For BMRB entry 25454: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.581 0.859 RESID 2 (N): HA 4.660 4.660 4.592 0.068 RESID 2 (N): C 174.884 174.884 175.275 -0.391 RESID 2 (N): CA 53.730 53.730 53.306 0.424 RESID 2 (N): CB 38.500 38.500 38.349 0.151 RESID 2 (N): H 8.869 8.869 8.405 0.464 RESID 3 (E): N 121.390 121.390 119.605 1.785 RESID 3 (E): HA 4.416 4.416 4.165 0.251 RESID 3 (E): C 175.916 175.916 176.270 -0.354 RESID 3 (E): CA 56.300 56.300 56.795 -0.495 RESID 3 (E): CB 29.810 29.810 29.923 -0.113 RESID 3 (E): H 8.560 8.560 8.574 -0.014 RESID 4 (S): N 118.190 118.190 113.377 4.813 RESID 4 (S): HA 4.716 4.716 4.263 0.453 RESID 4 (S): C 175.686 175.686 175.091 0.595 RESID 4 (S): CA 57.890 57.890 57.536 0.354 RESID 4 (S): CB 65.080 65.080 62.798 2.282 RESID 4 (S): H 8.802 8.802 7.863 0.939 RESID 5 (A): N 128.990 128.990 128.673 0.317 RESID 5 (A): HA 4.142 4.142 4.102 0.040 RESID 5 (A): C 179.112 179.112 178.793 0.319 RESID 5 (A): CA 55.880 55.880 54.814 1.066 RESID 5 (A): CB 18.110 18.110 19.032 -0.922 RESID 5 (A): H 8.992 8.992 9.041 -0.049 RESID 6 (K): N 114.810 114.810 114.380 0.430 RESID 6 (K): HA 3.221 3.221 3.181 0.040 RESID 6 (K): C 177.448 177.448 176.133 1.315 RESID 6 (K): CA 57.740 57.740 57.091 0.649 RESID 6 (K): CB 31.830 31.830 31.091 0.739 RESID 6 (K): H 7.776 7.776 8.119 -0.343 RESID 7 (D): N 119.190 119.190 118.626 0.564 RESID 7 (D): HA 4.748 4.748 4.832 -0.084 RESID 7 (D): C 176.254 176.254 175.367 0.887 RESID 7 (D): CA 53.800 53.800 52.745 1.055 RESID 7 (D): CB 41.560 41.560 41.633 -0.073 RESID 7 (D): H 7.744 7.744 7.576 0.168 RESID 8 (M): N 122.540 122.540 121.118 1.422 RESID 8 (M): HA 4.502 4.502 4.405 0.097 RESID 8 (M): C 176.932 176.932 175.868 1.064 RESID 8 (M): CA 56.390 56.390 56.639 -0.249 RESID 8 (M): CB 35.300 35.300 33.226 2.074 RESID 8 (M): H 7.925 7.925 7.359 0.566 RESID 9 (T): N 121.410 121.410 121.447 -0.037 RESID 9 (T): HA 4.794 4.794 4.373 0.421 RESID 9 (T): C 176.198 176.198 175.425 0.773 RESID 9 (T): CA 61.960 61.960 62.776 -0.816 RESID 9 (T): CB 72.200 72.200 70.322 1.878 RESID 9 (T): H 9.927 9.927 8.190 1.737 RESID 10 (C): N 121.150 121.150 126.043 -4.893 RESID 10 (C): HA 4.685 4.685 4.302 0.383 RESID 10 (C): C 177.324 177.324 176.986 0.338 RESID 10 (C): CA 56.970 56.970 62.548 -5.578 RESID 10 (C): CB 32.440 32.440 25.881 6.559 RESID 10 (C): H 9.765 9.765 8.869 0.896 RESID 11 (Q): N 121.360 121.360 119.574 1.786 RESID 11 (Q): HA 3.894 3.894 4.125 -0.231 RESID 11 (Q): C 176.902 176.902 177.336 -0.434 RESID 11 (Q): CA 58.680 58.680 58.530 0.150 RESID 11 (Q): CB 28.900 28.900 28.340 0.560 RESID 11 (Q): H 8.583 8.583 8.248 0.335 RESID 12 (E): N 117.090 117.090 119.336 -2.246 RESID 12 (E): HA 3.983 3.983 4.135 -0.152 RESID 12 (E): C 179.763 179.763 178.108 1.655 RESID 12 (E): CA 59.528 59.528 57.842 1.686 RESID 12 (E): CB 31.830 31.830 30.003 1.827 RESID 12 (E): H 7.867 7.867 7.701 0.166 RESID 13 (F): N 119.630 119.630 120.987 -1.357 RESID 13 (F): HA 4.269 4.269 4.233 0.036 RESID 13 (F): C 176.432 176.432 178.246 -1.814 RESID 13 (F): CA 61.150 61.150 61.206 -0.056 RESID 13 (F): CB 39.520 39.520 39.516 0.004 RESID 13 (F): H 8.182 8.182 8.511 -0.329 RESID 14 (I): N 114.180 114.180 114.023 0.157 RESID 14 (I): HA 3.761 3.761 3.779 -0.018 RESID 14 (I): C 177.089 177.089 175.811 1.278 RESID 14 (I): CA 63.030 63.030 63.015 0.015 RESID 14 (I): CB 36.740 36.740 37.182 -0.442 RESID 14 (I): H 8.191 8.191 8.020 0.171 RESID 15 (D): N 120.260 120.260 119.572 0.688 RESID 15 (D): HA 4.716 4.716 4.636 0.080 RESID 15 (D): C 174.697 174.697 176.694 -1.997 RESID 15 (D): CA 54.080 54.080 53.769 0.311 RESID 15 (D): CB 40.810 40.810 42.974 -2.164 RESID 15 (D): H 7.478 7.478 7.558 -0.080 RESID 16 (L): N 122.985 122.985 119.637 3.348 RESID 16 (L): HA 4.067 4.067 4.241 -0.174 RESID 16 (L): C 176.710 176.710 175.917 0.793 RESID 16 (L): CA 55.028 55.028 55.204 -0.176 RESID 16 (L): CB 43.370 43.370 42.558 0.812 RESID 16 (L): H 7.226 7.226 7.458 -0.232 RESID 17 (N): N 119.620 119.620 119.068 0.552 RESID 17 (N): HA 4.634 4.634 4.741 -0.107 RESID 17 (N): CA 52.048 52.048 51.363 0.685 RESID 17 (N): CB 39.480 39.480 38.602 0.877 RESID 17 (N): H 7.265 7.265 8.366 -1.101 RESID 18 (P): HA 4.137 4.137 4.143 -0.006 RESID 18 (P): C 179.247 179.247 177.942 1.305 RESID 18 (P): CA 65.370 65.370 64.500 0.870 RESID 18 (P): CB 32.610 32.610 31.965 0.645 RESID 19 (K): N 116.450 116.450 118.886 -2.436 RESID 19 (K): HA 3.856 3.856 3.942 -0.086 RESID 19 (K): C 176.995 176.995 178.962 -1.967 RESID 19 (K): CA 59.080 59.080 59.656 -0.576 RESID 19 (K): CB 34.940 34.940 31.942 2.998 RESID 19 (K): H 8.445 8.445 8.833 -0.388 RESID 20 (A): N 116.170 116.170 121.218 -5.048 RESID 20 (A): HA 4.255 4.255 4.256 -0.001 RESID 20 (A): C 177.511 177.511 179.515 -2.004 RESID 20 (A): CA 51.640 51.640 54.068 -2.428 RESID 20 (A): CB 21.660 21.660 18.043 3.617 RESID 20 (A): H 8.400 8.400 7.681 0.719 RESID 21 (M): N 117.850 117.850 118.126 -0.276 RESID 21 (M): HA 3.645 3.645 3.979 -0.334 RESID 21 (M): C 177.511 177.511 178.200 -0.689 RESID 21 (M): CA 61.418 61.418 59.930 1.488 RESID 21 (M): CB 33.220 33.220 32.363 0.857 RESID 21 (M): H 7.206 7.206 8.061 -0.855 RESID 22 (T): N 114.690 114.690 115.511 -0.821 RESID 22 (T): HA 4.115 4.115 4.176 -0.061 RESID 22 (T): CA 69.550 69.550 68.556 0.994 RESID 22 (T): CB 65.700 65.700 66.963 -1.263 RESID 22 (T): H 8.695 8.695 7.740 0.955 RESID 23 (P): HA 3.550 3.550 4.145 -0.595 RESID 23 (P): C 178.637 178.637 178.531 0.106 RESID 23 (P): CA 65.770 65.770 65.626 0.144 RESID 23 (P): CB 31.182 31.182 31.182 0.000 RESID 24 (V): N 115.820 115.820 119.780 -3.960 RESID 24 (V): HA 3.675 3.675 3.726 -0.051 RESID 24 (V): C 177.464 177.464 178.040 -0.576 RESID 24 (V): CA 67.490 67.490 66.888 0.603 RESID 24 (V): CB 31.970 31.970 31.273 0.698 RESID 24 (V): H 7.441 7.441 7.615 -0.174 RESID 25 (A): N 122.670 122.670 123.115 -0.445 RESID 25 (A): HA 3.783 3.783 4.043 -0.260 RESID 25 (A): C 178.497 178.497 178.833 -0.336 RESID 25 (A): CA 55.620 55.620 55.636 -0.016 RESID 25 (A): CB 18.852 18.852 18.512 0.341 RESID 25 (A): H 8.805 8.805 8.413 0.392 RESID 26 (W): N 118.270 118.270 120.489 -2.219 RESID 26 (W): HA 3.709 3.709 4.186 -0.477 RESID 26 (W): C 178.309 178.309 177.441 0.868 RESID 26 (W): CA 63.940 63.940 58.913 5.027 RESID 26 (W): CB 29.740 29.740 30.031 -0.291 RESID 26 (W): H 9.181 9.181 7.500 1.681 RESID 27 (W): N 119.740 119.740 121.615 -1.875 RESID 27 (W): HA 4.118 4.118 4.316 -0.198 RESID 27 (W): C 177.511 177.511 178.282 -0.771 RESID 27 (W): CA 60.588 60.588 60.134 0.454 RESID 27 (W): CB 30.021 30.021 30.123 -0.102 RESID 27 (W): H 8.527 8.527 8.757 -0.230 RESID 28 (M): N 119.130 119.130 118.964 0.166 RESID 28 (M): HA 3.618 3.618 3.256 0.362 RESID 28 (M): C 177.587 177.587 178.631 -1.044 RESID 28 (M): CA 58.540 58.540 57.812 0.729 RESID 28 (M): CB 29.392 29.392 31.994 -2.602 RESID 28 (M): H 7.756 7.756 8.207 -0.451 RESID 29 (L): N 117.820 117.820 119.525 -1.705 RESID 29 (L): HA 3.559 3.559 4.058 -0.499 RESID 29 (L): C 179.417 179.417 178.227 1.190 RESID 29 (L): CA 57.043 57.043 57.239 -0.196 RESID 29 (L): CB 42.676 42.676 41.586 1.090 RESID 29 (L): H 7.838 7.838 8.208 -0.370 RESID 30 (H): N 113.790 113.790 113.582 0.208 RESID 30 (H): HA 4.059 4.059 4.643 -0.584 RESID 30 (H): C 176.289 176.289 174.443 1.846 RESID 30 (H): CA 56.030 56.030 53.116 2.914 RESID 30 (H): CB 29.216 29.216 29.233 -0.017 RESID 30 (H): H 7.757 7.757 8.162 -0.405 RESID 31 (E): N 125.870 125.870 119.914 5.956 RESID 31 (E): HA 4.450 4.450 3.802 0.648 RESID 31 (E): C 176.775 176.775 175.565 1.210 RESID 31 (E): CA 56.160 56.160 57.478 -1.318 RESID 31 (E): CB 28.386 28.386 27.843 0.543 RESID 31 (E): H 8.916 8.916 7.709 1.207 RESID 32 (E): N 116.185 116.185 115.535 0.650 RESID 32 (E): HA 3.563 3.563 3.621 -0.058 RESID 32 (E): C 174.994 174.994 175.953 -0.959 RESID 32 (E): CA 58.090 58.090 57.365 0.725 RESID 32 (E): CB 26.783 26.783 27.975 -1.192 RESID 32 (E): H 9.330 9.330 8.470 0.860 RESID 33 (T): N 110.202 110.202 112.773 -2.571 RESID 33 (T): HA 4.696 4.696 4.157 0.539 RESID 33 (T): C 173.529 173.529 175.823 -2.294 RESID 33 (T): CA 60.129 60.129 62.831 -2.702 RESID 33 (T): CB 71.864 71.864 69.832 2.031 RESID 33 (T): H 7.620 7.620 7.559 0.061 RESID 34 (V): N 121.967 121.967 125.627 -3.660 RESID 34 (V): HA 4.139 4.139 4.142 -0.003 RESID 34 (V): C 172.579 172.579 175.647 -3.068 RESID 34 (V): CA 63.032 63.032 62.661 0.371 RESID 34 (V): CB 32.594 32.594 31.596 0.998 RESID 34 (V): H 8.308 8.308 8.545 -0.237 RESID 35 (Y): N 129.550 129.550 119.175 10.375 RESID 35 (Y): HA 4.562 4.562 4.130 0.432 RESID 35 (Y): CA 58.660 58.660 59.125 -0.465 RESID 35 (Y): CB 39.520 39.520 37.853 1.667 RESID 35 (Y): H 8.610 8.610 7.822 0.788 RESID 36 (K): N 129.360 129.360 128.066 1.294 RESID 36 (K): HA 4.411 4.411 4.541 -0.130 RESID 36 (K): CA 55.626 55.626 55.194 0.432 RESID 36 (K): CB 32.790 32.790 34.606 -1.816 RESID 36 (K): H 8.509 8.509 7.834 0.675 RESID 37 (G): N 109.150 109.150 107.471 1.679 RESID 37 (G): C 174.428 174.428 173.894 0.534 RESID 37 (G): CA 46.427 46.427 45.734 0.693 RESID 37 (G): H 6.819 6.819 8.672 -1.853 RESID 38 (G): N 110.780 110.780 107.650 3.130 RESID 38 (G): C 174.108 174.108 172.098 2.010 RESID 38 (G): CA 44.972 44.972 45.079 -0.107 RESID 38 (G): H 8.365 8.365 7.688 0.677 RESID 39 (D): N 120.800 120.800 117.769 3.031 RESID 39 (D): HA 4.789 4.789 4.880 -0.091 RESID 39 (D): C 177.820 177.820 176.983 0.837 RESID 39 (D): CA 55.340 55.340 54.056 1.284 RESID 39 (D): CB 41.150 41.150 41.045 0.105 RESID 39 (D): H 8.476 8.476 8.438 0.038 RESID 40 (T): N 111.201 111.201 118.962 -7.761 RESID 40 (T): HA 3.753 3.753 4.378 -0.625 RESID 40 (T): C 175.526 175.526 174.868 0.658 RESID 40 (T): CA 60.300 60.300 62.615 -2.315 RESID 40 (T): CB 71.278 71.278 66.939 4.339 RESID 40 (T): H 8.132 8.132 8.282 -0.150 RESID 41 (V): N 125.014 125.014 119.065 5.949 RESID 41 (V): HA 3.831 3.831 3.021 0.810 RESID 41 (V): C 174.100 174.100 175.691 -1.591 RESID 41 (V): CA 63.988 63.988 62.922 1.066 RESID 41 (V): CB 30.465 30.465 30.592 -0.127 RESID 41 (V): H 8.278 8.278 7.485 0.793 RESID 42 (T): N 121.970 121.970 114.372 7.598 RESID 42 (T): HA 4.603 4.603 4.225 0.378 RESID 42 (T): C 172.978 172.978 174.421 -1.443 RESID 42 (T): CA 60.166 60.166 62.327 -2.161 RESID 42 (T): CB 70.588 70.588 69.550 1.038 RESID 42 (T): H 7.849 7.849 7.445 0.404 RESID 43 (L): N 122.979 122.979 124.715 -1.736 RESID 43 (L): HA 5.041 5.041 4.379 0.662 RESID 43 (L): CA 55.072 55.072 55.434 -0.362 RESID 43 (L): CB 42.661 42.661 42.031 0.630 RESID 43 (L): H 8.310 8.310 8.679 -0.369 RESID 44 (N): N 124.579 124.579 125.413 -0.834 RESID 44 (N): HA 5.135 5.135 4.873 0.262 RESID 44 (N): C 175.736 175.736 175.714 0.022 RESID 44 (N): CA 50.814 50.814 52.681 -1.867 RESID 44 (N): CB 40.280 40.280 39.809 0.471 RESID 44 (N): H 9.542 9.542 9.135 0.407 RESID 45 (E): N 118.210 118.210 121.378 -3.168 RESID 45 (E): HA 4.088 4.088 4.092 -0.004 RESID 45 (E): C 179.010 179.010 178.680 0.330 RESID 45 (E): CA 60.349 60.349 59.956 0.393 RESID 45 (E): CB 28.908 28.908 29.622 -0.714 RESID 45 (E): H 8.752 8.752 9.042 -0.290 RESID 46 (T): N 116.430 116.430 114.265 2.165 RESID 46 (T): HA 4.114 4.114 4.003 0.111 RESID 46 (T): C 176.994 176.994 176.041 0.953 RESID 46 (T): CA 66.260 66.260 67.602 -1.342 RESID 46 (T): CB 68.270 68.270 68.363 -0.093 RESID 46 (T): H 8.043 8.043 8.552 -0.509 RESID 47 (D): N 124.380 124.380 122.521 1.859 RESID 47 (D): HA 4.344 4.344 4.487 -0.143 RESID 47 (D): C 178.914 178.914 178.756 0.158 RESID 47 (D): CA 58.630 58.630 57.158 1.472 RESID 47 (D): CB 42.350 42.350 39.945 2.405 RESID 47 (D): H 8.475 8.475 8.348 0.127 RESID 48 (L): N 116.889 116.889 119.371 -2.482 RESID 48 (L): HA 4.118 4.118 4.078 0.040 RESID 48 (L): C 175.839 175.839 179.195 -3.356 RESID 48 (L): CA 57.432 57.432 58.023 -0.591 RESID 48 (L): CB 41.430 41.430 41.880 -0.450 RESID 48 (L): H 8.082 8.082 8.592 -0.510 RESID 49 (T): N 112.550 112.550 114.544 -1.994 RESID 49 (T): HA 4.310 4.310 4.161 0.149 RESID 49 (T): C 177.306 177.306 176.490 0.816 RESID 49 (T): CA 64.520 64.520 66.159 -1.639 RESID 49 (T): CB 69.525 69.525 68.691 0.834 RESID 49 (T): H 7.743 7.743 7.850 -0.107 RESID 50 (Q): N 121.570 121.570 120.646 0.924 RESID 50 (Q): HA 4.344 4.344 4.240 0.104 RESID 50 (Q): C 178.308 178.308 178.219 0.089 RESID 50 (Q): CA 58.630 58.630 57.734 0.896 RESID 50 (Q): CB 30.850 30.850 28.304 2.546 RESID 50 (Q): H 8.519 8.519 8.045 0.474 RESID 51 (I): N 120.320 120.320 120.516 -0.196 RESID 51 (I): HA 3.573 3.573 3.932 -0.359 RESID 51 (I): CA 69.155 69.155 64.466 4.689 RESID 51 (I): CB 35.659 35.659 34.395 1.264 RESID 51 (I): H 8.663 8.663 8.520 0.143 RESID 52 (P): HA 4.301 4.301 4.397 -0.096 RESID 52 (P): C 179.686 179.686 178.809 0.877 RESID 52 (P): CA 66.190 66.190 65.508 0.682 RESID 52 (P): CB 31.270 31.270 31.241 0.029 RESID 53 (K): N 116.520 116.520 118.434 -1.914 RESID 53 (K): HA 4.231 4.231 4.190 0.041 RESID 53 (K): C 179.475 179.475 179.183 0.292 RESID 53 (K): CA 59.017 59.017 58.602 0.415 RESID 53 (K): CB 31.796 31.796 31.845 -0.049 RESID 53 (K): H 7.016 7.016 7.502 -0.486 RESID 54 (V): N 125.220 125.220 115.706 9.514 RESID 54 (V): HA 3.022 3.022 4.075 -1.053 RESID 54 (V): C 177.692 177.692 176.733 0.959 RESID 54 (V): CA 65.860 65.860 64.811 1.048 RESID 54 (V): CB 30.623 30.623 31.345 -0.722 RESID 54 (V): H 8.068 8.068 8.223 -0.155 RESID 55 (I): N 119.943 119.943 119.151 0.792 RESID 55 (I): HA 3.641 3.641 4.201 -0.560 RESID 55 (I): C 177.515 177.515 177.784 -0.269 RESID 55 (I): CA 66.896 66.896 64.302 2.594 RESID 55 (I): CB 38.500 38.500 38.654 -0.154 RESID 55 (I): H 7.589 7.589 7.345 0.244 RESID 56 (E): N 118.310 118.310 121.115 -2.805 RESID 56 (E): HA 4.010 4.010 4.002 0.008 RESID 56 (E): C 178.518 178.518 179.158 -0.640 RESID 56 (E): CA 59.603 59.603 59.976 -0.373 RESID 56 (E): CB 29.776 29.776 29.698 0.078 RESID 56 (E): H 7.794 7.794 8.514 -0.720 RESID 57 (Y): N 120.510 120.510 119.187 1.323 RESID 57 (Y): HA 4.239 4.239 4.258 -0.019 RESID 57 (Y): C 178.919 178.919 177.918 1.001 RESID 57 (Y): CA 61.600 61.600 60.844 0.756 RESID 57 (Y): CB 39.060 39.060 38.034 1.026 RESID 57 (Y): H 8.495 8.495 8.610 -0.115 RESID 58 (C): N 117.760 117.760 117.682 0.078 RESID 58 (C): HA 4.685 4.685 4.376 0.309 RESID 58 (C): C 177.217 177.217 176.318 0.899 RESID 58 (C): CA 52.020 52.020 61.356 -9.336 RESID 58 (C): CB 31.667 31.667 27.184 4.483 RESID 58 (C): H 8.672 8.672 7.916 0.756 RESID 59 (K): N 120.550 120.550 119.730 0.820 RESID 59 (K): HA 4.008 4.008 4.104 -0.096 RESID 59 (K): C 179.247 179.247 178.416 0.831 RESID 59 (K): CA 59.790 59.790 58.801 0.989 RESID 59 (K): CB 32.800 32.800 31.980 0.820 RESID 59 (K): H 8.481 8.481 8.233 0.248 RESID 60 (K): N 116.830 116.830 118.048 -1.218 RESID 60 (K): HA 4.166 4.166 4.212 -0.046 RESID 60 (K): C 176.432 176.432 176.891 -0.459 RESID 60 (K): CA 57.260 57.260 57.957 -0.697 RESID 60 (K): CB 33.760 33.760 32.967 0.793 RESID 60 (K): H 7.455 7.455 8.441 -0.986 RESID 61 (N): N 117.140 117.140 116.568 0.572 RESID 61 (N): HA 4.686 4.686 5.142 -0.456 RESID 61 (N): CA 51.300 51.300 51.129 0.171 RESID 61 (N): CB 40.208 40.208 38.373 1.835 RESID 61 (N): H 7.368 7.368 7.491 -0.123 RESID 62 (P): HA 4.227 4.227 4.450 -0.223 RESID 62 (P): C 177.511 177.511 177.835 -0.324 RESID 62 (P): CA 65.430 65.430 65.178 0.252 RESID 62 (P): CB 31.800 31.800 32.090 -0.290 RESID 63 (Q): N 114.045 114.045 113.576 0.469 RESID 63 (Q): HA 4.450 4.450 4.178 0.272 RESID 63 (Q): C 177.766 177.766 176.556 1.210 RESID 63 (Q): CA 56.200 56.200 56.678 -0.478 RESID 63 (Q): CB 28.200 28.200 28.866 -0.666 RESID 63 (Q): H 8.578 8.578 8.298 0.280 RESID 64 (K): N 119.960 119.960 120.607 -0.647 RESID 64 (K): HA 4.452 4.452 4.242 0.210 RESID 64 (K): C 176.151 176.151 175.672 0.479 RESID 64 (K): CA 55.660 55.660 55.735 -0.075 RESID 64 (K): CB 33.500 33.500 33.029 0.471 RESID 64 (K): H 7.628 7.628 7.692 -0.064 RESID 65 (N): N 120.139 120.139 117.759 2.380 RESID 65 (N): HA 4.807 4.807 4.489 0.318 RESID 65 (N): CA 54.070 54.070 53.696 0.374 RESID 65 (N): CB 38.070 38.070 39.218 -1.148 RESID 65 (N): H 8.936 8.936 8.332 0.604 RESID 66 (L): N 129.960 129.960 122.773 7.187 RESID 66 (L): HA 4.165 4.165 3.786 0.379 RESID 66 (L): C 176.948 176.948 178.008 -1.060 RESID 66 (L): CA 59.220 59.220 56.617 2.603 RESID 66 (L): CB 42.830 42.830 42.374 0.456 RESID 66 (L): H 8.939 8.939 8.142 0.797 RESID 67 (Y): N 115.770 115.770 117.679 -1.909 RESID 67 (Y): HA 4.077 4.077 4.276 -0.199 RESID 67 (Y): C 178.731 178.731 177.757 0.974 RESID 67 (Y): CA 61.277 61.277 60.844 0.432 RESID 67 (Y): CB 36.768 36.768 37.953 -1.185 RESID 67 (Y): H 9.409 9.409 8.122 1.287 RESID 68 (T): N 112.470 112.470 116.223 -3.753 RESID 68 (T): HA 4.268 4.268 4.125 0.143 RESID 68 (T): C 176.104 176.104 175.887 0.217 RESID 68 (T): CA 64.650 64.650 65.142 -0.492 RESID 68 (T): CB 70.268 70.268 68.308 1.960 RESID 68 (T): H 8.076 8.076 8.417 -0.341 RESID 69 (F): N 123.660 123.660 119.940 3.720 RESID 69 (F): HA 2.811 2.811 4.442 -1.631 RESID 69 (F): C 176.290 176.290 176.609 -0.319 RESID 69 (F): CA 61.510 61.510 57.853 3.657 RESID 69 (F): CB 39.610 39.610 37.672 1.938 RESID 69 (F): H 7.969 7.969 7.754 0.215 RESID 70 (K): N 113.530 113.530 120.277 -6.747 RESID 70 (K): HA 3.757 3.757 4.078 -0.321 RESID 70 (K): C 176.269 176.269 178.368 -2.099 RESID 70 (K): CA 57.840 57.840 58.340 -0.500 RESID 70 (K): CB 32.520 32.520 32.586 -0.066 RESID 70 (K): H 6.957 6.957 7.947 -0.990 RESID 71 (N): N 117.360 117.360 119.382 -2.022 RESID 71 (N): HA 4.652 4.652 4.511 0.141 RESID 71 (N): C 175.155 175.155 177.198 -2.043 RESID 71 (N): CA 53.273 53.273 55.577 -2.304 RESID 71 (N): CB 38.870 38.870 38.167 0.703 RESID 71 (N): H 7.488 7.488 8.435 -0.947 RESID 72 (Q): N 119.610 119.610 117.221 2.389 RESID 72 (Q): HA 4.202 4.202 4.204 -0.002 RESID 72 (Q): C 179.467 179.467 176.154 3.313 RESID 72 (Q): CA 56.160 56.160 56.178 -0.018 RESID 72 (Q): CB 29.460 29.460 28.753 0.707 RESID 72 (Q): H 7.611 7.611 8.509 -0.898 RESID 73 (A): N 125.130 125.130 122.800 2.330 RESID 73 (A): HA 4.198 4.198 4.582 -0.384 RESID 73 (A): C 177.907 177.907 177.068 0.839 RESID 73 (A): CA 52.761 52.761 51.227 1.534 RESID 73 (A): CB 19.028 19.028 19.824 -0.796 RESID 73 (A): H 8.072 8.072 7.583 0.489 RESID 74 (S): N 115.100 115.100 120.484 -5.384 RESID 74 (S): HA 4.344 4.344 4.229 0.115 RESID 74 (S): C 174.562 174.562 174.989 -0.427 RESID 74 (S): CA 58.640 58.640 59.047 -0.407 RESID 74 (S): CB 63.660 63.660 63.511 0.149 RESID 74 (S): H 8.114 8.114 8.982 -0.868 RESID 75 (N): N 120.950 120.950 119.281 1.669 RESID 75 (N): HA 4.698 4.698 4.469 0.229 RESID 75 (N): C 174.790 174.790 174.978 -0.188 RESID 75 (N): CA 53.340 53.340 55.624 -2.284 RESID 75 (N): CB 38.980 38.980 37.188 1.792 RESID 75 (N): H 8.283 8.283 8.275 0.008 RESID 76 (D): N 120.550 120.550 120.226 0.324 RESID 76 (D): HA 4.603 4.603 4.614 -0.011 RESID 76 (D): C 175.588 175.588 175.785 -0.197 RESID 76 (D): CA 53.940 53.940 54.229 -0.289 RESID 76 (D): CB 40.510 40.510 43.188 -2.678 RESID 76 (D): H 8.201 8.201 8.049 0.152 RESID 77 (L): N 123.780 123.780 121.923 1.857 RESID 77 (L): HA 4.600 4.600 4.335 0.265 RESID 77 (L): CA 52.980 52.980 53.359 -0.379 RESID 77 (L): CB 41.850 41.850 39.845 2.005 RESID 77 (L): H 8.021 8.021 7.667 0.354 RESID 78 (P): HA 4.417 4.417 4.579 -0.162 RESID 78 (P): C 176.058 176.058 176.081 -0.023 RESID 78 (P): CA 63.260 63.260 62.326 0.934 RESID 78 (P): CB 31.956 31.956 32.726 -0.770 N HA C CA CB H RESID 3 (E): 1.785 0.251 -0.354 -0.495 -0.113 -0.014 RESID 4 (S): 4.813 0.453 0.595 0.354 2.282 0.939 RESID 5 (A): 0.317 0.040 0.319 1.066 -0.922 -0.049 RESID 6 (K): 0.430 0.040 1.315 0.649 0.739 -0.343 RESID 7 (D): 0.564 -0.084 0.887 1.055 -0.073 0.168 RESID 8 (M): 1.422 0.097 1.064 -0.249 2.074 0.566 RESID 9 (T): -0.037 0.421 0.773 -0.816 1.878 1.737 RESID 10 (C): -4.893 0.383 0.338 -5.578 6.559 0.896 RESID 11 (Q): 1.786 -0.231 -0.434 0.150 0.560 0.335 RESID 12 (E): -2.246 -0.152 1.655 1.686 1.827 0.166 RESID 13 (F): -1.357 0.036 -1.814 -0.056 0.004 -0.329 RESID 14 (I): 0.157 -0.018 1.278 0.015 -0.442 0.171 RESID 15 (D): 0.688 0.080 -1.997 0.311 -2.164 -0.080 RESID 16 (L): 3.348 -0.174 0.793 -0.176 0.812 -0.232 RESID 17 (N): 0.552 -0.107 ----- 0.685 0.877 -1.101 RESID 18 (P): ----- -0.006 1.305 0.870 0.645 ----- RESID 19 (K): -2.436 -0.086 -1.967 -0.576 2.998 -0.388 RESID 20 (A): -5.048 -0.001 -2.004 -2.428 3.617 0.719 RESID 21 (M): -0.276 -0.334 -0.689 1.488 0.857 -0.855 RESID 22 (T): -0.821 -0.061 ----- 0.994 -1.263 0.955 RESID 23 (P): ----- -0.595 0.106 0.144 0.000 ----- RESID 24 (V): -3.960 -0.051 -0.576 0.603 0.698 -0.174 RESID 25 (A): -0.445 -0.260 -0.336 -0.016 0.341 0.392 RESID 26 (W): -2.219 -0.477 0.868 5.027 -0.291 1.681 RESID 27 (W): -1.875 -0.198 -0.771 0.454 -0.102 -0.230 RESID 28 (M): 0.166 0.362 -1.044 0.729 -2.602 -0.451 RESID 29 (L): -1.705 -0.499 1.190 -0.196 1.090 -0.370 RESID 30 (H): 0.208 -0.584 1.846 2.914 -0.017 -0.405 RESID 31 (E): 5.956 0.648 1.210 -1.318 0.543 1.207 RESID 32 (E): 0.650 -0.058 -0.959 0.725 -1.192 0.860 RESID 33 (T): -2.571 0.539 -2.294 -2.702 2.031 0.061 RESID 34 (V): -3.660 -0.003 -3.068 0.371 0.998 -0.237 RESID 35 (Y): 10.375 0.432 ----- -0.465 1.667 0.788 RESID 36 (K): 1.294 -0.130 ----- 0.432 -1.816 0.675 RESID 37 (G): 1.679 ----- 0.534 0.693 ----- -1.853 RESID 38 (G): 3.130 ----- 2.010 -0.107 ----- 0.677 RESID 39 (D): 3.031 -0.091 0.837 1.284 0.105 0.038 RESID 40 (T): -7.761 -0.625 0.658 -2.315 4.339 -0.150 RESID 41 (V): 5.949 0.810 -1.591 1.066 -0.127 0.793 RESID 42 (T): 7.598 0.378 -1.443 -2.161 1.038 0.404 RESID 43 (L): -1.736 0.662 ----- -0.362 0.630 -0.369 RESID 44 (N): -0.834 0.262 0.022 -1.867 0.471 0.407 RESID 45 (E): -3.168 -0.004 0.330 0.393 -0.714 -0.290 RESID 46 (T): 2.165 0.111 0.953 -1.342 -0.093 -0.509 RESID 47 (D): 1.859 -0.143 0.158 1.472 2.405 0.127 RESID 48 (L): -2.482 0.040 -3.356 -0.591 -0.450 -0.510 RESID 49 (T): -1.994 0.149 0.816 -1.639 0.834 -0.107 RESID 50 (Q): 0.924 0.104 0.089 0.896 2.546 0.474 RESID 51 (I): -0.196 -0.359 ----- 4.689 1.264 0.143 RESID 52 (P): ----- -0.096 0.877 0.682 0.029 ----- RESID 53 (K): -1.914 0.041 0.292 0.415 -0.049 -0.486 RESID 54 (V): 9.514 -1.053 0.959 1.048 -0.722 -0.155 RESID 55 (I): 0.792 -0.560 -0.269 2.594 -0.154 0.244 RESID 56 (E): -2.805 0.008 -0.640 -0.373 0.078 -0.720 RESID 57 (Y): 1.323 -0.019 1.001 0.756 1.026 -0.115 RESID 58 (C): 0.078 0.309 0.899 -9.336 4.483 0.756 RESID 59 (K): 0.820 -0.096 0.831 0.989 0.820 0.248 RESID 60 (K): -1.218 -0.046 -0.459 -0.697 0.793 -0.986 RESID 61 (N): 0.572 -0.456 ----- 0.171 1.835 -0.123 RESID 62 (P): ----- -0.223 -0.324 0.252 -0.290 ----- RESID 63 (Q): 0.469 0.272 1.210 -0.478 -0.666 0.280 RESID 64 (K): -0.647 0.210 0.479 -0.075 0.471 -0.064 RESID 65 (N): 2.380 0.318 ----- 0.374 -1.148 0.604 RESID 66 (L): 7.187 0.379 -1.060 2.603 0.456 0.797 RESID 67 (Y): -1.909 -0.199 0.974 0.432 -1.185 1.287 RESID 68 (T): -3.753 0.143 0.217 -0.492 1.960 -0.341 RESID 69 (F): 3.720 -1.631 -0.319 3.657 1.938 0.215 RESID 70 (K): -6.747 -0.321 -2.099 -0.500 -0.066 -0.990 RESID 71 (N): -2.022 0.141 -2.043 -2.304 0.703 -0.947 RESID 72 (Q): 2.389 -0.002 3.313 -0.018 0.707 -0.898 RESID 73 (A): 2.330 -0.384 0.839 1.534 -0.796 0.489 RESID 74 (S): -5.384 0.115 -0.427 -0.407 0.149 -0.868 RESID 75 (N): 1.669 0.229 -0.188 -2.284 1.792 0.008 RESID 76 (D): 0.324 -0.011 -0.197 -0.289 -2.678 0.152 RESID 77 (L): 1.857 0.265 ----- -0.379 2.005 0.354 RESID 78 (P): ----- -0.162 -0.023 0.934 -0.770 ----- DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 72 Average Difference: -0.264 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 79 Average Difference: 0.010 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 68 Average Difference: -0.010 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.886 ppm Count: 77 Average Difference: -0.065 +/- 1.897 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 75 Average Difference: -0.603 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 72 Average Difference: -0.077 +/- 0.659 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.673 0.767 RESID 2 (N): HA 4.660 4.660 4.581 0.079 RESID 2 (N): C 174.884 174.884 174.908 -0.024 RESID 2 (N): CA 53.730 53.730 54.135 -0.404 RESID 2 (N): CB 38.500 38.500 38.152 0.348 RESID 2 (N): H 8.869 8.869 8.898 -0.029 RESID 3 (E): N 121.390 121.390 120.724 0.666 RESID 3 (E): HA 4.416 4.416 4.333 0.083 RESID 3 (E): C 175.916 175.916 176.469 -0.553 RESID 3 (E): CA 56.300 56.300 56.334 -0.034 RESID 3 (E): CB 29.810 29.810 30.396 -0.587 RESID 3 (E): H 8.560 8.560 8.332 0.228 RESID 4 (S): N 118.190 118.190 116.237 1.953 RESID 4 (S): HA 4.716 4.716 4.601 0.115 RESID 4 (S): C 175.686 175.686 174.928 0.758 RESID 4 (S): CA 57.890 57.890 56.400 1.490 RESID 4 (S): CB 65.080 65.080 62.792 2.288 RESID 4 (S): H 8.802 8.802 8.494 0.308 RESID 5 (A): N 128.990 128.990 129.077 -0.087 RESID 5 (A): HA 4.142 4.142 4.053 0.089 RESID 5 (A): C 179.112 179.112 178.532 0.580 RESID 5 (A): CA 55.880 55.880 54.788 1.092 RESID 5 (A): CB 18.110 18.110 18.901 -0.791 RESID 5 (A): H 8.992 8.992 8.797 0.195 RESID 6 (K): N 114.810 114.810 114.050 0.760 RESID 6 (K): HA 3.221 3.221 2.811 0.410 RESID 6 (K): C 177.448 177.448 175.674 1.774 RESID 6 (K): CA 57.740 57.740 56.821 0.919 RESID 6 (K): CB 31.830 31.830 31.169 0.661 RESID 6 (K): H 7.776 7.776 8.046 -0.270 RESID 7 (D): N 119.190 119.190 118.654 0.536 RESID 7 (D): HA 4.748 4.748 4.871 -0.123 RESID 7 (D): C 176.254 176.254 174.863 1.391 RESID 7 (D): CA 53.800 53.800 52.554 1.246 RESID 7 (D): CB 41.560 41.560 41.859 -0.299 RESID 7 (D): H 7.744 7.744 7.568 0.176 RESID 8 (M): N 122.540 122.540 121.756 0.784 RESID 8 (M): HA 4.502 4.502 4.460 0.042 RESID 8 (M): C 176.932 176.932 175.750 1.182 RESID 8 (M): CA 56.390 56.390 56.400 -0.010 RESID 8 (M): CB 35.300 35.300 32.993 2.307 RESID 8 (M): H 7.925 7.925 7.368 0.557 RESID 9 (T): N 121.410 121.410 122.376 -0.966 RESID 9 (T): HA 4.794 4.794 4.466 0.328 RESID 9 (T): C 176.198 176.198 175.242 0.956 RESID 9 (T): CA 61.960 61.960 62.917 -0.957 RESID 9 (T): CB 72.200 72.200 70.334 1.866 RESID 9 (T): H 9.927 9.927 8.234 1.693 RESID 10 (C): N 121.150 121.150 126.512 -5.362 RESID 10 (C): HA 4.685 4.685 4.429 0.256 RESID 10 (C): C 177.324 177.324 177.005 0.319 RESID 10 (C): CA 56.970 56.970 61.985 -5.015 RESID 10 (C): CB 32.440 32.440 25.919 6.521 RESID 10 (C): H 9.765 9.765 8.932 0.833 RESID 11 (Q): N 121.360 121.360 120.104 1.256 RESID 11 (Q): HA 3.894 3.894 4.055 -0.161 RESID 11 (Q): C 176.902 176.902 177.754 -0.852 RESID 11 (Q): CA 58.680 58.680 58.790 -0.110 RESID 11 (Q): CB 28.900 28.900 28.227 0.673 RESID 11 (Q): H 8.583 8.583 7.989 0.594 RESID 12 (E): N 117.090 117.090 118.759 -1.669 RESID 12 (E): HA 3.983 3.983 4.104 -0.121 RESID 12 (E): C 179.763 179.763 178.652 1.111 RESID 12 (E): CA 59.528 59.528 58.645 0.883 RESID 12 (E): CB 31.830 31.830 29.527 2.303 RESID 12 (E): H 7.867 7.867 8.028 -0.161 RESID 13 (F): N 119.630 119.630 120.400 -0.770 RESID 13 (F): HA 4.269 4.269 4.248 0.021 RESID 13 (F): C 176.432 176.432 178.240 -1.808 RESID 13 (F): CA 61.150 61.150 61.238 -0.088 RESID 13 (F): CB 39.520 39.520 39.560 -0.040 RESID 13 (F): H 8.182 8.182 8.397 -0.215 RESID 14 (I): N 114.180 114.180 112.953 1.227 RESID 14 (I): HA 3.761 3.761 3.808 -0.047 RESID 14 (I): C 177.089 177.089 175.638 1.451 RESID 14 (I): CA 63.030 63.030 62.643 0.387 RESID 14 (I): CB 36.740 36.740 37.434 -0.694 RESID 14 (I): H 8.191 8.191 7.799 0.392 RESID 15 (D): N 120.260 120.260 119.817 0.443 RESID 15 (D): HA 4.716 4.716 4.638 0.078 RESID 15 (D): C 174.697 174.697 176.743 -2.046 RESID 15 (D): CA 54.080 54.080 53.879 0.201 RESID 15 (D): CB 40.810 40.810 42.760 -1.950 RESID 15 (D): H 7.478 7.478 7.610 -0.132 RESID 16 (L): N 122.985 122.985 119.614 3.371 RESID 16 (L): HA 4.067 4.067 4.224 -0.157 RESID 16 (L): C 176.710 176.710 175.930 0.780 RESID 16 (L): CA 55.028 55.028 55.251 -0.223 RESID 16 (L): CB 43.370 43.370 42.623 0.747 RESID 16 (L): H 7.226 7.226 7.292 -0.066 RESID 17 (N): N 119.620 119.620 118.954 0.666 RESID 17 (N): HA 4.634 4.634 4.812 -0.178 RESID 17 (N): CA 52.048 52.048 50.926 1.121 RESID 17 (N): CB 39.480 39.480 38.503 0.977 RESID 17 (N): H 7.265 7.265 8.378 -1.113 RESID 18 (P): HA 4.137 4.137 4.131 0.006 RESID 18 (P): C 179.247 179.247 178.170 1.077 RESID 18 (P): CA 65.370 65.370 64.737 0.633 RESID 18 (P): CB 32.610 32.610 31.911 0.699 RESID 19 (K): N 116.450 116.450 118.385 -1.935 RESID 19 (K): HA 3.856 3.856 4.024 -0.168 RESID 19 (K): C 176.995 176.995 178.914 -1.919 RESID 19 (K): CA 59.080 59.080 59.607 -0.527 RESID 19 (K): CB 34.940 34.940 32.034 2.906 RESID 19 (K): H 8.445 8.445 8.839 -0.394 RESID 20 (A): N 116.170 116.170 120.641 -4.471 RESID 20 (A): HA 4.255 4.255 4.497 -0.242 RESID 20 (A): C 177.511 177.511 179.254 -1.743 RESID 20 (A): CA 51.640 51.640 53.632 -1.992 RESID 20 (A): CB 21.660 21.660 18.242 3.418 RESID 20 (A): H 8.400 8.400 7.704 0.696 RESID 21 (M): N 117.850 117.850 118.560 -0.710 RESID 21 (M): HA 3.645 3.645 4.099 -0.454 RESID 21 (M): C 177.511 177.511 177.890 -0.379 RESID 21 (M): CA 61.418 61.418 59.882 1.536 RESID 21 (M): CB 33.220 33.220 32.480 0.741 RESID 21 (M): H 7.206 7.206 8.151 -0.945 RESID 22 (T): N 114.690 114.690 115.126 -0.436 RESID 22 (T): HA 4.115 4.115 4.312 -0.197 RESID 22 (T): CA 69.550 69.550 68.205 1.345 RESID 22 (T): CB 65.700 65.700 66.487 -0.787 RESID 22 (T): H 8.695 8.695 7.979 0.716 RESID 23 (P): HA 3.550 3.550 4.541 -0.991 RESID 23 (P): C 178.637 178.637 179.283 -0.646 RESID 23 (P): CA 65.770 65.770 65.708 0.062 RESID 23 (P): CB 31.182 31.182 31.515 -0.333 RESID 24 (V): N 115.820 115.820 118.360 -2.540 RESID 24 (V): HA 3.675 3.675 4.113 -0.438 RESID 24 (V): C 177.464 177.464 177.500 -0.036 RESID 24 (V): CA 67.490 67.490 65.197 2.293 RESID 24 (V): CB 31.970 31.970 31.733 0.237 RESID 24 (V): H 7.441 7.441 7.748 -0.307 RESID 25 (A): N 122.670 122.670 122.100 0.570 RESID 25 (A): HA 3.783 3.783 4.167 -0.384 RESID 25 (A): C 178.497 178.497 178.724 -0.227 RESID 25 (A): CA 55.620 55.620 55.020 0.600 RESID 25 (A): CB 18.852 18.852 18.344 0.508 RESID 25 (A): H 8.805 8.805 8.173 0.632 RESID 26 (W): N 118.270 118.270 120.996 -2.726 RESID 26 (W): HA 3.709 3.709 4.552 -0.843 RESID 26 (W): C 178.309 178.309 177.374 0.935 RESID 26 (W): CA 63.940 63.940 60.755 3.185 RESID 26 (W): CB 29.740 29.740 29.852 -0.113 RESID 26 (W): H 9.181 9.181 8.306 0.875 RESID 27 (W): N 119.740 119.740 118.484 1.256 RESID 27 (W): HA 4.118 4.118 3.648 0.470 RESID 27 (W): C 177.511 177.511 178.651 -1.140 RESID 27 (W): CA 60.588 60.588 60.286 0.302 RESID 27 (W): CB 30.021 30.021 28.716 1.305 RESID 27 (W): H 8.527 8.527 7.448 1.079 RESID 28 (M): N 119.130 119.130 117.956 1.174 RESID 28 (M): HA 3.618 3.618 3.383 0.235 RESID 28 (M): C 177.587 177.587 178.453 -0.866 RESID 28 (M): CA 58.540 58.540 57.895 0.645 RESID 28 (M): CB 29.392 29.392 31.445 -2.054 RESID 28 (M): H 7.756 7.756 7.515 0.241 RESID 29 (L): N 117.820 117.820 115.929 1.891 RESID 29 (L): HA 3.559 3.559 3.919 -0.360 RESID 29 (L): C 179.417 179.417 176.906 2.511 RESID 29 (L): CA 57.043 57.043 56.667 0.376 RESID 29 (L): CB 42.676 42.676 40.893 1.783 RESID 29 (L): H 7.838 7.838 7.507 0.331 RESID 30 (H): N 113.790 113.790 112.548 1.242 RESID 30 (H): HA 4.059 4.059 4.504 -0.445 RESID 30 (H): C 176.289 176.289 175.449 0.840 RESID 30 (H): CA 56.030 56.030 55.728 0.302 RESID 30 (H): CB 29.216 29.216 30.913 -1.697 RESID 30 (H): H 7.757 7.757 7.077 0.680 RESID 31 (E): N 125.870 125.870 118.557 7.313 RESID 31 (E): HA 4.450 4.450 3.972 0.478 RESID 31 (E): C 176.775 176.775 175.803 0.972 RESID 31 (E): CA 56.160 56.160 56.592 -0.432 RESID 31 (E): CB 28.386 28.386 29.710 -1.324 RESID 31 (E): H 8.916 8.916 7.440 1.476 RESID 32 (E): N 116.185 116.185 123.300 -7.115 RESID 32 (E): HA 3.563 3.563 4.395 -0.832 RESID 32 (E): C 174.994 174.994 175.737 -0.743 RESID 32 (E): CA 58.090 58.090 57.703 0.387 RESID 32 (E): CB 26.783 26.783 28.995 -2.212 RESID 32 (E): H 9.330 9.330 8.744 0.586 RESID 33 (T): N 110.202 110.202 117.000 -6.798 RESID 33 (T): HA 4.696 4.696 4.562 0.134 RESID 33 (T): C 173.529 173.529 173.013 0.516 RESID 33 (T): CA 60.129 60.129 61.474 -1.345 RESID 33 (T): CB 71.864 71.864 70.492 1.372 RESID 33 (T): H 7.620 7.620 8.120 -0.500 RESID 34 (V): N 121.967 121.967 122.592 -0.625 RESID 34 (V): HA 4.139 4.139 4.482 -0.343 RESID 34 (V): C 172.579 172.579 174.220 -1.641 RESID 34 (V): CA 63.032 63.032 61.272 1.760 RESID 34 (V): CB 32.594 32.594 34.617 -2.022 RESID 34 (V): H 8.308 8.308 8.170 0.138 RESID 35 (Y): N 129.550 129.550 123.611 5.939 RESID 35 (Y): HA 4.562 4.562 4.519 0.043 RESID 35 (Y): CA 58.660 58.660 58.742 -0.083 RESID 35 (Y): CB 39.520 39.520 39.213 0.307 RESID 35 (Y): H 8.610 8.610 8.678 -0.068 RESID 36 (K): N 129.360 129.360 125.466 3.894 RESID 36 (K): HA 4.411 4.411 4.411 0.000 RESID 36 (K): CA 55.626 55.626 56.254 -0.628 RESID 36 (K): CB 32.790 32.790 32.575 0.214 RESID 36 (K): H 8.509 8.509 8.467 0.042 RESID 37 (G): N 109.150 109.150 107.528 1.622 RESID 37 (G): C 174.428 174.428 175.061 -0.633 RESID 37 (G): CA 46.427 46.427 45.276 1.151 RESID 37 (G): H 6.819 6.819 8.748 -1.929 RESID 38 (G): N 110.780 110.780 108.360 2.420 RESID 38 (G): C 174.108 174.108 174.105 0.003 RESID 38 (G): CA 44.972 44.972 44.898 0.075 RESID 38 (G): H 8.365 8.365 8.016 0.349 RESID 39 (D): N 120.800 120.800 117.920 2.880 RESID 39 (D): HA 4.789 4.789 4.613 0.176 RESID 39 (D): C 177.820 177.820 177.194 0.626 RESID 39 (D): CA 55.340 55.340 54.330 1.010 RESID 39 (D): CB 41.150 41.150 40.901 0.249 RESID 39 (D): H 8.476 8.476 8.467 0.009 RESID 40 (T): N 111.201 111.201 111.737 -0.536 RESID 40 (T): HA 3.753 3.753 4.356 -0.603 RESID 40 (T): C 175.526 175.526 175.658 -0.132 RESID 40 (T): CA 60.300 60.300 61.718 -1.418 RESID 40 (T): CB 71.278 71.278 68.408 2.870 RESID 40 (T): H 8.132 8.132 8.331 -0.199 RESID 41 (V): N 125.014 125.014 115.577 9.437 RESID 41 (V): HA 3.831 3.831 3.557 0.274 RESID 41 (V): C 174.100 174.100 176.539 -2.439 RESID 41 (V): CA 63.988 63.988 62.965 1.023 RESID 41 (V): CB 30.465 30.465 30.392 0.073 RESID 41 (V): H 8.278 8.278 6.970 1.308 RESID 42 (T): N 121.970 121.970 116.462 5.508 RESID 42 (T): HA 4.603 4.603 4.057 0.546 RESID 42 (T): C 172.978 172.978 174.845 -1.867 RESID 42 (T): CA 60.166 60.166 63.054 -2.888 RESID 42 (T): CB 70.588 70.588 69.351 1.237 RESID 42 (T): H 7.849 7.849 7.454 0.395 RESID 43 (L): N 122.979 122.979 124.310 -1.331 RESID 43 (L): HA 5.041 5.041 4.343 0.698 RESID 43 (L): CA 55.072 55.072 54.477 0.595 RESID 43 (L): CB 42.661 42.661 39.752 2.909 RESID 43 (L): H 8.310 8.310 8.430 -0.120 RESID 44 (N): N 124.579 124.579 120.834 3.745 RESID 44 (N): HA 5.135 5.135 4.682 0.453 RESID 44 (N): C 175.736 175.736 176.323 -0.587 RESID 44 (N): CA 50.814 50.814 52.689 -1.875 RESID 44 (N): CB 40.280 40.280 39.448 0.832 RESID 44 (N): H 9.542 9.542 8.130 1.412 RESID 45 (E): N 118.210 118.210 119.520 -1.310 RESID 45 (E): HA 4.088 4.088 4.079 0.009 RESID 45 (E): C 179.010 179.010 178.072 0.938 RESID 45 (E): CA 60.349 60.349 59.923 0.426 RESID 45 (E): CB 28.908 28.908 29.220 -0.312 RESID 45 (E): H 8.752 8.752 8.908 -0.156 RESID 46 (T): N 116.430 116.430 116.394 0.036 RESID 46 (T): HA 4.114 4.114 4.060 0.054 RESID 46 (T): C 176.994 176.994 176.163 0.831 RESID 46 (T): CA 66.260 66.260 67.077 -0.817 RESID 46 (T): CB 68.270 68.270 68.321 -0.051 RESID 46 (T): H 8.043 8.043 7.776 0.267 RESID 47 (D): N 124.380 124.380 122.844 1.536 RESID 47 (D): HA 4.344 4.344 4.433 -0.089 RESID 47 (D): C 178.914 178.914 178.643 0.271 RESID 47 (D): CA 58.630 58.630 58.085 0.545 RESID 47 (D): CB 42.350 42.350 40.807 1.543 RESID 47 (D): H 8.475 8.475 8.401 0.074 RESID 48 (L): N 116.889 116.889 119.137 -2.248 RESID 48 (L): HA 4.118 4.118 4.139 -0.021 RESID 48 (L): C 175.839 175.839 179.142 -3.303 RESID 48 (L): CA 57.432 57.432 57.824 -0.392 RESID 48 (L): CB 41.430 41.430 41.933 -0.503 RESID 48 (L): H 8.082 8.082 8.363 -0.281 RESID 49 (T): N 112.550 112.550 115.188 -2.638 RESID 49 (T): HA 4.310 4.310 4.111 0.199 RESID 49 (T): C 177.306 177.306 176.455 0.851 RESID 49 (T): CA 64.520 64.520 66.145 -1.625 RESID 49 (T): CB 69.525 69.525 68.947 0.578 RESID 49 (T): H 7.743 7.743 7.906 -0.163 RESID 50 (Q): N 121.570 121.570 120.526 1.044 RESID 50 (Q): HA 4.344 4.344 4.247 0.097 RESID 50 (Q): C 178.308 178.308 178.308 0.000 RESID 50 (Q): CA 58.630 58.630 57.688 0.942 RESID 50 (Q): CB 30.850 30.850 28.520 2.330 RESID 50 (Q): H 8.519 8.519 8.006 0.513 RESID 51 (I): N 120.320 120.320 121.532 -1.212 RESID 51 (I): HA 3.573 3.573 3.915 -0.342 RESID 51 (I): CA 69.155 69.155 66.713 2.442 RESID 51 (I): CB 35.659 35.659 35.398 0.261 RESID 51 (I): H 8.663 8.663 8.861 -0.198 RESID 52 (P): HA 4.301 4.301 4.341 -0.040 RESID 52 (P): C 179.686 179.686 178.818 0.868 RESID 52 (P): CA 66.190 66.190 65.832 0.358 RESID 52 (P): CB 31.270 31.270 31.007 0.263 RESID 53 (K): N 116.520 116.520 118.249 -1.729 RESID 53 (K): HA 4.231 4.231 4.118 0.113 RESID 53 (K): C 179.475 179.475 179.109 0.366 RESID 53 (K): CA 59.017 59.017 58.859 0.158 RESID 53 (K): CB 31.796 31.796 31.357 0.439 RESID 53 (K): H 7.016 7.016 7.449 -0.433 RESID 54 (V): N 125.220 125.220 117.068 8.152 RESID 54 (V): HA 3.022 3.022 3.750 -0.728 RESID 54 (V): C 177.692 177.692 177.578 0.114 RESID 54 (V): CA 65.860 65.860 65.915 -0.055 RESID 54 (V): CB 30.623 30.623 31.646 -1.024 RESID 54 (V): H 8.068 8.068 8.040 0.028 RESID 55 (I): N 119.943 119.943 121.434 -1.491 RESID 55 (I): HA 3.641 3.641 4.052 -0.411 RESID 55 (I): C 177.515 177.515 177.911 -0.396 RESID 55 (I): CA 66.896 66.896 65.575 1.321 RESID 55 (I): CB 38.500 38.500 38.171 0.329 RESID 55 (I): H 7.589 7.589 7.420 0.169 RESID 56 (E): N 118.310 118.310 120.576 -2.266 RESID 56 (E): HA 4.010 4.010 4.025 -0.015 RESID 56 (E): C 178.518 178.518 179.246 -0.728 RESID 56 (E): CA 59.603 59.603 59.742 -0.139 RESID 56 (E): CB 29.776 29.776 29.629 0.147 RESID 56 (E): H 7.794 7.794 8.270 -0.476 RESID 57 (Y): N 120.510 120.510 119.825 0.685 RESID 57 (Y): HA 4.239 4.239 4.237 0.002 RESID 57 (Y): C 178.919 178.919 177.940 0.979 RESID 57 (Y): CA 61.600 61.600 59.690 1.910 RESID 57 (Y): CB 39.060 39.060 37.531 1.529 RESID 57 (Y): H 8.495 8.495 8.515 -0.020 RESID 58 (C): N 117.760 117.760 117.685 0.075 RESID 58 (C): HA 4.685 4.685 4.428 0.257 RESID 58 (C): C 177.217 177.217 176.722 0.495 RESID 58 (C): CA 52.020 52.020 61.722 -9.702 RESID 58 (C): CB 31.667 31.667 27.187 4.480 RESID 58 (C): H 8.672 8.672 7.751 0.921 RESID 59 (K): N 120.550 120.550 119.796 0.754 RESID 59 (K): HA 4.008 4.008 4.163 -0.155 RESID 59 (K): C 179.247 179.247 178.533 0.714 RESID 59 (K): CA 59.790 59.790 58.721 1.069 RESID 59 (K): CB 32.800 32.800 32.090 0.710 RESID 59 (K): H 8.481 8.481 8.333 0.148 RESID 60 (K): N 116.830 116.830 118.389 -1.559 RESID 60 (K): HA 4.166 4.166 4.259 -0.093 RESID 60 (K): C 176.432 176.432 177.555 -1.123 RESID 60 (K): CA 57.260 57.260 58.021 -0.761 RESID 60 (K): CB 33.760 33.760 33.291 0.469 RESID 60 (K): H 7.455 7.455 8.170 -0.715 RESID 61 (N): N 117.140 117.140 119.225 -2.085 RESID 61 (N): HA 4.686 4.686 5.485 -0.799 RESID 61 (N): CA 51.300 51.300 51.001 0.299 RESID 61 (N): CB 40.208 40.208 39.727 0.481 RESID 61 (N): H 7.368 7.368 8.062 -0.694 RESID 62 (P): HA 4.227 4.227 4.449 -0.222 RESID 62 (P): C 177.511 177.511 177.662 -0.151 RESID 62 (P): CA 65.430 65.430 64.889 0.541 RESID 62 (P): CB 31.800 31.800 32.206 -0.406 RESID 63 (Q): N 114.045 114.045 113.645 0.400 RESID 63 (Q): HA 4.450 4.450 4.188 0.262 RESID 63 (Q): C 177.766 177.766 176.442 1.324 RESID 63 (Q): CA 56.200 56.200 57.212 -1.012 RESID 63 (Q): CB 28.200 28.200 28.196 0.004 RESID 63 (Q): H 8.578 8.578 8.409 0.169 RESID 64 (K): N 119.960 119.960 120.098 -0.138 RESID 64 (K): HA 4.452 4.452 4.173 0.279 RESID 64 (K): C 176.151 176.151 175.427 0.724 RESID 64 (K): CA 55.660 55.660 55.674 -0.014 RESID 64 (K): CB 33.500 33.500 32.791 0.709 RESID 64 (K): H 7.628 7.628 7.675 -0.047 RESID 65 (N): N 120.139 120.139 118.400 1.739 RESID 65 (N): HA 4.807 4.807 4.634 0.173 RESID 65 (N): CA 54.070 54.070 52.312 1.758 RESID 65 (N): CB 38.070 38.070 39.701 -1.631 RESID 65 (N): H 8.936 8.936 8.378 0.558 RESID 66 (L): N 129.960 129.960 127.774 2.186 RESID 66 (L): HA 4.165 4.165 3.513 0.652 RESID 66 (L): C 176.948 176.948 177.572 -0.624 RESID 66 (L): CA 59.220 59.220 57.413 1.807 RESID 66 (L): CB 42.830 42.830 41.998 0.832 RESID 66 (L): H 8.939 8.939 8.563 0.376 RESID 67 (Y): N 115.770 115.770 116.732 -0.962 RESID 67 (Y): HA 4.077 4.077 4.311 -0.234 RESID 67 (Y): C 178.731 178.731 177.817 0.914 RESID 67 (Y): CA 61.277 61.277 58.843 2.434 RESID 67 (Y): CB 36.768 36.768 38.006 -1.238 RESID 67 (Y): H 9.409 9.409 7.755 1.654 RESID 68 (T): N 112.470 112.470 115.578 -3.108 RESID 68 (T): HA 4.268 4.268 4.027 0.241 RESID 68 (T): C 176.104 176.104 176.672 -0.568 RESID 68 (T): CA 64.650 64.650 65.832 -1.183 RESID 68 (T): CB 70.268 70.268 68.487 1.781 RESID 68 (T): H 8.076 8.076 8.068 0.008 RESID 69 (F): N 123.660 123.660 119.431 4.229 RESID 69 (F): HA 2.811 2.811 4.559 -1.748 RESID 69 (F): C 176.290 176.290 176.499 -0.209 RESID 69 (F): CA 61.510 61.510 56.593 4.917 RESID 69 (F): CB 39.610 39.610 37.570 2.040 RESID 69 (F): H 7.969 7.969 7.537 0.432 RESID 70 (K): N 113.530 113.530 119.702 -6.172 RESID 70 (K): HA 3.757 3.757 4.141 -0.384 RESID 70 (K): C 176.269 176.269 177.778 -1.509 RESID 70 (K): CA 57.840 57.840 57.776 0.064 RESID 70 (K): CB 32.520 32.520 32.671 -0.151 RESID 70 (K): H 6.957 6.957 7.732 -0.775 RESID 71 (N): N 117.360 117.360 118.762 -1.402 RESID 71 (N): HA 4.652 4.652 4.594 0.058 RESID 71 (N): C 175.155 175.155 177.431 -2.276 RESID 71 (N): CA 53.273 53.273 55.350 -2.077 RESID 71 (N): CB 38.870 38.870 38.076 0.794 RESID 71 (N): H 7.488 7.488 7.957 -0.469 RESID 72 (Q): N 119.610 119.610 117.636 1.974 RESID 72 (Q): HA 4.202 4.202 4.325 -0.123 RESID 72 (Q): C 179.467 179.467 176.731 2.736 RESID 72 (Q): CA 56.160 56.160 57.541 -1.381 RESID 72 (Q): CB 29.460 29.460 28.637 0.824 RESID 72 (Q): H 7.611 7.611 8.302 -0.691 RESID 73 (A): N 125.130 125.130 120.880 4.250 RESID 73 (A): HA 4.198 4.198 4.390 -0.192 RESID 73 (A): C 177.907 177.907 178.432 -0.525 RESID 73 (A): CA 52.761 52.761 52.166 0.595 RESID 73 (A): CB 19.028 19.028 20.363 -1.335 RESID 73 (A): H 8.072 8.072 7.533 0.539 RESID 74 (S): N 115.100 115.100 111.947 3.153 RESID 74 (S): HA 4.344 4.344 3.888 0.456 RESID 74 (S): C 174.562 174.562 174.008 0.554 RESID 74 (S): CA 58.640 58.640 60.302 -1.662 RESID 74 (S): CB 63.660 63.660 62.869 0.791 RESID 74 (S): H 8.114 8.114 8.194 -0.080 RESID 75 (N): N 120.950 120.950 117.520 3.430 RESID 75 (N): HA 4.698 4.698 4.393 0.305 RESID 75 (N): C 174.790 174.790 175.546 -0.756 RESID 75 (N): CA 53.340 53.340 54.064 -0.724 RESID 75 (N): CB 38.980 38.980 38.571 0.409 RESID 75 (N): H 8.283 8.283 7.982 0.301 RESID 76 (D): N 120.550 120.550 121.415 -0.865 RESID 76 (D): HA 4.603 4.603 4.648 -0.045 RESID 76 (D): C 175.588 175.588 176.306 -0.718 RESID 76 (D): CA 53.940 53.940 53.875 0.065 RESID 76 (D): CB 40.510 40.510 40.316 0.194 RESID 76 (D): H 8.201 8.201 8.617 -0.416 RESID 77 (L): N 123.780 123.780 118.577 5.203 RESID 77 (L): HA 4.600 4.600 5.004 -0.404 RESID 77 (L): CA 52.980 52.980 51.697 1.283 RESID 77 (L): CB 41.850 41.850 40.440 1.410 RESID 77 (L): H 8.021 8.021 7.416 0.605 RESID 78 (P): HA 4.417 4.417 4.520 -0.103 RESID 78 (P): C 176.058 176.058 175.821 0.237 RESID 78 (P): CA 63.260 63.260 62.958 0.302 RESID 78 (P): CB 31.956 31.956 32.465 -0.509 N HA C CA CB H RESID 3 (E): 0.666 0.083 -0.553 -0.034 -0.587 0.228 RESID 4 (S): 1.953 0.115 0.758 1.490 2.288 0.308 RESID 5 (A): -0.087 0.089 0.580 1.092 -0.791 0.195 RESID 6 (K): 0.760 0.410 1.774 0.919 0.661 -0.270 RESID 7 (D): 0.536 -0.123 1.391 1.246 -0.299 0.176 RESID 8 (M): 0.784 0.042 1.182 -0.010 2.307 0.557 RESID 9 (T): -0.966 0.328 0.956 -0.957 1.866 1.693 RESID 10 (C): -5.362 0.256 0.319 -5.015 6.521 0.833 RESID 11 (Q): 1.256 -0.161 -0.852 -0.110 0.673 0.594 RESID 12 (E): -1.669 -0.121 1.111 0.883 2.303 -0.161 RESID 13 (F): -0.770 0.021 -1.808 -0.088 -0.040 -0.215 RESID 14 (I): 1.227 -0.047 1.451 0.387 -0.694 0.392 RESID 15 (D): 0.443 0.078 -2.046 0.201 -1.950 -0.132 RESID 16 (L): 3.371 -0.157 0.780 -0.223 0.747 -0.066 RESID 17 (N): 0.666 -0.178 ----- 1.121 0.977 -1.113 RESID 18 (P): ----- 0.006 1.077 0.633 0.699 ----- RESID 19 (K): -1.935 -0.168 -1.919 -0.527 2.906 -0.394 RESID 20 (A): -4.471 -0.242 -1.743 -1.992 3.418 0.696 RESID 21 (M): -0.710 -0.454 -0.379 1.536 0.741 -0.945 RESID 22 (T): -0.436 -0.197 ----- 1.345 -0.787 0.716 RESID 23 (P): ----- -0.991 -0.646 0.062 -0.333 ----- RESID 24 (V): -2.540 -0.438 -0.036 2.293 0.237 -0.307 RESID 25 (A): 0.570 -0.384 -0.227 0.600 0.508 0.632 RESID 26 (W): -2.726 -0.843 0.935 3.185 -0.113 0.875 RESID 27 (W): 1.256 0.470 -1.140 0.302 1.305 1.079 RESID 28 (M): 1.174 0.235 -0.866 0.645 -2.054 0.241 RESID 29 (L): 1.891 -0.360 2.511 0.376 1.783 0.331 RESID 30 (H): 1.242 -0.445 0.840 0.302 -1.697 0.680 RESID 31 (E): 7.313 0.478 0.972 -0.432 -1.324 1.476 RESID 32 (E): -7.115 -0.832 -0.743 0.387 -2.212 0.586 RESID 33 (T): -6.798 0.134 0.516 -1.345 1.372 -0.500 RESID 34 (V): -0.625 -0.343 -1.641 1.760 -2.022 0.138 RESID 35 (Y): 5.939 0.043 ----- -0.083 0.307 -0.068 RESID 36 (K): 3.894 0.000 ----- -0.628 0.214 0.042 RESID 37 (G): 1.622 ----- -0.633 1.151 ----- -1.929 RESID 38 (G): 2.420 ----- 0.003 0.075 ----- 0.349 RESID 39 (D): 2.880 0.176 0.626 1.010 0.249 0.009 RESID 40 (T): -0.536 -0.603 -0.132 -1.418 2.870 -0.199 RESID 41 (V): 9.437 0.274 -2.439 1.023 0.073 1.308 RESID 42 (T): 5.508 0.546 -1.867 -2.888 1.237 0.395 RESID 43 (L): -1.331 0.698 ----- 0.595 2.909 -0.120 RESID 44 (N): 3.745 0.453 -0.587 -1.875 0.832 1.412 RESID 45 (E): -1.310 0.009 0.938 0.426 -0.312 -0.156 RESID 46 (T): 0.036 0.054 0.831 -0.817 -0.051 0.267 RESID 47 (D): 1.536 -0.089 0.271 0.545 1.543 0.074 RESID 48 (L): -2.248 -0.021 -3.303 -0.392 -0.503 -0.281 RESID 49 (T): -2.638 0.199 0.851 -1.625 0.578 -0.163 RESID 50 (Q): 1.044 0.097 0.000 0.942 2.330 0.513 RESID 51 (I): -1.212 -0.342 ----- 2.442 0.261 -0.198 RESID 52 (P): ----- -0.040 0.868 0.358 0.263 ----- RESID 53 (K): -1.729 0.113 0.366 0.158 0.439 -0.433 RESID 54 (V): 8.152 -0.728 0.114 -0.055 -1.024 0.028 RESID 55 (I): -1.491 -0.411 -0.396 1.321 0.329 0.169 RESID 56 (E): -2.266 -0.015 -0.728 -0.139 0.147 -0.476 RESID 57 (Y): 0.685 0.002 0.979 1.910 1.529 -0.020 RESID 58 (C): 0.075 0.257 0.495 -9.702 4.480 0.921 RESID 59 (K): 0.754 -0.155 0.714 1.069 0.710 0.148 RESID 60 (K): -1.559 -0.093 -1.123 -0.761 0.469 -0.715 RESID 61 (N): -2.085 -0.799 ----- 0.299 0.481 -0.694 RESID 62 (P): ----- -0.222 -0.151 0.541 -0.406 ----- RESID 63 (Q): 0.400 0.262 1.324 -1.012 0.004 0.169 RESID 64 (K): -0.138 0.279 0.724 -0.014 0.709 -0.047 RESID 65 (N): 1.739 0.173 ----- 1.758 -1.631 0.558 RESID 66 (L): 2.186 0.652 -0.624 1.807 0.832 0.376 RESID 67 (Y): -0.962 -0.234 0.914 2.434 -1.238 1.654 RESID 68 (T): -3.108 0.241 -0.568 -1.183 1.781 0.008 RESID 69 (F): 4.229 -1.748 -0.209 4.917 2.040 0.432 RESID 70 (K): -6.172 -0.384 -1.509 0.064 -0.151 -0.775 RESID 71 (N): -1.402 0.058 -2.276 -2.077 0.794 -0.469 RESID 72 (Q): 1.974 -0.123 2.736 -1.381 0.824 -0.691 RESID 73 (A): 4.250 -0.192 -0.525 0.595 -1.335 0.539 RESID 74 (S): 3.153 0.456 0.554 -1.662 0.791 -0.080 RESID 75 (N): 3.430 0.305 -0.756 -0.724 0.409 0.301 RESID 76 (D): -0.865 -0.045 -0.718 0.065 0.194 -0.416 RESID 77 (L): 5.203 -0.404 ----- 1.283 1.410 0.605 RESID 78 (P): ----- -0.103 0.237 0.302 -0.509 ----- DATA CS_STAT_INFO N RMS: 3.131 ppm Count: 72 Average Difference: -0.457 +/- 3.119 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 79 Average Difference: 0.059 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 68 Average Difference: 0.036 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.787 ppm Count: 77 Average Difference: -0.108 +/- 1.796 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 75 Average Difference: -0.555 +/- 1.493 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 72 Average Difference: -0.148 +/- 0.634 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 119.977 -1.537 RESID 2 (N): HA 4.660 4.660 4.978 -0.318 RESID 2 (N): C 174.884 174.884 173.945 0.939 RESID 2 (N): CA 53.730 53.730 53.233 0.497 RESID 2 (N): CB 38.500 38.500 40.146 -1.646 RESID 2 (N): H 8.869 8.869 9.122 -0.253 RESID 3 (E): N 121.390 121.390 123.632 -2.242 RESID 3 (E): HA 4.416 4.416 4.649 -0.233 RESID 3 (E): C 175.916 175.916 174.649 1.267 RESID 3 (E): CA 56.300 56.300 55.625 0.675 RESID 3 (E): CB 29.810 29.810 30.950 -1.140 RESID 3 (E): H 8.560 8.560 8.492 0.068 RESID 4 (S): N 118.190 118.190 117.123 1.067 RESID 4 (S): HA 4.716 4.716 4.614 0.102 RESID 4 (S): C 175.686 175.686 174.342 1.344 RESID 4 (S): CA 57.890 57.890 58.023 -0.133 RESID 4 (S): CB 65.080 65.080 63.566 1.514 RESID 4 (S): H 8.802 8.802 8.545 0.257 RESID 5 (A): N 128.990 128.990 127.326 1.664 RESID 5 (A): HA 4.142 4.142 4.033 0.109 RESID 5 (A): C 179.112 179.112 178.490 0.622 RESID 5 (A): CA 55.880 55.880 54.859 1.021 RESID 5 (A): CB 18.110 18.110 18.679 -0.569 RESID 5 (A): H 8.992 8.992 8.403 0.589 RESID 6 (K): N 114.810 114.810 113.334 1.476 RESID 6 (K): HA 3.221 3.221 2.138 1.083 RESID 6 (K): C 177.448 177.448 175.820 1.628 RESID 6 (K): CA 57.740 57.740 57.065 0.676 RESID 6 (K): CB 31.830 31.830 31.405 0.425 RESID 6 (K): H 7.776 7.776 7.954 -0.178 RESID 7 (D): N 119.190 119.190 118.114 1.076 RESID 7 (D): HA 4.748 4.748 4.843 -0.095 RESID 7 (D): C 176.254 176.254 175.677 0.577 RESID 7 (D): CA 53.800 53.800 52.579 1.221 RESID 7 (D): CB 41.560 41.560 42.199 -0.639 RESID 7 (D): H 7.744 7.744 7.542 0.202 RESID 8 (M): N 122.540 122.540 122.275 0.265 RESID 8 (M): HA 4.502 4.502 4.278 0.224 RESID 8 (M): C 176.932 176.932 175.572 1.360 RESID 8 (M): CA 56.390 56.390 56.533 -0.143 RESID 8 (M): CB 35.300 35.300 33.128 2.172 RESID 8 (M): H 7.925 7.925 7.534 0.391 RESID 9 (T): N 121.410 121.410 122.205 -0.795 RESID 9 (T): HA 4.794 4.794 4.457 0.337 RESID 9 (T): C 176.198 176.198 175.376 0.822 RESID 9 (T): CA 61.960 61.960 62.887 -0.927 RESID 9 (T): CB 72.200 72.200 70.236 1.964 RESID 9 (T): H 9.927 9.927 8.307 1.620 RESID 10 (C): N 121.150 121.150 126.411 -5.261 RESID 10 (C): HA 4.685 4.685 4.321 0.364 RESID 10 (C): C 177.324 177.324 176.949 0.375 RESID 10 (C): CA 56.970 56.970 62.322 -5.351 RESID 10 (C): CB 32.440 32.440 25.816 6.624 RESID 10 (C): H 9.765 9.765 8.855 0.910 RESID 11 (Q): N 121.360 121.360 119.719 1.641 RESID 11 (Q): HA 3.894 3.894 4.133 -0.239 RESID 11 (Q): C 176.902 176.902 177.296 -0.394 RESID 11 (Q): CA 58.680 58.680 58.505 0.175 RESID 11 (Q): CB 28.900 28.900 28.346 0.554 RESID 11 (Q): H 8.583 8.583 8.299 0.284 RESID 12 (E): N 117.090 117.090 119.368 -2.278 RESID 12 (E): HA 3.983 3.983 4.158 -0.175 RESID 12 (E): C 179.763 179.763 178.937 0.826 RESID 12 (E): CA 59.528 59.528 57.822 1.706 RESID 12 (E): CB 31.830 31.830 29.912 1.918 RESID 12 (E): H 7.867 7.867 7.717 0.150 RESID 13 (F): N 119.630 119.630 122.429 -2.799 RESID 13 (F): HA 4.269 4.269 4.244 0.025 RESID 13 (F): C 176.432 176.432 178.055 -1.623 RESID 13 (F): CA 61.150 61.150 61.344 -0.194 RESID 13 (F): CB 39.520 39.520 39.587 -0.066 RESID 13 (F): H 8.182 8.182 8.633 -0.451 RESID 14 (I): N 114.180 114.180 113.911 0.269 RESID 14 (I): HA 3.761 3.761 3.739 0.022 RESID 14 (I): C 177.089 177.089 175.889 1.200 RESID 14 (I): CA 63.030 63.030 63.273 -0.243 RESID 14 (I): CB 36.740 36.740 37.191 -0.451 RESID 14 (I): H 8.191 8.191 8.086 0.105 RESID 15 (D): N 120.260 120.260 118.997 1.263 RESID 15 (D): HA 4.716 4.716 4.694 0.022 RESID 15 (D): C 174.697 174.697 176.419 -1.722 RESID 15 (D): CA 54.080 54.080 53.478 0.602 RESID 15 (D): CB 40.810 40.810 42.558 -1.748 RESID 15 (D): H 7.478 7.478 7.590 -0.112 RESID 16 (L): N 122.985 122.985 119.542 3.443 RESID 16 (L): HA 4.067 4.067 4.348 -0.281 RESID 16 (L): C 176.710 176.710 176.150 0.560 RESID 16 (L): CA 55.028 55.028 55.083 -0.055 RESID 16 (L): CB 43.370 43.370 42.712 0.659 RESID 16 (L): H 7.226 7.226 7.364 -0.138 RESID 17 (N): N 119.620 119.620 119.464 0.156 RESID 17 (N): HA 4.634 4.634 4.802 -0.168 RESID 17 (N): CA 52.048 52.048 51.179 0.869 RESID 17 (N): CB 39.480 39.480 38.464 1.016 RESID 17 (N): H 7.265 7.265 8.393 -1.128 RESID 18 (P): HA 4.137 4.137 4.087 0.050 RESID 18 (P): C 179.247 179.247 178.055 1.192 RESID 18 (P): CA 65.370 65.370 64.962 0.408 RESID 18 (P): CB 32.610 32.610 31.902 0.708 RESID 19 (K): N 116.450 116.450 118.541 -2.091 RESID 19 (K): HA 3.856 3.856 3.986 -0.130 RESID 19 (K): C 176.995 176.995 179.021 -2.026 RESID 19 (K): CA 59.080 59.080 59.637 -0.557 RESID 19 (K): CB 34.940 34.940 31.961 2.979 RESID 19 (K): H 8.445 8.445 8.832 -0.387 RESID 20 (A): N 116.170 116.170 121.436 -5.266 RESID 20 (A): HA 4.255 4.255 4.376 -0.121 RESID 20 (A): C 177.511 177.511 179.371 -1.860 RESID 20 (A): CA 51.640 51.640 53.845 -2.205 RESID 20 (A): CB 21.660 21.660 18.089 3.571 RESID 20 (A): H 8.400 8.400 7.785 0.615 RESID 21 (M): N 117.850 117.850 119.283 -1.433 RESID 21 (M): HA 3.645 3.645 4.086 -0.441 RESID 21 (M): C 177.511 177.511 177.709 -0.198 RESID 21 (M): CA 61.418 61.418 60.028 1.390 RESID 21 (M): CB 33.220 33.220 32.658 0.562 RESID 21 (M): H 7.206 7.206 8.544 -1.338 RESID 22 (T): N 114.690 114.690 115.719 -1.029 RESID 22 (T): HA 4.115 4.115 4.286 -0.171 RESID 22 (T): CA 69.550 69.550 68.617 0.934 RESID 22 (T): CB 65.700 65.700 66.948 -1.248 RESID 22 (T): H 8.695 8.695 7.814 0.881 RESID 23 (P): HA 3.550 3.550 4.293 -0.743 RESID 23 (P): C 178.637 178.637 178.557 0.080 RESID 23 (P): CA 65.770 65.770 66.091 -0.321 RESID 23 (P): CB 31.182 31.182 31.155 0.027 RESID 24 (V): N 115.820 115.820 118.772 -2.952 RESID 24 (V): HA 3.675 3.675 4.039 -0.364 RESID 24 (V): C 177.464 177.464 177.359 0.105 RESID 24 (V): CA 67.490 67.490 64.616 2.874 RESID 24 (V): CB 31.970 31.970 31.377 0.593 RESID 24 (V): H 7.441 7.441 7.531 -0.090 RESID 25 (A): N 122.670 122.670 122.508 0.162 RESID 25 (A): HA 3.783 3.783 4.201 -0.418 RESID 25 (A): C 178.497 178.497 179.054 -0.557 RESID 25 (A): CA 55.620 55.620 55.060 0.559 RESID 25 (A): CB 18.852 18.852 18.554 0.298 RESID 25 (A): H 8.805 8.805 8.534 0.271 RESID 26 (W): N 118.270 118.270 120.301 -2.031 RESID 26 (W): HA 3.709 3.709 4.595 -0.886 RESID 26 (W): C 178.309 178.309 178.216 0.093 RESID 26 (W): CA 63.940 63.940 59.903 4.037 RESID 26 (W): CB 29.740 29.740 30.284 -0.544 RESID 26 (W): H 9.181 9.181 8.045 1.136 RESID 27 (W): N 119.740 119.740 122.366 -2.626 RESID 27 (W): HA 4.118 4.118 3.302 0.816 RESID 27 (W): C 177.511 177.511 177.426 0.085 RESID 27 (W): CA 60.588 60.588 58.922 1.666 RESID 27 (W): CB 30.021 30.021 29.258 0.763 RESID 27 (W): H 8.527 8.527 9.143 -0.616 RESID 28 (M): N 119.130 119.130 118.720 0.410 RESID 28 (M): HA 3.618 3.618 3.750 -0.132 RESID 28 (M): C 177.587 177.587 177.121 0.466 RESID 28 (M): CA 58.540 58.540 57.973 0.567 RESID 28 (M): CB 29.392 29.392 31.538 -2.146 RESID 28 (M): H 7.756 7.756 7.798 -0.042 RESID 29 (L): N 117.820 117.820 115.729 2.091 RESID 29 (L): HA 3.559 3.559 3.965 -0.406 RESID 29 (L): C 179.417 179.417 176.909 2.508 RESID 29 (L): CA 57.043 57.043 55.571 1.472 RESID 29 (L): CB 42.676 42.676 41.407 1.269 RESID 29 (L): H 7.838 7.838 7.464 0.374 RESID 30 (H): N 113.790 113.790 113.020 0.770 RESID 30 (H): HA 4.059 4.059 4.610 -0.551 RESID 30 (H): C 176.289 176.289 175.621 0.668 RESID 30 (H): CA 56.030 56.030 56.336 -0.305 RESID 30 (H): CB 29.216 29.216 33.407 -4.191 RESID 30 (H): H 7.757 7.757 7.507 0.250 RESID 31 (E): N 125.870 125.870 118.874 6.996 RESID 31 (E): HA 4.450 4.450 3.781 0.669 RESID 31 (E): C 176.775 176.775 176.633 0.142 RESID 31 (E): CA 56.160 56.160 56.924 -0.764 RESID 31 (E): CB 28.386 28.386 30.156 -1.770 RESID 31 (E): H 8.916 8.916 8.336 0.580 RESID 32 (E): N 116.185 116.185 120.572 -4.387 RESID 32 (E): HA 3.563 3.563 4.467 -0.904 RESID 32 (E): C 174.994 174.994 175.994 -1.000 RESID 32 (E): CA 58.090 58.090 56.659 1.431 RESID 32 (E): CB 26.783 26.783 28.178 -1.395 RESID 32 (E): H 9.330 9.330 8.313 1.017 RESID 33 (T): N 110.202 110.202 115.294 -5.092 RESID 33 (T): HA 4.696 4.696 4.256 0.440 RESID 33 (T): C 173.529 173.529 174.132 -0.603 RESID 33 (T): CA 60.129 60.129 62.104 -1.975 RESID 33 (T): CB 71.864 71.864 69.592 2.272 RESID 33 (T): H 7.620 7.620 7.515 0.105 RESID 34 (V): N 121.967 121.967 126.161 -4.194 RESID 34 (V): HA 4.139 4.139 4.215 -0.076 RESID 34 (V): C 172.579 172.579 175.520 -2.941 RESID 34 (V): CA 63.032 63.032 62.749 0.283 RESID 34 (V): CB 32.594 32.594 32.617 -0.023 RESID 34 (V): H 8.308 8.308 8.315 -0.007 RESID 35 (Y): N 129.550 129.550 125.837 3.713 RESID 35 (Y): HA 4.562 4.562 4.485 0.077 RESID 35 (Y): CA 58.660 58.660 59.057 -0.397 RESID 35 (Y): CB 39.520 39.520 39.357 0.163 RESID 35 (Y): H 8.610 8.610 8.607 0.003 RESID 36 (K): N 129.360 129.360 122.944 6.416 RESID 36 (K): HA 4.411 4.411 4.478 -0.067 RESID 36 (K): CA 55.626 55.626 55.650 -0.024 RESID 36 (K): CB 32.790 32.790 35.179 -2.389 RESID 36 (K): H 8.509 8.509 8.214 0.295 RESID 37 (G): N 109.150 109.150 110.354 -1.204 RESID 37 (G): C 174.428 174.428 174.165 0.263 RESID 37 (G): CA 46.427 46.427 45.743 0.684 RESID 37 (G): H 6.819 6.819 8.818 -1.999 RESID 38 (G): N 110.780 110.780 108.210 2.570 RESID 38 (G): C 174.108 174.108 172.296 1.812 RESID 38 (G): CA 44.972 44.972 45.233 -0.261 RESID 38 (G): H 8.365 8.365 7.820 0.545 RESID 39 (D): N 120.800 120.800 117.680 3.120 RESID 39 (D): HA 4.789 4.789 4.678 0.111 RESID 39 (D): C 177.820 177.820 176.704 1.116 RESID 39 (D): CA 55.340 55.340 54.241 1.099 RESID 39 (D): CB 41.150 41.150 40.701 0.449 RESID 39 (D): H 8.476 8.476 8.481 -0.005 RESID 40 (T): N 111.201 111.201 114.689 -3.488 RESID 40 (T): HA 3.753 3.753 4.437 -0.684 RESID 40 (T): C 175.526 175.526 175.906 -0.380 RESID 40 (T): CA 60.300 60.300 61.319 -1.019 RESID 40 (T): CB 71.278 71.278 67.069 4.209 RESID 40 (T): H 8.132 8.132 8.262 -0.130 RESID 41 (V): N 125.014 125.014 118.615 6.399 RESID 41 (V): HA 3.831 3.831 3.874 -0.043 RESID 41 (V): C 174.100 174.100 175.929 -1.829 RESID 41 (V): CA 63.988 63.988 62.855 1.133 RESID 41 (V): CB 30.465 30.465 30.747 -0.282 RESID 41 (V): H 8.278 8.278 7.602 0.676 RESID 42 (T): N 121.970 121.970 114.513 7.457 RESID 42 (T): HA 4.603 4.603 4.090 0.513 RESID 42 (T): C 172.978 172.978 174.827 -1.849 RESID 42 (T): CA 60.166 60.166 62.415 -2.249 RESID 42 (T): CB 70.588 70.588 69.520 1.068 RESID 42 (T): H 7.849 7.849 7.672 0.177 RESID 43 (L): N 122.979 122.979 124.871 -1.892 RESID 43 (L): HA 5.041 5.041 4.376 0.665 RESID 43 (L): CA 55.072 55.072 54.718 0.354 RESID 43 (L): CB 42.661 42.661 40.233 2.428 RESID 43 (L): H 8.310 8.310 8.487 -0.177 RESID 44 (N): N 124.579 124.579 122.423 2.156 RESID 44 (N): HA 5.135 5.135 4.627 0.508 RESID 44 (N): C 175.736 175.736 176.045 -0.309 RESID 44 (N): CA 50.814 50.814 53.083 -2.269 RESID 44 (N): CB 40.280 40.280 39.432 0.848 RESID 44 (N): H 9.542 9.542 8.225 1.317 RESID 45 (E): N 118.210 118.210 119.159 -0.949 RESID 45 (E): HA 4.088 4.088 4.066 0.022 RESID 45 (E): C 179.010 179.010 178.551 0.459 RESID 45 (E): CA 60.349 60.349 59.515 0.834 RESID 45 (E): CB 28.908 28.908 29.461 -0.553 RESID 45 (E): H 8.752 8.752 8.916 -0.164 RESID 46 (T): N 116.430 116.430 117.486 -1.056 RESID 46 (T): HA 4.114 4.114 4.007 0.107 RESID 46 (T): C 176.994 176.994 176.518 0.476 RESID 46 (T): CA 66.260 66.260 67.026 -0.766 RESID 46 (T): CB 68.270 68.270 68.659 -0.389 RESID 46 (T): H 8.043 8.043 7.854 0.189 RESID 47 (D): N 124.380 124.380 122.943 1.437 RESID 47 (D): HA 4.344 4.344 4.430 -0.086 RESID 47 (D): C 178.914 178.914 178.483 0.431 RESID 47 (D): CA 58.630 58.630 57.953 0.677 RESID 47 (D): CB 42.350 42.350 40.832 1.518 RESID 47 (D): H 8.475 8.475 8.564 -0.089 RESID 48 (L): N 116.889 116.889 119.184 -2.295 RESID 48 (L): HA 4.118 4.118 4.145 -0.027 RESID 48 (L): C 175.839 175.839 179.184 -3.345 RESID 48 (L): CA 57.432 57.432 57.838 -0.406 RESID 48 (L): CB 41.430 41.430 41.895 -0.465 RESID 48 (L): H 8.082 8.082 8.279 -0.197 RESID 49 (T): N 112.550 112.550 115.463 -2.913 RESID 49 (T): HA 4.310 4.310 4.084 0.226 RESID 49 (T): C 177.306 177.306 176.454 0.852 RESID 49 (T): CA 64.520 64.520 66.232 -1.712 RESID 49 (T): CB 69.525 69.525 68.897 0.628 RESID 49 (T): H 7.743 7.743 8.059 -0.316 RESID 50 (Q): N 121.570 121.570 120.878 0.692 RESID 50 (Q): HA 4.344 4.344 4.173 0.171 RESID 50 (Q): C 178.308 178.308 178.426 -0.118 RESID 50 (Q): CA 58.630 58.630 58.423 0.207 RESID 50 (Q): CB 30.850 30.850 28.569 2.281 RESID 50 (Q): H 8.519 8.519 8.093 0.426 RESID 51 (I): N 120.320 120.320 120.808 -0.488 RESID 51 (I): HA 3.573 3.573 4.001 -0.428 RESID 51 (I): CA 69.155 69.155 66.290 2.865 RESID 51 (I): CB 35.659 35.659 35.621 0.038 RESID 51 (I): H 8.663 8.663 8.743 -0.080 RESID 52 (P): HA 4.301 4.301 4.317 -0.016 RESID 52 (P): C 179.686 179.686 178.680 1.006 RESID 52 (P): CA 66.190 66.190 65.363 0.827 RESID 52 (P): CB 31.270 31.270 31.361 -0.091 RESID 53 (K): N 116.520 116.520 118.460 -1.940 RESID 53 (K): HA 4.231 4.231 4.199 0.032 RESID 53 (K): C 179.475 179.475 179.063 0.412 RESID 53 (K): CA 59.017 59.017 58.700 0.317 RESID 53 (K): CB 31.796 31.796 31.844 -0.048 RESID 53 (K): H 7.016 7.016 7.501 -0.485 RESID 54 (V): N 125.220 125.220 116.010 9.210 RESID 54 (V): HA 3.022 3.022 4.070 -1.048 RESID 54 (V): C 177.692 177.692 177.788 -0.096 RESID 54 (V): CA 65.860 65.860 65.267 0.593 RESID 54 (V): CB 30.623 30.623 30.814 -0.191 RESID 54 (V): H 8.068 8.068 8.268 -0.200 RESID 55 (I): N 119.943 119.943 122.319 -2.376 RESID 55 (I): HA 3.641 3.641 4.122 -0.481 RESID 55 (I): C 177.515 177.515 177.946 -0.431 RESID 55 (I): CA 66.896 66.896 65.792 1.104 RESID 55 (I): CB 38.500 38.500 37.948 0.552 RESID 55 (I): H 7.589 7.589 7.555 0.034 RESID 56 (E): N 118.310 118.310 120.960 -2.650 RESID 56 (E): HA 4.010 4.010 3.985 0.025 RESID 56 (E): C 178.518 178.518 179.154 -0.636 RESID 56 (E): CA 59.603 59.603 60.014 -0.411 RESID 56 (E): CB 29.776 29.776 29.666 0.110 RESID 56 (E): H 7.794 7.794 8.390 -0.596 RESID 57 (Y): N 120.510 120.510 119.367 1.143 RESID 57 (Y): HA 4.239 4.239 4.262 -0.023 RESID 57 (Y): C 178.919 178.919 178.125 0.794 RESID 57 (Y): CA 61.600 61.600 61.255 0.345 RESID 57 (Y): CB 39.060 39.060 38.101 0.959 RESID 57 (Y): H 8.495 8.495 8.664 -0.169 RESID 58 (C): N 117.760 117.760 117.437 0.323 RESID 58 (C): HA 4.685 4.685 4.394 0.291 RESID 58 (C): C 177.217 177.217 176.505 0.712 RESID 58 (C): CA 52.020 52.020 61.282 -9.262 RESID 58 (C): CB 31.667 31.667 27.218 4.449 RESID 58 (C): H 8.672 8.672 7.740 0.932 RESID 59 (K): N 120.550 120.550 119.770 0.780 RESID 59 (K): HA 4.008 4.008 4.098 -0.090 RESID 59 (K): C 179.247 179.247 178.428 0.819 RESID 59 (K): CA 59.790 59.790 58.792 0.998 RESID 59 (K): CB 32.800 32.800 31.978 0.822 RESID 59 (K): H 8.481 8.481 8.472 0.009 RESID 60 (K): N 116.830 116.830 118.268 -1.438 RESID 60 (K): HA 4.166 4.166 4.186 -0.020 RESID 60 (K): C 176.432 176.432 176.839 -0.407 RESID 60 (K): CA 57.260 57.260 57.972 -0.712 RESID 60 (K): CB 33.760 33.760 32.907 0.853 RESID 60 (K): H 7.455 7.455 8.451 -0.996 RESID 61 (N): N 117.140 117.140 115.952 1.188 RESID 61 (N): HA 4.686 4.686 5.252 -0.566 RESID 61 (N): CA 51.300 51.300 51.133 0.168 RESID 61 (N): CB 40.208 40.208 38.705 1.504 RESID 61 (N): H 7.368 7.368 7.394 -0.026 RESID 62 (P): HA 4.227 4.227 4.317 -0.090 RESID 62 (P): C 177.511 177.511 177.326 0.185 RESID 62 (P): CA 65.430 65.430 65.135 0.295 RESID 62 (P): CB 31.800 31.800 32.068 -0.268 RESID 63 (Q): N 114.045 114.045 112.843 1.202 RESID 63 (Q): HA 4.450 4.450 4.155 0.295 RESID 63 (Q): C 177.766 177.766 175.727 2.039 RESID 63 (Q): CA 56.200 56.200 56.010 0.191 RESID 63 (Q): CB 28.200 28.200 28.070 0.130 RESID 63 (Q): H 8.578 8.578 8.363 0.215 RESID 64 (K): N 119.960 119.960 121.915 -1.955 RESID 64 (K): HA 4.452 4.452 4.183 0.269 RESID 64 (K): C 176.151 176.151 175.802 0.349 RESID 64 (K): CA 55.660 55.660 56.167 -0.507 RESID 64 (K): CB 33.500 33.500 32.973 0.527 RESID 64 (K): H 7.628 7.628 7.727 -0.099 RESID 65 (N): N 120.139 120.139 118.071 2.068 RESID 65 (N): HA 4.807 4.807 4.547 0.260 RESID 65 (N): CA 54.070 54.070 53.145 0.925 RESID 65 (N): CB 38.070 38.070 39.384 -1.314 RESID 65 (N): H 8.936 8.936 8.293 0.643 RESID 66 (L): N 129.960 129.960 125.256 4.704 RESID 66 (L): HA 4.165 4.165 3.526 0.639 RESID 66 (L): C 176.948 176.948 177.838 -0.890 RESID 66 (L): CA 59.220 59.220 57.006 2.214 RESID 66 (L): CB 42.830 42.830 42.014 0.816 RESID 66 (L): H 8.939 8.939 8.564 0.375 RESID 67 (Y): N 115.770 115.770 117.237 -1.467 RESID 67 (Y): HA 4.077 4.077 4.257 -0.180 RESID 67 (Y): C 178.731 178.731 178.090 0.641 RESID 67 (Y): CA 61.277 61.277 59.983 1.294 RESID 67 (Y): CB 36.768 36.768 38.174 -1.406 RESID 67 (Y): H 9.409 9.409 8.269 1.140 RESID 68 (T): N 112.470 112.470 116.445 -3.975 RESID 68 (T): HA 4.268 4.268 4.124 0.144 RESID 68 (T): C 176.104 176.104 176.686 -0.582 RESID 68 (T): CA 64.650 64.650 64.850 -0.200 RESID 68 (T): CB 70.268 70.268 68.362 1.906 RESID 68 (T): H 8.076 8.076 8.237 -0.161 RESID 69 (F): N 123.660 123.660 119.606 4.054 RESID 69 (F): HA 2.811 2.811 4.416 -1.605 RESID 69 (F): C 176.290 176.290 176.797 -0.507 RESID 69 (F): CA 61.510 61.510 57.636 3.874 RESID 69 (F): CB 39.610 39.610 37.815 1.796 RESID 69 (F): H 7.969 7.969 7.762 0.207 RESID 70 (K): N 113.530 113.530 120.378 -6.848 RESID 70 (K): HA 3.757 3.757 3.992 -0.235 RESID 70 (K): C 176.269 176.269 178.561 -2.292 RESID 70 (K): CA 57.840 57.840 58.375 -0.535 RESID 70 (K): CB 32.520 32.520 32.497 0.023 RESID 70 (K): H 6.957 6.957 7.894 -0.937 RESID 71 (N): N 117.360 117.360 117.967 -0.607 RESID 71 (N): HA 4.652 4.652 4.505 0.147 RESID 71 (N): C 175.155 175.155 176.819 -1.664 RESID 71 (N): CA 53.273 53.273 55.307 -2.034 RESID 71 (N): CB 38.870 38.870 38.557 0.312 RESID 71 (N): H 7.488 7.488 8.127 -0.639 RESID 72 (Q): N 119.610 119.610 117.057 2.553 RESID 72 (Q): HA 4.202 4.202 4.202 0.000 RESID 72 (Q): C 179.467 179.467 176.028 3.439 RESID 72 (Q): CA 56.160 56.160 56.599 -0.439 RESID 72 (Q): CB 29.460 29.460 28.907 0.553 RESID 72 (Q): H 7.611 7.611 8.224 -0.613 RESID 73 (A): N 125.130 125.130 123.739 1.391 RESID 73 (A): HA 4.198 4.198 4.681 -0.483 RESID 73 (A): C 177.907 177.907 177.279 0.628 RESID 73 (A): CA 52.761 52.761 50.319 2.442 RESID 73 (A): CB 19.028 19.028 19.232 -0.204 RESID 73 (A): H 8.072 8.072 7.331 0.741 RESID 74 (S): N 115.100 115.100 121.608 -6.508 RESID 74 (S): HA 4.344 4.344 4.071 0.273 RESID 74 (S): C 174.562 174.562 174.314 0.248 RESID 74 (S): CA 58.640 58.640 59.768 -1.128 RESID 74 (S): CB 63.660 63.660 63.350 0.310 RESID 74 (S): H 8.114 8.114 8.796 -0.682 RESID 75 (N): N 120.950 120.950 118.614 2.336 RESID 75 (N): HA 4.698 4.698 4.466 0.232 RESID 75 (N): C 174.790 174.790 175.108 -0.318 RESID 75 (N): CA 53.340 53.340 54.176 -0.836 RESID 75 (N): CB 38.980 38.980 38.021 0.959 RESID 75 (N): H 8.283 8.283 7.968 0.315 RESID 76 (D): N 120.550 120.550 120.110 0.440 RESID 76 (D): HA 4.603 4.603 4.518 0.085 RESID 76 (D): C 175.588 175.588 176.735 -1.147 RESID 76 (D): CA 53.940 53.940 55.972 -2.032 RESID 76 (D): CB 40.510 40.510 41.400 -0.890 RESID 76 (D): H 8.201 8.201 8.626 -0.425 RESID 77 (L): N 123.780 123.780 117.364 6.416 RESID 77 (L): HA 4.600 4.600 4.475 0.125 RESID 77 (L): CA 52.980 52.980 51.688 1.292 RESID 77 (L): CB 41.850 41.850 40.347 1.503 RESID 77 (L): H 8.021 8.021 7.606 0.415 RESID 78 (P): HA 4.417 4.417 4.501 -0.084 RESID 78 (P): C 176.058 176.058 176.562 -0.504 RESID 78 (P): CA 63.260 63.260 62.321 0.939 RESID 78 (P): CB 31.956 31.956 32.316 -0.360 N HA C CA CB H RESID 3 (E): -2.242 -0.233 1.267 0.675 -1.140 0.068 RESID 4 (S): 1.067 0.102 1.344 -0.133 1.514 0.257 RESID 5 (A): 1.664 0.109 0.622 1.021 -0.569 0.589 RESID 6 (K): 1.476 1.083 1.628 0.676 0.425 -0.178 RESID 7 (D): 1.076 -0.095 0.577 1.221 -0.639 0.202 RESID 8 (M): 0.265 0.224 1.360 -0.143 2.172 0.391 RESID 9 (T): -0.795 0.337 0.822 -0.927 1.964 1.620 RESID 10 (C): -5.261 0.364 0.375 -5.351 6.624 0.910 RESID 11 (Q): 1.641 -0.239 -0.394 0.175 0.554 0.284 RESID 12 (E): -2.278 -0.175 0.826 1.706 1.918 0.150 RESID 13 (F): -2.799 0.025 -1.623 -0.194 -0.066 -0.451 RESID 14 (I): 0.269 0.022 1.200 -0.243 -0.451 0.105 RESID 15 (D): 1.263 0.022 -1.722 0.602 -1.748 -0.112 RESID 16 (L): 3.443 -0.281 0.560 -0.055 0.659 -0.138 RESID 17 (N): 0.156 -0.168 ----- 0.869 1.016 -1.128 RESID 18 (P): ----- 0.050 1.192 0.408 0.708 ----- RESID 19 (K): -2.091 -0.130 -2.026 -0.557 2.979 -0.387 RESID 20 (A): -5.266 -0.121 -1.860 -2.205 3.571 0.615 RESID 21 (M): -1.433 -0.441 -0.198 1.390 0.562 -1.338 RESID 22 (T): -1.029 -0.171 ----- 0.934 -1.248 0.881 RESID 23 (P): ----- -0.743 0.080 -0.321 0.027 ----- RESID 24 (V): -2.952 -0.364 0.105 2.874 0.593 -0.090 RESID 25 (A): 0.162 -0.418 -0.557 0.559 0.298 0.271 RESID 26 (W): -2.031 -0.886 0.093 4.037 -0.544 1.136 RESID 27 (W): -2.626 0.816 0.085 1.666 0.763 -0.616 RESID 28 (M): 0.410 -0.132 0.466 0.567 -2.146 -0.042 RESID 29 (L): 2.091 -0.406 2.508 1.472 1.269 0.374 RESID 30 (H): 0.770 -0.551 0.668 -0.305 -4.191 0.250 RESID 31 (E): 6.996 0.669 0.142 -0.764 -1.770 0.580 RESID 32 (E): -4.387 -0.904 -1.000 1.431 -1.395 1.017 RESID 33 (T): -5.092 0.440 -0.603 -1.975 2.272 0.105 RESID 34 (V): -4.194 -0.076 -2.941 0.283 -0.023 -0.007 RESID 35 (Y): 3.713 0.077 ----- -0.397 0.163 0.003 RESID 36 (K): 6.416 -0.067 ----- -0.024 -2.389 0.295 RESID 37 (G): -1.204 ----- 0.263 0.684 ----- -1.999 RESID 38 (G): 2.570 ----- 1.812 -0.261 ----- 0.545 RESID 39 (D): 3.120 0.111 1.116 1.099 0.449 -0.005 RESID 40 (T): -3.488 -0.684 -0.380 -1.019 4.209 -0.130 RESID 41 (V): 6.399 -0.043 -1.829 1.133 -0.282 0.676 RESID 42 (T): 7.457 0.513 -1.849 -2.249 1.068 0.177 RESID 43 (L): -1.892 0.665 ----- 0.354 2.428 -0.177 RESID 44 (N): 2.156 0.508 -0.309 -2.269 0.848 1.317 RESID 45 (E): -0.949 0.022 0.459 0.834 -0.553 -0.164 RESID 46 (T): -1.056 0.107 0.476 -0.766 -0.389 0.189 RESID 47 (D): 1.437 -0.086 0.431 0.677 1.518 -0.089 RESID 48 (L): -2.295 -0.027 -3.345 -0.406 -0.465 -0.197 RESID 49 (T): -2.913 0.226 0.852 -1.712 0.628 -0.316 RESID 50 (Q): 0.692 0.171 -0.118 0.207 2.281 0.426 RESID 51 (I): -0.488 -0.428 ----- 2.865 0.038 -0.080 RESID 52 (P): ----- -0.016 1.006 0.827 -0.091 ----- RESID 53 (K): -1.940 0.032 0.412 0.317 -0.048 -0.485 RESID 54 (V): 9.210 -1.048 -0.096 0.593 -0.191 -0.200 RESID 55 (I): -2.376 -0.481 -0.431 1.104 0.552 0.034 RESID 56 (E): -2.650 0.025 -0.636 -0.411 0.110 -0.596 RESID 57 (Y): 1.143 -0.023 0.794 0.345 0.959 -0.169 RESID 58 (C): 0.323 0.291 0.712 -9.262 4.449 0.932 RESID 59 (K): 0.780 -0.090 0.819 0.998 0.822 0.009 RESID 60 (K): -1.438 -0.020 -0.407 -0.712 0.853 -0.996 RESID 61 (N): 1.188 -0.566 ----- 0.168 1.504 -0.026 RESID 62 (P): ----- -0.090 0.185 0.295 -0.268 ----- RESID 63 (Q): 1.202 0.295 2.039 0.191 0.130 0.215 RESID 64 (K): -1.955 0.269 0.349 -0.507 0.527 -0.099 RESID 65 (N): 2.068 0.260 ----- 0.925 -1.314 0.643 RESID 66 (L): 4.704 0.639 -0.890 2.214 0.816 0.375 RESID 67 (Y): -1.467 -0.180 0.641 1.294 -1.406 1.140 RESID 68 (T): -3.975 0.144 -0.582 -0.200 1.906 -0.161 RESID 69 (F): 4.054 -1.605 -0.507 3.874 1.796 0.207 RESID 70 (K): -6.848 -0.235 -2.292 -0.535 0.023 -0.937 RESID 71 (N): -0.607 0.147 -1.664 -2.034 0.312 -0.639 RESID 72 (Q): 2.553 0.000 3.439 -0.439 0.553 -0.613 RESID 73 (A): 1.391 -0.483 0.628 2.442 -0.204 0.741 RESID 74 (S): -6.508 0.273 0.248 -1.128 0.310 -0.682 RESID 75 (N): 2.336 0.232 -0.318 -0.836 0.959 0.315 RESID 76 (D): 0.440 0.085 -1.147 -2.032 -0.890 -0.425 RESID 77 (L): 6.416 0.125 ----- 1.292 1.503 0.415 RESID 78 (P): ----- -0.084 -0.504 0.939 -0.360 ----- DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 72 Average Difference: -0.062 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 79 Average Difference: 0.037 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 68 Average Difference: -0.049 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.773 ppm Count: 77 Average Difference: -0.109 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 1.668 ppm Count: 75 Average Difference: -0.469 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 72 Average Difference: -0.063 +/- 0.612 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 118.306 0.134 RESID 2 (N): HA 4.660 4.660 4.661 -0.001 RESID 2 (N): C 174.884 174.884 175.439 -0.555 RESID 2 (N): CA 53.730 53.730 53.211 0.519 RESID 2 (N): CB 38.500 38.500 38.692 -0.192 RESID 2 (N): H 8.869 8.869 8.378 0.491 RESID 3 (E): N 121.390 121.390 119.502 1.888 RESID 3 (E): HA 4.416 4.416 4.214 0.202 RESID 3 (E): C 175.916 175.916 176.475 -0.559 RESID 3 (E): CA 56.300 56.300 57.413 -1.113 RESID 3 (E): CB 29.810 29.810 29.654 0.156 RESID 3 (E): H 8.560 8.560 8.496 0.064 RESID 4 (S): N 118.190 118.190 113.480 4.710 RESID 4 (S): HA 4.716 4.716 4.294 0.422 RESID 4 (S): C 175.686 175.686 174.335 1.351 RESID 4 (S): CA 57.890 57.890 57.647 0.243 RESID 4 (S): CB 65.080 65.080 62.566 2.514 RESID 4 (S): H 8.802 8.802 7.974 0.828 RESID 5 (A): N 128.990 128.990 129.452 -0.462 RESID 5 (A): HA 4.142 4.142 4.128 0.014 RESID 5 (A): C 179.112 179.112 178.605 0.507 RESID 5 (A): CA 55.880 55.880 54.471 1.409 RESID 5 (A): CB 18.110 18.110 19.044 -0.934 RESID 5 (A): H 8.992 8.992 8.777 0.215 RESID 6 (K): N 114.810 114.810 114.779 0.031 RESID 6 (K): HA 3.221 3.221 3.322 -0.101 RESID 6 (K): C 177.448 177.448 176.117 1.331 RESID 6 (K): CA 57.740 57.740 57.550 0.191 RESID 6 (K): CB 31.830 31.830 31.215 0.615 RESID 6 (K): H 7.776 7.776 8.033 -0.257 RESID 7 (D): N 119.190 119.190 119.069 0.121 RESID 7 (D): HA 4.748 4.748 4.817 -0.069 RESID 7 (D): C 176.254 176.254 175.479 0.775 RESID 7 (D): CA 53.800 53.800 53.667 0.133 RESID 7 (D): CB 41.560 41.560 40.934 0.626 RESID 7 (D): H 7.744 7.744 7.527 0.217 RESID 8 (M): N 122.540 122.540 121.941 0.599 RESID 8 (M): HA 4.502 4.502 4.483 0.019 RESID 8 (M): C 176.932 176.932 175.960 0.972 RESID 8 (M): CA 56.390 56.390 56.704 -0.314 RESID 8 (M): CB 35.300 35.300 33.556 1.744 RESID 8 (M): H 7.925 7.925 7.366 0.559 RESID 9 (T): N 121.410 121.410 121.662 -0.252 RESID 9 (T): HA 4.794 4.794 4.393 0.401 RESID 9 (T): C 176.198 176.198 175.280 0.918 RESID 9 (T): CA 61.960 61.960 62.729 -0.769 RESID 9 (T): CB 72.200 72.200 70.302 1.898 RESID 9 (T): H 9.927 9.927 8.213 1.714 RESID 10 (C): N 121.150 121.150 126.067 -4.917 RESID 10 (C): HA 4.685 4.685 4.316 0.369 RESID 10 (C): C 177.324 177.324 176.882 0.442 RESID 10 (C): CA 56.970 56.970 62.314 -5.344 RESID 10 (C): CB 32.440 32.440 25.796 6.644 RESID 10 (C): H 9.765 9.765 8.735 1.030 RESID 11 (Q): N 121.360 121.360 119.770 1.590 RESID 11 (Q): HA 3.894 3.894 4.113 -0.219 RESID 11 (Q): C 176.902 176.902 177.516 -0.614 RESID 11 (Q): CA 58.680 58.680 58.435 0.245 RESID 11 (Q): CB 28.900 28.900 28.216 0.684 RESID 11 (Q): H 8.583 8.583 8.247 0.336 RESID 12 (E): N 117.090 117.090 119.309 -2.219 RESID 12 (E): HA 3.983 3.983 4.158 -0.175 RESID 12 (E): C 179.763 179.763 178.878 0.885 RESID 12 (E): CA 59.528 59.528 57.648 1.880 RESID 12 (E): CB 31.830 31.830 29.902 1.928 RESID 12 (E): H 7.867 7.867 7.695 0.172 RESID 13 (F): N 119.630 119.630 122.346 -2.716 RESID 13 (F): HA 4.269 4.269 4.247 0.022 RESID 13 (F): C 176.432 176.432 177.929 -1.497 RESID 13 (F): CA 61.150 61.150 61.370 -0.220 RESID 13 (F): CB 39.520 39.520 39.592 -0.072 RESID 13 (F): H 8.182 8.182 8.489 -0.307 RESID 14 (I): N 114.180 114.180 113.963 0.217 RESID 14 (I): HA 3.761 3.761 3.804 -0.043 RESID 14 (I): C 177.089 177.089 175.819 1.270 RESID 14 (I): CA 63.030 63.030 62.976 0.054 RESID 14 (I): CB 36.740 36.740 37.076 -0.336 RESID 14 (I): H 8.191 8.191 7.906 0.285 RESID 15 (D): N 120.260 120.260 119.262 0.998 RESID 15 (D): HA 4.716 4.716 4.667 0.049 RESID 15 (D): C 174.697 174.697 176.551 -1.854 RESID 15 (D): CA 54.080 54.080 53.647 0.433 RESID 15 (D): CB 40.810 40.810 42.760 -1.950 RESID 15 (D): H 7.478 7.478 7.596 -0.118 RESID 16 (L): N 122.985 122.985 119.345 3.640 RESID 16 (L): HA 4.067 4.067 4.304 -0.237 RESID 16 (L): C 176.710 176.710 176.217 0.493 RESID 16 (L): CA 55.028 55.028 55.089 -0.061 RESID 16 (L): CB 43.370 43.370 42.577 0.793 RESID 16 (L): H 7.226 7.226 7.282 -0.056 RESID 17 (N): N 119.620 119.620 118.896 0.724 RESID 17 (N): HA 4.634 4.634 4.789 -0.155 RESID 17 (N): CA 52.048 52.048 51.219 0.829 RESID 17 (N): CB 39.480 39.480 38.537 0.943 RESID 17 (N): H 7.265 7.265 8.379 -1.114 RESID 18 (P): HA 4.137 4.137 4.161 -0.024 RESID 18 (P): C 179.247 179.247 177.780 1.467 RESID 18 (P): CA 65.370 65.370 64.627 0.743 RESID 18 (P): CB 32.610 32.610 31.854 0.756 RESID 19 (K): N 116.450 116.450 119.149 -2.699 RESID 19 (K): HA 3.856 3.856 4.017 -0.161 RESID 19 (K): C 176.995 176.995 178.911 -1.916 RESID 19 (K): CA 59.080 59.080 59.677 -0.597 RESID 19 (K): CB 34.940 34.940 32.008 2.932 RESID 19 (K): H 8.445 8.445 8.838 -0.393 RESID 20 (A): N 116.170 116.170 121.631 -5.461 RESID 20 (A): HA 4.255 4.255 4.363 -0.108 RESID 20 (A): C 177.511 177.511 179.600 -2.089 RESID 20 (A): CA 51.640 51.640 54.086 -2.446 RESID 20 (A): CB 21.660 21.660 17.944 3.716 RESID 20 (A): H 8.400 8.400 7.808 0.592 RESID 21 (M): N 117.850 117.850 118.522 -0.672 RESID 21 (M): HA 3.645 3.645 4.014 -0.369 RESID 21 (M): C 177.511 177.511 178.213 -0.702 RESID 21 (M): CA 61.418 61.418 59.911 1.507 RESID 21 (M): CB 33.220 33.220 32.378 0.842 RESID 21 (M): H 7.206 7.206 8.263 -1.057 RESID 22 (T): N 114.690 114.690 115.878 -1.188 RESID 22 (T): HA 4.115 4.115 4.308 -0.193 RESID 22 (T): CA 69.550 69.550 68.728 0.822 RESID 22 (T): CB 65.700 65.700 66.988 -1.288 RESID 22 (T): H 8.695 8.695 7.756 0.939 RESID 23 (P): HA 3.550 3.550 4.421 -0.871 RESID 23 (P): C 178.637 178.637 178.977 -0.340 RESID 23 (P): CA 65.770 65.770 66.008 -0.238 RESID 23 (P): CB 31.182 31.182 31.256 -0.074 RESID 24 (V): N 115.820 115.820 120.201 -4.381 RESID 24 (V): HA 3.675 3.675 3.947 -0.272 RESID 24 (V): C 177.464 177.464 178.325 -0.861 RESID 24 (V): CA 67.490 67.490 66.863 0.627 RESID 24 (V): CB 31.970 31.970 31.511 0.459 RESID 24 (V): H 7.441 7.441 7.827 -0.386 RESID 25 (A): N 122.670 122.670 121.778 0.892 RESID 25 (A): HA 3.783 3.783 4.162 -0.379 RESID 25 (A): C 178.497 178.497 179.474 -0.977 RESID 25 (A): CA 55.620 55.620 54.864 0.756 RESID 25 (A): CB 18.852 18.852 18.650 0.202 RESID 25 (A): H 8.805 8.805 8.435 0.370 RESID 26 (W): N 118.270 118.270 121.351 -3.081 RESID 26 (W): HA 3.709 3.709 4.556 -0.847 RESID 26 (W): C 178.309 178.309 177.395 0.914 RESID 26 (W): CA 63.940 63.940 60.559 3.381 RESID 26 (W): CB 29.740 29.740 29.993 -0.253 RESID 26 (W): H 9.181 9.181 8.429 0.752 RESID 27 (W): N 119.740 119.740 121.075 -1.335 RESID 27 (W): HA 4.118 4.118 3.139 0.979 RESID 27 (W): C 177.511 177.511 178.045 -0.534 RESID 27 (W): CA 60.588 60.588 59.173 1.415 RESID 27 (W): CB 30.021 30.021 29.354 0.667 RESID 27 (W): H 8.527 8.527 8.866 -0.339 RESID 28 (M): N 119.130 119.130 117.969 1.161 RESID 28 (M): HA 3.618 3.618 3.165 0.453 RESID 28 (M): C 177.587 177.587 177.030 0.557 RESID 28 (M): CA 58.540 58.540 58.619 -0.079 RESID 28 (M): CB 29.392 29.392 31.899 -2.507 RESID 28 (M): H 7.756 7.756 7.951 -0.195 RESID 29 (L): N 117.820 117.820 118.380 -0.560 RESID 29 (L): HA 3.559 3.559 4.041 -0.482 RESID 29 (L): C 179.417 179.417 177.773 1.644 RESID 29 (L): CA 57.043 57.043 56.685 0.358 RESID 29 (L): CB 42.676 42.676 42.120 0.556 RESID 29 (L): H 7.838 7.838 7.496 0.342 RESID 30 (H): N 113.790 113.790 115.161 -1.371 RESID 30 (H): HA 4.059 4.059 4.534 -0.475 RESID 30 (H): C 176.289 176.289 174.242 2.047 RESID 30 (H): CA 56.030 56.030 55.357 0.673 RESID 30 (H): CB 29.216 29.216 32.864 -3.648 RESID 30 (H): H 7.757 7.757 7.951 -0.194 RESID 31 (E): N 125.870 125.870 115.415 10.455 RESID 31 (E): HA 4.450 4.450 3.796 0.654 RESID 31 (E): C 176.775 176.775 175.345 1.430 RESID 31 (E): CA 56.160 56.160 57.096 -0.936 RESID 31 (E): CB 28.386 28.386 29.619 -1.233 RESID 31 (E): H 8.916 8.916 7.900 1.016 RESID 32 (E): N 116.185 116.185 117.826 -1.641 RESID 32 (E): HA 3.563 3.563 4.544 -0.981 RESID 32 (E): C 174.994 174.994 177.741 -2.747 RESID 32 (E): CA 58.090 58.090 57.539 0.551 RESID 32 (E): CB 26.783 26.783 29.537 -2.754 RESID 32 (E): H 9.330 9.330 8.573 0.757 RESID 33 (T): N 110.202 110.202 113.355 -3.153 RESID 33 (T): HA 4.696 4.696 4.083 0.613 RESID 33 (T): C 173.529 173.529 174.250 -0.721 RESID 33 (T): CA 60.129 60.129 62.145 -2.016 RESID 33 (T): CB 71.864 71.864 67.740 4.123 RESID 33 (T): H 7.620 7.620 7.937 -0.317 RESID 34 (V): N 121.967 121.967 119.564 2.403 RESID 34 (V): HA 4.139 4.139 3.457 0.682 RESID 34 (V): C 172.579 172.579 175.057 -2.478 RESID 34 (V): CA 63.032 63.032 63.133 -0.101 RESID 34 (V): CB 32.594 32.594 31.408 1.186 RESID 34 (V): H 8.308 8.308 7.417 0.891 RESID 35 (Y): N 129.550 129.550 124.728 4.822 RESID 35 (Y): HA 4.562 4.562 4.274 0.288 RESID 35 (Y): CA 58.660 58.660 57.333 1.327 RESID 35 (Y): CB 39.520 39.520 38.563 0.957 RESID 35 (Y): H 8.610 8.610 8.282 0.328 RESID 36 (K): N 129.360 129.360 120.075 9.285 RESID 36 (K): HA 4.411 4.411 4.342 0.069 RESID 36 (K): CA 55.626 55.626 56.341 -0.715 RESID 36 (K): CB 32.790 32.790 32.950 -0.160 RESID 36 (K): H 8.509 8.509 8.655 -0.146 RESID 37 (G): N 109.150 109.150 105.801 3.349 RESID 37 (G): C 174.428 174.428 174.483 -0.055 RESID 37 (G): CA 46.427 46.427 45.291 1.135 RESID 37 (G): H 6.819 6.819 8.047 -1.228 RESID 38 (G): N 110.780 110.780 109.382 1.398 RESID 38 (G): C 174.108 174.108 173.230 0.878 RESID 38 (G): CA 44.972 44.972 44.540 0.432 RESID 38 (G): H 8.365 8.365 8.076 0.289 RESID 39 (D): N 120.800 120.800 116.088 4.712 RESID 39 (D): HA 4.789 4.789 4.914 -0.125 RESID 39 (D): C 177.820 177.820 177.150 0.670 RESID 39 (D): CA 55.340 55.340 54.048 1.292 RESID 39 (D): CB 41.150 41.150 40.913 0.237 RESID 39 (D): H 8.476 8.476 8.390 0.086 RESID 40 (T): N 111.201 111.201 119.366 -8.165 RESID 40 (T): HA 3.753 3.753 4.475 -0.722 RESID 40 (T): C 175.526 175.526 175.559 -0.033 RESID 40 (T): CA 60.300 60.300 62.869 -2.569 RESID 40 (T): CB 71.278 71.278 66.792 4.486 RESID 40 (T): H 8.132 8.132 8.234 -0.102 RESID 41 (V): N 125.014 125.014 117.546 7.468 RESID 41 (V): HA 3.831 3.831 4.480 -0.649 RESID 41 (V): C 174.100 174.100 175.891 -1.791 RESID 41 (V): CA 63.988 63.988 63.540 0.448 RESID 41 (V): CB 30.465 30.465 31.884 -1.419 RESID 41 (V): H 8.278 8.278 8.120 0.158 RESID 42 (T): N 121.970 121.970 115.185 6.785 RESID 42 (T): HA 4.603 4.603 4.213 0.390 RESID 42 (T): C 172.978 172.978 174.767 -1.789 RESID 42 (T): CA 60.166 60.166 63.078 -2.912 RESID 42 (T): CB 70.588 70.588 69.814 0.774 RESID 42 (T): H 7.849 7.849 7.791 0.058 RESID 43 (L): N 122.979 122.979 127.770 -4.791 RESID 43 (L): HA 5.041 5.041 4.362 0.679 RESID 43 (L): CA 55.072 55.072 54.279 0.793 RESID 43 (L): CB 42.661 42.661 40.782 1.879 RESID 43 (L): H 8.310 8.310 8.432 -0.122 RESID 44 (N): N 124.579 124.579 123.477 1.102 RESID 44 (N): HA 5.135 5.135 4.577 0.558 RESID 44 (N): C 175.736 175.736 176.045 -0.309 RESID 44 (N): CA 50.814 50.814 53.059 -2.245 RESID 44 (N): CB 40.280 40.280 39.273 1.007 RESID 44 (N): H 9.542 9.542 8.018 1.524 RESID 45 (E): N 118.210 118.210 119.097 -0.887 RESID 45 (E): HA 4.088 4.088 4.016 0.072 RESID 45 (E): C 179.010 179.010 178.555 0.455 RESID 45 (E): CA 60.349 60.349 59.614 0.735 RESID 45 (E): CB 28.908 28.908 29.453 -0.545 RESID 45 (E): H 8.752 8.752 8.852 -0.100 RESID 46 (T): N 116.430 116.430 117.012 -0.582 RESID 46 (T): HA 4.114 4.114 3.950 0.164 RESID 46 (T): C 176.994 176.994 176.105 0.889 RESID 46 (T): CA 66.260 66.260 67.069 -0.809 RESID 46 (T): CB 68.270 68.270 68.525 -0.255 RESID 46 (T): H 8.043 8.043 7.760 0.283 RESID 47 (D): N 124.380 124.380 122.795 1.585 RESID 47 (D): HA 4.344 4.344 4.396 -0.052 RESID 47 (D): C 178.914 178.914 178.609 0.305 RESID 47 (D): CA 58.630 58.630 57.923 0.707 RESID 47 (D): CB 42.350 42.350 40.855 1.495 RESID 47 (D): H 8.475 8.475 8.287 0.188 RESID 48 (L): N 116.889 116.889 119.040 -2.151 RESID 48 (L): HA 4.118 4.118 4.115 0.003 RESID 48 (L): C 175.839 175.839 179.041 -3.202 RESID 48 (L): CA 57.432 57.432 57.778 -0.346 RESID 48 (L): CB 41.430 41.430 41.881 -0.451 RESID 48 (L): H 8.082 8.082 8.354 -0.272 RESID 49 (T): N 112.550 112.550 114.834 -2.284 RESID 49 (T): HA 4.310 4.310 4.203 0.107 RESID 49 (T): C 177.306 177.306 176.372 0.934 RESID 49 (T): CA 64.520 64.520 66.072 -1.552 RESID 49 (T): CB 69.525 69.525 68.781 0.744 RESID 49 (T): H 7.743 7.743 7.866 -0.123 RESID 50 (Q): N 121.570 121.570 120.750 0.820 RESID 50 (Q): HA 4.344 4.344 4.316 0.028 RESID 50 (Q): C 178.308 178.308 178.192 0.116 RESID 50 (Q): CA 58.630 58.630 57.353 1.277 RESID 50 (Q): CB 30.850 30.850 28.536 2.314 RESID 50 (Q): H 8.519 8.519 7.889 0.630 RESID 51 (I): N 120.320 120.320 121.720 -1.400 RESID 51 (I): HA 3.573 3.573 3.936 -0.363 RESID 51 (I): CA 69.155 69.155 66.587 2.568 RESID 51 (I): CB 35.659 35.659 35.414 0.245 RESID 51 (I): H 8.663 8.663 8.893 -0.230 RESID 52 (P): HA 4.301 4.301 4.350 -0.049 RESID 52 (P): C 179.686 179.686 178.833 0.853 RESID 52 (P): CA 66.190 66.190 65.780 0.410 RESID 52 (P): CB 31.270 31.270 31.045 0.225 RESID 53 (K): N 116.520 116.520 117.968 -1.448 RESID 53 (K): HA 4.231 4.231 4.143 0.088 RESID 53 (K): C 179.475 179.475 179.287 0.188 RESID 53 (K): CA 59.017 59.017 58.372 0.645 RESID 53 (K): CB 31.796 31.796 31.632 0.164 RESID 53 (K): H 7.016 7.016 7.579 -0.563 RESID 54 (V): N 125.220 125.220 116.407 8.813 RESID 54 (V): HA 3.022 3.022 3.843 -0.821 RESID 54 (V): C 177.692 177.692 177.682 0.010 RESID 54 (V): CA 65.860 65.860 65.674 0.186 RESID 54 (V): CB 30.623 30.623 31.261 -0.638 RESID 54 (V): H 8.068 8.068 8.203 -0.135 RESID 55 (I): N 119.943 119.943 121.922 -1.979 RESID 55 (I): HA 3.641 3.641 3.975 -0.334 RESID 55 (I): C 177.515 177.515 178.031 -0.516 RESID 55 (I): CA 66.896 66.896 65.925 0.971 RESID 55 (I): CB 38.500 38.500 37.755 0.745 RESID 55 (I): H 7.589 7.589 7.296 0.293 RESID 56 (E): N 118.310 118.310 120.445 -2.135 RESID 56 (E): HA 4.010 4.010 4.003 0.007 RESID 56 (E): C 178.518 178.518 179.188 -0.670 RESID 56 (E): CA 59.603 59.603 59.809 -0.205 RESID 56 (E): CB 29.776 29.776 29.605 0.171 RESID 56 (E): H 7.794 7.794 8.247 -0.453 RESID 57 (Y): N 120.510 120.510 119.944 0.566 RESID 57 (Y): HA 4.239 4.239 4.277 -0.038 RESID 57 (Y): C 178.919 178.919 178.045 0.874 RESID 57 (Y): CA 61.600 61.600 59.590 2.010 RESID 57 (Y): CB 39.060 39.060 37.804 1.256 RESID 57 (Y): H 8.495 8.495 8.576 -0.081 RESID 58 (C): N 117.760 117.760 117.981 -0.221 RESID 58 (C): HA 4.685 4.685 4.340 0.345 RESID 58 (C): C 177.217 177.217 176.595 0.622 RESID 58 (C): CA 52.020 52.020 61.863 -9.843 RESID 58 (C): CB 31.667 31.667 26.959 4.708 RESID 58 (C): H 8.672 8.672 7.944 0.728 RESID 59 (K): N 120.550 120.550 120.324 0.226 RESID 59 (K): HA 4.008 4.008 4.159 -0.151 RESID 59 (K): C 179.247 179.247 178.439 0.808 RESID 59 (K): CA 59.790 59.790 58.755 1.035 RESID 59 (K): CB 32.800 32.800 32.227 0.573 RESID 59 (K): H 8.481 8.481 8.264 0.217 RESID 60 (K): N 116.830 116.830 118.033 -1.203 RESID 60 (K): HA 4.166 4.166 4.297 -0.131 RESID 60 (K): C 176.432 176.432 177.382 -0.950 RESID 60 (K): CA 57.260 57.260 57.795 -0.535 RESID 60 (K): CB 33.760 33.760 33.448 0.312 RESID 60 (K): H 7.455 7.455 8.328 -0.873 RESID 61 (N): N 117.140 117.140 119.436 -2.296 RESID 61 (N): HA 4.686 4.686 5.414 -0.728 RESID 61 (N): CA 51.300 51.300 50.957 0.343 RESID 61 (N): CB 40.208 40.208 40.204 0.004 RESID 61 (N): H 7.368 7.368 8.241 -0.873 RESID 62 (P): HA 4.227 4.227 4.545 -0.318 RESID 62 (P): C 177.511 177.511 177.856 -0.345 RESID 62 (P): CA 65.430 65.430 64.918 0.512 RESID 62 (P): CB 31.800 31.800 32.261 -0.461 RESID 63 (Q): N 114.045 114.045 114.816 -0.771 RESID 63 (Q): HA 4.450 4.450 4.260 0.190 RESID 63 (Q): C 177.766 177.766 176.426 1.340 RESID 63 (Q): CA 56.200 56.200 56.798 -0.598 RESID 63 (Q): CB 28.200 28.200 28.265 -0.065 RESID 63 (Q): H 8.578 8.578 8.337 0.241 RESID 64 (K): N 119.960 119.960 120.475 -0.515 RESID 64 (K): HA 4.452 4.452 4.130 0.322 RESID 64 (K): C 176.151 176.151 175.509 0.642 RESID 64 (K): CA 55.660 55.660 55.513 0.147 RESID 64 (K): CB 33.500 33.500 33.025 0.475 RESID 64 (K): H 7.628 7.628 7.573 0.055 RESID 65 (N): N 120.139 120.139 118.745 1.394 RESID 65 (N): HA 4.807 4.807 4.617 0.190 RESID 65 (N): CA 54.070 54.070 52.860 1.210 RESID 65 (N): CB 38.070 38.070 39.537 -1.467 RESID 65 (N): H 8.936 8.936 8.452 0.484 RESID 66 (L): N 129.960 129.960 129.222 0.738 RESID 66 (L): HA 4.165 4.165 3.477 0.688 RESID 66 (L): C 176.948 176.948 177.655 -0.707 RESID 66 (L): CA 59.220 59.220 57.835 1.385 RESID 66 (L): CB 42.830 42.830 42.038 0.792 RESID 66 (L): H 8.939 8.939 8.712 0.227 RESID 67 (Y): N 115.770 115.770 115.726 0.044 RESID 67 (Y): HA 4.077 4.077 4.219 -0.142 RESID 67 (Y): C 178.731 178.731 178.044 0.687 RESID 67 (Y): CA 61.277 61.277 58.854 2.423 RESID 67 (Y): CB 36.768 36.768 37.521 -0.753 RESID 67 (Y): H 9.409 9.409 8.200 1.209 RESID 68 (T): N 112.470 112.470 116.606 -4.136 RESID 68 (T): HA 4.268 4.268 3.993 0.275 RESID 68 (T): C 176.104 176.104 176.805 -0.701 RESID 68 (T): CA 64.650 64.650 66.176 -1.526 RESID 68 (T): CB 70.268 70.268 68.290 1.978 RESID 68 (T): H 8.076 8.076 8.290 -0.214 RESID 69 (F): N 123.660 123.660 120.421 3.239 RESID 69 (F): HA 2.811 2.811 4.520 -1.709 RESID 69 (F): C 176.290 176.290 176.541 -0.251 RESID 69 (F): CA 61.510 61.510 57.108 4.402 RESID 69 (F): CB 39.610 39.610 37.355 2.255 RESID 69 (F): H 7.969 7.969 8.011 -0.042 RESID 70 (K): N 113.530 113.530 119.481 -5.951 RESID 70 (K): HA 3.757 3.757 4.181 -0.424 RESID 70 (K): C 176.269 176.269 178.578 -2.309 RESID 70 (K): CA 57.840 57.840 57.455 0.385 RESID 70 (K): CB 32.520 32.520 32.500 0.020 RESID 70 (K): H 6.957 6.957 7.758 -0.801 RESID 71 (N): N 117.360 117.360 117.815 -0.455 RESID 71 (N): HA 4.652 4.652 4.548 0.104 RESID 71 (N): C 175.155 175.155 176.784 -1.629 RESID 71 (N): CA 53.273 53.273 55.161 -1.888 RESID 71 (N): CB 38.870 38.870 38.183 0.687 RESID 71 (N): H 7.488 7.488 8.037 -0.549 RESID 72 (Q): N 119.610 119.610 116.620 2.990 RESID 72 (Q): HA 4.202 4.202 4.232 -0.030 RESID 72 (Q): C 179.467 179.467 175.833 3.634 RESID 72 (Q): CA 56.160 56.160 57.195 -1.035 RESID 72 (Q): CB 29.460 29.460 29.081 0.379 RESID 72 (Q): H 7.611 7.611 7.867 -0.256 RESID 73 (A): N 125.130 125.130 123.256 1.874 RESID 73 (A): HA 4.198 4.198 4.729 -0.531 RESID 73 (A): C 177.907 177.907 177.120 0.787 RESID 73 (A): CA 52.761 52.761 50.491 2.270 RESID 73 (A): CB 19.028 19.028 19.075 -0.046 RESID 73 (A): H 8.072 8.072 7.447 0.625 RESID 74 (S): N 115.100 115.100 120.890 -5.790 RESID 74 (S): HA 4.344 4.344 4.080 0.264 RESID 74 (S): C 174.562 174.562 174.544 0.018 RESID 74 (S): CA 58.640 58.640 60.576 -1.936 RESID 74 (S): CB 63.660 63.660 63.455 0.205 RESID 74 (S): H 8.114 8.114 8.727 -0.613 RESID 75 (N): N 120.950 120.950 116.150 4.800 RESID 75 (N): HA 4.698 4.698 4.383 0.315 RESID 75 (N): C 174.790 174.790 175.229 -0.439 RESID 75 (N): CA 53.340 53.340 54.042 -0.702 RESID 75 (N): CB 38.980 38.980 38.796 0.184 RESID 75 (N): H 8.283 8.283 7.995 0.288 RESID 76 (D): N 120.550 120.550 120.178 0.372 RESID 76 (D): HA 4.603 4.603 4.630 -0.027 RESID 76 (D): C 175.588 175.588 176.184 -0.596 RESID 76 (D): CA 53.940 53.940 53.835 0.105 RESID 76 (D): CB 40.510 40.510 39.440 1.070 RESID 76 (D): H 8.201 8.201 8.536 -0.335 RESID 77 (L): N 123.780 123.780 119.820 3.960 RESID 77 (L): HA 4.600 4.600 4.218 0.382 RESID 77 (L): CA 52.980 52.980 57.371 -4.391 RESID 77 (L): CB 41.850 41.850 40.546 1.304 RESID 77 (L): H 8.021 8.021 7.616 0.405 RESID 78 (P): HA 4.417 4.417 4.528 -0.111 RESID 78 (P): C 176.058 176.058 175.620 0.438 RESID 78 (P): CA 63.260 63.260 63.027 0.233 RESID 78 (P): CB 31.956 31.956 32.137 -0.181 N HA C CA CB H RESID 3 (E): 1.888 0.202 -0.559 -1.113 0.156 0.064 RESID 4 (S): 4.710 0.422 1.351 0.243 2.514 0.828 RESID 5 (A): -0.462 0.014 0.507 1.409 -0.934 0.215 RESID 6 (K): 0.031 -0.101 1.331 0.191 0.615 -0.257 RESID 7 (D): 0.121 -0.069 0.775 0.133 0.626 0.217 RESID 8 (M): 0.599 0.019 0.972 -0.314 1.744 0.559 RESID 9 (T): -0.252 0.401 0.918 -0.769 1.898 1.714 RESID 10 (C): -4.917 0.369 0.442 -5.344 6.644 1.030 RESID 11 (Q): 1.590 -0.219 -0.614 0.245 0.684 0.336 RESID 12 (E): -2.219 -0.175 0.885 1.880 1.928 0.172 RESID 13 (F): -2.716 0.022 -1.497 -0.220 -0.072 -0.307 RESID 14 (I): 0.217 -0.043 1.270 0.054 -0.336 0.285 RESID 15 (D): 0.998 0.049 -1.854 0.433 -1.950 -0.118 RESID 16 (L): 3.640 -0.237 0.493 -0.061 0.793 -0.056 RESID 17 (N): 0.724 -0.155 ----- 0.829 0.943 -1.114 RESID 18 (P): ----- -0.024 1.467 0.743 0.756 ----- RESID 19 (K): -2.699 -0.161 -1.916 -0.597 2.932 -0.393 RESID 20 (A): -5.461 -0.108 -2.089 -2.446 3.716 0.592 RESID 21 (M): -0.672 -0.369 -0.702 1.507 0.842 -1.057 RESID 22 (T): -1.188 -0.193 ----- 0.822 -1.288 0.939 RESID 23 (P): ----- -0.871 -0.340 -0.238 -0.074 ----- RESID 24 (V): -4.381 -0.272 -0.861 0.627 0.459 -0.386 RESID 25 (A): 0.892 -0.379 -0.977 0.756 0.202 0.370 RESID 26 (W): -3.081 -0.847 0.914 3.381 -0.253 0.752 RESID 27 (W): -1.335 0.979 -0.534 1.415 0.667 -0.339 RESID 28 (M): 1.161 0.453 0.557 -0.079 -2.507 -0.195 RESID 29 (L): -0.560 -0.482 1.644 0.358 0.556 0.342 RESID 30 (H): -1.371 -0.475 2.047 0.673 -3.648 -0.194 RESID 31 (E): 10.455 0.654 1.430 -0.936 -1.233 1.016 RESID 32 (E): -1.641 -0.981 -2.747 0.551 -2.754 0.757 RESID 33 (T): -3.153 0.613 -0.721 -2.016 4.123 -0.317 RESID 34 (V): 2.403 0.682 -2.478 -0.101 1.186 0.891 RESID 35 (Y): 4.822 0.288 ----- 1.327 0.957 0.328 RESID 36 (K): 9.285 0.069 ----- -0.715 -0.160 -0.146 RESID 37 (G): 3.349 ----- -0.055 1.135 ----- -1.228 RESID 38 (G): 1.398 ----- 0.878 0.432 ----- 0.289 RESID 39 (D): 4.712 -0.125 0.670 1.292 0.237 0.086 RESID 40 (T): -8.165 -0.722 -0.033 -2.569 4.486 -0.102 RESID 41 (V): 7.468 -0.649 -1.791 0.448 -1.419 0.158 RESID 42 (T): 6.785 0.390 -1.789 -2.912 0.774 0.058 RESID 43 (L): -4.791 0.679 ----- 0.793 1.879 -0.122 RESID 44 (N): 1.102 0.558 -0.309 -2.245 1.007 1.524 RESID 45 (E): -0.887 0.072 0.455 0.735 -0.545 -0.100 RESID 46 (T): -0.582 0.164 0.889 -0.809 -0.255 0.283 RESID 47 (D): 1.585 -0.052 0.305 0.707 1.495 0.188 RESID 48 (L): -2.151 0.003 -3.202 -0.346 -0.451 -0.272 RESID 49 (T): -2.284 0.107 0.934 -1.552 0.744 -0.123 RESID 50 (Q): 0.820 0.028 0.116 1.277 2.314 0.630 RESID 51 (I): -1.400 -0.363 ----- 2.568 0.245 -0.230 RESID 52 (P): ----- -0.049 0.853 0.410 0.225 ----- RESID 53 (K): -1.448 0.088 0.188 0.645 0.164 -0.563 RESID 54 (V): 8.813 -0.821 0.010 0.186 -0.638 -0.135 RESID 55 (I): -1.979 -0.334 -0.516 0.971 0.745 0.293 RESID 56 (E): -2.135 0.007 -0.670 -0.205 0.171 -0.453 RESID 57 (Y): 0.566 -0.038 0.874 2.010 1.256 -0.081 RESID 58 (C): -0.221 0.345 0.622 -9.843 4.708 0.728 RESID 59 (K): 0.226 -0.151 0.808 1.035 0.573 0.217 RESID 60 (K): -1.203 -0.131 -0.950 -0.535 0.312 -0.873 RESID 61 (N): -2.296 -0.728 ----- 0.343 0.004 -0.873 RESID 62 (P): ----- -0.318 -0.345 0.512 -0.461 ----- RESID 63 (Q): -0.771 0.190 1.340 -0.598 -0.065 0.241 RESID 64 (K): -0.515 0.322 0.642 0.147 0.475 0.055 RESID 65 (N): 1.394 0.190 ----- 1.210 -1.467 0.484 RESID 66 (L): 0.738 0.688 -0.707 1.385 0.792 0.227 RESID 67 (Y): 0.044 -0.142 0.687 2.423 -0.753 1.209 RESID 68 (T): -4.136 0.275 -0.701 -1.526 1.978 -0.214 RESID 69 (F): 3.239 -1.709 -0.251 4.402 2.255 -0.042 RESID 70 (K): -5.951 -0.424 -2.309 0.385 0.020 -0.801 RESID 71 (N): -0.455 0.104 -1.629 -1.888 0.687 -0.549 RESID 72 (Q): 2.990 -0.030 3.634 -1.035 0.379 -0.256 RESID 73 (A): 1.874 -0.531 0.787 2.270 -0.046 0.625 RESID 74 (S): -5.790 0.264 0.018 -1.936 0.205 -0.613 RESID 75 (N): 4.800 0.315 -0.439 -0.702 0.184 0.288 RESID 76 (D): 0.372 -0.027 -0.596 0.105 1.070 -0.335 RESID 77 (L): 3.960 0.382 ----- -4.391 1.304 0.405 RESID 78 (P): ----- -0.111 0.438 0.233 -0.181 ----- DATA CS_STAT_INFO N RMS: 3.500 ppm Count: 72 Average Difference: -0.231 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 79 Average Difference: 0.038 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 68 Average Difference: 0.038 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.891 ppm Count: 77 Average Difference: 0.024 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 1.715 ppm Count: 75 Average Difference: -0.586 +/- 1.623 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 72 Average Difference: -0.098 +/- 0.581 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.957 0.483 RESID 2 (N): HA 4.660 4.660 4.657 0.003 RESID 2 (N): C 174.884 174.884 175.409 -0.525 RESID 2 (N): CA 53.730 53.730 53.293 0.437 RESID 2 (N): CB 38.500 38.500 38.485 0.015 RESID 2 (N): H 8.869 8.869 8.353 0.516 RESID 3 (E): N 121.390 121.390 119.728 1.662 RESID 3 (E): HA 4.416 4.416 4.164 0.252 RESID 3 (E): C 175.916 175.916 175.822 0.094 RESID 3 (E): CA 56.300 56.300 56.910 -0.610 RESID 3 (E): CB 29.810 29.810 29.910 -0.100 RESID 3 (E): H 8.560 8.560 8.509 0.051 RESID 4 (S): N 118.190 118.190 113.528 4.662 RESID 4 (S): HA 4.716 4.716 4.256 0.460 RESID 4 (S): C 175.686 175.686 175.209 0.477 RESID 4 (S): CA 57.890 57.890 58.126 -0.236 RESID 4 (S): CB 65.080 65.080 62.342 2.738 RESID 4 (S): H 8.802 8.802 8.151 0.651 RESID 5 (A): N 128.990 128.990 127.612 1.378 RESID 5 (A): HA 4.142 4.142 4.052 0.090 RESID 5 (A): C 179.112 179.112 178.973 0.139 RESID 5 (A): CA 55.880 55.880 54.595 1.285 RESID 5 (A): CB 18.110 18.110 18.888 -0.778 RESID 5 (A): H 8.992 8.992 8.685 0.307 RESID 6 (K): N 114.810 114.810 114.751 0.059 RESID 6 (K): HA 3.221 3.221 2.585 0.636 RESID 6 (K): C 177.448 177.448 176.297 1.151 RESID 6 (K): CA 57.740 57.740 57.901 -0.161 RESID 6 (K): CB 31.830 31.830 31.640 0.190 RESID 6 (K): H 7.776 7.776 7.991 -0.215 RESID 7 (D): N 119.190 119.190 115.720 3.470 RESID 7 (D): HA 4.748 4.748 4.827 -0.079 RESID 7 (D): C 176.254 176.254 175.400 0.854 RESID 7 (D): CA 53.800 53.800 52.754 1.046 RESID 7 (D): CB 41.560 41.560 41.817 -0.257 RESID 7 (D): H 7.744 7.744 7.593 0.151 RESID 8 (M): N 122.540 122.540 121.351 1.189 RESID 8 (M): HA 4.502 4.502 4.424 0.078 RESID 8 (M): C 176.932 176.932 175.819 1.113 RESID 8 (M): CA 56.390 56.390 56.687 -0.297 RESID 8 (M): CB 35.300 35.300 33.291 2.009 RESID 8 (M): H 7.925 7.925 7.418 0.507 RESID 9 (T): N 121.410 121.410 121.519 -0.109 RESID 9 (T): HA 4.794 4.794 4.522 0.272 RESID 9 (T): C 176.198 176.198 175.454 0.744 RESID 9 (T): CA 61.960 61.960 62.716 -0.756 RESID 9 (T): CB 72.200 72.200 70.341 1.859 RESID 9 (T): H 9.927 9.927 8.212 1.715 RESID 10 (C): N 121.150 121.150 126.127 -4.977 RESID 10 (C): HA 4.685 4.685 4.321 0.364 RESID 10 (C): C 177.324 177.324 176.955 0.369 RESID 10 (C): CA 56.970 56.970 62.410 -5.440 RESID 10 (C): CB 32.440 32.440 25.880 6.561 RESID 10 (C): H 9.765 9.765 8.884 0.881 RESID 11 (Q): N 121.360 121.360 119.680 1.680 RESID 11 (Q): HA 3.894 3.894 4.143 -0.249 RESID 11 (Q): C 176.902 176.902 177.329 -0.427 RESID 11 (Q): CA 58.680 58.680 58.524 0.156 RESID 11 (Q): CB 28.900 28.900 28.339 0.561 RESID 11 (Q): H 8.583 8.583 8.245 0.338 RESID 12 (E): N 117.090 117.090 119.523 -2.433 RESID 12 (E): HA 3.983 3.983 4.148 -0.165 RESID 12 (E): C 179.763 179.763 178.940 0.823 RESID 12 (E): CA 59.528 59.528 57.844 1.684 RESID 12 (E): CB 31.830 31.830 29.860 1.970 RESID 12 (E): H 7.867 7.867 7.715 0.152 RESID 13 (F): N 119.630 119.630 122.274 -2.644 RESID 13 (F): HA 4.269 4.269 4.251 0.018 RESID 13 (F): C 176.432 176.432 178.018 -1.586 RESID 13 (F): CA 61.150 61.150 61.348 -0.198 RESID 13 (F): CB 39.520 39.520 39.613 -0.093 RESID 13 (F): H 8.182 8.182 8.632 -0.450 RESID 14 (I): N 114.180 114.180 114.010 0.170 RESID 14 (I): HA 3.761 3.761 3.796 -0.035 RESID 14 (I): C 177.089 177.089 175.974 1.115 RESID 14 (I): CA 63.030 63.030 63.265 -0.235 RESID 14 (I): CB 36.740 36.740 37.233 -0.493 RESID 14 (I): H 8.191 8.191 8.110 0.081 RESID 15 (D): N 120.260 120.260 119.401 0.859 RESID 15 (D): HA 4.716 4.716 4.702 0.014 RESID 15 (D): C 174.697 174.697 176.334 -1.637 RESID 15 (D): CA 54.080 54.080 53.870 0.210 RESID 15 (D): CB 40.810 40.810 42.368 -1.558 RESID 15 (D): H 7.478 7.478 7.709 -0.231 RESID 16 (L): N 122.985 122.985 119.440 3.545 RESID 16 (L): HA 4.067 4.067 4.324 -0.257 RESID 16 (L): C 176.710 176.710 176.153 0.557 RESID 16 (L): CA 55.028 55.028 55.107 -0.079 RESID 16 (L): CB 43.370 43.370 42.664 0.706 RESID 16 (L): H 7.226 7.226 7.373 -0.147 RESID 17 (N): N 119.620 119.620 119.875 -0.255 RESID 17 (N): HA 4.634 4.634 4.796 -0.162 RESID 17 (N): CA 52.048 52.048 51.129 0.919 RESID 17 (N): CB 39.480 39.480 38.457 1.023 RESID 17 (N): H 7.265 7.265 8.379 -1.114 RESID 18 (P): HA 4.137 4.137 4.036 0.101 RESID 18 (P): C 179.247 179.247 178.348 0.899 RESID 18 (P): CA 65.370 65.370 64.949 0.421 RESID 18 (P): CB 32.610 32.610 31.943 0.667 RESID 19 (K): N 116.450 116.450 118.392 -1.942 RESID 19 (K): HA 3.856 3.856 3.930 -0.074 RESID 19 (K): C 176.995 176.995 179.086 -2.091 RESID 19 (K): CA 59.080 59.080 59.735 -0.655 RESID 19 (K): CB 34.940 34.940 31.949 2.991 RESID 19 (K): H 8.445 8.445 8.674 -0.229 RESID 20 (A): N 116.170 116.170 121.045 -4.875 RESID 20 (A): HA 4.255 4.255 4.326 -0.071 RESID 20 (A): C 177.511 177.511 179.239 -1.728 RESID 20 (A): CA 51.640 51.640 53.736 -2.096 RESID 20 (A): CB 21.660 21.660 18.084 3.576 RESID 20 (A): H 8.400 8.400 7.769 0.631 RESID 21 (M): N 117.850 117.850 119.747 -1.897 RESID 21 (M): HA 3.645 3.645 4.044 -0.399 RESID 21 (M): C 177.511 177.511 177.525 -0.014 RESID 21 (M): CA 61.418 61.418 59.747 1.671 RESID 21 (M): CB 33.220 33.220 32.667 0.553 RESID 21 (M): H 7.206 7.206 8.381 -1.175 RESID 22 (T): N 114.690 114.690 115.884 -1.194 RESID 22 (T): HA 4.115 4.115 4.208 -0.093 RESID 22 (T): CA 69.550 69.550 68.751 0.799 RESID 22 (T): CB 65.700 65.700 66.433 -0.734 RESID 22 (T): H 8.695 8.695 7.862 0.833 RESID 23 (P): HA 3.550 3.550 4.213 -0.663 RESID 23 (P): C 178.637 178.637 178.469 0.168 RESID 23 (P): CA 65.770 65.770 65.592 0.178 RESID 23 (P): CB 31.182 31.182 31.159 0.023 RESID 24 (V): N 115.820 115.820 119.197 -3.377 RESID 24 (V): HA 3.675 3.675 3.967 -0.292 RESID 24 (V): C 177.464 177.464 177.409 0.055 RESID 24 (V): CA 67.490 67.490 65.147 2.343 RESID 24 (V): CB 31.970 31.970 31.804 0.166 RESID 24 (V): H 7.441 7.441 7.478 -0.037 RESID 25 (A): N 122.670 122.670 121.179 1.491 RESID 25 (A): HA 3.783 3.783 4.243 -0.460 RESID 25 (A): C 178.497 178.497 178.494 0.003 RESID 25 (A): CA 55.620 55.620 54.845 0.775 RESID 25 (A): CB 18.852 18.852 18.423 0.429 RESID 25 (A): H 8.805 8.805 8.478 0.327 RESID 26 (W): N 118.270 118.270 119.939 -1.669 RESID 26 (W): HA 3.709 3.709 4.675 -0.966 RESID 26 (W): C 178.309 178.309 177.126 1.183 RESID 26 (W): CA 63.940 63.940 59.054 4.886 RESID 26 (W): CB 29.740 29.740 31.225 -1.485 RESID 26 (W): H 9.181 9.181 7.589 1.592 RESID 27 (W): N 119.740 119.740 122.222 -2.482 RESID 27 (W): HA 4.118 4.118 4.333 -0.215 RESID 27 (W): C 177.511 177.511 177.224 0.287 RESID 27 (W): CA 60.588 60.588 59.705 0.883 RESID 27 (W): CB 30.021 30.021 30.660 -0.638 RESID 27 (W): H 8.527 8.527 9.113 -0.586 RESID 28 (M): N 119.130 119.130 118.623 0.507 RESID 28 (M): HA 3.618 3.618 3.566 0.052 RESID 28 (M): C 177.587 177.587 178.439 -0.852 RESID 28 (M): CA 58.540 58.540 57.960 0.580 RESID 28 (M): CB 29.392 29.392 31.273 -1.881 RESID 28 (M): H 7.756 7.756 8.106 -0.350 RESID 29 (L): N 117.820 117.820 118.952 -1.132 RESID 29 (L): HA 3.559 3.559 3.840 -0.281 RESID 29 (L): C 179.417 179.417 177.901 1.516 RESID 29 (L): CA 57.043 57.043 57.062 -0.020 RESID 29 (L): CB 42.676 42.676 41.327 1.349 RESID 29 (L): H 7.838 7.838 8.017 -0.179 RESID 30 (H): N 113.790 113.790 112.768 1.022 RESID 30 (H): HA 4.059 4.059 4.519 -0.460 RESID 30 (H): C 176.289 176.289 174.893 1.396 RESID 30 (H): CA 56.030 56.030 55.302 0.728 RESID 30 (H): CB 29.216 29.216 30.409 -1.193 RESID 30 (H): H 7.757 7.757 7.468 0.289 RESID 31 (E): N 125.870 125.870 117.711 8.159 RESID 31 (E): HA 4.450 4.450 3.967 0.483 RESID 31 (E): C 176.775 176.775 177.067 -0.292 RESID 31 (E): CA 56.160 56.160 57.264 -1.104 RESID 31 (E): CB 28.386 28.386 29.872 -1.486 RESID 31 (E): H 8.916 8.916 7.210 1.706 RESID 32 (E): N 116.185 116.185 118.950 -2.765 RESID 32 (E): HA 3.563 3.563 4.118 -0.555 RESID 32 (E): C 174.994 174.994 175.991 -0.997 RESID 32 (E): CA 58.090 58.090 56.203 1.887 RESID 32 (E): CB 26.783 26.783 28.153 -1.370 RESID 32 (E): H 9.330 9.330 8.349 0.981 RESID 33 (T): N 110.202 110.202 114.693 -4.491 RESID 33 (T): HA 4.696 4.696 4.203 0.493 RESID 33 (T): C 173.529 173.529 175.429 -1.900 RESID 33 (T): CA 60.129 60.129 62.336 -2.207 RESID 33 (T): CB 71.864 71.864 69.723 2.141 RESID 33 (T): H 7.620 7.620 7.826 -0.206 RESID 34 (V): N 121.967 121.967 128.155 -6.188 RESID 34 (V): HA 4.139 4.139 4.231 -0.092 RESID 34 (V): C 172.579 172.579 175.154 -2.575 RESID 34 (V): CA 63.032 63.032 62.208 0.824 RESID 34 (V): CB 32.594 32.594 32.156 0.438 RESID 34 (V): H 8.308 8.308 8.407 -0.099 RESID 35 (Y): N 129.550 129.550 120.248 9.302 RESID 35 (Y): HA 4.562 4.562 4.050 0.512 RESID 35 (Y): CA 58.660 58.660 58.654 0.006 RESID 35 (Y): CB 39.520 39.520 36.536 2.983 RESID 35 (Y): H 8.610 8.610 8.209 0.401 RESID 36 (K): N 129.360 129.360 117.104 12.256 RESID 36 (K): HA 4.411 4.411 3.869 0.542 RESID 36 (K): CA 55.626 55.626 57.007 -1.381 RESID 36 (K): CB 32.790 32.790 29.452 3.338 RESID 36 (K): H 8.509 8.509 8.887 -0.378 RESID 37 (G): N 109.150 109.150 103.769 5.381 RESID 37 (G): C 174.428 174.428 175.358 -0.930 RESID 37 (G): CA 46.427 46.427 44.955 1.472 RESID 37 (G): H 6.819 6.819 8.063 -1.244 RESID 38 (G): N 110.780 110.780 109.048 1.732 RESID 38 (G): C 174.108 174.108 173.486 0.622 RESID 38 (G): CA 44.972 44.972 44.992 -0.020 RESID 38 (G): H 8.365 8.365 7.970 0.395 RESID 39 (D): N 120.800 120.800 116.614 4.186 RESID 39 (D): HA 4.789 4.789 4.660 0.129 RESID 39 (D): C 177.820 177.820 177.177 0.643 RESID 39 (D): CA 55.340 55.340 54.729 0.611 RESID 39 (D): CB 41.150 41.150 41.348 -0.198 RESID 39 (D): H 8.476 8.476 8.681 -0.205 RESID 40 (T): N 111.201 111.201 115.409 -4.208 RESID 40 (T): HA 3.753 3.753 4.304 -0.551 RESID 40 (T): C 175.526 175.526 175.459 0.067 RESID 40 (T): CA 60.300 60.300 61.923 -1.623 RESID 40 (T): CB 71.278 71.278 67.138 4.140 RESID 40 (T): H 8.132 8.132 8.329 -0.197 RESID 41 (V): N 125.014 125.014 117.977 7.037 RESID 41 (V): HA 3.831 3.831 3.578 0.253 RESID 41 (V): C 174.100 174.100 175.572 -1.472 RESID 41 (V): CA 63.988 63.988 62.140 1.848 RESID 41 (V): CB 30.465 30.465 30.310 0.155 RESID 41 (V): H 8.278 8.278 7.654 0.624 RESID 42 (T): N 121.970 121.970 115.307 6.663 RESID 42 (T): HA 4.603 4.603 4.190 0.413 RESID 42 (T): C 172.978 172.978 174.760 -1.782 RESID 42 (T): CA 60.166 60.166 62.475 -2.309 RESID 42 (T): CB 70.588 70.588 69.495 1.093 RESID 42 (T): H 7.849 7.849 7.458 0.391 RESID 43 (L): N 122.979 122.979 124.954 -1.975 RESID 43 (L): HA 5.041 5.041 4.547 0.494 RESID 43 (L): CA 55.072 55.072 54.293 0.779 RESID 43 (L): CB 42.661 42.661 39.757 2.904 RESID 43 (L): H 8.310 8.310 8.521 -0.211 RESID 44 (N): N 124.579 124.579 120.994 3.585 RESID 44 (N): HA 5.135 5.135 4.684 0.451 RESID 44 (N): C 175.736 175.736 175.998 -0.262 RESID 44 (N): CA 50.814 50.814 52.827 -2.013 RESID 44 (N): CB 40.280 40.280 39.504 0.776 RESID 44 (N): H 9.542 9.542 8.114 1.428 RESID 45 (E): N 118.210 118.210 119.219 -1.009 RESID 45 (E): HA 4.088 4.088 4.063 0.025 RESID 45 (E): C 179.010 179.010 178.593 0.417 RESID 45 (E): CA 60.349 60.349 59.667 0.682 RESID 45 (E): CB 28.908 28.908 29.463 -0.555 RESID 45 (E): H 8.752 8.752 8.950 -0.198 RESID 46 (T): N 116.430 116.430 116.413 0.017 RESID 46 (T): HA 4.114 4.114 4.048 0.066 RESID 46 (T): C 176.994 176.994 175.992 1.002 RESID 46 (T): CA 66.260 66.260 67.376 -1.116 RESID 46 (T): CB 68.270 68.270 68.406 -0.136 RESID 46 (T): H 8.043 8.043 7.906 0.137 RESID 47 (D): N 124.380 124.380 123.259 1.121 RESID 47 (D): HA 4.344 4.344 4.389 -0.045 RESID 47 (D): C 178.914 178.914 178.345 0.569 RESID 47 (D): CA 58.630 58.630 57.795 0.835 RESID 47 (D): CB 42.350 42.350 40.949 1.401 RESID 47 (D): H 8.475 8.475 8.420 0.055 RESID 48 (L): N 116.889 116.889 118.714 -1.825 RESID 48 (L): HA 4.118 4.118 4.147 -0.029 RESID 48 (L): C 175.839 175.839 179.196 -3.357 RESID 48 (L): CA 57.432 57.432 57.821 -0.389 RESID 48 (L): CB 41.430 41.430 41.998 -0.568 RESID 48 (L): H 8.082 8.082 8.539 -0.457 RESID 49 (T): N 112.550 112.550 115.109 -2.559 RESID 49 (T): HA 4.310 4.310 4.145 0.165 RESID 49 (T): C 177.306 177.306 176.432 0.874 RESID 49 (T): CA 64.520 64.520 66.066 -1.546 RESID 49 (T): CB 69.525 69.525 68.937 0.588 RESID 49 (T): H 7.743 7.743 7.805 -0.062 RESID 50 (Q): N 121.570 121.570 120.722 0.848 RESID 50 (Q): HA 4.344 4.344 4.250 0.094 RESID 50 (Q): C 178.308 178.308 178.282 0.026 RESID 50 (Q): CA 58.630 58.630 57.729 0.901 RESID 50 (Q): CB 30.850 30.850 28.399 2.451 RESID 50 (Q): H 8.519 8.519 8.085 0.434 RESID 51 (I): N 120.320 120.320 121.494 -1.174 RESID 51 (I): HA 3.573 3.573 4.024 -0.451 RESID 51 (I): CA 69.155 69.155 65.667 3.488 RESID 51 (I): CB 35.659 35.659 35.785 -0.126 RESID 51 (I): H 8.663 8.663 8.599 0.064 RESID 52 (P): HA 4.301 4.301 4.327 -0.026 RESID 52 (P): C 179.686 179.686 178.602 1.084 RESID 52 (P): CA 66.190 66.190 65.215 0.975 RESID 52 (P): CB 31.270 31.270 31.542 -0.272 RESID 53 (K): N 116.520 116.520 118.660 -2.140 RESID 53 (K): HA 4.231 4.231 4.195 0.036 RESID 53 (K): C 179.475 179.475 179.171 0.304 RESID 53 (K): CA 59.017 59.017 58.741 0.276 RESID 53 (K): CB 31.796 31.796 31.921 -0.125 RESID 53 (K): H 7.016 7.016 7.488 -0.472 RESID 54 (V): N 125.220 125.220 114.591 10.629 RESID 54 (V): HA 3.022 3.022 4.043 -1.021 RESID 54 (V): C 177.692 177.692 176.762 0.930 RESID 54 (V): CA 65.860 65.860 64.942 0.918 RESID 54 (V): CB 30.623 30.623 31.695 -1.072 RESID 54 (V): H 8.068 8.068 8.122 -0.054 RESID 55 (I): N 119.943 119.943 119.350 0.593 RESID 55 (I): HA 3.641 3.641 4.297 -0.656 RESID 55 (I): C 177.515 177.515 177.689 -0.174 RESID 55 (I): CA 66.896 66.896 63.978 2.918 RESID 55 (I): CB 38.500 38.500 39.035 -0.535 RESID 55 (I): H 7.589 7.589 7.476 0.113 RESID 56 (E): N 118.310 118.310 121.266 -2.956 RESID 56 (E): HA 4.010 4.010 3.986 0.024 RESID 56 (E): C 178.518 178.518 179.132 -0.614 RESID 56 (E): CA 59.603 59.603 60.059 -0.456 RESID 56 (E): CB 29.776 29.776 29.700 0.076 RESID 56 (E): H 7.794 7.794 8.521 -0.727 RESID 57 (Y): N 120.510 120.510 119.034 1.476 RESID 57 (Y): HA 4.239 4.239 4.247 -0.008 RESID 57 (Y): C 178.919 178.919 177.871 1.048 RESID 57 (Y): CA 61.600 61.600 61.227 0.373 RESID 57 (Y): CB 39.060 39.060 38.147 0.913 RESID 57 (Y): H 8.495 8.495 8.602 -0.107 RESID 58 (C): N 117.760 117.760 117.899 -0.139 RESID 58 (C): HA 4.685 4.685 4.392 0.293 RESID 58 (C): C 177.217 177.217 176.275 0.942 RESID 58 (C): CA 52.020 52.020 61.258 -9.238 RESID 58 (C): CB 31.667 31.667 27.160 4.507 RESID 58 (C): H 8.672 8.672 7.920 0.752 RESID 59 (K): N 120.550 120.550 119.725 0.825 RESID 59 (K): HA 4.008 4.008 4.092 -0.084 RESID 59 (K): C 179.247 179.247 178.408 0.839 RESID 59 (K): CA 59.790 59.790 58.805 0.985 RESID 59 (K): CB 32.800 32.800 31.962 0.838 RESID 59 (K): H 8.481 8.481 8.306 0.175 RESID 60 (K): N 116.830 116.830 118.324 -1.494 RESID 60 (K): HA 4.166 4.166 4.170 -0.004 RESID 60 (K): C 176.432 176.432 176.887 -0.455 RESID 60 (K): CA 57.260 57.260 57.946 -0.686 RESID 60 (K): CB 33.760 33.760 32.867 0.893 RESID 60 (K): H 7.455 7.455 8.367 -0.912 RESID 61 (N): N 117.140 117.140 116.006 1.134 RESID 61 (N): HA 4.686 4.686 5.092 -0.406 RESID 61 (N): CA 51.300 51.300 50.952 0.348 RESID 61 (N): CB 40.208 40.208 38.263 1.945 RESID 61 (N): H 7.368 7.368 7.421 -0.053 RESID 62 (P): HA 4.227 4.227 4.512 -0.285 RESID 62 (P): C 177.511 177.511 177.731 -0.220 RESID 62 (P): CA 65.430 65.430 64.985 0.445 RESID 62 (P): CB 31.800 31.800 32.114 -0.314 RESID 63 (Q): N 114.045 114.045 114.738 -0.693 RESID 63 (Q): HA 4.450 4.450 4.210 0.240 RESID 63 (Q): C 177.766 177.766 176.626 1.140 RESID 63 (Q): CA 56.200 56.200 56.604 -0.404 RESID 63 (Q): CB 28.200 28.200 28.914 -0.714 RESID 63 (Q): H 8.578 8.578 8.307 0.271 RESID 64 (K): N 119.960 119.960 120.632 -0.672 RESID 64 (K): HA 4.452 4.452 4.274 0.178 RESID 64 (K): C 176.151 176.151 175.650 0.501 RESID 64 (K): CA 55.660 55.660 55.706 -0.046 RESID 64 (K): CB 33.500 33.500 33.114 0.386 RESID 64 (K): H 7.628 7.628 7.735 -0.107 RESID 65 (N): N 120.139 120.139 117.746 2.393 RESID 65 (N): HA 4.807 4.807 4.547 0.260 RESID 65 (N): CA 54.070 54.070 53.625 0.445 RESID 65 (N): CB 38.070 38.070 39.323 -1.253 RESID 65 (N): H 8.936 8.936 8.365 0.571 RESID 66 (L): N 129.960 129.960 122.821 7.139 RESID 66 (L): HA 4.165 4.165 3.630 0.535 RESID 66 (L): C 176.948 176.948 177.884 -0.936 RESID 66 (L): CA 59.220 59.220 56.582 2.638 RESID 66 (L): CB 42.830 42.830 42.342 0.488 RESID 66 (L): H 8.939 8.939 8.268 0.671 RESID 67 (Y): N 115.770 115.770 117.026 -1.256 RESID 67 (Y): HA 4.077 4.077 4.275 -0.198 RESID 67 (Y): C 178.731 178.731 177.777 0.954 RESID 67 (Y): CA 61.277 61.277 61.036 0.241 RESID 67 (Y): CB 36.768 36.768 37.938 -1.170 RESID 67 (Y): H 9.409 9.409 8.268 1.141 RESID 68 (T): N 112.470 112.470 116.185 -3.715 RESID 68 (T): HA 4.268 4.268 4.062 0.206 RESID 68 (T): C 176.104 176.104 175.935 0.169 RESID 68 (T): CA 64.650 64.650 65.283 -0.633 RESID 68 (T): CB 70.268 70.268 68.545 1.723 RESID 68 (T): H 8.076 8.076 8.489 -0.413 RESID 69 (F): N 123.660 123.660 119.981 3.679 RESID 69 (F): HA 2.811 2.811 4.320 -1.509 RESID 69 (F): C 176.290 176.290 177.436 -1.146 RESID 69 (F): CA 61.510 61.510 57.830 3.680 RESID 69 (F): CB 39.610 39.610 37.849 1.761 RESID 69 (F): H 7.969 7.969 7.781 0.188 RESID 70 (K): N 113.530 113.530 121.211 -7.681 RESID 70 (K): HA 3.757 3.757 3.901 -0.144 RESID 70 (K): C 176.269 176.269 178.472 -2.203 RESID 70 (K): CA 57.840 57.840 58.574 -0.734 RESID 70 (K): CB 32.520 32.520 32.144 0.376 RESID 70 (K): H 6.957 6.957 8.127 -1.170 RESID 71 (N): N 117.360 117.360 118.062 -0.702 RESID 71 (N): HA 4.652 4.652 4.532 0.120 RESID 71 (N): C 175.155 175.155 176.921 -1.766 RESID 71 (N): CA 53.273 53.273 55.256 -1.983 RESID 71 (N): CB 38.870 38.870 38.166 0.704 RESID 71 (N): H 7.488 7.488 8.425 -0.937 RESID 72 (Q): N 119.610 119.610 117.693 1.917 RESID 72 (Q): HA 4.202 4.202 4.067 0.135 RESID 72 (Q): C 179.467 179.467 175.828 3.639 RESID 72 (Q): CA 56.160 56.160 56.875 -0.715 RESID 72 (Q): CB 29.460 29.460 28.870 0.590 RESID 72 (Q): H 7.611 7.611 7.902 -0.291 RESID 73 (A): N 125.130 125.130 122.153 2.977 RESID 73 (A): HA 4.198 4.198 4.604 -0.406 RESID 73 (A): C 177.907 177.907 176.514 1.393 RESID 73 (A): CA 52.761 52.761 51.101 1.660 RESID 73 (A): CB 19.028 19.028 19.849 -0.821 RESID 73 (A): H 8.072 8.072 7.646 0.426 RESID 74 (S): N 115.100 115.100 120.126 -5.026 RESID 74 (S): HA 4.344 4.344 4.577 -0.233 RESID 74 (S): C 174.562 174.562 175.128 -0.566 RESID 74 (S): CA 58.640 58.640 58.332 0.308 RESID 74 (S): CB 63.660 63.660 63.855 -0.195 RESID 74 (S): H 8.114 8.114 8.814 -0.700 RESID 75 (N): N 120.950 120.950 119.722 1.228 RESID 75 (N): HA 4.698 4.698 4.746 -0.048 RESID 75 (N): C 174.790 174.790 175.461 -0.671 RESID 75 (N): CA 53.340 53.340 53.017 0.322 RESID 75 (N): CB 38.980 38.980 38.292 0.688 RESID 75 (N): H 8.283 8.283 8.034 0.249 RESID 76 (D): N 120.550 120.550 116.346 4.204 RESID 76 (D): HA 4.603 4.603 4.798 -0.195 RESID 76 (D): C 175.588 175.588 175.014 0.574 RESID 76 (D): CA 53.940 53.940 54.663 -0.723 RESID 76 (D): CB 40.510 40.510 40.409 0.101 RESID 76 (D): H 8.201 8.201 8.352 -0.151 RESID 77 (L): N 123.780 123.780 112.765 11.015 RESID 77 (L): HA 4.600 4.600 3.978 0.622 RESID 77 (L): CA 52.980 52.980 51.670 1.310 RESID 77 (L): CB 41.850 41.850 42.993 -1.143 RESID 77 (L): H 8.021 8.021 6.999 1.022 RESID 78 (P): HA 4.417 4.417 4.387 0.030 RESID 78 (P): C 176.058 176.058 175.928 0.130 RESID 78 (P): CA 63.260 63.260 62.974 0.286 RESID 78 (P): CB 31.956 31.956 32.031 -0.075 N HA C CA CB H RESID 3 (E): 1.662 0.252 0.094 -0.610 -0.100 0.051 RESID 4 (S): 4.662 0.460 0.477 -0.236 2.738 0.651 RESID 5 (A): 1.378 0.090 0.139 1.285 -0.778 0.307 RESID 6 (K): 0.059 0.636 1.151 -0.161 0.190 -0.215 RESID 7 (D): 3.470 -0.079 0.854 1.046 -0.257 0.151 RESID 8 (M): 1.189 0.078 1.113 -0.297 2.009 0.507 RESID 9 (T): -0.109 0.272 0.744 -0.756 1.859 1.715 RESID 10 (C): -4.977 0.364 0.369 -5.440 6.561 0.881 RESID 11 (Q): 1.680 -0.249 -0.427 0.156 0.561 0.338 RESID 12 (E): -2.433 -0.165 0.823 1.684 1.970 0.152 RESID 13 (F): -2.644 0.018 -1.586 -0.198 -0.093 -0.450 RESID 14 (I): 0.170 -0.035 1.115 -0.235 -0.493 0.081 RESID 15 (D): 0.859 0.014 -1.637 0.210 -1.558 -0.231 RESID 16 (L): 3.545 -0.257 0.557 -0.079 0.706 -0.147 RESID 17 (N): -0.255 -0.162 ----- 0.919 1.023 -1.114 RESID 18 (P): ----- 0.101 0.899 0.421 0.667 ----- RESID 19 (K): -1.942 -0.074 -2.091 -0.655 2.991 -0.229 RESID 20 (A): -4.875 -0.071 -1.728 -2.096 3.576 0.631 RESID 21 (M): -1.897 -0.399 -0.014 1.671 0.553 -1.175 RESID 22 (T): -1.194 -0.093 ----- 0.799 -0.734 0.833 RESID 23 (P): ----- -0.663 0.168 0.178 0.023 ----- RESID 24 (V): -3.377 -0.292 0.055 2.343 0.166 -0.037 RESID 25 (A): 1.491 -0.460 0.003 0.775 0.429 0.327 RESID 26 (W): -1.669 -0.966 1.183 4.886 -1.485 1.592 RESID 27 (W): -2.482 -0.215 0.287 0.883 -0.638 -0.586 RESID 28 (M): 0.507 0.052 -0.852 0.580 -1.881 -0.350 RESID 29 (L): -1.132 -0.281 1.516 -0.020 1.349 -0.179 RESID 30 (H): 1.022 -0.460 1.396 0.728 -1.193 0.289 RESID 31 (E): 8.159 0.483 -0.292 -1.104 -1.486 1.706 RESID 32 (E): -2.765 -0.555 -0.997 1.887 -1.370 0.981 RESID 33 (T): -4.491 0.493 -1.900 -2.207 2.141 -0.206 RESID 34 (V): -6.188 -0.092 -2.575 0.824 0.438 -0.099 RESID 35 (Y): 9.302 0.512 ----- 0.006 2.983 0.401 RESID 36 (K): 12.256 0.542 ----- -1.381 3.338 -0.378 RESID 37 (G): 5.381 ----- -0.930 1.472 ----- -1.244 RESID 38 (G): 1.732 ----- 0.622 -0.020 ----- 0.395 RESID 39 (D): 4.186 0.129 0.643 0.611 -0.198 -0.205 RESID 40 (T): -4.208 -0.551 0.067 -1.623 4.140 -0.197 RESID 41 (V): 7.037 0.253 -1.472 1.848 0.155 0.624 RESID 42 (T): 6.663 0.413 -1.782 -2.309 1.093 0.391 RESID 43 (L): -1.975 0.494 ----- 0.779 2.904 -0.211 RESID 44 (N): 3.585 0.451 -0.262 -2.013 0.776 1.428 RESID 45 (E): -1.009 0.025 0.417 0.682 -0.555 -0.198 RESID 46 (T): 0.017 0.066 1.002 -1.116 -0.136 0.137 RESID 47 (D): 1.121 -0.045 0.569 0.835 1.401 0.055 RESID 48 (L): -1.825 -0.029 -3.357 -0.389 -0.568 -0.457 RESID 49 (T): -2.559 0.165 0.874 -1.546 0.588 -0.062 RESID 50 (Q): 0.848 0.094 0.026 0.901 2.451 0.434 RESID 51 (I): -1.174 -0.451 ----- 3.488 -0.126 0.064 RESID 52 (P): ----- -0.026 1.084 0.975 -0.272 ----- RESID 53 (K): -2.140 0.036 0.304 0.276 -0.125 -0.472 RESID 54 (V): 10.629 -1.021 0.930 0.918 -1.072 -0.054 RESID 55 (I): 0.593 -0.656 -0.174 2.918 -0.535 0.113 RESID 56 (E): -2.956 0.024 -0.614 -0.456 0.076 -0.727 RESID 57 (Y): 1.476 -0.008 1.048 0.373 0.913 -0.107 RESID 58 (C): -0.139 0.293 0.942 -9.238 4.507 0.752 RESID 59 (K): 0.825 -0.084 0.839 0.985 0.838 0.175 RESID 60 (K): -1.494 -0.004 -0.455 -0.686 0.893 -0.912 RESID 61 (N): 1.134 -0.406 ----- 0.348 1.945 -0.053 RESID 62 (P): ----- -0.285 -0.220 0.445 -0.314 ----- RESID 63 (Q): -0.693 0.240 1.140 -0.404 -0.714 0.271 RESID 64 (K): -0.672 0.178 0.501 -0.046 0.386 -0.107 RESID 65 (N): 2.393 0.260 ----- 0.445 -1.253 0.571 RESID 66 (L): 7.139 0.535 -0.936 2.638 0.488 0.671 RESID 67 (Y): -1.256 -0.198 0.954 0.241 -1.170 1.141 RESID 68 (T): -3.715 0.206 0.169 -0.633 1.723 -0.413 RESID 69 (F): 3.679 -1.509 -1.146 3.680 1.761 0.188 RESID 70 (K): -7.681 -0.144 -2.203 -0.734 0.376 -1.170 RESID 71 (N): -0.702 0.120 -1.766 -1.983 0.704 -0.937 RESID 72 (Q): 1.917 0.135 3.639 -0.715 0.590 -0.291 RESID 73 (A): 2.977 -0.406 1.393 1.660 -0.821 0.426 RESID 74 (S): -5.026 -0.233 -0.566 0.308 -0.195 -0.700 RESID 75 (N): 1.228 -0.048 -0.671 0.322 0.688 0.249 RESID 76 (D): 4.204 -0.195 0.574 -0.723 0.101 -0.151 RESID 77 (L): 11.015 0.622 ----- 1.310 -1.143 1.022 RESID 78 (P): ----- 0.030 0.130 0.286 -0.075 ----- DATA CS_STAT_INFO N RMS: 4.032 ppm Count: 72 Average Difference: -0.695 +/- 4.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 79 Average Difference: 0.025 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 68 Average Difference: 0.005 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.822 ppm Count: 77 Average Difference: -0.134 +/- 1.829 ppm DATA CS_STAT_INFO CB RMS: 1.660 ppm Count: 75 Average Difference: -0.593 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 72 Average Difference: -0.099 +/- 0.643 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 118.029 0.411 RESID 2 (N): HA 4.660 4.660 4.587 0.073 RESID 2 (N): C 174.884 174.884 175.388 -0.504 RESID 2 (N): CA 53.730 53.730 53.339 0.391 RESID 2 (N): CB 38.500 38.500 38.608 -0.108 RESID 2 (N): H 8.869 8.869 8.471 0.398 RESID 3 (E): N 121.390 121.390 119.832 1.558 RESID 3 (E): HA 4.416 4.416 4.197 0.219 RESID 3 (E): C 175.916 175.916 176.544 -0.628 RESID 3 (E): CA 56.300 56.300 57.081 -0.781 RESID 3 (E): CB 29.810 29.810 29.924 -0.114 RESID 3 (E): H 8.560 8.560 8.413 0.147 RESID 4 (S): N 118.190 118.190 113.950 4.240 RESID 4 (S): HA 4.716 4.716 4.282 0.434 RESID 4 (S): C 175.686 175.686 175.272 0.414 RESID 4 (S): CA 57.890 57.890 57.430 0.460 RESID 4 (S): CB 65.080 65.080 63.040 2.040 RESID 4 (S): H 8.802 8.802 8.073 0.729 RESID 5 (A): N 128.990 128.990 129.772 -0.782 RESID 5 (A): HA 4.142 4.142 4.136 0.006 RESID 5 (A): C 179.112 179.112 179.057 0.055 RESID 5 (A): CA 55.880 55.880 54.367 1.513 RESID 5 (A): CB 18.110 18.110 19.087 -0.977 RESID 5 (A): H 8.992 8.992 8.911 0.081 RESID 6 (K): N 114.810 114.810 116.040 -1.230 RESID 6 (K): HA 3.221 3.221 2.501 0.720 RESID 6 (K): C 177.448 177.448 177.120 0.328 RESID 6 (K): CA 57.740 57.740 58.319 -0.579 RESID 6 (K): CB 31.830 31.830 31.922 -0.092 RESID 6 (K): H 7.776 7.776 7.299 0.477 RESID 7 (D): N 119.190 119.190 116.058 3.132 RESID 7 (D): HA 4.748 4.748 4.725 0.023 RESID 7 (D): C 176.254 176.254 175.356 0.898 RESID 7 (D): CA 53.800 53.800 52.843 0.957 RESID 7 (D): CB 41.560 41.560 41.503 0.057 RESID 7 (D): H 7.744 7.744 7.458 0.286 RESID 8 (M): N 122.540 122.540 121.297 1.243 RESID 8 (M): HA 4.502 4.502 4.505 -0.003 RESID 8 (M): C 176.932 176.932 175.718 1.214 RESID 8 (M): CA 56.390 56.390 56.434 -0.044 RESID 8 (M): CB 35.300 35.300 33.387 1.913 RESID 8 (M): H 7.925 7.925 7.269 0.656 RESID 9 (T): N 121.410 121.410 121.659 -0.249 RESID 9 (T): HA 4.794 4.794 4.404 0.390 RESID 9 (T): C 176.198 176.198 175.258 0.940 RESID 9 (T): CA 61.960 61.960 62.407 -0.447 RESID 9 (T): CB 72.200 72.200 70.136 2.063 RESID 9 (T): H 9.927 9.927 8.232 1.695 RESID 10 (C): N 121.150 121.150 125.139 -3.989 RESID 10 (C): HA 4.685 4.685 4.217 0.468 RESID 10 (C): C 177.324 177.324 177.110 0.214 RESID 10 (C): CA 56.970 56.970 62.309 -5.339 RESID 10 (C): CB 32.440 32.440 25.743 6.697 RESID 10 (C): H 9.765 9.765 8.871 0.894 RESID 11 (Q): N 121.360 121.360 119.734 1.626 RESID 11 (Q): HA 3.894 3.894 4.099 -0.205 RESID 11 (Q): C 176.902 176.902 177.580 -0.678 RESID 11 (Q): CA 58.680 58.680 58.494 0.186 RESID 11 (Q): CB 28.900 28.900 28.177 0.723 RESID 11 (Q): H 8.583 8.583 8.415 0.168 RESID 12 (E): N 117.090 117.090 119.226 -2.136 RESID 12 (E): HA 3.983 3.983 4.174 -0.191 RESID 12 (E): C 179.763 179.763 178.931 0.832 RESID 12 (E): CA 59.528 59.528 57.690 1.838 RESID 12 (E): CB 31.830 31.830 29.940 1.890 RESID 12 (E): H 7.867 7.867 7.695 0.172 RESID 13 (F): N 119.630 119.630 122.353 -2.723 RESID 13 (F): HA 4.269 4.269 4.250 0.019 RESID 13 (F): C 176.432 176.432 177.945 -1.513 RESID 13 (F): CA 61.150 61.150 61.400 -0.250 RESID 13 (F): CB 39.520 39.520 39.647 -0.127 RESID 13 (F): H 8.182 8.182 8.531 -0.349 RESID 14 (I): N 114.180 114.180 113.889 0.291 RESID 14 (I): HA 3.761 3.761 3.840 -0.079 RESID 14 (I): C 177.089 177.089 175.914 1.175 RESID 14 (I): CA 63.030 63.030 63.270 -0.240 RESID 14 (I): CB 36.740 36.740 37.225 -0.485 RESID 14 (I): H 8.191 8.191 8.094 0.097 RESID 15 (D): N 120.260 120.260 119.268 0.992 RESID 15 (D): HA 4.716 4.716 4.747 -0.031 RESID 15 (D): C 174.697 174.697 176.285 -1.588 RESID 15 (D): CA 54.080 54.080 53.697 0.384 RESID 15 (D): CB 40.810 40.810 42.453 -1.643 RESID 15 (D): H 7.478 7.478 7.735 -0.257 RESID 16 (L): N 122.985 122.985 119.607 3.378 RESID 16 (L): HA 4.067 4.067 4.358 -0.291 RESID 16 (L): C 176.710 176.710 176.385 0.325 RESID 16 (L): CA 55.028 55.028 55.050 -0.022 RESID 16 (L): CB 43.370 43.370 42.673 0.697 RESID 16 (L): H 7.226 7.226 7.399 -0.173 RESID 17 (N): N 119.620 119.620 119.640 -0.020 RESID 17 (N): HA 4.634 4.634 4.706 -0.072 RESID 17 (N): CA 52.048 52.048 52.121 -0.073 RESID 17 (N): CB 39.480 39.480 39.304 0.176 RESID 17 (N): H 7.265 7.265 8.402 -1.137 RESID 18 (P): HA 4.137 4.137 4.332 -0.195 RESID 18 (P): C 179.247 179.247 177.802 1.445 RESID 18 (P): CA 65.370 65.370 64.566 0.804 RESID 18 (P): CB 32.610 32.610 32.087 0.523 RESID 19 (K): N 116.450 116.450 119.725 -3.275 RESID 19 (K): HA 3.856 3.856 4.063 -0.207 RESID 19 (K): C 176.995 176.995 178.912 -1.917 RESID 19 (K): CA 59.080 59.080 59.013 0.067 RESID 19 (K): CB 34.940 34.940 32.093 2.847 RESID 19 (K): H 8.445 8.445 8.265 0.180 RESID 20 (A): N 116.170 116.170 121.290 -5.120 RESID 20 (A): HA 4.255 4.255 4.407 -0.152 RESID 20 (A): C 177.511 177.511 179.144 -1.633 RESID 20 (A): CA 51.640 51.640 53.577 -1.937 RESID 20 (A): CB 21.660 21.660 18.078 3.582 RESID 20 (A): H 8.400 8.400 8.537 -0.137 RESID 21 (M): N 117.850 117.850 119.294 -1.444 RESID 21 (M): HA 3.645 3.645 3.978 -0.333 RESID 21 (M): C 177.511 177.511 177.408 0.103 RESID 21 (M): CA 61.418 61.418 59.771 1.647 RESID 21 (M): CB 33.220 33.220 32.709 0.511 RESID 21 (M): H 7.206 7.206 7.952 -0.746 RESID 22 (T): N 114.690 114.690 115.377 -0.687 RESID 22 (T): HA 4.115 4.115 4.334 -0.219 RESID 22 (T): CA 69.550 69.550 68.219 1.331 RESID 22 (T): CB 65.700 65.700 66.370 -0.670 RESID 22 (T): H 8.695 8.695 7.838 0.857 RESID 23 (P): HA 3.550 3.550 4.300 -0.750 RESID 23 (P): C 178.637 178.637 178.786 -0.149 RESID 23 (P): CA 65.770 65.770 65.913 -0.143 RESID 23 (P): CB 31.182 31.182 31.048 0.134 RESID 24 (V): N 115.820 115.820 119.149 -3.329 RESID 24 (V): HA 3.675 3.675 4.061 -0.386 RESID 24 (V): C 177.464 177.464 177.533 -0.069 RESID 24 (V): CA 67.490 67.490 65.090 2.400 RESID 24 (V): CB 31.970 31.970 31.489 0.481 RESID 24 (V): H 7.441 7.441 7.534 -0.093 RESID 25 (A): N 122.670 122.670 122.066 0.604 RESID 25 (A): HA 3.783 3.783 4.306 -0.523 RESID 25 (A): C 178.497 178.497 178.926 -0.429 RESID 25 (A): CA 55.620 55.620 54.956 0.664 RESID 25 (A): CB 18.852 18.852 18.546 0.306 RESID 25 (A): H 8.805 8.805 8.606 0.199 RESID 26 (W): N 118.270 118.270 120.492 -2.222 RESID 26 (W): HA 3.709 3.709 4.587 -0.878 RESID 26 (W): C 178.309 178.309 177.003 1.306 RESID 26 (W): CA 63.940 63.940 60.188 3.752 RESID 26 (W): CB 29.740 29.740 30.817 -1.077 RESID 26 (W): H 9.181 9.181 8.071 1.110 RESID 27 (W): N 119.740 119.740 122.478 -2.738 RESID 27 (W): HA 4.118 4.118 4.282 -0.164 RESID 27 (W): C 177.511 177.511 178.161 -0.650 RESID 27 (W): CA 60.588 60.588 58.622 1.966 RESID 27 (W): CB 30.021 30.021 29.503 0.518 RESID 27 (W): H 8.527 8.527 9.085 -0.558 RESID 28 (M): N 119.130 119.130 117.907 1.223 RESID 28 (M): HA 3.618 3.618 3.409 0.209 RESID 28 (M): C 177.587 177.587 177.197 0.390 RESID 28 (M): CA 58.540 58.540 57.823 0.717 RESID 28 (M): CB 29.392 29.392 31.588 -2.196 RESID 28 (M): H 7.756 7.756 7.911 -0.155 RESID 29 (L): N 117.820 117.820 116.726 1.094 RESID 29 (L): HA 3.559 3.559 3.933 -0.374 RESID 29 (L): C 179.417 179.417 175.583 3.834 RESID 29 (L): CA 57.043 57.043 55.648 1.395 RESID 29 (L): CB 42.676 42.676 42.392 0.284 RESID 29 (L): H 7.838 7.838 7.356 0.482 RESID 30 (H): N 113.790 113.790 114.955 -1.165 RESID 30 (H): HA 4.059 4.059 4.842 -0.783 RESID 30 (H): C 176.289 176.289 173.852 2.437 RESID 30 (H): CA 56.030 56.030 53.995 2.034 RESID 30 (H): CB 29.216 29.216 30.777 -1.561 RESID 30 (H): H 7.757 7.757 7.868 -0.111 RESID 31 (E): N 125.870 125.870 124.226 1.644 RESID 31 (E): HA 4.450 4.450 4.260 0.190 RESID 31 (E): C 176.775 176.775 177.065 -0.290 RESID 31 (E): CA 56.160 56.160 56.259 -0.099 RESID 31 (E): CB 28.386 28.386 30.904 -2.518 RESID 31 (E): H 8.916 8.916 8.613 0.303 RESID 32 (E): N 116.185 116.185 119.528 -3.343 RESID 32 (E): HA 3.563 3.563 4.471 -0.908 RESID 32 (E): C 174.994 174.994 176.645 -1.651 RESID 32 (E): CA 58.090 58.090 57.577 0.513 RESID 32 (E): CB 26.783 26.783 28.827 -2.044 RESID 32 (E): H 9.330 9.330 8.363 0.967 RESID 33 (T): N 110.202 110.202 113.713 -3.511 RESID 33 (T): HA 4.696 4.696 4.178 0.518 RESID 33 (T): C 173.529 173.529 174.722 -1.193 RESID 33 (T): CA 60.129 60.129 63.265 -3.136 RESID 33 (T): CB 71.864 71.864 69.200 2.664 RESID 33 (T): H 7.620 7.620 7.707 -0.087 RESID 34 (V): N 121.967 121.967 126.144 -4.177 RESID 34 (V): HA 4.139 4.139 4.171 -0.032 RESID 34 (V): C 172.579 172.579 175.107 -2.528 RESID 34 (V): CA 63.032 63.032 62.638 0.394 RESID 34 (V): CB 32.594 32.594 32.351 0.243 RESID 34 (V): H 8.308 8.308 8.235 0.073 RESID 35 (Y): N 129.550 129.550 125.896 3.654 RESID 35 (Y): HA 4.562 4.562 4.452 0.110 RESID 35 (Y): CA 58.660 58.660 59.161 -0.501 RESID 35 (Y): CB 39.520 39.520 39.193 0.327 RESID 35 (Y): H 8.610 8.610 8.737 -0.127 RESID 36 (K): N 129.360 129.360 123.294 6.066 RESID 36 (K): HA 4.411 4.411 4.485 -0.074 RESID 36 (K): CA 55.626 55.626 55.671 -0.045 RESID 36 (K): CB 32.790 32.790 35.221 -2.431 RESID 36 (K): H 8.509 8.509 8.237 0.272 RESID 37 (G): N 109.150 109.150 108.092 1.058 RESID 37 (G): C 174.428 174.428 173.848 0.580 RESID 37 (G): CA 46.427 46.427 45.036 1.391 RESID 37 (G): H 6.819 6.819 8.681 -1.862 RESID 38 (G): N 110.780 110.780 107.118 3.662 RESID 38 (G): C 174.108 174.108 173.563 0.545 RESID 38 (G): CA 44.972 44.972 45.730 -0.758 RESID 38 (G): H 8.365 8.365 8.201 0.164 RESID 39 (D): N 120.800 120.800 119.229 1.571 RESID 39 (D): HA 4.789 4.789 4.974 -0.185 RESID 39 (D): C 177.820 177.820 175.462 2.358 RESID 39 (D): CA 55.340 55.340 53.739 1.601 RESID 39 (D): CB 41.150 41.150 41.785 -0.635 RESID 39 (D): H 8.476 8.476 8.531 -0.055 RESID 40 (T): N 111.201 111.201 113.313 -2.112 RESID 40 (T): HA 3.753 3.753 4.061 -0.308 RESID 40 (T): C 175.526 175.526 174.577 0.949 RESID 40 (T): CA 60.300 60.300 63.265 -2.965 RESID 40 (T): CB 71.278 71.278 67.140 4.138 RESID 40 (T): H 8.132 8.132 8.263 -0.131 RESID 41 (V): N 125.014 125.014 113.406 11.608 RESID 41 (V): HA 3.831 3.831 3.832 -0.001 RESID 41 (V): C 174.100 174.100 176.411 -2.311 RESID 41 (V): CA 63.988 63.988 62.663 1.325 RESID 41 (V): CB 30.465 30.465 31.348 -0.883 RESID 41 (V): H 8.278 8.278 7.900 0.378 RESID 42 (T): N 121.970 121.970 115.055 6.915 RESID 42 (T): HA 4.603 4.603 4.053 0.550 RESID 42 (T): C 172.978 172.978 174.970 -1.992 RESID 42 (T): CA 60.166 60.166 63.087 -2.921 RESID 42 (T): CB 70.588 70.588 69.653 0.935 RESID 42 (T): H 7.849 7.849 7.647 0.202 RESID 43 (L): N 122.979 122.979 125.265 -2.286 RESID 43 (L): HA 5.041 5.041 4.668 0.373 RESID 43 (L): CA 55.072 55.072 54.555 0.517 RESID 43 (L): CB 42.661 42.661 40.544 2.117 RESID 43 (L): H 8.310 8.310 8.351 -0.041 RESID 44 (N): N 124.579 124.579 123.718 0.861 RESID 44 (N): HA 5.135 5.135 4.735 0.400 RESID 44 (N): C 175.736 175.736 176.059 -0.323 RESID 44 (N): CA 50.814 50.814 52.689 -1.875 RESID 44 (N): CB 40.280 40.280 39.510 0.770 RESID 44 (N): H 9.542 9.542 8.284 1.258 RESID 45 (E): N 118.210 118.210 118.725 -0.515 RESID 45 (E): HA 4.088 4.088 4.047 0.041 RESID 45 (E): C 179.010 179.010 178.388 0.622 RESID 45 (E): CA 60.349 60.349 59.742 0.607 RESID 45 (E): CB 28.908 28.908 29.435 -0.527 RESID 45 (E): H 8.752 8.752 8.849 -0.097 RESID 46 (T): N 116.430 116.430 115.772 0.658 RESID 46 (T): HA 4.114 4.114 4.131 -0.017 RESID 46 (T): C 176.994 176.994 176.269 0.725 RESID 46 (T): CA 66.260 66.260 66.736 -0.476 RESID 46 (T): CB 68.270 68.270 68.421 -0.151 RESID 46 (T): H 8.043 8.043 7.909 0.134 RESID 47 (D): N 124.380 124.380 123.231 1.149 RESID 47 (D): HA 4.344 4.344 4.503 -0.159 RESID 47 (D): C 178.914 178.914 178.597 0.317 RESID 47 (D): CA 58.630 58.630 57.408 1.222 RESID 47 (D): CB 42.350 42.350 40.153 2.197 RESID 47 (D): H 8.475 8.475 8.401 0.074 RESID 48 (L): N 116.889 116.889 118.465 -1.576 RESID 48 (L): HA 4.118 4.118 4.169 -0.051 RESID 48 (L): C 175.839 175.839 178.533 -2.694 RESID 48 (L): CA 57.432 57.432 57.788 -0.356 RESID 48 (L): CB 41.430 41.430 41.741 -0.311 RESID 48 (L): H 8.082 8.082 8.567 -0.485 RESID 49 (T): N 112.550 112.550 114.885 -2.335 RESID 49 (T): HA 4.310 4.310 4.256 0.054 RESID 49 (T): C 177.306 177.306 176.332 0.974 RESID 49 (T): CA 64.520 64.520 65.917 -1.397 RESID 49 (T): CB 69.525 69.525 68.912 0.613 RESID 49 (T): H 7.743 7.743 7.501 0.242 RESID 50 (Q): N 121.570 121.570 121.095 0.475 RESID 50 (Q): HA 4.344 4.344 4.291 0.053 RESID 50 (Q): C 178.308 178.308 178.284 0.024 RESID 50 (Q): CA 58.630 58.630 57.650 0.980 RESID 50 (Q): CB 30.850 30.850 28.487 2.363 RESID 50 (Q): H 8.519 8.519 8.130 0.389 RESID 51 (I): N 120.320 120.320 121.649 -1.329 RESID 51 (I): HA 3.573 3.573 4.007 -0.434 RESID 51 (I): CA 69.155 69.155 66.346 2.809 RESID 51 (I): CB 35.659 35.659 35.615 0.044 RESID 51 (I): H 8.663 8.663 8.880 -0.217 RESID 52 (P): HA 4.301 4.301 4.298 0.003 RESID 52 (P): C 179.686 179.686 178.676 1.010 RESID 52 (P): CA 66.190 66.190 65.483 0.707 RESID 52 (P): CB 31.270 31.270 31.323 -0.053 RESID 53 (K): N 116.520 116.520 118.547 -2.027 RESID 53 (K): HA 4.231 4.231 4.197 0.034 RESID 53 (K): C 179.475 179.475 179.225 0.250 RESID 53 (K): CA 59.017 59.017 58.591 0.426 RESID 53 (K): CB 31.796 31.796 31.848 -0.052 RESID 53 (K): H 7.016 7.016 7.509 -0.493 RESID 54 (V): N 125.220 125.220 116.096 9.124 RESID 54 (V): HA 3.022 3.022 4.011 -0.989 RESID 54 (V): C 177.692 177.692 177.748 -0.056 RESID 54 (V): CA 65.860 65.860 65.355 0.505 RESID 54 (V): CB 30.623 30.623 31.270 -0.647 RESID 54 (V): H 8.068 8.068 8.452 -0.384 RESID 55 (I): N 119.943 119.943 121.813 -1.870 RESID 55 (I): HA 3.641 3.641 4.121 -0.480 RESID 55 (I): C 177.515 177.515 177.889 -0.374 RESID 55 (I): CA 66.896 66.896 65.549 1.347 RESID 55 (I): CB 38.500 38.500 37.985 0.515 RESID 55 (I): H 7.589 7.589 7.432 0.157 RESID 56 (E): N 118.310 118.310 120.849 -2.539 RESID 56 (E): HA 4.010 4.010 4.029 -0.019 RESID 56 (E): C 178.518 178.518 179.296 -0.778 RESID 56 (E): CA 59.603 59.603 59.843 -0.240 RESID 56 (E): CB 29.776 29.776 29.655 0.121 RESID 56 (E): H 7.794 7.794 8.573 -0.779 RESID 57 (Y): N 120.510 120.510 119.605 0.905 RESID 57 (Y): HA 4.239 4.239 4.315 -0.076 RESID 57 (Y): C 178.919 178.919 177.840 1.079 RESID 57 (Y): CA 61.600 61.600 60.081 1.519 RESID 57 (Y): CB 39.060 39.060 37.930 1.130 RESID 57 (Y): H 8.495 8.495 8.660 -0.165 RESID 58 (C): N 117.760 117.760 117.843 -0.083 RESID 58 (C): HA 4.685 4.685 4.324 0.361 RESID 58 (C): C 177.217 177.217 176.516 0.701 RESID 58 (C): CA 52.020 52.020 61.461 -9.441 RESID 58 (C): CB 31.667 31.667 27.164 4.503 RESID 58 (C): H 8.672 8.672 7.813 0.859 RESID 59 (K): N 120.550 120.550 120.455 0.095 RESID 59 (K): HA 4.008 4.008 4.132 -0.124 RESID 59 (K): C 179.247 179.247 178.326 0.921 RESID 59 (K): CA 59.790 59.790 58.748 1.042 RESID 59 (K): CB 32.800 32.800 32.163 0.637 RESID 59 (K): H 8.481 8.481 8.512 -0.031 RESID 60 (K): N 116.830 116.830 118.009 -1.179 RESID 60 (K): HA 4.166 4.166 4.251 -0.085 RESID 60 (K): C 176.432 176.432 177.416 -0.984 RESID 60 (K): CA 57.260 57.260 58.029 -0.769 RESID 60 (K): CB 33.760 33.760 33.161 0.599 RESID 60 (K): H 7.455 7.455 8.086 -0.631 RESID 61 (N): N 117.140 117.140 118.558 -1.418 RESID 61 (N): HA 4.686 4.686 5.212 -0.526 RESID 61 (N): CA 51.300 51.300 51.001 0.299 RESID 61 (N): CB 40.208 40.208 39.250 0.958 RESID 61 (N): H 7.368 7.368 7.707 -0.339 RESID 62 (P): HA 4.227 4.227 4.440 -0.213 RESID 62 (P): C 177.511 177.511 177.645 -0.134 RESID 62 (P): CA 65.430 65.430 64.827 0.603 RESID 62 (P): CB 31.800 31.800 32.134 -0.334 RESID 63 (Q): N 114.045 114.045 113.929 0.116 RESID 63 (Q): HA 4.450 4.450 4.171 0.279 RESID 63 (Q): C 177.766 177.766 176.029 1.737 RESID 63 (Q): CA 56.200 56.200 56.968 -0.768 RESID 63 (Q): CB 28.200 28.200 28.698 -0.498 RESID 63 (Q): H 8.578 8.578 8.304 0.274 RESID 64 (K): N 119.960 119.960 120.639 -0.679 RESID 64 (K): HA 4.452 4.452 4.162 0.290 RESID 64 (K): C 176.151 176.151 175.626 0.525 RESID 64 (K): CA 55.660 55.660 55.819 -0.159 RESID 64 (K): CB 33.500 33.500 32.877 0.623 RESID 64 (K): H 7.628 7.628 7.530 0.098 RESID 65 (N): N 120.139 120.139 118.030 2.109 RESID 65 (N): HA 4.807 4.807 4.490 0.317 RESID 65 (N): CA 54.070 54.070 53.447 0.623 RESID 65 (N): CB 38.070 38.070 39.457 -1.387 RESID 65 (N): H 8.936 8.936 8.262 0.674 RESID 66 (L): N 129.960 129.960 123.314 6.646 RESID 66 (L): HA 4.165 4.165 3.569 0.596 RESID 66 (L): C 176.948 176.948 177.981 -1.033 RESID 66 (L): CA 59.220 59.220 56.581 2.639 RESID 66 (L): CB 42.830 42.830 42.179 0.651 RESID 66 (L): H 8.939 8.939 8.370 0.569 RESID 67 (Y): N 115.770 115.770 116.586 -0.816 RESID 67 (Y): HA 4.077 4.077 4.280 -0.203 RESID 67 (Y): C 178.731 178.731 177.772 0.959 RESID 67 (Y): CA 61.277 61.277 60.075 1.202 RESID 67 (Y): CB 36.768 36.768 37.914 -1.146 RESID 67 (Y): H 9.409 9.409 8.261 1.148 RESID 68 (T): N 112.470 112.470 116.861 -4.391 RESID 68 (T): HA 4.268 4.268 4.115 0.153 RESID 68 (T): C 176.104 176.104 176.574 -0.470 RESID 68 (T): CA 64.650 64.650 64.875 -0.225 RESID 68 (T): CB 70.268 70.268 68.170 2.098 RESID 68 (T): H 8.076 8.076 8.034 0.042 RESID 69 (F): N 123.660 123.660 120.258 3.402 RESID 69 (F): HA 2.811 2.811 4.431 -1.620 RESID 69 (F): C 176.290 176.290 176.463 -0.173 RESID 69 (F): CA 61.510 61.510 57.465 4.045 RESID 69 (F): CB 39.610 39.610 37.577 2.033 RESID 69 (F): H 7.969 7.969 7.706 0.263 RESID 70 (K): N 113.530 113.530 119.512 -5.982 RESID 70 (K): HA 3.757 3.757 4.059 -0.302 RESID 70 (K): C 176.269 176.269 178.661 -2.392 RESID 70 (K): CA 57.840 57.840 57.823 0.017 RESID 70 (K): CB 32.520 32.520 32.440 0.080 RESID 70 (K): H 6.957 6.957 7.800 -0.843 RESID 71 (N): N 117.360 117.360 119.252 -1.892 RESID 71 (N): HA 4.652 4.652 4.548 0.104 RESID 71 (N): C 175.155 175.155 177.119 -1.964 RESID 71 (N): CA 53.273 53.273 55.420 -2.147 RESID 71 (N): CB 38.870 38.870 38.118 0.752 RESID 71 (N): H 7.488 7.488 8.233 -0.745 RESID 72 (Q): N 119.610 119.610 118.219 1.391 RESID 72 (Q): HA 4.202 4.202 4.253 -0.051 RESID 72 (Q): C 179.467 179.467 176.071 3.396 RESID 72 (Q): CA 56.160 56.160 56.581 -0.422 RESID 72 (Q): CB 29.460 29.460 28.788 0.672 RESID 72 (Q): H 7.611 7.611 8.245 -0.634 RESID 73 (A): N 125.130 125.130 123.892 1.238 RESID 73 (A): HA 4.198 4.198 4.600 -0.402 RESID 73 (A): C 177.907 177.907 177.239 0.668 RESID 73 (A): CA 52.761 52.761 50.816 1.945 RESID 73 (A): CB 19.028 19.028 18.905 0.123 RESID 73 (A): H 8.072 8.072 7.420 0.652 RESID 74 (S): N 115.100 115.100 119.392 -4.292 RESID 74 (S): HA 4.344 4.344 4.112 0.232 RESID 74 (S): C 174.562 174.562 174.754 -0.192 RESID 74 (S): CA 58.640 58.640 59.288 -0.648 RESID 74 (S): CB 63.660 63.660 63.311 0.349 RESID 74 (S): H 8.114 8.114 8.643 -0.529 RESID 75 (N): N 120.950 120.950 120.429 0.521 RESID 75 (N): HA 4.698 4.698 4.573 0.125 RESID 75 (N): C 174.790 174.790 174.377 0.413 RESID 75 (N): CA 53.340 53.340 54.152 -0.812 RESID 75 (N): CB 38.980 38.980 37.975 1.005 RESID 75 (N): H 8.283 8.283 8.110 0.173 RESID 76 (D): N 120.550 120.550 123.758 -3.208 RESID 76 (D): HA 4.603 4.603 5.065 -0.462 RESID 76 (D): C 175.588 175.588 174.124 1.464 RESID 76 (D): CA 53.940 53.940 54.518 -0.578 RESID 76 (D): CB 40.510 40.510 42.680 -2.170 RESID 76 (D): H 8.201 8.201 8.334 -0.133 RESID 77 (L): N 123.780 123.780 115.614 8.166 RESID 77 (L): HA 4.600 4.600 4.550 0.050 RESID 77 (L): CA 52.980 52.980 52.128 0.852 RESID 77 (L): CB 41.850 41.850 42.723 -0.873 RESID 77 (L): H 8.021 8.021 7.611 0.410 RESID 78 (P): HA 4.417 4.417 4.499 -0.082 RESID 78 (P): C 176.058 176.058 177.306 -1.248 RESID 78 (P): CA 63.260 63.260 62.853 0.407 RESID 78 (P): CB 31.956 31.956 32.136 -0.180 N HA C CA CB H RESID 3 (E): 1.558 0.219 -0.628 -0.781 -0.114 0.147 RESID 4 (S): 4.240 0.434 0.414 0.460 2.040 0.729 RESID 5 (A): -0.782 0.006 0.055 1.513 -0.977 0.081 RESID 6 (K): -1.230 0.720 0.328 -0.579 -0.092 0.477 RESID 7 (D): 3.132 0.023 0.898 0.957 0.057 0.286 RESID 8 (M): 1.243 -0.003 1.214 -0.044 1.913 0.656 RESID 9 (T): -0.249 0.390 0.940 -0.447 2.063 1.695 RESID 10 (C): -3.989 0.468 0.214 -5.339 6.697 0.894 RESID 11 (Q): 1.626 -0.205 -0.678 0.186 0.723 0.168 RESID 12 (E): -2.136 -0.191 0.832 1.838 1.890 0.172 RESID 13 (F): -2.723 0.019 -1.513 -0.250 -0.127 -0.349 RESID 14 (I): 0.291 -0.079 1.175 -0.240 -0.485 0.097 RESID 15 (D): 0.992 -0.031 -1.588 0.384 -1.643 -0.257 RESID 16 (L): 3.378 -0.291 0.325 -0.022 0.697 -0.173 RESID 17 (N): -0.020 -0.072 ----- -0.073 0.176 -1.137 RESID 18 (P): ----- -0.195 1.445 0.804 0.523 ----- RESID 19 (K): -3.275 -0.207 -1.917 0.067 2.847 0.180 RESID 20 (A): -5.120 -0.152 -1.633 -1.937 3.582 -0.137 RESID 21 (M): -1.444 -0.333 0.103 1.647 0.511 -0.746 RESID 22 (T): -0.687 -0.219 ----- 1.331 -0.670 0.857 RESID 23 (P): ----- -0.750 -0.149 -0.143 0.134 ----- RESID 24 (V): -3.329 -0.386 -0.069 2.400 0.481 -0.093 RESID 25 (A): 0.604 -0.523 -0.429 0.664 0.306 0.199 RESID 26 (W): -2.222 -0.878 1.306 3.752 -1.077 1.110 RESID 27 (W): -2.738 -0.164 -0.650 1.966 0.518 -0.558 RESID 28 (M): 1.223 0.209 0.390 0.717 -2.196 -0.155 RESID 29 (L): 1.094 -0.374 3.834 1.395 0.284 0.482 RESID 30 (H): -1.165 -0.783 2.437 2.034 -1.561 -0.111 RESID 31 (E): 1.644 0.190 -0.290 -0.099 -2.518 0.303 RESID 32 (E): -3.343 -0.908 -1.651 0.513 -2.044 0.967 RESID 33 (T): -3.511 0.518 -1.193 -3.136 2.664 -0.087 RESID 34 (V): -4.177 -0.032 -2.528 0.394 0.243 0.073 RESID 35 (Y): 3.654 0.110 ----- -0.501 0.327 -0.127 RESID 36 (K): 6.066 -0.074 ----- -0.045 -2.431 0.272 RESID 37 (G): 1.058 ----- 0.580 1.391 ----- -1.862 RESID 38 (G): 3.662 ----- 0.545 -0.758 ----- 0.164 RESID 39 (D): 1.571 -0.185 2.358 1.601 -0.635 -0.055 RESID 40 (T): -2.112 -0.308 0.949 -2.965 4.138 -0.131 RESID 41 (V): 11.608 -0.001 -2.311 1.325 -0.883 0.378 RESID 42 (T): 6.915 0.550 -1.992 -2.921 0.935 0.202 RESID 43 (L): -2.286 0.373 ----- 0.517 2.117 -0.041 RESID 44 (N): 0.861 0.400 -0.323 -1.875 0.770 1.258 RESID 45 (E): -0.515 0.041 0.622 0.607 -0.527 -0.097 RESID 46 (T): 0.658 -0.017 0.725 -0.476 -0.151 0.134 RESID 47 (D): 1.149 -0.159 0.317 1.222 2.197 0.074 RESID 48 (L): -1.576 -0.051 -2.694 -0.356 -0.311 -0.485 RESID 49 (T): -2.335 0.054 0.974 -1.397 0.613 0.242 RESID 50 (Q): 0.475 0.053 0.024 0.980 2.363 0.389 RESID 51 (I): -1.329 -0.434 ----- 2.809 0.044 -0.217 RESID 52 (P): ----- 0.003 1.010 0.707 -0.053 ----- RESID 53 (K): -2.027 0.034 0.250 0.426 -0.052 -0.493 RESID 54 (V): 9.124 -0.989 -0.056 0.505 -0.647 -0.384 RESID 55 (I): -1.870 -0.480 -0.374 1.347 0.515 0.157 RESID 56 (E): -2.539 -0.019 -0.778 -0.240 0.121 -0.779 RESID 57 (Y): 0.905 -0.076 1.079 1.519 1.130 -0.165 RESID 58 (C): -0.083 0.361 0.701 -9.441 4.503 0.859 RESID 59 (K): 0.095 -0.124 0.921 1.042 0.637 -0.031 RESID 60 (K): -1.179 -0.085 -0.984 -0.769 0.599 -0.631 RESID 61 (N): -1.418 -0.526 ----- 0.299 0.958 -0.339 RESID 62 (P): ----- -0.213 -0.134 0.603 -0.334 ----- RESID 63 (Q): 0.116 0.279 1.737 -0.768 -0.498 0.274 RESID 64 (K): -0.679 0.290 0.525 -0.159 0.623 0.098 RESID 65 (N): 2.109 0.317 ----- 0.623 -1.387 0.674 RESID 66 (L): 6.646 0.596 -1.033 2.639 0.651 0.569 RESID 67 (Y): -0.816 -0.203 0.959 1.202 -1.146 1.148 RESID 68 (T): -4.391 0.153 -0.470 -0.225 2.098 0.042 RESID 69 (F): 3.402 -1.620 -0.173 4.045 2.033 0.263 RESID 70 (K): -5.982 -0.302 -2.392 0.017 0.080 -0.843 RESID 71 (N): -1.892 0.104 -1.964 -2.147 0.752 -0.745 RESID 72 (Q): 1.391 -0.051 3.396 -0.422 0.672 -0.634 RESID 73 (A): 1.238 -0.402 0.668 1.945 0.123 0.652 RESID 74 (S): -4.292 0.232 -0.192 -0.648 0.349 -0.529 RESID 75 (N): 0.521 0.125 0.413 -0.812 1.005 0.173 RESID 76 (D): -3.208 -0.462 1.464 -0.578 -2.170 -0.133 RESID 77 (L): 8.166 0.050 ----- 0.852 -0.873 0.410 RESID 78 (P): ----- -0.082 -1.248 0.407 -0.180 ----- DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 72 Average Difference: -0.141 +/- 3.313 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 79 Average Difference: 0.075 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 68 Average Difference: -0.053 +/- 1.314 ppm DATA CS_STAT_INFO CA RMS: 1.841 ppm Count: 77 Average Difference: -0.149 +/- 1.847 ppm DATA CS_STAT_INFO CB RMS: 1.634 ppm Count: 75 Average Difference: -0.437 +/- 1.585 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 72 Average Difference: -0.082 +/- 0.575 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 118.055 0.385 RESID 2 (N): HA 4.660 4.660 4.669 -0.009 RESID 2 (N): C 174.884 174.884 175.568 -0.684 RESID 2 (N): CA 53.730 53.730 53.276 0.454 RESID 2 (N): CB 38.500 38.500 38.461 0.039 RESID 2 (N): H 8.869 8.869 8.358 0.511 RESID 3 (E): N 121.390 121.390 119.410 1.980 RESID 3 (E): HA 4.416 4.416 4.200 0.216 RESID 3 (E): C 175.916 175.916 176.569 -0.653 RESID 3 (E): CA 56.300 56.300 57.291 -0.991 RESID 3 (E): CB 29.810 29.810 29.684 0.126 RESID 3 (E): H 8.560 8.560 8.535 0.025 RESID 4 (S): N 118.190 118.190 112.041 6.149 RESID 4 (S): HA 4.716 4.716 4.254 0.462 RESID 4 (S): C 175.686 175.686 174.615 1.071 RESID 4 (S): CA 57.890 57.890 57.636 0.254 RESID 4 (S): CB 65.080 65.080 62.859 2.221 RESID 4 (S): H 8.802 8.802 7.882 0.920 RESID 5 (A): N 128.990 128.990 129.511 -0.521 RESID 5 (A): HA 4.142 4.142 4.245 -0.103 RESID 5 (A): C 179.112 179.112 179.146 -0.034 RESID 5 (A): CA 55.880 55.880 54.669 1.211 RESID 5 (A): CB 18.110 18.110 19.084 -0.974 RESID 5 (A): H 8.992 8.992 9.115 -0.123 RESID 6 (K): N 114.810 114.810 116.043 -1.233 RESID 6 (K): HA 3.221 3.221 3.907 -0.686 RESID 6 (K): C 177.448 177.448 177.046 0.402 RESID 6 (K): CA 57.740 57.740 57.907 -0.167 RESID 6 (K): CB 31.830 31.830 31.870 -0.040 RESID 6 (K): H 7.776 7.776 7.816 -0.040 RESID 7 (D): N 119.190 119.190 116.400 2.790 RESID 7 (D): HA 4.748 4.748 4.875 -0.127 RESID 7 (D): C 176.254 176.254 175.299 0.955 RESID 7 (D): CA 53.800 53.800 52.748 1.052 RESID 7 (D): CB 41.560 41.560 41.831 -0.271 RESID 7 (D): H 7.744 7.744 7.597 0.147 RESID 8 (M): N 122.540 122.540 121.396 1.144 RESID 8 (M): HA 4.502 4.502 4.508 -0.006 RESID 8 (M): C 176.932 176.932 175.782 1.150 RESID 8 (M): CA 56.390 56.390 56.502 -0.112 RESID 8 (M): CB 35.300 35.300 33.301 1.999 RESID 8 (M): H 7.925 7.925 7.319 0.606 RESID 9 (T): N 121.410 121.410 121.909 -0.499 RESID 9 (T): HA 4.794 4.794 4.472 0.322 RESID 9 (T): C 176.198 176.198 175.375 0.823 RESID 9 (T): CA 61.960 61.960 62.363 -0.403 RESID 9 (T): CB 72.200 72.200 70.147 2.053 RESID 9 (T): H 9.927 9.927 8.279 1.648 RESID 10 (C): N 121.150 121.150 125.249 -4.099 RESID 10 (C): HA 4.685 4.685 4.214 0.471 RESID 10 (C): C 177.324 177.324 177.100 0.224 RESID 10 (C): CA 56.970 56.970 62.402 -5.432 RESID 10 (C): CB 32.440 32.440 25.771 6.669 RESID 10 (C): H 9.765 9.765 8.886 0.879 RESID 11 (Q): N 121.360 121.360 119.606 1.754 RESID 11 (Q): HA 3.894 3.894 4.122 -0.228 RESID 11 (Q): C 176.902 176.902 177.373 -0.471 RESID 11 (Q): CA 58.680 58.680 58.532 0.148 RESID 11 (Q): CB 28.900 28.900 28.335 0.565 RESID 11 (Q): H 8.583 8.583 8.246 0.337 RESID 12 (E): N 117.090 117.090 119.328 -2.238 RESID 12 (E): HA 3.983 3.983 4.159 -0.176 RESID 12 (E): C 179.763 179.763 178.947 0.816 RESID 12 (E): CA 59.528 59.528 57.807 1.721 RESID 12 (E): CB 31.830 31.830 29.894 1.936 RESID 12 (E): H 7.867 7.867 7.706 0.161 RESID 13 (F): N 119.630 119.630 122.181 -2.551 RESID 13 (F): HA 4.269 4.269 4.243 0.026 RESID 13 (F): C 176.432 176.432 178.002 -1.570 RESID 13 (F): CA 61.150 61.150 61.446 -0.296 RESID 13 (F): CB 39.520 39.520 39.635 -0.115 RESID 13 (F): H 8.182 8.182 8.578 -0.396 RESID 14 (I): N 114.180 114.180 114.064 0.116 RESID 14 (I): HA 3.761 3.761 3.854 -0.093 RESID 14 (I): C 177.089 177.089 176.016 1.073 RESID 14 (I): CA 63.030 63.030 63.344 -0.314 RESID 14 (I): CB 36.740 36.740 37.302 -0.562 RESID 14 (I): H 8.191 8.191 8.169 0.022 RESID 15 (D): N 120.260 120.260 119.393 0.867 RESID 15 (D): HA 4.716 4.716 4.714 0.002 RESID 15 (D): C 174.697 174.697 176.354 -1.657 RESID 15 (D): CA 54.080 54.080 53.874 0.206 RESID 15 (D): CB 40.810 40.810 42.325 -1.515 RESID 15 (D): H 7.478 7.478 7.727 -0.249 RESID 16 (L): N 122.985 122.985 119.494 3.491 RESID 16 (L): HA 4.067 4.067 4.314 -0.247 RESID 16 (L): C 176.710 176.710 176.131 0.579 RESID 16 (L): CA 55.028 55.028 55.128 -0.100 RESID 16 (L): CB 43.370 43.370 42.657 0.713 RESID 16 (L): H 7.226 7.226 7.368 -0.142 RESID 17 (N): N 119.620 119.620 119.720 -0.100 RESID 17 (N): HA 4.634 4.634 4.808 -0.174 RESID 17 (N): CA 52.048 52.048 51.108 0.940 RESID 17 (N): CB 39.480 39.480 38.497 0.983 RESID 17 (N): H 7.265 7.265 8.386 -1.121 RESID 18 (P): HA 4.137 4.137 4.118 0.019 RESID 18 (P): C 179.247 179.247 177.892 1.355 RESID 18 (P): CA 65.370 65.370 64.837 0.533 RESID 18 (P): CB 32.610 32.610 31.851 0.759 RESID 19 (K): N 116.450 116.450 118.785 -2.335 RESID 19 (K): HA 3.856 3.856 3.983 -0.127 RESID 19 (K): C 176.995 176.995 179.001 -2.006 RESID 19 (K): CA 59.080 59.080 59.688 -0.608 RESID 19 (K): CB 34.940 34.940 31.936 3.005 RESID 19 (K): H 8.445 8.445 8.804 -0.359 RESID 20 (A): N 116.170 116.170 121.766 -5.596 RESID 20 (A): HA 4.255 4.255 4.285 -0.030 RESID 20 (A): C 177.511 177.511 179.436 -1.925 RESID 20 (A): CA 51.640 51.640 54.142 -2.502 RESID 20 (A): CB 21.660 21.660 18.001 3.659 RESID 20 (A): H 8.400 8.400 7.730 0.670 RESID 21 (M): N 117.850 117.850 118.530 -0.680 RESID 21 (M): HA 3.645 3.645 3.961 -0.316 RESID 21 (M): C 177.511 177.511 177.499 0.012 RESID 21 (M): CA 61.418 61.418 59.677 1.741 RESID 21 (M): CB 33.220 33.220 32.655 0.565 RESID 21 (M): H 7.206 7.206 8.570 -1.364 RESID 22 (T): N 114.690 114.690 115.667 -0.977 RESID 22 (T): HA 4.115 4.115 4.288 -0.173 RESID 22 (T): CA 69.550 69.550 68.791 0.759 RESID 22 (T): CB 65.700 65.700 66.351 -0.651 RESID 22 (T): H 8.695 8.695 7.750 0.945 RESID 23 (P): HA 3.550 3.550 4.231 -0.681 RESID 23 (P): C 178.637 178.637 178.557 0.080 RESID 23 (P): CA 65.770 65.770 65.979 -0.209 RESID 23 (P): CB 31.182 31.182 31.053 0.129 RESID 24 (V): N 115.820 115.820 118.977 -3.157 RESID 24 (V): HA 3.675 3.675 4.051 -0.376 RESID 24 (V): C 177.464 177.464 177.443 0.021 RESID 24 (V): CA 67.490 67.490 65.043 2.447 RESID 24 (V): CB 31.970 31.970 31.442 0.528 RESID 24 (V): H 7.441 7.441 7.518 -0.077 RESID 25 (A): N 122.670 122.670 122.389 0.281 RESID 25 (A): HA 3.783 3.783 4.311 -0.528 RESID 25 (A): C 178.497 178.497 178.776 -0.279 RESID 25 (A): CA 55.620 55.620 54.869 0.751 RESID 25 (A): CB 18.852 18.852 18.550 0.302 RESID 25 (A): H 8.805 8.805 8.529 0.276 RESID 26 (W): N 118.270 118.270 120.138 -1.868 RESID 26 (W): HA 3.709 3.709 4.701 -0.992 RESID 26 (W): C 178.309 178.309 177.130 1.179 RESID 26 (W): CA 63.940 63.940 59.562 4.378 RESID 26 (W): CB 29.740 29.740 30.854 -1.114 RESID 26 (W): H 9.181 9.181 7.912 1.269 RESID 27 (W): N 119.740 119.740 121.924 -2.184 RESID 27 (W): HA 4.118 4.118 4.270 -0.152 RESID 27 (W): C 177.511 177.511 178.344 -0.833 RESID 27 (W): CA 60.588 60.588 59.108 1.480 RESID 27 (W): CB 30.021 30.021 29.756 0.265 RESID 27 (W): H 8.527 8.527 9.151 -0.624 RESID 28 (M): N 119.130 119.130 119.590 -0.460 RESID 28 (M): HA 3.618 3.618 3.470 0.148 RESID 28 (M): C 177.587 177.587 177.528 0.059 RESID 28 (M): CA 58.540 58.540 58.240 0.300 RESID 28 (M): CB 29.392 29.392 31.174 -1.782 RESID 28 (M): H 7.756 7.756 8.035 -0.279 RESID 29 (L): N 117.820 117.820 117.844 -0.024 RESID 29 (L): HA 3.559 3.559 3.919 -0.360 RESID 29 (L): C 179.417 179.417 177.884 1.533 RESID 29 (L): CA 57.043 57.043 57.170 -0.127 RESID 29 (L): CB 42.676 42.676 41.420 1.256 RESID 29 (L): H 7.838 7.838 7.291 0.547 RESID 30 (H): N 113.790 113.790 113.218 0.572 RESID 30 (H): HA 4.059 4.059 4.551 -0.492 RESID 30 (H): C 176.289 176.289 175.312 0.977 RESID 30 (H): CA 56.030 56.030 56.109 -0.080 RESID 30 (H): CB 29.216 29.216 30.471 -1.254 RESID 30 (H): H 7.757 7.757 7.827 -0.070 RESID 31 (E): N 125.870 125.870 117.824 8.046 RESID 31 (E): HA 4.450 4.450 4.082 0.368 RESID 31 (E): C 176.775 176.775 176.135 0.640 RESID 31 (E): CA 56.160 56.160 57.348 -1.188 RESID 31 (E): CB 28.386 28.386 29.851 -1.465 RESID 31 (E): H 8.916 8.916 7.419 1.497 RESID 32 (E): N 116.185 116.185 120.451 -4.266 RESID 32 (E): HA 3.563 3.563 3.661 -0.098 RESID 32 (E): C 174.994 174.994 175.646 -0.652 RESID 32 (E): CA 58.090 58.090 56.755 1.335 RESID 32 (E): CB 26.783 26.783 28.577 -1.794 RESID 32 (E): H 9.330 9.330 8.532 0.798 RESID 33 (T): N 110.202 110.202 113.982 -3.780 RESID 33 (T): HA 4.696 4.696 4.564 0.132 RESID 33 (T): C 173.529 173.529 172.834 0.695 RESID 33 (T): CA 60.129 60.129 61.193 -1.064 RESID 33 (T): CB 71.864 71.864 70.274 1.590 RESID 33 (T): H 7.620 7.620 7.950 -0.330 RESID 34 (V): N 121.967 121.967 120.985 0.982 RESID 34 (V): HA 4.139 4.139 4.115 0.024 RESID 34 (V): C 172.579 172.579 174.754 -2.175 RESID 34 (V): CA 63.032 63.032 60.927 2.105 RESID 34 (V): CB 32.594 32.594 35.109 -2.515 RESID 34 (V): H 8.308 8.308 8.163 0.145 RESID 35 (Y): N 129.550 129.550 122.549 7.001 RESID 35 (Y): HA 4.562 4.562 4.518 0.044 RESID 35 (Y): CA 58.660 58.660 57.068 1.592 RESID 35 (Y): CB 39.520 39.520 38.568 0.952 RESID 35 (Y): H 8.610 8.610 7.812 0.798 RESID 36 (K): N 129.360 129.360 121.890 7.470 RESID 36 (K): HA 4.411 4.411 4.336 0.075 RESID 36 (K): CA 55.626 55.626 56.620 -0.994 RESID 36 (K): CB 32.790 32.790 32.323 0.467 RESID 36 (K): H 8.509 8.509 8.747 -0.238 RESID 37 (G): N 109.150 109.150 107.823 1.327 RESID 37 (G): C 174.428 174.428 174.072 0.356 RESID 37 (G): CA 46.427 46.427 45.246 1.181 RESID 37 (G): H 6.819 6.819 8.068 -1.249 RESID 38 (G): N 110.780 110.780 109.303 1.477 RESID 38 (G): C 174.108 174.108 173.617 0.491 RESID 38 (G): CA 44.972 44.972 45.165 -0.193 RESID 38 (G): H 8.365 8.365 8.339 0.026 RESID 39 (D): N 120.800 120.800 116.273 4.527 RESID 39 (D): HA 4.789 4.789 4.697 0.092 RESID 39 (D): C 177.820 177.820 176.658 1.162 RESID 39 (D): CA 55.340 55.340 55.034 0.306 RESID 39 (D): CB 41.150 41.150 41.321 -0.171 RESID 39 (D): H 8.476 8.476 8.647 -0.171 RESID 40 (T): N 111.201 111.201 115.316 -4.115 RESID 40 (T): HA 3.753 3.753 4.430 -0.677 RESID 40 (T): C 175.526 175.526 175.944 -0.418 RESID 40 (T): CA 60.300 60.300 60.867 -0.567 RESID 40 (T): CB 71.278 71.278 67.233 4.045 RESID 40 (T): H 8.132 8.132 8.031 0.101 RESID 41 (V): N 125.014 125.014 116.366 8.648 RESID 41 (V): HA 3.831 3.831 4.132 -0.301 RESID 41 (V): C 174.100 174.100 176.399 -2.299 RESID 41 (V): CA 63.988 63.988 63.329 0.659 RESID 41 (V): CB 30.465 30.465 30.694 -0.229 RESID 41 (V): H 8.278 8.278 7.770 0.508 RESID 42 (T): N 121.970 121.970 116.472 5.498 RESID 42 (T): HA 4.603 4.603 4.027 0.576 RESID 42 (T): C 172.978 172.978 175.072 -2.094 RESID 42 (T): CA 60.166 60.166 64.174 -4.008 RESID 42 (T): CB 70.588 70.588 69.033 1.555 RESID 42 (T): H 7.849 7.849 7.875 -0.026 RESID 43 (L): N 122.979 122.979 125.129 -2.150 RESID 43 (L): HA 5.041 5.041 4.300 0.741 RESID 43 (L): CA 55.072 55.072 54.834 0.238 RESID 43 (L): CB 42.661 42.661 39.821 2.840 RESID 43 (L): H 8.310 8.310 8.395 -0.085 RESID 44 (N): N 124.579 124.579 121.934 2.645 RESID 44 (N): HA 5.135 5.135 4.694 0.441 RESID 44 (N): C 175.736 175.736 175.837 -0.101 RESID 44 (N): CA 50.814 50.814 52.565 -1.751 RESID 44 (N): CB 40.280 40.280 39.377 0.903 RESID 44 (N): H 9.542 9.542 8.242 1.300 RESID 45 (E): N 118.210 118.210 118.424 -0.214 RESID 45 (E): HA 4.088 4.088 4.055 0.033 RESID 45 (E): C 179.010 179.010 178.400 0.610 RESID 45 (E): CA 60.349 60.349 59.658 0.690 RESID 45 (E): CB 28.908 28.908 29.419 -0.511 RESID 45 (E): H 8.752 8.752 8.834 -0.082 RESID 46 (T): N 116.430 116.430 116.838 -0.408 RESID 46 (T): HA 4.114 4.114 4.088 0.026 RESID 46 (T): C 176.994 176.994 176.521 0.473 RESID 46 (T): CA 66.260 66.260 67.107 -0.847 RESID 46 (T): CB 68.270 68.270 68.432 -0.162 RESID 46 (T): H 8.043 8.043 8.012 0.031 RESID 47 (D): N 124.380 124.380 123.200 1.180 RESID 47 (D): HA 4.344 4.344 4.467 -0.123 RESID 47 (D): C 178.914 178.914 178.626 0.288 RESID 47 (D): CA 58.630 58.630 58.216 0.414 RESID 47 (D): CB 42.350 42.350 40.980 1.371 RESID 47 (D): H 8.475 8.475 8.493 -0.018 RESID 48 (L): N 116.889 116.889 118.804 -1.915 RESID 48 (L): HA 4.118 4.118 4.153 -0.035 RESID 48 (L): C 175.839 175.839 178.969 -3.130 RESID 48 (L): CA 57.432 57.432 57.743 -0.311 RESID 48 (L): CB 41.430 41.430 41.914 -0.484 RESID 48 (L): H 8.082 8.082 8.699 -0.617 RESID 49 (T): N 112.550 112.550 114.972 -2.422 RESID 49 (T): HA 4.310 4.310 4.224 0.086 RESID 49 (T): C 177.306 177.306 176.371 0.935 RESID 49 (T): CA 64.520 64.520 66.073 -1.553 RESID 49 (T): CB 69.525 69.525 68.806 0.719 RESID 49 (T): H 7.743 7.743 7.746 -0.003 RESID 50 (Q): N 121.570 121.570 121.163 0.407 RESID 50 (Q): HA 4.344 4.344 4.231 0.113 RESID 50 (Q): C 178.308 178.308 178.282 0.026 RESID 50 (Q): CA 58.630 58.630 58.343 0.287 RESID 50 (Q): CB 30.850 30.850 28.745 2.105 RESID 50 (Q): H 8.519 8.519 8.050 0.469 RESID 51 (I): N 120.320 120.320 121.325 -1.005 RESID 51 (I): HA 3.573 3.573 4.001 -0.428 RESID 51 (I): CA 69.155 69.155 66.310 2.845 RESID 51 (I): CB 35.659 35.659 35.684 -0.025 RESID 51 (I): H 8.663 8.663 8.777 -0.114 RESID 52 (P): HA 4.301 4.301 4.303 -0.002 RESID 52 (P): C 179.686 179.686 178.658 1.028 RESID 52 (P): CA 66.190 66.190 65.413 0.777 RESID 52 (P): CB 31.270 31.270 31.413 -0.143 RESID 53 (K): N 116.520 116.520 118.451 -1.931 RESID 53 (K): HA 4.231 4.231 4.210 0.021 RESID 53 (K): C 179.475 179.475 179.183 0.292 RESID 53 (K): CA 59.017 59.017 58.619 0.398 RESID 53 (K): CB 31.796 31.796 31.924 -0.128 RESID 53 (K): H 7.016 7.016 7.478 -0.462 RESID 54 (V): N 125.220 125.220 114.813 10.407 RESID 54 (V): HA 3.022 3.022 3.997 -0.975 RESID 54 (V): C 177.692 177.692 176.822 0.870 RESID 54 (V): CA 65.860 65.860 64.947 0.913 RESID 54 (V): CB 30.623 30.623 31.704 -1.081 RESID 54 (V): H 8.068 8.068 8.077 -0.009 RESID 55 (I): N 119.943 119.943 119.220 0.723 RESID 55 (I): HA 3.641 3.641 4.319 -0.678 RESID 55 (I): C 177.515 177.515 177.701 -0.186 RESID 55 (I): CA 66.896 66.896 63.869 3.027 RESID 55 (I): CB 38.500 38.500 39.026 -0.526 RESID 55 (I): H 7.589 7.589 7.438 0.151 RESID 56 (E): N 118.310 118.310 121.106 -2.796 RESID 56 (E): HA 4.010 4.010 4.025 -0.015 RESID 56 (E): C 178.518 178.518 179.268 -0.750 RESID 56 (E): CA 59.603 59.603 59.894 -0.291 RESID 56 (E): CB 29.776 29.776 29.703 0.073 RESID 56 (E): H 7.794 7.794 8.621 -0.827 RESID 57 (Y): N 120.510 120.510 119.371 1.139 RESID 57 (Y): HA 4.239 4.239 4.296 -0.057 RESID 57 (Y): C 178.919 178.919 177.684 1.235 RESID 57 (Y): CA 61.600 61.600 60.709 0.891 RESID 57 (Y): CB 39.060 39.060 38.094 0.966 RESID 57 (Y): H 8.495 8.495 8.622 -0.127 RESID 58 (C): N 117.760 117.760 118.029 -0.269 RESID 58 (C): HA 4.685 4.685 4.374 0.311 RESID 58 (C): C 177.217 177.217 176.248 0.969 RESID 58 (C): CA 52.020 52.020 61.142 -9.122 RESID 58 (C): CB 31.667 31.667 27.147 4.520 RESID 58 (C): H 8.672 8.672 7.984 0.688 RESID 59 (K): N 120.550 120.550 119.784 0.766 RESID 59 (K): HA 4.008 4.008 4.092 -0.084 RESID 59 (K): C 179.247 179.247 178.367 0.880 RESID 59 (K): CA 59.790 59.790 58.773 1.018 RESID 59 (K): CB 32.800 32.800 31.906 0.894 RESID 59 (K): H 8.481 8.481 8.319 0.162 RESID 60 (K): N 116.830 116.830 118.079 -1.249 RESID 60 (K): HA 4.166 4.166 4.193 -0.027 RESID 60 (K): C 176.432 176.432 177.251 -0.819 RESID 60 (K): CA 57.260 57.260 58.157 -0.897 RESID 60 (K): CB 33.760 33.760 33.050 0.710 RESID 60 (K): H 7.455 7.455 8.073 -0.618 RESID 61 (N): N 117.140 117.140 116.947 0.193 RESID 61 (N): HA 4.686 4.686 5.154 -0.468 RESID 61 (N): CA 51.300 51.300 50.893 0.407 RESID 61 (N): CB 40.208 40.208 38.327 1.881 RESID 61 (N): H 7.368 7.368 7.650 -0.282 RESID 62 (P): HA 4.227 4.227 4.413 -0.186 RESID 62 (P): C 177.511 177.511 177.824 -0.313 RESID 62 (P): CA 65.430 65.430 65.203 0.227 RESID 62 (P): CB 31.800 31.800 32.054 -0.255 RESID 63 (Q): N 114.045 114.045 113.477 0.568 RESID 63 (Q): HA 4.450 4.450 4.182 0.268 RESID 63 (Q): C 177.766 177.766 176.490 1.276 RESID 63 (Q): CA 56.200 56.200 56.568 -0.368 RESID 63 (Q): CB 28.200 28.200 28.994 -0.794 RESID 63 (Q): H 8.578 8.578 8.231 0.347 RESID 64 (K): N 119.960 119.960 120.299 -0.339 RESID 64 (K): HA 4.452 4.452 4.233 0.219 RESID 64 (K): C 176.151 176.151 175.282 0.869 RESID 64 (K): CA 55.660 55.660 55.792 -0.132 RESID 64 (K): CB 33.500 33.500 33.006 0.494 RESID 64 (K): H 7.628 7.628 7.759 -0.131 RESID 65 (N): N 120.139 120.139 118.314 1.825 RESID 65 (N): HA 4.807 4.807 4.707 0.100 RESID 65 (N): CA 54.070 54.070 52.461 1.609 RESID 65 (N): CB 38.070 38.070 39.790 -1.720 RESID 65 (N): H 8.936 8.936 8.472 0.464 RESID 66 (L): N 129.960 129.960 128.916 1.044 RESID 66 (L): HA 4.165 4.165 3.498 0.667 RESID 66 (L): C 176.948 176.948 177.610 -0.662 RESID 66 (L): CA 59.220 59.220 57.876 1.344 RESID 66 (L): CB 42.830 42.830 42.046 0.784 RESID 66 (L): H 8.939 8.939 8.407 0.532 RESID 67 (Y): N 115.770 115.770 115.372 0.398 RESID 67 (Y): HA 4.077 4.077 4.267 -0.190 RESID 67 (Y): C 178.731 178.731 177.772 0.959 RESID 67 (Y): CA 61.277 61.277 60.191 1.086 RESID 67 (Y): CB 36.768 36.768 38.019 -1.251 RESID 67 (Y): H 9.409 9.409 8.324 1.085 RESID 68 (T): N 112.470 112.470 116.516 -4.046 RESID 68 (T): HA 4.268 4.268 4.055 0.213 RESID 68 (T): C 176.104 176.104 176.718 -0.614 RESID 68 (T): CA 64.650 64.650 66.100 -1.450 RESID 68 (T): CB 70.268 70.268 68.314 1.954 RESID 68 (T): H 8.076 8.076 8.285 -0.209 RESID 69 (F): N 123.660 123.660 120.677 2.983 RESID 69 (F): HA 2.811 2.811 4.544 -1.733 RESID 69 (F): C 176.290 176.290 176.454 -0.164 RESID 69 (F): CA 61.510 61.510 57.114 4.396 RESID 69 (F): CB 39.610 39.610 37.559 2.051 RESID 69 (F): H 7.969 7.969 7.854 0.115 RESID 70 (K): N 113.530 113.530 119.598 -6.068 RESID 70 (K): HA 3.757 3.757 4.117 -0.360 RESID 70 (K): C 176.269 176.269 178.625 -2.356 RESID 70 (K): CA 57.840 57.840 57.498 0.342 RESID 70 (K): CB 32.520 32.520 32.408 0.112 RESID 70 (K): H 6.957 6.957 7.714 -0.757 RESID 71 (N): N 117.360 117.360 117.540 -0.180 RESID 71 (N): HA 4.652 4.652 4.551 0.101 RESID 71 (N): C 175.155 175.155 176.381 -1.226 RESID 71 (N): CA 53.273 53.273 54.959 -1.686 RESID 71 (N): CB 38.870 38.870 38.245 0.625 RESID 71 (N): H 7.488 7.488 7.957 -0.469 RESID 72 (Q): N 119.610 119.610 116.289 3.321 RESID 72 (Q): HA 4.202 4.202 4.252 -0.050 RESID 72 (Q): C 179.467 179.467 176.144 3.323 RESID 72 (Q): CA 56.160 56.160 56.329 -0.169 RESID 72 (Q): CB 29.460 29.460 28.991 0.469 RESID 72 (Q): H 7.611 7.611 7.968 -0.357 RESID 73 (A): N 125.130 125.130 123.956 1.174 RESID 73 (A): HA 4.198 4.198 4.517 -0.319 RESID 73 (A): C 177.907 177.907 175.566 2.341 RESID 73 (A): CA 52.761 52.761 51.546 1.215 RESID 73 (A): CB 19.028 19.028 19.617 -0.589 RESID 73 (A): H 8.072 8.072 7.384 0.688 RESID 74 (S): N 115.100 115.100 119.226 -4.126 RESID 74 (S): HA 4.344 4.344 4.689 -0.345 RESID 74 (S): C 174.562 174.562 173.706 0.856 RESID 74 (S): CA 58.640 58.640 58.148 0.492 RESID 74 (S): CB 63.660 63.660 64.392 -0.732 RESID 74 (S): H 8.114 8.114 8.765 -0.651 RESID 75 (N): N 120.950 120.950 122.659 -1.709 RESID 75 (N): HA 4.698 4.698 4.734 -0.036 RESID 75 (N): C 174.790 174.790 175.212 -0.422 RESID 75 (N): CA 53.340 53.340 54.647 -1.307 RESID 75 (N): CB 38.980 38.980 39.087 -0.107 RESID 75 (N): H 8.283 8.283 8.698 -0.415 RESID 76 (D): N 120.550 120.550 120.423 0.127 RESID 76 (D): HA 4.603 4.603 4.481 0.122 RESID 76 (D): C 175.588 175.588 174.694 0.894 RESID 76 (D): CA 53.940 53.940 54.230 -0.290 RESID 76 (D): CB 40.510 40.510 41.193 -0.683 RESID 76 (D): H 8.201 8.201 8.371 -0.170 RESID 77 (L): N 123.780 123.780 115.399 8.381 RESID 77 (L): HA 4.600 4.600 4.643 -0.043 RESID 77 (L): CA 52.980 52.980 52.026 0.954 RESID 77 (L): CB 41.850 41.850 43.538 -1.688 RESID 77 (L): H 8.021 8.021 7.163 0.858 RESID 78 (P): HA 4.417 4.417 4.477 -0.060 RESID 78 (P): C 176.058 176.058 176.918 -0.860 RESID 78 (P): CA 63.260 63.260 62.425 0.835 RESID 78 (P): CB 31.956 31.956 32.004 -0.048 N HA C CA CB H RESID 3 (E): 1.980 0.216 -0.653 -0.991 0.126 0.025 RESID 4 (S): 6.149 0.462 1.071 0.254 2.221 0.920 RESID 5 (A): -0.521 -0.103 -0.034 1.211 -0.974 -0.123 RESID 6 (K): -1.233 -0.686 0.402 -0.167 -0.040 -0.040 RESID 7 (D): 2.790 -0.127 0.955 1.052 -0.271 0.147 RESID 8 (M): 1.144 -0.006 1.150 -0.112 1.999 0.606 RESID 9 (T): -0.499 0.322 0.823 -0.403 2.053 1.648 RESID 10 (C): -4.099 0.471 0.224 -5.432 6.669 0.879 RESID 11 (Q): 1.754 -0.228 -0.471 0.148 0.565 0.337 RESID 12 (E): -2.238 -0.176 0.816 1.721 1.936 0.161 RESID 13 (F): -2.551 0.026 -1.570 -0.296 -0.115 -0.396 RESID 14 (I): 0.116 -0.093 1.073 -0.314 -0.562 0.022 RESID 15 (D): 0.867 0.002 -1.657 0.206 -1.515 -0.249 RESID 16 (L): 3.491 -0.247 0.579 -0.100 0.713 -0.142 RESID 17 (N): -0.100 -0.174 ----- 0.940 0.983 -1.121 RESID 18 (P): ----- 0.019 1.355 0.533 0.759 ----- RESID 19 (K): -2.335 -0.127 -2.006 -0.608 3.005 -0.359 RESID 20 (A): -5.596 -0.030 -1.925 -2.502 3.659 0.670 RESID 21 (M): -0.680 -0.316 0.012 1.741 0.565 -1.364 RESID 22 (T): -0.977 -0.173 ----- 0.759 -0.651 0.945 RESID 23 (P): ----- -0.681 0.080 -0.209 0.129 ----- RESID 24 (V): -3.157 -0.376 0.021 2.447 0.528 -0.077 RESID 25 (A): 0.281 -0.528 -0.279 0.751 0.302 0.276 RESID 26 (W): -1.868 -0.992 1.179 4.378 -1.114 1.269 RESID 27 (W): -2.184 -0.152 -0.833 1.480 0.265 -0.624 RESID 28 (M): -0.460 0.148 0.059 0.300 -1.782 -0.279 RESID 29 (L): -0.024 -0.360 1.533 -0.127 1.256 0.547 RESID 30 (H): 0.572 -0.492 0.977 -0.080 -1.254 -0.070 RESID 31 (E): 8.046 0.368 0.640 -1.188 -1.465 1.497 RESID 32 (E): -4.266 -0.098 -0.652 1.335 -1.794 0.798 RESID 33 (T): -3.780 0.132 0.695 -1.064 1.590 -0.330 RESID 34 (V): 0.982 0.024 -2.175 2.105 -2.515 0.145 RESID 35 (Y): 7.001 0.044 ----- 1.592 0.952 0.798 RESID 36 (K): 7.470 0.075 ----- -0.994 0.467 -0.238 RESID 37 (G): 1.327 ----- 0.356 1.181 ----- -1.249 RESID 38 (G): 1.477 ----- 0.491 -0.193 ----- 0.026 RESID 39 (D): 4.527 0.092 1.162 0.306 -0.171 -0.171 RESID 40 (T): -4.115 -0.677 -0.418 -0.567 4.045 0.101 RESID 41 (V): 8.648 -0.301 -2.299 0.659 -0.229 0.508 RESID 42 (T): 5.498 0.576 -2.094 -4.008 1.555 -0.026 RESID 43 (L): -2.150 0.741 ----- 0.238 2.840 -0.085 RESID 44 (N): 2.645 0.441 -0.101 -1.751 0.903 1.300 RESID 45 (E): -0.214 0.033 0.610 0.690 -0.511 -0.082 RESID 46 (T): -0.408 0.026 0.473 -0.847 -0.162 0.031 RESID 47 (D): 1.180 -0.123 0.288 0.414 1.371 -0.018 RESID 48 (L): -1.915 -0.035 -3.130 -0.311 -0.484 -0.617 RESID 49 (T): -2.422 0.086 0.935 -1.553 0.719 -0.003 RESID 50 (Q): 0.407 0.113 0.026 0.287 2.105 0.469 RESID 51 (I): -1.005 -0.428 ----- 2.845 -0.025 -0.114 RESID 52 (P): ----- -0.002 1.028 0.777 -0.143 ----- RESID 53 (K): -1.931 0.021 0.292 0.398 -0.128 -0.462 RESID 54 (V): 10.407 -0.975 0.870 0.913 -1.081 -0.009 RESID 55 (I): 0.723 -0.678 -0.186 3.027 -0.526 0.151 RESID 56 (E): -2.796 -0.015 -0.750 -0.291 0.073 -0.827 RESID 57 (Y): 1.139 -0.057 1.235 0.891 0.966 -0.127 RESID 58 (C): -0.269 0.311 0.969 -9.122 4.520 0.688 RESID 59 (K): 0.766 -0.084 0.880 1.018 0.894 0.162 RESID 60 (K): -1.249 -0.027 -0.819 -0.897 0.710 -0.618 RESID 61 (N): 0.193 -0.468 ----- 0.407 1.881 -0.282 RESID 62 (P): ----- -0.186 -0.313 0.227 -0.255 ----- RESID 63 (Q): 0.568 0.268 1.276 -0.368 -0.794 0.347 RESID 64 (K): -0.339 0.219 0.869 -0.132 0.494 -0.131 RESID 65 (N): 1.825 0.100 ----- 1.609 -1.720 0.464 RESID 66 (L): 1.044 0.667 -0.662 1.344 0.784 0.532 RESID 67 (Y): 0.398 -0.190 0.959 1.086 -1.251 1.085 RESID 68 (T): -4.046 0.213 -0.614 -1.450 1.954 -0.209 RESID 69 (F): 2.983 -1.733 -0.164 4.396 2.051 0.115 RESID 70 (K): -6.068 -0.360 -2.356 0.342 0.112 -0.757 RESID 71 (N): -0.180 0.101 -1.226 -1.686 0.625 -0.469 RESID 72 (Q): 3.321 -0.050 3.323 -0.169 0.469 -0.357 RESID 73 (A): 1.174 -0.319 2.341 1.215 -0.589 0.688 RESID 74 (S): -4.126 -0.345 0.856 0.492 -0.732 -0.651 RESID 75 (N): -1.709 -0.036 -0.422 -1.307 -0.107 -0.415 RESID 76 (D): 0.127 0.122 0.894 -0.290 -0.683 -0.170 RESID 77 (L): 8.381 -0.043 ----- 0.954 -1.688 0.858 RESID 78 (P): ----- -0.060 -0.860 0.835 -0.048 ----- DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 72 Average Difference: -0.420 +/- 3.375 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 79 Average Difference: 0.080 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 68 Average Difference: -0.065 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.817 ppm Count: 77 Average Difference: -0.135 +/- 1.824 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 75 Average Difference: -0.460 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 72 Average Difference: -0.090 +/- 0.608 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.635 0.805 RESID 2 (N): HA 4.660 4.660 4.617 0.043 RESID 2 (N): C 174.884 174.884 174.951 -0.067 RESID 2 (N): CA 53.730 53.730 54.219 -0.489 RESID 2 (N): CB 38.500 38.500 38.163 0.337 RESID 2 (N): H 8.869 8.869 8.953 -0.084 RESID 3 (E): N 121.390 121.390 120.609 0.781 RESID 3 (E): HA 4.416 4.416 4.353 0.063 RESID 3 (E): C 175.916 175.916 176.261 -0.345 RESID 3 (E): CA 56.300 56.300 56.465 -0.165 RESID 3 (E): CB 29.810 29.810 30.510 -0.700 RESID 3 (E): H 8.560 8.560 8.364 0.196 RESID 4 (S): N 118.190 118.190 115.635 2.555 RESID 4 (S): HA 4.716 4.716 4.600 0.116 RESID 4 (S): C 175.686 175.686 174.011 1.675 RESID 4 (S): CA 57.890 57.890 56.526 1.364 RESID 4 (S): CB 65.080 65.080 63.389 1.690 RESID 4 (S): H 8.802 8.802 8.355 0.447 RESID 5 (A): N 128.990 128.990 129.155 -0.165 RESID 5 (A): HA 4.142 4.142 4.203 -0.061 RESID 5 (A): C 179.112 179.112 179.259 -0.147 RESID 5 (A): CA 55.880 55.880 54.252 1.628 RESID 5 (A): CB 18.110 18.110 19.175 -1.065 RESID 5 (A): H 8.992 8.992 8.991 0.001 RESID 6 (K): N 114.810 114.810 115.993 -1.183 RESID 6 (K): HA 3.221 3.221 2.601 0.620 RESID 6 (K): C 177.448 177.448 176.776 0.672 RESID 6 (K): CA 57.740 57.740 58.248 -0.507 RESID 6 (K): CB 31.830 31.830 31.979 -0.149 RESID 6 (K): H 7.776 7.776 7.813 -0.037 RESID 7 (D): N 119.190 119.190 116.069 3.121 RESID 7 (D): HA 4.748 4.748 4.816 -0.068 RESID 7 (D): C 176.254 176.254 175.213 1.041 RESID 7 (D): CA 53.800 53.800 52.578 1.222 RESID 7 (D): CB 41.560 41.560 41.535 0.025 RESID 7 (D): H 7.744 7.744 7.723 0.021 RESID 8 (M): N 122.540 122.540 121.203 1.337 RESID 8 (M): HA 4.502 4.502 4.408 0.094 RESID 8 (M): C 176.932 176.932 175.660 1.272 RESID 8 (M): CA 56.390 56.390 56.493 -0.103 RESID 8 (M): CB 35.300 35.300 33.201 2.099 RESID 8 (M): H 7.925 7.925 7.357 0.568 RESID 9 (T): N 121.410 121.410 121.811 -0.401 RESID 9 (T): HA 4.794 4.794 4.334 0.460 RESID 9 (T): C 176.198 176.198 175.166 1.032 RESID 9 (T): CA 61.960 61.960 62.478 -0.518 RESID 9 (T): CB 72.200 72.200 70.349 1.851 RESID 9 (T): H 9.927 9.927 8.212 1.715 RESID 10 (C): N 121.150 121.150 125.388 -4.238 RESID 10 (C): HA 4.685 4.685 4.248 0.437 RESID 10 (C): C 177.324 177.324 177.118 0.206 RESID 10 (C): CA 56.970 56.970 62.507 -5.537 RESID 10 (C): CB 32.440 32.440 25.869 6.571 RESID 10 (C): H 9.765 9.765 8.815 0.950 RESID 11 (Q): N 121.360 121.360 119.701 1.659 RESID 11 (Q): HA 3.894 3.894 4.101 -0.207 RESID 11 (Q): C 176.902 176.902 177.614 -0.712 RESID 11 (Q): CA 58.680 58.680 58.513 0.167 RESID 11 (Q): CB 28.900 28.900 28.169 0.730 RESID 11 (Q): H 8.583 8.583 8.417 0.166 RESID 12 (E): N 117.090 117.090 119.319 -2.229 RESID 12 (E): HA 3.983 3.983 4.156 -0.173 RESID 12 (E): C 179.763 179.763 178.956 0.807 RESID 12 (E): CA 59.528 59.528 57.750 1.778 RESID 12 (E): CB 31.830 31.830 29.906 1.924 RESID 12 (E): H 7.867 7.867 7.694 0.173 RESID 13 (F): N 119.630 119.630 122.478 -2.848 RESID 13 (F): HA 4.269 4.269 4.245 0.024 RESID 13 (F): C 176.432 176.432 178.024 -1.592 RESID 13 (F): CA 61.150 61.150 61.314 -0.164 RESID 13 (F): CB 39.520 39.520 39.592 -0.072 RESID 13 (F): H 8.182 8.182 8.638 -0.456 RESID 14 (I): N 114.180 114.180 113.987 0.193 RESID 14 (I): HA 3.761 3.761 3.737 0.024 RESID 14 (I): C 177.089 177.089 175.954 1.135 RESID 14 (I): CA 63.030 63.030 63.261 -0.231 RESID 14 (I): CB 36.740 36.740 37.192 -0.452 RESID 14 (I): H 8.191 8.191 8.126 0.065 RESID 15 (D): N 120.260 120.260 119.318 0.942 RESID 15 (D): HA 4.716 4.716 4.710 0.006 RESID 15 (D): C 174.697 174.697 176.316 -1.619 RESID 15 (D): CA 54.080 54.080 53.806 0.274 RESID 15 (D): CB 40.810 40.810 42.368 -1.558 RESID 15 (D): H 7.478 7.478 7.709 -0.231 RESID 16 (L): N 122.985 122.985 119.483 3.502 RESID 16 (L): HA 4.067 4.067 4.348 -0.281 RESID 16 (L): C 176.710 176.710 176.218 0.492 RESID 16 (L): CA 55.028 55.028 55.078 -0.050 RESID 16 (L): CB 43.370 43.370 42.696 0.674 RESID 16 (L): H 7.226 7.226 7.390 -0.164 RESID 17 (N): N 119.620 119.620 119.473 0.147 RESID 17 (N): HA 4.634 4.634 4.788 -0.154 RESID 17 (N): CA 52.048 52.048 51.333 0.715 RESID 17 (N): CB 39.480 39.480 38.644 0.836 RESID 17 (N): H 7.265 7.265 8.394 -1.129 RESID 18 (P): HA 4.137 4.137 4.166 -0.029 RESID 18 (P): C 179.247 179.247 177.846 1.401 RESID 18 (P): CA 65.370 65.370 64.618 0.752 RESID 18 (P): CB 32.610 32.610 31.947 0.663 RESID 19 (K): N 116.450 116.450 119.013 -2.563 RESID 19 (K): HA 3.856 3.856 3.966 -0.110 RESID 19 (K): C 176.995 176.995 178.928 -1.933 RESID 19 (K): CA 59.080 59.080 59.604 -0.524 RESID 19 (K): CB 34.940 34.940 32.014 2.926 RESID 19 (K): H 8.445 8.445 8.857 -0.412 RESID 20 (A): N 116.170 116.170 121.275 -5.105 RESID 20 (A): HA 4.255 4.255 4.369 -0.114 RESID 20 (A): C 177.511 177.511 179.334 -1.823 RESID 20 (A): CA 51.640 51.640 53.759 -2.119 RESID 20 (A): CB 21.660 21.660 18.013 3.647 RESID 20 (A): H 8.400 8.400 7.774 0.626 RESID 21 (M): N 117.850 117.850 119.224 -1.374 RESID 21 (M): HA 3.645 3.645 4.029 -0.384 RESID 21 (M): C 177.511 177.511 177.451 0.060 RESID 21 (M): CA 61.418 61.418 59.851 1.567 RESID 21 (M): CB 33.220 33.220 32.656 0.565 RESID 21 (M): H 7.206 7.206 8.248 -1.042 RESID 22 (T): N 114.690 114.690 115.393 -0.703 RESID 22 (T): HA 4.115 4.115 4.326 -0.211 RESID 22 (T): CA 69.550 69.550 68.278 1.272 RESID 22 (T): CB 65.700 65.700 66.295 -0.595 RESID 22 (T): H 8.695 8.695 7.821 0.874 RESID 23 (P): HA 3.550 3.550 4.283 -0.733 RESID 23 (P): C 178.637 178.637 178.862 -0.225 RESID 23 (P): CA 65.770 65.770 65.968 -0.198 RESID 23 (P): CB 31.182 31.182 31.075 0.107 RESID 24 (V): N 115.820 115.820 118.448 -2.628 RESID 24 (V): HA 3.675 3.675 3.982 -0.307 RESID 24 (V): C 177.464 177.464 177.645 -0.181 RESID 24 (V): CA 67.490 67.490 65.372 2.118 RESID 24 (V): CB 31.970 31.970 31.890 0.080 RESID 24 (V): H 7.441 7.441 7.606 -0.165 RESID 25 (A): N 122.670 122.670 122.857 -0.187 RESID 25 (A): HA 3.783 3.783 4.051 -0.268 RESID 25 (A): C 178.497 178.497 178.995 -0.498 RESID 25 (A): CA 55.620 55.620 55.391 0.229 RESID 25 (A): CB 18.852 18.852 18.314 0.538 RESID 25 (A): H 8.805 8.805 8.613 0.192 RESID 26 (W): N 118.270 118.270 121.413 -3.143 RESID 26 (W): HA 3.709 3.709 4.453 -0.744 RESID 26 (W): C 178.309 178.309 177.522 0.787 RESID 26 (W): CA 63.940 63.940 60.498 3.442 RESID 26 (W): CB 29.740 29.740 29.886 -0.146 RESID 26 (W): H 9.181 9.181 8.370 0.811 RESID 27 (W): N 119.740 119.740 121.640 -1.900 RESID 27 (W): HA 4.118 4.118 3.595 0.522 RESID 27 (W): C 177.511 177.511 177.715 -0.204 RESID 27 (W): CA 60.588 60.588 58.588 2.000 RESID 27 (W): CB 30.021 30.021 29.145 0.876 RESID 27 (W): H 8.527 8.527 8.877 -0.350 RESID 28 (M): N 119.130 119.130 118.185 0.945 RESID 28 (M): HA 3.618 3.618 3.511 0.107 RESID 28 (M): C 177.587 177.587 177.564 0.023 RESID 28 (M): CA 58.540 58.540 57.917 0.623 RESID 28 (M): CB 29.392 29.392 31.615 -2.223 RESID 28 (M): H 7.756 7.756 7.464 0.292 RESID 29 (L): N 117.820 117.820 116.129 1.691 RESID 29 (L): HA 3.559 3.559 4.037 -0.478 RESID 29 (L): C 179.417 179.417 177.915 1.502 RESID 29 (L): CA 57.043 57.043 56.806 0.236 RESID 29 (L): CB 42.676 42.676 42.188 0.488 RESID 29 (L): H 7.838 7.838 7.232 0.606 RESID 30 (H): N 113.790 113.790 116.024 -2.234 RESID 30 (H): HA 4.059 4.059 4.912 -0.853 RESID 30 (H): C 176.289 176.289 174.234 2.055 RESID 30 (H): CA 56.030 56.030 53.188 2.841 RESID 30 (H): CB 29.216 29.216 28.269 0.947 RESID 30 (H): H 7.757 7.757 7.840 -0.083 RESID 31 (E): N 125.870 125.870 124.331 1.539 RESID 31 (E): HA 4.450 4.450 4.258 0.192 RESID 31 (E): C 176.775 176.775 177.277 -0.502 RESID 31 (E): CA 56.160 56.160 57.219 -1.059 RESID 31 (E): CB 28.386 28.386 30.404 -2.018 RESID 31 (E): H 8.916 8.916 8.412 0.504 RESID 32 (E): N 116.185 116.185 122.420 -6.235 RESID 32 (E): HA 3.563 3.563 4.177 -0.614 RESID 32 (E): C 174.994 174.994 177.673 -2.679 RESID 32 (E): CA 58.090 58.090 58.175 -0.085 RESID 32 (E): CB 26.783 26.783 28.744 -1.961 RESID 32 (E): H 9.330 9.330 8.690 0.640 RESID 33 (T): N 110.202 110.202 112.993 -2.791 RESID 33 (T): HA 4.696 4.696 4.166 0.530 RESID 33 (T): C 173.529 173.529 174.188 -0.659 RESID 33 (T): CA 60.129 60.129 61.836 -1.707 RESID 33 (T): CB 71.864 71.864 67.246 4.618 RESID 33 (T): H 7.620 7.620 7.880 -0.261 RESID 34 (V): N 121.967 121.967 120.247 1.720 RESID 34 (V): HA 4.139 4.139 3.383 0.756 RESID 34 (V): C 172.579 172.579 174.520 -1.941 RESID 34 (V): CA 63.032 63.032 62.892 0.140 RESID 34 (V): CB 32.594 32.594 31.825 0.769 RESID 34 (V): H 8.308 8.308 7.521 0.787 RESID 35 (Y): N 129.550 129.550 124.229 5.321 RESID 35 (Y): HA 4.562 4.562 4.545 0.017 RESID 35 (Y): CA 58.660 58.660 57.213 1.447 RESID 35 (Y): CB 39.520 39.520 38.787 0.733 RESID 35 (Y): H 8.610 8.610 8.210 0.400 RESID 36 (K): N 129.360 129.360 121.765 7.595 RESID 36 (K): HA 4.411 4.411 4.529 -0.118 RESID 36 (K): CA 55.626 55.626 56.279 -0.653 RESID 36 (K): CB 32.790 32.790 32.893 -0.103 RESID 36 (K): H 8.509 8.509 8.770 -0.261 RESID 37 (G): N 109.150 109.150 107.121 2.029 RESID 37 (G): C 174.428 174.428 174.461 -0.033 RESID 37 (G): CA 46.427 46.427 45.625 0.802 RESID 37 (G): H 6.819 6.819 8.661 -1.842 RESID 38 (G): N 110.780 110.780 108.202 2.578 RESID 38 (G): C 174.108 174.108 172.011 2.097 RESID 38 (G): CA 44.972 44.972 45.443 -0.471 RESID 38 (G): H 8.365 8.365 7.708 0.657 RESID 39 (D): N 120.800 120.800 117.903 2.897 RESID 39 (D): HA 4.789 4.789 4.887 -0.098 RESID 39 (D): C 177.820 177.820 177.718 0.102 RESID 39 (D): CA 55.340 55.340 53.649 1.691 RESID 39 (D): CB 41.150 41.150 40.630 0.520 RESID 39 (D): H 8.476 8.476 8.359 0.117 RESID 40 (T): N 111.201 111.201 115.633 -4.432 RESID 40 (T): HA 3.753 3.753 4.050 -0.297 RESID 40 (T): C 175.526 175.526 175.460 0.066 RESID 40 (T): CA 60.300 60.300 62.529 -2.229 RESID 40 (T): CB 71.278 71.278 66.962 4.316 RESID 40 (T): H 8.132 8.132 7.780 0.352 RESID 41 (V): N 125.014 125.014 116.692 8.322 RESID 41 (V): HA 3.831 3.831 4.434 -0.603 RESID 41 (V): C 174.100 174.100 176.783 -2.683 RESID 41 (V): CA 63.988 63.988 63.475 0.513 RESID 41 (V): CB 30.465 30.465 31.883 -1.418 RESID 41 (V): H 8.278 8.278 7.757 0.521 RESID 42 (T): N 121.970 121.970 115.254 6.716 RESID 42 (T): HA 4.603 4.603 4.184 0.419 RESID 42 (T): C 172.978 172.978 174.434 -1.456 RESID 42 (T): CA 60.166 60.166 63.430 -3.264 RESID 42 (T): CB 70.588 70.588 69.648 0.940 RESID 42 (T): H 7.849 7.849 7.692 0.157 RESID 43 (L): N 122.979 122.979 123.915 -0.936 RESID 43 (L): HA 5.041 5.041 4.571 0.470 RESID 43 (L): CA 55.072 55.072 54.898 0.174 RESID 43 (L): CB 42.661 42.661 42.700 -0.039 RESID 43 (L): H 8.310 8.310 8.417 -0.107 RESID 44 (N): N 124.579 124.579 118.839 5.740 RESID 44 (N): HA 5.135 5.135 4.841 0.294 RESID 44 (N): C 175.736 175.736 175.052 0.684 RESID 44 (N): CA 50.814 50.814 51.904 -1.090 RESID 44 (N): CB 40.280 40.280 40.189 0.091 RESID 44 (N): H 9.542 9.542 7.899 1.643 RESID 45 (E): N 118.210 118.210 118.722 -0.512 RESID 45 (E): HA 4.088 4.088 4.082 0.006 RESID 45 (E): C 179.010 179.010 178.284 0.726 RESID 45 (E): CA 60.349 60.349 59.941 0.408 RESID 45 (E): CB 28.908 28.908 29.373 -0.465 RESID 45 (E): H 8.752 8.752 8.892 -0.140 RESID 46 (T): N 116.430 116.430 117.798 -1.368 RESID 46 (T): HA 4.114 4.114 3.972 0.142 RESID 46 (T): C 176.994 176.994 176.002 0.992 RESID 46 (T): CA 66.260 66.260 67.515 -1.255 RESID 46 (T): CB 68.270 68.270 68.670 -0.400 RESID 46 (T): H 8.043 8.043 7.783 0.260 RESID 47 (D): N 124.380 124.380 122.335 2.045 RESID 47 (D): HA 4.344 4.344 4.408 -0.064 RESID 47 (D): C 178.914 178.914 178.431 0.483 RESID 47 (D): CA 58.630 58.630 57.523 1.107 RESID 47 (D): CB 42.350 42.350 40.942 1.408 RESID 47 (D): H 8.475 8.475 8.566 -0.091 RESID 48 (L): N 116.889 116.889 118.741 -1.852 RESID 48 (L): HA 4.118 4.118 4.088 0.030 RESID 48 (L): C 175.839 175.839 179.253 -3.414 RESID 48 (L): CA 57.432 57.432 57.867 -0.435 RESID 48 (L): CB 41.430 41.430 42.023 -0.593 RESID 48 (L): H 8.082 8.082 8.403 -0.321 RESID 49 (T): N 112.550 112.550 115.019 -2.469 RESID 49 (T): HA 4.310 4.310 4.109 0.201 RESID 49 (T): C 177.306 177.306 176.494 0.812 RESID 49 (T): CA 64.520 64.520 66.120 -1.600 RESID 49 (T): CB 69.525 69.525 68.920 0.605 RESID 49 (T): H 7.743 7.743 7.900 -0.157 RESID 50 (Q): N 121.570 121.570 120.483 1.087 RESID 50 (Q): HA 4.344 4.344 4.245 0.099 RESID 50 (Q): C 178.308 178.308 178.312 -0.004 RESID 50 (Q): CA 58.630 58.630 57.836 0.794 RESID 50 (Q): CB 30.850 30.850 28.275 2.575 RESID 50 (Q): H 8.519 8.519 8.190 0.329 RESID 51 (I): N 120.320 120.320 120.535 -0.215 RESID 51 (I): HA 3.573 3.573 3.978 -0.405 RESID 51 (I): CA 69.155 69.155 64.698 4.457 RESID 51 (I): CB 35.659 35.659 34.414 1.245 RESID 51 (I): H 8.663 8.663 8.296 0.367 RESID 52 (P): HA 4.301 4.301 4.320 -0.019 RESID 52 (P): C 179.686 179.686 178.744 0.942 RESID 52 (P): CA 66.190 66.190 65.551 0.639 RESID 52 (P): CB 31.270 31.270 31.383 -0.113 RESID 53 (K): N 116.520 116.520 118.376 -1.856 RESID 53 (K): HA 4.231 4.231 4.229 0.002 RESID 53 (K): C 179.475 179.475 179.084 0.391 RESID 53 (K): CA 59.017 59.017 58.611 0.406 RESID 53 (K): CB 31.796 31.796 31.913 -0.117 RESID 53 (K): H 7.016 7.016 7.533 -0.517 RESID 54 (V): N 125.220 125.220 115.804 9.416 RESID 54 (V): HA 3.022 3.022 4.064 -1.042 RESID 54 (V): C 177.692 177.692 177.539 0.153 RESID 54 (V): CA 65.860 65.860 65.159 0.702 RESID 54 (V): CB 30.623 30.623 30.886 -0.263 RESID 54 (V): H 8.068 8.068 8.394 -0.326 RESID 55 (I): N 119.943 119.943 121.935 -1.992 RESID 55 (I): HA 3.641 3.641 4.179 -0.538 RESID 55 (I): C 177.515 177.515 177.907 -0.392 RESID 55 (I): CA 66.896 66.896 65.368 1.528 RESID 55 (I): CB 38.500 38.500 38.122 0.378 RESID 55 (I): H 7.589 7.589 7.416 0.173 RESID 56 (E): N 118.310 118.310 120.921 -2.611 RESID 56 (E): HA 4.010 4.010 4.034 -0.024 RESID 56 (E): C 178.518 178.518 179.293 -0.775 RESID 56 (E): CA 59.603 59.603 59.848 -0.245 RESID 56 (E): CB 29.776 29.776 29.669 0.107 RESID 56 (E): H 7.794 7.794 8.695 -0.901 RESID 57 (Y): N 120.510 120.510 119.580 0.930 RESID 57 (Y): HA 4.239 4.239 4.328 -0.089 RESID 57 (Y): C 178.919 178.919 177.864 1.055 RESID 57 (Y): CA 61.600 61.600 59.977 1.623 RESID 57 (Y): CB 39.060 39.060 37.923 1.137 RESID 57 (Y): H 8.495 8.495 8.629 -0.134 RESID 58 (C): N 117.760 117.760 117.890 -0.130 RESID 58 (C): HA 4.685 4.685 4.350 0.335 RESID 58 (C): C 177.217 177.217 176.517 0.700 RESID 58 (C): CA 52.020 52.020 61.470 -9.450 RESID 58 (C): CB 31.667 31.667 27.250 4.417 RESID 58 (C): H 8.672 8.672 7.821 0.851 RESID 59 (K): N 120.550 120.550 120.472 0.078 RESID 59 (K): HA 4.008 4.008 4.138 -0.130 RESID 59 (K): C 179.247 179.247 178.330 0.917 RESID 59 (K): CA 59.790 59.790 58.745 1.044 RESID 59 (K): CB 32.800 32.800 32.167 0.633 RESID 59 (K): H 8.481 8.481 8.539 -0.058 RESID 60 (K): N 116.830 116.830 118.068 -1.238 RESID 60 (K): HA 4.166 4.166 4.252 -0.086 RESID 60 (K): C 176.432 176.432 177.431 -0.999 RESID 60 (K): CA 57.260 57.260 58.060 -0.800 RESID 60 (K): CB 33.760 33.760 33.151 0.609 RESID 60 (K): H 7.455 7.455 8.097 -0.642 RESID 61 (N): N 117.140 117.140 118.577 -1.437 RESID 61 (N): HA 4.686 4.686 5.229 -0.543 RESID 61 (N): CA 51.300 51.300 51.006 0.294 RESID 61 (N): CB 40.208 40.208 39.291 0.917 RESID 61 (N): H 7.368 7.368 7.810 -0.442 RESID 62 (P): HA 4.227 4.227 4.465 -0.238 RESID 62 (P): C 177.511 177.511 177.563 -0.052 RESID 62 (P): CA 65.430 65.430 64.755 0.674 RESID 62 (P): CB 31.800 31.800 32.127 -0.327 RESID 63 (Q): N 114.045 114.045 113.944 0.101 RESID 63 (Q): HA 4.450 4.450 4.196 0.254 RESID 63 (Q): C 177.766 177.766 176.080 1.686 RESID 63 (Q): CA 56.200 56.200 56.945 -0.745 RESID 63 (Q): CB 28.200 28.200 28.738 -0.538 RESID 63 (Q): H 8.578 8.578 8.330 0.248 RESID 64 (K): N 119.960 119.960 120.539 -0.579 RESID 64 (K): HA 4.452 4.452 4.192 0.260 RESID 64 (K): C 176.151 176.151 175.503 0.648 RESID 64 (K): CA 55.660 55.660 55.882 -0.222 RESID 64 (K): CB 33.500 33.500 32.960 0.540 RESID 64 (K): H 7.628 7.628 7.591 0.037 RESID 65 (N): N 120.139 120.139 117.582 2.557 RESID 65 (N): HA 4.807 4.807 4.497 0.310 RESID 65 (N): CA 54.070 54.070 53.217 0.853 RESID 65 (N): CB 38.070 38.070 39.412 -1.342 RESID 65 (N): H 8.936 8.936 8.246 0.690 RESID 66 (L): N 129.960 129.960 123.429 6.531 RESID 66 (L): HA 4.165 4.165 3.689 0.476 RESID 66 (L): C 176.948 176.948 177.525 -0.577 RESID 66 (L): CA 59.220 59.220 56.503 2.717 RESID 66 (L): CB 42.830 42.830 42.206 0.624 RESID 66 (L): H 8.939 8.939 8.018 0.921 RESID 67 (Y): N 115.770 115.770 116.715 -0.945 RESID 67 (Y): HA 4.077 4.077 4.298 -0.221 RESID 67 (Y): C 178.731 178.731 177.998 0.733 RESID 67 (Y): CA 61.277 61.277 60.110 1.167 RESID 67 (Y): CB 36.768 36.768 38.245 -1.477 RESID 67 (Y): H 9.409 9.409 7.949 1.460 RESID 68 (T): N 112.470 112.470 117.002 -4.532 RESID 68 (T): HA 4.268 4.268 4.072 0.196 RESID 68 (T): C 176.104 176.104 176.642 -0.538 RESID 68 (T): CA 64.650 64.650 65.478 -0.828 RESID 68 (T): CB 70.268 70.268 68.483 1.785 RESID 68 (T): H 8.076 8.076 8.297 -0.221 RESID 69 (F): N 123.660 123.660 118.800 4.860 RESID 69 (F): HA 2.811 2.811 4.419 -1.608 RESID 69 (F): C 176.290 176.290 176.740 -0.450 RESID 69 (F): CA 61.510 61.510 57.754 3.756 RESID 69 (F): CB 39.610 39.610 37.730 1.880 RESID 69 (F): H 7.969 7.969 7.791 0.178 RESID 70 (K): N 113.530 113.530 120.033 -6.503 RESID 70 (K): HA 3.757 3.757 4.092 -0.335 RESID 70 (K): C 176.269 176.269 178.357 -2.088 RESID 70 (K): CA 57.840 57.840 57.906 -0.066 RESID 70 (K): CB 32.520 32.520 32.634 -0.114 RESID 70 (K): H 6.957 6.957 7.957 -1.000 RESID 71 (N): N 117.360 117.360 118.185 -0.825 RESID 71 (N): HA 4.652 4.652 4.502 0.150 RESID 71 (N): C 175.155 175.155 177.593 -2.438 RESID 71 (N): CA 53.273 53.273 55.521 -2.248 RESID 71 (N): CB 38.870 38.870 38.448 0.422 RESID 71 (N): H 7.488 7.488 8.327 -0.839 RESID 72 (Q): N 119.610 119.610 118.368 1.242 RESID 72 (Q): HA 4.202 4.202 4.306 -0.104 RESID 72 (Q): C 179.467 179.467 176.760 2.707 RESID 72 (Q): CA 56.160 56.160 57.698 -1.538 RESID 72 (Q): CB 29.460 29.460 28.556 0.904 RESID 72 (Q): H 7.611 7.611 8.502 -0.891 RESID 73 (A): N 125.130 125.130 122.194 2.936 RESID 73 (A): HA 4.198 4.198 4.615 -0.417 RESID 73 (A): C 177.907 177.907 176.621 1.286 RESID 73 (A): CA 52.761 52.761 50.923 1.838 RESID 73 (A): CB 19.028 19.028 19.743 -0.715 RESID 73 (A): H 8.072 8.072 7.697 0.375 RESID 74 (S): N 115.100 115.100 117.101 -2.001 RESID 74 (S): HA 4.344 4.344 4.431 -0.087 RESID 74 (S): C 174.562 174.562 174.107 0.455 RESID 74 (S): CA 58.640 58.640 59.164 -0.524 RESID 74 (S): CB 63.660 63.660 62.375 1.285 RESID 74 (S): H 8.114 8.114 8.155 -0.041 RESID 75 (N): N 120.950 120.950 122.312 -1.362 RESID 75 (N): HA 4.698 4.698 4.828 -0.130 RESID 75 (N): C 174.790 174.790 175.410 -0.620 RESID 75 (N): CA 53.340 53.340 53.626 -0.286 RESID 75 (N): CB 38.980 38.980 39.572 -0.591 RESID 75 (N): H 8.283 8.283 8.282 0.001 RESID 76 (D): N 120.550 120.550 119.144 1.406 RESID 76 (D): HA 4.603 4.603 4.036 0.567 RESID 76 (D): C 175.588 175.588 174.641 0.947 RESID 76 (D): CA 53.940 53.940 56.001 -2.061 RESID 76 (D): CB 40.510 40.510 40.624 -0.114 RESID 76 (D): H 8.201 8.201 8.617 -0.416 RESID 77 (L): N 123.780 123.780 113.802 9.978 RESID 77 (L): HA 4.600 4.600 4.772 -0.172 RESID 77 (L): CA 52.980 52.980 51.442 1.538 RESID 77 (L): CB 41.850 41.850 43.166 -1.317 RESID 77 (L): H 8.021 8.021 7.424 0.597 RESID 78 (P): HA 4.417 4.417 4.515 -0.098 RESID 78 (P): C 176.058 176.058 176.288 -0.230 RESID 78 (P): CA 63.260 63.260 62.611 0.649 RESID 78 (P): CB 31.956 31.956 32.792 -0.836 N HA C CA CB H RESID 3 (E): 0.781 0.063 -0.345 -0.165 -0.700 0.196 RESID 4 (S): 2.555 0.116 1.675 1.364 1.690 0.447 RESID 5 (A): -0.165 -0.061 -0.147 1.628 -1.065 0.001 RESID 6 (K): -1.183 0.620 0.672 -0.507 -0.149 -0.037 RESID 7 (D): 3.121 -0.068 1.041 1.222 0.025 0.021 RESID 8 (M): 1.337 0.094 1.272 -0.103 2.099 0.568 RESID 9 (T): -0.401 0.460 1.032 -0.518 1.851 1.715 RESID 10 (C): -4.238 0.437 0.206 -5.537 6.571 0.950 RESID 11 (Q): 1.659 -0.207 -0.712 0.167 0.730 0.166 RESID 12 (E): -2.229 -0.173 0.807 1.778 1.924 0.173 RESID 13 (F): -2.848 0.024 -1.592 -0.164 -0.072 -0.456 RESID 14 (I): 0.193 0.024 1.135 -0.231 -0.452 0.065 RESID 15 (D): 0.942 0.006 -1.619 0.274 -1.558 -0.231 RESID 16 (L): 3.502 -0.281 0.492 -0.050 0.674 -0.164 RESID 17 (N): 0.147 -0.154 ----- 0.715 0.836 -1.129 RESID 18 (P): ----- -0.029 1.401 0.752 0.663 ----- RESID 19 (K): -2.563 -0.110 -1.933 -0.524 2.926 -0.412 RESID 20 (A): -5.105 -0.114 -1.823 -2.119 3.647 0.626 RESID 21 (M): -1.374 -0.384 0.060 1.567 0.565 -1.042 RESID 22 (T): -0.703 -0.211 ----- 1.272 -0.595 0.874 RESID 23 (P): ----- -0.733 -0.225 -0.198 0.107 ----- RESID 24 (V): -2.628 -0.307 -0.181 2.118 0.080 -0.165 RESID 25 (A): -0.187 -0.268 -0.498 0.229 0.538 0.192 RESID 26 (W): -3.143 -0.744 0.787 3.442 -0.146 0.811 RESID 27 (W): -1.900 0.522 -0.204 2.000 0.876 -0.350 RESID 28 (M): 0.945 0.107 0.023 0.623 -2.223 0.292 RESID 29 (L): 1.691 -0.478 1.502 0.236 0.488 0.606 RESID 30 (H): -2.234 -0.853 2.055 2.841 0.947 -0.083 RESID 31 (E): 1.539 0.192 -0.502 -1.059 -2.018 0.504 RESID 32 (E): -6.235 -0.614 -2.679 -0.085 -1.961 0.640 RESID 33 (T): -2.791 0.530 -0.659 -1.707 4.618 -0.261 RESID 34 (V): 1.720 0.756 -1.941 0.140 0.769 0.787 RESID 35 (Y): 5.321 0.017 ----- 1.447 0.733 0.400 RESID 36 (K): 7.595 -0.118 ----- -0.653 -0.103 -0.261 RESID 37 (G): 2.029 ----- -0.033 0.802 ----- -1.842 RESID 38 (G): 2.578 ----- 2.097 -0.471 ----- 0.657 RESID 39 (D): 2.897 -0.098 0.102 1.691 0.520 0.117 RESID 40 (T): -4.432 -0.297 0.066 -2.229 4.316 0.352 RESID 41 (V): 8.322 -0.603 -2.683 0.513 -1.418 0.521 RESID 42 (T): 6.716 0.419 -1.456 -3.264 0.940 0.157 RESID 43 (L): -0.936 0.470 ----- 0.174 -0.039 -0.107 RESID 44 (N): 5.740 0.294 0.684 -1.090 0.091 1.643 RESID 45 (E): -0.512 0.006 0.726 0.408 -0.465 -0.140 RESID 46 (T): -1.368 0.142 0.992 -1.255 -0.400 0.260 RESID 47 (D): 2.045 -0.064 0.483 1.107 1.408 -0.091 RESID 48 (L): -1.852 0.030 -3.414 -0.435 -0.593 -0.321 RESID 49 (T): -2.469 0.201 0.812 -1.600 0.605 -0.157 RESID 50 (Q): 1.087 0.099 -0.004 0.794 2.575 0.329 RESID 51 (I): -0.215 -0.405 ----- 4.457 1.245 0.367 RESID 52 (P): ----- -0.019 0.942 0.639 -0.113 ----- RESID 53 (K): -1.856 0.002 0.391 0.406 -0.117 -0.517 RESID 54 (V): 9.416 -1.042 0.153 0.702 -0.263 -0.326 RESID 55 (I): -1.992 -0.538 -0.392 1.528 0.378 0.173 RESID 56 (E): -2.611 -0.024 -0.775 -0.245 0.107 -0.901 RESID 57 (Y): 0.930 -0.089 1.055 1.623 1.137 -0.134 RESID 58 (C): -0.130 0.335 0.700 -9.450 4.417 0.851 RESID 59 (K): 0.078 -0.130 0.917 1.044 0.633 -0.058 RESID 60 (K): -1.238 -0.086 -0.999 -0.800 0.609 -0.642 RESID 61 (N): -1.437 -0.543 ----- 0.294 0.917 -0.442 RESID 62 (P): ----- -0.238 -0.052 0.674 -0.327 ----- RESID 63 (Q): 0.101 0.254 1.686 -0.745 -0.538 0.248 RESID 64 (K): -0.579 0.260 0.648 -0.222 0.540 0.037 RESID 65 (N): 2.557 0.310 ----- 0.853 -1.342 0.690 RESID 66 (L): 6.531 0.476 -0.577 2.717 0.624 0.921 RESID 67 (Y): -0.945 -0.221 0.733 1.167 -1.477 1.460 RESID 68 (T): -4.532 0.196 -0.538 -0.828 1.785 -0.221 RESID 69 (F): 4.860 -1.608 -0.450 3.756 1.880 0.178 RESID 70 (K): -6.503 -0.335 -2.088 -0.066 -0.114 -1.000 RESID 71 (N): -0.825 0.150 -2.438 -2.248 0.422 -0.839 RESID 72 (Q): 1.242 -0.104 2.707 -1.538 0.904 -0.891 RESID 73 (A): 2.936 -0.417 1.286 1.838 -0.715 0.375 RESID 74 (S): -2.001 -0.087 0.455 -0.524 1.285 -0.041 RESID 75 (N): -1.362 -0.130 -0.620 -0.286 -0.591 0.001 RESID 76 (D): 1.406 0.567 0.947 -2.061 -0.114 -0.416 RESID 77 (L): 9.978 -0.172 ----- 1.538 -1.317 0.597 RESID 78 (P): ----- -0.098 -0.230 0.649 -0.836 ----- DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 72 Average Difference: -0.383 +/- 3.411 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 79 Average Difference: 0.060 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 68 Average Difference: -0.013 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.886 ppm Count: 77 Average Difference: -0.126 +/- 1.895 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 75 Average Difference: -0.523 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 72 Average Difference: -0.086 +/- 0.623 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.999 0.441 RESID 2 (N): HA 4.660 4.660 4.659 0.001 RESID 2 (N): C 174.884 174.884 175.420 -0.536 RESID 2 (N): CA 53.730 53.730 53.247 0.483 RESID 2 (N): CB 38.500 38.500 38.485 0.015 RESID 2 (N): H 8.869 8.869 8.331 0.538 RESID 3 (E): N 121.390 121.390 119.500 1.890 RESID 3 (E): HA 4.416 4.416 4.113 0.303 RESID 3 (E): C 175.916 175.916 175.917 -0.001 RESID 3 (E): CA 56.300 56.300 57.150 -0.850 RESID 3 (E): CB 29.810 29.810 29.875 -0.065 RESID 3 (E): H 8.560 8.560 8.501 0.059 RESID 4 (S): N 118.190 118.190 112.773 5.417 RESID 4 (S): HA 4.716 4.716 4.356 0.360 RESID 4 (S): C 175.686 175.686 175.052 0.634 RESID 4 (S): CA 57.890 57.890 58.477 -0.587 RESID 4 (S): CB 65.080 65.080 62.432 2.648 RESID 4 (S): H 8.802 8.802 7.942 0.860 RESID 5 (A): N 128.990 128.990 126.760 2.230 RESID 5 (A): HA 4.142 4.142 4.031 0.111 RESID 5 (A): C 179.112 179.112 178.387 0.725 RESID 5 (A): CA 55.880 55.880 55.138 0.742 RESID 5 (A): CB 18.110 18.110 18.897 -0.787 RESID 5 (A): H 8.992 8.992 8.852 0.140 RESID 6 (K): N 114.810 114.810 113.694 1.116 RESID 6 (K): HA 3.221 3.221 3.294 -0.073 RESID 6 (K): C 177.448 177.448 175.665 1.783 RESID 6 (K): CA 57.740 57.740 56.901 0.839 RESID 6 (K): CB 31.830 31.830 30.797 1.033 RESID 6 (K): H 7.776 7.776 7.960 -0.184 RESID 7 (D): N 119.190 119.190 118.289 0.901 RESID 7 (D): HA 4.748 4.748 4.858 -0.110 RESID 7 (D): C 176.254 176.254 175.279 0.975 RESID 7 (D): CA 53.800 53.800 52.942 0.858 RESID 7 (D): CB 41.560 41.560 42.274 -0.714 RESID 7 (D): H 7.744 7.744 7.742 0.002 RESID 8 (M): N 122.540 122.540 121.415 1.125 RESID 8 (M): HA 4.502 4.502 4.240 0.262 RESID 8 (M): C 176.932 176.932 175.686 1.246 RESID 8 (M): CA 56.390 56.390 56.692 -0.302 RESID 8 (M): CB 35.300 35.300 33.414 1.886 RESID 8 (M): H 7.925 7.925 7.481 0.444 RESID 9 (T): N 121.410 121.410 121.994 -0.584 RESID 9 (T): HA 4.794 4.794 4.461 0.333 RESID 9 (T): C 176.198 176.198 175.199 0.999 RESID 9 (T): CA 61.960 61.960 62.566 -0.606 RESID 9 (T): CB 72.200 72.200 70.185 2.015 RESID 9 (T): H 9.927 9.927 8.350 1.577 RESID 10 (C): N 121.150 121.150 125.981 -4.831 RESID 10 (C): HA 4.685 4.685 4.235 0.450 RESID 10 (C): C 177.324 177.324 177.015 0.309 RESID 10 (C): CA 56.970 56.970 62.315 -5.345 RESID 10 (C): CB 32.440 32.440 25.882 6.558 RESID 10 (C): H 9.765 9.765 8.740 1.025 RESID 11 (Q): N 121.360 121.360 119.672 1.688 RESID 11 (Q): HA 3.894 3.894 4.094 -0.200 RESID 11 (Q): C 176.902 176.902 177.206 -0.304 RESID 11 (Q): CA 58.680 58.680 58.511 0.168 RESID 11 (Q): CB 28.900 28.900 28.221 0.679 RESID 11 (Q): H 8.583 8.583 8.237 0.346 RESID 12 (E): N 117.090 117.090 118.377 -1.287 RESID 12 (E): HA 3.983 3.983 4.186 -0.203 RESID 12 (E): C 179.763 179.763 179.066 0.697 RESID 12 (E): CA 59.528 59.528 58.022 1.506 RESID 12 (E): CB 31.830 31.830 29.803 2.027 RESID 12 (E): H 7.867 7.867 7.647 0.220 RESID 13 (F): N 119.630 119.630 122.135 -2.505 RESID 13 (F): HA 4.269 4.269 4.237 0.032 RESID 13 (F): C 176.432 176.432 178.057 -1.625 RESID 13 (F): CA 61.150 61.150 61.463 -0.313 RESID 13 (F): CB 39.520 39.520 39.587 -0.067 RESID 13 (F): H 8.182 8.182 8.494 -0.312 RESID 14 (I): N 114.180 114.180 114.026 0.154 RESID 14 (I): HA 3.761 3.761 3.836 -0.075 RESID 14 (I): C 177.089 177.089 176.085 1.004 RESID 14 (I): CA 63.030 63.030 63.401 -0.371 RESID 14 (I): CB 36.740 36.740 37.307 -0.567 RESID 14 (I): H 8.191 8.191 8.054 0.137 RESID 15 (D): N 120.260 120.260 119.346 0.914 RESID 15 (D): HA 4.716 4.716 4.720 -0.004 RESID 15 (D): C 174.697 174.697 176.340 -1.643 RESID 15 (D): CA 54.080 54.080 53.819 0.261 RESID 15 (D): CB 40.810 40.810 42.313 -1.503 RESID 15 (D): H 7.478 7.478 7.727 -0.249 RESID 16 (L): N 122.985 122.985 119.395 3.590 RESID 16 (L): HA 4.067 4.067 4.328 -0.261 RESID 16 (L): C 176.710 176.710 176.114 0.596 RESID 16 (L): CA 55.028 55.028 55.261 -0.233 RESID 16 (L): CB 43.370 43.370 42.649 0.721 RESID 16 (L): H 7.226 7.226 7.339 -0.113 RESID 17 (N): N 119.620 119.620 119.399 0.221 RESID 17 (N): HA 4.634 4.634 4.874 -0.240 RESID 17 (N): CA 52.048 52.048 51.381 0.667 RESID 17 (N): CB 39.480 39.480 39.137 0.343 RESID 17 (N): H 7.265 7.265 8.427 -1.162 RESID 18 (P): HA 4.137 4.137 4.248 -0.111 RESID 18 (P): C 179.247 179.247 178.006 1.241 RESID 18 (P): CA 65.370 65.370 64.602 0.768 RESID 18 (P): CB 32.610 32.610 31.946 0.664 RESID 19 (K): N 116.450 116.450 118.557 -2.107 RESID 19 (K): HA 3.856 3.856 4.012 -0.156 RESID 19 (K): C 176.995 176.995 178.965 -1.970 RESID 19 (K): CA 59.080 59.080 59.465 -0.385 RESID 19 (K): CB 34.940 34.940 31.927 3.013 RESID 19 (K): H 8.445 8.445 8.293 0.152 RESID 20 (A): N 116.170 116.170 121.585 -5.415 RESID 20 (A): HA 4.255 4.255 4.355 -0.100 RESID 20 (A): C 177.511 177.511 179.276 -1.765 RESID 20 (A): CA 51.640 51.640 53.852 -2.212 RESID 20 (A): CB 21.660 21.660 18.222 3.438 RESID 20 (A): H 8.400 8.400 7.703 0.697 RESID 21 (M): N 117.850 117.850 118.553 -0.703 RESID 21 (M): HA 3.645 3.645 3.962 -0.317 RESID 21 (M): C 177.511 177.511 177.382 0.129 RESID 21 (M): CA 61.418 61.418 59.642 1.776 RESID 21 (M): CB 33.220 33.220 32.654 0.566 RESID 21 (M): H 7.206 7.206 8.363 -1.157 RESID 22 (T): N 114.690 114.690 115.646 -0.956 RESID 22 (T): HA 4.115 4.115 4.267 -0.152 RESID 22 (T): CA 69.550 69.550 68.846 0.704 RESID 22 (T): CB 65.700 65.700 66.356 -0.656 RESID 22 (T): H 8.695 8.695 7.839 0.856 RESID 23 (P): HA 3.550 3.550 4.299 -0.749 RESID 23 (P): C 178.637 178.637 178.535 0.102 RESID 23 (P): CA 65.770 65.770 65.913 -0.143 RESID 23 (P): CB 31.182 31.182 31.067 0.115 RESID 24 (V): N 115.820 115.820 119.430 -3.610 RESID 24 (V): HA 3.675 3.675 4.083 -0.408 RESID 24 (V): C 177.464 177.464 177.510 -0.046 RESID 24 (V): CA 67.490 67.490 64.741 2.749 RESID 24 (V): CB 31.970 31.970 31.514 0.456 RESID 24 (V): H 7.441 7.441 7.500 -0.059 RESID 25 (A): N 122.670 122.670 122.895 -0.225 RESID 25 (A): HA 3.783 3.783 4.318 -0.535 RESID 25 (A): C 178.497 178.497 179.123 -0.626 RESID 25 (A): CA 55.620 55.620 55.235 0.385 RESID 25 (A): CB 18.852 18.852 18.554 0.298 RESID 25 (A): H 8.805 8.805 8.605 0.200 RESID 26 (W): N 118.270 118.270 120.729 -2.459 RESID 26 (W): HA 3.709 3.709 4.626 -0.917 RESID 26 (W): C 178.309 178.309 177.164 1.145 RESID 26 (W): CA 63.940 63.940 60.282 3.658 RESID 26 (W): CB 29.740 29.740 30.434 -0.694 RESID 26 (W): H 9.181 9.181 8.006 1.175 RESID 27 (W): N 119.740 119.740 121.620 -1.880 RESID 27 (W): HA 4.118 4.118 3.477 0.641 RESID 27 (W): C 177.511 177.511 178.143 -0.632 RESID 27 (W): CA 60.588 60.588 59.019 1.569 RESID 27 (W): CB 30.021 30.021 29.388 0.633 RESID 27 (W): H 8.527 8.527 9.070 -0.543 RESID 28 (M): N 119.130 119.130 120.163 -1.033 RESID 28 (M): HA 3.618 3.618 3.101 0.517 RESID 28 (M): C 177.587 177.587 177.120 0.467 RESID 28 (M): CA 58.540 58.540 57.986 0.554 RESID 28 (M): CB 29.392 29.392 31.148 -1.756 RESID 28 (M): H 7.756 7.756 7.897 -0.141 RESID 29 (L): N 117.820 117.820 119.241 -1.421 RESID 29 (L): HA 3.559 3.559 3.913 -0.354 RESID 29 (L): C 179.417 179.417 177.738 1.679 RESID 29 (L): CA 57.043 57.043 56.913 0.130 RESID 29 (L): CB 42.676 42.676 41.114 1.562 RESID 29 (L): H 7.838 7.838 7.425 0.413 RESID 30 (H): N 113.790 113.790 117.332 -3.542 RESID 30 (H): HA 4.059 4.059 4.382 -0.323 RESID 30 (H): C 176.289 176.289 175.836 0.453 RESID 30 (H): CA 56.030 56.030 57.684 -1.653 RESID 30 (H): CB 29.216 29.216 30.800 -1.584 RESID 30 (H): H 7.757 7.757 7.836 -0.079 RESID 31 (E): N 125.870 125.870 119.405 6.465 RESID 31 (E): HA 4.450 4.450 3.938 0.512 RESID 31 (E): C 176.775 176.775 175.132 1.643 RESID 31 (E): CA 56.160 56.160 57.006 -0.846 RESID 31 (E): CB 28.386 28.386 27.806 0.580 RESID 31 (E): H 8.916 8.916 7.969 0.947 RESID 32 (E): N 116.185 116.185 113.376 2.809 RESID 32 (E): HA 3.563 3.563 3.809 -0.246 RESID 32 (E): C 174.994 174.994 176.265 -1.271 RESID 32 (E): CA 58.090 58.090 57.643 0.447 RESID 32 (E): CB 26.783 26.783 28.133 -1.350 RESID 32 (E): H 9.330 9.330 8.088 1.242 RESID 33 (T): N 110.202 110.202 113.022 -2.820 RESID 33 (T): HA 4.696 4.696 4.280 0.416 RESID 33 (T): C 173.529 173.529 173.658 -0.129 RESID 33 (T): CA 60.129 60.129 62.401 -2.272 RESID 33 (T): CB 71.864 71.864 69.869 1.995 RESID 33 (T): H 7.620 7.620 7.732 -0.112 RESID 34 (V): N 121.967 121.967 123.403 -1.436 RESID 34 (V): HA 4.139 4.139 4.382 -0.243 RESID 34 (V): C 172.579 172.579 174.526 -1.947 RESID 34 (V): CA 63.032 63.032 61.494 1.538 RESID 34 (V): CB 32.594 32.594 32.825 -0.231 RESID 34 (V): H 8.308 8.308 8.451 -0.143 RESID 35 (Y): N 129.550 129.550 128.249 1.301 RESID 35 (Y): HA 4.562 4.562 4.652 -0.090 RESID 35 (Y): CA 58.660 58.660 58.398 0.262 RESID 35 (Y): CB 39.520 39.520 39.879 -0.359 RESID 35 (Y): H 8.610 8.610 8.683 -0.073 RESID 36 (K): N 129.360 129.360 125.633 3.727 RESID 36 (K): HA 4.411 4.411 4.577 -0.166 RESID 36 (K): CA 55.626 55.626 55.610 0.016 RESID 36 (K): CB 32.790 32.790 35.355 -2.565 RESID 36 (K): H 8.509 8.509 8.177 0.332 RESID 37 (G): N 109.150 109.150 112.669 -3.519 RESID 37 (G): C 174.428 174.428 174.627 -0.199 RESID 37 (G): CA 46.427 46.427 45.440 0.987 RESID 37 (G): H 6.819 6.819 8.730 -1.911 RESID 38 (G): N 110.780 110.780 110.748 0.032 RESID 38 (G): C 174.108 174.108 174.197 -0.089 RESID 38 (G): CA 44.972 44.972 44.959 0.013 RESID 38 (G): H 8.365 8.365 7.876 0.489 RESID 39 (D): N 120.800 120.800 118.122 2.678 RESID 39 (D): HA 4.789 4.789 4.817 -0.028 RESID 39 (D): C 177.820 177.820 177.374 0.446 RESID 39 (D): CA 55.340 55.340 54.282 1.058 RESID 39 (D): CB 41.150 41.150 40.814 0.336 RESID 39 (D): H 8.476 8.476 8.536 -0.060 RESID 40 (T): N 111.201 111.201 113.400 -2.199 RESID 40 (T): HA 3.753 3.753 4.333 -0.580 RESID 40 (T): C 175.526 175.526 176.060 -0.534 RESID 40 (T): CA 60.300 60.300 61.648 -1.348 RESID 40 (T): CB 71.278 71.278 67.872 3.406 RESID 40 (T): H 8.132 8.132 8.641 -0.509 RESID 41 (V): N 125.014 125.014 118.241 6.773 RESID 41 (V): HA 3.831 3.831 3.977 -0.146 RESID 41 (V): C 174.100 174.100 176.598 -2.498 RESID 41 (V): CA 63.988 63.988 63.427 0.561 RESID 41 (V): CB 30.465 30.465 29.905 0.559 RESID 41 (V): H 8.278 8.278 7.612 0.666 RESID 42 (T): N 121.970 121.970 112.486 9.484 RESID 42 (T): HA 4.603 4.603 4.025 0.578 RESID 42 (T): C 172.978 172.978 174.616 -1.638 RESID 42 (T): CA 60.166 60.166 63.374 -3.208 RESID 42 (T): CB 70.588 70.588 69.191 1.397 RESID 42 (T): H 7.849 7.849 7.756 0.093 RESID 43 (L): N 122.979 122.979 119.052 3.927 RESID 43 (L): HA 5.041 5.041 4.194 0.847 RESID 43 (L): CA 55.072 55.072 55.710 -0.638 RESID 43 (L): CB 42.661 42.661 40.539 2.122 RESID 43 (L): H 8.310 8.310 7.570 0.740 RESID 44 (N): N 124.579 124.579 120.911 3.668 RESID 44 (N): HA 5.135 5.135 4.714 0.421 RESID 44 (N): C 175.736 175.736 176.024 -0.288 RESID 44 (N): CA 50.814 50.814 52.712 -1.898 RESID 44 (N): CB 40.280 40.280 39.544 0.737 RESID 44 (N): H 9.542 9.542 8.206 1.336 RESID 45 (E): N 118.210 118.210 118.362 -0.152 RESID 45 (E): HA 4.088 4.088 4.064 0.024 RESID 45 (E): C 179.010 179.010 178.439 0.571 RESID 45 (E): CA 60.349 60.349 59.334 1.015 RESID 45 (E): CB 28.908 28.908 29.321 -0.413 RESID 45 (E): H 8.752 8.752 8.883 -0.131 RESID 46 (T): N 116.430 116.430 116.901 -0.471 RESID 46 (T): HA 4.114 4.114 4.013 0.101 RESID 46 (T): C 176.994 176.994 176.407 0.587 RESID 46 (T): CA 66.260 66.260 67.602 -1.342 RESID 46 (T): CB 68.270 68.270 68.355 -0.085 RESID 46 (T): H 8.043 8.043 8.426 -0.383 RESID 47 (D): N 124.380 124.380 122.679 1.701 RESID 47 (D): HA 4.344 4.344 4.493 -0.149 RESID 47 (D): C 178.914 178.914 178.390 0.524 RESID 47 (D): CA 58.630 58.630 58.056 0.574 RESID 47 (D): CB 42.350 42.350 40.800 1.550 RESID 47 (D): H 8.475 8.475 7.848 0.627 RESID 48 (L): N 116.889 116.889 119.201 -2.312 RESID 48 (L): HA 4.118 4.118 4.150 -0.032 RESID 48 (L): C 175.839 175.839 179.241 -3.402 RESID 48 (L): CA 57.432 57.432 57.776 -0.345 RESID 48 (L): CB 41.430 41.430 41.883 -0.453 RESID 48 (L): H 8.082 8.082 7.958 0.124 RESID 49 (T): N 112.550 112.550 115.197 -2.647 RESID 49 (T): HA 4.310 4.310 4.123 0.187 RESID 49 (T): C 177.306 177.306 176.473 0.833 RESID 49 (T): CA 64.520 64.520 66.205 -1.685 RESID 49 (T): CB 69.525 69.525 68.950 0.576 RESID 49 (T): H 7.743 7.743 8.203 -0.460 RESID 50 (Q): N 121.570 121.570 120.874 0.696 RESID 50 (Q): HA 4.344 4.344 4.232 0.112 RESID 50 (Q): C 178.308 178.308 178.371 -0.063 RESID 50 (Q): CA 58.630 58.630 58.294 0.336 RESID 50 (Q): CB 30.850 30.850 28.662 2.188 RESID 50 (Q): H 8.519 8.519 7.953 0.566 RESID 51 (I): N 120.320 120.320 121.327 -1.007 RESID 51 (I): HA 3.573 3.573 4.017 -0.444 RESID 51 (I): CA 69.155 69.155 66.256 2.899 RESID 51 (I): CB 35.659 35.659 35.661 -0.002 RESID 51 (I): H 8.663 8.663 8.833 -0.170 RESID 52 (P): HA 4.301 4.301 4.313 -0.012 RESID 52 (P): C 179.686 179.686 178.660 1.026 RESID 52 (P): CA 66.190 66.190 65.393 0.797 RESID 52 (P): CB 31.270 31.270 31.427 -0.157 RESID 53 (K): N 116.520 116.520 118.426 -1.906 RESID 53 (K): HA 4.231 4.231 4.222 0.009 RESID 53 (K): C 179.475 179.475 179.079 0.396 RESID 53 (K): CA 59.017 59.017 58.549 0.468 RESID 53 (K): CB 31.796 31.796 31.903 -0.107 RESID 53 (K): H 7.016 7.016 7.523 -0.507 RESID 54 (V): N 125.220 125.220 115.405 9.815 RESID 54 (V): HA 3.022 3.022 4.075 -1.053 RESID 54 (V): C 177.692 177.692 177.405 0.287 RESID 54 (V): CA 65.860 65.860 65.079 0.781 RESID 54 (V): CB 30.623 30.623 30.901 -0.278 RESID 54 (V): H 8.068 8.068 8.369 -0.301 RESID 55 (I): N 119.943 119.943 121.113 -1.170 RESID 55 (I): HA 3.641 3.641 4.274 -0.633 RESID 55 (I): C 177.515 177.515 177.900 -0.385 RESID 55 (I): CA 66.896 66.896 64.856 2.041 RESID 55 (I): CB 38.500 38.500 38.411 0.089 RESID 55 (I): H 7.589 7.589 7.472 0.117 RESID 56 (E): N 118.310 118.310 120.911 -2.601 RESID 56 (E): HA 4.010 4.010 4.035 -0.025 RESID 56 (E): C 178.518 178.518 179.291 -0.773 RESID 56 (E): CA 59.603 59.603 59.786 -0.183 RESID 56 (E): CB 29.776 29.776 29.671 0.105 RESID 56 (E): H 7.794 7.794 8.579 -0.785 RESID 57 (Y): N 120.510 120.510 119.521 0.989 RESID 57 (Y): HA 4.239 4.239 4.304 -0.065 RESID 57 (Y): C 178.919 178.919 177.640 1.279 RESID 57 (Y): CA 61.600 61.600 59.833 1.767 RESID 57 (Y): CB 39.060 39.060 37.879 1.181 RESID 57 (Y): H 8.495 8.495 8.594 -0.099 RESID 58 (C): N 117.760 117.760 117.976 -0.216 RESID 58 (C): HA 4.685 4.685 4.368 0.317 RESID 58 (C): C 177.217 177.217 176.414 0.803 RESID 58 (C): CA 52.020 52.020 61.428 -9.409 RESID 58 (C): CB 31.667 31.667 27.105 4.562 RESID 58 (C): H 8.672 8.672 7.993 0.679 RESID 59 (K): N 120.550 120.550 120.352 0.198 RESID 59 (K): HA 4.008 4.008 4.139 -0.131 RESID 59 (K): C 179.247 179.247 178.292 0.955 RESID 59 (K): CA 59.790 59.790 58.749 1.041 RESID 59 (K): CB 32.800 32.800 32.148 0.652 RESID 59 (K): H 8.481 8.481 8.364 0.117 RESID 60 (K): N 116.830 116.830 117.968 -1.138 RESID 60 (K): HA 4.166 4.166 4.287 -0.121 RESID 60 (K): C 176.432 176.432 177.513 -1.081 RESID 60 (K): CA 57.260 57.260 57.829 -0.569 RESID 60 (K): CB 33.760 33.760 33.313 0.447 RESID 60 (K): H 7.455 7.455 7.936 -0.481 RESID 61 (N): N 117.140 117.140 118.836 -1.696 RESID 61 (N): HA 4.686 4.686 5.197 -0.511 RESID 61 (N): CA 51.300 51.300 50.758 0.542 RESID 61 (N): CB 40.208 40.208 39.588 0.620 RESID 61 (N): H 7.368 7.368 7.895 -0.527 RESID 62 (P): HA 4.227 4.227 4.474 -0.247 RESID 62 (P): C 177.511 177.511 177.911 -0.400 RESID 62 (P): CA 65.430 65.430 64.814 0.616 RESID 62 (P): CB 31.800 31.800 32.146 -0.346 RESID 63 (Q): N 114.045 114.045 114.841 -0.796 RESID 63 (Q): HA 4.450 4.450 4.247 0.203 RESID 63 (Q): C 177.766 177.766 176.051 1.715 RESID 63 (Q): CA 56.200 56.200 56.630 -0.430 RESID 63 (Q): CB 28.200 28.200 28.808 -0.608 RESID 63 (Q): H 8.578 8.578 8.232 0.346 RESID 64 (K): N 119.960 119.960 120.174 -0.214 RESID 64 (K): HA 4.452 4.452 4.206 0.246 RESID 64 (K): C 176.151 176.151 175.332 0.819 RESID 64 (K): CA 55.660 55.660 55.803 -0.143 RESID 64 (K): CB 33.500 33.500 32.934 0.566 RESID 64 (K): H 7.628 7.628 7.590 0.038 RESID 65 (N): N 120.139 120.139 118.678 1.461 RESID 65 (N): HA 4.807 4.807 4.635 0.172 RESID 65 (N): CA 54.070 54.070 52.534 1.536 RESID 65 (N): CB 38.070 38.070 39.538 -1.468 RESID 65 (N): H 8.936 8.936 8.460 0.476 RESID 66 (L): N 129.960 129.960 128.605 1.355 RESID 66 (L): HA 4.165 4.165 3.459 0.706 RESID 66 (L): C 176.948 176.948 177.554 -0.606 RESID 66 (L): CA 59.220 59.220 57.530 1.690 RESID 66 (L): CB 42.830 42.830 41.946 0.884 RESID 66 (L): H 8.939 8.939 8.517 0.422 RESID 67 (Y): N 115.770 115.770 115.800 -0.030 RESID 67 (Y): HA 4.077 4.077 4.306 -0.229 RESID 67 (Y): C 178.731 178.731 177.754 0.977 RESID 67 (Y): CA 61.277 61.277 58.851 2.426 RESID 67 (Y): CB 36.768 36.768 37.700 -0.932 RESID 67 (Y): H 9.409 9.409 7.906 1.503 RESID 68 (T): N 112.470 112.470 116.339 -3.869 RESID 68 (T): HA 4.268 4.268 4.076 0.192 RESID 68 (T): C 176.104 176.104 176.653 -0.549 RESID 68 (T): CA 64.650 64.650 65.733 -1.083 RESID 68 (T): CB 70.268 70.268 68.245 2.023 RESID 68 (T): H 8.076 8.076 8.214 -0.138 RESID 69 (F): N 123.660 123.660 120.602 3.058 RESID 69 (F): HA 2.811 2.811 4.579 -1.768 RESID 69 (F): C 176.290 176.290 177.393 -1.103 RESID 69 (F): CA 61.510 61.510 56.768 4.742 RESID 69 (F): CB 39.610 39.610 37.694 1.915 RESID 69 (F): H 7.969 7.969 7.779 0.190 RESID 70 (K): N 113.530 113.530 121.127 -7.597 RESID 70 (K): HA 3.757 3.757 4.038 -0.281 RESID 70 (K): C 176.269 176.269 178.484 -2.215 RESID 70 (K): CA 57.840 57.840 58.367 -0.527 RESID 70 (K): CB 32.520 32.520 32.027 0.493 RESID 70 (K): H 6.957 6.957 7.843 -0.886 RESID 71 (N): N 117.360 117.360 118.079 -0.719 RESID 71 (N): HA 4.652 4.652 4.640 0.012 RESID 71 (N): C 175.155 175.155 176.622 -1.467 RESID 71 (N): CA 53.273 53.273 54.928 -1.655 RESID 71 (N): CB 38.870 38.870 38.020 0.850 RESID 71 (N): H 7.488 7.488 8.027 -0.539 RESID 72 (Q): N 119.610 119.610 118.027 1.583 RESID 72 (Q): HA 4.202 4.202 4.262 -0.060 RESID 72 (Q): C 179.467 179.467 175.652 3.815 RESID 72 (Q): CA 56.160 56.160 56.695 -0.535 RESID 72 (Q): CB 29.460 29.460 29.494 -0.035 RESID 72 (Q): H 7.611 7.611 7.746 -0.135 RESID 73 (A): N 125.130 125.130 122.615 2.515 RESID 73 (A): HA 4.198 4.198 4.690 -0.492 RESID 73 (A): C 177.907 177.907 176.797 1.110 RESID 73 (A): CA 52.761 52.761 50.909 1.852 RESID 73 (A): CB 19.028 19.028 19.853 -0.825 RESID 73 (A): H 8.072 8.072 7.613 0.459 RESID 74 (S): N 115.100 115.100 121.590 -6.490 RESID 74 (S): HA 4.344 4.344 4.212 0.132 RESID 74 (S): C 174.562 174.562 174.736 -0.174 RESID 74 (S): CA 58.640 58.640 58.788 -0.147 RESID 74 (S): CB 63.660 63.660 63.593 0.067 RESID 74 (S): H 8.114 8.114 8.924 -0.810 RESID 75 (N): N 120.950 120.950 120.118 0.832 RESID 75 (N): HA 4.698 4.698 4.487 0.211 RESID 75 (N): C 174.790 174.790 175.062 -0.272 RESID 75 (N): CA 53.340 53.340 54.452 -1.111 RESID 75 (N): CB 38.980 38.980 37.855 1.125 RESID 75 (N): H 8.283 8.283 8.011 0.272 RESID 76 (D): N 120.550 120.550 121.570 -1.020 RESID 76 (D): HA 4.603 4.603 4.623 -0.020 RESID 76 (D): C 175.588 175.588 177.278 -1.690 RESID 76 (D): CA 53.940 53.940 55.252 -1.312 RESID 76 (D): CB 40.510 40.510 41.633 -1.123 RESID 76 (D): H 8.201 8.201 8.510 -0.309 RESID 77 (L): N 123.780 123.780 118.752 5.028 RESID 77 (L): HA 4.600 4.600 4.355 0.245 RESID 77 (L): CA 52.980 52.980 52.946 0.034 RESID 77 (L): CB 41.850 41.850 40.274 1.576 RESID 77 (L): H 8.021 8.021 7.703 0.318 RESID 78 (P): HA 4.417 4.417 4.561 -0.144 RESID 78 (P): C 176.058 176.058 176.224 -0.166 RESID 78 (P): CA 63.260 63.260 62.127 1.133 RESID 78 (P): CB 31.956 31.956 32.874 -0.918 N HA C CA CB H RESID 3 (E): 1.890 0.303 -0.001 -0.850 -0.065 0.059 RESID 4 (S): 5.417 0.360 0.634 -0.587 2.648 0.860 RESID 5 (A): 2.230 0.111 0.725 0.742 -0.787 0.140 RESID 6 (K): 1.116 -0.073 1.783 0.839 1.033 -0.184 RESID 7 (D): 0.901 -0.110 0.975 0.858 -0.714 0.002 RESID 8 (M): 1.125 0.262 1.246 -0.302 1.886 0.444 RESID 9 (T): -0.584 0.333 0.999 -0.606 2.015 1.577 RESID 10 (C): -4.831 0.450 0.309 -5.345 6.558 1.025 RESID 11 (Q): 1.688 -0.200 -0.304 0.168 0.679 0.346 RESID 12 (E): -1.287 -0.203 0.697 1.506 2.027 0.220 RESID 13 (F): -2.505 0.032 -1.625 -0.313 -0.067 -0.312 RESID 14 (I): 0.154 -0.075 1.004 -0.371 -0.567 0.137 RESID 15 (D): 0.914 -0.004 -1.643 0.261 -1.503 -0.249 RESID 16 (L): 3.590 -0.261 0.596 -0.233 0.721 -0.113 RESID 17 (N): 0.221 -0.240 ----- 0.667 0.343 -1.162 RESID 18 (P): ----- -0.111 1.241 0.768 0.664 ----- RESID 19 (K): -2.107 -0.156 -1.970 -0.385 3.013 0.152 RESID 20 (A): -5.415 -0.100 -1.765 -2.212 3.438 0.697 RESID 21 (M): -0.703 -0.317 0.129 1.776 0.566 -1.157 RESID 22 (T): -0.956 -0.152 ----- 0.704 -0.656 0.856 RESID 23 (P): ----- -0.749 0.102 -0.143 0.115 ----- RESID 24 (V): -3.610 -0.408 -0.046 2.749 0.456 -0.059 RESID 25 (A): -0.225 -0.535 -0.626 0.385 0.298 0.200 RESID 26 (W): -2.459 -0.917 1.145 3.658 -0.694 1.175 RESID 27 (W): -1.880 0.641 -0.632 1.569 0.633 -0.543 RESID 28 (M): -1.033 0.517 0.467 0.554 -1.756 -0.141 RESID 29 (L): -1.421 -0.354 1.679 0.130 1.562 0.413 RESID 30 (H): -3.542 -0.323 0.453 -1.653 -1.584 -0.079 RESID 31 (E): 6.465 0.512 1.643 -0.846 0.580 0.947 RESID 32 (E): 2.809 -0.246 -1.271 0.447 -1.350 1.242 RESID 33 (T): -2.820 0.416 -0.129 -2.272 1.995 -0.112 RESID 34 (V): -1.436 -0.243 -1.947 1.538 -0.231 -0.143 RESID 35 (Y): 1.301 -0.090 ----- 0.262 -0.359 -0.073 RESID 36 (K): 3.727 -0.166 ----- 0.016 -2.565 0.332 RESID 37 (G): -3.519 ----- -0.199 0.987 ----- -1.911 RESID 38 (G): 0.032 ----- -0.089 0.013 ----- 0.489 RESID 39 (D): 2.678 -0.028 0.446 1.058 0.336 -0.060 RESID 40 (T): -2.199 -0.580 -0.534 -1.348 3.406 -0.509 RESID 41 (V): 6.773 -0.146 -2.498 0.561 0.559 0.666 RESID 42 (T): 9.484 0.578 -1.638 -3.208 1.397 0.093 RESID 43 (L): 3.927 0.847 ----- -0.638 2.122 0.740 RESID 44 (N): 3.668 0.421 -0.288 -1.898 0.737 1.336 RESID 45 (E): -0.152 0.024 0.571 1.015 -0.413 -0.131 RESID 46 (T): -0.471 0.101 0.587 -1.342 -0.085 -0.383 RESID 47 (D): 1.701 -0.149 0.524 0.574 1.550 0.627 RESID 48 (L): -2.312 -0.032 -3.402 -0.345 -0.453 0.124 RESID 49 (T): -2.647 0.187 0.833 -1.685 0.576 -0.460 RESID 50 (Q): 0.696 0.112 -0.063 0.336 2.188 0.566 RESID 51 (I): -1.007 -0.444 ----- 2.899 -0.002 -0.170 RESID 52 (P): ----- -0.012 1.026 0.797 -0.157 ----- RESID 53 (K): -1.906 0.009 0.396 0.468 -0.107 -0.507 RESID 54 (V): 9.815 -1.053 0.287 0.781 -0.278 -0.301 RESID 55 (I): -1.170 -0.633 -0.385 2.041 0.089 0.117 RESID 56 (E): -2.601 -0.025 -0.773 -0.183 0.105 -0.785 RESID 57 (Y): 0.989 -0.065 1.279 1.767 1.181 -0.099 RESID 58 (C): -0.216 0.317 0.803 -9.409 4.562 0.679 RESID 59 (K): 0.198 -0.131 0.955 1.041 0.652 0.117 RESID 60 (K): -1.138 -0.121 -1.081 -0.569 0.447 -0.481 RESID 61 (N): -1.696 -0.511 ----- 0.542 0.620 -0.527 RESID 62 (P): ----- -0.247 -0.400 0.616 -0.346 ----- RESID 63 (Q): -0.796 0.203 1.715 -0.430 -0.608 0.346 RESID 64 (K): -0.214 0.246 0.819 -0.143 0.566 0.038 RESID 65 (N): 1.461 0.172 ----- 1.536 -1.468 0.476 RESID 66 (L): 1.355 0.706 -0.606 1.690 0.884 0.422 RESID 67 (Y): -0.030 -0.229 0.977 2.426 -0.932 1.503 RESID 68 (T): -3.869 0.192 -0.549 -1.083 2.023 -0.138 RESID 69 (F): 3.058 -1.768 -1.103 4.742 1.915 0.190 RESID 70 (K): -7.597 -0.281 -2.215 -0.527 0.493 -0.886 RESID 71 (N): -0.719 0.012 -1.467 -1.655 0.850 -0.539 RESID 72 (Q): 1.583 -0.060 3.815 -0.535 -0.035 -0.135 RESID 73 (A): 2.515 -0.492 1.110 1.852 -0.825 0.459 RESID 74 (S): -6.490 0.132 -0.174 -0.147 0.067 -0.810 RESID 75 (N): 0.832 0.211 -0.272 -1.111 1.125 0.272 RESID 76 (D): -1.020 -0.020 -1.690 -1.312 -1.123 -0.309 RESID 77 (L): 5.028 0.245 ----- 0.034 1.576 0.318 RESID 78 (P): ----- -0.144 -0.166 1.133 -0.918 ----- DATA CS_STAT_INFO N RMS: 3.169 ppm Count: 72 Average Difference: -0.156 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 79 Average Difference: 0.045 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 68 Average Difference: 0.002 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.832 ppm Count: 77 Average Difference: -0.069 +/- 1.842 ppm DATA CS_STAT_INFO CB RMS: 1.558 ppm Count: 75 Average Difference: -0.542 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 72 Average Difference: -0.104 +/- 0.627 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.357 1.083 RESID 2 (N): HA 4.660 4.660 4.607 0.053 RESID 2 (N): C 174.884 174.884 174.996 -0.112 RESID 2 (N): CA 53.730 53.730 54.414 -0.684 RESID 2 (N): CB 38.500 38.500 38.085 0.415 RESID 2 (N): H 8.869 8.869 8.876 -0.007 RESID 3 (E): N 121.390 121.390 120.274 1.116 RESID 3 (E): HA 4.416 4.416 4.330 0.086 RESID 3 (E): C 175.916 175.916 176.566 -0.650 RESID 3 (E): CA 56.300 56.300 56.362 -0.062 RESID 3 (E): CB 29.810 29.810 30.481 -0.671 RESID 3 (E): H 8.560 8.560 8.394 0.166 RESID 4 (S): N 118.190 118.190 115.693 2.497 RESID 4 (S): HA 4.716 4.716 4.632 0.084 RESID 4 (S): C 175.686 175.686 175.062 0.624 RESID 4 (S): CA 57.890 57.890 56.445 1.445 RESID 4 (S): CB 65.080 65.080 63.057 2.023 RESID 4 (S): H 8.802 8.802 8.447 0.355 RESID 5 (A): N 128.990 128.990 129.652 -0.662 RESID 5 (A): HA 4.142 4.142 4.125 0.017 RESID 5 (A): C 179.112 179.112 178.494 0.618 RESID 5 (A): CA 55.880 55.880 54.775 1.105 RESID 5 (A): CB 18.110 18.110 19.031 -0.921 RESID 5 (A): H 8.992 8.992 9.055 -0.063 RESID 6 (K): N 114.810 114.810 113.831 0.979 RESID 6 (K): HA 3.221 3.221 2.812 0.409 RESID 6 (K): C 177.448 177.448 175.661 1.787 RESID 6 (K): CA 57.740 57.740 56.794 0.946 RESID 6 (K): CB 31.830 31.830 31.131 0.699 RESID 6 (K): H 7.776 7.776 8.046 -0.270 RESID 7 (D): N 119.190 119.190 118.438 0.752 RESID 7 (D): HA 4.748 4.748 4.880 -0.132 RESID 7 (D): C 176.254 176.254 175.019 1.235 RESID 7 (D): CA 53.800 53.800 52.658 1.142 RESID 7 (D): CB 41.560 41.560 41.951 -0.391 RESID 7 (D): H 7.744 7.744 7.500 0.244 RESID 8 (M): N 122.540 122.540 121.783 0.757 RESID 8 (M): HA 4.502 4.502 4.454 0.048 RESID 8 (M): C 176.932 176.932 175.767 1.165 RESID 8 (M): CA 56.390 56.390 56.520 -0.130 RESID 8 (M): CB 35.300 35.300 33.334 1.966 RESID 8 (M): H 7.925 7.925 7.376 0.549 RESID 9 (T): N 121.410 121.410 122.398 -0.988 RESID 9 (T): HA 4.794 4.794 4.316 0.478 RESID 9 (T): C 176.198 176.198 175.128 1.070 RESID 9 (T): CA 61.960 61.960 62.743 -0.783 RESID 9 (T): CB 72.200 72.200 70.218 1.982 RESID 9 (T): H 9.927 9.927 8.254 1.673 RESID 10 (C): N 121.150 121.150 126.209 -5.059 RESID 10 (C): HA 4.685 4.685 4.310 0.375 RESID 10 (C): C 177.324 177.324 177.188 0.136 RESID 10 (C): CA 56.970 56.970 62.019 -5.049 RESID 10 (C): CB 32.440 32.440 26.014 6.426 RESID 10 (C): H 9.765 9.765 8.854 0.911 RESID 11 (Q): N 121.360 121.360 120.046 1.314 RESID 11 (Q): HA 3.894 3.894 4.045 -0.151 RESID 11 (Q): C 176.902 176.902 177.812 -0.910 RESID 11 (Q): CA 58.680 58.680 58.797 -0.117 RESID 11 (Q): CB 28.900 28.900 28.199 0.701 RESID 11 (Q): H 8.583 8.583 7.977 0.606 RESID 12 (E): N 117.090 117.090 118.778 -1.688 RESID 12 (E): HA 3.983 3.983 4.143 -0.160 RESID 12 (E): C 179.763 179.763 179.395 0.368 RESID 12 (E): CA 59.528 59.528 58.647 0.881 RESID 12 (E): CB 31.830 31.830 29.459 2.371 RESID 12 (E): H 7.867 7.867 8.027 -0.160 RESID 13 (F): N 119.630 119.630 121.791 -2.161 RESID 13 (F): HA 4.269 4.269 4.270 -0.001 RESID 13 (F): C 176.432 176.432 177.944 -1.512 RESID 13 (F): CA 61.150 61.150 61.335 -0.185 RESID 13 (F): CB 39.520 39.520 39.660 -0.140 RESID 13 (F): H 8.182 8.182 8.552 -0.370 RESID 14 (I): N 114.180 114.180 114.109 0.071 RESID 14 (I): HA 3.761 3.761 3.814 -0.053 RESID 14 (I): C 177.089 177.089 175.844 1.245 RESID 14 (I): CA 63.030 63.030 63.006 0.024 RESID 14 (I): CB 36.740 36.740 37.102 -0.362 RESID 14 (I): H 8.191 8.191 8.055 0.136 RESID 15 (D): N 120.260 120.260 119.451 0.809 RESID 15 (D): HA 4.716 4.716 4.705 0.011 RESID 15 (D): C 174.697 174.697 176.318 -1.621 RESID 15 (D): CA 54.080 54.080 53.816 0.264 RESID 15 (D): CB 40.810 40.810 42.340 -1.530 RESID 15 (D): H 7.478 7.478 7.668 -0.190 RESID 16 (L): N 122.985 122.985 119.466 3.519 RESID 16 (L): HA 4.067 4.067 4.333 -0.266 RESID 16 (L): C 176.710 176.710 176.131 0.579 RESID 16 (L): CA 55.028 55.028 55.063 -0.035 RESID 16 (L): CB 43.370 43.370 42.687 0.683 RESID 16 (L): H 7.226 7.226 7.376 -0.150 RESID 17 (N): N 119.620 119.620 119.602 0.018 RESID 17 (N): HA 4.634 4.634 4.794 -0.160 RESID 17 (N): CA 52.048 52.048 51.199 0.849 RESID 17 (N): CB 39.480 39.480 38.475 1.005 RESID 17 (N): H 7.265 7.265 8.381 -1.116 RESID 18 (P): HA 4.137 4.137 4.111 0.026 RESID 18 (P): C 179.247 179.247 178.051 1.196 RESID 18 (P): CA 65.370 65.370 64.910 0.460 RESID 18 (P): CB 32.610 32.610 31.942 0.668 RESID 19 (K): N 116.450 116.450 118.615 -2.165 RESID 19 (K): HA 3.856 3.856 3.972 -0.116 RESID 19 (K): C 176.995 176.995 179.047 -2.052 RESID 19 (K): CA 59.080 59.080 59.671 -0.591 RESID 19 (K): CB 34.940 34.940 31.925 3.015 RESID 19 (K): H 8.445 8.445 8.812 -0.367 RESID 20 (A): N 116.170 116.170 121.423 -5.253 RESID 20 (A): HA 4.255 4.255 4.314 -0.059 RESID 20 (A): C 177.511 177.511 179.412 -1.901 RESID 20 (A): CA 51.640 51.640 53.999 -2.359 RESID 20 (A): CB 21.660 21.660 18.060 3.600 RESID 20 (A): H 8.400 8.400 7.757 0.643 RESID 21 (M): N 117.850 117.850 118.811 -0.961 RESID 21 (M): HA 3.645 3.645 4.049 -0.404 RESID 21 (M): C 177.511 177.511 177.765 -0.254 RESID 21 (M): CA 61.418 61.418 59.765 1.653 RESID 21 (M): CB 33.220 33.220 32.629 0.591 RESID 21 (M): H 7.206 7.206 8.534 -1.328 RESID 22 (T): N 114.690 114.690 115.739 -1.049 RESID 22 (T): HA 4.115 4.115 4.213 -0.098 RESID 22 (T): CA 69.550 69.550 68.491 1.059 RESID 22 (T): CB 65.700 65.700 66.952 -1.252 RESID 22 (T): H 8.695 8.695 7.705 0.990 RESID 23 (P): HA 3.550 3.550 4.344 -0.794 RESID 23 (P): C 178.637 178.637 178.825 -0.188 RESID 23 (P): CA 65.770 65.770 65.959 -0.189 RESID 23 (P): CB 31.182 31.182 31.213 -0.031 RESID 24 (V): N 115.820 115.820 118.108 -2.288 RESID 24 (V): HA 3.675 3.675 4.022 -0.347 RESID 24 (V): C 177.464 177.464 178.466 -1.002 RESID 24 (V): CA 67.490 67.490 66.487 1.003 RESID 24 (V): CB 31.970 31.970 30.911 1.059 RESID 24 (V): H 7.441 7.441 7.777 -0.336 RESID 25 (A): N 122.670 122.670 121.832 0.838 RESID 25 (A): HA 3.783 3.783 4.268 -0.485 RESID 25 (A): C 178.497 178.497 179.028 -0.531 RESID 25 (A): CA 55.620 55.620 54.910 0.710 RESID 25 (A): CB 18.852 18.852 18.526 0.327 RESID 25 (A): H 8.805 8.805 7.894 0.911 RESID 26 (W): N 118.270 118.270 120.787 -2.517 RESID 26 (W): HA 3.709 3.709 4.626 -0.917 RESID 26 (W): C 178.309 178.309 177.306 1.003 RESID 26 (W): CA 63.940 63.940 60.230 3.710 RESID 26 (W): CB 29.740 29.740 30.822 -1.082 RESID 26 (W): H 9.181 9.181 7.844 1.337 RESID 27 (W): N 119.740 119.740 120.693 -0.953 RESID 27 (W): HA 4.118 4.118 4.646 -0.528 RESID 27 (W): C 177.511 177.511 178.138 -0.627 RESID 27 (W): CA 60.588 60.588 61.663 -1.075 RESID 27 (W): CB 30.021 30.021 29.535 0.485 RESID 27 (W): H 8.527 8.527 9.236 -0.709 RESID 28 (M): N 119.130 119.130 117.320 1.810 RESID 28 (M): HA 3.618 3.618 3.148 0.470 RESID 28 (M): C 177.587 177.587 176.926 0.661 RESID 28 (M): CA 58.540 58.540 57.733 0.807 RESID 28 (M): CB 29.392 29.392 31.553 -2.161 RESID 28 (M): H 7.756 7.756 7.916 -0.160 RESID 29 (L): N 117.820 117.820 116.531 1.289 RESID 29 (L): HA 3.559 3.559 3.974 -0.415 RESID 29 (L): C 179.417 179.417 177.827 1.590 RESID 29 (L): CA 57.043 57.043 56.555 0.488 RESID 29 (L): CB 42.676 42.676 42.242 0.434 RESID 29 (L): H 7.838 7.838 7.532 0.306 RESID 30 (H): N 113.790 113.790 114.056 -0.266 RESID 30 (H): HA 4.059 4.059 4.365 -0.306 RESID 30 (H): C 176.289 176.289 174.126 2.163 RESID 30 (H): CA 56.030 56.030 54.505 1.525 RESID 30 (H): CB 29.216 29.216 31.388 -2.172 RESID 30 (H): H 7.757 7.757 8.115 -0.358 RESID 31 (E): N 125.870 125.870 116.088 9.782 RESID 31 (E): HA 4.450 4.450 3.941 0.509 RESID 31 (E): C 176.775 176.775 176.036 0.739 RESID 31 (E): CA 56.160 56.160 57.102 -0.942 RESID 31 (E): CB 28.386 28.386 29.323 -0.937 RESID 31 (E): H 8.916 8.916 7.254 1.662 RESID 32 (E): N 116.185 116.185 118.224 -2.039 RESID 32 (E): HA 3.563 3.563 4.046 -0.483 RESID 32 (E): C 174.994 174.994 176.582 -1.588 RESID 32 (E): CA 58.090 58.090 57.274 0.816 RESID 32 (E): CB 26.783 26.783 29.466 -2.683 RESID 32 (E): H 9.330 9.330 8.517 0.813 RESID 33 (T): N 110.202 110.202 114.625 -4.423 RESID 33 (T): HA 4.696 4.696 4.189 0.507 RESID 33 (T): C 173.529 173.529 174.194 -0.665 RESID 33 (T): CA 60.129 60.129 61.833 -1.704 RESID 33 (T): CB 71.864 71.864 69.630 2.234 RESID 33 (T): H 7.620 7.620 7.521 0.099 RESID 34 (V): N 121.967 121.967 121.134 0.833 RESID 34 (V): HA 4.139 4.139 4.123 0.016 RESID 34 (V): C 172.579 172.579 174.699 -2.120 RESID 34 (V): CA 63.032 63.032 60.925 2.107 RESID 34 (V): CB 32.594 32.594 33.809 -1.215 RESID 34 (V): H 8.308 8.308 8.088 0.220 RESID 35 (Y): N 129.550 129.550 123.312 6.238 RESID 35 (Y): HA 4.562 4.562 4.510 0.052 RESID 35 (Y): CA 58.660 58.660 56.954 1.706 RESID 35 (Y): CB 39.520 39.520 38.748 0.772 RESID 35 (Y): H 8.610 8.610 8.246 0.364 RESID 36 (K): N 129.360 129.360 119.679 9.681 RESID 36 (K): HA 4.411 4.411 4.281 0.130 RESID 36 (K): CA 55.626 55.626 56.812 -1.186 RESID 36 (K): CB 32.790 32.790 33.150 -0.360 RESID 36 (K): H 8.509 8.509 8.744 -0.235 RESID 37 (G): N 109.150 109.150 104.672 4.478 RESID 37 (G): C 174.428 174.428 174.204 0.224 RESID 37 (G): CA 46.427 46.427 45.217 1.210 RESID 37 (G): H 6.819 6.819 8.168 -1.349 RESID 38 (G): N 110.780 110.780 109.084 1.696 RESID 38 (G): C 174.108 174.108 172.979 1.129 RESID 38 (G): CA 44.972 44.972 44.352 0.619 RESID 38 (G): H 8.365 8.365 7.835 0.530 RESID 39 (D): N 120.800 120.800 115.028 5.772 RESID 39 (D): HA 4.789 4.789 4.908 -0.119 RESID 39 (D): C 177.820 177.820 175.823 1.997 RESID 39 (D): CA 55.340 55.340 53.915 1.425 RESID 39 (D): CB 41.150 41.150 41.355 -0.205 RESID 39 (D): H 8.476 8.476 8.378 0.098 RESID 40 (T): N 111.201 111.201 118.950 -7.749 RESID 40 (T): HA 3.753 3.753 4.420 -0.667 RESID 40 (T): C 175.526 175.526 175.420 0.106 RESID 40 (T): CA 60.300 60.300 62.363 -2.063 RESID 40 (T): CB 71.278 71.278 67.506 3.772 RESID 40 (T): H 8.132 8.132 8.086 0.046 RESID 41 (V): N 125.014 125.014 118.047 6.967 RESID 41 (V): HA 3.831 3.831 4.500 -0.669 RESID 41 (V): C 174.100 174.100 176.394 -2.294 RESID 41 (V): CA 63.988 63.988 63.778 0.210 RESID 41 (V): CB 30.465 30.465 31.233 -0.768 RESID 41 (V): H 8.278 8.278 7.890 0.388 RESID 42 (T): N 121.970 121.970 116.719 5.251 RESID 42 (T): HA 4.603 4.603 4.148 0.455 RESID 42 (T): C 172.978 172.978 174.814 -1.836 RESID 42 (T): CA 60.166 60.166 64.083 -3.917 RESID 42 (T): CB 70.588 70.588 69.536 1.052 RESID 42 (T): H 7.849 7.849 7.823 0.026 RESID 43 (L): N 122.979 122.979 124.817 -1.838 RESID 43 (L): HA 5.041 5.041 4.302 0.739 RESID 43 (L): CA 55.072 55.072 55.207 -0.135 RESID 43 (L): CB 42.661 42.661 41.340 1.321 RESID 43 (L): H 8.310 8.310 8.472 -0.162 RESID 44 (N): N 124.579 124.579 124.379 0.200 RESID 44 (N): HA 5.135 5.135 4.847 0.288 RESID 44 (N): C 175.736 175.736 175.876 -0.140 RESID 44 (N): CA 50.814 50.814 52.653 -1.839 RESID 44 (N): CB 40.280 40.280 39.638 0.642 RESID 44 (N): H 9.542 9.542 9.022 0.520 RESID 45 (E): N 118.210 118.210 120.566 -2.356 RESID 45 (E): HA 4.088 4.088 4.088 0.000 RESID 45 (E): C 179.010 179.010 178.204 0.806 RESID 45 (E): CA 60.349 60.349 59.956 0.393 RESID 45 (E): CB 28.908 28.908 29.283 -0.375 RESID 45 (E): H 8.752 8.752 9.034 -0.282 RESID 46 (T): N 116.430 116.430 114.239 2.191 RESID 46 (T): HA 4.114 4.114 4.000 0.114 RESID 46 (T): C 176.994 176.994 176.292 0.702 RESID 46 (T): CA 66.260 66.260 67.035 -0.775 RESID 46 (T): CB 68.270 68.270 68.348 -0.078 RESID 46 (T): H 8.043 8.043 8.229 -0.186 RESID 47 (D): N 124.380 124.380 122.771 1.609 RESID 47 (D): HA 4.344 4.344 4.367 -0.023 RESID 47 (D): C 178.914 178.914 178.608 0.306 RESID 47 (D): CA 58.630 58.630 57.778 0.852 RESID 47 (D): CB 42.350 42.350 40.480 1.869 RESID 47 (D): H 8.475 8.475 8.193 0.282 RESID 48 (L): N 116.889 116.889 119.100 -2.211 RESID 48 (L): HA 4.118 4.118 4.129 -0.011 RESID 48 (L): C 175.839 175.839 179.140 -3.301 RESID 48 (L): CA 57.432 57.432 57.809 -0.377 RESID 48 (L): CB 41.430 41.430 41.843 -0.413 RESID 48 (L): H 8.082 8.082 8.591 -0.509 RESID 49 (T): N 112.550 112.550 115.198 -2.648 RESID 49 (T): HA 4.310 4.310 4.143 0.167 RESID 49 (T): C 177.306 177.306 176.409 0.897 RESID 49 (T): CA 64.520 64.520 66.050 -1.530 RESID 49 (T): CB 69.525 69.525 68.962 0.563 RESID 49 (T): H 7.743 7.743 7.756 -0.013 RESID 50 (Q): N 121.570 121.570 120.850 0.720 RESID 50 (Q): HA 4.344 4.344 4.235 0.109 RESID 50 (Q): C 178.308 178.308 178.328 -0.020 RESID 50 (Q): CA 58.630 58.630 57.787 0.843 RESID 50 (Q): CB 30.850 30.850 28.443 2.407 RESID 50 (Q): H 8.519 8.519 8.015 0.504 RESID 51 (I): N 120.320 120.320 121.495 -1.175 RESID 51 (I): HA 3.573 3.573 3.987 -0.414 RESID 51 (I): CA 69.155 69.155 65.989 3.166 RESID 51 (I): CB 35.659 35.659 35.676 -0.017 RESID 51 (I): H 8.663 8.663 8.878 -0.215 RESID 52 (P): HA 4.301 4.301 4.432 -0.131 RESID 52 (P): C 179.686 179.686 178.616 1.070 RESID 52 (P): CA 66.190 66.190 65.327 0.863 RESID 52 (P): CB 31.270 31.270 31.417 -0.147 RESID 53 (K): N 116.520 116.520 118.615 -2.095 RESID 53 (K): HA 4.231 4.231 4.193 0.038 RESID 53 (K): C 179.475 179.475 179.113 0.362 RESID 53 (K): CA 59.017 59.017 58.516 0.501 RESID 53 (K): CB 31.796 31.796 31.958 -0.162 RESID 53 (K): H 7.016 7.016 7.451 -0.435 RESID 54 (V): N 125.220 125.220 114.762 10.458 RESID 54 (V): HA 3.022 3.022 3.889 -0.867 RESID 54 (V): C 177.692 177.692 176.586 1.106 RESID 54 (V): CA 65.860 65.860 64.881 0.979 RESID 54 (V): CB 30.623 30.623 31.657 -1.034 RESID 54 (V): H 8.068 8.068 8.157 -0.089 RESID 55 (I): N 119.943 119.943 119.143 0.800 RESID 55 (I): HA 3.641 3.641 4.265 -0.624 RESID 55 (I): C 177.515 177.515 177.709 -0.194 RESID 55 (I): CA 66.896 66.896 63.885 3.011 RESID 55 (I): CB 38.500 38.500 39.067 -0.567 RESID 55 (I): H 7.589 7.589 7.415 0.174 RESID 56 (E): N 118.310 118.310 120.970 -2.660 RESID 56 (E): HA 4.010 4.010 4.035 -0.025 RESID 56 (E): C 178.518 178.518 179.247 -0.729 RESID 56 (E): CA 59.603 59.603 59.758 -0.155 RESID 56 (E): CB 29.776 29.776 29.655 0.121 RESID 56 (E): H 7.794 7.794 8.510 -0.716 RESID 57 (Y): N 120.510 120.510 119.629 0.881 RESID 57 (Y): HA 4.239 4.239 4.268 -0.029 RESID 57 (Y): C 178.919 178.919 177.762 1.157 RESID 57 (Y): CA 61.600 61.600 59.516 2.084 RESID 57 (Y): CB 39.060 39.060 37.677 1.383 RESID 57 (Y): H 8.495 8.495 8.488 0.007 RESID 58 (C): N 117.760 117.760 117.919 -0.159 RESID 58 (C): HA 4.685 4.685 4.398 0.287 RESID 58 (C): C 177.217 177.217 176.490 0.727 RESID 58 (C): CA 52.020 52.020 61.589 -9.569 RESID 58 (C): CB 31.667 31.667 27.248 4.419 RESID 58 (C): H 8.672 8.672 7.987 0.685 RESID 59 (K): N 120.550 120.550 120.225 0.325 RESID 59 (K): HA 4.008 4.008 4.149 -0.141 RESID 59 (K): C 179.247 179.247 178.343 0.904 RESID 59 (K): CA 59.790 59.790 58.731 1.059 RESID 59 (K): CB 32.800 32.800 32.146 0.654 RESID 59 (K): H 8.481 8.481 8.198 0.283 RESID 60 (K): N 116.830 116.830 118.306 -1.476 RESID 60 (K): HA 4.166 4.166 4.264 -0.098 RESID 60 (K): C 176.432 176.432 177.517 -1.085 RESID 60 (K): CA 57.260 57.260 57.995 -0.735 RESID 60 (K): CB 33.760 33.760 33.275 0.485 RESID 60 (K): H 7.455 7.455 8.057 -0.602 RESID 61 (N): N 117.140 117.140 119.110 -1.970 RESID 61 (N): HA 4.686 4.686 5.481 -0.795 RESID 61 (N): CA 51.300 51.300 51.019 0.281 RESID 61 (N): CB 40.208 40.208 39.712 0.497 RESID 61 (N): H 7.368 7.368 7.988 -0.620 RESID 62 (P): HA 4.227 4.227 4.439 -0.212 RESID 62 (P): C 177.511 177.511 177.583 -0.072 RESID 62 (P): CA 65.430 65.430 64.817 0.614 RESID 62 (P): CB 31.800 31.800 32.190 -0.390 RESID 63 (Q): N 114.045 114.045 113.801 0.244 RESID 63 (Q): HA 4.450 4.450 4.199 0.251 RESID 63 (Q): C 177.766 177.766 176.423 1.343 RESID 63 (Q): CA 56.200 56.200 57.156 -0.956 RESID 63 (Q): CB 28.200 28.200 28.215 -0.015 RESID 63 (Q): H 8.578 8.578 8.396 0.182 RESID 64 (K): N 119.960 119.960 120.460 -0.500 RESID 64 (K): HA 4.452 4.452 4.190 0.262 RESID 64 (K): C 176.151 176.151 175.360 0.791 RESID 64 (K): CA 55.660 55.660 55.833 -0.173 RESID 64 (K): CB 33.500 33.500 32.845 0.655 RESID 64 (K): H 7.628 7.628 7.641 -0.013 RESID 65 (N): N 120.139 120.139 118.964 1.175 RESID 65 (N): HA 4.807 4.807 4.592 0.215 RESID 65 (N): CA 54.070 54.070 52.603 1.467 RESID 65 (N): CB 38.070 38.070 39.453 -1.383 RESID 65 (N): H 8.936 8.936 8.435 0.501 RESID 66 (L): N 129.960 129.960 128.341 1.619 RESID 66 (L): HA 4.165 4.165 3.466 0.699 RESID 66 (L): C 176.948 176.948 177.581 -0.633 RESID 66 (L): CA 59.220 59.220 57.440 1.780 RESID 66 (L): CB 42.830 42.830 41.999 0.831 RESID 66 (L): H 8.939 8.939 8.479 0.460 RESID 67 (Y): N 115.770 115.770 116.114 -0.344 RESID 67 (Y): HA 4.077 4.077 4.282 -0.205 RESID 67 (Y): C 178.731 178.731 177.846 0.885 RESID 67 (Y): CA 61.277 61.277 58.438 2.838 RESID 67 (Y): CB 36.768 36.768 37.808 -1.040 RESID 67 (Y): H 9.409 9.409 7.892 1.517 RESID 68 (T): N 112.470 112.470 116.442 -3.972 RESID 68 (T): HA 4.268 4.268 4.027 0.241 RESID 68 (T): C 176.104 176.104 176.651 -0.547 RESID 68 (T): CA 64.650 64.650 66.084 -1.434 RESID 68 (T): CB 70.268 70.268 68.269 1.999 RESID 68 (T): H 8.076 8.076 8.243 -0.167 RESID 69 (F): N 123.660 123.660 120.122 3.538 RESID 69 (F): HA 2.811 2.811 4.536 -1.725 RESID 69 (F): C 176.290 176.290 176.423 -0.133 RESID 69 (F): CA 61.510 61.510 56.971 4.539 RESID 69 (F): CB 39.610 39.610 37.430 2.180 RESID 69 (F): H 7.969 7.969 7.677 0.292 RESID 70 (K): N 113.530 113.530 119.160 -5.630 RESID 70 (K): HA 3.757 3.757 4.171 -0.414 RESID 70 (K): C 176.269 176.269 178.520 -2.251 RESID 70 (K): CA 57.840 57.840 57.383 0.457 RESID 70 (K): CB 32.520 32.520 32.620 -0.100 RESID 70 (K): H 6.957 6.957 7.730 -0.773 RESID 71 (N): N 117.360 117.360 119.356 -1.996 RESID 71 (N): HA 4.652 4.652 4.585 0.067 RESID 71 (N): C 175.155 175.155 177.035 -1.880 RESID 71 (N): CA 53.273 53.273 55.245 -1.972 RESID 71 (N): CB 38.870 38.870 38.022 0.848 RESID 71 (N): H 7.488 7.488 8.007 -0.519 RESID 72 (Q): N 119.610 119.610 118.151 1.459 RESID 72 (Q): HA 4.202 4.202 4.275 -0.073 RESID 72 (Q): C 179.467 179.467 176.060 3.407 RESID 72 (Q): CA 56.160 56.160 56.575 -0.415 RESID 72 (Q): CB 29.460 29.460 28.895 0.565 RESID 72 (Q): H 7.611 7.611 8.272 -0.661 RESID 73 (A): N 125.130 125.130 123.676 1.454 RESID 73 (A): HA 4.198 4.198 4.552 -0.354 RESID 73 (A): C 177.907 177.907 176.742 1.165 RESID 73 (A): CA 52.761 52.761 51.163 1.598 RESID 73 (A): CB 19.028 19.028 19.172 -0.144 RESID 73 (A): H 8.072 8.072 7.366 0.706 RESID 74 (S): N 115.100 115.100 120.867 -5.767 RESID 74 (S): HA 4.344 4.344 4.130 0.214 RESID 74 (S): C 174.562 174.562 174.977 -0.415 RESID 74 (S): CA 58.640 58.640 58.848 -0.208 RESID 74 (S): CB 63.660 63.660 63.640 0.020 RESID 74 (S): H 8.114 8.114 8.766 -0.652 RESID 75 (N): N 120.950 120.950 119.392 1.558 RESID 75 (N): HA 4.698 4.698 4.340 0.358 RESID 75 (N): C 174.790 174.790 173.814 0.976 RESID 75 (N): CA 53.340 53.340 54.514 -1.174 RESID 75 (N): CB 38.980 38.980 38.209 0.771 RESID 75 (N): H 8.283 8.283 8.143 0.140 RESID 76 (D): N 120.550 120.550 121.149 -0.599 RESID 76 (D): HA 4.603 4.603 4.742 -0.139 RESID 76 (D): C 175.588 175.588 174.316 1.272 RESID 76 (D): CA 53.940 53.940 53.853 0.087 RESID 76 (D): CB 40.510 40.510 42.403 -1.893 RESID 76 (D): H 8.201 8.201 8.281 -0.080 RESID 77 (L): N 123.780 123.780 125.781 -2.001 RESID 77 (L): HA 4.600 4.600 4.575 0.025 RESID 77 (L): CA 52.980 52.980 51.920 1.060 RESID 77 (L): CB 41.850 41.850 42.267 -0.417 RESID 77 (L): H 8.021 8.021 8.282 -0.261 RESID 78 (P): HA 4.417 4.417 4.429 -0.012 RESID 78 (P): C 176.058 176.058 175.994 0.064 RESID 78 (P): CA 63.260 63.260 62.980 0.280 RESID 78 (P): CB 31.956 31.956 32.201 -0.245 N HA C CA CB H RESID 3 (E): 1.116 0.086 -0.650 -0.062 -0.671 0.166 RESID 4 (S): 2.497 0.084 0.624 1.445 2.023 0.355 RESID 5 (A): -0.662 0.017 0.618 1.105 -0.921 -0.063 RESID 6 (K): 0.979 0.409 1.787 0.946 0.699 -0.270 RESID 7 (D): 0.752 -0.132 1.235 1.142 -0.391 0.244 RESID 8 (M): 0.757 0.048 1.165 -0.130 1.966 0.549 RESID 9 (T): -0.988 0.478 1.070 -0.783 1.982 1.673 RESID 10 (C): -5.059 0.375 0.136 -5.049 6.426 0.911 RESID 11 (Q): 1.314 -0.151 -0.910 -0.117 0.701 0.606 RESID 12 (E): -1.688 -0.160 0.368 0.881 2.371 -0.160 RESID 13 (F): -2.161 -0.001 -1.512 -0.185 -0.140 -0.370 RESID 14 (I): 0.071 -0.053 1.245 0.024 -0.362 0.136 RESID 15 (D): 0.809 0.011 -1.621 0.264 -1.530 -0.190 RESID 16 (L): 3.519 -0.266 0.579 -0.035 0.683 -0.150 RESID 17 (N): 0.018 -0.160 ----- 0.849 1.005 -1.116 RESID 18 (P): ----- 0.026 1.196 0.460 0.668 ----- RESID 19 (K): -2.165 -0.116 -2.052 -0.591 3.015 -0.367 RESID 20 (A): -5.253 -0.059 -1.901 -2.359 3.600 0.643 RESID 21 (M): -0.961 -0.404 -0.254 1.653 0.591 -1.328 RESID 22 (T): -1.049 -0.098 ----- 1.059 -1.252 0.990 RESID 23 (P): ----- -0.794 -0.188 -0.189 -0.031 ----- RESID 24 (V): -2.288 -0.347 -1.002 1.003 1.059 -0.336 RESID 25 (A): 0.838 -0.485 -0.531 0.710 0.327 0.911 RESID 26 (W): -2.517 -0.917 1.003 3.710 -1.082 1.337 RESID 27 (W): -0.953 -0.528 -0.627 -1.075 0.485 -0.709 RESID 28 (M): 1.810 0.470 0.661 0.807 -2.161 -0.160 RESID 29 (L): 1.289 -0.415 1.590 0.488 0.434 0.306 RESID 30 (H): -0.266 -0.306 2.163 1.525 -2.172 -0.358 RESID 31 (E): 9.782 0.509 0.739 -0.942 -0.937 1.662 RESID 32 (E): -2.039 -0.483 -1.588 0.816 -2.683 0.813 RESID 33 (T): -4.423 0.507 -0.665 -1.704 2.234 0.099 RESID 34 (V): 0.833 0.016 -2.120 2.107 -1.215 0.220 RESID 35 (Y): 6.238 0.052 ----- 1.706 0.772 0.364 RESID 36 (K): 9.681 0.130 ----- -1.186 -0.360 -0.235 RESID 37 (G): 4.478 ----- 0.224 1.210 ----- -1.349 RESID 38 (G): 1.696 ----- 1.129 0.619 ----- 0.530 RESID 39 (D): 5.772 -0.119 1.997 1.425 -0.205 0.098 RESID 40 (T): -7.749 -0.667 0.106 -2.063 3.772 0.046 RESID 41 (V): 6.967 -0.669 -2.294 0.210 -0.768 0.388 RESID 42 (T): 5.251 0.455 -1.836 -3.917 1.052 0.026 RESID 43 (L): -1.838 0.739 ----- -0.135 1.321 -0.162 RESID 44 (N): 0.200 0.288 -0.140 -1.839 0.642 0.520 RESID 45 (E): -2.356 0.000 0.806 0.393 -0.375 -0.282 RESID 46 (T): 2.191 0.114 0.702 -0.775 -0.078 -0.186 RESID 47 (D): 1.609 -0.023 0.306 0.852 1.869 0.282 RESID 48 (L): -2.211 -0.011 -3.301 -0.377 -0.413 -0.509 RESID 49 (T): -2.648 0.167 0.897 -1.530 0.563 -0.013 RESID 50 (Q): 0.720 0.109 -0.020 0.843 2.407 0.504 RESID 51 (I): -1.175 -0.414 ----- 3.166 -0.017 -0.215 RESID 52 (P): ----- -0.131 1.070 0.863 -0.147 ----- RESID 53 (K): -2.095 0.038 0.362 0.501 -0.162 -0.435 RESID 54 (V): 10.458 -0.867 1.106 0.979 -1.034 -0.089 RESID 55 (I): 0.800 -0.624 -0.194 3.011 -0.567 0.174 RESID 56 (E): -2.660 -0.025 -0.729 -0.155 0.121 -0.716 RESID 57 (Y): 0.881 -0.029 1.157 2.084 1.383 0.007 RESID 58 (C): -0.159 0.287 0.727 -9.569 4.419 0.685 RESID 59 (K): 0.325 -0.141 0.904 1.059 0.654 0.283 RESID 60 (K): -1.476 -0.098 -1.085 -0.735 0.485 -0.602 RESID 61 (N): -1.970 -0.795 ----- 0.281 0.497 -0.620 RESID 62 (P): ----- -0.212 -0.072 0.614 -0.390 ----- RESID 63 (Q): 0.244 0.251 1.343 -0.956 -0.015 0.182 RESID 64 (K): -0.500 0.262 0.791 -0.173 0.655 -0.013 RESID 65 (N): 1.175 0.215 ----- 1.467 -1.383 0.501 RESID 66 (L): 1.619 0.699 -0.633 1.780 0.831 0.460 RESID 67 (Y): -0.344 -0.205 0.885 2.838 -1.040 1.517 RESID 68 (T): -3.972 0.241 -0.547 -1.434 1.999 -0.167 RESID 69 (F): 3.538 -1.725 -0.133 4.539 2.180 0.292 RESID 70 (K): -5.630 -0.414 -2.251 0.457 -0.100 -0.773 RESID 71 (N): -1.996 0.067 -1.880 -1.972 0.848 -0.519 RESID 72 (Q): 1.459 -0.073 3.407 -0.415 0.565 -0.661 RESID 73 (A): 1.454 -0.354 1.165 1.598 -0.144 0.706 RESID 74 (S): -5.767 0.214 -0.415 -0.208 0.020 -0.652 RESID 75 (N): 1.558 0.358 0.976 -1.174 0.771 0.140 RESID 76 (D): -0.599 -0.139 1.272 0.087 -1.893 -0.080 RESID 77 (L): -2.001 0.025 ----- 1.060 -0.417 -0.261 RESID 78 (P): ----- -0.012 0.064 0.280 -0.245 ----- DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 72 Average Difference: -0.224 +/- 3.409 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 79 Average Difference: 0.077 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.248 ppm Count: 68 Average Difference: -0.093 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.885 ppm Count: 77 Average Difference: -0.161 +/- 1.891 ppm DATA CS_STAT_INFO CB RMS: 1.582 ppm Count: 75 Average Difference: -0.443 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 72 Average Difference: -0.072 +/- 0.613 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 118.021 0.419 RESID 2 (N): HA 4.660 4.660 4.652 0.008 RESID 2 (N): C 174.884 174.884 175.533 -0.649 RESID 2 (N): CA 53.730 53.730 53.281 0.449 RESID 2 (N): CB 38.500 38.500 38.450 0.050 RESID 2 (N): H 8.869 8.869 8.358 0.511 RESID 3 (E): N 121.390 121.390 119.357 2.033 RESID 3 (E): HA 4.416 4.416 4.199 0.217 RESID 3 (E): C 175.916 175.916 176.541 -0.625 RESID 3 (E): CA 56.300 56.300 57.239 -0.939 RESID 3 (E): CB 29.810 29.810 29.659 0.151 RESID 3 (E): H 8.560 8.560 8.496 0.064 RESID 4 (S): N 118.190 118.190 112.118 6.072 RESID 4 (S): HA 4.716 4.716 4.203 0.513 RESID 4 (S): C 175.686 175.686 174.572 1.114 RESID 4 (S): CA 57.890 57.890 57.578 0.312 RESID 4 (S): CB 65.080 65.080 62.840 2.240 RESID 4 (S): H 8.802 8.802 7.869 0.933 RESID 5 (A): N 128.990 128.990 129.324 -0.334 RESID 5 (A): HA 4.142 4.142 4.128 0.014 RESID 5 (A): C 179.112 179.112 178.903 0.209 RESID 5 (A): CA 55.880 55.880 54.540 1.340 RESID 5 (A): CB 18.110 18.110 19.048 -0.938 RESID 5 (A): H 8.992 8.992 8.999 -0.007 RESID 6 (K): N 114.810 114.810 115.745 -0.935 RESID 6 (K): HA 3.221 3.221 2.847 0.374 RESID 6 (K): C 177.448 177.448 176.924 0.524 RESID 6 (K): CA 57.740 57.740 58.309 -0.569 RESID 6 (K): CB 31.830 31.830 31.939 -0.109 RESID 6 (K): H 7.776 7.776 7.744 0.032 RESID 7 (D): N 119.190 119.190 116.482 2.708 RESID 7 (D): HA 4.748 4.748 4.760 -0.012 RESID 7 (D): C 176.254 176.254 175.454 0.800 RESID 7 (D): CA 53.800 53.800 52.868 0.932 RESID 7 (D): CB 41.560 41.560 41.468 0.092 RESID 7 (D): H 7.744 7.744 7.433 0.311 RESID 8 (M): N 122.540 122.540 121.330 1.210 RESID 8 (M): HA 4.502 4.502 4.477 0.025 RESID 8 (M): C 176.932 176.932 175.861 1.071 RESID 8 (M): CA 56.390 56.390 56.526 -0.136 RESID 8 (M): CB 35.300 35.300 33.249 2.051 RESID 8 (M): H 7.925 7.925 7.362 0.563 RESID 9 (T): N 121.410 121.410 121.816 -0.406 RESID 9 (T): HA 4.794 4.794 4.358 0.436 RESID 9 (T): C 176.198 176.198 175.333 0.865 RESID 9 (T): CA 61.960 61.960 62.805 -0.845 RESID 9 (T): CB 72.200 72.200 70.305 1.895 RESID 9 (T): H 9.927 9.927 8.208 1.719 RESID 10 (C): N 121.150 121.150 126.037 -4.887 RESID 10 (C): HA 4.685 4.685 4.280 0.405 RESID 10 (C): C 177.324 177.324 176.965 0.359 RESID 10 (C): CA 56.970 56.970 62.542 -5.572 RESID 10 (C): CB 32.440 32.440 25.823 6.617 RESID 10 (C): H 9.765 9.765 8.857 0.908 RESID 11 (Q): N 121.360 121.360 119.728 1.632 RESID 11 (Q): HA 3.894 3.894 4.097 -0.203 RESID 11 (Q): C 176.902 176.902 177.645 -0.743 RESID 11 (Q): CA 58.680 58.680 58.521 0.159 RESID 11 (Q): CB 28.900 28.900 28.167 0.733 RESID 11 (Q): H 8.583 8.583 8.432 0.151 RESID 12 (E): N 117.090 117.090 119.367 -2.277 RESID 12 (E): HA 3.983 3.983 4.138 -0.155 RESID 12 (E): C 179.763 179.763 178.945 0.818 RESID 12 (E): CA 59.528 59.528 57.826 1.702 RESID 12 (E): CB 31.830 31.830 29.859 1.971 RESID 12 (E): H 7.867 7.867 7.712 0.155 RESID 13 (F): N 119.630 119.630 122.227 -2.597 RESID 13 (F): HA 4.269 4.269 4.258 0.011 RESID 13 (F): C 176.432 176.432 177.974 -1.542 RESID 13 (F): CA 61.150 61.150 61.271 -0.121 RESID 13 (F): CB 39.520 39.520 39.640 -0.120 RESID 13 (F): H 8.182 8.182 8.571 -0.389 RESID 14 (I): N 114.180 114.180 114.197 -0.017 RESID 14 (I): HA 3.761 3.761 3.775 -0.014 RESID 14 (I): C 177.089 177.089 175.820 1.269 RESID 14 (I): CA 63.030 63.030 63.016 0.014 RESID 14 (I): CB 36.740 36.740 37.094 -0.354 RESID 14 (I): H 8.191 8.191 8.099 0.092 RESID 15 (D): N 120.260 120.260 119.251 1.009 RESID 15 (D): HA 4.716 4.716 4.649 0.067 RESID 15 (D): C 174.697 174.697 176.526 -1.829 RESID 15 (D): CA 54.080 54.080 53.613 0.467 RESID 15 (D): CB 40.810 40.810 42.710 -1.900 RESID 15 (D): H 7.478 7.478 7.592 -0.114 RESID 16 (L): N 122.985 122.985 119.445 3.540 RESID 16 (L): HA 4.067 4.067 4.244 -0.177 RESID 16 (L): C 176.710 176.710 176.195 0.515 RESID 16 (L): CA 55.028 55.028 55.262 -0.234 RESID 16 (L): CB 43.370 43.370 42.591 0.779 RESID 16 (L): H 7.226 7.226 7.294 -0.068 RESID 17 (N): N 119.620 119.620 119.105 0.515 RESID 17 (N): HA 4.634 4.634 4.774 -0.140 RESID 17 (N): CA 52.048 52.048 51.219 0.829 RESID 17 (N): CB 39.480 39.480 38.559 0.921 RESID 17 (N): H 7.265 7.265 8.370 -1.105 RESID 18 (P): HA 4.137 4.137 4.132 0.005 RESID 18 (P): C 179.247 179.247 177.902 1.345 RESID 18 (P): CA 65.370 65.370 64.461 0.909 RESID 18 (P): CB 32.610 32.610 31.927 0.683 RESID 19 (K): N 116.450 116.450 118.798 -2.348 RESID 19 (K): HA 3.856 3.856 3.946 -0.090 RESID 19 (K): C 176.995 176.995 178.923 -1.928 RESID 19 (K): CA 59.080 59.080 59.598 -0.518 RESID 19 (K): CB 34.940 34.940 31.970 2.970 RESID 19 (K): H 8.445 8.445 8.829 -0.384 RESID 20 (A): N 116.170 116.170 120.957 -4.787 RESID 20 (A): HA 4.255 4.255 4.328 -0.073 RESID 20 (A): C 177.511 177.511 179.418 -1.907 RESID 20 (A): CA 51.640 51.640 53.848 -2.208 RESID 20 (A): CB 21.660 21.660 18.092 3.568 RESID 20 (A): H 8.400 8.400 7.651 0.749 RESID 21 (M): N 117.850 117.850 118.319 -0.469 RESID 21 (M): HA 3.645 3.645 3.991 -0.346 RESID 21 (M): C 177.511 177.511 178.230 -0.719 RESID 21 (M): CA 61.418 61.418 59.995 1.423 RESID 21 (M): CB 33.220 33.220 32.321 0.899 RESID 21 (M): H 7.206 7.206 8.062 -0.856 RESID 22 (T): N 114.690 114.690 115.634 -0.944 RESID 22 (T): HA 4.115 4.115 4.204 -0.089 RESID 22 (T): CA 69.550 69.550 68.671 0.879 RESID 22 (T): CB 65.700 65.700 66.905 -1.205 RESID 22 (T): H 8.695 8.695 7.858 0.837 RESID 23 (P): HA 3.550 3.550 4.045 -0.495 RESID 23 (P): C 178.637 178.637 178.621 0.016 RESID 23 (P): CA 65.770 65.770 65.796 -0.026 RESID 23 (P): CB 31.182 31.182 31.026 0.156 RESID 24 (V): N 115.820 115.820 119.119 -3.299 RESID 24 (V): HA 3.675 3.675 3.791 -0.116 RESID 24 (V): C 177.464 177.464 178.430 -0.966 RESID 24 (V): CA 67.490 67.490 66.529 0.961 RESID 24 (V): CB 31.970 31.970 31.669 0.301 RESID 24 (V): H 7.441 7.441 8.037 -0.596 RESID 25 (A): N 122.670 122.670 122.840 -0.170 RESID 25 (A): HA 3.783 3.783 4.057 -0.274 RESID 25 (A): C 178.497 178.497 178.861 -0.364 RESID 25 (A): CA 55.620 55.620 55.357 0.263 RESID 25 (A): CB 18.852 18.852 18.431 0.420 RESID 25 (A): H 8.805 8.805 8.391 0.414 RESID 26 (W): N 118.270 118.270 120.763 -2.493 RESID 26 (W): HA 3.709 3.709 4.359 -0.650 RESID 26 (W): C 178.309 178.309 177.264 1.045 RESID 26 (W): CA 63.940 63.940 59.695 4.245 RESID 26 (W): CB 29.740 29.740 30.325 -0.585 RESID 26 (W): H 9.181 9.181 7.993 1.188 RESID 27 (W): N 119.740 119.740 120.675 -0.935 RESID 27 (W): HA 4.118 4.118 5.095 -0.977 RESID 27 (W): C 177.511 177.511 178.775 -1.264 RESID 27 (W): CA 60.588 60.588 59.192 1.396 RESID 27 (W): CB 30.021 30.021 29.043 0.978 RESID 27 (W): H 8.527 8.527 8.793 -0.266 RESID 28 (M): N 119.130 119.130 118.727 0.403 RESID 28 (M): HA 3.618 3.618 3.215 0.403 RESID 28 (M): C 177.587 177.587 177.561 0.026 RESID 28 (M): CA 58.540 58.540 57.621 0.919 RESID 28 (M): CB 29.392 29.392 31.612 -2.220 RESID 28 (M): H 7.756 7.756 7.938 -0.182 RESID 29 (L): N 117.820 117.820 117.034 0.786 RESID 29 (L): HA 3.559 3.559 3.944 -0.385 RESID 29 (L): C 179.417 179.417 176.067 3.350 RESID 29 (L): CA 57.043 57.043 56.189 0.854 RESID 29 (L): CB 42.676 42.676 42.461 0.215 RESID 29 (L): H 7.838 7.838 7.759 0.079 RESID 30 (H): N 113.790 113.790 114.900 -1.110 RESID 30 (H): HA 4.059 4.059 4.800 -0.741 RESID 30 (H): C 176.289 176.289 174.247 2.042 RESID 30 (H): CA 56.030 56.030 53.695 2.335 RESID 30 (H): CB 29.216 29.216 30.431 -1.216 RESID 30 (H): H 7.757 7.757 8.589 -0.832 RESID 31 (E): N 125.870 125.870 123.867 2.003 RESID 31 (E): HA 4.450 4.450 4.407 0.043 RESID 31 (E): C 176.775 176.775 177.066 -0.291 RESID 31 (E): CA 56.160 56.160 56.579 -0.419 RESID 31 (E): CB 28.386 28.386 30.323 -1.937 RESID 31 (E): H 8.916 8.916 8.647 0.269 RESID 32 (E): N 116.185 116.185 118.727 -2.542 RESID 32 (E): HA 3.563 3.563 3.996 -0.433 RESID 32 (E): C 174.994 174.994 176.226 -1.232 RESID 32 (E): CA 58.090 58.090 56.783 1.307 RESID 32 (E): CB 26.783 26.783 28.382 -1.599 RESID 32 (E): H 9.330 9.330 8.284 1.046 RESID 33 (T): N 110.202 110.202 115.211 -5.009 RESID 33 (T): HA 4.696 4.696 4.219 0.477 RESID 33 (T): C 173.529 173.529 174.618 -1.089 RESID 33 (T): CA 60.129 60.129 62.010 -1.881 RESID 33 (T): CB 71.864 71.864 69.710 2.154 RESID 33 (T): H 7.620 7.620 7.562 0.058 RESID 34 (V): N 121.967 121.967 125.214 -3.247 RESID 34 (V): HA 4.139 4.139 4.156 -0.017 RESID 34 (V): C 172.579 172.579 177.234 -4.655 RESID 34 (V): CA 63.032 63.032 62.407 0.625 RESID 34 (V): CB 32.594 32.594 32.483 0.111 RESID 34 (V): H 8.308 8.308 8.327 -0.019 RESID 35 (Y): N 129.550 129.550 129.231 0.319 RESID 35 (Y): HA 4.562 4.562 4.182 0.380 RESID 35 (Y): CA 58.660 58.660 58.420 0.240 RESID 35 (Y): CB 39.520 39.520 36.951 2.569 RESID 35 (Y): H 8.610 8.610 9.130 -0.520 RESID 36 (K): N 129.360 129.360 118.750 10.610 RESID 36 (K): HA 4.411 4.411 3.924 0.487 RESID 36 (K): CA 55.626 55.626 57.072 -1.446 RESID 36 (K): CB 32.790 32.790 29.595 3.195 RESID 36 (K): H 8.509 8.509 8.345 0.164 RESID 37 (G): N 109.150 109.150 104.379 4.771 RESID 37 (G): C 174.428 174.428 175.201 -0.773 RESID 37 (G): CA 46.427 46.427 45.018 1.409 RESID 37 (G): H 6.819 6.819 8.287 -1.468 RESID 38 (G): N 110.780 110.780 108.848 1.932 RESID 38 (G): C 174.108 174.108 173.916 0.192 RESID 38 (G): CA 44.972 44.972 43.748 1.224 RESID 38 (G): H 8.365 8.365 7.872 0.493 RESID 39 (D): N 120.800 120.800 120.811 -0.011 RESID 39 (D): HA 4.789 4.789 4.611 0.178 RESID 39 (D): C 177.820 177.820 175.964 1.856 RESID 39 (D): CA 55.340 55.340 54.581 0.759 RESID 39 (D): CB 41.150 41.150 41.162 -0.012 RESID 39 (D): H 8.476 8.476 8.478 -0.002 RESID 40 (T): N 111.201 111.201 118.430 -7.229 RESID 40 (T): HA 3.753 3.753 3.433 0.320 RESID 40 (T): C 175.526 175.526 174.636 0.890 RESID 40 (T): CA 60.300 60.300 63.034 -2.734 RESID 40 (T): CB 71.278 71.278 68.822 2.456 RESID 40 (T): H 8.132 8.132 8.467 -0.335 RESID 41 (V): N 125.014 125.014 116.063 8.951 RESID 41 (V): HA 3.831 3.831 3.542 0.289 RESID 41 (V): C 174.100 174.100 175.037 -0.937 RESID 41 (V): CA 63.988 63.988 63.807 0.181 RESID 41 (V): CB 30.465 30.465 29.618 0.847 RESID 41 (V): H 8.278 8.278 7.070 1.208 RESID 42 (T): N 121.970 121.970 114.546 7.424 RESID 42 (T): HA 4.603 4.603 4.369 0.234 RESID 42 (T): C 172.978 172.978 173.827 -0.849 RESID 42 (T): CA 60.166 60.166 63.323 -3.157 RESID 42 (T): CB 70.588 70.588 69.610 0.978 RESID 42 (T): H 7.849 7.849 7.238 0.611 RESID 43 (L): N 122.979 122.979 117.249 5.730 RESID 43 (L): HA 5.041 5.041 4.906 0.135 RESID 43 (L): CA 55.072 55.072 53.647 1.425 RESID 43 (L): CB 42.661 42.661 45.858 -3.197 RESID 43 (L): H 8.310 8.310 8.392 -0.082 RESID 44 (N): N 124.579 124.579 117.559 7.020 RESID 44 (N): HA 5.135 5.135 5.066 0.069 RESID 44 (N): C 175.736 175.736 174.938 0.798 RESID 44 (N): CA 50.814 50.814 51.931 -1.117 RESID 44 (N): CB 40.280 40.280 41.817 -1.537 RESID 44 (N): H 9.542 9.542 9.335 0.207 RESID 45 (E): N 118.210 118.210 121.027 -2.817 RESID 45 (E): HA 4.088 4.088 4.127 -0.039 RESID 45 (E): C 179.010 179.010 178.457 0.553 RESID 45 (E): CA 60.349 60.349 59.570 0.779 RESID 45 (E): CB 28.908 28.908 29.586 -0.678 RESID 45 (E): H 8.752 8.752 8.999 -0.247 RESID 46 (T): N 116.430 116.430 115.858 0.572 RESID 46 (T): HA 4.114 4.114 3.941 0.173 RESID 46 (T): C 176.994 176.994 176.093 0.901 RESID 46 (T): CA 66.260 66.260 66.944 -0.684 RESID 46 (T): CB 68.270 68.270 68.464 -0.194 RESID 46 (T): H 8.043 8.043 8.297 -0.254 RESID 47 (D): N 124.380 124.380 122.413 1.967 RESID 47 (D): HA 4.344 4.344 4.394 -0.050 RESID 47 (D): C 178.914 178.914 178.475 0.439 RESID 47 (D): CA 58.630 58.630 57.618 1.012 RESID 47 (D): CB 42.350 42.350 40.709 1.641 RESID 47 (D): H 8.475 8.475 7.629 0.846 RESID 48 (L): N 116.889 116.889 119.007 -2.118 RESID 48 (L): HA 4.118 4.118 4.179 -0.061 RESID 48 (L): C 175.839 175.839 179.073 -3.234 RESID 48 (L): CA 57.432 57.432 57.779 -0.347 RESID 48 (L): CB 41.430 41.430 41.698 -0.268 RESID 48 (L): H 8.082 8.082 7.948 0.134 RESID 49 (T): N 112.550 112.550 114.888 -2.338 RESID 49 (T): HA 4.310 4.310 4.308 0.002 RESID 49 (T): C 177.306 177.306 176.404 0.902 RESID 49 (T): CA 64.520 64.520 65.358 -0.838 RESID 49 (T): CB 69.525 69.525 69.099 0.426 RESID 49 (T): H 7.743 7.743 7.809 -0.066 RESID 50 (Q): N 121.570 121.570 121.533 0.037 RESID 50 (Q): HA 4.344 4.344 4.261 0.083 RESID 50 (Q): C 178.308 178.308 178.279 0.029 RESID 50 (Q): CA 58.630 58.630 57.966 0.664 RESID 50 (Q): CB 30.850 30.850 28.414 2.436 RESID 50 (Q): H 8.519 8.519 8.057 0.462 RESID 51 (I): N 120.320 120.320 120.944 -0.624 RESID 51 (I): HA 3.573 3.573 3.868 -0.295 RESID 51 (I): CA 69.155 69.155 66.382 2.773 RESID 51 (I): CB 35.659 35.659 35.462 0.197 RESID 51 (I): H 8.663 8.663 8.735 -0.072 RESID 52 (P): HA 4.301 4.301 4.320 -0.019 RESID 52 (P): C 179.686 179.686 178.843 0.843 RESID 52 (P): CA 66.190 66.190 65.784 0.406 RESID 52 (P): CB 31.270 31.270 31.176 0.094 RESID 53 (K): N 116.520 116.520 118.573 -2.053 RESID 53 (K): HA 4.231 4.231 4.099 0.132 RESID 53 (K): C 179.475 179.475 179.055 0.420 RESID 53 (K): CA 59.017 59.017 59.848 -0.831 RESID 53 (K): CB 31.796 31.796 32.238 -0.442 RESID 53 (K): H 7.016 7.016 7.422 -0.406 RESID 54 (V): N 125.220 125.220 115.542 9.678 RESID 54 (V): HA 3.022 3.022 3.974 -0.952 RESID 54 (V): C 177.692 177.692 177.347 0.345 RESID 54 (V): CA 65.860 65.860 65.169 0.691 RESID 54 (V): CB 30.623 30.623 31.073 -0.450 RESID 54 (V): H 8.068 8.068 8.229 -0.161 RESID 55 (I): N 119.943 119.943 121.731 -1.788 RESID 55 (I): HA 3.641 3.641 4.161 -0.520 RESID 55 (I): C 177.515 177.515 177.883 -0.368 RESID 55 (I): CA 66.896 66.896 65.137 1.759 RESID 55 (I): CB 38.500 38.500 38.295 0.205 RESID 55 (I): H 7.589 7.589 7.486 0.103 RESID 56 (E): N 118.310 118.310 120.821 -2.511 RESID 56 (E): HA 4.010 4.010 4.036 -0.026 RESID 56 (E): C 178.518 178.518 179.229 -0.711 RESID 56 (E): CA 59.603 59.603 59.758 -0.155 RESID 56 (E): CB 29.776 29.776 29.647 0.129 RESID 56 (E): H 7.794 7.794 8.442 -0.648 RESID 57 (Y): N 120.510 120.510 119.515 0.995 RESID 57 (Y): HA 4.239 4.239 4.296 -0.057 RESID 57 (Y): C 178.919 178.919 177.714 1.205 RESID 57 (Y): CA 61.600 61.600 60.005 1.595 RESID 57 (Y): CB 39.060 39.060 37.899 1.161 RESID 57 (Y): H 8.495 8.495 8.606 -0.111 RESID 58 (C): N 117.760 117.760 117.886 -0.126 RESID 58 (C): HA 4.685 4.685 4.327 0.358 RESID 58 (C): C 177.217 177.217 176.404 0.813 RESID 58 (C): CA 52.020 52.020 61.492 -9.472 RESID 58 (C): CB 31.667 31.667 27.209 4.458 RESID 58 (C): H 8.672 8.672 7.935 0.737 RESID 59 (K): N 120.550 120.550 120.365 0.185 RESID 59 (K): HA 4.008 4.008 4.130 -0.122 RESID 59 (K): C 179.247 179.247 178.337 0.910 RESID 59 (K): CA 59.790 59.790 58.728 1.062 RESID 59 (K): CB 32.800 32.800 32.151 0.649 RESID 59 (K): H 8.481 8.481 8.212 0.269 RESID 60 (K): N 116.830 116.830 117.878 -1.048 RESID 60 (K): HA 4.166 4.166 4.255 -0.089 RESID 60 (K): C 176.432 176.432 177.360 -0.928 RESID 60 (K): CA 57.260 57.260 57.985 -0.725 RESID 60 (K): CB 33.760 33.760 33.165 0.595 RESID 60 (K): H 7.455 7.455 8.065 -0.610 RESID 61 (N): N 117.140 117.140 118.569 -1.429 RESID 61 (N): HA 4.686 4.686 5.203 -0.517 RESID 61 (N): CA 51.300 51.300 51.009 0.291 RESID 61 (N): CB 40.208 40.208 39.227 0.981 RESID 61 (N): H 7.368 7.368 7.686 -0.318 RESID 62 (P): HA 4.227 4.227 4.453 -0.226 RESID 62 (P): C 177.511 177.511 177.553 -0.042 RESID 62 (P): CA 65.430 65.430 64.751 0.678 RESID 62 (P): CB 31.800 31.800 32.114 -0.314 RESID 63 (Q): N 114.045 114.045 113.900 0.145 RESID 63 (Q): HA 4.450 4.450 4.198 0.252 RESID 63 (Q): C 177.766 177.766 176.051 1.715 RESID 63 (Q): CA 56.200 56.200 56.964 -0.764 RESID 63 (Q): CB 28.200 28.200 28.754 -0.554 RESID 63 (Q): H 8.578 8.578 8.319 0.259 RESID 64 (K): N 119.960 119.960 120.632 -0.672 RESID 64 (K): HA 4.452 4.452 4.216 0.236 RESID 64 (K): C 176.151 176.151 175.708 0.443 RESID 64 (K): CA 55.660 55.660 55.606 0.054 RESID 64 (K): CB 33.500 33.500 32.931 0.569 RESID 64 (K): H 7.628 7.628 7.552 0.076 RESID 65 (N): N 120.139 120.139 117.871 2.268 RESID 65 (N): HA 4.807 4.807 4.465 0.342 RESID 65 (N): CA 54.070 54.070 53.675 0.395 RESID 65 (N): CB 38.070 38.070 39.251 -1.181 RESID 65 (N): H 8.936 8.936 8.308 0.628 RESID 66 (L): N 129.960 129.960 123.056 6.904 RESID 66 (L): HA 4.165 4.165 3.655 0.510 RESID 66 (L): C 176.948 176.948 177.919 -0.971 RESID 66 (L): CA 59.220 59.220 56.678 2.542 RESID 66 (L): CB 42.830 42.830 42.342 0.488 RESID 66 (L): H 8.939 8.939 8.231 0.708 RESID 67 (Y): N 115.770 115.770 117.082 -1.312 RESID 67 (Y): HA 4.077 4.077 4.263 -0.186 RESID 67 (Y): C 178.731 178.731 177.847 0.884 RESID 67 (Y): CA 61.277 61.277 61.080 0.197 RESID 67 (Y): CB 36.768 36.768 37.956 -1.188 RESID 67 (Y): H 9.409 9.409 8.114 1.295 RESID 68 (T): N 112.470 112.470 117.043 -4.573 RESID 68 (T): HA 4.268 4.268 4.072 0.196 RESID 68 (T): C 176.104 176.104 176.537 -0.433 RESID 68 (T): CA 64.650 64.650 65.340 -0.690 RESID 68 (T): CB 70.268 70.268 68.493 1.776 RESID 68 (T): H 8.076 8.076 8.235 -0.159 RESID 69 (F): N 123.660 123.660 119.828 3.832 RESID 69 (F): HA 2.811 2.811 4.369 -1.558 RESID 69 (F): C 176.290 176.290 177.493 -1.203 RESID 69 (F): CA 61.510 61.510 57.752 3.758 RESID 69 (F): CB 39.610 39.610 37.783 1.827 RESID 69 (F): H 7.969 7.969 7.721 0.248 RESID 70 (K): N 113.530 113.530 121.221 -7.691 RESID 70 (K): HA 3.757 3.757 3.946 -0.189 RESID 70 (K): C 176.269 176.269 178.486 -2.217 RESID 70 (K): CA 57.840 57.840 58.563 -0.723 RESID 70 (K): CB 32.520 32.520 32.207 0.313 RESID 70 (K): H 6.957 6.957 8.142 -1.185 RESID 71 (N): N 117.360 117.360 118.152 -0.792 RESID 71 (N): HA 4.652 4.652 4.562 0.090 RESID 71 (N): C 175.155 175.155 177.044 -1.889 RESID 71 (N): CA 53.273 53.273 55.290 -2.017 RESID 71 (N): CB 38.870 38.870 38.160 0.710 RESID 71 (N): H 7.488 7.488 8.439 -0.951 RESID 72 (Q): N 119.610 119.610 117.817 1.793 RESID 72 (Q): HA 4.202 4.202 4.142 0.060 RESID 72 (Q): C 179.467 179.467 175.842 3.625 RESID 72 (Q): CA 56.160 56.160 57.022 -0.862 RESID 72 (Q): CB 29.460 29.460 29.047 0.413 RESID 72 (Q): H 7.611 7.611 7.971 -0.360 RESID 73 (A): N 125.130 125.130 122.752 2.378 RESID 73 (A): HA 4.198 4.198 4.725 -0.527 RESID 73 (A): C 177.907 177.907 176.218 1.689 RESID 73 (A): CA 52.761 52.761 50.962 1.799 RESID 73 (A): CB 19.028 19.028 19.435 -0.407 RESID 73 (A): H 8.072 8.072 7.672 0.400 RESID 74 (S): N 115.100 115.100 120.257 -5.157 RESID 74 (S): HA 4.344 4.344 4.461 -0.117 RESID 74 (S): C 174.562 174.562 174.153 0.409 RESID 74 (S): CA 58.640 58.640 57.054 1.586 RESID 74 (S): CB 63.660 63.660 63.677 -0.017 RESID 74 (S): H 8.114 8.114 8.804 -0.690 RESID 75 (N): N 120.950 120.950 120.505 0.445 RESID 75 (N): HA 4.698 4.698 4.585 0.113 RESID 75 (N): C 174.790 174.790 176.161 -1.371 RESID 75 (N): CA 53.340 53.340 54.285 -0.945 RESID 75 (N): CB 38.980 38.980 39.130 -0.150 RESID 75 (N): H 8.283 8.283 7.839 0.444 RESID 76 (D): N 120.550 120.550 117.640 2.910 RESID 76 (D): HA 4.603 4.603 4.252 0.351 RESID 76 (D): C 175.588 175.588 175.372 0.216 RESID 76 (D): CA 53.940 53.940 56.287 -2.347 RESID 76 (D): CB 40.510 40.510 40.437 0.073 RESID 76 (D): H 8.201 8.201 8.686 -0.485 RESID 77 (L): N 123.780 123.780 121.003 2.777 RESID 77 (L): HA 4.600 4.600 4.195 0.405 RESID 77 (L): CA 52.980 52.980 53.888 -0.908 RESID 77 (L): CB 41.850 41.850 41.373 0.477 RESID 77 (L): H 8.021 8.021 7.623 0.398 RESID 78 (P): HA 4.417 4.417 4.507 -0.090 RESID 78 (P): C 176.058 176.058 175.563 0.495 RESID 78 (P): CA 63.260 63.260 62.492 0.768 RESID 78 (P): CB 31.956 31.956 32.203 -0.246 N HA C CA CB H RESID 3 (E): 2.033 0.217 -0.625 -0.939 0.151 0.064 RESID 4 (S): 6.072 0.513 1.114 0.312 2.240 0.933 RESID 5 (A): -0.334 0.014 0.209 1.340 -0.938 -0.007 RESID 6 (K): -0.935 0.374 0.524 -0.569 -0.109 0.032 RESID 7 (D): 2.708 -0.012 0.800 0.932 0.092 0.311 RESID 8 (M): 1.210 0.025 1.071 -0.136 2.051 0.563 RESID 9 (T): -0.406 0.436 0.865 -0.845 1.895 1.719 RESID 10 (C): -4.887 0.405 0.359 -5.572 6.617 0.908 RESID 11 (Q): 1.632 -0.203 -0.743 0.159 0.733 0.151 RESID 12 (E): -2.277 -0.155 0.818 1.702 1.971 0.155 RESID 13 (F): -2.597 0.011 -1.542 -0.121 -0.120 -0.389 RESID 14 (I): -0.017 -0.014 1.269 0.014 -0.354 0.092 RESID 15 (D): 1.009 0.067 -1.829 0.467 -1.900 -0.114 RESID 16 (L): 3.540 -0.177 0.515 -0.234 0.779 -0.068 RESID 17 (N): 0.515 -0.140 ----- 0.829 0.921 -1.105 RESID 18 (P): ----- 0.005 1.345 0.909 0.683 ----- RESID 19 (K): -2.348 -0.090 -1.928 -0.518 2.970 -0.384 RESID 20 (A): -4.787 -0.073 -1.907 -2.208 3.568 0.749 RESID 21 (M): -0.469 -0.346 -0.719 1.423 0.899 -0.856 RESID 22 (T): -0.944 -0.089 ----- 0.879 -1.205 0.837 RESID 23 (P): ----- -0.495 0.016 -0.026 0.156 ----- RESID 24 (V): -3.299 -0.116 -0.966 0.961 0.301 -0.596 RESID 25 (A): -0.170 -0.274 -0.364 0.263 0.420 0.414 RESID 26 (W): -2.493 -0.650 1.045 4.245 -0.585 1.188 RESID 27 (W): -0.935 -0.977 -1.264 1.396 0.978 -0.266 RESID 28 (M): 0.403 0.403 0.026 0.919 -2.220 -0.182 RESID 29 (L): 0.786 -0.385 3.350 0.854 0.215 0.079 RESID 30 (H): -1.110 -0.741 2.042 2.335 -1.216 -0.832 RESID 31 (E): 2.003 0.043 -0.291 -0.419 -1.937 0.269 RESID 32 (E): -2.542 -0.433 -1.232 1.307 -1.599 1.046 RESID 33 (T): -5.009 0.477 -1.089 -1.881 2.154 0.058 RESID 34 (V): -3.247 -0.017 -4.655 0.625 0.111 -0.019 RESID 35 (Y): 0.319 0.380 ----- 0.240 2.569 -0.520 RESID 36 (K): 10.610 0.487 ----- -1.446 3.195 0.164 RESID 37 (G): 4.771 ----- -0.773 1.409 ----- -1.468 RESID 38 (G): 1.932 ----- 0.192 1.224 ----- 0.493 RESID 39 (D): -0.011 0.178 1.856 0.759 -0.012 -0.002 RESID 40 (T): -7.229 0.320 0.890 -2.734 2.456 -0.335 RESID 41 (V): 8.951 0.289 -0.937 0.181 0.847 1.208 RESID 42 (T): 7.424 0.234 -0.849 -3.157 0.978 0.611 RESID 43 (L): 5.730 0.135 ----- 1.425 -3.197 -0.082 RESID 44 (N): 7.020 0.069 0.798 -1.117 -1.537 0.207 RESID 45 (E): -2.817 -0.039 0.553 0.779 -0.678 -0.247 RESID 46 (T): 0.572 0.173 0.901 -0.684 -0.194 -0.254 RESID 47 (D): 1.967 -0.050 0.439 1.012 1.641 0.846 RESID 48 (L): -2.118 -0.061 -3.234 -0.347 -0.268 0.134 RESID 49 (T): -2.338 0.002 0.902 -0.838 0.426 -0.066 RESID 50 (Q): 0.037 0.083 0.029 0.664 2.436 0.462 RESID 51 (I): -0.624 -0.295 ----- 2.773 0.197 -0.072 RESID 52 (P): ----- -0.019 0.843 0.406 0.094 ----- RESID 53 (K): -2.053 0.132 0.420 -0.831 -0.442 -0.406 RESID 54 (V): 9.678 -0.952 0.345 0.691 -0.450 -0.161 RESID 55 (I): -1.788 -0.520 -0.368 1.759 0.205 0.103 RESID 56 (E): -2.511 -0.026 -0.711 -0.155 0.129 -0.648 RESID 57 (Y): 0.995 -0.057 1.205 1.595 1.161 -0.111 RESID 58 (C): -0.126 0.358 0.813 -9.472 4.458 0.737 RESID 59 (K): 0.185 -0.122 0.910 1.062 0.649 0.269 RESID 60 (K): -1.048 -0.089 -0.928 -0.725 0.595 -0.610 RESID 61 (N): -1.429 -0.517 ----- 0.291 0.981 -0.318 RESID 62 (P): ----- -0.226 -0.042 0.678 -0.314 ----- RESID 63 (Q): 0.145 0.252 1.715 -0.764 -0.554 0.259 RESID 64 (K): -0.672 0.236 0.443 0.054 0.569 0.076 RESID 65 (N): 2.268 0.342 ----- 0.395 -1.181 0.628 RESID 66 (L): 6.904 0.510 -0.971 2.542 0.488 0.708 RESID 67 (Y): -1.312 -0.186 0.884 0.197 -1.188 1.295 RESID 68 (T): -4.573 0.196 -0.433 -0.690 1.776 -0.159 RESID 69 (F): 3.832 -1.558 -1.203 3.758 1.827 0.248 RESID 70 (K): -7.691 -0.189 -2.217 -0.723 0.313 -1.185 RESID 71 (N): -0.792 0.090 -1.889 -2.017 0.710 -0.951 RESID 72 (Q): 1.793 0.060 3.625 -0.862 0.413 -0.360 RESID 73 (A): 2.378 -0.527 1.689 1.799 -0.407 0.400 RESID 74 (S): -5.157 -0.117 0.409 1.586 -0.017 -0.690 RESID 75 (N): 0.445 0.113 -1.371 -0.945 -0.150 0.444 RESID 76 (D): 2.910 0.351 0.216 -2.347 0.073 -0.485 RESID 77 (L): 2.777 0.405 ----- -0.908 0.477 0.398 RESID 78 (P): ----- -0.090 0.495 0.768 -0.246 ----- DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 72 Average Difference: -0.318 +/- 3.632 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 79 Average Difference: 0.024 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 68 Average Difference: -0.003 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.838 ppm Count: 77 Average Difference: -0.080 +/- 1.848 ppm DATA CS_STAT_INFO CB RMS: 1.600 ppm Count: 75 Average Difference: -0.488 +/- 1.534 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 72 Average Difference: -0.081 +/- 0.608 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 118.154 0.286 RESID 2 (N): HA 4.660 4.660 4.591 0.069 RESID 2 (N): C 174.884 174.884 174.272 0.612 RESID 2 (N): CA 53.730 53.730 54.184 -0.454 RESID 2 (N): CB 38.500 38.500 38.190 0.310 RESID 2 (N): H 8.869 8.869 8.873 -0.004 RESID 3 (E): N 121.390 121.390 120.969 0.421 RESID 3 (E): HA 4.416 4.416 4.575 -0.159 RESID 3 (E): C 175.916 175.916 175.868 0.048 RESID 3 (E): CA 56.300 56.300 55.475 0.825 RESID 3 (E): CB 29.810 29.810 31.244 -1.434 RESID 3 (E): H 8.560 8.560 8.297 0.263 RESID 4 (S): N 118.190 118.190 118.977 -0.787 RESID 4 (S): HA 4.716 4.716 4.616 0.100 RESID 4 (S): C 175.686 175.686 174.655 1.031 RESID 4 (S): CA 57.890 57.890 57.165 0.725 RESID 4 (S): CB 65.080 65.080 63.030 2.050 RESID 4 (S): H 8.802 8.802 8.701 0.101 RESID 5 (A): N 128.990 128.990 128.233 0.757 RESID 5 (A): HA 4.142 4.142 4.029 0.113 RESID 5 (A): C 179.112 179.112 178.711 0.401 RESID 5 (A): CA 55.880 55.880 55.022 0.858 RESID 5 (A): CB 18.110 18.110 18.905 -0.795 RESID 5 (A): H 8.992 8.992 8.385 0.607 RESID 6 (K): N 114.810 114.810 114.705 0.105 RESID 6 (K): HA 3.221 3.221 2.460 0.761 RESID 6 (K): C 177.448 177.448 176.198 1.250 RESID 6 (K): CA 57.740 57.740 57.470 0.270 RESID 6 (K): CB 31.830 31.830 31.619 0.211 RESID 6 (K): H 7.776 7.776 8.085 -0.309 RESID 7 (D): N 119.190 119.190 116.341 2.849 RESID 7 (D): HA 4.748 4.748 4.913 -0.165 RESID 7 (D): C 176.254 176.254 175.019 1.235 RESID 7 (D): CA 53.800 53.800 52.412 1.388 RESID 7 (D): CB 41.560 41.560 41.607 -0.047 RESID 7 (D): H 7.744 7.744 7.526 0.218 RESID 8 (M): N 122.540 122.540 121.790 0.750 RESID 8 (M): HA 4.502 4.502 4.428 0.074 RESID 8 (M): C 176.932 176.932 175.679 1.253 RESID 8 (M): CA 56.390 56.390 56.534 -0.144 RESID 8 (M): CB 35.300 35.300 33.204 2.096 RESID 8 (M): H 7.925 7.925 7.574 0.351 RESID 9 (T): N 121.410 121.410 122.365 -0.955 RESID 9 (T): HA 4.794 4.794 4.403 0.391 RESID 9 (T): C 176.198 176.198 175.264 0.934 RESID 9 (T): CA 61.960 61.960 62.727 -0.767 RESID 9 (T): CB 72.200 72.200 70.232 1.968 RESID 9 (T): H 9.927 9.927 8.222 1.705 RESID 10 (C): N 121.150 121.150 125.991 -4.841 RESID 10 (C): HA 4.685 4.685 4.266 0.419 RESID 10 (C): C 177.324 177.324 177.115 0.209 RESID 10 (C): CA 56.970 56.970 62.530 -5.560 RESID 10 (C): CB 32.440 32.440 25.913 6.527 RESID 10 (C): H 9.765 9.765 8.890 0.875 RESID 11 (Q): N 121.360 121.360 119.741 1.619 RESID 11 (Q): HA 3.894 3.894 4.109 -0.215 RESID 11 (Q): C 176.902 176.902 177.659 -0.757 RESID 11 (Q): CA 58.680 58.680 58.508 0.173 RESID 11 (Q): CB 28.900 28.900 28.153 0.747 RESID 11 (Q): H 8.583 8.583 8.396 0.187 RESID 12 (E): N 117.090 117.090 119.434 -2.344 RESID 12 (E): HA 3.983 3.983 4.125 -0.142 RESID 12 (E): C 179.763 179.763 178.203 1.560 RESID 12 (E): CA 59.528 59.528 58.050 1.478 RESID 12 (E): CB 31.830 31.830 29.966 1.864 RESID 12 (E): H 7.867 7.867 7.730 0.137 RESID 13 (F): N 119.630 119.630 120.747 -1.117 RESID 13 (F): HA 4.269 4.269 4.250 0.019 RESID 13 (F): C 176.432 176.432 178.276 -1.844 RESID 13 (F): CA 61.150 61.150 61.289 -0.139 RESID 13 (F): CB 39.520 39.520 39.623 -0.103 RESID 13 (F): H 8.182 8.182 8.534 -0.352 RESID 14 (I): N 114.180 114.180 112.861 1.319 RESID 14 (I): HA 3.761 3.761 3.857 -0.096 RESID 14 (I): C 177.089 177.089 175.711 1.378 RESID 14 (I): CA 63.030 63.030 62.750 0.280 RESID 14 (I): CB 36.740 36.740 37.422 -0.681 RESID 14 (I): H 8.191 8.191 7.953 0.238 RESID 15 (D): N 120.260 120.260 119.840 0.420 RESID 15 (D): HA 4.716 4.716 4.678 0.038 RESID 15 (D): C 174.697 174.697 176.888 -2.191 RESID 15 (D): CA 54.080 54.080 54.246 -0.166 RESID 15 (D): CB 40.810 40.810 42.645 -1.835 RESID 15 (D): H 7.478 7.478 7.648 -0.170 RESID 16 (L): N 122.985 122.985 119.909 3.076 RESID 16 (L): HA 4.067 4.067 4.212 -0.145 RESID 16 (L): C 176.710 176.710 175.763 0.947 RESID 16 (L): CA 55.028 55.028 55.269 -0.241 RESID 16 (L): CB 43.370 43.370 42.607 0.763 RESID 16 (L): H 7.226 7.226 7.388 -0.162 RESID 17 (N): N 119.620 119.620 119.623 -0.003 RESID 17 (N): HA 4.634 4.634 4.775 -0.141 RESID 17 (N): CA 52.048 52.048 51.154 0.894 RESID 17 (N): CB 39.480 39.480 38.493 0.987 RESID 17 (N): H 7.265 7.265 8.417 -1.152 RESID 18 (P): HA 4.137 4.137 4.238 -0.101 RESID 18 (P): C 179.247 179.247 178.648 0.599 RESID 18 (P): CA 65.370 65.370 64.453 0.917 RESID 18 (P): CB 32.610 32.610 32.003 0.607 RESID 19 (K): N 116.450 116.450 120.125 -3.675 RESID 19 (K): HA 3.856 3.856 3.958 -0.102 RESID 19 (K): C 176.995 176.995 178.255 -1.260 RESID 19 (K): CA 59.080 59.080 59.663 -0.583 RESID 19 (K): CB 34.940 34.940 31.927 3.013 RESID 19 (K): H 8.445 8.445 8.750 -0.305 RESID 20 (A): N 116.170 116.170 118.992 -2.822 RESID 20 (A): HA 4.255 4.255 4.401 -0.146 RESID 20 (A): C 177.511 177.511 178.839 -1.328 RESID 20 (A): CA 51.640 51.640 53.326 -1.686 RESID 20 (A): CB 21.660 21.660 18.435 3.225 RESID 20 (A): H 8.400 8.400 7.723 0.677 RESID 21 (M): N 117.850 117.850 119.831 -1.981 RESID 21 (M): HA 3.645 3.645 4.040 -0.395 RESID 21 (M): C 177.511 177.511 178.167 -0.656 RESID 21 (M): CA 61.418 61.418 59.896 1.522 RESID 21 (M): CB 33.220 33.220 32.609 0.611 RESID 21 (M): H 7.206 7.206 7.933 -0.727 RESID 22 (T): N 114.690 114.690 114.810 -0.120 RESID 22 (T): HA 4.115 4.115 4.183 -0.068 RESID 22 (T): CA 69.550 69.550 68.162 1.387 RESID 22 (T): CB 65.700 65.700 66.106 -0.406 RESID 22 (T): H 8.695 8.695 7.997 0.698 RESID 23 (P): HA 3.550 3.550 4.636 -1.086 RESID 23 (P): C 178.637 178.637 179.203 -0.566 RESID 23 (P): CA 65.770 65.770 66.235 -0.465 RESID 23 (P): CB 31.182 31.182 31.282 -0.100 RESID 24 (V): N 115.820 115.820 119.810 -3.990 RESID 24 (V): HA 3.675 3.675 4.028 -0.353 RESID 24 (V): C 177.464 177.464 178.834 -1.370 RESID 24 (V): CA 67.490 67.490 65.981 1.509 RESID 24 (V): CB 31.970 31.970 30.987 0.983 RESID 24 (V): H 7.441 7.441 7.588 -0.147 RESID 25 (A): N 122.670 122.670 122.959 -0.289 RESID 25 (A): HA 3.783 3.783 4.088 -0.305 RESID 25 (A): C 178.497 178.497 179.315 -0.818 RESID 25 (A): CA 55.620 55.620 55.331 0.289 RESID 25 (A): CB 18.852 18.852 18.574 0.278 RESID 25 (A): H 8.805 8.805 8.803 0.002 RESID 26 (W): N 118.270 118.270 121.222 -2.952 RESID 26 (W): HA 3.709 3.709 4.432 -0.723 RESID 26 (W): C 178.309 178.309 177.767 0.542 RESID 26 (W): CA 63.940 63.940 61.527 2.413 RESID 26 (W): CB 29.740 29.740 29.679 0.061 RESID 26 (W): H 9.181 9.181 8.248 0.933 RESID 27 (W): N 119.740 119.740 120.255 -0.515 RESID 27 (W): HA 4.118 4.118 3.684 0.434 RESID 27 (W): C 177.511 177.511 178.432 -0.921 RESID 27 (W): CA 60.588 60.588 60.806 -0.218 RESID 27 (W): CB 30.021 30.021 29.646 0.375 RESID 27 (W): H 8.527 8.527 9.132 -0.605 RESID 28 (M): N 119.130 119.130 117.855 1.275 RESID 28 (M): HA 3.618 3.618 3.707 -0.089 RESID 28 (M): C 177.587 177.587 177.661 -0.074 RESID 28 (M): CA 58.540 58.540 57.912 0.628 RESID 28 (M): CB 29.392 29.392 31.542 -2.150 RESID 28 (M): H 7.756 7.756 7.944 -0.188 RESID 29 (L): N 117.820 117.820 116.772 1.048 RESID 29 (L): HA 3.559 3.559 3.905 -0.346 RESID 29 (L): C 179.417 179.417 177.870 1.547 RESID 29 (L): CA 57.043 57.043 56.773 0.270 RESID 29 (L): CB 42.676 42.676 41.616 1.060 RESID 29 (L): H 7.838 7.838 7.506 0.332 RESID 30 (H): N 113.790 113.790 112.518 1.272 RESID 30 (H): HA 4.059 4.059 4.568 -0.509 RESID 30 (H): C 176.289 176.289 175.302 0.987 RESID 30 (H): CA 56.030 56.030 56.345 -0.315 RESID 30 (H): CB 29.216 29.216 32.084 -2.868 RESID 30 (H): H 7.757 7.757 7.385 0.372 RESID 31 (E): N 125.870 125.870 118.207 7.663 RESID 31 (E): HA 4.450 4.450 4.125 0.325 RESID 31 (E): C 176.775 176.775 175.743 1.032 RESID 31 (E): CA 56.160 56.160 57.076 -0.916 RESID 31 (E): CB 28.386 28.386 30.269 -1.883 RESID 31 (E): H 8.916 8.916 7.655 1.261 RESID 32 (E): N 116.185 116.185 120.556 -4.371 RESID 32 (E): HA 3.563 3.563 4.369 -0.806 RESID 32 (E): C 174.994 174.994 176.556 -1.562 RESID 32 (E): CA 58.090 58.090 57.254 0.836 RESID 32 (E): CB 26.783 26.783 29.500 -2.717 RESID 32 (E): H 9.330 9.330 8.732 0.598 RESID 33 (T): N 110.202 110.202 115.102 -4.900 RESID 33 (T): HA 4.696 4.696 4.292 0.404 RESID 33 (T): C 173.529 173.529 175.026 -1.497 RESID 33 (T): CA 60.129 60.129 62.758 -2.630 RESID 33 (T): CB 71.864 71.864 70.154 1.710 RESID 33 (T): H 7.620 7.620 7.762 -0.142 RESID 34 (V): N 121.967 121.967 125.248 -3.281 RESID 34 (V): HA 4.139 4.139 4.143 -0.004 RESID 34 (V): C 172.579 172.579 175.321 -2.742 RESID 34 (V): CA 63.032 63.032 62.480 0.552 RESID 34 (V): CB 32.594 32.594 32.350 0.244 RESID 34 (V): H 8.308 8.308 8.197 0.111 RESID 35 (Y): N 129.550 129.550 125.644 3.906 RESID 35 (Y): HA 4.562 4.562 4.472 0.090 RESID 35 (Y): CA 58.660 58.660 58.857 -0.197 RESID 35 (Y): CB 39.520 39.520 39.524 -0.004 RESID 35 (Y): H 8.610 8.610 8.554 0.056 RESID 36 (K): N 129.360 129.360 121.660 7.700 RESID 36 (K): HA 4.411 4.411 4.556 -0.145 RESID 36 (K): CA 55.626 55.626 55.589 0.037 RESID 36 (K): CB 32.790 32.790 32.925 -0.135 RESID 36 (K): H 8.509 8.509 8.295 0.214 RESID 37 (G): N 109.150 109.150 107.293 1.857 RESID 37 (G): C 174.428 174.428 174.723 -0.295 RESID 37 (G): CA 46.427 46.427 45.566 0.861 RESID 37 (G): H 6.819 6.819 8.354 -1.535 RESID 38 (G): N 110.780 110.780 108.163 2.617 RESID 38 (G): C 174.108 174.108 173.511 0.597 RESID 38 (G): CA 44.972 44.972 44.166 0.805 RESID 38 (G): H 8.365 8.365 7.875 0.490 RESID 39 (D): N 120.800 120.800 118.628 2.172 RESID 39 (D): HA 4.789 4.789 4.737 0.052 RESID 39 (D): C 177.820 177.820 177.250 0.570 RESID 39 (D): CA 55.340 55.340 54.687 0.653 RESID 39 (D): CB 41.150 41.150 41.470 -0.320 RESID 39 (D): H 8.476 8.476 8.641 -0.165 RESID 40 (T): N 111.201 111.201 112.175 -0.974 RESID 40 (T): HA 3.753 3.753 4.211 -0.458 RESID 40 (T): C 175.526 175.526 175.903 -0.377 RESID 40 (T): CA 60.300 60.300 61.688 -1.388 RESID 40 (T): CB 71.278 71.278 67.636 3.642 RESID 40 (T): H 8.132 8.132 8.296 -0.164 RESID 41 (V): N 125.014 125.014 114.811 10.203 RESID 41 (V): HA 3.831 3.831 3.323 0.508 RESID 41 (V): C 174.100 174.100 176.559 -2.459 RESID 41 (V): CA 63.988 63.988 62.960 1.028 RESID 41 (V): CB 30.465 30.465 30.052 0.413 RESID 41 (V): H 8.278 8.278 7.270 1.008 RESID 42 (T): N 121.970 121.970 115.806 6.164 RESID 42 (T): HA 4.603 4.603 3.892 0.711 RESID 42 (T): C 172.978 172.978 174.694 -1.716 RESID 42 (T): CA 60.166 60.166 63.213 -3.047 RESID 42 (T): CB 70.588 70.588 69.201 1.387 RESID 42 (T): H 7.849 7.849 7.269 0.580 RESID 43 (L): N 122.979 122.979 124.533 -1.554 RESID 43 (L): HA 5.041 5.041 4.483 0.558 RESID 43 (L): CA 55.072 55.072 55.775 -0.703 RESID 43 (L): CB 42.661 42.661 42.233 0.429 RESID 43 (L): H 8.310 8.310 8.276 0.034 RESID 44 (N): N 124.579 124.579 120.636 3.943 RESID 44 (N): HA 5.135 5.135 4.943 0.192 RESID 44 (N): C 175.736 175.736 175.562 0.174 RESID 44 (N): CA 50.814 50.814 51.782 -0.968 RESID 44 (N): CB 40.280 40.280 41.357 -1.077 RESID 44 (N): H 9.542 9.542 9.576 -0.034 RESID 45 (E): N 118.210 118.210 119.922 -1.712 RESID 45 (E): HA 4.088 4.088 4.041 0.047 RESID 45 (E): C 179.010 179.010 177.898 1.112 RESID 45 (E): CA 60.349 60.349 60.166 0.183 RESID 45 (E): CB 28.908 28.908 29.273 -0.365 RESID 45 (E): H 8.752 8.752 8.963 -0.211 RESID 46 (T): N 116.430 116.430 116.528 -0.098 RESID 46 (T): HA 4.114 4.114 4.004 0.110 RESID 46 (T): C 176.994 176.994 176.000 0.994 RESID 46 (T): CA 66.260 66.260 67.255 -0.995 RESID 46 (T): CB 68.270 68.270 68.803 -0.533 RESID 46 (T): H 8.043 8.043 7.749 0.294 RESID 47 (D): N 124.380 124.380 122.221 2.159 RESID 47 (D): HA 4.344 4.344 4.417 -0.073 RESID 47 (D): C 178.914 178.914 178.270 0.644 RESID 47 (D): CA 58.630 58.630 56.734 1.896 RESID 47 (D): CB 42.350 42.350 39.934 2.416 RESID 47 (D): H 8.475 8.475 8.392 0.083 RESID 48 (L): N 116.889 116.889 119.212 -2.323 RESID 48 (L): HA 4.118 4.118 4.173 -0.055 RESID 48 (L): C 175.839 175.839 178.891 -3.052 RESID 48 (L): CA 57.432 57.432 57.769 -0.337 RESID 48 (L): CB 41.430 41.430 41.826 -0.396 RESID 48 (L): H 8.082 8.082 8.835 -0.753 RESID 49 (T): N 112.550 112.550 114.828 -2.278 RESID 49 (T): HA 4.310 4.310 4.181 0.129 RESID 49 (T): C 177.306 177.306 176.315 0.991 RESID 49 (T): CA 64.520 64.520 66.057 -1.537 RESID 49 (T): CB 69.525 69.525 68.778 0.746 RESID 49 (T): H 7.743 7.743 7.597 0.146 RESID 50 (Q): N 121.570 121.570 120.777 0.793 RESID 50 (Q): HA 4.344 4.344 4.269 0.075 RESID 50 (Q): C 178.308 178.308 178.251 0.057 RESID 50 (Q): CA 58.630 58.630 57.518 1.112 RESID 50 (Q): CB 30.850 30.850 28.375 2.475 RESID 50 (Q): H 8.519 8.519 7.680 0.839 RESID 51 (I): N 120.320 120.320 121.269 -0.949 RESID 51 (I): HA 3.573 3.573 3.904 -0.331 RESID 51 (I): CA 69.155 69.155 66.384 2.771 RESID 51 (I): CB 35.659 35.659 35.595 0.064 RESID 51 (I): H 8.663 8.663 8.839 -0.176 RESID 52 (P): HA 4.301 4.301 4.336 -0.035 RESID 52 (P): C 179.686 179.686 178.610 1.076 RESID 52 (P): CA 66.190 66.190 65.333 0.857 RESID 52 (P): CB 31.270 31.270 31.421 -0.151 RESID 53 (K): N 116.520 116.520 118.395 -1.875 RESID 53 (K): HA 4.231 4.231 4.231 -0.000 RESID 53 (K): C 179.475 179.475 179.069 0.406 RESID 53 (K): CA 59.017 59.017 58.528 0.489 RESID 53 (K): CB 31.796 31.796 31.910 -0.114 RESID 53 (K): H 7.016 7.016 7.522 -0.506 RESID 54 (V): N 125.220 125.220 115.865 9.355 RESID 54 (V): HA 3.022 3.022 4.102 -1.080 RESID 54 (V): C 177.692 177.692 177.476 0.216 RESID 54 (V): CA 65.860 65.860 65.157 0.703 RESID 54 (V): CB 30.623 30.623 30.954 -0.332 RESID 54 (V): H 8.068 8.068 8.498 -0.430 RESID 55 (I): N 119.943 119.943 121.612 -1.669 RESID 55 (I): HA 3.641 3.641 4.147 -0.506 RESID 55 (I): C 177.515 177.515 177.934 -0.419 RESID 55 (I): CA 66.896 66.896 65.446 1.450 RESID 55 (I): CB 38.500 38.500 38.191 0.309 RESID 55 (I): H 7.589 7.589 7.499 0.090 RESID 56 (E): N 118.310 118.310 120.809 -2.499 RESID 56 (E): HA 4.010 4.010 4.018 -0.008 RESID 56 (E): C 178.518 178.518 179.218 -0.700 RESID 56 (E): CA 59.603 59.603 59.896 -0.293 RESID 56 (E): CB 29.776 29.776 29.701 0.075 RESID 56 (E): H 7.794 7.794 8.378 -0.584 RESID 57 (Y): N 120.510 120.510 119.247 1.263 RESID 57 (Y): HA 4.239 4.239 4.300 -0.061 RESID 57 (Y): C 178.919 178.919 177.710 1.209 RESID 57 (Y): CA 61.600 61.600 61.095 0.505 RESID 57 (Y): CB 39.060 39.060 38.172 0.888 RESID 57 (Y): H 8.495 8.495 8.712 -0.217 RESID 58 (C): N 117.760 117.760 118.146 -0.386 RESID 58 (C): HA 4.685 4.685 4.380 0.305 RESID 58 (C): C 177.217 177.217 176.199 1.018 RESID 58 (C): CA 52.020 52.020 61.207 -9.187 RESID 58 (C): CB 31.667 31.667 27.106 4.561 RESID 58 (C): H 8.672 8.672 7.911 0.761 RESID 59 (K): N 120.550 120.550 119.720 0.830 RESID 59 (K): HA 4.008 4.008 4.099 -0.091 RESID 59 (K): C 179.247 179.247 178.392 0.855 RESID 59 (K): CA 59.790 59.790 58.748 1.042 RESID 59 (K): CB 32.800 32.800 31.936 0.865 RESID 59 (K): H 8.481 8.481 8.272 0.209 RESID 60 (K): N 116.830 116.830 118.237 -1.407 RESID 60 (K): HA 4.166 4.166 4.175 -0.009 RESID 60 (K): C 176.432 176.432 177.251 -0.819 RESID 60 (K): CA 57.260 57.260 58.172 -0.913 RESID 60 (K): CB 33.760 33.760 33.042 0.718 RESID 60 (K): H 7.455 7.455 8.219 -0.764 RESID 61 (N): N 117.140 117.140 116.494 0.646 RESID 61 (N): HA 4.686 4.686 5.334 -0.648 RESID 61 (N): CA 51.300 51.300 50.874 0.426 RESID 61 (N): CB 40.208 40.208 38.602 1.606 RESID 61 (N): H 7.368 7.368 7.671 -0.303 RESID 62 (P): HA 4.227 4.227 4.381 -0.154 RESID 62 (P): C 177.511 177.511 177.626 -0.115 RESID 62 (P): CA 65.430 65.430 65.150 0.280 RESID 62 (P): CB 31.800 31.800 32.119 -0.319 RESID 63 (Q): N 114.045 114.045 113.348 0.697 RESID 63 (Q): HA 4.450 4.450 4.206 0.244 RESID 63 (Q): C 177.766 177.766 176.362 1.404 RESID 63 (Q): CA 56.200 56.200 57.244 -1.044 RESID 63 (Q): CB 28.200 28.200 28.232 -0.031 RESID 63 (Q): H 8.578 8.578 8.409 0.169 RESID 64 (K): N 119.960 119.960 120.641 -0.681 RESID 64 (K): HA 4.452 4.452 4.281 0.171 RESID 64 (K): C 176.151 176.151 175.656 0.495 RESID 64 (K): CA 55.660 55.660 55.597 0.063 RESID 64 (K): CB 33.500 33.500 33.100 0.400 RESID 64 (K): H 7.628 7.628 7.727 -0.099 RESID 65 (N): N 120.139 120.139 117.822 2.317 RESID 65 (N): HA 4.807 4.807 4.503 0.304 RESID 65 (N): CA 54.070 54.070 53.515 0.555 RESID 65 (N): CB 38.070 38.070 39.234 -1.164 RESID 65 (N): H 8.936 8.936 8.360 0.576 RESID 66 (L): N 129.960 129.960 123.720 6.240 RESID 66 (L): HA 4.165 4.165 3.581 0.584 RESID 66 (L): C 176.948 176.948 177.528 -0.580 RESID 66 (L): CA 59.220 59.220 56.695 2.525 RESID 66 (L): CB 42.830 42.830 42.255 0.575 RESID 66 (L): H 8.939 8.939 8.103 0.836 RESID 67 (Y): N 115.770 115.770 117.331 -1.561 RESID 67 (Y): HA 4.077 4.077 4.304 -0.227 RESID 67 (Y): C 178.731 178.731 177.949 0.782 RESID 67 (Y): CA 61.277 61.277 60.607 0.670 RESID 67 (Y): CB 36.768 36.768 38.314 -1.546 RESID 67 (Y): H 9.409 9.409 7.652 1.757 RESID 68 (T): N 112.470 112.470 116.016 -3.546 RESID 68 (T): HA 4.268 4.268 4.048 0.220 RESID 68 (T): C 176.104 176.104 175.805 0.299 RESID 68 (T): CA 64.650 64.650 65.338 -0.688 RESID 68 (T): CB 70.268 70.268 68.491 1.777 RESID 68 (T): H 8.076 8.076 8.447 -0.371 RESID 69 (F): N 123.660 123.660 119.599 4.061 RESID 69 (F): HA 2.811 2.811 4.358 -1.547 RESID 69 (F): C 176.290 176.290 177.396 -1.106 RESID 69 (F): CA 61.510 61.510 58.039 3.471 RESID 69 (F): CB 39.610 39.610 37.821 1.789 RESID 69 (F): H 7.969 7.969 7.824 0.145 RESID 70 (K): N 113.530 113.530 120.999 -7.469 RESID 70 (K): HA 3.757 3.757 3.949 -0.192 RESID 70 (K): C 176.269 176.269 178.375 -2.106 RESID 70 (K): CA 57.840 57.840 58.599 -0.758 RESID 70 (K): CB 32.520 32.520 32.315 0.206 RESID 70 (K): H 6.957 6.957 8.037 -1.080 RESID 71 (N): N 117.360 117.360 116.609 0.751 RESID 71 (N): HA 4.652 4.652 4.492 0.160 RESID 71 (N): C 175.155 175.155 176.551 -1.396 RESID 71 (N): CA 53.273 53.273 55.149 -1.876 RESID 71 (N): CB 38.870 38.870 38.416 0.454 RESID 71 (N): H 7.488 7.488 8.221 -0.733 RESID 72 (Q): N 119.610 119.610 118.050 1.560 RESID 72 (Q): HA 4.202 4.202 4.112 0.090 RESID 72 (Q): C 179.467 179.467 175.848 3.619 RESID 72 (Q): CA 56.160 56.160 57.057 -0.897 RESID 72 (Q): CB 29.460 29.460 28.869 0.591 RESID 72 (Q): H 7.611 7.611 7.766 -0.155 RESID 73 (A): N 125.130 125.130 121.752 3.378 RESID 73 (A): HA 4.198 4.198 4.613 -0.415 RESID 73 (A): C 177.907 177.907 177.400 0.507 RESID 73 (A): CA 52.761 52.761 50.865 1.895 RESID 73 (A): CB 19.028 19.028 20.197 -1.169 RESID 73 (A): H 8.072 8.072 7.485 0.587 RESID 74 (S): N 115.100 115.100 122.534 -7.434 RESID 74 (S): HA 4.344 4.344 4.139 0.205 RESID 74 (S): C 174.562 174.562 174.825 -0.263 RESID 74 (S): CA 58.640 58.640 58.878 -0.238 RESID 74 (S): CB 63.660 63.660 63.240 0.420 RESID 74 (S): H 8.114 8.114 8.791 -0.677 RESID 75 (N): N 120.950 120.950 119.272 1.678 RESID 75 (N): HA 4.698 4.698 4.411 0.287 RESID 75 (N): C 174.790 174.790 174.800 -0.010 RESID 75 (N): CA 53.340 53.340 54.157 -0.818 RESID 75 (N): CB 38.980 38.980 38.333 0.647 RESID 75 (N): H 8.283 8.283 7.940 0.343 RESID 76 (D): N 120.550 120.550 120.451 0.099 RESID 76 (D): HA 4.603 4.603 4.720 -0.117 RESID 76 (D): C 175.588 175.588 175.982 -0.394 RESID 76 (D): CA 53.940 53.940 53.821 0.119 RESID 76 (D): CB 40.510 40.510 40.740 -0.230 RESID 76 (D): H 8.201 8.201 8.563 -0.362 RESID 77 (L): N 123.780 123.780 118.296 5.484 RESID 77 (L): HA 4.600 4.600 4.883 -0.283 RESID 77 (L): CA 52.980 52.980 52.210 0.770 RESID 77 (L): CB 41.850 41.850 40.321 1.529 RESID 77 (L): H 8.021 8.021 7.631 0.390 RESID 78 (P): HA 4.417 4.417 4.361 0.056 RESID 78 (P): C 176.058 176.058 176.549 -0.491 RESID 78 (P): CA 63.260 63.260 63.204 0.056 RESID 78 (P): CB 31.956 31.956 32.386 -0.430 N HA C CA CB H RESID 3 (E): 0.421 -0.159 0.048 0.825 -1.434 0.263 RESID 4 (S): -0.787 0.100 1.031 0.725 2.050 0.101 RESID 5 (A): 0.757 0.113 0.401 0.858 -0.795 0.607 RESID 6 (K): 0.105 0.761 1.250 0.270 0.211 -0.309 RESID 7 (D): 2.849 -0.165 1.235 1.388 -0.047 0.218 RESID 8 (M): 0.750 0.074 1.253 -0.144 2.096 0.351 RESID 9 (T): -0.955 0.391 0.934 -0.767 1.968 1.705 RESID 10 (C): -4.841 0.419 0.209 -5.560 6.527 0.875 RESID 11 (Q): 1.619 -0.215 -0.757 0.173 0.747 0.187 RESID 12 (E): -2.344 -0.142 1.560 1.478 1.864 0.137 RESID 13 (F): -1.117 0.019 -1.844 -0.139 -0.103 -0.352 RESID 14 (I): 1.319 -0.096 1.378 0.280 -0.681 0.238 RESID 15 (D): 0.420 0.038 -2.191 -0.166 -1.835 -0.170 RESID 16 (L): 3.076 -0.145 0.947 -0.241 0.763 -0.162 RESID 17 (N): -0.003 -0.141 ----- 0.894 0.987 -1.152 RESID 18 (P): ----- -0.101 0.599 0.917 0.607 ----- RESID 19 (K): -3.675 -0.102 -1.260 -0.583 3.013 -0.305 RESID 20 (A): -2.822 -0.146 -1.328 -1.686 3.225 0.677 RESID 21 (M): -1.981 -0.395 -0.656 1.522 0.611 -0.727 RESID 22 (T): -0.120 -0.068 ----- 1.387 -0.406 0.698 RESID 23 (P): ----- -1.086 -0.566 -0.465 -0.100 ----- RESID 24 (V): -3.990 -0.353 -1.370 1.509 0.983 -0.147 RESID 25 (A): -0.289 -0.305 -0.818 0.289 0.278 0.002 RESID 26 (W): -2.952 -0.723 0.542 2.413 0.061 0.933 RESID 27 (W): -0.515 0.434 -0.921 -0.218 0.375 -0.605 RESID 28 (M): 1.275 -0.089 -0.074 0.628 -2.150 -0.188 RESID 29 (L): 1.048 -0.346 1.547 0.270 1.060 0.332 RESID 30 (H): 1.272 -0.509 0.987 -0.315 -2.868 0.372 RESID 31 (E): 7.663 0.325 1.032 -0.916 -1.883 1.261 RESID 32 (E): -4.371 -0.806 -1.562 0.836 -2.717 0.598 RESID 33 (T): -4.900 0.404 -1.497 -2.630 1.710 -0.142 RESID 34 (V): -3.281 -0.004 -2.742 0.552 0.244 0.111 RESID 35 (Y): 3.906 0.090 ----- -0.197 -0.004 0.056 RESID 36 (K): 7.700 -0.145 ----- 0.037 -0.135 0.214 RESID 37 (G): 1.857 ----- -0.295 0.861 ----- -1.535 RESID 38 (G): 2.617 ----- 0.597 0.805 ----- 0.490 RESID 39 (D): 2.172 0.052 0.570 0.653 -0.320 -0.165 RESID 40 (T): -0.974 -0.458 -0.377 -1.388 3.642 -0.164 RESID 41 (V): 10.203 0.508 -2.459 1.028 0.413 1.008 RESID 42 (T): 6.164 0.711 -1.716 -3.047 1.387 0.580 RESID 43 (L): -1.554 0.558 ----- -0.703 0.429 0.034 RESID 44 (N): 3.943 0.192 0.174 -0.968 -1.077 -0.034 RESID 45 (E): -1.712 0.047 1.112 0.183 -0.365 -0.211 RESID 46 (T): -0.098 0.110 0.994 -0.995 -0.533 0.294 RESID 47 (D): 2.159 -0.073 0.644 1.896 2.416 0.083 RESID 48 (L): -2.323 -0.055 -3.052 -0.337 -0.396 -0.753 RESID 49 (T): -2.278 0.129 0.991 -1.537 0.746 0.146 RESID 50 (Q): 0.793 0.075 0.057 1.112 2.475 0.839 RESID 51 (I): -0.949 -0.331 ----- 2.771 0.064 -0.176 RESID 52 (P): ----- -0.035 1.076 0.857 -0.151 ----- RESID 53 (K): -1.875 -0.000 0.406 0.489 -0.114 -0.506 RESID 54 (V): 9.355 -1.080 0.216 0.703 -0.332 -0.430 RESID 55 (I): -1.669 -0.506 -0.419 1.450 0.309 0.090 RESID 56 (E): -2.499 -0.008 -0.700 -0.293 0.075 -0.584 RESID 57 (Y): 1.263 -0.061 1.209 0.505 0.888 -0.217 RESID 58 (C): -0.386 0.305 1.018 -9.187 4.561 0.761 RESID 59 (K): 0.830 -0.091 0.855 1.042 0.865 0.209 RESID 60 (K): -1.407 -0.009 -0.819 -0.913 0.718 -0.764 RESID 61 (N): 0.646 -0.648 ----- 0.426 1.606 -0.303 RESID 62 (P): ----- -0.154 -0.115 0.280 -0.319 ----- RESID 63 (Q): 0.697 0.244 1.404 -1.044 -0.031 0.169 RESID 64 (K): -0.681 0.171 0.495 0.063 0.400 -0.099 RESID 65 (N): 2.317 0.304 ----- 0.555 -1.164 0.576 RESID 66 (L): 6.240 0.584 -0.580 2.525 0.575 0.836 RESID 67 (Y): -1.561 -0.227 0.782 0.670 -1.546 1.757 RESID 68 (T): -3.546 0.220 0.299 -0.688 1.777 -0.371 RESID 69 (F): 4.061 -1.547 -1.106 3.471 1.789 0.145 RESID 70 (K): -7.469 -0.192 -2.106 -0.758 0.206 -1.080 RESID 71 (N): 0.751 0.160 -1.396 -1.876 0.454 -0.733 RESID 72 (Q): 1.560 0.090 3.619 -0.897 0.591 -0.155 RESID 73 (A): 3.378 -0.415 0.507 1.895 -1.169 0.587 RESID 74 (S): -7.434 0.205 -0.263 -0.238 0.420 -0.677 RESID 75 (N): 1.678 0.287 -0.010 -0.818 0.647 0.343 RESID 76 (D): 0.099 -0.117 -0.394 0.119 -0.230 -0.362 RESID 77 (L): 5.484 -0.283 ----- 0.770 1.529 0.390 RESID 78 (P): ----- 0.056 -0.491 0.056 -0.430 ----- DATA CS_STAT_INFO N RMS: 3.401 ppm Count: 72 Average Difference: -0.352 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 79 Average Difference: 0.049 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 68 Average Difference: 0.019 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.681 ppm Count: 77 Average Difference: -0.029 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 75 Average Difference: -0.471 +/- 1.523 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 72 Average Difference: -0.079 +/- 0.600 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.462 0.978 RESID 2 (N): HA 4.660 4.660 4.620 0.040 RESID 2 (N): C 174.884 174.884 175.021 -0.137 RESID 2 (N): CA 53.730 53.730 54.455 -0.725 RESID 2 (N): CB 38.500 38.500 38.015 0.485 RESID 2 (N): H 8.869 8.869 8.944 -0.075 RESID 3 (E): N 121.390 121.390 120.126 1.264 RESID 3 (E): HA 4.416 4.416 4.344 0.072 RESID 3 (E): C 175.916 175.916 176.417 -0.501 RESID 3 (E): CA 56.300 56.300 56.347 -0.047 RESID 3 (E): CB 29.810 29.810 30.624 -0.814 RESID 3 (E): H 8.560 8.560 8.392 0.168 RESID 4 (S): N 118.190 118.190 115.834 2.356 RESID 4 (S): HA 4.716 4.716 4.448 0.268 RESID 4 (S): C 175.686 175.686 174.208 1.478 RESID 4 (S): CA 57.890 57.890 56.398 1.492 RESID 4 (S): CB 65.080 65.080 63.182 1.898 RESID 4 (S): H 8.802 8.802 8.517 0.285 RESID 5 (A): N 128.990 128.990 129.381 -0.391 RESID 5 (A): HA 4.142 4.142 4.136 0.006 RESID 5 (A): C 179.112 179.112 179.286 -0.174 RESID 5 (A): CA 55.880 55.880 54.442 1.438 RESID 5 (A): CB 18.110 18.110 19.058 -0.948 RESID 5 (A): H 8.992 8.992 9.052 -0.060 RESID 6 (K): N 114.810 114.810 117.408 -2.598 RESID 6 (K): HA 3.221 3.221 2.549 0.672 RESID 6 (K): C 177.448 177.448 177.054 0.394 RESID 6 (K): CA 57.740 57.740 58.669 -0.929 RESID 6 (K): CB 31.830 31.830 31.796 0.034 RESID 6 (K): H 7.776 7.776 7.820 -0.044 RESID 7 (D): N 119.190 119.190 116.960 2.230 RESID 7 (D): HA 4.748 4.748 4.848 -0.100 RESID 7 (D): C 176.254 176.254 175.373 0.881 RESID 7 (D): CA 53.800 53.800 53.423 0.377 RESID 7 (D): CB 41.560 41.560 40.637 0.923 RESID 7 (D): H 7.744 7.744 7.767 -0.023 RESID 8 (M): N 122.540 122.540 121.735 0.805 RESID 8 (M): HA 4.502 4.502 4.464 0.038 RESID 8 (M): C 176.932 176.932 175.902 1.030 RESID 8 (M): CA 56.390 56.390 56.643 -0.253 RESID 8 (M): CB 35.300 35.300 33.494 1.806 RESID 8 (M): H 7.925 7.925 7.152 0.773 RESID 9 (T): N 121.410 121.410 121.924 -0.514 RESID 9 (T): HA 4.794 4.794 4.449 0.345 RESID 9 (T): C 176.198 176.198 175.364 0.834 RESID 9 (T): CA 61.960 61.960 62.443 -0.483 RESID 9 (T): CB 72.200 72.200 70.123 2.077 RESID 9 (T): H 9.927 9.927 8.233 1.694 RESID 10 (C): N 121.150 121.150 125.310 -4.160 RESID 10 (C): HA 4.685 4.685 4.269 0.416 RESID 10 (C): C 177.324 177.324 177.118 0.206 RESID 10 (C): CA 56.970 56.970 62.415 -5.445 RESID 10 (C): CB 32.440 32.440 25.789 6.651 RESID 10 (C): H 9.765 9.765 8.881 0.884 RESID 11 (Q): N 121.360 121.360 119.648 1.712 RESID 11 (Q): HA 3.894 3.894 4.131 -0.237 RESID 11 (Q): C 176.902 176.902 177.335 -0.433 RESID 11 (Q): CA 58.680 58.680 58.522 0.159 RESID 11 (Q): CB 28.900 28.900 28.345 0.555 RESID 11 (Q): H 8.583 8.583 8.247 0.336 RESID 12 (E): N 117.090 117.090 119.236 -2.146 RESID 12 (E): HA 3.983 3.983 4.138 -0.154 RESID 12 (E): C 179.763 179.763 178.162 1.601 RESID 12 (E): CA 59.528 59.528 57.800 1.728 RESID 12 (E): CB 31.830 31.830 30.005 1.825 RESID 12 (E): H 7.867 7.867 7.715 0.152 RESID 13 (F): N 119.630 119.630 120.786 -1.156 RESID 13 (F): HA 4.269 4.269 4.228 0.041 RESID 13 (F): C 176.432 176.432 178.203 -1.771 RESID 13 (F): CA 61.150 61.150 61.367 -0.217 RESID 13 (F): CB 39.520 39.520 39.608 -0.088 RESID 13 (F): H 8.182 8.182 8.453 -0.271 RESID 14 (I): N 114.180 114.180 113.821 0.359 RESID 14 (I): HA 3.761 3.761 3.857 -0.096 RESID 14 (I): C 177.089 177.089 175.872 1.217 RESID 14 (I): CA 63.030 63.030 63.161 -0.131 RESID 14 (I): CB 36.740 36.740 37.165 -0.425 RESID 14 (I): H 8.191 8.191 8.164 0.027 RESID 15 (D): N 120.260 120.260 119.526 0.734 RESID 15 (D): HA 4.716 4.716 4.689 0.027 RESID 15 (D): C 174.697 174.697 176.337 -1.640 RESID 15 (D): CA 54.080 54.080 53.975 0.105 RESID 15 (D): CB 40.810 40.810 42.366 -1.556 RESID 15 (D): H 7.478 7.478 7.694 -0.216 RESID 16 (L): N 122.985 122.985 119.569 3.416 RESID 16 (L): HA 4.067 4.067 4.283 -0.216 RESID 16 (L): C 176.710 176.710 176.165 0.545 RESID 16 (L): CA 55.028 55.028 55.198 -0.170 RESID 16 (L): CB 43.370 43.370 42.783 0.587 RESID 16 (L): H 7.226 7.226 7.333 -0.107 RESID 17 (N): N 119.620 119.620 119.833 -0.213 RESID 17 (N): HA 4.634 4.634 4.764 -0.130 RESID 17 (N): CA 52.048 52.048 51.920 0.128 RESID 17 (N): CB 39.480 39.480 39.340 0.140 RESID 17 (N): H 7.265 7.265 8.366 -1.101 RESID 18 (P): HA 4.137 4.137 4.441 -0.304 RESID 18 (P): C 179.247 179.247 177.295 1.952 RESID 18 (P): CA 65.370 65.370 63.981 1.389 RESID 18 (P): CB 32.610 32.610 31.983 0.627 RESID 19 (K): N 116.450 116.450 119.477 -3.027 RESID 19 (K): HA 3.856 3.856 4.026 -0.170 RESID 19 (K): C 176.995 176.995 178.521 -1.526 RESID 19 (K): CA 59.080 59.080 59.294 -0.214 RESID 19 (K): CB 34.940 34.940 32.123 2.817 RESID 19 (K): H 8.445 8.445 8.603 -0.158 RESID 20 (A): N 116.170 116.170 120.237 -4.067 RESID 20 (A): HA 4.255 4.255 4.326 -0.071 RESID 20 (A): C 177.511 177.511 179.452 -1.941 RESID 20 (A): CA 51.640 51.640 53.739 -2.099 RESID 20 (A): CB 21.660 21.660 18.328 3.332 RESID 20 (A): H 8.400 8.400 8.078 0.322 RESID 21 (M): N 117.850 117.850 119.009 -1.159 RESID 21 (M): HA 3.645 3.645 3.962 -0.317 RESID 21 (M): C 177.511 177.511 178.034 -0.523 RESID 21 (M): CA 61.418 61.418 60.126 1.292 RESID 21 (M): CB 33.220 33.220 32.406 0.814 RESID 21 (M): H 7.206 7.206 7.932 -0.726 RESID 22 (T): N 114.690 114.690 114.754 -0.064 RESID 22 (T): HA 4.115 4.115 4.263 -0.148 RESID 22 (T): CA 69.550 69.550 68.313 1.237 RESID 22 (T): CB 65.700 65.700 66.269 -0.569 RESID 22 (T): H 8.695 8.695 8.338 0.357 RESID 23 (P): HA 3.550 3.550 4.377 -0.827 RESID 23 (P): C 178.637 178.637 178.986 -0.349 RESID 23 (P): CA 65.770 65.770 66.113 -0.343 RESID 23 (P): CB 31.182 31.182 31.076 0.106 RESID 24 (V): N 115.820 115.820 119.441 -3.621 RESID 24 (V): HA 3.675 3.675 4.084 -0.409 RESID 24 (V): C 177.464 177.464 177.886 -0.422 RESID 24 (V): CA 67.490 67.490 65.065 2.425 RESID 24 (V): CB 31.970 31.970 31.362 0.608 RESID 24 (V): H 7.441 7.441 7.615 -0.174 RESID 25 (A): N 122.670 122.670 122.147 0.523 RESID 25 (A): HA 3.783 3.783 4.188 -0.405 RESID 25 (A): C 178.497 178.497 179.491 -0.994 RESID 25 (A): CA 55.620 55.620 55.069 0.551 RESID 25 (A): CB 18.852 18.852 18.483 0.369 RESID 25 (A): H 8.805 8.805 8.826 -0.021 RESID 26 (W): N 118.270 118.270 121.386 -3.116 RESID 26 (W): HA 3.709 3.709 4.550 -0.841 RESID 26 (W): C 178.309 178.309 177.058 1.251 RESID 26 (W): CA 63.940 63.940 60.794 3.146 RESID 26 (W): CB 29.740 29.740 29.995 -0.255 RESID 26 (W): H 9.181 9.181 8.137 1.044 RESID 27 (W): N 119.740 119.740 121.429 -1.689 RESID 27 (W): HA 4.118 4.118 2.990 1.128 RESID 27 (W): C 177.511 177.511 178.092 -0.581 RESID 27 (W): CA 60.588 60.588 59.591 0.997 RESID 27 (W): CB 30.021 30.021 29.203 0.818 RESID 27 (W): H 8.527 8.527 8.896 -0.369 RESID 28 (M): N 119.130 119.130 118.962 0.168 RESID 28 (M): HA 3.618 3.618 3.071 0.547 RESID 28 (M): C 177.587 177.587 176.677 0.910 RESID 28 (M): CA 58.540 58.540 58.948 -0.408 RESID 28 (M): CB 29.392 29.392 31.654 -2.262 RESID 28 (M): H 7.756 7.756 7.627 0.129 RESID 29 (L): N 117.820 117.820 115.489 2.331 RESID 29 (L): HA 3.559 3.559 3.959 -0.400 RESID 29 (L): C 179.417 179.417 178.138 1.279 RESID 29 (L): CA 57.043 57.043 57.021 0.022 RESID 29 (L): CB 42.676 42.676 41.804 0.872 RESID 29 (L): H 7.838 7.838 7.241 0.597 RESID 30 (H): N 113.790 113.790 114.612 -0.822 RESID 30 (H): HA 4.059 4.059 4.542 -0.483 RESID 30 (H): C 176.289 176.289 175.159 1.130 RESID 30 (H): CA 56.030 56.030 56.239 -0.208 RESID 30 (H): CB 29.216 29.216 32.898 -3.682 RESID 30 (H): H 7.757 7.757 7.695 0.062 RESID 31 (E): N 125.870 125.870 118.029 7.841 RESID 31 (E): HA 4.450 4.450 4.089 0.361 RESID 31 (E): C 176.775 176.775 175.911 0.864 RESID 31 (E): CA 56.160 56.160 57.092 -0.932 RESID 31 (E): CB 28.386 28.386 29.126 -0.740 RESID 31 (E): H 8.916 8.916 7.893 1.023 RESID 32 (E): N 116.185 116.185 122.824 -6.639 RESID 32 (E): HA 3.563 3.563 4.353 -0.790 RESID 32 (E): C 174.994 174.994 177.847 -2.853 RESID 32 (E): CA 58.090 58.090 58.667 -0.577 RESID 32 (E): CB 26.783 26.783 29.525 -2.742 RESID 32 (E): H 9.330 9.330 8.651 0.679 RESID 33 (T): N 110.202 110.202 112.737 -2.535 RESID 33 (T): HA 4.696 4.696 4.234 0.462 RESID 33 (T): C 173.529 173.529 174.227 -0.698 RESID 33 (T): CA 60.129 60.129 61.966 -1.837 RESID 33 (T): CB 71.864 71.864 67.402 4.462 RESID 33 (T): H 7.620 7.620 8.005 -0.385 RESID 34 (V): N 121.967 121.967 119.232 2.735 RESID 34 (V): HA 4.139 4.139 3.808 0.331 RESID 34 (V): C 172.579 172.579 175.372 -2.793 RESID 34 (V): CA 63.032 63.032 63.522 -0.490 RESID 34 (V): CB 32.594 32.594 31.811 0.783 RESID 34 (V): H 8.308 8.308 7.712 0.596 RESID 35 (Y): N 129.550 129.550 125.892 3.658 RESID 35 (Y): HA 4.562 4.562 4.391 0.171 RESID 35 (Y): CA 58.660 58.660 57.414 1.246 RESID 35 (Y): CB 39.520 39.520 38.324 1.196 RESID 35 (Y): H 8.610 8.610 8.907 -0.297 RESID 36 (K): N 129.360 129.360 119.860 9.500 RESID 36 (K): HA 4.411 4.411 3.895 0.516 RESID 36 (K): CA 55.626 55.626 57.062 -1.436 RESID 36 (K): CB 32.790 32.790 30.298 2.492 RESID 36 (K): H 8.509 8.509 8.504 0.005 RESID 37 (G): N 109.150 109.150 104.970 4.180 RESID 37 (G): C 174.428 174.428 174.686 -0.258 RESID 37 (G): CA 46.427 46.427 44.445 1.982 RESID 37 (G): H 6.819 6.819 8.449 -1.630 RESID 38 (G): N 110.780 110.780 109.782 0.998 RESID 38 (G): C 174.108 174.108 173.550 0.558 RESID 38 (G): CA 44.972 44.972 44.939 0.033 RESID 38 (G): H 8.365 8.365 7.979 0.386 RESID 39 (D): N 120.800 120.800 117.814 2.986 RESID 39 (D): HA 4.789 4.789 4.760 0.029 RESID 39 (D): C 177.820 177.820 176.001 1.819 RESID 39 (D): CA 55.340 55.340 53.023 2.317 RESID 39 (D): CB 41.150 41.150 42.428 -1.278 RESID 39 (D): H 8.476 8.476 8.183 0.293 RESID 40 (T): N 111.201 111.201 112.170 -0.969 RESID 40 (T): HA 3.753 3.753 4.032 -0.279 RESID 40 (T): C 175.526 175.526 175.475 0.051 RESID 40 (T): CA 60.300 60.300 62.185 -1.885 RESID 40 (T): CB 71.278 71.278 67.941 3.337 RESID 40 (T): H 8.132 8.132 8.531 -0.399 RESID 41 (V): N 125.014 125.014 114.215 10.799 RESID 41 (V): HA 3.831 3.831 3.708 0.123 RESID 41 (V): C 174.100 174.100 175.962 -1.862 RESID 41 (V): CA 63.988 63.988 63.044 0.944 RESID 41 (V): CB 30.465 30.465 31.097 -0.632 RESID 41 (V): H 8.278 8.278 8.095 0.183 RESID 42 (T): N 121.970 121.970 114.240 7.730 RESID 42 (T): HA 4.603 4.603 4.065 0.538 RESID 42 (T): C 172.978 172.978 174.478 -1.500 RESID 42 (T): CA 60.166 60.166 63.093 -2.927 RESID 42 (T): CB 70.588 70.588 69.469 1.119 RESID 42 (T): H 7.849 7.849 7.509 0.340 RESID 43 (L): N 122.979 122.979 125.663 -2.684 RESID 43 (L): HA 5.041 5.041 4.314 0.727 RESID 43 (L): CA 55.072 55.072 55.388 -0.316 RESID 43 (L): CB 42.661 42.661 41.305 1.356 RESID 43 (L): H 8.310 8.310 8.293 0.017 RESID 44 (N): N 124.579 124.579 126.229 -1.650 RESID 44 (N): HA 5.135 5.135 5.050 0.085 RESID 44 (N): C 175.736 175.736 175.335 0.401 RESID 44 (N): CA 50.814 50.814 52.230 -1.416 RESID 44 (N): CB 40.280 40.280 40.354 -0.074 RESID 44 (N): H 9.542 9.542 9.217 0.325 RESID 45 (E): N 118.210 118.210 118.805 -0.595 RESID 45 (E): HA 4.088 4.088 4.055 0.033 RESID 45 (E): C 179.010 179.010 178.665 0.345 RESID 45 (E): CA 60.349 60.349 59.929 0.420 RESID 45 (E): CB 28.908 28.908 29.516 -0.608 RESID 45 (E): H 8.752 8.752 8.944 -0.192 RESID 46 (T): N 116.430 116.430 116.309 0.121 RESID 46 (T): HA 4.114 4.114 4.007 0.107 RESID 46 (T): C 176.994 176.994 176.049 0.945 RESID 46 (T): CA 66.260 66.260 67.234 -0.974 RESID 46 (T): CB 68.270 68.270 68.749 -0.479 RESID 46 (T): H 8.043 8.043 8.353 -0.310 RESID 47 (D): N 124.380 124.380 122.830 1.550 RESID 47 (D): HA 4.344 4.344 4.499 -0.155 RESID 47 (D): C 178.914 178.914 178.377 0.537 RESID 47 (D): CA 58.630 58.630 57.597 1.033 RESID 47 (D): CB 42.350 42.350 40.639 1.710 RESID 47 (D): H 8.475 8.475 7.863 0.612 RESID 48 (L): N 116.889 116.889 119.390 -2.501 RESID 48 (L): HA 4.118 4.118 4.134 -0.016 RESID 48 (L): C 175.839 175.839 179.156 -3.317 RESID 48 (L): CA 57.432 57.432 57.838 -0.406 RESID 48 (L): CB 41.430 41.430 41.840 -0.410 RESID 48 (L): H 8.082 8.082 8.367 -0.285 RESID 49 (T): N 112.550 112.550 115.129 -2.579 RESID 49 (T): HA 4.310 4.310 4.126 0.184 RESID 49 (T): C 177.306 177.306 176.377 0.929 RESID 49 (T): CA 64.520 64.520 66.180 -1.660 RESID 49 (T): CB 69.525 69.525 68.956 0.570 RESID 49 (T): H 7.743 7.743 7.874 -0.131 RESID 50 (Q): N 121.570 121.570 120.499 1.071 RESID 50 (Q): HA 4.344 4.344 4.303 0.041 RESID 50 (Q): C 178.308 178.308 178.299 0.009 RESID 50 (Q): CA 58.630 58.630 57.515 1.115 RESID 50 (Q): CB 30.850 30.850 28.540 2.310 RESID 50 (Q): H 8.519 8.519 7.769 0.750 RESID 51 (I): N 120.320 120.320 121.666 -1.346 RESID 51 (I): HA 3.573 3.573 3.948 -0.375 RESID 51 (I): CA 69.155 69.155 66.732 2.423 RESID 51 (I): CB 35.659 35.659 35.416 0.243 RESID 51 (I): H 8.663 8.663 8.953 -0.290 RESID 52 (P): HA 4.301 4.301 4.275 0.026 RESID 52 (P): C 179.686 179.686 178.712 0.974 RESID 52 (P): CA 66.190 66.190 65.578 0.612 RESID 52 (P): CB 31.270 31.270 31.276 -0.006 RESID 53 (K): N 116.520 116.520 118.129 -1.609 RESID 53 (K): HA 4.231 4.231 4.164 0.067 RESID 53 (K): C 179.475 179.475 179.217 0.258 RESID 53 (K): CA 59.017 59.017 58.603 0.414 RESID 53 (K): CB 31.796 31.796 31.846 -0.050 RESID 53 (K): H 7.016 7.016 7.494 -0.478 RESID 54 (V): N 125.220 125.220 116.408 8.812 RESID 54 (V): HA 3.022 3.022 3.940 -0.918 RESID 54 (V): C 177.692 177.692 177.752 -0.060 RESID 54 (V): CA 65.860 65.860 65.522 0.338 RESID 54 (V): CB 30.623 30.623 31.184 -0.562 RESID 54 (V): H 8.068 8.068 8.389 -0.321 RESID 55 (I): N 119.943 119.943 121.916 -1.973 RESID 55 (I): HA 3.641 3.641 4.012 -0.371 RESID 55 (I): C 177.515 177.515 177.984 -0.469 RESID 55 (I): CA 66.896 66.896 66.010 0.886 RESID 55 (I): CB 38.500 38.500 37.818 0.682 RESID 55 (I): H 7.589 7.589 7.384 0.205 RESID 56 (E): N 118.310 118.310 120.615 -2.305 RESID 56 (E): HA 4.010 4.010 3.992 0.018 RESID 56 (E): C 178.518 178.518 179.179 -0.661 RESID 56 (E): CA 59.603 59.603 59.908 -0.305 RESID 56 (E): CB 29.776 29.776 29.646 0.130 RESID 56 (E): H 7.794 7.794 8.064 -0.270 RESID 57 (Y): N 120.510 120.510 119.357 1.153 RESID 57 (Y): HA 4.239 4.239 4.256 -0.017 RESID 57 (Y): C 178.919 178.919 178.060 0.859 RESID 57 (Y): CA 61.600 61.600 61.235 0.365 RESID 57 (Y): CB 39.060 39.060 38.067 0.993 RESID 57 (Y): H 8.495 8.495 8.670 -0.175 RESID 58 (C): N 117.760 117.760 117.439 0.321 RESID 58 (C): HA 4.685 4.685 4.379 0.306 RESID 58 (C): C 177.217 177.217 176.463 0.754 RESID 58 (C): CA 52.020 52.020 61.320 -9.300 RESID 58 (C): CB 31.667 31.667 27.114 4.553 RESID 58 (C): H 8.672 8.672 7.768 0.904 RESID 59 (K): N 120.550 120.550 119.679 0.871 RESID 59 (K): HA 4.008 4.008 4.107 -0.099 RESID 59 (K): C 179.247 179.247 178.406 0.841 RESID 59 (K): CA 59.790 59.790 58.790 1.000 RESID 59 (K): CB 32.800 32.800 31.991 0.809 RESID 59 (K): H 8.481 8.481 8.272 0.209 RESID 60 (K): N 116.830 116.830 117.850 -1.020 RESID 60 (K): HA 4.166 4.166 4.212 -0.046 RESID 60 (K): C 176.432 176.432 177.097 -0.665 RESID 60 (K): CA 57.260 57.260 58.020 -0.760 RESID 60 (K): CB 33.760 33.760 33.072 0.688 RESID 60 (K): H 7.455 7.455 8.450 -0.995 RESID 61 (N): N 117.140 117.140 116.890 0.250 RESID 61 (N): HA 4.686 4.686 5.142 -0.456 RESID 61 (N): CA 51.300 51.300 51.007 0.293 RESID 61 (N): CB 40.208 40.208 38.429 1.779 RESID 61 (N): H 7.368 7.368 7.661 -0.293 RESID 62 (P): HA 4.227 4.227 4.385 -0.158 RESID 62 (P): C 177.511 177.511 177.606 -0.095 RESID 62 (P): CA 65.430 65.430 65.011 0.419 RESID 62 (P): CB 31.800 31.800 32.043 -0.243 RESID 63 (Q): N 114.045 114.045 113.612 0.433 RESID 63 (Q): HA 4.450 4.450 4.208 0.242 RESID 63 (Q): C 177.766 177.766 175.975 1.791 RESID 63 (Q): CA 56.200 56.200 56.818 -0.618 RESID 63 (Q): CB 28.200 28.200 28.811 -0.611 RESID 63 (Q): H 8.578 8.578 8.294 0.284 RESID 64 (K): N 119.960 119.960 120.452 -0.492 RESID 64 (K): HA 4.452 4.452 4.237 0.215 RESID 64 (K): C 176.151 176.151 175.352 0.799 RESID 64 (K): CA 55.660 55.660 55.728 -0.068 RESID 64 (K): CB 33.500 33.500 32.971 0.529 RESID 64 (K): H 7.628 7.628 7.689 -0.061 RESID 65 (N): N 120.139 120.139 118.741 1.398 RESID 65 (N): HA 4.807 4.807 4.677 0.130 RESID 65 (N): CA 54.070 54.070 52.600 1.470 RESID 65 (N): CB 38.070 38.070 39.276 -1.206 RESID 65 (N): H 8.936 8.936 8.550 0.386 RESID 66 (L): N 129.960 129.960 129.953 0.007 RESID 66 (L): HA 4.165 4.165 3.501 0.664 RESID 66 (L): C 176.948 176.948 177.904 -0.956 RESID 66 (L): CA 59.220 59.220 57.851 1.369 RESID 66 (L): CB 42.830 42.830 42.008 0.822 RESID 66 (L): H 8.939 8.939 8.887 0.052 RESID 67 (Y): N 115.770 115.770 116.150 -0.380 RESID 67 (Y): HA 4.077 4.077 4.235 -0.158 RESID 67 (Y): C 178.731 178.731 178.373 0.358 RESID 67 (Y): CA 61.277 61.277 58.466 2.811 RESID 67 (Y): CB 36.768 36.768 37.167 -0.399 RESID 67 (Y): H 9.409 9.409 7.845 1.564 RESID 68 (T): N 112.470 112.470 116.162 -3.692 RESID 68 (T): HA 4.268 4.268 4.014 0.254 RESID 68 (T): C 176.104 176.104 176.997 -0.893 RESID 68 (T): CA 64.650 64.650 66.155 -1.505 RESID 68 (T): CB 70.268 70.268 68.599 1.669 RESID 68 (T): H 8.076 8.076 8.315 -0.239 RESID 69 (F): N 123.660 123.660 119.710 3.950 RESID 69 (F): HA 2.811 2.811 4.557 -1.746 RESID 69 (F): C 176.290 176.290 176.649 -0.359 RESID 69 (F): CA 61.510 61.510 57.164 4.346 RESID 69 (F): CB 39.610 39.610 37.779 1.831 RESID 69 (F): H 7.969 7.969 8.281 -0.312 RESID 70 (K): N 113.530 113.530 119.478 -5.948 RESID 70 (K): HA 3.757 3.757 4.132 -0.375 RESID 70 (K): C 176.269 176.269 178.191 -1.922 RESID 70 (K): CA 57.840 57.840 57.682 0.158 RESID 70 (K): CB 32.520 32.520 32.608 -0.088 RESID 70 (K): H 6.957 6.957 7.855 -0.898 RESID 71 (N): N 117.360 117.360 119.456 -2.096 RESID 71 (N): HA 4.652 4.652 4.583 0.069 RESID 71 (N): C 175.155 175.155 177.071 -1.916 RESID 71 (N): CA 53.273 53.273 55.233 -1.960 RESID 71 (N): CB 38.870 38.870 38.005 0.865 RESID 71 (N): H 7.488 7.488 8.093 -0.605 RESID 72 (Q): N 119.610 119.610 117.774 1.836 RESID 72 (Q): HA 4.202 4.202 4.168 0.034 RESID 72 (Q): C 179.467 179.467 175.774 3.693 RESID 72 (Q): CA 56.160 56.160 57.115 -0.955 RESID 72 (Q): CB 29.460 29.460 28.765 0.695 RESID 72 (Q): H 7.611 7.611 8.240 -0.629 RESID 73 (A): N 125.130 125.130 123.821 1.309 RESID 73 (A): HA 4.198 4.198 4.543 -0.345 RESID 73 (A): C 177.907 177.907 176.506 1.401 RESID 73 (A): CA 52.761 52.761 50.886 1.875 RESID 73 (A): CB 19.028 19.028 19.149 -0.121 RESID 73 (A): H 8.072 8.072 7.397 0.675 RESID 74 (S): N 115.100 115.100 121.595 -6.495 RESID 74 (S): HA 4.344 4.344 4.369 -0.025 RESID 74 (S): C 174.562 174.562 173.980 0.582 RESID 74 (S): CA 58.640 58.640 57.923 0.717 RESID 74 (S): CB 63.660 63.660 62.517 1.143 RESID 74 (S): H 8.114 8.114 8.619 -0.505 RESID 75 (N): N 120.950 120.950 122.508 -1.558 RESID 75 (N): HA 4.698 4.698 4.678 0.020 RESID 75 (N): C 174.790 174.790 176.109 -1.319 RESID 75 (N): CA 53.340 53.340 53.200 0.140 RESID 75 (N): CB 38.980 38.980 39.817 -0.837 RESID 75 (N): H 8.283 8.283 7.774 0.509 RESID 76 (D): N 120.550 120.550 120.874 -0.324 RESID 76 (D): HA 4.603 4.603 4.613 -0.010 RESID 76 (D): C 175.588 175.588 175.952 -0.364 RESID 76 (D): CA 53.940 53.940 54.130 -0.190 RESID 76 (D): CB 40.510 40.510 39.959 0.551 RESID 76 (D): H 8.201 8.201 8.743 -0.542 RESID 77 (L): N 123.780 123.780 118.199 5.581 RESID 77 (L): HA 4.600 4.600 4.124 0.476 RESID 77 (L): CA 52.980 52.980 52.450 0.530 RESID 77 (L): CB 41.850 41.850 40.642 1.208 RESID 77 (L): H 8.021 8.021 7.449 0.572 RESID 78 (P): HA 4.417 4.417 4.485 -0.068 RESID 78 (P): C 176.058 176.058 175.830 0.228 RESID 78 (P): CA 63.260 63.260 62.693 0.567 RESID 78 (P): CB 31.956 31.956 32.856 -0.900 N HA C CA CB H RESID 3 (E): 1.264 0.072 -0.501 -0.047 -0.814 0.168 RESID 4 (S): 2.356 0.268 1.478 1.492 1.898 0.285 RESID 5 (A): -0.391 0.006 -0.174 1.438 -0.948 -0.060 RESID 6 (K): -2.598 0.672 0.394 -0.929 0.034 -0.044 RESID 7 (D): 2.230 -0.100 0.881 0.377 0.923 -0.023 RESID 8 (M): 0.805 0.038 1.030 -0.253 1.806 0.773 RESID 9 (T): -0.514 0.345 0.834 -0.483 2.077 1.694 RESID 10 (C): -4.160 0.416 0.206 -5.445 6.651 0.884 RESID 11 (Q): 1.712 -0.237 -0.433 0.159 0.555 0.336 RESID 12 (E): -2.146 -0.154 1.601 1.728 1.825 0.152 RESID 13 (F): -1.156 0.041 -1.771 -0.217 -0.088 -0.271 RESID 14 (I): 0.359 -0.096 1.217 -0.131 -0.425 0.027 RESID 15 (D): 0.734 0.027 -1.640 0.105 -1.556 -0.216 RESID 16 (L): 3.416 -0.216 0.545 -0.170 0.587 -0.107 RESID 17 (N): -0.213 -0.130 ----- 0.128 0.140 -1.101 RESID 18 (P): ----- -0.304 1.952 1.389 0.627 ----- RESID 19 (K): -3.027 -0.170 -1.526 -0.214 2.817 -0.158 RESID 20 (A): -4.067 -0.071 -1.941 -2.099 3.332 0.322 RESID 21 (M): -1.159 -0.317 -0.523 1.292 0.814 -0.726 RESID 22 (T): -0.064 -0.148 ----- 1.237 -0.569 0.357 RESID 23 (P): ----- -0.827 -0.349 -0.343 0.106 ----- RESID 24 (V): -3.621 -0.409 -0.422 2.425 0.608 -0.174 RESID 25 (A): 0.523 -0.405 -0.994 0.551 0.369 -0.021 RESID 26 (W): -3.116 -0.841 1.251 3.146 -0.255 1.044 RESID 27 (W): -1.689 1.128 -0.581 0.997 0.818 -0.369 RESID 28 (M): 0.168 0.547 0.910 -0.408 -2.262 0.129 RESID 29 (L): 2.331 -0.400 1.279 0.022 0.872 0.597 RESID 30 (H): -0.822 -0.483 1.130 -0.208 -3.682 0.062 RESID 31 (E): 7.841 0.361 0.864 -0.932 -0.740 1.023 RESID 32 (E): -6.639 -0.790 -2.853 -0.577 -2.742 0.679 RESID 33 (T): -2.535 0.462 -0.698 -1.837 4.462 -0.385 RESID 34 (V): 2.735 0.331 -2.793 -0.490 0.783 0.596 RESID 35 (Y): 3.658 0.171 ----- 1.246 1.196 -0.297 RESID 36 (K): 9.500 0.516 ----- -1.436 2.492 0.005 RESID 37 (G): 4.180 ----- -0.258 1.982 ----- -1.630 RESID 38 (G): 0.998 ----- 0.558 0.033 ----- 0.386 RESID 39 (D): 2.986 0.029 1.819 2.317 -1.278 0.293 RESID 40 (T): -0.969 -0.279 0.051 -1.885 3.337 -0.399 RESID 41 (V): 10.799 0.123 -1.862 0.944 -0.632 0.183 RESID 42 (T): 7.730 0.538 -1.500 -2.927 1.119 0.340 RESID 43 (L): -2.684 0.727 ----- -0.316 1.356 0.017 RESID 44 (N): -1.650 0.085 0.401 -1.416 -0.074 0.325 RESID 45 (E): -0.595 0.033 0.345 0.420 -0.608 -0.192 RESID 46 (T): 0.121 0.107 0.945 -0.974 -0.479 -0.310 RESID 47 (D): 1.550 -0.155 0.537 1.033 1.710 0.612 RESID 48 (L): -2.501 -0.016 -3.317 -0.406 -0.410 -0.285 RESID 49 (T): -2.579 0.184 0.929 -1.660 0.570 -0.131 RESID 50 (Q): 1.071 0.041 0.009 1.115 2.310 0.750 RESID 51 (I): -1.346 -0.375 ----- 2.423 0.243 -0.290 RESID 52 (P): ----- 0.026 0.974 0.612 -0.006 ----- RESID 53 (K): -1.609 0.067 0.258 0.414 -0.050 -0.478 RESID 54 (V): 8.812 -0.918 -0.060 0.338 -0.562 -0.321 RESID 55 (I): -1.973 -0.371 -0.469 0.886 0.682 0.205 RESID 56 (E): -2.305 0.018 -0.661 -0.305 0.130 -0.270 RESID 57 (Y): 1.153 -0.017 0.859 0.365 0.993 -0.175 RESID 58 (C): 0.321 0.306 0.754 -9.300 4.553 0.904 RESID 59 (K): 0.871 -0.099 0.841 1.000 0.809 0.209 RESID 60 (K): -1.020 -0.046 -0.665 -0.760 0.688 -0.995 RESID 61 (N): 0.250 -0.456 ----- 0.293 1.779 -0.293 RESID 62 (P): ----- -0.158 -0.095 0.419 -0.243 ----- RESID 63 (Q): 0.433 0.242 1.791 -0.618 -0.611 0.284 RESID 64 (K): -0.492 0.215 0.799 -0.068 0.529 -0.061 RESID 65 (N): 1.398 0.130 ----- 1.470 -1.206 0.386 RESID 66 (L): 0.007 0.664 -0.956 1.369 0.822 0.052 RESID 67 (Y): -0.380 -0.158 0.358 2.811 -0.399 1.564 RESID 68 (T): -3.692 0.254 -0.893 -1.505 1.669 -0.239 RESID 69 (F): 3.950 -1.746 -0.359 4.346 1.831 -0.312 RESID 70 (K): -5.948 -0.375 -1.922 0.158 -0.088 -0.898 RESID 71 (N): -2.096 0.069 -1.916 -1.960 0.865 -0.605 RESID 72 (Q): 1.836 0.034 3.693 -0.955 0.695 -0.629 RESID 73 (A): 1.309 -0.345 1.401 1.875 -0.121 0.675 RESID 74 (S): -6.495 -0.025 0.582 0.717 1.143 -0.505 RESID 75 (N): -1.558 0.020 -1.319 0.140 -0.837 0.509 RESID 76 (D): -0.324 -0.010 -0.364 -0.190 0.551 -0.542 RESID 77 (L): 5.581 0.476 ----- 0.530 1.208 0.572 RESID 78 (P): ----- -0.068 0.228 0.567 -0.900 ----- DATA CS_STAT_INFO N RMS: 3.375 ppm Count: 72 Average Difference: -0.248 +/- 3.390 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 79 Average Difference: 0.017 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 68 Average Difference: 0.004 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.780 ppm Count: 77 Average Difference: -0.054 +/- 1.791 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 75 Average Difference: -0.577 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 72 Average Difference: -0.053 +/- 0.571 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 118.064 0.376 RESID 2 (N): HA 4.660 4.660 4.584 0.076 RESID 2 (N): C 174.884 174.884 175.279 -0.395 RESID 2 (N): CA 53.730 53.730 53.325 0.405 RESID 2 (N): CB 38.500 38.500 38.650 -0.150 RESID 2 (N): H 8.869 8.869 8.463 0.406 RESID 3 (E): N 121.390 121.390 119.767 1.623 RESID 3 (E): HA 4.416 4.416 4.207 0.209 RESID 3 (E): C 175.916 175.916 176.210 -0.294 RESID 3 (E): CA 56.300 56.300 56.884 -0.584 RESID 3 (E): CB 29.810 29.810 29.925 -0.115 RESID 3 (E): H 8.560 8.560 8.479 0.081 RESID 4 (S): N 118.190 118.190 114.072 4.118 RESID 4 (S): HA 4.716 4.716 4.306 0.410 RESID 4 (S): C 175.686 175.686 174.612 1.074 RESID 4 (S): CA 57.890 57.890 57.470 0.420 RESID 4 (S): CB 65.080 65.080 62.972 2.107 RESID 4 (S): H 8.802 8.802 7.992 0.810 RESID 5 (A): N 128.990 128.990 128.493 0.497 RESID 5 (A): HA 4.142 4.142 4.145 -0.003 RESID 5 (A): C 179.112 179.112 179.117 -0.005 RESID 5 (A): CA 55.880 55.880 54.326 1.554 RESID 5 (A): CB 18.110 18.110 19.086 -0.976 RESID 5 (A): H 8.992 8.992 8.765 0.227 RESID 6 (K): N 114.810 114.810 116.241 -1.431 RESID 6 (K): HA 3.221 3.221 2.951 0.270 RESID 6 (K): C 177.448 177.448 177.053 0.395 RESID 6 (K): CA 57.740 57.740 58.484 -0.744 RESID 6 (K): CB 31.830 31.830 31.894 -0.064 RESID 6 (K): H 7.776 7.776 7.700 0.076 RESID 7 (D): N 119.190 119.190 116.456 2.734 RESID 7 (D): HA 4.748 4.748 4.776 -0.028 RESID 7 (D): C 176.254 176.254 175.703 0.551 RESID 7 (D): CA 53.800 53.800 53.032 0.768 RESID 7 (D): CB 41.560 41.560 41.386 0.174 RESID 7 (D): H 7.744 7.744 7.483 0.261 RESID 8 (M): N 122.540 122.540 120.681 1.859 RESID 8 (M): HA 4.502 4.502 4.547 -0.045 RESID 8 (M): C 176.932 176.932 176.347 0.585 RESID 8 (M): CA 56.390 56.390 56.490 -0.100 RESID 8 (M): CB 35.300 35.300 33.813 1.487 RESID 8 (M): H 7.925 7.925 7.288 0.637 RESID 9 (T): N 121.410 121.410 116.920 4.490 RESID 9 (T): HA 4.794 4.794 4.686 0.108 RESID 9 (T): C 176.198 176.198 175.779 0.419 RESID 9 (T): CA 61.960 61.960 61.555 0.405 RESID 9 (T): CB 72.200 72.200 70.446 1.754 RESID 9 (T): H 9.927 9.927 8.317 1.610 RESID 10 (C): N 121.150 121.150 120.569 0.581 RESID 10 (C): HA 4.685 4.685 4.433 0.252 RESID 10 (C): C 177.324 177.324 177.110 0.214 RESID 10 (C): CA 56.970 56.970 62.584 -5.614 RESID 10 (C): CB 32.440 32.440 25.669 6.771 RESID 10 (C): H 9.765 9.765 8.499 1.266 RESID 11 (Q): N 121.360 121.360 120.348 1.012 RESID 11 (Q): HA 3.894 3.894 4.106 -0.212 RESID 11 (Q): C 176.902 176.902 177.559 -0.657 RESID 11 (Q): CA 58.680 58.680 58.440 0.240 RESID 11 (Q): CB 28.900 28.900 28.354 0.546 RESID 11 (Q): H 8.583 8.583 7.993 0.590 RESID 12 (E): N 117.090 117.090 119.163 -2.073 RESID 12 (E): HA 3.983 3.983 4.147 -0.164 RESID 12 (E): C 179.763 179.763 178.921 0.842 RESID 12 (E): CA 59.528 59.528 58.075 1.453 RESID 12 (E): CB 31.830 31.830 29.983 1.847 RESID 12 (E): H 7.867 7.867 8.285 -0.418 RESID 13 (F): N 119.630 119.630 122.042 -2.412 RESID 13 (F): HA 4.269 4.269 4.250 0.019 RESID 13 (F): C 176.432 176.432 178.007 -1.575 RESID 13 (F): CA 61.150 61.150 61.237 -0.087 RESID 13 (F): CB 39.520 39.520 39.526 -0.006 RESID 13 (F): H 8.182 8.182 8.296 -0.114 RESID 14 (I): N 114.180 114.180 114.201 -0.021 RESID 14 (I): HA 3.761 3.761 3.763 -0.002 RESID 14 (I): C 177.089 177.089 175.961 1.128 RESID 14 (I): CA 63.030 63.030 63.126 -0.096 RESID 14 (I): CB 36.740 36.740 37.225 -0.485 RESID 14 (I): H 8.191 8.191 8.000 0.191 RESID 15 (D): N 120.260 120.260 119.246 1.014 RESID 15 (D): HA 4.716 4.716 4.647 0.069 RESID 15 (D): C 174.697 174.697 176.589 -1.892 RESID 15 (D): CA 54.080 54.080 53.779 0.301 RESID 15 (D): CB 40.810 40.810 42.662 -1.852 RESID 15 (D): H 7.478 7.478 7.617 -0.139 RESID 16 (L): N 122.985 122.985 119.374 3.611 RESID 16 (L): HA 4.067 4.067 4.290 -0.223 RESID 16 (L): C 176.710 176.710 176.243 0.467 RESID 16 (L): CA 55.028 55.028 55.164 -0.136 RESID 16 (L): CB 43.370 43.370 42.607 0.763 RESID 16 (L): H 7.226 7.226 7.294 -0.068 RESID 17 (N): N 119.620 119.620 119.072 0.548 RESID 17 (N): HA 4.634 4.634 4.783 -0.149 RESID 17 (N): CA 52.048 52.048 51.271 0.777 RESID 17 (N): CB 39.480 39.480 38.564 0.916 RESID 17 (N): H 7.265 7.265 8.391 -1.126 RESID 18 (P): HA 4.137 4.137 4.142 -0.005 RESID 18 (P): C 179.247 179.247 177.938 1.309 RESID 18 (P): CA 65.370 65.370 64.532 0.838 RESID 18 (P): CB 32.610 32.610 31.926 0.684 RESID 19 (K): N 116.450 116.450 118.927 -2.477 RESID 19 (K): HA 3.856 3.856 3.973 -0.117 RESID 19 (K): C 176.995 176.995 178.971 -1.976 RESID 19 (K): CA 59.080 59.080 59.676 -0.596 RESID 19 (K): CB 34.940 34.940 31.962 2.978 RESID 19 (K): H 8.445 8.445 8.870 -0.425 RESID 20 (A): N 116.170 116.170 121.228 -5.058 RESID 20 (A): HA 4.255 4.255 4.348 -0.093 RESID 20 (A): C 177.511 177.511 179.602 -2.091 RESID 20 (A): CA 51.640 51.640 54.096 -2.456 RESID 20 (A): CB 21.660 21.660 18.085 3.575 RESID 20 (A): H 8.400 8.400 7.726 0.674 RESID 21 (M): N 117.850 117.850 118.338 -0.488 RESID 21 (M): HA 3.645 3.645 4.053 -0.408 RESID 21 (M): C 177.511 177.511 178.024 -0.513 RESID 21 (M): CA 61.418 61.418 59.952 1.466 RESID 21 (M): CB 33.220 33.220 32.299 0.921 RESID 21 (M): H 7.206 7.206 8.069 -0.863 RESID 22 (T): N 114.690 114.690 115.339 -0.649 RESID 22 (T): HA 4.115 4.115 4.363 -0.248 RESID 22 (T): CA 69.550 69.550 68.444 1.106 RESID 22 (T): CB 65.700 65.700 66.383 -0.683 RESID 22 (T): H 8.695 8.695 7.766 0.929 RESID 23 (P): HA 3.550 3.550 4.401 -0.851 RESID 23 (P): C 178.637 178.637 179.168 -0.531 RESID 23 (P): CA 65.770 65.770 65.975 -0.205 RESID 23 (P): CB 31.182 31.182 31.169 0.013 RESID 24 (V): N 115.820 115.820 119.861 -4.041 RESID 24 (V): HA 3.675 3.675 3.951 -0.276 RESID 24 (V): C 177.464 177.464 178.567 -1.103 RESID 24 (V): CA 67.490 67.490 66.590 0.900 RESID 24 (V): CB 31.970 31.970 31.209 0.761 RESID 24 (V): H 7.441 7.441 8.008 -0.567 RESID 25 (A): N 122.670 122.670 122.707 -0.037 RESID 25 (A): HA 3.783 3.783 4.042 -0.259 RESID 25 (A): C 178.497 178.497 179.292 -0.795 RESID 25 (A): CA 55.620 55.620 55.267 0.353 RESID 25 (A): CB 18.852 18.852 18.545 0.307 RESID 25 (A): H 8.805 8.805 8.624 0.181 RESID 26 (W): N 118.270 118.270 121.516 -3.246 RESID 26 (W): HA 3.709 3.709 4.467 -0.758 RESID 26 (W): C 178.309 178.309 177.570 0.739 RESID 26 (W): CA 63.940 63.940 61.644 2.296 RESID 26 (W): CB 29.740 29.740 29.705 0.035 RESID 26 (W): H 9.181 9.181 8.586 0.595 RESID 27 (W): N 119.740 119.740 121.231 -1.491 RESID 27 (W): HA 4.118 4.118 3.443 0.675 RESID 27 (W): C 177.511 177.511 177.670 -0.159 RESID 27 (W): CA 60.588 60.588 58.427 2.161 RESID 27 (W): CB 30.021 30.021 29.208 0.813 RESID 27 (W): H 8.527 8.527 8.882 -0.355 RESID 28 (M): N 119.130 119.130 118.635 0.495 RESID 28 (M): HA 3.618 3.618 3.299 0.319 RESID 28 (M): C 177.587 177.587 177.634 -0.047 RESID 28 (M): CA 58.540 58.540 58.050 0.490 RESID 28 (M): CB 29.392 29.392 31.408 -2.016 RESID 28 (M): H 7.756 7.756 7.673 0.083 RESID 29 (L): N 117.820 117.820 116.182 1.638 RESID 29 (L): HA 3.559 3.559 3.910 -0.351 RESID 29 (L): C 179.417 179.417 177.937 1.480 RESID 29 (L): CA 57.043 57.043 56.986 0.057 RESID 29 (L): CB 42.676 42.676 42.150 0.526 RESID 29 (L): H 7.838 7.838 7.266 0.572 RESID 30 (H): N 113.790 113.790 116.536 -2.746 RESID 30 (H): HA 4.059 4.059 4.760 -0.701 RESID 30 (H): C 176.289 176.289 174.013 2.276 RESID 30 (H): CA 56.030 56.030 54.245 1.785 RESID 30 (H): CB 29.216 29.216 28.970 0.246 RESID 30 (H): H 7.757 7.757 7.967 -0.210 RESID 31 (E): N 125.870 125.870 124.250 1.620 RESID 31 (E): HA 4.450 4.450 4.222 0.228 RESID 31 (E): C 176.775 176.775 176.958 -0.183 RESID 31 (E): CA 56.160 56.160 56.550 -0.390 RESID 31 (E): CB 28.386 28.386 30.913 -2.527 RESID 31 (E): H 8.916 8.916 8.239 0.677 RESID 32 (E): N 116.185 116.185 123.680 -7.495 RESID 32 (E): HA 3.563 3.563 4.266 -0.703 RESID 32 (E): C 174.994 174.994 177.682 -2.688 RESID 32 (E): CA 58.090 58.090 57.773 0.317 RESID 32 (E): CB 26.783 26.783 28.810 -2.027 RESID 32 (E): H 9.330 9.330 8.658 0.672 RESID 33 (T): N 110.202 110.202 116.411 -6.209 RESID 33 (T): HA 4.696 4.696 4.211 0.485 RESID 33 (T): C 173.529 173.529 174.206 -0.677 RESID 33 (T): CA 60.129 60.129 62.406 -2.277 RESID 33 (T): CB 71.864 71.864 67.685 4.179 RESID 33 (T): H 7.620 7.620 8.019 -0.399 RESID 34 (V): N 121.967 121.967 120.357 1.610 RESID 34 (V): HA 4.139 4.139 3.775 0.364 RESID 34 (V): C 172.579 172.579 174.424 -1.845 RESID 34 (V): CA 63.032 63.032 62.792 0.240 RESID 34 (V): CB 32.594 32.594 32.041 0.553 RESID 34 (V): H 8.308 8.308 7.633 0.675 RESID 35 (Y): N 129.550 129.550 126.095 3.455 RESID 35 (Y): HA 4.562 4.562 4.566 -0.004 RESID 35 (Y): CA 58.660 58.660 58.739 -0.079 RESID 35 (Y): CB 39.520 39.520 39.800 -0.280 RESID 35 (Y): H 8.610 8.610 8.562 0.048 RESID 36 (K): N 129.360 129.360 120.469 8.891 RESID 36 (K): HA 4.411 4.411 4.552 -0.141 RESID 36 (K): CA 55.626 55.626 55.844 -0.218 RESID 36 (K): CB 32.790 32.790 34.233 -1.443 RESID 36 (K): H 8.509 8.509 8.395 0.114 RESID 37 (G): N 109.150 109.150 112.667 -3.517 RESID 37 (G): C 174.428 174.428 174.707 -0.279 RESID 37 (G): CA 46.427 46.427 45.569 0.858 RESID 37 (G): H 6.819 6.819 8.930 -2.111 RESID 38 (G): N 110.780 110.780 109.038 1.742 RESID 38 (G): C 174.108 174.108 173.859 0.249 RESID 38 (G): CA 44.972 44.972 44.429 0.543 RESID 38 (G): H 8.365 8.365 8.087 0.278 RESID 39 (D): N 120.800 120.800 117.656 3.144 RESID 39 (D): HA 4.789 4.789 4.213 0.576 RESID 39 (D): C 177.820 177.820 177.204 0.616 RESID 39 (D): CA 55.340 55.340 56.589 -1.249 RESID 39 (D): CB 41.150 41.150 40.497 0.653 RESID 39 (D): H 8.476 8.476 8.574 -0.098 RESID 40 (T): N 111.201 111.201 115.214 -4.013 RESID 40 (T): HA 3.753 3.753 4.269 -0.516 RESID 40 (T): C 175.526 175.526 175.418 0.108 RESID 40 (T): CA 60.300 60.300 63.998 -3.699 RESID 40 (T): CB 71.278 71.278 69.110 2.168 RESID 40 (T): H 8.132 8.132 8.259 -0.127 RESID 41 (V): N 125.014 125.014 115.980 9.034 RESID 41 (V): HA 3.831 3.831 3.659 0.172 RESID 41 (V): C 174.100 174.100 176.083 -1.983 RESID 41 (V): CA 63.988 63.988 62.501 1.487 RESID 41 (V): CB 30.465 30.465 30.353 0.112 RESID 41 (V): H 8.278 8.278 7.432 0.846 RESID 42 (T): N 121.970 121.970 113.684 8.286 RESID 42 (T): HA 4.603 4.603 3.930 0.673 RESID 42 (T): C 172.978 172.978 174.633 -1.655 RESID 42 (T): CA 60.166 60.166 62.262 -2.096 RESID 42 (T): CB 70.588 70.588 69.419 1.169 RESID 42 (T): H 7.849 7.849 7.310 0.539 RESID 43 (L): N 122.979 122.979 122.931 0.048 RESID 43 (L): HA 5.041 5.041 4.319 0.722 RESID 43 (L): CA 55.072 55.072 54.780 0.292 RESID 43 (L): CB 42.661 42.661 40.891 1.770 RESID 43 (L): H 8.310 8.310 8.418 -0.108 RESID 44 (N): N 124.579 124.579 123.387 1.192 RESID 44 (N): HA 5.135 5.135 4.762 0.373 RESID 44 (N): C 175.736 175.736 175.939 -0.203 RESID 44 (N): CA 50.814 50.814 53.318 -2.504 RESID 44 (N): CB 40.280 40.280 39.631 0.649 RESID 44 (N): H 9.542 9.542 8.739 0.803 RESID 45 (E): N 118.210 118.210 121.273 -3.063 RESID 45 (E): HA 4.088 4.088 4.098 -0.010 RESID 45 (E): C 179.010 179.010 178.623 0.387 RESID 45 (E): CA 60.349 60.349 60.141 0.208 RESID 45 (E): CB 28.908 28.908 29.419 -0.511 RESID 45 (E): H 8.752 8.752 9.071 -0.319 RESID 46 (T): N 116.430 116.430 115.690 0.740 RESID 46 (T): HA 4.114 4.114 3.999 0.115 RESID 46 (T): C 176.994 176.994 176.134 0.860 RESID 46 (T): CA 66.260 66.260 66.760 -0.500 RESID 46 (T): CB 68.270 68.270 68.456 -0.186 RESID 46 (T): H 8.043 8.043 8.340 -0.297 RESID 47 (D): N 124.380 124.380 122.833 1.547 RESID 47 (D): HA 4.344 4.344 4.538 -0.194 RESID 47 (D): C 178.914 178.914 178.544 0.370 RESID 47 (D): CA 58.630 58.630 57.357 1.273 RESID 47 (D): CB 42.350 42.350 40.595 1.755 RESID 47 (D): H 8.475 8.475 7.755 0.720 RESID 48 (L): N 116.889 116.889 119.688 -2.799 RESID 48 (L): HA 4.118 4.118 4.135 -0.017 RESID 48 (L): C 175.839 175.839 179.152 -3.313 RESID 48 (L): CA 57.432 57.432 58.056 -0.624 RESID 48 (L): CB 41.430 41.430 41.756 -0.326 RESID 48 (L): H 8.082 8.082 8.609 -0.527 RESID 49 (T): N 112.550 112.550 115.034 -2.484 RESID 49 (T): HA 4.310 4.310 4.211 0.099 RESID 49 (T): C 177.306 177.306 176.536 0.770 RESID 49 (T): CA 64.520 64.520 65.810 -1.290 RESID 49 (T): CB 69.525 69.525 68.900 0.625 RESID 49 (T): H 7.743 7.743 7.848 -0.105 RESID 50 (Q): N 121.570 121.570 120.951 0.619 RESID 50 (Q): HA 4.344 4.344 4.268 0.076 RESID 50 (Q): C 178.308 178.308 178.361 -0.053 RESID 50 (Q): CA 58.630 58.630 57.681 0.949 RESID 50 (Q): CB 30.850 30.850 28.405 2.445 RESID 50 (Q): H 8.519 8.519 8.089 0.430 RESID 51 (I): N 120.320 120.320 121.155 -0.835 RESID 51 (I): HA 3.573 3.573 3.930 -0.357 RESID 51 (I): CA 69.155 69.155 65.946 3.209 RESID 51 (I): CB 35.659 35.659 35.665 -0.006 RESID 51 (I): H 8.663 8.663 8.800 -0.137 RESID 52 (P): HA 4.301 4.301 4.437 -0.136 RESID 52 (P): C 179.686 179.686 178.643 1.043 RESID 52 (P): CA 66.190 66.190 65.372 0.818 RESID 52 (P): CB 31.270 31.270 31.349 -0.080 RESID 53 (K): N 116.520 116.520 118.532 -2.012 RESID 53 (K): HA 4.231 4.231 4.211 0.020 RESID 53 (K): C 179.475 179.475 179.110 0.365 RESID 53 (K): CA 59.017 59.017 58.602 0.415 RESID 53 (K): CB 31.796 31.796 31.964 -0.168 RESID 53 (K): H 7.016 7.016 7.478 -0.462 RESID 54 (V): N 125.220 125.220 114.677 10.543 RESID 54 (V): HA 3.022 3.022 4.022 -1.000 RESID 54 (V): C 177.692 177.692 177.378 0.314 RESID 54 (V): CA 65.860 65.860 65.284 0.576 RESID 54 (V): CB 30.623 30.623 31.561 -0.938 RESID 54 (V): H 8.068 8.068 8.263 -0.195 RESID 55 (I): N 119.943 119.943 120.761 -0.818 RESID 55 (I): HA 3.641 3.641 4.213 -0.572 RESID 55 (I): C 177.515 177.515 177.887 -0.372 RESID 55 (I): CA 66.896 66.896 64.868 2.028 RESID 55 (I): CB 38.500 38.500 38.407 0.093 RESID 55 (I): H 7.589 7.589 7.515 0.074 RESID 56 (E): N 118.310 118.310 121.039 -2.729 RESID 56 (E): HA 4.010 4.010 4.003 0.007 RESID 56 (E): C 178.518 178.518 179.177 -0.659 RESID 56 (E): CA 59.603 59.603 59.936 -0.333 RESID 56 (E): CB 29.776 29.776 29.684 0.092 RESID 56 (E): H 7.794 7.794 8.138 -0.344 RESID 57 (Y): N 120.510 120.510 119.110 1.400 RESID 57 (Y): HA 4.239 4.239 4.258 -0.019 RESID 57 (Y): C 178.919 178.919 177.950 0.969 RESID 57 (Y): CA 61.600 61.600 61.059 0.541 RESID 57 (Y): CB 39.060 39.060 38.074 0.986 RESID 57 (Y): H 8.495 8.495 8.703 -0.208 RESID 58 (C): N 117.760 117.760 117.722 0.038 RESID 58 (C): HA 4.685 4.685 4.382 0.303 RESID 58 (C): C 177.217 177.217 176.267 0.950 RESID 58 (C): CA 52.020 52.020 61.223 -9.203 RESID 58 (C): CB 31.667 31.667 27.182 4.485 RESID 58 (C): H 8.672 8.672 7.942 0.730 RESID 59 (K): N 120.550 120.550 119.836 0.714 RESID 59 (K): HA 4.008 4.008 4.093 -0.085 RESID 59 (K): C 179.247 179.247 178.416 0.831 RESID 59 (K): CA 59.790 59.790 58.828 0.962 RESID 59 (K): CB 32.800 32.800 31.961 0.839 RESID 59 (K): H 8.481 8.481 8.362 0.119 RESID 60 (K): N 116.830 116.830 117.824 -0.994 RESID 60 (K): HA 4.166 4.166 4.213 -0.047 RESID 60 (K): C 176.432 176.432 177.165 -0.733 RESID 60 (K): CA 57.260 57.260 58.019 -0.759 RESID 60 (K): CB 33.760 33.760 33.068 0.692 RESID 60 (K): H 7.455 7.455 8.378 -0.923 RESID 61 (N): N 117.140 117.140 116.127 1.013 RESID 61 (N): HA 4.686 4.686 5.333 -0.647 RESID 61 (N): CA 51.300 51.300 50.914 0.386 RESID 61 (N): CB 40.208 40.208 39.110 1.098 RESID 61 (N): H 7.368 7.368 7.726 -0.358 RESID 62 (P): HA 4.227 4.227 4.475 -0.248 RESID 62 (P): C 177.511 177.511 177.946 -0.435 RESID 62 (P): CA 65.430 65.430 65.071 0.359 RESID 62 (P): CB 31.800 31.800 32.178 -0.378 RESID 63 (Q): N 114.045 114.045 117.209 -3.164 RESID 63 (Q): HA 4.450 4.450 4.270 0.180 RESID 63 (Q): C 177.766 177.766 176.509 1.257 RESID 63 (Q): CA 56.200 56.200 57.005 -0.805 RESID 63 (Q): CB 28.200 28.200 28.120 0.080 RESID 63 (Q): H 8.578 8.578 8.355 0.223 RESID 64 (K): N 119.960 119.960 120.043 -0.083 RESID 64 (K): HA 4.452 4.452 4.266 0.186 RESID 64 (K): C 176.151 176.151 175.438 0.713 RESID 64 (K): CA 55.660 55.660 55.665 -0.005 RESID 64 (K): CB 33.500 33.500 33.089 0.411 RESID 64 (K): H 7.628 7.628 7.740 -0.112 RESID 65 (N): N 120.139 120.139 117.504 2.635 RESID 65 (N): HA 4.807 4.807 4.679 0.128 RESID 65 (N): CA 54.070 54.070 52.804 1.266 RESID 65 (N): CB 38.070 38.070 39.825 -1.755 RESID 65 (N): H 8.936 8.936 8.497 0.439 RESID 66 (L): N 129.960 129.960 128.083 1.877 RESID 66 (L): HA 4.165 4.165 3.658 0.507 RESID 66 (L): C 176.948 176.948 177.642 -0.694 RESID 66 (L): CA 59.220 59.220 57.275 1.945 RESID 66 (L): CB 42.830 42.830 42.107 0.723 RESID 66 (L): H 8.939 8.939 8.781 0.158 RESID 67 (Y): N 115.770 115.770 116.124 -0.354 RESID 67 (Y): HA 4.077 4.077 4.330 -0.253 RESID 67 (Y): C 178.731 178.731 177.954 0.777 RESID 67 (Y): CA 61.277 61.277 58.725 2.552 RESID 67 (Y): CB 36.768 36.768 37.550 -0.781 RESID 67 (Y): H 9.409 9.409 8.051 1.358 RESID 68 (T): N 112.470 112.470 116.026 -3.556 RESID 68 (T): HA 4.268 4.268 4.055 0.213 RESID 68 (T): C 176.104 176.104 176.819 -0.715 RESID 68 (T): CA 64.650 64.650 66.061 -1.411 RESID 68 (T): CB 70.268 70.268 68.596 1.672 RESID 68 (T): H 8.076 8.076 8.210 -0.134 RESID 69 (F): N 123.660 123.660 120.011 3.649 RESID 69 (F): HA 2.811 2.811 4.537 -1.726 RESID 69 (F): C 176.290 176.290 176.567 -0.277 RESID 69 (F): CA 61.510 61.510 57.066 4.444 RESID 69 (F): CB 39.610 39.610 37.788 1.822 RESID 69 (F): H 7.969 7.969 7.782 0.187 RESID 70 (K): N 113.530 113.530 119.705 -6.175 RESID 70 (K): HA 3.757 3.757 4.080 -0.323 RESID 70 (K): C 176.269 176.269 177.829 -1.560 RESID 70 (K): CA 57.840 57.840 57.510 0.330 RESID 70 (K): CB 32.520 32.520 32.309 0.211 RESID 70 (K): H 6.957 6.957 7.693 -0.736 RESID 71 (N): N 117.360 117.360 116.992 0.368 RESID 71 (N): HA 4.652 4.652 4.552 0.100 RESID 71 (N): C 175.155 175.155 176.625 -1.470 RESID 71 (N): CA 53.273 53.273 54.986 -1.713 RESID 71 (N): CB 38.870 38.870 38.352 0.518 RESID 71 (N): H 7.488 7.488 7.944 -0.456 RESID 72 (Q): N 119.610 119.610 116.492 3.118 RESID 72 (Q): HA 4.202 4.202 4.242 -0.040 RESID 72 (Q): C 179.467 179.467 176.725 2.742 RESID 72 (Q): CA 56.160 56.160 57.591 -1.431 RESID 72 (Q): CB 29.460 29.460 28.520 0.940 RESID 72 (Q): H 7.611 7.611 7.916 -0.305 RESID 73 (A): N 125.130 125.130 121.904 3.226 RESID 73 (A): HA 4.198 4.198 4.282 -0.084 RESID 73 (A): C 177.907 177.907 177.478 0.429 RESID 73 (A): CA 52.761 52.761 51.932 0.829 RESID 73 (A): CB 19.028 19.028 20.060 -1.032 RESID 73 (A): H 8.072 8.072 7.458 0.614 RESID 74 (S): N 115.100 115.100 112.048 3.052 RESID 74 (S): HA 4.344 4.344 3.985 0.359 RESID 74 (S): C 174.562 174.562 174.423 0.139 RESID 74 (S): CA 58.640 58.640 58.780 -0.140 RESID 74 (S): CB 63.660 63.660 62.015 1.645 RESID 74 (S): H 8.114 8.114 7.888 0.226 RESID 75 (N): N 120.950 120.950 117.274 3.676 RESID 75 (N): HA 4.698 4.698 4.511 0.187 RESID 75 (N): C 174.790 174.790 175.381 -0.591 RESID 75 (N): CA 53.340 53.340 53.638 -0.298 RESID 75 (N): CB 38.980 38.980 38.612 0.368 RESID 75 (N): H 8.283 8.283 8.422 -0.139 RESID 76 (D): N 120.550 120.550 119.106 1.444 RESID 76 (D): HA 4.603 4.603 4.559 0.044 RESID 76 (D): C 175.588 175.588 174.362 1.226 RESID 76 (D): CA 53.940 53.940 52.104 1.836 RESID 76 (D): CB 40.510 40.510 38.422 2.088 RESID 76 (D): H 8.201 8.201 8.169 0.032 RESID 77 (L): N 123.780 123.780 114.777 9.003 RESID 77 (L): HA 4.600 4.600 4.495 0.105 RESID 77 (L): CA 52.980 52.980 51.849 1.131 RESID 77 (L): CB 41.850 41.850 41.610 0.240 RESID 77 (L): H 8.021 8.021 7.341 0.680 RESID 78 (P): HA 4.417 4.417 4.556 -0.139 RESID 78 (P): C 176.058 176.058 176.487 -0.429 RESID 78 (P): CA 63.260 63.260 62.837 0.423 RESID 78 (P): CB 31.956 31.956 32.210 -0.254 N HA C CA CB H RESID 3 (E): 1.623 0.209 -0.294 -0.584 -0.115 0.081 RESID 4 (S): 4.118 0.410 1.074 0.420 2.107 0.810 RESID 5 (A): 0.497 -0.003 -0.005 1.554 -0.976 0.227 RESID 6 (K): -1.431 0.270 0.395 -0.744 -0.064 0.076 RESID 7 (D): 2.734 -0.028 0.551 0.768 0.174 0.261 RESID 8 (M): 1.859 -0.045 0.585 -0.100 1.487 0.637 RESID 9 (T): 4.490 0.108 0.419 0.405 1.754 1.610 RESID 10 (C): 0.581 0.252 0.214 -5.614 6.771 1.266 RESID 11 (Q): 1.012 -0.212 -0.657 0.240 0.546 0.590 RESID 12 (E): -2.073 -0.164 0.842 1.453 1.847 -0.418 RESID 13 (F): -2.412 0.019 -1.575 -0.087 -0.006 -0.114 RESID 14 (I): -0.021 -0.002 1.128 -0.096 -0.485 0.191 RESID 15 (D): 1.014 0.069 -1.892 0.301 -1.852 -0.139 RESID 16 (L): 3.611 -0.223 0.467 -0.136 0.763 -0.068 RESID 17 (N): 0.548 -0.149 ----- 0.777 0.916 -1.126 RESID 18 (P): ----- -0.005 1.309 0.838 0.684 ----- RESID 19 (K): -2.477 -0.117 -1.976 -0.596 2.978 -0.425 RESID 20 (A): -5.058 -0.093 -2.091 -2.456 3.575 0.674 RESID 21 (M): -0.488 -0.408 -0.513 1.466 0.921 -0.863 RESID 22 (T): -0.649 -0.248 ----- 1.106 -0.683 0.929 RESID 23 (P): ----- -0.851 -0.531 -0.205 0.013 ----- RESID 24 (V): -4.041 -0.276 -1.103 0.900 0.761 -0.567 RESID 25 (A): -0.037 -0.259 -0.795 0.353 0.307 0.181 RESID 26 (W): -3.246 -0.758 0.739 2.296 0.035 0.595 RESID 27 (W): -1.491 0.675 -0.159 2.161 0.813 -0.355 RESID 28 (M): 0.495 0.319 -0.047 0.490 -2.016 0.083 RESID 29 (L): 1.638 -0.351 1.480 0.057 0.526 0.572 RESID 30 (H): -2.746 -0.701 2.276 1.785 0.246 -0.210 RESID 31 (E): 1.620 0.228 -0.183 -0.390 -2.527 0.677 RESID 32 (E): -7.495 -0.703 -2.688 0.317 -2.027 0.672 RESID 33 (T): -6.209 0.485 -0.677 -2.277 4.179 -0.399 RESID 34 (V): 1.610 0.364 -1.845 0.240 0.553 0.675 RESID 35 (Y): 3.455 -0.004 ----- -0.079 -0.280 0.048 RESID 36 (K): 8.891 -0.141 ----- -0.218 -1.443 0.114 RESID 37 (G): -3.517 ----- -0.279 0.858 ----- -2.111 RESID 38 (G): 1.742 ----- 0.249 0.543 ----- 0.278 RESID 39 (D): 3.144 0.576 0.616 -1.249 0.653 -0.098 RESID 40 (T): -4.013 -0.516 0.108 -3.699 2.168 -0.127 RESID 41 (V): 9.034 0.172 -1.983 1.487 0.112 0.846 RESID 42 (T): 8.286 0.673 -1.655 -2.096 1.169 0.539 RESID 43 (L): 0.048 0.722 ----- 0.292 1.770 -0.108 RESID 44 (N): 1.192 0.373 -0.203 -2.504 0.649 0.803 RESID 45 (E): -3.063 -0.010 0.387 0.208 -0.511 -0.319 RESID 46 (T): 0.740 0.115 0.860 -0.500 -0.186 -0.297 RESID 47 (D): 1.547 -0.194 0.370 1.273 1.755 0.720 RESID 48 (L): -2.799 -0.017 -3.313 -0.624 -0.326 -0.527 RESID 49 (T): -2.484 0.099 0.770 -1.290 0.625 -0.105 RESID 50 (Q): 0.619 0.076 -0.053 0.949 2.445 0.430 RESID 51 (I): -0.835 -0.357 ----- 3.209 -0.006 -0.137 RESID 52 (P): ----- -0.136 1.043 0.818 -0.080 ----- RESID 53 (K): -2.012 0.020 0.365 0.415 -0.168 -0.462 RESID 54 (V): 10.543 -1.000 0.314 0.576 -0.938 -0.195 RESID 55 (I): -0.818 -0.572 -0.372 2.028 0.093 0.074 RESID 56 (E): -2.729 0.007 -0.659 -0.333 0.092 -0.344 RESID 57 (Y): 1.400 -0.019 0.969 0.541 0.986 -0.208 RESID 58 (C): 0.038 0.303 0.950 -9.203 4.485 0.730 RESID 59 (K): 0.714 -0.085 0.831 0.962 0.839 0.119 RESID 60 (K): -0.994 -0.047 -0.733 -0.759 0.692 -0.923 RESID 61 (N): 1.013 -0.647 ----- 0.386 1.098 -0.358 RESID 62 (P): ----- -0.248 -0.435 0.359 -0.378 ----- RESID 63 (Q): -3.164 0.180 1.257 -0.805 0.080 0.223 RESID 64 (K): -0.083 0.186 0.713 -0.005 0.411 -0.112 RESID 65 (N): 2.635 0.128 ----- 1.266 -1.755 0.439 RESID 66 (L): 1.877 0.507 -0.694 1.945 0.723 0.158 RESID 67 (Y): -0.354 -0.253 0.777 2.552 -0.781 1.358 RESID 68 (T): -3.556 0.213 -0.715 -1.411 1.672 -0.134 RESID 69 (F): 3.649 -1.726 -0.277 4.444 1.822 0.187 RESID 70 (K): -6.175 -0.323 -1.560 0.330 0.211 -0.736 RESID 71 (N): 0.368 0.100 -1.470 -1.713 0.518 -0.456 RESID 72 (Q): 3.118 -0.040 2.742 -1.431 0.940 -0.305 RESID 73 (A): 3.226 -0.084 0.429 0.829 -1.032 0.614 RESID 74 (S): 3.052 0.359 0.139 -0.140 1.645 0.226 RESID 75 (N): 3.676 0.187 -0.591 -0.298 0.368 -0.139 RESID 76 (D): 1.444 0.044 1.226 1.836 2.088 0.032 RESID 77 (L): 9.003 0.105 ----- 1.131 0.240 0.680 RESID 78 (P): ----- -0.139 -0.429 0.423 -0.254 ----- DATA CS_STAT_INFO N RMS: 3.538 ppm Count: 72 Average Difference: -0.497 +/- 3.527 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 79 Average Difference: 0.026 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 68 Average Difference: 0.092 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.805 ppm Count: 77 Average Difference: -0.082 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 75 Average Difference: -0.577 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 72 Average Difference: -0.096 +/- 0.594 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.451 0.989 RESID 2 (N): HA 4.660 4.660 4.602 0.058 RESID 2 (N): C 174.884 174.884 175.561 -0.677 RESID 2 (N): CA 53.730 53.730 54.199 -0.469 RESID 2 (N): CB 38.500 38.500 37.905 0.595 RESID 2 (N): H 8.869 8.869 9.139 -0.270 RESID 3 (E): N 121.390 121.390 120.685 0.705 RESID 3 (E): HA 4.416 4.416 4.237 0.179 RESID 3 (E): C 175.916 175.916 175.491 0.425 RESID 3 (E): CA 56.300 56.300 56.759 -0.459 RESID 3 (E): CB 29.810 29.810 30.111 -0.301 RESID 3 (E): H 8.560 8.560 8.496 0.064 RESID 4 (S): N 118.190 118.190 116.145 2.045 RESID 4 (S): HA 4.716 4.716 4.605 0.111 RESID 4 (S): C 175.686 175.686 174.046 1.640 RESID 4 (S): CA 57.890 57.890 57.100 0.790 RESID 4 (S): CB 65.080 65.080 63.508 1.572 RESID 4 (S): H 8.802 8.802 8.319 0.483 RESID 5 (A): N 128.990 128.990 128.786 0.204 RESID 5 (A): HA 4.142 4.142 4.090 0.052 RESID 5 (A): C 179.112 179.112 179.327 -0.215 RESID 5 (A): CA 55.880 55.880 54.397 1.483 RESID 5 (A): CB 18.110 18.110 18.836 -0.726 RESID 5 (A): H 8.992 8.992 8.629 0.363 RESID 6 (K): N 114.810 114.810 117.988 -3.178 RESID 6 (K): HA 3.221 3.221 2.248 0.973 RESID 6 (K): C 177.448 177.448 177.491 -0.043 RESID 6 (K): CA 57.740 57.740 58.856 -1.116 RESID 6 (K): CB 31.830 31.830 31.686 0.144 RESID 6 (K): H 7.776 7.776 7.960 -0.184 RESID 7 (D): N 119.190 119.190 116.188 3.002 RESID 7 (D): HA 4.748 4.748 4.814 -0.066 RESID 7 (D): C 176.254 176.254 175.378 0.876 RESID 7 (D): CA 53.800 53.800 53.112 0.688 RESID 7 (D): CB 41.560 41.560 40.342 1.218 RESID 7 (D): H 7.744 7.744 7.531 0.213 RESID 8 (M): N 122.540 122.540 121.968 0.572 RESID 8 (M): HA 4.502 4.502 4.371 0.131 RESID 8 (M): C 176.932 176.932 176.057 0.875 RESID 8 (M): CA 56.390 56.390 56.725 -0.335 RESID 8 (M): CB 35.300 35.300 33.211 2.090 RESID 8 (M): H 7.925 7.925 7.251 0.674 RESID 9 (T): N 121.410 121.410 122.280 -0.870 RESID 9 (T): HA 4.794 4.794 4.492 0.302 RESID 9 (T): C 176.198 176.198 175.417 0.781 RESID 9 (T): CA 61.960 61.960 62.895 -0.935 RESID 9 (T): CB 72.200 72.200 70.230 1.970 RESID 9 (T): H 9.927 9.927 8.180 1.747 RESID 10 (C): N 121.150 121.150 126.421 -5.271 RESID 10 (C): HA 4.685 4.685 4.212 0.473 RESID 10 (C): C 177.324 177.324 176.878 0.446 RESID 10 (C): CA 56.970 56.970 62.343 -5.373 RESID 10 (C): CB 32.440 32.440 25.790 6.650 RESID 10 (C): H 9.765 9.765 8.741 1.024 RESID 11 (Q): N 121.360 121.360 119.628 1.732 RESID 11 (Q): HA 3.894 3.894 4.142 -0.248 RESID 11 (Q): C 176.902 176.902 177.294 -0.392 RESID 11 (Q): CA 58.680 58.680 58.489 0.191 RESID 11 (Q): CB 28.900 28.900 28.344 0.556 RESID 11 (Q): H 8.583 8.583 8.239 0.344 RESID 12 (E): N 117.090 117.090 119.511 -2.421 RESID 12 (E): HA 3.983 3.983 4.150 -0.167 RESID 12 (E): C 179.763 179.763 178.916 0.847 RESID 12 (E): CA 59.528 59.528 57.841 1.687 RESID 12 (E): CB 31.830 31.830 29.861 1.969 RESID 12 (E): H 7.867 7.867 7.701 0.166 RESID 13 (F): N 119.630 119.630 122.081 -2.451 RESID 13 (F): HA 4.269 4.269 4.244 0.025 RESID 13 (F): C 176.432 176.432 178.022 -1.590 RESID 13 (F): CA 61.150 61.150 61.454 -0.304 RESID 13 (F): CB 39.520 39.520 39.642 -0.122 RESID 13 (F): H 8.182 8.182 8.537 -0.355 RESID 14 (I): N 114.180 114.180 113.932 0.248 RESID 14 (I): HA 3.761 3.761 3.866 -0.105 RESID 14 (I): C 177.089 177.089 175.954 1.135 RESID 14 (I): CA 63.030 63.030 63.366 -0.336 RESID 14 (I): CB 36.740 36.740 37.315 -0.575 RESID 14 (I): H 8.191 8.191 8.086 0.105 RESID 15 (D): N 120.260 120.260 119.196 1.064 RESID 15 (D): HA 4.716 4.716 4.742 -0.026 RESID 15 (D): C 174.697 174.697 176.239 -1.542 RESID 15 (D): CA 54.080 54.080 53.703 0.377 RESID 15 (D): CB 40.810 40.810 42.474 -1.664 RESID 15 (D): H 7.478 7.478 7.739 -0.261 RESID 16 (L): N 122.985 122.985 119.486 3.499 RESID 16 (L): HA 4.067 4.067 4.326 -0.259 RESID 16 (L): C 176.710 176.710 176.169 0.541 RESID 16 (L): CA 55.028 55.028 55.137 -0.109 RESID 16 (L): CB 43.370 43.370 42.682 0.688 RESID 16 (L): H 7.226 7.226 7.340 -0.114 RESID 17 (N): N 119.620 119.620 119.649 -0.029 RESID 17 (N): HA 4.634 4.634 4.788 -0.154 RESID 17 (N): CA 52.048 52.048 51.191 0.858 RESID 17 (N): CB 39.480 39.480 38.493 0.987 RESID 17 (N): H 7.265 7.265 8.399 -1.134 RESID 18 (P): HA 4.137 4.137 4.102 0.035 RESID 18 (P): C 179.247 179.247 177.876 1.371 RESID 18 (P): CA 65.370 65.370 64.601 0.769 RESID 18 (P): CB 32.610 32.610 31.843 0.767 RESID 19 (K): N 116.450 116.450 119.110 -2.660 RESID 19 (K): HA 3.856 3.856 3.960 -0.104 RESID 19 (K): C 176.995 176.995 178.919 -1.924 RESID 19 (K): CA 59.080 59.080 59.698 -0.618 RESID 19 (K): CB 34.940 34.940 31.960 2.980 RESID 19 (K): H 8.445 8.445 8.751 -0.306 RESID 20 (A): N 116.170 116.170 121.426 -5.256 RESID 20 (A): HA 4.255 4.255 4.334 -0.079 RESID 20 (A): C 177.511 177.511 179.398 -1.887 RESID 20 (A): CA 51.640 51.640 53.906 -2.266 RESID 20 (A): CB 21.660 21.660 17.916 3.744 RESID 20 (A): H 8.400 8.400 7.850 0.550 RESID 21 (M): N 117.850 117.850 119.445 -1.595 RESID 21 (M): HA 3.645 3.645 3.924 -0.279 RESID 21 (M): C 177.511 177.511 177.665 -0.154 RESID 21 (M): CA 61.418 61.418 59.943 1.475 RESID 21 (M): CB 33.220 33.220 32.613 0.607 RESID 21 (M): H 7.206 7.206 8.536 -1.330 RESID 22 (T): N 114.690 114.690 115.537 -0.847 RESID 22 (T): HA 4.115 4.115 4.249 -0.134 RESID 22 (T): CA 69.550 69.550 68.570 0.980 RESID 22 (T): CB 65.700 65.700 66.949 -1.249 RESID 22 (T): H 8.695 8.695 7.730 0.965 RESID 23 (P): HA 3.550 3.550 4.288 -0.738 RESID 23 (P): C 178.637 178.637 178.558 0.079 RESID 23 (P): CA 65.770 65.770 66.058 -0.288 RESID 23 (P): CB 31.182 31.182 31.165 0.017 RESID 24 (V): N 115.820 115.820 118.355 -2.535 RESID 24 (V): HA 3.675 3.675 4.018 -0.343 RESID 24 (V): C 177.464 177.464 177.487 -0.023 RESID 24 (V): CA 67.490 67.490 65.573 1.917 RESID 24 (V): CB 31.970 31.970 31.871 0.099 RESID 24 (V): H 7.441 7.441 7.553 -0.112 RESID 25 (A): N 122.670 122.670 122.624 0.046 RESID 25 (A): HA 3.783 3.783 4.348 -0.565 RESID 25 (A): C 178.497 178.497 178.922 -0.425 RESID 25 (A): CA 55.620 55.620 55.079 0.541 RESID 25 (A): CB 18.852 18.852 18.475 0.377 RESID 25 (A): H 8.805 8.805 8.552 0.253 RESID 26 (W): N 118.270 118.270 120.496 -2.226 RESID 26 (W): HA 3.709 3.709 4.576 -0.867 RESID 26 (W): C 178.309 178.309 177.340 0.969 RESID 26 (W): CA 63.940 63.940 60.670 3.270 RESID 26 (W): CB 29.740 29.740 30.503 -0.763 RESID 26 (W): H 9.181 9.181 8.084 1.097 RESID 27 (W): N 119.740 119.740 121.314 -1.574 RESID 27 (W): HA 4.118 4.118 3.357 0.761 RESID 27 (W): C 177.511 177.511 177.724 -0.213 RESID 27 (W): CA 60.588 60.588 58.549 2.039 RESID 27 (W): CB 30.021 30.021 29.550 0.471 RESID 27 (W): H 8.527 8.527 9.004 -0.477 RESID 28 (M): N 119.130 119.130 118.953 0.177 RESID 28 (M): HA 3.618 3.618 3.395 0.223 RESID 28 (M): C 177.587 177.587 177.193 0.394 RESID 28 (M): CA 58.540 58.540 58.222 0.318 RESID 28 (M): CB 29.392 29.392 31.447 -2.055 RESID 28 (M): H 7.756 7.756 7.748 0.008 RESID 29 (L): N 117.820 117.820 117.550 0.270 RESID 29 (L): HA 3.559 3.559 3.916 -0.357 RESID 29 (L): C 179.417 179.417 178.300 1.117 RESID 29 (L): CA 57.043 57.043 57.272 -0.229 RESID 29 (L): CB 42.676 42.676 41.936 0.740 RESID 29 (L): H 7.838 7.838 7.448 0.390 RESID 30 (H): N 113.790 113.790 113.256 0.534 RESID 30 (H): HA 4.059 4.059 4.417 -0.358 RESID 30 (H): C 176.289 176.289 175.424 0.865 RESID 30 (H): CA 56.030 56.030 57.451 -1.421 RESID 30 (H): CB 29.216 29.216 31.481 -2.265 RESID 30 (H): H 7.757 7.757 7.169 0.588 RESID 31 (E): N 125.870 125.870 117.972 7.898 RESID 31 (E): HA 4.450 4.450 3.794 0.656 RESID 31 (E): C 176.775 176.775 175.840 0.935 RESID 31 (E): CA 56.160 56.160 56.503 -0.343 RESID 31 (E): CB 28.386 28.386 30.107 -1.721 RESID 31 (E): H 8.916 8.916 8.249 0.667 RESID 32 (E): N 116.185 116.185 123.137 -6.952 RESID 32 (E): HA 3.563 3.563 4.155 -0.592 RESID 32 (E): C 174.994 174.994 176.653 -1.659 RESID 32 (E): CA 58.090 58.090 57.862 0.228 RESID 32 (E): CB 26.783 26.783 28.550 -1.767 RESID 32 (E): H 9.330 9.330 8.541 0.789 RESID 33 (T): N 110.202 110.202 114.406 -4.204 RESID 33 (T): HA 4.696 4.696 4.098 0.598 RESID 33 (T): C 173.529 173.529 174.582 -1.053 RESID 33 (T): CA 60.129 60.129 62.848 -2.719 RESID 33 (T): CB 71.864 71.864 68.913 2.951 RESID 33 (T): H 7.620 7.620 7.841 -0.221 RESID 34 (V): N 121.967 121.967 117.875 4.092 RESID 34 (V): HA 4.139 4.139 3.972 0.167 RESID 34 (V): C 172.579 172.579 174.778 -2.199 RESID 34 (V): CA 63.032 63.032 63.562 -0.530 RESID 34 (V): CB 32.594 32.594 32.302 0.292 RESID 34 (V): H 8.308 8.308 7.437 0.871 RESID 35 (Y): N 129.550 129.550 125.101 4.449 RESID 35 (Y): HA 4.562 4.562 4.483 0.079 RESID 35 (Y): CA 58.660 58.660 57.835 0.825 RESID 35 (Y): CB 39.520 39.520 38.150 1.370 RESID 35 (Y): H 8.610 8.610 8.794 -0.184 RESID 36 (K): N 129.360 129.360 127.694 1.666 RESID 36 (K): HA 4.411 4.411 4.183 0.228 RESID 36 (K): CA 55.626 55.626 57.086 -1.460 RESID 36 (K): CB 32.790 32.790 32.298 0.492 RESID 36 (K): H 8.509 8.509 8.441 0.068 RESID 37 (G): N 109.150 109.150 110.929 -1.779 RESID 37 (G): C 174.428 174.428 174.576 -0.148 RESID 37 (G): CA 46.427 46.427 45.086 1.341 RESID 37 (G): H 6.819 6.819 8.659 -1.840 RESID 38 (G): N 110.780 110.780 108.064 2.716 RESID 38 (G): C 174.108 174.108 172.610 1.498 RESID 38 (G): CA 44.972 44.972 44.857 0.115 RESID 38 (G): H 8.365 8.365 7.787 0.578 RESID 39 (D): N 120.800 120.800 118.569 2.231 RESID 39 (D): HA 4.789 4.789 4.794 -0.005 RESID 39 (D): C 177.820 177.820 176.489 1.331 RESID 39 (D): CA 55.340 55.340 54.095 1.245 RESID 39 (D): CB 41.150 41.150 42.167 -1.017 RESID 39 (D): H 8.476 8.476 8.094 0.382 RESID 40 (T): N 111.201 111.201 115.118 -3.917 RESID 40 (T): HA 3.753 3.753 4.116 -0.363 RESID 40 (T): C 175.526 175.526 175.000 0.526 RESID 40 (T): CA 60.300 60.300 63.050 -2.750 RESID 40 (T): CB 71.278 71.278 69.201 2.077 RESID 40 (T): H 8.132 8.132 8.461 -0.329 RESID 41 (V): N 125.014 125.014 120.120 4.894 RESID 41 (V): HA 3.831 3.831 3.194 0.637 RESID 41 (V): C 174.100 174.100 174.871 -0.771 RESID 41 (V): CA 63.988 63.988 63.019 0.969 RESID 41 (V): CB 30.465 30.465 29.274 1.191 RESID 41 (V): H 8.278 8.278 8.301 -0.023 RESID 42 (T): N 121.970 121.970 112.427 9.543 RESID 42 (T): HA 4.603 4.603 4.640 -0.037 RESID 42 (T): C 172.978 172.978 174.698 -1.720 RESID 42 (T): CA 60.166 60.166 59.474 0.692 RESID 42 (T): CB 70.588 70.588 71.529 -0.941 RESID 42 (T): H 7.849 7.849 7.952 -0.103 RESID 43 (L): N 122.979 122.979 125.517 -2.538 RESID 43 (L): HA 5.041 5.041 4.451 0.590 RESID 43 (L): CA 55.072 55.072 54.563 0.509 RESID 43 (L): CB 42.661 42.661 40.708 1.953 RESID 43 (L): H 8.310 8.310 8.496 -0.186 RESID 44 (N): N 124.579 124.579 122.268 2.311 RESID 44 (N): HA 5.135 5.135 4.668 0.467 RESID 44 (N): C 175.736 175.736 176.012 -0.276 RESID 44 (N): CA 50.814 50.814 52.726 -1.912 RESID 44 (N): CB 40.280 40.280 39.424 0.856 RESID 44 (N): H 9.542 9.542 8.082 1.460 RESID 45 (E): N 118.210 118.210 119.319 -1.109 RESID 45 (E): HA 4.088 4.088 4.057 0.031 RESID 45 (E): C 179.010 179.010 178.602 0.408 RESID 45 (E): CA 60.349 60.349 59.608 0.741 RESID 45 (E): CB 28.908 28.908 29.489 -0.581 RESID 45 (E): H 8.752 8.752 8.907 -0.155 RESID 46 (T): N 116.430 116.430 117.428 -0.998 RESID 46 (T): HA 4.114 4.114 3.970 0.144 RESID 46 (T): C 176.994 176.994 176.533 0.461 RESID 46 (T): CA 66.260 66.260 66.884 -0.624 RESID 46 (T): CB 68.270 68.270 68.635 -0.366 RESID 46 (T): H 8.043 8.043 7.896 0.147 RESID 47 (D): N 124.380 124.380 122.452 1.928 RESID 47 (D): HA 4.344 4.344 4.404 -0.060 RESID 47 (D): C 178.914 178.914 178.566 0.348 RESID 47 (D): CA 58.630 58.630 57.572 1.058 RESID 47 (D): CB 42.350 42.350 40.518 1.832 RESID 47 (D): H 8.475 8.475 8.203 0.273 RESID 48 (L): N 116.889 116.889 119.077 -2.188 RESID 48 (L): HA 4.118 4.118 4.115 0.003 RESID 48 (L): C 175.839 175.839 179.158 -3.319 RESID 48 (L): CA 57.432 57.432 57.916 -0.484 RESID 48 (L): CB 41.430 41.430 41.852 -0.423 RESID 48 (L): H 8.082 8.082 8.085 -0.003 RESID 49 (T): N 112.550 112.550 114.586 -2.036 RESID 49 (T): HA 4.310 4.310 4.236 0.075 RESID 49 (T): C 177.306 177.306 176.372 0.934 RESID 49 (T): CA 64.520 64.520 66.116 -1.596 RESID 49 (T): CB 69.525 69.525 68.836 0.689 RESID 49 (T): H 7.743 7.743 7.864 -0.121 RESID 50 (Q): N 121.570 121.570 121.177 0.393 RESID 50 (Q): HA 4.344 4.344 4.177 0.167 RESID 50 (Q): C 178.308 178.308 178.193 0.115 RESID 50 (Q): CA 58.630 58.630 58.735 -0.105 RESID 50 (Q): CB 30.850 30.850 28.749 2.101 RESID 50 (Q): H 8.519 8.519 8.031 0.488 RESID 51 (I): N 120.320 120.320 120.542 -0.222 RESID 51 (I): HA 3.573 3.573 4.061 -0.488 RESID 51 (I): CA 69.155 69.155 64.405 4.750 RESID 51 (I): CB 35.659 35.659 34.560 1.099 RESID 51 (I): H 8.663 8.663 8.575 0.088 RESID 52 (P): HA 4.301 4.301 4.302 -0.001 RESID 52 (P): C 179.686 179.686 178.876 0.810 RESID 52 (P): CA 66.190 66.190 65.688 0.502 RESID 52 (P): CB 31.270 31.270 31.394 -0.124 RESID 53 (K): N 116.520 116.520 118.746 -2.226 RESID 53 (K): HA 4.231 4.231 4.148 0.083 RESID 53 (K): C 179.475 179.475 179.195 0.280 RESID 53 (K): CA 59.017 59.017 59.790 -0.773 RESID 53 (K): CB 31.796 31.796 32.288 -0.492 RESID 53 (K): H 7.016 7.016 7.457 -0.441 RESID 54 (V): N 125.220 125.220 114.682 10.538 RESID 54 (V): HA 3.022 3.022 4.036 -1.014 RESID 54 (V): C 177.692 177.692 177.306 0.386 RESID 54 (V): CA 65.860 65.860 65.330 0.530 RESID 54 (V): CB 30.623 30.623 31.772 -1.149 RESID 54 (V): H 8.068 8.068 8.178 -0.110 RESID 55 (I): N 119.943 119.943 120.882 -0.939 RESID 55 (I): HA 3.641 3.641 4.260 -0.619 RESID 55 (I): C 177.515 177.515 177.851 -0.336 RESID 55 (I): CA 66.896 66.896 64.806 2.090 RESID 55 (I): CB 38.500 38.500 38.553 -0.054 RESID 55 (I): H 7.589 7.589 7.464 0.125 RESID 56 (E): N 118.310 118.310 120.975 -2.665 RESID 56 (E): HA 4.010 4.010 4.020 -0.010 RESID 56 (E): C 178.518 178.518 179.275 -0.757 RESID 56 (E): CA 59.603 59.603 59.902 -0.299 RESID 56 (E): CB 29.776 29.776 29.688 0.088 RESID 56 (E): H 7.794 7.794 8.433 -0.639 RESID 57 (Y): N 120.510 120.510 119.286 1.224 RESID 57 (Y): HA 4.239 4.239 4.316 -0.077 RESID 57 (Y): C 178.919 178.919 177.661 1.258 RESID 57 (Y): CA 61.600 61.600 61.124 0.476 RESID 57 (Y): CB 39.060 39.060 38.259 0.801 RESID 57 (Y): H 8.495 8.495 8.653 -0.158 RESID 58 (C): N 117.760 117.760 118.095 -0.335 RESID 58 (C): HA 4.685 4.685 4.378 0.307 RESID 58 (C): C 177.217 177.217 176.205 1.012 RESID 58 (C): CA 52.020 52.020 61.095 -9.075 RESID 58 (C): CB 31.667 31.667 27.099 4.569 RESID 58 (C): H 8.672 8.672 7.983 0.689 RESID 59 (K): N 120.550 120.550 119.767 0.783 RESID 59 (K): HA 4.008 4.008 4.086 -0.078 RESID 59 (K): C 179.247 179.247 178.352 0.895 RESID 59 (K): CA 59.790 59.790 58.779 1.012 RESID 59 (K): CB 32.800 32.800 31.907 0.893 RESID 59 (K): H 8.481 8.481 8.329 0.152 RESID 60 (K): N 116.830 116.830 118.032 -1.202 RESID 60 (K): HA 4.166 4.166 4.187 -0.021 RESID 60 (K): C 176.432 176.432 177.294 -0.862 RESID 60 (K): CA 57.260 57.260 58.090 -0.830 RESID 60 (K): CB 33.760 33.760 33.026 0.734 RESID 60 (K): H 7.455 7.455 7.977 -0.522 RESID 61 (N): N 117.140 117.140 116.172 0.968 RESID 61 (N): HA 4.686 4.686 5.346 -0.660 RESID 61 (N): CA 51.300 51.300 50.783 0.517 RESID 61 (N): CB 40.208 40.208 38.834 1.375 RESID 61 (N): H 7.368 7.368 7.667 -0.299 RESID 62 (P): HA 4.227 4.227 4.457 -0.230 RESID 62 (P): C 177.511 177.511 177.720 -0.209 RESID 62 (P): CA 65.430 65.430 65.149 0.281 RESID 62 (P): CB 31.800 31.800 32.050 -0.250 RESID 63 (Q): N 114.045 114.045 114.281 -0.236 RESID 63 (Q): HA 4.450 4.450 4.217 0.233 RESID 63 (Q): C 177.766 177.766 176.705 1.061 RESID 63 (Q): CA 56.200 56.200 56.560 -0.360 RESID 63 (Q): CB 28.200 28.200 28.649 -0.449 RESID 63 (Q): H 8.578 8.578 8.352 0.226 RESID 64 (K): N 119.960 119.960 120.480 -0.520 RESID 64 (K): HA 4.452 4.452 4.246 0.206 RESID 64 (K): C 176.151 176.151 175.578 0.573 RESID 64 (K): CA 55.660 55.660 55.718 -0.058 RESID 64 (K): CB 33.500 33.500 33.013 0.487 RESID 64 (K): H 7.628 7.628 7.840 -0.212 RESID 65 (N): N 120.139 120.139 118.382 1.757 RESID 65 (N): HA 4.807 4.807 4.715 0.092 RESID 65 (N): CA 54.070 54.070 52.713 1.357 RESID 65 (N): CB 38.070 38.070 39.377 -1.308 RESID 65 (N): H 8.936 8.936 8.611 0.325 RESID 66 (L): N 129.960 129.960 129.717 0.243 RESID 66 (L): HA 4.165 4.165 3.470 0.695 RESID 66 (L): C 176.948 176.948 177.817 -0.869 RESID 66 (L): CA 59.220 59.220 57.547 1.673 RESID 66 (L): CB 42.830 42.830 41.949 0.881 RESID 66 (L): H 8.939 8.939 8.809 0.130 RESID 67 (Y): N 115.770 115.770 116.125 -0.355 RESID 67 (Y): HA 4.077 4.077 4.290 -0.213 RESID 67 (Y): C 178.731 178.731 178.289 0.442 RESID 67 (Y): CA 61.277 61.277 57.520 3.757 RESID 67 (Y): CB 36.768 36.768 37.217 -0.448 RESID 67 (Y): H 9.409 9.409 7.983 1.426 RESID 68 (T): N 112.470 112.470 116.609 -4.139 RESID 68 (T): HA 4.268 4.268 4.075 0.193 RESID 68 (T): C 176.104 176.104 176.780 -0.676 RESID 68 (T): CA 64.650 64.650 65.942 -1.292 RESID 68 (T): CB 70.268 70.268 68.271 1.997 RESID 68 (T): H 8.076 8.076 8.595 -0.519 RESID 69 (F): N 123.660 123.660 120.645 3.015 RESID 69 (F): HA 2.811 2.811 4.502 -1.691 RESID 69 (F): C 176.290 176.290 177.327 -1.037 RESID 69 (F): CA 61.510 61.510 57.473 4.037 RESID 69 (F): CB 39.610 39.610 37.862 1.748 RESID 69 (F): H 7.969 7.969 8.124 -0.155 RESID 70 (K): N 113.530 113.530 120.788 -7.258 RESID 70 (K): HA 3.757 3.757 4.024 -0.267 RESID 70 (K): C 176.269 176.269 178.486 -2.217 RESID 70 (K): CA 57.840 57.840 57.910 -0.070 RESID 70 (K): CB 32.520 32.520 31.971 0.548 RESID 70 (K): H 6.957 6.957 7.838 -0.881 RESID 71 (N): N 117.360 117.360 115.691 1.669 RESID 71 (N): HA 4.652 4.652 4.566 0.086 RESID 71 (N): C 175.155 175.155 176.174 -1.019 RESID 71 (N): CA 53.273 53.273 54.608 -1.335 RESID 71 (N): CB 38.870 38.870 38.264 0.606 RESID 71 (N): H 7.488 7.488 7.952 -0.464 RESID 72 (Q): N 119.610 119.610 117.381 2.229 RESID 72 (Q): HA 4.202 4.202 4.203 -0.001 RESID 72 (Q): C 179.467 179.467 175.668 3.799 RESID 72 (Q): CA 56.160 56.160 57.060 -0.900 RESID 72 (Q): CB 29.460 29.460 29.011 0.449 RESID 72 (Q): H 7.611 7.611 7.668 -0.057 RESID 73 (A): N 125.130 125.130 122.448 2.682 RESID 73 (A): HA 4.198 4.198 4.302 -0.104 RESID 73 (A): C 177.907 177.907 176.808 1.099 RESID 73 (A): CA 52.761 52.761 51.408 1.353 RESID 73 (A): CB 19.028 19.028 20.238 -1.210 RESID 73 (A): H 8.072 8.072 7.476 0.596 RESID 74 (S): N 115.100 115.100 114.353 0.747 RESID 74 (S): HA 4.344 4.344 4.037 0.307 RESID 74 (S): C 174.562 174.562 174.176 0.386 RESID 74 (S): CA 58.640 58.640 58.513 0.127 RESID 74 (S): CB 63.660 63.660 61.757 1.903 RESID 74 (S): H 8.114 8.114 8.450 -0.336 RESID 75 (N): N 120.950 120.950 119.350 1.600 RESID 75 (N): HA 4.698 4.698 4.478 0.220 RESID 75 (N): C 174.790 174.790 175.989 -1.199 RESID 75 (N): CA 53.340 53.340 55.658 -2.318 RESID 75 (N): CB 38.980 38.980 39.002 -0.022 RESID 75 (N): H 8.283 8.283 8.300 -0.017 RESID 76 (D): N 120.550 120.550 118.445 2.105 RESID 76 (D): HA 4.603 4.603 4.571 0.032 RESID 76 (D): C 175.588 175.588 176.165 -0.577 RESID 76 (D): CA 53.940 53.940 54.450 -0.510 RESID 76 (D): CB 40.510 40.510 41.522 -1.012 RESID 76 (D): H 8.201 8.201 8.697 -0.496 RESID 77 (L): N 123.780 123.780 120.194 3.586 RESID 77 (L): HA 4.600 4.600 4.583 0.017 RESID 77 (L): CA 52.980 52.980 52.107 0.873 RESID 77 (L): CB 41.850 41.850 39.568 2.282 RESID 77 (L): H 8.021 8.021 7.907 0.114 RESID 78 (P): HA 4.417 4.417 4.644 -0.227 RESID 78 (P): C 176.058 176.058 176.564 -0.506 RESID 78 (P): CA 63.260 63.260 61.825 1.435 RESID 78 (P): CB 31.956 31.956 32.948 -0.992 N HA C CA CB H RESID 3 (E): 0.705 0.179 0.425 -0.459 -0.301 0.064 RESID 4 (S): 2.045 0.111 1.640 0.790 1.572 0.483 RESID 5 (A): 0.204 0.052 -0.215 1.483 -0.726 0.363 RESID 6 (K): -3.178 0.973 -0.043 -1.116 0.144 -0.184 RESID 7 (D): 3.002 -0.066 0.876 0.688 1.218 0.213 RESID 8 (M): 0.572 0.131 0.875 -0.335 2.090 0.674 RESID 9 (T): -0.870 0.302 0.781 -0.935 1.970 1.747 RESID 10 (C): -5.271 0.473 0.446 -5.373 6.650 1.024 RESID 11 (Q): 1.732 -0.248 -0.392 0.191 0.556 0.344 RESID 12 (E): -2.421 -0.167 0.847 1.687 1.969 0.166 RESID 13 (F): -2.451 0.025 -1.590 -0.304 -0.122 -0.355 RESID 14 (I): 0.248 -0.105 1.135 -0.336 -0.575 0.105 RESID 15 (D): 1.064 -0.026 -1.542 0.377 -1.664 -0.261 RESID 16 (L): 3.499 -0.259 0.541 -0.109 0.688 -0.114 RESID 17 (N): -0.029 -0.154 ----- 0.858 0.987 -1.134 RESID 18 (P): ----- 0.035 1.371 0.769 0.767 ----- RESID 19 (K): -2.660 -0.104 -1.924 -0.618 2.980 -0.306 RESID 20 (A): -5.256 -0.079 -1.887 -2.266 3.744 0.550 RESID 21 (M): -1.595 -0.279 -0.154 1.475 0.607 -1.330 RESID 22 (T): -0.847 -0.134 ----- 0.980 -1.249 0.965 RESID 23 (P): ----- -0.738 0.079 -0.288 0.017 ----- RESID 24 (V): -2.535 -0.343 -0.023 1.917 0.099 -0.112 RESID 25 (A): 0.046 -0.565 -0.425 0.541 0.377 0.253 RESID 26 (W): -2.226 -0.867 0.969 3.270 -0.763 1.097 RESID 27 (W): -1.574 0.761 -0.213 2.039 0.471 -0.477 RESID 28 (M): 0.177 0.223 0.394 0.318 -2.055 0.008 RESID 29 (L): 0.270 -0.357 1.117 -0.229 0.740 0.390 RESID 30 (H): 0.534 -0.358 0.865 -1.421 -2.265 0.588 RESID 31 (E): 7.898 0.656 0.935 -0.343 -1.721 0.667 RESID 32 (E): -6.952 -0.592 -1.659 0.228 -1.767 0.789 RESID 33 (T): -4.204 0.598 -1.053 -2.719 2.951 -0.221 RESID 34 (V): 4.092 0.167 -2.199 -0.530 0.292 0.871 RESID 35 (Y): 4.449 0.079 ----- 0.825 1.370 -0.184 RESID 36 (K): 1.666 0.228 ----- -1.460 0.492 0.068 RESID 37 (G): -1.779 ----- -0.148 1.341 ----- -1.840 RESID 38 (G): 2.716 ----- 1.498 0.115 ----- 0.578 RESID 39 (D): 2.231 -0.005 1.331 1.245 -1.017 0.382 RESID 40 (T): -3.917 -0.363 0.526 -2.750 2.077 -0.329 RESID 41 (V): 4.894 0.637 -0.771 0.969 1.191 -0.023 RESID 42 (T): 9.543 -0.037 -1.720 0.692 -0.941 -0.103 RESID 43 (L): -2.538 0.590 ----- 0.509 1.953 -0.186 RESID 44 (N): 2.311 0.467 -0.276 -1.912 0.856 1.460 RESID 45 (E): -1.109 0.031 0.408 0.741 -0.581 -0.155 RESID 46 (T): -0.998 0.144 0.461 -0.624 -0.366 0.147 RESID 47 (D): 1.928 -0.060 0.348 1.058 1.832 0.273 RESID 48 (L): -2.188 0.003 -3.319 -0.484 -0.423 -0.003 RESID 49 (T): -2.036 0.075 0.934 -1.596 0.689 -0.121 RESID 50 (Q): 0.393 0.167 0.115 -0.105 2.101 0.488 RESID 51 (I): -0.222 -0.488 ----- 4.750 1.099 0.088 RESID 52 (P): ----- -0.001 0.810 0.502 -0.124 ----- RESID 53 (K): -2.226 0.083 0.280 -0.773 -0.492 -0.441 RESID 54 (V): 10.538 -1.014 0.386 0.530 -1.149 -0.110 RESID 55 (I): -0.939 -0.619 -0.336 2.090 -0.054 0.125 RESID 56 (E): -2.665 -0.010 -0.757 -0.299 0.088 -0.639 RESID 57 (Y): 1.224 -0.077 1.258 0.476 0.801 -0.158 RESID 58 (C): -0.335 0.307 1.012 -9.075 4.569 0.689 RESID 59 (K): 0.783 -0.078 0.895 1.012 0.893 0.152 RESID 60 (K): -1.202 -0.021 -0.862 -0.830 0.734 -0.522 RESID 61 (N): 0.968 -0.660 ----- 0.517 1.375 -0.299 RESID 62 (P): ----- -0.230 -0.209 0.281 -0.250 ----- RESID 63 (Q): -0.236 0.233 1.061 -0.360 -0.449 0.226 RESID 64 (K): -0.520 0.206 0.573 -0.058 0.487 -0.212 RESID 65 (N): 1.757 0.092 ----- 1.357 -1.308 0.325 RESID 66 (L): 0.243 0.695 -0.869 1.673 0.881 0.130 RESID 67 (Y): -0.355 -0.213 0.442 3.757 -0.448 1.426 RESID 68 (T): -4.139 0.193 -0.676 -1.292 1.997 -0.519 RESID 69 (F): 3.015 -1.691 -1.037 4.037 1.748 -0.155 RESID 70 (K): -7.258 -0.267 -2.217 -0.070 0.548 -0.881 RESID 71 (N): 1.669 0.086 -1.019 -1.335 0.606 -0.464 RESID 72 (Q): 2.229 -0.001 3.799 -0.900 0.449 -0.057 RESID 73 (A): 2.682 -0.104 1.099 1.353 -1.210 0.596 RESID 74 (S): 0.747 0.307 0.386 0.127 1.903 -0.336 RESID 75 (N): 1.600 0.220 -1.199 -2.318 -0.022 -0.017 RESID 76 (D): 2.105 0.032 -0.577 -0.510 -1.012 -0.496 RESID 77 (L): 3.586 0.017 ----- 0.873 2.282 0.114 RESID 78 (P): ----- -0.227 -0.506 1.435 -0.992 ----- DATA CS_STAT_INFO N RMS: 3.165 ppm Count: 72 Average Difference: -0.189 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 79 Average Difference: 0.010 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 68 Average Difference: -0.006 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.850 ppm Count: 77 Average Difference: -0.068 +/- 1.860 ppm DATA CS_STAT_INFO CB RMS: 1.598 ppm Count: 75 Average Difference: -0.539 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 72 Average Difference: -0.078 +/- 0.601 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.586 0.854 RESID 2 (N): HA 4.660 4.660 4.584 0.076 RESID 2 (N): C 174.884 174.884 175.284 -0.400 RESID 2 (N): CA 53.730 53.730 53.297 0.433 RESID 2 (N): CB 38.500 38.500 38.346 0.154 RESID 2 (N): H 8.869 8.869 8.404 0.465 RESID 3 (E): N 121.390 121.390 119.637 1.753 RESID 3 (E): HA 4.416 4.416 4.158 0.258 RESID 3 (E): C 175.916 175.916 176.271 -0.355 RESID 3 (E): CA 56.300 56.300 56.807 -0.507 RESID 3 (E): CB 29.810 29.810 29.931 -0.121 RESID 3 (E): H 8.560 8.560 8.573 -0.013 RESID 4 (S): N 118.190 118.190 113.410 4.780 RESID 4 (S): HA 4.716 4.716 4.228 0.488 RESID 4 (S): C 175.686 175.686 175.138 0.548 RESID 4 (S): CA 57.890 57.890 57.532 0.358 RESID 4 (S): CB 65.080 65.080 62.857 2.223 RESID 4 (S): H 8.802 8.802 7.850 0.952 RESID 5 (A): N 128.990 128.990 129.146 -0.156 RESID 5 (A): HA 4.142 4.142 4.122 0.020 RESID 5 (A): C 179.112 179.112 178.996 0.116 RESID 5 (A): CA 55.880 55.880 54.657 1.224 RESID 5 (A): CB 18.110 18.110 19.038 -0.927 RESID 5 (A): H 8.992 8.992 9.009 -0.017 RESID 6 (K): N 114.810 114.810 115.476 -0.666 RESID 6 (K): HA 3.221 3.221 3.102 0.119 RESID 6 (K): C 177.448 177.448 176.898 0.550 RESID 6 (K): CA 57.740 57.740 58.137 -0.397 RESID 6 (K): CB 31.830 31.830 31.908 -0.078 RESID 6 (K): H 7.776 7.776 7.867 -0.091 RESID 7 (D): N 119.190 119.190 116.440 2.750 RESID 7 (D): HA 4.748 4.748 4.824 -0.076 RESID 7 (D): C 176.254 176.254 175.256 0.998 RESID 7 (D): CA 53.800 53.800 52.720 1.080 RESID 7 (D): CB 41.560 41.560 41.628 -0.068 RESID 7 (D): H 7.744 7.744 7.659 0.085 RESID 8 (M): N 122.540 122.540 121.290 1.250 RESID 8 (M): HA 4.502 4.502 4.474 0.028 RESID 8 (M): C 176.932 176.932 175.857 1.075 RESID 8 (M): CA 56.390 56.390 56.486 -0.096 RESID 8 (M): CB 35.300 35.300 33.175 2.125 RESID 8 (M): H 7.925 7.925 7.332 0.593 RESID 9 (T): N 121.410 121.410 121.936 -0.526 RESID 9 (T): HA 4.794 4.794 4.367 0.427 RESID 9 (T): C 176.198 176.198 175.243 0.955 RESID 9 (T): CA 61.960 61.960 62.833 -0.873 RESID 9 (T): CB 72.200 72.200 70.320 1.880 RESID 9 (T): H 9.927 9.927 8.252 1.675 RESID 10 (C): N 121.150 121.150 126.081 -4.931 RESID 10 (C): HA 4.685 4.685 4.273 0.412 RESID 10 (C): C 177.324 177.324 176.907 0.417 RESID 10 (C): CA 56.970 56.970 62.367 -5.397 RESID 10 (C): CB 32.440 32.440 25.792 6.648 RESID 10 (C): H 9.765 9.765 8.813 0.952 RESID 11 (Q): N 121.360 121.360 119.785 1.575 RESID 11 (Q): HA 3.894 3.894 4.113 -0.219 RESID 11 (Q): C 176.902 176.902 177.562 -0.660 RESID 11 (Q): CA 58.680 58.680 58.490 0.190 RESID 11 (Q): CB 28.900 28.900 28.197 0.703 RESID 11 (Q): H 8.583 8.583 8.298 0.285 RESID 12 (E): N 117.090 117.090 119.408 -2.318 RESID 12 (E): HA 3.983 3.983 4.159 -0.176 RESID 12 (E): C 179.763 179.763 178.912 0.851 RESID 12 (E): CA 59.528 59.528 57.767 1.761 RESID 12 (E): CB 31.830 31.830 29.878 1.952 RESID 12 (E): H 7.867 7.867 7.705 0.162 RESID 13 (F): N 119.630 119.630 122.253 -2.623 RESID 13 (F): HA 4.269 4.269 4.258 0.011 RESID 13 (F): C 176.432 176.432 178.043 -1.611 RESID 13 (F): CA 61.150 61.150 61.400 -0.250 RESID 13 (F): CB 39.520 39.520 39.654 -0.134 RESID 13 (F): H 8.182 8.182 8.568 -0.386 RESID 14 (I): N 114.180 114.180 114.013 0.167 RESID 14 (I): HA 3.761 3.761 3.862 -0.101 RESID 14 (I): C 177.089 177.089 175.872 1.217 RESID 14 (I): CA 63.030 63.030 63.264 -0.234 RESID 14 (I): CB 36.740 36.740 37.226 -0.486 RESID 14 (I): H 8.191 8.191 8.056 0.135 RESID 15 (D): N 120.260 120.260 119.256 1.004 RESID 15 (D): HA 4.716 4.716 4.743 -0.027 RESID 15 (D): C 174.697 174.697 176.271 -1.574 RESID 15 (D): CA 54.080 54.080 53.695 0.385 RESID 15 (D): CB 40.810 40.810 42.602 -1.792 RESID 15 (D): H 7.478 7.478 7.729 -0.251 RESID 16 (L): N 122.985 122.985 119.576 3.409 RESID 16 (L): HA 4.067 4.067 4.253 -0.186 RESID 16 (L): C 176.710 176.710 176.213 0.497 RESID 16 (L): CA 55.028 55.028 55.333 -0.305 RESID 16 (L): CB 43.370 43.370 42.578 0.792 RESID 16 (L): H 7.226 7.226 7.325 -0.099 RESID 17 (N): N 119.620 119.620 120.286 -0.666 RESID 17 (N): HA 4.634 4.634 4.808 -0.174 RESID 17 (N): CA 52.048 52.048 51.328 0.720 RESID 17 (N): CB 39.480 39.480 38.476 1.004 RESID 17 (N): H 7.265 7.265 8.375 -1.110 RESID 18 (P): HA 4.137 4.137 4.082 0.055 RESID 18 (P): C 179.247 179.247 178.500 0.747 RESID 18 (P): CA 65.370 65.370 65.263 0.107 RESID 18 (P): CB 32.610 32.610 31.912 0.698 RESID 19 (K): N 116.450 116.450 117.413 -0.963 RESID 19 (K): HA 3.856 3.856 4.060 -0.204 RESID 19 (K): C 176.995 176.995 177.576 -0.581 RESID 19 (K): CA 59.080 59.080 58.485 0.595 RESID 19 (K): CB 34.940 34.940 32.346 2.594 RESID 19 (K): H 8.445 8.445 8.800 -0.355 RESID 20 (A): N 116.170 116.170 119.337 -3.167 RESID 20 (A): HA 4.255 4.255 4.638 -0.383 RESID 20 (A): C 177.511 177.511 176.963 0.548 RESID 20 (A): CA 51.640 51.640 51.504 0.136 RESID 20 (A): CB 21.660 21.660 19.150 2.510 RESID 20 (A): H 8.400 8.400 7.904 0.496 RESID 21 (M): N 117.850 117.850 121.201 -3.351 RESID 21 (M): HA 3.645 3.645 3.940 -0.295 RESID 21 (M): C 177.511 177.511 177.934 -0.423 RESID 21 (M): CA 61.418 61.418 60.196 1.222 RESID 21 (M): CB 33.220 33.220 32.677 0.543 RESID 21 (M): H 7.206 7.206 7.867 -0.661 RESID 22 (T): N 114.690 114.690 114.896 -0.206 RESID 22 (T): HA 4.115 4.115 4.122 -0.007 RESID 22 (T): CA 69.550 69.550 68.062 1.488 RESID 22 (T): CB 65.700 65.700 66.249 -0.549 RESID 22 (T): H 8.695 8.695 8.136 0.559 RESID 23 (P): HA 3.550 3.550 4.382 -0.832 RESID 23 (P): C 178.637 178.637 178.770 -0.133 RESID 23 (P): CA 65.770 65.770 65.785 -0.015 RESID 23 (P): CB 31.182 31.182 31.063 0.119 RESID 24 (V): N 115.820 115.820 119.966 -4.146 RESID 24 (V): HA 3.675 3.675 4.073 -0.398 RESID 24 (V): C 177.464 177.464 177.574 -0.110 RESID 24 (V): CA 67.490 67.490 65.015 2.475 RESID 24 (V): CB 31.970 31.970 31.399 0.571 RESID 24 (V): H 7.441 7.441 7.760 -0.319 RESID 25 (A): N 122.670 122.670 122.333 0.337 RESID 25 (A): HA 3.783 3.783 4.306 -0.523 RESID 25 (A): C 178.497 178.497 178.771 -0.274 RESID 25 (A): CA 55.620 55.620 54.994 0.626 RESID 25 (A): CB 18.852 18.852 18.598 0.254 RESID 25 (A): H 8.805 8.805 8.650 0.155 RESID 26 (W): N 118.270 118.270 120.353 -2.083 RESID 26 (W): HA 3.709 3.709 4.664 -0.955 RESID 26 (W): C 178.309 178.309 176.965 1.344 RESID 26 (W): CA 63.940 63.940 60.091 3.849 RESID 26 (W): CB 29.740 29.740 30.912 -1.172 RESID 26 (W): H 9.181 9.181 7.873 1.308 RESID 27 (W): N 119.740 119.740 122.556 -2.816 RESID 27 (W): HA 4.118 4.118 4.165 -0.047 RESID 27 (W): C 177.511 177.511 177.826 -0.315 RESID 27 (W): CA 60.588 60.588 58.554 2.034 RESID 27 (W): CB 30.021 30.021 29.535 0.486 RESID 27 (W): H 8.527 8.527 9.050 -0.523 RESID 28 (M): N 119.130 119.130 118.499 0.631 RESID 28 (M): HA 3.618 3.618 3.531 0.087 RESID 28 (M): C 177.587 177.587 177.054 0.533 RESID 28 (M): CA 58.540 58.540 57.832 0.708 RESID 28 (M): CB 29.392 29.392 31.517 -2.125 RESID 28 (M): H 7.756 7.756 7.856 -0.100 RESID 29 (L): N 117.820 117.820 117.127 0.693 RESID 29 (L): HA 3.559 3.559 4.036 -0.477 RESID 29 (L): C 179.417 179.417 176.321 3.096 RESID 29 (L): CA 57.043 57.043 55.846 1.197 RESID 29 (L): CB 42.676 42.676 42.819 -0.143 RESID 29 (L): H 7.838 7.838 7.408 0.430 RESID 30 (H): N 113.790 113.790 116.248 -2.458 RESID 30 (H): HA 4.059 4.059 5.108 -1.049 RESID 30 (H): C 176.289 176.289 174.384 1.905 RESID 30 (H): CA 56.030 56.030 54.139 1.891 RESID 30 (H): CB 29.216 29.216 30.257 -1.041 RESID 30 (H): H 7.757 7.757 7.928 -0.171 RESID 31 (E): N 125.870 125.870 124.260 1.610 RESID 31 (E): HA 4.450 4.450 4.291 0.159 RESID 31 (E): C 176.775 176.775 178.256 -1.481 RESID 31 (E): CA 56.160 56.160 56.262 -0.102 RESID 31 (E): CB 28.386 28.386 30.957 -2.571 RESID 31 (E): H 8.916 8.916 7.930 0.986 RESID 32 (E): N 116.185 116.185 119.534 -3.349 RESID 32 (E): HA 3.563 3.563 4.418 -0.855 RESID 32 (E): C 174.994 174.994 176.517 -1.523 RESID 32 (E): CA 58.090 58.090 57.130 0.960 RESID 32 (E): CB 26.783 26.783 27.938 -1.155 RESID 32 (E): H 9.330 9.330 8.539 0.791 RESID 33 (T): N 110.202 110.202 115.831 -5.629 RESID 33 (T): HA 4.696 4.696 4.178 0.518 RESID 33 (T): C 173.529 173.529 175.034 -1.505 RESID 33 (T): CA 60.129 60.129 62.245 -2.115 RESID 33 (T): CB 71.864 71.864 69.534 2.329 RESID 33 (T): H 7.620 7.620 7.557 0.063 RESID 34 (V): N 121.967 121.967 128.021 -6.054 RESID 34 (V): HA 4.139 4.139 4.106 0.033 RESID 34 (V): C 172.579 172.579 175.320 -2.741 RESID 34 (V): CA 63.032 63.032 62.626 0.406 RESID 34 (V): CB 32.594 32.594 32.255 0.340 RESID 34 (V): H 8.308 8.308 8.261 0.047 RESID 35 (Y): N 129.550 129.550 127.564 1.986 RESID 35 (Y): HA 4.562 4.562 4.436 0.126 RESID 35 (Y): CA 58.660 58.660 58.847 -0.187 RESID 35 (Y): CB 39.520 39.520 39.657 -0.137 RESID 35 (Y): H 8.610 8.610 8.583 0.027 RESID 36 (K): N 129.360 129.360 122.687 6.673 RESID 36 (K): HA 4.411 4.411 4.575 -0.164 RESID 36 (K): CA 55.626 55.626 55.592 0.034 RESID 36 (K): CB 32.790 32.790 34.869 -2.079 RESID 36 (K): H 8.509 8.509 8.587 -0.078 RESID 37 (G): N 109.150 109.150 108.298 0.852 RESID 37 (G): C 174.428 174.428 173.886 0.542 RESID 37 (G): CA 46.427 46.427 45.428 0.999 RESID 37 (G): H 6.819 6.819 8.745 -1.926 RESID 38 (G): N 110.780 110.780 106.575 4.205 RESID 38 (G): C 174.108 174.108 172.868 1.240 RESID 38 (G): CA 44.972 44.972 45.663 -0.691 RESID 38 (G): H 8.365 8.365 7.980 0.385 RESID 39 (D): N 120.800 120.800 120.544 0.256 RESID 39 (D): HA 4.789 4.789 4.803 -0.014 RESID 39 (D): C 177.820 177.820 176.241 1.579 RESID 39 (D): CA 55.340 55.340 54.647 0.694 RESID 39 (D): CB 41.150 41.150 41.627 -0.477 RESID 39 (D): H 8.476 8.476 8.592 -0.116 RESID 40 (T): N 111.201 111.201 112.602 -1.401 RESID 40 (T): HA 3.753 3.753 4.201 -0.448 RESID 40 (T): C 175.526 175.526 175.661 -0.135 RESID 40 (T): CA 60.300 60.300 61.324 -1.024 RESID 40 (T): CB 71.278 71.278 67.379 3.899 RESID 40 (T): H 8.132 8.132 8.282 -0.150 RESID 41 (V): N 125.014 125.014 118.699 6.315 RESID 41 (V): HA 3.831 3.831 3.325 0.506 RESID 41 (V): C 174.100 174.100 176.725 -2.625 RESID 41 (V): CA 63.988 63.988 63.447 0.541 RESID 41 (V): CB 30.465 30.465 29.941 0.524 RESID 41 (V): H 8.278 8.278 7.260 1.018 RESID 42 (T): N 121.970 121.970 115.552 6.418 RESID 42 (T): HA 4.603 4.603 3.876 0.727 RESID 42 (T): C 172.978 172.978 174.630 -1.652 RESID 42 (T): CA 60.166 60.166 64.132 -3.966 RESID 42 (T): CB 70.588 70.588 69.323 1.265 RESID 42 (T): H 7.849 7.849 7.774 0.075 RESID 43 (L): N 122.979 122.979 126.480 -3.501 RESID 43 (L): HA 5.041 5.041 4.500 0.541 RESID 43 (L): CA 55.072 55.072 55.264 -0.192 RESID 43 (L): CB 42.661 42.661 41.760 0.901 RESID 43 (L): H 8.310 8.310 8.402 -0.092 RESID 44 (N): N 124.579 124.579 125.738 -1.159 RESID 44 (N): HA 5.135 5.135 5.037 0.099 RESID 44 (N): C 175.736 175.736 175.541 0.195 RESID 44 (N): CA 50.814 50.814 52.075 -1.261 RESID 44 (N): CB 40.280 40.280 40.188 0.092 RESID 44 (N): H 9.542 9.542 9.142 0.400 RESID 45 (E): N 118.210 118.210 118.836 -0.626 RESID 45 (E): HA 4.088 4.088 4.056 0.032 RESID 45 (E): C 179.010 179.010 178.779 0.231 RESID 45 (E): CA 60.349 60.349 60.055 0.294 RESID 45 (E): CB 28.908 28.908 29.436 -0.528 RESID 45 (E): H 8.752 8.752 9.010 -0.258 RESID 46 (T): N 116.430 116.430 115.829 0.601 RESID 46 (T): HA 4.114 4.114 4.036 0.078 RESID 46 (T): C 176.994 176.994 176.063 0.931 RESID 46 (T): CA 66.260 66.260 67.263 -1.003 RESID 46 (T): CB 68.270 68.270 68.384 -0.114 RESID 46 (T): H 8.043 8.043 7.877 0.166 RESID 47 (D): N 124.380 124.380 122.433 1.947 RESID 47 (D): HA 4.344 4.344 4.536 -0.192 RESID 47 (D): C 178.914 178.914 178.311 0.603 RESID 47 (D): CA 58.630 58.630 57.334 1.296 RESID 47 (D): CB 42.350 42.350 40.465 1.885 RESID 47 (D): H 8.475 8.475 7.790 0.685 RESID 48 (L): N 116.889 116.889 119.481 -2.592 RESID 48 (L): HA 4.118 4.118 4.169 -0.051 RESID 48 (L): C 175.839 175.839 179.043 -3.204 RESID 48 (L): CA 57.432 57.432 57.938 -0.506 RESID 48 (L): CB 41.430 41.430 41.683 -0.253 RESID 48 (L): H 8.082 8.082 8.299 -0.217 RESID 49 (T): N 112.550 112.550 115.276 -2.726 RESID 49 (T): HA 4.310 4.310 4.230 0.080 RESID 49 (T): C 177.306 177.306 176.513 0.793 RESID 49 (T): CA 64.520 64.520 65.773 -1.253 RESID 49 (T): CB 69.525 69.525 68.943 0.582 RESID 49 (T): H 7.743 7.743 7.792 -0.049 RESID 50 (Q): N 121.570 121.570 120.841 0.729 RESID 50 (Q): HA 4.344 4.344 4.324 0.020 RESID 50 (Q): C 178.308 178.308 178.345 -0.037 RESID 50 (Q): CA 58.630 58.630 57.400 1.230 RESID 50 (Q): CB 30.850 30.850 28.439 2.411 RESID 50 (Q): H 8.519 8.519 8.005 0.514 RESID 51 (I): N 120.320 120.320 121.722 -1.402 RESID 51 (I): HA 3.573 3.573 4.022 -0.449 RESID 51 (I): CA 69.155 69.155 66.279 2.876 RESID 51 (I): CB 35.659 35.659 35.755 -0.096 RESID 51 (I): H 8.663 8.663 8.856 -0.193 RESID 52 (P): HA 4.301 4.301 4.376 -0.075 RESID 52 (P): C 179.686 179.686 178.777 0.909 RESID 52 (P): CA 66.190 66.190 65.658 0.532 RESID 52 (P): CB 31.270 31.270 31.135 0.135 RESID 53 (K): N 116.520 116.520 118.258 -1.738 RESID 53 (K): HA 4.231 4.231 4.205 0.026 RESID 53 (K): C 179.475 179.475 179.063 0.412 RESID 53 (K): CA 59.017 59.017 58.577 0.440 RESID 53 (K): CB 31.796 31.796 31.881 -0.085 RESID 53 (K): H 7.016 7.016 7.556 -0.540 RESID 54 (V): N 125.220 125.220 115.878 9.342 RESID 54 (V): HA 3.022 3.022 3.994 -0.972 RESID 54 (V): C 177.692 177.692 177.529 0.163 RESID 54 (V): CA 65.860 65.860 65.156 0.704 RESID 54 (V): CB 30.623 30.623 30.866 -0.244 RESID 54 (V): H 8.068 8.068 8.388 -0.320 RESID 55 (I): N 119.943 119.943 121.818 -1.875 RESID 55 (I): HA 3.641 3.641 4.185 -0.544 RESID 55 (I): C 177.515 177.515 177.951 -0.436 RESID 55 (I): CA 66.896 66.896 65.333 1.563 RESID 55 (I): CB 38.500 38.500 38.137 0.363 RESID 55 (I): H 7.589 7.589 7.473 0.116 RESID 56 (E): N 118.310 118.310 120.814 -2.504 RESID 56 (E): HA 4.010 4.010 4.030 -0.020 RESID 56 (E): C 178.518 178.518 179.284 -0.766 RESID 56 (E): CA 59.603 59.603 59.793 -0.190 RESID 56 (E): CB 29.776 29.776 29.657 0.119 RESID 56 (E): H 7.794 7.794 8.568 -0.774 RESID 57 (Y): N 120.510 120.510 119.629 0.881 RESID 57 (Y): HA 4.239 4.239 4.292 -0.053 RESID 57 (Y): C 178.919 178.919 177.804 1.115 RESID 57 (Y): CA 61.600 61.600 59.779 1.821 RESID 57 (Y): CB 39.060 39.060 37.790 1.270 RESID 57 (Y): H 8.495 8.495 8.643 -0.148 RESID 58 (C): N 117.760 117.760 117.789 -0.029 RESID 58 (C): HA 4.685 4.685 4.372 0.313 RESID 58 (C): C 177.217 177.217 176.495 0.722 RESID 58 (C): CA 52.020 52.020 61.472 -9.452 RESID 58 (C): CB 31.667 31.667 27.091 4.576 RESID 58 (C): H 8.672 8.672 7.866 0.806 RESID 59 (K): N 120.550 120.550 120.377 0.173 RESID 59 (K): HA 4.008 4.008 4.145 -0.137 RESID 59 (K): C 179.247 179.247 178.325 0.922 RESID 59 (K): CA 59.790 59.790 58.756 1.034 RESID 59 (K): CB 32.800 32.800 32.163 0.637 RESID 59 (K): H 8.481 8.481 8.438 0.043 RESID 60 (K): N 116.830 116.830 118.042 -1.212 RESID 60 (K): HA 4.166 4.166 4.282 -0.116 RESID 60 (K): C 176.432 176.432 177.558 -1.126 RESID 60 (K): CA 57.260 57.260 57.900 -0.640 RESID 60 (K): CB 33.760 33.760 33.286 0.474 RESID 60 (K): H 7.455 7.455 8.009 -0.554 RESID 61 (N): N 117.140 117.140 118.819 -1.679 RESID 61 (N): HA 4.686 4.686 5.223 -0.537 RESID 61 (N): CA 51.300 51.300 50.774 0.526 RESID 61 (N): CB 40.208 40.208 39.603 0.605 RESID 61 (N): H 7.368 7.368 8.015 -0.647 RESID 62 (P): HA 4.227 4.227 4.485 -0.258 RESID 62 (P): C 177.511 177.511 177.922 -0.411 RESID 62 (P): CA 65.430 65.430 64.807 0.623 RESID 62 (P): CB 31.800 31.800 32.156 -0.356 RESID 63 (Q): N 114.045 114.045 114.971 -0.926 RESID 63 (Q): HA 4.450 4.450 4.237 0.213 RESID 63 (Q): C 177.766 177.766 176.071 1.695 RESID 63 (Q): CA 56.200 56.200 56.711 -0.511 RESID 63 (Q): CB 28.200 28.200 28.758 -0.558 RESID 63 (Q): H 8.578 8.578 8.256 0.322 RESID 64 (K): N 119.960 119.960 120.101 -0.141 RESID 64 (K): HA 4.452 4.452 4.204 0.248 RESID 64 (K): C 176.151 176.151 175.242 0.909 RESID 64 (K): CA 55.660 55.660 55.782 -0.122 RESID 64 (K): CB 33.500 33.500 32.948 0.552 RESID 64 (K): H 7.628 7.628 7.611 0.017 RESID 65 (N): N 120.139 120.139 118.273 1.866 RESID 65 (N): HA 4.807 4.807 4.650 0.157 RESID 65 (N): CA 54.070 54.070 52.468 1.602 RESID 65 (N): CB 38.070 38.070 39.774 -1.704 RESID 65 (N): H 8.936 8.936 8.412 0.524 RESID 66 (L): N 129.960 129.960 127.987 1.973 RESID 66 (L): HA 4.165 4.165 3.505 0.660 RESID 66 (L): C 176.948 176.948 177.598 -0.650 RESID 66 (L): CA 59.220 59.220 57.374 1.846 RESID 66 (L): CB 42.830 42.830 42.032 0.798 RESID 66 (L): H 8.939 8.939 8.581 0.358 RESID 67 (Y): N 115.770 115.770 115.663 0.107 RESID 67 (Y): HA 4.077 4.077 4.288 -0.211 RESID 67 (Y): C 178.731 178.731 177.888 0.843 RESID 67 (Y): CA 61.277 61.277 58.759 2.518 RESID 67 (Y): CB 36.768 36.768 37.747 -0.979 RESID 67 (Y): H 9.409 9.409 8.283 1.126 RESID 68 (T): N 112.470 112.470 116.514 -4.044 RESID 68 (T): HA 4.268 4.268 4.035 0.233 RESID 68 (T): C 176.104 176.104 176.631 -0.527 RESID 68 (T): CA 64.650 64.650 66.083 -1.433 RESID 68 (T): CB 70.268 70.268 68.307 1.961 RESID 68 (T): H 8.076 8.076 8.235 -0.159 RESID 69 (F): N 123.660 123.660 120.448 3.212 RESID 69 (F): HA 2.811 2.811 4.546 -1.735 RESID 69 (F): C 176.290 176.290 176.424 -0.134 RESID 69 (F): CA 61.510 61.510 56.802 4.708 RESID 69 (F): CB 39.610 39.610 37.397 2.213 RESID 69 (F): H 7.969 7.969 7.691 0.278 RESID 70 (K): N 113.530 113.530 119.736 -6.206 RESID 70 (K): HA 3.757 3.757 4.099 -0.342 RESID 70 (K): C 176.269 176.269 178.646 -2.377 RESID 70 (K): CA 57.840 57.840 57.540 0.300 RESID 70 (K): CB 32.520 32.520 32.364 0.156 RESID 70 (K): H 6.957 6.957 7.657 -0.700 RESID 71 (N): N 117.360 117.360 119.342 -1.982 RESID 71 (N): HA 4.652 4.652 4.552 0.100 RESID 71 (N): C 175.155 175.155 177.128 -1.973 RESID 71 (N): CA 53.273 53.273 55.420 -2.147 RESID 71 (N): CB 38.870 38.870 38.049 0.821 RESID 71 (N): H 7.488 7.488 7.967 -0.479 RESID 72 (Q): N 119.610 119.610 118.257 1.353 RESID 72 (Q): HA 4.202 4.202 4.300 -0.098 RESID 72 (Q): C 179.467 179.467 175.965 3.502 RESID 72 (Q): CA 56.160 56.160 56.655 -0.495 RESID 72 (Q): CB 29.460 29.460 29.039 0.421 RESID 72 (Q): H 7.611 7.611 8.318 -0.707 RESID 73 (A): N 125.130 125.130 123.883 1.247 RESID 73 (A): HA 4.198 4.198 4.650 -0.452 RESID 73 (A): C 177.907 177.907 176.050 1.857 RESID 73 (A): CA 52.761 52.761 50.875 1.886 RESID 73 (A): CB 19.028 19.028 19.100 -0.072 RESID 73 (A): H 8.072 8.072 7.389 0.683 RESID 74 (S): N 115.100 115.100 121.275 -6.175 RESID 74 (S): HA 4.344 4.344 4.449 -0.105 RESID 74 (S): C 174.562 174.562 174.462 0.100 RESID 74 (S): CA 58.640 58.640 57.623 1.017 RESID 74 (S): CB 63.660 63.660 62.648 1.012 RESID 74 (S): H 8.114 8.114 8.652 -0.538 RESID 75 (N): N 120.950 120.950 119.376 1.574 RESID 75 (N): HA 4.698 4.698 4.664 0.034 RESID 75 (N): C 174.790 174.790 176.056 -1.266 RESID 75 (N): CA 53.340 53.340 53.378 -0.038 RESID 75 (N): CB 38.980 38.980 38.688 0.292 RESID 75 (N): H 8.283 8.283 7.505 0.778 RESID 76 (D): N 120.550 120.550 119.731 0.819 RESID 76 (D): HA 4.603 4.603 4.737 -0.134 RESID 76 (D): C 175.588 175.588 174.883 0.705 RESID 76 (D): CA 53.940 53.940 54.514 -0.574 RESID 76 (D): CB 40.510 40.510 39.340 1.169 RESID 76 (D): H 8.201 8.201 8.453 -0.252 RESID 77 (L): N 123.780 123.780 113.164 10.616 RESID 77 (L): HA 4.600 4.600 4.597 0.003 RESID 77 (L): CA 52.980 52.980 51.795 1.185 RESID 77 (L): CB 41.850 41.850 43.110 -1.260 RESID 77 (L): H 8.021 8.021 7.358 0.663 RESID 78 (P): HA 4.417 4.417 4.644 -0.227 RESID 78 (P): C 176.058 176.058 176.925 -0.867 RESID 78 (P): CA 63.260 63.260 62.767 0.493 RESID 78 (P): CB 31.956 31.956 32.672 -0.716 N HA C CA CB H RESID 3 (E): 1.753 0.258 -0.355 -0.507 -0.121 -0.013 RESID 4 (S): 4.780 0.488 0.548 0.358 2.223 0.952 RESID 5 (A): -0.156 0.020 0.116 1.224 -0.927 -0.017 RESID 6 (K): -0.666 0.119 0.550 -0.397 -0.078 -0.091 RESID 7 (D): 2.750 -0.076 0.998 1.080 -0.068 0.085 RESID 8 (M): 1.250 0.028 1.075 -0.096 2.125 0.593 RESID 9 (T): -0.526 0.427 0.955 -0.873 1.880 1.675 RESID 10 (C): -4.931 0.412 0.417 -5.397 6.648 0.952 RESID 11 (Q): 1.575 -0.219 -0.660 0.190 0.703 0.285 RESID 12 (E): -2.318 -0.176 0.851 1.761 1.952 0.162 RESID 13 (F): -2.623 0.011 -1.611 -0.250 -0.134 -0.386 RESID 14 (I): 0.167 -0.101 1.217 -0.234 -0.486 0.135 RESID 15 (D): 1.004 -0.027 -1.574 0.385 -1.792 -0.251 RESID 16 (L): 3.409 -0.186 0.497 -0.305 0.792 -0.099 RESID 17 (N): -0.666 -0.174 ----- 0.720 1.004 -1.110 RESID 18 (P): ----- 0.055 0.747 0.107 0.698 ----- RESID 19 (K): -0.963 -0.204 -0.581 0.595 2.594 -0.355 RESID 20 (A): -3.167 -0.383 0.548 0.136 2.510 0.496 RESID 21 (M): -3.351 -0.295 -0.423 1.222 0.543 -0.661 RESID 22 (T): -0.206 -0.007 ----- 1.488 -0.549 0.559 RESID 23 (P): ----- -0.832 -0.133 -0.015 0.119 ----- RESID 24 (V): -4.146 -0.398 -0.110 2.475 0.571 -0.319 RESID 25 (A): 0.337 -0.523 -0.274 0.626 0.254 0.155 RESID 26 (W): -2.083 -0.955 1.344 3.849 -1.172 1.308 RESID 27 (W): -2.816 -0.047 -0.315 2.034 0.486 -0.523 RESID 28 (M): 0.631 0.087 0.533 0.708 -2.125 -0.100 RESID 29 (L): 0.693 -0.477 3.096 1.197 -0.143 0.430 RESID 30 (H): -2.458 -1.049 1.905 1.891 -1.041 -0.171 RESID 31 (E): 1.610 0.159 -1.481 -0.102 -2.571 0.986 RESID 32 (E): -3.349 -0.855 -1.523 0.960 -1.155 0.791 RESID 33 (T): -5.629 0.518 -1.505 -2.115 2.329 0.063 RESID 34 (V): -6.054 0.033 -2.741 0.406 0.340 0.047 RESID 35 (Y): 1.986 0.126 ----- -0.187 -0.137 0.027 RESID 36 (K): 6.673 -0.164 ----- 0.034 -2.079 -0.078 RESID 37 (G): 0.852 ----- 0.542 0.999 ----- -1.926 RESID 38 (G): 4.205 ----- 1.240 -0.691 ----- 0.385 RESID 39 (D): 0.256 -0.014 1.579 0.694 -0.477 -0.116 RESID 40 (T): -1.401 -0.448 -0.135 -1.024 3.899 -0.150 RESID 41 (V): 6.315 0.506 -2.625 0.541 0.524 1.018 RESID 42 (T): 6.418 0.727 -1.652 -3.966 1.265 0.075 RESID 43 (L): -3.501 0.541 ----- -0.192 0.901 -0.092 RESID 44 (N): -1.159 0.099 0.195 -1.261 0.092 0.400 RESID 45 (E): -0.626 0.032 0.231 0.294 -0.528 -0.258 RESID 46 (T): 0.601 0.078 0.931 -1.003 -0.114 0.166 RESID 47 (D): 1.947 -0.192 0.603 1.296 1.885 0.685 RESID 48 (L): -2.592 -0.051 -3.204 -0.506 -0.253 -0.217 RESID 49 (T): -2.726 0.080 0.793 -1.253 0.582 -0.049 RESID 50 (Q): 0.729 0.020 -0.037 1.230 2.411 0.514 RESID 51 (I): -1.402 -0.449 ----- 2.876 -0.096 -0.193 RESID 52 (P): ----- -0.075 0.909 0.532 0.135 ----- RESID 53 (K): -1.738 0.026 0.412 0.440 -0.085 -0.540 RESID 54 (V): 9.342 -0.972 0.163 0.704 -0.244 -0.320 RESID 55 (I): -1.875 -0.544 -0.436 1.563 0.363 0.116 RESID 56 (E): -2.504 -0.020 -0.766 -0.190 0.119 -0.774 RESID 57 (Y): 0.881 -0.053 1.115 1.821 1.270 -0.148 RESID 58 (C): -0.029 0.313 0.722 -9.452 4.576 0.806 RESID 59 (K): 0.173 -0.137 0.922 1.034 0.637 0.043 RESID 60 (K): -1.212 -0.116 -1.126 -0.640 0.474 -0.554 RESID 61 (N): -1.679 -0.537 ----- 0.526 0.605 -0.647 RESID 62 (P): ----- -0.258 -0.411 0.623 -0.356 ----- RESID 63 (Q): -0.926 0.213 1.695 -0.511 -0.558 0.322 RESID 64 (K): -0.141 0.248 0.909 -0.122 0.552 0.017 RESID 65 (N): 1.866 0.157 ----- 1.602 -1.704 0.524 RESID 66 (L): 1.973 0.660 -0.650 1.846 0.798 0.358 RESID 67 (Y): 0.107 -0.211 0.843 2.518 -0.979 1.126 RESID 68 (T): -4.044 0.233 -0.527 -1.433 1.961 -0.159 RESID 69 (F): 3.212 -1.735 -0.134 4.708 2.213 0.278 RESID 70 (K): -6.206 -0.342 -2.377 0.300 0.156 -0.700 RESID 71 (N): -1.982 0.100 -1.973 -2.147 0.821 -0.479 RESID 72 (Q): 1.353 -0.098 3.502 -0.495 0.421 -0.707 RESID 73 (A): 1.247 -0.452 1.857 1.886 -0.072 0.683 RESID 74 (S): -6.175 -0.105 0.100 1.017 1.012 -0.538 RESID 75 (N): 1.574 0.034 -1.266 -0.038 0.292 0.778 RESID 76 (D): 0.819 -0.134 0.705 -0.574 1.169 -0.252 RESID 77 (L): 10.616 0.003 ----- 1.185 -1.260 0.663 RESID 78 (P): ----- -0.227 -0.867 0.493 -0.716 ----- DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 72 Average Difference: 0.056 +/- 3.259 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 79 Average Difference: 0.089 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 68 Average Difference: -0.051 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.836 ppm Count: 77 Average Difference: -0.242 +/- 1.832 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 75 Average Difference: -0.467 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 72 Average Difference: -0.085 +/- 0.590 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 119.789 -1.349 RESID 2 (N): HA 4.660 4.660 5.091 -0.431 RESID 2 (N): C 174.884 174.884 173.700 1.184 RESID 2 (N): CA 53.730 53.730 53.094 0.636 RESID 2 (N): CB 38.500 38.500 40.352 -1.853 RESID 2 (N): H 8.869 8.869 9.097 -0.228 RESID 3 (E): N 121.390 121.390 124.990 -3.600 RESID 3 (E): HA 4.416 4.416 4.481 -0.065 RESID 3 (E): C 175.916 175.916 174.705 1.211 RESID 3 (E): CA 56.300 56.300 55.886 0.414 RESID 3 (E): CB 29.810 29.810 30.147 -0.337 RESID 3 (E): H 8.560 8.560 8.508 0.052 RESID 4 (S): N 118.190 118.190 116.053 2.137 RESID 4 (S): HA 4.716 4.716 4.719 -0.003 RESID 4 (S): C 175.686 175.686 174.504 1.182 RESID 4 (S): CA 57.890 57.890 57.800 0.090 RESID 4 (S): CB 65.080 65.080 63.283 1.797 RESID 4 (S): H 8.802 8.802 8.562 0.240 RESID 5 (A): N 128.990 128.990 126.175 2.815 RESID 5 (A): HA 4.142 4.142 3.959 0.183 RESID 5 (A): C 179.112 179.112 178.587 0.525 RESID 5 (A): CA 55.880 55.880 55.059 0.821 RESID 5 (A): CB 18.110 18.110 18.825 -0.715 RESID 5 (A): H 8.992 8.992 8.099 0.893 RESID 6 (K): N 114.810 114.810 116.166 -1.356 RESID 6 (K): HA 3.221 3.221 2.530 0.691 RESID 6 (K): C 177.448 177.448 176.789 0.659 RESID 6 (K): CA 57.740 57.740 58.151 -0.411 RESID 6 (K): CB 31.830 31.830 32.024 -0.194 RESID 6 (K): H 7.776 7.776 8.164 -0.388 RESID 7 (D): N 119.190 119.190 115.058 4.132 RESID 7 (D): HA 4.748 4.748 4.850 -0.102 RESID 7 (D): C 176.254 176.254 175.038 1.216 RESID 7 (D): CA 53.800 53.800 52.468 1.331 RESID 7 (D): CB 41.560 41.560 41.922 -0.362 RESID 7 (D): H 7.744 7.744 7.584 0.160 RESID 8 (M): N 122.540 122.540 121.367 1.173 RESID 8 (M): HA 4.502 4.502 4.198 0.304 RESID 8 (M): C 176.932 176.932 175.745 1.187 RESID 8 (M): CA 56.390 56.390 56.701 -0.311 RESID 8 (M): CB 35.300 35.300 33.020 2.280 RESID 8 (M): H 7.925 7.925 7.516 0.409 RESID 9 (T): N 121.410 121.410 122.109 -0.699 RESID 9 (T): HA 4.794 4.794 4.367 0.427 RESID 9 (T): C 176.198 176.198 175.310 0.888 RESID 9 (T): CA 61.960 61.960 62.782 -0.822 RESID 9 (T): CB 72.200 72.200 69.995 2.205 RESID 9 (T): H 9.927 9.927 8.381 1.546 RESID 10 (C): N 121.150 121.150 126.294 -5.144 RESID 10 (C): HA 4.685 4.685 4.319 0.366 RESID 10 (C): C 177.324 177.324 177.128 0.196 RESID 10 (C): CA 56.970 56.970 61.919 -4.949 RESID 10 (C): CB 32.440 32.440 25.742 6.698 RESID 10 (C): H 9.765 9.765 8.949 0.816 RESID 11 (Q): N 121.360 121.360 119.441 1.919 RESID 11 (Q): HA 3.894 3.894 4.104 -0.210 RESID 11 (Q): C 176.902 176.902 177.471 -0.569 RESID 11 (Q): CA 58.680 58.680 58.654 0.026 RESID 11 (Q): CB 28.900 28.900 28.232 0.668 RESID 11 (Q): H 8.583 8.583 8.073 0.510 RESID 12 (E): N 117.090 117.090 118.548 -1.458 RESID 12 (E): HA 3.983 3.983 4.108 -0.125 RESID 12 (E): C 179.763 179.763 178.454 1.309 RESID 12 (E): CA 59.528 59.528 58.379 1.149 RESID 12 (E): CB 31.830 31.830 29.760 2.070 RESID 12 (E): H 7.867 7.867 7.663 0.204 RESID 13 (F): N 119.630 119.630 120.633 -1.003 RESID 13 (F): HA 4.269 4.269 4.221 0.048 RESID 13 (F): C 176.432 176.432 178.263 -1.831 RESID 13 (F): CA 61.150 61.150 61.251 -0.101 RESID 13 (F): CB 39.520 39.520 39.515 0.005 RESID 13 (F): H 8.182 8.182 8.479 -0.297 RESID 14 (I): N 114.180 114.180 114.001 0.179 RESID 14 (I): HA 3.761 3.761 3.768 -0.007 RESID 14 (I): C 177.089 177.089 175.738 1.351 RESID 14 (I): CA 63.030 63.030 62.943 0.087 RESID 14 (I): CB 36.740 36.740 37.006 -0.266 RESID 14 (I): H 8.191 8.191 8.019 0.172 RESID 15 (D): N 120.260 120.260 119.629 0.631 RESID 15 (D): HA 4.716 4.716 4.634 0.082 RESID 15 (D): C 174.697 174.697 176.654 -1.957 RESID 15 (D): CA 54.080 54.080 53.728 0.352 RESID 15 (D): CB 40.810 40.810 42.915 -2.105 RESID 15 (D): H 7.478 7.478 7.492 -0.014 RESID 16 (L): N 122.985 122.985 119.666 3.319 RESID 16 (L): HA 4.067 4.067 4.235 -0.168 RESID 16 (L): C 176.710 176.710 175.818 0.892 RESID 16 (L): CA 55.028 55.028 55.214 -0.186 RESID 16 (L): CB 43.370 43.370 42.632 0.738 RESID 16 (L): H 7.226 7.226 7.342 -0.116 RESID 17 (N): N 119.620 119.620 119.184 0.436 RESID 17 (N): HA 4.634 4.634 4.794 -0.160 RESID 17 (N): CA 52.048 52.048 51.085 0.963 RESID 17 (N): CB 39.480 39.480 38.546 0.934 RESID 17 (N): H 7.265 7.265 8.385 -1.120 RESID 18 (P): HA 4.137 4.137 4.153 -0.016 RESID 18 (P): C 179.247 179.247 177.732 1.515 RESID 18 (P): CA 65.370 65.370 64.454 0.916 RESID 18 (P): CB 32.610 32.610 31.841 0.769 RESID 19 (K): N 116.450 116.450 118.921 -2.471 RESID 19 (K): HA 3.856 3.856 4.019 -0.163 RESID 19 (K): C 176.995 176.995 178.810 -1.815 RESID 19 (K): CA 59.080 59.080 59.498 -0.418 RESID 19 (K): CB 34.940 34.940 32.037 2.903 RESID 19 (K): H 8.445 8.445 8.848 -0.403 RESID 20 (A): N 116.170 116.170 121.115 -4.945 RESID 20 (A): HA 4.255 4.255 4.440 -0.185 RESID 20 (A): C 177.511 177.511 179.385 -1.874 RESID 20 (A): CA 51.640 51.640 53.572 -1.932 RESID 20 (A): CB 21.660 21.660 17.999 3.661 RESID 20 (A): H 8.400 8.400 7.741 0.659 RESID 21 (M): N 117.850 117.850 118.700 -0.850 RESID 21 (M): HA 3.645 3.645 4.083 -0.438 RESID 21 (M): C 177.511 177.511 177.992 -0.481 RESID 21 (M): CA 61.418 61.418 59.907 1.511 RESID 21 (M): CB 33.220 33.220 32.566 0.655 RESID 21 (M): H 7.206 7.206 8.152 -0.946 RESID 22 (T): N 114.690 114.690 115.157 -0.467 RESID 22 (T): HA 4.115 4.115 4.354 -0.239 RESID 22 (T): CA 69.550 69.550 68.730 0.820 RESID 22 (T): CB 65.700 65.700 66.400 -0.700 RESID 22 (T): H 8.695 8.695 7.868 0.827 RESID 23 (P): HA 3.550 3.550 4.261 -0.711 RESID 23 (P): C 178.637 178.637 178.737 -0.100 RESID 23 (P): CA 65.770 65.770 65.993 -0.223 RESID 23 (P): CB 31.182 31.182 31.216 -0.034 RESID 24 (V): N 115.820 115.820 118.739 -2.919 RESID 24 (V): HA 3.675 3.675 3.977 -0.302 RESID 24 (V): C 177.464 177.464 177.167 0.297 RESID 24 (V): CA 67.490 67.490 65.484 2.006 RESID 24 (V): CB 31.970 31.970 31.887 0.083 RESID 24 (V): H 7.441 7.441 7.503 -0.062 RESID 25 (A): N 122.670 122.670 122.289 0.381 RESID 25 (A): HA 3.783 3.783 4.114 -0.331 RESID 25 (A): C 178.497 178.497 179.306 -0.809 RESID 25 (A): CA 55.620 55.620 55.160 0.460 RESID 25 (A): CB 18.852 18.852 18.470 0.382 RESID 25 (A): H 8.805 8.805 8.495 0.310 RESID 26 (W): N 118.270 118.270 120.949 -2.679 RESID 26 (W): HA 3.709 3.709 4.601 -0.892 RESID 26 (W): C 178.309 178.309 177.471 0.838 RESID 26 (W): CA 63.940 63.940 60.490 3.450 RESID 26 (W): CB 29.740 29.740 30.305 -0.565 RESID 26 (W): H 9.181 9.181 8.067 1.114 RESID 27 (W): N 119.740 119.740 121.444 -1.704 RESID 27 (W): HA 4.118 4.118 3.745 0.373 RESID 27 (W): C 177.511 177.511 178.384 -0.873 RESID 27 (W): CA 60.588 60.588 58.680 1.908 RESID 27 (W): CB 30.021 30.021 29.658 0.363 RESID 27 (W): H 8.527 8.527 8.969 -0.442 RESID 28 (M): N 119.130 119.130 118.842 0.288 RESID 28 (M): HA 3.618 3.618 3.715 -0.097 RESID 28 (M): C 177.587 177.587 178.205 -0.618 RESID 28 (M): CA 58.540 58.540 58.405 0.135 RESID 28 (M): CB 29.392 29.392 31.423 -2.031 RESID 28 (M): H 7.756 7.756 7.885 -0.129 RESID 29 (L): N 117.820 117.820 116.221 1.599 RESID 29 (L): HA 3.559 3.559 3.938 -0.379 RESID 29 (L): C 179.417 179.417 176.815 2.602 RESID 29 (L): CA 57.043 57.043 56.389 0.654 RESID 29 (L): CB 42.676 42.676 41.153 1.523 RESID 29 (L): H 7.838 7.838 7.453 0.385 RESID 30 (H): N 113.790 113.790 113.364 0.426 RESID 30 (H): HA 4.059 4.059 4.542 -0.483 RESID 30 (H): C 176.289 176.289 175.905 0.384 RESID 30 (H): CA 56.030 56.030 56.115 -0.085 RESID 30 (H): CB 29.216 29.216 31.709 -2.493 RESID 30 (H): H 7.757 7.757 7.196 0.561 RESID 31 (E): N 125.870 125.870 118.444 7.426 RESID 31 (E): HA 4.450 4.450 3.749 0.701 RESID 31 (E): C 176.775 176.775 175.188 1.587 RESID 31 (E): CA 56.160 56.160 57.785 -1.625 RESID 31 (E): CB 28.386 28.386 28.875 -0.489 RESID 31 (E): H 8.916 8.916 7.961 0.955 RESID 32 (E): N 116.185 116.185 116.315 -0.130 RESID 32 (E): HA 3.563 3.563 4.069 -0.506 RESID 32 (E): C 174.994 174.994 176.392 -1.398 RESID 32 (E): CA 58.090 58.090 57.578 0.512 RESID 32 (E): CB 26.783 26.783 28.685 -1.902 RESID 32 (E): H 9.330 9.330 8.151 1.179 RESID 33 (T): N 110.202 110.202 113.950 -3.748 RESID 33 (T): HA 4.696 4.696 4.074 0.622 RESID 33 (T): C 173.529 173.529 174.587 -1.058 RESID 33 (T): CA 60.129 60.129 64.217 -4.088 RESID 33 (T): CB 71.864 71.864 69.193 2.671 RESID 33 (T): H 7.620 7.620 7.931 -0.311 RESID 34 (V): N 121.967 121.967 118.998 2.969 RESID 34 (V): HA 4.139 4.139 3.803 0.336 RESID 34 (V): C 172.579 172.579 174.181 -1.602 RESID 34 (V): CA 63.032 63.032 62.826 0.206 RESID 34 (V): CB 32.594 32.594 32.503 0.091 RESID 34 (V): H 8.308 8.308 7.789 0.519 RESID 35 (Y): N 129.550 129.550 123.637 5.913 RESID 35 (Y): HA 4.562 4.562 4.688 -0.126 RESID 35 (Y): CA 58.660 58.660 58.682 -0.022 RESID 35 (Y): CB 39.520 39.520 38.926 0.594 RESID 35 (Y): H 8.610 8.610 8.476 0.134 RESID 36 (K): N 129.360 129.360 124.971 4.389 RESID 36 (K): HA 4.411 4.411 4.525 -0.114 RESID 36 (K): CA 55.626 55.626 55.527 0.099 RESID 36 (K): CB 32.790 32.790 35.472 -2.682 RESID 36 (K): H 8.509 8.509 8.111 0.398 RESID 37 (G): N 109.150 109.150 112.814 -3.664 RESID 37 (G): C 174.428 174.428 174.620 -0.192 RESID 37 (G): CA 46.427 46.427 45.542 0.885 RESID 37 (G): H 6.819 6.819 8.703 -1.884 RESID 38 (G): N 110.780 110.780 110.218 0.562 RESID 38 (G): C 174.108 174.108 173.182 0.926 RESID 38 (G): CA 44.972 44.972 45.102 -0.130 RESID 38 (G): H 8.365 8.365 7.955 0.410 RESID 39 (D): N 120.800 120.800 117.684 3.116 RESID 39 (D): HA 4.789 4.789 4.826 -0.037 RESID 39 (D): C 177.820 177.820 176.645 1.175 RESID 39 (D): CA 55.340 55.340 54.703 0.637 RESID 39 (D): CB 41.150 41.150 41.079 0.071 RESID 39 (D): H 8.476 8.476 8.482 -0.006 RESID 40 (T): N 111.201 111.201 114.050 -2.849 RESID 40 (T): HA 3.753 3.753 4.015 -0.262 RESID 40 (T): C 175.526 175.526 176.333 -0.807 RESID 40 (T): CA 60.300 60.300 63.325 -3.025 RESID 40 (T): CB 71.278 71.278 68.927 2.351 RESID 40 (T): H 8.132 8.132 8.163 -0.031 RESID 41 (V): N 125.014 125.014 115.030 9.984 RESID 41 (V): HA 3.831 3.831 2.865 0.966 RESID 41 (V): C 174.100 174.100 175.689 -1.589 RESID 41 (V): CA 63.988 63.988 63.245 0.743 RESID 41 (V): CB 30.465 30.465 29.901 0.564 RESID 41 (V): H 8.278 8.278 7.342 0.936 RESID 42 (T): N 121.970 121.970 112.335 9.635 RESID 42 (T): HA 4.603 4.603 4.040 0.563 RESID 42 (T): C 172.978 172.978 175.616 -2.638 RESID 42 (T): CA 60.166 60.166 63.562 -3.396 RESID 42 (T): CB 70.588 70.588 69.371 1.217 RESID 42 (T): H 7.849 7.849 7.488 0.361 RESID 43 (L): N 122.979 122.979 125.799 -2.820 RESID 43 (L): HA 5.041 5.041 4.434 0.607 RESID 43 (L): CA 55.072 55.072 54.596 0.476 RESID 43 (L): CB 42.661 42.661 40.347 2.314 RESID 43 (L): H 8.310 8.310 8.438 -0.128 RESID 44 (N): N 124.579 124.579 119.818 4.761 RESID 44 (N): HA 5.135 5.135 4.723 0.412 RESID 44 (N): C 175.736 175.736 176.258 -0.522 RESID 44 (N): CA 50.814 50.814 52.488 -1.674 RESID 44 (N): CB 40.280 40.280 39.450 0.830 RESID 44 (N): H 9.542 9.542 8.150 1.392 RESID 45 (E): N 118.210 118.210 119.220 -1.010 RESID 45 (E): HA 4.088 4.088 4.092 -0.004 RESID 45 (E): C 179.010 179.010 178.189 0.821 RESID 45 (E): CA 60.349 60.349 59.915 0.434 RESID 45 (E): CB 28.908 28.908 29.234 -0.326 RESID 45 (E): H 8.752 8.752 8.972 -0.220 RESID 46 (T): N 116.430 116.430 116.514 -0.084 RESID 46 (T): HA 4.114 4.114 4.057 0.057 RESID 46 (T): C 176.994 176.994 176.191 0.803 RESID 46 (T): CA 66.260 66.260 67.112 -0.852 RESID 46 (T): CB 68.270 68.270 68.386 -0.116 RESID 46 (T): H 8.043 8.043 7.799 0.244 RESID 47 (D): N 124.380 124.380 122.838 1.542 RESID 47 (D): HA 4.344 4.344 4.416 -0.072 RESID 47 (D): C 178.914 178.914 178.728 0.186 RESID 47 (D): CA 58.630 58.630 57.948 0.682 RESID 47 (D): CB 42.350 42.350 40.728 1.622 RESID 47 (D): H 8.475 8.475 8.401 0.074 RESID 48 (L): N 116.889 116.889 119.135 -2.246 RESID 48 (L): HA 4.118 4.118 4.128 -0.010 RESID 48 (L): C 175.839 175.839 179.297 -3.458 RESID 48 (L): CA 57.432 57.432 57.969 -0.537 RESID 48 (L): CB 41.430 41.430 41.874 -0.444 RESID 48 (L): H 8.082 8.082 8.440 -0.358 RESID 49 (T): N 112.550 112.550 115.050 -2.500 RESID 49 (T): HA 4.310 4.310 4.171 0.139 RESID 49 (T): C 177.306 177.306 176.571 0.735 RESID 49 (T): CA 64.520 64.520 65.933 -1.413 RESID 49 (T): CB 69.525 69.525 68.866 0.659 RESID 49 (T): H 7.743 7.743 8.008 -0.265 RESID 50 (Q): N 121.570 121.570 120.432 1.138 RESID 50 (Q): HA 4.344 4.344 4.283 0.061 RESID 50 (Q): C 178.308 178.308 178.397 -0.089 RESID 50 (Q): CA 58.630 58.630 57.549 1.081 RESID 50 (Q): CB 30.850 30.850 28.356 2.494 RESID 50 (Q): H 8.519 8.519 7.866 0.653 RESID 51 (I): N 120.320 120.320 121.037 -0.717 RESID 51 (I): HA 3.573 3.573 4.028 -0.455 RESID 51 (I): CA 69.155 69.155 64.659 4.496 RESID 51 (I): CB 35.659 35.659 34.383 1.276 RESID 51 (I): H 8.663 8.663 8.740 -0.077 RESID 52 (P): HA 4.301 4.301 4.378 -0.077 RESID 52 (P): C 179.686 179.686 178.915 0.771 RESID 52 (P): CA 66.190 66.190 65.684 0.506 RESID 52 (P): CB 31.270 31.270 31.138 0.132 RESID 53 (K): N 116.520 116.520 118.132 -1.612 RESID 53 (K): HA 4.231 4.231 4.186 0.045 RESID 53 (K): C 179.475 179.475 179.063 0.412 RESID 53 (K): CA 59.017 59.017 58.551 0.466 RESID 53 (K): CB 31.796 31.796 31.832 -0.036 RESID 53 (K): H 7.016 7.016 7.536 -0.520 RESID 54 (V): N 125.220 125.220 115.975 9.245 RESID 54 (V): HA 3.022 3.022 3.934 -0.912 RESID 54 (V): C 177.692 177.692 177.602 0.090 RESID 54 (V): CA 65.860 65.860 65.163 0.697 RESID 54 (V): CB 30.623 30.623 30.770 -0.147 RESID 54 (V): H 8.068 8.068 8.298 -0.230 RESID 55 (I): N 119.943 119.943 121.984 -2.041 RESID 55 (I): HA 3.641 3.641 4.067 -0.426 RESID 55 (I): C 177.515 177.515 177.949 -0.434 RESID 55 (I): CA 66.896 66.896 65.534 1.362 RESID 55 (I): CB 38.500 38.500 38.000 0.500 RESID 55 (I): H 7.589 7.589 7.349 0.240 RESID 56 (E): N 118.310 118.310 120.736 -2.426 RESID 56 (E): HA 4.010 4.010 4.035 -0.025 RESID 56 (E): C 178.518 178.518 179.249 -0.731 RESID 56 (E): CA 59.603 59.603 59.794 -0.191 RESID 56 (E): CB 29.776 29.776 29.656 0.120 RESID 56 (E): H 7.794 7.794 8.528 -0.734 RESID 57 (Y): N 120.510 120.510 119.675 0.835 RESID 57 (Y): HA 4.239 4.239 4.285 -0.046 RESID 57 (Y): C 178.919 178.919 177.894 1.025 RESID 57 (Y): CA 61.600 61.600 59.883 1.717 RESID 57 (Y): CB 39.060 39.060 37.762 1.298 RESID 57 (Y): H 8.495 8.495 8.603 -0.108 RESID 58 (C): N 117.760 117.760 117.775 -0.015 RESID 58 (C): HA 4.685 4.685 4.350 0.335 RESID 58 (C): C 177.217 177.217 176.551 0.666 RESID 58 (C): CA 52.020 52.020 61.588 -9.568 RESID 58 (C): CB 31.667 31.667 27.177 4.489 RESID 58 (C): H 8.672 8.672 7.806 0.866 RESID 59 (K): N 120.550 120.550 120.295 0.255 RESID 59 (K): HA 4.008 4.008 4.146 -0.138 RESID 59 (K): C 179.247 179.247 178.373 0.874 RESID 59 (K): CA 59.790 59.790 58.741 1.049 RESID 59 (K): CB 32.800 32.800 32.175 0.625 RESID 59 (K): H 8.481 8.481 8.339 0.142 RESID 60 (K): N 116.830 116.830 118.399 -1.569 RESID 60 (K): HA 4.166 4.166 4.254 -0.088 RESID 60 (K): C 176.432 176.432 177.536 -1.104 RESID 60 (K): CA 57.260 57.260 58.052 -0.792 RESID 60 (K): CB 33.760 33.760 33.259 0.501 RESID 60 (K): H 7.455 7.455 8.196 -0.741 RESID 61 (N): N 117.140 117.140 119.158 -2.018 RESID 61 (N): HA 4.686 4.686 5.450 -0.764 RESID 61 (N): CA 51.300 51.300 50.984 0.316 RESID 61 (N): CB 40.208 40.208 39.732 0.476 RESID 61 (N): H 7.368 7.368 7.953 -0.585 RESID 62 (P): HA 4.227 4.227 4.433 -0.206 RESID 62 (P): C 177.511 177.511 177.681 -0.170 RESID 62 (P): CA 65.430 65.430 64.896 0.534 RESID 62 (P): CB 31.800 31.800 32.203 -0.403 RESID 63 (Q): N 114.045 114.045 113.656 0.389 RESID 63 (Q): HA 4.450 4.450 4.165 0.285 RESID 63 (Q): C 177.766 177.766 176.424 1.342 RESID 63 (Q): CA 56.200 56.200 57.273 -1.073 RESID 63 (Q): CB 28.200 28.200 28.189 0.011 RESID 63 (Q): H 8.578 8.578 8.383 0.195 RESID 64 (K): N 119.960 119.960 120.211 -0.251 RESID 64 (K): HA 4.452 4.452 4.155 0.297 RESID 64 (K): C 176.151 176.151 175.788 0.363 RESID 64 (K): CA 55.660 55.660 55.369 0.291 RESID 64 (K): CB 33.500 33.500 32.911 0.589 RESID 64 (K): H 7.628 7.628 7.650 -0.022 RESID 65 (N): N 120.139 120.139 118.242 1.897 RESID 65 (N): HA 4.807 4.807 4.540 0.267 RESID 65 (N): CA 54.070 54.070 52.947 1.123 RESID 65 (N): CB 38.070 38.070 39.387 -1.317 RESID 65 (N): H 8.936 8.936 8.232 0.704 RESID 66 (L): N 129.960 129.960 125.681 4.279 RESID 66 (L): HA 4.165 4.165 3.500 0.665 RESID 66 (L): C 176.948 176.948 177.709 -0.761 RESID 66 (L): CA 59.220 59.220 56.960 2.260 RESID 66 (L): CB 42.830 42.830 42.020 0.810 RESID 66 (L): H 8.939 8.939 8.524 0.415 RESID 67 (Y): N 115.770 115.770 117.228 -1.458 RESID 67 (Y): HA 4.077 4.077 4.267 -0.190 RESID 67 (Y): C 178.731 178.731 178.090 0.641 RESID 67 (Y): CA 61.277 61.277 59.894 1.383 RESID 67 (Y): CB 36.768 36.768 38.271 -1.503 RESID 67 (Y): H 9.409 9.409 8.291 1.118 RESID 68 (T): N 112.470 112.470 116.248 -3.778 RESID 68 (T): HA 4.268 4.268 4.136 0.132 RESID 68 (T): C 176.104 176.104 176.609 -0.505 RESID 68 (T): CA 64.650 64.650 64.543 0.107 RESID 68 (T): CB 70.268 70.268 68.281 1.987 RESID 68 (T): H 8.076 8.076 8.229 -0.153 RESID 69 (F): N 123.660 123.660 119.542 4.118 RESID 69 (F): HA 2.811 2.811 4.453 -1.642 RESID 69 (F): C 176.290 176.290 176.635 -0.345 RESID 69 (F): CA 61.510 61.510 57.401 4.109 RESID 69 (F): CB 39.610 39.610 37.699 1.911 RESID 69 (F): H 7.969 7.969 7.668 0.301 RESID 70 (K): N 113.530 113.530 119.304 -5.774 RESID 70 (K): HA 3.757 3.757 4.140 -0.383 RESID 70 (K): C 176.269 176.269 178.729 -2.460 RESID 70 (K): CA 57.840 57.840 57.523 0.317 RESID 70 (K): CB 32.520 32.520 32.514 0.006 RESID 70 (K): H 6.957 6.957 7.918 -0.961 RESID 71 (N): N 117.360 117.360 119.183 -1.823 RESID 71 (N): HA 4.652 4.652 4.559 0.093 RESID 71 (N): C 175.155 175.155 177.038 -1.883 RESID 71 (N): CA 53.273 53.273 55.524 -2.251 RESID 71 (N): CB 38.870 38.870 38.213 0.657 RESID 71 (N): H 7.488 7.488 8.175 -0.687 RESID 72 (Q): N 119.610 119.610 118.259 1.351 RESID 72 (Q): HA 4.202 4.202 4.287 -0.085 RESID 72 (Q): C 179.467 179.467 175.906 3.561 RESID 72 (Q): CA 56.160 56.160 56.656 -0.496 RESID 72 (Q): CB 29.460 29.460 28.996 0.464 RESID 72 (Q): H 7.611 7.611 8.252 -0.641 RESID 73 (A): N 125.130 125.130 123.863 1.267 RESID 73 (A): HA 4.198 4.198 4.552 -0.354 RESID 73 (A): C 177.907 177.907 176.130 1.777 RESID 73 (A): CA 52.761 52.761 50.756 2.005 RESID 73 (A): CB 19.028 19.028 19.185 -0.157 RESID 73 (A): H 8.072 8.072 7.376 0.696 RESID 74 (S): N 115.100 115.100 120.671 -5.571 RESID 74 (S): HA 4.344 4.344 4.309 0.035 RESID 74 (S): C 174.562 174.562 174.046 0.516 RESID 74 (S): CA 58.640 58.640 58.452 0.188 RESID 74 (S): CB 63.660 63.660 63.211 0.449 RESID 74 (S): H 8.114 8.114 8.490 -0.376 RESID 75 (N): N 120.950 120.950 123.651 -2.701 RESID 75 (N): HA 4.698 4.698 4.655 0.043 RESID 75 (N): C 174.790 174.790 175.662 -0.872 RESID 75 (N): CA 53.340 53.340 52.842 0.498 RESID 75 (N): CB 38.980 38.980 39.822 -0.842 RESID 75 (N): H 8.283 8.283 8.098 0.185 RESID 76 (D): N 120.550 120.550 120.689 -0.139 RESID 76 (D): HA 4.603 4.603 4.604 -0.001 RESID 76 (D): C 175.588 175.588 174.695 0.893 RESID 76 (D): CA 53.940 53.940 54.590 -0.651 RESID 76 (D): CB 40.510 40.510 39.346 1.164 RESID 76 (D): H 8.201 8.201 8.711 -0.510 RESID 77 (L): N 123.780 123.780 116.624 7.156 RESID 77 (L): HA 4.600 4.600 4.796 -0.196 RESID 77 (L): CA 52.980 52.980 51.663 1.317 RESID 77 (L): CB 41.850 41.850 41.458 0.392 RESID 77 (L): H 8.021 8.021 7.703 0.318 RESID 78 (P): HA 4.417 4.417 4.597 -0.180 RESID 78 (P): C 176.058 176.058 176.428 -0.370 RESID 78 (P): CA 63.260 63.260 62.543 0.717 RESID 78 (P): CB 31.956 31.956 32.474 -0.518 N HA C CA CB H RESID 3 (E): -3.600 -0.065 1.211 0.414 -0.337 0.052 RESID 4 (S): 2.137 -0.003 1.182 0.090 1.797 0.240 RESID 5 (A): 2.815 0.183 0.525 0.821 -0.715 0.893 RESID 6 (K): -1.356 0.691 0.659 -0.411 -0.194 -0.388 RESID 7 (D): 4.132 -0.102 1.216 1.331 -0.362 0.160 RESID 8 (M): 1.173 0.304 1.187 -0.311 2.280 0.409 RESID 9 (T): -0.699 0.427 0.888 -0.822 2.205 1.546 RESID 10 (C): -5.144 0.366 0.196 -4.949 6.698 0.816 RESID 11 (Q): 1.919 -0.210 -0.569 0.026 0.668 0.510 RESID 12 (E): -1.458 -0.125 1.309 1.149 2.070 0.204 RESID 13 (F): -1.003 0.048 -1.831 -0.101 0.005 -0.297 RESID 14 (I): 0.179 -0.007 1.351 0.087 -0.266 0.172 RESID 15 (D): 0.631 0.082 -1.957 0.352 -2.105 -0.014 RESID 16 (L): 3.319 -0.168 0.892 -0.186 0.738 -0.116 RESID 17 (N): 0.436 -0.160 ----- 0.963 0.934 -1.120 RESID 18 (P): ----- -0.016 1.515 0.916 0.769 ----- RESID 19 (K): -2.471 -0.163 -1.815 -0.418 2.903 -0.403 RESID 20 (A): -4.945 -0.185 -1.874 -1.932 3.661 0.659 RESID 21 (M): -0.850 -0.438 -0.481 1.511 0.655 -0.946 RESID 22 (T): -0.467 -0.239 ----- 0.820 -0.700 0.827 RESID 23 (P): ----- -0.711 -0.100 -0.223 -0.034 ----- RESID 24 (V): -2.919 -0.302 0.297 2.006 0.083 -0.062 RESID 25 (A): 0.381 -0.331 -0.809 0.460 0.382 0.310 RESID 26 (W): -2.679 -0.892 0.838 3.450 -0.565 1.114 RESID 27 (W): -1.704 0.373 -0.873 1.908 0.363 -0.442 RESID 28 (M): 0.288 -0.097 -0.618 0.135 -2.031 -0.129 RESID 29 (L): 1.599 -0.379 2.602 0.654 1.523 0.385 RESID 30 (H): 0.426 -0.483 0.384 -0.085 -2.493 0.561 RESID 31 (E): 7.426 0.701 1.587 -1.625 -0.489 0.955 RESID 32 (E): -0.130 -0.506 -1.398 0.512 -1.902 1.179 RESID 33 (T): -3.748 0.622 -1.058 -4.088 2.671 -0.311 RESID 34 (V): 2.969 0.336 -1.602 0.206 0.091 0.519 RESID 35 (Y): 5.913 -0.126 ----- -0.022 0.594 0.134 RESID 36 (K): 4.389 -0.114 ----- 0.099 -2.682 0.398 RESID 37 (G): -3.664 ----- -0.192 0.885 ----- -1.884 RESID 38 (G): 0.562 ----- 0.926 -0.130 ----- 0.410 RESID 39 (D): 3.116 -0.037 1.175 0.637 0.071 -0.006 RESID 40 (T): -2.849 -0.262 -0.807 -3.025 2.351 -0.031 RESID 41 (V): 9.984 0.966 -1.589 0.743 0.564 0.936 RESID 42 (T): 9.635 0.563 -2.638 -3.396 1.217 0.361 RESID 43 (L): -2.820 0.607 ----- 0.476 2.314 -0.128 RESID 44 (N): 4.761 0.412 -0.522 -1.674 0.830 1.392 RESID 45 (E): -1.010 -0.004 0.821 0.434 -0.326 -0.220 RESID 46 (T): -0.084 0.057 0.803 -0.852 -0.116 0.244 RESID 47 (D): 1.542 -0.072 0.186 0.682 1.622 0.074 RESID 48 (L): -2.246 -0.010 -3.458 -0.537 -0.444 -0.358 RESID 49 (T): -2.500 0.139 0.735 -1.413 0.659 -0.265 RESID 50 (Q): 1.138 0.061 -0.089 1.081 2.494 0.653 RESID 51 (I): -0.717 -0.455 ----- 4.496 1.276 -0.077 RESID 52 (P): ----- -0.077 0.771 0.506 0.132 ----- RESID 53 (K): -1.612 0.045 0.412 0.466 -0.036 -0.520 RESID 54 (V): 9.245 -0.912 0.090 0.697 -0.147 -0.230 RESID 55 (I): -2.041 -0.426 -0.434 1.362 0.500 0.240 RESID 56 (E): -2.426 -0.025 -0.731 -0.191 0.120 -0.734 RESID 57 (Y): 0.835 -0.046 1.025 1.717 1.298 -0.108 RESID 58 (C): -0.015 0.335 0.666 -9.568 4.489 0.866 RESID 59 (K): 0.255 -0.138 0.874 1.049 0.625 0.142 RESID 60 (K): -1.569 -0.088 -1.104 -0.792 0.501 -0.741 RESID 61 (N): -2.018 -0.764 ----- 0.316 0.476 -0.585 RESID 62 (P): ----- -0.206 -0.170 0.534 -0.403 ----- RESID 63 (Q): 0.389 0.285 1.342 -1.073 0.011 0.195 RESID 64 (K): -0.251 0.297 0.363 0.291 0.589 -0.022 RESID 65 (N): 1.897 0.267 ----- 1.123 -1.317 0.704 RESID 66 (L): 4.279 0.665 -0.761 2.260 0.810 0.415 RESID 67 (Y): -1.458 -0.190 0.641 1.383 -1.503 1.118 RESID 68 (T): -3.778 0.132 -0.505 0.107 1.987 -0.153 RESID 69 (F): 4.118 -1.642 -0.345 4.109 1.911 0.301 RESID 70 (K): -5.774 -0.383 -2.460 0.317 0.006 -0.961 RESID 71 (N): -1.823 0.093 -1.883 -2.251 0.657 -0.687 RESID 72 (Q): 1.351 -0.085 3.561 -0.496 0.464 -0.641 RESID 73 (A): 1.267 -0.354 1.777 2.005 -0.157 0.696 RESID 74 (S): -5.571 0.035 0.516 0.188 0.449 -0.376 RESID 75 (N): -2.701 0.043 -0.872 0.498 -0.842 0.185 RESID 76 (D): -0.139 -0.001 0.893 -0.651 1.164 -0.510 RESID 77 (L): 7.156 -0.196 ----- 1.317 0.392 0.318 RESID 78 (P): ----- -0.180 -0.370 0.717 -0.518 ----- DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 72 Average Difference: -0.279 +/- 3.428 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 79 Average Difference: 0.035 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 68 Average Difference: -0.039 +/- 1.279 ppm DATA CS_STAT_INFO CA RMS: 1.863 ppm Count: 77 Average Difference: -0.100 +/- 1.873 ppm DATA CS_STAT_INFO CB RMS: 1.600 ppm Count: 75 Average Difference: -0.514 +/- 1.525 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 72 Average Difference: -0.106 +/- 0.618 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.674 0.766 RESID 2 (N): HA 4.660 4.660 4.624 0.036 RESID 2 (N): C 174.884 174.884 174.890 -0.006 RESID 2 (N): CA 53.730 53.730 54.161 -0.431 RESID 2 (N): CB 38.500 38.500 38.179 0.321 RESID 2 (N): H 8.869 8.869 8.939 -0.070 RESID 3 (E): N 121.390 121.390 120.817 0.573 RESID 3 (E): HA 4.416 4.416 4.358 0.058 RESID 3 (E): C 175.916 175.916 176.472 -0.556 RESID 3 (E): CA 56.300 56.300 56.357 -0.057 RESID 3 (E): CB 29.810 29.810 30.443 -0.633 RESID 3 (E): H 8.560 8.560 8.361 0.199 RESID 4 (S): N 118.190 118.190 116.519 1.671 RESID 4 (S): HA 4.716 4.716 4.603 0.113 RESID 4 (S): C 175.686 175.686 174.970 0.716 RESID 4 (S): CA 57.890 57.890 56.454 1.436 RESID 4 (S): CB 65.080 65.080 62.807 2.273 RESID 4 (S): H 8.802 8.802 8.514 0.288 RESID 5 (A): N 128.990 128.990 129.158 -0.168 RESID 5 (A): HA 4.142 4.142 4.069 0.073 RESID 5 (A): C 179.112 179.112 178.513 0.599 RESID 5 (A): CA 55.880 55.880 54.801 1.079 RESID 5 (A): CB 18.110 18.110 18.954 -0.844 RESID 5 (A): H 8.992 8.992 8.771 0.221 RESID 6 (K): N 114.810 114.810 113.898 0.912 RESID 6 (K): HA 3.221 3.221 2.718 0.503 RESID 6 (K): C 177.448 177.448 175.756 1.692 RESID 6 (K): CA 57.740 57.740 56.835 0.905 RESID 6 (K): CB 31.830 31.830 31.203 0.626 RESID 6 (K): H 7.776 7.776 7.983 -0.207 RESID 7 (D): N 119.190 119.190 118.811 0.379 RESID 7 (D): HA 4.748 4.748 4.860 -0.112 RESID 7 (D): C 176.254 176.254 174.898 1.356 RESID 7 (D): CA 53.800 53.800 52.456 1.344 RESID 7 (D): CB 41.560 41.560 41.654 -0.094 RESID 7 (D): H 7.744 7.744 7.509 0.235 RESID 8 (M): N 122.540 122.540 121.534 1.006 RESID 8 (M): HA 4.502 4.502 4.446 0.056 RESID 8 (M): C 176.932 176.932 175.691 1.241 RESID 8 (M): CA 56.390 56.390 56.425 -0.035 RESID 8 (M): CB 35.300 35.300 33.038 2.262 RESID 8 (M): H 7.925 7.925 7.311 0.614 RESID 9 (T): N 121.410 121.410 122.047 -0.637 RESID 9 (T): HA 4.794 4.794 4.265 0.529 RESID 9 (T): C 176.198 176.198 175.241 0.957 RESID 9 (T): CA 61.960 61.960 62.680 -0.720 RESID 9 (T): CB 72.200 72.200 70.108 2.092 RESID 9 (T): H 9.927 9.927 8.221 1.706 RESID 10 (C): N 121.150 121.150 125.297 -4.147 RESID 10 (C): HA 4.685 4.685 4.304 0.381 RESID 10 (C): C 177.324 177.324 177.116 0.208 RESID 10 (C): CA 56.970 56.970 62.330 -5.360 RESID 10 (C): CB 32.440 32.440 25.761 6.679 RESID 10 (C): H 9.765 9.765 8.872 0.893 RESID 11 (Q): N 121.360 121.360 119.792 1.568 RESID 11 (Q): HA 3.894 3.894 4.112 -0.218 RESID 11 (Q): C 176.902 176.902 177.594 -0.692 RESID 11 (Q): CA 58.680 58.680 58.474 0.207 RESID 11 (Q): CB 28.900 28.900 28.191 0.709 RESID 11 (Q): H 8.583 8.583 8.285 0.298 RESID 12 (E): N 117.090 117.090 119.417 -2.327 RESID 12 (E): HA 3.983 3.983 4.136 -0.153 RESID 12 (E): C 179.763 179.763 178.932 0.831 RESID 12 (E): CA 59.528 59.528 57.828 1.700 RESID 12 (E): CB 31.830 31.830 29.863 1.967 RESID 12 (E): H 7.867 7.867 7.720 0.147 RESID 13 (F): N 119.630 119.630 122.222 -2.592 RESID 13 (F): HA 4.269 4.269 4.261 0.008 RESID 13 (F): C 176.432 176.432 177.964 -1.532 RESID 13 (F): CA 61.150 61.150 61.250 -0.100 RESID 13 (F): CB 39.520 39.520 39.618 -0.098 RESID 13 (F): H 8.182 8.182 8.566 -0.384 RESID 14 (I): N 114.180 114.180 112.986 1.194 RESID 14 (I): HA 3.761 3.761 3.771 -0.010 RESID 14 (I): C 177.089 177.089 175.721 1.368 RESID 14 (I): CA 63.030 63.030 62.655 0.375 RESID 14 (I): CB 36.740 36.740 37.438 -0.698 RESID 14 (I): H 8.191 8.191 7.785 0.406 RESID 15 (D): N 120.260 120.260 119.846 0.414 RESID 15 (D): HA 4.716 4.716 4.641 0.075 RESID 15 (D): C 174.697 174.697 176.782 -2.085 RESID 15 (D): CA 54.080 54.080 53.870 0.210 RESID 15 (D): CB 40.810 40.810 42.674 -1.864 RESID 15 (D): H 7.478 7.478 7.646 -0.168 RESID 16 (L): N 122.985 122.985 119.514 3.471 RESID 16 (L): HA 4.067 4.067 4.271 -0.204 RESID 16 (L): C 176.710 176.710 176.084 0.626 RESID 16 (L): CA 55.028 55.028 55.199 -0.171 RESID 16 (L): CB 43.370 43.370 42.677 0.693 RESID 16 (L): H 7.226 7.226 7.315 -0.089 RESID 17 (N): N 119.620 119.620 119.025 0.595 RESID 17 (N): HA 4.634 4.634 4.837 -0.203 RESID 17 (N): CA 52.048 52.048 50.981 1.067 RESID 17 (N): CB 39.480 39.480 38.464 1.016 RESID 17 (N): H 7.265 7.265 8.362 -1.097 RESID 18 (P): HA 4.137 4.137 4.049 0.088 RESID 18 (P): C 179.247 179.247 178.261 0.986 RESID 18 (P): CA 65.370 65.370 65.197 0.173 RESID 18 (P): CB 32.610 32.610 31.991 0.619 RESID 19 (K): N 116.450 116.450 117.895 -1.445 RESID 19 (K): HA 3.856 3.856 3.948 -0.092 RESID 19 (K): C 176.995 176.995 179.118 -2.123 RESID 19 (K): CA 59.080 59.080 59.707 -0.627 RESID 19 (K): CB 34.940 34.940 31.955 2.985 RESID 19 (K): H 8.445 8.445 8.782 -0.337 RESID 20 (A): N 116.170 116.170 120.809 -4.639 RESID 20 (A): HA 4.255 4.255 4.377 -0.122 RESID 20 (A): C 177.511 177.511 179.432 -1.921 RESID 20 (A): CA 51.640 51.640 53.953 -2.313 RESID 20 (A): CB 21.660 21.660 18.172 3.488 RESID 20 (A): H 8.400 8.400 7.697 0.703 RESID 21 (M): N 117.850 117.850 119.024 -1.174 RESID 21 (M): HA 3.645 3.645 4.093 -0.448 RESID 21 (M): C 177.511 177.511 178.354 -0.843 RESID 21 (M): CA 61.418 61.418 59.900 1.518 RESID 21 (M): CB 33.220 33.220 32.508 0.713 RESID 21 (M): H 7.206 7.206 8.256 -1.050 RESID 22 (T): N 114.690 114.690 115.725 -1.035 RESID 22 (T): HA 4.115 4.115 4.253 -0.138 RESID 22 (T): CA 69.550 69.550 68.702 0.848 RESID 22 (T): CB 65.700 65.700 66.988 -1.288 RESID 22 (T): H 8.695 8.695 7.724 0.971 RESID 23 (P): HA 3.550 3.550 4.295 -0.745 RESID 23 (P): C 178.637 178.637 178.423 0.214 RESID 23 (P): CA 65.770 65.770 65.984 -0.214 RESID 23 (P): CB 31.182 31.182 31.152 0.030 RESID 24 (V): N 115.820 115.820 118.350 -2.530 RESID 24 (V): HA 3.675 3.675 4.016 -0.341 RESID 24 (V): C 177.464 177.464 177.308 0.156 RESID 24 (V): CA 67.490 67.490 65.053 2.437 RESID 24 (V): CB 31.970 31.970 31.806 0.164 RESID 24 (V): H 7.441 7.441 7.541 -0.100 RESID 25 (A): N 122.670 122.670 122.522 0.148 RESID 25 (A): HA 3.783 3.783 4.156 -0.373 RESID 25 (A): C 178.497 178.497 178.768 -0.271 RESID 25 (A): CA 55.620 55.620 55.046 0.574 RESID 25 (A): CB 18.852 18.852 18.379 0.473 RESID 25 (A): H 8.805 8.805 8.613 0.193 RESID 26 (W): N 118.270 118.270 120.898 -2.628 RESID 26 (W): HA 3.709 3.709 4.597 -0.888 RESID 26 (W): C 178.309 178.309 177.078 1.231 RESID 26 (W): CA 63.940 63.940 60.562 3.378 RESID 26 (W): CB 29.740 29.740 30.231 -0.491 RESID 26 (W): H 9.181 9.181 7.901 1.280 RESID 27 (W): N 119.740 119.740 121.337 -1.597 RESID 27 (W): HA 4.118 4.118 3.208 0.910 RESID 27 (W): C 177.511 177.511 177.917 -0.406 RESID 27 (W): CA 60.588 60.588 58.902 1.686 RESID 27 (W): CB 30.021 30.021 29.340 0.681 RESID 27 (W): H 8.527 8.527 8.835 -0.308 RESID 28 (M): N 119.130 119.130 118.984 0.146 RESID 28 (M): HA 3.618 3.618 3.410 0.208 RESID 28 (M): C 177.587 177.587 178.600 -1.013 RESID 28 (M): CA 58.540 58.540 58.416 0.124 RESID 28 (M): CB 29.392 29.392 31.301 -1.909 RESID 28 (M): H 7.756 7.756 7.851 -0.095 RESID 29 (L): N 117.820 117.820 118.178 -0.358 RESID 29 (L): HA 3.559 3.559 3.998 -0.439 RESID 29 (L): C 179.417 179.417 177.341 2.076 RESID 29 (L): CA 57.043 57.043 56.923 0.120 RESID 29 (L): CB 42.676 42.676 41.537 1.139 RESID 29 (L): H 7.838 7.838 7.461 0.377 RESID 30 (H): N 113.790 113.790 112.751 1.039 RESID 30 (H): HA 4.059 4.059 4.681 -0.622 RESID 30 (H): C 176.289 176.289 173.685 2.604 RESID 30 (H): CA 56.030 56.030 54.754 1.276 RESID 30 (H): CB 29.216 29.216 30.411 -1.195 RESID 30 (H): H 7.757 7.757 7.963 -0.206 RESID 31 (E): N 125.870 125.870 116.463 9.407 RESID 31 (E): HA 4.450 4.450 3.809 0.641 RESID 31 (E): C 176.775 176.775 175.789 0.986 RESID 31 (E): CA 56.160 56.160 56.762 -0.602 RESID 31 (E): CB 28.386 28.386 30.084 -1.698 RESID 31 (E): H 8.916 8.916 7.204 1.712 RESID 32 (E): N 116.185 116.185 120.665 -4.480 RESID 32 (E): HA 3.563 3.563 3.013 0.550 RESID 32 (E): C 174.994 174.994 176.250 -1.256 RESID 32 (E): CA 58.090 58.090 57.779 0.311 RESID 32 (E): CB 26.783 26.783 28.834 -2.051 RESID 32 (E): H 9.330 9.330 8.537 0.793 RESID 33 (T): N 110.202 110.202 114.050 -3.848 RESID 33 (T): HA 4.696 4.696 4.203 0.493 RESID 33 (T): C 173.529 173.529 174.654 -1.125 RESID 33 (T): CA 60.129 60.129 62.118 -1.989 RESID 33 (T): CB 71.864 71.864 69.395 2.469 RESID 33 (T): H 7.620 7.620 7.721 -0.101 RESID 34 (V): N 121.967 121.967 120.144 1.823 RESID 34 (V): HA 4.139 4.139 4.436 -0.297 RESID 34 (V): C 172.579 172.579 174.094 -1.515 RESID 34 (V): CA 63.032 63.032 61.804 1.228 RESID 34 (V): CB 32.594 32.594 34.588 -1.994 RESID 34 (V): H 8.308 8.308 8.126 0.182 RESID 35 (Y): N 129.550 129.550 126.116 3.434 RESID 35 (Y): HA 4.562 4.562 4.540 0.022 RESID 35 (Y): CA 58.660 58.660 57.151 1.508 RESID 35 (Y): CB 39.520 39.520 37.235 2.285 RESID 35 (Y): H 8.610 8.610 9.020 -0.410 RESID 36 (K): N 129.360 129.360 119.095 10.265 RESID 36 (K): HA 4.411 4.411 3.917 0.494 RESID 36 (K): CA 55.626 55.626 56.932 -1.306 RESID 36 (K): CB 32.790 32.790 29.782 3.008 RESID 36 (K): H 8.509 8.509 7.951 0.558 RESID 37 (G): N 109.150 109.150 104.009 5.141 RESID 37 (G): C 174.428 174.428 174.848 -0.420 RESID 37 (G): CA 46.427 46.427 44.711 1.716 RESID 37 (G): H 6.819 6.819 8.275 -1.456 RESID 38 (G): N 110.780 110.780 108.937 1.843 RESID 38 (G): C 174.108 174.108 173.608 0.500 RESID 38 (G): CA 44.972 44.972 44.287 0.685 RESID 38 (G): H 8.365 8.365 7.862 0.503 RESID 39 (D): N 120.800 120.800 115.905 4.895 RESID 39 (D): HA 4.789 4.789 4.741 0.048 RESID 39 (D): C 177.820 177.820 177.265 0.555 RESID 39 (D): CA 55.340 55.340 54.755 0.585 RESID 39 (D): CB 41.150 41.150 41.206 -0.056 RESID 39 (D): H 8.476 8.476 8.386 0.090 RESID 40 (T): N 111.201 111.201 118.564 -7.363 RESID 40 (T): HA 3.753 3.753 4.411 -0.658 RESID 40 (T): C 175.526 175.526 175.717 -0.191 RESID 40 (T): CA 60.300 60.300 61.197 -0.897 RESID 40 (T): CB 71.278 71.278 67.434 3.844 RESID 40 (T): H 8.132 8.132 8.228 -0.096 RESID 41 (V): N 125.014 125.014 118.919 6.095 RESID 41 (V): HA 3.831 3.831 3.420 0.411 RESID 41 (V): C 174.100 174.100 175.890 -1.790 RESID 41 (V): CA 63.988 63.988 63.098 0.890 RESID 41 (V): CB 30.465 30.465 30.928 -0.463 RESID 41 (V): H 8.278 8.278 7.596 0.682 RESID 42 (T): N 121.970 121.970 115.197 6.773 RESID 42 (T): HA 4.603 4.603 4.062 0.541 RESID 42 (T): C 172.978 172.978 174.802 -1.824 RESID 42 (T): CA 60.166 60.166 63.153 -2.987 RESID 42 (T): CB 70.588 70.588 69.452 1.136 RESID 42 (T): H 7.849 7.849 7.722 0.127 RESID 43 (L): N 122.979 122.979 123.829 -0.850 RESID 43 (L): HA 5.041 5.041 4.493 0.548 RESID 43 (L): CA 55.072 55.072 54.607 0.465 RESID 43 (L): CB 42.661 42.661 42.705 -0.044 RESID 43 (L): H 8.310 8.310 8.376 -0.066 RESID 44 (N): N 124.579 124.579 119.159 5.420 RESID 44 (N): HA 5.135 5.135 4.960 0.175 RESID 44 (N): C 175.736 175.736 175.141 0.595 RESID 44 (N): CA 50.814 50.814 51.898 -1.084 RESID 44 (N): CB 40.280 40.280 40.507 -0.227 RESID 44 (N): H 9.542 9.542 8.136 1.406 RESID 45 (E): N 118.210 118.210 119.201 -0.991 RESID 45 (E): HA 4.088 4.088 4.025 0.063 RESID 45 (E): C 179.010 179.010 178.564 0.446 RESID 45 (E): CA 60.349 60.349 59.899 0.450 RESID 45 (E): CB 28.908 28.908 29.537 -0.629 RESID 45 (E): H 8.752 8.752 8.989 -0.237 RESID 46 (T): N 116.430 116.430 116.950 -0.520 RESID 46 (T): HA 4.114 4.114 4.000 0.114 RESID 46 (T): C 176.994 176.994 176.114 0.880 RESID 46 (T): CA 66.260 66.260 67.223 -0.963 RESID 46 (T): CB 68.270 68.270 68.696 -0.426 RESID 46 (T): H 8.043 8.043 7.873 0.170 RESID 47 (D): N 124.380 124.380 122.398 1.982 RESID 47 (D): HA 4.344 4.344 4.546 -0.202 RESID 47 (D): C 178.914 178.914 178.534 0.380 RESID 47 (D): CA 58.630 58.630 57.431 1.200 RESID 47 (D): CB 42.350 42.350 40.568 1.782 RESID 47 (D): H 8.475 8.475 8.042 0.433 RESID 48 (L): N 116.889 116.889 119.211 -2.322 RESID 48 (L): HA 4.118 4.118 4.166 -0.048 RESID 48 (L): C 175.839 175.839 179.102 -3.263 RESID 48 (L): CA 57.432 57.432 57.876 -0.444 RESID 48 (L): CB 41.430 41.430 41.756 -0.326 RESID 48 (L): H 8.082 8.082 8.340 -0.258 RESID 49 (T): N 112.550 112.550 115.209 -2.659 RESID 49 (T): HA 4.310 4.310 4.185 0.125 RESID 49 (T): C 177.306 177.306 176.397 0.909 RESID 49 (T): CA 64.520 64.520 66.017 -1.497 RESID 49 (T): CB 69.525 69.525 68.976 0.549 RESID 49 (T): H 7.743 7.743 7.864 -0.121 RESID 50 (Q): N 121.570 121.570 120.936 0.634 RESID 50 (Q): HA 4.344 4.344 4.276 0.068 RESID 50 (Q): C 178.308 178.308 178.314 -0.006 RESID 50 (Q): CA 58.630 58.630 57.800 0.830 RESID 50 (Q): CB 30.850 30.850 28.447 2.403 RESID 50 (Q): H 8.519 8.519 8.134 0.385 RESID 51 (I): N 120.320 120.320 121.441 -1.121 RESID 51 (I): HA 3.573 3.573 3.997 -0.424 RESID 51 (I): CA 69.155 69.155 66.137 3.018 RESID 51 (I): CB 35.659 35.659 35.610 0.049 RESID 51 (I): H 8.663 8.663 8.667 -0.004 RESID 52 (P): HA 4.301 4.301 4.387 -0.086 RESID 52 (P): C 179.686 179.686 178.774 0.912 RESID 52 (P): CA 66.190 66.190 65.580 0.610 RESID 52 (P): CB 31.270 31.270 31.192 0.079 RESID 53 (K): N 116.520 116.520 118.578 -2.058 RESID 53 (K): HA 4.231 4.231 4.186 0.045 RESID 53 (K): C 179.475 179.475 179.181 0.294 RESID 53 (K): CA 59.017 59.017 58.594 0.423 RESID 53 (K): CB 31.796 31.796 31.849 -0.053 RESID 53 (K): H 7.016 7.016 7.491 -0.475 RESID 54 (V): N 125.220 125.220 115.602 9.618 RESID 54 (V): HA 3.022 3.022 3.971 -0.949 RESID 54 (V): C 177.692 177.692 177.306 0.386 RESID 54 (V): CA 65.860 65.860 65.164 0.696 RESID 54 (V): CB 30.623 30.623 31.314 -0.691 RESID 54 (V): H 8.068 8.068 8.244 -0.176 RESID 55 (I): N 119.943 119.943 121.039 -1.096 RESID 55 (I): HA 3.641 3.641 4.175 -0.534 RESID 55 (I): C 177.515 177.515 177.821 -0.306 RESID 55 (I): CA 66.896 66.896 64.956 1.940 RESID 55 (I): CB 38.500 38.500 38.322 0.178 RESID 55 (I): H 7.589 7.589 7.403 0.186 RESID 56 (E): N 118.310 118.310 121.053 -2.743 RESID 56 (E): HA 4.010 4.010 4.009 0.001 RESID 56 (E): C 178.518 178.518 179.180 -0.662 RESID 56 (E): CA 59.603 59.603 59.924 -0.321 RESID 56 (E): CB 29.776 29.776 29.658 0.118 RESID 56 (E): H 7.794 7.794 8.584 -0.790 RESID 57 (Y): N 120.510 120.510 119.458 1.052 RESID 57 (Y): HA 4.239 4.239 4.296 -0.057 RESID 57 (Y): C 178.919 178.919 177.952 0.967 RESID 57 (Y): CA 61.600 61.600 59.849 1.751 RESID 57 (Y): CB 39.060 39.060 37.755 1.305 RESID 57 (Y): H 8.495 8.495 8.579 -0.084 RESID 58 (C): N 117.760 117.760 117.976 -0.216 RESID 58 (C): HA 4.685 4.685 4.364 0.321 RESID 58 (C): C 177.217 177.217 176.573 0.644 RESID 58 (C): CA 52.020 52.020 61.691 -9.671 RESID 58 (C): CB 31.667 31.667 27.118 4.549 RESID 58 (C): H 8.672 8.672 7.898 0.774 RESID 59 (K): N 120.550 120.550 120.325 0.225 RESID 59 (K): HA 4.008 4.008 4.158 -0.150 RESID 59 (K): C 179.247 179.247 178.452 0.795 RESID 59 (K): CA 59.790 59.790 58.762 1.028 RESID 59 (K): CB 32.800 32.800 32.207 0.593 RESID 59 (K): H 8.481 8.481 8.323 0.158 RESID 60 (K): N 116.830 116.830 117.988 -1.158 RESID 60 (K): HA 4.166 4.166 4.296 -0.130 RESID 60 (K): C 176.432 176.432 177.366 -0.934 RESID 60 (K): CA 57.260 57.260 57.801 -0.541 RESID 60 (K): CB 33.760 33.760 33.429 0.331 RESID 60 (K): H 7.455 7.455 8.327 -0.872 RESID 61 (N): N 117.140 117.140 119.437 -2.297 RESID 61 (N): HA 4.686 4.686 5.414 -0.728 RESID 61 (N): CA 51.300 51.300 50.943 0.357 RESID 61 (N): CB 40.208 40.208 40.206 0.002 RESID 61 (N): H 7.368 7.368 8.163 -0.795 RESID 62 (P): HA 4.227 4.227 4.550 -0.323 RESID 62 (P): C 177.511 177.511 177.874 -0.363 RESID 62 (P): CA 65.430 65.430 64.916 0.514 RESID 62 (P): CB 31.800 31.800 32.263 -0.463 RESID 63 (Q): N 114.045 114.045 114.893 -0.848 RESID 63 (Q): HA 4.450 4.450 4.241 0.209 RESID 63 (Q): C 177.766 177.766 176.448 1.318 RESID 63 (Q): CA 56.200 56.200 56.983 -0.783 RESID 63 (Q): CB 28.200 28.200 28.237 -0.037 RESID 63 (Q): H 8.578 8.578 8.359 0.219 RESID 64 (K): N 119.960 119.960 120.699 -0.739 RESID 64 (K): HA 4.452 4.452 4.189 0.263 RESID 64 (K): C 176.151 176.151 175.552 0.599 RESID 64 (K): CA 55.660 55.660 55.783 -0.123 RESID 64 (K): CB 33.500 33.500 32.947 0.553 RESID 64 (K): H 7.628 7.628 7.590 0.038 RESID 65 (N): N 120.139 120.139 117.803 2.336 RESID 65 (N): HA 4.807 4.807 4.536 0.271 RESID 65 (N): CA 54.070 54.070 53.099 0.971 RESID 65 (N): CB 38.070 38.070 39.525 -1.455 RESID 65 (N): H 8.936 8.936 8.232 0.704 RESID 66 (L): N 129.960 129.960 125.041 4.919 RESID 66 (L): HA 4.165 4.165 3.607 0.558 RESID 66 (L): C 176.948 176.948 177.416 -0.468 RESID 66 (L): CA 59.220 59.220 56.984 2.236 RESID 66 (L): CB 42.830 42.830 42.233 0.597 RESID 66 (L): H 8.939 8.939 8.139 0.800 RESID 67 (Y): N 115.770 115.770 115.133 0.637 RESID 67 (Y): HA 4.077 4.077 4.349 -0.272 RESID 67 (Y): C 178.731 178.731 177.772 0.959 RESID 67 (Y): CA 61.277 61.277 59.637 1.640 RESID 67 (Y): CB 36.768 36.768 38.304 -1.536 RESID 67 (Y): H 9.409 9.409 7.725 1.684 RESID 68 (T): N 112.470 112.470 116.866 -4.396 RESID 68 (T): HA 4.268 4.268 4.114 0.154 RESID 68 (T): C 176.104 176.104 176.662 -0.558 RESID 68 (T): CA 64.650 64.650 64.969 -0.319 RESID 68 (T): CB 70.268 70.268 68.187 2.081 RESID 68 (T): H 8.076 8.076 8.069 0.007 RESID 69 (F): N 123.660 123.660 119.833 3.827 RESID 69 (F): HA 2.811 2.811 4.442 -1.631 RESID 69 (F): C 176.290 176.290 176.599 -0.309 RESID 69 (F): CA 61.510 61.510 57.450 4.060 RESID 69 (F): CB 39.610 39.610 37.498 2.112 RESID 69 (F): H 7.969 7.969 7.619 0.350 RESID 70 (K): N 113.530 113.530 119.689 -6.159 RESID 70 (K): HA 3.757 3.757 4.063 -0.306 RESID 70 (K): C 176.269 176.269 178.032 -1.763 RESID 70 (K): CA 57.840 57.840 57.703 0.137 RESID 70 (K): CB 32.520 32.520 32.224 0.296 RESID 70 (K): H 6.957 6.957 7.996 -1.039 RESID 71 (N): N 117.360 117.360 116.796 0.564 RESID 71 (N): HA 4.652 4.652 4.485 0.167 RESID 71 (N): C 175.155 175.155 176.714 -1.559 RESID 71 (N): CA 53.273 53.273 55.403 -2.130 RESID 71 (N): CB 38.870 38.870 38.369 0.501 RESID 71 (N): H 7.488 7.488 8.039 -0.551 RESID 72 (Q): N 119.610 119.610 115.889 3.721 RESID 72 (Q): HA 4.202 4.202 4.359 -0.157 RESID 72 (Q): C 179.467 179.467 176.813 2.654 RESID 72 (Q): CA 56.160 56.160 57.314 -1.154 RESID 72 (Q): CB 29.460 29.460 28.741 0.719 RESID 72 (Q): H 7.611 7.611 8.008 -0.397 RESID 73 (A): N 125.130 125.130 122.555 2.575 RESID 73 (A): HA 4.198 4.198 4.272 -0.074 RESID 73 (A): C 177.907 177.907 177.725 0.182 RESID 73 (A): CA 52.761 52.761 52.234 0.527 RESID 73 (A): CB 19.028 19.028 19.881 -0.853 RESID 73 (A): H 8.072 8.072 7.517 0.555 RESID 74 (S): N 115.100 115.100 112.292 2.808 RESID 74 (S): HA 4.344 4.344 4.129 0.215 RESID 74 (S): C 174.562 174.562 174.077 0.485 RESID 74 (S): CA 58.640 58.640 58.748 -0.108 RESID 74 (S): CB 63.660 63.660 62.331 1.329 RESID 74 (S): H 8.114 8.114 7.910 0.204 RESID 75 (N): N 120.950 120.950 117.006 3.944 RESID 75 (N): HA 4.698 4.698 4.593 0.105 RESID 75 (N): C 174.790 174.790 176.246 -1.456 RESID 75 (N): CA 53.340 53.340 54.114 -0.774 RESID 75 (N): CB 38.980 38.980 38.756 0.224 RESID 75 (N): H 8.283 8.283 8.272 0.011 RESID 76 (D): N 120.550 120.550 118.459 2.091 RESID 76 (D): HA 4.603 4.603 4.690 -0.087 RESID 76 (D): C 175.588 175.588 174.401 1.187 RESID 76 (D): CA 53.940 53.940 52.810 1.130 RESID 76 (D): CB 40.510 40.510 38.593 1.917 RESID 76 (D): H 8.201 8.201 8.401 -0.200 RESID 77 (L): N 123.780 123.780 115.245 8.535 RESID 77 (L): HA 4.600 4.600 4.248 0.352 RESID 77 (L): CA 52.980 52.980 52.309 0.671 RESID 77 (L): CB 41.850 41.850 42.696 -0.846 RESID 77 (L): H 8.021 8.021 7.053 0.968 RESID 78 (P): HA 4.417 4.417 4.588 -0.171 RESID 78 (P): C 176.058 176.058 175.979 0.079 RESID 78 (P): CA 63.260 63.260 62.757 0.503 RESID 78 (P): CB 31.956 31.956 32.150 -0.194 N HA C CA CB H RESID 3 (E): 0.573 0.058 -0.556 -0.057 -0.633 0.199 RESID 4 (S): 1.671 0.113 0.716 1.436 2.273 0.288 RESID 5 (A): -0.168 0.073 0.599 1.079 -0.844 0.221 RESID 6 (K): 0.912 0.503 1.692 0.905 0.626 -0.207 RESID 7 (D): 0.379 -0.112 1.356 1.344 -0.094 0.235 RESID 8 (M): 1.006 0.056 1.241 -0.035 2.262 0.614 RESID 9 (T): -0.637 0.529 0.957 -0.720 2.092 1.706 RESID 10 (C): -4.147 0.381 0.208 -5.360 6.679 0.893 RESID 11 (Q): 1.568 -0.218 -0.692 0.207 0.709 0.298 RESID 12 (E): -2.327 -0.153 0.831 1.700 1.967 0.147 RESID 13 (F): -2.592 0.008 -1.532 -0.100 -0.098 -0.384 RESID 14 (I): 1.194 -0.010 1.368 0.375 -0.698 0.406 RESID 15 (D): 0.414 0.075 -2.085 0.210 -1.864 -0.168 RESID 16 (L): 3.471 -0.204 0.626 -0.171 0.693 -0.089 RESID 17 (N): 0.595 -0.203 ----- 1.067 1.016 -1.097 RESID 18 (P): ----- 0.088 0.986 0.173 0.619 ----- RESID 19 (K): -1.445 -0.092 -2.123 -0.627 2.985 -0.337 RESID 20 (A): -4.639 -0.122 -1.921 -2.313 3.488 0.703 RESID 21 (M): -1.174 -0.448 -0.843 1.518 0.713 -1.050 RESID 22 (T): -1.035 -0.138 ----- 0.848 -1.288 0.971 RESID 23 (P): ----- -0.745 0.214 -0.214 0.030 ----- RESID 24 (V): -2.530 -0.341 0.156 2.437 0.164 -0.100 RESID 25 (A): 0.148 -0.373 -0.271 0.574 0.473 0.193 RESID 26 (W): -2.628 -0.888 1.231 3.378 -0.491 1.280 RESID 27 (W): -1.597 0.910 -0.406 1.686 0.681 -0.308 RESID 28 (M): 0.146 0.208 -1.013 0.124 -1.909 -0.095 RESID 29 (L): -0.358 -0.439 2.076 0.120 1.139 0.377 RESID 30 (H): 1.039 -0.622 2.604 1.276 -1.195 -0.206 RESID 31 (E): 9.407 0.641 0.986 -0.602 -1.698 1.712 RESID 32 (E): -4.480 0.550 -1.256 0.311 -2.051 0.793 RESID 33 (T): -3.848 0.493 -1.125 -1.989 2.469 -0.101 RESID 34 (V): 1.823 -0.297 -1.515 1.228 -1.994 0.182 RESID 35 (Y): 3.434 0.022 ----- 1.508 2.285 -0.410 RESID 36 (K): 10.265 0.494 ----- -1.306 3.008 0.558 RESID 37 (G): 5.141 ----- -0.420 1.716 ----- -1.456 RESID 38 (G): 1.843 ----- 0.500 0.685 ----- 0.503 RESID 39 (D): 4.895 0.048 0.555 0.585 -0.056 0.090 RESID 40 (T): -7.363 -0.658 -0.191 -0.897 3.844 -0.096 RESID 41 (V): 6.095 0.411 -1.790 0.890 -0.463 0.682 RESID 42 (T): 6.773 0.541 -1.824 -2.987 1.136 0.127 RESID 43 (L): -0.850 0.548 ----- 0.465 -0.044 -0.066 RESID 44 (N): 5.420 0.175 0.595 -1.084 -0.227 1.406 RESID 45 (E): -0.991 0.063 0.446 0.450 -0.629 -0.237 RESID 46 (T): -0.520 0.114 0.880 -0.963 -0.426 0.170 RESID 47 (D): 1.982 -0.202 0.380 1.200 1.782 0.433 RESID 48 (L): -2.322 -0.048 -3.263 -0.444 -0.326 -0.258 RESID 49 (T): -2.659 0.125 0.909 -1.497 0.549 -0.121 RESID 50 (Q): 0.634 0.068 -0.006 0.830 2.403 0.385 RESID 51 (I): -1.121 -0.424 ----- 3.018 0.049 -0.004 RESID 52 (P): ----- -0.086 0.912 0.610 0.079 ----- RESID 53 (K): -2.058 0.045 0.294 0.423 -0.053 -0.475 RESID 54 (V): 9.618 -0.949 0.386 0.696 -0.691 -0.176 RESID 55 (I): -1.096 -0.534 -0.306 1.940 0.178 0.186 RESID 56 (E): -2.743 0.001 -0.662 -0.321 0.118 -0.790 RESID 57 (Y): 1.052 -0.057 0.967 1.751 1.305 -0.084 RESID 58 (C): -0.216 0.321 0.644 -9.671 4.549 0.774 RESID 59 (K): 0.225 -0.150 0.795 1.028 0.593 0.158 RESID 60 (K): -1.158 -0.130 -0.934 -0.541 0.331 -0.872 RESID 61 (N): -2.297 -0.728 ----- 0.357 0.002 -0.795 RESID 62 (P): ----- -0.323 -0.363 0.514 -0.463 ----- RESID 63 (Q): -0.848 0.209 1.318 -0.783 -0.037 0.219 RESID 64 (K): -0.739 0.263 0.599 -0.123 0.553 0.038 RESID 65 (N): 2.336 0.271 ----- 0.971 -1.455 0.704 RESID 66 (L): 4.919 0.558 -0.468 2.236 0.597 0.800 RESID 67 (Y): 0.637 -0.272 0.959 1.640 -1.536 1.684 RESID 68 (T): -4.396 0.154 -0.558 -0.319 2.081 0.007 RESID 69 (F): 3.827 -1.631 -0.309 4.060 2.112 0.350 RESID 70 (K): -6.159 -0.306 -1.763 0.137 0.296 -1.039 RESID 71 (N): 0.564 0.167 -1.559 -2.130 0.501 -0.551 RESID 72 (Q): 3.721 -0.157 2.654 -1.154 0.719 -0.397 RESID 73 (A): 2.575 -0.074 0.182 0.527 -0.853 0.555 RESID 74 (S): 2.808 0.215 0.485 -0.108 1.329 0.204 RESID 75 (N): 3.944 0.105 -1.456 -0.774 0.224 0.011 RESID 76 (D): 2.091 -0.087 1.187 1.130 1.917 -0.200 RESID 77 (L): 8.535 0.352 ----- 0.671 -0.846 0.968 RESID 78 (P): ----- -0.171 0.079 0.503 -0.194 ----- DATA CS_STAT_INFO N RMS: 3.569 ppm Count: 72 Average Difference: -0.657 +/- 3.533 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 79 Average Difference: 0.022 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 68 Average Difference: -0.035 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.798 ppm Count: 77 Average Difference: -0.192 +/- 1.799 ppm DATA CS_STAT_INFO CB RMS: 1.652 ppm Count: 75 Average Difference: -0.544 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 72 Average Difference: -0.139 +/- 0.635 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 117.937 0.503 RESID 2 (N): HA 4.660 4.660 4.664 -0.004 RESID 2 (N): C 174.884 174.884 175.481 -0.597 RESID 2 (N): CA 53.730 53.730 53.275 0.455 RESID 2 (N): CB 38.500 38.500 38.473 0.027 RESID 2 (N): H 8.869 8.869 8.345 0.524 RESID 3 (E): N 121.390 121.390 119.336 2.054 RESID 3 (E): HA 4.416 4.416 4.114 0.302 RESID 3 (E): C 175.916 175.916 176.270 -0.354 RESID 3 (E): CA 56.300 56.300 56.985 -0.685 RESID 3 (E): CB 29.810 29.810 29.805 0.005 RESID 3 (E): H 8.560 8.560 8.605 -0.045 RESID 4 (S): N 118.190 118.190 113.396 4.794 RESID 4 (S): HA 4.716 4.716 4.271 0.445 RESID 4 (S): C 175.686 175.686 175.061 0.625 RESID 4 (S): CA 57.890 57.890 57.534 0.356 RESID 4 (S): CB 65.080 65.080 62.761 2.319 RESID 4 (S): H 8.802 8.802 7.884 0.918 RESID 5 (A): N 128.990 128.990 128.480 0.510 RESID 5 (A): HA 4.142 4.142 4.108 0.034 RESID 5 (A): C 179.112 179.112 178.719 0.393 RESID 5 (A): CA 55.880 55.880 54.880 1.000 RESID 5 (A): CB 18.110 18.110 19.080 -0.970 RESID 5 (A): H 8.992 8.992 9.034 -0.042 RESID 6 (K): N 114.810 114.810 114.419 0.391 RESID 6 (K): HA 3.221 3.221 3.054 0.168 RESID 6 (K): C 177.448 177.448 175.862 1.586 RESID 6 (K): CA 57.740 57.740 56.962 0.778 RESID 6 (K): CB 31.830 31.830 31.034 0.796 RESID 6 (K): H 7.776 7.776 8.126 -0.350 RESID 7 (D): N 119.190 119.190 118.342 0.848 RESID 7 (D): HA 4.748 4.748 4.843 -0.095 RESID 7 (D): C 176.254 176.254 175.311 0.943 RESID 7 (D): CA 53.800 53.800 52.809 0.992 RESID 7 (D): CB 41.560 41.560 42.047 -0.487 RESID 7 (D): H 7.744 7.744 7.623 0.121 RESID 8 (M): N 122.540 122.540 121.221 1.319 RESID 8 (M): HA 4.502 4.502 4.437 0.065 RESID 8 (M): C 176.932 176.932 175.812 1.120 RESID 8 (M): CA 56.390 56.390 56.626 -0.236 RESID 8 (M): CB 35.300 35.300 33.357 1.943 RESID 8 (M): H 7.925 7.925 7.416 0.509 RESID 9 (T): N 121.410 121.410 121.622 -0.212 RESID 9 (T): HA 4.794 4.794 4.476 0.318 RESID 9 (T): C 176.198 176.198 175.391 0.807 RESID 9 (T): CA 61.960 61.960 62.445 -0.485 RESID 9 (T): CB 72.200 72.200 70.129 2.071 RESID 9 (T): H 9.927 9.927 8.264 1.663 RESID 10 (C): N 121.150 121.150 125.329 -4.179 RESID 10 (C): HA 4.685 4.685 4.246 0.439 RESID 10 (C): C 177.324 177.324 177.086 0.238 RESID 10 (C): CA 56.970 56.970 62.370 -5.400 RESID 10 (C): CB 32.440 32.440 25.792 6.648 RESID 10 (C): H 9.765 9.765 8.871 0.894 RESID 11 (Q): N 121.360 121.360 119.620 1.740 RESID 11 (Q): HA 3.894 3.894 4.138 -0.244 RESID 11 (Q): C 176.902 176.902 177.327 -0.425 RESID 11 (Q): CA 58.680 58.680 58.510 0.170 RESID 11 (Q): CB 28.900 28.900 28.342 0.558 RESID 11 (Q): H 8.583 8.583 8.213 0.370 RESID 12 (E): N 117.090 117.090 119.462 -2.372 RESID 12 (E): HA 3.983 3.983 4.155 -0.172 RESID 12 (E): C 179.763 179.763 178.937 0.826 RESID 12 (E): CA 59.528 59.528 57.817 1.711 RESID 12 (E): CB 31.830 31.830 29.880 1.950 RESID 12 (E): H 7.867 7.867 7.708 0.159 RESID 13 (F): N 119.630 119.630 122.231 -2.601 RESID 13 (F): HA 4.269 4.269 4.247 0.022 RESID 13 (F): C 176.432 176.432 178.050 -1.618 RESID 13 (F): CA 61.150 61.150 61.416 -0.266 RESID 13 (F): CB 39.520 39.520 39.603 -0.083 RESID 13 (F): H 8.182 8.182 8.600 -0.418 RESID 14 (I): N 114.180 114.180 114.016 0.164 RESID 14 (I): HA 3.761 3.761 3.827 -0.066 RESID 14 (I): C 177.089 177.089 176.040 1.049 RESID 14 (I): CA 63.030 63.030 63.374 -0.344 RESID 14 (I): CB 36.740 36.740 37.329 -0.589 RESID 14 (I): H 8.191 8.191 8.100 0.091 RESID 15 (D): N 120.260 120.260 119.295 0.965 RESID 15 (D): HA 4.716 4.716 4.720 -0.004 RESID 15 (D): C 174.697 174.697 176.317 -1.620 RESID 15 (D): CA 54.080 54.080 53.802 0.278 RESID 15 (D): CB 40.810 40.810 42.350 -1.540 RESID 15 (D): H 7.478 7.478 7.719 -0.241 RESID 16 (L): N 122.985 122.985 119.432 3.553 RESID 16 (L): HA 4.067 4.067 4.324 -0.257 RESID 16 (L): C 176.710 176.710 176.174 0.536 RESID 16 (L): CA 55.028 55.028 55.109 -0.081 RESID 16 (L): CB 43.370 43.370 42.648 0.722 RESID 16 (L): H 7.226 7.226 7.361 -0.135 RESID 17 (N): N 119.620 119.620 119.631 -0.011 RESID 17 (N): HA 4.634 4.634 4.779 -0.145 RESID 17 (N): CA 52.048 52.048 51.218 0.830 RESID 17 (N): CB 39.480 39.480 38.516 0.964 RESID 17 (N): H 7.265 7.265 8.392 -1.127 RESID 18 (P): HA 4.137 4.137 4.134 0.003 RESID 18 (P): C 179.247 179.247 177.873 1.374 RESID 18 (P): CA 65.370 65.370 64.698 0.672 RESID 18 (P): CB 32.610 32.610 31.874 0.736 RESID 19 (K): N 116.450 116.450 118.884 -2.434 RESID 19 (K): HA 3.856 3.856 3.966 -0.110 RESID 19 (K): C 176.995 176.995 178.903 -1.908 RESID 19 (K): CA 59.080 59.080 59.669 -0.589 RESID 19 (K): CB 34.940 34.940 31.998 2.942 RESID 19 (K): H 8.445 8.445 8.760 -0.315 RESID 20 (A): N 116.170 116.170 121.405 -5.235 RESID 20 (A): HA 4.255 4.255 4.341 -0.086 RESID 20 (A): C 177.511 177.511 179.316 -1.805 RESID 20 (A): CA 51.640 51.640 53.760 -2.120 RESID 20 (A): CB 21.660 21.660 17.957 3.703 RESID 20 (A): H 8.400 8.400 7.784 0.616 RESID 21 (M): N 117.850 117.850 119.424 -1.574 RESID 21 (M): HA 3.645 3.645 3.940 -0.295 RESID 21 (M): C 177.511 177.511 177.692 -0.181 RESID 21 (M): CA 61.418 61.418 59.888 1.530 RESID 21 (M): CB 33.220 33.220 32.632 0.588 RESID 21 (M): H 7.206 7.206 8.403 -1.197 RESID 22 (T): N 114.690 114.690 115.580 -0.890 RESID 22 (T): HA 4.115 4.115 4.216 -0.101 RESID 22 (T): CA 69.550 69.550 68.515 1.035 RESID 22 (T): CB 65.700 65.700 66.986 -1.286 RESID 22 (T): H 8.695 8.695 7.698 0.997 RESID 23 (P): HA 3.550 3.550 4.198 -0.648 RESID 23 (P): C 178.637 178.637 178.391 0.246 RESID 23 (P): CA 65.770 65.770 65.859 -0.089 RESID 23 (P): CB 31.182 31.182 31.077 0.105 RESID 24 (V): N 115.820 115.820 118.973 -3.153 RESID 24 (V): HA 3.675 3.675 3.954 -0.279 RESID 24 (V): C 177.464 177.464 177.514 -0.050 RESID 24 (V): CA 67.490 67.490 65.252 2.237 RESID 24 (V): CB 31.970 31.970 31.425 0.545 RESID 24 (V): H 7.441 7.441 7.501 -0.060 RESID 25 (A): N 122.670 122.670 121.275 1.395 RESID 25 (A): HA 3.783 3.783 4.364 -0.581 RESID 25 (A): C 178.497 178.497 178.788 -0.291 RESID 25 (A): CA 55.620 55.620 54.868 0.752 RESID 25 (A): CB 18.852 18.852 18.536 0.316 RESID 25 (A): H 8.805 8.805 8.562 0.243 RESID 26 (W): N 118.270 118.270 120.099 -1.829 RESID 26 (W): HA 3.709 3.709 4.715 -1.006 RESID 26 (W): C 178.309 178.309 177.069 1.240 RESID 26 (W): CA 63.940 63.940 59.336 4.604 RESID 26 (W): CB 29.740 29.740 31.196 -1.456 RESID 26 (W): H 9.181 9.181 7.567 1.614 RESID 27 (W): N 119.740 119.740 122.366 -2.626 RESID 27 (W): HA 4.118 4.118 4.275 -0.157 RESID 27 (W): C 177.511 177.511 177.573 -0.062 RESID 27 (W): CA 60.588 60.588 60.036 0.552 RESID 27 (W): CB 30.021 30.021 30.437 -0.416 RESID 27 (W): H 8.527 8.527 9.133 -0.606 RESID 28 (M): N 119.130 119.130 118.469 0.661 RESID 28 (M): HA 3.618 3.618 3.566 0.052 RESID 28 (M): C 177.587 177.587 177.252 0.335 RESID 28 (M): CA 58.540 58.540 57.994 0.546 RESID 28 (M): CB 29.392 29.392 31.468 -2.076 RESID 28 (M): H 7.756 7.756 7.933 -0.177 RESID 29 (L): N 117.820 117.820 118.622 -0.802 RESID 29 (L): HA 3.559 3.559 4.005 -0.446 RESID 29 (L): C 179.417 179.417 178.687 0.730 RESID 29 (L): CA 57.043 57.043 57.499 -0.456 RESID 29 (L): CB 42.676 42.676 41.404 1.272 RESID 29 (L): H 7.838 7.838 7.560 0.278 RESID 30 (H): N 113.790 113.790 116.737 -2.947 RESID 30 (H): HA 4.059 4.059 4.354 -0.295 RESID 30 (H): C 176.289 176.289 174.827 1.462 RESID 30 (H): CA 56.030 56.030 56.451 -0.421 RESID 30 (H): CB 29.216 29.216 31.081 -1.865 RESID 30 (H): H 7.757 7.757 7.821 -0.064 RESID 31 (E): N 125.870 125.870 117.149 8.721 RESID 31 (E): HA 4.450 4.450 4.009 0.441 RESID 31 (E): C 176.775 176.775 175.056 1.719 RESID 31 (E): CA 56.160 56.160 56.588 -0.428 RESID 31 (E): CB 28.386 28.386 29.224 -0.838 RESID 31 (E): H 8.916 8.916 7.478 1.438 RESID 32 (E): N 116.185 116.185 127.605 -11.420 RESID 32 (E): HA 3.563 3.563 4.417 -0.854 RESID 32 (E): C 174.994 174.994 175.784 -0.790 RESID 32 (E): CA 58.090 58.090 56.847 1.243 RESID 32 (E): CB 26.783 26.783 29.729 -2.946 RESID 32 (E): H 9.330 9.330 8.509 0.821 RESID 33 (T): N 110.202 110.202 121.798 -11.596 RESID 33 (T): HA 4.696 4.696 4.453 0.243 RESID 33 (T): C 173.529 173.529 173.033 0.496 RESID 33 (T): CA 60.129 60.129 61.491 -1.362 RESID 33 (T): CB 71.864 71.864 68.738 3.126 RESID 33 (T): H 7.620 7.620 8.427 -0.807 RESID 34 (V): N 121.967 121.967 120.249 1.718 RESID 34 (V): HA 4.139 4.139 3.767 0.372 RESID 34 (V): C 172.579 172.579 175.345 -2.766 RESID 34 (V): CA 63.032 63.032 63.588 -0.556 RESID 34 (V): CB 32.594 32.594 32.052 0.542 RESID 34 (V): H 8.308 8.308 8.699 -0.391 RESID 35 (Y): N 129.550 129.550 126.137 3.413 RESID 35 (Y): HA 4.562 4.562 4.494 0.068 RESID 35 (Y): CA 58.660 58.660 57.512 1.148 RESID 35 (Y): CB 39.520 39.520 38.529 0.991 RESID 35 (Y): H 8.610 8.610 8.696 -0.086 RESID 36 (K): N 129.360 129.360 119.617 9.743 RESID 36 (K): HA 4.411 4.411 3.898 0.513 RESID 36 (K): CA 55.626 55.626 57.023 -1.397 RESID 36 (K): CB 32.790 32.790 30.404 2.386 RESID 36 (K): H 8.509 8.509 8.493 0.016 RESID 37 (G): N 109.150 109.150 102.257 6.893 RESID 37 (G): C 174.428 174.428 174.658 -0.230 RESID 37 (G): CA 46.427 46.427 44.814 1.613 RESID 37 (G): H 6.819 6.819 8.336 -1.517 RESID 38 (G): N 110.780 110.780 109.204 1.576 RESID 38 (G): C 174.108 174.108 173.514 0.594 RESID 38 (G): CA 44.972 44.972 44.464 0.508 RESID 38 (G): H 8.365 8.365 8.016 0.349 RESID 39 (D): N 120.800 120.800 116.600 4.200 RESID 39 (D): HA 4.789 4.789 4.655 0.134 RESID 39 (D): C 177.820 177.820 177.521 0.299 RESID 39 (D): CA 55.340 55.340 54.402 0.938 RESID 39 (D): CB 41.150 41.150 41.528 -0.378 RESID 39 (D): H 8.476 8.476 8.734 -0.258 RESID 40 (T): N 111.201 111.201 114.194 -2.993 RESID 40 (T): HA 3.753 3.753 4.398 -0.645 RESID 40 (T): C 175.526 175.526 175.953 -0.427 RESID 40 (T): CA 60.300 60.300 60.979 -0.679 RESID 40 (T): CB 71.278 71.278 67.226 4.052 RESID 40 (T): H 8.132 8.132 8.192 -0.060 RESID 41 (V): N 125.014 125.014 116.463 8.551 RESID 41 (V): HA 3.831 3.831 3.592 0.239 RESID 41 (V): C 174.100 174.100 176.128 -2.028 RESID 41 (V): CA 63.988 63.988 63.388 0.600 RESID 41 (V): CB 30.465 30.465 30.963 -0.498 RESID 41 (V): H 8.278 8.278 7.187 1.091 RESID 42 (T): N 121.970 121.970 116.141 5.829 RESID 42 (T): HA 4.603 4.603 4.006 0.597 RESID 42 (T): C 172.978 172.978 174.621 -1.643 RESID 42 (T): CA 60.166 60.166 64.199 -4.033 RESID 42 (T): CB 70.588 70.588 69.285 1.303 RESID 42 (T): H 7.849 7.849 7.679 0.170 RESID 43 (L): N 122.979 122.979 124.444 -1.465 RESID 43 (L): HA 5.041 5.041 4.521 0.520 RESID 43 (L): CA 55.072 55.072 54.559 0.513 RESID 43 (L): CB 42.661 42.661 40.783 1.878 RESID 43 (L): H 8.310 8.310 8.309 0.001 RESID 44 (N): N 124.579 124.579 123.162 1.417 RESID 44 (N): HA 5.135 5.135 4.674 0.461 RESID 44 (N): C 175.736 175.736 176.104 -0.368 RESID 44 (N): CA 50.814 50.814 53.542 -2.728 RESID 44 (N): CB 40.280 40.280 39.386 0.893 RESID 44 (N): H 9.542 9.542 8.056 1.486 RESID 45 (E): N 118.210 118.210 120.843 -2.633 RESID 45 (E): HA 4.088 4.088 4.098 -0.010 RESID 45 (E): C 179.010 179.010 178.654 0.356 RESID 45 (E): CA 60.349 60.349 60.578 -0.229 RESID 45 (E): CB 28.908 28.908 29.291 -0.383 RESID 45 (E): H 8.752 8.752 9.021 -0.269 RESID 46 (T): N 116.430 116.430 114.021 2.409 RESID 46 (T): HA 4.114 4.114 3.944 0.170 RESID 46 (T): C 176.994 176.994 176.161 0.833 RESID 46 (T): CA 66.260 66.260 67.150 -0.890 RESID 46 (T): CB 68.270 68.270 68.524 -0.254 RESID 46 (T): H 8.043 8.043 8.185 -0.142 RESID 47 (D): N 124.380 124.380 122.189 2.191 RESID 47 (D): HA 4.344 4.344 4.366 -0.022 RESID 47 (D): C 178.914 178.914 178.390 0.524 RESID 47 (D): CA 58.630 58.630 58.022 0.608 RESID 47 (D): CB 42.350 42.350 40.420 1.930 RESID 47 (D): H 8.475 8.475 8.212 0.263 RESID 48 (L): N 116.889 116.889 119.405 -2.516 RESID 48 (L): HA 4.118 4.118 4.079 0.039 RESID 48 (L): C 175.839 175.839 178.973 -3.134 RESID 48 (L): CA 57.432 57.432 58.083 -0.651 RESID 48 (L): CB 41.430 41.430 41.753 -0.323 RESID 48 (L): H 8.082 8.082 8.656 -0.574 RESID 49 (T): N 112.550 112.550 115.020 -2.470 RESID 49 (T): HA 4.310 4.310 4.182 0.128 RESID 49 (T): C 177.306 177.306 176.523 0.783 RESID 49 (T): CA 64.520 64.520 65.865 -1.345 RESID 49 (T): CB 69.525 69.525 68.866 0.659 RESID 49 (T): H 7.743 7.743 7.797 -0.054 RESID 50 (Q): N 121.570 121.570 120.755 0.815 RESID 50 (Q): HA 4.344 4.344 4.282 0.062 RESID 50 (Q): C 178.308 178.308 178.341 -0.033 RESID 50 (Q): CA 58.630 58.630 57.513 1.117 RESID 50 (Q): CB 30.850 30.850 28.380 2.470 RESID 50 (Q): H 8.519 8.519 7.886 0.633 RESID 51 (I): N 120.320 120.320 121.696 -1.376 RESID 51 (I): HA 3.573 3.573 4.030 -0.457 RESID 51 (I): CA 69.155 69.155 65.978 3.177 RESID 51 (I): CB 35.659 35.659 35.726 -0.067 RESID 51 (I): H 8.663 8.663 8.839 -0.176 RESID 52 (P): HA 4.301 4.301 4.316 -0.015 RESID 52 (P): C 179.686 179.686 178.613 1.073 RESID 52 (P): CA 66.190 66.190 65.362 0.828 RESID 52 (P): CB 31.270 31.270 31.439 -0.169 RESID 53 (K): N 116.520 116.520 118.579 -2.059 RESID 53 (K): HA 4.231 4.231 4.219 0.012 RESID 53 (K): C 179.475 179.475 179.166 0.309 RESID 53 (K): CA 59.017 59.017 58.564 0.453 RESID 53 (K): CB 31.796 31.796 31.895 -0.099 RESID 53 (K): H 7.016 7.016 7.527 -0.511 RESID 54 (V): N 125.220 125.220 115.554 9.666 RESID 54 (V): HA 3.022 3.022 4.105 -1.083 RESID 54 (V): C 177.692 177.692 177.309 0.383 RESID 54 (V): CA 65.860 65.860 65.195 0.664 RESID 54 (V): CB 30.623 30.623 31.406 -0.783 RESID 54 (V): H 8.068 8.068 8.359 -0.291 RESID 55 (I): N 119.943 119.943 120.640 -0.697 RESID 55 (I): HA 3.641 3.641 4.254 -0.613 RESID 55 (I): C 177.515 177.515 177.877 -0.362 RESID 55 (I): CA 66.896 66.896 64.866 2.030 RESID 55 (I): CB 38.500 38.500 38.380 0.120 RESID 55 (I): H 7.589 7.589 7.443 0.146 RESID 56 (E): N 118.310 118.310 120.962 -2.652 RESID 56 (E): HA 4.010 4.010 4.020 -0.010 RESID 56 (E): C 178.518 178.518 179.310 -0.792 RESID 56 (E): CA 59.603 59.603 59.931 -0.328 RESID 56 (E): CB 29.776 29.776 29.712 0.064 RESID 56 (E): H 7.794 7.794 8.467 -0.673 RESID 57 (Y): N 120.510 120.510 119.252 1.258 RESID 57 (Y): HA 4.239 4.239 4.328 -0.089 RESID 57 (Y): C 178.919 178.919 177.703 1.216 RESID 57 (Y): CA 61.600 61.600 60.928 0.672 RESID 57 (Y): CB 39.060 39.060 38.187 0.873 RESID 57 (Y): H 8.495 8.495 8.668 -0.173 RESID 58 (C): N 117.760 117.760 118.233 -0.473 RESID 58 (C): HA 4.685 4.685 4.389 0.296 RESID 58 (C): C 177.217 177.217 176.250 0.967 RESID 58 (C): CA 52.020 52.020 61.168 -9.148 RESID 58 (C): CB 31.667 31.667 27.068 4.599 RESID 58 (C): H 8.672 8.672 7.993 0.679 RESID 59 (K): N 120.550 120.550 119.758 0.792 RESID 59 (K): HA 4.008 4.008 4.094 -0.086 RESID 59 (K): C 179.247 179.247 178.351 0.896 RESID 59 (K): CA 59.790 59.790 58.803 0.987 RESID 59 (K): CB 32.800 32.800 31.916 0.884 RESID 59 (K): H 8.481 8.481 8.358 0.123 RESID 60 (K): N 116.830 116.830 118.196 -1.366 RESID 60 (K): HA 4.166 4.166 4.201 -0.035 RESID 60 (K): C 176.432 176.432 177.380 -0.948 RESID 60 (K): CA 57.260 57.260 58.131 -0.871 RESID 60 (K): CB 33.760 33.760 33.080 0.680 RESID 60 (K): H 7.455 7.455 8.013 -0.558 RESID 61 (N): N 117.140 117.140 116.727 0.413 RESID 61 (N): HA 4.686 4.686 5.158 -0.472 RESID 61 (N): CA 51.300 51.300 50.746 0.554 RESID 61 (N): CB 40.208 40.208 38.490 1.718 RESID 61 (N): H 7.368 7.368 7.728 -0.360 RESID 62 (P): HA 4.227 4.227 4.411 -0.184 RESID 62 (P): C 177.511 177.511 177.914 -0.403 RESID 62 (P): CA 65.430 65.430 64.977 0.453 RESID 62 (P): CB 31.800 31.800 32.053 -0.253 RESID 63 (Q): N 114.045 114.045 114.695 -0.650 RESID 63 (Q): HA 4.450 4.450 4.260 0.190 RESID 63 (Q): C 177.766 177.766 176.024 1.742 RESID 63 (Q): CA 56.200 56.200 56.641 -0.441 RESID 63 (Q): CB 28.200 28.200 28.895 -0.695 RESID 63 (Q): H 8.578 8.578 8.211 0.367 RESID 64 (K): N 119.960 119.960 120.248 -0.288 RESID 64 (K): HA 4.452 4.452 4.246 0.206 RESID 64 (K): C 176.151 176.151 175.335 0.816 RESID 64 (K): CA 55.660 55.660 55.752 -0.092 RESID 64 (K): CB 33.500 33.500 33.034 0.466 RESID 64 (K): H 7.628 7.628 7.799 -0.171 RESID 65 (N): N 120.139 120.139 118.226 1.913 RESID 65 (N): HA 4.807 4.807 4.709 0.098 RESID 65 (N): CA 54.070 54.070 52.379 1.691 RESID 65 (N): CB 38.070 38.070 39.703 -1.633 RESID 65 (N): H 8.936 8.936 8.516 0.420 RESID 66 (L): N 129.960 129.960 128.499 1.461 RESID 66 (L): HA 4.165 4.165 3.564 0.601 RESID 66 (L): C 176.948 176.948 177.670 -0.722 RESID 66 (L): CA 59.220 59.220 57.633 1.587 RESID 66 (L): CB 42.830 42.830 42.061 0.769 RESID 66 (L): H 8.939 8.939 8.514 0.425 RESID 67 (Y): N 115.770 115.770 116.018 -0.248 RESID 67 (Y): HA 4.077 4.077 4.334 -0.257 RESID 67 (Y): C 178.731 178.731 177.940 0.791 RESID 67 (Y): CA 61.277 61.277 58.616 2.661 RESID 67 (Y): CB 36.768 36.768 37.759 -0.991 RESID 67 (Y): H 9.409 9.409 8.061 1.348 RESID 68 (T): N 112.470 112.470 115.864 -3.394 RESID 68 (T): HA 4.268 4.268 4.076 0.192 RESID 68 (T): C 176.104 176.104 176.853 -0.749 RESID 68 (T): CA 64.650 64.650 65.997 -1.347 RESID 68 (T): CB 70.268 70.268 68.617 1.651 RESID 68 (T): H 8.076 8.076 8.198 -0.122 RESID 69 (F): N 123.660 123.660 119.796 3.864 RESID 69 (F): HA 2.811 2.811 4.557 -1.746 RESID 69 (F): C 176.290 176.290 176.549 -0.259 RESID 69 (F): CA 61.510 61.510 57.093 4.417 RESID 69 (F): CB 39.610 39.610 37.862 1.748 RESID 69 (F): H 7.969 7.969 7.840 0.129 RESID 70 (K): N 113.530 113.530 119.377 -5.847 RESID 70 (K): HA 3.757 3.757 4.174 -0.417 RESID 70 (K): C 176.269 176.269 177.716 -1.447 RESID 70 (K): CA 57.840 57.840 57.519 0.321 RESID 70 (K): CB 32.520 32.520 32.582 -0.062 RESID 70 (K): H 6.957 6.957 7.698 -0.741 RESID 71 (N): N 117.360 117.360 118.719 -1.359 RESID 71 (N): HA 4.652 4.652 4.606 0.046 RESID 71 (N): C 175.155 175.155 177.356 -2.201 RESID 71 (N): CA 53.273 53.273 55.338 -2.065 RESID 71 (N): CB 38.870 38.870 38.052 0.818 RESID 71 (N): H 7.488 7.488 7.922 -0.434 RESID 72 (Q): N 119.610 119.610 117.650 1.960 RESID 72 (Q): HA 4.202 4.202 4.254 -0.052 RESID 72 (Q): C 179.467 179.467 176.629 2.838 RESID 72 (Q): CA 56.160 56.160 57.518 -1.358 RESID 72 (Q): CB 29.460 29.460 28.447 1.014 RESID 72 (Q): H 7.611 7.611 8.242 -0.631 RESID 73 (A): N 125.130 125.130 121.122 4.008 RESID 73 (A): HA 4.198 4.198 4.314 -0.116 RESID 73 (A): C 177.907 177.907 178.527 -0.620 RESID 73 (A): CA 52.761 52.761 52.361 0.400 RESID 73 (A): CB 19.028 19.028 20.316 -1.288 RESID 73 (A): H 8.072 8.072 7.459 0.613 RESID 74 (S): N 115.100 115.100 111.882 3.218 RESID 74 (S): HA 4.344 4.344 3.894 0.450 RESID 74 (S): C 174.562 174.562 174.111 0.451 RESID 74 (S): CA 58.640 58.640 60.344 -1.704 RESID 74 (S): CB 63.660 63.660 62.838 0.822 RESID 74 (S): H 8.114 8.114 8.427 -0.313 RESID 75 (N): N 120.950 120.950 116.314 4.636 RESID 75 (N): HA 4.698 4.698 4.388 0.310 RESID 75 (N): C 174.790 174.790 174.879 -0.089 RESID 75 (N): CA 53.340 53.340 54.201 -0.861 RESID 75 (N): CB 38.980 38.980 38.536 0.444 RESID 75 (N): H 8.283 8.283 7.976 0.307 RESID 76 (D): N 120.550 120.550 120.243 0.307 RESID 76 (D): HA 4.603 4.603 4.567 0.036 RESID 76 (D): C 175.588 175.588 176.721 -1.133 RESID 76 (D): CA 53.940 53.940 55.099 -1.159 RESID 76 (D): CB 40.510 40.510 41.215 -0.705 RESID 76 (D): H 8.201 8.201 8.458 -0.257 RESID 77 (L): N 123.780 123.780 117.741 6.039 RESID 77 (L): HA 4.600 4.600 4.096 0.504 RESID 77 (L): CA 52.980 52.980 52.716 0.264 RESID 77 (L): CB 41.850 41.850 40.148 1.702 RESID 77 (L): H 8.021 8.021 7.806 0.215 RESID 78 (P): HA 4.417 4.417 4.492 -0.075 RESID 78 (P): C 176.058 176.058 175.731 0.327 RESID 78 (P): CA 63.260 63.260 62.744 0.516 RESID 78 (P): CB 31.956 31.956 32.412 -0.456 N HA C CA CB H RESID 3 (E): 2.054 0.302 -0.354 -0.685 0.005 -0.045 RESID 4 (S): 4.794 0.445 0.625 0.356 2.319 0.918 RESID 5 (A): 0.510 0.034 0.393 1.000 -0.970 -0.042 RESID 6 (K): 0.391 0.168 1.586 0.778 0.796 -0.350 RESID 7 (D): 0.848 -0.095 0.943 0.992 -0.487 0.121 RESID 8 (M): 1.319 0.065 1.120 -0.236 1.943 0.509 RESID 9 (T): -0.212 0.318 0.807 -0.485 2.071 1.663 RESID 10 (C): -4.179 0.439 0.238 -5.400 6.648 0.894 RESID 11 (Q): 1.740 -0.244 -0.425 0.170 0.558 0.370 RESID 12 (E): -2.372 -0.172 0.826 1.711 1.950 0.159 RESID 13 (F): -2.601 0.022 -1.618 -0.266 -0.083 -0.418 RESID 14 (I): 0.164 -0.066 1.049 -0.344 -0.589 0.091 RESID 15 (D): 0.965 -0.004 -1.620 0.278 -1.540 -0.241 RESID 16 (L): 3.553 -0.257 0.536 -0.081 0.722 -0.135 RESID 17 (N): -0.011 -0.145 ----- 0.830 0.964 -1.127 RESID 18 (P): ----- 0.003 1.374 0.672 0.736 ----- RESID 19 (K): -2.434 -0.110 -1.908 -0.589 2.942 -0.315 RESID 20 (A): -5.235 -0.086 -1.805 -2.120 3.703 0.616 RESID 21 (M): -1.574 -0.295 -0.181 1.530 0.588 -1.197 RESID 22 (T): -0.890 -0.101 ----- 1.035 -1.286 0.997 RESID 23 (P): ----- -0.648 0.246 -0.089 0.105 ----- RESID 24 (V): -3.153 -0.279 -0.050 2.237 0.545 -0.060 RESID 25 (A): 1.395 -0.581 -0.291 0.752 0.316 0.243 RESID 26 (W): -1.829 -1.006 1.240 4.604 -1.456 1.614 RESID 27 (W): -2.626 -0.157 -0.062 0.552 -0.416 -0.606 RESID 28 (M): 0.661 0.052 0.335 0.546 -2.076 -0.177 RESID 29 (L): -0.802 -0.446 0.730 -0.456 1.272 0.278 RESID 30 (H): -2.947 -0.295 1.462 -0.421 -1.865 -0.064 RESID 31 (E): 8.721 0.441 1.719 -0.428 -0.838 1.438 RESID 32 (E): -11.420 -0.854 -0.790 1.243 -2.946 0.821 RESID 33 (T): -11.596 0.243 0.496 -1.362 3.126 -0.807 RESID 34 (V): 1.718 0.372 -2.766 -0.556 0.542 -0.391 RESID 35 (Y): 3.413 0.068 ----- 1.148 0.991 -0.086 RESID 36 (K): 9.743 0.513 ----- -1.397 2.386 0.016 RESID 37 (G): 6.893 ----- -0.230 1.613 ----- -1.517 RESID 38 (G): 1.576 ----- 0.594 0.508 ----- 0.349 RESID 39 (D): 4.200 0.134 0.299 0.938 -0.378 -0.258 RESID 40 (T): -2.993 -0.645 -0.427 -0.679 4.052 -0.060 RESID 41 (V): 8.551 0.239 -2.028 0.600 -0.498 1.091 RESID 42 (T): 5.829 0.597 -1.643 -4.033 1.303 0.170 RESID 43 (L): -1.465 0.520 ----- 0.513 1.878 0.001 RESID 44 (N): 1.417 0.461 -0.368 -2.728 0.893 1.486 RESID 45 (E): -2.633 -0.010 0.356 -0.229 -0.383 -0.269 RESID 46 (T): 2.409 0.170 0.833 -0.890 -0.254 -0.142 RESID 47 (D): 2.191 -0.022 0.524 0.608 1.930 0.263 RESID 48 (L): -2.516 0.039 -3.134 -0.651 -0.323 -0.574 RESID 49 (T): -2.470 0.128 0.783 -1.345 0.659 -0.054 RESID 50 (Q): 0.815 0.062 -0.033 1.117 2.470 0.633 RESID 51 (I): -1.376 -0.457 ----- 3.177 -0.067 -0.176 RESID 52 (P): ----- -0.015 1.073 0.828 -0.169 ----- RESID 53 (K): -2.059 0.012 0.309 0.453 -0.099 -0.511 RESID 54 (V): 9.666 -1.083 0.383 0.664 -0.783 -0.291 RESID 55 (I): -0.697 -0.613 -0.362 2.030 0.120 0.146 RESID 56 (E): -2.652 -0.010 -0.792 -0.328 0.064 -0.673 RESID 57 (Y): 1.258 -0.089 1.216 0.672 0.873 -0.173 RESID 58 (C): -0.473 0.296 0.967 -9.148 4.599 0.679 RESID 59 (K): 0.792 -0.086 0.896 0.987 0.884 0.123 RESID 60 (K): -1.366 -0.035 -0.948 -0.871 0.680 -0.558 RESID 61 (N): 0.413 -0.472 ----- 0.554 1.718 -0.360 RESID 62 (P): ----- -0.184 -0.403 0.453 -0.253 ----- RESID 63 (Q): -0.650 0.190 1.742 -0.441 -0.695 0.367 RESID 64 (K): -0.288 0.206 0.816 -0.092 0.466 -0.171 RESID 65 (N): 1.913 0.098 ----- 1.691 -1.633 0.420 RESID 66 (L): 1.461 0.601 -0.722 1.587 0.769 0.425 RESID 67 (Y): -0.248 -0.257 0.791 2.661 -0.991 1.348 RESID 68 (T): -3.394 0.192 -0.749 -1.347 1.651 -0.122 RESID 69 (F): 3.864 -1.746 -0.259 4.417 1.748 0.129 RESID 70 (K): -5.847 -0.417 -1.447 0.321 -0.062 -0.741 RESID 71 (N): -1.359 0.046 -2.201 -2.065 0.818 -0.434 RESID 72 (Q): 1.960 -0.052 2.838 -1.358 1.014 -0.631 RESID 73 (A): 4.008 -0.116 -0.620 0.400 -1.288 0.613 RESID 74 (S): 3.218 0.450 0.451 -1.704 0.822 -0.313 RESID 75 (N): 4.636 0.310 -0.089 -0.861 0.444 0.307 RESID 76 (D): 0.307 0.036 -1.133 -1.159 -0.705 -0.257 RESID 77 (L): 6.039 0.504 ----- 0.264 1.702 0.215 RESID 78 (P): ----- -0.075 0.327 0.516 -0.456 ----- DATA CS_STAT_INFO N RMS: 3.878 ppm Count: 72 Average Difference: -0.410 +/- 3.884 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 79 Average Difference: 0.040 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 68 Average Difference: -0.013 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.842 ppm Count: 77 Average Difference: -0.047 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 75 Average Difference: -0.576 +/- 1.580 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 72 Average Difference: -0.079 +/- 0.636 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.440 118.440 118.137 0.303 RESID 2 (N): HA 4.660 4.660 4.590 0.070 RESID 2 (N): C 174.884 174.884 174.294 0.590 RESID 2 (N): CA 53.730 53.730 54.151 -0.421 RESID 2 (N): CB 38.500 38.500 38.193 0.307 RESID 2 (N): H 8.869 8.869 8.854 0.015 RESID 3 (E): N 121.390 121.390 121.017 0.373 RESID 3 (E): HA 4.416 4.416 4.571 -0.155 RESID 3 (E): C 175.916 175.916 175.933 -0.017 RESID 3 (E): CA 56.300 56.300 55.480 0.820 RESID 3 (E): CB 29.810 29.810 31.165 -1.355 RESID 3 (E): H 8.560 8.560 8.302 0.258 RESID 4 (S): N 118.190 118.190 118.973 -0.783 RESID 4 (S): HA 4.716 4.716 4.491 0.225 RESID 4 (S): C 175.686 175.686 174.482 1.204 RESID 4 (S): CA 57.890 57.890 57.346 0.544 RESID 4 (S): CB 65.080 65.080 62.900 2.180 RESID 4 (S): H 8.802 8.802 8.787 0.015 RESID 5 (A): N 128.990 128.990 128.190 0.800 RESID 5 (A): HA 4.142 4.142 3.985 0.157 RESID 5 (A): C 179.112 179.112 178.568 0.544 RESID 5 (A): CA 55.880 55.880 54.902 0.978 RESID 5 (A): CB 18.110 18.110 18.891 -0.781 RESID 5 (A): H 8.992 8.992 8.406 0.586 RESID 6 (K): N 114.810 114.810 114.703 0.107 RESID 6 (K): HA 3.221 3.221 2.449 0.772 RESID 6 (K): C 177.448 177.448 176.102 1.346 RESID 6 (K): CA 57.740 57.740 57.743 -0.003 RESID 6 (K): CB 31.830 31.830 31.696 0.134 RESID 6 (K): H 7.776 7.776 8.067 -0.291 RESID 7 (D): N 119.190 119.190 116.634 2.556 RESID 7 (D): HA 4.748 4.748 4.847 -0.099 RESID 7 (D): C 176.254 176.254 174.986 1.268 RESID 7 (D): CA 53.800 53.800 53.262 0.538 RESID 7 (D): CB 41.560 41.560 41.458 0.102 RESID 7 (D): H 7.744 7.744 7.631 0.113 RESID 8 (M): N 122.540 122.540 122.440 0.100 RESID 8 (M): HA 4.502 4.502 4.425 0.077 RESID 8 (M): C 176.932 176.932 175.766 1.166 RESID 8 (M): CA 56.390 56.390 56.548 -0.159 RESID 8 (M): CB 35.300 35.300 33.267 2.033 RESID 8 (M): H 7.925 7.925 7.453 0.472 RESID 9 (T): N 121.410 121.410 122.443 -1.033 RESID 9 (T): HA 4.794 4.794 4.286 0.508 RESID 9 (T): C 176.198 176.198 175.132 1.066 RESID 9 (T): CA 61.960 61.960 62.764 -0.804 RESID 9 (T): CB 72.200 72.200 70.216 1.984 RESID 9 (T): H 9.927 9.927 8.241 1.686 RESID 10 (C): N 121.150 121.150 125.908 -4.758 RESID 10 (C): HA 4.685 4.685 4.290 0.395 RESID 10 (C): C 177.324 177.324 177.079 0.245 RESID 10 (C): CA 56.970 56.970 62.386 -5.416 RESID 10 (C): CB 32.440 32.440 25.846 6.594 RESID 10 (C): H 9.765 9.765 8.868 0.897 RESID 11 (Q): N 121.360 121.360 119.840 1.520 RESID 11 (Q): HA 3.894 3.894 4.103 -0.209 RESID 11 (Q): C 176.902 176.902 177.630 -0.728 RESID 11 (Q): CA 58.680 58.680 58.505 0.175 RESID 11 (Q): CB 28.900 28.900 28.170 0.730 RESID 11 (Q): H 8.583 8.583 8.393 0.190 RESID 12 (E): N 117.090 117.090 119.402 -2.312 RESID 12 (E): HA 3.983 3.983 4.101 -0.118 RESID 12 (E): C 179.763 179.763 178.179 1.584 RESID 12 (E): CA 59.528 59.528 57.986 1.542 RESID 12 (E): CB 31.830 31.830 29.933 1.897 RESID 12 (E): H 7.867 7.867 7.739 0.128 RESID 13 (F): N 119.630 119.630 120.642 -1.012 RESID 13 (F): HA 4.269 4.269 4.227 0.042 RESID 13 (F): C 176.432 176.432 178.232 -1.800 RESID 13 (F): CA 61.150 61.150 61.165 -0.015 RESID 13 (F): CB 39.520 39.520 39.543 -0.023 RESID 13 (F): H 8.182 8.182 8.488 -0.306 RESID 14 (I): N 114.180 114.180 114.121 0.059 RESID 14 (I): HA 3.761 3.761 3.752 0.009 RESID 14 (I): C 177.089 177.089 175.791 1.298 RESID 14 (I): CA 63.030 63.030 62.987 0.043 RESID 14 (I): CB 36.740 36.740 37.055 -0.315 RESID 14 (I): H 8.191 8.191 8.077 0.114 RESID 15 (D): N 120.260 120.260 119.191 1.069 RESID 15 (D): HA 4.716 4.716 4.652 0.064 RESID 15 (D): C 174.697 174.697 176.472 -1.775 RESID 15 (D): CA 54.080 54.080 53.550 0.530 RESID 15 (D): CB 40.810 40.810 42.684 -1.874 RESID 15 (D): H 7.478 7.478 7.570 -0.092 RESID 16 (L): N 122.985 122.985 119.639 3.346 RESID 16 (L): HA 4.067 4.067 4.231 -0.164 RESID 16 (L): C 176.710 176.710 176.070 0.640 RESID 16 (L): CA 55.028 55.028 55.220 -0.192 RESID 16 (L): CB 43.370 43.370 42.588 0.782 RESID 16 (L): H 7.226 7.226 7.294 -0.068 RESID 17 (N): N 119.620 119.620 118.763 0.857 RESID 17 (N): HA 4.634 4.634 4.765 -0.131 RESID 17 (N): CA 52.048 52.048 50.919 1.129 RESID 17 (N): CB 39.480 39.480 38.558 0.922 RESID 17 (N): H 7.265 7.265 8.395 -1.130 RESID 18 (P): HA 4.137 4.137 4.229 -0.092 RESID 18 (P): C 179.247 179.247 177.569 1.678 RESID 18 (P): CA 65.370 65.370 64.411 0.959 RESID 18 (P): CB 32.610 32.610 31.949 0.661 RESID 19 (K): N 116.450 116.450 119.458 -3.008 RESID 19 (K): HA 3.856 3.856 4.079 -0.223 RESID 19 (K): C 176.995 176.995 178.882 -1.887 RESID 19 (K): CA 59.080 59.080 59.201 -0.121 RESID 19 (K): CB 34.940 34.940 32.152 2.788 RESID 19 (K): H 8.445 8.445 8.825 -0.380 RESID 20 (A): N 116.170 116.170 121.291 -5.121 RESID 20 (A): HA 4.255 4.255 4.500 -0.245 RESID 20 (A): C 177.511 177.511 179.351 -1.840 RESID 20 (A): CA 51.640 51.640 53.548 -1.908 RESID 20 (A): CB 21.660 21.660 18.073 3.587 RESID 20 (A): H 8.400 8.400 7.700 0.700 RESID 21 (M): N 117.850 117.850 118.728 -0.878 RESID 21 (M): HA 3.645 3.645 4.061 -0.416 RESID 21 (M): C 177.511 177.511 178.179 -0.668 RESID 21 (M): CA 61.418 61.418 59.908 1.510 RESID 21 (M): CB 33.220 33.220 32.534 0.686 RESID 21 (M): H 7.206 7.206 8.104 -0.898 RESID 22 (T): N 114.690 114.690 115.350 -0.660 RESID 22 (T): HA 4.115 4.115 4.303 -0.188 RESID 22 (T): CA 69.550 69.550 68.425 1.125 RESID 22 (T): CB 65.700 65.700 67.018 -1.318 RESID 22 (T): H 8.695 8.695 7.879 0.816 RESID 23 (P): HA 3.550 3.550 4.535 -0.985 RESID 23 (P): C 178.637 178.637 178.772 -0.135 RESID 23 (P): CA 65.770 65.770 66.060 -0.290 RESID 23 (P): CB 31.182 31.182 31.543 -0.361 RESID 24 (V): N 115.820 115.820 118.718 -2.898 RESID 24 (V): HA 3.675 3.675 4.080 -0.405 RESID 24 (V): C 177.464 177.464 177.316 0.148 RESID 24 (V): CA 67.490 67.490 65.252 2.238 RESID 24 (V): CB 31.970 31.970 31.890 0.080 RESID 24 (V): H 7.441 7.441 7.591 -0.150 RESID 25 (A): N 122.670 122.670 122.358 0.312 RESID 25 (A): HA 3.783 3.783 4.100 -0.317 RESID 25 (A): C 178.497 178.497 179.198 -0.701 RESID 25 (A): CA 55.620 55.620 55.118 0.502 RESID 25 (A): CB 18.852 18.852 18.389 0.463 RESID 25 (A): H 8.805 8.805 8.473 0.332 RESID 26 (W): N 118.270 118.270 121.346 -3.076 RESID 26 (W): HA 3.709 3.709 4.490 -0.781 RESID 26 (W): C 178.309 178.309 177.072 1.237 RESID 26 (W): CA 63.940 63.940 60.908 3.031 RESID 26 (W): CB 29.740 29.740 30.209 -0.469 RESID 26 (W): H 9.181 9.181 7.750 1.431 RESID 27 (W): N 119.740 119.740 121.734 -1.994 RESID 27 (W): HA 4.118 4.118 3.765 0.353 RESID 27 (W): C 177.511 177.511 178.155 -0.644 RESID 27 (W): CA 60.588 60.588 60.691 -0.103 RESID 27 (W): CB 30.021 30.021 29.689 0.332 RESID 27 (W): H 8.527 8.527 9.286 -0.759 RESID 28 (M): N 119.130 119.130 118.128 1.002 RESID 28 (M): HA 3.618 3.618 3.435 0.183 RESID 28 (M): C 177.587 177.587 177.930 -0.343 RESID 28 (M): CA 58.540 58.540 58.068 0.472 RESID 28 (M): CB 29.392 29.392 31.278 -1.886 RESID 28 (M): H 7.756 7.756 7.741 0.015 RESID 29 (L): N 117.820 117.820 117.105 0.715 RESID 29 (L): HA 3.559 3.559 3.863 -0.304 RESID 29 (L): C 179.417 179.417 175.956 3.461 RESID 29 (L): CA 57.043 57.043 56.327 0.716 RESID 29 (L): CB 42.676 42.676 41.833 0.843 RESID 29 (L): H 7.838 7.838 7.129 0.709 RESID 30 (H): N 113.790 113.790 114.654 -0.864 RESID 30 (H): HA 4.059 4.059 4.600 -0.541 RESID 30 (H): C 176.289 176.289 173.174 3.115 RESID 30 (H): CA 56.030 56.030 53.418 2.612 RESID 30 (H): CB 29.216 29.216 29.486 -0.271 RESID 30 (H): H 7.757 7.757 7.901 -0.144 RESID 31 (E): N 125.870 125.870 123.608 2.262 RESID 31 (E): HA 4.450 4.450 4.298 0.152 RESID 31 (E): C 176.775 176.775 177.747 -0.972 RESID 31 (E): CA 56.160 56.160 56.265 -0.105 RESID 31 (E): CB 28.386 28.386 30.613 -2.228 RESID 31 (E): H 8.916 8.916 8.490 0.426 RESID 32 (E): N 116.185 116.185 124.951 -8.766 RESID 32 (E): HA 3.563 3.563 4.193 -0.630 RESID 32 (E): C 174.994 174.994 177.342 -2.348 RESID 32 (E): CA 58.090 58.090 56.782 1.308 RESID 32 (E): CB 26.783 26.783 28.771 -1.988 RESID 32 (E): H 9.330 9.330 9.037 0.293 RESID 33 (T): N 110.202 110.202 113.357 -3.155 RESID 33 (T): HA 4.696 4.696 4.262 0.434 RESID 33 (T): C 173.529 173.529 173.918 -0.389 RESID 33 (T): CA 60.129 60.129 61.628 -1.499 RESID 33 (T): CB 71.864 71.864 67.644 4.221 RESID 33 (T): H 7.620 7.620 7.828 -0.208 RESID 34 (V): N 121.967 121.967 118.422 3.545 RESID 34 (V): HA 4.139 4.139 3.737 0.402 RESID 34 (V): C 172.579 172.579 174.505 -1.926 RESID 34 (V): CA 63.032 63.032 62.837 0.196 RESID 34 (V): CB 32.594 32.594 32.335 0.259 RESID 34 (V): H 8.308 8.308 7.491 0.817 RESID 35 (Y): N 129.550 129.550 124.183 5.367 RESID 35 (Y): HA 4.562 4.562 4.541 0.021 RESID 35 (Y): CA 58.660 58.660 59.082 -0.422 RESID 35 (Y): CB 39.520 39.520 38.920 0.600 RESID 35 (Y): H 8.610 8.610 8.481 0.129 RESID 36 (K): N 129.360 129.360 125.206 4.154 RESID 36 (K): HA 4.411 4.411 4.473 -0.062 RESID 36 (K): CA 55.626 55.626 55.476 0.150 RESID 36 (K): CB 32.790 32.790 35.488 -2.698 RESID 36 (K): H 8.509 8.509 7.846 0.663 RESID 37 (G): N 109.150 109.150 107.805 1.345 RESID 37 (G): C 174.428 174.428 173.945 0.483 RESID 37 (G): CA 46.427 46.427 45.199 1.228 RESID 37 (G): H 6.819 6.819 8.733 -1.914 RESID 38 (G): N 110.780 110.780 106.895 3.885 RESID 38 (G): C 174.108 174.108 171.932 2.176 RESID 38 (G): CA 44.972 44.972 44.884 0.088 RESID 38 (G): H 8.365 8.365 7.712 0.653 RESID 39 (D): N 120.800 120.800 118.239 2.561 RESID 39 (D): HA 4.789 4.789 4.770 0.019 RESID 39 (D): C 177.820 177.820 176.523 1.297 RESID 39 (D): CA 55.340 55.340 54.292 1.048 RESID 39 (D): CB 41.150 41.150 42.626 -1.476 RESID 39 (D): H 8.476 8.476 8.423 0.053 RESID 40 (T): N 111.201 111.201 119.839 -8.638 RESID 40 (T): HA 3.753 3.753 4.310 -0.557 RESID 40 (T): C 175.526 175.526 174.700 0.826 RESID 40 (T): CA 60.300 60.300 62.123 -1.823 RESID 40 (T): CB 71.278 71.278 67.152 4.126 RESID 40 (T): H 8.132 8.132 8.333 -0.201 RESID 41 (V): N 125.014 125.014 122.730 2.284 RESID 41 (V): HA 3.831 3.831 3.222 0.609 RESID 41 (V): C 174.100 174.100 176.283 -2.183 RESID 41 (V): CA 63.988 63.988 64.216 -0.228 RESID 41 (V): CB 30.465 30.465 30.914 -0.449 RESID 41 (V): H 8.278 8.278 7.638 0.640 RESID 42 (T): N 121.970 121.970 113.400 8.570 RESID 42 (T): HA 4.603 4.603 3.926 0.677 RESID 42 (T): C 172.978 172.978 174.512 -1.534 RESID 42 (T): CA 60.166 60.166 62.688 -2.522 RESID 42 (T): CB 70.588 70.588 69.438 1.150 RESID 42 (T): H 7.849 7.849 7.648 0.201 RESID 43 (L): N 122.979 122.979 122.610 0.369 RESID 43 (L): HA 5.041 5.041 4.339 0.702 RESID 43 (L): CA 55.072 55.072 54.752 0.320 RESID 43 (L): CB 42.661 42.661 40.785 1.876 RESID 43 (L): H 8.310 8.310 8.322 -0.012 RESID 44 (N): N 124.579 124.579 123.713 0.866 RESID 44 (N): HA 5.135 5.135 4.907 0.228 RESID 44 (N): C 175.736 175.736 175.788 -0.052 RESID 44 (N): CA 50.814 50.814 52.384 -1.570 RESID 44 (N): CB 40.280 40.280 40.100 0.180 RESID 44 (N): H 9.542 9.542 9.300 0.242 RESID 45 (E): N 118.210 118.210 120.930 -2.720 RESID 45 (E): HA 4.088 4.088 4.133 -0.045 RESID 45 (E): C 179.010 179.010 178.390 0.620 RESID 45 (E): CA 60.349 60.349 60.105 0.244 RESID 45 (E): CB 28.908 28.908 29.357 -0.449 RESID 45 (E): H 8.752 8.752 9.135 -0.383 RESID 46 (T): N 116.430 116.430 115.129 1.301 RESID 46 (T): HA 4.114 4.114 4.068 0.046 RESID 46 (T): C 176.994 176.994 176.063 0.931 RESID 46 (T): CA 66.260 66.260 67.198 -0.938 RESID 46 (T): CB 68.270 68.270 68.168 0.101 RESID 46 (T): H 8.043 8.043 8.339 -0.296 RESID 47 (D): N 124.380 124.380 122.796 1.584 RESID 47 (D): HA 4.344 4.344 4.493 -0.149 RESID 47 (D): C 178.914 178.914 178.402 0.512 RESID 47 (D): CA 58.630 58.630 57.481 1.149 RESID 47 (D): CB 42.350 42.350 40.325 2.025 RESID 47 (D): H 8.475 8.475 7.592 0.883 RESID 48 (L): N 116.889 116.889 119.354 -2.465 RESID 48 (L): HA 4.118 4.118 4.146 -0.028 RESID 48 (L): C 175.839 175.839 179.091 -3.252 RESID 48 (L): CA 57.432 57.432 57.936 -0.504 RESID 48 (L): CB 41.430 41.430 41.747 -0.317 RESID 48 (L): H 8.082 8.082 8.521 -0.439 RESID 49 (T): N 112.550 112.550 114.936 -2.386 RESID 49 (T): HA 4.310 4.310 4.177 0.133 RESID 49 (T): C 177.306 177.306 176.350 0.956 RESID 49 (T): CA 64.520 64.520 65.965 -1.445 RESID 49 (T): CB 69.525 69.525 68.963 0.562 RESID 49 (T): H 7.743 7.743 7.716 0.027 RESID 50 (Q): N 121.570 121.570 120.738 0.832 RESID 50 (Q): HA 4.344 4.344 4.308 0.036 RESID 50 (Q): C 178.308 178.308 178.222 0.086 RESID 50 (Q): CA 58.630 58.630 57.413 1.217 RESID 50 (Q): CB 30.850 30.850 28.425 2.425 RESID 50 (Q): H 8.519 8.519 8.081 0.438 RESID 51 (I): N 120.320 120.320 121.659 -1.339 RESID 51 (I): HA 3.573 3.573 3.949 -0.376 RESID 51 (I): CA 69.155 69.155 66.351 2.804 RESID 51 (I): CB 35.659 35.659 35.605 0.054 RESID 51 (I): H 8.663 8.663 8.774 -0.111 RESID 52 (P): HA 4.301 4.301 4.379 -0.078 RESID 52 (P): C 179.686 179.686 178.773 0.913 RESID 52 (P): CA 66.190 66.190 65.630 0.560 RESID 52 (P): CB 31.270 31.270 31.139 0.131 RESID 53 (K): N 116.520 116.520 118.453 -1.933 RESID 53 (K): HA 4.231 4.231 4.177 0.054 RESID 53 (K): C 179.475 179.475 179.188 0.287 RESID 53 (K): CA 59.017 59.017 58.633 0.384 RESID 53 (K): CB 31.796 31.796 31.838 -0.042 RESID 53 (K): H 7.016 7.016 7.518 -0.502 RESID 54 (V): N 125.220 125.220 116.116 9.104 RESID 54 (V): HA 3.022 3.022 3.948 -0.926 RESID 54 (V): C 177.692 177.692 177.647 0.045 RESID 54 (V): CA 65.860 65.860 65.285 0.575 RESID 54 (V): CB 30.623 30.623 31.179 -0.556 RESID 54 (V): H 8.068 8.068 8.273 -0.205 RESID 55 (I): N 119.943 119.943 121.778 -1.835 RESID 55 (I): HA 3.641 3.641 4.048 -0.407 RESID 55 (I): C 177.515 177.515 177.862 -0.347 RESID 55 (I): CA 66.896 66.896 65.551 1.345 RESID 55 (I): CB 38.500 38.500 38.007 0.493 RESID 55 (I): H 7.589 7.589 7.391 0.198 RESID 56 (E): N 118.310 118.310 120.915 -2.605 RESID 56 (E): HA 4.010 4.010 4.005 0.005 RESID 56 (E): C 178.518 178.518 179.186 -0.668 RESID 56 (E): CA 59.603 59.603 59.908 -0.305 RESID 56 (E): CB 29.776 29.776 29.645 0.131 RESID 56 (E): H 7.794 7.794 8.538 -0.744 RESID 57 (Y): N 120.510 120.510 119.510 1.000 RESID 57 (Y): HA 4.239 4.239 4.296 -0.057 RESID 57 (Y): C 178.919 178.919 177.990 0.929 RESID 57 (Y): CA 61.600 61.600 59.942 1.658 RESID 57 (Y): CB 39.060 39.060 37.786 1.274 RESID 57 (Y): H 8.495 8.495 8.605 -0.110 RESID 58 (C): N 117.760 117.760 117.808 -0.048 RESID 58 (C): HA 4.685 4.685 4.335 0.350 RESID 58 (C): C 177.217 177.217 176.591 0.626 RESID 58 (C): CA 52.020 52.020 61.671 -9.651 RESID 58 (C): CB 31.667 31.667 27.068 4.599 RESID 58 (C): H 8.672 8.672 7.829 0.843 RESID 59 (K): N 120.550 120.550 120.343 0.207 RESID 59 (K): HA 4.008 4.008 4.155 -0.147 RESID 59 (K): C 179.247 179.247 178.442 0.805 RESID 59 (K): CA 59.790 59.790 58.729 1.061 RESID 59 (K): CB 32.800 32.800 32.206 0.594 RESID 59 (K): H 8.481 8.481 8.360 0.121 RESID 60 (K): N 116.830 116.830 117.992 -1.162 RESID 60 (K): HA 4.166 4.166 4.277 -0.111 RESID 60 (K): C 176.432 176.432 177.304 -0.872 RESID 60 (K): CA 57.260 57.260 57.877 -0.617 RESID 60 (K): CB 33.760 33.760 33.307 0.453 RESID 60 (K): H 7.455 7.455 8.323 -0.868 RESID 61 (N): N 117.140 117.140 119.038 -1.898 RESID 61 (N): HA 4.686 4.686 5.235 -0.549 RESID 61 (N): CA 51.300 51.300 51.100 0.200 RESID 61 (N): CB 40.208 40.208 39.341 0.867 RESID 61 (N): H 7.368 7.368 7.953 -0.585 RESID 62 (P): HA 4.227 4.227 4.474 -0.247 RESID 62 (P): C 177.511 177.511 177.634 -0.123 RESID 62 (P): CA 65.430 65.430 64.783 0.647 RESID 62 (P): CB 31.800 31.800 32.127 -0.327 RESID 63 (Q): N 114.045 114.045 113.925 0.120 RESID 63 (Q): HA 4.450 4.450 4.182 0.268 RESID 63 (Q): C 177.766 177.766 176.078 1.688 RESID 63 (Q): CA 56.200 56.200 57.017 -0.817 RESID 63 (Q): CB 28.200 28.200 28.697 -0.497 RESID 63 (Q): H 8.578 8.578 8.347 0.231 RESID 64 (K): N 119.960 119.960 120.490 -0.530 RESID 64 (K): HA 4.452 4.452 4.194 0.258 RESID 64 (K): C 176.151 176.151 175.508 0.643 RESID 64 (K): CA 55.660 55.660 55.808 -0.148 RESID 64 (K): CB 33.500 33.500 32.961 0.539 RESID 64 (K): H 7.628 7.628 7.585 0.043 RESID 65 (N): N 120.139 120.139 117.898 2.241 RESID 65 (N): HA 4.807 4.807 4.487 0.320 RESID 65 (N): CA 54.070 54.070 53.301 0.769 RESID 65 (N): CB 38.070 38.070 39.347 -1.277 RESID 65 (N): H 8.936 8.936 8.260 0.676 RESID 66 (L): N 129.960 129.960 124.778 5.182 RESID 66 (L): HA 4.165 4.165 3.629 0.536 RESID 66 (L): C 176.948 176.948 177.343 -0.395 RESID 66 (L): CA 59.220 59.220 56.958 2.262 RESID 66 (L): CB 42.830 42.830 42.258 0.573 RESID 66 (L): H 8.939 8.939 8.242 0.697 RESID 67 (Y): N 115.770 115.770 115.423 0.347 RESID 67 (Y): HA 4.077 4.077 4.311 -0.234 RESID 67 (Y): C 178.731 178.731 177.873 0.858 RESID 67 (Y): CA 61.277 61.277 60.626 0.651 RESID 67 (Y): CB 36.768 36.768 38.390 -1.622 RESID 67 (Y): H 9.409 9.409 7.649 1.760 RESID 68 (T): N 112.470 112.470 116.720 -4.250 RESID 68 (T): HA 4.268 4.268 4.068 0.200 RESID 68 (T): C 176.104 176.104 176.497 -0.393 RESID 68 (T): CA 64.650 64.650 65.149 -0.499 RESID 68 (T): CB 70.268 70.268 68.481 1.787 RESID 68 (T): H 8.076 8.076 8.299 -0.223 RESID 69 (F): N 123.660 123.660 119.032 4.628 RESID 69 (F): HA 2.811 2.811 4.382 -1.571 RESID 69 (F): C 176.290 176.290 176.727 -0.437 RESID 69 (F): CA 61.510 61.510 57.350 4.160 RESID 69 (F): CB 39.610 39.610 37.671 1.939 RESID 69 (F): H 7.969 7.969 7.706 0.263 RESID 70 (K): N 113.530 113.530 120.293 -6.763 RESID 70 (K): HA 3.757 3.757 3.958 -0.201 RESID 70 (K): C 176.269 176.269 178.563 -2.294 RESID 70 (K): CA 57.840 57.840 58.301 -0.461 RESID 70 (K): CB 32.520 32.520 32.461 0.059 RESID 70 (K): H 6.957 6.957 7.939 -0.982 RESID 71 (N): N 117.360 117.360 117.887 -0.527 RESID 71 (N): HA 4.652 4.652 4.494 0.158 RESID 71 (N): C 175.155 175.155 177.005 -1.850 RESID 71 (N): CA 53.273 53.273 55.420 -2.147 RESID 71 (N): CB 38.870 38.870 38.420 0.450 RESID 71 (N): H 7.488 7.488 8.208 -0.720 RESID 72 (Q): N 119.610 119.610 117.437 2.173 RESID 72 (Q): HA 4.202 4.202 4.407 -0.205 RESID 72 (Q): C 179.467 179.467 176.613 2.854 RESID 72 (Q): CA 56.160 56.160 57.237 -1.077 RESID 72 (Q): CB 29.460 29.460 28.884 0.576 RESID 72 (Q): H 7.611 7.611 8.550 -0.939 RESID 73 (A): N 125.130 125.130 121.749 3.381 RESID 73 (A): HA 4.198 4.198 4.477 -0.279 RESID 73 (A): C 177.907 177.907 177.033 0.874 RESID 73 (A): CA 52.761 52.761 51.174 1.587 RESID 73 (A): CB 19.028 19.028 19.902 -0.874 RESID 73 (A): H 8.072 8.072 7.568 0.504 RESID 74 (S): N 115.100 115.100 116.410 -1.310 RESID 74 (S): HA 4.344 4.344 4.134 0.210 RESID 74 (S): C 174.562 174.562 174.368 0.194 RESID 74 (S): CA 58.640 58.640 59.113 -0.473 RESID 74 (S): CB 63.660 63.660 62.966 0.694 RESID 74 (S): H 8.114 8.114 8.193 -0.079 RESID 75 (N): N 120.950 120.950 124.852 -3.902 RESID 75 (N): HA 4.698 4.698 4.887 -0.189 RESID 75 (N): C 174.790 174.790 175.951 -1.161 RESID 75 (N): CA 53.340 53.340 53.637 -0.297 RESID 75 (N): CB 38.980 38.980 39.433 -0.453 RESID 75 (N): H 8.283 8.283 8.587 -0.304 RESID 76 (D): N 120.550 120.550 120.215 0.335 RESID 76 (D): HA 4.603 4.603 4.547 0.056 RESID 76 (D): C 175.588 175.588 175.216 0.372 RESID 76 (D): CA 53.940 53.940 55.640 -1.700 RESID 76 (D): CB 40.510 40.510 41.459 -0.949 RESID 76 (D): H 8.201 8.201 8.811 -0.610 RESID 77 (L): N 123.780 123.780 112.264 11.516 RESID 77 (L): HA 4.600 4.600 4.737 -0.137 RESID 77 (L): CA 52.980 52.980 49.681 3.300 RESID 77 (L): CB 41.850 41.850 41.658 0.192 RESID 77 (L): H 8.021 8.021 7.222 0.799 RESID 78 (P): HA 4.417 4.417 4.535 -0.118 RESID 78 (P): C 176.058 176.058 176.281 -0.223 RESID 78 (P): CA 63.260 63.260 62.269 0.991 RESID 78 (P): CB 31.956 31.956 32.537 -0.581 N HA C CA CB H RESID 3 (E): 0.373 -0.155 -0.017 0.820 -1.355 0.258 RESID 4 (S): -0.783 0.225 1.204 0.544 2.180 0.015 RESID 5 (A): 0.800 0.157 0.544 0.978 -0.781 0.586 RESID 6 (K): 0.107 0.772 1.346 -0.003 0.134 -0.291 RESID 7 (D): 2.556 -0.099 1.268 0.538 0.102 0.113 RESID 8 (M): 0.100 0.077 1.166 -0.159 2.033 0.472 RESID 9 (T): -1.033 0.508 1.066 -0.804 1.984 1.686 RESID 10 (C): -4.758 0.395 0.245 -5.416 6.594 0.897 RESID 11 (Q): 1.520 -0.209 -0.728 0.175 0.730 0.190 RESID 12 (E): -2.312 -0.118 1.584 1.542 1.897 0.128 RESID 13 (F): -1.012 0.042 -1.800 -0.015 -0.023 -0.306 RESID 14 (I): 0.059 0.009 1.298 0.043 -0.315 0.114 RESID 15 (D): 1.069 0.064 -1.775 0.530 -1.874 -0.092 RESID 16 (L): 3.346 -0.164 0.640 -0.192 0.782 -0.068 RESID 17 (N): 0.857 -0.131 ----- 1.129 0.922 -1.130 RESID 18 (P): ----- -0.092 1.678 0.959 0.661 ----- RESID 19 (K): -3.008 -0.223 -1.887 -0.121 2.788 -0.380 RESID 20 (A): -5.121 -0.245 -1.840 -1.908 3.587 0.700 RESID 21 (M): -0.878 -0.416 -0.668 1.510 0.686 -0.898 RESID 22 (T): -0.660 -0.188 ----- 1.125 -1.318 0.816 RESID 23 (P): ----- -0.985 -0.135 -0.290 -0.361 ----- RESID 24 (V): -2.898 -0.405 0.148 2.238 0.080 -0.150 RESID 25 (A): 0.312 -0.317 -0.701 0.502 0.463 0.332 RESID 26 (W): -3.076 -0.781 1.237 3.031 -0.469 1.431 RESID 27 (W): -1.994 0.353 -0.644 -0.103 0.332 -0.759 RESID 28 (M): 1.002 0.183 -0.343 0.472 -1.886 0.015 RESID 29 (L): 0.715 -0.304 3.461 0.716 0.843 0.709 RESID 30 (H): -0.864 -0.541 3.115 2.612 -0.271 -0.144 RESID 31 (E): 2.262 0.152 -0.972 -0.105 -2.228 0.426 RESID 32 (E): -8.766 -0.630 -2.348 1.308 -1.988 0.293 RESID 33 (T): -3.155 0.434 -0.389 -1.499 4.221 -0.208 RESID 34 (V): 3.545 0.402 -1.926 0.196 0.259 0.817 RESID 35 (Y): 5.367 0.021 ----- -0.422 0.600 0.129 RESID 36 (K): 4.154 -0.062 ----- 0.150 -2.698 0.663 RESID 37 (G): 1.345 ----- 0.483 1.228 ----- -1.914 RESID 38 (G): 3.885 ----- 2.176 0.088 ----- 0.653 RESID 39 (D): 2.561 0.019 1.297 1.048 -1.476 0.053 RESID 40 (T): -8.638 -0.557 0.826 -1.823 4.126 -0.201 RESID 41 (V): 2.284 0.609 -2.183 -0.228 -0.449 0.640 RESID 42 (T): 8.570 0.677 -1.534 -2.522 1.150 0.201 RESID 43 (L): 0.369 0.702 ----- 0.320 1.876 -0.012 RESID 44 (N): 0.866 0.228 -0.052 -1.570 0.180 0.242 RESID 45 (E): -2.720 -0.045 0.620 0.244 -0.449 -0.383 RESID 46 (T): 1.301 0.046 0.931 -0.938 0.101 -0.296 RESID 47 (D): 1.584 -0.149 0.512 1.149 2.025 0.883 RESID 48 (L): -2.465 -0.028 -3.252 -0.504 -0.317 -0.439 RESID 49 (T): -2.386 0.133 0.956 -1.445 0.562 0.027 RESID 50 (Q): 0.832 0.036 0.086 1.217 2.425 0.438 RESID 51 (I): -1.339 -0.376 ----- 2.804 0.054 -0.111 RESID 52 (P): ----- -0.078 0.913 0.560 0.131 ----- RESID 53 (K): -1.933 0.054 0.287 0.384 -0.042 -0.502 RESID 54 (V): 9.104 -0.926 0.045 0.575 -0.556 -0.205 RESID 55 (I): -1.835 -0.407 -0.347 1.345 0.493 0.198 RESID 56 (E): -2.605 0.005 -0.668 -0.305 0.131 -0.744 RESID 57 (Y): 1.000 -0.057 0.929 1.658 1.274 -0.110 RESID 58 (C): -0.048 0.350 0.626 -9.651 4.599 0.843 RESID 59 (K): 0.207 -0.147 0.805 1.061 0.594 0.121 RESID 60 (K): -1.162 -0.111 -0.872 -0.617 0.453 -0.868 RESID 61 (N): -1.898 -0.549 ----- 0.200 0.867 -0.585 RESID 62 (P): ----- -0.247 -0.123 0.647 -0.327 ----- RESID 63 (Q): 0.120 0.268 1.688 -0.817 -0.497 0.231 RESID 64 (K): -0.530 0.258 0.643 -0.148 0.539 0.043 RESID 65 (N): 2.241 0.320 ----- 0.769 -1.277 0.676 RESID 66 (L): 5.182 0.536 -0.395 2.262 0.573 0.697 RESID 67 (Y): 0.347 -0.234 0.858 0.651 -1.622 1.760 RESID 68 (T): -4.250 0.200 -0.393 -0.499 1.787 -0.223 RESID 69 (F): 4.628 -1.571 -0.437 4.160 1.939 0.263 RESID 70 (K): -6.763 -0.201 -2.294 -0.461 0.059 -0.982 RESID 71 (N): -0.527 0.158 -1.850 -2.147 0.450 -0.720 RESID 72 (Q): 2.173 -0.205 2.854 -1.077 0.576 -0.939 RESID 73 (A): 3.381 -0.279 0.874 1.587 -0.874 0.504 RESID 74 (S): -1.310 0.210 0.194 -0.473 0.694 -0.079 RESID 75 (N): -3.902 -0.189 -1.161 -0.297 -0.453 -0.304 RESID 76 (D): 0.335 0.056 0.372 -1.700 -0.949 -0.610 RESID 77 (L): 11.516 -0.137 ----- 3.300 0.192 0.799 RESID 78 (P): ----- -0.118 -0.223 0.991 -0.581 ----- DATA CS_STAT_INFO N RMS: 3.445 ppm Count: 72 Average Difference: -0.106 +/- 3.468 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 79 Average Difference: 0.037 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.327 ppm Count: 68 Average Difference: -0.112 +/- 1.332 ppm DATA CS_STAT_INFO CA RMS: 1.795 ppm Count: 77 Average Difference: -0.139 +/- 1.802 ppm DATA CS_STAT_INFO CB RMS: 1.657 ppm Count: 75 Average Difference: -0.461 +/- 1.602 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 72 Average Difference: -0.075 +/- 0.639 ppm