For BMRB entry 25828: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 120.537 0.427 RESID 2 (I): HA 3.809 3.809 4.411 -0.602 RESID 2 (I): CA 61.675 61.675 62.083 -0.408 RESID 2 (I): CB 36.000 36.000 39.568 -3.567 RESID 2 (I): H 7.918 7.918 9.060 -1.142 RESID 3 (A): N 106.040 106.040 122.889 -16.849 RESID 3 (A): HA 4.049 4.049 4.160 -0.111 RESID 3 (A): CA 53.240 53.240 55.481 -2.241 RESID 3 (A): CB 15.400 15.400 18.453 -3.053 RESID 3 (A): H 11.630 11.630 7.779 3.851 RESID 4 (Q): N 120.990 120.990 117.532 3.458 RESID 4 (Q): HA 3.737 3.737 3.980 -0.243 RESID 4 (Q): CA 57.403 57.403 59.175 -1.772 RESID 4 (Q): CB 26.800 26.800 28.056 -1.256 RESID 4 (Q): H 9.827 9.827 8.795 1.032 RESID 5 (Q): N 118.100 118.100 121.019 -2.919 RESID 5 (Q): HA 3.990 3.990 4.154 -0.164 RESID 5 (Q): CA 56.438 56.438 58.486 -2.048 RESID 5 (Q): CB 26.000 26.000 28.206 -2.206 RESID 5 (Q): H 8.519 8.519 8.178 0.341 RESID 6 (W): N 123.530 123.530 120.976 2.554 RESID 6 (W): HA 4.077 4.077 4.350 -0.273 RESID 6 (W): CA 59.920 59.920 60.948 -1.028 RESID 6 (W): CB 26.200 26.200 29.783 -3.583 RESID 6 (W): H 8.240 8.240 8.219 0.021 RESID 7 (I): N 119.344 119.344 119.127 0.217 RESID 7 (I): HA 3.287 3.287 3.501 -0.214 RESID 7 (I): CA 62.515 62.515 65.178 -2.663 RESID 7 (I): CB 34.890 34.890 38.240 -3.350 RESID 7 (I): H 8.621 8.621 8.290 0.331 RESID 8 (Q): N 115.903 115.903 115.505 0.398 RESID 8 (Q): HA 3.880 3.880 4.113 -0.233 RESID 8 (Q): CA 56.300 56.300 57.439 -1.139 RESID 8 (Q): CB 25.000 25.000 28.443 -3.443 RESID 8 (Q): H 7.933 7.933 7.999 -0.066 RESID 9 (S): N 114.549 114.549 112.766 1.783 RESID 9 (S): HA 4.184 4.184 4.543 -0.359 RESID 9 (S): CA 58.192 58.192 58.658 -0.466 RESID 9 (S): CB 60.685 60.685 64.334 -3.648 RESID 9 (S): H 7.968 7.968 7.656 0.312 RESID 10 (K): N 120.004 120.004 120.909 -0.905 RESID 10 (K): HA 4.541 4.541 4.785 -0.244 RESID 10 (K): CA 51.710 51.710 55.521 -3.811 RESID 10 (K): CB 28.700 28.700 33.306 -4.606 RESID 10 (K): H 7.264 7.264 7.920 -0.656 RESID 11 (R): N 122.460 122.460 119.669 2.791 RESID 11 (R): HA 3.556 3.556 3.759 -0.203 RESID 11 (R): CA 58.833 58.833 60.104 -1.271 RESID 11 (R): CB 29.200 29.200 28.936 0.264 RESID 11 (R): H 6.859 6.859 7.956 -1.097 RESID 12 (E): N 115.146 115.146 119.209 -4.063 RESID 12 (E): HA 3.876 3.876 4.090 -0.214 RESID 12 (E): CA 56.171 56.171 58.697 -2.526 RESID 12 (E): CB 25.900 25.900 29.104 -3.204 RESID 12 (E): H 8.422 8.422 8.547 -0.125 RESID 13 (D): N 119.470 119.470 121.207 -1.737 RESID 13 (D): HA 4.409 4.409 4.344 0.065 RESID 13 (D): CA 54.461 54.461 57.785 -3.324 RESID 13 (D): CB 37.500 37.500 40.519 -3.019 RESID 13 (D): H 7.447 7.447 7.602 -0.155 RESID 14 (I): N 120.650 120.650 120.960 -0.310 RESID 14 (I): HA 3.358 3.358 3.589 -0.231 RESID 14 (I): CA 63.971 63.971 65.618 -1.647 RESID 14 (I): CB 34.700 34.700 37.895 -3.195 RESID 14 (I): H 8.255 8.255 8.341 -0.086 RESID 15 (V): N 119.480 119.480 118.060 1.420 RESID 15 (V): HA 3.416 3.416 3.657 -0.241 RESID 15 (V): CA 64.250 64.250 65.902 -1.652 RESID 15 (V): CB 28.700 28.700 31.081 -2.381 RESID 15 (V): H 8.057 8.057 8.412 -0.355 RESID 16 (N): N 113.947 113.947 116.739 -2.792 RESID 16 (N): HA 4.511 4.511 4.556 -0.044 RESID 16 (N): CA 53.280 53.280 55.343 -2.063 RESID 16 (N): CB 36.680 36.680 38.893 -2.213 RESID 16 (N): H 7.703 7.703 7.857 -0.154 RESID 17 (Q): N 115.168 115.168 118.993 -3.825 RESID 17 (Q): HA 4.298 4.298 4.256 0.042 RESID 17 (Q): CA 54.940 54.940 57.046 -2.106 RESID 17 (Q): CB 28.700 28.700 29.230 -0.530 RESID 17 (Q): H 8.166 8.166 8.120 0.046 RESID 18 (M): N 122.494 122.494 117.658 4.836 RESID 18 (M): HA 4.097 4.097 4.428 -0.331 RESID 18 (M): CA 55.343 55.343 56.344 -1.001 RESID 18 (M): CB 28.200 28.200 33.936 -5.736 RESID 18 (M): H 8.969 8.969 8.350 0.619 RESID 19 (T): N 119.810 119.810 108.049 11.761 RESID 19 (T): HA 4.207 4.207 4.626 -0.419 RESID 19 (T): CA 59.018 59.018 59.258 -0.240 RESID 19 (T): CB 68.300 68.300 72.090 -3.790 RESID 19 (T): H 9.085 9.085 7.553 1.532 RESID 20 (E): N 121.400 121.400 120.637 0.763 RESID 20 (E): HA 3.764 3.764 3.980 -0.216 RESID 20 (E): CA 57.632 57.632 60.348 -2.716 RESID 20 (E): CB 26.600 26.600 29.369 -2.769 RESID 20 (E): H 9.134 9.134 8.986 0.148 RESID 21 (A): N 120.170 120.170 121.545 -1.375 RESID 21 (A): HA 4.168 4.168 4.106 0.062 RESID 21 (A): CA 52.530 52.530 55.146 -2.616 RESID 21 (A): CB 15.200 15.200 18.064 -2.864 RESID 21 (A): H 8.298 8.298 7.735 0.563 RESID 22 (C): N 119.368 119.368 117.502 1.866 RESID 22 (C): HA 3.712 3.712 4.115 -0.403 RESID 22 (C): CA 59.660 59.660 63.345 -3.685 RESID 22 (C): CB 24.270 24.270 27.727 -3.458 RESID 22 (C): H 7.996 7.996 7.507 0.489 RESID 23 (L): N 124.988 124.988 121.837 3.151 RESID 23 (L): HA 3.961 3.961 3.904 0.057 RESID 23 (L): CA 56.180 56.180 58.466 -2.286 RESID 23 (L): CB 38.220 38.220 41.575 -3.355 RESID 23 (L): H 8.576 8.576 8.534 0.042 RESID 24 (N): N 119.040 119.040 117.066 1.974 RESID 24 (N): HA 4.333 4.333 4.296 0.037 RESID 24 (N): CA 54.010 54.010 56.673 -2.663 RESID 24 (N): CB 35.200 35.200 38.489 -3.289 RESID 24 (N): H 8.548 8.548 8.525 0.023 RESID 25 (Q): N 118.654 118.654 119.280 -0.626 RESID 25 (Q): HA 4.125 4.125 4.043 0.082 RESID 25 (Q): CA 56.216 56.216 59.366 -3.150 RESID 25 (Q): CB 26.300 26.300 28.464 -2.164 RESID 25 (Q): H 8.465 8.465 8.302 0.163 RESID 26 (S): N 118.657 118.657 116.316 2.341 RESID 26 (S): HA 3.896 3.896 4.063 -0.167 RESID 26 (S): CA 61.310 61.310 61.748 -0.438 RESID 26 (S): CB 59.973 59.973 62.883 -2.909 RESID 26 (S): H 8.619 8.619 8.285 0.334 RESID 27 (L): N 121.907 121.907 122.196 -0.289 RESID 27 (L): HA 3.835 3.835 3.865 -0.030 RESID 27 (L): CA 55.876 55.876 58.038 -2.162 RESID 27 (L): CB 38.766 38.766 41.810 -3.044 RESID 27 (L): H 8.336 8.336 8.409 -0.073 RESID 28 (D): N 117.799 117.799 119.154 -1.355 RESID 28 (D): HA 4.463 4.463 4.367 0.096 RESID 28 (D): CA 54.917 54.917 57.562 -2.645 RESID 28 (D): CB 37.800 37.800 40.981 -3.181 RESID 28 (D): H 8.075 8.075 8.506 -0.431 RESID 29 (A): N 123.542 123.542 122.539 1.003 RESID 29 (A): HA 4.128 4.128 4.097 0.031 RESID 29 (A): CA 52.174 52.174 55.127 -2.953 RESID 29 (A): CB 16.100 16.100 18.425 -2.325 RESID 29 (A): H 7.981 7.981 8.097 -0.116 RESID 30 (L): N 118.843 118.843 119.302 -0.459 RESID 30 (L): HA 3.789 3.789 3.855 -0.066 RESID 30 (L): CA 55.500 55.500 57.764 -2.264 RESID 30 (L): CB 39.500 39.500 41.724 -2.224 RESID 30 (L): H 8.436 8.436 8.384 0.052 RESID 31 (L): N 122.068 122.068 120.805 1.263 RESID 31 (L): HA 4.157 4.157 4.140 0.017 RESID 31 (L): CA 55.650 55.650 57.588 -1.938 RESID 31 (L): CB 39.600 39.600 41.989 -2.389 RESID 31 (L): H 8.515 8.515 8.519 -0.004 RESID 32 (S): N 116.160 116.160 115.955 0.205 RESID 32 (S): HA 4.192 4.192 4.143 0.049 RESID 32 (S): CA 58.900 58.900 60.947 -2.047 RESID 32 (S): CB 60.318 60.318 63.135 -2.817 RESID 32 (S): H 8.322 8.322 8.350 -0.028 RESID 33 (R): N 118.340 118.340 119.342 -1.002 RESID 33 (R): HA 4.381 4.381 4.444 -0.063 RESID 33 (R): CA 52.723 52.723 55.556 -2.833 RESID 33 (R): CB 28.300 28.300 30.518 -2.218 RESID 33 (R): H 7.185 7.185 7.590 -0.405 RESID 34 (D): N 117.363 117.363 117.861 -0.498 RESID 34 (D): HA 4.446 4.446 4.362 0.084 RESID 34 (D): CA 52.790 52.790 55.399 -2.609 RESID 34 (D): CB 36.200 36.200 39.969 -3.769 RESID 34 (D): H 8.141 8.141 7.869 0.272 RESID 35 (L): N 114.606 114.606 116.776 -2.170 RESID 35 (L): HA 4.448 4.448 4.307 0.141 RESID 35 (L): CA 52.600 52.600 55.734 -3.134 RESID 35 (L): CB 42.100 42.100 42.861 -0.761 RESID 35 (L): H 8.301 8.301 8.098 0.203 RESID 36 (I): N 114.340 114.340 118.691 -4.351 RESID 36 (I): HA 4.999 4.999 4.424 0.575 RESID 36 (I): CA 55.200 55.200 60.154 -4.954 RESID 36 (I): CB 39.800 39.800 41.091 -1.291 RESID 36 (I): H 7.074 7.074 7.286 -0.212 RESID 37 (M): N 126.036 126.036 127.019 -0.983 RESID 37 (M): HA 4.554 4.554 4.614 -0.060 RESID 37 (M): CA 52.032 52.032 55.877 -3.845 RESID 37 (M): CB 31.300 31.300 33.695 -2.395 RESID 37 (M): H 9.480 9.480 8.626 0.854 RESID 38 (K): N 125.180 125.180 123.701 1.479 RESID 38 (K): HA 3.865 3.865 3.918 -0.053 RESID 38 (K): CA 57.690 57.690 59.640 -1.950 RESID 38 (K): CB 29.444 29.444 31.564 -2.120 RESID 38 (K): H 9.067 9.067 8.878 0.189 RESID 39 (E): N 116.922 116.922 117.108 -0.186 RESID 39 (E): HA 4.089 4.089 4.061 0.028 RESID 39 (E): CA 57.470 57.470 59.825 -2.355 RESID 39 (E): CB 26.200 26.200 29.350 -3.150 RESID 39 (E): H 9.492 9.492 8.786 0.706 RESID 40 (D): N 118.959 118.959 119.752 -0.793 RESID 40 (D): HA 4.738 4.738 4.562 0.176 RESID 40 (D): CA 54.530 54.530 56.967 -2.437 RESID 40 (D): CB 38.300 38.300 40.910 -2.610 RESID 40 (D): H 6.992 6.992 7.768 -0.776 RESID 41 (Y): N 122.900 122.900 121.113 1.787 RESID 41 (Y): HA 3.904 3.904 4.082 -0.178 RESID 41 (Y): CA 59.190 59.190 61.919 -2.729 RESID 41 (Y): CB 35.800 35.800 38.789 -2.989 RESID 41 (Y): H 8.407 8.407 8.537 -0.130 RESID 42 (E): N 120.324 120.324 117.685 2.639 RESID 42 (E): HA 4.009 4.009 4.098 -0.089 RESID 42 (E): CA 56.514 56.514 59.113 -2.599 RESID 42 (E): CB 26.218 26.218 29.661 -3.443 RESID 42 (E): H 8.701 8.701 8.239 0.462 RESID 43 (L): N 121.288 121.288 120.649 0.639 RESID 43 (L): HA 4.005 4.005 4.081 -0.076 RESID 43 (L): CA 55.312 55.312 57.490 -2.179 RESID 43 (L): CB 39.650 39.650 42.171 -2.521 RESID 43 (L): H 7.728 7.728 7.492 0.236 RESID 44 (V): N 116.373 116.373 113.794 2.579 RESID 44 (V): HA 3.386 3.386 3.925 -0.539 RESID 44 (V): CA 64.061 64.061 63.978 0.083 RESID 44 (V): CB 29.283 29.283 31.452 -2.169 RESID 44 (V): H 7.728 7.728 8.084 -0.356 RESID 45 (S): N 110.623 110.623 111.712 -1.089 RESID 45 (S): HA 3.828 3.828 4.536 -0.708 RESID 45 (S): CA 59.060 59.060 58.022 1.038 RESID 45 (S): CB 60.756 60.756 63.493 -2.737 RESID 45 (S): H 7.988 7.988 7.711 0.277 RESID 46 (T): N 107.485 107.485 117.030 -9.545 RESID 46 (T): HA 4.304 4.304 4.375 -0.071 RESID 46 (T): CA 59.241 59.241 62.307 -3.067 RESID 46 (T): CB 67.300 67.300 69.258 -1.958 RESID 46 (T): H 7.545 7.545 7.700 -0.155 RESID 47 (K): N 123.730 123.730 123.096 0.634 RESID 47 (K): HA 4.459 4.459 4.341 0.118 RESID 47 (K): CA 50.750 50.750 55.422 -4.672 RESID 47 (K): CB 27.230 27.230 32.248 -5.018 RESID 47 (K): H 7.265 7.265 8.095 -0.830 RESID 48 (P): HA 4.418 4.418 4.415 0.003 RESID 48 (P): CA 62.560 62.560 63.758 -1.198 RESID 48 (P): CB 30.200 30.200 32.240 -2.040 RESID 49 (T): N 106.170 106.170 109.076 -2.906 RESID 49 (T): HA 4.823 4.823 4.635 0.188 RESID 49 (T): CA 55.500 55.500 59.786 -4.287 RESID 49 (T): CB 70.400 70.400 72.129 -1.729 RESID 49 (T): H 6.983 6.983 7.492 -0.509 RESID 50 (R): N 123.800 123.800 122.422 1.378 RESID 50 (R): HA 3.781 3.781 3.969 -0.188 RESID 50 (R): CA 58.230 58.230 60.402 -2.172 RESID 50 (R): CB 27.200 27.200 29.128 -1.928 RESID 50 (R): H 9.018 9.018 8.901 0.117 RESID 51 (T): N 108.160 108.160 111.075 -2.915 RESID 51 (T): HA 3.821 3.821 4.008 -0.187 RESID 51 (T): CA 63.278 63.278 66.574 -3.296 RESID 51 (T): CB 65.820 65.820 67.853 -2.033 RESID 51 (T): H 8.145 8.145 8.395 -0.250 RESID 52 (S): N 115.791 115.791 118.091 -2.300 RESID 52 (S): HA 4.189 4.189 4.244 -0.055 RESID 52 (S): CA 58.989 58.989 61.005 -2.016 RESID 52 (S): CB 60.450 60.450 62.933 -2.483 RESID 52 (S): H 7.543 7.543 7.729 -0.186 RESID 53 (K): N 124.912 124.912 123.235 1.677 RESID 53 (K): HA 4.034 4.034 3.982 0.052 RESID 53 (K): CA 58.178 58.178 59.753 -1.575 RESID 53 (K): CB 32.280 32.280 32.390 -0.110 RESID 53 (K): H 8.357 8.357 7.680 0.677 RESID 54 (V): N 118.360 118.360 118.431 -0.071 RESID 54 (V): HA 3.395 3.395 3.679 -0.284 RESID 54 (V): CA 64.391 64.391 66.341 -1.950 RESID 54 (V): CB 29.200 29.200 30.956 -1.756 RESID 54 (V): H 8.484 8.484 7.774 0.710 RESID 55 (R): N 118.620 118.620 120.293 -1.673 RESID 55 (R): HA 3.590 3.590 3.890 -0.300 RESID 55 (R): CA 58.171 58.171 59.974 -1.804 RESID 55 (R): CB 27.000 27.000 30.018 -3.018 RESID 55 (R): H 8.536 8.536 7.815 0.721 RESID 56 (Q): N 117.242 117.242 118.507 -1.265 RESID 56 (Q): HA 4.000 4.000 4.106 -0.106 RESID 56 (Q): CA 55.366 55.366 58.717 -3.351 RESID 56 (Q): CB 25.180 25.180 28.511 -3.331 RESID 56 (Q): H 7.747 7.747 7.803 -0.056 RESID 57 (L): N 122.660 122.660 122.022 0.638 RESID 57 (L): HA 4.012 4.012 4.142 -0.130 RESID 57 (L): CA 55.600 55.600 58.432 -2.832 RESID 57 (L): CB 38.600 38.600 41.939 -3.339 RESID 57 (L): H 8.505 8.505 8.174 0.331 RESID 58 (L): N 119.982 119.982 118.330 1.652 RESID 58 (L): HA 4.066 4.066 4.046 0.020 RESID 58 (L): CA 55.131 55.131 58.170 -3.039 RESID 58 (L): CB 36.900 36.900 40.843 -3.943 RESID 58 (L): H 8.618 8.618 8.521 0.097 RESID 59 (D): N 123.260 123.260 118.947 4.313 RESID 59 (D): HA 4.412 4.412 4.383 0.029 RESID 59 (D): CA 54.498 54.498 57.809 -3.311 RESID 59 (D): CB 37.126 37.126 40.460 -3.334 RESID 59 (D): H 8.604 8.604 7.542 1.062 RESID 60 (T): N 117.307 117.307 115.717 1.590 RESID 60 (T): HA 3.882 3.882 3.851 0.031 RESID 60 (T): CA 63.400 63.400 66.569 -3.169 RESID 60 (T): CB 66.060 66.060 67.999 -1.939 RESID 60 (T): H 8.014 8.014 7.713 0.301 RESID 61 (T): N 119.500 119.500 117.260 2.240 RESID 61 (T): HA 3.328 3.328 3.933 -0.605 RESID 61 (T): CA 63.940 63.940 67.908 -3.968 RESID 61 (T): CB 65.600 65.600 68.713 -3.113 RESID 61 (T): H 7.956 7.956 8.150 -0.194 RESID 62 (D): N 119.750 119.750 120.225 -0.475 RESID 62 (D): HA 4.336 4.336 4.506 -0.170 RESID 62 (D): CA 54.325 54.325 56.565 -2.240 RESID 62 (D): CB 38.011 38.011 40.905 -2.894 RESID 62 (D): H 7.577 7.577 7.667 -0.090 RESID 63 (I): N 115.130 115.130 119.236 -4.106 RESID 63 (I): HA 4.015 4.015 3.801 0.214 RESID 63 (I): CA 59.300 59.300 63.389 -4.089 RESID 63 (I): CB 36.075 36.075 37.874 -1.799 RESID 63 (I): H 7.023 7.023 7.153 -0.130 RESID 64 (Q): N 117.979 117.979 116.440 1.539 RESID 64 (Q): HA 4.162 4.162 4.323 -0.161 RESID 64 (Q): CA 53.299 53.299 55.953 -2.654 RESID 64 (Q): CB 27.000 27.000 29.950 -2.950 RESID 64 (Q): H 7.708 7.708 7.633 0.075 RESID 65 (G): N 106.950 106.950 108.790 -1.840 RESID 65 (G): CA 42.752 42.752 44.885 -2.133 RESID 65 (G): H 8.165 8.165 8.404 -0.239 RESID 66 (E): N 121.310 121.310 125.497 -4.187 RESID 66 (E): HA 4.584 4.584 4.427 0.157 RESID 66 (E): CA 55.940 55.940 56.615 -0.675 RESID 66 (E): CB 27.300 27.300 28.296 -0.996 RESID 66 (E): H 8.368 8.368 8.795 -0.427 RESID 67 (E): N 118.263 118.263 119.734 -1.471 RESID 67 (E): HA 3.960 3.960 4.358 -0.398 RESID 67 (E): CA 57.000 57.000 58.087 -1.087 RESID 67 (E): CB 26.000 26.000 31.296 -5.296 RESID 67 (E): H 8.664 8.664 8.270 0.394 RESID 68 (F): N 120.630 120.630 121.977 -1.347 RESID 68 (F): HA 3.929 3.929 4.186 -0.257 RESID 68 (F): CA 57.200 57.200 61.696 -4.496 RESID 68 (F): CB 37.957 37.957 39.265 -1.308 RESID 68 (F): H 7.674 7.674 8.290 -0.616 RESID 69 (A): N 118.987 118.987 121.512 -2.525 RESID 69 (A): HA 3.923 3.923 4.169 -0.246 RESID 69 (A): CA 52.616 52.616 55.144 -2.528 RESID 69 (A): CB 16.200 16.200 18.603 -2.403 RESID 69 (A): H 7.972 7.972 7.676 0.296 RESID 70 (K): N 116.851 116.851 118.554 -1.703 RESID 70 (K): HA 3.502 3.502 3.983 -0.481 RESID 70 (K): CA 58.134 58.134 59.618 -1.484 RESID 70 (K): CB 30.300 30.300 32.114 -1.814 RESID 70 (K): H 8.780 8.780 7.951 0.829 RESID 71 (V): N 118.430 118.430 119.220 -0.790 RESID 71 (V): HA 3.498 3.498 3.793 -0.295 RESID 71 (V): CA 63.748 63.748 65.214 -1.466 RESID 71 (V): CB 29.000 29.000 31.361 -2.361 RESID 71 (V): H 7.189 7.189 7.891 -0.702 RESID 72 (I): N 118.600 118.600 120.628 -2.028 RESID 72 (I): HA 3.496 3.496 3.667 -0.171 RESID 72 (I): CA 62.221 62.221 65.374 -3.153 RESID 72 (I): CB 35.200 35.200 37.725 -2.526 RESID 72 (I): H 6.938 6.938 7.388 -0.450 RESID 73 (V): N 117.817 117.817 119.795 -1.978 RESID 73 (V): HA 3.420 3.420 3.711 -0.291 RESID 73 (V): CA 65.000 65.000 66.306 -1.306 RESID 73 (V): CB 28.790 28.790 30.527 -1.737 RESID 73 (V): H 8.194 8.194 7.822 0.372 RESID 74 (Q): N 117.151 117.151 119.442 -2.291 RESID 74 (Q): HA 3.632 3.632 3.850 -0.218 RESID 74 (Q): CA 55.932 55.932 59.402 -3.470 RESID 74 (Q): CB 25.700 25.700 28.456 -2.756 RESID 74 (Q): H 7.972 7.972 8.521 -0.549 RESID 75 (K): N 117.073 117.073 120.219 -3.146 RESID 75 (K): HA 4.051 4.051 4.033 0.018 RESID 75 (K): CA 54.643 54.643 58.713 -4.070 RESID 75 (K): CB 27.400 27.400 32.066 -4.666 RESID 75 (K): H 8.182 8.182 8.181 0.001 RESID 76 (L): N 124.643 124.643 119.919 4.724 RESID 76 (L): HA 4.134 4.134 4.032 0.102 RESID 76 (L): CA 56.565 56.565 58.271 -1.706 RESID 76 (L): CB 39.300 39.300 42.003 -2.703 RESID 76 (L): H 8.424 8.424 8.150 0.274 RESID 77 (K): N 120.290 120.290 118.497 1.793 RESID 77 (K): HA 3.224 3.224 3.786 -0.562 RESID 77 (K): CA 57.324 57.324 59.456 -2.132 RESID 77 (K): CB 29.300 29.300 31.964 -2.664 RESID 77 (K): H 7.679 7.679 7.768 -0.089 RESID 78 (D): N 122.467 122.467 119.132 3.335 RESID 78 (D): HA 4.268 4.268 4.460 -0.192 RESID 78 (D): CA 54.300 54.300 56.460 -2.160 RESID 78 (D): CB 37.850 37.850 40.924 -3.074 RESID 78 (D): H 9.051 9.051 8.222 0.829 RESID 79 (N): N 116.669 116.669 115.792 0.877 RESID 79 (N): HA 4.548 4.548 4.729 -0.181 RESID 79 (N): CA 51.844 51.844 53.341 -1.497 RESID 79 (N): CB 36.500 36.500 39.099 -2.599 RESID 79 (N): H 7.687 7.687 7.734 -0.047 RESID 80 (K): N 116.647 116.647 118.233 -1.586 RESID 80 (K): HA 3.816 3.816 4.009 -0.193 RESID 80 (K): CA 54.310 54.310 57.492 -3.182 RESID 80 (K): CB 26.500 26.500 29.740 -3.240 RESID 80 (K): H 8.227 8.227 7.505 0.722 RESID 81 (Q): N 118.000 118.000 117.422 0.578 RESID 81 (Q): HA 4.571 4.571 4.265 0.306 RESID 81 (Q): CA 53.759 53.759 56.359 -2.600 RESID 81 (Q): CB 22.400 22.400 29.350 -6.950 RESID 81 (Q): H 7.468 7.468 8.379 -0.911 RESID 82 (M): N 124.337 124.337 115.896 8.441 RESID 82 (M): HA 4.458 4.458 4.164 0.294 RESID 82 (M): CA 54.240 54.240 56.780 -2.540 RESID 82 (M): CB 28.327 28.327 30.516 -2.189 RESID 82 (M): H 8.463 8.463 8.664 -0.201 RESID 83 (G): N 109.140 109.140 105.693 3.447 RESID 83 (G): CA 43.860 43.860 46.493 -2.633 RESID 83 (G): H 8.769 8.769 8.210 0.559 RESID 84 (L): N 117.998 117.998 118.079 -0.081 RESID 84 (L): HA 4.378 4.378 4.464 -0.086 RESID 84 (L): CA 50.888 50.888 53.032 -2.144 RESID 84 (L): CB 39.460 39.460 40.181 -0.721 RESID 84 (L): H 6.854 6.854 7.889 -1.035 RESID 85 (Q): N 116.860 116.860 119.485 -2.625 RESID 85 (Q): HA 3.812 3.812 4.134 -0.322 RESID 85 (Q): CA 52.690 52.690 59.340 -6.650 RESID 85 (Q): CB 25.307 25.307 27.568 -2.261 RESID 85 (Q): H 7.053 7.053 7.507 -0.454 RESID 86 (P): HA 4.695 4.695 4.527 0.168 RESID 86 (P): CA 59.056 59.056 62.365 -3.309 RESID 86 (P): CB 31.900 31.900 29.608 2.292 RESID 87 (Y): N 122.803 122.803 123.111 -0.308 RESID 87 (Y): HA 4.000 4.000 4.216 -0.216 RESID 87 (Y): CA 55.057 55.057 57.845 -2.788 RESID 87 (Y): CB 35.253 35.253 37.703 -2.450 RESID 87 (Y): H 8.741 8.741 8.035 0.706 RESID 88 (P): HA 4.429 4.429 4.396 0.033 RESID 88 (P): CA 59.760 59.760 61.673 -1.913 RESID 88 (P): CB 28.680 28.680 32.322 -3.642 RESID 89 (E): N 122.867 122.867 119.253 3.614 RESID 89 (E): HA 4.165 4.165 4.289 -0.124 RESID 89 (E): CA 53.698 53.698 56.480 -2.782 RESID 89 (E): CB 26.800 26.800 27.020 -0.220 RESID 89 (E): H 8.537 8.537 8.768 -0.231 RESID 90 (I): N 121.378 121.378 116.620 4.758 RESID 90 (I): HA 4.155 4.155 3.973 0.182 RESID 90 (I): CA 57.739 57.739 61.309 -3.570 RESID 90 (I): CB 36.157 36.157 36.298 -0.141 RESID 90 (I): H 7.876 7.876 7.950 -0.074 RESID 91 (L): N 125.900 125.900 120.263 5.637 RESID 91 (L): HA 4.377 4.377 3.902 0.475 RESID 91 (L): CA 52.140 52.140 56.057 -3.917 RESID 91 (L): CB 39.900 39.900 39.923 -0.023 RESID 91 (L): H 8.166 8.166 8.008 0.158 RESID 92 (V): N 122.646 122.646 118.578 4.068 RESID 92 (V): HA 4.072 4.072 4.131 -0.059 RESID 92 (V): CA 59.524 59.524 62.504 -2.980 RESID 92 (V): CB 30.131 30.131 32.688 -2.558 RESID 92 (V): H 8.139 8.139 7.811 0.328 RESID 93 (V): N 124.768 124.768 118.793 5.975 RESID 93 (V): HA 4.105 4.105 4.198 -0.093 RESID 93 (V): CA 59.400 59.400 62.766 -3.366 RESID 93 (V): CB 30.156 30.156 32.064 -1.908 RESID 93 (V): H 8.195 8.195 7.648 0.547 RESID 94 (S): N 120.332 120.332 118.717 1.615 RESID 94 (S): HA 4.406 4.406 4.315 0.091 RESID 94 (S): CA 55.422 55.422 59.807 -4.385 RESID 94 (S): CB 61.182 61.182 63.471 -2.289 RESID 94 (S): H 8.366 8.366 8.385 -0.019 RESID 95 (R): N 123.446 123.446 120.775 2.671 RESID 95 (R): HA 4.362 4.362 4.481 -0.119 RESID 95 (R): CA 53.172 53.172 55.661 -2.489 RESID 95 (R): CB 28.420 28.420 30.466 -2.046 RESID 95 (R): H 8.344 8.344 7.626 0.718 RESID 96 (S): N 118.880 118.880 121.015 -2.135 RESID 96 (S): HA 4.365 4.365 4.539 -0.174 RESID 96 (S): CA 53.113 53.113 56.637 -3.524 RESID 96 (S): CB 60.720 60.720 63.870 -3.150 RESID 96 (S): H 8.337 8.337 8.543 -0.206 RESID 97 (P): HA 4.417 4.417 4.539 -0.122 RESID 97 (P): CA 60.867 60.867 62.617 -1.750 RESID 97 (P): CB 29.480 29.480 32.350 -2.870 RESID 98 (S): N 115.531 115.531 114.588 0.943 RESID 98 (S): HA 4.366 4.366 4.237 0.129 RESID 98 (S): CA 55.740 55.740 59.143 -3.403 RESID 98 (S): CB 60.900 60.900 63.026 -2.126 RESID 98 (S): H 8.221 8.221 8.225 -0.004 RESID 99 (L): N 124.050 124.050 120.805 3.245 RESID 99 (L): HA 4.285 4.285 4.017 0.268 RESID 99 (L): CA 52.818 52.818 55.489 -2.671 RESID 99 (L): CB 39.687 39.687 41.643 -1.956 RESID 99 (L): H 8.134 8.134 7.713 0.421 RESID 100 (N): N 119.267 119.267 117.832 1.435 RESID 100 (N): HA 4.622 4.622 4.885 -0.263 RESID 100 (N): CA 50.635 50.635 52.242 -1.607 RESID 100 (N): CB 35.900 35.900 39.317 -3.417 RESID 100 (N): H 8.309 8.309 7.922 0.387 RESID 101 (L): N 122.380 122.380 124.034 -1.654 RESID 101 (L): HA 4.270 4.270 4.128 0.142 RESID 101 (L): CA 52.860 52.860 55.093 -2.233 RESID 101 (L): CB 39.600 39.600 41.721 -2.121 RESID 101 (L): H 8.075 8.075 8.684 -0.609 RESID 102 (L): N 121.792 121.792 119.799 1.993 RESID 102 (L): HA 4.270 4.270 4.152 0.118 RESID 102 (L): CA 53.125 53.125 56.509 -3.384 RESID 102 (L): CB 39.370 39.370 41.969 -2.599 RESID 102 (L): H 8.050 8.050 8.056 -0.006 RESID 103 (Q): N 120.220 120.220 117.365 2.855 RESID 103 (Q): HA 4.260 4.260 4.178 0.082 RESID 103 (Q): CA 53.160 53.160 56.126 -2.966 RESID 103 (Q): CB 26.700 26.700 28.877 -2.177 RESID 103 (Q): H 8.116 8.116 7.942 0.174 RESID 104 (N): N 119.950 119.950 120.267 -0.317 RESID 104 (N): HA 4.661 4.661 4.976 -0.315 RESID 104 (N): CA 50.700 50.700 52.791 -2.091 RESID 104 (N): CB 36.200 36.200 39.739 -3.539 RESID 104 (N): H 8.325 8.325 8.505 -0.180 RESID 105 (K): N 122.220 122.220 122.093 0.127 RESID 105 (K): HA 4.346 4.346 4.647 -0.301 RESID 105 (K): CA 53.600 53.600 55.927 -2.327 RESID 105 (K): CB 30.400 30.400 34.319 -3.919 RESID 105 (K): H 8.214 8.214 8.597 -0.383 N HA C CA CB H RESID 3 (A): -16.849 -0.111 ----- -2.241 -3.053 3.851 RESID 4 (Q): 3.458 -0.243 ----- -1.772 -1.256 1.032 RESID 5 (Q): -2.919 -0.164 ----- -2.048 -2.206 0.341 RESID 6 (W): 2.554 -0.273 ----- -1.028 -3.583 0.021 RESID 7 (I): 0.217 -0.214 ----- -2.663 -3.350 0.331 RESID 8 (Q): 0.398 -0.233 ----- -1.139 -3.443 -0.066 RESID 9 (S): 1.783 -0.359 ----- -0.466 -3.648 0.312 RESID 10 (K): -0.905 -0.244 ----- -3.811 -4.606 -0.656 RESID 11 (R): 2.791 -0.203 ----- -1.271 0.264 -1.097 RESID 12 (E): -4.063 -0.214 ----- -2.526 -3.204 -0.125 RESID 13 (D): -1.737 0.065 ----- -3.324 -3.019 -0.155 RESID 14 (I): -0.310 -0.231 ----- -1.647 -3.195 -0.086 RESID 15 (V): 1.420 -0.241 ----- -1.652 -2.381 -0.355 RESID 16 (N): -2.792 -0.044 ----- -2.063 -2.213 -0.154 RESID 17 (Q): -3.825 0.042 ----- -2.106 -0.530 0.046 RESID 18 (M): 4.836 -0.331 ----- -1.001 -5.736 0.619 RESID 19 (T): 11.761 -0.419 ----- -0.240 -3.790 1.532 RESID 20 (E): 0.763 -0.216 ----- -2.716 -2.769 0.148 RESID 21 (A): -1.375 0.062 ----- -2.616 -2.864 0.563 RESID 22 (C): 1.866 -0.403 ----- -3.685 -3.458 0.489 RESID 23 (L): 3.151 0.057 ----- -2.286 -3.355 0.042 RESID 24 (N): 1.974 0.037 ----- -2.663 -3.289 0.023 RESID 25 (Q): -0.626 0.082 ----- -3.150 -2.164 0.163 RESID 26 (S): 2.341 -0.167 ----- -0.438 -2.909 0.334 RESID 27 (L): -0.289 -0.030 ----- -2.162 -3.044 -0.073 RESID 28 (D): -1.355 0.096 ----- -2.645 -3.181 -0.431 RESID 29 (A): 1.003 0.031 ----- -2.953 -2.325 -0.116 RESID 30 (L): -0.459 -0.066 ----- -2.264 -2.224 0.052 RESID 31 (L): 1.263 0.017 ----- -1.938 -2.389 -0.004 RESID 32 (S): 0.205 0.049 ----- -2.047 -2.817 -0.028 RESID 33 (R): -1.002 -0.063 ----- -2.833 -2.218 -0.405 RESID 34 (D): -0.498 0.084 ----- -2.609 -3.769 0.272 RESID 35 (L): -2.170 0.141 ----- -3.134 -0.761 0.203 RESID 36 (I): -4.351 0.575 ----- -4.954 -1.291 -0.212 RESID 37 (M): -0.983 -0.060 ----- -3.845 -2.395 0.854 RESID 38 (K): 1.479 -0.053 ----- -1.950 -2.120 0.189 RESID 39 (E): -0.186 0.028 ----- -2.355 -3.150 0.706 RESID 40 (D): -0.793 0.176 ----- -2.437 -2.610 -0.776 RESID 41 (Y): 1.787 -0.178 ----- -2.729 -2.989 -0.130 RESID 42 (E): 2.639 -0.089 ----- -2.599 -3.443 0.462 RESID 43 (L): 0.639 -0.076 ----- -2.179 -2.521 0.236 RESID 44 (V): 2.579 -0.539 ----- 0.083 -2.169 -0.356 RESID 45 (S): -1.089 -0.708 ----- 1.038 -2.737 0.277 RESID 46 (T): -9.545 -0.071 ----- -3.067 -1.958 -0.155 RESID 47 (K): 0.634 0.118 ----- -4.672 -5.018 -0.830 RESID 48 (P): ----- 0.003 ----- -1.198 -2.040 ----- RESID 49 (T): -2.906 0.188 ----- -4.287 -1.729 -0.509 RESID 50 (R): 1.378 -0.188 ----- -2.172 -1.928 0.117 RESID 51 (T): -2.915 -0.187 ----- -3.296 -2.033 -0.250 RESID 52 (S): -2.300 -0.055 ----- -2.016 -2.483 -0.186 RESID 53 (K): 1.677 0.052 ----- -1.575 -0.110 0.677 RESID 54 (V): -0.071 -0.284 ----- -1.950 -1.756 0.710 RESID 55 (R): -1.673 -0.300 ----- -1.804 -3.018 0.721 RESID 56 (Q): -1.265 -0.106 ----- -3.351 -3.331 -0.056 RESID 57 (L): 0.638 -0.130 ----- -2.832 -3.339 0.331 RESID 58 (L): 1.652 0.020 ----- -3.039 -3.943 0.097 RESID 59 (D): 4.313 0.029 ----- -3.311 -3.334 1.062 RESID 60 (T): 1.590 0.031 ----- -3.169 -1.939 0.301 RESID 61 (T): 2.240 -0.605 ----- -3.968 -3.113 -0.194 RESID 62 (D): -0.475 -0.170 ----- -2.240 -2.894 -0.090 RESID 63 (I): -4.106 0.214 ----- -4.089 -1.799 -0.130 RESID 64 (Q): 1.539 -0.161 ----- -2.654 -2.950 0.075 RESID 65 (G): -1.840 ----- ----- -2.133 ----- -0.239 RESID 66 (E): -4.187 0.157 ----- -0.675 -0.996 -0.427 RESID 67 (E): -1.471 -0.398 ----- -1.087 -5.296 0.394 RESID 68 (F): -1.347 -0.257 ----- -4.496 -1.308 -0.616 RESID 69 (A): -2.525 -0.246 ----- -2.528 -2.403 0.296 RESID 70 (K): -1.703 -0.481 ----- -1.484 -1.814 0.829 RESID 71 (V): -0.790 -0.295 ----- -1.466 -2.361 -0.702 RESID 72 (I): -2.028 -0.171 ----- -3.153 -2.526 -0.450 RESID 73 (V): -1.978 -0.291 ----- -1.306 -1.737 0.372 RESID 74 (Q): -2.291 -0.218 ----- -3.470 -2.756 -0.549 RESID 75 (K): -3.146 0.018 ----- -4.070 -4.666 0.001 RESID 76 (L): 4.724 0.102 ----- -1.706 -2.703 0.274 RESID 77 (K): 1.793 -0.562 ----- -2.132 -2.664 -0.089 RESID 78 (D): 3.335 -0.192 ----- -2.160 -3.074 0.829 RESID 79 (N): 0.877 -0.181 ----- -1.497 -2.599 -0.047 RESID 80 (K): -1.586 -0.193 ----- -3.182 -3.240 0.722 RESID 81 (Q): 0.578 0.306 ----- -2.600 -6.950 -0.911 RESID 82 (M): 8.441 0.294 ----- -2.540 -2.189 -0.201 RESID 83 (G): 3.447 ----- ----- -2.633 ----- 0.559 RESID 84 (L): -0.081 -0.086 ----- -2.144 -0.721 -1.035 RESID 85 (Q): -2.625 -0.322 ----- -6.650 -2.261 -0.454 RESID 86 (P): ----- 0.168 ----- -3.309 2.292 ----- RESID 87 (Y): -0.308 -0.216 ----- -2.788 -2.450 0.706 RESID 88 (P): ----- 0.033 ----- -1.913 -3.642 ----- RESID 89 (E): 3.614 -0.124 ----- -2.782 -0.220 -0.231 RESID 90 (I): 4.758 0.182 ----- -3.570 -0.141 -0.074 RESID 91 (L): 5.637 0.475 ----- -3.917 -0.023 0.158 RESID 92 (V): 4.068 -0.059 ----- -2.980 -2.558 0.328 RESID 93 (V): 5.975 -0.093 ----- -3.366 -1.908 0.547 RESID 94 (S): 1.615 0.091 ----- -4.385 -2.289 -0.019 RESID 95 (R): 2.671 -0.119 ----- -2.489 -2.046 0.718 RESID 96 (S): -2.135 -0.174 ----- -3.524 -3.150 -0.206 RESID 97 (P): ----- -0.122 ----- -1.750 -2.870 ----- RESID 98 (S): 0.943 0.129 ----- -3.403 -2.126 -0.004 RESID 99 (L): 3.245 0.268 ----- -2.671 -1.956 0.421 RESID 100 (N): 1.435 -0.263 ----- -1.607 -3.417 0.387 RESID 101 (L): -1.654 0.142 ----- -2.233 -2.121 -0.609 RESID 102 (L): 1.993 0.118 ----- -3.384 -2.599 -0.006 RESID 103 (Q): 2.855 0.082 ----- -2.966 -2.177 0.174 RESID 104 (N): -0.317 -0.315 ----- -2.091 -3.539 -0.180 RESID 105 (K): 0.127 -0.301 ----- -2.327 -3.919 -0.383 DATA CS_STAT_INFO N RMS: 3.360 ppm Count: 100 Average Difference: -0.233 +/- 3.369 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 106 Average Difference: 0.080 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.729 ppm Count: 104 Average Difference: 2.488 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 2.863 ppm Count: 102 Average Difference: 2.582 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 100 Average Difference: -0.087 +/- 0.618 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 121.641 -0.677 RESID 2 (I): HA 3.809 3.809 4.356 -0.547 RESID 2 (I): CA 61.675 61.675 61.957 -0.282 RESID 2 (I): CB 36.000 36.000 39.766 -3.766 RESID 2 (I): H 7.918 7.918 8.598 -0.680 RESID 3 (A): N 106.040 106.040 122.699 -16.659 RESID 3 (A): HA 4.049 4.049 4.025 0.024 RESID 3 (A): CA 53.240 53.240 55.674 -2.434 RESID 3 (A): CB 15.400 15.400 18.606 -3.206 RESID 3 (A): H 11.630 11.630 8.935 2.695 RESID 4 (Q): N 120.990 120.990 117.317 3.673 RESID 4 (Q): HA 3.737 3.737 4.072 -0.335 RESID 4 (Q): CA 57.403 57.403 58.289 -0.886 RESID 4 (Q): CB 26.800 26.800 27.978 -1.178 RESID 4 (Q): H 9.827 9.827 7.977 1.850 RESID 5 (Q): N 118.100 118.100 119.272 -1.172 RESID 5 (Q): HA 3.990 3.990 4.261 -0.271 RESID 5 (Q): CA 56.438 56.438 58.196 -1.758 RESID 5 (Q): CB 26.000 26.000 28.775 -2.775 RESID 5 (Q): H 8.519 8.519 7.882 0.637 RESID 6 (W): N 123.530 123.530 123.783 -0.253 RESID 6 (W): HA 4.077 4.077 4.356 -0.279 RESID 6 (W): CA 59.920 59.920 61.987 -2.067 RESID 6 (W): CB 26.200 26.200 29.684 -3.484 RESID 6 (W): H 8.240 8.240 8.525 -0.285 RESID 7 (I): N 119.344 119.344 115.576 3.768 RESID 7 (I): HA 3.287 3.287 3.813 -0.526 RESID 7 (I): CA 62.515 62.515 62.533 -0.018 RESID 7 (I): CB 34.890 34.890 37.936 -3.046 RESID 7 (I): H 8.621 8.621 8.032 0.589 RESID 8 (Q): N 115.903 115.903 116.916 -1.013 RESID 8 (Q): HA 3.880 3.880 4.426 -0.546 RESID 8 (Q): CA 56.300 56.300 56.515 -0.215 RESID 8 (Q): CB 25.000 25.000 29.850 -4.850 RESID 8 (Q): H 7.933 7.933 7.564 0.369 RESID 9 (S): N 114.549 114.549 116.063 -1.514 RESID 9 (S): HA 4.184 4.184 4.508 -0.324 RESID 9 (S): CA 58.192 58.192 59.941 -1.749 RESID 9 (S): CB 60.685 60.685 64.941 -4.256 RESID 9 (S): H 7.968 7.968 7.821 0.147 RESID 10 (K): N 120.004 120.004 121.995 -1.991 RESID 10 (K): HA 4.541 4.541 4.330 0.211 RESID 10 (K): CA 51.710 51.710 56.314 -4.604 RESID 10 (K): CB 28.700 28.700 31.749 -3.049 RESID 10 (K): H 7.264 7.264 8.156 -0.892 RESID 11 (R): N 122.460 122.460 119.986 2.474 RESID 11 (R): HA 3.556 3.556 3.825 -0.269 RESID 11 (R): CA 58.833 58.833 59.188 -0.355 RESID 11 (R): CB 29.200 29.200 28.541 0.659 RESID 11 (R): H 6.859 6.859 8.504 -1.645 RESID 12 (E): N 115.146 115.146 118.195 -3.049 RESID 12 (E): HA 3.876 3.876 4.107 -0.231 RESID 12 (E): CA 56.171 56.171 58.804 -2.633 RESID 12 (E): CB 25.900 25.900 28.753 -2.853 RESID 12 (E): H 8.422 8.422 8.452 -0.030 RESID 13 (D): N 119.470 119.470 121.238 -1.768 RESID 13 (D): HA 4.409 4.409 4.415 -0.006 RESID 13 (D): CA 54.461 54.461 56.660 -2.199 RESID 13 (D): CB 37.500 37.500 40.921 -3.421 RESID 13 (D): H 7.447 7.447 7.541 -0.094 RESID 14 (I): N 120.650 120.650 120.937 -0.287 RESID 14 (I): HA 3.358 3.358 3.628 -0.270 RESID 14 (I): CA 63.971 63.971 65.433 -1.462 RESID 14 (I): CB 34.700 34.700 37.993 -3.293 RESID 14 (I): H 8.255 8.255 8.573 -0.318 RESID 15 (V): N 119.480 119.480 118.645 0.835 RESID 15 (V): HA 3.416 3.416 3.712 -0.296 RESID 15 (V): CA 64.250 64.250 65.689 -1.439 RESID 15 (V): CB 28.700 28.700 30.905 -2.205 RESID 15 (V): H 8.057 8.057 7.702 0.355 RESID 16 (N): N 113.947 113.947 116.592 -2.645 RESID 16 (N): HA 4.511 4.511 4.508 0.003 RESID 16 (N): CA 53.280 53.280 55.388 -2.108 RESID 16 (N): CB 36.680 36.680 38.846 -2.166 RESID 16 (N): H 7.703 7.703 7.875 -0.172 RESID 17 (Q): N 115.168 115.168 118.122 -2.954 RESID 17 (Q): HA 4.298 4.298 4.370 -0.072 RESID 17 (Q): CA 54.940 54.940 56.682 -1.742 RESID 17 (Q): CB 28.700 28.700 30.066 -1.365 RESID 17 (Q): H 8.166 8.166 7.727 0.439 RESID 18 (M): N 122.494 122.494 120.516 1.978 RESID 18 (M): HA 4.097 4.097 4.405 -0.308 RESID 18 (M): CA 55.343 55.343 55.952 -0.609 RESID 18 (M): CB 28.200 28.200 32.446 -4.246 RESID 18 (M): H 8.969 8.969 8.275 0.694 RESID 19 (T): N 119.810 119.810 117.266 2.544 RESID 19 (T): HA 4.207 4.207 4.346 -0.139 RESID 19 (T): CA 59.018 59.018 61.065 -2.047 RESID 19 (T): CB 68.300 68.300 70.219 -1.919 RESID 19 (T): H 9.085 9.085 8.206 0.879 RESID 20 (E): N 121.400 121.400 120.834 0.566 RESID 20 (E): HA 3.764 3.764 3.927 -0.163 RESID 20 (E): CA 57.632 57.632 60.401 -2.769 RESID 20 (E): CB 26.600 26.600 29.232 -2.632 RESID 20 (E): H 9.134 9.134 8.937 0.197 RESID 21 (A): N 120.170 120.170 121.430 -1.260 RESID 21 (A): HA 4.168 4.168 4.111 0.057 RESID 21 (A): CA 52.530 52.530 54.992 -2.462 RESID 21 (A): CB 15.200 15.200 17.939 -2.739 RESID 21 (A): H 8.298 8.298 8.029 0.269 RESID 22 (C): N 119.368 119.368 117.209 2.159 RESID 22 (C): HA 3.712 3.712 4.109 -0.398 RESID 22 (C): CA 59.660 59.660 63.768 -4.108 RESID 22 (C): CB 24.270 24.270 27.500 -3.230 RESID 22 (C): H 7.996 7.996 7.639 0.357 RESID 23 (L): N 124.988 124.988 121.735 3.253 RESID 23 (L): HA 3.961 3.961 3.956 0.005 RESID 23 (L): CA 56.180 56.180 58.042 -1.862 RESID 23 (L): CB 38.220 38.220 41.959 -3.739 RESID 23 (L): H 8.576 8.576 7.990 0.586 RESID 24 (N): N 119.040 119.040 117.432 1.608 RESID 24 (N): HA 4.333 4.333 4.309 0.024 RESID 24 (N): CA 54.010 54.010 56.374 -2.365 RESID 24 (N): CB 35.200 35.200 38.302 -3.102 RESID 24 (N): H 8.548 8.548 8.564 -0.016 RESID 25 (Q): N 118.654 118.654 119.153 -0.499 RESID 25 (Q): HA 4.125 4.125 4.030 0.095 RESID 25 (Q): CA 56.216 56.216 59.605 -3.389 RESID 25 (Q): CB 26.300 26.300 28.534 -2.234 RESID 25 (Q): H 8.465 8.465 8.391 0.074 RESID 26 (S): N 118.657 118.657 116.574 2.083 RESID 26 (S): HA 3.896 3.896 4.090 -0.194 RESID 26 (S): CA 61.310 61.310 61.925 -0.615 RESID 26 (S): CB 59.973 59.973 62.985 -3.012 RESID 26 (S): H 8.619 8.619 7.587 1.032 RESID 27 (L): N 121.907 121.907 122.761 -0.854 RESID 27 (L): HA 3.835 3.835 3.909 -0.073 RESID 27 (L): CA 55.876 55.876 58.086 -2.210 RESID 27 (L): CB 38.766 38.766 41.752 -2.986 RESID 27 (L): H 8.336 8.336 8.444 -0.108 RESID 28 (D): N 117.799 117.799 119.175 -1.376 RESID 28 (D): HA 4.463 4.463 4.363 0.100 RESID 28 (D): CA 54.917 54.917 57.678 -2.761 RESID 28 (D): CB 37.800 37.800 40.946 -3.146 RESID 28 (D): H 8.075 8.075 8.497 -0.422 RESID 29 (A): N 123.542 123.542 122.434 1.108 RESID 29 (A): HA 4.128 4.128 4.099 0.029 RESID 29 (A): CA 52.174 52.174 55.091 -2.917 RESID 29 (A): CB 16.100 16.100 18.462 -2.362 RESID 29 (A): H 7.981 7.981 7.655 0.326 RESID 30 (L): N 118.843 118.843 119.587 -0.744 RESID 30 (L): HA 3.789 3.789 4.003 -0.214 RESID 30 (L): CA 55.500 55.500 57.807 -2.307 RESID 30 (L): CB 39.500 39.500 41.716 -2.216 RESID 30 (L): H 8.436 8.436 8.518 -0.082 RESID 31 (L): N 122.068 122.068 121.159 0.909 RESID 31 (L): HA 4.157 4.157 4.152 0.005 RESID 31 (L): CA 55.650 55.650 57.538 -1.888 RESID 31 (L): CB 39.600 39.600 40.729 -1.129 RESID 31 (L): H 8.515 8.515 8.367 0.148 RESID 32 (S): N 116.160 116.160 115.397 0.763 RESID 32 (S): HA 4.192 4.192 4.171 0.021 RESID 32 (S): CA 58.900 58.900 60.951 -2.051 RESID 32 (S): CB 60.318 60.318 63.040 -2.722 RESID 32 (S): H 8.322 8.322 7.823 0.499 RESID 33 (R): N 118.340 118.340 120.322 -1.982 RESID 33 (R): HA 4.381 4.381 4.357 0.024 RESID 33 (R): CA 52.723 52.723 56.132 -3.409 RESID 33 (R): CB 28.300 28.300 30.721 -2.421 RESID 33 (R): H 7.185 7.185 7.805 -0.620 RESID 34 (D): N 117.363 117.363 118.031 -0.668 RESID 34 (D): HA 4.446 4.446 4.314 0.132 RESID 34 (D): CA 52.790 52.790 55.218 -2.428 RESID 34 (D): CB 36.200 36.200 39.824 -3.624 RESID 34 (D): H 8.141 8.141 7.953 0.188 RESID 35 (L): N 114.606 114.606 117.905 -3.299 RESID 35 (L): HA 4.448 4.448 4.649 -0.201 RESID 35 (L): CA 52.600 52.600 54.353 -1.753 RESID 35 (L): CB 42.100 42.100 43.913 -1.813 RESID 35 (L): H 8.301 8.301 8.191 0.110 RESID 36 (I): N 114.340 114.340 120.032 -5.692 RESID 36 (I): HA 4.999 4.999 4.410 0.589 RESID 36 (I): CA 55.200 55.200 60.252 -5.052 RESID 36 (I): CB 39.800 39.800 40.655 -0.855 RESID 36 (I): H 7.074 7.074 7.493 -0.419 RESID 37 (M): N 126.036 126.036 128.007 -1.971 RESID 37 (M): HA 4.554 4.554 4.575 -0.021 RESID 37 (M): CA 52.032 52.032 55.955 -3.923 RESID 37 (M): CB 31.300 31.300 33.462 -2.163 RESID 37 (M): H 9.480 9.480 8.817 0.663 RESID 38 (K): N 125.180 125.180 124.305 0.875 RESID 38 (K): HA 3.865 3.865 3.903 -0.038 RESID 38 (K): CA 57.690 57.690 59.991 -2.301 RESID 38 (K): CB 29.444 29.444 32.114 -2.670 RESID 38 (K): H 9.067 9.067 8.876 0.191 RESID 39 (E): N 116.922 116.922 118.141 -1.219 RESID 39 (E): HA 4.089 4.089 4.099 -0.010 RESID 39 (E): CA 57.470 57.470 60.305 -2.835 RESID 39 (E): CB 26.200 26.200 29.298 -3.098 RESID 39 (E): H 9.492 9.492 8.846 0.646 RESID 40 (D): N 118.959 118.959 119.891 -0.932 RESID 40 (D): HA 4.738 4.738 4.497 0.241 RESID 40 (D): CA 54.530 54.530 56.930 -2.400 RESID 40 (D): CB 38.300 38.300 41.042 -2.742 RESID 40 (D): H 6.992 6.992 7.789 -0.797 RESID 41 (Y): N 122.900 122.900 121.921 0.979 RESID 41 (Y): HA 3.904 3.904 4.069 -0.165 RESID 41 (Y): CA 59.190 59.190 62.383 -3.193 RESID 41 (Y): CB 35.800 35.800 38.703 -2.903 RESID 41 (Y): H 8.407 8.407 8.684 -0.277 RESID 42 (E): N 120.324 120.324 118.681 1.643 RESID 42 (E): HA 4.009 4.009 4.089 -0.080 RESID 42 (E): CA 56.514 56.514 59.358 -2.844 RESID 42 (E): CB 26.218 26.218 29.606 -3.388 RESID 42 (E): H 8.701 8.701 8.458 0.243 RESID 43 (L): N 121.288 121.288 119.798 1.490 RESID 43 (L): HA 4.005 4.005 4.106 -0.101 RESID 43 (L): CA 55.312 55.312 57.389 -2.077 RESID 43 (L): CB 39.650 39.650 41.900 -2.250 RESID 43 (L): H 7.728 7.728 7.550 0.178 RESID 44 (V): N 116.373 116.373 117.103 -0.730 RESID 44 (V): HA 3.386 3.386 3.845 -0.459 RESID 44 (V): CA 64.061 64.061 64.938 -0.877 RESID 44 (V): CB 29.283 29.283 31.841 -2.558 RESID 44 (V): H 7.728 7.728 7.968 -0.240 RESID 45 (S): N 110.623 110.623 115.125 -4.502 RESID 45 (S): HA 3.828 3.828 4.286 -0.458 RESID 45 (S): CA 59.060 59.060 60.909 -1.849 RESID 45 (S): CB 60.756 60.756 63.198 -2.442 RESID 45 (S): H 7.988 7.988 8.274 -0.286 RESID 46 (T): N 107.485 107.485 115.803 -8.318 RESID 46 (T): HA 4.304 4.304 4.341 -0.037 RESID 46 (T): CA 59.241 59.241 62.194 -2.953 RESID 46 (T): CB 67.300 67.300 69.184 -1.884 RESID 46 (T): H 7.545 7.545 7.645 -0.100 RESID 47 (K): N 123.730 123.730 122.932 0.798 RESID 47 (K): HA 4.459 4.459 4.370 0.089 RESID 47 (K): CA 50.750 50.750 54.639 -3.889 RESID 47 (K): CB 27.230 27.230 31.462 -4.232 RESID 47 (K): H 7.265 7.265 7.445 -0.180 RESID 48 (P): HA 4.418 4.418 4.414 0.004 RESID 48 (P): CA 62.560 62.560 63.935 -1.375 RESID 48 (P): CB 30.200 30.200 32.309 -2.109 RESID 49 (T): N 106.170 106.170 110.181 -4.011 RESID 49 (T): HA 4.823 4.823 4.520 0.303 RESID 49 (T): CA 55.500 55.500 60.248 -4.748 RESID 49 (T): CB 70.400 70.400 71.815 -1.415 RESID 49 (T): H 6.983 6.983 7.588 -0.605 RESID 50 (R): N 123.800 123.800 121.620 2.180 RESID 50 (R): HA 3.781 3.781 3.941 -0.160 RESID 50 (R): CA 58.230 58.230 60.656 -2.426 RESID 50 (R): CB 27.200 27.200 29.617 -2.417 RESID 50 (R): H 9.018 9.018 8.875 0.143 RESID 51 (T): N 108.160 108.160 111.481 -3.321 RESID 51 (T): HA 3.821 3.821 4.018 -0.197 RESID 51 (T): CA 63.278 63.278 66.589 -3.311 RESID 51 (T): CB 65.820 65.820 67.899 -2.079 RESID 51 (T): H 8.145 8.145 8.333 -0.188 RESID 52 (S): N 115.791 115.791 116.944 -1.153 RESID 52 (S): HA 4.189 4.189 4.221 -0.032 RESID 52 (S): CA 58.989 58.989 60.739 -1.750 RESID 52 (S): CB 60.450 60.450 62.721 -2.271 RESID 52 (S): H 7.543 7.543 7.682 -0.139 RESID 53 (K): N 124.912 124.912 122.604 2.308 RESID 53 (K): HA 4.034 4.034 3.989 0.045 RESID 53 (K): CA 58.178 58.178 59.552 -1.374 RESID 53 (K): CB 32.280 32.280 32.359 -0.079 RESID 53 (K): H 8.357 8.357 7.685 0.672 RESID 54 (V): N 118.360 118.360 118.581 -0.221 RESID 54 (V): HA 3.395 3.395 3.695 -0.300 RESID 54 (V): CA 64.391 64.391 66.079 -1.688 RESID 54 (V): CB 29.200 29.200 30.934 -1.734 RESID 54 (V): H 8.484 8.484 7.672 0.812 RESID 55 (R): N 118.620 118.620 119.158 -0.538 RESID 55 (R): HA 3.590 3.590 3.873 -0.283 RESID 55 (R): CA 58.171 58.171 60.104 -1.933 RESID 55 (R): CB 27.000 27.000 29.895 -2.895 RESID 55 (R): H 8.536 8.536 7.850 0.686 RESID 56 (Q): N 117.242 117.242 119.308 -2.066 RESID 56 (Q): HA 4.000 4.000 4.106 -0.106 RESID 56 (Q): CA 55.366 55.366 58.747 -3.381 RESID 56 (Q): CB 25.180 25.180 28.361 -3.182 RESID 56 (Q): H 7.747 7.747 8.275 -0.528 RESID 57 (L): N 122.660 122.660 121.685 0.975 RESID 57 (L): HA 4.012 4.012 4.314 -0.302 RESID 57 (L): CA 55.600 55.600 57.794 -2.194 RESID 57 (L): CB 38.600 38.600 41.993 -3.393 RESID 57 (L): H 8.505 8.505 8.011 0.494 RESID 58 (L): N 119.982 119.982 119.922 0.060 RESID 58 (L): HA 4.066 4.066 3.927 0.139 RESID 58 (L): CA 55.131 55.131 58.812 -3.681 RESID 58 (L): CB 36.900 36.900 41.160 -4.260 RESID 58 (L): H 8.618 8.618 8.520 0.098 RESID 59 (D): N 123.260 123.260 117.309 5.951 RESID 59 (D): HA 4.412 4.412 4.416 -0.004 RESID 59 (D): CA 54.498 54.498 57.773 -3.275 RESID 59 (D): CB 37.126 37.126 41.026 -3.900 RESID 59 (D): H 8.604 8.604 8.022 0.582 RESID 60 (T): N 117.307 117.307 110.404 6.903 RESID 60 (T): HA 3.882 3.882 4.148 -0.266 RESID 60 (T): CA 63.400 63.400 65.257 -1.857 RESID 60 (T): CB 66.060 66.060 68.466 -2.406 RESID 60 (T): H 8.014 8.014 7.322 0.692 RESID 61 (T): N 119.500 119.500 118.640 0.860 RESID 61 (T): HA 3.328 3.328 4.179 -0.851 RESID 61 (T): CA 63.940 63.940 67.749 -3.809 RESID 61 (T): CB 65.600 65.600 68.637 -3.037 RESID 61 (T): H 7.956 7.956 8.541 -0.585 RESID 62 (D): N 119.750 119.750 119.940 -0.190 RESID 62 (D): HA 4.336 4.336 4.508 -0.172 RESID 62 (D): CA 54.325 54.325 56.969 -2.644 RESID 62 (D): CB 38.011 38.011 40.606 -2.595 RESID 62 (D): H 7.577 7.577 7.870 -0.293 RESID 63 (I): N 115.130 115.130 119.351 -4.221 RESID 63 (I): HA 4.015 4.015 3.853 0.162 RESID 63 (I): CA 59.300 59.300 63.273 -3.973 RESID 63 (I): CB 36.075 36.075 38.225 -2.150 RESID 63 (I): H 7.023 7.023 7.346 -0.323 RESID 64 (Q): N 117.979 117.979 117.331 0.648 RESID 64 (Q): HA 4.162 4.162 4.140 0.022 RESID 64 (Q): CA 53.299 53.299 56.557 -3.258 RESID 64 (Q): CB 27.000 27.000 29.355 -2.356 RESID 64 (Q): H 7.708 7.708 8.092 -0.384 RESID 65 (G): N 106.950 106.950 107.988 -1.038 RESID 65 (G): CA 42.752 42.752 44.490 -1.738 RESID 65 (G): H 8.165 8.165 7.835 0.330 RESID 66 (E): N 121.310 121.310 122.705 -1.395 RESID 66 (E): HA 4.584 4.584 4.252 0.332 RESID 66 (E): CA 55.940 55.940 57.388 -1.448 RESID 66 (E): CB 27.300 27.300 28.241 -0.941 RESID 66 (E): H 8.368 8.368 8.783 -0.415 RESID 67 (E): N 118.263 118.263 116.809 1.454 RESID 67 (E): HA 3.960 3.960 4.514 -0.554 RESID 67 (E): CA 57.000 57.000 57.547 -0.547 RESID 67 (E): CB 26.000 26.000 30.742 -4.742 RESID 67 (E): H 8.664 8.664 8.280 0.384 RESID 68 (F): N 120.630 120.630 121.807 -1.177 RESID 68 (F): HA 3.929 3.929 4.344 -0.415 RESID 68 (F): CA 57.200 57.200 61.638 -4.438 RESID 68 (F): CB 37.957 37.957 39.483 -1.526 RESID 68 (F): H 7.674 7.674 7.785 -0.111 RESID 69 (A): N 118.987 118.987 121.026 -2.039 RESID 69 (A): HA 3.923 3.923 4.042 -0.119 RESID 69 (A): CA 52.616 52.616 55.258 -2.642 RESID 69 (A): CB 16.200 16.200 18.320 -2.120 RESID 69 (A): H 7.972 7.972 7.794 0.178 RESID 70 (K): N 116.851 116.851 118.835 -1.984 RESID 70 (K): HA 3.502 3.502 4.023 -0.521 RESID 70 (K): CA 58.134 58.134 59.388 -1.254 RESID 70 (K): CB 30.300 30.300 32.301 -2.001 RESID 70 (K): H 8.780 8.780 7.767 1.013 RESID 71 (V): N 118.430 118.430 119.984 -1.554 RESID 71 (V): HA 3.498 3.498 3.703 -0.205 RESID 71 (V): CA 63.748 63.748 65.506 -1.758 RESID 71 (V): CB 29.000 29.000 31.406 -2.406 RESID 71 (V): H 7.189 7.189 8.007 -0.818 RESID 72 (I): N 118.600 118.600 120.166 -1.566 RESID 72 (I): HA 3.496 3.496 3.764 -0.268 RESID 72 (I): CA 62.221 62.221 64.633 -2.412 RESID 72 (I): CB 35.200 35.200 36.895 -1.695 RESID 72 (I): H 6.938 6.938 7.487 -0.549 RESID 73 (V): N 117.817 117.817 118.673 -0.856 RESID 73 (V): HA 3.420 3.420 3.814 -0.394 RESID 73 (V): CA 65.000 65.000 66.199 -1.199 RESID 73 (V): CB 28.790 28.790 30.899 -2.109 RESID 73 (V): H 8.194 8.194 7.598 0.596 RESID 74 (Q): N 117.151 117.151 120.976 -3.825 RESID 74 (Q): HA 3.632 3.632 4.004 -0.372 RESID 74 (Q): CA 55.932 55.932 58.863 -2.931 RESID 74 (Q): CB 25.700 25.700 27.828 -2.128 RESID 74 (Q): H 7.972 7.972 8.692 -0.720 RESID 75 (K): N 117.073 117.073 120.840 -3.767 RESID 75 (K): HA 4.051 4.051 4.149 -0.098 RESID 75 (K): CA 54.643 54.643 58.077 -3.434 RESID 75 (K): CB 27.400 27.400 31.802 -4.402 RESID 75 (K): H 8.182 8.182 8.109 0.073 RESID 76 (L): N 124.643 124.643 120.764 3.879 RESID 76 (L): HA 4.134 4.134 4.062 0.072 RESID 76 (L): CA 56.565 56.565 58.354 -1.789 RESID 76 (L): CB 39.300 39.300 41.904 -2.604 RESID 76 (L): H 8.424 8.424 8.133 0.291 RESID 77 (K): N 120.290 120.290 119.255 1.035 RESID 77 (K): HA 3.224 3.224 3.981 -0.757 RESID 77 (K): CA 57.324 57.324 58.595 -1.271 RESID 77 (K): CB 29.300 29.300 31.476 -2.176 RESID 77 (K): H 7.679 7.679 7.784 -0.104 RESID 78 (D): N 122.467 122.467 120.282 2.185 RESID 78 (D): HA 4.268 4.268 4.402 -0.134 RESID 78 (D): CA 54.300 54.300 57.022 -2.722 RESID 78 (D): CB 37.850 37.850 40.418 -2.568 RESID 78 (D): H 9.051 9.051 8.362 0.689 RESID 79 (N): N 116.669 116.669 116.223 0.446 RESID 79 (N): HA 4.548 4.548 4.635 -0.087 RESID 79 (N): CA 51.844 51.844 53.282 -1.438 RESID 79 (N): CB 36.500 36.500 38.543 -2.043 RESID 79 (N): H 7.687 7.687 8.130 -0.443 RESID 80 (K): N 116.647 116.647 116.828 -0.181 RESID 80 (K): HA 3.816 3.816 3.839 -0.023 RESID 80 (K): CA 54.310 54.310 57.270 -2.960 RESID 80 (K): CB 26.500 26.500 29.244 -2.744 RESID 80 (K): H 8.227 8.227 7.750 0.477 RESID 81 (Q): N 118.000 118.000 118.801 -0.801 RESID 81 (Q): HA 4.571 4.571 4.303 0.268 RESID 81 (Q): CA 53.759 53.759 56.120 -2.361 RESID 81 (Q): CB 22.400 22.400 29.087 -6.687 RESID 81 (Q): H 7.468 7.468 8.092 -0.624 RESID 82 (M): N 124.337 124.337 124.740 -0.403 RESID 82 (M): HA 4.458 4.458 4.566 -0.108 RESID 82 (M): CA 54.240 54.240 55.398 -1.158 RESID 82 (M): CB 28.327 28.327 31.445 -3.119 RESID 82 (M): H 8.463 8.463 8.999 -0.536 RESID 83 (G): N 109.140 109.140 107.897 1.243 RESID 83 (G): CA 43.860 43.860 46.356 -2.496 RESID 83 (G): H 8.769 8.769 8.227 0.542 RESID 84 (L): N 117.998 117.998 120.254 -2.256 RESID 84 (L): HA 4.378 4.378 4.608 -0.230 RESID 84 (L): CA 50.888 50.888 53.140 -2.252 RESID 84 (L): CB 39.460 39.460 41.023 -1.563 RESID 84 (L): H 6.854 6.854 7.354 -0.500 RESID 85 (Q): N 116.860 116.860 119.704 -2.844 RESID 85 (Q): HA 3.812 3.812 4.264 -0.452 RESID 85 (Q): CA 52.690 52.690 59.868 -7.178 RESID 85 (Q): CB 25.307 25.307 27.457 -2.150 RESID 85 (Q): H 7.053 7.053 7.960 -0.907 RESID 86 (P): HA 4.695 4.695 4.582 0.113 RESID 86 (P): CA 59.056 59.056 62.331 -3.275 RESID 86 (P): CB 31.900 31.900 29.788 2.112 RESID 87 (Y): N 122.803 122.803 123.251 -0.448 RESID 87 (Y): HA 4.000 4.000 4.285 -0.285 RESID 87 (Y): CA 55.057 55.057 59.249 -4.192 RESID 87 (Y): CB 35.253 35.253 38.276 -3.023 RESID 87 (Y): H 8.741 8.741 8.322 0.419 RESID 88 (P): HA 4.429 4.429 4.445 -0.016 RESID 88 (P): CA 59.760 59.760 61.511 -1.751 RESID 88 (P): CB 28.680 28.680 32.468 -3.788 RESID 89 (E): N 122.867 122.867 119.118 3.749 RESID 89 (E): HA 4.165 4.165 4.384 -0.219 RESID 89 (E): CA 53.698 53.698 56.237 -2.539 RESID 89 (E): CB 26.800 26.800 27.544 -0.745 RESID 89 (E): H 8.537 8.537 8.651 -0.114 RESID 90 (I): N 121.378 121.378 117.774 3.604 RESID 90 (I): HA 4.155 4.155 4.289 -0.134 RESID 90 (I): CA 57.739 57.739 60.610 -2.871 RESID 90 (I): CB 36.157 36.157 38.068 -1.911 RESID 90 (I): H 7.876 7.876 7.345 0.531 RESID 91 (L): N 125.900 125.900 121.639 4.261 RESID 91 (L): HA 4.377 4.377 4.493 -0.116 RESID 91 (L): CA 52.140 52.140 54.291 -2.151 RESID 91 (L): CB 39.900 39.900 42.155 -2.255 RESID 91 (L): H 8.166 8.166 7.694 0.472 RESID 92 (V): N 122.646 122.646 117.631 5.015 RESID 92 (V): HA 4.072 4.072 3.776 0.296 RESID 92 (V): CA 59.524 59.524 63.383 -3.858 RESID 92 (V): CB 30.131 30.131 29.844 0.287 RESID 92 (V): H 8.139 8.139 8.080 0.059 RESID 93 (V): N 124.768 124.768 115.315 9.453 RESID 93 (V): HA 4.105 4.105 4.483 -0.378 RESID 93 (V): CA 59.400 59.400 60.633 -1.233 RESID 93 (V): CB 30.156 30.156 33.369 -3.213 RESID 93 (V): H 8.195 8.195 7.763 0.432 RESID 94 (S): N 120.332 120.332 118.188 2.144 RESID 94 (S): HA 4.406 4.406 4.406 0.000 RESID 94 (S): CA 55.422 55.422 60.020 -4.598 RESID 94 (S): CB 61.182 61.182 63.515 -2.333 RESID 94 (S): H 8.366 8.366 8.408 -0.042 RESID 95 (R): N 123.446 123.446 120.040 3.406 RESID 95 (R): HA 4.362 4.362 4.448 -0.086 RESID 95 (R): CA 53.172 53.172 56.152 -2.980 RESID 95 (R): CB 28.420 28.420 30.531 -2.111 RESID 95 (R): H 8.344 8.344 7.767 0.577 RESID 96 (S): N 118.880 118.880 118.080 0.800 RESID 96 (S): HA 4.365 4.365 4.482 -0.117 RESID 96 (S): CA 53.113 53.113 57.617 -4.504 RESID 96 (S): CB 60.720 60.720 63.782 -3.062 RESID 96 (S): H 8.337 8.337 8.222 0.115 RESID 97 (P): HA 4.417 4.417 4.561 -0.144 RESID 97 (P): CA 60.867 60.867 62.990 -2.123 RESID 97 (P): CB 29.480 29.480 31.949 -2.469 RESID 98 (S): N 115.531 115.531 120.236 -4.705 RESID 98 (S): HA 4.366 4.366 4.458 -0.092 RESID 98 (S): CA 55.740 55.740 58.131 -2.391 RESID 98 (S): CB 60.900 60.900 63.737 -2.837 RESID 98 (S): H 8.221 8.221 8.598 -0.377 RESID 99 (L): N 124.050 124.050 121.348 2.702 RESID 99 (L): HA 4.285 4.285 4.097 0.188 RESID 99 (L): CA 52.818 52.818 55.461 -2.643 RESID 99 (L): CB 39.687 39.687 41.176 -1.489 RESID 99 (L): H 8.134 8.134 8.175 -0.041 RESID 100 (N): N 119.267 119.267 118.439 0.828 RESID 100 (N): HA 4.622 4.622 4.740 -0.118 RESID 100 (N): CA 50.635 50.635 53.437 -2.802 RESID 100 (N): CB 35.900 35.900 37.922 -2.022 RESID 100 (N): H 8.309 8.309 8.512 -0.203 RESID 101 (L): N 122.380 122.380 121.299 1.081 RESID 101 (L): HA 4.270 4.270 4.653 -0.383 RESID 101 (L): CA 52.860 52.860 55.198 -2.338 RESID 101 (L): CB 39.600 39.600 43.022 -3.422 RESID 101 (L): H 8.075 8.075 7.715 0.360 RESID 102 (L): N 121.792 121.792 121.382 0.410 RESID 102 (L): HA 4.270 4.270 4.345 -0.075 RESID 102 (L): CA 53.125 53.125 56.070 -2.945 RESID 102 (L): CB 39.370 39.370 41.792 -2.422 RESID 102 (L): H 8.050 8.050 8.125 -0.075 RESID 103 (Q): N 120.220 120.220 118.329 1.891 RESID 103 (Q): HA 4.260 4.260 4.145 0.115 RESID 103 (Q): CA 53.160 53.160 56.231 -3.071 RESID 103 (Q): CB 26.700 26.700 28.531 -1.831 RESID 103 (Q): H 8.116 8.116 8.086 0.030 RESID 104 (N): N 119.950 119.950 120.607 -0.657 RESID 104 (N): HA 4.661 4.661 4.797 -0.136 RESID 104 (N): CA 50.700 50.700 52.975 -2.275 RESID 104 (N): CB 36.200 36.200 38.978 -2.778 RESID 104 (N): H 8.325 8.325 8.448 -0.123 RESID 105 (K): N 122.220 122.220 121.607 0.613 RESID 105 (K): HA 4.346 4.346 4.438 -0.092 RESID 105 (K): CA 53.600 53.600 56.193 -2.593 RESID 105 (K): CB 30.400 30.400 33.593 -3.193 RESID 105 (K): H 8.214 8.214 8.365 -0.151 N HA C CA CB H RESID 3 (A): -16.659 0.024 ----- -2.434 -3.206 2.695 RESID 4 (Q): 3.673 -0.335 ----- -0.886 -1.178 1.850 RESID 5 (Q): -1.172 -0.271 ----- -1.758 -2.775 0.637 RESID 6 (W): -0.253 -0.279 ----- -2.067 -3.484 -0.285 RESID 7 (I): 3.768 -0.526 ----- -0.018 -3.046 0.589 RESID 8 (Q): -1.013 -0.546 ----- -0.215 -4.850 0.369 RESID 9 (S): -1.514 -0.324 ----- -1.749 -4.256 0.147 RESID 10 (K): -1.991 0.211 ----- -4.604 -3.049 -0.892 RESID 11 (R): 2.474 -0.269 ----- -0.355 0.659 -1.645 RESID 12 (E): -3.049 -0.231 ----- -2.633 -2.853 -0.030 RESID 13 (D): -1.768 -0.006 ----- -2.199 -3.421 -0.094 RESID 14 (I): -0.287 -0.270 ----- -1.462 -3.293 -0.318 RESID 15 (V): 0.835 -0.296 ----- -1.439 -2.205 0.355 RESID 16 (N): -2.645 0.003 ----- -2.108 -2.166 -0.172 RESID 17 (Q): -2.954 -0.072 ----- -1.742 -1.365 0.439 RESID 18 (M): 1.978 -0.308 ----- -0.609 -4.246 0.694 RESID 19 (T): 2.544 -0.139 ----- -2.047 -1.919 0.879 RESID 20 (E): 0.566 -0.163 ----- -2.769 -2.632 0.197 RESID 21 (A): -1.260 0.057 ----- -2.462 -2.739 0.269 RESID 22 (C): 2.159 -0.398 ----- -4.108 -3.230 0.357 RESID 23 (L): 3.253 0.005 ----- -1.862 -3.739 0.586 RESID 24 (N): 1.608 0.024 ----- -2.365 -3.102 -0.016 RESID 25 (Q): -0.499 0.095 ----- -3.389 -2.234 0.074 RESID 26 (S): 2.083 -0.194 ----- -0.615 -3.012 1.032 RESID 27 (L): -0.854 -0.073 ----- -2.210 -2.986 -0.108 RESID 28 (D): -1.376 0.100 ----- -2.761 -3.146 -0.422 RESID 29 (A): 1.108 0.029 ----- -2.917 -2.362 0.326 RESID 30 (L): -0.744 -0.214 ----- -2.307 -2.216 -0.082 RESID 31 (L): 0.909 0.005 ----- -1.888 -1.129 0.148 RESID 32 (S): 0.763 0.021 ----- -2.051 -2.722 0.499 RESID 33 (R): -1.982 0.024 ----- -3.409 -2.421 -0.620 RESID 34 (D): -0.668 0.132 ----- -2.428 -3.624 0.188 RESID 35 (L): -3.299 -0.201 ----- -1.753 -1.813 0.110 RESID 36 (I): -5.692 0.589 ----- -5.052 -0.855 -0.419 RESID 37 (M): -1.971 -0.021 ----- -3.923 -2.163 0.663 RESID 38 (K): 0.875 -0.038 ----- -2.301 -2.670 0.191 RESID 39 (E): -1.219 -0.010 ----- -2.835 -3.098 0.646 RESID 40 (D): -0.932 0.241 ----- -2.400 -2.742 -0.797 RESID 41 (Y): 0.979 -0.165 ----- -3.193 -2.903 -0.277 RESID 42 (E): 1.643 -0.080 ----- -2.844 -3.388 0.243 RESID 43 (L): 1.490 -0.101 ----- -2.077 -2.250 0.178 RESID 44 (V): -0.730 -0.459 ----- -0.877 -2.558 -0.240 RESID 45 (S): -4.502 -0.458 ----- -1.849 -2.442 -0.286 RESID 46 (T): -8.318 -0.037 ----- -2.953 -1.884 -0.100 RESID 47 (K): 0.798 0.089 ----- -3.889 -4.232 -0.180 RESID 48 (P): ----- 0.004 ----- -1.375 -2.109 ----- RESID 49 (T): -4.011 0.303 ----- -4.748 -1.415 -0.605 RESID 50 (R): 2.180 -0.160 ----- -2.426 -2.417 0.143 RESID 51 (T): -3.321 -0.197 ----- -3.311 -2.079 -0.188 RESID 52 (S): -1.153 -0.032 ----- -1.750 -2.271 -0.139 RESID 53 (K): 2.308 0.045 ----- -1.374 -0.079 0.672 RESID 54 (V): -0.221 -0.300 ----- -1.688 -1.734 0.812 RESID 55 (R): -0.538 -0.283 ----- -1.933 -2.895 0.686 RESID 56 (Q): -2.066 -0.106 ----- -3.381 -3.182 -0.528 RESID 57 (L): 0.975 -0.302 ----- -2.194 -3.393 0.494 RESID 58 (L): 0.060 0.139 ----- -3.681 -4.260 0.098 RESID 59 (D): 5.951 -0.004 ----- -3.275 -3.900 0.582 RESID 60 (T): 6.903 -0.266 ----- -1.857 -2.406 0.692 RESID 61 (T): 0.860 -0.851 ----- -3.809 -3.037 -0.585 RESID 62 (D): -0.190 -0.172 ----- -2.644 -2.595 -0.293 RESID 63 (I): -4.221 0.162 ----- -3.973 -2.150 -0.323 RESID 64 (Q): 0.648 0.022 ----- -3.258 -2.356 -0.384 RESID 65 (G): -1.038 ----- ----- -1.738 ----- 0.330 RESID 66 (E): -1.395 0.332 ----- -1.448 -0.941 -0.415 RESID 67 (E): 1.454 -0.554 ----- -0.547 -4.742 0.384 RESID 68 (F): -1.177 -0.415 ----- -4.438 -1.526 -0.111 RESID 69 (A): -2.039 -0.119 ----- -2.642 -2.120 0.178 RESID 70 (K): -1.984 -0.521 ----- -1.254 -2.001 1.013 RESID 71 (V): -1.554 -0.205 ----- -1.758 -2.406 -0.818 RESID 72 (I): -1.566 -0.268 ----- -2.412 -1.695 -0.549 RESID 73 (V): -0.856 -0.394 ----- -1.199 -2.109 0.596 RESID 74 (Q): -3.825 -0.372 ----- -2.931 -2.128 -0.720 RESID 75 (K): -3.767 -0.098 ----- -3.434 -4.402 0.073 RESID 76 (L): 3.879 0.072 ----- -1.789 -2.604 0.291 RESID 77 (K): 1.035 -0.757 ----- -1.271 -2.176 -0.104 RESID 78 (D): 2.185 -0.134 ----- -2.722 -2.568 0.689 RESID 79 (N): 0.446 -0.087 ----- -1.438 -2.043 -0.443 RESID 80 (K): -0.181 -0.023 ----- -2.960 -2.744 0.477 RESID 81 (Q): -0.801 0.268 ----- -2.361 -6.687 -0.624 RESID 82 (M): -0.403 -0.108 ----- -1.158 -3.119 -0.536 RESID 83 (G): 1.243 ----- ----- -2.496 ----- 0.542 RESID 84 (L): -2.256 -0.230 ----- -2.252 -1.563 -0.500 RESID 85 (Q): -2.844 -0.452 ----- -7.178 -2.150 -0.907 RESID 86 (P): ----- 0.113 ----- -3.275 2.112 ----- RESID 87 (Y): -0.448 -0.285 ----- -4.192 -3.023 0.419 RESID 88 (P): ----- -0.016 ----- -1.751 -3.788 ----- RESID 89 (E): 3.749 -0.219 ----- -2.539 -0.745 -0.114 RESID 90 (I): 3.604 -0.134 ----- -2.871 -1.911 0.531 RESID 91 (L): 4.261 -0.116 ----- -2.151 -2.255 0.472 RESID 92 (V): 5.015 0.296 ----- -3.858 0.287 0.059 RESID 93 (V): 9.453 -0.378 ----- -1.233 -3.213 0.432 RESID 94 (S): 2.144 0.000 ----- -4.598 -2.333 -0.042 RESID 95 (R): 3.406 -0.086 ----- -2.980 -2.111 0.577 RESID 96 (S): 0.800 -0.117 ----- -4.504 -3.062 0.115 RESID 97 (P): ----- -0.144 ----- -2.123 -2.469 ----- RESID 98 (S): -4.705 -0.092 ----- -2.391 -2.837 -0.377 RESID 99 (L): 2.702 0.188 ----- -2.643 -1.489 -0.041 RESID 100 (N): 0.828 -0.118 ----- -2.802 -2.022 -0.203 RESID 101 (L): 1.081 -0.383 ----- -2.338 -3.422 0.360 RESID 102 (L): 0.410 -0.075 ----- -2.945 -2.422 -0.075 RESID 103 (Q): 1.891 0.115 ----- -3.071 -1.831 0.030 RESID 104 (N): -0.657 -0.136 ----- -2.275 -2.778 -0.123 RESID 105 (K): 0.613 -0.092 ----- -2.593 -3.193 -0.151 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 100 Average Difference: 0.117 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 106 Average Difference: 0.111 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.709 ppm Count: 104 Average Difference: 2.455 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 2.784 ppm Count: 102 Average Difference: 2.541 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 100 Average Difference: -0.085 +/- 0.580 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 121.521 -0.557 RESID 2 (I): HA 3.809 3.809 4.367 -0.558 RESID 2 (I): CA 61.675 61.675 61.995 -0.320 RESID 2 (I): CB 36.000 36.000 39.975 -3.975 RESID 2 (I): H 7.918 7.918 8.382 -0.464 RESID 3 (A): N 106.040 106.040 123.290 -17.250 RESID 3 (A): HA 4.049 4.049 4.031 0.018 RESID 3 (A): CA 53.240 53.240 55.709 -2.469 RESID 3 (A): CB 15.400 15.400 18.533 -3.133 RESID 3 (A): H 11.630 11.630 8.856 2.774 RESID 4 (Q): N 120.990 120.990 117.618 3.372 RESID 4 (Q): HA 3.737 3.737 3.985 -0.248 RESID 4 (Q): CA 57.403 57.403 59.155 -1.752 RESID 4 (Q): CB 26.800 26.800 27.917 -1.117 RESID 4 (Q): H 9.827 9.827 7.980 1.847 RESID 5 (Q): N 118.100 118.100 119.620 -1.520 RESID 5 (Q): HA 3.990 3.990 4.202 -0.212 RESID 5 (Q): CA 56.438 56.438 58.689 -2.251 RESID 5 (Q): CB 26.000 26.000 28.526 -2.526 RESID 5 (Q): H 8.519 8.519 8.145 0.374 RESID 6 (W): N 123.530 123.530 122.016 1.514 RESID 6 (W): HA 4.077 4.077 4.316 -0.239 RESID 6 (W): CA 59.920 59.920 61.684 -1.764 RESID 6 (W): CB 26.200 26.200 29.531 -3.331 RESID 6 (W): H 8.240 8.240 8.426 -0.186 RESID 7 (I): N 119.344 119.344 119.783 -0.439 RESID 7 (I): HA 3.287 3.287 3.565 -0.278 RESID 7 (I): CA 62.515 62.515 64.972 -2.457 RESID 7 (I): CB 34.890 34.890 38.006 -3.116 RESID 7 (I): H 8.621 8.621 8.358 0.263 RESID 8 (Q): N 115.903 115.903 117.434 -1.531 RESID 8 (Q): HA 3.880 3.880 4.132 -0.252 RESID 8 (Q): CA 56.300 56.300 57.864 -1.565 RESID 8 (Q): CB 25.000 25.000 28.678 -3.678 RESID 8 (Q): H 7.933 7.933 7.974 -0.041 RESID 9 (S): N 114.549 114.549 113.847 0.702 RESID 9 (S): HA 4.184 4.184 4.545 -0.361 RESID 9 (S): CA 58.192 58.192 58.939 -0.747 RESID 9 (S): CB 60.685 60.685 64.669 -3.984 RESID 9 (S): H 7.968 7.968 7.611 0.357 RESID 10 (K): N 120.004 120.004 120.902 -0.898 RESID 10 (K): HA 4.541 4.541 4.512 0.029 RESID 10 (K): CA 51.710 51.710 54.995 -3.285 RESID 10 (K): CB 28.700 28.700 32.392 -3.692 RESID 10 (K): H 7.264 7.264 8.140 -0.876 RESID 11 (R): N 122.460 122.460 120.925 1.535 RESID 11 (R): HA 3.556 3.556 3.783 -0.227 RESID 11 (R): CA 58.833 58.833 61.161 -2.328 RESID 11 (R): CB 29.200 29.200 29.936 -0.736 RESID 11 (R): H 6.859 6.859 7.691 -0.832 RESID 12 (E): N 115.146 115.146 117.677 -2.531 RESID 12 (E): HA 3.876 3.876 3.977 -0.101 RESID 12 (E): CA 56.171 56.171 59.718 -3.547 RESID 12 (E): CB 25.900 25.900 28.845 -2.945 RESID 12 (E): H 8.422 8.422 8.729 -0.307 RESID 13 (D): N 119.470 119.470 120.839 -1.369 RESID 13 (D): HA 4.409 4.409 4.291 0.118 RESID 13 (D): CA 54.461 54.461 58.258 -3.797 RESID 13 (D): CB 37.500 37.500 40.507 -3.007 RESID 13 (D): H 7.447 7.447 7.963 -0.516 RESID 14 (I): N 120.650 120.650 120.516 0.134 RESID 14 (I): HA 3.358 3.358 3.610 -0.252 RESID 14 (I): CA 63.971 63.971 65.556 -1.585 RESID 14 (I): CB 34.700 34.700 37.824 -3.124 RESID 14 (I): H 8.255 8.255 8.442 -0.187 RESID 15 (V): N 119.480 119.480 118.531 0.949 RESID 15 (V): HA 3.416 3.416 3.681 -0.265 RESID 15 (V): CA 64.250 64.250 65.991 -1.741 RESID 15 (V): CB 28.700 28.700 30.704 -2.004 RESID 15 (V): H 8.057 8.057 8.118 -0.061 RESID 16 (N): N 113.947 113.947 116.485 -2.538 RESID 16 (N): HA 4.511 4.511 4.576 -0.065 RESID 16 (N): CA 53.280 53.280 55.373 -2.092 RESID 16 (N): CB 36.680 36.680 39.177 -2.497 RESID 16 (N): H 7.703 7.703 7.729 -0.026 RESID 17 (Q): N 115.168 115.168 117.825 -2.657 RESID 17 (Q): HA 4.298 4.298 4.228 0.070 RESID 17 (Q): CA 54.940 54.940 57.716 -2.776 RESID 17 (Q): CB 28.700 28.700 29.881 -1.181 RESID 17 (Q): H 8.166 8.166 8.080 0.086 RESID 18 (M): N 122.494 122.494 119.917 2.577 RESID 18 (M): HA 4.097 4.097 4.460 -0.363 RESID 18 (M): CA 55.343 55.343 55.373 -0.030 RESID 18 (M): CB 28.200 28.200 32.934 -4.734 RESID 18 (M): H 8.969 8.969 8.062 0.907 RESID 19 (T): N 119.810 119.810 116.746 3.064 RESID 19 (T): HA 4.207 4.207 4.401 -0.194 RESID 19 (T): CA 59.018 59.018 60.651 -1.633 RESID 19 (T): CB 68.300 68.300 70.454 -2.154 RESID 19 (T): H 9.085 9.085 8.201 0.884 RESID 20 (E): N 121.400 121.400 120.723 0.677 RESID 20 (E): HA 3.764 3.764 3.960 -0.196 RESID 20 (E): CA 57.632 57.632 60.438 -2.806 RESID 20 (E): CB 26.600 26.600 29.301 -2.701 RESID 20 (E): H 9.134 9.134 8.960 0.174 RESID 21 (A): N 120.170 120.170 121.521 -1.351 RESID 21 (A): HA 4.168 4.168 4.123 0.045 RESID 21 (A): CA 52.530 52.530 55.051 -2.521 RESID 21 (A): CB 15.200 15.200 18.016 -2.816 RESID 21 (A): H 8.298 8.298 7.963 0.335 RESID 22 (C): N 119.368 119.368 117.061 2.307 RESID 22 (C): HA 3.712 3.712 4.073 -0.361 RESID 22 (C): CA 59.660 59.660 63.934 -4.274 RESID 22 (C): CB 24.270 24.270 27.627 -3.357 RESID 22 (C): H 7.996 7.996 7.627 0.369 RESID 23 (L): N 124.988 124.988 121.417 3.571 RESID 23 (L): HA 3.961 3.961 4.024 -0.063 RESID 23 (L): CA 56.180 56.180 58.131 -1.951 RESID 23 (L): CB 38.220 38.220 41.975 -3.755 RESID 23 (L): H 8.576 8.576 8.156 0.420 RESID 24 (N): N 119.040 119.040 117.932 1.108 RESID 24 (N): HA 4.333 4.333 4.261 0.072 RESID 24 (N): CA 54.010 54.010 56.712 -2.702 RESID 24 (N): CB 35.200 35.200 38.421 -3.221 RESID 24 (N): H 8.548 8.548 8.551 -0.003 RESID 25 (Q): N 118.654 118.654 119.036 -0.382 RESID 25 (Q): HA 4.125 4.125 4.023 0.102 RESID 25 (Q): CA 56.216 56.216 59.644 -3.428 RESID 25 (Q): CB 26.300 26.300 28.597 -2.297 RESID 25 (Q): H 8.465 8.465 8.417 0.048 RESID 26 (S): N 118.657 118.657 116.821 1.836 RESID 26 (S): HA 3.896 3.896 4.058 -0.162 RESID 26 (S): CA 61.310 61.310 62.053 -0.743 RESID 26 (S): CB 59.973 59.973 63.051 -3.078 RESID 26 (S): H 8.619 8.619 7.793 0.826 RESID 27 (L): N 121.907 121.907 122.465 -0.558 RESID 27 (L): HA 3.835 3.835 3.901 -0.066 RESID 27 (L): CA 55.876 55.876 58.179 -2.304 RESID 27 (L): CB 38.766 38.766 41.866 -3.100 RESID 27 (L): H 8.336 8.336 8.428 -0.092 RESID 28 (D): N 117.799 117.799 118.995 -1.196 RESID 28 (D): HA 4.463 4.463 4.512 -0.049 RESID 28 (D): CA 54.917 54.917 57.526 -2.609 RESID 28 (D): CB 37.800 37.800 40.981 -3.181 RESID 28 (D): H 8.075 8.075 8.567 -0.492 RESID 29 (A): N 123.542 123.542 122.722 0.820 RESID 29 (A): HA 4.128 4.128 4.098 0.030 RESID 29 (A): CA 52.174 52.174 55.098 -2.924 RESID 29 (A): CB 16.100 16.100 18.459 -2.359 RESID 29 (A): H 7.981 7.981 8.059 -0.078 RESID 30 (L): N 118.843 118.843 118.697 0.146 RESID 30 (L): HA 3.789 3.789 3.866 -0.077 RESID 30 (L): CA 55.500 55.500 57.330 -1.830 RESID 30 (L): CB 39.500 39.500 41.567 -2.067 RESID 30 (L): H 8.436 8.436 8.073 0.363 RESID 31 (L): N 122.068 122.068 121.590 0.478 RESID 31 (L): HA 4.157 4.157 4.074 0.083 RESID 31 (L): CA 55.650 55.650 57.913 -2.263 RESID 31 (L): CB 39.600 39.600 41.856 -2.256 RESID 31 (L): H 8.515 8.515 8.367 0.148 RESID 32 (S): N 116.160 116.160 114.081 2.079 RESID 32 (S): HA 4.192 4.192 4.183 0.009 RESID 32 (S): CA 58.900 58.900 60.593 -1.693 RESID 32 (S): CB 60.318 60.318 63.059 -2.741 RESID 32 (S): H 8.322 8.322 8.263 0.059 RESID 33 (R): N 118.340 118.340 117.897 0.443 RESID 33 (R): HA 4.381 4.381 4.533 -0.152 RESID 33 (R): CA 52.723 52.723 55.144 -2.421 RESID 33 (R): CB 28.300 28.300 30.189 -1.889 RESID 33 (R): H 7.185 7.185 7.297 -0.112 RESID 34 (D): N 117.363 117.363 118.759 -1.396 RESID 34 (D): HA 4.446 4.446 4.316 0.130 RESID 34 (D): CA 52.790 52.790 55.386 -2.596 RESID 34 (D): CB 36.200 36.200 40.139 -3.939 RESID 34 (D): H 8.141 8.141 7.918 0.223 RESID 35 (L): N 114.606 114.606 116.795 -2.189 RESID 35 (L): HA 4.448 4.448 4.504 -0.056 RESID 35 (L): CA 52.600 52.600 54.514 -1.914 RESID 35 (L): CB 42.100 42.100 43.642 -1.542 RESID 35 (L): H 8.301 8.301 8.258 0.043 RESID 36 (I): N 114.340 114.340 120.152 -5.812 RESID 36 (I): HA 4.999 4.999 4.473 0.526 RESID 36 (I): CA 55.200 55.200 59.792 -4.592 RESID 36 (I): CB 39.800 39.800 40.747 -0.947 RESID 36 (I): H 7.074 7.074 7.293 -0.219 RESID 37 (M): N 126.036 126.036 127.492 -1.456 RESID 37 (M): HA 4.554 4.554 4.605 -0.051 RESID 37 (M): CA 52.032 52.032 55.758 -3.726 RESID 37 (M): CB 31.300 31.300 33.587 -2.287 RESID 37 (M): H 9.480 9.480 8.706 0.774 RESID 38 (K): N 125.180 125.180 123.661 1.519 RESID 38 (K): HA 3.865 3.865 3.974 -0.109 RESID 38 (K): CA 57.690 57.690 59.787 -2.097 RESID 38 (K): CB 29.444 29.444 32.010 -2.566 RESID 38 (K): H 9.067 9.067 8.897 0.170 RESID 39 (E): N 116.922 116.922 118.624 -1.702 RESID 39 (E): HA 4.089 4.089 4.043 0.046 RESID 39 (E): CA 57.470 57.470 60.359 -2.889 RESID 39 (E): CB 26.200 26.200 29.382 -3.182 RESID 39 (E): H 9.492 9.492 8.789 0.703 RESID 40 (D): N 118.959 118.959 119.330 -0.371 RESID 40 (D): HA 4.738 4.738 4.507 0.231 RESID 40 (D): CA 54.530 54.530 57.023 -2.493 RESID 40 (D): CB 38.300 38.300 40.960 -2.660 RESID 40 (D): H 6.992 6.992 7.810 -0.818 RESID 41 (Y): N 122.900 122.900 121.593 1.307 RESID 41 (Y): HA 3.904 3.904 4.065 -0.161 RESID 41 (Y): CA 59.190 59.190 62.181 -2.991 RESID 41 (Y): CB 35.800 35.800 38.711 -2.911 RESID 41 (Y): H 8.407 8.407 8.581 -0.174 RESID 42 (E): N 120.324 120.324 118.757 1.567 RESID 42 (E): HA 4.009 4.009 4.139 -0.130 RESID 42 (E): CA 56.514 56.514 59.266 -2.752 RESID 42 (E): CB 26.218 26.218 29.771 -3.553 RESID 42 (E): H 8.701 8.701 8.303 0.398 RESID 43 (L): N 121.288 121.288 120.003 1.285 RESID 43 (L): HA 4.005 4.005 4.140 -0.135 RESID 43 (L): CA 55.312 55.312 57.301 -1.989 RESID 43 (L): CB 39.650 39.650 41.886 -2.236 RESID 43 (L): H 7.728 7.728 7.927 -0.199 RESID 44 (V): N 116.373 116.373 116.907 -0.534 RESID 44 (V): HA 3.386 3.386 3.863 -0.477 RESID 44 (V): CA 64.061 64.061 64.684 -0.624 RESID 44 (V): CB 29.283 29.283 31.870 -2.587 RESID 44 (V): H 7.728 7.728 8.166 -0.438 RESID 45 (S): N 110.623 110.623 115.258 -4.635 RESID 45 (S): HA 3.828 3.828 4.227 -0.399 RESID 45 (S): CA 59.060 59.060 61.017 -1.958 RESID 45 (S): CB 60.756 60.756 63.001 -2.244 RESID 45 (S): H 7.988 7.988 7.959 0.029 RESID 46 (T): N 107.485 107.485 116.048 -8.563 RESID 46 (T): HA 4.304 4.304 4.192 0.112 RESID 46 (T): CA 59.241 59.241 63.254 -4.013 RESID 46 (T): CB 67.300 67.300 69.054 -1.754 RESID 46 (T): H 7.545 7.545 7.930 -0.385 RESID 47 (K): N 123.730 123.730 122.171 1.559 RESID 47 (K): HA 4.459 4.459 4.254 0.205 RESID 47 (K): CA 50.750 50.750 55.098 -4.348 RESID 47 (K): CB 27.230 27.230 31.525 -4.295 RESID 47 (K): H 7.265 7.265 7.376 -0.111 RESID 48 (P): HA 4.418 4.418 4.343 0.075 RESID 48 (P): CA 62.560 62.560 64.120 -1.560 RESID 48 (P): CB 30.200 30.200 32.434 -2.234 RESID 49 (T): N 106.170 106.170 108.453 -2.283 RESID 49 (T): HA 4.823 4.823 4.534 0.289 RESID 49 (T): CA 55.500 55.500 60.334 -4.833 RESID 49 (T): CB 70.400 70.400 71.728 -1.328 RESID 49 (T): H 6.983 6.983 7.476 -0.493 RESID 50 (R): N 123.800 123.800 121.857 1.943 RESID 50 (R): HA 3.781 3.781 3.955 -0.174 RESID 50 (R): CA 58.230 58.230 59.741 -1.511 RESID 50 (R): CB 27.200 27.200 29.309 -2.109 RESID 50 (R): H 9.018 9.018 8.811 0.207 RESID 51 (T): N 108.160 108.160 109.746 -1.586 RESID 51 (T): HA 3.821 3.821 4.234 -0.413 RESID 51 (T): CA 63.278 63.278 65.532 -2.254 RESID 51 (T): CB 65.820 65.820 68.007 -2.187 RESID 51 (T): H 8.145 8.145 8.401 -0.256 RESID 52 (S): N 115.791 115.791 117.366 -1.575 RESID 52 (S): HA 4.189 4.189 4.421 -0.232 RESID 52 (S): CA 58.989 58.989 60.376 -1.387 RESID 52 (S): CB 60.450 60.450 63.204 -2.754 RESID 52 (S): H 7.543 7.543 7.825 -0.282 RESID 53 (K): N 124.912 124.912 123.667 1.245 RESID 53 (K): HA 4.034 4.034 3.962 0.072 RESID 53 (K): CA 58.178 58.178 59.744 -1.566 RESID 53 (K): CB 32.280 32.280 32.310 -0.030 RESID 53 (K): H 8.357 8.357 7.914 0.443 RESID 54 (V): N 118.360 118.360 117.546 0.814 RESID 54 (V): HA 3.395 3.395 3.644 -0.249 RESID 54 (V): CA 64.391 64.391 66.357 -1.966 RESID 54 (V): CB 29.200 29.200 31.026 -1.826 RESID 54 (V): H 8.484 8.484 7.915 0.569 RESID 55 (R): N 118.620 118.620 119.164 -0.544 RESID 55 (R): HA 3.590 3.590 3.904 -0.314 RESID 55 (R): CA 58.171 58.171 60.100 -1.929 RESID 55 (R): CB 27.000 27.000 29.834 -2.834 RESID 55 (R): H 8.536 8.536 7.832 0.704 RESID 56 (Q): N 117.242 117.242 119.409 -2.167 RESID 56 (Q): HA 4.000 4.000 4.046 -0.046 RESID 56 (Q): CA 55.366 55.366 58.757 -3.391 RESID 56 (Q): CB 25.180 25.180 28.359 -3.179 RESID 56 (Q): H 7.747 7.747 8.087 -0.340 RESID 57 (L): N 122.660 122.660 120.826 1.834 RESID 57 (L): HA 4.012 4.012 4.014 -0.002 RESID 57 (L): CA 55.600 55.600 58.055 -2.455 RESID 57 (L): CB 38.600 38.600 41.941 -3.341 RESID 57 (L): H 8.505 8.505 8.090 0.415 RESID 58 (L): N 119.982 119.982 119.622 0.360 RESID 58 (L): HA 4.066 4.066 3.811 0.255 RESID 58 (L): CA 55.131 55.131 58.059 -2.928 RESID 58 (L): CB 36.900 36.900 41.326 -4.426 RESID 58 (L): H 8.618 8.618 8.596 0.022 RESID 59 (D): N 123.260 123.260 118.988 4.272 RESID 59 (D): HA 4.412 4.412 4.378 0.034 RESID 59 (D): CA 54.498 54.498 57.394 -2.896 RESID 59 (D): CB 37.126 37.126 40.237 -3.111 RESID 59 (D): H 8.604 8.604 8.371 0.233 RESID 60 (T): N 117.307 117.307 116.031 1.276 RESID 60 (T): HA 3.882 3.882 4.009 -0.127 RESID 60 (T): CA 63.400 63.400 66.393 -2.993 RESID 60 (T): CB 66.060 66.060 68.465 -2.405 RESID 60 (T): H 8.014 8.014 7.481 0.533 RESID 61 (T): N 119.500 119.500 117.814 1.686 RESID 61 (T): HA 3.328 3.328 3.603 -0.275 RESID 61 (T): CA 63.940 63.940 67.186 -3.246 RESID 61 (T): CB 65.600 65.600 68.362 -2.762 RESID 61 (T): H 7.956 7.956 8.118 -0.162 RESID 62 (D): N 119.750 119.750 120.854 -1.104 RESID 62 (D): HA 4.336 4.336 4.418 -0.082 RESID 62 (D): CA 54.325 54.325 56.855 -2.530 RESID 62 (D): CB 38.011 38.011 40.881 -2.870 RESID 62 (D): H 7.577 7.577 7.814 -0.237 RESID 63 (I): N 115.130 115.130 118.742 -3.612 RESID 63 (I): HA 4.015 4.015 3.841 0.174 RESID 63 (I): CA 59.300 59.300 63.215 -3.915 RESID 63 (I): CB 36.075 36.075 38.158 -2.083 RESID 63 (I): H 7.023 7.023 7.369 -0.346 RESID 64 (Q): N 117.979 117.979 116.947 1.032 RESID 64 (Q): HA 4.162 4.162 4.192 -0.030 RESID 64 (Q): CA 53.299 53.299 56.613 -3.314 RESID 64 (Q): CB 27.000 27.000 29.702 -2.702 RESID 64 (Q): H 7.708 7.708 7.554 0.154 RESID 65 (G): N 106.950 106.950 108.796 -1.846 RESID 65 (G): CA 42.752 42.752 44.723 -1.971 RESID 65 (G): H 8.165 8.165 7.791 0.374 RESID 66 (E): N 121.310 121.310 124.150 -2.840 RESID 66 (E): HA 4.584 4.584 4.344 0.240 RESID 66 (E): CA 55.940 55.940 56.791 -0.851 RESID 66 (E): CB 27.300 27.300 28.351 -1.050 RESID 66 (E): H 8.368 8.368 8.816 -0.448 RESID 67 (E): N 118.263 118.263 120.336 -2.073 RESID 67 (E): HA 3.960 3.960 4.434 -0.474 RESID 67 (E): CA 57.000 57.000 57.768 -0.768 RESID 67 (E): CB 26.000 26.000 30.891 -4.891 RESID 67 (E): H 8.664 8.664 8.569 0.095 RESID 68 (F): N 120.630 120.630 122.195 -1.565 RESID 68 (F): HA 3.929 3.929 4.261 -0.332 RESID 68 (F): CA 57.200 57.200 61.267 -4.067 RESID 68 (F): CB 37.957 37.957 39.108 -1.151 RESID 68 (F): H 7.674 7.674 8.188 -0.514 RESID 69 (A): N 118.987 118.987 120.918 -1.931 RESID 69 (A): HA 3.923 3.923 4.050 -0.127 RESID 69 (A): CA 52.616 52.616 55.580 -2.964 RESID 69 (A): CB 16.200 16.200 18.329 -2.129 RESID 69 (A): H 7.972 7.972 7.736 0.236 RESID 70 (K): N 116.851 116.851 118.003 -1.152 RESID 70 (K): HA 3.502 3.502 4.041 -0.539 RESID 70 (K): CA 58.134 58.134 59.437 -1.302 RESID 70 (K): CB 30.300 30.300 32.079 -1.779 RESID 70 (K): H 8.780 8.780 7.877 0.903 RESID 71 (V): N 118.430 118.430 120.629 -2.199 RESID 71 (V): HA 3.498 3.498 3.682 -0.184 RESID 71 (V): CA 63.748 63.748 65.573 -1.825 RESID 71 (V): CB 29.000 29.000 31.361 -2.361 RESID 71 (V): H 7.189 7.189 7.938 -0.749 RESID 72 (I): N 118.600 118.600 120.452 -1.852 RESID 72 (I): HA 3.496 3.496 3.767 -0.271 RESID 72 (I): CA 62.221 62.221 65.463 -3.242 RESID 72 (I): CB 35.200 35.200 37.831 -2.631 RESID 72 (I): H 6.938 6.938 7.589 -0.651 RESID 73 (V): N 117.817 117.817 118.842 -1.025 RESID 73 (V): HA 3.420 3.420 3.856 -0.436 RESID 73 (V): CA 65.000 65.000 66.096 -1.096 RESID 73 (V): CB 28.790 28.790 30.742 -1.952 RESID 73 (V): H 8.194 8.194 7.502 0.692 RESID 74 (Q): N 117.151 117.151 120.362 -3.211 RESID 74 (Q): HA 3.632 3.632 3.892 -0.260 RESID 74 (Q): CA 55.932 55.932 59.850 -3.918 RESID 74 (Q): CB 25.700 25.700 28.414 -2.714 RESID 74 (Q): H 7.972 7.972 8.629 -0.657 RESID 75 (K): N 117.073 117.073 120.777 -3.704 RESID 75 (K): HA 4.051 4.051 4.076 -0.025 RESID 75 (K): CA 54.643 54.643 58.581 -3.938 RESID 75 (K): CB 27.400 27.400 31.832 -4.432 RESID 75 (K): H 8.182 8.182 8.263 -0.081 RESID 76 (L): N 124.643 124.643 119.717 4.926 RESID 76 (L): HA 4.134 4.134 4.010 0.124 RESID 76 (L): CA 56.565 56.565 58.303 -1.738 RESID 76 (L): CB 39.300 39.300 41.981 -2.681 RESID 76 (L): H 8.424 8.424 8.000 0.424 RESID 77 (K): N 120.290 120.290 119.299 0.991 RESID 77 (K): HA 3.224 3.224 3.836 -0.612 RESID 77 (K): CA 57.324 57.324 59.319 -1.995 RESID 77 (K): CB 29.300 29.300 32.050 -2.750 RESID 77 (K): H 7.679 7.679 7.866 -0.187 RESID 78 (D): N 122.467 122.467 119.561 2.906 RESID 78 (D): HA 4.268 4.268 4.465 -0.197 RESID 78 (D): CA 54.300 54.300 56.701 -2.401 RESID 78 (D): CB 37.850 37.850 40.522 -2.672 RESID 78 (D): H 9.051 9.051 8.448 0.603 RESID 79 (N): N 116.669 116.669 116.067 0.602 RESID 79 (N): HA 4.548 4.548 4.611 -0.063 RESID 79 (N): CA 51.844 51.844 54.122 -2.278 RESID 79 (N): CB 36.500 36.500 39.132 -2.632 RESID 79 (N): H 7.687 7.687 7.859 -0.172 RESID 80 (K): N 116.647 116.647 115.147 1.500 RESID 80 (K): HA 3.816 3.816 4.029 -0.213 RESID 80 (K): CA 54.310 54.310 57.490 -3.180 RESID 80 (K): CB 26.500 26.500 29.745 -3.245 RESID 80 (K): H 8.227 8.227 7.617 0.610 RESID 81 (Q): N 118.000 118.000 115.915 2.085 RESID 81 (Q): HA 4.571 4.571 4.203 0.368 RESID 81 (Q): CA 53.759 53.759 57.007 -3.248 RESID 81 (Q): CB 22.400 22.400 29.095 -6.695 RESID 81 (Q): H 7.468 7.468 8.134 -0.666 RESID 82 (M): N 124.337 124.337 114.483 9.854 RESID 82 (M): HA 4.458 4.458 4.317 0.141 RESID 82 (M): CA 54.240 54.240 55.895 -1.655 RESID 82 (M): CB 28.327 28.327 30.339 -2.012 RESID 82 (M): H 8.463 8.463 8.568 -0.105 RESID 83 (G): N 109.140 109.140 106.888 2.252 RESID 83 (G): CA 43.860 43.860 46.603 -2.743 RESID 83 (G): H 8.769 8.769 8.576 0.193 RESID 84 (L): N 117.998 117.998 117.087 0.911 RESID 84 (L): HA 4.378 4.378 4.529 -0.151 RESID 84 (L): CA 50.888 50.888 52.571 -1.683 RESID 84 (L): CB 39.460 39.460 40.629 -1.169 RESID 84 (L): H 6.854 6.854 7.307 -0.453 RESID 85 (Q): N 116.860 116.860 119.936 -3.076 RESID 85 (Q): HA 3.812 3.812 4.105 -0.293 RESID 85 (Q): CA 52.690 52.690 59.288 -6.598 RESID 85 (Q): CB 25.307 25.307 27.098 -1.791 RESID 85 (Q): H 7.053 7.053 7.980 -0.927 RESID 86 (P): HA 4.695 4.695 4.587 0.108 RESID 86 (P): CA 59.056 59.056 62.316 -3.260 RESID 86 (P): CB 31.900 31.900 29.534 2.366 RESID 87 (Y): N 122.803 122.803 123.374 -0.571 RESID 87 (Y): HA 4.000 4.000 4.265 -0.265 RESID 87 (Y): CA 55.057 55.057 58.096 -3.039 RESID 87 (Y): CB 35.253 35.253 38.056 -2.803 RESID 87 (Y): H 8.741 8.741 8.118 0.623 RESID 88 (P): HA 4.429 4.429 4.465 -0.036 RESID 88 (P): CA 59.760 59.760 61.745 -1.985 RESID 88 (P): CB 28.680 28.680 32.513 -3.833 RESID 89 (E): N 122.867 122.867 120.246 2.621 RESID 89 (E): HA 4.165 4.165 4.298 -0.133 RESID 89 (E): CA 53.698 53.698 56.776 -3.079 RESID 89 (E): CB 26.800 26.800 27.372 -0.572 RESID 89 (E): H 8.537 8.537 8.739 -0.202 RESID 90 (I): N 121.378 121.378 115.145 6.233 RESID 90 (I): HA 4.155 4.155 3.960 0.195 RESID 90 (I): CA 57.739 57.739 61.494 -3.755 RESID 90 (I): CB 36.157 36.157 37.747 -1.590 RESID 90 (I): H 7.876 7.876 7.641 0.235 RESID 91 (L): N 125.900 125.900 117.123 8.777 RESID 91 (L): HA 4.377 4.377 4.211 0.166 RESID 91 (L): CA 52.140 52.140 56.181 -4.041 RESID 91 (L): CB 39.900 39.900 41.072 -1.172 RESID 91 (L): H 8.166 8.166 7.480 0.686 RESID 92 (V): N 122.646 122.646 120.530 2.116 RESID 92 (V): HA 4.072 4.072 4.021 0.051 RESID 92 (V): CA 59.524 59.524 62.398 -2.874 RESID 92 (V): CB 30.131 30.131 29.215 0.916 RESID 92 (V): H 8.139 8.139 7.920 0.219 RESID 93 (V): N 124.768 124.768 120.758 4.010 RESID 93 (V): HA 4.105 4.105 4.295 -0.190 RESID 93 (V): CA 59.400 59.400 63.319 -3.919 RESID 93 (V): CB 30.156 30.156 32.874 -2.718 RESID 93 (V): H 8.195 8.195 7.743 0.452 RESID 94 (S): N 120.332 120.332 114.592 5.740 RESID 94 (S): HA 4.406 4.406 4.503 -0.097 RESID 94 (S): CA 55.422 55.422 58.465 -3.043 RESID 94 (S): CB 61.182 61.182 64.012 -2.830 RESID 94 (S): H 8.366 8.366 8.237 0.129 RESID 95 (R): N 123.446 123.446 121.343 2.103 RESID 95 (R): HA 4.362 4.362 4.517 -0.155 RESID 95 (R): CA 53.172 53.172 54.951 -1.779 RESID 95 (R): CB 28.420 28.420 32.709 -4.289 RESID 95 (R): H 8.344 8.344 7.844 0.500 RESID 96 (S): N 118.880 118.880 117.015 1.865 RESID 96 (S): HA 4.365 4.365 4.559 -0.194 RESID 96 (S): CA 53.113 53.113 56.651 -3.538 RESID 96 (S): CB 60.720 60.720 63.404 -2.684 RESID 96 (S): H 8.337 8.337 8.428 -0.091 RESID 97 (P): HA 4.417 4.417 4.587 -0.170 RESID 97 (P): CA 60.867 60.867 62.791 -1.924 RESID 97 (P): CB 29.480 29.480 32.373 -2.893 RESID 98 (S): N 115.531 115.531 116.838 -1.307 RESID 98 (S): HA 4.366 4.366 4.386 -0.020 RESID 98 (S): CA 55.740 55.740 58.452 -2.712 RESID 98 (S): CB 60.900 60.900 63.298 -2.398 RESID 98 (S): H 8.221 8.221 8.251 -0.030 RESID 99 (L): N 124.050 124.050 122.676 1.374 RESID 99 (L): HA 4.285 4.285 3.935 0.350 RESID 99 (L): CA 52.818 52.818 55.540 -2.722 RESID 99 (L): CB 39.687 39.687 41.493 -1.806 RESID 99 (L): H 8.134 8.134 7.913 0.221 RESID 100 (N): N 119.267 119.267 117.784 1.483 RESID 100 (N): HA 4.622 4.622 4.522 0.100 RESID 100 (N): CA 50.635 50.635 54.501 -3.866 RESID 100 (N): CB 35.900 35.900 38.502 -2.602 RESID 100 (N): H 8.309 8.309 8.576 -0.267 RESID 101 (L): N 122.380 122.380 125.692 -3.312 RESID 101 (L): HA 4.270 4.270 4.440 -0.170 RESID 101 (L): CA 52.860 52.860 54.295 -1.435 RESID 101 (L): CB 39.600 39.600 43.154 -3.554 RESID 101 (L): H 8.075 8.075 7.828 0.247 RESID 102 (L): N 121.792 121.792 120.921 0.871 RESID 102 (L): HA 4.270 4.270 4.078 0.192 RESID 102 (L): CA 53.125 53.125 55.572 -2.447 RESID 102 (L): CB 39.370 39.370 41.388 -2.018 RESID 102 (L): H 8.050 8.050 8.328 -0.278 RESID 103 (Q): N 120.220 120.220 119.371 0.849 RESID 103 (Q): HA 4.260 4.260 4.212 0.048 RESID 103 (Q): CA 53.160 53.160 56.602 -3.442 RESID 103 (Q): CB 26.700 26.700 28.819 -2.119 RESID 103 (Q): H 8.116 8.116 7.925 0.191 RESID 104 (N): N 119.950 119.950 121.075 -1.125 RESID 104 (N): HA 4.661 4.661 4.775 -0.114 RESID 104 (N): CA 50.700 50.700 52.933 -2.233 RESID 104 (N): CB 36.200 36.200 38.636 -2.436 RESID 104 (N): H 8.325 8.325 8.542 -0.217 RESID 105 (K): N 122.220 122.220 121.892 0.328 RESID 105 (K): HA 4.346 4.346 4.596 -0.250 RESID 105 (K): CA 53.600 53.600 56.529 -2.929 RESID 105 (K): CB 30.400 30.400 32.375 -1.975 RESID 105 (K): H 8.214 8.214 8.319 -0.105 N HA C CA CB H RESID 3 (A): -17.250 0.018 ----- -2.469 -3.133 2.774 RESID 4 (Q): 3.372 -0.248 ----- -1.752 -1.117 1.847 RESID 5 (Q): -1.520 -0.212 ----- -2.251 -2.526 0.374 RESID 6 (W): 1.514 -0.239 ----- -1.764 -3.331 -0.186 RESID 7 (I): -0.439 -0.278 ----- -2.457 -3.116 0.263 RESID 8 (Q): -1.531 -0.252 ----- -1.565 -3.678 -0.041 RESID 9 (S): 0.702 -0.361 ----- -0.747 -3.984 0.357 RESID 10 (K): -0.898 0.029 ----- -3.285 -3.692 -0.876 RESID 11 (R): 1.535 -0.227 ----- -2.328 -0.736 -0.832 RESID 12 (E): -2.531 -0.101 ----- -3.547 -2.945 -0.307 RESID 13 (D): -1.369 0.118 ----- -3.797 -3.007 -0.516 RESID 14 (I): 0.134 -0.252 ----- -1.585 -3.124 -0.187 RESID 15 (V): 0.949 -0.265 ----- -1.741 -2.004 -0.061 RESID 16 (N): -2.538 -0.065 ----- -2.092 -2.497 -0.026 RESID 17 (Q): -2.657 0.070 ----- -2.776 -1.181 0.086 RESID 18 (M): 2.577 -0.363 ----- -0.030 -4.734 0.907 RESID 19 (T): 3.064 -0.194 ----- -1.633 -2.154 0.884 RESID 20 (E): 0.677 -0.196 ----- -2.806 -2.701 0.174 RESID 21 (A): -1.351 0.045 ----- -2.521 -2.816 0.335 RESID 22 (C): 2.307 -0.361 ----- -4.274 -3.357 0.369 RESID 23 (L): 3.571 -0.063 ----- -1.951 -3.755 0.420 RESID 24 (N): 1.108 0.072 ----- -2.702 -3.221 -0.003 RESID 25 (Q): -0.382 0.102 ----- -3.428 -2.297 0.048 RESID 26 (S): 1.836 -0.162 ----- -0.743 -3.078 0.826 RESID 27 (L): -0.558 -0.066 ----- -2.304 -3.100 -0.092 RESID 28 (D): -1.196 -0.049 ----- -2.609 -3.181 -0.492 RESID 29 (A): 0.820 0.030 ----- -2.924 -2.359 -0.078 RESID 30 (L): 0.146 -0.077 ----- -1.830 -2.067 0.363 RESID 31 (L): 0.478 0.083 ----- -2.263 -2.256 0.148 RESID 32 (S): 2.079 0.009 ----- -1.693 -2.741 0.059 RESID 33 (R): 0.443 -0.152 ----- -2.421 -1.889 -0.112 RESID 34 (D): -1.396 0.130 ----- -2.596 -3.939 0.223 RESID 35 (L): -2.189 -0.056 ----- -1.914 -1.542 0.043 RESID 36 (I): -5.812 0.526 ----- -4.592 -0.947 -0.219 RESID 37 (M): -1.456 -0.051 ----- -3.726 -2.287 0.774 RESID 38 (K): 1.519 -0.109 ----- -2.097 -2.566 0.170 RESID 39 (E): -1.702 0.046 ----- -2.889 -3.182 0.703 RESID 40 (D): -0.371 0.231 ----- -2.493 -2.660 -0.818 RESID 41 (Y): 1.307 -0.161 ----- -2.991 -2.911 -0.174 RESID 42 (E): 1.567 -0.130 ----- -2.752 -3.553 0.398 RESID 43 (L): 1.285 -0.135 ----- -1.989 -2.236 -0.199 RESID 44 (V): -0.534 -0.477 ----- -0.624 -2.587 -0.438 RESID 45 (S): -4.635 -0.399 ----- -1.958 -2.244 0.029 RESID 46 (T): -8.563 0.112 ----- -4.013 -1.754 -0.385 RESID 47 (K): 1.559 0.205 ----- -4.348 -4.295 -0.111 RESID 48 (P): ----- 0.075 ----- -1.560 -2.234 ----- RESID 49 (T): -2.283 0.289 ----- -4.833 -1.328 -0.493 RESID 50 (R): 1.943 -0.174 ----- -1.511 -2.109 0.207 RESID 51 (T): -1.586 -0.413 ----- -2.254 -2.187 -0.256 RESID 52 (S): -1.575 -0.232 ----- -1.387 -2.754 -0.282 RESID 53 (K): 1.245 0.072 ----- -1.566 -0.030 0.443 RESID 54 (V): 0.814 -0.249 ----- -1.966 -1.826 0.569 RESID 55 (R): -0.544 -0.314 ----- -1.929 -2.834 0.704 RESID 56 (Q): -2.167 -0.046 ----- -3.391 -3.179 -0.340 RESID 57 (L): 1.834 -0.002 ----- -2.455 -3.341 0.415 RESID 58 (L): 0.360 0.255 ----- -2.928 -4.426 0.022 RESID 59 (D): 4.272 0.034 ----- -2.896 -3.111 0.233 RESID 60 (T): 1.276 -0.127 ----- -2.993 -2.405 0.533 RESID 61 (T): 1.686 -0.275 ----- -3.246 -2.762 -0.162 RESID 62 (D): -1.104 -0.082 ----- -2.530 -2.870 -0.237 RESID 63 (I): -3.612 0.174 ----- -3.915 -2.083 -0.346 RESID 64 (Q): 1.032 -0.030 ----- -3.314 -2.702 0.154 RESID 65 (G): -1.846 ----- ----- -1.971 ----- 0.374 RESID 66 (E): -2.840 0.240 ----- -0.851 -1.050 -0.448 RESID 67 (E): -2.073 -0.474 ----- -0.768 -4.891 0.095 RESID 68 (F): -1.565 -0.332 ----- -4.067 -1.151 -0.514 RESID 69 (A): -1.931 -0.127 ----- -2.964 -2.129 0.236 RESID 70 (K): -1.152 -0.539 ----- -1.302 -1.779 0.903 RESID 71 (V): -2.199 -0.184 ----- -1.825 -2.361 -0.749 RESID 72 (I): -1.852 -0.271 ----- -3.242 -2.631 -0.651 RESID 73 (V): -1.025 -0.436 ----- -1.096 -1.952 0.692 RESID 74 (Q): -3.211 -0.260 ----- -3.918 -2.714 -0.657 RESID 75 (K): -3.704 -0.025 ----- -3.938 -4.432 -0.081 RESID 76 (L): 4.926 0.124 ----- -1.738 -2.681 0.424 RESID 77 (K): 0.991 -0.612 ----- -1.995 -2.750 -0.187 RESID 78 (D): 2.906 -0.197 ----- -2.401 -2.672 0.603 RESID 79 (N): 0.602 -0.063 ----- -2.278 -2.632 -0.172 RESID 80 (K): 1.500 -0.213 ----- -3.180 -3.245 0.610 RESID 81 (Q): 2.085 0.368 ----- -3.248 -6.695 -0.666 RESID 82 (M): 9.854 0.141 ----- -1.655 -2.012 -0.105 RESID 83 (G): 2.252 ----- ----- -2.743 ----- 0.193 RESID 84 (L): 0.911 -0.151 ----- -1.683 -1.169 -0.453 RESID 85 (Q): -3.076 -0.293 ----- -6.598 -1.791 -0.927 RESID 86 (P): ----- 0.108 ----- -3.260 2.366 ----- RESID 87 (Y): -0.571 -0.265 ----- -3.039 -2.803 0.623 RESID 88 (P): ----- -0.036 ----- -1.985 -3.833 ----- RESID 89 (E): 2.621 -0.133 ----- -3.079 -0.572 -0.202 RESID 90 (I): 6.233 0.195 ----- -3.755 -1.590 0.235 RESID 91 (L): 8.777 0.166 ----- -4.041 -1.172 0.686 RESID 92 (V): 2.116 0.051 ----- -2.874 0.916 0.219 RESID 93 (V): 4.010 -0.190 ----- -3.919 -2.718 0.452 RESID 94 (S): 5.740 -0.097 ----- -3.043 -2.830 0.129 RESID 95 (R): 2.103 -0.155 ----- -1.779 -4.289 0.500 RESID 96 (S): 1.865 -0.194 ----- -3.538 -2.684 -0.091 RESID 97 (P): ----- -0.170 ----- -1.924 -2.893 ----- RESID 98 (S): -1.307 -0.020 ----- -2.712 -2.398 -0.030 RESID 99 (L): 1.374 0.350 ----- -2.722 -1.806 0.221 RESID 100 (N): 1.483 0.100 ----- -3.866 -2.602 -0.267 RESID 101 (L): -3.312 -0.170 ----- -1.435 -3.554 0.247 RESID 102 (L): 0.871 0.192 ----- -2.447 -2.018 -0.278 RESID 103 (Q): 0.849 0.048 ----- -3.442 -2.119 0.191 RESID 104 (N): -1.125 -0.114 ----- -2.233 -2.436 -0.217 RESID 105 (K): 0.328 -0.250 ----- -2.929 -1.975 -0.105 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 100 Average Difference: -0.063 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 106 Average Difference: 0.074 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.760 ppm Count: 104 Average Difference: 2.555 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 2.802 ppm Count: 102 Average Difference: 2.553 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 100 Average Difference: -0.080 +/- 0.538 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 121.637 -0.673 RESID 2 (I): HA 3.809 3.809 4.302 -0.493 RESID 2 (I): CA 61.675 61.675 62.066 -0.391 RESID 2 (I): CB 36.000 36.000 39.763 -3.763 RESID 2 (I): H 7.918 7.918 8.747 -0.829 RESID 3 (A): N 106.040 106.040 123.016 -16.976 RESID 3 (A): HA 4.049 4.049 4.109 -0.060 RESID 3 (A): CA 53.240 53.240 55.541 -2.301 RESID 3 (A): CB 15.400 15.400 18.305 -2.905 RESID 3 (A): H 11.630 11.630 8.120 3.510 RESID 4 (Q): N 120.990 120.990 117.939 3.051 RESID 4 (Q): HA 3.737 3.737 3.976 -0.239 RESID 4 (Q): CA 57.403 57.403 59.245 -1.842 RESID 4 (Q): CB 26.800 26.800 27.927 -1.127 RESID 4 (Q): H 9.827 9.827 8.249 1.578 RESID 5 (Q): N 118.100 118.100 119.653 -1.553 RESID 5 (Q): HA 3.990 3.990 4.173 -0.183 RESID 5 (Q): CA 56.438 56.438 58.648 -2.210 RESID 5 (Q): CB 26.000 26.000 28.523 -2.523 RESID 5 (Q): H 8.519 8.519 8.225 0.294 RESID 6 (W): N 123.530 123.530 122.330 1.200 RESID 6 (W): HA 4.077 4.077 4.308 -0.231 RESID 6 (W): CA 59.920 59.920 62.014 -2.094 RESID 6 (W): CB 26.200 26.200 29.447 -3.247 RESID 6 (W): H 8.240 8.240 8.370 -0.130 RESID 7 (I): N 119.344 119.344 119.406 -0.062 RESID 7 (I): HA 3.287 3.287 3.474 -0.187 RESID 7 (I): CA 62.515 62.515 65.173 -2.658 RESID 7 (I): CB 34.890 34.890 38.179 -3.289 RESID 7 (I): H 8.621 8.621 7.976 0.645 RESID 8 (Q): N 115.903 115.903 116.834 -0.931 RESID 8 (Q): HA 3.880 3.880 3.962 -0.082 RESID 8 (Q): CA 56.300 56.300 58.743 -2.443 RESID 8 (Q): CB 25.000 25.000 28.646 -3.647 RESID 8 (Q): H 7.933 7.933 8.495 -0.562 RESID 9 (S): N 114.549 114.549 114.081 0.468 RESID 9 (S): HA 4.184 4.184 4.508 -0.324 RESID 9 (S): CA 58.192 58.192 59.346 -1.154 RESID 9 (S): CB 60.685 60.685 63.150 -2.465 RESID 9 (S): H 7.968 7.968 7.694 0.274 RESID 10 (K): N 120.004 120.004 120.770 -0.766 RESID 10 (K): HA 4.541 4.541 4.620 -0.079 RESID 10 (K): CA 51.710 51.710 55.790 -4.080 RESID 10 (K): CB 28.700 28.700 32.712 -4.012 RESID 10 (K): H 7.264 7.264 7.935 -0.671 RESID 11 (R): N 122.460 122.460 120.401 2.059 RESID 11 (R): HA 3.556 3.556 3.745 -0.190 RESID 11 (R): CA 58.833 58.833 60.661 -1.828 RESID 11 (R): CB 29.200 29.200 29.460 -0.260 RESID 11 (R): H 6.859 6.859 7.626 -0.767 RESID 12 (E): N 115.146 115.146 118.634 -3.488 RESID 12 (E): HA 3.876 3.876 4.039 -0.163 RESID 12 (E): CA 56.171 56.171 59.604 -3.433 RESID 12 (E): CB 25.900 25.900 28.655 -2.755 RESID 12 (E): H 8.422 8.422 8.372 0.050 RESID 13 (D): N 119.470 119.470 120.564 -1.094 RESID 13 (D): HA 4.409 4.409 4.351 0.058 RESID 13 (D): CA 54.461 54.461 57.464 -3.003 RESID 13 (D): CB 37.500 37.500 40.791 -3.291 RESID 13 (D): H 7.447 7.447 7.602 -0.155 RESID 14 (I): N 120.650 120.650 121.075 -0.425 RESID 14 (I): HA 3.358 3.358 3.626 -0.268 RESID 14 (I): CA 63.971 63.971 65.432 -1.461 RESID 14 (I): CB 34.700 34.700 38.030 -3.330 RESID 14 (I): H 8.255 8.255 8.078 0.177 RESID 15 (V): N 119.480 119.480 118.137 1.343 RESID 15 (V): HA 3.416 3.416 3.675 -0.260 RESID 15 (V): CA 64.250 64.250 65.733 -1.483 RESID 15 (V): CB 28.700 28.700 30.745 -2.045 RESID 15 (V): H 8.057 8.057 8.512 -0.455 RESID 16 (N): N 113.947 113.947 116.706 -2.759 RESID 16 (N): HA 4.511 4.511 4.612 -0.101 RESID 16 (N): CA 53.280 53.280 55.276 -1.996 RESID 16 (N): CB 36.680 36.680 39.056 -2.376 RESID 16 (N): H 7.703 7.703 7.991 -0.288 RESID 17 (Q): N 115.168 115.168 117.952 -2.784 RESID 17 (Q): HA 4.298 4.298 4.170 0.128 RESID 17 (Q): CA 54.940 54.940 57.142 -2.202 RESID 17 (Q): CB 28.700 28.700 29.526 -0.826 RESID 17 (Q): H 8.166 8.166 8.201 -0.035 RESID 18 (M): N 122.494 122.494 117.193 5.301 RESID 18 (M): HA 4.097 4.097 4.512 -0.415 RESID 18 (M): CA 55.343 55.343 56.460 -1.117 RESID 18 (M): CB 28.200 28.200 34.481 -6.281 RESID 18 (M): H 8.969 8.969 8.145 0.824 RESID 19 (T): N 119.810 119.810 108.933 10.877 RESID 19 (T): HA 4.207 4.207 4.708 -0.501 RESID 19 (T): CA 59.018 59.018 59.776 -0.758 RESID 19 (T): CB 68.300 68.300 71.788 -3.488 RESID 19 (T): H 9.085 9.085 8.093 0.992 RESID 20 (E): N 121.400 121.400 120.511 0.889 RESID 20 (E): HA 3.764 3.764 3.984 -0.220 RESID 20 (E): CA 57.632 57.632 60.347 -2.715 RESID 20 (E): CB 26.600 26.600 29.373 -2.773 RESID 20 (E): H 9.134 9.134 8.969 0.166 RESID 21 (A): N 120.170 120.170 121.443 -1.273 RESID 21 (A): HA 4.168 4.168 4.089 0.079 RESID 21 (A): CA 52.530 52.530 55.112 -2.582 RESID 21 (A): CB 15.200 15.200 18.065 -2.865 RESID 21 (A): H 8.298 8.298 7.841 0.457 RESID 22 (C): N 119.368 119.368 118.037 1.331 RESID 22 (C): HA 3.712 3.712 4.408 -0.696 RESID 22 (C): CA 59.660 59.660 62.161 -2.501 RESID 22 (C): CB 24.270 24.270 27.679 -3.409 RESID 22 (C): H 7.996 7.996 7.680 0.316 RESID 23 (L): N 124.988 124.988 121.418 3.570 RESID 23 (L): HA 3.961 3.961 3.933 0.028 RESID 23 (L): CA 56.180 56.180 57.847 -1.667 RESID 23 (L): CB 38.220 38.220 41.888 -3.668 RESID 23 (L): H 8.576 8.576 8.646 -0.070 RESID 24 (N): N 119.040 119.040 118.404 0.636 RESID 24 (N): HA 4.333 4.333 4.349 -0.016 RESID 24 (N): CA 54.010 54.010 56.798 -2.788 RESID 24 (N): CB 35.200 35.200 38.846 -3.646 RESID 24 (N): H 8.548 8.548 8.548 -0.000 RESID 25 (Q): N 118.654 118.654 118.938 -0.284 RESID 25 (Q): HA 4.125 4.125 4.070 0.055 RESID 25 (Q): CA 56.216 56.216 58.719 -2.503 RESID 25 (Q): CB 26.300 26.300 28.119 -1.819 RESID 25 (Q): H 8.465 8.465 8.066 0.400 RESID 26 (S): N 118.657 118.657 117.008 1.649 RESID 26 (S): HA 3.896 3.896 4.099 -0.203 RESID 26 (S): CA 61.310 61.310 61.555 -0.245 RESID 26 (S): CB 59.973 59.973 63.062 -3.089 RESID 26 (S): H 8.619 8.619 7.860 0.759 RESID 27 (L): N 121.907 121.907 122.323 -0.416 RESID 27 (L): HA 3.835 3.835 3.924 -0.089 RESID 27 (L): CA 55.876 55.876 57.996 -2.120 RESID 27 (L): CB 38.766 38.766 41.946 -3.180 RESID 27 (L): H 8.336 8.336 8.324 0.012 RESID 28 (D): N 117.799 117.799 119.125 -1.326 RESID 28 (D): HA 4.463 4.463 4.337 0.126 RESID 28 (D): CA 54.917 54.917 57.747 -2.830 RESID 28 (D): CB 37.800 37.800 40.932 -3.132 RESID 28 (D): H 8.075 8.075 8.717 -0.642 RESID 29 (A): N 123.542 123.542 122.545 0.997 RESID 29 (A): HA 4.128 4.128 4.077 0.051 RESID 29 (A): CA 52.174 52.174 55.096 -2.922 RESID 29 (A): CB 16.100 16.100 18.393 -2.293 RESID 29 (A): H 7.981 7.981 7.635 0.346 RESID 30 (L): N 118.843 118.843 119.552 -0.709 RESID 30 (L): HA 3.789 3.789 3.869 -0.080 RESID 30 (L): CA 55.500 55.500 57.813 -2.313 RESID 30 (L): CB 39.500 39.500 41.554 -2.054 RESID 30 (L): H 8.436 8.436 8.408 0.028 RESID 31 (L): N 122.068 122.068 120.861 1.207 RESID 31 (L): HA 4.157 4.157 4.141 0.016 RESID 31 (L): CA 55.650 55.650 57.391 -1.741 RESID 31 (L): CB 39.600 39.600 40.781 -1.181 RESID 31 (L): H 8.515 8.515 8.388 0.127 RESID 32 (S): N 116.160 116.160 115.483 0.677 RESID 32 (S): HA 4.192 4.192 4.168 0.024 RESID 32 (S): CA 58.900 58.900 60.979 -2.079 RESID 32 (S): CB 60.318 60.318 63.118 -2.800 RESID 32 (S): H 8.322 8.322 8.093 0.229 RESID 33 (R): N 118.340 118.340 120.286 -1.946 RESID 33 (R): HA 4.381 4.381 4.371 0.010 RESID 33 (R): CA 52.723 52.723 55.906 -3.183 RESID 33 (R): CB 28.300 28.300 30.735 -2.435 RESID 33 (R): H 7.185 7.185 7.960 -0.775 RESID 34 (D): N 117.363 117.363 118.200 -0.837 RESID 34 (D): HA 4.446 4.446 4.297 0.149 RESID 34 (D): CA 52.790 52.790 55.164 -2.374 RESID 34 (D): CB 36.200 36.200 39.826 -3.626 RESID 34 (D): H 8.141 8.141 7.944 0.197 RESID 35 (L): N 114.606 114.606 118.414 -3.808 RESID 35 (L): HA 4.448 4.448 4.644 -0.196 RESID 35 (L): CA 52.600 52.600 54.285 -1.685 RESID 35 (L): CB 42.100 42.100 43.632 -1.532 RESID 35 (L): H 8.301 8.301 8.197 0.104 RESID 36 (I): N 114.340 114.340 119.084 -4.744 RESID 36 (I): HA 4.999 4.999 4.490 0.509 RESID 36 (I): CA 55.200 55.200 60.295 -5.095 RESID 36 (I): CB 39.800 39.800 41.037 -1.237 RESID 36 (I): H 7.074 7.074 7.394 -0.320 RESID 37 (M): N 126.036 126.036 127.177 -1.141 RESID 37 (M): HA 4.554 4.554 4.660 -0.106 RESID 37 (M): CA 52.032 52.032 55.352 -3.320 RESID 37 (M): CB 31.300 31.300 33.298 -1.998 RESID 37 (M): H 9.480 9.480 8.881 0.599 RESID 38 (K): N 125.180 125.180 123.967 1.213 RESID 38 (K): HA 3.865 3.865 3.910 -0.045 RESID 38 (K): CA 57.690 57.690 59.979 -2.289 RESID 38 (K): CB 29.444 29.444 32.408 -2.964 RESID 38 (K): H 9.067 9.067 8.868 0.199 RESID 39 (E): N 116.922 116.922 119.047 -2.125 RESID 39 (E): HA 4.089 4.089 4.056 0.033 RESID 39 (E): CA 57.470 57.470 60.343 -2.873 RESID 39 (E): CB 26.200 26.200 28.541 -2.341 RESID 39 (E): H 9.492 9.492 8.846 0.646 RESID 40 (D): N 118.959 118.959 118.666 0.293 RESID 40 (D): HA 4.738 4.738 4.476 0.262 RESID 40 (D): CA 54.530 54.530 57.370 -2.840 RESID 40 (D): CB 38.300 38.300 40.406 -2.106 RESID 40 (D): H 6.992 6.992 8.578 -1.586 RESID 41 (Y): N 122.900 122.900 121.425 1.475 RESID 41 (Y): HA 3.904 3.904 4.089 -0.185 RESID 41 (Y): CA 59.190 59.190 61.901 -2.711 RESID 41 (Y): CB 35.800 35.800 38.798 -2.998 RESID 41 (Y): H 8.407 8.407 8.642 -0.235 RESID 42 (E): N 120.324 120.324 118.521 1.803 RESID 42 (E): HA 4.009 4.009 4.062 -0.053 RESID 42 (E): CA 56.514 56.514 59.185 -2.671 RESID 42 (E): CB 26.218 26.218 29.876 -3.658 RESID 42 (E): H 8.701 8.701 8.292 0.409 RESID 43 (L): N 121.288 121.288 119.438 1.850 RESID 43 (L): HA 4.005 4.005 4.094 -0.089 RESID 43 (L): CA 55.312 55.312 57.286 -1.974 RESID 43 (L): CB 39.650 39.650 41.955 -2.305 RESID 43 (L): H 7.728 7.728 8.067 -0.339 RESID 44 (V): N 116.373 116.373 115.848 0.525 RESID 44 (V): HA 3.386 3.386 3.841 -0.455 RESID 44 (V): CA 64.061 64.061 64.712 -0.651 RESID 44 (V): CB 29.283 29.283 31.904 -2.621 RESID 44 (V): H 7.728 7.728 7.944 -0.216 RESID 45 (S): N 110.623 110.623 112.086 -1.463 RESID 45 (S): HA 3.828 3.828 4.489 -0.661 RESID 45 (S): CA 59.060 59.060 58.602 0.458 RESID 45 (S): CB 60.756 60.756 63.127 -2.371 RESID 45 (S): H 7.988 7.988 7.766 0.222 RESID 46 (T): N 107.485 107.485 115.647 -8.162 RESID 46 (T): HA 4.304 4.304 4.189 0.115 RESID 46 (T): CA 59.241 59.241 63.781 -4.540 RESID 46 (T): CB 67.300 67.300 69.111 -1.811 RESID 46 (T): H 7.545 7.545 7.619 -0.074 RESID 47 (K): N 123.730 123.730 122.420 1.310 RESID 47 (K): HA 4.459 4.459 4.399 0.060 RESID 47 (K): CA 50.750 50.750 54.976 -4.226 RESID 47 (K): CB 27.230 27.230 32.337 -5.107 RESID 47 (K): H 7.265 7.265 7.929 -0.664 RESID 48 (P): HA 4.418 4.418 4.428 -0.010 RESID 48 (P): CA 62.560 62.560 63.728 -1.169 RESID 48 (P): CB 30.200 30.200 32.252 -2.051 RESID 49 (T): N 106.170 106.170 110.518 -4.348 RESID 49 (T): HA 4.823 4.823 4.550 0.273 RESID 49 (T): CA 55.500 55.500 60.249 -4.749 RESID 49 (T): CB 70.400 70.400 71.815 -1.415 RESID 49 (T): H 6.983 6.983 7.578 -0.595 RESID 50 (R): N 123.800 123.800 122.588 1.212 RESID 50 (R): HA 3.781 3.781 3.942 -0.161 RESID 50 (R): CA 58.230 58.230 60.851 -2.621 RESID 50 (R): CB 27.200 27.200 29.479 -2.279 RESID 50 (R): H 9.018 9.018 8.946 0.072 RESID 51 (T): N 108.160 108.160 111.040 -2.880 RESID 51 (T): HA 3.821 3.821 4.067 -0.246 RESID 51 (T): CA 63.278 63.278 66.496 -3.218 RESID 51 (T): CB 65.820 65.820 68.009 -2.189 RESID 51 (T): H 8.145 8.145 8.325 -0.180 RESID 52 (S): N 115.791 115.791 118.315 -2.524 RESID 52 (S): HA 4.189 4.189 4.247 -0.058 RESID 52 (S): CA 58.989 58.989 61.182 -2.193 RESID 52 (S): CB 60.450 60.450 62.867 -2.417 RESID 52 (S): H 7.543 7.543 7.908 -0.365 RESID 53 (K): N 124.912 124.912 123.219 1.693 RESID 53 (K): HA 4.034 4.034 4.127 -0.093 RESID 53 (K): CA 58.178 58.178 59.568 -1.390 RESID 53 (K): CB 32.280 32.280 32.332 -0.052 RESID 53 (K): H 8.357 8.357 7.946 0.411 RESID 54 (V): N 118.360 118.360 118.830 -0.470 RESID 54 (V): HA 3.395 3.395 3.672 -0.277 RESID 54 (V): CA 64.391 64.391 66.492 -2.101 RESID 54 (V): CB 29.200 29.200 31.092 -1.892 RESID 54 (V): H 8.484 8.484 7.999 0.485 RESID 55 (R): N 118.620 118.620 118.992 -0.372 RESID 55 (R): HA 3.590 3.590 3.963 -0.373 RESID 55 (R): CA 58.171 58.171 59.630 -1.459 RESID 55 (R): CB 27.000 27.000 29.769 -2.769 RESID 55 (R): H 8.536 8.536 7.662 0.874 RESID 56 (Q): N 117.242 117.242 119.197 -1.955 RESID 56 (Q): HA 4.000 4.000 4.165 -0.165 RESID 56 (Q): CA 55.366 55.366 58.497 -3.131 RESID 56 (Q): CB 25.180 25.180 28.642 -3.462 RESID 56 (Q): H 7.747 7.747 8.152 -0.405 RESID 57 (L): N 122.660 122.660 118.571 4.089 RESID 57 (L): HA 4.012 4.012 4.293 -0.281 RESID 57 (L): CA 55.600 55.600 57.559 -1.959 RESID 57 (L): CB 38.600 38.600 41.127 -2.527 RESID 57 (L): H 8.505 8.505 8.255 0.250 RESID 58 (L): N 119.982 119.982 120.213 -0.231 RESID 58 (L): HA 4.066 4.066 3.975 0.091 RESID 58 (L): CA 55.131 55.131 58.710 -3.579 RESID 58 (L): CB 36.900 36.900 41.025 -4.125 RESID 58 (L): H 8.618 8.618 8.467 0.151 RESID 59 (D): N 123.260 123.260 118.382 4.878 RESID 59 (D): HA 4.412 4.412 4.363 0.049 RESID 59 (D): CA 54.498 54.498 57.430 -2.932 RESID 59 (D): CB 37.126 37.126 40.841 -3.715 RESID 59 (D): H 8.604 8.604 7.722 0.882 RESID 60 (T): N 117.307 117.307 115.054 2.253 RESID 60 (T): HA 3.882 3.882 3.899 -0.017 RESID 60 (T): CA 63.400 63.400 66.539 -3.139 RESID 60 (T): CB 66.060 66.060 68.150 -2.090 RESID 60 (T): H 8.014 8.014 7.500 0.514 RESID 61 (T): N 119.500 119.500 117.535 1.965 RESID 61 (T): HA 3.328 3.328 3.732 -0.404 RESID 61 (T): CA 63.940 63.940 66.602 -2.662 RESID 61 (T): CB 65.600 65.600 68.539 -2.939 RESID 61 (T): H 7.956 7.956 8.065 -0.109 RESID 62 (D): N 119.750 119.750 119.751 -0.001 RESID 62 (D): HA 4.336 4.336 4.651 -0.315 RESID 62 (D): CA 54.325 54.325 57.242 -2.917 RESID 62 (D): CB 38.011 38.011 40.917 -2.906 RESID 62 (D): H 7.577 7.577 7.711 -0.134 RESID 63 (I): N 115.130 115.130 118.851 -3.721 RESID 63 (I): HA 4.015 4.015 3.828 0.187 RESID 63 (I): CA 59.300 59.300 63.255 -3.955 RESID 63 (I): CB 36.075 36.075 38.059 -1.984 RESID 63 (I): H 7.023 7.023 7.168 -0.145 RESID 64 (Q): N 117.979 117.979 116.917 1.062 RESID 64 (Q): HA 4.162 4.162 4.315 -0.153 RESID 64 (Q): CA 53.299 53.299 55.985 -2.686 RESID 64 (Q): CB 27.000 27.000 30.234 -3.234 RESID 64 (Q): H 7.708 7.708 7.450 0.258 RESID 65 (G): N 106.950 106.950 108.795 -1.845 RESID 65 (G): CA 42.752 42.752 44.748 -1.996 RESID 65 (G): H 8.165 8.165 8.126 0.039 RESID 66 (E): N 121.310 121.310 125.477 -4.167 RESID 66 (E): HA 4.584 4.584 4.310 0.274 RESID 66 (E): CA 55.940 55.940 57.396 -1.456 RESID 66 (E): CB 27.300 27.300 27.799 -0.499 RESID 66 (E): H 8.368 8.368 8.855 -0.487 RESID 67 (E): N 118.263 118.263 120.528 -2.265 RESID 67 (E): HA 3.960 3.960 4.352 -0.392 RESID 67 (E): CA 57.000 57.000 57.914 -0.914 RESID 67 (E): CB 26.000 26.000 31.465 -5.465 RESID 67 (E): H 8.664 8.664 8.653 0.011 RESID 68 (F): N 120.630 120.630 121.868 -1.238 RESID 68 (F): HA 3.929 3.929 4.227 -0.298 RESID 68 (F): CA 57.200 57.200 61.837 -4.637 RESID 68 (F): CB 37.957 37.957 39.349 -1.392 RESID 68 (F): H 7.674 7.674 8.156 -0.482 RESID 69 (A): N 118.987 118.987 121.431 -2.444 RESID 69 (A): HA 3.923 3.923 4.157 -0.234 RESID 69 (A): CA 52.616 52.616 55.294 -2.678 RESID 69 (A): CB 16.200 16.200 18.479 -2.279 RESID 69 (A): H 7.972 7.972 7.746 0.226 RESID 70 (K): N 116.851 116.851 118.658 -1.807 RESID 70 (K): HA 3.502 3.502 4.003 -0.501 RESID 70 (K): CA 58.134 58.134 59.636 -1.502 RESID 70 (K): CB 30.300 30.300 32.117 -1.817 RESID 70 (K): H 8.780 8.780 8.079 0.701 RESID 71 (V): N 118.430 118.430 120.534 -2.104 RESID 71 (V): HA 3.498 3.498 3.975 -0.477 RESID 71 (V): CA 63.748 63.748 65.254 -1.506 RESID 71 (V): CB 29.000 29.000 31.382 -2.382 RESID 71 (V): H 7.189 7.189 7.961 -0.772 RESID 72 (I): N 118.600 118.600 120.735 -2.135 RESID 72 (I): HA 3.496 3.496 3.670 -0.174 RESID 72 (I): CA 62.221 62.221 65.638 -3.417 RESID 72 (I): CB 35.200 35.200 37.864 -2.664 RESID 72 (I): H 6.938 6.938 7.620 -0.682 RESID 73 (V): N 117.817 117.817 119.393 -1.576 RESID 73 (V): HA 3.420 3.420 3.754 -0.334 RESID 73 (V): CA 65.000 65.000 66.463 -1.463 RESID 73 (V): CB 28.790 28.790 30.831 -2.041 RESID 73 (V): H 8.194 8.194 8.086 0.108 RESID 74 (Q): N 117.151 117.151 119.670 -2.519 RESID 74 (Q): HA 3.632 3.632 3.875 -0.243 RESID 74 (Q): CA 55.932 55.932 59.271 -3.339 RESID 74 (Q): CB 25.700 25.700 28.246 -2.546 RESID 74 (Q): H 7.972 7.972 8.557 -0.585 RESID 75 (K): N 117.073 117.073 120.890 -3.817 RESID 75 (K): HA 4.051 4.051 4.093 -0.042 RESID 75 (K): CA 54.643 54.643 59.166 -4.523 RESID 75 (K): CB 27.400 27.400 32.016 -4.616 RESID 75 (K): H 8.182 8.182 7.908 0.274 RESID 76 (L): N 124.643 124.643 120.490 4.153 RESID 76 (L): HA 4.134 4.134 4.291 -0.157 RESID 76 (L): CA 56.565 56.565 58.669 -2.104 RESID 76 (L): CB 39.300 39.300 41.903 -2.603 RESID 76 (L): H 8.424 8.424 7.928 0.496 RESID 77 (K): N 120.290 120.290 119.882 0.408 RESID 77 (K): HA 3.224 3.224 3.892 -0.668 RESID 77 (K): CA 57.324 57.324 59.454 -2.130 RESID 77 (K): CB 29.300 29.300 32.054 -2.754 RESID 77 (K): H 7.679 7.679 7.591 0.088 RESID 78 (D): N 122.467 122.467 118.526 3.941 RESID 78 (D): HA 4.268 4.268 4.430 -0.162 RESID 78 (D): CA 54.300 54.300 56.461 -2.161 RESID 78 (D): CB 37.850 37.850 40.396 -2.546 RESID 78 (D): H 9.051 9.051 8.474 0.577 RESID 79 (N): N 116.669 116.669 116.212 0.457 RESID 79 (N): HA 4.548 4.548 4.602 -0.054 RESID 79 (N): CA 51.844 51.844 53.430 -1.586 RESID 79 (N): CB 36.500 36.500 39.274 -2.774 RESID 79 (N): H 7.687 7.687 7.969 -0.282 RESID 80 (K): N 116.647 116.647 117.675 -1.028 RESID 80 (K): HA 3.816 3.816 4.032 -0.216 RESID 80 (K): CA 54.310 54.310 57.117 -2.807 RESID 80 (K): CB 26.500 26.500 29.484 -2.984 RESID 80 (K): H 8.227 8.227 7.770 0.457 RESID 81 (Q): N 118.000 118.000 117.071 0.929 RESID 81 (Q): HA 4.571 4.571 4.102 0.469 RESID 81 (Q): CA 53.759 53.759 57.333 -3.574 RESID 81 (Q): CB 22.400 22.400 29.218 -6.818 RESID 81 (Q): H 7.468 7.468 7.940 -0.472 RESID 82 (M): N 124.337 124.337 114.104 10.233 RESID 82 (M): HA 4.458 4.458 4.318 0.140 RESID 82 (M): CA 54.240 54.240 56.099 -1.859 RESID 82 (M): CB 28.327 28.327 30.423 -2.096 RESID 82 (M): H 8.463 8.463 8.560 -0.097 RESID 83 (G): N 109.140 109.140 106.905 2.235 RESID 83 (G): CA 43.860 43.860 46.453 -2.593 RESID 83 (G): H 8.769 8.769 8.839 -0.070 RESID 84 (L): N 117.998 117.998 120.889 -2.891 RESID 84 (L): HA 4.378 4.378 4.610 -0.232 RESID 84 (L): CA 50.888 50.888 52.968 -2.080 RESID 84 (L): CB 39.460 39.460 40.997 -1.537 RESID 84 (L): H 6.854 6.854 7.495 -0.641 RESID 85 (Q): N 116.860 116.860 119.468 -2.608 RESID 85 (Q): HA 3.812 3.812 4.266 -0.454 RESID 85 (Q): CA 52.690 52.690 59.156 -6.466 RESID 85 (Q): CB 25.307 25.307 27.340 -2.033 RESID 85 (Q): H 7.053 7.053 8.178 -1.125 RESID 86 (P): HA 4.695 4.695 4.471 0.224 RESID 86 (P): CA 59.056 59.056 62.301 -3.245 RESID 86 (P): CB 31.900 31.900 29.327 2.573 RESID 87 (Y): N 122.803 122.803 124.062 -1.259 RESID 87 (Y): HA 4.000 4.000 4.237 -0.237 RESID 87 (Y): CA 55.057 55.057 57.723 -2.666 RESID 87 (Y): CB 35.253 35.253 37.622 -2.369 RESID 87 (Y): H 8.741 8.741 8.201 0.540 RESID 88 (P): HA 4.429 4.429 4.479 -0.050 RESID 88 (P): CA 59.760 59.760 61.413 -1.653 RESID 88 (P): CB 28.680 28.680 33.059 -4.380 RESID 89 (E): N 122.867 122.867 119.570 3.297 RESID 89 (E): HA 4.165 4.165 4.263 -0.098 RESID 89 (E): CA 53.698 53.698 56.949 -3.251 RESID 89 (E): CB 26.800 26.800 28.152 -1.352 RESID 89 (E): H 8.537 8.537 8.657 -0.120 RESID 90 (I): N 121.378 121.378 118.780 2.598 RESID 90 (I): HA 4.155 4.155 4.511 -0.356 RESID 90 (I): CA 57.739 57.739 60.485 -2.746 RESID 90 (I): CB 36.157 36.157 38.423 -2.266 RESID 90 (I): H 7.876 7.876 7.776 0.100 RESID 91 (L): N 125.900 125.900 119.099 6.801 RESID 91 (L): HA 4.377 4.377 4.715 -0.338 RESID 91 (L): CA 52.140 52.140 54.015 -1.875 RESID 91 (L): CB 39.900 39.900 41.083 -1.183 RESID 91 (L): H 8.166 8.166 7.960 0.206 RESID 92 (V): N 122.646 122.646 119.765 2.881 RESID 92 (V): HA 4.072 4.072 3.752 0.320 RESID 92 (V): CA 59.524 59.524 63.679 -4.155 RESID 92 (V): CB 30.131 30.131 30.257 -0.126 RESID 92 (V): H 8.139 8.139 7.874 0.265 RESID 93 (V): N 124.768 124.768 116.984 7.784 RESID 93 (V): HA 4.105 4.105 4.498 -0.393 RESID 93 (V): CA 59.400 59.400 60.335 -0.935 RESID 93 (V): CB 30.156 30.156 34.126 -3.970 RESID 93 (V): H 8.195 8.195 7.524 0.671 RESID 94 (S): N 120.332 120.332 119.715 0.617 RESID 94 (S): HA 4.406 4.406 4.459 -0.053 RESID 94 (S): CA 55.422 55.422 59.072 -3.650 RESID 94 (S): CB 61.182 61.182 63.605 -2.423 RESID 94 (S): H 8.366 8.366 8.634 -0.268 RESID 95 (R): N 123.446 123.446 121.176 2.270 RESID 95 (R): HA 4.362 4.362 4.418 -0.056 RESID 95 (R): CA 53.172 53.172 55.944 -2.772 RESID 95 (R): CB 28.420 28.420 30.662 -2.242 RESID 95 (R): H 8.344 8.344 7.826 0.518 RESID 96 (S): N 118.880 118.880 119.423 -0.543 RESID 96 (S): HA 4.365 4.365 4.467 -0.102 RESID 96 (S): CA 53.113 53.113 57.593 -4.479 RESID 96 (S): CB 60.720 60.720 63.954 -3.234 RESID 96 (S): H 8.337 8.337 8.427 -0.090 RESID 97 (P): HA 4.417 4.417 4.500 -0.083 RESID 97 (P): CA 60.867 60.867 63.128 -2.261 RESID 97 (P): CB 29.480 29.480 32.366 -2.886 RESID 98 (S): N 115.531 115.531 119.565 -4.034 RESID 98 (S): HA 4.366 4.366 4.557 -0.191 RESID 98 (S): CA 55.740 55.740 58.049 -2.309 RESID 98 (S): CB 60.900 60.900 63.493 -2.593 RESID 98 (S): H 8.221 8.221 8.439 -0.218 RESID 99 (L): N 124.050 124.050 122.434 1.616 RESID 99 (L): HA 4.285 4.285 4.069 0.216 RESID 99 (L): CA 52.818 52.818 55.353 -2.535 RESID 99 (L): CB 39.687 39.687 41.215 -1.528 RESID 99 (L): H 8.134 8.134 8.163 -0.029 RESID 100 (N): N 119.267 119.267 117.241 2.026 RESID 100 (N): HA 4.622 4.622 4.851 -0.229 RESID 100 (N): CA 50.635 50.635 52.318 -1.683 RESID 100 (N): CB 35.900 35.900 39.614 -3.714 RESID 100 (N): H 8.309 8.309 8.030 0.279 RESID 101 (L): N 122.380 122.380 121.210 1.170 RESID 101 (L): HA 4.270 4.270 4.563 -0.293 RESID 101 (L): CA 52.860 52.860 54.893 -2.033 RESID 101 (L): CB 39.600 39.600 44.402 -4.802 RESID 101 (L): H 8.075 8.075 8.190 -0.115 RESID 102 (L): N 121.792 121.792 121.782 0.010 RESID 102 (L): HA 4.270 4.270 4.042 0.228 RESID 102 (L): CA 53.125 53.125 56.270 -3.145 RESID 102 (L): CB 39.370 39.370 41.435 -2.065 RESID 102 (L): H 8.050 8.050 8.330 -0.280 RESID 103 (Q): N 120.220 120.220 116.244 3.976 RESID 103 (Q): HA 4.260 4.260 3.833 0.427 RESID 103 (Q): CA 53.160 53.160 57.196 -4.036 RESID 103 (Q): CB 26.700 26.700 27.405 -0.705 RESID 103 (Q): H 8.116 8.116 8.561 -0.445 RESID 104 (N): N 119.950 119.950 117.824 2.126 RESID 104 (N): HA 4.661 4.661 4.929 -0.268 RESID 104 (N): CA 50.700 50.700 52.788 -2.087 RESID 104 (N): CB 36.200 36.200 40.416 -4.216 RESID 104 (N): H 8.325 8.325 7.832 0.493 RESID 105 (K): N 122.220 122.220 122.625 -0.405 RESID 105 (K): HA 4.346 4.346 4.256 0.090 RESID 105 (K): CA 53.600 53.600 57.511 -3.911 RESID 105 (K): CB 30.400 30.400 32.964 -2.564 RESID 105 (K): H 8.214 8.214 8.747 -0.533 N HA C CA CB H RESID 3 (A): -16.976 -0.060 ----- -2.301 -2.905 3.510 RESID 4 (Q): 3.051 -0.239 ----- -1.842 -1.127 1.578 RESID 5 (Q): -1.553 -0.183 ----- -2.210 -2.523 0.294 RESID 6 (W): 1.200 -0.231 ----- -2.094 -3.247 -0.130 RESID 7 (I): -0.062 -0.187 ----- -2.658 -3.289 0.645 RESID 8 (Q): -0.931 -0.082 ----- -2.443 -3.647 -0.562 RESID 9 (S): 0.468 -0.324 ----- -1.154 -2.465 0.274 RESID 10 (K): -0.766 -0.079 ----- -4.080 -4.012 -0.671 RESID 11 (R): 2.059 -0.190 ----- -1.828 -0.260 -0.767 RESID 12 (E): -3.488 -0.163 ----- -3.433 -2.755 0.050 RESID 13 (D): -1.094 0.058 ----- -3.003 -3.291 -0.155 RESID 14 (I): -0.425 -0.268 ----- -1.461 -3.330 0.177 RESID 15 (V): 1.343 -0.260 ----- -1.483 -2.045 -0.455 RESID 16 (N): -2.759 -0.101 ----- -1.996 -2.376 -0.288 RESID 17 (Q): -2.784 0.128 ----- -2.202 -0.826 -0.035 RESID 18 (M): 5.301 -0.415 ----- -1.117 -6.281 0.824 RESID 19 (T): 10.877 -0.501 ----- -0.758 -3.488 0.992 RESID 20 (E): 0.889 -0.220 ----- -2.715 -2.773 0.166 RESID 21 (A): -1.273 0.079 ----- -2.582 -2.865 0.457 RESID 22 (C): 1.331 -0.696 ----- -2.501 -3.409 0.316 RESID 23 (L): 3.570 0.028 ----- -1.667 -3.668 -0.070 RESID 24 (N): 0.636 -0.016 ----- -2.788 -3.646 -0.000 RESID 25 (Q): -0.284 0.055 ----- -2.503 -1.819 0.400 RESID 26 (S): 1.649 -0.203 ----- -0.245 -3.089 0.759 RESID 27 (L): -0.416 -0.089 ----- -2.120 -3.180 0.012 RESID 28 (D): -1.326 0.126 ----- -2.830 -3.132 -0.642 RESID 29 (A): 0.997 0.051 ----- -2.922 -2.293 0.346 RESID 30 (L): -0.709 -0.080 ----- -2.313 -2.054 0.028 RESID 31 (L): 1.207 0.016 ----- -1.741 -1.181 0.127 RESID 32 (S): 0.677 0.024 ----- -2.079 -2.800 0.229 RESID 33 (R): -1.946 0.010 ----- -3.183 -2.435 -0.775 RESID 34 (D): -0.837 0.149 ----- -2.374 -3.626 0.197 RESID 35 (L): -3.808 -0.196 ----- -1.685 -1.532 0.104 RESID 36 (I): -4.744 0.509 ----- -5.095 -1.237 -0.320 RESID 37 (M): -1.141 -0.106 ----- -3.320 -1.998 0.599 RESID 38 (K): 1.213 -0.045 ----- -2.289 -2.964 0.199 RESID 39 (E): -2.125 0.033 ----- -2.873 -2.341 0.646 RESID 40 (D): 0.293 0.262 ----- -2.840 -2.106 -1.586 RESID 41 (Y): 1.475 -0.185 ----- -2.711 -2.998 -0.235 RESID 42 (E): 1.803 -0.053 ----- -2.671 -3.658 0.409 RESID 43 (L): 1.850 -0.089 ----- -1.974 -2.305 -0.339 RESID 44 (V): 0.525 -0.455 ----- -0.651 -2.621 -0.216 RESID 45 (S): -1.463 -0.661 ----- 0.458 -2.371 0.222 RESID 46 (T): -8.162 0.115 ----- -4.540 -1.811 -0.074 RESID 47 (K): 1.310 0.060 ----- -4.226 -5.107 -0.664 RESID 48 (P): ----- -0.010 ----- -1.169 -2.051 ----- RESID 49 (T): -4.348 0.273 ----- -4.749 -1.415 -0.595 RESID 50 (R): 1.212 -0.161 ----- -2.621 -2.279 0.072 RESID 51 (T): -2.880 -0.246 ----- -3.218 -2.189 -0.180 RESID 52 (S): -2.524 -0.058 ----- -2.193 -2.417 -0.365 RESID 53 (K): 1.693 -0.093 ----- -1.390 -0.052 0.411 RESID 54 (V): -0.470 -0.277 ----- -2.101 -1.892 0.485 RESID 55 (R): -0.372 -0.373 ----- -1.459 -2.769 0.874 RESID 56 (Q): -1.955 -0.165 ----- -3.131 -3.462 -0.405 RESID 57 (L): 4.089 -0.281 ----- -1.959 -2.527 0.250 RESID 58 (L): -0.231 0.091 ----- -3.579 -4.125 0.151 RESID 59 (D): 4.878 0.049 ----- -2.932 -3.715 0.882 RESID 60 (T): 2.253 -0.017 ----- -3.139 -2.090 0.514 RESID 61 (T): 1.965 -0.404 ----- -2.662 -2.939 -0.109 RESID 62 (D): -0.001 -0.315 ----- -2.917 -2.906 -0.134 RESID 63 (I): -3.721 0.187 ----- -3.955 -1.984 -0.145 RESID 64 (Q): 1.062 -0.153 ----- -2.686 -3.234 0.258 RESID 65 (G): -1.845 ----- ----- -1.996 ----- 0.039 RESID 66 (E): -4.167 0.274 ----- -1.456 -0.499 -0.487 RESID 67 (E): -2.265 -0.392 ----- -0.914 -5.465 0.011 RESID 68 (F): -1.238 -0.298 ----- -4.637 -1.392 -0.482 RESID 69 (A): -2.444 -0.234 ----- -2.678 -2.279 0.226 RESID 70 (K): -1.807 -0.501 ----- -1.502 -1.817 0.701 RESID 71 (V): -2.104 -0.477 ----- -1.506 -2.382 -0.772 RESID 72 (I): -2.135 -0.174 ----- -3.417 -2.664 -0.682 RESID 73 (V): -1.576 -0.334 ----- -1.463 -2.041 0.108 RESID 74 (Q): -2.519 -0.243 ----- -3.339 -2.546 -0.585 RESID 75 (K): -3.817 -0.042 ----- -4.523 -4.616 0.274 RESID 76 (L): 4.153 -0.157 ----- -2.104 -2.603 0.496 RESID 77 (K): 0.408 -0.668 ----- -2.130 -2.754 0.088 RESID 78 (D): 3.941 -0.162 ----- -2.161 -2.546 0.577 RESID 79 (N): 0.457 -0.054 ----- -1.586 -2.774 -0.282 RESID 80 (K): -1.028 -0.216 ----- -2.807 -2.984 0.457 RESID 81 (Q): 0.929 0.469 ----- -3.574 -6.818 -0.472 RESID 82 (M): 10.233 0.140 ----- -1.859 -2.096 -0.097 RESID 83 (G): 2.235 ----- ----- -2.593 ----- -0.070 RESID 84 (L): -2.891 -0.232 ----- -2.080 -1.537 -0.641 RESID 85 (Q): -2.608 -0.454 ----- -6.466 -2.033 -1.125 RESID 86 (P): ----- 0.224 ----- -3.245 2.573 ----- RESID 87 (Y): -1.259 -0.237 ----- -2.666 -2.369 0.540 RESID 88 (P): ----- -0.050 ----- -1.653 -4.380 ----- RESID 89 (E): 3.297 -0.098 ----- -3.251 -1.352 -0.120 RESID 90 (I): 2.598 -0.356 ----- -2.746 -2.266 0.100 RESID 91 (L): 6.801 -0.338 ----- -1.875 -1.183 0.206 RESID 92 (V): 2.881 0.320 ----- -4.155 -0.126 0.265 RESID 93 (V): 7.784 -0.393 ----- -0.935 -3.970 0.671 RESID 94 (S): 0.617 -0.053 ----- -3.650 -2.423 -0.268 RESID 95 (R): 2.270 -0.056 ----- -2.772 -2.242 0.518 RESID 96 (S): -0.543 -0.102 ----- -4.479 -3.234 -0.090 RESID 97 (P): ----- -0.083 ----- -2.261 -2.886 ----- RESID 98 (S): -4.034 -0.191 ----- -2.309 -2.593 -0.218 RESID 99 (L): 1.616 0.216 ----- -2.535 -1.528 -0.029 RESID 100 (N): 2.026 -0.229 ----- -1.683 -3.714 0.279 RESID 101 (L): 1.170 -0.293 ----- -2.033 -4.802 -0.115 RESID 102 (L): 0.010 0.228 ----- -3.145 -2.065 -0.280 RESID 103 (Q): 3.976 0.427 ----- -4.036 -0.705 -0.445 RESID 104 (N): 2.126 -0.268 ----- -2.087 -4.216 0.493 RESID 105 (K): -0.405 0.090 ----- -3.911 -2.564 -0.533 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 100 Average Difference: -0.055 +/- 3.422 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 106 Average Difference: 0.101 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.741 ppm Count: 104 Average Difference: 2.515 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 2.901 ppm Count: 102 Average Difference: 2.614 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 100 Average Difference: -0.050 +/- 0.607 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 120.726 0.238 RESID 2 (I): HA 3.809 3.809 4.390 -0.581 RESID 2 (I): CA 61.675 61.675 61.749 -0.074 RESID 2 (I): CB 36.000 36.000 40.339 -4.339 RESID 2 (I): H 7.918 7.918 7.995 -0.077 RESID 3 (A): N 106.040 106.040 122.446 -16.406 RESID 3 (A): HA 4.049 4.049 3.994 0.055 RESID 3 (A): CA 53.240 53.240 55.596 -2.356 RESID 3 (A): CB 15.400 15.400 18.374 -2.974 RESID 3 (A): H 11.630 11.630 8.390 3.240 RESID 4 (Q): N 120.990 120.990 116.205 4.785 RESID 4 (Q): HA 3.737 3.737 4.099 -0.362 RESID 4 (Q): CA 57.403 57.403 58.453 -1.050 RESID 4 (Q): CB 26.800 26.800 28.207 -1.407 RESID 4 (Q): H 9.827 9.827 8.504 1.323 RESID 5 (Q): N 118.100 118.100 119.420 -1.320 RESID 5 (Q): HA 3.990 3.990 4.300 -0.310 RESID 5 (Q): CA 56.438 56.438 57.814 -1.376 RESID 5 (Q): CB 26.000 26.000 29.427 -3.427 RESID 5 (Q): H 8.519 8.519 7.689 0.830 RESID 6 (W): N 123.530 123.530 124.432 -0.902 RESID 6 (W): HA 4.077 4.077 4.371 -0.294 RESID 6 (W): CA 59.920 59.920 62.109 -2.189 RESID 6 (W): CB 26.200 26.200 29.759 -3.559 RESID 6 (W): H 8.240 8.240 8.612 -0.372 RESID 7 (I): N 119.344 119.344 117.834 1.510 RESID 7 (I): HA 3.287 3.287 3.853 -0.566 RESID 7 (I): CA 62.515 62.515 63.472 -0.957 RESID 7 (I): CB 34.890 34.890 38.071 -3.181 RESID 7 (I): H 8.621 8.621 8.268 0.353 RESID 8 (Q): N 115.903 115.903 117.416 -1.513 RESID 8 (Q): HA 3.880 3.880 4.483 -0.603 RESID 8 (Q): CA 56.300 56.300 56.714 -0.414 RESID 8 (Q): CB 25.000 25.000 29.810 -4.810 RESID 8 (Q): H 7.933 7.933 7.726 0.207 RESID 9 (S): N 114.549 114.549 115.837 -1.288 RESID 9 (S): HA 4.184 4.184 4.537 -0.353 RESID 9 (S): CA 58.192 58.192 58.773 -0.581 RESID 9 (S): CB 60.685 60.685 63.580 -2.895 RESID 9 (S): H 7.968 7.968 7.830 0.138 RESID 10 (K): N 120.004 120.004 120.915 -0.911 RESID 10 (K): HA 4.541 4.541 4.415 0.126 RESID 10 (K): CA 51.710 51.710 55.587 -3.877 RESID 10 (K): CB 28.700 28.700 32.648 -3.948 RESID 10 (K): H 7.264 7.264 8.194 -0.930 RESID 11 (R): N 122.460 122.460 119.409 3.051 RESID 11 (R): HA 3.556 3.556 3.901 -0.345 RESID 11 (R): CA 58.833 58.833 59.134 -0.301 RESID 11 (R): CB 29.200 29.200 29.000 0.200 RESID 11 (R): H 6.859 6.859 8.648 -1.789 RESID 12 (E): N 115.146 115.146 117.263 -2.117 RESID 12 (E): HA 3.876 3.876 4.253 -0.377 RESID 12 (E): CA 56.171 56.171 57.831 -1.660 RESID 12 (E): CB 25.900 25.900 29.275 -3.375 RESID 12 (E): H 8.422 8.422 8.210 0.212 RESID 13 (D): N 119.470 119.470 122.347 -2.877 RESID 13 (D): HA 4.409 4.409 4.280 0.129 RESID 13 (D): CA 54.461 54.461 56.935 -2.474 RESID 13 (D): CB 37.500 37.500 40.134 -2.634 RESID 13 (D): H 7.447 7.447 7.963 -0.516 RESID 14 (I): N 120.650 120.650 119.315 1.335 RESID 14 (I): HA 3.358 3.358 3.670 -0.312 RESID 14 (I): CA 63.971 63.971 65.318 -1.347 RESID 14 (I): CB 34.700 34.700 38.012 -3.312 RESID 14 (I): H 8.255 8.255 8.433 -0.178 RESID 15 (V): N 119.480 119.480 118.818 0.662 RESID 15 (V): HA 3.416 3.416 3.676 -0.260 RESID 15 (V): CA 64.250 64.250 65.523 -1.273 RESID 15 (V): CB 28.700 28.700 30.804 -2.104 RESID 15 (V): H 8.057 8.057 7.593 0.464 RESID 16 (N): N 113.947 113.947 116.133 -2.186 RESID 16 (N): HA 4.511 4.511 4.574 -0.063 RESID 16 (N): CA 53.280 53.280 55.032 -1.752 RESID 16 (N): CB 36.680 36.680 38.968 -2.288 RESID 16 (N): H 7.703 7.703 7.874 -0.171 RESID 17 (Q): N 115.168 115.168 117.319 -2.151 RESID 17 (Q): HA 4.298 4.298 4.440 -0.142 RESID 17 (Q): CA 54.940 54.940 56.116 -1.176 RESID 17 (Q): CB 28.700 28.700 30.747 -2.047 RESID 17 (Q): H 8.166 8.166 7.614 0.552 RESID 18 (M): N 122.494 122.494 118.563 3.931 RESID 18 (M): HA 4.097 4.097 4.321 -0.224 RESID 18 (M): CA 55.343 55.343 56.324 -0.981 RESID 18 (M): CB 28.200 28.200 34.293 -6.093 RESID 18 (M): H 8.969 8.969 8.263 0.706 RESID 19 (T): N 119.810 119.810 107.849 11.961 RESID 19 (T): HA 4.207 4.207 4.591 -0.384 RESID 19 (T): CA 59.018 59.018 59.369 -0.351 RESID 19 (T): CB 68.300 68.300 71.702 -3.402 RESID 19 (T): H 9.085 9.085 7.851 1.234 RESID 20 (E): N 121.400 121.400 120.442 0.958 RESID 20 (E): HA 3.764 3.764 3.983 -0.219 RESID 20 (E): CA 57.632 57.632 60.231 -2.599 RESID 20 (E): CB 26.600 26.600 29.340 -2.740 RESID 20 (E): H 9.134 9.134 8.943 0.191 RESID 21 (A): N 120.170 120.170 121.534 -1.364 RESID 21 (A): HA 4.168 4.168 4.098 0.070 RESID 21 (A): CA 52.530 52.530 55.207 -2.677 RESID 21 (A): CB 15.200 15.200 18.084 -2.884 RESID 21 (A): H 8.298 8.298 7.708 0.590 RESID 22 (C): N 119.368 119.368 117.012 2.356 RESID 22 (C): HA 3.712 3.712 4.092 -0.380 RESID 22 (C): CA 59.660 59.660 63.636 -3.976 RESID 22 (C): CB 24.270 24.270 27.650 -3.380 RESID 22 (C): H 7.996 7.996 7.653 0.343 RESID 23 (L): N 124.988 124.988 121.633 3.355 RESID 23 (L): HA 3.961 3.961 3.899 0.062 RESID 23 (L): CA 56.180 56.180 58.245 -2.065 RESID 23 (L): CB 38.220 38.220 41.729 -3.509 RESID 23 (L): H 8.576 8.576 8.654 -0.078 RESID 24 (N): N 119.040 119.040 117.256 1.784 RESID 24 (N): HA 4.333 4.333 4.313 0.020 RESID 24 (N): CA 54.010 54.010 56.635 -2.625 RESID 24 (N): CB 35.200 35.200 38.492 -3.292 RESID 24 (N): H 8.548 8.548 8.578 -0.030 RESID 25 (Q): N 118.654 118.654 119.014 -0.360 RESID 25 (Q): HA 4.125 4.125 4.073 0.052 RESID 25 (Q): CA 56.216 56.216 59.206 -2.990 RESID 25 (Q): CB 26.300 26.300 28.562 -2.262 RESID 25 (Q): H 8.465 8.465 8.165 0.300 RESID 26 (S): N 118.657 118.657 117.322 1.335 RESID 26 (S): HA 3.896 3.896 4.072 -0.176 RESID 26 (S): CA 61.310 61.310 62.180 -0.870 RESID 26 (S): CB 59.973 59.973 63.096 -3.123 RESID 26 (S): H 8.619 8.619 8.099 0.520 RESID 27 (L): N 121.907 121.907 122.630 -0.723 RESID 27 (L): HA 3.835 3.835 3.916 -0.081 RESID 27 (L): CA 55.876 55.876 58.051 -2.175 RESID 27 (L): CB 38.766 38.766 41.803 -3.037 RESID 27 (L): H 8.336 8.336 8.398 -0.062 RESID 28 (D): N 117.799 117.799 119.081 -1.282 RESID 28 (D): HA 4.463 4.463 4.356 0.107 RESID 28 (D): CA 54.917 54.917 57.729 -2.812 RESID 28 (D): CB 37.800 37.800 40.919 -3.119 RESID 28 (D): H 8.075 8.075 8.623 -0.548 RESID 29 (A): N 123.542 123.542 122.411 1.131 RESID 29 (A): HA 4.128 4.128 4.108 0.020 RESID 29 (A): CA 52.174 52.174 55.048 -2.874 RESID 29 (A): CB 16.100 16.100 18.432 -2.332 RESID 29 (A): H 7.981 7.981 7.541 0.440 RESID 30 (L): N 118.843 118.843 119.702 -0.859 RESID 30 (L): HA 3.789 3.789 3.979 -0.190 RESID 30 (L): CA 55.500 55.500 57.847 -2.347 RESID 30 (L): CB 39.500 39.500 41.724 -2.224 RESID 30 (L): H 8.436 8.436 8.527 -0.091 RESID 31 (L): N 122.068 122.068 120.950 1.118 RESID 31 (L): HA 4.157 4.157 4.119 0.038 RESID 31 (L): CA 55.650 55.650 57.509 -1.859 RESID 31 (L): CB 39.600 39.600 40.728 -1.128 RESID 31 (L): H 8.515 8.515 8.398 0.117 RESID 32 (S): N 116.160 116.160 115.616 0.544 RESID 32 (S): HA 4.192 4.192 4.174 0.018 RESID 32 (S): CA 58.900 58.900 61.019 -2.119 RESID 32 (S): CB 60.318 60.318 63.084 -2.766 RESID 32 (S): H 8.322 8.322 8.215 0.107 RESID 33 (R): N 118.340 118.340 119.526 -1.186 RESID 33 (R): HA 4.381 4.381 4.355 0.026 RESID 33 (R): CA 52.723 52.723 56.213 -3.490 RESID 33 (R): CB 28.300 28.300 30.690 -2.390 RESID 33 (R): H 7.185 7.185 7.789 -0.604 RESID 34 (D): N 117.363 117.363 117.669 -0.306 RESID 34 (D): HA 4.446 4.446 4.368 0.078 RESID 34 (D): CA 52.790 52.790 55.291 -2.501 RESID 34 (D): CB 36.200 36.200 40.236 -4.036 RESID 34 (D): H 8.141 8.141 7.893 0.248 RESID 35 (L): N 114.606 114.606 118.239 -3.633 RESID 35 (L): HA 4.448 4.448 4.556 -0.108 RESID 35 (L): CA 52.600 52.600 54.564 -1.964 RESID 35 (L): CB 42.100 42.100 43.110 -1.010 RESID 35 (L): H 8.301 8.301 8.204 0.097 RESID 36 (I): N 114.340 114.340 118.958 -4.618 RESID 36 (I): HA 4.999 4.999 4.418 0.581 RESID 36 (I): CA 55.200 55.200 60.239 -5.039 RESID 36 (I): CB 39.800 39.800 41.134 -1.334 RESID 36 (I): H 7.074 7.074 7.281 -0.207 RESID 37 (M): N 126.036 126.036 126.548 -0.512 RESID 37 (M): HA 4.554 4.554 4.635 -0.081 RESID 37 (M): CA 52.032 52.032 55.588 -3.556 RESID 37 (M): CB 31.300 31.300 33.586 -2.286 RESID 37 (M): H 9.480 9.480 8.606 0.874 RESID 38 (K): N 125.180 125.180 123.411 1.769 RESID 38 (K): HA 3.865 3.865 3.964 -0.099 RESID 38 (K): CA 57.690 57.690 59.820 -2.130 RESID 38 (K): CB 29.444 29.444 31.980 -2.537 RESID 38 (K): H 9.067 9.067 8.926 0.141 RESID 39 (E): N 116.922 116.922 118.570 -1.648 RESID 39 (E): HA 4.089 4.089 4.061 0.028 RESID 39 (E): CA 57.470 57.470 60.053 -2.583 RESID 39 (E): CB 26.200 26.200 29.082 -2.882 RESID 39 (E): H 9.492 9.492 8.822 0.670 RESID 40 (D): N 118.959 118.959 118.978 -0.019 RESID 40 (D): HA 4.738 4.738 4.455 0.283 RESID 40 (D): CA 54.530 54.530 57.288 -2.758 RESID 40 (D): CB 38.300 38.300 40.498 -2.198 RESID 40 (D): H 6.992 6.992 8.479 -1.487 RESID 41 (Y): N 122.900 122.900 119.758 3.142 RESID 41 (Y): HA 3.904 3.904 4.153 -0.249 RESID 41 (Y): CA 59.190 59.190 61.834 -2.644 RESID 41 (Y): CB 35.800 35.800 38.770 -2.970 RESID 41 (Y): H 8.407 8.407 8.519 -0.112 RESID 42 (E): N 120.324 120.324 117.349 2.975 RESID 42 (E): HA 4.009 4.009 4.153 -0.144 RESID 42 (E): CA 56.514 56.514 58.632 -2.118 RESID 42 (E): CB 26.218 26.218 30.397 -4.179 RESID 42 (E): H 8.701 8.701 8.004 0.697 RESID 43 (L): N 121.288 121.288 120.172 1.116 RESID 43 (L): HA 4.005 4.005 4.120 -0.115 RESID 43 (L): CA 55.312 55.312 57.599 -2.287 RESID 43 (L): CB 39.650 39.650 41.941 -2.291 RESID 43 (L): H 7.728 7.728 8.349 -0.621 RESID 44 (V): N 116.373 116.373 115.452 0.921 RESID 44 (V): HA 3.386 3.386 3.865 -0.478 RESID 44 (V): CA 64.061 64.061 64.729 -0.668 RESID 44 (V): CB 29.283 29.283 31.736 -2.454 RESID 44 (V): H 7.728 7.728 8.233 -0.505 RESID 45 (S): N 110.623 110.623 111.143 -0.520 RESID 45 (S): HA 3.828 3.828 4.549 -0.721 RESID 45 (S): CA 59.060 59.060 58.945 0.115 RESID 45 (S): CB 60.756 60.756 64.138 -3.381 RESID 45 (S): H 7.988 7.988 7.908 0.080 RESID 46 (T): N 107.485 107.485 115.788 -8.303 RESID 46 (T): HA 4.304 4.304 4.150 0.154 RESID 46 (T): CA 59.241 59.241 64.061 -4.820 RESID 46 (T): CB 67.300 67.300 69.183 -1.883 RESID 46 (T): H 7.545 7.545 7.832 -0.287 RESID 47 (K): N 123.730 123.730 122.273 1.457 RESID 47 (K): HA 4.459 4.459 4.340 0.119 RESID 47 (K): CA 50.750 50.750 54.910 -4.160 RESID 47 (K): CB 27.230 27.230 31.463 -4.233 RESID 47 (K): H 7.265 7.265 8.093 -0.828 RESID 48 (P): HA 4.418 4.418 4.408 0.010 RESID 48 (P): CA 62.560 62.560 63.898 -1.338 RESID 48 (P): CB 30.200 30.200 32.293 -2.093 RESID 49 (T): N 106.170 106.170 110.074 -3.904 RESID 49 (T): HA 4.823 4.823 4.524 0.299 RESID 49 (T): CA 55.500 55.500 60.127 -4.627 RESID 49 (T): CB 70.400 70.400 71.796 -1.396 RESID 49 (T): H 6.983 6.983 7.565 -0.582 RESID 50 (R): N 123.800 123.800 121.547 2.253 RESID 50 (R): HA 3.781 3.781 3.952 -0.171 RESID 50 (R): CA 58.230 58.230 60.761 -2.531 RESID 50 (R): CB 27.200 27.200 29.581 -2.381 RESID 50 (R): H 9.018 9.018 8.887 0.131 RESID 51 (T): N 108.160 108.160 110.810 -2.650 RESID 51 (T): HA 3.821 3.821 4.062 -0.241 RESID 51 (T): CA 63.278 63.278 66.332 -3.054 RESID 51 (T): CB 65.820 65.820 67.930 -2.110 RESID 51 (T): H 8.145 8.145 8.237 -0.092 RESID 52 (S): N 115.791 115.791 117.217 -1.426 RESID 52 (S): HA 4.189 4.189 4.191 -0.002 RESID 52 (S): CA 58.989 58.989 60.821 -1.832 RESID 52 (S): CB 60.450 60.450 62.761 -2.311 RESID 52 (S): H 7.543 7.543 7.638 -0.095 RESID 53 (K): N 124.912 124.912 122.243 2.669 RESID 53 (K): HA 4.034 4.034 4.119 -0.085 RESID 53 (K): CA 58.178 58.178 59.461 -1.283 RESID 53 (K): CB 32.280 32.280 32.390 -0.110 RESID 53 (K): H 8.357 8.357 7.971 0.386 RESID 54 (V): N 118.360 118.360 118.199 0.161 RESID 54 (V): HA 3.395 3.395 3.676 -0.281 RESID 54 (V): CA 64.391 64.391 65.963 -1.572 RESID 54 (V): CB 29.200 29.200 30.974 -1.774 RESID 54 (V): H 8.484 8.484 7.568 0.916 RESID 55 (R): N 118.620 118.620 119.942 -1.322 RESID 55 (R): HA 3.590 3.590 3.938 -0.348 RESID 55 (R): CA 58.171 58.171 59.249 -1.078 RESID 55 (R): CB 27.000 27.000 29.436 -2.436 RESID 55 (R): H 8.536 8.536 7.616 0.920 RESID 56 (Q): N 117.242 117.242 119.471 -2.229 RESID 56 (Q): HA 4.000 4.000 4.108 -0.108 RESID 56 (Q): CA 55.366 55.366 58.967 -3.601 RESID 56 (Q): CB 25.180 25.180 28.369 -3.189 RESID 56 (Q): H 7.747 7.747 7.689 0.058 RESID 57 (L): N 122.660 122.660 121.943 0.717 RESID 57 (L): HA 4.012 4.012 4.203 -0.191 RESID 57 (L): CA 55.600 55.600 58.238 -2.638 RESID 57 (L): CB 38.600 38.600 41.955 -3.355 RESID 57 (L): H 8.505 8.505 7.707 0.798 RESID 58 (L): N 119.982 119.982 119.843 0.139 RESID 58 (L): HA 4.066 4.066 3.887 0.179 RESID 58 (L): CA 55.131 55.131 58.367 -3.236 RESID 58 (L): CB 36.900 36.900 41.647 -4.747 RESID 58 (L): H 8.618 8.618 8.588 0.031 RESID 59 (D): N 123.260 123.260 118.876 4.384 RESID 59 (D): HA 4.412 4.412 4.377 0.035 RESID 59 (D): CA 54.498 54.498 57.675 -3.177 RESID 59 (D): CB 37.126 37.126 40.616 -3.490 RESID 59 (D): H 8.604 8.604 8.164 0.440 RESID 60 (T): N 117.307 117.307 115.926 1.381 RESID 60 (T): HA 3.882 3.882 4.024 -0.142 RESID 60 (T): CA 63.400 63.400 66.563 -3.163 RESID 60 (T): CB 66.060 66.060 68.421 -2.361 RESID 60 (T): H 8.014 8.014 7.896 0.118 RESID 61 (T): N 119.500 119.500 117.521 1.979 RESID 61 (T): HA 3.328 3.328 4.182 -0.854 RESID 61 (T): CA 63.940 63.940 67.890 -3.950 RESID 61 (T): CB 65.600 65.600 68.810 -3.210 RESID 61 (T): H 7.956 7.956 8.558 -0.602 RESID 62 (D): N 119.750 119.750 119.212 0.538 RESID 62 (D): HA 4.336 4.336 4.813 -0.477 RESID 62 (D): CA 54.325 54.325 56.596 -2.271 RESID 62 (D): CB 38.011 38.011 41.014 -3.003 RESID 62 (D): H 7.577 7.577 7.880 -0.303 RESID 63 (I): N 115.130 115.130 119.598 -4.468 RESID 63 (I): HA 4.015 4.015 3.863 0.152 RESID 63 (I): CA 59.300 59.300 63.305 -4.005 RESID 63 (I): CB 36.075 36.075 38.210 -2.135 RESID 63 (I): H 7.023 7.023 7.393 -0.370 RESID 64 (Q): N 117.979 117.979 117.404 0.575 RESID 64 (Q): HA 4.162 4.162 4.177 -0.015 RESID 64 (Q): CA 53.299 53.299 56.658 -3.360 RESID 64 (Q): CB 27.000 27.000 29.584 -2.584 RESID 64 (Q): H 7.708 7.708 8.071 -0.363 RESID 65 (G): N 106.950 106.950 107.753 -0.803 RESID 65 (G): CA 42.752 42.752 44.482 -1.730 RESID 65 (G): H 8.165 8.165 8.048 0.117 RESID 66 (E): N 121.310 121.310 123.463 -2.153 RESID 66 (E): HA 4.584 4.584 4.262 0.322 RESID 66 (E): CA 55.940 55.940 57.179 -1.239 RESID 66 (E): CB 27.300 27.300 28.568 -1.268 RESID 66 (E): H 8.368 8.368 8.835 -0.467 RESID 67 (E): N 118.263 118.263 118.272 -0.009 RESID 67 (E): HA 3.960 3.960 4.381 -0.421 RESID 67 (E): CA 57.000 57.000 57.529 -0.529 RESID 67 (E): CB 26.000 26.000 31.058 -5.058 RESID 67 (E): H 8.664 8.664 8.193 0.471 RESID 68 (F): N 120.630 120.630 121.930 -1.300 RESID 68 (F): HA 3.929 3.929 4.308 -0.379 RESID 68 (F): CA 57.200 57.200 61.650 -4.450 RESID 68 (F): CB 37.957 37.957 39.358 -1.401 RESID 68 (F): H 7.674 7.674 8.038 -0.364 RESID 69 (A): N 118.987 118.987 121.258 -2.271 RESID 69 (A): HA 3.923 3.923 4.107 -0.184 RESID 69 (A): CA 52.616 52.616 55.231 -2.615 RESID 69 (A): CB 16.200 16.200 18.375 -2.175 RESID 69 (A): H 7.972 7.972 7.834 0.138 RESID 70 (K): N 116.851 116.851 118.978 -2.127 RESID 70 (K): HA 3.502 3.502 4.008 -0.506 RESID 70 (K): CA 58.134 58.134 59.370 -1.236 RESID 70 (K): CB 30.300 30.300 32.282 -1.982 RESID 70 (K): H 8.780 8.780 7.911 0.869 RESID 71 (V): N 118.430 118.430 119.604 -1.174 RESID 71 (V): HA 3.498 3.498 3.665 -0.167 RESID 71 (V): CA 63.748 63.748 65.834 -2.086 RESID 71 (V): CB 29.000 29.000 31.422 -2.422 RESID 71 (V): H 7.189 7.189 8.017 -0.828 RESID 72 (I): N 118.600 118.600 120.312 -1.712 RESID 72 (I): HA 3.496 3.496 3.650 -0.154 RESID 72 (I): CA 62.221 62.221 65.516 -3.295 RESID 72 (I): CB 35.200 35.200 37.821 -2.620 RESID 72 (I): H 6.938 6.938 7.426 -0.488 RESID 73 (V): N 117.817 117.817 119.323 -1.506 RESID 73 (V): HA 3.420 3.420 3.737 -0.317 RESID 73 (V): CA 65.000 65.000 66.395 -1.395 RESID 73 (V): CB 28.790 28.790 30.560 -1.770 RESID 73 (V): H 8.194 8.194 7.493 0.701 RESID 74 (Q): N 117.151 117.151 119.398 -2.247 RESID 74 (Q): HA 3.632 3.632 3.855 -0.223 RESID 74 (Q): CA 55.932 55.932 59.531 -3.599 RESID 74 (Q): CB 25.700 25.700 28.294 -2.594 RESID 74 (Q): H 7.972 7.972 8.522 -0.550 RESID 75 (K): N 117.073 117.073 120.860 -3.787 RESID 75 (K): HA 4.051 4.051 4.097 -0.046 RESID 75 (K): CA 54.643 54.643 58.409 -3.766 RESID 75 (K): CB 27.400 27.400 31.879 -4.479 RESID 75 (K): H 8.182 8.182 8.010 0.172 RESID 76 (L): N 124.643 124.643 120.513 4.130 RESID 76 (L): HA 4.134 4.134 4.293 -0.159 RESID 76 (L): CA 56.565 56.565 58.809 -2.244 RESID 76 (L): CB 39.300 39.300 41.991 -2.691 RESID 76 (L): H 8.424 8.424 8.335 0.089 RESID 77 (K): N 120.290 120.290 120.004 0.286 RESID 77 (K): HA 3.224 3.224 3.882 -0.658 RESID 77 (K): CA 57.324 57.324 59.225 -1.901 RESID 77 (K): CB 29.300 29.300 31.968 -2.668 RESID 77 (K): H 7.679 7.679 7.845 -0.166 RESID 78 (D): N 122.467 122.467 120.288 2.179 RESID 78 (D): HA 4.268 4.268 4.406 -0.138 RESID 78 (D): CA 54.300 54.300 56.801 -2.501 RESID 78 (D): CB 37.850 37.850 40.415 -2.565 RESID 78 (D): H 9.051 9.051 8.271 0.780 RESID 79 (N): N 116.669 116.669 116.449 0.220 RESID 79 (N): HA 4.548 4.548 4.614 -0.066 RESID 79 (N): CA 51.844 51.844 53.526 -1.682 RESID 79 (N): CB 36.500 36.500 39.189 -2.689 RESID 79 (N): H 7.687 7.687 7.936 -0.249 RESID 80 (K): N 116.647 116.647 117.602 -0.955 RESID 80 (K): HA 3.816 3.816 3.977 -0.161 RESID 80 (K): CA 54.310 54.310 57.138 -2.828 RESID 80 (K): CB 26.500 26.500 29.576 -3.076 RESID 80 (K): H 8.227 8.227 7.600 0.627 RESID 81 (Q): N 118.000 118.000 119.477 -1.477 RESID 81 (Q): HA 4.571 4.571 4.439 0.132 RESID 81 (Q): CA 53.759 53.759 55.400 -1.641 RESID 81 (Q): CB 22.400 22.400 28.725 -6.325 RESID 81 (Q): H 7.468 7.468 8.000 -0.532 RESID 82 (M): N 124.337 124.337 123.728 0.609 RESID 82 (M): HA 4.458 4.458 4.333 0.125 RESID 82 (M): CA 54.240 54.240 56.364 -2.124 RESID 82 (M): CB 28.327 28.327 31.387 -3.059 RESID 82 (M): H 8.463 8.463 8.642 -0.179 RESID 83 (G): N 109.140 109.140 107.326 1.814 RESID 83 (G): CA 43.860 43.860 46.249 -2.389 RESID 83 (G): H 8.769 8.769 8.436 0.333 RESID 84 (L): N 117.998 117.998 117.949 0.049 RESID 84 (L): HA 4.378 4.378 4.597 -0.219 RESID 84 (L): CA 50.888 50.888 52.537 -1.649 RESID 84 (L): CB 39.460 39.460 40.279 -0.819 RESID 84 (L): H 6.854 6.854 7.409 -0.555 RESID 85 (Q): N 116.860 116.860 119.073 -2.213 RESID 85 (Q): HA 3.812 3.812 4.117 -0.305 RESID 85 (Q): CA 52.690 52.690 59.219 -6.529 RESID 85 (Q): CB 25.307 25.307 27.398 -2.091 RESID 85 (Q): H 7.053 7.053 7.555 -0.502 RESID 86 (P): HA 4.695 4.695 4.475 0.220 RESID 86 (P): CA 59.056 59.056 62.285 -3.229 RESID 86 (P): CB 31.900 31.900 29.403 2.497 RESID 87 (Y): N 122.803 122.803 123.896 -1.093 RESID 87 (Y): HA 4.000 4.000 4.136 -0.136 RESID 87 (Y): CA 55.057 55.057 57.468 -2.411 RESID 87 (Y): CB 35.253 35.253 37.477 -2.224 RESID 87 (Y): H 8.741 8.741 8.148 0.593 RESID 88 (P): HA 4.429 4.429 4.534 -0.105 RESID 88 (P): CA 59.760 59.760 61.412 -1.652 RESID 88 (P): CB 28.680 28.680 32.785 -4.105 RESID 89 (E): N 122.867 122.867 119.857 3.010 RESID 89 (E): HA 4.165 4.165 4.402 -0.237 RESID 89 (E): CA 53.698 53.698 56.117 -2.419 RESID 89 (E): CB 26.800 26.800 27.448 -0.648 RESID 89 (E): H 8.537 8.537 8.707 -0.170 RESID 90 (I): N 121.378 121.378 116.581 4.797 RESID 90 (I): HA 4.155 4.155 4.412 -0.257 RESID 90 (I): CA 57.739 57.739 60.214 -2.475 RESID 90 (I): CB 36.157 36.157 38.170 -2.013 RESID 90 (I): H 7.876 7.876 7.588 0.288 RESID 91 (L): N 125.900 125.900 123.232 2.668 RESID 91 (L): HA 4.377 4.377 4.299 0.078 RESID 91 (L): CA 52.140 52.140 54.486 -2.345 RESID 91 (L): CB 39.900 39.900 39.986 -0.086 RESID 91 (L): H 8.166 8.166 7.720 0.446 RESID 92 (V): N 122.646 122.646 121.045 1.601 RESID 92 (V): HA 4.072 4.072 3.814 0.258 RESID 92 (V): CA 59.524 59.524 63.313 -3.789 RESID 92 (V): CB 30.131 30.131 30.677 -0.546 RESID 92 (V): H 8.139 8.139 7.961 0.178 RESID 93 (V): N 124.768 124.768 115.805 8.963 RESID 93 (V): HA 4.105 4.105 4.420 -0.315 RESID 93 (V): CA 59.400 59.400 60.341 -0.941 RESID 93 (V): CB 30.156 30.156 32.884 -2.728 RESID 93 (V): H 8.195 8.195 7.493 0.702 RESID 94 (S): N 120.332 120.332 119.406 0.926 RESID 94 (S): HA 4.406 4.406 4.307 0.099 RESID 94 (S): CA 55.422 55.422 59.953 -4.531 RESID 94 (S): CB 61.182 61.182 63.635 -2.453 RESID 94 (S): H 8.366 8.366 8.480 -0.114 RESID 95 (R): N 123.446 123.446 120.769 2.677 RESID 95 (R): HA 4.362 4.362 4.453 -0.091 RESID 95 (R): CA 53.172 53.172 56.016 -2.844 RESID 95 (R): CB 28.420 28.420 31.037 -2.617 RESID 95 (R): H 8.344 8.344 7.622 0.722 RESID 96 (S): N 118.880 118.880 119.663 -0.783 RESID 96 (S): HA 4.365 4.365 4.581 -0.216 RESID 96 (S): CA 53.113 53.113 57.004 -3.891 RESID 96 (S): CB 60.720 60.720 64.007 -3.287 RESID 96 (S): H 8.337 8.337 8.461 -0.124 RESID 97 (P): HA 4.417 4.417 4.578 -0.161 RESID 97 (P): CA 60.867 60.867 63.008 -2.140 RESID 97 (P): CB 29.480 29.480 32.490 -3.010 RESID 98 (S): N 115.531 115.531 118.447 -2.916 RESID 98 (S): HA 4.366 4.366 4.490 -0.124 RESID 98 (S): CA 55.740 55.740 58.336 -2.596 RESID 98 (S): CB 60.900 60.900 63.650 -2.750 RESID 98 (S): H 8.221 8.221 8.639 -0.418 RESID 99 (L): N 124.050 124.050 123.981 0.069 RESID 99 (L): HA 4.285 4.285 4.514 -0.229 RESID 99 (L): CA 52.818 52.818 55.548 -2.730 RESID 99 (L): CB 39.687 39.687 42.167 -2.480 RESID 99 (L): H 8.134 8.134 8.327 -0.193 RESID 100 (N): N 119.267 119.267 118.100 1.167 RESID 100 (N): HA 4.622 4.622 4.403 0.219 RESID 100 (N): CA 50.635 50.635 53.907 -3.272 RESID 100 (N): CB 35.900 35.900 38.140 -2.240 RESID 100 (N): H 8.309 8.309 8.157 0.152 RESID 101 (L): N 122.380 122.380 118.293 4.087 RESID 101 (L): HA 4.270 4.270 4.042 0.228 RESID 101 (L): CA 52.860 52.860 54.998 -2.138 RESID 101 (L): CB 39.600 39.600 41.119 -1.519 RESID 101 (L): H 8.075 8.075 8.349 -0.274 RESID 102 (L): N 121.792 121.792 119.538 2.254 RESID 102 (L): HA 4.270 4.270 4.161 0.109 RESID 102 (L): CA 53.125 53.125 56.868 -3.743 RESID 102 (L): CB 39.370 39.370 42.286 -2.917 RESID 102 (L): H 8.050 8.050 8.066 -0.016 RESID 103 (Q): N 120.220 120.220 114.032 6.188 RESID 103 (Q): HA 4.260 4.260 4.490 -0.230 RESID 103 (Q): CA 53.160 53.160 54.369 -1.209 RESID 103 (Q): CB 26.700 26.700 30.468 -3.768 RESID 103 (Q): H 8.116 8.116 7.670 0.446 RESID 104 (N): N 119.950 119.950 119.649 0.301 RESID 104 (N): HA 4.661 4.661 4.975 -0.314 RESID 104 (N): CA 50.700 50.700 52.878 -2.178 RESID 104 (N): CB 36.200 36.200 39.425 -3.225 RESID 104 (N): H 8.325 8.325 8.634 -0.309 RESID 105 (K): N 122.220 122.220 121.530 0.690 RESID 105 (K): HA 4.346 4.346 4.493 -0.147 RESID 105 (K): CA 53.600 53.600 56.113 -2.513 RESID 105 (K): CB 30.400 30.400 33.274 -2.874 RESID 105 (K): H 8.214 8.214 8.399 -0.185 N HA C CA CB H RESID 3 (A): -16.406 0.055 ----- -2.356 -2.974 3.240 RESID 4 (Q): 4.785 -0.362 ----- -1.050 -1.407 1.323 RESID 5 (Q): -1.320 -0.310 ----- -1.376 -3.427 0.830 RESID 6 (W): -0.902 -0.294 ----- -2.189 -3.559 -0.372 RESID 7 (I): 1.510 -0.566 ----- -0.957 -3.181 0.353 RESID 8 (Q): -1.513 -0.603 ----- -0.414 -4.810 0.207 RESID 9 (S): -1.288 -0.353 ----- -0.581 -2.895 0.138 RESID 10 (K): -0.911 0.126 ----- -3.877 -3.948 -0.930 RESID 11 (R): 3.051 -0.345 ----- -0.301 0.200 -1.789 RESID 12 (E): -2.117 -0.377 ----- -1.660 -3.375 0.212 RESID 13 (D): -2.877 0.129 ----- -2.474 -2.634 -0.516 RESID 14 (I): 1.335 -0.312 ----- -1.347 -3.312 -0.178 RESID 15 (V): 0.662 -0.260 ----- -1.273 -2.104 0.464 RESID 16 (N): -2.186 -0.063 ----- -1.752 -2.288 -0.171 RESID 17 (Q): -2.151 -0.142 ----- -1.176 -2.047 0.552 RESID 18 (M): 3.931 -0.224 ----- -0.981 -6.093 0.706 RESID 19 (T): 11.961 -0.384 ----- -0.351 -3.402 1.234 RESID 20 (E): 0.958 -0.219 ----- -2.599 -2.740 0.191 RESID 21 (A): -1.364 0.070 ----- -2.677 -2.884 0.590 RESID 22 (C): 2.356 -0.380 ----- -3.976 -3.380 0.343 RESID 23 (L): 3.355 0.062 ----- -2.065 -3.509 -0.078 RESID 24 (N): 1.784 0.020 ----- -2.625 -3.292 -0.030 RESID 25 (Q): -0.360 0.052 ----- -2.990 -2.262 0.300 RESID 26 (S): 1.335 -0.176 ----- -0.870 -3.123 0.520 RESID 27 (L): -0.723 -0.081 ----- -2.175 -3.037 -0.062 RESID 28 (D): -1.282 0.107 ----- -2.812 -3.119 -0.548 RESID 29 (A): 1.131 0.020 ----- -2.874 -2.332 0.440 RESID 30 (L): -0.859 -0.190 ----- -2.347 -2.224 -0.091 RESID 31 (L): 1.118 0.038 ----- -1.859 -1.128 0.117 RESID 32 (S): 0.544 0.018 ----- -2.119 -2.766 0.107 RESID 33 (R): -1.186 0.026 ----- -3.490 -2.390 -0.604 RESID 34 (D): -0.306 0.078 ----- -2.501 -4.036 0.248 RESID 35 (L): -3.633 -0.108 ----- -1.964 -1.010 0.097 RESID 36 (I): -4.618 0.581 ----- -5.039 -1.334 -0.207 RESID 37 (M): -0.512 -0.081 ----- -3.556 -2.286 0.874 RESID 38 (K): 1.769 -0.099 ----- -2.130 -2.537 0.141 RESID 39 (E): -1.648 0.028 ----- -2.583 -2.882 0.670 RESID 40 (D): -0.019 0.283 ----- -2.758 -2.198 -1.487 RESID 41 (Y): 3.142 -0.249 ----- -2.644 -2.970 -0.112 RESID 42 (E): 2.975 -0.144 ----- -2.118 -4.179 0.697 RESID 43 (L): 1.116 -0.115 ----- -2.287 -2.291 -0.621 RESID 44 (V): 0.921 -0.478 ----- -0.668 -2.454 -0.505 RESID 45 (S): -0.520 -0.721 ----- 0.115 -3.381 0.080 RESID 46 (T): -8.303 0.154 ----- -4.820 -1.883 -0.287 RESID 47 (K): 1.457 0.119 ----- -4.160 -4.233 -0.828 RESID 48 (P): ----- 0.010 ----- -1.338 -2.093 ----- RESID 49 (T): -3.904 0.299 ----- -4.627 -1.396 -0.582 RESID 50 (R): 2.253 -0.171 ----- -2.531 -2.381 0.131 RESID 51 (T): -2.650 -0.241 ----- -3.054 -2.110 -0.092 RESID 52 (S): -1.426 -0.002 ----- -1.832 -2.311 -0.095 RESID 53 (K): 2.669 -0.085 ----- -1.283 -0.110 0.386 RESID 54 (V): 0.161 -0.281 ----- -1.572 -1.774 0.916 RESID 55 (R): -1.322 -0.348 ----- -1.078 -2.436 0.920 RESID 56 (Q): -2.229 -0.108 ----- -3.601 -3.189 0.058 RESID 57 (L): 0.717 -0.191 ----- -2.638 -3.355 0.798 RESID 58 (L): 0.139 0.179 ----- -3.236 -4.747 0.031 RESID 59 (D): 4.384 0.035 ----- -3.177 -3.490 0.440 RESID 60 (T): 1.381 -0.142 ----- -3.163 -2.361 0.118 RESID 61 (T): 1.979 -0.854 ----- -3.950 -3.210 -0.602 RESID 62 (D): 0.538 -0.477 ----- -2.271 -3.003 -0.303 RESID 63 (I): -4.468 0.152 ----- -4.005 -2.135 -0.370 RESID 64 (Q): 0.575 -0.015 ----- -3.360 -2.584 -0.363 RESID 65 (G): -0.803 ----- ----- -1.730 ----- 0.117 RESID 66 (E): -2.153 0.322 ----- -1.239 -1.268 -0.467 RESID 67 (E): -0.009 -0.421 ----- -0.529 -5.058 0.471 RESID 68 (F): -1.300 -0.379 ----- -4.450 -1.401 -0.364 RESID 69 (A): -2.271 -0.184 ----- -2.615 -2.175 0.138 RESID 70 (K): -2.127 -0.506 ----- -1.236 -1.982 0.869 RESID 71 (V): -1.174 -0.167 ----- -2.086 -2.422 -0.828 RESID 72 (I): -1.712 -0.154 ----- -3.295 -2.620 -0.488 RESID 73 (V): -1.506 -0.317 ----- -1.395 -1.770 0.701 RESID 74 (Q): -2.247 -0.223 ----- -3.599 -2.594 -0.550 RESID 75 (K): -3.787 -0.046 ----- -3.766 -4.479 0.172 RESID 76 (L): 4.130 -0.159 ----- -2.244 -2.691 0.089 RESID 77 (K): 0.286 -0.658 ----- -1.901 -2.668 -0.166 RESID 78 (D): 2.179 -0.138 ----- -2.501 -2.565 0.780 RESID 79 (N): 0.220 -0.066 ----- -1.682 -2.689 -0.249 RESID 80 (K): -0.955 -0.161 ----- -2.828 -3.076 0.627 RESID 81 (Q): -1.477 0.132 ----- -1.641 -6.325 -0.532 RESID 82 (M): 0.609 0.125 ----- -2.124 -3.059 -0.179 RESID 83 (G): 1.814 ----- ----- -2.389 ----- 0.333 RESID 84 (L): 0.049 -0.219 ----- -1.649 -0.819 -0.555 RESID 85 (Q): -2.213 -0.305 ----- -6.529 -2.091 -0.502 RESID 86 (P): ----- 0.220 ----- -3.229 2.497 ----- RESID 87 (Y): -1.093 -0.136 ----- -2.411 -2.224 0.593 RESID 88 (P): ----- -0.105 ----- -1.652 -4.105 ----- RESID 89 (E): 3.010 -0.237 ----- -2.419 -0.648 -0.170 RESID 90 (I): 4.797 -0.257 ----- -2.475 -2.013 0.288 RESID 91 (L): 2.668 0.078 ----- -2.345 -0.086 0.446 RESID 92 (V): 1.601 0.258 ----- -3.789 -0.546 0.178 RESID 93 (V): 8.963 -0.315 ----- -0.941 -2.728 0.702 RESID 94 (S): 0.926 0.099 ----- -4.531 -2.453 -0.114 RESID 95 (R): 2.677 -0.091 ----- -2.844 -2.617 0.722 RESID 96 (S): -0.783 -0.216 ----- -3.891 -3.287 -0.124 RESID 97 (P): ----- -0.161 ----- -2.140 -3.010 ----- RESID 98 (S): -2.916 -0.124 ----- -2.596 -2.750 -0.418 RESID 99 (L): 0.069 -0.229 ----- -2.730 -2.480 -0.193 RESID 100 (N): 1.167 0.219 ----- -3.272 -2.240 0.152 RESID 101 (L): 4.087 0.228 ----- -2.138 -1.519 -0.274 RESID 102 (L): 2.254 0.109 ----- -3.743 -2.917 -0.016 RESID 103 (Q): 6.188 -0.230 ----- -1.209 -3.768 0.446 RESID 104 (N): 0.301 -0.314 ----- -2.178 -3.225 -0.309 RESID 105 (K): 0.690 -0.147 ----- -2.513 -2.874 -0.185 DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 100 Average Difference: -0.134 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 106 Average Difference: 0.114 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.655 ppm Count: 104 Average Difference: 2.384 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 2.900 ppm Count: 102 Average Difference: 2.636 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 100 Average Difference: -0.077 +/- 0.621 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 120.506 0.458 RESID 2 (I): HA 3.809 3.809 4.397 -0.588 RESID 2 (I): CA 61.675 61.675 62.320 -0.645 RESID 2 (I): CB 36.000 36.000 40.062 -4.062 RESID 2 (I): H 7.918 7.918 9.006 -1.088 RESID 3 (A): N 106.040 106.040 123.038 -16.998 RESID 3 (A): HA 4.049 4.049 4.079 -0.030 RESID 3 (A): CA 53.240 53.240 55.330 -2.090 RESID 3 (A): CB 15.400 15.400 17.655 -2.255 RESID 3 (A): H 11.630 11.630 8.332 3.298 RESID 4 (Q): N 120.990 120.990 116.330 4.660 RESID 4 (Q): HA 3.737 3.737 4.181 -0.444 RESID 4 (Q): CA 57.403 57.403 57.929 -0.526 RESID 4 (Q): CB 26.800 26.800 27.471 -0.671 RESID 4 (Q): H 9.827 9.827 8.700 1.127 RESID 5 (Q): N 118.100 118.100 119.666 -1.566 RESID 5 (Q): HA 3.990 3.990 4.299 -0.309 RESID 5 (Q): CA 56.438 56.438 57.612 -1.174 RESID 5 (Q): CB 26.000 26.000 29.635 -3.635 RESID 5 (Q): H 8.519 8.519 7.650 0.869 RESID 6 (W): N 123.530 123.530 124.446 -0.916 RESID 6 (W): HA 4.077 4.077 4.399 -0.322 RESID 6 (W): CA 59.920 59.920 62.311 -2.391 RESID 6 (W): CB 26.200 26.200 29.763 -3.563 RESID 6 (W): H 8.240 8.240 8.883 -0.643 RESID 7 (I): N 119.344 119.344 116.298 3.046 RESID 7 (I): HA 3.287 3.287 3.806 -0.519 RESID 7 (I): CA 62.515 62.515 63.108 -0.594 RESID 7 (I): CB 34.890 34.890 38.034 -3.144 RESID 7 (I): H 8.621 8.621 7.936 0.685 RESID 8 (Q): N 115.903 115.903 116.569 -0.666 RESID 8 (Q): HA 3.880 3.880 4.440 -0.560 RESID 8 (Q): CA 56.300 56.300 56.337 -0.037 RESID 8 (Q): CB 25.000 25.000 29.769 -4.769 RESID 8 (Q): H 7.933 7.933 7.545 0.388 RESID 9 (S): N 114.549 114.549 115.466 -0.917 RESID 9 (S): HA 4.184 4.184 4.521 -0.337 RESID 9 (S): CA 58.192 58.192 58.791 -0.599 RESID 9 (S): CB 60.685 60.685 64.009 -3.324 RESID 9 (S): H 7.968 7.968 7.928 0.040 RESID 10 (K): N 120.004 120.004 121.061 -1.057 RESID 10 (K): HA 4.541 4.541 4.403 0.138 RESID 10 (K): CA 51.710 51.710 55.459 -3.748 RESID 10 (K): CB 28.700 28.700 32.574 -3.874 RESID 10 (K): H 7.264 7.264 8.141 -0.877 RESID 11 (R): N 122.460 122.460 120.266 2.194 RESID 11 (R): HA 3.556 3.556 3.821 -0.266 RESID 11 (R): CA 58.833 58.833 59.811 -0.978 RESID 11 (R): CB 29.200 29.200 29.130 0.070 RESID 11 (R): H 6.859 6.859 8.406 -1.547 RESID 12 (E): N 115.146 115.146 118.202 -3.056 RESID 12 (E): HA 3.876 3.876 4.079 -0.203 RESID 12 (E): CA 56.171 56.171 58.815 -2.644 RESID 12 (E): CB 25.900 25.900 29.181 -3.281 RESID 12 (E): H 8.422 8.422 8.557 -0.135 RESID 13 (D): N 119.470 119.470 121.057 -1.587 RESID 13 (D): HA 4.409 4.409 4.342 0.067 RESID 13 (D): CA 54.461 54.461 57.065 -2.604 RESID 13 (D): CB 37.500 37.500 40.202 -2.702 RESID 13 (D): H 7.447 7.447 7.430 0.017 RESID 14 (I): N 120.650 120.650 120.524 0.126 RESID 14 (I): HA 3.358 3.358 3.645 -0.287 RESID 14 (I): CA 63.971 63.971 65.353 -1.382 RESID 14 (I): CB 34.700 34.700 37.962 -3.262 RESID 14 (I): H 8.255 8.255 8.419 -0.164 RESID 15 (V): N 119.480 119.480 119.194 0.286 RESID 15 (V): HA 3.416 3.416 3.702 -0.286 RESID 15 (V): CA 64.250 64.250 65.818 -1.568 RESID 15 (V): CB 28.700 28.700 30.980 -2.280 RESID 15 (V): H 8.057 8.057 8.088 -0.031 RESID 16 (N): N 113.947 113.947 116.019 -2.072 RESID 16 (N): HA 4.511 4.511 4.515 -0.004 RESID 16 (N): CA 53.280 53.280 55.265 -1.985 RESID 16 (N): CB 36.680 36.680 38.761 -2.081 RESID 16 (N): H 7.703 7.703 8.112 -0.409 RESID 17 (Q): N 115.168 115.168 117.238 -2.070 RESID 17 (Q): HA 4.298 4.298 4.452 -0.154 RESID 17 (Q): CA 54.940 54.940 56.220 -1.280 RESID 17 (Q): CB 28.700 28.700 30.761 -2.061 RESID 17 (Q): H 8.166 8.166 7.519 0.647 RESID 18 (M): N 122.494 122.494 121.615 0.879 RESID 18 (M): HA 4.097 4.097 4.477 -0.380 RESID 18 (M): CA 55.343 55.343 55.990 -0.647 RESID 18 (M): CB 28.200 28.200 32.134 -3.934 RESID 18 (M): H 8.969 8.969 8.432 0.537 RESID 19 (T): N 119.810 119.810 117.476 2.334 RESID 19 (T): HA 4.207 4.207 4.265 -0.058 RESID 19 (T): CA 59.018 59.018 61.677 -2.659 RESID 19 (T): CB 68.300 68.300 70.088 -1.788 RESID 19 (T): H 9.085 9.085 8.400 0.685 RESID 20 (E): N 121.400 121.400 121.287 0.113 RESID 20 (E): HA 3.764 3.764 3.939 -0.175 RESID 20 (E): CA 57.632 57.632 60.444 -2.812 RESID 20 (E): CB 26.600 26.600 29.277 -2.677 RESID 20 (E): H 9.134 9.134 8.976 0.158 RESID 21 (A): N 120.170 120.170 121.774 -1.604 RESID 21 (A): HA 4.168 4.168 4.117 0.051 RESID 21 (A): CA 52.530 52.530 55.060 -2.530 RESID 21 (A): CB 15.200 15.200 18.007 -2.807 RESID 21 (A): H 8.298 8.298 8.016 0.282 RESID 22 (C): N 119.368 119.368 117.770 1.598 RESID 22 (C): HA 3.712 3.712 4.120 -0.408 RESID 22 (C): CA 59.660 59.660 63.706 -4.045 RESID 22 (C): CB 24.270 24.270 27.687 -3.417 RESID 22 (C): H 7.996 7.996 7.650 0.346 RESID 23 (L): N 124.988 124.988 121.846 3.142 RESID 23 (L): HA 3.961 3.961 4.001 -0.040 RESID 23 (L): CA 56.180 56.180 58.136 -1.956 RESID 23 (L): CB 38.220 38.220 41.945 -3.725 RESID 23 (L): H 8.576 8.576 8.363 0.213 RESID 24 (N): N 119.040 119.040 117.255 1.785 RESID 24 (N): HA 4.333 4.333 4.296 0.037 RESID 24 (N): CA 54.010 54.010 56.607 -2.597 RESID 24 (N): CB 35.200 35.200 38.460 -3.260 RESID 24 (N): H 8.548 8.548 8.562 -0.014 RESID 25 (Q): N 118.654 118.654 119.329 -0.675 RESID 25 (Q): HA 4.125 4.125 4.039 0.086 RESID 25 (Q): CA 56.216 56.216 59.505 -3.289 RESID 25 (Q): CB 26.300 26.300 28.418 -2.118 RESID 25 (Q): H 8.465 8.465 8.425 0.040 RESID 26 (S): N 118.657 118.657 116.658 1.999 RESID 26 (S): HA 3.896 3.896 4.124 -0.228 RESID 26 (S): CA 61.310 61.310 61.761 -0.451 RESID 26 (S): CB 59.973 59.973 62.984 -3.011 RESID 26 (S): H 8.619 8.619 7.735 0.884 RESID 27 (L): N 121.907 121.907 122.003 -0.096 RESID 27 (L): HA 3.835 3.835 3.865 -0.030 RESID 27 (L): CA 55.876 55.876 58.004 -2.128 RESID 27 (L): CB 38.766 38.766 41.918 -3.152 RESID 27 (L): H 8.336 8.336 8.218 0.118 RESID 28 (D): N 117.799 117.799 119.456 -1.657 RESID 28 (D): HA 4.463 4.463 4.447 0.016 RESID 28 (D): CA 54.917 54.917 57.680 -2.763 RESID 28 (D): CB 37.800 37.800 40.927 -3.127 RESID 28 (D): H 8.075 8.075 8.618 -0.543 RESID 29 (A): N 123.542 123.542 122.393 1.149 RESID 29 (A): HA 4.128 4.128 4.114 0.014 RESID 29 (A): CA 52.174 52.174 55.066 -2.892 RESID 29 (A): CB 16.100 16.100 18.486 -2.386 RESID 29 (A): H 7.981 7.981 8.058 -0.077 RESID 30 (L): N 118.843 118.843 118.626 0.217 RESID 30 (L): HA 3.789 3.789 3.884 -0.095 RESID 30 (L): CA 55.500 55.500 57.491 -1.991 RESID 30 (L): CB 39.500 39.500 41.687 -2.187 RESID 30 (L): H 8.436 8.436 8.199 0.237 RESID 31 (L): N 122.068 122.068 121.368 0.700 RESID 31 (L): HA 4.157 4.157 4.237 -0.080 RESID 31 (L): CA 55.650 55.650 57.498 -1.847 RESID 31 (L): CB 39.600 39.600 42.087 -2.487 RESID 31 (L): H 8.515 8.515 8.253 0.262 RESID 32 (S): N 116.160 116.160 115.344 0.816 RESID 32 (S): HA 4.192 4.192 4.153 0.039 RESID 32 (S): CA 58.900 58.900 60.816 -1.915 RESID 32 (S): CB 60.318 60.318 63.299 -2.981 RESID 32 (S): H 8.322 8.322 8.502 -0.180 RESID 33 (R): N 118.340 118.340 119.472 -1.132 RESID 33 (R): HA 4.381 4.381 4.537 -0.156 RESID 33 (R): CA 52.723 52.723 55.473 -2.750 RESID 33 (R): CB 28.300 28.300 30.703 -2.403 RESID 33 (R): H 7.185 7.185 7.572 -0.387 RESID 34 (D): N 117.363 117.363 119.653 -2.290 RESID 34 (D): HA 4.446 4.446 4.284 0.162 RESID 34 (D): CA 52.790 52.790 55.303 -2.513 RESID 34 (D): CB 36.200 36.200 39.704 -3.504 RESID 34 (D): H 8.141 8.141 8.020 0.121 RESID 35 (L): N 114.606 114.606 117.529 -2.923 RESID 35 (L): HA 4.448 4.448 4.553 -0.105 RESID 35 (L): CA 52.600 52.600 54.534 -1.934 RESID 35 (L): CB 42.100 42.100 44.072 -1.972 RESID 35 (L): H 8.301 8.301 8.363 -0.062 RESID 36 (I): N 114.340 114.340 120.583 -6.243 RESID 36 (I): HA 4.999 4.999 4.501 0.498 RESID 36 (I): CA 55.200 55.200 59.750 -4.550 RESID 36 (I): CB 39.800 39.800 40.373 -0.573 RESID 36 (I): H 7.074 7.074 7.394 -0.320 RESID 37 (M): N 126.036 126.036 127.956 -1.920 RESID 37 (M): HA 4.554 4.554 4.495 0.059 RESID 37 (M): CA 52.032 52.032 55.111 -3.079 RESID 37 (M): CB 31.300 31.300 33.006 -1.706 RESID 37 (M): H 9.480 9.480 8.680 0.800 RESID 38 (K): N 125.180 125.180 124.600 0.580 RESID 38 (K): HA 3.865 3.865 3.863 0.002 RESID 38 (K): CA 57.690 57.690 60.093 -2.403 RESID 38 (K): CB 29.444 29.444 32.112 -2.668 RESID 38 (K): H 9.067 9.067 8.842 0.225 RESID 39 (E): N 116.922 116.922 117.519 -0.597 RESID 39 (E): HA 4.089 4.089 4.085 0.004 RESID 39 (E): CA 57.470 57.470 59.847 -2.377 RESID 39 (E): CB 26.200 26.200 29.407 -3.207 RESID 39 (E): H 9.492 9.492 8.744 0.748 RESID 40 (D): N 118.959 118.959 118.941 0.018 RESID 40 (D): HA 4.738 4.738 4.553 0.185 RESID 40 (D): CA 54.530 54.530 56.157 -1.627 RESID 40 (D): CB 38.300 38.300 41.156 -2.856 RESID 40 (D): H 6.992 6.992 7.778 -0.786 RESID 41 (Y): N 122.900 122.900 121.223 1.677 RESID 41 (Y): HA 3.904 3.904 4.059 -0.155 RESID 41 (Y): CA 59.190 59.190 62.368 -3.178 RESID 41 (Y): CB 35.800 35.800 38.805 -3.005 RESID 41 (Y): H 8.407 8.407 8.494 -0.087 RESID 42 (E): N 120.324 120.324 117.973 2.351 RESID 42 (E): HA 4.009 4.009 4.073 -0.064 RESID 42 (E): CA 56.514 56.514 59.101 -2.587 RESID 42 (E): CB 26.218 26.218 29.619 -3.401 RESID 42 (E): H 8.701 8.701 8.071 0.630 RESID 43 (L): N 121.288 121.288 119.584 1.704 RESID 43 (L): HA 4.005 4.005 4.092 -0.087 RESID 43 (L): CA 55.312 55.312 57.287 -1.975 RESID 43 (L): CB 39.650 39.650 41.807 -2.157 RESID 43 (L): H 7.728 7.728 7.386 0.342 RESID 44 (V): N 116.373 116.373 116.945 -0.572 RESID 44 (V): HA 3.386 3.386 3.853 -0.467 RESID 44 (V): CA 64.061 64.061 64.591 -0.530 RESID 44 (V): CB 29.283 29.283 31.939 -2.656 RESID 44 (V): H 7.728 7.728 7.751 -0.023 RESID 45 (S): N 110.623 110.623 113.512 -2.889 RESID 45 (S): HA 3.828 3.828 4.473 -0.645 RESID 45 (S): CA 59.060 59.060 59.818 -0.758 RESID 45 (S): CB 60.756 60.756 63.200 -2.444 RESID 45 (S): H 7.988 7.988 7.782 0.206 RESID 46 (T): N 107.485 107.485 116.243 -8.758 RESID 46 (T): HA 4.304 4.304 4.354 -0.050 RESID 46 (T): CA 59.241 59.241 61.593 -2.353 RESID 46 (T): CB 67.300 67.300 68.826 -1.526 RESID 46 (T): H 7.545 7.545 7.776 -0.231 RESID 47 (K): N 123.730 123.730 122.708 1.022 RESID 47 (K): HA 4.459 4.459 4.369 0.090 RESID 47 (K): CA 50.750 50.750 55.767 -5.018 RESID 47 (K): CB 27.230 27.230 32.266 -5.036 RESID 47 (K): H 7.265 7.265 7.655 -0.390 RESID 48 (P): HA 4.418 4.418 4.437 -0.019 RESID 48 (P): CA 62.560 62.560 63.877 -1.317 RESID 48 (P): CB 30.200 30.200 32.219 -2.019 RESID 49 (T): N 106.170 106.170 110.335 -4.165 RESID 49 (T): HA 4.823 4.823 4.537 0.286 RESID 49 (T): CA 55.500 55.500 60.286 -4.786 RESID 49 (T): CB 70.400 70.400 71.835 -1.435 RESID 49 (T): H 6.983 6.983 7.594 -0.611 RESID 50 (R): N 123.800 123.800 122.059 1.741 RESID 50 (R): HA 3.781 3.781 3.943 -0.163 RESID 50 (R): CA 58.230 58.230 60.632 -2.402 RESID 50 (R): CB 27.200 27.200 29.603 -2.403 RESID 50 (R): H 9.018 9.018 8.899 0.119 RESID 51 (T): N 108.160 108.160 110.258 -2.098 RESID 51 (T): HA 3.821 3.821 4.045 -0.224 RESID 51 (T): CA 63.278 63.278 66.200 -2.922 RESID 51 (T): CB 65.820 65.820 68.068 -2.248 RESID 51 (T): H 8.145 8.145 8.475 -0.330 RESID 52 (S): N 115.791 115.791 117.401 -1.610 RESID 52 (S): HA 4.189 4.189 4.474 -0.285 RESID 52 (S): CA 58.989 58.989 60.228 -1.239 RESID 52 (S): CB 60.450 60.450 63.461 -3.011 RESID 52 (S): H 7.543 7.543 7.568 -0.025 RESID 53 (K): N 124.912 124.912 124.201 0.711 RESID 53 (K): HA 4.034 4.034 4.111 -0.077 RESID 53 (K): CA 58.178 58.178 59.714 -1.536 RESID 53 (K): CB 32.280 32.280 32.372 -0.092 RESID 53 (K): H 8.357 8.357 7.821 0.536 RESID 54 (V): N 118.360 118.360 117.996 0.364 RESID 54 (V): HA 3.395 3.395 3.697 -0.302 RESID 54 (V): CA 64.391 64.391 66.465 -2.074 RESID 54 (V): CB 29.200 29.200 31.041 -1.841 RESID 54 (V): H 8.484 8.484 7.796 0.688 RESID 55 (R): N 118.620 118.620 119.297 -0.677 RESID 55 (R): HA 3.590 3.590 3.857 -0.267 RESID 55 (R): CA 58.171 58.171 60.037 -1.866 RESID 55 (R): CB 27.000 27.000 29.904 -2.904 RESID 55 (R): H 8.536 8.536 7.634 0.902 RESID 56 (Q): N 117.242 117.242 118.934 -1.692 RESID 56 (Q): HA 4.000 4.000 4.086 -0.086 RESID 56 (Q): CA 55.366 55.366 58.572 -3.206 RESID 56 (Q): CB 25.180 25.180 28.644 -3.464 RESID 56 (Q): H 7.747 7.747 7.964 -0.217 RESID 57 (L): N 122.660 122.660 121.593 1.067 RESID 57 (L): HA 4.012 4.012 4.113 -0.101 RESID 57 (L): CA 55.600 55.600 57.907 -2.307 RESID 57 (L): CB 38.600 38.600 41.882 -3.282 RESID 57 (L): H 8.505 8.505 8.071 0.434 RESID 58 (L): N 119.982 119.982 120.511 -0.529 RESID 58 (L): HA 4.066 4.066 3.875 0.191 RESID 58 (L): CA 55.131 55.131 58.598 -3.467 RESID 58 (L): CB 36.900 36.900 41.182 -4.282 RESID 58 (L): H 8.618 8.618 8.572 0.046 RESID 59 (D): N 123.260 123.260 118.188 5.072 RESID 59 (D): HA 4.412 4.412 4.316 0.096 RESID 59 (D): CA 54.498 54.498 57.515 -3.017 RESID 59 (D): CB 37.126 37.126 40.913 -3.787 RESID 59 (D): H 8.604 8.604 7.844 0.760 RESID 60 (T): N 117.307 117.307 115.217 2.090 RESID 60 (T): HA 3.882 3.882 3.901 -0.019 RESID 60 (T): CA 63.400 63.400 66.549 -3.150 RESID 60 (T): CB 66.060 66.060 68.311 -2.252 RESID 60 (T): H 8.014 8.014 7.550 0.464 RESID 61 (T): N 119.500 119.500 117.691 1.809 RESID 61 (T): HA 3.328 3.328 3.649 -0.321 RESID 61 (T): CA 63.940 63.940 67.339 -3.399 RESID 61 (T): CB 65.600 65.600 68.554 -2.954 RESID 61 (T): H 7.956 7.956 8.145 -0.189 RESID 62 (D): N 119.750 119.750 120.411 -0.661 RESID 62 (D): HA 4.336 4.336 4.524 -0.188 RESID 62 (D): CA 54.325 54.325 56.405 -2.080 RESID 62 (D): CB 38.011 38.011 40.867 -2.856 RESID 62 (D): H 7.577 7.577 7.805 -0.228 RESID 63 (I): N 115.130 115.130 119.044 -3.914 RESID 63 (I): HA 4.015 4.015 3.887 0.128 RESID 63 (I): CA 59.300 59.300 63.161 -3.861 RESID 63 (I): CB 36.075 36.075 38.164 -2.089 RESID 63 (I): H 7.023 7.023 7.273 -0.250 RESID 64 (Q): N 117.979 117.979 116.791 1.188 RESID 64 (Q): HA 4.162 4.162 4.231 -0.069 RESID 64 (Q): CA 53.299 53.299 56.903 -3.604 RESID 64 (Q): CB 27.000 27.000 30.317 -3.317 RESID 64 (Q): H 7.708 7.708 7.628 0.080 RESID 65 (G): N 106.950 106.950 108.718 -1.768 RESID 65 (G): CA 42.752 42.752 44.943 -2.191 RESID 65 (G): H 8.165 8.165 8.420 -0.255 RESID 66 (E): N 121.310 121.310 125.177 -3.867 RESID 66 (E): HA 4.584 4.584 4.444 0.140 RESID 66 (E): CA 55.940 55.940 56.372 -0.432 RESID 66 (E): CB 27.300 27.300 28.251 -0.951 RESID 66 (E): H 8.368 8.368 8.751 -0.383 RESID 67 (E): N 118.263 118.263 118.555 -0.292 RESID 67 (E): HA 3.960 3.960 4.433 -0.473 RESID 67 (E): CA 57.000 57.000 57.416 -0.416 RESID 67 (E): CB 26.000 26.000 30.949 -4.949 RESID 67 (E): H 8.664 8.664 7.937 0.727 RESID 68 (F): N 120.630 120.630 121.685 -1.055 RESID 68 (F): HA 3.929 3.929 4.479 -0.550 RESID 68 (F): CA 57.200 57.200 60.909 -3.709 RESID 68 (F): CB 37.957 37.957 39.788 -1.831 RESID 68 (F): H 7.674 7.674 8.022 -0.348 RESID 69 (A): N 118.987 118.987 121.795 -2.808 RESID 69 (A): HA 3.923 3.923 4.112 -0.189 RESID 69 (A): CA 52.616 52.616 55.478 -2.862 RESID 69 (A): CB 16.200 16.200 18.365 -2.165 RESID 69 (A): H 7.972 7.972 7.815 0.157 RESID 70 (K): N 116.851 116.851 118.264 -1.413 RESID 70 (K): HA 3.502 3.502 3.994 -0.492 RESID 70 (K): CA 58.134 58.134 59.399 -1.265 RESID 70 (K): CB 30.300 30.300 31.856 -1.556 RESID 70 (K): H 8.780 8.780 8.073 0.707 RESID 71 (V): N 118.430 118.430 119.782 -1.352 RESID 71 (V): HA 3.498 3.498 3.807 -0.309 RESID 71 (V): CA 63.748 63.748 64.849 -1.101 RESID 71 (V): CB 29.000 29.000 31.308 -2.308 RESID 71 (V): H 7.189 7.189 7.376 -0.187 RESID 72 (I): N 118.600 118.600 121.177 -2.577 RESID 72 (I): HA 3.496 3.496 3.746 -0.250 RESID 72 (I): CA 62.221 62.221 65.453 -3.232 RESID 72 (I): CB 35.200 35.200 37.871 -2.671 RESID 72 (I): H 6.938 6.938 7.465 -0.527 RESID 73 (V): N 117.817 117.817 119.205 -1.388 RESID 73 (V): HA 3.420 3.420 3.763 -0.343 RESID 73 (V): CA 65.000 65.000 66.100 -1.100 RESID 73 (V): CB 28.790 28.790 30.893 -2.103 RESID 73 (V): H 8.194 8.194 8.114 0.080 RESID 74 (Q): N 117.151 117.151 120.070 -2.919 RESID 74 (Q): HA 3.632 3.632 3.904 -0.272 RESID 74 (Q): CA 55.932 55.932 58.763 -2.831 RESID 74 (Q): CB 25.700 25.700 27.888 -2.188 RESID 74 (Q): H 7.972 7.972 8.442 -0.470 RESID 75 (K): N 117.073 117.073 120.850 -3.777 RESID 75 (K): HA 4.051 4.051 4.009 0.042 RESID 75 (K): CA 54.643 54.643 59.785 -5.143 RESID 75 (K): CB 27.400 27.400 32.160 -4.760 RESID 75 (K): H 8.182 8.182 8.162 0.020 RESID 76 (L): N 124.643 124.643 120.073 4.570 RESID 76 (L): HA 4.134 4.134 4.099 0.035 RESID 76 (L): CA 56.565 56.565 58.141 -1.576 RESID 76 (L): CB 39.300 39.300 42.066 -2.766 RESID 76 (L): H 8.424 8.424 7.749 0.675 RESID 77 (K): N 120.290 120.290 118.975 1.315 RESID 77 (K): HA 3.224 3.224 3.934 -0.710 RESID 77 (K): CA 57.324 57.324 59.430 -2.106 RESID 77 (K): CB 29.300 29.300 31.847 -2.547 RESID 77 (K): H 7.679 7.679 7.447 0.232 RESID 78 (D): N 122.467 122.467 120.413 2.054 RESID 78 (D): HA 4.268 4.268 4.443 -0.175 RESID 78 (D): CA 54.300 54.300 56.660 -2.360 RESID 78 (D): CB 37.850 37.850 40.833 -2.983 RESID 78 (D): H 9.051 9.051 8.469 0.582 RESID 79 (N): N 116.669 116.669 115.855 0.814 RESID 79 (N): HA 4.548 4.548 4.644 -0.096 RESID 79 (N): CA 51.844 51.844 53.496 -1.652 RESID 79 (N): CB 36.500 36.500 39.134 -2.634 RESID 79 (N): H 7.687 7.687 7.917 -0.230 RESID 80 (K): N 116.647 116.647 116.973 -0.326 RESID 80 (K): HA 3.816 3.816 3.960 -0.144 RESID 80 (K): CA 54.310 54.310 57.131 -2.821 RESID 80 (K): CB 26.500 26.500 29.264 -2.764 RESID 80 (K): H 8.227 8.227 7.799 0.428 RESID 81 (Q): N 118.000 118.000 118.759 -0.759 RESID 81 (Q): HA 4.571 4.571 4.405 0.166 RESID 81 (Q): CA 53.759 53.759 55.752 -1.993 RESID 81 (Q): CB 22.400 22.400 29.093 -6.693 RESID 81 (Q): H 7.468 7.468 8.195 -0.727 RESID 82 (M): N 124.337 124.337 123.996 0.341 RESID 82 (M): HA 4.458 4.458 4.539 -0.081 RESID 82 (M): CA 54.240 54.240 55.648 -1.408 RESID 82 (M): CB 28.327 28.327 31.740 -3.413 RESID 82 (M): H 8.463 8.463 8.909 -0.446 RESID 83 (G): N 109.140 109.140 107.364 1.776 RESID 83 (G): CA 43.860 43.860 46.253 -2.393 RESID 83 (G): H 8.769 8.769 8.715 0.054 RESID 84 (L): N 117.998 117.998 117.616 0.382 RESID 84 (L): HA 4.378 4.378 4.565 -0.187 RESID 84 (L): CA 50.888 50.888 52.271 -1.383 RESID 84 (L): CB 39.460 39.460 40.331 -0.871 RESID 84 (L): H 6.854 6.854 7.277 -0.423 RESID 85 (Q): N 116.860 116.860 119.467 -2.607 RESID 85 (Q): HA 3.812 3.812 4.164 -0.352 RESID 85 (Q): CA 52.690 52.690 59.577 -6.887 RESID 85 (Q): CB 25.307 25.307 27.567 -2.260 RESID 85 (Q): H 7.053 7.053 7.616 -0.563 RESID 86 (P): HA 4.695 4.695 4.539 0.156 RESID 86 (P): CA 59.056 59.056 62.404 -3.348 RESID 86 (P): CB 31.900 31.900 29.738 2.162 RESID 87 (Y): N 122.803 122.803 122.985 -0.182 RESID 87 (Y): HA 4.000 4.000 4.154 -0.154 RESID 87 (Y): CA 55.057 55.057 58.138 -3.081 RESID 87 (Y): CB 35.253 35.253 37.782 -2.529 RESID 87 (Y): H 8.741 8.741 8.066 0.675 RESID 88 (P): HA 4.429 4.429 4.405 0.024 RESID 88 (P): CA 59.760 59.760 61.486 -1.726 RESID 88 (P): CB 28.680 28.680 32.536 -3.856 RESID 89 (E): N 122.867 122.867 119.865 3.002 RESID 89 (E): HA 4.165 4.165 4.268 -0.103 RESID 89 (E): CA 53.698 53.698 56.607 -2.909 RESID 89 (E): CB 26.800 26.800 27.305 -0.505 RESID 89 (E): H 8.537 8.537 8.772 -0.235 RESID 90 (I): N 121.378 121.378 118.141 3.237 RESID 90 (I): HA 4.155 4.155 4.099 0.056 RESID 90 (I): CA 57.739 57.739 61.158 -3.419 RESID 90 (I): CB 36.157 36.157 36.392 -0.234 RESID 90 (I): H 7.876 7.876 7.843 0.033 RESID 91 (L): N 125.900 125.900 119.505 6.395 RESID 91 (L): HA 4.377 4.377 4.598 -0.221 RESID 91 (L): CA 52.140 52.140 53.883 -1.744 RESID 91 (L): CB 39.900 39.900 41.268 -1.368 RESID 91 (L): H 8.166 8.166 7.829 0.337 RESID 92 (V): N 122.646 122.646 121.227 1.419 RESID 92 (V): HA 4.072 4.072 3.815 0.257 RESID 92 (V): CA 59.524 59.524 63.164 -3.640 RESID 92 (V): CB 30.131 30.131 31.409 -1.278 RESID 92 (V): H 8.139 8.139 8.122 0.017 RESID 93 (V): N 124.768 124.768 114.590 10.178 RESID 93 (V): HA 4.105 4.105 4.324 -0.219 RESID 93 (V): CA 59.400 59.400 61.572 -2.172 RESID 93 (V): CB 30.156 30.156 31.858 -1.702 RESID 93 (V): H 8.195 8.195 7.830 0.365 RESID 94 (S): N 120.332 120.332 119.787 0.545 RESID 94 (S): HA 4.406 4.406 4.462 -0.056 RESID 94 (S): CA 55.422 55.422 59.272 -3.850 RESID 94 (S): CB 61.182 61.182 63.623 -2.441 RESID 94 (S): H 8.366 8.366 8.680 -0.314 RESID 95 (R): N 123.446 123.446 120.275 3.171 RESID 95 (R): HA 4.362 4.362 4.447 -0.085 RESID 95 (R): CA 53.172 53.172 55.572 -2.400 RESID 95 (R): CB 28.420 28.420 31.187 -2.767 RESID 95 (R): H 8.344 8.344 7.967 0.377 RESID 96 (S): N 118.880 118.880 117.638 1.242 RESID 96 (S): HA 4.365 4.365 4.564 -0.199 RESID 96 (S): CA 53.113 53.113 57.938 -4.824 RESID 96 (S): CB 60.720 60.720 63.696 -2.975 RESID 96 (S): H 8.337 8.337 8.030 0.307 RESID 97 (P): HA 4.417 4.417 4.552 -0.135 RESID 97 (P): CA 60.867 60.867 62.944 -2.077 RESID 97 (P): CB 29.480 29.480 32.173 -2.693 RESID 98 (S): N 115.531 115.531 119.706 -4.175 RESID 98 (S): HA 4.366 4.366 4.405 -0.039 RESID 98 (S): CA 55.740 55.740 58.339 -2.599 RESID 98 (S): CB 60.900 60.900 63.348 -2.448 RESID 98 (S): H 8.221 8.221 8.590 -0.369 RESID 99 (L): N 124.050 124.050 121.895 2.155 RESID 99 (L): HA 4.285 4.285 4.025 0.260 RESID 99 (L): CA 52.818 52.818 54.980 -2.162 RESID 99 (L): CB 39.687 39.687 41.360 -1.673 RESID 99 (L): H 8.134 8.134 7.926 0.208 RESID 100 (N): N 119.267 119.267 118.695 0.572 RESID 100 (N): HA 4.622 4.622 4.582 0.040 RESID 100 (N): CA 50.635 50.635 54.298 -3.663 RESID 100 (N): CB 35.900 35.900 39.048 -3.148 RESID 100 (N): H 8.309 8.309 8.285 0.024 RESID 101 (L): N 122.380 122.380 126.781 -4.401 RESID 101 (L): HA 4.270 4.270 4.564 -0.294 RESID 101 (L): CA 52.860 52.860 55.160 -2.300 RESID 101 (L): CB 39.600 39.600 42.418 -2.818 RESID 101 (L): H 8.075 8.075 8.173 -0.098 RESID 102 (L): N 121.792 121.792 118.681 3.111 RESID 102 (L): HA 4.270 4.270 4.262 0.008 RESID 102 (L): CA 53.125 53.125 56.271 -3.146 RESID 102 (L): CB 39.370 39.370 42.001 -2.631 RESID 102 (L): H 8.050 8.050 8.081 -0.031 RESID 103 (Q): N 120.220 120.220 121.386 -1.166 RESID 103 (Q): HA 4.260 4.260 4.148 0.112 RESID 103 (Q): CA 53.160 53.160 56.903 -3.743 RESID 103 (Q): CB 26.700 26.700 27.852 -1.152 RESID 103 (Q): H 8.116 8.116 8.297 -0.181 RESID 104 (N): N 119.950 119.950 123.281 -3.331 RESID 104 (N): HA 4.661 4.661 4.872 -0.211 RESID 104 (N): CA 50.700 50.700 53.766 -3.066 RESID 104 (N): CB 36.200 36.200 40.146 -3.946 RESID 104 (N): H 8.325 8.325 8.577 -0.252 RESID 105 (K): N 122.220 122.220 122.244 -0.024 RESID 105 (K): HA 4.346 4.346 4.781 -0.435 RESID 105 (K): CA 53.600 53.600 55.954 -2.354 RESID 105 (K): CB 30.400 30.400 34.739 -4.339 RESID 105 (K): H 8.214 8.214 8.566 -0.352 N HA C CA CB H RESID 3 (A): -16.998 -0.030 ----- -2.090 -2.255 3.298 RESID 4 (Q): 4.660 -0.444 ----- -0.526 -0.671 1.127 RESID 5 (Q): -1.566 -0.309 ----- -1.174 -3.635 0.869 RESID 6 (W): -0.916 -0.322 ----- -2.391 -3.563 -0.643 RESID 7 (I): 3.046 -0.519 ----- -0.594 -3.144 0.685 RESID 8 (Q): -0.666 -0.560 ----- -0.037 -4.769 0.388 RESID 9 (S): -0.917 -0.337 ----- -0.599 -3.324 0.040 RESID 10 (K): -1.057 0.138 ----- -3.748 -3.874 -0.877 RESID 11 (R): 2.194 -0.266 ----- -0.978 0.070 -1.547 RESID 12 (E): -3.056 -0.203 ----- -2.644 -3.281 -0.135 RESID 13 (D): -1.587 0.067 ----- -2.604 -2.702 0.017 RESID 14 (I): 0.126 -0.287 ----- -1.382 -3.262 -0.164 RESID 15 (V): 0.286 -0.286 ----- -1.568 -2.280 -0.031 RESID 16 (N): -2.072 -0.004 ----- -1.985 -2.081 -0.409 RESID 17 (Q): -2.070 -0.154 ----- -1.280 -2.061 0.647 RESID 18 (M): 0.879 -0.380 ----- -0.647 -3.934 0.537 RESID 19 (T): 2.334 -0.058 ----- -2.659 -1.788 0.685 RESID 20 (E): 0.113 -0.175 ----- -2.812 -2.677 0.158 RESID 21 (A): -1.604 0.051 ----- -2.530 -2.807 0.282 RESID 22 (C): 1.598 -0.408 ----- -4.045 -3.417 0.346 RESID 23 (L): 3.142 -0.040 ----- -1.956 -3.725 0.213 RESID 24 (N): 1.785 0.037 ----- -2.597 -3.260 -0.014 RESID 25 (Q): -0.675 0.086 ----- -3.289 -2.118 0.040 RESID 26 (S): 1.999 -0.228 ----- -0.451 -3.011 0.884 RESID 27 (L): -0.096 -0.030 ----- -2.128 -3.152 0.118 RESID 28 (D): -1.657 0.016 ----- -2.763 -3.127 -0.543 RESID 29 (A): 1.149 0.014 ----- -2.892 -2.386 -0.077 RESID 30 (L): 0.217 -0.095 ----- -1.991 -2.187 0.237 RESID 31 (L): 0.700 -0.080 ----- -1.847 -2.487 0.262 RESID 32 (S): 0.816 0.039 ----- -1.915 -2.981 -0.180 RESID 33 (R): -1.132 -0.156 ----- -2.750 -2.403 -0.387 RESID 34 (D): -2.290 0.162 ----- -2.513 -3.504 0.121 RESID 35 (L): -2.923 -0.105 ----- -1.934 -1.972 -0.062 RESID 36 (I): -6.243 0.498 ----- -4.550 -0.573 -0.320 RESID 37 (M): -1.920 0.059 ----- -3.079 -1.706 0.800 RESID 38 (K): 0.580 0.002 ----- -2.403 -2.668 0.225 RESID 39 (E): -0.597 0.004 ----- -2.377 -3.207 0.748 RESID 40 (D): 0.018 0.185 ----- -1.627 -2.856 -0.786 RESID 41 (Y): 1.677 -0.155 ----- -3.178 -3.005 -0.087 RESID 42 (E): 2.351 -0.064 ----- -2.587 -3.401 0.630 RESID 43 (L): 1.704 -0.087 ----- -1.975 -2.157 0.342 RESID 44 (V): -0.572 -0.467 ----- -0.530 -2.656 -0.023 RESID 45 (S): -2.889 -0.645 ----- -0.758 -2.444 0.206 RESID 46 (T): -8.758 -0.050 ----- -2.353 -1.526 -0.231 RESID 47 (K): 1.022 0.090 ----- -5.018 -5.036 -0.390 RESID 48 (P): ----- -0.019 ----- -1.317 -2.019 ----- RESID 49 (T): -4.165 0.286 ----- -4.786 -1.435 -0.611 RESID 50 (R): 1.741 -0.163 ----- -2.402 -2.403 0.119 RESID 51 (T): -2.098 -0.224 ----- -2.922 -2.248 -0.330 RESID 52 (S): -1.610 -0.285 ----- -1.239 -3.011 -0.025 RESID 53 (K): 0.711 -0.077 ----- -1.536 -0.092 0.536 RESID 54 (V): 0.364 -0.302 ----- -2.074 -1.841 0.688 RESID 55 (R): -0.677 -0.267 ----- -1.866 -2.904 0.902 RESID 56 (Q): -1.692 -0.086 ----- -3.206 -3.464 -0.217 RESID 57 (L): 1.067 -0.101 ----- -2.307 -3.282 0.434 RESID 58 (L): -0.529 0.191 ----- -3.467 -4.282 0.046 RESID 59 (D): 5.072 0.096 ----- -3.017 -3.787 0.760 RESID 60 (T): 2.090 -0.019 ----- -3.150 -2.252 0.464 RESID 61 (T): 1.809 -0.321 ----- -3.399 -2.954 -0.189 RESID 62 (D): -0.661 -0.188 ----- -2.080 -2.856 -0.228 RESID 63 (I): -3.914 0.128 ----- -3.861 -2.089 -0.250 RESID 64 (Q): 1.188 -0.069 ----- -3.604 -3.317 0.080 RESID 65 (G): -1.768 ----- ----- -2.191 ----- -0.255 RESID 66 (E): -3.867 0.140 ----- -0.432 -0.951 -0.383 RESID 67 (E): -0.292 -0.473 ----- -0.416 -4.949 0.727 RESID 68 (F): -1.055 -0.550 ----- -3.709 -1.831 -0.348 RESID 69 (A): -2.808 -0.189 ----- -2.862 -2.165 0.157 RESID 70 (K): -1.413 -0.492 ----- -1.265 -1.556 0.707 RESID 71 (V): -1.352 -0.309 ----- -1.101 -2.308 -0.187 RESID 72 (I): -2.577 -0.250 ----- -3.232 -2.671 -0.527 RESID 73 (V): -1.388 -0.343 ----- -1.100 -2.103 0.080 RESID 74 (Q): -2.919 -0.272 ----- -2.831 -2.188 -0.470 RESID 75 (K): -3.777 0.042 ----- -5.143 -4.760 0.020 RESID 76 (L): 4.570 0.035 ----- -1.576 -2.766 0.675 RESID 77 (K): 1.315 -0.710 ----- -2.106 -2.547 0.232 RESID 78 (D): 2.054 -0.175 ----- -2.360 -2.983 0.582 RESID 79 (N): 0.814 -0.096 ----- -1.652 -2.634 -0.230 RESID 80 (K): -0.326 -0.144 ----- -2.821 -2.764 0.428 RESID 81 (Q): -0.759 0.166 ----- -1.993 -6.693 -0.727 RESID 82 (M): 0.341 -0.081 ----- -1.408 -3.413 -0.446 RESID 83 (G): 1.776 ----- ----- -2.393 ----- 0.054 RESID 84 (L): 0.382 -0.187 ----- -1.383 -0.871 -0.423 RESID 85 (Q): -2.607 -0.352 ----- -6.887 -2.260 -0.563 RESID 86 (P): ----- 0.156 ----- -3.348 2.162 ----- RESID 87 (Y): -0.182 -0.154 ----- -3.081 -2.529 0.675 RESID 88 (P): ----- 0.024 ----- -1.726 -3.856 ----- RESID 89 (E): 3.002 -0.103 ----- -2.909 -0.505 -0.235 RESID 90 (I): 3.237 0.056 ----- -3.419 -0.234 0.033 RESID 91 (L): 6.395 -0.221 ----- -1.744 -1.368 0.337 RESID 92 (V): 1.419 0.257 ----- -3.640 -1.278 0.017 RESID 93 (V): 10.178 -0.219 ----- -2.172 -1.702 0.365 RESID 94 (S): 0.545 -0.056 ----- -3.850 -2.441 -0.314 RESID 95 (R): 3.171 -0.085 ----- -2.400 -2.767 0.377 RESID 96 (S): 1.242 -0.199 ----- -4.824 -2.975 0.307 RESID 97 (P): ----- -0.135 ----- -2.077 -2.693 ----- RESID 98 (S): -4.175 -0.039 ----- -2.599 -2.448 -0.369 RESID 99 (L): 2.155 0.260 ----- -2.162 -1.673 0.208 RESID 100 (N): 0.572 0.040 ----- -3.663 -3.148 0.024 RESID 101 (L): -4.401 -0.294 ----- -2.300 -2.818 -0.098 RESID 102 (L): 3.111 0.008 ----- -3.146 -2.631 -0.031 RESID 103 (Q): -1.166 0.112 ----- -3.743 -1.152 -0.181 RESID 104 (N): -3.331 -0.211 ----- -3.066 -3.946 -0.252 RESID 105 (K): -0.024 -0.435 ----- -2.354 -4.339 -0.352 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 100 Average Difference: 0.246 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 106 Average Difference: 0.107 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.668 ppm Count: 104 Average Difference: 2.401 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 2.865 ppm Count: 102 Average Difference: 2.608 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 100 Average Difference: -0.077 +/- 0.573 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 121.382 -0.418 RESID 2 (I): HA 3.809 3.809 4.346 -0.537 RESID 2 (I): CA 61.675 61.675 62.067 -0.392 RESID 2 (I): CB 36.000 36.000 39.013 -3.013 RESID 2 (I): H 7.918 7.918 8.436 -0.518 RESID 3 (A): N 106.040 106.040 123.671 -17.631 RESID 3 (A): HA 4.049 4.049 4.043 0.006 RESID 3 (A): CA 53.240 53.240 55.402 -2.162 RESID 3 (A): CB 15.400 15.400 17.661 -2.261 RESID 3 (A): H 11.630 11.630 8.399 3.231 RESID 4 (Q): N 120.990 120.990 115.075 5.915 RESID 4 (Q): HA 3.737 3.737 4.114 -0.377 RESID 4 (Q): CA 57.403 57.403 58.591 -1.188 RESID 4 (Q): CB 26.800 26.800 27.599 -0.799 RESID 4 (Q): H 9.827 9.827 8.735 1.092 RESID 5 (Q): N 118.100 118.100 121.004 -2.904 RESID 5 (Q): HA 3.990 3.990 4.219 -0.229 RESID 5 (Q): CA 56.438 56.438 58.522 -2.084 RESID 5 (Q): CB 26.000 26.000 28.655 -2.655 RESID 5 (Q): H 8.519 8.519 7.316 1.203 RESID 6 (W): N 123.530 123.530 121.314 2.216 RESID 6 (W): HA 4.077 4.077 4.301 -0.224 RESID 6 (W): CA 59.920 59.920 61.559 -1.639 RESID 6 (W): CB 26.200 26.200 29.595 -3.395 RESID 6 (W): H 8.240 8.240 8.337 -0.097 RESID 7 (I): N 119.344 119.344 119.071 0.273 RESID 7 (I): HA 3.287 3.287 3.499 -0.212 RESID 7 (I): CA 62.515 62.515 65.240 -2.725 RESID 7 (I): CB 34.890 34.890 38.279 -3.389 RESID 7 (I): H 8.621 8.621 8.065 0.556 RESID 8 (Q): N 115.903 115.903 117.126 -1.223 RESID 8 (Q): HA 3.880 3.880 4.122 -0.242 RESID 8 (Q): CA 56.300 56.300 57.804 -1.504 RESID 8 (Q): CB 25.000 25.000 28.710 -3.710 RESID 8 (Q): H 7.933 7.933 8.082 -0.149 RESID 9 (S): N 114.549 114.549 113.854 0.695 RESID 9 (S): HA 4.184 4.184 4.509 -0.325 RESID 9 (S): CA 58.192 58.192 59.021 -0.829 RESID 9 (S): CB 60.685 60.685 64.741 -4.056 RESID 9 (S): H 7.968 7.968 7.627 0.341 RESID 10 (K): N 120.004 120.004 119.531 0.473 RESID 10 (K): HA 4.541 4.541 4.617 -0.076 RESID 10 (K): CA 51.710 51.710 55.534 -3.824 RESID 10 (K): CB 28.700 28.700 32.595 -3.895 RESID 10 (K): H 7.264 7.264 7.913 -0.649 RESID 11 (R): N 122.460 122.460 122.164 0.296 RESID 11 (R): HA 3.556 3.556 3.782 -0.226 RESID 11 (R): CA 58.833 58.833 60.986 -2.153 RESID 11 (R): CB 29.200 29.200 29.645 -0.445 RESID 11 (R): H 6.859 6.859 8.021 -1.162 RESID 12 (E): N 115.146 115.146 116.962 -1.816 RESID 12 (E): HA 3.876 3.876 3.992 -0.116 RESID 12 (E): CA 56.171 56.171 59.329 -3.158 RESID 12 (E): CB 25.900 25.900 28.865 -2.965 RESID 12 (E): H 8.422 8.422 8.522 -0.100 RESID 13 (D): N 119.470 119.470 120.917 -1.447 RESID 13 (D): HA 4.409 4.409 4.399 0.010 RESID 13 (D): CA 54.461 54.461 56.906 -2.445 RESID 13 (D): CB 37.500 37.500 40.683 -3.183 RESID 13 (D): H 7.447 7.447 7.528 -0.081 RESID 14 (I): N 120.650 120.650 121.049 -0.399 RESID 14 (I): HA 3.358 3.358 3.605 -0.247 RESID 14 (I): CA 63.971 63.971 65.335 -1.365 RESID 14 (I): CB 34.700 34.700 38.017 -3.317 RESID 14 (I): H 8.255 8.255 8.265 -0.010 RESID 15 (V): N 119.480 119.480 118.172 1.308 RESID 15 (V): HA 3.416 3.416 3.764 -0.348 RESID 15 (V): CA 64.250 64.250 65.652 -1.402 RESID 15 (V): CB 28.700 28.700 30.949 -2.249 RESID 15 (V): H 8.057 8.057 8.541 -0.484 RESID 16 (N): N 113.947 113.947 116.310 -2.363 RESID 16 (N): HA 4.511 4.511 4.550 -0.039 RESID 16 (N): CA 53.280 53.280 55.305 -2.025 RESID 16 (N): CB 36.680 36.680 38.827 -2.147 RESID 16 (N): H 7.703 7.703 8.003 -0.300 RESID 17 (Q): N 115.168 115.168 118.474 -3.306 RESID 17 (Q): HA 4.298 4.298 4.181 0.117 RESID 17 (Q): CA 54.940 54.940 56.704 -1.764 RESID 17 (Q): CB 28.700 28.700 29.584 -0.884 RESID 17 (Q): H 8.166 8.166 8.211 -0.045 RESID 18 (M): N 122.494 122.494 119.307 3.187 RESID 18 (M): HA 4.097 4.097 4.357 -0.260 RESID 18 (M): CA 55.343 55.343 55.895 -0.553 RESID 18 (M): CB 28.200 28.200 32.495 -4.295 RESID 18 (M): H 8.969 8.969 8.146 0.823 RESID 19 (T): N 119.810 119.810 117.073 2.737 RESID 19 (T): HA 4.207 4.207 4.433 -0.226 RESID 19 (T): CA 59.018 59.018 60.798 -1.780 RESID 19 (T): CB 68.300 68.300 70.537 -2.237 RESID 19 (T): H 9.085 9.085 8.181 0.904 RESID 20 (E): N 121.400 121.400 120.574 0.826 RESID 20 (E): HA 3.764 3.764 3.947 -0.183 RESID 20 (E): CA 57.632 57.632 60.688 -3.056 RESID 20 (E): CB 26.600 26.600 29.402 -2.803 RESID 20 (E): H 9.134 9.134 8.981 0.153 RESID 21 (A): N 120.170 120.170 121.922 -1.752 RESID 21 (A): HA 4.168 4.168 4.338 -0.170 RESID 21 (A): CA 52.530 52.530 54.948 -2.418 RESID 21 (A): CB 15.200 15.200 18.124 -2.924 RESID 21 (A): H 8.298 8.298 8.165 0.133 RESID 22 (C): N 119.368 119.368 116.838 2.530 RESID 22 (C): HA 3.712 3.712 4.078 -0.366 RESID 22 (C): CA 59.660 59.660 63.699 -4.039 RESID 22 (C): CB 24.270 24.270 27.577 -3.307 RESID 22 (C): H 7.996 7.996 7.542 0.454 RESID 23 (L): N 124.988 124.988 121.695 3.293 RESID 23 (L): HA 3.961 3.961 4.019 -0.058 RESID 23 (L): CA 56.180 56.180 57.923 -1.743 RESID 23 (L): CB 38.220 38.220 42.053 -3.833 RESID 23 (L): H 8.576 8.576 8.121 0.455 RESID 24 (N): N 119.040 119.040 118.470 0.570 RESID 24 (N): HA 4.333 4.333 4.203 0.130 RESID 24 (N): CA 54.010 54.010 56.898 -2.888 RESID 24 (N): CB 35.200 35.200 38.268 -3.068 RESID 24 (N): H 8.548 8.548 8.569 -0.021 RESID 25 (Q): N 118.654 118.654 119.025 -0.371 RESID 25 (Q): HA 4.125 4.125 4.039 0.086 RESID 25 (Q): CA 56.216 56.216 59.179 -2.963 RESID 25 (Q): CB 26.300 26.300 28.430 -2.130 RESID 25 (Q): H 8.465 8.465 8.376 0.089 RESID 26 (S): N 118.657 118.657 116.931 1.726 RESID 26 (S): HA 3.896 3.896 4.115 -0.219 RESID 26 (S): CA 61.310 61.310 61.708 -0.398 RESID 26 (S): CB 59.973 59.973 62.840 -2.867 RESID 26 (S): H 8.619 8.619 7.666 0.953 RESID 27 (L): N 121.907 121.907 122.261 -0.354 RESID 27 (L): HA 3.835 3.835 3.900 -0.065 RESID 27 (L): CA 55.876 55.876 58.056 -2.180 RESID 27 (L): CB 38.766 38.766 41.811 -3.045 RESID 27 (L): H 8.336 8.336 8.508 -0.172 RESID 28 (D): N 117.799 117.799 118.984 -1.185 RESID 28 (D): HA 4.463 4.463 4.403 0.060 RESID 28 (D): CA 54.917 54.917 57.723 -2.806 RESID 28 (D): CB 37.800 37.800 40.942 -3.142 RESID 28 (D): H 8.075 8.075 8.568 -0.493 RESID 29 (A): N 123.542 123.542 122.400 1.142 RESID 29 (A): HA 4.128 4.128 4.124 0.004 RESID 29 (A): CA 52.174 52.174 55.020 -2.846 RESID 29 (A): CB 16.100 16.100 18.438 -2.338 RESID 29 (A): H 7.981 7.981 7.482 0.499 RESID 30 (L): N 118.843 118.843 119.755 -0.912 RESID 30 (L): HA 3.789 3.789 3.892 -0.103 RESID 30 (L): CA 55.500 55.500 57.787 -2.287 RESID 30 (L): CB 39.500 39.500 41.603 -2.103 RESID 30 (L): H 8.436 8.436 8.320 0.116 RESID 31 (L): N 122.068 122.068 120.937 1.131 RESID 31 (L): HA 4.157 4.157 4.134 0.023 RESID 31 (L): CA 55.650 55.650 57.387 -1.737 RESID 31 (L): CB 39.600 39.600 40.720 -1.120 RESID 31 (L): H 8.515 8.515 8.490 0.025 RESID 32 (S): N 116.160 116.160 115.716 0.444 RESID 32 (S): HA 4.192 4.192 4.156 0.036 RESID 32 (S): CA 58.900 58.900 61.057 -2.157 RESID 32 (S): CB 60.318 60.318 63.097 -2.779 RESID 32 (S): H 8.322 8.322 8.256 0.066 RESID 33 (R): N 118.340 118.340 119.488 -1.148 RESID 33 (R): HA 4.381 4.381 4.353 0.028 RESID 33 (R): CA 52.723 52.723 56.142 -3.419 RESID 33 (R): CB 28.300 28.300 30.664 -2.364 RESID 33 (R): H 7.185 7.185 7.779 -0.594 RESID 34 (D): N 117.363 117.363 117.623 -0.260 RESID 34 (D): HA 4.446 4.446 4.354 0.092 RESID 34 (D): CA 52.790 52.790 55.327 -2.537 RESID 34 (D): CB 36.200 36.200 40.257 -4.057 RESID 34 (D): H 8.141 8.141 7.935 0.206 RESID 35 (L): N 114.606 114.606 118.014 -3.408 RESID 35 (L): HA 4.448 4.448 4.548 -0.100 RESID 35 (L): CA 52.600 52.600 54.831 -2.231 RESID 35 (L): CB 42.100 42.100 43.172 -1.072 RESID 35 (L): H 8.301 8.301 8.232 0.068 RESID 36 (I): N 114.340 114.340 118.960 -4.620 RESID 36 (I): HA 4.999 4.999 4.547 0.452 RESID 36 (I): CA 55.200 55.200 60.188 -4.988 RESID 36 (I): CB 39.800 39.800 41.113 -1.313 RESID 36 (I): H 7.074 7.074 7.294 -0.220 RESID 37 (M): N 126.036 126.036 126.216 -0.180 RESID 37 (M): HA 4.554 4.554 4.675 -0.121 RESID 37 (M): CA 52.032 52.032 55.629 -3.597 RESID 37 (M): CB 31.300 31.300 33.444 -2.144 RESID 37 (M): H 9.480 9.480 8.864 0.616 RESID 38 (K): N 125.180 125.180 123.319 1.861 RESID 38 (K): HA 3.865 3.865 3.969 -0.104 RESID 38 (K): CA 57.690 57.690 59.403 -1.712 RESID 38 (K): CB 29.444 29.444 31.666 -2.222 RESID 38 (K): H 9.067 9.067 8.867 0.200 RESID 39 (E): N 116.922 116.922 117.762 -0.840 RESID 39 (E): HA 4.089 4.089 4.039 0.050 RESID 39 (E): CA 57.470 57.470 60.208 -2.738 RESID 39 (E): CB 26.200 26.200 28.985 -2.785 RESID 39 (E): H 9.492 9.492 8.876 0.616 RESID 40 (D): N 118.959 118.959 119.688 -0.729 RESID 40 (D): HA 4.738 4.738 4.497 0.241 RESID 40 (D): CA 54.530 54.530 57.164 -2.634 RESID 40 (D): CB 38.300 38.300 40.822 -2.522 RESID 40 (D): H 6.992 6.992 7.752 -0.760 RESID 41 (Y): N 122.900 122.900 121.655 1.245 RESID 41 (Y): HA 3.904 3.904 4.067 -0.163 RESID 41 (Y): CA 59.190 59.190 62.110 -2.920 RESID 41 (Y): CB 35.800 35.800 38.733 -2.933 RESID 41 (Y): H 8.407 8.407 8.711 -0.304 RESID 42 (E): N 120.324 120.324 118.298 2.026 RESID 42 (E): HA 4.009 4.009 4.089 -0.080 RESID 42 (E): CA 56.514 56.514 59.474 -2.959 RESID 42 (E): CB 26.218 26.218 29.689 -3.471 RESID 42 (E): H 8.701 8.701 8.376 0.325 RESID 43 (L): N 121.288 121.288 120.282 1.006 RESID 43 (L): HA 4.005 4.005 4.089 -0.084 RESID 43 (L): CA 55.312 55.312 57.713 -2.401 RESID 43 (L): CB 39.650 39.650 41.961 -2.311 RESID 43 (L): H 7.728 7.728 7.729 -0.001 RESID 44 (V): N 116.373 116.373 118.124 -1.751 RESID 44 (V): HA 3.386 3.386 3.769 -0.383 RESID 44 (V): CA 64.061 64.061 65.439 -1.378 RESID 44 (V): CB 29.283 29.283 31.342 -2.059 RESID 44 (V): H 7.728 7.728 8.321 -0.593 RESID 45 (S): N 110.623 110.623 112.299 -1.676 RESID 45 (S): HA 3.828 3.828 4.391 -0.563 RESID 45 (S): CA 59.060 59.060 59.698 -0.638 RESID 45 (S): CB 60.756 60.756 63.415 -2.659 RESID 45 (S): H 7.988 7.988 7.585 0.403 RESID 46 (T): N 107.485 107.485 115.584 -8.099 RESID 46 (T): HA 4.304 4.304 4.385 -0.081 RESID 46 (T): CA 59.241 59.241 62.207 -2.966 RESID 46 (T): CB 67.300 67.300 69.222 -1.923 RESID 46 (T): H 7.545 7.545 7.591 -0.046 RESID 47 (K): N 123.730 123.730 122.837 0.893 RESID 47 (K): HA 4.459 4.459 4.503 -0.044 RESID 47 (K): CA 50.750 50.750 53.993 -3.243 RESID 47 (K): CB 27.230 27.230 31.921 -4.691 RESID 47 (K): H 7.265 7.265 7.520 -0.255 RESID 48 (P): HA 4.418 4.418 4.433 -0.015 RESID 48 (P): CA 62.560 62.560 63.708 -1.148 RESID 48 (P): CB 30.200 30.200 32.288 -2.088 RESID 49 (T): N 106.170 106.170 110.475 -4.305 RESID 49 (T): HA 4.823 4.823 4.494 0.329 RESID 49 (T): CA 55.500 55.500 60.243 -4.743 RESID 49 (T): CB 70.400 70.400 71.837 -1.437 RESID 49 (T): H 6.983 6.983 7.469 -0.486 RESID 50 (R): N 123.800 123.800 123.463 0.337 RESID 50 (R): HA 3.781 3.781 3.900 -0.119 RESID 50 (R): CA 58.230 58.230 60.760 -2.530 RESID 50 (R): CB 27.200 27.200 29.802 -2.602 RESID 50 (R): H 9.018 9.018 8.892 0.126 RESID 51 (T): N 108.160 108.160 114.317 -6.157 RESID 51 (T): HA 3.821 3.821 4.034 -0.213 RESID 51 (T): CA 63.278 63.278 67.108 -3.830 RESID 51 (T): CB 65.820 65.820 68.295 -2.475 RESID 51 (T): H 8.145 8.145 8.412 -0.267 RESID 52 (S): N 115.791 115.791 117.342 -1.551 RESID 52 (S): HA 4.189 4.189 4.213 -0.024 RESID 52 (S): CA 58.989 58.989 61.477 -2.488 RESID 52 (S): CB 60.450 60.450 63.012 -2.562 RESID 52 (S): H 7.543 7.543 7.692 -0.149 RESID 53 (K): N 124.912 124.912 123.265 1.647 RESID 53 (K): HA 4.034 4.034 3.994 0.040 RESID 53 (K): CA 58.178 58.178 59.571 -1.393 RESID 53 (K): CB 32.280 32.280 32.416 -0.136 RESID 53 (K): H 8.357 8.357 7.819 0.538 RESID 54 (V): N 118.360 118.360 118.683 -0.323 RESID 54 (V): HA 3.395 3.395 3.709 -0.314 RESID 54 (V): CA 64.391 64.391 65.927 -1.536 RESID 54 (V): CB 29.200 29.200 31.027 -1.827 RESID 54 (V): H 8.484 8.484 8.264 0.220 RESID 55 (R): N 118.620 118.620 120.159 -1.539 RESID 55 (R): HA 3.590 3.590 3.910 -0.320 RESID 55 (R): CA 58.171 58.171 59.356 -1.185 RESID 55 (R): CB 27.000 27.000 29.841 -2.841 RESID 55 (R): H 8.536 8.536 8.177 0.359 RESID 56 (Q): N 117.242 117.242 118.702 -1.460 RESID 56 (Q): HA 4.000 4.000 4.102 -0.102 RESID 56 (Q): CA 55.366 55.366 58.715 -3.349 RESID 56 (Q): CB 25.180 25.180 28.377 -3.197 RESID 56 (Q): H 7.747 7.747 8.080 -0.333 RESID 57 (L): N 122.660 122.660 120.516 2.144 RESID 57 (L): HA 4.012 4.012 4.298 -0.286 RESID 57 (L): CA 55.600 55.600 57.781 -2.181 RESID 57 (L): CB 38.600 38.600 42.052 -3.452 RESID 57 (L): H 8.505 8.505 7.542 0.963 RESID 58 (L): N 119.982 119.982 119.524 0.458 RESID 58 (L): HA 4.066 4.066 3.930 0.136 RESID 58 (L): CA 55.131 55.131 58.096 -2.965 RESID 58 (L): CB 36.900 36.900 41.312 -4.412 RESID 58 (L): H 8.618 8.618 8.416 0.202 RESID 59 (D): N 123.260 123.260 118.741 4.519 RESID 59 (D): HA 4.412 4.412 4.331 0.081 RESID 59 (D): CA 54.498 54.498 57.092 -2.594 RESID 59 (D): CB 37.126 37.126 40.972 -3.846 RESID 59 (D): H 8.604 8.604 7.870 0.734 RESID 60 (T): N 117.307 117.307 115.275 2.032 RESID 60 (T): HA 3.882 3.882 3.856 0.026 RESID 60 (T): CA 63.400 63.400 66.319 -2.919 RESID 60 (T): CB 66.060 66.060 68.091 -2.031 RESID 60 (T): H 8.014 8.014 7.471 0.543 RESID 61 (T): N 119.500 119.500 117.221 2.279 RESID 61 (T): HA 3.328 3.328 3.968 -0.640 RESID 61 (T): CA 63.940 63.940 67.591 -3.651 RESID 61 (T): CB 65.600 65.600 68.711 -3.111 RESID 61 (T): H 7.956 7.956 8.240 -0.284 RESID 62 (D): N 119.750 119.750 120.004 -0.254 RESID 62 (D): HA 4.336 4.336 4.536 -0.200 RESID 62 (D): CA 54.325 54.325 56.560 -2.235 RESID 62 (D): CB 38.011 38.011 40.381 -2.370 RESID 62 (D): H 7.577 7.577 7.782 -0.205 RESID 63 (I): N 115.130 115.130 119.170 -4.040 RESID 63 (I): HA 4.015 4.015 3.885 0.130 RESID 63 (I): CA 59.300 59.300 63.205 -3.905 RESID 63 (I): CB 36.075 36.075 37.345 -1.270 RESID 63 (I): H 7.023 7.023 7.193 -0.170 RESID 64 (Q): N 117.979 117.979 116.933 1.046 RESID 64 (Q): HA 4.162 4.162 4.342 -0.180 RESID 64 (Q): CA 53.299 53.299 56.062 -2.763 RESID 64 (Q): CB 27.000 27.000 30.201 -3.201 RESID 64 (Q): H 7.708 7.708 7.682 0.026 RESID 65 (G): N 106.950 106.950 108.597 -1.647 RESID 65 (G): CA 42.752 42.752 44.592 -1.840 RESID 65 (G): H 8.165 8.165 8.257 -0.092 RESID 66 (E): N 121.310 121.310 124.451 -3.141 RESID 66 (E): HA 4.584 4.584 4.232 0.352 RESID 66 (E): CA 55.940 55.940 57.461 -1.521 RESID 66 (E): CB 27.300 27.300 27.940 -0.640 RESID 66 (E): H 8.368 8.368 8.752 -0.384 RESID 67 (E): N 118.263 118.263 118.844 -0.581 RESID 67 (E): HA 3.960 3.960 4.331 -0.371 RESID 67 (E): CA 57.000 57.000 57.517 -0.517 RESID 67 (E): CB 26.000 26.000 31.076 -5.076 RESID 67 (E): H 8.664 8.664 8.376 0.288 RESID 68 (F): N 120.630 120.630 121.784 -1.154 RESID 68 (F): HA 3.929 3.929 4.294 -0.365 RESID 68 (F): CA 57.200 57.200 61.302 -4.102 RESID 68 (F): CB 37.957 37.957 39.448 -1.491 RESID 68 (F): H 7.674 7.674 7.968 -0.294 RESID 69 (A): N 118.987 118.987 121.468 -2.481 RESID 69 (A): HA 3.923 3.923 4.182 -0.259 RESID 69 (A): CA 52.616 52.616 55.025 -2.409 RESID 69 (A): CB 16.200 16.200 18.473 -2.273 RESID 69 (A): H 7.972 7.972 8.172 -0.200 RESID 70 (K): N 116.851 116.851 118.924 -2.073 RESID 70 (K): HA 3.502 3.502 4.053 -0.551 RESID 70 (K): CA 58.134 58.134 59.276 -1.142 RESID 70 (K): CB 30.300 30.300 32.376 -2.076 RESID 70 (K): H 8.780 8.780 7.861 0.919 RESID 71 (V): N 118.430 118.430 120.519 -2.089 RESID 71 (V): HA 3.498 3.498 3.957 -0.459 RESID 71 (V): CA 63.748 63.748 65.266 -1.518 RESID 71 (V): CB 29.000 29.000 31.269 -2.269 RESID 71 (V): H 7.189 7.189 7.770 -0.581 RESID 72 (I): N 118.600 118.600 118.865 -0.265 RESID 72 (I): HA 3.496 3.496 3.729 -0.233 RESID 72 (I): CA 62.221 62.221 65.387 -3.166 RESID 72 (I): CB 35.200 35.200 37.555 -2.355 RESID 72 (I): H 6.938 6.938 7.418 -0.480 RESID 73 (V): N 117.817 117.817 119.302 -1.485 RESID 73 (V): HA 3.420 3.420 3.826 -0.406 RESID 73 (V): CA 65.000 65.000 65.898 -0.898 RESID 73 (V): CB 28.790 28.790 30.965 -2.175 RESID 73 (V): H 8.194 8.194 7.502 0.692 RESID 74 (Q): N 117.151 117.151 119.975 -2.824 RESID 74 (Q): HA 3.632 3.632 3.932 -0.300 RESID 74 (Q): CA 55.932 55.932 59.290 -3.358 RESID 74 (Q): CB 25.700 25.700 28.293 -2.593 RESID 74 (Q): H 7.972 7.972 8.566 -0.594 RESID 75 (K): N 117.073 117.073 119.711 -2.638 RESID 75 (K): HA 4.051 4.051 4.131 -0.080 RESID 75 (K): CA 54.643 54.643 58.548 -3.905 RESID 75 (K): CB 27.400 27.400 31.938 -4.538 RESID 75 (K): H 8.182 8.182 8.357 -0.175 RESID 76 (L): N 124.643 124.643 121.091 3.552 RESID 76 (L): HA 4.134 4.134 4.133 0.001 RESID 76 (L): CA 56.565 56.565 58.245 -1.680 RESID 76 (L): CB 39.300 39.300 41.944 -2.644 RESID 76 (L): H 8.424 8.424 7.399 1.025 RESID 77 (K): N 120.290 120.290 119.811 0.479 RESID 77 (K): HA 3.224 3.224 4.060 -0.836 RESID 77 (K): CA 57.324 57.324 58.303 -0.979 RESID 77 (K): CB 29.300 29.300 31.448 -2.147 RESID 77 (K): H 7.679 7.679 7.903 -0.224 RESID 78 (D): N 122.467 122.467 120.600 1.867 RESID 78 (D): HA 4.268 4.268 4.388 -0.119 RESID 78 (D): CA 54.300 54.300 56.783 -2.483 RESID 78 (D): CB 37.850 37.850 40.985 -3.135 RESID 78 (D): H 9.051 9.051 8.425 0.626 RESID 79 (N): N 116.669 116.669 115.096 1.573 RESID 79 (N): HA 4.548 4.548 4.696 -0.148 RESID 79 (N): CA 51.844 51.844 53.608 -1.764 RESID 79 (N): CB 36.500 36.500 39.267 -2.767 RESID 79 (N): H 7.687 7.687 7.809 -0.122 RESID 80 (K): N 116.647 116.647 117.028 -0.381 RESID 80 (K): HA 3.816 3.816 3.921 -0.105 RESID 80 (K): CA 54.310 54.310 57.044 -2.734 RESID 80 (K): CB 26.500 26.500 29.873 -3.373 RESID 80 (K): H 8.227 8.227 7.662 0.565 RESID 81 (Q): N 118.000 118.000 118.930 -0.930 RESID 81 (Q): HA 4.571 4.571 4.317 0.254 RESID 81 (Q): CA 53.759 53.759 55.931 -2.172 RESID 81 (Q): CB 22.400 22.400 28.447 -6.047 RESID 81 (Q): H 7.468 7.468 8.138 -0.670 RESID 82 (M): N 124.337 124.337 124.033 0.304 RESID 82 (M): HA 4.458 4.458 4.439 0.019 RESID 82 (M): CA 54.240 54.240 56.207 -1.967 RESID 82 (M): CB 28.327 28.327 31.458 -3.131 RESID 82 (M): H 8.463 8.463 8.608 -0.145 RESID 83 (G): N 109.140 109.140 107.195 1.945 RESID 83 (G): CA 43.860 43.860 46.156 -2.296 RESID 83 (G): H 8.769 8.769 8.582 0.187 RESID 84 (L): N 117.998 117.998 119.241 -1.243 RESID 84 (L): HA 4.378 4.378 4.598 -0.220 RESID 84 (L): CA 50.888 50.888 53.147 -2.259 RESID 84 (L): CB 39.460 39.460 41.065 -1.605 RESID 84 (L): H 6.854 6.854 7.179 -0.325 RESID 85 (Q): N 116.860 116.860 119.733 -2.873 RESID 85 (Q): HA 3.812 3.812 4.166 -0.354 RESID 85 (Q): CA 52.690 52.690 59.180 -6.490 RESID 85 (Q): CB 25.307 25.307 27.268 -1.961 RESID 85 (Q): H 7.053 7.053 7.856 -0.803 RESID 86 (P): HA 4.695 4.695 4.619 0.076 RESID 86 (P): CA 59.056 59.056 62.239 -3.183 RESID 86 (P): CB 31.900 31.900 29.563 2.337 RESID 87 (Y): N 122.803 122.803 124.297 -1.494 RESID 87 (Y): HA 4.000 4.000 4.208 -0.208 RESID 87 (Y): CA 55.057 55.057 57.980 -2.923 RESID 87 (Y): CB 35.253 35.253 37.510 -2.257 RESID 87 (Y): H 8.741 8.741 8.190 0.551 RESID 88 (P): HA 4.429 4.429 4.415 0.014 RESID 88 (P): CA 59.760 59.760 61.433 -1.673 RESID 88 (P): CB 28.680 28.680 32.440 -3.760 RESID 89 (E): N 122.867 122.867 119.476 3.391 RESID 89 (E): HA 4.165 4.165 4.448 -0.283 RESID 89 (E): CA 53.698 53.698 55.505 -1.807 RESID 89 (E): CB 26.800 26.800 28.399 -1.599 RESID 89 (E): H 8.537 8.537 8.663 -0.126 RESID 90 (I): N 121.378 121.378 118.649 2.729 RESID 90 (I): HA 4.155 4.155 4.247 -0.092 RESID 90 (I): CA 57.739 57.739 60.303 -2.564 RESID 90 (I): CB 36.157 36.157 36.830 -0.673 RESID 90 (I): H 7.876 7.876 7.492 0.384 RESID 91 (L): N 125.900 125.900 117.065 8.835 RESID 91 (L): HA 4.377 4.377 4.028 0.349 RESID 91 (L): CA 52.140 52.140 55.694 -3.554 RESID 91 (L): CB 39.900 39.900 39.977 -0.077 RESID 91 (L): H 8.166 8.166 7.611 0.555 RESID 92 (V): N 122.646 122.646 118.933 3.713 RESID 92 (V): HA 4.072 4.072 4.018 0.054 RESID 92 (V): CA 59.524 59.524 61.381 -1.857 RESID 92 (V): CB 30.131 30.131 30.890 -0.759 RESID 92 (V): H 8.139 8.139 8.319 -0.180 RESID 93 (V): N 124.768 124.768 117.470 7.298 RESID 93 (V): HA 4.105 4.105 4.063 0.042 RESID 93 (V): CA 59.400 59.400 62.526 -3.126 RESID 93 (V): CB 30.156 30.156 31.855 -1.699 RESID 93 (V): H 8.195 8.195 7.462 0.733 RESID 94 (S): N 120.332 120.332 118.302 2.030 RESID 94 (S): HA 4.406 4.406 4.225 0.181 RESID 94 (S): CA 55.422 55.422 60.027 -4.605 RESID 94 (S): CB 61.182 61.182 63.247 -2.065 RESID 94 (S): H 8.366 8.366 8.525 -0.159 RESID 95 (R): N 123.446 123.446 120.972 2.474 RESID 95 (R): HA 4.362 4.362 4.476 -0.114 RESID 95 (R): CA 53.172 53.172 55.191 -2.019 RESID 95 (R): CB 28.420 28.420 29.980 -1.560 RESID 95 (R): H 8.344 8.344 7.643 0.701 RESID 96 (S): N 118.880 118.880 117.795 1.085 RESID 96 (S): HA 4.365 4.365 4.419 -0.054 RESID 96 (S): CA 53.113 53.113 57.230 -4.117 RESID 96 (S): CB 60.720 60.720 64.037 -3.317 RESID 96 (S): H 8.337 8.337 7.844 0.493 RESID 97 (P): HA 4.417 4.417 4.635 -0.218 RESID 97 (P): CA 60.867 60.867 62.949 -2.082 RESID 97 (P): CB 29.480 29.480 30.711 -1.231 RESID 98 (S): N 115.531 115.531 119.312 -3.781 RESID 98 (S): HA 4.366 4.366 4.221 0.145 RESID 98 (S): CA 55.740 55.740 59.889 -4.149 RESID 98 (S): CB 60.900 60.900 63.303 -2.403 RESID 98 (S): H 8.221 8.221 8.284 -0.063 RESID 99 (L): N 124.050 124.050 118.983 5.067 RESID 99 (L): HA 4.285 4.285 3.975 0.310 RESID 99 (L): CA 52.818 52.818 55.494 -2.676 RESID 99 (L): CB 39.687 39.687 40.742 -1.055 RESID 99 (L): H 8.134 8.134 8.062 0.072 RESID 100 (N): N 119.267 119.267 115.621 3.646 RESID 100 (N): HA 4.622 4.622 4.418 0.204 RESID 100 (N): CA 50.635 50.635 53.701 -3.066 RESID 100 (N): CB 35.900 35.900 38.868 -2.968 RESID 100 (N): H 8.309 8.309 8.007 0.302 RESID 101 (L): N 122.380 122.380 119.393 2.987 RESID 101 (L): HA 4.270 4.270 3.894 0.376 RESID 101 (L): CA 52.860 52.860 56.057 -3.197 RESID 101 (L): CB 39.600 39.600 42.078 -2.478 RESID 101 (L): H 8.075 8.075 8.512 -0.437 RESID 102 (L): N 121.792 121.792 118.046 3.746 RESID 102 (L): HA 4.270 4.270 3.994 0.276 RESID 102 (L): CA 53.125 53.125 55.746 -2.621 RESID 102 (L): CB 39.370 39.370 41.652 -2.282 RESID 102 (L): H 8.050 8.050 8.100 -0.050 RESID 103 (Q): N 120.220 120.220 117.828 2.392 RESID 103 (Q): HA 4.260 4.260 4.483 -0.223 RESID 103 (Q): CA 53.160 53.160 55.242 -2.082 RESID 103 (Q): CB 26.700 26.700 31.244 -4.545 RESID 103 (Q): H 8.116 8.116 7.742 0.374 RESID 104 (N): N 119.950 119.950 120.727 -0.777 RESID 104 (N): HA 4.661 4.661 4.951 -0.290 RESID 104 (N): CA 50.700 50.700 52.670 -1.970 RESID 104 (N): CB 36.200 36.200 39.779 -3.579 RESID 104 (N): H 8.325 8.325 8.543 -0.218 RESID 105 (K): N 122.220 122.220 122.248 -0.028 RESID 105 (K): HA 4.346 4.346 4.452 -0.106 RESID 105 (K): CA 53.600 53.600 56.740 -3.140 RESID 105 (K): CB 30.400 30.400 33.133 -2.733 RESID 105 (K): H 8.214 8.214 8.602 -0.388 N HA C CA CB H RESID 3 (A): -17.631 0.006 ----- -2.162 -2.261 3.231 RESID 4 (Q): 5.915 -0.377 ----- -1.188 -0.799 1.092 RESID 5 (Q): -2.904 -0.229 ----- -2.084 -2.655 1.203 RESID 6 (W): 2.216 -0.224 ----- -1.639 -3.395 -0.097 RESID 7 (I): 0.273 -0.212 ----- -2.725 -3.389 0.556 RESID 8 (Q): -1.223 -0.242 ----- -1.504 -3.710 -0.149 RESID 9 (S): 0.695 -0.325 ----- -0.829 -4.056 0.341 RESID 10 (K): 0.473 -0.076 ----- -3.824 -3.895 -0.649 RESID 11 (R): 0.296 -0.226 ----- -2.153 -0.445 -1.162 RESID 12 (E): -1.816 -0.116 ----- -3.158 -2.965 -0.100 RESID 13 (D): -1.447 0.010 ----- -2.445 -3.183 -0.081 RESID 14 (I): -0.399 -0.247 ----- -1.365 -3.317 -0.010 RESID 15 (V): 1.308 -0.348 ----- -1.402 -2.249 -0.484 RESID 16 (N): -2.363 -0.039 ----- -2.025 -2.147 -0.300 RESID 17 (Q): -3.306 0.117 ----- -1.764 -0.884 -0.045 RESID 18 (M): 3.187 -0.260 ----- -0.553 -4.295 0.823 RESID 19 (T): 2.737 -0.226 ----- -1.780 -2.237 0.904 RESID 20 (E): 0.826 -0.183 ----- -3.056 -2.803 0.153 RESID 21 (A): -1.752 -0.170 ----- -2.418 -2.924 0.133 RESID 22 (C): 2.530 -0.366 ----- -4.039 -3.307 0.454 RESID 23 (L): 3.293 -0.058 ----- -1.743 -3.833 0.455 RESID 24 (N): 0.570 0.130 ----- -2.888 -3.068 -0.021 RESID 25 (Q): -0.371 0.086 ----- -2.963 -2.130 0.089 RESID 26 (S): 1.726 -0.219 ----- -0.398 -2.867 0.953 RESID 27 (L): -0.354 -0.065 ----- -2.180 -3.045 -0.172 RESID 28 (D): -1.185 0.060 ----- -2.806 -3.142 -0.493 RESID 29 (A): 1.142 0.004 ----- -2.846 -2.338 0.499 RESID 30 (L): -0.912 -0.103 ----- -2.287 -2.103 0.116 RESID 31 (L): 1.131 0.023 ----- -1.737 -1.120 0.025 RESID 32 (S): 0.444 0.036 ----- -2.157 -2.779 0.066 RESID 33 (R): -1.148 0.028 ----- -3.419 -2.364 -0.594 RESID 34 (D): -0.260 0.092 ----- -2.537 -4.057 0.206 RESID 35 (L): -3.408 -0.100 ----- -2.231 -1.072 0.068 RESID 36 (I): -4.620 0.452 ----- -4.988 -1.313 -0.220 RESID 37 (M): -0.180 -0.121 ----- -3.597 -2.144 0.616 RESID 38 (K): 1.861 -0.104 ----- -1.712 -2.222 0.200 RESID 39 (E): -0.840 0.050 ----- -2.738 -2.785 0.616 RESID 40 (D): -0.729 0.241 ----- -2.634 -2.522 -0.760 RESID 41 (Y): 1.245 -0.163 ----- -2.920 -2.933 -0.304 RESID 42 (E): 2.026 -0.080 ----- -2.959 -3.471 0.325 RESID 43 (L): 1.006 -0.084 ----- -2.401 -2.311 -0.001 RESID 44 (V): -1.751 -0.383 ----- -1.378 -2.059 -0.593 RESID 45 (S): -1.676 -0.563 ----- -0.638 -2.659 0.403 RESID 46 (T): -8.099 -0.081 ----- -2.966 -1.923 -0.046 RESID 47 (K): 0.893 -0.044 ----- -3.243 -4.691 -0.255 RESID 48 (P): ----- -0.015 ----- -1.148 -2.088 ----- RESID 49 (T): -4.305 0.329 ----- -4.743 -1.437 -0.486 RESID 50 (R): 0.337 -0.119 ----- -2.530 -2.602 0.126 RESID 51 (T): -6.157 -0.213 ----- -3.830 -2.475 -0.267 RESID 52 (S): -1.551 -0.024 ----- -2.488 -2.562 -0.149 RESID 53 (K): 1.647 0.040 ----- -1.393 -0.136 0.538 RESID 54 (V): -0.323 -0.314 ----- -1.536 -1.827 0.220 RESID 55 (R): -1.539 -0.320 ----- -1.185 -2.841 0.359 RESID 56 (Q): -1.460 -0.102 ----- -3.349 -3.197 -0.333 RESID 57 (L): 2.144 -0.286 ----- -2.181 -3.452 0.963 RESID 58 (L): 0.458 0.136 ----- -2.965 -4.412 0.202 RESID 59 (D): 4.519 0.081 ----- -2.594 -3.846 0.734 RESID 60 (T): 2.032 0.026 ----- -2.919 -2.031 0.543 RESID 61 (T): 2.279 -0.640 ----- -3.651 -3.111 -0.284 RESID 62 (D): -0.254 -0.200 ----- -2.235 -2.370 -0.205 RESID 63 (I): -4.040 0.130 ----- -3.905 -1.270 -0.170 RESID 64 (Q): 1.046 -0.180 ----- -2.763 -3.201 0.026 RESID 65 (G): -1.647 ----- ----- -1.840 ----- -0.092 RESID 66 (E): -3.141 0.352 ----- -1.521 -0.640 -0.384 RESID 67 (E): -0.581 -0.371 ----- -0.517 -5.076 0.288 RESID 68 (F): -1.154 -0.365 ----- -4.102 -1.491 -0.294 RESID 69 (A): -2.481 -0.259 ----- -2.409 -2.273 -0.200 RESID 70 (K): -2.073 -0.551 ----- -1.142 -2.076 0.919 RESID 71 (V): -2.089 -0.459 ----- -1.518 -2.269 -0.581 RESID 72 (I): -0.265 -0.233 ----- -3.166 -2.355 -0.480 RESID 73 (V): -1.485 -0.406 ----- -0.898 -2.175 0.692 RESID 74 (Q): -2.824 -0.300 ----- -3.358 -2.593 -0.594 RESID 75 (K): -2.638 -0.080 ----- -3.905 -4.538 -0.175 RESID 76 (L): 3.552 0.001 ----- -1.680 -2.644 1.025 RESID 77 (K): 0.479 -0.836 ----- -0.979 -2.147 -0.224 RESID 78 (D): 1.867 -0.119 ----- -2.483 -3.135 0.626 RESID 79 (N): 1.573 -0.148 ----- -1.764 -2.767 -0.122 RESID 80 (K): -0.381 -0.105 ----- -2.734 -3.373 0.565 RESID 81 (Q): -0.930 0.254 ----- -2.172 -6.047 -0.670 RESID 82 (M): 0.304 0.019 ----- -1.967 -3.131 -0.145 RESID 83 (G): 1.945 ----- ----- -2.296 ----- 0.187 RESID 84 (L): -1.243 -0.220 ----- -2.259 -1.605 -0.325 RESID 85 (Q): -2.873 -0.354 ----- -6.490 -1.961 -0.803 RESID 86 (P): ----- 0.076 ----- -3.183 2.337 ----- RESID 87 (Y): -1.494 -0.208 ----- -2.923 -2.257 0.551 RESID 88 (P): ----- 0.014 ----- -1.673 -3.760 ----- RESID 89 (E): 3.391 -0.283 ----- -1.807 -1.599 -0.126 RESID 90 (I): 2.729 -0.092 ----- -2.564 -0.673 0.384 RESID 91 (L): 8.835 0.349 ----- -3.554 -0.077 0.555 RESID 92 (V): 3.713 0.054 ----- -1.857 -0.759 -0.180 RESID 93 (V): 7.298 0.042 ----- -3.126 -1.699 0.733 RESID 94 (S): 2.030 0.181 ----- -4.605 -2.065 -0.159 RESID 95 (R): 2.474 -0.114 ----- -2.019 -1.560 0.701 RESID 96 (S): 1.085 -0.054 ----- -4.117 -3.317 0.493 RESID 97 (P): ----- -0.218 ----- -2.082 -1.231 ----- RESID 98 (S): -3.781 0.145 ----- -4.149 -2.403 -0.063 RESID 99 (L): 5.067 0.310 ----- -2.676 -1.055 0.072 RESID 100 (N): 3.646 0.204 ----- -3.066 -2.968 0.302 RESID 101 (L): 2.987 0.376 ----- -3.197 -2.478 -0.437 RESID 102 (L): 3.746 0.276 ----- -2.621 -2.282 -0.050 RESID 103 (Q): 2.392 -0.223 ----- -2.082 -4.545 0.374 RESID 104 (N): -0.777 -0.290 ----- -1.970 -3.579 -0.218 RESID 105 (K): -0.028 -0.106 ----- -3.140 -2.733 -0.388 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 100 Average Difference: 0.009 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 106 Average Difference: 0.088 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.674 ppm Count: 104 Average Difference: 2.461 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 2.775 ppm Count: 102 Average Difference: 2.517 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 100 Average Difference: -0.100 +/- 0.571 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 115.390 5.574 RESID 2 (I): HA 3.809 3.809 4.735 -0.926 RESID 2 (I): CA 61.675 61.675 61.547 0.128 RESID 2 (I): CB 36.000 36.000 39.073 -3.073 RESID 2 (I): H 7.918 7.918 8.234 -0.316 RESID 3 (A): N 106.040 106.040 123.783 -17.743 RESID 3 (A): HA 4.049 4.049 4.083 -0.034 RESID 3 (A): CA 53.240 53.240 55.440 -2.200 RESID 3 (A): CB 15.400 15.400 18.635 -3.235 RESID 3 (A): H 11.630 11.630 8.233 3.397 RESID 4 (Q): N 120.990 120.990 117.477 3.513 RESID 4 (Q): HA 3.737 3.737 4.074 -0.337 RESID 4 (Q): CA 57.403 57.403 58.690 -1.287 RESID 4 (Q): CB 26.800 26.800 27.264 -0.464 RESID 4 (Q): H 9.827 9.827 8.386 1.441 RESID 5 (Q): N 118.100 118.100 120.508 -2.408 RESID 5 (Q): HA 3.990 3.990 4.155 -0.165 RESID 5 (Q): CA 56.438 56.438 58.840 -2.402 RESID 5 (Q): CB 26.000 26.000 28.258 -2.258 RESID 5 (Q): H 8.519 8.519 8.283 0.236 RESID 6 (W): N 123.530 123.530 121.277 2.253 RESID 6 (W): HA 4.077 4.077 4.359 -0.282 RESID 6 (W): CA 59.920 59.920 61.507 -1.587 RESID 6 (W): CB 26.200 26.200 29.849 -3.649 RESID 6 (W): H 8.240 8.240 8.412 -0.172 RESID 7 (I): N 119.344 119.344 119.546 -0.202 RESID 7 (I): HA 3.287 3.287 3.571 -0.284 RESID 7 (I): CA 62.515 62.515 64.575 -2.060 RESID 7 (I): CB 34.890 34.890 37.365 -2.475 RESID 7 (I): H 8.621 8.621 8.372 0.249 RESID 8 (Q): N 115.903 115.903 115.788 0.115 RESID 8 (Q): HA 3.880 3.880 4.127 -0.247 RESID 8 (Q): CA 56.300 56.300 57.822 -1.522 RESID 8 (Q): CB 25.000 25.000 28.279 -3.279 RESID 8 (Q): H 7.933 7.933 8.213 -0.280 RESID 9 (S): N 114.549 114.549 115.108 -0.559 RESID 9 (S): HA 4.184 4.184 4.488 -0.304 RESID 9 (S): CA 58.192 58.192 59.146 -0.954 RESID 9 (S): CB 60.685 60.685 63.439 -2.754 RESID 9 (S): H 7.968 7.968 7.604 0.364 RESID 10 (K): N 120.004 120.004 120.735 -0.731 RESID 10 (K): HA 4.541 4.541 4.658 -0.117 RESID 10 (K): CA 51.710 51.710 55.191 -3.481 RESID 10 (K): CB 28.700 28.700 32.771 -4.071 RESID 10 (K): H 7.264 7.264 8.027 -0.763 RESID 11 (R): N 122.460 122.460 120.119 2.341 RESID 11 (R): HA 3.556 3.556 3.969 -0.413 RESID 11 (R): CA 58.833 58.833 59.237 -0.404 RESID 11 (R): CB 29.200 29.200 29.696 -0.496 RESID 11 (R): H 6.859 6.859 7.725 -0.866 RESID 12 (E): N 115.146 115.146 116.519 -1.373 RESID 12 (E): HA 3.876 3.876 4.421 -0.545 RESID 12 (E): CA 56.171 56.171 57.583 -1.412 RESID 12 (E): CB 25.900 25.900 30.179 -4.279 RESID 12 (E): H 8.422 8.422 8.296 0.126 RESID 13 (D): N 119.470 119.470 121.655 -2.185 RESID 13 (D): HA 4.409 4.409 4.422 -0.013 RESID 13 (D): CA 54.461 54.461 57.068 -2.607 RESID 13 (D): CB 37.500 37.500 40.973 -3.473 RESID 13 (D): H 7.447 7.447 7.537 -0.090 RESID 14 (I): N 120.650 120.650 119.874 0.776 RESID 14 (I): HA 3.358 3.358 3.627 -0.269 RESID 14 (I): CA 63.971 63.971 65.044 -1.073 RESID 14 (I): CB 34.700 34.700 37.965 -3.265 RESID 14 (I): H 8.255 8.255 8.300 -0.045 RESID 15 (V): N 119.480 119.480 116.184 3.296 RESID 15 (V): HA 3.416 3.416 3.737 -0.321 RESID 15 (V): CA 64.250 64.250 65.617 -1.367 RESID 15 (V): CB 28.700 28.700 30.930 -2.230 RESID 15 (V): H 8.057 8.057 8.059 -0.002 RESID 16 (N): N 113.947 113.947 116.506 -2.559 RESID 16 (N): HA 4.511 4.511 4.567 -0.056 RESID 16 (N): CA 53.280 53.280 54.791 -1.511 RESID 16 (N): CB 36.680 36.680 38.843 -2.163 RESID 16 (N): H 7.703 7.703 7.569 0.134 RESID 17 (Q): N 115.168 115.168 117.287 -2.119 RESID 17 (Q): HA 4.298 4.298 4.491 -0.193 RESID 17 (Q): CA 54.940 54.940 56.167 -1.228 RESID 17 (Q): CB 28.700 28.700 31.057 -2.357 RESID 17 (Q): H 8.166 8.166 7.665 0.501 RESID 18 (M): N 122.494 122.494 122.178 0.316 RESID 18 (M): HA 4.097 4.097 4.526 -0.429 RESID 18 (M): CA 55.343 55.343 55.385 -0.042 RESID 18 (M): CB 28.200 28.200 31.961 -3.761 RESID 18 (M): H 8.969 8.969 8.400 0.569 RESID 19 (T): N 119.810 119.810 117.579 2.231 RESID 19 (T): HA 4.207 4.207 4.275 -0.068 RESID 19 (T): CA 59.018 59.018 61.577 -2.559 RESID 19 (T): CB 68.300 68.300 70.050 -1.750 RESID 19 (T): H 9.085 9.085 8.263 0.822 RESID 20 (E): N 121.400 121.400 120.450 0.950 RESID 20 (E): HA 3.764 3.764 3.942 -0.178 RESID 20 (E): CA 57.632 57.632 60.279 -2.647 RESID 20 (E): CB 26.600 26.600 29.247 -2.647 RESID 20 (E): H 9.134 9.134 8.930 0.204 RESID 21 (A): N 120.170 120.170 121.341 -1.171 RESID 21 (A): HA 4.168 4.168 4.091 0.077 RESID 21 (A): CA 52.530 52.530 55.059 -2.529 RESID 21 (A): CB 15.200 15.200 17.949 -2.749 RESID 21 (A): H 8.298 8.298 7.983 0.315 RESID 22 (C): N 119.368 119.368 116.936 2.432 RESID 22 (C): HA 3.712 3.712 4.147 -0.435 RESID 22 (C): CA 59.660 59.660 63.472 -3.812 RESID 22 (C): CB 24.270 24.270 27.607 -3.337 RESID 22 (C): H 7.996 7.996 7.636 0.360 RESID 23 (L): N 124.988 124.988 121.255 3.733 RESID 23 (L): HA 3.961 3.961 4.053 -0.092 RESID 23 (L): CA 56.180 56.180 57.272 -1.092 RESID 23 (L): CB 38.220 38.220 41.030 -2.810 RESID 23 (L): H 8.576 8.576 7.819 0.757 RESID 24 (N): N 119.040 119.040 118.552 0.488 RESID 24 (N): HA 4.333 4.333 4.283 0.050 RESID 24 (N): CA 54.010 54.010 56.818 -2.808 RESID 24 (N): CB 35.200 35.200 38.539 -3.339 RESID 24 (N): H 8.548 8.548 8.650 -0.102 RESID 25 (Q): N 118.654 118.654 119.168 -0.514 RESID 25 (Q): HA 4.125 4.125 4.038 0.087 RESID 25 (Q): CA 56.216 56.216 59.432 -3.216 RESID 25 (Q): CB 26.300 26.300 28.536 -2.236 RESID 25 (Q): H 8.465 8.465 8.251 0.214 RESID 26 (S): N 118.657 118.657 116.932 1.725 RESID 26 (S): HA 3.896 3.896 4.067 -0.171 RESID 26 (S): CA 61.310 61.310 62.088 -0.778 RESID 26 (S): CB 59.973 59.973 63.052 -3.079 RESID 26 (S): H 8.619 8.619 8.161 0.458 RESID 27 (L): N 121.907 121.907 122.690 -0.783 RESID 27 (L): HA 3.835 3.835 3.839 -0.004 RESID 27 (L): CA 55.876 55.876 58.045 -2.169 RESID 27 (L): CB 38.766 38.766 41.694 -2.929 RESID 27 (L): H 8.336 8.336 8.380 -0.044 RESID 28 (D): N 117.799 117.799 118.976 -1.177 RESID 28 (D): HA 4.463 4.463 4.367 0.096 RESID 28 (D): CA 54.917 54.917 57.640 -2.723 RESID 28 (D): CB 37.800 37.800 40.871 -3.071 RESID 28 (D): H 8.075 8.075 8.548 -0.473 RESID 29 (A): N 123.542 123.542 122.266 1.276 RESID 29 (A): HA 4.128 4.128 4.108 0.020 RESID 29 (A): CA 52.174 52.174 55.021 -2.847 RESID 29 (A): CB 16.100 16.100 18.512 -2.412 RESID 29 (A): H 7.981 7.981 7.721 0.260 RESID 30 (L): N 118.843 118.843 119.642 -0.799 RESID 30 (L): HA 3.789 3.789 3.920 -0.131 RESID 30 (L): CA 55.500 55.500 58.242 -2.742 RESID 30 (L): CB 39.500 39.500 41.759 -2.259 RESID 30 (L): H 8.436 8.436 8.448 -0.012 RESID 31 (L): N 122.068 122.068 120.657 1.411 RESID 31 (L): HA 4.157 4.157 4.123 0.034 RESID 31 (L): CA 55.650 55.650 57.408 -1.758 RESID 31 (L): CB 39.600 39.600 40.697 -1.097 RESID 31 (L): H 8.515 8.515 8.291 0.224 RESID 32 (S): N 116.160 116.160 115.562 0.598 RESID 32 (S): HA 4.192 4.192 4.204 -0.012 RESID 32 (S): CA 58.900 58.900 60.959 -2.059 RESID 32 (S): CB 60.318 60.318 63.268 -2.950 RESID 32 (S): H 8.322 8.322 8.332 -0.010 RESID 33 (R): N 118.340 118.340 118.307 0.033 RESID 33 (R): HA 4.381 4.381 4.517 -0.136 RESID 33 (R): CA 52.723 52.723 55.541 -2.818 RESID 33 (R): CB 28.300 28.300 30.534 -2.234 RESID 33 (R): H 7.185 7.185 7.548 -0.363 RESID 34 (D): N 117.363 117.363 119.058 -1.695 RESID 34 (D): HA 4.446 4.446 4.346 0.100 RESID 34 (D): CA 52.790 52.790 55.204 -2.414 RESID 34 (D): CB 36.200 36.200 40.314 -4.114 RESID 34 (D): H 8.141 8.141 7.845 0.296 RESID 35 (L): N 114.606 114.606 118.381 -3.775 RESID 35 (L): HA 4.448 4.448 4.505 -0.057 RESID 35 (L): CA 52.600 52.600 55.339 -2.739 RESID 35 (L): CB 42.100 42.100 43.257 -1.157 RESID 35 (L): H 8.301 8.301 8.245 0.056 RESID 36 (I): N 114.340 114.340 118.756 -4.416 RESID 36 (I): HA 4.999 4.999 4.511 0.488 RESID 36 (I): CA 55.200 55.200 60.139 -4.939 RESID 36 (I): CB 39.800 39.800 40.658 -0.858 RESID 36 (I): H 7.074 7.074 7.314 -0.240 RESID 37 (M): N 126.036 126.036 126.835 -0.799 RESID 37 (M): HA 4.554 4.554 4.642 -0.088 RESID 37 (M): CA 52.032 52.032 54.963 -2.931 RESID 37 (M): CB 31.300 31.300 33.199 -1.899 RESID 37 (M): H 9.480 9.480 8.887 0.593 RESID 38 (K): N 125.180 125.180 123.807 1.373 RESID 38 (K): HA 3.865 3.865 3.920 -0.055 RESID 38 (K): CA 57.690 57.690 60.004 -2.314 RESID 38 (K): CB 29.444 29.444 32.145 -2.701 RESID 38 (K): H 9.067 9.067 8.810 0.257 RESID 39 (E): N 116.922 116.922 118.679 -1.757 RESID 39 (E): HA 4.089 4.089 4.040 0.049 RESID 39 (E): CA 57.470 57.470 60.037 -2.567 RESID 39 (E): CB 26.200 26.200 29.411 -3.211 RESID 39 (E): H 9.492 9.492 8.696 0.796 RESID 40 (D): N 118.959 118.959 119.280 -0.321 RESID 40 (D): HA 4.738 4.738 4.482 0.256 RESID 40 (D): CA 54.530 54.530 57.422 -2.892 RESID 40 (D): CB 38.300 38.300 40.767 -2.467 RESID 40 (D): H 6.992 6.992 7.753 -0.761 RESID 41 (Y): N 122.900 122.900 121.454 1.446 RESID 41 (Y): HA 3.904 3.904 4.050 -0.146 RESID 41 (Y): CA 59.190 59.190 62.072 -2.882 RESID 41 (Y): CB 35.800 35.800 38.755 -2.955 RESID 41 (Y): H 8.407 8.407 8.726 -0.319 RESID 42 (E): N 120.324 120.324 118.434 1.890 RESID 42 (E): HA 4.009 4.009 4.102 -0.093 RESID 42 (E): CA 56.514 56.514 59.110 -2.596 RESID 42 (E): CB 26.218 26.218 29.814 -3.595 RESID 42 (E): H 8.701 8.701 8.141 0.560 RESID 43 (L): N 121.288 121.288 120.195 1.093 RESID 43 (L): HA 4.005 4.005 4.134 -0.129 RESID 43 (L): CA 55.312 55.312 57.461 -2.149 RESID 43 (L): CB 39.650 39.650 41.944 -2.294 RESID 43 (L): H 7.728 7.728 7.886 -0.158 RESID 44 (V): N 116.373 116.373 116.472 -0.099 RESID 44 (V): HA 3.386 3.386 3.893 -0.507 RESID 44 (V): CA 64.061 64.061 64.592 -0.531 RESID 44 (V): CB 29.283 29.283 32.097 -2.814 RESID 44 (V): H 7.728 7.728 8.298 -0.570 RESID 45 (S): N 110.623 110.623 113.282 -2.659 RESID 45 (S): HA 3.828 3.828 4.329 -0.501 RESID 45 (S): CA 59.060 59.060 59.660 -0.600 RESID 45 (S): CB 60.756 60.756 63.142 -2.386 RESID 45 (S): H 7.988 7.988 7.557 0.431 RESID 46 (T): N 107.485 107.485 117.069 -9.584 RESID 46 (T): HA 4.304 4.304 4.212 0.092 RESID 46 (T): CA 59.241 59.241 63.941 -4.700 RESID 46 (T): CB 67.300 67.300 69.103 -1.803 RESID 46 (T): H 7.545 7.545 8.089 -0.544 RESID 47 (K): N 123.730 123.730 121.483 2.247 RESID 47 (K): HA 4.459 4.459 4.328 0.131 RESID 47 (K): CA 50.750 50.750 55.034 -4.284 RESID 47 (K): CB 27.230 27.230 32.068 -4.838 RESID 47 (K): H 7.265 7.265 7.731 -0.466 RESID 48 (P): HA 4.418 4.418 4.416 0.002 RESID 48 (P): CA 62.560 62.560 63.948 -1.388 RESID 48 (P): CB 30.200 30.200 32.266 -2.066 RESID 49 (T): N 106.170 106.170 110.438 -4.268 RESID 49 (T): HA 4.823 4.823 4.539 0.284 RESID 49 (T): CA 55.500 55.500 60.258 -4.758 RESID 49 (T): CB 70.400 70.400 71.871 -1.471 RESID 49 (T): H 6.983 6.983 7.580 -0.597 RESID 50 (R): N 123.800 123.800 121.788 2.012 RESID 50 (R): HA 3.781 3.781 4.038 -0.257 RESID 50 (R): CA 58.230 58.230 60.266 -2.036 RESID 50 (R): CB 27.200 27.200 29.365 -2.165 RESID 50 (R): H 9.018 9.018 8.845 0.173 RESID 51 (T): N 108.160 108.160 111.735 -3.575 RESID 51 (T): HA 3.821 3.821 4.021 -0.200 RESID 51 (T): CA 63.278 63.278 66.635 -3.357 RESID 51 (T): CB 65.820 65.820 68.023 -2.203 RESID 51 (T): H 8.145 8.145 8.358 -0.213 RESID 52 (S): N 115.791 115.791 118.053 -2.262 RESID 52 (S): HA 4.189 4.189 4.260 -0.071 RESID 52 (S): CA 58.989 58.989 61.711 -2.722 RESID 52 (S): CB 60.450 60.450 62.874 -2.424 RESID 52 (S): H 7.543 7.543 7.877 -0.334 RESID 53 (K): N 124.912 124.912 123.109 1.803 RESID 53 (K): HA 4.034 4.034 4.118 -0.084 RESID 53 (K): CA 58.178 58.178 59.463 -1.285 RESID 53 (K): CB 32.280 32.280 32.322 -0.042 RESID 53 (K): H 8.357 8.357 7.535 0.822 RESID 54 (V): N 118.360 118.360 118.652 -0.292 RESID 54 (V): HA 3.395 3.395 3.706 -0.311 RESID 54 (V): CA 64.391 64.391 66.134 -1.743 RESID 54 (V): CB 29.200 29.200 30.955 -1.755 RESID 54 (V): H 8.484 8.484 7.704 0.780 RESID 55 (R): N 118.620 118.620 119.341 -0.721 RESID 55 (R): HA 3.590 3.590 3.948 -0.358 RESID 55 (R): CA 58.171 58.171 59.698 -1.527 RESID 55 (R): CB 27.000 27.000 29.715 -2.715 RESID 55 (R): H 8.536 8.536 7.706 0.830 RESID 56 (Q): N 117.242 117.242 119.089 -1.847 RESID 56 (Q): HA 4.000 4.000 4.106 -0.106 RESID 56 (Q): CA 55.366 55.366 58.678 -3.312 RESID 56 (Q): CB 25.180 25.180 28.477 -3.297 RESID 56 (Q): H 7.747 7.747 7.940 -0.193 RESID 57 (L): N 122.660 122.660 121.381 1.279 RESID 57 (L): HA 4.012 4.012 4.226 -0.214 RESID 57 (L): CA 55.600 55.600 58.170 -2.570 RESID 57 (L): CB 38.600 38.600 42.104 -3.504 RESID 57 (L): H 8.505 8.505 7.770 0.735 RESID 58 (L): N 119.982 119.982 117.635 2.347 RESID 58 (L): HA 4.066 4.066 3.920 0.146 RESID 58 (L): CA 55.131 55.131 57.704 -2.573 RESID 58 (L): CB 36.900 36.900 41.026 -4.126 RESID 58 (L): H 8.618 8.618 8.410 0.208 RESID 59 (D): N 123.260 123.260 119.148 4.112 RESID 59 (D): HA 4.412 4.412 4.433 -0.021 RESID 59 (D): CA 54.498 54.498 57.227 -2.729 RESID 59 (D): CB 37.126 37.126 41.147 -4.021 RESID 59 (D): H 8.604 8.604 7.644 0.960 RESID 60 (T): N 117.307 117.307 115.562 1.745 RESID 60 (T): HA 3.882 3.882 3.870 0.012 RESID 60 (T): CA 63.400 63.400 66.283 -2.883 RESID 60 (T): CB 66.060 66.060 68.159 -2.099 RESID 60 (T): H 8.014 8.014 7.621 0.393 RESID 61 (T): N 119.500 119.500 117.242 2.258 RESID 61 (T): HA 3.328 3.328 3.981 -0.653 RESID 61 (T): CA 63.940 63.940 67.648 -3.708 RESID 61 (T): CB 65.600 65.600 68.744 -3.144 RESID 61 (T): H 7.956 7.956 8.285 -0.329 RESID 62 (D): N 119.750 119.750 119.971 -0.221 RESID 62 (D): HA 4.336 4.336 4.532 -0.196 RESID 62 (D): CA 54.325 54.325 56.232 -1.907 RESID 62 (D): CB 38.011 38.011 40.835 -2.824 RESID 62 (D): H 7.577 7.577 7.747 -0.170 RESID 63 (I): N 115.130 115.130 119.620 -4.490 RESID 63 (I): HA 4.015 4.015 3.765 0.250 RESID 63 (I): CA 59.300 59.300 63.232 -3.932 RESID 63 (I): CB 36.075 36.075 37.841 -1.766 RESID 63 (I): H 7.023 7.023 7.341 -0.318 RESID 64 (Q): N 117.979 117.979 118.470 -0.491 RESID 64 (Q): HA 4.162 4.162 4.344 -0.182 RESID 64 (Q): CA 53.299 53.299 55.928 -2.628 RESID 64 (Q): CB 27.000 27.000 29.820 -2.820 RESID 64 (Q): H 7.708 7.708 7.431 0.277 RESID 65 (G): N 106.950 106.950 109.184 -2.234 RESID 65 (G): CA 42.752 42.752 44.886 -2.134 RESID 65 (G): H 8.165 8.165 8.042 0.123 RESID 66 (E): N 121.310 121.310 121.084 0.226 RESID 66 (E): HA 4.584 4.584 3.762 0.822 RESID 66 (E): CA 55.940 55.940 58.253 -2.313 RESID 66 (E): CB 27.300 27.300 29.413 -2.114 RESID 66 (E): H 8.368 8.368 8.772 -0.404 RESID 67 (E): N 118.263 118.263 117.070 1.193 RESID 67 (E): HA 3.960 3.960 4.439 -0.479 RESID 67 (E): CA 57.000 57.000 57.449 -0.449 RESID 67 (E): CB 26.000 26.000 30.532 -4.532 RESID 67 (E): H 8.664 8.664 8.519 0.145 RESID 68 (F): N 120.630 120.630 120.286 0.344 RESID 68 (F): HA 3.929 3.929 4.399 -0.470 RESID 68 (F): CA 57.200 57.200 61.307 -4.107 RESID 68 (F): CB 37.957 37.957 39.517 -1.560 RESID 68 (F): H 7.674 7.674 8.841 -1.167 RESID 69 (A): N 118.987 118.987 119.924 -0.937 RESID 69 (A): HA 3.923 3.923 4.316 -0.393 RESID 69 (A): CA 52.616 52.616 53.787 -1.171 RESID 69 (A): CB 16.200 16.200 18.786 -2.586 RESID 69 (A): H 7.972 7.972 8.604 -0.632 RESID 70 (K): N 116.851 116.851 119.038 -2.187 RESID 70 (K): HA 3.502 3.502 4.041 -0.539 RESID 70 (K): CA 58.134 58.134 59.257 -1.123 RESID 70 (K): CB 30.300 30.300 31.673 -1.373 RESID 70 (K): H 8.780 8.780 7.543 1.237 RESID 71 (V): N 118.430 118.430 120.412 -1.982 RESID 71 (V): HA 3.498 3.498 3.809 -0.311 RESID 71 (V): CA 63.748 63.748 65.500 -1.752 RESID 71 (V): CB 29.000 29.000 31.302 -2.303 RESID 71 (V): H 7.189 7.189 7.782 -0.593 RESID 72 (I): N 118.600 118.600 120.376 -1.776 RESID 72 (I): HA 3.496 3.496 3.869 -0.373 RESID 72 (I): CA 62.221 62.221 64.322 -2.101 RESID 72 (I): CB 35.200 35.200 37.112 -1.912 RESID 72 (I): H 6.938 6.938 7.222 -0.284 RESID 73 (V): N 117.817 117.817 120.113 -2.296 RESID 73 (V): HA 3.420 3.420 3.774 -0.354 RESID 73 (V): CA 65.000 65.000 66.480 -1.480 RESID 73 (V): CB 28.790 28.790 30.610 -1.820 RESID 73 (V): H 8.194 8.194 7.817 0.377 RESID 74 (Q): N 117.151 117.151 120.524 -3.373 RESID 74 (Q): HA 3.632 3.632 3.933 -0.301 RESID 74 (Q): CA 55.932 55.932 58.970 -3.038 RESID 74 (Q): CB 25.700 25.700 27.866 -2.166 RESID 74 (Q): H 7.972 7.972 8.596 -0.624 RESID 75 (K): N 117.073 117.073 120.790 -3.717 RESID 75 (K): HA 4.051 4.051 4.087 -0.036 RESID 75 (K): CA 54.643 54.643 58.664 -4.021 RESID 75 (K): CB 27.400 27.400 31.871 -4.471 RESID 75 (K): H 8.182 8.182 8.074 0.108 RESID 76 (L): N 124.643 124.643 120.138 4.505 RESID 76 (L): HA 4.134 4.134 4.009 0.125 RESID 76 (L): CA 56.565 56.565 58.554 -1.989 RESID 76 (L): CB 39.300 39.300 41.912 -2.612 RESID 76 (L): H 8.424 8.424 8.555 -0.131 RESID 77 (K): N 120.290 120.290 119.185 1.105 RESID 77 (K): HA 3.224 3.224 3.948 -0.724 RESID 77 (K): CA 57.324 57.324 58.785 -1.461 RESID 77 (K): CB 29.300 29.300 31.463 -2.163 RESID 77 (K): H 7.679 7.679 8.020 -0.341 RESID 78 (D): N 122.467 122.467 120.588 1.879 RESID 78 (D): HA 4.268 4.268 4.492 -0.224 RESID 78 (D): CA 54.300 54.300 56.710 -2.410 RESID 78 (D): CB 37.850 37.850 40.701 -2.851 RESID 78 (D): H 9.051 9.051 8.462 0.589 RESID 79 (N): N 116.669 116.669 115.617 1.052 RESID 79 (N): HA 4.548 4.548 4.703 -0.155 RESID 79 (N): CA 51.844 51.844 53.702 -1.858 RESID 79 (N): CB 36.500 36.500 39.084 -2.584 RESID 79 (N): H 7.687 7.687 7.992 -0.305 RESID 80 (K): N 116.647 116.647 117.809 -1.162 RESID 80 (K): HA 3.816 3.816 3.919 -0.103 RESID 80 (K): CA 54.310 54.310 57.189 -2.879 RESID 80 (K): CB 26.500 26.500 29.544 -3.044 RESID 80 (K): H 8.227 8.227 7.642 0.585 RESID 81 (Q): N 118.000 118.000 119.444 -1.444 RESID 81 (Q): HA 4.571 4.571 4.480 0.091 RESID 81 (Q): CA 53.759 53.759 55.166 -1.407 RESID 81 (Q): CB 22.400 22.400 28.228 -5.828 RESID 81 (Q): H 7.468 7.468 8.099 -0.631 RESID 82 (M): N 124.337 124.337 124.519 -0.182 RESID 82 (M): HA 4.458 4.458 4.259 0.199 RESID 82 (M): CA 54.240 54.240 57.702 -3.462 RESID 82 (M): CB 28.327 28.327 32.002 -3.675 RESID 82 (M): H 8.463 8.463 8.140 0.323 RESID 83 (G): N 109.140 109.140 107.155 1.985 RESID 83 (G): CA 43.860 43.860 46.200 -2.341 RESID 83 (G): H 8.769 8.769 8.469 0.300 RESID 84 (L): N 117.998 117.998 118.922 -0.924 RESID 84 (L): HA 4.378 4.378 4.546 -0.168 RESID 84 (L): CA 50.888 50.888 53.109 -2.221 RESID 84 (L): CB 39.460 39.460 40.394 -0.934 RESID 84 (L): H 6.854 6.854 7.588 -0.734 RESID 85 (Q): N 116.860 116.860 119.476 -2.616 RESID 85 (Q): HA 3.812 3.812 4.263 -0.451 RESID 85 (Q): CA 52.690 52.690 59.979 -7.289 RESID 85 (Q): CB 25.307 25.307 27.285 -1.978 RESID 85 (Q): H 7.053 7.053 7.488 -0.435 RESID 86 (P): HA 4.695 4.695 4.595 0.100 RESID 86 (P): CA 59.056 59.056 62.354 -3.298 RESID 86 (P): CB 31.900 31.900 29.625 2.276 RESID 87 (Y): N 122.803 122.803 124.011 -1.208 RESID 87 (Y): HA 4.000 4.000 4.348 -0.348 RESID 87 (Y): CA 55.057 55.057 58.645 -3.588 RESID 87 (Y): CB 35.253 35.253 38.325 -3.072 RESID 87 (Y): H 8.741 8.741 8.372 0.369 RESID 88 (P): HA 4.429 4.429 4.504 -0.075 RESID 88 (P): CA 59.760 59.760 61.493 -1.733 RESID 88 (P): CB 28.680 28.680 32.442 -3.762 RESID 89 (E): N 122.867 122.867 119.995 2.872 RESID 89 (E): HA 4.165 4.165 4.284 -0.119 RESID 89 (E): CA 53.698 53.698 56.754 -3.055 RESID 89 (E): CB 26.800 26.800 27.169 -0.369 RESID 89 (E): H 8.537 8.537 8.750 -0.213 RESID 90 (I): N 121.378 121.378 116.858 4.520 RESID 90 (I): HA 4.155 4.155 3.970 0.185 RESID 90 (I): CA 57.739 57.739 61.930 -4.191 RESID 90 (I): CB 36.157 36.157 36.648 -0.491 RESID 90 (I): H 7.876 7.876 7.748 0.128 RESID 91 (L): N 125.900 125.900 120.609 5.291 RESID 91 (L): HA 4.377 4.377 4.480 -0.103 RESID 91 (L): CA 52.140 52.140 54.164 -2.024 RESID 91 (L): CB 39.900 39.900 41.628 -1.728 RESID 91 (L): H 8.166 8.166 7.673 0.492 RESID 92 (V): N 122.646 122.646 117.066 5.580 RESID 92 (V): HA 4.072 4.072 3.546 0.526 RESID 92 (V): CA 59.524 59.524 64.891 -5.367 RESID 92 (V): CB 30.131 30.131 30.489 -0.358 RESID 92 (V): H 8.139 8.139 7.998 0.141 RESID 93 (V): N 124.768 124.768 116.113 8.655 RESID 93 (V): HA 4.105 4.105 3.732 0.373 RESID 93 (V): CA 59.400 59.400 64.459 -5.059 RESID 93 (V): CB 30.156 30.156 30.501 -0.345 RESID 93 (V): H 8.195 8.195 7.962 0.233 RESID 94 (S): N 120.332 120.332 115.664 4.668 RESID 94 (S): HA 4.406 4.406 4.473 -0.067 RESID 94 (S): CA 55.422 55.422 58.172 -2.750 RESID 94 (S): CB 61.182 61.182 64.033 -2.851 RESID 94 (S): H 8.366 8.366 8.098 0.268 RESID 95 (R): N 123.446 123.446 122.110 1.336 RESID 95 (R): HA 4.362 4.362 4.469 -0.107 RESID 95 (R): CA 53.172 53.172 56.481 -3.309 RESID 95 (R): CB 28.420 28.420 31.108 -2.688 RESID 95 (R): H 8.344 8.344 7.852 0.492 RESID 96 (S): N 118.880 118.880 120.095 -1.215 RESID 96 (S): HA 4.365 4.365 4.516 -0.151 RESID 96 (S): CA 53.113 53.113 57.248 -4.135 RESID 96 (S): CB 60.720 60.720 64.004 -3.284 RESID 96 (S): H 8.337 8.337 8.366 -0.029 RESID 97 (P): HA 4.417 4.417 4.552 -0.135 RESID 97 (P): CA 60.867 60.867 62.846 -1.980 RESID 97 (P): CB 29.480 29.480 32.168 -2.688 RESID 98 (S): N 115.531 115.531 116.555 -1.024 RESID 98 (S): HA 4.366 4.366 4.572 -0.206 RESID 98 (S): CA 55.740 55.740 58.158 -2.418 RESID 98 (S): CB 60.900 60.900 64.018 -3.118 RESID 98 (S): H 8.221 8.221 8.331 -0.110 RESID 99 (L): N 124.050 124.050 120.961 3.089 RESID 99 (L): HA 4.285 4.285 4.090 0.195 RESID 99 (L): CA 52.818 52.818 55.766 -2.948 RESID 99 (L): CB 39.687 39.687 41.686 -1.999 RESID 99 (L): H 8.134 8.134 8.116 0.018 RESID 100 (N): N 119.267 119.267 117.865 1.402 RESID 100 (N): HA 4.622 4.622 4.893 -0.271 RESID 100 (N): CA 50.635 50.635 53.170 -2.535 RESID 100 (N): CB 35.900 35.900 39.044 -3.144 RESID 100 (N): H 8.309 8.309 8.109 0.200 RESID 101 (L): N 122.380 122.380 118.832 3.548 RESID 101 (L): HA 4.270 4.270 4.853 -0.583 RESID 101 (L): CA 52.860 52.860 54.269 -1.409 RESID 101 (L): CB 39.600 39.600 43.433 -3.833 RESID 101 (L): H 8.075 8.075 7.461 0.614 RESID 102 (L): N 121.792 121.792 119.234 2.558 RESID 102 (L): HA 4.270 4.270 4.090 0.180 RESID 102 (L): CA 53.125 53.125 55.636 -2.511 RESID 102 (L): CB 39.370 39.370 41.565 -2.195 RESID 102 (L): H 8.050 8.050 8.588 -0.538 RESID 103 (Q): N 120.220 120.220 119.170 1.050 RESID 103 (Q): HA 4.260 4.260 3.937 0.323 RESID 103 (Q): CA 53.160 53.160 56.216 -3.056 RESID 103 (Q): CB 26.700 26.700 28.360 -1.659 RESID 103 (Q): H 8.116 8.116 8.164 -0.048 RESID 104 (N): N 119.950 119.950 121.482 -1.532 RESID 104 (N): HA 4.661 4.661 4.549 0.112 RESID 104 (N): CA 50.700 50.700 54.304 -3.604 RESID 104 (N): CB 36.200 36.200 39.004 -2.804 RESID 104 (N): H 8.325 8.325 8.686 -0.361 RESID 105 (K): N 122.220 122.220 123.251 -1.031 RESID 105 (K): HA 4.346 4.346 4.646 -0.300 RESID 105 (K): CA 53.600 53.600 55.635 -2.035 RESID 105 (K): CB 30.400 30.400 33.839 -3.439 RESID 105 (K): H 8.214 8.214 8.832 -0.618 N HA C CA CB H RESID 3 (A): -17.743 -0.034 ----- -2.200 -3.235 3.397 RESID 4 (Q): 3.513 -0.337 ----- -1.287 -0.464 1.441 RESID 5 (Q): -2.408 -0.165 ----- -2.402 -2.258 0.236 RESID 6 (W): 2.253 -0.282 ----- -1.587 -3.649 -0.172 RESID 7 (I): -0.202 -0.284 ----- -2.060 -2.475 0.249 RESID 8 (Q): 0.115 -0.247 ----- -1.522 -3.279 -0.280 RESID 9 (S): -0.559 -0.304 ----- -0.954 -2.754 0.364 RESID 10 (K): -0.731 -0.117 ----- -3.481 -4.071 -0.763 RESID 11 (R): 2.341 -0.413 ----- -0.404 -0.496 -0.866 RESID 12 (E): -1.373 -0.545 ----- -1.412 -4.279 0.126 RESID 13 (D): -2.185 -0.013 ----- -2.607 -3.473 -0.090 RESID 14 (I): 0.776 -0.269 ----- -1.073 -3.265 -0.045 RESID 15 (V): 3.296 -0.321 ----- -1.367 -2.230 -0.002 RESID 16 (N): -2.559 -0.056 ----- -1.511 -2.163 0.134 RESID 17 (Q): -2.119 -0.193 ----- -1.228 -2.357 0.501 RESID 18 (M): 0.316 -0.429 ----- -0.042 -3.761 0.569 RESID 19 (T): 2.231 -0.068 ----- -2.559 -1.750 0.822 RESID 20 (E): 0.950 -0.178 ----- -2.647 -2.647 0.204 RESID 21 (A): -1.171 0.077 ----- -2.529 -2.749 0.315 RESID 22 (C): 2.432 -0.435 ----- -3.812 -3.337 0.360 RESID 23 (L): 3.733 -0.092 ----- -1.092 -2.810 0.757 RESID 24 (N): 0.488 0.050 ----- -2.808 -3.339 -0.102 RESID 25 (Q): -0.514 0.087 ----- -3.216 -2.236 0.214 RESID 26 (S): 1.725 -0.171 ----- -0.778 -3.079 0.458 RESID 27 (L): -0.783 -0.004 ----- -2.169 -2.929 -0.044 RESID 28 (D): -1.177 0.096 ----- -2.723 -3.071 -0.473 RESID 29 (A): 1.276 0.020 ----- -2.847 -2.412 0.260 RESID 30 (L): -0.799 -0.131 ----- -2.742 -2.259 -0.012 RESID 31 (L): 1.411 0.034 ----- -1.758 -1.097 0.224 RESID 32 (S): 0.598 -0.012 ----- -2.059 -2.950 -0.010 RESID 33 (R): 0.033 -0.136 ----- -2.818 -2.234 -0.363 RESID 34 (D): -1.695 0.100 ----- -2.414 -4.114 0.296 RESID 35 (L): -3.775 -0.057 ----- -2.739 -1.157 0.056 RESID 36 (I): -4.416 0.488 ----- -4.939 -0.858 -0.240 RESID 37 (M): -0.799 -0.088 ----- -2.931 -1.899 0.593 RESID 38 (K): 1.373 -0.055 ----- -2.314 -2.701 0.257 RESID 39 (E): -1.757 0.049 ----- -2.567 -3.211 0.796 RESID 40 (D): -0.321 0.256 ----- -2.892 -2.467 -0.761 RESID 41 (Y): 1.446 -0.146 ----- -2.882 -2.955 -0.319 RESID 42 (E): 1.890 -0.093 ----- -2.596 -3.595 0.560 RESID 43 (L): 1.093 -0.129 ----- -2.149 -2.294 -0.158 RESID 44 (V): -0.099 -0.507 ----- -0.531 -2.814 -0.570 RESID 45 (S): -2.659 -0.501 ----- -0.600 -2.386 0.431 RESID 46 (T): -9.584 0.092 ----- -4.700 -1.803 -0.544 RESID 47 (K): 2.247 0.131 ----- -4.284 -4.838 -0.466 RESID 48 (P): ----- 0.002 ----- -1.388 -2.066 ----- RESID 49 (T): -4.268 0.284 ----- -4.758 -1.471 -0.597 RESID 50 (R): 2.012 -0.257 ----- -2.036 -2.165 0.173 RESID 51 (T): -3.575 -0.200 ----- -3.357 -2.203 -0.213 RESID 52 (S): -2.262 -0.071 ----- -2.722 -2.424 -0.334 RESID 53 (K): 1.803 -0.084 ----- -1.285 -0.042 0.822 RESID 54 (V): -0.292 -0.311 ----- -1.743 -1.755 0.780 RESID 55 (R): -0.721 -0.358 ----- -1.527 -2.715 0.830 RESID 56 (Q): -1.847 -0.106 ----- -3.312 -3.297 -0.193 RESID 57 (L): 1.279 -0.214 ----- -2.570 -3.504 0.735 RESID 58 (L): 2.347 0.146 ----- -2.573 -4.126 0.208 RESID 59 (D): 4.112 -0.021 ----- -2.729 -4.021 0.960 RESID 60 (T): 1.745 0.012 ----- -2.883 -2.099 0.393 RESID 61 (T): 2.258 -0.653 ----- -3.708 -3.144 -0.329 RESID 62 (D): -0.221 -0.196 ----- -1.907 -2.824 -0.170 RESID 63 (I): -4.490 0.250 ----- -3.932 -1.766 -0.318 RESID 64 (Q): -0.491 -0.182 ----- -2.628 -2.820 0.277 RESID 65 (G): -2.234 ----- ----- -2.134 ----- 0.123 RESID 66 (E): 0.226 0.822 ----- -2.313 -2.114 -0.404 RESID 67 (E): 1.193 -0.479 ----- -0.449 -4.532 0.145 RESID 68 (F): 0.344 -0.470 ----- -4.107 -1.560 -1.167 RESID 69 (A): -0.937 -0.393 ----- -1.171 -2.586 -0.632 RESID 70 (K): -2.187 -0.539 ----- -1.123 -1.373 1.237 RESID 71 (V): -1.982 -0.311 ----- -1.752 -2.303 -0.593 RESID 72 (I): -1.776 -0.373 ----- -2.101 -1.912 -0.284 RESID 73 (V): -2.296 -0.354 ----- -1.480 -1.820 0.377 RESID 74 (Q): -3.373 -0.301 ----- -3.038 -2.166 -0.624 RESID 75 (K): -3.717 -0.036 ----- -4.021 -4.471 0.108 RESID 76 (L): 4.505 0.125 ----- -1.989 -2.612 -0.131 RESID 77 (K): 1.105 -0.724 ----- -1.461 -2.163 -0.341 RESID 78 (D): 1.879 -0.224 ----- -2.410 -2.851 0.589 RESID 79 (N): 1.052 -0.155 ----- -1.858 -2.584 -0.305 RESID 80 (K): -1.162 -0.103 ----- -2.879 -3.044 0.585 RESID 81 (Q): -1.444 0.091 ----- -1.407 -5.828 -0.631 RESID 82 (M): -0.182 0.199 ----- -3.462 -3.675 0.323 RESID 83 (G): 1.985 ----- ----- -2.341 ----- 0.300 RESID 84 (L): -0.924 -0.168 ----- -2.221 -0.934 -0.734 RESID 85 (Q): -2.616 -0.451 ----- -7.289 -1.978 -0.435 RESID 86 (P): ----- 0.100 ----- -3.298 2.276 ----- RESID 87 (Y): -1.208 -0.348 ----- -3.588 -3.072 0.369 RESID 88 (P): ----- -0.075 ----- -1.733 -3.762 ----- RESID 89 (E): 2.872 -0.119 ----- -3.055 -0.369 -0.213 RESID 90 (I): 4.520 0.185 ----- -4.191 -0.491 0.128 RESID 91 (L): 5.291 -0.103 ----- -2.024 -1.728 0.492 RESID 92 (V): 5.580 0.526 ----- -5.367 -0.358 0.141 RESID 93 (V): 8.655 0.373 ----- -5.059 -0.345 0.233 RESID 94 (S): 4.668 -0.067 ----- -2.750 -2.851 0.268 RESID 95 (R): 1.336 -0.107 ----- -3.309 -2.688 0.492 RESID 96 (S): -1.215 -0.151 ----- -4.135 -3.284 -0.029 RESID 97 (P): ----- -0.135 ----- -1.980 -2.688 ----- RESID 98 (S): -1.024 -0.206 ----- -2.418 -3.118 -0.110 RESID 99 (L): 3.089 0.195 ----- -2.948 -1.999 0.018 RESID 100 (N): 1.402 -0.271 ----- -2.535 -3.144 0.200 RESID 101 (L): 3.548 -0.583 ----- -1.409 -3.833 0.614 RESID 102 (L): 2.558 0.180 ----- -2.511 -2.195 -0.538 RESID 103 (Q): 1.050 0.323 ----- -3.056 -1.659 -0.048 RESID 104 (N): -1.532 0.112 ----- -3.604 -2.804 -0.361 RESID 105 (K): -1.031 -0.300 ----- -2.035 -3.439 -0.618 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 100 Average Difference: -0.051 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 106 Average Difference: 0.101 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.743 ppm Count: 104 Average Difference: 2.473 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 2.772 ppm Count: 102 Average Difference: 2.527 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 100 Average Difference: -0.086 +/- 0.587 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 117.610 3.354 RESID 2 (I): HA 3.809 3.809 4.518 -0.709 RESID 2 (I): CA 61.675 61.675 61.770 -0.095 RESID 2 (I): CB 36.000 36.000 38.441 -2.441 RESID 2 (I): H 7.918 7.918 8.365 -0.447 RESID 3 (A): N 106.040 106.040 124.679 -18.639 RESID 3 (A): HA 4.049 4.049 4.028 0.021 RESID 3 (A): CA 53.240 53.240 55.205 -1.965 RESID 3 (A): CB 15.400 15.400 18.317 -2.917 RESID 3 (A): H 11.630 11.630 8.305 3.325 RESID 4 (Q): N 120.990 120.990 117.891 3.099 RESID 4 (Q): HA 3.737 3.737 3.943 -0.206 RESID 4 (Q): CA 57.403 57.403 59.507 -2.103 RESID 4 (Q): CB 26.800 26.800 27.715 -0.915 RESID 4 (Q): H 9.827 9.827 8.573 1.254 RESID 5 (Q): N 118.100 118.100 119.574 -1.474 RESID 5 (Q): HA 3.990 3.990 4.158 -0.168 RESID 5 (Q): CA 56.438 56.438 58.688 -2.250 RESID 5 (Q): CB 26.000 26.000 28.233 -2.233 RESID 5 (Q): H 8.519 8.519 8.109 0.410 RESID 6 (W): N 123.530 123.530 120.319 3.211 RESID 6 (W): HA 4.077 4.077 4.420 -0.343 RESID 6 (W): CA 59.920 59.920 60.975 -1.056 RESID 6 (W): CB 26.200 26.200 30.021 -3.821 RESID 6 (W): H 8.240 8.240 8.329 -0.089 RESID 7 (I): N 119.344 119.344 120.534 -1.190 RESID 7 (I): HA 3.287 3.287 3.594 -0.307 RESID 7 (I): CA 62.515 62.515 65.274 -2.759 RESID 7 (I): CB 34.890 34.890 38.101 -3.211 RESID 7 (I): H 8.621 8.621 8.423 0.198 RESID 8 (Q): N 115.903 115.903 117.585 -1.682 RESID 8 (Q): HA 3.880 3.880 4.172 -0.292 RESID 8 (Q): CA 56.300 56.300 57.735 -1.435 RESID 8 (Q): CB 25.000 25.000 28.195 -3.195 RESID 8 (Q): H 7.933 7.933 8.131 -0.198 RESID 9 (S): N 114.549 114.549 114.331 0.218 RESID 9 (S): HA 4.184 4.184 4.547 -0.363 RESID 9 (S): CA 58.192 58.192 58.325 -0.133 RESID 9 (S): CB 60.685 60.685 64.047 -3.362 RESID 9 (S): H 7.968 7.968 7.666 0.302 RESID 10 (K): N 120.004 120.004 120.562 -0.558 RESID 10 (K): HA 4.541 4.541 4.478 0.063 RESID 10 (K): CA 51.710 51.710 55.391 -3.681 RESID 10 (K): CB 28.700 28.700 32.753 -4.053 RESID 10 (K): H 7.264 7.264 8.192 -0.928 RESID 11 (R): N 122.460 122.460 121.283 1.177 RESID 11 (R): HA 3.556 3.556 3.822 -0.266 RESID 11 (R): CA 58.833 58.833 60.754 -1.921 RESID 11 (R): CB 29.200 29.200 29.866 -0.666 RESID 11 (R): H 6.859 6.859 7.867 -1.008 RESID 12 (E): N 115.146 115.146 117.212 -2.066 RESID 12 (E): HA 3.876 3.876 4.074 -0.198 RESID 12 (E): CA 56.171 56.171 59.243 -3.072 RESID 12 (E): CB 25.900 25.900 28.898 -2.998 RESID 12 (E): H 8.422 8.422 8.501 -0.079 RESID 13 (D): N 119.470 119.470 121.083 -1.613 RESID 13 (D): HA 4.409 4.409 4.384 0.025 RESID 13 (D): CA 54.461 54.461 57.497 -3.036 RESID 13 (D): CB 37.500 37.500 40.758 -3.258 RESID 13 (D): H 7.447 7.447 7.465 -0.018 RESID 14 (I): N 120.650 120.650 120.940 -0.290 RESID 14 (I): HA 3.358 3.358 3.592 -0.234 RESID 14 (I): CA 63.971 63.971 65.412 -1.441 RESID 14 (I): CB 34.700 34.700 37.792 -3.092 RESID 14 (I): H 8.255 8.255 8.510 -0.255 RESID 15 (V): N 119.480 119.480 118.412 1.068 RESID 15 (V): HA 3.416 3.416 3.765 -0.349 RESID 15 (V): CA 64.250 64.250 65.816 -1.566 RESID 15 (V): CB 28.700 28.700 30.873 -2.173 RESID 15 (V): H 8.057 8.057 8.284 -0.227 RESID 16 (N): N 113.947 113.947 116.964 -3.017 RESID 16 (N): HA 4.511 4.511 4.549 -0.038 RESID 16 (N): CA 53.280 53.280 55.475 -2.195 RESID 16 (N): CB 36.680 36.680 38.949 -2.268 RESID 16 (N): H 7.703 7.703 7.798 -0.095 RESID 17 (Q): N 115.168 115.168 117.944 -2.776 RESID 17 (Q): HA 4.298 4.298 4.286 0.012 RESID 17 (Q): CA 54.940 54.940 57.557 -2.617 RESID 17 (Q): CB 28.700 28.700 29.914 -1.214 RESID 17 (Q): H 8.166 8.166 7.864 0.302 RESID 18 (M): N 122.494 122.494 120.566 1.928 RESID 18 (M): HA 4.097 4.097 4.499 -0.402 RESID 18 (M): CA 55.343 55.343 55.375 -0.032 RESID 18 (M): CB 28.200 28.200 32.089 -3.889 RESID 18 (M): H 8.969 8.969 8.238 0.731 RESID 19 (T): N 119.810 119.810 117.605 2.205 RESID 19 (T): HA 4.207 4.207 4.302 -0.095 RESID 19 (T): CA 59.018 59.018 61.522 -2.504 RESID 19 (T): CB 68.300 68.300 70.026 -1.726 RESID 19 (T): H 9.085 9.085 8.435 0.650 RESID 20 (E): N 121.400 121.400 120.661 0.739 RESID 20 (E): HA 3.764 3.764 3.955 -0.191 RESID 20 (E): CA 57.632 57.632 60.332 -2.700 RESID 20 (E): CB 26.600 26.600 29.256 -2.656 RESID 20 (E): H 9.134 9.134 8.958 0.176 RESID 21 (A): N 120.170 120.170 121.447 -1.277 RESID 21 (A): HA 4.168 4.168 4.118 0.050 RESID 21 (A): CA 52.530 52.530 55.109 -2.579 RESID 21 (A): CB 15.200 15.200 18.054 -2.854 RESID 21 (A): H 8.298 8.298 7.829 0.469 RESID 22 (C): N 119.368 119.368 117.124 2.244 RESID 22 (C): HA 3.712 3.712 4.090 -0.378 RESID 22 (C): CA 59.660 59.660 63.687 -4.027 RESID 22 (C): CB 24.270 24.270 27.640 -3.370 RESID 22 (C): H 7.996 7.996 7.592 0.404 RESID 23 (L): N 124.988 124.988 122.063 2.925 RESID 23 (L): HA 3.961 3.961 3.996 -0.035 RESID 23 (L): CA 56.180 56.180 57.967 -1.787 RESID 23 (L): CB 38.220 38.220 41.822 -3.602 RESID 23 (L): H 8.576 8.576 8.278 0.298 RESID 24 (N): N 119.040 119.040 117.317 1.723 RESID 24 (N): HA 4.333 4.333 4.292 0.041 RESID 24 (N): CA 54.010 54.010 56.627 -2.617 RESID 24 (N): CB 35.200 35.200 38.448 -3.248 RESID 24 (N): H 8.548 8.548 8.531 0.017 RESID 25 (Q): N 118.654 118.654 119.004 -0.350 RESID 25 (Q): HA 4.125 4.125 4.017 0.108 RESID 25 (Q): CA 56.216 56.216 59.537 -3.321 RESID 25 (Q): CB 26.300 26.300 28.321 -2.021 RESID 25 (Q): H 8.465 8.465 8.454 0.011 RESID 26 (S): N 118.657 118.657 116.006 2.651 RESID 26 (S): HA 3.896 3.896 4.084 -0.188 RESID 26 (S): CA 61.310 61.310 61.671 -0.361 RESID 26 (S): CB 59.973 59.973 62.887 -2.914 RESID 26 (S): H 8.619 8.619 7.633 0.986 RESID 27 (L): N 121.907 121.907 122.259 -0.352 RESID 27 (L): HA 3.835 3.835 3.936 -0.101 RESID 27 (L): CA 55.876 55.876 58.038 -2.162 RESID 27 (L): CB 38.766 38.766 41.839 -3.073 RESID 27 (L): H 8.336 8.336 8.517 -0.181 RESID 28 (D): N 117.799 117.799 119.375 -1.576 RESID 28 (D): HA 4.463 4.463 4.410 0.053 RESID 28 (D): CA 54.917 54.917 57.227 -2.311 RESID 28 (D): CB 37.800 37.800 40.755 -2.955 RESID 28 (D): H 8.075 8.075 8.546 -0.471 RESID 29 (A): N 123.542 123.542 122.697 0.845 RESID 29 (A): HA 4.128 4.128 4.079 0.049 RESID 29 (A): CA 52.174 52.174 55.123 -2.949 RESID 29 (A): CB 16.100 16.100 18.392 -2.292 RESID 29 (A): H 7.981 7.981 7.915 0.066 RESID 30 (L): N 118.843 118.843 119.624 -0.781 RESID 30 (L): HA 3.789 3.789 3.894 -0.105 RESID 30 (L): CA 55.500 55.500 57.737 -2.237 RESID 30 (L): CB 39.500 39.500 41.594 -2.094 RESID 30 (L): H 8.436 8.436 8.355 0.081 RESID 31 (L): N 122.068 122.068 121.029 1.039 RESID 31 (L): HA 4.157 4.157 4.086 0.071 RESID 31 (L): CA 55.650 55.650 57.413 -1.764 RESID 31 (L): CB 39.600 39.600 40.524 -0.924 RESID 31 (L): H 8.515 8.515 8.495 0.020 RESID 32 (S): N 116.160 116.160 115.311 0.849 RESID 32 (S): HA 4.192 4.192 4.157 0.035 RESID 32 (S): CA 58.900 58.900 60.862 -1.962 RESID 32 (S): CB 60.318 60.318 63.011 -2.693 RESID 32 (S): H 8.322 8.322 8.297 0.025 RESID 33 (R): N 118.340 118.340 119.367 -1.027 RESID 33 (R): HA 4.381 4.381 4.295 0.086 RESID 33 (R): CA 52.723 52.723 56.188 -3.465 RESID 33 (R): CB 28.300 28.300 30.790 -2.490 RESID 33 (R): H 7.185 7.185 7.820 -0.635 RESID 34 (D): N 117.363 117.363 117.653 -0.290 RESID 34 (D): HA 4.446 4.446 4.354 0.092 RESID 34 (D): CA 52.790 52.790 55.133 -2.344 RESID 34 (D): CB 36.200 36.200 39.793 -3.593 RESID 34 (D): H 8.141 8.141 7.890 0.251 RESID 35 (L): N 114.606 114.606 117.726 -3.120 RESID 35 (L): HA 4.448 4.448 4.643 -0.195 RESID 35 (L): CA 52.600 52.600 54.633 -2.033 RESID 35 (L): CB 42.100 42.100 43.592 -1.492 RESID 35 (L): H 8.301 8.301 8.168 0.133 RESID 36 (I): N 114.340 114.340 120.386 -6.046 RESID 36 (I): HA 4.999 4.999 4.556 0.443 RESID 36 (I): CA 55.200 55.200 60.089 -4.889 RESID 36 (I): CB 39.800 39.800 40.651 -0.851 RESID 36 (I): H 7.074 7.074 7.405 -0.331 RESID 37 (M): N 126.036 126.036 127.827 -1.791 RESID 37 (M): HA 4.554 4.554 4.562 -0.008 RESID 37 (M): CA 52.032 52.032 55.875 -3.843 RESID 37 (M): CB 31.300 31.300 33.435 -2.135 RESID 37 (M): H 9.480 9.480 8.690 0.790 RESID 38 (K): N 125.180 125.180 124.567 0.613 RESID 38 (K): HA 3.865 3.865 3.876 -0.011 RESID 38 (K): CA 57.690 57.690 59.977 -2.287 RESID 38 (K): CB 29.444 29.444 31.766 -2.322 RESID 38 (K): H 9.067 9.067 8.926 0.141 RESID 39 (E): N 116.922 116.922 117.472 -0.550 RESID 39 (E): HA 4.089 4.089 4.094 -0.005 RESID 39 (E): CA 57.470 57.470 60.014 -2.543 RESID 39 (E): CB 26.200 26.200 29.152 -2.952 RESID 39 (E): H 9.492 9.492 8.756 0.736 RESID 40 (D): N 118.959 118.959 119.707 -0.748 RESID 40 (D): HA 4.738 4.738 4.575 0.163 RESID 40 (D): CA 54.530 54.530 56.588 -2.058 RESID 40 (D): CB 38.300 38.300 41.207 -2.907 RESID 40 (D): H 6.992 6.992 7.778 -0.786 RESID 41 (Y): N 122.900 122.900 121.745 1.155 RESID 41 (Y): HA 3.904 3.904 4.038 -0.134 RESID 41 (Y): CA 59.190 59.190 62.181 -2.990 RESID 41 (Y): CB 35.800 35.800 38.628 -2.828 RESID 41 (Y): H 8.407 8.407 8.781 -0.374 RESID 42 (E): N 120.324 120.324 118.272 2.052 RESID 42 (E): HA 4.009 4.009 4.121 -0.112 RESID 42 (E): CA 56.514 56.514 58.561 -2.047 RESID 42 (E): CB 26.218 26.218 29.846 -3.628 RESID 42 (E): H 8.701 8.701 7.971 0.730 RESID 43 (L): N 121.288 121.288 120.008 1.280 RESID 43 (L): HA 4.005 4.005 4.101 -0.096 RESID 43 (L): CA 55.312 55.312 57.463 -2.151 RESID 43 (L): CB 39.650 39.650 41.850 -2.200 RESID 43 (L): H 7.728 7.728 7.399 0.329 RESID 44 (V): N 116.373 116.373 115.790 0.583 RESID 44 (V): HA 3.386 3.386 3.884 -0.498 RESID 44 (V): CA 64.061 64.061 64.897 -0.836 RESID 44 (V): CB 29.283 29.283 32.086 -2.803 RESID 44 (V): H 7.728 7.728 8.131 -0.403 RESID 45 (S): N 110.623 110.623 110.861 -0.238 RESID 45 (S): HA 3.828 3.828 4.461 -0.633 RESID 45 (S): CA 59.060 59.060 59.775 -0.715 RESID 45 (S): CB 60.756 60.756 63.348 -2.592 RESID 45 (S): H 7.988 7.988 7.235 0.753 RESID 46 (T): N 107.485 107.485 117.680 -10.195 RESID 46 (T): HA 4.304 4.304 4.112 0.192 RESID 46 (T): CA 59.241 59.241 63.907 -4.666 RESID 46 (T): CB 67.300 67.300 69.123 -1.822 RESID 46 (T): H 7.545 7.545 7.930 -0.385 RESID 47 (K): N 123.730 123.730 121.060 2.670 RESID 47 (K): HA 4.459 4.459 4.316 0.143 RESID 47 (K): CA 50.750 50.750 55.315 -4.565 RESID 47 (K): CB 27.230 27.230 31.829 -4.599 RESID 47 (K): H 7.265 7.265 7.908 -0.643 RESID 48 (P): HA 4.418 4.418 4.445 -0.027 RESID 48 (P): CA 62.560 62.560 64.043 -1.483 RESID 48 (P): CB 30.200 30.200 32.527 -2.327 RESID 49 (T): N 106.170 106.170 109.597 -3.427 RESID 49 (T): HA 4.823 4.823 4.599 0.224 RESID 49 (T): CA 55.500 55.500 59.895 -4.395 RESID 49 (T): CB 70.400 70.400 72.150 -1.750 RESID 49 (T): H 6.983 6.983 7.604 -0.621 RESID 50 (R): N 123.800 123.800 122.566 1.234 RESID 50 (R): HA 3.781 3.781 3.956 -0.175 RESID 50 (R): CA 58.230 58.230 60.724 -2.494 RESID 50 (R): CB 27.200 27.200 29.345 -2.145 RESID 50 (R): H 9.018 9.018 8.840 0.178 RESID 51 (T): N 108.160 108.160 115.910 -7.750 RESID 51 (T): HA 3.821 3.821 3.994 -0.173 RESID 51 (T): CA 63.278 63.278 67.150 -3.872 RESID 51 (T): CB 65.820 65.820 68.215 -2.395 RESID 51 (T): H 8.145 8.145 8.237 -0.092 RESID 52 (S): N 115.791 115.791 116.232 -0.441 RESID 52 (S): HA 4.189 4.189 4.284 -0.095 RESID 52 (S): CA 58.989 58.989 60.703 -1.714 RESID 52 (S): CB 60.450 60.450 62.885 -2.435 RESID 52 (S): H 7.543 7.543 7.825 -0.282 RESID 53 (K): N 124.912 124.912 123.022 1.890 RESID 53 (K): HA 4.034 4.034 4.129 -0.095 RESID 53 (K): CA 58.178 58.178 59.608 -1.430 RESID 53 (K): CB 32.280 32.280 32.449 -0.169 RESID 53 (K): H 8.357 8.357 7.895 0.462 RESID 54 (V): N 118.360 118.360 117.793 0.567 RESID 54 (V): HA 3.395 3.395 3.686 -0.291 RESID 54 (V): CA 64.391 64.391 65.544 -1.153 RESID 54 (V): CB 29.200 29.200 30.673 -1.473 RESID 54 (V): H 8.484 8.484 7.845 0.639 RESID 55 (R): N 118.620 118.620 119.474 -0.854 RESID 55 (R): HA 3.590 3.590 3.932 -0.342 RESID 55 (R): CA 58.171 58.171 59.712 -1.541 RESID 55 (R): CB 27.000 27.000 29.732 -2.732 RESID 55 (R): H 8.536 8.536 7.612 0.924 RESID 56 (Q): N 117.242 117.242 118.674 -1.432 RESID 56 (Q): HA 4.000 4.000 4.066 -0.066 RESID 56 (Q): CA 55.366 55.366 58.583 -3.217 RESID 56 (Q): CB 25.180 25.180 28.693 -3.513 RESID 56 (Q): H 7.747 7.747 7.798 -0.051 RESID 57 (L): N 122.660 122.660 122.009 0.651 RESID 57 (L): HA 4.012 4.012 4.319 -0.307 RESID 57 (L): CA 55.600 55.600 57.893 -2.293 RESID 57 (L): CB 38.600 38.600 42.093 -3.493 RESID 57 (L): H 8.505 8.505 7.665 0.840 RESID 58 (L): N 119.982 119.982 117.561 2.421 RESID 58 (L): HA 4.066 4.066 4.023 0.043 RESID 58 (L): CA 55.131 55.131 57.435 -2.304 RESID 58 (L): CB 36.900 36.900 41.313 -4.413 RESID 58 (L): H 8.618 8.618 8.538 0.080 RESID 59 (D): N 123.260 123.260 118.890 4.370 RESID 59 (D): HA 4.412 4.412 4.441 -0.029 RESID 59 (D): CA 54.498 54.498 56.908 -2.410 RESID 59 (D): CB 37.126 37.126 41.476 -4.350 RESID 59 (D): H 8.604 8.604 7.730 0.874 RESID 60 (T): N 117.307 117.307 113.443 3.864 RESID 60 (T): HA 3.882 3.882 3.883 -0.001 RESID 60 (T): CA 63.400 63.400 65.961 -2.561 RESID 60 (T): CB 66.060 66.060 68.052 -1.992 RESID 60 (T): H 8.014 8.014 8.053 -0.039 RESID 61 (T): N 119.500 119.500 117.269 2.231 RESID 61 (T): HA 3.328 3.328 3.669 -0.341 RESID 61 (T): CA 63.940 63.940 67.243 -3.303 RESID 61 (T): CB 65.600 65.600 68.600 -3.000 RESID 61 (T): H 7.956 7.956 7.938 0.018 RESID 62 (D): N 119.750 119.750 119.894 -0.144 RESID 62 (D): HA 4.336 4.336 4.682 -0.346 RESID 62 (D): CA 54.325 54.325 56.314 -1.989 RESID 62 (D): CB 38.011 38.011 40.907 -2.896 RESID 62 (D): H 7.577 7.577 7.701 -0.124 RESID 63 (I): N 115.130 115.130 119.431 -4.301 RESID 63 (I): HA 4.015 4.015 3.818 0.197 RESID 63 (I): CA 59.300 59.300 63.166 -3.866 RESID 63 (I): CB 36.075 36.075 37.856 -1.781 RESID 63 (I): H 7.023 7.023 7.352 -0.329 RESID 64 (Q): N 117.979 117.979 118.109 -0.130 RESID 64 (Q): HA 4.162 4.162 4.314 -0.152 RESID 64 (Q): CA 53.299 53.299 56.177 -2.878 RESID 64 (Q): CB 27.000 27.000 30.070 -3.070 RESID 64 (Q): H 7.708 7.708 7.399 0.309 RESID 65 (G): N 106.950 106.950 108.310 -1.360 RESID 65 (G): CA 42.752 42.752 44.600 -1.848 RESID 65 (G): H 8.165 8.165 7.754 0.411 RESID 66 (E): N 121.310 121.310 122.094 -0.784 RESID 66 (E): HA 4.584 4.584 4.314 0.270 RESID 66 (E): CA 55.940 55.940 57.839 -1.899 RESID 66 (E): CB 27.300 27.300 27.561 -0.261 RESID 66 (E): H 8.368 8.368 8.738 -0.370 RESID 67 (E): N 118.263 118.263 118.257 0.006 RESID 67 (E): HA 3.960 3.960 4.459 -0.499 RESID 67 (E): CA 57.000 57.000 57.198 -0.198 RESID 67 (E): CB 26.000 26.000 30.884 -4.884 RESID 67 (E): H 8.664 8.664 8.341 0.323 RESID 68 (F): N 120.630 120.630 122.153 -1.523 RESID 68 (F): HA 3.929 3.929 4.203 -0.274 RESID 68 (F): CA 57.200 57.200 61.764 -4.564 RESID 68 (F): CB 37.957 37.957 39.239 -1.282 RESID 68 (F): H 7.674 7.674 8.203 -0.529 RESID 69 (A): N 118.987 118.987 120.905 -1.918 RESID 69 (A): HA 3.923 3.923 4.199 -0.276 RESID 69 (A): CA 52.616 52.616 55.097 -2.482 RESID 69 (A): CB 16.200 16.200 18.460 -2.260 RESID 69 (A): H 7.972 7.972 7.861 0.111 RESID 70 (K): N 116.851 116.851 118.692 -1.841 RESID 70 (K): HA 3.502 3.502 4.052 -0.550 RESID 70 (K): CA 58.134 58.134 59.634 -1.500 RESID 70 (K): CB 30.300 30.300 32.170 -1.870 RESID 70 (K): H 8.780 8.780 7.831 0.949 RESID 71 (V): N 118.430 118.430 120.447 -2.017 RESID 71 (V): HA 3.498 3.498 3.745 -0.247 RESID 71 (V): CA 63.748 63.748 65.245 -1.497 RESID 71 (V): CB 29.000 29.000 31.274 -2.274 RESID 71 (V): H 7.189 7.189 7.607 -0.418 RESID 72 (I): N 118.600 118.600 120.386 -1.786 RESID 72 (I): HA 3.496 3.496 3.655 -0.159 RESID 72 (I): CA 62.221 62.221 65.546 -3.325 RESID 72 (I): CB 35.200 35.200 37.801 -2.601 RESID 72 (I): H 6.938 6.938 7.553 -0.615 RESID 73 (V): N 117.817 117.817 118.609 -0.792 RESID 73 (V): HA 3.420 3.420 3.822 -0.402 RESID 73 (V): CA 65.000 65.000 66.037 -1.038 RESID 73 (V): CB 28.790 28.790 31.104 -2.314 RESID 73 (V): H 8.194 8.194 7.545 0.649 RESID 74 (Q): N 117.151 117.151 119.789 -2.638 RESID 74 (Q): HA 3.632 3.632 3.947 -0.315 RESID 74 (Q): CA 55.932 55.932 58.904 -2.972 RESID 74 (Q): CB 25.700 25.700 27.814 -2.114 RESID 74 (Q): H 7.972 7.972 8.605 -0.633 RESID 75 (K): N 117.073 117.073 119.384 -2.311 RESID 75 (K): HA 4.051 4.051 4.078 -0.027 RESID 75 (K): CA 54.643 54.643 58.931 -4.288 RESID 75 (K): CB 27.400 27.400 32.017 -4.617 RESID 75 (K): H 8.182 8.182 8.099 0.083 RESID 76 (L): N 124.643 124.643 120.495 4.148 RESID 76 (L): HA 4.134 4.134 4.378 -0.244 RESID 76 (L): CA 56.565 56.565 58.225 -1.660 RESID 76 (L): CB 39.300 39.300 42.041 -2.741 RESID 76 (L): H 8.424 8.424 7.763 0.661 RESID 77 (K): N 120.290 120.290 119.769 0.521 RESID 77 (K): HA 3.224 3.224 3.737 -0.513 RESID 77 (K): CA 57.324 57.324 59.250 -1.926 RESID 77 (K): CB 29.300 29.300 31.473 -2.173 RESID 77 (K): H 7.679 7.679 7.681 -0.002 RESID 78 (D): N 122.467 122.467 119.094 3.373 RESID 78 (D): HA 4.268 4.268 4.441 -0.173 RESID 78 (D): CA 54.300 54.300 56.580 -2.280 RESID 78 (D): CB 37.850 37.850 40.759 -2.909 RESID 78 (D): H 9.051 9.051 8.493 0.558 RESID 79 (N): N 116.669 116.669 116.104 0.565 RESID 79 (N): HA 4.548 4.548 4.692 -0.144 RESID 79 (N): CA 51.844 51.844 53.436 -1.592 RESID 79 (N): CB 36.500 36.500 39.260 -2.760 RESID 79 (N): H 7.687 7.687 7.846 -0.159 RESID 80 (K): N 116.647 116.647 117.456 -0.809 RESID 80 (K): HA 3.816 3.816 3.909 -0.093 RESID 80 (K): CA 54.310 54.310 57.332 -3.022 RESID 80 (K): CB 26.500 26.500 29.344 -2.844 RESID 80 (K): H 8.227 8.227 7.680 0.547 RESID 81 (Q): N 118.000 118.000 118.341 -0.341 RESID 81 (Q): HA 4.571 4.571 4.329 0.242 RESID 81 (Q): CA 53.759 53.759 56.146 -2.387 RESID 81 (Q): CB 22.400 22.400 29.082 -6.682 RESID 81 (Q): H 7.468 7.468 8.415 -0.947 RESID 82 (M): N 124.337 124.337 125.350 -1.013 RESID 82 (M): HA 4.458 4.458 4.446 0.012 RESID 82 (M): CA 54.240 54.240 56.546 -2.306 RESID 82 (M): CB 28.327 28.327 32.219 -3.892 RESID 82 (M): H 8.463 8.463 8.905 -0.442 RESID 83 (G): N 109.140 109.140 107.081 2.059 RESID 83 (G): CA 43.860 43.860 45.894 -2.034 RESID 83 (G): H 8.769 8.769 8.668 0.101 RESID 84 (L): N 117.998 117.998 117.498 0.500 RESID 84 (L): HA 4.378 4.378 4.590 -0.212 RESID 84 (L): CA 50.888 50.888 53.173 -2.285 RESID 84 (L): CB 39.460 39.460 40.972 -1.512 RESID 84 (L): H 6.854 6.854 7.198 -0.344 RESID 85 (Q): N 116.860 116.860 119.826 -2.966 RESID 85 (Q): HA 3.812 3.812 4.247 -0.435 RESID 85 (Q): CA 52.690 52.690 59.417 -6.727 RESID 85 (Q): CB 25.307 25.307 27.352 -2.045 RESID 85 (Q): H 7.053 7.053 7.797 -0.744 RESID 86 (P): HA 4.695 4.695 4.520 0.175 RESID 86 (P): CA 59.056 59.056 62.365 -3.309 RESID 86 (P): CB 31.900 31.900 29.546 2.354 RESID 87 (Y): N 122.803 122.803 123.946 -1.143 RESID 87 (Y): HA 4.000 4.000 4.202 -0.202 RESID 87 (Y): CA 55.057 55.057 58.659 -3.602 RESID 87 (Y): CB 35.253 35.253 38.146 -2.893 RESID 87 (Y): H 8.741 8.741 8.145 0.596 RESID 88 (P): HA 4.429 4.429 4.406 0.023 RESID 88 (P): CA 59.760 59.760 61.541 -1.781 RESID 88 (P): CB 28.680 28.680 32.526 -3.846 RESID 89 (E): N 122.867 122.867 119.962 2.905 RESID 89 (E): HA 4.165 4.165 4.333 -0.168 RESID 89 (E): CA 53.698 53.698 56.376 -2.678 RESID 89 (E): CB 26.800 26.800 27.444 -0.644 RESID 89 (E): H 8.537 8.537 8.756 -0.219 RESID 90 (I): N 121.378 121.378 117.868 3.510 RESID 90 (I): HA 4.155 4.155 4.006 0.149 RESID 90 (I): CA 57.739 57.739 61.553 -3.814 RESID 90 (I): CB 36.157 36.157 36.155 0.002 RESID 90 (I): H 7.876 7.876 7.920 -0.044 RESID 91 (L): N 125.900 125.900 121.495 4.405 RESID 91 (L): HA 4.377 4.377 4.468 -0.091 RESID 91 (L): CA 52.140 52.140 54.207 -2.067 RESID 91 (L): CB 39.900 39.900 42.829 -2.929 RESID 91 (L): H 8.166 8.166 7.887 0.279 RESID 92 (V): N 122.646 122.646 118.793 3.853 RESID 92 (V): HA 4.072 4.072 3.779 0.293 RESID 92 (V): CA 59.524 59.524 63.885 -4.361 RESID 92 (V): CB 30.131 30.131 29.863 0.268 RESID 92 (V): H 8.139 8.139 8.024 0.115 RESID 93 (V): N 124.768 124.768 118.594 6.174 RESID 93 (V): HA 4.105 4.105 4.495 -0.390 RESID 93 (V): CA 59.400 59.400 60.886 -1.486 RESID 93 (V): CB 30.156 30.156 33.602 -3.446 RESID 93 (V): H 8.195 8.195 7.919 0.276 RESID 94 (S): N 120.332 120.332 118.644 1.688 RESID 94 (S): HA 4.406 4.406 4.371 0.035 RESID 94 (S): CA 55.422 55.422 60.230 -4.809 RESID 94 (S): CB 61.182 61.182 63.439 -2.257 RESID 94 (S): H 8.366 8.366 8.578 -0.212 RESID 95 (R): N 123.446 123.446 119.067 4.379 RESID 95 (R): HA 4.362 4.362 4.469 -0.107 RESID 95 (R): CA 53.172 53.172 56.120 -2.948 RESID 95 (R): CB 28.420 28.420 30.778 -2.358 RESID 95 (R): H 8.344 8.344 7.894 0.450 RESID 96 (S): N 118.880 118.880 119.385 -0.505 RESID 96 (S): HA 4.365 4.365 4.502 -0.137 RESID 96 (S): CA 53.113 53.113 57.778 -4.665 RESID 96 (S): CB 60.720 60.720 63.761 -3.041 RESID 96 (S): H 8.337 8.337 8.321 0.016 RESID 97 (P): HA 4.417 4.417 4.626 -0.209 RESID 97 (P): CA 60.867 60.867 62.816 -1.949 RESID 97 (P): CB 29.480 29.480 31.902 -2.422 RESID 98 (S): N 115.531 115.531 119.037 -3.506 RESID 98 (S): HA 4.366 4.366 4.362 0.004 RESID 98 (S): CA 55.740 55.740 58.656 -2.916 RESID 98 (S): CB 60.900 60.900 63.432 -2.532 RESID 98 (S): H 8.221 8.221 8.534 -0.313 RESID 99 (L): N 124.050 124.050 121.193 2.857 RESID 99 (L): HA 4.285 4.285 4.059 0.226 RESID 99 (L): CA 52.818 52.818 55.065 -2.247 RESID 99 (L): CB 39.687 39.687 40.774 -1.087 RESID 99 (L): H 8.134 8.134 8.132 0.002 RESID 100 (N): N 119.267 119.267 118.560 0.707 RESID 100 (N): HA 4.622 4.622 4.479 0.143 RESID 100 (N): CA 50.635 50.635 53.897 -3.261 RESID 100 (N): CB 35.900 35.900 38.924 -3.024 RESID 100 (N): H 8.309 8.309 8.361 -0.052 RESID 101 (L): N 122.380 122.380 118.844 3.536 RESID 101 (L): HA 4.270 4.270 3.941 0.329 RESID 101 (L): CA 52.860 52.860 55.889 -3.030 RESID 101 (L): CB 39.600 39.600 42.264 -2.664 RESID 101 (L): H 8.075 8.075 7.744 0.331 RESID 102 (L): N 121.792 121.792 116.521 5.271 RESID 102 (L): HA 4.270 4.270 4.023 0.247 RESID 102 (L): CA 53.125 53.125 56.171 -3.046 RESID 102 (L): CB 39.370 39.370 41.459 -2.089 RESID 102 (L): H 8.050 8.050 8.396 -0.346 RESID 103 (Q): N 120.220 120.220 119.820 0.400 RESID 103 (Q): HA 4.260 4.260 4.374 -0.114 RESID 103 (Q): CA 53.160 53.160 56.117 -2.957 RESID 103 (Q): CB 26.700 26.700 27.789 -1.089 RESID 103 (Q): H 8.116 8.116 8.421 -0.305 RESID 104 (N): N 119.950 119.950 119.964 -0.014 RESID 104 (N): HA 4.661 4.661 4.921 -0.260 RESID 104 (N): CA 50.700 50.700 52.983 -2.283 RESID 104 (N): CB 36.200 36.200 40.837 -4.637 RESID 104 (N): H 8.325 8.325 7.876 0.449 RESID 105 (K): N 122.220 122.220 121.827 0.393 RESID 105 (K): HA 4.346 4.346 4.727 -0.381 RESID 105 (K): CA 53.600 53.600 55.972 -2.372 RESID 105 (K): CB 30.400 30.400 32.844 -2.444 RESID 105 (K): H 8.214 8.214 8.566 -0.352 N HA C CA CB H RESID 3 (A): -18.639 0.021 ----- -1.965 -2.917 3.325 RESID 4 (Q): 3.099 -0.206 ----- -2.103 -0.915 1.254 RESID 5 (Q): -1.474 -0.168 ----- -2.250 -2.233 0.410 RESID 6 (W): 3.211 -0.343 ----- -1.056 -3.821 -0.089 RESID 7 (I): -1.190 -0.307 ----- -2.759 -3.211 0.198 RESID 8 (Q): -1.682 -0.292 ----- -1.435 -3.195 -0.198 RESID 9 (S): 0.218 -0.363 ----- -0.133 -3.362 0.302 RESID 10 (K): -0.558 0.063 ----- -3.681 -4.053 -0.928 RESID 11 (R): 1.177 -0.266 ----- -1.921 -0.666 -1.008 RESID 12 (E): -2.066 -0.198 ----- -3.072 -2.998 -0.079 RESID 13 (D): -1.613 0.025 ----- -3.036 -3.258 -0.018 RESID 14 (I): -0.290 -0.234 ----- -1.441 -3.092 -0.255 RESID 15 (V): 1.068 -0.349 ----- -1.566 -2.173 -0.227 RESID 16 (N): -3.017 -0.038 ----- -2.195 -2.268 -0.095 RESID 17 (Q): -2.776 0.012 ----- -2.617 -1.214 0.302 RESID 18 (M): 1.928 -0.402 ----- -0.032 -3.889 0.731 RESID 19 (T): 2.205 -0.095 ----- -2.504 -1.726 0.650 RESID 20 (E): 0.739 -0.191 ----- -2.700 -2.656 0.176 RESID 21 (A): -1.277 0.050 ----- -2.579 -2.854 0.469 RESID 22 (C): 2.244 -0.378 ----- -4.027 -3.370 0.404 RESID 23 (L): 2.925 -0.035 ----- -1.787 -3.602 0.298 RESID 24 (N): 1.723 0.041 ----- -2.617 -3.248 0.017 RESID 25 (Q): -0.350 0.108 ----- -3.321 -2.021 0.011 RESID 26 (S): 2.651 -0.188 ----- -0.361 -2.914 0.986 RESID 27 (L): -0.352 -0.101 ----- -2.162 -3.073 -0.181 RESID 28 (D): -1.576 0.053 ----- -2.311 -2.955 -0.471 RESID 29 (A): 0.845 0.049 ----- -2.949 -2.292 0.066 RESID 30 (L): -0.781 -0.105 ----- -2.237 -2.094 0.081 RESID 31 (L): 1.039 0.071 ----- -1.764 -0.924 0.020 RESID 32 (S): 0.849 0.035 ----- -1.962 -2.693 0.025 RESID 33 (R): -1.027 0.086 ----- -3.465 -2.490 -0.635 RESID 34 (D): -0.290 0.092 ----- -2.344 -3.593 0.251 RESID 35 (L): -3.120 -0.195 ----- -2.033 -1.492 0.133 RESID 36 (I): -6.046 0.443 ----- -4.889 -0.851 -0.331 RESID 37 (M): -1.791 -0.008 ----- -3.843 -2.135 0.790 RESID 38 (K): 0.613 -0.011 ----- -2.287 -2.322 0.141 RESID 39 (E): -0.550 -0.005 ----- -2.543 -2.952 0.736 RESID 40 (D): -0.748 0.163 ----- -2.058 -2.907 -0.786 RESID 41 (Y): 1.155 -0.134 ----- -2.990 -2.828 -0.374 RESID 42 (E): 2.052 -0.112 ----- -2.047 -3.628 0.730 RESID 43 (L): 1.280 -0.096 ----- -2.151 -2.200 0.329 RESID 44 (V): 0.583 -0.498 ----- -0.836 -2.803 -0.403 RESID 45 (S): -0.238 -0.633 ----- -0.715 -2.592 0.753 RESID 46 (T): -10.195 0.192 ----- -4.666 -1.822 -0.385 RESID 47 (K): 2.670 0.143 ----- -4.565 -4.599 -0.643 RESID 48 (P): ----- -0.027 ----- -1.483 -2.327 ----- RESID 49 (T): -3.427 0.224 ----- -4.395 -1.750 -0.621 RESID 50 (R): 1.234 -0.175 ----- -2.494 -2.145 0.178 RESID 51 (T): -7.750 -0.173 ----- -3.872 -2.395 -0.092 RESID 52 (S): -0.441 -0.095 ----- -1.714 -2.435 -0.282 RESID 53 (K): 1.890 -0.095 ----- -1.430 -0.169 0.462 RESID 54 (V): 0.567 -0.291 ----- -1.153 -1.473 0.639 RESID 55 (R): -0.854 -0.342 ----- -1.541 -2.732 0.924 RESID 56 (Q): -1.432 -0.066 ----- -3.217 -3.513 -0.051 RESID 57 (L): 0.651 -0.307 ----- -2.293 -3.493 0.840 RESID 58 (L): 2.421 0.043 ----- -2.304 -4.413 0.080 RESID 59 (D): 4.370 -0.029 ----- -2.410 -4.350 0.874 RESID 60 (T): 3.864 -0.001 ----- -2.561 -1.992 -0.039 RESID 61 (T): 2.231 -0.341 ----- -3.303 -3.000 0.018 RESID 62 (D): -0.144 -0.346 ----- -1.989 -2.896 -0.124 RESID 63 (I): -4.301 0.197 ----- -3.866 -1.781 -0.329 RESID 64 (Q): -0.130 -0.152 ----- -2.878 -3.070 0.309 RESID 65 (G): -1.360 ----- ----- -1.848 ----- 0.411 RESID 66 (E): -0.784 0.270 ----- -1.899 -0.261 -0.370 RESID 67 (E): 0.006 -0.499 ----- -0.198 -4.884 0.323 RESID 68 (F): -1.523 -0.274 ----- -4.564 -1.282 -0.529 RESID 69 (A): -1.918 -0.276 ----- -2.482 -2.260 0.111 RESID 70 (K): -1.841 -0.550 ----- -1.500 -1.870 0.949 RESID 71 (V): -2.017 -0.247 ----- -1.497 -2.274 -0.418 RESID 72 (I): -1.786 -0.159 ----- -3.325 -2.601 -0.615 RESID 73 (V): -0.792 -0.402 ----- -1.038 -2.314 0.649 RESID 74 (Q): -2.638 -0.315 ----- -2.972 -2.114 -0.633 RESID 75 (K): -2.311 -0.027 ----- -4.288 -4.617 0.083 RESID 76 (L): 4.148 -0.244 ----- -1.660 -2.741 0.661 RESID 77 (K): 0.521 -0.513 ----- -1.926 -2.173 -0.002 RESID 78 (D): 3.373 -0.173 ----- -2.280 -2.909 0.558 RESID 79 (N): 0.565 -0.144 ----- -1.592 -2.760 -0.159 RESID 80 (K): -0.809 -0.093 ----- -3.022 -2.844 0.547 RESID 81 (Q): -0.341 0.242 ----- -2.387 -6.682 -0.947 RESID 82 (M): -1.013 0.012 ----- -2.306 -3.892 -0.442 RESID 83 (G): 2.059 ----- ----- -2.034 ----- 0.101 RESID 84 (L): 0.500 -0.212 ----- -2.285 -1.512 -0.344 RESID 85 (Q): -2.966 -0.435 ----- -6.727 -2.045 -0.744 RESID 86 (P): ----- 0.175 ----- -3.309 2.354 ----- RESID 87 (Y): -1.143 -0.202 ----- -3.602 -2.893 0.596 RESID 88 (P): ----- 0.023 ----- -1.781 -3.846 ----- RESID 89 (E): 2.905 -0.168 ----- -2.678 -0.644 -0.219 RESID 90 (I): 3.510 0.149 ----- -3.814 0.002 -0.044 RESID 91 (L): 4.405 -0.091 ----- -2.067 -2.929 0.279 RESID 92 (V): 3.853 0.293 ----- -4.361 0.268 0.115 RESID 93 (V): 6.174 -0.390 ----- -1.486 -3.446 0.276 RESID 94 (S): 1.688 0.035 ----- -4.809 -2.257 -0.212 RESID 95 (R): 4.379 -0.107 ----- -2.948 -2.358 0.450 RESID 96 (S): -0.505 -0.137 ----- -4.665 -3.041 0.016 RESID 97 (P): ----- -0.209 ----- -1.949 -2.422 ----- RESID 98 (S): -3.506 0.004 ----- -2.916 -2.532 -0.313 RESID 99 (L): 2.857 0.226 ----- -2.247 -1.087 0.002 RESID 100 (N): 0.707 0.143 ----- -3.261 -3.024 -0.052 RESID 101 (L): 3.536 0.329 ----- -3.030 -2.664 0.331 RESID 102 (L): 5.271 0.247 ----- -3.046 -2.089 -0.346 RESID 103 (Q): 0.400 -0.114 ----- -2.957 -1.089 -0.305 RESID 104 (N): -0.014 -0.260 ----- -2.283 -4.637 0.449 RESID 105 (K): 0.393 -0.381 ----- -2.372 -2.444 -0.352 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 100 Average Difference: 0.013 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 106 Average Difference: 0.095 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.749 ppm Count: 104 Average Difference: 2.504 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 2.798 ppm Count: 102 Average Difference: 2.530 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 100 Average Difference: -0.087 +/- 0.575 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.964 120.964 119.247 1.717 RESID 2 (I): HA 3.809 3.809 4.391 -0.582 RESID 2 (I): CA 61.675 61.675 61.521 0.154 RESID 2 (I): CB 36.000 36.000 39.361 -3.361 RESID 2 (I): H 7.918 7.918 8.192 -0.274 RESID 3 (A): N 106.040 106.040 123.628 -17.588 RESID 3 (A): HA 4.049 4.049 4.018 0.031 RESID 3 (A): CA 53.240 53.240 55.272 -2.032 RESID 3 (A): CB 15.400 15.400 18.321 -2.921 RESID 3 (A): H 11.630 11.630 8.523 3.107 RESID 4 (Q): N 120.990 120.990 116.932 4.058 RESID 4 (Q): HA 3.737 3.737 4.137 -0.400 RESID 4 (Q): CA 57.403 57.403 58.367 -0.964 RESID 4 (Q): CB 26.800 26.800 27.430 -0.630 RESID 4 (Q): H 9.827 9.827 8.316 1.511 RESID 5 (Q): N 118.100 118.100 120.011 -1.911 RESID 5 (Q): HA 3.990 3.990 4.244 -0.254 RESID 5 (Q): CA 56.438 56.438 58.088 -1.650 RESID 5 (Q): CB 26.000 26.000 28.777 -2.777 RESID 5 (Q): H 8.519 8.519 7.400 1.119 RESID 6 (W): N 123.530 123.530 123.946 -0.416 RESID 6 (W): HA 4.077 4.077 4.372 -0.295 RESID 6 (W): CA 59.920 59.920 61.844 -1.924 RESID 6 (W): CB 26.200 26.200 29.663 -3.463 RESID 6 (W): H 8.240 8.240 8.577 -0.337 RESID 7 (I): N 119.344 119.344 117.584 1.760 RESID 7 (I): HA 3.287 3.287 3.726 -0.439 RESID 7 (I): CA 62.515 62.515 63.999 -1.484 RESID 7 (I): CB 34.890 34.890 38.160 -3.269 RESID 7 (I): H 8.621 8.621 8.154 0.467 RESID 8 (Q): N 115.903 115.903 115.919 -0.016 RESID 8 (Q): HA 3.880 3.880 4.383 -0.503 RESID 8 (Q): CA 56.300 56.300 56.234 0.066 RESID 8 (Q): CB 25.000 25.000 29.335 -4.335 RESID 8 (Q): H 7.933 7.933 7.548 0.385 RESID 9 (S): N 114.549 114.549 114.686 -0.137 RESID 9 (S): HA 4.184 4.184 4.578 -0.394 RESID 9 (S): CA 58.192 58.192 58.788 -0.596 RESID 9 (S): CB 60.685 60.685 64.356 -3.671 RESID 9 (S): H 7.968 7.968 7.838 0.130 RESID 10 (K): N 120.004 120.004 121.672 -1.668 RESID 10 (K): HA 4.541 4.541 4.452 0.089 RESID 10 (K): CA 51.710 51.710 55.446 -3.736 RESID 10 (K): CB 28.700 28.700 32.245 -3.545 RESID 10 (K): H 7.264 7.264 8.098 -0.834 RESID 11 (R): N 122.460 122.460 120.026 2.434 RESID 11 (R): HA 3.556 3.556 3.832 -0.276 RESID 11 (R): CA 58.833 58.833 59.674 -0.841 RESID 11 (R): CB 29.200 29.200 29.677 -0.477 RESID 11 (R): H 6.859 6.859 8.441 -1.582 RESID 12 (E): N 115.146 115.146 115.866 -0.720 RESID 12 (E): HA 3.876 3.876 4.179 -0.303 RESID 12 (E): CA 56.171 56.171 58.009 -1.838 RESID 12 (E): CB 25.900 25.900 28.587 -2.687 RESID 12 (E): H 8.422 8.422 8.405 0.017 RESID 13 (D): N 119.470 119.470 121.390 -1.920 RESID 13 (D): HA 4.409 4.409 4.398 0.011 RESID 13 (D): CA 54.461 54.461 56.954 -2.493 RESID 13 (D): CB 37.500 37.500 40.729 -3.229 RESID 13 (D): H 7.447 7.447 7.269 0.178 RESID 14 (I): N 120.650 120.650 120.056 0.594 RESID 14 (I): HA 3.358 3.358 3.632 -0.274 RESID 14 (I): CA 63.971 63.971 65.412 -1.440 RESID 14 (I): CB 34.700 34.700 37.926 -3.227 RESID 14 (I): H 8.255 8.255 8.597 -0.342 RESID 15 (V): N 119.480 119.480 118.098 1.382 RESID 15 (V): HA 3.416 3.416 3.745 -0.329 RESID 15 (V): CA 64.250 64.250 65.475 -1.224 RESID 15 (V): CB 28.700 28.700 30.902 -2.202 RESID 15 (V): H 8.057 8.057 7.457 0.600 RESID 16 (N): N 113.947 113.947 116.706 -2.759 RESID 16 (N): HA 4.511 4.511 4.525 -0.014 RESID 16 (N): CA 53.280 53.280 55.472 -2.192 RESID 16 (N): CB 36.680 36.680 39.005 -2.325 RESID 16 (N): H 7.703 7.703 7.844 -0.141 RESID 17 (Q): N 115.168 115.168 117.467 -2.299 RESID 17 (Q): HA 4.298 4.298 4.292 0.006 RESID 17 (Q): CA 54.940 54.940 56.665 -1.725 RESID 17 (Q): CB 28.700 28.700 29.816 -1.116 RESID 17 (Q): H 8.166 8.166 8.145 0.021 RESID 18 (M): N 122.494 122.494 120.384 2.110 RESID 18 (M): HA 4.097 4.097 4.331 -0.234 RESID 18 (M): CA 55.343 55.343 55.919 -0.576 RESID 18 (M): CB 28.200 28.200 31.767 -3.567 RESID 18 (M): H 8.969 8.969 8.148 0.821 RESID 19 (T): N 119.810 119.810 116.942 2.868 RESID 19 (T): HA 4.207 4.207 4.257 -0.050 RESID 19 (T): CA 59.018 59.018 61.515 -2.497 RESID 19 (T): CB 68.300 68.300 70.373 -2.073 RESID 19 (T): H 9.085 9.085 8.116 0.969 RESID 20 (E): N 121.400 121.400 120.858 0.542 RESID 20 (E): HA 3.764 3.764 3.925 -0.161 RESID 20 (E): CA 57.632 57.632 60.587 -2.954 RESID 20 (E): CB 26.600 26.600 29.329 -2.729 RESID 20 (E): H 9.134 9.134 8.968 0.166 RESID 21 (A): N 120.170 120.170 121.747 -1.577 RESID 21 (A): HA 4.168 4.168 4.099 0.069 RESID 21 (A): CA 52.530 52.530 55.037 -2.507 RESID 21 (A): CB 15.200 15.200 17.936 -2.736 RESID 21 (A): H 8.298 8.298 7.773 0.525 RESID 22 (C): N 119.368 119.368 117.576 1.792 RESID 22 (C): HA 3.712 3.712 4.120 -0.408 RESID 22 (C): CA 59.660 59.660 63.441 -3.781 RESID 22 (C): CB 24.270 24.270 27.555 -3.285 RESID 22 (C): H 7.996 7.996 7.754 0.242 RESID 23 (L): N 124.988 124.988 121.507 3.481 RESID 23 (L): HA 3.961 3.961 3.998 -0.037 RESID 23 (L): CA 56.180 56.180 58.125 -1.945 RESID 23 (L): CB 38.220 38.220 41.945 -3.725 RESID 23 (L): H 8.576 8.576 8.183 0.393 RESID 24 (N): N 119.040 119.040 117.756 1.284 RESID 24 (N): HA 4.333 4.333 4.386 -0.053 RESID 24 (N): CA 54.010 54.010 56.322 -2.312 RESID 24 (N): CB 35.200 35.200 38.078 -2.878 RESID 24 (N): H 8.548 8.548 8.574 -0.026 RESID 25 (Q): N 118.654 118.654 119.524 -0.870 RESID 25 (Q): HA 4.125 4.125 4.065 0.060 RESID 25 (Q): CA 56.216 56.216 59.324 -3.108 RESID 25 (Q): CB 26.300 26.300 28.542 -2.242 RESID 25 (Q): H 8.465 8.465 8.421 0.045 RESID 26 (S): N 118.657 118.657 117.247 1.410 RESID 26 (S): HA 3.896 3.896 4.062 -0.166 RESID 26 (S): CA 61.310 61.310 62.225 -0.915 RESID 26 (S): CB 59.973 59.973 63.017 -3.043 RESID 26 (S): H 8.619 8.619 7.809 0.810 RESID 27 (L): N 121.907 121.907 122.345 -0.438 RESID 27 (L): HA 3.835 3.835 3.902 -0.067 RESID 27 (L): CA 55.876 55.876 58.092 -2.216 RESID 27 (L): CB 38.766 38.766 41.787 -3.021 RESID 27 (L): H 8.336 8.336 8.392 -0.056 RESID 28 (D): N 117.799 117.799 119.202 -1.403 RESID 28 (D): HA 4.463 4.463 4.344 0.119 RESID 28 (D): CA 54.917 54.917 57.795 -2.878 RESID 28 (D): CB 37.800 37.800 40.959 -3.159 RESID 28 (D): H 8.075 8.075 8.434 -0.359 RESID 29 (A): N 123.542 123.542 122.400 1.142 RESID 29 (A): HA 4.128 4.128 4.116 0.012 RESID 29 (A): CA 52.174 52.174 55.091 -2.917 RESID 29 (A): CB 16.100 16.100 18.455 -2.355 RESID 29 (A): H 7.981 7.981 7.744 0.237 RESID 30 (L): N 118.843 118.843 119.726 -0.883 RESID 30 (L): HA 3.789 3.789 4.000 -0.211 RESID 30 (L): CA 55.500 55.500 57.832 -2.332 RESID 30 (L): CB 39.500 39.500 41.723 -2.223 RESID 30 (L): H 8.436 8.436 8.513 -0.077 RESID 31 (L): N 122.068 122.068 120.836 1.232 RESID 31 (L): HA 4.157 4.157 4.110 0.047 RESID 31 (L): CA 55.650 55.650 57.489 -1.839 RESID 31 (L): CB 39.600 39.600 40.567 -0.967 RESID 31 (L): H 8.515 8.515 8.404 0.111 RESID 32 (S): N 116.160 116.160 115.246 0.914 RESID 32 (S): HA 4.192 4.192 4.184 0.008 RESID 32 (S): CA 58.900 58.900 60.854 -1.954 RESID 32 (S): CB 60.318 60.318 63.041 -2.723 RESID 32 (S): H 8.322 8.322 8.195 0.127 RESID 33 (R): N 118.340 118.340 119.011 -0.671 RESID 33 (R): HA 4.381 4.381 4.346 0.035 RESID 33 (R): CA 52.723 52.723 56.171 -3.448 RESID 33 (R): CB 28.300 28.300 30.751 -2.451 RESID 33 (R): H 7.185 7.185 7.780 -0.595 RESID 34 (D): N 117.363 117.363 117.683 -0.320 RESID 34 (D): HA 4.446 4.446 4.375 0.071 RESID 34 (D): CA 52.790 52.790 55.287 -2.497 RESID 34 (D): CB 36.200 36.200 40.171 -3.971 RESID 34 (D): H 8.141 8.141 7.913 0.228 RESID 35 (L): N 114.606 114.606 118.163 -3.557 RESID 35 (L): HA 4.448 4.448 4.533 -0.085 RESID 35 (L): CA 52.600 52.600 54.810 -2.210 RESID 35 (L): CB 42.100 42.100 43.189 -1.089 RESID 35 (L): H 8.301 8.301 8.194 0.107 RESID 36 (I): N 114.340 114.340 119.381 -5.041 RESID 36 (I): HA 4.999 4.999 4.404 0.595 RESID 36 (I): CA 55.200 55.200 60.197 -4.997 RESID 36 (I): CB 39.800 39.800 40.799 -0.999 RESID 36 (I): H 7.074 7.074 7.327 -0.253 RESID 37 (M): N 126.036 126.036 127.533 -1.497 RESID 37 (M): HA 4.554 4.554 4.636 -0.082 RESID 37 (M): CA 52.032 52.032 55.233 -3.201 RESID 37 (M): CB 31.300 31.300 33.491 -2.191 RESID 37 (M): H 9.480 9.480 8.916 0.564 RESID 38 (K): N 125.180 125.180 124.398 0.782 RESID 38 (K): HA 3.865 3.865 3.939 -0.074 RESID 38 (K): CA 57.690 57.690 59.995 -2.305 RESID 38 (K): CB 29.444 29.444 32.378 -2.934 RESID 38 (K): H 9.067 9.067 8.904 0.163 RESID 39 (E): N 116.922 116.922 118.326 -1.404 RESID 39 (E): HA 4.089 4.089 4.049 0.040 RESID 39 (E): CA 57.470 57.470 60.109 -2.639 RESID 39 (E): CB 26.200 26.200 29.067 -2.868 RESID 39 (E): H 9.492 9.492 8.744 0.748 RESID 40 (D): N 118.959 118.959 120.070 -1.111 RESID 40 (D): HA 4.738 4.738 4.463 0.275 RESID 40 (D): CA 54.530 54.530 57.185 -2.655 RESID 40 (D): CB 38.300 38.300 40.362 -2.062 RESID 40 (D): H 6.992 6.992 7.779 -0.787 RESID 41 (Y): N 122.900 122.900 121.466 1.434 RESID 41 (Y): HA 3.904 3.904 4.059 -0.155 RESID 41 (Y): CA 59.190 59.190 62.224 -3.034 RESID 41 (Y): CB 35.800 35.800 38.642 -2.842 RESID 41 (Y): H 8.407 8.407 8.836 -0.429 RESID 42 (E): N 120.324 120.324 119.070 1.254 RESID 42 (E): HA 4.009 4.009 4.093 -0.084 RESID 42 (E): CA 56.514 56.514 59.352 -2.838 RESID 42 (E): CB 26.218 26.218 29.707 -3.489 RESID 42 (E): H 8.701 8.701 8.415 0.286 RESID 43 (L): N 121.288 121.288 119.779 1.509 RESID 43 (L): HA 4.005 4.005 4.123 -0.118 RESID 43 (L): CA 55.312 55.312 57.312 -2.000 RESID 43 (L): CB 39.650 39.650 41.868 -2.218 RESID 43 (L): H 7.728 7.728 8.138 -0.410 RESID 44 (V): N 116.373 116.373 116.974 -0.601 RESID 44 (V): HA 3.386 3.386 3.899 -0.513 RESID 44 (V): CA 64.061 64.061 64.669 -0.608 RESID 44 (V): CB 29.283 29.283 31.958 -2.675 RESID 44 (V): H 7.728 7.728 7.850 -0.122 RESID 45 (S): N 110.623 110.623 114.574 -3.951 RESID 45 (S): HA 3.828 3.828 4.266 -0.438 RESID 45 (S): CA 59.060 59.060 60.695 -1.635 RESID 45 (S): CB 60.756 60.756 62.974 -2.219 RESID 45 (S): H 7.988 7.988 8.205 -0.217 RESID 46 (T): N 107.485 107.485 116.035 -8.550 RESID 46 (T): HA 4.304 4.304 4.326 -0.022 RESID 46 (T): CA 59.241 59.241 62.289 -3.048 RESID 46 (T): CB 67.300 67.300 69.195 -1.895 RESID 46 (T): H 7.545 7.545 7.712 -0.167 RESID 47 (K): N 123.730 123.730 122.433 1.297 RESID 47 (K): HA 4.459 4.459 4.304 0.155 RESID 47 (K): CA 50.750 50.750 55.813 -5.063 RESID 47 (K): CB 27.230 27.230 31.576 -4.346 RESID 47 (K): H 7.265 7.265 7.254 0.011 RESID 48 (P): HA 4.418 4.418 4.401 0.017 RESID 48 (P): CA 62.560 62.560 64.171 -1.611 RESID 48 (P): CB 30.200 30.200 32.335 -2.135 RESID 49 (T): N 106.170 106.170 109.938 -3.768 RESID 49 (T): HA 4.823 4.823 4.562 0.261 RESID 49 (T): CA 55.500 55.500 60.511 -5.011 RESID 49 (T): CB 70.400 70.400 71.514 -1.114 RESID 49 (T): H 6.983 6.983 7.588 -0.605 RESID 50 (R): N 123.800 123.800 121.989 1.811 RESID 50 (R): HA 3.781 3.781 3.849 -0.068 RESID 50 (R): CA 58.230 58.230 59.699 -1.469 RESID 50 (R): CB 27.200 27.200 28.805 -1.605 RESID 50 (R): H 9.018 9.018 8.823 0.195 RESID 51 (T): N 108.160 108.160 109.698 -1.538 RESID 51 (T): HA 3.821 3.821 4.117 -0.296 RESID 51 (T): CA 63.278 63.278 65.770 -2.492 RESID 51 (T): CB 65.820 65.820 68.163 -2.343 RESID 51 (T): H 8.145 8.145 8.348 -0.203 RESID 52 (S): N 115.791 115.791 118.043 -2.252 RESID 52 (S): HA 4.189 4.189 4.353 -0.164 RESID 52 (S): CA 58.989 58.989 60.794 -1.805 RESID 52 (S): CB 60.450 60.450 63.158 -2.708 RESID 52 (S): H 7.543 7.543 7.630 -0.087 RESID 53 (K): N 124.912 124.912 123.677 1.235 RESID 53 (K): HA 4.034 4.034 3.970 0.064 RESID 53 (K): CA 58.178 58.178 59.757 -1.579 RESID 53 (K): CB 32.280 32.280 32.293 -0.013 RESID 53 (K): H 8.357 8.357 7.767 0.590 RESID 54 (V): N 118.360 118.360 117.474 0.886 RESID 54 (V): HA 3.395 3.395 3.636 -0.241 RESID 54 (V): CA 64.391 64.391 66.153 -1.762 RESID 54 (V): CB 29.200 29.200 31.087 -1.887 RESID 54 (V): H 8.484 8.484 7.736 0.748 RESID 55 (R): N 118.620 118.620 118.346 0.274 RESID 55 (R): HA 3.590 3.590 3.881 -0.291 RESID 55 (R): CA 58.171 58.171 59.791 -1.620 RESID 55 (R): CB 27.000 27.000 29.786 -2.786 RESID 55 (R): H 8.536 8.536 7.635 0.901 RESID 56 (Q): N 117.242 117.242 119.691 -2.449 RESID 56 (Q): HA 4.000 4.000 4.129 -0.129 RESID 56 (Q): CA 55.366 55.366 58.670 -3.304 RESID 56 (Q): CB 25.180 25.180 28.183 -3.003 RESID 56 (Q): H 7.747 7.747 8.093 -0.346 RESID 57 (L): N 122.660 122.660 121.400 1.260 RESID 57 (L): HA 4.012 4.012 4.340 -0.328 RESID 57 (L): CA 55.600 55.600 57.968 -2.368 RESID 57 (L): CB 38.600 38.600 41.987 -3.387 RESID 57 (L): H 8.505 8.505 7.826 0.679 RESID 58 (L): N 119.982 119.982 118.819 1.163 RESID 58 (L): HA 4.066 4.066 3.984 0.082 RESID 58 (L): CA 55.131 55.131 57.848 -2.717 RESID 58 (L): CB 36.900 36.900 40.935 -4.035 RESID 58 (L): H 8.618 8.618 7.831 0.787 RESID 59 (D): N 123.260 123.260 119.347 3.913 RESID 59 (D): HA 4.412 4.412 4.460 -0.048 RESID 59 (D): CA 54.498 54.498 57.660 -3.162 RESID 59 (D): CB 37.126 37.126 41.010 -3.884 RESID 59 (D): H 8.604 8.604 7.880 0.724 RESID 60 (T): N 117.307 117.307 112.079 5.228 RESID 60 (T): HA 3.882 3.882 4.017 -0.135 RESID 60 (T): CA 63.400 63.400 65.948 -2.548 RESID 60 (T): CB 66.060 66.060 68.224 -2.164 RESID 60 (T): H 8.014 8.014 7.806 0.208 RESID 61 (T): N 119.500 119.500 118.430 1.070 RESID 61 (T): HA 3.328 3.328 4.168 -0.840 RESID 61 (T): CA 63.940 63.940 67.875 -3.935 RESID 61 (T): CB 65.600 65.600 68.714 -3.114 RESID 61 (T): H 7.956 7.956 8.053 -0.097 RESID 62 (D): N 119.750 119.750 120.617 -0.867 RESID 62 (D): HA 4.336 4.336 4.532 -0.196 RESID 62 (D): CA 54.325 54.325 56.607 -2.282 RESID 62 (D): CB 38.011 38.011 40.925 -2.913 RESID 62 (D): H 7.577 7.577 7.735 -0.158 RESID 63 (I): N 115.130 115.130 119.353 -4.223 RESID 63 (I): HA 4.015 4.015 3.786 0.229 RESID 63 (I): CA 59.300 59.300 63.279 -3.979 RESID 63 (I): CB 36.075 36.075 37.891 -1.816 RESID 63 (I): H 7.023 7.023 7.158 -0.135 RESID 64 (Q): N 117.979 117.979 118.555 -0.576 RESID 64 (Q): HA 4.162 4.162 4.298 -0.136 RESID 64 (Q): CA 53.299 53.299 56.012 -2.713 RESID 64 (Q): CB 27.000 27.000 29.623 -2.623 RESID 64 (Q): H 7.708 7.708 7.461 0.247 RESID 65 (G): N 106.950 106.950 110.400 -3.450 RESID 65 (G): CA 42.752 42.752 44.986 -2.234 RESID 65 (G): H 8.165 8.165 8.252 -0.087 RESID 66 (E): N 121.310 121.310 121.187 0.123 RESID 66 (E): HA 4.584 4.584 3.919 0.665 RESID 66 (E): CA 55.940 55.940 58.041 -2.100 RESID 66 (E): CB 27.300 27.300 29.607 -2.307 RESID 66 (E): H 8.368 8.368 8.866 -0.498 RESID 67 (E): N 118.263 118.263 115.496 2.767 RESID 67 (E): HA 3.960 3.960 4.417 -0.457 RESID 67 (E): CA 57.000 57.000 57.284 -0.284 RESID 67 (E): CB 26.000 26.000 30.754 -4.754 RESID 67 (E): H 8.664 8.664 8.421 0.243 RESID 68 (F): N 120.630 120.630 120.566 0.064 RESID 68 (F): HA 3.929 3.929 4.351 -0.422 RESID 68 (F): CA 57.200 57.200 61.812 -4.612 RESID 68 (F): CB 37.957 37.957 39.350 -1.393 RESID 68 (F): H 7.674 7.674 8.640 -0.966 RESID 69 (A): N 118.987 118.987 121.495 -2.508 RESID 69 (A): HA 3.923 3.923 4.057 -0.134 RESID 69 (A): CA 52.616 52.616 55.366 -2.750 RESID 69 (A): CB 16.200 16.200 18.120 -1.920 RESID 69 (A): H 7.972 7.972 8.741 -0.769 RESID 70 (K): N 116.851 116.851 118.441 -1.590 RESID 70 (K): HA 3.502 3.502 4.056 -0.554 RESID 70 (K): CA 58.134 58.134 59.473 -1.339 RESID 70 (K): CB 30.300 30.300 31.954 -1.654 RESID 70 (K): H 8.780 8.780 8.545 0.235 RESID 71 (V): N 118.430 118.430 120.742 -2.312 RESID 71 (V): HA 3.498 3.498 3.986 -0.488 RESID 71 (V): CA 63.748 63.748 64.980 -1.232 RESID 71 (V): CB 29.000 29.000 31.375 -2.375 RESID 71 (V): H 7.189 7.189 7.536 -0.347 RESID 72 (I): N 118.600 118.600 121.050 -2.450 RESID 72 (I): HA 3.496 3.496 3.681 -0.185 RESID 72 (I): CA 62.221 62.221 65.422 -3.201 RESID 72 (I): CB 35.200 35.200 37.668 -2.468 RESID 72 (I): H 6.938 6.938 7.616 -0.678 RESID 73 (V): N 117.817 117.817 119.258 -1.441 RESID 73 (V): HA 3.420 3.420 3.781 -0.361 RESID 73 (V): CA 65.000 65.000 66.278 -1.278 RESID 73 (V): CB 28.790 28.790 30.939 -2.149 RESID 73 (V): H 8.194 8.194 8.310 -0.116 RESID 74 (Q): N 117.151 117.151 120.219 -3.068 RESID 74 (Q): HA 3.632 3.632 3.908 -0.276 RESID 74 (Q): CA 55.932 55.932 59.289 -3.357 RESID 74 (Q): CB 25.700 25.700 28.209 -2.509 RESID 74 (Q): H 7.972 7.972 8.515 -0.543 RESID 75 (K): N 117.073 117.073 121.148 -4.075 RESID 75 (K): HA 4.051 4.051 4.035 0.016 RESID 75 (K): CA 54.643 54.643 59.234 -4.591 RESID 75 (K): CB 27.400 27.400 32.122 -4.722 RESID 75 (K): H 8.182 8.182 8.121 0.061 RESID 76 (L): N 124.643 124.643 120.072 4.571 RESID 76 (L): HA 4.134 4.134 4.017 0.117 RESID 76 (L): CA 56.565 56.565 58.197 -1.632 RESID 76 (L): CB 39.300 39.300 42.054 -2.754 RESID 76 (L): H 8.424 8.424 7.833 0.591 RESID 77 (K): N 120.290 120.290 118.725 1.565 RESID 77 (K): HA 3.224 3.224 3.833 -0.609 RESID 77 (K): CA 57.324 57.324 58.657 -1.333 RESID 77 (K): CB 29.300 29.300 31.745 -2.445 RESID 77 (K): H 7.679 7.679 7.932 -0.253 RESID 78 (D): N 122.467 122.467 118.413 4.054 RESID 78 (D): HA 4.268 4.268 4.517 -0.249 RESID 78 (D): CA 54.300 54.300 55.823 -1.523 RESID 78 (D): CB 37.850 37.850 41.112 -3.262 RESID 78 (D): H 9.051 9.051 8.034 1.017 RESID 79 (N): N 116.669 116.669 116.274 0.395 RESID 79 (N): HA 4.548 4.548 4.623 -0.075 RESID 79 (N): CA 51.844 51.844 53.832 -1.988 RESID 79 (N): CB 36.500 36.500 39.434 -2.934 RESID 79 (N): H 7.687 7.687 7.884 -0.197 RESID 80 (K): N 116.647 116.647 117.988 -1.341 RESID 80 (K): HA 3.816 3.816 4.028 -0.212 RESID 80 (K): CA 54.310 54.310 57.636 -3.326 RESID 80 (K): CB 26.500 26.500 29.893 -3.393 RESID 80 (K): H 8.227 8.227 7.788 0.439 RESID 81 (Q): N 118.000 118.000 119.793 -1.793 RESID 81 (Q): HA 4.571 4.571 4.396 0.175 RESID 81 (Q): CA 53.759 53.759 55.752 -1.993 RESID 81 (Q): CB 22.400 22.400 29.490 -7.090 RESID 81 (Q): H 7.468 7.468 8.791 -1.323 RESID 82 (M): N 124.337 124.337 116.097 8.240 RESID 82 (M): HA 4.458 4.458 4.200 0.258 RESID 82 (M): CA 54.240 54.240 56.371 -2.131 RESID 82 (M): CB 28.327 28.327 30.445 -2.118 RESID 82 (M): H 8.463 8.463 8.842 -0.379 RESID 83 (G): N 109.140 109.140 107.328 1.812 RESID 83 (G): CA 43.860 43.860 46.812 -2.952 RESID 83 (G): H 8.769 8.769 8.136 0.633 RESID 84 (L): N 117.998 117.998 118.095 -0.097 RESID 84 (L): HA 4.378 4.378 4.606 -0.228 RESID 84 (L): CA 50.888 50.888 52.496 -1.608 RESID 84 (L): CB 39.460 39.460 40.854 -1.394 RESID 84 (L): H 6.854 6.854 7.259 -0.405 RESID 85 (Q): N 116.860 116.860 120.218 -3.358 RESID 85 (Q): HA 3.812 3.812 4.252 -0.440 RESID 85 (Q): CA 52.690 52.690 59.613 -6.923 RESID 85 (Q): CB 25.307 25.307 26.916 -1.609 RESID 85 (Q): H 7.053 7.053 7.696 -0.643 RESID 86 (P): HA 4.695 4.695 4.598 0.097 RESID 86 (P): CA 59.056 59.056 62.268 -3.212 RESID 86 (P): CB 31.900 31.900 29.546 2.354 RESID 87 (Y): N 122.803 122.803 124.203 -1.400 RESID 87 (Y): HA 4.000 4.000 4.219 -0.219 RESID 87 (Y): CA 55.057 55.057 57.587 -2.530 RESID 87 (Y): CB 35.253 35.253 37.674 -2.421 RESID 87 (Y): H 8.741 8.741 8.140 0.601 RESID 88 (P): HA 4.429 4.429 4.440 -0.011 RESID 88 (P): CA 59.760 59.760 61.413 -1.653 RESID 88 (P): CB 28.680 28.680 32.861 -4.181 RESID 89 (E): N 122.867 122.867 120.101 2.766 RESID 89 (E): HA 4.165 4.165 4.307 -0.142 RESID 89 (E): CA 53.698 53.698 55.200 -1.502 RESID 89 (E): CB 26.800 26.800 27.639 -0.839 RESID 89 (E): H 8.537 8.537 8.661 -0.124 RESID 90 (I): N 121.378 121.378 115.997 5.381 RESID 90 (I): HA 4.155 4.155 4.071 0.084 RESID 90 (I): CA 57.739 57.739 62.091 -4.352 RESID 90 (I): CB 36.157 36.157 37.282 -1.125 RESID 90 (I): H 7.876 7.876 7.639 0.237 RESID 91 (L): N 125.900 125.900 120.853 5.047 RESID 91 (L): HA 4.377 4.377 4.441 -0.064 RESID 91 (L): CA 52.140 52.140 54.243 -2.103 RESID 91 (L): CB 39.900 39.900 42.159 -2.259 RESID 91 (L): H 8.166 8.166 7.634 0.532 RESID 92 (V): N 122.646 122.646 120.635 2.011 RESID 92 (V): HA 4.072 4.072 3.749 0.323 RESID 92 (V): CA 59.524 59.524 63.711 -4.187 RESID 92 (V): CB 30.131 30.131 31.099 -0.968 RESID 92 (V): H 8.139 8.139 7.902 0.237 RESID 93 (V): N 124.768 124.768 123.550 1.218 RESID 93 (V): HA 4.105 4.105 4.312 -0.207 RESID 93 (V): CA 59.400 59.400 60.897 -1.497 RESID 93 (V): CB 30.156 30.156 34.907 -4.752 RESID 93 (V): H 8.195 8.195 7.931 0.264 RESID 94 (S): N 120.332 120.332 119.249 1.083 RESID 94 (S): HA 4.406 4.406 4.431 -0.025 RESID 94 (S): CA 55.422 55.422 58.831 -3.409 RESID 94 (S): CB 61.182 61.182 63.619 -2.437 RESID 94 (S): H 8.366 8.366 8.223 0.143 RESID 95 (R): N 123.446 123.446 123.058 0.388 RESID 95 (R): HA 4.362 4.362 4.123 0.239 RESID 95 (R): CA 53.172 53.172 56.615 -3.443 RESID 95 (R): CB 28.420 28.420 30.497 -2.077 RESID 95 (R): H 8.344 8.344 8.290 0.054 RESID 96 (S): N 118.880 118.880 120.076 -1.196 RESID 96 (S): HA 4.365 4.365 4.460 -0.095 RESID 96 (S): CA 53.113 53.113 56.413 -3.300 RESID 96 (S): CB 60.720 60.720 63.872 -3.152 RESID 96 (S): H 8.337 8.337 8.483 -0.146 RESID 97 (P): HA 4.417 4.417 4.574 -0.157 RESID 97 (P): CA 60.867 60.867 62.968 -2.101 RESID 97 (P): CB 29.480 29.480 32.410 -2.930 RESID 98 (S): N 115.531 115.531 114.763 0.768 RESID 98 (S): HA 4.366 4.366 4.592 -0.226 RESID 98 (S): CA 55.740 55.740 57.679 -1.939 RESID 98 (S): CB 60.900 60.900 63.236 -2.336 RESID 98 (S): H 8.221 8.221 8.139 0.082 RESID 99 (L): N 124.050 124.050 121.457 2.593 RESID 99 (L): HA 4.285 4.285 3.978 0.307 RESID 99 (L): CA 52.818 52.818 55.529 -2.711 RESID 99 (L): CB 39.687 39.687 41.443 -1.756 RESID 99 (L): H 8.134 8.134 8.050 0.084 RESID 100 (N): N 119.267 119.267 115.467 3.800 RESID 100 (N): HA 4.622 4.622 4.507 0.115 RESID 100 (N): CA 50.635 50.635 54.081 -3.446 RESID 100 (N): CB 35.900 35.900 38.898 -2.998 RESID 100 (N): H 8.309 8.309 8.051 0.258 RESID 101 (L): N 122.380 122.380 118.465 3.915 RESID 101 (L): HA 4.270 4.270 4.748 -0.478 RESID 101 (L): CA 52.860 52.860 54.704 -1.844 RESID 101 (L): CB 39.600 39.600 42.040 -2.440 RESID 101 (L): H 8.075 8.075 8.200 -0.125 RESID 102 (L): N 121.792 121.792 122.044 -0.252 RESID 102 (L): HA 4.270 4.270 4.249 0.021 RESID 102 (L): CA 53.125 53.125 55.050 -1.925 RESID 102 (L): CB 39.370 39.370 41.772 -2.402 RESID 102 (L): H 8.050 8.050 7.848 0.202 RESID 103 (Q): N 120.220 120.220 119.041 1.179 RESID 103 (Q): HA 4.260 4.260 4.082 0.178 RESID 103 (Q): CA 53.160 53.160 55.797 -2.637 RESID 103 (Q): CB 26.700 26.700 28.190 -1.490 RESID 103 (Q): H 8.116 8.116 8.110 0.006 RESID 104 (N): N 119.950 119.950 117.968 1.982 RESID 104 (N): HA 4.661 4.661 4.794 -0.133 RESID 104 (N): CA 50.700 50.700 52.722 -2.022 RESID 104 (N): CB 36.200 36.200 39.139 -2.938 RESID 104 (N): H 8.325 8.325 8.212 0.113 RESID 105 (K): N 122.220 122.220 124.042 -1.822 RESID 105 (K): HA 4.346 4.346 4.492 -0.146 RESID 105 (K): CA 53.600 53.600 56.453 -2.853 RESID 105 (K): CB 30.400 30.400 33.212 -2.812 RESID 105 (K): H 8.214 8.214 8.454 -0.240 N HA C CA CB H RESID 3 (A): -17.588 0.031 ----- -2.032 -2.921 3.107 RESID 4 (Q): 4.058 -0.400 ----- -0.964 -0.630 1.511 RESID 5 (Q): -1.911 -0.254 ----- -1.650 -2.777 1.119 RESID 6 (W): -0.416 -0.295 ----- -1.924 -3.463 -0.337 RESID 7 (I): 1.760 -0.439 ----- -1.484 -3.269 0.467 RESID 8 (Q): -0.016 -0.503 ----- 0.066 -4.335 0.385 RESID 9 (S): -0.137 -0.394 ----- -0.596 -3.671 0.130 RESID 10 (K): -1.668 0.089 ----- -3.736 -3.545 -0.834 RESID 11 (R): 2.434 -0.276 ----- -0.841 -0.477 -1.582 RESID 12 (E): -0.720 -0.303 ----- -1.838 -2.687 0.017 RESID 13 (D): -1.920 0.011 ----- -2.493 -3.229 0.178 RESID 14 (I): 0.594 -0.274 ----- -1.440 -3.227 -0.342 RESID 15 (V): 1.382 -0.329 ----- -1.224 -2.202 0.600 RESID 16 (N): -2.759 -0.014 ----- -2.192 -2.325 -0.141 RESID 17 (Q): -2.299 0.006 ----- -1.725 -1.116 0.021 RESID 18 (M): 2.110 -0.234 ----- -0.576 -3.567 0.821 RESID 19 (T): 2.868 -0.050 ----- -2.497 -2.073 0.969 RESID 20 (E): 0.542 -0.161 ----- -2.954 -2.729 0.166 RESID 21 (A): -1.577 0.069 ----- -2.507 -2.736 0.525 RESID 22 (C): 1.792 -0.408 ----- -3.781 -3.285 0.242 RESID 23 (L): 3.481 -0.037 ----- -1.945 -3.725 0.393 RESID 24 (N): 1.284 -0.053 ----- -2.312 -2.878 -0.026 RESID 25 (Q): -0.870 0.060 ----- -3.108 -2.242 0.045 RESID 26 (S): 1.410 -0.166 ----- -0.915 -3.043 0.810 RESID 27 (L): -0.438 -0.067 ----- -2.216 -3.021 -0.056 RESID 28 (D): -1.403 0.119 ----- -2.878 -3.159 -0.359 RESID 29 (A): 1.142 0.012 ----- -2.917 -2.355 0.237 RESID 30 (L): -0.883 -0.211 ----- -2.332 -2.223 -0.077 RESID 31 (L): 1.232 0.047 ----- -1.839 -0.967 0.111 RESID 32 (S): 0.914 0.008 ----- -1.954 -2.723 0.127 RESID 33 (R): -0.671 0.035 ----- -3.448 -2.451 -0.595 RESID 34 (D): -0.320 0.071 ----- -2.497 -3.971 0.228 RESID 35 (L): -3.557 -0.085 ----- -2.210 -1.089 0.107 RESID 36 (I): -5.041 0.595 ----- -4.997 -0.999 -0.253 RESID 37 (M): -1.497 -0.082 ----- -3.201 -2.191 0.564 RESID 38 (K): 0.782 -0.074 ----- -2.305 -2.934 0.163 RESID 39 (E): -1.404 0.040 ----- -2.639 -2.868 0.748 RESID 40 (D): -1.111 0.275 ----- -2.655 -2.062 -0.787 RESID 41 (Y): 1.434 -0.155 ----- -3.034 -2.842 -0.429 RESID 42 (E): 1.254 -0.084 ----- -2.838 -3.489 0.286 RESID 43 (L): 1.509 -0.118 ----- -2.000 -2.218 -0.410 RESID 44 (V): -0.601 -0.513 ----- -0.608 -2.675 -0.122 RESID 45 (S): -3.951 -0.438 ----- -1.635 -2.219 -0.217 RESID 46 (T): -8.550 -0.022 ----- -3.048 -1.895 -0.167 RESID 47 (K): 1.297 0.155 ----- -5.063 -4.346 0.011 RESID 48 (P): ----- 0.017 ----- -1.611 -2.135 ----- RESID 49 (T): -3.768 0.261 ----- -5.011 -1.114 -0.605 RESID 50 (R): 1.811 -0.068 ----- -1.469 -1.605 0.195 RESID 51 (T): -1.538 -0.296 ----- -2.492 -2.343 -0.203 RESID 52 (S): -2.252 -0.164 ----- -1.805 -2.708 -0.087 RESID 53 (K): 1.235 0.064 ----- -1.579 -0.013 0.590 RESID 54 (V): 0.886 -0.241 ----- -1.762 -1.887 0.748 RESID 55 (R): 0.274 -0.291 ----- -1.620 -2.786 0.901 RESID 56 (Q): -2.449 -0.129 ----- -3.304 -3.003 -0.346 RESID 57 (L): 1.260 -0.328 ----- -2.368 -3.387 0.679 RESID 58 (L): 1.163 0.082 ----- -2.717 -4.035 0.787 RESID 59 (D): 3.913 -0.048 ----- -3.162 -3.884 0.724 RESID 60 (T): 5.228 -0.135 ----- -2.548 -2.164 0.208 RESID 61 (T): 1.070 -0.840 ----- -3.935 -3.114 -0.097 RESID 62 (D): -0.867 -0.196 ----- -2.282 -2.913 -0.158 RESID 63 (I): -4.223 0.229 ----- -3.979 -1.816 -0.135 RESID 64 (Q): -0.576 -0.136 ----- -2.713 -2.623 0.247 RESID 65 (G): -3.450 ----- ----- -2.234 ----- -0.087 RESID 66 (E): 0.123 0.665 ----- -2.100 -2.307 -0.498 RESID 67 (E): 2.767 -0.457 ----- -0.284 -4.754 0.243 RESID 68 (F): 0.064 -0.422 ----- -4.612 -1.393 -0.966 RESID 69 (A): -2.508 -0.134 ----- -2.750 -1.920 -0.769 RESID 70 (K): -1.590 -0.554 ----- -1.339 -1.654 0.235 RESID 71 (V): -2.312 -0.488 ----- -1.232 -2.375 -0.347 RESID 72 (I): -2.450 -0.185 ----- -3.201 -2.468 -0.678 RESID 73 (V): -1.441 -0.361 ----- -1.278 -2.149 -0.116 RESID 74 (Q): -3.068 -0.276 ----- -3.357 -2.509 -0.543 RESID 75 (K): -4.075 0.016 ----- -4.591 -4.722 0.061 RESID 76 (L): 4.571 0.117 ----- -1.632 -2.754 0.591 RESID 77 (K): 1.565 -0.609 ----- -1.333 -2.445 -0.253 RESID 78 (D): 4.054 -0.249 ----- -1.523 -3.262 1.017 RESID 79 (N): 0.395 -0.075 ----- -1.988 -2.934 -0.197 RESID 80 (K): -1.341 -0.212 ----- -3.326 -3.393 0.439 RESID 81 (Q): -1.793 0.175 ----- -1.993 -7.090 -1.323 RESID 82 (M): 8.240 0.258 ----- -2.131 -2.118 -0.379 RESID 83 (G): 1.812 ----- ----- -2.952 ----- 0.633 RESID 84 (L): -0.097 -0.228 ----- -1.608 -1.394 -0.405 RESID 85 (Q): -3.358 -0.440 ----- -6.923 -1.609 -0.643 RESID 86 (P): ----- 0.097 ----- -3.212 2.354 ----- RESID 87 (Y): -1.400 -0.219 ----- -2.530 -2.421 0.601 RESID 88 (P): ----- -0.011 ----- -1.653 -4.181 ----- RESID 89 (E): 2.766 -0.142 ----- -1.502 -0.839 -0.124 RESID 90 (I): 5.381 0.084 ----- -4.352 -1.125 0.237 RESID 91 (L): 5.047 -0.064 ----- -2.103 -2.259 0.532 RESID 92 (V): 2.011 0.323 ----- -4.187 -0.968 0.237 RESID 93 (V): 1.218 -0.207 ----- -1.497 -4.752 0.264 RESID 94 (S): 1.083 -0.025 ----- -3.409 -2.437 0.143 RESID 95 (R): 0.388 0.239 ----- -3.443 -2.077 0.054 RESID 96 (S): -1.196 -0.095 ----- -3.300 -3.152 -0.146 RESID 97 (P): ----- -0.157 ----- -2.101 -2.930 ----- RESID 98 (S): 0.768 -0.226 ----- -1.939 -2.336 0.082 RESID 99 (L): 2.593 0.307 ----- -2.711 -1.756 0.084 RESID 100 (N): 3.800 0.115 ----- -3.446 -2.998 0.258 RESID 101 (L): 3.915 -0.478 ----- -1.844 -2.440 -0.125 RESID 102 (L): -0.252 0.021 ----- -1.925 -2.402 0.202 RESID 103 (Q): 1.179 0.178 ----- -2.637 -1.490 0.006 RESID 104 (N): 1.982 -0.133 ----- -2.022 -2.938 0.113 RESID 105 (K): -1.822 -0.146 ----- -2.853 -2.812 -0.240 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 100 Average Difference: 0.016 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 106 Average Difference: 0.094 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.661 ppm Count: 104 Average Difference: 2.406 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 2.801 ppm Count: 102 Average Difference: 2.558 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 100 Average Difference: -0.087 +/- 0.592 ppm