For BMRB entry 25324: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 121.711 1.491 RESID 3 (L): HA 5.157 5.157 5.199 -0.042 RESID 3 (L): C 175.786 175.786 175.865 -0.079 RESID 3 (L): CA 54.284 54.284 53.835 0.449 RESID 3 (L): CB 43.330 43.330 42.992 0.338 RESID 3 (L): H 8.711 8.711 8.569 0.142 RESID 4 (Y): N 120.906 120.906 126.762 -5.856 RESID 4 (Y): HA 5.024 5.024 5.045 -0.021 RESID 4 (Y): C 175.953 175.953 175.133 0.820 RESID 4 (Y): CA 56.377 56.377 56.829 -0.452 RESID 4 (Y): CB 41.655 41.655 42.612 -0.957 RESID 4 (Y): H 9.142 9.142 9.595 -0.453 RESID 5 (N): N 120.496 120.496 120.014 0.482 RESID 5 (N): HA 5.116 5.116 4.959 0.157 RESID 5 (N): C 174.953 174.953 173.798 1.155 RESID 5 (N): CA 52.947 52.947 53.157 -0.210 RESID 5 (N): CB 38.891 38.891 40.628 -1.737 RESID 5 (N): H 8.787 8.787 9.160 -0.373 RESID 6 (V): N 127.428 127.428 123.386 4.042 RESID 6 (V): HA 4.362 4.362 4.326 0.036 RESID 6 (V): C 174.955 174.955 174.456 0.499 RESID 6 (V): CA 61.433 61.433 60.631 0.802 RESID 6 (V): CB 33.331 33.331 32.566 0.764 RESID 6 (V): H 8.806 8.806 8.564 0.242 RESID 7 (E): N 124.355 124.355 126.647 -2.292 RESID 7 (E): HA 4.982 4.982 5.007 -0.025 RESID 7 (E): C 174.551 174.551 174.905 -0.354 RESID 7 (E): CA 53.789 53.789 54.657 -0.868 RESID 7 (E): CB 34.567 34.567 33.093 1.474 RESID 7 (E): H 8.800 8.800 8.875 -0.075 RESID 8 (N): N 116.231 116.231 121.321 -5.090 RESID 8 (N): HA 6.041 6.041 5.917 0.124 RESID 8 (N): C 172.709 172.709 173.799 -1.090 RESID 8 (N): CA 51.617 51.617 52.593 -0.976 RESID 8 (N): CB 45.585 45.585 43.331 2.254 RESID 8 (N): H 9.320 9.320 9.335 -0.015 RESID 9 (Q): N 120.762 120.762 121.875 -1.113 RESID 9 (Q): HA 4.174 4.174 4.554 -0.380 RESID 9 (Q): C 173.454 173.454 174.185 -0.731 RESID 9 (Q): CA 53.960 53.960 54.372 -0.412 RESID 9 (Q): CB 30.691 30.691 30.880 -0.189 RESID 9 (Q): H 6.887 6.887 8.659 -1.772 RESID 10 (W): N 127.775 127.775 124.662 3.113 RESID 10 (W): HA 4.988 4.988 5.065 -0.077 RESID 10 (W): C 175.281 175.281 175.450 -0.169 RESID 10 (W): CA 56.293 56.293 57.101 -0.808 RESID 10 (W): CB 29.742 29.742 29.963 -0.221 RESID 10 (W): H 8.518 8.518 8.170 0.348 RESID 11 (G): N 107.838 107.838 108.018 -0.180 RESID 11 (G): C 174.733 174.733 174.075 0.658 RESID 11 (G): CA 44.836 44.836 44.422 0.414 RESID 11 (G): H 8.461 8.461 8.081 0.380 RESID 12 (G): N 109.696 109.696 107.746 1.950 RESID 12 (G): C 174.133 174.133 175.049 -0.916 RESID 12 (G): CA 43.789 43.789 44.195 -0.406 RESID 12 (G): H 8.138 8.138 7.164 0.974 RESID 13 (S): N 111.308 111.308 115.701 -4.393 RESID 13 (S): HA 4.092 4.092 4.052 0.040 RESID 13 (S): C 175.622 175.622 175.393 0.229 RESID 13 (S): CA 60.494 60.494 60.562 -0.068 RESID 13 (S): CB 63.028 63.028 63.255 -0.227 RESID 13 (S): H 8.215 8.215 8.632 -0.417 RESID 14 (S): N 115.290 115.290 114.770 0.520 RESID 14 (S): HA 4.566 4.566 4.374 0.192 RESID 14 (S): C 173.532 173.532 173.681 -0.149 RESID 14 (S): CA 57.317 57.317 58.967 -1.650 RESID 14 (S): CB 63.230 63.230 63.147 0.083 RESID 14 (S): H 8.213 8.213 8.146 0.067 RESID 15 (A): N 126.470 126.470 125.110 1.360 RESID 15 (A): HA 4.403 4.403 4.579 -0.176 RESID 15 (A): CA 50.464 50.464 49.266 1.198 RESID 15 (A): CB 18.229 18.229 18.950 -0.721 RESID 15 (A): H 7.308 7.308 7.413 -0.105 RESID 16 (P): HA 4.409 4.409 4.308 0.101 RESID 16 (P): C 175.627 175.627 175.511 0.116 RESID 16 (P): CA 62.392 62.392 62.080 0.312 RESID 16 (P): CB 32.137 32.137 32.773 -0.636 RESID 17 (W): N 120.228 120.228 116.966 3.262 RESID 17 (W): HA 4.318 4.318 4.671 -0.353 RESID 17 (W): C 175.951 175.951 176.230 -0.279 RESID 17 (W): CA 56.915 56.915 56.873 0.042 RESID 17 (W): CB 29.409 29.409 30.950 -1.541 RESID 17 (W): H 8.380 8.380 8.102 0.278 RESID 18 (N): N 120.663 120.663 122.289 -1.626 RESID 18 (N): HA 5.086 5.086 5.039 0.047 RESID 18 (N): C 174.793 174.793 174.193 0.600 RESID 18 (N): CA 51.601 51.601 52.106 -0.505 RESID 18 (N): CB 42.648 42.648 41.216 1.432 RESID 18 (N): H 9.094 9.094 9.088 0.006 RESID 19 (E): N 122.202 122.202 125.275 -3.073 RESID 19 (E): HA 4.139 4.139 4.792 -0.653 RESID 19 (E): C 176.869 176.869 177.025 -0.156 RESID 19 (E): CA 58.600 58.600 56.666 1.934 RESID 19 (E): CB 29.382 29.382 30.389 -1.007 RESID 19 (E): H 9.013 9.013 9.058 -0.045 RESID 20 (G): N 112.893 112.893 114.372 -1.479 RESID 20 (G): C 174.878 174.878 173.025 1.853 RESID 20 (G): CA 44.995 44.995 44.884 0.111 RESID 20 (G): H 8.926 8.926 8.485 0.441 RESID 21 (G): N 110.354 110.354 107.168 3.186 RESID 21 (G): C 171.623 171.623 171.758 -0.135 RESID 21 (G): CA 44.398 44.398 45.032 -0.634 RESID 21 (G): H 8.258 8.258 7.529 0.729 RESID 22 (Q): N 117.541 117.541 119.624 -2.083 RESID 22 (Q): HA 5.677 5.677 5.191 0.486 RESID 22 (Q): C 175.957 175.957 175.103 0.854 RESID 22 (Q): CA 54.944 54.944 54.798 0.146 RESID 22 (Q): CB 31.085 31.085 33.245 -2.160 RESID 22 (Q): H 8.564 8.564 8.556 0.008 RESID 23 (W): N 127.208 127.208 121.144 6.064 RESID 23 (W): HA 5.199 5.199 5.054 0.145 RESID 23 (W): CA 54.531 54.531 54.650 -0.119 RESID 23 (W): CB 31.683 31.683 32.751 -1.068 RESID 23 (W): H 9.347 9.347 9.220 0.127 RESID 24 (E): N 123.504 123.504 121.151 2.353 RESID 24 (E): HA 5.508 5.508 5.538 -0.030 RESID 24 (E): C 174.222 174.222 175.393 -1.171 RESID 24 (E): CA 55.591 55.591 55.251 0.340 RESID 24 (E): CB 30.615 30.615 32.846 -2.231 RESID 24 (E): H 9.296 9.296 8.664 0.632 RESID 25 (I): N 123.447 123.447 126.468 -3.021 RESID 25 (I): HA 3.436 3.436 3.561 -0.125 RESID 25 (I): C 175.790 175.790 175.172 0.618 RESID 25 (I): CA 59.627 59.627 59.982 -0.355 RESID 25 (I): CB 40.952 40.952 40.924 0.028 RESID 25 (I): H 8.635 8.635 8.891 -0.256 RESID 26 (G): N 111.544 111.544 111.976 -0.432 RESID 26 (G): C 172.122 172.122 175.392 -3.270 RESID 26 (G): CA 44.078 44.078 44.782 -0.705 RESID 26 (G): H 3.381 3.381 7.084 -3.703 RESID 27 (S): N 112.279 112.279 115.088 -2.809 RESID 27 (S): HA 4.876 4.876 4.293 0.583 RESID 27 (S): C 174.113 174.113 175.190 -1.077 RESID 27 (S): CA 56.954 56.954 59.004 -2.050 RESID 27 (S): CB 64.554 64.554 62.904 1.650 RESID 27 (S): H 8.212 8.212 8.169 0.043 RESID 28 (R): N 120.872 120.872 121.693 -0.821 RESID 28 (R): HA 4.763 4.763 4.773 -0.010 RESID 28 (R): C 176.119 176.119 176.090 0.029 RESID 28 (R): CA 55.117 55.117 56.122 -1.005 RESID 28 (R): CB 31.830 31.830 30.441 1.389 RESID 28 (R): H 7.849 7.849 8.327 -0.478 RESID 29 (S): N 118.985 118.985 114.486 4.499 RESID 29 (S): HA 4.192 4.192 4.168 0.024 RESID 29 (S): C 174.622 174.622 174.650 -0.028 RESID 29 (S): CA 60.072 60.072 61.079 -1.007 RESID 29 (S): CB 62.876 62.876 61.565 1.312 RESID 29 (S): H 8.892 8.892 8.006 0.886 RESID 30 (D): N 117.632 117.632 122.676 -5.044 RESID 30 (D): HA 4.618 4.618 4.734 -0.116 RESID 30 (D): C 175.101 175.101 175.468 -0.367 RESID 30 (D): CA 53.052 53.052 54.990 -1.938 RESID 30 (D): CB 40.523 40.523 41.611 -1.088 RESID 30 (D): H 8.441 8.441 8.281 0.160 RESID 31 (Q): N 118.273 118.273 118.059 0.214 RESID 31 (Q): HA 4.485 4.485 4.585 -0.100 RESID 31 (Q): C 173.453 173.453 174.339 -0.886 RESID 31 (Q): CA 54.868 54.868 54.620 0.248 RESID 31 (Q): CB 33.249 33.249 30.117 3.132 RESID 31 (Q): H 7.029 7.029 7.974 -0.945 RESID 32 (N): N 120.865 120.865 121.497 -0.632 RESID 32 (N): HA 5.120 5.120 4.935 0.185 RESID 32 (N): C 175.198 175.198 174.137 1.061 RESID 32 (N): CA 51.869 51.869 52.778 -0.909 RESID 32 (N): CB 39.630 39.630 40.192 -0.562 RESID 32 (N): H 8.713 8.713 8.826 -0.113 RESID 33 (V): N 122.111 122.111 122.440 -0.329 RESID 33 (V): HA 3.705 3.705 4.193 -0.488 RESID 33 (V): C 174.950 174.950 176.010 -1.060 RESID 33 (V): CA 63.847 63.847 62.215 1.631 RESID 33 (V): CB 32.350 32.350 31.806 0.544 RESID 33 (V): H 8.542 8.542 8.868 -0.326 RESID 34 (V): N 113.282 113.282 118.667 -5.385 RESID 34 (V): HA 4.645 4.645 4.465 0.180 RESID 34 (V): C 175.574 175.574 174.696 0.878 RESID 34 (V): CA 59.974 59.974 61.718 -1.744 RESID 34 (V): CB 33.029 33.029 33.142 -0.113 RESID 34 (V): H 8.744 8.744 8.817 -0.073 RESID 35 (A): N 122.102 122.102 121.400 0.702 RESID 35 (A): HA 4.803 4.803 5.149 -0.346 RESID 35 (A): C 175.947 175.947 174.973 0.974 RESID 35 (A): CA 53.250 53.250 51.027 2.223 RESID 35 (A): CB 21.628 21.628 22.439 -0.811 RESID 35 (A): H 7.677 7.677 7.814 -0.137 RESID 36 (I): N 118.005 118.005 121.526 -3.521 RESID 36 (I): HA 4.028 4.028 4.184 -0.156 RESID 36 (I): C 173.116 173.116 173.674 -0.558 RESID 36 (I): CA 62.182 62.182 61.192 0.990 RESID 36 (I): CB 42.485 42.485 41.388 1.097 RESID 36 (I): H 8.126 8.126 8.903 -0.777 RESID 37 (N): N 125.632 125.632 126.464 -0.832 RESID 37 (N): HA 5.681 5.681 5.718 -0.037 RESID 37 (N): C 174.854 174.854 173.955 0.899 RESID 37 (N): CA 52.530 52.530 52.423 0.106 RESID 37 (N): CB 38.853 38.853 40.812 -1.958 RESID 37 (N): H 8.577 8.577 8.891 -0.314 RESID 38 (V): N 114.223 114.223 116.959 -2.736 RESID 38 (V): HA 5.203 5.203 5.032 0.171 RESID 38 (V): C 174.854 174.854 173.450 1.404 RESID 38 (V): CA 57.980 57.980 59.534 -1.554 RESID 38 (V): CB 36.044 36.044 35.886 0.158 RESID 38 (V): H 8.874 8.874 8.673 0.201 RESID 39 (E): N 118.277 118.277 121.482 -3.205 RESID 39 (E): HA 5.082 5.082 5.243 -0.161 RESID 39 (E): C 174.548 174.548 174.924 -0.376 RESID 39 (E): CA 54.993 54.993 54.188 0.805 RESID 39 (E): CB 33.578 33.578 34.625 -1.047 RESID 39 (E): H 8.761 8.761 9.065 -0.304 RESID 40 (S): N 114.960 114.960 119.885 -4.925 RESID 40 (S): HA 5.265 5.265 5.199 0.066 RESID 40 (S): C 175.783 175.783 175.669 0.114 RESID 40 (S): CA 55.880 55.880 57.598 -1.718 RESID 40 (S): CB 65.911 65.911 63.541 2.370 RESID 40 (S): H 8.500 8.500 8.397 0.103 RESID 41 (G): N 117.567 117.567 114.076 3.491 RESID 41 (G): C 174.119 174.119 174.316 -0.197 RESID 41 (G): CA 44.688 44.688 45.833 -1.145 RESID 41 (G): H 9.533 9.533 9.012 0.521 RESID 42 (D): N 122.141 122.141 120.805 1.336 RESID 42 (D): HA 4.800 4.800 4.888 -0.088 RESID 42 (D): C 176.121 176.121 176.807 -0.686 RESID 42 (D): CA 52.146 52.146 53.388 -1.242 RESID 42 (D): CB 39.354 39.354 42.309 -2.955 RESID 42 (D): H 8.644 8.644 7.822 0.822 RESID 43 (D): N 116.025 116.025 120.706 -4.681 RESID 43 (D): HA 4.229 4.229 4.524 -0.295 RESID 43 (D): C 176.018 176.018 176.415 -0.397 RESID 43 (D): CA 55.249 55.249 54.632 0.617 RESID 43 (D): CB 38.559 38.559 39.174 -0.615 RESID 43 (D): H 9.111 9.111 8.752 0.359 RESID 44 (G): N 104.263 104.263 105.997 -1.734 RESID 44 (G): C 173.922 173.922 174.947 -1.025 RESID 44 (G): CA 45.301 45.301 45.442 -0.141 RESID 44 (G): H 9.063 9.063 7.993 1.070 RESID 45 (Q): N 121.691 121.691 117.826 3.865 RESID 45 (Q): HA 4.086 4.086 4.271 -0.185 RESID 45 (Q): C 176.284 176.284 175.739 0.545 RESID 45 (Q): CA 58.118 58.118 57.548 0.570 RESID 45 (Q): CB 27.674 27.674 29.148 -1.474 RESID 45 (Q): H 7.356 7.356 8.165 -0.809 RESID 46 (T): N 111.843 111.843 113.765 -1.922 RESID 46 (T): HA 5.355 5.355 5.368 -0.013 RESID 46 (T): C 174.451 174.451 172.720 1.731 RESID 46 (T): CA 59.644 59.644 60.599 -0.955 RESID 46 (T): CB 72.714 72.714 69.306 3.408 RESID 46 (T): H 10.123 10.123 7.782 2.341 RESID 47 (L): N 119.302 119.302 129.756 -10.454 RESID 47 (L): HA 4.807 4.807 4.819 -0.012 RESID 47 (L): C 175.487 175.487 175.330 0.157 RESID 47 (L): CA 53.070 53.070 53.771 -0.701 RESID 47 (L): CB 48.003 48.003 42.812 5.191 RESID 47 (L): H 8.364 8.364 8.795 -0.431 RESID 48 (N): N 116.844 116.844 119.206 -2.362 RESID 48 (N): HA 5.729 5.729 6.059 -0.330 RESID 48 (N): C 174.460 174.460 175.012 -0.552 RESID 48 (N): CA 52.739 52.739 51.096 1.643 RESID 48 (N): CB 43.413 43.413 42.291 1.122 RESID 48 (N): H 8.748 8.748 8.855 -0.107 RESID 49 (G): N 109.417 109.417 106.856 2.561 RESID 49 (G): C 172.126 172.126 172.430 -0.304 RESID 49 (G): CA 46.491 46.491 46.180 0.311 RESID 49 (G): H 8.744 8.744 8.872 -0.128 RESID 50 (T): N 119.162 119.162 118.200 0.962 RESID 50 (T): HA 5.556 5.556 5.351 0.205 RESID 50 (T): C 171.790 171.790 172.682 -0.892 RESID 50 (T): CA 59.371 59.371 61.794 -2.423 RESID 50 (T): CB 72.799 72.799 71.735 1.064 RESID 50 (T): H 8.799 8.799 8.836 -0.037 RESID 51 (M): N 115.232 115.232 126.038 -10.806 RESID 51 (M): HA 4.886 4.886 4.988 -0.102 RESID 51 (M): C 172.708 172.708 173.617 -0.909 RESID 51 (M): CA 54.722 54.722 53.579 1.143 RESID 51 (M): CB 34.557 34.557 37.402 -2.845 RESID 51 (M): H 9.062 9.062 9.348 -0.286 RESID 52 (T): N 113.697 113.697 122.082 -8.385 RESID 52 (T): HA 4.682 4.682 4.812 -0.130 RESID 52 (T): C 173.952 173.952 173.601 0.351 RESID 52 (T): CA 61.395 61.395 61.553 -0.158 RESID 52 (T): CB 71.734 71.734 70.939 0.795 RESID 52 (T): H 8.685 8.685 8.831 -0.146 RESID 53 (Y): N 129.086 129.086 126.276 2.810 RESID 53 (Y): HA 4.800 4.800 4.854 -0.054 RESID 53 (Y): C 175.214 175.214 176.321 -1.107 RESID 53 (Y): CA 58.881 58.881 58.358 0.523 RESID 53 (Y): CB 40.512 40.512 39.951 0.561 RESID 53 (Y): H 10.112 10.112 8.674 1.438 RESID 54 (A): N 119.947 119.947 123.883 -3.936 RESID 54 (A): HA 4.002 4.002 4.347 -0.345 RESID 54 (A): C 178.285 178.285 177.928 0.357 RESID 54 (A): CA 53.971 53.971 53.670 0.301 RESID 54 (A): CB 18.717 18.717 18.725 -0.008 RESID 54 (A): H 8.704 8.704 8.663 0.041 RESID 55 (G): N 110.940 110.940 111.274 -0.334 RESID 55 (G): C 173.903 173.903 174.447 -0.544 RESID 55 (G): CA 45.016 45.016 45.740 -0.724 RESID 55 (G): H 8.745 8.745 8.768 -0.023 RESID 56 (E): N 120.073 120.073 120.259 -0.186 RESID 56 (E): HA 4.709 4.709 4.749 -0.040 RESID 56 (E): C 175.906 175.906 176.254 -0.348 RESID 56 (E): CA 54.423 54.423 54.959 -0.536 RESID 56 (E): CB 32.824 32.824 32.288 0.536 RESID 56 (E): H 8.039 8.039 7.841 0.198 RESID 57 (G): N 105.298 105.298 107.822 -2.524 RESID 57 (G): CA 43.802 43.802 43.396 0.406 RESID 57 (G): H 7.937 7.937 8.293 -0.356 RESID 58 (P): HA 4.934 4.934 4.582 0.352 RESID 58 (P): C 177.785 177.785 176.320 1.465 RESID 58 (P): CA 63.132 63.132 63.175 -0.043 RESID 58 (P): CB 31.840 31.840 32.223 -0.383 RESID 59 (I): N 117.386 117.386 117.262 0.124 RESID 59 (I): HA 4.988 4.988 4.656 0.332 RESID 59 (I): C 175.688 175.688 174.939 0.749 RESID 59 (I): CA 59.543 59.543 59.191 0.352 RESID 59 (I): CB 42.288 42.288 41.159 1.129 RESID 59 (I): H 9.600 9.600 8.925 0.675 RESID 60 (G): N 107.164 107.164 107.270 -0.106 RESID 60 (G): C 173.787 173.787 172.490 1.297 RESID 60 (G): CA 46.235 46.235 44.428 1.807 RESID 60 (G): H 8.957 8.957 8.396 0.561 RESID 61 (F): N 124.597 124.597 126.185 -1.588 RESID 61 (F): HA 5.223 5.223 5.436 -0.212 RESID 61 (F): C 173.126 173.126 173.280 -0.154 RESID 61 (F): CA 56.861 56.861 56.674 0.187 RESID 61 (F): CB 43.217 43.217 43.385 -0.168 RESID 61 (F): H 8.788 8.788 8.993 -0.205 RESID 62 (R): N 129.706 129.706 127.373 2.333 RESID 62 (R): HA 5.132 5.132 5.412 -0.280 RESID 62 (R): C 172.456 172.456 172.911 -0.455 RESID 62 (R): CA 54.954 54.954 54.120 0.834 RESID 62 (R): CB 32.870 32.870 34.472 -1.602 RESID 62 (R): H 8.405 8.405 8.523 -0.118 RESID 63 (A): N 122.744 122.744 128.895 -6.151 RESID 63 (A): HA 5.345 5.345 5.332 0.013 RESID 63 (A): C 176.120 176.120 175.564 0.556 RESID 63 (A): CA 49.919 49.919 50.102 -0.183 RESID 63 (A): CB 24.773 24.773 22.852 1.921 RESID 63 (A): H 8.628 8.628 8.916 -0.288 RESID 64 (T): N 116.855 116.855 119.252 -2.397 RESID 64 (T): HA 4.848 4.848 5.172 -0.324 RESID 64 (T): C 172.957 172.957 173.849 -0.892 RESID 64 (T): CA 61.211 61.211 61.545 -0.334 RESID 64 (T): CB 71.064 71.064 70.705 0.359 RESID 64 (T): H 8.315 8.315 8.725 -0.410 RESID 65 (L): N 129.360 129.360 129.391 -0.031 RESID 65 (L): HA 3.362 3.362 4.057 -0.695 RESID 65 (L): C 176.459 176.459 176.288 0.171 RESID 65 (L): CA 55.687 55.687 54.766 0.921 RESID 65 (L): CB 41.711 41.711 42.353 -0.642 RESID 65 (L): H 8.877 8.877 9.020 -0.143 RESID 66 (L): N 128.683 128.683 128.001 0.682 RESID 66 (L): HA 4.376 4.376 4.252 0.124 RESID 66 (L): C 177.621 177.621 177.371 0.250 RESID 66 (L): CA 54.700 54.700 55.810 -1.110 RESID 66 (L): CB 42.302 42.302 42.171 0.131 RESID 66 (L): H 9.320 9.320 9.214 0.106 RESID 67 (G): N 105.361 105.361 105.609 -0.248 RESID 67 (G): C 173.618 173.618 174.057 -0.439 RESID 67 (G): CA 43.367 43.367 44.830 -1.463 RESID 67 (G): H 6.639 6.639 8.211 -1.572 RESID 68 (N): N 121.848 121.848 117.881 3.967 RESID 68 (N): HA 4.331 4.331 4.825 -0.494 RESID 68 (N): C 174.316 174.316 175.067 -0.751 RESID 68 (N): CA 54.552 54.552 51.668 2.884 RESID 68 (N): CB 37.165 37.165 38.879 -1.714 RESID 68 (N): H 9.236 9.236 7.771 1.465 RESID 69 (N): N 109.509 109.509 113.898 -4.389 RESID 69 (N): HA 4.080 4.080 4.119 -0.039 RESID 69 (N): C 171.456 171.456 173.515 -2.059 RESID 69 (N): CA 55.750 55.750 54.715 1.035 RESID 69 (N): CB 37.306 37.306 36.643 0.663 RESID 69 (N): H 8.651 8.651 8.471 0.180 RESID 70 (S): N 113.479 113.479 115.257 -1.778 RESID 70 (S): HA 5.437 5.437 4.943 0.494 RESID 70 (S): C 173.750 173.750 172.719 1.031 RESID 70 (S): CA 57.139 57.139 58.225 -1.086 RESID 70 (S): CB 63.818 63.818 64.270 -0.452 RESID 70 (S): H 7.693 7.693 7.240 0.453 RESID 71 (Y): N 123.132 123.132 126.341 -3.209 RESID 71 (Y): HA 5.143 5.143 5.114 0.029 RESID 71 (Y): CA 56.648 56.648 56.387 0.261 RESID 71 (Y): CB 42.445 42.445 41.557 0.888 RESID 71 (Y): H 9.326 9.326 9.554 -0.228 RESID 72 (E): N 122.396 122.396 124.128 -1.732 RESID 72 (E): HA 4.806 4.806 4.439 0.367 RESID 72 (E): C 175.698 175.698 175.077 0.621 RESID 72 (E): CA 55.167 55.167 56.127 -0.960 RESID 72 (E): CB 30.184 30.184 30.812 -0.628 RESID 72 (E): H 8.624 8.624 9.051 -0.427 RESID 73 (V): N 128.513 128.513 127.939 0.574 RESID 73 (V): HA 4.199 4.199 4.243 -0.044 RESID 73 (V): C 175.369 175.369 174.907 0.462 RESID 73 (V): CA 61.480 61.480 60.948 0.532 RESID 73 (V): CB 33.333 33.333 32.392 0.941 RESID 73 (V): H 8.564 8.564 9.004 -0.440 RESID 74 (E): N 124.842 124.842 126.205 -1.363 RESID 74 (E): HA 5.087 5.087 5.032 0.055 RESID 74 (E): C 174.415 174.415 174.730 -0.315 RESID 74 (E): CA 54.337 54.337 54.765 -0.428 RESID 74 (E): CB 35.157 35.157 33.725 1.432 RESID 74 (E): H 9.011 9.011 8.987 0.024 RESID 75 (N): N 116.136 116.136 120.249 -4.113 RESID 75 (N): HA 6.139 6.139 5.779 0.360 RESID 75 (N): C 172.703 172.703 173.342 -0.639 RESID 75 (N): CA 51.825 51.825 52.374 -0.549 RESID 75 (N): CB 45.896 45.896 43.154 2.742 RESID 75 (N): H 9.424 9.424 9.213 0.211 RESID 76 (Q): N 120.762 120.762 122.310 -1.548 RESID 76 (Q): HA 4.040 4.040 4.397 -0.357 RESID 76 (Q): C 173.113 173.113 173.828 -0.715 RESID 76 (Q): CA 54.223 54.223 54.346 -0.123 RESID 76 (Q): CB 30.348 30.348 31.323 -0.975 RESID 76 (Q): H 7.106 7.106 8.706 -1.600 RESID 77 (W): N 125.598 125.598 125.062 0.536 RESID 77 (W): HA 5.152 5.152 5.104 0.048 RESID 77 (W): C 175.502 175.502 175.342 0.160 RESID 77 (W): CA 55.764 55.764 56.793 -1.029 RESID 77 (W): CB 29.999 29.999 30.769 -0.770 RESID 77 (W): H 8.181 8.181 7.972 0.209 RESID 78 (G): N 107.901 107.901 108.284 -0.383 RESID 78 (G): C 174.611 174.611 174.157 0.454 RESID 78 (G): CA 44.902 44.902 45.388 -0.486 RESID 78 (G): H 8.778 8.778 8.844 -0.066 RESID 79 (G): N 109.844 109.844 108.143 1.701 RESID 79 (G): C 173.782 173.782 174.211 -0.429 RESID 79 (G): CA 43.793 43.793 44.443 -0.650 RESID 79 (G): H 8.198 8.198 7.588 0.610 RESID 80 (D): N 115.837 115.837 117.591 -1.754 RESID 80 (D): HA 4.241 4.241 4.329 -0.088 RESID 80 (D): C 177.285 177.285 176.679 0.606 RESID 80 (D): CA 56.183 56.183 55.928 0.255 RESID 80 (D): CB 40.523 40.523 40.601 -0.078 RESID 80 (D): H 8.132 8.132 8.696 -0.564 RESID 81 (S): N 112.690 112.690 114.161 -1.471 RESID 81 (S): HA 4.513 4.513 4.414 0.099 RESID 81 (S): C 173.684 173.684 174.396 -0.712 RESID 81 (S): CA 57.232 57.232 58.010 -0.777 RESID 81 (S): CB 63.170 63.170 63.261 -0.091 RESID 81 (S): H 8.179 8.179 8.129 0.050 RESID 82 (A): N 126.310 126.310 126.919 -0.609 RESID 82 (A): HA 4.403 4.403 4.566 -0.163 RESID 82 (A): CA 50.466 50.466 49.871 0.595 RESID 82 (A): CB 18.198 18.198 18.575 -0.377 RESID 82 (A): H 7.274 7.274 7.282 -0.008 RESID 83 (P): HA 4.373 4.373 4.327 0.046 RESID 83 (P): C 175.378 175.378 175.270 0.108 RESID 83 (P): CA 62.327 62.327 62.057 0.270 RESID 83 (P): CB 32.164 32.164 32.708 -0.544 RESID 84 (W): N 120.106 120.106 116.789 3.317 RESID 84 (W): HA 4.271 4.271 4.579 -0.308 RESID 84 (W): C 176.358 176.358 176.094 0.264 RESID 84 (W): CA 56.946 56.946 56.769 0.177 RESID 84 (W): CB 29.716 29.716 31.164 -1.448 RESID 84 (W): H 8.329 8.329 7.989 0.340 RESID 85 (H): N 118.543 118.543 120.093 -1.550 RESID 85 (H): HA 4.918 4.918 4.958 -0.040 RESID 85 (H): C 174.950 174.950 175.147 -0.197 RESID 85 (H): CA 53.469 53.469 54.944 -1.475 RESID 85 (H): CB 31.673 31.673 33.350 -1.677 RESID 85 (H): H 9.204 9.204 9.173 0.031 RESID 86 (S): N 117.803 117.803 118.281 -0.478 RESID 86 (S): HA 4.412 4.412 4.204 0.208 RESID 86 (S): C 175.691 175.691 174.603 1.088 RESID 86 (S): CA 60.257 60.257 59.480 0.777 RESID 86 (S): CB 63.015 63.015 63.565 -0.549 RESID 86 (S): H 9.168 9.168 8.945 0.223 RESID 87 (G): N 115.773 115.773 110.130 5.643 RESID 87 (G): C 174.288 174.288 173.423 0.865 RESID 87 (G): CA 44.701 44.701 45.296 -0.595 RESID 87 (G): H 9.284 9.284 8.820 0.464 RESID 88 (G): N 109.162 109.162 107.311 1.851 RESID 88 (G): C 171.120 171.120 171.591 -0.471 RESID 88 (G): CA 44.594 44.594 45.191 -0.596 RESID 88 (G): H 8.054 8.054 7.967 0.087 RESID 89 (N): N 117.048 117.048 119.439 -2.391 RESID 89 (N): HA 6.038 6.038 5.763 0.275 RESID 89 (N): C 175.287 175.287 175.098 0.189 RESID 89 (N): CA 51.865 51.865 52.075 -0.210 RESID 89 (N): CB 39.605 39.605 40.730 -1.125 RESID 89 (N): H 8.516 8.516 8.765 -0.249 RESID 90 (W): N 125.844 125.844 126.652 -0.808 RESID 90 (W): HA 5.253 5.253 5.254 -0.001 RESID 90 (W): C 175.278 175.278 175.348 -0.070 RESID 90 (W): CA 54.268 54.268 53.947 0.321 RESID 90 (W): CB 31.958 31.958 32.119 -0.161 RESID 90 (W): H 9.282 9.282 9.385 -0.103 RESID 91 (I): N 123.134 123.134 121.206 1.928 RESID 91 (I): HA 5.446 5.446 4.895 0.551 RESID 91 (I): C 175.489 175.489 175.285 0.204 RESID 91 (I): CA 60.826 60.826 59.812 1.014 RESID 91 (I): CB 39.676 39.676 37.790 1.886 RESID 91 (I): H 9.318 9.318 8.756 0.562 RESID 92 (L): N 123.452 123.452 129.157 -5.705 RESID 92 (L): HA 3.942 3.942 3.791 0.151 RESID 92 (L): C 173.620 173.620 174.328 -0.708 RESID 92 (L): CA 52.256 52.256 53.694 -1.438 RESID 92 (L): CB 43.508 43.508 41.617 1.891 RESID 92 (L): H 8.463 8.463 8.988 -0.525 RESID 93 (G): N 103.987 103.987 108.076 -4.089 RESID 93 (G): C 172.284 172.284 174.125 -1.841 RESID 93 (G): CA 43.500 43.500 45.555 -2.055 RESID 93 (G): H 2.937 2.937 7.361 -4.424 RESID 94 (S): N 110.274 110.274 117.789 -7.515 RESID 94 (S): HA 4.711 4.711 4.693 0.018 RESID 94 (S): C 174.784 174.784 175.197 -0.413 RESID 94 (S): CA 56.555 56.555 59.209 -2.655 RESID 94 (S): CB 65.051 65.051 64.961 0.090 RESID 94 (S): H 7.919 7.919 9.363 -1.444 RESID 95 (R): N 123.020 123.020 122.002 1.018 RESID 95 (R): HA 4.672 4.672 4.438 0.234 RESID 95 (R): C 176.120 176.120 176.181 -0.061 RESID 95 (R): CA 55.374 55.374 55.174 0.200 RESID 95 (R): CB 31.848 31.848 31.701 0.147 RESID 95 (R): H 9.148 9.148 7.572 1.576 RESID 96 (E): N 120.357 120.357 122.520 -2.163 RESID 96 (E): HA 4.282 4.282 4.199 0.083 RESID 96 (E): C 176.278 176.278 176.326 -0.048 RESID 96 (E): CA 56.530 56.530 57.922 -1.392 RESID 96 (E): CB 30.153 30.153 29.997 0.156 RESID 96 (E): H 8.610 8.610 8.756 -0.146 RESID 97 (N): N 117.678 117.678 116.001 1.677 RESID 97 (N): HA 4.612 4.612 4.709 -0.097 RESID 97 (N): C 173.949 173.949 174.181 -0.232 RESID 97 (N): CA 53.015 53.015 52.313 0.702 RESID 97 (N): CB 38.166 38.166 38.308 -0.142 RESID 97 (N): H 8.533 8.533 8.002 0.531 RESID 98 (Q): N 118.592 118.592 120.287 -1.695 RESID 98 (Q): HA 4.360 4.360 4.402 -0.042 RESID 98 (Q): C 173.116 173.116 173.722 -0.606 RESID 98 (Q): CA 55.628 55.628 56.013 -0.385 RESID 98 (Q): CB 30.869 30.869 31.049 -0.180 RESID 98 (Q): H 7.663 7.663 7.439 0.224 RESID 99 (N): N 122.855 122.855 121.676 1.179 RESID 99 (N): HA 5.135 5.135 5.298 -0.163 RESID 99 (N): C 175.287 175.287 175.311 -0.024 RESID 99 (N): CA 52.990 52.990 52.165 0.825 RESID 99 (N): CB 40.491 40.491 40.423 0.068 RESID 99 (N): H 8.759 8.759 8.590 0.169 RESID 100 (V): N 121.385 121.385 119.702 1.683 RESID 100 (V): HA 3.748 3.748 3.641 0.107 RESID 100 (V): C 174.956 174.956 176.262 -1.306 RESID 100 (V): CA 63.843 63.843 64.330 -0.487 RESID 100 (V): CB 32.443 32.443 31.510 0.933 RESID 100 (V): H 8.717 8.717 7.970 0.747 RESID 101 (V): N 112.736 112.736 122.932 -10.196 RESID 101 (V): HA 4.645 4.645 4.440 0.205 RESID 101 (V): C 175.577 175.577 174.291 1.286 RESID 101 (V): CA 59.963 59.963 61.778 -1.815 RESID 101 (V): CB 33.041 33.041 33.689 -0.648 RESID 101 (V): H 8.802 8.802 8.648 0.154 RESID 102 (A): N 122.104 122.104 120.591 1.513 RESID 102 (A): HA 4.807 4.807 4.937 -0.130 RESID 102 (A): C 176.046 176.046 174.931 1.115 RESID 102 (A): CA 53.254 53.254 50.843 2.412 RESID 102 (A): CB 21.625 21.625 22.292 -0.667 RESID 102 (A): H 7.677 7.677 7.799 -0.122 RESID 103 (I): N 118.218 118.218 121.425 -3.207 RESID 103 (I): HA 4.027 4.027 4.331 -0.304 RESID 103 (I): C 173.118 173.118 173.854 -0.736 RESID 103 (I): CA 62.227 62.227 59.325 2.902 RESID 103 (I): CB 42.471 42.471 40.946 1.526 RESID 103 (I): H 8.102 8.102 8.538 -0.436 RESID 104 (N): N 125.938 125.938 127.065 -1.127 RESID 104 (N): HA 5.686 5.686 5.268 0.418 RESID 104 (N): C 174.870 174.870 173.612 1.258 RESID 104 (N): CA 52.553 52.553 52.004 0.549 RESID 104 (N): CB 38.852 38.852 39.869 -1.017 RESID 104 (N): H 8.668 8.668 8.922 -0.254 RESID 105 (V): N 114.631 114.631 119.691 -5.060 RESID 105 (V): HA 5.205 5.205 5.087 0.118 RESID 105 (V): C 174.788 174.788 173.473 1.315 RESID 105 (V): CA 57.979 57.979 60.084 -2.105 RESID 105 (V): CB 36.040 36.040 34.968 1.072 RESID 105 (V): H 8.933 8.933 8.916 0.017 RESID 106 (E): N 118.347 118.347 125.385 -7.038 RESID 106 (E): HA 5.080 5.080 4.983 0.097 RESID 106 (E): C 174.777 174.777 174.602 0.175 RESID 106 (E): CA 54.967 54.967 55.002 -0.035 RESID 106 (E): CB 33.643 33.643 34.001 -0.358 RESID 106 (E): H 8.814 8.814 9.097 -0.283 RESID 107 (S): N 115.335 115.335 121.211 -5.876 RESID 107 (S): HA 5.266 5.266 4.882 0.384 RESID 107 (S): C 175.787 175.787 175.146 0.641 RESID 107 (S): CA 55.888 55.888 56.636 -0.748 RESID 107 (S): CB 65.921 65.921 64.538 1.383 RESID 107 (S): H 8.576 8.576 8.512 0.064 RESID 108 (G): N 117.567 117.567 114.482 3.085 RESID 108 (G): C 173.959 173.959 174.113 -0.154 RESID 108 (G): CA 44.677 44.677 45.201 -0.524 RESID 108 (G): H 9.532 9.532 8.796 0.736 RESID 109 (D): N 122.108 122.108 120.184 1.924 RESID 109 (D): HA 4.801 4.801 4.766 0.035 RESID 109 (D): C 176.203 176.203 175.917 0.286 RESID 109 (D): CA 52.134 52.134 52.707 -0.573 RESID 109 (D): CB 39.342 39.342 43.206 -3.864 RESID 109 (D): H 8.605 8.605 7.519 1.086 RESID 110 (D): N 116.197 116.197 118.774 -2.577 RESID 110 (D): HA 4.222 4.222 4.691 -0.469 RESID 110 (D): C 175.951 175.951 176.098 -0.147 RESID 110 (D): CA 55.198 55.198 53.916 1.282 RESID 110 (D): CB 38.630 38.630 41.096 -2.466 RESID 110 (D): H 9.087 9.087 8.507 0.580 RESID 111 (G): N 103.841 103.841 107.130 -3.289 RESID 111 (G): C 173.924 173.924 174.636 -0.712 RESID 111 (G): CA 45.163 45.163 45.148 0.015 RESID 111 (G): H 8.930 8.930 7.770 1.160 RESID 112 (Q): N 121.626 121.626 120.701 0.925 RESID 112 (Q): HA 4.070 4.070 4.154 -0.084 RESID 112 (Q): C 176.431 176.431 175.070 1.361 RESID 112 (Q): CA 58.273 58.273 58.485 -0.212 RESID 112 (Q): CB 27.693 27.693 29.499 -1.806 RESID 112 (Q): H 7.351 7.351 8.048 -0.697 RESID 113 (T): N 112.322 112.322 108.208 4.114 RESID 113 (T): HA 5.331 5.331 5.170 0.161 RESID 113 (T): C 174.452 174.452 172.625 1.827 RESID 113 (T): CA 59.739 59.739 59.843 -0.104 RESID 113 (T): CB 71.773 71.773 71.953 -0.180 RESID 113 (T): H 10.053 10.053 7.768 2.285 RESID 114 (L): N 122.083 122.083 123.275 -1.192 RESID 114 (L): HA 4.581 4.581 4.623 -0.042 RESID 114 (L): C 175.113 175.113 174.989 0.124 RESID 114 (L): CA 52.905 52.905 54.016 -1.111 RESID 114 (L): CB 47.033 47.033 43.817 3.216 RESID 114 (L): H 8.978 8.978 8.907 0.071 RESID 115 (N): N 118.846 118.846 121.438 -2.592 RESID 115 (N): HA 5.770 5.770 5.597 0.173 RESID 115 (N): C 174.788 174.788 174.958 -0.170 RESID 115 (N): CA 52.342 52.342 52.245 0.097 RESID 115 (N): CB 43.414 43.414 42.022 1.392 RESID 115 (N): H 8.837 8.837 8.071 0.766 RESID 116 (G): N 109.661 109.661 110.420 -0.759 RESID 116 (G): C 172.452 172.452 172.350 0.102 RESID 116 (G): CA 46.471 46.471 46.366 0.105 RESID 116 (G): H 8.625 8.625 8.753 -0.128 RESID 117 (T): N 120.009 120.009 113.261 6.748 RESID 117 (T): HA 5.556 5.556 5.715 -0.159 RESID 117 (T): C 171.619 171.619 173.091 -1.472 RESID 117 (T): CA 59.373 59.373 60.287 -0.914 RESID 117 (T): CB 72.777 72.777 72.861 -0.084 RESID 117 (T): H 8.911 8.911 9.055 -0.144 RESID 118 (M): N 115.550 115.550 116.898 -1.348 RESID 118 (M): HA 4.889 4.889 5.231 -0.342 RESID 118 (M): C 172.707 172.707 174.059 -1.352 RESID 118 (M): CA 54.714 54.714 54.752 -0.038 RESID 118 (M): CB 33.663 33.663 37.530 -3.867 RESID 118 (M): H 9.159 9.159 9.416 -0.257 RESID 119 (T): N 113.716 113.716 114.983 -1.267 RESID 119 (T): HA 4.682 4.682 4.842 -0.160 RESID 119 (T): C 173.952 173.952 173.242 0.710 RESID 119 (T): CA 61.395 61.395 62.042 -0.647 RESID 119 (T): CB 71.746 71.746 71.500 0.246 RESID 119 (T): H 8.685 8.685 8.763 -0.078 RESID 120 (Y): N 129.153 129.153 126.339 2.814 RESID 120 (Y): HA 4.800 4.800 4.854 -0.054 RESID 120 (Y): C 175.214 175.214 175.779 -0.565 RESID 120 (Y): CA 58.877 58.877 57.712 1.165 RESID 120 (Y): CB 40.502 40.502 40.837 -0.335 RESID 120 (Y): H 10.107 10.107 8.253 1.854 RESID 121 (A): N 119.947 119.947 124.073 -4.126 RESID 121 (A): HA 4.004 4.004 4.281 -0.277 RESID 121 (A): C 178.456 178.456 177.809 0.647 RESID 121 (A): CA 53.956 53.956 53.847 0.109 RESID 121 (A): CB 18.710 18.710 18.671 0.039 RESID 121 (A): H 8.704 8.704 8.440 0.264 RESID 122 (G): N 111.186 111.186 110.774 0.412 RESID 122 (G): C 173.949 173.949 173.952 -0.003 RESID 122 (G): CA 45.002 45.002 45.242 -0.240 RESID 122 (G): H 8.792 8.792 8.634 0.158 RESID 123 (E): N 120.099 120.099 119.784 0.315 RESID 123 (E): HA 4.705 4.705 4.625 0.080 RESID 123 (E): C 175.912 175.912 175.940 -0.028 RESID 123 (E): CA 54.414 54.414 54.668 -0.254 RESID 123 (E): CB 32.784 32.784 32.590 0.194 RESID 123 (E): H 8.072 8.072 7.975 0.097 RESID 124 (G): N 105.303 105.303 109.770 -4.467 RESID 124 (G): CA 43.802 43.802 43.651 0.151 RESID 124 (G): H 7.939 7.939 8.442 -0.503 RESID 125 (P): HA 4.935 4.935 4.766 0.169 RESID 125 (P): C 177.788 177.788 176.516 1.272 RESID 125 (P): CA 63.131 63.131 63.367 -0.236 RESID 125 (P): CB 31.859 31.859 32.081 -0.222 RESID 126 (I): N 117.387 117.387 118.806 -1.419 RESID 126 (I): HA 4.899 4.899 4.681 0.218 RESID 126 (I): C 175.625 175.625 175.159 0.466 RESID 126 (I): CA 59.453 59.453 59.064 0.389 RESID 126 (I): CB 42.548 42.548 41.558 0.990 RESID 126 (I): H 9.599 9.599 8.892 0.707 RESID 127 (G): N 106.753 106.753 108.289 -1.536 RESID 127 (G): C 173.627 173.627 172.836 0.791 RESID 127 (G): CA 46.283 46.283 44.745 1.538 RESID 127 (G): H 8.840 8.840 8.674 0.166 RESID 128 (F): N 124.826 124.826 126.663 -1.837 RESID 128 (F): HA 4.944 4.944 5.184 -0.240 RESID 128 (F): C 173.087 173.087 173.252 -0.165 RESID 128 (F): CA 57.009 57.009 56.817 0.192 RESID 128 (F): CB 43.160 43.160 43.517 -0.357 RESID 128 (F): H 8.924 8.924 9.304 -0.380 RESID 129 (K): N 131.518 131.518 128.209 3.309 RESID 129 (K): HA 4.883 4.883 4.810 0.073 RESID 129 (K): C 173.863 173.863 173.961 -0.098 RESID 129 (K): CA 55.735 55.735 54.297 1.438 RESID 129 (K): CB 34.721 34.721 35.382 -0.661 RESID 129 (K): H 8.201 8.201 8.249 -0.048 RESID 130 (G): N 114.030 114.030 113.245 0.785 RESID 130 (G): C 171.951 171.951 172.783 -0.832 RESID 130 (G): CA 43.787 43.787 43.553 0.234 RESID 130 (G): H 9.325 9.325 8.782 0.543 RESID 131 (T): N 120.583 120.583 119.389 1.194 RESID 131 (T): HA 4.939 4.939 4.965 -0.026 RESID 131 (T): C 173.118 173.118 173.360 -0.242 RESID 131 (T): CA 61.266 61.266 61.630 -0.364 RESID 131 (T): CB 70.392 70.392 72.264 -1.872 RESID 131 (T): H 8.916 8.916 8.892 0.024 RESID 132 (L): N 130.774 130.774 129.565 1.209 RESID 132 (L): HA 3.500 3.500 3.946 -0.446 RESID 132 (L): C 176.574 176.574 176.074 0.500 RESID 132 (L): CA 56.187 56.187 54.751 1.436 RESID 132 (L): CB 42.447 42.447 42.850 -0.403 RESID 132 (L): H 8.527 8.527 9.149 -0.622 N HA C CA CB H RESID 4 (Y): -5.856 -0.021 0.820 -0.452 -0.957 -0.453 RESID 5 (N): 0.482 0.157 1.155 -0.210 -1.737 -0.373 RESID 6 (V): 4.042 0.036 0.499 0.802 0.764 0.242 RESID 7 (E): -2.292 -0.025 -0.354 -0.868 1.474 -0.075 RESID 8 (N): -5.090 0.124 -1.090 -0.976 2.254 -0.015 RESID 9 (Q): -1.113 -0.380 -0.731 -0.412 -0.189 -1.772 RESID 10 (W): 3.113 -0.077 -0.169 -0.808 -0.221 0.348 RESID 11 (G): -0.180 ----- 0.658 0.414 ----- 0.380 RESID 12 (G): 1.950 ----- -0.916 -0.406 ----- 0.974 RESID 13 (S): -4.393 0.040 0.229 -0.068 -0.227 -0.417 RESID 14 (S): 0.520 0.192 -0.149 -1.650 0.083 0.067 RESID 15 (A): 1.360 -0.176 ----- 1.198 -0.721 -0.105 RESID 16 (P): ----- 0.101 0.116 0.312 -0.636 ----- RESID 17 (W): 3.262 -0.353 -0.279 0.042 -1.541 0.278 RESID 18 (N): -1.626 0.047 0.600 -0.505 1.432 0.006 RESID 19 (E): -3.073 -0.653 -0.156 1.934 -1.007 -0.045 RESID 20 (G): -1.479 ----- 1.853 0.111 ----- 0.441 RESID 21 (G): 3.186 ----- -0.135 -0.634 ----- 0.729 RESID 22 (Q): -2.083 0.486 0.854 0.146 -2.160 0.008 RESID 23 (W): 6.064 0.145 ----- -0.119 -1.068 0.127 RESID 24 (E): 2.353 -0.030 -1.171 0.340 -2.231 0.632 RESID 25 (I): -3.021 -0.125 0.618 -0.355 0.028 -0.256 RESID 26 (G): -0.432 ----- -3.270 -0.705 ----- -3.703 RESID 27 (S): -2.809 0.583 -1.077 -2.050 1.650 0.043 RESID 28 (R): -0.821 -0.010 0.029 -1.005 1.389 -0.478 RESID 29 (S): 4.499 0.024 -0.028 -1.007 1.312 0.886 RESID 30 (D): -5.044 -0.116 -0.367 -1.938 -1.088 0.160 RESID 31 (Q): 0.214 -0.100 -0.886 0.248 3.132 -0.945 RESID 32 (N): -0.632 0.185 1.061 -0.909 -0.562 -0.113 RESID 33 (V): -0.329 -0.488 -1.060 1.631 0.544 -0.326 RESID 34 (V): -5.385 0.180 0.878 -1.744 -0.113 -0.073 RESID 35 (A): 0.702 -0.346 0.974 2.223 -0.811 -0.137 RESID 36 (I): -3.521 -0.156 -0.558 0.990 1.097 -0.777 RESID 37 (N): -0.832 -0.037 0.899 0.106 -1.958 -0.314 RESID 38 (V): -2.736 0.171 1.404 -1.554 0.158 0.201 RESID 39 (E): -3.205 -0.161 -0.376 0.805 -1.047 -0.304 RESID 40 (S): -4.925 0.066 0.114 -1.718 2.370 0.103 RESID 41 (G): 3.491 ----- -0.197 -1.145 ----- 0.521 RESID 42 (D): 1.336 -0.088 -0.686 -1.242 -2.955 0.822 RESID 43 (D): -4.681 -0.295 -0.397 0.617 -0.615 0.359 RESID 44 (G): -1.734 ----- -1.025 -0.141 ----- 1.070 RESID 45 (Q): 3.865 -0.185 0.545 0.570 -1.474 -0.809 RESID 46 (T): -1.922 -0.013 1.731 -0.955 3.408 2.341 RESID 47 (L): -10.454 -0.012 0.157 -0.701 5.191 -0.431 RESID 48 (N): -2.362 -0.330 -0.552 1.643 1.122 -0.107 RESID 49 (G): 2.561 ----- -0.304 0.311 ----- -0.128 RESID 50 (T): 0.962 0.205 -0.892 -2.423 1.064 -0.037 RESID 51 (M): -10.806 -0.102 -0.909 1.143 -2.845 -0.286 RESID 52 (T): -8.385 -0.130 0.351 -0.158 0.795 -0.146 RESID 53 (Y): 2.810 -0.054 -1.107 0.523 0.561 1.438 RESID 54 (A): -3.936 -0.345 0.357 0.301 -0.008 0.041 RESID 55 (G): -0.334 ----- -0.544 -0.724 ----- -0.023 RESID 56 (E): -0.186 -0.040 -0.348 -0.536 0.536 0.198 RESID 57 (G): -2.524 ----- ----- 0.406 ----- -0.356 RESID 58 (P): ----- 0.352 1.465 -0.043 -0.383 ----- RESID 59 (I): 0.124 0.332 0.749 0.352 1.129 0.675 RESID 60 (G): -0.106 ----- 1.297 1.807 ----- 0.561 RESID 61 (F): -1.588 -0.212 -0.154 0.187 -0.168 -0.205 RESID 62 (R): 2.333 -0.280 -0.455 0.834 -1.602 -0.118 RESID 63 (A): -6.151 0.013 0.556 -0.183 1.921 -0.288 RESID 64 (T): -2.397 -0.324 -0.892 -0.334 0.359 -0.410 RESID 65 (L): -0.031 -0.695 0.171 0.921 -0.642 -0.143 RESID 66 (L): 0.682 0.124 0.250 -1.110 0.131 0.106 RESID 67 (G): -0.248 ----- -0.439 -1.463 ----- -1.572 RESID 68 (N): 3.967 -0.494 -0.751 2.884 -1.714 1.465 RESID 69 (N): -4.389 -0.039 -2.059 1.035 0.663 0.180 RESID 70 (S): -1.778 0.494 1.031 -1.086 -0.452 0.453 RESID 71 (Y): -3.209 0.029 ----- 0.261 0.888 -0.228 RESID 72 (E): -1.732 0.367 0.621 -0.960 -0.628 -0.427 RESID 73 (V): 0.574 -0.044 0.462 0.532 0.941 -0.440 RESID 74 (E): -1.363 0.055 -0.315 -0.428 1.432 0.024 RESID 75 (N): -4.113 0.360 -0.639 -0.549 2.742 0.211 RESID 76 (Q): -1.548 -0.357 -0.715 -0.123 -0.975 -1.600 RESID 77 (W): 0.536 0.048 0.160 -1.029 -0.770 0.209 RESID 78 (G): -0.383 ----- 0.454 -0.486 ----- -0.066 RESID 79 (G): 1.701 ----- -0.429 -0.650 ----- 0.610 RESID 80 (D): -1.754 -0.088 0.606 0.255 -0.078 -0.564 RESID 81 (S): -1.471 0.099 -0.712 -0.777 -0.091 0.050 RESID 82 (A): -0.609 -0.163 ----- 0.595 -0.377 -0.008 RESID 83 (P): ----- 0.046 0.108 0.270 -0.544 ----- RESID 84 (W): 3.317 -0.308 0.264 0.177 -1.448 0.340 RESID 85 (H): -1.550 -0.040 -0.197 -1.475 -1.677 0.031 RESID 86 (S): -0.478 0.208 1.088 0.777 -0.549 0.223 RESID 87 (G): 5.643 ----- 0.865 -0.595 ----- 0.464 RESID 88 (G): 1.851 ----- -0.471 -0.596 ----- 0.087 RESID 89 (N): -2.391 0.275 0.189 -0.210 -1.125 -0.249 RESID 90 (W): -0.808 -0.001 -0.070 0.321 -0.161 -0.103 RESID 91 (I): 1.928 0.551 0.204 1.014 1.886 0.562 RESID 92 (L): -5.705 0.151 -0.708 -1.438 1.891 -0.525 RESID 93 (G): -4.089 ----- -1.841 -2.055 ----- -4.424 RESID 94 (S): -7.515 0.018 -0.413 -2.655 0.090 -1.444 RESID 95 (R): 1.018 0.234 -0.061 0.200 0.147 1.576 RESID 96 (E): -2.163 0.083 -0.048 -1.392 0.156 -0.146 RESID 97 (N): 1.677 -0.097 -0.232 0.702 -0.142 0.531 RESID 98 (Q): -1.695 -0.042 -0.606 -0.385 -0.180 0.224 RESID 99 (N): 1.179 -0.163 -0.024 0.825 0.068 0.169 RESID 100 (V): 1.683 0.107 -1.306 -0.487 0.933 0.747 RESID 101 (V): -10.196 0.205 1.286 -1.815 -0.648 0.154 RESID 102 (A): 1.513 -0.130 1.115 2.412 -0.667 -0.122 RESID 103 (I): -3.207 -0.304 -0.736 2.902 1.526 -0.436 RESID 104 (N): -1.127 0.418 1.258 0.549 -1.017 -0.254 RESID 105 (V): -5.060 0.118 1.315 -2.105 1.072 0.017 RESID 106 (E): -7.038 0.097 0.175 -0.035 -0.358 -0.283 RESID 107 (S): -5.876 0.384 0.641 -0.748 1.383 0.064 RESID 108 (G): 3.085 ----- -0.154 -0.524 ----- 0.736 RESID 109 (D): 1.924 0.035 0.286 -0.573 -3.864 1.086 RESID 110 (D): -2.577 -0.469 -0.147 1.282 -2.466 0.580 RESID 111 (G): -3.289 ----- -0.712 0.015 ----- 1.160 RESID 112 (Q): 0.925 -0.084 1.361 -0.212 -1.806 -0.697 RESID 113 (T): 4.114 0.161 1.827 -0.104 -0.180 2.285 RESID 114 (L): -1.192 -0.042 0.124 -1.111 3.216 0.071 RESID 115 (N): -2.592 0.173 -0.170 0.097 1.392 0.766 RESID 116 (G): -0.759 ----- 0.102 0.105 ----- -0.128 RESID 117 (T): 6.748 -0.159 -1.472 -0.914 -0.084 -0.144 RESID 118 (M): -1.348 -0.342 -1.352 -0.038 -3.867 -0.257 RESID 119 (T): -1.267 -0.160 0.710 -0.647 0.246 -0.078 RESID 120 (Y): 2.814 -0.054 -0.565 1.165 -0.335 1.854 RESID 121 (A): -4.126 -0.277 0.647 0.109 0.039 0.264 RESID 122 (G): 0.412 ----- -0.003 -0.240 ----- 0.158 RESID 123 (E): 0.315 0.080 -0.028 -0.254 0.194 0.097 RESID 124 (G): -4.467 ----- ----- 0.151 ----- -0.503 RESID 125 (P): ----- 0.169 1.272 -0.236 -0.222 ----- RESID 126 (I): -1.419 0.218 0.466 0.389 0.990 0.707 RESID 127 (G): -1.536 ----- 0.791 1.538 ----- 0.166 RESID 128 (F): -1.837 -0.240 -0.165 0.192 -0.357 -0.380 RESID 129 (K): 3.309 0.073 -0.098 1.438 -0.661 -0.048 RESID 130 (G): 0.785 ----- -0.832 0.234 ----- 0.543 RESID 131 (T): 1.194 -0.026 -0.242 -0.364 -1.872 0.024 RESID 132 (L): 1.209 -0.446 0.500 1.436 -0.403 -0.622 DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 126 Average Difference: 0.965 +/- 3.281 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 154 Average Difference: -0.003 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 124 Average Difference: -0.002 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 130 Average Difference: 0.102 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 106 Average Difference: 0.024 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.821 ppm Count: 126 Average Difference: -0.023 +/- 0.824 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 120.157 3.045 RESID 3 (L): HA 5.157 5.157 4.895 0.262 RESID 3 (L): C 175.786 175.786 174.240 1.546 RESID 3 (L): CA 54.284 54.284 55.094 -0.810 RESID 3 (L): CB 43.330 43.330 44.860 -1.530 RESID 3 (L): H 8.711 8.711 8.010 0.701 RESID 4 (Y): N 120.906 120.906 123.514 -2.608 RESID 4 (Y): HA 5.024 5.024 5.010 0.014 RESID 4 (Y): C 175.953 175.953 174.371 1.582 RESID 4 (Y): CA 56.377 56.377 56.757 -0.380 RESID 4 (Y): CB 41.655 41.655 42.863 -1.208 RESID 4 (Y): H 9.142 9.142 9.554 -0.412 RESID 5 (N): N 120.496 120.496 120.405 0.091 RESID 5 (N): HA 5.116 5.116 4.993 0.123 RESID 5 (N): C 174.953 174.953 173.594 1.359 RESID 5 (N): CA 52.947 52.947 52.641 0.306 RESID 5 (N): CB 38.891 38.891 40.792 -1.901 RESID 5 (N): H 8.787 8.787 9.030 -0.243 RESID 6 (V): N 127.428 127.428 125.965 1.463 RESID 6 (V): HA 4.362 4.362 4.414 -0.052 RESID 6 (V): C 174.955 174.955 174.404 0.551 RESID 6 (V): CA 61.433 61.433 60.767 0.666 RESID 6 (V): CB 33.331 33.331 33.881 -0.550 RESID 6 (V): H 8.806 8.806 8.989 -0.183 RESID 7 (E): N 124.355 124.355 126.523 -2.168 RESID 7 (E): HA 4.982 4.982 4.888 0.094 RESID 7 (E): C 174.551 174.551 174.924 -0.373 RESID 7 (E): CA 53.789 53.789 54.736 -0.947 RESID 7 (E): CB 34.567 34.567 32.892 1.675 RESID 7 (E): H 8.800 8.800 8.908 -0.108 RESID 8 (N): N 116.231 116.231 121.484 -5.253 RESID 8 (N): HA 6.041 6.041 5.742 0.299 RESID 8 (N): C 172.709 172.709 173.466 -0.757 RESID 8 (N): CA 51.617 51.617 52.325 -0.708 RESID 8 (N): CB 45.585 45.585 42.491 3.094 RESID 8 (N): H 9.320 9.320 9.238 0.082 RESID 9 (Q): N 120.762 120.762 123.230 -2.468 RESID 9 (Q): HA 4.174 4.174 4.194 -0.020 RESID 9 (Q): C 173.454 173.454 173.535 -0.081 RESID 9 (Q): CA 53.960 53.960 54.098 -0.138 RESID 9 (Q): CB 30.691 30.691 31.596 -0.905 RESID 9 (Q): H 6.887 6.887 8.651 -1.764 RESID 10 (W): N 127.775 127.775 125.072 2.703 RESID 10 (W): HA 4.988 4.988 5.085 -0.097 RESID 10 (W): C 175.281 175.281 175.674 -0.393 RESID 10 (W): CA 56.293 56.293 56.556 -0.263 RESID 10 (W): CB 29.742 29.742 31.006 -1.264 RESID 10 (W): H 8.518 8.518 8.010 0.508 RESID 11 (G): N 107.838 107.838 109.829 -1.991 RESID 11 (G): C 174.733 174.733 174.532 0.201 RESID 11 (G): CA 44.836 44.836 44.743 0.093 RESID 11 (G): H 8.461 8.461 8.815 -0.354 RESID 12 (G): N 109.696 109.696 107.224 2.472 RESID 12 (G): C 174.133 174.133 174.558 -0.425 RESID 12 (G): CA 43.789 43.789 44.332 -0.543 RESID 12 (G): H 8.138 8.138 7.414 0.724 RESID 13 (S): N 111.308 111.308 115.650 -4.342 RESID 13 (S): HA 4.092 4.092 4.569 -0.477 RESID 13 (S): C 175.622 175.622 175.315 0.307 RESID 13 (S): CA 60.494 60.494 59.994 0.500 RESID 13 (S): CB 63.028 63.028 63.220 -0.192 RESID 13 (S): H 8.215 8.215 8.578 -0.363 RESID 14 (S): N 115.290 115.290 114.724 0.566 RESID 14 (S): HA 4.566 4.566 4.477 0.089 RESID 14 (S): C 173.532 173.532 173.763 -0.231 RESID 14 (S): CA 57.317 57.317 58.630 -1.313 RESID 14 (S): CB 63.230 63.230 63.438 -0.208 RESID 14 (S): H 8.213 8.213 8.111 0.102 RESID 15 (A): N 126.470 126.470 125.812 0.658 RESID 15 (A): HA 4.403 4.403 4.517 -0.114 RESID 15 (A): CA 50.464 50.464 49.679 0.785 RESID 15 (A): CB 18.229 18.229 18.384 -0.155 RESID 15 (A): H 7.308 7.308 7.328 -0.020 RESID 16 (P): HA 4.409 4.409 4.322 0.087 RESID 16 (P): C 175.627 175.627 176.090 -0.463 RESID 16 (P): CA 62.392 62.392 62.467 -0.075 RESID 16 (P): CB 32.137 32.137 32.530 -0.393 RESID 17 (W): N 120.228 120.228 120.679 -0.451 RESID 17 (W): HA 4.318 4.318 4.742 -0.424 RESID 17 (W): C 175.951 175.951 176.092 -0.141 RESID 17 (W): CA 56.915 56.915 56.778 0.137 RESID 17 (W): CB 29.409 29.409 29.885 -0.476 RESID 17 (W): H 8.380 8.380 8.226 0.154 RESID 18 (N): N 120.663 120.663 122.305 -1.642 RESID 18 (N): HA 5.086 5.086 4.946 0.140 RESID 18 (N): C 174.793 174.793 174.336 0.457 RESID 18 (N): CA 51.601 51.601 52.281 -0.680 RESID 18 (N): CB 42.648 42.648 41.294 1.354 RESID 18 (N): H 9.094 9.094 8.760 0.334 RESID 19 (E): N 122.202 122.202 124.466 -2.264 RESID 19 (E): HA 4.139 4.139 4.114 0.025 RESID 19 (E): C 176.869 176.869 176.835 0.034 RESID 19 (E): CA 58.600 58.600 57.467 1.133 RESID 19 (E): CB 29.382 29.382 29.924 -0.542 RESID 19 (E): H 9.013 9.013 8.990 0.023 RESID 20 (G): N 112.893 112.893 113.648 -0.755 RESID 20 (G): C 174.878 174.878 173.713 1.165 RESID 20 (G): CA 44.995 44.995 44.775 0.220 RESID 20 (G): H 8.926 8.926 9.093 -0.167 RESID 21 (G): N 110.354 110.354 108.118 2.236 RESID 21 (G): C 171.623 171.623 171.697 -0.074 RESID 21 (G): CA 44.398 44.398 44.878 -0.480 RESID 21 (G): H 8.258 8.258 7.689 0.569 RESID 22 (Q): N 117.541 117.541 119.544 -2.003 RESID 22 (Q): HA 5.677 5.677 5.185 0.492 RESID 22 (Q): C 175.957 175.957 174.386 1.571 RESID 22 (Q): CA 54.944 54.944 54.551 0.393 RESID 22 (Q): CB 31.085 31.085 31.983 -0.898 RESID 22 (Q): H 8.564 8.564 8.506 0.058 RESID 23 (W): N 127.208 127.208 122.049 5.159 RESID 23 (W): HA 5.199 5.199 5.087 0.112 RESID 23 (W): CA 54.531 54.531 54.191 0.340 RESID 23 (W): CB 31.683 31.683 32.895 -1.212 RESID 23 (W): H 9.347 9.347 9.159 0.188 RESID 24 (E): N 123.504 123.504 121.210 2.294 RESID 24 (E): HA 5.508 5.508 4.881 0.627 RESID 24 (E): C 174.222 174.222 174.880 -0.658 RESID 24 (E): CA 55.591 55.591 55.053 0.538 RESID 24 (E): CB 30.615 30.615 31.446 -0.831 RESID 24 (E): H 9.296 9.296 8.733 0.563 RESID 25 (I): N 123.447 123.447 125.596 -2.149 RESID 25 (I): HA 3.436 3.436 3.752 -0.316 RESID 25 (I): C 175.790 175.790 174.714 1.076 RESID 25 (I): CA 59.627 59.627 60.065 -0.438 RESID 25 (I): CB 40.952 40.952 40.420 0.532 RESID 25 (I): H 8.635 8.635 8.359 0.276 RESID 26 (G): N 111.544 111.544 113.903 -2.359 RESID 26 (G): C 172.122 172.122 174.045 -1.923 RESID 26 (G): CA 44.078 44.078 44.478 -0.400 RESID 26 (G): H 3.381 3.381 6.574 -3.193 RESID 27 (S): N 112.279 112.279 118.647 -6.368 RESID 27 (S): HA 4.876 4.876 4.551 0.325 RESID 27 (S): C 174.113 174.113 174.032 0.081 RESID 27 (S): CA 56.954 56.954 58.706 -1.752 RESID 27 (S): CB 64.554 64.554 63.762 0.792 RESID 27 (S): H 8.212 8.212 8.701 -0.489 RESID 28 (R): N 120.872 120.872 120.822 0.050 RESID 28 (R): HA 4.763 4.763 4.634 0.129 RESID 28 (R): C 176.119 176.119 175.879 0.240 RESID 28 (R): CA 55.117 55.117 55.419 -0.302 RESID 28 (R): CB 31.830 31.830 32.666 -0.837 RESID 28 (R): H 7.849 7.849 7.937 -0.088 RESID 29 (S): N 118.985 118.985 118.901 0.084 RESID 29 (S): HA 4.192 4.192 4.461 -0.269 RESID 29 (S): C 174.622 174.622 174.508 0.114 RESID 29 (S): CA 60.072 60.072 59.429 0.643 RESID 29 (S): CB 62.876 62.876 63.668 -0.792 RESID 29 (S): H 8.892 8.892 8.850 0.042 RESID 30 (D): N 117.632 117.632 120.091 -2.459 RESID 30 (D): HA 4.618 4.618 4.527 0.091 RESID 30 (D): C 175.101 175.101 176.062 -0.961 RESID 30 (D): CA 53.052 53.052 55.126 -2.074 RESID 30 (D): CB 40.523 40.523 40.948 -0.425 RESID 30 (D): H 8.441 8.441 8.122 0.319 RESID 31 (Q): N 118.273 118.273 119.069 -0.796 RESID 31 (Q): HA 4.485 4.485 4.466 0.019 RESID 31 (Q): C 173.453 173.453 174.358 -0.905 RESID 31 (Q): CA 54.868 54.868 54.760 0.108 RESID 31 (Q): CB 33.249 33.249 30.305 2.944 RESID 31 (Q): H 7.029 7.029 7.825 -0.796 RESID 32 (N): N 120.865 120.865 120.616 0.249 RESID 32 (N): HA 5.120 5.120 4.966 0.154 RESID 32 (N): C 175.198 175.198 174.692 0.506 RESID 32 (N): CA 51.869 51.869 52.126 -0.257 RESID 32 (N): CB 39.630 39.630 40.313 -0.683 RESID 32 (N): H 8.713 8.713 8.619 0.094 RESID 33 (V): N 122.111 122.111 119.386 2.725 RESID 33 (V): HA 3.705 3.705 4.226 -0.521 RESID 33 (V): C 174.950 174.950 176.030 -1.080 RESID 33 (V): CA 63.847 63.847 62.854 0.993 RESID 33 (V): CB 32.350 32.350 32.207 0.143 RESID 33 (V): H 8.542 8.542 8.667 -0.125 RESID 34 (V): N 113.282 113.282 119.505 -6.223 RESID 34 (V): HA 4.645 4.645 4.432 0.213 RESID 34 (V): C 175.574 175.574 174.799 0.775 RESID 34 (V): CA 59.974 59.974 61.476 -1.502 RESID 34 (V): CB 33.029 33.029 32.953 0.076 RESID 34 (V): H 8.744 8.744 8.903 -0.159 RESID 35 (A): N 122.102 122.102 121.478 0.624 RESID 35 (A): HA 4.803 4.803 5.309 -0.506 RESID 35 (A): C 175.947 175.947 175.007 0.940 RESID 35 (A): CA 53.250 53.250 50.912 2.338 RESID 35 (A): CB 21.628 21.628 22.534 -0.906 RESID 35 (A): H 7.677 7.677 7.786 -0.109 RESID 36 (I): N 118.005 118.005 121.270 -3.265 RESID 36 (I): HA 4.028 4.028 4.553 -0.525 RESID 36 (I): C 173.116 173.116 173.985 -0.869 RESID 36 (I): CA 62.182 62.182 61.170 1.012 RESID 36 (I): CB 42.485 42.485 42.070 0.415 RESID 36 (I): H 8.126 8.126 8.757 -0.631 RESID 37 (N): N 125.632 125.632 125.952 -0.320 RESID 37 (N): HA 5.681 5.681 6.039 -0.358 RESID 37 (N): C 174.854 174.854 173.777 1.077 RESID 37 (N): CA 52.530 52.530 52.188 0.341 RESID 37 (N): CB 38.853 38.853 41.814 -2.961 RESID 37 (N): H 8.577 8.577 9.191 -0.614 RESID 38 (V): N 114.223 114.223 119.144 -4.921 RESID 38 (V): HA 5.203 5.203 4.928 0.275 RESID 38 (V): C 174.854 174.854 173.413 1.441 RESID 38 (V): CA 57.980 57.980 60.192 -2.212 RESID 38 (V): CB 36.044 36.044 35.763 0.281 RESID 38 (V): H 8.874 8.874 8.718 0.156 RESID 39 (E): N 118.277 118.277 122.258 -3.981 RESID 39 (E): HA 5.082 5.082 5.126 -0.044 RESID 39 (E): C 174.548 174.548 175.353 -0.805 RESID 39 (E): CA 54.993 54.993 53.715 1.278 RESID 39 (E): CB 33.578 33.578 34.302 -0.724 RESID 39 (E): H 8.761 8.761 9.320 -0.559 RESID 40 (S): N 114.960 114.960 120.527 -5.567 RESID 40 (S): HA 5.265 5.265 4.744 0.521 RESID 40 (S): C 175.783 175.783 175.053 0.730 RESID 40 (S): CA 55.880 55.880 57.914 -2.034 RESID 40 (S): CB 65.911 65.911 63.607 2.304 RESID 40 (S): H 8.500 8.500 8.437 0.063 RESID 41 (G): N 117.567 117.567 111.069 6.498 RESID 41 (G): C 174.119 174.119 174.662 -0.543 RESID 41 (G): CA 44.688 44.688 45.442 -0.754 RESID 41 (G): H 9.533 9.533 8.529 1.004 RESID 42 (D): N 122.141 122.141 121.163 0.978 RESID 42 (D): HA 4.800 4.800 4.794 0.006 RESID 42 (D): C 176.121 176.121 175.908 0.213 RESID 42 (D): CA 52.146 52.146 53.316 -1.170 RESID 42 (D): CB 39.354 39.354 42.384 -3.030 RESID 42 (D): H 8.644 8.644 7.768 0.876 RESID 43 (D): N 116.025 116.025 118.872 -2.847 RESID 43 (D): HA 4.229 4.229 4.506 -0.277 RESID 43 (D): C 176.018 176.018 176.473 -0.455 RESID 43 (D): CA 55.249 55.249 53.397 1.852 RESID 43 (D): CB 38.559 38.559 38.233 0.326 RESID 43 (D): H 9.111 9.111 8.571 0.540 RESID 44 (G): N 104.263 104.263 108.594 -4.331 RESID 44 (G): C 173.922 173.922 174.757 -0.835 RESID 44 (G): CA 45.301 45.301 45.540 -0.239 RESID 44 (G): H 9.063 9.063 7.907 1.156 RESID 45 (Q): N 121.691 121.691 120.380 1.311 RESID 45 (Q): HA 4.086 4.086 4.143 -0.057 RESID 45 (Q): C 176.284 176.284 175.098 1.186 RESID 45 (Q): CA 58.118 58.118 58.297 -0.179 RESID 45 (Q): CB 27.674 27.674 29.399 -1.725 RESID 45 (Q): H 7.356 7.356 8.128 -0.772 RESID 46 (T): N 111.843 111.843 107.914 3.929 RESID 46 (T): HA 5.355 5.355 5.152 0.203 RESID 46 (T): C 174.451 174.451 173.021 1.430 RESID 46 (T): CA 59.644 59.644 59.684 -0.040 RESID 46 (T): CB 72.714 72.714 71.483 1.231 RESID 46 (T): H 10.123 10.123 7.454 2.669 RESID 47 (L): N 119.302 119.302 123.769 -4.467 RESID 47 (L): HA 4.807 4.807 4.581 0.226 RESID 47 (L): C 175.487 175.487 174.509 0.978 RESID 47 (L): CA 53.070 53.070 53.718 -0.648 RESID 47 (L): CB 48.003 48.003 44.560 3.443 RESID 47 (L): H 8.364 8.364 9.069 -0.705 RESID 48 (N): N 116.844 116.844 118.289 -1.445 RESID 48 (N): HA 5.729 5.729 5.627 0.102 RESID 48 (N): C 174.460 174.460 174.415 0.045 RESID 48 (N): CA 52.739 52.739 51.399 1.340 RESID 48 (N): CB 43.413 43.413 42.340 1.073 RESID 48 (N): H 8.748 8.748 8.893 -0.145 RESID 49 (G): N 109.417 109.417 107.363 2.054 RESID 49 (G): C 172.126 172.126 171.907 0.219 RESID 49 (G): CA 46.491 46.491 46.260 0.231 RESID 49 (G): H 8.744 8.744 8.632 0.112 RESID 50 (T): N 119.162 119.162 116.973 2.189 RESID 50 (T): HA 5.556 5.556 5.628 -0.072 RESID 50 (T): C 171.790 171.790 172.554 -0.764 RESID 50 (T): CA 59.371 59.371 60.262 -0.891 RESID 50 (T): CB 72.799 72.799 71.686 1.113 RESID 50 (T): H 8.799 8.799 8.922 -0.123 RESID 51 (M): N 115.232 115.232 126.425 -11.193 RESID 51 (M): HA 4.886 4.886 5.173 -0.287 RESID 51 (M): C 172.708 172.708 173.645 -0.937 RESID 51 (M): CA 54.722 54.722 53.782 0.940 RESID 51 (M): CB 34.557 34.557 37.300 -2.743 RESID 51 (M): H 9.062 9.062 9.086 -0.024 RESID 52 (T): N 113.697 113.697 122.127 -8.430 RESID 52 (T): HA 4.682 4.682 4.761 -0.079 RESID 52 (T): C 173.952 173.952 173.585 0.367 RESID 52 (T): CA 61.395 61.395 61.405 -0.010 RESID 52 (T): CB 71.734 71.734 70.903 0.832 RESID 52 (T): H 8.685 8.685 8.913 -0.228 RESID 53 (Y): N 129.086 129.086 126.088 2.998 RESID 53 (Y): HA 4.800 4.800 4.983 -0.183 RESID 53 (Y): C 175.214 175.214 176.493 -1.279 RESID 53 (Y): CA 58.881 58.881 58.041 0.840 RESID 53 (Y): CB 40.512 40.512 39.655 0.857 RESID 53 (Y): H 10.112 10.112 8.772 1.340 RESID 54 (A): N 119.947 119.947 123.611 -3.664 RESID 54 (A): HA 4.002 4.002 4.307 -0.305 RESID 54 (A): C 178.285 178.285 177.778 0.507 RESID 54 (A): CA 53.971 53.971 53.609 0.362 RESID 54 (A): CB 18.717 18.717 18.590 0.127 RESID 54 (A): H 8.704 8.704 8.568 0.136 RESID 55 (G): N 110.940 110.940 110.851 0.089 RESID 55 (G): C 173.903 173.903 174.441 -0.538 RESID 55 (G): CA 45.016 45.016 45.547 -0.531 RESID 55 (G): H 8.745 8.745 8.714 0.031 RESID 56 (E): N 120.073 120.073 120.293 -0.220 RESID 56 (E): HA 4.709 4.709 4.660 0.049 RESID 56 (E): C 175.906 175.906 176.180 -0.274 RESID 56 (E): CA 54.423 54.423 54.621 -0.198 RESID 56 (E): CB 32.824 32.824 32.539 0.285 RESID 56 (E): H 8.039 8.039 7.853 0.186 RESID 57 (G): N 105.298 105.298 107.915 -2.617 RESID 57 (G): CA 43.802 43.802 43.250 0.552 RESID 57 (G): H 7.937 7.937 8.231 -0.294 RESID 58 (P): HA 4.934 4.934 4.552 0.382 RESID 58 (P): C 177.785 177.785 176.340 1.445 RESID 58 (P): CA 63.132 63.132 63.375 -0.243 RESID 58 (P): CB 31.840 31.840 32.178 -0.338 RESID 59 (I): N 117.386 117.386 118.117 -0.731 RESID 59 (I): HA 4.988 4.988 4.911 0.077 RESID 59 (I): C 175.688 175.688 175.896 -0.208 RESID 59 (I): CA 59.543 59.543 58.856 0.687 RESID 59 (I): CB 42.288 42.288 41.610 0.678 RESID 59 (I): H 9.600 9.600 8.836 0.764 RESID 60 (G): N 107.164 107.164 107.909 -0.745 RESID 60 (G): C 173.787 173.787 172.494 1.293 RESID 60 (G): CA 46.235 46.235 44.658 1.577 RESID 60 (G): H 8.957 8.957 8.687 0.270 RESID 61 (F): N 124.597 124.597 126.557 -1.960 RESID 61 (F): HA 5.223 5.223 5.283 -0.060 RESID 61 (F): C 173.126 173.126 173.073 0.053 RESID 61 (F): CA 56.861 56.861 55.527 1.334 RESID 61 (F): CB 43.217 43.217 42.991 0.226 RESID 61 (F): H 8.788 8.788 9.171 -0.383 RESID 62 (R): N 129.706 129.706 127.960 1.746 RESID 62 (R): HA 5.132 5.132 4.940 0.192 RESID 62 (R): C 172.456 172.456 173.153 -0.697 RESID 62 (R): CA 54.954 54.954 53.849 1.105 RESID 62 (R): CB 32.870 32.870 34.204 -1.334 RESID 62 (R): H 8.405 8.405 8.933 -0.528 RESID 63 (A): N 122.744 122.744 129.258 -6.514 RESID 63 (A): HA 5.345 5.345 5.446 -0.101 RESID 63 (A): C 176.120 176.120 175.452 0.668 RESID 63 (A): CA 49.919 49.919 50.066 -0.147 RESID 63 (A): CB 24.773 24.773 22.721 2.053 RESID 63 (A): H 8.628 8.628 8.772 -0.144 RESID 64 (T): N 116.855 116.855 119.455 -2.600 RESID 64 (T): HA 4.848 4.848 4.986 -0.138 RESID 64 (T): C 172.957 172.957 173.448 -0.491 RESID 64 (T): CA 61.211 61.211 61.301 -0.090 RESID 64 (T): CB 71.064 71.064 71.352 -0.288 RESID 64 (T): H 8.315 8.315 8.738 -0.423 RESID 65 (L): N 129.360 129.360 128.595 0.765 RESID 65 (L): HA 3.362 3.362 3.660 -0.298 RESID 65 (L): C 176.459 176.459 175.994 0.465 RESID 65 (L): CA 55.687 55.687 55.308 0.379 RESID 65 (L): CB 41.711 41.711 41.857 -0.146 RESID 65 (L): H 8.877 8.877 8.704 0.173 RESID 66 (L): N 128.683 128.683 127.466 1.217 RESID 66 (L): HA 4.376 4.376 4.124 0.252 RESID 66 (L): C 177.621 177.621 177.961 -0.340 RESID 66 (L): CA 54.700 54.700 56.174 -1.474 RESID 66 (L): CB 42.302 42.302 42.260 0.042 RESID 66 (L): H 9.320 9.320 8.892 0.428 RESID 67 (G): N 105.361 105.361 104.166 1.195 RESID 67 (G): C 173.618 173.618 174.073 -0.455 RESID 67 (G): CA 43.367 43.367 44.733 -1.366 RESID 67 (G): H 6.639 6.639 7.974 -1.335 RESID 68 (N): N 121.848 121.848 119.376 2.472 RESID 68 (N): HA 4.331 4.331 4.938 -0.607 RESID 68 (N): C 174.316 174.316 174.933 -0.617 RESID 68 (N): CA 54.552 54.552 52.101 2.451 RESID 68 (N): CB 37.165 37.165 39.076 -1.911 RESID 68 (N): H 9.236 9.236 7.954 1.282 RESID 69 (N): N 109.509 109.509 114.250 -4.741 RESID 69 (N): HA 4.080 4.080 4.532 -0.453 RESID 69 (N): C 171.456 171.456 174.412 -2.956 RESID 69 (N): CA 55.750 55.750 54.269 1.482 RESID 69 (N): CB 37.306 37.306 37.356 -0.050 RESID 69 (N): H 8.651 8.651 8.553 0.098 RESID 70 (S): N 113.479 113.479 112.946 0.533 RESID 70 (S): HA 5.437 5.437 5.039 0.398 RESID 70 (S): C 173.750 173.750 172.885 0.865 RESID 70 (S): CA 57.139 57.139 57.773 -0.634 RESID 70 (S): CB 63.818 63.818 64.575 -0.757 RESID 70 (S): H 7.693 7.693 7.440 0.253 RESID 71 (Y): N 123.132 123.132 125.338 -2.206 RESID 71 (Y): HA 5.143 5.143 5.207 -0.064 RESID 71 (Y): CA 56.648 56.648 56.425 0.223 RESID 71 (Y): CB 42.445 42.445 42.302 0.143 RESID 71 (Y): H 9.326 9.326 9.613 -0.287 RESID 72 (E): N 122.396 122.396 122.923 -0.527 RESID 72 (E): HA 4.806 4.806 4.727 0.079 RESID 72 (E): C 175.698 175.698 175.165 0.533 RESID 72 (E): CA 55.167 55.167 55.562 -0.395 RESID 72 (E): CB 30.184 30.184 31.691 -1.507 RESID 72 (E): H 8.624 8.624 9.122 -0.498 RESID 73 (V): N 128.513 128.513 127.696 0.817 RESID 73 (V): HA 4.199 4.199 4.691 -0.492 RESID 73 (V): C 175.369 175.369 174.816 0.553 RESID 73 (V): CA 61.480 61.480 61.101 0.379 RESID 73 (V): CB 33.333 33.333 33.157 0.176 RESID 73 (V): H 8.564 8.564 9.210 -0.646 RESID 74 (E): N 124.842 124.842 126.647 -1.805 RESID 74 (E): HA 5.087 5.087 5.098 -0.011 RESID 74 (E): C 174.415 174.415 175.068 -0.653 RESID 74 (E): CA 54.337 54.337 55.068 -0.731 RESID 74 (E): CB 35.157 35.157 33.303 1.854 RESID 74 (E): H 9.011 9.011 9.285 -0.274 RESID 75 (N): N 116.136 116.136 122.631 -6.495 RESID 75 (N): HA 6.139 6.139 5.659 0.480 RESID 75 (N): C 172.703 172.703 173.899 -1.196 RESID 75 (N): CA 51.825 51.825 51.983 -0.158 RESID 75 (N): CB 45.896 45.896 42.251 3.645 RESID 75 (N): H 9.424 9.424 9.173 0.251 RESID 76 (Q): N 120.762 120.762 122.599 -1.837 RESID 76 (Q): HA 4.040 4.040 4.505 -0.465 RESID 76 (Q): C 173.113 173.113 174.007 -0.894 RESID 76 (Q): CA 54.223 54.223 54.365 -0.142 RESID 76 (Q): CB 30.348 30.348 30.984 -0.636 RESID 76 (Q): H 7.106 7.106 9.101 -1.995 RESID 77 (W): N 125.598 125.598 124.206 1.392 RESID 77 (W): HA 5.152 5.152 5.089 0.063 RESID 77 (W): C 175.502 175.502 175.767 -0.265 RESID 77 (W): CA 55.764 55.764 56.699 -0.935 RESID 77 (W): CB 29.999 29.999 30.852 -0.854 RESID 77 (W): H 8.181 8.181 8.083 0.098 RESID 78 (G): N 107.901 107.901 107.311 0.590 RESID 78 (G): C 174.611 174.611 174.787 -0.176 RESID 78 (G): CA 44.902 44.902 44.791 0.111 RESID 78 (G): H 8.778 8.778 8.563 0.215 RESID 79 (G): N 109.844 109.844 107.652 2.192 RESID 79 (G): C 173.782 173.782 173.644 0.138 RESID 79 (G): CA 43.793 43.793 44.595 -0.802 RESID 79 (G): H 8.198 8.198 7.729 0.469 RESID 80 (D): N 115.837 115.837 121.398 -5.561 RESID 80 (D): HA 4.241 4.241 4.428 -0.187 RESID 80 (D): C 177.285 177.285 176.474 0.811 RESID 80 (D): CA 56.183 56.183 55.322 0.861 RESID 80 (D): CB 40.523 40.523 41.194 -0.671 RESID 80 (D): H 8.132 8.132 8.548 -0.416 RESID 81 (S): N 112.690 112.690 113.681 -0.991 RESID 81 (S): HA 4.513 4.513 4.345 0.168 RESID 81 (S): C 173.684 173.684 174.145 -0.461 RESID 81 (S): CA 57.232 57.232 58.337 -1.105 RESID 81 (S): CB 63.170 63.170 63.506 -0.336 RESID 81 (S): H 8.179 8.179 7.972 0.207 RESID 82 (A): N 126.310 126.310 125.860 0.450 RESID 82 (A): HA 4.403 4.403 4.430 -0.027 RESID 82 (A): CA 50.466 50.466 50.391 0.075 RESID 82 (A): CB 18.198 18.198 18.624 -0.426 RESID 82 (A): H 7.274 7.274 7.113 0.161 RESID 83 (P): HA 4.373 4.373 4.234 0.139 RESID 83 (P): C 175.378 175.378 175.336 0.042 RESID 83 (P): CA 62.327 62.327 62.364 -0.037 RESID 83 (P): CB 32.164 32.164 32.438 -0.274 RESID 84 (W): N 120.106 120.106 118.153 1.953 RESID 84 (W): HA 4.271 4.271 4.425 -0.154 RESID 84 (W): C 176.358 176.358 175.984 0.374 RESID 84 (W): CA 56.946 56.946 57.047 -0.101 RESID 84 (W): CB 29.716 29.716 30.719 -1.003 RESID 84 (W): H 8.329 8.329 8.244 0.085 RESID 85 (H): N 118.543 118.543 120.189 -1.646 RESID 85 (H): HA 4.918 4.918 4.800 0.118 RESID 85 (H): C 174.950 174.950 174.747 0.203 RESID 85 (H): CA 53.469 53.469 54.463 -0.994 RESID 85 (H): CB 31.673 31.673 32.628 -0.955 RESID 85 (H): H 9.204 9.204 8.983 0.221 RESID 86 (S): N 117.803 117.803 115.416 2.387 RESID 86 (S): HA 4.412 4.412 4.265 0.147 RESID 86 (S): C 175.691 175.691 174.676 1.015 RESID 86 (S): CA 60.257 60.257 59.982 0.275 RESID 86 (S): CB 63.015 63.015 63.822 -0.807 RESID 86 (S): H 9.168 9.168 8.671 0.497 RESID 87 (G): N 115.773 115.773 110.796 4.977 RESID 87 (G): C 174.288 174.288 173.357 0.931 RESID 87 (G): CA 44.701 44.701 45.145 -0.444 RESID 87 (G): H 9.284 9.284 8.811 0.473 RESID 88 (G): N 109.162 109.162 108.098 1.064 RESID 88 (G): C 171.120 171.120 172.128 -1.008 RESID 88 (G): CA 44.594 44.594 45.013 -0.419 RESID 88 (G): H 8.054 8.054 7.939 0.115 RESID 89 (N): N 117.048 117.048 120.161 -3.113 RESID 89 (N): HA 6.038 6.038 5.684 0.354 RESID 89 (N): C 175.287 175.287 174.506 0.781 RESID 89 (N): CA 51.865 51.865 53.434 -1.569 RESID 89 (N): CB 39.605 39.605 41.308 -1.703 RESID 89 (N): H 8.516 8.516 8.407 0.109 RESID 90 (W): N 125.844 125.844 122.285 3.559 RESID 90 (W): HA 5.253 5.253 5.143 0.110 RESID 90 (W): C 175.278 175.278 174.715 0.563 RESID 90 (W): CA 54.268 54.268 54.917 -0.649 RESID 90 (W): CB 31.958 31.958 32.591 -0.633 RESID 90 (W): H 9.282 9.282 9.177 0.105 RESID 91 (I): N 123.134 123.134 120.890 2.244 RESID 91 (I): HA 5.446 5.446 4.786 0.660 RESID 91 (I): C 175.489 175.489 175.068 0.421 RESID 91 (I): CA 60.826 60.826 61.052 -0.226 RESID 91 (I): CB 39.676 39.676 39.533 0.143 RESID 91 (I): H 9.318 9.318 8.877 0.441 RESID 92 (L): N 123.452 123.452 128.845 -5.393 RESID 92 (L): HA 3.942 3.942 4.002 -0.060 RESID 92 (L): C 173.620 173.620 174.580 -0.960 RESID 92 (L): CA 52.256 52.256 53.839 -1.583 RESID 92 (L): CB 43.508 43.508 41.844 1.664 RESID 92 (L): H 8.463 8.463 8.717 -0.254 RESID 93 (G): N 103.987 103.987 107.892 -3.905 RESID 93 (G): C 172.284 172.284 174.098 -1.814 RESID 93 (G): CA 43.500 43.500 45.478 -1.978 RESID 93 (G): H 2.937 2.937 7.547 -4.610 RESID 94 (S): N 110.274 110.274 117.136 -6.862 RESID 94 (S): HA 4.711 4.711 4.554 0.157 RESID 94 (S): C 174.784 174.784 175.242 -0.458 RESID 94 (S): CA 56.555 56.555 59.188 -2.633 RESID 94 (S): CB 65.051 65.051 65.048 0.003 RESID 94 (S): H 7.919 7.919 8.717 -0.798 RESID 95 (R): N 123.020 123.020 122.552 0.468 RESID 95 (R): HA 4.672 4.672 4.477 0.195 RESID 95 (R): C 176.120 176.120 177.276 -1.156 RESID 95 (R): CA 55.374 55.374 55.366 0.008 RESID 95 (R): CB 31.848 31.848 31.198 0.650 RESID 95 (R): H 9.148 9.148 7.629 1.519 RESID 96 (E): N 120.357 120.357 123.525 -3.168 RESID 96 (E): HA 4.282 4.282 4.087 0.195 RESID 96 (E): C 176.278 176.278 176.416 -0.138 RESID 96 (E): CA 56.530 56.530 58.898 -2.368 RESID 96 (E): CB 30.153 30.153 29.934 0.219 RESID 96 (E): H 8.610 8.610 8.869 -0.259 RESID 97 (N): N 117.678 117.678 116.108 1.570 RESID 97 (N): HA 4.612 4.612 4.920 -0.308 RESID 97 (N): C 173.949 173.949 174.410 -0.461 RESID 97 (N): CA 53.015 53.015 52.682 0.333 RESID 97 (N): CB 38.166 38.166 38.532 -0.366 RESID 97 (N): H 8.533 8.533 8.185 0.348 RESID 98 (Q): N 118.592 118.592 119.315 -0.723 RESID 98 (Q): HA 4.360 4.360 4.495 -0.135 RESID 98 (Q): C 173.116 173.116 173.800 -0.684 RESID 98 (Q): CA 55.628 55.628 55.258 0.370 RESID 98 (Q): CB 30.869 30.869 31.351 -0.482 RESID 98 (Q): H 7.663 7.663 7.418 0.245 RESID 99 (N): N 122.855 122.855 121.101 1.754 RESID 99 (N): HA 5.135 5.135 5.021 0.114 RESID 99 (N): C 175.287 175.287 174.650 0.637 RESID 99 (N): CA 52.990 52.990 52.781 0.209 RESID 99 (N): CB 40.491 40.491 40.729 -0.238 RESID 99 (N): H 8.759 8.759 8.705 0.054 RESID 100 (V): N 121.385 121.385 119.284 2.101 RESID 100 (V): HA 3.748 3.748 3.961 -0.213 RESID 100 (V): C 174.956 174.956 176.808 -1.852 RESID 100 (V): CA 63.843 63.843 63.016 0.827 RESID 100 (V): CB 32.443 32.443 30.989 1.454 RESID 100 (V): H 8.717 8.717 8.201 0.516 RESID 101 (V): N 112.736 112.736 120.319 -7.583 RESID 101 (V): HA 4.645 4.645 4.416 0.229 RESID 101 (V): C 175.577 175.577 174.697 0.880 RESID 101 (V): CA 59.963 59.963 61.733 -1.770 RESID 101 (V): CB 33.041 33.041 33.326 -0.285 RESID 101 (V): H 8.802 8.802 8.915 -0.113 RESID 102 (A): N 122.104 122.104 121.408 0.696 RESID 102 (A): HA 4.807 4.807 5.168 -0.361 RESID 102 (A): C 176.046 176.046 174.927 1.119 RESID 102 (A): CA 53.254 53.254 50.778 2.476 RESID 102 (A): CB 21.625 21.625 22.304 -0.679 RESID 102 (A): H 7.677 7.677 7.769 -0.092 RESID 103 (I): N 118.218 118.218 121.589 -3.371 RESID 103 (I): HA 4.027 4.027 4.367 -0.340 RESID 103 (I): C 173.118 173.118 173.860 -0.742 RESID 103 (I): CA 62.227 62.227 60.546 1.681 RESID 103 (I): CB 42.471 42.471 41.808 0.663 RESID 103 (I): H 8.102 8.102 8.361 -0.259 RESID 104 (N): N 125.938 125.938 126.545 -0.607 RESID 104 (N): HA 5.686 5.686 5.482 0.204 RESID 104 (N): C 174.870 174.870 173.535 1.335 RESID 104 (N): CA 52.553 52.553 52.024 0.529 RESID 104 (N): CB 38.852 38.852 40.120 -1.268 RESID 104 (N): H 8.668 8.668 8.928 -0.260 RESID 105 (V): N 114.631 114.631 119.643 -5.012 RESID 105 (V): HA 5.205 5.205 5.091 0.114 RESID 105 (V): C 174.788 174.788 173.536 1.252 RESID 105 (V): CA 57.979 57.979 60.012 -2.033 RESID 105 (V): CB 36.040 36.040 35.035 1.006 RESID 105 (V): H 8.933 8.933 8.822 0.111 RESID 106 (E): N 118.347 118.347 125.277 -6.930 RESID 106 (E): HA 5.080 5.080 5.167 -0.087 RESID 106 (E): C 174.777 174.777 174.603 0.174 RESID 106 (E): CA 54.967 54.967 55.233 -0.267 RESID 106 (E): CB 33.643 33.643 33.800 -0.157 RESID 106 (E): H 8.814 8.814 8.755 0.059 RESID 107 (S): N 115.335 115.335 120.546 -5.211 RESID 107 (S): HA 5.266 5.266 4.855 0.411 RESID 107 (S): C 175.787 175.787 174.039 1.748 RESID 107 (S): CA 55.888 55.888 57.203 -1.315 RESID 107 (S): CB 65.921 65.921 65.114 0.807 RESID 107 (S): H 8.576 8.576 8.621 -0.045 RESID 108 (G): N 117.567 117.567 110.950 6.617 RESID 108 (G): C 173.959 173.959 175.024 -1.065 RESID 108 (G): CA 44.677 44.677 45.255 -0.579 RESID 108 (G): H 9.532 9.532 8.723 0.809 RESID 109 (D): N 122.108 122.108 121.825 0.283 RESID 109 (D): HA 4.801 4.801 4.752 0.049 RESID 109 (D): C 176.203 176.203 175.845 0.358 RESID 109 (D): CA 52.134 52.134 54.323 -2.189 RESID 109 (D): CB 39.342 39.342 41.237 -1.895 RESID 109 (D): H 8.605 8.605 7.719 0.886 RESID 110 (D): N 116.197 116.197 117.063 -0.866 RESID 110 (D): HA 4.222 4.222 4.364 -0.142 RESID 110 (D): C 175.951 175.951 176.177 -0.226 RESID 110 (D): CA 55.198 55.198 55.130 0.068 RESID 110 (D): CB 38.630 38.630 39.436 -0.806 RESID 110 (D): H 9.087 9.087 8.532 0.555 RESID 111 (G): N 103.841 103.841 103.472 0.369 RESID 111 (G): C 173.924 173.924 175.290 -1.366 RESID 111 (G): CA 45.163 45.163 45.100 0.063 RESID 111 (G): H 8.930 8.930 8.030 0.900 RESID 112 (Q): N 121.626 121.626 121.345 0.281 RESID 112 (Q): HA 4.070 4.070 4.148 -0.078 RESID 112 (Q): C 176.431 176.431 174.846 1.585 RESID 112 (Q): CA 58.273 58.273 59.027 -0.754 RESID 112 (Q): CB 27.693 27.693 29.497 -1.804 RESID 112 (Q): H 7.351 7.351 7.804 -0.453 RESID 113 (T): N 112.322 112.322 108.940 3.382 RESID 113 (T): HA 5.331 5.331 5.186 0.145 RESID 113 (T): C 174.452 174.452 172.797 1.655 RESID 113 (T): CA 59.739 59.739 59.951 -0.212 RESID 113 (T): CB 71.773 71.773 71.495 0.278 RESID 113 (T): H 10.053 10.053 7.700 2.353 RESID 114 (L): N 122.083 122.083 124.945 -2.862 RESID 114 (L): HA 4.581 4.581 4.668 -0.087 RESID 114 (L): C 175.113 175.113 174.950 0.163 RESID 114 (L): CA 52.905 52.905 53.675 -0.770 RESID 114 (L): CB 47.033 47.033 43.126 3.907 RESID 114 (L): H 8.978 8.978 9.027 -0.049 RESID 115 (N): N 118.846 118.846 122.203 -3.357 RESID 115 (N): HA 5.770 5.770 5.840 -0.070 RESID 115 (N): C 174.788 174.788 175.263 -0.475 RESID 115 (N): CA 52.342 52.342 51.823 0.519 RESID 115 (N): CB 43.414 43.414 42.680 0.734 RESID 115 (N): H 8.837 8.837 8.028 0.809 RESID 116 (G): N 109.661 109.661 109.291 0.370 RESID 116 (G): C 172.452 172.452 172.464 -0.012 RESID 116 (G): CA 46.471 46.471 46.171 0.300 RESID 116 (G): H 8.625 8.625 8.785 -0.160 RESID 117 (T): N 120.009 120.009 114.518 5.491 RESID 117 (T): HA 5.556 5.556 5.503 0.053 RESID 117 (T): C 171.619 171.619 173.394 -1.775 RESID 117 (T): CA 59.373 59.373 60.260 -0.887 RESID 117 (T): CB 72.777 72.777 72.472 0.304 RESID 117 (T): H 8.911 8.911 9.024 -0.113 RESID 118 (M): N 115.550 115.550 118.606 -3.056 RESID 118 (M): HA 4.889 4.889 5.336 -0.447 RESID 118 (M): C 172.707 172.707 174.027 -1.320 RESID 118 (M): CA 54.714 54.714 54.353 0.361 RESID 118 (M): CB 33.663 33.663 37.368 -3.705 RESID 118 (M): H 9.159 9.159 9.446 -0.287 RESID 119 (T): N 113.716 113.716 117.479 -3.763 RESID 119 (T): HA 4.682 4.682 5.287 -0.605 RESID 119 (T): C 173.952 173.952 173.719 0.233 RESID 119 (T): CA 61.395 61.395 61.609 -0.214 RESID 119 (T): CB 71.746 71.746 71.365 0.381 RESID 119 (T): H 8.685 8.685 8.848 -0.163 RESID 120 (Y): N 129.153 129.153 125.670 3.483 RESID 120 (Y): HA 4.800 4.800 4.948 -0.148 RESID 120 (Y): C 175.214 175.214 177.582 -2.368 RESID 120 (Y): CA 58.877 58.877 58.129 0.748 RESID 120 (Y): CB 40.502 40.502 39.870 0.632 RESID 120 (Y): H 10.107 10.107 8.220 1.887 RESID 121 (A): N 119.947 119.947 125.443 -5.496 RESID 121 (A): HA 4.004 4.004 4.132 -0.128 RESID 121 (A): C 178.456 178.456 177.299 1.157 RESID 121 (A): CA 53.956 53.956 54.476 -0.520 RESID 121 (A): CB 18.710 18.710 18.841 -0.131 RESID 121 (A): H 8.704 8.704 8.649 0.055 RESID 122 (G): N 111.186 111.186 104.038 7.148 RESID 122 (G): C 173.949 173.949 173.936 0.013 RESID 122 (G): CA 45.002 45.002 45.056 -0.054 RESID 122 (G): H 8.792 8.792 8.384 0.408 RESID 123 (E): N 120.099 120.099 121.385 -1.286 RESID 123 (E): HA 4.705 4.705 4.551 0.154 RESID 123 (E): C 175.912 175.912 176.706 -0.794 RESID 123 (E): CA 54.414 54.414 55.975 -1.561 RESID 123 (E): CB 32.784 32.784 31.342 1.442 RESID 123 (E): H 8.072 8.072 7.784 0.288 RESID 124 (G): N 105.303 105.303 108.244 -2.941 RESID 124 (G): CA 43.802 43.802 44.297 -0.496 RESID 124 (G): H 7.939 7.939 7.612 0.327 RESID 125 (P): HA 4.935 4.935 4.935 -0.000 RESID 125 (P): C 177.788 177.788 176.439 1.349 RESID 125 (P): CA 63.131 63.131 63.222 -0.091 RESID 125 (P): CB 31.859 31.859 31.387 0.472 RESID 126 (I): N 117.387 117.387 119.911 -2.524 RESID 126 (I): HA 4.899 4.899 4.709 0.190 RESID 126 (I): C 175.625 175.625 175.001 0.624 RESID 126 (I): CA 59.453 59.453 59.076 0.377 RESID 126 (I): CB 42.548 42.548 41.568 0.980 RESID 126 (I): H 9.599 9.599 8.943 0.656 RESID 127 (G): N 106.753 106.753 108.003 -1.250 RESID 127 (G): C 173.627 173.627 172.602 1.025 RESID 127 (G): CA 46.283 46.283 44.632 1.651 RESID 127 (G): H 8.840 8.840 8.762 0.078 RESID 128 (F): N 124.826 124.826 126.431 -1.605 RESID 128 (F): HA 4.944 4.944 4.908 0.036 RESID 128 (F): C 173.087 173.087 173.425 -0.338 RESID 128 (F): CA 57.009 57.009 57.021 -0.012 RESID 128 (F): CB 43.160 43.160 42.873 0.287 RESID 128 (F): H 8.924 8.924 9.180 -0.256 RESID 129 (K): N 131.518 131.518 128.781 2.737 RESID 129 (K): HA 4.883 4.883 4.794 0.089 RESID 129 (K): C 173.863 173.863 174.022 -0.159 RESID 129 (K): CA 55.735 55.735 54.677 1.058 RESID 129 (K): CB 34.721 34.721 35.302 -0.581 RESID 129 (K): H 8.201 8.201 8.122 0.079 RESID 130 (G): N 114.030 114.030 113.718 0.312 RESID 130 (G): C 171.951 171.951 172.660 -0.709 RESID 130 (G): CA 43.787 43.787 43.730 0.057 RESID 130 (G): H 9.325 9.325 8.875 0.450 RESID 131 (T): N 120.583 120.583 121.257 -0.674 RESID 131 (T): HA 4.939 4.939 4.975 -0.036 RESID 131 (T): C 173.118 173.118 174.148 -1.030 RESID 131 (T): CA 61.266 61.266 61.254 0.012 RESID 131 (T): CB 70.392 70.392 72.515 -2.123 RESID 131 (T): H 8.916 8.916 9.012 -0.096 RESID 132 (L): N 130.774 130.774 127.568 3.206 RESID 132 (L): HA 3.500 3.500 3.818 -0.318 RESID 132 (L): C 176.574 176.574 177.756 -1.182 RESID 132 (L): CA 56.187 56.187 55.787 0.400 RESID 132 (L): CB 42.447 42.447 41.738 0.709 RESID 132 (L): H 8.527 8.527 8.360 0.168 N HA C CA CB H RESID 4 (Y): -2.608 0.014 1.582 -0.380 -1.208 -0.412 RESID 5 (N): 0.091 0.123 1.359 0.306 -1.901 -0.243 RESID 6 (V): 1.463 -0.052 0.551 0.666 -0.550 -0.183 RESID 7 (E): -2.168 0.094 -0.373 -0.947 1.675 -0.108 RESID 8 (N): -5.253 0.299 -0.757 -0.708 3.094 0.082 RESID 9 (Q): -2.468 -0.020 -0.081 -0.138 -0.905 -1.764 RESID 10 (W): 2.703 -0.097 -0.393 -0.263 -1.264 0.508 RESID 11 (G): -1.991 ----- 0.201 0.093 ----- -0.354 RESID 12 (G): 2.472 ----- -0.425 -0.543 ----- 0.724 RESID 13 (S): -4.342 -0.477 0.307 0.500 -0.192 -0.363 RESID 14 (S): 0.566 0.089 -0.231 -1.313 -0.208 0.102 RESID 15 (A): 0.658 -0.114 ----- 0.785 -0.155 -0.020 RESID 16 (P): ----- 0.087 -0.463 -0.075 -0.393 ----- RESID 17 (W): -0.451 -0.424 -0.141 0.137 -0.476 0.154 RESID 18 (N): -1.642 0.140 0.457 -0.680 1.354 0.334 RESID 19 (E): -2.264 0.025 0.034 1.133 -0.542 0.023 RESID 20 (G): -0.755 ----- 1.165 0.220 ----- -0.167 RESID 21 (G): 2.236 ----- -0.074 -0.480 ----- 0.569 RESID 22 (Q): -2.003 0.492 1.571 0.393 -0.898 0.058 RESID 23 (W): 5.159 0.112 ----- 0.340 -1.212 0.188 RESID 24 (E): 2.294 0.627 -0.658 0.538 -0.831 0.563 RESID 25 (I): -2.149 -0.316 1.076 -0.438 0.532 0.276 RESID 26 (G): -2.359 ----- -1.923 -0.400 ----- -3.193 RESID 27 (S): -6.368 0.325 0.081 -1.752 0.792 -0.489 RESID 28 (R): 0.050 0.129 0.240 -0.302 -0.837 -0.088 RESID 29 (S): 0.084 -0.269 0.114 0.643 -0.792 0.042 RESID 30 (D): -2.459 0.091 -0.961 -2.074 -0.425 0.319 RESID 31 (Q): -0.796 0.019 -0.905 0.108 2.944 -0.796 RESID 32 (N): 0.249 0.154 0.506 -0.257 -0.683 0.094 RESID 33 (V): 2.725 -0.521 -1.080 0.993 0.143 -0.125 RESID 34 (V): -6.223 0.213 0.775 -1.502 0.076 -0.159 RESID 35 (A): 0.624 -0.506 0.940 2.338 -0.906 -0.109 RESID 36 (I): -3.265 -0.525 -0.869 1.012 0.415 -0.631 RESID 37 (N): -0.320 -0.358 1.077 0.341 -2.961 -0.614 RESID 38 (V): -4.921 0.275 1.441 -2.212 0.281 0.156 RESID 39 (E): -3.981 -0.044 -0.805 1.278 -0.724 -0.559 RESID 40 (S): -5.567 0.521 0.730 -2.034 2.304 0.063 RESID 41 (G): 6.498 ----- -0.543 -0.754 ----- 1.004 RESID 42 (D): 0.978 0.006 0.213 -1.170 -3.030 0.876 RESID 43 (D): -2.847 -0.277 -0.455 1.852 0.326 0.540 RESID 44 (G): -4.331 ----- -0.835 -0.239 ----- 1.156 RESID 45 (Q): 1.311 -0.057 1.186 -0.179 -1.725 -0.772 RESID 46 (T): 3.929 0.203 1.430 -0.040 1.231 2.669 RESID 47 (L): -4.467 0.226 0.978 -0.648 3.443 -0.705 RESID 48 (N): -1.445 0.102 0.045 1.340 1.073 -0.145 RESID 49 (G): 2.054 ----- 0.219 0.231 ----- 0.112 RESID 50 (T): 2.189 -0.072 -0.764 -0.891 1.113 -0.123 RESID 51 (M): -11.193 -0.287 -0.937 0.940 -2.743 -0.024 RESID 52 (T): -8.430 -0.079 0.367 -0.010 0.832 -0.228 RESID 53 (Y): 2.998 -0.183 -1.279 0.840 0.857 1.340 RESID 54 (A): -3.664 -0.305 0.507 0.362 0.127 0.136 RESID 55 (G): 0.089 ----- -0.538 -0.531 ----- 0.031 RESID 56 (E): -0.220 0.049 -0.274 -0.198 0.285 0.186 RESID 57 (G): -2.617 ----- ----- 0.552 ----- -0.294 RESID 58 (P): ----- 0.382 1.445 -0.243 -0.338 ----- RESID 59 (I): -0.731 0.077 -0.208 0.687 0.678 0.764 RESID 60 (G): -0.745 ----- 1.293 1.577 ----- 0.270 RESID 61 (F): -1.960 -0.060 0.053 1.334 0.226 -0.383 RESID 62 (R): 1.746 0.192 -0.697 1.105 -1.334 -0.528 RESID 63 (A): -6.514 -0.101 0.668 -0.147 2.053 -0.144 RESID 64 (T): -2.600 -0.138 -0.491 -0.090 -0.288 -0.423 RESID 65 (L): 0.765 -0.298 0.465 0.379 -0.146 0.173 RESID 66 (L): 1.217 0.252 -0.340 -1.474 0.042 0.428 RESID 67 (G): 1.195 ----- -0.455 -1.366 ----- -1.335 RESID 68 (N): 2.472 -0.607 -0.617 2.451 -1.911 1.282 RESID 69 (N): -4.741 -0.453 -2.956 1.482 -0.050 0.098 RESID 70 (S): 0.533 0.398 0.865 -0.634 -0.757 0.253 RESID 71 (Y): -2.206 -0.064 ----- 0.223 0.143 -0.287 RESID 72 (E): -0.527 0.079 0.533 -0.395 -1.507 -0.498 RESID 73 (V): 0.817 -0.492 0.553 0.379 0.176 -0.646 RESID 74 (E): -1.805 -0.011 -0.653 -0.731 1.854 -0.274 RESID 75 (N): -6.495 0.480 -1.196 -0.158 3.645 0.251 RESID 76 (Q): -1.837 -0.465 -0.894 -0.142 -0.636 -1.995 RESID 77 (W): 1.392 0.063 -0.265 -0.935 -0.854 0.098 RESID 78 (G): 0.590 ----- -0.176 0.111 ----- 0.215 RESID 79 (G): 2.192 ----- 0.138 -0.802 ----- 0.469 RESID 80 (D): -5.561 -0.187 0.811 0.861 -0.671 -0.416 RESID 81 (S): -0.991 0.168 -0.461 -1.105 -0.336 0.207 RESID 82 (A): 0.450 -0.027 ----- 0.075 -0.426 0.161 RESID 83 (P): ----- 0.139 0.042 -0.037 -0.274 ----- RESID 84 (W): 1.953 -0.154 0.374 -0.101 -1.003 0.085 RESID 85 (H): -1.646 0.118 0.203 -0.994 -0.955 0.221 RESID 86 (S): 2.387 0.147 1.015 0.275 -0.807 0.497 RESID 87 (G): 4.977 ----- 0.931 -0.444 ----- 0.473 RESID 88 (G): 1.064 ----- -1.008 -0.419 ----- 0.115 RESID 89 (N): -3.113 0.354 0.781 -1.569 -1.703 0.109 RESID 90 (W): 3.559 0.110 0.563 -0.649 -0.633 0.105 RESID 91 (I): 2.244 0.660 0.421 -0.226 0.143 0.441 RESID 92 (L): -5.393 -0.060 -0.960 -1.583 1.664 -0.254 RESID 93 (G): -3.905 ----- -1.814 -1.978 ----- -4.610 RESID 94 (S): -6.862 0.157 -0.458 -2.633 0.003 -0.798 RESID 95 (R): 0.468 0.195 -1.156 0.008 0.650 1.519 RESID 96 (E): -3.168 0.195 -0.138 -2.368 0.219 -0.259 RESID 97 (N): 1.570 -0.308 -0.461 0.333 -0.366 0.348 RESID 98 (Q): -0.723 -0.135 -0.684 0.370 -0.482 0.245 RESID 99 (N): 1.754 0.114 0.637 0.209 -0.238 0.054 RESID 100 (V): 2.101 -0.213 -1.852 0.827 1.454 0.516 RESID 101 (V): -7.583 0.229 0.880 -1.770 -0.285 -0.113 RESID 102 (A): 0.696 -0.361 1.119 2.476 -0.679 -0.092 RESID 103 (I): -3.371 -0.340 -0.742 1.681 0.663 -0.259 RESID 104 (N): -0.607 0.204 1.335 0.529 -1.268 -0.260 RESID 105 (V): -5.012 0.114 1.252 -2.033 1.006 0.111 RESID 106 (E): -6.930 -0.087 0.174 -0.267 -0.157 0.059 RESID 107 (S): -5.211 0.411 1.748 -1.315 0.807 -0.045 RESID 108 (G): 6.617 ----- -1.065 -0.579 ----- 0.809 RESID 109 (D): 0.283 0.049 0.358 -2.189 -1.895 0.886 RESID 110 (D): -0.866 -0.142 -0.226 0.068 -0.806 0.555 RESID 111 (G): 0.369 ----- -1.366 0.063 ----- 0.900 RESID 112 (Q): 0.281 -0.078 1.585 -0.754 -1.804 -0.453 RESID 113 (T): 3.382 0.145 1.655 -0.212 0.278 2.353 RESID 114 (L): -2.862 -0.087 0.163 -0.770 3.907 -0.049 RESID 115 (N): -3.357 -0.070 -0.475 0.519 0.734 0.809 RESID 116 (G): 0.370 ----- -0.012 0.300 ----- -0.160 RESID 117 (T): 5.491 0.053 -1.775 -0.887 0.304 -0.113 RESID 118 (M): -3.056 -0.447 -1.320 0.361 -3.705 -0.287 RESID 119 (T): -3.763 -0.605 0.233 -0.214 0.381 -0.163 RESID 120 (Y): 3.483 -0.148 -2.368 0.748 0.632 1.887 RESID 121 (A): -5.496 -0.128 1.157 -0.520 -0.131 0.055 RESID 122 (G): 7.148 ----- 0.013 -0.054 ----- 0.408 RESID 123 (E): -1.286 0.154 -0.794 -1.561 1.442 0.288 RESID 124 (G): -2.941 ----- ----- -0.496 ----- 0.327 RESID 125 (P): ----- -0.000 1.349 -0.091 0.472 ----- RESID 126 (I): -2.524 0.190 0.624 0.377 0.980 0.656 RESID 127 (G): -1.250 ----- 1.025 1.651 ----- 0.078 RESID 128 (F): -1.605 0.036 -0.338 -0.012 0.287 -0.256 RESID 129 (K): 2.737 0.089 -0.159 1.058 -0.581 0.079 RESID 130 (G): 0.312 ----- -0.709 0.057 ----- 0.450 RESID 131 (T): -0.674 -0.036 -1.030 0.012 -2.123 -0.096 RESID 132 (L): 3.206 -0.318 -1.182 0.400 0.709 0.168 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 126 Average Difference: 0.867 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 154 Average Difference: -0.015 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 124 Average Difference: 0.001 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 130 Average Difference: 0.123 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 106 Average Difference: 0.074 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.805 ppm Count: 126 Average Difference: -0.043 +/- 0.807 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 123.186 0.016 RESID 3 (L): HA 5.157 5.157 5.145 0.012 RESID 3 (L): C 175.786 175.786 175.084 0.702 RESID 3 (L): CA 54.284 54.284 53.679 0.605 RESID 3 (L): CB 43.330 43.330 43.588 -0.258 RESID 3 (L): H 8.711 8.711 8.746 -0.035 RESID 4 (Y): N 120.906 120.906 126.173 -5.267 RESID 4 (Y): HA 5.024 5.024 5.153 -0.129 RESID 4 (Y): C 175.953 175.953 175.124 0.829 RESID 4 (Y): CA 56.377 56.377 56.383 -0.007 RESID 4 (Y): CB 41.655 41.655 41.856 -0.201 RESID 4 (Y): H 9.142 9.142 9.540 -0.398 RESID 5 (N): N 120.496 120.496 121.375 -0.879 RESID 5 (N): HA 5.116 5.116 4.858 0.258 RESID 5 (N): C 174.953 174.953 173.867 1.086 RESID 5 (N): CA 52.947 52.947 53.572 -0.625 RESID 5 (N): CB 38.891 38.891 40.034 -1.143 RESID 5 (N): H 8.787 8.787 8.974 -0.187 RESID 6 (V): N 127.428 127.428 124.575 2.853 RESID 6 (V): HA 4.362 4.362 4.382 -0.020 RESID 6 (V): C 174.955 174.955 174.350 0.605 RESID 6 (V): CA 61.433 61.433 60.966 0.467 RESID 6 (V): CB 33.331 33.331 33.529 -0.198 RESID 6 (V): H 8.806 8.806 8.409 0.397 RESID 7 (E): N 124.355 124.355 126.447 -2.092 RESID 7 (E): HA 4.982 4.982 4.942 0.040 RESID 7 (E): C 174.551 174.551 174.742 -0.191 RESID 7 (E): CA 53.789 53.789 54.620 -0.831 RESID 7 (E): CB 34.567 34.567 33.324 1.243 RESID 7 (E): H 8.800 8.800 8.803 -0.003 RESID 8 (N): N 116.231 116.231 121.454 -5.223 RESID 8 (N): HA 6.041 6.041 5.810 0.231 RESID 8 (N): C 172.709 172.709 173.713 -1.004 RESID 8 (N): CA 51.617 51.617 52.469 -0.853 RESID 8 (N): CB 45.585 45.585 43.073 2.512 RESID 8 (N): H 9.320 9.320 9.223 0.097 RESID 9 (Q): N 120.762 120.762 123.060 -2.298 RESID 9 (Q): HA 4.174 4.174 4.444 -0.270 RESID 9 (Q): C 173.454 173.454 173.777 -0.323 RESID 9 (Q): CA 53.960 53.960 54.114 -0.154 RESID 9 (Q): CB 30.691 30.691 31.703 -1.012 RESID 9 (Q): H 6.887 6.887 8.561 -1.674 RESID 10 (W): N 127.775 127.775 124.039 3.736 RESID 10 (W): HA 4.988 4.988 5.104 -0.116 RESID 10 (W): C 175.281 175.281 175.782 -0.501 RESID 10 (W): CA 56.293 56.293 56.460 -0.167 RESID 10 (W): CB 29.742 29.742 31.398 -1.657 RESID 10 (W): H 8.518 8.518 7.823 0.695 RESID 11 (G): N 107.838 107.838 110.469 -2.631 RESID 11 (G): C 174.733 174.733 174.139 0.594 RESID 11 (G): CA 44.836 44.836 44.808 0.028 RESID 11 (G): H 8.461 8.461 8.877 -0.416 RESID 12 (G): N 109.696 109.696 107.512 2.184 RESID 12 (G): C 174.133 174.133 175.153 -1.020 RESID 12 (G): CA 43.789 43.789 44.340 -0.550 RESID 12 (G): H 8.138 8.138 7.505 0.633 RESID 13 (S): N 111.308 111.308 115.346 -4.038 RESID 13 (S): HA 4.092 4.092 4.057 0.035 RESID 13 (S): C 175.622 175.622 175.658 -0.036 RESID 13 (S): CA 60.494 60.494 60.794 -0.300 RESID 13 (S): CB 63.028 63.028 63.164 -0.136 RESID 13 (S): H 8.215 8.215 8.659 -0.444 RESID 14 (S): N 115.290 115.290 115.605 -0.315 RESID 14 (S): HA 4.566 4.566 4.307 0.259 RESID 14 (S): C 173.532 173.532 174.099 -0.567 RESID 14 (S): CA 57.317 57.317 59.332 -2.015 RESID 14 (S): CB 63.230 63.230 63.492 -0.262 RESID 14 (S): H 8.213 8.213 8.283 -0.070 RESID 15 (A): N 126.470 126.470 124.896 1.574 RESID 15 (A): HA 4.403 4.403 4.568 -0.165 RESID 15 (A): CA 50.464 50.464 49.205 1.259 RESID 15 (A): CB 18.229 18.229 18.665 -0.436 RESID 15 (A): H 7.308 7.308 7.399 -0.091 RESID 16 (P): HA 4.409 4.409 4.296 0.113 RESID 16 (P): C 175.627 175.627 175.320 0.307 RESID 16 (P): CA 62.392 62.392 61.937 0.455 RESID 16 (P): CB 32.137 32.137 32.861 -0.724 RESID 17 (W): N 120.228 120.228 117.309 2.919 RESID 17 (W): HA 4.318 4.318 4.424 -0.106 RESID 17 (W): C 175.951 175.951 176.035 -0.084 RESID 17 (W): CA 56.915 56.915 56.983 -0.067 RESID 17 (W): CB 29.409 29.409 30.486 -1.077 RESID 17 (W): H 8.380 8.380 8.076 0.304 RESID 18 (N): N 120.663 120.663 123.004 -2.341 RESID 18 (N): HA 5.086 5.086 4.975 0.111 RESID 18 (N): C 174.793 174.793 174.122 0.671 RESID 18 (N): CA 51.601 51.601 52.577 -0.976 RESID 18 (N): CB 42.648 42.648 40.822 1.826 RESID 18 (N): H 9.094 9.094 8.894 0.200 RESID 19 (E): N 122.202 122.202 125.955 -3.753 RESID 19 (E): HA 4.139 4.139 4.429 -0.290 RESID 19 (E): C 176.869 176.869 176.856 0.013 RESID 19 (E): CA 58.600 58.600 57.080 1.520 RESID 19 (E): CB 29.382 29.382 29.910 -0.528 RESID 19 (E): H 9.013 9.013 9.051 -0.038 RESID 20 (G): N 112.893 112.893 115.310 -2.417 RESID 20 (G): C 174.878 174.878 172.949 1.929 RESID 20 (G): CA 44.995 44.995 44.748 0.246 RESID 20 (G): H 8.926 8.926 8.382 0.544 RESID 21 (G): N 110.354 110.354 107.139 3.215 RESID 21 (G): C 171.623 171.623 171.869 -0.246 RESID 21 (G): CA 44.398 44.398 45.226 -0.828 RESID 21 (G): H 8.258 8.258 7.604 0.654 RESID 22 (Q): N 117.541 117.541 117.372 0.169 RESID 22 (Q): HA 5.677 5.677 4.856 0.821 RESID 22 (Q): C 175.957 175.957 173.850 2.107 RESID 22 (Q): CA 54.944 54.944 54.861 0.083 RESID 22 (Q): CB 31.085 31.085 32.663 -1.578 RESID 22 (Q): H 8.564 8.564 8.443 0.121 RESID 23 (W): N 127.208 127.208 119.815 7.393 RESID 23 (W): HA 5.199 5.199 5.104 0.095 RESID 23 (W): CA 54.531 54.531 54.791 -0.260 RESID 23 (W): CB 31.683 31.683 33.152 -1.469 RESID 23 (W): H 9.347 9.347 9.187 0.160 RESID 24 (E): N 123.504 123.504 121.087 2.417 RESID 24 (E): HA 5.508 5.508 5.418 0.090 RESID 24 (E): C 174.222 174.222 175.374 -1.152 RESID 24 (E): CA 55.591 55.591 55.183 0.408 RESID 24 (E): CB 30.615 30.615 32.634 -2.019 RESID 24 (E): H 9.296 9.296 8.628 0.668 RESID 25 (I): N 123.447 123.447 126.686 -3.239 RESID 25 (I): HA 3.436 3.436 3.531 -0.095 RESID 25 (I): C 175.790 175.790 174.661 1.129 RESID 25 (I): CA 59.627 59.627 59.852 -0.225 RESID 25 (I): CB 40.952 40.952 40.061 0.891 RESID 25 (I): H 8.635 8.635 8.312 0.323 RESID 26 (G): N 111.544 111.544 114.384 -2.840 RESID 26 (G): C 172.122 172.122 175.042 -2.920 RESID 26 (G): CA 44.078 44.078 44.686 -0.608 RESID 26 (G): H 3.381 3.381 6.978 -3.597 RESID 27 (S): N 112.279 112.279 115.501 -3.222 RESID 27 (S): HA 4.876 4.876 4.104 0.772 RESID 27 (S): C 174.113 174.113 176.548 -2.435 RESID 27 (S): CA 56.954 56.954 60.689 -3.735 RESID 27 (S): CB 64.554 64.554 63.284 1.270 RESID 27 (S): H 8.212 8.212 8.158 0.054 RESID 28 (R): N 120.872 120.872 122.276 -1.404 RESID 28 (R): HA 4.763 4.763 4.151 0.612 RESID 28 (R): C 176.119 176.119 177.826 -1.707 RESID 28 (R): CA 55.117 55.117 59.197 -4.080 RESID 28 (R): CB 31.830 31.830 30.165 1.665 RESID 28 (R): H 7.849 7.849 8.972 -1.123 RESID 29 (S): N 118.985 118.985 109.305 9.680 RESID 29 (S): HA 4.192 4.192 4.148 0.044 RESID 29 (S): C 174.622 174.622 174.055 0.567 RESID 29 (S): CA 60.072 60.072 61.168 -1.096 RESID 29 (S): CB 62.876 62.876 61.610 1.266 RESID 29 (S): H 8.892 8.892 8.792 0.100 RESID 30 (D): N 117.632 117.632 120.734 -3.102 RESID 30 (D): HA 4.618 4.618 4.418 0.200 RESID 30 (D): C 175.101 175.101 175.949 -0.848 RESID 30 (D): CA 53.052 53.052 54.977 -1.925 RESID 30 (D): CB 40.523 40.523 41.242 -0.719 RESID 30 (D): H 8.441 8.441 8.239 0.202 RESID 31 (Q): N 118.273 118.273 118.929 -0.656 RESID 31 (Q): HA 4.485 4.485 4.272 0.213 RESID 31 (Q): C 173.453 173.453 174.175 -0.722 RESID 31 (Q): CA 54.868 54.868 55.048 -0.180 RESID 31 (Q): CB 33.249 33.249 30.533 2.716 RESID 31 (Q): H 7.029 7.029 7.561 -0.532 RESID 32 (N): N 120.865 120.865 122.557 -1.692 RESID 32 (N): HA 5.120 5.120 4.830 0.290 RESID 32 (N): C 175.198 175.198 174.256 0.942 RESID 32 (N): CA 51.869 51.869 52.803 -0.934 RESID 32 (N): CB 39.630 39.630 40.067 -0.437 RESID 32 (N): H 8.713 8.713 8.527 0.186 RESID 33 (V): N 122.111 122.111 122.594 -0.483 RESID 33 (V): HA 3.705 3.705 4.427 -0.722 RESID 33 (V): C 174.950 174.950 176.210 -1.260 RESID 33 (V): CA 63.847 63.847 62.184 1.663 RESID 33 (V): CB 32.350 32.350 32.784 -0.434 RESID 33 (V): H 8.542 8.542 8.656 -0.114 RESID 34 (V): N 113.282 113.282 119.712 -6.430 RESID 34 (V): HA 4.645 4.645 4.457 0.188 RESID 34 (V): C 175.574 175.574 174.828 0.746 RESID 34 (V): CA 59.974 59.974 61.398 -1.424 RESID 34 (V): CB 33.029 33.029 32.748 0.281 RESID 34 (V): H 8.744 8.744 8.778 -0.034 RESID 35 (A): N 122.102 122.102 121.926 0.176 RESID 35 (A): HA 4.803 4.803 5.315 -0.512 RESID 35 (A): C 175.947 175.947 175.009 0.938 RESID 35 (A): CA 53.250 53.250 50.755 2.495 RESID 35 (A): CB 21.628 21.628 22.621 -0.993 RESID 35 (A): H 7.677 7.677 7.801 -0.124 RESID 36 (I): N 118.005 118.005 121.119 -3.114 RESID 36 (I): HA 4.028 4.028 4.346 -0.318 RESID 36 (I): C 173.116 173.116 173.929 -0.813 RESID 36 (I): CA 62.182 62.182 61.069 1.113 RESID 36 (I): CB 42.485 42.485 41.766 0.719 RESID 36 (I): H 8.126 8.126 8.942 -0.816 RESID 37 (N): N 125.632 125.632 126.121 -0.489 RESID 37 (N): HA 5.681 5.681 5.837 -0.156 RESID 37 (N): C 174.854 174.854 173.599 1.255 RESID 37 (N): CA 52.530 52.530 52.128 0.402 RESID 37 (N): CB 38.853 38.853 41.741 -2.888 RESID 37 (N): H 8.577 8.577 8.793 -0.216 RESID 38 (V): N 114.223 114.223 118.886 -4.663 RESID 38 (V): HA 5.203 5.203 4.756 0.447 RESID 38 (V): C 174.854 174.854 173.406 1.448 RESID 38 (V): CA 57.980 57.980 60.091 -2.111 RESID 38 (V): CB 36.044 36.044 35.445 0.599 RESID 38 (V): H 8.874 8.874 8.602 0.272 RESID 39 (E): N 118.277 118.277 123.165 -4.888 RESID 39 (E): HA 5.082 5.082 5.251 -0.169 RESID 39 (E): C 174.548 174.548 175.087 -0.539 RESID 39 (E): CA 54.993 54.993 53.991 1.002 RESID 39 (E): CB 33.578 33.578 34.406 -0.828 RESID 39 (E): H 8.761 8.761 9.204 -0.443 RESID 40 (S): N 114.960 114.960 119.960 -5.000 RESID 40 (S): HA 5.265 5.265 4.910 0.355 RESID 40 (S): C 175.783 175.783 175.392 0.391 RESID 40 (S): CA 55.880 55.880 57.511 -1.631 RESID 40 (S): CB 65.911 65.911 63.795 2.115 RESID 40 (S): H 8.500 8.500 8.448 0.052 RESID 41 (G): N 117.567 117.567 110.293 7.274 RESID 41 (G): C 174.119 174.119 174.346 -0.227 RESID 41 (G): CA 44.688 44.688 45.338 -0.650 RESID 41 (G): H 9.533 9.533 8.913 0.620 RESID 42 (D): N 122.141 122.141 121.075 1.066 RESID 42 (D): HA 4.800 4.800 4.812 -0.012 RESID 42 (D): C 176.121 176.121 175.637 0.484 RESID 42 (D): CA 52.146 52.146 53.364 -1.218 RESID 42 (D): CB 39.354 39.354 42.552 -3.198 RESID 42 (D): H 8.644 8.644 7.740 0.904 RESID 43 (D): N 116.025 116.025 121.072 -5.047 RESID 43 (D): HA 4.229 4.229 4.517 -0.288 RESID 43 (D): C 176.018 176.018 176.098 -0.080 RESID 43 (D): CA 55.249 55.249 54.611 0.638 RESID 43 (D): CB 38.559 38.559 39.002 -0.443 RESID 43 (D): H 9.111 9.111 8.610 0.501 RESID 44 (G): N 104.263 104.263 106.835 -2.572 RESID 44 (G): C 173.922 173.922 174.899 -0.977 RESID 44 (G): CA 45.301 45.301 45.453 -0.152 RESID 44 (G): H 9.063 9.063 7.856 1.207 RESID 45 (Q): N 121.691 121.691 118.516 3.175 RESID 45 (Q): HA 4.086 4.086 4.226 -0.140 RESID 45 (Q): C 176.284 176.284 175.590 0.694 RESID 45 (Q): CA 58.118 58.118 58.136 -0.018 RESID 45 (Q): CB 27.674 27.674 29.041 -1.367 RESID 45 (Q): H 7.356 7.356 8.187 -0.831 RESID 46 (T): N 111.843 111.843 113.007 -1.164 RESID 46 (T): HA 5.355 5.355 5.364 -0.009 RESID 46 (T): C 174.451 174.451 172.915 1.536 RESID 46 (T): CA 59.644 59.644 60.337 -0.693 RESID 46 (T): CB 72.714 72.714 69.862 2.852 RESID 46 (T): H 10.123 10.123 7.597 2.526 RESID 47 (L): N 119.302 119.302 129.239 -9.937 RESID 47 (L): HA 4.807 4.807 4.822 -0.015 RESID 47 (L): C 175.487 175.487 175.368 0.119 RESID 47 (L): CA 53.070 53.070 53.756 -0.686 RESID 47 (L): CB 48.003 48.003 43.592 4.411 RESID 47 (L): H 8.364 8.364 8.952 -0.588 RESID 48 (N): N 116.844 116.844 120.636 -3.792 RESID 48 (N): HA 5.729 5.729 5.829 -0.100 RESID 48 (N): C 174.460 174.460 174.879 -0.419 RESID 48 (N): CA 52.739 52.739 52.082 0.657 RESID 48 (N): CB 43.413 43.413 42.312 1.101 RESID 48 (N): H 8.748 8.748 9.071 -0.323 RESID 49 (G): N 109.417 109.417 110.358 -0.941 RESID 49 (G): C 172.126 172.126 172.025 0.101 RESID 49 (G): CA 46.491 46.491 45.871 0.620 RESID 49 (G): H 8.744 8.744 9.104 -0.360 RESID 50 (T): N 119.162 119.162 117.108 2.054 RESID 50 (T): HA 5.556 5.556 5.314 0.242 RESID 50 (T): C 171.790 171.790 173.325 -1.535 RESID 50 (T): CA 59.371 59.371 61.676 -2.305 RESID 50 (T): CB 72.799 72.799 71.762 1.037 RESID 50 (T): H 8.799 8.799 8.841 -0.042 RESID 51 (M): N 115.232 115.232 125.523 -10.291 RESID 51 (M): HA 4.886 4.886 4.770 0.116 RESID 51 (M): C 172.708 172.708 174.733 -2.025 RESID 51 (M): CA 54.722 54.722 54.787 -0.065 RESID 51 (M): CB 34.557 34.557 36.258 -1.701 RESID 51 (M): H 9.062 9.062 9.039 0.023 RESID 52 (T): N 113.697 113.697 119.116 -5.419 RESID 52 (T): HA 4.682 4.682 4.687 -0.005 RESID 52 (T): C 173.952 173.952 173.667 0.285 RESID 52 (T): CA 61.395 61.395 61.509 -0.114 RESID 52 (T): CB 71.734 71.734 70.052 1.682 RESID 52 (T): H 8.685 8.685 8.836 -0.151 RESID 53 (Y): N 129.086 129.086 126.700 2.386 RESID 53 (Y): HA 4.800 4.800 4.773 0.027 RESID 53 (Y): C 175.214 175.214 176.501 -1.287 RESID 53 (Y): CA 58.881 58.881 57.725 1.156 RESID 53 (Y): CB 40.512 40.512 39.387 1.125 RESID 53 (Y): H 10.112 10.112 8.371 1.741 RESID 54 (A): N 119.947 119.947 123.897 -3.950 RESID 54 (A): HA 4.002 4.002 4.248 -0.246 RESID 54 (A): C 178.285 178.285 178.077 0.208 RESID 54 (A): CA 53.971 53.971 53.261 0.710 RESID 54 (A): CB 18.717 18.717 18.188 0.529 RESID 54 (A): H 8.704 8.704 8.743 -0.039 RESID 55 (G): N 110.940 110.940 112.212 -1.272 RESID 55 (G): C 173.903 173.903 174.065 -0.162 RESID 55 (G): CA 45.016 45.016 45.102 -0.086 RESID 55 (G): H 8.745 8.745 8.714 0.031 RESID 56 (E): N 120.073 120.073 119.445 0.628 RESID 56 (E): HA 4.709 4.709 4.622 0.087 RESID 56 (E): C 175.906 175.906 175.789 0.117 RESID 56 (E): CA 54.423 54.423 55.102 -0.679 RESID 56 (E): CB 32.824 32.824 32.706 0.118 RESID 56 (E): H 8.039 8.039 7.858 0.181 RESID 57 (G): N 105.298 105.298 108.919 -3.621 RESID 57 (G): CA 43.802 43.802 43.954 -0.152 RESID 57 (G): H 7.937 7.937 8.416 -0.479 RESID 58 (P): HA 4.934 4.934 4.708 0.226 RESID 58 (P): C 177.785 177.785 176.466 1.319 RESID 58 (P): CA 63.132 63.132 63.022 0.110 RESID 58 (P): CB 31.840 31.840 32.484 -0.644 RESID 59 (I): N 117.386 117.386 117.680 -0.294 RESID 59 (I): HA 4.988 4.988 4.608 0.380 RESID 59 (I): C 175.688 175.688 175.061 0.627 RESID 59 (I): CA 59.543 59.543 59.019 0.524 RESID 59 (I): CB 42.288 42.288 41.376 0.912 RESID 59 (I): H 9.600 9.600 8.904 0.696 RESID 60 (G): N 107.164 107.164 107.636 -0.472 RESID 60 (G): C 173.787 173.787 172.594 1.193 RESID 60 (G): CA 46.235 46.235 44.440 1.795 RESID 60 (G): H 8.957 8.957 8.383 0.574 RESID 61 (F): N 124.597 124.597 125.597 -1.000 RESID 61 (F): HA 5.223 5.223 5.817 -0.594 RESID 61 (F): C 173.126 173.126 173.346 -0.220 RESID 61 (F): CA 56.861 56.861 56.077 0.784 RESID 61 (F): CB 43.217 43.217 43.345 -0.128 RESID 61 (F): H 8.788 8.788 9.219 -0.431 RESID 62 (R): N 129.706 129.706 128.029 1.677 RESID 62 (R): HA 5.132 5.132 5.153 -0.021 RESID 62 (R): C 172.456 172.456 172.904 -0.448 RESID 62 (R): CA 54.954 54.954 53.947 1.007 RESID 62 (R): CB 32.870 32.870 34.134 -1.264 RESID 62 (R): H 8.405 8.405 8.567 -0.162 RESID 63 (A): N 122.744 122.744 129.050 -6.306 RESID 63 (A): HA 5.345 5.345 5.411 -0.066 RESID 63 (A): C 176.120 176.120 175.601 0.519 RESID 63 (A): CA 49.919 49.919 50.051 -0.132 RESID 63 (A): CB 24.773 24.773 22.935 1.838 RESID 63 (A): H 8.628 8.628 8.725 -0.097 RESID 64 (T): N 116.855 116.855 118.382 -1.527 RESID 64 (T): HA 4.848 4.848 5.305 -0.457 RESID 64 (T): C 172.957 172.957 173.525 -0.568 RESID 64 (T): CA 61.211 61.211 61.138 0.073 RESID 64 (T): CB 71.064 71.064 71.484 -0.420 RESID 64 (T): H 8.315 8.315 8.699 -0.384 RESID 65 (L): N 129.360 129.360 129.171 0.189 RESID 65 (L): HA 3.362 3.362 3.930 -0.568 RESID 65 (L): C 176.459 176.459 176.033 0.426 RESID 65 (L): CA 55.687 55.687 54.762 0.925 RESID 65 (L): CB 41.711 41.711 42.471 -0.760 RESID 65 (L): H 8.877 8.877 8.919 -0.042 RESID 66 (L): N 128.683 128.683 127.489 1.194 RESID 66 (L): HA 4.376 4.376 4.344 0.032 RESID 66 (L): C 177.621 177.621 177.327 0.294 RESID 66 (L): CA 54.700 54.700 55.411 -0.711 RESID 66 (L): CB 42.302 42.302 42.176 0.126 RESID 66 (L): H 9.320 9.320 9.092 0.228 RESID 67 (G): N 105.361 105.361 106.467 -1.106 RESID 67 (G): C 173.618 173.618 174.445 -0.827 RESID 67 (G): CA 43.367 43.367 45.234 -1.867 RESID 67 (G): H 6.639 6.639 8.191 -1.552 RESID 68 (N): N 121.848 121.848 118.910 2.938 RESID 68 (N): HA 4.331 4.331 4.712 -0.381 RESID 68 (N): C 174.316 174.316 175.385 -1.069 RESID 68 (N): CA 54.552 54.552 51.060 3.492 RESID 68 (N): CB 37.165 37.165 38.484 -1.319 RESID 68 (N): H 9.236 9.236 8.176 1.060 RESID 69 (N): N 109.509 109.509 113.690 -4.181 RESID 69 (N): HA 4.080 4.080 4.227 -0.147 RESID 69 (N): C 171.456 171.456 173.649 -2.193 RESID 69 (N): CA 55.750 55.750 54.878 0.872 RESID 69 (N): CB 37.306 37.306 37.468 -0.162 RESID 69 (N): H 8.651 8.651 8.771 -0.120 RESID 70 (S): N 113.479 113.479 114.425 -0.946 RESID 70 (S): HA 5.437 5.437 5.233 0.204 RESID 70 (S): C 173.750 173.750 173.182 0.568 RESID 70 (S): CA 57.139 57.139 58.058 -0.919 RESID 70 (S): CB 63.818 63.818 65.197 -1.379 RESID 70 (S): H 7.693 7.693 7.326 0.367 RESID 71 (Y): N 123.132 123.132 123.719 -0.587 RESID 71 (Y): HA 5.143 5.143 5.132 0.011 RESID 71 (Y): CA 56.648 56.648 56.690 -0.042 RESID 71 (Y): CB 42.445 42.445 41.652 0.793 RESID 71 (Y): H 9.326 9.326 9.569 -0.243 RESID 72 (E): N 122.396 122.396 123.542 -1.146 RESID 72 (E): HA 4.806 4.806 4.675 0.131 RESID 72 (E): C 175.698 175.698 175.152 0.546 RESID 72 (E): CA 55.167 55.167 55.702 -0.535 RESID 72 (E): CB 30.184 30.184 31.232 -1.048 RESID 72 (E): H 8.624 8.624 9.090 -0.466 RESID 73 (V): N 128.513 128.513 127.978 0.535 RESID 73 (V): HA 4.199 4.199 4.337 -0.138 RESID 73 (V): C 175.369 175.369 174.579 0.790 RESID 73 (V): CA 61.480 61.480 61.126 0.354 RESID 73 (V): CB 33.333 33.333 33.602 -0.269 RESID 73 (V): H 8.564 8.564 9.197 -0.633 RESID 74 (E): N 124.842 124.842 126.590 -1.748 RESID 74 (E): HA 5.087 5.087 5.083 0.004 RESID 74 (E): C 174.415 174.415 174.754 -0.339 RESID 74 (E): CA 54.337 54.337 54.960 -0.623 RESID 74 (E): CB 35.157 35.157 33.373 1.784 RESID 74 (E): H 9.011 9.011 9.017 -0.006 RESID 75 (N): N 116.136 116.136 121.404 -5.268 RESID 75 (N): HA 6.139 6.139 5.584 0.555 RESID 75 (N): C 172.703 172.703 173.457 -0.754 RESID 75 (N): CA 51.825 51.825 51.677 0.148 RESID 75 (N): CB 45.896 45.896 43.143 2.753 RESID 75 (N): H 9.424 9.424 9.282 0.142 RESID 76 (Q): N 120.762 120.762 120.691 0.071 RESID 76 (Q): HA 4.040 4.040 4.419 -0.379 RESID 76 (Q): C 173.113 173.113 174.308 -1.195 RESID 76 (Q): CA 54.223 54.223 54.563 -0.340 RESID 76 (Q): CB 30.348 30.348 30.326 0.022 RESID 76 (Q): H 7.106 7.106 8.764 -1.658 RESID 77 (W): N 125.598 125.598 124.660 0.938 RESID 77 (W): HA 5.152 5.152 5.122 0.030 RESID 77 (W): C 175.502 175.502 175.108 0.394 RESID 77 (W): CA 55.764 55.764 56.516 -0.752 RESID 77 (W): CB 29.999 29.999 29.194 0.805 RESID 77 (W): H 8.181 8.181 8.249 -0.068 RESID 78 (G): N 107.901 107.901 107.616 0.285 RESID 78 (G): C 174.611 174.611 174.116 0.495 RESID 78 (G): CA 44.902 44.902 44.553 0.349 RESID 78 (G): H 8.778 8.778 8.220 0.558 RESID 79 (G): N 109.844 109.844 108.147 1.697 RESID 79 (G): C 173.782 173.782 174.312 -0.530 RESID 79 (G): CA 43.793 43.793 44.301 -0.508 RESID 79 (G): H 8.198 8.198 7.231 0.967 RESID 80 (D): N 115.837 115.837 120.072 -4.235 RESID 80 (D): HA 4.241 4.241 4.350 -0.109 RESID 80 (D): C 177.285 177.285 176.601 0.684 RESID 80 (D): CA 56.183 56.183 56.251 -0.068 RESID 80 (D): CB 40.523 40.523 40.804 -0.281 RESID 80 (D): H 8.132 8.132 8.620 -0.488 RESID 81 (S): N 112.690 112.690 112.764 -0.074 RESID 81 (S): HA 4.513 4.513 4.444 0.069 RESID 81 (S): C 173.684 173.684 173.980 -0.296 RESID 81 (S): CA 57.232 57.232 57.862 -0.630 RESID 81 (S): CB 63.170 63.170 63.288 -0.118 RESID 81 (S): H 8.179 8.179 8.005 0.174 RESID 82 (A): N 126.310 126.310 126.611 -0.301 RESID 82 (A): HA 4.403 4.403 4.504 -0.101 RESID 82 (A): CA 50.466 50.466 50.180 0.286 RESID 82 (A): CB 18.198 18.198 18.379 -0.181 RESID 82 (A): H 7.274 7.274 7.256 0.018 RESID 83 (P): HA 4.373 4.373 4.316 0.057 RESID 83 (P): C 175.378 175.378 175.549 -0.171 RESID 83 (P): CA 62.327 62.327 62.299 0.028 RESID 83 (P): CB 32.164 32.164 32.365 -0.201 RESID 84 (W): N 120.106 120.106 119.691 0.415 RESID 84 (W): HA 4.271 4.271 4.448 -0.177 RESID 84 (W): C 176.358 176.358 176.173 0.185 RESID 84 (W): CA 56.946 56.946 57.318 -0.372 RESID 84 (W): CB 29.716 29.716 30.339 -0.623 RESID 84 (W): H 8.329 8.329 8.128 0.201 RESID 85 (H): N 118.543 118.543 119.792 -1.249 RESID 85 (H): HA 4.918 4.918 4.859 0.060 RESID 85 (H): C 174.950 174.950 174.889 0.061 RESID 85 (H): CA 53.469 53.469 55.015 -1.546 RESID 85 (H): CB 31.673 31.673 33.189 -1.516 RESID 85 (H): H 9.204 9.204 9.103 0.101 RESID 86 (S): N 117.803 117.803 117.810 -0.007 RESID 86 (S): HA 4.412 4.412 4.252 0.160 RESID 86 (S): C 175.691 175.691 174.836 0.855 RESID 86 (S): CA 60.257 60.257 59.783 0.474 RESID 86 (S): CB 63.015 63.015 63.110 -0.095 RESID 86 (S): H 9.168 9.168 8.888 0.280 RESID 87 (G): N 115.773 115.773 111.956 3.817 RESID 87 (G): C 174.288 174.288 173.576 0.712 RESID 87 (G): CA 44.701 44.701 45.053 -0.353 RESID 87 (G): H 9.284 9.284 9.046 0.238 RESID 88 (G): N 109.162 109.162 107.356 1.806 RESID 88 (G): C 171.120 171.120 172.066 -0.946 RESID 88 (G): CA 44.594 44.594 44.985 -0.391 RESID 88 (G): H 8.054 8.054 8.047 0.007 RESID 89 (N): N 117.048 117.048 120.533 -3.485 RESID 89 (N): HA 6.038 6.038 5.744 0.294 RESID 89 (N): C 175.287 175.287 175.064 0.223 RESID 89 (N): CA 51.865 51.865 53.719 -1.854 RESID 89 (N): CB 39.605 39.605 40.827 -1.222 RESID 89 (N): H 8.516 8.516 8.332 0.184 RESID 90 (W): N 125.844 125.844 124.851 0.993 RESID 90 (W): HA 5.253 5.253 5.110 0.143 RESID 90 (W): C 175.278 175.278 174.971 0.307 RESID 90 (W): CA 54.268 54.268 54.906 -0.638 RESID 90 (W): CB 31.958 31.958 32.323 -0.365 RESID 90 (W): H 9.282 9.282 9.385 -0.103 RESID 91 (I): N 123.134 123.134 121.891 1.243 RESID 91 (I): HA 5.446 5.446 4.907 0.539 RESID 91 (I): C 175.489 175.489 175.254 0.235 RESID 91 (I): CA 60.826 60.826 59.879 0.947 RESID 91 (I): CB 39.676 39.676 37.867 1.809 RESID 91 (I): H 9.318 9.318 8.681 0.637 RESID 92 (L): N 123.452 123.452 129.784 -6.332 RESID 92 (L): HA 3.942 3.942 3.816 0.126 RESID 92 (L): C 173.620 173.620 174.734 -1.114 RESID 92 (L): CA 52.256 52.256 53.812 -1.556 RESID 92 (L): CB 43.508 43.508 41.900 1.608 RESID 92 (L): H 8.463 8.463 8.784 -0.321 RESID 93 (G): N 103.987 103.987 108.145 -4.158 RESID 93 (G): C 172.284 172.284 174.275 -1.991 RESID 93 (G): CA 43.500 43.500 45.510 -2.010 RESID 93 (G): H 2.937 2.937 7.336 -4.399 RESID 94 (S): N 110.274 110.274 118.724 -8.450 RESID 94 (S): HA 4.711 4.711 4.794 -0.083 RESID 94 (S): C 174.784 174.784 175.798 -1.014 RESID 94 (S): CA 56.555 56.555 58.983 -2.428 RESID 94 (S): CB 65.051 65.051 65.018 0.033 RESID 94 (S): H 7.919 7.919 9.038 -1.119 RESID 95 (R): N 123.020 123.020 120.858 2.162 RESID 95 (R): HA 4.672 4.672 4.404 0.268 RESID 95 (R): C 176.120 176.120 176.748 -0.628 RESID 95 (R): CA 55.374 55.374 56.847 -1.474 RESID 95 (R): CB 31.848 31.848 30.377 1.471 RESID 95 (R): H 9.148 9.148 8.506 0.642 RESID 96 (E): N 120.357 120.357 117.589 2.768 RESID 96 (E): HA 4.282 4.282 4.036 0.246 RESID 96 (E): C 176.278 176.278 175.856 0.422 RESID 96 (E): CA 56.530 56.530 59.022 -2.492 RESID 96 (E): CB 30.153 30.153 28.024 2.129 RESID 96 (E): H 8.610 8.610 8.978 -0.368 RESID 97 (N): N 117.678 117.678 118.632 -0.954 RESID 97 (N): HA 4.612 4.612 4.774 -0.162 RESID 97 (N): C 173.949 173.949 174.234 -0.285 RESID 97 (N): CA 53.015 53.015 53.874 -0.859 RESID 97 (N): CB 38.166 38.166 39.354 -1.188 RESID 97 (N): H 8.533 8.533 8.314 0.219 RESID 98 (Q): N 118.592 118.592 119.596 -1.004 RESID 98 (Q): HA 4.360 4.360 4.445 -0.085 RESID 98 (Q): C 173.116 173.116 173.995 -0.879 RESID 98 (Q): CA 55.628 55.628 55.220 0.408 RESID 98 (Q): CB 30.869 30.869 30.656 0.213 RESID 98 (Q): H 7.663 7.663 7.631 0.032 RESID 99 (N): N 122.855 122.855 122.524 0.331 RESID 99 (N): HA 5.135 5.135 4.836 0.299 RESID 99 (N): C 175.287 175.287 175.328 -0.041 RESID 99 (N): CA 52.990 52.990 53.162 -0.172 RESID 99 (N): CB 40.491 40.491 39.811 0.680 RESID 99 (N): H 8.759 8.759 8.619 0.140 RESID 100 (V): N 121.385 121.385 119.347 2.038 RESID 100 (V): HA 3.748 3.748 3.865 -0.117 RESID 100 (V): C 174.956 174.956 176.436 -1.480 RESID 100 (V): CA 63.843 63.843 63.661 0.181 RESID 100 (V): CB 32.443 32.443 31.496 0.947 RESID 100 (V): H 8.717 8.717 8.013 0.704 RESID 101 (V): N 112.736 112.736 122.932 -10.196 RESID 101 (V): HA 4.645 4.645 4.458 0.187 RESID 101 (V): C 175.577 175.577 174.544 1.033 RESID 101 (V): CA 59.963 59.963 61.493 -1.530 RESID 101 (V): CB 33.041 33.041 33.670 -0.629 RESID 101 (V): H 8.802 8.802 8.634 0.168 RESID 102 (A): N 122.104 122.104 120.865 1.239 RESID 102 (A): HA 4.807 4.807 5.174 -0.367 RESID 102 (A): C 176.046 176.046 174.975 1.071 RESID 102 (A): CA 53.254 53.254 50.905 2.349 RESID 102 (A): CB 21.625 21.625 22.051 -0.426 RESID 102 (A): H 7.677 7.677 7.754 -0.077 RESID 103 (I): N 118.218 118.218 122.521 -4.303 RESID 103 (I): HA 4.027 4.027 4.270 -0.243 RESID 103 (I): C 173.118 173.118 173.867 -0.749 RESID 103 (I): CA 62.227 62.227 60.738 1.489 RESID 103 (I): CB 42.471 42.471 41.736 0.735 RESID 103 (I): H 8.102 8.102 8.473 -0.371 RESID 104 (N): N 125.938 125.938 126.031 -0.093 RESID 104 (N): HA 5.686 5.686 5.456 0.230 RESID 104 (N): C 174.870 174.870 173.766 1.104 RESID 104 (N): CA 52.553 52.553 52.232 0.321 RESID 104 (N): CB 38.852 38.852 40.663 -1.811 RESID 104 (N): H 8.668 8.668 9.087 -0.419 RESID 105 (V): N 114.631 114.631 119.147 -4.516 RESID 105 (V): HA 5.205 5.205 5.108 0.097 RESID 105 (V): C 174.788 174.788 173.254 1.534 RESID 105 (V): CA 57.979 57.979 59.715 -1.736 RESID 105 (V): CB 36.040 36.040 35.604 0.436 RESID 105 (V): H 8.933 8.933 8.910 0.023 RESID 106 (E): N 118.347 118.347 125.038 -6.691 RESID 106 (E): HA 5.080 5.080 5.291 -0.211 RESID 106 (E): C 174.777 174.777 174.665 0.112 RESID 106 (E): CA 54.967 54.967 55.110 -0.143 RESID 106 (E): CB 33.643 33.643 34.120 -0.477 RESID 106 (E): H 8.814 8.814 8.763 0.051 RESID 107 (S): N 115.335 115.335 121.169 -5.834 RESID 107 (S): HA 5.266 5.266 4.818 0.448 RESID 107 (S): C 175.787 175.787 173.942 1.845 RESID 107 (S): CA 55.888 55.888 57.238 -1.350 RESID 107 (S): CB 65.921 65.921 65.231 0.690 RESID 107 (S): H 8.576 8.576 8.797 -0.221 RESID 108 (G): N 117.567 117.567 110.999 6.568 RESID 108 (G): C 173.959 173.959 175.049 -1.090 RESID 108 (G): CA 44.677 44.677 45.229 -0.552 RESID 108 (G): H 9.532 9.532 8.688 0.844 RESID 109 (D): N 122.108 122.108 122.033 0.075 RESID 109 (D): HA 4.801 4.801 4.706 0.095 RESID 109 (D): C 176.203 176.203 175.976 0.227 RESID 109 (D): CA 52.134 52.134 54.404 -2.269 RESID 109 (D): CB 39.342 39.342 40.997 -1.655 RESID 109 (D): H 8.605 8.605 7.835 0.770 RESID 110 (D): N 116.197 116.197 117.430 -1.233 RESID 110 (D): HA 4.222 4.222 4.344 -0.122 RESID 110 (D): C 175.951 175.951 176.551 -0.600 RESID 110 (D): CA 55.198 55.198 55.120 0.078 RESID 110 (D): CB 38.630 38.630 39.590 -0.960 RESID 110 (D): H 9.087 9.087 8.505 0.582 RESID 111 (G): N 103.841 103.841 103.961 -0.120 RESID 111 (G): C 173.924 173.924 175.322 -1.398 RESID 111 (G): CA 45.163 45.163 45.281 -0.118 RESID 111 (G): H 8.930 8.930 8.334 0.596 RESID 112 (Q): N 121.626 121.626 121.040 0.586 RESID 112 (Q): HA 4.070 4.070 4.156 -0.086 RESID 112 (Q): C 176.431 176.431 174.887 1.544 RESID 112 (Q): CA 58.273 58.273 58.843 -0.570 RESID 112 (Q): CB 27.693 27.693 29.505 -1.812 RESID 112 (Q): H 7.351 7.351 7.740 -0.389 RESID 113 (T): N 112.322 112.322 110.483 1.839 RESID 113 (T): HA 5.331 5.331 5.318 0.013 RESID 113 (T): C 174.452 174.452 173.097 1.355 RESID 113 (T): CA 59.739 59.739 59.935 -0.196 RESID 113 (T): CB 71.773 71.773 70.799 0.974 RESID 113 (T): H 10.053 10.053 7.690 2.363 RESID 114 (L): N 122.083 122.083 126.818 -4.735 RESID 114 (L): HA 4.581 4.581 4.585 -0.004 RESID 114 (L): C 175.113 175.113 175.085 0.028 RESID 114 (L): CA 52.905 52.905 53.752 -0.847 RESID 114 (L): CB 47.033 47.033 42.181 4.852 RESID 114 (L): H 8.978 8.978 8.818 0.160 RESID 115 (N): N 118.846 118.846 122.050 -3.204 RESID 115 (N): HA 5.770 5.770 5.915 -0.145 RESID 115 (N): C 174.788 174.788 175.230 -0.442 RESID 115 (N): CA 52.342 52.342 51.741 0.601 RESID 115 (N): CB 43.414 43.414 42.943 0.471 RESID 115 (N): H 8.837 8.837 8.006 0.831 RESID 116 (G): N 109.661 109.661 108.571 1.090 RESID 116 (G): C 172.452 172.452 172.638 -0.186 RESID 116 (G): CA 46.471 46.471 46.242 0.230 RESID 116 (G): H 8.625 8.625 8.932 -0.307 RESID 117 (T): N 120.009 120.009 114.252 5.757 RESID 117 (T): HA 5.556 5.556 5.659 -0.103 RESID 117 (T): C 171.619 171.619 173.108 -1.489 RESID 117 (T): CA 59.373 59.373 60.328 -0.955 RESID 117 (T): CB 72.777 72.777 72.832 -0.055 RESID 117 (T): H 8.911 8.911 8.976 -0.065 RESID 118 (M): N 115.550 115.550 117.347 -1.797 RESID 118 (M): HA 4.889 4.889 5.125 -0.236 RESID 118 (M): C 172.707 172.707 173.838 -1.131 RESID 118 (M): CA 54.714 54.714 54.978 -0.264 RESID 118 (M): CB 33.663 33.663 37.244 -3.581 RESID 118 (M): H 9.159 9.159 9.395 -0.236 RESID 119 (T): N 113.716 113.716 115.905 -2.189 RESID 119 (T): HA 4.682 4.682 4.925 -0.243 RESID 119 (T): C 173.952 173.952 173.425 0.527 RESID 119 (T): CA 61.395 61.395 61.402 -0.007 RESID 119 (T): CB 71.746 71.746 71.882 -0.136 RESID 119 (T): H 8.685 8.685 8.730 -0.045 RESID 120 (Y): N 129.153 129.153 125.065 4.088 RESID 120 (Y): HA 4.800 4.800 4.838 -0.038 RESID 120 (Y): C 175.214 175.214 175.828 -0.614 RESID 120 (Y): CA 58.877 58.877 57.917 0.960 RESID 120 (Y): CB 40.502 40.502 40.428 0.074 RESID 120 (Y): H 10.107 10.107 9.039 1.068 RESID 121 (A): N 119.947 119.947 123.012 -3.065 RESID 121 (A): HA 4.004 4.004 4.275 -0.271 RESID 121 (A): C 178.456 178.456 177.894 0.562 RESID 121 (A): CA 53.956 53.956 53.431 0.525 RESID 121 (A): CB 18.710 18.710 18.721 -0.012 RESID 121 (A): H 8.704 8.704 8.375 0.329 RESID 122 (G): N 111.186 111.186 111.221 -0.035 RESID 122 (G): C 173.949 173.949 174.054 -0.105 RESID 122 (G): CA 45.002 45.002 45.381 -0.379 RESID 122 (G): H 8.792 8.792 8.699 0.093 RESID 123 (E): N 120.099 120.099 119.363 0.736 RESID 123 (E): HA 4.705 4.705 4.673 0.032 RESID 123 (E): C 175.912 175.912 176.063 -0.151 RESID 123 (E): CA 54.414 54.414 54.735 -0.321 RESID 123 (E): CB 32.784 32.784 32.788 -0.004 RESID 123 (E): H 8.072 8.072 7.763 0.309 RESID 124 (G): N 105.303 105.303 109.309 -4.006 RESID 124 (G): CA 43.802 43.802 43.521 0.281 RESID 124 (G): H 7.939 7.939 8.420 -0.481 RESID 125 (P): HA 4.935 4.935 4.736 0.199 RESID 125 (P): C 177.788 177.788 176.453 1.335 RESID 125 (P): CA 63.131 63.131 63.090 0.042 RESID 125 (P): CB 31.859 31.859 32.072 -0.213 RESID 126 (I): N 117.387 117.387 117.620 -0.233 RESID 126 (I): HA 4.899 4.899 4.753 0.146 RESID 126 (I): C 175.625 175.625 175.063 0.562 RESID 126 (I): CA 59.453 59.453 59.151 0.302 RESID 126 (I): CB 42.548 42.548 41.376 1.172 RESID 126 (I): H 9.599 9.599 8.991 0.608 RESID 127 (G): N 106.753 106.753 107.799 -1.046 RESID 127 (G): C 173.627 173.627 172.721 0.906 RESID 127 (G): CA 46.283 46.283 44.652 1.631 RESID 127 (G): H 8.840 8.840 8.766 0.074 RESID 128 (F): N 124.826 124.826 125.622 -0.796 RESID 128 (F): HA 4.944 4.944 5.396 -0.452 RESID 128 (F): C 173.087 173.087 173.305 -0.218 RESID 128 (F): CA 57.009 57.009 56.712 0.297 RESID 128 (F): CB 43.160 43.160 43.703 -0.543 RESID 128 (F): H 8.924 8.924 9.155 -0.231 RESID 129 (K): N 131.518 131.518 127.740 3.778 RESID 129 (K): HA 4.883 4.883 4.982 -0.099 RESID 129 (K): C 173.863 173.863 173.789 0.074 RESID 129 (K): CA 55.735 55.735 54.565 1.170 RESID 129 (K): CB 34.721 34.721 35.874 -1.153 RESID 129 (K): H 8.201 8.201 8.264 -0.063 RESID 130 (G): N 114.030 114.030 113.250 0.780 RESID 130 (G): C 171.951 171.951 172.600 -0.649 RESID 130 (G): CA 43.787 43.787 43.977 -0.190 RESID 130 (G): H 9.325 9.325 8.845 0.480 RESID 131 (T): N 120.583 120.583 120.568 0.015 RESID 131 (T): HA 4.939 4.939 4.996 -0.057 RESID 131 (T): C 173.118 173.118 173.480 -0.362 RESID 131 (T): CA 61.266 61.266 61.329 -0.063 RESID 131 (T): CB 70.392 70.392 71.643 -1.251 RESID 131 (T): H 8.916 8.916 8.793 0.123 RESID 132 (L): N 130.774 130.774 129.921 0.853 RESID 132 (L): HA 3.500 3.500 3.528 -0.028 RESID 132 (L): C 176.574 176.574 175.966 0.608 RESID 132 (L): CA 56.187 56.187 54.691 1.496 RESID 132 (L): CB 42.447 42.447 41.345 1.102 RESID 132 (L): H 8.527 8.527 8.847 -0.320 N HA C CA CB H RESID 4 (Y): -5.267 -0.129 0.829 -0.007 -0.201 -0.398 RESID 5 (N): -0.879 0.258 1.086 -0.625 -1.143 -0.187 RESID 6 (V): 2.853 -0.020 0.605 0.467 -0.198 0.397 RESID 7 (E): -2.092 0.040 -0.191 -0.831 1.243 -0.003 RESID 8 (N): -5.223 0.231 -1.004 -0.853 2.512 0.097 RESID 9 (Q): -2.298 -0.270 -0.323 -0.154 -1.012 -1.674 RESID 10 (W): 3.736 -0.116 -0.501 -0.167 -1.657 0.695 RESID 11 (G): -2.631 ----- 0.594 0.028 ----- -0.416 RESID 12 (G): 2.184 ----- -1.020 -0.550 ----- 0.633 RESID 13 (S): -4.038 0.035 -0.036 -0.300 -0.136 -0.444 RESID 14 (S): -0.315 0.259 -0.567 -2.015 -0.262 -0.070 RESID 15 (A): 1.574 -0.165 ----- 1.259 -0.436 -0.091 RESID 16 (P): ----- 0.113 0.307 0.455 -0.724 ----- RESID 17 (W): 2.919 -0.106 -0.084 -0.067 -1.077 0.304 RESID 18 (N): -2.341 0.111 0.671 -0.976 1.826 0.200 RESID 19 (E): -3.753 -0.290 0.013 1.520 -0.528 -0.038 RESID 20 (G): -2.417 ----- 1.929 0.246 ----- 0.544 RESID 21 (G): 3.215 ----- -0.246 -0.828 ----- 0.654 RESID 22 (Q): 0.169 0.821 2.107 0.083 -1.578 0.121 RESID 23 (W): 7.393 0.095 ----- -0.260 -1.469 0.160 RESID 24 (E): 2.417 0.090 -1.152 0.408 -2.019 0.668 RESID 25 (I): -3.239 -0.095 1.129 -0.225 0.891 0.323 RESID 26 (G): -2.840 ----- -2.920 -0.608 ----- -3.597 RESID 27 (S): -3.222 0.772 -2.435 -3.735 1.270 0.054 RESID 28 (R): -1.404 0.612 -1.707 -4.080 1.665 -1.123 RESID 29 (S): 9.680 0.044 0.567 -1.096 1.266 0.100 RESID 30 (D): -3.102 0.200 -0.848 -1.925 -0.719 0.202 RESID 31 (Q): -0.656 0.213 -0.722 -0.180 2.716 -0.532 RESID 32 (N): -1.692 0.290 0.942 -0.934 -0.437 0.186 RESID 33 (V): -0.483 -0.722 -1.260 1.663 -0.434 -0.114 RESID 34 (V): -6.430 0.188 0.746 -1.424 0.281 -0.034 RESID 35 (A): 0.176 -0.512 0.938 2.495 -0.993 -0.124 RESID 36 (I): -3.114 -0.318 -0.813 1.113 0.719 -0.816 RESID 37 (N): -0.489 -0.156 1.255 0.402 -2.888 -0.216 RESID 38 (V): -4.663 0.447 1.448 -2.111 0.599 0.272 RESID 39 (E): -4.888 -0.169 -0.539 1.002 -0.828 -0.443 RESID 40 (S): -5.000 0.355 0.391 -1.631 2.115 0.052 RESID 41 (G): 7.274 ----- -0.227 -0.650 ----- 0.620 RESID 42 (D): 1.066 -0.012 0.484 -1.218 -3.198 0.904 RESID 43 (D): -5.047 -0.288 -0.080 0.638 -0.443 0.501 RESID 44 (G): -2.572 ----- -0.977 -0.152 ----- 1.207 RESID 45 (Q): 3.175 -0.140 0.694 -0.018 -1.367 -0.831 RESID 46 (T): -1.164 -0.009 1.536 -0.693 2.852 2.526 RESID 47 (L): -9.937 -0.015 0.119 -0.686 4.411 -0.588 RESID 48 (N): -3.792 -0.100 -0.419 0.657 1.101 -0.323 RESID 49 (G): -0.941 ----- 0.101 0.620 ----- -0.360 RESID 50 (T): 2.054 0.242 -1.535 -2.305 1.037 -0.042 RESID 51 (M): -10.291 0.116 -2.025 -0.065 -1.701 0.023 RESID 52 (T): -5.419 -0.005 0.285 -0.114 1.682 -0.151 RESID 53 (Y): 2.386 0.027 -1.287 1.156 1.125 1.741 RESID 54 (A): -3.950 -0.246 0.208 0.710 0.529 -0.039 RESID 55 (G): -1.272 ----- -0.162 -0.086 ----- 0.031 RESID 56 (E): 0.628 0.087 0.117 -0.679 0.118 0.181 RESID 57 (G): -3.621 ----- ----- -0.152 ----- -0.479 RESID 58 (P): ----- 0.226 1.319 0.110 -0.644 ----- RESID 59 (I): -0.294 0.380 0.627 0.524 0.912 0.696 RESID 60 (G): -0.472 ----- 1.193 1.795 ----- 0.574 RESID 61 (F): -1.000 -0.594 -0.220 0.784 -0.128 -0.431 RESID 62 (R): 1.677 -0.021 -0.448 1.007 -1.264 -0.162 RESID 63 (A): -6.306 -0.066 0.519 -0.132 1.838 -0.097 RESID 64 (T): -1.527 -0.457 -0.568 0.073 -0.420 -0.384 RESID 65 (L): 0.189 -0.568 0.426 0.925 -0.760 -0.042 RESID 66 (L): 1.194 0.032 0.294 -0.711 0.126 0.228 RESID 67 (G): -1.106 ----- -0.827 -1.867 ----- -1.552 RESID 68 (N): 2.938 -0.381 -1.069 3.492 -1.319 1.060 RESID 69 (N): -4.181 -0.147 -2.193 0.872 -0.162 -0.120 RESID 70 (S): -0.946 0.204 0.568 -0.919 -1.379 0.367 RESID 71 (Y): -0.587 0.011 ----- -0.042 0.793 -0.243 RESID 72 (E): -1.146 0.131 0.546 -0.535 -1.048 -0.466 RESID 73 (V): 0.535 -0.138 0.790 0.354 -0.269 -0.633 RESID 74 (E): -1.748 0.004 -0.339 -0.623 1.784 -0.006 RESID 75 (N): -5.268 0.555 -0.754 0.148 2.753 0.142 RESID 76 (Q): 0.071 -0.379 -1.195 -0.340 0.022 -1.658 RESID 77 (W): 0.938 0.030 0.394 -0.752 0.805 -0.068 RESID 78 (G): 0.285 ----- 0.495 0.349 ----- 0.558 RESID 79 (G): 1.697 ----- -0.530 -0.508 ----- 0.967 RESID 80 (D): -4.235 -0.109 0.684 -0.068 -0.281 -0.488 RESID 81 (S): -0.074 0.069 -0.296 -0.630 -0.118 0.174 RESID 82 (A): -0.301 -0.101 ----- 0.286 -0.181 0.018 RESID 83 (P): ----- 0.057 -0.171 0.028 -0.201 ----- RESID 84 (W): 0.415 -0.177 0.185 -0.372 -0.623 0.201 RESID 85 (H): -1.249 0.060 0.061 -1.546 -1.516 0.101 RESID 86 (S): -0.007 0.160 0.855 0.474 -0.095 0.280 RESID 87 (G): 3.817 ----- 0.712 -0.353 ----- 0.238 RESID 88 (G): 1.806 ----- -0.946 -0.391 ----- 0.007 RESID 89 (N): -3.485 0.294 0.223 -1.854 -1.222 0.184 RESID 90 (W): 0.993 0.143 0.307 -0.638 -0.365 -0.103 RESID 91 (I): 1.243 0.539 0.235 0.947 1.809 0.637 RESID 92 (L): -6.332 0.126 -1.114 -1.556 1.608 -0.321 RESID 93 (G): -4.158 ----- -1.991 -2.010 ----- -4.399 RESID 94 (S): -8.450 -0.083 -1.014 -2.428 0.033 -1.119 RESID 95 (R): 2.162 0.268 -0.628 -1.474 1.471 0.642 RESID 96 (E): 2.768 0.246 0.422 -2.492 2.129 -0.368 RESID 97 (N): -0.954 -0.162 -0.285 -0.859 -1.188 0.219 RESID 98 (Q): -1.004 -0.085 -0.879 0.408 0.213 0.032 RESID 99 (N): 0.331 0.299 -0.041 -0.172 0.680 0.140 RESID 100 (V): 2.038 -0.117 -1.480 0.181 0.947 0.704 RESID 101 (V): -10.196 0.187 1.033 -1.530 -0.629 0.168 RESID 102 (A): 1.239 -0.367 1.071 2.349 -0.426 -0.077 RESID 103 (I): -4.303 -0.243 -0.749 1.489 0.735 -0.371 RESID 104 (N): -0.093 0.230 1.104 0.321 -1.811 -0.419 RESID 105 (V): -4.516 0.097 1.534 -1.736 0.436 0.023 RESID 106 (E): -6.691 -0.211 0.112 -0.143 -0.477 0.051 RESID 107 (S): -5.834 0.448 1.845 -1.350 0.690 -0.221 RESID 108 (G): 6.568 ----- -1.090 -0.552 ----- 0.844 RESID 109 (D): 0.075 0.095 0.227 -2.269 -1.655 0.770 RESID 110 (D): -1.233 -0.122 -0.600 0.078 -0.960 0.582 RESID 111 (G): -0.120 ----- -1.398 -0.118 ----- 0.596 RESID 112 (Q): 0.586 -0.086 1.544 -0.570 -1.812 -0.389 RESID 113 (T): 1.839 0.013 1.355 -0.196 0.974 2.363 RESID 114 (L): -4.735 -0.004 0.028 -0.847 4.852 0.160 RESID 115 (N): -3.204 -0.145 -0.442 0.601 0.471 0.831 RESID 116 (G): 1.090 ----- -0.186 0.230 ----- -0.307 RESID 117 (T): 5.757 -0.103 -1.489 -0.955 -0.055 -0.065 RESID 118 (M): -1.797 -0.236 -1.131 -0.264 -3.581 -0.236 RESID 119 (T): -2.189 -0.243 0.527 -0.007 -0.136 -0.045 RESID 120 (Y): 4.088 -0.038 -0.614 0.960 0.074 1.068 RESID 121 (A): -3.065 -0.271 0.562 0.525 -0.012 0.329 RESID 122 (G): -0.035 ----- -0.105 -0.379 ----- 0.093 RESID 123 (E): 0.736 0.032 -0.151 -0.321 -0.004 0.309 RESID 124 (G): -4.006 ----- ----- 0.281 ----- -0.481 RESID 125 (P): ----- 0.199 1.335 0.042 -0.213 ----- RESID 126 (I): -0.233 0.146 0.562 0.302 1.172 0.608 RESID 127 (G): -1.046 ----- 0.906 1.631 ----- 0.074 RESID 128 (F): -0.796 -0.452 -0.218 0.297 -0.543 -0.231 RESID 129 (K): 3.778 -0.099 0.074 1.170 -1.153 -0.063 RESID 130 (G): 0.780 ----- -0.649 -0.190 ----- 0.480 RESID 131 (T): 0.015 -0.057 -0.362 -0.063 -1.251 0.123 RESID 132 (L): 0.853 -0.028 0.608 1.496 1.102 -0.320 DATA CS_STAT_INFO N RMS: 3.551 ppm Count: 126 Average Difference: 0.984 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 154 Average Difference: -0.018 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 124 Average Difference: 0.034 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 130 Average Difference: 0.209 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 106 Average Difference: -0.045 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.792 ppm Count: 126 Average Difference: -0.016 +/- 0.795 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 123.975 -0.773 RESID 3 (L): HA 5.157 5.157 4.894 0.263 RESID 3 (L): C 175.786 175.786 175.293 0.493 RESID 3 (L): CA 54.284 54.284 54.251 0.033 RESID 3 (L): CB 43.330 43.330 42.953 0.377 RESID 3 (L): H 8.711 8.711 8.546 0.165 RESID 4 (Y): N 120.906 120.906 125.953 -5.047 RESID 4 (Y): HA 5.024 5.024 4.974 0.050 RESID 4 (Y): C 175.953 175.953 174.842 1.111 RESID 4 (Y): CA 56.377 56.377 56.894 -0.517 RESID 4 (Y): CB 41.655 41.655 41.941 -0.286 RESID 4 (Y): H 9.142 9.142 9.670 -0.528 RESID 5 (N): N 120.496 120.496 120.184 0.312 RESID 5 (N): HA 5.116 5.116 4.916 0.200 RESID 5 (N): C 174.953 174.953 173.637 1.316 RESID 5 (N): CA 52.947 52.947 52.780 0.167 RESID 5 (N): CB 38.891 38.891 40.795 -1.904 RESID 5 (N): H 8.787 8.787 9.149 -0.362 RESID 6 (V): N 127.428 127.428 125.112 2.316 RESID 6 (V): HA 4.362 4.362 4.277 0.085 RESID 6 (V): C 174.955 174.955 174.255 0.700 RESID 6 (V): CA 61.433 61.433 61.005 0.428 RESID 6 (V): CB 33.331 33.331 33.760 -0.429 RESID 6 (V): H 8.806 8.806 8.534 0.272 RESID 7 (E): N 124.355 124.355 126.522 -2.167 RESID 7 (E): HA 4.982 4.982 4.808 0.174 RESID 7 (E): C 174.551 174.551 174.814 -0.263 RESID 7 (E): CA 53.789 53.789 54.564 -0.775 RESID 7 (E): CB 34.567 34.567 32.871 1.696 RESID 7 (E): H 8.800 8.800 8.688 0.112 RESID 8 (N): N 116.231 116.231 122.407 -6.176 RESID 8 (N): HA 6.041 6.041 5.515 0.526 RESID 8 (N): C 172.709 172.709 173.609 -0.900 RESID 8 (N): CA 51.617 51.617 52.358 -0.741 RESID 8 (N): CB 45.585 45.585 41.804 3.781 RESID 8 (N): H 9.320 9.320 9.103 0.217 RESID 9 (Q): N 120.762 120.762 124.451 -3.689 RESID 9 (Q): HA 4.174 4.174 4.264 -0.090 RESID 9 (Q): C 173.454 173.454 173.924 -0.470 RESID 9 (Q): CA 53.960 53.960 53.753 0.207 RESID 9 (Q): CB 30.691 30.691 30.745 -0.054 RESID 9 (Q): H 6.887 6.887 8.542 -1.655 RESID 10 (W): N 127.775 127.775 126.286 1.489 RESID 10 (W): HA 4.988 4.988 4.985 0.003 RESID 10 (W): C 175.281 175.281 177.113 -1.832 RESID 10 (W): CA 56.293 56.293 55.889 0.404 RESID 10 (W): CB 29.742 29.742 30.224 -0.481 RESID 10 (W): H 8.518 8.518 7.626 0.892 RESID 11 (G): N 107.838 107.838 108.703 -0.865 RESID 11 (G): C 174.733 174.733 174.236 0.497 RESID 11 (G): CA 44.836 44.836 45.450 -0.614 RESID 11 (G): H 8.461 8.461 8.752 -0.291 RESID 12 (G): N 109.696 109.696 107.170 2.526 RESID 12 (G): C 174.133 174.133 173.721 0.412 RESID 12 (G): CA 43.789 43.789 44.675 -0.886 RESID 12 (G): H 8.138 8.138 7.688 0.450 RESID 13 (S): N 111.308 111.308 115.254 -3.946 RESID 13 (S): HA 4.092 4.092 4.532 -0.440 RESID 13 (S): C 175.622 175.622 175.562 0.060 RESID 13 (S): CA 60.494 60.494 59.203 1.291 RESID 13 (S): CB 63.028 63.028 63.594 -0.566 RESID 13 (S): H 8.215 8.215 8.529 -0.314 RESID 14 (S): N 115.290 115.290 113.730 1.560 RESID 14 (S): HA 4.566 4.566 4.354 0.212 RESID 14 (S): C 173.532 173.532 174.074 -0.542 RESID 14 (S): CA 57.317 57.317 58.351 -1.034 RESID 14 (S): CB 63.230 63.230 63.085 0.145 RESID 14 (S): H 8.213 8.213 7.732 0.481 RESID 15 (A): N 126.470 126.470 125.866 0.604 RESID 15 (A): HA 4.403 4.403 4.524 -0.121 RESID 15 (A): CA 50.464 50.464 49.726 0.738 RESID 15 (A): CB 18.229 18.229 18.444 -0.215 RESID 15 (A): H 7.308 7.308 7.350 -0.042 RESID 16 (P): HA 4.409 4.409 4.245 0.164 RESID 16 (P): C 175.627 175.627 175.613 0.014 RESID 16 (P): CA 62.392 62.392 62.279 0.113 RESID 16 (P): CB 32.137 32.137 32.574 -0.437 RESID 17 (W): N 120.228 120.228 119.602 0.626 RESID 17 (W): HA 4.318 4.318 4.401 -0.083 RESID 17 (W): C 175.951 175.951 175.862 0.089 RESID 17 (W): CA 56.915 56.915 56.692 0.223 RESID 17 (W): CB 29.409 29.409 30.169 -0.760 RESID 17 (W): H 8.380 8.380 8.139 0.241 RESID 18 (N): N 120.663 120.663 122.959 -2.296 RESID 18 (N): HA 5.086 5.086 4.962 0.124 RESID 18 (N): C 174.793 174.793 174.180 0.613 RESID 18 (N): CA 51.601 51.601 51.977 -0.376 RESID 18 (N): CB 42.648 42.648 40.416 2.232 RESID 18 (N): H 9.094 9.094 8.603 0.491 RESID 19 (E): N 122.202 122.202 125.839 -3.637 RESID 19 (E): HA 4.139 4.139 4.453 -0.314 RESID 19 (E): C 176.869 176.869 176.961 -0.092 RESID 19 (E): CA 58.600 58.600 57.025 1.575 RESID 19 (E): CB 29.382 29.382 29.988 -0.605 RESID 19 (E): H 9.013 9.013 9.006 0.007 RESID 20 (G): N 112.893 112.893 115.301 -2.408 RESID 20 (G): C 174.878 174.878 173.074 1.804 RESID 20 (G): CA 44.995 44.995 44.851 0.144 RESID 20 (G): H 8.926 8.926 8.410 0.516 RESID 21 (G): N 110.354 110.354 107.611 2.743 RESID 21 (G): C 171.623 171.623 171.865 -0.242 RESID 21 (G): CA 44.398 44.398 45.721 -1.323 RESID 21 (G): H 8.258 8.258 7.496 0.762 RESID 22 (Q): N 117.541 117.541 117.024 0.517 RESID 22 (Q): HA 5.677 5.677 4.928 0.749 RESID 22 (Q): C 175.957 175.957 174.300 1.657 RESID 22 (Q): CA 54.944 54.944 54.977 -0.033 RESID 22 (Q): CB 31.085 31.085 32.408 -1.323 RESID 22 (Q): H 8.564 8.564 8.255 0.308 RESID 23 (W): N 127.208 127.208 121.359 5.849 RESID 23 (W): HA 5.199 5.199 5.194 0.005 RESID 23 (W): CA 54.531 54.531 54.201 0.330 RESID 23 (W): CB 31.683 31.683 33.398 -1.715 RESID 23 (W): H 9.347 9.347 9.216 0.131 RESID 24 (E): N 123.504 123.504 121.483 2.021 RESID 24 (E): HA 5.508 5.508 5.282 0.226 RESID 24 (E): C 174.222 174.222 175.276 -1.054 RESID 24 (E): CA 55.591 55.591 55.192 0.399 RESID 24 (E): CB 30.615 30.615 32.653 -2.038 RESID 24 (E): H 9.296 9.296 8.670 0.626 RESID 25 (I): N 123.447 123.447 126.858 -3.411 RESID 25 (I): HA 3.436 3.436 3.633 -0.197 RESID 25 (I): C 175.790 175.790 174.503 1.287 RESID 25 (I): CA 59.627 59.627 60.031 -0.404 RESID 25 (I): CB 40.952 40.952 40.484 0.468 RESID 25 (I): H 8.635 8.635 8.932 -0.297 RESID 26 (G): N 111.544 111.544 113.835 -2.291 RESID 26 (G): C 172.122 172.122 175.033 -2.911 RESID 26 (G): CA 44.078 44.078 44.546 -0.468 RESID 26 (G): H 3.381 3.381 7.162 -3.781 RESID 27 (S): N 112.279 112.279 115.816 -3.537 RESID 27 (S): HA 4.876 4.876 4.125 0.751 RESID 27 (S): C 174.113 174.113 175.283 -1.170 RESID 27 (S): CA 56.954 56.954 60.565 -3.611 RESID 27 (S): CB 64.554 64.554 63.795 0.759 RESID 27 (S): H 8.212 8.212 8.340 -0.128 RESID 28 (R): N 120.872 120.872 122.071 -1.199 RESID 28 (R): HA 4.763 4.763 4.466 0.297 RESID 28 (R): C 176.119 176.119 176.891 -0.772 RESID 28 (R): CA 55.117 55.117 56.384 -1.267 RESID 28 (R): CB 31.830 31.830 30.458 1.372 RESID 28 (R): H 7.849 7.849 8.479 -0.630 RESID 29 (S): N 118.985 118.985 122.193 -3.208 RESID 29 (S): HA 4.192 4.192 4.351 -0.159 RESID 29 (S): C 174.622 174.622 174.422 0.200 RESID 29 (S): CA 60.072 60.072 59.892 0.180 RESID 29 (S): CB 62.876 62.876 63.153 -0.277 RESID 29 (S): H 8.892 8.892 8.993 -0.101 RESID 30 (D): N 117.632 117.632 119.318 -1.686 RESID 30 (D): HA 4.618 4.618 4.516 0.102 RESID 30 (D): C 175.101 175.101 175.845 -0.744 RESID 30 (D): CA 53.052 53.052 55.566 -2.514 RESID 30 (D): CB 40.523 40.523 41.213 -0.690 RESID 30 (D): H 8.441 8.441 8.091 0.350 RESID 31 (Q): N 118.273 118.273 118.784 -0.511 RESID 31 (Q): HA 4.485 4.485 4.526 -0.041 RESID 31 (Q): C 173.453 173.453 174.210 -0.757 RESID 31 (Q): CA 54.868 54.868 54.795 0.073 RESID 31 (Q): CB 33.249 33.249 30.270 2.979 RESID 31 (Q): H 7.029 7.029 7.522 -0.493 RESID 32 (N): N 120.865 120.865 120.818 0.047 RESID 32 (N): HA 5.120 5.120 4.997 0.123 RESID 32 (N): C 175.198 175.198 174.701 0.497 RESID 32 (N): CA 51.869 51.869 52.183 -0.314 RESID 32 (N): CB 39.630 39.630 40.133 -0.503 RESID 32 (N): H 8.713 8.713 8.712 0.001 RESID 33 (V): N 122.111 122.111 121.729 0.382 RESID 33 (V): HA 3.705 3.705 4.131 -0.426 RESID 33 (V): C 174.950 174.950 175.799 -0.849 RESID 33 (V): CA 63.847 63.847 62.387 1.460 RESID 33 (V): CB 32.350 32.350 32.081 0.269 RESID 33 (V): H 8.542 8.542 8.821 -0.279 RESID 34 (V): N 113.282 113.282 118.516 -5.234 RESID 34 (V): HA 4.645 4.645 4.437 0.208 RESID 34 (V): C 175.574 175.574 174.636 0.938 RESID 34 (V): CA 59.974 59.974 60.994 -1.020 RESID 34 (V): CB 33.029 33.029 32.753 0.276 RESID 34 (V): H 8.744 8.744 8.564 0.180 RESID 35 (A): N 122.102 122.102 122.191 -0.089 RESID 35 (A): HA 4.803 4.803 5.243 -0.440 RESID 35 (A): C 175.947 175.947 174.958 0.989 RESID 35 (A): CA 53.250 53.250 51.122 2.128 RESID 35 (A): CB 21.628 21.628 22.434 -0.806 RESID 35 (A): H 7.677 7.677 7.845 -0.168 RESID 36 (I): N 118.005 118.005 122.319 -4.314 RESID 36 (I): HA 4.028 4.028 4.256 -0.228 RESID 36 (I): C 173.116 173.116 173.819 -0.703 RESID 36 (I): CA 62.182 62.182 61.084 1.098 RESID 36 (I): CB 42.485 42.485 41.586 0.899 RESID 36 (I): H 8.126 8.126 8.996 -0.870 RESID 37 (N): N 125.632 125.632 126.547 -0.915 RESID 37 (N): HA 5.681 5.681 5.721 -0.040 RESID 37 (N): C 174.854 174.854 173.518 1.336 RESID 37 (N): CA 52.530 52.530 52.153 0.377 RESID 37 (N): CB 38.853 38.853 41.401 -2.548 RESID 37 (N): H 8.577 8.577 8.861 -0.284 RESID 38 (V): N 114.223 114.223 118.755 -4.532 RESID 38 (V): HA 5.203 5.203 4.995 0.208 RESID 38 (V): C 174.854 174.854 173.391 1.463 RESID 38 (V): CA 57.980 57.980 59.837 -1.857 RESID 38 (V): CB 36.044 36.044 35.241 0.803 RESID 38 (V): H 8.874 8.874 8.739 0.135 RESID 39 (E): N 118.277 118.277 123.052 -4.775 RESID 39 (E): HA 5.082 5.082 5.183 -0.101 RESID 39 (E): C 174.548 174.548 175.598 -1.050 RESID 39 (E): CA 54.993 54.993 54.304 0.688 RESID 39 (E): CB 33.578 33.578 34.162 -0.584 RESID 39 (E): H 8.761 8.761 9.275 -0.514 RESID 40 (S): N 114.960 114.960 121.884 -6.924 RESID 40 (S): HA 5.265 5.265 5.341 -0.076 RESID 40 (S): C 175.783 175.783 175.028 0.755 RESID 40 (S): CA 55.880 55.880 57.510 -1.630 RESID 40 (S): CB 65.911 65.911 64.063 1.848 RESID 40 (S): H 8.500 8.500 8.667 -0.167 RESID 41 (G): N 117.567 117.567 110.096 7.471 RESID 41 (G): C 174.119 174.119 174.323 -0.204 RESID 41 (G): CA 44.688 44.688 45.377 -0.689 RESID 41 (G): H 9.533 9.533 9.030 0.503 RESID 42 (D): N 122.141 122.141 121.880 0.261 RESID 42 (D): HA 4.800 4.800 4.907 -0.107 RESID 42 (D): C 176.121 176.121 175.429 0.692 RESID 42 (D): CA 52.146 52.146 52.758 -0.612 RESID 42 (D): CB 39.354 39.354 41.458 -2.104 RESID 42 (D): H 8.644 8.644 8.002 0.642 RESID 43 (D): N 116.025 116.025 125.366 -9.341 RESID 43 (D): HA 4.229 4.229 4.339 -0.110 RESID 43 (D): C 176.018 176.018 176.129 -0.111 RESID 43 (D): CA 55.249 55.249 55.324 -0.075 RESID 43 (D): CB 38.559 38.559 39.575 -1.016 RESID 43 (D): H 9.111 9.111 8.947 0.164 RESID 44 (G): N 104.263 104.263 102.485 1.778 RESID 44 (G): C 173.922 173.922 175.495 -1.573 RESID 44 (G): CA 45.301 45.301 45.747 -0.446 RESID 44 (G): H 9.063 9.063 8.142 0.921 RESID 45 (Q): N 121.691 121.691 119.212 2.479 RESID 45 (Q): HA 4.086 4.086 4.190 -0.104 RESID 45 (Q): C 176.284 176.284 175.126 1.158 RESID 45 (Q): CA 58.118 58.118 58.313 -0.195 RESID 45 (Q): CB 27.674 27.674 29.718 -2.044 RESID 45 (Q): H 7.356 7.356 8.376 -1.020 RESID 46 (T): N 111.843 111.843 111.639 0.204 RESID 46 (T): HA 5.355 5.355 5.352 0.003 RESID 46 (T): C 174.451 174.451 173.429 1.022 RESID 46 (T): CA 59.644 59.644 60.202 -0.558 RESID 46 (T): CB 72.714 72.714 69.737 2.976 RESID 46 (T): H 10.123 10.123 7.496 2.627 RESID 47 (L): N 119.302 119.302 127.983 -8.681 RESID 47 (L): HA 4.807 4.807 4.452 0.355 RESID 47 (L): C 175.487 175.487 175.491 -0.004 RESID 47 (L): CA 53.070 53.070 54.488 -1.418 RESID 47 (L): CB 48.003 48.003 42.585 5.418 RESID 47 (L): H 8.364 8.364 8.573 -0.209 RESID 48 (N): N 116.844 116.844 121.081 -4.237 RESID 48 (N): HA 5.729 5.729 5.919 -0.190 RESID 48 (N): C 174.460 174.460 174.891 -0.431 RESID 48 (N): CA 52.739 52.739 52.124 0.615 RESID 48 (N): CB 43.413 43.413 42.490 0.923 RESID 48 (N): H 8.748 8.748 8.961 -0.213 RESID 49 (G): N 109.417 109.417 110.191 -0.774 RESID 49 (G): C 172.126 172.126 172.191 -0.065 RESID 49 (G): CA 46.491 46.491 46.316 0.175 RESID 49 (G): H 8.744 8.744 8.913 -0.169 RESID 50 (T): N 119.162 119.162 117.465 1.697 RESID 50 (T): HA 5.556 5.556 5.371 0.185 RESID 50 (T): C 171.790 171.790 172.712 -0.922 RESID 50 (T): CA 59.371 59.371 62.188 -2.817 RESID 50 (T): CB 72.799 72.799 71.907 0.892 RESID 50 (T): H 8.799 8.799 8.883 -0.084 RESID 51 (M): N 115.232 115.232 126.685 -11.453 RESID 51 (M): HA 4.886 4.886 5.028 -0.142 RESID 51 (M): C 172.708 172.708 173.609 -0.901 RESID 51 (M): CA 54.722 54.722 53.802 0.920 RESID 51 (M): CB 34.557 34.557 37.295 -2.738 RESID 51 (M): H 9.062 9.062 9.396 -0.334 RESID 52 (T): N 113.697 113.697 123.259 -9.562 RESID 52 (T): HA 4.682 4.682 4.803 -0.121 RESID 52 (T): C 173.952 173.952 173.496 0.456 RESID 52 (T): CA 61.395 61.395 61.260 0.135 RESID 52 (T): CB 71.734 71.734 71.078 0.656 RESID 52 (T): H 8.685 8.685 8.757 -0.072 RESID 53 (Y): N 129.086 129.086 125.110 3.976 RESID 53 (Y): HA 4.800 4.800 4.708 0.092 RESID 53 (Y): C 175.214 175.214 176.361 -1.147 RESID 53 (Y): CA 58.881 58.881 58.406 0.475 RESID 53 (Y): CB 40.512 40.512 39.602 0.910 RESID 53 (Y): H 10.112 10.112 8.785 1.327 RESID 54 (A): N 119.947 119.947 123.720 -3.773 RESID 54 (A): HA 4.002 4.002 4.236 -0.234 RESID 54 (A): C 178.285 178.285 178.044 0.241 RESID 54 (A): CA 53.971 53.971 53.494 0.477 RESID 54 (A): CB 18.717 18.717 18.035 0.682 RESID 54 (A): H 8.704 8.704 8.607 0.097 RESID 55 (G): N 110.940 110.940 111.623 -0.683 RESID 55 (G): C 173.903 173.903 174.348 -0.445 RESID 55 (G): CA 45.016 45.016 45.487 -0.471 RESID 55 (G): H 8.745 8.745 8.606 0.139 RESID 56 (E): N 120.073 120.073 120.336 -0.263 RESID 56 (E): HA 4.709 4.709 4.656 0.053 RESID 56 (E): C 175.906 175.906 176.452 -0.546 RESID 56 (E): CA 54.423 54.423 54.518 -0.095 RESID 56 (E): CB 32.824 32.824 32.249 0.575 RESID 56 (E): H 8.039 8.039 7.964 0.075 RESID 57 (G): N 105.298 105.298 108.637 -3.339 RESID 57 (G): CA 43.802 43.802 43.709 0.093 RESID 57 (G): H 7.937 7.937 8.398 -0.461 RESID 58 (P): HA 4.934 4.934 4.620 0.314 RESID 58 (P): C 177.785 177.785 176.399 1.386 RESID 58 (P): CA 63.132 63.132 62.955 0.177 RESID 58 (P): CB 31.840 31.840 32.480 -0.640 RESID 59 (I): N 117.386 117.386 116.648 0.738 RESID 59 (I): HA 4.988 4.988 4.731 0.257 RESID 59 (I): C 175.688 175.688 175.101 0.587 RESID 59 (I): CA 59.543 59.543 59.143 0.400 RESID 59 (I): CB 42.288 42.288 41.411 0.877 RESID 59 (I): H 9.600 9.600 8.852 0.748 RESID 60 (G): N 107.164 107.164 107.993 -0.829 RESID 60 (G): C 173.787 173.787 172.582 1.205 RESID 60 (G): CA 46.235 46.235 44.526 1.709 RESID 60 (G): H 8.957 8.957 8.573 0.384 RESID 61 (F): N 124.597 124.597 126.519 -1.922 RESID 61 (F): HA 5.223 5.223 5.059 0.164 RESID 61 (F): C 173.126 173.126 173.281 -0.155 RESID 61 (F): CA 56.861 56.861 56.871 -0.010 RESID 61 (F): CB 43.217 43.217 42.959 0.258 RESID 61 (F): H 8.788 8.788 9.164 -0.376 RESID 62 (R): N 129.706 129.706 127.905 1.801 RESID 62 (R): HA 5.132 5.132 5.484 -0.352 RESID 62 (R): C 172.456 172.456 173.099 -0.643 RESID 62 (R): CA 54.954 54.954 53.790 1.164 RESID 62 (R): CB 32.870 32.870 34.307 -1.437 RESID 62 (R): H 8.405 8.405 8.407 -0.002 RESID 63 (A): N 122.744 122.744 129.438 -6.694 RESID 63 (A): HA 5.345 5.345 5.222 0.123 RESID 63 (A): C 176.120 176.120 175.741 0.379 RESID 63 (A): CA 49.919 49.919 50.072 -0.153 RESID 63 (A): CB 24.773 24.773 22.570 2.203 RESID 63 (A): H 8.628 8.628 8.774 -0.146 RESID 64 (T): N 116.855 116.855 120.538 -3.683 RESID 64 (T): HA 4.848 4.848 5.101 -0.253 RESID 64 (T): C 172.957 172.957 174.090 -1.133 RESID 64 (T): CA 61.211 61.211 61.058 0.153 RESID 64 (T): CB 71.064 71.064 70.854 0.210 RESID 64 (T): H 8.315 8.315 8.990 -0.675 RESID 65 (L): N 129.360 129.360 129.511 -0.151 RESID 65 (L): HA 3.362 3.362 3.559 -0.197 RESID 65 (L): C 176.459 176.459 175.588 0.871 RESID 65 (L): CA 55.687 55.687 55.813 -0.126 RESID 65 (L): CB 41.711 41.711 41.686 0.025 RESID 65 (L): H 8.877 8.877 8.970 -0.093 RESID 66 (L): N 128.683 128.683 127.375 1.308 RESID 66 (L): HA 4.376 4.376 4.269 0.107 RESID 66 (L): C 177.621 177.621 177.591 0.030 RESID 66 (L): CA 54.700 54.700 56.070 -1.370 RESID 66 (L): CB 42.302 42.302 42.592 -0.290 RESID 66 (L): H 9.320 9.320 8.801 0.519 RESID 67 (G): N 105.361 105.361 105.602 -0.241 RESID 67 (G): C 173.618 173.618 173.817 -0.199 RESID 67 (G): CA 43.367 43.367 45.564 -2.197 RESID 67 (G): H 6.639 6.639 7.590 -0.951 RESID 68 (N): N 121.848 121.848 116.253 5.595 RESID 68 (N): HA 4.331 4.331 4.721 -0.390 RESID 68 (N): C 174.316 174.316 174.799 -0.483 RESID 68 (N): CA 54.552 54.552 53.456 1.097 RESID 68 (N): CB 37.165 37.165 39.050 -1.885 RESID 68 (N): H 9.236 9.236 7.975 1.261 RESID 69 (N): N 109.509 109.509 118.322 -8.813 RESID 69 (N): HA 4.080 4.080 4.671 -0.591 RESID 69 (N): C 171.456 171.456 175.604 -4.148 RESID 69 (N): CA 55.750 55.750 55.216 0.534 RESID 69 (N): CB 37.306 37.306 38.825 -1.519 RESID 69 (N): H 8.651 8.651 8.407 0.244 RESID 70 (S): N 113.479 113.479 113.833 -0.354 RESID 70 (S): HA 5.437 5.437 4.806 0.631 RESID 70 (S): C 173.750 173.750 173.069 0.681 RESID 70 (S): CA 57.139 57.139 58.812 -1.673 RESID 70 (S): CB 63.818 63.818 63.780 0.038 RESID 70 (S): H 7.693 7.693 7.773 -0.080 RESID 71 (Y): N 123.132 123.132 126.178 -3.046 RESID 71 (Y): HA 5.143 5.143 5.001 0.142 RESID 71 (Y): CA 56.648 56.648 56.752 -0.104 RESID 71 (Y): CB 42.445 42.445 43.041 -0.597 RESID 71 (Y): H 9.326 9.326 9.605 -0.279 RESID 72 (E): N 122.396 122.396 122.726 -0.330 RESID 72 (E): HA 4.806 4.806 5.046 -0.240 RESID 72 (E): C 175.698 175.698 174.781 0.917 RESID 72 (E): CA 55.167 55.167 54.823 0.344 RESID 72 (E): CB 30.184 30.184 32.568 -2.384 RESID 72 (E): H 8.624 8.624 9.228 -0.604 RESID 73 (V): N 128.513 128.513 126.871 1.642 RESID 73 (V): HA 4.199 4.199 4.478 -0.279 RESID 73 (V): C 175.369 175.369 174.656 0.713 RESID 73 (V): CA 61.480 61.480 60.426 1.054 RESID 73 (V): CB 33.333 33.333 33.340 -0.007 RESID 73 (V): H 8.564 8.564 9.192 -0.628 RESID 74 (E): N 124.842 124.842 125.392 -0.550 RESID 74 (E): HA 5.087 5.087 5.059 0.028 RESID 74 (E): C 174.415 174.415 174.756 -0.341 RESID 74 (E): CA 54.337 54.337 54.874 -0.537 RESID 74 (E): CB 35.157 35.157 33.055 2.102 RESID 74 (E): H 9.011 9.011 9.007 0.004 RESID 75 (N): N 116.136 116.136 122.154 -6.018 RESID 75 (N): HA 6.139 6.139 5.695 0.444 RESID 75 (N): C 172.703 172.703 173.627 -0.924 RESID 75 (N): CA 51.825 51.825 52.379 -0.554 RESID 75 (N): CB 45.896 45.896 42.454 3.442 RESID 75 (N): H 9.424 9.424 8.889 0.535 RESID 76 (Q): N 120.762 120.762 122.264 -1.502 RESID 76 (Q): HA 4.040 4.040 4.449 -0.409 RESID 76 (Q): C 173.113 173.113 174.027 -0.914 RESID 76 (Q): CA 54.223 54.223 54.208 0.015 RESID 76 (Q): CB 30.348 30.348 30.942 -0.594 RESID 76 (Q): H 7.106 7.106 8.615 -1.509 RESID 77 (W): N 125.598 125.598 124.229 1.369 RESID 77 (W): HA 5.152 5.152 5.089 0.063 RESID 77 (W): C 175.502 175.502 175.777 -0.275 RESID 77 (W): CA 55.764 55.764 56.786 -1.022 RESID 77 (W): CB 29.999 29.999 30.801 -0.802 RESID 77 (W): H 8.181 8.181 8.075 0.106 RESID 78 (G): N 107.901 107.901 108.587 -0.686 RESID 78 (G): C 174.611 174.611 173.947 0.664 RESID 78 (G): CA 44.902 44.902 45.444 -0.542 RESID 78 (G): H 8.778 8.778 8.932 -0.154 RESID 79 (G): N 109.844 109.844 108.096 1.748 RESID 79 (G): C 173.782 173.782 173.933 -0.151 RESID 79 (G): CA 43.793 43.793 44.517 -0.724 RESID 79 (G): H 8.198 8.198 7.615 0.583 RESID 80 (D): N 115.837 115.837 120.224 -4.387 RESID 80 (D): HA 4.241 4.241 4.331 -0.090 RESID 80 (D): C 177.285 177.285 176.826 0.459 RESID 80 (D): CA 56.183 56.183 56.227 -0.044 RESID 80 (D): CB 40.523 40.523 40.898 -0.375 RESID 80 (D): H 8.132 8.132 8.713 -0.581 RESID 81 (S): N 112.690 112.690 114.697 -2.007 RESID 81 (S): HA 4.513 4.513 4.402 0.111 RESID 81 (S): C 173.684 173.684 173.874 -0.190 RESID 81 (S): CA 57.232 57.232 58.278 -1.046 RESID 81 (S): CB 63.170 63.170 63.304 -0.134 RESID 81 (S): H 8.179 8.179 8.082 0.097 RESID 82 (A): N 126.310 126.310 125.317 0.993 RESID 82 (A): HA 4.403 4.403 4.430 -0.027 RESID 82 (A): CA 50.466 50.466 49.750 0.716 RESID 82 (A): CB 18.198 18.198 18.576 -0.378 RESID 82 (A): H 7.274 7.274 7.263 0.011 RESID 83 (P): HA 4.373 4.373 4.245 0.128 RESID 83 (P): C 175.378 175.378 175.332 0.046 RESID 83 (P): CA 62.327 62.327 62.206 0.121 RESID 83 (P): CB 32.164 32.164 32.515 -0.351 RESID 84 (W): N 120.106 120.106 116.956 3.150 RESID 84 (W): HA 4.271 4.271 4.382 -0.111 RESID 84 (W): C 176.358 176.358 175.953 0.405 RESID 84 (W): CA 56.946 56.946 56.939 0.007 RESID 84 (W): CB 29.716 29.716 30.759 -1.043 RESID 84 (W): H 8.329 8.329 7.999 0.330 RESID 85 (H): N 118.543 118.543 120.466 -1.923 RESID 85 (H): HA 4.918 4.918 4.919 -0.001 RESID 85 (H): C 174.950 174.950 174.934 0.016 RESID 85 (H): CA 53.469 53.469 55.025 -1.556 RESID 85 (H): CB 31.673 31.673 33.255 -1.582 RESID 85 (H): H 9.204 9.204 8.959 0.245 RESID 86 (S): N 117.803 117.803 116.654 1.149 RESID 86 (S): HA 4.412 4.412 4.221 0.191 RESID 86 (S): C 175.691 175.691 174.453 1.238 RESID 86 (S): CA 60.257 60.257 58.947 1.310 RESID 86 (S): CB 63.015 63.015 63.490 -0.475 RESID 86 (S): H 9.168 9.168 8.798 0.370 RESID 87 (G): N 115.773 115.773 112.459 3.314 RESID 87 (G): C 174.288 174.288 174.151 0.137 RESID 87 (G): CA 44.701 44.701 44.899 -0.198 RESID 87 (G): H 9.284 9.284 8.826 0.458 RESID 88 (G): N 109.162 109.162 109.138 0.024 RESID 88 (G): C 171.120 171.120 171.921 -0.801 RESID 88 (G): CA 44.594 44.594 45.394 -0.800 RESID 88 (G): H 8.054 8.054 8.067 -0.013 RESID 89 (N): N 117.048 117.048 120.049 -3.001 RESID 89 (N): HA 6.038 6.038 5.832 0.206 RESID 89 (N): C 175.287 175.287 174.433 0.854 RESID 89 (N): CA 51.865 51.865 53.540 -1.675 RESID 89 (N): CB 39.605 39.605 41.179 -1.574 RESID 89 (N): H 8.516 8.516 8.232 0.284 RESID 90 (W): N 125.844 125.844 121.643 4.201 RESID 90 (W): HA 5.253 5.253 5.134 0.119 RESID 90 (W): C 175.278 175.278 174.785 0.493 RESID 90 (W): CA 54.268 54.268 55.176 -0.908 RESID 90 (W): CB 31.958 31.958 32.829 -0.871 RESID 90 (W): H 9.282 9.282 9.346 -0.064 RESID 91 (I): N 123.134 123.134 121.272 1.862 RESID 91 (I): HA 5.446 5.446 5.065 0.381 RESID 91 (I): C 175.489 175.489 175.169 0.320 RESID 91 (I): CA 60.826 60.826 59.996 0.830 RESID 91 (I): CB 39.676 39.676 37.999 1.677 RESID 91 (I): H 9.318 9.318 8.734 0.584 RESID 92 (L): N 123.452 123.452 128.013 -4.561 RESID 92 (L): HA 3.942 3.942 3.701 0.241 RESID 92 (L): C 173.620 173.620 174.675 -1.055 RESID 92 (L): CA 52.256 52.256 53.402 -1.146 RESID 92 (L): CB 43.508 43.508 40.826 2.682 RESID 92 (L): H 8.463 8.463 8.861 -0.398 RESID 93 (G): N 103.987 103.987 108.130 -4.143 RESID 93 (G): C 172.284 172.284 174.112 -1.828 RESID 93 (G): CA 43.500 43.500 46.050 -2.550 RESID 93 (G): H 2.937 2.937 7.616 -4.679 RESID 94 (S): N 110.274 110.274 114.039 -3.765 RESID 94 (S): HA 4.711 4.711 4.334 0.377 RESID 94 (S): C 174.784 174.784 173.769 1.015 RESID 94 (S): CA 56.555 56.555 60.116 -3.561 RESID 94 (S): CB 65.051 65.051 62.827 2.224 RESID 94 (S): H 7.919 7.919 8.850 -0.931 RESID 95 (R): N 123.020 123.020 119.248 3.772 RESID 95 (R): HA 4.672 4.672 4.609 0.063 RESID 95 (R): C 176.120 176.120 175.505 0.615 RESID 95 (R): CA 55.374 55.374 53.988 1.386 RESID 95 (R): CB 31.848 31.848 32.623 -0.775 RESID 95 (R): H 9.148 9.148 7.330 1.818 RESID 96 (E): N 120.357 120.357 123.105 -2.748 RESID 96 (E): HA 4.282 4.282 4.235 0.047 RESID 96 (E): C 176.278 176.278 176.680 -0.402 RESID 96 (E): CA 56.530 56.530 58.694 -2.164 RESID 96 (E): CB 30.153 30.153 30.172 -0.019 RESID 96 (E): H 8.610 8.610 8.866 -0.256 RESID 97 (N): N 117.678 117.678 113.579 4.099 RESID 97 (N): HA 4.612 4.612 4.786 -0.174 RESID 97 (N): C 173.949 173.949 173.810 0.139 RESID 97 (N): CA 53.015 53.015 52.670 0.345 RESID 97 (N): CB 38.166 38.166 39.025 -0.859 RESID 97 (N): H 8.533 8.533 8.134 0.399 RESID 98 (Q): N 118.592 118.592 119.024 -0.432 RESID 98 (Q): HA 4.360 4.360 4.561 -0.201 RESID 98 (Q): C 173.116 173.116 173.795 -0.679 RESID 98 (Q): CA 55.628 55.628 55.153 0.475 RESID 98 (Q): CB 30.869 30.869 31.617 -0.748 RESID 98 (Q): H 7.663 7.663 7.564 0.099 RESID 99 (N): N 122.855 122.855 120.238 2.617 RESID 99 (N): HA 5.135 5.135 5.133 0.002 RESID 99 (N): C 175.287 175.287 174.874 0.413 RESID 99 (N): CA 52.990 52.990 52.038 0.952 RESID 99 (N): CB 40.491 40.491 41.351 -0.860 RESID 99 (N): H 8.759 8.759 8.625 0.134 RESID 100 (V): N 121.385 121.385 115.257 6.128 RESID 100 (V): HA 3.748 3.748 4.043 -0.295 RESID 100 (V): C 174.956 174.956 175.864 -0.908 RESID 100 (V): CA 63.843 63.843 62.724 1.119 RESID 100 (V): CB 32.443 32.443 31.650 0.793 RESID 100 (V): H 8.717 8.717 7.900 0.817 RESID 101 (V): N 112.736 112.736 117.538 -4.802 RESID 101 (V): HA 4.645 4.645 4.489 0.156 RESID 101 (V): C 175.577 175.577 174.706 0.871 RESID 101 (V): CA 59.963 59.963 61.457 -1.494 RESID 101 (V): CB 33.041 33.041 33.517 -0.476 RESID 101 (V): H 8.802 8.802 8.729 0.073 RESID 102 (A): N 122.104 122.104 121.429 0.675 RESID 102 (A): HA 4.807 4.807 5.178 -0.371 RESID 102 (A): C 176.046 176.046 174.834 1.212 RESID 102 (A): CA 53.254 53.254 50.999 2.255 RESID 102 (A): CB 21.625 21.625 22.140 -0.515 RESID 102 (A): H 7.677 7.677 7.685 -0.008 RESID 103 (I): N 118.218 118.218 122.415 -4.197 RESID 103 (I): HA 4.027 4.027 4.317 -0.290 RESID 103 (I): C 173.118 173.118 173.844 -0.726 RESID 103 (I): CA 62.227 62.227 60.438 1.789 RESID 103 (I): CB 42.471 42.471 41.346 1.125 RESID 103 (I): H 8.102 8.102 8.533 -0.431 RESID 104 (N): N 125.938 125.938 126.774 -0.836 RESID 104 (N): HA 5.686 5.686 5.437 0.249 RESID 104 (N): C 174.870 174.870 173.587 1.283 RESID 104 (N): CA 52.553 52.553 52.238 0.315 RESID 104 (N): CB 38.852 38.852 40.517 -1.665 RESID 104 (N): H 8.668 8.668 8.863 -0.195 RESID 105 (V): N 114.631 114.631 120.106 -5.475 RESID 105 (V): HA 5.205 5.205 5.143 0.062 RESID 105 (V): C 174.788 174.788 173.691 1.097 RESID 105 (V): CA 57.979 57.979 60.271 -2.292 RESID 105 (V): CB 36.040 36.040 34.820 1.220 RESID 105 (V): H 8.933 8.933 8.921 0.012 RESID 106 (E): N 118.347 118.347 123.722 -5.375 RESID 106 (E): HA 5.080 5.080 5.363 -0.283 RESID 106 (E): C 174.777 174.777 174.812 -0.035 RESID 106 (E): CA 54.967 54.967 55.039 -0.072 RESID 106 (E): CB 33.643 33.643 34.664 -1.021 RESID 106 (E): H 8.814 8.814 9.028 -0.214 RESID 107 (S): N 115.335 115.335 116.787 -1.452 RESID 107 (S): HA 5.266 5.266 4.843 0.423 RESID 107 (S): C 175.787 175.787 175.310 0.477 RESID 107 (S): CA 55.888 55.888 56.567 -0.679 RESID 107 (S): CB 65.921 65.921 64.814 1.107 RESID 107 (S): H 8.576 8.576 8.400 0.176 RESID 108 (G): N 117.567 117.567 112.484 5.083 RESID 108 (G): C 173.959 173.959 174.491 -0.532 RESID 108 (G): CA 44.677 44.677 45.069 -0.392 RESID 108 (G): H 9.532 9.532 8.721 0.811 RESID 109 (D): N 122.108 122.108 121.502 0.606 RESID 109 (D): HA 4.801 4.801 4.801 -0.000 RESID 109 (D): C 176.203 176.203 175.497 0.706 RESID 109 (D): CA 52.134 52.134 53.151 -1.017 RESID 109 (D): CB 39.342 39.342 42.340 -2.998 RESID 109 (D): H 8.605 8.605 7.750 0.855 RESID 110 (D): N 116.197 116.197 117.561 -1.364 RESID 110 (D): HA 4.222 4.222 4.548 -0.326 RESID 110 (D): C 175.951 175.951 176.377 -0.426 RESID 110 (D): CA 55.198 55.198 53.477 1.721 RESID 110 (D): CB 38.630 38.630 40.301 -1.671 RESID 110 (D): H 9.087 9.087 8.490 0.597 RESID 111 (G): N 103.841 103.841 107.714 -3.873 RESID 111 (G): C 173.924 173.924 175.091 -1.167 RESID 111 (G): CA 45.163 45.163 45.132 0.031 RESID 111 (G): H 8.930 8.930 7.877 1.053 RESID 112 (Q): N 121.626 121.626 118.971 2.655 RESID 112 (Q): HA 4.070 4.070 4.068 0.002 RESID 112 (Q): C 176.431 176.431 175.499 0.932 RESID 112 (Q): CA 58.273 58.273 58.440 -0.167 RESID 112 (Q): CB 27.693 27.693 29.385 -1.692 RESID 112 (Q): H 7.351 7.351 8.544 -1.193 RESID 113 (T): N 112.322 112.322 106.403 5.919 RESID 113 (T): HA 5.331 5.331 5.413 -0.082 RESID 113 (T): C 174.452 174.452 172.822 1.630 RESID 113 (T): CA 59.739 59.739 59.232 0.507 RESID 113 (T): CB 71.773 71.773 72.225 -0.452 RESID 113 (T): H 10.053 10.053 7.439 2.614 RESID 114 (L): N 122.083 122.083 123.078 -0.995 RESID 114 (L): HA 4.581 4.581 4.715 -0.134 RESID 114 (L): C 175.113 175.113 175.069 0.044 RESID 114 (L): CA 52.905 52.905 53.874 -0.970 RESID 114 (L): CB 47.033 47.033 44.422 2.611 RESID 114 (L): H 8.978 8.978 8.988 -0.010 RESID 115 (N): N 118.846 118.846 120.683 -1.837 RESID 115 (N): HA 5.770 5.770 5.816 -0.046 RESID 115 (N): C 174.788 174.788 174.942 -0.154 RESID 115 (N): CA 52.342 52.342 51.926 0.416 RESID 115 (N): CB 43.414 43.414 42.432 0.982 RESID 115 (N): H 8.837 8.837 8.105 0.732 RESID 116 (G): N 109.661 109.661 109.688 -0.027 RESID 116 (G): C 172.452 172.452 172.264 0.188 RESID 116 (G): CA 46.471 46.471 46.326 0.145 RESID 116 (G): H 8.625 8.625 8.767 -0.142 RESID 117 (T): N 120.009 120.009 114.248 5.761 RESID 117 (T): HA 5.556 5.556 5.590 -0.034 RESID 117 (T): C 171.619 171.619 173.454 -1.835 RESID 117 (T): CA 59.373 59.373 60.212 -0.839 RESID 117 (T): CB 72.777 72.777 72.492 0.285 RESID 117 (T): H 8.911 8.911 9.049 -0.138 RESID 118 (M): N 115.550 115.550 118.954 -3.404 RESID 118 (M): HA 4.889 4.889 5.249 -0.360 RESID 118 (M): C 172.707 172.707 174.184 -1.477 RESID 118 (M): CA 54.714 54.714 54.319 0.395 RESID 118 (M): CB 33.663 33.663 37.254 -3.591 RESID 118 (M): H 9.159 9.159 9.429 -0.270 RESID 119 (T): N 113.716 113.716 117.147 -3.431 RESID 119 (T): HA 4.682 4.682 4.878 -0.196 RESID 119 (T): C 173.952 173.952 173.246 0.706 RESID 119 (T): CA 61.395 61.395 61.414 -0.019 RESID 119 (T): CB 71.746 71.746 71.393 0.353 RESID 119 (T): H 8.685 8.685 8.820 -0.135 RESID 120 (Y): N 129.153 129.153 125.587 3.566 RESID 120 (Y): HA 4.800 4.800 5.089 -0.289 RESID 120 (Y): C 175.214 175.214 176.270 -1.056 RESID 120 (Y): CA 58.877 58.877 57.263 1.614 RESID 120 (Y): CB 40.502 40.502 40.926 -0.424 RESID 120 (Y): H 10.107 10.107 8.350 1.757 RESID 121 (A): N 119.947 119.947 124.118 -4.171 RESID 121 (A): HA 4.004 4.004 4.268 -0.264 RESID 121 (A): C 178.456 178.456 177.780 0.676 RESID 121 (A): CA 53.956 53.956 53.798 0.158 RESID 121 (A): CB 18.710 18.710 18.148 0.562 RESID 121 (A): H 8.704 8.704 8.362 0.342 RESID 122 (G): N 111.186 111.186 112.154 -0.968 RESID 122 (G): C 173.949 173.949 173.924 0.025 RESID 122 (G): CA 45.002 45.002 45.139 -0.137 RESID 122 (G): H 8.792 8.792 8.753 0.039 RESID 123 (E): N 120.099 120.099 120.090 0.009 RESID 123 (E): HA 4.705 4.705 4.672 0.033 RESID 123 (E): C 175.912 175.912 175.801 0.111 RESID 123 (E): CA 54.414 54.414 55.158 -0.744 RESID 123 (E): CB 32.784 32.784 32.668 0.116 RESID 123 (E): H 8.072 8.072 7.917 0.155 RESID 124 (G): N 105.303 105.303 111.263 -5.960 RESID 124 (G): CA 43.802 43.802 43.804 -0.002 RESID 124 (G): H 7.939 7.939 8.568 -0.629 RESID 125 (P): HA 4.935 4.935 4.916 0.019 RESID 125 (P): C 177.788 177.788 176.550 1.238 RESID 125 (P): CA 63.131 63.131 63.237 -0.106 RESID 125 (P): CB 31.859 31.859 32.378 -0.519 RESID 126 (I): N 117.387 117.387 117.899 -0.512 RESID 126 (I): HA 4.899 4.899 4.666 0.233 RESID 126 (I): C 175.625 175.625 175.088 0.537 RESID 126 (I): CA 59.453 59.453 59.126 0.327 RESID 126 (I): CB 42.548 42.548 41.508 1.040 RESID 126 (I): H 9.599 9.599 9.013 0.586 RESID 127 (G): N 106.753 106.753 107.760 -1.007 RESID 127 (G): C 173.627 173.627 172.594 1.033 RESID 127 (G): CA 46.283 46.283 44.771 1.512 RESID 127 (G): H 8.840 8.840 8.803 0.037 RESID 128 (F): N 124.826 124.826 126.282 -1.456 RESID 128 (F): HA 4.944 4.944 4.998 -0.054 RESID 128 (F): C 173.087 173.087 173.174 -0.087 RESID 128 (F): CA 57.009 57.009 56.957 0.052 RESID 128 (F): CB 43.160 43.160 43.143 0.017 RESID 128 (F): H 8.924 8.924 9.196 -0.272 RESID 129 (K): N 131.518 131.518 128.266 3.252 RESID 129 (K): HA 4.883 4.883 4.842 0.041 RESID 129 (K): C 173.863 173.863 174.153 -0.290 RESID 129 (K): CA 55.735 55.735 54.228 1.507 RESID 129 (K): CB 34.721 34.721 35.403 -0.682 RESID 129 (K): H 8.201 8.201 8.042 0.159 RESID 130 (G): N 114.030 114.030 113.741 0.289 RESID 130 (G): C 171.951 171.951 172.956 -1.005 RESID 130 (G): CA 43.787 43.787 43.738 0.049 RESID 130 (G): H 9.325 9.325 8.796 0.529 RESID 131 (T): N 120.583 120.583 121.798 -1.215 RESID 131 (T): HA 4.939 4.939 4.890 0.049 RESID 131 (T): C 173.118 173.118 173.943 -0.825 RESID 131 (T): CA 61.266 61.266 61.291 -0.025 RESID 131 (T): CB 70.392 70.392 71.976 -1.584 RESID 131 (T): H 8.916 8.916 8.950 -0.034 RESID 132 (L): N 130.774 130.774 128.710 2.064 RESID 132 (L): HA 3.500 3.500 3.975 -0.475 RESID 132 (L): C 176.574 176.574 177.562 -0.988 RESID 132 (L): CA 56.187 56.187 55.879 0.308 RESID 132 (L): CB 42.447 42.447 41.638 0.809 RESID 132 (L): H 8.527 8.527 8.606 -0.079 N HA C CA CB H RESID 4 (Y): -5.047 0.050 1.111 -0.517 -0.286 -0.528 RESID 5 (N): 0.312 0.200 1.316 0.167 -1.904 -0.362 RESID 6 (V): 2.316 0.085 0.700 0.428 -0.429 0.272 RESID 7 (E): -2.167 0.174 -0.263 -0.775 1.696 0.112 RESID 8 (N): -6.176 0.526 -0.900 -0.741 3.781 0.217 RESID 9 (Q): -3.689 -0.090 -0.470 0.207 -0.054 -1.655 RESID 10 (W): 1.489 0.003 -1.832 0.404 -0.481 0.892 RESID 11 (G): -0.865 ----- 0.497 -0.614 ----- -0.291 RESID 12 (G): 2.526 ----- 0.412 -0.886 ----- 0.450 RESID 13 (S): -3.946 -0.440 0.060 1.291 -0.566 -0.314 RESID 14 (S): 1.560 0.212 -0.542 -1.034 0.145 0.481 RESID 15 (A): 0.604 -0.121 ----- 0.738 -0.215 -0.042 RESID 16 (P): ----- 0.164 0.014 0.113 -0.437 ----- RESID 17 (W): 0.626 -0.083 0.089 0.223 -0.760 0.241 RESID 18 (N): -2.296 0.124 0.613 -0.376 2.232 0.491 RESID 19 (E): -3.637 -0.314 -0.092 1.575 -0.605 0.007 RESID 20 (G): -2.408 ----- 1.804 0.144 ----- 0.516 RESID 21 (G): 2.743 ----- -0.242 -1.323 ----- 0.762 RESID 22 (Q): 0.517 0.749 1.657 -0.033 -1.323 0.308 RESID 23 (W): 5.849 0.005 ----- 0.330 -1.715 0.131 RESID 24 (E): 2.021 0.226 -1.054 0.399 -2.038 0.626 RESID 25 (I): -3.411 -0.197 1.287 -0.404 0.468 -0.297 RESID 26 (G): -2.291 ----- -2.911 -0.468 ----- -3.781 RESID 27 (S): -3.537 0.751 -1.170 -3.611 0.759 -0.128 RESID 28 (R): -1.199 0.297 -0.772 -1.267 1.372 -0.630 RESID 29 (S): -3.208 -0.159 0.200 0.180 -0.277 -0.101 RESID 30 (D): -1.686 0.102 -0.744 -2.514 -0.690 0.350 RESID 31 (Q): -0.511 -0.041 -0.757 0.073 2.979 -0.493 RESID 32 (N): 0.047 0.123 0.497 -0.314 -0.503 0.001 RESID 33 (V): 0.382 -0.426 -0.849 1.460 0.269 -0.279 RESID 34 (V): -5.234 0.208 0.938 -1.020 0.276 0.180 RESID 35 (A): -0.089 -0.440 0.989 2.128 -0.806 -0.168 RESID 36 (I): -4.314 -0.228 -0.703 1.098 0.899 -0.870 RESID 37 (N): -0.915 -0.040 1.336 0.377 -2.548 -0.284 RESID 38 (V): -4.532 0.208 1.463 -1.857 0.803 0.135 RESID 39 (E): -4.775 -0.101 -1.050 0.688 -0.584 -0.514 RESID 40 (S): -6.924 -0.076 0.755 -1.630 1.848 -0.167 RESID 41 (G): 7.471 ----- -0.204 -0.689 ----- 0.503 RESID 42 (D): 0.261 -0.107 0.692 -0.612 -2.104 0.642 RESID 43 (D): -9.341 -0.110 -0.111 -0.075 -1.016 0.164 RESID 44 (G): 1.778 ----- -1.573 -0.446 ----- 0.921 RESID 45 (Q): 2.479 -0.104 1.158 -0.195 -2.044 -1.020 RESID 46 (T): 0.204 0.003 1.022 -0.558 2.976 2.627 RESID 47 (L): -8.681 0.355 -0.004 -1.418 5.418 -0.209 RESID 48 (N): -4.237 -0.190 -0.431 0.615 0.923 -0.213 RESID 49 (G): -0.774 ----- -0.065 0.175 ----- -0.169 RESID 50 (T): 1.697 0.185 -0.922 -2.817 0.892 -0.084 RESID 51 (M): -11.453 -0.142 -0.901 0.920 -2.738 -0.334 RESID 52 (T): -9.562 -0.121 0.456 0.135 0.656 -0.072 RESID 53 (Y): 3.976 0.092 -1.147 0.475 0.910 1.327 RESID 54 (A): -3.773 -0.234 0.241 0.477 0.682 0.097 RESID 55 (G): -0.683 ----- -0.445 -0.471 ----- 0.139 RESID 56 (E): -0.263 0.053 -0.546 -0.095 0.575 0.075 RESID 57 (G): -3.339 ----- ----- 0.093 ----- -0.461 RESID 58 (P): ----- 0.314 1.386 0.177 -0.640 ----- RESID 59 (I): 0.738 0.257 0.587 0.400 0.877 0.748 RESID 60 (G): -0.829 ----- 1.205 1.709 ----- 0.384 RESID 61 (F): -1.922 0.164 -0.155 -0.010 0.258 -0.376 RESID 62 (R): 1.801 -0.352 -0.643 1.164 -1.437 -0.002 RESID 63 (A): -6.694 0.123 0.379 -0.153 2.203 -0.146 RESID 64 (T): -3.683 -0.253 -1.133 0.153 0.210 -0.675 RESID 65 (L): -0.151 -0.197 0.871 -0.126 0.025 -0.093 RESID 66 (L): 1.308 0.107 0.030 -1.370 -0.290 0.519 RESID 67 (G): -0.241 ----- -0.199 -2.197 ----- -0.951 RESID 68 (N): 5.595 -0.390 -0.483 1.097 -1.885 1.261 RESID 69 (N): -8.813 -0.591 -4.148 0.534 -1.519 0.244 RESID 70 (S): -0.354 0.631 0.681 -1.673 0.038 -0.080 RESID 71 (Y): -3.046 0.142 ----- -0.104 -0.597 -0.279 RESID 72 (E): -0.330 -0.240 0.917 0.344 -2.384 -0.604 RESID 73 (V): 1.642 -0.279 0.713 1.054 -0.007 -0.628 RESID 74 (E): -0.550 0.028 -0.341 -0.537 2.102 0.004 RESID 75 (N): -6.018 0.444 -0.924 -0.554 3.442 0.535 RESID 76 (Q): -1.502 -0.409 -0.914 0.015 -0.594 -1.509 RESID 77 (W): 1.369 0.063 -0.275 -1.022 -0.802 0.106 RESID 78 (G): -0.686 ----- 0.664 -0.542 ----- -0.154 RESID 79 (G): 1.748 ----- -0.151 -0.724 ----- 0.583 RESID 80 (D): -4.387 -0.090 0.459 -0.044 -0.375 -0.581 RESID 81 (S): -2.007 0.111 -0.190 -1.046 -0.134 0.097 RESID 82 (A): 0.993 -0.027 ----- 0.716 -0.378 0.011 RESID 83 (P): ----- 0.128 0.046 0.121 -0.351 ----- RESID 84 (W): 3.150 -0.111 0.405 0.007 -1.043 0.330 RESID 85 (H): -1.923 -0.001 0.016 -1.556 -1.582 0.245 RESID 86 (S): 1.149 0.191 1.238 1.310 -0.475 0.370 RESID 87 (G): 3.314 ----- 0.137 -0.198 ----- 0.458 RESID 88 (G): 0.024 ----- -0.801 -0.800 ----- -0.013 RESID 89 (N): -3.001 0.206 0.854 -1.675 -1.574 0.284 RESID 90 (W): 4.201 0.119 0.493 -0.908 -0.871 -0.064 RESID 91 (I): 1.862 0.381 0.320 0.830 1.677 0.584 RESID 92 (L): -4.561 0.241 -1.055 -1.146 2.682 -0.398 RESID 93 (G): -4.143 ----- -1.828 -2.550 ----- -4.679 RESID 94 (S): -3.765 0.377 1.015 -3.561 2.224 -0.931 RESID 95 (R): 3.772 0.063 0.615 1.386 -0.775 1.818 RESID 96 (E): -2.748 0.047 -0.402 -2.164 -0.019 -0.256 RESID 97 (N): 4.099 -0.174 0.139 0.345 -0.859 0.399 RESID 98 (Q): -0.432 -0.201 -0.679 0.475 -0.748 0.099 RESID 99 (N): 2.617 0.002 0.413 0.952 -0.860 0.134 RESID 100 (V): 6.128 -0.295 -0.908 1.119 0.793 0.817 RESID 101 (V): -4.802 0.156 0.871 -1.494 -0.476 0.073 RESID 102 (A): 0.675 -0.371 1.212 2.255 -0.515 -0.008 RESID 103 (I): -4.197 -0.290 -0.726 1.789 1.125 -0.431 RESID 104 (N): -0.836 0.249 1.283 0.315 -1.665 -0.195 RESID 105 (V): -5.475 0.062 1.097 -2.292 1.220 0.012 RESID 106 (E): -5.375 -0.283 -0.035 -0.072 -1.021 -0.214 RESID 107 (S): -1.452 0.423 0.477 -0.679 1.107 0.176 RESID 108 (G): 5.083 ----- -0.532 -0.392 ----- 0.811 RESID 109 (D): 0.606 -0.000 0.706 -1.017 -2.998 0.855 RESID 110 (D): -1.364 -0.326 -0.426 1.721 -1.671 0.597 RESID 111 (G): -3.873 ----- -1.167 0.031 ----- 1.053 RESID 112 (Q): 2.655 0.002 0.932 -0.167 -1.692 -1.193 RESID 113 (T): 5.919 -0.082 1.630 0.507 -0.452 2.614 RESID 114 (L): -0.995 -0.134 0.044 -0.970 2.611 -0.010 RESID 115 (N): -1.837 -0.046 -0.154 0.416 0.982 0.732 RESID 116 (G): -0.027 ----- 0.188 0.145 ----- -0.142 RESID 117 (T): 5.761 -0.034 -1.835 -0.839 0.285 -0.138 RESID 118 (M): -3.404 -0.360 -1.477 0.395 -3.591 -0.270 RESID 119 (T): -3.431 -0.196 0.706 -0.019 0.353 -0.135 RESID 120 (Y): 3.566 -0.289 -1.056 1.614 -0.424 1.757 RESID 121 (A): -4.171 -0.264 0.676 0.158 0.562 0.342 RESID 122 (G): -0.968 ----- 0.025 -0.137 ----- 0.039 RESID 123 (E): 0.009 0.033 0.111 -0.744 0.116 0.155 RESID 124 (G): -5.960 ----- ----- -0.002 ----- -0.629 RESID 125 (P): ----- 0.019 1.238 -0.106 -0.519 ----- RESID 126 (I): -0.512 0.233 0.537 0.327 1.040 0.586 RESID 127 (G): -1.007 ----- 1.033 1.512 ----- 0.037 RESID 128 (F): -1.456 -0.054 -0.087 0.052 0.017 -0.272 RESID 129 (K): 3.252 0.041 -0.290 1.507 -0.682 0.159 RESID 130 (G): 0.289 ----- -1.005 0.049 ----- 0.529 RESID 131 (T): -1.215 0.049 -0.825 -0.025 -1.584 -0.034 RESID 132 (L): 2.064 -0.475 -0.988 0.308 0.809 -0.079 DATA CS_STAT_INFO N RMS: 3.637 ppm Count: 126 Average Difference: 0.997 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 154 Average Difference: -0.011 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 124 Average Difference: 0.003 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 130 Average Difference: 0.142 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 106 Average Difference: 0.037 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.833 ppm Count: 126 Average Difference: -0.030 +/- 0.836 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 124.370 -1.168 RESID 3 (L): HA 5.157 5.157 4.845 0.312 RESID 3 (L): C 175.786 175.786 175.000 0.786 RESID 3 (L): CA 54.284 54.284 54.179 0.105 RESID 3 (L): CB 43.330 43.330 43.250 0.080 RESID 3 (L): H 8.711 8.711 8.463 0.248 RESID 4 (Y): N 120.906 120.906 125.093 -4.187 RESID 4 (Y): HA 5.024 5.024 5.000 0.024 RESID 4 (Y): C 175.953 175.953 174.758 1.195 RESID 4 (Y): CA 56.377 56.377 56.689 -0.312 RESID 4 (Y): CB 41.655 41.655 42.284 -0.629 RESID 4 (Y): H 9.142 9.142 9.191 -0.049 RESID 5 (N): N 120.496 120.496 119.991 0.505 RESID 5 (N): HA 5.116 5.116 4.924 0.192 RESID 5 (N): C 174.953 174.953 173.690 1.263 RESID 5 (N): CA 52.947 52.947 52.708 0.239 RESID 5 (N): CB 38.891 38.891 40.943 -2.052 RESID 5 (N): H 8.787 8.787 8.980 -0.193 RESID 6 (V): N 127.428 127.428 125.279 2.149 RESID 6 (V): HA 4.362 4.362 4.498 -0.136 RESID 6 (V): C 174.955 174.955 174.626 0.329 RESID 6 (V): CA 61.433 61.433 60.795 0.638 RESID 6 (V): CB 33.331 33.331 33.782 -0.451 RESID 6 (V): H 8.806 8.806 8.868 -0.062 RESID 7 (E): N 124.355 124.355 126.953 -2.598 RESID 7 (E): HA 4.982 4.982 4.902 0.080 RESID 7 (E): C 174.551 174.551 174.819 -0.268 RESID 7 (E): CA 53.789 53.789 54.738 -0.949 RESID 7 (E): CB 34.567 34.567 33.078 1.488 RESID 7 (E): H 8.800 8.800 8.901 -0.101 RESID 8 (N): N 116.231 116.231 121.484 -5.253 RESID 8 (N): HA 6.041 6.041 5.799 0.242 RESID 8 (N): C 172.709 172.709 173.701 -0.992 RESID 8 (N): CA 51.617 51.617 52.502 -0.885 RESID 8 (N): CB 45.585 45.585 42.683 2.902 RESID 8 (N): H 9.320 9.320 9.293 0.027 RESID 9 (Q): N 120.762 120.762 123.336 -2.574 RESID 9 (Q): HA 4.174 4.174 4.255 -0.081 RESID 9 (Q): C 173.454 173.454 173.624 -0.170 RESID 9 (Q): CA 53.960 53.960 53.979 -0.019 RESID 9 (Q): CB 30.691 30.691 31.790 -1.099 RESID 9 (Q): H 6.887 6.887 8.440 -1.553 RESID 10 (W): N 127.775 127.775 123.843 3.932 RESID 10 (W): HA 4.988 4.988 5.087 -0.099 RESID 10 (W): C 175.281 175.281 176.289 -1.008 RESID 10 (W): CA 56.293 56.293 56.463 -0.170 RESID 10 (W): CB 29.742 29.742 31.423 -1.681 RESID 10 (W): H 8.518 8.518 7.737 0.781 RESID 11 (G): N 107.838 107.838 111.770 -3.932 RESID 11 (G): C 174.733 174.733 174.203 0.530 RESID 11 (G): CA 44.836 44.836 44.633 0.203 RESID 11 (G): H 8.461 8.461 8.697 -0.236 RESID 12 (G): N 109.696 109.696 108.052 1.644 RESID 12 (G): C 174.133 174.133 174.178 -0.045 RESID 12 (G): CA 43.789 43.789 44.687 -0.898 RESID 12 (G): H 8.138 8.138 7.516 0.622 RESID 13 (S): N 111.308 111.308 115.448 -4.140 RESID 13 (S): HA 4.092 4.092 4.346 -0.254 RESID 13 (S): C 175.622 175.622 175.291 0.331 RESID 13 (S): CA 60.494 60.494 60.290 0.204 RESID 13 (S): CB 63.028 63.028 63.489 -0.461 RESID 13 (S): H 8.215 8.215 8.566 -0.351 RESID 14 (S): N 115.290 115.290 114.826 0.464 RESID 14 (S): HA 4.566 4.566 4.345 0.221 RESID 14 (S): C 173.532 173.532 174.243 -0.711 RESID 14 (S): CA 57.317 57.317 58.359 -1.042 RESID 14 (S): CB 63.230 63.230 63.324 -0.094 RESID 14 (S): H 8.213 8.213 7.730 0.483 RESID 15 (A): N 126.470 126.470 126.054 0.416 RESID 15 (A): HA 4.403 4.403 4.455 -0.052 RESID 15 (A): CA 50.464 50.464 49.732 0.732 RESID 15 (A): CB 18.229 18.229 18.152 0.077 RESID 15 (A): H 7.308 7.308 7.327 -0.019 RESID 16 (P): HA 4.409 4.409 4.308 0.101 RESID 16 (P): C 175.627 175.627 175.391 0.236 RESID 16 (P): CA 62.392 62.392 62.356 0.036 RESID 16 (P): CB 32.137 32.137 32.595 -0.458 RESID 17 (W): N 120.228 120.228 119.755 0.473 RESID 17 (W): HA 4.318 4.318 4.394 -0.076 RESID 17 (W): C 175.951 175.951 176.129 -0.178 RESID 17 (W): CA 56.915 56.915 56.942 -0.027 RESID 17 (W): CB 29.409 29.409 30.872 -1.463 RESID 17 (W): H 8.380 8.380 8.109 0.271 RESID 18 (N): N 120.663 120.663 121.374 -0.711 RESID 18 (N): HA 5.086 5.086 5.039 0.047 RESID 18 (N): C 174.793 174.793 174.059 0.734 RESID 18 (N): CA 51.601 51.601 52.013 -0.412 RESID 18 (N): CB 42.648 42.648 41.686 0.962 RESID 18 (N): H 9.094 9.094 8.631 0.463 RESID 19 (E): N 122.202 122.202 124.623 -2.421 RESID 19 (E): HA 4.139 4.139 4.220 -0.081 RESID 19 (E): C 176.869 176.869 176.948 -0.079 RESID 19 (E): CA 58.600 58.600 57.628 0.972 RESID 19 (E): CB 29.382 29.382 29.895 -0.513 RESID 19 (E): H 9.013 9.013 9.022 -0.009 RESID 20 (G): N 112.893 112.893 114.552 -1.659 RESID 20 (G): C 174.878 174.878 173.522 1.356 RESID 20 (G): CA 44.995 44.995 44.704 0.291 RESID 20 (G): H 8.926 8.926 8.891 0.035 RESID 21 (G): N 110.354 110.354 108.965 1.389 RESID 21 (G): C 171.623 171.623 172.214 -0.591 RESID 21 (G): CA 44.398 44.398 44.852 -0.454 RESID 21 (G): H 8.258 8.258 7.563 0.695 RESID 22 (Q): N 117.541 117.541 118.800 -1.259 RESID 22 (Q): HA 5.677 5.677 5.016 0.661 RESID 22 (Q): C 175.957 175.957 174.598 1.359 RESID 22 (Q): CA 54.944 54.944 54.841 0.103 RESID 22 (Q): CB 31.085 31.085 32.198 -1.113 RESID 22 (Q): H 8.564 8.564 8.501 0.063 RESID 23 (W): N 127.208 127.208 122.801 4.407 RESID 23 (W): HA 5.199 5.199 5.135 0.064 RESID 23 (W): CA 54.531 54.531 54.068 0.463 RESID 23 (W): CB 31.683 31.683 32.931 -1.248 RESID 23 (W): H 9.347 9.347 8.998 0.349 RESID 24 (E): N 123.504 123.504 121.942 1.562 RESID 24 (E): HA 5.508 5.508 5.117 0.391 RESID 24 (E): C 174.222 174.222 175.253 -1.031 RESID 24 (E): CA 55.591 55.591 55.301 0.290 RESID 24 (E): CB 30.615 30.615 31.777 -1.162 RESID 24 (E): H 9.296 9.296 8.539 0.757 RESID 25 (I): N 123.447 123.447 126.860 -3.413 RESID 25 (I): HA 3.436 3.436 3.133 0.303 RESID 25 (I): C 175.790 175.790 174.655 1.135 RESID 25 (I): CA 59.627 59.627 59.900 -0.273 RESID 25 (I): CB 40.952 40.952 40.576 0.376 RESID 25 (I): H 8.635 8.635 7.987 0.648 RESID 26 (G): N 111.544 111.544 113.920 -2.376 RESID 26 (G): C 172.122 172.122 175.066 -2.944 RESID 26 (G): CA 44.078 44.078 45.005 -0.927 RESID 26 (G): H 3.381 3.381 7.493 -4.112 RESID 27 (S): N 112.279 112.279 118.248 -5.969 RESID 27 (S): HA 4.876 4.876 4.693 0.183 RESID 27 (S): C 174.113 174.113 174.445 -0.332 RESID 27 (S): CA 56.954 56.954 58.590 -1.636 RESID 27 (S): CB 64.554 64.554 64.278 0.276 RESID 27 (S): H 8.212 8.212 8.945 -0.733 RESID 28 (R): N 120.872 120.872 121.317 -0.445 RESID 28 (R): HA 4.763 4.763 4.687 0.076 RESID 28 (R): C 176.119 176.119 175.121 0.998 RESID 28 (R): CA 55.117 55.117 55.550 -0.433 RESID 28 (R): CB 31.830 31.830 32.814 -0.984 RESID 28 (R): H 7.849 7.849 8.018 -0.169 RESID 29 (S): N 118.985 118.985 118.101 0.884 RESID 29 (S): HA 4.192 4.192 4.346 -0.154 RESID 29 (S): C 174.622 174.622 175.107 -0.485 RESID 29 (S): CA 60.072 60.072 59.593 0.479 RESID 29 (S): CB 62.876 62.876 63.508 -0.631 RESID 29 (S): H 8.892 8.892 8.884 0.008 RESID 30 (D): N 117.632 117.632 119.668 -2.036 RESID 30 (D): HA 4.618 4.618 4.582 0.036 RESID 30 (D): C 175.101 175.101 176.401 -1.300 RESID 30 (D): CA 53.052 53.052 55.432 -2.380 RESID 30 (D): CB 40.523 40.523 41.090 -0.567 RESID 30 (D): H 8.441 8.441 8.156 0.285 RESID 31 (Q): N 118.273 118.273 118.260 0.013 RESID 31 (Q): HA 4.485 4.485 4.508 -0.023 RESID 31 (Q): C 173.453 173.453 174.271 -0.818 RESID 31 (Q): CA 54.868 54.868 54.591 0.277 RESID 31 (Q): CB 33.249 33.249 29.898 3.351 RESID 31 (Q): H 7.029 7.029 7.894 -0.865 RESID 32 (N): N 120.865 120.865 120.404 0.461 RESID 32 (N): HA 5.120 5.120 5.074 0.046 RESID 32 (N): C 175.198 175.198 174.747 0.451 RESID 32 (N): CA 51.869 51.869 52.194 -0.325 RESID 32 (N): CB 39.630 39.630 40.600 -0.970 RESID 32 (N): H 8.713 8.713 8.708 0.005 RESID 33 (V): N 122.111 122.111 120.213 1.898 RESID 33 (V): HA 3.705 3.705 4.260 -0.555 RESID 33 (V): C 174.950 174.950 176.230 -1.280 RESID 33 (V): CA 63.847 63.847 62.930 0.917 RESID 33 (V): CB 32.350 32.350 32.059 0.291 RESID 33 (V): H 8.542 8.542 8.895 -0.353 RESID 34 (V): N 113.282 113.282 119.547 -6.265 RESID 34 (V): HA 4.645 4.645 4.543 0.102 RESID 34 (V): C 175.574 175.574 174.835 0.739 RESID 34 (V): CA 59.974 59.974 61.282 -1.308 RESID 34 (V): CB 33.029 33.029 33.319 -0.290 RESID 34 (V): H 8.744 8.744 8.798 -0.054 RESID 35 (A): N 122.102 122.102 121.023 1.079 RESID 35 (A): HA 4.803 4.803 5.008 -0.205 RESID 35 (A): C 175.947 175.947 174.840 1.107 RESID 35 (A): CA 53.250 53.250 51.342 1.908 RESID 35 (A): CB 21.628 21.628 22.380 -0.752 RESID 35 (A): H 7.677 7.677 7.744 -0.067 RESID 36 (I): N 118.005 118.005 120.641 -2.636 RESID 36 (I): HA 4.028 4.028 4.439 -0.411 RESID 36 (I): C 173.116 173.116 173.801 -0.685 RESID 36 (I): CA 62.182 62.182 61.014 1.168 RESID 36 (I): CB 42.485 42.485 41.735 0.750 RESID 36 (I): H 8.126 8.126 8.960 -0.834 RESID 37 (N): N 125.632 125.632 126.448 -0.816 RESID 37 (N): HA 5.681 5.681 5.581 0.100 RESID 37 (N): C 174.854 174.854 173.804 1.050 RESID 37 (N): CA 52.530 52.530 52.421 0.109 RESID 37 (N): CB 38.853 38.853 40.752 -1.899 RESID 37 (N): H 8.577 8.577 9.134 -0.557 RESID 38 (V): N 114.223 114.223 118.724 -4.501 RESID 38 (V): HA 5.203 5.203 4.947 0.256 RESID 38 (V): C 174.854 174.854 173.742 1.112 RESID 38 (V): CA 57.980 57.980 60.235 -2.255 RESID 38 (V): CB 36.044 36.044 35.432 0.612 RESID 38 (V): H 8.874 8.874 8.816 0.058 RESID 39 (E): N 118.277 118.277 121.755 -3.478 RESID 39 (E): HA 5.082 5.082 5.434 -0.352 RESID 39 (E): C 174.548 174.548 175.720 -1.172 RESID 39 (E): CA 54.993 54.993 54.089 0.904 RESID 39 (E): CB 33.578 33.578 34.901 -1.323 RESID 39 (E): H 8.761 8.761 9.225 -0.464 RESID 40 (S): N 114.960 114.960 117.936 -2.976 RESID 40 (S): HA 5.265 5.265 4.938 0.327 RESID 40 (S): C 175.783 175.783 175.376 0.407 RESID 40 (S): CA 55.880 55.880 58.025 -2.145 RESID 40 (S): CB 65.911 65.911 63.564 2.347 RESID 40 (S): H 8.500 8.500 8.649 -0.149 RESID 41 (G): N 117.567 117.567 111.862 5.705 RESID 41 (G): C 174.119 174.119 174.705 -0.586 RESID 41 (G): CA 44.688 44.688 45.566 -0.878 RESID 41 (G): H 9.533 9.533 8.586 0.947 RESID 42 (D): N 122.141 122.141 120.989 1.152 RESID 42 (D): HA 4.800 4.800 4.902 -0.102 RESID 42 (D): C 176.121 176.121 176.330 -0.209 RESID 42 (D): CA 52.146 52.146 53.280 -1.134 RESID 42 (D): CB 39.354 39.354 42.515 -3.161 RESID 42 (D): H 8.644 8.644 7.945 0.699 RESID 43 (D): N 116.025 116.025 120.613 -4.588 RESID 43 (D): HA 4.229 4.229 4.549 -0.320 RESID 43 (D): C 176.018 176.018 176.695 -0.677 RESID 43 (D): CA 55.249 55.249 54.498 0.751 RESID 43 (D): CB 38.559 38.559 38.755 -0.196 RESID 43 (D): H 9.111 9.111 8.743 0.368 RESID 44 (G): N 104.263 104.263 107.627 -3.364 RESID 44 (G): C 173.922 173.922 175.453 -1.531 RESID 44 (G): CA 45.301 45.301 45.881 -0.580 RESID 44 (G): H 9.063 9.063 8.180 0.883 RESID 45 (Q): N 121.691 121.691 118.411 3.280 RESID 45 (Q): HA 4.086 4.086 4.115 -0.029 RESID 45 (Q): C 176.284 176.284 175.371 0.913 RESID 45 (Q): CA 58.118 58.118 58.347 -0.229 RESID 45 (Q): CB 27.674 27.674 28.613 -0.939 RESID 45 (Q): H 7.356 7.356 8.437 -1.081 RESID 46 (T): N 111.843 111.843 108.938 2.905 RESID 46 (T): HA 5.355 5.355 5.476 -0.121 RESID 46 (T): C 174.451 174.451 173.548 0.903 RESID 46 (T): CA 59.644 59.644 59.863 -0.219 RESID 46 (T): CB 72.714 72.714 71.419 1.295 RESID 46 (T): H 10.123 10.123 7.663 2.460 RESID 47 (L): N 119.302 119.302 124.817 -5.515 RESID 47 (L): HA 4.807 4.807 4.763 0.044 RESID 47 (L): C 175.487 175.487 174.884 0.603 RESID 47 (L): CA 53.070 53.070 53.955 -0.885 RESID 47 (L): CB 48.003 48.003 44.593 3.410 RESID 47 (L): H 8.364 8.364 8.909 -0.545 RESID 48 (N): N 116.844 116.844 120.853 -4.009 RESID 48 (N): HA 5.729 5.729 5.961 -0.232 RESID 48 (N): C 174.460 174.460 175.097 -0.637 RESID 48 (N): CA 52.739 52.739 51.623 1.116 RESID 48 (N): CB 43.413 43.413 42.565 0.848 RESID 48 (N): H 8.748 8.748 9.026 -0.278 RESID 49 (G): N 109.417 109.417 109.373 0.044 RESID 49 (G): C 172.126 172.126 172.089 0.037 RESID 49 (G): CA 46.491 46.491 46.340 0.151 RESID 49 (G): H 8.744 8.744 9.056 -0.312 RESID 50 (T): N 119.162 119.162 113.055 6.107 RESID 50 (T): HA 5.556 5.556 5.632 -0.076 RESID 50 (T): C 171.790 171.790 173.395 -1.605 RESID 50 (T): CA 59.371 59.371 59.961 -0.590 RESID 50 (T): CB 72.799 72.799 72.383 0.416 RESID 50 (T): H 8.799 8.799 8.957 -0.158 RESID 51 (M): N 115.232 115.232 121.954 -6.722 RESID 51 (M): HA 4.886 4.886 5.007 -0.121 RESID 51 (M): C 172.708 172.708 174.896 -2.188 RESID 51 (M): CA 54.722 54.722 54.731 -0.009 RESID 51 (M): CB 34.557 34.557 37.822 -3.264 RESID 51 (M): H 9.062 9.062 9.081 -0.019 RESID 52 (T): N 113.697 113.697 117.170 -3.473 RESID 52 (T): HA 4.682 4.682 4.987 -0.305 RESID 52 (T): C 173.952 173.952 173.497 0.455 RESID 52 (T): CA 61.395 61.395 61.307 0.088 RESID 52 (T): CB 71.734 71.734 71.038 0.696 RESID 52 (T): H 8.685 8.685 8.687 -0.002 RESID 53 (Y): N 129.086 129.086 125.820 3.266 RESID 53 (Y): HA 4.800 4.800 5.108 -0.308 RESID 53 (Y): C 175.214 175.214 176.066 -0.852 RESID 53 (Y): CA 58.881 58.881 57.421 1.460 RESID 53 (Y): CB 40.512 40.512 40.502 0.010 RESID 53 (Y): H 10.112 10.112 8.621 1.491 RESID 54 (A): N 119.947 119.947 123.561 -3.614 RESID 54 (A): HA 4.002 4.002 4.374 -0.372 RESID 54 (A): C 178.285 178.285 178.089 0.196 RESID 54 (A): CA 53.971 53.971 53.580 0.391 RESID 54 (A): CB 18.717 18.717 18.918 -0.201 RESID 54 (A): H 8.704 8.704 8.584 0.120 RESID 55 (G): N 110.940 110.940 110.640 0.300 RESID 55 (G): C 173.903 173.903 174.330 -0.427 RESID 55 (G): CA 45.016 45.016 45.700 -0.684 RESID 55 (G): H 8.745 8.745 8.751 -0.006 RESID 56 (E): N 120.073 120.073 119.680 0.393 RESID 56 (E): HA 4.709 4.709 4.781 -0.072 RESID 56 (E): C 175.906 175.906 176.082 -0.176 RESID 56 (E): CA 54.423 54.423 55.022 -0.599 RESID 56 (E): CB 32.824 32.824 32.742 0.082 RESID 56 (E): H 8.039 8.039 7.959 0.080 RESID 57 (G): N 105.298 105.298 107.973 -2.675 RESID 57 (G): CA 43.802 43.802 43.332 0.470 RESID 57 (G): H 7.937 7.937 8.247 -0.310 RESID 58 (P): HA 4.934 4.934 4.918 0.016 RESID 58 (P): C 177.785 177.785 176.461 1.324 RESID 58 (P): CA 63.132 63.132 63.202 -0.070 RESID 58 (P): CB 31.840 31.840 32.207 -0.367 RESID 59 (I): N 117.386 117.386 116.655 0.731 RESID 59 (I): HA 4.988 4.988 4.710 0.278 RESID 59 (I): C 175.688 175.688 175.222 0.466 RESID 59 (I): CA 59.543 59.543 58.732 0.811 RESID 59 (I): CB 42.288 42.288 41.939 0.349 RESID 59 (I): H 9.600 9.600 8.743 0.857 RESID 60 (G): N 107.164 107.164 107.742 -0.578 RESID 60 (G): C 173.787 173.787 172.463 1.324 RESID 60 (G): CA 46.235 46.235 44.298 1.937 RESID 60 (G): H 8.957 8.957 8.497 0.460 RESID 61 (F): N 124.597 124.597 125.113 -0.516 RESID 61 (F): HA 5.223 5.223 5.773 -0.550 RESID 61 (F): C 173.126 173.126 173.253 -0.127 RESID 61 (F): CA 56.861 56.861 56.315 0.546 RESID 61 (F): CB 43.217 43.217 43.451 -0.234 RESID 61 (F): H 8.788 8.788 9.221 -0.433 RESID 62 (R): N 129.706 129.706 127.389 2.317 RESID 62 (R): HA 5.132 5.132 5.191 -0.059 RESID 62 (R): C 172.456 172.456 172.873 -0.417 RESID 62 (R): CA 54.954 54.954 53.872 1.082 RESID 62 (R): CB 32.870 32.870 34.270 -1.400 RESID 62 (R): H 8.405 8.405 8.647 -0.242 RESID 63 (A): N 122.744 122.744 128.821 -6.077 RESID 63 (A): HA 5.345 5.345 5.387 -0.042 RESID 63 (A): C 176.120 176.120 175.643 0.477 RESID 63 (A): CA 49.919 49.919 49.943 -0.024 RESID 63 (A): CB 24.773 24.773 22.963 1.810 RESID 63 (A): H 8.628 8.628 8.717 -0.089 RESID 64 (T): N 116.855 116.855 117.267 -0.412 RESID 64 (T): HA 4.848 4.848 5.360 -0.512 RESID 64 (T): C 172.957 172.957 173.507 -0.550 RESID 64 (T): CA 61.211 61.211 60.962 0.249 RESID 64 (T): CB 71.064 71.064 72.172 -1.108 RESID 64 (T): H 8.315 8.315 8.517 -0.202 RESID 65 (L): N 129.360 129.360 128.935 0.425 RESID 65 (L): HA 3.362 3.362 3.709 -0.347 RESID 65 (L): C 176.459 176.459 175.759 0.700 RESID 65 (L): CA 55.687 55.687 55.069 0.618 RESID 65 (L): CB 41.711 41.711 42.246 -0.535 RESID 65 (L): H 8.877 8.877 8.808 0.069 RESID 66 (L): N 128.683 128.683 128.053 0.630 RESID 66 (L): HA 4.376 4.376 4.461 -0.085 RESID 66 (L): C 177.621 177.621 177.015 0.606 RESID 66 (L): CA 54.700 54.700 55.768 -1.068 RESID 66 (L): CB 42.302 42.302 42.531 -0.229 RESID 66 (L): H 9.320 9.320 9.016 0.304 RESID 67 (G): N 105.361 105.361 105.445 -0.084 RESID 67 (G): C 173.618 173.618 174.061 -0.443 RESID 67 (G): CA 43.367 43.367 45.483 -2.116 RESID 67 (G): H 6.639 6.639 7.681 -1.042 RESID 68 (N): N 121.848 121.848 116.977 4.871 RESID 68 (N): HA 4.331 4.331 4.807 -0.476 RESID 68 (N): C 174.316 174.316 174.317 -0.001 RESID 68 (N): CA 54.552 54.552 53.135 1.417 RESID 68 (N): CB 37.165 37.165 39.391 -2.226 RESID 68 (N): H 9.236 9.236 7.855 1.381 RESID 69 (N): N 109.509 109.509 116.522 -7.013 RESID 69 (N): HA 4.080 4.080 4.866 -0.786 RESID 69 (N): C 171.456 171.456 174.281 -2.825 RESID 69 (N): CA 55.750 55.750 53.584 2.167 RESID 69 (N): CB 37.306 37.306 39.545 -2.239 RESID 69 (N): H 8.651 8.651 8.431 0.220 RESID 70 (S): N 113.479 113.479 115.973 -2.494 RESID 70 (S): HA 5.437 5.437 5.009 0.428 RESID 70 (S): C 173.750 173.750 173.142 0.608 RESID 70 (S): CA 57.139 57.139 59.288 -2.149 RESID 70 (S): CB 63.818 63.818 63.553 0.265 RESID 70 (S): H 7.693 7.693 7.746 -0.053 RESID 71 (Y): N 123.132 123.132 124.622 -1.490 RESID 71 (Y): HA 5.143 5.143 5.051 0.092 RESID 71 (Y): CA 56.648 56.648 56.704 -0.056 RESID 71 (Y): CB 42.445 42.445 42.557 -0.112 RESID 71 (Y): H 9.326 9.326 9.528 -0.202 RESID 72 (E): N 122.396 122.396 122.595 -0.199 RESID 72 (E): HA 4.806 4.806 4.855 -0.049 RESID 72 (E): C 175.698 175.698 175.017 0.681 RESID 72 (E): CA 55.167 55.167 55.013 0.154 RESID 72 (E): CB 30.184 30.184 32.066 -1.882 RESID 72 (E): H 8.624 8.624 9.017 -0.393 RESID 73 (V): N 128.513 128.513 127.247 1.266 RESID 73 (V): HA 4.199 4.199 4.201 -0.002 RESID 73 (V): C 175.369 175.369 174.717 0.652 RESID 73 (V): CA 61.480 61.480 60.853 0.627 RESID 73 (V): CB 33.333 33.333 32.639 0.694 RESID 73 (V): H 8.564 8.564 9.093 -0.529 RESID 74 (E): N 124.842 124.842 127.163 -2.321 RESID 74 (E): HA 5.087 5.087 4.979 0.108 RESID 74 (E): C 174.415 174.415 174.878 -0.463 RESID 74 (E): CA 54.337 54.337 55.025 -0.688 RESID 74 (E): CB 35.157 35.157 33.093 2.063 RESID 74 (E): H 9.011 9.011 9.015 -0.004 RESID 75 (N): N 116.136 116.136 122.304 -6.168 RESID 75 (N): HA 6.139 6.139 5.580 0.559 RESID 75 (N): C 172.703 172.703 173.484 -0.781 RESID 75 (N): CA 51.825 51.825 51.526 0.299 RESID 75 (N): CB 45.896 45.896 42.441 3.455 RESID 75 (N): H 9.424 9.424 9.089 0.335 RESID 76 (Q): N 120.762 120.762 120.943 -0.181 RESID 76 (Q): HA 4.040 4.040 4.411 -0.371 RESID 76 (Q): C 173.113 173.113 174.137 -1.024 RESID 76 (Q): CA 54.223 54.223 53.877 0.346 RESID 76 (Q): CB 30.348 30.348 31.311 -0.963 RESID 76 (Q): H 7.106 7.106 8.778 -1.672 RESID 77 (W): N 125.598 125.598 126.474 -0.876 RESID 77 (W): HA 5.152 5.152 4.962 0.190 RESID 77 (W): C 175.502 175.502 175.534 -0.032 RESID 77 (W): CA 55.764 55.764 56.186 -0.422 RESID 77 (W): CB 29.999 29.999 29.653 0.346 RESID 77 (W): H 8.181 8.181 8.272 -0.091 RESID 78 (G): N 107.901 107.901 111.950 -4.049 RESID 78 (G): C 174.611 174.611 173.429 1.182 RESID 78 (G): CA 44.902 44.902 45.357 -0.455 RESID 78 (G): H 8.778 8.778 8.025 0.753 RESID 79 (G): N 109.844 109.844 106.604 3.240 RESID 79 (G): C 173.782 173.782 173.948 -0.166 RESID 79 (G): CA 43.793 43.793 45.492 -1.699 RESID 79 (G): H 8.198 8.198 8.211 -0.013 RESID 80 (D): N 115.837 115.837 118.883 -3.046 RESID 80 (D): HA 4.241 4.241 4.569 -0.328 RESID 80 (D): C 177.285 177.285 175.198 2.087 RESID 80 (D): CA 56.183 56.183 54.139 2.044 RESID 80 (D): CB 40.523 40.523 42.196 -1.673 RESID 80 (D): H 8.132 8.132 7.604 0.528 RESID 81 (S): N 112.690 112.690 115.957 -3.267 RESID 81 (S): HA 4.513 4.513 4.119 0.394 RESID 81 (S): C 173.684 173.684 173.113 0.571 RESID 81 (S): CA 57.232 57.232 58.856 -1.624 RESID 81 (S): CB 63.170 63.170 62.437 0.733 RESID 81 (S): H 8.179 8.179 8.642 -0.463 RESID 82 (A): N 126.310 126.310 122.703 3.607 RESID 82 (A): HA 4.403 4.403 4.433 -0.030 RESID 82 (A): CA 50.466 50.466 50.725 -0.259 RESID 82 (A): CB 18.198 18.198 19.229 -1.030 RESID 82 (A): H 7.274 7.274 7.783 -0.509 RESID 83 (P): HA 4.373 4.373 4.227 0.146 RESID 83 (P): C 175.378 175.378 175.320 0.058 RESID 83 (P): CA 62.327 62.327 62.652 -0.325 RESID 83 (P): CB 32.164 32.164 32.329 -0.165 RESID 84 (W): N 120.106 120.106 120.122 -0.016 RESID 84 (W): HA 4.271 4.271 4.592 -0.321 RESID 84 (W): C 176.358 176.358 175.930 0.428 RESID 84 (W): CA 56.946 56.946 56.674 0.272 RESID 84 (W): CB 29.716 29.716 31.400 -1.684 RESID 84 (W): H 8.329 8.329 7.965 0.364 RESID 85 (H): N 118.543 118.543 119.924 -1.381 RESID 85 (H): HA 4.918 4.918 4.975 -0.057 RESID 85 (H): C 174.950 174.950 174.844 0.106 RESID 85 (H): CA 53.469 53.469 55.037 -1.568 RESID 85 (H): CB 31.673 31.673 33.790 -2.117 RESID 85 (H): H 9.204 9.204 8.993 0.211 RESID 86 (S): N 117.803 117.803 118.767 -0.964 RESID 86 (S): HA 4.412 4.412 4.187 0.225 RESID 86 (S): C 175.691 175.691 174.959 0.732 RESID 86 (S): CA 60.257 60.257 60.198 0.059 RESID 86 (S): CB 63.015 63.015 63.988 -0.973 RESID 86 (S): H 9.168 9.168 9.130 0.038 RESID 87 (G): N 115.773 115.773 112.325 3.448 RESID 87 (G): C 174.288 174.288 174.074 0.214 RESID 87 (G): CA 44.701 44.701 44.799 -0.098 RESID 87 (G): H 9.284 9.284 9.121 0.163 RESID 88 (G): N 109.162 109.162 109.174 -0.012 RESID 88 (G): C 171.120 171.120 171.735 -0.615 RESID 88 (G): CA 44.594 44.594 44.914 -0.320 RESID 88 (G): H 8.054 8.054 7.910 0.144 RESID 89 (N): N 117.048 117.048 119.758 -2.710 RESID 89 (N): HA 6.038 6.038 5.853 0.185 RESID 89 (N): C 175.287 175.287 175.071 0.216 RESID 89 (N): CA 51.865 51.865 53.083 -1.218 RESID 89 (N): CB 39.605 39.605 41.132 -1.526 RESID 89 (N): H 8.516 8.516 8.685 -0.169 RESID 90 (W): N 125.844 125.844 123.815 2.029 RESID 90 (W): HA 5.253 5.253 5.222 0.031 RESID 90 (W): C 175.278 175.278 175.260 0.018 RESID 90 (W): CA 54.268 54.268 54.166 0.102 RESID 90 (W): CB 31.958 31.958 32.447 -0.489 RESID 90 (W): H 9.282 9.282 9.375 -0.093 RESID 91 (I): N 123.134 123.134 121.212 1.922 RESID 91 (I): HA 5.446 5.446 5.144 0.302 RESID 91 (I): C 175.489 175.489 175.456 0.033 RESID 91 (I): CA 60.826 60.826 60.803 0.023 RESID 91 (I): CB 39.676 39.676 38.673 1.003 RESID 91 (I): H 9.318 9.318 8.463 0.855 RESID 92 (L): N 123.452 123.452 127.699 -4.247 RESID 92 (L): HA 3.942 3.942 3.615 0.327 RESID 92 (L): C 173.620 173.620 174.894 -1.274 RESID 92 (L): CA 52.256 52.256 53.478 -1.222 RESID 92 (L): CB 43.508 43.508 41.114 2.394 RESID 92 (L): H 8.463 8.463 8.945 -0.482 RESID 93 (G): N 103.987 103.987 108.077 -4.090 RESID 93 (G): C 172.284 172.284 173.906 -1.622 RESID 93 (G): CA 43.500 43.500 45.402 -1.902 RESID 93 (G): H 2.937 2.937 7.751 -4.814 RESID 94 (S): N 110.274 110.274 112.816 -2.542 RESID 94 (S): HA 4.711 4.711 4.358 0.353 RESID 94 (S): C 174.784 174.784 173.405 1.379 RESID 94 (S): CA 56.555 56.555 60.014 -3.459 RESID 94 (S): CB 65.051 65.051 62.696 2.355 RESID 94 (S): H 7.919 7.919 8.690 -0.771 RESID 95 (R): N 123.020 123.020 120.200 2.820 RESID 95 (R): HA 4.672 4.672 4.717 -0.045 RESID 95 (R): C 176.120 176.120 177.046 -0.926 RESID 95 (R): CA 55.374 55.374 54.241 1.133 RESID 95 (R): CB 31.848 31.848 31.508 0.340 RESID 95 (R): H 9.148 9.148 7.544 1.604 RESID 96 (E): N 120.357 120.357 124.112 -3.755 RESID 96 (E): HA 4.282 4.282 4.083 0.199 RESID 96 (E): C 176.278 176.278 176.609 -0.331 RESID 96 (E): CA 56.530 56.530 58.835 -2.305 RESID 96 (E): CB 30.153 30.153 29.590 0.563 RESID 96 (E): H 8.610 8.610 8.858 -0.248 RESID 97 (N): N 117.678 117.678 117.914 -0.236 RESID 97 (N): HA 4.612 4.612 4.910 -0.298 RESID 97 (N): C 173.949 173.949 173.824 0.125 RESID 97 (N): CA 53.015 53.015 52.778 0.237 RESID 97 (N): CB 38.166 38.166 38.728 -0.562 RESID 97 (N): H 8.533 8.533 8.268 0.265 RESID 98 (Q): N 118.592 118.592 118.351 0.241 RESID 98 (Q): HA 4.360 4.360 4.501 -0.141 RESID 98 (Q): C 173.116 173.116 172.803 0.313 RESID 98 (Q): CA 55.628 55.628 55.833 -0.205 RESID 98 (Q): CB 30.869 30.869 31.349 -0.479 RESID 98 (Q): H 7.663 7.663 7.636 0.027 RESID 99 (N): N 122.855 122.855 120.632 2.223 RESID 99 (N): HA 5.135 5.135 5.195 -0.060 RESID 99 (N): C 175.287 175.287 174.580 0.707 RESID 99 (N): CA 52.990 52.990 52.140 0.850 RESID 99 (N): CB 40.491 40.491 41.751 -1.260 RESID 99 (N): H 8.759 8.759 8.562 0.197 RESID 100 (V): N 121.385 121.385 116.372 5.013 RESID 100 (V): HA 3.748 3.748 4.190 -0.442 RESID 100 (V): C 174.956 174.956 176.216 -1.260 RESID 100 (V): CA 63.843 63.843 62.651 1.192 RESID 100 (V): CB 32.443 32.443 32.151 0.292 RESID 100 (V): H 8.717 8.717 7.931 0.786 RESID 101 (V): N 112.736 112.736 117.379 -4.643 RESID 101 (V): HA 4.645 4.645 4.504 0.141 RESID 101 (V): C 175.577 175.577 175.017 0.560 RESID 101 (V): CA 59.963 59.963 61.329 -1.366 RESID 101 (V): CB 33.041 33.041 33.691 -0.650 RESID 101 (V): H 8.802 8.802 8.710 0.092 RESID 102 (A): N 122.104 122.104 122.632 -0.528 RESID 102 (A): HA 4.807 4.807 5.113 -0.306 RESID 102 (A): C 176.046 176.046 174.989 1.057 RESID 102 (A): CA 53.254 53.254 50.646 2.608 RESID 102 (A): CB 21.625 21.625 21.997 -0.371 RESID 102 (A): H 7.677 7.677 7.756 -0.079 RESID 103 (I): N 118.218 118.218 123.169 -4.951 RESID 103 (I): HA 4.027 4.027 4.527 -0.500 RESID 103 (I): C 173.118 173.118 173.872 -0.754 RESID 103 (I): CA 62.227 62.227 60.526 1.701 RESID 103 (I): CB 42.471 42.471 41.394 1.077 RESID 103 (I): H 8.102 8.102 8.867 -0.765 RESID 104 (N): N 125.938 125.938 126.716 -0.778 RESID 104 (N): HA 5.686 5.686 5.360 0.326 RESID 104 (N): C 174.870 174.870 173.695 1.175 RESID 104 (N): CA 52.553 52.553 52.367 0.186 RESID 104 (N): CB 38.852 38.852 40.601 -1.749 RESID 104 (N): H 8.668 8.668 9.045 -0.377 RESID 105 (V): N 114.631 114.631 120.535 -5.904 RESID 105 (V): HA 5.205 5.205 5.101 0.104 RESID 105 (V): C 174.788 174.788 173.845 0.943 RESID 105 (V): CA 57.979 57.979 60.269 -2.290 RESID 105 (V): CB 36.040 36.040 34.424 1.616 RESID 105 (V): H 8.933 8.933 8.999 -0.066 RESID 106 (E): N 118.347 118.347 125.244 -6.897 RESID 106 (E): HA 5.080 5.080 5.030 0.050 RESID 106 (E): C 174.777 174.777 174.780 -0.003 RESID 106 (E): CA 54.967 54.967 55.373 -0.406 RESID 106 (E): CB 33.643 33.643 34.212 -0.569 RESID 106 (E): H 8.814 8.814 8.863 -0.049 RESID 107 (S): N 115.335 115.335 118.298 -2.963 RESID 107 (S): HA 5.266 5.266 4.766 0.500 RESID 107 (S): C 175.787 175.787 174.588 1.199 RESID 107 (S): CA 55.888 55.888 56.470 -0.582 RESID 107 (S): CB 65.921 65.921 64.783 1.138 RESID 107 (S): H 8.576 8.576 8.412 0.164 RESID 108 (G): N 117.567 117.567 112.101 5.466 RESID 108 (G): C 173.959 173.959 174.637 -0.678 RESID 108 (G): CA 44.677 44.677 44.876 -0.199 RESID 108 (G): H 9.532 9.532 8.707 0.825 RESID 109 (D): N 122.108 122.108 121.367 0.741 RESID 109 (D): HA 4.801 4.801 4.827 -0.026 RESID 109 (D): C 176.203 176.203 175.702 0.501 RESID 109 (D): CA 52.134 52.134 52.915 -0.781 RESID 109 (D): CB 39.342 39.342 42.669 -3.327 RESID 109 (D): H 8.605 8.605 7.618 0.987 RESID 110 (D): N 116.197 116.197 117.271 -1.074 RESID 110 (D): HA 4.222 4.222 4.543 -0.321 RESID 110 (D): C 175.951 175.951 176.312 -0.361 RESID 110 (D): CA 55.198 55.198 53.834 1.363 RESID 110 (D): CB 38.630 38.630 40.628 -1.998 RESID 110 (D): H 9.087 9.087 8.527 0.560 RESID 111 (G): N 103.841 103.841 107.040 -3.199 RESID 111 (G): C 173.924 173.924 175.095 -1.171 RESID 111 (G): CA 45.163 45.163 44.998 0.165 RESID 111 (G): H 8.930 8.930 8.380 0.550 RESID 112 (Q): N 121.626 121.626 119.376 2.250 RESID 112 (Q): HA 4.070 4.070 4.112 -0.042 RESID 112 (Q): C 176.431 176.431 175.871 0.560 RESID 112 (Q): CA 58.273 58.273 58.498 -0.225 RESID 112 (Q): CB 27.693 27.693 29.287 -1.594 RESID 112 (Q): H 7.351 7.351 8.654 -1.303 RESID 113 (T): N 112.322 112.322 106.613 5.709 RESID 113 (T): HA 5.331 5.331 5.177 0.154 RESID 113 (T): C 174.452 174.452 172.710 1.742 RESID 113 (T): CA 59.739 59.739 59.306 0.433 RESID 113 (T): CB 71.773 71.773 72.265 -0.492 RESID 113 (T): H 10.053 10.053 7.474 2.579 RESID 114 (L): N 122.083 122.083 123.274 -1.191 RESID 114 (L): HA 4.581 4.581 4.678 -0.097 RESID 114 (L): C 175.113 175.113 173.982 1.131 RESID 114 (L): CA 52.905 52.905 54.458 -1.553 RESID 114 (L): CB 47.033 47.033 45.315 1.718 RESID 114 (L): H 8.978 8.978 9.081 -0.103 RESID 115 (N): N 118.846 118.846 124.324 -5.478 RESID 115 (N): HA 5.770 5.770 5.748 0.022 RESID 115 (N): C 174.788 174.788 174.876 -0.088 RESID 115 (N): CA 52.342 52.342 51.412 0.930 RESID 115 (N): CB 43.414 43.414 42.785 0.629 RESID 115 (N): H 8.837 8.837 7.970 0.867 RESID 116 (G): N 109.661 109.661 107.824 1.837 RESID 116 (G): C 172.452 172.452 172.424 0.028 RESID 116 (G): CA 46.471 46.471 46.341 0.130 RESID 116 (G): H 8.625 8.625 8.962 -0.337 RESID 117 (T): N 120.009 120.009 114.174 5.835 RESID 117 (T): HA 5.556 5.556 5.380 0.176 RESID 117 (T): C 171.619 171.619 173.326 -1.707 RESID 117 (T): CA 59.373 59.373 60.302 -0.929 RESID 117 (T): CB 72.777 72.777 72.519 0.258 RESID 117 (T): H 8.911 8.911 8.974 -0.063 RESID 118 (M): N 115.550 115.550 118.571 -3.021 RESID 118 (M): HA 4.889 4.889 5.457 -0.568 RESID 118 (M): C 172.707 172.707 174.140 -1.433 RESID 118 (M): CA 54.714 54.714 54.619 0.095 RESID 118 (M): CB 33.663 33.663 37.364 -3.701 RESID 118 (M): H 9.159 9.159 9.382 -0.223 RESID 119 (T): N 113.716 113.716 117.677 -3.961 RESID 119 (T): HA 4.682 4.682 5.262 -0.580 RESID 119 (T): C 173.952 173.952 173.847 0.105 RESID 119 (T): CA 61.395 61.395 61.306 0.089 RESID 119 (T): CB 71.746 71.746 71.595 0.151 RESID 119 (T): H 8.685 8.685 8.864 -0.179 RESID 120 (Y): N 129.153 129.153 125.165 3.988 RESID 120 (Y): HA 4.800 4.800 4.752 0.048 RESID 120 (Y): C 175.214 175.214 177.522 -2.308 RESID 120 (Y): CA 58.877 58.877 59.010 -0.133 RESID 120 (Y): CB 40.502 40.502 39.203 1.299 RESID 120 (Y): H 10.107 10.107 8.163 1.944 RESID 121 (A): N 119.947 119.947 124.529 -4.582 RESID 121 (A): HA 4.004 4.004 4.131 -0.127 RESID 121 (A): C 178.456 178.456 177.152 1.304 RESID 121 (A): CA 53.956 53.956 54.416 -0.460 RESID 121 (A): CB 18.710 18.710 18.972 -0.262 RESID 121 (A): H 8.704 8.704 8.419 0.285 RESID 122 (G): N 111.186 111.186 103.448 7.738 RESID 122 (G): C 173.949 173.949 174.026 -0.077 RESID 122 (G): CA 45.002 45.002 45.166 -0.164 RESID 122 (G): H 8.792 8.792 8.280 0.512 RESID 123 (E): N 120.099 120.099 120.041 0.058 RESID 123 (E): HA 4.705 4.705 4.467 0.238 RESID 123 (E): C 175.912 175.912 177.084 -1.172 RESID 123 (E): CA 54.414 54.414 55.969 -1.555 RESID 123 (E): CB 32.784 32.784 30.382 2.402 RESID 123 (E): H 8.072 8.072 8.251 -0.179 RESID 124 (G): N 105.303 105.303 108.614 -3.311 RESID 124 (G): CA 43.802 43.802 44.338 -0.536 RESID 124 (G): H 7.939 7.939 7.632 0.307 RESID 125 (P): HA 4.935 4.935 5.247 -0.312 RESID 125 (P): C 177.788 177.788 176.242 1.546 RESID 125 (P): CA 63.131 63.131 62.439 0.692 RESID 125 (P): CB 31.859 31.859 31.906 -0.047 RESID 126 (I): N 117.387 117.387 119.214 -1.827 RESID 126 (I): HA 4.899 4.899 4.765 0.134 RESID 126 (I): C 175.625 175.625 174.859 0.766 RESID 126 (I): CA 59.453 59.453 59.048 0.405 RESID 126 (I): CB 42.548 42.548 41.493 1.055 RESID 126 (I): H 9.599 9.599 9.052 0.547 RESID 127 (G): N 106.753 106.753 108.285 -1.532 RESID 127 (G): C 173.627 173.627 172.687 0.940 RESID 127 (G): CA 46.283 46.283 44.656 1.627 RESID 127 (G): H 8.840 8.840 8.814 0.026 RESID 128 (F): N 124.826 124.826 126.154 -1.328 RESID 128 (F): HA 4.944 4.944 5.170 -0.226 RESID 128 (F): C 173.087 173.087 173.352 -0.265 RESID 128 (F): CA 57.009 57.009 56.544 0.465 RESID 128 (F): CB 43.160 43.160 43.312 -0.152 RESID 128 (F): H 8.924 8.924 9.012 -0.088 RESID 129 (K): N 131.518 131.518 128.151 3.367 RESID 129 (K): HA 4.883 4.883 4.804 0.079 RESID 129 (K): C 173.863 173.863 173.908 -0.045 RESID 129 (K): CA 55.735 55.735 54.485 1.250 RESID 129 (K): CB 34.721 34.721 35.561 -0.840 RESID 129 (K): H 8.201 8.201 8.100 0.101 RESID 130 (G): N 114.030 114.030 113.541 0.489 RESID 130 (G): C 171.951 171.951 172.458 -0.507 RESID 130 (G): CA 43.787 43.787 43.694 0.093 RESID 130 (G): H 9.325 9.325 8.756 0.569 RESID 131 (T): N 120.583 120.583 120.905 -0.322 RESID 131 (T): HA 4.939 4.939 4.740 0.199 RESID 131 (T): C 173.118 173.118 173.366 -0.248 RESID 131 (T): CA 61.266 61.266 61.427 -0.161 RESID 131 (T): CB 70.392 70.392 72.378 -1.986 RESID 131 (T): H 8.916 8.916 8.811 0.105 RESID 132 (L): N 130.774 130.774 129.449 1.325 RESID 132 (L): HA 3.500 3.500 3.906 -0.406 RESID 132 (L): C 176.574 176.574 176.039 0.535 RESID 132 (L): CA 56.187 56.187 55.503 0.684 RESID 132 (L): CB 42.447 42.447 42.313 0.134 RESID 132 (L): H 8.527 8.527 8.796 -0.269 N HA C CA CB H RESID 4 (Y): -4.187 0.024 1.195 -0.312 -0.629 -0.049 RESID 5 (N): 0.505 0.192 1.263 0.239 -2.052 -0.193 RESID 6 (V): 2.149 -0.136 0.329 0.638 -0.451 -0.062 RESID 7 (E): -2.598 0.080 -0.268 -0.949 1.488 -0.101 RESID 8 (N): -5.253 0.242 -0.992 -0.885 2.902 0.027 RESID 9 (Q): -2.574 -0.081 -0.170 -0.019 -1.099 -1.553 RESID 10 (W): 3.932 -0.099 -1.008 -0.170 -1.681 0.781 RESID 11 (G): -3.932 ----- 0.530 0.203 ----- -0.236 RESID 12 (G): 1.644 ----- -0.045 -0.898 ----- 0.622 RESID 13 (S): -4.140 -0.254 0.331 0.204 -0.461 -0.351 RESID 14 (S): 0.464 0.221 -0.711 -1.042 -0.094 0.483 RESID 15 (A): 0.416 -0.052 ----- 0.732 0.077 -0.019 RESID 16 (P): ----- 0.101 0.236 0.036 -0.458 ----- RESID 17 (W): 0.473 -0.076 -0.178 -0.027 -1.463 0.271 RESID 18 (N): -0.711 0.047 0.734 -0.412 0.962 0.463 RESID 19 (E): -2.421 -0.081 -0.079 0.972 -0.513 -0.009 RESID 20 (G): -1.659 ----- 1.356 0.291 ----- 0.035 RESID 21 (G): 1.389 ----- -0.591 -0.454 ----- 0.695 RESID 22 (Q): -1.259 0.661 1.359 0.103 -1.113 0.063 RESID 23 (W): 4.407 0.064 ----- 0.463 -1.248 0.349 RESID 24 (E): 1.562 0.391 -1.031 0.290 -1.162 0.757 RESID 25 (I): -3.413 0.303 1.135 -0.273 0.376 0.648 RESID 26 (G): -2.376 ----- -2.944 -0.927 ----- -4.112 RESID 27 (S): -5.969 0.183 -0.332 -1.636 0.276 -0.733 RESID 28 (R): -0.445 0.076 0.998 -0.433 -0.984 -0.169 RESID 29 (S): 0.884 -0.154 -0.485 0.479 -0.631 0.008 RESID 30 (D): -2.036 0.036 -1.300 -2.380 -0.567 0.285 RESID 31 (Q): 0.013 -0.023 -0.818 0.277 3.351 -0.865 RESID 32 (N): 0.461 0.046 0.451 -0.325 -0.970 0.005 RESID 33 (V): 1.898 -0.555 -1.280 0.917 0.291 -0.353 RESID 34 (V): -6.265 0.102 0.739 -1.308 -0.290 -0.054 RESID 35 (A): 1.079 -0.205 1.107 1.908 -0.752 -0.067 RESID 36 (I): -2.636 -0.411 -0.685 1.168 0.750 -0.834 RESID 37 (N): -0.816 0.100 1.050 0.109 -1.899 -0.557 RESID 38 (V): -4.501 0.256 1.112 -2.255 0.612 0.058 RESID 39 (E): -3.478 -0.352 -1.172 0.904 -1.323 -0.464 RESID 40 (S): -2.976 0.327 0.407 -2.145 2.347 -0.149 RESID 41 (G): 5.705 ----- -0.586 -0.878 ----- 0.947 RESID 42 (D): 1.152 -0.102 -0.209 -1.134 -3.161 0.699 RESID 43 (D): -4.588 -0.320 -0.677 0.751 -0.196 0.368 RESID 44 (G): -3.364 ----- -1.531 -0.580 ----- 0.883 RESID 45 (Q): 3.280 -0.029 0.913 -0.229 -0.939 -1.081 RESID 46 (T): 2.905 -0.121 0.903 -0.219 1.295 2.460 RESID 47 (L): -5.515 0.044 0.603 -0.885 3.410 -0.545 RESID 48 (N): -4.009 -0.232 -0.637 1.116 0.848 -0.278 RESID 49 (G): 0.044 ----- 0.037 0.151 ----- -0.312 RESID 50 (T): 6.107 -0.076 -1.605 -0.590 0.416 -0.158 RESID 51 (M): -6.722 -0.121 -2.188 -0.009 -3.264 -0.019 RESID 52 (T): -3.473 -0.305 0.455 0.088 0.696 -0.002 RESID 53 (Y): 3.266 -0.308 -0.852 1.460 0.010 1.491 RESID 54 (A): -3.614 -0.372 0.196 0.391 -0.201 0.120 RESID 55 (G): 0.300 ----- -0.427 -0.684 ----- -0.006 RESID 56 (E): 0.393 -0.072 -0.176 -0.599 0.082 0.080 RESID 57 (G): -2.675 ----- ----- 0.470 ----- -0.310 RESID 58 (P): ----- 0.016 1.324 -0.070 -0.367 ----- RESID 59 (I): 0.731 0.278 0.466 0.811 0.349 0.857 RESID 60 (G): -0.578 ----- 1.324 1.937 ----- 0.460 RESID 61 (F): -0.516 -0.550 -0.127 0.546 -0.234 -0.433 RESID 62 (R): 2.317 -0.059 -0.417 1.082 -1.400 -0.242 RESID 63 (A): -6.077 -0.042 0.477 -0.024 1.810 -0.089 RESID 64 (T): -0.412 -0.512 -0.550 0.249 -1.108 -0.202 RESID 65 (L): 0.425 -0.347 0.700 0.618 -0.535 0.069 RESID 66 (L): 0.630 -0.085 0.606 -1.068 -0.229 0.304 RESID 67 (G): -0.084 ----- -0.443 -2.116 ----- -1.042 RESID 68 (N): 4.871 -0.476 -0.001 1.417 -2.226 1.381 RESID 69 (N): -7.013 -0.786 -2.825 2.167 -2.239 0.220 RESID 70 (S): -2.494 0.428 0.608 -2.149 0.265 -0.053 RESID 71 (Y): -1.490 0.092 ----- -0.056 -0.112 -0.202 RESID 72 (E): -0.199 -0.049 0.681 0.154 -1.882 -0.393 RESID 73 (V): 1.266 -0.002 0.652 0.627 0.694 -0.529 RESID 74 (E): -2.321 0.108 -0.463 -0.688 2.063 -0.004 RESID 75 (N): -6.168 0.559 -0.781 0.299 3.455 0.335 RESID 76 (Q): -0.181 -0.371 -1.024 0.346 -0.963 -1.672 RESID 77 (W): -0.876 0.190 -0.032 -0.422 0.346 -0.091 RESID 78 (G): -4.049 ----- 1.182 -0.455 ----- 0.753 RESID 79 (G): 3.240 ----- -0.166 -1.699 ----- -0.013 RESID 80 (D): -3.046 -0.328 2.087 2.044 -1.673 0.528 RESID 81 (S): -3.267 0.394 0.571 -1.624 0.733 -0.463 RESID 82 (A): 3.607 -0.030 ----- -0.259 -1.030 -0.509 RESID 83 (P): ----- 0.146 0.058 -0.325 -0.165 ----- RESID 84 (W): -0.016 -0.321 0.428 0.272 -1.684 0.364 RESID 85 (H): -1.381 -0.057 0.106 -1.568 -2.117 0.211 RESID 86 (S): -0.964 0.225 0.732 0.059 -0.973 0.038 RESID 87 (G): 3.448 ----- 0.214 -0.098 ----- 0.163 RESID 88 (G): -0.012 ----- -0.615 -0.320 ----- 0.144 RESID 89 (N): -2.710 0.185 0.216 -1.218 -1.526 -0.169 RESID 90 (W): 2.029 0.031 0.018 0.102 -0.489 -0.093 RESID 91 (I): 1.922 0.302 0.033 0.023 1.003 0.855 RESID 92 (L): -4.247 0.327 -1.274 -1.222 2.394 -0.482 RESID 93 (G): -4.090 ----- -1.622 -1.902 ----- -4.814 RESID 94 (S): -2.542 0.353 1.379 -3.459 2.355 -0.771 RESID 95 (R): 2.820 -0.045 -0.926 1.133 0.340 1.604 RESID 96 (E): -3.755 0.199 -0.331 -2.305 0.563 -0.248 RESID 97 (N): -0.236 -0.298 0.125 0.237 -0.562 0.265 RESID 98 (Q): 0.241 -0.141 0.313 -0.205 -0.479 0.027 RESID 99 (N): 2.223 -0.060 0.707 0.850 -1.260 0.197 RESID 100 (V): 5.013 -0.442 -1.260 1.192 0.292 0.786 RESID 101 (V): -4.643 0.141 0.560 -1.366 -0.650 0.092 RESID 102 (A): -0.528 -0.306 1.057 2.608 -0.371 -0.079 RESID 103 (I): -4.951 -0.500 -0.754 1.701 1.077 -0.765 RESID 104 (N): -0.778 0.326 1.175 0.186 -1.749 -0.377 RESID 105 (V): -5.904 0.104 0.943 -2.290 1.616 -0.066 RESID 106 (E): -6.897 0.050 -0.003 -0.406 -0.569 -0.049 RESID 107 (S): -2.963 0.500 1.199 -0.582 1.138 0.164 RESID 108 (G): 5.466 ----- -0.678 -0.199 ----- 0.825 RESID 109 (D): 0.741 -0.026 0.501 -0.781 -3.327 0.987 RESID 110 (D): -1.074 -0.321 -0.361 1.363 -1.998 0.560 RESID 111 (G): -3.199 ----- -1.171 0.165 ----- 0.550 RESID 112 (Q): 2.250 -0.042 0.560 -0.225 -1.594 -1.303 RESID 113 (T): 5.709 0.154 1.742 0.433 -0.492 2.579 RESID 114 (L): -1.191 -0.097 1.131 -1.553 1.718 -0.103 RESID 115 (N): -5.478 0.022 -0.088 0.930 0.629 0.867 RESID 116 (G): 1.837 ----- 0.028 0.130 ----- -0.337 RESID 117 (T): 5.835 0.176 -1.707 -0.929 0.258 -0.063 RESID 118 (M): -3.021 -0.568 -1.433 0.095 -3.701 -0.223 RESID 119 (T): -3.961 -0.580 0.105 0.089 0.151 -0.179 RESID 120 (Y): 3.988 0.048 -2.308 -0.133 1.299 1.944 RESID 121 (A): -4.582 -0.127 1.304 -0.460 -0.262 0.285 RESID 122 (G): 7.738 ----- -0.077 -0.164 ----- 0.512 RESID 123 (E): 0.058 0.238 -1.172 -1.555 2.402 -0.179 RESID 124 (G): -3.311 ----- ----- -0.536 ----- 0.307 RESID 125 (P): ----- -0.312 1.546 0.692 -0.047 ----- RESID 126 (I): -1.827 0.134 0.766 0.405 1.055 0.547 RESID 127 (G): -1.532 ----- 0.940 1.627 ----- 0.026 RESID 128 (F): -1.328 -0.226 -0.265 0.465 -0.152 -0.088 RESID 129 (K): 3.367 0.079 -0.045 1.250 -0.840 0.101 RESID 130 (G): 0.489 ----- -0.507 0.093 ----- 0.569 RESID 131 (T): -0.322 0.199 -0.248 -0.161 -1.986 0.105 RESID 132 (L): 1.325 -0.406 0.535 0.684 0.134 -0.269 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 126 Average Difference: 0.770 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 154 Average Difference: 0.023 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 124 Average Difference: -0.005 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 130 Average Difference: 0.105 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 106 Average Difference: 0.190 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.857 ppm Count: 126 Average Difference: -0.025 +/- 0.861 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 123.921 -0.719 RESID 3 (L): HA 5.157 5.157 4.917 0.240 RESID 3 (L): C 175.786 175.786 174.991 0.795 RESID 3 (L): CA 54.284 54.284 54.456 -0.172 RESID 3 (L): CB 43.330 43.330 43.209 0.121 RESID 3 (L): H 8.711 8.711 8.258 0.453 RESID 4 (Y): N 120.906 120.906 125.292 -4.386 RESID 4 (Y): HA 5.024 5.024 4.922 0.102 RESID 4 (Y): C 175.953 175.953 174.588 1.365 RESID 4 (Y): CA 56.377 56.377 57.118 -0.741 RESID 4 (Y): CB 41.655 41.655 42.028 -0.373 RESID 4 (Y): H 9.142 9.142 9.516 -0.374 RESID 5 (N): N 120.496 120.496 121.299 -0.803 RESID 5 (N): HA 5.116 5.116 4.926 0.190 RESID 5 (N): C 174.953 174.953 173.905 1.048 RESID 5 (N): CA 52.947 52.947 52.307 0.639 RESID 5 (N): CB 38.891 38.891 39.668 -0.777 RESID 5 (N): H 8.787 8.787 9.015 -0.228 RESID 6 (V): N 127.428 127.428 127.800 -0.372 RESID 6 (V): HA 4.362 4.362 4.117 0.245 RESID 6 (V): C 174.955 174.955 174.664 0.291 RESID 6 (V): CA 61.433 61.433 61.601 -0.168 RESID 6 (V): CB 33.331 33.331 31.440 1.891 RESID 6 (V): H 8.806 8.806 7.836 0.970 RESID 7 (E): N 124.355 124.355 128.369 -4.014 RESID 7 (E): HA 4.982 4.982 4.529 0.453 RESID 7 (E): C 174.551 174.551 175.047 -0.496 RESID 7 (E): CA 53.789 53.789 55.682 -1.893 RESID 7 (E): CB 34.567 34.567 31.547 3.020 RESID 7 (E): H 8.800 8.800 8.713 0.087 RESID 8 (N): N 116.231 116.231 120.797 -4.566 RESID 8 (N): HA 6.041 6.041 5.725 0.316 RESID 8 (N): C 172.709 172.709 173.429 -0.720 RESID 8 (N): CA 51.617 51.617 52.172 -0.555 RESID 8 (N): CB 45.585 45.585 43.700 1.885 RESID 8 (N): H 9.320 9.320 9.021 0.299 RESID 9 (Q): N 120.762 120.762 121.041 -0.279 RESID 9 (Q): HA 4.174 4.174 4.424 -0.250 RESID 9 (Q): C 173.454 173.454 174.471 -1.017 RESID 9 (Q): CA 53.960 53.960 54.214 -0.254 RESID 9 (Q): CB 30.691 30.691 29.999 0.692 RESID 9 (Q): H 6.887 6.887 8.562 -1.675 RESID 10 (W): N 127.775 127.775 125.514 2.261 RESID 10 (W): HA 4.988 4.988 5.072 -0.084 RESID 10 (W): C 175.281 175.281 175.626 -0.345 RESID 10 (W): CA 56.293 56.293 56.342 -0.049 RESID 10 (W): CB 29.742 29.742 29.795 -0.053 RESID 10 (W): H 8.518 8.518 8.172 0.346 RESID 11 (G): N 107.838 107.838 108.915 -1.077 RESID 11 (G): C 174.733 174.733 174.256 0.477 RESID 11 (G): CA 44.836 44.836 44.476 0.360 RESID 11 (G): H 8.461 8.461 8.194 0.267 RESID 12 (G): N 109.696 109.696 108.120 1.576 RESID 12 (G): C 174.133 174.133 174.834 -0.701 RESID 12 (G): CA 43.789 43.789 44.400 -0.611 RESID 12 (G): H 8.138 8.138 7.399 0.739 RESID 13 (S): N 111.308 111.308 114.501 -3.193 RESID 13 (S): HA 4.092 4.092 4.445 -0.353 RESID 13 (S): C 175.622 175.622 175.412 0.210 RESID 13 (S): CA 60.494 60.494 59.916 0.578 RESID 13 (S): CB 63.028 63.028 63.564 -0.536 RESID 13 (S): H 8.215 8.215 8.573 -0.358 RESID 14 (S): N 115.290 115.290 115.323 -0.033 RESID 14 (S): HA 4.566 4.566 4.438 0.128 RESID 14 (S): C 173.532 173.532 174.508 -0.976 RESID 14 (S): CA 57.317 57.317 57.818 -0.501 RESID 14 (S): CB 63.230 63.230 63.223 0.007 RESID 14 (S): H 8.213 8.213 7.811 0.402 RESID 15 (A): N 126.470 126.470 126.684 -0.214 RESID 15 (A): HA 4.403 4.403 4.430 -0.027 RESID 15 (A): CA 50.464 50.464 49.896 0.568 RESID 15 (A): CB 18.229 18.229 18.358 -0.129 RESID 15 (A): H 7.308 7.308 7.342 -0.034 RESID 16 (P): HA 4.409 4.409 4.284 0.125 RESID 16 (P): C 175.627 175.627 175.641 -0.014 RESID 16 (P): CA 62.392 62.392 62.306 0.085 RESID 16 (P): CB 32.137 32.137 32.608 -0.470 RESID 17 (W): N 120.228 120.228 119.013 1.215 RESID 17 (W): HA 4.318 4.318 4.686 -0.368 RESID 17 (W): C 175.951 175.951 176.458 -0.507 RESID 17 (W): CA 56.915 56.915 56.979 -0.064 RESID 17 (W): CB 29.409 29.409 30.411 -1.002 RESID 17 (W): H 8.380 8.380 8.129 0.251 RESID 18 (N): N 120.663 120.663 119.326 1.337 RESID 18 (N): HA 5.086 5.086 5.001 0.085 RESID 18 (N): C 174.793 174.793 173.682 1.111 RESID 18 (N): CA 51.601 51.601 52.207 -0.606 RESID 18 (N): CB 42.648 42.648 41.082 1.566 RESID 18 (N): H 9.094 9.094 8.849 0.245 RESID 19 (E): N 122.202 122.202 121.989 0.213 RESID 19 (E): HA 4.139 4.139 5.056 -0.917 RESID 19 (E): C 176.869 176.869 176.442 0.427 RESID 19 (E): CA 58.600 58.600 55.402 3.198 RESID 19 (E): CB 29.382 29.382 30.512 -1.130 RESID 19 (E): H 9.013 9.013 8.631 0.382 RESID 20 (G): N 112.893 112.893 110.711 2.182 RESID 20 (G): C 174.878 174.878 173.314 1.564 RESID 20 (G): CA 44.995 44.995 44.926 0.069 RESID 20 (G): H 8.926 8.926 8.701 0.225 RESID 21 (G): N 110.354 110.354 107.953 2.401 RESID 21 (G): C 171.623 171.623 172.056 -0.433 RESID 21 (G): CA 44.398 44.398 45.331 -0.933 RESID 21 (G): H 8.258 8.258 7.857 0.401 RESID 22 (Q): N 117.541 117.541 118.251 -0.710 RESID 22 (Q): HA 5.677 5.677 5.050 0.627 RESID 22 (Q): C 175.957 175.957 174.729 1.228 RESID 22 (Q): CA 54.944 54.944 54.623 0.321 RESID 22 (Q): CB 31.085 31.085 31.479 -0.394 RESID 22 (Q): H 8.564 8.564 8.620 -0.056 RESID 23 (W): N 127.208 127.208 123.872 3.336 RESID 23 (W): HA 5.199 5.199 5.051 0.148 RESID 23 (W): CA 54.531 54.531 54.697 -0.166 RESID 23 (W): CB 31.683 31.683 32.390 -0.707 RESID 23 (W): H 9.347 9.347 8.919 0.428 RESID 24 (E): N 123.504 123.504 119.823 3.681 RESID 24 (E): HA 5.508 5.508 5.257 0.251 RESID 24 (E): C 174.222 174.222 176.350 -2.128 RESID 24 (E): CA 55.591 55.591 55.081 0.509 RESID 24 (E): CB 30.615 30.615 32.423 -1.808 RESID 24 (E): H 9.296 9.296 8.529 0.767 RESID 25 (I): N 123.447 123.447 126.160 -2.713 RESID 25 (I): HA 3.436 3.436 3.795 -0.359 RESID 25 (I): C 175.790 175.790 174.873 0.917 RESID 25 (I): CA 59.627 59.627 61.112 -1.485 RESID 25 (I): CB 40.952 40.952 38.935 2.017 RESID 25 (I): H 8.635 8.635 7.895 0.740 RESID 26 (G): N 111.544 111.544 107.681 3.863 RESID 26 (G): C 172.122 172.122 173.661 -1.539 RESID 26 (G): CA 44.078 44.078 44.120 -0.042 RESID 26 (G): H 3.381 3.381 7.517 -4.136 RESID 27 (S): N 112.279 112.279 117.060 -4.781 RESID 27 (S): HA 4.876 4.876 4.608 0.268 RESID 27 (S): C 174.113 174.113 174.798 -0.685 RESID 27 (S): CA 56.954 56.954 58.101 -1.147 RESID 27 (S): CB 64.554 64.554 64.796 -0.242 RESID 27 (S): H 8.212 8.212 8.664 -0.452 RESID 28 (R): N 120.872 120.872 122.121 -1.249 RESID 28 (R): HA 4.763 4.763 4.643 0.120 RESID 28 (R): C 176.119 176.119 175.164 0.955 RESID 28 (R): CA 55.117 55.117 55.519 -0.402 RESID 28 (R): CB 31.830 31.830 32.417 -0.587 RESID 28 (R): H 7.849 7.849 8.083 -0.234 RESID 29 (S): N 118.985 118.985 118.600 0.385 RESID 29 (S): HA 4.192 4.192 4.430 -0.238 RESID 29 (S): C 174.622 174.622 174.165 0.457 RESID 29 (S): CA 60.072 60.072 59.054 1.018 RESID 29 (S): CB 62.876 62.876 63.688 -0.812 RESID 29 (S): H 8.892 8.892 8.730 0.162 RESID 30 (D): N 117.632 117.632 120.700 -3.068 RESID 30 (D): HA 4.618 4.618 4.345 0.273 RESID 30 (D): C 175.101 175.101 174.706 0.395 RESID 30 (D): CA 53.052 53.052 55.433 -2.381 RESID 30 (D): CB 40.523 40.523 39.946 0.577 RESID 30 (D): H 8.441 8.441 8.755 -0.314 RESID 31 (Q): N 118.273 118.273 117.196 1.077 RESID 31 (Q): HA 4.485 4.485 4.509 -0.024 RESID 31 (Q): C 173.453 173.453 173.660 -0.207 RESID 31 (Q): CA 54.868 54.868 55.170 -0.302 RESID 31 (Q): CB 33.249 33.249 29.959 3.290 RESID 31 (Q): H 7.029 7.029 7.777 -0.748 RESID 32 (N): N 120.865 120.865 119.805 1.060 RESID 32 (N): HA 5.120 5.120 4.962 0.158 RESID 32 (N): C 175.198 175.198 174.746 0.452 RESID 32 (N): CA 51.869 51.869 52.182 -0.313 RESID 32 (N): CB 39.630 39.630 40.227 -0.597 RESID 32 (N): H 8.713 8.713 8.274 0.439 RESID 33 (V): N 122.111 122.111 121.375 0.736 RESID 33 (V): HA 3.705 3.705 4.297 -0.592 RESID 33 (V): C 174.950 174.950 175.874 -0.924 RESID 33 (V): CA 63.847 63.847 62.473 1.374 RESID 33 (V): CB 32.350 32.350 31.599 0.751 RESID 33 (V): H 8.542 8.542 8.872 -0.330 RESID 34 (V): N 113.282 113.282 119.065 -5.783 RESID 34 (V): HA 4.645 4.645 4.416 0.229 RESID 34 (V): C 175.574 175.574 174.507 1.067 RESID 34 (V): CA 59.974 59.974 60.975 -1.001 RESID 34 (V): CB 33.029 33.029 32.542 0.487 RESID 34 (V): H 8.744 8.744 8.949 -0.205 RESID 35 (A): N 122.102 122.102 121.425 0.677 RESID 35 (A): HA 4.803 4.803 4.817 -0.014 RESID 35 (A): C 175.947 175.947 174.827 1.120 RESID 35 (A): CA 53.250 53.250 51.683 1.567 RESID 35 (A): CB 21.628 21.628 22.335 -0.707 RESID 35 (A): H 7.677 7.677 7.796 -0.119 RESID 36 (I): N 118.005 118.005 120.517 -2.512 RESID 36 (I): HA 4.028 4.028 4.265 -0.237 RESID 36 (I): C 173.116 173.116 173.801 -0.685 RESID 36 (I): CA 62.182 62.182 61.310 0.872 RESID 36 (I): CB 42.485 42.485 41.531 0.954 RESID 36 (I): H 8.126 8.126 8.834 -0.708 RESID 37 (N): N 125.632 125.632 126.172 -0.540 RESID 37 (N): HA 5.681 5.681 5.759 -0.078 RESID 37 (N): C 174.854 174.854 174.327 0.527 RESID 37 (N): CA 52.530 52.530 52.504 0.026 RESID 37 (N): CB 38.853 38.853 40.185 -1.332 RESID 37 (N): H 8.577 8.577 9.013 -0.436 RESID 38 (V): N 114.223 114.223 117.988 -3.765 RESID 38 (V): HA 5.203 5.203 4.629 0.574 RESID 38 (V): C 174.854 174.854 173.443 1.411 RESID 38 (V): CA 57.980 57.980 59.503 -1.523 RESID 38 (V): CB 36.044 36.044 35.266 0.778 RESID 38 (V): H 8.874 8.874 7.904 0.970 RESID 39 (E): N 118.277 118.277 119.138 -0.861 RESID 39 (E): HA 5.082 5.082 5.112 -0.030 RESID 39 (E): C 174.548 174.548 175.431 -0.883 RESID 39 (E): CA 54.993 54.993 53.955 1.038 RESID 39 (E): CB 33.578 33.578 34.170 -0.592 RESID 39 (E): H 8.761 8.761 9.197 -0.436 RESID 40 (S): N 114.960 114.960 118.653 -3.693 RESID 40 (S): HA 5.265 5.265 5.237 0.028 RESID 40 (S): C 175.783 175.783 175.002 0.781 RESID 40 (S): CA 55.880 55.880 57.450 -1.570 RESID 40 (S): CB 65.911 65.911 63.861 2.050 RESID 40 (S): H 8.500 8.500 8.494 0.006 RESID 41 (G): N 117.567 117.567 109.857 7.710 RESID 41 (G): C 174.119 174.119 174.741 -0.622 RESID 41 (G): CA 44.688 44.688 45.333 -0.645 RESID 41 (G): H 9.533 9.533 8.428 1.105 RESID 42 (D): N 122.141 122.141 121.273 0.868 RESID 42 (D): HA 4.800 4.800 4.898 -0.098 RESID 42 (D): C 176.121 176.121 177.053 -0.932 RESID 42 (D): CA 52.146 52.146 53.661 -1.515 RESID 42 (D): CB 39.354 39.354 42.232 -2.878 RESID 42 (D): H 8.644 8.644 8.260 0.384 RESID 43 (D): N 116.025 116.025 120.721 -4.696 RESID 43 (D): HA 4.229 4.229 4.512 -0.283 RESID 43 (D): C 176.018 176.018 176.510 -0.492 RESID 43 (D): CA 55.249 55.249 54.645 0.604 RESID 43 (D): CB 38.559 38.559 39.189 -0.630 RESID 43 (D): H 9.111 9.111 8.744 0.367 RESID 44 (G): N 104.263 104.263 107.426 -3.163 RESID 44 (G): C 173.922 173.922 175.250 -1.328 RESID 44 (G): CA 45.301 45.301 45.929 -0.628 RESID 44 (G): H 9.063 9.063 8.204 0.859 RESID 45 (Q): N 121.691 121.691 118.266 3.425 RESID 45 (Q): HA 4.086 4.086 4.328 -0.242 RESID 45 (Q): C 176.284 176.284 175.463 0.821 RESID 45 (Q): CA 58.118 58.118 57.778 0.340 RESID 45 (Q): CB 27.674 27.674 29.003 -1.329 RESID 45 (Q): H 7.356 7.356 8.630 -1.274 RESID 46 (T): N 111.843 111.843 110.337 1.506 RESID 46 (T): HA 5.355 5.355 5.306 0.049 RESID 46 (T): C 174.451 174.451 173.466 0.985 RESID 46 (T): CA 59.644 59.644 60.348 -0.704 RESID 46 (T): CB 72.714 72.714 70.937 1.777 RESID 46 (T): H 10.123 10.123 7.661 2.462 RESID 47 (L): N 119.302 119.302 125.813 -6.511 RESID 47 (L): HA 4.807 4.807 4.955 -0.148 RESID 47 (L): C 175.487 175.487 174.989 0.498 RESID 47 (L): CA 53.070 53.070 53.889 -0.819 RESID 47 (L): CB 48.003 48.003 44.868 3.135 RESID 47 (L): H 8.364 8.364 8.953 -0.589 RESID 48 (N): N 116.844 116.844 118.235 -1.391 RESID 48 (N): HA 5.729 5.729 6.162 -0.433 RESID 48 (N): C 174.460 174.460 174.812 -0.352 RESID 48 (N): CA 52.739 52.739 51.661 1.078 RESID 48 (N): CB 43.413 43.413 42.588 0.825 RESID 48 (N): H 8.748 8.748 9.048 -0.300 RESID 49 (G): N 109.417 109.417 107.424 1.993 RESID 49 (G): C 172.126 172.126 172.584 -0.458 RESID 49 (G): CA 46.491 46.491 46.284 0.207 RESID 49 (G): H 8.744 8.744 8.794 -0.050 RESID 50 (T): N 119.162 119.162 114.751 4.411 RESID 50 (T): HA 5.556 5.556 5.596 -0.040 RESID 50 (T): C 171.790 171.790 172.770 -0.980 RESID 50 (T): CA 59.371 59.371 60.398 -1.027 RESID 50 (T): CB 72.799 72.799 72.638 0.161 RESID 50 (T): H 8.799 8.799 8.204 0.595 RESID 51 (M): N 115.232 115.232 122.020 -6.788 RESID 51 (M): HA 4.886 4.886 4.818 0.068 RESID 51 (M): C 172.708 172.708 173.521 -0.813 RESID 51 (M): CA 54.722 54.722 54.140 0.582 RESID 51 (M): CB 34.557 34.557 37.345 -2.788 RESID 51 (M): H 9.062 9.062 9.337 -0.275 RESID 52 (T): N 113.697 113.697 121.169 -7.472 RESID 52 (T): HA 4.682 4.682 4.845 -0.163 RESID 52 (T): C 173.952 173.952 173.569 0.383 RESID 52 (T): CA 61.395 61.395 61.306 0.089 RESID 52 (T): CB 71.734 71.734 71.388 0.346 RESID 52 (T): H 8.685 8.685 8.834 -0.149 RESID 53 (Y): N 129.086 129.086 125.637 3.449 RESID 53 (Y): HA 4.800 4.800 4.893 -0.093 RESID 53 (Y): C 175.214 175.214 176.248 -1.034 RESID 53 (Y): CA 58.881 58.881 57.911 0.970 RESID 53 (Y): CB 40.512 40.512 39.773 0.739 RESID 53 (Y): H 10.112 10.112 8.942 1.170 RESID 54 (A): N 119.947 119.947 123.632 -3.685 RESID 54 (A): HA 4.002 4.002 4.360 -0.358 RESID 54 (A): C 178.285 178.285 177.782 0.503 RESID 54 (A): CA 53.971 53.971 53.465 0.506 RESID 54 (A): CB 18.717 18.717 18.893 -0.176 RESID 54 (A): H 8.704 8.704 8.745 -0.041 RESID 55 (G): N 110.940 110.940 110.883 0.057 RESID 55 (G): C 173.903 173.903 174.523 -0.620 RESID 55 (G): CA 45.016 45.016 45.572 -0.556 RESID 55 (G): H 8.745 8.745 8.772 -0.027 RESID 56 (E): N 120.073 120.073 121.458 -1.385 RESID 56 (E): HA 4.709 4.709 4.710 -0.001 RESID 56 (E): C 175.906 175.906 176.385 -0.479 RESID 56 (E): CA 54.423 54.423 54.992 -0.569 RESID 56 (E): CB 32.824 32.824 31.764 1.060 RESID 56 (E): H 8.039 8.039 7.707 0.332 RESID 57 (G): N 105.298 105.298 107.767 -2.469 RESID 57 (G): CA 43.802 43.802 43.779 0.023 RESID 57 (G): H 7.937 7.937 8.293 -0.356 RESID 58 (P): HA 4.934 4.934 4.475 0.459 RESID 58 (P): C 177.785 177.785 175.935 1.850 RESID 58 (P): CA 63.132 63.132 63.234 -0.102 RESID 58 (P): CB 31.840 31.840 32.285 -0.445 RESID 59 (I): N 117.386 117.386 121.362 -3.976 RESID 59 (I): HA 4.988 4.988 4.478 0.510 RESID 59 (I): C 175.688 175.688 175.620 0.068 RESID 59 (I): CA 59.543 59.543 60.255 -0.712 RESID 59 (I): CB 42.288 42.288 42.567 -0.279 RESID 59 (I): H 9.600 9.600 8.340 1.260 RESID 60 (G): N 107.164 107.164 112.243 -5.079 RESID 60 (G): C 173.787 173.787 172.577 1.210 RESID 60 (G): CA 46.235 46.235 44.608 1.627 RESID 60 (G): H 8.957 8.957 9.151 -0.194 RESID 61 (F): N 124.597 124.597 127.134 -2.537 RESID 61 (F): HA 5.223 5.223 5.657 -0.434 RESID 61 (F): C 173.126 173.126 173.671 -0.545 RESID 61 (F): CA 56.861 56.861 56.256 0.605 RESID 61 (F): CB 43.217 43.217 43.091 0.126 RESID 61 (F): H 8.788 8.788 9.024 -0.236 RESID 62 (R): N 129.706 129.706 127.976 1.730 RESID 62 (R): HA 5.132 5.132 5.457 -0.325 RESID 62 (R): C 172.456 172.456 173.137 -0.681 RESID 62 (R): CA 54.954 54.954 54.056 0.898 RESID 62 (R): CB 32.870 32.870 34.222 -1.353 RESID 62 (R): H 8.405 8.405 8.286 0.119 RESID 63 (A): N 122.744 122.744 128.934 -6.190 RESID 63 (A): HA 5.345 5.345 5.396 -0.051 RESID 63 (A): C 176.120 176.120 175.437 0.683 RESID 63 (A): CA 49.919 49.919 50.297 -0.378 RESID 63 (A): CB 24.773 24.773 23.144 1.629 RESID 63 (A): H 8.628 8.628 8.972 -0.344 RESID 64 (T): N 116.855 116.855 117.639 -0.784 RESID 64 (T): HA 4.848 4.848 5.305 -0.457 RESID 64 (T): C 172.957 172.957 173.679 -0.722 RESID 64 (T): CA 61.211 61.211 61.078 0.133 RESID 64 (T): CB 71.064 71.064 71.666 -0.602 RESID 64 (T): H 8.315 8.315 8.612 -0.297 RESID 65 (L): N 129.360 129.360 129.267 0.093 RESID 65 (L): HA 3.362 3.362 4.030 -0.668 RESID 65 (L): C 176.459 176.459 175.935 0.524 RESID 65 (L): CA 55.687 55.687 54.188 1.499 RESID 65 (L): CB 41.711 41.711 41.400 0.311 RESID 65 (L): H 8.877 8.877 8.994 -0.117 RESID 66 (L): N 128.683 128.683 126.844 1.839 RESID 66 (L): HA 4.376 4.376 4.428 -0.053 RESID 66 (L): C 177.621 177.621 176.659 0.962 RESID 66 (L): CA 54.700 54.700 54.992 -0.292 RESID 66 (L): CB 42.302 42.302 42.520 -0.218 RESID 66 (L): H 9.320 9.320 8.600 0.720 RESID 67 (G): N 105.361 105.361 105.780 -0.419 RESID 67 (G): C 173.618 173.618 173.667 -0.049 RESID 67 (G): CA 43.367 43.367 44.381 -1.014 RESID 67 (G): H 6.639 6.639 7.277 -0.638 RESID 68 (N): N 121.848 121.848 117.878 3.970 RESID 68 (N): HA 4.331 4.331 4.257 0.074 RESID 68 (N): C 174.316 174.316 175.434 -1.118 RESID 68 (N): CA 54.552 54.552 53.977 0.574 RESID 68 (N): CB 37.165 37.165 37.183 -0.018 RESID 68 (N): H 9.236 9.236 8.866 0.370 RESID 69 (N): N 109.509 109.509 108.870 0.639 RESID 69 (N): HA 4.080 4.080 4.378 -0.298 RESID 69 (N): C 171.456 171.456 174.271 -2.815 RESID 69 (N): CA 55.750 55.750 54.636 1.114 RESID 69 (N): CB 37.306 37.306 38.172 -0.866 RESID 69 (N): H 8.651 8.651 8.673 -0.022 RESID 70 (S): N 113.479 113.479 115.283 -1.804 RESID 70 (S): HA 5.437 5.437 5.365 0.072 RESID 70 (S): C 173.750 173.750 173.535 0.215 RESID 70 (S): CA 57.139 57.139 58.537 -1.398 RESID 70 (S): CB 63.818 63.818 64.066 -0.248 RESID 70 (S): H 7.693 7.693 7.546 0.147 RESID 71 (Y): N 123.132 123.132 124.957 -1.825 RESID 71 (Y): HA 5.143 5.143 5.070 0.073 RESID 71 (Y): CA 56.648 56.648 56.693 -0.045 RESID 71 (Y): CB 42.445 42.445 41.706 0.739 RESID 71 (Y): H 9.326 9.326 9.553 -0.227 RESID 72 (E): N 122.396 122.396 123.593 -1.197 RESID 72 (E): HA 4.806 4.806 4.831 -0.025 RESID 72 (E): C 175.698 175.698 175.226 0.472 RESID 72 (E): CA 55.167 55.167 55.343 -0.176 RESID 72 (E): CB 30.184 30.184 31.332 -1.148 RESID 72 (E): H 8.624 8.624 9.210 -0.586 RESID 73 (V): N 128.513 128.513 127.965 0.548 RESID 73 (V): HA 4.199 4.199 4.275 -0.076 RESID 73 (V): C 175.369 175.369 174.417 0.952 RESID 73 (V): CA 61.480 61.480 60.743 0.737 RESID 73 (V): CB 33.333 33.333 32.489 0.844 RESID 73 (V): H 8.564 8.564 9.038 -0.474 RESID 74 (E): N 124.842 124.842 125.891 -1.049 RESID 74 (E): HA 5.087 5.087 4.997 0.090 RESID 74 (E): C 174.415 174.415 174.934 -0.519 RESID 74 (E): CA 54.337 54.337 54.933 -0.596 RESID 74 (E): CB 35.157 35.157 33.796 1.361 RESID 74 (E): H 9.011 9.011 8.976 0.035 RESID 75 (N): N 116.136 116.136 121.390 -5.254 RESID 75 (N): HA 6.139 6.139 5.891 0.248 RESID 75 (N): C 172.703 172.703 173.669 -0.966 RESID 75 (N): CA 51.825 51.825 51.843 -0.018 RESID 75 (N): CB 45.896 45.896 43.203 2.693 RESID 75 (N): H 9.424 9.424 9.393 0.031 RESID 76 (Q): N 120.762 120.762 120.565 0.197 RESID 76 (Q): HA 4.040 4.040 4.341 -0.301 RESID 76 (Q): C 173.113 173.113 173.385 -0.272 RESID 76 (Q): CA 54.223 54.223 54.398 -0.174 RESID 76 (Q): CB 30.348 30.348 31.308 -0.960 RESID 76 (Q): H 7.106 7.106 8.834 -1.728 RESID 77 (W): N 125.598 125.598 122.744 2.854 RESID 77 (W): HA 5.152 5.152 5.008 0.144 RESID 77 (W): C 175.502 175.502 176.258 -0.756 RESID 77 (W): CA 55.764 55.764 55.947 -0.183 RESID 77 (W): CB 29.999 29.999 31.420 -1.421 RESID 77 (W): H 8.181 8.181 7.686 0.495 RESID 78 (G): N 107.901 107.901 109.195 -1.294 RESID 78 (G): C 174.611 174.611 174.219 0.392 RESID 78 (G): CA 44.902 44.902 45.207 -0.305 RESID 78 (G): H 8.778 8.778 9.252 -0.474 RESID 79 (G): N 109.844 109.844 107.287 2.557 RESID 79 (G): C 173.782 173.782 173.453 0.329 RESID 79 (G): CA 43.793 43.793 44.472 -0.679 RESID 79 (G): H 8.198 8.198 7.439 0.759 RESID 80 (D): N 115.837 115.837 116.113 -0.276 RESID 80 (D): HA 4.241 4.241 4.800 -0.559 RESID 80 (D): C 177.285 177.285 176.476 0.809 RESID 80 (D): CA 56.183 56.183 54.346 1.837 RESID 80 (D): CB 40.523 40.523 40.816 -0.293 RESID 80 (D): H 8.132 8.132 8.554 -0.422 RESID 81 (S): N 112.690 112.690 114.947 -2.257 RESID 81 (S): HA 4.513 4.513 4.399 0.114 RESID 81 (S): C 173.684 173.684 174.226 -0.542 RESID 81 (S): CA 57.232 57.232 58.771 -1.539 RESID 81 (S): CB 63.170 63.170 63.089 0.081 RESID 81 (S): H 8.179 8.179 8.220 -0.041 RESID 82 (A): N 126.310 126.310 125.287 1.023 RESID 82 (A): HA 4.403 4.403 4.483 -0.080 RESID 82 (A): CA 50.466 50.466 49.309 1.157 RESID 82 (A): CB 18.198 18.198 18.849 -0.651 RESID 82 (A): H 7.274 7.274 7.155 0.119 RESID 83 (P): HA 4.373 4.373 4.194 0.179 RESID 83 (P): C 175.378 175.378 176.349 -0.971 RESID 83 (P): CA 62.327 62.327 62.417 -0.090 RESID 83 (P): CB 32.164 32.164 32.251 -0.087 RESID 84 (W): N 120.106 120.106 122.613 -2.507 RESID 84 (W): HA 4.271 4.271 4.348 -0.077 RESID 84 (W): C 176.358 176.358 176.282 0.076 RESID 84 (W): CA 56.946 56.946 58.028 -1.082 RESID 84 (W): CB 29.716 29.716 29.361 0.355 RESID 84 (W): H 8.329 8.329 8.062 0.267 RESID 85 (H): N 118.543 118.543 121.447 -2.904 RESID 85 (H): HA 4.918 4.918 4.955 -0.037 RESID 85 (H): C 174.950 174.950 175.301 -0.351 RESID 85 (H): CA 53.469 53.469 55.288 -1.819 RESID 85 (H): CB 31.673 31.673 33.423 -1.750 RESID 85 (H): H 9.204 9.204 9.286 -0.082 RESID 86 (S): N 117.803 117.803 117.225 0.578 RESID 86 (S): HA 4.412 4.412 4.200 0.212 RESID 86 (S): C 175.691 175.691 174.637 1.054 RESID 86 (S): CA 60.257 60.257 60.209 0.048 RESID 86 (S): CB 63.015 63.015 63.778 -0.763 RESID 86 (S): H 9.168 9.168 9.056 0.112 RESID 87 (G): N 115.773 115.773 109.009 6.764 RESID 87 (G): C 174.288 174.288 173.413 0.875 RESID 87 (G): CA 44.701 44.701 45.176 -0.475 RESID 87 (G): H 9.284 9.284 8.657 0.627 RESID 88 (G): N 109.162 109.162 107.628 1.534 RESID 88 (G): C 171.120 171.120 171.558 -0.438 RESID 88 (G): CA 44.594 44.594 45.121 -0.527 RESID 88 (G): H 8.054 8.054 7.938 0.116 RESID 89 (N): N 117.048 117.048 119.664 -2.616 RESID 89 (N): HA 6.038 6.038 5.875 0.163 RESID 89 (N): C 175.287 175.287 174.882 0.405 RESID 89 (N): CA 51.865 51.865 53.016 -1.151 RESID 89 (N): CB 39.605 39.605 40.420 -0.815 RESID 89 (N): H 8.516 8.516 8.738 -0.222 RESID 90 (W): N 125.844 125.844 124.555 1.289 RESID 90 (W): HA 5.253 5.253 5.097 0.156 RESID 90 (W): C 175.278 175.278 175.211 0.067 RESID 90 (W): CA 54.268 54.268 54.220 0.048 RESID 90 (W): CB 31.958 31.958 31.649 0.309 RESID 90 (W): H 9.282 9.282 9.343 -0.061 RESID 91 (I): N 123.134 123.134 121.381 1.753 RESID 91 (I): HA 5.446 5.446 5.082 0.364 RESID 91 (I): C 175.489 175.489 175.417 0.072 RESID 91 (I): CA 60.826 60.826 60.823 0.003 RESID 91 (I): CB 39.676 39.676 38.705 0.971 RESID 91 (I): H 9.318 9.318 8.610 0.708 RESID 92 (L): N 123.452 123.452 129.015 -5.563 RESID 92 (L): HA 3.942 3.942 3.597 0.345 RESID 92 (L): C 173.620 173.620 174.187 -0.567 RESID 92 (L): CA 52.256 52.256 53.510 -1.254 RESID 92 (L): CB 43.508 43.508 41.932 1.576 RESID 92 (L): H 8.463 8.463 8.891 -0.428 RESID 93 (G): N 103.987 103.987 107.526 -3.539 RESID 93 (G): C 172.284 172.284 174.058 -1.774 RESID 93 (G): CA 43.500 43.500 45.455 -1.955 RESID 93 (G): H 2.937 2.937 6.622 -3.685 RESID 94 (S): N 110.274 110.274 118.713 -8.439 RESID 94 (S): HA 4.711 4.711 4.842 -0.131 RESID 94 (S): C 174.784 174.784 175.336 -0.552 RESID 94 (S): CA 56.555 56.555 59.539 -2.984 RESID 94 (S): CB 65.051 65.051 64.869 0.182 RESID 94 (S): H 7.919 7.919 9.715 -1.796 RESID 95 (R): N 123.020 123.020 121.898 1.122 RESID 95 (R): HA 4.672 4.672 4.524 0.148 RESID 95 (R): C 176.120 176.120 176.419 -0.299 RESID 95 (R): CA 55.374 55.374 55.071 0.303 RESID 95 (R): CB 31.848 31.848 31.798 0.050 RESID 95 (R): H 9.148 9.148 7.672 1.476 RESID 96 (E): N 120.357 120.357 124.773 -4.416 RESID 96 (E): HA 4.282 4.282 4.078 0.204 RESID 96 (E): C 176.278 176.278 176.392 -0.114 RESID 96 (E): CA 56.530 56.530 59.024 -2.494 RESID 96 (E): CB 30.153 30.153 30.140 0.013 RESID 96 (E): H 8.610 8.610 8.921 -0.311 RESID 97 (N): N 117.678 117.678 116.787 0.891 RESID 97 (N): HA 4.612 4.612 4.849 -0.237 RESID 97 (N): C 173.949 173.949 174.334 -0.385 RESID 97 (N): CA 53.015 53.015 52.884 0.131 RESID 97 (N): CB 38.166 38.166 38.604 -0.438 RESID 97 (N): H 8.533 8.533 8.241 0.292 RESID 98 (Q): N 118.592 118.592 118.844 -0.252 RESID 98 (Q): HA 4.360 4.360 4.492 -0.132 RESID 98 (Q): C 173.116 173.116 172.908 0.208 RESID 98 (Q): CA 55.628 55.628 55.852 -0.224 RESID 98 (Q): CB 30.869 30.869 31.216 -0.347 RESID 98 (Q): H 7.663 7.663 7.405 0.258 RESID 99 (N): N 122.855 122.855 122.479 0.376 RESID 99 (N): HA 5.135 5.135 5.227 -0.092 RESID 99 (N): C 175.287 175.287 175.153 0.134 RESID 99 (N): CA 52.990 52.990 52.137 0.853 RESID 99 (N): CB 40.491 40.491 41.224 -0.733 RESID 99 (N): H 8.759 8.759 8.579 0.180 RESID 100 (V): N 121.385 121.385 116.238 5.147 RESID 100 (V): HA 3.748 3.748 3.916 -0.168 RESID 100 (V): C 174.956 174.956 175.263 -0.307 RESID 100 (V): CA 63.843 63.843 61.666 2.177 RESID 100 (V): CB 32.443 32.443 32.066 0.377 RESID 100 (V): H 8.717 8.717 7.957 0.760 RESID 101 (V): N 112.736 112.736 113.416 -0.680 RESID 101 (V): HA 4.645 4.645 4.482 0.163 RESID 101 (V): C 175.577 175.577 174.809 0.768 RESID 101 (V): CA 59.963 59.963 61.521 -1.558 RESID 101 (V): CB 33.041 33.041 33.724 -0.683 RESID 101 (V): H 8.802 8.802 8.795 0.007 RESID 102 (A): N 122.104 122.104 121.824 0.280 RESID 102 (A): HA 4.807 4.807 4.989 -0.182 RESID 102 (A): C 176.046 176.046 174.906 1.140 RESID 102 (A): CA 53.254 53.254 50.782 2.472 RESID 102 (A): CB 21.625 21.625 22.217 -0.592 RESID 102 (A): H 7.677 7.677 7.814 -0.137 RESID 103 (I): N 118.218 118.218 122.588 -4.370 RESID 103 (I): HA 4.027 4.027 4.303 -0.276 RESID 103 (I): C 173.118 173.118 173.994 -0.876 RESID 103 (I): CA 62.227 62.227 60.458 1.769 RESID 103 (I): CB 42.471 42.471 40.953 1.518 RESID 103 (I): H 8.102 8.102 8.570 -0.468 RESID 104 (N): N 125.938 125.938 126.723 -0.785 RESID 104 (N): HA 5.686 5.686 5.326 0.360 RESID 104 (N): C 174.870 174.870 173.654 1.216 RESID 104 (N): CA 52.553 52.553 52.571 -0.018 RESID 104 (N): CB 38.852 38.852 40.145 -1.293 RESID 104 (N): H 8.668 8.668 8.743 -0.075 RESID 105 (V): N 114.631 114.631 118.401 -3.770 RESID 105 (V): HA 5.205 5.205 5.156 0.049 RESID 105 (V): C 174.788 174.788 173.301 1.487 RESID 105 (V): CA 57.979 57.979 59.612 -1.633 RESID 105 (V): CB 36.040 36.040 35.997 0.043 RESID 105 (V): H 8.933 8.933 9.050 -0.117 RESID 106 (E): N 118.347 118.347 123.593 -5.246 RESID 106 (E): HA 5.080 5.080 5.204 -0.124 RESID 106 (E): C 174.777 174.777 174.319 0.458 RESID 106 (E): CA 54.967 54.967 55.149 -0.182 RESID 106 (E): CB 33.643 33.643 34.431 -0.788 RESID 106 (E): H 8.814 8.814 9.161 -0.347 RESID 107 (S): N 115.335 115.335 118.098 -2.763 RESID 107 (S): HA 5.266 5.266 4.974 0.292 RESID 107 (S): C 175.787 175.787 174.734 1.053 RESID 107 (S): CA 55.888 55.888 56.782 -0.894 RESID 107 (S): CB 65.921 65.921 65.225 0.696 RESID 107 (S): H 8.576 8.576 8.363 0.213 RESID 108 (G): N 117.567 117.567 111.876 5.691 RESID 108 (G): C 173.959 173.959 174.452 -0.493 RESID 108 (G): CA 44.677 44.677 45.013 -0.336 RESID 108 (G): H 9.532 9.532 8.691 0.841 RESID 109 (D): N 122.108 122.108 121.474 0.634 RESID 109 (D): HA 4.801 4.801 4.817 -0.016 RESID 109 (D): C 176.203 176.203 175.425 0.778 RESID 109 (D): CA 52.134 52.134 52.588 -0.454 RESID 109 (D): CB 39.342 39.342 42.570 -3.228 RESID 109 (D): H 8.605 8.605 7.791 0.814 RESID 110 (D): N 116.197 116.197 117.857 -1.660 RESID 110 (D): HA 4.222 4.222 4.553 -0.331 RESID 110 (D): C 175.951 175.951 176.412 -0.461 RESID 110 (D): CA 55.198 55.198 53.374 1.824 RESID 110 (D): CB 38.630 38.630 39.941 -1.311 RESID 110 (D): H 9.087 9.087 8.449 0.638 RESID 111 (G): N 103.841 103.841 108.211 -4.370 RESID 111 (G): C 173.924 173.924 175.361 -1.437 RESID 111 (G): CA 45.163 45.163 45.547 -0.384 RESID 111 (G): H 8.930 8.930 8.429 0.501 RESID 112 (Q): N 121.626 121.626 119.306 2.320 RESID 112 (Q): HA 4.070 4.070 4.037 0.033 RESID 112 (Q): C 176.431 176.431 175.405 1.026 RESID 112 (Q): CA 58.273 58.273 59.088 -0.815 RESID 112 (Q): CB 27.693 27.693 29.175 -1.482 RESID 112 (Q): H 7.351 7.351 8.673 -1.322 RESID 113 (T): N 112.322 112.322 108.766 3.556 RESID 113 (T): HA 5.331 5.331 5.400 -0.069 RESID 113 (T): C 174.452 174.452 173.141 1.311 RESID 113 (T): CA 59.739 59.739 60.045 -0.307 RESID 113 (T): CB 71.773 71.773 71.222 0.550 RESID 113 (T): H 10.053 10.053 7.472 2.581 RESID 114 (L): N 122.083 122.083 125.811 -3.728 RESID 114 (L): HA 4.581 4.581 4.684 -0.103 RESID 114 (L): C 175.113 175.113 175.236 -0.123 RESID 114 (L): CA 52.905 52.905 53.995 -1.090 RESID 114 (L): CB 47.033 47.033 43.679 3.354 RESID 114 (L): H 8.978 8.978 9.080 -0.102 RESID 115 (N): N 118.846 118.846 121.605 -2.759 RESID 115 (N): HA 5.770 5.770 5.643 0.127 RESID 115 (N): C 174.788 174.788 175.094 -0.306 RESID 115 (N): CA 52.342 52.342 52.387 -0.045 RESID 115 (N): CB 43.414 43.414 41.448 1.966 RESID 115 (N): H 8.837 8.837 8.160 0.677 RESID 116 (G): N 109.661 109.661 110.314 -0.653 RESID 116 (G): C 172.452 172.452 172.301 0.151 RESID 116 (G): CA 46.471 46.471 46.386 0.085 RESID 116 (G): H 8.625 8.625 8.784 -0.159 RESID 117 (T): N 120.009 120.009 112.891 7.118 RESID 117 (T): HA 5.556 5.556 5.679 -0.123 RESID 117 (T): C 171.619 171.619 173.106 -1.487 RESID 117 (T): CA 59.373 59.373 60.123 -0.750 RESID 117 (T): CB 72.777 72.777 72.960 -0.183 RESID 117 (T): H 8.911 8.911 9.024 -0.113 RESID 118 (M): N 115.550 115.550 117.691 -2.141 RESID 118 (M): HA 4.889 4.889 5.374 -0.485 RESID 118 (M): C 172.707 172.707 174.137 -1.430 RESID 118 (M): CA 54.714 54.714 54.490 0.224 RESID 118 (M): CB 33.663 33.663 37.451 -3.788 RESID 118 (M): H 9.159 9.159 9.022 0.137 RESID 119 (T): N 113.716 113.716 116.510 -2.794 RESID 119 (T): HA 4.682 4.682 4.885 -0.203 RESID 119 (T): C 173.952 173.952 173.291 0.661 RESID 119 (T): CA 61.395 61.395 61.518 -0.123 RESID 119 (T): CB 71.746 71.746 71.604 0.142 RESID 119 (T): H 8.685 8.685 8.805 -0.120 RESID 120 (Y): N 129.153 129.153 125.115 4.038 RESID 120 (Y): HA 4.800 4.800 4.765 0.035 RESID 120 (Y): C 175.214 175.214 177.443 -2.229 RESID 120 (Y): CA 58.877 58.877 58.372 0.505 RESID 120 (Y): CB 40.502 40.502 40.391 0.111 RESID 120 (Y): H 10.107 10.107 8.173 1.934 RESID 121 (A): N 119.947 119.947 124.533 -4.586 RESID 121 (A): HA 4.004 4.004 4.155 -0.151 RESID 121 (A): C 178.456 178.456 177.324 1.132 RESID 121 (A): CA 53.956 53.956 54.409 -0.453 RESID 121 (A): CB 18.710 18.710 18.921 -0.211 RESID 121 (A): H 8.704 8.704 8.499 0.205 RESID 122 (G): N 111.186 111.186 105.881 5.305 RESID 122 (G): C 173.949 173.949 173.390 0.559 RESID 122 (G): CA 45.002 45.002 44.480 0.522 RESID 122 (G): H 8.792 8.792 8.346 0.446 RESID 123 (E): N 120.099 120.099 120.817 -0.718 RESID 123 (E): HA 4.705 4.705 4.514 0.191 RESID 123 (E): C 175.912 175.912 175.903 0.009 RESID 123 (E): CA 54.414 54.414 55.508 -1.094 RESID 123 (E): CB 32.784 32.784 32.718 0.067 RESID 123 (E): H 8.072 8.072 7.650 0.422 RESID 124 (G): N 105.303 105.303 110.536 -5.233 RESID 124 (G): CA 43.802 43.802 43.877 -0.075 RESID 124 (G): H 7.939 7.939 8.479 -0.540 RESID 125 (P): HA 4.935 4.935 4.949 -0.014 RESID 125 (P): C 177.788 177.788 176.402 1.386 RESID 125 (P): CA 63.131 63.131 63.131 0.000 RESID 125 (P): CB 31.859 31.859 32.360 -0.501 RESID 126 (I): N 117.387 117.387 117.509 -0.122 RESID 126 (I): HA 4.899 4.899 4.684 0.215 RESID 126 (I): C 175.625 175.625 175.088 0.537 RESID 126 (I): CA 59.453 59.453 59.129 0.324 RESID 126 (I): CB 42.548 42.548 41.355 1.194 RESID 126 (I): H 9.599 9.599 8.842 0.757 RESID 127 (G): N 106.753 106.753 108.035 -1.282 RESID 127 (G): C 173.627 173.627 172.638 0.989 RESID 127 (G): CA 46.283 46.283 44.580 1.703 RESID 127 (G): H 8.840 8.840 8.436 0.404 RESID 128 (F): N 124.826 124.826 126.514 -1.688 RESID 128 (F): HA 4.944 4.944 5.386 -0.442 RESID 128 (F): C 173.087 173.087 173.406 -0.319 RESID 128 (F): CA 57.009 57.009 56.250 0.759 RESID 128 (F): CB 43.160 43.160 43.180 -0.020 RESID 128 (F): H 8.924 8.924 9.283 -0.359 RESID 129 (K): N 131.518 131.518 129.080 2.438 RESID 129 (K): HA 4.883 4.883 4.795 0.088 RESID 129 (K): C 173.863 173.863 174.430 -0.567 RESID 129 (K): CA 55.735 55.735 54.144 1.591 RESID 129 (K): CB 34.721 34.721 34.824 -0.103 RESID 129 (K): H 8.201 8.201 8.607 -0.406 RESID 130 (G): N 114.030 114.030 113.280 0.750 RESID 130 (G): C 171.951 171.951 172.912 -0.961 RESID 130 (G): CA 43.787 43.787 43.861 -0.074 RESID 130 (G): H 9.325 9.325 8.256 1.069 RESID 131 (T): N 120.583 120.583 122.618 -2.035 RESID 131 (T): HA 4.939 4.939 5.013 -0.074 RESID 131 (T): C 173.118 173.118 174.134 -1.016 RESID 131 (T): CA 61.266 61.266 61.149 0.117 RESID 131 (T): CB 70.392 70.392 72.108 -1.716 RESID 131 (T): H 8.916 8.916 8.869 0.047 RESID 132 (L): N 130.774 130.774 128.258 2.516 RESID 132 (L): HA 3.500 3.500 3.600 -0.100 RESID 132 (L): C 176.574 176.574 177.015 -0.441 RESID 132 (L): CA 56.187 56.187 56.142 0.045 RESID 132 (L): CB 42.447 42.447 41.731 0.716 RESID 132 (L): H 8.527 8.527 8.516 0.011 N HA C CA CB H RESID 4 (Y): -4.386 0.102 1.365 -0.741 -0.373 -0.374 RESID 5 (N): -0.803 0.190 1.048 0.639 -0.777 -0.228 RESID 6 (V): -0.372 0.245 0.291 -0.168 1.891 0.970 RESID 7 (E): -4.014 0.453 -0.496 -1.893 3.020 0.087 RESID 8 (N): -4.566 0.316 -0.720 -0.555 1.885 0.299 RESID 9 (Q): -0.279 -0.250 -1.017 -0.254 0.692 -1.675 RESID 10 (W): 2.261 -0.084 -0.345 -0.049 -0.053 0.346 RESID 11 (G): -1.077 ----- 0.477 0.360 ----- 0.267 RESID 12 (G): 1.576 ----- -0.701 -0.611 ----- 0.739 RESID 13 (S): -3.193 -0.353 0.210 0.578 -0.536 -0.358 RESID 14 (S): -0.033 0.128 -0.976 -0.501 0.007 0.402 RESID 15 (A): -0.214 -0.027 ----- 0.568 -0.129 -0.034 RESID 16 (P): ----- 0.125 -0.014 0.085 -0.470 ----- RESID 17 (W): 1.215 -0.368 -0.507 -0.064 -1.002 0.251 RESID 18 (N): 1.337 0.085 1.111 -0.606 1.566 0.245 RESID 19 (E): 0.213 -0.917 0.427 3.198 -1.130 0.382 RESID 20 (G): 2.182 ----- 1.564 0.069 ----- 0.225 RESID 21 (G): 2.401 ----- -0.433 -0.933 ----- 0.401 RESID 22 (Q): -0.710 0.627 1.228 0.321 -0.394 -0.056 RESID 23 (W): 3.336 0.148 ----- -0.166 -0.707 0.428 RESID 24 (E): 3.681 0.251 -2.128 0.509 -1.808 0.767 RESID 25 (I): -2.713 -0.359 0.917 -1.485 2.017 0.740 RESID 26 (G): 3.863 ----- -1.539 -0.042 ----- -4.136 RESID 27 (S): -4.781 0.268 -0.685 -1.147 -0.242 -0.452 RESID 28 (R): -1.249 0.120 0.955 -0.402 -0.587 -0.234 RESID 29 (S): 0.385 -0.238 0.457 1.018 -0.812 0.162 RESID 30 (D): -3.068 0.273 0.395 -2.381 0.577 -0.314 RESID 31 (Q): 1.077 -0.024 -0.207 -0.302 3.290 -0.748 RESID 32 (N): 1.060 0.158 0.452 -0.313 -0.597 0.439 RESID 33 (V): 0.736 -0.592 -0.924 1.374 0.751 -0.330 RESID 34 (V): -5.783 0.229 1.067 -1.001 0.487 -0.205 RESID 35 (A): 0.677 -0.014 1.120 1.567 -0.707 -0.119 RESID 36 (I): -2.512 -0.237 -0.685 0.872 0.954 -0.708 RESID 37 (N): -0.540 -0.078 0.527 0.026 -1.332 -0.436 RESID 38 (V): -3.765 0.574 1.411 -1.523 0.778 0.970 RESID 39 (E): -0.861 -0.030 -0.883 1.038 -0.592 -0.436 RESID 40 (S): -3.693 0.028 0.781 -1.570 2.050 0.006 RESID 41 (G): 7.710 ----- -0.622 -0.645 ----- 1.105 RESID 42 (D): 0.868 -0.098 -0.932 -1.515 -2.878 0.384 RESID 43 (D): -4.696 -0.283 -0.492 0.604 -0.630 0.367 RESID 44 (G): -3.163 ----- -1.328 -0.628 ----- 0.859 RESID 45 (Q): 3.425 -0.242 0.821 0.340 -1.329 -1.274 RESID 46 (T): 1.506 0.049 0.985 -0.704 1.777 2.462 RESID 47 (L): -6.511 -0.148 0.498 -0.819 3.135 -0.589 RESID 48 (N): -1.391 -0.433 -0.352 1.078 0.825 -0.300 RESID 49 (G): 1.993 ----- -0.458 0.207 ----- -0.050 RESID 50 (T): 4.411 -0.040 -0.980 -1.027 0.161 0.595 RESID 51 (M): -6.788 0.068 -0.813 0.582 -2.788 -0.275 RESID 52 (T): -7.472 -0.163 0.383 0.089 0.346 -0.149 RESID 53 (Y): 3.449 -0.093 -1.034 0.970 0.739 1.170 RESID 54 (A): -3.685 -0.358 0.503 0.506 -0.176 -0.041 RESID 55 (G): 0.057 ----- -0.620 -0.556 ----- -0.027 RESID 56 (E): -1.385 -0.001 -0.479 -0.569 1.060 0.332 RESID 57 (G): -2.469 ----- ----- 0.023 ----- -0.356 RESID 58 (P): ----- 0.459 1.850 -0.102 -0.445 ----- RESID 59 (I): -3.976 0.510 0.068 -0.712 -0.279 1.260 RESID 60 (G): -5.079 ----- 1.210 1.627 ----- -0.194 RESID 61 (F): -2.537 -0.434 -0.545 0.605 0.126 -0.236 RESID 62 (R): 1.730 -0.325 -0.681 0.898 -1.353 0.119 RESID 63 (A): -6.190 -0.051 0.683 -0.378 1.629 -0.344 RESID 64 (T): -0.784 -0.457 -0.722 0.133 -0.602 -0.297 RESID 65 (L): 0.093 -0.668 0.524 1.499 0.311 -0.117 RESID 66 (L): 1.839 -0.053 0.962 -0.292 -0.218 0.720 RESID 67 (G): -0.419 ----- -0.049 -1.014 ----- -0.638 RESID 68 (N): 3.970 0.074 -1.118 0.574 -0.018 0.370 RESID 69 (N): 0.639 -0.298 -2.815 1.114 -0.866 -0.022 RESID 70 (S): -1.804 0.072 0.215 -1.398 -0.248 0.147 RESID 71 (Y): -1.825 0.073 ----- -0.045 0.739 -0.227 RESID 72 (E): -1.197 -0.025 0.472 -0.176 -1.148 -0.586 RESID 73 (V): 0.548 -0.076 0.952 0.737 0.844 -0.474 RESID 74 (E): -1.049 0.090 -0.519 -0.596 1.361 0.035 RESID 75 (N): -5.254 0.248 -0.966 -0.018 2.693 0.031 RESID 76 (Q): 0.197 -0.301 -0.272 -0.174 -0.960 -1.728 RESID 77 (W): 2.854 0.144 -0.756 -0.183 -1.421 0.495 RESID 78 (G): -1.294 ----- 0.392 -0.305 ----- -0.474 RESID 79 (G): 2.557 ----- 0.329 -0.679 ----- 0.759 RESID 80 (D): -0.276 -0.559 0.809 1.837 -0.293 -0.422 RESID 81 (S): -2.257 0.114 -0.542 -1.539 0.081 -0.041 RESID 82 (A): 1.023 -0.080 ----- 1.157 -0.651 0.119 RESID 83 (P): ----- 0.179 -0.971 -0.090 -0.087 ----- RESID 84 (W): -2.507 -0.077 0.076 -1.082 0.355 0.267 RESID 85 (H): -2.904 -0.037 -0.351 -1.819 -1.750 -0.082 RESID 86 (S): 0.578 0.212 1.054 0.048 -0.763 0.112 RESID 87 (G): 6.764 ----- 0.875 -0.475 ----- 0.627 RESID 88 (G): 1.534 ----- -0.438 -0.527 ----- 0.116 RESID 89 (N): -2.616 0.163 0.405 -1.151 -0.815 -0.222 RESID 90 (W): 1.289 0.156 0.067 0.048 0.309 -0.061 RESID 91 (I): 1.753 0.364 0.072 0.003 0.971 0.708 RESID 92 (L): -5.563 0.345 -0.567 -1.254 1.576 -0.428 RESID 93 (G): -3.539 ----- -1.774 -1.955 ----- -3.685 RESID 94 (S): -8.439 -0.131 -0.552 -2.984 0.182 -1.796 RESID 95 (R): 1.122 0.148 -0.299 0.303 0.050 1.476 RESID 96 (E): -4.416 0.204 -0.114 -2.494 0.013 -0.311 RESID 97 (N): 0.891 -0.237 -0.385 0.131 -0.438 0.292 RESID 98 (Q): -0.252 -0.132 0.208 -0.224 -0.347 0.258 RESID 99 (N): 0.376 -0.092 0.134 0.853 -0.733 0.180 RESID 100 (V): 5.147 -0.168 -0.307 2.177 0.377 0.760 RESID 101 (V): -0.680 0.163 0.768 -1.558 -0.683 0.007 RESID 102 (A): 0.280 -0.182 1.140 2.472 -0.592 -0.137 RESID 103 (I): -4.370 -0.276 -0.876 1.769 1.518 -0.468 RESID 104 (N): -0.785 0.360 1.216 -0.018 -1.293 -0.075 RESID 105 (V): -3.770 0.049 1.487 -1.633 0.043 -0.117 RESID 106 (E): -5.246 -0.124 0.458 -0.182 -0.788 -0.347 RESID 107 (S): -2.763 0.292 1.053 -0.894 0.696 0.213 RESID 108 (G): 5.691 ----- -0.493 -0.336 ----- 0.841 RESID 109 (D): 0.634 -0.016 0.778 -0.454 -3.228 0.814 RESID 110 (D): -1.660 -0.331 -0.461 1.824 -1.311 0.638 RESID 111 (G): -4.370 ----- -1.437 -0.384 ----- 0.501 RESID 112 (Q): 2.320 0.033 1.026 -0.815 -1.482 -1.322 RESID 113 (T): 3.556 -0.069 1.311 -0.307 0.550 2.581 RESID 114 (L): -3.728 -0.103 -0.123 -1.090 3.354 -0.102 RESID 115 (N): -2.759 0.127 -0.306 -0.045 1.966 0.677 RESID 116 (G): -0.653 ----- 0.151 0.085 ----- -0.159 RESID 117 (T): 7.118 -0.123 -1.487 -0.750 -0.183 -0.113 RESID 118 (M): -2.141 -0.485 -1.430 0.224 -3.788 0.137 RESID 119 (T): -2.794 -0.203 0.661 -0.123 0.142 -0.120 RESID 120 (Y): 4.038 0.035 -2.229 0.505 0.111 1.934 RESID 121 (A): -4.586 -0.151 1.132 -0.453 -0.211 0.205 RESID 122 (G): 5.305 ----- 0.559 0.522 ----- 0.446 RESID 123 (E): -0.718 0.191 0.009 -1.094 0.067 0.422 RESID 124 (G): -5.233 ----- ----- -0.075 ----- -0.540 RESID 125 (P): ----- -0.014 1.386 0.000 -0.501 ----- RESID 126 (I): -0.122 0.215 0.537 0.324 1.194 0.757 RESID 127 (G): -1.282 ----- 0.989 1.703 ----- 0.404 RESID 128 (F): -1.688 -0.442 -0.319 0.759 -0.020 -0.359 RESID 129 (K): 2.438 0.088 -0.567 1.591 -0.103 -0.406 RESID 130 (G): 0.750 ----- -0.961 -0.074 ----- 1.069 RESID 131 (T): -2.035 -0.074 -1.016 0.117 -1.716 0.047 RESID 132 (L): 2.516 -0.100 -0.441 0.045 0.716 0.011 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 126 Average Difference: 0.663 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 154 Average Difference: 0.009 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 124 Average Difference: 0.012 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 130 Average Difference: 0.100 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 106 Average Difference: -0.007 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.829 ppm Count: 126 Average Difference: -0.046 +/- 0.831 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 121.420 1.782 RESID 3 (L): HA 5.157 5.157 4.843 0.314 RESID 3 (L): C 175.786 175.786 174.577 1.209 RESID 3 (L): CA 54.284 54.284 54.041 0.243 RESID 3 (L): CB 43.330 43.330 43.519 -0.189 RESID 3 (L): H 8.711 8.711 8.111 0.600 RESID 4 (Y): N 120.906 120.906 123.905 -2.999 RESID 4 (Y): HA 5.024 5.024 5.236 -0.212 RESID 4 (Y): C 175.953 175.953 175.189 0.764 RESID 4 (Y): CA 56.377 56.377 56.194 0.183 RESID 4 (Y): CB 41.655 41.655 42.622 -0.967 RESID 4 (Y): H 9.142 9.142 9.519 -0.377 RESID 5 (N): N 120.496 120.496 119.659 0.837 RESID 5 (N): HA 5.116 5.116 4.997 0.119 RESID 5 (N): C 174.953 174.953 173.703 1.250 RESID 5 (N): CA 52.947 52.947 53.187 -0.240 RESID 5 (N): CB 38.891 38.891 40.995 -2.104 RESID 5 (N): H 8.787 8.787 8.905 -0.118 RESID 6 (V): N 127.428 127.428 124.062 3.366 RESID 6 (V): HA 4.362 4.362 4.559 -0.197 RESID 6 (V): C 174.955 174.955 174.602 0.353 RESID 6 (V): CA 61.433 61.433 60.356 1.077 RESID 6 (V): CB 33.331 33.331 32.995 0.336 RESID 6 (V): H 8.806 8.806 8.545 0.261 RESID 7 (E): N 124.355 124.355 126.253 -1.898 RESID 7 (E): HA 4.982 4.982 4.770 0.212 RESID 7 (E): C 174.551 174.551 174.791 -0.240 RESID 7 (E): CA 53.789 53.789 54.659 -0.870 RESID 7 (E): CB 34.567 34.567 32.544 2.023 RESID 7 (E): H 8.800 8.800 8.923 -0.123 RESID 8 (N): N 116.231 116.231 121.926 -5.695 RESID 8 (N): HA 6.041 6.041 5.661 0.380 RESID 8 (N): C 172.709 172.709 173.708 -0.999 RESID 8 (N): CA 51.617 51.617 52.341 -0.724 RESID 8 (N): CB 45.585 45.585 42.418 3.167 RESID 8 (N): H 9.320 9.320 9.062 0.258 RESID 9 (Q): N 120.762 120.762 124.463 -3.701 RESID 9 (Q): HA 4.174 4.174 4.500 -0.326 RESID 9 (Q): C 173.454 173.454 173.989 -0.535 RESID 9 (Q): CA 53.960 53.960 54.207 -0.247 RESID 9 (Q): CB 30.691 30.691 31.006 -0.315 RESID 9 (Q): H 6.887 6.887 8.468 -1.581 RESID 10 (W): N 127.775 127.775 125.429 2.346 RESID 10 (W): HA 4.988 4.988 5.077 -0.089 RESID 10 (W): C 175.281 175.281 175.295 -0.014 RESID 10 (W): CA 56.293 56.293 56.768 -0.475 RESID 10 (W): CB 29.742 29.742 30.789 -1.047 RESID 10 (W): H 8.518 8.518 7.894 0.624 RESID 11 (G): N 107.838 107.838 109.221 -1.383 RESID 11 (G): C 174.733 174.733 175.040 -0.307 RESID 11 (G): CA 44.836 44.836 44.671 0.165 RESID 11 (G): H 8.461 8.461 8.331 0.130 RESID 12 (G): N 109.696 109.696 108.895 0.801 RESID 12 (G): C 174.133 174.133 174.165 -0.032 RESID 12 (G): CA 43.789 43.789 44.431 -0.642 RESID 12 (G): H 8.138 8.138 8.086 0.052 RESID 13 (S): N 111.308 111.308 117.286 -5.978 RESID 13 (S): HA 4.092 4.092 4.244 -0.152 RESID 13 (S): C 175.622 175.622 174.412 1.210 RESID 13 (S): CA 60.494 60.494 59.055 1.439 RESID 13 (S): CB 63.028 63.028 63.559 -0.531 RESID 13 (S): H 8.215 8.215 8.358 -0.143 RESID 14 (S): N 115.290 115.290 115.081 0.209 RESID 14 (S): HA 4.566 4.566 4.170 0.396 RESID 14 (S): C 173.532 173.532 173.257 0.275 RESID 14 (S): CA 57.317 57.317 59.002 -1.685 RESID 14 (S): CB 63.230 63.230 61.810 1.420 RESID 14 (S): H 8.213 8.213 8.547 -0.334 RESID 15 (A): N 126.470 126.470 125.177 1.293 RESID 15 (A): HA 4.403 4.403 4.379 0.024 RESID 15 (A): CA 50.464 50.464 50.205 0.259 RESID 15 (A): CB 18.229 18.229 19.188 -0.959 RESID 15 (A): H 7.308 7.308 7.213 0.095 RESID 16 (P): HA 4.409 4.409 4.316 0.093 RESID 16 (P): C 175.627 175.627 175.482 0.145 RESID 16 (P): CA 62.392 62.392 62.154 0.238 RESID 16 (P): CB 32.137 32.137 32.462 -0.325 RESID 17 (W): N 120.228 120.228 119.493 0.735 RESID 17 (W): HA 4.318 4.318 4.498 -0.180 RESID 17 (W): C 175.951 175.951 175.917 0.034 RESID 17 (W): CA 56.915 56.915 56.627 0.288 RESID 17 (W): CB 29.409 29.409 30.742 -1.333 RESID 17 (W): H 8.380 8.380 8.184 0.196 RESID 18 (N): N 120.663 120.663 122.975 -2.312 RESID 18 (N): HA 5.086 5.086 4.982 0.104 RESID 18 (N): C 174.793 174.793 174.380 0.413 RESID 18 (N): CA 51.601 51.601 51.880 -0.279 RESID 18 (N): CB 42.648 42.648 40.297 2.351 RESID 18 (N): H 9.094 9.094 8.722 0.372 RESID 19 (E): N 122.202 122.202 124.562 -2.360 RESID 19 (E): HA 4.139 4.139 4.734 -0.595 RESID 19 (E): C 176.869 176.869 176.813 0.056 RESID 19 (E): CA 58.600 58.600 56.570 2.030 RESID 19 (E): CB 29.382 29.382 29.726 -0.344 RESID 19 (E): H 9.013 9.013 8.934 0.079 RESID 20 (G): N 112.893 112.893 111.554 1.339 RESID 20 (G): C 174.878 174.878 172.992 1.886 RESID 20 (G): CA 44.995 44.995 44.966 0.029 RESID 20 (G): H 8.926 8.926 8.407 0.519 RESID 21 (G): N 110.354 110.354 107.244 3.110 RESID 21 (G): C 171.623 171.623 171.848 -0.225 RESID 21 (G): CA 44.398 44.398 45.463 -1.065 RESID 21 (G): H 8.258 8.258 7.577 0.681 RESID 22 (Q): N 117.541 117.541 117.932 -0.391 RESID 22 (Q): HA 5.677 5.677 5.105 0.572 RESID 22 (Q): C 175.957 175.957 174.510 1.447 RESID 22 (Q): CA 54.944 54.944 54.731 0.213 RESID 22 (Q): CB 31.085 31.085 32.134 -1.049 RESID 22 (Q): H 8.564 8.564 8.620 -0.056 RESID 23 (W): N 127.208 127.208 123.385 3.823 RESID 23 (W): HA 5.199 5.199 5.087 0.112 RESID 23 (W): CA 54.531 54.531 54.329 0.202 RESID 23 (W): CB 31.683 31.683 32.361 -0.678 RESID 23 (W): H 9.347 9.347 8.950 0.397 RESID 24 (E): N 123.504 123.504 121.869 1.635 RESID 24 (E): HA 5.508 5.508 5.354 0.154 RESID 24 (E): C 174.222 174.222 175.342 -1.120 RESID 24 (E): CA 55.591 55.591 55.214 0.377 RESID 24 (E): CB 30.615 30.615 32.443 -1.828 RESID 24 (E): H 9.296 9.296 8.545 0.751 RESID 25 (I): N 123.447 123.447 126.987 -3.540 RESID 25 (I): HA 3.436 3.436 3.367 0.069 RESID 25 (I): C 175.790 175.790 174.348 1.442 RESID 25 (I): CA 59.627 59.627 59.969 -0.342 RESID 25 (I): CB 40.952 40.952 40.582 0.370 RESID 25 (I): H 8.635 8.635 8.588 0.047 RESID 26 (G): N 111.544 111.544 112.607 -1.063 RESID 26 (G): C 172.122 172.122 173.237 -1.115 RESID 26 (G): CA 44.078 44.078 44.534 -0.456 RESID 26 (G): H 3.381 3.381 6.423 -3.042 RESID 27 (S): N 112.279 112.279 116.176 -3.897 RESID 27 (S): HA 4.876 4.876 4.763 0.113 RESID 27 (S): C 174.113 174.113 174.713 -0.600 RESID 27 (S): CA 56.954 56.954 59.123 -2.169 RESID 27 (S): CB 64.554 64.554 65.919 -1.365 RESID 27 (S): H 8.212 8.212 8.836 -0.624 RESID 28 (R): N 120.872 120.872 124.495 -3.623 RESID 28 (R): HA 4.763 4.763 4.403 0.360 RESID 28 (R): C 176.119 176.119 176.149 -0.030 RESID 28 (R): CA 55.117 55.117 56.244 -1.127 RESID 28 (R): CB 31.830 31.830 30.966 0.864 RESID 28 (R): H 7.849 7.849 8.644 -0.795 RESID 29 (S): N 118.985 118.985 117.103 1.882 RESID 29 (S): HA 4.192 4.192 4.488 -0.296 RESID 29 (S): C 174.622 174.622 174.675 -0.053 RESID 29 (S): CA 60.072 60.072 59.641 0.431 RESID 29 (S): CB 62.876 62.876 63.442 -0.566 RESID 29 (S): H 8.892 8.892 8.677 0.215 RESID 30 (D): N 117.632 117.632 120.086 -2.454 RESID 30 (D): HA 4.618 4.618 4.731 -0.113 RESID 30 (D): C 175.101 175.101 175.219 -0.118 RESID 30 (D): CA 53.052 53.052 54.605 -1.554 RESID 30 (D): CB 40.523 40.523 41.100 -0.577 RESID 30 (D): H 8.441 8.441 8.143 0.298 RESID 31 (Q): N 118.273 118.273 118.817 -0.544 RESID 31 (Q): HA 4.485 4.485 4.577 -0.092 RESID 31 (Q): C 173.453 173.453 174.116 -0.663 RESID 31 (Q): CA 54.868 54.868 55.264 -0.396 RESID 31 (Q): CB 33.249 33.249 30.306 2.943 RESID 31 (Q): H 7.029 7.029 7.599 -0.570 RESID 32 (N): N 120.865 120.865 121.149 -0.284 RESID 32 (N): HA 5.120 5.120 4.950 0.170 RESID 32 (N): C 175.198 175.198 174.627 0.571 RESID 32 (N): CA 51.869 51.869 52.752 -0.883 RESID 32 (N): CB 39.630 39.630 40.524 -0.894 RESID 32 (N): H 8.713 8.713 8.554 0.159 RESID 33 (V): N 122.111 122.111 120.706 1.405 RESID 33 (V): HA 3.705 3.705 4.033 -0.328 RESID 33 (V): C 174.950 174.950 175.449 -0.499 RESID 33 (V): CA 63.847 63.847 62.892 0.955 RESID 33 (V): CB 32.350 32.350 32.673 -0.324 RESID 33 (V): H 8.542 8.542 8.771 -0.229 RESID 34 (V): N 113.282 113.282 119.109 -5.827 RESID 34 (V): HA 4.645 4.645 4.463 0.182 RESID 34 (V): C 175.574 175.574 174.400 1.174 RESID 34 (V): CA 59.974 59.974 60.957 -0.983 RESID 34 (V): CB 33.029 33.029 33.348 -0.319 RESID 34 (V): H 8.744 8.744 8.628 0.116 RESID 35 (A): N 122.102 122.102 120.986 1.116 RESID 35 (A): HA 4.803 4.803 5.124 -0.321 RESID 35 (A): C 175.947 175.947 174.925 1.022 RESID 35 (A): CA 53.250 53.250 51.013 2.237 RESID 35 (A): CB 21.628 21.628 22.290 -0.662 RESID 35 (A): H 7.677 7.677 7.760 -0.083 RESID 36 (I): N 118.005 118.005 121.677 -3.672 RESID 36 (I): HA 4.028 4.028 4.331 -0.303 RESID 36 (I): C 173.116 173.116 173.788 -0.672 RESID 36 (I): CA 62.182 62.182 61.082 1.100 RESID 36 (I): CB 42.485 42.485 41.835 0.650 RESID 36 (I): H 8.126 8.126 8.636 -0.510 RESID 37 (N): N 125.632 125.632 125.993 -0.361 RESID 37 (N): HA 5.681 5.681 5.825 -0.144 RESID 37 (N): C 174.854 174.854 173.380 1.474 RESID 37 (N): CA 52.530 52.530 51.996 0.534 RESID 37 (N): CB 38.853 38.853 41.646 -2.793 RESID 37 (N): H 8.577 8.577 8.760 -0.183 RESID 38 (V): N 114.223 114.223 119.695 -5.472 RESID 38 (V): HA 5.203 5.203 4.969 0.234 RESID 38 (V): C 174.854 174.854 173.247 1.607 RESID 38 (V): CA 57.980 57.980 59.995 -2.015 RESID 38 (V): CB 36.044 36.044 35.235 0.809 RESID 38 (V): H 8.874 8.874 8.726 0.148 RESID 39 (E): N 118.277 118.277 122.882 -4.605 RESID 39 (E): HA 5.082 5.082 5.145 -0.063 RESID 39 (E): C 174.548 174.548 175.610 -1.062 RESID 39 (E): CA 54.993 54.993 53.855 1.137 RESID 39 (E): CB 33.578 33.578 34.247 -0.669 RESID 39 (E): H 8.761 8.761 9.330 -0.569 RESID 40 (S): N 114.960 114.960 120.789 -5.829 RESID 40 (S): HA 5.265 5.265 4.991 0.274 RESID 40 (S): C 175.783 175.783 175.116 0.667 RESID 40 (S): CA 55.880 55.880 57.848 -1.968 RESID 40 (S): CB 65.911 65.911 63.600 2.311 RESID 40 (S): H 8.500 8.500 8.536 -0.036 RESID 41 (G): N 117.567 117.567 111.565 6.002 RESID 41 (G): C 174.119 174.119 174.697 -0.578 RESID 41 (G): CA 44.688 44.688 45.333 -0.645 RESID 41 (G): H 9.533 9.533 8.590 0.943 RESID 42 (D): N 122.141 122.141 121.104 1.037 RESID 42 (D): HA 4.800 4.800 4.789 0.011 RESID 42 (D): C 176.121 176.121 176.348 -0.227 RESID 42 (D): CA 52.146 52.146 53.447 -1.301 RESID 42 (D): CB 39.354 39.354 42.413 -3.058 RESID 42 (D): H 8.644 8.644 8.157 0.487 RESID 43 (D): N 116.025 116.025 120.988 -4.963 RESID 43 (D): HA 4.229 4.229 4.438 -0.208 RESID 43 (D): C 176.018 176.018 176.664 -0.646 RESID 43 (D): CA 55.249 55.249 55.234 0.015 RESID 43 (D): CB 38.559 38.559 38.825 -0.266 RESID 43 (D): H 9.111 9.111 8.709 0.402 RESID 44 (G): N 104.263 104.263 109.508 -5.245 RESID 44 (G): C 173.922 173.922 174.965 -1.043 RESID 44 (G): CA 45.301 45.301 45.610 -0.309 RESID 44 (G): H 9.063 9.063 8.441 0.622 RESID 45 (Q): N 121.691 121.691 118.385 3.306 RESID 45 (Q): HA 4.086 4.086 4.482 -0.396 RESID 45 (Q): C 176.284 176.284 174.836 1.448 RESID 45 (Q): CA 58.118 58.118 57.524 0.594 RESID 45 (Q): CB 27.674 27.674 29.426 -1.752 RESID 45 (Q): H 7.356 7.356 8.602 -1.246 RESID 46 (T): N 111.843 111.843 109.875 1.968 RESID 46 (T): HA 5.355 5.355 5.570 -0.215 RESID 46 (T): C 174.451 174.451 173.442 1.009 RESID 46 (T): CA 59.644 59.644 59.935 -0.291 RESID 46 (T): CB 72.714 72.714 71.707 1.007 RESID 46 (T): H 10.123 10.123 7.627 2.496 RESID 47 (L): N 119.302 119.302 123.379 -4.077 RESID 47 (L): HA 4.807 4.807 4.839 -0.032 RESID 47 (L): C 175.487 175.487 174.804 0.683 RESID 47 (L): CA 53.070 53.070 54.012 -0.942 RESID 47 (L): CB 48.003 48.003 45.036 2.967 RESID 47 (L): H 8.364 8.364 8.983 -0.619 RESID 48 (N): N 116.844 116.844 120.412 -3.568 RESID 48 (N): HA 5.729 5.729 6.016 -0.287 RESID 48 (N): C 174.460 174.460 174.792 -0.332 RESID 48 (N): CA 52.739 52.739 51.794 0.945 RESID 48 (N): CB 43.413 43.413 43.009 0.404 RESID 48 (N): H 8.748 8.748 8.960 -0.212 RESID 49 (G): N 109.417 109.417 109.254 0.163 RESID 49 (G): C 172.126 172.126 172.127 -0.001 RESID 49 (G): CA 46.491 46.491 46.258 0.233 RESID 49 (G): H 8.744 8.744 8.940 -0.196 RESID 50 (T): N 119.162 119.162 117.391 1.771 RESID 50 (T): HA 5.556 5.556 5.319 0.237 RESID 50 (T): C 171.790 171.790 172.810 -1.020 RESID 50 (T): CA 59.371 59.371 62.146 -2.775 RESID 50 (T): CB 72.799 72.799 71.788 1.011 RESID 50 (T): H 8.799 8.799 8.926 -0.127 RESID 51 (M): N 115.232 115.232 127.050 -11.818 RESID 51 (M): HA 4.886 4.886 4.855 0.031 RESID 51 (M): C 172.708 172.708 174.007 -1.299 RESID 51 (M): CA 54.722 54.722 54.207 0.515 RESID 51 (M): CB 34.557 34.557 36.443 -1.886 RESID 51 (M): H 9.062 9.062 9.273 -0.211 RESID 52 (T): N 113.697 113.697 122.697 -9.000 RESID 52 (T): HA 4.682 4.682 4.756 -0.074 RESID 52 (T): C 173.952 173.952 173.398 0.554 RESID 52 (T): CA 61.395 61.395 61.328 0.067 RESID 52 (T): CB 71.734 71.734 70.720 1.014 RESID 52 (T): H 8.685 8.685 8.784 -0.099 RESID 53 (Y): N 129.086 129.086 126.066 3.020 RESID 53 (Y): HA 4.800 4.800 4.690 0.110 RESID 53 (Y): C 175.214 175.214 176.384 -1.170 RESID 53 (Y): CA 58.881 58.881 58.466 0.415 RESID 53 (Y): CB 40.512 40.512 39.718 0.794 RESID 53 (Y): H 10.112 10.112 8.719 1.393 RESID 54 (A): N 119.947 119.947 123.960 -4.013 RESID 54 (A): HA 4.002 4.002 4.307 -0.305 RESID 54 (A): C 178.285 178.285 177.632 0.653 RESID 54 (A): CA 53.971 53.971 53.072 0.899 RESID 54 (A): CB 18.717 18.717 17.788 0.929 RESID 54 (A): H 8.704 8.704 8.656 0.048 RESID 55 (G): N 110.940 110.940 111.904 -0.964 RESID 55 (G): C 173.903 173.903 174.338 -0.435 RESID 55 (G): CA 45.016 45.016 45.258 -0.242 RESID 55 (G): H 8.745 8.745 8.409 0.336 RESID 56 (E): N 120.073 120.073 120.293 -0.220 RESID 56 (E): HA 4.709 4.709 4.688 0.021 RESID 56 (E): C 175.906 175.906 176.442 -0.536 RESID 56 (E): CA 54.423 54.423 55.142 -0.719 RESID 56 (E): CB 32.824 32.824 32.185 0.639 RESID 56 (E): H 8.039 8.039 7.746 0.293 RESID 57 (G): N 105.298 105.298 108.962 -3.664 RESID 57 (G): CA 43.802 43.802 43.944 -0.142 RESID 57 (G): H 7.937 7.937 8.422 -0.485 RESID 58 (P): HA 4.934 4.934 5.017 -0.083 RESID 58 (P): C 177.785 177.785 176.460 1.325 RESID 58 (P): CA 63.132 63.132 62.743 0.389 RESID 58 (P): CB 31.840 31.840 32.819 -0.979 RESID 59 (I): N 117.386 117.386 116.123 1.263 RESID 59 (I): HA 4.988 4.988 4.722 0.266 RESID 59 (I): C 175.688 175.688 175.002 0.686 RESID 59 (I): CA 59.543 59.543 59.168 0.375 RESID 59 (I): CB 42.288 42.288 41.335 0.953 RESID 59 (I): H 9.600 9.600 8.972 0.628 RESID 60 (G): N 107.164 107.164 107.919 -0.755 RESID 60 (G): C 173.787 173.787 172.477 1.310 RESID 60 (G): CA 46.235 46.235 44.316 1.919 RESID 60 (G): H 8.957 8.957 8.337 0.620 RESID 61 (F): N 124.597 124.597 126.574 -1.977 RESID 61 (F): HA 5.223 5.223 5.782 -0.559 RESID 61 (F): C 173.126 173.126 173.641 -0.515 RESID 61 (F): CA 56.861 56.861 56.033 0.828 RESID 61 (F): CB 43.217 43.217 43.175 0.042 RESID 61 (F): H 8.788 8.788 9.124 -0.336 RESID 62 (R): N 129.706 129.706 128.026 1.680 RESID 62 (R): HA 5.132 5.132 5.200 -0.068 RESID 62 (R): C 172.456 172.456 173.094 -0.638 RESID 62 (R): CA 54.954 54.954 53.831 1.123 RESID 62 (R): CB 32.870 32.870 34.113 -1.243 RESID 62 (R): H 8.405 8.405 8.638 -0.233 RESID 63 (A): N 122.744 122.744 129.559 -6.815 RESID 63 (A): HA 5.345 5.345 5.227 0.118 RESID 63 (A): C 176.120 176.120 175.558 0.562 RESID 63 (A): CA 49.919 49.919 50.107 -0.188 RESID 63 (A): CB 24.773 24.773 22.898 1.875 RESID 63 (A): H 8.628 8.628 8.975 -0.347 RESID 64 (T): N 116.855 116.855 119.034 -2.179 RESID 64 (T): HA 4.848 4.848 5.059 -0.211 RESID 64 (T): C 172.957 172.957 173.462 -0.505 RESID 64 (T): CA 61.211 61.211 61.261 -0.050 RESID 64 (T): CB 71.064 71.064 71.335 -0.271 RESID 64 (T): H 8.315 8.315 8.807 -0.492 RESID 65 (L): N 129.360 129.360 129.622 -0.262 RESID 65 (L): HA 3.362 3.362 3.930 -0.568 RESID 65 (L): C 176.459 176.459 175.979 0.480 RESID 65 (L): CA 55.687 55.687 54.464 1.223 RESID 65 (L): CB 41.711 41.711 41.542 0.169 RESID 65 (L): H 8.877 8.877 9.097 -0.220 RESID 66 (L): N 128.683 128.683 126.879 1.804 RESID 66 (L): HA 4.376 4.376 4.496 -0.120 RESID 66 (L): C 177.621 177.621 176.597 1.024 RESID 66 (L): CA 54.700 54.700 55.072 -0.372 RESID 66 (L): CB 42.302 42.302 42.752 -0.450 RESID 66 (L): H 9.320 9.320 9.003 0.317 RESID 67 (G): N 105.361 105.361 105.147 0.214 RESID 67 (G): C 173.618 173.618 173.276 0.342 RESID 67 (G): CA 43.367 43.367 44.257 -0.890 RESID 67 (G): H 6.639 6.639 7.379 -0.740 RESID 68 (N): N 121.848 121.848 118.269 3.579 RESID 68 (N): HA 4.331 4.331 4.310 0.021 RESID 68 (N): C 174.316 174.316 174.810 -0.494 RESID 68 (N): CA 54.552 54.552 54.116 0.436 RESID 68 (N): CB 37.165 37.165 37.102 0.063 RESID 68 (N): H 9.236 9.236 8.829 0.407 RESID 69 (N): N 109.509 109.509 108.638 0.871 RESID 69 (N): HA 4.080 4.080 4.288 -0.208 RESID 69 (N): C 171.456 171.456 174.183 -2.727 RESID 69 (N): CA 55.750 55.750 55.045 0.704 RESID 69 (N): CB 37.306 37.306 37.445 -0.139 RESID 69 (N): H 8.651 8.651 8.677 -0.026 RESID 70 (S): N 113.479 113.479 115.651 -2.172 RESID 70 (S): HA 5.437 5.437 4.967 0.470 RESID 70 (S): C 173.750 173.750 173.226 0.524 RESID 70 (S): CA 57.139 57.139 59.349 -2.210 RESID 70 (S): CB 63.818 63.818 64.078 -0.260 RESID 70 (S): H 7.693 7.693 7.597 0.096 RESID 71 (Y): N 123.132 123.132 125.359 -2.227 RESID 71 (Y): HA 5.143 5.143 5.167 -0.024 RESID 71 (Y): CA 56.648 56.648 56.763 -0.115 RESID 71 (Y): CB 42.445 42.445 40.859 1.586 RESID 71 (Y): H 9.326 9.326 9.553 -0.227 RESID 72 (E): N 122.396 122.396 123.525 -1.129 RESID 72 (E): HA 4.806 4.806 4.609 0.197 RESID 72 (E): C 175.698 175.698 175.333 0.365 RESID 72 (E): CA 55.167 55.167 55.423 -0.256 RESID 72 (E): CB 30.184 30.184 30.526 -0.342 RESID 72 (E): H 8.624 8.624 9.183 -0.559 RESID 73 (V): N 128.513 128.513 128.582 -0.069 RESID 73 (V): HA 4.199 4.199 4.564 -0.365 RESID 73 (V): C 175.369 175.369 174.813 0.556 RESID 73 (V): CA 61.480 61.480 60.989 0.491 RESID 73 (V): CB 33.333 33.333 33.444 -0.111 RESID 73 (V): H 8.564 8.564 9.176 -0.612 RESID 74 (E): N 124.842 124.842 126.742 -1.900 RESID 74 (E): HA 5.087 5.087 5.258 -0.171 RESID 74 (E): C 174.415 174.415 174.999 -0.584 RESID 74 (E): CA 54.337 54.337 54.763 -0.426 RESID 74 (E): CB 35.157 35.157 33.484 1.673 RESID 74 (E): H 9.011 9.011 8.951 0.060 RESID 75 (N): N 116.136 116.136 119.797 -3.661 RESID 75 (N): HA 6.139 6.139 5.926 0.213 RESID 75 (N): C 172.703 172.703 173.406 -0.703 RESID 75 (N): CA 51.825 51.825 51.818 0.007 RESID 75 (N): CB 45.896 45.896 43.896 2.000 RESID 75 (N): H 9.424 9.424 9.299 0.125 RESID 76 (Q): N 120.762 120.762 118.180 2.582 RESID 76 (Q): HA 4.040 4.040 4.285 -0.245 RESID 76 (Q): C 173.113 173.113 173.837 -0.724 RESID 76 (Q): CA 54.223 54.223 54.129 0.094 RESID 76 (Q): CB 30.348 30.348 30.894 -0.546 RESID 76 (Q): H 7.106 7.106 8.513 -1.407 RESID 77 (W): N 125.598 125.598 122.834 2.764 RESID 77 (W): HA 5.152 5.152 5.163 -0.011 RESID 77 (W): C 175.502 175.502 175.865 -0.363 RESID 77 (W): CA 55.764 55.764 56.447 -0.683 RESID 77 (W): CB 29.999 29.999 31.337 -1.339 RESID 77 (W): H 8.181 8.181 7.903 0.278 RESID 78 (G): N 107.901 107.901 108.494 -0.593 RESID 78 (G): C 174.611 174.611 174.119 0.492 RESID 78 (G): CA 44.902 44.902 44.678 0.224 RESID 78 (G): H 8.778 8.778 8.827 -0.049 RESID 79 (G): N 109.844 109.844 107.690 2.154 RESID 79 (G): C 173.782 173.782 173.478 0.304 RESID 79 (G): CA 43.793 43.793 44.555 -0.762 RESID 79 (G): H 8.198 8.198 7.389 0.809 RESID 80 (D): N 115.837 115.837 118.619 -2.782 RESID 80 (D): HA 4.241 4.241 4.671 -0.430 RESID 80 (D): C 177.285 177.285 176.907 0.378 RESID 80 (D): CA 56.183 56.183 55.818 0.365 RESID 80 (D): CB 40.523 40.523 41.070 -0.547 RESID 80 (D): H 8.132 8.132 8.559 -0.427 RESID 81 (S): N 112.690 112.690 113.331 -0.641 RESID 81 (S): HA 4.513 4.513 4.382 0.131 RESID 81 (S): C 173.684 173.684 174.142 -0.458 RESID 81 (S): CA 57.232 57.232 57.783 -0.551 RESID 81 (S): CB 63.170 63.170 62.964 0.206 RESID 81 (S): H 8.179 8.179 7.906 0.273 RESID 82 (A): N 126.310 126.310 126.555 -0.245 RESID 82 (A): HA 4.403 4.403 4.468 -0.065 RESID 82 (A): CA 50.466 50.466 49.858 0.608 RESID 82 (A): CB 18.198 18.198 18.355 -0.157 RESID 82 (A): H 7.274 7.274 7.173 0.101 RESID 83 (P): HA 4.373 4.373 4.220 0.153 RESID 83 (P): C 175.378 175.378 174.972 0.406 RESID 83 (P): CA 62.327 62.327 62.261 0.066 RESID 83 (P): CB 32.164 32.164 32.520 -0.356 RESID 84 (W): N 120.106 120.106 117.321 2.785 RESID 84 (W): HA 4.271 4.271 4.587 -0.316 RESID 84 (W): C 176.358 176.358 176.055 0.303 RESID 84 (W): CA 56.946 56.946 56.520 0.426 RESID 84 (W): CB 29.716 29.716 30.868 -1.152 RESID 84 (W): H 8.329 8.329 7.943 0.386 RESID 85 (H): N 118.543 118.543 121.733 -3.190 RESID 85 (H): HA 4.918 4.918 4.968 -0.050 RESID 85 (H): C 174.950 174.950 175.276 -0.326 RESID 85 (H): CA 53.469 53.469 54.886 -1.417 RESID 85 (H): CB 31.673 31.673 33.150 -1.476 RESID 85 (H): H 9.204 9.204 9.043 0.161 RESID 86 (S): N 117.803 117.803 118.057 -0.254 RESID 86 (S): HA 4.412 4.412 4.190 0.222 RESID 86 (S): C 175.691 175.691 174.558 1.133 RESID 86 (S): CA 60.257 60.257 60.164 0.093 RESID 86 (S): CB 63.015 63.015 63.536 -0.521 RESID 86 (S): H 9.168 9.168 8.992 0.176 RESID 87 (G): N 115.773 115.773 113.473 2.300 RESID 87 (G): C 174.288 174.288 173.739 0.549 RESID 87 (G): CA 44.701 44.701 45.044 -0.343 RESID 87 (G): H 9.284 9.284 9.129 0.155 RESID 88 (G): N 109.162 109.162 107.244 1.918 RESID 88 (G): C 171.120 171.120 171.830 -0.710 RESID 88 (G): CA 44.594 44.594 45.031 -0.437 RESID 88 (G): H 8.054 8.054 7.919 0.135 RESID 89 (N): N 117.048 117.048 120.051 -3.003 RESID 89 (N): HA 6.038 6.038 5.730 0.308 RESID 89 (N): C 175.287 175.287 174.947 0.340 RESID 89 (N): CA 51.865 51.865 52.441 -0.576 RESID 89 (N): CB 39.605 39.605 40.099 -0.494 RESID 89 (N): H 8.516 8.516 8.730 -0.214 RESID 90 (W): N 125.844 125.844 126.404 -0.560 RESID 90 (W): HA 5.253 5.253 5.071 0.182 RESID 90 (W): C 175.278 175.278 175.522 -0.244 RESID 90 (W): CA 54.268 54.268 54.231 0.037 RESID 90 (W): CB 31.958 31.958 31.394 0.564 RESID 90 (W): H 9.282 9.282 9.181 0.101 RESID 91 (I): N 123.134 123.134 121.501 1.633 RESID 91 (I): HA 5.446 5.446 5.132 0.314 RESID 91 (I): C 175.489 175.489 175.443 0.046 RESID 91 (I): CA 60.826 60.826 59.521 1.305 RESID 91 (I): CB 39.676 39.676 37.748 1.928 RESID 91 (I): H 9.318 9.318 8.570 0.748 RESID 92 (L): N 123.452 123.452 129.741 -6.289 RESID 92 (L): HA 3.942 3.942 3.724 0.218 RESID 92 (L): C 173.620 173.620 174.521 -0.901 RESID 92 (L): CA 52.256 52.256 53.506 -1.250 RESID 92 (L): CB 43.508 43.508 41.737 1.771 RESID 92 (L): H 8.463 8.463 8.809 -0.346 RESID 93 (G): N 103.987 103.987 108.343 -4.356 RESID 93 (G): C 172.284 172.284 173.950 -1.666 RESID 93 (G): CA 43.500 43.500 45.314 -1.814 RESID 93 (G): H 2.937 2.937 6.723 -3.786 RESID 94 (S): N 110.274 110.274 118.239 -7.965 RESID 94 (S): HA 4.711 4.711 4.864 -0.153 RESID 94 (S): C 174.784 174.784 175.609 -0.825 RESID 94 (S): CA 56.555 56.555 59.090 -2.535 RESID 94 (S): CB 65.051 65.051 64.736 0.315 RESID 94 (S): H 7.919 7.919 9.804 -1.885 RESID 95 (R): N 123.020 123.020 122.375 0.645 RESID 95 (R): HA 4.672 4.672 4.464 0.208 RESID 95 (R): C 176.120 176.120 177.690 -1.570 RESID 95 (R): CA 55.374 55.374 55.334 0.040 RESID 95 (R): CB 31.848 31.848 31.297 0.551 RESID 95 (R): H 9.148 9.148 7.592 1.556 RESID 96 (E): N 120.357 120.357 124.495 -4.138 RESID 96 (E): HA 4.282 4.282 4.009 0.273 RESID 96 (E): C 176.278 176.278 176.343 -0.065 RESID 96 (E): CA 56.530 56.530 58.978 -2.449 RESID 96 (E): CB 30.153 30.153 29.659 0.494 RESID 96 (E): H 8.610 8.610 8.894 -0.284 RESID 97 (N): N 117.678 117.678 114.317 3.361 RESID 97 (N): HA 4.612 4.612 4.750 -0.138 RESID 97 (N): C 173.949 173.949 174.273 -0.324 RESID 97 (N): CA 53.015 53.015 51.848 1.167 RESID 97 (N): CB 38.166 38.166 37.979 0.187 RESID 97 (N): H 8.533 8.533 8.074 0.459 RESID 98 (Q): N 118.592 118.592 119.963 -1.371 RESID 98 (Q): HA 4.360 4.360 4.476 -0.116 RESID 98 (Q): C 173.116 173.116 174.153 -1.037 RESID 98 (Q): CA 55.628 55.628 55.435 0.193 RESID 98 (Q): CB 30.869 30.869 31.882 -1.013 RESID 98 (Q): H 7.663 7.663 7.421 0.242 RESID 99 (N): N 122.855 122.855 121.443 1.412 RESID 99 (N): HA 5.135 5.135 5.044 0.091 RESID 99 (N): C 175.287 175.287 175.189 0.098 RESID 99 (N): CA 52.990 52.990 52.637 0.353 RESID 99 (N): CB 40.491 40.491 40.133 0.358 RESID 99 (N): H 8.759 8.759 8.673 0.086 RESID 100 (V): N 121.385 121.385 120.081 1.304 RESID 100 (V): HA 3.748 3.748 3.936 -0.188 RESID 100 (V): C 174.956 174.956 176.408 -1.452 RESID 100 (V): CA 63.843 63.843 63.082 0.761 RESID 100 (V): CB 32.443 32.443 31.177 1.266 RESID 100 (V): H 8.717 8.717 7.985 0.732 RESID 101 (V): N 112.736 112.736 120.529 -7.793 RESID 101 (V): HA 4.645 4.645 4.429 0.216 RESID 101 (V): C 175.577 175.577 174.619 0.958 RESID 101 (V): CA 59.963 59.963 61.647 -1.684 RESID 101 (V): CB 33.041 33.041 33.564 -0.523 RESID 101 (V): H 8.802 8.802 8.788 0.014 RESID 102 (A): N 122.104 122.104 120.701 1.403 RESID 102 (A): HA 4.807 4.807 5.251 -0.444 RESID 102 (A): C 176.046 176.046 175.016 1.030 RESID 102 (A): CA 53.254 53.254 50.824 2.430 RESID 102 (A): CB 21.625 21.625 22.136 -0.510 RESID 102 (A): H 7.677 7.677 7.716 -0.039 RESID 103 (I): N 118.218 118.218 121.754 -3.536 RESID 103 (I): HA 4.027 4.027 4.288 -0.261 RESID 103 (I): C 173.118 173.118 173.870 -0.752 RESID 103 (I): CA 62.227 62.227 60.593 1.634 RESID 103 (I): CB 42.471 42.471 41.454 1.017 RESID 103 (I): H 8.102 8.102 8.510 -0.408 RESID 104 (N): N 125.938 125.938 126.908 -0.970 RESID 104 (N): HA 5.686 5.686 5.220 0.466 RESID 104 (N): C 174.870 174.870 173.542 1.328 RESID 104 (N): CA 52.553 52.553 52.069 0.485 RESID 104 (N): CB 38.852 38.852 39.970 -1.118 RESID 104 (N): H 8.668 8.668 8.874 -0.206 RESID 105 (V): N 114.631 114.631 119.954 -5.323 RESID 105 (V): HA 5.205 5.205 4.912 0.293 RESID 105 (V): C 174.788 174.788 173.461 1.327 RESID 105 (V): CA 57.979 57.979 60.246 -2.267 RESID 105 (V): CB 36.040 36.040 35.291 0.749 RESID 105 (V): H 8.933 8.933 8.701 0.232 RESID 106 (E): N 118.347 118.347 127.049 -8.702 RESID 106 (E): HA 5.080 5.080 5.014 0.066 RESID 106 (E): C 174.777 174.777 174.757 0.020 RESID 106 (E): CA 54.967 54.967 55.229 -0.262 RESID 106 (E): CB 33.643 33.643 33.407 0.236 RESID 106 (E): H 8.814 8.814 8.564 0.250 RESID 107 (S): N 115.335 115.335 122.077 -6.742 RESID 107 (S): HA 5.266 5.266 4.827 0.439 RESID 107 (S): C 175.787 175.787 173.210 2.577 RESID 107 (S): CA 55.888 55.888 57.590 -1.702 RESID 107 (S): CB 65.921 65.921 64.855 1.066 RESID 107 (S): H 8.576 8.576 8.661 -0.085 RESID 108 (G): N 117.567 117.567 112.696 4.871 RESID 108 (G): C 173.959 173.959 174.685 -0.726 RESID 108 (G): CA 44.677 44.677 44.594 0.083 RESID 108 (G): H 9.532 9.532 8.655 0.877 RESID 109 (D): N 122.108 122.108 120.042 2.066 RESID 109 (D): HA 4.801 4.801 4.672 0.129 RESID 109 (D): C 176.203 176.203 175.664 0.539 RESID 109 (D): CA 52.134 52.134 53.133 -0.999 RESID 109 (D): CB 39.342 39.342 41.672 -2.330 RESID 109 (D): H 8.605 8.605 7.570 1.035 RESID 110 (D): N 116.197 116.197 119.332 -3.135 RESID 110 (D): HA 4.222 4.222 4.570 -0.348 RESID 110 (D): C 175.951 175.951 176.686 -0.735 RESID 110 (D): CA 55.198 55.198 53.766 1.433 RESID 110 (D): CB 38.630 38.630 40.601 -1.971 RESID 110 (D): H 9.087 9.087 8.496 0.591 RESID 111 (G): N 103.841 103.841 107.715 -3.874 RESID 111 (G): C 173.924 173.924 174.637 -0.713 RESID 111 (G): CA 45.163 45.163 45.745 -0.582 RESID 111 (G): H 8.930 8.930 8.427 0.503 RESID 112 (Q): N 121.626 121.626 119.806 1.820 RESID 112 (Q): HA 4.070 4.070 4.161 -0.091 RESID 112 (Q): C 176.431 176.431 175.157 1.274 RESID 112 (Q): CA 58.273 58.273 57.684 0.589 RESID 112 (Q): CB 27.693 27.693 29.204 -1.511 RESID 112 (Q): H 7.351 7.351 8.426 -1.075 RESID 113 (T): N 112.322 112.322 109.490 2.832 RESID 113 (T): HA 5.331 5.331 5.369 -0.038 RESID 113 (T): C 174.452 174.452 173.166 1.286 RESID 113 (T): CA 59.739 59.739 59.662 0.077 RESID 113 (T): CB 71.773 71.773 71.297 0.476 RESID 113 (T): H 10.053 10.053 8.761 1.292 RESID 114 (L): N 122.083 122.083 124.364 -2.281 RESID 114 (L): HA 4.581 4.581 4.660 -0.079 RESID 114 (L): C 175.113 175.113 175.373 -0.260 RESID 114 (L): CA 52.905 52.905 53.065 -0.160 RESID 114 (L): CB 47.033 47.033 42.568 4.465 RESID 114 (L): H 8.978 8.978 8.624 0.354 RESID 115 (N): N 118.846 118.846 122.184 -3.338 RESID 115 (N): HA 5.770 5.770 5.765 0.005 RESID 115 (N): C 174.788 174.788 175.283 -0.495 RESID 115 (N): CA 52.342 52.342 51.596 0.746 RESID 115 (N): CB 43.414 43.414 42.557 0.857 RESID 115 (N): H 8.837 8.837 8.739 0.098 RESID 116 (G): N 109.661 109.661 108.772 0.889 RESID 116 (G): C 172.452 172.452 172.695 -0.243 RESID 116 (G): CA 46.471 46.471 46.173 0.298 RESID 116 (G): H 8.625 8.625 8.925 -0.300 RESID 117 (T): N 120.009 120.009 114.305 5.704 RESID 117 (T): HA 5.556 5.556 5.468 0.088 RESID 117 (T): C 171.619 171.619 173.190 -1.571 RESID 117 (T): CA 59.373 59.373 60.450 -1.077 RESID 117 (T): CB 72.777 72.777 72.773 0.004 RESID 117 (T): H 8.911 8.911 8.953 -0.042 RESID 118 (M): N 115.550 115.550 117.221 -1.671 RESID 118 (M): HA 4.889 4.889 5.126 -0.237 RESID 118 (M): C 172.707 172.707 173.830 -1.123 RESID 118 (M): CA 54.714 54.714 55.018 -0.304 RESID 118 (M): CB 33.663 33.663 37.081 -3.418 RESID 118 (M): H 9.159 9.159 9.281 -0.122 RESID 119 (T): N 113.716 113.716 116.671 -2.955 RESID 119 (T): HA 4.682 4.682 4.835 -0.153 RESID 119 (T): C 173.952 173.952 173.440 0.512 RESID 119 (T): CA 61.395 61.395 61.462 -0.067 RESID 119 (T): CB 71.746 71.746 71.641 0.105 RESID 119 (T): H 8.685 8.685 8.713 -0.028 RESID 120 (Y): N 129.153 129.153 125.367 3.786 RESID 120 (Y): HA 4.800 4.800 4.825 -0.025 RESID 120 (Y): C 175.214 175.214 177.304 -2.090 RESID 120 (Y): CA 58.877 58.877 58.224 0.653 RESID 120 (Y): CB 40.502 40.502 39.941 0.561 RESID 120 (Y): H 10.107 10.107 8.267 1.840 RESID 121 (A): N 119.947 119.947 124.363 -4.416 RESID 121 (A): HA 4.004 4.004 4.184 -0.180 RESID 121 (A): C 178.456 178.456 177.118 1.338 RESID 121 (A): CA 53.956 53.956 53.142 0.814 RESID 121 (A): CB 18.710 18.710 16.923 1.787 RESID 121 (A): H 8.704 8.704 8.858 -0.154 RESID 122 (G): N 111.186 111.186 107.358 3.828 RESID 122 (G): C 173.949 173.949 175.563 -1.614 RESID 122 (G): CA 45.002 45.002 45.166 -0.164 RESID 122 (G): H 8.792 8.792 8.398 0.394 RESID 123 (E): N 120.099 120.099 120.649 -0.550 RESID 123 (E): HA 4.705 4.705 4.278 0.427 RESID 123 (E): C 175.912 175.912 177.501 -1.589 RESID 123 (E): CA 54.414 54.414 57.279 -2.865 RESID 123 (E): CB 32.784 32.784 30.210 2.574 RESID 123 (E): H 8.072 8.072 8.516 -0.444 RESID 124 (G): N 105.303 105.303 108.371 -3.068 RESID 124 (G): CA 43.802 43.802 44.118 -0.316 RESID 124 (G): H 7.939 7.939 7.589 0.350 RESID 125 (P): HA 4.935 4.935 5.069 -0.134 RESID 125 (P): C 177.788 177.788 176.531 1.257 RESID 125 (P): CA 63.131 63.131 63.083 0.048 RESID 125 (P): CB 31.859 31.859 31.894 -0.035 RESID 126 (I): N 117.387 117.387 118.891 -1.504 RESID 126 (I): HA 4.899 4.899 4.711 0.188 RESID 126 (I): C 175.625 175.625 174.988 0.637 RESID 126 (I): CA 59.453 59.453 59.161 0.292 RESID 126 (I): CB 42.548 42.548 41.639 0.909 RESID 126 (I): H 9.599 9.599 8.990 0.609 RESID 127 (G): N 106.753 106.753 108.218 -1.465 RESID 127 (G): C 173.627 173.627 172.817 0.810 RESID 127 (G): CA 46.283 46.283 44.634 1.649 RESID 127 (G): H 8.840 8.840 8.500 0.340 RESID 128 (F): N 124.826 124.826 126.040 -1.214 RESID 128 (F): HA 4.944 4.944 5.251 -0.307 RESID 128 (F): C 173.087 173.087 173.252 -0.165 RESID 128 (F): CA 57.009 57.009 56.727 0.282 RESID 128 (F): CB 43.160 43.160 43.453 -0.293 RESID 128 (F): H 8.924 8.924 9.088 -0.164 RESID 129 (K): N 131.518 131.518 127.883 3.635 RESID 129 (K): HA 4.883 4.883 4.929 -0.046 RESID 129 (K): C 173.863 173.863 173.831 0.032 RESID 129 (K): CA 55.735 55.735 54.521 1.214 RESID 129 (K): CB 34.721 34.721 35.842 -1.121 RESID 129 (K): H 8.201 8.201 8.192 0.009 RESID 130 (G): N 114.030 114.030 113.215 0.815 RESID 130 (G): C 171.951 171.951 172.534 -0.583 RESID 130 (G): CA 43.787 43.787 43.744 0.043 RESID 130 (G): H 9.325 9.325 8.627 0.698 RESID 131 (T): N 120.583 120.583 120.594 -0.011 RESID 131 (T): HA 4.939 4.939 5.116 -0.177 RESID 131 (T): C 173.118 173.118 173.922 -0.804 RESID 131 (T): CA 61.266 61.266 61.169 0.097 RESID 131 (T): CB 70.392 70.392 72.082 -1.690 RESID 131 (T): H 8.916 8.916 8.819 0.097 RESID 132 (L): N 130.774 130.774 129.143 1.631 RESID 132 (L): HA 3.500 3.500 3.748 -0.248 RESID 132 (L): C 176.574 176.574 175.682 0.892 RESID 132 (L): CA 56.187 56.187 55.988 0.199 RESID 132 (L): CB 42.447 42.447 41.843 0.604 RESID 132 (L): H 8.527 8.527 8.837 -0.310 N HA C CA CB H RESID 4 (Y): -2.999 -0.212 0.764 0.183 -0.967 -0.377 RESID 5 (N): 0.837 0.119 1.250 -0.240 -2.104 -0.118 RESID 6 (V): 3.366 -0.197 0.353 1.077 0.336 0.261 RESID 7 (E): -1.898 0.212 -0.240 -0.870 2.023 -0.123 RESID 8 (N): -5.695 0.380 -0.999 -0.724 3.167 0.258 RESID 9 (Q): -3.701 -0.326 -0.535 -0.247 -0.315 -1.581 RESID 10 (W): 2.346 -0.089 -0.014 -0.475 -1.047 0.624 RESID 11 (G): -1.383 ----- -0.307 0.165 ----- 0.130 RESID 12 (G): 0.801 ----- -0.032 -0.642 ----- 0.052 RESID 13 (S): -5.978 -0.152 1.210 1.439 -0.531 -0.143 RESID 14 (S): 0.209 0.396 0.275 -1.685 1.420 -0.334 RESID 15 (A): 1.293 0.024 ----- 0.259 -0.959 0.095 RESID 16 (P): ----- 0.093 0.145 0.238 -0.325 ----- RESID 17 (W): 0.735 -0.180 0.034 0.288 -1.333 0.196 RESID 18 (N): -2.312 0.104 0.413 -0.279 2.351 0.372 RESID 19 (E): -2.360 -0.595 0.056 2.030 -0.344 0.079 RESID 20 (G): 1.339 ----- 1.886 0.029 ----- 0.519 RESID 21 (G): 3.110 ----- -0.225 -1.065 ----- 0.681 RESID 22 (Q): -0.391 0.572 1.447 0.213 -1.049 -0.056 RESID 23 (W): 3.823 0.112 ----- 0.202 -0.678 0.397 RESID 24 (E): 1.635 0.154 -1.120 0.377 -1.828 0.751 RESID 25 (I): -3.540 0.069 1.442 -0.342 0.370 0.047 RESID 26 (G): -1.063 ----- -1.115 -0.456 ----- -3.042 RESID 27 (S): -3.897 0.113 -0.600 -2.169 -1.365 -0.624 RESID 28 (R): -3.623 0.360 -0.030 -1.127 0.864 -0.795 RESID 29 (S): 1.882 -0.296 -0.053 0.431 -0.566 0.215 RESID 30 (D): -2.454 -0.113 -0.118 -1.554 -0.577 0.298 RESID 31 (Q): -0.544 -0.092 -0.663 -0.396 2.943 -0.570 RESID 32 (N): -0.284 0.170 0.571 -0.883 -0.894 0.159 RESID 33 (V): 1.405 -0.328 -0.499 0.955 -0.324 -0.229 RESID 34 (V): -5.827 0.182 1.174 -0.983 -0.319 0.116 RESID 35 (A): 1.116 -0.321 1.022 2.237 -0.662 -0.083 RESID 36 (I): -3.672 -0.303 -0.672 1.100 0.650 -0.510 RESID 37 (N): -0.361 -0.144 1.474 0.534 -2.793 -0.183 RESID 38 (V): -5.472 0.234 1.607 -2.015 0.809 0.148 RESID 39 (E): -4.605 -0.063 -1.062 1.137 -0.669 -0.569 RESID 40 (S): -5.829 0.274 0.667 -1.968 2.311 -0.036 RESID 41 (G): 6.002 ----- -0.578 -0.645 ----- 0.943 RESID 42 (D): 1.037 0.011 -0.227 -1.301 -3.058 0.487 RESID 43 (D): -4.963 -0.208 -0.646 0.015 -0.266 0.402 RESID 44 (G): -5.245 ----- -1.043 -0.309 ----- 0.622 RESID 45 (Q): 3.306 -0.396 1.448 0.594 -1.752 -1.246 RESID 46 (T): 1.968 -0.215 1.009 -0.291 1.007 2.496 RESID 47 (L): -4.077 -0.032 0.683 -0.942 2.967 -0.619 RESID 48 (N): -3.568 -0.287 -0.332 0.945 0.404 -0.212 RESID 49 (G): 0.163 ----- -0.001 0.233 ----- -0.196 RESID 50 (T): 1.771 0.237 -1.020 -2.775 1.011 -0.127 RESID 51 (M): -11.818 0.031 -1.299 0.515 -1.886 -0.211 RESID 52 (T): -9.000 -0.074 0.554 0.067 1.014 -0.099 RESID 53 (Y): 3.020 0.110 -1.170 0.415 0.794 1.393 RESID 54 (A): -4.013 -0.305 0.653 0.899 0.929 0.048 RESID 55 (G): -0.964 ----- -0.435 -0.242 ----- 0.336 RESID 56 (E): -0.220 0.021 -0.536 -0.719 0.639 0.293 RESID 57 (G): -3.664 ----- ----- -0.142 ----- -0.485 RESID 58 (P): ----- -0.083 1.325 0.389 -0.979 ----- RESID 59 (I): 1.263 0.266 0.686 0.375 0.953 0.628 RESID 60 (G): -0.755 ----- 1.310 1.919 ----- 0.620 RESID 61 (F): -1.977 -0.559 -0.515 0.828 0.042 -0.336 RESID 62 (R): 1.680 -0.068 -0.638 1.123 -1.243 -0.233 RESID 63 (A): -6.815 0.118 0.562 -0.188 1.875 -0.347 RESID 64 (T): -2.179 -0.211 -0.505 -0.050 -0.271 -0.492 RESID 65 (L): -0.262 -0.568 0.480 1.223 0.169 -0.220 RESID 66 (L): 1.804 -0.120 1.024 -0.372 -0.450 0.317 RESID 67 (G): 0.214 ----- 0.342 -0.890 ----- -0.740 RESID 68 (N): 3.579 0.021 -0.494 0.436 0.063 0.407 RESID 69 (N): 0.871 -0.208 -2.727 0.704 -0.139 -0.026 RESID 70 (S): -2.172 0.470 0.524 -2.210 -0.260 0.096 RESID 71 (Y): -2.227 -0.024 ----- -0.115 1.586 -0.227 RESID 72 (E): -1.129 0.197 0.365 -0.256 -0.342 -0.559 RESID 73 (V): -0.069 -0.365 0.556 0.491 -0.111 -0.612 RESID 74 (E): -1.900 -0.171 -0.584 -0.426 1.673 0.060 RESID 75 (N): -3.661 0.213 -0.703 0.007 2.000 0.125 RESID 76 (Q): 2.582 -0.245 -0.724 0.094 -0.546 -1.407 RESID 77 (W): 2.764 -0.011 -0.363 -0.683 -1.339 0.278 RESID 78 (G): -0.593 ----- 0.492 0.224 ----- -0.049 RESID 79 (G): 2.154 ----- 0.304 -0.762 ----- 0.809 RESID 80 (D): -2.782 -0.430 0.378 0.365 -0.547 -0.427 RESID 81 (S): -0.641 0.131 -0.458 -0.551 0.206 0.273 RESID 82 (A): -0.245 -0.065 ----- 0.608 -0.157 0.101 RESID 83 (P): ----- 0.153 0.406 0.066 -0.356 ----- RESID 84 (W): 2.785 -0.316 0.303 0.426 -1.152 0.386 RESID 85 (H): -3.190 -0.050 -0.326 -1.417 -1.476 0.161 RESID 86 (S): -0.254 0.222 1.133 0.093 -0.521 0.176 RESID 87 (G): 2.300 ----- 0.549 -0.343 ----- 0.155 RESID 88 (G): 1.918 ----- -0.710 -0.437 ----- 0.135 RESID 89 (N): -3.003 0.308 0.340 -0.576 -0.494 -0.214 RESID 90 (W): -0.560 0.182 -0.244 0.037 0.564 0.101 RESID 91 (I): 1.633 0.314 0.046 1.305 1.928 0.748 RESID 92 (L): -6.289 0.218 -0.901 -1.250 1.771 -0.346 RESID 93 (G): -4.356 ----- -1.666 -1.814 ----- -3.786 RESID 94 (S): -7.965 -0.153 -0.825 -2.535 0.315 -1.885 RESID 95 (R): 0.645 0.208 -1.570 0.040 0.551 1.556 RESID 96 (E): -4.138 0.273 -0.065 -2.449 0.494 -0.284 RESID 97 (N): 3.361 -0.138 -0.324 1.167 0.187 0.459 RESID 98 (Q): -1.371 -0.116 -1.037 0.193 -1.013 0.242 RESID 99 (N): 1.412 0.091 0.098 0.353 0.358 0.086 RESID 100 (V): 1.304 -0.188 -1.452 0.761 1.266 0.732 RESID 101 (V): -7.793 0.216 0.958 -1.684 -0.523 0.014 RESID 102 (A): 1.403 -0.444 1.030 2.430 -0.510 -0.039 RESID 103 (I): -3.536 -0.261 -0.752 1.634 1.017 -0.408 RESID 104 (N): -0.970 0.466 1.328 0.485 -1.118 -0.206 RESID 105 (V): -5.323 0.293 1.327 -2.267 0.749 0.232 RESID 106 (E): -8.702 0.066 0.020 -0.262 0.236 0.250 RESID 107 (S): -6.742 0.439 2.577 -1.702 1.066 -0.085 RESID 108 (G): 4.871 ----- -0.726 0.083 ----- 0.877 RESID 109 (D): 2.066 0.129 0.539 -0.999 -2.330 1.035 RESID 110 (D): -3.135 -0.348 -0.735 1.433 -1.971 0.591 RESID 111 (G): -3.874 ----- -0.713 -0.582 ----- 0.503 RESID 112 (Q): 1.820 -0.091 1.274 0.589 -1.511 -1.075 RESID 113 (T): 2.832 -0.038 1.286 0.077 0.476 1.292 RESID 114 (L): -2.281 -0.079 -0.260 -0.160 4.465 0.354 RESID 115 (N): -3.338 0.005 -0.495 0.746 0.857 0.098 RESID 116 (G): 0.889 ----- -0.243 0.298 ----- -0.300 RESID 117 (T): 5.704 0.088 -1.571 -1.077 0.004 -0.042 RESID 118 (M): -1.671 -0.237 -1.123 -0.304 -3.418 -0.122 RESID 119 (T): -2.955 -0.153 0.512 -0.067 0.105 -0.028 RESID 120 (Y): 3.786 -0.025 -2.090 0.653 0.561 1.840 RESID 121 (A): -4.416 -0.180 1.338 0.814 1.787 -0.154 RESID 122 (G): 3.828 ----- -1.614 -0.164 ----- 0.394 RESID 123 (E): -0.550 0.427 -1.589 -2.865 2.574 -0.444 RESID 124 (G): -3.068 ----- ----- -0.316 ----- 0.350 RESID 125 (P): ----- -0.134 1.257 0.048 -0.035 ----- RESID 126 (I): -1.504 0.188 0.637 0.292 0.909 0.609 RESID 127 (G): -1.465 ----- 0.810 1.649 ----- 0.340 RESID 128 (F): -1.214 -0.307 -0.165 0.282 -0.293 -0.164 RESID 129 (K): 3.635 -0.046 0.032 1.214 -1.121 0.009 RESID 130 (G): 0.815 ----- -0.583 0.043 ----- 0.698 RESID 131 (T): -0.011 -0.177 -0.804 0.097 -1.690 0.097 RESID 132 (L): 1.631 -0.248 0.892 0.199 0.604 -0.310 DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 126 Average Difference: 1.016 +/- 3.315 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 154 Average Difference: -0.008 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 124 Average Difference: -0.020 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 130 Average Difference: 0.093 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 106 Average Difference: -0.044 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 126 Average Difference: -0.025 +/- 0.738 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 121.533 1.669 RESID 3 (L): HA 5.157 5.157 4.761 0.396 RESID 3 (L): C 175.786 175.786 174.772 1.014 RESID 3 (L): CA 54.284 54.284 54.485 -0.201 RESID 3 (L): CB 43.330 43.330 42.900 0.430 RESID 3 (L): H 8.711 8.711 8.210 0.501 RESID 4 (Y): N 120.906 120.906 125.058 -4.152 RESID 4 (Y): HA 5.024 5.024 5.167 -0.143 RESID 4 (Y): C 175.953 175.953 175.134 0.819 RESID 4 (Y): CA 56.377 56.377 56.483 -0.106 RESID 4 (Y): CB 41.655 41.655 42.336 -0.681 RESID 4 (Y): H 9.142 9.142 9.446 -0.304 RESID 5 (N): N 120.496 120.496 120.204 0.292 RESID 5 (N): HA 5.116 5.116 4.980 0.136 RESID 5 (N): C 174.953 174.953 173.561 1.392 RESID 5 (N): CA 52.947 52.947 53.168 -0.221 RESID 5 (N): CB 38.891 38.891 40.937 -2.046 RESID 5 (N): H 8.787 8.787 8.936 -0.149 RESID 6 (V): N 127.428 127.428 124.215 3.213 RESID 6 (V): HA 4.362 4.362 4.258 0.104 RESID 6 (V): C 174.955 174.955 174.358 0.597 RESID 6 (V): CA 61.433 61.433 60.931 0.502 RESID 6 (V): CB 33.331 33.331 33.145 0.186 RESID 6 (V): H 8.806 8.806 8.375 0.431 RESID 7 (E): N 124.355 124.355 126.721 -2.366 RESID 7 (E): HA 4.982 4.982 4.853 0.129 RESID 7 (E): C 174.551 174.551 174.780 -0.229 RESID 7 (E): CA 53.789 53.789 54.717 -0.928 RESID 7 (E): CB 34.567 34.567 32.900 1.667 RESID 7 (E): H 8.800 8.800 8.607 0.193 RESID 8 (N): N 116.231 116.231 122.111 -5.880 RESID 8 (N): HA 6.041 6.041 5.932 0.109 RESID 8 (N): C 172.709 172.709 173.909 -1.200 RESID 8 (N): CA 51.617 51.617 52.514 -0.897 RESID 8 (N): CB 45.585 45.585 42.762 2.823 RESID 8 (N): H 9.320 9.320 9.271 0.049 RESID 9 (Q): N 120.762 120.762 123.425 -2.663 RESID 9 (Q): HA 4.174 4.174 4.353 -0.179 RESID 9 (Q): C 173.454 173.454 173.782 -0.328 RESID 9 (Q): CA 53.960 53.960 54.299 -0.339 RESID 9 (Q): CB 30.691 30.691 31.732 -1.041 RESID 9 (Q): H 6.887 6.887 8.401 -1.514 RESID 10 (W): N 127.775 127.775 123.563 4.212 RESID 10 (W): HA 4.988 4.988 5.045 -0.057 RESID 10 (W): C 175.281 175.281 175.916 -0.635 RESID 10 (W): CA 56.293 56.293 56.552 -0.259 RESID 10 (W): CB 29.742 29.742 31.515 -1.773 RESID 10 (W): H 8.518 8.518 7.785 0.733 RESID 11 (G): N 107.838 107.838 111.056 -3.218 RESID 11 (G): C 174.733 174.733 174.180 0.553 RESID 11 (G): CA 44.836 44.836 44.627 0.208 RESID 11 (G): H 8.461 8.461 8.676 -0.215 RESID 12 (G): N 109.696 109.696 107.683 2.013 RESID 12 (G): C 174.133 174.133 174.159 -0.026 RESID 12 (G): CA 43.789 43.789 44.756 -0.967 RESID 12 (G): H 8.138 8.138 7.461 0.677 RESID 13 (S): N 111.308 111.308 115.141 -3.833 RESID 13 (S): HA 4.092 4.092 4.136 -0.044 RESID 13 (S): C 175.622 175.622 175.634 -0.012 RESID 13 (S): CA 60.494 60.494 60.291 0.203 RESID 13 (S): CB 63.028 63.028 63.579 -0.551 RESID 13 (S): H 8.215 8.215 8.589 -0.374 RESID 14 (S): N 115.290 115.290 115.309 -0.019 RESID 14 (S): HA 4.566 4.566 4.305 0.261 RESID 14 (S): C 173.532 173.532 174.135 -0.603 RESID 14 (S): CA 57.317 57.317 58.724 -1.407 RESID 14 (S): CB 63.230 63.230 63.205 0.025 RESID 14 (S): H 8.213 8.213 7.830 0.383 RESID 15 (A): N 126.470 126.470 125.548 0.922 RESID 15 (A): HA 4.403 4.403 4.570 -0.167 RESID 15 (A): CA 50.464 50.464 49.366 1.098 RESID 15 (A): CB 18.229 18.229 18.659 -0.430 RESID 15 (A): H 7.308 7.308 7.489 -0.181 RESID 16 (P): HA 4.409 4.409 4.314 0.095 RESID 16 (P): C 175.627 175.627 175.077 0.550 RESID 16 (P): CA 62.392 62.392 62.044 0.348 RESID 16 (P): CB 32.137 32.137 32.809 -0.672 RESID 17 (W): N 120.228 120.228 117.961 2.267 RESID 17 (W): HA 4.318 4.318 4.423 -0.105 RESID 17 (W): C 175.951 175.951 175.982 -0.031 RESID 17 (W): CA 56.915 56.915 57.020 -0.105 RESID 17 (W): CB 29.409 29.409 30.637 -1.228 RESID 17 (W): H 8.380 8.380 8.100 0.280 RESID 18 (N): N 120.663 120.663 122.824 -2.161 RESID 18 (N): HA 5.086 5.086 5.057 0.029 RESID 18 (N): C 174.793 174.793 174.482 0.311 RESID 18 (N): CA 51.601 51.601 52.658 -1.057 RESID 18 (N): CB 42.648 42.648 40.920 1.728 RESID 18 (N): H 9.094 9.094 8.838 0.256 RESID 19 (E): N 122.202 122.202 124.508 -2.306 RESID 19 (E): HA 4.139 4.139 4.693 -0.554 RESID 19 (E): C 176.869 176.869 176.602 0.267 RESID 19 (E): CA 58.600 58.600 56.258 2.341 RESID 19 (E): CB 29.382 29.382 29.619 -0.237 RESID 19 (E): H 9.013 9.013 8.978 0.035 RESID 20 (G): N 112.893 112.893 111.917 0.976 RESID 20 (G): C 174.878 174.878 173.230 1.648 RESID 20 (G): CA 44.995 44.995 44.768 0.227 RESID 20 (G): H 8.926 8.926 8.381 0.545 RESID 21 (G): N 110.354 110.354 107.713 2.641 RESID 21 (G): C 171.623 171.623 171.665 -0.042 RESID 21 (G): CA 44.398 44.398 45.232 -0.834 RESID 21 (G): H 8.258 8.258 7.581 0.677 RESID 22 (Q): N 117.541 117.541 117.518 0.023 RESID 22 (Q): HA 5.677 5.677 4.729 0.948 RESID 22 (Q): C 175.957 175.957 174.074 1.883 RESID 22 (Q): CA 54.944 54.944 54.700 0.244 RESID 22 (Q): CB 31.085 31.085 32.470 -1.385 RESID 22 (Q): H 8.564 8.564 8.487 0.077 RESID 23 (W): N 127.208 127.208 120.324 6.884 RESID 23 (W): HA 5.199 5.199 5.108 0.091 RESID 23 (W): CA 54.531 54.531 54.684 -0.153 RESID 23 (W): CB 31.683 31.683 33.338 -1.655 RESID 23 (W): H 9.347 9.347 9.142 0.205 RESID 24 (E): N 123.504 123.504 121.017 2.487 RESID 24 (E): HA 5.508 5.508 5.277 0.231 RESID 24 (E): C 174.222 174.222 175.267 -1.045 RESID 24 (E): CA 55.591 55.591 55.196 0.395 RESID 24 (E): CB 30.615 30.615 32.556 -1.941 RESID 24 (E): H 9.296 9.296 8.655 0.641 RESID 25 (I): N 123.447 123.447 126.295 -2.848 RESID 25 (I): HA 3.436 3.436 3.330 0.106 RESID 25 (I): C 175.790 175.790 174.403 1.387 RESID 25 (I): CA 59.627 59.627 59.816 -0.189 RESID 25 (I): CB 40.952 40.952 40.580 0.372 RESID 25 (I): H 8.635 8.635 8.446 0.189 RESID 26 (G): N 111.544 111.544 113.714 -2.170 RESID 26 (G): C 172.122 172.122 175.027 -2.905 RESID 26 (G): CA 44.078 44.078 44.576 -0.498 RESID 26 (G): H 3.381 3.381 6.954 -3.573 RESID 27 (S): N 112.279 112.279 113.926 -1.647 RESID 27 (S): HA 4.876 4.876 4.244 0.632 RESID 27 (S): C 174.113 174.113 175.085 -0.972 RESID 27 (S): CA 56.954 56.954 59.942 -2.988 RESID 27 (S): CB 64.554 64.554 63.953 0.601 RESID 27 (S): H 8.212 8.212 8.555 -0.343 RESID 28 (R): N 120.872 120.872 122.803 -1.931 RESID 28 (R): HA 4.763 4.763 4.570 0.193 RESID 28 (R): C 176.119 176.119 176.369 -0.250 RESID 28 (R): CA 55.117 55.117 55.607 -0.490 RESID 28 (R): CB 31.830 31.830 30.512 1.318 RESID 28 (R): H 7.849 7.849 8.367 -0.518 RESID 29 (S): N 118.985 118.985 119.981 -0.996 RESID 29 (S): HA 4.192 4.192 4.346 -0.154 RESID 29 (S): C 174.622 174.622 174.440 0.182 RESID 29 (S): CA 60.072 60.072 59.816 0.257 RESID 29 (S): CB 62.876 62.876 63.357 -0.481 RESID 29 (S): H 8.892 8.892 9.030 -0.138 RESID 30 (D): N 117.632 117.632 119.371 -1.739 RESID 30 (D): HA 4.618 4.618 4.646 -0.028 RESID 30 (D): C 175.101 175.101 176.004 -0.903 RESID 30 (D): CA 53.052 53.052 55.055 -2.003 RESID 30 (D): CB 40.523 40.523 40.813 -0.291 RESID 30 (D): H 8.441 8.441 8.091 0.350 RESID 31 (Q): N 118.273 118.273 118.242 0.031 RESID 31 (Q): HA 4.485 4.485 4.515 -0.030 RESID 31 (Q): C 173.453 173.453 174.372 -0.919 RESID 31 (Q): CA 54.868 54.868 54.764 0.104 RESID 31 (Q): CB 33.249 33.249 30.234 3.015 RESID 31 (Q): H 7.029 7.029 7.530 -0.501 RESID 32 (N): N 120.865 120.865 122.310 -1.445 RESID 32 (N): HA 5.120 5.120 4.853 0.267 RESID 32 (N): C 175.198 175.198 174.927 0.271 RESID 32 (N): CA 51.869 51.869 52.971 -1.102 RESID 32 (N): CB 39.630 39.630 39.924 -0.294 RESID 32 (N): H 8.713 8.713 8.650 0.063 RESID 33 (V): N 122.111 122.111 122.958 -0.847 RESID 33 (V): HA 3.705 3.705 3.995 -0.290 RESID 33 (V): C 174.950 174.950 176.159 -1.209 RESID 33 (V): CA 63.847 63.847 62.822 1.025 RESID 33 (V): CB 32.350 32.350 32.379 -0.029 RESID 33 (V): H 8.542 8.542 8.532 0.010 RESID 34 (V): N 113.282 113.282 119.502 -6.220 RESID 34 (V): HA 4.645 4.645 4.724 -0.079 RESID 34 (V): C 175.574 175.574 175.168 0.406 RESID 34 (V): CA 59.974 59.974 61.392 -1.418 RESID 34 (V): CB 33.029 33.029 33.768 -0.739 RESID 34 (V): H 8.744 8.744 8.842 -0.098 RESID 35 (A): N 122.102 122.102 122.318 -0.216 RESID 35 (A): HA 4.803 4.803 5.194 -0.391 RESID 35 (A): C 175.947 175.947 174.940 1.007 RESID 35 (A): CA 53.250 53.250 51.010 2.240 RESID 35 (A): CB 21.628 21.628 22.515 -0.887 RESID 35 (A): H 7.677 7.677 7.876 -0.199 RESID 36 (I): N 118.005 118.005 121.910 -3.905 RESID 36 (I): HA 4.028 4.028 4.459 -0.431 RESID 36 (I): C 173.116 173.116 173.998 -0.882 RESID 36 (I): CA 62.182 62.182 61.085 1.097 RESID 36 (I): CB 42.485 42.485 41.428 1.057 RESID 36 (I): H 8.126 8.126 8.861 -0.735 RESID 37 (N): N 125.632 125.632 126.730 -1.098 RESID 37 (N): HA 5.681 5.681 5.877 -0.196 RESID 37 (N): C 174.854 174.854 173.892 0.962 RESID 37 (N): CA 52.530 52.530 52.172 0.358 RESID 37 (N): CB 38.853 38.853 41.365 -2.512 RESID 37 (N): H 8.577 8.577 9.015 -0.438 RESID 38 (V): N 114.223 114.223 119.105 -4.882 RESID 38 (V): HA 5.203 5.203 5.074 0.129 RESID 38 (V): C 174.854 174.854 173.572 1.282 RESID 38 (V): CA 57.980 57.980 59.998 -2.018 RESID 38 (V): CB 36.044 36.044 35.966 0.078 RESID 38 (V): H 8.874 8.874 8.905 -0.031 RESID 39 (E): N 118.277 118.277 121.578 -3.301 RESID 39 (E): HA 5.082 5.082 5.323 -0.241 RESID 39 (E): C 174.548 174.548 175.184 -0.636 RESID 39 (E): CA 54.993 54.993 54.297 0.695 RESID 39 (E): CB 33.578 33.578 34.339 -0.761 RESID 39 (E): H 8.761 8.761 9.098 -0.337 RESID 40 (S): N 114.960 114.960 119.233 -4.273 RESID 40 (S): HA 5.265 5.265 5.078 0.187 RESID 40 (S): C 175.783 175.783 175.476 0.307 RESID 40 (S): CA 55.880 55.880 57.720 -1.840 RESID 40 (S): CB 65.911 65.911 64.057 1.854 RESID 40 (S): H 8.500 8.500 8.579 -0.079 RESID 41 (G): N 117.567 117.567 108.842 8.725 RESID 41 (G): C 174.119 174.119 174.123 -0.004 RESID 41 (G): CA 44.688 44.688 45.214 -0.526 RESID 41 (G): H 9.533 9.533 8.824 0.709 RESID 42 (D): N 122.141 122.141 120.544 1.597 RESID 42 (D): HA 4.800 4.800 4.805 -0.005 RESID 42 (D): C 176.121 176.121 175.257 0.864 RESID 42 (D): CA 52.146 52.146 53.165 -1.019 RESID 42 (D): CB 39.354 39.354 42.397 -3.043 RESID 42 (D): H 8.644 8.644 7.680 0.964 RESID 43 (D): N 116.025 116.025 121.358 -5.333 RESID 43 (D): HA 4.229 4.229 4.580 -0.351 RESID 43 (D): C 176.018 176.018 176.560 -0.542 RESID 43 (D): CA 55.249 55.249 54.498 0.751 RESID 43 (D): CB 38.559 38.559 38.741 -0.182 RESID 43 (D): H 9.111 9.111 8.616 0.495 RESID 44 (G): N 104.263 104.263 107.761 -3.498 RESID 44 (G): C 173.922 173.922 175.365 -1.443 RESID 44 (G): CA 45.301 45.301 45.624 -0.323 RESID 44 (G): H 9.063 9.063 7.877 1.186 RESID 45 (Q): N 121.691 121.691 119.241 2.450 RESID 45 (Q): HA 4.086 4.086 4.177 -0.091 RESID 45 (Q): C 176.284 176.284 175.336 0.948 RESID 45 (Q): CA 58.118 58.118 58.070 0.048 RESID 45 (Q): CB 27.674 27.674 29.054 -1.380 RESID 45 (Q): H 7.356 7.356 8.326 -0.970 RESID 46 (T): N 111.843 111.843 112.656 -0.813 RESID 46 (T): HA 5.355 5.355 5.305 0.050 RESID 46 (T): C 174.451 174.451 172.597 1.854 RESID 46 (T): CA 59.644 59.644 59.867 -0.223 RESID 46 (T): CB 72.714 72.714 69.929 2.785 RESID 46 (T): H 10.123 10.123 7.563 2.560 RESID 47 (L): N 119.302 119.302 128.370 -9.068 RESID 47 (L): HA 4.807 4.807 4.756 0.051 RESID 47 (L): C 175.487 175.487 174.853 0.634 RESID 47 (L): CA 53.070 53.070 53.523 -0.453 RESID 47 (L): CB 48.003 48.003 43.469 4.534 RESID 47 (L): H 8.364 8.364 9.004 -0.640 RESID 48 (N): N 116.844 116.844 120.612 -3.768 RESID 48 (N): HA 5.729 5.729 5.751 -0.022 RESID 48 (N): C 174.460 174.460 174.823 -0.363 RESID 48 (N): CA 52.739 52.739 51.635 1.104 RESID 48 (N): CB 43.413 43.413 42.951 0.462 RESID 48 (N): H 8.748 8.748 8.491 0.257 RESID 49 (G): N 109.417 109.417 108.424 0.993 RESID 49 (G): C 172.126 172.126 172.323 -0.197 RESID 49 (G): CA 46.491 46.491 46.170 0.321 RESID 49 (G): H 8.744 8.744 8.856 -0.112 RESID 50 (T): N 119.162 119.162 117.363 1.799 RESID 50 (T): HA 5.556 5.556 5.499 0.057 RESID 50 (T): C 171.790 171.790 173.234 -1.444 RESID 50 (T): CA 59.371 59.371 61.929 -2.558 RESID 50 (T): CB 72.799 72.799 71.600 1.199 RESID 50 (T): H 8.799 8.799 8.869 -0.070 RESID 51 (M): N 115.232 115.232 125.528 -10.296 RESID 51 (M): HA 4.886 4.886 4.954 -0.068 RESID 51 (M): C 172.708 172.708 174.607 -1.899 RESID 51 (M): CA 54.722 54.722 54.611 0.111 RESID 51 (M): CB 34.557 34.557 36.803 -2.246 RESID 51 (M): H 9.062 9.062 9.198 -0.136 RESID 52 (T): N 113.697 113.697 117.643 -3.946 RESID 52 (T): HA 4.682 4.682 4.814 -0.132 RESID 52 (T): C 173.952 173.952 173.603 0.349 RESID 52 (T): CA 61.395 61.395 61.201 0.194 RESID 52 (T): CB 71.734 71.734 70.865 0.869 RESID 52 (T): H 8.685 8.685 8.592 0.093 RESID 53 (Y): N 129.086 129.086 125.188 3.898 RESID 53 (Y): HA 4.800 4.800 4.826 -0.026 RESID 53 (Y): C 175.214 175.214 176.445 -1.231 RESID 53 (Y): CA 58.881 58.881 57.565 1.316 RESID 53 (Y): CB 40.512 40.512 40.060 0.452 RESID 53 (Y): H 10.112 10.112 8.552 1.560 RESID 54 (A): N 119.947 119.947 123.735 -3.788 RESID 54 (A): HA 4.002 4.002 4.225 -0.223 RESID 54 (A): C 178.285 178.285 177.800 0.485 RESID 54 (A): CA 53.971 53.971 53.363 0.608 RESID 54 (A): CB 18.717 18.717 17.721 0.996 RESID 54 (A): H 8.704 8.704 8.365 0.339 RESID 55 (G): N 110.940 110.940 112.155 -1.215 RESID 55 (G): C 173.903 173.903 174.535 -0.632 RESID 55 (G): CA 45.016 45.016 45.164 -0.148 RESID 55 (G): H 8.745 8.745 8.375 0.370 RESID 56 (E): N 120.073 120.073 121.204 -1.131 RESID 56 (E): HA 4.709 4.709 4.737 -0.028 RESID 56 (E): C 175.906 175.906 176.605 -0.699 RESID 56 (E): CA 54.423 54.423 55.193 -0.770 RESID 56 (E): CB 32.824 32.824 31.627 1.197 RESID 56 (E): H 8.039 8.039 7.865 0.174 RESID 57 (G): N 105.298 105.298 107.759 -2.461 RESID 57 (G): CA 43.802 43.802 43.533 0.269 RESID 57 (G): H 7.937 7.937 8.312 -0.375 RESID 58 (P): HA 4.934 4.934 4.891 0.043 RESID 58 (P): C 177.785 177.785 176.422 1.363 RESID 58 (P): CA 63.132 63.132 62.931 0.201 RESID 58 (P): CB 31.840 31.840 32.475 -0.635 RESID 59 (I): N 117.386 117.386 116.852 0.534 RESID 59 (I): HA 4.988 4.988 4.667 0.321 RESID 59 (I): C 175.688 175.688 174.938 0.750 RESID 59 (I): CA 59.543 59.543 59.182 0.360 RESID 59 (I): CB 42.288 42.288 41.274 1.014 RESID 59 (I): H 9.600 9.600 8.850 0.750 RESID 60 (G): N 107.164 107.164 107.694 -0.530 RESID 60 (G): C 173.787 173.787 172.421 1.366 RESID 60 (G): CA 46.235 46.235 44.306 1.929 RESID 60 (G): H 8.957 8.957 8.802 0.155 RESID 61 (F): N 124.597 124.597 125.930 -1.333 RESID 61 (F): HA 5.223 5.223 5.606 -0.383 RESID 61 (F): C 173.126 173.126 173.225 -0.099 RESID 61 (F): CA 56.861 56.861 55.873 0.988 RESID 61 (F): CB 43.217 43.217 43.413 -0.196 RESID 61 (F): H 8.788 8.788 9.153 -0.365 RESID 62 (R): N 129.706 129.706 127.510 2.196 RESID 62 (R): HA 5.132 5.132 4.865 0.267 RESID 62 (R): C 172.456 172.456 173.090 -0.634 RESID 62 (R): CA 54.954 54.954 53.667 1.287 RESID 62 (R): CB 32.870 32.870 33.971 -1.101 RESID 62 (R): H 8.405 8.405 8.771 -0.366 RESID 63 (A): N 122.744 122.744 129.696 -6.952 RESID 63 (A): HA 5.345 5.345 5.351 -0.006 RESID 63 (A): C 176.120 176.120 175.625 0.495 RESID 63 (A): CA 49.919 49.919 49.873 0.046 RESID 63 (A): CB 24.773 24.773 22.601 2.172 RESID 63 (A): H 8.628 8.628 8.758 -0.131 RESID 64 (T): N 116.855 116.855 120.185 -3.330 RESID 64 (T): HA 4.848 4.848 5.003 -0.155 RESID 64 (T): C 172.957 172.957 173.514 -0.557 RESID 64 (T): CA 61.211 61.211 61.429 -0.218 RESID 64 (T): CB 71.064 71.064 71.051 0.013 RESID 64 (T): H 8.315 8.315 8.687 -0.372 RESID 65 (L): N 129.360 129.360 129.758 -0.398 RESID 65 (L): HA 3.362 3.362 3.930 -0.568 RESID 65 (L): C 176.459 176.459 176.101 0.358 RESID 65 (L): CA 55.687 55.687 54.589 1.098 RESID 65 (L): CB 41.711 41.711 42.557 -0.846 RESID 65 (L): H 8.877 8.877 9.141 -0.264 RESID 66 (L): N 128.683 128.683 127.491 1.192 RESID 66 (L): HA 4.376 4.376 4.358 0.018 RESID 66 (L): C 177.621 177.621 177.367 0.254 RESID 66 (L): CA 54.700 54.700 54.840 -0.140 RESID 66 (L): CB 42.302 42.302 41.832 0.470 RESID 66 (L): H 9.320 9.320 9.038 0.282 RESID 67 (G): N 105.361 105.361 107.016 -1.655 RESID 67 (G): C 173.618 173.618 173.973 -0.355 RESID 67 (G): CA 43.367 43.367 45.166 -1.800 RESID 67 (G): H 6.639 6.639 8.166 -1.527 RESID 68 (N): N 121.848 121.848 117.691 4.157 RESID 68 (N): HA 4.331 4.331 4.799 -0.468 RESID 68 (N): C 174.316 174.316 175.292 -0.976 RESID 68 (N): CA 54.552 54.552 51.103 3.449 RESID 68 (N): CB 37.165 37.165 39.578 -2.413 RESID 68 (N): H 9.236 9.236 7.903 1.333 RESID 69 (N): N 109.509 109.509 114.485 -4.976 RESID 69 (N): HA 4.080 4.080 4.214 -0.134 RESID 69 (N): C 171.456 171.456 173.652 -2.196 RESID 69 (N): CA 55.750 55.750 55.283 0.467 RESID 69 (N): CB 37.306 37.306 37.523 -0.217 RESID 69 (N): H 8.651 8.651 8.629 0.022 RESID 70 (S): N 113.479 113.479 115.405 -1.926 RESID 70 (S): HA 5.437 5.437 5.118 0.319 RESID 70 (S): C 173.750 173.750 173.326 0.424 RESID 70 (S): CA 57.139 57.139 58.807 -1.668 RESID 70 (S): CB 63.818 63.818 64.276 -0.458 RESID 70 (S): H 7.693 7.693 7.308 0.385 RESID 71 (Y): N 123.132 123.132 123.834 -0.702 RESID 71 (Y): HA 5.143 5.143 5.210 -0.067 RESID 71 (Y): CA 56.648 56.648 56.453 0.195 RESID 71 (Y): CB 42.445 42.445 42.101 0.344 RESID 71 (Y): H 9.326 9.326 9.541 -0.215 RESID 72 (E): N 122.396 122.396 123.460 -1.064 RESID 72 (E): HA 4.806 4.806 4.804 0.002 RESID 72 (E): C 175.698 175.698 175.435 0.263 RESID 72 (E): CA 55.167 55.167 55.518 -0.351 RESID 72 (E): CB 30.184 30.184 31.523 -1.339 RESID 72 (E): H 8.624 8.624 9.163 -0.539 RESID 73 (V): N 128.513 128.513 128.262 0.251 RESID 73 (V): HA 4.199 4.199 4.729 -0.530 RESID 73 (V): C 175.369 175.369 174.901 0.468 RESID 73 (V): CA 61.480 61.480 61.279 0.201 RESID 73 (V): CB 33.333 33.333 32.572 0.761 RESID 73 (V): H 8.564 8.564 9.233 -0.669 RESID 74 (E): N 124.842 124.842 127.678 -2.836 RESID 74 (E): HA 5.087 5.087 5.111 -0.024 RESID 74 (E): C 174.415 174.415 175.229 -0.814 RESID 74 (E): CA 54.337 54.337 55.079 -0.742 RESID 74 (E): CB 35.157 35.157 33.027 2.130 RESID 74 (E): H 9.011 9.011 9.150 -0.139 RESID 75 (N): N 116.136 116.136 122.889 -6.753 RESID 75 (N): HA 6.139 6.139 5.715 0.424 RESID 75 (N): C 172.703 172.703 173.727 -1.024 RESID 75 (N): CA 51.825 51.825 51.862 -0.037 RESID 75 (N): CB 45.896 45.896 42.480 3.416 RESID 75 (N): H 9.424 9.424 9.290 0.134 RESID 76 (Q): N 120.762 120.762 120.418 0.344 RESID 76 (Q): HA 4.040 4.040 4.380 -0.340 RESID 76 (Q): C 173.113 173.113 174.256 -1.143 RESID 76 (Q): CA 54.223 54.223 54.316 -0.093 RESID 76 (Q): CB 30.348 30.348 31.060 -0.712 RESID 76 (Q): H 7.106 7.106 8.927 -1.821 RESID 77 (W): N 125.598 125.598 124.579 1.019 RESID 77 (W): HA 5.152 5.152 5.128 0.024 RESID 77 (W): C 175.502 175.502 176.272 -0.770 RESID 77 (W): CA 55.764 55.764 56.553 -0.789 RESID 77 (W): CB 29.999 29.999 29.842 0.157 RESID 77 (W): H 8.181 8.181 8.082 0.099 RESID 78 (G): N 107.901 107.901 109.037 -1.136 RESID 78 (G): C 174.611 174.611 174.781 -0.170 RESID 78 (G): CA 44.902 44.902 44.482 0.420 RESID 78 (G): H 8.778 8.778 8.387 0.391 RESID 79 (G): N 109.844 109.844 109.106 0.738 RESID 79 (G): C 173.782 173.782 173.565 0.217 RESID 79 (G): CA 43.793 43.793 44.424 -0.631 RESID 79 (G): H 8.198 8.198 7.424 0.774 RESID 80 (D): N 115.837 115.837 120.604 -4.767 RESID 80 (D): HA 4.241 4.241 4.410 -0.169 RESID 80 (D): C 177.285 177.285 176.487 0.798 RESID 80 (D): CA 56.183 56.183 55.879 0.304 RESID 80 (D): CB 40.523 40.523 41.123 -0.600 RESID 80 (D): H 8.132 8.132 8.523 -0.391 RESID 81 (S): N 112.690 112.690 114.480 -1.790 RESID 81 (S): HA 4.513 4.513 4.453 0.060 RESID 81 (S): C 173.684 173.684 172.659 1.025 RESID 81 (S): CA 57.232 57.232 58.115 -0.884 RESID 81 (S): CB 63.170 63.170 64.300 -1.130 RESID 81 (S): H 8.179 8.179 7.948 0.231 RESID 82 (A): N 126.310 126.310 120.964 5.346 RESID 82 (A): HA 4.403 4.403 4.162 0.241 RESID 82 (A): CA 50.466 50.466 51.508 -1.042 RESID 82 (A): CB 18.198 18.198 17.552 0.645 RESID 82 (A): H 7.274 7.274 7.933 -0.659 RESID 83 (P): HA 4.373 4.373 4.444 -0.071 RESID 83 (P): C 175.378 175.378 175.648 -0.270 RESID 83 (P): CA 62.327 62.327 62.031 0.296 RESID 83 (P): CB 32.164 32.164 32.458 -0.294 RESID 84 (W): N 120.106 120.106 117.959 2.147 RESID 84 (W): HA 4.271 4.271 4.369 -0.098 RESID 84 (W): C 176.358 176.358 176.128 0.230 RESID 84 (W): CA 56.946 56.946 56.999 -0.053 RESID 84 (W): CB 29.716 29.716 30.776 -1.060 RESID 84 (W): H 8.329 8.329 8.085 0.244 RESID 85 (H): N 118.543 118.543 120.344 -1.801 RESID 85 (H): HA 4.918 4.918 4.915 0.003 RESID 85 (H): C 174.950 174.950 174.861 0.089 RESID 85 (H): CA 53.469 53.469 55.146 -1.677 RESID 85 (H): CB 31.673 31.673 33.347 -1.675 RESID 85 (H): H 9.204 9.204 9.116 0.088 RESID 86 (S): N 117.803 117.803 118.228 -0.425 RESID 86 (S): HA 4.412 4.412 4.293 0.119 RESID 86 (S): C 175.691 175.691 175.021 0.670 RESID 86 (S): CA 60.257 60.257 60.495 -0.238 RESID 86 (S): CB 63.015 63.015 63.919 -0.904 RESID 86 (S): H 9.168 9.168 9.102 0.066 RESID 87 (G): N 115.773 115.773 111.889 3.884 RESID 87 (G): C 174.288 174.288 173.757 0.531 RESID 87 (G): CA 44.701 44.701 44.980 -0.279 RESID 87 (G): H 9.284 9.284 9.269 0.015 RESID 88 (G): N 109.162 109.162 108.609 0.553 RESID 88 (G): C 171.120 171.120 171.679 -0.559 RESID 88 (G): CA 44.594 44.594 45.297 -0.703 RESID 88 (G): H 8.054 8.054 8.057 -0.003 RESID 89 (N): N 117.048 117.048 119.678 -2.630 RESID 89 (N): HA 6.038 6.038 5.806 0.232 RESID 89 (N): C 175.287 175.287 175.019 0.268 RESID 89 (N): CA 51.865 51.865 53.252 -1.387 RESID 89 (N): CB 39.605 39.605 40.851 -1.246 RESID 89 (N): H 8.516 8.516 8.746 -0.230 RESID 90 (W): N 125.844 125.844 124.617 1.227 RESID 90 (W): HA 5.253 5.253 5.066 0.187 RESID 90 (W): C 175.278 175.278 174.949 0.329 RESID 90 (W): CA 54.268 54.268 54.588 -0.320 RESID 90 (W): CB 31.958 31.958 31.914 0.044 RESID 90 (W): H 9.282 9.282 9.386 -0.104 RESID 91 (I): N 123.134 123.134 120.817 2.317 RESID 91 (I): HA 5.446 5.446 5.031 0.415 RESID 91 (I): C 175.489 175.489 175.324 0.165 RESID 91 (I): CA 60.826 60.826 59.768 1.058 RESID 91 (I): CB 39.676 39.676 38.064 1.612 RESID 91 (I): H 9.318 9.318 8.572 0.746 RESID 92 (L): N 123.452 123.452 128.963 -5.511 RESID 92 (L): HA 3.942 3.942 3.654 0.288 RESID 92 (L): C 173.620 173.620 174.148 -0.528 RESID 92 (L): CA 52.256 52.256 53.559 -1.304 RESID 92 (L): CB 43.508 43.508 41.546 1.962 RESID 92 (L): H 8.463 8.463 8.986 -0.523 RESID 93 (G): N 103.987 103.987 107.690 -3.703 RESID 93 (G): C 172.284 172.284 174.065 -1.781 RESID 93 (G): CA 43.500 43.500 45.442 -1.942 RESID 93 (G): H 2.937 2.937 6.901 -3.964 RESID 94 (S): N 110.274 110.274 118.546 -8.272 RESID 94 (S): HA 4.711 4.711 4.734 -0.023 RESID 94 (S): C 174.784 174.784 175.110 -0.326 RESID 94 (S): CA 56.555 56.555 59.371 -2.816 RESID 94 (S): CB 65.051 65.051 65.050 0.001 RESID 94 (S): H 7.919 7.919 9.505 -1.586 RESID 95 (R): N 123.020 123.020 121.280 1.740 RESID 95 (R): HA 4.672 4.672 4.505 0.167 RESID 95 (R): C 176.120 176.120 176.895 -0.775 RESID 95 (R): CA 55.374 55.374 54.863 0.511 RESID 95 (R): CB 31.848 31.848 32.661 -0.813 RESID 95 (R): H 9.148 9.148 7.757 1.391 RESID 96 (E): N 120.357 120.357 121.283 -0.926 RESID 96 (E): HA 4.282 4.282 4.007 0.275 RESID 96 (E): C 176.278 176.278 176.464 -0.186 RESID 96 (E): CA 56.530 56.530 59.188 -2.658 RESID 96 (E): CB 30.153 30.153 29.761 0.392 RESID 96 (E): H 8.610 8.610 8.826 -0.216 RESID 97 (N): N 117.678 117.678 116.729 0.949 RESID 97 (N): HA 4.612 4.612 4.953 -0.341 RESID 97 (N): C 173.949 173.949 174.689 -0.740 RESID 97 (N): CA 53.015 53.015 52.932 0.083 RESID 97 (N): CB 38.166 38.166 38.189 -0.023 RESID 97 (N): H 8.533 8.533 8.377 0.156 RESID 98 (Q): N 118.592 118.592 120.093 -1.501 RESID 98 (Q): HA 4.360 4.360 4.308 0.052 RESID 98 (Q): C 173.116 173.116 175.065 -1.949 RESID 98 (Q): CA 55.628 55.628 56.628 -1.000 RESID 98 (Q): CB 30.869 30.869 30.439 0.430 RESID 98 (Q): H 7.663 7.663 7.851 -0.188 RESID 99 (N): N 122.855 122.855 115.758 7.097 RESID 99 (N): HA 5.135 5.135 4.508 0.627 RESID 99 (N): C 175.287 175.287 174.246 1.041 RESID 99 (N): CA 52.990 52.990 54.267 -1.277 RESID 99 (N): CB 40.491 40.491 38.131 2.360 RESID 99 (N): H 8.759 8.759 8.303 0.456 RESID 100 (V): N 121.385 121.385 121.157 0.228 RESID 100 (V): HA 3.748 3.748 3.926 -0.178 RESID 100 (V): C 174.956 174.956 176.352 -1.396 RESID 100 (V): CA 63.843 63.843 63.486 0.357 RESID 100 (V): CB 32.443 32.443 31.281 1.162 RESID 100 (V): H 8.717 8.717 8.117 0.600 RESID 101 (V): N 112.736 112.736 122.172 -9.436 RESID 101 (V): HA 4.645 4.645 4.427 0.218 RESID 101 (V): C 175.577 175.577 174.561 1.016 RESID 101 (V): CA 59.963 59.963 61.950 -1.987 RESID 101 (V): CB 33.041 33.041 33.589 -0.548 RESID 101 (V): H 8.802 8.802 8.747 0.055 RESID 102 (A): N 122.104 122.104 120.570 1.534 RESID 102 (A): HA 4.807 4.807 5.060 -0.253 RESID 102 (A): C 176.046 176.046 174.916 1.130 RESID 102 (A): CA 53.254 53.254 50.980 2.274 RESID 102 (A): CB 21.625 21.625 21.981 -0.356 RESID 102 (A): H 7.677 7.677 7.753 -0.076 RESID 103 (I): N 118.218 118.218 121.996 -3.778 RESID 103 (I): HA 4.027 4.027 4.333 -0.306 RESID 103 (I): C 173.118 173.118 173.887 -0.769 RESID 103 (I): CA 62.227 62.227 60.515 1.712 RESID 103 (I): CB 42.471 42.471 41.620 0.851 RESID 103 (I): H 8.102 8.102 8.505 -0.403 RESID 104 (N): N 125.938 125.938 126.812 -0.874 RESID 104 (N): HA 5.686 5.686 5.414 0.272 RESID 104 (N): C 174.870 174.870 173.596 1.274 RESID 104 (N): CA 52.553 52.553 51.981 0.572 RESID 104 (N): CB 38.852 38.852 40.221 -1.369 RESID 104 (N): H 8.668 8.668 9.020 -0.352 RESID 105 (V): N 114.631 114.631 119.918 -5.287 RESID 105 (V): HA 5.205 5.205 5.062 0.143 RESID 105 (V): C 174.788 174.788 173.442 1.346 RESID 105 (V): CA 57.979 57.979 60.151 -2.172 RESID 105 (V): CB 36.040 36.040 35.671 0.369 RESID 105 (V): H 8.933 8.933 8.906 0.027 RESID 106 (E): N 118.347 118.347 125.329 -6.982 RESID 106 (E): HA 5.080 5.080 5.249 -0.169 RESID 106 (E): C 174.777 174.777 174.787 -0.010 RESID 106 (E): CA 54.967 54.967 54.885 0.082 RESID 106 (E): CB 33.643 33.643 33.656 -0.013 RESID 106 (E): H 8.814 8.814 8.941 -0.127 RESID 107 (S): N 115.335 115.335 121.672 -6.337 RESID 107 (S): HA 5.266 5.266 4.839 0.427 RESID 107 (S): C 175.787 175.787 173.099 2.688 RESID 107 (S): CA 55.888 55.888 57.389 -1.501 RESID 107 (S): CB 65.921 65.921 66.054 -0.133 RESID 107 (S): H 8.576 8.576 8.821 -0.245 RESID 108 (G): N 117.567 117.567 108.146 9.421 RESID 108 (G): C 173.959 173.959 174.317 -0.358 RESID 108 (G): CA 44.677 44.677 45.370 -0.693 RESID 108 (G): H 9.532 9.532 8.753 0.779 RESID 109 (D): N 122.108 122.108 120.266 1.842 RESID 109 (D): HA 4.801 4.801 4.652 0.149 RESID 109 (D): C 176.203 176.203 175.901 0.302 RESID 109 (D): CA 52.134 52.134 53.035 -0.901 RESID 109 (D): CB 39.342 39.342 40.957 -1.615 RESID 109 (D): H 8.605 8.605 8.064 0.541 RESID 110 (D): N 116.197 116.197 118.661 -2.464 RESID 110 (D): HA 4.222 4.222 4.381 -0.159 RESID 110 (D): C 175.951 175.951 175.608 0.343 RESID 110 (D): CA 55.198 55.198 55.467 -0.269 RESID 110 (D): CB 38.630 38.630 40.195 -1.565 RESID 110 (D): H 9.087 9.087 8.472 0.615 RESID 111 (G): N 103.841 103.841 103.680 0.161 RESID 111 (G): C 173.924 173.924 174.962 -1.038 RESID 111 (G): CA 45.163 45.163 45.478 -0.315 RESID 111 (G): H 8.930 8.930 8.427 0.503 RESID 112 (Q): N 121.626 121.626 117.942 3.684 RESID 112 (Q): HA 4.070 4.070 4.142 -0.072 RESID 112 (Q): C 176.431 176.431 175.459 0.972 RESID 112 (Q): CA 58.273 58.273 58.129 0.144 RESID 112 (Q): CB 27.693 27.693 29.421 -1.728 RESID 112 (Q): H 7.351 7.351 8.173 -0.822 RESID 113 (T): N 112.322 112.322 111.293 1.029 RESID 113 (T): HA 5.331 5.331 5.312 0.019 RESID 113 (T): C 174.452 174.452 173.931 0.521 RESID 113 (T): CA 59.739 59.739 60.300 -0.561 RESID 113 (T): CB 71.773 71.773 70.050 1.723 RESID 113 (T): H 10.053 10.053 8.452 1.601 RESID 114 (L): N 122.083 122.083 128.236 -6.153 RESID 114 (L): HA 4.581 4.581 4.527 0.054 RESID 114 (L): C 175.113 175.113 175.511 -0.398 RESID 114 (L): CA 52.905 52.905 54.444 -1.539 RESID 114 (L): CB 47.033 47.033 41.874 5.159 RESID 114 (L): H 8.978 8.978 8.943 0.035 RESID 115 (N): N 118.846 118.846 122.284 -3.438 RESID 115 (N): HA 5.770 5.770 5.796 -0.026 RESID 115 (N): C 174.788 174.788 175.267 -0.479 RESID 115 (N): CA 52.342 52.342 52.222 0.120 RESID 115 (N): CB 43.414 43.414 42.213 1.201 RESID 115 (N): H 8.837 8.837 7.884 0.953 RESID 116 (G): N 109.661 109.661 109.122 0.539 RESID 116 (G): C 172.452 172.452 172.488 -0.036 RESID 116 (G): CA 46.471 46.471 46.197 0.274 RESID 116 (G): H 8.625 8.625 8.963 -0.338 RESID 117 (T): N 120.009 120.009 113.377 6.632 RESID 117 (T): HA 5.556 5.556 5.612 -0.056 RESID 117 (T): C 171.619 171.619 173.238 -1.619 RESID 117 (T): CA 59.373 59.373 60.227 -0.854 RESID 117 (T): CB 72.777 72.777 72.622 0.155 RESID 117 (T): H 8.911 8.911 9.075 -0.164 RESID 118 (M): N 115.550 115.550 117.146 -1.596 RESID 118 (M): HA 4.889 4.889 5.307 -0.418 RESID 118 (M): C 172.707 172.707 173.860 -1.153 RESID 118 (M): CA 54.714 54.714 54.761 -0.047 RESID 118 (M): CB 33.663 33.663 37.378 -3.715 RESID 118 (M): H 9.159 9.159 9.465 -0.306 RESID 119 (T): N 113.716 113.716 115.040 -1.324 RESID 119 (T): HA 4.682 4.682 4.843 -0.161 RESID 119 (T): C 173.952 173.952 173.198 0.754 RESID 119 (T): CA 61.395 61.395 61.805 -0.410 RESID 119 (T): CB 71.746 71.746 71.948 -0.202 RESID 119 (T): H 8.685 8.685 8.780 -0.095 RESID 120 (Y): N 129.153 129.153 125.899 3.254 RESID 120 (Y): HA 4.800 4.800 4.950 -0.150 RESID 120 (Y): C 175.214 175.214 175.755 -0.541 RESID 120 (Y): CA 58.877 58.877 57.667 1.210 RESID 120 (Y): CB 40.502 40.502 40.871 -0.369 RESID 120 (Y): H 10.107 10.107 8.931 1.176 RESID 121 (A): N 119.947 119.947 124.183 -4.236 RESID 121 (A): HA 4.004 4.004 4.311 -0.307 RESID 121 (A): C 178.456 178.456 177.887 0.569 RESID 121 (A): CA 53.956 53.956 53.707 0.249 RESID 121 (A): CB 18.710 18.710 18.903 -0.193 RESID 121 (A): H 8.704 8.704 8.325 0.379 RESID 122 (G): N 111.186 111.186 110.498 0.688 RESID 122 (G): C 173.949 173.949 173.976 -0.027 RESID 122 (G): CA 45.002 45.002 45.485 -0.483 RESID 122 (G): H 8.792 8.792 8.662 0.130 RESID 123 (E): N 120.099 120.099 119.372 0.727 RESID 123 (E): HA 4.705 4.705 4.566 0.140 RESID 123 (E): C 175.912 175.912 175.839 0.073 RESID 123 (E): CA 54.414 54.414 54.746 -0.332 RESID 123 (E): CB 32.784 32.784 32.546 0.238 RESID 123 (E): H 8.072 8.072 7.811 0.261 RESID 124 (G): N 105.303 105.303 110.042 -4.739 RESID 124 (G): CA 43.802 43.802 43.973 -0.171 RESID 124 (G): H 7.939 7.939 8.411 -0.472 RESID 125 (P): HA 4.935 4.935 4.848 0.087 RESID 125 (P): C 177.788 177.788 176.385 1.403 RESID 125 (P): CA 63.131 63.131 63.118 0.013 RESID 125 (P): CB 31.859 31.859 32.404 -0.545 RESID 126 (I): N 117.387 117.387 116.933 0.454 RESID 126 (I): HA 4.899 4.899 4.739 0.160 RESID 126 (I): C 175.625 175.625 175.034 0.591 RESID 126 (I): CA 59.453 59.453 59.185 0.268 RESID 126 (I): CB 42.548 42.548 41.727 0.821 RESID 126 (I): H 9.599 9.599 8.925 0.674 RESID 127 (G): N 106.753 106.753 108.923 -2.170 RESID 127 (G): C 173.627 173.627 172.960 0.667 RESID 127 (G): CA 46.283 46.283 44.609 1.674 RESID 127 (G): H 8.840 8.840 8.724 0.116 RESID 128 (F): N 124.826 124.826 125.922 -1.096 RESID 128 (F): HA 4.944 4.944 5.189 -0.245 RESID 128 (F): C 173.087 173.087 173.286 -0.199 RESID 128 (F): CA 57.009 57.009 56.941 0.068 RESID 128 (F): CB 43.160 43.160 43.535 -0.375 RESID 128 (F): H 8.924 8.924 9.234 -0.310 RESID 129 (K): N 131.518 131.518 128.325 3.193 RESID 129 (K): HA 4.883 4.883 4.798 0.085 RESID 129 (K): C 173.863 173.863 174.323 -0.460 RESID 129 (K): CA 55.735 55.735 54.447 1.288 RESID 129 (K): CB 34.721 34.721 35.072 -0.351 RESID 129 (K): H 8.201 8.201 8.286 -0.085 RESID 130 (G): N 114.030 114.030 113.919 0.111 RESID 130 (G): C 171.951 171.951 172.792 -0.841 RESID 130 (G): CA 43.787 43.787 43.756 0.031 RESID 130 (G): H 9.325 9.325 8.894 0.431 RESID 131 (T): N 120.583 120.583 122.322 -1.739 RESID 131 (T): HA 4.939 4.939 5.020 -0.081 RESID 131 (T): C 173.118 173.118 173.658 -0.540 RESID 131 (T): CA 61.266 61.266 61.238 0.028 RESID 131 (T): CB 70.392 70.392 71.580 -1.188 RESID 131 (T): H 8.916 8.916 8.924 -0.008 RESID 132 (L): N 130.774 130.774 128.999 1.775 RESID 132 (L): HA 3.500 3.500 3.490 0.010 RESID 132 (L): C 176.574 176.574 175.501 1.073 RESID 132 (L): CA 56.187 56.187 55.007 1.181 RESID 132 (L): CB 42.447 42.447 41.853 0.594 RESID 132 (L): H 8.527 8.527 8.688 -0.161 N HA C CA CB H RESID 4 (Y): -4.152 -0.143 0.819 -0.106 -0.681 -0.304 RESID 5 (N): 0.292 0.136 1.392 -0.221 -2.046 -0.149 RESID 6 (V): 3.213 0.104 0.597 0.502 0.186 0.431 RESID 7 (E): -2.366 0.129 -0.229 -0.928 1.667 0.193 RESID 8 (N): -5.880 0.109 -1.200 -0.897 2.823 0.049 RESID 9 (Q): -2.663 -0.179 -0.328 -0.339 -1.041 -1.514 RESID 10 (W): 4.212 -0.057 -0.635 -0.259 -1.773 0.733 RESID 11 (G): -3.218 ----- 0.553 0.208 ----- -0.215 RESID 12 (G): 2.013 ----- -0.026 -0.967 ----- 0.677 RESID 13 (S): -3.833 -0.044 -0.012 0.203 -0.551 -0.374 RESID 14 (S): -0.019 0.261 -0.603 -1.407 0.025 0.383 RESID 15 (A): 0.922 -0.167 ----- 1.098 -0.430 -0.181 RESID 16 (P): ----- 0.095 0.550 0.348 -0.672 ----- RESID 17 (W): 2.267 -0.105 -0.031 -0.105 -1.228 0.280 RESID 18 (N): -2.161 0.029 0.311 -1.057 1.728 0.256 RESID 19 (E): -2.306 -0.554 0.267 2.341 -0.237 0.035 RESID 20 (G): 0.976 ----- 1.648 0.227 ----- 0.545 RESID 21 (G): 2.641 ----- -0.042 -0.834 ----- 0.677 RESID 22 (Q): 0.023 0.948 1.883 0.244 -1.385 0.077 RESID 23 (W): 6.884 0.091 ----- -0.153 -1.655 0.205 RESID 24 (E): 2.487 0.231 -1.045 0.395 -1.941 0.641 RESID 25 (I): -2.848 0.106 1.387 -0.189 0.372 0.189 RESID 26 (G): -2.170 ----- -2.905 -0.498 ----- -3.573 RESID 27 (S): -1.647 0.632 -0.972 -2.988 0.601 -0.343 RESID 28 (R): -1.931 0.193 -0.250 -0.490 1.318 -0.518 RESID 29 (S): -0.996 -0.154 0.182 0.257 -0.481 -0.138 RESID 30 (D): -1.739 -0.028 -0.903 -2.003 -0.291 0.350 RESID 31 (Q): 0.031 -0.030 -0.919 0.104 3.015 -0.501 RESID 32 (N): -1.445 0.267 0.271 -1.102 -0.294 0.063 RESID 33 (V): -0.847 -0.290 -1.209 1.025 -0.029 0.010 RESID 34 (V): -6.220 -0.079 0.406 -1.418 -0.739 -0.098 RESID 35 (A): -0.216 -0.391 1.007 2.240 -0.887 -0.199 RESID 36 (I): -3.905 -0.431 -0.882 1.097 1.057 -0.735 RESID 37 (N): -1.098 -0.196 0.962 0.358 -2.512 -0.438 RESID 38 (V): -4.882 0.129 1.282 -2.018 0.078 -0.031 RESID 39 (E): -3.301 -0.241 -0.636 0.695 -0.761 -0.337 RESID 40 (S): -4.273 0.187 0.307 -1.840 1.854 -0.079 RESID 41 (G): 8.725 ----- -0.004 -0.526 ----- 0.709 RESID 42 (D): 1.597 -0.005 0.864 -1.019 -3.043 0.964 RESID 43 (D): -5.333 -0.351 -0.542 0.751 -0.182 0.495 RESID 44 (G): -3.498 ----- -1.443 -0.323 ----- 1.186 RESID 45 (Q): 2.450 -0.091 0.948 0.048 -1.380 -0.970 RESID 46 (T): -0.813 0.050 1.854 -0.223 2.785 2.560 RESID 47 (L): -9.068 0.051 0.634 -0.453 4.534 -0.640 RESID 48 (N): -3.768 -0.022 -0.363 1.104 0.462 0.257 RESID 49 (G): 0.993 ----- -0.197 0.321 ----- -0.112 RESID 50 (T): 1.799 0.057 -1.444 -2.558 1.199 -0.070 RESID 51 (M): -10.296 -0.068 -1.899 0.111 -2.246 -0.136 RESID 52 (T): -3.946 -0.132 0.349 0.194 0.869 0.093 RESID 53 (Y): 3.898 -0.026 -1.231 1.316 0.452 1.560 RESID 54 (A): -3.788 -0.223 0.485 0.608 0.996 0.339 RESID 55 (G): -1.215 ----- -0.632 -0.148 ----- 0.370 RESID 56 (E): -1.131 -0.028 -0.699 -0.770 1.197 0.174 RESID 57 (G): -2.461 ----- ----- 0.269 ----- -0.375 RESID 58 (P): ----- 0.043 1.363 0.201 -0.635 ----- RESID 59 (I): 0.534 0.321 0.750 0.360 1.014 0.750 RESID 60 (G): -0.530 ----- 1.366 1.929 ----- 0.155 RESID 61 (F): -1.333 -0.383 -0.099 0.988 -0.196 -0.365 RESID 62 (R): 2.196 0.267 -0.634 1.287 -1.101 -0.366 RESID 63 (A): -6.952 -0.006 0.495 0.046 2.172 -0.131 RESID 64 (T): -3.330 -0.155 -0.557 -0.218 0.013 -0.372 RESID 65 (L): -0.398 -0.568 0.358 1.098 -0.846 -0.264 RESID 66 (L): 1.192 0.018 0.254 -0.140 0.470 0.282 RESID 67 (G): -1.655 ----- -0.355 -1.800 ----- -1.527 RESID 68 (N): 4.157 -0.468 -0.976 3.449 -2.413 1.333 RESID 69 (N): -4.976 -0.134 -2.196 0.467 -0.217 0.022 RESID 70 (S): -1.926 0.319 0.424 -1.668 -0.458 0.385 RESID 71 (Y): -0.702 -0.067 ----- 0.195 0.344 -0.215 RESID 72 (E): -1.064 0.002 0.263 -0.351 -1.339 -0.539 RESID 73 (V): 0.251 -0.530 0.468 0.201 0.761 -0.669 RESID 74 (E): -2.836 -0.024 -0.814 -0.742 2.130 -0.139 RESID 75 (N): -6.753 0.424 -1.024 -0.037 3.416 0.134 RESID 76 (Q): 0.344 -0.340 -1.143 -0.093 -0.712 -1.821 RESID 77 (W): 1.019 0.024 -0.770 -0.789 0.157 0.099 RESID 78 (G): -1.136 ----- -0.170 0.420 ----- 0.391 RESID 79 (G): 0.738 ----- 0.217 -0.631 ----- 0.774 RESID 80 (D): -4.767 -0.169 0.798 0.304 -0.600 -0.391 RESID 81 (S): -1.790 0.060 1.025 -0.884 -1.130 0.231 RESID 82 (A): 5.346 0.241 ----- -1.042 0.645 -0.659 RESID 83 (P): ----- -0.071 -0.270 0.296 -0.294 ----- RESID 84 (W): 2.147 -0.098 0.230 -0.053 -1.060 0.244 RESID 85 (H): -1.801 0.003 0.089 -1.677 -1.675 0.088 RESID 86 (S): -0.425 0.119 0.670 -0.238 -0.904 0.066 RESID 87 (G): 3.884 ----- 0.531 -0.279 ----- 0.015 RESID 88 (G): 0.553 ----- -0.559 -0.703 ----- -0.003 RESID 89 (N): -2.630 0.232 0.268 -1.387 -1.246 -0.230 RESID 90 (W): 1.227 0.187 0.329 -0.320 0.044 -0.104 RESID 91 (I): 2.317 0.415 0.165 1.058 1.612 0.746 RESID 92 (L): -5.511 0.288 -0.528 -1.304 1.962 -0.523 RESID 93 (G): -3.703 ----- -1.781 -1.942 ----- -3.964 RESID 94 (S): -8.272 -0.023 -0.326 -2.816 0.001 -1.586 RESID 95 (R): 1.740 0.167 -0.775 0.511 -0.813 1.391 RESID 96 (E): -0.926 0.275 -0.186 -2.658 0.392 -0.216 RESID 97 (N): 0.949 -0.341 -0.740 0.083 -0.023 0.156 RESID 98 (Q): -1.501 0.052 -1.949 -1.000 0.430 -0.188 RESID 99 (N): 7.097 0.627 1.041 -1.277 2.360 0.456 RESID 100 (V): 0.228 -0.178 -1.396 0.357 1.162 0.600 RESID 101 (V): -9.436 0.218 1.016 -1.987 -0.548 0.055 RESID 102 (A): 1.534 -0.253 1.130 2.274 -0.356 -0.076 RESID 103 (I): -3.778 -0.306 -0.769 1.712 0.851 -0.403 RESID 104 (N): -0.874 0.272 1.274 0.572 -1.369 -0.352 RESID 105 (V): -5.287 0.143 1.346 -2.172 0.369 0.027 RESID 106 (E): -6.982 -0.169 -0.010 0.082 -0.013 -0.127 RESID 107 (S): -6.337 0.427 2.688 -1.501 -0.133 -0.245 RESID 108 (G): 9.421 ----- -0.358 -0.693 ----- 0.779 RESID 109 (D): 1.842 0.149 0.302 -0.901 -1.615 0.541 RESID 110 (D): -2.464 -0.159 0.343 -0.269 -1.565 0.615 RESID 111 (G): 0.161 ----- -1.038 -0.315 ----- 0.503 RESID 112 (Q): 3.684 -0.072 0.972 0.144 -1.728 -0.822 RESID 113 (T): 1.029 0.019 0.521 -0.561 1.723 1.601 RESID 114 (L): -6.153 0.054 -0.398 -1.539 5.159 0.035 RESID 115 (N): -3.438 -0.026 -0.479 0.120 1.201 0.953 RESID 116 (G): 0.539 ----- -0.036 0.274 ----- -0.338 RESID 117 (T): 6.632 -0.056 -1.619 -0.854 0.155 -0.164 RESID 118 (M): -1.596 -0.418 -1.153 -0.047 -3.715 -0.306 RESID 119 (T): -1.324 -0.161 0.754 -0.410 -0.202 -0.095 RESID 120 (Y): 3.254 -0.150 -0.541 1.210 -0.369 1.176 RESID 121 (A): -4.236 -0.307 0.569 0.249 -0.193 0.379 RESID 122 (G): 0.688 ----- -0.027 -0.483 ----- 0.130 RESID 123 (E): 0.727 0.140 0.073 -0.332 0.238 0.261 RESID 124 (G): -4.739 ----- ----- -0.171 ----- -0.472 RESID 125 (P): ----- 0.087 1.403 0.013 -0.545 ----- RESID 126 (I): 0.454 0.160 0.591 0.268 0.821 0.674 RESID 127 (G): -2.170 ----- 0.667 1.674 ----- 0.116 RESID 128 (F): -1.096 -0.245 -0.199 0.068 -0.375 -0.310 RESID 129 (K): 3.193 0.085 -0.460 1.288 -0.351 -0.085 RESID 130 (G): 0.111 ----- -0.841 0.031 ----- 0.431 RESID 131 (T): -1.739 -0.081 -0.540 0.028 -1.188 -0.008 RESID 132 (L): 1.775 0.010 1.073 1.181 0.594 -0.161 DATA CS_STAT_INFO N RMS: 3.639 ppm Count: 126 Average Difference: 0.936 +/- 3.530 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 154 Average Difference: -0.012 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 124 Average Difference: 0.010 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 130 Average Difference: 0.168 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 106 Average Difference: -0.013 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 126 Average Difference: -0.011 +/- 0.778 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 120.279 2.923 RESID 3 (L): HA 5.157 5.157 4.963 0.194 RESID 3 (L): C 175.786 175.786 174.356 1.430 RESID 3 (L): CA 54.284 54.284 54.759 -0.475 RESID 3 (L): CB 43.330 43.330 44.394 -1.064 RESID 3 (L): H 8.711 8.711 8.209 0.502 RESID 4 (Y): N 120.906 120.906 124.268 -3.362 RESID 4 (Y): HA 5.024 5.024 5.172 -0.148 RESID 4 (Y): C 175.953 175.953 175.108 0.845 RESID 4 (Y): CA 56.377 56.377 56.286 0.091 RESID 4 (Y): CB 41.655 41.655 42.353 -0.698 RESID 4 (Y): H 9.142 9.142 9.374 -0.232 RESID 5 (N): N 120.496 120.496 120.399 0.097 RESID 5 (N): HA 5.116 5.116 4.967 0.149 RESID 5 (N): C 174.953 174.953 174.041 0.912 RESID 5 (N): CA 52.947 52.947 53.489 -0.542 RESID 5 (N): CB 38.891 38.891 40.590 -1.699 RESID 5 (N): H 8.787 8.787 8.926 -0.139 RESID 6 (V): N 127.428 127.428 123.839 3.589 RESID 6 (V): HA 4.362 4.362 4.176 0.186 RESID 6 (V): C 174.955 174.955 174.571 0.384 RESID 6 (V): CA 61.433 61.433 62.039 -0.606 RESID 6 (V): CB 33.331 33.331 32.181 1.150 RESID 6 (V): H 8.806 8.806 8.099 0.707 RESID 7 (E): N 124.355 124.355 128.256 -3.901 RESID 7 (E): HA 4.982 4.982 5.067 -0.085 RESID 7 (E): C 174.551 174.551 175.145 -0.594 RESID 7 (E): CA 53.789 53.789 54.899 -1.110 RESID 7 (E): CB 34.567 34.567 31.878 2.688 RESID 7 (E): H 8.800 8.800 9.032 -0.232 RESID 8 (N): N 116.231 116.231 123.641 -7.410 RESID 8 (N): HA 6.041 6.041 5.845 0.196 RESID 8 (N): C 172.709 172.709 173.488 -0.779 RESID 8 (N): CA 51.617 51.617 52.346 -0.729 RESID 8 (N): CB 45.585 45.585 42.660 2.925 RESID 8 (N): H 9.320 9.320 9.349 -0.029 RESID 9 (Q): N 120.762 120.762 123.670 -2.908 RESID 9 (Q): HA 4.174 4.174 4.189 -0.015 RESID 9 (Q): C 173.454 173.454 173.553 -0.099 RESID 9 (Q): CA 53.960 53.960 54.151 -0.191 RESID 9 (Q): CB 30.691 30.691 31.629 -0.938 RESID 9 (Q): H 6.887 6.887 8.462 -1.575 RESID 10 (W): N 127.775 127.775 124.692 3.083 RESID 10 (W): HA 4.988 4.988 5.057 -0.069 RESID 10 (W): C 175.281 175.281 175.605 -0.324 RESID 10 (W): CA 56.293 56.293 56.759 -0.466 RESID 10 (W): CB 29.742 29.742 30.871 -1.129 RESID 10 (W): H 8.518 8.518 8.043 0.475 RESID 11 (G): N 107.838 107.838 109.515 -1.677 RESID 11 (G): C 174.733 174.733 174.616 0.117 RESID 11 (G): CA 44.836 44.836 44.775 0.061 RESID 11 (G): H 8.461 8.461 8.773 -0.312 RESID 12 (G): N 109.696 109.696 107.414 2.282 RESID 12 (G): C 174.133 174.133 174.307 -0.174 RESID 12 (G): CA 43.789 43.789 44.375 -0.586 RESID 12 (G): H 8.138 8.138 7.397 0.741 RESID 13 (S): N 111.308 111.308 115.320 -4.012 RESID 13 (S): HA 4.092 4.092 4.293 -0.201 RESID 13 (S): C 175.622 175.622 175.207 0.415 RESID 13 (S): CA 60.494 60.494 59.873 0.621 RESID 13 (S): CB 63.028 63.028 63.406 -0.378 RESID 13 (S): H 8.215 8.215 8.643 -0.428 RESID 14 (S): N 115.290 115.290 115.189 0.101 RESID 14 (S): HA 4.566 4.566 4.432 0.134 RESID 14 (S): C 173.532 173.532 173.891 -0.359 RESID 14 (S): CA 57.317 57.317 58.992 -1.675 RESID 14 (S): CB 63.230 63.230 63.275 -0.045 RESID 14 (S): H 8.213 8.213 8.117 0.096 RESID 15 (A): N 126.470 126.470 125.683 0.787 RESID 15 (A): HA 4.403 4.403 4.582 -0.179 RESID 15 (A): CA 50.464 50.464 49.641 0.823 RESID 15 (A): CB 18.229 18.229 18.559 -0.330 RESID 15 (A): H 7.308 7.308 7.501 -0.193 RESID 16 (P): HA 4.409 4.409 4.376 0.033 RESID 16 (P): C 175.627 175.627 175.472 0.155 RESID 16 (P): CA 62.392 62.392 62.321 0.071 RESID 16 (P): CB 32.137 32.137 32.681 -0.544 RESID 17 (W): N 120.228 120.228 119.614 0.614 RESID 17 (W): HA 4.318 4.318 4.546 -0.228 RESID 17 (W): C 175.951 175.951 176.176 -0.225 RESID 17 (W): CA 56.915 56.915 56.936 -0.021 RESID 17 (W): CB 29.409 29.409 30.579 -1.171 RESID 17 (W): H 8.380 8.380 8.222 0.158 RESID 18 (N): N 120.663 120.663 121.595 -0.932 RESID 18 (N): HA 5.086 5.086 5.064 0.022 RESID 18 (N): C 174.793 174.793 173.851 0.942 RESID 18 (N): CA 51.601 51.601 52.426 -0.825 RESID 18 (N): CB 42.648 42.648 41.473 1.175 RESID 18 (N): H 9.094 9.094 8.844 0.250 RESID 19 (E): N 122.202 122.202 121.894 0.308 RESID 19 (E): HA 4.139 4.139 5.422 -1.283 RESID 19 (E): C 176.869 176.869 176.249 0.620 RESID 19 (E): CA 58.600 58.600 55.075 3.525 RESID 19 (E): CB 29.382 29.382 31.104 -1.722 RESID 19 (E): H 9.013 9.013 8.691 0.322 RESID 20 (G): N 112.893 112.893 112.267 0.626 RESID 20 (G): C 174.878 174.878 173.107 1.771 RESID 20 (G): CA 44.995 44.995 44.959 0.036 RESID 20 (G): H 8.926 8.926 8.740 0.186 RESID 21 (G): N 110.354 110.354 107.079 3.275 RESID 21 (G): C 171.623 171.623 171.826 -0.203 RESID 21 (G): CA 44.398 44.398 45.479 -1.081 RESID 21 (G): H 8.258 8.258 7.881 0.377 RESID 22 (Q): N 117.541 117.541 117.510 0.031 RESID 22 (Q): HA 5.677 5.677 5.113 0.564 RESID 22 (Q): C 175.957 175.957 174.439 1.518 RESID 22 (Q): CA 54.944 54.944 54.675 0.269 RESID 22 (Q): CB 31.085 31.085 32.214 -1.129 RESID 22 (Q): H 8.564 8.564 8.577 -0.013 RESID 23 (W): N 127.208 127.208 123.386 3.822 RESID 23 (W): HA 5.199 5.199 5.012 0.187 RESID 23 (W): CA 54.531 54.531 54.288 0.243 RESID 23 (W): CB 31.683 31.683 32.144 -0.461 RESID 23 (W): H 9.347 9.347 9.032 0.315 RESID 24 (E): N 123.504 123.504 121.652 1.852 RESID 24 (E): HA 5.508 5.508 4.881 0.627 RESID 24 (E): C 174.222 174.222 174.923 -0.701 RESID 24 (E): CA 55.591 55.591 55.066 0.525 RESID 24 (E): CB 30.615 30.615 31.545 -0.930 RESID 24 (E): H 9.296 9.296 8.585 0.711 RESID 25 (I): N 123.447 123.447 126.177 -2.730 RESID 25 (I): HA 3.436 3.436 3.489 -0.053 RESID 25 (I): C 175.790 175.790 174.833 0.957 RESID 25 (I): CA 59.627 59.627 60.127 -0.500 RESID 25 (I): CB 40.952 40.952 40.648 0.304 RESID 25 (I): H 8.635 8.635 8.235 0.400 RESID 26 (G): N 111.544 111.544 113.638 -2.094 RESID 26 (G): C 172.122 172.122 174.613 -2.491 RESID 26 (G): CA 44.078 44.078 44.708 -0.630 RESID 26 (G): H 3.381 3.381 6.896 -3.515 RESID 27 (S): N 112.279 112.279 116.773 -4.494 RESID 27 (S): HA 4.876 4.876 4.524 0.352 RESID 27 (S): C 174.113 174.113 174.636 -0.523 RESID 27 (S): CA 56.954 56.954 58.843 -1.889 RESID 27 (S): CB 64.554 64.554 64.227 0.327 RESID 27 (S): H 8.212 8.212 8.901 -0.689 RESID 28 (R): N 120.872 120.872 122.031 -1.159 RESID 28 (R): HA 4.763 4.763 4.736 0.027 RESID 28 (R): C 176.119 176.119 175.430 0.689 RESID 28 (R): CA 55.117 55.117 54.750 0.367 RESID 28 (R): CB 31.830 31.830 31.806 0.024 RESID 28 (R): H 7.849 7.849 8.170 -0.321 RESID 29 (S): N 118.985 118.985 118.566 0.419 RESID 29 (S): HA 4.192 4.192 4.302 -0.110 RESID 29 (S): C 174.622 174.622 175.083 -0.461 RESID 29 (S): CA 60.072 60.072 60.547 -0.475 RESID 29 (S): CB 62.876 62.876 63.402 -0.526 RESID 29 (S): H 8.892 8.892 8.835 0.057 RESID 30 (D): N 117.632 117.632 119.989 -2.357 RESID 30 (D): HA 4.618 4.618 4.632 -0.014 RESID 30 (D): C 175.101 175.101 176.564 -1.463 RESID 30 (D): CA 53.052 53.052 55.461 -2.409 RESID 30 (D): CB 40.523 40.523 41.018 -0.495 RESID 30 (D): H 8.441 8.441 8.298 0.143 RESID 31 (Q): N 118.273 118.273 118.416 -0.143 RESID 31 (Q): HA 4.485 4.485 4.507 -0.022 RESID 31 (Q): C 173.453 173.453 174.498 -1.045 RESID 31 (Q): CA 54.868 54.868 54.660 0.208 RESID 31 (Q): CB 33.249 33.249 29.177 4.072 RESID 31 (Q): H 7.029 7.029 7.987 -0.958 RESID 32 (N): N 120.865 120.865 120.798 0.067 RESID 32 (N): HA 5.120 5.120 4.990 0.130 RESID 32 (N): C 175.198 175.198 174.515 0.683 RESID 32 (N): CA 51.869 51.869 52.559 -0.690 RESID 32 (N): CB 39.630 39.630 40.318 -0.688 RESID 32 (N): H 8.713 8.713 8.734 -0.021 RESID 33 (V): N 122.111 122.111 121.052 1.059 RESID 33 (V): HA 3.705 3.705 4.168 -0.463 RESID 33 (V): C 174.950 174.950 175.962 -1.012 RESID 33 (V): CA 63.847 63.847 62.715 1.132 RESID 33 (V): CB 32.350 32.350 31.668 0.682 RESID 33 (V): H 8.542 8.542 8.763 -0.221 RESID 34 (V): N 113.282 113.282 119.543 -6.261 RESID 34 (V): HA 4.645 4.645 4.400 0.245 RESID 34 (V): C 175.574 175.574 174.225 1.349 RESID 34 (V): CA 59.974 59.974 61.121 -1.147 RESID 34 (V): CB 33.029 33.029 32.888 0.141 RESID 34 (V): H 8.744 8.744 9.000 -0.256 RESID 35 (A): N 122.102 122.102 120.517 1.585 RESID 35 (A): HA 4.803 4.803 4.975 -0.172 RESID 35 (A): C 175.947 175.947 175.063 0.884 RESID 35 (A): CA 53.250 53.250 51.296 1.954 RESID 35 (A): CB 21.628 21.628 22.165 -0.537 RESID 35 (A): H 7.677 7.677 7.721 -0.044 RESID 36 (I): N 118.005 118.005 121.595 -3.590 RESID 36 (I): HA 4.028 4.028 4.269 -0.241 RESID 36 (I): C 173.116 173.116 173.801 -0.685 RESID 36 (I): CA 62.182 62.182 61.252 0.930 RESID 36 (I): CB 42.485 42.485 41.307 1.178 RESID 36 (I): H 8.126 8.126 8.930 -0.804 RESID 37 (N): N 125.632 125.632 126.579 -0.947 RESID 37 (N): HA 5.681 5.681 6.085 -0.404 RESID 37 (N): C 174.854 174.854 173.839 1.015 RESID 37 (N): CA 52.530 52.530 52.177 0.353 RESID 37 (N): CB 38.853 38.853 41.745 -2.892 RESID 37 (N): H 8.577 8.577 8.828 -0.251 RESID 38 (V): N 114.223 114.223 118.712 -4.489 RESID 38 (V): HA 5.203 5.203 4.902 0.301 RESID 38 (V): C 174.854 174.854 173.465 1.389 RESID 38 (V): CA 57.980 57.980 60.147 -2.167 RESID 38 (V): CB 36.044 36.044 35.810 0.234 RESID 38 (V): H 8.874 8.874 8.823 0.051 RESID 39 (E): N 118.277 118.277 122.020 -3.743 RESID 39 (E): HA 5.082 5.082 5.253 -0.171 RESID 39 (E): C 174.548 174.548 175.515 -0.967 RESID 39 (E): CA 54.993 54.993 53.874 1.119 RESID 39 (E): CB 33.578 33.578 34.278 -0.700 RESID 39 (E): H 8.761 8.761 9.284 -0.523 RESID 40 (S): N 114.960 114.960 120.585 -5.625 RESID 40 (S): HA 5.265 5.265 4.959 0.306 RESID 40 (S): C 175.783 175.783 175.442 0.341 RESID 40 (S): CA 55.880 55.880 57.932 -2.052 RESID 40 (S): CB 65.911 65.911 63.901 2.010 RESID 40 (S): H 8.500 8.500 8.695 -0.195 RESID 41 (G): N 117.567 117.567 109.696 7.871 RESID 41 (G): C 174.119 174.119 174.136 -0.017 RESID 41 (G): CA 44.688 44.688 45.253 -0.565 RESID 41 (G): H 9.533 9.533 9.026 0.507 RESID 42 (D): N 122.141 122.141 119.495 2.646 RESID 42 (D): HA 4.800 4.800 4.906 -0.106 RESID 42 (D): C 176.121 176.121 175.884 0.237 RESID 42 (D): CA 52.146 52.146 53.322 -1.176 RESID 42 (D): CB 39.354 39.354 42.834 -3.481 RESID 42 (D): H 8.644 8.644 7.570 1.074 RESID 43 (D): N 116.025 116.025 121.432 -5.407 RESID 43 (D): HA 4.229 4.229 4.533 -0.304 RESID 43 (D): C 176.018 176.018 176.542 -0.524 RESID 43 (D): CA 55.249 55.249 54.797 0.452 RESID 43 (D): CB 38.559 38.559 39.331 -0.772 RESID 43 (D): H 9.111 9.111 8.742 0.369 RESID 44 (G): N 104.263 104.263 106.973 -2.710 RESID 44 (G): C 173.922 173.922 174.919 -0.997 RESID 44 (G): CA 45.301 45.301 45.508 -0.207 RESID 44 (G): H 9.063 9.063 8.018 1.045 RESID 45 (Q): N 121.691 121.691 117.894 3.797 RESID 45 (Q): HA 4.086 4.086 4.165 -0.079 RESID 45 (Q): C 176.284 176.284 175.601 0.683 RESID 45 (Q): CA 58.118 58.118 57.837 0.281 RESID 45 (Q): CB 27.674 27.674 29.025 -1.351 RESID 45 (Q): H 7.356 7.356 8.094 -0.738 RESID 46 (T): N 111.843 111.843 113.223 -1.380 RESID 46 (T): HA 5.355 5.355 5.434 -0.079 RESID 46 (T): C 174.451 174.451 172.706 1.745 RESID 46 (T): CA 59.644 59.644 60.518 -0.874 RESID 46 (T): CB 72.714 72.714 69.511 3.203 RESID 46 (T): H 10.123 10.123 7.755 2.368 RESID 47 (L): N 119.302 119.302 129.086 -9.784 RESID 47 (L): HA 4.807 4.807 4.541 0.266 RESID 47 (L): C 175.487 175.487 175.118 0.369 RESID 47 (L): CA 53.070 53.070 54.055 -0.985 RESID 47 (L): CB 48.003 48.003 43.039 4.964 RESID 47 (L): H 8.364 8.364 8.682 -0.318 RESID 48 (N): N 116.844 116.844 120.555 -3.711 RESID 48 (N): HA 5.729 5.729 6.044 -0.315 RESID 48 (N): C 174.460 174.460 174.837 -0.377 RESID 48 (N): CA 52.739 52.739 51.934 0.804 RESID 48 (N): CB 43.413 43.413 43.237 0.176 RESID 48 (N): H 8.748 8.748 8.701 0.047 RESID 49 (G): N 109.417 109.417 109.084 0.333 RESID 49 (G): C 172.126 172.126 172.348 -0.222 RESID 49 (G): CA 46.491 46.491 46.224 0.267 RESID 49 (G): H 8.744 8.744 9.120 -0.376 RESID 50 (T): N 119.162 119.162 117.449 1.713 RESID 50 (T): HA 5.556 5.556 5.439 0.117 RESID 50 (T): C 171.790 171.790 172.600 -0.810 RESID 50 (T): CA 59.371 59.371 61.970 -2.599 RESID 50 (T): CB 72.799 72.799 71.584 1.215 RESID 50 (T): H 8.799 8.799 8.804 -0.005 RESID 51 (M): N 115.232 115.232 126.300 -11.068 RESID 51 (M): HA 4.886 4.886 4.978 -0.092 RESID 51 (M): C 172.708 172.708 173.830 -1.122 RESID 51 (M): CA 54.722 54.722 54.168 0.554 RESID 51 (M): CB 34.557 34.557 37.155 -2.598 RESID 51 (M): H 9.062 9.062 9.460 -0.398 RESID 52 (T): N 113.697 113.697 120.809 -7.112 RESID 52 (T): HA 4.682 4.682 4.840 -0.158 RESID 52 (T): C 173.952 173.952 173.474 0.478 RESID 52 (T): CA 61.395 61.395 61.304 0.091 RESID 52 (T): CB 71.734 71.734 71.239 0.495 RESID 52 (T): H 8.685 8.685 8.621 0.064 RESID 53 (Y): N 129.086 129.086 125.532 3.554 RESID 53 (Y): HA 4.800 4.800 4.917 -0.117 RESID 53 (Y): C 175.214 175.214 176.407 -1.193 RESID 53 (Y): CA 58.881 58.881 58.085 0.796 RESID 53 (Y): CB 40.512 40.512 40.148 0.364 RESID 53 (Y): H 10.112 10.112 8.652 1.460 RESID 54 (A): N 119.947 119.947 123.673 -3.726 RESID 54 (A): HA 4.002 4.002 4.255 -0.253 RESID 54 (A): C 178.285 178.285 177.735 0.550 RESID 54 (A): CA 53.971 53.971 53.420 0.551 RESID 54 (A): CB 18.717 18.717 18.001 0.716 RESID 54 (A): H 8.704 8.704 8.670 0.034 RESID 55 (G): N 110.940 110.940 111.420 -0.480 RESID 55 (G): C 173.903 173.903 174.462 -0.559 RESID 55 (G): CA 45.016 45.016 45.307 -0.291 RESID 55 (G): H 8.745 8.745 8.467 0.278 RESID 56 (E): N 120.073 120.073 120.936 -0.863 RESID 56 (E): HA 4.709 4.709 4.752 -0.043 RESID 56 (E): C 175.906 175.906 176.598 -0.692 RESID 56 (E): CA 54.423 54.423 55.009 -0.586 RESID 56 (E): CB 32.824 32.824 31.702 1.122 RESID 56 (E): H 8.039 8.039 7.965 0.074 RESID 57 (G): N 105.298 105.298 107.779 -2.481 RESID 57 (G): CA 43.802 43.802 43.539 0.263 RESID 57 (G): H 7.937 7.937 8.309 -0.372 RESID 58 (P): HA 4.934 4.934 4.627 0.307 RESID 58 (P): C 177.785 177.785 176.415 1.370 RESID 58 (P): CA 63.132 63.132 63.092 0.040 RESID 58 (P): CB 31.840 31.840 32.378 -0.538 RESID 59 (I): N 117.386 117.386 116.975 0.411 RESID 59 (I): HA 4.988 4.988 4.688 0.300 RESID 59 (I): C 175.688 175.688 174.993 0.695 RESID 59 (I): CA 59.543 59.543 59.215 0.327 RESID 59 (I): CB 42.288 42.288 41.304 0.984 RESID 59 (I): H 9.600 9.600 8.909 0.691 RESID 60 (G): N 107.164 107.164 107.802 -0.638 RESID 60 (G): C 173.787 173.787 172.489 1.298 RESID 60 (G): CA 46.235 46.235 44.411 1.824 RESID 60 (G): H 8.957 8.957 8.533 0.424 RESID 61 (F): N 124.597 124.597 126.090 -1.493 RESID 61 (F): HA 5.223 5.223 5.099 0.124 RESID 61 (F): C 173.126 173.126 173.301 -0.175 RESID 61 (F): CA 56.861 56.861 56.809 0.052 RESID 61 (F): CB 43.217 43.217 43.328 -0.112 RESID 61 (F): H 8.788 8.788 9.310 -0.522 RESID 62 (R): N 129.706 129.706 127.431 2.275 RESID 62 (R): HA 5.132 5.132 5.520 -0.388 RESID 62 (R): C 172.456 172.456 173.020 -0.564 RESID 62 (R): CA 54.954 54.954 54.094 0.860 RESID 62 (R): CB 32.870 32.870 34.623 -1.753 RESID 62 (R): H 8.405 8.405 8.410 -0.005 RESID 63 (A): N 122.744 122.744 128.802 -6.058 RESID 63 (A): HA 5.345 5.345 5.428 -0.083 RESID 63 (A): C 176.120 176.120 175.733 0.387 RESID 63 (A): CA 49.919 49.919 50.014 -0.095 RESID 63 (A): CB 24.773 24.773 22.902 1.871 RESID 63 (A): H 8.628 8.628 8.822 -0.194 RESID 64 (T): N 116.855 116.855 118.158 -1.303 RESID 64 (T): HA 4.848 4.848 5.266 -0.418 RESID 64 (T): C 172.957 172.957 173.740 -0.783 RESID 64 (T): CA 61.211 61.211 61.096 0.115 RESID 64 (T): CB 71.064 71.064 71.631 -0.567 RESID 64 (T): H 8.315 8.315 8.545 -0.230 RESID 65 (L): N 129.360 129.360 129.884 -0.524 RESID 65 (L): HA 3.362 3.362 3.971 -0.609 RESID 65 (L): C 176.459 176.459 176.480 -0.021 RESID 65 (L): CA 55.687 55.687 54.992 0.695 RESID 65 (L): CB 41.711 41.711 42.523 -0.812 RESID 65 (L): H 8.877 8.877 9.019 -0.142 RESID 66 (L): N 128.683 128.683 128.218 0.465 RESID 66 (L): HA 4.376 4.376 4.252 0.124 RESID 66 (L): C 177.621 177.621 178.023 -0.402 RESID 66 (L): CA 54.700 54.700 55.563 -0.863 RESID 66 (L): CB 42.302 42.302 42.072 0.230 RESID 66 (L): H 9.320 9.320 8.325 0.995 RESID 67 (G): N 105.361 105.361 104.119 1.242 RESID 67 (G): C 173.618 173.618 174.000 -0.382 RESID 67 (G): CA 43.367 43.367 44.849 -1.482 RESID 67 (G): H 6.639 6.639 8.384 -1.745 RESID 68 (N): N 121.848 121.848 118.951 2.897 RESID 68 (N): HA 4.331 4.331 4.818 -0.487 RESID 68 (N): C 174.316 174.316 174.010 0.306 RESID 68 (N): CA 54.552 54.552 51.402 3.150 RESID 68 (N): CB 37.165 37.165 38.552 -1.387 RESID 68 (N): H 9.236 9.236 7.681 1.555 RESID 69 (N): N 109.509 109.509 115.552 -6.043 RESID 69 (N): HA 4.080 4.080 4.679 -0.599 RESID 69 (N): C 171.456 171.456 174.436 -2.980 RESID 69 (N): CA 55.750 55.750 53.528 2.222 RESID 69 (N): CB 37.306 37.306 38.743 -1.437 RESID 69 (N): H 8.651 8.651 8.497 0.154 RESID 70 (S): N 113.479 113.479 115.994 -2.515 RESID 70 (S): HA 5.437 5.437 5.358 0.079 RESID 70 (S): C 173.750 173.750 172.926 0.824 RESID 70 (S): CA 57.139 57.139 58.469 -1.331 RESID 70 (S): CB 63.818 63.818 65.640 -1.822 RESID 70 (S): H 7.693 7.693 7.420 0.273 RESID 71 (Y): N 123.132 123.132 121.268 1.864 RESID 71 (Y): HA 5.143 5.143 4.902 0.241 RESID 71 (Y): CA 56.648 56.648 56.666 -0.018 RESID 71 (Y): CB 42.445 42.445 42.495 -0.050 RESID 71 (Y): H 9.326 9.326 9.455 -0.129 RESID 72 (E): N 122.396 122.396 123.006 -0.610 RESID 72 (E): HA 4.806 4.806 4.529 0.277 RESID 72 (E): C 175.698 175.698 175.403 0.295 RESID 72 (E): CA 55.167 55.167 55.805 -0.638 RESID 72 (E): CB 30.184 30.184 30.948 -0.764 RESID 72 (E): H 8.624 8.624 9.050 -0.426 RESID 73 (V): N 128.513 128.513 128.671 -0.158 RESID 73 (V): HA 4.199 4.199 4.134 0.065 RESID 73 (V): C 175.369 175.369 174.612 0.757 RESID 73 (V): CA 61.480 61.480 61.948 -0.468 RESID 73 (V): CB 33.333 33.333 32.460 0.873 RESID 73 (V): H 8.564 8.564 9.077 -0.513 RESID 74 (E): N 124.842 124.842 126.931 -2.089 RESID 74 (E): HA 5.087 5.087 5.008 0.079 RESID 74 (E): C 174.415 174.415 174.831 -0.416 RESID 74 (E): CA 54.337 54.337 54.815 -0.478 RESID 74 (E): CB 35.157 35.157 32.721 2.436 RESID 74 (E): H 9.011 9.011 8.952 0.059 RESID 75 (N): N 116.136 116.136 122.900 -6.764 RESID 75 (N): HA 6.139 6.139 5.528 0.611 RESID 75 (N): C 172.703 172.703 173.815 -1.112 RESID 75 (N): CA 51.825 51.825 52.660 -0.835 RESID 75 (N): CB 45.896 45.896 41.996 3.900 RESID 75 (N): H 9.424 9.424 9.006 0.418 RESID 76 (Q): N 120.762 120.762 122.908 -2.146 RESID 76 (Q): HA 4.040 4.040 4.520 -0.480 RESID 76 (Q): C 173.113 173.113 174.001 -0.888 RESID 76 (Q): CA 54.223 54.223 54.507 -0.284 RESID 76 (Q): CB 30.348 30.348 31.116 -0.768 RESID 76 (Q): H 7.106 7.106 8.946 -1.840 RESID 77 (W): N 125.598 125.598 124.755 0.843 RESID 77 (W): HA 5.152 5.152 5.113 0.039 RESID 77 (W): C 175.502 175.502 174.541 0.961 RESID 77 (W): CA 55.764 55.764 56.696 -0.932 RESID 77 (W): CB 29.999 29.999 31.387 -1.388 RESID 77 (W): H 8.181 8.181 8.133 0.048 RESID 78 (G): N 107.901 107.901 109.359 -1.458 RESID 78 (G): C 174.611 174.611 173.886 0.725 RESID 78 (G): CA 44.902 44.902 45.033 -0.131 RESID 78 (G): H 8.778 8.778 8.047 0.731 RESID 79 (G): N 109.844 109.844 108.823 1.021 RESID 79 (G): C 173.782 173.782 174.583 -0.801 RESID 79 (G): CA 43.793 43.793 44.514 -0.721 RESID 79 (G): H 8.198 8.198 8.353 -0.155 RESID 80 (D): N 115.837 115.837 118.682 -2.845 RESID 80 (D): HA 4.241 4.241 4.278 -0.037 RESID 80 (D): C 177.285 177.285 176.126 1.159 RESID 80 (D): CA 56.183 56.183 56.098 0.085 RESID 80 (D): CB 40.523 40.523 39.273 1.250 RESID 80 (D): H 8.132 8.132 8.163 -0.031 RESID 81 (S): N 112.690 112.690 117.105 -4.415 RESID 81 (S): HA 4.513 4.513 4.366 0.147 RESID 81 (S): C 173.684 173.684 174.154 -0.470 RESID 81 (S): CA 57.232 57.232 58.761 -1.529 RESID 81 (S): CB 63.170 63.170 63.816 -0.646 RESID 81 (S): H 8.179 8.179 8.061 0.118 RESID 82 (A): N 126.310 126.310 125.070 1.240 RESID 82 (A): HA 4.403 4.403 4.347 0.056 RESID 82 (A): CA 50.466 50.466 50.786 -0.320 RESID 82 (A): CB 18.198 18.198 18.304 -0.106 RESID 82 (A): H 7.274 7.274 7.530 -0.257 RESID 83 (P): HA 4.373 4.373 4.229 0.144 RESID 83 (P): C 175.378 175.378 175.115 0.263 RESID 83 (P): CA 62.327 62.327 62.095 0.232 RESID 83 (P): CB 32.164 32.164 32.542 -0.378 RESID 84 (W): N 120.106 120.106 116.486 3.620 RESID 84 (W): HA 4.271 4.271 4.361 -0.090 RESID 84 (W): C 176.358 176.358 175.780 0.578 RESID 84 (W): CA 56.946 56.946 56.710 0.236 RESID 84 (W): CB 29.716 29.716 31.348 -1.632 RESID 84 (W): H 8.329 8.329 7.880 0.449 RESID 85 (H): N 118.543 118.543 119.478 -0.935 RESID 85 (H): HA 4.918 4.918 4.919 -0.001 RESID 85 (H): C 174.950 174.950 174.786 0.164 RESID 85 (H): CA 53.469 53.469 54.847 -1.378 RESID 85 (H): CB 31.673 31.673 33.461 -1.788 RESID 85 (H): H 9.204 9.204 9.023 0.181 RESID 86 (S): N 117.803 117.803 116.821 0.982 RESID 86 (S): HA 4.412 4.412 4.258 0.154 RESID 86 (S): C 175.691 175.691 174.806 0.885 RESID 86 (S): CA 60.257 60.257 59.328 0.929 RESID 86 (S): CB 63.015 63.015 63.932 -0.917 RESID 86 (S): H 9.168 9.168 8.892 0.276 RESID 87 (G): N 115.773 115.773 111.772 4.001 RESID 87 (G): C 174.288 174.288 173.820 0.468 RESID 87 (G): CA 44.701 44.701 44.915 -0.214 RESID 87 (G): H 9.284 9.284 9.115 0.169 RESID 88 (G): N 109.162 109.162 108.478 0.684 RESID 88 (G): C 171.120 171.120 171.637 -0.517 RESID 88 (G): CA 44.594 44.594 45.186 -0.592 RESID 88 (G): H 8.054 8.054 8.107 -0.053 RESID 89 (N): N 117.048 117.048 119.753 -2.705 RESID 89 (N): HA 6.038 6.038 5.822 0.216 RESID 89 (N): C 175.287 175.287 174.989 0.298 RESID 89 (N): CA 51.865 51.865 53.071 -1.206 RESID 89 (N): CB 39.605 39.605 41.013 -1.408 RESID 89 (N): H 8.516 8.516 8.674 -0.158 RESID 90 (W): N 125.844 125.844 124.207 1.637 RESID 90 (W): HA 5.253 5.253 5.127 0.126 RESID 90 (W): C 175.278 175.278 174.998 0.280 RESID 90 (W): CA 54.268 54.268 54.216 0.052 RESID 90 (W): CB 31.958 31.958 32.089 -0.131 RESID 90 (W): H 9.282 9.282 9.123 0.159 RESID 91 (I): N 123.134 123.134 120.741 2.393 RESID 91 (I): HA 5.446 5.446 4.894 0.552 RESID 91 (I): C 175.489 175.489 175.329 0.160 RESID 91 (I): CA 60.826 60.826 60.845 -0.019 RESID 91 (I): CB 39.676 39.676 39.039 0.636 RESID 91 (I): H 9.318 9.318 8.566 0.752 RESID 92 (L): N 123.452 123.452 128.888 -5.436 RESID 92 (L): HA 3.942 3.942 3.516 0.426 RESID 92 (L): C 173.620 173.620 174.262 -0.642 RESID 92 (L): CA 52.256 52.256 53.546 -1.290 RESID 92 (L): CB 43.508 43.508 42.172 1.336 RESID 92 (L): H 8.463 8.463 8.790 -0.327 RESID 93 (G): N 103.987 103.987 107.942 -3.955 RESID 93 (G): C 172.284 172.284 174.079 -1.795 RESID 93 (G): CA 43.500 43.500 45.570 -2.070 RESID 93 (G): H 2.937 2.937 6.962 -4.025 RESID 94 (S): N 110.274 110.274 118.107 -7.833 RESID 94 (S): HA 4.711 4.711 4.804 -0.093 RESID 94 (S): C 174.784 174.784 175.482 -0.698 RESID 94 (S): CA 56.555 56.555 59.165 -2.610 RESID 94 (S): CB 65.051 65.051 64.877 0.174 RESID 94 (S): H 7.919 7.919 9.466 -1.547 RESID 95 (R): N 123.020 123.020 122.168 0.852 RESID 95 (R): HA 4.672 4.672 4.481 0.191 RESID 95 (R): C 176.120 176.120 177.561 -1.441 RESID 95 (R): CA 55.374 55.374 54.995 0.379 RESID 95 (R): CB 31.848 31.848 31.797 0.051 RESID 95 (R): H 9.148 9.148 7.600 1.548 RESID 96 (E): N 120.357 120.357 124.763 -4.406 RESID 96 (E): HA 4.282 4.282 4.040 0.242 RESID 96 (E): C 176.278 176.278 176.156 0.122 RESID 96 (E): CA 56.530 56.530 58.905 -2.375 RESID 96 (E): CB 30.153 30.153 29.621 0.532 RESID 96 (E): H 8.610 8.610 8.867 -0.257 RESID 97 (N): N 117.678 117.678 115.959 1.719 RESID 97 (N): HA 4.612 4.612 4.740 -0.128 RESID 97 (N): C 173.949 173.949 174.168 -0.219 RESID 97 (N): CA 53.015 53.015 52.326 0.689 RESID 97 (N): CB 38.166 38.166 38.003 0.163 RESID 97 (N): H 8.533 8.533 8.154 0.379 RESID 98 (Q): N 118.592 118.592 119.255 -0.663 RESID 98 (Q): HA 4.360 4.360 4.502 -0.142 RESID 98 (Q): C 173.116 173.116 172.999 0.117 RESID 98 (Q): CA 55.628 55.628 56.153 -0.525 RESID 98 (Q): CB 30.869 30.869 31.265 -0.396 RESID 98 (Q): H 7.663 7.663 7.332 0.331 RESID 99 (N): N 122.855 122.855 121.661 1.194 RESID 99 (N): HA 5.135 5.135 5.253 -0.118 RESID 99 (N): C 175.287 175.287 174.737 0.550 RESID 99 (N): CA 52.990 52.990 52.130 0.860 RESID 99 (N): CB 40.491 40.491 41.594 -1.103 RESID 99 (N): H 8.759 8.759 8.569 0.190 RESID 100 (V): N 121.385 121.385 117.331 4.054 RESID 100 (V): HA 3.748 3.748 4.154 -0.406 RESID 100 (V): C 174.956 174.956 176.206 -1.250 RESID 100 (V): CA 63.843 63.843 62.129 1.714 RESID 100 (V): CB 32.443 32.443 31.597 0.846 RESID 100 (V): H 8.717 8.717 8.051 0.666 RESID 101 (V): N 112.736 112.736 118.774 -6.038 RESID 101 (V): HA 4.645 4.645 4.501 0.144 RESID 101 (V): C 175.577 175.577 174.631 0.946 RESID 101 (V): CA 59.963 59.963 61.791 -1.828 RESID 101 (V): CB 33.041 33.041 33.910 -0.869 RESID 101 (V): H 8.802 8.802 8.954 -0.152 RESID 102 (A): N 122.104 122.104 121.928 0.176 RESID 102 (A): HA 4.807 4.807 5.212 -0.405 RESID 102 (A): C 176.046 176.046 174.855 1.191 RESID 102 (A): CA 53.254 53.254 51.020 2.234 RESID 102 (A): CB 21.625 21.625 22.356 -0.731 RESID 102 (A): H 7.677 7.677 7.724 -0.047 RESID 103 (I): N 118.218 118.218 121.609 -3.391 RESID 103 (I): HA 4.027 4.027 4.366 -0.339 RESID 103 (I): C 173.118 173.118 173.910 -0.792 RESID 103 (I): CA 62.227 62.227 60.681 1.546 RESID 103 (I): CB 42.471 42.471 41.673 0.798 RESID 103 (I): H 8.102 8.102 8.617 -0.515 RESID 104 (N): N 125.938 125.938 126.644 -0.706 RESID 104 (N): HA 5.686 5.686 5.432 0.254 RESID 104 (N): C 174.870 174.870 173.748 1.122 RESID 104 (N): CA 52.553 52.553 52.566 -0.013 RESID 104 (N): CB 38.852 38.852 40.112 -1.260 RESID 104 (N): H 8.668 8.668 9.091 -0.423 RESID 105 (V): N 114.631 114.631 119.336 -4.705 RESID 105 (V): HA 5.205 5.205 5.241 -0.036 RESID 105 (V): C 174.788 174.788 173.698 1.090 RESID 105 (V): CA 57.979 57.979 60.227 -2.248 RESID 105 (V): CB 36.040 36.040 35.978 0.062 RESID 105 (V): H 8.933 8.933 8.813 0.120 RESID 106 (E): N 118.347 118.347 121.437 -3.090 RESID 106 (E): HA 5.080 5.080 5.242 -0.163 RESID 106 (E): C 174.777 174.777 175.086 -0.309 RESID 106 (E): CA 54.967 54.967 54.812 0.155 RESID 106 (E): CB 33.643 33.643 34.368 -0.725 RESID 106 (E): H 8.814 8.814 8.723 0.091 RESID 107 (S): N 115.335 115.335 116.029 -0.694 RESID 107 (S): HA 5.266 5.266 5.022 0.244 RESID 107 (S): C 175.787 175.787 175.752 0.035 RESID 107 (S): CA 55.888 55.888 57.979 -2.091 RESID 107 (S): CB 65.921 65.921 64.996 0.925 RESID 107 (S): H 8.576 8.576 8.841 -0.265 RESID 108 (G): N 117.567 117.567 109.126 8.441 RESID 108 (G): C 173.959 173.959 174.139 -0.180 RESID 108 (G): CA 44.677 44.677 45.858 -1.181 RESID 108 (G): H 9.532 9.532 8.649 0.882 RESID 109 (D): N 122.108 122.108 120.418 1.690 RESID 109 (D): HA 4.801 4.801 4.862 -0.061 RESID 109 (D): C 176.203 176.203 175.255 0.948 RESID 109 (D): CA 52.134 52.134 52.917 -0.783 RESID 109 (D): CB 39.342 39.342 41.991 -2.649 RESID 109 (D): H 8.605 8.605 7.366 1.239 RESID 110 (D): N 116.197 116.197 118.085 -1.888 RESID 110 (D): HA 4.222 4.222 4.519 -0.297 RESID 110 (D): C 175.951 175.951 176.436 -0.485 RESID 110 (D): CA 55.198 55.198 53.663 1.536 RESID 110 (D): CB 38.630 38.630 40.184 -1.554 RESID 110 (D): H 9.087 9.087 8.514 0.573 RESID 111 (G): N 103.841 103.841 108.555 -4.714 RESID 111 (G): C 173.924 173.924 175.125 -1.201 RESID 111 (G): CA 45.163 45.163 45.394 -0.231 RESID 111 (G): H 8.930 8.930 7.881 1.049 RESID 112 (Q): N 121.626 121.626 120.609 1.017 RESID 112 (Q): HA 4.070 4.070 4.044 0.026 RESID 112 (Q): C 176.431 176.431 174.756 1.675 RESID 112 (Q): CA 58.273 58.273 58.709 -0.436 RESID 112 (Q): CB 27.693 27.693 29.413 -1.720 RESID 112 (Q): H 7.351 7.351 8.340 -0.989 RESID 113 (T): N 112.322 112.322 109.174 3.148 RESID 113 (T): HA 5.331 5.331 5.518 -0.187 RESID 113 (T): C 174.452 174.452 173.529 0.923 RESID 113 (T): CA 59.739 59.739 59.875 -0.136 RESID 113 (T): CB 71.773 71.773 71.358 0.415 RESID 113 (T): H 10.053 10.053 7.474 2.579 RESID 114 (L): N 122.083 122.083 126.355 -4.272 RESID 114 (L): HA 4.581 4.581 4.947 -0.366 RESID 114 (L): C 175.113 175.113 175.448 -0.335 RESID 114 (L): CA 52.905 52.905 53.776 -0.872 RESID 114 (L): CB 47.033 47.033 43.035 3.998 RESID 114 (L): H 8.978 8.978 8.906 0.072 RESID 115 (N): N 118.846 118.846 119.190 -0.344 RESID 115 (N): HA 5.770 5.770 5.834 -0.064 RESID 115 (N): C 174.788 174.788 174.822 -0.034 RESID 115 (N): CA 52.342 52.342 51.148 1.194 RESID 115 (N): CB 43.414 43.414 42.275 1.139 RESID 115 (N): H 8.837 8.837 8.957 -0.120 RESID 116 (G): N 109.661 109.661 106.765 2.896 RESID 116 (G): C 172.452 172.452 172.870 -0.418 RESID 116 (G): CA 46.471 46.471 46.104 0.367 RESID 116 (G): H 8.625 8.625 8.662 -0.037 RESID 117 (T): N 120.009 120.009 115.221 4.788 RESID 117 (T): HA 5.556 5.556 5.579 -0.023 RESID 117 (T): C 171.619 171.619 173.272 -1.653 RESID 117 (T): CA 59.373 59.373 60.418 -1.045 RESID 117 (T): CB 72.777 72.777 72.715 0.062 RESID 117 (T): H 8.911 8.911 8.963 -0.052 RESID 118 (M): N 115.550 115.550 118.043 -2.493 RESID 118 (M): HA 4.889 4.889 5.254 -0.365 RESID 118 (M): C 172.707 172.707 173.963 -1.256 RESID 118 (M): CA 54.714 54.714 54.539 0.174 RESID 118 (M): CB 33.663 33.663 37.109 -3.446 RESID 118 (M): H 9.159 9.159 9.426 -0.267 RESID 119 (T): N 113.716 113.716 116.870 -3.154 RESID 119 (T): HA 4.682 4.682 4.856 -0.174 RESID 119 (T): C 173.952 173.952 173.246 0.706 RESID 119 (T): CA 61.395 61.395 61.643 -0.248 RESID 119 (T): CB 71.746 71.746 71.568 0.178 RESID 119 (T): H 8.685 8.685 8.862 -0.177 RESID 120 (Y): N 129.153 129.153 126.116 3.037 RESID 120 (Y): HA 4.800 4.800 5.145 -0.345 RESID 120 (Y): C 175.214 175.214 176.017 -0.803 RESID 120 (Y): CA 58.877 58.877 57.355 1.522 RESID 120 (Y): CB 40.502 40.502 41.025 -0.523 RESID 120 (Y): H 10.107 10.107 8.887 1.220 RESID 121 (A): N 119.947 119.947 124.247 -4.300 RESID 121 (A): HA 4.004 4.004 4.297 -0.293 RESID 121 (A): C 178.456 178.456 177.883 0.573 RESID 121 (A): CA 53.956 53.956 53.788 0.169 RESID 121 (A): CB 18.710 18.710 18.808 -0.098 RESID 121 (A): H 8.704 8.704 8.314 0.390 RESID 122 (G): N 111.186 111.186 110.709 0.477 RESID 122 (G): C 173.949 173.949 174.139 -0.190 RESID 122 (G): CA 45.002 45.002 45.542 -0.541 RESID 122 (G): H 8.792 8.792 8.757 0.035 RESID 123 (E): N 120.099 120.099 119.633 0.466 RESID 123 (E): HA 4.705 4.705 4.688 0.017 RESID 123 (E): C 175.912 175.912 176.145 -0.233 RESID 123 (E): CA 54.414 54.414 54.747 -0.333 RESID 123 (E): CB 32.784 32.784 32.627 0.158 RESID 123 (E): H 8.072 8.072 7.861 0.211 RESID 124 (G): N 105.303 105.303 109.209 -3.906 RESID 124 (G): CA 43.802 43.802 43.545 0.257 RESID 124 (G): H 7.939 7.939 8.378 -0.439 RESID 125 (P): HA 4.935 4.935 4.932 0.003 RESID 125 (P): C 177.788 177.788 176.431 1.357 RESID 125 (P): CA 63.131 63.131 62.920 0.211 RESID 125 (P): CB 31.859 31.859 32.357 -0.498 RESID 126 (I): N 117.387 117.387 117.367 0.020 RESID 126 (I): HA 4.899 4.899 4.664 0.235 RESID 126 (I): C 175.625 175.625 175.064 0.561 RESID 126 (I): CA 59.453 59.453 59.186 0.267 RESID 126 (I): CB 42.548 42.548 41.116 1.432 RESID 126 (I): H 9.599 9.599 8.939 0.660 RESID 127 (G): N 106.753 106.753 107.859 -1.106 RESID 127 (G): C 173.627 173.627 172.849 0.778 RESID 127 (G): CA 46.283 46.283 44.834 1.448 RESID 127 (G): H 8.840 8.840 8.630 0.210 RESID 128 (F): N 124.826 124.826 126.634 -1.808 RESID 128 (F): HA 4.944 4.944 5.486 -0.542 RESID 128 (F): C 173.087 173.087 173.196 -0.109 RESID 128 (F): CA 57.009 57.009 55.741 1.268 RESID 128 (F): CB 43.160 43.160 43.627 -0.467 RESID 128 (F): H 8.924 8.924 8.934 -0.010 RESID 129 (K): N 131.518 131.518 127.402 4.116 RESID 129 (K): HA 4.883 4.883 5.103 -0.220 RESID 129 (K): C 173.863 173.863 174.003 -0.140 RESID 129 (K): CA 55.735 55.735 54.277 1.458 RESID 129 (K): CB 34.721 34.721 36.353 -1.632 RESID 129 (K): H 8.201 8.201 8.818 -0.617 RESID 130 (G): N 114.030 114.030 113.069 0.961 RESID 130 (G): C 171.951 171.951 172.759 -0.808 RESID 130 (G): CA 43.787 43.787 43.869 -0.082 RESID 130 (G): H 9.325 9.325 8.662 0.663 RESID 131 (T): N 120.583 120.583 121.764 -1.181 RESID 131 (T): HA 4.939 4.939 5.071 -0.132 RESID 131 (T): C 173.118 173.118 174.143 -1.025 RESID 131 (T): CA 61.266 61.266 61.210 0.056 RESID 131 (T): CB 70.392 70.392 71.896 -1.504 RESID 131 (T): H 8.916 8.916 8.188 0.728 RESID 132 (L): N 130.774 130.774 128.579 2.195 RESID 132 (L): HA 3.500 3.500 3.999 -0.499 RESID 132 (L): C 176.574 176.574 177.689 -1.115 RESID 132 (L): CA 56.187 56.187 55.599 0.588 RESID 132 (L): CB 42.447 42.447 42.052 0.395 RESID 132 (L): H 8.527 8.527 8.569 -0.042 N HA C CA CB H RESID 4 (Y): -3.362 -0.148 0.845 0.091 -0.698 -0.232 RESID 5 (N): 0.097 0.149 0.912 -0.542 -1.699 -0.139 RESID 6 (V): 3.589 0.186 0.384 -0.606 1.150 0.707 RESID 7 (E): -3.901 -0.085 -0.594 -1.110 2.688 -0.232 RESID 8 (N): -7.410 0.196 -0.779 -0.729 2.925 -0.029 RESID 9 (Q): -2.908 -0.015 -0.099 -0.191 -0.938 -1.575 RESID 10 (W): 3.083 -0.069 -0.324 -0.466 -1.129 0.475 RESID 11 (G): -1.677 ----- 0.117 0.061 ----- -0.312 RESID 12 (G): 2.282 ----- -0.174 -0.586 ----- 0.741 RESID 13 (S): -4.012 -0.201 0.415 0.621 -0.378 -0.428 RESID 14 (S): 0.101 0.134 -0.359 -1.675 -0.045 0.096 RESID 15 (A): 0.787 -0.179 ----- 0.823 -0.330 -0.193 RESID 16 (P): ----- 0.033 0.155 0.071 -0.544 ----- RESID 17 (W): 0.614 -0.228 -0.225 -0.021 -1.171 0.158 RESID 18 (N): -0.932 0.022 0.942 -0.825 1.175 0.250 RESID 19 (E): 0.308 -1.283 0.620 3.525 -1.722 0.322 RESID 20 (G): 0.626 ----- 1.771 0.036 ----- 0.186 RESID 21 (G): 3.275 ----- -0.203 -1.081 ----- 0.377 RESID 22 (Q): 0.031 0.564 1.518 0.269 -1.129 -0.013 RESID 23 (W): 3.822 0.187 ----- 0.243 -0.461 0.315 RESID 24 (E): 1.852 0.627 -0.701 0.525 -0.930 0.711 RESID 25 (I): -2.730 -0.053 0.957 -0.500 0.304 0.400 RESID 26 (G): -2.094 ----- -2.491 -0.630 ----- -3.515 RESID 27 (S): -4.494 0.352 -0.523 -1.889 0.327 -0.689 RESID 28 (R): -1.159 0.027 0.689 0.367 0.024 -0.321 RESID 29 (S): 0.419 -0.110 -0.461 -0.475 -0.526 0.057 RESID 30 (D): -2.357 -0.014 -1.463 -2.409 -0.495 0.143 RESID 31 (Q): -0.143 -0.022 -1.045 0.208 4.072 -0.958 RESID 32 (N): 0.067 0.130 0.683 -0.690 -0.688 -0.021 RESID 33 (V): 1.059 -0.463 -1.012 1.132 0.682 -0.221 RESID 34 (V): -6.261 0.245 1.349 -1.147 0.141 -0.256 RESID 35 (A): 1.585 -0.172 0.884 1.954 -0.537 -0.044 RESID 36 (I): -3.590 -0.241 -0.685 0.930 1.178 -0.804 RESID 37 (N): -0.947 -0.404 1.015 0.353 -2.892 -0.251 RESID 38 (V): -4.489 0.301 1.389 -2.167 0.234 0.051 RESID 39 (E): -3.743 -0.171 -0.967 1.119 -0.700 -0.523 RESID 40 (S): -5.625 0.306 0.341 -2.052 2.010 -0.195 RESID 41 (G): 7.871 ----- -0.017 -0.565 ----- 0.507 RESID 42 (D): 2.646 -0.106 0.237 -1.176 -3.481 1.074 RESID 43 (D): -5.407 -0.304 -0.524 0.452 -0.772 0.369 RESID 44 (G): -2.710 ----- -0.997 -0.207 ----- 1.045 RESID 45 (Q): 3.797 -0.079 0.683 0.281 -1.351 -0.738 RESID 46 (T): -1.380 -0.079 1.745 -0.874 3.203 2.368 RESID 47 (L): -9.784 0.266 0.369 -0.985 4.964 -0.318 RESID 48 (N): -3.711 -0.315 -0.377 0.804 0.176 0.047 RESID 49 (G): 0.333 ----- -0.222 0.267 ----- -0.376 RESID 50 (T): 1.713 0.117 -0.810 -2.599 1.215 -0.005 RESID 51 (M): -11.068 -0.092 -1.122 0.554 -2.598 -0.398 RESID 52 (T): -7.112 -0.158 0.478 0.091 0.495 0.064 RESID 53 (Y): 3.554 -0.117 -1.193 0.796 0.364 1.460 RESID 54 (A): -3.726 -0.253 0.550 0.551 0.716 0.034 RESID 55 (G): -0.480 ----- -0.559 -0.291 ----- 0.278 RESID 56 (E): -0.863 -0.043 -0.692 -0.586 1.122 0.074 RESID 57 (G): -2.481 ----- ----- 0.263 ----- -0.372 RESID 58 (P): ----- 0.307 1.370 0.040 -0.538 ----- RESID 59 (I): 0.411 0.300 0.695 0.327 0.984 0.691 RESID 60 (G): -0.638 ----- 1.298 1.824 ----- 0.424 RESID 61 (F): -1.493 0.124 -0.175 0.052 -0.112 -0.522 RESID 62 (R): 2.275 -0.388 -0.564 0.860 -1.753 -0.005 RESID 63 (A): -6.058 -0.083 0.387 -0.095 1.871 -0.194 RESID 64 (T): -1.303 -0.418 -0.783 0.115 -0.567 -0.230 RESID 65 (L): -0.524 -0.609 -0.021 0.695 -0.812 -0.142 RESID 66 (L): 0.465 0.124 -0.402 -0.863 0.230 0.995 RESID 67 (G): 1.242 ----- -0.382 -1.482 ----- -1.745 RESID 68 (N): 2.897 -0.487 0.306 3.150 -1.387 1.555 RESID 69 (N): -6.043 -0.599 -2.980 2.222 -1.437 0.154 RESID 70 (S): -2.515 0.079 0.824 -1.331 -1.822 0.273 RESID 71 (Y): 1.864 0.241 ----- -0.018 -0.050 -0.129 RESID 72 (E): -0.610 0.277 0.295 -0.638 -0.764 -0.426 RESID 73 (V): -0.158 0.065 0.757 -0.468 0.873 -0.513 RESID 74 (E): -2.089 0.079 -0.416 -0.478 2.436 0.059 RESID 75 (N): -6.764 0.611 -1.112 -0.835 3.900 0.418 RESID 76 (Q): -2.146 -0.480 -0.888 -0.284 -0.768 -1.840 RESID 77 (W): 0.843 0.039 0.961 -0.932 -1.388 0.048 RESID 78 (G): -1.458 ----- 0.725 -0.131 ----- 0.731 RESID 79 (G): 1.021 ----- -0.801 -0.721 ----- -0.155 RESID 80 (D): -2.845 -0.037 1.159 0.085 1.250 -0.031 RESID 81 (S): -4.415 0.147 -0.470 -1.529 -0.646 0.118 RESID 82 (A): 1.240 0.056 ----- -0.320 -0.106 -0.257 RESID 83 (P): ----- 0.144 0.263 0.232 -0.378 ----- RESID 84 (W): 3.620 -0.090 0.578 0.236 -1.632 0.449 RESID 85 (H): -0.935 -0.001 0.164 -1.378 -1.788 0.181 RESID 86 (S): 0.982 0.154 0.885 0.929 -0.917 0.276 RESID 87 (G): 4.001 ----- 0.468 -0.214 ----- 0.169 RESID 88 (G): 0.684 ----- -0.517 -0.592 ----- -0.053 RESID 89 (N): -2.705 0.216 0.298 -1.206 -1.408 -0.158 RESID 90 (W): 1.637 0.126 0.280 0.052 -0.131 0.159 RESID 91 (I): 2.393 0.552 0.160 -0.019 0.636 0.752 RESID 92 (L): -5.436 0.426 -0.642 -1.290 1.336 -0.327 RESID 93 (G): -3.955 ----- -1.795 -2.070 ----- -4.025 RESID 94 (S): -7.833 -0.093 -0.698 -2.610 0.174 -1.547 RESID 95 (R): 0.852 0.191 -1.441 0.379 0.051 1.548 RESID 96 (E): -4.406 0.242 0.122 -2.375 0.532 -0.257 RESID 97 (N): 1.719 -0.128 -0.219 0.689 0.163 0.379 RESID 98 (Q): -0.663 -0.142 0.117 -0.525 -0.396 0.331 RESID 99 (N): 1.194 -0.118 0.550 0.860 -1.103 0.190 RESID 100 (V): 4.054 -0.406 -1.250 1.714 0.846 0.666 RESID 101 (V): -6.038 0.144 0.946 -1.828 -0.869 -0.152 RESID 102 (A): 0.176 -0.405 1.191 2.234 -0.731 -0.047 RESID 103 (I): -3.391 -0.339 -0.792 1.546 0.798 -0.515 RESID 104 (N): -0.706 0.254 1.122 -0.013 -1.260 -0.423 RESID 105 (V): -4.705 -0.036 1.090 -2.248 0.062 0.120 RESID 106 (E): -3.090 -0.163 -0.309 0.155 -0.725 0.091 RESID 107 (S): -0.694 0.244 0.035 -2.091 0.925 -0.265 RESID 108 (G): 8.441 ----- -0.180 -1.181 ----- 0.882 RESID 109 (D): 1.690 -0.061 0.948 -0.783 -2.649 1.239 RESID 110 (D): -1.888 -0.297 -0.485 1.536 -1.554 0.573 RESID 111 (G): -4.714 ----- -1.201 -0.231 ----- 1.049 RESID 112 (Q): 1.017 0.026 1.675 -0.436 -1.720 -0.989 RESID 113 (T): 3.148 -0.187 0.923 -0.136 0.415 2.579 RESID 114 (L): -4.272 -0.366 -0.335 -0.872 3.998 0.072 RESID 115 (N): -0.344 -0.064 -0.034 1.194 1.139 -0.120 RESID 116 (G): 2.896 ----- -0.418 0.367 ----- -0.037 RESID 117 (T): 4.788 -0.023 -1.653 -1.045 0.062 -0.052 RESID 118 (M): -2.493 -0.365 -1.256 0.174 -3.446 -0.267 RESID 119 (T): -3.154 -0.174 0.706 -0.248 0.178 -0.177 RESID 120 (Y): 3.037 -0.345 -0.803 1.522 -0.523 1.220 RESID 121 (A): -4.300 -0.293 0.573 0.169 -0.098 0.390 RESID 122 (G): 0.477 ----- -0.190 -0.541 ----- 0.035 RESID 123 (E): 0.466 0.017 -0.233 -0.333 0.158 0.211 RESID 124 (G): -3.906 ----- ----- 0.257 ----- -0.439 RESID 125 (P): ----- 0.003 1.357 0.211 -0.498 ----- RESID 126 (I): 0.020 0.235 0.561 0.267 1.432 0.660 RESID 127 (G): -1.106 ----- 0.778 1.448 ----- 0.210 RESID 128 (F): -1.808 -0.542 -0.109 1.268 -0.467 -0.010 RESID 129 (K): 4.116 -0.220 -0.140 1.458 -1.632 -0.617 RESID 130 (G): 0.961 ----- -0.808 -0.082 ----- 0.663 RESID 131 (T): -1.181 -0.132 -1.025 0.056 -1.504 0.728 RESID 132 (L): 2.195 -0.499 -1.115 0.588 0.395 -0.042 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 126 Average Difference: 0.874 +/- 3.345 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 154 Average Difference: 0.014 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 124 Average Difference: 0.002 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 130 Average Difference: 0.129 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.493 ppm Count: 106 Average Difference: 0.093 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.812 ppm Count: 126 Average Difference: -0.034 +/- 0.814 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 123.093 0.109 RESID 3 (L): HA 5.157 5.157 5.245 -0.088 RESID 3 (L): C 175.786 175.786 175.300 0.486 RESID 3 (L): CA 54.284 54.284 53.679 0.605 RESID 3 (L): CB 43.330 43.330 43.690 -0.359 RESID 3 (L): H 8.711 8.711 8.420 0.291 RESID 4 (Y): N 120.906 120.906 124.488 -3.582 RESID 4 (Y): HA 5.024 5.024 5.068 -0.044 RESID 4 (Y): C 175.953 175.953 175.105 0.848 RESID 4 (Y): CA 56.377 56.377 56.158 0.219 RESID 4 (Y): CB 41.655 41.655 42.364 -0.709 RESID 4 (Y): H 9.142 9.142 9.576 -0.434 RESID 5 (N): N 120.496 120.496 119.783 0.713 RESID 5 (N): HA 5.116 5.116 4.901 0.215 RESID 5 (N): C 174.953 174.953 173.888 1.065 RESID 5 (N): CA 52.947 52.947 53.676 -0.729 RESID 5 (N): CB 38.891 38.891 40.100 -1.209 RESID 5 (N): H 8.787 8.787 9.191 -0.404 RESID 6 (V): N 127.428 127.428 123.582 3.846 RESID 6 (V): HA 4.362 4.362 4.412 -0.050 RESID 6 (V): C 174.955 174.955 174.579 0.376 RESID 6 (V): CA 61.433 61.433 61.208 0.225 RESID 6 (V): CB 33.331 33.331 33.391 -0.060 RESID 6 (V): H 8.806 8.806 8.703 0.103 RESID 7 (E): N 124.355 124.355 126.746 -2.391 RESID 7 (E): HA 4.982 4.982 5.005 -0.023 RESID 7 (E): C 174.551 174.551 175.093 -0.542 RESID 7 (E): CA 53.789 53.789 54.572 -0.783 RESID 7 (E): CB 34.567 34.567 33.029 1.538 RESID 7 (E): H 8.800 8.800 9.045 -0.245 RESID 8 (N): N 116.231 116.231 121.276 -5.045 RESID 8 (N): HA 6.041 6.041 5.842 0.199 RESID 8 (N): C 172.709 172.709 173.915 -1.206 RESID 8 (N): CA 51.617 51.617 52.337 -0.721 RESID 8 (N): CB 45.585 45.585 42.774 2.811 RESID 8 (N): H 9.320 9.320 9.301 0.019 RESID 9 (Q): N 120.762 120.762 123.268 -2.506 RESID 9 (Q): HA 4.174 4.174 4.475 -0.301 RESID 9 (Q): C 173.454 173.454 173.860 -0.406 RESID 9 (Q): CA 53.960 53.960 53.954 0.006 RESID 9 (Q): CB 30.691 30.691 30.978 -0.287 RESID 9 (Q): H 6.887 6.887 8.415 -1.528 RESID 10 (W): N 127.775 127.775 124.437 3.338 RESID 10 (W): HA 4.988 4.988 5.055 -0.067 RESID 10 (W): C 175.281 175.281 175.687 -0.406 RESID 10 (W): CA 56.293 56.293 56.337 -0.045 RESID 10 (W): CB 29.742 29.742 31.189 -1.447 RESID 10 (W): H 8.518 8.518 7.961 0.557 RESID 11 (G): N 107.838 107.838 110.677 -2.839 RESID 11 (G): C 174.733 174.733 173.828 0.905 RESID 11 (G): CA 44.836 44.836 44.799 0.037 RESID 11 (G): H 8.461 8.461 8.855 -0.394 RESID 12 (G): N 109.696 109.696 106.993 2.703 RESID 12 (G): C 174.133 174.133 175.263 -1.130 RESID 12 (G): CA 43.789 43.789 44.250 -0.461 RESID 12 (G): H 8.138 8.138 7.404 0.734 RESID 13 (S): N 111.308 111.308 115.489 -4.181 RESID 13 (S): HA 4.092 4.092 4.075 0.017 RESID 13 (S): C 175.622 175.622 175.702 -0.080 RESID 13 (S): CA 60.494 60.494 60.752 -0.258 RESID 13 (S): CB 63.028 63.028 63.246 -0.218 RESID 13 (S): H 8.215 8.215 8.650 -0.435 RESID 14 (S): N 115.290 115.290 114.970 0.320 RESID 14 (S): HA 4.566 4.566 4.326 0.240 RESID 14 (S): C 173.532 173.532 174.323 -0.791 RESID 14 (S): CA 57.317 57.317 59.039 -1.722 RESID 14 (S): CB 63.230 63.230 63.282 -0.052 RESID 14 (S): H 8.213 8.213 7.967 0.246 RESID 15 (A): N 126.470 126.470 125.505 0.965 RESID 15 (A): HA 4.403 4.403 4.489 -0.086 RESID 15 (A): CA 50.464 50.464 49.264 1.200 RESID 15 (A): CB 18.229 18.229 18.514 -0.285 RESID 15 (A): H 7.308 7.308 7.474 -0.166 RESID 16 (P): HA 4.409 4.409 4.296 0.113 RESID 16 (P): C 175.627 175.627 175.408 0.219 RESID 16 (P): CA 62.392 62.392 62.023 0.369 RESID 16 (P): CB 32.137 32.137 32.758 -0.621 RESID 17 (W): N 120.228 120.228 118.564 1.664 RESID 17 (W): HA 4.318 4.318 4.678 -0.360 RESID 17 (W): C 175.951 175.951 176.185 -0.234 RESID 17 (W): CA 56.915 56.915 56.958 -0.043 RESID 17 (W): CB 29.409 29.409 30.407 -0.998 RESID 17 (W): H 8.380 8.380 8.180 0.200 RESID 18 (N): N 120.663 120.663 123.135 -2.472 RESID 18 (N): HA 5.086 5.086 5.150 -0.064 RESID 18 (N): C 174.793 174.793 174.451 0.342 RESID 18 (N): CA 51.601 51.601 52.605 -1.004 RESID 18 (N): CB 42.648 42.648 41.901 0.747 RESID 18 (N): H 9.094 9.094 8.826 0.268 RESID 19 (E): N 122.202 122.202 124.058 -1.856 RESID 19 (E): HA 4.139 4.139 4.593 -0.454 RESID 19 (E): C 176.869 176.869 176.662 0.207 RESID 19 (E): CA 58.600 58.600 56.880 1.720 RESID 19 (E): CB 29.382 29.382 29.572 -0.190 RESID 19 (E): H 9.013 9.013 9.008 0.005 RESID 20 (G): N 112.893 112.893 111.581 1.312 RESID 20 (G): C 174.878 174.878 173.239 1.639 RESID 20 (G): CA 44.995 44.995 44.740 0.255 RESID 20 (G): H 8.926 8.926 8.769 0.157 RESID 21 (G): N 110.354 110.354 108.131 2.223 RESID 21 (G): C 171.623 171.623 171.683 -0.060 RESID 21 (G): CA 44.398 44.398 45.361 -0.963 RESID 21 (G): H 8.258 8.258 7.476 0.782 RESID 22 (Q): N 117.541 117.541 117.874 -0.333 RESID 22 (Q): HA 5.677 5.677 5.185 0.492 RESID 22 (Q): C 175.957 175.957 174.464 1.493 RESID 22 (Q): CA 54.944 54.944 54.537 0.407 RESID 22 (Q): CB 31.085 31.085 32.199 -1.114 RESID 22 (Q): H 8.564 8.564 8.529 0.035 RESID 23 (W): N 127.208 127.208 123.003 4.205 RESID 23 (W): HA 5.199 5.199 5.045 0.154 RESID 23 (W): CA 54.531 54.531 54.638 -0.107 RESID 23 (W): CB 31.683 31.683 32.592 -0.909 RESID 23 (W): H 9.347 9.347 8.972 0.375 RESID 24 (E): N 123.504 123.504 121.189 2.315 RESID 24 (E): HA 5.508 5.508 5.499 0.009 RESID 24 (E): C 174.222 174.222 175.304 -1.082 RESID 24 (E): CA 55.591 55.591 55.388 0.203 RESID 24 (E): CB 30.615 30.615 32.959 -2.344 RESID 24 (E): H 9.296 9.296 8.729 0.567 RESID 25 (I): N 123.447 123.447 126.305 -2.858 RESID 25 (I): HA 3.436 3.436 3.740 -0.304 RESID 25 (I): C 175.790 175.790 174.569 1.221 RESID 25 (I): CA 59.627 59.627 60.005 -0.378 RESID 25 (I): CB 40.952 40.952 40.799 0.153 RESID 25 (I): H 8.635 8.635 8.915 -0.280 RESID 26 (G): N 111.544 111.544 113.534 -1.990 RESID 26 (G): C 172.122 172.122 174.436 -2.314 RESID 26 (G): CA 44.078 44.078 44.451 -0.373 RESID 26 (G): H 3.381 3.381 7.053 -3.672 RESID 27 (S): N 112.279 112.279 117.741 -5.462 RESID 27 (S): HA 4.876 4.876 4.571 0.305 RESID 27 (S): C 174.113 174.113 174.620 -0.507 RESID 27 (S): CA 56.954 56.954 58.614 -1.660 RESID 27 (S): CB 64.554 64.554 64.630 -0.076 RESID 27 (S): H 8.212 8.212 8.850 -0.638 RESID 28 (R): N 120.872 120.872 122.255 -1.383 RESID 28 (R): HA 4.763 4.763 4.672 0.091 RESID 28 (R): C 176.119 176.119 175.374 0.745 RESID 28 (R): CA 55.117 55.117 55.503 -0.386 RESID 28 (R): CB 31.830 31.830 32.922 -1.092 RESID 28 (R): H 7.849 7.849 8.069 -0.220 RESID 29 (S): N 118.985 118.985 118.944 0.041 RESID 29 (S): HA 4.192 4.192 4.301 -0.109 RESID 29 (S): C 174.622 174.622 174.891 -0.269 RESID 29 (S): CA 60.072 60.072 60.162 -0.090 RESID 29 (S): CB 62.876 62.876 63.356 -0.480 RESID 29 (S): H 8.892 8.892 8.749 0.143 RESID 30 (D): N 117.632 117.632 120.094 -2.462 RESID 30 (D): HA 4.618 4.618 4.609 0.009 RESID 30 (D): C 175.101 175.101 176.548 -1.447 RESID 30 (D): CA 53.052 53.052 55.357 -2.305 RESID 30 (D): CB 40.523 40.523 41.170 -0.647 RESID 30 (D): H 8.441 8.441 8.236 0.205 RESID 31 (Q): N 118.273 118.273 118.432 -0.159 RESID 31 (Q): HA 4.485 4.485 4.530 -0.045 RESID 31 (Q): C 173.453 173.453 174.360 -0.907 RESID 31 (Q): CA 54.868 54.868 54.700 0.168 RESID 31 (Q): CB 33.249 33.249 29.840 3.409 RESID 31 (Q): H 7.029 7.029 7.983 -0.954 RESID 32 (N): N 120.865 120.865 120.040 0.825 RESID 32 (N): HA 5.120 5.120 5.069 0.051 RESID 32 (N): C 175.198 175.198 174.286 0.912 RESID 32 (N): CA 51.869 51.869 51.771 0.098 RESID 32 (N): CB 39.630 39.630 40.596 -0.966 RESID 32 (N): H 8.713 8.713 8.757 -0.044 RESID 33 (V): N 122.111 122.111 119.666 2.445 RESID 33 (V): HA 3.705 3.705 4.386 -0.681 RESID 33 (V): C 174.950 174.950 175.877 -0.927 RESID 33 (V): CA 63.847 63.847 61.720 2.127 RESID 33 (V): CB 32.350 32.350 32.357 -0.007 RESID 33 (V): H 8.542 8.542 8.792 -0.250 RESID 34 (V): N 113.282 113.282 118.171 -4.889 RESID 34 (V): HA 4.645 4.645 4.753 -0.108 RESID 34 (V): C 175.574 175.574 174.642 0.932 RESID 34 (V): CA 59.974 59.974 61.496 -1.522 RESID 34 (V): CB 33.029 33.029 33.790 -0.761 RESID 34 (V): H 8.744 8.744 8.822 -0.078 RESID 35 (A): N 122.102 122.102 121.583 0.519 RESID 35 (A): HA 4.803 4.803 5.256 -0.453 RESID 35 (A): C 175.947 175.947 175.029 0.918 RESID 35 (A): CA 53.250 53.250 50.744 2.506 RESID 35 (A): CB 21.628 21.628 22.525 -0.897 RESID 35 (A): H 7.677 7.677 7.820 -0.143 RESID 36 (I): N 118.005 118.005 121.014 -3.009 RESID 36 (I): HA 4.028 4.028 4.266 -0.238 RESID 36 (I): C 173.116 173.116 173.790 -0.674 RESID 36 (I): CA 62.182 62.182 61.100 1.081 RESID 36 (I): CB 42.485 42.485 41.730 0.755 RESID 36 (I): H 8.126 8.126 8.609 -0.483 RESID 37 (N): N 125.632 125.632 126.094 -0.462 RESID 37 (N): HA 5.681 5.681 5.962 -0.281 RESID 37 (N): C 174.854 174.854 173.820 1.034 RESID 37 (N): CA 52.530 52.530 52.496 0.034 RESID 37 (N): CB 38.853 38.853 41.484 -2.631 RESID 37 (N): H 8.577 8.577 8.895 -0.318 RESID 38 (V): N 114.223 114.223 116.974 -2.751 RESID 38 (V): HA 5.203 5.203 4.961 0.242 RESID 38 (V): C 174.854 174.854 173.344 1.510 RESID 38 (V): CA 57.980 57.980 59.587 -1.607 RESID 38 (V): CB 36.044 36.044 35.896 0.148 RESID 38 (V): H 8.874 8.874 8.660 0.214 RESID 39 (E): N 118.277 118.277 121.080 -2.803 RESID 39 (E): HA 5.082 5.082 5.306 -0.224 RESID 39 (E): C 174.548 174.548 175.231 -0.683 RESID 39 (E): CA 54.993 54.993 54.033 0.960 RESID 39 (E): CB 33.578 33.578 34.597 -1.019 RESID 39 (E): H 8.761 8.761 9.281 -0.520 RESID 40 (S): N 114.960 114.960 119.011 -4.051 RESID 40 (S): HA 5.265 5.265 5.223 0.042 RESID 40 (S): C 175.783 175.783 174.663 1.120 RESID 40 (S): CA 55.880 55.880 57.286 -1.406 RESID 40 (S): CB 65.911 65.911 63.972 1.939 RESID 40 (S): H 8.500 8.500 8.578 -0.078 RESID 41 (G): N 117.567 117.567 109.630 7.937 RESID 41 (G): C 174.119 174.119 174.074 0.045 RESID 41 (G): CA 44.688 44.688 45.470 -0.782 RESID 41 (G): H 9.533 9.533 9.000 0.533 RESID 42 (D): N 122.141 122.141 123.980 -1.839 RESID 42 (D): HA 4.800 4.800 4.771 0.029 RESID 42 (D): C 176.121 176.121 175.547 0.574 RESID 42 (D): CA 52.146 52.146 54.493 -2.347 RESID 42 (D): CB 39.354 39.354 39.930 -0.576 RESID 42 (D): H 8.644 8.644 8.068 0.576 RESID 43 (D): N 116.025 116.025 121.906 -5.881 RESID 43 (D): HA 4.229 4.229 4.309 -0.080 RESID 43 (D): C 176.018 176.018 176.042 -0.024 RESID 43 (D): CA 55.249 55.249 55.258 -0.009 RESID 43 (D): CB 38.559 38.559 39.455 -0.896 RESID 43 (D): H 9.111 9.111 8.455 0.656 RESID 44 (G): N 104.263 104.263 102.255 2.008 RESID 44 (G): C 173.922 173.922 175.729 -1.807 RESID 44 (G): CA 45.301 45.301 45.487 -0.186 RESID 44 (G): H 9.063 9.063 8.753 0.310 RESID 45 (Q): N 121.691 121.691 119.996 1.695 RESID 45 (Q): HA 4.086 4.086 4.125 -0.039 RESID 45 (Q): C 176.284 176.284 175.510 0.774 RESID 45 (Q): CA 58.118 58.118 58.554 -0.436 RESID 45 (Q): CB 27.674 27.674 29.591 -1.917 RESID 45 (Q): H 7.356 7.356 8.349 -0.993 RESID 46 (T): N 111.843 111.843 115.698 -3.855 RESID 46 (T): HA 5.355 5.355 5.263 0.092 RESID 46 (T): C 174.451 174.451 173.003 1.448 RESID 46 (T): CA 59.644 59.644 62.236 -2.592 RESID 46 (T): CB 72.714 72.714 70.903 1.811 RESID 46 (T): H 10.123 10.123 7.475 2.648 RESID 47 (L): N 119.302 119.302 127.495 -8.193 RESID 47 (L): HA 4.807 4.807 5.088 -0.281 RESID 47 (L): C 175.487 175.487 174.874 0.613 RESID 47 (L): CA 53.070 53.070 53.672 -0.602 RESID 47 (L): CB 48.003 48.003 44.823 3.180 RESID 47 (L): H 8.364 8.364 8.994 -0.630 RESID 48 (N): N 116.844 116.844 118.637 -1.793 RESID 48 (N): HA 5.729 5.729 6.127 -0.398 RESID 48 (N): C 174.460 174.460 174.937 -0.477 RESID 48 (N): CA 52.739 52.739 51.166 1.573 RESID 48 (N): CB 43.413 43.413 42.274 1.139 RESID 48 (N): H 8.748 8.748 9.099 -0.351 RESID 49 (G): N 109.417 109.417 106.806 2.611 RESID 49 (G): C 172.126 172.126 172.272 -0.146 RESID 49 (G): CA 46.491 46.491 46.294 0.197 RESID 49 (G): H 8.744 8.744 8.889 -0.145 RESID 50 (T): N 119.162 119.162 113.928 5.234 RESID 50 (T): HA 5.556 5.556 5.709 -0.153 RESID 50 (T): C 171.790 171.790 173.027 -1.237 RESID 50 (T): CA 59.371 59.371 59.974 -0.603 RESID 50 (T): CB 72.799 72.799 72.400 0.399 RESID 50 (T): H 8.799 8.799 9.013 -0.214 RESID 51 (M): N 115.232 115.232 123.132 -7.900 RESID 51 (M): HA 4.886 4.886 4.895 -0.009 RESID 51 (M): C 172.708 172.708 173.752 -1.044 RESID 51 (M): CA 54.722 54.722 53.974 0.748 RESID 51 (M): CB 34.557 34.557 37.371 -2.814 RESID 51 (M): H 9.062 9.062 9.058 0.004 RESID 52 (T): N 113.697 113.697 121.910 -8.213 RESID 52 (T): HA 4.682 4.682 5.081 -0.399 RESID 52 (T): C 173.952 173.952 173.806 0.146 RESID 52 (T): CA 61.395 61.395 61.264 0.131 RESID 52 (T): CB 71.734 71.734 70.964 0.770 RESID 52 (T): H 8.685 8.685 8.838 -0.153 RESID 53 (Y): N 129.086 129.086 125.752 3.334 RESID 53 (Y): HA 4.800 4.800 4.828 -0.028 RESID 53 (Y): C 175.214 175.214 176.193 -0.979 RESID 53 (Y): CA 58.881 58.881 58.306 0.575 RESID 53 (Y): CB 40.512 40.512 39.685 0.827 RESID 53 (Y): H 10.112 10.112 8.550 1.562 RESID 54 (A): N 119.947 119.947 123.572 -3.625 RESID 54 (A): HA 4.002 4.002 4.272 -0.270 RESID 54 (A): C 178.285 178.285 177.831 0.454 RESID 54 (A): CA 53.971 53.971 53.429 0.542 RESID 54 (A): CB 18.717 18.717 18.243 0.474 RESID 54 (A): H 8.704 8.704 8.661 0.043 RESID 55 (G): N 110.940 110.940 111.460 -0.520 RESID 55 (G): C 173.903 173.903 174.262 -0.359 RESID 55 (G): CA 45.016 45.016 45.367 -0.351 RESID 55 (G): H 8.745 8.745 8.604 0.141 RESID 56 (E): N 120.073 120.073 120.030 0.043 RESID 56 (E): HA 4.709 4.709 4.819 -0.110 RESID 56 (E): C 175.906 175.906 176.187 -0.281 RESID 56 (E): CA 54.423 54.423 54.940 -0.517 RESID 56 (E): CB 32.824 32.824 32.517 0.307 RESID 56 (E): H 8.039 8.039 8.113 -0.074 RESID 57 (G): N 105.298 105.298 107.594 -2.296 RESID 57 (G): CA 43.802 43.802 43.494 0.308 RESID 57 (G): H 7.937 7.937 8.275 -0.338 RESID 58 (P): HA 4.934 4.934 4.798 0.136 RESID 58 (P): C 177.785 177.785 176.420 1.365 RESID 58 (P): CA 63.132 63.132 62.802 0.330 RESID 58 (P): CB 31.840 31.840 32.439 -0.599 RESID 59 (I): N 117.386 117.386 116.860 0.526 RESID 59 (I): HA 4.988 4.988 4.743 0.245 RESID 59 (I): C 175.688 175.688 174.805 0.883 RESID 59 (I): CA 59.543 59.543 58.884 0.659 RESID 59 (I): CB 42.288 42.288 41.741 0.547 RESID 59 (I): H 9.600 9.600 8.734 0.866 RESID 60 (G): N 107.164 107.164 106.954 0.210 RESID 60 (G): C 173.787 173.787 172.561 1.226 RESID 60 (G): CA 46.235 46.235 44.451 1.784 RESID 60 (G): H 8.957 8.957 8.808 0.149 RESID 61 (F): N 124.597 124.597 126.147 -1.550 RESID 61 (F): HA 5.223 5.223 5.187 0.036 RESID 61 (F): C 173.126 173.126 173.385 -0.259 RESID 61 (F): CA 56.861 56.861 56.584 0.278 RESID 61 (F): CB 43.217 43.217 43.402 -0.185 RESID 61 (F): H 8.788 8.788 9.266 -0.478 RESID 62 (R): N 129.706 129.706 127.726 1.980 RESID 62 (R): HA 5.132 5.132 5.415 -0.283 RESID 62 (R): C 172.456 172.456 173.084 -0.628 RESID 62 (R): CA 54.954 54.954 54.026 0.928 RESID 62 (R): CB 32.870 32.870 34.332 -1.462 RESID 62 (R): H 8.405 8.405 8.360 0.045 RESID 63 (A): N 122.744 122.744 128.886 -6.142 RESID 63 (A): HA 5.345 5.345 5.435 -0.090 RESID 63 (A): C 176.120 176.120 175.637 0.483 RESID 63 (A): CA 49.919 49.919 50.040 -0.121 RESID 63 (A): CB 24.773 24.773 23.088 1.685 RESID 63 (A): H 8.628 8.628 8.948 -0.320 RESID 64 (T): N 116.855 116.855 117.365 -0.510 RESID 64 (T): HA 4.848 4.848 5.365 -0.517 RESID 64 (T): C 172.957 172.957 173.481 -0.524 RESID 64 (T): CA 61.211 61.211 61.016 0.195 RESID 64 (T): CB 71.064 71.064 71.935 -0.871 RESID 64 (T): H 8.315 8.315 8.579 -0.264 RESID 65 (L): N 129.360 129.360 128.601 0.759 RESID 65 (L): HA 3.362 3.362 3.849 -0.487 RESID 65 (L): C 176.459 176.459 176.500 -0.041 RESID 65 (L): CA 55.687 55.687 54.815 0.872 RESID 65 (L): CB 41.711 41.711 41.910 -0.199 RESID 65 (L): H 8.877 8.877 8.643 0.234 RESID 66 (L): N 128.683 128.683 127.729 0.954 RESID 66 (L): HA 4.376 4.376 4.134 0.242 RESID 66 (L): C 177.621 177.621 177.750 -0.129 RESID 66 (L): CA 54.700 54.700 56.162 -1.462 RESID 66 (L): CB 42.302 42.302 41.890 0.412 RESID 66 (L): H 9.320 9.320 9.010 0.310 RESID 67 (G): N 105.361 105.361 103.602 1.759 RESID 67 (G): C 173.618 173.618 174.012 -0.394 RESID 67 (G): CA 43.367 43.367 44.917 -1.550 RESID 67 (G): H 6.639 6.639 7.995 -1.356 RESID 68 (N): N 121.848 121.848 120.069 1.779 RESID 68 (N): HA 4.331 4.331 4.894 -0.563 RESID 68 (N): C 174.316 174.316 174.669 -0.353 RESID 68 (N): CA 54.552 54.552 52.553 1.999 RESID 68 (N): CB 37.165 37.165 39.582 -2.417 RESID 68 (N): H 9.236 9.236 7.955 1.281 RESID 69 (N): N 109.509 109.509 116.540 -7.031 RESID 69 (N): HA 4.080 4.080 4.439 -0.359 RESID 69 (N): C 171.456 171.456 173.651 -2.195 RESID 69 (N): CA 55.750 55.750 54.881 0.869 RESID 69 (N): CB 37.306 37.306 37.823 -0.517 RESID 69 (N): H 8.651 8.651 8.507 0.144 RESID 70 (S): N 113.479 113.479 113.170 0.309 RESID 70 (S): HA 5.437 5.437 5.172 0.265 RESID 70 (S): C 173.750 173.750 173.599 0.151 RESID 70 (S): CA 57.139 57.139 58.564 -1.425 RESID 70 (S): CB 63.818 63.818 64.181 -0.364 RESID 70 (S): H 7.693 7.693 7.521 0.172 RESID 71 (Y): N 123.132 123.132 123.715 -0.583 RESID 71 (Y): HA 5.143 5.143 5.161 -0.018 RESID 71 (Y): CA 56.648 56.648 56.573 0.075 RESID 71 (Y): CB 42.445 42.445 42.332 0.113 RESID 71 (Y): H 9.326 9.326 9.601 -0.275 RESID 72 (E): N 122.396 122.396 123.299 -0.903 RESID 72 (E): HA 4.806 4.806 4.865 -0.059 RESID 72 (E): C 175.698 175.698 175.248 0.450 RESID 72 (E): CA 55.167 55.167 55.172 -0.005 RESID 72 (E): CB 30.184 30.184 31.477 -1.293 RESID 72 (E): H 8.624 8.624 9.079 -0.455 RESID 73 (V): N 128.513 128.513 128.010 0.503 RESID 73 (V): HA 4.199 4.199 4.239 -0.040 RESID 73 (V): C 175.369 175.369 174.421 0.948 RESID 73 (V): CA 61.480 61.480 61.023 0.457 RESID 73 (V): CB 33.333 33.333 33.090 0.243 RESID 73 (V): H 8.564 8.564 9.013 -0.449 RESID 74 (E): N 124.842 124.842 126.718 -1.876 RESID 74 (E): HA 5.087 5.087 5.019 0.068 RESID 74 (E): C 174.415 174.415 174.816 -0.401 RESID 74 (E): CA 54.337 54.337 54.792 -0.455 RESID 74 (E): CB 35.157 35.157 33.026 2.131 RESID 74 (E): H 9.011 9.011 8.938 0.073 RESID 75 (N): N 116.136 116.136 122.682 -6.546 RESID 75 (N): HA 6.139 6.139 5.449 0.690 RESID 75 (N): C 172.703 172.703 174.051 -1.348 RESID 75 (N): CA 51.825 51.825 51.872 -0.047 RESID 75 (N): CB 45.896 45.896 41.570 4.326 RESID 75 (N): H 9.424 9.424 8.906 0.518 RESID 76 (Q): N 120.762 120.762 122.161 -1.399 RESID 76 (Q): HA 4.040 4.040 4.476 -0.436 RESID 76 (Q): C 173.113 173.113 173.973 -0.860 RESID 76 (Q): CA 54.223 54.223 53.949 0.274 RESID 76 (Q): CB 30.348 30.348 31.652 -1.304 RESID 76 (Q): H 7.106 7.106 8.848 -1.742 RESID 77 (W): N 125.598 125.598 124.893 0.705 RESID 77 (W): HA 5.152 5.152 5.056 0.096 RESID 77 (W): C 175.502 175.502 175.616 -0.114 RESID 77 (W): CA 55.764 55.764 55.391 0.373 RESID 77 (W): CB 29.999 29.999 29.146 0.853 RESID 77 (W): H 8.181 8.181 7.914 0.267 RESID 78 (G): N 107.901 107.901 112.657 -4.756 RESID 78 (G): C 174.611 174.611 173.207 1.404 RESID 78 (G): CA 44.902 44.902 44.511 0.391 RESID 78 (G): H 8.778 8.778 7.638 1.140 RESID 79 (G): N 109.844 109.844 106.879 2.965 RESID 79 (G): C 173.782 173.782 175.093 -1.311 RESID 79 (G): CA 43.793 43.793 44.318 -0.525 RESID 79 (G): H 8.198 8.198 8.164 0.034 RESID 80 (D): N 115.837 115.837 118.091 -2.254 RESID 80 (D): HA 4.241 4.241 4.586 -0.345 RESID 80 (D): C 177.285 177.285 176.660 0.625 RESID 80 (D): CA 56.183 56.183 54.921 1.262 RESID 80 (D): CB 40.523 40.523 41.080 -0.557 RESID 80 (D): H 8.132 8.132 8.364 -0.232 RESID 81 (S): N 112.690 112.690 113.348 -0.658 RESID 81 (S): HA 4.513 4.513 4.440 0.073 RESID 81 (S): C 173.684 173.684 174.152 -0.468 RESID 81 (S): CA 57.232 57.232 57.793 -0.561 RESID 81 (S): CB 63.170 63.170 63.480 -0.310 RESID 81 (S): H 8.179 8.179 7.800 0.379 RESID 82 (A): N 126.310 126.310 125.884 0.426 RESID 82 (A): HA 4.403 4.403 4.398 0.005 RESID 82 (A): CA 50.466 50.466 50.289 0.177 RESID 82 (A): CB 18.198 18.198 18.189 0.009 RESID 82 (A): H 7.274 7.274 7.025 0.249 RESID 83 (P): HA 4.373 4.373 4.200 0.173 RESID 83 (P): C 175.378 175.378 175.138 0.240 RESID 83 (P): CA 62.327 62.327 62.372 -0.045 RESID 83 (P): CB 32.164 32.164 32.467 -0.303 RESID 84 (W): N 120.106 120.106 119.076 1.030 RESID 84 (W): HA 4.271 4.271 4.482 -0.211 RESID 84 (W): C 176.358 176.358 175.845 0.513 RESID 84 (W): CA 56.946 56.946 56.593 0.353 RESID 84 (W): CB 29.716 29.716 31.049 -1.333 RESID 84 (W): H 8.329 8.329 8.180 0.149 RESID 85 (H): N 118.543 118.543 121.849 -3.306 RESID 85 (H): HA 4.918 4.918 4.956 -0.038 RESID 85 (H): C 174.950 174.950 174.370 0.580 RESID 85 (H): CA 53.469 53.469 54.804 -1.335 RESID 85 (H): CB 31.673 31.673 34.011 -2.338 RESID 85 (H): H 9.204 9.204 8.835 0.369 RESID 86 (S): N 117.803 117.803 115.964 1.839 RESID 86 (S): HA 4.412 4.412 4.334 0.078 RESID 86 (S): C 175.691 175.691 175.014 0.677 RESID 86 (S): CA 60.257 60.257 58.772 1.485 RESID 86 (S): CB 63.015 63.015 64.279 -1.264 RESID 86 (S): H 9.168 9.168 8.656 0.512 RESID 87 (G): N 115.773 115.773 110.520 5.253 RESID 87 (G): C 174.288 174.288 173.901 0.387 RESID 87 (G): CA 44.701 44.701 44.870 -0.169 RESID 87 (G): H 9.284 9.284 9.045 0.239 RESID 88 (G): N 109.162 109.162 107.831 1.331 RESID 88 (G): C 171.120 171.120 171.587 -0.467 RESID 88 (G): CA 44.594 44.594 45.176 -0.582 RESID 88 (G): H 8.054 8.054 7.995 0.059 RESID 89 (N): N 117.048 117.048 119.532 -2.484 RESID 89 (N): HA 6.038 6.038 5.691 0.347 RESID 89 (N): C 175.287 175.287 174.831 0.456 RESID 89 (N): CA 51.865 51.865 53.220 -1.355 RESID 89 (N): CB 39.605 39.605 40.576 -0.971 RESID 89 (N): H 8.516 8.516 8.736 -0.220 RESID 90 (W): N 125.844 125.844 124.231 1.613 RESID 90 (W): HA 5.253 5.253 5.092 0.161 RESID 90 (W): C 175.278 175.278 174.813 0.465 RESID 90 (W): CA 54.268 54.268 54.239 0.030 RESID 90 (W): CB 31.958 31.958 32.147 -0.189 RESID 90 (W): H 9.282 9.282 9.493 -0.211 RESID 91 (I): N 123.134 123.134 121.142 1.992 RESID 91 (I): HA 5.446 5.446 4.775 0.671 RESID 91 (I): C 175.489 175.489 175.154 0.335 RESID 91 (I): CA 60.826 60.826 59.971 0.855 RESID 91 (I): CB 39.676 39.676 37.579 2.097 RESID 91 (I): H 9.318 9.318 8.761 0.557 RESID 92 (L): N 123.452 123.452 128.948 -5.496 RESID 92 (L): HA 3.942 3.942 3.766 0.176 RESID 92 (L): C 173.620 173.620 174.388 -0.768 RESID 92 (L): CA 52.256 52.256 53.667 -1.411 RESID 92 (L): CB 43.508 43.508 41.543 1.965 RESID 92 (L): H 8.463 8.463 9.058 -0.595 RESID 93 (G): N 103.987 103.987 108.019 -4.032 RESID 93 (G): C 172.284 172.284 174.594 -2.310 RESID 93 (G): CA 43.500 43.500 45.650 -2.150 RESID 93 (G): H 2.937 2.937 7.414 -4.477 RESID 94 (S): N 110.274 110.274 119.217 -8.943 RESID 94 (S): HA 4.711 4.711 4.755 -0.044 RESID 94 (S): C 174.784 174.784 175.819 -1.035 RESID 94 (S): CA 56.555 56.555 58.936 -2.381 RESID 94 (S): CB 65.051 65.051 64.690 0.361 RESID 94 (S): H 7.919 7.919 9.266 -1.347 RESID 95 (R): N 123.020 123.020 120.978 2.042 RESID 95 (R): HA 4.672 4.672 4.355 0.317 RESID 95 (R): C 176.120 176.120 176.014 0.106 RESID 95 (R): CA 55.374 55.374 55.904 -0.529 RESID 95 (R): CB 31.848 31.848 29.277 2.571 RESID 95 (R): H 9.148 9.148 8.196 0.952 RESID 96 (E): N 120.357 120.357 119.096 1.261 RESID 96 (E): HA 4.282 4.282 3.955 0.327 RESID 96 (E): C 176.278 176.278 175.909 0.369 RESID 96 (E): CA 56.530 56.530 59.106 -2.576 RESID 96 (E): CB 30.153 30.153 28.021 2.132 RESID 96 (E): H 8.610 8.610 8.266 0.344 RESID 97 (N): N 117.678 117.678 119.158 -1.480 RESID 97 (N): HA 4.612 4.612 4.805 -0.193 RESID 97 (N): C 173.949 173.949 174.235 -0.286 RESID 97 (N): CA 53.015 53.015 53.631 -0.616 RESID 97 (N): CB 38.166 38.166 39.144 -0.978 RESID 97 (N): H 8.533 8.533 8.220 0.313 RESID 98 (Q): N 118.592 118.592 119.705 -1.113 RESID 98 (Q): HA 4.360 4.360 4.504 -0.144 RESID 98 (Q): C 173.116 173.116 173.874 -0.758 RESID 98 (Q): CA 55.628 55.628 54.987 0.641 RESID 98 (Q): CB 30.869 30.869 30.796 0.073 RESID 98 (Q): H 7.663 7.663 7.774 -0.112 RESID 99 (N): N 122.855 122.855 122.667 0.188 RESID 99 (N): HA 5.135 5.135 4.998 0.137 RESID 99 (N): C 175.287 175.287 175.073 0.214 RESID 99 (N): CA 52.990 52.990 53.096 -0.106 RESID 99 (N): CB 40.491 40.491 40.681 -0.190 RESID 99 (N): H 8.759 8.759 8.672 0.087 RESID 100 (V): N 121.385 121.385 119.998 1.387 RESID 100 (V): HA 3.748 3.748 3.583 0.165 RESID 100 (V): C 174.956 174.956 176.250 -1.294 RESID 100 (V): CA 63.843 63.843 63.864 -0.021 RESID 100 (V): CB 32.443 32.443 31.396 1.046 RESID 100 (V): H 8.717 8.717 7.897 0.820 RESID 101 (V): N 112.736 112.736 121.277 -8.541 RESID 101 (V): HA 4.645 4.645 4.385 0.260 RESID 101 (V): C 175.577 175.577 174.514 1.063 RESID 101 (V): CA 59.963 59.963 61.149 -1.186 RESID 101 (V): CB 33.041 33.041 33.449 -0.408 RESID 101 (V): H 8.802 8.802 8.789 0.013 RESID 102 (A): N 122.104 122.104 120.207 1.897 RESID 102 (A): HA 4.807 4.807 5.030 -0.223 RESID 102 (A): C 176.046 176.046 174.879 1.167 RESID 102 (A): CA 53.254 53.254 51.330 1.924 RESID 102 (A): CB 21.625 21.625 22.094 -0.469 RESID 102 (A): H 7.677 7.677 7.655 0.022 RESID 103 (I): N 118.218 118.218 120.947 -2.729 RESID 103 (I): HA 4.027 4.027 4.306 -0.279 RESID 103 (I): C 173.118 173.118 173.816 -0.698 RESID 103 (I): CA 62.227 62.227 60.676 1.551 RESID 103 (I): CB 42.471 42.471 41.649 0.822 RESID 103 (I): H 8.102 8.102 8.404 -0.302 RESID 104 (N): N 125.938 125.938 126.587 -0.649 RESID 104 (N): HA 5.686 5.686 5.299 0.387 RESID 104 (N): C 174.870 174.870 173.545 1.325 RESID 104 (N): CA 52.553 52.553 52.441 0.112 RESID 104 (N): CB 38.852 38.852 40.388 -1.536 RESID 104 (N): H 8.668 8.668 8.752 -0.084 RESID 105 (V): N 114.631 114.631 120.067 -5.436 RESID 105 (V): HA 5.205 5.205 4.934 0.271 RESID 105 (V): C 174.788 174.788 173.857 0.931 RESID 105 (V): CA 57.979 57.979 60.417 -2.438 RESID 105 (V): CB 36.040 36.040 35.244 0.796 RESID 105 (V): H 8.933 8.933 8.791 0.142 RESID 106 (E): N 118.347 118.347 127.235 -8.888 RESID 106 (E): HA 5.080 5.080 5.029 0.051 RESID 106 (E): C 174.777 174.777 175.225 -0.448 RESID 106 (E): CA 54.967 54.967 55.383 -0.416 RESID 106 (E): CB 33.643 33.643 31.458 2.185 RESID 106 (E): H 8.814 8.814 8.468 0.346 RESID 107 (S): N 115.335 115.335 118.328 -2.993 RESID 107 (S): HA 5.266 5.266 4.782 0.484 RESID 107 (S): C 175.787 175.787 172.554 3.233 RESID 107 (S): CA 55.888 55.888 57.944 -2.056 RESID 107 (S): CB 65.921 65.921 66.788 -0.867 RESID 107 (S): H 8.576 8.576 9.119 -0.543 RESID 108 (G): N 117.567 117.567 108.660 8.907 RESID 108 (G): C 173.959 173.959 173.939 0.020 RESID 108 (G): CA 44.677 44.677 44.924 -0.247 RESID 108 (G): H 9.532 9.532 8.463 1.069 RESID 109 (D): N 122.108 122.108 122.545 -0.437 RESID 109 (D): HA 4.801 4.801 4.580 0.221 RESID 109 (D): C 176.203 176.203 176.527 -0.324 RESID 109 (D): CA 52.134 52.134 56.081 -3.947 RESID 109 (D): CB 39.342 39.342 41.230 -1.888 RESID 109 (D): H 8.605 8.605 8.796 -0.191 RESID 110 (D): N 116.197 116.197 117.803 -1.606 RESID 110 (D): HA 4.222 4.222 4.720 -0.498 RESID 110 (D): C 175.951 175.951 175.679 0.272 RESID 110 (D): CA 55.198 55.198 53.420 1.778 RESID 110 (D): CB 38.630 38.630 41.273 -2.643 RESID 110 (D): H 9.087 9.087 7.971 1.116 RESID 111 (G): N 103.841 103.841 107.065 -3.224 RESID 111 (G): C 173.924 173.924 175.111 -1.187 RESID 111 (G): CA 45.163 45.163 45.627 -0.465 RESID 111 (G): H 8.930 8.930 8.177 0.753 RESID 112 (Q): N 121.626 121.626 117.714 3.912 RESID 112 (Q): HA 4.070 4.070 4.231 -0.161 RESID 112 (Q): C 176.431 176.431 175.635 0.796 RESID 112 (Q): CA 58.273 58.273 58.090 0.183 RESID 112 (Q): CB 27.693 27.693 29.364 -1.671 RESID 112 (Q): H 7.351 7.351 8.191 -0.840 RESID 113 (T): N 112.322 112.322 106.819 5.503 RESID 113 (T): HA 5.331 5.331 5.085 0.246 RESID 113 (T): C 174.452 174.452 173.255 1.197 RESID 113 (T): CA 59.739 59.739 59.900 -0.161 RESID 113 (T): CB 71.773 71.773 71.768 0.005 RESID 113 (T): H 10.053 10.053 7.560 2.493 RESID 114 (L): N 122.083 122.083 122.409 -0.326 RESID 114 (L): HA 4.581 4.581 4.671 -0.090 RESID 114 (L): C 175.113 175.113 174.878 0.235 RESID 114 (L): CA 52.905 52.905 54.073 -1.168 RESID 114 (L): CB 47.033 47.033 45.118 1.915 RESID 114 (L): H 8.978 8.978 8.871 0.107 RESID 115 (N): N 118.846 118.846 120.255 -1.409 RESID 115 (N): HA 5.770 5.770 5.910 -0.140 RESID 115 (N): C 174.788 174.788 174.885 -0.097 RESID 115 (N): CA 52.342 52.342 52.009 0.333 RESID 115 (N): CB 43.414 43.414 43.313 0.101 RESID 115 (N): H 8.837 8.837 8.727 0.110 RESID 116 (G): N 109.661 109.661 108.604 1.057 RESID 116 (G): C 172.452 172.452 172.457 -0.005 RESID 116 (G): CA 46.471 46.471 46.310 0.161 RESID 116 (G): H 8.625 8.625 9.043 -0.418 RESID 117 (T): N 120.009 120.009 114.404 5.605 RESID 117 (T): HA 5.556 5.556 5.734 -0.178 RESID 117 (T): C 171.619 171.619 173.269 -1.650 RESID 117 (T): CA 59.373 59.373 60.228 -0.855 RESID 117 (T): CB 72.777 72.777 72.790 -0.013 RESID 117 (T): H 8.911 8.911 8.978 -0.067 RESID 118 (M): N 115.550 115.550 118.100 -2.550 RESID 118 (M): HA 4.889 4.889 5.271 -0.382 RESID 118 (M): C 172.707 172.707 174.496 -1.789 RESID 118 (M): CA 54.714 54.714 54.698 0.016 RESID 118 (M): CB 33.663 33.663 37.388 -3.725 RESID 118 (M): H 9.159 9.159 9.412 -0.253 RESID 119 (T): N 113.716 113.716 117.841 -4.125 RESID 119 (T): HA 4.682 4.682 4.897 -0.215 RESID 119 (T): C 173.952 173.952 173.282 0.670 RESID 119 (T): CA 61.395 61.395 61.615 -0.220 RESID 119 (T): CB 71.746 71.746 71.308 0.438 RESID 119 (T): H 8.685 8.685 8.836 -0.151 RESID 120 (Y): N 129.153 129.153 126.377 2.776 RESID 120 (Y): HA 4.800 4.800 5.056 -0.256 RESID 120 (Y): C 175.214 175.214 175.552 -0.338 RESID 120 (Y): CA 58.877 58.877 57.362 1.514 RESID 120 (Y): CB 40.502 40.502 41.670 -1.168 RESID 120 (Y): H 10.107 10.107 8.731 1.376 RESID 121 (A): N 119.947 119.947 125.721 -5.774 RESID 121 (A): HA 4.004 4.004 4.332 -0.328 RESID 121 (A): C 178.456 178.456 177.394 1.062 RESID 121 (A): CA 53.956 53.956 53.786 0.170 RESID 121 (A): CB 18.710 18.710 19.300 -0.590 RESID 121 (A): H 8.704 8.704 8.293 0.411 RESID 122 (G): N 111.186 111.186 110.825 0.361 RESID 122 (G): C 173.949 173.949 174.202 -0.253 RESID 122 (G): CA 45.002 45.002 45.625 -0.623 RESID 122 (G): H 8.792 8.792 8.575 0.217 RESID 123 (E): N 120.099 120.099 119.489 0.610 RESID 123 (E): HA 4.705 4.705 4.631 0.074 RESID 123 (E): C 175.912 175.912 175.446 0.466 RESID 123 (E): CA 54.414 54.414 54.804 -0.390 RESID 123 (E): CB 32.784 32.784 32.497 0.287 RESID 123 (E): H 8.072 8.072 7.877 0.195 RESID 124 (G): N 105.303 105.303 108.205 -2.902 RESID 124 (G): CA 43.802 43.802 43.705 0.097 RESID 124 (G): H 7.939 7.939 8.440 -0.501 RESID 125 (P): HA 4.935 4.935 4.980 -0.045 RESID 125 (P): C 177.788 177.788 176.527 1.261 RESID 125 (P): CA 63.131 63.131 62.868 0.263 RESID 125 (P): CB 31.859 31.859 32.571 -0.712 RESID 126 (I): N 117.387 117.387 116.812 0.575 RESID 126 (I): HA 4.899 4.899 4.674 0.225 RESID 126 (I): C 175.625 175.625 175.122 0.503 RESID 126 (I): CA 59.453 59.453 59.092 0.361 RESID 126 (I): CB 42.548 42.548 41.046 1.502 RESID 126 (I): H 9.599 9.599 8.924 0.675 RESID 127 (G): N 106.753 106.753 107.557 -0.804 RESID 127 (G): C 173.627 173.627 172.819 0.808 RESID 127 (G): CA 46.283 46.283 44.830 1.453 RESID 127 (G): H 8.840 8.840 8.581 0.259 RESID 128 (F): N 124.826 124.826 126.774 -1.948 RESID 128 (F): HA 4.944 4.944 5.156 -0.212 RESID 128 (F): C 173.087 173.087 173.475 -0.388 RESID 128 (F): CA 57.009 57.009 56.850 0.159 RESID 128 (F): CB 43.160 43.160 43.084 0.076 RESID 128 (F): H 8.924 8.924 9.240 -0.316 RESID 129 (K): N 131.518 131.518 128.921 2.597 RESID 129 (K): HA 4.883 4.883 4.944 -0.062 RESID 129 (K): C 173.863 173.863 173.905 -0.042 RESID 129 (K): CA 55.735 55.735 54.989 0.746 RESID 129 (K): CB 34.721 34.721 35.718 -0.997 RESID 129 (K): H 8.201 8.201 8.310 -0.109 RESID 130 (G): N 114.030 114.030 113.293 0.737 RESID 130 (G): C 171.951 171.951 172.381 -0.430 RESID 130 (G): CA 43.787 43.787 44.112 -0.325 RESID 130 (G): H 9.325 9.325 8.974 0.351 RESID 131 (T): N 120.583 120.583 118.878 1.705 RESID 131 (T): HA 4.939 4.939 5.049 -0.110 RESID 131 (T): C 173.118 173.118 174.267 -1.149 RESID 131 (T): CA 61.266 61.266 61.382 -0.116 RESID 131 (T): CB 70.392 70.392 72.733 -2.341 RESID 131 (T): H 8.916 8.916 8.495 0.421 RESID 132 (L): N 130.774 130.774 127.194 3.580 RESID 132 (L): HA 3.500 3.500 3.995 -0.495 RESID 132 (L): C 176.574 176.574 177.526 -0.952 RESID 132 (L): CA 56.187 56.187 56.111 0.076 RESID 132 (L): CB 42.447 42.447 41.866 0.581 RESID 132 (L): H 8.527 8.527 8.744 -0.217 N HA C CA CB H RESID 4 (Y): -3.582 -0.044 0.848 0.219 -0.709 -0.434 RESID 5 (N): 0.713 0.215 1.065 -0.729 -1.209 -0.404 RESID 6 (V): 3.846 -0.050 0.376 0.225 -0.060 0.103 RESID 7 (E): -2.391 -0.023 -0.542 -0.783 1.538 -0.245 RESID 8 (N): -5.045 0.199 -1.206 -0.721 2.811 0.019 RESID 9 (Q): -2.506 -0.301 -0.406 0.006 -0.287 -1.528 RESID 10 (W): 3.338 -0.067 -0.406 -0.045 -1.447 0.557 RESID 11 (G): -2.839 ----- 0.905 0.037 ----- -0.394 RESID 12 (G): 2.703 ----- -1.130 -0.461 ----- 0.734 RESID 13 (S): -4.181 0.017 -0.080 -0.258 -0.218 -0.435 RESID 14 (S): 0.320 0.240 -0.791 -1.722 -0.052 0.246 RESID 15 (A): 0.965 -0.086 ----- 1.200 -0.285 -0.166 RESID 16 (P): ----- 0.113 0.219 0.369 -0.621 ----- RESID 17 (W): 1.664 -0.360 -0.234 -0.043 -0.998 0.200 RESID 18 (N): -2.472 -0.064 0.342 -1.004 0.747 0.268 RESID 19 (E): -1.856 -0.454 0.207 1.720 -0.190 0.005 RESID 20 (G): 1.312 ----- 1.639 0.255 ----- 0.157 RESID 21 (G): 2.223 ----- -0.060 -0.963 ----- 0.782 RESID 22 (Q): -0.333 0.492 1.493 0.407 -1.114 0.035 RESID 23 (W): 4.205 0.154 ----- -0.107 -0.909 0.375 RESID 24 (E): 2.315 0.009 -1.082 0.203 -2.344 0.567 RESID 25 (I): -2.858 -0.304 1.221 -0.378 0.153 -0.280 RESID 26 (G): -1.990 ----- -2.314 -0.373 ----- -3.672 RESID 27 (S): -5.462 0.305 -0.507 -1.660 -0.076 -0.638 RESID 28 (R): -1.383 0.091 0.745 -0.386 -1.092 -0.220 RESID 29 (S): 0.041 -0.109 -0.269 -0.090 -0.480 0.143 RESID 30 (D): -2.462 0.009 -1.447 -2.305 -0.647 0.205 RESID 31 (Q): -0.159 -0.045 -0.907 0.168 3.409 -0.954 RESID 32 (N): 0.825 0.051 0.912 0.098 -0.966 -0.044 RESID 33 (V): 2.445 -0.681 -0.927 2.127 -0.007 -0.250 RESID 34 (V): -4.889 -0.108 0.932 -1.522 -0.761 -0.078 RESID 35 (A): 0.519 -0.453 0.918 2.506 -0.897 -0.143 RESID 36 (I): -3.009 -0.238 -0.674 1.081 0.755 -0.483 RESID 37 (N): -0.462 -0.281 1.034 0.034 -2.631 -0.318 RESID 38 (V): -2.751 0.242 1.510 -1.607 0.148 0.214 RESID 39 (E): -2.803 -0.224 -0.683 0.960 -1.019 -0.520 RESID 40 (S): -4.051 0.042 1.120 -1.406 1.939 -0.078 RESID 41 (G): 7.937 ----- 0.045 -0.782 ----- 0.533 RESID 42 (D): -1.839 0.029 0.574 -2.347 -0.576 0.576 RESID 43 (D): -5.881 -0.080 -0.024 -0.009 -0.896 0.656 RESID 44 (G): 2.008 ----- -1.807 -0.186 ----- 0.310 RESID 45 (Q): 1.695 -0.039 0.774 -0.436 -1.917 -0.993 RESID 46 (T): -3.855 0.092 1.448 -2.592 1.811 2.648 RESID 47 (L): -8.193 -0.281 0.613 -0.602 3.180 -0.630 RESID 48 (N): -1.793 -0.398 -0.477 1.573 1.139 -0.351 RESID 49 (G): 2.611 ----- -0.146 0.197 ----- -0.145 RESID 50 (T): 5.234 -0.153 -1.237 -0.603 0.399 -0.214 RESID 51 (M): -7.900 -0.009 -1.044 0.748 -2.814 0.004 RESID 52 (T): -8.213 -0.399 0.146 0.131 0.770 -0.153 RESID 53 (Y): 3.334 -0.028 -0.979 0.575 0.827 1.562 RESID 54 (A): -3.625 -0.270 0.454 0.542 0.474 0.043 RESID 55 (G): -0.520 ----- -0.359 -0.351 ----- 0.141 RESID 56 (E): 0.043 -0.110 -0.281 -0.517 0.307 -0.074 RESID 57 (G): -2.296 ----- ----- 0.308 ----- -0.338 RESID 58 (P): ----- 0.136 1.365 0.330 -0.599 ----- RESID 59 (I): 0.526 0.245 0.883 0.659 0.547 0.866 RESID 60 (G): 0.210 ----- 1.226 1.784 ----- 0.149 RESID 61 (F): -1.550 0.036 -0.259 0.278 -0.185 -0.478 RESID 62 (R): 1.980 -0.283 -0.628 0.928 -1.462 0.045 RESID 63 (A): -6.142 -0.090 0.483 -0.121 1.685 -0.320 RESID 64 (T): -0.510 -0.517 -0.524 0.195 -0.871 -0.264 RESID 65 (L): 0.759 -0.487 -0.041 0.872 -0.199 0.234 RESID 66 (L): 0.954 0.242 -0.129 -1.462 0.412 0.310 RESID 67 (G): 1.759 ----- -0.394 -1.550 ----- -1.356 RESID 68 (N): 1.779 -0.563 -0.353 1.999 -2.417 1.281 RESID 69 (N): -7.031 -0.359 -2.195 0.869 -0.517 0.144 RESID 70 (S): 0.309 0.265 0.151 -1.425 -0.364 0.172 RESID 71 (Y): -0.583 -0.018 ----- 0.075 0.113 -0.275 RESID 72 (E): -0.903 -0.059 0.450 -0.005 -1.293 -0.455 RESID 73 (V): 0.503 -0.040 0.948 0.457 0.243 -0.449 RESID 74 (E): -1.876 0.068 -0.401 -0.455 2.131 0.073 RESID 75 (N): -6.546 0.690 -1.348 -0.047 4.326 0.518 RESID 76 (Q): -1.399 -0.436 -0.860 0.274 -1.304 -1.742 RESID 77 (W): 0.705 0.096 -0.114 0.373 0.853 0.267 RESID 78 (G): -4.756 ----- 1.404 0.391 ----- 1.140 RESID 79 (G): 2.965 ----- -1.311 -0.525 ----- 0.034 RESID 80 (D): -2.254 -0.345 0.625 1.262 -0.557 -0.232 RESID 81 (S): -0.658 0.073 -0.468 -0.561 -0.310 0.379 RESID 82 (A): 0.426 0.005 ----- 0.177 0.009 0.249 RESID 83 (P): ----- 0.173 0.240 -0.045 -0.303 ----- RESID 84 (W): 1.030 -0.211 0.513 0.353 -1.333 0.149 RESID 85 (H): -3.306 -0.038 0.580 -1.335 -2.338 0.369 RESID 86 (S): 1.839 0.078 0.677 1.485 -1.264 0.512 RESID 87 (G): 5.253 ----- 0.387 -0.169 ----- 0.239 RESID 88 (G): 1.331 ----- -0.467 -0.582 ----- 0.059 RESID 89 (N): -2.484 0.347 0.456 -1.355 -0.971 -0.220 RESID 90 (W): 1.613 0.161 0.465 0.030 -0.189 -0.211 RESID 91 (I): 1.992 0.671 0.335 0.855 2.097 0.557 RESID 92 (L): -5.496 0.176 -0.768 -1.411 1.965 -0.595 RESID 93 (G): -4.032 ----- -2.310 -2.150 ----- -4.477 RESID 94 (S): -8.943 -0.044 -1.035 -2.381 0.361 -1.347 RESID 95 (R): 2.042 0.317 0.106 -0.529 2.571 0.952 RESID 96 (E): 1.261 0.327 0.369 -2.576 2.132 0.344 RESID 97 (N): -1.480 -0.193 -0.286 -0.616 -0.978 0.313 RESID 98 (Q): -1.113 -0.144 -0.758 0.641 0.073 -0.112 RESID 99 (N): 0.188 0.137 0.214 -0.106 -0.190 0.087 RESID 100 (V): 1.387 0.165 -1.294 -0.021 1.046 0.820 RESID 101 (V): -8.541 0.260 1.063 -1.186 -0.408 0.013 RESID 102 (A): 1.897 -0.223 1.167 1.924 -0.469 0.022 RESID 103 (I): -2.729 -0.279 -0.698 1.551 0.822 -0.302 RESID 104 (N): -0.649 0.387 1.325 0.112 -1.536 -0.084 RESID 105 (V): -5.436 0.271 0.931 -2.438 0.796 0.142 RESID 106 (E): -8.888 0.051 -0.448 -0.416 2.185 0.346 RESID 107 (S): -2.993 0.484 3.233 -2.056 -0.867 -0.543 RESID 108 (G): 8.907 ----- 0.020 -0.247 ----- 1.069 RESID 109 (D): -0.437 0.221 -0.324 -3.947 -1.888 -0.191 RESID 110 (D): -1.606 -0.498 0.272 1.778 -2.643 1.116 RESID 111 (G): -3.224 ----- -1.187 -0.465 ----- 0.753 RESID 112 (Q): 3.912 -0.161 0.796 0.183 -1.671 -0.840 RESID 113 (T): 5.503 0.246 1.197 -0.161 0.005 2.493 RESID 114 (L): -0.326 -0.090 0.235 -1.168 1.915 0.107 RESID 115 (N): -1.409 -0.140 -0.097 0.333 0.101 0.110 RESID 116 (G): 1.057 ----- -0.005 0.161 ----- -0.418 RESID 117 (T): 5.605 -0.178 -1.650 -0.855 -0.013 -0.067 RESID 118 (M): -2.550 -0.382 -1.789 0.016 -3.725 -0.253 RESID 119 (T): -4.125 -0.215 0.670 -0.220 0.438 -0.151 RESID 120 (Y): 2.776 -0.256 -0.338 1.514 -1.168 1.376 RESID 121 (A): -5.774 -0.328 1.062 0.170 -0.590 0.411 RESID 122 (G): 0.361 ----- -0.253 -0.623 ----- 0.217 RESID 123 (E): 0.610 0.074 0.466 -0.390 0.287 0.195 RESID 124 (G): -2.902 ----- ----- 0.097 ----- -0.501 RESID 125 (P): ----- -0.045 1.261 0.263 -0.712 ----- RESID 126 (I): 0.575 0.225 0.503 0.361 1.502 0.675 RESID 127 (G): -0.804 ----- 0.808 1.453 ----- 0.259 RESID 128 (F): -1.948 -0.212 -0.388 0.159 0.076 -0.316 RESID 129 (K): 2.597 -0.062 -0.042 0.746 -0.997 -0.109 RESID 130 (G): 0.737 ----- -0.430 -0.325 ----- 0.351 RESID 131 (T): 1.705 -0.110 -1.149 -0.116 -2.341 0.421 RESID 132 (L): 3.580 -0.495 -0.952 0.076 0.581 -0.217 DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 126 Average Difference: 0.762 +/- 3.404 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 154 Average Difference: 0.009 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 124 Average Difference: -0.010 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 130 Average Difference: 0.135 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.393 ppm Count: 106 Average Difference: 0.119 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.810 ppm Count: 126 Average Difference: -0.008 +/- 0.813 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 122.494 0.708 RESID 3 (L): HA 5.157 5.157 4.893 0.264 RESID 3 (L): C 175.786 175.786 175.164 0.622 RESID 3 (L): CA 54.284 54.284 54.411 -0.127 RESID 3 (L): CB 43.330 43.330 43.103 0.227 RESID 3 (L): H 8.711 8.711 8.677 0.034 RESID 4 (Y): N 120.906 120.906 125.334 -4.428 RESID 4 (Y): HA 5.024 5.024 5.159 -0.135 RESID 4 (Y): C 175.953 175.953 175.323 0.630 RESID 4 (Y): CA 56.377 56.377 56.600 -0.223 RESID 4 (Y): CB 41.655 41.655 42.216 -0.561 RESID 4 (Y): H 9.142 9.142 9.612 -0.470 RESID 5 (N): N 120.496 120.496 120.378 0.118 RESID 5 (N): HA 5.116 5.116 4.989 0.127 RESID 5 (N): C 174.953 174.953 173.749 1.204 RESID 5 (N): CA 52.947 52.947 53.081 -0.134 RESID 5 (N): CB 38.891 38.891 41.504 -2.613 RESID 5 (N): H 8.787 8.787 8.997 -0.210 RESID 6 (V): N 127.428 127.428 124.198 3.230 RESID 6 (V): HA 4.362 4.362 4.389 -0.027 RESID 6 (V): C 174.955 174.955 174.879 0.076 RESID 6 (V): CA 61.433 61.433 61.142 0.291 RESID 6 (V): CB 33.331 33.331 33.364 -0.033 RESID 6 (V): H 8.806 8.806 9.004 -0.198 RESID 7 (E): N 124.355 124.355 127.297 -2.942 RESID 7 (E): HA 4.982 4.982 5.144 -0.162 RESID 7 (E): C 174.551 174.551 175.072 -0.521 RESID 7 (E): CA 53.789 53.789 54.728 -0.939 RESID 7 (E): CB 34.567 34.567 33.306 1.261 RESID 7 (E): H 8.800 8.800 8.909 -0.109 RESID 8 (N): N 116.231 116.231 120.905 -4.674 RESID 8 (N): HA 6.041 6.041 5.866 0.175 RESID 8 (N): C 172.709 172.709 173.661 -0.952 RESID 8 (N): CA 51.617 51.617 52.889 -1.272 RESID 8 (N): CB 45.585 45.585 43.380 2.205 RESID 8 (N): H 9.320 9.320 9.519 -0.199 RESID 9 (Q): N 120.762 120.762 121.370 -0.608 RESID 9 (Q): HA 4.174 4.174 4.571 -0.397 RESID 9 (Q): C 173.454 173.454 174.176 -0.722 RESID 9 (Q): CA 53.960 53.960 54.441 -0.481 RESID 9 (Q): CB 30.691 30.691 31.014 -0.323 RESID 9 (Q): H 6.887 6.887 8.443 -1.556 RESID 10 (W): N 127.775 127.775 124.456 3.319 RESID 10 (W): HA 4.988 4.988 5.026 -0.038 RESID 10 (W): C 175.281 175.281 175.429 -0.148 RESID 10 (W): CA 56.293 56.293 57.081 -0.788 RESID 10 (W): CB 29.742 29.742 29.740 0.002 RESID 10 (W): H 8.518 8.518 8.182 0.336 RESID 11 (G): N 107.838 107.838 108.558 -0.720 RESID 11 (G): C 174.733 174.733 174.684 0.049 RESID 11 (G): CA 44.836 44.836 44.533 0.303 RESID 11 (G): H 8.461 8.461 7.757 0.704 RESID 12 (G): N 109.696 109.696 107.847 1.849 RESID 12 (G): C 174.133 174.133 173.689 0.444 RESID 12 (G): CA 43.789 43.789 44.204 -0.415 RESID 12 (G): H 8.138 8.138 7.717 0.421 RESID 13 (S): N 111.308 111.308 116.540 -5.232 RESID 13 (S): HA 4.092 4.092 4.378 -0.286 RESID 13 (S): C 175.622 175.622 174.851 0.771 RESID 13 (S): CA 60.494 60.494 59.184 1.310 RESID 13 (S): CB 63.028 63.028 63.469 -0.441 RESID 13 (S): H 8.215 8.215 8.315 -0.100 RESID 14 (S): N 115.290 115.290 113.913 1.377 RESID 14 (S): HA 4.566 4.566 4.152 0.414 RESID 14 (S): C 173.532 173.532 172.793 0.739 RESID 14 (S): CA 57.317 57.317 59.049 -1.732 RESID 14 (S): CB 63.230 63.230 61.910 1.320 RESID 14 (S): H 8.213 8.213 8.734 -0.521 RESID 15 (A): N 126.470 126.470 123.777 2.693 RESID 15 (A): HA 4.403 4.403 4.472 -0.069 RESID 15 (A): CA 50.464 50.464 49.990 0.474 RESID 15 (A): CB 18.229 18.229 19.425 -1.196 RESID 15 (A): H 7.308 7.308 7.276 0.032 RESID 16 (P): HA 4.409 4.409 4.411 -0.002 RESID 16 (P): C 175.627 175.627 175.810 -0.183 RESID 16 (P): CA 62.392 62.392 62.632 -0.240 RESID 16 (P): CB 32.137 32.137 32.508 -0.371 RESID 17 (W): N 120.228 120.228 120.242 -0.014 RESID 17 (W): HA 4.318 4.318 4.912 -0.594 RESID 17 (W): C 175.951 175.951 176.121 -0.170 RESID 17 (W): CA 56.915 56.915 56.786 0.129 RESID 17 (W): CB 29.409 29.409 30.129 -0.720 RESID 17 (W): H 8.380 8.380 8.338 0.042 RESID 18 (N): N 120.663 120.663 121.489 -0.826 RESID 18 (N): HA 5.086 5.086 5.144 -0.058 RESID 18 (N): C 174.793 174.793 174.914 -0.121 RESID 18 (N): CA 51.601 51.601 52.354 -0.753 RESID 18 (N): CB 42.648 42.648 41.678 0.970 RESID 18 (N): H 9.094 9.094 9.168 -0.074 RESID 19 (E): N 122.202 122.202 122.468 -0.266 RESID 19 (E): HA 4.139 4.139 4.483 -0.344 RESID 19 (E): C 176.869 176.869 176.503 0.366 RESID 19 (E): CA 58.600 58.600 57.064 1.536 RESID 19 (E): CB 29.382 29.382 29.079 0.303 RESID 19 (E): H 9.013 9.013 8.897 0.116 RESID 20 (G): N 112.893 112.893 112.574 0.319 RESID 20 (G): C 174.878 174.878 173.819 1.059 RESID 20 (G): CA 44.995 44.995 44.673 0.322 RESID 20 (G): H 8.926 8.926 9.011 -0.085 RESID 21 (G): N 110.354 110.354 108.457 1.897 RESID 21 (G): C 171.623 171.623 171.823 -0.200 RESID 21 (G): CA 44.398 44.398 44.767 -0.369 RESID 21 (G): H 8.258 8.258 7.559 0.699 RESID 22 (Q): N 117.541 117.541 118.827 -1.286 RESID 22 (Q): HA 5.677 5.677 5.185 0.492 RESID 22 (Q): C 175.957 175.957 174.528 1.429 RESID 22 (Q): CA 54.944 54.944 54.629 0.315 RESID 22 (Q): CB 31.085 31.085 32.336 -1.251 RESID 22 (Q): H 8.564 8.564 8.295 0.269 RESID 23 (W): N 127.208 127.208 123.309 3.899 RESID 23 (W): HA 5.199 5.199 5.136 0.063 RESID 23 (W): CA 54.531 54.531 53.853 0.678 RESID 23 (W): CB 31.683 31.683 32.725 -1.042 RESID 23 (W): H 9.347 9.347 8.864 0.483 RESID 24 (E): N 123.504 123.504 121.246 2.258 RESID 24 (E): HA 5.508 5.508 5.424 0.084 RESID 24 (E): C 174.222 174.222 175.258 -1.036 RESID 24 (E): CA 55.591 55.591 55.057 0.534 RESID 24 (E): CB 30.615 30.615 32.608 -1.994 RESID 24 (E): H 9.296 9.296 8.468 0.828 RESID 25 (I): N 123.447 123.447 126.694 -3.247 RESID 25 (I): HA 3.436 3.436 3.033 0.403 RESID 25 (I): C 175.790 175.790 174.554 1.236 RESID 25 (I): CA 59.627 59.627 59.614 0.013 RESID 25 (I): CB 40.952 40.952 40.190 0.763 RESID 25 (I): H 8.635 8.635 8.600 0.035 RESID 26 (G): N 111.544 111.544 113.577 -2.033 RESID 26 (G): C 172.122 172.122 175.101 -2.979 RESID 26 (G): CA 44.078 44.078 45.123 -1.045 RESID 26 (G): H 3.381 3.381 7.939 -4.558 RESID 27 (S): N 112.279 112.279 115.800 -3.521 RESID 27 (S): HA 4.876 4.876 4.305 0.571 RESID 27 (S): C 174.113 174.113 175.455 -1.342 RESID 27 (S): CA 56.954 56.954 61.299 -4.345 RESID 27 (S): CB 64.554 64.554 63.782 0.772 RESID 27 (S): H 8.212 8.212 8.959 -0.747 RESID 28 (R): N 120.872 120.872 122.331 -1.459 RESID 28 (R): HA 4.763 4.763 4.393 0.370 RESID 28 (R): C 176.119 176.119 177.748 -1.629 RESID 28 (R): CA 55.117 55.117 56.116 -0.999 RESID 28 (R): CB 31.830 31.830 30.545 1.285 RESID 28 (R): H 7.849 7.849 8.578 -0.729 RESID 29 (S): N 118.985 118.985 119.513 -0.528 RESID 29 (S): HA 4.192 4.192 4.321 -0.129 RESID 29 (S): C 174.622 174.622 174.716 -0.094 RESID 29 (S): CA 60.072 60.072 60.420 -0.348 RESID 29 (S): CB 62.876 62.876 63.382 -0.506 RESID 29 (S): H 8.892 8.892 8.882 0.011 RESID 30 (D): N 117.632 117.632 119.541 -1.909 RESID 30 (D): HA 4.618 4.618 4.767 -0.149 RESID 30 (D): C 175.101 175.101 174.784 0.317 RESID 30 (D): CA 53.052 53.052 54.235 -1.183 RESID 30 (D): CB 40.523 40.523 40.850 -0.327 RESID 30 (D): H 8.441 8.441 8.185 0.256 RESID 31 (Q): N 118.273 118.273 118.188 0.085 RESID 31 (Q): HA 4.485 4.485 4.559 -0.074 RESID 31 (Q): C 173.453 173.453 173.730 -0.277 RESID 31 (Q): CA 54.868 54.868 55.328 -0.460 RESID 31 (Q): CB 33.249 33.249 30.559 2.690 RESID 31 (Q): H 7.029 7.029 7.526 -0.497 RESID 32 (N): N 120.865 120.865 120.083 0.782 RESID 32 (N): HA 5.120 5.120 5.054 0.066 RESID 32 (N): C 175.198 175.198 174.532 0.666 RESID 32 (N): CA 51.869 51.869 52.126 -0.257 RESID 32 (N): CB 39.630 39.630 40.421 -0.791 RESID 32 (N): H 8.713 8.713 8.511 0.202 RESID 33 (V): N 122.111 122.111 121.246 0.865 RESID 33 (V): HA 3.705 3.705 4.177 -0.472 RESID 33 (V): C 174.950 174.950 175.916 -0.966 RESID 33 (V): CA 63.847 63.847 62.337 1.510 RESID 33 (V): CB 32.350 32.350 31.831 0.519 RESID 33 (V): H 8.542 8.542 8.853 -0.311 RESID 34 (V): N 113.282 113.282 119.962 -6.680 RESID 34 (V): HA 4.645 4.645 4.384 0.261 RESID 34 (V): C 175.574 175.574 174.424 1.150 RESID 34 (V): CA 59.974 59.974 61.467 -1.493 RESID 34 (V): CB 33.029 33.029 32.784 0.245 RESID 34 (V): H 8.744 8.744 8.974 -0.230 RESID 35 (A): N 122.102 122.102 120.707 1.395 RESID 35 (A): HA 4.803 4.803 5.239 -0.436 RESID 35 (A): C 175.947 175.947 174.953 0.994 RESID 35 (A): CA 53.250 53.250 51.085 2.165 RESID 35 (A): CB 21.628 21.628 22.255 -0.627 RESID 35 (A): H 7.677 7.677 7.756 -0.079 RESID 36 (I): N 118.005 118.005 121.685 -3.680 RESID 36 (I): HA 4.028 4.028 4.259 -0.231 RESID 36 (I): C 173.116 173.116 173.905 -0.789 RESID 36 (I): CA 62.182 62.182 61.073 1.109 RESID 36 (I): CB 42.485 42.485 41.627 0.858 RESID 36 (I): H 8.126 8.126 8.866 -0.740 RESID 37 (N): N 125.632 125.632 126.478 -0.846 RESID 37 (N): HA 5.681 5.681 5.705 -0.024 RESID 37 (N): C 174.854 174.854 173.699 1.155 RESID 37 (N): CA 52.530 52.530 52.187 0.343 RESID 37 (N): CB 38.853 38.853 41.202 -2.349 RESID 37 (N): H 8.577 8.577 8.893 -0.316 RESID 38 (V): N 114.223 114.223 118.983 -4.760 RESID 38 (V): HA 5.203 5.203 4.992 0.211 RESID 38 (V): C 174.854 174.854 173.384 1.470 RESID 38 (V): CA 57.980 57.980 60.011 -2.031 RESID 38 (V): CB 36.044 36.044 35.821 0.223 RESID 38 (V): H 8.874 8.874 8.637 0.237 RESID 39 (E): N 118.277 118.277 122.125 -3.848 RESID 39 (E): HA 5.082 5.082 5.288 -0.206 RESID 39 (E): C 174.548 174.548 174.712 -0.164 RESID 39 (E): CA 54.993 54.993 54.495 0.498 RESID 39 (E): CB 33.578 33.578 34.404 -0.826 RESID 39 (E): H 8.761 8.761 9.035 -0.274 RESID 40 (S): N 114.960 114.960 118.578 -3.618 RESID 40 (S): HA 5.265 5.265 5.274 -0.010 RESID 40 (S): C 175.783 175.783 175.697 0.086 RESID 40 (S): CA 55.880 55.880 57.089 -1.209 RESID 40 (S): CB 65.911 65.911 64.236 1.675 RESID 40 (S): H 8.500 8.500 8.386 0.114 RESID 41 (G): N 117.567 117.567 114.545 3.022 RESID 41 (G): C 174.119 174.119 174.139 -0.020 RESID 41 (G): CA 44.688 44.688 45.247 -0.559 RESID 41 (G): H 9.533 9.533 8.715 0.818 RESID 42 (D): N 122.141 122.141 119.727 2.414 RESID 42 (D): HA 4.800 4.800 4.909 -0.109 RESID 42 (D): C 176.121 176.121 175.948 0.173 RESID 42 (D): CA 52.146 52.146 53.276 -1.130 RESID 42 (D): CB 39.354 39.354 43.072 -3.718 RESID 42 (D): H 8.644 8.644 7.538 1.106 RESID 43 (D): N 116.025 116.025 121.037 -5.012 RESID 43 (D): HA 4.229 4.229 4.562 -0.333 RESID 43 (D): C 176.018 176.018 176.507 -0.489 RESID 43 (D): CA 55.249 55.249 54.656 0.593 RESID 43 (D): CB 38.559 38.559 39.377 -0.818 RESID 43 (D): H 9.111 9.111 8.729 0.382 RESID 44 (G): N 104.263 104.263 106.700 -2.437 RESID 44 (G): C 173.922 173.922 174.890 -0.968 RESID 44 (G): CA 45.301 45.301 45.493 -0.192 RESID 44 (G): H 9.063 9.063 7.887 1.176 RESID 45 (Q): N 121.691 121.691 118.414 3.277 RESID 45 (Q): HA 4.086 4.086 4.115 -0.029 RESID 45 (Q): C 176.284 176.284 175.984 0.300 RESID 45 (Q): CA 58.118 58.118 57.956 0.162 RESID 45 (Q): CB 27.674 27.674 29.348 -1.674 RESID 45 (Q): H 7.356 7.356 8.170 -0.814 RESID 46 (T): N 111.843 111.843 114.040 -2.197 RESID 46 (T): HA 5.355 5.355 5.256 0.099 RESID 46 (T): C 174.451 174.451 172.566 1.885 RESID 46 (T): CA 59.644 59.644 60.200 -0.556 RESID 46 (T): CB 72.714 72.714 69.768 2.946 RESID 46 (T): H 10.123 10.123 7.503 2.620 RESID 47 (L): N 119.302 119.302 129.373 -10.071 RESID 47 (L): HA 4.807 4.807 4.623 0.184 RESID 47 (L): C 175.487 175.487 175.182 0.305 RESID 47 (L): CA 53.070 53.070 53.874 -0.804 RESID 47 (L): CB 48.003 48.003 42.742 5.261 RESID 47 (L): H 8.364 8.364 8.574 -0.210 RESID 48 (N): N 116.844 116.844 121.017 -4.173 RESID 48 (N): HA 5.729 5.729 5.686 0.043 RESID 48 (N): C 174.460 174.460 174.843 -0.383 RESID 48 (N): CA 52.739 52.739 52.140 0.599 RESID 48 (N): CB 43.413 43.413 42.400 1.013 RESID 48 (N): H 8.748 8.748 8.801 -0.053 RESID 49 (G): N 109.417 109.417 109.542 -0.125 RESID 49 (G): C 172.126 172.126 172.172 -0.046 RESID 49 (G): CA 46.491 46.491 46.206 0.285 RESID 49 (G): H 8.744 8.744 8.815 -0.071 RESID 50 (T): N 119.162 119.162 117.275 1.887 RESID 50 (T): HA 5.556 5.556 5.278 0.278 RESID 50 (T): C 171.790 171.790 172.511 -0.721 RESID 50 (T): CA 59.371 59.371 61.788 -2.417 RESID 50 (T): CB 72.799 72.799 71.958 0.841 RESID 50 (T): H 8.799 8.799 8.844 -0.045 RESID 51 (M): N 115.232 115.232 126.223 -10.991 RESID 51 (M): HA 4.886 4.886 4.980 -0.094 RESID 51 (M): C 172.708 172.708 173.841 -1.133 RESID 51 (M): CA 54.722 54.722 53.976 0.746 RESID 51 (M): CB 34.557 34.557 37.071 -2.514 RESID 51 (M): H 9.062 9.062 9.272 -0.210 RESID 52 (T): N 113.697 113.697 121.744 -8.047 RESID 52 (T): HA 4.682 4.682 4.828 -0.146 RESID 52 (T): C 173.952 173.952 173.619 0.333 RESID 52 (T): CA 61.395 61.395 61.415 -0.020 RESID 52 (T): CB 71.734 71.734 70.581 1.153 RESID 52 (T): H 8.685 8.685 8.789 -0.104 RESID 53 (Y): N 129.086 129.086 126.439 2.647 RESID 53 (Y): HA 4.800 4.800 4.958 -0.158 RESID 53 (Y): C 175.214 175.214 176.379 -1.165 RESID 53 (Y): CA 58.881 58.881 58.086 0.795 RESID 53 (Y): CB 40.512 40.512 40.042 0.470 RESID 53 (Y): H 10.112 10.112 8.611 1.501 RESID 54 (A): N 119.947 119.947 124.244 -4.297 RESID 54 (A): HA 4.002 4.002 4.370 -0.368 RESID 54 (A): C 178.285 178.285 177.739 0.546 RESID 54 (A): CA 53.971 53.971 53.544 0.427 RESID 54 (A): CB 18.717 18.717 19.012 -0.295 RESID 54 (A): H 8.704 8.704 8.552 0.152 RESID 55 (G): N 110.940 110.940 111.158 -0.218 RESID 55 (G): C 173.903 173.903 174.558 -0.655 RESID 55 (G): CA 45.016 45.016 46.048 -1.032 RESID 55 (G): H 8.745 8.745 8.837 -0.092 RESID 56 (E): N 120.073 120.073 120.206 -0.133 RESID 56 (E): HA 4.709 4.709 4.739 -0.030 RESID 56 (E): C 175.906 175.906 176.161 -0.255 RESID 56 (E): CA 54.423 54.423 54.982 -0.559 RESID 56 (E): CB 32.824 32.824 32.307 0.517 RESID 56 (E): H 8.039 8.039 7.759 0.280 RESID 57 (G): N 105.298 105.298 107.885 -2.587 RESID 57 (G): CA 43.802 43.802 43.322 0.480 RESID 57 (G): H 7.937 7.937 8.213 -0.276 RESID 58 (P): HA 4.934 4.934 4.552 0.382 RESID 58 (P): C 177.785 177.785 176.318 1.467 RESID 58 (P): CA 63.132 63.132 63.395 -0.263 RESID 58 (P): CB 31.840 31.840 32.096 -0.257 RESID 59 (I): N 117.386 117.386 118.536 -1.150 RESID 59 (I): HA 4.988 4.988 4.997 -0.009 RESID 59 (I): C 175.688 175.688 175.413 0.275 RESID 59 (I): CA 59.543 59.543 58.883 0.660 RESID 59 (I): CB 42.288 42.288 41.892 0.396 RESID 59 (I): H 9.600 9.600 8.870 0.730 RESID 60 (G): N 107.164 107.164 107.817 -0.653 RESID 60 (G): C 173.787 173.787 172.459 1.328 RESID 60 (G): CA 46.235 46.235 44.629 1.606 RESID 60 (G): H 8.957 8.957 8.501 0.456 RESID 61 (F): N 124.597 124.597 126.427 -1.830 RESID 61 (F): HA 5.223 5.223 5.477 -0.254 RESID 61 (F): C 173.126 173.126 173.243 -0.117 RESID 61 (F): CA 56.861 56.861 56.569 0.292 RESID 61 (F): CB 43.217 43.217 43.267 -0.050 RESID 61 (F): H 8.788 8.788 8.961 -0.173 RESID 62 (R): N 129.706 129.706 127.717 1.989 RESID 62 (R): HA 5.132 5.132 5.128 0.004 RESID 62 (R): C 172.456 172.456 173.025 -0.569 RESID 62 (R): CA 54.954 54.954 54.139 0.814 RESID 62 (R): CB 32.870 32.870 34.397 -1.527 RESID 62 (R): H 8.405 8.405 8.510 -0.105 RESID 63 (A): N 122.744 122.744 129.147 -6.403 RESID 63 (A): HA 5.345 5.345 5.429 -0.084 RESID 63 (A): C 176.120 176.120 175.632 0.488 RESID 63 (A): CA 49.919 49.919 50.078 -0.159 RESID 63 (A): CB 24.773 24.773 22.844 1.929 RESID 63 (A): H 8.628 8.628 8.904 -0.276 RESID 64 (T): N 116.855 116.855 118.252 -1.397 RESID 64 (T): HA 4.848 4.848 5.249 -0.401 RESID 64 (T): C 172.957 172.957 173.732 -0.775 RESID 64 (T): CA 61.211 61.211 61.036 0.175 RESID 64 (T): CB 71.064 71.064 71.697 -0.633 RESID 64 (T): H 8.315 8.315 8.613 -0.298 RESID 65 (L): N 129.360 129.360 129.718 -0.358 RESID 65 (L): HA 3.362 3.362 4.052 -0.690 RESID 65 (L): C 176.459 176.459 176.238 0.221 RESID 65 (L): CA 55.687 55.687 54.991 0.696 RESID 65 (L): CB 41.711 41.711 42.014 -0.303 RESID 65 (L): H 8.877 8.877 9.011 -0.134 RESID 66 (L): N 128.683 128.683 128.562 0.121 RESID 66 (L): HA 4.376 4.376 4.288 0.088 RESID 66 (L): C 177.621 177.621 177.597 0.024 RESID 66 (L): CA 54.700 54.700 55.533 -0.833 RESID 66 (L): CB 42.302 42.302 42.233 0.069 RESID 66 (L): H 9.320 9.320 8.839 0.481 RESID 67 (G): N 105.361 105.361 104.884 0.477 RESID 67 (G): C 173.618 173.618 173.364 0.254 RESID 67 (G): CA 43.367 43.367 44.089 -0.722 RESID 67 (G): H 6.639 6.639 7.415 -0.776 RESID 68 (N): N 121.848 121.848 117.729 4.119 RESID 68 (N): HA 4.331 4.331 4.267 0.064 RESID 68 (N): C 174.316 174.316 175.167 -0.851 RESID 68 (N): CA 54.552 54.552 54.163 0.389 RESID 68 (N): CB 37.165 37.165 37.627 -0.462 RESID 68 (N): H 9.236 9.236 8.713 0.523 RESID 69 (N): N 109.509 109.509 109.401 0.108 RESID 69 (N): HA 4.080 4.080 4.332 -0.252 RESID 69 (N): C 171.456 171.456 174.125 -2.669 RESID 69 (N): CA 55.750 55.750 54.799 0.951 RESID 69 (N): CB 37.306 37.306 37.649 -0.343 RESID 69 (N): H 8.651 8.651 8.787 -0.136 RESID 70 (S): N 113.479 113.479 114.188 -0.709 RESID 70 (S): HA 5.437 5.437 5.148 0.289 RESID 70 (S): C 173.750 173.750 173.261 0.489 RESID 70 (S): CA 57.139 57.139 58.173 -1.034 RESID 70 (S): CB 63.818 63.818 65.117 -1.299 RESID 70 (S): H 7.693 7.693 7.269 0.424 RESID 71 (Y): N 123.132 123.132 123.423 -0.291 RESID 71 (Y): HA 5.143 5.143 5.134 0.009 RESID 71 (Y): CA 56.648 56.648 56.593 0.055 RESID 71 (Y): CB 42.445 42.445 42.686 -0.241 RESID 71 (Y): H 9.326 9.326 9.524 -0.198 RESID 72 (E): N 122.396 122.396 121.509 0.887 RESID 72 (E): HA 4.806 4.806 4.856 -0.050 RESID 72 (E): C 175.698 175.698 174.932 0.766 RESID 72 (E): CA 55.167 55.167 54.867 0.300 RESID 72 (E): CB 30.184 30.184 32.711 -2.527 RESID 72 (E): H 8.624 8.624 8.999 -0.375 RESID 73 (V): N 128.513 128.513 126.976 1.537 RESID 73 (V): HA 4.199 4.199 4.532 -0.333 RESID 73 (V): C 175.369 175.369 174.583 0.786 RESID 73 (V): CA 61.480 61.480 60.745 0.735 RESID 73 (V): CB 33.333 33.333 33.781 -0.448 RESID 73 (V): H 8.564 8.564 9.124 -0.560 RESID 74 (E): N 124.842 124.842 125.154 -0.312 RESID 74 (E): HA 5.087 5.087 5.174 -0.087 RESID 74 (E): C 174.415 174.415 174.877 -0.462 RESID 74 (E): CA 54.337 54.337 54.641 -0.304 RESID 74 (E): CB 35.157 35.157 33.779 1.378 RESID 74 (E): H 9.011 9.011 8.935 0.076 RESID 75 (N): N 116.136 116.136 119.443 -3.307 RESID 75 (N): HA 6.139 6.139 6.155 -0.016 RESID 75 (N): C 172.703 172.703 173.583 -0.880 RESID 75 (N): CA 51.825 51.825 52.346 -0.521 RESID 75 (N): CB 45.896 45.896 43.483 2.413 RESID 75 (N): H 9.424 9.424 9.324 0.100 RESID 76 (Q): N 120.762 120.762 118.794 1.968 RESID 76 (Q): HA 4.040 4.040 4.369 -0.329 RESID 76 (Q): C 173.113 173.113 173.694 -0.581 RESID 76 (Q): CA 54.223 54.223 54.833 -0.610 RESID 76 (Q): CB 30.348 30.348 31.939 -1.591 RESID 76 (Q): H 7.106 7.106 8.609 -1.503 RESID 77 (W): N 125.598 125.598 122.037 3.561 RESID 77 (W): HA 5.152 5.152 5.096 0.056 RESID 77 (W): C 175.502 175.502 175.249 0.253 RESID 77 (W): CA 55.764 55.764 56.569 -0.805 RESID 77 (W): CB 29.999 29.999 30.983 -0.984 RESID 77 (W): H 8.181 8.181 8.039 0.142 RESID 78 (G): N 107.901 107.901 109.463 -1.562 RESID 78 (G): C 174.611 174.611 175.361 -0.750 RESID 78 (G): CA 44.902 44.902 45.236 -0.334 RESID 78 (G): H 8.778 8.778 8.784 -0.006 RESID 79 (G): N 109.844 109.844 111.105 -1.261 RESID 79 (G): C 173.782 173.782 175.639 -1.857 RESID 79 (G): CA 43.793 43.793 45.065 -1.272 RESID 79 (G): H 8.198 8.198 8.499 -0.301 RESID 80 (D): N 115.837 115.837 119.010 -3.173 RESID 80 (D): HA 4.241 4.241 4.358 -0.117 RESID 80 (D): C 177.285 177.285 176.135 1.150 RESID 80 (D): CA 56.183 56.183 55.596 0.587 RESID 80 (D): CB 40.523 40.523 39.483 1.040 RESID 80 (D): H 8.132 8.132 8.547 -0.415 RESID 81 (S): N 112.690 112.690 114.203 -1.513 RESID 81 (S): HA 4.513 4.513 4.370 0.143 RESID 81 (S): C 173.684 173.684 174.795 -1.111 RESID 81 (S): CA 57.232 57.232 58.120 -0.888 RESID 81 (S): CB 63.170 63.170 63.368 -0.198 RESID 81 (S): H 8.179 8.179 7.870 0.309 RESID 82 (A): N 126.310 126.310 126.339 -0.029 RESID 82 (A): HA 4.403 4.403 4.505 -0.102 RESID 82 (A): CA 50.466 50.466 50.406 0.060 RESID 82 (A): CB 18.198 18.198 17.906 0.292 RESID 82 (A): H 7.274 7.274 7.231 0.043 RESID 83 (P): HA 4.373 4.373 4.282 0.091 RESID 83 (P): C 175.378 175.378 174.959 0.419 RESID 83 (P): CA 62.327 62.327 61.908 0.419 RESID 83 (P): CB 32.164 32.164 32.287 -0.123 RESID 84 (W): N 120.106 120.106 117.982 2.124 RESID 84 (W): HA 4.271 4.271 4.365 -0.094 RESID 84 (W): C 176.358 176.358 175.923 0.435 RESID 84 (W): CA 56.946 56.946 56.779 0.167 RESID 84 (W): CB 29.716 29.716 30.908 -1.192 RESID 84 (W): H 8.329 8.329 7.936 0.393 RESID 85 (H): N 118.543 118.543 120.998 -2.455 RESID 85 (H): HA 4.918 4.918 4.974 -0.056 RESID 85 (H): C 174.950 174.950 175.142 -0.192 RESID 85 (H): CA 53.469 53.469 55.015 -1.546 RESID 85 (H): CB 31.673 31.673 33.134 -1.461 RESID 85 (H): H 9.204 9.204 9.241 -0.037 RESID 86 (S): N 117.803 117.803 118.199 -0.396 RESID 86 (S): HA 4.412 4.412 4.283 0.129 RESID 86 (S): C 175.691 175.691 174.403 1.288 RESID 86 (S): CA 60.257 60.257 59.956 0.301 RESID 86 (S): CB 63.015 63.015 63.242 -0.227 RESID 86 (S): H 9.168 9.168 8.974 0.194 RESID 87 (G): N 115.773 115.773 110.326 5.447 RESID 87 (G): C 174.288 174.288 173.775 0.513 RESID 87 (G): CA 44.701 44.701 45.093 -0.392 RESID 87 (G): H 9.284 9.284 8.865 0.419 RESID 88 (G): N 109.162 109.162 108.053 1.109 RESID 88 (G): C 171.120 171.120 172.106 -0.986 RESID 88 (G): CA 44.594 44.594 44.846 -0.252 RESID 88 (G): H 8.054 8.054 7.975 0.079 RESID 89 (N): N 117.048 117.048 119.395 -2.347 RESID 89 (N): HA 6.038 6.038 5.699 0.339 RESID 89 (N): C 175.287 175.287 174.907 0.380 RESID 89 (N): CA 51.865 51.865 53.420 -1.555 RESID 89 (N): CB 39.605 39.605 41.636 -2.031 RESID 89 (N): H 8.516 8.516 8.630 -0.114 RESID 90 (W): N 125.844 125.844 121.822 4.022 RESID 90 (W): HA 5.253 5.253 5.307 -0.054 RESID 90 (W): C 175.278 175.278 174.963 0.315 RESID 90 (W): CA 54.268 54.268 55.452 -1.184 RESID 90 (W): CB 31.958 31.958 33.210 -1.252 RESID 90 (W): H 9.282 9.282 9.469 -0.187 RESID 91 (I): N 123.134 123.134 121.956 1.178 RESID 91 (I): HA 5.446 5.446 4.858 0.588 RESID 91 (I): C 175.489 175.489 175.178 0.311 RESID 91 (I): CA 60.826 60.826 60.929 -0.103 RESID 91 (I): CB 39.676 39.676 39.067 0.609 RESID 91 (I): H 9.318 9.318 8.555 0.763 RESID 92 (L): N 123.452 123.452 127.673 -4.221 RESID 92 (L): HA 3.942 3.942 3.622 0.320 RESID 92 (L): C 173.620 173.620 174.972 -1.352 RESID 92 (L): CA 52.256 52.256 53.629 -1.373 RESID 92 (L): CB 43.508 43.508 41.237 2.271 RESID 92 (L): H 8.463 8.463 8.723 -0.260 RESID 93 (G): N 103.987 103.987 107.647 -3.660 RESID 93 (G): C 172.284 172.284 174.675 -2.391 RESID 93 (G): CA 43.500 43.500 45.748 -2.248 RESID 93 (G): H 2.937 2.937 7.940 -5.003 RESID 94 (S): N 110.274 110.274 113.191 -2.917 RESID 94 (S): HA 4.711 4.711 4.251 0.460 RESID 94 (S): C 174.784 174.784 173.950 0.834 RESID 94 (S): CA 56.555 56.555 60.242 -3.687 RESID 94 (S): CB 65.051 65.051 63.208 1.843 RESID 94 (S): H 7.919 7.919 8.723 -0.804 RESID 95 (R): N 123.020 123.020 121.476 1.544 RESID 95 (R): HA 4.672 4.672 4.540 0.132 RESID 95 (R): C 176.120 176.120 177.316 -1.196 RESID 95 (R): CA 55.374 55.374 55.156 0.218 RESID 95 (R): CB 31.848 31.848 31.172 0.676 RESID 95 (R): H 9.148 9.148 7.885 1.263 RESID 96 (E): N 120.357 120.357 123.850 -3.493 RESID 96 (E): HA 4.282 4.282 4.047 0.235 RESID 96 (E): C 176.278 176.278 176.712 -0.434 RESID 96 (E): CA 56.530 56.530 59.048 -2.518 RESID 96 (E): CB 30.153 30.153 29.879 0.274 RESID 96 (E): H 8.610 8.610 8.873 -0.263 RESID 97 (N): N 117.678 117.678 116.419 1.259 RESID 97 (N): HA 4.612 4.612 4.859 -0.247 RESID 97 (N): C 173.949 173.949 173.989 -0.040 RESID 97 (N): CA 53.015 53.015 52.841 0.174 RESID 97 (N): CB 38.166 38.166 38.358 -0.192 RESID 97 (N): H 8.533 8.533 8.231 0.302 RESID 98 (Q): N 118.592 118.592 120.153 -1.561 RESID 98 (Q): HA 4.360 4.360 4.422 -0.062 RESID 98 (Q): C 173.116 173.116 173.691 -0.575 RESID 98 (Q): CA 55.628 55.628 55.581 0.047 RESID 98 (Q): CB 30.869 30.869 30.843 0.026 RESID 98 (Q): H 7.663 7.663 7.551 0.112 RESID 99 (N): N 122.855 122.855 122.521 0.334 RESID 99 (N): HA 5.135 5.135 5.056 0.079 RESID 99 (N): C 175.287 175.287 174.878 0.409 RESID 99 (N): CA 52.990 52.990 52.665 0.325 RESID 99 (N): CB 40.491 40.491 41.163 -0.673 RESID 99 (N): H 8.759 8.759 8.631 0.128 RESID 100 (V): N 121.385 121.385 118.679 2.706 RESID 100 (V): HA 3.748 3.748 3.914 -0.166 RESID 100 (V): C 174.956 174.956 176.445 -1.489 RESID 100 (V): CA 63.843 63.843 63.321 0.522 RESID 100 (V): CB 32.443 32.443 31.888 0.555 RESID 100 (V): H 8.717 8.717 8.055 0.662 RESID 101 (V): N 112.736 112.736 120.057 -7.321 RESID 101 (V): HA 4.645 4.645 4.482 0.163 RESID 101 (V): C 175.577 175.577 174.521 1.056 RESID 101 (V): CA 59.963 59.963 61.490 -1.527 RESID 101 (V): CB 33.041 33.041 33.648 -0.607 RESID 101 (V): H 8.802 8.802 8.782 0.020 RESID 102 (A): N 122.104 122.104 121.715 0.389 RESID 102 (A): HA 4.807 4.807 5.137 -0.330 RESID 102 (A): C 176.046 176.046 174.947 1.099 RESID 102 (A): CA 53.254 53.254 50.692 2.562 RESID 102 (A): CB 21.625 21.625 22.290 -0.665 RESID 102 (A): H 7.677 7.677 7.765 -0.088 RESID 103 (I): N 118.218 118.218 121.903 -3.685 RESID 103 (I): HA 4.027 4.027 4.358 -0.331 RESID 103 (I): C 173.118 173.118 173.850 -0.732 RESID 103 (I): CA 62.227 62.227 60.537 1.690 RESID 103 (I): CB 42.471 42.471 41.743 0.728 RESID 103 (I): H 8.102 8.102 8.655 -0.553 RESID 104 (N): N 125.938 125.938 126.300 -0.362 RESID 104 (N): HA 5.686 5.686 5.547 0.139 RESID 104 (N): C 174.870 174.870 173.721 1.149 RESID 104 (N): CA 52.553 52.553 52.063 0.490 RESID 104 (N): CB 38.852 38.852 40.166 -1.314 RESID 104 (N): H 8.668 8.668 8.899 -0.231 RESID 105 (V): N 114.631 114.631 118.470 -3.839 RESID 105 (V): HA 5.205 5.205 5.142 0.063 RESID 105 (V): C 174.788 174.788 173.352 1.436 RESID 105 (V): CA 57.979 57.979 59.761 -1.782 RESID 105 (V): CB 36.040 36.040 35.897 0.143 RESID 105 (V): H 8.933 8.933 8.792 0.141 RESID 106 (E): N 118.347 118.347 123.240 -4.893 RESID 106 (E): HA 5.080 5.080 5.498 -0.418 RESID 106 (E): C 174.777 174.777 174.386 0.391 RESID 106 (E): CA 54.967 54.967 54.924 0.043 RESID 106 (E): CB 33.643 33.643 34.506 -0.863 RESID 106 (E): H 8.814 8.814 8.965 -0.151 RESID 107 (S): N 115.335 115.335 118.142 -2.807 RESID 107 (S): HA 5.266 5.266 4.962 0.304 RESID 107 (S): C 175.787 175.787 174.682 1.105 RESID 107 (S): CA 55.888 55.888 56.987 -1.099 RESID 107 (S): CB 65.921 65.921 65.202 0.719 RESID 107 (S): H 8.576 8.576 8.565 0.011 RESID 108 (G): N 117.567 117.567 113.180 4.387 RESID 108 (G): C 173.959 173.959 174.506 -0.547 RESID 108 (G): CA 44.677 44.677 45.288 -0.611 RESID 108 (G): H 9.532 9.532 8.825 0.707 RESID 109 (D): N 122.108 122.108 120.583 1.525 RESID 109 (D): HA 4.801 4.801 4.854 -0.053 RESID 109 (D): C 176.203 176.203 175.413 0.790 RESID 109 (D): CA 52.134 52.134 52.905 -0.771 RESID 109 (D): CB 39.342 39.342 42.644 -3.301 RESID 109 (D): H 8.605 8.605 7.682 0.923 RESID 110 (D): N 116.197 116.197 120.404 -4.207 RESID 110 (D): HA 4.222 4.222 4.714 -0.492 RESID 110 (D): C 175.951 175.951 176.433 -0.482 RESID 110 (D): CA 55.198 55.198 54.294 0.904 RESID 110 (D): CB 38.630 38.630 40.241 -1.611 RESID 110 (D): H 9.087 9.087 8.576 0.511 RESID 111 (G): N 103.841 103.841 105.989 -2.148 RESID 111 (G): C 173.924 173.924 175.049 -1.125 RESID 111 (G): CA 45.163 45.163 45.562 -0.399 RESID 111 (G): H 8.930 8.930 8.449 0.481 RESID 112 (Q): N 121.626 121.626 119.275 2.351 RESID 112 (Q): HA 4.070 4.070 4.080 -0.010 RESID 112 (Q): C 176.431 176.431 175.799 0.632 RESID 112 (Q): CA 58.273 58.273 58.208 0.065 RESID 112 (Q): CB 27.693 27.693 29.259 -1.567 RESID 112 (Q): H 7.351 7.351 8.357 -1.006 RESID 113 (T): N 112.322 112.322 109.304 3.018 RESID 113 (T): HA 5.331 5.331 5.200 0.131 RESID 113 (T): C 174.452 174.452 173.677 0.775 RESID 113 (T): CA 59.739 59.739 59.798 -0.059 RESID 113 (T): CB 71.773 71.773 70.160 1.613 RESID 113 (T): H 10.053 10.053 7.534 2.519 RESID 114 (L): N 122.083 122.083 128.226 -6.143 RESID 114 (L): HA 4.581 4.581 4.571 0.010 RESID 114 (L): C 175.113 175.113 175.310 -0.197 RESID 114 (L): CA 52.905 52.905 54.214 -1.308 RESID 114 (L): CB 47.033 47.033 42.065 4.968 RESID 114 (L): H 8.978 8.978 9.147 -0.169 RESID 115 (N): N 118.846 118.846 122.549 -3.703 RESID 115 (N): HA 5.770 5.770 5.697 0.073 RESID 115 (N): C 174.788 174.788 175.202 -0.414 RESID 115 (N): CA 52.342 52.342 52.150 0.192 RESID 115 (N): CB 43.414 43.414 42.146 1.268 RESID 115 (N): H 8.837 8.837 7.935 0.902 RESID 116 (G): N 109.661 109.661 109.434 0.227 RESID 116 (G): C 172.452 172.452 172.354 0.098 RESID 116 (G): CA 46.471 46.471 46.171 0.300 RESID 116 (G): H 8.625 8.625 8.865 -0.240 RESID 117 (T): N 120.009 120.009 113.510 6.499 RESID 117 (T): HA 5.556 5.556 5.647 -0.091 RESID 117 (T): C 171.619 171.619 173.307 -1.688 RESID 117 (T): CA 59.373 59.373 60.019 -0.646 RESID 117 (T): CB 72.777 72.777 72.638 0.139 RESID 117 (T): H 8.911 8.911 9.090 -0.179 RESID 118 (M): N 115.550 115.550 117.668 -2.118 RESID 118 (M): HA 4.889 4.889 5.288 -0.399 RESID 118 (M): C 172.707 172.707 173.989 -1.282 RESID 118 (M): CA 54.714 54.714 54.459 0.255 RESID 118 (M): CB 33.663 33.663 37.302 -3.639 RESID 118 (M): H 9.159 9.159 9.310 -0.151 RESID 119 (T): N 113.716 113.716 116.370 -2.654 RESID 119 (T): HA 4.682 4.682 4.877 -0.195 RESID 119 (T): C 173.952 173.952 173.607 0.345 RESID 119 (T): CA 61.395 61.395 61.365 0.030 RESID 119 (T): CB 71.746 71.746 71.614 0.132 RESID 119 (T): H 8.685 8.685 8.726 -0.041 RESID 120 (Y): N 129.153 129.153 125.192 3.961 RESID 120 (Y): HA 4.800 4.800 4.705 0.095 RESID 120 (Y): C 175.214 175.214 177.000 -1.786 RESID 120 (Y): CA 58.877 58.877 59.033 -0.156 RESID 120 (Y): CB 40.502 40.502 39.472 1.030 RESID 120 (Y): H 10.107 10.107 8.381 1.726 RESID 121 (A): N 119.947 119.947 123.780 -3.833 RESID 121 (A): HA 4.004 4.004 4.134 -0.130 RESID 121 (A): C 178.456 178.456 177.430 1.026 RESID 121 (A): CA 53.956 53.956 54.214 -0.258 RESID 121 (A): CB 18.710 18.710 19.040 -0.330 RESID 121 (A): H 8.704 8.704 8.396 0.308 RESID 122 (G): N 111.186 111.186 105.926 5.260 RESID 122 (G): C 173.949 173.949 173.186 0.763 RESID 122 (G): CA 45.002 45.002 45.290 -0.288 RESID 122 (G): H 8.792 8.792 8.036 0.756 RESID 123 (E): N 120.099 120.099 122.422 -2.323 RESID 123 (E): HA 4.705 4.705 4.412 0.293 RESID 123 (E): C 175.912 175.912 175.588 0.324 RESID 123 (E): CA 54.414 54.414 57.026 -2.612 RESID 123 (E): CB 32.784 32.784 30.474 2.310 RESID 123 (E): H 8.072 8.072 8.806 -0.734 RESID 124 (G): N 105.303 105.303 108.995 -3.692 RESID 124 (G): CA 43.802 43.802 44.725 -0.923 RESID 124 (G): H 7.939 7.939 8.047 -0.108 RESID 125 (P): HA 4.935 4.935 5.036 -0.101 RESID 125 (P): C 177.788 177.788 176.495 1.293 RESID 125 (P): CA 63.131 63.131 62.903 0.228 RESID 125 (P): CB 31.859 31.859 32.147 -0.288 RESID 126 (I): N 117.387 117.387 117.974 -0.587 RESID 126 (I): HA 4.899 4.899 4.662 0.236 RESID 126 (I): C 175.625 175.625 174.879 0.746 RESID 126 (I): CA 59.453 59.453 59.181 0.272 RESID 126 (I): CB 42.548 42.548 41.536 1.012 RESID 126 (I): H 9.599 9.599 8.877 0.722 RESID 127 (G): N 106.753 106.753 107.836 -1.083 RESID 127 (G): C 173.627 173.627 172.784 0.843 RESID 127 (G): CA 46.283 46.283 44.607 1.676 RESID 127 (G): H 8.840 8.840 8.545 0.295 RESID 128 (F): N 124.826 124.826 126.250 -1.424 RESID 128 (F): HA 4.944 4.944 5.367 -0.423 RESID 128 (F): C 173.087 173.087 173.221 -0.134 RESID 128 (F): CA 57.009 57.009 56.597 0.411 RESID 128 (F): CB 43.160 43.160 43.733 -0.573 RESID 128 (F): H 8.924 8.924 9.339 -0.415 RESID 129 (K): N 131.518 131.518 128.002 3.516 RESID 129 (K): HA 4.883 4.883 4.679 0.204 RESID 129 (K): C 173.863 173.863 174.224 -0.361 RESID 129 (K): CA 55.735 55.735 54.313 1.422 RESID 129 (K): CB 34.721 34.721 35.066 -0.345 RESID 129 (K): H 8.201 8.201 8.433 -0.232 RESID 130 (G): N 114.030 114.030 114.001 0.029 RESID 130 (G): C 171.951 171.951 172.688 -0.737 RESID 130 (G): CA 43.787 43.787 43.737 0.050 RESID 130 (G): H 9.325 9.325 8.735 0.590 RESID 131 (T): N 120.583 120.583 121.509 -0.926 RESID 131 (T): HA 4.939 4.939 5.148 -0.209 RESID 131 (T): C 173.118 173.118 173.986 -0.868 RESID 131 (T): CA 61.266 61.266 61.134 0.132 RESID 131 (T): CB 70.392 70.392 72.122 -1.730 RESID 131 (T): H 8.916 8.916 8.771 0.145 RESID 132 (L): N 130.774 130.774 127.805 2.969 RESID 132 (L): HA 3.500 3.500 3.693 -0.193 RESID 132 (L): C 176.574 176.574 177.044 -0.470 RESID 132 (L): CA 56.187 56.187 55.827 0.360 RESID 132 (L): CB 42.447 42.447 41.115 1.332 RESID 132 (L): H 8.527 8.527 8.384 0.143 N HA C CA CB H RESID 4 (Y): -4.428 -0.135 0.630 -0.223 -0.561 -0.470 RESID 5 (N): 0.118 0.127 1.204 -0.134 -2.613 -0.210 RESID 6 (V): 3.230 -0.027 0.076 0.291 -0.033 -0.198 RESID 7 (E): -2.942 -0.162 -0.521 -0.939 1.261 -0.109 RESID 8 (N): -4.674 0.175 -0.952 -1.272 2.205 -0.199 RESID 9 (Q): -0.608 -0.397 -0.722 -0.481 -0.323 -1.556 RESID 10 (W): 3.319 -0.038 -0.148 -0.788 0.002 0.336 RESID 11 (G): -0.720 ----- 0.049 0.303 ----- 0.704 RESID 12 (G): 1.849 ----- 0.444 -0.415 ----- 0.421 RESID 13 (S): -5.232 -0.286 0.771 1.310 -0.441 -0.100 RESID 14 (S): 1.377 0.414 0.739 -1.732 1.320 -0.521 RESID 15 (A): 2.693 -0.069 ----- 0.474 -1.196 0.032 RESID 16 (P): ----- -0.002 -0.183 -0.240 -0.371 ----- RESID 17 (W): -0.014 -0.594 -0.170 0.129 -0.720 0.042 RESID 18 (N): -0.826 -0.058 -0.121 -0.753 0.970 -0.074 RESID 19 (E): -0.266 -0.344 0.366 1.536 0.303 0.116 RESID 20 (G): 0.319 ----- 1.059 0.322 ----- -0.085 RESID 21 (G): 1.897 ----- -0.200 -0.369 ----- 0.699 RESID 22 (Q): -1.286 0.492 1.429 0.315 -1.251 0.269 RESID 23 (W): 3.899 0.063 ----- 0.678 -1.042 0.483 RESID 24 (E): 2.258 0.084 -1.036 0.534 -1.994 0.828 RESID 25 (I): -3.247 0.403 1.236 0.013 0.763 0.035 RESID 26 (G): -2.033 ----- -2.979 -1.045 ----- -4.558 RESID 27 (S): -3.521 0.571 -1.342 -4.345 0.772 -0.747 RESID 28 (R): -1.459 0.370 -1.629 -0.999 1.285 -0.729 RESID 29 (S): -0.528 -0.129 -0.094 -0.348 -0.506 0.011 RESID 30 (D): -1.909 -0.149 0.317 -1.183 -0.327 0.256 RESID 31 (Q): 0.085 -0.074 -0.277 -0.460 2.690 -0.497 RESID 32 (N): 0.782 0.066 0.666 -0.257 -0.791 0.202 RESID 33 (V): 0.865 -0.472 -0.966 1.510 0.519 -0.311 RESID 34 (V): -6.680 0.261 1.150 -1.493 0.245 -0.230 RESID 35 (A): 1.395 -0.436 0.994 2.165 -0.627 -0.079 RESID 36 (I): -3.680 -0.231 -0.789 1.109 0.858 -0.740 RESID 37 (N): -0.846 -0.024 1.155 0.343 -2.349 -0.316 RESID 38 (V): -4.760 0.211 1.470 -2.031 0.223 0.237 RESID 39 (E): -3.848 -0.206 -0.164 0.498 -0.826 -0.274 RESID 40 (S): -3.618 -0.010 0.086 -1.209 1.675 0.114 RESID 41 (G): 3.022 ----- -0.020 -0.559 ----- 0.818 RESID 42 (D): 2.414 -0.109 0.173 -1.130 -3.718 1.106 RESID 43 (D): -5.012 -0.333 -0.489 0.593 -0.818 0.382 RESID 44 (G): -2.437 ----- -0.968 -0.192 ----- 1.176 RESID 45 (Q): 3.277 -0.029 0.300 0.162 -1.674 -0.814 RESID 46 (T): -2.197 0.099 1.885 -0.556 2.946 2.620 RESID 47 (L): -10.071 0.184 0.305 -0.804 5.261 -0.210 RESID 48 (N): -4.173 0.043 -0.383 0.599 1.013 -0.053 RESID 49 (G): -0.125 ----- -0.046 0.285 ----- -0.071 RESID 50 (T): 1.887 0.278 -0.721 -2.417 0.841 -0.045 RESID 51 (M): -10.991 -0.094 -1.133 0.746 -2.514 -0.210 RESID 52 (T): -8.047 -0.146 0.333 -0.020 1.153 -0.104 RESID 53 (Y): 2.647 -0.158 -1.165 0.795 0.470 1.501 RESID 54 (A): -4.297 -0.368 0.546 0.427 -0.295 0.152 RESID 55 (G): -0.218 ----- -0.655 -1.032 ----- -0.092 RESID 56 (E): -0.133 -0.030 -0.255 -0.559 0.517 0.280 RESID 57 (G): -2.587 ----- ----- 0.480 ----- -0.276 RESID 58 (P): ----- 0.382 1.467 -0.263 -0.257 ----- RESID 59 (I): -1.150 -0.009 0.275 0.660 0.396 0.730 RESID 60 (G): -0.653 ----- 1.328 1.606 ----- 0.456 RESID 61 (F): -1.830 -0.254 -0.117 0.292 -0.050 -0.173 RESID 62 (R): 1.989 0.004 -0.569 0.814 -1.527 -0.105 RESID 63 (A): -6.403 -0.084 0.488 -0.159 1.929 -0.276 RESID 64 (T): -1.397 -0.401 -0.775 0.175 -0.633 -0.298 RESID 65 (L): -0.358 -0.690 0.221 0.696 -0.303 -0.134 RESID 66 (L): 0.121 0.088 0.024 -0.833 0.069 0.481 RESID 67 (G): 0.477 ----- 0.254 -0.722 ----- -0.776 RESID 68 (N): 4.119 0.064 -0.851 0.389 -0.462 0.523 RESID 69 (N): 0.108 -0.252 -2.669 0.951 -0.343 -0.136 RESID 70 (S): -0.709 0.289 0.489 -1.034 -1.299 0.424 RESID 71 (Y): -0.291 0.009 ----- 0.055 -0.241 -0.198 RESID 72 (E): 0.887 -0.050 0.766 0.300 -2.527 -0.375 RESID 73 (V): 1.537 -0.333 0.786 0.735 -0.448 -0.560 RESID 74 (E): -0.312 -0.087 -0.462 -0.304 1.378 0.076 RESID 75 (N): -3.307 -0.016 -0.880 -0.521 2.413 0.100 RESID 76 (Q): 1.968 -0.329 -0.581 -0.610 -1.591 -1.503 RESID 77 (W): 3.561 0.056 0.253 -0.805 -0.984 0.142 RESID 78 (G): -1.562 ----- -0.750 -0.334 ----- -0.006 RESID 79 (G): -1.261 ----- -1.857 -1.272 ----- -0.301 RESID 80 (D): -3.173 -0.117 1.150 0.587 1.040 -0.415 RESID 81 (S): -1.513 0.143 -1.111 -0.888 -0.198 0.309 RESID 82 (A): -0.029 -0.102 ----- 0.060 0.292 0.043 RESID 83 (P): ----- 0.091 0.419 0.419 -0.123 ----- RESID 84 (W): 2.124 -0.094 0.435 0.167 -1.192 0.393 RESID 85 (H): -2.455 -0.056 -0.192 -1.546 -1.461 -0.037 RESID 86 (S): -0.396 0.129 1.288 0.301 -0.227 0.194 RESID 87 (G): 5.447 ----- 0.513 -0.392 ----- 0.419 RESID 88 (G): 1.109 ----- -0.986 -0.252 ----- 0.079 RESID 89 (N): -2.347 0.339 0.380 -1.555 -2.031 -0.114 RESID 90 (W): 4.022 -0.054 0.315 -1.184 -1.252 -0.187 RESID 91 (I): 1.178 0.588 0.311 -0.103 0.609 0.763 RESID 92 (L): -4.221 0.320 -1.352 -1.373 2.271 -0.260 RESID 93 (G): -3.660 ----- -2.391 -2.248 ----- -5.003 RESID 94 (S): -2.917 0.460 0.834 -3.687 1.843 -0.804 RESID 95 (R): 1.544 0.132 -1.196 0.218 0.676 1.263 RESID 96 (E): -3.493 0.235 -0.434 -2.518 0.274 -0.263 RESID 97 (N): 1.259 -0.247 -0.040 0.174 -0.192 0.302 RESID 98 (Q): -1.561 -0.062 -0.575 0.047 0.026 0.112 RESID 99 (N): 0.334 0.079 0.409 0.325 -0.673 0.128 RESID 100 (V): 2.706 -0.166 -1.489 0.522 0.555 0.662 RESID 101 (V): -7.321 0.163 1.056 -1.527 -0.607 0.020 RESID 102 (A): 0.389 -0.330 1.099 2.562 -0.665 -0.088 RESID 103 (I): -3.685 -0.331 -0.732 1.690 0.728 -0.553 RESID 104 (N): -0.362 0.139 1.149 0.490 -1.314 -0.231 RESID 105 (V): -3.839 0.063 1.436 -1.782 0.143 0.141 RESID 106 (E): -4.893 -0.418 0.391 0.043 -0.863 -0.151 RESID 107 (S): -2.807 0.304 1.105 -1.099 0.719 0.011 RESID 108 (G): 4.387 ----- -0.547 -0.611 ----- 0.707 RESID 109 (D): 1.525 -0.053 0.790 -0.771 -3.301 0.923 RESID 110 (D): -4.207 -0.492 -0.482 0.904 -1.611 0.511 RESID 111 (G): -2.148 ----- -1.125 -0.399 ----- 0.481 RESID 112 (Q): 2.351 -0.010 0.632 0.065 -1.567 -1.006 RESID 113 (T): 3.018 0.131 0.775 -0.059 1.613 2.519 RESID 114 (L): -6.143 0.010 -0.197 -1.308 4.968 -0.169 RESID 115 (N): -3.703 0.073 -0.414 0.192 1.268 0.902 RESID 116 (G): 0.227 ----- 0.098 0.300 ----- -0.240 RESID 117 (T): 6.499 -0.091 -1.688 -0.646 0.139 -0.179 RESID 118 (M): -2.118 -0.399 -1.282 0.255 -3.639 -0.151 RESID 119 (T): -2.654 -0.195 0.345 0.030 0.132 -0.041 RESID 120 (Y): 3.961 0.095 -1.786 -0.156 1.030 1.726 RESID 121 (A): -3.833 -0.130 1.026 -0.258 -0.330 0.308 RESID 122 (G): 5.260 ----- 0.763 -0.288 ----- 0.756 RESID 123 (E): -2.323 0.293 0.324 -2.612 2.310 -0.734 RESID 124 (G): -3.692 ----- ----- -0.923 ----- -0.108 RESID 125 (P): ----- -0.101 1.293 0.228 -0.288 ----- RESID 126 (I): -0.587 0.236 0.746 0.272 1.012 0.722 RESID 127 (G): -1.083 ----- 0.843 1.676 ----- 0.295 RESID 128 (F): -1.424 -0.423 -0.134 0.411 -0.573 -0.415 RESID 129 (K): 3.516 0.204 -0.361 1.422 -0.345 -0.232 RESID 130 (G): 0.029 ----- -0.737 0.050 ----- 0.590 RESID 131 (T): -0.926 -0.209 -0.868 0.132 -1.730 0.145 RESID 132 (L): 2.969 -0.193 -0.470 0.360 1.332 0.143 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 126 Average Difference: 0.821 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 154 Average Difference: 0.000 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 124 Average Difference: 0.032 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 130 Average Difference: 0.207 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 106 Average Difference: 0.030 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.856 ppm Count: 126 Average Difference: -0.010 +/- 0.860 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 123.120 0.082 RESID 3 (L): HA 5.157 5.157 5.176 -0.019 RESID 3 (L): C 175.786 175.786 174.781 1.005 RESID 3 (L): CA 54.284 54.284 53.812 0.472 RESID 3 (L): CB 43.330 43.330 44.022 -0.692 RESID 3 (L): H 8.711 8.711 8.356 0.355 RESID 4 (Y): N 120.906 120.906 124.068 -3.162 RESID 4 (Y): HA 5.024 5.024 5.033 -0.009 RESID 4 (Y): C 175.953 175.953 174.994 0.959 RESID 4 (Y): CA 56.377 56.377 56.272 0.105 RESID 4 (Y): CB 41.655 41.655 41.923 -0.268 RESID 4 (Y): H 9.142 9.142 9.527 -0.385 RESID 5 (N): N 120.496 120.496 120.542 -0.046 RESID 5 (N): HA 5.116 5.116 4.869 0.247 RESID 5 (N): C 174.953 174.953 174.024 0.929 RESID 5 (N): CA 52.947 52.947 53.108 -0.161 RESID 5 (N): CB 38.891 38.891 39.622 -0.731 RESID 5 (N): H 8.787 8.787 9.072 -0.285 RESID 6 (V): N 127.428 127.428 125.073 2.355 RESID 6 (V): HA 4.362 4.362 4.438 -0.076 RESID 6 (V): C 174.955 174.955 174.558 0.397 RESID 6 (V): CA 61.433 61.433 61.263 0.170 RESID 6 (V): CB 33.331 33.331 33.348 -0.017 RESID 6 (V): H 8.806 8.806 8.580 0.226 RESID 7 (E): N 124.355 124.355 126.588 -2.233 RESID 7 (E): HA 4.982 4.982 4.923 0.059 RESID 7 (E): C 174.551 174.551 174.903 -0.352 RESID 7 (E): CA 53.789 53.789 54.604 -0.815 RESID 7 (E): CB 34.567 34.567 32.621 1.946 RESID 7 (E): H 8.800 8.800 8.920 -0.120 RESID 8 (N): N 116.231 116.231 121.737 -5.506 RESID 8 (N): HA 6.041 6.041 5.618 0.423 RESID 8 (N): C 172.709 172.709 173.549 -0.840 RESID 8 (N): CA 51.617 51.617 52.425 -0.808 RESID 8 (N): CB 45.585 45.585 42.898 2.687 RESID 8 (N): H 9.320 9.320 9.135 0.185 RESID 9 (Q): N 120.762 120.762 123.617 -2.855 RESID 9 (Q): HA 4.174 4.174 4.422 -0.248 RESID 9 (Q): C 173.454 173.454 174.008 -0.554 RESID 9 (Q): CA 53.960 53.960 54.114 -0.154 RESID 9 (Q): CB 30.691 30.691 30.589 0.102 RESID 9 (Q): H 6.887 6.887 8.530 -1.643 RESID 10 (W): N 127.775 127.775 124.172 3.603 RESID 10 (W): HA 4.988 4.988 5.115 -0.127 RESID 10 (W): C 175.281 175.281 176.280 -0.999 RESID 10 (W): CA 56.293 56.293 56.232 0.061 RESID 10 (W): CB 29.742 29.742 30.175 -0.433 RESID 10 (W): H 8.518 8.518 7.701 0.817 RESID 11 (G): N 107.838 107.838 109.791 -1.953 RESID 11 (G): C 174.733 174.733 175.880 -1.147 RESID 11 (G): CA 44.836 44.836 46.550 -1.714 RESID 11 (G): H 8.461 8.461 8.867 -0.406 RESID 12 (G): N 109.696 109.696 110.103 -0.407 RESID 12 (G): C 174.133 174.133 175.130 -0.997 RESID 12 (G): CA 43.789 43.789 44.911 -1.122 RESID 12 (G): H 8.138 8.138 8.289 -0.151 RESID 13 (S): N 111.308 111.308 113.157 -1.849 RESID 13 (S): HA 4.092 4.092 3.951 0.141 RESID 13 (S): C 175.622 175.622 174.804 0.818 RESID 13 (S): CA 60.494 60.494 59.715 0.779 RESID 13 (S): CB 63.028 63.028 62.966 0.062 RESID 13 (S): H 8.215 8.215 7.777 0.438 RESID 14 (S): N 115.290 115.290 114.153 1.137 RESID 14 (S): HA 4.566 4.566 4.430 0.136 RESID 14 (S): C 173.532 173.532 173.769 -0.237 RESID 14 (S): CA 57.317 57.317 57.709 -0.392 RESID 14 (S): CB 63.230 63.230 63.692 -0.462 RESID 14 (S): H 8.213 8.213 8.080 0.133 RESID 15 (A): N 126.470 126.470 125.760 0.710 RESID 15 (A): HA 4.403 4.403 4.525 -0.122 RESID 15 (A): CA 50.464 50.464 50.386 0.078 RESID 15 (A): CB 18.229 18.229 18.329 -0.100 RESID 15 (A): H 7.308 7.308 7.571 -0.263 RESID 16 (P): HA 4.409 4.409 4.197 0.212 RESID 16 (P): C 175.627 175.627 175.269 0.358 RESID 16 (P): CA 62.392 62.392 62.211 0.181 RESID 16 (P): CB 32.137 32.137 32.461 -0.324 RESID 17 (W): N 120.228 120.228 119.534 0.694 RESID 17 (W): HA 4.318 4.318 4.291 0.027 RESID 17 (W): C 175.951 175.951 175.919 0.032 RESID 17 (W): CA 56.915 56.915 57.071 -0.156 RESID 17 (W): CB 29.409 29.409 29.975 -0.566 RESID 17 (W): H 8.380 8.380 8.097 0.283 RESID 18 (N): N 120.663 120.663 123.924 -3.261 RESID 18 (N): HA 5.086 5.086 4.940 0.146 RESID 18 (N): C 174.793 174.793 174.401 0.392 RESID 18 (N): CA 51.601 51.601 51.906 -0.305 RESID 18 (N): CB 42.648 42.648 39.560 3.088 RESID 18 (N): H 9.094 9.094 8.663 0.431 RESID 19 (E): N 122.202 122.202 124.812 -2.610 RESID 19 (E): HA 4.139 4.139 4.759 -0.620 RESID 19 (E): C 176.869 176.869 176.835 0.034 RESID 19 (E): CA 58.600 58.600 56.254 2.346 RESID 19 (E): CB 29.382 29.382 29.720 -0.338 RESID 19 (E): H 9.013 9.013 8.904 0.109 RESID 20 (G): N 112.893 112.893 112.283 0.610 RESID 20 (G): C 174.878 174.878 173.042 1.836 RESID 20 (G): CA 44.995 44.995 44.943 0.052 RESID 20 (G): H 8.926 8.926 8.366 0.560 RESID 21 (G): N 110.354 110.354 106.781 3.573 RESID 21 (G): C 171.623 171.623 171.989 -0.366 RESID 21 (G): CA 44.398 44.398 45.114 -0.716 RESID 21 (G): H 8.258 8.258 7.690 0.568 RESID 22 (Q): N 117.541 117.541 119.107 -1.566 RESID 22 (Q): HA 5.677 5.677 5.101 0.576 RESID 22 (Q): C 175.957 175.957 174.760 1.197 RESID 22 (Q): CA 54.944 54.944 55.049 -0.105 RESID 22 (Q): CB 31.085 31.085 33.651 -2.566 RESID 22 (Q): H 8.564 8.564 8.580 -0.016 RESID 23 (W): N 127.208 127.208 121.060 6.148 RESID 23 (W): HA 5.199 5.199 5.126 0.073 RESID 23 (W): CA 54.531 54.531 54.294 0.237 RESID 23 (W): CB 31.683 31.683 32.168 -0.485 RESID 23 (W): H 9.347 9.347 9.350 -0.003 RESID 24 (E): N 123.504 123.504 120.885 2.619 RESID 24 (E): HA 5.508 5.508 5.420 0.088 RESID 24 (E): C 174.222 174.222 175.889 -1.667 RESID 24 (E): CA 55.591 55.591 55.706 -0.115 RESID 24 (E): CB 30.615 30.615 31.666 -1.051 RESID 24 (E): H 9.296 9.296 8.575 0.721 RESID 25 (I): N 123.447 123.447 124.135 -0.688 RESID 25 (I): HA 3.436 3.436 3.682 -0.246 RESID 25 (I): C 175.790 175.790 173.903 1.887 RESID 25 (I): CA 59.627 59.627 59.754 -0.127 RESID 25 (I): CB 40.952 40.952 41.276 -0.324 RESID 25 (I): H 8.635 8.635 8.551 0.084 RESID 26 (G): N 111.544 111.544 111.622 -0.078 RESID 26 (G): C 172.122 172.122 174.576 -2.454 RESID 26 (G): CA 44.078 44.078 44.098 -0.020 RESID 26 (G): H 3.381 3.381 6.271 -2.890 RESID 27 (S): N 112.279 112.279 117.898 -5.619 RESID 27 (S): HA 4.876 4.876 4.525 0.351 RESID 27 (S): C 174.113 174.113 175.096 -0.983 RESID 27 (S): CA 56.954 56.954 58.365 -1.411 RESID 27 (S): CB 64.554 64.554 64.068 0.486 RESID 27 (S): H 8.212 8.212 8.939 -0.727 RESID 28 (R): N 120.872 120.872 122.116 -1.244 RESID 28 (R): HA 4.763 4.763 4.288 0.475 RESID 28 (R): C 176.119 176.119 175.714 0.405 RESID 28 (R): CA 55.117 55.117 57.574 -2.457 RESID 28 (R): CB 31.830 31.830 29.876 1.954 RESID 28 (R): H 7.849 7.849 8.118 -0.269 RESID 29 (S): N 118.985 118.985 123.461 -4.476 RESID 29 (S): HA 4.192 4.192 4.582 -0.390 RESID 29 (S): C 174.622 174.622 174.869 -0.247 RESID 29 (S): CA 60.072 60.072 59.498 0.574 RESID 29 (S): CB 62.876 62.876 63.639 -0.763 RESID 29 (S): H 8.892 8.892 8.833 0.059 RESID 30 (D): N 117.632 117.632 118.619 -0.987 RESID 30 (D): HA 4.618 4.618 4.778 -0.160 RESID 30 (D): C 175.101 175.101 175.102 -0.001 RESID 30 (D): CA 53.052 53.052 54.262 -1.210 RESID 30 (D): CB 40.523 40.523 42.276 -1.752 RESID 30 (D): H 8.441 8.441 8.152 0.289 RESID 31 (Q): N 118.273 118.273 119.065 -0.792 RESID 31 (Q): HA 4.485 4.485 4.458 0.027 RESID 31 (Q): C 173.453 173.453 173.936 -0.483 RESID 31 (Q): CA 54.868 54.868 55.084 -0.216 RESID 31 (Q): CB 33.249 33.249 31.427 1.822 RESID 31 (Q): H 7.029 7.029 7.640 -0.611 RESID 32 (N): N 120.865 120.865 119.763 1.102 RESID 32 (N): HA 5.120 5.120 4.961 0.159 RESID 32 (N): C 175.198 175.198 174.484 0.714 RESID 32 (N): CA 51.869 51.869 52.649 -0.780 RESID 32 (N): CB 39.630 39.630 40.443 -0.813 RESID 32 (N): H 8.713 8.713 8.653 0.060 RESID 33 (V): N 122.111 122.111 120.026 2.085 RESID 33 (V): HA 3.705 3.705 4.179 -0.474 RESID 33 (V): C 174.950 174.950 175.589 -0.639 RESID 33 (V): CA 63.847 63.847 62.728 1.119 RESID 33 (V): CB 32.350 32.350 32.220 0.130 RESID 33 (V): H 8.542 8.542 8.828 -0.286 RESID 34 (V): N 113.282 113.282 118.722 -5.440 RESID 34 (V): HA 4.645 4.645 4.776 -0.131 RESID 34 (V): C 175.574 175.574 175.237 0.337 RESID 34 (V): CA 59.974 59.974 61.144 -1.170 RESID 34 (V): CB 33.029 33.029 33.779 -0.750 RESID 34 (V): H 8.744 8.744 8.572 0.172 RESID 35 (A): N 122.102 122.102 122.634 -0.532 RESID 35 (A): HA 4.803 4.803 5.190 -0.387 RESID 35 (A): C 175.947 175.947 174.903 1.044 RESID 35 (A): CA 53.250 53.250 51.100 2.150 RESID 35 (A): CB 21.628 21.628 22.565 -0.937 RESID 35 (A): H 7.677 7.677 7.894 -0.217 RESID 36 (I): N 118.005 118.005 121.743 -3.738 RESID 36 (I): HA 4.028 4.028 4.360 -0.332 RESID 36 (I): C 173.116 173.116 173.722 -0.606 RESID 36 (I): CA 62.182 62.182 61.015 1.167 RESID 36 (I): CB 42.485 42.485 41.984 0.501 RESID 36 (I): H 8.126 8.126 8.690 -0.564 RESID 37 (N): N 125.632 125.632 125.790 -0.158 RESID 37 (N): HA 5.681 5.681 5.900 -0.219 RESID 37 (N): C 174.854 174.854 173.449 1.405 RESID 37 (N): CA 52.530 52.530 52.332 0.198 RESID 37 (N): CB 38.853 38.853 41.727 -2.874 RESID 37 (N): H 8.577 8.577 8.727 -0.150 RESID 38 (V): N 114.223 114.223 118.563 -4.340 RESID 38 (V): HA 5.203 5.203 4.912 0.291 RESID 38 (V): C 174.854 174.854 173.006 1.848 RESID 38 (V): CA 57.980 57.980 59.860 -1.880 RESID 38 (V): CB 36.044 36.044 35.811 0.233 RESID 38 (V): H 8.874 8.874 8.801 0.073 RESID 39 (E): N 118.277 118.277 121.840 -3.563 RESID 39 (E): HA 5.082 5.082 5.186 -0.104 RESID 39 (E): C 174.548 174.548 174.894 -0.346 RESID 39 (E): CA 54.993 54.993 54.183 0.810 RESID 39 (E): CB 33.578 33.578 34.583 -1.005 RESID 39 (E): H 8.761 8.761 9.206 -0.445 RESID 40 (S): N 114.960 114.960 120.013 -5.053 RESID 40 (S): HA 5.265 5.265 4.999 0.266 RESID 40 (S): C 175.783 175.783 175.803 -0.020 RESID 40 (S): CA 55.880 55.880 58.142 -2.262 RESID 40 (S): CB 65.911 65.911 63.901 2.010 RESID 40 (S): H 8.500 8.500 8.762 -0.262 RESID 41 (G): N 117.567 117.567 115.010 2.557 RESID 41 (G): C 174.119 174.119 174.029 0.090 RESID 41 (G): CA 44.688 44.688 45.166 -0.478 RESID 41 (G): H 9.533 9.533 8.832 0.701 RESID 42 (D): N 122.141 122.141 119.724 2.417 RESID 42 (D): HA 4.800 4.800 4.849 -0.049 RESID 42 (D): C 176.121 176.121 175.681 0.440 RESID 42 (D): CA 52.146 52.146 53.371 -1.225 RESID 42 (D): CB 39.354 39.354 43.036 -3.682 RESID 42 (D): H 8.644 8.644 7.606 1.038 RESID 43 (D): N 116.025 116.025 121.670 -5.645 RESID 43 (D): HA 4.229 4.229 4.618 -0.389 RESID 43 (D): C 176.018 176.018 176.627 -0.609 RESID 43 (D): CA 55.249 55.249 54.225 1.024 RESID 43 (D): CB 38.559 38.559 38.706 -0.147 RESID 43 (D): H 9.111 9.111 8.694 0.417 RESID 44 (G): N 104.263 104.263 107.584 -3.321 RESID 44 (G): C 173.922 173.922 175.373 -1.451 RESID 44 (G): CA 45.301 45.301 45.886 -0.585 RESID 44 (G): H 9.063 9.063 8.267 0.796 RESID 45 (Q): N 121.691 121.691 119.843 1.848 RESID 45 (Q): HA 4.086 4.086 4.038 0.048 RESID 45 (Q): C 176.284 176.284 176.003 0.281 RESID 45 (Q): CA 58.118 58.118 58.436 -0.318 RESID 45 (Q): CB 27.674 27.674 29.324 -1.650 RESID 45 (Q): H 7.356 7.356 8.389 -1.033 RESID 46 (T): N 111.843 111.843 113.146 -1.303 RESID 46 (T): HA 5.355 5.355 5.537 -0.182 RESID 46 (T): C 174.451 174.451 173.136 1.315 RESID 46 (T): CA 59.644 59.644 59.923 -0.279 RESID 46 (T): CB 72.714 72.714 70.188 2.526 RESID 46 (T): H 10.123 10.123 7.598 2.525 RESID 47 (L): N 119.302 119.302 129.733 -10.431 RESID 47 (L): HA 4.807 4.807 4.706 0.101 RESID 47 (L): C 175.487 175.487 175.081 0.406 RESID 47 (L): CA 53.070 53.070 53.990 -0.920 RESID 47 (L): CB 48.003 48.003 43.276 4.726 RESID 47 (L): H 8.364 8.364 8.731 -0.367 RESID 48 (N): N 116.844 116.844 121.343 -4.499 RESID 48 (N): HA 5.729 5.729 6.012 -0.283 RESID 48 (N): C 174.460 174.460 175.227 -0.767 RESID 48 (N): CA 52.739 52.739 51.392 1.347 RESID 48 (N): CB 43.413 43.413 42.434 0.978 RESID 48 (N): H 8.748 8.748 8.850 -0.102 RESID 49 (G): N 109.417 109.417 109.013 0.404 RESID 49 (G): C 172.126 172.126 172.134 -0.008 RESID 49 (G): CA 46.491 46.491 46.177 0.314 RESID 49 (G): H 8.744 8.744 8.911 -0.167 RESID 50 (T): N 119.162 119.162 113.006 6.156 RESID 50 (T): HA 5.556 5.556 5.507 0.049 RESID 50 (T): C 171.790 171.790 172.835 -1.045 RESID 50 (T): CA 59.371 59.371 60.113 -0.742 RESID 50 (T): CB 72.799 72.799 72.630 0.169 RESID 50 (T): H 8.799 8.799 9.001 -0.202 RESID 51 (M): N 115.232 115.232 122.735 -7.503 RESID 51 (M): HA 4.886 4.886 4.982 -0.096 RESID 51 (M): C 172.708 172.708 173.796 -1.088 RESID 51 (M): CA 54.722 54.722 54.234 0.488 RESID 51 (M): CB 34.557 34.557 37.156 -2.599 RESID 51 (M): H 9.062 9.062 9.069 -0.007 RESID 52 (T): N 113.697 113.697 123.326 -9.629 RESID 52 (T): HA 4.682 4.682 4.699 -0.017 RESID 52 (T): C 173.952 173.952 173.272 0.680 RESID 52 (T): CA 61.395 61.395 61.221 0.174 RESID 52 (T): CB 71.734 71.734 71.220 0.514 RESID 52 (T): H 8.685 8.685 8.854 -0.169 RESID 53 (Y): N 129.086 129.086 125.351 3.735 RESID 53 (Y): HA 4.800 4.800 4.896 -0.096 RESID 53 (Y): C 175.214 175.214 176.516 -1.302 RESID 53 (Y): CA 58.881 58.881 58.141 0.740 RESID 53 (Y): CB 40.512 40.512 39.545 0.967 RESID 53 (Y): H 10.112 10.112 8.848 1.264 RESID 54 (A): N 119.947 119.947 123.495 -3.548 RESID 54 (A): HA 4.002 4.002 4.279 -0.277 RESID 54 (A): C 178.285 178.285 177.801 0.484 RESID 54 (A): CA 53.971 53.971 53.156 0.815 RESID 54 (A): CB 18.717 18.717 18.308 0.409 RESID 54 (A): H 8.704 8.704 8.401 0.303 RESID 55 (G): N 110.940 110.940 111.719 -0.779 RESID 55 (G): C 173.903 173.903 174.361 -0.458 RESID 55 (G): CA 45.016 45.016 45.496 -0.480 RESID 55 (G): H 8.745 8.745 8.632 0.113 RESID 56 (E): N 120.073 120.073 119.973 0.100 RESID 56 (E): HA 4.709 4.709 4.734 -0.025 RESID 56 (E): C 175.906 175.906 176.322 -0.416 RESID 56 (E): CA 54.423 54.423 54.981 -0.558 RESID 56 (E): CB 32.824 32.824 32.202 0.623 RESID 56 (E): H 8.039 8.039 7.805 0.234 RESID 57 (G): N 105.298 105.298 108.653 -3.355 RESID 57 (G): CA 43.802 43.802 43.618 0.184 RESID 57 (G): H 7.937 7.937 8.383 -0.446 RESID 58 (P): HA 4.934 4.934 4.716 0.218 RESID 58 (P): C 177.785 177.785 176.538 1.247 RESID 58 (P): CA 63.132 63.132 62.808 0.324 RESID 58 (P): CB 31.840 31.840 32.603 -0.763 RESID 59 (I): N 117.386 117.386 116.516 0.870 RESID 59 (I): HA 4.988 4.988 4.725 0.263 RESID 59 (I): C 175.688 175.688 175.319 0.369 RESID 59 (I): CA 59.543 59.543 59.185 0.358 RESID 59 (I): CB 42.288 42.288 41.252 1.036 RESID 59 (I): H 9.600 9.600 8.849 0.751 RESID 60 (G): N 107.164 107.164 108.326 -1.162 RESID 60 (G): C 173.787 173.787 172.578 1.209 RESID 60 (G): CA 46.235 46.235 44.581 1.654 RESID 60 (G): H 8.957 8.957 8.626 0.331 RESID 61 (F): N 124.597 124.597 125.299 -0.702 RESID 61 (F): HA 5.223 5.223 5.275 -0.052 RESID 61 (F): C 173.126 173.126 173.231 -0.105 RESID 61 (F): CA 56.861 56.861 56.762 0.099 RESID 61 (F): CB 43.217 43.217 43.275 -0.058 RESID 61 (F): H 8.788 8.788 9.065 -0.277 RESID 62 (R): N 129.706 129.706 127.630 2.076 RESID 62 (R): HA 5.132 5.132 5.203 -0.071 RESID 62 (R): C 172.456 172.456 173.017 -0.561 RESID 62 (R): CA 54.954 54.954 53.969 0.985 RESID 62 (R): CB 32.870 32.870 34.216 -1.346 RESID 62 (R): H 8.405 8.405 8.299 0.106 RESID 63 (A): N 122.744 122.744 129.130 -6.386 RESID 63 (A): HA 5.345 5.345 5.348 -0.003 RESID 63 (A): C 176.120 176.120 175.528 0.592 RESID 63 (A): CA 49.919 49.919 49.889 0.030 RESID 63 (A): CB 24.773 24.773 22.910 1.863 RESID 63 (A): H 8.628 8.628 8.763 -0.135 RESID 64 (T): N 116.855 116.855 118.226 -1.371 RESID 64 (T): HA 4.848 4.848 5.297 -0.449 RESID 64 (T): C 172.957 172.957 173.445 -0.488 RESID 64 (T): CA 61.211 61.211 61.039 0.172 RESID 64 (T): CB 71.064 71.064 71.543 -0.479 RESID 64 (T): H 8.315 8.315 8.528 -0.213 RESID 65 (L): N 129.360 129.360 129.399 -0.039 RESID 65 (L): HA 3.362 3.362 3.895 -0.533 RESID 65 (L): C 176.459 176.459 176.230 0.229 RESID 65 (L): CA 55.687 55.687 54.500 1.187 RESID 65 (L): CB 41.711 41.711 42.274 -0.563 RESID 65 (L): H 8.877 8.877 8.778 0.099 RESID 66 (L): N 128.683 128.683 128.209 0.474 RESID 66 (L): HA 4.376 4.376 4.313 0.063 RESID 66 (L): C 177.621 177.621 177.242 0.379 RESID 66 (L): CA 54.700 54.700 55.655 -0.955 RESID 66 (L): CB 42.302 42.302 42.328 -0.026 RESID 66 (L): H 9.320 9.320 9.072 0.248 RESID 67 (G): N 105.361 105.361 106.641 -1.280 RESID 67 (G): C 173.618 173.618 174.383 -0.765 RESID 67 (G): CA 43.367 43.367 45.034 -1.667 RESID 67 (G): H 6.639 6.639 8.086 -1.447 RESID 68 (N): N 121.848 121.848 118.048 3.800 RESID 68 (N): HA 4.331 4.331 4.822 -0.491 RESID 68 (N): C 174.316 174.316 174.864 -0.548 RESID 68 (N): CA 54.552 54.552 51.755 2.797 RESID 68 (N): CB 37.165 37.165 38.432 -1.267 RESID 68 (N): H 9.236 9.236 8.113 1.123 RESID 69 (N): N 109.509 109.509 111.923 -2.414 RESID 69 (N): HA 4.080 4.080 4.394 -0.314 RESID 69 (N): C 171.456 171.456 174.075 -2.619 RESID 69 (N): CA 55.750 55.750 55.008 0.742 RESID 69 (N): CB 37.306 37.306 37.178 0.128 RESID 69 (N): H 8.651 8.651 8.526 0.125 RESID 70 (S): N 113.479 113.479 116.468 -2.989 RESID 70 (S): HA 5.437 5.437 5.119 0.318 RESID 70 (S): C 173.750 173.750 173.598 0.152 RESID 70 (S): CA 57.139 57.139 59.580 -2.441 RESID 70 (S): CB 63.818 63.818 64.400 -0.582 RESID 70 (S): H 7.693 7.693 7.415 0.278 RESID 71 (Y): N 123.132 123.132 122.975 0.157 RESID 71 (Y): HA 5.143 5.143 5.145 -0.002 RESID 71 (Y): CA 56.648 56.648 56.527 0.121 RESID 71 (Y): CB 42.445 42.445 41.691 0.754 RESID 71 (Y): H 9.326 9.326 9.624 -0.298 RESID 72 (E): N 122.396 122.396 123.839 -1.443 RESID 72 (E): HA 4.806 4.806 4.673 0.133 RESID 72 (E): C 175.698 175.698 175.215 0.483 RESID 72 (E): CA 55.167 55.167 55.798 -0.631 RESID 72 (E): CB 30.184 30.184 31.012 -0.829 RESID 72 (E): H 8.624 8.624 9.083 -0.459 RESID 73 (V): N 128.513 128.513 128.295 0.218 RESID 73 (V): HA 4.199 4.199 4.385 -0.186 RESID 73 (V): C 175.369 175.369 174.502 0.867 RESID 73 (V): CA 61.480 61.480 60.768 0.712 RESID 73 (V): CB 33.333 33.333 33.472 -0.140 RESID 73 (V): H 8.564 8.564 9.083 -0.519 RESID 74 (E): N 124.842 124.842 126.660 -1.818 RESID 74 (E): HA 5.087 5.087 5.037 0.050 RESID 74 (E): C 174.415 174.415 175.029 -0.614 RESID 74 (E): CA 54.337 54.337 54.685 -0.348 RESID 74 (E): CB 35.157 35.157 32.459 2.698 RESID 74 (E): H 9.011 9.011 8.850 0.161 RESID 75 (N): N 116.136 116.136 123.325 -7.189 RESID 75 (N): HA 6.139 6.139 5.544 0.595 RESID 75 (N): C 172.703 172.703 174.157 -1.454 RESID 75 (N): CA 51.825 51.825 52.212 -0.387 RESID 75 (N): CB 45.896 45.896 40.764 5.133 RESID 75 (N): H 9.424 9.424 8.872 0.552 RESID 76 (Q): N 120.762 120.762 123.217 -2.455 RESID 76 (Q): HA 4.040 4.040 4.543 -0.503 RESID 76 (Q): C 173.113 173.113 174.061 -0.948 RESID 76 (Q): CA 54.223 54.223 54.454 -0.231 RESID 76 (Q): CB 30.348 30.348 31.231 -0.883 RESID 76 (Q): H 7.106 7.106 8.789 -1.683 RESID 77 (W): N 125.598 125.598 124.306 1.292 RESID 77 (W): HA 5.152 5.152 5.113 0.039 RESID 77 (W): C 175.502 175.502 175.833 -0.331 RESID 77 (W): CA 55.764 55.764 56.602 -0.838 RESID 77 (W): CB 29.999 29.999 31.013 -1.014 RESID 77 (W): H 8.181 8.181 8.095 0.086 RESID 78 (G): N 107.901 107.901 108.814 -0.913 RESID 78 (G): C 174.611 174.611 174.473 0.138 RESID 78 (G): CA 44.902 44.902 44.888 0.014 RESID 78 (G): H 8.778 8.778 8.839 -0.061 RESID 79 (G): N 109.844 109.844 107.399 2.445 RESID 79 (G): C 173.782 173.782 174.017 -0.235 RESID 79 (G): CA 43.793 43.793 44.473 -0.680 RESID 79 (G): H 8.198 8.198 7.368 0.830 RESID 80 (D): N 115.837 115.837 117.094 -1.257 RESID 80 (D): HA 4.241 4.241 4.317 -0.076 RESID 80 (D): C 177.285 177.285 176.391 0.894 RESID 80 (D): CA 56.183 56.183 56.071 0.112 RESID 80 (D): CB 40.523 40.523 40.708 -0.185 RESID 80 (D): H 8.132 8.132 8.685 -0.553 RESID 81 (S): N 112.690 112.690 115.278 -2.588 RESID 81 (S): HA 4.513 4.513 4.440 0.073 RESID 81 (S): C 173.684 173.684 173.845 -0.161 RESID 81 (S): CA 57.232 57.232 58.319 -1.087 RESID 81 (S): CB 63.170 63.170 63.033 0.137 RESID 81 (S): H 8.179 8.179 8.152 0.027 RESID 82 (A): N 126.310 126.310 125.077 1.233 RESID 82 (A): HA 4.403 4.403 4.581 -0.178 RESID 82 (A): CA 50.466 50.466 49.612 0.854 RESID 82 (A): CB 18.198 18.198 18.865 -0.667 RESID 82 (A): H 7.274 7.274 7.179 0.095 RESID 83 (P): HA 4.373 4.373 4.181 0.192 RESID 83 (P): C 175.378 175.378 175.386 -0.008 RESID 83 (P): CA 62.327 62.327 62.177 0.150 RESID 83 (P): CB 32.164 32.164 32.527 -0.363 RESID 84 (W): N 120.106 120.106 117.269 2.837 RESID 84 (W): HA 4.271 4.271 4.374 -0.103 RESID 84 (W): C 176.358 176.358 175.904 0.454 RESID 84 (W): CA 56.946 56.946 57.140 -0.194 RESID 84 (W): CB 29.716 29.716 30.627 -0.911 RESID 84 (W): H 8.329 8.329 7.957 0.372 RESID 85 (H): N 118.543 118.543 120.596 -2.053 RESID 85 (H): HA 4.918 4.918 4.773 0.145 RESID 85 (H): C 174.950 174.950 174.809 0.141 RESID 85 (H): CA 53.469 53.469 54.948 -1.479 RESID 85 (H): CB 31.673 31.673 32.753 -1.080 RESID 85 (H): H 9.204 9.204 8.762 0.442 RESID 86 (S): N 117.803 117.803 117.233 0.570 RESID 86 (S): HA 4.412 4.412 4.217 0.195 RESID 86 (S): C 175.691 175.691 174.661 1.030 RESID 86 (S): CA 60.257 60.257 59.747 0.510 RESID 86 (S): CB 63.015 63.015 63.182 -0.167 RESID 86 (S): H 9.168 9.168 8.825 0.343 RESID 87 (G): N 115.773 115.773 113.532 2.241 RESID 87 (G): C 174.288 174.288 174.064 0.224 RESID 87 (G): CA 44.701 44.701 44.881 -0.180 RESID 87 (G): H 9.284 9.284 8.947 0.337 RESID 88 (G): N 109.162 109.162 108.192 0.970 RESID 88 (G): C 171.120 171.120 171.789 -0.669 RESID 88 (G): CA 44.594 44.594 45.051 -0.457 RESID 88 (G): H 8.054 8.054 7.875 0.179 RESID 89 (N): N 117.048 117.048 120.083 -3.035 RESID 89 (N): HA 6.038 6.038 5.680 0.358 RESID 89 (N): C 175.287 175.287 174.979 0.308 RESID 89 (N): CA 51.865 51.865 52.447 -0.582 RESID 89 (N): CB 39.605 39.605 40.093 -0.488 RESID 89 (N): H 8.516 8.516 8.743 -0.227 RESID 90 (W): N 125.844 125.844 126.272 -0.428 RESID 90 (W): HA 5.253 5.253 5.070 0.183 RESID 90 (W): C 175.278 175.278 175.420 -0.142 RESID 90 (W): CA 54.268 54.268 53.998 0.270 RESID 90 (W): CB 31.958 31.958 31.488 0.470 RESID 90 (W): H 9.282 9.282 9.196 0.086 RESID 91 (I): N 123.134 123.134 121.105 2.029 RESID 91 (I): HA 5.446 5.446 4.916 0.530 RESID 91 (I): C 175.489 175.489 175.464 0.025 RESID 91 (I): CA 60.826 60.826 59.849 0.977 RESID 91 (I): CB 39.676 39.676 37.612 2.064 RESID 91 (I): H 9.318 9.318 8.670 0.648 RESID 92 (L): N 123.452 123.452 129.050 -5.598 RESID 92 (L): HA 3.942 3.942 3.797 0.145 RESID 92 (L): C 173.620 173.620 174.294 -0.674 RESID 92 (L): CA 52.256 52.256 53.570 -1.314 RESID 92 (L): CB 43.508 43.508 41.330 2.178 RESID 92 (L): H 8.463 8.463 8.800 -0.337 RESID 93 (G): N 103.987 103.987 107.823 -3.836 RESID 93 (G): C 172.284 172.284 173.854 -1.570 RESID 93 (G): CA 43.500 43.500 45.544 -2.044 RESID 93 (G): H 2.937 2.937 7.241 -4.304 RESID 94 (S): N 110.274 110.274 118.915 -8.641 RESID 94 (S): HA 4.711 4.711 4.910 -0.199 RESID 94 (S): C 174.784 174.784 175.786 -1.002 RESID 94 (S): CA 56.555 56.555 58.526 -1.971 RESID 94 (S): CB 65.051 65.051 65.313 -0.262 RESID 94 (S): H 7.919 7.919 8.873 -0.954 RESID 95 (R): N 123.020 123.020 121.642 1.378 RESID 95 (R): HA 4.672 4.672 4.453 0.219 RESID 95 (R): C 176.120 176.120 176.311 -0.191 RESID 95 (R): CA 55.374 55.374 56.330 -0.956 RESID 95 (R): CB 31.848 31.848 29.906 1.942 RESID 95 (R): H 9.148 9.148 8.009 1.139 RESID 96 (E): N 120.357 120.357 118.635 1.722 RESID 96 (E): HA 4.282 4.282 4.002 0.280 RESID 96 (E): C 176.278 176.278 176.254 0.024 RESID 96 (E): CA 56.530 56.530 58.992 -2.462 RESID 96 (E): CB 30.153 30.153 28.019 2.134 RESID 96 (E): H 8.610 8.610 8.653 -0.043 RESID 97 (N): N 117.678 117.678 119.620 -1.942 RESID 97 (N): HA 4.612 4.612 4.767 -0.155 RESID 97 (N): C 173.949 173.949 174.242 -0.293 RESID 97 (N): CA 53.015 53.015 53.841 -0.826 RESID 97 (N): CB 38.166 38.166 38.969 -0.803 RESID 97 (N): H 8.533 8.533 8.245 0.288 RESID 98 (Q): N 118.592 118.592 119.567 -0.975 RESID 98 (Q): HA 4.360 4.360 4.449 -0.089 RESID 98 (Q): C 173.116 173.116 173.968 -0.852 RESID 98 (Q): CA 55.628 55.628 55.197 0.431 RESID 98 (Q): CB 30.869 30.869 30.715 0.154 RESID 98 (Q): H 7.663 7.663 7.627 0.036 RESID 99 (N): N 122.855 122.855 122.437 0.418 RESID 99 (N): HA 5.135 5.135 4.951 0.184 RESID 99 (N): C 175.287 175.287 175.370 -0.083 RESID 99 (N): CA 52.990 52.990 52.916 0.074 RESID 99 (N): CB 40.491 40.491 40.060 0.431 RESID 99 (N): H 8.759 8.759 8.637 0.122 RESID 100 (V): N 121.385 121.385 120.026 1.359 RESID 100 (V): HA 3.748 3.748 3.719 0.029 RESID 100 (V): C 174.956 174.956 176.362 -1.406 RESID 100 (V): CA 63.843 63.843 63.718 0.125 RESID 100 (V): CB 32.443 32.443 31.399 1.044 RESID 100 (V): H 8.717 8.717 8.013 0.704 RESID 101 (V): N 112.736 112.736 120.822 -8.086 RESID 101 (V): HA 4.645 4.645 4.430 0.215 RESID 101 (V): C 175.577 175.577 174.620 0.957 RESID 101 (V): CA 59.963 59.963 61.121 -1.158 RESID 101 (V): CB 33.041 33.041 33.230 -0.189 RESID 101 (V): H 8.802 8.802 8.798 0.004 RESID 102 (A): N 122.104 122.104 121.653 0.451 RESID 102 (A): HA 4.807 4.807 5.204 -0.397 RESID 102 (A): C 176.046 176.046 174.992 1.054 RESID 102 (A): CA 53.254 53.254 51.249 2.005 RESID 102 (A): CB 21.625 21.625 22.431 -0.806 RESID 102 (A): H 7.677 7.677 7.762 -0.085 RESID 103 (I): N 118.218 118.218 120.982 -2.764 RESID 103 (I): HA 4.027 4.027 4.234 -0.207 RESID 103 (I): C 173.118 173.118 173.697 -0.579 RESID 103 (I): CA 62.227 62.227 60.842 1.385 RESID 103 (I): CB 42.471 42.471 41.614 0.857 RESID 103 (I): H 8.102 8.102 8.792 -0.690 RESID 104 (N): N 125.938 125.938 126.802 -0.864 RESID 104 (N): HA 5.686 5.686 5.105 0.581 RESID 104 (N): C 174.870 174.870 173.504 1.366 RESID 104 (N): CA 52.553 52.553 52.472 0.081 RESID 104 (N): CB 38.852 38.852 40.329 -1.477 RESID 104 (N): H 8.668 8.668 9.012 -0.344 RESID 105 (V): N 114.631 114.631 119.520 -4.889 RESID 105 (V): HA 5.205 5.205 5.070 0.135 RESID 105 (V): C 174.788 174.788 173.403 1.385 RESID 105 (V): CA 57.979 57.979 60.042 -2.063 RESID 105 (V): CB 36.040 36.040 35.056 0.984 RESID 105 (V): H 8.933 8.933 8.735 0.198 RESID 106 (E): N 118.347 118.347 125.012 -6.665 RESID 106 (E): HA 5.080 5.080 5.286 -0.206 RESID 106 (E): C 174.777 174.777 174.853 -0.076 RESID 106 (E): CA 54.967 54.967 54.887 0.080 RESID 106 (E): CB 33.643 33.643 33.569 0.074 RESID 106 (E): H 8.814 8.814 8.850 -0.036 RESID 107 (S): N 115.335 115.335 120.467 -5.132 RESID 107 (S): HA 5.266 5.266 4.890 0.376 RESID 107 (S): C 175.787 175.787 173.806 1.981 RESID 107 (S): CA 55.888 55.888 57.092 -1.204 RESID 107 (S): CB 65.921 65.921 65.871 0.050 RESID 107 (S): H 8.576 8.576 8.696 -0.120 RESID 108 (G): N 117.567 117.567 108.253 9.314 RESID 108 (G): C 173.959 173.959 174.344 -0.385 RESID 108 (G): CA 44.677 44.677 45.257 -0.580 RESID 108 (G): H 9.532 9.532 8.760 0.772 RESID 109 (D): N 122.108 122.108 123.056 -0.948 RESID 109 (D): HA 4.801 4.801 4.844 -0.043 RESID 109 (D): C 176.203 176.203 175.530 0.673 RESID 109 (D): CA 52.134 52.134 53.640 -1.506 RESID 109 (D): CB 39.342 39.342 40.762 -1.420 RESID 109 (D): H 8.605 8.605 8.149 0.456 RESID 110 (D): N 116.197 116.197 117.263 -1.066 RESID 110 (D): HA 4.222 4.222 4.358 -0.136 RESID 110 (D): C 175.951 175.951 176.182 -0.231 RESID 110 (D): CA 55.198 55.198 55.569 -0.371 RESID 110 (D): CB 38.630 38.630 39.864 -1.234 RESID 110 (D): H 9.087 9.087 8.539 0.548 RESID 111 (G): N 103.841 103.841 103.363 0.478 RESID 111 (G): C 173.924 173.924 174.370 -0.446 RESID 111 (G): CA 45.163 45.163 45.258 -0.095 RESID 111 (G): H 8.930 8.930 8.434 0.496 RESID 112 (Q): N 121.626 121.626 119.974 1.652 RESID 112 (Q): HA 4.070 4.070 4.193 -0.123 RESID 112 (Q): C 176.431 176.431 175.159 1.272 RESID 112 (Q): CA 58.273 58.273 58.490 -0.217 RESID 112 (Q): CB 27.693 27.693 29.655 -1.962 RESID 112 (Q): H 7.351 7.351 8.156 -0.805 RESID 113 (T): N 112.322 112.322 109.728 2.594 RESID 113 (T): HA 5.331 5.331 5.139 0.192 RESID 113 (T): C 174.452 174.452 172.949 1.503 RESID 113 (T): CA 59.739 59.739 60.109 -0.370 RESID 113 (T): CB 71.773 71.773 71.214 0.559 RESID 113 (T): H 10.053 10.053 7.473 2.580 RESID 114 (L): N 122.083 122.083 125.988 -3.905 RESID 114 (L): HA 4.581 4.581 4.685 -0.104 RESID 114 (L): C 175.113 175.113 174.072 1.041 RESID 114 (L): CA 52.905 52.905 53.642 -0.737 RESID 114 (L): CB 47.033 47.033 45.398 1.635 RESID 114 (L): H 8.978 8.978 8.922 0.056 RESID 115 (N): N 118.846 118.846 121.498 -2.652 RESID 115 (N): HA 5.770 5.770 5.770 -0.000 RESID 115 (N): C 174.788 174.788 174.413 0.375 RESID 115 (N): CA 52.342 52.342 51.471 0.871 RESID 115 (N): CB 43.414 43.414 42.080 1.334 RESID 115 (N): H 8.837 8.837 8.108 0.729 RESID 116 (G): N 109.661 109.661 105.934 3.727 RESID 116 (G): C 172.452 172.452 172.698 -0.246 RESID 116 (G): CA 46.471 46.471 45.928 0.543 RESID 116 (G): H 8.625 8.625 8.674 -0.049 RESID 117 (T): N 120.009 120.009 113.906 6.103 RESID 117 (T): HA 5.556 5.556 5.629 -0.073 RESID 117 (T): C 171.619 171.619 173.234 -1.615 RESID 117 (T): CA 59.373 59.373 60.003 -0.630 RESID 117 (T): CB 72.777 72.777 72.656 0.121 RESID 117 (T): H 8.911 8.911 9.005 -0.094 RESID 118 (M): N 115.550 115.550 117.596 -2.046 RESID 118 (M): HA 4.889 4.889 4.958 -0.069 RESID 118 (M): C 172.707 172.707 173.740 -1.033 RESID 118 (M): CA 54.714 54.714 54.848 -0.134 RESID 118 (M): CB 33.663 33.663 36.620 -2.957 RESID 118 (M): H 9.159 9.159 9.412 -0.253 RESID 119 (T): N 113.716 113.716 116.307 -2.591 RESID 119 (T): HA 4.682 4.682 4.861 -0.179 RESID 119 (T): C 173.952 173.952 173.138 0.814 RESID 119 (T): CA 61.395 61.395 61.850 -0.455 RESID 119 (T): CB 71.746 71.746 71.642 0.104 RESID 119 (T): H 8.685 8.685 8.728 -0.043 RESID 120 (Y): N 129.153 129.153 125.999 3.154 RESID 120 (Y): HA 4.800 4.800 4.954 -0.154 RESID 120 (Y): C 175.214 175.214 175.740 -0.526 RESID 120 (Y): CA 58.877 58.877 58.122 0.755 RESID 120 (Y): CB 40.502 40.502 40.701 -0.199 RESID 120 (Y): H 10.107 10.107 8.684 1.423 RESID 121 (A): N 119.947 119.947 124.063 -4.116 RESID 121 (A): HA 4.004 4.004 4.290 -0.286 RESID 121 (A): C 178.456 178.456 178.108 0.348 RESID 121 (A): CA 53.956 53.956 53.605 0.351 RESID 121 (A): CB 18.710 18.710 18.711 -0.001 RESID 121 (A): H 8.704 8.704 8.648 0.056 RESID 122 (G): N 111.186 111.186 111.205 -0.019 RESID 122 (G): C 173.949 173.949 174.081 -0.132 RESID 122 (G): CA 45.002 45.002 45.216 -0.214 RESID 122 (G): H 8.792 8.792 8.606 0.186 RESID 123 (E): N 120.099 120.099 119.277 0.822 RESID 123 (E): HA 4.705 4.705 4.592 0.113 RESID 123 (E): C 175.912 175.912 175.827 0.085 RESID 123 (E): CA 54.414 54.414 54.837 -0.423 RESID 123 (E): CB 32.784 32.784 32.382 0.402 RESID 123 (E): H 8.072 8.072 7.707 0.365 RESID 124 (G): N 105.303 105.303 108.927 -3.624 RESID 124 (G): CA 43.802 43.802 43.899 -0.097 RESID 124 (G): H 7.939 7.939 8.502 -0.563 RESID 125 (P): HA 4.935 4.935 4.833 0.102 RESID 125 (P): C 177.788 177.788 176.471 1.317 RESID 125 (P): CA 63.131 63.131 62.993 0.138 RESID 125 (P): CB 31.859 31.859 32.505 -0.646 RESID 126 (I): N 117.387 117.387 116.846 0.541 RESID 126 (I): HA 4.899 4.899 4.751 0.148 RESID 126 (I): C 175.625 175.625 174.860 0.765 RESID 126 (I): CA 59.453 59.453 59.208 0.245 RESID 126 (I): CB 42.548 42.548 41.495 1.053 RESID 126 (I): H 9.599 9.599 9.025 0.574 RESID 127 (G): N 106.753 106.753 107.795 -1.042 RESID 127 (G): C 173.627 173.627 172.656 0.971 RESID 127 (G): CA 46.283 46.283 44.423 1.860 RESID 127 (G): H 8.840 8.840 8.782 0.058 RESID 128 (F): N 124.826 124.826 125.418 -0.592 RESID 128 (F): HA 4.944 4.944 5.247 -0.303 RESID 128 (F): C 173.087 173.087 173.147 -0.060 RESID 128 (F): CA 57.009 57.009 56.665 0.344 RESID 128 (F): CB 43.160 43.160 43.592 -0.432 RESID 128 (F): H 8.924 8.924 9.186 -0.262 RESID 129 (K): N 131.518 131.518 126.847 4.671 RESID 129 (K): HA 4.883 4.883 4.745 0.138 RESID 129 (K): C 173.863 173.863 173.600 0.263 RESID 129 (K): CA 55.735 55.735 54.285 1.450 RESID 129 (K): CB 34.721 34.721 35.842 -1.121 RESID 129 (K): H 8.201 8.201 8.231 -0.030 RESID 130 (G): N 114.030 114.030 112.849 1.181 RESID 130 (G): C 171.951 171.951 172.296 -0.345 RESID 130 (G): CA 43.787 43.787 44.030 -0.243 RESID 130 (G): H 9.325 9.325 8.838 0.487 RESID 131 (T): N 120.583 120.583 121.604 -1.021 RESID 131 (T): HA 4.939 4.939 4.874 0.065 RESID 131 (T): C 173.118 173.118 173.370 -0.252 RESID 131 (T): CA 61.266 61.266 61.709 -0.444 RESID 131 (T): CB 70.392 70.392 71.414 -1.022 RESID 131 (T): H 8.916 8.916 8.820 0.096 RESID 132 (L): N 130.774 130.774 130.287 0.487 RESID 132 (L): HA 3.500 3.500 4.105 -0.605 RESID 132 (L): C 176.574 176.574 175.796 0.778 RESID 132 (L): CA 56.187 56.187 54.502 1.685 RESID 132 (L): CB 42.447 42.447 43.201 -0.754 RESID 132 (L): H 8.527 8.527 8.915 -0.388 N HA C CA CB H RESID 4 (Y): -3.162 -0.009 0.959 0.105 -0.268 -0.385 RESID 5 (N): -0.046 0.247 0.929 -0.161 -0.731 -0.285 RESID 6 (V): 2.355 -0.076 0.397 0.170 -0.017 0.226 RESID 7 (E): -2.233 0.059 -0.352 -0.815 1.946 -0.120 RESID 8 (N): -5.506 0.423 -0.840 -0.808 2.687 0.185 RESID 9 (Q): -2.855 -0.248 -0.554 -0.154 0.102 -1.643 RESID 10 (W): 3.603 -0.127 -0.999 0.061 -0.433 0.817 RESID 11 (G): -1.953 ----- -1.147 -1.714 ----- -0.406 RESID 12 (G): -0.407 ----- -0.997 -1.122 ----- -0.151 RESID 13 (S): -1.849 0.141 0.818 0.779 0.062 0.438 RESID 14 (S): 1.137 0.136 -0.237 -0.392 -0.462 0.133 RESID 15 (A): 0.710 -0.122 ----- 0.078 -0.100 -0.263 RESID 16 (P): ----- 0.212 0.358 0.181 -0.324 ----- RESID 17 (W): 0.694 0.027 0.032 -0.156 -0.566 0.283 RESID 18 (N): -3.261 0.146 0.392 -0.305 3.088 0.431 RESID 19 (E): -2.610 -0.620 0.034 2.346 -0.338 0.109 RESID 20 (G): 0.610 ----- 1.836 0.052 ----- 0.560 RESID 21 (G): 3.573 ----- -0.366 -0.716 ----- 0.568 RESID 22 (Q): -1.566 0.576 1.197 -0.105 -2.566 -0.016 RESID 23 (W): 6.148 0.073 ----- 0.237 -0.485 -0.003 RESID 24 (E): 2.619 0.088 -1.667 -0.115 -1.051 0.721 RESID 25 (I): -0.688 -0.246 1.887 -0.127 -0.324 0.084 RESID 26 (G): -0.078 ----- -2.454 -0.020 ----- -2.890 RESID 27 (S): -5.619 0.351 -0.983 -1.411 0.486 -0.727 RESID 28 (R): -1.244 0.475 0.405 -2.457 1.954 -0.269 RESID 29 (S): -4.476 -0.390 -0.247 0.574 -0.763 0.059 RESID 30 (D): -0.987 -0.160 -0.001 -1.210 -1.752 0.289 RESID 31 (Q): -0.792 0.027 -0.483 -0.216 1.822 -0.611 RESID 32 (N): 1.102 0.159 0.714 -0.780 -0.813 0.060 RESID 33 (V): 2.085 -0.474 -0.639 1.119 0.130 -0.286 RESID 34 (V): -5.440 -0.131 0.337 -1.170 -0.750 0.172 RESID 35 (A): -0.532 -0.387 1.044 2.150 -0.937 -0.217 RESID 36 (I): -3.738 -0.332 -0.606 1.167 0.501 -0.564 RESID 37 (N): -0.158 -0.219 1.405 0.198 -2.874 -0.150 RESID 38 (V): -4.340 0.291 1.848 -1.880 0.233 0.073 RESID 39 (E): -3.563 -0.104 -0.346 0.810 -1.005 -0.445 RESID 40 (S): -5.053 0.266 -0.020 -2.262 2.010 -0.262 RESID 41 (G): 2.557 ----- 0.090 -0.478 ----- 0.701 RESID 42 (D): 2.417 -0.049 0.440 -1.225 -3.682 1.038 RESID 43 (D): -5.645 -0.389 -0.609 1.024 -0.147 0.417 RESID 44 (G): -3.321 ----- -1.451 -0.585 ----- 0.796 RESID 45 (Q): 1.848 0.048 0.281 -0.318 -1.650 -1.033 RESID 46 (T): -1.303 -0.182 1.315 -0.279 2.526 2.525 RESID 47 (L): -10.431 0.101 0.406 -0.920 4.726 -0.367 RESID 48 (N): -4.499 -0.283 -0.767 1.347 0.978 -0.102 RESID 49 (G): 0.404 ----- -0.008 0.314 ----- -0.167 RESID 50 (T): 6.156 0.049 -1.045 -0.742 0.169 -0.202 RESID 51 (M): -7.503 -0.096 -1.088 0.488 -2.599 -0.007 RESID 52 (T): -9.629 -0.017 0.680 0.174 0.514 -0.169 RESID 53 (Y): 3.735 -0.096 -1.302 0.740 0.967 1.264 RESID 54 (A): -3.548 -0.277 0.484 0.815 0.409 0.303 RESID 55 (G): -0.779 ----- -0.458 -0.480 ----- 0.113 RESID 56 (E): 0.100 -0.025 -0.416 -0.558 0.623 0.234 RESID 57 (G): -3.355 ----- ----- 0.184 ----- -0.446 RESID 58 (P): ----- 0.218 1.247 0.324 -0.763 ----- RESID 59 (I): 0.870 0.263 0.369 0.358 1.036 0.751 RESID 60 (G): -1.162 ----- 1.209 1.654 ----- 0.331 RESID 61 (F): -0.702 -0.052 -0.105 0.099 -0.058 -0.277 RESID 62 (R): 2.076 -0.071 -0.561 0.985 -1.346 0.106 RESID 63 (A): -6.386 -0.003 0.592 0.030 1.863 -0.135 RESID 64 (T): -1.371 -0.449 -0.488 0.172 -0.479 -0.213 RESID 65 (L): -0.039 -0.533 0.229 1.187 -0.563 0.099 RESID 66 (L): 0.474 0.063 0.379 -0.955 -0.026 0.248 RESID 67 (G): -1.280 ----- -0.765 -1.667 ----- -1.447 RESID 68 (N): 3.800 -0.491 -0.548 2.797 -1.267 1.123 RESID 69 (N): -2.414 -0.314 -2.619 0.742 0.128 0.125 RESID 70 (S): -2.989 0.318 0.152 -2.441 -0.582 0.278 RESID 71 (Y): 0.157 -0.002 ----- 0.121 0.754 -0.298 RESID 72 (E): -1.443 0.133 0.483 -0.631 -0.829 -0.459 RESID 73 (V): 0.218 -0.186 0.867 0.712 -0.140 -0.519 RESID 74 (E): -1.818 0.050 -0.614 -0.348 2.698 0.161 RESID 75 (N): -7.189 0.595 -1.454 -0.387 5.133 0.552 RESID 76 (Q): -2.455 -0.503 -0.948 -0.231 -0.883 -1.683 RESID 77 (W): 1.292 0.039 -0.331 -0.838 -1.014 0.086 RESID 78 (G): -0.913 ----- 0.138 0.014 ----- -0.061 RESID 79 (G): 2.445 ----- -0.235 -0.680 ----- 0.830 RESID 80 (D): -1.257 -0.076 0.894 0.112 -0.185 -0.553 RESID 81 (S): -2.588 0.073 -0.161 -1.087 0.137 0.027 RESID 82 (A): 1.233 -0.178 ----- 0.854 -0.667 0.095 RESID 83 (P): ----- 0.192 -0.008 0.150 -0.363 ----- RESID 84 (W): 2.837 -0.103 0.454 -0.194 -0.911 0.372 RESID 85 (H): -2.053 0.145 0.141 -1.479 -1.080 0.442 RESID 86 (S): 0.570 0.195 1.030 0.510 -0.167 0.343 RESID 87 (G): 2.241 ----- 0.224 -0.180 ----- 0.337 RESID 88 (G): 0.970 ----- -0.669 -0.457 ----- 0.179 RESID 89 (N): -3.035 0.358 0.308 -0.582 -0.488 -0.227 RESID 90 (W): -0.428 0.183 -0.142 0.270 0.470 0.086 RESID 91 (I): 2.029 0.530 0.025 0.977 2.064 0.648 RESID 92 (L): -5.598 0.145 -0.674 -1.314 2.178 -0.337 RESID 93 (G): -3.836 ----- -1.570 -2.044 ----- -4.304 RESID 94 (S): -8.641 -0.199 -1.002 -1.971 -0.262 -0.954 RESID 95 (R): 1.378 0.219 -0.191 -0.956 1.942 1.139 RESID 96 (E): 1.722 0.280 0.024 -2.462 2.134 -0.043 RESID 97 (N): -1.942 -0.155 -0.293 -0.826 -0.803 0.288 RESID 98 (Q): -0.975 -0.089 -0.852 0.431 0.154 0.036 RESID 99 (N): 0.418 0.184 -0.083 0.074 0.431 0.122 RESID 100 (V): 1.359 0.029 -1.406 0.125 1.044 0.704 RESID 101 (V): -8.086 0.215 0.957 -1.158 -0.189 0.004 RESID 102 (A): 0.451 -0.397 1.054 2.005 -0.806 -0.085 RESID 103 (I): -2.764 -0.207 -0.579 1.385 0.857 -0.690 RESID 104 (N): -0.864 0.581 1.366 0.081 -1.477 -0.344 RESID 105 (V): -4.889 0.135 1.385 -2.063 0.984 0.198 RESID 106 (E): -6.665 -0.206 -0.076 0.080 0.074 -0.036 RESID 107 (S): -5.132 0.376 1.981 -1.204 0.050 -0.120 RESID 108 (G): 9.314 ----- -0.385 -0.580 ----- 0.772 RESID 109 (D): -0.948 -0.043 0.673 -1.506 -1.420 0.456 RESID 110 (D): -1.066 -0.136 -0.231 -0.371 -1.234 0.548 RESID 111 (G): 0.478 ----- -0.446 -0.095 ----- 0.496 RESID 112 (Q): 1.652 -0.123 1.272 -0.217 -1.962 -0.805 RESID 113 (T): 2.594 0.192 1.503 -0.370 0.559 2.580 RESID 114 (L): -3.905 -0.104 1.041 -0.737 1.635 0.056 RESID 115 (N): -2.652 -0.000 0.375 0.871 1.334 0.729 RESID 116 (G): 3.727 ----- -0.246 0.543 ----- -0.049 RESID 117 (T): 6.103 -0.073 -1.615 -0.630 0.121 -0.094 RESID 118 (M): -2.046 -0.069 -1.033 -0.134 -2.957 -0.253 RESID 119 (T): -2.591 -0.179 0.814 -0.455 0.104 -0.043 RESID 120 (Y): 3.154 -0.154 -0.526 0.755 -0.199 1.423 RESID 121 (A): -4.116 -0.286 0.348 0.351 -0.001 0.056 RESID 122 (G): -0.019 ----- -0.132 -0.214 ----- 0.186 RESID 123 (E): 0.822 0.113 0.085 -0.423 0.402 0.365 RESID 124 (G): -3.624 ----- ----- -0.097 ----- -0.563 RESID 125 (P): ----- 0.102 1.317 0.138 -0.646 ----- RESID 126 (I): 0.541 0.148 0.765 0.245 1.053 0.574 RESID 127 (G): -1.042 ----- 0.971 1.860 ----- 0.058 RESID 128 (F): -0.592 -0.303 -0.060 0.344 -0.432 -0.262 RESID 129 (K): 4.671 0.138 0.263 1.450 -1.121 -0.030 RESID 130 (G): 1.181 ----- -0.345 -0.243 ----- 0.487 RESID 131 (T): -1.021 0.065 -0.252 -0.444 -1.022 0.096 RESID 132 (L): 0.487 -0.605 0.778 1.685 -0.754 -0.388 DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 126 Average Difference: 0.964 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 154 Average Difference: -0.013 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 124 Average Difference: -0.026 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 130 Average Difference: 0.125 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 106 Average Difference: -0.027 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 126 Average Difference: -0.032 +/- 0.762 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 122.121 1.081 RESID 3 (L): HA 5.157 5.157 5.003 0.154 RESID 3 (L): C 175.786 175.786 175.240 0.546 RESID 3 (L): CA 54.284 54.284 54.243 0.041 RESID 3 (L): CB 43.330 43.330 43.103 0.227 RESID 3 (L): H 8.711 8.711 8.635 0.076 RESID 4 (Y): N 120.906 120.906 125.087 -4.181 RESID 4 (Y): HA 5.024 5.024 5.121 -0.097 RESID 4 (Y): C 175.953 175.953 175.002 0.951 RESID 4 (Y): CA 56.377 56.377 56.494 -0.117 RESID 4 (Y): CB 41.655 41.655 42.694 -1.039 RESID 4 (Y): H 9.142 9.142 9.196 -0.054 RESID 5 (N): N 120.496 120.496 119.560 0.936 RESID 5 (N): HA 5.116 5.116 4.973 0.143 RESID 5 (N): C 174.953 174.953 173.879 1.074 RESID 5 (N): CA 52.947 52.947 52.701 0.246 RESID 5 (N): CB 38.891 38.891 40.381 -1.490 RESID 5 (N): H 8.787 8.787 9.020 -0.233 RESID 6 (V): N 127.428 127.428 123.247 4.181 RESID 6 (V): HA 4.362 4.362 4.212 0.150 RESID 6 (V): C 174.955 174.955 174.383 0.572 RESID 6 (V): CA 61.433 61.433 60.778 0.655 RESID 6 (V): CB 33.331 33.331 32.603 0.728 RESID 6 (V): H 8.806 8.806 8.600 0.206 RESID 7 (E): N 124.355 124.355 126.395 -2.040 RESID 7 (E): HA 4.982 4.982 4.892 0.090 RESID 7 (E): C 174.551 174.551 174.917 -0.366 RESID 7 (E): CA 53.789 53.789 54.576 -0.787 RESID 7 (E): CB 34.567 34.567 33.037 1.530 RESID 7 (E): H 8.800 8.800 8.828 -0.028 RESID 8 (N): N 116.231 116.231 120.942 -4.711 RESID 8 (N): HA 6.041 6.041 5.897 0.144 RESID 8 (N): C 172.709 172.709 173.667 -0.958 RESID 8 (N): CA 51.617 51.617 52.465 -0.848 RESID 8 (N): CB 45.585 45.585 43.347 2.238 RESID 8 (N): H 9.320 9.320 9.177 0.143 RESID 9 (Q): N 120.762 120.762 122.188 -1.426 RESID 9 (Q): HA 4.174 4.174 4.511 -0.337 RESID 9 (Q): C 173.454 173.454 174.237 -0.783 RESID 9 (Q): CA 53.960 53.960 54.310 -0.350 RESID 9 (Q): CB 30.691 30.691 30.840 -0.149 RESID 9 (Q): H 6.887 6.887 8.742 -1.855 RESID 10 (W): N 127.775 127.775 124.510 3.265 RESID 10 (W): HA 4.988 4.988 5.104 -0.116 RESID 10 (W): C 175.281 175.281 175.532 -0.251 RESID 10 (W): CA 56.293 56.293 55.920 0.373 RESID 10 (W): CB 29.742 29.742 29.952 -0.210 RESID 10 (W): H 8.518 8.518 8.037 0.481 RESID 11 (G): N 107.838 107.838 109.197 -1.359 RESID 11 (G): C 174.733 174.733 175.310 -0.577 RESID 11 (G): CA 44.836 44.836 44.643 0.193 RESID 11 (G): H 8.461 8.461 7.924 0.537 RESID 12 (G): N 109.696 109.696 108.165 1.531 RESID 12 (G): C 174.133 174.133 174.704 -0.571 RESID 12 (G): CA 43.789 43.789 44.650 -0.861 RESID 12 (G): H 8.138 8.138 7.891 0.247 RESID 13 (S): N 111.308 111.308 115.232 -3.924 RESID 13 (S): HA 4.092 4.092 4.086 0.006 RESID 13 (S): C 175.622 175.622 174.540 1.082 RESID 13 (S): CA 60.494 60.494 58.836 1.658 RESID 13 (S): CB 63.028 63.028 64.034 -1.006 RESID 13 (S): H 8.215 8.215 8.056 0.159 RESID 14 (S): N 115.290 115.290 113.196 2.094 RESID 14 (S): HA 4.566 4.566 4.093 0.473 RESID 14 (S): C 173.532 173.532 172.786 0.746 RESID 14 (S): CA 57.317 57.317 59.907 -2.590 RESID 14 (S): CB 63.230 63.230 62.491 0.739 RESID 14 (S): H 8.213 8.213 8.570 -0.357 RESID 15 (A): N 126.470 126.470 123.159 3.311 RESID 15 (A): HA 4.403 4.403 4.500 -0.097 RESID 15 (A): CA 50.464 50.464 50.168 0.296 RESID 15 (A): CB 18.229 18.229 18.784 -0.555 RESID 15 (A): H 7.308 7.308 7.437 -0.129 RESID 16 (P): HA 4.409 4.409 4.244 0.165 RESID 16 (P): C 175.627 175.627 175.266 0.361 RESID 16 (P): CA 62.392 62.392 62.306 0.086 RESID 16 (P): CB 32.137 32.137 32.654 -0.516 RESID 17 (W): N 120.228 120.228 118.989 1.239 RESID 17 (W): HA 4.318 4.318 4.524 -0.206 RESID 17 (W): C 175.951 175.951 176.075 -0.124 RESID 17 (W): CA 56.915 56.915 56.818 0.097 RESID 17 (W): CB 29.409 29.409 30.418 -1.009 RESID 17 (W): H 8.380 8.380 8.119 0.261 RESID 18 (N): N 120.663 120.663 122.663 -2.000 RESID 18 (N): HA 5.086 5.086 5.001 0.085 RESID 18 (N): C 174.793 174.793 174.707 0.086 RESID 18 (N): CA 51.601 51.601 52.556 -0.954 RESID 18 (N): CB 42.648 42.648 40.585 2.063 RESID 18 (N): H 9.094 9.094 8.876 0.218 RESID 19 (E): N 122.202 122.202 124.287 -2.085 RESID 19 (E): HA 4.139 4.139 4.782 -0.643 RESID 19 (E): C 176.869 176.869 176.774 0.095 RESID 19 (E): CA 58.600 58.600 56.414 2.186 RESID 19 (E): CB 29.382 29.382 29.605 -0.223 RESID 19 (E): H 9.013 9.013 8.967 0.046 RESID 20 (G): N 112.893 112.893 112.661 0.232 RESID 20 (G): C 174.878 174.878 173.166 1.712 RESID 20 (G): CA 44.995 44.995 44.939 0.056 RESID 20 (G): H 8.926 8.926 8.465 0.461 RESID 21 (G): N 110.354 110.354 107.288 3.066 RESID 21 (G): C 171.623 171.623 171.956 -0.333 RESID 21 (G): CA 44.398 44.398 45.237 -0.839 RESID 21 (G): H 8.258 8.258 7.580 0.678 RESID 22 (Q): N 117.541 117.541 117.670 -0.129 RESID 22 (Q): HA 5.677 5.677 5.041 0.636 RESID 22 (Q): C 175.957 175.957 174.542 1.415 RESID 22 (Q): CA 54.944 54.944 54.636 0.308 RESID 22 (Q): CB 31.085 31.085 32.117 -1.032 RESID 22 (Q): H 8.564 8.564 8.578 -0.014 RESID 23 (W): N 127.208 127.208 122.787 4.421 RESID 23 (W): HA 5.199 5.199 5.023 0.176 RESID 23 (W): CA 54.531 54.531 54.522 0.009 RESID 23 (W): CB 31.683 31.683 32.493 -0.810 RESID 23 (W): H 9.347 9.347 8.803 0.544 RESID 24 (E): N 123.504 123.504 121.274 2.230 RESID 24 (E): HA 5.508 5.508 5.346 0.162 RESID 24 (E): C 174.222 174.222 175.338 -1.116 RESID 24 (E): CA 55.591 55.591 55.194 0.397 RESID 24 (E): CB 30.615 30.615 31.996 -1.381 RESID 24 (E): H 9.296 9.296 8.473 0.823 RESID 25 (I): N 123.447 123.447 126.326 -2.879 RESID 25 (I): HA 3.436 3.436 3.134 0.302 RESID 25 (I): C 175.790 175.790 174.816 0.974 RESID 25 (I): CA 59.627 59.627 59.804 -0.178 RESID 25 (I): CB 40.952 40.952 40.636 0.316 RESID 25 (I): H 8.635 8.635 8.288 0.347 RESID 26 (G): N 111.544 111.544 113.651 -2.107 RESID 26 (G): C 172.122 172.122 175.346 -3.224 RESID 26 (G): CA 44.078 44.078 44.987 -0.909 RESID 26 (G): H 3.381 3.381 7.831 -4.450 RESID 27 (S): N 112.279 112.279 115.921 -3.642 RESID 27 (S): HA 4.876 4.876 4.372 0.504 RESID 27 (S): C 174.113 174.113 175.366 -1.253 RESID 27 (S): CA 56.954 56.954 61.448 -4.494 RESID 27 (S): CB 64.554 64.554 63.830 0.724 RESID 27 (S): H 8.212 8.212 9.028 -0.816 RESID 28 (R): N 120.872 120.872 121.658 -0.786 RESID 28 (R): HA 4.763 4.763 4.535 0.228 RESID 28 (R): C 176.119 176.119 176.225 -0.106 RESID 28 (R): CA 55.117 55.117 55.885 -0.768 RESID 28 (R): CB 31.830 31.830 31.195 0.635 RESID 28 (R): H 7.849 7.849 8.502 -0.652 RESID 29 (S): N 118.985 118.985 119.001 -0.016 RESID 29 (S): HA 4.192 4.192 4.426 -0.234 RESID 29 (S): C 174.622 174.622 174.965 -0.343 RESID 29 (S): CA 60.072 60.072 59.487 0.585 RESID 29 (S): CB 62.876 62.876 63.491 -0.615 RESID 29 (S): H 8.892 8.892 8.879 0.013 RESID 30 (D): N 117.632 117.632 120.684 -3.052 RESID 30 (D): HA 4.618 4.618 4.614 0.004 RESID 30 (D): C 175.101 175.101 176.417 -1.316 RESID 30 (D): CA 53.052 53.052 55.585 -2.533 RESID 30 (D): CB 40.523 40.523 41.084 -0.561 RESID 30 (D): H 8.441 8.441 8.275 0.166 RESID 31 (Q): N 118.273 118.273 118.309 -0.036 RESID 31 (Q): HA 4.485 4.485 4.607 -0.122 RESID 31 (Q): C 173.453 173.453 174.647 -1.194 RESID 31 (Q): CA 54.868 54.868 54.836 0.032 RESID 31 (Q): CB 33.249 33.249 30.406 2.843 RESID 31 (Q): H 7.029 7.029 8.016 -0.987 RESID 32 (N): N 120.865 120.865 120.773 0.092 RESID 32 (N): HA 5.120 5.120 5.141 -0.021 RESID 32 (N): C 175.198 175.198 174.190 1.008 RESID 32 (N): CA 51.869 51.869 52.004 -0.135 RESID 32 (N): CB 39.630 39.630 41.037 -1.407 RESID 32 (N): H 8.713 8.713 8.763 -0.050 RESID 33 (V): N 122.111 122.111 118.799 3.312 RESID 33 (V): HA 3.705 3.705 4.059 -0.354 RESID 33 (V): C 174.950 174.950 176.043 -1.093 RESID 33 (V): CA 63.847 63.847 62.606 1.241 RESID 33 (V): CB 32.350 32.350 32.342 0.008 RESID 33 (V): H 8.542 8.542 8.666 -0.124 RESID 34 (V): N 113.282 113.282 119.964 -6.682 RESID 34 (V): HA 4.645 4.645 4.839 -0.194 RESID 34 (V): C 175.574 175.574 174.734 0.840 RESID 34 (V): CA 59.974 59.974 60.753 -0.779 RESID 34 (V): CB 33.029 33.029 33.890 -0.861 RESID 34 (V): H 8.744 8.744 8.792 -0.048 RESID 35 (A): N 122.102 122.102 121.005 1.097 RESID 35 (A): HA 4.803 4.803 5.187 -0.384 RESID 35 (A): C 175.947 175.947 175.033 0.914 RESID 35 (A): CA 53.250 53.250 50.983 2.267 RESID 35 (A): CB 21.628 21.628 22.259 -0.631 RESID 35 (A): H 7.677 7.677 7.761 -0.084 RESID 36 (I): N 118.005 118.005 121.770 -3.765 RESID 36 (I): HA 4.028 4.028 4.331 -0.303 RESID 36 (I): C 173.116 173.116 173.916 -0.800 RESID 36 (I): CA 62.182 62.182 61.078 1.104 RESID 36 (I): CB 42.485 42.485 41.404 1.081 RESID 36 (I): H 8.126 8.126 8.665 -0.539 RESID 37 (N): N 125.632 125.632 126.530 -0.898 RESID 37 (N): HA 5.681 5.681 5.983 -0.302 RESID 37 (N): C 174.854 174.854 173.776 1.078 RESID 37 (N): CA 52.530 52.530 52.253 0.277 RESID 37 (N): CB 38.853 38.853 41.651 -2.798 RESID 37 (N): H 8.577 8.577 8.745 -0.168 RESID 38 (V): N 114.223 114.223 118.976 -4.753 RESID 38 (V): HA 5.203 5.203 4.854 0.349 RESID 38 (V): C 174.854 174.854 173.386 1.468 RESID 38 (V): CA 57.980 57.980 60.079 -2.099 RESID 38 (V): CB 36.044 36.044 35.784 0.260 RESID 38 (V): H 8.874 8.874 8.683 0.191 RESID 39 (E): N 118.277 118.277 121.830 -3.553 RESID 39 (E): HA 5.082 5.082 5.253 -0.171 RESID 39 (E): C 174.548 174.548 175.344 -0.796 RESID 39 (E): CA 54.993 54.993 53.954 1.039 RESID 39 (E): CB 33.578 33.578 34.364 -0.786 RESID 39 (E): H 8.761 8.761 9.232 -0.471 RESID 40 (S): N 114.960 114.960 119.934 -4.974 RESID 40 (S): HA 5.265 5.265 4.808 0.457 RESID 40 (S): C 175.783 175.783 175.104 0.679 RESID 40 (S): CA 55.880 55.880 57.989 -2.109 RESID 40 (S): CB 65.911 65.911 63.502 2.409 RESID 40 (S): H 8.500 8.500 8.371 0.129 RESID 41 (G): N 117.567 117.567 112.421 5.146 RESID 41 (G): C 174.119 174.119 174.850 -0.731 RESID 41 (G): CA 44.688 44.688 45.431 -0.743 RESID 41 (G): H 9.533 9.533 8.667 0.866 RESID 42 (D): N 122.141 122.141 121.029 1.112 RESID 42 (D): HA 4.800 4.800 4.818 -0.018 RESID 42 (D): C 176.121 176.121 177.457 -1.336 RESID 42 (D): CA 52.146 52.146 54.064 -1.918 RESID 42 (D): CB 39.354 39.354 42.032 -2.679 RESID 42 (D): H 8.644 8.644 8.233 0.411 RESID 43 (D): N 116.025 116.025 119.589 -3.564 RESID 43 (D): HA 4.229 4.229 4.492 -0.263 RESID 43 (D): C 176.018 176.018 176.609 -0.591 RESID 43 (D): CA 55.249 55.249 53.938 1.311 RESID 43 (D): CB 38.559 38.559 38.416 0.143 RESID 43 (D): H 9.111 9.111 8.686 0.425 RESID 44 (G): N 104.263 104.263 108.478 -4.215 RESID 44 (G): C 173.922 173.922 175.440 -1.518 RESID 44 (G): CA 45.301 45.301 45.291 0.010 RESID 44 (G): H 9.063 9.063 8.003 1.060 RESID 45 (Q): N 121.691 121.691 118.939 2.752 RESID 45 (Q): HA 4.086 4.086 4.184 -0.098 RESID 45 (Q): C 176.284 176.284 175.540 0.744 RESID 45 (Q): CA 58.118 58.118 58.449 -0.331 RESID 45 (Q): CB 27.674 27.674 29.610 -1.936 RESID 45 (Q): H 7.356 7.356 8.340 -0.984 RESID 46 (T): N 111.843 111.843 107.864 3.979 RESID 46 (T): HA 5.355 5.355 5.323 0.032 RESID 46 (T): C 174.451 174.451 173.279 1.172 RESID 46 (T): CA 59.644 59.644 59.417 0.227 RESID 46 (T): CB 72.714 72.714 71.414 1.300 RESID 46 (T): H 10.123 10.123 7.457 2.666 RESID 47 (L): N 119.302 119.302 125.034 -5.732 RESID 47 (L): HA 4.807 4.807 4.764 0.043 RESID 47 (L): C 175.487 175.487 174.864 0.623 RESID 47 (L): CA 53.070 53.070 53.674 -0.604 RESID 47 (L): CB 48.003 48.003 44.540 3.463 RESID 47 (L): H 8.364 8.364 8.686 -0.322 RESID 48 (N): N 116.844 116.844 120.487 -3.643 RESID 48 (N): HA 5.729 5.729 6.017 -0.288 RESID 48 (N): C 174.460 174.460 174.807 -0.347 RESID 48 (N): CA 52.739 52.739 51.853 0.886 RESID 48 (N): CB 43.413 43.413 43.169 0.244 RESID 48 (N): H 8.748 8.748 8.838 -0.090 RESID 49 (G): N 109.417 109.417 109.160 0.257 RESID 49 (G): C 172.126 172.126 172.118 0.008 RESID 49 (G): CA 46.491 46.491 46.162 0.329 RESID 49 (G): H 8.744 8.744 9.051 -0.307 RESID 50 (T): N 119.162 119.162 117.430 1.732 RESID 50 (T): HA 5.556 5.556 5.446 0.110 RESID 50 (T): C 171.790 171.790 173.269 -1.479 RESID 50 (T): CA 59.371 59.371 61.731 -2.360 RESID 50 (T): CB 72.799 72.799 71.933 0.866 RESID 50 (T): H 8.799 8.799 8.931 -0.132 RESID 51 (M): N 115.232 115.232 125.398 -10.166 RESID 51 (M): HA 4.886 4.886 4.997 -0.111 RESID 51 (M): C 172.708 172.708 174.609 -1.901 RESID 51 (M): CA 54.722 54.722 54.612 0.110 RESID 51 (M): CB 34.557 34.557 37.228 -2.671 RESID 51 (M): H 9.062 9.062 9.148 -0.086 RESID 52 (T): N 113.697 113.697 118.410 -4.713 RESID 52 (T): HA 4.682 4.682 4.924 -0.242 RESID 52 (T): C 173.952 173.952 173.627 0.325 RESID 52 (T): CA 61.395 61.395 61.295 0.100 RESID 52 (T): CB 71.734 71.734 70.567 1.167 RESID 52 (T): H 8.685 8.685 8.660 0.025 RESID 53 (Y): N 129.086 129.086 125.630 3.456 RESID 53 (Y): HA 4.800 4.800 4.899 -0.099 RESID 53 (Y): C 175.214 175.214 176.419 -1.205 RESID 53 (Y): CA 58.881 58.881 57.618 1.263 RESID 53 (Y): CB 40.512 40.512 40.305 0.207 RESID 53 (Y): H 10.112 10.112 8.989 1.123 RESID 54 (A): N 119.947 119.947 124.039 -4.092 RESID 54 (A): HA 4.002 4.002 4.259 -0.257 RESID 54 (A): C 178.285 178.285 177.615 0.670 RESID 54 (A): CA 53.971 53.971 53.240 0.731 RESID 54 (A): CB 18.717 18.717 17.355 1.363 RESID 54 (A): H 8.704 8.704 8.639 0.065 RESID 55 (G): N 110.940 110.940 112.273 -1.333 RESID 55 (G): C 173.903 173.903 174.247 -0.344 RESID 55 (G): CA 45.016 45.016 44.926 0.090 RESID 55 (G): H 8.745 8.745 8.206 0.539 RESID 56 (E): N 120.073 120.073 120.503 -0.430 RESID 56 (E): HA 4.709 4.709 4.646 0.063 RESID 56 (E): C 175.906 175.906 176.137 -0.231 RESID 56 (E): CA 54.423 54.423 55.199 -0.776 RESID 56 (E): CB 32.824 32.824 31.869 0.955 RESID 56 (E): H 8.039 8.039 7.873 0.166 RESID 57 (G): N 105.298 105.298 108.717 -3.419 RESID 57 (G): CA 43.802 43.802 43.643 0.159 RESID 57 (G): H 7.937 7.937 8.365 -0.428 RESID 58 (P): HA 4.934 4.934 4.764 0.170 RESID 58 (P): C 177.785 177.785 176.515 1.270 RESID 58 (P): CA 63.132 63.132 63.306 -0.174 RESID 58 (P): CB 31.840 31.840 32.197 -0.357 RESID 59 (I): N 117.386 117.386 118.604 -1.218 RESID 59 (I): HA 4.988 4.988 4.673 0.315 RESID 59 (I): C 175.688 175.688 175.106 0.582 RESID 59 (I): CA 59.543 59.543 59.125 0.418 RESID 59 (I): CB 42.288 42.288 41.528 0.760 RESID 59 (I): H 9.600 9.600 8.964 0.636 RESID 60 (G): N 107.164 107.164 107.733 -0.569 RESID 60 (G): C 173.787 173.787 172.608 1.179 RESID 60 (G): CA 46.235 46.235 44.488 1.747 RESID 60 (G): H 8.957 8.957 8.508 0.449 RESID 61 (F): N 124.597 124.597 125.864 -1.267 RESID 61 (F): HA 5.223 5.223 5.746 -0.523 RESID 61 (F): C 173.126 173.126 173.400 -0.274 RESID 61 (F): CA 56.861 56.861 56.124 0.737 RESID 61 (F): CB 43.217 43.217 43.318 -0.101 RESID 61 (F): H 8.788 8.788 9.174 -0.386 RESID 62 (R): N 129.706 129.706 127.671 2.035 RESID 62 (R): HA 5.132 5.132 5.160 -0.028 RESID 62 (R): C 172.456 172.456 172.864 -0.408 RESID 62 (R): CA 54.954 54.954 53.669 1.285 RESID 62 (R): CB 32.870 32.870 34.149 -1.279 RESID 62 (R): H 8.405 8.405 8.455 -0.050 RESID 63 (A): N 122.744 122.744 128.644 -5.900 RESID 63 (A): HA 5.345 5.345 5.390 -0.045 RESID 63 (A): C 176.120 176.120 175.497 0.623 RESID 63 (A): CA 49.919 49.919 49.958 -0.039 RESID 63 (A): CB 24.773 24.773 22.896 1.877 RESID 63 (A): H 8.628 8.628 8.619 0.009 RESID 64 (T): N 116.855 116.855 117.769 -0.914 RESID 64 (T): HA 4.848 4.848 5.360 -0.512 RESID 64 (T): C 172.957 172.957 175.713 -2.756 RESID 64 (T): CA 61.211 61.211 60.813 0.398 RESID 64 (T): CB 71.064 71.064 71.758 -0.694 RESID 64 (T): H 8.315 8.315 8.363 -0.048 RESID 65 (L): N 129.360 129.360 130.195 -0.835 RESID 65 (L): HA 3.362 3.362 3.727 -0.365 RESID 65 (L): C 176.459 176.459 178.202 -1.743 RESID 65 (L): CA 55.687 55.687 58.306 -2.619 RESID 65 (L): CB 41.711 41.711 42.238 -0.527 RESID 65 (L): H 8.877 8.877 8.919 -0.042 RESID 66 (L): N 128.683 128.683 114.828 13.855 RESID 66 (L): HA 4.376 4.376 3.878 0.498 RESID 66 (L): C 177.621 177.621 176.574 1.047 RESID 66 (L): CA 54.700 54.700 56.761 -2.061 RESID 66 (L): CB 42.302 42.302 39.971 2.331 RESID 66 (L): H 9.320 9.320 8.226 1.093 RESID 67 (G): N 105.361 105.361 108.280 -2.919 RESID 67 (G): C 173.618 173.618 172.584 1.034 RESID 67 (G): CA 43.367 43.367 45.480 -2.113 RESID 67 (G): H 6.639 6.639 8.415 -1.776 RESID 68 (N): N 121.848 121.848 118.295 3.553 RESID 68 (N): HA 4.331 4.331 4.583 -0.252 RESID 68 (N): C 174.316 174.316 173.914 0.402 RESID 68 (N): CA 54.552 54.552 52.942 1.610 RESID 68 (N): CB 37.165 37.165 40.754 -3.589 RESID 68 (N): H 9.236 9.236 7.556 1.680 RESID 69 (N): N 109.509 109.509 116.027 -6.518 RESID 69 (N): HA 4.080 4.080 4.304 -0.224 RESID 69 (N): C 171.456 171.456 173.588 -2.132 RESID 69 (N): CA 55.750 55.750 54.773 0.977 RESID 69 (N): CB 37.306 37.306 37.831 -0.525 RESID 69 (N): H 8.651 8.651 9.344 -0.693 RESID 70 (S): N 113.479 113.479 112.138 1.341 RESID 70 (S): HA 5.437 5.437 5.305 0.132 RESID 70 (S): C 173.750 173.750 172.598 1.152 RESID 70 (S): CA 57.139 57.139 57.542 -0.403 RESID 70 (S): CB 63.818 63.818 67.414 -3.596 RESID 70 (S): H 7.693 7.693 7.268 0.425 RESID 71 (Y): N 123.132 123.132 119.232 3.900 RESID 71 (Y): HA 5.143 5.143 4.927 0.216 RESID 71 (Y): CA 56.648 56.648 57.375 -0.727 RESID 71 (Y): CB 42.445 42.445 43.004 -0.559 RESID 71 (Y): H 9.326 9.326 9.433 -0.107 RESID 72 (E): N 122.396 122.396 123.959 -1.563 RESID 72 (E): HA 4.806 4.806 4.724 0.082 RESID 72 (E): C 175.698 175.698 175.193 0.505 RESID 72 (E): CA 55.167 55.167 55.823 -0.656 RESID 72 (E): CB 30.184 30.184 31.664 -1.480 RESID 72 (E): H 8.624 8.624 9.017 -0.393 RESID 73 (V): N 128.513 128.513 127.839 0.674 RESID 73 (V): HA 4.199 4.199 4.264 -0.065 RESID 73 (V): C 175.369 175.369 174.625 0.744 RESID 73 (V): CA 61.480 61.480 61.645 -0.165 RESID 73 (V): CB 33.333 33.333 33.042 0.291 RESID 73 (V): H 8.564 8.564 9.155 -0.591 RESID 74 (E): N 124.842 124.842 127.223 -2.381 RESID 74 (E): HA 5.087 5.087 5.036 0.051 RESID 74 (E): C 174.415 174.415 174.900 -0.485 RESID 74 (E): CA 54.337 54.337 54.781 -0.444 RESID 74 (E): CB 35.157 35.157 33.123 2.034 RESID 74 (E): H 9.011 9.011 9.044 -0.033 RESID 75 (N): N 116.136 116.136 122.268 -6.132 RESID 75 (N): HA 6.139 6.139 5.647 0.492 RESID 75 (N): C 172.703 172.703 173.777 -1.074 RESID 75 (N): CA 51.825 51.825 51.728 0.097 RESID 75 (N): CB 45.896 45.896 42.427 3.469 RESID 75 (N): H 9.424 9.424 9.132 0.292 RESID 76 (Q): N 120.762 120.762 121.565 -0.803 RESID 76 (Q): HA 4.040 4.040 4.320 -0.280 RESID 76 (Q): C 173.113 173.113 173.902 -0.789 RESID 76 (Q): CA 54.223 54.223 54.421 -0.198 RESID 76 (Q): CB 30.348 30.348 31.113 -0.764 RESID 76 (Q): H 7.106 7.106 8.843 -1.737 RESID 77 (W): N 125.598 125.598 125.024 0.574 RESID 77 (W): HA 5.152 5.152 5.107 0.045 RESID 77 (W): C 175.502 175.502 175.501 0.001 RESID 77 (W): CA 55.764 55.764 56.731 -0.967 RESID 77 (W): CB 29.999 29.999 30.796 -0.797 RESID 77 (W): H 8.181 8.181 8.176 0.005 RESID 78 (G): N 107.901 107.901 108.781 -0.880 RESID 78 (G): C 174.611 174.611 174.523 0.088 RESID 78 (G): CA 44.902 44.902 44.930 -0.028 RESID 78 (G): H 8.778 8.778 8.789 -0.011 RESID 79 (G): N 109.844 109.844 107.244 2.600 RESID 79 (G): C 173.782 173.782 173.951 -0.169 RESID 79 (G): CA 43.793 43.793 44.462 -0.669 RESID 79 (G): H 8.198 8.198 7.346 0.852 RESID 80 (D): N 115.837 115.837 117.389 -1.552 RESID 80 (D): HA 4.241 4.241 4.314 -0.073 RESID 80 (D): C 177.285 177.285 176.574 0.711 RESID 80 (D): CA 56.183 56.183 55.828 0.355 RESID 80 (D): CB 40.523 40.523 40.688 -0.165 RESID 80 (D): H 8.132 8.132 8.624 -0.492 RESID 81 (S): N 112.690 112.690 115.287 -2.597 RESID 81 (S): HA 4.513 4.513 4.345 0.168 RESID 81 (S): C 173.684 173.684 174.341 -0.657 RESID 81 (S): CA 57.232 57.232 58.268 -1.036 RESID 81 (S): CB 63.170 63.170 63.231 -0.061 RESID 81 (S): H 8.179 8.179 8.054 0.125 RESID 82 (A): N 126.310 126.310 125.692 0.618 RESID 82 (A): HA 4.403 4.403 4.476 -0.073 RESID 82 (A): CA 50.466 50.466 49.850 0.616 RESID 82 (A): CB 18.198 18.198 18.690 -0.492 RESID 82 (A): H 7.274 7.274 7.184 0.090 RESID 83 (P): HA 4.373 4.373 4.192 0.181 RESID 83 (P): C 175.378 175.378 175.225 0.153 RESID 83 (P): CA 62.327 62.327 62.129 0.198 RESID 83 (P): CB 32.164 32.164 32.524 -0.360 RESID 84 (W): N 120.106 120.106 116.606 3.500 RESID 84 (W): HA 4.271 4.271 4.417 -0.146 RESID 84 (W): C 176.358 176.358 175.926 0.432 RESID 84 (W): CA 56.946 56.946 56.663 0.283 RESID 84 (W): CB 29.716 29.716 30.971 -1.255 RESID 84 (W): H 8.329 8.329 7.953 0.376 RESID 85 (H): N 118.543 118.543 120.298 -1.755 RESID 85 (H): HA 4.918 4.918 4.914 0.004 RESID 85 (H): C 174.950 174.950 174.596 0.354 RESID 85 (H): CA 53.469 53.469 54.970 -1.501 RESID 85 (H): CB 31.673 31.673 33.288 -1.615 RESID 85 (H): H 9.204 9.204 8.983 0.221 RESID 86 (S): N 117.803 117.803 116.925 0.878 RESID 86 (S): HA 4.412 4.412 4.139 0.273 RESID 86 (S): C 175.691 175.691 174.880 0.811 RESID 86 (S): CA 60.257 60.257 59.134 1.123 RESID 86 (S): CB 63.015 63.015 63.703 -0.688 RESID 86 (S): H 9.168 9.168 8.954 0.214 RESID 87 (G): N 115.773 115.773 113.086 2.687 RESID 87 (G): C 174.288 174.288 173.824 0.464 RESID 87 (G): CA 44.701 44.701 45.004 -0.303 RESID 87 (G): H 9.284 9.284 8.966 0.318 RESID 88 (G): N 109.162 109.162 108.945 0.217 RESID 88 (G): C 171.120 171.120 171.749 -0.629 RESID 88 (G): CA 44.594 44.594 45.109 -0.515 RESID 88 (G): H 8.054 8.054 7.888 0.166 RESID 89 (N): N 117.048 117.048 119.208 -2.160 RESID 89 (N): HA 6.038 6.038 5.388 0.650 RESID 89 (N): C 175.287 175.287 175.036 0.251 RESID 89 (N): CA 51.865 51.865 52.656 -0.791 RESID 89 (N): CB 39.605 39.605 40.441 -0.836 RESID 89 (N): H 8.516 8.516 8.759 -0.243 RESID 90 (W): N 125.844 125.844 126.452 -0.608 RESID 90 (W): HA 5.253 5.253 5.079 0.174 RESID 90 (W): C 175.278 175.278 175.721 -0.443 RESID 90 (W): CA 54.268 54.268 54.103 0.165 RESID 90 (W): CB 31.958 31.958 31.120 0.838 RESID 90 (W): H 9.282 9.282 9.320 -0.038 RESID 91 (I): N 123.134 123.134 121.533 1.601 RESID 91 (I): HA 5.446 5.446 4.575 0.871 RESID 91 (I): C 175.489 175.489 175.112 0.377 RESID 91 (I): CA 60.826 60.826 60.843 -0.017 RESID 91 (I): CB 39.676 39.676 38.769 0.907 RESID 91 (I): H 9.318 9.318 8.566 0.752 RESID 92 (L): N 123.452 123.452 128.697 -5.245 RESID 92 (L): HA 3.942 3.942 3.524 0.418 RESID 92 (L): C 173.620 173.620 174.228 -0.608 RESID 92 (L): CA 52.256 52.256 53.667 -1.411 RESID 92 (L): CB 43.508 43.508 42.560 0.948 RESID 92 (L): H 8.463 8.463 8.443 0.020 RESID 93 (G): N 103.987 103.987 107.906 -3.919 RESID 93 (G): C 172.284 172.284 174.207 -1.923 RESID 93 (G): CA 43.500 43.500 45.551 -2.051 RESID 93 (G): H 2.937 2.937 6.787 -3.850 RESID 94 (S): N 110.274 110.274 117.963 -7.689 RESID 94 (S): HA 4.711 4.711 4.864 -0.153 RESID 94 (S): C 174.784 174.784 175.208 -0.424 RESID 94 (S): CA 56.555 56.555 59.070 -2.515 RESID 94 (S): CB 65.051 65.051 64.645 0.406 RESID 94 (S): H 7.919 7.919 9.740 -1.821 RESID 95 (R): N 123.020 123.020 122.169 0.851 RESID 95 (R): HA 4.672 4.672 4.433 0.239 RESID 95 (R): C 176.120 176.120 177.299 -1.179 RESID 95 (R): CA 55.374 55.374 54.912 0.462 RESID 95 (R): CB 31.848 31.848 31.893 -0.045 RESID 95 (R): H 9.148 9.148 7.600 1.548 RESID 96 (E): N 120.357 120.357 124.640 -4.283 RESID 96 (E): HA 4.282 4.282 4.088 0.194 RESID 96 (E): C 176.278 176.278 176.163 0.115 RESID 96 (E): CA 56.530 56.530 58.700 -2.170 RESID 96 (E): CB 30.153 30.153 29.457 0.696 RESID 96 (E): H 8.610 8.610 8.862 -0.252 RESID 97 (N): N 117.678 117.678 115.803 1.875 RESID 97 (N): HA 4.612 4.612 4.771 -0.159 RESID 97 (N): C 173.949 173.949 173.888 0.061 RESID 97 (N): CA 53.015 53.015 52.283 0.732 RESID 97 (N): CB 38.166 38.166 38.377 -0.211 RESID 97 (N): H 8.533 8.533 8.124 0.409 RESID 98 (Q): N 118.592 118.592 119.399 -0.807 RESID 98 (Q): HA 4.360 4.360 4.393 -0.033 RESID 98 (Q): C 173.116 173.116 173.874 -0.758 RESID 98 (Q): CA 55.628 55.628 55.453 0.175 RESID 98 (Q): CB 30.869 30.869 32.266 -1.397 RESID 98 (Q): H 7.663 7.663 7.306 0.357 RESID 99 (N): N 122.855 122.855 120.668 2.187 RESID 99 (N): HA 5.135 5.135 5.412 -0.277 RESID 99 (N): C 175.287 175.287 175.756 -0.469 RESID 99 (N): CA 52.990 52.990 52.150 0.840 RESID 99 (N): CB 40.491 40.491 40.304 0.187 RESID 99 (N): H 8.759 8.759 8.592 0.167 RESID 100 (V): N 121.385 121.385 120.406 0.979 RESID 100 (V): HA 3.748 3.748 3.791 -0.043 RESID 100 (V): C 174.956 174.956 176.783 -1.827 RESID 100 (V): CA 63.843 63.843 64.649 -0.806 RESID 100 (V): CB 32.443 32.443 31.535 0.908 RESID 100 (V): H 8.717 8.717 8.230 0.487 RESID 101 (V): N 112.736 112.736 123.154 -10.418 RESID 101 (V): HA 4.645 4.645 4.456 0.189 RESID 101 (V): C 175.577 175.577 174.353 1.224 RESID 101 (V): CA 59.963 59.963 61.494 -1.531 RESID 101 (V): CB 33.041 33.041 33.805 -0.764 RESID 101 (V): H 8.802 8.802 8.936 -0.134 RESID 102 (A): N 122.104 122.104 120.699 1.405 RESID 102 (A): HA 4.807 4.807 5.069 -0.262 RESID 102 (A): C 176.046 176.046 174.936 1.110 RESID 102 (A): CA 53.254 53.254 50.979 2.275 RESID 102 (A): CB 21.625 21.625 22.323 -0.698 RESID 102 (A): H 7.677 7.677 7.731 -0.054 RESID 103 (I): N 118.218 118.218 121.101 -2.883 RESID 103 (I): HA 4.027 4.027 4.523 -0.496 RESID 103 (I): C 173.118 173.118 173.992 -0.874 RESID 103 (I): CA 62.227 62.227 59.239 2.989 RESID 103 (I): CB 42.471 42.471 41.377 1.094 RESID 103 (I): H 8.102 8.102 8.400 -0.298 RESID 104 (N): N 125.938 125.938 126.307 -0.369 RESID 104 (N): HA 5.686 5.686 5.176 0.510 RESID 104 (N): C 174.870 174.870 173.624 1.246 RESID 104 (N): CA 52.553 52.553 52.612 -0.059 RESID 104 (N): CB 38.852 38.852 40.220 -1.368 RESID 104 (N): H 8.668 8.668 9.142 -0.474 RESID 105 (V): N 114.631 114.631 119.554 -4.923 RESID 105 (V): HA 5.205 5.205 5.010 0.195 RESID 105 (V): C 174.788 174.788 173.512 1.276 RESID 105 (V): CA 57.979 57.979 60.207 -2.228 RESID 105 (V): CB 36.040 36.040 35.400 0.640 RESID 105 (V): H 8.933 8.933 8.857 0.076 RESID 106 (E): N 118.347 118.347 126.940 -8.593 RESID 106 (E): HA 5.080 5.080 5.019 0.062 RESID 106 (E): C 174.777 174.777 174.920 -0.143 RESID 106 (E): CA 54.967 54.967 55.509 -0.542 RESID 106 (E): CB 33.643 33.643 31.007 2.636 RESID 106 (E): H 8.814 8.814 8.480 0.334 RESID 107 (S): N 115.335 115.335 119.447 -4.112 RESID 107 (S): HA 5.266 5.266 4.814 0.452 RESID 107 (S): C 175.787 175.787 172.708 3.079 RESID 107 (S): CA 55.888 55.888 57.892 -2.003 RESID 107 (S): CB 65.921 65.921 66.791 -0.870 RESID 107 (S): H 8.576 8.576 9.050 -0.474 RESID 108 (G): N 117.567 117.567 109.454 8.113 RESID 108 (G): C 173.959 173.959 173.827 0.132 RESID 108 (G): CA 44.677 44.677 45.023 -0.346 RESID 108 (G): H 9.532 9.532 8.581 0.951 RESID 109 (D): N 122.108 122.108 128.198 -6.090 RESID 109 (D): HA 4.801 4.801 4.568 0.233 RESID 109 (D): C 176.203 176.203 176.253 -0.050 RESID 109 (D): CA 52.134 52.134 55.471 -3.337 RESID 109 (D): CB 39.342 39.342 40.668 -1.326 RESID 109 (D): H 8.605 8.605 8.641 -0.036 RESID 110 (D): N 116.197 116.197 121.852 -5.655 RESID 110 (D): HA 4.222 4.222 4.299 -0.077 RESID 110 (D): C 175.951 175.951 175.876 0.075 RESID 110 (D): CA 55.198 55.198 55.396 -0.198 RESID 110 (D): CB 38.630 38.630 39.311 -0.681 RESID 110 (D): H 9.087 9.087 8.772 0.315 RESID 111 (G): N 103.841 103.841 104.992 -1.151 RESID 111 (G): C 173.924 173.924 175.065 -1.141 RESID 111 (G): CA 45.163 45.163 45.588 -0.425 RESID 111 (G): H 8.930 8.930 7.897 1.033 RESID 112 (Q): N 121.626 121.626 118.919 2.707 RESID 112 (Q): HA 4.070 4.070 4.050 0.020 RESID 112 (Q): C 176.431 176.431 174.748 1.683 RESID 112 (Q): CA 58.273 58.273 58.880 -0.607 RESID 112 (Q): CB 27.693 27.693 29.096 -1.403 RESID 112 (Q): H 7.351 7.351 8.199 -0.848 RESID 113 (T): N 112.322 112.322 106.814 5.508 RESID 113 (T): HA 5.331 5.331 5.117 0.214 RESID 113 (T): C 174.452 174.452 172.991 1.461 RESID 113 (T): CA 59.739 59.739 59.832 -0.093 RESID 113 (T): CB 71.773 71.773 72.147 -0.374 RESID 113 (T): H 10.053 10.053 7.569 2.483 RESID 114 (L): N 122.083 122.083 121.736 0.347 RESID 114 (L): HA 4.581 4.581 4.655 -0.074 RESID 114 (L): C 175.113 175.113 174.813 0.300 RESID 114 (L): CA 52.905 52.905 54.112 -1.207 RESID 114 (L): CB 47.033 47.033 44.350 2.683 RESID 114 (L): H 8.978 8.978 8.867 0.111 RESID 115 (N): N 118.846 118.846 122.150 -3.304 RESID 115 (N): HA 5.770 5.770 5.708 0.062 RESID 115 (N): C 174.788 174.788 175.348 -0.560 RESID 115 (N): CA 52.342 52.342 51.537 0.805 RESID 115 (N): CB 43.414 43.414 42.077 1.337 RESID 115 (N): H 8.837 8.837 8.679 0.158 RESID 116 (G): N 109.661 109.661 109.208 0.453 RESID 116 (G): C 172.452 172.452 172.720 -0.268 RESID 116 (G): CA 46.471 46.471 46.228 0.243 RESID 116 (G): H 8.625 8.625 8.974 -0.349 RESID 117 (T): N 120.009 120.009 114.464 5.545 RESID 117 (T): HA 5.556 5.556 5.638 -0.082 RESID 117 (T): C 171.619 171.619 173.132 -1.513 RESID 117 (T): CA 59.373 59.373 60.633 -1.260 RESID 117 (T): CB 72.777 72.777 72.825 -0.048 RESID 117 (T): H 8.911 8.911 8.962 -0.051 RESID 118 (M): N 115.550 115.550 116.961 -1.411 RESID 118 (M): HA 4.889 4.889 5.318 -0.429 RESID 118 (M): C 172.707 172.707 174.028 -1.321 RESID 118 (M): CA 54.714 54.714 54.813 -0.099 RESID 118 (M): CB 33.663 33.663 37.257 -3.594 RESID 118 (M): H 9.159 9.159 9.426 -0.267 RESID 119 (T): N 113.716 113.716 115.262 -1.546 RESID 119 (T): HA 4.682 4.682 4.857 -0.175 RESID 119 (T): C 173.952 173.952 173.162 0.790 RESID 119 (T): CA 61.395 61.395 61.641 -0.245 RESID 119 (T): CB 71.746 71.746 72.346 -0.600 RESID 119 (T): H 8.685 8.685 8.597 0.088 RESID 120 (Y): N 129.153 129.153 124.518 4.635 RESID 120 (Y): HA 4.800 4.800 5.086 -0.286 RESID 120 (Y): C 175.214 175.214 175.933 -0.719 RESID 120 (Y): CA 58.877 58.877 57.429 1.448 RESID 120 (Y): CB 40.502 40.502 40.722 -0.220 RESID 120 (Y): H 10.107 10.107 8.860 1.248 RESID 121 (A): N 119.947 119.947 123.885 -3.938 RESID 121 (A): HA 4.004 4.004 4.355 -0.351 RESID 121 (A): C 178.456 178.456 177.953 0.503 RESID 121 (A): CA 53.956 53.956 53.685 0.271 RESID 121 (A): CB 18.710 18.710 19.136 -0.426 RESID 121 (A): H 8.704 8.704 8.210 0.494 RESID 122 (G): N 111.186 111.186 110.619 0.567 RESID 122 (G): C 173.949 173.949 174.319 -0.370 RESID 122 (G): CA 45.002 45.002 45.599 -0.597 RESID 122 (G): H 8.792 8.792 8.775 0.017 RESID 123 (E): N 120.099 120.099 120.009 0.090 RESID 123 (E): HA 4.705 4.705 4.631 0.074 RESID 123 (E): C 175.912 175.912 175.741 0.171 RESID 123 (E): CA 54.414 54.414 54.788 -0.374 RESID 123 (E): CB 32.784 32.784 32.379 0.405 RESID 123 (E): H 8.072 8.072 7.659 0.413 RESID 124 (G): N 105.303 105.303 109.133 -3.830 RESID 124 (G): CA 43.802 43.802 43.610 0.192 RESID 124 (G): H 7.939 7.939 8.404 -0.465 RESID 125 (P): HA 4.935 4.935 4.917 0.018 RESID 125 (P): C 177.788 177.788 176.463 1.325 RESID 125 (P): CA 63.131 63.131 62.856 0.275 RESID 125 (P): CB 31.859 31.859 32.380 -0.521 RESID 126 (I): N 117.387 117.387 117.554 -0.167 RESID 126 (I): HA 4.899 4.899 4.763 0.136 RESID 126 (I): C 175.625 175.625 174.997 0.628 RESID 126 (I): CA 59.453 59.453 59.176 0.277 RESID 126 (I): CB 42.548 42.548 41.510 1.038 RESID 126 (I): H 9.599 9.599 9.037 0.562 RESID 127 (G): N 106.753 106.753 108.543 -1.790 RESID 127 (G): C 173.627 173.627 172.759 0.868 RESID 127 (G): CA 46.283 46.283 44.641 1.642 RESID 127 (G): H 8.840 8.840 8.742 0.098 RESID 128 (F): N 124.826 124.826 126.384 -1.558 RESID 128 (F): HA 4.944 4.944 5.213 -0.269 RESID 128 (F): C 173.087 173.087 173.215 -0.128 RESID 128 (F): CA 57.009 57.009 56.624 0.384 RESID 128 (F): CB 43.160 43.160 43.384 -0.224 RESID 128 (F): H 8.924 8.924 9.235 -0.311 RESID 129 (K): N 131.518 131.518 128.434 3.084 RESID 129 (K): HA 4.883 4.883 4.698 0.185 RESID 129 (K): C 173.863 173.863 173.891 -0.028 RESID 129 (K): CA 55.735 55.735 54.578 1.157 RESID 129 (K): CB 34.721 34.721 35.097 -0.376 RESID 129 (K): H 8.201 8.201 8.332 -0.131 RESID 130 (G): N 114.030 114.030 112.621 1.409 RESID 130 (G): C 171.951 171.951 172.084 -0.133 RESID 130 (G): CA 43.787 43.787 43.394 0.393 RESID 130 (G): H 9.325 9.325 8.639 0.686 RESID 131 (T): N 120.583 120.583 117.190 3.393 RESID 131 (T): HA 4.939 4.939 5.099 -0.160 RESID 131 (T): C 173.118 173.118 172.952 0.166 RESID 131 (T): CA 61.266 61.266 60.002 1.264 RESID 131 (T): CB 70.392 70.392 71.672 -1.280 RESID 131 (T): H 8.916 8.916 8.685 0.231 RESID 132 (L): N 130.774 130.774 129.733 1.041 RESID 132 (L): HA 3.500 3.500 3.984 -0.484 RESID 132 (L): C 176.574 176.574 175.672 0.902 RESID 132 (L): CA 56.187 56.187 54.466 1.721 RESID 132 (L): CB 42.447 42.447 42.819 -0.372 RESID 132 (L): H 8.527 8.527 8.854 -0.327 N HA C CA CB H RESID 4 (Y): -4.181 -0.097 0.951 -0.117 -1.039 -0.054 RESID 5 (N): 0.936 0.143 1.074 0.246 -1.490 -0.233 RESID 6 (V): 4.181 0.150 0.572 0.655 0.728 0.206 RESID 7 (E): -2.040 0.090 -0.366 -0.787 1.530 -0.028 RESID 8 (N): -4.711 0.144 -0.958 -0.848 2.238 0.143 RESID 9 (Q): -1.426 -0.337 -0.783 -0.350 -0.149 -1.855 RESID 10 (W): 3.265 -0.116 -0.251 0.373 -0.210 0.481 RESID 11 (G): -1.359 ----- -0.577 0.193 ----- 0.537 RESID 12 (G): 1.531 ----- -0.571 -0.861 ----- 0.247 RESID 13 (S): -3.924 0.006 1.082 1.658 -1.006 0.159 RESID 14 (S): 2.094 0.473 0.746 -2.590 0.739 -0.357 RESID 15 (A): 3.311 -0.097 ----- 0.296 -0.555 -0.129 RESID 16 (P): ----- 0.165 0.361 0.086 -0.516 ----- RESID 17 (W): 1.239 -0.206 -0.124 0.097 -1.009 0.261 RESID 18 (N): -2.000 0.085 0.086 -0.954 2.063 0.218 RESID 19 (E): -2.085 -0.643 0.095 2.186 -0.223 0.046 RESID 20 (G): 0.232 ----- 1.712 0.056 ----- 0.461 RESID 21 (G): 3.066 ----- -0.333 -0.839 ----- 0.678 RESID 22 (Q): -0.129 0.636 1.415 0.308 -1.032 -0.014 RESID 23 (W): 4.421 0.176 ----- 0.009 -0.810 0.544 RESID 24 (E): 2.230 0.162 -1.116 0.397 -1.381 0.823 RESID 25 (I): -2.879 0.302 0.974 -0.178 0.316 0.347 RESID 26 (G): -2.107 ----- -3.224 -0.909 ----- -4.450 RESID 27 (S): -3.642 0.504 -1.253 -4.494 0.724 -0.816 RESID 28 (R): -0.786 0.228 -0.106 -0.768 0.635 -0.652 RESID 29 (S): -0.016 -0.234 -0.343 0.585 -0.615 0.013 RESID 30 (D): -3.052 0.004 -1.316 -2.533 -0.561 0.166 RESID 31 (Q): -0.036 -0.122 -1.194 0.032 2.843 -0.987 RESID 32 (N): 0.092 -0.021 1.008 -0.135 -1.407 -0.050 RESID 33 (V): 3.312 -0.354 -1.093 1.241 0.008 -0.124 RESID 34 (V): -6.682 -0.194 0.840 -0.779 -0.861 -0.048 RESID 35 (A): 1.097 -0.384 0.914 2.267 -0.631 -0.084 RESID 36 (I): -3.765 -0.303 -0.800 1.104 1.081 -0.539 RESID 37 (N): -0.898 -0.302 1.078 0.277 -2.798 -0.168 RESID 38 (V): -4.753 0.349 1.468 -2.099 0.260 0.191 RESID 39 (E): -3.553 -0.171 -0.796 1.039 -0.786 -0.471 RESID 40 (S): -4.974 0.457 0.679 -2.109 2.409 0.129 RESID 41 (G): 5.146 ----- -0.731 -0.743 ----- 0.866 RESID 42 (D): 1.112 -0.018 -1.336 -1.918 -2.679 0.411 RESID 43 (D): -3.564 -0.263 -0.591 1.311 0.143 0.425 RESID 44 (G): -4.215 ----- -1.518 0.010 ----- 1.060 RESID 45 (Q): 2.752 -0.098 0.744 -0.331 -1.936 -0.984 RESID 46 (T): 3.979 0.032 1.172 0.227 1.300 2.666 RESID 47 (L): -5.732 0.043 0.623 -0.604 3.463 -0.322 RESID 48 (N): -3.643 -0.288 -0.347 0.886 0.244 -0.090 RESID 49 (G): 0.257 ----- 0.008 0.329 ----- -0.307 RESID 50 (T): 1.732 0.110 -1.479 -2.360 0.866 -0.132 RESID 51 (M): -10.166 -0.111 -1.901 0.110 -2.671 -0.086 RESID 52 (T): -4.713 -0.242 0.325 0.100 1.167 0.025 RESID 53 (Y): 3.456 -0.099 -1.205 1.263 0.207 1.123 RESID 54 (A): -4.092 -0.257 0.670 0.731 1.363 0.065 RESID 55 (G): -1.333 ----- -0.344 0.090 ----- 0.539 RESID 56 (E): -0.430 0.063 -0.231 -0.776 0.955 0.166 RESID 57 (G): -3.419 ----- ----- 0.159 ----- -0.428 RESID 58 (P): ----- 0.170 1.270 -0.174 -0.357 ----- RESID 59 (I): -1.218 0.315 0.582 0.418 0.760 0.636 RESID 60 (G): -0.569 ----- 1.179 1.747 ----- 0.449 RESID 61 (F): -1.267 -0.523 -0.274 0.737 -0.101 -0.386 RESID 62 (R): 2.035 -0.028 -0.408 1.285 -1.279 -0.050 RESID 63 (A): -5.900 -0.045 0.623 -0.039 1.877 0.009 RESID 64 (T): -0.914 -0.512 -2.756 0.398 -0.694 -0.048 RESID 65 (L): -0.835 -0.365 -1.743 -2.619 -0.527 -0.042 RESID 66 (L): 13.855 0.498 1.047 -2.061 2.331 1.093 RESID 67 (G): -2.919 ----- 1.034 -2.113 ----- -1.776 RESID 68 (N): 3.553 -0.252 0.402 1.610 -3.589 1.680 RESID 69 (N): -6.518 -0.224 -2.132 0.977 -0.525 -0.693 RESID 70 (S): 1.341 0.132 1.152 -0.403 -3.596 0.425 RESID 71 (Y): 3.900 0.216 ----- -0.727 -0.559 -0.107 RESID 72 (E): -1.563 0.082 0.505 -0.656 -1.480 -0.393 RESID 73 (V): 0.674 -0.065 0.744 -0.165 0.291 -0.591 RESID 74 (E): -2.381 0.051 -0.485 -0.444 2.034 -0.033 RESID 75 (N): -6.132 0.492 -1.074 0.097 3.469 0.292 RESID 76 (Q): -0.803 -0.280 -0.789 -0.198 -0.764 -1.737 RESID 77 (W): 0.574 0.045 0.001 -0.967 -0.797 0.005 RESID 78 (G): -0.880 ----- 0.088 -0.028 ----- -0.011 RESID 79 (G): 2.600 ----- -0.169 -0.669 ----- 0.852 RESID 80 (D): -1.552 -0.073 0.711 0.355 -0.165 -0.492 RESID 81 (S): -2.597 0.168 -0.657 -1.036 -0.061 0.125 RESID 82 (A): 0.618 -0.073 ----- 0.616 -0.492 0.090 RESID 83 (P): ----- 0.181 0.153 0.198 -0.360 ----- RESID 84 (W): 3.500 -0.146 0.432 0.283 -1.255 0.376 RESID 85 (H): -1.755 0.004 0.354 -1.501 -1.615 0.221 RESID 86 (S): 0.878 0.273 0.811 1.123 -0.688 0.214 RESID 87 (G): 2.687 ----- 0.464 -0.303 ----- 0.318 RESID 88 (G): 0.217 ----- -0.629 -0.515 ----- 0.166 RESID 89 (N): -2.160 0.650 0.251 -0.791 -0.836 -0.243 RESID 90 (W): -0.608 0.174 -0.443 0.165 0.838 -0.038 RESID 91 (I): 1.601 0.871 0.377 -0.017 0.907 0.752 RESID 92 (L): -5.245 0.418 -0.608 -1.411 0.948 0.020 RESID 93 (G): -3.919 ----- -1.923 -2.051 ----- -3.850 RESID 94 (S): -7.689 -0.153 -0.424 -2.515 0.406 -1.821 RESID 95 (R): 0.851 0.239 -1.179 0.462 -0.045 1.548 RESID 96 (E): -4.283 0.194 0.115 -2.170 0.696 -0.252 RESID 97 (N): 1.875 -0.159 0.061 0.732 -0.211 0.409 RESID 98 (Q): -0.807 -0.033 -0.758 0.175 -1.397 0.357 RESID 99 (N): 2.187 -0.277 -0.469 0.840 0.187 0.167 RESID 100 (V): 0.979 -0.043 -1.827 -0.806 0.908 0.487 RESID 101 (V): -10.418 0.189 1.224 -1.531 -0.764 -0.134 RESID 102 (A): 1.405 -0.262 1.110 2.275 -0.698 -0.054 RESID 103 (I): -2.883 -0.496 -0.874 2.989 1.094 -0.298 RESID 104 (N): -0.369 0.510 1.246 -0.059 -1.368 -0.474 RESID 105 (V): -4.923 0.195 1.276 -2.228 0.640 0.076 RESID 106 (E): -8.593 0.062 -0.143 -0.542 2.636 0.334 RESID 107 (S): -4.112 0.452 3.079 -2.003 -0.870 -0.474 RESID 108 (G): 8.113 ----- 0.132 -0.346 ----- 0.951 RESID 109 (D): -6.090 0.233 -0.050 -3.337 -1.326 -0.036 RESID 110 (D): -5.655 -0.077 0.075 -0.198 -0.681 0.315 RESID 111 (G): -1.151 ----- -1.141 -0.425 ----- 1.033 RESID 112 (Q): 2.707 0.020 1.683 -0.607 -1.403 -0.848 RESID 113 (T): 5.508 0.214 1.461 -0.093 -0.374 2.483 RESID 114 (L): 0.347 -0.074 0.300 -1.207 2.683 0.111 RESID 115 (N): -3.304 0.062 -0.560 0.805 1.337 0.158 RESID 116 (G): 0.453 ----- -0.268 0.243 ----- -0.349 RESID 117 (T): 5.545 -0.082 -1.513 -1.260 -0.048 -0.051 RESID 118 (M): -1.411 -0.429 -1.321 -0.099 -3.594 -0.267 RESID 119 (T): -1.546 -0.175 0.790 -0.245 -0.600 0.088 RESID 120 (Y): 4.635 -0.286 -0.719 1.448 -0.220 1.248 RESID 121 (A): -3.938 -0.351 0.503 0.271 -0.426 0.494 RESID 122 (G): 0.567 ----- -0.370 -0.597 ----- 0.017 RESID 123 (E): 0.090 0.074 0.171 -0.374 0.405 0.413 RESID 124 (G): -3.830 ----- ----- 0.192 ----- -0.465 RESID 125 (P): ----- 0.018 1.325 0.275 -0.521 ----- RESID 126 (I): -0.167 0.136 0.628 0.277 1.038 0.562 RESID 127 (G): -1.790 ----- 0.868 1.642 ----- 0.098 RESID 128 (F): -1.558 -0.269 -0.128 0.384 -0.224 -0.311 RESID 129 (K): 3.084 0.185 -0.028 1.157 -0.376 -0.131 RESID 130 (G): 1.409 ----- -0.133 0.393 ----- 0.686 RESID 131 (T): 3.393 -0.160 0.166 1.264 -1.280 0.231 RESID 132 (L): 1.041 -0.484 0.902 1.721 -0.372 -0.327 DATA CS_STAT_INFO N RMS: 3.673 ppm Count: 126 Average Difference: 0.729 +/- 3.614 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 154 Average Difference: -0.008 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 124 Average Difference: 0.020 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 130 Average Difference: 0.167 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 106 Average Difference: 0.093 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.843 ppm Count: 126 Average Difference: -0.023 +/- 0.846 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 123.001 0.201 RESID 3 (L): HA 5.157 5.157 4.836 0.321 RESID 3 (L): C 175.786 175.786 175.107 0.679 RESID 3 (L): CA 54.284 54.284 54.324 -0.040 RESID 3 (L): CB 43.330 43.330 43.753 -0.423 RESID 3 (L): H 8.711 8.711 8.539 0.172 RESID 4 (Y): N 120.906 120.906 124.631 -3.725 RESID 4 (Y): HA 5.024 5.024 4.991 0.033 RESID 4 (Y): C 175.953 175.953 174.637 1.316 RESID 4 (Y): CA 56.377 56.377 56.778 -0.401 RESID 4 (Y): CB 41.655 41.655 41.599 0.056 RESID 4 (Y): H 9.142 9.142 9.384 -0.242 RESID 5 (N): N 120.496 120.496 120.094 0.402 RESID 5 (N): HA 5.116 5.116 4.950 0.166 RESID 5 (N): C 174.953 174.953 173.742 1.211 RESID 5 (N): CA 52.947 52.947 52.347 0.600 RESID 5 (N): CB 38.891 38.891 40.411 -1.520 RESID 5 (N): H 8.787 8.787 9.057 -0.270 RESID 6 (V): N 127.428 127.428 125.465 1.963 RESID 6 (V): HA 4.362 4.362 4.395 -0.033 RESID 6 (V): C 174.955 174.955 174.754 0.201 RESID 6 (V): CA 61.433 61.433 60.893 0.540 RESID 6 (V): CB 33.331 33.331 32.788 0.543 RESID 6 (V): H 8.806 8.806 8.033 0.773 RESID 7 (E): N 124.355 124.355 126.939 -2.584 RESID 7 (E): HA 4.982 4.982 4.932 0.050 RESID 7 (E): C 174.551 174.551 174.973 -0.422 RESID 7 (E): CA 53.789 53.789 54.787 -0.998 RESID 7 (E): CB 34.567 34.567 33.129 1.438 RESID 7 (E): H 8.800 8.800 8.945 -0.145 RESID 8 (N): N 116.231 116.231 120.974 -4.743 RESID 8 (N): HA 6.041 6.041 5.878 0.163 RESID 8 (N): C 172.709 172.709 173.748 -1.039 RESID 8 (N): CA 51.617 51.617 52.635 -1.018 RESID 8 (N): CB 45.585 45.585 43.503 2.082 RESID 8 (N): H 9.320 9.320 9.338 -0.018 RESID 9 (Q): N 120.762 120.762 121.929 -1.167 RESID 9 (Q): HA 4.174 4.174 4.558 -0.384 RESID 9 (Q): C 173.454 173.454 174.362 -0.908 RESID 9 (Q): CA 53.960 53.960 54.296 -0.336 RESID 9 (Q): CB 30.691 30.691 30.364 0.327 RESID 9 (Q): H 6.887 6.887 8.704 -1.817 RESID 10 (W): N 127.775 127.775 124.536 3.239 RESID 10 (W): HA 4.988 4.988 5.078 -0.090 RESID 10 (W): C 175.281 175.281 175.537 -0.256 RESID 10 (W): CA 56.293 56.293 56.408 -0.115 RESID 10 (W): CB 29.742 29.742 30.454 -0.712 RESID 10 (W): H 8.518 8.518 8.136 0.382 RESID 11 (G): N 107.838 107.838 109.081 -1.243 RESID 11 (G): C 174.733 174.733 174.244 0.489 RESID 11 (G): CA 44.836 44.836 44.633 0.203 RESID 11 (G): H 8.461 8.461 8.048 0.413 RESID 12 (G): N 109.696 109.696 108.513 1.183 RESID 12 (G): C 174.133 174.133 173.692 0.441 RESID 12 (G): CA 43.789 43.789 44.841 -1.052 RESID 12 (G): H 8.138 8.138 7.522 0.616 RESID 13 (S): N 111.308 111.308 115.016 -3.708 RESID 13 (S): HA 4.092 4.092 4.459 -0.367 RESID 13 (S): C 175.622 175.622 175.350 0.272 RESID 13 (S): CA 60.494 60.494 59.434 1.060 RESID 13 (S): CB 63.028 63.028 63.610 -0.582 RESID 13 (S): H 8.215 8.215 8.530 -0.315 RESID 14 (S): N 115.290 115.290 116.662 -1.372 RESID 14 (S): HA 4.566 4.566 4.432 0.134 RESID 14 (S): C 173.532 173.532 174.238 -0.706 RESID 14 (S): CA 57.317 57.317 57.635 -0.318 RESID 14 (S): CB 63.230 63.230 63.782 -0.552 RESID 14 (S): H 8.213 8.213 7.895 0.318 RESID 15 (A): N 126.470 126.470 126.755 -0.285 RESID 15 (A): HA 4.403 4.403 4.196 0.207 RESID 15 (A): CA 50.464 50.464 50.994 -0.530 RESID 15 (A): CB 18.229 18.229 18.150 0.079 RESID 15 (A): H 7.308 7.308 7.582 -0.274 RESID 16 (P): HA 4.409 4.409 4.227 0.182 RESID 16 (P): C 175.627 175.627 175.195 0.432 RESID 16 (P): CA 62.392 62.392 62.212 0.180 RESID 16 (P): CB 32.137 32.137 32.632 -0.495 RESID 17 (W): N 120.228 120.228 119.825 0.403 RESID 17 (W): HA 4.318 4.318 4.620 -0.302 RESID 17 (W): C 175.951 175.951 176.097 -0.146 RESID 17 (W): CA 56.915 56.915 56.942 -0.027 RESID 17 (W): CB 29.409 29.409 30.559 -1.150 RESID 17 (W): H 8.380 8.380 8.176 0.204 RESID 18 (N): N 120.663 120.663 123.254 -2.591 RESID 18 (N): HA 5.086 5.086 5.151 -0.065 RESID 18 (N): C 174.793 174.793 174.454 0.339 RESID 18 (N): CA 51.601 51.601 52.642 -1.041 RESID 18 (N): CB 42.648 42.648 41.675 0.973 RESID 18 (N): H 9.094 9.094 8.836 0.258 RESID 19 (E): N 122.202 122.202 123.718 -1.516 RESID 19 (E): HA 4.139 4.139 5.019 -0.880 RESID 19 (E): C 176.869 176.869 176.662 0.207 RESID 19 (E): CA 58.600 58.600 56.303 2.297 RESID 19 (E): CB 29.382 29.382 29.922 -0.540 RESID 19 (E): H 9.013 9.013 8.947 0.066 RESID 20 (G): N 112.893 112.893 112.087 0.806 RESID 20 (G): C 174.878 174.878 173.136 1.742 RESID 20 (G): CA 44.995 44.995 44.797 0.198 RESID 20 (G): H 8.926 8.926 8.387 0.539 RESID 21 (G): N 110.354 110.354 107.341 3.013 RESID 21 (G): C 171.623 171.623 171.816 -0.193 RESID 21 (G): CA 44.398 44.398 45.373 -0.975 RESID 21 (G): H 8.258 8.258 7.593 0.665 RESID 22 (Q): N 117.541 117.541 117.707 -0.166 RESID 22 (Q): HA 5.677 5.677 4.911 0.766 RESID 22 (Q): C 175.957 175.957 174.357 1.600 RESID 22 (Q): CA 54.944 54.944 54.747 0.197 RESID 22 (Q): CB 31.085 31.085 32.069 -0.984 RESID 22 (Q): H 8.564 8.564 8.588 -0.024 RESID 23 (W): N 127.208 127.208 122.787 4.421 RESID 23 (W): HA 5.199 5.199 5.050 0.149 RESID 23 (W): CA 54.531 54.531 54.623 -0.092 RESID 23 (W): CB 31.683 31.683 32.440 -0.756 RESID 23 (W): H 9.347 9.347 9.040 0.307 RESID 24 (E): N 123.504 123.504 120.691 2.813 RESID 24 (E): HA 5.508 5.508 5.183 0.325 RESID 24 (E): C 174.222 174.222 175.088 -0.866 RESID 24 (E): CA 55.591 55.591 55.514 0.077 RESID 24 (E): CB 30.615 30.615 32.694 -2.079 RESID 24 (E): H 9.296 9.296 8.652 0.644 RESID 25 (I): N 123.447 123.447 126.081 -2.634 RESID 25 (I): HA 3.436 3.436 3.513 -0.077 RESID 25 (I): C 175.790 175.790 174.515 1.275 RESID 25 (I): CA 59.627 59.627 60.223 -0.596 RESID 25 (I): CB 40.952 40.952 40.326 0.626 RESID 25 (I): H 8.635 8.635 8.509 0.126 RESID 26 (G): N 111.544 111.544 114.099 -2.555 RESID 26 (G): C 172.122 172.122 174.906 -2.784 RESID 26 (G): CA 44.078 44.078 44.848 -0.770 RESID 26 (G): H 3.381 3.381 6.738 -3.357 RESID 27 (S): N 112.279 112.279 115.723 -3.444 RESID 27 (S): HA 4.876 4.876 4.216 0.660 RESID 27 (S): C 174.113 174.113 175.254 -1.141 RESID 27 (S): CA 56.954 56.954 60.542 -3.588 RESID 27 (S): CB 64.554 64.554 63.945 0.609 RESID 27 (S): H 8.212 8.212 8.540 -0.328 RESID 28 (R): N 120.872 120.872 120.935 -0.063 RESID 28 (R): HA 4.763 4.763 4.511 0.252 RESID 28 (R): C 176.119 176.119 176.644 -0.525 RESID 28 (R): CA 55.117 55.117 55.725 -0.608 RESID 28 (R): CB 31.830 31.830 31.252 0.578 RESID 28 (R): H 7.849 7.849 8.319 -0.470 RESID 29 (S): N 118.985 118.985 118.822 0.163 RESID 29 (S): HA 4.192 4.192 4.421 -0.229 RESID 29 (S): C 174.622 174.622 174.707 -0.085 RESID 29 (S): CA 60.072 60.072 59.207 0.865 RESID 29 (S): CB 62.876 62.876 63.327 -0.451 RESID 29 (S): H 8.892 8.892 8.942 -0.050 RESID 30 (D): N 117.632 117.632 120.670 -3.038 RESID 30 (D): HA 4.618 4.618 4.495 0.123 RESID 30 (D): C 175.101 175.101 176.314 -1.213 RESID 30 (D): CA 53.052 53.052 55.954 -2.902 RESID 30 (D): CB 40.523 40.523 40.881 -0.358 RESID 30 (D): H 8.441 8.441 8.099 0.342 RESID 31 (Q): N 118.273 118.273 117.984 0.289 RESID 31 (Q): HA 4.485 4.485 4.426 0.059 RESID 31 (Q): C 173.453 173.453 174.245 -0.792 RESID 31 (Q): CA 54.868 54.868 54.949 -0.081 RESID 31 (Q): CB 33.249 33.249 30.847 2.402 RESID 31 (Q): H 7.029 7.029 7.566 -0.537 RESID 32 (N): N 120.865 120.865 120.974 -0.109 RESID 32 (N): HA 5.120 5.120 4.962 0.158 RESID 32 (N): C 175.198 175.198 174.631 0.567 RESID 32 (N): CA 51.869 51.869 52.410 -0.541 RESID 32 (N): CB 39.630 39.630 40.291 -0.661 RESID 32 (N): H 8.713 8.713 8.635 0.078 RESID 33 (V): N 122.111 122.111 117.441 4.670 RESID 33 (V): HA 3.705 3.705 4.709 -1.004 RESID 33 (V): C 174.950 174.950 175.920 -0.970 RESID 33 (V): CA 63.847 63.847 60.635 3.212 RESID 33 (V): CB 32.350 32.350 32.381 -0.031 RESID 33 (V): H 8.542 8.542 8.730 -0.188 RESID 34 (V): N 113.282 113.282 118.402 -5.120 RESID 34 (V): HA 4.645 4.645 4.990 -0.345 RESID 34 (V): C 175.574 175.574 174.842 0.732 RESID 34 (V): CA 59.974 59.974 60.974 -1.000 RESID 34 (V): CB 33.029 33.029 33.704 -0.675 RESID 34 (V): H 8.744 8.744 8.913 -0.169 RESID 35 (A): N 122.102 122.102 121.037 1.065 RESID 35 (A): HA 4.803 4.803 5.307 -0.504 RESID 35 (A): C 175.947 175.947 175.097 0.850 RESID 35 (A): CA 53.250 53.250 50.864 2.386 RESID 35 (A): CB 21.628 21.628 22.336 -0.708 RESID 35 (A): H 7.677 7.677 7.814 -0.137 RESID 36 (I): N 118.005 118.005 121.400 -3.395 RESID 36 (I): HA 4.028 4.028 4.506 -0.478 RESID 36 (I): C 173.116 173.116 173.857 -0.741 RESID 36 (I): CA 62.182 62.182 61.218 0.964 RESID 36 (I): CB 42.485 42.485 42.157 0.328 RESID 36 (I): H 8.126 8.126 8.685 -0.559 RESID 37 (N): N 125.632 125.632 125.978 -0.346 RESID 37 (N): HA 5.681 5.681 6.099 -0.418 RESID 37 (N): C 174.854 174.854 173.425 1.429 RESID 37 (N): CA 52.530 52.530 52.310 0.220 RESID 37 (N): CB 38.853 38.853 41.991 -3.138 RESID 37 (N): H 8.577 8.577 9.120 -0.543 RESID 38 (V): N 114.223 114.223 119.596 -5.373 RESID 38 (V): HA 5.203 5.203 4.892 0.311 RESID 38 (V): C 174.854 174.854 173.126 1.728 RESID 38 (V): CA 57.980 57.980 60.223 -2.243 RESID 38 (V): CB 36.044 36.044 35.699 0.345 RESID 38 (V): H 8.874 8.874 8.816 0.058 RESID 39 (E): N 118.277 118.277 120.816 -2.539 RESID 39 (E): HA 5.082 5.082 5.190 -0.108 RESID 39 (E): C 174.548 174.548 175.277 -0.729 RESID 39 (E): CA 54.993 54.993 53.902 1.091 RESID 39 (E): CB 33.578 33.578 34.136 -0.558 RESID 39 (E): H 8.761 8.761 9.079 -0.318 RESID 40 (S): N 114.960 114.960 119.412 -4.452 RESID 40 (S): HA 5.265 5.265 5.133 0.132 RESID 40 (S): C 175.783 175.783 174.746 1.037 RESID 40 (S): CA 55.880 55.880 56.999 -1.119 RESID 40 (S): CB 65.911 65.911 64.176 1.735 RESID 40 (S): H 8.500 8.500 8.458 0.042 RESID 41 (G): N 117.567 117.567 108.258 9.309 RESID 41 (G): C 174.119 174.119 173.524 0.595 RESID 41 (G): CA 44.688 44.688 45.238 -0.550 RESID 41 (G): H 9.533 9.533 8.473 1.060 RESID 42 (D): N 122.141 122.141 121.045 1.096 RESID 42 (D): HA 4.800 4.800 4.861 -0.061 RESID 42 (D): C 176.121 176.121 175.484 0.637 RESID 42 (D): CA 52.146 52.146 53.145 -0.999 RESID 42 (D): CB 39.354 39.354 41.740 -2.386 RESID 42 (D): H 8.644 8.644 7.883 0.761 RESID 43 (D): N 116.025 116.025 124.714 -8.689 RESID 43 (D): HA 4.229 4.229 4.342 -0.113 RESID 43 (D): C 176.018 176.018 176.065 -0.047 RESID 43 (D): CA 55.249 55.249 55.355 -0.106 RESID 43 (D): CB 38.559 38.559 40.000 -1.441 RESID 43 (D): H 9.111 9.111 9.055 0.056 RESID 44 (G): N 104.263 104.263 102.529 1.734 RESID 44 (G): C 173.922 173.922 175.306 -1.384 RESID 44 (G): CA 45.301 45.301 45.437 -0.136 RESID 44 (G): H 9.063 9.063 8.484 0.579 RESID 45 (Q): N 121.691 121.691 118.702 2.989 RESID 45 (Q): HA 4.086 4.086 4.239 -0.153 RESID 45 (Q): C 176.284 176.284 175.853 0.431 RESID 45 (Q): CA 58.118 58.118 58.190 -0.072 RESID 45 (Q): CB 27.674 27.674 29.498 -1.824 RESID 45 (Q): H 7.356 7.356 8.093 -0.737 RESID 46 (T): N 111.843 111.843 113.548 -1.705 RESID 46 (T): HA 5.355 5.355 5.166 0.189 RESID 46 (T): C 174.451 174.451 172.480 1.971 RESID 46 (T): CA 59.644 59.644 60.453 -0.809 RESID 46 (T): CB 72.714 72.714 70.169 2.545 RESID 46 (T): H 10.123 10.123 7.398 2.725 RESID 47 (L): N 119.302 119.302 127.947 -8.645 RESID 47 (L): HA 4.807 4.807 4.702 0.105 RESID 47 (L): C 175.487 175.487 174.432 1.055 RESID 47 (L): CA 53.070 53.070 53.280 -0.210 RESID 47 (L): CB 48.003 48.003 44.655 3.348 RESID 47 (L): H 8.364 8.364 8.833 -0.469 RESID 48 (N): N 116.844 116.844 118.193 -1.349 RESID 48 (N): HA 5.729 5.729 5.718 0.011 RESID 48 (N): C 174.460 174.460 174.582 -0.122 RESID 48 (N): CA 52.739 52.739 51.213 1.526 RESID 48 (N): CB 43.413 43.413 42.153 1.260 RESID 48 (N): H 8.748 8.748 8.661 0.087 RESID 49 (G): N 109.417 109.417 106.778 2.639 RESID 49 (G): C 172.126 172.126 172.245 -0.119 RESID 49 (G): CA 46.491 46.491 46.265 0.226 RESID 49 (G): H 8.744 8.744 8.696 0.048 RESID 50 (T): N 119.162 119.162 113.388 5.774 RESID 50 (T): HA 5.556 5.556 5.589 -0.033 RESID 50 (T): C 171.790 171.790 173.279 -1.489 RESID 50 (T): CA 59.371 59.371 60.054 -0.683 RESID 50 (T): CB 72.799 72.799 72.524 0.275 RESID 50 (T): H 8.799 8.799 9.112 -0.313 RESID 51 (M): N 115.232 115.232 121.385 -6.153 RESID 51 (M): HA 4.886 4.886 5.034 -0.148 RESID 51 (M): C 172.708 172.708 174.704 -1.996 RESID 51 (M): CA 54.722 54.722 54.824 -0.102 RESID 51 (M): CB 34.557 34.557 37.823 -3.266 RESID 51 (M): H 9.062 9.062 9.076 -0.014 RESID 52 (T): N 113.697 113.697 117.810 -4.113 RESID 52 (T): HA 4.682 4.682 4.743 -0.061 RESID 52 (T): C 173.952 173.952 173.536 0.416 RESID 52 (T): CA 61.395 61.395 61.279 0.116 RESID 52 (T): CB 71.734 71.734 70.836 0.898 RESID 52 (T): H 8.685 8.685 8.802 -0.117 RESID 53 (Y): N 129.086 129.086 125.831 3.255 RESID 53 (Y): HA 4.800 4.800 4.831 -0.031 RESID 53 (Y): C 175.214 175.214 176.654 -1.440 RESID 53 (Y): CA 58.881 58.881 57.997 0.884 RESID 53 (Y): CB 40.512 40.512 39.554 0.958 RESID 53 (Y): H 10.112 10.112 8.742 1.370 RESID 54 (A): N 119.947 119.947 123.757 -3.810 RESID 54 (A): HA 4.002 4.002 4.262 -0.260 RESID 54 (A): C 178.285 178.285 177.641 0.644 RESID 54 (A): CA 53.971 53.971 53.133 0.838 RESID 54 (A): CB 18.717 18.717 17.608 1.109 RESID 54 (A): H 8.704 8.704 8.360 0.344 RESID 55 (G): N 110.940 110.940 112.237 -1.297 RESID 55 (G): C 173.903 173.903 174.452 -0.549 RESID 55 (G): CA 45.016 45.016 45.105 -0.089 RESID 55 (G): H 8.745 8.745 8.291 0.454 RESID 56 (E): N 120.073 120.073 120.820 -0.747 RESID 56 (E): HA 4.709 4.709 4.740 -0.031 RESID 56 (E): C 175.906 175.906 176.478 -0.572 RESID 56 (E): CA 54.423 54.423 55.158 -0.735 RESID 56 (E): CB 32.824 32.824 31.846 0.978 RESID 56 (E): H 8.039 8.039 7.725 0.314 RESID 57 (G): N 105.298 105.298 108.153 -2.855 RESID 57 (G): CA 43.802 43.802 43.572 0.230 RESID 57 (G): H 7.937 7.937 8.256 -0.319 RESID 58 (P): HA 4.934 4.934 4.784 0.150 RESID 58 (P): C 177.785 177.785 176.478 1.307 RESID 58 (P): CA 63.132 63.132 63.110 0.022 RESID 58 (P): CB 31.840 31.840 32.341 -0.501 RESID 59 (I): N 117.386 117.386 117.678 -0.292 RESID 59 (I): HA 4.988 4.988 4.663 0.325 RESID 59 (I): C 175.688 175.688 174.949 0.739 RESID 59 (I): CA 59.543 59.543 59.110 0.433 RESID 59 (I): CB 42.288 42.288 41.604 0.684 RESID 59 (I): H 9.600 9.600 8.928 0.672 RESID 60 (G): N 107.164 107.164 107.441 -0.277 RESID 60 (G): C 173.787 173.787 172.651 1.136 RESID 60 (G): CA 46.235 46.235 44.212 2.023 RESID 60 (G): H 8.957 8.957 8.759 0.198 RESID 61 (F): N 124.597 124.597 124.821 -0.224 RESID 61 (F): HA 5.223 5.223 5.495 -0.272 RESID 61 (F): C 173.126 173.126 173.023 0.103 RESID 61 (F): CA 56.861 56.861 55.373 1.488 RESID 61 (F): CB 43.217 43.217 43.214 0.003 RESID 61 (F): H 8.788 8.788 9.198 -0.410 RESID 62 (R): N 129.706 129.706 127.194 2.512 RESID 62 (R): HA 5.132 5.132 5.166 -0.034 RESID 62 (R): C 172.456 172.456 173.232 -0.776 RESID 62 (R): CA 54.954 54.954 53.874 1.079 RESID 62 (R): CB 32.870 32.870 34.371 -1.501 RESID 62 (R): H 8.405 8.405 9.201 -0.796 RESID 63 (A): N 122.744 122.744 128.544 -5.800 RESID 63 (A): HA 5.345 5.345 5.601 -0.256 RESID 63 (A): C 176.120 176.120 175.545 0.575 RESID 63 (A): CA 49.919 49.919 50.111 -0.192 RESID 63 (A): CB 24.773 24.773 23.023 1.750 RESID 63 (A): H 8.628 8.628 8.698 -0.070 RESID 64 (T): N 116.855 116.855 117.588 -0.733 RESID 64 (T): HA 4.848 4.848 5.276 -0.428 RESID 64 (T): C 172.957 172.957 173.557 -0.600 RESID 64 (T): CA 61.211 61.211 61.089 0.122 RESID 64 (T): CB 71.064 71.064 71.797 -0.733 RESID 64 (T): H 8.315 8.315 8.518 -0.203 RESID 65 (L): N 129.360 129.360 129.776 -0.416 RESID 65 (L): HA 3.362 3.362 4.184 -0.822 RESID 65 (L): C 176.459 176.459 176.038 0.421 RESID 65 (L): CA 55.687 55.687 54.884 0.803 RESID 65 (L): CB 41.711 41.711 42.209 -0.498 RESID 65 (L): H 8.877 8.877 8.979 -0.102 RESID 66 (L): N 128.683 128.683 127.509 1.174 RESID 66 (L): HA 4.376 4.376 4.541 -0.165 RESID 66 (L): C 177.621 177.621 176.871 0.750 RESID 66 (L): CA 54.700 54.700 55.096 -0.396 RESID 66 (L): CB 42.302 42.302 42.564 -0.262 RESID 66 (L): H 9.320 9.320 8.817 0.503 RESID 67 (G): N 105.361 105.361 104.872 0.489 RESID 67 (G): C 173.618 173.618 173.197 0.421 RESID 67 (G): CA 43.367 43.367 44.197 -0.830 RESID 67 (G): H 6.639 6.639 7.403 -0.764 RESID 68 (N): N 121.848 121.848 117.552 4.296 RESID 68 (N): HA 4.331 4.331 4.246 0.085 RESID 68 (N): C 174.316 174.316 175.406 -1.090 RESID 68 (N): CA 54.552 54.552 54.348 0.204 RESID 68 (N): CB 37.165 37.165 37.175 -0.010 RESID 68 (N): H 9.236 9.236 8.742 0.494 RESID 69 (N): N 109.509 109.509 108.971 0.538 RESID 69 (N): HA 4.080 4.080 4.090 -0.010 RESID 69 (N): C 171.456 171.456 173.968 -2.512 RESID 69 (N): CA 55.750 55.750 54.490 1.260 RESID 69 (N): CB 37.306 37.306 38.096 -0.790 RESID 69 (N): H 8.651 8.651 8.680 -0.029 RESID 70 (S): N 113.479 113.479 114.658 -1.179 RESID 70 (S): HA 5.437 5.437 5.273 0.164 RESID 70 (S): C 173.750 173.750 173.447 0.303 RESID 70 (S): CA 57.139 57.139 58.203 -1.064 RESID 70 (S): CB 63.818 63.818 64.163 -0.345 RESID 70 (S): H 7.693 7.693 7.364 0.329 RESID 71 (Y): N 123.132 123.132 124.294 -1.162 RESID 71 (Y): HA 5.143 5.143 5.048 0.095 RESID 71 (Y): CA 56.648 56.648 56.609 0.039 RESID 71 (Y): CB 42.445 42.445 41.766 0.679 RESID 71 (Y): H 9.326 9.326 9.536 -0.210 RESID 72 (E): N 122.396 122.396 122.886 -0.490 RESID 72 (E): HA 4.806 4.806 4.765 0.041 RESID 72 (E): C 175.698 175.698 175.489 0.209 RESID 72 (E): CA 55.167 55.167 55.675 -0.508 RESID 72 (E): CB 30.184 30.184 31.510 -1.326 RESID 72 (E): H 8.624 8.624 9.188 -0.564 RESID 73 (V): N 128.513 128.513 128.352 0.161 RESID 73 (V): HA 4.199 4.199 4.717 -0.518 RESID 73 (V): C 175.369 175.369 174.904 0.465 RESID 73 (V): CA 61.480 61.480 61.697 -0.217 RESID 73 (V): CB 33.333 33.333 33.241 0.092 RESID 73 (V): H 8.564 8.564 9.295 -0.731 RESID 74 (E): N 124.842 124.842 127.477 -2.635 RESID 74 (E): HA 5.087 5.087 5.178 -0.091 RESID 74 (E): C 174.415 174.415 175.019 -0.604 RESID 74 (E): CA 54.337 54.337 54.984 -0.647 RESID 74 (E): CB 35.157 35.157 33.386 1.771 RESID 74 (E): H 9.011 9.011 9.417 -0.406 RESID 75 (N): N 116.136 116.136 122.399 -6.263 RESID 75 (N): HA 6.139 6.139 5.568 0.571 RESID 75 (N): C 172.703 172.703 173.844 -1.141 RESID 75 (N): CA 51.825 51.825 51.921 -0.096 RESID 75 (N): CB 45.896 45.896 42.044 3.852 RESID 75 (N): H 9.424 9.424 9.227 0.197 RESID 76 (Q): N 120.762 120.762 122.709 -1.947 RESID 76 (Q): HA 4.040 4.040 4.367 -0.327 RESID 76 (Q): C 173.113 173.113 173.974 -0.861 RESID 76 (Q): CA 54.223 54.223 54.258 -0.035 RESID 76 (Q): CB 30.348 30.348 30.814 -0.467 RESID 76 (Q): H 7.106 7.106 8.956 -1.850 RESID 77 (W): N 125.598 125.598 124.378 1.220 RESID 77 (W): HA 5.152 5.152 5.066 0.086 RESID 77 (W): C 175.502 175.502 175.845 -0.343 RESID 77 (W): CA 55.764 55.764 56.785 -1.021 RESID 77 (W): CB 29.999 29.999 30.947 -0.948 RESID 77 (W): H 8.181 8.181 8.022 0.159 RESID 78 (G): N 107.901 107.901 108.079 -0.178 RESID 78 (G): C 174.611 174.611 174.121 0.490 RESID 78 (G): CA 44.902 44.902 45.136 -0.234 RESID 78 (G): H 8.778 8.778 8.861 -0.083 RESID 79 (G): N 109.844 109.844 107.212 2.632 RESID 79 (G): C 173.782 173.782 172.243 1.539 RESID 79 (G): CA 43.793 43.793 44.228 -0.435 RESID 79 (G): H 8.198 8.198 7.739 0.459 RESID 80 (D): N 115.837 115.837 118.994 -3.157 RESID 80 (D): HA 4.241 4.241 4.366 -0.125 RESID 80 (D): C 177.285 177.285 176.883 0.402 RESID 80 (D): CA 56.183 56.183 54.444 1.739 RESID 80 (D): CB 40.523 40.523 41.633 -1.111 RESID 80 (D): H 8.132 8.132 8.211 -0.079 RESID 81 (S): N 112.690 112.690 116.561 -3.871 RESID 81 (S): HA 4.513 4.513 3.859 0.654 RESID 81 (S): C 173.684 173.684 173.579 0.105 RESID 81 (S): CA 57.232 57.232 59.853 -2.621 RESID 81 (S): CB 63.170 63.170 62.836 0.334 RESID 81 (S): H 8.179 8.179 8.573 -0.394 RESID 82 (A): N 126.310 126.310 124.887 1.423 RESID 82 (A): HA 4.403 4.403 3.993 0.410 RESID 82 (A): CA 50.466 50.466 52.156 -1.690 RESID 82 (A): CB 18.198 18.198 17.912 0.286 RESID 82 (A): H 7.274 7.274 7.803 -0.529 RESID 83 (P): HA 4.373 4.373 4.374 -0.001 RESID 83 (P): C 175.378 175.378 175.660 -0.282 RESID 83 (P): CA 62.327 62.327 62.657 -0.330 RESID 83 (P): CB 32.164 32.164 32.130 0.034 RESID 84 (W): N 120.106 120.106 121.051 -0.945 RESID 84 (W): HA 4.271 4.271 4.501 -0.230 RESID 84 (W): C 176.358 176.358 175.671 0.687 RESID 84 (W): CA 56.946 56.946 56.747 0.199 RESID 84 (W): CB 29.716 29.716 30.489 -0.773 RESID 84 (W): H 8.329 8.329 8.108 0.221 RESID 85 (H): N 118.543 118.543 121.237 -2.694 RESID 85 (H): HA 4.918 4.918 4.911 0.007 RESID 85 (H): C 174.950 174.950 174.799 0.151 RESID 85 (H): CA 53.469 53.469 55.252 -1.784 RESID 85 (H): CB 31.673 31.673 32.848 -1.175 RESID 85 (H): H 9.204 9.204 8.914 0.290 RESID 86 (S): N 117.803 117.803 118.561 -0.758 RESID 86 (S): HA 4.412 4.412 4.225 0.187 RESID 86 (S): C 175.691 175.691 174.449 1.242 RESID 86 (S): CA 60.257 60.257 59.727 0.530 RESID 86 (S): CB 63.015 63.015 63.730 -0.715 RESID 86 (S): H 9.168 9.168 8.941 0.227 RESID 87 (G): N 115.773 115.773 112.241 3.532 RESID 87 (G): C 174.288 174.288 173.587 0.701 RESID 87 (G): CA 44.701 44.701 44.810 -0.109 RESID 87 (G): H 9.284 9.284 9.116 0.168 RESID 88 (G): N 109.162 109.162 108.368 0.794 RESID 88 (G): C 171.120 171.120 171.908 -0.788 RESID 88 (G): CA 44.594 44.594 45.046 -0.452 RESID 88 (G): H 8.054 8.054 8.080 -0.026 RESID 89 (N): N 117.048 117.048 120.411 -3.363 RESID 89 (N): HA 6.038 6.038 5.899 0.139 RESID 89 (N): C 175.287 175.287 174.427 0.860 RESID 89 (N): CA 51.865 51.865 53.279 -1.414 RESID 89 (N): CB 39.605 39.605 41.672 -2.067 RESID 89 (N): H 8.516 8.516 8.173 0.343 RESID 90 (W): N 125.844 125.844 122.299 3.545 RESID 90 (W): HA 5.253 5.253 5.163 0.090 RESID 90 (W): C 175.278 175.278 175.109 0.169 RESID 90 (W): CA 54.268 54.268 54.372 -0.104 RESID 90 (W): CB 31.958 31.958 32.184 -0.225 RESID 90 (W): H 9.282 9.282 9.275 0.007 RESID 91 (I): N 123.134 123.134 120.869 2.265 RESID 91 (I): HA 5.446 5.446 5.059 0.387 RESID 91 (I): C 175.489 175.489 175.381 0.108 RESID 91 (I): CA 60.826 60.826 60.711 0.115 RESID 91 (I): CB 39.676 39.676 39.424 0.252 RESID 91 (I): H 9.318 9.318 8.843 0.475 RESID 92 (L): N 123.452 123.452 128.730 -5.278 RESID 92 (L): HA 3.942 3.942 3.589 0.353 RESID 92 (L): C 173.620 173.620 174.212 -0.592 RESID 92 (L): CA 52.256 52.256 53.696 -1.440 RESID 92 (L): CB 43.508 43.508 42.442 1.066 RESID 92 (L): H 8.463 8.463 9.147 -0.684 RESID 93 (G): N 103.987 103.987 108.157 -4.170 RESID 93 (G): C 172.284 172.284 174.153 -1.869 RESID 93 (G): CA 43.500 43.500 45.621 -2.121 RESID 93 (G): H 2.937 2.937 6.800 -3.863 RESID 94 (S): N 110.274 110.274 117.788 -7.514 RESID 94 (S): HA 4.711 4.711 4.985 -0.274 RESID 94 (S): C 174.784 174.784 175.564 -0.780 RESID 94 (S): CA 56.555 56.555 59.129 -2.574 RESID 94 (S): CB 65.051 65.051 64.615 0.437 RESID 94 (S): H 7.919 7.919 9.771 -1.852 RESID 95 (R): N 123.020 123.020 121.175 1.845 RESID 95 (R): HA 4.672 4.672 4.328 0.344 RESID 95 (R): C 176.120 176.120 176.173 -0.053 RESID 95 (R): CA 55.374 55.374 56.062 -0.688 RESID 95 (R): CB 31.848 31.848 30.131 1.717 RESID 95 (R): H 9.148 9.148 7.773 1.375 RESID 96 (E): N 120.357 120.357 118.687 1.670 RESID 96 (E): HA 4.282 4.282 4.115 0.167 RESID 96 (E): C 176.278 176.278 176.610 -0.332 RESID 96 (E): CA 56.530 56.530 58.850 -2.320 RESID 96 (E): CB 30.153 30.153 27.936 2.217 RESID 96 (E): H 8.610 8.610 8.691 -0.081 RESID 97 (N): N 117.678 117.678 118.615 -0.937 RESID 97 (N): HA 4.612 4.612 4.791 -0.179 RESID 97 (N): C 173.949 173.949 174.894 -0.945 RESID 97 (N): CA 53.015 53.015 53.756 -0.741 RESID 97 (N): CB 38.166 38.166 38.489 -0.323 RESID 97 (N): H 8.533 8.533 8.198 0.335 RESID 98 (Q): N 118.592 118.592 118.581 0.011 RESID 98 (Q): HA 4.360 4.360 4.348 0.012 RESID 98 (Q): C 173.116 173.116 174.688 -1.572 RESID 98 (Q): CA 55.628 55.628 56.417 -0.789 RESID 98 (Q): CB 30.869 30.869 30.611 0.258 RESID 98 (Q): H 7.663 7.663 7.458 0.205 RESID 99 (N): N 122.855 122.855 115.599 7.256 RESID 99 (N): HA 5.135 5.135 4.492 0.643 RESID 99 (N): C 175.287 175.287 174.372 0.915 RESID 99 (N): CA 52.990 52.990 54.398 -1.408 RESID 99 (N): CB 40.491 40.491 38.181 2.311 RESID 99 (N): H 8.759 8.759 8.166 0.593 RESID 100 (V): N 121.385 121.385 120.598 0.787 RESID 100 (V): HA 3.748 3.748 3.737 0.011 RESID 100 (V): C 174.956 174.956 176.675 -1.719 RESID 100 (V): CA 63.843 63.843 64.085 -0.242 RESID 100 (V): CB 32.443 32.443 31.683 0.760 RESID 100 (V): H 8.717 8.717 8.040 0.677 RESID 101 (V): N 112.736 112.736 122.288 -9.552 RESID 101 (V): HA 4.645 4.645 4.393 0.252 RESID 101 (V): C 175.577 175.577 174.300 1.277 RESID 101 (V): CA 59.963 59.963 61.527 -1.564 RESID 101 (V): CB 33.041 33.041 33.592 -0.551 RESID 101 (V): H 8.802 8.802 8.954 -0.152 RESID 102 (A): N 122.104 122.104 120.267 1.837 RESID 102 (A): HA 4.807 4.807 4.987 -0.180 RESID 102 (A): C 176.046 176.046 174.994 1.052 RESID 102 (A): CA 53.254 53.254 50.882 2.373 RESID 102 (A): CB 21.625 21.625 22.413 -0.788 RESID 102 (A): H 7.677 7.677 7.761 -0.084 RESID 103 (I): N 118.218 118.218 120.768 -2.550 RESID 103 (I): HA 4.027 4.027 4.440 -0.413 RESID 103 (I): C 173.118 173.118 174.001 -0.883 RESID 103 (I): CA 62.227 62.227 59.480 2.747 RESID 103 (I): CB 42.471 42.471 41.405 1.066 RESID 103 (I): H 8.102 8.102 8.419 -0.317 RESID 104 (N): N 125.938 125.938 126.863 -0.925 RESID 104 (N): HA 5.686 5.686 5.240 0.446 RESID 104 (N): C 174.870 174.870 173.518 1.352 RESID 104 (N): CA 52.553 52.553 52.404 0.149 RESID 104 (N): CB 38.852 38.852 39.962 -1.110 RESID 104 (N): H 8.668 8.668 9.163 -0.495 RESID 105 (V): N 114.631 114.631 119.467 -4.836 RESID 105 (V): HA 5.205 5.205 4.977 0.228 RESID 105 (V): C 174.788 174.788 173.485 1.303 RESID 105 (V): CA 57.979 57.979 60.363 -2.384 RESID 105 (V): CB 36.040 36.040 36.018 0.022 RESID 105 (V): H 8.933 8.933 8.857 0.076 RESID 106 (E): N 118.347 118.347 126.866 -8.519 RESID 106 (E): HA 5.080 5.080 5.235 -0.155 RESID 106 (E): C 174.777 174.777 175.053 -0.276 RESID 106 (E): CA 54.967 54.967 55.544 -0.577 RESID 106 (E): CB 33.643 33.643 31.865 1.778 RESID 106 (E): H 8.814 8.814 8.585 0.229 RESID 107 (S): N 115.335 115.335 120.562 -5.227 RESID 107 (S): HA 5.266 5.266 4.851 0.415 RESID 107 (S): C 175.787 175.787 172.576 3.211 RESID 107 (S): CA 55.888 55.888 57.971 -2.083 RESID 107 (S): CB 65.921 65.921 67.105 -1.184 RESID 107 (S): H 8.576 8.576 9.417 -0.841 RESID 108 (G): N 117.567 117.567 108.924 8.643 RESID 108 (G): C 173.959 173.959 174.079 -0.120 RESID 108 (G): CA 44.677 44.677 44.900 -0.223 RESID 108 (G): H 9.532 9.532 8.450 1.082 RESID 109 (D): N 122.108 122.108 122.055 0.053 RESID 109 (D): HA 4.801 4.801 4.460 0.341 RESID 109 (D): C 176.203 176.203 176.646 -0.443 RESID 109 (D): CA 52.134 52.134 56.240 -4.106 RESID 109 (D): CB 39.342 39.342 41.229 -1.887 RESID 109 (D): H 8.605 8.605 8.628 -0.023 RESID 110 (D): N 116.197 116.197 117.422 -1.225 RESID 110 (D): HA 4.222 4.222 4.684 -0.462 RESID 110 (D): C 175.951 175.951 175.629 0.322 RESID 110 (D): CA 55.198 55.198 53.160 2.038 RESID 110 (D): CB 38.630 38.630 41.105 -2.475 RESID 110 (D): H 9.087 9.087 7.843 1.244 RESID 111 (G): N 103.841 103.841 108.166 -4.325 RESID 111 (G): C 173.924 173.924 175.367 -1.443 RESID 111 (G): CA 45.163 45.163 45.717 -0.554 RESID 111 (G): H 8.930 8.930 8.309 0.621 RESID 112 (Q): N 121.626 121.626 117.385 4.241 RESID 112 (Q): HA 4.070 4.070 4.037 0.033 RESID 112 (Q): C 176.431 176.431 175.533 0.898 RESID 112 (Q): CA 58.273 58.273 58.404 -0.131 RESID 112 (Q): CB 27.693 27.693 28.945 -1.252 RESID 112 (Q): H 7.351 7.351 8.575 -1.224 RESID 113 (T): N 112.322 112.322 106.799 5.523 RESID 113 (T): HA 5.331 5.331 5.341 -0.010 RESID 113 (T): C 174.452 174.452 173.381 1.071 RESID 113 (T): CA 59.739 59.739 59.208 0.531 RESID 113 (T): CB 71.773 71.773 71.672 0.101 RESID 113 (T): H 10.053 10.053 7.558 2.495 RESID 114 (L): N 122.083 122.083 123.607 -1.524 RESID 114 (L): HA 4.581 4.581 4.771 -0.190 RESID 114 (L): C 175.113 175.113 175.009 0.104 RESID 114 (L): CA 52.905 52.905 53.465 -0.561 RESID 114 (L): CB 47.033 47.033 44.529 2.504 RESID 114 (L): H 8.978 8.978 8.913 0.065 RESID 115 (N): N 118.846 118.846 121.445 -2.599 RESID 115 (N): HA 5.770 5.770 5.984 -0.214 RESID 115 (N): C 174.788 174.788 175.037 -0.249 RESID 115 (N): CA 52.342 52.342 51.825 0.517 RESID 115 (N): CB 43.414 43.414 43.139 0.275 RESID 115 (N): H 8.837 8.837 8.869 -0.032 RESID 116 (G): N 109.661 109.661 108.779 0.882 RESID 116 (G): C 172.452 172.452 172.541 -0.089 RESID 116 (G): CA 46.471 46.471 46.268 0.203 RESID 116 (G): H 8.625 8.625 8.944 -0.319 RESID 117 (T): N 120.009 120.009 114.801 5.208 RESID 117 (T): HA 5.556 5.556 5.776 -0.220 RESID 117 (T): C 171.619 171.619 173.492 -1.873 RESID 117 (T): CA 59.373 59.373 60.032 -0.659 RESID 117 (T): CB 72.777 72.777 72.724 0.053 RESID 117 (T): H 8.911 8.911 9.067 -0.156 RESID 118 (M): N 115.550 115.550 117.694 -2.144 RESID 118 (M): HA 4.889 4.889 5.263 -0.374 RESID 118 (M): C 172.707 172.707 174.145 -1.438 RESID 118 (M): CA 54.714 54.714 54.588 0.126 RESID 118 (M): CB 33.663 33.663 37.468 -3.805 RESID 118 (M): H 9.159 9.159 9.387 -0.228 RESID 119 (T): N 113.716 113.716 116.055 -2.339 RESID 119 (T): HA 4.682 4.682 4.909 -0.227 RESID 119 (T): C 173.952 173.952 173.360 0.592 RESID 119 (T): CA 61.395 61.395 61.469 -0.074 RESID 119 (T): CB 71.746 71.746 71.928 -0.182 RESID 119 (T): H 8.685 8.685 8.698 -0.013 RESID 120 (Y): N 129.153 129.153 125.406 3.747 RESID 120 (Y): HA 4.800 4.800 4.938 -0.138 RESID 120 (Y): C 175.214 175.214 175.973 -0.759 RESID 120 (Y): CA 58.877 58.877 57.704 1.173 RESID 120 (Y): CB 40.502 40.502 40.526 -0.025 RESID 120 (Y): H 10.107 10.107 8.885 1.222 RESID 121 (A): N 119.947 119.947 123.713 -3.766 RESID 121 (A): HA 4.004 4.004 4.313 -0.309 RESID 121 (A): C 178.456 178.456 177.771 0.685 RESID 121 (A): CA 53.956 53.956 53.733 0.223 RESID 121 (A): CB 18.710 18.710 18.927 -0.217 RESID 121 (A): H 8.704 8.704 8.290 0.414 RESID 122 (G): N 111.186 111.186 111.077 0.109 RESID 122 (G): C 173.949 173.949 174.349 -0.400 RESID 122 (G): CA 45.002 45.002 45.721 -0.719 RESID 122 (G): H 8.792 8.792 8.724 0.068 RESID 123 (E): N 120.099 120.099 119.434 0.665 RESID 123 (E): HA 4.705 4.705 4.707 -0.002 RESID 123 (E): C 175.912 175.912 175.867 0.045 RESID 123 (E): CA 54.414 54.414 55.092 -0.677 RESID 123 (E): CB 32.784 32.784 32.525 0.259 RESID 123 (E): H 8.072 8.072 7.871 0.201 RESID 124 (G): N 105.303 105.303 108.167 -2.864 RESID 124 (G): CA 43.802 43.802 43.425 0.377 RESID 124 (G): H 7.939 7.939 8.346 -0.407 RESID 125 (P): HA 4.935 4.935 4.856 0.079 RESID 125 (P): C 177.788 177.788 176.517 1.271 RESID 125 (P): CA 63.131 63.131 63.125 0.006 RESID 125 (P): CB 31.859 31.859 32.250 -0.391 RESID 126 (I): N 117.387 117.387 118.342 -0.955 RESID 126 (I): HA 4.899 4.899 4.705 0.194 RESID 126 (I): C 175.625 175.625 174.987 0.638 RESID 126 (I): CA 59.453 59.453 59.099 0.354 RESID 126 (I): CB 42.548 42.548 41.745 0.803 RESID 126 (I): H 9.599 9.599 8.944 0.655 RESID 127 (G): N 106.753 106.753 108.078 -1.325 RESID 127 (G): C 173.627 173.627 172.855 0.772 RESID 127 (G): CA 46.283 46.283 44.605 1.678 RESID 127 (G): H 8.840 8.840 8.814 0.026 RESID 128 (F): N 124.826 124.826 126.770 -1.944 RESID 128 (F): HA 4.944 4.944 4.829 0.115 RESID 128 (F): C 173.087 173.087 173.172 -0.085 RESID 128 (F): CA 57.009 57.009 57.243 -0.234 RESID 128 (F): CB 43.160 43.160 42.907 0.253 RESID 128 (F): H 8.924 8.924 9.246 -0.322 RESID 129 (K): N 131.518 131.518 128.637 2.881 RESID 129 (K): HA 4.883 4.883 4.723 0.160 RESID 129 (K): C 173.863 173.863 174.107 -0.244 RESID 129 (K): CA 55.735 55.735 54.542 1.193 RESID 129 (K): CB 34.721 34.721 34.883 -0.161 RESID 129 (K): H 8.201 8.201 8.438 -0.237 RESID 130 (G): N 114.030 114.030 113.631 0.399 RESID 130 (G): C 171.951 171.951 172.710 -0.759 RESID 130 (G): CA 43.787 43.787 43.693 0.094 RESID 130 (G): H 9.325 9.325 8.765 0.560 RESID 131 (T): N 120.583 120.583 121.955 -1.372 RESID 131 (T): HA 4.939 4.939 4.936 0.003 RESID 131 (T): C 173.118 173.118 174.133 -1.015 RESID 131 (T): CA 61.266 61.266 61.224 0.042 RESID 131 (T): CB 70.392 70.392 72.305 -1.913 RESID 131 (T): H 8.916 8.916 9.016 -0.100 RESID 132 (L): N 130.774 130.774 128.008 2.766 RESID 132 (L): HA 3.500 3.500 3.857 -0.357 RESID 132 (L): C 176.574 176.574 177.194 -0.620 RESID 132 (L): CA 56.187 56.187 55.981 0.206 RESID 132 (L): CB 42.447 42.447 41.771 0.676 RESID 132 (L): H 8.527 8.527 8.436 0.091 N HA C CA CB H RESID 4 (Y): -3.725 0.033 1.316 -0.401 0.056 -0.242 RESID 5 (N): 0.402 0.166 1.211 0.600 -1.520 -0.270 RESID 6 (V): 1.963 -0.033 0.201 0.540 0.543 0.773 RESID 7 (E): -2.584 0.050 -0.422 -0.998 1.438 -0.145 RESID 8 (N): -4.743 0.163 -1.039 -1.018 2.082 -0.018 RESID 9 (Q): -1.167 -0.384 -0.908 -0.336 0.327 -1.817 RESID 10 (W): 3.239 -0.090 -0.256 -0.115 -0.712 0.382 RESID 11 (G): -1.243 ----- 0.489 0.203 ----- 0.413 RESID 12 (G): 1.183 ----- 0.441 -1.052 ----- 0.616 RESID 13 (S): -3.708 -0.367 0.272 1.060 -0.582 -0.315 RESID 14 (S): -1.372 0.134 -0.706 -0.318 -0.552 0.318 RESID 15 (A): -0.285 0.207 ----- -0.530 0.079 -0.274 RESID 16 (P): ----- 0.182 0.432 0.180 -0.495 ----- RESID 17 (W): 0.403 -0.302 -0.146 -0.027 -1.150 0.204 RESID 18 (N): -2.591 -0.065 0.339 -1.041 0.973 0.258 RESID 19 (E): -1.516 -0.880 0.207 2.297 -0.540 0.066 RESID 20 (G): 0.806 ----- 1.742 0.198 ----- 0.539 RESID 21 (G): 3.013 ----- -0.193 -0.975 ----- 0.665 RESID 22 (Q): -0.166 0.766 1.600 0.197 -0.984 -0.024 RESID 23 (W): 4.421 0.149 ----- -0.092 -0.756 0.307 RESID 24 (E): 2.813 0.325 -0.866 0.077 -2.079 0.644 RESID 25 (I): -2.634 -0.077 1.275 -0.596 0.626 0.126 RESID 26 (G): -2.555 ----- -2.784 -0.770 ----- -3.357 RESID 27 (S): -3.444 0.660 -1.141 -3.588 0.609 -0.328 RESID 28 (R): -0.063 0.252 -0.525 -0.608 0.578 -0.470 RESID 29 (S): 0.163 -0.229 -0.085 0.865 -0.451 -0.050 RESID 30 (D): -3.038 0.123 -1.213 -2.902 -0.358 0.342 RESID 31 (Q): 0.289 0.059 -0.792 -0.081 2.402 -0.537 RESID 32 (N): -0.109 0.158 0.567 -0.541 -0.661 0.078 RESID 33 (V): 4.670 -1.004 -0.970 3.212 -0.031 -0.188 RESID 34 (V): -5.120 -0.345 0.732 -1.000 -0.675 -0.169 RESID 35 (A): 1.065 -0.504 0.850 2.386 -0.708 -0.137 RESID 36 (I): -3.395 -0.478 -0.741 0.964 0.328 -0.559 RESID 37 (N): -0.346 -0.418 1.429 0.220 -3.138 -0.543 RESID 38 (V): -5.373 0.311 1.728 -2.243 0.345 0.058 RESID 39 (E): -2.539 -0.108 -0.729 1.091 -0.558 -0.318 RESID 40 (S): -4.452 0.132 1.037 -1.119 1.735 0.042 RESID 41 (G): 9.309 ----- 0.595 -0.550 ----- 1.060 RESID 42 (D): 1.096 -0.061 0.637 -0.999 -2.386 0.761 RESID 43 (D): -8.689 -0.113 -0.047 -0.106 -1.441 0.056 RESID 44 (G): 1.734 ----- -1.384 -0.136 ----- 0.579 RESID 45 (Q): 2.989 -0.153 0.431 -0.072 -1.824 -0.737 RESID 46 (T): -1.705 0.189 1.971 -0.809 2.545 2.725 RESID 47 (L): -8.645 0.105 1.055 -0.210 3.348 -0.469 RESID 48 (N): -1.349 0.011 -0.122 1.526 1.260 0.087 RESID 49 (G): 2.639 ----- -0.119 0.226 ----- 0.048 RESID 50 (T): 5.774 -0.033 -1.489 -0.683 0.275 -0.313 RESID 51 (M): -6.153 -0.148 -1.996 -0.102 -3.266 -0.014 RESID 52 (T): -4.113 -0.061 0.416 0.116 0.898 -0.117 RESID 53 (Y): 3.255 -0.031 -1.440 0.884 0.958 1.370 RESID 54 (A): -3.810 -0.260 0.644 0.838 1.109 0.344 RESID 55 (G): -1.297 ----- -0.549 -0.089 ----- 0.454 RESID 56 (E): -0.747 -0.031 -0.572 -0.735 0.978 0.314 RESID 57 (G): -2.855 ----- ----- 0.230 ----- -0.319 RESID 58 (P): ----- 0.150 1.307 0.022 -0.501 ----- RESID 59 (I): -0.292 0.325 0.739 0.433 0.684 0.672 RESID 60 (G): -0.277 ----- 1.136 2.023 ----- 0.198 RESID 61 (F): -0.224 -0.272 0.103 1.488 0.003 -0.410 RESID 62 (R): 2.512 -0.034 -0.776 1.079 -1.501 -0.796 RESID 63 (A): -5.800 -0.256 0.575 -0.192 1.750 -0.070 RESID 64 (T): -0.733 -0.428 -0.600 0.122 -0.733 -0.203 RESID 65 (L): -0.416 -0.822 0.421 0.803 -0.498 -0.102 RESID 66 (L): 1.174 -0.165 0.750 -0.396 -0.262 0.503 RESID 67 (G): 0.489 ----- 0.421 -0.830 ----- -0.764 RESID 68 (N): 4.296 0.085 -1.090 0.204 -0.010 0.494 RESID 69 (N): 0.538 -0.010 -2.512 1.260 -0.790 -0.029 RESID 70 (S): -1.179 0.164 0.303 -1.064 -0.345 0.329 RESID 71 (Y): -1.162 0.095 ----- 0.039 0.679 -0.210 RESID 72 (E): -0.490 0.041 0.209 -0.508 -1.326 -0.564 RESID 73 (V): 0.161 -0.518 0.465 -0.217 0.092 -0.731 RESID 74 (E): -2.635 -0.091 -0.604 -0.647 1.771 -0.406 RESID 75 (N): -6.263 0.571 -1.141 -0.096 3.852 0.197 RESID 76 (Q): -1.947 -0.327 -0.861 -0.035 -0.467 -1.850 RESID 77 (W): 1.220 0.086 -0.343 -1.021 -0.948 0.159 RESID 78 (G): -0.178 ----- 0.490 -0.234 ----- -0.083 RESID 79 (G): 2.632 ----- 1.539 -0.435 ----- 0.459 RESID 80 (D): -3.157 -0.125 0.402 1.739 -1.111 -0.079 RESID 81 (S): -3.871 0.654 0.105 -2.621 0.334 -0.394 RESID 82 (A): 1.423 0.410 ----- -1.690 0.286 -0.529 RESID 83 (P): ----- -0.001 -0.282 -0.330 0.034 ----- RESID 84 (W): -0.945 -0.230 0.687 0.199 -0.773 0.221 RESID 85 (H): -2.694 0.007 0.151 -1.784 -1.175 0.290 RESID 86 (S): -0.758 0.187 1.242 0.530 -0.715 0.227 RESID 87 (G): 3.532 ----- 0.701 -0.109 ----- 0.168 RESID 88 (G): 0.794 ----- -0.788 -0.452 ----- -0.026 RESID 89 (N): -3.363 0.139 0.860 -1.414 -2.067 0.343 RESID 90 (W): 3.545 0.090 0.169 -0.104 -0.225 0.007 RESID 91 (I): 2.265 0.387 0.108 0.115 0.252 0.475 RESID 92 (L): -5.278 0.353 -0.592 -1.440 1.066 -0.684 RESID 93 (G): -4.170 ----- -1.869 -2.121 ----- -3.863 RESID 94 (S): -7.514 -0.274 -0.780 -2.574 0.437 -1.852 RESID 95 (R): 1.845 0.344 -0.053 -0.688 1.717 1.375 RESID 96 (E): 1.670 0.167 -0.332 -2.320 2.217 -0.081 RESID 97 (N): -0.937 -0.179 -0.945 -0.741 -0.323 0.335 RESID 98 (Q): 0.011 0.012 -1.572 -0.789 0.258 0.205 RESID 99 (N): 7.256 0.643 0.915 -1.408 2.311 0.593 RESID 100 (V): 0.787 0.011 -1.719 -0.242 0.760 0.677 RESID 101 (V): -9.552 0.252 1.277 -1.564 -0.551 -0.152 RESID 102 (A): 1.837 -0.180 1.052 2.373 -0.788 -0.084 RESID 103 (I): -2.550 -0.413 -0.883 2.747 1.066 -0.317 RESID 104 (N): -0.925 0.446 1.352 0.149 -1.110 -0.495 RESID 105 (V): -4.836 0.228 1.303 -2.384 0.022 0.076 RESID 106 (E): -8.519 -0.155 -0.276 -0.577 1.778 0.229 RESID 107 (S): -5.227 0.415 3.211 -2.083 -1.184 -0.841 RESID 108 (G): 8.643 ----- -0.120 -0.223 ----- 1.082 RESID 109 (D): 0.053 0.341 -0.443 -4.106 -1.887 -0.023 RESID 110 (D): -1.225 -0.462 0.322 2.038 -2.475 1.244 RESID 111 (G): -4.325 ----- -1.443 -0.554 ----- 0.621 RESID 112 (Q): 4.241 0.033 0.898 -0.131 -1.252 -1.224 RESID 113 (T): 5.523 -0.010 1.071 0.531 0.101 2.495 RESID 114 (L): -1.524 -0.190 0.104 -0.561 2.504 0.065 RESID 115 (N): -2.599 -0.214 -0.249 0.517 0.275 -0.032 RESID 116 (G): 0.882 ----- -0.089 0.203 ----- -0.319 RESID 117 (T): 5.208 -0.220 -1.873 -0.659 0.053 -0.156 RESID 118 (M): -2.144 -0.374 -1.438 0.126 -3.805 -0.228 RESID 119 (T): -2.339 -0.227 0.592 -0.074 -0.182 -0.013 RESID 120 (Y): 3.747 -0.138 -0.759 1.173 -0.025 1.222 RESID 121 (A): -3.766 -0.309 0.685 0.223 -0.217 0.414 RESID 122 (G): 0.109 ----- -0.400 -0.719 ----- 0.068 RESID 123 (E): 0.665 -0.002 0.045 -0.677 0.259 0.201 RESID 124 (G): -2.864 ----- ----- 0.377 ----- -0.407 RESID 125 (P): ----- 0.079 1.271 0.006 -0.391 ----- RESID 126 (I): -0.955 0.194 0.638 0.354 0.803 0.655 RESID 127 (G): -1.325 ----- 0.772 1.678 ----- 0.026 RESID 128 (F): -1.944 0.115 -0.085 -0.234 0.253 -0.322 RESID 129 (K): 2.881 0.160 -0.244 1.193 -0.161 -0.237 RESID 130 (G): 0.399 ----- -0.759 0.094 ----- 0.560 RESID 131 (T): -1.372 0.003 -1.015 0.042 -1.913 -0.100 RESID 132 (L): 2.766 -0.357 -0.620 0.206 0.676 0.091 DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 126 Average Difference: 0.661 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 154 Average Difference: -0.006 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 124 Average Difference: -0.015 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 130 Average Difference: 0.184 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 106 Average Difference: 0.049 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 126 Average Difference: -0.003 +/- 0.784 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 122.165 1.037 RESID 3 (L): HA 5.157 5.157 5.260 -0.103 RESID 3 (L): C 175.786 175.786 175.095 0.691 RESID 3 (L): CA 54.284 54.284 53.644 0.640 RESID 3 (L): CB 43.330 43.330 43.836 -0.506 RESID 3 (L): H 8.711 8.711 8.495 0.216 RESID 4 (Y): N 120.906 120.906 124.579 -3.673 RESID 4 (Y): HA 5.024 5.024 4.939 0.085 RESID 4 (Y): C 175.953 175.953 175.161 0.792 RESID 4 (Y): CA 56.377 56.377 56.272 0.105 RESID 4 (Y): CB 41.655 41.655 41.903 -0.248 RESID 4 (Y): H 9.142 9.142 9.581 -0.439 RESID 5 (N): N 120.496 120.496 120.110 0.386 RESID 5 (N): HA 5.116 5.116 4.786 0.330 RESID 5 (N): C 174.953 174.953 173.971 0.982 RESID 5 (N): CA 52.947 52.947 53.932 -0.985 RESID 5 (N): CB 38.891 38.891 39.805 -0.914 RESID 5 (N): H 8.787 8.787 8.961 -0.174 RESID 6 (V): N 127.428 127.428 122.403 5.025 RESID 6 (V): HA 4.362 4.362 4.317 0.045 RESID 6 (V): C 174.955 174.955 174.653 0.302 RESID 6 (V): CA 61.433 61.433 61.737 -0.304 RESID 6 (V): CB 33.331 33.331 33.226 0.105 RESID 6 (V): H 8.806 8.806 7.934 0.872 RESID 7 (E): N 124.355 124.355 126.795 -2.440 RESID 7 (E): HA 4.982 4.982 5.180 -0.198 RESID 7 (E): C 174.551 174.551 175.103 -0.552 RESID 7 (E): CA 53.789 53.789 54.791 -1.002 RESID 7 (E): CB 34.567 34.567 33.395 1.172 RESID 7 (E): H 8.800 8.800 9.241 -0.441 RESID 8 (N): N 116.231 116.231 122.315 -6.084 RESID 8 (N): HA 6.041 6.041 5.909 0.132 RESID 8 (N): C 172.709 172.709 173.617 -0.908 RESID 8 (N): CA 51.617 51.617 52.554 -0.937 RESID 8 (N): CB 45.585 45.585 43.030 2.555 RESID 8 (N): H 9.320 9.320 9.511 -0.191 RESID 9 (Q): N 120.762 120.762 122.047 -1.285 RESID 9 (Q): HA 4.174 4.174 4.866 -0.692 RESID 9 (Q): C 173.454 173.454 174.463 -1.009 RESID 9 (Q): CA 53.960 53.960 53.741 0.219 RESID 9 (Q): CB 30.691 30.691 31.483 -0.792 RESID 9 (Q): H 6.887 6.887 8.690 -1.803 RESID 10 (W): N 127.775 127.775 127.597 0.178 RESID 10 (W): HA 4.988 4.988 4.586 0.402 RESID 10 (W): C 175.281 175.281 177.415 -2.134 RESID 10 (W): CA 56.293 56.293 58.844 -2.551 RESID 10 (W): CB 29.742 29.742 30.880 -1.138 RESID 10 (W): H 8.518 8.518 9.278 -0.760 RESID 11 (G): N 107.838 107.838 110.591 -2.753 RESID 11 (G): C 174.733 174.733 174.659 0.074 RESID 11 (G): CA 44.836 44.836 45.143 -0.307 RESID 11 (G): H 8.461 8.461 8.939 -0.478 RESID 12 (G): N 109.696 109.696 109.083 0.613 RESID 12 (G): C 174.133 174.133 173.972 0.161 RESID 12 (G): CA 43.789 43.789 44.955 -1.166 RESID 12 (G): H 8.138 8.138 7.946 0.192 RESID 13 (S): N 111.308 111.308 114.092 -2.784 RESID 13 (S): HA 4.092 4.092 4.496 -0.404 RESID 13 (S): C 175.622 175.622 173.969 1.653 RESID 13 (S): CA 60.494 60.494 57.287 3.207 RESID 13 (S): CB 63.028 63.028 65.421 -2.393 RESID 13 (S): H 8.215 8.215 7.282 0.933 RESID 14 (S): N 115.290 115.290 116.265 -0.975 RESID 14 (S): HA 4.566 4.566 4.183 0.383 RESID 14 (S): C 173.532 173.532 173.385 0.147 RESID 14 (S): CA 57.317 57.317 58.756 -1.439 RESID 14 (S): CB 63.230 63.230 62.085 1.145 RESID 14 (S): H 8.213 8.213 8.458 -0.245 RESID 15 (A): N 126.470 126.470 122.671 3.799 RESID 15 (A): HA 4.403 4.403 4.550 -0.147 RESID 15 (A): CA 50.464 50.464 50.530 -0.066 RESID 15 (A): CB 18.229 18.229 19.981 -1.752 RESID 15 (A): H 7.308 7.308 7.598 -0.290 RESID 16 (P): HA 4.409 4.409 4.453 -0.044 RESID 16 (P): C 175.627 175.627 175.930 -0.303 RESID 16 (P): CA 62.392 62.392 61.994 0.398 RESID 16 (P): CB 32.137 32.137 32.505 -0.368 RESID 17 (W): N 120.228 120.228 120.886 -0.658 RESID 17 (W): HA 4.318 4.318 4.853 -0.535 RESID 17 (W): C 175.951 175.951 176.388 -0.437 RESID 17 (W): CA 56.915 56.915 57.182 -0.267 RESID 17 (W): CB 29.409 29.409 30.479 -1.070 RESID 17 (W): H 8.380 8.380 8.287 0.093 RESID 18 (N): N 120.663 120.663 122.264 -1.601 RESID 18 (N): HA 5.086 5.086 5.175 -0.089 RESID 18 (N): C 174.793 174.793 174.139 0.654 RESID 18 (N): CA 51.601 51.601 52.217 -0.616 RESID 18 (N): CB 42.648 42.648 40.970 1.678 RESID 18 (N): H 9.094 9.094 9.412 -0.318 RESID 19 (E): N 122.202 122.202 123.159 -0.957 RESID 19 (E): HA 4.139 4.139 5.117 -0.978 RESID 19 (E): C 176.869 176.869 176.502 0.367 RESID 19 (E): CA 58.600 58.600 55.418 3.182 RESID 19 (E): CB 29.382 29.382 30.870 -1.488 RESID 19 (E): H 9.013 9.013 8.833 0.180 RESID 20 (G): N 112.893 112.893 112.767 0.126 RESID 20 (G): C 174.878 174.878 173.173 1.705 RESID 20 (G): CA 44.995 44.995 45.468 -0.472 RESID 20 (G): H 8.926 8.926 8.748 0.178 RESID 21 (G): N 110.354 110.354 107.498 2.856 RESID 21 (G): C 171.623 171.623 171.886 -0.263 RESID 21 (G): CA 44.398 44.398 45.692 -1.294 RESID 21 (G): H 8.258 8.258 7.882 0.376 RESID 22 (Q): N 117.541 117.541 117.154 0.387 RESID 22 (Q): HA 5.677 5.677 4.859 0.818 RESID 22 (Q): C 175.957 175.957 174.138 1.819 RESID 22 (Q): CA 54.944 54.944 54.872 0.072 RESID 22 (Q): CB 31.085 31.085 32.362 -1.277 RESID 22 (Q): H 8.564 8.564 8.526 0.038 RESID 23 (W): N 127.208 127.208 122.548 4.660 RESID 23 (W): HA 5.199 5.199 5.090 0.109 RESID 23 (W): CA 54.531 54.531 53.974 0.556 RESID 23 (W): CB 31.683 31.683 32.434 -0.752 RESID 23 (W): H 9.347 9.347 8.901 0.446 RESID 24 (E): N 123.504 123.504 121.745 1.759 RESID 24 (E): HA 5.508 5.508 5.487 0.021 RESID 24 (E): C 174.222 174.222 175.358 -1.136 RESID 24 (E): CA 55.591 55.591 55.025 0.566 RESID 24 (E): CB 30.615 30.615 32.546 -1.931 RESID 24 (E): H 9.296 9.296 8.598 0.698 RESID 25 (I): N 123.447 123.447 127.009 -3.562 RESID 25 (I): HA 3.436 3.436 3.195 0.241 RESID 25 (I): C 175.790 175.790 174.506 1.284 RESID 25 (I): CA 59.627 59.627 60.002 -0.375 RESID 25 (I): CB 40.952 40.952 40.592 0.360 RESID 25 (I): H 8.635 8.635 8.889 -0.254 RESID 26 (G): N 111.544 111.544 113.433 -1.889 RESID 26 (G): C 172.122 172.122 175.524 -3.402 RESID 26 (G): CA 44.078 44.078 44.911 -0.834 RESID 26 (G): H 3.381 3.381 7.816 -4.435 RESID 27 (S): N 112.279 112.279 114.859 -2.580 RESID 27 (S): HA 4.876 4.876 4.156 0.720 RESID 27 (S): C 174.113 174.113 176.218 -2.105 RESID 27 (S): CA 56.954 56.954 61.072 -4.118 RESID 27 (S): CB 64.554 64.554 63.148 1.407 RESID 27 (S): H 8.212 8.212 8.589 -0.377 RESID 28 (R): N 120.872 120.872 121.555 -0.683 RESID 28 (R): HA 4.763 4.763 4.183 0.580 RESID 28 (R): C 176.119 176.119 177.302 -1.183 RESID 28 (R): CA 55.117 55.117 58.333 -3.216 RESID 28 (R): CB 31.830 31.830 30.461 1.369 RESID 28 (R): H 7.849 7.849 8.801 -0.952 RESID 29 (S): N 118.985 118.985 110.885 8.100 RESID 29 (S): HA 4.192 4.192 4.261 -0.069 RESID 29 (S): C 174.622 174.622 174.077 0.545 RESID 29 (S): CA 60.072 60.072 59.886 0.186 RESID 29 (S): CB 62.876 62.876 61.728 1.148 RESID 29 (S): H 8.892 8.892 8.778 0.114 RESID 30 (D): N 117.632 117.632 120.444 -2.812 RESID 30 (D): HA 4.618 4.618 4.534 0.084 RESID 30 (D): C 175.101 175.101 175.848 -0.747 RESID 30 (D): CA 53.052 53.052 55.623 -2.571 RESID 30 (D): CB 40.523 40.523 41.170 -0.647 RESID 30 (D): H 8.441 8.441 8.121 0.320 RESID 31 (Q): N 118.273 118.273 117.751 0.522 RESID 31 (Q): HA 4.485 4.485 4.468 0.017 RESID 31 (Q): C 173.453 173.453 174.181 -0.728 RESID 31 (Q): CA 54.868 54.868 54.996 -0.128 RESID 31 (Q): CB 33.249 33.249 31.292 1.957 RESID 31 (Q): H 7.029 7.029 7.674 -0.645 RESID 32 (N): N 120.865 120.865 120.340 0.525 RESID 32 (N): HA 5.120 5.120 4.929 0.191 RESID 32 (N): C 175.198 175.198 174.947 0.251 RESID 32 (N): CA 51.869 51.869 53.166 -1.296 RESID 32 (N): CB 39.630 39.630 40.103 -0.473 RESID 32 (N): H 8.713 8.713 8.619 0.094 RESID 33 (V): N 122.111 122.111 121.405 0.706 RESID 33 (V): HA 3.705 3.705 4.034 -0.329 RESID 33 (V): C 174.950 174.950 176.325 -1.375 RESID 33 (V): CA 63.847 63.847 62.700 1.147 RESID 33 (V): CB 32.350 32.350 31.910 0.440 RESID 33 (V): H 8.542 8.542 8.570 -0.028 RESID 34 (V): N 113.282 113.282 121.518 -8.236 RESID 34 (V): HA 4.645 4.645 4.375 0.270 RESID 34 (V): C 175.574 175.574 175.261 0.313 RESID 34 (V): CA 59.974 59.974 62.035 -2.061 RESID 34 (V): CB 33.029 33.029 32.771 0.258 RESID 34 (V): H 8.744 8.744 8.847 -0.103 RESID 35 (A): N 122.102 122.102 121.618 0.484 RESID 35 (A): HA 4.803 4.803 5.230 -0.427 RESID 35 (A): C 175.947 175.947 175.066 0.881 RESID 35 (A): CA 53.250 53.250 50.454 2.796 RESID 35 (A): CB 21.628 21.628 22.480 -0.852 RESID 35 (A): H 7.677 7.677 7.845 -0.168 RESID 36 (I): N 118.005 118.005 121.073 -3.068 RESID 36 (I): HA 4.028 4.028 4.341 -0.313 RESID 36 (I): C 173.116 173.116 173.884 -0.768 RESID 36 (I): CA 62.182 62.182 60.845 1.337 RESID 36 (I): CB 42.485 42.485 41.478 1.007 RESID 36 (I): H 8.126 8.126 8.986 -0.860 RESID 37 (N): N 125.632 125.632 126.231 -0.599 RESID 37 (N): HA 5.681 5.681 5.935 -0.254 RESID 37 (N): C 174.854 174.854 174.007 0.847 RESID 37 (N): CA 52.530 52.530 52.505 0.025 RESID 37 (N): CB 38.853 38.853 41.010 -2.156 RESID 37 (N): H 8.577 8.577 8.852 -0.275 RESID 38 (V): N 114.223 114.223 116.655 -2.432 RESID 38 (V): HA 5.203 5.203 4.943 0.260 RESID 38 (V): C 174.854 174.854 173.442 1.412 RESID 38 (V): CA 57.980 57.980 59.722 -1.742 RESID 38 (V): CB 36.044 36.044 35.764 0.280 RESID 38 (V): H 8.874 8.874 8.700 0.174 RESID 39 (E): N 118.277 118.277 122.438 -4.161 RESID 39 (E): HA 5.082 5.082 5.387 -0.305 RESID 39 (E): C 174.548 174.548 175.498 -0.950 RESID 39 (E): CA 54.993 54.993 54.029 0.964 RESID 39 (E): CB 33.578 33.578 34.610 -1.032 RESID 39 (E): H 8.761 8.761 9.265 -0.504 RESID 40 (S): N 114.960 114.960 120.133 -5.173 RESID 40 (S): HA 5.265 5.265 5.115 0.150 RESID 40 (S): C 175.783 175.783 175.319 0.464 RESID 40 (S): CA 55.880 55.880 57.211 -1.331 RESID 40 (S): CB 65.911 65.911 63.755 2.156 RESID 40 (S): H 8.500 8.500 8.686 -0.186 RESID 41 (G): N 117.567 117.567 108.689 8.878 RESID 41 (G): C 174.119 174.119 174.388 -0.269 RESID 41 (G): CA 44.688 44.688 45.253 -0.565 RESID 41 (G): H 9.533 9.533 8.407 1.126 RESID 42 (D): N 122.141 122.141 119.729 2.412 RESID 42 (D): HA 4.800 4.800 4.874 -0.074 RESID 42 (D): C 176.121 176.121 175.893 0.228 RESID 42 (D): CA 52.146 52.146 53.220 -1.074 RESID 42 (D): CB 39.354 39.354 43.241 -3.887 RESID 42 (D): H 8.644 8.644 7.650 0.994 RESID 43 (D): N 116.025 116.025 120.337 -4.312 RESID 43 (D): HA 4.229 4.229 4.496 -0.267 RESID 43 (D): C 176.018 176.018 176.578 -0.560 RESID 43 (D): CA 55.249 55.249 54.322 0.927 RESID 43 (D): CB 38.559 38.559 38.538 0.021 RESID 43 (D): H 9.111 9.111 8.723 0.388 RESID 44 (G): N 104.263 104.263 108.894 -4.631 RESID 44 (G): C 173.922 173.922 175.456 -1.534 RESID 44 (G): CA 45.301 45.301 45.909 -0.608 RESID 44 (G): H 9.063 9.063 8.181 0.882 RESID 45 (Q): N 121.691 121.691 118.251 3.440 RESID 45 (Q): HA 4.086 4.086 4.271 -0.185 RESID 45 (Q): C 176.284 176.284 175.439 0.845 RESID 45 (Q): CA 58.118 58.118 58.141 -0.022 RESID 45 (Q): CB 27.674 27.674 28.803 -1.129 RESID 45 (Q): H 7.356 7.356 8.711 -1.355 RESID 46 (T): N 111.843 111.843 109.860 1.983 RESID 46 (T): HA 5.355 5.355 5.231 0.124 RESID 46 (T): C 174.451 174.451 173.531 0.920 RESID 46 (T): CA 59.644 59.644 60.244 -0.600 RESID 46 (T): CB 72.714 72.714 70.445 2.269 RESID 46 (T): H 10.123 10.123 7.668 2.455 RESID 47 (L): N 119.302 119.302 126.256 -6.954 RESID 47 (L): HA 4.807 4.807 4.642 0.165 RESID 47 (L): C 175.487 175.487 174.855 0.632 RESID 47 (L): CA 53.070 53.070 54.047 -0.977 RESID 47 (L): CB 48.003 48.003 44.534 3.469 RESID 47 (L): H 8.364 8.364 8.732 -0.368 RESID 48 (N): N 116.844 116.844 120.542 -3.698 RESID 48 (N): HA 5.729 5.729 5.894 -0.165 RESID 48 (N): C 174.460 174.460 174.847 -0.387 RESID 48 (N): CA 52.739 52.739 52.093 0.646 RESID 48 (N): CB 43.413 43.413 42.487 0.926 RESID 48 (N): H 8.748 8.748 8.891 -0.143 RESID 49 (G): N 109.417 109.417 109.729 -0.312 RESID 49 (G): C 172.126 172.126 172.098 0.028 RESID 49 (G): CA 46.491 46.491 46.234 0.257 RESID 49 (G): H 8.744 8.744 9.022 -0.278 RESID 50 (T): N 119.162 119.162 117.336 1.826 RESID 50 (T): HA 5.556 5.556 5.542 0.014 RESID 50 (T): C 171.790 171.790 173.498 -1.708 RESID 50 (T): CA 59.371 59.371 61.816 -2.445 RESID 50 (T): CB 72.799 72.799 71.951 0.848 RESID 50 (T): H 8.799 8.799 8.862 -0.063 RESID 51 (M): N 115.232 115.232 124.839 -9.607 RESID 51 (M): HA 4.886 4.886 5.007 -0.121 RESID 51 (M): C 172.708 172.708 174.985 -2.277 RESID 51 (M): CA 54.722 54.722 54.811 -0.089 RESID 51 (M): CB 34.557 34.557 36.785 -2.228 RESID 51 (M): H 9.062 9.062 9.200 -0.138 RESID 52 (T): N 113.697 113.697 116.953 -3.256 RESID 52 (T): HA 4.682 4.682 4.841 -0.159 RESID 52 (T): C 173.952 173.952 173.654 0.298 RESID 52 (T): CA 61.395 61.395 61.624 -0.229 RESID 52 (T): CB 71.734 71.734 70.749 0.985 RESID 52 (T): H 8.685 8.685 8.742 -0.057 RESID 53 (Y): N 129.086 129.086 126.060 3.026 RESID 53 (Y): HA 4.800 4.800 4.903 -0.103 RESID 53 (Y): C 175.214 175.214 176.382 -1.168 RESID 53 (Y): CA 58.881 58.881 57.710 1.171 RESID 53 (Y): CB 40.512 40.512 40.287 0.225 RESID 53 (Y): H 10.112 10.112 8.716 1.396 RESID 54 (A): N 119.947 119.947 123.753 -3.806 RESID 54 (A): HA 4.002 4.002 4.177 -0.175 RESID 54 (A): C 178.285 178.285 178.008 0.277 RESID 54 (A): CA 53.971 53.971 53.455 0.516 RESID 54 (A): CB 18.717 18.717 17.815 0.902 RESID 54 (A): H 8.704 8.704 8.590 0.114 RESID 55 (G): N 110.940 110.940 112.103 -1.163 RESID 55 (G): C 173.903 173.903 174.167 -0.264 RESID 55 (G): CA 45.016 45.016 45.134 -0.118 RESID 55 (G): H 8.745 8.745 8.604 0.141 RESID 56 (E): N 120.073 120.073 120.136 -0.063 RESID 56 (E): HA 4.709 4.709 4.722 -0.013 RESID 56 (E): C 175.906 175.906 176.518 -0.612 RESID 56 (E): CA 54.423 54.423 55.098 -0.675 RESID 56 (E): CB 32.824 32.824 32.233 0.591 RESID 56 (E): H 8.039 8.039 7.904 0.135 RESID 57 (G): N 105.298 105.298 108.689 -3.391 RESID 57 (G): CA 43.802 43.802 43.668 0.134 RESID 57 (G): H 7.937 7.937 8.306 -0.369 RESID 58 (P): HA 4.934 4.934 4.933 0.001 RESID 58 (P): C 177.785 177.785 176.470 1.315 RESID 58 (P): CA 63.132 63.132 63.056 0.076 RESID 58 (P): CB 31.840 31.840 32.327 -0.487 RESID 59 (I): N 117.386 117.386 118.225 -0.839 RESID 59 (I): HA 4.988 4.988 4.757 0.231 RESID 59 (I): C 175.688 175.688 175.287 0.401 RESID 59 (I): CA 59.543 59.543 59.017 0.526 RESID 59 (I): CB 42.288 42.288 41.824 0.464 RESID 59 (I): H 9.600 9.600 8.956 0.644 RESID 60 (G): N 107.164 107.164 108.460 -1.296 RESID 60 (G): C 173.787 173.787 172.574 1.213 RESID 60 (G): CA 46.235 46.235 44.386 1.849 RESID 60 (G): H 8.957 8.957 8.519 0.438 RESID 61 (F): N 124.597 124.597 125.892 -1.295 RESID 61 (F): HA 5.223 5.223 5.441 -0.218 RESID 61 (F): C 173.126 173.126 173.391 -0.265 RESID 61 (F): CA 56.861 56.861 56.385 0.476 RESID 61 (F): CB 43.217 43.217 43.218 -0.001 RESID 61 (F): H 8.788 8.788 9.207 -0.419 RESID 62 (R): N 129.706 129.706 128.085 1.621 RESID 62 (R): HA 5.132 5.132 5.141 -0.009 RESID 62 (R): C 172.456 172.456 172.941 -0.485 RESID 62 (R): CA 54.954 54.954 54.114 0.840 RESID 62 (R): CB 32.870 32.870 34.244 -1.374 RESID 62 (R): H 8.405 8.405 8.452 -0.047 RESID 63 (A): N 122.744 122.744 128.867 -6.123 RESID 63 (A): HA 5.345 5.345 5.338 0.007 RESID 63 (A): C 176.120 176.120 175.578 0.542 RESID 63 (A): CA 49.919 49.919 50.090 -0.171 RESID 63 (A): CB 24.773 24.773 22.962 1.812 RESID 63 (A): H 8.628 8.628 8.828 -0.200 RESID 64 (T): N 116.855 116.855 118.174 -1.319 RESID 64 (T): HA 4.848 4.848 5.077 -0.229 RESID 64 (T): C 172.957 172.957 173.610 -0.653 RESID 64 (T): CA 61.211 61.211 61.224 -0.013 RESID 64 (T): CB 71.064 71.064 71.344 -0.280 RESID 64 (T): H 8.315 8.315 8.515 -0.200 RESID 65 (L): N 129.360 129.360 129.591 -0.231 RESID 65 (L): HA 3.362 3.362 3.817 -0.455 RESID 65 (L): C 176.459 176.459 176.537 -0.078 RESID 65 (L): CA 55.687 55.687 54.579 1.108 RESID 65 (L): CB 41.711 41.711 41.712 -0.001 RESID 65 (L): H 8.877 8.877 8.997 -0.120 RESID 66 (L): N 128.683 128.683 128.204 0.479 RESID 66 (L): HA 4.376 4.376 4.128 0.248 RESID 66 (L): C 177.621 177.621 177.864 -0.243 RESID 66 (L): CA 54.700 54.700 56.487 -1.787 RESID 66 (L): CB 42.302 42.302 42.198 0.104 RESID 66 (L): H 9.320 9.320 9.081 0.239 RESID 67 (G): N 105.361 105.361 104.587 0.774 RESID 67 (G): C 173.618 173.618 174.438 -0.820 RESID 67 (G): CA 43.367 43.367 44.892 -1.525 RESID 67 (G): H 6.639 6.639 8.159 -1.520 RESID 68 (N): N 121.848 121.848 118.947 2.901 RESID 68 (N): HA 4.331 4.331 4.755 -0.424 RESID 68 (N): C 174.316 174.316 174.996 -0.680 RESID 68 (N): CA 54.552 54.552 51.327 3.225 RESID 68 (N): CB 37.165 37.165 38.352 -1.187 RESID 68 (N): H 9.236 9.236 8.274 0.962 RESID 69 (N): N 109.509 109.509 112.296 -2.787 RESID 69 (N): HA 4.080 4.080 4.186 -0.106 RESID 69 (N): C 171.456 171.456 173.877 -2.421 RESID 69 (N): CA 55.750 55.750 54.891 0.859 RESID 69 (N): CB 37.306 37.306 36.808 0.498 RESID 69 (N): H 8.651 8.651 8.620 0.031 RESID 70 (S): N 113.479 113.479 114.041 -0.562 RESID 70 (S): HA 5.437 5.437 5.461 -0.024 RESID 70 (S): C 173.750 173.750 173.011 0.739 RESID 70 (S): CA 57.139 57.139 57.358 -0.219 RESID 70 (S): CB 63.818 63.818 65.240 -1.422 RESID 70 (S): H 7.693 7.693 7.363 0.330 RESID 71 (Y): N 123.132 123.132 124.929 -1.797 RESID 71 (Y): HA 5.143 5.143 5.278 -0.135 RESID 71 (Y): CA 56.648 56.648 56.252 0.396 RESID 71 (Y): CB 42.445 42.445 42.023 0.422 RESID 71 (Y): H 9.326 9.326 9.611 -0.285 RESID 72 (E): N 122.396 122.396 123.412 -1.016 RESID 72 (E): HA 4.806 4.806 4.597 0.209 RESID 72 (E): C 175.698 175.698 175.263 0.435 RESID 72 (E): CA 55.167 55.167 55.921 -0.754 RESID 72 (E): CB 30.184 30.184 30.686 -0.502 RESID 72 (E): H 8.624 8.624 9.075 -0.451 RESID 73 (V): N 128.513 128.513 128.286 0.227 RESID 73 (V): HA 4.199 4.199 4.466 -0.267 RESID 73 (V): C 175.369 175.369 174.578 0.791 RESID 73 (V): CA 61.480 61.480 60.900 0.580 RESID 73 (V): CB 33.333 33.333 33.775 -0.442 RESID 73 (V): H 8.564 8.564 9.183 -0.619 RESID 74 (E): N 124.842 124.842 126.358 -1.516 RESID 74 (E): HA 5.087 5.087 5.179 -0.092 RESID 74 (E): C 174.415 174.415 174.903 -0.488 RESID 74 (E): CA 54.337 54.337 54.783 -0.446 RESID 74 (E): CB 35.157 35.157 33.301 1.856 RESID 74 (E): H 9.011 9.011 8.939 0.072 RESID 75 (N): N 116.136 116.136 122.102 -5.966 RESID 75 (N): HA 6.139 6.139 5.809 0.330 RESID 75 (N): C 172.703 172.703 174.021 -1.318 RESID 75 (N): CA 51.825 51.825 51.634 0.191 RESID 75 (N): CB 45.896 45.896 42.265 3.631 RESID 75 (N): H 9.424 9.424 9.114 0.310 RESID 76 (Q): N 120.762 120.762 122.254 -1.492 RESID 76 (Q): HA 4.040 4.040 4.482 -0.442 RESID 76 (Q): C 173.113 173.113 174.198 -1.085 RESID 76 (Q): CA 54.223 54.223 54.364 -0.141 RESID 76 (Q): CB 30.348 30.348 30.831 -0.483 RESID 76 (Q): H 7.106 7.106 8.773 -1.667 RESID 77 (W): N 125.598 125.598 124.391 1.207 RESID 77 (W): HA 5.152 5.152 5.078 0.074 RESID 77 (W): C 175.502 175.502 175.647 -0.145 RESID 77 (W): CA 55.764 55.764 56.822 -1.058 RESID 77 (W): CB 29.999 29.999 30.834 -0.834 RESID 77 (W): H 8.181 8.181 8.069 0.112 RESID 78 (G): N 107.901 107.901 108.503 -0.602 RESID 78 (G): C 174.611 174.611 174.384 0.227 RESID 78 (G): CA 44.902 44.902 44.915 -0.013 RESID 78 (G): H 8.778 8.778 8.803 -0.025 RESID 79 (G): N 109.844 109.844 107.840 2.004 RESID 79 (G): C 173.782 173.782 173.723 0.059 RESID 79 (G): CA 43.793 43.793 44.529 -0.736 RESID 79 (G): H 8.198 8.198 7.392 0.806 RESID 80 (D): N 115.837 115.837 120.407 -4.570 RESID 80 (D): HA 4.241 4.241 4.315 -0.074 RESID 80 (D): C 177.285 177.285 176.671 0.614 RESID 80 (D): CA 56.183 56.183 56.531 -0.348 RESID 80 (D): CB 40.523 40.523 40.978 -0.455 RESID 80 (D): H 8.132 8.132 8.663 -0.531 RESID 81 (S): N 112.690 112.690 113.975 -1.285 RESID 81 (S): HA 4.513 4.513 4.398 0.115 RESID 81 (S): C 173.684 173.684 174.018 -0.334 RESID 81 (S): CA 57.232 57.232 58.347 -1.115 RESID 81 (S): CB 63.170 63.170 63.240 -0.070 RESID 81 (S): H 8.179 8.179 8.059 0.120 RESID 82 (A): N 126.310 126.310 125.572 0.738 RESID 82 (A): HA 4.403 4.403 4.447 -0.044 RESID 82 (A): CA 50.466 50.466 50.418 0.048 RESID 82 (A): CB 18.198 18.198 18.606 -0.408 RESID 82 (A): H 7.274 7.274 7.191 0.083 RESID 83 (P): HA 4.373 4.373 4.278 0.095 RESID 83 (P): C 175.378 175.378 175.315 0.063 RESID 83 (P): CA 62.327 62.327 62.117 0.210 RESID 83 (P): CB 32.164 32.164 32.375 -0.211 RESID 84 (W): N 120.106 120.106 117.629 2.477 RESID 84 (W): HA 4.271 4.271 4.459 -0.188 RESID 84 (W): C 176.358 176.358 175.924 0.434 RESID 84 (W): CA 56.946 56.946 57.026 -0.080 RESID 84 (W): CB 29.716 29.716 30.633 -0.917 RESID 84 (W): H 8.329 8.329 8.024 0.305 RESID 85 (H): N 118.543 118.543 120.803 -2.260 RESID 85 (H): HA 4.918 4.918 4.850 0.068 RESID 85 (H): C 174.950 174.950 174.972 -0.022 RESID 85 (H): CA 53.469 53.469 54.983 -1.514 RESID 85 (H): CB 31.673 31.673 32.588 -0.915 RESID 85 (H): H 9.204 9.204 9.072 0.132 RESID 86 (S): N 117.803 117.803 118.106 -0.303 RESID 86 (S): HA 4.412 4.412 4.290 0.122 RESID 86 (S): C 175.691 175.691 174.950 0.741 RESID 86 (S): CA 60.257 60.257 58.947 1.310 RESID 86 (S): CB 63.015 63.015 62.770 0.245 RESID 86 (S): H 9.168 9.168 8.762 0.406 RESID 87 (G): N 115.773 115.773 114.076 1.697 RESID 87 (G): C 174.288 174.288 174.379 -0.091 RESID 87 (G): CA 44.701 44.701 44.970 -0.269 RESID 87 (G): H 9.284 9.284 8.790 0.494 RESID 88 (G): N 109.162 109.162 109.654 -0.492 RESID 88 (G): C 171.120 171.120 172.002 -0.882 RESID 88 (G): CA 44.594 44.594 44.795 -0.201 RESID 88 (G): H 8.054 8.054 8.121 -0.067 RESID 89 (N): N 117.048 117.048 120.147 -3.099 RESID 89 (N): HA 6.038 6.038 5.955 0.083 RESID 89 (N): C 175.287 175.287 174.945 0.342 RESID 89 (N): CA 51.865 51.865 53.180 -1.315 RESID 89 (N): CB 39.605 39.605 41.353 -1.748 RESID 89 (N): H 8.516 8.516 8.592 -0.076 RESID 90 (W): N 125.844 125.844 122.938 2.906 RESID 90 (W): HA 5.253 5.253 5.313 -0.060 RESID 90 (W): C 175.278 175.278 175.286 -0.008 RESID 90 (W): CA 54.268 54.268 55.260 -0.992 RESID 90 (W): CB 31.958 31.958 32.997 -1.039 RESID 90 (W): H 9.282 9.282 9.404 -0.122 RESID 91 (I): N 123.134 123.134 121.727 1.407 RESID 91 (I): HA 5.446 5.446 4.877 0.569 RESID 91 (I): C 175.489 175.489 175.171 0.318 RESID 91 (I): CA 60.826 60.826 60.971 -0.145 RESID 91 (I): CB 39.676 39.676 38.997 0.679 RESID 91 (I): H 9.318 9.318 8.646 0.672 RESID 92 (L): N 123.452 123.452 128.670 -5.218 RESID 92 (L): HA 3.942 3.942 3.608 0.334 RESID 92 (L): C 173.620 173.620 174.468 -0.848 RESID 92 (L): CA 52.256 52.256 53.634 -1.378 RESID 92 (L): CB 43.508 43.508 42.376 1.132 RESID 92 (L): H 8.463 8.463 8.811 -0.348 RESID 93 (G): N 103.987 103.987 107.438 -3.451 RESID 93 (G): C 172.284 172.284 174.404 -2.120 RESID 93 (G): CA 43.500 43.500 45.529 -2.029 RESID 93 (G): H 2.937 2.937 7.504 -4.567 RESID 94 (S): N 110.274 110.274 118.906 -8.632 RESID 94 (S): HA 4.711 4.711 4.796 -0.085 RESID 94 (S): C 174.784 174.784 174.111 0.673 RESID 94 (S): CA 56.555 56.555 58.865 -2.310 RESID 94 (S): CB 65.051 65.051 63.809 1.242 RESID 94 (S): H 7.919 7.919 9.001 -1.082 RESID 95 (R): N 123.020 123.020 119.852 3.168 RESID 95 (R): HA 4.672 4.672 4.667 0.005 RESID 95 (R): C 176.120 176.120 176.851 -0.731 RESID 95 (R): CA 55.374 55.374 53.987 1.387 RESID 95 (R): CB 31.848 31.848 32.314 -0.466 RESID 95 (R): H 9.148 9.148 7.727 1.421 RESID 96 (E): N 120.357 120.357 123.822 -3.465 RESID 96 (E): HA 4.282 4.282 4.053 0.229 RESID 96 (E): C 176.278 176.278 176.002 0.276 RESID 96 (E): CA 56.530 56.530 59.045 -2.515 RESID 96 (E): CB 30.153 30.153 30.041 0.112 RESID 96 (E): H 8.610 8.610 8.901 -0.291 RESID 97 (N): N 117.678 117.678 116.114 1.564 RESID 97 (N): HA 4.612 4.612 4.884 -0.272 RESID 97 (N): C 173.949 173.949 173.860 0.089 RESID 97 (N): CA 53.015 53.015 52.842 0.173 RESID 97 (N): CB 38.166 38.166 38.420 -0.254 RESID 97 (N): H 8.533 8.533 8.196 0.337 RESID 98 (Q): N 118.592 118.592 120.530 -1.938 RESID 98 (Q): HA 4.360 4.360 4.518 -0.158 RESID 98 (Q): C 173.116 173.116 173.482 -0.366 RESID 98 (Q): CA 55.628 55.628 55.436 0.192 RESID 98 (Q): CB 30.869 30.869 30.767 0.102 RESID 98 (Q): H 7.663 7.663 7.721 -0.058 RESID 99 (N): N 122.855 122.855 122.748 0.107 RESID 99 (N): HA 5.135 5.135 5.008 0.127 RESID 99 (N): C 175.287 175.287 175.212 0.075 RESID 99 (N): CA 52.990 52.990 52.356 0.634 RESID 99 (N): CB 40.491 40.491 40.428 0.063 RESID 99 (N): H 8.759 8.759 8.634 0.125 RESID 100 (V): N 121.385 121.385 117.394 3.991 RESID 100 (V): HA 3.748 3.748 4.109 -0.361 RESID 100 (V): C 174.956 174.956 175.874 -0.918 RESID 100 (V): CA 63.843 63.843 62.224 1.619 RESID 100 (V): CB 32.443 32.443 31.686 0.757 RESID 100 (V): H 8.717 8.717 8.030 0.687 RESID 101 (V): N 112.736 112.736 116.534 -3.798 RESID 101 (V): HA 4.645 4.645 4.438 0.207 RESID 101 (V): C 175.577 175.577 174.841 0.736 RESID 101 (V): CA 59.963 59.963 61.282 -1.319 RESID 101 (V): CB 33.041 33.041 33.346 -0.305 RESID 101 (V): H 8.802 8.802 8.902 -0.100 RESID 102 (A): N 122.104 122.104 121.726 0.378 RESID 102 (A): HA 4.807 4.807 5.227 -0.420 RESID 102 (A): C 176.046 176.046 174.950 1.096 RESID 102 (A): CA 53.254 53.254 50.979 2.275 RESID 102 (A): CB 21.625 21.625 22.442 -0.817 RESID 102 (A): H 7.677 7.677 7.768 -0.091 RESID 103 (I): N 118.218 118.218 121.315 -3.097 RESID 103 (I): HA 4.027 4.027 4.295 -0.268 RESID 103 (I): C 173.118 173.118 173.712 -0.594 RESID 103 (I): CA 62.227 62.227 60.856 1.371 RESID 103 (I): CB 42.471 42.471 41.847 0.624 RESID 103 (I): H 8.102 8.102 8.568 -0.466 RESID 104 (N): N 125.938 125.938 126.798 -0.860 RESID 104 (N): HA 5.686 5.686 5.451 0.235 RESID 104 (N): C 174.870 174.870 173.679 1.191 RESID 104 (N): CA 52.553 52.553 52.061 0.492 RESID 104 (N): CB 38.852 38.852 40.126 -1.274 RESID 104 (N): H 8.668 8.668 9.077 -0.409 RESID 105 (V): N 114.631 114.631 119.304 -4.673 RESID 105 (V): HA 5.205 5.205 5.041 0.164 RESID 105 (V): C 174.788 174.788 173.310 1.478 RESID 105 (V): CA 57.979 57.979 60.336 -2.357 RESID 105 (V): CB 36.040 36.040 36.191 -0.152 RESID 105 (V): H 8.933 8.933 8.866 0.067 RESID 106 (E): N 118.347 118.347 122.620 -4.273 RESID 106 (E): HA 5.080 5.080 5.298 -0.218 RESID 106 (E): C 174.777 174.777 174.733 0.044 RESID 106 (E): CA 54.967 54.967 54.797 0.170 RESID 106 (E): CB 33.643 33.643 34.276 -0.633 RESID 106 (E): H 8.814 8.814 8.628 0.186 RESID 107 (S): N 115.335 115.335 119.127 -3.792 RESID 107 (S): HA 5.266 5.266 4.881 0.385 RESID 107 (S): C 175.787 175.787 175.135 0.652 RESID 107 (S): CA 55.888 55.888 56.630 -0.742 RESID 107 (S): CB 65.921 65.921 64.600 1.321 RESID 107 (S): H 8.576 8.576 8.339 0.237 RESID 108 (G): N 117.567 117.567 113.597 3.970 RESID 108 (G): C 173.959 173.959 174.346 -0.387 RESID 108 (G): CA 44.677 44.677 45.308 -0.631 RESID 108 (G): H 9.532 9.532 8.753 0.779 RESID 109 (D): N 122.108 122.108 120.278 1.830 RESID 109 (D): HA 4.801 4.801 4.917 -0.116 RESID 109 (D): C 176.203 176.203 175.986 0.217 RESID 109 (D): CA 52.134 52.134 52.889 -0.755 RESID 109 (D): CB 39.342 39.342 42.906 -3.564 RESID 109 (D): H 8.605 8.605 7.622 0.983 RESID 110 (D): N 116.197 116.197 120.618 -4.421 RESID 110 (D): HA 4.222 4.222 4.551 -0.329 RESID 110 (D): C 175.951 175.951 176.457 -0.506 RESID 110 (D): CA 55.198 55.198 54.692 0.506 RESID 110 (D): CB 38.630 38.630 39.240 -0.610 RESID 110 (D): H 9.087 9.087 8.725 0.362 RESID 111 (G): N 103.841 103.841 108.338 -4.497 RESID 111 (G): C 173.924 173.924 174.859 -0.935 RESID 111 (G): CA 45.163 45.163 45.766 -0.603 RESID 111 (G): H 8.930 8.930 8.064 0.866 RESID 112 (Q): N 121.626 121.626 118.435 3.191 RESID 112 (Q): HA 4.070 4.070 4.132 -0.062 RESID 112 (Q): C 176.431 176.431 175.750 0.681 RESID 112 (Q): CA 58.273 58.273 58.651 -0.379 RESID 112 (Q): CB 27.693 27.693 29.363 -1.670 RESID 112 (Q): H 7.351 7.351 8.402 -1.051 RESID 113 (T): N 112.322 112.322 109.957 2.365 RESID 113 (T): HA 5.331 5.331 5.032 0.299 RESID 113 (T): C 174.452 174.452 173.062 1.390 RESID 113 (T): CA 59.739 59.739 60.050 -0.311 RESID 113 (T): CB 71.773 71.773 70.394 1.379 RESID 113 (T): H 10.053 10.053 7.563 2.490 RESID 114 (L): N 122.083 122.083 128.490 -6.407 RESID 114 (L): HA 4.581 4.581 4.628 -0.047 RESID 114 (L): C 175.113 175.113 173.904 1.209 RESID 114 (L): CA 52.905 52.905 53.776 -0.871 RESID 114 (L): CB 47.033 47.033 44.949 2.084 RESID 114 (L): H 8.978 8.978 9.012 -0.034 RESID 115 (N): N 118.846 118.846 122.066 -3.220 RESID 115 (N): HA 5.770 5.770 5.628 0.142 RESID 115 (N): C 174.788 174.788 174.412 0.376 RESID 115 (N): CA 52.342 52.342 51.148 1.194 RESID 115 (N): CB 43.414 43.414 42.023 1.391 RESID 115 (N): H 8.837 8.837 7.875 0.962 RESID 116 (G): N 109.661 109.661 105.832 3.829 RESID 116 (G): C 172.452 172.452 172.872 -0.420 RESID 116 (G): CA 46.471 46.471 46.041 0.430 RESID 116 (G): H 8.625 8.625 8.596 0.029 RESID 117 (T): N 120.009 120.009 114.320 5.689 RESID 117 (T): HA 5.556 5.556 5.428 0.128 RESID 117 (T): C 171.619 171.619 173.096 -1.477 RESID 117 (T): CA 59.373 59.373 60.301 -0.928 RESID 117 (T): CB 72.777 72.777 72.910 -0.133 RESID 117 (T): H 8.911 8.911 8.959 -0.048 RESID 118 (M): N 115.550 115.550 117.233 -1.683 RESID 118 (M): HA 4.889 4.889 4.918 -0.029 RESID 118 (M): C 172.707 172.707 173.550 -0.843 RESID 118 (M): CA 54.714 54.714 54.946 -0.232 RESID 118 (M): CB 33.663 33.663 36.448 -2.785 RESID 118 (M): H 9.159 9.159 9.335 -0.176 RESID 119 (T): N 113.716 113.716 116.782 -3.066 RESID 119 (T): HA 4.682 4.682 5.151 -0.469 RESID 119 (T): C 173.952 173.952 173.527 0.425 RESID 119 (T): CA 61.395 61.395 61.449 -0.054 RESID 119 (T): CB 71.746 71.746 71.548 0.198 RESID 119 (T): H 8.685 8.685 8.712 -0.027 RESID 120 (Y): N 129.153 129.153 125.123 4.030 RESID 120 (Y): HA 4.800 4.800 4.741 0.059 RESID 120 (Y): C 175.214 175.214 177.494 -2.280 RESID 120 (Y): CA 58.877 58.877 58.794 0.083 RESID 120 (Y): CB 40.502 40.502 39.453 1.049 RESID 120 (Y): H 10.107 10.107 8.123 1.984 RESID 121 (A): N 119.947 119.947 125.269 -5.322 RESID 121 (A): HA 4.004 4.004 4.147 -0.143 RESID 121 (A): C 178.456 178.456 177.311 1.145 RESID 121 (A): CA 53.956 53.956 54.364 -0.408 RESID 121 (A): CB 18.710 18.710 18.869 -0.159 RESID 121 (A): H 8.704 8.704 8.817 -0.113 RESID 122 (G): N 111.186 111.186 104.128 7.058 RESID 122 (G): C 173.949 173.949 173.951 -0.002 RESID 122 (G): CA 45.002 45.002 45.148 -0.146 RESID 122 (G): H 8.792 8.792 8.427 0.365 RESID 123 (E): N 120.099 120.099 121.276 -1.177 RESID 123 (E): HA 4.705 4.705 4.642 0.063 RESID 123 (E): C 175.912 175.912 176.707 -0.795 RESID 123 (E): CA 54.414 54.414 56.004 -1.590 RESID 123 (E): CB 32.784 32.784 31.390 1.394 RESID 123 (E): H 8.072 8.072 7.783 0.289 RESID 124 (G): N 105.303 105.303 108.173 -2.870 RESID 124 (G): CA 43.802 43.802 44.291 -0.489 RESID 124 (G): H 7.939 7.939 7.561 0.378 RESID 125 (P): HA 4.935 4.935 4.881 0.054 RESID 125 (P): C 177.788 177.788 176.133 1.655 RESID 125 (P): CA 63.131 63.131 63.051 0.080 RESID 125 (P): CB 31.859 31.859 31.090 0.769 RESID 126 (I): N 117.387 117.387 119.713 -2.326 RESID 126 (I): HA 4.899 4.899 4.598 0.301 RESID 126 (I): C 175.625 175.625 174.657 0.968 RESID 126 (I): CA 59.453 59.453 58.758 0.695 RESID 126 (I): CB 42.548 42.548 41.472 1.076 RESID 126 (I): H 9.599 9.599 8.742 0.857 RESID 127 (G): N 106.753 106.753 107.918 -1.165 RESID 127 (G): C 173.627 173.627 172.658 0.969 RESID 127 (G): CA 46.283 46.283 44.411 1.872 RESID 127 (G): H 8.840 8.840 8.476 0.364 RESID 128 (F): N 124.826 124.826 125.203 -0.377 RESID 128 (F): HA 4.944 4.944 5.547 -0.603 RESID 128 (F): C 173.087 173.087 173.113 -0.026 RESID 128 (F): CA 57.009 57.009 55.589 1.420 RESID 128 (F): CB 43.160 43.160 43.423 -0.264 RESID 128 (F): H 8.924 8.924 8.822 0.102 RESID 129 (K): N 131.518 131.518 127.826 3.692 RESID 129 (K): HA 4.883 4.883 4.670 0.213 RESID 129 (K): C 173.863 173.863 173.758 0.105 RESID 129 (K): CA 55.735 55.735 54.473 1.262 RESID 129 (K): CB 34.721 34.721 35.892 -1.171 RESID 129 (K): H 8.201 8.201 9.087 -0.886 RESID 130 (G): N 114.030 114.030 112.641 1.389 RESID 130 (G): C 171.951 171.951 172.002 -0.051 RESID 130 (G): CA 43.787 43.787 44.413 -0.626 RESID 130 (G): H 9.325 9.325 8.677 0.648 RESID 131 (T): N 120.583 120.583 120.308 0.275 RESID 131 (T): HA 4.939 4.939 5.124 -0.185 RESID 131 (T): C 173.118 173.118 173.701 -0.583 RESID 131 (T): CA 61.266 61.266 61.269 -0.003 RESID 131 (T): CB 70.392 70.392 71.809 -1.417 RESID 131 (T): H 8.916 8.916 7.986 0.930 RESID 132 (L): N 130.774 130.774 130.039 0.735 RESID 132 (L): HA 3.500 3.500 4.057 -0.557 RESID 132 (L): C 176.574 176.574 176.054 0.520 RESID 132 (L): CA 56.187 56.187 55.284 0.903 RESID 132 (L): CB 42.447 42.447 42.812 -0.365 RESID 132 (L): H 8.527 8.527 8.575 -0.048 N HA C CA CB H RESID 4 (Y): -3.673 0.085 0.792 0.105 -0.248 -0.439 RESID 5 (N): 0.386 0.330 0.982 -0.985 -0.914 -0.174 RESID 6 (V): 5.025 0.045 0.302 -0.304 0.105 0.872 RESID 7 (E): -2.440 -0.198 -0.552 -1.002 1.172 -0.441 RESID 8 (N): -6.084 0.132 -0.908 -0.937 2.555 -0.191 RESID 9 (Q): -1.285 -0.692 -1.009 0.219 -0.792 -1.803 RESID 10 (W): 0.178 0.402 -2.134 -2.551 -1.138 -0.760 RESID 11 (G): -2.753 ----- 0.074 -0.307 ----- -0.478 RESID 12 (G): 0.613 ----- 0.161 -1.166 ----- 0.192 RESID 13 (S): -2.784 -0.404 1.653 3.207 -2.393 0.933 RESID 14 (S): -0.975 0.383 0.147 -1.439 1.145 -0.245 RESID 15 (A): 3.799 -0.147 ----- -0.066 -1.752 -0.290 RESID 16 (P): ----- -0.044 -0.303 0.398 -0.368 ----- RESID 17 (W): -0.658 -0.535 -0.437 -0.267 -1.070 0.093 RESID 18 (N): -1.601 -0.089 0.654 -0.616 1.678 -0.318 RESID 19 (E): -0.957 -0.978 0.367 3.182 -1.488 0.180 RESID 20 (G): 0.126 ----- 1.705 -0.472 ----- 0.178 RESID 21 (G): 2.856 ----- -0.263 -1.294 ----- 0.376 RESID 22 (Q): 0.387 0.818 1.819 0.072 -1.277 0.038 RESID 23 (W): 4.660 0.109 ----- 0.556 -0.752 0.446 RESID 24 (E): 1.759 0.021 -1.136 0.566 -1.931 0.698 RESID 25 (I): -3.562 0.241 1.284 -0.375 0.360 -0.254 RESID 26 (G): -1.889 ----- -3.402 -0.834 ----- -4.435 RESID 27 (S): -2.580 0.720 -2.105 -4.118 1.407 -0.377 RESID 28 (R): -0.683 0.580 -1.183 -3.216 1.369 -0.952 RESID 29 (S): 8.100 -0.069 0.545 0.186 1.148 0.114 RESID 30 (D): -2.812 0.084 -0.747 -2.571 -0.647 0.320 RESID 31 (Q): 0.522 0.017 -0.728 -0.128 1.957 -0.645 RESID 32 (N): 0.525 0.191 0.251 -1.296 -0.473 0.094 RESID 33 (V): 0.706 -0.329 -1.375 1.147 0.440 -0.028 RESID 34 (V): -8.236 0.270 0.313 -2.061 0.258 -0.103 RESID 35 (A): 0.484 -0.427 0.881 2.796 -0.852 -0.168 RESID 36 (I): -3.068 -0.313 -0.768 1.337 1.007 -0.860 RESID 37 (N): -0.599 -0.254 0.847 0.025 -2.156 -0.275 RESID 38 (V): -2.432 0.260 1.412 -1.742 0.280 0.174 RESID 39 (E): -4.161 -0.305 -0.950 0.964 -1.032 -0.504 RESID 40 (S): -5.173 0.150 0.464 -1.331 2.156 -0.186 RESID 41 (G): 8.878 ----- -0.269 -0.565 ----- 1.126 RESID 42 (D): 2.412 -0.074 0.228 -1.074 -3.887 0.994 RESID 43 (D): -4.312 -0.267 -0.560 0.927 0.021 0.388 RESID 44 (G): -4.631 ----- -1.534 -0.608 ----- 0.882 RESID 45 (Q): 3.440 -0.185 0.845 -0.022 -1.129 -1.355 RESID 46 (T): 1.983 0.124 0.920 -0.600 2.269 2.455 RESID 47 (L): -6.954 0.165 0.632 -0.977 3.469 -0.368 RESID 48 (N): -3.698 -0.165 -0.387 0.646 0.926 -0.143 RESID 49 (G): -0.312 ----- 0.028 0.257 ----- -0.278 RESID 50 (T): 1.826 0.014 -1.708 -2.445 0.848 -0.063 RESID 51 (M): -9.607 -0.121 -2.277 -0.089 -2.228 -0.138 RESID 52 (T): -3.256 -0.159 0.298 -0.229 0.985 -0.057 RESID 53 (Y): 3.026 -0.103 -1.168 1.171 0.225 1.396 RESID 54 (A): -3.806 -0.175 0.277 0.516 0.902 0.114 RESID 55 (G): -1.163 ----- -0.264 -0.118 ----- 0.141 RESID 56 (E): -0.063 -0.013 -0.612 -0.675 0.591 0.135 RESID 57 (G): -3.391 ----- ----- 0.134 ----- -0.369 RESID 58 (P): ----- 0.001 1.315 0.076 -0.487 ----- RESID 59 (I): -0.839 0.231 0.401 0.526 0.464 0.644 RESID 60 (G): -1.296 ----- 1.213 1.849 ----- 0.438 RESID 61 (F): -1.295 -0.218 -0.265 0.476 -0.001 -0.419 RESID 62 (R): 1.621 -0.009 -0.485 0.840 -1.374 -0.047 RESID 63 (A): -6.123 0.007 0.542 -0.171 1.812 -0.200 RESID 64 (T): -1.319 -0.229 -0.653 -0.013 -0.280 -0.200 RESID 65 (L): -0.231 -0.455 -0.078 1.108 -0.001 -0.120 RESID 66 (L): 0.479 0.248 -0.243 -1.787 0.104 0.239 RESID 67 (G): 0.774 ----- -0.820 -1.525 ----- -1.520 RESID 68 (N): 2.901 -0.424 -0.680 3.225 -1.187 0.962 RESID 69 (N): -2.787 -0.106 -2.421 0.859 0.498 0.031 RESID 70 (S): -0.562 -0.024 0.739 -0.219 -1.422 0.330 RESID 71 (Y): -1.797 -0.135 ----- 0.396 0.422 -0.285 RESID 72 (E): -1.016 0.209 0.435 -0.754 -0.502 -0.451 RESID 73 (V): 0.227 -0.267 0.791 0.580 -0.442 -0.619 RESID 74 (E): -1.516 -0.092 -0.488 -0.446 1.856 0.072 RESID 75 (N): -5.966 0.330 -1.318 0.191 3.631 0.310 RESID 76 (Q): -1.492 -0.442 -1.085 -0.141 -0.483 -1.667 RESID 77 (W): 1.207 0.074 -0.145 -1.058 -0.834 0.112 RESID 78 (G): -0.602 ----- 0.227 -0.013 ----- -0.025 RESID 79 (G): 2.004 ----- 0.059 -0.736 ----- 0.806 RESID 80 (D): -4.570 -0.074 0.614 -0.348 -0.455 -0.531 RESID 81 (S): -1.285 0.115 -0.334 -1.115 -0.070 0.120 RESID 82 (A): 0.738 -0.044 ----- 0.048 -0.408 0.083 RESID 83 (P): ----- 0.095 0.063 0.210 -0.211 ----- RESID 84 (W): 2.477 -0.188 0.434 -0.080 -0.917 0.305 RESID 85 (H): -2.260 0.068 -0.022 -1.514 -0.915 0.132 RESID 86 (S): -0.303 0.122 0.741 1.310 0.245 0.406 RESID 87 (G): 1.697 ----- -0.091 -0.269 ----- 0.494 RESID 88 (G): -0.492 ----- -0.882 -0.201 ----- -0.067 RESID 89 (N): -3.099 0.083 0.342 -1.315 -1.748 -0.076 RESID 90 (W): 2.906 -0.060 -0.008 -0.992 -1.039 -0.122 RESID 91 (I): 1.407 0.569 0.318 -0.145 0.679 0.672 RESID 92 (L): -5.218 0.334 -0.848 -1.378 1.132 -0.348 RESID 93 (G): -3.451 ----- -2.120 -2.029 ----- -4.567 RESID 94 (S): -8.632 -0.085 0.673 -2.310 1.242 -1.082 RESID 95 (R): 3.168 0.005 -0.731 1.387 -0.466 1.421 RESID 96 (E): -3.465 0.229 0.276 -2.515 0.112 -0.291 RESID 97 (N): 1.564 -0.272 0.089 0.173 -0.254 0.337 RESID 98 (Q): -1.938 -0.158 -0.366 0.192 0.102 -0.058 RESID 99 (N): 0.107 0.127 0.075 0.634 0.063 0.125 RESID 100 (V): 3.991 -0.361 -0.918 1.619 0.757 0.687 RESID 101 (V): -3.798 0.207 0.736 -1.319 -0.305 -0.100 RESID 102 (A): 0.378 -0.420 1.096 2.275 -0.817 -0.091 RESID 103 (I): -3.097 -0.268 -0.594 1.371 0.624 -0.466 RESID 104 (N): -0.860 0.235 1.191 0.492 -1.274 -0.409 RESID 105 (V): -4.673 0.164 1.478 -2.357 -0.152 0.067 RESID 106 (E): -4.273 -0.218 0.044 0.170 -0.633 0.186 RESID 107 (S): -3.792 0.385 0.652 -0.742 1.321 0.237 RESID 108 (G): 3.970 ----- -0.387 -0.631 ----- 0.779 RESID 109 (D): 1.830 -0.116 0.217 -0.755 -3.564 0.983 RESID 110 (D): -4.421 -0.329 -0.506 0.506 -0.610 0.362 RESID 111 (G): -4.497 ----- -0.935 -0.603 ----- 0.866 RESID 112 (Q): 3.191 -0.062 0.681 -0.379 -1.670 -1.051 RESID 113 (T): 2.365 0.299 1.390 -0.311 1.379 2.490 RESID 114 (L): -6.407 -0.047 1.209 -0.871 2.084 -0.034 RESID 115 (N): -3.220 0.142 0.376 1.194 1.391 0.962 RESID 116 (G): 3.829 ----- -0.420 0.430 ----- 0.029 RESID 117 (T): 5.689 0.128 -1.477 -0.928 -0.133 -0.048 RESID 118 (M): -1.683 -0.029 -0.843 -0.232 -2.785 -0.176 RESID 119 (T): -3.066 -0.469 0.425 -0.054 0.198 -0.027 RESID 120 (Y): 4.030 0.059 -2.280 0.083 1.049 1.984 RESID 121 (A): -5.322 -0.143 1.145 -0.408 -0.159 -0.113 RESID 122 (G): 7.058 ----- -0.002 -0.146 ----- 0.365 RESID 123 (E): -1.177 0.063 -0.795 -1.590 1.394 0.289 RESID 124 (G): -2.870 ----- ----- -0.489 ----- 0.378 RESID 125 (P): ----- 0.054 1.655 0.080 0.769 ----- RESID 126 (I): -2.326 0.301 0.968 0.695 1.076 0.857 RESID 127 (G): -1.165 ----- 0.969 1.872 ----- 0.364 RESID 128 (F): -0.377 -0.603 -0.026 1.420 -0.264 0.102 RESID 129 (K): 3.692 0.213 0.105 1.262 -1.171 -0.886 RESID 130 (G): 1.389 ----- -0.051 -0.626 ----- 0.648 RESID 131 (T): 0.275 -0.185 -0.583 -0.003 -1.417 0.930 RESID 132 (L): 0.735 -0.557 0.520 0.903 -0.365 -0.048 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 126 Average Difference: 0.792 +/- 3.305 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 154 Average Difference: -0.006 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 124 Average Difference: 0.064 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 130 Average Difference: 0.173 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 106 Average Difference: 0.039 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.875 ppm Count: 126 Average Difference: -0.010 +/- 0.878 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 124.084 -0.882 RESID 3 (L): HA 5.157 5.157 4.991 0.166 RESID 3 (L): C 175.786 175.786 175.032 0.754 RESID 3 (L): CA 54.284 54.284 53.757 0.527 RESID 3 (L): CB 43.330 43.330 43.424 -0.094 RESID 3 (L): H 8.711 8.711 8.469 0.242 RESID 4 (Y): N 120.906 120.906 124.542 -3.636 RESID 4 (Y): HA 5.024 5.024 5.055 -0.031 RESID 4 (Y): C 175.953 175.953 175.117 0.836 RESID 4 (Y): CA 56.377 56.377 56.010 0.367 RESID 4 (Y): CB 41.655 41.655 41.987 -0.332 RESID 4 (Y): H 9.142 9.142 9.157 -0.015 RESID 5 (N): N 120.496 120.496 119.877 0.619 RESID 5 (N): HA 5.116 5.116 4.851 0.265 RESID 5 (N): C 174.953 174.953 173.804 1.149 RESID 5 (N): CA 52.947 52.947 53.789 -0.842 RESID 5 (N): CB 38.891 38.891 39.762 -0.871 RESID 5 (N): H 8.787 8.787 9.015 -0.228 RESID 6 (V): N 127.428 127.428 122.291 5.137 RESID 6 (V): HA 4.362 4.362 4.482 -0.120 RESID 6 (V): C 174.955 174.955 174.738 0.217 RESID 6 (V): CA 61.433 61.433 60.889 0.544 RESID 6 (V): CB 33.331 33.331 32.569 0.762 RESID 6 (V): H 8.806 8.806 7.812 0.994 RESID 7 (E): N 124.355 124.355 126.339 -1.984 RESID 7 (E): HA 4.982 4.982 5.208 -0.226 RESID 7 (E): C 174.551 174.551 174.965 -0.414 RESID 7 (E): CA 53.789 53.789 54.569 -0.780 RESID 7 (E): CB 34.567 34.567 33.410 1.157 RESID 7 (E): H 8.800 8.800 8.897 -0.097 RESID 8 (N): N 116.231 116.231 121.951 -5.720 RESID 8 (N): HA 6.041 6.041 5.872 0.169 RESID 8 (N): C 172.709 172.709 173.572 -0.863 RESID 8 (N): CA 51.617 51.617 52.327 -0.710 RESID 8 (N): CB 45.585 45.585 42.934 2.651 RESID 8 (N): H 9.320 9.320 9.258 0.062 RESID 9 (Q): N 120.762 120.762 123.506 -2.744 RESID 9 (Q): HA 4.174 4.174 4.346 -0.172 RESID 9 (Q): C 173.454 173.454 173.823 -0.369 RESID 9 (Q): CA 53.960 53.960 53.955 0.005 RESID 9 (Q): CB 30.691 30.691 31.140 -0.449 RESID 9 (Q): H 6.887 6.887 8.429 -1.542 RESID 10 (W): N 127.775 127.775 124.320 3.455 RESID 10 (W): HA 4.988 4.988 5.097 -0.109 RESID 10 (W): C 175.281 175.281 175.782 -0.501 RESID 10 (W): CA 56.293 56.293 56.480 -0.188 RESID 10 (W): CB 29.742 29.742 31.398 -1.656 RESID 10 (W): H 8.518 8.518 7.887 0.631 RESID 11 (G): N 107.838 107.838 109.859 -2.021 RESID 11 (G): C 174.733 174.733 173.962 0.771 RESID 11 (G): CA 44.836 44.836 44.948 -0.112 RESID 11 (G): H 8.461 8.461 8.812 -0.351 RESID 12 (G): N 109.696 109.696 107.541 2.155 RESID 12 (G): C 174.133 174.133 175.057 -0.924 RESID 12 (G): CA 43.789 43.789 44.343 -0.554 RESID 12 (G): H 8.138 8.138 7.656 0.482 RESID 13 (S): N 111.308 111.308 115.128 -3.820 RESID 13 (S): HA 4.092 4.092 4.107 -0.015 RESID 13 (S): C 175.622 175.622 175.251 0.371 RESID 13 (S): CA 60.494 60.494 60.782 -0.288 RESID 13 (S): CB 63.028 63.028 63.229 -0.201 RESID 13 (S): H 8.215 8.215 8.670 -0.455 RESID 14 (S): N 115.290 115.290 114.997 0.293 RESID 14 (S): HA 4.566 4.566 4.428 0.138 RESID 14 (S): C 173.532 173.532 173.474 0.058 RESID 14 (S): CA 57.317 57.317 58.976 -1.659 RESID 14 (S): CB 63.230 63.230 63.339 -0.109 RESID 14 (S): H 8.213 8.213 8.097 0.116 RESID 15 (A): N 126.470 126.470 124.362 2.108 RESID 15 (A): HA 4.403 4.403 4.564 -0.161 RESID 15 (A): CA 50.464 50.464 49.562 0.902 RESID 15 (A): CB 18.229 18.229 18.732 -0.503 RESID 15 (A): H 7.308 7.308 7.376 -0.068 RESID 16 (P): HA 4.409 4.409 4.340 0.069 RESID 16 (P): C 175.627 175.627 175.488 0.139 RESID 16 (P): CA 62.392 62.392 62.096 0.296 RESID 16 (P): CB 32.137 32.137 32.527 -0.390 RESID 17 (W): N 120.228 120.228 119.910 0.318 RESID 17 (W): HA 4.318 4.318 4.502 -0.184 RESID 17 (W): C 175.951 175.951 176.059 -0.108 RESID 17 (W): CA 56.915 56.915 57.131 -0.216 RESID 17 (W): CB 29.409 29.409 30.086 -0.677 RESID 17 (W): H 8.380 8.380 8.191 0.189 RESID 18 (N): N 120.663 120.663 121.988 -1.325 RESID 18 (N): HA 5.086 5.086 5.029 0.057 RESID 18 (N): C 174.793 174.793 173.900 0.893 RESID 18 (N): CA 51.601 51.601 52.441 -0.840 RESID 18 (N): CB 42.648 42.648 41.173 1.475 RESID 18 (N): H 9.094 9.094 8.750 0.344 RESID 19 (E): N 122.202 122.202 121.929 0.273 RESID 19 (E): HA 4.139 4.139 5.143 -1.004 RESID 19 (E): C 176.869 176.869 176.319 0.550 RESID 19 (E): CA 58.600 58.600 55.169 3.431 RESID 19 (E): CB 29.382 29.382 31.531 -2.149 RESID 19 (E): H 9.013 9.013 8.681 0.332 RESID 20 (G): N 112.893 112.893 111.808 1.085 RESID 20 (G): C 174.878 174.878 173.101 1.777 RESID 20 (G): CA 44.995 44.995 45.435 -0.440 RESID 20 (G): H 8.926 8.926 8.681 0.245 RESID 21 (G): N 110.354 110.354 107.293 3.061 RESID 21 (G): C 171.623 171.623 171.936 -0.313 RESID 21 (G): CA 44.398 44.398 45.522 -1.124 RESID 21 (G): H 8.258 8.258 7.930 0.328 RESID 22 (Q): N 117.541 117.541 117.471 0.070 RESID 22 (Q): HA 5.677 5.677 4.883 0.794 RESID 22 (Q): C 175.957 175.957 174.208 1.749 RESID 22 (Q): CA 54.944 54.944 54.864 0.080 RESID 22 (Q): CB 31.085 31.085 32.338 -1.253 RESID 22 (Q): H 8.564 8.564 8.560 0.004 RESID 23 (W): N 127.208 127.208 122.121 5.087 RESID 23 (W): HA 5.199 5.199 5.121 0.078 RESID 23 (W): CA 54.531 54.531 54.125 0.406 RESID 23 (W): CB 31.683 31.683 32.484 -0.801 RESID 23 (W): H 9.347 9.347 8.948 0.399 RESID 24 (E): N 123.504 123.504 122.130 1.374 RESID 24 (E): HA 5.508 5.508 4.854 0.654 RESID 24 (E): C 174.222 174.222 175.108 -0.886 RESID 24 (E): CA 55.591 55.591 55.381 0.210 RESID 24 (E): CB 30.615 30.615 31.888 -1.273 RESID 24 (E): H 9.296 9.296 8.599 0.697 RESID 25 (I): N 123.447 123.447 126.735 -3.288 RESID 25 (I): HA 3.436 3.436 3.518 -0.083 RESID 25 (I): C 175.790 175.790 174.895 0.895 RESID 25 (I): CA 59.627 59.627 60.044 -0.417 RESID 25 (I): CB 40.952 40.952 40.543 0.409 RESID 25 (I): H 8.635 8.635 8.515 0.120 RESID 26 (G): N 111.544 111.544 112.805 -1.261 RESID 26 (G): C 172.122 172.122 174.711 -2.589 RESID 26 (G): CA 44.078 44.078 45.381 -1.303 RESID 26 (G): H 3.381 3.381 6.744 -3.363 RESID 27 (S): N 112.279 112.279 112.567 -0.288 RESID 27 (S): HA 4.876 4.876 4.109 0.767 RESID 27 (S): C 174.113 174.113 173.564 0.549 RESID 27 (S): CA 56.954 56.954 59.344 -2.390 RESID 27 (S): CB 64.554 64.554 62.217 2.337 RESID 27 (S): H 8.212 8.212 8.235 -0.023 RESID 28 (R): N 120.872 120.872 119.078 1.794 RESID 28 (R): HA 4.763 4.763 4.569 0.194 RESID 28 (R): C 176.119 176.119 174.878 1.241 RESID 28 (R): CA 55.117 55.117 55.180 -0.063 RESID 28 (R): CB 31.830 31.830 33.416 -1.586 RESID 28 (R): H 7.849 7.849 7.714 0.135 RESID 29 (S): N 118.985 118.985 115.685 3.300 RESID 29 (S): HA 4.192 4.192 4.466 -0.274 RESID 29 (S): C 174.622 174.622 174.598 0.024 RESID 29 (S): CA 60.072 60.072 58.655 1.417 RESID 29 (S): CB 62.876 62.876 63.731 -0.855 RESID 29 (S): H 8.892 8.892 8.804 0.088 RESID 30 (D): N 117.632 117.632 120.824 -3.192 RESID 30 (D): HA 4.618 4.618 4.623 -0.005 RESID 30 (D): C 175.101 175.101 175.815 -0.714 RESID 30 (D): CA 53.052 53.052 55.295 -2.244 RESID 30 (D): CB 40.523 40.523 41.241 -0.718 RESID 30 (D): H 8.441 8.441 8.089 0.352 RESID 31 (Q): N 118.273 118.273 117.907 0.366 RESID 31 (Q): HA 4.485 4.485 4.608 -0.123 RESID 31 (Q): C 173.453 173.453 174.355 -0.902 RESID 31 (Q): CA 54.868 54.868 54.985 -0.117 RESID 31 (Q): CB 33.249 33.249 31.304 1.945 RESID 31 (Q): H 7.029 7.029 8.161 -1.132 RESID 32 (N): N 120.865 120.865 120.742 0.123 RESID 32 (N): HA 5.120 5.120 5.003 0.117 RESID 32 (N): C 175.198 175.198 174.755 0.443 RESID 32 (N): CA 51.869 51.869 52.635 -0.766 RESID 32 (N): CB 39.630 39.630 40.403 -0.773 RESID 32 (N): H 8.713 8.713 8.769 -0.056 RESID 33 (V): N 122.111 122.111 117.793 4.318 RESID 33 (V): HA 3.705 3.705 4.441 -0.736 RESID 33 (V): C 174.950 174.950 176.123 -1.173 RESID 33 (V): CA 63.847 63.847 61.925 1.922 RESID 33 (V): CB 32.350 32.350 32.429 -0.079 RESID 33 (V): H 8.542 8.542 8.317 0.225 RESID 34 (V): N 113.282 113.282 117.466 -4.184 RESID 34 (V): HA 4.645 4.645 4.523 0.122 RESID 34 (V): C 175.574 175.574 174.920 0.654 RESID 34 (V): CA 59.974 59.974 61.048 -1.074 RESID 34 (V): CB 33.029 33.029 33.476 -0.447 RESID 34 (V): H 8.744 8.744 8.602 0.142 RESID 35 (A): N 122.102 122.102 120.877 1.225 RESID 35 (A): HA 4.803 4.803 5.101 -0.298 RESID 35 (A): C 175.947 175.947 175.003 0.944 RESID 35 (A): CA 53.250 53.250 51.068 2.183 RESID 35 (A): CB 21.628 21.628 22.179 -0.551 RESID 35 (A): H 7.677 7.677 7.780 -0.103 RESID 36 (I): N 118.005 118.005 121.968 -3.963 RESID 36 (I): HA 4.028 4.028 4.261 -0.233 RESID 36 (I): C 173.116 173.116 173.600 -0.484 RESID 36 (I): CA 62.182 62.182 61.120 1.062 RESID 36 (I): CB 42.485 42.485 41.631 0.854 RESID 36 (I): H 8.126 8.126 8.787 -0.661 RESID 37 (N): N 125.632 125.632 126.415 -0.783 RESID 37 (N): HA 5.681 5.681 5.940 -0.259 RESID 37 (N): C 174.854 174.854 173.474 1.380 RESID 37 (N): CA 52.530 52.530 52.143 0.387 RESID 37 (N): CB 38.853 38.853 41.376 -2.523 RESID 37 (N): H 8.577 8.577 8.750 -0.173 RESID 38 (V): N 114.223 114.223 118.122 -3.899 RESID 38 (V): HA 5.203 5.203 4.941 0.262 RESID 38 (V): C 174.854 174.854 173.084 1.770 RESID 38 (V): CA 57.980 57.980 59.733 -1.753 RESID 38 (V): CB 36.044 36.044 35.807 0.237 RESID 38 (V): H 8.874 8.874 8.866 0.008 RESID 39 (E): N 118.277 118.277 121.920 -3.643 RESID 39 (E): HA 5.082 5.082 5.302 -0.220 RESID 39 (E): C 174.548 174.548 175.678 -1.130 RESID 39 (E): CA 54.993 54.993 53.746 1.247 RESID 39 (E): CB 33.578 33.578 34.471 -0.893 RESID 39 (E): H 8.761 8.761 9.259 -0.498 RESID 40 (S): N 114.960 114.960 120.526 -5.566 RESID 40 (S): HA 5.265 5.265 5.019 0.245 RESID 40 (S): C 175.783 175.783 174.969 0.814 RESID 40 (S): CA 55.880 55.880 57.801 -1.921 RESID 40 (S): CB 65.911 65.911 63.792 2.119 RESID 40 (S): H 8.500 8.500 8.588 -0.088 RESID 41 (G): N 117.567 117.567 108.648 8.919 RESID 41 (G): C 174.119 174.119 173.948 0.171 RESID 41 (G): CA 44.688 44.688 45.393 -0.705 RESID 41 (G): H 9.533 9.533 8.593 0.940 RESID 42 (D): N 122.141 122.141 121.629 0.512 RESID 42 (D): HA 4.800 4.800 4.932 -0.132 RESID 42 (D): C 176.121 176.121 175.325 0.796 RESID 42 (D): CA 52.146 52.146 53.000 -0.854 RESID 42 (D): CB 39.354 39.354 41.486 -2.132 RESID 42 (D): H 8.644 8.644 7.998 0.646 RESID 43 (D): N 116.025 116.025 124.934 -8.909 RESID 43 (D): HA 4.229 4.229 4.337 -0.107 RESID 43 (D): C 176.018 176.018 176.186 -0.168 RESID 43 (D): CA 55.249 55.249 55.211 0.038 RESID 43 (D): CB 38.559 38.559 39.780 -1.221 RESID 43 (D): H 9.111 9.111 9.088 0.023 RESID 44 (G): N 104.263 104.263 102.512 1.751 RESID 44 (G): C 173.922 173.922 175.888 -1.966 RESID 44 (G): CA 45.301 45.301 45.885 -0.584 RESID 44 (G): H 9.063 9.063 8.778 0.285 RESID 45 (Q): N 121.691 121.691 119.607 2.084 RESID 45 (Q): HA 4.086 4.086 4.281 -0.195 RESID 45 (Q): C 176.284 176.284 176.027 0.257 RESID 45 (Q): CA 58.118 58.118 57.406 0.712 RESID 45 (Q): CB 27.674 27.674 29.368 -1.694 RESID 45 (Q): H 7.356 7.356 8.551 -1.195 RESID 46 (T): N 111.843 111.843 110.106 1.737 RESID 46 (T): HA 5.355 5.355 5.434 -0.079 RESID 46 (T): C 174.451 174.451 173.456 0.995 RESID 46 (T): CA 59.644 59.644 60.129 -0.485 RESID 46 (T): CB 72.714 72.714 71.779 0.935 RESID 46 (T): H 10.123 10.123 7.492 2.631 RESID 47 (L): N 119.302 119.302 124.035 -4.733 RESID 47 (L): HA 4.807 4.807 4.835 -0.028 RESID 47 (L): C 175.487 175.487 175.044 0.443 RESID 47 (L): CA 53.070 53.070 53.971 -0.901 RESID 47 (L): CB 48.003 48.003 45.201 2.802 RESID 47 (L): H 8.364 8.364 8.959 -0.595 RESID 48 (N): N 116.844 116.844 120.494 -3.650 RESID 48 (N): HA 5.729 5.729 5.995 -0.266 RESID 48 (N): C 174.460 174.460 174.971 -0.511 RESID 48 (N): CA 52.739 52.739 51.681 1.058 RESID 48 (N): CB 43.413 43.413 42.746 0.667 RESID 48 (N): H 8.748 8.748 9.009 -0.261 RESID 49 (G): N 109.417 109.417 109.627 -0.210 RESID 49 (G): C 172.126 172.126 172.243 -0.117 RESID 49 (G): CA 46.491 46.491 46.218 0.273 RESID 49 (G): H 8.744 8.744 9.061 -0.317 RESID 50 (T): N 119.162 119.162 117.448 1.714 RESID 50 (T): HA 5.556 5.556 5.422 0.134 RESID 50 (T): C 171.790 171.790 172.702 -0.912 RESID 50 (T): CA 59.371 59.371 61.729 -2.358 RESID 50 (T): CB 72.799 72.799 71.977 0.822 RESID 50 (T): H 8.799 8.799 8.961 -0.162 RESID 51 (M): N 115.232 115.232 126.347 -11.115 RESID 51 (M): HA 4.886 4.886 4.995 -0.109 RESID 51 (M): C 172.708 172.708 173.709 -1.001 RESID 51 (M): CA 54.722 54.722 53.623 1.099 RESID 51 (M): CB 34.557 34.557 37.300 -2.743 RESID 51 (M): H 9.062 9.062 9.247 -0.185 RESID 52 (T): N 113.697 113.697 122.026 -8.329 RESID 52 (T): HA 4.682 4.682 4.736 -0.054 RESID 52 (T): C 173.952 173.952 173.492 0.460 RESID 52 (T): CA 61.395 61.395 61.333 0.062 RESID 52 (T): CB 71.734 71.734 71.286 0.448 RESID 52 (T): H 8.685 8.685 8.817 -0.132 RESID 53 (Y): N 129.086 129.086 125.146 3.940 RESID 53 (Y): HA 4.800 4.800 4.571 0.229 RESID 53 (Y): C 175.214 175.214 176.490 -1.276 RESID 53 (Y): CA 58.881 58.881 58.421 0.460 RESID 53 (Y): CB 40.512 40.512 39.397 1.115 RESID 53 (Y): H 10.112 10.112 8.904 1.208 RESID 54 (A): N 119.947 119.947 123.567 -3.620 RESID 54 (A): HA 4.002 4.002 4.244 -0.242 RESID 54 (A): C 178.285 178.285 177.698 0.587 RESID 54 (A): CA 53.971 53.971 53.235 0.736 RESID 54 (A): CB 18.717 18.717 17.709 1.008 RESID 54 (A): H 8.704 8.704 8.315 0.389 RESID 55 (G): N 110.940 110.940 112.061 -1.121 RESID 55 (G): C 173.903 173.903 174.524 -0.621 RESID 55 (G): CA 45.016 45.016 45.231 -0.215 RESID 55 (G): H 8.745 8.745 8.376 0.369 RESID 56 (E): N 120.073 120.073 120.792 -0.719 RESID 56 (E): HA 4.709 4.709 4.717 -0.008 RESID 56 (E): C 175.906 175.906 176.541 -0.635 RESID 56 (E): CA 54.423 54.423 55.074 -0.651 RESID 56 (E): CB 32.824 32.824 31.683 1.141 RESID 56 (E): H 8.039 8.039 7.754 0.285 RESID 57 (G): N 105.298 105.298 108.408 -3.110 RESID 57 (G): CA 43.802 43.802 43.654 0.148 RESID 57 (G): H 7.937 7.937 8.308 -0.371 RESID 58 (P): HA 4.934 4.934 4.640 0.294 RESID 58 (P): C 177.785 177.785 176.493 1.292 RESID 58 (P): CA 63.132 63.132 63.178 -0.046 RESID 58 (P): CB 31.840 31.840 32.377 -0.537 RESID 59 (I): N 117.386 117.386 117.823 -0.437 RESID 59 (I): HA 4.988 4.988 4.686 0.302 RESID 59 (I): C 175.688 175.688 175.095 0.593 RESID 59 (I): CA 59.543 59.543 59.152 0.391 RESID 59 (I): CB 42.288 42.288 41.593 0.695 RESID 59 (I): H 9.600 9.600 8.964 0.636 RESID 60 (G): N 107.164 107.164 107.895 -0.731 RESID 60 (G): C 173.787 173.787 172.554 1.233 RESID 60 (G): CA 46.235 46.235 44.531 1.704 RESID 60 (G): H 8.957 8.957 8.605 0.352 RESID 61 (F): N 124.597 124.597 126.139 -1.542 RESID 61 (F): HA 5.223 5.223 5.643 -0.420 RESID 61 (F): C 173.126 173.126 173.510 -0.384 RESID 61 (F): CA 56.861 56.861 56.192 0.669 RESID 61 (F): CB 43.217 43.217 43.460 -0.243 RESID 61 (F): H 8.788 8.788 9.195 -0.407 RESID 62 (R): N 129.706 129.706 127.408 2.298 RESID 62 (R): HA 5.132 5.132 5.475 -0.343 RESID 62 (R): C 172.456 172.456 173.054 -0.598 RESID 62 (R): CA 54.954 54.954 54.048 0.906 RESID 62 (R): CB 32.870 32.870 34.428 -1.558 RESID 62 (R): H 8.405 8.405 7.983 0.422 RESID 63 (A): N 122.744 122.744 128.662 -5.918 RESID 63 (A): HA 5.345 5.345 5.336 0.009 RESID 63 (A): C 176.120 176.120 175.547 0.573 RESID 63 (A): CA 49.919 49.919 50.103 -0.184 RESID 63 (A): CB 24.773 24.773 23.012 1.761 RESID 63 (A): H 8.628 8.628 8.768 -0.140 RESID 64 (T): N 116.855 116.855 117.474 -0.619 RESID 64 (T): HA 4.848 4.848 5.170 -0.322 RESID 64 (T): C 172.957 172.957 173.363 -0.406 RESID 64 (T): CA 61.211 61.211 61.121 0.090 RESID 64 (T): CB 71.064 71.064 71.832 -0.768 RESID 64 (T): H 8.315 8.315 8.762 -0.447 RESID 65 (L): N 129.360 129.360 129.529 -0.169 RESID 65 (L): HA 3.362 3.362 4.003 -0.641 RESID 65 (L): C 176.459 176.459 176.103 0.356 RESID 65 (L): CA 55.687 55.687 54.333 1.354 RESID 65 (L): CB 41.711 41.711 41.279 0.432 RESID 65 (L): H 8.877 8.877 8.985 -0.108 RESID 66 (L): N 128.683 128.683 128.209 0.474 RESID 66 (L): HA 4.376 4.376 4.432 -0.056 RESID 66 (L): C 177.621 177.621 176.590 1.031 RESID 66 (L): CA 54.700 54.700 55.432 -0.732 RESID 66 (L): CB 42.302 42.302 42.785 -0.483 RESID 66 (L): H 9.320 9.320 8.871 0.449 RESID 67 (G): N 105.361 105.361 102.863 2.498 RESID 67 (G): C 173.618 173.618 172.772 0.846 RESID 67 (G): CA 43.367 43.367 44.675 -1.308 RESID 67 (G): H 6.639 6.639 7.216 -0.577 RESID 68 (N): N 121.848 121.848 118.152 3.696 RESID 68 (N): HA 4.331 4.331 4.226 0.105 RESID 68 (N): C 174.316 174.316 174.647 -0.331 RESID 68 (N): CA 54.552 54.552 55.722 -1.171 RESID 68 (N): CB 37.165 37.165 37.993 -0.828 RESID 68 (N): H 9.236 9.236 8.680 0.556 RESID 69 (N): N 109.509 109.509 117.358 -7.849 RESID 69 (N): HA 4.080 4.080 5.008 -0.928 RESID 69 (N): C 171.456 171.456 173.630 -2.174 RESID 69 (N): CA 55.750 55.750 52.962 2.788 RESID 69 (N): CB 37.306 37.306 40.300 -2.994 RESID 69 (N): H 8.651 8.651 8.200 0.451 RESID 70 (S): N 113.479 113.479 117.053 -3.574 RESID 70 (S): HA 5.437 5.437 5.094 0.343 RESID 70 (S): C 173.750 173.750 172.909 0.841 RESID 70 (S): CA 57.139 57.139 57.705 -0.565 RESID 70 (S): CB 63.818 63.818 64.100 -0.283 RESID 70 (S): H 7.693 7.693 8.310 -0.617 RESID 71 (Y): N 123.132 123.132 127.222 -4.090 RESID 71 (Y): HA 5.143 5.143 5.316 -0.173 RESID 71 (Y): CA 56.648 56.648 56.292 0.356 RESID 71 (Y): CB 42.445 42.445 42.044 0.401 RESID 71 (Y): H 9.326 9.326 9.623 -0.297 RESID 72 (E): N 122.396 122.396 123.167 -0.771 RESID 72 (E): HA 4.806 4.806 4.891 -0.085 RESID 72 (E): C 175.698 175.698 175.145 0.553 RESID 72 (E): CA 55.167 55.167 55.231 -0.064 RESID 72 (E): CB 30.184 30.184 31.811 -1.627 RESID 72 (E): H 8.624 8.624 9.136 -0.512 RESID 73 (V): N 128.513 128.513 127.466 1.047 RESID 73 (V): HA 4.199 4.199 4.260 -0.061 RESID 73 (V): C 175.369 175.369 174.506 0.863 RESID 73 (V): CA 61.480 61.480 60.707 0.773 RESID 73 (V): CB 33.333 33.333 32.382 0.951 RESID 73 (V): H 8.564 8.564 9.088 -0.524 RESID 74 (E): N 124.842 124.842 126.981 -2.139 RESID 74 (E): HA 5.087 5.087 4.900 0.187 RESID 74 (E): C 174.415 174.415 174.944 -0.529 RESID 74 (E): CA 54.337 54.337 54.934 -0.597 RESID 74 (E): CB 35.157 35.157 32.761 2.396 RESID 74 (E): H 9.011 9.011 8.901 0.110 RESID 75 (N): N 116.136 116.136 122.516 -6.380 RESID 75 (N): HA 6.139 6.139 5.471 0.668 RESID 75 (N): C 172.703 172.703 173.741 -1.038 RESID 75 (N): CA 51.825 51.825 51.758 0.067 RESID 75 (N): CB 45.896 45.896 42.474 3.422 RESID 75 (N): H 9.424 9.424 9.008 0.416 RESID 76 (Q): N 120.762 120.762 121.656 -0.894 RESID 76 (Q): HA 4.040 4.040 4.479 -0.439 RESID 76 (Q): C 173.113 173.113 173.970 -0.857 RESID 76 (Q): CA 54.223 54.223 54.377 -0.154 RESID 76 (Q): CB 30.348 30.348 31.020 -0.672 RESID 76 (Q): H 7.106 7.106 8.821 -1.715 RESID 77 (W): N 125.598 125.598 124.189 1.409 RESID 77 (W): HA 5.152 5.152 5.104 0.048 RESID 77 (W): C 175.502 175.502 175.923 -0.421 RESID 77 (W): CA 55.764 55.764 56.614 -0.850 RESID 77 (W): CB 29.999 29.999 30.964 -0.965 RESID 77 (W): H 8.181 8.181 8.086 0.095 RESID 78 (G): N 107.901 107.901 107.549 0.352 RESID 78 (G): C 174.611 174.611 174.803 -0.192 RESID 78 (G): CA 44.902 44.902 44.739 0.163 RESID 78 (G): H 8.778 8.778 8.600 0.178 RESID 79 (G): N 109.844 109.844 107.908 1.936 RESID 79 (G): C 173.782 173.782 173.950 -0.168 RESID 79 (G): CA 43.793 43.793 44.607 -0.814 RESID 79 (G): H 8.198 8.198 7.759 0.439 RESID 80 (D): N 115.837 115.837 119.242 -3.405 RESID 80 (D): HA 4.241 4.241 4.365 -0.124 RESID 80 (D): C 177.285 177.285 176.207 1.078 RESID 80 (D): CA 56.183 56.183 55.248 0.935 RESID 80 (D): CB 40.523 40.523 40.897 -0.374 RESID 80 (D): H 8.132 8.132 8.543 -0.411 RESID 81 (S): N 112.690 112.690 115.241 -2.551 RESID 81 (S): HA 4.513 4.513 4.321 0.192 RESID 81 (S): C 173.684 173.684 173.990 -0.306 RESID 81 (S): CA 57.232 57.232 58.347 -1.115 RESID 81 (S): CB 63.170 63.170 63.077 0.093 RESID 81 (S): H 8.179 8.179 8.080 0.099 RESID 82 (A): N 126.310 126.310 125.694 0.616 RESID 82 (A): HA 4.403 4.403 4.524 -0.121 RESID 82 (A): CA 50.466 50.466 49.805 0.661 RESID 82 (A): CB 18.198 18.198 18.476 -0.278 RESID 82 (A): H 7.274 7.274 7.151 0.123 RESID 83 (P): HA 4.373 4.373 4.228 0.145 RESID 83 (P): C 175.378 175.378 175.297 0.081 RESID 83 (P): CA 62.327 62.327 62.213 0.114 RESID 83 (P): CB 32.164 32.164 32.517 -0.353 RESID 84 (W): N 120.106 120.106 117.133 2.973 RESID 84 (W): HA 4.271 4.271 4.373 -0.102 RESID 84 (W): C 176.358 176.358 176.016 0.342 RESID 84 (W): CA 56.946 56.946 56.971 -0.025 RESID 84 (W): CB 29.716 29.716 30.804 -1.088 RESID 84 (W): H 8.329 8.329 7.974 0.355 RESID 85 (H): N 118.543 118.543 120.184 -1.641 RESID 85 (H): HA 4.918 4.918 4.855 0.063 RESID 85 (H): C 174.950 174.950 174.838 0.112 RESID 85 (H): CA 53.469 53.469 54.922 -1.453 RESID 85 (H): CB 31.673 31.673 33.058 -1.385 RESID 85 (H): H 9.204 9.204 9.088 0.116 RESID 86 (S): N 117.803 117.803 116.785 1.018 RESID 86 (S): HA 4.412 4.412 4.235 0.177 RESID 86 (S): C 175.691 175.691 174.902 0.789 RESID 86 (S): CA 60.257 60.257 58.996 1.261 RESID 86 (S): CB 63.015 63.015 63.303 -0.288 RESID 86 (S): H 9.168 9.168 8.805 0.363 RESID 87 (G): N 115.773 115.773 110.308 5.465 RESID 87 (G): C 174.288 174.288 173.702 0.586 RESID 87 (G): CA 44.701 44.701 45.278 -0.577 RESID 87 (G): H 9.284 9.284 8.893 0.391 RESID 88 (G): N 109.162 109.162 108.497 0.665 RESID 88 (G): C 171.120 171.120 171.711 -0.591 RESID 88 (G): CA 44.594 44.594 45.003 -0.409 RESID 88 (G): H 8.054 8.054 8.057 -0.003 RESID 89 (N): N 117.048 117.048 120.067 -3.019 RESID 89 (N): HA 6.038 6.038 5.640 0.398 RESID 89 (N): C 175.287 175.287 174.350 0.937 RESID 89 (N): CA 51.865 51.865 52.227 -0.362 RESID 89 (N): CB 39.605 39.605 40.109 -0.505 RESID 89 (N): H 8.516 8.516 8.696 -0.180 RESID 90 (W): N 125.844 125.844 124.987 0.857 RESID 90 (W): HA 5.253 5.253 5.215 0.038 RESID 90 (W): C 175.278 175.278 175.433 -0.155 RESID 90 (W): CA 54.268 54.268 53.803 0.465 RESID 90 (W): CB 31.958 31.958 31.861 0.097 RESID 90 (W): H 9.282 9.282 9.354 -0.072 RESID 91 (I): N 123.134 123.134 121.176 1.958 RESID 91 (I): HA 5.446 5.446 5.039 0.407 RESID 91 (I): C 175.489 175.489 175.330 0.159 RESID 91 (I): CA 60.826 60.826 60.798 0.028 RESID 91 (I): CB 39.676 39.676 39.117 0.559 RESID 91 (I): H 9.318 9.318 8.635 0.683 RESID 92 (L): N 123.452 123.452 129.003 -5.551 RESID 92 (L): HA 3.942 3.942 3.547 0.395 RESID 92 (L): C 173.620 173.620 174.282 -0.662 RESID 92 (L): CA 52.256 52.256 53.540 -1.284 RESID 92 (L): CB 43.508 43.508 42.108 1.399 RESID 92 (L): H 8.463 8.463 8.900 -0.437 RESID 93 (G): N 103.987 103.987 108.247 -4.260 RESID 93 (G): C 172.284 172.284 174.130 -1.846 RESID 93 (G): CA 43.500 43.500 45.554 -2.054 RESID 93 (G): H 2.937 2.937 6.969 -4.032 RESID 94 (S): N 110.274 110.274 117.670 -7.396 RESID 94 (S): HA 4.711 4.711 4.844 -0.133 RESID 94 (S): C 174.784 174.784 175.220 -0.436 RESID 94 (S): CA 56.555 56.555 58.914 -2.359 RESID 94 (S): CB 65.051 65.051 64.695 0.356 RESID 94 (S): H 7.919 7.919 9.789 -1.870 RESID 95 (R): N 123.020 123.020 122.502 0.518 RESID 95 (R): HA 4.672 4.672 4.386 0.286 RESID 95 (R): C 176.120 176.120 177.240 -1.120 RESID 95 (R): CA 55.374 55.374 55.505 -0.131 RESID 95 (R): CB 31.848 31.848 30.980 0.868 RESID 95 (R): H 9.148 9.148 7.638 1.510 RESID 96 (E): N 120.357 120.357 124.340 -3.983 RESID 96 (E): HA 4.282 4.282 4.049 0.233 RESID 96 (E): C 176.278 176.278 176.240 0.038 RESID 96 (E): CA 56.530 56.530 58.990 -2.460 RESID 96 (E): CB 30.153 30.153 30.062 0.091 RESID 96 (E): H 8.610 8.610 8.890 -0.280 RESID 97 (N): N 117.678 117.678 115.616 2.062 RESID 97 (N): HA 4.612 4.612 4.905 -0.293 RESID 97 (N): C 173.949 173.949 174.523 -0.574 RESID 97 (N): CA 53.015 53.015 52.393 0.622 RESID 97 (N): CB 38.166 38.166 38.353 -0.187 RESID 97 (N): H 8.533 8.533 8.121 0.412 RESID 98 (Q): N 118.592 118.592 118.834 -0.242 RESID 98 (Q): HA 4.360 4.360 4.419 -0.059 RESID 98 (Q): C 173.116 173.116 173.536 -0.420 RESID 98 (Q): CA 55.628 55.628 55.648 -0.020 RESID 98 (Q): CB 30.869 30.869 31.916 -1.047 RESID 98 (Q): H 7.663 7.663 7.389 0.274 RESID 99 (N): N 122.855 122.855 120.551 2.304 RESID 99 (N): HA 5.135 5.135 5.152 -0.017 RESID 99 (N): C 175.287 175.287 175.453 -0.166 RESID 99 (N): CA 52.990 52.990 52.326 0.664 RESID 99 (N): CB 40.491 40.491 40.769 -0.278 RESID 99 (N): H 8.759 8.759 8.618 0.141 RESID 100 (V): N 121.385 121.385 116.673 4.712 RESID 100 (V): HA 3.748 3.748 3.871 -0.123 RESID 100 (V): C 174.956 174.956 175.651 -0.695 RESID 100 (V): CA 63.843 63.843 62.803 1.040 RESID 100 (V): CB 32.443 32.443 31.993 0.450 RESID 100 (V): H 8.717 8.717 7.946 0.771 RESID 101 (V): N 112.736 112.736 116.857 -4.121 RESID 101 (V): HA 4.645 4.645 4.490 0.155 RESID 101 (V): C 175.577 175.577 175.013 0.564 RESID 101 (V): CA 59.963 59.963 61.572 -1.609 RESID 101 (V): CB 33.041 33.041 34.076 -1.035 RESID 101 (V): H 8.802 8.802 8.739 0.063 RESID 102 (A): N 122.104 122.104 121.610 0.494 RESID 102 (A): HA 4.807 4.807 5.246 -0.439 RESID 102 (A): C 176.046 176.046 175.005 1.041 RESID 102 (A): CA 53.254 53.254 50.506 2.748 RESID 102 (A): CB 21.625 21.625 21.870 -0.245 RESID 102 (A): H 7.677 7.677 7.741 -0.064 RESID 103 (I): N 118.218 118.218 122.403 -4.185 RESID 103 (I): HA 4.027 4.027 4.421 -0.394 RESID 103 (I): C 173.118 173.118 173.894 -0.776 RESID 103 (I): CA 62.227 62.227 60.560 1.667 RESID 103 (I): CB 42.471 42.471 41.416 1.055 RESID 103 (I): H 8.102 8.102 8.571 -0.469 RESID 104 (N): N 125.938 125.938 126.760 -0.822 RESID 104 (N): HA 5.686 5.686 5.229 0.457 RESID 104 (N): C 174.870 174.870 173.576 1.294 RESID 104 (N): CA 52.553 52.553 52.479 0.074 RESID 104 (N): CB 38.852 38.852 40.440 -1.588 RESID 104 (N): H 8.668 8.668 9.066 -0.398 RESID 105 (V): N 114.631 114.631 119.776 -5.145 RESID 105 (V): HA 5.205 5.205 4.957 0.248 RESID 105 (V): C 174.788 174.788 173.322 1.466 RESID 105 (V): CA 57.979 57.979 60.330 -2.351 RESID 105 (V): CB 36.040 36.040 35.789 0.251 RESID 105 (V): H 8.933 8.933 8.858 0.075 RESID 106 (E): N 118.347 118.347 124.856 -6.509 RESID 106 (E): HA 5.080 5.080 5.252 -0.172 RESID 106 (E): C 174.777 174.777 174.711 0.066 RESID 106 (E): CA 54.967 54.967 55.011 -0.044 RESID 106 (E): CB 33.643 33.643 33.935 -0.292 RESID 106 (E): H 8.814 8.814 8.624 0.190 RESID 107 (S): N 115.335 115.335 119.578 -4.243 RESID 107 (S): HA 5.266 5.266 4.835 0.431 RESID 107 (S): C 175.787 175.787 174.645 1.142 RESID 107 (S): CA 55.888 55.888 56.518 -0.630 RESID 107 (S): CB 65.921 65.921 64.839 1.082 RESID 107 (S): H 8.576 8.576 8.402 0.174 RESID 108 (G): N 117.567 117.567 112.585 4.982 RESID 108 (G): C 173.959 173.959 174.582 -0.623 RESID 108 (G): CA 44.677 44.677 44.877 -0.200 RESID 108 (G): H 9.532 9.532 8.715 0.817 RESID 109 (D): N 122.108 122.108 121.543 0.565 RESID 109 (D): HA 4.801 4.801 4.790 0.011 RESID 109 (D): C 176.203 176.203 175.697 0.506 RESID 109 (D): CA 52.134 52.134 52.715 -0.581 RESID 109 (D): CB 39.342 39.342 42.569 -3.227 RESID 109 (D): H 8.605 8.605 7.596 1.009 RESID 110 (D): N 116.197 116.197 117.793 -1.596 RESID 110 (D): HA 4.222 4.222 4.558 -0.336 RESID 110 (D): C 175.951 175.951 176.248 -0.297 RESID 110 (D): CA 55.198 55.198 53.780 1.418 RESID 110 (D): CB 38.630 38.630 40.700 -2.070 RESID 110 (D): H 9.087 9.087 8.553 0.534 RESID 111 (G): N 103.841 103.841 106.919 -3.078 RESID 111 (G): C 173.924 173.924 174.696 -0.772 RESID 111 (G): CA 45.163 45.163 45.121 0.042 RESID 111 (G): H 8.930 8.930 8.387 0.543 RESID 112 (Q): N 121.626 121.626 119.817 1.809 RESID 112 (Q): HA 4.070 4.070 4.186 -0.116 RESID 112 (Q): C 176.431 176.431 175.181 1.250 RESID 112 (Q): CA 58.273 58.273 58.372 -0.099 RESID 112 (Q): CB 27.693 27.693 29.358 -1.665 RESID 112 (Q): H 7.351 7.351 8.406 -1.055 RESID 113 (T): N 112.322 112.322 106.913 5.409 RESID 113 (T): HA 5.331 5.331 5.077 0.254 RESID 113 (T): C 174.452 174.452 172.382 2.070 RESID 113 (T): CA 59.739 59.739 59.559 0.180 RESID 113 (T): CB 71.773 71.773 72.211 -0.438 RESID 113 (T): H 10.053 10.053 7.720 2.333 RESID 114 (L): N 122.083 122.083 122.588 -0.505 RESID 114 (L): HA 4.581 4.581 4.675 -0.094 RESID 114 (L): C 175.113 175.113 173.667 1.446 RESID 114 (L): CA 52.905 52.905 54.443 -1.538 RESID 114 (L): CB 47.033 47.033 45.701 1.332 RESID 114 (L): H 8.978 8.978 8.771 0.207 RESID 115 (N): N 118.846 118.846 120.948 -2.102 RESID 115 (N): HA 5.770 5.770 5.681 0.089 RESID 115 (N): C 174.788 174.788 174.113 0.675 RESID 115 (N): CA 52.342 52.342 51.769 0.573 RESID 115 (N): CB 43.414 43.414 41.989 1.425 RESID 115 (N): H 8.837 8.837 8.067 0.770 RESID 116 (G): N 109.661 109.661 105.819 3.842 RESID 116 (G): C 172.452 172.452 172.805 -0.353 RESID 116 (G): CA 46.471 46.471 46.233 0.237 RESID 116 (G): H 8.625 8.625 8.838 -0.213 RESID 117 (T): N 120.009 120.009 114.767 5.242 RESID 117 (T): HA 5.556 5.556 5.532 0.024 RESID 117 (T): C 171.619 171.619 173.253 -1.634 RESID 117 (T): CA 59.373 59.373 60.463 -1.090 RESID 117 (T): CB 72.777 72.777 72.756 0.021 RESID 117 (T): H 8.911 8.911 8.940 -0.029 RESID 118 (M): N 115.550 115.550 117.130 -1.580 RESID 118 (M): HA 4.889 4.889 5.420 -0.531 RESID 118 (M): C 172.707 172.707 173.963 -1.256 RESID 118 (M): CA 54.714 54.714 54.948 -0.234 RESID 118 (M): CB 33.663 33.663 37.242 -3.579 RESID 118 (M): H 9.159 9.159 9.408 -0.249 RESID 119 (T): N 113.716 113.716 113.936 -0.220 RESID 119 (T): HA 4.682 4.682 4.923 -0.241 RESID 119 (T): C 173.952 173.952 173.265 0.687 RESID 119 (T): CA 61.395 61.395 62.009 -0.614 RESID 119 (T): CB 71.746 71.746 72.638 -0.892 RESID 119 (T): H 8.685 8.685 8.584 0.101 RESID 120 (Y): N 129.153 129.153 123.779 5.374 RESID 120 (Y): HA 4.800 4.800 4.997 -0.197 RESID 120 (Y): C 175.214 175.214 177.481 -2.267 RESID 120 (Y): CA 58.877 58.877 57.582 1.295 RESID 120 (Y): CB 40.502 40.502 40.355 0.147 RESID 120 (Y): H 10.107 10.107 9.018 1.089 RESID 121 (A): N 119.947 119.947 123.992 -4.045 RESID 121 (A): HA 4.004 4.004 4.230 -0.226 RESID 121 (A): C 178.456 178.456 177.141 1.315 RESID 121 (A): CA 53.956 53.956 53.019 0.937 RESID 121 (A): CB 18.710 18.710 17.209 1.500 RESID 121 (A): H 8.704 8.704 8.854 -0.150 RESID 122 (G): N 111.186 111.186 106.277 4.909 RESID 122 (G): C 173.949 173.949 173.027 0.922 RESID 122 (G): CA 45.002 45.002 45.148 -0.145 RESID 122 (G): H 8.792 8.792 8.133 0.659 RESID 123 (E): N 120.099 120.099 120.157 -0.058 RESID 123 (E): HA 4.705 4.705 4.687 0.018 RESID 123 (E): C 175.912 175.912 176.135 -0.223 RESID 123 (E): CA 54.414 54.414 54.724 -0.310 RESID 123 (E): CB 32.784 32.784 32.666 0.118 RESID 123 (E): H 8.072 8.072 7.815 0.257 RESID 124 (G): N 105.303 105.303 109.504 -4.201 RESID 124 (G): CA 43.802 43.802 43.727 0.075 RESID 124 (G): H 7.939 7.939 8.331 -0.392 RESID 125 (P): HA 4.935 4.935 4.514 0.421 RESID 125 (P): C 177.788 177.788 176.138 1.650 RESID 125 (P): CA 63.131 63.131 63.383 -0.252 RESID 125 (P): CB 31.859 31.859 31.852 0.006 RESID 126 (I): N 117.387 117.387 120.560 -3.173 RESID 126 (I): HA 4.899 4.899 4.744 0.155 RESID 126 (I): C 175.625 175.625 175.163 0.462 RESID 126 (I): CA 59.453 59.453 59.098 0.355 RESID 126 (I): CB 42.548 42.548 42.219 0.329 RESID 126 (I): H 9.599 9.599 8.889 0.710 RESID 127 (G): N 106.753 106.753 109.388 -2.635 RESID 127 (G): C 173.627 173.627 172.712 0.915 RESID 127 (G): CA 46.283 46.283 44.375 1.908 RESID 127 (G): H 8.840 8.840 8.709 0.131 RESID 128 (F): N 124.826 124.826 125.574 -0.748 RESID 128 (F): HA 4.944 4.944 5.505 -0.561 RESID 128 (F): C 173.087 173.087 173.287 -0.200 RESID 128 (F): CA 57.009 57.009 56.522 0.487 RESID 128 (F): CB 43.160 43.160 43.457 -0.297 RESID 128 (F): H 8.924 8.924 8.967 -0.043 RESID 129 (K): N 131.518 131.518 127.327 4.191 RESID 129 (K): HA 4.883 4.883 4.692 0.191 RESID 129 (K): C 173.863 173.863 173.648 0.215 RESID 129 (K): CA 55.735 55.735 54.527 1.208 RESID 129 (K): CB 34.721 34.721 36.332 -1.611 RESID 129 (K): H 8.201 8.201 8.469 -0.268 RESID 130 (G): N 114.030 114.030 112.462 1.568 RESID 130 (G): C 171.951 171.951 172.057 -0.106 RESID 130 (G): CA 43.787 43.787 43.990 -0.203 RESID 130 (G): H 9.325 9.325 8.788 0.537 RESID 131 (T): N 120.583 120.583 119.688 0.895 RESID 131 (T): HA 4.939 4.939 4.808 0.131 RESID 131 (T): C 173.118 173.118 173.681 -0.563 RESID 131 (T): CA 61.266 61.266 61.642 -0.376 RESID 131 (T): CB 70.392 70.392 72.296 -1.904 RESID 131 (T): H 8.916 8.916 8.273 0.643 RESID 132 (L): N 130.774 130.774 129.808 0.966 RESID 132 (L): HA 3.500 3.500 4.688 -1.188 RESID 132 (L): C 176.574 176.574 176.107 0.467 RESID 132 (L): CA 56.187 56.187 55.231 0.956 RESID 132 (L): CB 42.447 42.447 43.177 -0.730 RESID 132 (L): H 8.527 8.527 8.832 -0.305 N HA C CA CB H RESID 4 (Y): -3.636 -0.031 0.836 0.367 -0.332 -0.015 RESID 5 (N): 0.619 0.265 1.149 -0.842 -0.871 -0.228 RESID 6 (V): 5.137 -0.120 0.217 0.544 0.762 0.994 RESID 7 (E): -1.984 -0.226 -0.414 -0.780 1.157 -0.097 RESID 8 (N): -5.720 0.169 -0.863 -0.710 2.651 0.062 RESID 9 (Q): -2.744 -0.172 -0.369 0.005 -0.449 -1.542 RESID 10 (W): 3.455 -0.109 -0.501 -0.188 -1.656 0.631 RESID 11 (G): -2.021 ----- 0.771 -0.112 ----- -0.351 RESID 12 (G): 2.155 ----- -0.924 -0.554 ----- 0.482 RESID 13 (S): -3.820 -0.015 0.371 -0.288 -0.201 -0.455 RESID 14 (S): 0.293 0.138 0.058 -1.659 -0.109 0.116 RESID 15 (A): 2.108 -0.161 ----- 0.902 -0.503 -0.068 RESID 16 (P): ----- 0.069 0.139 0.296 -0.390 ----- RESID 17 (W): 0.318 -0.184 -0.108 -0.216 -0.677 0.189 RESID 18 (N): -1.325 0.057 0.893 -0.840 1.475 0.344 RESID 19 (E): 0.273 -1.004 0.550 3.431 -2.149 0.332 RESID 20 (G): 1.085 ----- 1.777 -0.440 ----- 0.245 RESID 21 (G): 3.061 ----- -0.313 -1.124 ----- 0.328 RESID 22 (Q): 0.070 0.794 1.749 0.080 -1.253 0.004 RESID 23 (W): 5.087 0.078 ----- 0.406 -0.801 0.399 RESID 24 (E): 1.374 0.654 -0.886 0.210 -1.273 0.697 RESID 25 (I): -3.288 -0.083 0.895 -0.417 0.409 0.120 RESID 26 (G): -1.261 ----- -2.589 -1.303 ----- -3.363 RESID 27 (S): -0.288 0.767 0.549 -2.390 2.337 -0.023 RESID 28 (R): 1.794 0.194 1.241 -0.063 -1.586 0.135 RESID 29 (S): 3.300 -0.274 0.024 1.417 -0.855 0.088 RESID 30 (D): -3.192 -0.005 -0.714 -2.244 -0.718 0.352 RESID 31 (Q): 0.366 -0.123 -0.902 -0.117 1.945 -1.132 RESID 32 (N): 0.123 0.117 0.443 -0.766 -0.773 -0.056 RESID 33 (V): 4.318 -0.736 -1.173 1.922 -0.079 0.225 RESID 34 (V): -4.184 0.122 0.654 -1.074 -0.447 0.142 RESID 35 (A): 1.225 -0.298 0.944 2.183 -0.551 -0.103 RESID 36 (I): -3.963 -0.233 -0.484 1.062 0.854 -0.661 RESID 37 (N): -0.783 -0.259 1.380 0.387 -2.523 -0.173 RESID 38 (V): -3.899 0.262 1.770 -1.753 0.237 0.008 RESID 39 (E): -3.643 -0.220 -1.130 1.247 -0.893 -0.498 RESID 40 (S): -5.566 0.245 0.814 -1.921 2.119 -0.088 RESID 41 (G): 8.919 ----- 0.171 -0.705 ----- 0.940 RESID 42 (D): 0.512 -0.132 0.796 -0.854 -2.132 0.646 RESID 43 (D): -8.909 -0.107 -0.168 0.038 -1.221 0.023 RESID 44 (G): 1.751 ----- -1.966 -0.584 ----- 0.285 RESID 45 (Q): 2.084 -0.195 0.257 0.712 -1.694 -1.195 RESID 46 (T): 1.737 -0.079 0.995 -0.485 0.935 2.631 RESID 47 (L): -4.733 -0.028 0.443 -0.901 2.802 -0.595 RESID 48 (N): -3.650 -0.266 -0.511 1.058 0.667 -0.261 RESID 49 (G): -0.210 ----- -0.117 0.273 ----- -0.317 RESID 50 (T): 1.714 0.134 -0.912 -2.358 0.822 -0.162 RESID 51 (M): -11.115 -0.109 -1.001 1.099 -2.743 -0.185 RESID 52 (T): -8.329 -0.054 0.460 0.062 0.448 -0.132 RESID 53 (Y): 3.940 0.229 -1.276 0.460 1.115 1.208 RESID 54 (A): -3.620 -0.242 0.587 0.736 1.008 0.389 RESID 55 (G): -1.121 ----- -0.621 -0.215 ----- 0.369 RESID 56 (E): -0.719 -0.008 -0.635 -0.651 1.141 0.285 RESID 57 (G): -3.110 ----- ----- 0.148 ----- -0.371 RESID 58 (P): ----- 0.294 1.292 -0.046 -0.537 ----- RESID 59 (I): -0.437 0.302 0.593 0.391 0.695 0.636 RESID 60 (G): -0.731 ----- 1.233 1.704 ----- 0.352 RESID 61 (F): -1.542 -0.420 -0.384 0.669 -0.243 -0.407 RESID 62 (R): 2.298 -0.343 -0.598 0.906 -1.558 0.422 RESID 63 (A): -5.918 0.009 0.573 -0.184 1.761 -0.140 RESID 64 (T): -0.619 -0.322 -0.406 0.090 -0.768 -0.447 RESID 65 (L): -0.169 -0.641 0.356 1.354 0.432 -0.108 RESID 66 (L): 0.474 -0.056 1.031 -0.732 -0.483 0.449 RESID 67 (G): 2.498 ----- 0.846 -1.308 ----- -0.577 RESID 68 (N): 3.696 0.105 -0.331 -1.171 -0.828 0.556 RESID 69 (N): -7.849 -0.928 -2.174 2.788 -2.994 0.451 RESID 70 (S): -3.574 0.343 0.841 -0.565 -0.283 -0.617 RESID 71 (Y): -4.090 -0.173 ----- 0.356 0.401 -0.297 RESID 72 (E): -0.771 -0.085 0.553 -0.064 -1.627 -0.512 RESID 73 (V): 1.047 -0.061 0.863 0.773 0.951 -0.524 RESID 74 (E): -2.139 0.187 -0.529 -0.597 2.396 0.110 RESID 75 (N): -6.380 0.668 -1.038 0.067 3.422 0.416 RESID 76 (Q): -0.894 -0.439 -0.857 -0.154 -0.672 -1.715 RESID 77 (W): 1.409 0.048 -0.421 -0.850 -0.965 0.095 RESID 78 (G): 0.352 ----- -0.192 0.163 ----- 0.178 RESID 79 (G): 1.936 ----- -0.168 -0.814 ----- 0.439 RESID 80 (D): -3.405 -0.124 1.078 0.935 -0.374 -0.411 RESID 81 (S): -2.551 0.192 -0.306 -1.115 0.093 0.099 RESID 82 (A): 0.616 -0.121 ----- 0.661 -0.278 0.123 RESID 83 (P): ----- 0.145 0.081 0.114 -0.353 ----- RESID 84 (W): 2.973 -0.102 0.342 -0.025 -1.088 0.355 RESID 85 (H): -1.641 0.063 0.112 -1.453 -1.385 0.116 RESID 86 (S): 1.018 0.177 0.789 1.261 -0.288 0.363 RESID 87 (G): 5.465 ----- 0.586 -0.577 ----- 0.391 RESID 88 (G): 0.665 ----- -0.591 -0.409 ----- -0.003 RESID 89 (N): -3.019 0.398 0.937 -0.362 -0.505 -0.180 RESID 90 (W): 0.857 0.038 -0.155 0.465 0.097 -0.072 RESID 91 (I): 1.958 0.407 0.159 0.028 0.559 0.683 RESID 92 (L): -5.551 0.395 -0.662 -1.284 1.399 -0.437 RESID 93 (G): -4.260 ----- -1.846 -2.054 ----- -4.032 RESID 94 (S): -7.396 -0.133 -0.436 -2.359 0.356 -1.870 RESID 95 (R): 0.518 0.286 -1.120 -0.131 0.868 1.510 RESID 96 (E): -3.983 0.233 0.038 -2.460 0.091 -0.280 RESID 97 (N): 2.062 -0.293 -0.574 0.622 -0.187 0.412 RESID 98 (Q): -0.242 -0.059 -0.420 -0.020 -1.047 0.274 RESID 99 (N): 2.304 -0.017 -0.166 0.664 -0.278 0.141 RESID 100 (V): 4.712 -0.123 -0.695 1.040 0.450 0.771 RESID 101 (V): -4.121 0.155 0.564 -1.609 -1.035 0.063 RESID 102 (A): 0.494 -0.439 1.041 2.748 -0.245 -0.064 RESID 103 (I): -4.185 -0.394 -0.776 1.667 1.055 -0.469 RESID 104 (N): -0.822 0.457 1.294 0.074 -1.588 -0.398 RESID 105 (V): -5.145 0.248 1.466 -2.351 0.251 0.075 RESID 106 (E): -6.509 -0.172 0.066 -0.044 -0.292 0.190 RESID 107 (S): -4.243 0.431 1.142 -0.630 1.082 0.174 RESID 108 (G): 4.982 ----- -0.623 -0.200 ----- 0.817 RESID 109 (D): 0.565 0.011 0.506 -0.581 -3.227 1.009 RESID 110 (D): -1.596 -0.336 -0.297 1.418 -2.070 0.534 RESID 111 (G): -3.078 ----- -0.772 0.042 ----- 0.543 RESID 112 (Q): 1.809 -0.116 1.250 -0.099 -1.665 -1.055 RESID 113 (T): 5.409 0.254 2.070 0.180 -0.438 2.333 RESID 114 (L): -0.505 -0.094 1.446 -1.538 1.332 0.207 RESID 115 (N): -2.102 0.089 0.675 0.573 1.425 0.770 RESID 116 (G): 3.842 ----- -0.353 0.237 ----- -0.213 RESID 117 (T): 5.242 0.024 -1.634 -1.090 0.021 -0.029 RESID 118 (M): -1.580 -0.531 -1.256 -0.234 -3.579 -0.249 RESID 119 (T): -0.220 -0.241 0.687 -0.614 -0.892 0.101 RESID 120 (Y): 5.374 -0.197 -2.267 1.295 0.147 1.089 RESID 121 (A): -4.045 -0.226 1.315 0.937 1.500 -0.150 RESID 122 (G): 4.909 ----- 0.922 -0.145 ----- 0.659 RESID 123 (E): -0.058 0.018 -0.223 -0.310 0.118 0.257 RESID 124 (G): -4.201 ----- ----- 0.075 ----- -0.392 RESID 125 (P): ----- 0.421 1.650 -0.252 0.006 ----- RESID 126 (I): -3.173 0.155 0.462 0.355 0.329 0.710 RESID 127 (G): -2.635 ----- 0.915 1.908 ----- 0.131 RESID 128 (F): -0.748 -0.561 -0.200 0.487 -0.297 -0.043 RESID 129 (K): 4.191 0.191 0.215 1.208 -1.611 -0.268 RESID 130 (G): 1.568 ----- -0.106 -0.203 ----- 0.537 RESID 131 (T): 0.895 0.131 -0.563 -0.376 -1.904 0.643 RESID 132 (L): 0.966 -1.188 0.467 0.956 -0.730 -0.305 DATA CS_STAT_INFO N RMS: 3.518 ppm Count: 126 Average Difference: 0.634 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 154 Average Difference: 0.003 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 124 Average Difference: -0.084 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 130 Average Difference: 0.052 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 106 Average Difference: 0.181 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.774 ppm Count: 126 Average Difference: -0.038 +/- 0.776 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 117.127 6.075 RESID 3 (L): HA 5.157 5.157 3.979 1.178 RESID 3 (L): C 175.786 175.786 174.101 1.685 RESID 3 (L): CA 54.284 54.284 55.150 -0.866 RESID 3 (L): CB 43.330 43.330 42.592 0.738 RESID 3 (L): H 8.711 8.711 8.122 0.589 RESID 4 (Y): N 120.906 120.906 118.977 1.929 RESID 4 (Y): HA 5.024 5.024 5.238 -0.214 RESID 4 (Y): C 175.953 175.953 175.339 0.614 RESID 4 (Y): CA 56.377 56.377 56.297 0.079 RESID 4 (Y): CB 41.655 41.655 42.385 -0.730 RESID 4 (Y): H 9.142 9.142 9.078 0.064 RESID 5 (N): N 120.496 120.496 118.662 1.834 RESID 5 (N): HA 5.116 5.116 4.921 0.195 RESID 5 (N): C 174.953 174.953 173.736 1.217 RESID 5 (N): CA 52.947 52.947 52.517 0.430 RESID 5 (N): CB 38.891 38.891 40.391 -1.500 RESID 5 (N): H 8.787 8.787 8.891 -0.104 RESID 6 (V): N 127.428 127.428 121.957 5.471 RESID 6 (V): HA 4.362 4.362 4.134 0.228 RESID 6 (V): C 174.955 174.955 174.745 0.210 RESID 6 (V): CA 61.433 61.433 61.484 -0.051 RESID 6 (V): CB 33.331 33.331 32.680 0.651 RESID 6 (V): H 8.806 8.806 8.581 0.225 RESID 7 (E): N 124.355 124.355 127.484 -3.129 RESID 7 (E): HA 4.982 4.982 4.956 0.026 RESID 7 (E): C 174.551 174.551 174.879 -0.328 RESID 7 (E): CA 53.789 53.789 54.728 -0.939 RESID 7 (E): CB 34.567 34.567 32.431 2.135 RESID 7 (E): H 8.800 8.800 8.847 -0.047 RESID 8 (N): N 116.231 116.231 122.189 -5.958 RESID 8 (N): HA 6.041 6.041 5.796 0.245 RESID 8 (N): C 172.709 172.709 173.720 -1.011 RESID 8 (N): CA 51.617 51.617 52.664 -1.048 RESID 8 (N): CB 45.585 45.585 43.398 2.187 RESID 8 (N): H 9.320 9.320 9.344 -0.024 RESID 9 (Q): N 120.762 120.762 121.943 -1.181 RESID 9 (Q): HA 4.174 4.174 4.633 -0.459 RESID 9 (Q): C 173.454 173.454 174.088 -0.634 RESID 9 (Q): CA 53.960 53.960 54.511 -0.551 RESID 9 (Q): CB 30.691 30.691 31.095 -0.404 RESID 9 (Q): H 6.887 6.887 8.840 -1.953 RESID 10 (W): N 127.775 127.775 124.144 3.631 RESID 10 (W): HA 4.988 4.988 5.058 -0.070 RESID 10 (W): C 175.281 175.281 175.400 -0.119 RESID 10 (W): CA 56.293 56.293 56.920 -0.627 RESID 10 (W): CB 29.742 29.742 29.608 0.134 RESID 10 (W): H 8.518 8.518 8.141 0.377 RESID 11 (G): N 107.838 107.838 109.994 -2.156 RESID 11 (G): C 174.733 174.733 175.808 -1.075 RESID 11 (G): CA 44.836 44.836 43.656 1.180 RESID 11 (G): H 8.461 8.461 7.982 0.479 RESID 12 (G): N 109.696 109.696 108.494 1.202 RESID 12 (G): C 174.133 174.133 173.960 0.173 RESID 12 (G): CA 43.789 43.789 45.622 -1.833 RESID 12 (G): H 8.138 8.138 8.339 -0.201 RESID 13 (S): N 111.308 111.308 115.074 -3.766 RESID 13 (S): HA 4.092 4.092 4.485 -0.393 RESID 13 (S): C 175.622 175.622 173.496 2.126 RESID 13 (S): CA 60.494 60.494 57.486 3.008 RESID 13 (S): CB 63.028 63.028 63.512 -0.484 RESID 13 (S): H 8.215 8.215 7.810 0.405 RESID 14 (S): N 115.290 115.290 115.038 0.252 RESID 14 (S): HA 4.566 4.566 4.208 0.358 RESID 14 (S): C 173.532 173.532 172.990 0.542 RESID 14 (S): CA 57.317 57.317 58.694 -1.377 RESID 14 (S): CB 63.230 63.230 62.793 0.437 RESID 14 (S): H 8.213 8.213 8.261 -0.048 RESID 15 (A): N 126.470 126.470 124.152 2.318 RESID 15 (A): HA 4.403 4.403 4.477 -0.074 RESID 15 (A): CA 50.464 50.464 50.122 0.342 RESID 15 (A): CB 18.229 18.229 19.240 -1.011 RESID 15 (A): H 7.308 7.308 7.621 -0.313 RESID 16 (P): HA 4.409 4.409 4.291 0.118 RESID 16 (P): C 175.627 175.627 175.443 0.184 RESID 16 (P): CA 62.392 62.392 62.024 0.368 RESID 16 (P): CB 32.137 32.137 32.775 -0.638 RESID 17 (W): N 120.228 120.228 118.584 1.644 RESID 17 (W): HA 4.318 4.318 4.630 -0.312 RESID 17 (W): C 175.951 175.951 176.283 -0.332 RESID 17 (W): CA 56.915 56.915 57.076 -0.161 RESID 17 (W): CB 29.409 29.409 30.321 -0.912 RESID 17 (W): H 8.380 8.380 8.135 0.245 RESID 18 (N): N 120.663 120.663 122.923 -2.260 RESID 18 (N): HA 5.086 5.086 5.129 -0.043 RESID 18 (N): C 174.793 174.793 174.410 0.383 RESID 18 (N): CA 51.601 51.601 52.108 -0.507 RESID 18 (N): CB 42.648 42.648 41.020 1.628 RESID 18 (N): H 9.094 9.094 9.067 0.027 RESID 19 (E): N 122.202 122.202 124.004 -1.802 RESID 19 (E): HA 4.139 4.139 5.028 -0.889 RESID 19 (E): C 176.869 176.869 176.754 0.115 RESID 19 (E): CA 58.600 58.600 56.120 2.480 RESID 19 (E): CB 29.382 29.382 29.742 -0.360 RESID 19 (E): H 9.013 9.013 8.958 0.055 RESID 20 (G): N 112.893 112.893 112.492 0.401 RESID 20 (G): C 174.878 174.878 173.189 1.689 RESID 20 (G): CA 44.995 44.995 44.945 0.050 RESID 20 (G): H 8.926 8.926 8.398 0.528 RESID 21 (G): N 110.354 110.354 106.980 3.374 RESID 21 (G): C 171.623 171.623 171.754 -0.131 RESID 21 (G): CA 44.398 44.398 45.493 -1.095 RESID 21 (G): H 8.258 8.258 7.539 0.719 RESID 22 (Q): N 117.541 117.541 117.287 0.254 RESID 22 (Q): HA 5.677 5.677 4.661 1.016 RESID 22 (Q): C 175.957 175.957 174.086 1.871 RESID 22 (Q): CA 54.944 54.944 54.818 0.126 RESID 22 (Q): CB 31.085 31.085 32.504 -1.419 RESID 22 (Q): H 8.564 8.564 8.547 0.017 RESID 23 (W): N 127.208 127.208 121.377 5.831 RESID 23 (W): HA 5.199 5.199 5.160 0.039 RESID 23 (W): CA 54.531 54.531 53.856 0.675 RESID 23 (W): CB 31.683 31.683 32.593 -0.910 RESID 23 (W): H 9.347 9.347 8.908 0.439 RESID 24 (E): N 123.504 123.504 121.643 1.861 RESID 24 (E): HA 5.508 5.508 4.962 0.546 RESID 24 (E): C 174.222 174.222 175.034 -0.812 RESID 24 (E): CA 55.591 55.591 55.237 0.354 RESID 24 (E): CB 30.615 30.615 31.512 -0.897 RESID 24 (E): H 9.296 9.296 8.733 0.563 RESID 25 (I): N 123.447 123.447 124.649 -1.202 RESID 25 (I): HA 3.436 3.436 3.667 -0.231 RESID 25 (I): C 175.790 175.790 173.994 1.796 RESID 25 (I): CA 59.627 59.627 60.068 -0.441 RESID 25 (I): CB 40.952 40.952 41.977 -1.025 RESID 25 (I): H 8.635 8.635 8.480 0.155 RESID 26 (G): N 111.544 111.544 111.239 0.305 RESID 26 (G): C 172.122 172.122 174.640 -2.518 RESID 26 (G): CA 44.078 44.078 44.819 -0.741 RESID 26 (G): H 3.381 3.381 7.612 -4.231 RESID 27 (S): N 112.279 112.279 116.618 -4.339 RESID 27 (S): HA 4.876 4.876 4.522 0.354 RESID 27 (S): C 174.113 174.113 174.501 -0.388 RESID 27 (S): CA 56.954 56.954 58.787 -1.833 RESID 27 (S): CB 64.554 64.554 64.126 0.428 RESID 27 (S): H 8.212 8.212 8.836 -0.624 RESID 28 (R): N 120.872 120.872 119.970 0.902 RESID 28 (R): HA 4.763 4.763 4.698 0.065 RESID 28 (R): C 176.119 176.119 174.681 1.438 RESID 28 (R): CA 55.117 55.117 55.579 -0.462 RESID 28 (R): CB 31.830 31.830 32.154 -0.324 RESID 28 (R): H 7.849 7.849 7.857 -0.008 RESID 29 (S): N 118.985 118.985 116.201 2.784 RESID 29 (S): HA 4.192 4.192 4.426 -0.234 RESID 29 (S): C 174.622 174.622 175.517 -0.895 RESID 29 (S): CA 60.072 60.072 58.674 1.398 RESID 29 (S): CB 62.876 62.876 63.696 -0.820 RESID 29 (S): H 8.892 8.892 8.775 0.117 RESID 30 (D): N 117.632 117.632 119.739 -2.107 RESID 30 (D): HA 4.618 4.618 4.547 0.071 RESID 30 (D): C 175.101 175.101 176.374 -1.273 RESID 30 (D): CA 53.052 53.052 55.490 -2.438 RESID 30 (D): CB 40.523 40.523 41.050 -0.527 RESID 30 (D): H 8.441 8.441 8.257 0.184 RESID 31 (Q): N 118.273 118.273 117.911 0.362 RESID 31 (Q): HA 4.485 4.485 4.513 -0.028 RESID 31 (Q): C 173.453 173.453 174.390 -0.937 RESID 31 (Q): CA 54.868 54.868 54.798 0.070 RESID 31 (Q): CB 33.249 33.249 30.848 2.401 RESID 31 (Q): H 7.029 7.029 7.736 -0.707 RESID 32 (N): N 120.865 120.865 119.650 1.215 RESID 32 (N): HA 5.120 5.120 4.917 0.203 RESID 32 (N): C 175.198 175.198 175.163 0.035 RESID 32 (N): CA 51.869 51.869 52.644 -0.775 RESID 32 (N): CB 39.630 39.630 39.956 -0.326 RESID 32 (N): H 8.713 8.713 8.655 0.058 RESID 33 (V): N 122.111 122.111 120.567 1.544 RESID 33 (V): HA 3.705 3.705 3.864 -0.159 RESID 33 (V): C 174.950 174.950 175.926 -0.976 RESID 33 (V): CA 63.847 63.847 63.233 0.614 RESID 33 (V): CB 32.350 32.350 31.454 0.896 RESID 33 (V): H 8.542 8.542 8.208 0.334 RESID 34 (V): N 113.282 113.282 120.694 -7.412 RESID 34 (V): HA 4.645 4.645 4.437 0.208 RESID 34 (V): C 175.574 175.574 174.902 0.672 RESID 34 (V): CA 59.974 59.974 61.783 -1.809 RESID 34 (V): CB 33.029 33.029 33.164 -0.135 RESID 34 (V): H 8.744 8.744 8.129 0.615 RESID 35 (A): N 122.102 122.102 120.963 1.139 RESID 35 (A): HA 4.803 4.803 5.120 -0.317 RESID 35 (A): C 175.947 175.947 174.905 1.042 RESID 35 (A): CA 53.250 53.250 51.105 2.145 RESID 35 (A): CB 21.628 21.628 22.452 -0.824 RESID 35 (A): H 7.677 7.677 7.858 -0.181 RESID 36 (I): N 118.005 118.005 120.734 -2.729 RESID 36 (I): HA 4.028 4.028 4.239 -0.211 RESID 36 (I): C 173.116 173.116 173.745 -0.629 RESID 36 (I): CA 62.182 62.182 61.178 1.004 RESID 36 (I): CB 42.485 42.485 41.704 0.781 RESID 36 (I): H 8.126 8.126 8.764 -0.638 RESID 37 (N): N 125.632 125.632 126.044 -0.412 RESID 37 (N): HA 5.681 5.681 5.892 -0.211 RESID 37 (N): C 174.854 174.854 173.518 1.336 RESID 37 (N): CA 52.530 52.530 52.101 0.429 RESID 37 (N): CB 38.853 38.853 41.654 -2.801 RESID 37 (N): H 8.577 8.577 8.720 -0.143 RESID 38 (V): N 114.223 114.223 118.415 -4.192 RESID 38 (V): HA 5.203 5.203 4.893 0.310 RESID 38 (V): C 174.854 174.854 173.324 1.530 RESID 38 (V): CA 57.980 57.980 59.869 -1.889 RESID 38 (V): CB 36.044 36.044 35.336 0.708 RESID 38 (V): H 8.874 8.874 8.720 0.154 RESID 39 (E): N 118.277 118.277 121.373 -3.096 RESID 39 (E): HA 5.082 5.082 5.314 -0.232 RESID 39 (E): C 174.548 174.548 174.969 -0.421 RESID 39 (E): CA 54.993 54.993 54.221 0.772 RESID 39 (E): CB 33.578 33.578 34.396 -0.818 RESID 39 (E): H 8.761 8.761 9.015 -0.254 RESID 40 (S): N 114.960 114.960 118.692 -3.732 RESID 40 (S): HA 5.265 5.265 5.056 0.209 RESID 40 (S): C 175.783 175.783 175.359 0.424 RESID 40 (S): CA 55.880 55.880 57.886 -2.006 RESID 40 (S): CB 65.911 65.911 63.911 2.000 RESID 40 (S): H 8.500 8.500 8.467 0.033 RESID 41 (G): N 117.567 117.567 109.293 8.274 RESID 41 (G): C 174.119 174.119 174.045 0.074 RESID 41 (G): CA 44.688 44.688 45.054 -0.366 RESID 41 (G): H 9.533 9.533 8.628 0.905 RESID 42 (D): N 122.141 122.141 120.253 1.888 RESID 42 (D): HA 4.800 4.800 4.814 -0.014 RESID 42 (D): C 176.121 176.121 175.426 0.695 RESID 42 (D): CA 52.146 52.146 53.276 -1.129 RESID 42 (D): CB 39.354 39.354 43.034 -3.680 RESID 42 (D): H 8.644 8.644 7.563 1.081 RESID 43 (D): N 116.025 116.025 120.608 -4.583 RESID 43 (D): HA 4.229 4.229 4.519 -0.290 RESID 43 (D): C 176.018 176.018 176.155 -0.137 RESID 43 (D): CA 55.249 55.249 54.812 0.437 RESID 43 (D): CB 38.559 38.559 39.346 -0.788 RESID 43 (D): H 9.111 9.111 8.656 0.455 RESID 44 (G): N 104.263 104.263 107.163 -2.900 RESID 44 (G): C 173.922 173.922 174.539 -0.617 RESID 44 (G): CA 45.301 45.301 45.355 -0.054 RESID 44 (G): H 9.063 9.063 7.780 1.283 RESID 45 (Q): N 121.691 121.691 119.865 1.826 RESID 45 (Q): HA 4.086 4.086 4.229 -0.143 RESID 45 (Q): C 176.284 176.284 175.706 0.578 RESID 45 (Q): CA 58.118 58.118 58.105 0.013 RESID 45 (Q): CB 27.674 27.674 28.785 -1.111 RESID 45 (Q): H 7.356 7.356 8.530 -1.174 RESID 46 (T): N 111.843 111.843 107.090 4.753 RESID 46 (T): HA 5.355 5.355 5.312 0.043 RESID 46 (T): C 174.451 174.451 173.511 0.940 RESID 46 (T): CA 59.644 59.644 59.218 0.426 RESID 46 (T): CB 72.714 72.714 71.467 1.247 RESID 46 (T): H 10.123 10.123 7.546 2.577 RESID 47 (L): N 119.302 119.302 124.377 -5.075 RESID 47 (L): HA 4.807 4.807 4.891 -0.084 RESID 47 (L): C 175.487 175.487 174.850 0.637 RESID 47 (L): CA 53.070 53.070 53.837 -0.767 RESID 47 (L): CB 48.003 48.003 44.879 3.124 RESID 47 (L): H 8.364 8.364 9.126 -0.762 RESID 48 (N): N 116.844 116.844 120.543 -3.699 RESID 48 (N): HA 5.729 5.729 5.902 -0.173 RESID 48 (N): C 174.460 174.460 174.710 -0.250 RESID 48 (N): CA 52.739 52.739 51.971 0.768 RESID 48 (N): CB 43.413 43.413 42.870 0.543 RESID 48 (N): H 8.748 8.748 9.111 -0.363 RESID 49 (G): N 109.417 109.417 109.356 0.061 RESID 49 (G): C 172.126 172.126 172.223 -0.097 RESID 49 (G): CA 46.491 46.491 46.186 0.305 RESID 49 (G): H 8.744 8.744 8.963 -0.219 RESID 50 (T): N 119.162 119.162 116.932 2.230 RESID 50 (T): HA 5.556 5.556 5.238 0.318 RESID 50 (T): C 171.790 171.790 172.532 -0.742 RESID 50 (T): CA 59.371 59.371 62.023 -2.652 RESID 50 (T): CB 72.799 72.799 71.636 1.163 RESID 50 (T): H 8.799 8.799 8.794 0.005 RESID 51 (M): N 115.232 115.232 126.348 -11.116 RESID 51 (M): HA 4.886 4.886 4.785 0.101 RESID 51 (M): C 172.708 172.708 173.787 -1.079 RESID 51 (M): CA 54.722 54.722 54.225 0.497 RESID 51 (M): CB 34.557 34.557 36.791 -2.235 RESID 51 (M): H 9.062 9.062 9.410 -0.348 RESID 52 (T): N 113.697 113.697 122.062 -8.365 RESID 52 (T): HA 4.682 4.682 5.137 -0.455 RESID 52 (T): C 173.952 173.952 173.568 0.384 RESID 52 (T): CA 61.395 61.395 61.411 -0.016 RESID 52 (T): CB 71.734 71.734 70.467 1.267 RESID 52 (T): H 8.685 8.685 8.853 -0.168 RESID 53 (Y): N 129.086 129.086 125.948 3.138 RESID 53 (Y): HA 4.800 4.800 4.971 -0.171 RESID 53 (Y): C 175.214 175.214 175.608 -0.394 RESID 53 (Y): CA 58.881 58.881 57.280 1.601 RESID 53 (Y): CB 40.512 40.512 41.239 -0.727 RESID 53 (Y): H 10.112 10.112 8.735 1.377 RESID 54 (A): N 119.947 119.947 123.306 -3.359 RESID 54 (A): HA 4.002 4.002 4.251 -0.249 RESID 54 (A): C 178.285 178.285 178.752 -0.467 RESID 54 (A): CA 53.971 53.971 53.527 0.444 RESID 54 (A): CB 18.717 18.717 18.645 0.072 RESID 54 (A): H 8.704 8.704 8.550 0.154 RESID 55 (G): N 110.940 110.940 114.151 -3.211 RESID 55 (G): C 173.903 173.903 175.493 -1.590 RESID 55 (G): CA 45.016 45.016 46.325 -1.309 RESID 55 (G): H 8.745 8.745 8.647 0.098 RESID 56 (E): N 120.073 120.073 123.142 -3.069 RESID 56 (E): HA 4.709 4.709 4.136 0.573 RESID 56 (E): C 175.906 175.906 177.607 -1.701 RESID 56 (E): CA 54.423 54.423 56.745 -2.322 RESID 56 (E): CB 32.824 32.824 30.343 2.481 RESID 56 (E): H 8.039 8.039 8.212 -0.173 RESID 57 (G): N 105.298 105.298 109.218 -3.920 RESID 57 (G): CA 43.802 43.802 44.339 -0.537 RESID 57 (G): H 7.937 7.937 7.806 0.131 RESID 58 (P): HA 4.934 4.934 5.222 -0.288 RESID 58 (P): C 177.785 177.785 176.614 1.171 RESID 58 (P): CA 63.132 63.132 62.866 0.266 RESID 58 (P): CB 31.840 31.840 32.585 -0.745 RESID 59 (I): N 117.386 117.386 116.050 1.336 RESID 59 (I): HA 4.988 4.988 4.681 0.307 RESID 59 (I): C 175.688 175.688 174.653 1.035 RESID 59 (I): CA 59.543 59.543 59.124 0.419 RESID 59 (I): CB 42.288 42.288 41.423 0.865 RESID 59 (I): H 9.600 9.600 9.058 0.542 RESID 60 (G): N 107.164 107.164 107.517 -0.353 RESID 60 (G): C 173.787 173.787 172.424 1.363 RESID 60 (G): CA 46.235 46.235 44.482 1.753 RESID 60 (G): H 8.957 8.957 8.333 0.624 RESID 61 (F): N 124.597 124.597 125.473 -0.876 RESID 61 (F): HA 5.223 5.223 5.548 -0.325 RESID 61 (F): C 173.126 173.126 173.437 -0.311 RESID 61 (F): CA 56.861 56.861 56.409 0.452 RESID 61 (F): CB 43.217 43.217 43.283 -0.066 RESID 61 (F): H 8.788 8.788 8.976 -0.188 RESID 62 (R): N 129.706 129.706 128.235 1.471 RESID 62 (R): HA 5.132 5.132 5.345 -0.213 RESID 62 (R): C 172.456 172.456 173.189 -0.733 RESID 62 (R): CA 54.954 54.954 54.255 0.699 RESID 62 (R): CB 32.870 32.870 34.471 -1.601 RESID 62 (R): H 8.405 8.405 8.467 -0.062 RESID 63 (A): N 122.744 122.744 128.977 -6.233 RESID 63 (A): HA 5.345 5.345 5.379 -0.034 RESID 63 (A): C 176.120 176.120 175.476 0.644 RESID 63 (A): CA 49.919 49.919 50.236 -0.317 RESID 63 (A): CB 24.773 24.773 23.076 1.697 RESID 63 (A): H 8.628 8.628 9.106 -0.478 RESID 64 (T): N 116.855 116.855 117.543 -0.688 RESID 64 (T): HA 4.848 4.848 5.203 -0.355 RESID 64 (T): C 172.957 172.957 173.585 -0.628 RESID 64 (T): CA 61.211 61.211 61.040 0.171 RESID 64 (T): CB 71.064 71.064 72.019 -0.955 RESID 64 (T): H 8.315 8.315 8.675 -0.360 RESID 65 (L): N 129.360 129.360 128.784 0.576 RESID 65 (L): HA 3.362 3.362 3.896 -0.534 RESID 65 (L): C 176.459 176.459 176.334 0.125 RESID 65 (L): CA 55.687 55.687 55.606 0.081 RESID 65 (L): CB 41.711 41.711 42.028 -0.317 RESID 65 (L): H 8.877 8.877 8.790 0.087 RESID 66 (L): N 128.683 128.683 128.408 0.275 RESID 66 (L): HA 4.376 4.376 4.167 0.209 RESID 66 (L): C 177.621 177.621 177.315 0.306 RESID 66 (L): CA 54.700 54.700 56.334 -1.633 RESID 66 (L): CB 42.302 42.302 42.693 -0.391 RESID 66 (L): H 9.320 9.320 8.685 0.635 RESID 67 (G): N 105.361 105.361 104.400 0.961 RESID 67 (G): C 173.618 173.618 173.003 0.615 RESID 67 (G): CA 43.367 43.367 45.364 -1.997 RESID 67 (G): H 6.639 6.639 7.798 -1.159 RESID 68 (N): N 121.848 121.848 119.501 2.347 RESID 68 (N): HA 4.331 4.331 4.693 -0.362 RESID 68 (N): C 174.316 174.316 174.593 -0.277 RESID 68 (N): CA 54.552 54.552 52.710 1.842 RESID 68 (N): CB 37.165 37.165 39.258 -2.093 RESID 68 (N): H 9.236 9.236 7.645 1.591 RESID 69 (N): N 109.509 109.509 118.780 -9.271 RESID 69 (N): HA 4.080 4.080 4.210 -0.130 RESID 69 (N): C 171.456 171.456 174.644 -3.188 RESID 69 (N): CA 55.750 55.750 56.312 -0.562 RESID 69 (N): CB 37.306 37.306 37.637 -0.331 RESID 69 (N): H 8.651 8.651 9.131 -0.480 RESID 70 (S): N 113.479 113.479 118.194 -4.715 RESID 70 (S): HA 5.437 5.437 4.932 0.505 RESID 70 (S): C 173.750 173.750 173.628 0.122 RESID 70 (S): CA 57.139 57.139 60.085 -2.946 RESID 70 (S): CB 63.818 63.818 64.130 -0.312 RESID 70 (S): H 7.693 7.693 7.989 -0.296 RESID 71 (Y): N 123.132 123.132 123.428 -0.296 RESID 71 (Y): HA 5.143 5.143 5.019 0.124 RESID 71 (Y): CA 56.648 56.648 56.813 -0.166 RESID 71 (Y): CB 42.445 42.445 42.794 -0.349 RESID 71 (Y): H 9.326 9.326 9.520 -0.194 RESID 72 (E): N 122.396 122.396 122.518 -0.122 RESID 72 (E): HA 4.806 4.806 4.841 -0.035 RESID 72 (E): C 175.698 175.698 175.159 0.539 RESID 72 (E): CA 55.167 55.167 55.180 -0.013 RESID 72 (E): CB 30.184 30.184 31.684 -1.500 RESID 72 (E): H 8.624 8.624 9.123 -0.499 RESID 73 (V): N 128.513 128.513 127.738 0.775 RESID 73 (V): HA 4.199 4.199 4.063 0.136 RESID 73 (V): C 175.369 175.369 174.683 0.686 RESID 73 (V): CA 61.480 61.480 61.480 0.000 RESID 73 (V): CB 33.333 33.333 32.795 0.538 RESID 73 (V): H 8.564 8.564 8.865 -0.301 RESID 74 (E): N 124.842 124.842 125.659 -0.817 RESID 74 (E): HA 5.087 5.087 4.881 0.206 RESID 74 (E): C 174.415 174.415 174.895 -0.480 RESID 74 (E): CA 54.337 54.337 54.712 -0.375 RESID 74 (E): CB 35.157 35.157 33.238 1.919 RESID 74 (E): H 9.011 9.011 8.909 0.102 RESID 75 (N): N 116.136 116.136 120.595 -4.459 RESID 75 (N): HA 6.139 6.139 5.570 0.569 RESID 75 (N): C 172.703 172.703 173.309 -0.606 RESID 75 (N): CA 51.825 51.825 52.375 -0.550 RESID 75 (N): CB 45.896 45.896 42.653 3.243 RESID 75 (N): H 9.424 9.424 9.111 0.313 RESID 76 (Q): N 120.762 120.762 122.693 -1.931 RESID 76 (Q): HA 4.040 4.040 4.256 -0.216 RESID 76 (Q): C 173.113 173.113 174.334 -1.221 RESID 76 (Q): CA 54.223 54.223 54.233 -0.010 RESID 76 (Q): CB 30.348 30.348 30.490 -0.142 RESID 76 (Q): H 7.106 7.106 8.862 -1.756 RESID 77 (W): N 125.598 125.598 126.363 -0.765 RESID 77 (W): HA 5.152 5.152 5.133 0.019 RESID 77 (W): C 175.502 175.502 174.957 0.545 RESID 77 (W): CA 55.764 55.764 55.922 -0.158 RESID 77 (W): CB 29.999 29.999 29.088 0.911 RESID 77 (W): H 8.181 8.181 8.291 -0.110 RESID 78 (G): N 107.901 107.901 107.852 0.049 RESID 78 (G): C 174.611 174.611 175.107 -0.496 RESID 78 (G): CA 44.902 44.902 46.879 -1.977 RESID 78 (G): H 8.778 8.778 8.289 0.489 RESID 79 (G): N 109.844 109.844 108.502 1.342 RESID 79 (G): C 173.782 173.782 173.315 0.467 RESID 79 (G): CA 43.793 43.793 45.076 -1.283 RESID 79 (G): H 8.198 8.198 7.907 0.291 RESID 80 (D): N 115.837 115.837 121.330 -5.493 RESID 80 (D): HA 4.241 4.241 4.888 -0.647 RESID 80 (D): C 177.285 177.285 176.013 1.272 RESID 80 (D): CA 56.183 56.183 53.772 2.411 RESID 80 (D): CB 40.523 40.523 42.155 -1.632 RESID 80 (D): H 8.132 8.132 8.143 -0.011 RESID 81 (S): N 112.690 112.690 122.009 -9.319 RESID 81 (S): HA 4.513 4.513 4.037 0.476 RESID 81 (S): C 173.684 173.684 173.764 -0.080 RESID 81 (S): CA 57.232 57.232 59.461 -2.229 RESID 81 (S): CB 63.170 63.170 62.907 0.263 RESID 81 (S): H 8.179 8.179 8.862 -0.683 RESID 82 (A): N 126.310 126.310 123.092 3.218 RESID 82 (A): HA 4.403 4.403 4.029 0.374 RESID 82 (A): CA 50.466 50.466 52.231 -1.765 RESID 82 (A): CB 18.198 18.198 17.282 0.916 RESID 82 (A): H 7.274 7.274 7.626 -0.352 RESID 83 (P): HA 4.373 4.373 4.220 0.153 RESID 83 (P): C 175.378 175.378 176.149 -0.771 RESID 83 (P): CA 62.327 62.327 63.786 -1.459 RESID 83 (P): CB 32.164 32.164 31.700 0.464 RESID 84 (W): N 120.106 120.106 114.994 5.112 RESID 84 (W): HA 4.271 4.271 4.095 0.176 RESID 84 (W): C 176.358 176.358 174.062 2.296 RESID 84 (W): CA 56.946 56.946 57.186 -0.240 RESID 84 (W): CB 29.716 29.716 27.715 2.001 RESID 84 (W): H 8.329 8.329 7.185 1.144 RESID 85 (H): N 118.543 118.543 122.146 -3.603 RESID 85 (H): HA 4.918 4.918 4.907 0.011 RESID 85 (H): C 174.950 174.950 175.102 -0.152 RESID 85 (H): CA 53.469 53.469 54.973 -1.504 RESID 85 (H): CB 31.673 31.673 32.406 -0.733 RESID 85 (H): H 9.204 9.204 7.944 1.260 RESID 86 (S): N 117.803 117.803 118.301 -0.498 RESID 86 (S): HA 4.412 4.412 4.283 0.129 RESID 86 (S): C 175.691 175.691 174.235 1.456 RESID 86 (S): CA 60.257 60.257 59.598 0.659 RESID 86 (S): CB 63.015 63.015 63.438 -0.423 RESID 86 (S): H 9.168 9.168 8.887 0.281 RESID 87 (G): N 115.773 115.773 110.937 4.836 RESID 87 (G): C 174.288 174.288 173.676 0.612 RESID 87 (G): CA 44.701 44.701 44.868 -0.167 RESID 87 (G): H 9.284 9.284 8.973 0.311 RESID 88 (G): N 109.162 109.162 107.690 1.472 RESID 88 (G): C 171.120 171.120 171.648 -0.528 RESID 88 (G): CA 44.594 44.594 44.932 -0.338 RESID 88 (G): H 8.054 8.054 7.979 0.075 RESID 89 (N): N 117.048 117.048 120.221 -3.173 RESID 89 (N): HA 6.038 6.038 5.581 0.457 RESID 89 (N): C 175.287 175.287 174.740 0.547 RESID 89 (N): CA 51.865 51.865 52.422 -0.557 RESID 89 (N): CB 39.605 39.605 40.643 -1.038 RESID 89 (N): H 8.516 8.516 8.712 -0.196 RESID 90 (W): N 125.844 125.844 125.529 0.315 RESID 90 (W): HA 5.253 5.253 5.140 0.113 RESID 90 (W): C 175.278 175.278 175.101 0.177 RESID 90 (W): CA 54.268 54.268 53.935 0.333 RESID 90 (W): CB 31.958 31.958 32.203 -0.245 RESID 90 (W): H 9.282 9.282 9.249 0.033 RESID 91 (I): N 123.134 123.134 120.850 2.284 RESID 91 (I): HA 5.446 5.446 4.601 0.845 RESID 91 (I): C 175.489 175.489 175.221 0.268 RESID 91 (I): CA 60.826 60.826 61.114 -0.287 RESID 91 (I): CB 39.676 39.676 38.666 1.010 RESID 91 (I): H 9.318 9.318 8.810 0.508 RESID 92 (L): N 123.452 123.452 129.681 -6.229 RESID 92 (L): HA 3.942 3.942 4.075 -0.133 RESID 92 (L): C 173.620 173.620 174.827 -1.207 RESID 92 (L): CA 52.256 52.256 53.710 -1.454 RESID 92 (L): CB 43.508 43.508 41.964 1.544 RESID 92 (L): H 8.463 8.463 9.157 -0.694 RESID 93 (G): N 103.987 103.987 107.400 -3.413 RESID 93 (G): C 172.284 172.284 174.690 -2.406 RESID 93 (G): CA 43.500 43.500 45.408 -1.908 RESID 93 (G): H 2.937 2.937 7.350 -4.413 RESID 94 (S): N 110.274 110.274 117.305 -7.031 RESID 94 (S): HA 4.711 4.711 4.685 0.026 RESID 94 (S): C 174.784 174.784 174.981 -0.197 RESID 94 (S): CA 56.555 56.555 59.113 -2.558 RESID 94 (S): CB 65.051 65.051 64.336 0.715 RESID 94 (S): H 7.919 7.919 8.802 -0.883 RESID 95 (R): N 123.020 123.020 121.933 1.087 RESID 95 (R): HA 4.672 4.672 4.553 0.119 RESID 95 (R): C 176.120 176.120 176.983 -0.863 RESID 95 (R): CA 55.374 55.374 55.021 0.353 RESID 95 (R): CB 31.848 31.848 31.947 -0.099 RESID 95 (R): H 9.148 9.148 7.805 1.343 RESID 96 (E): N 120.357 120.357 123.018 -2.661 RESID 96 (E): HA 4.282 4.282 4.148 0.134 RESID 96 (E): C 176.278 176.278 176.493 -0.215 RESID 96 (E): CA 56.530 56.530 58.825 -2.295 RESID 96 (E): CB 30.153 30.153 29.945 0.208 RESID 96 (E): H 8.610 8.610 8.889 -0.279 RESID 97 (N): N 117.678 117.678 116.358 1.320 RESID 97 (N): HA 4.612 4.612 4.845 -0.233 RESID 97 (N): C 173.949 173.949 173.435 0.514 RESID 97 (N): CA 53.015 53.015 52.810 0.205 RESID 97 (N): CB 38.166 38.166 38.984 -0.818 RESID 97 (N): H 8.533 8.533 8.178 0.355 RESID 98 (Q): N 118.592 118.592 119.382 -0.790 RESID 98 (Q): HA 4.360 4.360 4.523 -0.163 RESID 98 (Q): C 173.116 173.116 173.389 -0.273 RESID 98 (Q): CA 55.628 55.628 55.271 0.357 RESID 98 (Q): CB 30.869 30.869 31.762 -0.893 RESID 98 (Q): H 7.663 7.663 7.645 0.018 RESID 99 (N): N 122.855 122.855 121.834 1.021 RESID 99 (N): HA 5.135 5.135 5.122 0.013 RESID 99 (N): C 175.287 175.287 175.284 0.003 RESID 99 (N): CA 52.990 52.990 52.172 0.818 RESID 99 (N): CB 40.491 40.491 40.506 -0.015 RESID 99 (N): H 8.759 8.759 8.585 0.174 RESID 100 (V): N 121.385 121.385 119.499 1.886 RESID 100 (V): HA 3.748 3.748 3.897 -0.149 RESID 100 (V): C 174.956 174.956 176.788 -1.832 RESID 100 (V): CA 63.843 63.843 64.156 -0.313 RESID 100 (V): CB 32.443 32.443 31.437 1.006 RESID 100 (V): H 8.717 8.717 8.116 0.601 RESID 101 (V): N 112.736 112.736 123.019 -10.283 RESID 101 (V): HA 4.645 4.645 4.442 0.203 RESID 101 (V): C 175.577 175.577 174.479 1.098 RESID 101 (V): CA 59.963 59.963 61.627 -1.664 RESID 101 (V): CB 33.041 33.041 33.502 -0.461 RESID 101 (V): H 8.802 8.802 8.784 0.018 RESID 102 (A): N 122.104 122.104 120.568 1.536 RESID 102 (A): HA 4.807 4.807 5.073 -0.266 RESID 102 (A): C 176.046 176.046 174.985 1.061 RESID 102 (A): CA 53.254 53.254 50.888 2.366 RESID 102 (A): CB 21.625 21.625 22.033 -0.408 RESID 102 (A): H 7.677 7.677 7.615 0.062 RESID 103 (I): N 118.218 118.218 121.749 -3.531 RESID 103 (I): HA 4.027 4.027 4.284 -0.257 RESID 103 (I): C 173.118 173.118 173.824 -0.706 RESID 103 (I): CA 62.227 62.227 60.611 1.615 RESID 103 (I): CB 42.471 42.471 41.484 0.987 RESID 103 (I): H 8.102 8.102 8.605 -0.503 RESID 104 (N): N 125.938 125.938 126.997 -1.059 RESID 104 (N): HA 5.686 5.686 5.402 0.284 RESID 104 (N): C 174.870 174.870 173.522 1.348 RESID 104 (N): CA 52.553 52.553 52.084 0.469 RESID 104 (N): CB 38.852 38.852 40.100 -1.248 RESID 104 (N): H 8.668 8.668 8.947 -0.279 RESID 105 (V): N 114.631 114.631 119.200 -4.569 RESID 105 (V): HA 5.205 5.205 5.142 0.063 RESID 105 (V): C 174.788 174.788 173.374 1.414 RESID 105 (V): CA 57.979 57.979 60.082 -2.103 RESID 105 (V): CB 36.040 36.040 35.536 0.504 RESID 105 (V): H 8.933 8.933 8.822 0.112 RESID 106 (E): N 118.347 118.347 123.002 -4.655 RESID 106 (E): HA 5.080 5.080 5.105 -0.025 RESID 106 (E): C 174.777 174.777 175.693 -0.916 RESID 106 (E): CA 54.967 54.967 54.819 0.148 RESID 106 (E): CB 33.643 33.643 34.099 -0.456 RESID 106 (E): H 8.814 8.814 8.758 0.056 RESID 107 (S): N 115.335 115.335 122.670 -7.335 RESID 107 (S): HA 5.266 5.266 4.595 0.671 RESID 107 (S): C 175.787 175.787 175.886 -0.099 RESID 107 (S): CA 55.888 55.888 60.164 -4.276 RESID 107 (S): CB 65.921 65.921 63.866 2.055 RESID 107 (S): H 8.576 8.576 9.232 -0.656 RESID 108 (G): N 117.567 117.567 106.924 10.643 RESID 108 (G): C 173.959 173.959 173.935 0.024 RESID 108 (G): CA 44.677 44.677 45.294 -0.617 RESID 108 (G): H 9.532 9.532 8.697 0.835 RESID 109 (D): N 122.108 122.108 119.684 2.424 RESID 109 (D): HA 4.801 4.801 4.899 -0.098 RESID 109 (D): C 176.203 176.203 175.096 1.107 RESID 109 (D): CA 52.134 52.134 52.479 -0.345 RESID 109 (D): CB 39.342 39.342 42.949 -3.607 RESID 109 (D): H 8.605 8.605 7.469 1.136 RESID 110 (D): N 116.197 116.197 119.330 -3.133 RESID 110 (D): HA 4.222 4.222 4.767 -0.545 RESID 110 (D): C 175.951 175.951 176.710 -0.759 RESID 110 (D): CA 55.198 55.198 54.086 1.112 RESID 110 (D): CB 38.630 38.630 40.744 -2.114 RESID 110 (D): H 9.087 9.087 8.557 0.530 RESID 111 (G): N 103.841 103.841 107.498 -3.657 RESID 111 (G): C 173.924 173.924 174.943 -1.019 RESID 111 (G): CA 45.163 45.163 45.117 0.046 RESID 111 (G): H 8.930 8.930 7.826 1.104 RESID 112 (Q): N 121.626 121.626 119.661 1.965 RESID 112 (Q): HA 4.070 4.070 4.080 -0.010 RESID 112 (Q): C 176.431 176.431 175.693 0.738 RESID 112 (Q): CA 58.273 58.273 58.855 -0.582 RESID 112 (Q): CB 27.693 27.693 29.602 -1.909 RESID 112 (Q): H 7.351 7.351 8.108 -0.757 RESID 113 (T): N 112.322 112.322 107.962 4.360 RESID 113 (T): HA 5.331 5.331 5.255 0.076 RESID 113 (T): C 174.452 174.452 172.944 1.508 RESID 113 (T): CA 59.739 59.739 59.872 -0.133 RESID 113 (T): CB 71.773 71.773 71.625 0.148 RESID 113 (T): H 10.053 10.053 7.487 2.566 RESID 114 (L): N 122.083 122.083 124.237 -2.154 RESID 114 (L): HA 4.581 4.581 4.679 -0.098 RESID 114 (L): C 175.113 175.113 174.891 0.222 RESID 114 (L): CA 52.905 52.905 54.315 -1.410 RESID 114 (L): CB 47.033 47.033 45.657 1.376 RESID 114 (L): H 8.978 8.978 8.930 0.048 RESID 115 (N): N 118.846 118.846 116.835 2.011 RESID 115 (N): HA 5.770 5.770 5.707 0.063 RESID 115 (N): C 174.788 174.788 174.609 0.179 RESID 115 (N): CA 52.342 52.342 51.920 0.421 RESID 115 (N): CB 43.414 43.414 42.343 1.071 RESID 115 (N): H 8.837 8.837 8.465 0.372 RESID 116 (G): N 109.661 109.661 106.395 3.266 RESID 116 (G): C 172.452 172.452 172.834 -0.382 RESID 116 (G): CA 46.471 46.471 46.233 0.238 RESID 116 (G): H 8.625 8.625 8.945 -0.320 RESID 117 (T): N 120.009 120.009 114.406 5.603 RESID 117 (T): HA 5.556 5.556 5.653 -0.097 RESID 117 (T): C 171.619 171.619 173.096 -1.477 RESID 117 (T): CA 59.373 59.373 60.292 -0.919 RESID 117 (T): CB 72.777 72.777 72.992 -0.215 RESID 117 (T): H 8.911 8.911 9.043 -0.132 RESID 118 (M): N 115.550 115.550 117.678 -2.128 RESID 118 (M): HA 4.889 4.889 5.131 -0.242 RESID 118 (M): C 172.707 172.707 173.941 -1.234 RESID 118 (M): CA 54.714 54.714 54.485 0.229 RESID 118 (M): CB 33.663 33.663 36.826 -3.163 RESID 118 (M): H 9.159 9.159 9.264 -0.105 RESID 119 (T): N 113.716 113.716 116.681 -2.965 RESID 119 (T): HA 4.682 4.682 4.810 -0.128 RESID 119 (T): C 173.952 173.952 173.421 0.531 RESID 119 (T): CA 61.395 61.395 61.736 -0.341 RESID 119 (T): CB 71.746 71.746 71.036 0.710 RESID 119 (T): H 8.685 8.685 8.724 -0.039 RESID 120 (Y): N 129.153 129.153 126.416 2.737 RESID 120 (Y): HA 4.800 4.800 4.675 0.125 RESID 120 (Y): C 175.214 175.214 176.111 -0.897 RESID 120 (Y): CA 58.877 58.877 58.587 0.289 RESID 120 (Y): CB 40.502 40.502 39.645 0.857 RESID 120 (Y): H 10.107 10.107 8.865 1.242 RESID 121 (A): N 119.947 119.947 124.484 -4.537 RESID 121 (A): HA 4.004 4.004 4.283 -0.279 RESID 121 (A): C 178.456 178.456 177.907 0.549 RESID 121 (A): CA 53.956 53.956 53.762 0.194 RESID 121 (A): CB 18.710 18.710 18.946 -0.236 RESID 121 (A): H 8.704 8.704 8.328 0.376 RESID 122 (G): N 111.186 111.186 110.570 0.616 RESID 122 (G): C 173.949 173.949 173.904 0.045 RESID 122 (G): CA 45.002 45.002 45.408 -0.406 RESID 122 (G): H 8.792 8.792 8.677 0.115 RESID 123 (E): N 120.099 120.099 118.974 1.125 RESID 123 (E): HA 4.705 4.705 4.553 0.152 RESID 123 (E): C 175.912 175.912 175.666 0.246 RESID 123 (E): CA 54.414 54.414 54.859 -0.445 RESID 123 (E): CB 32.784 32.784 32.496 0.288 RESID 123 (E): H 8.072 8.072 7.761 0.311 RESID 124 (G): N 105.303 105.303 109.176 -3.873 RESID 124 (G): CA 43.802 43.802 43.948 -0.146 RESID 124 (G): H 7.939 7.939 8.505 -0.566 RESID 125 (P): HA 4.935 4.935 4.968 -0.033 RESID 125 (P): C 177.788 177.788 176.513 1.275 RESID 125 (P): CA 63.131 63.131 62.882 0.249 RESID 125 (P): CB 31.859 31.859 32.591 -0.732 RESID 126 (I): N 117.387 117.387 116.983 0.404 RESID 126 (I): HA 4.899 4.899 4.946 -0.047 RESID 126 (I): C 175.625 175.625 175.530 0.095 RESID 126 (I): CA 59.453 59.453 59.066 0.387 RESID 126 (I): CB 42.548 42.548 41.429 1.119 RESID 126 (I): H 9.599 9.599 8.953 0.646 RESID 127 (G): N 106.753 106.753 107.635 -0.882 RESID 127 (G): C 173.627 173.627 172.719 0.908 RESID 127 (G): CA 46.283 46.283 44.822 1.461 RESID 127 (G): H 8.840 8.840 8.427 0.413 RESID 128 (F): N 124.826 124.826 126.779 -1.953 RESID 128 (F): HA 4.944 4.944 5.252 -0.308 RESID 128 (F): C 173.087 173.087 173.182 -0.095 RESID 128 (F): CA 57.009 57.009 56.741 0.268 RESID 128 (F): CB 43.160 43.160 43.623 -0.463 RESID 128 (F): H 8.924 8.924 9.182 -0.259 RESID 129 (K): N 131.518 131.518 126.193 5.325 RESID 129 (K): HA 4.883 4.883 4.820 0.063 RESID 129 (K): C 173.863 173.863 173.604 0.259 RESID 129 (K): CA 55.735 55.735 54.212 1.523 RESID 129 (K): CB 34.721 34.721 36.190 -1.468 RESID 129 (K): H 8.201 8.201 8.245 -0.044 RESID 130 (G): N 114.030 114.030 111.578 2.452 RESID 130 (G): C 171.951 171.951 172.291 -0.340 RESID 130 (G): CA 43.787 43.787 44.139 -0.352 RESID 130 (G): H 9.325 9.325 8.836 0.489 RESID 131 (T): N 120.583 120.583 119.049 1.534 RESID 131 (T): HA 4.939 4.939 4.771 0.168 RESID 131 (T): C 173.118 173.118 173.424 -0.306 RESID 131 (T): CA 61.266 61.266 61.704 -0.438 RESID 131 (T): CB 70.392 70.392 71.896 -1.504 RESID 131 (T): H 8.916 8.916 8.090 0.826 RESID 132 (L): N 130.774 130.774 129.992 0.782 RESID 132 (L): HA 3.500 3.500 4.270 -0.770 RESID 132 (L): C 176.574 176.574 175.913 0.661 RESID 132 (L): CA 56.187 56.187 54.648 1.539 RESID 132 (L): CB 42.447 42.447 42.978 -0.531 RESID 132 (L): H 8.527 8.527 8.882 -0.355 N HA C CA CB H RESID 4 (Y): 1.929 -0.214 0.614 0.079 -0.730 0.064 RESID 5 (N): 1.834 0.195 1.217 0.430 -1.500 -0.104 RESID 6 (V): 5.471 0.228 0.210 -0.051 0.651 0.225 RESID 7 (E): -3.129 0.026 -0.328 -0.939 2.135 -0.047 RESID 8 (N): -5.958 0.245 -1.011 -1.048 2.187 -0.024 RESID 9 (Q): -1.181 -0.459 -0.634 -0.551 -0.404 -1.953 RESID 10 (W): 3.631 -0.070 -0.119 -0.627 0.134 0.377 RESID 11 (G): -2.156 ----- -1.075 1.180 ----- 0.479 RESID 12 (G): 1.202 ----- 0.173 -1.833 ----- -0.201 RESID 13 (S): -3.766 -0.393 2.126 3.008 -0.484 0.405 RESID 14 (S): 0.252 0.358 0.542 -1.377 0.437 -0.048 RESID 15 (A): 2.318 -0.074 ----- 0.342 -1.011 -0.313 RESID 16 (P): ----- 0.118 0.184 0.368 -0.638 ----- RESID 17 (W): 1.644 -0.312 -0.332 -0.161 -0.912 0.245 RESID 18 (N): -2.260 -0.043 0.383 -0.507 1.628 0.027 RESID 19 (E): -1.802 -0.889 0.115 2.480 -0.360 0.055 RESID 20 (G): 0.401 ----- 1.689 0.050 ----- 0.528 RESID 21 (G): 3.374 ----- -0.131 -1.095 ----- 0.719 RESID 22 (Q): 0.254 1.016 1.871 0.126 -1.419 0.017 RESID 23 (W): 5.831 0.039 ----- 0.675 -0.910 0.439 RESID 24 (E): 1.861 0.546 -0.812 0.354 -0.897 0.563 RESID 25 (I): -1.202 -0.231 1.796 -0.441 -1.025 0.155 RESID 26 (G): 0.305 ----- -2.518 -0.741 ----- -4.231 RESID 27 (S): -4.339 0.354 -0.388 -1.833 0.428 -0.624 RESID 28 (R): 0.902 0.065 1.438 -0.462 -0.324 -0.008 RESID 29 (S): 2.784 -0.234 -0.895 1.398 -0.820 0.117 RESID 30 (D): -2.107 0.071 -1.273 -2.438 -0.527 0.184 RESID 31 (Q): 0.362 -0.028 -0.937 0.070 2.401 -0.707 RESID 32 (N): 1.215 0.203 0.035 -0.775 -0.326 0.058 RESID 33 (V): 1.544 -0.159 -0.976 0.614 0.896 0.334 RESID 34 (V): -7.412 0.208 0.672 -1.809 -0.135 0.615 RESID 35 (A): 1.139 -0.317 1.042 2.145 -0.824 -0.181 RESID 36 (I): -2.729 -0.211 -0.629 1.004 0.781 -0.638 RESID 37 (N): -0.412 -0.211 1.336 0.429 -2.801 -0.143 RESID 38 (V): -4.192 0.310 1.530 -1.889 0.708 0.154 RESID 39 (E): -3.096 -0.232 -0.421 0.772 -0.818 -0.254 RESID 40 (S): -3.732 0.209 0.424 -2.006 2.000 0.033 RESID 41 (G): 8.274 ----- 0.074 -0.366 ----- 0.905 RESID 42 (D): 1.888 -0.014 0.695 -1.129 -3.680 1.081 RESID 43 (D): -4.583 -0.290 -0.137 0.437 -0.788 0.455 RESID 44 (G): -2.900 ----- -0.617 -0.054 ----- 1.283 RESID 45 (Q): 1.826 -0.143 0.578 0.013 -1.111 -1.174 RESID 46 (T): 4.753 0.043 0.940 0.426 1.247 2.577 RESID 47 (L): -5.075 -0.084 0.637 -0.767 3.124 -0.762 RESID 48 (N): -3.699 -0.173 -0.250 0.768 0.543 -0.363 RESID 49 (G): 0.061 ----- -0.097 0.305 ----- -0.219 RESID 50 (T): 2.230 0.318 -0.742 -2.652 1.163 0.005 RESID 51 (M): -11.116 0.101 -1.079 0.497 -2.235 -0.348 RESID 52 (T): -8.365 -0.455 0.384 -0.016 1.267 -0.168 RESID 53 (Y): 3.138 -0.171 -0.394 1.601 -0.727 1.377 RESID 54 (A): -3.359 -0.249 -0.467 0.444 0.072 0.154 RESID 55 (G): -3.211 ----- -1.590 -1.309 ----- 0.098 RESID 56 (E): -3.069 0.573 -1.701 -2.322 2.481 -0.173 RESID 57 (G): -3.920 ----- ----- -0.537 ----- 0.131 RESID 58 (P): ----- -0.288 1.171 0.266 -0.745 ----- RESID 59 (I): 1.336 0.307 1.035 0.419 0.865 0.542 RESID 60 (G): -0.353 ----- 1.363 1.753 ----- 0.624 RESID 61 (F): -0.876 -0.325 -0.311 0.452 -0.066 -0.188 RESID 62 (R): 1.471 -0.213 -0.733 0.699 -1.601 -0.062 RESID 63 (A): -6.233 -0.034 0.644 -0.317 1.697 -0.478 RESID 64 (T): -0.688 -0.355 -0.628 0.171 -0.955 -0.360 RESID 65 (L): 0.576 -0.534 0.125 0.081 -0.317 0.087 RESID 66 (L): 0.275 0.209 0.306 -1.633 -0.391 0.635 RESID 67 (G): 0.961 ----- 0.615 -1.997 ----- -1.159 RESID 68 (N): 2.347 -0.362 -0.277 1.842 -2.093 1.591 RESID 69 (N): -9.271 -0.130 -3.188 -0.562 -0.331 -0.480 RESID 70 (S): -4.715 0.505 0.122 -2.946 -0.312 -0.296 RESID 71 (Y): -0.296 0.124 ----- -0.166 -0.349 -0.194 RESID 72 (E): -0.122 -0.035 0.539 -0.013 -1.500 -0.499 RESID 73 (V): 0.775 0.136 0.686 0.000 0.538 -0.301 RESID 74 (E): -0.817 0.206 -0.480 -0.375 1.919 0.102 RESID 75 (N): -4.459 0.569 -0.606 -0.550 3.243 0.313 RESID 76 (Q): -1.931 -0.216 -1.221 -0.010 -0.142 -1.756 RESID 77 (W): -0.765 0.019 0.545 -0.158 0.911 -0.110 RESID 78 (G): 0.049 ----- -0.496 -1.977 ----- 0.489 RESID 79 (G): 1.342 ----- 0.467 -1.283 ----- 0.291 RESID 80 (D): -5.493 -0.647 1.272 2.411 -1.632 -0.011 RESID 81 (S): -9.319 0.476 -0.080 -2.229 0.263 -0.683 RESID 82 (A): 3.218 0.374 ----- -1.765 0.916 -0.352 RESID 83 (P): ----- 0.153 -0.771 -1.459 0.464 ----- RESID 84 (W): 5.112 0.176 2.296 -0.240 2.001 1.144 RESID 85 (H): -3.603 0.011 -0.152 -1.504 -0.733 1.260 RESID 86 (S): -0.498 0.129 1.456 0.659 -0.423 0.281 RESID 87 (G): 4.836 ----- 0.612 -0.167 ----- 0.311 RESID 88 (G): 1.472 ----- -0.528 -0.338 ----- 0.075 RESID 89 (N): -3.173 0.457 0.547 -0.557 -1.038 -0.196 RESID 90 (W): 0.315 0.113 0.177 0.333 -0.245 0.033 RESID 91 (I): 2.284 0.845 0.268 -0.287 1.010 0.508 RESID 92 (L): -6.229 -0.133 -1.207 -1.454 1.544 -0.694 RESID 93 (G): -3.413 ----- -2.406 -1.908 ----- -4.413 RESID 94 (S): -7.031 0.026 -0.197 -2.558 0.715 -0.883 RESID 95 (R): 1.087 0.119 -0.863 0.353 -0.099 1.343 RESID 96 (E): -2.661 0.134 -0.215 -2.295 0.208 -0.279 RESID 97 (N): 1.320 -0.233 0.514 0.205 -0.818 0.355 RESID 98 (Q): -0.790 -0.163 -0.273 0.357 -0.893 0.018 RESID 99 (N): 1.021 0.013 0.003 0.818 -0.015 0.174 RESID 100 (V): 1.886 -0.149 -1.832 -0.313 1.006 0.601 RESID 101 (V): -10.283 0.203 1.098 -1.664 -0.461 0.018 RESID 102 (A): 1.536 -0.266 1.061 2.366 -0.408 0.062 RESID 103 (I): -3.531 -0.257 -0.706 1.615 0.987 -0.503 RESID 104 (N): -1.059 0.284 1.348 0.469 -1.248 -0.279 RESID 105 (V): -4.569 0.063 1.414 -2.103 0.504 0.112 RESID 106 (E): -4.655 -0.025 -0.916 0.148 -0.456 0.056 RESID 107 (S): -7.335 0.671 -0.099 -4.276 2.055 -0.656 RESID 108 (G): 10.643 ----- 0.024 -0.617 ----- 0.835 RESID 109 (D): 2.424 -0.098 1.107 -0.345 -3.607 1.136 RESID 110 (D): -3.133 -0.545 -0.759 1.112 -2.114 0.530 RESID 111 (G): -3.657 ----- -1.019 0.046 ----- 1.104 RESID 112 (Q): 1.965 -0.010 0.738 -0.582 -1.909 -0.757 RESID 113 (T): 4.360 0.076 1.508 -0.133 0.148 2.566 RESID 114 (L): -2.154 -0.098 0.222 -1.410 1.376 0.048 RESID 115 (N): 2.011 0.063 0.179 0.421 1.071 0.372 RESID 116 (G): 3.266 ----- -0.382 0.238 ----- -0.320 RESID 117 (T): 5.603 -0.097 -1.477 -0.919 -0.215 -0.132 RESID 118 (M): -2.128 -0.242 -1.234 0.229 -3.163 -0.105 RESID 119 (T): -2.965 -0.128 0.531 -0.341 0.710 -0.039 RESID 120 (Y): 2.737 0.125 -0.897 0.289 0.857 1.242 RESID 121 (A): -4.537 -0.279 0.549 0.194 -0.236 0.376 RESID 122 (G): 0.616 ----- 0.045 -0.406 ----- 0.115 RESID 123 (E): 1.125 0.152 0.246 -0.445 0.288 0.311 RESID 124 (G): -3.873 ----- ----- -0.146 ----- -0.566 RESID 125 (P): ----- -0.033 1.275 0.249 -0.732 ----- RESID 126 (I): 0.404 -0.047 0.095 0.387 1.119 0.646 RESID 127 (G): -0.882 ----- 0.908 1.461 ----- 0.413 RESID 128 (F): -1.953 -0.308 -0.095 0.268 -0.463 -0.259 RESID 129 (K): 5.325 0.063 0.259 1.523 -1.468 -0.044 RESID 130 (G): 2.452 ----- -0.340 -0.352 ----- 0.489 RESID 131 (T): 1.534 0.168 -0.306 -0.438 -1.504 0.826 RESID 132 (L): 0.782 -0.770 0.661 1.539 -0.531 -0.355 DATA CS_STAT_INFO N RMS: 3.808 ppm Count: 126 Average Difference: 0.661 +/- 3.765 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 154 Average Difference: -0.033 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 124 Average Difference: -0.050 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 130 Average Difference: 0.234 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 106 Average Difference: 0.068 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.860 ppm Count: 126 Average Difference: -0.051 +/- 0.862 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 122.965 0.237 RESID 3 (L): HA 5.157 5.157 5.106 0.051 RESID 3 (L): C 175.786 175.786 175.360 0.426 RESID 3 (L): CA 54.284 54.284 54.265 0.019 RESID 3 (L): CB 43.330 43.330 43.131 0.199 RESID 3 (L): H 8.711 8.711 8.555 0.156 RESID 4 (Y): N 120.906 120.906 125.792 -4.886 RESID 4 (Y): HA 5.024 5.024 5.100 -0.076 RESID 4 (Y): C 175.953 175.953 175.020 0.933 RESID 4 (Y): CA 56.377 56.377 56.780 -0.403 RESID 4 (Y): CB 41.655 41.655 42.768 -1.113 RESID 4 (Y): H 9.142 9.142 9.489 -0.347 RESID 5 (N): N 120.496 120.496 120.099 0.397 RESID 5 (N): HA 5.116 5.116 4.978 0.138 RESID 5 (N): C 174.953 174.953 173.849 1.104 RESID 5 (N): CA 52.947 52.947 52.638 0.309 RESID 5 (N): CB 38.891 38.891 40.265 -1.374 RESID 5 (N): H 8.787 8.787 9.035 -0.248 RESID 6 (V): N 127.428 127.428 122.774 4.654 RESID 6 (V): HA 4.362 4.362 4.073 0.289 RESID 6 (V): C 174.955 174.955 174.765 0.190 RESID 6 (V): CA 61.433 61.433 61.257 0.176 RESID 6 (V): CB 33.331 33.331 33.367 -0.036 RESID 6 (V): H 8.806 8.806 8.536 0.270 RESID 7 (E): N 124.355 124.355 127.535 -3.180 RESID 7 (E): HA 4.982 4.982 4.999 -0.017 RESID 7 (E): C 174.551 174.551 174.787 -0.236 RESID 7 (E): CA 53.789 53.789 54.911 -1.122 RESID 7 (E): CB 34.567 34.567 33.409 1.158 RESID 7 (E): H 8.800 8.800 8.917 -0.117 RESID 8 (N): N 116.231 116.231 120.917 -4.686 RESID 8 (N): HA 6.041 6.041 5.931 0.110 RESID 8 (N): C 172.709 172.709 173.475 -0.766 RESID 8 (N): CA 51.617 51.617 52.425 -0.808 RESID 8 (N): CB 45.585 45.585 43.831 1.754 RESID 8 (N): H 9.320 9.320 9.344 -0.024 RESID 9 (Q): N 120.762 120.762 121.433 -0.671 RESID 9 (Q): HA 4.174 4.174 4.268 -0.094 RESID 9 (Q): C 173.454 173.454 173.567 -0.113 RESID 9 (Q): CA 53.960 53.960 54.078 -0.118 RESID 9 (Q): CB 30.691 30.691 31.327 -0.636 RESID 9 (Q): H 6.887 6.887 8.541 -1.654 RESID 10 (W): N 127.775 127.775 123.521 4.254 RESID 10 (W): HA 4.988 4.988 5.038 -0.050 RESID 10 (W): C 175.281 175.281 175.708 -0.427 RESID 10 (W): CA 56.293 56.293 56.573 -0.280 RESID 10 (W): CB 29.742 29.742 31.453 -1.711 RESID 10 (W): H 8.518 8.518 7.725 0.793 RESID 11 (G): N 107.838 107.838 109.102 -1.264 RESID 11 (G): C 174.733 174.733 173.979 0.754 RESID 11 (G): CA 44.836 44.836 44.646 0.190 RESID 11 (G): H 8.461 8.461 8.776 -0.315 RESID 12 (G): N 109.696 109.696 106.682 3.014 RESID 12 (G): C 174.133 174.133 174.545 -0.412 RESID 12 (G): CA 43.789 43.789 44.275 -0.486 RESID 12 (G): H 8.138 8.138 7.438 0.700 RESID 13 (S): N 111.308 111.308 115.515 -4.207 RESID 13 (S): HA 4.092 4.092 4.445 -0.353 RESID 13 (S): C 175.622 175.622 175.840 -0.218 RESID 13 (S): CA 60.494 60.494 60.294 0.200 RESID 13 (S): CB 63.028 63.028 63.191 -0.164 RESID 13 (S): H 8.215 8.215 8.655 -0.440 RESID 14 (S): N 115.290 115.290 116.366 -1.076 RESID 14 (S): HA 4.566 4.566 4.285 0.281 RESID 14 (S): C 173.532 173.532 174.186 -0.654 RESID 14 (S): CA 57.317 57.317 59.708 -2.391 RESID 14 (S): CB 63.230 63.230 63.367 -0.137 RESID 14 (S): H 8.213 8.213 8.019 0.194 RESID 15 (A): N 126.470 126.470 124.490 1.980 RESID 15 (A): HA 4.403 4.403 4.408 -0.005 RESID 15 (A): CA 50.464 50.464 49.334 1.130 RESID 15 (A): CB 18.229 18.229 18.326 -0.097 RESID 15 (A): H 7.308 7.308 7.330 -0.022 RESID 16 (P): HA 4.409 4.409 4.290 0.119 RESID 16 (P): C 175.627 175.627 175.530 0.097 RESID 16 (P): CA 62.392 62.392 62.225 0.167 RESID 16 (P): CB 32.137 32.137 32.648 -0.511 RESID 17 (W): N 120.228 120.228 119.482 0.746 RESID 17 (W): HA 4.318 4.318 4.639 -0.321 RESID 17 (W): C 175.951 175.951 176.310 -0.359 RESID 17 (W): CA 56.915 56.915 57.064 -0.149 RESID 17 (W): CB 29.409 29.409 30.517 -1.108 RESID 17 (W): H 8.380 8.380 8.178 0.202 RESID 18 (N): N 120.663 120.663 121.570 -0.907 RESID 18 (N): HA 5.086 5.086 5.181 -0.095 RESID 18 (N): C 174.793 174.793 174.323 0.470 RESID 18 (N): CA 51.601 51.601 52.361 -0.759 RESID 18 (N): CB 42.648 42.648 42.431 0.217 RESID 18 (N): H 9.094 9.094 8.840 0.254 RESID 19 (E): N 122.202 122.202 121.874 0.328 RESID 19 (E): HA 4.139 4.139 4.435 -0.296 RESID 19 (E): C 176.869 176.869 176.641 0.228 RESID 19 (E): CA 58.600 58.600 57.107 1.493 RESID 19 (E): CB 29.382 29.382 29.483 -0.101 RESID 19 (E): H 9.013 9.013 8.819 0.194 RESID 20 (G): N 112.893 112.893 110.694 2.199 RESID 20 (G): C 174.878 174.878 173.652 1.226 RESID 20 (G): CA 44.995 44.995 44.147 0.848 RESID 20 (G): H 8.926 8.926 8.991 -0.065 RESID 21 (G): N 110.354 110.354 108.188 2.166 RESID 21 (G): C 171.623 171.623 171.891 -0.268 RESID 21 (G): CA 44.398 44.398 44.901 -0.503 RESID 21 (G): H 8.258 8.258 8.055 0.203 RESID 22 (Q): N 117.541 117.541 118.736 -1.195 RESID 22 (Q): HA 5.677 5.677 4.570 1.107 RESID 22 (Q): C 175.957 175.957 174.213 1.744 RESID 22 (Q): CA 54.944 54.944 54.722 0.222 RESID 22 (Q): CB 31.085 31.085 32.317 -1.232 RESID 22 (Q): H 8.564 8.564 8.307 0.257 RESID 23 (W): N 127.208 127.208 120.629 6.579 RESID 23 (W): HA 5.199 5.199 5.108 0.091 RESID 23 (W): CA 54.531 54.531 54.653 -0.122 RESID 23 (W): CB 31.683 31.683 32.934 -1.251 RESID 23 (W): H 9.347 9.347 8.913 0.434 RESID 24 (E): N 123.504 123.504 121.055 2.449 RESID 24 (E): HA 5.508 5.508 5.455 0.053 RESID 24 (E): C 174.222 174.222 175.393 -1.171 RESID 24 (E): CA 55.591 55.591 55.156 0.435 RESID 24 (E): CB 30.615 30.615 32.592 -1.976 RESID 24 (E): H 9.296 9.296 8.593 0.703 RESID 25 (I): N 123.447 123.447 126.629 -3.182 RESID 25 (I): HA 3.436 3.436 3.695 -0.259 RESID 25 (I): C 175.790 175.790 174.457 1.333 RESID 25 (I): CA 59.627 59.627 59.966 -0.339 RESID 25 (I): CB 40.952 40.952 40.410 0.541 RESID 25 (I): H 8.635 8.635 8.279 0.356 RESID 26 (G): N 111.544 111.544 113.056 -1.512 RESID 26 (G): C 172.122 172.122 174.367 -2.245 RESID 26 (G): CA 44.078 44.078 44.201 -0.123 RESID 26 (G): H 3.381 3.381 6.379 -2.998 RESID 27 (S): N 112.279 112.279 119.225 -6.946 RESID 27 (S): HA 4.876 4.876 4.385 0.491 RESID 27 (S): C 174.113 174.113 175.524 -1.411 RESID 27 (S): CA 56.954 56.954 61.531 -4.577 RESID 27 (S): CB 64.554 64.554 63.958 0.596 RESID 27 (S): H 8.212 8.212 9.035 -0.823 RESID 28 (R): N 120.872 120.872 122.131 -1.259 RESID 28 (R): HA 4.763 4.763 4.323 0.440 RESID 28 (R): C 176.119 176.119 176.300 -0.181 RESID 28 (R): CA 55.117 55.117 56.723 -1.606 RESID 28 (R): CB 31.830 31.830 30.939 0.890 RESID 28 (R): H 7.849 7.849 8.714 -0.865 RESID 29 (S): N 118.985 118.985 117.636 1.349 RESID 29 (S): HA 4.192 4.192 4.580 -0.388 RESID 29 (S): C 174.622 174.622 174.667 -0.045 RESID 29 (S): CA 60.072 60.072 59.555 0.517 RESID 29 (S): CB 62.876 62.876 63.474 -0.598 RESID 29 (S): H 8.892 8.892 8.608 0.284 RESID 30 (D): N 117.632 117.632 119.446 -1.814 RESID 30 (D): HA 4.618 4.618 4.673 -0.055 RESID 30 (D): C 175.101 175.101 175.839 -0.738 RESID 30 (D): CA 53.052 53.052 54.728 -1.676 RESID 30 (D): CB 40.523 40.523 41.337 -0.814 RESID 30 (D): H 8.441 8.441 8.232 0.209 RESID 31 (Q): N 118.273 118.273 118.906 -0.633 RESID 31 (Q): HA 4.485 4.485 4.399 0.086 RESID 31 (Q): C 173.453 173.453 174.114 -0.661 RESID 31 (Q): CA 54.868 54.868 55.249 -0.381 RESID 31 (Q): CB 33.249 33.249 29.923 3.326 RESID 31 (Q): H 7.029 7.029 7.632 -0.603 RESID 32 (N): N 120.865 120.865 122.960 -2.095 RESID 32 (N): HA 5.120 5.120 4.927 0.193 RESID 32 (N): C 175.198 175.198 174.621 0.577 RESID 32 (N): CA 51.869 51.869 52.265 -0.396 RESID 32 (N): CB 39.630 39.630 40.648 -1.018 RESID 32 (N): H 8.713 8.713 8.633 0.080 RESID 33 (V): N 122.111 122.111 120.257 1.854 RESID 33 (V): HA 3.705 3.705 4.222 -0.517 RESID 33 (V): C 174.950 174.950 176.263 -1.313 RESID 33 (V): CA 63.847 63.847 62.968 0.880 RESID 33 (V): CB 32.350 32.350 32.542 -0.193 RESID 33 (V): H 8.542 8.542 8.760 -0.218 RESID 34 (V): N 113.282 113.282 122.354 -9.072 RESID 34 (V): HA 4.645 4.645 4.397 0.248 RESID 34 (V): C 175.574 175.574 174.859 0.715 RESID 34 (V): CA 59.974 59.974 61.770 -1.796 RESID 34 (V): CB 33.029 33.029 33.001 0.028 RESID 34 (V): H 8.744 8.744 8.986 -0.242 RESID 35 (A): N 122.102 122.102 120.883 1.219 RESID 35 (A): HA 4.803 4.803 5.042 -0.239 RESID 35 (A): C 175.947 175.947 175.051 0.896 RESID 35 (A): CA 53.250 53.250 50.694 2.556 RESID 35 (A): CB 21.628 21.628 22.207 -0.579 RESID 35 (A): H 7.677 7.677 7.793 -0.116 RESID 36 (I): N 118.005 118.005 122.037 -4.032 RESID 36 (I): HA 4.028 4.028 4.257 -0.229 RESID 36 (I): C 173.116 173.116 173.723 -0.607 RESID 36 (I): CA 62.182 62.182 61.166 1.016 RESID 36 (I): CB 42.485 42.485 41.293 1.192 RESID 36 (I): H 8.126 8.126 8.815 -0.689 RESID 37 (N): N 125.632 125.632 126.629 -0.997 RESID 37 (N): HA 5.681 5.681 5.689 -0.008 RESID 37 (N): C 174.854 174.854 173.369 1.485 RESID 37 (N): CA 52.530 52.530 51.938 0.592 RESID 37 (N): CB 38.853 38.853 41.359 -2.506 RESID 37 (N): H 8.577 8.577 8.977 -0.400 RESID 38 (V): N 114.223 114.223 119.591 -5.368 RESID 38 (V): HA 5.203 5.203 4.896 0.307 RESID 38 (V): C 174.854 174.854 173.117 1.737 RESID 38 (V): CA 57.980 57.980 59.925 -1.945 RESID 38 (V): CB 36.044 36.044 35.253 0.791 RESID 38 (V): H 8.874 8.874 8.756 0.118 RESID 39 (E): N 118.277 118.277 121.848 -3.571 RESID 39 (E): HA 5.082 5.082 5.248 -0.166 RESID 39 (E): C 174.548 174.548 174.986 -0.438 RESID 39 (E): CA 54.993 54.993 54.172 0.821 RESID 39 (E): CB 33.578 33.578 34.335 -0.757 RESID 39 (E): H 8.761 8.761 8.993 -0.232 RESID 40 (S): N 114.960 114.960 119.394 -4.434 RESID 40 (S): HA 5.265 5.265 4.757 0.508 RESID 40 (S): C 175.783 175.783 175.595 0.188 RESID 40 (S): CA 55.880 55.880 58.343 -2.463 RESID 40 (S): CB 65.911 65.911 63.807 2.104 RESID 40 (S): H 8.500 8.500 8.358 0.142 RESID 41 (G): N 117.567 117.567 113.239 4.328 RESID 41 (G): C 174.119 174.119 174.428 -0.309 RESID 41 (G): CA 44.688 44.688 45.193 -0.505 RESID 41 (G): H 9.533 9.533 8.419 1.114 RESID 42 (D): N 122.141 122.141 121.118 1.023 RESID 42 (D): HA 4.800 4.800 4.969 -0.169 RESID 42 (D): C 176.121 176.121 175.059 1.062 RESID 42 (D): CA 52.146 52.146 53.493 -1.347 RESID 42 (D): CB 39.354 39.354 41.428 -2.074 RESID 42 (D): H 8.644 8.644 7.649 0.995 RESID 43 (D): N 116.025 116.025 121.534 -5.509 RESID 43 (D): HA 4.229 4.229 4.303 -0.074 RESID 43 (D): C 176.018 176.018 176.385 -0.367 RESID 43 (D): CA 55.249 55.249 55.315 -0.066 RESID 43 (D): CB 38.559 38.559 39.797 -1.238 RESID 43 (D): H 9.111 9.111 8.751 0.360 RESID 44 (G): N 104.263 104.263 103.794 0.469 RESID 44 (G): C 173.922 173.922 174.389 -0.467 RESID 44 (G): CA 45.301 45.301 45.191 0.110 RESID 44 (G): H 9.063 9.063 8.434 0.629 RESID 45 (Q): N 121.691 121.691 121.553 0.138 RESID 45 (Q): HA 4.086 4.086 4.214 -0.128 RESID 45 (Q): C 176.284 176.284 175.447 0.837 RESID 45 (Q): CA 58.118 58.118 57.739 0.379 RESID 45 (Q): CB 27.674 27.674 29.844 -2.170 RESID 45 (Q): H 7.356 7.356 8.388 -1.032 RESID 46 (T): N 111.843 111.843 107.690 4.153 RESID 46 (T): HA 5.355 5.355 5.458 -0.103 RESID 46 (T): C 174.451 174.451 173.331 1.120 RESID 46 (T): CA 59.644 59.644 59.331 0.313 RESID 46 (T): CB 72.714 72.714 71.976 0.738 RESID 46 (T): H 10.123 10.123 7.388 2.735 RESID 47 (L): N 119.302 119.302 123.126 -3.824 RESID 47 (L): HA 4.807 4.807 4.816 -0.009 RESID 47 (L): C 175.487 175.487 174.928 0.559 RESID 47 (L): CA 53.070 53.070 53.854 -0.784 RESID 47 (L): CB 48.003 48.003 44.820 3.183 RESID 47 (L): H 8.364 8.364 8.955 -0.591 RESID 48 (N): N 116.844 116.844 120.498 -3.654 RESID 48 (N): HA 5.729 5.729 6.055 -0.326 RESID 48 (N): C 174.460 174.460 174.778 -0.318 RESID 48 (N): CA 52.739 52.739 51.810 0.929 RESID 48 (N): CB 43.413 43.413 42.857 0.556 RESID 48 (N): H 8.748 8.748 8.871 -0.123 RESID 49 (G): N 109.417 109.417 109.643 -0.226 RESID 49 (G): C 172.126 172.126 172.166 -0.040 RESID 49 (G): CA 46.491 46.491 46.243 0.248 RESID 49 (G): H 8.744 8.744 8.836 -0.092 RESID 50 (T): N 119.162 119.162 117.308 1.854 RESID 50 (T): HA 5.556 5.556 5.463 0.093 RESID 50 (T): C 171.790 171.790 172.766 -0.976 RESID 50 (T): CA 59.371 59.371 62.129 -2.757 RESID 50 (T): CB 72.799 72.799 71.952 0.847 RESID 50 (T): H 8.799 8.799 8.868 -0.069 RESID 51 (M): N 115.232 115.232 126.604 -11.372 RESID 51 (M): HA 4.886 4.886 5.095 -0.209 RESID 51 (M): C 172.708 172.708 173.585 -0.877 RESID 51 (M): CA 54.722 54.722 53.663 1.059 RESID 51 (M): CB 34.557 34.557 37.394 -2.837 RESID 51 (M): H 9.062 9.062 9.467 -0.405 RESID 52 (T): N 113.697 113.697 122.453 -8.756 RESID 52 (T): HA 4.682 4.682 4.765 -0.083 RESID 52 (T): C 173.952 173.952 173.411 0.541 RESID 52 (T): CA 61.395 61.395 61.163 0.232 RESID 52 (T): CB 71.734 71.734 71.250 0.484 RESID 52 (T): H 8.685 8.685 8.854 -0.169 RESID 53 (Y): N 129.086 129.086 125.308 3.778 RESID 53 (Y): HA 4.800 4.800 4.783 0.017 RESID 53 (Y): C 175.214 175.214 176.433 -1.219 RESID 53 (Y): CA 58.881 58.881 58.214 0.667 RESID 53 (Y): CB 40.512 40.512 39.746 0.766 RESID 53 (Y): H 10.112 10.112 8.980 1.132 RESID 54 (A): N 119.947 119.947 123.883 -3.936 RESID 54 (A): HA 4.002 4.002 4.253 -0.251 RESID 54 (A): C 178.285 178.285 177.807 0.478 RESID 54 (A): CA 53.971 53.971 53.268 0.703 RESID 54 (A): CB 18.717 18.717 17.961 0.756 RESID 54 (A): H 8.704 8.704 8.624 0.080 RESID 55 (G): N 110.940 110.940 112.195 -1.255 RESID 55 (G): C 173.903 173.903 174.256 -0.353 RESID 55 (G): CA 45.016 45.016 45.195 -0.179 RESID 55 (G): H 8.745 8.745 8.532 0.213 RESID 56 (E): N 120.073 120.073 120.009 0.064 RESID 56 (E): HA 4.709 4.709 4.628 0.081 RESID 56 (E): C 175.906 175.906 175.991 -0.085 RESID 56 (E): CA 54.423 54.423 55.066 -0.644 RESID 56 (E): CB 32.824 32.824 32.275 0.549 RESID 56 (E): H 8.039 8.039 7.805 0.234 RESID 57 (G): N 105.298 105.298 108.864 -3.566 RESID 57 (G): CA 43.802 43.802 43.835 -0.033 RESID 57 (G): H 7.937 7.937 8.459 -0.522 RESID 58 (P): HA 4.934 4.934 4.569 0.365 RESID 58 (P): C 177.785 177.785 176.401 1.384 RESID 58 (P): CA 63.132 63.132 63.075 0.057 RESID 58 (P): CB 31.840 31.840 32.399 -0.559 RESID 59 (I): N 117.386 117.386 116.516 0.870 RESID 59 (I): HA 4.988 4.988 4.745 0.243 RESID 59 (I): C 175.688 175.688 175.019 0.669 RESID 59 (I): CA 59.543 59.543 59.037 0.506 RESID 59 (I): CB 42.288 42.288 41.503 0.785 RESID 59 (I): H 9.600 9.600 8.947 0.653 RESID 60 (G): N 107.164 107.164 107.729 -0.565 RESID 60 (G): C 173.787 173.787 172.428 1.359 RESID 60 (G): CA 46.235 46.235 44.080 2.155 RESID 60 (G): H 8.957 8.957 8.442 0.515 RESID 61 (F): N 124.597 124.597 126.219 -1.622 RESID 61 (F): HA 5.223 5.223 5.190 0.033 RESID 61 (F): C 173.126 173.126 173.429 -0.303 RESID 61 (F): CA 56.861 56.861 56.542 0.319 RESID 61 (F): CB 43.217 43.217 42.894 0.323 RESID 61 (F): H 8.788 8.788 9.197 -0.409 RESID 62 (R): N 129.706 129.706 128.508 1.198 RESID 62 (R): HA 5.132 5.132 5.296 -0.164 RESID 62 (R): C 172.456 172.456 173.166 -0.710 RESID 62 (R): CA 54.954 54.954 53.737 1.217 RESID 62 (R): CB 32.870 32.870 34.045 -1.175 RESID 62 (R): H 8.405 8.405 8.592 -0.187 RESID 63 (A): N 122.744 122.744 129.415 -6.671 RESID 63 (A): HA 5.345 5.345 5.373 -0.028 RESID 63 (A): C 176.120 176.120 175.488 0.632 RESID 63 (A): CA 49.919 49.919 50.179 -0.260 RESID 63 (A): CB 24.773 24.773 22.970 1.803 RESID 63 (A): H 8.628 8.628 8.848 -0.220 RESID 64 (T): N 116.855 116.855 118.993 -2.138 RESID 64 (T): HA 4.848 4.848 5.022 -0.174 RESID 64 (T): C 172.957 172.957 173.907 -0.950 RESID 64 (T): CA 61.211 61.211 61.418 -0.207 RESID 64 (T): CB 71.064 71.064 71.119 -0.055 RESID 64 (T): H 8.315 8.315 8.671 -0.356 RESID 65 (L): N 129.360 129.360 128.238 1.122 RESID 65 (L): HA 3.362 3.362 3.924 -0.562 RESID 65 (L): C 176.459 176.459 176.005 0.454 RESID 65 (L): CA 55.687 55.687 55.140 0.547 RESID 65 (L): CB 41.711 41.711 41.548 0.163 RESID 65 (L): H 8.877 8.877 8.894 -0.017 RESID 66 (L): N 128.683 128.683 126.456 2.227 RESID 66 (L): HA 4.376 4.376 4.177 0.199 RESID 66 (L): C 177.621 177.621 177.809 -0.188 RESID 66 (L): CA 54.700 54.700 56.108 -1.408 RESID 66 (L): CB 42.302 42.302 42.147 0.155 RESID 66 (L): H 9.320 9.320 8.938 0.382 RESID 67 (G): N 105.361 105.361 104.019 1.342 RESID 67 (G): C 173.618 173.618 173.999 -0.381 RESID 67 (G): CA 43.367 43.367 44.892 -1.525 RESID 67 (G): H 6.639 6.639 8.173 -1.534 RESID 68 (N): N 121.848 121.848 118.494 3.354 RESID 68 (N): HA 4.331 4.331 4.792 -0.461 RESID 68 (N): C 174.316 174.316 175.307 -0.991 RESID 68 (N): CA 54.552 54.552 51.091 3.461 RESID 68 (N): CB 37.165 37.165 38.980 -1.815 RESID 68 (N): H 9.236 9.236 8.160 1.076 RESID 69 (N): N 109.509 109.509 114.143 -4.634 RESID 69 (N): HA 4.080 4.080 4.144 -0.064 RESID 69 (N): C 171.456 171.456 173.698 -2.242 RESID 69 (N): CA 55.750 55.750 54.978 0.771 RESID 69 (N): CB 37.306 37.306 37.343 -0.037 RESID 69 (N): H 8.651 8.651 8.717 -0.066 RESID 70 (S): N 113.479 113.479 114.670 -1.191 RESID 70 (S): HA 5.437 5.437 5.138 0.299 RESID 70 (S): C 173.750 173.750 173.225 0.525 RESID 70 (S): CA 57.139 57.139 58.565 -1.426 RESID 70 (S): CB 63.818 63.818 64.897 -1.079 RESID 70 (S): H 7.693 7.693 7.310 0.383 RESID 71 (Y): N 123.132 123.132 123.119 0.013 RESID 71 (Y): HA 5.143 5.143 5.206 -0.063 RESID 71 (Y): CA 56.648 56.648 56.517 0.131 RESID 71 (Y): CB 42.445 42.445 42.001 0.444 RESID 71 (Y): H 9.326 9.326 9.606 -0.280 RESID 72 (E): N 122.396 122.396 123.449 -1.053 RESID 72 (E): HA 4.806 4.806 4.764 0.042 RESID 72 (E): C 175.698 175.698 175.234 0.464 RESID 72 (E): CA 55.167 55.167 55.640 -0.473 RESID 72 (E): CB 30.184 30.184 31.381 -1.197 RESID 72 (E): H 8.624 8.624 9.043 -0.419 RESID 73 (V): N 128.513 128.513 127.760 0.753 RESID 73 (V): HA 4.199 4.199 4.689 -0.490 RESID 73 (V): C 175.369 175.369 174.975 0.394 RESID 73 (V): CA 61.480 61.480 60.267 1.213 RESID 73 (V): CB 33.333 33.333 32.988 0.345 RESID 73 (V): H 8.564 8.564 9.137 -0.573 RESID 74 (E): N 124.842 124.842 125.964 -1.122 RESID 74 (E): HA 5.087 5.087 5.024 0.063 RESID 74 (E): C 174.415 174.415 175.094 -0.679 RESID 74 (E): CA 54.337 54.337 54.871 -0.534 RESID 74 (E): CB 35.157 35.157 33.412 1.745 RESID 74 (E): H 9.011 9.011 9.017 -0.006 RESID 75 (N): N 116.136 116.136 121.257 -5.121 RESID 75 (N): HA 6.139 6.139 5.680 0.459 RESID 75 (N): C 172.703 172.703 173.709 -1.006 RESID 75 (N): CA 51.825 51.825 51.819 0.006 RESID 75 (N): CB 45.896 45.896 42.217 3.679 RESID 75 (N): H 9.424 9.424 9.192 0.232 RESID 76 (Q): N 120.762 120.762 123.777 -3.015 RESID 76 (Q): HA 4.040 4.040 4.251 -0.211 RESID 76 (Q): C 173.113 173.113 174.006 -0.893 RESID 76 (Q): CA 54.223 54.223 54.027 0.196 RESID 76 (Q): CB 30.348 30.348 30.532 -0.183 RESID 76 (Q): H 7.106 7.106 8.578 -1.472 RESID 77 (W): N 125.598 125.598 124.599 0.999 RESID 77 (W): HA 5.152 5.152 5.054 0.098 RESID 77 (W): C 175.502 175.502 175.821 -0.319 RESID 77 (W): CA 55.764 55.764 56.655 -0.891 RESID 77 (W): CB 29.999 29.999 30.901 -0.902 RESID 77 (W): H 8.181 8.181 7.992 0.189 RESID 78 (G): N 107.901 107.901 108.098 -0.197 RESID 78 (G): C 174.611 174.611 174.087 0.524 RESID 78 (G): CA 44.902 44.902 45.157 -0.255 RESID 78 (G): H 8.778 8.778 8.887 -0.109 RESID 79 (G): N 109.844 109.844 107.326 2.518 RESID 79 (G): C 173.782 173.782 172.275 1.507 RESID 79 (G): CA 43.793 43.793 44.248 -0.455 RESID 79 (G): H 8.198 8.198 7.862 0.336 RESID 80 (D): N 115.837 115.837 118.586 -2.749 RESID 80 (D): HA 4.241 4.241 4.461 -0.220 RESID 80 (D): C 177.285 177.285 176.863 0.422 RESID 80 (D): CA 56.183 56.183 54.039 2.144 RESID 80 (D): CB 40.523 40.523 41.416 -0.893 RESID 80 (D): H 8.132 8.132 8.217 -0.085 RESID 81 (S): N 112.690 112.690 116.926 -4.236 RESID 81 (S): HA 4.513 4.513 3.949 0.564 RESID 81 (S): C 173.684 173.684 173.997 -0.313 RESID 81 (S): CA 57.232 57.232 59.907 -2.675 RESID 81 (S): CB 63.170 63.170 62.799 0.371 RESID 81 (S): H 8.179 8.179 8.549 -0.370 RESID 82 (A): N 126.310 126.310 124.417 1.893 RESID 82 (A): HA 4.403 4.403 4.023 0.380 RESID 82 (A): CA 50.466 50.466 52.264 -1.798 RESID 82 (A): CB 18.198 18.198 17.923 0.275 RESID 82 (A): H 7.274 7.274 7.848 -0.574 RESID 83 (P): HA 4.373 4.373 4.394 -0.021 RESID 83 (P): C 175.378 175.378 175.593 -0.215 RESID 83 (P): CA 62.327 62.327 62.579 -0.252 RESID 83 (P): CB 32.164 32.164 32.223 -0.059 RESID 84 (W): N 120.106 120.106 120.116 -0.010 RESID 84 (W): HA 4.271 4.271 4.505 -0.234 RESID 84 (W): C 176.358 176.358 175.721 0.637 RESID 84 (W): CA 56.946 56.946 56.448 0.498 RESID 84 (W): CB 29.716 29.716 30.711 -0.995 RESID 84 (W): H 8.329 8.329 8.055 0.274 RESID 85 (H): N 118.543 118.543 121.165 -2.622 RESID 85 (H): HA 4.918 4.918 4.923 -0.005 RESID 85 (H): C 174.950 174.950 175.124 -0.174 RESID 85 (H): CA 53.469 53.469 55.105 -1.637 RESID 85 (H): CB 31.673 31.673 32.322 -0.649 RESID 85 (H): H 9.204 9.204 8.730 0.474 RESID 86 (S): N 117.803 117.803 118.566 -0.763 RESID 86 (S): HA 4.412 4.412 4.286 0.126 RESID 86 (S): C 175.691 175.691 174.584 1.107 RESID 86 (S): CA 60.257 60.257 58.898 1.359 RESID 86 (S): CB 63.015 63.015 63.198 -0.183 RESID 86 (S): H 9.168 9.168 8.819 0.349 RESID 87 (G): N 115.773 115.773 112.639 3.134 RESID 87 (G): C 174.288 174.288 174.123 0.165 RESID 87 (G): CA 44.701 44.701 44.792 -0.091 RESID 87 (G): H 9.284 9.284 8.803 0.481 RESID 88 (G): N 109.162 109.162 109.228 -0.066 RESID 88 (G): C 171.120 171.120 172.058 -0.938 RESID 88 (G): CA 44.594 44.594 45.386 -0.792 RESID 88 (G): H 8.054 8.054 8.041 0.013 RESID 89 (N): N 117.048 117.048 119.852 -2.804 RESID 89 (N): HA 6.038 6.038 5.600 0.438 RESID 89 (N): C 175.287 175.287 174.764 0.523 RESID 89 (N): CA 51.865 51.865 52.330 -0.465 RESID 89 (N): CB 39.605 39.605 40.102 -0.498 RESID 89 (N): H 8.516 8.516 8.670 -0.154 RESID 90 (W): N 125.844 125.844 126.170 -0.326 RESID 90 (W): HA 5.253 5.253 5.113 0.140 RESID 90 (W): C 175.278 175.278 175.278 0.000 RESID 90 (W): CA 54.268 54.268 54.340 -0.072 RESID 90 (W): CB 31.958 31.958 31.819 0.139 RESID 90 (W): H 9.282 9.282 9.341 -0.059 RESID 91 (I): N 123.134 123.134 121.041 2.093 RESID 91 (I): HA 5.446 5.446 4.711 0.735 RESID 91 (I): C 175.489 175.489 175.270 0.219 RESID 91 (I): CA 60.826 60.826 61.121 -0.295 RESID 91 (I): CB 39.676 39.676 38.963 0.713 RESID 91 (I): H 9.318 9.318 8.740 0.578 RESID 92 (L): N 123.452 123.452 129.686 -6.234 RESID 92 (L): HA 3.942 3.942 3.822 0.120 RESID 92 (L): C 173.620 173.620 174.524 -0.904 RESID 92 (L): CA 52.256 52.256 53.763 -1.507 RESID 92 (L): CB 43.508 43.508 42.340 1.168 RESID 92 (L): H 8.463 8.463 9.181 -0.718 RESID 93 (G): N 103.987 103.987 107.476 -3.489 RESID 93 (G): C 172.284 172.284 173.795 -1.511 RESID 93 (G): CA 43.500 43.500 45.556 -2.057 RESID 93 (G): H 2.937 2.937 6.948 -4.011 RESID 94 (S): N 110.274 110.274 116.964 -6.690 RESID 94 (S): HA 4.711 4.711 4.917 -0.206 RESID 94 (S): C 174.784 174.784 174.934 -0.150 RESID 94 (S): CA 56.555 56.555 58.234 -1.679 RESID 94 (S): CB 65.051 65.051 65.334 -0.283 RESID 94 (S): H 7.919 7.919 9.472 -1.553 RESID 95 (R): N 123.020 123.020 122.238 0.782 RESID 95 (R): HA 4.672 4.672 4.504 0.168 RESID 95 (R): C 176.120 176.120 177.478 -1.358 RESID 95 (R): CA 55.374 55.374 55.189 0.185 RESID 95 (R): CB 31.848 31.848 31.556 0.292 RESID 95 (R): H 9.148 9.148 7.802 1.346 RESID 96 (E): N 120.357 120.357 123.797 -3.440 RESID 96 (E): HA 4.282 4.282 4.045 0.237 RESID 96 (E): C 176.278 176.278 176.362 -0.084 RESID 96 (E): CA 56.530 56.530 58.742 -2.212 RESID 96 (E): CB 30.153 30.153 29.377 0.776 RESID 96 (E): H 8.610 8.610 9.035 -0.425 RESID 97 (N): N 117.678 117.678 115.252 2.426 RESID 97 (N): HA 4.612 4.612 4.773 -0.161 RESID 97 (N): C 173.949 173.949 173.843 0.106 RESID 97 (N): CA 53.015 53.015 52.027 0.988 RESID 97 (N): CB 38.166 38.166 37.925 0.241 RESID 97 (N): H 8.533 8.533 8.310 0.223 RESID 98 (Q): N 118.592 118.592 119.457 -0.865 RESID 98 (Q): HA 4.360 4.360 4.529 -0.169 RESID 98 (Q): C 173.116 173.116 173.698 -0.582 RESID 98 (Q): CA 55.628 55.628 55.711 -0.083 RESID 98 (Q): CB 30.869 30.869 31.532 -0.663 RESID 98 (Q): H 7.663 7.663 7.490 0.173 RESID 99 (N): N 122.855 122.855 121.695 1.160 RESID 99 (N): HA 5.135 5.135 5.063 0.072 RESID 99 (N): C 175.287 175.287 175.136 0.151 RESID 99 (N): CA 52.990 52.990 52.284 0.706 RESID 99 (N): CB 40.491 40.491 40.597 -0.106 RESID 99 (N): H 8.759 8.759 8.685 0.074 RESID 100 (V): N 121.385 121.385 119.796 1.589 RESID 100 (V): HA 3.748 3.748 3.632 0.116 RESID 100 (V): C 174.956 174.956 176.550 -1.594 RESID 100 (V): CA 63.843 63.843 63.780 0.063 RESID 100 (V): CB 32.443 32.443 31.340 1.103 RESID 100 (V): H 8.717 8.717 8.097 0.620 RESID 101 (V): N 112.736 112.736 121.432 -8.696 RESID 101 (V): HA 4.645 4.645 4.481 0.164 RESID 101 (V): C 175.577 175.577 174.908 0.669 RESID 101 (V): CA 59.963 59.963 61.623 -1.660 RESID 101 (V): CB 33.041 33.041 33.649 -0.608 RESID 101 (V): H 8.802 8.802 8.491 0.311 RESID 102 (A): N 122.104 122.104 122.738 -0.634 RESID 102 (A): HA 4.807 4.807 5.146 -0.339 RESID 102 (A): C 176.046 176.046 175.081 0.965 RESID 102 (A): CA 53.254 53.254 50.400 2.854 RESID 102 (A): CB 21.625 21.625 21.913 -0.288 RESID 102 (A): H 7.677 7.677 7.883 -0.206 RESID 103 (I): N 118.218 118.218 123.471 -5.253 RESID 103 (I): HA 4.027 4.027 4.450 -0.423 RESID 103 (I): C 173.118 173.118 173.979 -0.861 RESID 103 (I): CA 62.227 62.227 60.496 1.731 RESID 103 (I): CB 42.471 42.471 41.182 1.289 RESID 103 (I): H 8.102 8.102 8.625 -0.523 RESID 104 (N): N 125.938 125.938 126.580 -0.642 RESID 104 (N): HA 5.686 5.686 5.121 0.565 RESID 104 (N): C 174.870 174.870 173.743 1.127 RESID 104 (N): CA 52.553 52.553 52.538 0.015 RESID 104 (N): CB 38.852 38.852 40.262 -1.410 RESID 104 (N): H 8.668 8.668 8.856 -0.188 RESID 105 (V): N 114.631 114.631 118.422 -3.791 RESID 105 (V): HA 5.205 5.205 5.083 0.122 RESID 105 (V): C 174.788 174.788 173.335 1.453 RESID 105 (V): CA 57.979 57.979 59.753 -1.774 RESID 105 (V): CB 36.040 36.040 35.753 0.287 RESID 105 (V): H 8.933 8.933 8.748 0.185 RESID 106 (E): N 118.347 118.347 124.670 -6.323 RESID 106 (E): HA 5.080 5.080 5.180 -0.100 RESID 106 (E): C 174.777 174.777 174.464 0.313 RESID 106 (E): CA 54.967 54.967 55.082 -0.115 RESID 106 (E): CB 33.643 33.643 34.376 -0.733 RESID 106 (E): H 8.814 8.814 8.924 -0.110 RESID 107 (S): N 115.335 115.335 118.815 -3.480 RESID 107 (S): HA 5.266 5.266 4.978 0.288 RESID 107 (S): C 175.787 175.787 174.297 1.490 RESID 107 (S): CA 55.888 55.888 56.976 -1.088 RESID 107 (S): CB 65.921 65.921 65.067 0.854 RESID 107 (S): H 8.576 8.576 8.445 0.131 RESID 108 (G): N 117.567 117.567 110.900 6.667 RESID 108 (G): C 173.959 173.959 175.282 -1.323 RESID 108 (G): CA 44.677 44.677 44.984 -0.308 RESID 108 (G): H 9.532 9.532 8.588 0.944 RESID 109 (D): N 122.108 122.108 123.425 -1.317 RESID 109 (D): HA 4.801 4.801 4.875 -0.074 RESID 109 (D): C 176.203 176.203 175.335 0.868 RESID 109 (D): CA 52.134 52.134 52.956 -0.822 RESID 109 (D): CB 39.342 39.342 39.587 -0.245 RESID 109 (D): H 8.605 8.605 7.691 0.914 RESID 110 (D): N 116.197 116.197 119.485 -3.288 RESID 110 (D): HA 4.222 4.222 4.303 -0.081 RESID 110 (D): C 175.951 175.951 176.228 -0.277 RESID 110 (D): CA 55.198 55.198 55.084 0.114 RESID 110 (D): CB 38.630 38.630 40.494 -1.864 RESID 110 (D): H 9.087 9.087 8.129 0.958 RESID 111 (G): N 103.841 103.841 103.786 0.055 RESID 111 (G): C 173.924 173.924 175.339 -1.415 RESID 111 (G): CA 45.163 45.163 45.661 -0.498 RESID 111 (G): H 8.930 8.930 7.847 1.083 RESID 112 (Q): N 121.626 121.626 118.873 2.753 RESID 112 (Q): HA 4.070 4.070 4.103 -0.033 RESID 112 (Q): C 176.431 176.431 175.600 0.831 RESID 112 (Q): CA 58.273 58.273 58.426 -0.153 RESID 112 (Q): CB 27.693 27.693 29.591 -1.898 RESID 112 (Q): H 7.351 7.351 8.032 -0.681 RESID 113 (T): N 112.322 112.322 110.172 2.150 RESID 113 (T): HA 5.331 5.331 5.208 0.123 RESID 113 (T): C 174.452 174.452 173.645 0.807 RESID 113 (T): CA 59.739 59.739 60.223 -0.484 RESID 113 (T): CB 71.773 71.773 70.033 1.740 RESID 113 (T): H 10.053 10.053 7.569 2.484 RESID 114 (L): N 122.083 122.083 128.532 -6.449 RESID 114 (L): HA 4.581 4.581 4.577 0.004 RESID 114 (L): C 175.113 175.113 175.637 -0.524 RESID 114 (L): CA 52.905 52.905 54.431 -1.526 RESID 114 (L): CB 47.033 47.033 42.723 4.310 RESID 114 (L): H 8.978 8.978 9.048 -0.070 RESID 115 (N): N 118.846 118.846 121.659 -2.813 RESID 115 (N): HA 5.770 5.770 5.553 0.217 RESID 115 (N): C 174.788 174.788 174.931 -0.143 RESID 115 (N): CA 52.342 52.342 52.385 -0.043 RESID 115 (N): CB 43.414 43.414 41.635 1.779 RESID 115 (N): H 8.837 8.837 8.068 0.769 RESID 116 (G): N 109.661 109.661 110.959 -1.298 RESID 116 (G): C 172.452 172.452 172.423 0.029 RESID 116 (G): CA 46.471 46.471 46.451 0.020 RESID 116 (G): H 8.625 8.625 8.983 -0.358 RESID 117 (T): N 120.009 120.009 113.360 6.649 RESID 117 (T): HA 5.556 5.556 5.419 0.137 RESID 117 (T): C 171.619 171.619 173.168 -1.549 RESID 117 (T): CA 59.373 59.373 60.603 -1.230 RESID 117 (T): CB 72.777 72.777 72.755 0.022 RESID 117 (T): H 8.911 8.911 9.009 -0.098 RESID 118 (M): N 115.550 115.550 117.634 -2.084 RESID 118 (M): HA 4.889 4.889 5.502 -0.613 RESID 118 (M): C 172.707 172.707 174.135 -1.428 RESID 118 (M): CA 54.714 54.714 54.892 -0.178 RESID 118 (M): CB 33.663 33.663 37.507 -3.844 RESID 118 (M): H 9.159 9.159 9.351 -0.192 RESID 119 (T): N 113.716 113.716 115.982 -2.266 RESID 119 (T): HA 4.682 4.682 5.274 -0.592 RESID 119 (T): C 173.952 173.952 173.858 0.094 RESID 119 (T): CA 61.395 61.395 61.491 -0.096 RESID 119 (T): CB 71.746 71.746 72.365 -0.619 RESID 119 (T): H 8.685 8.685 8.653 0.032 RESID 120 (Y): N 129.153 129.153 124.670 4.483 RESID 120 (Y): HA 4.800 4.800 4.645 0.155 RESID 120 (Y): C 175.214 175.214 177.529 -2.315 RESID 120 (Y): CA 58.877 58.877 59.152 -0.275 RESID 120 (Y): CB 40.502 40.502 39.420 1.082 RESID 120 (Y): H 10.107 10.107 8.234 1.873 RESID 121 (A): N 119.947 119.947 123.050 -3.103 RESID 121 (A): HA 4.004 4.004 4.109 -0.105 RESID 121 (A): C 178.456 178.456 176.970 1.486 RESID 121 (A): CA 53.956 53.956 54.324 -0.368 RESID 121 (A): CB 18.710 18.710 18.926 -0.216 RESID 121 (A): H 8.704 8.704 8.553 0.151 RESID 122 (G): N 111.186 111.186 102.677 8.509 RESID 122 (G): C 173.949 173.949 172.894 1.055 RESID 122 (G): CA 45.002 45.002 45.032 -0.030 RESID 122 (G): H 8.792 8.792 8.521 0.271 RESID 123 (E): N 120.099 120.099 118.643 1.456 RESID 123 (E): HA 4.705 4.705 4.416 0.289 RESID 123 (E): C 175.912 175.912 175.378 0.534 RESID 123 (E): CA 54.414 54.414 54.976 -0.562 RESID 123 (E): CB 32.784 32.784 31.433 1.351 RESID 123 (E): H 8.072 8.072 7.619 0.453 RESID 124 (G): N 105.303 105.303 108.647 -3.344 RESID 124 (G): CA 43.802 43.802 44.639 -0.837 RESID 124 (G): H 7.939 7.939 8.636 -0.697 RESID 125 (P): HA 4.935 4.935 5.025 -0.090 RESID 125 (P): C 177.788 177.788 176.236 1.552 RESID 125 (P): CA 63.131 63.131 62.490 0.641 RESID 125 (P): CB 31.859 31.859 31.168 0.692 RESID 126 (I): N 117.387 117.387 120.059 -2.672 RESID 126 (I): HA 4.899 4.899 4.704 0.195 RESID 126 (I): C 175.625 175.625 174.765 0.860 RESID 126 (I): CA 59.453 59.453 59.127 0.326 RESID 126 (I): CB 42.548 42.548 41.578 0.970 RESID 126 (I): H 9.599 9.599 8.742 0.857 RESID 127 (G): N 106.753 106.753 107.988 -1.235 RESID 127 (G): C 173.627 173.627 172.707 0.920 RESID 127 (G): CA 46.283 46.283 44.686 1.597 RESID 127 (G): H 8.840 8.840 8.539 0.301 RESID 128 (F): N 124.826 124.826 126.304 -1.478 RESID 128 (F): HA 4.944 4.944 5.420 -0.476 RESID 128 (F): C 173.087 173.087 173.531 -0.444 RESID 128 (F): CA 57.009 57.009 56.599 0.410 RESID 128 (F): CB 43.160 43.160 43.289 -0.130 RESID 128 (F): H 8.924 8.924 9.174 -0.250 RESID 129 (K): N 131.518 131.518 128.611 2.907 RESID 129 (K): HA 4.883 4.883 5.120 -0.237 RESID 129 (K): C 173.863 173.863 174.170 -0.307 RESID 129 (K): CA 55.735 55.735 54.357 1.378 RESID 129 (K): CB 34.721 34.721 35.559 -0.837 RESID 129 (K): H 8.201 8.201 8.468 -0.267 RESID 130 (G): N 114.030 114.030 112.559 1.471 RESID 130 (G): C 171.951 171.951 172.373 -0.422 RESID 130 (G): CA 43.787 43.787 43.425 0.362 RESID 130 (G): H 9.325 9.325 8.608 0.717 RESID 131 (T): N 120.583 120.583 116.259 4.324 RESID 131 (T): HA 4.939 4.939 5.481 -0.542 RESID 131 (T): C 173.118 173.118 172.579 0.539 RESID 131 (T): CA 61.266 61.266 60.480 0.786 RESID 131 (T): CB 70.392 70.392 72.157 -1.765 RESID 131 (T): H 8.916 8.916 8.645 0.271 RESID 132 (L): N 130.774 130.774 129.350 1.424 RESID 132 (L): HA 3.500 3.500 3.689 -0.189 RESID 132 (L): C 176.574 176.574 175.996 0.578 RESID 132 (L): CA 56.187 56.187 53.721 2.466 RESID 132 (L): CB 42.447 42.447 42.995 -0.548 RESID 132 (L): H 8.527 8.527 8.628 -0.101 N HA C CA CB H RESID 4 (Y): -4.886 -0.076 0.933 -0.403 -1.113 -0.347 RESID 5 (N): 0.397 0.138 1.104 0.309 -1.374 -0.248 RESID 6 (V): 4.654 0.289 0.190 0.176 -0.036 0.270 RESID 7 (E): -3.180 -0.017 -0.236 -1.122 1.158 -0.117 RESID 8 (N): -4.686 0.110 -0.766 -0.808 1.754 -0.024 RESID 9 (Q): -0.671 -0.094 -0.113 -0.118 -0.636 -1.654 RESID 10 (W): 4.254 -0.050 -0.427 -0.280 -1.711 0.793 RESID 11 (G): -1.264 ----- 0.754 0.190 ----- -0.315 RESID 12 (G): 3.014 ----- -0.412 -0.486 ----- 0.700 RESID 13 (S): -4.207 -0.353 -0.218 0.200 -0.164 -0.440 RESID 14 (S): -1.076 0.281 -0.654 -2.391 -0.137 0.194 RESID 15 (A): 1.980 -0.005 ----- 1.130 -0.097 -0.022 RESID 16 (P): ----- 0.119 0.097 0.167 -0.511 ----- RESID 17 (W): 0.746 -0.321 -0.359 -0.149 -1.108 0.202 RESID 18 (N): -0.907 -0.095 0.470 -0.759 0.217 0.254 RESID 19 (E): 0.328 -0.296 0.228 1.493 -0.101 0.194 RESID 20 (G): 2.199 ----- 1.226 0.848 ----- -0.065 RESID 21 (G): 2.166 ----- -0.268 -0.503 ----- 0.203 RESID 22 (Q): -1.195 1.107 1.744 0.222 -1.232 0.257 RESID 23 (W): 6.579 0.091 ----- -0.122 -1.251 0.434 RESID 24 (E): 2.449 0.053 -1.171 0.435 -1.976 0.703 RESID 25 (I): -3.182 -0.259 1.333 -0.339 0.541 0.356 RESID 26 (G): -1.512 ----- -2.245 -0.123 ----- -2.998 RESID 27 (S): -6.946 0.491 -1.411 -4.577 0.596 -0.823 RESID 28 (R): -1.259 0.440 -0.181 -1.606 0.890 -0.865 RESID 29 (S): 1.349 -0.388 -0.045 0.517 -0.598 0.284 RESID 30 (D): -1.814 -0.055 -0.738 -1.676 -0.814 0.209 RESID 31 (Q): -0.633 0.086 -0.661 -0.381 3.326 -0.603 RESID 32 (N): -2.095 0.193 0.577 -0.396 -1.018 0.080 RESID 33 (V): 1.854 -0.517 -1.313 0.880 -0.193 -0.218 RESID 34 (V): -9.072 0.248 0.715 -1.796 0.028 -0.242 RESID 35 (A): 1.219 -0.239 0.896 2.556 -0.579 -0.116 RESID 36 (I): -4.032 -0.229 -0.607 1.016 1.192 -0.689 RESID 37 (N): -0.997 -0.008 1.485 0.592 -2.506 -0.400 RESID 38 (V): -5.368 0.307 1.737 -1.945 0.791 0.118 RESID 39 (E): -3.571 -0.166 -0.438 0.821 -0.757 -0.232 RESID 40 (S): -4.434 0.508 0.188 -2.463 2.104 0.142 RESID 41 (G): 4.328 ----- -0.309 -0.505 ----- 1.114 RESID 42 (D): 1.023 -0.169 1.062 -1.347 -2.074 0.995 RESID 43 (D): -5.509 -0.074 -0.367 -0.066 -1.238 0.360 RESID 44 (G): 0.469 ----- -0.467 0.110 ----- 0.629 RESID 45 (Q): 0.138 -0.128 0.837 0.379 -2.170 -1.032 RESID 46 (T): 4.153 -0.103 1.120 0.313 0.738 2.735 RESID 47 (L): -3.824 -0.009 0.559 -0.784 3.183 -0.591 RESID 48 (N): -3.654 -0.326 -0.318 0.929 0.556 -0.123 RESID 49 (G): -0.226 ----- -0.040 0.248 ----- -0.092 RESID 50 (T): 1.854 0.093 -0.976 -2.757 0.847 -0.069 RESID 51 (M): -11.372 -0.209 -0.877 1.059 -2.837 -0.405 RESID 52 (T): -8.756 -0.083 0.541 0.232 0.484 -0.169 RESID 53 (Y): 3.778 0.017 -1.219 0.667 0.766 1.132 RESID 54 (A): -3.936 -0.251 0.478 0.703 0.756 0.080 RESID 55 (G): -1.255 ----- -0.353 -0.179 ----- 0.213 RESID 56 (E): 0.064 0.081 -0.085 -0.644 0.549 0.234 RESID 57 (G): -3.566 ----- ----- -0.033 ----- -0.522 RESID 58 (P): ----- 0.365 1.384 0.057 -0.559 ----- RESID 59 (I): 0.870 0.243 0.669 0.506 0.785 0.653 RESID 60 (G): -0.565 ----- 1.359 2.155 ----- 0.515 RESID 61 (F): -1.622 0.033 -0.303 0.319 0.323 -0.409 RESID 62 (R): 1.198 -0.164 -0.710 1.217 -1.175 -0.187 RESID 63 (A): -6.671 -0.028 0.632 -0.260 1.803 -0.220 RESID 64 (T): -2.138 -0.174 -0.950 -0.207 -0.055 -0.356 RESID 65 (L): 1.122 -0.562 0.454 0.547 0.163 -0.017 RESID 66 (L): 2.227 0.199 -0.188 -1.408 0.155 0.382 RESID 67 (G): 1.342 ----- -0.381 -1.525 ----- -1.534 RESID 68 (N): 3.354 -0.461 -0.991 3.461 -1.815 1.076 RESID 69 (N): -4.634 -0.064 -2.242 0.771 -0.037 -0.066 RESID 70 (S): -1.191 0.299 0.525 -1.426 -1.079 0.383 RESID 71 (Y): 0.013 -0.063 ----- 0.131 0.444 -0.280 RESID 72 (E): -1.053 0.042 0.464 -0.473 -1.197 -0.419 RESID 73 (V): 0.753 -0.490 0.394 1.213 0.345 -0.573 RESID 74 (E): -1.122 0.063 -0.679 -0.534 1.745 -0.006 RESID 75 (N): -5.121 0.459 -1.006 0.006 3.679 0.232 RESID 76 (Q): -3.015 -0.211 -0.893 0.196 -0.183 -1.472 RESID 77 (W): 0.999 0.098 -0.319 -0.891 -0.902 0.189 RESID 78 (G): -0.197 ----- 0.524 -0.255 ----- -0.109 RESID 79 (G): 2.518 ----- 1.507 -0.455 ----- 0.336 RESID 80 (D): -2.749 -0.220 0.422 2.144 -0.893 -0.085 RESID 81 (S): -4.236 0.564 -0.313 -2.675 0.371 -0.370 RESID 82 (A): 1.893 0.380 ----- -1.798 0.275 -0.574 RESID 83 (P): ----- -0.021 -0.215 -0.252 -0.059 ----- RESID 84 (W): -0.010 -0.234 0.637 0.498 -0.995 0.274 RESID 85 (H): -2.622 -0.005 -0.174 -1.637 -0.649 0.474 RESID 86 (S): -0.763 0.126 1.107 1.359 -0.183 0.349 RESID 87 (G): 3.134 ----- 0.165 -0.091 ----- 0.481 RESID 88 (G): -0.066 ----- -0.938 -0.792 ----- 0.013 RESID 89 (N): -2.804 0.438 0.523 -0.465 -0.498 -0.154 RESID 90 (W): -0.326 0.140 0.000 -0.072 0.139 -0.059 RESID 91 (I): 2.093 0.735 0.219 -0.295 0.713 0.578 RESID 92 (L): -6.234 0.120 -0.904 -1.507 1.168 -0.718 RESID 93 (G): -3.489 ----- -1.511 -2.057 ----- -4.011 RESID 94 (S): -6.690 -0.206 -0.150 -1.679 -0.283 -1.553 RESID 95 (R): 0.782 0.168 -1.358 0.185 0.292 1.346 RESID 96 (E): -3.440 0.237 -0.084 -2.212 0.776 -0.425 RESID 97 (N): 2.426 -0.161 0.106 0.988 0.241 0.223 RESID 98 (Q): -0.865 -0.169 -0.582 -0.083 -0.663 0.173 RESID 99 (N): 1.160 0.072 0.151 0.706 -0.106 0.074 RESID 100 (V): 1.589 0.116 -1.594 0.063 1.103 0.620 RESID 101 (V): -8.696 0.164 0.669 -1.660 -0.608 0.311 RESID 102 (A): -0.634 -0.339 0.965 2.854 -0.288 -0.206 RESID 103 (I): -5.253 -0.423 -0.861 1.731 1.289 -0.523 RESID 104 (N): -0.642 0.565 1.127 0.015 -1.410 -0.188 RESID 105 (V): -3.791 0.122 1.453 -1.774 0.287 0.185 RESID 106 (E): -6.323 -0.100 0.313 -0.115 -0.733 -0.110 RESID 107 (S): -3.480 0.288 1.490 -1.088 0.854 0.131 RESID 108 (G): 6.667 ----- -1.323 -0.308 ----- 0.944 RESID 109 (D): -1.317 -0.074 0.868 -0.822 -0.245 0.914 RESID 110 (D): -3.288 -0.081 -0.277 0.114 -1.864 0.958 RESID 111 (G): 0.055 ----- -1.415 -0.498 ----- 1.083 RESID 112 (Q): 2.753 -0.033 0.831 -0.153 -1.898 -0.681 RESID 113 (T): 2.150 0.123 0.807 -0.484 1.740 2.484 RESID 114 (L): -6.449 0.004 -0.524 -1.526 4.310 -0.070 RESID 115 (N): -2.813 0.217 -0.143 -0.043 1.779 0.769 RESID 116 (G): -1.298 ----- 0.029 0.020 ----- -0.358 RESID 117 (T): 6.649 0.137 -1.549 -1.230 0.022 -0.098 RESID 118 (M): -2.084 -0.613 -1.428 -0.178 -3.844 -0.192 RESID 119 (T): -2.266 -0.592 0.094 -0.096 -0.619 0.032 RESID 120 (Y): 4.483 0.155 -2.315 -0.275 1.082 1.873 RESID 121 (A): -3.103 -0.105 1.486 -0.368 -0.216 0.151 RESID 122 (G): 8.509 ----- 1.055 -0.030 ----- 0.271 RESID 123 (E): 1.456 0.289 0.534 -0.562 1.351 0.453 RESID 124 (G): -3.344 ----- ----- -0.837 ----- -0.697 RESID 125 (P): ----- -0.090 1.552 0.641 0.692 ----- RESID 126 (I): -2.672 0.195 0.860 0.326 0.970 0.857 RESID 127 (G): -1.235 ----- 0.920 1.597 ----- 0.301 RESID 128 (F): -1.478 -0.476 -0.444 0.410 -0.130 -0.250 RESID 129 (K): 2.907 -0.237 -0.307 1.378 -0.837 -0.267 RESID 130 (G): 1.471 ----- -0.422 0.362 ----- 0.717 RESID 131 (T): 4.324 -0.542 0.539 0.786 -1.765 0.271 RESID 132 (L): 1.424 -0.189 0.578 2.466 -0.548 -0.101 DATA CS_STAT_INFO N RMS: 3.564 ppm Count: 126 Average Difference: 0.883 +/- 3.466 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 154 Average Difference: -0.033 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 124 Average Difference: -0.011 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 130 Average Difference: 0.142 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 106 Average Difference: 0.028 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.793 ppm Count: 126 Average Difference: -0.027 +/- 0.796 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 123.852 -0.650 RESID 3 (L): HA 5.157 5.157 5.199 -0.042 RESID 3 (L): C 175.786 175.786 175.379 0.407 RESID 3 (L): CA 54.284 54.284 53.919 0.366 RESID 3 (L): CB 43.330 43.330 43.780 -0.450 RESID 3 (L): H 8.711 8.711 8.364 0.347 RESID 4 (Y): N 120.906 120.906 124.431 -3.525 RESID 4 (Y): HA 5.024 5.024 5.048 -0.024 RESID 4 (Y): C 175.953 175.953 174.769 1.184 RESID 4 (Y): CA 56.377 56.377 56.702 -0.325 RESID 4 (Y): CB 41.655 41.655 42.373 -0.718 RESID 4 (Y): H 9.142 9.142 9.510 -0.368 RESID 5 (N): N 120.496 120.496 119.949 0.547 RESID 5 (N): HA 5.116 5.116 4.995 0.121 RESID 5 (N): C 174.953 174.953 173.598 1.355 RESID 5 (N): CA 52.947 52.947 52.697 0.250 RESID 5 (N): CB 38.891 38.891 41.087 -2.196 RESID 5 (N): H 8.787 8.787 9.175 -0.388 RESID 6 (V): N 127.428 127.428 124.303 3.125 RESID 6 (V): HA 4.362 4.362 4.248 0.114 RESID 6 (V): C 174.955 174.955 174.432 0.523 RESID 6 (V): CA 61.433 61.433 60.529 0.904 RESID 6 (V): CB 33.331 33.331 33.467 -0.136 RESID 6 (V): H 8.806 8.806 8.960 -0.154 RESID 7 (E): N 124.355 124.355 126.259 -1.904 RESID 7 (E): HA 4.982 4.982 4.990 -0.008 RESID 7 (E): C 174.551 174.551 174.692 -0.141 RESID 7 (E): CA 53.789 53.789 54.663 -0.874 RESID 7 (E): CB 34.567 34.567 33.539 1.028 RESID 7 (E): H 8.800 8.800 8.815 -0.015 RESID 8 (N): N 116.231 116.231 120.458 -4.227 RESID 8 (N): HA 6.041 6.041 5.817 0.224 RESID 8 (N): C 172.709 172.709 173.241 -0.532 RESID 8 (N): CA 51.617 51.617 52.312 -0.695 RESID 8 (N): CB 45.585 45.585 43.054 2.531 RESID 8 (N): H 9.320 9.320 9.122 0.198 RESID 9 (Q): N 120.762 120.762 122.675 -1.913 RESID 9 (Q): HA 4.174 4.174 4.229 -0.055 RESID 9 (Q): C 173.454 173.454 173.635 -0.181 RESID 9 (Q): CA 53.960 53.960 54.080 -0.120 RESID 9 (Q): CB 30.691 30.691 31.691 -1.000 RESID 9 (Q): H 6.887 6.887 8.569 -1.682 RESID 10 (W): N 127.775 127.775 124.794 2.981 RESID 10 (W): HA 4.988 4.988 5.093 -0.105 RESID 10 (W): C 175.281 175.281 175.571 -0.290 RESID 10 (W): CA 56.293 56.293 56.428 -0.135 RESID 10 (W): CB 29.742 29.742 31.271 -1.529 RESID 10 (W): H 8.518 8.518 8.082 0.436 RESID 11 (G): N 107.838 107.838 109.938 -2.100 RESID 11 (G): C 174.733 174.733 174.474 0.259 RESID 11 (G): CA 44.836 44.836 44.546 0.290 RESID 11 (G): H 8.461 8.461 8.719 -0.258 RESID 12 (G): N 109.696 109.696 107.886 1.810 RESID 12 (G): C 174.133 174.133 174.587 -0.454 RESID 12 (G): CA 43.789 43.789 44.324 -0.535 RESID 12 (G): H 8.138 8.138 7.475 0.663 RESID 13 (S): N 111.308 111.308 115.299 -3.991 RESID 13 (S): HA 4.092 4.092 4.008 0.084 RESID 13 (S): C 175.622 175.622 175.245 0.377 RESID 13 (S): CA 60.494 60.494 60.577 -0.083 RESID 13 (S): CB 63.028 63.028 63.247 -0.219 RESID 13 (S): H 8.215 8.215 8.644 -0.429 RESID 14 (S): N 115.290 115.290 115.473 -0.183 RESID 14 (S): HA 4.566 4.566 4.328 0.238 RESID 14 (S): C 173.532 173.532 174.413 -0.881 RESID 14 (S): CA 57.317 57.317 59.452 -2.135 RESID 14 (S): CB 63.230 63.230 63.487 -0.257 RESID 14 (S): H 8.213 8.213 8.023 0.190 RESID 15 (A): N 126.470 126.470 124.990 1.480 RESID 15 (A): HA 4.403 4.403 4.339 0.064 RESID 15 (A): CA 50.464 50.464 50.566 -0.102 RESID 15 (A): CB 18.229 18.229 18.381 -0.152 RESID 15 (A): H 7.308 7.308 7.265 0.043 RESID 16 (P): HA 4.409 4.409 4.325 0.084 RESID 16 (P): C 175.627 175.627 175.400 0.227 RESID 16 (P): CA 62.392 62.392 62.299 0.093 RESID 16 (P): CB 32.137 32.137 32.662 -0.525 RESID 17 (W): N 120.228 120.228 120.378 -0.150 RESID 17 (W): HA 4.318 4.318 4.492 -0.174 RESID 17 (W): C 175.951 175.951 176.064 -0.113 RESID 17 (W): CA 56.915 56.915 56.775 0.140 RESID 17 (W): CB 29.409 29.409 30.060 -0.651 RESID 17 (W): H 8.380 8.380 8.241 0.139 RESID 18 (N): N 120.663 120.663 122.255 -1.592 RESID 18 (N): HA 5.086 5.086 5.011 0.075 RESID 18 (N): C 174.793 174.793 174.621 0.172 RESID 18 (N): CA 51.601 51.601 52.402 -0.801 RESID 18 (N): CB 42.648 42.648 41.055 1.593 RESID 18 (N): H 9.094 9.094 8.720 0.374 RESID 19 (E): N 122.202 122.202 122.952 -0.750 RESID 19 (E): HA 4.139 4.139 4.137 0.002 RESID 19 (E): C 176.869 176.869 176.262 0.607 RESID 19 (E): CA 58.600 58.600 57.228 1.372 RESID 19 (E): CB 29.382 29.382 29.099 0.283 RESID 19 (E): H 9.013 9.013 8.894 0.119 RESID 20 (G): N 112.893 112.893 112.046 0.847 RESID 20 (G): C 174.878 174.878 173.856 1.022 RESID 20 (G): CA 44.995 44.995 44.807 0.188 RESID 20 (G): H 8.926 8.926 9.034 -0.108 RESID 21 (G): N 110.354 110.354 108.162 2.192 RESID 21 (G): C 171.623 171.623 171.589 0.034 RESID 21 (G): CA 44.398 44.398 45.030 -0.632 RESID 21 (G): H 8.258 8.258 7.658 0.600 RESID 22 (Q): N 117.541 117.541 118.346 -0.805 RESID 22 (Q): HA 5.677 5.677 5.176 0.501 RESID 22 (Q): C 175.957 175.957 174.469 1.488 RESID 22 (Q): CA 54.944 54.944 54.717 0.227 RESID 22 (Q): CB 31.085 31.085 32.358 -1.273 RESID 22 (Q): H 8.564 8.564 8.596 -0.032 RESID 23 (W): N 127.208 127.208 123.136 4.072 RESID 23 (W): HA 5.199 5.199 5.106 0.093 RESID 23 (W): CA 54.531 54.531 54.462 0.069 RESID 23 (W): CB 31.683 31.683 32.973 -1.290 RESID 23 (W): H 9.347 9.347 9.047 0.300 RESID 24 (E): N 123.504 123.504 120.648 2.856 RESID 24 (E): HA 5.508 5.508 5.512 -0.004 RESID 24 (E): C 174.222 174.222 175.309 -1.087 RESID 24 (E): CA 55.591 55.591 55.353 0.238 RESID 24 (E): CB 30.615 30.615 33.115 -2.501 RESID 24 (E): H 9.296 9.296 8.645 0.651 RESID 25 (I): N 123.447 123.447 125.685 -2.238 RESID 25 (I): HA 3.436 3.436 3.549 -0.113 RESID 25 (I): C 175.790 175.790 174.811 0.979 RESID 25 (I): CA 59.627 59.627 60.081 -0.454 RESID 25 (I): CB 40.952 40.952 41.063 -0.111 RESID 25 (I): H 8.635 8.635 8.978 -0.343 RESID 26 (G): N 111.544 111.544 110.772 0.772 RESID 26 (G): C 172.122 172.122 175.149 -3.027 RESID 26 (G): CA 44.078 44.078 44.976 -0.898 RESID 26 (G): H 3.381 3.381 6.883 -3.502 RESID 27 (S): N 112.279 112.279 114.675 -2.396 RESID 27 (S): HA 4.876 4.876 4.290 0.586 RESID 27 (S): C 174.113 174.113 175.808 -1.695 RESID 27 (S): CA 56.954 56.954 59.074 -2.120 RESID 27 (S): CB 64.554 64.554 62.900 1.654 RESID 27 (S): H 8.212 8.212 7.992 0.220 RESID 28 (R): N 120.872 120.872 122.647 -1.775 RESID 28 (R): HA 4.763 4.763 4.761 0.002 RESID 28 (R): C 176.119 176.119 176.866 -0.747 RESID 28 (R): CA 55.117 55.117 58.588 -3.471 RESID 28 (R): CB 31.830 31.830 30.945 0.885 RESID 28 (R): H 7.849 7.849 8.440 -0.591 RESID 29 (S): N 118.985 118.985 111.583 7.402 RESID 29 (S): HA 4.192 4.192 4.597 -0.405 RESID 29 (S): C 174.622 174.622 172.935 1.687 RESID 29 (S): CA 60.072 60.072 57.877 2.195 RESID 29 (S): CB 62.876 62.876 64.827 -1.951 RESID 29 (S): H 8.892 8.892 8.060 0.832 RESID 30 (D): N 117.632 117.632 120.229 -2.597 RESID 30 (D): HA 4.618 4.618 4.341 0.277 RESID 30 (D): C 175.101 175.101 174.789 0.312 RESID 30 (D): CA 53.052 53.052 55.686 -2.634 RESID 30 (D): CB 40.523 40.523 39.409 1.114 RESID 30 (D): H 8.441 8.441 8.156 0.285 RESID 31 (Q): N 118.273 118.273 120.389 -2.116 RESID 31 (Q): HA 4.485 4.485 4.525 -0.040 RESID 31 (Q): C 173.453 173.453 173.937 -0.484 RESID 31 (Q): CA 54.868 54.868 54.241 0.627 RESID 31 (Q): CB 33.249 33.249 33.215 0.034 RESID 31 (Q): H 7.029 7.029 8.033 -1.004 RESID 32 (N): N 120.865 120.865 121.829 -0.964 RESID 32 (N): HA 5.120 5.120 5.061 0.059 RESID 32 (N): C 175.198 175.198 175.192 0.006 RESID 32 (N): CA 51.869 51.869 53.588 -1.719 RESID 32 (N): CB 39.630 39.630 39.824 -0.194 RESID 32 (N): H 8.713 8.713 8.608 0.105 RESID 33 (V): N 122.111 122.111 122.768 -0.657 RESID 33 (V): HA 3.705 3.705 4.162 -0.457 RESID 33 (V): C 174.950 174.950 176.016 -1.066 RESID 33 (V): CA 63.847 63.847 62.402 1.445 RESID 33 (V): CB 32.350 32.350 31.617 0.733 RESID 33 (V): H 8.542 8.542 8.496 0.046 RESID 34 (V): N 113.282 113.282 117.865 -4.583 RESID 34 (V): HA 4.645 4.645 4.456 0.189 RESID 34 (V): C 175.574 175.574 174.710 0.864 RESID 34 (V): CA 59.974 59.974 61.640 -1.666 RESID 34 (V): CB 33.029 33.029 33.021 0.008 RESID 34 (V): H 8.744 8.744 8.910 -0.166 RESID 35 (A): N 122.102 122.102 121.514 0.588 RESID 35 (A): HA 4.803 4.803 5.276 -0.473 RESID 35 (A): C 175.947 175.947 174.949 0.998 RESID 35 (A): CA 53.250 53.250 51.094 2.156 RESID 35 (A): CB 21.628 21.628 22.402 -0.774 RESID 35 (A): H 7.677 7.677 7.769 -0.092 RESID 36 (I): N 118.005 118.005 122.445 -4.440 RESID 36 (I): HA 4.028 4.028 4.269 -0.241 RESID 36 (I): C 173.116 173.116 173.837 -0.721 RESID 36 (I): CA 62.182 62.182 60.945 1.237 RESID 36 (I): CB 42.485 42.485 41.007 1.478 RESID 36 (I): H 8.126 8.126 8.955 -0.829 RESID 37 (N): N 125.632 125.632 127.176 -1.544 RESID 37 (N): HA 5.681 5.681 5.553 0.128 RESID 37 (N): C 174.854 174.854 173.733 1.121 RESID 37 (N): CA 52.530 52.530 52.383 0.146 RESID 37 (N): CB 38.853 38.853 40.760 -1.907 RESID 37 (N): H 8.577 8.577 8.973 -0.396 RESID 38 (V): N 114.223 114.223 117.907 -3.684 RESID 38 (V): HA 5.203 5.203 5.011 0.192 RESID 38 (V): C 174.854 174.854 173.511 1.343 RESID 38 (V): CA 57.980 57.980 59.944 -1.964 RESID 38 (V): CB 36.044 36.044 35.318 0.726 RESID 38 (V): H 8.874 8.874 8.767 0.107 RESID 39 (E): N 118.277 118.277 122.642 -4.365 RESID 39 (E): HA 5.082 5.082 5.162 -0.080 RESID 39 (E): C 174.548 174.548 175.439 -0.891 RESID 39 (E): CA 54.993 54.993 54.247 0.746 RESID 39 (E): CB 33.578 33.578 34.413 -0.835 RESID 39 (E): H 8.761 8.761 9.262 -0.501 RESID 40 (S): N 114.960 114.960 119.929 -4.969 RESID 40 (S): HA 5.265 5.265 4.964 0.301 RESID 40 (S): C 175.783 175.783 175.095 0.688 RESID 40 (S): CA 55.880 55.880 57.894 -2.014 RESID 40 (S): CB 65.911 65.911 63.626 2.285 RESID 40 (S): H 8.500 8.500 8.786 -0.286 RESID 41 (G): N 117.567 117.567 110.989 6.578 RESID 41 (G): C 174.119 174.119 174.697 -0.578 RESID 41 (G): CA 44.688 44.688 45.402 -0.714 RESID 41 (G): H 9.533 9.533 8.424 1.109 RESID 42 (D): N 122.141 122.141 121.209 0.932 RESID 42 (D): HA 4.800 4.800 4.907 -0.107 RESID 42 (D): C 176.121 176.121 176.734 -0.613 RESID 42 (D): CA 52.146 52.146 53.530 -1.384 RESID 42 (D): CB 39.354 39.354 42.190 -2.836 RESID 42 (D): H 8.644 8.644 8.013 0.631 RESID 43 (D): N 116.025 116.025 120.777 -4.752 RESID 43 (D): HA 4.229 4.229 4.524 -0.295 RESID 43 (D): C 176.018 176.018 176.600 -0.582 RESID 43 (D): CA 55.249 55.249 54.595 0.654 RESID 43 (D): CB 38.559 38.559 39.052 -0.493 RESID 43 (D): H 9.111 9.111 8.742 0.369 RESID 44 (G): N 104.263 104.263 107.933 -3.670 RESID 44 (G): C 173.922 173.922 175.146 -1.224 RESID 44 (G): CA 45.301 45.301 45.977 -0.676 RESID 44 (G): H 9.063 9.063 8.291 0.772 RESID 45 (Q): N 121.691 121.691 117.492 4.199 RESID 45 (Q): HA 4.086 4.086 4.364 -0.278 RESID 45 (Q): C 176.284 176.284 175.197 1.087 RESID 45 (Q): CA 58.118 58.118 57.566 0.552 RESID 45 (Q): CB 27.674 27.674 29.097 -1.423 RESID 45 (Q): H 7.356 7.356 8.737 -1.381 RESID 46 (T): N 111.843 111.843 109.160 2.683 RESID 46 (T): HA 5.355 5.355 5.671 -0.316 RESID 46 (T): C 174.451 174.451 173.393 1.058 RESID 46 (T): CA 59.644 59.644 59.802 -0.158 RESID 46 (T): CB 72.714 72.714 71.498 1.216 RESID 46 (T): H 10.123 10.123 7.586 2.537 RESID 47 (L): N 119.302 119.302 124.316 -5.014 RESID 47 (L): HA 4.807 4.807 4.819 -0.012 RESID 47 (L): C 175.487 175.487 175.064 0.423 RESID 47 (L): CA 53.070 53.070 54.060 -0.990 RESID 47 (L): CB 48.003 48.003 45.200 2.803 RESID 47 (L): H 8.364 8.364 8.613 -0.249 RESID 48 (N): N 116.844 116.844 119.990 -3.146 RESID 48 (N): HA 5.729 5.729 6.012 -0.283 RESID 48 (N): C 174.460 174.460 174.868 -0.408 RESID 48 (N): CA 52.739 52.739 51.884 0.855 RESID 48 (N): CB 43.413 43.413 42.740 0.673 RESID 48 (N): H 8.748 8.748 9.075 -0.327 RESID 49 (G): N 109.417 109.417 109.831 -0.414 RESID 49 (G): C 172.126 172.126 172.318 -0.192 RESID 49 (G): CA 46.491 46.491 46.236 0.255 RESID 49 (G): H 8.744 8.744 8.920 -0.176 RESID 50 (T): N 119.162 119.162 113.199 5.963 RESID 50 (T): HA 5.556 5.556 5.550 0.006 RESID 50 (T): C 171.790 171.790 172.619 -0.829 RESID 50 (T): CA 59.371 59.371 60.406 -1.035 RESID 50 (T): CB 72.799 72.799 72.671 0.128 RESID 50 (T): H 8.799 8.799 8.938 -0.139 RESID 51 (M): N 115.232 115.232 122.128 -6.896 RESID 51 (M): HA 4.886 4.886 5.031 -0.145 RESID 51 (M): C 172.708 172.708 173.671 -0.963 RESID 51 (M): CA 54.722 54.722 54.364 0.358 RESID 51 (M): CB 34.557 34.557 37.265 -2.708 RESID 51 (M): H 9.062 9.062 9.087 -0.025 RESID 52 (T): N 113.697 113.697 122.019 -8.322 RESID 52 (T): HA 4.682 4.682 4.756 -0.074 RESID 52 (T): C 173.952 173.952 173.447 0.505 RESID 52 (T): CA 61.395 61.395 61.414 -0.019 RESID 52 (T): CB 71.734 71.734 71.153 0.581 RESID 52 (T): H 8.685 8.685 8.754 -0.069 RESID 53 (Y): N 129.086 129.086 125.875 3.211 RESID 53 (Y): HA 4.800 4.800 4.838 -0.038 RESID 53 (Y): C 175.214 175.214 176.507 -1.293 RESID 53 (Y): CA 58.881 58.881 57.925 0.956 RESID 53 (Y): CB 40.512 40.512 39.913 0.599 RESID 53 (Y): H 10.112 10.112 8.978 1.134 RESID 54 (A): N 119.947 119.947 123.933 -3.986 RESID 54 (A): HA 4.002 4.002 4.262 -0.260 RESID 54 (A): C 178.285 178.285 177.362 0.923 RESID 54 (A): CA 53.971 53.971 53.227 0.744 RESID 54 (A): CB 18.717 18.717 17.248 1.469 RESID 54 (A): H 8.704 8.704 8.567 0.137 RESID 55 (G): N 110.940 110.940 112.129 -1.189 RESID 55 (G): C 173.903 173.903 174.352 -0.449 RESID 55 (G): CA 45.016 45.016 44.952 0.064 RESID 55 (G): H 8.745 8.745 8.159 0.586 RESID 56 (E): N 120.073 120.073 120.678 -0.605 RESID 56 (E): HA 4.709 4.709 4.711 -0.002 RESID 56 (E): C 175.906 175.906 176.407 -0.501 RESID 56 (E): CA 54.423 54.423 55.189 -0.766 RESID 56 (E): CB 32.824 32.824 32.221 0.603 RESID 56 (E): H 8.039 8.039 7.766 0.273 RESID 57 (G): N 105.298 105.298 109.002 -3.704 RESID 57 (G): CA 43.802 43.802 43.753 0.049 RESID 57 (G): H 7.937 7.937 8.314 -0.377 RESID 58 (P): HA 4.934 4.934 4.706 0.228 RESID 58 (P): C 177.785 177.785 176.461 1.324 RESID 58 (P): CA 63.132 63.132 63.142 -0.010 RESID 58 (P): CB 31.840 31.840 32.346 -0.506 RESID 59 (I): N 117.386 117.386 117.863 -0.477 RESID 59 (I): HA 4.988 4.988 4.720 0.268 RESID 59 (I): C 175.688 175.688 175.271 0.417 RESID 59 (I): CA 59.543 59.543 59.066 0.477 RESID 59 (I): CB 42.288 42.288 41.676 0.612 RESID 59 (I): H 9.600 9.600 8.787 0.813 RESID 60 (G): N 107.164 107.164 108.471 -1.307 RESID 60 (G): C 173.787 173.787 172.616 1.171 RESID 60 (G): CA 46.235 46.235 44.411 1.824 RESID 60 (G): H 8.957 8.957 8.600 0.357 RESID 61 (F): N 124.597 124.597 126.882 -2.285 RESID 61 (F): HA 5.223 5.223 5.301 -0.078 RESID 61 (F): C 173.126 173.126 173.532 -0.406 RESID 61 (F): CA 56.861 56.861 56.603 0.258 RESID 61 (F): CB 43.217 43.217 43.021 0.196 RESID 61 (F): H 8.788 8.788 9.296 -0.508 RESID 62 (R): N 129.706 129.706 128.094 1.612 RESID 62 (R): HA 5.132 5.132 5.478 -0.346 RESID 62 (R): C 172.456 172.456 173.148 -0.692 RESID 62 (R): CA 54.954 54.954 54.003 0.951 RESID 62 (R): CB 32.870 32.870 34.306 -1.436 RESID 62 (R): H 8.405 8.405 8.240 0.165 RESID 63 (A): N 122.744 122.744 129.438 -6.694 RESID 63 (A): HA 5.345 5.345 5.184 0.161 RESID 63 (A): C 176.120 176.120 175.461 0.659 RESID 63 (A): CA 49.919 49.919 50.184 -0.265 RESID 63 (A): CB 24.773 24.773 22.744 2.030 RESID 63 (A): H 8.628 8.628 8.765 -0.137 RESID 64 (T): N 116.855 116.855 119.233 -2.378 RESID 64 (T): HA 4.848 4.848 5.173 -0.325 RESID 64 (T): C 172.957 172.957 173.346 -0.389 RESID 64 (T): CA 61.211 61.211 61.237 -0.026 RESID 64 (T): CB 71.064 71.064 71.374 -0.310 RESID 64 (T): H 8.315 8.315 8.795 -0.480 RESID 65 (L): N 129.360 129.360 129.440 -0.080 RESID 65 (L): HA 3.362 3.362 3.942 -0.580 RESID 65 (L): C 176.459 176.459 175.877 0.582 RESID 65 (L): CA 55.687 55.687 54.879 0.808 RESID 65 (L): CB 41.711 41.711 42.048 -0.337 RESID 65 (L): H 8.877 8.877 8.947 -0.070 RESID 66 (L): N 128.683 128.683 127.453 1.230 RESID 66 (L): HA 4.376 4.376 4.459 -0.083 RESID 66 (L): C 177.621 177.621 176.891 0.730 RESID 66 (L): CA 54.700 54.700 55.139 -0.439 RESID 66 (L): CB 42.302 42.302 42.405 -0.103 RESID 66 (L): H 9.320 9.320 8.876 0.444 RESID 67 (G): N 105.361 105.361 104.936 0.425 RESID 67 (G): C 173.618 173.618 173.275 0.343 RESID 67 (G): CA 43.367 43.367 44.166 -0.799 RESID 67 (G): H 6.639 6.639 7.376 -0.737 RESID 68 (N): N 121.848 121.848 117.601 4.247 RESID 68 (N): HA 4.331 4.331 4.285 0.046 RESID 68 (N): C 174.316 174.316 175.260 -0.944 RESID 68 (N): CA 54.552 54.552 54.009 0.543 RESID 68 (N): CB 37.165 37.165 37.397 -0.232 RESID 68 (N): H 9.236 9.236 8.784 0.452 RESID 69 (N): N 109.509 109.509 108.980 0.529 RESID 69 (N): HA 4.080 4.080 4.235 -0.155 RESID 69 (N): C 171.456 171.456 174.123 -2.667 RESID 69 (N): CA 55.750 55.750 54.734 1.016 RESID 69 (N): CB 37.306 37.306 38.369 -1.063 RESID 69 (N): H 8.651 8.651 8.767 -0.116 RESID 70 (S): N 113.479 113.479 115.361 -1.882 RESID 70 (S): HA 5.437 5.437 5.055 0.382 RESID 70 (S): C 173.750 173.750 173.526 0.224 RESID 70 (S): CA 57.139 57.139 58.611 -1.472 RESID 70 (S): CB 63.818 63.818 63.699 0.119 RESID 70 (S): H 7.693 7.693 7.301 0.392 RESID 71 (Y): N 123.132 123.132 125.153 -2.021 RESID 71 (Y): HA 5.143 5.143 4.982 0.161 RESID 71 (Y): CA 56.648 56.648 56.812 -0.164 RESID 71 (Y): CB 42.445 42.445 41.343 1.102 RESID 71 (Y): H 9.326 9.326 9.562 -0.236 RESID 72 (E): N 122.396 122.396 123.843 -1.447 RESID 72 (E): HA 4.806 4.806 4.761 0.045 RESID 72 (E): C 175.698 175.698 175.114 0.584 RESID 72 (E): CA 55.167 55.167 55.704 -0.537 RESID 72 (E): CB 30.184 30.184 31.253 -1.069 RESID 72 (E): H 8.624 8.624 9.177 -0.553 RESID 73 (V): N 128.513 128.513 127.711 0.802 RESID 73 (V): HA 4.199 4.199 4.446 -0.247 RESID 73 (V): C 175.369 175.369 174.690 0.679 RESID 73 (V): CA 61.480 61.480 60.651 0.829 RESID 73 (V): CB 33.333 33.333 32.867 0.466 RESID 73 (V): H 8.564 8.564 9.137 -0.573 RESID 74 (E): N 124.842 124.842 126.588 -1.746 RESID 74 (E): HA 5.087 5.087 5.053 0.034 RESID 74 (E): C 174.415 174.415 174.958 -0.543 RESID 74 (E): CA 54.337 54.337 55.000 -0.663 RESID 74 (E): CB 35.157 35.157 33.203 1.954 RESID 74 (E): H 9.011 9.011 9.042 -0.031 RESID 75 (N): N 116.136 116.136 122.153 -6.017 RESID 75 (N): HA 6.139 6.139 5.731 0.408 RESID 75 (N): C 172.703 172.703 173.665 -0.962 RESID 75 (N): CA 51.825 51.825 52.233 -0.408 RESID 75 (N): CB 45.896 45.896 42.967 2.929 RESID 75 (N): H 9.424 9.424 9.176 0.248 RESID 76 (Q): N 120.762 120.762 121.680 -0.918 RESID 76 (Q): HA 4.040 4.040 4.334 -0.294 RESID 76 (Q): C 173.113 173.113 174.011 -0.898 RESID 76 (Q): CA 54.223 54.223 54.421 -0.198 RESID 76 (Q): CB 30.348 30.348 30.596 -0.248 RESID 76 (Q): H 7.106 7.106 8.726 -1.620 RESID 77 (W): N 125.598 125.598 125.304 0.294 RESID 77 (W): HA 5.152 5.152 5.080 0.072 RESID 77 (W): C 175.502 175.502 175.380 0.122 RESID 77 (W): CA 55.764 55.764 56.760 -0.996 RESID 77 (W): CB 29.999 29.999 30.844 -0.845 RESID 77 (W): H 8.181 8.181 8.063 0.118 RESID 78 (G): N 107.901 107.901 108.581 -0.680 RESID 78 (G): C 174.611 174.611 174.338 0.273 RESID 78 (G): CA 44.902 44.902 44.924 -0.022 RESID 78 (G): H 8.778 8.778 8.815 -0.037 RESID 79 (G): N 109.844 109.844 107.568 2.276 RESID 79 (G): C 173.782 173.782 173.840 -0.058 RESID 79 (G): CA 43.793 43.793 44.535 -0.742 RESID 79 (G): H 8.198 8.198 7.348 0.850 RESID 80 (D): N 115.837 115.837 119.385 -3.548 RESID 80 (D): HA 4.241 4.241 4.304 -0.063 RESID 80 (D): C 177.285 177.285 176.509 0.776 RESID 80 (D): CA 56.183 56.183 56.200 -0.017 RESID 80 (D): CB 40.523 40.523 41.274 -0.751 RESID 80 (D): H 8.132 8.132 8.609 -0.477 RESID 81 (S): N 112.690 112.690 114.290 -1.600 RESID 81 (S): HA 4.513 4.513 4.351 0.162 RESID 81 (S): C 173.684 173.684 174.272 -0.588 RESID 81 (S): CA 57.232 57.232 58.189 -0.957 RESID 81 (S): CB 63.170 63.170 62.979 0.191 RESID 81 (S): H 8.179 8.179 7.903 0.276 RESID 82 (A): N 126.310 126.310 125.980 0.330 RESID 82 (A): HA 4.403 4.403 4.429 -0.026 RESID 82 (A): CA 50.466 50.466 50.134 0.332 RESID 82 (A): CB 18.198 18.198 18.497 -0.299 RESID 82 (A): H 7.274 7.274 7.254 0.020 RESID 83 (P): HA 4.373 4.373 4.308 0.065 RESID 83 (P): C 175.378 175.378 175.347 0.031 RESID 83 (P): CA 62.327 62.327 62.236 0.091 RESID 83 (P): CB 32.164 32.164 32.529 -0.365 RESID 84 (W): N 120.106 120.106 117.009 3.097 RESID 84 (W): HA 4.271 4.271 4.580 -0.309 RESID 84 (W): C 176.358 176.358 176.049 0.309 RESID 84 (W): CA 56.946 56.946 56.786 0.160 RESID 84 (W): CB 29.716 29.716 31.054 -1.338 RESID 84 (W): H 8.329 8.329 8.017 0.312 RESID 85 (H): N 118.543 118.543 120.757 -2.214 RESID 85 (H): HA 4.918 4.918 4.888 0.030 RESID 85 (H): C 174.950 174.950 174.956 -0.006 RESID 85 (H): CA 53.469 53.469 54.992 -1.523 RESID 85 (H): CB 31.673 31.673 32.786 -1.113 RESID 85 (H): H 9.204 9.204 9.071 0.133 RESID 86 (S): N 117.803 117.803 117.513 0.290 RESID 86 (S): HA 4.412 4.412 4.242 0.170 RESID 86 (S): C 175.691 175.691 174.968 0.723 RESID 86 (S): CA 60.257 60.257 58.957 1.300 RESID 86 (S): CB 63.015 63.015 63.207 -0.192 RESID 86 (S): H 9.168 9.168 8.858 0.310 RESID 87 (G): N 115.773 115.773 110.126 5.647 RESID 87 (G): C 174.288 174.288 173.700 0.588 RESID 87 (G): CA 44.701 44.701 45.255 -0.554 RESID 87 (G): H 9.284 9.284 9.001 0.283 RESID 88 (G): N 109.162 109.162 107.950 1.212 RESID 88 (G): C 171.120 171.120 171.799 -0.679 RESID 88 (G): CA 44.594 44.594 44.952 -0.357 RESID 88 (G): H 8.054 8.054 7.993 0.061 RESID 89 (N): N 117.048 117.048 120.218 -3.170 RESID 89 (N): HA 6.038 6.038 5.848 0.190 RESID 89 (N): C 175.287 175.287 174.777 0.510 RESID 89 (N): CA 51.865 51.865 52.228 -0.363 RESID 89 (N): CB 39.605 39.605 40.073 -0.468 RESID 89 (N): H 8.516 8.516 8.721 -0.205 RESID 90 (W): N 125.844 125.844 125.449 0.395 RESID 90 (W): HA 5.253 5.253 5.218 0.035 RESID 90 (W): C 175.278 175.278 175.350 -0.072 RESID 90 (W): CA 54.268 54.268 54.305 -0.037 RESID 90 (W): CB 31.958 31.958 32.288 -0.330 RESID 90 (W): H 9.282 9.282 9.398 -0.116 RESID 91 (I): N 123.134 123.134 121.384 1.750 RESID 91 (I): HA 5.446 5.446 5.072 0.374 RESID 91 (I): C 175.489 175.489 175.518 -0.029 RESID 91 (I): CA 60.826 60.826 60.864 -0.038 RESID 91 (I): CB 39.676 39.676 38.949 0.727 RESID 91 (I): H 9.318 9.318 8.727 0.591 RESID 92 (L): N 123.452 123.452 128.998 -5.546 RESID 92 (L): HA 3.942 3.942 3.673 0.269 RESID 92 (L): C 173.620 173.620 174.342 -0.722 RESID 92 (L): CA 52.256 52.256 53.532 -1.276 RESID 92 (L): CB 43.508 43.508 41.765 1.743 RESID 92 (L): H 8.463 8.463 8.787 -0.324 RESID 93 (G): N 103.987 103.987 107.548 -3.561 RESID 93 (G): C 172.284 172.284 173.834 -1.550 RESID 93 (G): CA 43.500 43.500 45.694 -2.194 RESID 93 (G): H 2.937 2.937 6.963 -4.026 RESID 94 (S): N 110.274 110.274 117.305 -7.031 RESID 94 (S): HA 4.711 4.711 4.946 -0.235 RESID 94 (S): C 174.784 174.784 175.128 -0.344 RESID 94 (S): CA 56.555 56.555 58.557 -2.002 RESID 94 (S): CB 65.051 65.051 65.375 -0.324 RESID 94 (S): H 7.919 7.919 9.539 -1.620 RESID 95 (R): N 123.020 123.020 121.743 1.277 RESID 95 (R): HA 4.672 4.672 4.492 0.180 RESID 95 (R): C 176.120 176.120 177.371 -1.251 RESID 95 (R): CA 55.374 55.374 55.082 0.292 RESID 95 (R): CB 31.848 31.848 31.971 -0.123 RESID 95 (R): H 9.148 9.148 7.732 1.416 RESID 96 (E): N 120.357 120.357 122.567 -2.210 RESID 96 (E): HA 4.282 4.282 4.068 0.214 RESID 96 (E): C 176.278 176.278 176.664 -0.386 RESID 96 (E): CA 56.530 56.530 58.822 -2.292 RESID 96 (E): CB 30.153 30.153 29.955 0.198 RESID 96 (E): H 8.610 8.610 8.940 -0.330 RESID 97 (N): N 117.678 117.678 112.975 4.703 RESID 97 (N): HA 4.612 4.612 4.803 -0.191 RESID 97 (N): C 173.949 173.949 174.525 -0.576 RESID 97 (N): CA 53.015 53.015 52.437 0.578 RESID 97 (N): CB 38.166 38.166 38.045 0.120 RESID 97 (N): H 8.533 8.533 8.016 0.517 RESID 98 (Q): N 118.592 118.592 119.771 -1.179 RESID 98 (Q): HA 4.360 4.360 4.481 -0.121 RESID 98 (Q): C 173.116 173.116 174.190 -1.074 RESID 98 (Q): CA 55.628 55.628 55.198 0.430 RESID 98 (Q): CB 30.869 30.869 31.279 -0.410 RESID 98 (Q): H 7.663 7.663 7.405 0.258 RESID 99 (N): N 122.855 122.855 122.090 0.765 RESID 99 (N): HA 5.135 5.135 5.064 0.071 RESID 99 (N): C 175.287 175.287 175.126 0.161 RESID 99 (N): CA 52.990 52.990 52.560 0.430 RESID 99 (N): CB 40.491 40.491 40.530 -0.039 RESID 99 (N): H 8.759 8.759 8.792 -0.033 RESID 100 (V): N 121.385 121.385 120.670 0.715 RESID 100 (V): HA 3.748 3.748 3.747 0.001 RESID 100 (V): C 174.956 174.956 176.029 -1.073 RESID 100 (V): CA 63.843 63.843 63.705 0.138 RESID 100 (V): CB 32.443 32.443 31.619 0.824 RESID 100 (V): H 8.717 8.717 8.107 0.610 RESID 101 (V): N 112.736 112.736 119.361 -6.625 RESID 101 (V): HA 4.645 4.645 4.466 0.179 RESID 101 (V): C 175.577 175.577 174.405 1.172 RESID 101 (V): CA 59.963 59.963 60.889 -0.926 RESID 101 (V): CB 33.041 33.041 33.497 -0.456 RESID 101 (V): H 8.802 8.802 8.841 -0.039 RESID 102 (A): N 122.104 122.104 121.634 0.470 RESID 102 (A): HA 4.807 4.807 5.039 -0.232 RESID 102 (A): C 176.046 176.046 174.949 1.097 RESID 102 (A): CA 53.254 53.254 51.325 1.929 RESID 102 (A): CB 21.625 21.625 22.281 -0.656 RESID 102 (A): H 7.677 7.677 7.735 -0.058 RESID 103 (I): N 118.218 118.218 121.820 -3.602 RESID 103 (I): HA 4.027 4.027 4.320 -0.293 RESID 103 (I): C 173.118 173.118 173.675 -0.557 RESID 103 (I): CA 62.227 62.227 60.682 1.545 RESID 103 (I): CB 42.471 42.471 41.674 0.797 RESID 103 (I): H 8.102 8.102 8.734 -0.632 RESID 104 (N): N 125.938 125.938 126.400 -0.462 RESID 104 (N): HA 5.686 5.686 5.454 0.232 RESID 104 (N): C 174.870 174.870 173.530 1.340 RESID 104 (N): CA 52.553 52.553 52.072 0.481 RESID 104 (N): CB 38.852 38.852 40.289 -1.437 RESID 104 (N): H 8.668 8.668 9.130 -0.462 RESID 105 (V): N 114.631 114.631 119.135 -4.504 RESID 105 (V): HA 5.205 5.205 5.072 0.133 RESID 105 (V): C 174.788 174.788 173.706 1.082 RESID 105 (V): CA 57.979 57.979 59.942 -1.963 RESID 105 (V): CB 36.040 36.040 35.267 0.773 RESID 105 (V): H 8.933 8.933 8.768 0.165 RESID 106 (E): N 118.347 118.347 123.393 -5.046 RESID 106 (E): HA 5.080 5.080 5.448 -0.368 RESID 106 (E): C 174.777 174.777 174.823 -0.046 RESID 106 (E): CA 54.967 54.967 54.903 0.064 RESID 106 (E): CB 33.643 33.643 34.755 -1.113 RESID 106 (E): H 8.814 8.814 8.802 0.012 RESID 107 (S): N 115.335 115.335 117.065 -1.730 RESID 107 (S): HA 5.266 5.266 4.797 0.469 RESID 107 (S): C 175.787 175.787 175.152 0.635 RESID 107 (S): CA 55.888 55.888 56.575 -0.687 RESID 107 (S): CB 65.921 65.921 64.768 1.153 RESID 107 (S): H 8.576 8.576 8.446 0.130 RESID 108 (G): N 117.567 117.567 112.431 5.136 RESID 108 (G): C 173.959 173.959 174.559 -0.600 RESID 108 (G): CA 44.677 44.677 45.158 -0.481 RESID 108 (G): H 9.532 9.532 8.733 0.799 RESID 109 (D): N 122.108 122.108 121.270 0.838 RESID 109 (D): HA 4.801 4.801 4.791 0.010 RESID 109 (D): C 176.203 176.203 175.298 0.905 RESID 109 (D): CA 52.134 52.134 52.808 -0.674 RESID 109 (D): CB 39.342 39.342 42.448 -3.106 RESID 109 (D): H 8.605 8.605 7.678 0.927 RESID 110 (D): N 116.197 116.197 117.791 -1.594 RESID 110 (D): HA 4.222 4.222 4.566 -0.344 RESID 110 (D): C 175.951 175.951 176.376 -0.425 RESID 110 (D): CA 55.198 55.198 53.221 1.977 RESID 110 (D): CB 38.630 38.630 40.055 -1.425 RESID 110 (D): H 9.087 9.087 8.402 0.685 RESID 111 (G): N 103.841 103.841 107.657 -3.816 RESID 111 (G): C 173.924 173.924 174.745 -0.821 RESID 111 (G): CA 45.163 45.163 45.410 -0.247 RESID 111 (G): H 8.930 8.930 7.983 0.947 RESID 112 (Q): N 121.626 121.626 119.859 1.767 RESID 112 (Q): HA 4.070 4.070 4.121 -0.051 RESID 112 (Q): C 176.431 176.431 175.062 1.369 RESID 112 (Q): CA 58.273 58.273 58.186 0.087 RESID 112 (Q): CB 27.693 27.693 29.401 -1.708 RESID 112 (Q): H 7.351 7.351 8.472 -1.121 RESID 113 (T): N 112.322 112.322 106.499 5.823 RESID 113 (T): HA 5.331 5.331 5.197 0.134 RESID 113 (T): C 174.452 174.452 172.797 1.655 RESID 113 (T): CA 59.739 59.739 59.648 0.091 RESID 113 (T): CB 71.773 71.773 71.876 -0.103 RESID 113 (T): H 10.053 10.053 7.595 2.458 RESID 114 (L): N 122.083 122.083 123.064 -0.981 RESID 114 (L): HA 4.581 4.581 4.729 -0.148 RESID 114 (L): C 175.113 175.113 174.938 0.175 RESID 114 (L): CA 52.905 52.905 54.012 -1.107 RESID 114 (L): CB 47.033 47.033 44.530 2.503 RESID 114 (L): H 8.978 8.978 9.051 -0.073 RESID 115 (N): N 118.846 118.846 120.939 -2.093 RESID 115 (N): HA 5.770 5.770 5.950 -0.180 RESID 115 (N): C 174.788 174.788 174.939 -0.151 RESID 115 (N): CA 52.342 52.342 51.832 0.510 RESID 115 (N): CB 43.414 43.414 42.597 0.817 RESID 115 (N): H 8.837 8.837 8.034 0.803 RESID 116 (G): N 109.661 109.661 109.593 0.068 RESID 116 (G): C 172.452 172.452 172.358 0.094 RESID 116 (G): CA 46.471 46.471 46.151 0.320 RESID 116 (G): H 8.625 8.625 8.734 -0.109 RESID 117 (T): N 120.009 120.009 113.666 6.343 RESID 117 (T): HA 5.556 5.556 5.616 -0.060 RESID 117 (T): C 171.619 171.619 173.364 -1.745 RESID 117 (T): CA 59.373 59.373 59.971 -0.598 RESID 117 (T): CB 72.777 72.777 72.558 0.219 RESID 117 (T): H 8.911 8.911 9.047 -0.136 RESID 118 (M): N 115.550 115.550 117.494 -1.944 RESID 118 (M): HA 4.889 4.889 5.209 -0.320 RESID 118 (M): C 172.707 172.707 173.889 -1.182 RESID 118 (M): CA 54.714 54.714 54.677 0.037 RESID 118 (M): CB 33.663 33.663 37.386 -3.723 RESID 118 (M): H 9.159 9.159 9.396 -0.237 RESID 119 (T): N 113.716 113.716 116.149 -2.433 RESID 119 (T): HA 4.682 4.682 5.374 -0.692 RESID 119 (T): C 173.952 173.952 173.581 0.371 RESID 119 (T): CA 61.395 61.395 61.404 -0.009 RESID 119 (T): CB 71.746 71.746 71.897 -0.150 RESID 119 (T): H 8.685 8.685 8.754 -0.069 RESID 120 (Y): N 129.153 129.153 124.990 4.163 RESID 120 (Y): HA 4.800 4.800 4.837 -0.037 RESID 120 (Y): C 175.214 175.214 177.553 -2.339 RESID 120 (Y): CA 58.877 58.877 58.410 0.467 RESID 120 (Y): CB 40.502 40.502 40.077 0.425 RESID 120 (Y): H 10.107 10.107 8.098 2.009 RESID 121 (A): N 119.947 119.947 126.515 -6.568 RESID 121 (A): HA 4.004 4.004 4.085 -0.081 RESID 121 (A): C 178.456 178.456 177.127 1.329 RESID 121 (A): CA 53.956 53.956 54.755 -0.798 RESID 121 (A): CB 18.710 18.710 18.891 -0.181 RESID 121 (A): H 8.704 8.704 8.588 0.116 RESID 122 (G): N 111.186 111.186 104.792 6.394 RESID 122 (G): C 173.949 173.949 173.661 0.288 RESID 122 (G): CA 45.002 45.002 44.945 0.057 RESID 122 (G): H 8.792 8.792 8.236 0.556 RESID 123 (E): N 120.099 120.099 121.450 -1.351 RESID 123 (E): HA 4.705 4.705 4.678 0.027 RESID 123 (E): C 175.912 175.912 176.557 -0.645 RESID 123 (E): CA 54.414 54.414 56.039 -1.625 RESID 123 (E): CB 32.784 32.784 31.481 1.303 RESID 123 (E): H 8.072 8.072 8.045 0.027 RESID 124 (G): N 105.303 105.303 108.055 -2.752 RESID 124 (G): CA 43.802 43.802 44.458 -0.656 RESID 124 (G): H 7.939 7.939 7.662 0.277 RESID 125 (P): HA 4.935 4.935 5.131 -0.196 RESID 125 (P): C 177.788 177.788 176.417 1.371 RESID 125 (P): CA 63.131 63.131 62.718 0.413 RESID 125 (P): CB 31.859 31.859 31.595 0.264 RESID 126 (I): N 117.387 117.387 119.451 -2.064 RESID 126 (I): HA 4.899 4.899 4.753 0.146 RESID 126 (I): C 175.625 175.625 175.008 0.617 RESID 126 (I): CA 59.453 59.453 59.124 0.329 RESID 126 (I): CB 42.548 42.548 41.278 1.270 RESID 126 (I): H 9.599 9.599 9.027 0.572 RESID 127 (G): N 106.753 106.753 108.400 -1.647 RESID 127 (G): C 173.627 173.627 172.680 0.947 RESID 127 (G): CA 46.283 46.283 44.451 1.832 RESID 127 (G): H 8.840 8.840 8.721 0.119 RESID 128 (F): N 124.826 124.826 125.890 -1.064 RESID 128 (F): HA 4.944 4.944 5.284 -0.340 RESID 128 (F): C 173.087 173.087 173.406 -0.319 RESID 128 (F): CA 57.009 57.009 56.755 0.254 RESID 128 (F): CB 43.160 43.160 43.334 -0.173 RESID 128 (F): H 8.924 8.924 9.279 -0.355 RESID 129 (K): N 131.518 131.518 128.791 2.727 RESID 129 (K): HA 4.883 4.883 4.827 0.056 RESID 129 (K): C 173.863 173.863 174.297 -0.434 RESID 129 (K): CA 55.735 55.735 54.397 1.338 RESID 129 (K): CB 34.721 34.721 34.835 -0.114 RESID 129 (K): H 8.201 8.201 8.442 -0.241 RESID 130 (G): N 114.030 114.030 112.673 1.357 RESID 130 (G): C 171.951 171.951 172.266 -0.315 RESID 130 (G): CA 43.787 43.787 43.285 0.502 RESID 130 (G): H 9.325 9.325 8.747 0.578 RESID 131 (T): N 120.583 120.583 116.948 3.635 RESID 131 (T): HA 4.939 4.939 5.157 -0.218 RESID 131 (T): C 173.118 173.118 173.621 -0.503 RESID 131 (T): CA 61.266 61.266 60.154 1.112 RESID 131 (T): CB 70.392 70.392 71.408 -1.016 RESID 131 (T): H 8.916 8.916 8.844 0.072 RESID 132 (L): N 130.774 130.774 129.047 1.727 RESID 132 (L): HA 3.500 3.500 4.075 -0.575 RESID 132 (L): C 176.574 176.574 177.706 -1.132 RESID 132 (L): CA 56.187 56.187 55.865 0.322 RESID 132 (L): CB 42.447 42.447 42.094 0.353 RESID 132 (L): H 8.527 8.527 8.481 0.046 N HA C CA CB H RESID 4 (Y): -3.525 -0.024 1.184 -0.325 -0.718 -0.368 RESID 5 (N): 0.547 0.121 1.355 0.250 -2.196 -0.388 RESID 6 (V): 3.125 0.114 0.523 0.904 -0.136 -0.154 RESID 7 (E): -1.904 -0.008 -0.141 -0.874 1.028 -0.015 RESID 8 (N): -4.227 0.224 -0.532 -0.695 2.531 0.198 RESID 9 (Q): -1.913 -0.055 -0.181 -0.120 -1.000 -1.682 RESID 10 (W): 2.981 -0.105 -0.290 -0.135 -1.529 0.436 RESID 11 (G): -2.100 ----- 0.259 0.290 ----- -0.258 RESID 12 (G): 1.810 ----- -0.454 -0.535 ----- 0.663 RESID 13 (S): -3.991 0.084 0.377 -0.083 -0.219 -0.429 RESID 14 (S): -0.183 0.238 -0.881 -2.135 -0.257 0.190 RESID 15 (A): 1.480 0.064 ----- -0.102 -0.152 0.043 RESID 16 (P): ----- 0.084 0.227 0.093 -0.525 ----- RESID 17 (W): -0.150 -0.174 -0.113 0.140 -0.651 0.139 RESID 18 (N): -1.592 0.075 0.172 -0.801 1.593 0.374 RESID 19 (E): -0.750 0.002 0.607 1.372 0.283 0.119 RESID 20 (G): 0.847 ----- 1.022 0.188 ----- -0.108 RESID 21 (G): 2.192 ----- 0.034 -0.632 ----- 0.600 RESID 22 (Q): -0.805 0.501 1.488 0.227 -1.273 -0.032 RESID 23 (W): 4.072 0.093 ----- 0.069 -1.290 0.300 RESID 24 (E): 2.856 -0.004 -1.087 0.238 -2.501 0.651 RESID 25 (I): -2.238 -0.113 0.979 -0.454 -0.111 -0.343 RESID 26 (G): 0.772 ----- -3.027 -0.898 ----- -3.502 RESID 27 (S): -2.396 0.586 -1.695 -2.120 1.654 0.220 RESID 28 (R): -1.775 0.002 -0.747 -3.471 0.885 -0.591 RESID 29 (S): 7.402 -0.405 1.687 2.195 -1.951 0.832 RESID 30 (D): -2.597 0.277 0.312 -2.634 1.114 0.285 RESID 31 (Q): -2.116 -0.040 -0.484 0.627 0.034 -1.004 RESID 32 (N): -0.964 0.059 0.006 -1.719 -0.194 0.105 RESID 33 (V): -0.657 -0.457 -1.066 1.445 0.733 0.046 RESID 34 (V): -4.583 0.189 0.864 -1.666 0.008 -0.166 RESID 35 (A): 0.588 -0.473 0.998 2.156 -0.774 -0.092 RESID 36 (I): -4.440 -0.241 -0.721 1.237 1.478 -0.829 RESID 37 (N): -1.544 0.128 1.121 0.146 -1.907 -0.396 RESID 38 (V): -3.684 0.192 1.343 -1.964 0.726 0.107 RESID 39 (E): -4.365 -0.080 -0.891 0.746 -0.835 -0.501 RESID 40 (S): -4.969 0.301 0.688 -2.014 2.285 -0.286 RESID 41 (G): 6.578 ----- -0.578 -0.714 ----- 1.109 RESID 42 (D): 0.932 -0.107 -0.613 -1.384 -2.836 0.631 RESID 43 (D): -4.752 -0.295 -0.582 0.654 -0.493 0.369 RESID 44 (G): -3.670 ----- -1.224 -0.676 ----- 0.772 RESID 45 (Q): 4.199 -0.278 1.087 0.552 -1.423 -1.381 RESID 46 (T): 2.683 -0.316 1.058 -0.158 1.216 2.537 RESID 47 (L): -5.014 -0.012 0.423 -0.990 2.803 -0.249 RESID 48 (N): -3.146 -0.283 -0.408 0.855 0.673 -0.327 RESID 49 (G): -0.414 ----- -0.192 0.255 ----- -0.176 RESID 50 (T): 5.963 0.006 -0.829 -1.035 0.128 -0.139 RESID 51 (M): -6.896 -0.145 -0.963 0.358 -2.708 -0.025 RESID 52 (T): -8.322 -0.074 0.505 -0.019 0.581 -0.069 RESID 53 (Y): 3.211 -0.038 -1.293 0.956 0.599 1.134 RESID 54 (A): -3.986 -0.260 0.923 0.744 1.469 0.137 RESID 55 (G): -1.189 ----- -0.449 0.064 ----- 0.586 RESID 56 (E): -0.605 -0.002 -0.501 -0.766 0.603 0.273 RESID 57 (G): -3.704 ----- ----- 0.049 ----- -0.377 RESID 58 (P): ----- 0.228 1.324 -0.010 -0.506 ----- RESID 59 (I): -0.477 0.268 0.417 0.477 0.612 0.813 RESID 60 (G): -1.307 ----- 1.171 1.824 ----- 0.357 RESID 61 (F): -2.285 -0.078 -0.406 0.258 0.196 -0.508 RESID 62 (R): 1.612 -0.346 -0.692 0.951 -1.436 0.165 RESID 63 (A): -6.694 0.161 0.659 -0.265 2.030 -0.137 RESID 64 (T): -2.378 -0.325 -0.389 -0.026 -0.310 -0.480 RESID 65 (L): -0.080 -0.580 0.582 0.808 -0.337 -0.070 RESID 66 (L): 1.230 -0.083 0.730 -0.439 -0.103 0.444 RESID 67 (G): 0.425 ----- 0.343 -0.799 ----- -0.737 RESID 68 (N): 4.247 0.046 -0.944 0.543 -0.232 0.452 RESID 69 (N): 0.529 -0.155 -2.667 1.016 -1.063 -0.116 RESID 70 (S): -1.882 0.382 0.224 -1.472 0.119 0.392 RESID 71 (Y): -2.021 0.161 ----- -0.164 1.102 -0.236 RESID 72 (E): -1.447 0.045 0.584 -0.537 -1.069 -0.553 RESID 73 (V): 0.802 -0.247 0.679 0.829 0.466 -0.573 RESID 74 (E): -1.746 0.034 -0.543 -0.663 1.954 -0.031 RESID 75 (N): -6.017 0.408 -0.962 -0.408 2.929 0.248 RESID 76 (Q): -0.918 -0.294 -0.898 -0.198 -0.248 -1.620 RESID 77 (W): 0.294 0.072 0.122 -0.996 -0.845 0.118 RESID 78 (G): -0.680 ----- 0.273 -0.022 ----- -0.037 RESID 79 (G): 2.276 ----- -0.058 -0.742 ----- 0.850 RESID 80 (D): -3.548 -0.063 0.776 -0.017 -0.751 -0.477 RESID 81 (S): -1.600 0.162 -0.588 -0.957 0.191 0.276 RESID 82 (A): 0.330 -0.026 ----- 0.332 -0.299 0.020 RESID 83 (P): ----- 0.065 0.031 0.091 -0.365 ----- RESID 84 (W): 3.097 -0.309 0.309 0.160 -1.338 0.312 RESID 85 (H): -2.214 0.030 -0.006 -1.523 -1.113 0.133 RESID 86 (S): 0.290 0.170 0.723 1.300 -0.192 0.310 RESID 87 (G): 5.647 ----- 0.588 -0.554 ----- 0.283 RESID 88 (G): 1.212 ----- -0.679 -0.357 ----- 0.061 RESID 89 (N): -3.170 0.190 0.510 -0.363 -0.468 -0.205 RESID 90 (W): 0.395 0.035 -0.072 -0.037 -0.330 -0.116 RESID 91 (I): 1.750 0.374 -0.029 -0.038 0.727 0.591 RESID 92 (L): -5.546 0.269 -0.722 -1.276 1.743 -0.324 RESID 93 (G): -3.561 ----- -1.550 -2.194 ----- -4.026 RESID 94 (S): -7.031 -0.235 -0.344 -2.002 -0.324 -1.620 RESID 95 (R): 1.277 0.180 -1.251 0.292 -0.123 1.416 RESID 96 (E): -2.210 0.214 -0.386 -2.292 0.198 -0.330 RESID 97 (N): 4.703 -0.191 -0.576 0.578 0.120 0.517 RESID 98 (Q): -1.179 -0.121 -1.074 0.430 -0.410 0.258 RESID 99 (N): 0.765 0.071 0.161 0.430 -0.039 -0.033 RESID 100 (V): 0.715 0.001 -1.073 0.138 0.824 0.610 RESID 101 (V): -6.625 0.179 1.172 -0.926 -0.456 -0.039 RESID 102 (A): 0.470 -0.232 1.097 1.929 -0.656 -0.058 RESID 103 (I): -3.602 -0.293 -0.557 1.545 0.797 -0.632 RESID 104 (N): -0.462 0.232 1.340 0.481 -1.437 -0.462 RESID 105 (V): -4.504 0.133 1.082 -1.963 0.773 0.165 RESID 106 (E): -5.046 -0.368 -0.046 0.064 -1.113 0.012 RESID 107 (S): -1.730 0.469 0.635 -0.687 1.153 0.130 RESID 108 (G): 5.136 ----- -0.600 -0.481 ----- 0.799 RESID 109 (D): 0.838 0.010 0.905 -0.674 -3.106 0.927 RESID 110 (D): -1.594 -0.344 -0.425 1.977 -1.425 0.685 RESID 111 (G): -3.816 ----- -0.821 -0.247 ----- 0.947 RESID 112 (Q): 1.767 -0.051 1.369 0.087 -1.708 -1.121 RESID 113 (T): 5.823 0.134 1.655 0.091 -0.103 2.458 RESID 114 (L): -0.981 -0.148 0.175 -1.107 2.503 -0.073 RESID 115 (N): -2.093 -0.180 -0.151 0.510 0.817 0.803 RESID 116 (G): 0.068 ----- 0.094 0.320 ----- -0.109 RESID 117 (T): 6.343 -0.060 -1.745 -0.598 0.219 -0.136 RESID 118 (M): -1.944 -0.320 -1.182 0.037 -3.723 -0.237 RESID 119 (T): -2.433 -0.692 0.371 -0.009 -0.150 -0.069 RESID 120 (Y): 4.163 -0.037 -2.339 0.467 0.425 2.009 RESID 121 (A): -6.568 -0.081 1.329 -0.798 -0.181 0.116 RESID 122 (G): 6.394 ----- 0.288 0.057 ----- 0.556 RESID 123 (E): -1.351 0.027 -0.645 -1.625 1.303 0.027 RESID 124 (G): -2.752 ----- ----- -0.656 ----- 0.277 RESID 125 (P): ----- -0.196 1.371 0.413 0.264 ----- RESID 126 (I): -2.064 0.146 0.617 0.329 1.270 0.572 RESID 127 (G): -1.647 ----- 0.947 1.832 ----- 0.119 RESID 128 (F): -1.064 -0.340 -0.319 0.254 -0.173 -0.355 RESID 129 (K): 2.727 0.056 -0.434 1.338 -0.114 -0.241 RESID 130 (G): 1.357 ----- -0.315 0.502 ----- 0.578 RESID 131 (T): 3.635 -0.218 -0.503 1.112 -1.016 0.072 RESID 132 (L): 1.727 -0.575 -1.132 0.322 0.353 0.046 DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 126 Average Difference: 0.665 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 154 Average Difference: 0.006 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 124 Average Difference: 0.022 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 130 Average Difference: 0.123 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 106 Average Difference: 0.074 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 126 Average Difference: -0.028 +/- 0.800 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (L): N 123.202 123.202 123.114 0.088 RESID 3 (L): HA 5.157 5.157 4.946 0.211 RESID 3 (L): C 175.786 175.786 175.206 0.580 RESID 3 (L): CA 54.284 54.284 54.181 0.103 RESID 3 (L): CB 43.330 43.330 43.225 0.105 RESID 3 (L): H 8.711 8.711 8.301 0.410 RESID 4 (Y): N 120.906 120.906 125.302 -4.396 RESID 4 (Y): HA 5.024 5.024 4.895 0.129 RESID 4 (Y): C 175.953 175.953 174.690 1.263 RESID 4 (Y): CA 56.377 56.377 56.938 -0.561 RESID 4 (Y): CB 41.655 41.655 42.038 -0.383 RESID 4 (Y): H 9.142 9.142 9.492 -0.350 RESID 5 (N): N 120.496 120.496 120.751 -0.255 RESID 5 (N): HA 5.116 5.116 4.805 0.311 RESID 5 (N): C 174.953 174.953 173.574 1.379 RESID 5 (N): CA 52.947 52.947 53.210 -0.263 RESID 5 (N): CB 38.891 38.891 40.290 -1.399 RESID 5 (N): H 8.787 8.787 9.070 -0.283 RESID 6 (V): N 127.428 127.428 126.252 1.176 RESID 6 (V): HA 4.362 4.362 4.263 0.099 RESID 6 (V): C 174.955 174.955 174.588 0.367 RESID 6 (V): CA 61.433 61.433 61.297 0.136 RESID 6 (V): CB 33.331 33.331 33.467 -0.135 RESID 6 (V): H 8.806 8.806 7.948 0.858 RESID 7 (E): N 124.355 124.355 126.898 -2.543 RESID 7 (E): HA 4.982 4.982 4.886 0.096 RESID 7 (E): C 174.551 174.551 174.887 -0.336 RESID 7 (E): CA 53.789 53.789 54.684 -0.895 RESID 7 (E): CB 34.567 34.567 33.116 1.451 RESID 7 (E): H 8.800 8.800 8.821 -0.021 RESID 8 (N): N 116.231 116.231 121.554 -5.323 RESID 8 (N): HA 6.041 6.041 5.773 0.268 RESID 8 (N): C 172.709 172.709 173.462 -0.753 RESID 8 (N): CA 51.617 51.617 52.446 -0.829 RESID 8 (N): CB 45.585 45.585 42.968 2.617 RESID 8 (N): H 9.320 9.320 9.169 0.151 RESID 9 (Q): N 120.762 120.762 122.923 -2.161 RESID 9 (Q): HA 4.174 4.174 4.276 -0.102 RESID 9 (Q): C 173.454 173.454 173.565 -0.111 RESID 9 (Q): CA 53.960 53.960 53.848 0.112 RESID 9 (Q): CB 30.691 30.691 31.578 -0.888 RESID 9 (Q): H 6.887 6.887 8.557 -1.670 RESID 10 (W): N 127.775 127.775 124.090 3.685 RESID 10 (W): HA 4.988 4.988 5.106 -0.118 RESID 10 (W): C 175.281 175.281 176.317 -1.036 RESID 10 (W): CA 56.293 56.293 56.433 -0.140 RESID 10 (W): CB 29.742 29.742 31.510 -1.768 RESID 10 (W): H 8.518 8.518 7.736 0.782 RESID 11 (G): N 107.838 107.838 111.107 -3.269 RESID 11 (G): C 174.733 174.733 174.265 0.468 RESID 11 (G): CA 44.836 44.836 44.716 0.120 RESID 11 (G): H 8.461 8.461 8.716 -0.255 RESID 12 (G): N 109.696 109.696 108.197 1.499 RESID 12 (G): C 174.133 174.133 173.913 0.220 RESID 12 (G): CA 43.789 43.789 44.620 -0.831 RESID 12 (G): H 8.138 8.138 7.457 0.681 RESID 13 (S): N 111.308 111.308 114.661 -3.353 RESID 13 (S): HA 4.092 4.092 4.386 -0.294 RESID 13 (S): C 175.622 175.622 175.397 0.225 RESID 13 (S): CA 60.494 60.494 59.536 0.958 RESID 13 (S): CB 63.028 63.028 63.610 -0.582 RESID 13 (S): H 8.215 8.215 8.526 -0.311 RESID 14 (S): N 115.290 115.290 116.112 -0.822 RESID 14 (S): HA 4.566 4.566 4.337 0.229 RESID 14 (S): C 173.532 173.532 174.119 -0.587 RESID 14 (S): CA 57.317 57.317 58.110 -0.793 RESID 14 (S): CB 63.230 63.230 63.157 0.073 RESID 14 (S): H 8.213 8.213 7.850 0.363 RESID 15 (A): N 126.470 126.470 125.638 0.832 RESID 15 (A): HA 4.403 4.403 4.469 -0.066 RESID 15 (A): CA 50.464 50.464 49.437 1.028 RESID 15 (A): CB 18.229 18.229 18.300 -0.071 RESID 15 (A): H 7.308 7.308 7.346 -0.038 RESID 16 (P): HA 4.409 4.409 4.256 0.153 RESID 16 (P): C 175.627 175.627 175.433 0.194 RESID 16 (P): CA 62.392 62.392 62.405 -0.013 RESID 16 (P): CB 32.137 32.137 32.501 -0.364 RESID 17 (W): N 120.228 120.228 121.165 -0.937 RESID 17 (W): HA 4.318 4.318 4.496 -0.178 RESID 17 (W): C 175.951 175.951 176.221 -0.270 RESID 17 (W): CA 56.915 56.915 56.956 -0.041 RESID 17 (W): CB 29.409 29.409 30.469 -1.060 RESID 17 (W): H 8.380 8.380 8.158 0.222 RESID 18 (N): N 120.663 120.663 122.920 -2.257 RESID 18 (N): HA 5.086 5.086 5.061 0.025 RESID 18 (N): C 174.793 174.793 174.148 0.645 RESID 18 (N): CA 51.601 51.601 52.100 -0.499 RESID 18 (N): CB 42.648 42.648 40.966 1.682 RESID 18 (N): H 9.094 9.094 8.836 0.258 RESID 19 (E): N 122.202 122.202 124.574 -2.372 RESID 19 (E): HA 4.139 4.139 4.939 -0.800 RESID 19 (E): C 176.869 176.869 176.414 0.455 RESID 19 (E): CA 58.600 58.600 55.961 2.639 RESID 19 (E): CB 29.382 29.382 29.972 -0.590 RESID 19 (E): H 9.013 9.013 8.918 0.095 RESID 20 (G): N 112.893 112.893 112.787 0.106 RESID 20 (G): C 174.878 174.878 173.153 1.725 RESID 20 (G): CA 44.995 44.995 45.085 -0.090 RESID 20 (G): H 8.926 8.926 8.523 0.403 RESID 21 (G): N 110.354 110.354 107.253 3.101 RESID 21 (G): C 171.623 171.623 171.927 -0.304 RESID 21 (G): CA 44.398 44.398 45.457 -1.059 RESID 21 (G): H 8.258 8.258 7.739 0.519 RESID 22 (Q): N 117.541 117.541 117.677 -0.136 RESID 22 (Q): HA 5.677 5.677 4.927 0.750 RESID 22 (Q): C 175.957 175.957 174.329 1.628 RESID 22 (Q): CA 54.944 54.944 54.772 0.172 RESID 22 (Q): CB 31.085 31.085 32.229 -1.144 RESID 22 (Q): H 8.564 8.564 8.602 -0.038 RESID 23 (W): N 127.208 127.208 122.624 4.584 RESID 23 (W): HA 5.199 5.199 5.086 0.113 RESID 23 (W): CA 54.531 54.531 54.623 -0.093 RESID 23 (W): CB 31.683 31.683 32.426 -0.743 RESID 23 (W): H 9.347 9.347 9.022 0.325 RESID 24 (E): N 123.504 123.504 120.502 3.002 RESID 24 (E): HA 5.508 5.508 5.391 0.117 RESID 24 (E): C 174.222 174.222 175.176 -0.954 RESID 24 (E): CA 55.591 55.591 55.409 0.182 RESID 24 (E): CB 30.615 30.615 33.178 -2.563 RESID 24 (E): H 9.296 9.296 8.588 0.708 RESID 25 (I): N 123.447 123.447 126.658 -3.211 RESID 25 (I): HA 3.436 3.436 3.266 0.170 RESID 25 (I): C 175.790 175.790 174.543 1.247 RESID 25 (I): CA 59.627 59.627 59.798 -0.171 RESID 25 (I): CB 40.952 40.952 40.037 0.915 RESID 25 (I): H 8.635 8.635 8.434 0.201 RESID 26 (G): N 111.544 111.544 113.782 -2.238 RESID 26 (G): C 172.122 172.122 174.606 -2.484 RESID 26 (G): CA 44.078 44.078 44.776 -0.698 RESID 26 (G): H 3.381 3.381 6.987 -3.606 RESID 27 (S): N 112.279 112.279 117.978 -5.699 RESID 27 (S): HA 4.876 4.876 4.746 0.130 RESID 27 (S): C 174.113 174.113 174.136 -0.023 RESID 27 (S): CA 56.954 56.954 58.823 -1.869 RESID 27 (S): CB 64.554 64.554 64.082 0.473 RESID 27 (S): H 8.212 8.212 8.996 -0.784 RESID 28 (R): N 120.872 120.872 121.310 -0.438 RESID 28 (R): HA 4.763 4.763 4.686 0.077 RESID 28 (R): C 176.119 176.119 175.884 0.235 RESID 28 (R): CA 55.117 55.117 55.679 -0.562 RESID 28 (R): CB 31.830 31.830 33.031 -1.201 RESID 28 (R): H 7.849 7.849 7.760 0.089 RESID 29 (S): N 118.985 118.985 117.617 1.368 RESID 29 (S): HA 4.192 4.192 4.531 -0.339 RESID 29 (S): C 174.622 174.622 174.977 -0.355 RESID 29 (S): CA 60.072 60.072 58.601 1.471 RESID 29 (S): CB 62.876 62.876 63.559 -0.682 RESID 29 (S): H 8.892 8.892 8.883 0.009 RESID 30 (D): N 117.632 117.632 121.667 -4.035 RESID 30 (D): HA 4.618 4.618 4.490 0.128 RESID 30 (D): C 175.101 175.101 176.374 -1.273 RESID 30 (D): CA 53.052 53.052 56.030 -2.978 RESID 30 (D): CB 40.523 40.523 40.889 -0.366 RESID 30 (D): H 8.441 8.441 8.403 0.038 RESID 31 (Q): N 118.273 118.273 116.566 1.707 RESID 31 (Q): HA 4.485 4.485 4.546 -0.061 RESID 31 (Q): C 173.453 173.453 173.693 -0.240 RESID 31 (Q): CA 54.868 54.868 55.221 -0.353 RESID 31 (Q): CB 33.249 33.249 31.612 1.637 RESID 31 (Q): H 7.029 7.029 7.794 -0.765 RESID 32 (N): N 120.865 120.865 118.674 2.191 RESID 32 (N): HA 5.120 5.120 5.002 0.118 RESID 32 (N): C 175.198 175.198 174.702 0.496 RESID 32 (N): CA 51.869 51.869 53.129 -1.260 RESID 32 (N): CB 39.630 39.630 40.096 -0.466 RESID 32 (N): H 8.713 8.713 8.571 0.142 RESID 33 (V): N 122.111 122.111 119.164 2.947 RESID 33 (V): HA 3.705 3.705 4.209 -0.504 RESID 33 (V): C 174.950 174.950 175.855 -0.905 RESID 33 (V): CA 63.847 63.847 61.831 2.016 RESID 33 (V): CB 32.350 32.350 31.568 0.782 RESID 33 (V): H 8.542 8.542 8.757 -0.215 RESID 34 (V): N 113.282 113.282 119.011 -5.729 RESID 34 (V): HA 4.645 4.645 4.578 0.067 RESID 34 (V): C 175.574 175.574 174.530 1.044 RESID 34 (V): CA 59.974 59.974 61.311 -1.337 RESID 34 (V): CB 33.029 33.029 34.194 -1.165 RESID 34 (V): H 8.744 8.744 8.070 0.674 RESID 35 (A): N 122.102 122.102 121.531 0.571 RESID 35 (A): HA 4.803 4.803 5.177 -0.374 RESID 35 (A): C 175.947 175.947 174.930 1.017 RESID 35 (A): CA 53.250 53.250 50.559 2.691 RESID 35 (A): CB 21.628 21.628 22.336 -0.708 RESID 35 (A): H 7.677 7.677 7.748 -0.071 RESID 36 (I): N 118.005 118.005 121.629 -3.624 RESID 36 (I): HA 4.028 4.028 4.382 -0.354 RESID 36 (I): C 173.116 173.116 173.918 -0.802 RESID 36 (I): CA 62.182 62.182 61.106 1.075 RESID 36 (I): CB 42.485 42.485 42.117 0.367 RESID 36 (I): H 8.126 8.126 8.607 -0.481 RESID 37 (N): N 125.632 125.632 125.963 -0.331 RESID 37 (N): HA 5.681 5.681 5.753 -0.072 RESID 37 (N): C 174.854 174.854 173.869 0.985 RESID 37 (N): CA 52.530 52.530 52.331 0.199 RESID 37 (N): CB 38.853 38.853 41.262 -2.409 RESID 37 (N): H 8.577 8.577 8.802 -0.225 RESID 38 (V): N 114.223 114.223 118.047 -3.824 RESID 38 (V): HA 5.203 5.203 4.956 0.247 RESID 38 (V): C 174.854 174.854 173.276 1.578 RESID 38 (V): CA 57.980 57.980 59.736 -1.756 RESID 38 (V): CB 36.044 36.044 35.773 0.271 RESID 38 (V): H 8.874 8.874 8.739 0.135 RESID 39 (E): N 118.277 118.277 122.661 -4.384 RESID 39 (E): HA 5.082 5.082 5.206 -0.124 RESID 39 (E): C 174.548 174.548 175.576 -1.028 RESID 39 (E): CA 54.993 54.993 53.897 1.096 RESID 39 (E): CB 33.578 33.578 34.557 -0.979 RESID 39 (E): H 8.761 8.761 9.354 -0.593 RESID 40 (S): N 114.960 114.960 120.774 -5.814 RESID 40 (S): HA 5.265 5.265 4.709 0.556 RESID 40 (S): C 175.783 175.783 175.129 0.654 RESID 40 (S): CA 55.880 55.880 58.089 -2.209 RESID 40 (S): CB 65.911 65.911 63.443 2.468 RESID 40 (S): H 8.500 8.500 8.604 -0.104 RESID 41 (G): N 117.567 117.567 112.727 4.840 RESID 41 (G): C 174.119 174.119 174.755 -0.636 RESID 41 (G): CA 44.688 44.688 45.319 -0.631 RESID 41 (G): H 9.533 9.533 8.926 0.607 RESID 42 (D): N 122.141 122.141 120.606 1.535 RESID 42 (D): HA 4.800 4.800 4.808 -0.008 RESID 42 (D): C 176.121 176.121 176.577 -0.456 RESID 42 (D): CA 52.146 52.146 53.787 -1.641 RESID 42 (D): CB 39.354 39.354 42.210 -2.856 RESID 42 (D): H 8.644 8.644 7.817 0.827 RESID 43 (D): N 116.025 116.025 120.090 -4.065 RESID 43 (D): HA 4.229 4.229 4.487 -0.258 RESID 43 (D): C 176.018 176.018 176.799 -0.781 RESID 43 (D): CA 55.249 55.249 55.187 0.062 RESID 43 (D): CB 38.559 38.559 38.801 -0.242 RESID 43 (D): H 9.111 9.111 8.631 0.480 RESID 44 (G): N 104.263 104.263 108.942 -4.679 RESID 44 (G): C 173.922 173.922 175.305 -1.383 RESID 44 (G): CA 45.301 45.301 45.268 0.033 RESID 44 (G): H 9.063 9.063 8.179 0.884 RESID 45 (Q): N 121.691 121.691 118.418 3.273 RESID 45 (Q): HA 4.086 4.086 4.163 -0.077 RESID 45 (Q): C 176.284 176.284 175.494 0.790 RESID 45 (Q): CA 58.118 58.118 57.640 0.478 RESID 45 (Q): CB 27.674 27.674 29.183 -1.509 RESID 45 (Q): H 7.356 7.356 8.255 -0.899 RESID 46 (T): N 111.843 111.843 111.842 0.001 RESID 46 (T): HA 5.355 5.355 5.473 -0.118 RESID 46 (T): C 174.451 174.451 172.522 1.929 RESID 46 (T): CA 59.644 59.644 59.936 -0.292 RESID 46 (T): CB 72.714 72.714 70.286 2.428 RESID 46 (T): H 10.123 10.123 7.666 2.457 RESID 47 (L): N 119.302 119.302 127.995 -8.693 RESID 47 (L): HA 4.807 4.807 4.667 0.140 RESID 47 (L): C 175.487 175.487 174.996 0.491 RESID 47 (L): CA 53.070 53.070 53.694 -0.624 RESID 47 (L): CB 48.003 48.003 43.996 4.006 RESID 47 (L): H 8.364 8.364 8.716 -0.352 RESID 48 (N): N 116.844 116.844 120.012 -3.168 RESID 48 (N): HA 5.729 5.729 5.931 -0.202 RESID 48 (N): C 174.460 174.460 174.953 -0.493 RESID 48 (N): CA 52.739 52.739 51.734 1.005 RESID 48 (N): CB 43.413 43.413 43.018 0.395 RESID 48 (N): H 8.748 8.748 8.770 -0.022 RESID 49 (G): N 109.417 109.417 108.991 0.426 RESID 49 (G): C 172.126 172.126 172.240 -0.114 RESID 49 (G): CA 46.491 46.491 46.207 0.284 RESID 49 (G): H 8.744 8.744 9.032 -0.288 RESID 50 (T): N 119.162 119.162 113.847 5.315 RESID 50 (T): HA 5.556 5.556 5.543 0.013 RESID 50 (T): C 171.790 171.790 172.757 -0.967 RESID 50 (T): CA 59.371 59.371 60.035 -0.664 RESID 50 (T): CB 72.799 72.799 72.628 0.171 RESID 50 (T): H 8.799 8.799 8.996 -0.197 RESID 51 (M): N 115.232 115.232 122.433 -7.201 RESID 51 (M): HA 4.886 4.886 4.669 0.217 RESID 51 (M): C 172.708 172.708 173.740 -1.032 RESID 51 (M): CA 54.722 54.722 54.430 0.292 RESID 51 (M): CB 34.557 34.557 36.771 -2.214 RESID 51 (M): H 9.062 9.062 9.304 -0.242 RESID 52 (T): N 113.697 113.697 123.174 -9.477 RESID 52 (T): HA 4.682 4.682 4.797 -0.115 RESID 52 (T): C 173.952 173.952 173.507 0.445 RESID 52 (T): CA 61.395 61.395 61.075 0.320 RESID 52 (T): CB 71.734 71.734 70.787 0.947 RESID 52 (T): H 8.685 8.685 8.746 -0.061 RESID 53 (Y): N 129.086 129.086 125.472 3.614 RESID 53 (Y): HA 4.800 4.800 4.837 -0.037 RESID 53 (Y): C 175.214 175.214 176.591 -1.377 RESID 53 (Y): CA 58.881 58.881 58.048 0.833 RESID 53 (Y): CB 40.512 40.512 39.622 0.890 RESID 53 (Y): H 10.112 10.112 8.948 1.164 RESID 54 (A): N 119.947 119.947 123.633 -3.686 RESID 54 (A): HA 4.002 4.002 4.267 -0.265 RESID 54 (A): C 178.285 178.285 177.634 0.651 RESID 54 (A): CA 53.971 53.971 53.302 0.669 RESID 54 (A): CB 18.717 18.717 17.877 0.840 RESID 54 (A): H 8.704 8.704 8.328 0.376 RESID 55 (G): N 110.940 110.940 112.157 -1.217 RESID 55 (G): C 173.903 173.903 174.175 -0.272 RESID 55 (G): CA 45.016 45.016 45.204 -0.188 RESID 55 (G): H 8.745 8.745 8.599 0.146 RESID 56 (E): N 120.073 120.073 119.635 0.438 RESID 56 (E): HA 4.709 4.709 4.623 0.086 RESID 56 (E): C 175.906 175.906 175.843 0.063 RESID 56 (E): CA 54.423 54.423 55.100 -0.677 RESID 56 (E): CB 32.824 32.824 32.559 0.265 RESID 56 (E): H 8.039 8.039 7.828 0.211 RESID 57 (G): N 105.298 105.298 109.162 -3.864 RESID 57 (G): CA 43.802 43.802 43.904 -0.102 RESID 57 (G): H 7.937 7.937 8.413 -0.476 RESID 58 (P): HA 4.934 4.934 4.747 0.187 RESID 58 (P): C 177.785 177.785 176.533 1.252 RESID 58 (P): CA 63.132 63.132 63.070 0.062 RESID 58 (P): CB 31.840 31.840 32.499 -0.659 RESID 59 (I): N 117.386 117.386 117.698 -0.312 RESID 59 (I): HA 4.988 4.988 4.632 0.356 RESID 59 (I): C 175.688 175.688 175.408 0.280 RESID 59 (I): CA 59.543 59.543 59.116 0.427 RESID 59 (I): CB 42.288 42.288 41.216 1.072 RESID 59 (I): H 9.600 9.600 8.889 0.711 RESID 60 (G): N 107.164 107.164 107.826 -0.662 RESID 60 (G): C 173.787 173.787 172.731 1.056 RESID 60 (G): CA 46.235 46.235 44.739 1.496 RESID 60 (G): H 8.957 8.957 8.493 0.464 RESID 61 (F): N 124.597 124.597 126.537 -1.940 RESID 61 (F): HA 5.223 5.223 5.729 -0.506 RESID 61 (F): C 173.126 173.126 173.332 -0.206 RESID 61 (F): CA 56.861 56.861 56.331 0.530 RESID 61 (F): CB 43.217 43.217 43.504 -0.287 RESID 61 (F): H 8.788 8.788 9.327 -0.539 RESID 62 (R): N 129.706 129.706 127.288 2.418 RESID 62 (R): HA 5.132 5.132 5.353 -0.221 RESID 62 (R): C 172.456 172.456 172.955 -0.499 RESID 62 (R): CA 54.954 54.954 53.813 1.141 RESID 62 (R): CB 32.870 32.870 34.224 -1.354 RESID 62 (R): H 8.405 8.405 8.324 0.081 RESID 63 (A): N 122.744 122.744 129.155 -6.411 RESID 63 (A): HA 5.345 5.345 5.311 0.034 RESID 63 (A): C 176.120 176.120 175.672 0.448 RESID 63 (A): CA 49.919 49.919 49.946 -0.027 RESID 63 (A): CB 24.773 24.773 22.543 2.230 RESID 63 (A): H 8.628 8.628 8.826 -0.198 RESID 64 (T): N 116.855 116.855 119.669 -2.814 RESID 64 (T): HA 4.848 4.848 5.147 -0.299 RESID 64 (T): C 172.957 172.957 174.400 -1.443 RESID 64 (T): CA 61.211 61.211 61.146 0.065 RESID 64 (T): CB 71.064 71.064 71.403 -0.339 RESID 64 (T): H 8.315 8.315 8.947 -0.632 RESID 65 (L): N 129.360 129.360 128.592 0.768 RESID 65 (L): HA 3.362 3.362 3.893 -0.531 RESID 65 (L): C 176.459 176.459 177.151 -0.692 RESID 65 (L): CA 55.687 55.687 56.314 -0.627 RESID 65 (L): CB 41.711 41.711 42.074 -0.363 RESID 65 (L): H 8.877 8.877 9.022 -0.145 RESID 66 (L): N 128.683 128.683 126.238 2.445 RESID 66 (L): HA 4.376 4.376 4.128 0.248 RESID 66 (L): C 177.621 177.621 177.904 -0.283 RESID 66 (L): CA 54.700 54.700 56.747 -2.047 RESID 66 (L): CB 42.302 42.302 42.245 0.057 RESID 66 (L): H 9.320 9.320 8.929 0.391 RESID 67 (G): N 105.361 105.361 105.043 0.318 RESID 67 (G): C 173.618 173.618 173.455 0.163 RESID 67 (G): CA 43.367 43.367 45.467 -2.100 RESID 67 (G): H 6.639 6.639 7.578 -0.939 RESID 68 (N): N 121.848 121.848 117.543 4.305 RESID 68 (N): HA 4.331 4.331 4.727 -0.396 RESID 68 (N): C 174.316 174.316 174.415 -0.099 RESID 68 (N): CA 54.552 54.552 53.712 0.840 RESID 68 (N): CB 37.165 37.165 39.586 -2.421 RESID 68 (N): H 9.236 9.236 7.867 1.369 RESID 69 (N): N 109.509 109.509 116.613 -7.104 RESID 69 (N): HA 4.080 4.080 4.706 -0.626 RESID 69 (N): C 171.456 171.456 173.969 -2.513 RESID 69 (N): CA 55.750 55.750 53.263 2.487 RESID 69 (N): CB 37.306 37.306 40.040 -2.734 RESID 69 (N): H 8.651 8.651 8.298 0.353 RESID 70 (S): N 113.479 113.479 115.565 -2.086 RESID 70 (S): HA 5.437 5.437 4.999 0.438 RESID 70 (S): C 173.750 173.750 173.022 0.728 RESID 70 (S): CA 57.139 57.139 58.527 -1.388 RESID 70 (S): CB 63.818 63.818 63.772 0.046 RESID 70 (S): H 7.693 7.693 7.607 0.086 RESID 71 (Y): N 123.132 123.132 125.076 -1.944 RESID 71 (Y): HA 5.143 5.143 4.867 0.276 RESID 71 (Y): CA 56.648 56.648 56.925 -0.277 RESID 71 (Y): CB 42.445 42.445 42.158 0.287 RESID 71 (Y): H 9.326 9.326 9.521 -0.195 RESID 72 (E): N 122.396 122.396 121.779 0.617 RESID 72 (E): HA 4.806 4.806 4.919 -0.113 RESID 72 (E): C 175.698 175.698 174.946 0.752 RESID 72 (E): CA 55.167 55.167 54.773 0.394 RESID 72 (E): CB 30.184 30.184 32.574 -2.390 RESID 72 (E): H 8.624 8.624 9.258 -0.634 RESID 73 (V): N 128.513 128.513 127.459 1.054 RESID 73 (V): HA 4.199 4.199 4.282 -0.083 RESID 73 (V): C 175.369 175.369 174.569 0.800 RESID 73 (V): CA 61.480 61.480 61.079 0.401 RESID 73 (V): CB 33.333 33.333 33.108 0.226 RESID 73 (V): H 8.564 8.564 9.137 -0.573 RESID 74 (E): N 124.842 124.842 127.142 -2.300 RESID 74 (E): HA 5.087 5.087 5.028 0.059 RESID 74 (E): C 174.415 174.415 174.867 -0.452 RESID 74 (E): CA 54.337 54.337 54.921 -0.584 RESID 74 (E): CB 35.157 35.157 32.696 2.461 RESID 74 (E): H 9.011 9.011 8.951 0.060 RESID 75 (N): N 116.136 116.136 122.527 -6.391 RESID 75 (N): HA 6.139 6.139 5.623 0.516 RESID 75 (N): C 172.703 172.703 173.920 -1.217 RESID 75 (N): CA 51.825 51.825 51.872 -0.047 RESID 75 (N): CB 45.896 45.896 42.637 3.259 RESID 75 (N): H 9.424 9.424 9.336 0.088 RESID 76 (Q): N 120.762 120.762 121.903 -1.141 RESID 76 (Q): HA 4.040 4.040 4.453 -0.413 RESID 76 (Q): C 173.113 173.113 174.070 -0.957 RESID 76 (Q): CA 54.223 54.223 54.609 -0.386 RESID 76 (Q): CB 30.348 30.348 30.352 -0.005 RESID 76 (Q): H 7.106 7.106 8.970 -1.864 RESID 77 (W): N 125.598 125.598 125.404 0.194 RESID 77 (W): HA 5.152 5.152 5.000 0.152 RESID 77 (W): C 175.502 175.502 175.553 -0.051 RESID 77 (W): CA 55.764 55.764 56.987 -1.223 RESID 77 (W): CB 29.999 29.999 30.896 -0.897 RESID 77 (W): H 8.181 8.181 8.000 0.181 RESID 78 (G): N 107.901 107.901 107.252 0.649 RESID 78 (G): C 174.611 174.611 174.842 -0.231 RESID 78 (G): CA 44.902 44.902 45.634 -0.732 RESID 78 (G): H 8.778 8.778 9.722 -0.944 RESID 79 (G): N 109.844 109.844 107.863 1.981 RESID 79 (G): C 173.782 173.782 174.160 -0.378 RESID 79 (G): CA 43.793 43.793 44.527 -0.734 RESID 79 (G): H 8.198 8.198 7.731 0.467 RESID 80 (D): N 115.837 115.837 120.362 -4.525 RESID 80 (D): HA 4.241 4.241 4.303 -0.062 RESID 80 (D): C 177.285 177.285 176.912 0.373 RESID 80 (D): CA 56.183 56.183 55.753 0.430 RESID 80 (D): CB 40.523 40.523 41.153 -0.630 RESID 80 (D): H 8.132 8.132 8.556 -0.424 RESID 81 (S): N 112.690 112.690 112.441 0.249 RESID 81 (S): HA 4.513 4.513 4.250 0.263 RESID 81 (S): C 173.684 173.684 174.402 -0.718 RESID 81 (S): CA 57.232 57.232 57.993 -0.761 RESID 81 (S): CB 63.170 63.170 62.991 0.179 RESID 81 (S): H 8.179 8.179 7.952 0.227 RESID 82 (A): N 126.310 126.310 126.616 -0.306 RESID 82 (A): HA 4.403 4.403 4.413 -0.010 RESID 82 (A): CA 50.466 50.466 49.781 0.685 RESID 82 (A): CB 18.198 18.198 18.472 -0.274 RESID 82 (A): H 7.274 7.274 7.248 0.026 RESID 83 (P): HA 4.373 4.373 4.180 0.193 RESID 83 (P): C 175.378 175.378 175.605 -0.227 RESID 83 (P): CA 62.327 62.327 62.113 0.214 RESID 83 (P): CB 32.164 32.164 32.483 -0.319 RESID 84 (W): N 120.106 120.106 120.062 0.044 RESID 84 (W): HA 4.271 4.271 4.300 -0.029 RESID 84 (W): C 176.358 176.358 176.183 0.175 RESID 84 (W): CA 56.946 56.946 57.827 -0.881 RESID 84 (W): CB 29.716 29.716 29.651 0.065 RESID 84 (W): H 8.329 8.329 8.086 0.243 RESID 85 (H): N 118.543 118.543 120.850 -2.307 RESID 85 (H): HA 4.918 4.918 4.871 0.047 RESID 85 (H): C 174.950 174.950 175.164 -0.214 RESID 85 (H): CA 53.469 53.469 54.964 -1.495 RESID 85 (H): CB 31.673 31.673 32.674 -1.001 RESID 85 (H): H 9.204 9.204 9.126 0.078 RESID 86 (S): N 117.803 117.803 117.450 0.353 RESID 86 (S): HA 4.412 4.412 4.263 0.149 RESID 86 (S): C 175.691 175.691 175.328 0.363 RESID 86 (S): CA 60.257 60.257 59.076 1.181 RESID 86 (S): CB 63.015 63.015 63.341 -0.326 RESID 86 (S): H 9.168 9.168 8.882 0.286 RESID 87 (G): N 115.773 115.773 112.695 3.078 RESID 87 (G): C 174.288 174.288 174.135 0.153 RESID 87 (G): CA 44.701 44.701 44.971 -0.270 RESID 87 (G): H 9.284 9.284 8.986 0.298 RESID 88 (G): N 109.162 109.162 108.228 0.934 RESID 88 (G): C 171.120 171.120 171.698 -0.578 RESID 88 (G): CA 44.594 44.594 44.923 -0.329 RESID 88 (G): H 8.054 8.054 8.052 0.002 RESID 89 (N): N 117.048 117.048 119.496 -2.448 RESID 89 (N): HA 6.038 6.038 5.739 0.299 RESID 89 (N): C 175.287 175.287 174.827 0.460 RESID 89 (N): CA 51.865 51.865 53.253 -1.388 RESID 89 (N): CB 39.605 39.605 41.826 -2.221 RESID 89 (N): H 8.516 8.516 8.596 -0.080 RESID 90 (W): N 125.844 125.844 121.273 4.571 RESID 90 (W): HA 5.253 5.253 5.232 0.021 RESID 90 (W): C 175.278 175.278 174.844 0.434 RESID 90 (W): CA 54.268 54.268 55.372 -1.104 RESID 90 (W): CB 31.958 31.958 33.708 -1.750 RESID 90 (W): H 9.282 9.282 9.387 -0.105 RESID 91 (I): N 123.134 123.134 120.218 2.916 RESID 91 (I): HA 5.446 5.446 5.108 0.338 RESID 91 (I): C 175.489 175.489 175.206 0.283 RESID 91 (I): CA 60.826 60.826 60.735 0.091 RESID 91 (I): CB 39.676 39.676 40.086 -0.410 RESID 91 (I): H 9.318 9.318 8.785 0.533 RESID 92 (L): N 123.452 123.452 128.346 -4.894 RESID 92 (L): HA 3.942 3.942 3.693 0.249 RESID 92 (L): C 173.620 173.620 174.255 -0.635 RESID 92 (L): CA 52.256 52.256 53.693 -1.437 RESID 92 (L): CB 43.508 43.508 42.597 0.911 RESID 92 (L): H 8.463 8.463 9.128 -0.665 RESID 93 (G): N 103.987 103.987 107.066 -3.079 RESID 93 (G): C 172.284 172.284 174.106 -1.822 RESID 93 (G): CA 43.500 43.500 45.326 -1.826 RESID 93 (G): H 2.937 2.937 6.720 -3.783 RESID 94 (S): N 110.274 110.274 116.466 -6.192 RESID 94 (S): HA 4.711 4.711 4.848 -0.137 RESID 94 (S): C 174.784 174.784 175.051 -0.267 RESID 94 (S): CA 56.555 56.555 59.278 -2.723 RESID 94 (S): CB 65.051 65.051 64.003 1.048 RESID 94 (S): H 7.919 7.919 8.976 -1.057 RESID 95 (R): N 123.020 123.020 120.690 2.330 RESID 95 (R): HA 4.672 4.672 4.480 0.192 RESID 95 (R): C 176.120 176.120 176.661 -0.541 RESID 95 (R): CA 55.374 55.374 54.417 0.957 RESID 95 (R): CB 31.848 31.848 32.311 -0.463 RESID 95 (R): H 9.148 9.148 7.798 1.350 RESID 96 (E): N 120.357 120.357 124.326 -3.969 RESID 96 (E): HA 4.282 4.282 4.062 0.220 RESID 96 (E): C 176.278 176.278 176.372 -0.094 RESID 96 (E): CA 56.530 56.530 58.961 -2.431 RESID 96 (E): CB 30.153 30.153 30.020 0.133 RESID 96 (E): H 8.610 8.610 8.820 -0.210 RESID 97 (N): N 117.678 117.678 116.801 0.877 RESID 97 (N): HA 4.612 4.612 4.926 -0.314 RESID 97 (N): C 173.949 173.949 174.581 -0.632 RESID 97 (N): CA 53.015 53.015 52.725 0.290 RESID 97 (N): CB 38.166 38.166 38.221 -0.055 RESID 97 (N): H 8.533 8.533 8.367 0.166 RESID 98 (Q): N 118.592 118.592 118.145 0.447 RESID 98 (Q): HA 4.360 4.360 4.425 -0.065 RESID 98 (Q): C 173.116 173.116 175.448 -2.332 RESID 98 (Q): CA 55.628 55.628 56.943 -1.315 RESID 98 (Q): CB 30.869 30.869 31.280 -0.411 RESID 98 (Q): H 7.663 7.663 7.757 -0.094 RESID 99 (N): N 122.855 122.855 115.446 7.409 RESID 99 (N): HA 5.135 5.135 4.468 0.667 RESID 99 (N): C 175.287 175.287 174.285 1.002 RESID 99 (N): CA 52.990 52.990 54.340 -1.350 RESID 99 (N): CB 40.491 40.491 38.246 2.245 RESID 99 (N): H 8.759 8.759 8.101 0.658 RESID 100 (V): N 121.385 121.385 120.853 0.532 RESID 100 (V): HA 3.748 3.748 4.038 -0.290 RESID 100 (V): C 174.956 174.956 176.838 -1.882 RESID 100 (V): CA 63.843 63.843 63.334 0.509 RESID 100 (V): CB 32.443 32.443 31.085 1.357 RESID 100 (V): H 8.717 8.717 8.185 0.532 RESID 101 (V): N 112.736 112.736 120.899 -8.163 RESID 101 (V): HA 4.645 4.645 4.414 0.231 RESID 101 (V): C 175.577 175.577 174.468 1.109 RESID 101 (V): CA 59.963 59.963 61.245 -1.282 RESID 101 (V): CB 33.041 33.041 32.943 0.098 RESID 101 (V): H 8.802 8.802 9.047 -0.245 RESID 102 (A): N 122.104 122.104 121.491 0.613 RESID 102 (A): HA 4.807 4.807 5.029 -0.222 RESID 102 (A): C 176.046 176.046 174.979 1.067 RESID 102 (A): CA 53.254 53.254 51.206 2.048 RESID 102 (A): CB 21.625 21.625 22.555 -0.930 RESID 102 (A): H 7.677 7.677 7.749 -0.072 RESID 103 (I): N 118.218 118.218 121.257 -3.039 RESID 103 (I): HA 4.027 4.027 4.586 -0.559 RESID 103 (I): C 173.118 173.118 173.901 -0.783 RESID 103 (I): CA 62.227 62.227 59.434 2.792 RESID 103 (I): CB 42.471 42.471 41.312 1.159 RESID 103 (I): H 8.102 8.102 8.439 -0.337 RESID 104 (N): N 125.938 125.938 126.637 -0.699 RESID 104 (N): HA 5.686 5.686 5.413 0.273 RESID 104 (N): C 174.870 174.870 173.696 1.174 RESID 104 (N): CA 52.553 52.553 52.165 0.388 RESID 104 (N): CB 38.852 38.852 40.187 -1.335 RESID 104 (N): H 8.668 8.668 9.136 -0.468 RESID 105 (V): N 114.631 114.631 120.269 -5.638 RESID 105 (V): HA 5.205 5.205 4.955 0.250 RESID 105 (V): C 174.788 174.788 174.348 0.440 RESID 105 (V): CA 57.979 57.979 60.301 -2.322 RESID 105 (V): CB 36.040 36.040 34.176 1.864 RESID 105 (V): H 8.933 8.933 8.740 0.193 RESID 106 (E): N 118.347 118.347 123.656 -5.309 RESID 106 (E): HA 5.080 5.080 4.698 0.382 RESID 106 (E): C 174.777 174.777 175.129 -0.352 RESID 106 (E): CA 54.967 54.967 55.482 -0.515 RESID 106 (E): CB 33.643 33.643 31.310 2.333 RESID 106 (E): H 8.814 8.814 8.510 0.304 RESID 107 (S): N 115.335 115.335 115.305 0.030 RESID 107 (S): HA 5.266 5.266 4.739 0.527 RESID 107 (S): C 175.787 175.787 173.352 2.435 RESID 107 (S): CA 55.888 55.888 57.053 -1.165 RESID 107 (S): CB 65.921 65.921 66.147 -0.226 RESID 107 (S): H 8.576 8.576 7.755 0.821 RESID 108 (G): N 117.567 117.567 110.542 7.025 RESID 108 (G): C 173.959 173.959 172.918 1.041 RESID 108 (G): CA 44.677 44.677 45.356 -0.680 RESID 108 (G): H 9.532 9.532 8.457 1.075 RESID 109 (D): N 122.108 122.108 124.544 -2.436 RESID 109 (D): HA 4.801 4.801 4.711 0.090 RESID 109 (D): C 176.203 176.203 176.500 -0.297 RESID 109 (D): CA 52.134 52.134 53.673 -1.539 RESID 109 (D): CB 39.342 39.342 41.769 -2.427 RESID 109 (D): H 8.605 8.605 8.537 0.068 RESID 110 (D): N 116.197 116.197 125.537 -9.340 RESID 110 (D): HA 4.222 4.222 4.355 -0.133 RESID 110 (D): C 175.951 175.951 175.636 0.315 RESID 110 (D): CA 55.198 55.198 55.551 -0.353 RESID 110 (D): CB 38.630 38.630 40.190 -1.560 RESID 110 (D): H 9.087 9.087 8.817 0.270 RESID 111 (G): N 103.841 103.841 104.027 -0.186 RESID 111 (G): C 173.924 173.924 175.264 -1.340 RESID 111 (G): CA 45.163 45.163 45.442 -0.279 RESID 111 (G): H 8.930 8.930 7.854 1.076 RESID 112 (Q): N 121.626 121.626 119.742 1.884 RESID 112 (Q): HA 4.070 4.070 4.023 0.047 RESID 112 (Q): C 176.431 176.431 174.684 1.747 RESID 112 (Q): CA 58.273 58.273 59.169 -0.896 RESID 112 (Q): CB 27.693 27.693 29.393 -1.700 RESID 112 (Q): H 7.351 7.351 8.213 -0.862 RESID 113 (T): N 112.322 112.322 105.856 6.466 RESID 113 (T): HA 5.331 5.331 5.158 0.173 RESID 113 (T): C 174.452 174.452 172.542 1.910 RESID 113 (T): CA 59.739 59.739 59.483 0.256 RESID 113 (T): CB 71.773 71.773 72.322 -0.549 RESID 113 (T): H 10.053 10.053 7.389 2.664 RESID 114 (L): N 122.083 122.083 123.057 -0.974 RESID 114 (L): HA 4.581 4.581 5.420 -0.839 RESID 114 (L): C 175.113 175.113 174.474 0.639 RESID 114 (L): CA 52.905 52.905 53.757 -0.852 RESID 114 (L): CB 47.033 47.033 45.645 1.388 RESID 114 (L): H 8.978 8.978 8.643 0.335 RESID 115 (N): N 118.846 118.846 124.304 -5.458 RESID 115 (N): HA 5.770 5.770 5.922 -0.152 RESID 115 (N): C 174.788 174.788 174.617 0.171 RESID 115 (N): CA 52.342 52.342 51.593 0.749 RESID 115 (N): CB 43.414 43.414 42.051 1.363 RESID 115 (N): H 8.837 8.837 8.351 0.486 RESID 116 (G): N 109.661 109.661 109.014 0.647 RESID 116 (G): C 172.452 172.452 172.406 0.046 RESID 116 (G): CA 46.471 46.471 46.312 0.159 RESID 116 (G): H 8.625 8.625 8.785 -0.160 RESID 117 (T): N 120.009 120.009 113.891 6.118 RESID 117 (T): HA 5.556 5.556 5.567 -0.011 RESID 117 (T): C 171.619 171.619 173.315 -1.696 RESID 117 (T): CA 59.373 59.373 60.137 -0.764 RESID 117 (T): CB 72.777 72.777 72.646 0.131 RESID 117 (T): H 8.911 8.911 9.054 -0.143 RESID 118 (M): N 115.550 115.550 118.004 -2.454 RESID 118 (M): HA 4.889 4.889 5.338 -0.449 RESID 118 (M): C 172.707 172.707 174.067 -1.360 RESID 118 (M): CA 54.714 54.714 54.838 -0.124 RESID 118 (M): CB 33.663 33.663 37.482 -3.819 RESID 118 (M): H 9.159 9.159 9.468 -0.309 RESID 119 (T): N 113.716 113.716 116.598 -2.882 RESID 119 (T): HA 4.682 4.682 4.844 -0.162 RESID 119 (T): C 173.952 173.952 173.203 0.749 RESID 119 (T): CA 61.395 61.395 61.401 -0.006 RESID 119 (T): CB 71.746 71.746 71.870 -0.124 RESID 119 (T): H 8.685 8.685 8.672 0.013 RESID 120 (Y): N 129.153 129.153 125.755 3.398 RESID 120 (Y): HA 4.800 4.800 5.161 -0.361 RESID 120 (Y): C 175.214 175.214 176.225 -1.011 RESID 120 (Y): CA 58.877 58.877 57.913 0.964 RESID 120 (Y): CB 40.502 40.502 40.373 0.129 RESID 120 (Y): H 10.107 10.107 8.956 1.151 RESID 121 (A): N 119.947 119.947 123.829 -3.882 RESID 121 (A): HA 4.004 4.004 4.372 -0.368 RESID 121 (A): C 178.456 178.456 177.941 0.515 RESID 121 (A): CA 53.956 53.956 53.461 0.495 RESID 121 (A): CB 18.710 18.710 19.230 -0.520 RESID 121 (A): H 8.704 8.704 8.296 0.408 RESID 122 (G): N 111.186 111.186 110.713 0.473 RESID 122 (G): C 173.949 173.949 174.366 -0.417 RESID 122 (G): CA 45.002 45.002 45.836 -0.834 RESID 122 (G): H 8.792 8.792 8.858 -0.066 RESID 123 (E): N 120.099 120.099 119.610 0.489 RESID 123 (E): HA 4.705 4.705 4.620 0.085 RESID 123 (E): C 175.912 175.912 175.652 0.260 RESID 123 (E): CA 54.414 54.414 54.843 -0.429 RESID 123 (E): CB 32.784 32.784 32.510 0.274 RESID 123 (E): H 8.072 8.072 7.587 0.485 RESID 124 (G): N 105.303 105.303 109.753 -4.450 RESID 124 (G): CA 43.802 43.802 43.673 0.129 RESID 124 (G): H 7.939 7.939 8.331 -0.392 RESID 125 (P): HA 4.935 4.935 4.733 0.202 RESID 125 (P): C 177.788 177.788 176.401 1.387 RESID 125 (P): CA 63.131 63.131 63.298 -0.168 RESID 125 (P): CB 31.859 31.859 32.077 -0.218 RESID 126 (I): N 117.387 117.387 118.238 -0.851 RESID 126 (I): HA 4.899 4.899 4.758 0.141 RESID 126 (I): C 175.625 175.625 174.879 0.746 RESID 126 (I): CA 59.453 59.453 59.036 0.417 RESID 126 (I): CB 42.548 42.548 41.895 0.653 RESID 126 (I): H 9.599 9.599 8.945 0.654 RESID 127 (G): N 106.753 106.753 107.937 -1.184 RESID 127 (G): C 173.627 173.627 172.581 1.046 RESID 127 (G): CA 46.283 46.283 44.449 1.834 RESID 127 (G): H 8.840 8.840 8.852 -0.012 RESID 128 (F): N 124.826 124.826 125.594 -0.768 RESID 128 (F): HA 4.944 4.944 5.180 -0.236 RESID 128 (F): C 173.087 173.087 173.348 -0.261 RESID 128 (F): CA 57.009 57.009 56.526 0.483 RESID 128 (F): CB 43.160 43.160 43.404 -0.244 RESID 128 (F): H 8.924 8.924 9.145 -0.221 RESID 129 (K): N 131.518 131.518 128.755 2.763 RESID 129 (K): HA 4.883 4.883 4.616 0.267 RESID 129 (K): C 173.863 173.863 174.212 -0.349 RESID 129 (K): CA 55.735 55.735 54.469 1.266 RESID 129 (K): CB 34.721 34.721 34.893 -0.172 RESID 129 (K): H 8.201 8.201 8.237 -0.036 RESID 130 (G): N 114.030 114.030 113.292 0.738 RESID 130 (G): C 171.951 171.951 172.843 -0.892 RESID 130 (G): CA 43.787 43.787 43.570 0.217 RESID 130 (G): H 9.325 9.325 8.611 0.714 RESID 131 (T): N 120.583 120.583 120.922 -0.339 RESID 131 (T): HA 4.939 4.939 4.852 0.087 RESID 131 (T): C 173.118 173.118 173.970 -0.852 RESID 131 (T): CA 61.266 61.266 61.388 -0.122 RESID 131 (T): CB 70.392 70.392 72.266 -1.874 RESID 131 (T): H 8.916 8.916 8.839 0.077 RESID 132 (L): N 130.774 130.774 129.165 1.609 RESID 132 (L): HA 3.500 3.500 3.744 -0.244 RESID 132 (L): C 176.574 176.574 176.987 -0.413 RESID 132 (L): CA 56.187 56.187 55.844 0.343 RESID 132 (L): CB 42.447 42.447 41.959 0.488 RESID 132 (L): H 8.527 8.527 8.894 -0.367 N HA C CA CB H RESID 4 (Y): -4.396 0.129 1.263 -0.561 -0.383 -0.350 RESID 5 (N): -0.255 0.311 1.379 -0.263 -1.399 -0.283 RESID 6 (V): 1.176 0.099 0.367 0.136 -0.135 0.858 RESID 7 (E): -2.543 0.096 -0.336 -0.895 1.451 -0.021 RESID 8 (N): -5.323 0.268 -0.753 -0.829 2.617 0.151 RESID 9 (Q): -2.161 -0.102 -0.111 0.112 -0.888 -1.670 RESID 10 (W): 3.685 -0.118 -1.036 -0.140 -1.768 0.782 RESID 11 (G): -3.269 ----- 0.468 0.120 ----- -0.255 RESID 12 (G): 1.499 ----- 0.220 -0.831 ----- 0.681 RESID 13 (S): -3.353 -0.294 0.225 0.958 -0.582 -0.311 RESID 14 (S): -0.822 0.229 -0.587 -0.793 0.073 0.363 RESID 15 (A): 0.832 -0.066 ----- 1.028 -0.071 -0.038 RESID 16 (P): ----- 0.153 0.194 -0.013 -0.364 ----- RESID 17 (W): -0.937 -0.178 -0.270 -0.041 -1.060 0.222 RESID 18 (N): -2.257 0.025 0.645 -0.499 1.682 0.258 RESID 19 (E): -2.372 -0.800 0.455 2.639 -0.590 0.095 RESID 20 (G): 0.106 ----- 1.725 -0.090 ----- 0.403 RESID 21 (G): 3.101 ----- -0.304 -1.059 ----- 0.519 RESID 22 (Q): -0.136 0.750 1.628 0.172 -1.144 -0.038 RESID 23 (W): 4.584 0.113 ----- -0.093 -0.743 0.325 RESID 24 (E): 3.002 0.117 -0.954 0.182 -2.563 0.708 RESID 25 (I): -3.211 0.170 1.247 -0.171 0.915 0.201 RESID 26 (G): -2.238 ----- -2.484 -0.698 ----- -3.606 RESID 27 (S): -5.699 0.130 -0.023 -1.869 0.473 -0.784 RESID 28 (R): -0.438 0.077 0.235 -0.562 -1.201 0.089 RESID 29 (S): 1.368 -0.339 -0.355 1.471 -0.682 0.009 RESID 30 (D): -4.035 0.128 -1.273 -2.978 -0.366 0.038 RESID 31 (Q): 1.707 -0.061 -0.240 -0.353 1.637 -0.765 RESID 32 (N): 2.191 0.118 0.496 -1.260 -0.466 0.142 RESID 33 (V): 2.947 -0.504 -0.905 2.016 0.782 -0.215 RESID 34 (V): -5.729 0.067 1.044 -1.337 -1.165 0.674 RESID 35 (A): 0.571 -0.374 1.017 2.691 -0.708 -0.071 RESID 36 (I): -3.624 -0.354 -0.802 1.075 0.367 -0.481 RESID 37 (N): -0.331 -0.072 0.985 0.199 -2.409 -0.225 RESID 38 (V): -3.824 0.247 1.578 -1.756 0.271 0.135 RESID 39 (E): -4.384 -0.124 -1.028 1.096 -0.979 -0.593 RESID 40 (S): -5.814 0.556 0.654 -2.209 2.468 -0.104 RESID 41 (G): 4.840 ----- -0.636 -0.631 ----- 0.607 RESID 42 (D): 1.535 -0.008 -0.456 -1.641 -2.856 0.827 RESID 43 (D): -4.065 -0.258 -0.781 0.062 -0.242 0.480 RESID 44 (G): -4.679 ----- -1.383 0.033 ----- 0.884 RESID 45 (Q): 3.273 -0.077 0.790 0.478 -1.509 -0.899 RESID 46 (T): 0.001 -0.118 1.929 -0.292 2.428 2.457 RESID 47 (L): -8.693 0.140 0.491 -0.624 4.006 -0.352 RESID 48 (N): -3.168 -0.202 -0.493 1.005 0.395 -0.022 RESID 49 (G): 0.426 ----- -0.114 0.284 ----- -0.288 RESID 50 (T): 5.315 0.013 -0.967 -0.664 0.171 -0.197 RESID 51 (M): -7.201 0.217 -1.032 0.292 -2.214 -0.242 RESID 52 (T): -9.477 -0.115 0.445 0.320 0.947 -0.061 RESID 53 (Y): 3.614 -0.037 -1.377 0.833 0.890 1.164 RESID 54 (A): -3.686 -0.265 0.651 0.669 0.840 0.376 RESID 55 (G): -1.217 ----- -0.272 -0.188 ----- 0.146 RESID 56 (E): 0.438 0.086 0.063 -0.677 0.265 0.211 RESID 57 (G): -3.864 ----- ----- -0.102 ----- -0.476 RESID 58 (P): ----- 0.187 1.252 0.062 -0.659 ----- RESID 59 (I): -0.312 0.356 0.280 0.427 1.072 0.711 RESID 60 (G): -0.662 ----- 1.056 1.496 ----- 0.464 RESID 61 (F): -1.940 -0.506 -0.206 0.530 -0.287 -0.539 RESID 62 (R): 2.418 -0.221 -0.499 1.141 -1.354 0.081 RESID 63 (A): -6.411 0.034 0.448 -0.027 2.230 -0.198 RESID 64 (T): -2.814 -0.299 -1.443 0.065 -0.339 -0.632 RESID 65 (L): 0.768 -0.531 -0.692 -0.627 -0.363 -0.145 RESID 66 (L): 2.445 0.248 -0.283 -2.047 0.057 0.391 RESID 67 (G): 0.318 ----- 0.163 -2.100 ----- -0.939 RESID 68 (N): 4.305 -0.396 -0.099 0.840 -2.421 1.369 RESID 69 (N): -7.104 -0.626 -2.513 2.487 -2.734 0.353 RESID 70 (S): -2.086 0.438 0.728 -1.388 0.046 0.086 RESID 71 (Y): -1.944 0.276 ----- -0.277 0.287 -0.195 RESID 72 (E): 0.617 -0.113 0.752 0.394 -2.390 -0.634 RESID 73 (V): 1.054 -0.083 0.800 0.401 0.226 -0.573 RESID 74 (E): -2.300 0.059 -0.452 -0.584 2.461 0.060 RESID 75 (N): -6.391 0.516 -1.217 -0.047 3.259 0.088 RESID 76 (Q): -1.141 -0.413 -0.957 -0.386 -0.005 -1.864 RESID 77 (W): 0.194 0.152 -0.051 -1.223 -0.897 0.181 RESID 78 (G): 0.649 ----- -0.231 -0.732 ----- -0.944 RESID 79 (G): 1.981 ----- -0.378 -0.734 ----- 0.467 RESID 80 (D): -4.525 -0.062 0.373 0.430 -0.630 -0.424 RESID 81 (S): 0.249 0.263 -0.718 -0.761 0.179 0.227 RESID 82 (A): -0.306 -0.010 ----- 0.685 -0.274 0.026 RESID 83 (P): ----- 0.193 -0.227 0.214 -0.319 ----- RESID 84 (W): 0.044 -0.029 0.175 -0.881 0.065 0.243 RESID 85 (H): -2.307 0.047 -0.214 -1.495 -1.001 0.078 RESID 86 (S): 0.353 0.149 0.363 1.181 -0.326 0.286 RESID 87 (G): 3.078 ----- 0.153 -0.270 ----- 0.298 RESID 88 (G): 0.934 ----- -0.578 -0.329 ----- 0.002 RESID 89 (N): -2.448 0.299 0.460 -1.388 -2.221 -0.080 RESID 90 (W): 4.571 0.021 0.434 -1.104 -1.750 -0.105 RESID 91 (I): 2.916 0.338 0.283 0.091 -0.410 0.533 RESID 92 (L): -4.894 0.249 -0.635 -1.437 0.911 -0.665 RESID 93 (G): -3.079 ----- -1.822 -1.826 ----- -3.783 RESID 94 (S): -6.192 -0.137 -0.267 -2.723 1.048 -1.057 RESID 95 (R): 2.330 0.192 -0.541 0.957 -0.463 1.350 RESID 96 (E): -3.969 0.220 -0.094 -2.431 0.133 -0.210 RESID 97 (N): 0.877 -0.314 -0.632 0.290 -0.055 0.166 RESID 98 (Q): 0.447 -0.065 -2.332 -1.315 -0.411 -0.094 RESID 99 (N): 7.409 0.667 1.002 -1.350 2.245 0.658 RESID 100 (V): 0.532 -0.290 -1.882 0.509 1.357 0.532 RESID 101 (V): -8.163 0.231 1.109 -1.282 0.098 -0.245 RESID 102 (A): 0.613 -0.222 1.067 2.048 -0.930 -0.072 RESID 103 (I): -3.039 -0.559 -0.783 2.792 1.159 -0.337 RESID 104 (N): -0.699 0.273 1.174 0.388 -1.335 -0.468 RESID 105 (V): -5.638 0.250 0.440 -2.322 1.864 0.193 RESID 106 (E): -5.309 0.382 -0.352 -0.515 2.333 0.304 RESID 107 (S): 0.030 0.527 2.435 -1.165 -0.226 0.821 RESID 108 (G): 7.025 ----- 1.041 -0.680 ----- 1.075 RESID 109 (D): -2.436 0.090 -0.297 -1.539 -2.427 0.068 RESID 110 (D): -9.340 -0.133 0.315 -0.353 -1.560 0.270 RESID 111 (G): -0.186 ----- -1.340 -0.279 ----- 1.076 RESID 112 (Q): 1.884 0.047 1.747 -0.896 -1.700 -0.862 RESID 113 (T): 6.466 0.173 1.910 0.256 -0.549 2.664 RESID 114 (L): -0.974 -0.839 0.639 -0.852 1.388 0.335 RESID 115 (N): -5.458 -0.152 0.171 0.749 1.363 0.486 RESID 116 (G): 0.647 ----- 0.046 0.159 ----- -0.160 RESID 117 (T): 6.118 -0.011 -1.696 -0.764 0.131 -0.143 RESID 118 (M): -2.454 -0.449 -1.360 -0.124 -3.819 -0.309 RESID 119 (T): -2.882 -0.162 0.749 -0.006 -0.124 0.013 RESID 120 (Y): 3.398 -0.361 -1.011 0.964 0.129 1.151 RESID 121 (A): -3.882 -0.368 0.515 0.495 -0.520 0.408 RESID 122 (G): 0.473 ----- -0.417 -0.834 ----- -0.066 RESID 123 (E): 0.489 0.085 0.260 -0.429 0.274 0.485 RESID 124 (G): -4.450 ----- ----- 0.129 ----- -0.392 RESID 125 (P): ----- 0.202 1.387 -0.168 -0.218 ----- RESID 126 (I): -0.851 0.141 0.746 0.417 0.653 0.654 RESID 127 (G): -1.184 ----- 1.046 1.834 ----- -0.012 RESID 128 (F): -0.768 -0.236 -0.261 0.483 -0.244 -0.221 RESID 129 (K): 2.763 0.267 -0.349 1.266 -0.172 -0.036 RESID 130 (G): 0.738 ----- -0.892 0.217 ----- 0.714 RESID 131 (T): -0.339 0.087 -0.852 -0.122 -1.874 0.077 RESID 132 (L): 1.609 -0.244 -0.413 0.343 0.488 -0.367 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 126 Average Difference: 0.913 +/- 3.466 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 154 Average Difference: -0.008 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 124 Average Difference: 0.013 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 130 Average Difference: 0.163 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 106 Average Difference: 0.125 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.782 ppm Count: 126 Average Difference: -0.036 +/- 0.784 ppm