB 42.109 42.109 41.388 0.721 RESID 15 (I): N 119.150 119.150 117.936 1.214 RESID 15 (I): HA 3.376 3.376 3.401 -0.025 RESID 15 (I): CA 66.274 66.274 65.047 1.227 RESID 15 (I): CB 38.343 38.343 37.477 0.866 RESID 16 (K): N 118.734 118.734 119.885 -1.151 RESID 16 (K): HA 3.808 3.808 4.019 -0.211 RESID 16 (K): CA 59.950 59.950 58.994 0.956 RESID 16 (K): CB 32.109 32.109 32.236 -0.127 RESID 17 (L): N 121.376 121.376 119.686 1.690 RESID 17 (L): HA 4.017 4.017 4.160 -0.143 RESID 17 (L): CA 57.733 57.733 57.785 -0.052 RESID 17 (L): CB 40.385 40.385 41.153 -0.768 RESID 18 (A): N 123.298 123.298 121.524 1.774 RESID 18 (A): HA 3.547 3.547 4.023 -0.476 RESID 18 (A): CA 55.031 55.031 54.840 0.190 RESID 18 (A): CB 17.716 17.716 18.297 -0.581 RESID 19 (N): N 114.581 114.581 116.210 -1.629 RESID 19 (N): HA 4.504 4.504 4.438 0.066 RESID 19 (N): CA 55.633 55.633 56.172 -0.539 RESID 19 (N): CB 37.683 37.683 38.502 -0.820 RESID 20 (Q): N 122.054 122.054 117.075 4.979 RESID 20 (Q): HA 3.959 3.959 4.720 -0.761 RESID 20 (Q): CA 58.913 58.913 56.909 2.004 RESID 20 (Q): CB 28.293 28.293 28.656 -0.363 RESID 21 (Q): N 120.962 120.962 118.146 2.816 RESID 21 (Q): HA 3.863 3.863 4.350 -0.487 RESID 21 (Q): CA 58.371 58.371 57.421 0.950 RESID 21 (Q): CB 27.603 27.603 29.877 -2.274 RESID 22 (N): N 114.486 114.486 118.677 -4.191 RESID 22 (N): HA 4.550 4.550 4.551 -0.001 RESID 22 (N): CA 53.545 53.545 54.313 -0.768 RESID 22 (N): CB 39.752 39.752 38.862 0.890 RESID 23 (Q): N 117.002 117.002 115.873 1.129 RESID 23 (Q): HA 4.121 4.121 4.196 -0.075 RESID 23 (Q): CA 56.336 56.336 56.209 0.127 RESID 23 (Q): CB 28.367 28.367 28.541 -0.174 RESID 24 (N): N 117.868 117.868 119.804 -1.936 RESID 24 (N): HA 4.554 4.554 4.718 -0.164 RESID 24 (N): CA 53.550 53.550 53.061 0.489 RESID 24 (N): CB 38.856 38.856 38.858 -0.003 RESID 25 (T): N 115.612 115.612 120.637 -5.025 RESID 25 (T): HA 4.193 4.193 4.066 0.127 RESID 25 (T): CA 63.026 63.026 64.662 -1.635 RESID 25 (T): CB 69.388 69.388 68.973 0.415 RESID 26 (E): N 119.600 119.600 118.371 1.229 RESID 26 (E): HA 4.213 4.213 4.300 -0.087 RESID 26 (E): CA 56.803 56.803 56.248 0.555 RESID 26 (E): CB 29.566 29.566 29.188 0.379 RESID 27 (I): N 118.383 118.383 121.004 -2.621 RESID 27 (I): HA 4.320 4.320 4.229 0.091 RESID 27 (I): CA 59.638 59.638 60.332 -0.694 RESID 27 (I): CB 39.531 39.531 39.406 0.126 RESID 28 (Q): N 122.321 122.321 123.107 -0.786 RESID 28 (Q): HA 4.593 4.593 4.471 0.122 RESID 28 (Q): CA 54.684 54.684 55.194 -0.510 RESID 28 (Q): CB 30.183 30.183 29.621 0.562 RESID 29 (T): N 119.517 119.517 117.021 2.496 RESID 29 (T): HA 3.916 3.916 4.015 -0.099 RESID 29 (T): CA 65.895 65.895 66.176 -0.281 RESID 29 (T): CB 68.708 68.708 68.597 0.110 RESID 30 (G): N 109.285 109.285 109.273 0.012 RESID 30 (G): CA 47.126 47.126 46.746 0.380 RESID 31 (E): N 120.940 120.940 121.594 -0.654 RESID 31 (E): HA 4.259 4.259 4.162 0.097 RESID 31 (E): CA 59.424 59.424 58.429 0.995 RESID 31 (E): CB 29.410 29.410 29.344 0.066 RESID 32 (V): N 122.718 122.718 119.044 3.674 RESID 32 (V): HA 3.568 3.568 4.050 -0.482 RESID 32 (V): CA 66.122 66.122 65.201 0.921 RESID 32 (V): CB 31.157 31.157 31.987 -0.830 RESID 33 (S): N 114.886 114.886 116.741 -1.855 RESID 33 (S): HA 4.112 4.112 4.257 -0.145 RESID 33 (S): CA 62.119 62.119 61.713 0.406 RESID 33 (S): CB 63.293 63.293 62.373 0.920 RESID 34 (A): N 121.240 121.240 123.806 -2.566 RESID 34 (A): HA 4.505 4.505 4.447 0.058 RESID 34 (A): CA 55.790 55.790 54.679 1.111 RESID 34 (A): CB 18.845 18.845 18.636 0.209 RESID 35 (S): N 111.131 111.131 116.414 -5.283 RESID 35 (S): HA 3.420 3.420 4.318 -0.898 RESID 35 (S): CA 61.316 61.316 61.596 -0.280 RESID 35 (S): CB 62.547 62.547 63.208 -0.661 RESID 36 (F): N 127.676 127.676 123.457 4.219 RESID 36 (F): HA 4.490 4.490 4.263 0.227 RESID 36 (F): CA 57.592 57.592 61.406 -3.814 RESID 36 (F): CB 38.111 38.111 39.505 -1.394 RESID 37 (M): N 119.851 119.851 120.032 -0.181 RESID 37 (M): HA 3.859 3.859 4.145 -0.286 RESID 37 (M): CA 59.444 59.444 59.283 0.161 RESID 37 (M): CB 33.517 33.517 32.869 0.648 RESID 38 (W): N 121.153 121.153 121.505 -0.352 RESID 38 (W): HA 3.981 3.981 4.209 -0.228 RESID 38 (W): CA 62.129 62.129 60.581 1.548 RESID 38 (W): CB 29.930 29.930 29.690 0.240 RESID 39 (A): N 119.518 119.518 121.908 -2.390 RESID 39 (A): HA 3.880 3.880 3.874 0.006 RESID 39 (A): CA 55.231 55.231 54.854 0.377 RESID 39 (A): CB 20.477 20.477 17.833 2.644 RESID 40 (L): N 116.794 116.794 120.300 -3.506 RESID 40 (L): HA 2.741 2.741 3.922 -1.181 RESID 40 (L): CA 56.979 56.979 57.017 -0.038 RESID 40 (L): CB 40.563 40.563 41.248 -0.685 RESID 41 (A): N 120.249 120.249 120.913 -0.664 RESID 41 (A): HA 3.663 3.663 3.941 -0.278 RESID 41 (A): CA 54.943 54.943 54.996 -0.053 RESID 41 (A): CB 17.512 17.512 18.019 -0.507 RESID 42 (R): N 118.787 118.787 116.772 2.015 RESID 42 (R): HA 3.315 3.315 4.026 -0.711 RESID 42 (R): CA 60.027 60.027 58.200 1.827 RESID 42 (R): CB 29.084 29.084 30.322 -1.238 RESID 43 (Y): N 122.429 122.429 119.418 3.011 RESID 43 (Y): HA 3.956 3.956 4.294 -0.338 RESID 43 (Y): CA 63.225 63.225 60.942 2.283 RESID 43 (Y): CB 39.819 39.819 38.940 0.879 RESID 44 (N): N 116.736 116.736 118.611 -1.875 RESID 44 (N): HA 4.170 4.170 4.631 -0.461 RESID 44 (N): CA 56.267 56.267 54.631 1.636 RESID 44 (N): CB 37.894 37.894 38.021 -0.127 RESID 45 (A): N 124.950 124.950 122.103 2.847 RESID 45 (A): HA 3.862 3.862 4.319 -0.457 RESID 45 (A): CA 55.465 55.465 53.290 2.175 RESID 45 (A): CB 18.587 18.587 17.896 0.691 RESID 46 (W): N 119.686 119.686 121.408 -1.722 RESID 46 (W): HA 2.849 2.849 4.199 -1.350 RESID 46 (W): CA 60.783 60.783 59.099 1.683 RESID 46 (W): CB 26.470 26.470 28.312 -1.842 RESID 47 (F): N 121.090 121.090 115.766 5.324 RESID 47 (F): HA 2.939 2.939 4.388 -1.449 RESID 47 (F): CA 59.116 59.116 59.970 -0.854 RESID 47 (F): CB 38.212 38.212 38.649 -0.437 RESID 48 (G): N 109.386 109.386 108.275 1.111 RESID 48 (G): CA 47.209 47.209 47.033 0.176 RESID 49 (S): N 118.098 118.098 114.103 3.995 RESID 49 (S): CA 62.016 62.016 60.356 1.659 RESID 49 (S): CB 63.411 63.411 63.284 0.127 RESID 50 (T): N 110.801 110.801 113.751 -2.950 RESID 50 (T): HA 3.851 3.851 4.575 -0.724 RESID 50 (T): CA 63.914 63.914 61.463 2.451 RESID 50 (T): CB 69.676 69.676 69.023 0.653 RESID 51 (S): N 115.249 115.249 116.929 -1.680 RESID 51 (S): HA 3.990 3.990 4.428 -0.438 RESID 51 (S): CA 59.360 59.360 60.977 -1.617 RESID 51 (S): CB 63.142 63.142 64.176 -1.034 RESID 52 (F): N 118.004 118.004 117.114 0.890 RESID 52 (F): HA 4.861 4.861 4.731 0.130 RESID 52 (F): CA 57.045 57.045 57.135 -0.090 RESID 52 (F): CB 42.165 42.165 42.022 0.144 RESID 53 (E): N 119.224 119.224 118.512 0.712 RESID 53 (E): HA 4.415 4.415 4.404 0.011 RESID 53 (E): CA 57.653 57.653 56.754 0.899 RESID 53 (E): CB 31.679 31.679 30.349 1.329 RESID 54 (T): N 105.230 105.230 110.780 -5.550 RESID 54 (T): HA 4.529 4.529 4.652 -0.123 RESID 54 (T): CA 58.360 58.360 60.002 -1.642 RESID 54 (T): CB 73.366 73.366 71.595 1.771 RESID 55 (K): N 122.509 122.509 123.697 -1.188 RESID 55 (K): HA 2.752 2.752 4.017 -1.265 RESID 55 (K): CA 58.567 58.567 59.185 -0.618 RESID 55 (K): CB 32.829 32.829 31.374 1.455 RESID 56 (E): N 117.867 117.867 119.017 -1.150 RESID 56 (E): HA 3.785 3.785 3.970 -0.185 RESID 56 (E): CA 60.334 60.334 59.533 0.801 RESID 56 (E): CB 28.185 28.185 29.183 -0.998 RESID 57 (Q): N 119.487 119.487 116.559 2.928 RESID 57 (Q): HA 3.788 3.788 3.928 -0.140 RESID 57 (Q): CA 58.056 58.056 57.043 1.013 RESID 57 (Q): CB 28.577 28.577 28.686 -0.109 RESID 58 (M): N 118.284 118.284 119.641 -1.357 RESID 58 (M): HA 2.029 2.029 4.216 -2.187 RESID 58 (M): CA 58.862 58.862 59.009 -0.147 RESID 58 (M): CB 30.814 30.814 32.979 -2.165 RESID 59 (Q): N 116.663 116.663 119.440 -2.777 RESID 59 (Q): HA 3.578 3.578 4.081 -0.503 RESID 59 (Q): CA 59.361 59.361 58.631 0.730 RESID 59 (Q): CB 28.975 28.975 28.666 0.309 RESID 60 (A): N 119.084 119.084 119.863 -0.779 RESID 60 (A): HA 4.028 4.028 4.219 -0.191 RESID 60 (A): CA 54.245 54.245 53.924 0.321 RESID 60 (A): CB 18.161 18.161 18.486 -0.325 RESID 61 (K): N 115.215 115.215 115.949 -0.734 RESID 61 (K): HA 4.517 4.517 4.894 -0.377 RESID 61 (K): CA 54.188 54.188 55.603 -1.415 RESID 61 (K): CB 33.239 33.239 33.271 -0.032 RESID 62 (K): N 122.199 122.199 120.296 1.903 RESID 62 (K): HA 3.582 3.582 4.039 -0.457 RESID 62 (K): CA 61.271 61.271 59.666 1.605 RESID 62 (K): CB 33.052 33.052 31.532 1.520 RESID 63 (Q): N 117.101 117.101 118.608 -1.507 RESID 63 (Q): HA 3.767 3.767 4.148 -0.381 RESID 63 (Q): CA 58.948 58.948 57.847 1.101 RESID 63 (Q): CB 27.823 27.823 27.999 -0.176 RESID 64 (E): N 119.459 119.459 119.224 0.235 RESID 64 (E): HA 4.035 4.035 4.152 -0.117 RESID 64 (E): CA 59.672 59.672 58.783 0.889 RESID 64 (E): CB 29.755 29.755 29.609 0.146 RESID 65 (M): N 118.493 118.493 117.393 1.100 RESID 65 (M): HA 4.077 4.077 4.295 -0.218 RESID 65 (M): CA 59.488 59.488 58.276 1.212 RESID 65 (M): CB 34.335 34.335 33.079 1.256 RESID 66 (M): N 117.848 117.848 116.080 1.768 RESID 66 (M): HA 4.127 4.127 4.209 -0.082 RESID 66 (M): CA 59.790 59.790 56.408 3.382 RESID 66 (M): CB 31.196 31.196 32.181 -0.985 RESID 67 (D): N 118.987 118.987 121.135 -2.148 RESID 67 (D): HA 4.283 4.283 4.506 -0.223 RESID 67 (D): CA 57.892 57.892 56.560 1.332 RESID 67 (D): CB 39.885 39.885 42.100 -2.216 RESID 68 (Y): N 119.790 119.790 114.797 4.993 RESID 68 (Y): HA 4.118 4.118 4.731 -0.613 RESID 68 (Y): CA 61.588 61.588 57.431 4.157 RESID 68 (Y): CB 37.806 37.806 38.683 -0.877 RESID 69 (Y): N 118.552 118.552 118.564 -0.012 RESID 69 (Y): HA 4.057 4.057 3.929 0.128 RESID 69 (Y): CA 62.536 62.536 59.699 2.837 RESID 69 (Y): CB 37.582 37.582 37.958 -0.376 RESID 70 (M): N 117.939 117.939 117.277 0.662 RESID 70 (M): HA 4.489 4.489 4.173 0.316 RESID 70 (M): CA 58.947 58.947 58.403 0.544 RESID 70 (M): CB 31.380 31.380 32.057 -0.677 RESID 71 (D): N 120.118 120.118 116.309 3.809 RESID 71 (D): HA 4.390 4.390 4.678 -0.288 RESID 71 (D): CA 57.730 57.730 55.130 2.600 RESID 71 (D): CB 40.050 40.050 40.869 -0.819 RESID 72 (R): N 118.091 118.091 118.335 -0.244 RESID 72 (R): HA 4.107 4.107 4.361 -0.254 RESID 72 (R): CA 58.260 58.260 58.587 -0.327 RESID 72 (R): CB 31.091 31.091 31.193 -0.102 RESID 73 (Y): N 121.878 121.878 114.917 6.961 RESID 73 (Y): HA 4.178 4.178 4.807 -0.629 RESID 73 (Y): CA 61.440 61.440 54.233 7.207 RESID 73 (Y): CB 38.677 38.677 37.219 1.458 RESID 74 (K): N 119.791 119.791 121.951 -2.160 RESID 74 (K): HA 3.564 3.564 3.686 -0.122 RESID 74 (K): CA 60.621 60.621 60.200 0.421 RESID 74 (K): CB 32.225 32.225 32.102 0.123 RESID 75 (E): N 116.140 116.140 117.504 -1.364 RESID 75 (E): HA 4.004 4.004 4.111 -0.107 RESID 75 (E): CA 59.293 59.293 58.723 0.570 RESID 75 (E): CB 29.627 29.627 28.770 0.857 RESID 76 (M): N 119.200 119.200 119.155 0.045 RESID 76 (M): HA 4.250 4.250 4.214 0.036 RESID 76 (M): CA 60.058 60.058 58.554 1.504 RESID 76 (M): CB 32.751 32.751 32.669 0.082 RESID 77 (L): N 125.191 125.191 120.447 4.744 RESID 77 (L): HA 3.703 3.703 3.918 -0.215 RESID 77 (L): CA 58.589 58.589 57.585 1.004 RESID 77 (L): CB 41.650 41.650 41.755 -0.105 RESID 78 (D): N 119.843 119.843 119.556 0.287 RESID 78 (D): HA 4.177 4.177 4.270 -0.093 RESID 78 (D): CA 58.584 58.584 57.829 0.755 RESID 78 (D): CB 42.352 42.352 41.042 1.310 RESID 79 (A): N 117.168 117.168 119.003 -1.835 RESID 79 (A): HA 4.077 4.077 4.102 -0.025 RESID 79 (A): CA 55.317 55.317 54.304 1.012 RESID 79 (A): CB 18.335 18.335 18.681 -0.346 RESID 80 (N): N 115.882 115.882 115.892 -0.010 RESID 80 (N): HA 4.416 4.416 4.796 -0.380 RESID 80 (N): CA 57.791 57.791 54.913 2.877 RESID 80 (N): CB 40.251 40.251 39.165 1.086 RESID 81 (M): N 120.945 120.945 119.583 1.362 RESID 81 (M): HA 4.129 4.129 4.274 -0.145 RESID 81 (M): CA 58.954 58.954 58.289 0.665 RESID 81 (M): CB 31.937 31.937 32.309 -0.371 RESID 82 (E): N 116.578 116.578 117.390 -0.812 RESID 82 (E): HA 3.979 3.979 4.062 -0.083 RESID 82 (E): CA 59.214 59.214 58.880 0.334 RESID 82 (E): CB 29.207 29.207 28.755 0.452 RESID 83 (D): N 119.199 119.199 121.276 -2.077 RESID 83 (D): HA 4.399 4.399 4.347 0.052 RESID 83 (D): CA 57.554 57.554 57.433 0.121 RESID 83 (D): CB 42.088 42.088 40.390 1.698 RESID 84 (Y): N 117.904 117.904 118.161 -0.257 RESID 84 (Y): HA 3.931 3.931 4.425 -0.494 RESID 84 (Y): CA 63.663 63.663 61.072 2.591 RESID 84 (Y): CB 39.134 39.134 38.392 0.741 RESID 85 (I): N 116.362 116.362 117.625 -1.263 RESID 85 (I): HA 3.752 3.752 3.714 0.038 RESID 85 (I): CA 66.287 66.287 64.352 1.935 RESID 85 (I): CB 38.815 38.815 38.150 0.665 RESID 86 (E): N 117.696 117.696 119.352 -1.656 RESID 86 (E): HA 3.896 3.896 4.087 -0.191 RESID 86 (E): CA 59.290 59.290 59.270 0.020 RESID 86 (E): CB 29.660 29.660 29.221 0.439 RESID 87 (N): N 113.943 113.943 116.925 -2.982 RESID 87 (N): HA 4.933 4.933 4.724 0.209 RESID 87 (N): CA 52.462 52.462 53.783 -1.321 RESID 87 (N): CB 38.847 38.847 39.089 -0.242 RESID 88 (F): N 123.733 123.733 122.774 0.959 RESID 88 (F): HA 4.141 4.141 4.290 -0.149 RESID 88 (F): CA 63.888 63.888 62.664 1.224 RESID 88 (F): CB 41.768 41.768 39.224 2.545 RESID 89 (D): N 117.257 117.257 117.950 -0.693 RESID 89 (D): HA 4.386 4.386 4.072 0.314 RESID 89 (D): CA 57.468 57.468 57.794 -0.326 RESID 89 (D): CB 39.886 39.886 40.032 -0.146 RESID 90 (H): N 121.385 121.385 120.279 1.106 RESID 90 (H): HA 4.294 4.294 4.198 0.096 RESID 90 (H): CA 59.081 59.081 59.607 -0.526 RESID 90 (H): CB 29.949 29.949 29.946 0.003 RESID 91 (Y): N 118.440 118.440 118.910 -0.470 RESID 91 (Y): HA 4.192 4.192 4.542 -0.350 RESID 91 (Y): CA 59.618 59.618 60.407 -0.790 RESID 91 (Y): CB 36.860 36.860 38.029 -1.169 RESID 92 (R): N 119.028 119.028 119.143 -0.115 RESID 92 (R): HA 4.023 4.023 3.931 0.092 RESID 92 (R): CA 57.308 57.308 57.967 -0.659 RESID 92 (R): CB 29.129 29.129 29.465 -0.336 RESID 93 (A): N 120.513 120.513 118.532 1.981 RESID 93 (A): HA 4.211 4.211 4.156 0.055 RESID 93 (A): CA 53.603 53.603 54.067 -0.464 RESID 93 (A): CB 18.864 18.864 19.397 -0.533 RESID 94 (T): N 108.668 108.668 110.117 -1.449 RESID 94 (T): HA 4.249 4.249 4.084 0.165 RESID 94 (T): CA 62.170 62.170 63.760 -1.590 RESID 94 (T): CB 70.164 70.164 68.829 1.335 RESID 95 (Q): N 122.873 122.873 121.942 0.931 RESID 95 (Q): HA 4.288 4.288 4.281 0.007 RESID 95 (Q): CA 56.073 56.073 56.399 -0.326 RESID 95 (Q): CB 28.903 28.903 29.318 -0.415 N HA C CA CB H RESID 3 (N): ----- -0.471 ----- 1.073 -2.033 ----- RESID 4 (E): 1.197 -0.336 ----- -0.326 -1.261 ----- RESID 5 (N): 1.313 -0.162 ----- 2.143 -0.572 ----- RESID 6 (A): 1.371 0.068 ----- 4.278 -0.835 ----- RESID 7 (F): 1.199 -0.968 ----- 6.817 3.030 ----- RESID 8 (Y): -8.044 -0.103 ----- -0.992 0.302 ----- RESID 9 (A): 5.529 -0.030 ----- 1.046 -0.714 ----- RESID 10 (R): -0.411 -0.490 ----- 2.839 0.862 ----- RESID 11 (A): -3.112 -0.070 ----- 0.242 1.067 ----- RESID 12 (T): 1.435 -0.279 ----- 0.771 -0.241 ----- RESID 13 (E): 0.802 -0.561 ----- 1.451 0.102 ----- RESID 14 (L): -1.542 -0.600 ----- 0.456 0.721 ----- RESID 15 (I): 1.214 -0.025 ----- 1.227 0.866 ----- RESID 16 (K): -1.151 -0.211 ----- 0.956 -0.127 ----- RESID 17 (L): 1.690 -0.143 ----- -0.052 -0.768 ----- RESID 18 (A): 1.774 -0.476 ----- 0.190 -0.581 ----- RESID 19 (N): -1.629 0.066 ----- -0.539 -0.820 ----- RESID 20 (Q): 4.979 -0.761 ----- 2.004 -0.363 ----- RESID 21 (Q): 2.816 -0.487 ----- 0.950 -2.274 ----- RESID 22 (N): -4.191 -0.001 ----- -0.768 0.890 ----- RESID 23 (Q): 1.129 -0.075 ----- 0.127 -0.174 ----- RESID 24 (N): -1.936 -0.164 ----- 0.489 -0.003 ----- RESID 25 (T): -5.025 0.127 ----- -1.635 0.415 ----- RESID 26 (E): 1.229 -0.087 ----- 0.555 0.379 ----- RESID 27 (I): -2.621 0.091 ----- -0.694 0.126 ----- RESID 28 (Q): -0.786 0.122 ----- -0.510 0.562 ----- RESID 29 (T): 2.496 -0.099 ----- -0.281 0.110 ----- RESID 30 (G): 0.012 ----- ----- 0.380 ----- ----- RESID 31 (E): -0.654 0.097 ----- 0.995 0.066 ----- RESID 32 (V): 3.674 -0.482 ----- 0.921 -0.830 ----- RESID 33 (S): -1.855 -0.145 ----- 0.406 0.920 ----- RESID 34 (A): -2.566 0.058 ----- 1.111 0.209 ----- RESID 35 (S): -5.283 -0.898 ----- -0.280 -0.661 ----- RESID 36 (F): 4.219 0.227 ----- -3.814 -1.394 ----- RESID 37 (M): -0.181 -0.286 ----- 0.161 0.648 ----- RESID 38 (W): -0.352 -0.228 ----- 1.548 0.240 ----- RESID 39 (A): -2.390 0.006 ----- 0.377 2.644 ----- RESID 40 (L): -3.506 -1.181 ----- -0.038 -0.685 ----- RESID 41 (A): -0.664 -0.278 ----- -0.053 -0.507 ----- RESID 42 (R): 2.015 -0.711 ----- 1.827 -1.238 ----- RESID 43 (Y): 3.011 -0.338 ----- 2.283 0.879 ----- RESID 44 (N): -1.875 -0.461 ----- 1.636 -0.127 ----- RESID 45 (A): 2.847 -0.457 ----- 2.175 0.691 ----- RESID 46 (W): -1.722 -1.350 ----- 1.683 -1.842 ----- RESID 47 (F): 5.324 -1.449 ----- -0.854 -0.437 ----- RESID 48 (G): 1.111 ----- ----- 0.176 ----- ----- RESID 49 (S): 3.995 ----- ----- 1.659 0.127 ----- RESID 50 (T): -2.950 -0.724 ----- 2.451 0.653 ----- RESID 51 (S): -1.680 -0.438 ----- -1.617 -1.034 ----- RESID 52 (F): 0.890 0.130 ----- -0.090 0.144 ----- RESID 53 (E): 0.712 0.011 ----- 0.899 1.329 ----- RESID 54 (T): -5.550 -0.123 ----- -1.642 1.771 ----- RESID 55 (K): -1.188 -1.265 ----- -0.618 1.455 ----- RESID 56 (E): -1.150 -0.185 ----- 0.801 -0.998 ----- RESID 57 (Q): 2.928 -0.140 ----- 1.013 -0.109 ----- RESID 58 (M): -1.357 -2.187 ----- -0.147 -2.165 ----- RESID 59 (Q): -2.777 -0.503 ----- 0.730 0.309 ----- RESID 60 (A): -0.779 -0.191 ----- 0.321 -0.325 ----- RESID 61 (K): -0.734 -0.377 ----- -1.415 -0.032 ----- RESID 62 (K): 1.903 -0.457 ----- 1.605 1.520 ----- RESID 63 (Q): -1.507 -0.381 ----- 1.101 -0.176 ----- RESID 64 (E): 0.235 -0.117 ----- 0.889 0.146 ----- RESID 65 (M): 1.100 -0.218 ----- 1.212 1.256 ----- RESID 66 (M): 1.768 -0.082 ----- 3.382 -0.985 ----- RESID 67 (D): -2.148 -0.223 ----- 1.332 -2.216 ----- RESID 68 (Y): 4.993 -0.613 ----- 4.157 -0.877 ----- RESID 69 (Y): -0.012 0.128 ----- 2.837 -0.376 ----- RESID 70 (M): 0.662 0.316 ----- 0.544 -0.677 ----- RESID 71 (D): 3.809 -0.288 ----- 2.600 -0.819 ----- RESID 72 (R): -0.244 -0.254 ----- -0.327 -0.102 ----- RESID 73 (Y): 6.961 -0.629 ----- 7.207 1.458 ----- RESID 74 (K): -2.160 -0.122 ----- 0.421 0.123 ----- RESID 75 (E): -1.364 -0.107 ----- 0.570 0.857 ----- RESID 76 (M): 0.045 0.036 ----- 1.504 0.082 ----- RESID 77 (L): 4.744 -0.215 ----- 1.004 -0.105 ----- RESID 78 (D): 0.287 -0.093 ----- 0.755 1.310 ----- RESID 79 (A): -1.835 -0.025 ----- 1.012 -0.346 ----- RESID 80 (N): -0.010 -0.380 ----- 2.877 1.086 ----- RESID 81 (M): 1.362 -0.145 ----- 0.665 -0.371 ----- RESID 82 (E): -0.812 -0.083 ----- 0.334 0.452 ----- RESID 83 (D): -2.077 0.052 ----- 0.121 1.698 ----- RESID 84 (Y): -0.257 -0.494 ----- 2.591 0.741 ----- RESID 85 (I): -1.263 0.038 ----- 1.935 0.665 ----- RESID 86 (E): -1.656 -0.191 ----- 0.020 0.439 ----- RESID 87 (N): -2.982 0.209 ----- -1.321 -0.242 ----- RESID 88 (F): 0.959 -0.149 ----- 1.224 2.545 ----- RESID 89 (D): -0.693 0.314 ----- -0.326 -0.146 ----- RESID 90 (H): 1.106 0.096 ----- -0.526 0.003 ----- RESID 91 (Y): -0.470 -0.350 ----- -0.790 -1.169 ----- RESID 92 (R): -0.115 0.092 ----- -0.659 -0.336 ----- RESID 93 (A): 1.981 0.055 ----- -0.464 -0.533 ----- RESID 94 (T): -1.449 0.165 ----- -1.590 1.335 ----- RESID 95 (Q): 0.931 0.007 ----- -0.326 -0.415 ----- DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 92 Average Difference: -0.033 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 93 Average Difference: 0.268 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.762 ppm Count: 94 Average Difference: -0.751 +/- 1.602 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 92 Average Difference: -0.040 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.590 4.590 4.782 -0.192 RESID 2 (N): CA 53.554 53.554 53.339 0.215 RESID 2 (N): CB 38.650 38.650 39.061 -0.411 RESID 3 (N): HA 4.526 4.526 4.985 -0.459 RESID 3 (N): CA 53.720 53.720 52.498 1.222 RESID 3 (N): CB 38.473 38.473 39.923 -1.450 RESID 4 (E): N 121.638 121.638 121.187 0.451 RESID 4 (E): HA 4.086 4.086 4.229 -0.143 RESID 4 (E): CA 57.656 57.656 58.167 -0.511 RESID 4 (E): CB 29.649 29.649 30.459 -0.810 RESID 5 (N): N 118.543 118.543 115.835 2.708 RESID 5 (N): HA 4.531 4.531 4.748 -0.217 RESID 5 (N): CA 55.114 55.114 53.040 2.074 RESID 5 (N): CB 38.417 38.417 39.211 -0.793 RESID 6 (A): N 123.531 123.531 123.111 0.420 RESID 6 (A): HA 4.057 4.057 3.922 0.135 RESID 6 (A): CA 55.266 55.266 51.247 4.019 RESID 6 (A): CB 18.099 18.099 18.744 -0.645 RESID 7 (F): N 119.588 119.588 117.132 2.456 RESID 7 (F): HA 3.777 3.777 4.615 -0.838 RESID 7 (F): CA 61.179 61.179 55.039 6.140 RESID 7 (F): CB 38.947 38.947 35.709 3.238 RESID 8 (Y): N 116.300 116.300 123.715 -7.415 RESID 8 (Y): HA 4.007 4.007 4.058 -0.051 RESID 8 (Y): CA 61.117 61.117 62.779 -1.662 RESID 8 (Y): CB 37.370 37.370 36.787 0.583 RESID 9 (A): N 124.516 124.516 118.291 6.225 RESID 9 (A): HA 4.074 4.074 4.164 -0.090 RESID 9 (A): CA 55.415 55.415 54.247 1.168 RESID 9 (A): CB 17.797 17.797 18.330 -0.533 RESID 10 (R): N 118.255 118.255 117.366 0.889 RESID 10 (R): HA 3.857 3.857 4.203 -0.346 RESID 10 (R): CA 60.070 60.070 57.900 2.170 RESID 10 (R): CB 31.179 31.179 30.044 1.135 RESID 11 (A): N 119.258 119.258 121.780 -2.522 RESID 11 (A): HA 4.079 4.079 4.297 -0.218 RESID 11 (A): CA 55.152 55.152 54.586 0.566 RESID 11 (A): CB 19.072 19.072 18.040 1.032 RESID 12 (T): N 114.669 114.669 115.232 -0.563 RESID 12 (T): HA 3.761 3.761 3.925 -0.164 RESID 12 (T): CA 67.028 67.028 67.544 -0.516 RESID 12 (T): CB 68.661 68.661 68.574 0.087 RESID 13 (E): N 120.838 120.838 120.643 0.195 RESID 13 (E): HA 3.782 3.782 4.226 -0.444 RESID 13 (E): CA 59.781 59.781 58.680 1.101 RESID 13 (E): CB 29.713 29.713 29.504 0.209 RESID 14 (L): N 119.831 119.831 120.570 -0.739 RESID 14 (L): HA 3.616 3.616 4.205 -0.589 RESID 14 (L): CA 58.363 58.363 57.833 0.530 RESID 14 (L): CB 42.109 42.109 41.518 0.591 RESID 15 (I): N 119.150 119.150 118.065 1.085 RESID 15 (I): HA 3.376 3.376 3.618 -0.242 RESID 15 (I): CA 66.274 66.274 64.617 1.657 RESID 15 (I): CB 38.343 38.343 37.417 0.926 RESID 16 (K): N 118.734 118.734 120.671 -1.937 RESID 16 (K): HA 3.808 3.808 4.045 -0.237 RESID 16 (K): CA 59.950 59.950 59.047 0.903 RESID 16 (K): CB 32.109 32.109 31.717 0.392 RESID 17 (L): N 121.376 121.376 119.526 1.850 RESID 17 (L): HA 4.017 4.017 4.191 -0.174 RESID 17 (L): CA 57.733 57.733 57.433 0.300 RESID 17 (L): CB 40.385 40.385 41.191 -0.805 RESID 18 (A): N 123.298 123.298 121.404 1.894 RESID 18 (A): HA 3.547 3.547 4.104 -0.557 RESID 18 (A): CA 55.031 55.031 54.713 0.318 RESID 18 (A): CB 17.716 17.716 18.576 -0.860 RESID 19 (N): N 114.581 114.581 117.442 -2.861 RESID 19 (N): HA 4.504 4.504 4.418 0.086 RESID 19 (N): CA 55.633 55.633 56.086 -0.453 RESID 19 (N): CB 37.683 37.683 37.836 -0.152 RESID 20 (Q): N 122.054 122.054 117.466 4.588 RESID 20 (Q): HA 3.959 3.959 4.315 -0.356 RESID 20 (Q): CA 58.913 58.913 58.197 0.716 RESID 20 (Q): CB 28.293 28.293 27.996 0.297 RESID 21 (Q): N 120.962 120.962 116.301 4.661 RESID 21 (Q): HA 3.863 3.863 4.231 -0.368 RESID 21 (Q): CA 58.371 58.371 57.984 0.387 RESID 21 (Q): CB 27.603 27.603 29.035 -1.432 RESID 22 (N): N 114.486 114.486 118.825 -4.339 RESID 22 (N): HA 4.550 4.550 4.490 0.060 RESID 22 (N): CA 53.545 53.545 55.301 -1.756 RESID 22 (N): CB 39.752 39.752 38.603 1.149 RESID 23 (Q): N 117.002 117.002 116.567 0.435 RESID 23 (Q): HA 4.121 4.121 4.117 0.004 RESID 23 (Q): CA 56.336 56.336 57.033 -0.697 RESID 23 (Q): CB 28.367 28.367 28.836 -0.469 RESID 24 (N): N 117.868 117.868 118.667 -0.799 RESID 24 (N): HA 4.554 4.554 4.624 -0.070 RESID 24 (N): CA 53.550 53.550 53.657 -0.107 RESID 24 (N): CB 38.856 38.856 38.815 0.042 RESID 25 (T): N 115.612 115.612 121.264 -5.652 RESID 25 (T): HA 4.193 4.193 4.043 0.150 RESID 25 (T): CA 63.026 63.026 64.538 -1.512 RESID 25 (T): CB 69.388 69.388 69.168 0.220 RESID 26 (E): N 119.600 119.600 118.358 1.242 RESID 26 (E): HA 4.213 4.213 4.252 -0.039 RESID 26 (E): CA 56.803 56.803 56.569 0.234 RESID 26 (E): CB 29.566 29.566 29.164 0.402 RESID 27 (I): N 118.383 118.383 121.352 -2.969 RESID 27 (I): HA 4.320 4.320 4.284 0.036 RESID 27 (I): CA 59.638 59.638 60.352 -0.714 RESID 27 (I): CB 39.531 39.531 39.694 -0.164 RESID 28 (Q): N 122.321 122.321 122.812 -0.491 RESID 28 (Q): HA 4.593 4.593 4.430 0.163 RESID 28 (Q): CA 54.684 54.684 55.716 -1.032 RESID 28 (Q): CB 30.183 30.183 29.143 1.040 RESID 29 (T): N 119.517 119.517 116.257 3.260 RESID 29 (T): HA 3.916 3.916 4.166 -0.250 RESID 29 (T): CA 65.895 65.895 65.308 0.587 RESID 29 (T): CB 68.708 68.708 68.438 0.270 RESID 30 (G): N 109.285 109.285 108.628 0.657 RESID 30 (G): CA 47.126 47.126 46.171 0.955 RESID 31 (E): N 120.940 120.940 121.362 -0.422 RESID 31 (E): HA 4.259 4.259 4.208 0.051 RESID 31 (E): CA 59.424 59.424 59.159 0.265 RESID 31 (E): CB 29.410 29.410 29.533 -0.123 RESID 32 (V): N 122.718 122.718 119.247 3.471 RESID 32 (V): HA 3.568 3.568 3.881 -0.313 RESID 32 (V): CA 66.122 66.122 65.798 0.324 RESID 32 (V): CB 31.157 31.157 31.039 0.118 RESID 33 (S): N 114.886 114.886 116.653 -1.767 RESID 33 (S): HA 4.112 4.112 4.180 -0.068 RESID 33 (S): CA 62.119 62.119 61.918 0.201 RESID 33 (S): CB 63.293 63.293 62.742 0.550 RESID 34 (A): N 121.240 121.240 123.747 -2.507 RESID 34 (A): HA 4.505 4.505 4.234 0.271 RESID 34 (A): CA 55.790 55.790 54.825 0.965 RESID 34 (A): CB 18.845 18.845 18.210 0.635 RESID 35 (S): N 111.131 111.131 116.191 -5.060 RESID 35 (S): HA 3.420 3.420 4.326 -0.906 RESID 35 (S): CA 61.316 61.316 62.453 -1.137 RESID 35 (S): CB 62.547 62.547 63.161 -0.614 RESID 36 (F): N 127.676 127.676 123.003 4.673 RESID 36 (F): HA 4.490 4.490 4.240 0.250 RESID 36 (F): CA 57.592 57.592 61.585 -3.993 RESID 36 (F): CB 38.111 38.111 39.299 -1.188 RESID 37 (M): N 119.851 119.851 120.158 -0.307 RESID 37 (M): HA 3.859 3.859 4.152 -0.293 RESID 37 (M): CA 59.444 59.444 58.881 0.563 RESID 37 (M): CB 33.517 33.517 32.433 1.084 RESID 38 (W): N 121.153 121.153 120.251 0.902 RESID 38 (W): HA 3.981 3.981 4.304 -0.323 RESID 38 (W): CA 62.129 62.129 60.037 2.092 RESID 38 (W): CB 29.930 29.930 29.941 -0.011 RESID 39 (A): N 119.518 119.518 122.420 -2.902 RESID 39 (A): HA 3.880 3.880 3.796 0.084 RESID 39 (A): CA 55.231 55.231 54.802 0.429 RESID 39 (A): CB 20.477 20.477 17.835 2.642 RESID 40 (L): N 116.794 116.794 119.066 -2.272 RESID 40 (L): HA 2.741 2.741 3.889 -1.148 RESID 40 (L): CA 56.979 56.979 57.031 -0.052 RESID 40 (L): CB 40.563 40.563 41.246 -0.683 RESID 41 (A): N 120.249 120.249 121.413 -1.164 RESID 41 (A): HA 3.663 3.663 3.843 -0.180 RESID 41 (A): CA 54.943 54.943 55.025 -0.082 RESID 41 (A): CB 17.512 17.512 17.904 -0.392 RESID 42 (R): N 118.787 118.787 117.620 1.167 RESID 42 (R): HA 3.315 3.315 3.817 -0.502 RESID 42 (R): CA 60.027 60.027 58.833 1.194 RESID 42 (R): CB 29.084 29.084 30.020 -0.936 RESID 43 (Y): N 122.429 122.429 119.602 2.827 RESID 43 (Y): HA 3.956 3.956 4.132 -0.176 RESID 43 (Y): CA 63.225 63.225 60.989 2.236 RESID 43 (Y): CB 39.819 39.819 38.542 1.277 RESID 44 (N): N 116.736 116.736 116.823 -0.087 RESID 44 (N): HA 4.170 4.170 4.610 -0.440 RESID 44 (N): CA 56.267 56.267 55.084 1.183 RESID 44 (N): CB 37.894 37.894 38.244 -0.350 RESID 45 (A): N 124.950 124.950 122.167 2.783 RESID 45 (A): HA 3.862 3.862 4.260 -0.398 RESID 45 (A): CA 55.465 55.465 54.394 1.071 RESID 45 (A): CB 18.587 18.587 18.045 0.542 RESID 46 (W): N 119.686 119.686 121.066 -1.380 RESID 46 (W): HA 2.849 2.849 4.134 -1.285 RESID 46 (W): CA 60.783 60.783 60.790 -0.007 RESID 46 (W): CB 26.470 26.470 29.056 -2.586 RESID 47 (F): N 121.090 121.090 116.681 4.409 RESID 47 (F): HA 2.939 2.939 4.452 -1.513 RESID 47 (F): CA 59.116 59.116 59.205 -0.088 RESID 47 (F): CB 38.212 38.212 38.566 -0.353 RESID 48 (G): N 109.386 109.386 108.383 1.003 RESID 48 (G): CA 47.209 47.209 47.425 -0.216 RESID 49 (S): N 118.098 118.098 113.428 4.670 RESID 49 (S): CA 62.016 62.016 59.798 2.218 RESID 49 (S): CB 63.411 63.411 63.340 0.071 RESID 50 (T): N 110.801 110.801 109.574 1.227 RESID 50 (T): HA 3.851 3.851 4.354 -0.503 RESID 50 (T): CA 63.914 63.914 62.408 1.506 RESID 50 (T): CB 69.676 69.676 69.695 -0.019 RESID 51 (S): N 115.249 115.249 117.093 -1.844 RESID 51 (S): HA 3.990 3.990 4.296 -0.306 RESID 51 (S): CA 59.360 59.360 60.543 -1.183 RESID 51 (S): CB 63.142 63.142 63.915 -0.773 RESID 52 (F): N 118.004 118.004 117.025 0.979 RESID 52 (F): HA 4.861 4.861 4.675 0.186 RESID 52 (F): CA 57.045 57.045 57.127 -0.082 RESID 52 (F): CB 42.165 42.165 42.072 0.093 RESID 53 (E): N 119.224 119.224 118.925 0.299 RESID 53 (E): HA 4.415 4.415 4.318 0.097 RESID 53 (E): CA 57.653 57.653 57.327 0.326 RESID 53 (E): CB 31.679 31.679 30.247 1.433 RESID 54 (T): N 105.230 105.230 111.474 -6.244 RESID 54 (T): HA 4.529 4.529 4.528 0.001 RESID 54 (T): CA 58.360 58.360 59.722 -1.363 RESID 54 (T): CB 73.366 73.366 72.168 1.198 RESID 55 (K): N 122.509 122.509 122.394 0.115 RESID 55 (K): HA 2.752 2.752 3.968 -1.216 RESID 55 (K): CA 58.567 58.567 59.105 -0.538 RESID 55 (K): CB 32.829 32.829 31.850 0.979 RESID 56 (E): N 117.867 117.867 119.308 -1.441 RESID 56 (E): HA 3.785 3.785 3.971 -0.186 RESID 56 (E): CA 60.334 60.334 59.614 0.720 RESID 56 (E): CB 28.185 28.185 29.192 -1.008 RESID 57 (Q): N 119.487 119.487 117.801 1.686 RESID 57 (Q): HA 3.788 3.788 3.828 -0.040 RESID 57 (Q): CA 58.056 58.056 57.581 0.475 RESID 57 (Q): CB 28.577 28.577 28.343 0.234 RESID 58 (M): N 118.284 118.284 119.641 -1.357 RESID 58 (M): HA 2.029 2.029 4.253 -2.224 RESID 58 (M): CA 58.862 58.862 58.957 -0.095 RESID 58 (M): CB 30.814 30.814 32.677 -1.863 RESID 59 (Q): N 116.663 116.663 118.437 -1.774 RESID 59 (Q): HA 3.578 3.578 4.046 -0.468 RESID 59 (Q): CA 59.361 59.361 58.728 0.633 RESID 59 (Q): CB 28.975 28.975 29.003 -0.028 RESID 60 (A): N 119.084 119.084 121.490 -2.406 RESID 60 (A): HA 4.028 4.028 4.163 -0.135 RESID 60 (A): CA 54.245 54.245 54.485 -0.240 RESID 60 (A): CB 18.161 18.161 18.489 -0.328 RESID 61 (K): N 115.215 115.215 116.921 -1.706 RESID 61 (K): HA 4.517 4.517 4.789 -0.272 RESID 61 (K): CA 54.188 54.188 54.826 -0.638 RESID 61 (K): CB 33.239 33.239 31.424 1.815 RESID 62 (K): N 122.199 122.199 119.903 2.296 RESID 62 (K): HA 3.582 3.582 3.969 -0.387 RESID 62 (K): CA 61.271 61.271 59.738 1.533 RESID 62 (K): CB 33.052 33.052 31.595 1.457 RESID 63 (Q): N 117.101 117.101 118.337 -1.236 RESID 63 (Q): HA 3.767 3.767 4.158 -0.391 RESID 63 (Q): CA 58.948 58.948 57.987 0.961 RESID 63 (Q): CB 27.823 27.823 28.387 -0.564 RESID 64 (E): N 119.459 119.459 117.622 1.837 RESID 64 (E): HA 4.035 4.035 4.295 -0.260 RESID 64 (E): CA 59.672 59.672 58.579 1.093 RESID 64 (E): CB 29.755 29.755 29.979 -0.224 RESID 65 (M): N 118.493 118.493 116.641 1.852 RESID 65 (M): HA 4.077 4.077 4.346 -0.269 RESID 65 (M): CA 59.488 59.488 58.160 1.327 RESID 65 (M): CB 34.335 34.335 33.262 1.073 RESID 66 (M): N 117.848 117.848 118.204 -0.356 RESID 66 (M): HA 4.127 4.127 4.378 -0.251 RESID 66 (M): CA 59.790 59.790 57.400 2.390 RESID 66 (M): CB 31.196 31.196 32.237 -1.041 RESID 67 (D): N 118.987 118.987 121.128 -2.141 RESID 67 (D): HA 4.283 4.283 4.415 -0.132 RESID 67 (D): CA 57.892 57.892 57.381 0.511 RESID 67 (D): CB 39.885 39.885 40.910 -1.024 RESID 68 (Y): N 119.790 119.790 116.477 3.313 RESID 68 (Y): HA 4.118 4.118 4.833 -0.715 RESID 68 (Y): CA 61.588 61.588 58.843 2.745 RESID 68 (Y): CB 37.806 37.806 38.968 -1.162 RESID 69 (Y): N 118.552 118.552 117.463 1.089 RESID 69 (Y): HA 4.057 4.057 4.343 -0.286 RESID 69 (Y): CA 62.536 62.536 59.242 3.295 RESID 69 (Y): CB 37.582 37.582 38.159 -0.577 RESID 70 (M): N 117.939 117.939 116.981 0.958 RESID 70 (M): HA 4.489 4.489 4.264 0.225 RESID 70 (M): CA 58.947 58.947 58.220 0.727 RESID 70 (M): CB 31.380 31.380 33.156 -1.776 RESID 71 (D): N 120.118 120.118 118.203 1.915 RESID 71 (D): HA 4.390 4.390 4.778 -0.388 RESID 71 (D): CA 57.730 57.730 54.280 3.450 RESID 71 (D): CB 40.050 40.050 40.453 -0.404 RESID 72 (R): N 118.091 118.091 122.978 -4.887 RESID 72 (R): HA 4.107 4.107 4.568 -0.461 RESID 72 (R): CA 58.260 58.260 56.984 1.276 RESID 72 (R): CB 31.091 31.091 32.801 -1.710 RESID 73 (Y): N 121.878 121.878 119.818 2.060 RESID 73 (Y): HA 4.178 4.178 4.634 -0.456 RESID 73 (Y): CA 61.440 61.440 56.205 5.235 RESID 73 (Y): CB 38.677 38.677 37.340 1.337 RESID 74 (K): N 119.791 119.791 122.136 -2.345 RESID 74 (K): HA 3.564 3.564 3.592 -0.028 RESID 74 (K): CA 60.621 60.621 60.126 0.495 RESID 74 (K): CB 32.225 32.225 31.924 0.301 RESID 75 (E): N 116.140 116.140 117.804 -1.664 RESID 75 (E): HA 4.004 4.004 4.056 -0.052 RESID 75 (E): CA 59.293 59.293 58.784 0.509 RESID 75 (E): CB 29.627 29.627 28.798 0.829 RESID 76 (M): N 119.200 119.200 119.144 0.056 RESID 76 (M): HA 4.250 4.250 4.147 0.103 RESID 76 (M): CA 60.058 60.058 58.694 1.363 RESID 76 (M): CB 32.751 32.751 32.730 0.021 RESID 77 (L): N 125.191 125.191 119.332 5.859 RESID 77 (L): HA 3.703 3.703 3.947 -0.244 RESID 77 (L): CA 58.589 58.589 57.382 1.207 RESID 77 (L): CB 41.650 41.650 41.831 -0.181 RESID 78 (D): N 119.843 119.843 120.440 -0.597 RESID 78 (D): HA 4.177 4.177 4.309 -0.132 RESID 78 (D): CA 58.584 58.584 57.312 1.272 RESID 78 (D): CB 42.352 42.352 40.883 1.469 RESID 79 (A): N 117.168 117.168 120.023 -2.855 RESID 79 (A): HA 4.077 4.077 4.207 -0.130 RESID 79 (A): CA 55.317 55.317 54.013 1.304 RESID 79 (A): CB 18.335 18.335 18.734 -0.399 RESID 80 (N): N 115.882 115.882 114.952 0.930 RESID 80 (N): HA 4.416 4.416 4.874 -0.458 RESID 80 (N): CA 57.791 57.791 52.998 4.793 RESID 80 (N): CB 40.251 40.251 39.691 0.560 RESID 81 (M): N 120.945 120.945 119.159 1.786 RESID 81 (M): HA 4.129 4.129 4.475 -0.346 RESID 81 (M): CA 58.954 58.954 55.954 3.000 RESID 81 (M): CB 31.937 31.937 33.464 -1.527 RESID 82 (E): N 116.578 116.578 113.999 2.579 RESID 82 (E): HA 3.979 3.979 3.980 -0.001 RESID 82 (E): CA 59.214 59.214 58.238 0.976 RESID 82 (E): CB 29.207 29.207 28.595 0.612 RESID 83 (D): N 119.199 119.199 119.480 -0.281 RESID 83 (D): HA 4.399 4.399 4.269 0.130 RESID 83 (D): CA 57.554 57.554 56.858 0.696 RESID 83 (D): CB 42.088 42.088 40.515 1.573 RESID 84 (Y): N 117.904 117.904 116.065 1.839 RESID 84 (Y): HA 3.931 3.931 4.689 -0.758 RESID 84 (Y): CA 63.663 63.663 59.338 4.325 RESID 84 (Y): CB 39.134 39.134 38.281 0.853 RESID 85 (I): N 116.362 116.362 118.761 -2.399 RESID 85 (I): HA 3.752 3.752 3.896 -0.144 RESID 85 (I): CA 66.287 66.287 63.825 2.462 RESID 85 (I): CB 38.815 38.815 38.052 0.763 RESID 86 (E): N 117.696 117.696 119.908 -2.212 RESID 86 (E): HA 3.896 3.896 4.114 -0.218 RESID 86 (E): CA 59.290 59.290 59.206 0.083 RESID 86 (E): CB 29.660 29.660 29.216 0.444 RESID 87 (N): N 113.943 113.943 117.432 -3.489 RESID 87 (N): HA 4.933 4.933 4.764 0.169 RESID 87 (N): CA 52.462 52.462 54.036 -1.574 RESID 87 (N): CB 38.847 38.847 38.685 0.162 RESID 88 (F): N 123.733 123.733 122.662 1.071 RESID 88 (F): HA 4.141 4.141 4.406 -0.265 RESID 88 (F): CA 63.888 63.888 62.203 1.685 RESID 88 (F): CB 41.768 41.768 39.380 2.388 RESID 89 (D): N 117.257 117.257 118.196 -0.939 RESID 89 (D): HA 4.386 4.386 4.116 0.270 RESID 89 (D): CA 57.468 57.468 57.795 -0.327 RESID 89 (D): CB 39.886 39.886 40.189 -0.303 RESID 90 (H): N 121.385 121.385 120.443 0.942 RESID 90 (H): HA 4.294 4.294 4.181 0.114 RESID 90 (H): CA 59.081 59.081 59.492 -0.411 RESID 90 (H): CB 29.949 29.949 30.002 -0.053 RESID 91 (Y): N 118.440 118.440 120.750 -2.310 RESID 91 (Y): HA 4.192 4.192 4.578 -0.386 RESID 91 (Y): CA 59.618 59.618 61.339 -1.721 RESID 91 (Y): CB 36.860 36.860 38.252 -1.392 RESID 92 (R): N 119.028 119.028 119.654 -0.626 RESID 92 (R): HA 4.023 4.023 3.929 0.094 RESID 92 (R): CA 57.308 57.308 57.406 -0.098 RESID 92 (R): CB 29.129 29.129 29.363 -0.234 RESID 93 (A): N 120.513 120.513 119.063 1.450 RESID 93 (A): HA 4.211 4.211 4.318 -0.107 RESID 93 (A): CA 53.603 53.603 53.492 0.111 RESID 93 (A): CB 18.864 18.864 19.827 -0.963 RESID 94 (T): N 108.668 108.668 110.862 -2.194 RESID 94 (T): HA 4.249 4.249 4.219 0.030 RESID 94 (T): CA 62.170 62.170 62.595 -0.425 RESID 94 (T): CB 70.164 70.164 69.119 1.045 RESID 95 (Q): N 122.873 122.873 122.430 0.443 RESID 95 (Q): HA 4.288 4.288 4.288 0.000 RESID 95 (Q): CA 56.073 56.073 56.857 -0.784 RESID 95 (Q): CB 28.903 28.903 29.421 -0.518 N HA C CA CB H RESID 3 (N): ----- -0.459 ----- 1.222 -1.450 ----- RESID 4 (E): 0.451 -0.143 ----- -0.511 -0.810 ----- RESID 5 (N): 2.708 -0.217 ----- 2.074 -0.793 ----- RESID 6 (A): 0.420 0.135 ----- 4.019 -0.645 ----- RESID 7 (F): 2.456 -0.838 ----- 6.140 3.238 ----- RESID 8 (Y): -7.415 -0.051 ----- -1.662 0.583 ----- RESID 9 (A): 6.225 -0.090 ----- 1.168 -0.533 ----- RESID 10 (R): 0.889 -0.346 ----- 2.170 1.135 ----- RESID 11 (A): -2.522 -0.218 ----- 0.566 1.032 ----- RESID 12 (T): -0.563 -0.164 ----- -0.516 0.087 ----- RESID 13 (E): 0.195 -0.444 ----- 1.101 0.209 ----- RESID 14 (L): -0.739 -0.589 ----- 0.530 0.591 ----- RESID 15 (I): 1.085 -0.242 ----- 1.657 0.926 ----- RESID 16 (K): -1.937 -0.237 ----- 0.903 0.392 ----- RESID 17 (L): 1.850 -0.174 ----- 0.300 -0.805 ----- RESID 18 (A): 1.894 -0.557 ----- 0.318 -0.860 ----- RESID 19 (N): -2.861 0.086 ----- -0.453 -0.152 ----- RESID 20 (Q): 4.588 -0.356 ----- 0.716 0.297 ----- RESID 21 (Q): 4.661 -0.368 ----- 0.387 -1.432 ----- RESID 22 (N): -4.339 0.060 ----- -1.756 1.149 ----- RESID 23 (Q): 0.435 0.004 ----- -0.697 -0.469 ----- RESID 24 (N): -0.799 -0.070 ----- -0.107 0.042 ----- RESID 25 (T): -5.652 0.150 ----- -1.512 0.220 ----- RESID 26 (E): 1.242 -0.039 ----- 0.234 0.402 ----- RESID 27 (I): -2.969 0.036 ----- -0.714 -0.164 ----- RESID 28 (Q): -0.491 0.163 ----- -1.032 1.040 ----- RESID 29 (T): 3.260 -0.250 ----- 0.587 0.270 ----- RESID 30 (G): 0.657 ----- ----- 0.955 ----- ----- RESID 31 (E): -0.422 0.051 ----- 0.265 -0.123 ----- RESID 32 (V): 3.471 -0.313 ----- 0.324 0.118 ----- RESID 33 (S): -1.767 -0.068 ----- 0.201 0.550 ----- RESID 34 (A): -2.507 0.271 ----- 0.965 0.635 ----- RESID 35 (S): -5.060 -0.906 ----- -1.137 -0.614 ----- RESID 36 (F): 4.673 0.250 ----- -3.993 -1.188 ----- RESID 37 (M): -0.307 -0.293 ----- 0.563 1.084 ----- RESID 38 (W): 0.902 -0.323 ----- 2.092 -0.011 ----- RESID 39 (A): -2.902 0.084 ----- 0.429 2.642 ----- RESID 40 (L): -2.272 -1.148 ----- -0.052 -0.683 ----- RESID 41 (A): -1.164 -0.180 ----- -0.082 -0.392 ----- RESID 42 (R): 1.167 -0.502 ----- 1.194 -0.936 ----- RESID 43 (Y): 2.827 -0.176 ----- 2.236 1.277 ----- RESID 44 (N): -0.087 -0.440 ----- 1.183 -0.350 ----- RESID 45 (A): 2.783 -0.398 ----- 1.071 0.542 ----- RESID 46 (W): -1.380 -1.285 ----- -0.007 -2.586 ----- RESID 47 (F): 4.409 -1.513 ----- -0.088 -0.353 ----- RESID 48 (G): 1.003 ----- ----- -0.216 ----- ----- RESID 49 (S): 4.670 ----- ----- 2.218 0.071 ----- RESID 50 (T): 1.227 -0.503 ----- 1.506 -0.019 ----- RESID 51 (S): -1.844 -0.306 ----- -1.183 -0.773 ----- RESID 52 (F): 0.979 0.186 ----- -0.082 0.093 ----- RESID 53 (E): 0.299 0.097 ----- 0.326 1.433 ----- RESID 54 (T): -6.244 0.001 ----- -1.363 1.198 ----- RESID 55 (K): 0.115 -1.216 ----- -0.538 0.979 ----- RESID 56 (E): -1.441 -0.186 ----- 0.720 -1.008 ----- RESID 57 (Q): 1.686 -0.040 ----- 0.475 0.234 ----- RESID 58 (M): -1.357 -2.224 ----- -0.095 -1.863 ----- RESID 59 (Q): -1.774 -0.468 ----- 0.633 -0.028 ----- RESID 60 (A): -2.406 -0.135 ----- -0.240 -0.328 ----- RESID 61 (K): -1.706 -0.272 ----- -0.638 1.815 ----- RESID 62 (K): 2.296 -0.387 ----- 1.533 1.457 ----- RESID 63 (Q): -1.236 -0.391 ----- 0.961 -0.564 ----- RESID 64 (E): 1.837 -0.260 ----- 1.093 -0.224 ----- RESID 65 (M): 1.852 -0.269 ----- 1.327 1.073 ----- RESID 66 (M): -0.356 -0.251 ----- 2.390 -1.041 ----- RESID 67 (D): -2.141 -0.132 ----- 0.511 -1.024 ----- RESID 68 (Y): 3.313 -0.715 ----- 2.745 -1.162 ----- RESID 69 (Y): 1.089 -0.286 ----- 3.295 -0.577 ----- RESID 70 (M): 0.958 0.225 ----- 0.727 -1.776 ----- RESID 71 (D): 1.915 -0.388 ----- 3.450 -0.404 ----- RESID 72 (R): -4.887 -0.461 ----- 1.276 -1.710 ----- RESID 73 (Y): 2.060 -0.456 ----- 5.235 1.337 ----- RESID 74 (K): -2.345 -0.028 ----- 0.495 0.301 ----- RESID 75 (E): -1.664 -0.052 ----- 0.509 0.829 ----- RESID 76 (M): 0.056 0.103 ----- 1.363 0.021 ----- RESID 77 (L): 5.859 -0.244 ----- 1.207 -0.181 ----- RESID 78 (D): -0.597 -0.132 ----- 1.272 1.469 ----- RESID 79 (A): -2.855 -0.130 ----- 1.304 -0.399 ----- RESID 80 (N): 0.930 -0.458 ----- 4.793 0.560 ----- RESID 81 (M): 1.786 -0.346 ----- 3.000 -1.527 ----- RESID 82 (E): 2.579 -0.001 ----- 0.976 0.612 ----- RESID 83 (D): -0.281 0.130 ----- 0.696 1.573 ----- RESID 84 (Y): 1.839 -0.758 ----- 4.325 0.853 ----- RESID 85 (I): -2.399 -0.144 ----- 2.462 0.763 ----- RESID 86 (E): -2.212 -0.218 ----- 0.083 0.444 ----- RESID 87 (N): -3.489 0.169 ----- -1.574 0.162 ----- RESID 88 (F): 1.071 -0.265 ----- 1.685 2.388 ----- RESID 89 (D): -0.939 0.270 ----- -0.327 -0.303 ----- RESID 90 (H): 0.942 0.114 ----- -0.411 -0.053 ----- RESID 91 (Y): -2.310 -0.386 ----- -1.721 -1.392 ----- RESID 92 (R): -0.626 0.094 ----- -0.098 -0.234 ----- RESID 93 (A): 1.450 -0.107 ----- 0.111 -0.963 ----- RESID 94 (T): -2.194 0.030 ----- -0.425 1.045 ----- RESID 95 (Q): 0.443 0.000 ----- -0.784 -0.518 ----- DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 92 Average Difference: -0.000 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 93 Average Difference: 0.257 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.713 ppm Count: 94 Average Difference: -0.707 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 92 Average Difference: -0.058 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm