For BMRB entry 17762: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 120.882 5.237 RESID 2 (E): HA 4.370 4.370 4.488 -0.118 RESID 2 (E): CA 53.440 53.440 55.651 -2.211 RESID 2 (E): CB 29.147 29.147 31.064 -1.917 RESID 2 (E): H 8.448 8.448 8.527 -0.079 RESID 3 (S): N 124.530 124.530 118.733 5.797 RESID 3 (S): HA 4.500 4.500 4.397 0.103 RESID 3 (S): CA 54.907 54.907 57.777 -2.870 RESID 3 (S): CB 62.511 62.511 61.897 0.614 RESID 3 (S): H 8.755 8.755 8.655 0.100 RESID 4 (A): N 125.341 125.341 124.611 0.730 RESID 4 (A): HA 4.216 4.216 3.843 0.373 RESID 4 (A): CA 52.858 52.858 54.548 -1.690 RESID 4 (A): CB 15.389 15.389 17.202 -1.813 RESID 4 (A): H 8.961 8.961 8.278 0.683 RESID 5 (A): N 121.896 121.896 122.795 -0.899 RESID 5 (A): HA 4.375 4.375 4.245 0.130 RESID 5 (A): CA 52.565 52.565 55.381 -2.816 RESID 5 (A): CB 15.974 15.974 18.564 -2.590 RESID 5 (A): H 8.659 8.659 8.382 0.277 RESID 6 (A): N 123.734 123.734 121.110 2.624 RESID 6 (A): HA 4.216 4.216 4.072 0.144 RESID 6 (A): CA 52.272 52.272 55.177 -2.905 RESID 6 (A): CB 15.389 15.389 17.977 -2.588 RESID 6 (A): H 8.009 8.009 8.624 -0.615 RESID 7 (K): N 123.118 123.118 119.845 3.273 RESID 7 (K): HA 4.025 4.025 4.075 -0.050 RESID 7 (K): CA 57.834 57.834 58.778 -0.944 RESID 7 (K): CB 29.732 29.732 32.166 -2.434 RESID 7 (K): H 8.737 8.737 7.622 1.115 RESID 8 (F): N 120.604 120.604 121.820 -1.216 RESID 8 (F): HA 4.388 4.388 4.141 0.247 RESID 8 (F): CA 59.298 59.298 61.013 -1.715 RESID 8 (F): CB 36.465 36.465 38.557 -2.092 RESID 8 (F): H 8.058 8.058 8.687 -0.629 RESID 9 (E): N 119.978 119.978 119.042 0.936 RESID 9 (E): HA 3.742 3.742 3.228 0.514 RESID 9 (E): CA 58.127 58.127 59.007 -0.880 RESID 9 (E): CB 35.001 35.001 29.434 5.567 RESID 9 (E): H 7.922 7.922 8.442 -0.520 RESID 10 (R): N 120.914 120.914 116.966 3.948 RESID 10 (R): HA 4.197 4.197 3.981 0.216 RESID 10 (R): CA 56.663 56.663 57.555 -0.892 RESID 10 (R): CB 27.683 27.683 29.597 -1.914 RESID 10 (R): H 8.323 8.323 8.123 0.200 RESID 11 (Q): N 112.201 112.201 114.333 -2.132 RESID 11 (Q): HA 3.787 3.787 4.021 -0.234 RESID 11 (Q): CA 55.492 55.492 57.582 -2.090 RESID 11 (Q): CB 26.805 26.805 29.393 -2.588 RESID 11 (Q): H 8.425 8.425 7.932 0.493 RESID 12 (H): N 106.607 106.607 115.850 -9.243 RESID 12 (H): HA 4.943 4.943 4.464 0.479 RESID 12 (H): CA 52.272 52.272 56.265 -3.993 RESID 12 (H): CB 27.680 27.680 32.877 -5.197 RESID 12 (H): H 7.708 7.708 7.720 -0.012 RESID 13 (M): N 117.217 117.217 121.966 -4.749 RESID 13 (M): HA 5.460 5.460 4.365 1.095 RESID 13 (M): CA 50.516 50.516 52.000 -1.484 RESID 13 (M): CB 27.098 27.098 30.433 -3.335 RESID 13 (M): H 8.037 8.037 7.931 0.106 RESID 14 (D): N 123.910 123.910 126.887 -2.977 RESID 14 (D): HA 5.024 5.024 4.096 0.928 RESID 14 (D): CA 51.101 51.101 56.342 -5.241 RESID 14 (D): CB 37.636 37.636 41.287 -3.651 RESID 14 (D): H 8.805 8.805 8.339 0.466 RESID 15 (S): N 121.832 121.832 110.055 11.777 RESID 15 (S): HA 4.202 4.202 3.951 0.251 RESID 15 (S): CA 58.127 58.127 59.344 -1.217 RESID 15 (S): CB 61.347 61.347 63.142 -1.795 RESID 15 (S): H 8.943 8.943 7.802 1.141 RESID 16 (G): N 111.703 111.703 108.826 2.877 RESID 16 (G): CA 42.905 42.905 44.925 -2.020 RESID 16 (G): H 8.586 8.586 8.150 0.436 RESID 17 (N): N 119.334 119.334 121.175 -1.841 RESID 17 (N): HA 4.660 4.660 4.671 -0.011 RESID 17 (N): CA 50.223 50.223 54.179 -3.956 RESID 17 (N): CB 37.346 37.346 38.753 -1.407 RESID 17 (N): H 7.983 7.983 8.485 -0.502 RESID 18 (S): N 117.557 117.557 118.696 -1.139 RESID 18 (S): HA 4.187 4.187 4.684 -0.497 RESID 18 (S): CA 53.443 53.443 56.883 -3.440 RESID 18 (S): CB 60.468 60.468 64.230 -3.762 RESID 18 (S): H 8.291 8.291 8.362 -0.071 RESID 19 (P): HA 4.204 4.204 4.775 -0.571 RESID 19 (P): CA 60.468 60.468 62.630 -2.162 RESID 19 (P): CB 29.147 29.147 30.398 -1.250 RESID 20 (S): N 115.589 115.589 117.507 -1.918 RESID 20 (S): HA 4.370 4.370 4.538 -0.168 RESID 20 (S): CA 54.907 54.907 57.377 -2.470 RESID 20 (S): CB 61.347 61.347 64.965 -3.618 RESID 20 (S): H 8.118 8.118 7.977 0.141 RESID 21 (S): N 118.787 118.787 116.579 2.208 RESID 21 (S): HA 4.398 4.398 4.028 0.370 RESID 21 (S): CA 56.370 56.370 60.302 -3.932 RESID 21 (S): CB 61.639 61.639 62.607 -0.968 RESID 21 (S): H 8.406 8.406 8.668 -0.262 RESID 22 (S): N 116.967 116.967 112.580 4.387 RESID 22 (S): HA 4.579 4.579 4.436 0.143 RESID 22 (S): CA 56.076 56.076 59.137 -3.061 RESID 22 (S): CB 61.054 61.054 62.514 -1.460 RESID 22 (S): H 8.278 8.278 8.366 -0.088 RESID 23 (S): N 119.166 119.166 122.612 -3.446 RESID 23 (S): HA 4.520 4.520 4.172 0.348 RESID 23 (S): CA 57.956 57.956 61.044 -3.088 RESID 23 (S): CB 61.639 61.639 62.689 -1.050 RESID 23 (S): H 8.376 8.376 8.547 -0.171 RESID 24 (N): N 120.511 120.511 121.393 -0.882 RESID 24 (N): HA 4.940 4.940 4.302 0.638 RESID 24 (N): CA 50.516 50.516 56.608 -6.092 RESID 24 (N): CB 36.758 36.758 37.676 -0.918 RESID 24 (N): H 8.483 8.483 7.704 0.779 RESID 25 (Y): N 121.549 121.549 118.648 2.901 RESID 25 (Y): HA 3.941 3.941 4.253 -0.312 RESID 25 (Y): CA 59.883 59.883 61.203 -1.320 RESID 25 (Y): CB 36.465 36.465 37.019 -0.554 RESID 25 (Y): H 7.765 7.765 7.164 0.601 RESID 26 (C): N 115.301 115.301 118.523 -3.222 RESID 26 (C): HA 3.784 3.784 3.542 0.242 RESID 26 (C): CA 59.005 59.005 62.842 -3.837 RESID 26 (C): CB 37.636 37.636 25.773 11.863 RESID 26 (C): H 7.800 7.800 7.849 -0.049 RESID 27 (N): N 120.386 120.386 117.460 2.926 RESID 27 (N): HA 4.376 4.376 4.457 -0.081 RESID 27 (N): CA 53.736 53.736 56.441 -2.705 RESID 27 (N): CB 34.416 34.416 38.461 -4.045 RESID 27 (N): H 7.774 7.774 8.311 -0.537 RESID 28 (L): N 120.114 120.114 122.971 -2.857 RESID 28 (L): HA 4.085 4.085 4.039 0.046 RESID 28 (L): CA 55.199 55.199 58.436 -3.237 RESID 28 (L): CB 39.978 39.978 41.409 -1.431 RESID 28 (L): H 7.434 7.434 8.711 -1.277 RESID 29 (M): N 118.101 118.101 118.367 -0.266 RESID 29 (M): HA 4.189 4.189 3.932 0.257 RESID 29 (M): CA 53.443 53.443 59.413 -5.970 RESID 29 (M): CB 28.269 28.269 32.563 -4.294 RESID 29 (M): H 8.474 8.474 8.675 -0.201 RESID 30 (M): N 116.980 116.980 118.037 -1.057 RESID 30 (M): HA 4.308 4.308 4.017 0.291 RESID 30 (M): CA 54.614 54.614 58.203 -3.589 RESID 30 (M): CB 27.098 27.098 30.871 -3.773 RESID 30 (M): H 8.672 8.672 7.754 0.918 RESID 31 (C): N 116.217 116.217 120.057 -3.840 RESID 31 (C): HA 4.713 4.713 4.169 0.544 RESID 31 (C): CA 55.786 55.786 62.565 -6.779 RESID 31 (C): CB 39.392 39.392 27.749 11.643 RESID 31 (C): H 6.592 6.592 8.759 -2.167 RESID 32 (C): N 124.056 124.056 120.201 3.855 RESID 32 (C): HA 4.410 4.410 4.049 0.361 RESID 32 (C): CA 56.078 56.078 62.365 -6.287 RESID 32 (C): CB 37.343 37.343 27.975 9.368 RESID 32 (C): H 9.448 9.448 8.750 0.698 RESID 33 (R): N 116.829 116.829 117.780 -0.951 RESID 33 (R): HA 4.467 4.467 4.438 0.029 RESID 33 (R): CA 50.809 50.809 54.623 -3.814 RESID 33 (R): CB 26.220 26.220 30.013 -3.793 RESID 33 (R): H 8.099 8.099 8.117 -0.018 RESID 34 (K): N 111.068 111.068 118.812 -7.744 RESID 34 (K): HA 4.360 4.360 4.137 0.223 RESID 34 (K): CA 54.321 54.321 57.193 -2.872 RESID 34 (K): CB 25.634 25.634 30.385 -4.751 RESID 34 (K): H 7.690 7.690 8.057 -0.367 RESID 35 (M): N 116.639 116.639 114.631 2.008 RESID 35 (M): HA 4.749 4.749 4.504 0.245 RESID 35 (M): CA 53.443 53.443 55.244 -1.801 RESID 35 (M): CB 30.903 30.903 32.401 -1.498 RESID 35 (M): H 8.195 8.195 8.445 -0.250 RESID 36 (T): N 107.641 107.641 113.533 -5.892 RESID 36 (T): HA 5.292 5.292 4.349 0.943 RESID 36 (T): CA 58.127 58.127 62.030 -3.903 RESID 36 (T): CB 66.030 66.030 67.010 -0.980 RESID 36 (T): H 7.562 7.562 7.893 -0.331 RESID 37 (Q): N 121.079 121.079 121.984 -0.905 RESID 37 (Q): HA 4.554 4.554 4.475 0.079 RESID 37 (Q): CA 52.858 52.858 55.923 -3.065 RESID 37 (Q): CB 26.220 26.220 29.488 -3.268 RESID 37 (Q): H 7.334 7.334 7.795 -0.461 RESID 38 (G): N 118.390 118.390 108.827 9.563 RESID 38 (G): CA 43.783 43.783 46.995 -3.212 RESID 38 (G): H 8.345 8.345 8.713 -0.368 RESID 39 (K): N 116.961 116.961 118.654 -1.693 RESID 39 (K): HA 3.555 3.555 4.231 -0.676 RESID 39 (K): CA 52.272 52.272 53.474 -1.202 RESID 39 (K): CB 31.196 31.196 34.272 -3.076 RESID 39 (K): H 7.222 7.222 7.435 -0.213 RESID 40 (C): N 119.480 119.480 118.538 0.942 RESID 40 (C): HA 4.787 4.787 5.043 -0.256 RESID 40 (C): CA 50.809 50.809 55.927 -5.118 RESID 40 (C): CB 34.101 34.101 28.694 5.407 RESID 40 (C): H 8.891 8.891 8.898 -0.007 RESID 41 (K): N 130.320 130.320 122.735 7.585 RESID 41 (K): HA 4.550 4.550 4.712 -0.162 RESID 41 (K): CA 53.443 53.443 53.691 -0.248 RESID 41 (K): CB 31.489 31.489 31.855 -0.366 RESID 41 (K): H 7.902 7.902 8.597 -0.695 RESID 42 (P): HA 4.600 4.600 4.263 0.337 RESID 42 (P): CA 63.981 63.981 64.356 -0.375 RESID 42 (P): CB 29.732 29.732 32.202 -2.470 RESID 43 (V): N 111.738 111.738 111.718 0.020 RESID 43 (V): HA 5.302 5.302 5.205 0.097 RESID 43 (V): CA 56.663 56.663 59.237 -2.574 RESID 43 (V): CB 32.952 32.952 36.185 -3.233 RESID 43 (V): H 6.967 6.967 7.514 -0.547 RESID 44 (N): N 120.558 120.558 120.028 0.530 RESID 44 (N): HA 4.770 4.770 4.995 -0.225 RESID 44 (N): CA 51.687 51.687 53.138 -1.451 RESID 44 (N): CB 41.734 41.734 41.748 -0.014 RESID 44 (N): H 8.741 8.741 9.332 -0.591 RESID 45 (T): N 120.658 120.658 121.578 -0.920 RESID 45 (T): HA 5.142 5.142 4.602 0.540 RESID 45 (T): CA 59.005 59.005 62.252 -3.247 RESID 45 (T): CB 68.079 68.079 68.763 -0.684 RESID 45 (T): H 6.938 6.938 8.688 -1.750 RESID 46 (F): N 125.168 125.168 127.433 -2.265 RESID 46 (F): HA 4.916 4.916 4.468 0.448 RESID 46 (F): CA 54.321 54.321 55.261 -0.940 RESID 46 (F): CB 26.692 26.692 38.980 -12.288 RESID 46 (F): H 9.318 9.318 9.055 0.263 RESID 47 (V): N 121.430 121.430 122.009 -0.579 RESID 47 (V): HA 4.212 4.212 4.208 0.004 RESID 47 (V): CA 59.280 59.280 62.427 -3.147 RESID 47 (V): CB 30.025 30.025 32.053 -2.028 RESID 47 (V): H 9.333 9.333 8.782 0.551 RESID 48 (H): N 125.243 125.243 125.245 -0.002 RESID 48 (H): HA 5.314 5.314 4.750 0.564 RESID 48 (H): CA 51.979 51.979 55.325 -3.346 RESID 48 (H): CB 25.634 25.634 30.305 -4.671 RESID 48 (H): H 8.772 8.772 9.184 -0.412 RESID 49 (E): N 117.070 117.070 121.286 -4.216 RESID 49 (E): HA 4.763 4.763 4.544 0.219 RESID 49 (E): CA 51.101 51.101 54.284 -3.183 RESID 49 (E): CB 28.269 28.269 33.145 -4.876 RESID 49 (E): H 6.558 6.558 7.331 -0.773 RESID 50 (S): N 117.468 117.468 117.956 -0.488 RESID 50 (S): HA 4.240 4.240 4.378 -0.138 RESID 50 (S): CA 55.199 55.199 59.180 -3.981 RESID 50 (S): CB 61.932 61.932 62.836 -0.904 RESID 50 (S): H 9.589 9.589 8.746 0.843 RESID 51 (L): N 124.046 124.046 129.442 -5.396 RESID 51 (L): HA 4.088 4.088 3.903 0.185 RESID 51 (L): CA 55.785 55.785 58.256 -2.471 RESID 51 (L): CB 38.514 38.514 42.007 -3.493 RESID 51 (L): H 8.783 8.783 8.524 0.259 RESID 52 (A): N 120.494 120.494 119.764 0.730 RESID 52 (A): HA 3.959 3.959 3.955 0.004 RESID 52 (A): CA 52.858 52.858 55.014 -2.155 RESID 52 (A): CB 15.682 15.682 17.641 -1.959 RESID 52 (A): H 8.462 8.462 8.207 0.255 RESID 53 (D): N 120.265 120.265 118.725 1.540 RESID 53 (D): HA 4.372 4.372 4.369 0.003 RESID 53 (D): CA 54.907 54.907 57.562 -2.655 RESID 53 (D): CB 37.050 37.050 40.855 -3.804 RESID 53 (D): H 7.835 7.835 7.886 -0.051 RESID 54 (V): N 121.771 121.771 120.363 1.408 RESID 54 (V): HA 3.703 3.703 3.577 0.126 RESID 54 (V): CA 64.274 64.274 66.918 -2.644 RESID 54 (V): CB 29.147 29.147 31.497 -2.350 RESID 54 (V): H 7.879 7.879 7.532 0.347 RESID 55 (K): N 119.973 119.973 117.631 2.342 RESID 55 (K): HA 3.641 3.641 3.975 -0.334 RESID 55 (K): CA 57.839 57.839 59.728 -1.889 RESID 55 (K): CB 29.732 29.732 31.905 -2.173 RESID 55 (K): H 9.000 9.000 7.727 1.273 RESID 56 (A): N 120.213 120.213 123.838 -3.625 RESID 56 (A): HA 4.015 4.015 4.252 -0.237 RESID 56 (A): CA 51.394 51.394 54.567 -3.173 RESID 56 (A): CB 14.803 14.803 18.531 -3.728 RESID 56 (A): H 7.534 7.534 7.727 -0.193 RESID 57 (V): N 121.006 121.006 120.157 0.849 RESID 57 (V): HA 3.203 3.203 3.586 -0.383 RESID 57 (V): CA 63.396 63.396 67.002 -3.606 RESID 57 (V): CB 28.561 28.561 30.790 -2.228 RESID 57 (V): H 7.575 7.575 8.571 -0.996 RESID 58 (C): N 113.037 113.037 117.318 -4.281 RESID 58 (C): HA 3.520 3.520 3.979 -0.460 RESID 58 (C): CA 51.979 51.979 61.476 -9.497 RESID 58 (C): CB 36.465 36.465 26.524 9.941 RESID 58 (C): H 6.809 6.809 8.216 -1.407 RESID 59 (S): N 113.164 113.164 113.832 -0.668 RESID 59 (S): HA 4.569 4.569 4.325 0.244 RESID 59 (S): CA 55.785 55.785 58.251 -2.466 RESID 59 (S): CB 61.054 61.054 63.208 -2.154 RESID 59 (S): H 7.480 7.480 7.905 -0.425 RESID 60 (Q): N 124.351 124.351 121.629 2.722 RESID 60 (Q): HA 4.599 4.599 4.499 0.100 RESID 60 (Q): CA 52.565 52.565 56.547 -3.982 RESID 60 (Q): CB 22.414 22.414 31.000 -8.586 RESID 60 (Q): H 7.702 7.702 7.941 -0.239 RESID 61 (K): N 122.353 122.353 121.388 0.965 RESID 61 (K): HA 4.261 4.261 4.562 -0.301 RESID 61 (K): CA 54.614 54.614 55.133 -0.519 RESID 61 (K): CB 31.489 31.489 33.662 -2.173 RESID 61 (K): H 7.540 7.540 8.273 -0.733 RESID 62 (K): N 129.878 129.878 128.636 1.242 RESID 62 (K): HA 4.050 4.050 4.242 -0.192 RESID 62 (K): CA 54.907 54.907 57.421 -2.514 RESID 62 (K): CB 30.318 30.318 32.746 -2.428 RESID 62 (K): H 8.408 8.408 8.874 -0.466 RESID 63 (V): N 121.631 121.631 124.203 -2.572 RESID 63 (V): HA 4.516 4.516 4.489 0.027 RESID 63 (V): CA 56.663 56.663 59.495 -2.832 RESID 63 (V): CB 33.538 33.538 34.562 -1.024 RESID 63 (V): H 8.317 8.317 8.667 -0.350 RESID 64 (T): N 116.885 116.885 120.015 -3.130 RESID 64 (T): HA 4.296 4.296 4.275 0.021 RESID 64 (T): CA 60.468 60.468 62.761 -2.292 RESID 64 (T): CB 67.201 67.201 67.936 -0.735 RESID 64 (T): H 7.965 7.965 8.240 -0.275 RESID 65 (C): N 124.789 124.789 124.674 0.115 RESID 65 (C): HA 4.407 4.407 4.231 0.176 RESID 65 (C): CA 51.101 51.101 59.528 -8.427 RESID 65 (C): CB 36.465 36.465 28.387 8.078 RESID 65 (C): H 8.790 8.790 8.278 0.512 RESID 66 (K): N 128.070 128.070 122.817 5.253 RESID 66 (K): HA 3.993 3.993 4.131 -0.138 RESID 66 (K): CA 56.663 56.663 57.459 -0.796 RESID 66 (K): CB 28.854 28.854 29.778 -0.924 RESID 66 (K): H 10.959 10.959 8.781 2.178 RESID 67 (D): N 117.000 117.000 118.417 -1.417 RESID 67 (D): HA 4.459 4.459 4.591 -0.132 RESID 67 (D): CA 50.809 50.809 55.000 -4.191 RESID 67 (D): CB 37.636 37.636 41.121 -3.485 RESID 67 (D): H 8.021 8.021 8.351 -0.330 RESID 68 (G): N 108.831 108.831 108.198 0.633 RESID 68 (G): CA 42.612 42.612 44.975 -2.364 RESID 68 (G): H 8.029 8.029 8.228 -0.199 RESID 69 (Q): N 120.061 120.061 120.045 0.016 RESID 69 (Q): HA 4.357 4.357 4.575 -0.218 RESID 69 (Q): CA 54.264 54.264 55.547 -1.283 RESID 69 (Q): CB 27.683 27.683 30.004 -2.321 RESID 69 (Q): H 8.115 8.115 8.658 -0.543 RESID 70 (T): N 112.531 112.531 113.223 -0.692 RESID 70 (T): HA 4.475 4.475 3.887 0.588 RESID 70 (T): CA 58.712 58.712 64.427 -5.715 RESID 70 (T): CB 67.201 67.201 67.429 -0.228 RESID 70 (T): H 8.553 8.553 8.615 -0.062 RESID 71 (N): N 119.619 119.619 118.498 1.121 RESID 71 (N): HA 4.847 4.847 4.562 0.285 RESID 71 (N): CA 50.516 50.516 52.431 -1.915 RESID 71 (N): CB 35.587 35.587 38.609 -3.022 RESID 71 (N): H 8.219 8.219 8.364 -0.145 RESID 72 (C): N 118.100 118.100 118.050 0.050 RESID 72 (C): HA 5.424 5.424 4.612 0.812 RESID 72 (C): CA 56.956 56.956 57.283 -0.327 RESID 72 (C): CB 43.198 43.198 27.017 16.181 RESID 72 (C): H 7.477 7.477 7.705 -0.228 RESID 73 (Y): N 119.843 119.843 121.777 -1.934 RESID 73 (Y): HA 5.121 5.121 5.149 -0.028 RESID 73 (Y): CA 55.199 55.199 56.495 -1.296 RESID 73 (Y): CB 41.441 41.441 40.106 1.335 RESID 73 (Y): H 8.983 8.983 9.143 -0.160 RESID 74 (Q): N 123.174 123.174 124.923 -1.749 RESID 74 (Q): HA 5.408 5.408 4.898 0.510 RESID 74 (Q): CA 49.930 49.930 54.704 -4.774 RESID 74 (Q): H 9.477 9.477 8.947 0.530 RESID 75 (S): N 122.742 122.742 122.474 0.268 RESID 75 (S): HA 4.679 4.679 4.340 0.339 RESID 75 (S): CA 55.764 55.764 59.811 -4.047 RESID 75 (S): CB 62.424 62.424 64.292 -1.868 RESID 75 (S): H 9.286 9.286 8.816 0.470 RESID 76 (K): N 127.293 127.293 123.515 3.778 RESID 76 (K): HA 4.202 4.202 4.080 0.122 RESID 76 (K): CA 56.370 56.370 58.354 -1.984 RESID 76 (K): CB 30.318 30.318 32.608 -2.290 RESID 76 (K): H 8.938 8.938 8.729 0.209 RESID 77 (S): N 114.297 114.297 111.755 2.542 RESID 77 (S): HA 4.888 4.888 4.893 -0.005 RESID 77 (S): CA 53.736 53.736 56.499 -2.764 RESID 77 (S): CB 62.810 62.810 65.725 -2.915 RESID 77 (S): H 8.592 8.592 7.711 0.881 RESID 78 (T): N 113.859 113.859 113.701 0.158 RESID 78 (T): HA 3.254 3.254 4.018 -0.764 RESID 78 (T): CA 59.883 59.883 62.943 -3.060 RESID 78 (T): CB 66.908 66.908 68.895 -1.987 RESID 78 (T): H 8.134 8.134 8.298 -0.164 RESID 79 (M): N 121.299 121.299 124.168 -2.869 RESID 79 (M): HA 4.643 4.643 4.816 -0.173 RESID 79 (M): CA 52.858 52.858 52.847 0.011 RESID 79 (M): CB 34.416 34.416 36.246 -1.830 RESID 79 (M): H 8.508 8.508 8.786 -0.278 RESID 80 (R): N 122.767 122.767 124.293 -1.526 RESID 80 (R): HA 4.376 4.376 4.216 0.160 RESID 80 (R): CA 54.907 54.907 56.631 -1.724 RESID 80 (R): CB 27.391 27.391 29.238 -1.847 RESID 80 (R): H 9.508 9.508 8.757 0.751 RESID 81 (I): N 120.594 120.594 123.927 -3.333 RESID 81 (I): HA 5.284 5.284 5.359 -0.075 RESID 81 (I): CA 56.663 56.663 58.339 -1.676 RESID 81 (I): CB 39.978 39.978 40.772 -0.794 RESID 81 (I): H 8.645 8.645 9.158 -0.513 RESID 82 (T): N 119.200 119.200 117.078 2.122 RESID 82 (T): HA 5.020 5.020 4.725 0.295 RESID 82 (T): CA 60.176 60.176 60.162 0.014 RESID 82 (T): CB 68.372 68.372 68.082 0.290 RESID 82 (T): H 9.256 9.256 9.070 0.186 RESID 83 (D): N 127.841 127.841 127.366 0.475 RESID 83 (D): HA 5.029 5.029 4.664 0.365 RESID 83 (D): CA 51.101 51.101 54.498 -3.397 RESID 83 (D): CB 40.563 40.563 41.343 -0.780 RESID 83 (D): H 9.241 9.241 8.777 0.464 RESID 84 (C): N 122.123 122.123 127.295 -5.172 RESID 84 (C): HA 5.940 5.940 4.914 1.026 RESID 84 (C): CA 49.345 49.345 57.674 -8.329 RESID 84 (C): CB 36.465 36.465 28.285 8.180 RESID 84 (C): H 8.808 8.808 8.889 -0.081 RESID 85 (R): N 122.200 122.200 126.836 -4.636 RESID 85 (R): HA 5.412 5.412 5.254 0.158 RESID 85 (R): CA 52.272 52.272 54.769 -2.497 RESID 85 (R): CB 30.903 30.903 35.173 -4.270 RESID 85 (R): H 8.204 8.204 9.244 -1.040 RESID 86 (E): N 128.674 128.674 126.134 2.540 RESID 86 (E): HA 4.288 4.288 4.599 -0.311 RESID 86 (E): CA 55.199 55.199 56.183 -0.984 RESID 86 (E): CB 29.732 29.732 30.493 -0.761 RESID 86 (E): H 8.762 8.762 8.447 0.315 RESID 87 (T): N 115.660 115.660 117.534 -1.874 RESID 87 (T): HA 4.507 4.507 4.346 0.161 RESID 87 (T): CA 58.127 58.127 61.007 -2.880 RESID 87 (T): CB 68.665 68.665 69.364 -0.699 RESID 87 (T): H 8.118 8.118 8.691 -0.573 RESID 88 (G): N 107.768 107.768 108.975 -1.207 RESID 88 (G): CA 43.490 43.490 45.147 -1.657 RESID 88 (G): H 8.774 8.774 8.735 0.039 RESID 89 (S): N 112.931 112.931 115.951 -3.020 RESID 89 (S): HA 4.503 4.503 4.358 0.145 RESID 89 (S): CA 55.199 55.199 57.972 -2.773 RESID 89 (S): CB 61.054 61.054 64.627 -3.573 RESID 89 (S): H 7.597 7.597 8.552 -0.955 RESID 90 (S): N 118.245 118.245 120.240 -1.995 RESID 90 (S): HA 3.943 3.943 4.239 -0.296 RESID 90 (S): CA 56.370 56.370 60.334 -3.964 RESID 90 (S): CB 60.468 60.468 63.242 -2.774 RESID 90 (S): H 6.989 6.989 7.832 -0.843 RESID 91 (K): N 129.777 129.777 129.571 0.206 RESID 91 (K): HA 4.431 4.431 4.552 -0.121 RESID 91 (K): CA 53.443 53.443 54.817 -1.374 RESID 91 (K): CB 31.489 31.489 33.804 -2.316 RESID 91 (K): H 7.527 7.527 8.622 -1.095 RESID 92 (Y): N 131.912 131.912 125.482 6.430 RESID 92 (Y): HA 3.718 3.718 4.363 -0.645 RESID 92 (Y): CA 56.078 56.078 57.928 -1.850 RESID 92 (Y): CB 35.880 35.880 38.484 -2.604 RESID 92 (Y): H 9.290 9.290 8.680 0.610 RESID 93 (P): HA 3.028 3.028 3.484 -0.456 RESID 93 (P): CA 61.347 61.347 63.197 -1.850 RESID 93 (P): CB 31.196 31.196 32.431 -1.235 RESID 94 (N): N 130.934 130.934 120.086 10.848 RESID 94 (N): HA 4.943 4.943 4.691 0.252 RESID 94 (N): CA 49.630 49.630 53.028 -3.398 RESID 94 (N): CB 35.001 35.001 37.780 -2.779 RESID 94 (N): H 8.823 8.823 8.234 0.589 RESID 95 (C): N 122.402 122.402 119.217 3.185 RESID 95 (C): HA 4.840 4.840 4.411 0.429 RESID 95 (C): CA 50.516 50.516 59.129 -8.613 RESID 95 (C): CB 35.880 35.880 26.734 9.146 RESID 95 (C): H 7.687 7.687 8.161 -0.474 RESID 96 (A): N 129.346 129.346 128.463 0.883 RESID 96 (A): HA 4.746 4.746 4.772 -0.026 RESID 96 (A): CA 49.052 49.052 51.190 -2.138 RESID 96 (A): CB 19.194 19.194 20.890 -1.696 RESID 96 (A): H 8.634 8.634 8.752 -0.118 RESID 97 (Y): N 118.353 118.353 123.656 -5.303 RESID 97 (Y): HA 4.904 4.904 5.403 -0.499 RESID 97 (Y): CA 55.785 55.785 57.514 -1.730 RESID 97 (Y): CB 41.441 41.441 41.626 -0.184 RESID 97 (Y): H 9.368 9.368 9.325 0.043 RESID 98 (K): N 125.559 125.559 121.025 4.534 RESID 98 (K): HA 4.743 4.743 4.657 0.086 RESID 98 (K): CA 52.565 52.565 54.442 -1.877 RESID 98 (K): CB 31.489 31.489 36.486 -4.997 RESID 98 (K): H 9.427 9.427 9.265 0.162 RESID 99 (T): N 126.667 126.667 119.868 6.799 RESID 99 (T): HA 5.243 5.243 4.987 0.256 RESID 99 (T): CA 60.176 60.176 60.701 -0.525 RESID 99 (T): CB 68.665 68.665 70.617 -1.952 RESID 99 (T): H 9.055 9.055 8.374 0.681 RESID 100 (T): N 124.517 124.517 121.196 3.321 RESID 100 (T): HA 4.637 4.637 4.549 0.088 RESID 100 (T): CA 59.883 59.883 61.453 -1.570 RESID 100 (T): CB 68.372 68.372 69.817 -1.445 RESID 100 (T): H 8.855 8.855 8.788 0.067 RESID 101 (Q): N 128.586 128.586 128.288 0.298 RESID 101 (Q): HA 5.180 5.180 4.514 0.666 RESID 101 (Q): CA 53.150 53.150 56.644 -3.494 RESID 101 (Q): CB 27.098 27.098 28.506 -1.408 RESID 101 (Q): H 8.823 8.823 8.762 0.061 RESID 102 (V): N 121.495 121.495 121.226 0.269 RESID 102 (V): HA 4.639 4.639 4.548 0.091 RESID 102 (V): CA 57.834 57.834 59.633 -1.799 RESID 102 (V): CB 34.123 34.123 35.571 -1.448 RESID 102 (V): H 8.643 8.643 9.200 -0.557 RESID 103 (E): N 122.031 122.031 123.741 -1.710 RESID 103 (E): HA 5.400 5.400 4.989 0.411 RESID 103 (E): CA 52.565 52.565 54.784 -2.219 RESID 103 (E): CB 28.269 28.269 28.225 0.044 RESID 103 (E): H 8.068 8.068 8.644 -0.576 RESID 104 (K): N 122.283 122.283 122.583 -0.300 RESID 104 (K): HA 4.795 4.795 4.595 0.200 RESID 104 (K): CA 51.979 51.979 53.923 -1.944 RESID 104 (K): CB 37.050 37.050 36.717 0.333 RESID 104 (K): H 8.336 8.336 8.318 0.018 RESID 105 (H): N 119.366 119.366 120.193 -0.827 RESID 105 (H): HA 4.407 4.407 4.835 -0.428 RESID 105 (H): CA 54.321 54.321 56.132 -1.811 RESID 105 (H): CB 25.341 25.341 29.216 -3.875 RESID 105 (H): H 9.202 9.202 8.696 0.506 RESID 106 (I): N 114.175 114.175 120.187 -6.012 RESID 106 (I): HA 4.997 4.997 4.332 0.665 RESID 106 (I): CA 57.541 57.541 62.599 -5.058 RESID 106 (I): CB 38.807 38.807 38.624 0.183 RESID 106 (I): H 8.447 8.447 8.696 -0.249 RESID 107 (I): N 122.400 122.400 125.985 -3.585 RESID 107 (I): HA 5.296 5.296 4.996 0.300 RESID 107 (I): CA 57.541 57.541 58.720 -1.179 RESID 107 (I): CB 36.758 36.758 36.610 0.148 RESID 107 (I): H 8.314 8.314 9.070 -0.756 RESID 108 (V): N 118.187 118.187 124.107 -5.920 RESID 108 (V): HA 4.888 4.888 4.911 -0.023 RESID 108 (V): CA 55.199 55.199 58.908 -3.709 RESID 108 (V): CB 32.074 32.074 34.829 -2.755 RESID 108 (V): H 8.907 8.907 9.252 -0.345 RESID 109 (A): N 122.660 122.660 122.761 -0.101 RESID 109 (A): HA 5.296 5.296 4.787 0.509 RESID 109 (A): CA 48.174 48.174 50.202 -2.028 RESID 109 (A): CB 19.194 19.194 20.013 -0.819 RESID 109 (A): H 8.706 8.706 8.500 0.206 RESID 110 (C): N 120.404 120.404 123.394 -2.990 RESID 110 (C): HA 5.680 5.680 5.287 0.393 RESID 110 (C): CA 53.443 53.443 57.751 -4.308 RESID 110 (C): CB 47.003 47.003 29.173 17.830 RESID 110 (C): H 8.797 8.797 9.433 -0.636 RESID 111 (G): N 111.123 111.123 111.432 -0.309 RESID 111 (G): CA 42.905 42.905 45.628 -2.723 RESID 111 (G): H 9.107 9.107 8.642 0.465 RESID 112 (G): N 107.554 107.554 106.855 0.699 RESID 112 (G): CA 40.856 40.856 45.065 -4.209 RESID 112 (G): H 8.206 8.206 8.118 0.088 RESID 113 (K): N 118.578 118.578 120.507 -1.929 RESID 113 (K): HA 4.384 4.384 4.269 0.115 RESID 113 (K): CA 51.100 51.100 55.498 -4.398 RESID 113 (K): CB 32.367 32.367 32.099 0.268 RESID 113 (K): H 7.774 7.774 8.068 -0.294 RESID 114 (P): HA 4.615 4.615 4.343 0.272 RESID 114 (P): C 3.597 3.597 175.954 -172.357 RESID 114 (P): CA 60.448 60.448 62.827 -2.379 RESID 114 (P): CB 31.781 31.781 32.307 -0.526 RESID 115 (S): N 116.201 116.201 118.170 -1.969 RESID 115 (S): HA 3.954 3.954 4.437 -0.483 RESID 115 (S): CA 56.078 56.078 58.981 -2.903 RESID 115 (S): CB 60.761 60.761 63.529 -2.768 RESID 115 (S): H 8.201 8.201 8.341 -0.140 RESID 116 (V): N 120.540 120.540 121.394 -0.854 RESID 116 (V): HA 4.858 4.858 4.705 0.153 RESID 116 (V): CA 56.078 56.078 57.757 -1.679 RESID 116 (V): CB 31.196 31.196 33.644 -2.448 RESID 116 (V): H 8.511 8.511 8.932 -0.421 RESID 117 (P): HA 4.508 4.508 4.712 -0.204 RESID 117 (P): CA 60.468 60.468 62.900 -2.432 RESID 117 (P): CB 27.391 27.391 32.047 -4.655 RESID 118 (V): N 111.972 111.972 114.340 -2.368 RESID 118 (V): HA 4.532 4.532 4.255 0.277 RESID 118 (V): CA 58.419 58.419 61.594 -3.175 RESID 118 (V): CB 31.781 31.781 33.570 -1.789 RESID 118 (V): H 8.927 8.927 8.631 0.296 RESID 119 (H): N 121.264 121.264 117.518 3.746 RESID 119 (H): HA 5.324 5.324 4.388 0.936 RESID 119 (H): CA 53.443 53.443 54.642 -1.199 RESID 119 (H): CB 30.025 30.025 33.449 -3.424 RESID 119 (H): H 7.616 7.616 7.022 0.594 RESID 120 (F): HA 4.283 4.283 4.872 -0.589 RESID 120 (F): CA 55.785 55.785 55.897 -0.112 RESID 120 (F): CB 36.172 36.172 42.051 -5.879 RESID 121 (D): N 131.399 131.399 125.341 6.058 RESID 121 (D): HA 4.668 4.668 4.471 0.197 RESID 121 (D): CA 54.614 54.614 54.602 0.012 RESID 121 (D): CB 44.076 44.076 43.352 0.724 RESID 121 (D): H 8.644 8.644 8.769 -0.125 RESID 122 (A): N 116.961 116.961 117.269 -0.308 RESID 122 (A): HA 4.491 4.491 4.134 0.357 RESID 122 (A): CA 49.345 49.345 51.472 -2.127 RESID 122 (A): CB 19.194 19.194 20.459 -1.265 RESID 122 (A): H 7.419 7.419 6.587 0.832 RESID 123 (S): N 112.579 112.579 115.732 -3.153 RESID 123 (S): HA 5.325 5.325 5.672 -0.347 RESID 123 (S): CA 54.321 54.321 57.478 -3.157 RESID 123 (S): CB 63.981 63.981 65.679 -1.698 RESID 123 (S): H 8.092 8.092 8.521 -0.429 N HA C CA CB H RESID 3 (S): 5.797 0.103 ----- -2.870 0.614 0.100 RESID 4 (A): 0.730 0.373 ----- -1.690 -1.813 0.683 RESID 5 (A): -0.899 0.130 ----- -2.816 -2.590 0.277 RESID 6 (A): 2.624 0.144 ----- -2.905 -2.588 -0.615 RESID 7 (K): 3.273 -0.050 ----- -0.944 -2.434 1.115 RESID 8 (F): -1.216 0.247 ----- -1.715 -2.092 -0.629 RESID 9 (E): 0.936 0.514 ----- -0.880 5.567 -0.520 RESID 10 (R): 3.948 0.216 ----- -0.892 -1.914 0.200 RESID 11 (Q): -2.132 -0.234 ----- -2.090 -2.588 0.493 RESID 12 (H): -9.243 0.479 ----- -3.993 -5.197 -0.012 RESID 13 (M): -4.749 1.095 ----- -1.484 -3.335 0.106 RESID 14 (D): -2.977 0.928 ----- -5.241 -3.651 0.466 RESID 15 (S): 11.777 0.251 ----- -1.217 -1.795 1.141 RESID 16 (G): 2.877 ----- ----- -2.020 ----- 0.436 RESID 17 (N): -1.841 -0.011 ----- -3.956 -1.407 -0.502 RESID 18 (S): -1.139 -0.497 ----- -3.440 -3.762 -0.071 RESID 19 (P): ----- -0.571 ----- -2.162 -1.250 ----- RESID 20 (S): -1.918 -0.168 ----- -2.470 -3.618 0.141 RESID 21 (S): 2.208 0.370 ----- -3.932 -0.968 -0.262 RESID 22 (S): 4.387 0.143 ----- -3.061 -1.460 -0.088 RESID 23 (S): -3.446 0.348 ----- -3.088 -1.050 -0.171 RESID 24 (N): -0.882 0.638 ----- -6.092 -0.918 0.779 RESID 25 (Y): 2.901 -0.312 ----- -1.320 -0.554 0.601 RESID 26 (C): -3.222 0.242 ----- -3.837 11.863 -0.049 RESID 27 (N): 2.926 -0.081 ----- -2.705 -4.045 -0.537 RESID 28 (L): -2.857 0.046 ----- -3.237 -1.431 -1.277 RESID 29 (M): -0.266 0.257 ----- -5.970 -4.294 -0.201 RESID 30 (M): -1.057 0.291 ----- -3.589 -3.773 0.918 RESID 31 (C): -3.840 0.544 ----- -6.779 11.643 -2.167 RESID 32 (C): 3.855 0.361 ----- -6.287 9.368 0.698 RESID 33 (R): -0.951 0.029 ----- -3.814 -3.793 -0.018 RESID 34 (K): -7.744 0.223 ----- -2.872 -4.751 -0.367 RESID 35 (M): 2.008 0.245 ----- -1.801 -1.498 -0.250 RESID 36 (T): -5.892 0.943 ----- -3.903 -0.980 -0.331 RESID 37 (Q): -0.905 0.079 ----- -3.065 -3.268 -0.461 RESID 38 (G): 9.563 ----- ----- -3.212 ----- -0.368 RESID 39 (K): -1.693 -0.676 ----- -1.202 -3.076 -0.213 RESID 40 (C): 0.942 -0.256 ----- -5.118 5.407 -0.007 RESID 41 (K): 7.585 -0.162 ----- -0.248 -0.366 -0.695 RESID 42 (P): ----- 0.337 ----- -0.375 -2.470 ----- RESID 43 (V): 0.020 0.097 ----- -2.574 -3.233 -0.547 RESID 44 (N): 0.530 -0.225 ----- -1.451 -0.014 -0.591 RESID 45 (T): -0.920 0.540 ----- -3.247 -0.684 -1.750 RESID 46 (F): -2.265 0.448 ----- -0.940 -12.288 0.263 RESID 47 (V): -0.579 0.004 ----- -3.147 -2.028 0.551 RESID 48 (H): -0.002 0.564 ----- -3.346 -4.671 -0.412 RESID 49 (E): -4.216 0.219 ----- -3.183 -4.876 -0.773 RESID 50 (S): -0.488 -0.138 ----- -3.981 -0.904 0.843 RESID 51 (L): -5.396 0.185 ----- -2.471 -3.493 0.259 RESID 52 (A): 0.730 0.004 ----- -2.155 -1.959 0.255 RESID 53 (D): 1.540 0.003 ----- -2.655 -3.804 -0.051 RESID 54 (V): 1.408 0.126 ----- -2.644 -2.350 0.347 RESID 55 (K): 2.342 -0.334 ----- -1.889 -2.173 1.273 RESID 56 (A): -3.625 -0.237 ----- -3.173 -3.728 -0.193 RESID 57 (V): 0.849 -0.383 ----- -3.606 -2.228 -0.996 RESID 58 (C): -4.281 -0.460 ----- -9.497 9.941 -1.407 RESID 59 (S): -0.668 0.244 ----- -2.466 -2.154 -0.425 RESID 60 (Q): 2.722 0.100 ----- -3.982 -8.586 -0.239 RESID 61 (K): 0.965 -0.301 ----- -0.519 -2.173 -0.733 RESID 62 (K): 1.242 -0.192 ----- -2.514 -2.428 -0.466 RESID 63 (V): -2.572 0.027 ----- -2.832 -1.024 -0.350 RESID 64 (T): -3.130 0.021 ----- -2.292 -0.735 -0.275 RESID 65 (C): 0.115 0.176 ----- -8.427 8.078 0.512 RESID 66 (K): 5.253 -0.138 ----- -0.796 -0.924 2.178 RESID 67 (D): -1.417 -0.132 ----- -4.191 -3.485 -0.330 RESID 68 (G): 0.633 ----- ----- -2.364 ----- -0.199 RESID 69 (Q): 0.016 -0.218 ----- -1.283 -2.321 -0.543 RESID 70 (T): -0.692 0.588 ----- -5.715 -0.228 -0.062 RESID 71 (N): 1.121 0.285 ----- -1.915 -3.022 -0.145 RESID 72 (C): 0.050 0.812 ----- -0.327 16.181 -0.228 RESID 73 (Y): -1.934 -0.028 ----- -1.296 1.335 -0.160 RESID 74 (Q): -1.749 0.510 ----- -4.774 ----- 0.530 RESID 75 (S): 0.268 0.339 ----- -4.047 -1.868 0.470 RESID 76 (K): 3.778 0.122 ----- -1.984 -2.290 0.209 RESID 77 (S): 2.542 -0.005 ----- -2.764 -2.915 0.881 RESID 78 (T): 0.158 -0.764 ----- -3.060 -1.987 -0.164 RESID 79 (M): -2.869 -0.173 ----- 0.011 -1.830 -0.278 RESID 80 (R): -1.526 0.160 ----- -1.724 -1.847 0.751 RESID 81 (I): -3.333 -0.075 ----- -1.676 -0.794 -0.513 RESID 82 (T): 2.122 0.295 ----- 0.014 0.290 0.186 RESID 83 (D): 0.475 0.365 ----- -3.397 -0.780 0.464 RESID 84 (C): -5.172 1.026 ----- -8.329 8.180 -0.081 RESID 85 (R): -4.636 0.158 ----- -2.497 -4.270 -1.040 RESID 86 (E): 2.540 -0.311 ----- -0.984 -0.761 0.315 RESID 87 (T): -1.874 0.161 ----- -2.880 -0.699 -0.573 RESID 88 (G): -1.207 ----- ----- -1.657 ----- 0.039 RESID 89 (S): -3.020 0.145 ----- -2.773 -3.573 -0.955 RESID 90 (S): -1.995 -0.296 ----- -3.964 -2.774 -0.843 RESID 91 (K): 0.206 -0.121 ----- -1.374 -2.316 -1.095 RESID 92 (Y): 6.430 -0.645 ----- -1.850 -2.604 0.610 RESID 93 (P): ----- -0.456 ----- -1.850 -1.235 ----- RESID 94 (N): 10.848 0.252 ----- -3.398 -2.779 0.589 RESID 95 (C): 3.185 0.429 ----- -8.613 9.146 -0.474 RESID 96 (A): 0.883 -0.026 ----- -2.138 -1.696 -0.118 RESID 97 (Y): -5.303 -0.499 ----- -1.730 -0.184 0.043 RESID 98 (K): 4.534 0.086 ----- -1.877 -4.997 0.162 RESID 99 (T): 6.799 0.256 ----- -0.525 -1.952 0.681 RESID 100 (T): 3.321 0.088 ----- -1.570 -1.445 0.067 RESID 101 (Q): 0.298 0.666 ----- -3.494 -1.408 0.061 RESID 102 (V): 0.269 0.091 ----- -1.799 -1.448 -0.557 RESID 103 (E): -1.710 0.411 ----- -2.219 0.044 -0.576 RESID 104 (K): -0.300 0.200 ----- -1.944 0.333 0.018 RESID 105 (H): -0.827 -0.428 ----- -1.811 -3.875 0.506 RESID 106 (I): -6.012 0.665 ----- -5.058 0.183 -0.249 RESID 107 (I): -3.585 0.300 ----- -1.179 0.148 -0.756 RESID 108 (V): -5.920 -0.023 ----- -3.709 -2.755 -0.345 RESID 109 (A): -0.101 0.509 ----- -2.028 -0.819 0.206 RESID 110 (C): -2.990 0.393 ----- -4.308 17.830 -0.636 RESID 111 (G): -0.309 ----- ----- -2.723 ----- 0.465 RESID 112 (G): 0.699 ----- ----- -4.209 ----- 0.088 RESID 113 (K): -1.929 0.115 ----- -4.398 0.268 -0.294 RESID 114 (P): ----- 0.272 -172.357 -2.379 -0.526 ----- RESID 115 (S): -1.969 -0.483 ----- -2.903 -2.768 -0.140 RESID 116 (V): -0.854 0.153 ----- -1.679 -2.448 -0.421 RESID 117 (P): ----- -0.204 ----- -2.432 -4.655 ----- RESID 118 (V): -2.368 0.277 ----- -3.175 -1.789 0.296 RESID 119 (H): 3.746 0.936 ----- -1.199 -3.424 0.594 RESID 120 (F): ----- -0.589 ----- -0.112 -5.879 ----- RESID 121 (D): 6.058 0.197 ----- 0.012 0.724 -0.125 RESID 122 (A): -0.308 0.357 ----- -2.127 -1.265 0.832 RESID 123 (S): -3.153 -0.347 ----- -3.157 -1.698 -0.429 DATA CS_STAT_INFO N RMS: 3.548 ppm Count: 116 Average Difference: 0.033 +/- 3.564 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 119 Average Difference: -0.105 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 172.357 ppm Count: 1 Average Difference: 172.357 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.297 ppm Count: 122 Average Difference: 2.794 +/- 1.758 ppm DATA CS_STAT_INFO CB RMS: 4.376 ppm Count: 115 Average Difference: 1.038 +/- 4.270 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 116 Average Difference: 0.067 +/- 0.621 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 120.749 5.370 RESID 2 (E): HA 4.370 4.370 4.485 -0.115 RESID 2 (E): CA 53.440 53.440 55.574 -2.134 RESID 2 (E): CB 29.147 29.147 31.497 -2.350 RESID 2 (E): H 8.448 8.448 9.014 -0.566 RESID 3 (S): N 124.530 124.530 114.791 9.739 RESID 3 (S): HA 4.500 4.500 4.569 -0.069 RESID 3 (S): CA 54.907 54.907 58.096 -3.189 RESID 3 (S): CB 62.511 62.511 63.529 -1.018 RESID 3 (S): H 8.755 8.755 8.356 0.399 RESID 4 (A): N 125.341 125.341 125.062 0.279 RESID 4 (A): HA 4.216 4.216 3.938 0.278 RESID 4 (A): CA 52.858 52.858 54.540 -1.682 RESID 4 (A): CB 15.389 15.389 17.383 -1.994 RESID 4 (A): H 8.961 8.961 8.502 0.459 RESID 5 (A): N 121.896 121.896 123.065 -1.169 RESID 5 (A): HA 4.375 4.375 4.262 0.113 RESID 5 (A): CA 52.565 52.565 55.362 -2.797 RESID 5 (A): CB 15.974 15.974 18.620 -2.646 RESID 5 (A): H 8.659 8.659 8.339 0.320 RESID 6 (A): N 123.734 123.734 120.308 3.426 RESID 6 (A): HA 4.216 4.216 4.014 0.202 RESID 6 (A): CA 52.272 52.272 55.119 -2.847 RESID 6 (A): CB 15.389 15.389 17.922 -2.533 RESID 6 (A): H 8.009 8.009 8.582 -0.573 RESID 7 (K): N 123.118 123.118 119.771 3.347 RESID 7 (K): HA 4.025 4.025 4.110 -0.085 RESID 7 (K): CA 57.834 57.834 59.087 -1.253 RESID 7 (K): CB 29.732 29.732 32.649 -2.917 RESID 7 (K): H 8.737 8.737 7.640 1.097 RESID 8 (F): N 120.604 120.604 120.931 -0.327 RESID 8 (F): HA 4.388 4.388 4.133 0.255 RESID 8 (F): CA 59.298 59.298 61.180 -1.882 RESID 8 (F): CB 36.465 36.465 38.544 -2.079 RESID 8 (F): H 8.058 8.058 8.788 -0.730 RESID 9 (E): N 119.978 119.978 120.390 -0.412 RESID 9 (E): HA 3.742 3.742 3.450 0.292 RESID 9 (E): CA 58.127 58.127 59.897 -1.770 RESID 9 (E): CB 35.001 35.001 29.371 5.630 RESID 9 (E): H 7.922 7.922 8.481 -0.559 RESID 10 (R): N 120.914 120.914 118.068 2.846 RESID 10 (R): HA 4.197 4.197 3.953 0.244 RESID 10 (R): CA 56.663 56.663 58.911 -2.248 RESID 10 (R): CB 27.683 27.683 29.753 -2.070 RESID 10 (R): H 8.323 8.323 8.275 0.048 RESID 11 (Q): N 112.201 112.201 117.335 -5.134 RESID 11 (Q): HA 3.787 3.787 4.025 -0.238 RESID 11 (Q): CA 55.492 55.492 59.217 -3.725 RESID 11 (Q): CB 26.805 26.805 29.050 -2.245 RESID 11 (Q): H 8.425 8.425 8.483 -0.058 RESID 12 (H): N 106.607 106.607 114.329 -7.722 RESID 12 (H): HA 4.943 4.943 4.715 0.228 RESID 12 (H): CA 52.272 52.272 56.533 -4.261 RESID 12 (H): CB 27.680 27.680 31.470 -3.790 RESID 12 (H): H 7.708 7.708 8.167 -0.459 RESID 13 (M): N 117.217 117.217 119.962 -2.745 RESID 13 (M): HA 5.460 5.460 4.674 0.786 RESID 13 (M): CA 50.516 50.516 53.797 -3.281 RESID 13 (M): CB 27.098 27.098 33.584 -6.486 RESID 13 (M): H 8.037 8.037 7.811 0.226 RESID 14 (D): N 123.910 123.910 124.654 -0.744 RESID 14 (D): HA 5.024 5.024 4.722 0.302 RESID 14 (D): CA 51.101 51.101 53.216 -2.115 RESID 14 (D): CB 37.636 37.636 44.160 -6.524 RESID 14 (D): H 8.805 8.805 8.755 0.050 RESID 15 (S): N 121.832 121.832 120.378 1.454 RESID 15 (S): HA 4.202 4.202 4.228 -0.026 RESID 15 (S): CA 58.127 58.127 59.608 -1.481 RESID 15 (S): CB 61.347 61.347 63.353 -2.006 RESID 15 (S): H 8.943 8.943 8.531 0.412 RESID 16 (G): N 111.703 111.703 110.490 1.213 RESID 16 (G): CA 42.905 42.905 45.057 -2.152 RESID 16 (G): H 8.586 8.586 8.929 -0.343 RESID 17 (N): N 119.334 119.334 117.113 2.221 RESID 17 (N): HA 4.660 4.660 4.885 -0.225 RESID 17 (N): CA 50.223 50.223 52.777 -2.554 RESID 17 (N): CB 37.346 37.346 41.077 -3.731 RESID 17 (N): H 7.983 7.983 8.308 -0.325 RESID 18 (S): N 117.557 117.557 115.169 2.388 RESID 18 (S): HA 4.187 4.187 4.758 -0.571 RESID 18 (S): CA 53.443 53.443 55.051 -1.608 RESID 18 (S): CB 60.468 60.468 65.120 -4.652 RESID 18 (S): H 8.291 8.291 8.360 -0.069 RESID 19 (P): HA 4.204 4.204 4.526 -0.322 RESID 19 (P): CA 60.468 60.468 62.605 -2.136 RESID 19 (P): CB 29.147 29.147 32.232 -3.085 RESID 20 (S): N 115.589 115.589 114.135 1.454 RESID 20 (S): HA 4.370 4.370 4.505 -0.135 RESID 20 (S): CA 54.907 54.907 58.441 -3.534 RESID 20 (S): CB 61.347 61.347 62.060 -0.713 RESID 20 (S): H 8.118 8.118 8.441 -0.323 RESID 21 (S): N 118.787 118.787 118.093 0.694 RESID 21 (S): HA 4.398 4.398 4.758 -0.360 RESID 21 (S): CA 56.370 56.370 55.959 0.411 RESID 21 (S): CB 61.639 61.639 64.434 -2.795 RESID 21 (S): H 8.406 8.406 8.336 0.070 RESID 22 (S): N 116.967 116.967 119.664 -2.697 RESID 22 (S): HA 4.579 4.579 4.619 -0.040 RESID 22 (S): CA 56.076 56.076 60.040 -3.964 RESID 22 (S): CB 61.054 61.054 63.612 -2.558 RESID 22 (S): H 8.278 8.278 9.101 -0.823 RESID 23 (S): N 119.166 119.166 118.056 1.110 RESID 23 (S): HA 4.520 4.520 4.734 -0.214 RESID 23 (S): CA 57.956 57.956 59.150 -1.194 RESID 23 (S): CB 61.639 61.639 64.091 -2.452 RESID 23 (S): H 8.376 8.376 8.299 0.077 RESID 24 (N): N 120.511 120.511 121.713 -1.202 RESID 24 (N): HA 4.940 4.940 4.274 0.666 RESID 24 (N): CA 50.516 50.516 55.967 -5.451 RESID 24 (N): CB 36.758 36.758 37.305 -0.547 RESID 24 (N): H 8.483 8.483 7.760 0.723 RESID 25 (Y): N 121.549 121.549 116.663 4.886 RESID 25 (Y): HA 3.941 3.941 4.205 -0.264 RESID 25 (Y): CA 59.883 59.883 58.411 1.472 RESID 25 (Y): CB 36.465 36.465 35.907 0.558 RESID 25 (Y): H 7.765 7.765 7.982 -0.217 RESID 26 (C): N 115.301 115.301 120.558 -5.257 RESID 26 (C): HA 3.784 3.784 4.198 -0.414 RESID 26 (C): CA 59.005 59.005 63.317 -4.312 RESID 26 (C): CB 37.636 37.636 26.157 11.479 RESID 26 (C): H 7.800 7.800 8.200 -0.400 RESID 27 (N): N 120.386 120.386 117.926 2.460 RESID 27 (N): HA 4.376 4.376 4.522 -0.146 RESID 27 (N): CA 53.736 53.736 56.672 -2.936 RESID 27 (N): CB 34.416 34.416 38.514 -4.098 RESID 27 (N): H 7.774 7.774 8.231 -0.457 RESID 28 (L): N 120.114 120.114 122.531 -2.417 RESID 28 (L): HA 4.085 4.085 4.040 0.045 RESID 28 (L): CA 55.199 55.199 58.540 -3.341 RESID 28 (L): CB 39.978 39.978 41.322 -1.344 RESID 28 (L): H 7.434 7.434 8.908 -1.474 RESID 29 (M): N 118.101 118.101 118.129 -0.028 RESID 29 (M): HA 4.189 4.189 3.877 0.312 RESID 29 (M): CA 53.443 53.443 59.234 -5.791 RESID 29 (M): CB 28.269 28.269 32.215 -3.946 RESID 29 (M): H 8.474 8.474 8.092 0.382 RESID 30 (M): N 116.980 116.980 119.397 -2.417 RESID 30 (M): HA 4.308 4.308 4.078 0.230 RESID 30 (M): CA 54.614 54.614 59.948 -5.334 RESID 30 (M): CB 27.098 27.098 32.262 -5.164 RESID 30 (M): H 8.672 8.672 8.088 0.584 RESID 31 (C): N 116.217 116.217 119.996 -3.779 RESID 31 (C): HA 4.713 4.713 4.087 0.626 RESID 31 (C): CA 55.786 55.786 62.610 -6.824 RESID 31 (C): CB 39.392 39.392 27.799 11.593 RESID 31 (C): H 6.592 6.592 8.492 -1.900 RESID 32 (C): N 124.056 124.056 118.209 5.847 RESID 32 (C): HA 4.410 4.410 4.049 0.361 RESID 32 (C): CA 56.078 56.078 62.864 -6.786 RESID 32 (C): CB 37.343 37.343 27.794 9.549 RESID 32 (C): H 9.448 9.448 8.648 0.800 RESID 33 (R): N 116.829 116.829 119.116 -2.287 RESID 33 (R): HA 4.467 4.467 4.174 0.293 RESID 33 (R): CA 50.809 50.809 57.596 -6.787 RESID 33 (R): CB 26.220 26.220 30.671 -4.451 RESID 33 (R): H 8.099 8.099 8.230 -0.131 RESID 34 (K): N 111.068 111.068 117.774 -6.706 RESID 34 (K): HA 4.360 4.360 4.231 0.129 RESID 34 (K): CA 54.321 54.321 57.097 -2.776 RESID 34 (K): CB 25.634 25.634 29.968 -4.334 RESID 34 (K): H 7.690 7.690 8.090 -0.400 RESID 35 (M): N 116.639 116.639 115.454 1.185 RESID 35 (M): HA 4.749 4.749 4.360 0.389 RESID 35 (M): CA 53.443 53.443 58.062 -4.619 RESID 35 (M): CB 30.903 30.903 32.829 -1.926 RESID 35 (M): H 8.195 8.195 8.455 -0.260 RESID 36 (T): N 107.641 107.641 112.313 -4.672 RESID 36 (T): HA 5.292 5.292 4.573 0.719 RESID 36 (T): CA 58.127 58.127 62.191 -4.064 RESID 36 (T): CB 66.030 66.030 67.258 -1.228 RESID 36 (T): H 7.562 7.562 8.033 -0.471 RESID 37 (Q): N 121.079 121.079 122.860 -1.781 RESID 37 (Q): HA 4.554 4.554 4.394 0.160 RESID 37 (Q): CA 52.858 52.858 56.797 -3.939 RESID 37 (Q): CB 26.220 26.220 29.000 -2.780 RESID 37 (Q): H 7.334 7.334 8.109 -0.775 RESID 38 (G): N 118.390 118.390 106.100 12.290 RESID 38 (G): CA 43.783 43.783 45.033 -1.250 RESID 38 (G): H 8.345 8.345 8.548 -0.203 RESID 39 (K): N 116.961 116.961 115.510 1.451 RESID 39 (K): HA 3.555 3.555 3.016 0.539 RESID 39 (K): CA 52.272 52.272 54.386 -2.114 RESID 39 (K): CB 31.196 31.196 33.798 -2.603 RESID 39 (K): H 7.222 7.222 7.208 0.014 RESID 40 (C): N 119.480 119.480 118.660 0.820 RESID 40 (C): HA 4.787 4.787 4.574 0.213 RESID 40 (C): CA 50.809 50.809 57.301 -6.492 RESID 40 (C): CB 34.101 34.101 28.851 5.250 RESID 40 (C): H 8.891 8.891 8.259 0.632 RESID 41 (K): N 130.320 130.320 125.879 4.441 RESID 41 (K): HA 4.550 4.550 4.655 -0.105 RESID 41 (K): CA 53.443 53.443 53.709 -0.266 RESID 41 (K): CB 31.489 31.489 32.801 -1.312 RESID 41 (K): H 7.902 7.902 8.504 -0.602 RESID 42 (P): HA 4.600 4.600 4.357 0.243 RESID 42 (P): CA 63.981 63.981 63.982 -0.001 RESID 42 (P): CB 29.732 29.732 32.511 -2.779 RESID 43 (V): N 111.738 111.738 111.244 0.494 RESID 43 (V): HA 5.302 5.302 4.937 0.365 RESID 43 (V): CA 56.663 56.663 59.254 -2.591 RESID 43 (V): CB 32.952 32.952 34.818 -1.866 RESID 43 (V): H 6.967 6.967 7.311 -0.344 RESID 44 (N): N 120.558 120.558 124.277 -3.719 RESID 44 (N): HA 4.770 4.770 5.103 -0.333 RESID 44 (N): CA 51.687 51.687 52.427 -0.740 RESID 44 (N): CB 41.734 41.734 42.646 -0.912 RESID 44 (N): H 8.741 8.741 9.141 -0.400 RESID 45 (T): N 120.658 120.658 118.683 1.975 RESID 45 (T): HA 5.142 5.142 4.389 0.753 RESID 45 (T): CA 59.005 59.005 61.691 -2.686 RESID 45 (T): CB 68.079 68.079 68.718 -0.639 RESID 45 (T): H 6.938 6.938 8.179 -1.241 RESID 46 (F): N 125.168 125.168 127.205 -2.037 RESID 46 (F): HA 4.916 4.916 4.688 0.228 RESID 46 (F): CA 54.321 54.321 54.902 -0.581 RESID 46 (F): CB 26.692 26.692 37.948 -11.256 RESID 46 (F): H 9.318 9.318 9.099 0.219 RESID 47 (V): N 121.430 121.430 123.835 -2.405 RESID 47 (V): HA 4.212 4.212 3.852 0.360 RESID 47 (V): CA 59.280 59.280 62.990 -3.710 RESID 47 (V): CB 30.025 30.025 31.551 -1.526 RESID 47 (V): H 9.333 9.333 8.955 0.378 RESID 48 (H): N 125.243 125.243 126.918 -1.675 RESID 48 (H): HA 5.314 5.314 5.344 -0.030 RESID 48 (H): CA 51.979 51.979 54.440 -2.461 RESID 48 (H): CB 25.634 25.634 32.800 -7.166 RESID 48 (H): H 8.772 8.772 8.903 -0.131 RESID 49 (E): N 117.070 117.070 123.400 -6.330 RESID 49 (E): HA 4.763 4.763 4.044 0.719 RESID 49 (E): CA 51.101 51.101 55.927 -4.826 RESID 49 (E): CB 28.269 28.269 32.361 -4.092 RESID 49 (E): H 6.558 6.558 7.974 -1.416 RESID 50 (S): N 117.468 117.468 118.592 -1.124 RESID 50 (S): HA 4.240 4.240 4.362 -0.122 RESID 50 (S): CA 55.199 55.199 58.501 -3.302 RESID 50 (S): CB 61.932 61.932 63.365 -1.433 RESID 50 (S): H 9.589 9.589 8.571 1.018 RESID 51 (L): N 124.046 124.046 130.363 -6.317 RESID 51 (L): HA 4.088 4.088 3.943 0.145 RESID 51 (L): CA 55.785 55.785 58.374 -2.589 RESID 51 (L): CB 38.514 38.514 41.752 -3.238 RESID 51 (L): H 8.783 8.783 8.853 -0.070 RESID 52 (A): N 120.494 120.494 118.359 2.135 RESID 52 (A): HA 3.959 3.959 3.939 0.020 RESID 52 (A): CA 52.858 52.858 54.888 -2.030 RESID 52 (A): CB 15.682 15.682 17.845 -2.163 RESID 52 (A): H 8.462 8.462 8.420 0.042 RESID 53 (D): N 120.265 120.265 119.860 0.405 RESID 53 (D): HA 4.372 4.372 4.444 -0.072 RESID 53 (D): CA 54.907 54.907 57.097 -2.190 RESID 53 (D): CB 37.050 37.050 40.796 -3.746 RESID 53 (D): H 7.835 7.835 7.786 0.049 RESID 54 (V): N 121.771 121.771 120.292 1.479 RESID 54 (V): HA 3.703 3.703 3.652 0.051 RESID 54 (V): CA 64.274 64.274 66.948 -2.674 RESID 54 (V): CB 29.147 29.147 31.407 -2.260 RESID 54 (V): H 7.879 7.879 7.561 0.318 RESID 55 (K): N 119.973 119.973 119.132 0.841 RESID 55 (K): HA 3.641 3.641 3.913 -0.272 RESID 55 (K): CA 57.839 57.839 59.428 -1.589 RESID 55 (K): CB 29.732 29.732 32.022 -2.290 RESID 55 (K): H 9.000 9.000 7.662 1.338 RESID 56 (A): N 120.213 120.213 121.290 -1.077 RESID 56 (A): HA 4.015 4.015 3.983 0.032 RESID 56 (A): CA 51.394 51.394 54.963 -3.569 RESID 56 (A): CB 14.803 14.803 18.383 -3.580 RESID 56 (A): H 7.534 7.534 7.740 -0.206 RESID 57 (V): N 121.006 121.006 119.324 1.682 RESID 57 (V): HA 3.203 3.203 3.608 -0.405 RESID 57 (V): CA 63.396 63.396 66.860 -3.464 RESID 57 (V): CB 28.561 28.561 30.784 -2.223 RESID 57 (V): H 7.575 7.575 8.455 -0.880 RESID 58 (C): N 113.037 113.037 115.722 -2.685 RESID 58 (C): HA 3.520 3.520 3.895 -0.375 RESID 58 (C): CA 51.979 51.979 60.289 -8.310 RESID 58 (C): CB 36.465 36.465 26.038 10.427 RESID 58 (C): H 6.809 6.809 7.632 -0.823 RESID 59 (S): N 113.164 113.164 115.307 -2.143 RESID 59 (S): HA 4.569 4.569 4.295 0.274 RESID 59 (S): CA 55.785 55.785 58.821 -3.036 RESID 59 (S): CB 61.054 61.054 62.473 -1.419 RESID 59 (S): H 7.480 7.480 7.953 -0.473 RESID 60 (Q): N 124.351 124.351 120.949 3.402 RESID 60 (Q): HA 4.599 4.599 4.651 -0.052 RESID 60 (Q): CA 52.565 52.565 55.590 -3.025 RESID 60 (Q): CB 22.414 22.414 31.265 -8.851 RESID 60 (Q): H 7.702 7.702 7.771 -0.069 RESID 61 (K): N 122.353 122.353 122.378 -0.025 RESID 61 (K): HA 4.261 4.261 4.479 -0.218 RESID 61 (K): CA 54.614 54.614 55.350 -0.736 RESID 61 (K): CB 31.489 31.489 32.889 -1.400 RESID 61 (K): H 7.540 7.540 8.239 -0.699 RESID 62 (K): N 129.878 129.878 127.043 2.835 RESID 62 (K): HA 4.050 4.050 3.297 0.753 RESID 62 (K): CA 54.907 54.907 56.573 -1.666 RESID 62 (K): CB 30.318 30.318 32.015 -1.697 RESID 62 (K): H 8.408 8.408 8.373 0.035 RESID 63 (V): N 121.631 121.631 123.175 -1.544 RESID 63 (V): HA 4.516 4.516 4.488 0.028 RESID 63 (V): CA 56.663 56.663 59.242 -2.579 RESID 63 (V): CB 33.538 33.538 34.495 -0.957 RESID 63 (V): H 8.317 8.317 8.334 -0.017 RESID 64 (T): N 116.885 116.885 119.328 -2.443 RESID 64 (T): HA 4.296 4.296 4.319 -0.023 RESID 64 (T): CA 60.468 60.468 62.709 -2.241 RESID 64 (T): CB 67.201 67.201 67.096 0.105 RESID 64 (T): H 7.965 7.965 8.255 -0.290 RESID 65 (C): N 124.789 124.789 124.366 0.423 RESID 65 (C): HA 4.407 4.407 4.160 0.247 RESID 65 (C): CA 51.101 51.101 58.735 -7.634 RESID 65 (C): CB 36.465 36.465 27.682 8.783 RESID 65 (C): H 8.790 8.790 8.001 0.789 RESID 66 (K): N 128.070 128.070 126.271 1.799 RESID 66 (K): HA 3.993 3.993 4.084 -0.091 RESID 66 (K): CA 56.663 56.663 57.555 -0.892 RESID 66 (K): CB 28.854 28.854 30.078 -1.224 RESID 66 (K): H 10.959 10.959 8.877 2.082 RESID 67 (D): N 117.000 117.000 119.808 -2.808 RESID 67 (D): HA 4.459 4.459 4.512 -0.053 RESID 67 (D): CA 50.809 50.809 54.372 -3.563 RESID 67 (D): CB 37.636 37.636 41.342 -3.705 RESID 67 (D): H 8.021 8.021 8.543 -0.522 RESID 68 (G): N 108.831 108.831 110.837 -2.006 RESID 68 (G): CA 42.612 42.612 46.104 -3.492 RESID 68 (G): H 8.029 8.029 7.985 0.044 RESID 69 (Q): N 120.061 120.061 118.628 1.433 RESID 69 (Q): HA 4.357 4.357 4.486 -0.129 RESID 69 (Q): CA 54.264 54.264 55.556 -1.292 RESID 69 (Q): CB 27.683 27.683 30.635 -2.952 RESID 69 (Q): H 8.115 8.115 9.145 -1.030 RESID 70 (T): N 112.531 112.531 116.069 -3.538 RESID 70 (T): HA 4.475 4.475 4.225 0.250 RESID 70 (T): CA 58.712 58.712 62.569 -3.857 RESID 70 (T): CB 67.201 67.201 69.440 -2.239 RESID 70 (T): H 8.553 8.553 8.832 -0.279 RESID 71 (N): N 119.619 119.619 123.403 -3.784 RESID 71 (N): HA 4.847 4.847 4.763 0.084 RESID 71 (N): CA 50.516 50.516 51.785 -1.269 RESID 71 (N): CB 35.587 35.587 37.527 -1.940 RESID 71 (N): H 8.219 8.219 8.693 -0.473 RESID 72 (C): N 118.100 118.100 119.209 -1.109 RESID 72 (C): HA 5.424 5.424 5.453 -0.029 RESID 72 (C): CA 56.956 56.956 56.105 0.851 RESID 72 (C): CB 43.198 43.198 28.798 14.400 RESID 72 (C): H 7.477 7.477 7.973 -0.496 RESID 73 (Y): N 119.843 119.843 120.622 -0.779 RESID 73 (Y): HA 5.121 5.121 5.076 0.045 RESID 73 (Y): CA 55.199 55.199 56.841 -1.642 RESID 73 (Y): CB 41.441 41.441 42.577 -1.136 RESID 73 (Y): H 8.983 8.983 9.281 -0.298 RESID 74 (Q): N 123.174 123.174 123.307 -0.133 RESID 74 (Q): HA 5.408 5.408 4.899 0.509 RESID 74 (Q): CA 49.930 49.930 54.394 -4.464 RESID 74 (Q): H 9.477 9.477 9.155 0.322 RESID 75 (S): N 122.742 122.742 124.158 -1.416 RESID 75 (S): HA 4.679 4.679 4.485 0.194 RESID 75 (S): CA 55.764 55.764 58.926 -3.162 RESID 75 (S): CB 62.424 62.424 64.171 -1.747 RESID 75 (S): H 9.286 9.286 8.873 0.413 RESID 76 (K): N 127.293 127.293 121.797 5.496 RESID 76 (K): HA 4.202 4.202 4.084 0.118 RESID 76 (K): CA 56.370 56.370 58.700 -2.330 RESID 76 (K): CB 30.318 30.318 32.547 -2.229 RESID 76 (K): H 8.938 8.938 8.591 0.347 RESID 77 (S): N 114.297 114.297 112.708 1.589 RESID 77 (S): HA 4.888 4.888 4.709 0.179 RESID 77 (S): CA 53.736 53.736 56.833 -3.097 RESID 77 (S): CB 62.810 62.810 65.053 -2.243 RESID 77 (S): H 8.592 8.592 8.018 0.574 RESID 78 (T): N 113.859 113.859 112.760 1.099 RESID 78 (T): HA 3.254 3.254 4.303 -1.049 RESID 78 (T): CA 59.883 59.883 61.815 -1.932 RESID 78 (T): CB 66.908 66.908 69.380 -2.472 RESID 78 (T): H 8.134 8.134 8.258 -0.124 RESID 79 (M): N 121.299 121.299 121.179 0.120 RESID 79 (M): HA 4.643 4.643 4.821 -0.178 RESID 79 (M): CA 52.858 52.858 54.586 -1.728 RESID 79 (M): CB 34.416 34.416 37.932 -3.516 RESID 79 (M): H 8.508 8.508 9.039 -0.531 RESID 80 (R): N 122.767 122.767 123.539 -0.772 RESID 80 (R): HA 4.376 4.376 4.739 -0.363 RESID 80 (R): CA 54.907 54.907 56.218 -1.311 RESID 80 (R): CB 27.391 27.391 31.355 -3.964 RESID 80 (R): H 9.508 9.508 9.753 -0.245 RESID 81 (I): N 120.594 120.594 124.412 -3.818 RESID 81 (I): HA 5.284 5.284 4.879 0.405 RESID 81 (I): CA 56.663 56.663 58.893 -2.230 RESID 81 (I): CB 39.978 39.978 38.032 1.946 RESID 81 (I): H 8.645 8.645 9.244 -0.599 RESID 82 (T): N 119.200 119.200 124.260 -5.060 RESID 82 (T): HA 5.020 5.020 4.253 0.767 RESID 82 (T): CA 60.176 60.176 63.532 -3.356 RESID 82 (T): CB 68.372 68.372 67.774 0.598 RESID 82 (T): H 9.256 9.256 8.976 0.280 RESID 83 (D): N 127.841 127.841 128.703 -0.862 RESID 83 (D): HA 5.029 5.029 4.468 0.561 RESID 83 (D): CA 51.101 51.101 55.283 -4.182 RESID 83 (D): CB 40.563 40.563 41.743 -1.180 RESID 83 (D): H 9.241 9.241 8.692 0.549 RESID 84 (C): N 122.123 122.123 127.608 -5.485 RESID 84 (C): HA 5.940 5.940 5.083 0.857 RESID 84 (C): CA 49.345 49.345 56.842 -7.497 RESID 84 (C): CB 36.465 36.465 27.092 9.373 RESID 84 (C): H 8.808 8.808 8.782 0.026 RESID 85 (R): N 122.200 122.200 127.779 -5.579 RESID 85 (R): HA 5.412 5.412 5.399 0.013 RESID 85 (R): CA 52.272 52.272 54.116 -1.844 RESID 85 (R): CB 30.903 30.903 35.181 -4.278 RESID 85 (R): H 8.204 8.204 9.068 -0.864 RESID 86 (E): N 128.674 128.674 121.539 7.135 RESID 86 (E): HA 4.288 4.288 4.784 -0.496 RESID 86 (E): CA 55.199 55.199 55.033 0.166 RESID 86 (E): CB 29.732 29.732 30.313 -0.581 RESID 86 (E): H 8.762 8.762 8.500 0.262 RESID 87 (T): N 115.660 115.660 111.933 3.727 RESID 87 (T): HA 4.507 4.507 4.414 0.093 RESID 87 (T): CA 58.127 58.127 60.015 -1.888 RESID 87 (T): CB 68.665 68.665 69.556 -0.891 RESID 87 (T): H 8.118 8.118 8.760 -0.642 RESID 88 (G): N 107.768 107.768 110.116 -2.348 RESID 88 (G): CA 43.490 43.490 45.219 -1.729 RESID 88 (G): H 8.774 8.774 8.769 0.005 RESID 89 (S): N 112.931 112.931 115.720 -2.789 RESID 89 (S): HA 4.503 4.503 4.384 0.119 RESID 89 (S): CA 55.199 55.199 57.559 -2.360 RESID 89 (S): CB 61.054 61.054 64.518 -3.464 RESID 89 (S): H 7.597 7.597 8.228 -0.631 RESID 90 (S): N 118.245 118.245 119.510 -1.265 RESID 90 (S): HA 3.943 3.943 4.172 -0.229 RESID 90 (S): CA 56.370 56.370 59.997 -3.627 RESID 90 (S): CB 60.468 60.468 63.345 -2.877 RESID 90 (S): H 6.989 6.989 7.990 -1.001 RESID 91 (K): N 129.777 129.777 128.179 1.598 RESID 91 (K): HA 4.431 4.431 4.591 -0.160 RESID 91 (K): CA 53.443 53.443 54.317 -0.874 RESID 91 (K): CB 31.489 31.489 33.217 -1.728 RESID 91 (K): H 7.527 7.527 8.701 -1.174 RESID 92 (Y): N 131.912 131.912 124.775 7.137 RESID 92 (Y): HA 3.718 3.718 4.388 -0.670 RESID 92 (Y): CA 56.078 56.078 58.135 -2.057 RESID 92 (Y): CB 35.880 35.880 38.557 -2.678 RESID 92 (Y): H 9.290 9.290 8.603 0.687 RESID 93 (P): HA 3.028 3.028 3.723 -0.695 RESID 93 (P): CA 61.347 61.347 63.252 -1.905 RESID 93 (P): CB 31.196 31.196 32.352 -1.156 RESID 94 (N): N 130.934 130.934 119.921 11.013 RESID 94 (N): HA 4.943 4.943 4.680 0.263 RESID 94 (N): CA 49.630 49.630 52.884 -3.254 RESID 94 (N): CB 35.001 35.001 37.519 -2.518 RESID 94 (N): H 8.823 8.823 8.315 0.508 RESID 95 (C): N 122.402 122.402 120.111 2.291 RESID 95 (C): HA 4.840 4.840 4.433 0.407 RESID 95 (C): CA 50.516 50.516 58.402 -7.886 RESID 95 (C): CB 35.880 35.880 27.267 8.613 RESID 95 (C): H 7.687 7.687 8.115 -0.428 RESID 96 (A): N 129.346 129.346 132.486 -3.140 RESID 96 (A): HA 4.746 4.746 4.743 0.003 RESID 96 (A): CA 49.052 49.052 50.828 -1.776 RESID 96 (A): CB 19.194 19.194 20.874 -1.680 RESID 96 (A): H 8.634 8.634 8.631 0.003 RESID 97 (Y): N 118.353 118.353 123.542 -5.189 RESID 97 (Y): HA 4.904 4.904 5.292 -0.388 RESID 97 (Y): CA 55.785 55.785 57.843 -2.058 RESID 97 (Y): CB 41.441 41.441 40.959 0.482 RESID 97 (Y): H 9.368 9.368 8.259 1.109 RESID 98 (K): N 125.559 125.559 122.340 3.219 RESID 98 (K): HA 4.743 4.743 4.807 -0.064 RESID 98 (K): CA 52.565 52.565 54.609 -2.044 RESID 98 (K): CB 31.489 31.489 35.007 -3.518 RESID 98 (K): H 9.427 9.427 9.315 0.112 RESID 99 (T): N 126.667 126.667 124.347 2.320 RESID 99 (T): HA 5.243 5.243 4.379 0.864 RESID 99 (T): CA 60.176 60.176 63.653 -3.477 RESID 99 (T): CB 68.665 68.665 69.481 -0.815 RESID 99 (T): H 9.055 9.055 8.964 0.091 RESID 100 (T): N 124.517 124.517 120.141 4.376 RESID 100 (T): HA 4.637 4.637 4.578 0.059 RESID 100 (T): CA 59.883 59.883 61.408 -1.525 RESID 100 (T): CB 68.372 68.372 69.617 -1.245 RESID 100 (T): H 8.855 8.855 8.687 0.168 RESID 101 (Q): N 128.586 128.586 127.297 1.289 RESID 101 (Q): HA 5.180 5.180 4.467 0.713 RESID 101 (Q): CA 53.150 53.150 56.662 -3.512 RESID 101 (Q): CB 27.098 27.098 28.840 -1.742 RESID 101 (Q): H 8.823 8.823 8.548 0.275 RESID 102 (V): N 121.495 121.495 121.799 -0.304 RESID 102 (V): HA 4.639 4.639 4.535 0.104 RESID 102 (V): CA 57.834 57.834 59.451 -1.617 RESID 102 (V): CB 34.123 34.123 35.235 -1.112 RESID 102 (V): H 8.643 8.643 9.034 -0.391 RESID 103 (E): N 122.031 122.031 124.234 -2.203 RESID 103 (E): HA 5.400 5.400 4.917 0.483 RESID 103 (E): CA 52.565 52.565 54.753 -2.188 RESID 103 (E): CB 28.269 28.269 28.547 -0.278 RESID 103 (E): H 8.068 8.068 8.656 -0.588 RESID 104 (K): N 122.283 122.283 123.478 -1.195 RESID 104 (K): HA 4.795 4.795 4.619 0.176 RESID 104 (K): CA 51.979 51.979 53.757 -1.778 RESID 104 (K): CB 37.050 37.050 36.467 0.583 RESID 104 (K): H 8.336 8.336 8.073 0.263 RESID 105 (H): N 119.366 119.366 118.548 0.818 RESID 105 (H): HA 4.407 4.407 4.832 -0.425 RESID 105 (H): CA 54.321 54.321 57.053 -2.732 RESID 105 (H): CB 25.341 25.341 29.555 -4.214 RESID 105 (H): H 9.202 9.202 8.450 0.752 RESID 106 (I): N 114.175 114.175 118.732 -4.557 RESID 106 (I): HA 4.997 4.997 4.485 0.512 RESID 106 (I): CA 57.541 57.541 61.236 -3.695 RESID 106 (I): CB 38.807 38.807 38.770 0.036 RESID 106 (I): H 8.447 8.447 8.998 -0.551 RESID 107 (I): N 122.400 122.400 126.364 -3.964 RESID 107 (I): HA 5.296 5.296 5.015 0.281 RESID 107 (I): CA 57.541 57.541 58.959 -1.418 RESID 107 (I): CB 36.758 36.758 37.030 -0.272 RESID 107 (I): H 8.314 8.314 9.011 -0.697 RESID 108 (V): N 118.187 118.187 123.956 -5.769 RESID 108 (V): HA 4.888 4.888 4.627 0.261 RESID 108 (V): CA 55.199 55.199 58.932 -3.733 RESID 108 (V): CB 32.074 32.074 35.476 -3.402 RESID 108 (V): H 8.907 8.907 9.114 -0.207 RESID 109 (A): N 122.660 122.660 126.918 -4.258 RESID 109 (A): HA 5.296 5.296 4.492 0.804 RESID 109 (A): CA 48.174 48.174 50.827 -2.653 RESID 109 (A): CB 19.194 19.194 19.125 0.069 RESID 109 (A): H 8.706 8.706 8.573 0.133 RESID 110 (C): N 120.404 120.404 124.185 -3.781 RESID 110 (C): HA 5.680 5.680 5.205 0.475 RESID 110 (C): CA 53.443 53.443 57.516 -4.073 RESID 110 (C): CB 47.003 47.003 28.649 18.354 RESID 110 (C): H 8.797 8.797 8.612 0.185 RESID 111 (G): N 111.123 111.123 112.637 -1.514 RESID 111 (G): CA 42.905 42.905 45.654 -2.748 RESID 111 (G): H 9.107 9.107 8.918 0.189 RESID 112 (G): N 107.554 107.554 107.001 0.553 RESID 112 (G): CA 40.856 40.856 45.211 -4.355 RESID 112 (G): H 8.206 8.206 8.147 0.059 RESID 113 (K): N 118.578 118.578 119.186 -0.608 RESID 113 (K): HA 4.384 4.384 4.091 0.293 RESID 113 (K): CA 51.100 51.100 55.826 -4.726 RESID 113 (K): CB 32.367 32.367 31.788 0.579 RESID 113 (K): H 7.774 7.774 8.112 -0.338 RESID 114 (P): HA 4.615 4.615 4.461 0.154 RESID 114 (P): C 3.597 3.597 175.967 -172.370 RESID 114 (P): CA 60.448 60.448 61.825 -1.377 RESID 114 (P): CB 31.781 31.781 32.721 -0.940 RESID 115 (S): N 116.201 116.201 115.663 0.538 RESID 115 (S): HA 3.954 3.954 4.212 -0.258 RESID 115 (S): CA 56.078 56.078 58.683 -2.605 RESID 115 (S): CB 60.761 60.761 62.291 -1.530 RESID 115 (S): H 8.201 8.201 8.348 -0.147 RESID 116 (V): N 120.540 120.540 116.988 3.552 RESID 116 (V): HA 4.858 4.858 4.761 0.097 RESID 116 (V): CA 56.078 56.078 57.502 -1.423 RESID 116 (V): CB 31.196 31.196 33.765 -2.569 RESID 116 (V): H 8.511 8.511 8.774 -0.263 RESID 117 (P): HA 4.508 4.508 4.813 -0.305 RESID 117 (P): CA 60.468 60.468 62.709 -2.241 RESID 117 (P): CB 27.391 27.391 32.556 -5.165 RESID 118 (V): N 111.972 111.972 113.636 -1.664 RESID 118 (V): HA 4.532 4.532 4.341 0.191 RESID 118 (V): CA 58.419 58.419 61.110 -2.691 RESID 118 (V): CB 31.781 31.781 33.529 -1.748 RESID 118 (V): H 8.927 8.927 8.602 0.325 RESID 119 (H): N 121.264 121.264 117.702 3.562 RESID 119 (H): HA 5.324 5.324 4.072 1.252 RESID 119 (H): CA 53.443 53.443 54.540 -1.097 RESID 119 (H): CB 30.025 30.025 33.562 -3.537 RESID 119 (H): H 7.616 7.616 6.815 0.801 RESID 120 (F): HA 4.283 4.283 4.609 -0.326 RESID 120 (F): CA 55.785 55.785 57.073 -1.288 RESID 120 (F): CB 36.172 36.172 41.241 -5.069 RESID 121 (D): N 131.399 131.399 126.364 5.035 RESID 121 (D): HA 4.668 4.668 4.500 0.168 RESID 121 (D): CA 54.614 54.614 53.710 0.904 RESID 121 (D): CB 44.076 44.076 43.819 0.257 RESID 121 (D): H 8.644 8.644 8.195 0.449 RESID 122 (A): N 116.961 116.961 119.262 -2.301 RESID 122 (A): HA 4.491 4.491 4.427 0.064 RESID 122 (A): CA 49.345 49.345 51.673 -2.328 RESID 122 (A): CB 19.194 19.194 20.933 -1.739 RESID 122 (A): H 7.419 7.419 7.180 0.239 RESID 123 (S): N 112.579 112.579 114.925 -2.346 RESID 123 (S): HA 5.325 5.325 5.523 -0.198 RESID 123 (S): CA 54.321 54.321 57.501 -3.180 RESID 123 (S): CB 63.981 63.981 66.024 -2.043 RESID 123 (S): H 8.092 8.092 8.599 -0.507 N HA C CA CB H RESID 3 (S): 9.739 -0.069 ----- -3.189 -1.018 0.399 RESID 4 (A): 0.279 0.278 ----- -1.682 -1.994 0.459 RESID 5 (A): -1.169 0.113 ----- -2.797 -2.646 0.320 RESID 6 (A): 3.426 0.202 ----- -2.847 -2.533 -0.573 RESID 7 (K): 3.347 -0.085 ----- -1.253 -2.917 1.097 RESID 8 (F): -0.327 0.255 ----- -1.882 -2.079 -0.730 RESID 9 (E): -0.412 0.292 ----- -1.770 5.630 -0.559 RESID 10 (R): 2.846 0.244 ----- -2.248 -2.070 0.048 RESID 11 (Q): -5.134 -0.238 ----- -3.725 -2.245 -0.058 RESID 12 (H): -7.722 0.228 ----- -4.261 -3.790 -0.459 RESID 13 (M): -2.745 0.786 ----- -3.281 -6.486 0.226 RESID 14 (D): -0.744 0.302 ----- -2.115 -6.524 0.050 RESID 15 (S): 1.454 -0.026 ----- -1.481 -2.006 0.412 RESID 16 (G): 1.213 ----- ----- -2.152 ----- -0.343 RESID 17 (N): 2.221 -0.225 ----- -2.554 -3.731 -0.325 RESID 18 (S): 2.388 -0.571 ----- -1.608 -4.652 -0.069 RESID 19 (P): ----- -0.322 ----- -2.136 -3.085 ----- RESID 20 (S): 1.454 -0.135 ----- -3.534 -0.713 -0.323 RESID 21 (S): 0.694 -0.360 ----- 0.411 -2.795 0.070 RESID 22 (S): -2.697 -0.040 ----- -3.964 -2.558 -0.823 RESID 23 (S): 1.110 -0.214 ----- -1.194 -2.452 0.077 RESID 24 (N): -1.202 0.666 ----- -5.451 -0.547 0.723 RESID 25 (Y): 4.886 -0.264 ----- 1.472 0.558 -0.217 RESID 26 (C): -5.257 -0.414 ----- -4.312 11.479 -0.400 RESID 27 (N): 2.460 -0.146 ----- -2.936 -4.098 -0.457 RESID 28 (L): -2.417 0.045 ----- -3.341 -1.344 -1.474 RESID 29 (M): -0.028 0.312 ----- -5.791 -3.946 0.382 RESID 30 (M): -2.417 0.230 ----- -5.334 -5.164 0.584 RESID 31 (C): -3.779 0.626 ----- -6.824 11.593 -1.900 RESID 32 (C): 5.847 0.361 ----- -6.786 9.549 0.800 RESID 33 (R): -2.287 0.293 ----- -6.787 -4.451 -0.131 RESID 34 (K): -6.706 0.129 ----- -2.776 -4.334 -0.400 RESID 35 (M): 1.185 0.389 ----- -4.619 -1.926 -0.260 RESID 36 (T): -4.672 0.719 ----- -4.064 -1.228 -0.471 RESID 37 (Q): -1.781 0.160 ----- -3.939 -2.780 -0.775 RESID 38 (G): 12.290 ----- ----- -1.250 ----- -0.203 RESID 39 (K): 1.451 0.539 ----- -2.114 -2.603 0.014 RESID 40 (C): 0.820 0.213 ----- -6.492 5.250 0.632 RESID 41 (K): 4.441 -0.105 ----- -0.266 -1.312 -0.602 RESID 42 (P): ----- 0.243 ----- -0.001 -2.779 ----- RESID 43 (V): 0.494 0.365 ----- -2.591 -1.866 -0.344 RESID 44 (N): -3.719 -0.333 ----- -0.740 -0.912 -0.400 RESID 45 (T): 1.975 0.753 ----- -2.686 -0.639 -1.241 RESID 46 (F): -2.037 0.228 ----- -0.581 -11.256 0.219 RESID 47 (V): -2.405 0.360 ----- -3.710 -1.526 0.378 RESID 48 (H): -1.675 -0.030 ----- -2.461 -7.166 -0.131 RESID 49 (E): -6.330 0.719 ----- -4.826 -4.092 -1.416 RESID 50 (S): -1.124 -0.122 ----- -3.302 -1.433 1.018 RESID 51 (L): -6.317 0.145 ----- -2.589 -3.238 -0.070 RESID 52 (A): 2.135 0.020 ----- -2.030 -2.163 0.042 RESID 53 (D): 0.405 -0.072 ----- -2.190 -3.746 0.049 RESID 54 (V): 1.479 0.051 ----- -2.674 -2.260 0.318 RESID 55 (K): 0.841 -0.272 ----- -1.589 -2.290 1.338 RESID 56 (A): -1.077 0.032 ----- -3.569 -3.580 -0.206 RESID 57 (V): 1.682 -0.405 ----- -3.464 -2.223 -0.880 RESID 58 (C): -2.685 -0.375 ----- -8.310 10.427 -0.823 RESID 59 (S): -2.143 0.274 ----- -3.036 -1.419 -0.473 RESID 60 (Q): 3.402 -0.052 ----- -3.025 -8.851 -0.069 RESID 61 (K): -0.025 -0.218 ----- -0.736 -1.400 -0.699 RESID 62 (K): 2.835 0.753 ----- -1.666 -1.697 0.035 RESID 63 (V): -1.544 0.028 ----- -2.579 -0.957 -0.017 RESID 64 (T): -2.443 -0.023 ----- -2.241 0.105 -0.290 RESID 65 (C): 0.423 0.247 ----- -7.634 8.783 0.789 RESID 66 (K): 1.799 -0.091 ----- -0.892 -1.224 2.082 RESID 67 (D): -2.808 -0.053 ----- -3.563 -3.705 -0.522 RESID 68 (G): -2.006 ----- ----- -3.492 ----- 0.044 RESID 69 (Q): 1.433 -0.129 ----- -1.292 -2.952 -1.030 RESID 70 (T): -3.538 0.250 ----- -3.857 -2.239 -0.279 RESID 71 (N): -3.784 0.084 ----- -1.269 -1.940 -0.473 RESID 72 (C): -1.109 -0.029 ----- 0.851 14.400 -0.496 RESID 73 (Y): -0.779 0.045 ----- -1.642 -1.136 -0.298 RESID 74 (Q): -0.133 0.509 ----- -4.464 ----- 0.322 RESID 75 (S): -1.416 0.194 ----- -3.162 -1.747 0.413 RESID 76 (K): 5.496 0.118 ----- -2.330 -2.229 0.347 RESID 77 (S): 1.589 0.179 ----- -3.097 -2.243 0.574 RESID 78 (T): 1.099 -1.049 ----- -1.932 -2.472 -0.124 RESID 79 (M): 0.120 -0.178 ----- -1.728 -3.516 -0.531 RESID 80 (R): -0.772 -0.363 ----- -1.311 -3.964 -0.245 RESID 81 (I): -3.818 0.405 ----- -2.230 1.946 -0.599 RESID 82 (T): -5.060 0.767 ----- -3.356 0.598 0.280 RESID 83 (D): -0.862 0.561 ----- -4.182 -1.180 0.549 RESID 84 (C): -5.485 0.857 ----- -7.497 9.373 0.026 RESID 85 (R): -5.579 0.013 ----- -1.844 -4.278 -0.864 RESID 86 (E): 7.135 -0.496 ----- 0.166 -0.581 0.262 RESID 87 (T): 3.727 0.093 ----- -1.888 -0.891 -0.642 RESID 88 (G): -2.348 ----- ----- -1.729 ----- 0.005 RESID 89 (S): -2.789 0.119 ----- -2.360 -3.464 -0.631 RESID 90 (S): -1.265 -0.229 ----- -3.627 -2.877 -1.001 RESID 91 (K): 1.598 -0.160 ----- -0.874 -1.728 -1.174 RESID 92 (Y): 7.137 -0.670 ----- -2.057 -2.678 0.687 RESID 93 (P): ----- -0.695 ----- -1.905 -1.156 ----- RESID 94 (N): 11.013 0.263 ----- -3.254 -2.518 0.508 RESID 95 (C): 2.291 0.407 ----- -7.886 8.613 -0.428 RESID 96 (A): -3.140 0.003 ----- -1.776 -1.680 0.003 RESID 97 (Y): -5.189 -0.388 ----- -2.058 0.482 1.109 RESID 98 (K): 3.219 -0.064 ----- -2.044 -3.518 0.112 RESID 99 (T): 2.320 0.864 ----- -3.477 -0.815 0.091 RESID 100 (T): 4.376 0.059 ----- -1.525 -1.245 0.168 RESID 101 (Q): 1.289 0.713 ----- -3.512 -1.742 0.275 RESID 102 (V): -0.304 0.104 ----- -1.617 -1.112 -0.391 RESID 103 (E): -2.203 0.483 ----- -2.188 -0.278 -0.588 RESID 104 (K): -1.195 0.176 ----- -1.778 0.583 0.263 RESID 105 (H): 0.818 -0.425 ----- -2.732 -4.214 0.752 RESID 106 (I): -4.557 0.512 ----- -3.695 0.036 -0.551 RESID 107 (I): -3.964 0.281 ----- -1.418 -0.272 -0.697 RESID 108 (V): -5.769 0.261 ----- -3.733 -3.402 -0.207 RESID 109 (A): -4.258 0.804 ----- -2.653 0.069 0.133 RESID 110 (C): -3.781 0.475 ----- -4.073 18.354 0.185 RESID 111 (G): -1.514 ----- ----- -2.748 ----- 0.189 RESID 112 (G): 0.553 ----- ----- -4.355 ----- 0.059 RESID 113 (K): -0.608 0.293 ----- -4.726 0.579 -0.338 RESID 114 (P): ----- 0.154 -172.370 -1.377 -0.940 ----- RESID 115 (S): 0.538 -0.258 ----- -2.605 -1.530 -0.147 RESID 116 (V): 3.552 0.097 ----- -1.423 -2.569 -0.263 RESID 117 (P): ----- -0.305 ----- -2.241 -5.165 ----- RESID 118 (V): -1.664 0.191 ----- -2.691 -1.748 0.325 RESID 119 (H): 3.562 1.252 ----- -1.097 -3.537 0.801 RESID 120 (F): ----- -0.326 ----- -1.288 -5.069 ----- RESID 121 (D): 5.035 0.168 ----- 0.904 0.257 0.449 RESID 122 (A): -2.301 0.064 ----- -2.328 -1.739 0.239 RESID 123 (S): -2.346 -0.198 ----- -3.180 -2.043 -0.507 DATA CS_STAT_INFO N RMS: 3.600 ppm Count: 116 Average Difference: 0.147 +/- 3.612 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 119 Average Difference: -0.100 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 172.370 ppm Count: 1 Average Difference: 172.370 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.271 ppm Count: 122 Average Difference: 2.757 +/- 1.767 ppm DATA CS_STAT_INFO CB RMS: 4.454 ppm Count: 115 Average Difference: 1.153 +/- 4.322 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 116 Average Difference: 0.090 +/- 0.599 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 120.951 5.168 RESID 2 (E): HA 4.370 4.370 4.414 -0.044 RESID 2 (E): CA 53.440 53.440 55.801 -2.361 RESID 2 (E): CB 29.147 29.147 31.209 -2.062 RESID 2 (E): H 8.448 8.448 9.007 -0.559 RESID 3 (S): N 124.530 124.530 115.055 9.475 RESID 3 (S): HA 4.500 4.500 4.550 -0.050 RESID 3 (S): CA 54.907 54.907 57.974 -3.067 RESID 3 (S): CB 62.511 62.511 63.621 -1.110 RESID 3 (S): H 8.755 8.755 8.326 0.429 RESID 4 (A): N 125.341 125.341 124.344 0.997 RESID 4 (A): HA 4.216 4.216 3.918 0.298 RESID 4 (A): CA 52.858 52.858 54.590 -1.732 RESID 4 (A): CB 15.389 15.389 17.319 -1.930 RESID 4 (A): H 8.961 8.961 8.351 0.610 RESID 5 (A): N 121.896 121.896 122.747 -0.851 RESID 5 (A): HA 4.375 4.375 4.297 0.078 RESID 5 (A): CA 52.565 52.565 55.547 -2.982 RESID 5 (A): CB 15.974 15.974 18.766 -2.792 RESID 5 (A): H 8.659 8.659 8.276 0.383 RESID 6 (A): N 123.734 123.734 119.410 4.324 RESID 6 (A): HA 4.216 4.216 4.258 -0.042 RESID 6 (A): CA 52.272 52.272 54.897 -2.625 RESID 6 (A): CB 15.389 15.389 18.369 -2.980 RESID 6 (A): H 8.009 8.009 8.441 -0.432 RESID 7 (K): N 123.118 123.118 119.617 3.501 RESID 7 (K): HA 4.025 4.025 4.137 -0.112 RESID 7 (K): CA 57.834 57.834 58.630 -0.796 RESID 7 (K): CB 29.732 29.732 32.824 -3.092 RESID 7 (K): H 8.737 8.737 7.655 1.082 RESID 8 (F): N 120.604 120.604 121.258 -0.654 RESID 8 (F): HA 4.388 4.388 4.110 0.278 RESID 8 (F): CA 59.298 59.298 60.737 -1.439 RESID 8 (F): CB 36.465 36.465 38.606 -2.141 RESID 8 (F): H 8.058 8.058 8.727 -0.669 RESID 9 (E): N 119.978 119.978 119.596 0.382 RESID 9 (E): HA 3.742 3.742 3.458 0.284 RESID 9 (E): CA 58.127 58.127 59.804 -1.677 RESID 9 (E): CB 35.001 35.001 29.267 5.734 RESID 9 (E): H 7.922 7.922 8.637 -0.715 RESID 10 (R): N 120.914 120.914 115.916 4.998 RESID 10 (R): HA 4.197 4.197 3.921 0.276 RESID 10 (R): CA 56.663 56.663 57.379 -0.716 RESID 10 (R): CB 27.683 27.683 29.794 -2.111 RESID 10 (R): H 8.323 8.323 7.428 0.895 RESID 11 (Q): N 112.201 112.201 114.425 -2.224 RESID 11 (Q): HA 3.787 3.787 4.079 -0.292 RESID 11 (Q): CA 55.492 55.492 56.779 -1.288 RESID 11 (Q): CB 26.805 26.805 28.930 -2.125 RESID 11 (Q): H 8.425 8.425 7.884 0.541 RESID 12 (H): N 106.607 106.607 112.997 -6.390 RESID 12 (H): HA 4.943 4.943 4.462 0.481 RESID 12 (H): CA 52.272 52.272 55.941 -3.669 RESID 12 (H): CB 27.680 27.680 32.281 -4.601 RESID 12 (H): H 7.708 7.708 7.745 -0.037 RESID 13 (M): N 117.217 117.217 120.592 -3.375 RESID 13 (M): HA 5.460 5.460 4.609 0.851 RESID 13 (M): CA 50.516 50.516 54.254 -3.738 RESID 13 (M): CB 27.098 27.098 31.695 -4.597 RESID 13 (M): H 8.037 8.037 7.594 0.443 RESID 14 (D): N 123.910 123.910 123.783 0.127 RESID 14 (D): HA 5.024 5.024 4.399 0.625 RESID 14 (D): CA 51.101 51.101 52.425 -1.324 RESID 14 (D): CB 37.636 37.636 38.531 -0.895 RESID 14 (D): H 8.805 8.805 8.135 0.670 RESID 15 (S): N 121.832 121.832 117.014 4.818 RESID 15 (S): HA 4.202 4.202 3.674 0.528 RESID 15 (S): CA 58.127 58.127 58.230 -0.103 RESID 15 (S): CB 61.347 61.347 61.926 -0.579 RESID 15 (S): H 8.943 8.943 7.862 1.081 RESID 16 (G): N 111.703 111.703 110.095 1.608 RESID 16 (G): CA 42.905 42.905 44.378 -1.473 RESID 16 (G): H 8.586 8.586 8.187 0.399 RESID 17 (N): N 119.334 119.334 116.814 2.520 RESID 17 (N): HA 4.660 4.660 5.041 -0.381 RESID 17 (N): CA 50.223 50.223 52.767 -2.545 RESID 17 (N): CB 37.346 37.346 39.076 -1.730 RESID 17 (N): H 7.983 7.983 8.501 -0.518 RESID 18 (S): N 117.557 117.557 120.422 -2.865 RESID 18 (S): HA 4.187 4.187 5.049 -0.862 RESID 18 (S): CA 53.443 53.443 55.665 -2.222 RESID 18 (S): CB 60.468 60.468 64.504 -4.036 RESID 18 (S): H 8.291 8.291 8.604 -0.313 RESID 19 (P): HA 4.204 4.204 4.573 -0.369 RESID 19 (P): CA 60.468 60.468 62.612 -2.144 RESID 19 (P): CB 29.147 29.147 32.109 -2.962 RESID 20 (S): N 115.589 115.589 114.157 1.432 RESID 20 (S): HA 4.370 4.370 4.405 -0.035 RESID 20 (S): CA 54.907 54.907 58.849 -3.942 RESID 20 (S): CB 61.347 61.347 63.618 -2.271 RESID 20 (S): H 8.118 8.118 8.297 -0.179 RESID 21 (S): N 118.787 118.787 119.041 -0.254 RESID 21 (S): HA 4.398 4.398 4.235 0.163 RESID 21 (S): CA 56.370 56.370 58.941 -2.571 RESID 21 (S): CB 61.639 61.639 62.636 -0.997 RESID 21 (S): H 8.406 8.406 8.434 -0.028 RESID 22 (S): N 116.967 116.967 116.882 0.085 RESID 22 (S): HA 4.579 4.579 4.139 0.440 RESID 22 (S): CA 56.076 56.076 61.169 -5.093 RESID 22 (S): CB 61.054 61.054 62.091 -1.037 RESID 22 (S): H 8.278 8.278 8.826 -0.548 RESID 23 (S): N 119.166 119.166 117.561 1.605 RESID 23 (S): HA 4.520 4.520 4.099 0.420 RESID 23 (S): CA 57.956 57.956 61.561 -3.605 RESID 23 (S): CB 61.639 61.639 62.938 -1.299 RESID 23 (S): H 8.376 8.376 8.275 0.101 RESID 24 (N): N 120.511 120.511 120.843 -0.332 RESID 24 (N): HA 4.940 4.940 4.373 0.567 RESID 24 (N): CA 50.516 50.516 56.088 -5.572 RESID 24 (N): CB 36.758 36.758 37.686 -0.928 RESID 24 (N): H 8.483 8.483 8.056 0.427 RESID 25 (Y): N 121.549 121.549 118.666 2.883 RESID 25 (Y): HA 3.941 3.941 4.280 -0.339 RESID 25 (Y): CA 59.883 59.883 61.825 -1.942 RESID 25 (Y): CB 36.465 36.465 37.350 -0.885 RESID 25 (Y): H 7.765 7.765 7.617 0.148 RESID 26 (C): N 115.301 115.301 118.200 -2.899 RESID 26 (C): HA 3.784 3.784 3.496 0.288 RESID 26 (C): CA 59.005 59.005 63.247 -4.242 RESID 26 (C): CB 37.636 37.636 25.625 12.011 RESID 26 (C): H 7.800 7.800 7.837 -0.037 RESID 27 (N): N 120.386 120.386 117.919 2.467 RESID 27 (N): HA 4.376 4.376 4.515 -0.139 RESID 27 (N): CA 53.736 53.736 56.813 -3.077 RESID 27 (N): CB 34.416 34.416 38.358 -3.942 RESID 27 (N): H 7.774 7.774 8.147 -0.373 RESID 28 (L): N 120.114 120.114 122.576 -2.462 RESID 28 (L): HA 4.085 4.085 4.036 0.049 RESID 28 (L): CA 55.199 55.199 58.453 -3.254 RESID 28 (L): CB 39.978 39.978 41.390 -1.412 RESID 28 (L): H 7.434 7.434 8.678 -1.244 RESID 29 (M): N 118.101 118.101 118.656 -0.555 RESID 29 (M): HA 4.189 4.189 3.910 0.279 RESID 29 (M): CA 53.443 53.443 59.523 -6.080 RESID 29 (M): CB 28.269 28.269 32.486 -4.217 RESID 29 (M): H 8.474 8.474 8.528 -0.054 RESID 30 (M): N 116.980 116.980 118.778 -1.798 RESID 30 (M): HA 4.308 4.308 4.058 0.250 RESID 30 (M): CA 54.614 54.614 59.745 -5.131 RESID 30 (M): CB 27.098 27.098 32.230 -5.132 RESID 30 (M): H 8.672 8.672 8.294 0.378 RESID 31 (C): N 116.217 116.217 120.349 -4.132 RESID 31 (C): HA 4.713 4.713 4.050 0.663 RESID 31 (C): CA 55.786 55.786 62.858 -7.072 RESID 31 (C): CB 39.392 39.392 27.579 11.813 RESID 31 (C): H 6.592 6.592 8.681 -2.089 RESID 32 (C): N 124.056 124.056 119.891 4.165 RESID 32 (C): HA 4.410 4.410 4.051 0.359 RESID 32 (C): CA 56.078 56.078 62.244 -6.166 RESID 32 (C): CB 37.343 37.343 27.940 9.403 RESID 32 (C): H 9.448 9.448 8.658 0.790 RESID 33 (R): N 116.829 116.829 117.684 -0.855 RESID 33 (R): HA 4.467 4.467 4.483 -0.016 RESID 33 (R): CA 50.809 50.809 54.453 -3.644 RESID 33 (R): CB 26.220 26.220 30.036 -3.816 RESID 33 (R): H 8.099 8.099 8.181 -0.082 RESID 34 (K): N 111.068 111.068 117.853 -6.785 RESID 34 (K): HA 4.360 4.360 4.069 0.291 RESID 34 (K): CA 54.321 54.321 57.500 -3.179 RESID 34 (K): CB 25.634 25.634 30.315 -4.681 RESID 34 (K): H 7.690 7.690 8.129 -0.439 RESID 35 (M): N 116.639 116.639 116.323 0.316 RESID 35 (M): HA 4.749 4.749 4.525 0.224 RESID 35 (M): CA 53.443 53.443 59.569 -6.126 RESID 35 (M): CB 30.903 30.903 33.301 -2.398 RESID 35 (M): H 8.195 8.195 8.609 -0.414 RESID 36 (T): N 107.641 107.641 113.075 -5.434 RESID 36 (T): HA 5.292 5.292 4.191 1.101 RESID 36 (T): CA 58.127 58.127 65.847 -7.720 RESID 36 (T): CB 66.030 66.030 68.154 -2.124 RESID 36 (T): H 7.562 7.562 8.249 -0.687 RESID 37 (Q): N 121.079 121.079 120.409 0.670 RESID 37 (Q): HA 4.554 4.554 4.204 0.350 RESID 37 (Q): CA 52.858 52.858 58.549 -5.691 RESID 37 (Q): CB 26.220 26.220 27.912 -1.692 RESID 37 (Q): H 7.334 7.334 8.548 -1.214 RESID 38 (G): N 118.390 118.390 106.392 11.998 RESID 38 (G): CA 43.783 43.783 45.306 -1.522 RESID 38 (G): H 8.345 8.345 8.168 0.177 RESID 39 (K): N 116.961 116.961 115.479 1.482 RESID 39 (K): HA 3.555 3.555 4.387 -0.832 RESID 39 (K): CA 52.272 52.272 55.081 -2.809 RESID 39 (K): CB 31.196 31.196 33.879 -2.683 RESID 39 (K): H 7.222 7.222 8.312 -1.090 RESID 40 (C): N 119.480 119.480 123.216 -3.736 RESID 40 (C): HA 4.787 4.787 4.505 0.282 RESID 40 (C): CA 50.809 50.809 58.384 -7.575 RESID 40 (C): CB 34.101 34.101 26.161 7.940 RESID 40 (C): H 8.891 8.891 8.717 0.174 RESID 41 (K): N 130.320 130.320 130.892 -0.572 RESID 41 (K): HA 4.550 4.550 4.623 -0.073 RESID 41 (K): CA 53.443 53.443 55.093 -1.650 RESID 41 (K): CB 31.489 31.489 32.773 -1.284 RESID 41 (K): H 7.902 7.902 8.834 -0.932 RESID 42 (P): HA 4.600 4.600 4.531 0.069 RESID 42 (P): CA 63.981 63.981 64.409 -0.428 RESID 42 (P): CB 29.732 29.732 32.292 -2.560 RESID 43 (V): N 111.738 111.738 112.183 -0.445 RESID 43 (V): HA 5.302 5.302 5.022 0.280 RESID 43 (V): CA 56.663 56.663 59.326 -2.663 RESID 43 (V): CB 32.952 32.952 35.851 -2.899 RESID 43 (V): H 6.967 6.967 7.378 -0.411 RESID 44 (N): N 120.558 120.558 122.268 -1.710 RESID 44 (N): HA 4.770 4.770 4.985 -0.215 RESID 44 (N): CA 51.687 51.687 53.748 -2.061 RESID 44 (N): CB 41.734 41.734 41.320 0.414 RESID 44 (N): H 8.741 8.741 9.203 -0.462 RESID 45 (T): N 120.658 120.658 122.417 -1.759 RESID 45 (T): HA 5.142 5.142 4.471 0.671 RESID 45 (T): CA 59.005 59.005 63.360 -4.355 RESID 45 (T): CB 68.079 68.079 68.662 -0.583 RESID 45 (T): H 6.938 6.938 8.338 -1.400 RESID 46 (F): N 125.168 125.168 126.642 -1.474 RESID 46 (F): HA 4.916 4.916 4.750 0.166 RESID 46 (F): CA 54.321 54.321 54.828 -0.506 RESID 46 (F): CB 26.692 26.692 40.475 -13.783 RESID 46 (F): H 9.318 9.318 8.778 0.540 RESID 47 (V): N 121.430 121.430 120.488 0.942 RESID 47 (V): HA 4.212 4.212 4.348 -0.136 RESID 47 (V): CA 59.280 59.280 61.204 -1.924 RESID 47 (V): CB 30.025 30.025 34.075 -4.050 RESID 47 (V): H 9.333 9.333 8.623 0.710 RESID 48 (H): N 125.243 125.243 125.595 -0.352 RESID 48 (H): HA 5.314 5.314 4.817 0.497 RESID 48 (H): CA 51.979 51.979 55.372 -3.393 RESID 48 (H): CB 25.634 25.634 29.557 -3.923 RESID 48 (H): H 8.772 8.772 8.872 -0.100 RESID 49 (E): N 117.070 117.070 122.911 -5.841 RESID 49 (E): HA 4.763 4.763 4.610 0.153 RESID 49 (E): CA 51.101 51.101 55.583 -4.482 RESID 49 (E): CB 28.269 28.269 31.554 -3.285 RESID 49 (E): H 6.558 6.558 8.169 -1.611 RESID 50 (S): N 117.468 117.468 114.924 2.544 RESID 50 (S): HA 4.240 4.240 4.657 -0.417 RESID 50 (S): CA 55.199 55.199 57.515 -2.316 RESID 50 (S): CB 61.932 61.932 65.555 -3.623 RESID 50 (S): H 9.589 9.589 8.088 1.501 RESID 51 (L): N 124.046 124.046 126.868 -2.822 RESID 51 (L): HA 4.088 4.088 3.758 0.330 RESID 51 (L): CA 55.785 55.785 59.072 -3.287 RESID 51 (L): CB 38.514 38.514 41.963 -3.449 RESID 51 (L): H 8.783 8.783 8.129 0.654 RESID 52 (A): N 120.494 120.494 119.538 0.956 RESID 52 (A): HA 3.959 3.959 3.895 0.064 RESID 52 (A): CA 52.858 52.858 54.971 -2.113 RESID 52 (A): CB 15.682 15.682 18.050 -2.368 RESID 52 (A): H 8.462 8.462 8.177 0.285 RESID 53 (D): N 120.265 120.265 118.299 1.966 RESID 53 (D): HA 4.372 4.372 4.413 -0.041 RESID 53 (D): CA 54.907 54.907 57.609 -2.702 RESID 53 (D): CB 37.050 37.050 40.792 -3.742 RESID 53 (D): H 7.835 7.835 8.304 -0.469 RESID 54 (V): N 121.771 121.771 120.975 0.796 RESID 54 (V): HA 3.703 3.703 3.752 -0.049 RESID 54 (V): CA 64.274 64.274 66.375 -2.101 RESID 54 (V): CB 29.147 29.147 31.591 -2.444 RESID 54 (V): H 7.879 7.879 8.808 -0.929 RESID 55 (K): N 119.973 119.973 119.368 0.605 RESID 55 (K): HA 3.641 3.641 4.025 -0.384 RESID 55 (K): CA 57.839 57.839 59.246 -1.407 RESID 55 (K): CB 29.732 29.732 32.334 -2.602 RESID 55 (K): H 9.000 9.000 8.339 0.661 RESID 56 (A): N 120.213 120.213 122.106 -1.893 RESID 56 (A): HA 4.015 4.015 4.180 -0.165 RESID 56 (A): CA 51.394 51.394 54.616 -3.222 RESID 56 (A): CB 14.803 14.803 18.627 -3.824 RESID 56 (A): H 7.534 7.534 7.772 -0.238 RESID 57 (V): N 121.006 121.006 119.850 1.156 RESID 57 (V): HA 3.203 3.203 3.600 -0.397 RESID 57 (V): CA 63.396 63.396 66.828 -3.432 RESID 57 (V): CB 28.561 28.561 30.741 -2.180 RESID 57 (V): H 7.575 7.575 8.648 -1.073 RESID 58 (C): N 113.037 113.037 117.250 -4.213 RESID 58 (C): HA 3.520 3.520 3.958 -0.438 RESID 58 (C): CA 51.979 51.979 61.573 -9.594 RESID 58 (C): CB 36.465 36.465 26.152 10.313 RESID 58 (C): H 6.809 6.809 8.223 -1.414 RESID 59 (S): N 113.164 113.164 112.518 0.646 RESID 59 (S): HA 4.569 4.569 4.481 0.088 RESID 59 (S): CA 55.785 55.785 57.545 -1.760 RESID 59 (S): CB 61.054 61.054 63.330 -2.276 RESID 59 (S): H 7.480 7.480 8.007 -0.527 RESID 60 (Q): N 124.351 124.351 121.997 2.354 RESID 60 (Q): HA 4.599 4.599 4.370 0.229 RESID 60 (Q): CA 52.565 52.565 57.578 -5.013 RESID 60 (Q): CB 22.414 22.414 30.041 -7.627 RESID 60 (Q): H 7.702 7.702 8.188 -0.486 RESID 61 (K): N 122.353 122.353 120.468 1.885 RESID 61 (K): HA 4.261 4.261 4.527 -0.266 RESID 61 (K): CA 54.614 54.614 54.628 -0.014 RESID 61 (K): CB 31.489 31.489 33.391 -1.902 RESID 61 (K): H 7.540 7.540 8.072 -0.532 RESID 62 (K): N 129.878 129.878 127.324 2.554 RESID 62 (K): HA 4.050 4.050 4.129 -0.079 RESID 62 (K): CA 54.907 54.907 56.954 -2.047 RESID 62 (K): CB 30.318 30.318 32.078 -1.760 RESID 62 (K): H 8.408 8.408 8.780 -0.372 RESID 63 (V): N 121.631 121.631 124.334 -2.703 RESID 63 (V): HA 4.516 4.516 4.629 -0.113 RESID 63 (V): CA 56.663 56.663 59.472 -2.809 RESID 63 (V): CB 33.538 33.538 35.462 -1.924 RESID 63 (V): H 8.317 8.317 8.707 -0.390 RESID 64 (T): N 116.885 116.885 116.793 0.092 RESID 64 (T): HA 4.296 4.296 4.481 -0.185 RESID 64 (T): CA 60.468 60.468 61.372 -0.904 RESID 64 (T): CB 67.201 67.201 69.250 -2.049 RESID 64 (T): H 7.965 7.965 8.077 -0.112 RESID 65 (C): N 124.789 124.789 124.581 0.208 RESID 65 (C): HA 4.407 4.407 4.267 0.140 RESID 65 (C): CA 51.101 51.101 59.169 -8.068 RESID 65 (C): CB 36.465 36.465 28.087 8.378 RESID 65 (C): H 8.790 8.790 8.533 0.257 RESID 66 (K): N 128.070 128.070 125.078 2.992 RESID 66 (K): HA 3.993 3.993 4.099 -0.106 RESID 66 (K): CA 56.663 56.663 57.683 -1.020 RESID 66 (K): CB 28.854 28.854 30.717 -1.863 RESID 66 (K): H 10.959 10.959 8.613 2.346 RESID 67 (D): N 117.000 117.000 121.486 -4.486 RESID 67 (D): HA 4.459 4.459 4.558 -0.099 RESID 67 (D): CA 50.809 50.809 54.924 -4.115 RESID 67 (D): CB 37.636 37.636 41.001 -3.365 RESID 67 (D): H 8.021 8.021 8.544 -0.523 RESID 68 (G): N 108.831 108.831 109.405 -0.574 RESID 68 (G): CA 42.612 42.612 44.989 -2.377 RESID 68 (G): H 8.029 8.029 8.361 -0.332 RESID 69 (Q): N 120.061 120.061 119.030 1.031 RESID 69 (Q): HA 4.357 4.357 4.095 0.262 RESID 69 (Q): CA 54.264 54.264 57.531 -3.267 RESID 69 (Q): CB 27.683 27.683 29.450 -1.767 RESID 69 (Q): H 8.115 8.115 9.125 -1.010 RESID 70 (T): N 112.531 112.531 112.785 -0.254 RESID 70 (T): HA 4.475 4.475 4.469 0.006 RESID 70 (T): CA 58.712 58.712 60.026 -1.314 RESID 70 (T): CB 67.201 67.201 70.398 -3.197 RESID 70 (T): H 8.553 8.553 7.803 0.750 RESID 71 (N): N 119.619 119.619 120.273 -0.654 RESID 71 (N): HA 4.847 4.847 4.498 0.349 RESID 71 (N): CA 50.516 50.516 52.654 -2.138 RESID 71 (N): CB 35.587 35.587 38.828 -3.241 RESID 71 (N): H 8.219 8.219 8.474 -0.255 RESID 72 (C): N 118.100 118.100 124.429 -6.329 RESID 72 (C): HA 5.424 5.424 4.914 0.510 RESID 72 (C): CA 56.956 56.956 57.218 -0.262 RESID 72 (C): CB 43.198 43.198 26.914 16.284 RESID 72 (C): H 7.477 7.477 7.909 -0.432 RESID 73 (Y): N 119.843 119.843 123.108 -3.265 RESID 73 (Y): HA 5.121 5.121 4.952 0.169 RESID 73 (Y): CA 55.199 55.199 56.650 -1.451 RESID 73 (Y): CB 41.441 41.441 38.802 2.639 RESID 73 (Y): H 8.983 8.983 9.537 -0.554 RESID 74 (Q): N 123.174 123.174 126.119 -2.945 RESID 74 (Q): HA 5.408 5.408 4.714 0.694 RESID 74 (Q): CA 49.930 49.930 55.125 -5.195 RESID 74 (Q): H 9.477 9.477 9.209 0.268 RESID 75 (S): N 122.742 122.742 122.997 -0.255 RESID 75 (S): HA 4.679 4.679 4.432 0.247 RESID 75 (S): CA 55.764 55.764 59.199 -3.435 RESID 75 (S): CB 62.424 62.424 64.049 -1.625 RESID 75 (S): H 9.286 9.286 9.006 0.280 RESID 76 (K): N 127.293 127.293 120.989 6.304 RESID 76 (K): HA 4.202 4.202 3.926 0.276 RESID 76 (K): CA 56.370 56.370 59.650 -3.280 RESID 76 (K): CB 30.318 30.318 32.306 -1.988 RESID 76 (K): H 8.938 8.938 8.964 -0.026 RESID 77 (S): N 114.297 114.297 110.464 3.833 RESID 77 (S): HA 4.888 4.888 4.777 0.111 RESID 77 (S): CA 53.736 53.736 56.121 -2.385 RESID 77 (S): CB 62.810 62.810 66.460 -3.650 RESID 77 (S): H 8.592 8.592 7.693 0.899 RESID 78 (T): N 113.859 113.859 113.566 0.293 RESID 78 (T): HA 3.254 3.254 4.126 -0.872 RESID 78 (T): CA 59.883 59.883 63.275 -3.392 RESID 78 (T): CB 66.908 66.908 69.067 -2.159 RESID 78 (T): H 8.134 8.134 8.328 -0.194 RESID 79 (M): N 121.299 121.299 122.544 -1.245 RESID 79 (M): HA 4.643 4.643 4.734 -0.091 RESID 79 (M): CA 52.858 52.858 54.405 -1.547 RESID 79 (M): CB 34.416 34.416 37.682 -3.266 RESID 79 (M): H 8.508 8.508 8.906 -0.398 RESID 80 (R): N 122.767 122.767 122.812 -0.045 RESID 80 (R): HA 4.376 4.376 4.686 -0.310 RESID 80 (R): CA 54.907 54.907 56.575 -1.668 RESID 80 (R): CB 27.391 27.391 30.465 -3.074 RESID 80 (R): H 9.508 9.508 8.949 0.559 RESID 81 (I): N 120.594 120.594 121.975 -1.381 RESID 81 (I): HA 5.284 5.284 5.176 0.108 RESID 81 (I): CA 56.663 56.663 58.426 -1.763 RESID 81 (I): CB 39.978 39.978 42.376 -2.398 RESID 81 (I): H 8.645 8.645 9.144 -0.499 RESID 82 (T): N 119.200 119.200 117.907 1.293 RESID 82 (T): HA 5.020 5.020 4.840 0.180 RESID 82 (T): CA 60.176 60.176 60.241 -0.065 RESID 82 (T): CB 68.372 68.372 67.900 0.472 RESID 82 (T): H 9.256 9.256 8.956 0.300 RESID 83 (D): N 127.841 127.841 126.743 1.098 RESID 83 (D): HA 5.029 5.029 4.638 0.391 RESID 83 (D): CA 51.101 51.101 54.561 -3.460 RESID 83 (D): CB 40.563 40.563 41.349 -0.786 RESID 83 (D): H 9.241 9.241 8.756 0.485 RESID 84 (C): N 122.123 122.123 127.110 -4.987 RESID 84 (C): HA 5.940 5.940 4.845 1.095 RESID 84 (C): CA 49.345 49.345 57.661 -8.316 RESID 84 (C): CB 36.465 36.465 27.825 8.640 RESID 84 (C): H 8.808 8.808 8.607 0.201 RESID 85 (R): N 122.200 122.200 126.747 -4.547 RESID 85 (R): HA 5.412 5.412 5.393 0.019 RESID 85 (R): CA 52.272 52.272 54.116 -1.844 RESID 85 (R): CB 30.903 30.903 35.601 -4.698 RESID 85 (R): H 8.204 8.204 9.425 -1.221 RESID 86 (E): N 128.674 128.674 122.549 6.125 RESID 86 (E): HA 4.288 4.288 4.725 -0.437 RESID 86 (E): CA 55.199 55.199 55.573 -0.374 RESID 86 (E): CB 29.732 29.732 30.724 -0.992 RESID 86 (E): H 8.762 8.762 8.524 0.238 RESID 87 (T): N 115.660 115.660 113.880 1.780 RESID 87 (T): HA 4.507 4.507 4.383 0.124 RESID 87 (T): CA 58.127 58.127 60.492 -2.365 RESID 87 (T): CB 68.665 68.665 69.383 -0.718 RESID 87 (T): H 8.118 8.118 8.996 -0.878 RESID 88 (G): N 107.768 107.768 107.493 0.275 RESID 88 (G): CA 43.490 43.490 45.292 -1.802 RESID 88 (G): H 8.774 8.774 8.652 0.122 RESID 89 (S): N 112.931 112.931 115.112 -2.181 RESID 89 (S): HA 4.503 4.503 4.443 0.060 RESID 89 (S): CA 55.199 55.199 57.462 -2.263 RESID 89 (S): CB 61.054 61.054 64.409 -3.355 RESID 89 (S): H 7.597 7.597 7.831 -0.234 RESID 90 (S): N 118.245 118.245 119.344 -1.099 RESID 90 (S): HA 3.943 3.943 4.169 -0.226 RESID 90 (S): CA 56.370 56.370 59.533 -3.163 RESID 90 (S): CB 60.468 60.468 62.882 -2.414 RESID 90 (S): H 6.989 6.989 7.675 -0.686 RESID 91 (K): N 129.777 129.777 128.878 0.899 RESID 91 (K): HA 4.431 4.431 4.584 -0.153 RESID 91 (K): CA 53.443 53.443 54.175 -0.732 RESID 91 (K): CB 31.489 31.489 33.031 -1.542 RESID 91 (K): H 7.527 7.527 8.439 -0.912 RESID 92 (Y): N 131.912 131.912 124.124 7.788 RESID 92 (Y): HA 3.718 3.718 4.265 -0.547 RESID 92 (Y): CA 56.078 56.078 58.136 -2.058 RESID 92 (Y): CB 35.880 35.880 38.406 -2.526 RESID 92 (Y): H 9.290 9.290 8.437 0.853 RESID 93 (P): HA 3.028 3.028 3.804 -0.776 RESID 93 (P): CA 61.347 61.347 62.936 -1.589 RESID 93 (P): CB 31.196 31.196 32.243 -1.047 RESID 94 (N): N 130.934 130.934 120.469 10.465 RESID 94 (N): HA 4.943 4.943 4.602 0.341 RESID 94 (N): CA 49.630 49.630 53.518 -3.888 RESID 94 (N): CB 35.001 35.001 37.718 -2.716 RESID 94 (N): H 8.823 8.823 8.370 0.453 RESID 95 (C): N 122.402 122.402 122.116 0.286 RESID 95 (C): HA 4.840 4.840 4.298 0.542 RESID 95 (C): CA 50.516 50.516 57.433 -6.917 RESID 95 (C): CB 35.880 35.880 25.128 10.752 RESID 95 (C): H 7.687 7.687 8.363 -0.676 RESID 96 (A): N 129.346 129.346 132.412 -3.066 RESID 96 (A): HA 4.746 4.746 4.302 0.444 RESID 96 (A): CA 49.052 49.052 51.271 -2.219 RESID 96 (A): CB 19.194 19.194 17.835 1.359 RESID 96 (A): H 8.634 8.634 8.199 0.435 RESID 97 (Y): N 118.353 118.353 122.896 -4.543 RESID 97 (Y): HA 4.904 4.904 5.248 -0.344 RESID 97 (Y): CA 55.785 55.785 58.412 -2.627 RESID 97 (Y): CB 41.441 41.441 40.192 1.249 RESID 97 (Y): H 9.368 9.368 8.256 1.112 RESID 98 (K): N 125.559 125.559 119.273 6.286 RESID 98 (K): HA 4.743 4.743 4.732 0.011 RESID 98 (K): CA 52.565 52.565 54.507 -1.942 RESID 98 (K): CB 31.489 31.489 37.112 -5.623 RESID 98 (K): H 9.427 9.427 9.269 0.158 RESID 99 (T): N 126.667 126.667 117.062 9.605 RESID 99 (T): HA 5.243 5.243 5.146 0.097 RESID 99 (T): CA 60.176 60.176 60.678 -0.502 RESID 99 (T): CB 68.665 68.665 71.510 -2.845 RESID 99 (T): H 9.055 9.055 8.589 0.466 RESID 100 (T): N 124.517 124.517 122.239 2.278 RESID 100 (T): HA 4.637 4.637 4.596 0.041 RESID 100 (T): CA 59.883 59.883 61.839 -1.956 RESID 100 (T): CB 68.372 68.372 69.100 -0.728 RESID 100 (T): H 8.855 8.855 8.764 0.091 RESID 101 (Q): N 128.586 128.586 128.000 0.586 RESID 101 (Q): HA 5.180 5.180 4.381 0.799 RESID 101 (Q): CA 53.150 53.150 56.709 -3.559 RESID 101 (Q): CB 27.098 27.098 28.221 -1.123 RESID 101 (Q): H 8.823 8.823 8.829 -0.006 RESID 102 (V): N 121.495 121.495 121.252 0.243 RESID 102 (V): HA 4.639 4.639 4.705 -0.066 RESID 102 (V): CA 57.834 57.834 59.639 -1.805 RESID 102 (V): CB 34.123 34.123 35.928 -1.805 RESID 102 (V): H 8.643 8.643 8.986 -0.343 RESID 103 (E): N 122.031 122.031 118.995 3.036 RESID 103 (E): HA 5.400 5.400 5.333 0.067 RESID 103 (E): CA 52.565 52.565 54.289 -1.724 RESID 103 (E): CB 28.269 28.269 31.248 -2.979 RESID 103 (E): H 8.068 8.068 8.367 -0.299 RESID 104 (K): N 122.283 122.283 122.532 -0.249 RESID 104 (K): HA 4.795 4.795 4.633 0.162 RESID 104 (K): CA 51.979 51.979 54.109 -2.130 RESID 104 (K): CB 37.050 37.050 36.750 0.300 RESID 104 (K): H 8.336 8.336 8.856 -0.520 RESID 105 (H): N 119.366 119.366 119.407 -0.041 RESID 105 (H): HA 4.407 4.407 4.762 -0.355 RESID 105 (H): CA 54.321 54.321 57.301 -2.980 RESID 105 (H): CB 25.341 25.341 29.461 -4.120 RESID 105 (H): H 9.202 9.202 8.541 0.661 RESID 106 (I): N 114.175 114.175 118.562 -4.387 RESID 106 (I): HA 4.997 4.997 4.577 0.420 RESID 106 (I): CA 57.541 57.541 60.994 -3.453 RESID 106 (I): CB 38.807 38.807 39.281 -0.474 RESID 106 (I): H 8.447 8.447 8.854 -0.407 RESID 107 (I): N 122.400 122.400 125.947 -3.547 RESID 107 (I): HA 5.296 5.296 4.925 0.371 RESID 107 (I): CA 57.541 57.541 58.536 -0.995 RESID 107 (I): CB 36.758 36.758 37.022 -0.264 RESID 107 (I): H 8.314 8.314 8.977 -0.663 RESID 108 (V): N 118.187 118.187 123.979 -5.792 RESID 108 (V): HA 4.888 4.888 4.619 0.270 RESID 108 (V): CA 55.199 55.199 58.918 -3.719 RESID 108 (V): CB 32.074 32.074 34.796 -2.722 RESID 108 (V): H 8.907 8.907 9.064 -0.157 RESID 109 (A): N 122.660 122.660 122.462 0.198 RESID 109 (A): HA 5.296 5.296 5.260 0.036 RESID 109 (A): CA 48.174 48.174 49.946 -1.772 RESID 109 (A): CB 19.194 19.194 19.812 -0.618 RESID 109 (A): H 8.706 8.706 8.404 0.302 RESID 110 (C): N 120.404 120.404 123.850 -3.446 RESID 110 (C): HA 5.680 5.680 5.372 0.308 RESID 110 (C): CA 53.443 53.443 57.168 -3.725 RESID 110 (C): CB 47.003 47.003 28.913 18.090 RESID 110 (C): H 8.797 8.797 9.350 -0.553 RESID 111 (G): N 111.123 111.123 112.270 -1.147 RESID 111 (G): CA 42.905 42.905 45.645 -2.740 RESID 111 (G): H 9.107 9.107 8.947 0.160 RESID 112 (G): N 107.554 107.554 108.220 -0.666 RESID 112 (G): CA 40.856 40.856 45.030 -4.174 RESID 112 (G): H 8.206 8.206 8.282 -0.076 RESID 113 (K): N 118.578 118.578 119.277 -0.699 RESID 113 (K): HA 4.384 4.384 4.104 0.280 RESID 113 (K): CA 51.100 51.100 55.905 -4.805 RESID 113 (K): CB 32.367 32.367 31.899 0.468 RESID 113 (K): H 7.774 7.774 8.106 -0.332 RESID 114 (P): HA 4.615 4.615 4.485 0.130 RESID 114 (P): C 3.597 3.597 176.198 -172.601 RESID 114 (P): CA 60.448 60.448 61.618 -1.170 RESID 114 (P): CB 31.781 31.781 32.316 -0.535 RESID 115 (S): N 116.201 116.201 116.594 -0.393 RESID 115 (S): HA 3.954 3.954 4.280 -0.326 RESID 115 (S): CA 56.078 56.078 58.688 -2.610 RESID 115 (S): CB 60.761 60.761 61.860 -1.099 RESID 115 (S): H 8.201 8.201 8.367 -0.166 RESID 116 (V): N 120.540 120.540 117.984 2.556 RESID 116 (V): HA 4.858 4.858 4.752 0.106 RESID 116 (V): CA 56.078 56.078 57.833 -1.754 RESID 116 (V): CB 31.196 31.196 34.597 -3.401 RESID 116 (V): H 8.511 8.511 8.113 0.398 RESID 117 (P): HA 4.508 4.508 4.698 -0.190 RESID 117 (P): CA 60.468 60.468 62.742 -2.274 RESID 117 (P): CB 27.391 27.391 32.027 -4.636 RESID 118 (V): N 111.972 111.972 114.857 -2.885 RESID 118 (V): HA 4.532 4.532 4.286 0.246 RESID 118 (V): CA 58.419 58.419 61.505 -3.086 RESID 118 (V): CB 31.781 31.781 33.236 -1.455 RESID 118 (V): H 8.927 8.927 8.639 0.288 RESID 119 (H): N 121.264 121.264 116.847 4.417 RESID 119 (H): HA 5.324 5.324 4.302 1.022 RESID 119 (H): CA 53.443 53.443 54.467 -1.024 RESID 119 (H): CB 30.025 30.025 34.008 -3.983 RESID 119 (H): H 7.616 7.616 6.987 0.629 RESID 120 (F): HA 4.283 4.283 4.643 -0.360 RESID 120 (F): CA 55.785 55.785 56.796 -1.011 RESID 120 (F): CB 36.172 36.172 41.401 -5.229 RESID 121 (D): N 131.399 131.399 127.076 4.323 RESID 121 (D): HA 4.668 4.668 4.453 0.215 RESID 121 (D): CA 54.614 54.614 53.593 1.021 RESID 121 (D): CB 44.076 44.076 43.080 0.996 RESID 121 (D): H 8.644 8.644 8.323 0.321 RESID 122 (A): N 116.961 116.961 118.441 -1.480 RESID 122 (A): HA 4.491 4.491 4.503 -0.012 RESID 122 (A): CA 49.345 49.345 51.206 -1.861 RESID 122 (A): CB 19.194 19.194 21.212 -2.018 RESID 122 (A): H 7.419 7.419 6.937 0.482 RESID 123 (S): N 112.579 112.579 115.455 -2.876 RESID 123 (S): HA 5.325 5.325 5.654 -0.329 RESID 123 (S): CA 54.321 54.321 57.663 -3.342 RESID 123 (S): CB 63.981 63.981 66.065 -2.084 RESID 123 (S): H 8.092 8.092 8.642 -0.550 N HA C CA CB H RESID 3 (S): 9.475 -0.050 ----- -3.067 -1.110 0.429 RESID 4 (A): 0.997 0.298 ----- -1.732 -1.930 0.610 RESID 5 (A): -0.851 0.078 ----- -2.982 -2.792 0.383 RESID 6 (A): 4.324 -0.042 ----- -2.625 -2.980 -0.432 RESID 7 (K): 3.501 -0.112 ----- -0.796 -3.092 1.082 RESID 8 (F): -0.654 0.278 ----- -1.439 -2.141 -0.669 RESID 9 (E): 0.382 0.284 ----- -1.677 5.734 -0.715 RESID 10 (R): 4.998 0.276 ----- -0.716 -2.111 0.895 RESID 11 (Q): -2.224 -0.292 ----- -1.288 -2.125 0.541 RESID 12 (H): -6.390 0.481 ----- -3.669 -4.601 -0.037 RESID 13 (M): -3.375 0.851 ----- -3.738 -4.597 0.443 RESID 14 (D): 0.127 0.625 ----- -1.324 -0.895 0.670 RESID 15 (S): 4.818 0.528 ----- -0.103 -0.579 1.081 RESID 16 (G): 1.608 ----- ----- -1.473 ----- 0.399 RESID 17 (N): 2.520 -0.381 ----- -2.545 -1.730 -0.518 RESID 18 (S): -2.865 -0.862 ----- -2.222 -4.036 -0.313 RESID 19 (P): ----- -0.369 ----- -2.144 -2.962 ----- RESID 20 (S): 1.432 -0.035 ----- -3.942 -2.271 -0.179 RESID 21 (S): -0.254 0.163 ----- -2.571 -0.997 -0.028 RESID 22 (S): 0.085 0.440 ----- -5.093 -1.037 -0.548 RESID 23 (S): 1.605 0.420 ----- -3.605 -1.299 0.101 RESID 24 (N): -0.332 0.567 ----- -5.572 -0.928 0.427 RESID 25 (Y): 2.883 -0.339 ----- -1.942 -0.885 0.148 RESID 26 (C): -2.899 0.288 ----- -4.242 12.011 -0.037 RESID 27 (N): 2.467 -0.139 ----- -3.077 -3.942 -0.373 RESID 28 (L): -2.462 0.049 ----- -3.254 -1.412 -1.244 RESID 29 (M): -0.555 0.279 ----- -6.080 -4.217 -0.054 RESID 30 (M): -1.798 0.250 ----- -5.131 -5.132 0.378 RESID 31 (C): -4.132 0.663 ----- -7.072 11.813 -2.089 RESID 32 (C): 4.165 0.359 ----- -6.166 9.403 0.790 RESID 33 (R): -0.855 -0.016 ----- -3.644 -3.816 -0.082 RESID 34 (K): -6.785 0.291 ----- -3.179 -4.681 -0.439 RESID 35 (M): 0.316 0.224 ----- -6.126 -2.398 -0.414 RESID 36 (T): -5.434 1.101 ----- -7.720 -2.124 -0.687 RESID 37 (Q): 0.670 0.350 ----- -5.691 -1.692 -1.214 RESID 38 (G): 11.998 ----- ----- -1.522 ----- 0.177 RESID 39 (K): 1.482 -0.832 ----- -2.809 -2.683 -1.090 RESID 40 (C): -3.736 0.282 ----- -7.575 7.940 0.174 RESID 41 (K): -0.572 -0.073 ----- -1.650 -1.284 -0.932 RESID 42 (P): ----- 0.069 ----- -0.428 -2.560 ----- RESID 43 (V): -0.445 0.280 ----- -2.663 -2.899 -0.411 RESID 44 (N): -1.710 -0.215 ----- -2.061 0.414 -0.462 RESID 45 (T): -1.759 0.671 ----- -4.355 -0.583 -1.400 RESID 46 (F): -1.474 0.166 ----- -0.506 -13.783 0.540 RESID 47 (V): 0.942 -0.136 ----- -1.924 -4.050 0.710 RESID 48 (H): -0.352 0.497 ----- -3.393 -3.923 -0.100 RESID 49 (E): -5.841 0.153 ----- -4.482 -3.285 -1.611 RESID 50 (S): 2.544 -0.417 ----- -2.316 -3.623 1.501 RESID 51 (L): -2.822 0.330 ----- -3.287 -3.449 0.654 RESID 52 (A): 0.956 0.064 ----- -2.113 -2.368 0.285 RESID 53 (D): 1.966 -0.041 ----- -2.702 -3.742 -0.469 RESID 54 (V): 0.796 -0.049 ----- -2.101 -2.444 -0.929 RESID 55 (K): 0.605 -0.384 ----- -1.407 -2.602 0.661 RESID 56 (A): -1.893 -0.165 ----- -3.222 -3.824 -0.238 RESID 57 (V): 1.156 -0.397 ----- -3.432 -2.180 -1.073 RESID 58 (C): -4.213 -0.438 ----- -9.594 10.313 -1.414 RESID 59 (S): 0.646 0.088 ----- -1.760 -2.276 -0.527 RESID 60 (Q): 2.354 0.229 ----- -5.013 -7.627 -0.486 RESID 61 (K): 1.885 -0.266 ----- -0.014 -1.902 -0.532 RESID 62 (K): 2.554 -0.079 ----- -2.047 -1.760 -0.372 RESID 63 (V): -2.703 -0.113 ----- -2.809 -1.924 -0.390 RESID 64 (T): 0.092 -0.185 ----- -0.904 -2.049 -0.112 RESID 65 (C): 0.208 0.140 ----- -8.068 8.378 0.257 RESID 66 (K): 2.992 -0.106 ----- -1.020 -1.863 2.346 RESID 67 (D): -4.486 -0.099 ----- -4.115 -3.365 -0.523 RESID 68 (G): -0.574 ----- ----- -2.377 ----- -0.332 RESID 69 (Q): 1.031 0.262 ----- -3.267 -1.767 -1.010 RESID 70 (T): -0.254 0.006 ----- -1.314 -3.197 0.750 RESID 71 (N): -0.654 0.349 ----- -2.138 -3.241 -0.255 RESID 72 (C): -6.329 0.510 ----- -0.262 16.284 -0.432 RESID 73 (Y): -3.265 0.169 ----- -1.451 2.639 -0.554 RESID 74 (Q): -2.945 0.694 ----- -5.195 ----- 0.268 RESID 75 (S): -0.255 0.247 ----- -3.435 -1.625 0.280 RESID 76 (K): 6.304 0.276 ----- -3.280 -1.988 -0.026 RESID 77 (S): 3.833 0.111 ----- -2.385 -3.650 0.899 RESID 78 (T): 0.293 -0.872 ----- -3.392 -2.159 -0.194 RESID 79 (M): -1.245 -0.091 ----- -1.547 -3.266 -0.398 RESID 80 (R): -0.045 -0.310 ----- -1.668 -3.074 0.559 RESID 81 (I): -1.381 0.108 ----- -1.763 -2.398 -0.499 RESID 82 (T): 1.293 0.180 ----- -0.065 0.472 0.300 RESID 83 (D): 1.098 0.391 ----- -3.460 -0.786 0.485 RESID 84 (C): -4.987 1.095 ----- -8.316 8.640 0.201 RESID 85 (R): -4.547 0.019 ----- -1.844 -4.698 -1.221 RESID 86 (E): 6.125 -0.437 ----- -0.374 -0.992 0.238 RESID 87 (T): 1.780 0.124 ----- -2.365 -0.718 -0.878 RESID 88 (G): 0.275 ----- ----- -1.802 ----- 0.122 RESID 89 (S): -2.181 0.060 ----- -2.263 -3.355 -0.234 RESID 90 (S): -1.099 -0.226 ----- -3.163 -2.414 -0.686 RESID 91 (K): 0.899 -0.153 ----- -0.732 -1.542 -0.912 RESID 92 (Y): 7.788 -0.547 ----- -2.058 -2.526 0.853 RESID 93 (P): ----- -0.776 ----- -1.589 -1.047 ----- RESID 94 (N): 10.465 0.341 ----- -3.888 -2.716 0.453 RESID 95 (C): 0.286 0.542 ----- -6.917 10.752 -0.676 RESID 96 (A): -3.066 0.444 ----- -2.219 1.359 0.435 RESID 97 (Y): -4.543 -0.344 ----- -2.627 1.249 1.112 RESID 98 (K): 6.286 0.011 ----- -1.942 -5.623 0.158 RESID 99 (T): 9.605 0.097 ----- -0.502 -2.845 0.466 RESID 100 (T): 2.278 0.041 ----- -1.956 -0.728 0.091 RESID 101 (Q): 0.586 0.799 ----- -3.559 -1.123 -0.006 RESID 102 (V): 0.243 -0.066 ----- -1.805 -1.805 -0.343 RESID 103 (E): 3.036 0.067 ----- -1.724 -2.979 -0.299 RESID 104 (K): -0.249 0.162 ----- -2.130 0.300 -0.520 RESID 105 (H): -0.041 -0.355 ----- -2.980 -4.120 0.661 RESID 106 (I): -4.387 0.420 ----- -3.453 -0.474 -0.407 RESID 107 (I): -3.547 0.371 ----- -0.995 -0.264 -0.663 RESID 108 (V): -5.792 0.270 ----- -3.719 -2.722 -0.157 RESID 109 (A): 0.198 0.036 ----- -1.772 -0.618 0.302 RESID 110 (C): -3.446 0.308 ----- -3.725 18.090 -0.553 RESID 111 (G): -1.147 ----- ----- -2.740 ----- 0.160 RESID 112 (G): -0.666 ----- ----- -4.174 ----- -0.076 RESID 113 (K): -0.699 0.280 ----- -4.805 0.468 -0.332 RESID 114 (P): ----- 0.130 -172.601 -1.170 -0.535 ----- RESID 115 (S): -0.393 -0.326 ----- -2.610 -1.099 -0.166 RESID 116 (V): 2.556 0.106 ----- -1.754 -3.401 0.398 RESID 117 (P): ----- -0.190 ----- -2.274 -4.636 ----- RESID 118 (V): -2.885 0.246 ----- -3.086 -1.455 0.288 RESID 119 (H): 4.417 1.022 ----- -1.024 -3.983 0.629 RESID 120 (F): ----- -0.360 ----- -1.011 -5.229 ----- RESID 121 (D): 4.323 0.215 ----- 1.021 0.996 0.321 RESID 122 (A): -1.480 -0.012 ----- -1.861 -2.018 0.482 RESID 123 (S): -2.876 -0.329 ----- -3.342 -2.084 -0.550 DATA CS_STAT_INFO N RMS: 3.505 ppm Count: 116 Average Difference: -0.180 +/- 3.516 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 119 Average Difference: -0.088 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 172.601 ppm Count: 1 Average Difference: 172.601 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.390 ppm Count: 122 Average Difference: 2.832 +/- 1.871 ppm DATA CS_STAT_INFO CB RMS: 4.576 ppm Count: 115 Average Difference: 1.098 +/- 4.461 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 116 Average Difference: 0.082 +/- 0.675 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 123.330 2.789 RESID 2 (E): HA 4.370 4.370 4.395 -0.025 RESID 2 (E): CA 53.440 53.440 56.555 -3.115 RESID 2 (E): CB 29.147 29.147 30.876 -1.729 RESID 2 (E): H 8.448 8.448 8.703 -0.255 RESID 3 (S): N 124.530 124.530 116.088 8.442 RESID 3 (S): HA 4.500 4.500 4.491 0.009 RESID 3 (S): CA 54.907 54.907 58.004 -3.097 RESID 3 (S): CB 62.511 62.511 63.391 -0.880 RESID 3 (S): H 8.755 8.755 8.341 0.414 RESID 4 (A): N 125.341 125.341 124.873 0.468 RESID 4 (A): HA 4.216 4.216 3.918 0.298 RESID 4 (A): CA 52.858 52.858 54.409 -1.551 RESID 4 (A): CB 15.389 15.389 17.202 -1.813 RESID 4 (A): H 8.961 8.961 8.232 0.729 RESID 5 (A): N 121.896 121.896 122.953 -1.057 RESID 5 (A): HA 4.375 4.375 4.230 0.145 RESID 5 (A): CA 52.565 52.565 55.304 -2.740 RESID 5 (A): CB 15.974 15.974 18.605 -2.631 RESID 5 (A): H 8.659 8.659 8.358 0.301 RESID 6 (A): N 123.734 123.734 120.537 3.197 RESID 6 (A): HA 4.216 4.216 4.353 -0.137 RESID 6 (A): CA 52.272 52.272 55.027 -2.755 RESID 6 (A): CB 15.389 15.389 18.079 -2.690 RESID 6 (A): H 8.009 8.009 8.644 -0.635 RESID 7 (K): N 123.118 123.118 119.847 3.271 RESID 7 (K): HA 4.025 4.025 4.144 -0.119 RESID 7 (K): CA 57.834 57.834 58.577 -0.743 RESID 7 (K): CB 29.732 29.732 32.514 -2.782 RESID 7 (K): H 8.737 8.737 7.567 1.170 RESID 8 (F): N 120.604 120.604 121.986 -1.382 RESID 8 (F): HA 4.388 4.388 4.203 0.185 RESID 8 (F): CA 59.298 59.298 61.318 -2.019 RESID 8 (F): CB 36.465 36.465 38.646 -2.181 RESID 8 (F): H 8.058 8.058 8.845 -0.787 RESID 9 (E): N 119.978 119.978 119.453 0.525 RESID 9 (E): HA 3.742 3.742 3.329 0.413 RESID 9 (E): CA 58.127 58.127 59.699 -1.572 RESID 9 (E): CB 35.001 35.001 29.458 5.543 RESID 9 (E): H 7.922 7.922 8.680 -0.758 RESID 10 (R): N 120.914 120.914 118.228 2.686 RESID 10 (R): HA 4.197 4.197 3.950 0.247 RESID 10 (R): CA 56.663 56.663 58.907 -2.244 RESID 10 (R): CB 27.683 27.683 29.613 -1.931 RESID 10 (R): H 8.323 8.323 8.230 0.093 RESID 11 (Q): N 112.201 112.201 117.227 -5.026 RESID 11 (Q): HA 3.787 3.787 4.001 -0.214 RESID 11 (Q): CA 55.492 55.492 59.184 -3.692 RESID 11 (Q): CB 26.805 26.805 29.022 -2.217 RESID 11 (Q): H 8.425 8.425 8.381 0.044 RESID 12 (H): N 106.607 106.607 115.511 -8.904 RESID 12 (H): HA 4.943 4.943 4.744 0.199 RESID 12 (H): CA 52.272 52.272 55.579 -3.307 RESID 12 (H): CB 27.680 27.680 32.458 -4.778 RESID 12 (H): H 7.708 7.708 7.938 -0.230 RESID 13 (M): N 117.217 117.217 120.365 -3.148 RESID 13 (M): HA 5.460 5.460 4.338 1.122 RESID 13 (M): CA 50.516 50.516 56.337 -5.822 RESID 13 (M): CB 27.098 27.098 32.445 -5.347 RESID 13 (M): H 8.037 8.037 7.855 0.182 RESID 14 (D): N 123.910 123.910 121.991 1.919 RESID 14 (D): HA 5.024 5.024 4.661 0.363 RESID 14 (D): CA 51.101 51.101 53.245 -2.144 RESID 14 (D): CB 37.636 37.636 44.059 -6.423 RESID 14 (D): H 8.805 8.805 7.959 0.846 RESID 15 (S): N 121.832 121.832 114.572 7.260 RESID 15 (S): HA 4.202 4.202 4.756 -0.554 RESID 15 (S): CA 58.127 58.127 57.062 1.065 RESID 15 (S): CB 61.347 61.347 63.873 -2.526 RESID 15 (S): H 8.943 8.943 8.263 0.680 RESID 16 (G): N 111.703 111.703 112.319 -0.616 RESID 16 (G): CA 42.905 42.905 45.674 -2.769 RESID 16 (G): H 8.586 8.586 8.814 -0.228 RESID 17 (N): N 119.334 119.334 121.553 -2.219 RESID 17 (N): HA 4.660 4.660 4.676 -0.016 RESID 17 (N): CA 50.223 50.223 52.937 -2.714 RESID 17 (N): CB 37.346 37.346 38.037 -0.691 RESID 17 (N): H 7.983 7.983 8.722 -0.739 RESID 18 (S): N 117.557 117.557 116.982 0.575 RESID 18 (S): HA 4.187 4.187 4.743 -0.556 RESID 18 (S): CA 53.443 53.443 57.126 -3.683 RESID 18 (S): CB 60.468 60.468 63.213 -2.745 RESID 18 (S): H 8.291 8.291 8.177 0.114 RESID 19 (P): HA 4.204 4.204 4.426 -0.222 RESID 19 (P): CA 60.468 60.468 62.631 -2.163 RESID 19 (P): CB 29.147 29.147 31.977 -2.830 RESID 20 (S): N 115.589 115.589 114.082 1.507 RESID 20 (S): HA 4.370 4.370 4.196 0.174 RESID 20 (S): CA 54.907 54.907 58.443 -3.536 RESID 20 (S): CB 61.347 61.347 62.990 -1.643 RESID 20 (S): H 8.118 8.118 8.365 -0.247 RESID 21 (S): N 118.787 118.787 115.781 3.006 RESID 21 (S): HA 4.398 4.398 4.364 0.034 RESID 21 (S): CA 56.370 56.370 57.879 -1.509 RESID 21 (S): CB 61.639 61.639 63.885 -2.246 RESID 21 (S): H 8.406 8.406 8.401 0.005 RESID 22 (S): N 116.967 116.967 118.730 -1.763 RESID 22 (S): HA 4.579 4.579 4.755 -0.176 RESID 22 (S): CA 56.076 56.076 57.442 -1.366 RESID 22 (S): CB 61.054 61.054 64.695 -3.641 RESID 22 (S): H 8.278 8.278 8.168 0.110 RESID 23 (S): N 119.166 119.166 117.853 1.313 RESID 23 (S): HA 4.520 4.520 4.091 0.429 RESID 23 (S): CA 57.956 57.956 61.103 -3.147 RESID 23 (S): CB 61.639 61.639 62.703 -1.064 RESID 23 (S): H 8.376 8.376 8.865 -0.489 RESID 24 (N): N 120.511 120.511 122.191 -1.680 RESID 24 (N): HA 4.940 4.940 4.396 0.544 RESID 24 (N): CA 50.516 50.516 56.799 -6.283 RESID 24 (N): CB 36.758 36.758 38.141 -1.383 RESID 24 (N): H 8.483 8.483 7.989 0.494 RESID 25 (Y): N 121.549 121.549 119.738 1.811 RESID 25 (Y): HA 3.941 3.941 4.212 -0.271 RESID 25 (Y): CA 59.883 59.883 61.406 -1.523 RESID 25 (Y): CB 36.465 36.465 37.812 -1.347 RESID 25 (Y): H 7.765 7.765 8.049 -0.284 RESID 26 (C): N 115.301 115.301 118.789 -3.488 RESID 26 (C): HA 3.784 3.784 4.192 -0.408 RESID 26 (C): CA 59.005 59.005 63.394 -4.388 RESID 26 (C): CB 37.636 37.636 25.923 11.713 RESID 26 (C): H 7.800 7.800 7.884 -0.084 RESID 27 (N): N 120.386 120.386 117.805 2.581 RESID 27 (N): HA 4.376 4.376 4.415 -0.039 RESID 27 (N): CA 53.736 53.736 56.733 -2.997 RESID 27 (N): CB 34.416 34.416 38.341 -3.925 RESID 27 (N): H 7.774 7.774 8.341 -0.567 RESID 28 (L): N 120.114 120.114 122.327 -2.213 RESID 28 (L): HA 4.085 4.085 4.034 0.051 RESID 28 (L): CA 55.199 55.199 58.505 -3.306 RESID 28 (L): CB 39.978 39.978 41.421 -1.443 RESID 28 (L): H 7.434 7.434 8.623 -1.189 RESID 29 (M): N 118.101 118.101 118.359 -0.258 RESID 29 (M): HA 4.189 4.189 3.867 0.322 RESID 29 (M): CA 53.443 53.443 58.942 -5.499 RESID 29 (M): CB 28.269 28.269 32.073 -3.804 RESID 29 (M): H 8.474 8.474 8.074 0.400 RESID 30 (M): N 116.980 116.980 120.534 -3.554 RESID 30 (M): HA 4.308 4.308 4.019 0.289 RESID 30 (M): CA 54.614 54.614 58.573 -3.959 RESID 30 (M): CB 27.098 27.098 31.549 -4.451 RESID 30 (M): H 8.672 8.672 8.498 0.174 RESID 31 (C): N 116.217 116.217 117.993 -1.776 RESID 31 (C): HA 4.713 4.713 4.081 0.632 RESID 31 (C): CA 55.786 55.786 62.356 -6.570 RESID 31 (C): CB 39.392 39.392 27.479 11.913 RESID 31 (C): H 6.592 6.592 8.376 -1.784 RESID 32 (C): N 124.056 124.056 119.223 4.833 RESID 32 (C): HA 4.410 4.410 4.106 0.304 RESID 32 (C): CA 56.078 56.078 61.492 -5.414 RESID 32 (C): CB 37.343 37.343 28.044 9.300 RESID 32 (C): H 9.448 9.448 8.487 0.961 RESID 33 (R): N 116.829 116.829 119.196 -2.367 RESID 33 (R): HA 4.467 4.467 4.218 0.249 RESID 33 (R): CA 50.809 50.809 57.108 -6.299 RESID 33 (R): CB 26.220 26.220 30.727 -4.508 RESID 33 (R): H 8.099 8.099 8.156 -0.057 RESID 34 (K): N 111.068 111.068 117.671 -6.603 RESID 34 (K): HA 4.360 4.360 4.080 0.280 RESID 34 (K): CA 54.321 54.321 57.148 -2.827 RESID 34 (K): CB 25.634 25.634 30.360 -4.726 RESID 34 (K): H 7.690 7.690 8.272 -0.582 RESID 35 (M): N 116.639 116.639 116.404 0.235 RESID 35 (M): HA 4.749 4.749 4.548 0.201 RESID 35 (M): CA 53.443 53.443 55.350 -1.907 RESID 35 (M): CB 30.903 30.903 30.286 0.617 RESID 35 (M): H 8.195 8.195 8.004 0.191 RESID 36 (T): N 107.641 107.641 109.803 -2.162 RESID 36 (T): HA 5.292 5.292 4.837 0.455 RESID 36 (T): CA 58.127 58.127 61.139 -3.012 RESID 36 (T): CB 66.030 66.030 69.830 -3.800 RESID 36 (T): H 7.562 7.562 7.863 -0.301 RESID 37 (Q): N 121.079 121.079 121.106 -0.027 RESID 37 (Q): HA 4.554 4.554 4.153 0.401 RESID 37 (Q): CA 52.858 52.858 58.561 -5.703 RESID 37 (Q): CB 26.220 26.220 28.570 -2.350 RESID 37 (Q): H 7.334 7.334 8.643 -1.309 RESID 38 (G): N 118.390 118.390 105.833 12.557 RESID 38 (G): CA 43.783 43.783 45.185 -1.402 RESID 38 (G): H 8.345 8.345 8.168 0.177 RESID 39 (K): N 116.961 116.961 117.703 -0.742 RESID 39 (K): HA 3.555 3.555 3.808 -0.253 RESID 39 (K): CA 52.272 52.272 54.181 -1.909 RESID 39 (K): CB 31.196 31.196 33.695 -2.499 RESID 39 (K): H 7.222 7.222 7.463 -0.241 RESID 40 (C): N 119.480 119.480 116.204 3.276 RESID 40 (C): HA 4.787 4.787 4.838 -0.051 RESID 40 (C): CA 50.809 50.809 56.146 -5.337 RESID 40 (C): CB 34.101 34.101 28.692 5.409 RESID 40 (C): H 8.891 8.891 8.608 0.283 RESID 41 (K): N 130.320 130.320 123.879 6.441 RESID 41 (K): HA 4.550 4.550 4.503 0.047 RESID 41 (K): CA 53.443 53.443 55.140 -1.697 RESID 41 (K): CB 31.489 31.489 32.185 -0.696 RESID 41 (K): H 7.902 7.902 8.291 -0.389 RESID 42 (P): HA 4.600 4.600 4.179 0.421 RESID 42 (P): CA 63.981 63.981 64.545 -0.564 RESID 42 (P): CB 29.732 29.732 32.139 -2.407 RESID 43 (V): N 111.738 111.738 111.214 0.524 RESID 43 (V): HA 5.302 5.302 4.809 0.493 RESID 43 (V): CA 56.663 56.663 58.867 -2.204 RESID 43 (V): CB 32.952 32.952 34.733 -1.781 RESID 43 (V): H 6.967 6.967 7.298 -0.331 RESID 44 (N): N 120.558 120.558 123.169 -2.611 RESID 44 (N): HA 4.770 4.770 4.882 -0.112 RESID 44 (N): CA 51.687 51.687 52.539 -0.852 RESID 44 (N): CB 41.734 41.734 42.160 -0.426 RESID 44 (N): H 8.741 8.741 9.162 -0.421 RESID 45 (T): N 120.658 120.658 115.342 5.316 RESID 45 (T): HA 5.142 5.142 4.527 0.615 RESID 45 (T): CA 59.005 59.005 61.090 -2.085 RESID 45 (T): CB 68.079 68.079 71.534 -3.455 RESID 45 (T): H 6.938 6.938 7.733 -0.795 RESID 46 (F): N 125.168 125.168 119.790 5.378 RESID 46 (F): HA 4.916 4.916 5.024 -0.108 RESID 46 (F): CA 54.321 54.321 55.093 -0.772 RESID 46 (F): CB 26.692 26.692 41.323 -14.631 RESID 46 (F): H 9.318 9.318 8.726 0.592 RESID 47 (V): N 121.430 121.430 118.227 3.203 RESID 47 (V): HA 4.212 4.212 4.505 -0.293 RESID 47 (V): CA 59.280 59.280 61.640 -2.360 RESID 47 (V): CB 30.025 30.025 33.371 -3.346 RESID 47 (V): H 9.333 9.333 8.380 0.953 RESID 48 (H): N 125.243 125.243 119.997 5.246 RESID 48 (H): HA 5.314 5.314 5.016 0.298 RESID 48 (H): CA 51.979 51.979 55.163 -3.184 RESID 48 (H): CB 25.634 25.634 29.866 -4.232 RESID 48 (H): H 8.772 8.772 8.940 -0.168 RESID 49 (E): N 117.070 117.070 121.366 -4.296 RESID 49 (E): HA 4.763 4.763 4.678 0.085 RESID 49 (E): CA 51.101 51.101 54.871 -3.770 RESID 49 (E): CB 28.269 28.269 33.722 -5.453 RESID 49 (E): H 6.558 6.558 8.119 -1.561 RESID 50 (S): N 117.468 117.468 117.611 -0.143 RESID 50 (S): HA 4.240 4.240 4.727 -0.487 RESID 50 (S): CA 55.199 55.199 57.568 -2.369 RESID 50 (S): CB 61.932 61.932 64.205 -2.273 RESID 50 (S): H 9.589 9.589 8.638 0.951 RESID 51 (L): N 124.046 124.046 128.133 -4.087 RESID 51 (L): HA 4.088 4.088 3.968 0.120 RESID 51 (L): CA 55.785 55.785 58.709 -2.924 RESID 51 (L): CB 38.514 38.514 41.946 -3.432 RESID 51 (L): H 8.783 8.783 9.024 -0.241 RESID 52 (A): N 120.494 120.494 118.654 1.840 RESID 52 (A): HA 3.959 3.959 3.914 0.045 RESID 52 (A): CA 52.858 52.858 54.983 -2.125 RESID 52 (A): CB 15.682 15.682 17.911 -2.229 RESID 52 (A): H 8.462 8.462 8.165 0.297 RESID 53 (D): N 120.265 120.265 119.723 0.542 RESID 53 (D): HA 4.372 4.372 4.516 -0.144 RESID 53 (D): CA 54.907 54.907 56.815 -1.908 RESID 53 (D): CB 37.050 37.050 40.840 -3.790 RESID 53 (D): H 7.835 7.835 7.723 0.112 RESID 54 (V): N 121.771 121.771 120.806 0.965 RESID 54 (V): HA 3.703 3.703 3.616 0.087 RESID 54 (V): CA 64.274 64.274 66.447 -2.173 RESID 54 (V): CB 29.147 29.147 31.229 -2.082 RESID 54 (V): H 7.879 7.879 8.274 -0.395 RESID 55 (K): N 119.973 119.973 120.214 -0.241 RESID 55 (K): HA 3.641 3.641 3.980 -0.339 RESID 55 (K): CA 57.839 57.839 59.379 -1.540 RESID 55 (K): CB 29.732 29.732 32.270 -2.538 RESID 55 (K): H 9.000 9.000 8.318 0.682 RESID 56 (A): N 120.213 120.213 122.853 -2.640 RESID 56 (A): HA 4.015 4.015 3.958 0.057 RESID 56 (A): CA 51.394 51.394 55.006 -3.612 RESID 56 (A): CB 14.803 14.803 18.296 -3.493 RESID 56 (A): H 7.534 7.534 8.164 -0.630 RESID 57 (V): N 121.006 121.006 118.227 2.779 RESID 57 (V): HA 3.203 3.203 3.640 -0.437 RESID 57 (V): CA 63.396 63.396 66.827 -3.431 RESID 57 (V): CB 28.561 28.561 30.690 -2.129 RESID 57 (V): H 7.575 7.575 8.718 -1.143 RESID 58 (C): N 113.037 113.037 115.402 -2.365 RESID 58 (C): HA 3.520 3.520 4.047 -0.527 RESID 58 (C): CA 51.979 51.979 60.227 -8.248 RESID 58 (C): CB 36.465 36.465 26.014 10.451 RESID 58 (C): H 6.809 6.809 7.688 -0.879 RESID 59 (S): N 113.164 113.164 114.260 -1.096 RESID 59 (S): HA 4.569 4.569 4.188 0.381 RESID 59 (S): CA 55.785 55.785 59.034 -3.249 RESID 59 (S): CB 61.054 61.054 62.839 -1.785 RESID 59 (S): H 7.480 7.480 7.928 -0.448 RESID 60 (Q): N 124.351 124.351 121.680 2.671 RESID 60 (Q): HA 4.599 4.599 4.525 0.074 RESID 60 (Q): CA 52.565 52.565 56.567 -4.002 RESID 60 (Q): CB 22.414 22.414 30.606 -8.192 RESID 60 (Q): H 7.702 7.702 7.732 -0.030 RESID 61 (K): N 122.353 122.353 122.094 0.259 RESID 61 (K): HA 4.261 4.261 4.465 -0.204 RESID 61 (K): CA 54.614 54.614 54.897 -0.283 RESID 61 (K): CB 31.489 31.489 33.064 -1.575 RESID 61 (K): H 7.540 7.540 8.280 -0.740 RESID 62 (K): N 129.878 129.878 128.207 1.671 RESID 62 (K): HA 4.050 4.050 3.224 0.826 RESID 62 (K): CA 54.907 54.907 56.516 -1.609 RESID 62 (K): CB 30.318 30.318 31.621 -1.303 RESID 62 (K): H 8.408 8.408 8.434 -0.026 RESID 63 (V): N 121.631 121.631 123.816 -2.185 RESID 63 (V): HA 4.516 4.516 4.461 0.055 RESID 63 (V): CA 56.663 56.663 59.348 -2.685 RESID 63 (V): CB 33.538 33.538 34.936 -1.398 RESID 63 (V): H 8.317 8.317 8.389 -0.072 RESID 64 (T): N 116.885 116.885 118.892 -2.007 RESID 64 (T): HA 4.296 4.296 4.327 -0.031 RESID 64 (T): CA 60.468 60.468 62.580 -2.111 RESID 64 (T): CB 67.201 67.201 67.780 -0.579 RESID 64 (T): H 7.965 7.965 8.189 -0.224 RESID 65 (C): N 124.789 124.789 126.258 -1.469 RESID 65 (C): HA 4.407 4.407 4.259 0.148 RESID 65 (C): CA 51.101 51.101 59.722 -8.621 RESID 65 (C): CB 36.465 36.465 28.492 7.973 RESID 65 (C): H 8.790 8.790 8.518 0.272 RESID 66 (K): N 128.070 128.070 123.633 4.437 RESID 66 (K): HA 3.993 3.993 3.969 0.024 RESID 66 (K): CA 56.663 56.663 59.055 -2.392 RESID 66 (K): CB 28.854 28.854 32.485 -3.631 RESID 66 (K): H 10.959 10.959 8.920 2.039 RESID 67 (D): N 117.000 117.000 115.906 1.094 RESID 67 (D): HA 4.459 4.459 4.530 -0.071 RESID 67 (D): CA 50.809 50.809 53.764 -2.954 RESID 67 (D): CB 37.636 37.636 39.796 -2.160 RESID 67 (D): H 8.021 8.021 8.048 -0.027 RESID 68 (G): N 108.831 108.831 108.981 -0.150 RESID 68 (G): CA 42.612 42.612 46.048 -3.436 RESID 68 (G): H 8.029 8.029 8.243 -0.214 RESID 69 (Q): N 120.061 120.061 117.915 2.146 RESID 69 (Q): HA 4.357 4.357 4.689 -0.332 RESID 69 (Q): CA 54.264 54.264 54.381 -0.117 RESID 69 (Q): CB 27.683 27.683 30.876 -3.193 RESID 69 (Q): H 8.115 8.115 8.645 -0.530 RESID 70 (T): N 112.531 112.531 115.547 -3.016 RESID 70 (T): HA 4.475 4.475 3.967 0.508 RESID 70 (T): CA 58.712 58.712 63.036 -4.324 RESID 70 (T): CB 67.201 67.201 68.169 -0.968 RESID 70 (T): H 8.553 8.553 8.534 0.019 RESID 71 (N): N 119.619 119.619 113.793 5.826 RESID 71 (N): HA 4.847 4.847 4.296 0.551 RESID 71 (N): CA 50.516 50.516 54.123 -3.607 RESID 71 (N): CB 35.587 35.587 36.301 -0.714 RESID 71 (N): H 8.219 8.219 8.385 -0.166 RESID 72 (C): N 118.100 118.100 117.278 0.822 RESID 72 (C): HA 5.424 5.424 5.575 -0.151 RESID 72 (C): CA 56.956 56.956 56.438 0.518 RESID 72 (C): CB 43.198 43.198 30.736 12.462 RESID 72 (C): H 7.477 7.477 8.033 -0.556 RESID 73 (Y): N 119.843 119.843 119.142 0.701 RESID 73 (Y): HA 5.121 5.121 5.058 0.063 RESID 73 (Y): CA 55.199 55.199 56.760 -1.561 RESID 73 (Y): CB 41.441 41.441 42.433 -0.992 RESID 73 (Y): H 8.983 8.983 9.318 -0.335 RESID 74 (Q): N 123.174 123.174 123.212 -0.038 RESID 74 (Q): HA 5.408 5.408 4.915 0.493 RESID 74 (Q): CA 49.930 49.930 54.184 -4.254 RESID 74 (Q): H 9.477 9.477 9.158 0.319 RESID 75 (S): N 122.742 122.742 123.985 -1.243 RESID 75 (S): HA 4.679 4.679 4.438 0.241 RESID 75 (S): CA 55.764 55.764 58.893 -3.129 RESID 75 (S): CB 62.424 62.424 64.059 -1.635 RESID 75 (S): H 9.286 9.286 8.887 0.399 RESID 76 (K): N 127.293 127.293 122.763 4.530 RESID 76 (K): HA 4.202 4.202 3.954 0.248 RESID 76 (K): CA 56.370 56.370 58.537 -2.167 RESID 76 (K): CB 30.318 30.318 32.505 -2.187 RESID 76 (K): H 8.938 8.938 8.845 0.093 RESID 77 (S): N 114.297 114.297 113.235 1.062 RESID 77 (S): HA 4.888 4.888 4.670 0.218 RESID 77 (S): CA 53.736 53.736 57.076 -3.340 RESID 77 (S): CB 62.810 62.810 65.500 -2.690 RESID 77 (S): H 8.592 8.592 7.636 0.956 RESID 78 (T): N 113.859 113.859 113.852 0.007 RESID 78 (T): HA 3.254 3.254 4.029 -0.775 RESID 78 (T): CA 59.883 59.883 62.724 -2.841 RESID 78 (T): CB 66.908 66.908 69.233 -2.325 RESID 78 (T): H 8.134 8.134 8.048 0.086 RESID 79 (M): N 121.299 121.299 119.045 2.254 RESID 79 (M): HA 4.643 4.643 4.827 -0.184 RESID 79 (M): CA 52.858 52.858 53.290 -0.432 RESID 79 (M): CB 34.416 34.416 37.663 -3.247 RESID 79 (M): H 8.508 8.508 8.867 -0.359 RESID 80 (R): N 122.767 122.767 121.148 1.619 RESID 80 (R): HA 4.376 4.376 4.615 -0.239 RESID 80 (R): CA 54.907 54.907 55.696 -0.789 RESID 80 (R): CB 27.391 27.391 30.511 -3.120 RESID 80 (R): H 9.508 9.508 9.662 -0.154 RESID 81 (I): N 120.594 120.594 118.430 2.164 RESID 81 (I): HA 5.284 5.284 5.248 0.036 RESID 81 (I): CA 56.663 56.663 58.933 -2.270 RESID 81 (I): CB 39.978 39.978 42.474 -2.496 RESID 81 (I): H 8.645 8.645 9.346 -0.701 RESID 82 (T): N 119.200 119.200 119.753 -0.553 RESID 82 (T): HA 5.020 5.020 5.002 0.018 RESID 82 (T): CA 60.176 60.176 61.963 -1.787 RESID 82 (T): CB 68.372 68.372 69.632 -1.260 RESID 82 (T): H 9.256 9.256 9.042 0.214 RESID 83 (D): N 127.841 127.841 128.824 -0.983 RESID 83 (D): HA 5.029 5.029 4.403 0.626 RESID 83 (D): CA 51.101 51.101 55.519 -4.418 RESID 83 (D): CB 40.563 40.563 42.407 -1.845 RESID 83 (D): H 9.241 9.241 9.149 0.092 RESID 84 (C): N 122.123 122.123 125.195 -3.072 RESID 84 (C): HA 5.940 5.940 5.080 0.860 RESID 84 (C): CA 49.345 49.345 57.354 -8.009 RESID 84 (C): CB 36.465 36.465 28.241 8.223 RESID 84 (C): H 8.808 8.808 8.715 0.093 RESID 85 (R): N 122.200 122.200 127.541 -5.341 RESID 85 (R): HA 5.412 5.412 5.459 -0.047 RESID 85 (R): CA 52.272 52.272 53.757 -1.485 RESID 85 (R): CB 30.903 30.903 35.397 -4.494 RESID 85 (R): H 8.204 8.204 9.385 -1.181 RESID 86 (E): N 128.674 128.674 123.217 5.457 RESID 86 (E): HA 4.288 4.288 4.731 -0.443 RESID 86 (E): CA 55.199 55.199 55.653 -0.454 RESID 86 (E): CB 29.732 29.732 30.244 -0.512 RESID 86 (E): H 8.762 8.762 8.602 0.160 RESID 87 (T): N 115.660 115.660 115.118 0.542 RESID 87 (T): HA 4.507 4.507 4.364 0.143 RESID 87 (T): CA 58.127 58.127 60.396 -2.269 RESID 87 (T): CB 68.665 68.665 69.430 -0.765 RESID 87 (T): H 8.118 8.118 9.046 -0.928 RESID 88 (G): N 107.768 107.768 108.141 -0.373 RESID 88 (G): CA 43.490 43.490 45.451 -1.961 RESID 88 (G): H 8.774 8.774 8.598 0.176 RESID 89 (S): N 112.931 112.931 115.405 -2.474 RESID 89 (S): HA 4.503 4.503 4.545 -0.042 RESID 89 (S): CA 55.199 55.199 58.026 -2.827 RESID 89 (S): CB 61.054 61.054 64.605 -3.551 RESID 89 (S): H 7.597 7.597 8.171 -0.574 RESID 90 (S): N 118.245 118.245 119.205 -0.960 RESID 90 (S): HA 3.943 3.943 4.286 -0.343 RESID 90 (S): CA 56.370 56.370 58.875 -2.505 RESID 90 (S): CB 60.468 60.468 62.301 -1.833 RESID 90 (S): H 6.989 6.989 7.830 -0.841 RESID 91 (K): N 129.777 129.777 127.114 2.663 RESID 91 (K): HA 4.431 4.431 4.582 -0.151 RESID 91 (K): CA 53.443 53.443 54.495 -1.052 RESID 91 (K): CB 31.489 31.489 33.164 -1.675 RESID 91 (K): H 7.527 7.527 8.447 -0.920 RESID 92 (Y): N 131.912 131.912 125.989 5.923 RESID 92 (Y): HA 3.718 3.718 4.347 -0.629 RESID 92 (Y): CA 56.078 56.078 58.003 -1.925 RESID 92 (Y): CB 35.880 35.880 38.438 -2.558 RESID 92 (Y): H 9.290 9.290 8.743 0.547 RESID 93 (P): HA 3.028 3.028 3.812 -0.784 RESID 93 (P): CA 61.347 61.347 63.037 -1.690 RESID 93 (P): CB 31.196 31.196 32.377 -1.181 RESID 94 (N): N 130.934 130.934 120.555 10.379 RESID 94 (N): HA 4.943 4.943 4.622 0.321 RESID 94 (N): CA 49.630 49.630 53.493 -3.863 RESID 94 (N): CB 35.001 35.001 37.894 -2.893 RESID 94 (N): H 8.823 8.823 8.414 0.409 RESID 95 (C): N 122.402 122.402 120.892 1.510 RESID 95 (C): HA 4.840 4.840 4.407 0.433 RESID 95 (C): CA 50.516 50.516 58.386 -7.870 RESID 95 (C): CB 35.880 35.880 25.121 10.759 RESID 95 (C): H 7.687 7.687 8.408 -0.721 RESID 96 (A): N 129.346 129.346 129.955 -0.609 RESID 96 (A): HA 4.746 4.746 4.397 0.349 RESID 96 (A): CA 49.052 49.052 51.512 -2.460 RESID 96 (A): CB 19.194 19.194 17.946 1.248 RESID 96 (A): H 8.634 8.634 8.341 0.293 RESID 97 (Y): N 118.353 118.353 121.701 -3.348 RESID 97 (Y): HA 4.904 4.904 5.274 -0.370 RESID 97 (Y): CA 55.785 55.785 58.334 -2.549 RESID 97 (Y): CB 41.441 41.441 40.362 1.079 RESID 97 (Y): H 9.368 9.368 8.334 1.034 RESID 98 (K): N 125.559 125.559 124.705 0.854 RESID 98 (K): HA 4.743 4.743 4.713 0.030 RESID 98 (K): CA 52.565 52.565 53.942 -1.377 RESID 98 (K): CB 31.489 31.489 36.001 -4.512 RESID 98 (K): H 9.427 9.427 9.279 0.148 RESID 99 (T): N 126.667 126.667 121.667 5.000 RESID 99 (T): HA 5.243 5.243 5.185 0.058 RESID 99 (T): CA 60.176 60.176 61.176 -1.000 RESID 99 (T): CB 68.665 68.665 70.871 -2.206 RESID 99 (T): H 9.055 9.055 8.576 0.479 RESID 100 (T): N 124.517 124.517 120.105 4.412 RESID 100 (T): HA 4.637 4.637 4.584 0.053 RESID 100 (T): CA 59.883 59.883 61.551 -1.668 RESID 100 (T): CB 68.372 68.372 71.372 -3.000 RESID 100 (T): H 8.855 8.855 8.876 -0.021 RESID 101 (Q): N 128.586 128.586 127.668 0.918 RESID 101 (Q): HA 5.180 5.180 5.027 0.153 RESID 101 (Q): CA 53.150 53.150 55.525 -2.375 RESID 101 (Q): CB 27.098 27.098 29.689 -2.591 RESID 101 (Q): H 8.823 8.823 8.653 0.170 RESID 102 (V): N 121.495 121.495 121.283 0.212 RESID 102 (V): HA 4.639 4.639 4.721 -0.083 RESID 102 (V): CA 57.834 57.834 59.814 -1.980 RESID 102 (V): CB 34.123 34.123 36.172 -2.049 RESID 102 (V): H 8.643 8.643 9.091 -0.448 RESID 103 (E): N 122.031 122.031 119.649 2.382 RESID 103 (E): HA 5.400 5.400 5.285 0.115 RESID 103 (E): CA 52.565 52.565 54.242 -1.677 RESID 103 (E): CB 28.269 28.269 29.346 -1.077 RESID 103 (E): H 8.068 8.068 8.493 -0.425 RESID 104 (K): N 122.283 122.283 121.980 0.303 RESID 104 (K): HA 4.795 4.795 4.605 0.190 RESID 104 (K): CA 51.979 51.979 53.647 -1.668 RESID 104 (K): CB 37.050 37.050 36.475 0.575 RESID 104 (K): H 8.336 8.336 8.169 0.167 RESID 105 (H): N 119.366 119.366 119.705 -0.339 RESID 105 (H): HA 4.407 4.407 4.829 -0.422 RESID 105 (H): CA 54.321 54.321 56.834 -2.513 RESID 105 (H): CB 25.341 25.341 28.708 -3.367 RESID 105 (H): H 9.202 9.202 8.595 0.607 RESID 106 (I): N 114.175 114.175 120.308 -6.133 RESID 106 (I): HA 4.997 4.997 4.145 0.852 RESID 106 (I): CA 57.541 57.541 61.751 -4.210 RESID 106 (I): CB 38.807 38.807 38.402 0.405 RESID 106 (I): H 8.447 8.447 8.772 -0.325 RESID 107 (I): N 122.400 122.400 125.834 -3.434 RESID 107 (I): HA 5.296 5.296 4.901 0.395 RESID 107 (I): CA 57.541 57.541 58.320 -0.779 RESID 107 (I): CB 36.758 36.758 37.391 -0.633 RESID 107 (I): H 8.314 8.314 8.672 -0.358 RESID 108 (V): N 118.187 118.187 123.325 -5.138 RESID 108 (V): HA 4.888 4.888 4.529 0.358 RESID 108 (V): CA 55.199 55.199 58.534 -3.335 RESID 108 (V): CB 32.074 32.074 34.988 -2.914 RESID 108 (V): H 8.907 8.907 8.984 -0.077 RESID 109 (A): N 122.660 122.660 126.130 -3.470 RESID 109 (A): HA 5.296 5.296 4.917 0.379 RESID 109 (A): CA 48.174 48.174 50.554 -2.381 RESID 109 (A): CB 19.194 19.194 19.528 -0.334 RESID 109 (A): H 8.706 8.706 8.543 0.163 RESID 110 (C): N 120.404 120.404 123.306 -2.902 RESID 110 (C): HA 5.680 5.680 4.902 0.778 RESID 110 (C): CA 53.443 53.443 57.572 -4.129 RESID 110 (C): CB 47.003 47.003 29.376 17.627 RESID 110 (C): H 8.797 8.797 8.370 0.427 RESID 111 (G): N 111.123 111.123 109.901 1.222 RESID 111 (G): CA 42.905 42.905 45.353 -2.448 RESID 111 (G): H 9.107 9.107 8.780 0.327 RESID 112 (G): N 107.554 107.554 106.818 0.736 RESID 112 (G): CA 40.856 40.856 45.339 -4.483 RESID 112 (G): H 8.206 8.206 8.250 -0.044 RESID 113 (K): N 118.578 118.578 121.519 -2.941 RESID 113 (K): HA 4.384 4.384 4.204 0.180 RESID 113 (K): CA 51.100 51.100 55.147 -4.047 RESID 113 (K): CB 32.367 32.367 32.184 0.183 RESID 113 (K): H 7.774 7.774 8.180 -0.406 RESID 114 (P): HA 4.615 4.615 4.468 0.147 RESID 114 (P): C 3.597 3.597 176.523 -172.926 RESID 114 (P): CA 60.448 60.448 62.639 -2.191 RESID 114 (P): CB 31.781 31.781 32.499 -0.719 RESID 115 (S): N 116.201 116.201 117.144 -0.943 RESID 115 (S): HA 3.954 3.954 4.372 -0.418 RESID 115 (S): CA 56.078 56.078 58.643 -2.565 RESID 115 (S): CB 60.761 60.761 62.986 -2.225 RESID 115 (S): H 8.201 8.201 8.383 -0.182 RESID 116 (V): N 120.540 120.540 116.927 3.613 RESID 116 (V): HA 4.858 4.858 4.731 0.127 RESID 116 (V): CA 56.078 56.078 57.816 -1.738 RESID 116 (V): CB 31.196 31.196 33.920 -2.724 RESID 116 (V): H 8.511 8.511 8.810 -0.299 RESID 117 (P): HA 4.508 4.508 4.873 -0.365 RESID 117 (P): CA 60.468 60.468 62.409 -1.941 RESID 117 (P): CB 27.391 27.391 32.920 -5.529 RESID 118 (V): N 111.972 111.972 112.019 -0.047 RESID 118 (V): HA 4.532 4.532 4.263 0.269 RESID 118 (V): CA 58.419 58.419 61.225 -2.806 RESID 118 (V): CB 31.781 31.781 33.795 -2.014 RESID 118 (V): H 8.927 8.927 8.379 0.548 RESID 119 (H): N 121.264 121.264 116.901 4.363 RESID 119 (H): HA 5.324 5.324 4.440 0.884 RESID 119 (H): CA 53.443 53.443 54.671 -1.228 RESID 119 (H): CB 30.025 30.025 34.224 -4.199 RESID 119 (H): H 7.616 7.616 6.791 0.825 RESID 120 (F): HA 4.283 4.283 4.681 -0.398 RESID 120 (F): CA 55.785 55.785 57.320 -1.535 RESID 120 (F): CB 36.172 36.172 41.994 -5.822 RESID 121 (D): N 131.399 131.399 127.225 4.174 RESID 121 (D): HA 4.668 4.668 4.834 -0.166 RESID 121 (D): CA 54.614 54.614 54.643 -0.029 RESID 121 (D): CB 44.076 44.076 42.371 1.705 RESID 121 (D): H 8.644 8.644 8.792 -0.148 RESID 122 (A): N 116.961 116.961 119.082 -2.121 RESID 122 (A): HA 4.491 4.491 4.841 -0.350 RESID 122 (A): CA 49.345 49.345 52.391 -3.046 RESID 122 (A): CB 19.194 19.194 20.770 -1.575 RESID 122 (A): H 7.419 7.419 7.410 0.009 RESID 123 (S): N 112.579 112.579 115.209 -2.630 RESID 123 (S): HA 5.325 5.325 5.630 -0.305 RESID 123 (S): CA 54.321 54.321 57.511 -3.190 RESID 123 (S): CB 63.981 63.981 66.316 -2.335 RESID 123 (S): H 8.092 8.092 8.429 -0.337 N HA C CA CB H RESID 3 (S): 8.442 0.009 ----- -3.097 -0.880 0.414 RESID 4 (A): 0.468 0.298 ----- -1.551 -1.813 0.729 RESID 5 (A): -1.057 0.145 ----- -2.740 -2.631 0.301 RESID 6 (A): 3.197 -0.137 ----- -2.755 -2.690 -0.635 RESID 7 (K): 3.271 -0.119 ----- -0.743 -2.782 1.170 RESID 8 (F): -1.382 0.185 ----- -2.019 -2.181 -0.787 RESID 9 (E): 0.525 0.413 ----- -1.572 5.543 -0.758 RESID 10 (R): 2.686 0.247 ----- -2.244 -1.931 0.093 RESID 11 (Q): -5.026 -0.214 ----- -3.692 -2.217 0.044 RESID 12 (H): -8.904 0.199 ----- -3.307 -4.778 -0.230 RESID 13 (M): -3.148 1.122 ----- -5.822 -5.347 0.182 RESID 14 (D): 1.919 0.363 ----- -2.144 -6.423 0.846 RESID 15 (S): 7.260 -0.554 ----- 1.065 -2.526 0.680 RESID 16 (G): -0.616 ----- ----- -2.769 ----- -0.228 RESID 17 (N): -2.219 -0.016 ----- -2.714 -0.691 -0.739 RESID 18 (S): 0.575 -0.556 ----- -3.683 -2.745 0.114 RESID 19 (P): ----- -0.222 ----- -2.163 -2.830 ----- RESID 20 (S): 1.507 0.174 ----- -3.536 -1.643 -0.247 RESID 21 (S): 3.006 0.034 ----- -1.509 -2.246 0.005 RESID 22 (S): -1.763 -0.176 ----- -1.366 -3.641 0.110 RESID 23 (S): 1.313 0.429 ----- -3.147 -1.064 -0.489 RESID 24 (N): -1.680 0.544 ----- -6.283 -1.383 0.494 RESID 25 (Y): 1.811 -0.271 ----- -1.523 -1.347 -0.284 RESID 26 (C): -3.488 -0.408 ----- -4.388 11.713 -0.084 RESID 27 (N): 2.581 -0.039 ----- -2.997 -3.925 -0.567 RESID 28 (L): -2.213 0.051 ----- -3.306 -1.443 -1.189 RESID 29 (M): -0.258 0.322 ----- -5.499 -3.804 0.400 RESID 30 (M): -3.554 0.289 ----- -3.959 -4.451 0.174 RESID 31 (C): -1.776 0.632 ----- -6.570 11.913 -1.784 RESID 32 (C): 4.833 0.304 ----- -5.414 9.300 0.961 RESID 33 (R): -2.367 0.249 ----- -6.299 -4.508 -0.057 RESID 34 (K): -6.603 0.280 ----- -2.827 -4.726 -0.582 RESID 35 (M): 0.235 0.201 ----- -1.907 0.617 0.191 RESID 36 (T): -2.162 0.455 ----- -3.012 -3.800 -0.301 RESID 37 (Q): -0.027 0.401 ----- -5.703 -2.350 -1.309 RESID 38 (G): 12.557 ----- ----- -1.402 ----- 0.177 RESID 39 (K): -0.742 -0.253 ----- -1.909 -2.499 -0.241 RESID 40 (C): 3.276 -0.051 ----- -5.337 5.409 0.283 RESID 41 (K): 6.441 0.047 ----- -1.697 -0.696 -0.389 RESID 42 (P): ----- 0.421 ----- -0.564 -2.407 ----- RESID 43 (V): 0.524 0.493 ----- -2.204 -1.781 -0.331 RESID 44 (N): -2.611 -0.112 ----- -0.852 -0.426 -0.421 RESID 45 (T): 5.316 0.615 ----- -2.085 -3.455 -0.795 RESID 46 (F): 5.378 -0.108 ----- -0.772 -14.631 0.592 RESID 47 (V): 3.203 -0.293 ----- -2.360 -3.346 0.953 RESID 48 (H): 5.246 0.298 ----- -3.184 -4.232 -0.168 RESID 49 (E): -4.296 0.085 ----- -3.770 -5.453 -1.561 RESID 50 (S): -0.143 -0.487 ----- -2.369 -2.273 0.951 RESID 51 (L): -4.087 0.120 ----- -2.924 -3.432 -0.241 RESID 52 (A): 1.840 0.045 ----- -2.125 -2.229 0.297 RESID 53 (D): 0.542 -0.144 ----- -1.908 -3.790 0.112 RESID 54 (V): 0.965 0.087 ----- -2.173 -2.082 -0.395 RESID 55 (K): -0.241 -0.339 ----- -1.540 -2.538 0.682 RESID 56 (A): -2.640 0.057 ----- -3.612 -3.493 -0.630 RESID 57 (V): 2.779 -0.437 ----- -3.431 -2.129 -1.143 RESID 58 (C): -2.365 -0.527 ----- -8.248 10.451 -0.879 RESID 59 (S): -1.096 0.381 ----- -3.249 -1.785 -0.448 RESID 60 (Q): 2.671 0.074 ----- -4.002 -8.192 -0.030 RESID 61 (K): 0.259 -0.204 ----- -0.283 -1.575 -0.740 RESID 62 (K): 1.671 0.826 ----- -1.609 -1.303 -0.026 RESID 63 (V): -2.185 0.055 ----- -2.685 -1.398 -0.072 RESID 64 (T): -2.007 -0.031 ----- -2.111 -0.579 -0.224 RESID 65 (C): -1.469 0.148 ----- -8.621 7.973 0.272 RESID 66 (K): 4.437 0.024 ----- -2.392 -3.631 2.039 RESID 67 (D): 1.094 -0.071 ----- -2.954 -2.160 -0.027 RESID 68 (G): -0.150 ----- ----- -3.436 ----- -0.214 RESID 69 (Q): 2.146 -0.332 ----- -0.117 -3.193 -0.530 RESID 70 (T): -3.016 0.508 ----- -4.324 -0.968 0.019 RESID 71 (N): 5.826 0.551 ----- -3.607 -0.714 -0.166 RESID 72 (C): 0.822 -0.151 ----- 0.518 12.462 -0.556 RESID 73 (Y): 0.701 0.063 ----- -1.561 -0.992 -0.335 RESID 74 (Q): -0.038 0.493 ----- -4.254 ----- 0.319 RESID 75 (S): -1.243 0.241 ----- -3.129 -1.635 0.399 RESID 76 (K): 4.530 0.248 ----- -2.167 -2.187 0.093 RESID 77 (S): 1.062 0.218 ----- -3.340 -2.690 0.956 RESID 78 (T): 0.007 -0.775 ----- -2.841 -2.325 0.086 RESID 79 (M): 2.254 -0.184 ----- -0.432 -3.247 -0.359 RESID 80 (R): 1.619 -0.239 ----- -0.789 -3.120 -0.154 RESID 81 (I): 2.164 0.036 ----- -2.270 -2.496 -0.701 RESID 82 (T): -0.553 0.018 ----- -1.787 -1.260 0.214 RESID 83 (D): -0.983 0.626 ----- -4.418 -1.845 0.092 RESID 84 (C): -3.072 0.860 ----- -8.009 8.223 0.093 RESID 85 (R): -5.341 -0.047 ----- -1.485 -4.494 -1.181 RESID 86 (E): 5.457 -0.443 ----- -0.454 -0.512 0.160 RESID 87 (T): 0.542 0.143 ----- -2.269 -0.765 -0.928 RESID 88 (G): -0.373 ----- ----- -1.961 ----- 0.176 RESID 89 (S): -2.474 -0.042 ----- -2.827 -3.551 -0.574 RESID 90 (S): -0.960 -0.343 ----- -2.505 -1.833 -0.841 RESID 91 (K): 2.663 -0.151 ----- -1.052 -1.675 -0.920 RESID 92 (Y): 5.923 -0.629 ----- -1.925 -2.558 0.547 RESID 93 (P): ----- -0.784 ----- -1.690 -1.181 ----- RESID 94 (N): 10.379 0.321 ----- -3.863 -2.893 0.409 RESID 95 (C): 1.510 0.433 ----- -7.870 10.759 -0.721 RESID 96 (A): -0.609 0.349 ----- -2.460 1.248 0.293 RESID 97 (Y): -3.348 -0.370 ----- -2.549 1.079 1.034 RESID 98 (K): 0.854 0.030 ----- -1.377 -4.512 0.148 RESID 99 (T): 5.000 0.058 ----- -1.000 -2.206 0.479 RESID 100 (T): 4.412 0.053 ----- -1.668 -3.000 -0.021 RESID 101 (Q): 0.918 0.153 ----- -2.375 -2.591 0.170 RESID 102 (V): 0.212 -0.083 ----- -1.980 -2.049 -0.448 RESID 103 (E): 2.382 0.115 ----- -1.677 -1.077 -0.425 RESID 104 (K): 0.303 0.190 ----- -1.668 0.575 0.167 RESID 105 (H): -0.339 -0.422 ----- -2.513 -3.367 0.607 RESID 106 (I): -6.133 0.852 ----- -4.210 0.405 -0.325 RESID 107 (I): -3.434 0.395 ----- -0.779 -0.633 -0.358 RESID 108 (V): -5.138 0.358 ----- -3.335 -2.914 -0.077 RESID 109 (A): -3.470 0.379 ----- -2.381 -0.334 0.163 RESID 110 (C): -2.902 0.778 ----- -4.129 17.627 0.427 RESID 111 (G): 1.222 ----- ----- -2.448 ----- 0.327 RESID 112 (G): 0.736 ----- ----- -4.483 ----- -0.044 RESID 113 (K): -2.941 0.180 ----- -4.047 0.183 -0.406 RESID 114 (P): ----- 0.147 -172.926 -2.191 -0.719 ----- RESID 115 (S): -0.943 -0.418 ----- -2.565 -2.225 -0.182 RESID 116 (V): 3.613 0.127 ----- -1.738 -2.724 -0.299 RESID 117 (P): ----- -0.365 ----- -1.941 -5.529 ----- RESID 118 (V): -0.047 0.269 ----- -2.806 -2.014 0.548 RESID 119 (H): 4.363 0.884 ----- -1.228 -4.199 0.825 RESID 120 (F): ----- -0.398 ----- -1.535 -5.822 ----- RESID 121 (D): 4.174 -0.166 ----- -0.029 1.705 -0.148 RESID 122 (A): -2.121 -0.350 ----- -3.046 -1.575 0.009 RESID 123 (S): -2.630 -0.305 ----- -3.190 -2.335 -0.337 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 116 Average Difference: -0.483 +/- 3.439 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 119 Average Difference: -0.070 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 172.926 ppm Count: 1 Average Difference: 172.926 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.239 ppm Count: 122 Average Difference: 2.753 +/- 1.712 ppm DATA CS_STAT_INFO CB RMS: 4.477 ppm Count: 115 Average Difference: 1.259 +/- 4.315 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 116 Average Difference: 0.073 +/- 0.591 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 123.826 2.293 RESID 2 (E): HA 4.370 4.370 4.455 -0.085 RESID 2 (E): CA 53.440 53.440 55.883 -2.443 RESID 2 (E): CB 29.147 29.147 29.215 -0.068 RESID 2 (E): H 8.448 8.448 8.767 -0.319 RESID 3 (S): N 124.530 124.530 124.147 0.383 RESID 3 (S): HA 4.500 4.500 4.427 0.073 RESID 3 (S): CA 54.907 54.907 57.605 -2.698 RESID 3 (S): CB 62.511 62.511 62.226 0.285 RESID 3 (S): H 8.755 8.755 8.661 0.094 RESID 4 (A): N 125.341 125.341 124.295 1.046 RESID 4 (A): HA 4.216 4.216 3.865 0.351 RESID 4 (A): CA 52.858 52.858 54.602 -1.744 RESID 4 (A): CB 15.389 15.389 17.152 -1.763 RESID 4 (A): H 8.961 8.961 8.310 0.651 RESID 5 (A): N 121.896 121.896 123.472 -1.576 RESID 5 (A): HA 4.375 4.375 4.328 0.047 RESID 5 (A): CA 52.565 52.565 55.271 -2.706 RESID 5 (A): CB 15.974 15.974 18.717 -2.743 RESID 5 (A): H 8.659 8.659 8.341 0.318 RESID 6 (A): N 123.734 123.734 121.016 2.718 RESID 6 (A): HA 4.216 4.216 4.025 0.191 RESID 6 (A): CA 52.272 52.272 55.171 -2.899 RESID 6 (A): CB 15.389 15.389 17.978 -2.589 RESID 6 (A): H 8.009 8.009 8.348 -0.339 RESID 7 (K): N 123.118 123.118 120.312 2.806 RESID 7 (K): HA 4.025 4.025 4.028 -0.003 RESID 7 (K): CA 57.834 57.834 58.881 -1.047 RESID 7 (K): CB 29.732 29.732 31.925 -2.193 RESID 7 (K): H 8.737 8.737 8.869 -0.132 RESID 8 (F): N 120.604 120.604 120.411 0.193 RESID 8 (F): HA 4.388 4.388 4.156 0.232 RESID 8 (F): CA 59.298 59.298 61.082 -1.784 RESID 8 (F): CB 36.465 36.465 38.650 -2.185 RESID 8 (F): H 8.058 8.058 8.813 -0.755 RESID 9 (E): N 119.978 119.978 121.037 -1.059 RESID 9 (E): HA 3.742 3.742 3.509 0.233 RESID 9 (E): CA 58.127 58.127 59.523 -1.395 RESID 9 (E): CB 35.001 35.001 29.502 5.499 RESID 9 (E): H 7.922 7.922 8.306 -0.384 RESID 10 (R): N 120.914 120.914 116.202 4.712 RESID 10 (R): HA 4.197 4.197 3.938 0.259 RESID 10 (R): CA 56.663 56.663 57.805 -1.142 RESID 10 (R): CB 27.683 27.683 29.469 -1.786 RESID 10 (R): H 8.323 8.323 8.326 -0.003 RESID 11 (Q): N 112.201 112.201 114.151 -1.950 RESID 11 (Q): HA 3.787 3.787 4.079 -0.292 RESID 11 (Q): CA 55.492 55.492 57.445 -1.953 RESID 11 (Q): CB 26.805 26.805 29.424 -2.619 RESID 11 (Q): H 8.425 8.425 8.142 0.283 RESID 12 (H): N 106.607 106.607 111.950 -5.343 RESID 12 (H): HA 4.943 4.943 4.482 0.461 RESID 12 (H): CA 52.272 52.272 55.132 -2.860 RESID 12 (H): CB 27.680 27.680 32.604 -4.924 RESID 12 (H): H 7.708 7.708 7.808 -0.100 RESID 13 (M): N 117.217 117.217 122.572 -5.355 RESID 13 (M): HA 5.460 5.460 4.657 0.803 RESID 13 (M): CA 50.516 50.516 53.201 -2.685 RESID 13 (M): CB 27.098 27.098 33.118 -6.020 RESID 13 (M): H 8.037 8.037 7.886 0.151 RESID 14 (D): N 123.910 123.910 125.327 -1.417 RESID 14 (D): HA 5.024 5.024 4.828 0.196 RESID 14 (D): CA 51.101 51.101 52.169 -1.068 RESID 14 (D): CB 37.636 37.636 43.162 -5.526 RESID 14 (D): H 8.805 8.805 8.884 -0.079 RESID 15 (S): N 121.832 121.832 122.319 -0.487 RESID 15 (S): HA 4.202 4.202 4.599 -0.397 RESID 15 (S): CA 58.127 58.127 57.715 0.412 RESID 15 (S): CB 61.347 61.347 61.711 -0.364 RESID 15 (S): H 8.943 8.943 8.574 0.369 RESID 16 (G): N 111.703 111.703 110.405 1.298 RESID 16 (G): CA 42.905 42.905 44.913 -2.007 RESID 16 (G): H 8.586 8.586 7.681 0.905 RESID 17 (N): N 119.334 119.334 122.837 -3.503 RESID 17 (N): HA 4.660 4.660 4.561 0.099 RESID 17 (N): CA 50.223 50.223 54.081 -3.858 RESID 17 (N): CB 37.346 37.346 38.741 -1.395 RESID 17 (N): H 7.983 7.983 8.282 -0.299 RESID 18 (S): N 117.557 117.557 117.237 0.320 RESID 18 (S): HA 4.187 4.187 4.784 -0.597 RESID 18 (S): CA 53.443 53.443 56.314 -2.871 RESID 18 (S): CB 60.468 60.468 63.863 -3.395 RESID 18 (S): H 8.291 8.291 8.281 0.010 RESID 19 (P): HA 4.204 4.204 4.566 -0.362 RESID 19 (P): CA 60.468 60.468 63.054 -2.586 RESID 19 (P): CB 29.147 29.147 32.136 -2.989 RESID 20 (S): N 115.589 115.589 116.502 -0.913 RESID 20 (S): HA 4.370 4.370 4.012 0.358 RESID 20 (S): CA 54.907 54.907 58.644 -3.737 RESID 20 (S): CB 61.347 61.347 62.148 -0.801 RESID 20 (S): H 8.118 8.118 8.698 -0.580 RESID 21 (S): N 118.787 118.787 116.699 2.088 RESID 21 (S): HA 4.398 4.398 4.065 0.333 RESID 21 (S): CA 56.370 56.370 58.715 -2.345 RESID 21 (S): CB 61.639 61.639 62.779 -1.140 RESID 21 (S): H 8.406 8.406 8.485 -0.079 RESID 22 (S): N 116.967 116.967 113.801 3.166 RESID 22 (S): HA 4.579 4.579 4.497 0.082 RESID 22 (S): CA 56.076 56.076 57.826 -1.750 RESID 22 (S): CB 61.054 61.054 63.358 -2.304 RESID 22 (S): H 8.278 8.278 8.053 0.225 RESID 23 (S): N 119.166 119.166 121.416 -2.250 RESID 23 (S): HA 4.520 4.520 4.114 0.406 RESID 23 (S): CA 57.956 57.956 60.396 -2.440 RESID 23 (S): CB 61.639 61.639 62.661 -1.022 RESID 23 (S): H 8.376 8.376 8.601 -0.225 RESID 24 (N): N 120.511 120.511 122.387 -1.876 RESID 24 (N): HA 4.940 4.940 4.263 0.677 RESID 24 (N): CA 50.516 50.516 56.410 -5.894 RESID 24 (N): CB 36.758 36.758 37.404 -0.646 RESID 24 (N): H 8.483 8.483 8.193 0.290 RESID 25 (Y): N 121.549 121.549 118.991 2.558 RESID 25 (Y): HA 3.941 3.941 4.252 -0.311 RESID 25 (Y): CA 59.883 59.883 60.806 -0.923 RESID 25 (Y): CB 36.465 36.465 37.315 -0.850 RESID 25 (Y): H 7.765 7.765 7.457 0.308 RESID 26 (C): N 115.301 115.301 118.351 -3.050 RESID 26 (C): HA 3.784 3.784 3.540 0.244 RESID 26 (C): CA 59.005 59.005 63.358 -4.353 RESID 26 (C): CB 37.636 37.636 25.687 11.949 RESID 26 (C): H 7.800 7.800 7.737 0.063 RESID 27 (N): N 120.386 120.386 117.726 2.660 RESID 27 (N): HA 4.376 4.376 4.521 -0.145 RESID 27 (N): CA 53.736 53.736 56.768 -3.032 RESID 27 (N): CB 34.416 34.416 38.428 -4.012 RESID 27 (N): H 7.774 7.774 8.152 -0.378 RESID 28 (L): N 120.114 120.114 122.614 -2.500 RESID 28 (L): HA 4.085 4.085 4.083 0.002 RESID 28 (L): CA 55.199 55.199 58.383 -3.184 RESID 28 (L): CB 39.978 39.978 41.353 -1.375 RESID 28 (L): H 7.434 7.434 8.694 -1.260 RESID 29 (M): N 118.101 118.101 118.532 -0.431 RESID 29 (M): HA 4.189 4.189 3.996 0.193 RESID 29 (M): CA 53.443 53.443 59.130 -5.687 RESID 29 (M): CB 28.269 28.269 32.376 -4.107 RESID 29 (M): H 8.474 8.474 8.585 -0.111 RESID 30 (M): N 116.980 116.980 118.944 -1.964 RESID 30 (M): HA 4.308 4.308 4.084 0.224 RESID 30 (M): CA 54.614 54.614 58.800 -4.186 RESID 30 (M): CB 27.098 27.098 31.301 -4.203 RESID 30 (M): H 8.672 8.672 7.931 0.741 RESID 31 (C): N 116.217 116.217 118.463 -2.246 RESID 31 (C): HA 4.713 4.713 4.127 0.586 RESID 31 (C): CA 55.786 55.786 62.156 -6.370 RESID 31 (C): CB 39.392 39.392 27.643 11.749 RESID 31 (C): H 6.592 6.592 8.542 -1.950 RESID 32 (C): N 124.056 124.056 118.386 5.670 RESID 32 (C): HA 4.410 4.410 4.181 0.229 RESID 32 (C): CA 56.078 56.078 61.211 -5.133 RESID 32 (C): CB 37.343 37.343 28.265 9.078 RESID 32 (C): H 9.448 9.448 8.281 1.167 RESID 33 (R): N 116.829 116.829 118.208 -1.379 RESID 33 (R): HA 4.467 4.467 4.331 0.136 RESID 33 (R): CA 50.809 50.809 55.519 -4.710 RESID 33 (R): CB 26.220 26.220 30.438 -4.218 RESID 33 (R): H 8.099 8.099 8.257 -0.158 RESID 34 (K): N 111.068 111.068 117.722 -6.654 RESID 34 (K): HA 4.360 4.360 4.139 0.221 RESID 34 (K): CA 54.321 54.321 57.010 -2.689 RESID 34 (K): CB 25.634 25.634 30.223 -4.589 RESID 34 (K): H 7.690 7.690 7.977 -0.287 RESID 35 (M): N 116.639 116.639 114.905 1.734 RESID 35 (M): HA 4.749 4.749 4.377 0.372 RESID 35 (M): CA 53.443 53.443 56.977 -3.534 RESID 35 (M): CB 30.903 30.903 32.771 -1.868 RESID 35 (M): H 8.195 8.195 8.281 -0.086 RESID 36 (T): N 107.641 107.641 112.407 -4.766 RESID 36 (T): HA 5.292 5.292 4.667 0.625 RESID 36 (T): CA 58.127 58.127 62.351 -4.224 RESID 36 (T): CB 66.030 66.030 67.224 -1.194 RESID 36 (T): H 7.562 7.562 8.046 -0.484 RESID 37 (Q): N 121.079 121.079 122.977 -1.898 RESID 37 (Q): HA 4.554 4.554 4.503 0.051 RESID 37 (Q): CA 52.858 52.858 57.545 -4.688 RESID 37 (Q): CB 26.220 26.220 29.283 -3.063 RESID 37 (Q): H 7.334 7.334 8.225 -0.891 RESID 38 (G): N 118.390 118.390 106.475 11.915 RESID 38 (G): CA 43.783 43.783 44.970 -1.187 RESID 38 (G): H 8.345 8.345 8.600 -0.255 RESID 39 (K): N 116.961 116.961 116.629 0.332 RESID 39 (K): HA 3.555 3.555 4.383 -0.828 RESID 39 (K): CA 52.272 52.272 55.141 -2.869 RESID 39 (K): CB 31.196 31.196 33.593 -2.397 RESID 39 (K): H 7.222 7.222 7.657 -0.435 RESID 40 (C): N 119.480 119.480 118.860 0.620 RESID 40 (C): HA 4.787 4.787 4.665 0.122 RESID 40 (C): CA 50.809 50.809 57.586 -6.777 RESID 40 (C): CB 34.101 34.101 29.311 4.790 RESID 40 (C): H 8.891 8.891 8.615 0.276 RESID 41 (K): N 130.320 130.320 126.928 3.392 RESID 41 (K): HA 4.550 4.550 4.690 -0.140 RESID 41 (K): CA 53.443 53.443 54.663 -1.220 RESID 41 (K): CB 31.489 31.489 33.261 -1.772 RESID 41 (K): H 7.902 7.902 8.543 -0.641 RESID 42 (P): HA 4.600 4.600 4.331 0.269 RESID 42 (P): CA 63.981 63.981 64.306 -0.325 RESID 42 (P): CB 29.732 29.732 32.332 -2.600 RESID 43 (V): N 111.738 111.738 112.566 -0.828 RESID 43 (V): HA 5.302 5.302 4.995 0.307 RESID 43 (V): CA 56.663 56.663 58.749 -2.087 RESID 43 (V): CB 32.952 32.952 35.145 -2.192 RESID 43 (V): H 6.967 6.967 7.368 -0.401 RESID 44 (N): N 120.558 120.558 124.517 -3.959 RESID 44 (N): HA 4.770 4.770 5.090 -0.320 RESID 44 (N): CA 51.687 51.687 53.042 -1.355 RESID 44 (N): CB 41.734 41.734 42.569 -0.835 RESID 44 (N): H 8.741 8.741 9.421 -0.680 RESID 45 (T): N 120.658 120.658 119.559 1.099 RESID 45 (T): HA 5.142 5.142 4.706 0.436 RESID 45 (T): CA 59.005 59.005 62.008 -3.003 RESID 45 (T): CB 68.079 68.079 69.091 -1.012 RESID 45 (T): H 6.938 6.938 8.232 -1.294 RESID 46 (F): N 125.168 125.168 127.596 -2.428 RESID 46 (F): HA 4.916 4.916 4.611 0.305 RESID 46 (F): CA 54.321 54.321 55.279 -0.958 RESID 46 (F): CB 26.692 26.692 37.736 -11.044 RESID 46 (F): H 9.318 9.318 9.370 -0.052 RESID 47 (V): N 121.430 121.430 123.423 -1.993 RESID 47 (V): HA 4.212 4.212 3.931 0.281 RESID 47 (V): CA 59.280 59.280 63.337 -4.058 RESID 47 (V): CB 30.025 30.025 32.420 -2.395 RESID 47 (V): H 9.333 9.333 8.869 0.464 RESID 48 (H): N 125.243 125.243 127.110 -1.867 RESID 48 (H): HA 5.314 5.314 5.201 0.113 RESID 48 (H): CA 51.979 51.979 54.831 -2.852 RESID 48 (H): CB 25.634 25.634 31.571 -5.937 RESID 48 (H): H 8.772 8.772 8.262 0.510 RESID 49 (E): N 117.070 117.070 125.597 -8.527 RESID 49 (E): HA 4.763 4.763 4.404 0.359 RESID 49 (E): CA 51.101 51.101 55.180 -4.079 RESID 49 (E): CB 28.269 28.269 33.089 -4.819 RESID 49 (E): H 6.558 6.558 7.761 -1.203 RESID 50 (S): N 117.468 117.468 116.211 1.257 RESID 50 (S): HA 4.240 4.240 4.766 -0.526 RESID 50 (S): CA 55.199 55.199 55.817 -0.618 RESID 50 (S): CB 61.932 61.932 64.015 -2.083 RESID 50 (S): H 9.589 9.589 8.419 1.170 RESID 51 (L): N 124.046 124.046 129.696 -5.650 RESID 51 (L): HA 4.088 4.088 4.256 -0.168 RESID 51 (L): CA 55.785 55.785 58.019 -2.234 RESID 51 (L): CB 38.514 38.514 42.151 -3.637 RESID 51 (L): H 8.783 8.783 9.015 -0.232 RESID 52 (A): N 120.494 120.494 119.594 0.900 RESID 52 (A): HA 3.959 3.959 3.890 0.069 RESID 52 (A): CA 52.858 52.858 55.165 -2.307 RESID 52 (A): CB 15.682 15.682 17.944 -2.262 RESID 52 (A): H 8.462 8.462 8.273 0.189 RESID 53 (D): N 120.265 120.265 118.932 1.333 RESID 53 (D): HA 4.372 4.372 4.566 -0.194 RESID 53 (D): CA 54.907 54.907 56.745 -1.838 RESID 53 (D): CB 37.050 37.050 40.995 -3.945 RESID 53 (D): H 7.835 7.835 7.658 0.177 RESID 54 (V): N 121.771 121.771 120.717 1.054 RESID 54 (V): HA 3.703 3.703 3.590 0.113 RESID 54 (V): CA 64.274 64.274 67.056 -2.782 RESID 54 (V): CB 29.147 29.147 31.521 -2.374 RESID 54 (V): H 7.879 7.879 8.541 -0.662 RESID 55 (K): N 119.973 119.973 119.472 0.501 RESID 55 (K): HA 3.641 3.641 3.950 -0.309 RESID 55 (K): CA 57.839 57.839 59.935 -2.096 RESID 55 (K): CB 29.732 29.732 32.188 -2.456 RESID 55 (K): H 9.000 9.000 8.287 0.713 RESID 56 (A): N 120.213 120.213 122.389 -2.176 RESID 56 (A): HA 4.015 4.015 4.043 -0.028 RESID 56 (A): CA 51.394 51.394 54.882 -3.488 RESID 56 (A): CB 14.803 14.803 18.469 -3.666 RESID 56 (A): H 7.534 7.534 7.906 -0.372 RESID 57 (V): N 121.006 121.006 117.196 3.810 RESID 57 (V): HA 3.203 3.203 3.695 -0.492 RESID 57 (V): CA 63.396 63.396 66.043 -2.647 RESID 57 (V): CB 28.561 28.561 31.456 -2.895 RESID 57 (V): H 7.575 7.575 8.117 -0.542 RESID 58 (C): N 113.037 113.037 117.968 -4.931 RESID 58 (C): HA 3.520 3.520 3.994 -0.474 RESID 58 (C): CA 51.979 51.979 60.816 -8.837 RESID 58 (C): CB 36.465 36.465 26.088 10.377 RESID 58 (C): H 6.809 6.809 7.871 -1.062 RESID 59 (S): N 113.164 113.164 116.384 -3.220 RESID 59 (S): HA 4.569 4.569 4.183 0.386 RESID 59 (S): CA 55.785 55.785 59.264 -3.479 RESID 59 (S): CB 61.054 61.054 61.026 0.028 RESID 59 (S): H 7.480 7.480 7.947 -0.467 RESID 60 (Q): N 124.351 124.351 120.633 3.718 RESID 60 (Q): HA 4.599 4.599 4.622 -0.023 RESID 60 (Q): CA 52.565 52.565 55.882 -3.317 RESID 60 (Q): CB 22.414 22.414 31.391 -8.977 RESID 60 (Q): H 7.702 7.702 7.822 -0.120 RESID 61 (K): N 122.353 122.353 122.132 0.221 RESID 61 (K): HA 4.261 4.261 4.576 -0.315 RESID 61 (K): CA 54.614 54.614 55.095 -0.481 RESID 61 (K): CB 31.489 31.489 33.308 -1.819 RESID 61 (K): H 7.540 7.540 8.458 -0.918 RESID 62 (K): N 129.878 129.878 126.948 2.930 RESID 62 (K): HA 4.050 4.050 3.224 0.826 RESID 62 (K): CA 54.907 54.907 56.576 -1.669 RESID 62 (K): CB 30.318 30.318 32.027 -1.709 RESID 62 (K): H 8.408 8.408 8.403 0.005 RESID 63 (V): N 121.631 121.631 123.677 -2.046 RESID 63 (V): HA 4.516 4.516 4.464 0.052 RESID 63 (V): CA 56.663 56.663 59.217 -2.554 RESID 63 (V): CB 33.538 33.538 34.658 -1.120 RESID 63 (V): H 8.317 8.317 8.432 -0.115 RESID 64 (T): N 116.885 116.885 118.039 -1.154 RESID 64 (T): HA 4.296 4.296 4.281 0.015 RESID 64 (T): CA 60.468 60.468 62.792 -2.324 RESID 64 (T): CB 67.201 67.201 68.817 -1.615 RESID 64 (T): H 7.965 7.965 8.070 -0.105 RESID 65 (C): N 124.789 124.789 125.799 -1.010 RESID 65 (C): HA 4.407 4.407 4.370 0.037 RESID 65 (C): CA 51.101 51.101 58.482 -7.381 RESID 65 (C): CB 36.465 36.465 28.135 8.330 RESID 65 (C): H 8.790 8.790 8.726 0.064 RESID 66 (K): N 128.070 128.070 123.484 4.586 RESID 66 (K): HA 3.993 3.993 4.127 -0.134 RESID 66 (K): CA 56.663 56.663 57.434 -0.771 RESID 66 (K): CB 28.854 28.854 30.404 -1.550 RESID 66 (K): H 10.959 10.959 8.736 2.223 RESID 67 (D): N 117.000 117.000 119.302 -2.302 RESID 67 (D): HA 4.459 4.459 4.575 -0.116 RESID 67 (D): CA 50.809 50.809 54.913 -4.104 RESID 67 (D): CB 37.636 37.636 40.980 -3.344 RESID 67 (D): H 8.021 8.021 8.491 -0.470 RESID 68 (G): N 108.831 108.831 108.616 0.215 RESID 68 (G): CA 42.612 42.612 45.194 -2.582 RESID 68 (G): H 8.029 8.029 8.160 -0.131 RESID 69 (Q): N 120.061 120.061 120.125 -0.064 RESID 69 (Q): HA 4.357 4.357 4.255 0.102 RESID 69 (Q): CA 54.264 54.264 56.912 -2.648 RESID 69 (Q): CB 27.683 27.683 29.681 -1.998 RESID 69 (Q): H 8.115 8.115 9.212 -1.097 RESID 70 (T): N 112.531 112.531 114.887 -2.356 RESID 70 (T): HA 4.475 4.475 4.360 0.115 RESID 70 (T): CA 58.712 58.712 61.770 -3.058 RESID 70 (T): CB 67.201 67.201 69.460 -2.259 RESID 70 (T): H 8.553 8.553 7.824 0.729 RESID 71 (N): N 119.619 119.619 121.817 -2.198 RESID 71 (N): HA 4.847 4.847 4.818 0.029 RESID 71 (N): CA 50.516 50.516 51.928 -1.412 RESID 71 (N): CB 35.587 35.587 38.083 -2.495 RESID 71 (N): H 8.219 8.219 8.628 -0.409 RESID 72 (C): N 118.100 118.100 119.036 -0.936 RESID 72 (C): HA 5.424 5.424 5.365 0.059 RESID 72 (C): CA 56.956 56.956 55.997 0.959 RESID 72 (C): CB 43.198 43.198 29.070 14.128 RESID 72 (C): H 7.477 7.477 7.602 -0.125 RESID 73 (Y): N 119.843 119.843 118.642 1.201 RESID 73 (Y): HA 5.121 5.121 5.031 0.090 RESID 73 (Y): CA 55.199 55.199 57.115 -1.916 RESID 73 (Y): CB 41.441 41.441 42.498 -1.056 RESID 73 (Y): H 8.983 8.983 9.271 -0.288 RESID 74 (Q): N 123.174 123.174 123.326 -0.152 RESID 74 (Q): HA 5.408 5.408 5.003 0.405 RESID 74 (Q): CA 49.930 49.930 54.137 -4.207 RESID 74 (Q): H 9.477 9.477 9.125 0.352 RESID 75 (S): N 122.742 122.742 122.693 0.049 RESID 75 (S): HA 4.679 4.679 4.482 0.197 RESID 75 (S): CA 55.764 55.764 59.043 -3.279 RESID 75 (S): CB 62.424 62.424 64.108 -1.684 RESID 75 (S): H 9.286 9.286 8.778 0.508 RESID 76 (K): N 127.293 127.293 121.832 5.461 RESID 76 (K): HA 4.202 4.202 4.029 0.173 RESID 76 (K): CA 56.370 56.370 58.444 -2.074 RESID 76 (K): CB 30.318 30.318 32.471 -2.153 RESID 76 (K): H 8.938 8.938 8.781 0.157 RESID 77 (S): N 114.297 114.297 110.512 3.785 RESID 77 (S): HA 4.888 4.888 4.771 0.117 RESID 77 (S): CA 53.736 53.736 56.535 -2.799 RESID 77 (S): CB 62.810 62.810 65.900 -3.090 RESID 77 (S): H 8.592 8.592 7.722 0.870 RESID 78 (T): N 113.859 113.859 113.846 0.013 RESID 78 (T): HA 3.254 3.254 4.137 -0.883 RESID 78 (T): CA 59.883 59.883 63.377 -3.494 RESID 78 (T): CB 66.908 66.908 68.992 -2.084 RESID 78 (T): H 8.134 8.134 8.341 -0.207 RESID 79 (M): N 121.299 121.299 123.200 -1.901 RESID 79 (M): HA 4.643 4.643 4.685 -0.042 RESID 79 (M): CA 52.858 52.858 54.531 -1.673 RESID 79 (M): CB 34.416 34.416 37.365 -2.950 RESID 79 (M): H 8.508 8.508 8.939 -0.431 RESID 80 (R): N 122.767 122.767 122.395 0.372 RESID 80 (R): HA 4.376 4.376 4.632 -0.256 RESID 80 (R): CA 54.907 54.907 56.061 -1.154 RESID 80 (R): CB 27.391 27.391 30.511 -3.120 RESID 80 (R): H 9.508 9.508 8.783 0.725 RESID 81 (I): N 120.594 120.594 121.490 -0.896 RESID 81 (I): HA 5.284 5.284 4.881 0.403 RESID 81 (I): CA 56.663 56.663 59.442 -2.779 RESID 81 (I): CB 39.978 39.978 41.549 -1.571 RESID 81 (I): H 8.645 8.645 9.053 -0.408 RESID 82 (T): N 119.200 119.200 121.294 -2.094 RESID 82 (T): HA 5.020 5.020 4.484 0.536 RESID 82 (T): CA 60.176 60.176 62.333 -2.156 RESID 82 (T): CB 68.372 68.372 68.212 0.160 RESID 82 (T): H 9.256 9.256 9.023 0.233 RESID 83 (D): N 127.841 127.841 128.054 -0.213 RESID 83 (D): HA 5.029 5.029 4.592 0.437 RESID 83 (D): CA 51.101 51.101 55.873 -4.772 RESID 83 (D): CB 40.563 40.563 42.496 -1.933 RESID 83 (D): H 9.241 9.241 8.820 0.421 RESID 84 (C): N 122.123 122.123 124.044 -1.921 RESID 84 (C): HA 5.940 5.940 4.991 0.949 RESID 84 (C): CA 49.345 49.345 57.250 -7.905 RESID 84 (C): CB 36.465 36.465 29.461 7.004 RESID 84 (C): H 8.808 8.808 9.024 -0.216 RESID 85 (R): N 122.200 122.200 127.090 -4.890 RESID 85 (R): HA 5.412 5.412 5.614 -0.202 RESID 85 (R): CA 52.272 52.272 53.929 -1.657 RESID 85 (R): CB 30.903 30.903 35.671 -4.768 RESID 85 (R): H 8.204 8.204 9.289 -1.085 RESID 86 (E): N 128.674 128.674 123.457 5.217 RESID 86 (E): HA 4.288 4.288 4.670 -0.382 RESID 86 (E): CA 55.199 55.199 56.395 -1.196 RESID 86 (E): CB 29.732 29.732 30.410 -0.678 RESID 86 (E): H 8.762 8.762 8.582 0.180 RESID 87 (T): N 115.660 115.660 116.254 -0.594 RESID 87 (T): HA 4.507 4.507 4.496 0.011 RESID 87 (T): CA 58.127 58.127 60.088 -1.961 RESID 87 (T): CB 68.665 68.665 70.640 -1.975 RESID 87 (T): H 8.118 8.118 8.862 -0.744 RESID 88 (G): N 107.768 107.768 108.778 -1.010 RESID 88 (G): CA 43.490 43.490 46.093 -2.603 RESID 88 (G): H 8.774 8.774 8.223 0.551 RESID 89 (S): N 112.931 112.931 113.675 -0.744 RESID 89 (S): HA 4.503 4.503 4.187 0.316 RESID 89 (S): CA 55.199 55.199 58.116 -2.917 RESID 89 (S): CB 61.054 61.054 62.741 -1.687 RESID 89 (S): H 7.597 7.597 8.362 -0.765 RESID 90 (S): N 118.245 118.245 117.784 0.461 RESID 90 (S): HA 3.943 3.943 4.455 -0.512 RESID 90 (S): CA 56.370 56.370 57.932 -1.562 RESID 90 (S): CB 60.468 60.468 62.818 -2.350 RESID 90 (S): H 6.989 6.989 8.493 -1.504 RESID 91 (K): N 129.777 129.777 123.511 6.266 RESID 91 (K): HA 4.431 4.431 4.177 0.254 RESID 91 (K): CA 53.443 53.443 57.129 -3.686 RESID 91 (K): CB 31.489 31.489 33.247 -1.758 RESID 91 (K): H 7.527 7.527 8.267 -0.740 RESID 92 (Y): N 131.912 131.912 120.648 11.264 RESID 92 (Y): HA 3.718 3.718 4.790 -1.072 RESID 92 (Y): CA 56.078 56.078 54.886 1.192 RESID 92 (Y): CB 35.880 35.880 39.716 -3.836 RESID 92 (Y): H 9.290 9.290 8.232 1.058 RESID 93 (P): HA 3.028 3.028 4.067 -1.039 RESID 93 (P): CA 61.347 61.347 62.864 -1.517 RESID 93 (P): CB 31.196 31.196 32.067 -0.871 RESID 94 (N): N 130.934 130.934 119.069 11.865 RESID 94 (N): HA 4.943 4.943 4.629 0.314 RESID 94 (N): CA 49.630 49.630 53.641 -4.011 RESID 94 (N): CB 35.001 35.001 37.058 -2.057 RESID 94 (N): H 8.823 8.823 8.283 0.540 RESID 95 (C): N 122.402 122.402 121.458 0.944 RESID 95 (C): HA 4.840 4.840 4.554 0.286 RESID 95 (C): CA 50.516 50.516 58.466 -7.950 RESID 95 (C): CB 35.880 35.880 26.223 9.657 RESID 95 (C): H 7.687 7.687 8.206 -0.519 RESID 96 (A): N 129.346 129.346 132.677 -3.331 RESID 96 (A): HA 4.746 4.746 4.340 0.406 RESID 96 (A): CA 49.052 49.052 51.334 -2.282 RESID 96 (A): CB 19.194 19.194 17.738 1.456 RESID 96 (A): H 8.634 8.634 8.612 0.022 RESID 97 (Y): N 118.353 118.353 122.201 -3.848 RESID 97 (Y): HA 4.904 4.904 5.274 -0.370 RESID 97 (Y): CA 55.785 55.785 58.260 -2.475 RESID 97 (Y): CB 41.441 41.441 40.428 1.013 RESID 97 (Y): H 9.368 9.368 8.216 1.152 RESID 98 (K): N 125.559 125.559 123.016 2.543 RESID 98 (K): HA 4.743 4.743 4.634 0.109 RESID 98 (K): CA 52.565 52.565 54.239 -1.674 RESID 98 (K): CB 31.489 31.489 36.124 -4.635 RESID 98 (K): H 9.427 9.427 9.275 0.152 RESID 99 (T): N 126.667 126.667 123.051 3.616 RESID 99 (T): HA 5.243 5.243 4.786 0.457 RESID 99 (T): CA 60.176 60.176 62.778 -2.602 RESID 99 (T): CB 68.665 68.665 69.859 -1.194 RESID 99 (T): H 9.055 9.055 8.465 0.590 RESID 100 (T): N 124.517 124.517 123.378 1.139 RESID 100 (T): HA 4.637 4.637 4.492 0.145 RESID 100 (T): CA 59.883 59.883 61.490 -1.607 RESID 100 (T): CB 68.372 68.372 69.540 -1.168 RESID 100 (T): H 8.855 8.855 8.900 -0.045 RESID 101 (Q): N 128.586 128.586 128.870 -0.284 RESID 101 (Q): HA 5.180 5.180 4.861 0.319 RESID 101 (Q): CA 53.150 53.150 55.637 -2.487 RESID 101 (Q): CB 27.098 27.098 29.012 -1.915 RESID 101 (Q): H 8.823 8.823 8.781 0.042 RESID 102 (V): N 121.495 121.495 122.343 -0.848 RESID 102 (V): HA 4.639 4.639 4.614 0.025 RESID 102 (V): CA 57.834 57.834 59.903 -2.069 RESID 102 (V): CB 34.123 34.123 35.990 -1.867 RESID 102 (V): H 8.643 8.643 9.030 -0.387 RESID 103 (E): N 122.031 122.031 122.206 -0.175 RESID 103 (E): HA 5.400 5.400 4.976 0.424 RESID 103 (E): CA 52.565 52.565 54.861 -2.296 RESID 103 (E): CB 28.269 28.269 28.531 -0.262 RESID 103 (E): H 8.068 8.068 8.554 -0.486 RESID 104 (K): N 122.283 122.283 123.994 -1.711 RESID 104 (K): HA 4.795 4.795 4.686 0.109 RESID 104 (K): CA 51.979 51.979 53.980 -2.001 RESID 104 (K): CB 37.050 37.050 37.069 -0.019 RESID 104 (K): H 8.336 8.336 8.851 -0.515 RESID 105 (H): N 119.366 119.366 119.761 -0.395 RESID 105 (H): HA 4.407 4.407 4.842 -0.435 RESID 105 (H): CA 54.321 54.321 57.490 -3.169 RESID 105 (H): CB 25.341 25.341 29.858 -4.517 RESID 105 (H): H 9.202 9.202 8.567 0.635 RESID 106 (I): N 114.175 114.175 117.868 -3.693 RESID 106 (I): HA 4.997 4.997 4.569 0.428 RESID 106 (I): CA 57.541 57.541 60.818 -3.277 RESID 106 (I): CB 38.807 38.807 39.545 -0.738 RESID 106 (I): H 8.447 8.447 8.942 -0.495 RESID 107 (I): N 122.400 122.400 125.045 -2.645 RESID 107 (I): HA 5.296 5.296 5.183 0.113 RESID 107 (I): CA 57.541 57.541 58.448 -0.907 RESID 107 (I): CB 36.758 36.758 38.056 -1.298 RESID 107 (I): H 8.314 8.314 9.001 -0.687 RESID 108 (V): N 118.187 118.187 122.627 -4.440 RESID 108 (V): HA 4.888 4.888 4.648 0.240 RESID 108 (V): CA 55.199 55.199 58.929 -3.731 RESID 108 (V): CB 32.074 32.074 35.273 -3.199 RESID 108 (V): H 8.907 8.907 9.165 -0.258 RESID 109 (A): N 122.660 122.660 125.480 -2.820 RESID 109 (A): HA 5.296 5.296 4.465 0.831 RESID 109 (A): CA 48.174 48.174 50.938 -2.764 RESID 109 (A): CB 19.194 19.194 18.901 0.293 RESID 109 (A): H 8.706 8.706 8.605 0.101 RESID 110 (C): N 120.404 120.404 124.539 -4.135 RESID 110 (C): HA 5.680 5.680 5.200 0.480 RESID 110 (C): CA 53.443 53.443 57.721 -4.278 RESID 110 (C): CB 47.003 47.003 28.246 18.757 RESID 110 (C): H 8.797 8.797 7.988 0.809 RESID 111 (G): N 111.123 111.123 112.821 -1.698 RESID 111 (G): CA 42.905 42.905 45.561 -2.656 RESID 111 (G): H 9.107 9.107 8.737 0.370 RESID 112 (G): N 107.554 107.554 106.694 0.860 RESID 112 (G): CA 40.856 40.856 45.192 -4.336 RESID 112 (G): H 8.206 8.206 8.157 0.049 RESID 113 (K): N 118.578 118.578 119.579 -1.001 RESID 113 (K): HA 4.384 4.384 4.102 0.282 RESID 113 (K): CA 51.100 51.100 55.848 -4.748 RESID 113 (K): CB 32.367 32.367 31.851 0.516 RESID 113 (K): H 7.774 7.774 8.076 -0.302 RESID 114 (P): HA 4.615 4.615 4.443 0.172 RESID 114 (P): C 3.597 3.597 175.988 -172.391 RESID 114 (P): CA 60.448 60.448 61.953 -1.505 RESID 114 (P): CB 31.781 31.781 32.846 -1.065 RESID 115 (S): N 116.201 116.201 115.581 0.620 RESID 115 (S): HA 3.954 3.954 4.385 -0.431 RESID 115 (S): CA 56.078 56.078 58.479 -2.401 RESID 115 (S): CB 60.761 60.761 62.267 -1.506 RESID 115 (S): H 8.201 8.201 8.386 -0.185 RESID 116 (V): N 120.540 120.540 117.227 3.313 RESID 116 (V): HA 4.858 4.858 4.746 0.112 RESID 116 (V): CA 56.078 56.078 57.588 -1.510 RESID 116 (V): CB 31.196 31.196 33.744 -2.548 RESID 116 (V): H 8.511 8.511 8.739 -0.228 RESID 117 (P): HA 4.508 4.508 4.849 -0.341 RESID 117 (P): CA 60.468 60.468 62.549 -2.081 RESID 117 (P): CB 27.391 27.391 32.400 -5.009 RESID 118 (V): N 111.972 111.972 114.235 -2.263 RESID 118 (V): HA 4.532 4.532 4.245 0.287 RESID 118 (V): CA 58.419 58.419 61.329 -2.910 RESID 118 (V): CB 31.781 31.781 33.245 -1.464 RESID 118 (V): H 8.927 8.927 8.552 0.375 RESID 119 (H): N 121.264 121.264 116.880 4.384 RESID 119 (H): HA 5.324 5.324 4.277 1.047 RESID 119 (H): CA 53.443 53.443 54.327 -0.884 RESID 119 (H): CB 30.025 30.025 33.961 -3.936 RESID 119 (H): H 7.616 7.616 6.755 0.861 RESID 120 (F): HA 4.283 4.283 4.603 -0.320 RESID 120 (F): CA 55.785 55.785 57.277 -1.492 RESID 120 (F): CB 36.172 36.172 40.703 -4.532 RESID 121 (D): N 131.399 131.399 126.550 4.849 RESID 121 (D): HA 4.668 4.668 4.503 0.165 RESID 121 (D): CA 54.614 54.614 54.344 0.270 RESID 121 (D): CB 44.076 44.076 43.739 0.337 RESID 121 (D): H 8.644 8.644 8.100 0.544 RESID 122 (A): N 116.961 116.961 118.035 -1.074 RESID 122 (A): HA 4.491 4.491 4.332 0.159 RESID 122 (A): CA 49.345 49.345 51.666 -2.321 RESID 122 (A): CB 19.194 19.194 21.120 -1.926 RESID 122 (A): H 7.419 7.419 7.021 0.398 RESID 123 (S): N 112.579 112.579 115.477 -2.898 RESID 123 (S): HA 5.325 5.325 5.587 -0.262 RESID 123 (S): CA 54.321 54.321 57.545 -3.224 RESID 123 (S): CB 63.981 63.981 66.136 -2.155 RESID 123 (S): H 8.092 8.092 8.603 -0.511 N HA C CA CB H RESID 3 (S): 0.383 0.073 ----- -2.698 0.285 0.094 RESID 4 (A): 1.046 0.351 ----- -1.744 -1.763 0.651 RESID 5 (A): -1.576 0.047 ----- -2.706 -2.743 0.318 RESID 6 (A): 2.718 0.191 ----- -2.899 -2.589 -0.339 RESID 7 (K): 2.806 -0.003 ----- -1.047 -2.193 -0.132 RESID 8 (F): 0.193 0.232 ----- -1.784 -2.185 -0.755 RESID 9 (E): -1.059 0.233 ----- -1.395 5.499 -0.384 RESID 10 (R): 4.712 0.259 ----- -1.142 -1.786 -0.003 RESID 11 (Q): -1.950 -0.292 ----- -1.953 -2.619 0.283 RESID 12 (H): -5.343 0.461 ----- -2.860 -4.924 -0.100 RESID 13 (M): -5.355 0.803 ----- -2.685 -6.020 0.151 RESID 14 (D): -1.417 0.196 ----- -1.068 -5.526 -0.079 RESID 15 (S): -0.487 -0.397 ----- 0.412 -0.364 0.369 RESID 16 (G): 1.298 ----- ----- -2.007 ----- 0.905 RESID 17 (N): -3.503 0.099 ----- -3.858 -1.395 -0.299 RESID 18 (S): 0.320 -0.597 ----- -2.871 -3.395 0.010 RESID 19 (P): ----- -0.362 ----- -2.586 -2.989 ----- RESID 20 (S): -0.913 0.358 ----- -3.737 -0.801 -0.580 RESID 21 (S): 2.088 0.333 ----- -2.345 -1.140 -0.079 RESID 22 (S): 3.166 0.082 ----- -1.750 -2.304 0.225 RESID 23 (S): -2.250 0.406 ----- -2.440 -1.022 -0.225 RESID 24 (N): -1.876 0.677 ----- -5.894 -0.646 0.290 RESID 25 (Y): 2.558 -0.311 ----- -0.923 -0.850 0.308 RESID 26 (C): -3.050 0.244 ----- -4.353 11.949 0.063 RESID 27 (N): 2.660 -0.145 ----- -3.032 -4.012 -0.378 RESID 28 (L): -2.500 0.002 ----- -3.184 -1.375 -1.260 RESID 29 (M): -0.431 0.193 ----- -5.687 -4.107 -0.111 RESID 30 (M): -1.964 0.224 ----- -4.186 -4.203 0.741 RESID 31 (C): -2.246 0.586 ----- -6.370 11.749 -1.950 RESID 32 (C): 5.670 0.229 ----- -5.133 9.078 1.167 RESID 33 (R): -1.379 0.136 ----- -4.710 -4.218 -0.158 RESID 34 (K): -6.654 0.221 ----- -2.689 -4.589 -0.287 RESID 35 (M): 1.734 0.372 ----- -3.534 -1.868 -0.086 RESID 36 (T): -4.766 0.625 ----- -4.224 -1.194 -0.484 RESID 37 (Q): -1.898 0.051 ----- -4.688 -3.063 -0.891 RESID 38 (G): 11.915 ----- ----- -1.187 ----- -0.255 RESID 39 (K): 0.332 -0.828 ----- -2.869 -2.397 -0.435 RESID 40 (C): 0.620 0.122 ----- -6.777 4.790 0.276 RESID 41 (K): 3.392 -0.140 ----- -1.220 -1.772 -0.641 RESID 42 (P): ----- 0.269 ----- -0.325 -2.600 ----- RESID 43 (V): -0.828 0.307 ----- -2.087 -2.192 -0.401 RESID 44 (N): -3.959 -0.320 ----- -1.355 -0.835 -0.680 RESID 45 (T): 1.099 0.436 ----- -3.003 -1.012 -1.294 RESID 46 (F): -2.428 0.305 ----- -0.958 -11.044 -0.052 RESID 47 (V): -1.993 0.281 ----- -4.058 -2.395 0.464 RESID 48 (H): -1.867 0.113 ----- -2.852 -5.937 0.510 RESID 49 (E): -8.527 0.359 ----- -4.079 -4.819 -1.203 RESID 50 (S): 1.257 -0.526 ----- -0.618 -2.083 1.170 RESID 51 (L): -5.650 -0.168 ----- -2.234 -3.637 -0.232 RESID 52 (A): 0.900 0.069 ----- -2.307 -2.262 0.189 RESID 53 (D): 1.333 -0.194 ----- -1.838 -3.945 0.177 RESID 54 (V): 1.054 0.113 ----- -2.782 -2.374 -0.662 RESID 55 (K): 0.501 -0.309 ----- -2.096 -2.456 0.713 RESID 56 (A): -2.176 -0.028 ----- -3.488 -3.666 -0.372 RESID 57 (V): 3.810 -0.492 ----- -2.647 -2.895 -0.542 RESID 58 (C): -4.931 -0.474 ----- -8.837 10.377 -1.062 RESID 59 (S): -3.220 0.386 ----- -3.479 0.028 -0.467 RESID 60 (Q): 3.718 -0.023 ----- -3.317 -8.977 -0.120 RESID 61 (K): 0.221 -0.315 ----- -0.481 -1.819 -0.918 RESID 62 (K): 2.930 0.826 ----- -1.669 -1.709 0.005 RESID 63 (V): -2.046 0.052 ----- -2.554 -1.120 -0.115 RESID 64 (T): -1.154 0.015 ----- -2.324 -1.615 -0.105 RESID 65 (C): -1.010 0.037 ----- -7.381 8.330 0.064 RESID 66 (K): 4.586 -0.134 ----- -0.771 -1.550 2.223 RESID 67 (D): -2.302 -0.116 ----- -4.104 -3.344 -0.470 RESID 68 (G): 0.215 ----- ----- -2.582 ----- -0.131 RESID 69 (Q): -0.064 0.102 ----- -2.648 -1.998 -1.097 RESID 70 (T): -2.356 0.115 ----- -3.058 -2.259 0.729 RESID 71 (N): -2.198 0.029 ----- -1.412 -2.495 -0.409 RESID 72 (C): -0.936 0.059 ----- 0.959 14.128 -0.125 RESID 73 (Y): 1.201 0.090 ----- -1.916 -1.056 -0.288 RESID 74 (Q): -0.152 0.405 ----- -4.207 ----- 0.352 RESID 75 (S): 0.049 0.197 ----- -3.279 -1.684 0.508 RESID 76 (K): 5.461 0.173 ----- -2.074 -2.153 0.157 RESID 77 (S): 3.785 0.117 ----- -2.799 -3.090 0.870 RESID 78 (T): 0.013 -0.883 ----- -3.494 -2.084 -0.207 RESID 79 (M): -1.901 -0.042 ----- -1.673 -2.950 -0.431 RESID 80 (R): 0.372 -0.256 ----- -1.154 -3.120 0.725 RESID 81 (I): -0.896 0.403 ----- -2.779 -1.571 -0.408 RESID 82 (T): -2.094 0.536 ----- -2.156 0.160 0.233 RESID 83 (D): -0.213 0.437 ----- -4.772 -1.933 0.421 RESID 84 (C): -1.921 0.949 ----- -7.905 7.004 -0.216 RESID 85 (R): -4.890 -0.202 ----- -1.657 -4.768 -1.085 RESID 86 (E): 5.217 -0.382 ----- -1.196 -0.678 0.180 RESID 87 (T): -0.594 0.011 ----- -1.961 -1.975 -0.744 RESID 88 (G): -1.010 ----- ----- -2.603 ----- 0.551 RESID 89 (S): -0.744 0.316 ----- -2.917 -1.687 -0.765 RESID 90 (S): 0.461 -0.512 ----- -1.562 -2.350 -1.504 RESID 91 (K): 6.266 0.254 ----- -3.686 -1.758 -0.740 RESID 92 (Y): 11.264 -1.072 ----- 1.192 -3.836 1.058 RESID 93 (P): ----- -1.039 ----- -1.517 -0.871 ----- RESID 94 (N): 11.865 0.314 ----- -4.011 -2.057 0.540 RESID 95 (C): 0.944 0.286 ----- -7.950 9.657 -0.519 RESID 96 (A): -3.331 0.406 ----- -2.282 1.456 0.022 RESID 97 (Y): -3.848 -0.370 ----- -2.475 1.013 1.152 RESID 98 (K): 2.543 0.109 ----- -1.674 -4.635 0.152 RESID 99 (T): 3.616 0.457 ----- -2.602 -1.194 0.590 RESID 100 (T): 1.139 0.145 ----- -1.607 -1.168 -0.045 RESID 101 (Q): -0.284 0.319 ----- -2.487 -1.915 0.042 RESID 102 (V): -0.848 0.025 ----- -2.069 -1.867 -0.387 RESID 103 (E): -0.175 0.424 ----- -2.296 -0.262 -0.486 RESID 104 (K): -1.711 0.109 ----- -2.001 -0.019 -0.515 RESID 105 (H): -0.395 -0.435 ----- -3.169 -4.517 0.635 RESID 106 (I): -3.693 0.428 ----- -3.277 -0.738 -0.495 RESID 107 (I): -2.645 0.113 ----- -0.907 -1.298 -0.687 RESID 108 (V): -4.440 0.240 ----- -3.731 -3.199 -0.258 RESID 109 (A): -2.820 0.831 ----- -2.764 0.293 0.101 RESID 110 (C): -4.135 0.480 ----- -4.278 18.757 0.809 RESID 111 (G): -1.698 ----- ----- -2.656 ----- 0.370 RESID 112 (G): 0.860 ----- ----- -4.336 ----- 0.049 RESID 113 (K): -1.001 0.282 ----- -4.748 0.516 -0.302 RESID 114 (P): ----- 0.172 -172.391 -1.505 -1.065 ----- RESID 115 (S): 0.620 -0.431 ----- -2.401 -1.506 -0.185 RESID 116 (V): 3.313 0.112 ----- -1.510 -2.548 -0.228 RESID 117 (P): ----- -0.341 ----- -2.081 -5.009 ----- RESID 118 (V): -2.263 0.287 ----- -2.910 -1.464 0.375 RESID 119 (H): 4.384 1.047 ----- -0.884 -3.936 0.861 RESID 120 (F): ----- -0.320 ----- -1.492 -4.532 ----- RESID 121 (D): 4.849 0.165 ----- 0.270 0.337 0.544 RESID 122 (A): -1.074 0.159 ----- -2.321 -1.926 0.398 RESID 123 (S): -2.898 -0.262 ----- -3.224 -2.155 -0.511 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 116 Average Difference: 0.088 +/- 3.386 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 119 Average Difference: -0.080 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 172.391 ppm Count: 1 Average Difference: 172.391 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.194 ppm Count: 122 Average Difference: 2.723 +/- 1.676 ppm DATA CS_STAT_INFO CB RMS: 4.381 ppm Count: 115 Average Difference: 1.133 +/- 4.251 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 116 Average Difference: 0.068 +/- 0.620 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 125.595 0.524 RESID 2 (E): HA 4.370 4.370 4.406 -0.036 RESID 2 (E): CA 53.440 53.440 56.008 -2.568 RESID 2 (E): CB 29.147 29.147 29.623 -0.476 RESID 2 (E): H 8.448 8.448 8.790 -0.342 RESID 3 (S): N 124.530 124.530 121.908 2.622 RESID 3 (S): HA 4.500 4.500 4.390 0.110 RESID 3 (S): CA 54.907 54.907 58.249 -3.342 RESID 3 (S): CB 62.511 62.511 61.462 1.049 RESID 3 (S): H 8.755 8.755 8.504 0.251 RESID 4 (A): N 125.341 125.341 125.533 -0.192 RESID 4 (A): HA 4.216 4.216 3.836 0.380 RESID 4 (A): CA 52.858 52.858 54.731 -1.873 RESID 4 (A): CB 15.389 15.389 17.107 -1.718 RESID 4 (A): H 8.961 8.961 8.359 0.602 RESID 5 (A): N 121.896 121.896 123.026 -1.130 RESID 5 (A): HA 4.375 4.375 4.225 0.150 RESID 5 (A): CA 52.565 52.565 55.524 -2.959 RESID 5 (A): CB 15.974 15.974 18.670 -2.696 RESID 5 (A): H 8.659 8.659 8.290 0.369 RESID 6 (A): N 123.734 123.734 120.095 3.639 RESID 6 (A): HA 4.216 4.216 4.259 -0.043 RESID 6 (A): CA 52.272 52.272 55.078 -2.806 RESID 6 (A): CB 15.389 15.389 18.252 -2.863 RESID 6 (A): H 8.009 8.009 8.478 -0.469 RESID 7 (K): N 123.118 123.118 119.476 3.642 RESID 7 (K): HA 4.025 4.025 4.122 -0.097 RESID 7 (K): CA 57.834 57.834 58.790 -0.956 RESID 7 (K): CB 29.732 29.732 32.639 -2.908 RESID 7 (K): H 8.737 8.737 7.768 0.969 RESID 8 (F): N 120.604 120.604 121.368 -0.764 RESID 8 (F): HA 4.388 4.388 4.109 0.279 RESID 8 (F): CA 59.298 59.298 61.234 -1.936 RESID 8 (F): CB 36.465 36.465 38.659 -2.194 RESID 8 (F): H 8.058 8.058 8.672 -0.614 RESID 9 (E): N 119.978 119.978 120.085 -0.107 RESID 9 (E): HA 3.742 3.742 3.461 0.281 RESID 9 (E): CA 58.127 58.127 59.760 -1.633 RESID 9 (E): CB 35.001 35.001 29.375 5.626 RESID 9 (E): H 7.922 7.922 8.564 -0.642 RESID 10 (R): N 120.914 120.914 116.166 4.748 RESID 10 (R): HA 4.197 4.197 3.940 0.257 RESID 10 (R): CA 56.663 56.663 57.986 -1.323 RESID 10 (R): CB 27.683 27.683 29.893 -2.210 RESID 10 (R): H 8.323 8.323 8.118 0.205 RESID 11 (Q): N 112.201 112.201 114.031 -1.830 RESID 11 (Q): HA 3.787 3.787 4.014 -0.227 RESID 11 (Q): CA 55.492 55.492 57.877 -2.385 RESID 11 (Q): CB 26.805 26.805 29.631 -2.826 RESID 11 (Q): H 8.425 8.425 7.836 0.589 RESID 12 (H): N 106.607 106.607 113.036 -6.429 RESID 12 (H): HA 4.943 4.943 4.490 0.453 RESID 12 (H): CA 52.272 52.272 55.425 -3.153 RESID 12 (H): CB 27.680 27.680 31.957 -4.277 RESID 12 (H): H 7.708 7.708 7.765 -0.057 RESID 13 (M): N 117.217 117.217 121.479 -4.262 RESID 13 (M): HA 5.460 5.460 3.852 1.608 RESID 13 (M): CA 50.516 50.516 53.779 -3.263 RESID 13 (M): CB 27.098 27.098 29.441 -2.343 RESID 13 (M): H 8.037 8.037 7.496 0.541 RESID 14 (D): N 123.910 123.910 124.006 -0.096 RESID 14 (D): HA 5.024 5.024 4.187 0.837 RESID 14 (D): CA 51.101 51.101 56.106 -5.005 RESID 14 (D): CB 37.636 37.636 41.638 -4.002 RESID 14 (D): H 8.805 8.805 8.187 0.618 RESID 15 (S): N 121.832 121.832 110.554 11.278 RESID 15 (S): HA 4.202 4.202 3.903 0.299 RESID 15 (S): CA 58.127 58.127 58.728 -0.601 RESID 15 (S): CB 61.347 61.347 63.001 -1.653 RESID 15 (S): H 8.943 8.943 7.958 0.985 RESID 16 (G): N 111.703 111.703 107.952 3.751 RESID 16 (G): CA 42.905 42.905 44.351 -1.446 RESID 16 (G): H 8.586 8.586 8.175 0.411 RESID 17 (N): N 119.334 119.334 118.669 0.665 RESID 17 (N): HA 4.660 4.660 4.693 -0.033 RESID 17 (N): CA 50.223 50.223 53.535 -3.312 RESID 17 (N): CB 37.346 37.346 39.702 -2.356 RESID 17 (N): H 7.983 7.983 8.477 -0.494 RESID 18 (S): N 117.557 117.557 116.755 0.802 RESID 18 (S): HA 4.187 4.187 4.292 -0.105 RESID 18 (S): CA 53.443 53.443 58.396 -4.953 RESID 18 (S): CB 60.468 60.468 62.738 -2.270 RESID 18 (S): H 8.291 8.291 8.709 -0.418 RESID 19 (P): HA 4.204 4.204 4.350 -0.146 RESID 19 (P): CA 60.468 60.468 61.966 -1.498 RESID 19 (P): CB 29.147 29.147 31.864 -2.717 RESID 20 (S): N 115.589 115.589 117.255 -1.666 RESID 20 (S): HA 4.370 4.370 4.346 0.024 RESID 20 (S): CA 54.907 54.907 59.190 -4.283 RESID 20 (S): CB 61.347 61.347 63.276 -1.929 RESID 20 (S): H 8.118 8.118 8.507 -0.389 RESID 21 (S): N 118.787 118.787 118.257 0.530 RESID 21 (S): HA 4.398 4.398 4.516 -0.118 RESID 21 (S): CA 56.370 56.370 59.109 -2.739 RESID 21 (S): CB 61.639 61.639 64.408 -2.769 RESID 21 (S): H 8.406 8.406 8.993 -0.587 RESID 22 (S): N 116.967 116.967 114.221 2.746 RESID 22 (S): HA 4.579 4.579 4.552 0.027 RESID 22 (S): CA 56.076 56.076 58.687 -2.611 RESID 22 (S): CB 61.054 61.054 63.084 -2.030 RESID 22 (S): H 8.278 8.278 8.318 -0.040 RESID 23 (S): N 119.166 119.166 121.388 -2.222 RESID 23 (S): HA 4.520 4.520 4.116 0.404 RESID 23 (S): CA 57.956 57.956 60.960 -3.004 RESID 23 (S): CB 61.639 61.639 62.532 -0.893 RESID 23 (S): H 8.376 8.376 8.571 -0.195 RESID 24 (N): N 120.511 120.511 121.685 -1.174 RESID 24 (N): HA 4.940 4.940 4.199 0.741 RESID 24 (N): CA 50.516 50.516 56.048 -5.532 RESID 24 (N): CB 36.758 36.758 37.535 -0.777 RESID 24 (N): H 8.483 8.483 8.272 0.211 RESID 25 (Y): N 121.549 121.549 118.742 2.807 RESID 25 (Y): HA 3.941 3.941 4.365 -0.424 RESID 25 (Y): CA 59.883 59.883 60.512 -0.629 RESID 25 (Y): CB 36.465 36.465 36.720 -0.255 RESID 25 (Y): H 7.765 7.765 6.414 1.351 RESID 26 (C): N 115.301 115.301 119.215 -3.914 RESID 26 (C): HA 3.784 3.784 3.742 0.042 RESID 26 (C): CA 59.005 59.005 62.725 -3.720 RESID 26 (C): CB 37.636 37.636 25.725 11.911 RESID 26 (C): H 7.800 7.800 7.770 0.030 RESID 27 (N): N 120.386 120.386 117.913 2.473 RESID 27 (N): HA 4.376 4.376 4.535 -0.159 RESID 27 (N): CA 53.736 53.736 56.435 -2.699 RESID 27 (N): CB 34.416 34.416 38.504 -4.088 RESID 27 (N): H 7.774 7.774 8.371 -0.597 RESID 28 (L): N 120.114 120.114 122.962 -2.848 RESID 28 (L): HA 4.085 4.085 4.026 0.059 RESID 28 (L): CA 55.199 55.199 58.400 -3.200 RESID 28 (L): CB 39.978 39.978 41.784 -1.806 RESID 28 (L): H 7.434 7.434 8.597 -1.163 RESID 29 (M): N 118.101 118.101 118.338 -0.237 RESID 29 (M): HA 4.189 4.189 3.899 0.290 RESID 29 (M): CA 53.443 53.443 59.395 -5.952 RESID 29 (M): CB 28.269 28.269 32.470 -4.201 RESID 29 (M): H 8.474 8.474 8.618 -0.144 RESID 30 (M): N 116.980 116.980 118.178 -1.198 RESID 30 (M): HA 4.308 4.308 4.022 0.286 RESID 30 (M): CA 54.614 54.614 58.389 -3.775 RESID 30 (M): CB 27.098 27.098 31.010 -3.912 RESID 30 (M): H 8.672 8.672 7.830 0.842 RESID 31 (C): N 116.217 116.217 119.743 -3.526 RESID 31 (C): HA 4.713 4.713 4.107 0.606 RESID 31 (C): CA 55.786 55.786 62.842 -7.056 RESID 31 (C): CB 39.392 39.392 27.667 11.725 RESID 31 (C): H 6.592 6.592 8.754 -2.162 RESID 32 (C): N 124.056 124.056 120.117 3.939 RESID 32 (C): HA 4.410 4.410 4.049 0.361 RESID 32 (C): CA 56.078 56.078 62.285 -6.207 RESID 32 (C): CB 37.343 37.343 27.997 9.347 RESID 32 (C): H 9.448 9.448 8.693 0.755 RESID 33 (R): N 116.829 116.829 117.863 -1.034 RESID 33 (R): HA 4.467 4.467 4.466 0.001 RESID 33 (R): CA 50.809 50.809 54.280 -3.471 RESID 33 (R): CB 26.220 26.220 29.850 -3.630 RESID 33 (R): H 8.099 8.099 8.168 -0.069 RESID 34 (K): N 111.068 111.068 119.533 -8.465 RESID 34 (K): HA 4.360 4.360 4.128 0.233 RESID 34 (K): CA 54.321 54.321 57.218 -2.897 RESID 34 (K): CB 25.634 25.634 30.241 -4.607 RESID 34 (K): H 7.690 7.690 7.944 -0.254 RESID 35 (M): N 116.639 116.639 115.754 0.885 RESID 35 (M): HA 4.749 4.749 4.351 0.398 RESID 35 (M): CA 53.443 53.443 58.307 -4.864 RESID 35 (M): CB 30.903 30.903 32.875 -1.972 RESID 35 (M): H 8.195 8.195 8.354 -0.159 RESID 36 (T): N 107.641 107.641 112.240 -4.599 RESID 36 (T): HA 5.292 5.292 4.529 0.763 RESID 36 (T): CA 58.127 58.127 61.244 -3.117 RESID 36 (T): CB 66.030 66.030 67.170 -1.140 RESID 36 (T): H 7.562 7.562 8.190 -0.628 RESID 37 (Q): N 121.079 121.079 121.742 -0.663 RESID 37 (Q): HA 4.554 4.554 4.241 0.313 RESID 37 (Q): CA 52.858 52.858 56.407 -3.549 RESID 37 (Q): CB 26.220 26.220 27.659 -1.439 RESID 37 (Q): H 7.334 7.334 8.029 -0.695 RESID 38 (G): N 118.390 118.390 114.352 4.038 RESID 38 (G): CA 43.783 43.783 46.066 -2.283 RESID 38 (G): H 8.345 8.345 8.696 -0.351 RESID 39 (K): N 116.961 116.961 116.864 0.097 RESID 39 (K): HA 3.555 3.555 3.572 -0.017 RESID 39 (K): CA 52.272 52.272 54.722 -2.450 RESID 39 (K): CB 31.196 31.196 34.451 -3.255 RESID 39 (K): H 7.222 7.222 7.826 -0.604 RESID 40 (C): N 119.480 119.480 120.279 -0.799 RESID 40 (C): HA 4.787 4.787 4.581 0.206 RESID 40 (C): CA 50.809 50.809 58.509 -7.700 RESID 40 (C): CB 34.101 34.101 28.449 5.652 RESID 40 (C): H 8.891 8.891 8.505 0.386 RESID 41 (K): N 130.320 130.320 123.365 6.955 RESID 41 (K): HA 4.550 4.550 4.777 -0.227 RESID 41 (K): CA 53.443 53.443 53.398 0.045 RESID 41 (K): CB 31.489 31.489 33.559 -2.070 RESID 41 (K): H 7.902 7.902 8.323 -0.421 RESID 42 (P): HA 4.600 4.600 4.349 0.251 RESID 42 (P): CA 63.981 63.981 64.617 -0.636 RESID 42 (P): CB 29.732 29.732 32.071 -2.339 RESID 43 (V): N 111.738 111.738 112.324 -0.586 RESID 43 (V): HA 5.302 5.302 5.084 0.218 RESID 43 (V): CA 56.663 56.663 59.258 -2.595 RESID 43 (V): CB 32.952 32.952 36.010 -3.058 RESID 43 (V): H 6.967 6.967 7.501 -0.534 RESID 44 (N): N 120.558 120.558 121.662 -1.104 RESID 44 (N): HA 4.770 4.770 4.964 -0.194 RESID 44 (N): CA 51.687 51.687 53.524 -1.837 RESID 44 (N): CB 41.734 41.734 41.873 -0.139 RESID 44 (N): H 8.741 8.741 9.103 -0.362 RESID 45 (T): N 120.658 120.658 122.658 -2.000 RESID 45 (T): HA 5.142 5.142 4.400 0.742 RESID 45 (T): CA 59.005 59.005 62.849 -3.844 RESID 45 (T): CB 68.079 68.079 68.198 -0.119 RESID 45 (T): H 6.938 6.938 8.274 -1.336 RESID 46 (F): N 125.168 125.168 126.977 -1.809 RESID 46 (F): HA 4.916 4.916 4.633 0.283 RESID 46 (F): CA 54.321 54.321 55.383 -1.062 RESID 46 (F): CB 26.692 26.692 39.799 -13.107 RESID 46 (F): H 9.318 9.318 8.867 0.451 RESID 47 (V): N 121.430 121.430 120.872 0.558 RESID 47 (V): HA 4.212 4.212 4.227 -0.015 RESID 47 (V): CA 59.280 59.280 62.070 -2.790 RESID 47 (V): CB 30.025 30.025 32.933 -2.908 RESID 47 (V): H 9.333 9.333 8.758 0.575 RESID 48 (H): N 125.243 125.243 126.051 -0.808 RESID 48 (H): HA 5.314 5.314 4.770 0.544 RESID 48 (H): CA 51.979 51.979 55.451 -3.472 RESID 48 (H): CB 25.634 25.634 30.692 -5.058 RESID 48 (H): H 8.772 8.772 9.013 -0.241 RESID 49 (E): N 117.070 117.070 122.096 -5.026 RESID 49 (E): HA 4.763 4.763 4.538 0.225 RESID 49 (E): CA 51.101 51.101 55.412 -4.311 RESID 49 (E): CB 28.269 28.269 33.665 -5.396 RESID 49 (E): H 6.558 6.558 7.820 -1.262 RESID 50 (S): N 117.468 117.468 117.507 -0.039 RESID 50 (S): HA 4.240 4.240 4.639 -0.399 RESID 50 (S): CA 55.199 55.199 58.011 -2.812 RESID 50 (S): CB 61.932 61.932 63.628 -1.696 RESID 50 (S): H 9.589 9.589 8.675 0.914 RESID 51 (L): N 124.046 124.046 126.587 -2.541 RESID 51 (L): HA 4.088 4.088 3.870 0.218 RESID 51 (L): CA 55.785 55.785 58.449 -2.664 RESID 51 (L): CB 38.514 38.514 41.843 -3.329 RESID 51 (L): H 8.783 8.783 8.846 -0.063 RESID 52 (A): N 120.494 120.494 118.625 1.869 RESID 52 (A): HA 3.959 3.959 3.934 0.025 RESID 52 (A): CA 52.858 52.858 54.865 -2.007 RESID 52 (A): CB 15.682 15.682 17.955 -2.273 RESID 52 (A): H 8.462 8.462 8.202 0.260 RESID 53 (D): N 120.265 120.265 119.721 0.544 RESID 53 (D): HA 4.372 4.372 4.391 -0.019 RESID 53 (D): CA 54.907 54.907 57.840 -2.933 RESID 53 (D): CB 37.050 37.050 40.728 -3.678 RESID 53 (D): H 7.835 7.835 7.686 0.149 RESID 54 (V): N 121.771 121.771 120.596 1.175 RESID 54 (V): HA 3.703 3.703 3.649 0.054 RESID 54 (V): CA 64.274 64.274 66.807 -2.533 RESID 54 (V): CB 29.147 29.147 31.312 -2.165 RESID 54 (V): H 7.879 7.879 7.855 0.024 RESID 55 (K): N 119.973 119.973 119.450 0.523 RESID 55 (K): HA 3.641 3.641 3.951 -0.310 RESID 55 (K): CA 57.839 57.839 59.570 -1.731 RESID 55 (K): CB 29.732 29.732 32.378 -2.646 RESID 55 (K): H 9.000 9.000 8.233 0.767 RESID 56 (A): N 120.213 120.213 121.764 -1.551 RESID 56 (A): HA 4.015 4.015 4.059 -0.044 RESID 56 (A): CA 51.394 51.394 54.770 -3.376 RESID 56 (A): CB 14.803 14.803 18.548 -3.745 RESID 56 (A): H 7.534 7.534 7.971 -0.437 RESID 57 (V): N 121.006 121.006 119.939 1.067 RESID 57 (V): HA 3.203 3.203 3.655 -0.452 RESID 57 (V): CA 63.396 63.396 66.982 -3.586 RESID 57 (V): CB 28.561 28.561 30.877 -2.316 RESID 57 (V): H 7.575 7.575 8.632 -1.057 RESID 58 (C): N 113.037 113.037 115.584 -2.547 RESID 58 (C): HA 3.520 3.520 3.696 -0.176 RESID 58 (C): CA 51.979 51.979 60.473 -8.494 RESID 58 (C): CB 36.465 36.465 25.496 10.969 RESID 58 (C): H 6.809 6.809 7.712 -0.903 RESID 59 (S): N 113.164 113.164 114.635 -1.471 RESID 59 (S): HA 4.569 4.569 4.441 0.128 RESID 59 (S): CA 55.785 55.785 58.807 -3.022 RESID 59 (S): CB 61.054 61.054 62.584 -1.530 RESID 59 (S): H 7.480 7.480 7.831 -0.351 RESID 60 (Q): N 124.351 124.351 121.343 3.008 RESID 60 (Q): HA 4.599 4.599 4.615 -0.016 RESID 60 (Q): CA 52.565 52.565 56.214 -3.649 RESID 60 (Q): CB 22.414 22.414 30.958 -8.544 RESID 60 (Q): H 7.702 7.702 7.924 -0.222 RESID 61 (K): N 122.353 122.353 121.325 1.028 RESID 61 (K): HA 4.261 4.261 4.475 -0.214 RESID 61 (K): CA 54.614 54.614 54.801 -0.187 RESID 61 (K): CB 31.489 31.489 33.135 -1.646 RESID 61 (K): H 7.540 7.540 8.254 -0.714 RESID 62 (K): N 129.878 129.878 127.111 2.767 RESID 62 (K): HA 4.050 4.050 3.298 0.752 RESID 62 (K): CA 54.907 54.907 56.342 -1.435 RESID 62 (K): CB 30.318 30.318 31.597 -1.279 RESID 62 (K): H 8.408 8.408 8.332 0.076 RESID 63 (V): N 121.631 121.631 124.219 -2.588 RESID 63 (V): HA 4.516 4.516 4.542 -0.026 RESID 63 (V): CA 56.663 56.663 59.080 -2.417 RESID 63 (V): CB 33.538 33.538 34.434 -0.896 RESID 63 (V): H 8.317 8.317 8.493 -0.176 RESID 64 (T): N 116.885 116.885 116.407 0.478 RESID 64 (T): HA 4.296 4.296 4.375 -0.079 RESID 64 (T): CA 60.468 60.468 62.277 -1.809 RESID 64 (T): CB 67.201 67.201 69.217 -2.016 RESID 64 (T): H 7.965 7.965 7.990 -0.025 RESID 65 (C): N 124.789 124.789 125.176 -0.387 RESID 65 (C): HA 4.407 4.407 4.299 0.108 RESID 65 (C): CA 51.101 51.101 59.106 -8.005 RESID 65 (C): CB 36.465 36.465 27.925 8.540 RESID 65 (C): H 8.790 8.790 8.949 -0.159 RESID 66 (K): N 128.070 128.070 122.219 5.851 RESID 66 (K): HA 3.993 3.993 4.109 -0.116 RESID 66 (K): CA 56.663 56.663 57.821 -1.157 RESID 66 (K): CB 28.854 28.854 30.553 -1.699 RESID 66 (K): H 10.959 10.959 8.737 2.222 RESID 67 (D): N 117.000 117.000 117.905 -0.905 RESID 67 (D): HA 4.459 4.459 4.582 -0.123 RESID 67 (D): CA 50.809 50.809 54.918 -4.109 RESID 67 (D): CB 37.636 37.636 41.172 -3.536 RESID 67 (D): H 8.021 8.021 8.326 -0.305 RESID 68 (G): N 108.831 108.831 108.507 0.324 RESID 68 (G): CA 42.612 42.612 44.948 -2.336 RESID 68 (G): H 8.029 8.029 8.383 -0.354 RESID 69 (Q): N 120.061 120.061 119.962 0.099 RESID 69 (Q): HA 4.357 4.357 4.364 -0.007 RESID 69 (Q): CA 54.264 54.264 57.016 -2.752 RESID 69 (Q): CB 27.683 27.683 29.743 -2.060 RESID 69 (Q): H 8.115 8.115 9.054 -0.939 RESID 70 (T): N 112.531 112.531 114.963 -2.432 RESID 70 (T): HA 4.475 4.475 4.311 0.164 RESID 70 (T): CA 58.712 58.712 61.556 -2.844 RESID 70 (T): CB 67.201 67.201 69.356 -2.155 RESID 70 (T): H 8.553 8.553 7.964 0.589 RESID 71 (N): N 119.619 119.619 120.602 -0.983 RESID 71 (N): HA 4.847 4.847 4.773 0.074 RESID 71 (N): CA 50.516 50.516 52.073 -1.557 RESID 71 (N): CB 35.587 35.587 37.560 -1.973 RESID 71 (N): H 8.219 8.219 8.708 -0.489 RESID 72 (C): N 118.100 118.100 121.413 -3.313 RESID 72 (C): HA 5.424 5.424 4.785 0.639 RESID 72 (C): CA 56.956 56.956 60.083 -3.127 RESID 72 (C): CB 43.198 43.198 26.732 16.466 RESID 72 (C): H 7.477 7.477 7.965 -0.488 RESID 73 (Y): N 119.843 119.843 122.950 -3.107 RESID 73 (Y): HA 5.121 5.121 5.082 0.039 RESID 73 (Y): CA 55.199 55.199 57.145 -1.946 RESID 73 (Y): CB 41.441 41.441 42.044 -0.603 RESID 73 (Y): H 8.983 8.983 9.426 -0.443 RESID 74 (Q): N 123.174 123.174 124.478 -1.304 RESID 74 (Q): HA 5.408 5.408 5.002 0.406 RESID 74 (Q): CA 49.930 49.930 54.177 -4.247 RESID 74 (Q): H 9.477 9.477 9.157 0.320 RESID 75 (S): N 122.742 122.742 123.152 -0.410 RESID 75 (S): HA 4.679 4.679 4.355 0.324 RESID 75 (S): CA 55.764 55.764 59.666 -3.902 RESID 75 (S): CB 62.424 62.424 64.358 -1.934 RESID 75 (S): H 9.286 9.286 8.759 0.527 RESID 76 (K): N 127.293 127.293 123.767 3.526 RESID 76 (K): HA 4.202 4.202 4.055 0.147 RESID 76 (K): CA 56.370 56.370 58.887 -2.517 RESID 76 (K): CB 30.318 30.318 32.312 -1.994 RESID 76 (K): H 8.938 8.938 8.931 0.007 RESID 77 (S): N 114.297 114.297 114.558 -0.261 RESID 77 (S): HA 4.888 4.888 4.728 0.160 RESID 77 (S): CA 53.736 53.736 57.090 -3.354 RESID 77 (S): CB 62.810 62.810 64.988 -2.178 RESID 77 (S): H 8.592 8.592 7.771 0.821 RESID 78 (T): N 113.859 113.859 112.287 1.572 RESID 78 (T): HA 3.254 3.254 4.014 -0.760 RESID 78 (T): CA 59.883 59.883 62.640 -2.757 RESID 78 (T): CB 66.908 66.908 69.067 -2.159 RESID 78 (T): H 8.134 8.134 8.243 -0.109 RESID 79 (M): N 121.299 121.299 119.213 2.086 RESID 79 (M): HA 4.643 4.643 4.837 -0.194 RESID 79 (M): CA 52.858 52.858 53.213 -0.355 RESID 79 (M): CB 34.416 34.416 37.380 -2.964 RESID 79 (M): H 8.508 8.508 8.719 -0.211 RESID 80 (R): N 122.767 122.767 121.696 1.071 RESID 80 (R): HA 4.376 4.376 4.775 -0.399 RESID 80 (R): CA 54.907 54.907 55.845 -0.938 RESID 80 (R): CB 27.391 27.391 30.724 -3.333 RESID 80 (R): H 9.508 9.508 9.716 -0.208 RESID 81 (I): N 120.594 120.594 118.640 1.954 RESID 81 (I): HA 5.284 5.284 5.262 0.022 RESID 81 (I): CA 56.663 56.663 58.666 -2.003 RESID 81 (I): CB 39.978 39.978 42.306 -2.328 RESID 81 (I): H 8.645 8.645 9.275 -0.630 RESID 82 (T): N 119.200 119.200 115.777 3.423 RESID 82 (T): HA 5.020 5.020 4.758 0.262 RESID 82 (T): CA 60.176 60.176 60.253 -0.077 RESID 82 (T): CB 68.372 68.372 68.744 -0.372 RESID 82 (T): H 9.256 9.256 8.973 0.283 RESID 83 (D): N 127.841 127.841 127.016 0.825 RESID 83 (D): HA 5.029 5.029 4.619 0.410 RESID 83 (D): CA 51.101 51.101 54.443 -3.342 RESID 83 (D): CB 40.563 40.563 41.377 -0.814 RESID 83 (D): H 9.241 9.241 8.811 0.430 RESID 84 (C): N 122.123 122.123 127.877 -5.754 RESID 84 (C): HA 5.940 5.940 4.607 1.333 RESID 84 (C): CA 49.345 49.345 57.419 -8.074 RESID 84 (C): CB 36.465 36.465 26.921 9.544 RESID 84 (C): H 8.808 8.808 8.626 0.182 RESID 85 (R): N 122.200 122.200 128.457 -6.257 RESID 85 (R): HA 5.412 5.412 5.276 0.136 RESID 85 (R): CA 52.272 52.272 54.256 -1.984 RESID 85 (R): CB 30.903 30.903 34.633 -3.730 RESID 85 (R): H 8.204 8.204 8.144 0.060 RESID 86 (E): N 128.674 128.674 125.913 2.761 RESID 86 (E): HA 4.288 4.288 4.590 -0.302 RESID 86 (E): CA 55.199 55.199 56.555 -1.356 RESID 86 (E): CB 29.732 29.732 30.713 -0.981 RESID 86 (E): H 8.762 8.762 8.412 0.350 RESID 87 (T): N 115.660 115.660 116.391 -0.731 RESID 87 (T): HA 4.507 4.507 4.630 -0.123 RESID 87 (T): CA 58.127 58.127 60.434 -2.307 RESID 87 (T): CB 68.665 68.665 69.944 -1.279 RESID 87 (T): H 8.118 8.118 8.955 -0.837 RESID 88 (G): N 107.768 107.768 108.737 -0.969 RESID 88 (G): CA 43.490 43.490 45.372 -1.882 RESID 88 (G): H 8.774 8.774 8.693 0.081 RESID 89 (S): N 112.931 112.931 116.946 -4.015 RESID 89 (S): HA 4.503 4.503 4.342 0.161 RESID 89 (S): CA 55.199 55.199 57.860 -2.661 RESID 89 (S): CB 61.054 61.054 63.503 -2.449 RESID 89 (S): H 7.597 7.597 8.194 -0.597 RESID 90 (S): N 118.245 118.245 119.382 -1.137 RESID 90 (S): HA 3.943 3.943 4.246 -0.303 RESID 90 (S): CA 56.370 56.370 59.976 -3.606 RESID 90 (S): CB 60.468 60.468 63.440 -2.972 RESID 90 (S): H 6.989 6.989 7.985 -0.996 RESID 91 (K): N 129.777 129.777 128.943 0.834 RESID 91 (K): HA 4.431 4.431 4.578 -0.147 RESID 91 (K): CA 53.443 53.443 54.410 -0.967 RESID 91 (K): CB 31.489 31.489 33.036 -1.547 RESID 91 (K): H 7.527 7.527 8.490 -0.963 RESID 92 (Y): N 131.912 131.912 124.419 7.493 RESID 92 (Y): HA 3.718 3.718 4.402 -0.684 RESID 92 (Y): CA 56.078 56.078 58.088 -2.010 RESID 92 (Y): CB 35.880 35.880 38.610 -2.730 RESID 92 (Y): H 9.290 9.290 8.508 0.782 RESID 93 (P): HA 3.028 3.028 3.337 -0.309 RESID 93 (P): CA 61.347 61.347 63.126 -1.778 RESID 93 (P): CB 31.196 31.196 32.263 -1.067 RESID 94 (N): N 130.934 130.934 120.388 10.546 RESID 94 (N): HA 4.943 4.943 4.741 0.202 RESID 94 (N): CA 49.630 49.630 52.753 -3.123 RESID 94 (N): CB 35.001 35.001 37.773 -2.772 RESID 94 (N): H 8.823 8.823 8.284 0.539 RESID 95 (C): N 122.402 122.402 116.951 5.451 RESID 95 (C): HA 4.840 4.840 4.813 0.027 RESID 95 (C): CA 50.516 50.516 56.518 -6.002 RESID 95 (C): CB 35.880 35.880 27.438 8.442 RESID 95 (C): H 7.687 7.687 8.073 -0.386 RESID 96 (A): N 129.346 129.346 127.718 1.628 RESID 96 (A): HA 4.746 4.746 4.714 0.032 RESID 96 (A): CA 49.052 49.052 50.653 -1.601 RESID 96 (A): CB 19.194 19.194 20.430 -1.236 RESID 96 (A): H 8.634 8.634 8.581 0.053 RESID 97 (Y): N 118.353 118.353 124.336 -5.983 RESID 97 (Y): HA 4.904 4.904 5.204 -0.300 RESID 97 (Y): CA 55.785 55.785 58.003 -2.218 RESID 97 (Y): CB 41.441 41.441 40.927 0.514 RESID 97 (Y): H 9.368 9.368 8.601 0.767 RESID 98 (K): N 125.559 125.559 122.559 3.000 RESID 98 (K): HA 4.743 4.743 4.631 0.112 RESID 98 (K): CA 52.565 52.565 54.619 -2.054 RESID 98 (K): CB 31.489 31.489 35.508 -4.019 RESID 98 (K): H 9.427 9.427 9.115 0.312 RESID 99 (T): N 126.667 126.667 122.016 4.651 RESID 99 (T): HA 5.243 5.243 4.432 0.811 RESID 99 (T): CA 60.176 60.176 62.335 -2.159 RESID 99 (T): CB 68.665 68.665 69.558 -0.893 RESID 99 (T): H 9.055 9.055 8.388 0.667 RESID 100 (T): N 124.517 124.517 122.118 2.399 RESID 100 (T): HA 4.637 4.637 4.530 0.107 RESID 100 (T): CA 59.883 59.883 61.521 -1.638 RESID 100 (T): CB 68.372 68.372 70.259 -1.887 RESID 100 (T): H 8.855 8.855 8.686 0.169 RESID 101 (Q): N 128.586 128.586 128.909 -0.323 RESID 101 (Q): HA 5.180 5.180 4.645 0.535 RESID 101 (Q): CA 53.150 53.150 56.013 -2.863 RESID 101 (Q): CB 27.098 27.098 28.720 -1.622 RESID 101 (Q): H 8.823 8.823 8.756 0.067 RESID 102 (V): N 121.495 121.495 122.080 -0.585 RESID 102 (V): HA 4.639 4.639 4.807 -0.168 RESID 102 (V): CA 57.834 57.834 59.846 -2.012 RESID 102 (V): CB 34.123 34.123 35.976 -1.853 RESID 102 (V): H 8.643 8.643 8.793 -0.150 RESID 103 (E): N 122.031 122.031 119.461 2.570 RESID 103 (E): HA 5.400 5.400 5.302 0.098 RESID 103 (E): CA 52.565 52.565 54.775 -2.210 RESID 103 (E): CB 28.269 28.269 32.612 -4.343 RESID 103 (E): H 8.068 8.068 8.436 -0.368 RESID 104 (K): N 122.283 122.283 121.450 0.833 RESID 104 (K): HA 4.795 4.795 4.565 0.230 RESID 104 (K): CA 51.979 51.979 55.213 -3.234 RESID 104 (K): CB 37.050 37.050 36.793 0.257 RESID 104 (K): H 8.336 8.336 8.691 -0.355 RESID 105 (H): N 119.366 119.366 119.876 -0.510 RESID 105 (H): HA 4.407 4.407 4.764 -0.357 RESID 105 (H): CA 54.321 54.321 56.329 -2.008 RESID 105 (H): CB 25.341 25.341 28.576 -3.235 RESID 105 (H): H 9.202 9.202 8.609 0.593 RESID 106 (I): N 114.175 114.175 119.880 -5.705 RESID 106 (I): HA 4.997 4.997 4.091 0.906 RESID 106 (I): CA 57.541 57.541 62.546 -5.005 RESID 106 (I): CB 38.807 38.807 38.070 0.737 RESID 106 (I): H 8.447 8.447 8.220 0.227 RESID 107 (I): N 122.400 122.400 126.717 -4.317 RESID 107 (I): HA 5.296 5.296 5.026 0.270 RESID 107 (I): CA 57.541 57.541 58.501 -0.960 RESID 107 (I): CB 36.758 36.758 37.004 -0.246 RESID 107 (I): H 8.314 8.314 8.920 -0.606 RESID 108 (V): N 118.187 118.187 123.597 -5.410 RESID 108 (V): HA 4.888 4.888 4.645 0.243 RESID 108 (V): CA 55.199 55.199 58.823 -3.624 RESID 108 (V): CB 32.074 32.074 34.524 -2.450 RESID 108 (V): H 8.907 8.907 8.998 -0.091 RESID 109 (A): N 122.660 122.660 127.565 -4.905 RESID 109 (A): HA 5.296 5.296 4.498 0.798 RESID 109 (A): CA 48.174 48.174 51.093 -2.919 RESID 109 (A): CB 19.194 19.194 18.837 0.357 RESID 109 (A): H 8.706 8.706 8.662 0.044 RESID 110 (C): N 120.404 120.404 124.081 -3.677 RESID 110 (C): HA 5.680 5.680 5.098 0.582 RESID 110 (C): CA 53.443 53.443 57.437 -3.994 RESID 110 (C): CB 47.003 47.003 29.300 17.703 RESID 110 (C): H 8.797 8.797 8.655 0.142 RESID 111 (G): N 111.123 111.123 111.849 -0.726 RESID 111 (G): CA 42.905 42.905 45.650 -2.745 RESID 111 (G): H 9.107 9.107 8.835 0.272 RESID 112 (G): N 107.554 107.554 107.131 0.423 RESID 112 (G): CA 40.856 40.856 45.257 -4.401 RESID 112 (G): H 8.206 8.206 8.118 0.088 RESID 113 (K): N 118.578 118.578 118.950 -0.372 RESID 113 (K): HA 4.384 4.384 4.064 0.320 RESID 113 (K): CA 51.100 51.100 55.888 -4.788 RESID 113 (K): CB 32.367 32.367 31.712 0.655 RESID 113 (K): H 7.774 7.774 8.157 -0.383 RESID 114 (P): HA 4.615 4.615 4.437 0.178 RESID 114 (P): C 3.597 3.597 176.351 -172.754 RESID 114 (P): CA 60.448 60.448 61.632 -1.184 RESID 114 (P): CB 31.781 31.781 32.698 -0.917 RESID 115 (S): N 116.201 116.201 116.334 -0.133 RESID 115 (S): HA 3.954 3.954 4.197 -0.243 RESID 115 (S): CA 56.078 56.078 58.566 -2.488 RESID 115 (S): CB 60.761 60.761 61.610 -0.849 RESID 115 (S): H 8.201 8.201 8.547 -0.346 RESID 116 (V): N 120.540 120.540 118.073 2.467 RESID 116 (V): HA 4.858 4.858 4.749 0.109 RESID 116 (V): CA 56.078 56.078 58.019 -1.941 RESID 116 (V): CB 31.196 31.196 34.172 -2.975 RESID 116 (V): H 8.511 8.511 8.572 -0.061 RESID 117 (P): HA 4.508 4.508 4.784 -0.276 RESID 117 (P): CA 60.468 60.468 62.688 -2.220 RESID 117 (P): CB 27.391 27.391 32.791 -5.399 RESID 118 (V): N 111.972 111.972 113.526 -1.554 RESID 118 (V): HA 4.532 4.532 4.250 0.282 RESID 118 (V): CA 58.419 58.419 61.360 -2.941 RESID 118 (V): CB 31.781 31.781 33.612 -1.831 RESID 118 (V): H 8.927 8.927 8.506 0.421 RESID 119 (H): N 121.264 121.264 117.102 4.162 RESID 119 (H): HA 5.324 5.324 4.050 1.274 RESID 119 (H): CA 53.443 53.443 54.579 -1.136 RESID 119 (H): CB 30.025 30.025 32.980 -2.955 RESID 119 (H): H 7.616 7.616 6.933 0.683 RESID 120 (F): HA 4.283 4.283 4.566 -0.283 RESID 120 (F): CA 55.785 55.785 57.173 -1.388 RESID 120 (F): CB 36.172 36.172 41.283 -5.111 RESID 121 (D): N 131.399 131.399 124.137 7.262 RESID 121 (D): HA 4.668 4.668 4.568 0.100 RESID 121 (D): CA 54.614 54.614 54.409 0.205 RESID 121 (D): CB 44.076 44.076 44.033 0.043 RESID 121 (D): H 8.644 8.644 8.493 0.151 RESID 122 (A): N 116.961 116.961 118.572 -1.611 RESID 122 (A): HA 4.491 4.491 4.653 -0.162 RESID 122 (A): CA 49.345 49.345 51.840 -2.495 RESID 122 (A): CB 19.194 19.194 21.126 -1.932 RESID 122 (A): H 7.419 7.419 7.038 0.381 RESID 123 (S): N 112.579 112.579 115.978 -3.399 RESID 123 (S): HA 5.325 5.325 5.507 -0.182 RESID 123 (S): CA 54.321 54.321 57.514 -3.193 RESID 123 (S): CB 63.981 63.981 65.330 -1.349 RESID 123 (S): H 8.092 8.092 8.550 -0.458 N HA C CA CB H RESID 3 (S): 2.622 0.110 ----- -3.342 1.049 0.251 RESID 4 (A): -0.192 0.380 ----- -1.873 -1.718 0.602 RESID 5 (A): -1.130 0.150 ----- -2.959 -2.696 0.369 RESID 6 (A): 3.639 -0.043 ----- -2.806 -2.863 -0.469 RESID 7 (K): 3.642 -0.097 ----- -0.956 -2.908 0.969 RESID 8 (F): -0.764 0.279 ----- -1.936 -2.194 -0.614 RESID 9 (E): -0.107 0.281 ----- -1.633 5.626 -0.642 RESID 10 (R): 4.748 0.257 ----- -1.323 -2.210 0.205 RESID 11 (Q): -1.830 -0.227 ----- -2.385 -2.826 0.589 RESID 12 (H): -6.429 0.453 ----- -3.153 -4.277 -0.057 RESID 13 (M): -4.262 1.608 ----- -3.263 -2.343 0.541 RESID 14 (D): -0.096 0.837 ----- -5.005 -4.002 0.618 RESID 15 (S): 11.278 0.299 ----- -0.601 -1.653 0.985 RESID 16 (G): 3.751 ----- ----- -1.446 ----- 0.411 RESID 17 (N): 0.665 -0.033 ----- -3.312 -2.356 -0.494 RESID 18 (S): 0.802 -0.105 ----- -4.953 -2.270 -0.418 RESID 19 (P): ----- -0.146 ----- -1.498 -2.717 ----- RESID 20 (S): -1.666 0.024 ----- -4.283 -1.929 -0.389 RESID 21 (S): 0.530 -0.118 ----- -2.739 -2.769 -0.587 RESID 22 (S): 2.746 0.027 ----- -2.611 -2.030 -0.040 RESID 23 (S): -2.222 0.404 ----- -3.004 -0.893 -0.195 RESID 24 (N): -1.174 0.741 ----- -5.532 -0.777 0.211 RESID 25 (Y): 2.807 -0.424 ----- -0.629 -0.255 1.351 RESID 26 (C): -3.914 0.042 ----- -3.720 11.911 0.030 RESID 27 (N): 2.473 -0.159 ----- -2.699 -4.088 -0.597 RESID 28 (L): -2.848 0.059 ----- -3.200 -1.806 -1.163 RESID 29 (M): -0.237 0.290 ----- -5.952 -4.201 -0.144 RESID 30 (M): -1.198 0.286 ----- -3.775 -3.912 0.842 RESID 31 (C): -3.526 0.606 ----- -7.056 11.725 -2.162 RESID 32 (C): 3.939 0.361 ----- -6.207 9.347 0.755 RESID 33 (R): -1.034 0.001 ----- -3.471 -3.630 -0.069 RESID 34 (K): -8.465 0.233 ----- -2.897 -4.607 -0.254 RESID 35 (M): 0.885 0.398 ----- -4.864 -1.972 -0.159 RESID 36 (T): -4.599 0.763 ----- -3.117 -1.140 -0.628 RESID 37 (Q): -0.663 0.313 ----- -3.549 -1.439 -0.695 RESID 38 (G): 4.038 ----- ----- -2.283 ----- -0.351 RESID 39 (K): 0.097 -0.017 ----- -2.450 -3.255 -0.604 RESID 40 (C): -0.799 0.206 ----- -7.700 5.652 0.386 RESID 41 (K): 6.955 -0.227 ----- 0.045 -2.070 -0.421 RESID 42 (P): ----- 0.251 ----- -0.636 -2.339 ----- RESID 43 (V): -0.586 0.218 ----- -2.595 -3.058 -0.534 RESID 44 (N): -1.104 -0.194 ----- -1.837 -0.139 -0.362 RESID 45 (T): -2.000 0.742 ----- -3.844 -0.119 -1.336 RESID 46 (F): -1.809 0.283 ----- -1.062 -13.107 0.451 RESID 47 (V): 0.558 -0.015 ----- -2.790 -2.908 0.575 RESID 48 (H): -0.808 0.544 ----- -3.472 -5.058 -0.241 RESID 49 (E): -5.026 0.225 ----- -4.311 -5.396 -1.262 RESID 50 (S): -0.039 -0.399 ----- -2.812 -1.696 0.914 RESID 51 (L): -2.541 0.218 ----- -2.664 -3.329 -0.063 RESID 52 (A): 1.869 0.025 ----- -2.007 -2.273 0.260 RESID 53 (D): 0.544 -0.019 ----- -2.933 -3.678 0.149 RESID 54 (V): 1.175 0.054 ----- -2.533 -2.165 0.024 RESID 55 (K): 0.523 -0.310 ----- -1.731 -2.646 0.767 RESID 56 (A): -1.551 -0.044 ----- -3.376 -3.745 -0.437 RESID 57 (V): 1.067 -0.452 ----- -3.586 -2.316 -1.057 RESID 58 (C): -2.547 -0.176 ----- -8.494 10.969 -0.903 RESID 59 (S): -1.471 0.128 ----- -3.022 -1.530 -0.351 RESID 60 (Q): 3.008 -0.016 ----- -3.649 -8.544 -0.222 RESID 61 (K): 1.028 -0.214 ----- -0.187 -1.646 -0.714 RESID 62 (K): 2.767 0.752 ----- -1.435 -1.279 0.076 RESID 63 (V): -2.588 -0.026 ----- -2.417 -0.896 -0.176 RESID 64 (T): 0.478 -0.079 ----- -1.809 -2.016 -0.025 RESID 65 (C): -0.387 0.108 ----- -8.005 8.540 -0.159 RESID 66 (K): 5.851 -0.116 ----- -1.157 -1.699 2.222 RESID 67 (D): -0.905 -0.123 ----- -4.109 -3.536 -0.305 RESID 68 (G): 0.324 ----- ----- -2.336 ----- -0.354 RESID 69 (Q): 0.099 -0.007 ----- -2.752 -2.060 -0.939 RESID 70 (T): -2.432 0.164 ----- -2.844 -2.155 0.589 RESID 71 (N): -0.983 0.074 ----- -1.557 -1.973 -0.489 RESID 72 (C): -3.313 0.639 ----- -3.127 16.466 -0.488 RESID 73 (Y): -3.107 0.039 ----- -1.946 -0.603 -0.443 RESID 74 (Q): -1.304 0.406 ----- -4.247 ----- 0.320 RESID 75 (S): -0.410 0.324 ----- -3.902 -1.934 0.527 RESID 76 (K): 3.526 0.147 ----- -2.517 -1.994 0.007 RESID 77 (S): -0.261 0.160 ----- -3.354 -2.178 0.821 RESID 78 (T): 1.572 -0.760 ----- -2.757 -2.159 -0.109 RESID 79 (M): 2.086 -0.194 ----- -0.355 -2.964 -0.211 RESID 80 (R): 1.071 -0.399 ----- -0.938 -3.333 -0.208 RESID 81 (I): 1.954 0.022 ----- -2.003 -2.328 -0.630 RESID 82 (T): 3.423 0.262 ----- -0.077 -0.372 0.283 RESID 83 (D): 0.825 0.410 ----- -3.342 -0.814 0.430 RESID 84 (C): -5.754 1.333 ----- -8.074 9.544 0.182 RESID 85 (R): -6.257 0.136 ----- -1.984 -3.730 0.060 RESID 86 (E): 2.761 -0.302 ----- -1.356 -0.981 0.350 RESID 87 (T): -0.731 -0.123 ----- -2.307 -1.279 -0.837 RESID 88 (G): -0.969 ----- ----- -1.882 ----- 0.081 RESID 89 (S): -4.015 0.161 ----- -2.661 -2.449 -0.597 RESID 90 (S): -1.137 -0.303 ----- -3.606 -2.972 -0.996 RESID 91 (K): 0.834 -0.147 ----- -0.967 -1.547 -0.963 RESID 92 (Y): 7.493 -0.684 ----- -2.010 -2.730 0.782 RESID 93 (P): ----- -0.309 ----- -1.778 -1.067 ----- RESID 94 (N): 10.546 0.202 ----- -3.123 -2.772 0.539 RESID 95 (C): 5.451 0.027 ----- -6.002 8.442 -0.386 RESID 96 (A): 1.628 0.032 ----- -1.601 -1.236 0.053 RESID 97 (Y): -5.983 -0.300 ----- -2.218 0.514 0.767 RESID 98 (K): 3.000 0.112 ----- -2.054 -4.019 0.312 RESID 99 (T): 4.651 0.811 ----- -2.159 -0.893 0.667 RESID 100 (T): 2.399 0.107 ----- -1.638 -1.887 0.169 RESID 101 (Q): -0.323 0.535 ----- -2.863 -1.622 0.067 RESID 102 (V): -0.585 -0.168 ----- -2.012 -1.853 -0.150 RESID 103 (E): 2.570 0.098 ----- -2.210 -4.343 -0.368 RESID 104 (K): 0.833 0.230 ----- -3.234 0.257 -0.355 RESID 105 (H): -0.510 -0.357 ----- -2.008 -3.235 0.593 RESID 106 (I): -5.705 0.906 ----- -5.005 0.737 0.227 RESID 107 (I): -4.317 0.270 ----- -0.960 -0.246 -0.606 RESID 108 (V): -5.410 0.243 ----- -3.624 -2.450 -0.091 RESID 109 (A): -4.905 0.798 ----- -2.919 0.357 0.044 RESID 110 (C): -3.677 0.582 ----- -3.994 17.703 0.142 RESID 111 (G): -0.726 ----- ----- -2.745 ----- 0.272 RESID 112 (G): 0.423 ----- ----- -4.401 ----- 0.088 RESID 113 (K): -0.372 0.320 ----- -4.788 0.655 -0.383 RESID 114 (P): ----- 0.178 -172.754 -1.184 -0.917 ----- RESID 115 (S): -0.133 -0.243 ----- -2.488 -0.849 -0.346 RESID 116 (V): 2.467 0.109 ----- -1.941 -2.975 -0.061 RESID 117 (P): ----- -0.276 ----- -2.220 -5.399 ----- RESID 118 (V): -1.554 0.282 ----- -2.941 -1.831 0.421 RESID 119 (H): 4.162 1.274 ----- -1.136 -2.955 0.683 RESID 120 (F): ----- -0.283 ----- -1.388 -5.111 ----- RESID 121 (D): 7.262 0.100 ----- 0.205 0.043 0.151 RESID 122 (A): -1.611 -0.162 ----- -2.495 -1.932 0.381 RESID 123 (S): -3.399 -0.182 ----- -3.193 -1.349 -0.458 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 116 Average Difference: -0.051 +/- 3.341 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 119 Average Difference: -0.128 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 172.754 ppm Count: 1 Average Difference: 172.754 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.272 ppm Count: 122 Average Difference: 2.838 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 4.444 ppm Count: 115 Average Difference: 1.073 +/- 4.332 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 116 Average Difference: 0.048 +/- 0.607 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 121.518 4.601 RESID 2 (E): HA 4.370 4.370 4.365 0.005 RESID 2 (E): CA 53.440 53.440 56.178 -2.738 RESID 2 (E): CB 29.147 29.147 28.918 0.229 RESID 2 (E): H 8.448 8.448 8.750 -0.302 RESID 3 (S): N 124.530 124.530 121.552 2.978 RESID 3 (S): HA 4.500 4.500 4.416 0.084 RESID 3 (S): CA 54.907 54.907 57.357 -2.450 RESID 3 (S): CB 62.511 62.511 61.967 0.544 RESID 3 (S): H 8.755 8.755 8.482 0.273 RESID 4 (A): N 125.341 125.341 125.910 -0.569 RESID 4 (A): HA 4.216 4.216 3.857 0.359 RESID 4 (A): CA 52.858 52.858 54.764 -1.906 RESID 4 (A): CB 15.389 15.389 17.031 -1.642 RESID 4 (A): H 8.961 8.961 8.605 0.356 RESID 5 (A): N 121.896 121.896 123.460 -1.564 RESID 5 (A): HA 4.375 4.375 4.180 0.195 RESID 5 (A): CA 52.565 52.565 55.432 -2.867 RESID 5 (A): CB 15.974 15.974 18.560 -2.586 RESID 5 (A): H 8.659 8.659 8.226 0.433 RESID 6 (A): N 123.734 123.734 120.137 3.597 RESID 6 (A): HA 4.216 4.216 4.128 0.088 RESID 6 (A): CA 52.272 52.272 55.201 -2.929 RESID 6 (A): CB 15.389 15.389 18.096 -2.707 RESID 6 (A): H 8.009 8.009 8.584 -0.575 RESID 7 (K): N 123.118 123.118 119.971 3.147 RESID 7 (K): HA 4.025 4.025 4.059 -0.034 RESID 7 (K): CA 57.834 57.834 58.778 -0.944 RESID 7 (K): CB 29.732 29.732 32.423 -2.691 RESID 7 (K): H 8.737 8.737 7.584 1.153 RESID 8 (F): N 120.604 120.604 120.200 0.404 RESID 8 (F): HA 4.388 4.388 4.031 0.357 RESID 8 (F): CA 59.298 59.298 60.795 -1.497 RESID 8 (F): CB 36.465 36.465 38.630 -2.165 RESID 8 (F): H 8.058 8.058 8.676 -0.618 RESID 9 (E): N 119.978 119.978 119.915 0.063 RESID 9 (E): HA 3.742 3.742 3.173 0.569 RESID 9 (E): CA 58.127 58.127 59.055 -0.928 RESID 9 (E): CB 35.001 35.001 29.300 5.701 RESID 9 (E): H 7.922 7.922 8.463 -0.540 RESID 10 (R): N 120.914 120.914 114.569 6.345 RESID 10 (R): HA 4.197 4.197 4.037 0.160 RESID 10 (R): CA 56.663 56.663 56.939 -0.276 RESID 10 (R): CB 27.683 27.683 29.493 -1.810 RESID 10 (R): H 8.323 8.323 8.041 0.282 RESID 11 (Q): N 112.201 112.201 114.389 -2.188 RESID 11 (Q): HA 3.787 3.787 4.304 -0.517 RESID 11 (Q): CA 55.492 55.492 56.312 -0.820 RESID 11 (Q): CB 26.805 26.805 28.910 -2.105 RESID 11 (Q): H 8.425 8.425 7.564 0.861 RESID 12 (H): N 106.607 106.607 116.605 -9.998 RESID 12 (H): HA 4.943 4.943 4.569 0.374 RESID 12 (H): CA 52.272 52.272 56.298 -4.026 RESID 12 (H): CB 27.680 27.680 33.023 -5.343 RESID 12 (H): H 7.708 7.708 8.199 -0.491 RESID 13 (M): N 117.217 117.217 121.527 -4.310 RESID 13 (M): HA 5.460 5.460 4.409 1.051 RESID 13 (M): CA 50.516 50.516 54.160 -3.644 RESID 13 (M): CB 27.098 27.098 31.193 -4.095 RESID 13 (M): H 8.037 8.037 7.922 0.115 RESID 14 (D): N 123.910 123.910 128.399 -4.489 RESID 14 (D): HA 5.024 5.024 4.644 0.380 RESID 14 (D): CA 51.101 51.101 51.818 -0.716 RESID 14 (D): CB 37.636 37.636 40.865 -3.229 RESID 14 (D): H 8.805 8.805 8.552 0.253 RESID 15 (S): N 121.832 121.832 119.007 2.825 RESID 15 (S): HA 4.202 4.202 4.365 -0.163 RESID 15 (S): CA 58.127 58.127 58.057 0.070 RESID 15 (S): CB 61.347 61.347 62.022 -0.675 RESID 15 (S): H 8.943 8.943 7.940 1.003 RESID 16 (G): N 111.703 111.703 110.272 1.431 RESID 16 (G): CA 42.905 42.905 43.746 -0.841 RESID 16 (G): H 8.586 8.586 7.489 1.097 RESID 17 (N): N 119.334 119.334 116.553 2.781 RESID 17 (N): HA 4.660 4.660 4.588 0.072 RESID 17 (N): CA 50.223 50.223 53.466 -3.243 RESID 17 (N): CB 37.346 37.346 39.710 -2.364 RESID 17 (N): H 7.983 7.983 8.438 -0.455 RESID 18 (S): N 117.557 117.557 116.815 0.742 RESID 18 (S): HA 4.187 4.187 4.671 -0.484 RESID 18 (S): CA 53.443 53.443 55.316 -1.873 RESID 18 (S): CB 60.468 60.468 64.025 -3.557 RESID 18 (S): H 8.291 8.291 8.639 -0.348 RESID 19 (P): HA 4.204 4.204 4.482 -0.278 RESID 19 (P): CA 60.468 60.468 63.864 -3.396 RESID 19 (P): CB 29.147 29.147 32.372 -3.225 RESID 20 (S): N 115.589 115.589 112.362 3.227 RESID 20 (S): HA 4.370 4.370 4.613 -0.243 RESID 20 (S): CA 54.907 54.907 58.128 -3.221 RESID 20 (S): CB 61.347 61.347 63.197 -1.850 RESID 20 (S): H 8.118 8.118 8.457 -0.339 RESID 21 (S): N 118.787 118.787 117.976 0.811 RESID 21 (S): HA 4.398 4.398 4.559 -0.161 RESID 21 (S): CA 56.370 56.370 56.952 -0.582 RESID 21 (S): CB 61.639 61.639 63.409 -1.770 RESID 21 (S): H 8.406 8.406 7.883 0.523 RESID 22 (S): N 116.967 116.967 114.048 2.919 RESID 22 (S): HA 4.579 4.579 4.377 0.202 RESID 22 (S): CA 56.076 56.076 58.291 -2.215 RESID 22 (S): CB 61.054 61.054 63.136 -2.082 RESID 22 (S): H 8.278 8.278 7.914 0.364 RESID 23 (S): N 119.166 119.166 121.755 -2.589 RESID 23 (S): HA 4.520 4.520 4.146 0.374 RESID 23 (S): CA 57.956 57.956 61.099 -3.143 RESID 23 (S): CB 61.639 61.639 62.412 -0.773 RESID 23 (S): H 8.376 8.376 8.541 -0.165 RESID 24 (N): N 120.511 120.511 120.417 0.094 RESID 24 (N): HA 4.940 4.940 4.379 0.561 RESID 24 (N): CA 50.516 50.516 56.266 -5.750 RESID 24 (N): CB 36.758 36.758 37.965 -1.207 RESID 24 (N): H 8.483 8.483 8.315 0.168 RESID 25 (Y): N 121.549 121.549 119.796 1.753 RESID 25 (Y): HA 3.941 3.941 4.294 -0.353 RESID 25 (Y): CA 59.883 59.883 59.789 0.093 RESID 25 (Y): CB 36.465 36.465 37.224 -0.759 RESID 25 (Y): H 7.765 7.765 7.607 0.158 RESID 26 (C): N 115.301 115.301 118.677 -3.376 RESID 26 (C): HA 3.784 3.784 3.754 0.030 RESID 26 (C): CA 59.005 59.005 63.093 -4.088 RESID 26 (C): CB 37.636 37.636 25.599 12.037 RESID 26 (C): H 7.800 7.800 8.606 -0.806 RESID 27 (N): N 120.386 120.386 117.721 2.665 RESID 27 (N): HA 4.376 4.376 4.353 0.023 RESID 27 (N): CA 53.736 53.736 56.767 -3.031 RESID 27 (N): CB 34.416 34.416 38.328 -3.912 RESID 27 (N): H 7.774 7.774 8.253 -0.479 RESID 28 (L): N 120.114 120.114 122.258 -2.144 RESID 28 (L): HA 4.085 4.085 4.022 0.063 RESID 28 (L): CA 55.199 55.199 58.415 -3.216 RESID 28 (L): CB 39.978 39.978 41.368 -1.390 RESID 28 (L): H 7.434 7.434 8.665 -1.231 RESID 29 (M): N 118.101 118.101 118.183 -0.082 RESID 29 (M): HA 4.189 4.189 3.882 0.307 RESID 29 (M): CA 53.443 53.443 59.372 -5.929 RESID 29 (M): CB 28.269 28.269 32.571 -4.302 RESID 29 (M): H 8.474 8.474 8.638 -0.164 RESID 30 (M): N 116.980 116.980 117.862 -0.882 RESID 30 (M): HA 4.308 4.308 4.051 0.257 RESID 30 (M): CA 54.614 54.614 58.937 -4.323 RESID 30 (M): CB 27.098 27.098 31.462 -4.364 RESID 30 (M): H 8.672 8.672 7.948 0.724 RESID 31 (C): N 116.217 116.217 119.911 -3.694 RESID 31 (C): HA 4.713 4.713 4.086 0.627 RESID 31 (C): CA 55.786 55.786 62.681 -6.895 RESID 31 (C): CB 39.392 39.392 27.770 11.621 RESID 31 (C): H 6.592 6.592 8.612 -2.020 RESID 32 (C): N 124.056 124.056 118.124 5.932 RESID 32 (C): HA 4.410 4.410 4.017 0.393 RESID 32 (C): CA 56.078 56.078 62.027 -5.949 RESID 32 (C): CB 37.343 37.343 27.888 9.455 RESID 32 (C): H 9.448 9.448 8.423 1.025 RESID 33 (R): N 116.829 116.829 119.165 -2.336 RESID 33 (R): HA 4.467 4.467 4.338 0.129 RESID 33 (R): CA 50.809 50.809 57.517 -6.708 RESID 33 (R): CB 26.220 26.220 31.000 -4.780 RESID 33 (R): H 8.099 8.099 8.186 -0.087 RESID 34 (K): N 111.068 111.068 114.837 -3.769 RESID 34 (K): HA 4.360 4.360 4.338 0.022 RESID 34 (K): CA 54.321 54.321 57.046 -2.725 RESID 34 (K): CB 25.634 25.634 32.553 -6.919 RESID 34 (K): H 7.690 7.690 8.572 -0.882 RESID 35 (M): N 116.639 116.639 119.150 -2.511 RESID 35 (M): HA 4.749 4.749 4.133 0.616 RESID 35 (M): CA 53.443 53.443 59.567 -6.124 RESID 35 (M): CB 30.903 30.903 31.965 -1.062 RESID 35 (M): H 8.195 8.195 8.693 -0.498 RESID 36 (T): N 107.641 107.641 110.366 -2.725 RESID 36 (T): HA 5.292 5.292 4.162 1.130 RESID 36 (T): CA 58.127 58.127 65.332 -7.205 RESID 36 (T): CB 66.030 66.030 68.076 -2.046 RESID 36 (T): H 7.562 7.562 8.192 -0.630 RESID 37 (Q): N 121.079 121.079 120.090 0.989 RESID 37 (Q): HA 4.554 4.554 4.138 0.416 RESID 37 (Q): CA 52.858 52.858 58.485 -5.627 RESID 37 (Q): CB 26.220 26.220 29.120 -2.900 RESID 37 (Q): H 7.334 7.334 8.220 -0.886 RESID 38 (G): N 118.390 118.390 104.426 13.964 RESID 38 (G): CA 43.783 43.783 45.082 -1.299 RESID 38 (G): H 8.345 8.345 8.239 0.106 RESID 39 (K): N 116.961 116.961 119.120 -2.159 RESID 39 (K): HA 3.555 3.555 3.882 -0.327 RESID 39 (K): CA 52.272 52.272 54.933 -2.661 RESID 39 (K): CB 31.196 31.196 33.301 -2.105 RESID 39 (K): H 7.222 7.222 8.275 -1.053 RESID 40 (C): N 119.480 119.480 119.118 0.362 RESID 40 (C): HA 4.787 4.787 4.767 0.020 RESID 40 (C): CA 50.809 50.809 57.078 -6.269 RESID 40 (C): CB 34.101 34.101 28.442 5.659 RESID 40 (C): H 8.891 8.891 8.677 0.214 RESID 41 (K): N 130.320 130.320 123.066 7.254 RESID 41 (K): HA 4.550 4.550 4.795 -0.245 RESID 41 (K): CA 53.443 53.443 52.860 0.583 RESID 41 (K): CB 31.489 31.489 33.274 -1.785 RESID 41 (K): H 7.902 7.902 8.554 -0.652 RESID 42 (P): HA 4.600 4.600 4.297 0.303 RESID 42 (P): CA 63.981 63.981 64.279 -0.298 RESID 42 (P): CB 29.732 29.732 32.254 -2.522 RESID 43 (V): N 111.738 111.738 111.629 0.109 RESID 43 (V): HA 5.302 5.302 5.138 0.164 RESID 43 (V): CA 56.663 56.663 59.560 -2.897 RESID 43 (V): CB 32.952 32.952 36.324 -3.372 RESID 43 (V): H 6.967 6.967 7.523 -0.556 RESID 44 (N): N 120.558 120.558 119.964 0.594 RESID 44 (N): HA 4.770 4.770 5.029 -0.259 RESID 44 (N): CA 51.687 51.687 53.359 -1.672 RESID 44 (N): CB 41.734 41.734 41.301 0.433 RESID 44 (N): H 8.741 8.741 9.337 -0.596 RESID 45 (T): N 120.658 120.658 123.691 -3.033 RESID 45 (T): HA 5.142 5.142 4.481 0.661 RESID 45 (T): CA 59.005 59.005 62.797 -3.792 RESID 45 (T): CB 68.079 68.079 68.058 0.021 RESID 45 (T): H 6.938 6.938 8.563 -1.625 RESID 46 (F): N 125.168 125.168 127.688 -2.520 RESID 46 (F): HA 4.916 4.916 4.479 0.437 RESID 46 (F): CA 54.321 54.321 55.080 -0.759 RESID 46 (F): CB 26.692 26.692 38.486 -11.794 RESID 46 (F): H 9.318 9.318 8.789 0.529 RESID 47 (V): N 121.430 121.430 122.784 -1.354 RESID 47 (V): HA 4.212 4.212 4.172 0.040 RESID 47 (V): CA 59.280 59.280 62.479 -3.199 RESID 47 (V): CB 30.025 30.025 31.736 -1.711 RESID 47 (V): H 9.333 9.333 8.731 0.602 RESID 48 (H): N 125.243 125.243 127.264 -2.021 RESID 48 (H): HA 5.314 5.314 5.152 0.162 RESID 48 (H): CA 51.979 51.979 54.878 -2.899 RESID 48 (H): CB 25.634 25.634 30.047 -4.413 RESID 48 (H): H 8.772 8.772 9.138 -0.366 RESID 49 (E): N 117.070 117.070 120.447 -3.377 RESID 49 (E): HA 4.763 4.763 4.519 0.244 RESID 49 (E): CA 51.101 51.101 54.713 -3.612 RESID 49 (E): CB 28.269 28.269 33.301 -5.032 RESID 49 (E): H 6.558 6.558 8.033 -1.475 RESID 50 (S): N 117.468 117.468 116.965 0.503 RESID 50 (S): HA 4.240 4.240 4.492 -0.252 RESID 50 (S): CA 55.199 55.199 58.307 -3.108 RESID 50 (S): CB 61.932 61.932 63.196 -1.264 RESID 50 (S): H 9.589 9.589 8.551 1.038 RESID 51 (L): N 124.046 124.046 129.291 -5.245 RESID 51 (L): HA 4.088 4.088 3.924 0.164 RESID 51 (L): CA 55.785 55.785 58.384 -2.599 RESID 51 (L): CB 38.514 38.514 41.998 -3.484 RESID 51 (L): H 8.783 8.783 8.771 0.012 RESID 52 (A): N 120.494 120.494 118.985 1.509 RESID 52 (A): HA 3.959 3.959 3.952 0.007 RESID 52 (A): CA 52.858 52.858 54.879 -2.021 RESID 52 (A): CB 15.682 15.682 17.775 -2.093 RESID 52 (A): H 8.462 8.462 8.009 0.453 RESID 53 (D): N 120.265 120.265 119.344 0.921 RESID 53 (D): HA 4.372 4.372 4.447 -0.075 RESID 53 (D): CA 54.907 54.907 57.367 -2.460 RESID 53 (D): CB 37.050 37.050 41.043 -3.993 RESID 53 (D): H 7.835 7.835 7.879 -0.044 RESID 54 (V): N 121.771 121.771 120.007 1.764 RESID 54 (V): HA 3.703 3.703 3.682 0.021 RESID 54 (V): CA 64.274 64.274 66.850 -2.576 RESID 54 (V): CB 29.147 29.147 31.406 -2.259 RESID 54 (V): H 7.879 7.879 7.905 -0.026 RESID 55 (K): N 119.973 119.973 119.278 0.695 RESID 55 (K): HA 3.641 3.641 3.979 -0.338 RESID 55 (K): CA 57.839 57.839 59.131 -1.292 RESID 55 (K): CB 29.732 29.732 31.937 -2.205 RESID 55 (K): H 9.000 9.000 7.682 1.318 RESID 56 (A): N 120.213 120.213 124.010 -3.797 RESID 56 (A): HA 4.015 4.015 4.020 -0.005 RESID 56 (A): CA 51.394 51.394 55.026 -3.632 RESID 56 (A): CB 14.803 14.803 18.191 -3.388 RESID 56 (A): H 7.534 7.534 8.140 -0.606 RESID 57 (V): N 121.006 121.006 118.322 2.684 RESID 57 (V): HA 3.203 3.203 3.736 -0.533 RESID 57 (V): CA 63.396 63.396 66.024 -2.628 RESID 57 (V): CB 28.561 28.561 30.827 -2.266 RESID 57 (V): H 7.575 7.575 8.482 -0.907 RESID 58 (C): N 113.037 113.037 116.902 -3.865 RESID 58 (C): HA 3.520 3.520 3.823 -0.303 RESID 58 (C): CA 51.979 51.979 60.272 -8.293 RESID 58 (C): CB 36.465 36.465 25.991 10.474 RESID 58 (C): H 6.809 6.809 7.837 -1.028 RESID 59 (S): N 113.164 113.164 115.634 -2.470 RESID 59 (S): HA 4.569 4.569 4.321 0.248 RESID 59 (S): CA 55.785 55.785 59.169 -3.384 RESID 59 (S): CB 61.054 61.054 62.840 -1.786 RESID 59 (S): H 7.480 7.480 7.941 -0.461 RESID 60 (Q): N 124.351 124.351 121.098 3.253 RESID 60 (Q): HA 4.599 4.599 4.538 0.061 RESID 60 (Q): CA 52.565 52.565 56.229 -3.664 RESID 60 (Q): CB 22.414 22.414 31.033 -8.619 RESID 60 (Q): H 7.702 7.702 7.961 -0.259 RESID 61 (K): N 122.353 122.353 122.204 0.149 RESID 61 (K): HA 4.261 4.261 4.466 -0.205 RESID 61 (K): CA 54.614 54.614 54.915 -0.301 RESID 61 (K): CB 31.489 31.489 32.046 -0.557 RESID 61 (K): H 7.540 7.540 8.565 -1.025 RESID 62 (K): N 129.878 129.878 125.639 4.239 RESID 62 (K): HA 4.050 4.050 3.401 0.649 RESID 62 (K): CA 54.907 54.907 55.957 -1.050 RESID 62 (K): CB 30.318 30.318 31.404 -1.086 RESID 62 (K): H 8.408 8.408 7.847 0.561 RESID 63 (V): N 121.631 121.631 122.982 -1.351 RESID 63 (V): HA 4.516 4.516 4.348 0.168 RESID 63 (V): CA 56.663 56.663 59.136 -2.473 RESID 63 (V): CB 33.538 33.538 33.748 -0.210 RESID 63 (V): H 8.317 8.317 8.357 -0.040 RESID 64 (T): N 116.885 116.885 118.100 -1.215 RESID 64 (T): HA 4.296 4.296 4.253 0.043 RESID 64 (T): CA 60.468 60.468 63.024 -2.556 RESID 64 (T): CB 67.201 67.201 68.291 -1.090 RESID 64 (T): H 7.965 7.965 8.145 -0.180 RESID 65 (C): N 124.789 124.789 124.835 -0.046 RESID 65 (C): HA 4.407 4.407 4.354 0.053 RESID 65 (C): CA 51.101 51.101 57.880 -6.779 RESID 65 (C): CB 36.465 36.465 28.413 8.052 RESID 65 (C): H 8.790 8.790 8.430 0.360 RESID 66 (K): N 128.070 128.070 123.305 4.765 RESID 66 (K): HA 3.993 3.993 4.160 -0.167 RESID 66 (K): CA 56.663 56.663 57.505 -0.842 RESID 66 (K): CB 28.854 28.854 30.571 -1.717 RESID 66 (K): H 10.959 10.959 8.765 2.194 RESID 67 (D): N 117.000 117.000 118.856 -1.856 RESID 67 (D): HA 4.459 4.459 4.565 -0.106 RESID 67 (D): CA 50.809 50.809 55.190 -4.380 RESID 67 (D): CB 37.636 37.636 40.461 -2.825 RESID 67 (D): H 8.021 8.021 8.474 -0.453 RESID 68 (G): N 108.831 108.831 108.574 0.257 RESID 68 (G): CA 42.612 42.612 45.177 -2.565 RESID 68 (G): H 8.029 8.029 8.076 -0.047 RESID 69 (Q): N 120.061 120.061 119.531 0.530 RESID 69 (Q): HA 4.357 4.357 4.160 0.197 RESID 69 (Q): CA 54.264 54.264 57.388 -3.124 RESID 69 (Q): CB 27.683 27.683 29.529 -1.846 RESID 69 (Q): H 8.115 8.115 9.002 -0.887 RESID 70 (T): N 112.531 112.531 113.809 -1.278 RESID 70 (T): HA 4.475 4.475 4.489 -0.014 RESID 70 (T): CA 58.712 58.712 60.216 -1.504 RESID 70 (T): CB 67.201 67.201 70.046 -2.845 RESID 70 (T): H 8.553 8.553 7.887 0.666 RESID 71 (N): N 119.619 119.619 123.643 -4.024 RESID 71 (N): HA 4.847 4.847 4.710 0.137 RESID 71 (N): CA 50.516 50.516 51.829 -1.313 RESID 71 (N): CB 35.587 35.587 36.444 -0.857 RESID 71 (N): H 8.219 8.219 8.705 -0.486 RESID 72 (C): N 118.100 118.100 117.339 0.761 RESID 72 (C): HA 5.424 5.424 5.310 0.114 RESID 72 (C): CA 56.956 56.956 56.987 -0.031 RESID 72 (C): CB 43.198 43.198 28.393 14.805 RESID 72 (C): H 7.477 7.477 7.838 -0.361 RESID 73 (Y): N 119.843 119.843 119.838 0.005 RESID 73 (Y): HA 5.121 5.121 5.081 0.040 RESID 73 (Y): CA 55.199 55.199 56.851 -1.652 RESID 73 (Y): CB 41.441 41.441 41.935 -0.494 RESID 73 (Y): H 8.983 8.983 9.364 -0.381 RESID 74 (Q): N 123.174 123.174 124.003 -0.829 RESID 74 (Q): HA 5.408 5.408 4.882 0.526 RESID 74 (Q): CA 49.930 49.930 54.414 -4.484 RESID 74 (Q): H 9.477 9.477 8.883 0.594 RESID 75 (S): N 122.742 122.742 123.943 -1.201 RESID 75 (S): HA 4.679 4.679 4.503 0.176 RESID 75 (S): CA 55.764 55.764 58.955 -3.191 RESID 75 (S): CB 62.424 62.424 64.154 -1.730 RESID 75 (S): H 9.286 9.286 8.979 0.307 RESID 76 (K): N 127.293 127.293 122.607 4.686 RESID 76 (K): HA 4.202 4.202 4.078 0.124 RESID 76 (K): CA 56.370 56.370 59.010 -2.640 RESID 76 (K): CB 30.318 30.318 32.520 -2.203 RESID 76 (K): H 8.938 8.938 8.870 0.068 RESID 77 (S): N 114.297 114.297 113.469 0.828 RESID 77 (S): HA 4.888 4.888 4.566 0.322 RESID 77 (S): CA 53.736 53.736 57.359 -3.623 RESID 77 (S): CB 62.810 62.810 64.334 -1.524 RESID 77 (S): H 8.592 8.592 8.046 0.546 RESID 78 (T): N 113.859 113.859 112.743 1.116 RESID 78 (T): HA 3.254 3.254 4.204 -0.950 RESID 78 (T): CA 59.883 59.883 62.391 -2.508 RESID 78 (T): CB 66.908 66.908 69.143 -2.235 RESID 78 (T): H 8.134 8.134 8.213 -0.079 RESID 79 (M): N 121.299 121.299 121.277 0.022 RESID 79 (M): HA 4.643 4.643 4.767 -0.124 RESID 79 (M): CA 52.858 52.858 53.889 -1.031 RESID 79 (M): CB 34.416 34.416 37.313 -2.897 RESID 79 (M): H 8.508 8.508 8.937 -0.429 RESID 80 (R): N 122.767 122.767 123.725 -0.958 RESID 80 (R): HA 4.376 4.376 4.437 -0.061 RESID 80 (R): CA 54.907 54.907 57.254 -2.346 RESID 80 (R): CB 27.391 27.391 29.538 -2.147 RESID 80 (R): H 9.508 9.508 8.887 0.621 RESID 81 (I): N 120.594 120.594 122.263 -1.669 RESID 81 (I): HA 5.284 5.284 5.323 -0.039 RESID 81 (I): CA 56.663 56.663 58.578 -1.915 RESID 81 (I): CB 39.978 39.978 40.419 -0.441 RESID 81 (I): H 8.645 8.645 9.265 -0.620 RESID 82 (T): N 119.200 119.200 120.036 -0.836 RESID 82 (T): HA 5.020 5.020 4.554 0.466 RESID 82 (T): CA 60.176 60.176 60.541 -0.365 RESID 82 (T): CB 68.372 68.372 67.431 0.941 RESID 82 (T): H 9.256 9.256 9.076 0.180 RESID 83 (D): N 127.841 127.841 127.047 0.794 RESID 83 (D): HA 5.029 5.029 4.547 0.482 RESID 83 (D): CA 51.101 51.101 54.654 -3.553 RESID 83 (D): CB 40.563 40.563 41.291 -0.728 RESID 83 (D): H 9.241 9.241 8.701 0.540 RESID 84 (C): N 122.123 122.123 127.306 -5.183 RESID 84 (C): HA 5.940 5.940 4.651 1.290 RESID 84 (C): CA 49.345 49.345 57.533 -8.188 RESID 84 (C): CB 36.465 36.465 27.293 9.172 RESID 84 (C): H 8.808 8.808 8.683 0.125 RESID 85 (R): N 122.200 122.200 127.930 -5.730 RESID 85 (R): HA 5.412 5.412 5.239 0.173 RESID 85 (R): CA 52.272 52.272 54.563 -2.291 RESID 85 (R): CB 30.903 30.903 35.105 -4.202 RESID 85 (R): H 8.204 8.204 9.169 -0.965 RESID 86 (E): N 128.674 128.674 126.468 2.206 RESID 86 (E): HA 4.288 4.288 4.696 -0.408 RESID 86 (E): CA 55.199 55.199 56.494 -1.295 RESID 86 (E): CB 29.732 29.732 30.569 -0.837 RESID 86 (E): H 8.762 8.762 8.522 0.240 RESID 87 (T): N 115.660 115.660 116.210 -0.550 RESID 87 (T): HA 4.507 4.507 4.334 0.173 RESID 87 (T): CA 58.127 58.127 61.487 -3.360 RESID 87 (T): CB 68.665 68.665 69.553 -0.888 RESID 87 (T): H 8.118 8.118 8.937 -0.819 RESID 88 (G): N 107.768 107.768 108.424 -0.656 RESID 88 (G): CA 43.490 43.490 45.080 -1.590 RESID 88 (G): H 8.774 8.774 8.673 0.101 RESID 89 (S): N 112.931 112.931 114.241 -1.310 RESID 89 (S): HA 4.503 4.503 4.442 0.061 RESID 89 (S): CA 55.199 55.199 57.853 -2.654 RESID 89 (S): CB 61.054 61.054 64.095 -3.041 RESID 89 (S): H 7.597 7.597 8.300 -0.703 RESID 90 (S): N 118.245 118.245 118.779 -0.534 RESID 90 (S): HA 3.943 3.943 4.399 -0.456 RESID 90 (S): CA 56.370 56.370 58.727 -2.357 RESID 90 (S): CB 60.468 60.468 63.855 -3.388 RESID 90 (S): H 6.989 6.989 7.576 -0.587 RESID 91 (K): N 129.777 129.777 124.900 4.877 RESID 91 (K): HA 4.431 4.431 4.497 -0.066 RESID 91 (K): CA 53.443 53.443 55.733 -2.290 RESID 91 (K): CB 31.489 31.489 33.639 -2.150 RESID 91 (K): H 7.527 7.527 8.786 -1.259 RESID 92 (Y): N 131.912 131.912 124.455 7.457 RESID 92 (Y): HA 3.718 3.718 4.357 -0.639 RESID 92 (Y): CA 56.078 56.078 57.523 -1.445 RESID 92 (Y): CB 35.880 35.880 38.537 -2.657 RESID 92 (Y): H 9.290 9.290 8.508 0.782 RESID 93 (P): HA 3.028 3.028 3.442 -0.414 RESID 93 (P): CA 61.347 61.347 63.153 -1.806 RESID 93 (P): CB 31.196 31.196 32.452 -1.256 RESID 94 (N): N 130.934 130.934 119.994 10.940 RESID 94 (N): HA 4.943 4.943 4.660 0.283 RESID 94 (N): CA 49.630 49.630 53.341 -3.711 RESID 94 (N): CB 35.001 35.001 37.962 -2.961 RESID 94 (N): H 8.823 8.823 8.277 0.546 RESID 95 (C): N 122.402 122.402 119.697 2.705 RESID 95 (C): HA 4.840 4.840 4.453 0.387 RESID 95 (C): CA 50.516 50.516 59.375 -8.859 RESID 95 (C): CB 35.880 35.880 27.423 8.457 RESID 95 (C): H 7.687 7.687 8.362 -0.675 RESID 96 (A): N 129.346 129.346 129.865 -0.519 RESID 96 (A): HA 4.746 4.746 4.588 0.158 RESID 96 (A): CA 49.052 49.052 51.161 -2.109 RESID 96 (A): CB 19.194 19.194 18.337 0.857 RESID 96 (A): H 8.634 8.634 8.564 0.070 RESID 97 (Y): N 118.353 118.353 122.261 -3.908 RESID 97 (Y): HA 4.904 4.904 5.179 -0.275 RESID 97 (Y): CA 55.785 55.785 58.359 -2.574 RESID 97 (Y): CB 41.441 41.441 40.659 0.782 RESID 97 (Y): H 9.368 9.368 7.943 1.425 RESID 98 (K): N 125.559 125.559 121.181 4.378 RESID 98 (K): HA 4.743 4.743 4.647 0.096 RESID 98 (K): CA 52.565 52.565 54.772 -2.207 RESID 98 (K): CB 31.489 31.489 35.486 -3.998 RESID 98 (K): H 9.427 9.427 9.274 0.153 RESID 99 (T): N 126.667 126.667 121.917 4.750 RESID 99 (T): HA 5.243 5.243 4.757 0.486 RESID 99 (T): CA 60.176 60.176 61.777 -1.601 RESID 99 (T): CB 68.665 68.665 69.889 -1.224 RESID 99 (T): H 9.055 9.055 8.396 0.659 RESID 100 (T): N 124.517 124.517 122.586 1.931 RESID 100 (T): HA 4.637 4.637 4.442 0.195 RESID 100 (T): CA 59.883 59.883 61.217 -1.334 RESID 100 (T): CB 68.372 68.372 69.685 -1.313 RESID 100 (T): H 8.855 8.855 8.608 0.247 RESID 101 (Q): N 128.586 128.586 129.059 -0.473 RESID 101 (Q): HA 5.180 5.180 4.495 0.685 RESID 101 (Q): CA 53.150 53.150 56.164 -3.014 RESID 101 (Q): CB 27.098 27.098 28.451 -1.353 RESID 101 (Q): H 8.823 8.823 8.706 0.117 RESID 102 (V): N 121.495 121.495 122.560 -1.065 RESID 102 (V): HA 4.639 4.639 4.653 -0.014 RESID 102 (V): CA 57.834 57.834 59.480 -1.645 RESID 102 (V): CB 34.123 34.123 35.291 -1.168 RESID 102 (V): H 8.643 8.643 8.981 -0.338 RESID 103 (E): N 122.031 122.031 119.378 2.653 RESID 103 (E): HA 5.400 5.400 5.239 0.161 RESID 103 (E): CA 52.565 52.565 54.216 -1.651 RESID 103 (E): CB 28.269 28.269 29.627 -1.358 RESID 103 (E): H 8.068 8.068 8.450 -0.382 RESID 104 (K): N 122.283 122.283 122.835 -0.552 RESID 104 (K): HA 4.795 4.795 4.626 0.169 RESID 104 (K): CA 51.979 51.979 53.994 -2.015 RESID 104 (K): CB 37.050 37.050 36.504 0.546 RESID 104 (K): H 8.336 8.336 8.175 0.161 RESID 105 (H): N 119.366 119.366 118.966 0.400 RESID 105 (H): HA 4.407 4.407 4.826 -0.419 RESID 105 (H): CA 54.321 54.321 57.444 -3.123 RESID 105 (H): CB 25.341 25.341 29.737 -4.396 RESID 105 (H): H 9.202 9.202 8.498 0.704 RESID 106 (I): N 114.175 114.175 118.149 -3.974 RESID 106 (I): HA 4.997 4.997 4.506 0.491 RESID 106 (I): CA 57.541 57.541 61.055 -3.514 RESID 106 (I): CB 38.807 38.807 38.773 0.034 RESID 106 (I): H 8.447 8.447 8.978 -0.531 RESID 107 (I): N 122.400 122.400 126.500 -4.100 RESID 107 (I): HA 5.296 5.296 5.120 0.176 RESID 107 (I): CA 57.541 57.541 58.557 -1.016 RESID 107 (I): CB 36.758 36.758 36.829 -0.071 RESID 107 (I): H 8.314 8.314 9.114 -0.800 RESID 108 (V): N 118.187 118.187 123.298 -5.111 RESID 108 (V): HA 4.888 4.888 4.788 0.100 RESID 108 (V): CA 55.199 55.199 59.000 -3.801 RESID 108 (V): CB 32.074 32.074 35.185 -3.111 RESID 108 (V): H 8.907 8.907 9.109 -0.202 RESID 109 (A): N 122.660 122.660 123.648 -0.988 RESID 109 (A): HA 5.296 5.296 4.667 0.629 RESID 109 (A): CA 48.174 48.174 50.118 -1.944 RESID 109 (A): CB 19.194 19.194 19.538 -0.344 RESID 109 (A): H 8.706 8.706 8.700 0.006 RESID 110 (C): N 120.404 120.404 124.178 -3.774 RESID 110 (C): HA 5.680 5.680 4.872 0.808 RESID 110 (C): CA 53.443 53.443 58.166 -4.723 RESID 110 (C): CB 47.003 47.003 28.381 18.622 RESID 110 (C): H 8.797 8.797 8.078 0.719 RESID 111 (G): N 111.123 111.123 111.825 -0.702 RESID 111 (G): CA 42.905 42.905 45.487 -2.582 RESID 111 (G): H 9.107 9.107 8.763 0.344 RESID 112 (G): N 107.554 107.554 107.341 0.213 RESID 112 (G): CA 40.856 40.856 45.152 -4.296 RESID 112 (G): H 8.206 8.206 8.269 -0.063 RESID 113 (K): N 118.578 118.578 120.574 -1.996 RESID 113 (K): HA 4.384 4.384 4.076 0.308 RESID 113 (K): CA 51.100 51.100 55.943 -4.843 RESID 113 (K): CB 32.367 32.367 31.844 0.523 RESID 113 (K): H 7.774 7.774 8.101 -0.327 RESID 114 (P): HA 4.615 4.615 4.370 0.245 RESID 114 (P): C 3.597 3.597 176.528 -172.931 RESID 114 (P): CA 60.448 60.448 62.176 -1.728 RESID 114 (P): CB 31.781 31.781 32.568 -0.787 RESID 115 (S): N 116.201 116.201 116.334 -0.133 RESID 115 (S): HA 3.954 3.954 4.244 -0.290 RESID 115 (S): CA 56.078 56.078 58.973 -2.895 RESID 115 (S): CB 60.761 60.761 62.983 -2.222 RESID 115 (S): H 8.201 8.201 8.307 -0.106 RESID 116 (V): N 120.540 120.540 121.128 -0.588 RESID 116 (V): HA 4.858 4.858 4.723 0.135 RESID 116 (V): CA 56.078 56.078 57.853 -1.775 RESID 116 (V): CB 31.196 31.196 33.898 -2.702 RESID 116 (V): H 8.511 8.511 8.811 -0.300 RESID 117 (P): HA 4.508 4.508 4.877 -0.369 RESID 117 (P): CA 60.468 60.468 62.724 -2.256 RESID 117 (P): CB 27.391 27.391 32.129 -4.738 RESID 118 (V): N 111.972 111.972 115.596 -3.624 RESID 118 (V): HA 4.532 4.532 4.327 0.205 RESID 118 (V): CA 58.419 58.419 61.634 -3.215 RESID 118 (V): CB 31.781 31.781 33.145 -1.364 RESID 118 (V): H 8.927 8.927 8.740 0.187 RESID 119 (H): N 121.264 121.264 116.813 4.451 RESID 119 (H): HA 5.324 5.324 3.554 1.770 RESID 119 (H): CA 53.443 53.443 54.525 -1.082 RESID 119 (H): CB 30.025 30.025 33.718 -3.693 RESID 119 (H): H 7.616 7.616 7.167 0.450 RESID 120 (F): HA 4.283 4.283 4.567 -0.284 RESID 120 (F): CA 55.785 55.785 57.136 -1.351 RESID 120 (F): CB 36.172 36.172 40.395 -4.223 RESID 121 (D): N 131.399 131.399 125.761 5.638 RESID 121 (D): HA 4.668 4.668 4.579 0.089 RESID 121 (D): CA 54.614 54.614 54.416 0.198 RESID 121 (D): CB 44.076 44.076 44.026 0.050 RESID 121 (D): H 8.644 8.644 8.449 0.195 RESID 122 (A): N 116.961 116.961 118.368 -1.407 RESID 122 (A): HA 4.491 4.491 4.025 0.466 RESID 122 (A): CA 49.345 49.345 51.646 -2.301 RESID 122 (A): CB 19.194 19.194 20.828 -1.634 RESID 122 (A): H 7.419 7.419 7.290 0.129 RESID 123 (S): N 112.579 112.579 115.388 -2.809 RESID 123 (S): HA 5.325 5.325 5.568 -0.243 RESID 123 (S): CA 54.321 54.321 57.502 -3.181 RESID 123 (S): CB 63.981 63.981 66.312 -2.331 RESID 123 (S): H 8.092 8.092 8.425 -0.333 N HA C CA CB H RESID 3 (S): 2.978 0.084 ----- -2.450 0.544 0.273 RESID 4 (A): -0.569 0.359 ----- -1.906 -1.642 0.356 RESID 5 (A): -1.564 0.195 ----- -2.867 -2.586 0.433 RESID 6 (A): 3.597 0.088 ----- -2.929 -2.707 -0.575 RESID 7 (K): 3.147 -0.034 ----- -0.944 -2.691 1.153 RESID 8 (F): 0.404 0.357 ----- -1.497 -2.165 -0.618 RESID 9 (E): 0.063 0.569 ----- -0.928 5.701 -0.540 RESID 10 (R): 6.345 0.160 ----- -0.276 -1.810 0.282 RESID 11 (Q): -2.188 -0.517 ----- -0.820 -2.105 0.861 RESID 12 (H): -9.998 0.374 ----- -4.026 -5.343 -0.491 RESID 13 (M): -4.310 1.051 ----- -3.644 -4.095 0.115 RESID 14 (D): -4.489 0.380 ----- -0.716 -3.229 0.253 RESID 15 (S): 2.825 -0.163 ----- 0.070 -0.675 1.003 RESID 16 (G): 1.431 ----- ----- -0.841 ----- 1.097 RESID 17 (N): 2.781 0.072 ----- -3.243 -2.364 -0.455 RESID 18 (S): 0.742 -0.484 ----- -1.873 -3.557 -0.348 RESID 19 (P): ----- -0.278 ----- -3.396 -3.225 ----- RESID 20 (S): 3.227 -0.243 ----- -3.221 -1.850 -0.339 RESID 21 (S): 0.811 -0.161 ----- -0.582 -1.770 0.523 RESID 22 (S): 2.919 0.202 ----- -2.215 -2.082 0.364 RESID 23 (S): -2.589 0.374 ----- -3.143 -0.773 -0.165 RESID 24 (N): 0.094 0.561 ----- -5.750 -1.207 0.168 RESID 25 (Y): 1.753 -0.353 ----- 0.093 -0.759 0.158 RESID 26 (C): -3.376 0.030 ----- -4.088 12.037 -0.806 RESID 27 (N): 2.665 0.023 ----- -3.031 -3.912 -0.479 RESID 28 (L): -2.144 0.063 ----- -3.216 -1.390 -1.231 RESID 29 (M): -0.082 0.307 ----- -5.929 -4.302 -0.164 RESID 30 (M): -0.882 0.257 ----- -4.323 -4.364 0.724 RESID 31 (C): -3.694 0.627 ----- -6.895 11.621 -2.020 RESID 32 (C): 5.932 0.393 ----- -5.949 9.455 1.025 RESID 33 (R): -2.336 0.129 ----- -6.708 -4.780 -0.087 RESID 34 (K): -3.769 0.022 ----- -2.725 -6.919 -0.882 RESID 35 (M): -2.511 0.616 ----- -6.124 -1.062 -0.498 RESID 36 (T): -2.725 1.130 ----- -7.205 -2.046 -0.630 RESID 37 (Q): 0.989 0.416 ----- -5.627 -2.900 -0.886 RESID 38 (G): 13.964 ----- ----- -1.299 ----- 0.106 RESID 39 (K): -2.159 -0.327 ----- -2.661 -2.105 -1.053 RESID 40 (C): 0.362 0.020 ----- -6.269 5.659 0.214 RESID 41 (K): 7.254 -0.245 ----- 0.583 -1.785 -0.652 RESID 42 (P): ----- 0.303 ----- -0.298 -2.522 ----- RESID 43 (V): 0.109 0.164 ----- -2.897 -3.372 -0.556 RESID 44 (N): 0.594 -0.259 ----- -1.672 0.433 -0.596 RESID 45 (T): -3.033 0.661 ----- -3.792 0.021 -1.625 RESID 46 (F): -2.520 0.437 ----- -0.759 -11.794 0.529 RESID 47 (V): -1.354 0.040 ----- -3.199 -1.711 0.602 RESID 48 (H): -2.021 0.162 ----- -2.899 -4.413 -0.366 RESID 49 (E): -3.377 0.244 ----- -3.612 -5.032 -1.475 RESID 50 (S): 0.503 -0.252 ----- -3.108 -1.264 1.038 RESID 51 (L): -5.245 0.164 ----- -2.599 -3.484 0.012 RESID 52 (A): 1.509 0.007 ----- -2.021 -2.093 0.453 RESID 53 (D): 0.921 -0.075 ----- -2.460 -3.993 -0.044 RESID 54 (V): 1.764 0.021 ----- -2.576 -2.259 -0.026 RESID 55 (K): 0.695 -0.338 ----- -1.292 -2.205 1.318 RESID 56 (A): -3.797 -0.005 ----- -3.632 -3.388 -0.606 RESID 57 (V): 2.684 -0.533 ----- -2.628 -2.266 -0.907 RESID 58 (C): -3.865 -0.303 ----- -8.293 10.474 -1.028 RESID 59 (S): -2.470 0.248 ----- -3.384 -1.786 -0.461 RESID 60 (Q): 3.253 0.061 ----- -3.664 -8.619 -0.259 RESID 61 (K): 0.149 -0.205 ----- -0.301 -0.557 -1.025 RESID 62 (K): 4.239 0.649 ----- -1.050 -1.086 0.561 RESID 63 (V): -1.351 0.168 ----- -2.473 -0.210 -0.040 RESID 64 (T): -1.215 0.043 ----- -2.556 -1.090 -0.180 RESID 65 (C): -0.046 0.053 ----- -6.779 8.052 0.360 RESID 66 (K): 4.765 -0.167 ----- -0.842 -1.717 2.194 RESID 67 (D): -1.856 -0.106 ----- -4.380 -2.825 -0.453 RESID 68 (G): 0.257 ----- ----- -2.565 ----- -0.047 RESID 69 (Q): 0.530 0.197 ----- -3.124 -1.846 -0.887 RESID 70 (T): -1.278 -0.014 ----- -1.504 -2.845 0.666 RESID 71 (N): -4.024 0.137 ----- -1.313 -0.857 -0.486 RESID 72 (C): 0.761 0.114 ----- -0.031 14.805 -0.361 RESID 73 (Y): 0.005 0.040 ----- -1.652 -0.494 -0.381 RESID 74 (Q): -0.829 0.526 ----- -4.484 ----- 0.594 RESID 75 (S): -1.201 0.176 ----- -3.191 -1.730 0.307 RESID 76 (K): 4.686 0.124 ----- -2.640 -2.203 0.068 RESID 77 (S): 0.828 0.322 ----- -3.623 -1.524 0.546 RESID 78 (T): 1.116 -0.950 ----- -2.508 -2.235 -0.079 RESID 79 (M): 0.022 -0.124 ----- -1.031 -2.897 -0.429 RESID 80 (R): -0.958 -0.061 ----- -2.346 -2.147 0.621 RESID 81 (I): -1.669 -0.039 ----- -1.915 -0.441 -0.620 RESID 82 (T): -0.836 0.466 ----- -0.365 0.941 0.180 RESID 83 (D): 0.794 0.482 ----- -3.553 -0.728 0.540 RESID 84 (C): -5.183 1.290 ----- -8.188 9.172 0.125 RESID 85 (R): -5.730 0.173 ----- -2.291 -4.202 -0.965 RESID 86 (E): 2.206 -0.408 ----- -1.295 -0.837 0.240 RESID 87 (T): -0.550 0.173 ----- -3.360 -0.888 -0.819 RESID 88 (G): -0.656 ----- ----- -1.590 ----- 0.101 RESID 89 (S): -1.310 0.061 ----- -2.654 -3.041 -0.703 RESID 90 (S): -0.534 -0.456 ----- -2.357 -3.388 -0.587 RESID 91 (K): 4.877 -0.066 ----- -2.290 -2.150 -1.259 RESID 92 (Y): 7.457 -0.639 ----- -1.445 -2.657 0.782 RESID 93 (P): ----- -0.414 ----- -1.806 -1.256 ----- RESID 94 (N): 10.940 0.283 ----- -3.711 -2.961 0.546 RESID 95 (C): 2.705 0.387 ----- -8.859 8.457 -0.675 RESID 96 (A): -0.519 0.158 ----- -2.109 0.857 0.070 RESID 97 (Y): -3.908 -0.275 ----- -2.574 0.782 1.425 RESID 98 (K): 4.378 0.096 ----- -2.207 -3.998 0.153 RESID 99 (T): 4.750 0.486 ----- -1.601 -1.224 0.659 RESID 100 (T): 1.931 0.195 ----- -1.334 -1.313 0.247 RESID 101 (Q): -0.473 0.685 ----- -3.014 -1.353 0.117 RESID 102 (V): -1.065 -0.014 ----- -1.645 -1.168 -0.338 RESID 103 (E): 2.653 0.161 ----- -1.651 -1.358 -0.382 RESID 104 (K): -0.552 0.169 ----- -2.015 0.546 0.161 RESID 105 (H): 0.400 -0.419 ----- -3.123 -4.396 0.704 RESID 106 (I): -3.974 0.491 ----- -3.514 0.034 -0.531 RESID 107 (I): -4.100 0.176 ----- -1.016 -0.071 -0.800 RESID 108 (V): -5.111 0.100 ----- -3.801 -3.111 -0.202 RESID 109 (A): -0.988 0.629 ----- -1.944 -0.344 0.006 RESID 110 (C): -3.774 0.808 ----- -4.723 18.622 0.719 RESID 111 (G): -0.702 ----- ----- -2.582 ----- 0.344 RESID 112 (G): 0.213 ----- ----- -4.296 ----- -0.063 RESID 113 (K): -1.996 0.308 ----- -4.843 0.523 -0.327 RESID 114 (P): ----- 0.245 -172.931 -1.728 -0.787 ----- RESID 115 (S): -0.133 -0.290 ----- -2.895 -2.222 -0.106 RESID 116 (V): -0.588 0.135 ----- -1.775 -2.702 -0.300 RESID 117 (P): ----- -0.369 ----- -2.256 -4.738 ----- RESID 118 (V): -3.624 0.205 ----- -3.215 -1.364 0.187 RESID 119 (H): 4.451 1.770 ----- -1.082 -3.693 0.450 RESID 120 (F): ----- -0.284 ----- -1.351 -4.223 ----- RESID 121 (D): 5.638 0.089 ----- 0.198 0.050 0.195 RESID 122 (A): -1.407 0.466 ----- -2.301 -1.634 0.129 RESID 123 (S): -2.809 -0.243 ----- -3.181 -2.331 -0.333 DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 116 Average Difference: -0.083 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 119 Average Difference: -0.121 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 172.931 ppm Count: 1 Average Difference: 172.931 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.314 ppm Count: 122 Average Difference: 2.768 +/- 1.830 ppm DATA CS_STAT_INFO CB RMS: 4.378 ppm Count: 115 Average Difference: 0.993 +/- 4.283 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 116 Average Difference: 0.065 +/- 0.670 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 119.090 7.029 RESID 2 (E): HA 4.370 4.370 4.596 -0.226 RESID 2 (E): CA 53.440 53.440 55.529 -2.089 RESID 2 (E): CB 29.147 29.147 30.619 -1.472 RESID 2 (E): H 8.448 8.448 8.290 0.158 RESID 3 (S): N 124.530 124.530 116.058 8.472 RESID 3 (S): HA 4.500 4.500 4.647 -0.147 RESID 3 (S): CA 54.907 54.907 58.303 -3.396 RESID 3 (S): CB 62.511 62.511 63.289 -0.778 RESID 3 (S): H 8.755 8.755 8.302 0.453 RESID 4 (A): N 125.341 125.341 125.827 -0.486 RESID 4 (A): HA 4.216 4.216 3.933 0.283 RESID 4 (A): CA 52.858 52.858 54.505 -1.647 RESID 4 (A): CB 15.389 15.389 17.225 -1.836 RESID 4 (A): H 8.961 8.961 8.327 0.634 RESID 5 (A): N 121.896 121.896 122.722 -0.826 RESID 5 (A): HA 4.375 4.375 4.264 0.111 RESID 5 (A): CA 52.565 52.565 55.542 -2.977 RESID 5 (A): CB 15.974 15.974 18.728 -2.754 RESID 5 (A): H 8.659 8.659 8.263 0.396 RESID 6 (A): N 123.734 123.734 120.025 3.709 RESID 6 (A): HA 4.216 4.216 4.203 0.013 RESID 6 (A): CA 52.272 52.272 55.121 -2.849 RESID 6 (A): CB 15.389 15.389 18.337 -2.949 RESID 6 (A): H 8.009 8.009 8.468 -0.459 RESID 7 (K): N 123.118 123.118 119.655 3.463 RESID 7 (K): HA 4.025 4.025 4.070 -0.045 RESID 7 (K): CA 57.834 57.834 59.187 -1.353 RESID 7 (K): CB 29.732 29.732 32.652 -2.920 RESID 7 (K): H 8.737 8.737 7.612 1.125 RESID 8 (F): N 120.604 120.604 120.962 -0.358 RESID 8 (F): HA 4.388 4.388 4.083 0.305 RESID 8 (F): CA 59.298 59.298 60.920 -1.622 RESID 8 (F): CB 36.465 36.465 38.553 -2.088 RESID 8 (F): H 8.058 8.058 8.562 -0.504 RESID 9 (E): N 119.978 119.978 119.782 0.196 RESID 9 (E): HA 3.742 3.742 3.391 0.351 RESID 9 (E): CA 58.127 58.127 59.752 -1.625 RESID 9 (E): CB 35.001 35.001 29.257 5.744 RESID 9 (E): H 7.922 7.922 8.490 -0.568 RESID 10 (R): N 120.914 120.914 116.995 3.919 RESID 10 (R): HA 4.197 4.197 4.090 0.107 RESID 10 (R): CA 56.663 56.663 58.054 -1.391 RESID 10 (R): CB 27.683 27.683 30.152 -2.469 RESID 10 (R): H 8.323 8.323 7.942 0.381 RESID 11 (Q): N 112.201 112.201 114.715 -2.514 RESID 11 (Q): HA 3.787 3.787 4.003 -0.216 RESID 11 (Q): CA 55.492 55.492 57.816 -2.324 RESID 11 (Q): CB 26.805 26.805 29.256 -2.451 RESID 11 (Q): H 8.425 8.425 7.885 0.540 RESID 12 (H): N 106.607 106.607 114.660 -8.053 RESID 12 (H): HA 4.943 4.943 4.527 0.416 RESID 12 (H): CA 52.272 52.272 55.947 -3.675 RESID 12 (H): CB 27.680 27.680 32.131 -4.451 RESID 12 (H): H 7.708 7.708 7.965 -0.257 RESID 13 (M): N 117.217 117.217 123.917 -6.700 RESID 13 (M): HA 5.460 5.460 4.318 1.142 RESID 13 (M): CA 50.516 50.516 54.281 -3.764 RESID 13 (M): CB 27.098 27.098 31.935 -4.837 RESID 13 (M): H 8.037 8.037 7.352 0.685 RESID 14 (D): N 123.910 123.910 126.898 -2.988 RESID 14 (D): HA 5.024 5.024 4.618 0.406 RESID 14 (D): CA 51.101 51.101 53.815 -2.714 RESID 14 (D): CB 37.636 37.636 44.472 -6.836 RESID 14 (D): H 8.805 8.805 8.571 0.234 RESID 15 (S): N 121.832 121.832 118.263 3.569 RESID 15 (S): HA 4.202 4.202 3.974 0.228 RESID 15 (S): CA 58.127 58.127 57.266 0.861 RESID 15 (S): CB 61.347 61.347 63.701 -2.354 RESID 15 (S): H 8.943 8.943 8.273 0.670 RESID 16 (G): N 111.703 111.703 111.071 0.632 RESID 16 (G): CA 42.905 42.905 44.951 -2.046 RESID 16 (G): H 8.586 8.586 7.169 1.417 RESID 17 (N): N 119.334 119.334 118.611 0.723 RESID 17 (N): HA 4.660 4.660 5.197 -0.537 RESID 17 (N): CA 50.223 50.223 52.986 -2.763 RESID 17 (N): CB 37.346 37.346 40.516 -3.170 RESID 17 (N): H 7.983 7.983 8.566 -0.584 RESID 18 (S): N 117.557 117.557 120.241 -2.684 RESID 18 (S): HA 4.187 4.187 4.946 -0.759 RESID 18 (S): CA 53.443 53.443 56.676 -3.233 RESID 18 (S): CB 60.468 60.468 64.197 -3.729 RESID 18 (S): H 8.291 8.291 8.566 -0.275 RESID 19 (P): HA 4.204 4.204 4.719 -0.515 RESID 19 (P): CA 60.468 60.468 63.552 -3.084 RESID 19 (P): CB 29.147 29.147 32.255 -3.108 RESID 20 (S): N 115.589 115.589 114.289 1.300 RESID 20 (S): HA 4.370 4.370 4.069 0.301 RESID 20 (S): CA 54.907 54.907 59.071 -4.164 RESID 20 (S): CB 61.347 61.347 62.757 -1.410 RESID 20 (S): H 8.118 8.118 8.660 -0.542 RESID 21 (S): N 118.787 118.787 116.210 2.577 RESID 21 (S): HA 4.398 4.398 4.314 0.084 RESID 21 (S): CA 56.370 56.370 58.910 -2.539 RESID 21 (S): CB 61.639 61.639 63.265 -1.626 RESID 21 (S): H 8.406 8.406 7.628 0.778 RESID 22 (S): N 116.967 116.967 121.166 -4.199 RESID 22 (S): HA 4.579 4.579 4.730 -0.151 RESID 22 (S): CA 56.076 56.076 58.860 -2.784 RESID 22 (S): CB 61.054 61.054 64.513 -3.459 RESID 22 (S): H 8.278 8.278 8.626 -0.348 RESID 23 (S): N 119.166 119.166 119.362 -0.196 RESID 23 (S): HA 4.520 4.520 4.096 0.424 RESID 23 (S): CA 57.956 57.956 61.169 -3.212 RESID 23 (S): CB 61.639 61.639 62.873 -1.234 RESID 23 (S): H 8.376 8.376 8.803 -0.427 RESID 24 (N): N 120.511 120.511 122.464 -1.953 RESID 24 (N): HA 4.940 4.940 4.288 0.652 RESID 24 (N): CA 50.516 50.516 55.949 -5.433 RESID 24 (N): CB 36.758 36.758 37.504 -0.746 RESID 24 (N): H 8.483 8.483 8.069 0.414 RESID 25 (Y): N 121.549 121.549 119.252 2.297 RESID 25 (Y): HA 3.941 3.941 4.314 -0.373 RESID 25 (Y): CA 59.883 59.883 61.518 -1.635 RESID 25 (Y): CB 36.465 36.465 37.594 -1.129 RESID 25 (Y): H 7.765 7.765 7.933 -0.168 RESID 26 (C): N 115.301 115.301 119.063 -3.762 RESID 26 (C): HA 3.784 3.784 3.938 -0.154 RESID 26 (C): CA 59.005 59.005 63.791 -4.786 RESID 26 (C): CB 37.636 37.636 26.111 11.525 RESID 26 (C): H 7.800 7.800 7.835 -0.035 RESID 27 (N): N 120.386 120.386 117.960 2.426 RESID 27 (N): HA 4.376 4.376 4.446 -0.070 RESID 27 (N): CA 53.736 53.736 56.573 -2.837 RESID 27 (N): CB 34.416 34.416 38.449 -4.033 RESID 27 (N): H 7.774 7.774 8.168 -0.394 RESID 28 (L): N 120.114 120.114 123.213 -3.099 RESID 28 (L): HA 4.085 4.085 4.010 0.075 RESID 28 (L): CA 55.199 55.199 58.464 -3.265 RESID 28 (L): CB 39.978 39.978 41.886 -1.908 RESID 28 (L): H 7.434 7.434 8.793 -1.359 RESID 29 (M): N 118.101 118.101 118.221 -0.120 RESID 29 (M): HA 4.189 4.189 3.944 0.245 RESID 29 (M): CA 53.443 53.443 59.096 -5.653 RESID 29 (M): CB 28.269 28.269 32.486 -4.217 RESID 29 (M): H 8.474 8.474 8.392 0.082 RESID 30 (M): N 116.980 116.980 118.908 -1.928 RESID 30 (M): HA 4.308 4.308 3.978 0.330 RESID 30 (M): CA 54.614 54.614 58.516 -3.902 RESID 30 (M): CB 27.098 27.098 30.953 -3.855 RESID 30 (M): H 8.672 8.672 8.352 0.320 RESID 31 (C): N 116.217 116.217 119.207 -2.990 RESID 31 (C): HA 4.713 4.713 4.108 0.605 RESID 31 (C): CA 55.786 55.786 62.385 -6.599 RESID 31 (C): CB 39.392 39.392 27.826 11.566 RESID 31 (C): H 6.592 6.592 8.305 -1.713 RESID 32 (C): N 124.056 124.056 117.574 6.482 RESID 32 (C): HA 4.410 4.410 4.083 0.327 RESID 32 (C): CA 56.078 56.078 62.174 -6.096 RESID 32 (C): CB 37.343 37.343 27.926 9.417 RESID 32 (C): H 9.448 9.448 8.458 0.990 RESID 33 (R): N 116.829 116.829 119.752 -2.923 RESID 33 (R): HA 4.467 4.467 4.162 0.305 RESID 33 (R): CA 50.809 50.809 57.364 -6.555 RESID 33 (R): CB 26.220 26.220 30.543 -4.323 RESID 33 (R): H 8.099 8.099 8.161 -0.062 RESID 34 (K): N 111.068 111.068 117.287 -6.219 RESID 34 (K): HA 4.360 4.360 4.158 0.202 RESID 34 (K): CA 54.321 54.321 57.343 -3.022 RESID 34 (K): CB 25.634 25.634 29.820 -4.186 RESID 34 (K): H 7.690 7.690 8.054 -0.364 RESID 35 (M): N 116.639 116.639 116.528 0.111 RESID 35 (M): HA 4.749 4.749 4.285 0.464 RESID 35 (M): CA 53.443 53.443 58.706 -5.263 RESID 35 (M): CB 30.903 30.903 32.958 -2.055 RESID 35 (M): H 8.195 8.195 7.963 0.232 RESID 36 (T): N 107.641 107.641 112.401 -4.760 RESID 36 (T): HA 5.292 5.292 4.472 0.820 RESID 36 (T): CA 58.127 58.127 62.519 -4.392 RESID 36 (T): CB 66.030 66.030 67.058 -1.028 RESID 36 (T): H 7.562 7.562 8.089 -0.527 RESID 37 (Q): N 121.079 121.079 122.499 -1.420 RESID 37 (Q): HA 4.554 4.554 4.475 0.079 RESID 37 (Q): CA 52.858 52.858 56.509 -3.651 RESID 37 (Q): CB 26.220 26.220 29.112 -2.892 RESID 37 (Q): H 7.334 7.334 8.136 -0.802 RESID 38 (G): N 118.390 118.390 107.031 11.359 RESID 38 (G): CA 43.783 43.783 45.605 -1.822 RESID 38 (G): H 8.345 8.345 8.508 -0.163 RESID 39 (K): N 116.961 116.961 116.405 0.556 RESID 39 (K): HA 3.555 3.555 3.884 -0.329 RESID 39 (K): CA 52.272 52.272 54.020 -1.748 RESID 39 (K): CB 31.196 31.196 33.441 -2.245 RESID 39 (K): H 7.222 7.222 7.427 -0.205 RESID 40 (C): N 119.480 119.480 118.142 1.338 RESID 40 (C): HA 4.787 4.787 4.804 -0.017 RESID 40 (C): CA 50.809 50.809 56.973 -6.164 RESID 40 (C): CB 34.101 34.101 29.349 4.752 RESID 40 (C): H 8.891 8.891 8.741 0.150 RESID 41 (K): N 130.320 130.320 122.730 7.590 RESID 41 (K): HA 4.550 4.550 4.875 -0.325 RESID 41 (K): CA 53.443 53.443 53.760 -0.317 RESID 41 (K): CB 31.489 31.489 33.612 -2.123 RESID 41 (K): H 7.902 7.902 8.802 -0.900 RESID 42 (P): HA 4.600 4.600 4.307 0.293 RESID 42 (P): CA 63.981 63.981 64.119 -0.138 RESID 42 (P): CB 29.732 29.732 32.354 -2.622 RESID 43 (V): N 111.738 111.738 112.033 -0.295 RESID 43 (V): HA 5.302 5.302 5.028 0.274 RESID 43 (V): CA 56.663 56.663 59.161 -2.498 RESID 43 (V): CB 32.952 32.952 34.290 -1.338 RESID 43 (V): H 6.967 6.967 7.344 -0.377 RESID 44 (N): N 120.558 120.558 125.578 -5.020 RESID 44 (N): HA 4.770 4.770 5.088 -0.318 RESID 44 (N): CA 51.687 51.687 51.936 -0.249 RESID 44 (N): CB 41.734 41.734 41.199 0.535 RESID 44 (N): H 8.741 8.741 9.133 -0.392 RESID 45 (T): N 120.658 120.658 123.418 -2.760 RESID 45 (T): HA 5.142 5.142 4.351 0.791 RESID 45 (T): CA 59.005 59.005 63.014 -4.009 RESID 45 (T): CB 68.079 68.079 68.121 -0.041 RESID 45 (T): H 6.938 6.938 8.275 -1.337 RESID 46 (F): N 125.168 125.168 126.411 -1.243 RESID 46 (F): HA 4.916 4.916 4.591 0.325 RESID 46 (F): CA 54.321 54.321 54.630 -0.309 RESID 46 (F): CB 26.692 26.692 40.057 -13.365 RESID 46 (F): H 9.318 9.318 8.593 0.725 RESID 47 (V): N 121.430 121.430 120.582 0.848 RESID 47 (V): HA 4.212 4.212 4.359 -0.147 RESID 47 (V): CA 59.280 59.280 61.694 -2.414 RESID 47 (V): CB 30.025 30.025 33.459 -3.434 RESID 47 (V): H 9.333 9.333 8.985 0.348 RESID 48 (H): N 125.243 125.243 128.268 -3.025 RESID 48 (H): HA 5.314 5.314 5.226 0.088 RESID 48 (H): CA 51.979 51.979 54.830 -2.851 RESID 48 (H): CB 25.634 25.634 28.774 -3.140 RESID 48 (H): H 8.772 8.772 8.761 0.011 RESID 49 (E): N 117.070 117.070 121.669 -4.599 RESID 49 (E): HA 4.763 4.763 4.602 0.161 RESID 49 (E): CA 51.101 51.101 54.705 -3.604 RESID 49 (E): CB 28.269 28.269 33.617 -5.348 RESID 49 (E): H 6.558 6.558 7.762 -1.204 RESID 50 (S): N 117.468 117.468 115.273 2.195 RESID 50 (S): HA 4.240 4.240 4.705 -0.465 RESID 50 (S): CA 55.199 55.199 57.675 -2.476 RESID 50 (S): CB 61.932 61.932 64.327 -2.395 RESID 50 (S): H 9.589 9.589 8.592 0.997 RESID 51 (L): N 124.046 124.046 126.918 -2.872 RESID 51 (L): HA 4.088 4.088 3.872 0.216 RESID 51 (L): CA 55.785 55.785 59.329 -3.544 RESID 51 (L): CB 38.514 38.514 42.061 -3.547 RESID 51 (L): H 8.783 8.783 8.880 -0.097 RESID 52 (A): N 120.494 120.494 118.694 1.800 RESID 52 (A): HA 3.959 3.959 3.897 0.062 RESID 52 (A): CA 52.858 52.858 54.890 -2.032 RESID 52 (A): CB 15.682 15.682 17.899 -2.217 RESID 52 (A): H 8.462 8.462 8.078 0.384 RESID 53 (D): N 120.265 120.265 119.709 0.556 RESID 53 (D): HA 4.372 4.372 4.492 -0.120 RESID 53 (D): CA 54.907 54.907 56.749 -1.842 RESID 53 (D): CB 37.050 37.050 40.749 -3.699 RESID 53 (D): H 7.835 7.835 7.835 0.000 RESID 54 (V): N 121.771 121.771 120.876 0.895 RESID 54 (V): HA 3.703 3.703 3.599 0.104 RESID 54 (V): CA 64.274 64.274 67.041 -2.767 RESID 54 (V): CB 29.147 29.147 31.414 -2.267 RESID 54 (V): H 7.879 7.879 8.033 -0.154 RESID 55 (K): N 119.973 119.973 119.725 0.248 RESID 55 (K): HA 3.641 3.641 3.969 -0.328 RESID 55 (K): CA 57.839 57.839 59.683 -1.844 RESID 55 (K): CB 29.732 29.732 32.349 -2.617 RESID 55 (K): H 9.000 9.000 8.378 0.622 RESID 56 (A): N 120.213 120.213 122.403 -2.190 RESID 56 (A): HA 4.015 4.015 3.979 0.036 RESID 56 (A): CA 51.394 51.394 55.027 -3.633 RESID 56 (A): CB 14.803 14.803 18.358 -3.555 RESID 56 (A): H 7.534 7.534 7.967 -0.433 RESID 57 (V): N 121.006 121.006 119.224 1.782 RESID 57 (V): HA 3.203 3.203 3.642 -0.439 RESID 57 (V): CA 63.396 63.396 66.874 -3.478 RESID 57 (V): CB 28.561 28.561 30.869 -2.308 RESID 57 (V): H 7.575 7.575 8.526 -0.951 RESID 58 (C): N 113.037 113.037 116.161 -3.124 RESID 58 (C): HA 3.520 3.520 4.060 -0.540 RESID 58 (C): CA 51.979 51.979 60.704 -8.725 RESID 58 (C): CB 36.465 36.465 26.042 10.423 RESID 58 (C): H 6.809 6.809 8.074 -1.265 RESID 59 (S): N 113.164 113.164 114.714 -1.550 RESID 59 (S): HA 4.569 4.569 4.219 0.350 RESID 59 (S): CA 55.785 55.785 58.951 -3.166 RESID 59 (S): CB 61.054 61.054 62.708 -1.654 RESID 59 (S): H 7.480 7.480 7.905 -0.425 RESID 60 (Q): N 124.351 124.351 121.691 2.660 RESID 60 (Q): HA 4.599 4.599 4.568 0.031 RESID 60 (Q): CA 52.565 52.565 56.835 -4.270 RESID 60 (Q): CB 22.414 22.414 30.821 -8.407 RESID 60 (Q): H 7.702 7.702 7.880 -0.177 RESID 61 (K): N 122.353 122.353 121.049 1.304 RESID 61 (K): HA 4.261 4.261 4.543 -0.282 RESID 61 (K): CA 54.614 54.614 54.930 -0.316 RESID 61 (K): CB 31.489 31.489 33.619 -2.130 RESID 61 (K): H 7.540 7.540 8.471 -0.931 RESID 62 (K): N 129.878 129.878 127.132 2.746 RESID 62 (K): HA 4.050 4.050 3.260 0.790 RESID 62 (K): CA 54.907 54.907 56.740 -1.833 RESID 62 (K): CB 30.318 30.318 32.098 -1.780 RESID 62 (K): H 8.408 8.408 8.308 0.100 RESID 63 (V): N 121.631 121.631 122.758 -1.127 RESID 63 (V): HA 4.516 4.516 4.434 0.082 RESID 63 (V): CA 56.663 56.663 59.212 -2.549 RESID 63 (V): CB 33.538 33.538 35.571 -2.033 RESID 63 (V): H 8.317 8.317 8.604 -0.287 RESID 64 (T): N 116.885 116.885 117.496 -0.611 RESID 64 (T): HA 4.296 4.296 4.432 -0.136 RESID 64 (T): CA 60.468 60.468 62.460 -1.992 RESID 64 (T): CB 67.201 67.201 69.190 -1.989 RESID 64 (T): H 7.965 7.965 8.140 -0.175 RESID 65 (C): N 124.789 124.789 123.956 0.833 RESID 65 (C): HA 4.407 4.407 4.334 0.073 RESID 65 (C): CA 51.101 51.101 58.047 -6.946 RESID 65 (C): CB 36.465 36.465 28.233 8.232 RESID 65 (C): H 8.790 8.790 8.600 0.190 RESID 66 (K): N 128.070 128.070 123.065 5.005 RESID 66 (K): HA 3.993 3.993 4.116 -0.123 RESID 66 (K): CA 56.663 56.663 57.426 -0.763 RESID 66 (K): CB 28.854 28.854 30.406 -1.552 RESID 66 (K): H 10.959 10.959 8.678 2.281 RESID 67 (D): N 117.000 117.000 121.275 -4.275 RESID 67 (D): HA 4.459 4.459 4.579 -0.120 RESID 67 (D): CA 50.809 50.809 55.214 -4.405 RESID 67 (D): CB 37.636 37.636 41.061 -3.425 RESID 67 (D): H 8.021 8.021 8.635 -0.614 RESID 68 (G): N 108.831 108.831 108.950 -0.119 RESID 68 (G): CA 42.612 42.612 44.853 -2.241 RESID 68 (G): H 8.029 8.029 8.283 -0.254 RESID 69 (Q): N 120.061 120.061 119.955 0.106 RESID 69 (Q): HA 4.357 4.357 4.653 -0.296 RESID 69 (Q): CA 54.264 54.264 55.286 -1.022 RESID 69 (Q): CB 27.683 27.683 30.300 -2.618 RESID 69 (Q): H 8.115 8.115 8.000 0.115 RESID 70 (T): N 112.531 112.531 115.161 -2.630 RESID 70 (T): HA 4.475 4.475 3.962 0.513 RESID 70 (T): CA 58.712 58.712 63.466 -4.754 RESID 70 (T): CB 67.201 67.201 67.581 -0.380 RESID 70 (T): H 8.553 8.553 8.553 0.000 RESID 71 (N): N 119.619 119.619 122.460 -2.841 RESID 71 (N): HA 4.847 4.847 4.943 -0.096 RESID 71 (N): CA 50.516 50.516 52.977 -2.461 RESID 71 (N): CB 35.587 35.587 40.223 -4.636 RESID 71 (N): H 8.219 8.219 8.443 -0.224 RESID 72 (C): N 118.100 118.100 120.794 -2.694 RESID 72 (C): HA 5.424 5.424 5.484 -0.060 RESID 72 (C): CA 56.956 56.956 55.609 1.347 RESID 72 (C): CB 43.198 43.198 28.085 15.113 RESID 72 (C): H 7.477 7.477 8.680 -1.203 RESID 73 (Y): N 119.843 119.843 121.684 -1.841 RESID 73 (Y): HA 5.121 5.121 5.066 0.055 RESID 73 (Y): CA 55.199 55.199 57.002 -1.803 RESID 73 (Y): CB 41.441 41.441 41.986 -0.545 RESID 73 (Y): H 8.983 8.983 9.362 -0.379 RESID 74 (Q): N 123.174 123.174 124.636 -1.462 RESID 74 (Q): HA 5.408 5.408 4.931 0.477 RESID 74 (Q): CA 49.930 49.930 54.527 -4.597 RESID 74 (Q): H 9.477 9.477 8.941 0.536 RESID 75 (S): N 122.742 122.742 122.249 0.493 RESID 75 (S): HA 4.679 4.679 4.457 0.222 RESID 75 (S): CA 55.764 55.764 58.920 -3.156 RESID 75 (S): CB 62.424 62.424 63.904 -1.480 RESID 75 (S): H 9.286 9.286 8.962 0.324 RESID 76 (K): N 127.293 127.293 124.479 2.814 RESID 76 (K): HA 4.202 4.202 4.046 0.156 RESID 76 (K): CA 56.370 56.370 58.274 -1.904 RESID 76 (K): CB 30.318 30.318 32.282 -1.964 RESID 76 (K): H 8.938 8.938 8.918 0.021 RESID 77 (S): N 114.297 114.297 112.719 1.578 RESID 77 (S): HA 4.888 4.888 4.729 0.159 RESID 77 (S): CA 53.736 53.736 56.690 -2.954 RESID 77 (S): CB 62.810 62.810 65.837 -3.027 RESID 77 (S): H 8.592 8.592 7.935 0.657 RESID 78 (T): N 113.859 113.859 113.123 0.736 RESID 78 (T): HA 3.254 3.254 4.154 -0.900 RESID 78 (T): CA 59.883 59.883 62.806 -2.923 RESID 78 (T): CB 66.908 66.908 69.041 -2.133 RESID 78 (T): H 8.134 8.134 8.276 -0.142 RESID 79 (M): N 121.299 121.299 115.303 5.996 RESID 79 (M): HA 4.643 4.643 4.820 -0.177 RESID 79 (M): CA 52.858 52.858 55.397 -2.539 RESID 79 (M): CB 34.416 34.416 36.112 -1.696 RESID 79 (M): H 8.508 8.508 8.793 -0.285 RESID 80 (R): N 122.767 122.767 121.623 1.144 RESID 80 (R): HA 4.376 4.376 4.493 -0.117 RESID 80 (R): CA 54.907 54.907 56.674 -1.767 RESID 80 (R): CB 27.391 27.391 29.743 -2.352 RESID 80 (R): H 9.508 9.508 8.961 0.547 RESID 81 (I): N 120.594 120.594 125.441 -4.847 RESID 81 (I): HA 5.284 5.284 4.757 0.527 RESID 81 (I): CA 56.663 56.663 58.353 -1.690 RESID 81 (I): CB 39.978 39.978 39.157 0.821 RESID 81 (I): H 8.645 8.645 9.106 -0.461 RESID 82 (T): N 119.200 119.200 117.607 1.593 RESID 82 (T): HA 5.020 5.020 4.693 0.327 RESID 82 (T): CA 60.176 60.176 60.224 -0.048 RESID 82 (T): CB 68.372 68.372 68.108 0.264 RESID 82 (T): H 9.256 9.256 8.971 0.285 RESID 83 (D): N 127.841 127.841 125.774 2.067 RESID 83 (D): HA 5.029 5.029 4.555 0.474 RESID 83 (D): CA 51.101 51.101 54.383 -3.282 RESID 83 (D): CB 40.563 40.563 41.559 -0.996 RESID 83 (D): H 9.241 9.241 8.709 0.532 RESID 84 (C): N 122.123 122.123 127.610 -5.487 RESID 84 (C): HA 5.940 5.940 4.858 1.082 RESID 84 (C): CA 49.345 49.345 57.374 -8.029 RESID 84 (C): CB 36.465 36.465 26.836 9.629 RESID 84 (C): H 8.808 8.808 8.388 0.420 RESID 85 (R): N 122.200 122.200 128.487 -6.287 RESID 85 (R): HA 5.412 5.412 5.498 -0.086 RESID 85 (R): CA 52.272 52.272 53.753 -1.481 RESID 85 (R): CB 30.903 30.903 35.300 -4.397 RESID 85 (R): H 8.204 8.204 9.201 -0.997 RESID 86 (E): N 128.674 128.674 125.028 3.646 RESID 86 (E): HA 4.288 4.288 4.724 -0.436 RESID 86 (E): CA 55.199 55.199 55.892 -0.693 RESID 86 (E): CB 29.732 29.732 30.153 -0.421 RESID 86 (E): H 8.762 8.762 8.517 0.245 RESID 87 (T): N 115.660 115.660 116.717 -1.057 RESID 87 (T): HA 4.507 4.507 4.539 -0.032 RESID 87 (T): CA 58.127 58.127 60.385 -2.258 RESID 87 (T): CB 68.665 68.665 71.593 -2.928 RESID 87 (T): H 8.118 8.118 8.714 -0.596 RESID 88 (G): N 107.768 107.768 110.355 -2.587 RESID 88 (G): CA 43.490 43.490 45.958 -2.467 RESID 88 (G): H 8.774 8.774 8.740 0.034 RESID 89 (S): N 112.931 112.931 116.178 -3.247 RESID 89 (S): HA 4.503 4.503 4.483 0.020 RESID 89 (S): CA 55.199 55.199 58.079 -2.880 RESID 89 (S): CB 61.054 61.054 63.714 -2.660 RESID 89 (S): H 7.597 7.597 8.374 -0.777 RESID 90 (S): N 118.245 118.245 117.604 0.641 RESID 90 (S): HA 3.943 3.943 4.465 -0.522 RESID 90 (S): CA 56.370 56.370 57.593 -1.223 RESID 90 (S): CB 60.468 60.468 62.053 -1.585 RESID 90 (S): H 6.989 6.989 8.425 -1.436 RESID 91 (K): N 129.777 129.777 124.672 5.105 RESID 91 (K): HA 4.431 4.431 4.379 0.052 RESID 91 (K): CA 53.443 53.443 55.273 -1.830 RESID 91 (K): CB 31.489 31.489 31.093 0.396 RESID 91 (K): H 7.527 7.527 8.421 -0.894 RESID 92 (Y): N 131.912 131.912 126.258 5.654 RESID 92 (Y): HA 3.718 3.718 4.293 -0.575 RESID 92 (Y): CA 56.078 56.078 58.224 -2.146 RESID 92 (Y): CB 35.880 35.880 38.234 -2.354 RESID 92 (Y): H 9.290 9.290 7.922 1.368 RESID 93 (P): HA 3.028 3.028 3.621 -0.593 RESID 93 (P): CA 61.347 61.347 63.222 -1.875 RESID 93 (P): CB 31.196 31.196 32.374 -1.178 RESID 94 (N): N 130.934 130.934 119.628 11.306 RESID 94 (N): HA 4.943 4.943 4.662 0.281 RESID 94 (N): CA 49.630 49.630 53.209 -3.579 RESID 94 (N): CB 35.001 35.001 37.694 -2.693 RESID 94 (N): H 8.823 8.823 8.180 0.643 RESID 95 (C): N 122.402 122.402 118.560 3.842 RESID 95 (C): HA 4.840 4.840 4.185 0.655 RESID 95 (C): CA 50.516 50.516 60.543 -10.027 RESID 95 (C): CB 35.880 35.880 28.011 7.869 RESID 95 (C): H 7.687 7.687 8.038 -0.351 RESID 96 (A): N 129.346 129.346 125.913 3.433 RESID 96 (A): HA 4.746 4.746 4.682 0.064 RESID 96 (A): CA 49.052 49.052 51.485 -2.433 RESID 96 (A): CB 19.194 19.194 21.214 -2.020 RESID 96 (A): H 8.634 8.634 8.117 0.516 RESID 97 (Y): N 118.353 118.353 123.126 -4.773 RESID 97 (Y): HA 4.904 4.904 5.570 -0.666 RESID 97 (Y): CA 55.785 55.785 57.086 -1.301 RESID 97 (Y): CB 41.441 41.441 42.678 -1.237 RESID 97 (Y): H 9.368 9.368 8.539 0.829 RESID 98 (K): N 125.559 125.559 122.939 2.620 RESID 98 (K): HA 4.743 4.743 4.704 0.039 RESID 98 (K): CA 52.565 52.565 53.725 -1.160 RESID 98 (K): CB 31.489 31.489 36.535 -5.046 RESID 98 (K): H 9.427 9.427 9.258 0.169 RESID 99 (T): N 126.667 126.667 122.690 3.977 RESID 99 (T): HA 5.243 5.243 4.802 0.441 RESID 99 (T): CA 60.176 60.176 61.862 -1.687 RESID 99 (T): CB 68.665 68.665 69.946 -1.281 RESID 99 (T): H 9.055 9.055 8.566 0.489 RESID 100 (T): N 124.517 124.517 123.949 0.568 RESID 100 (T): HA 4.637 4.637 4.562 0.075 RESID 100 (T): CA 59.883 59.883 62.124 -2.241 RESID 100 (T): CB 68.372 68.372 69.339 -0.967 RESID 100 (T): H 8.855 8.855 9.014 -0.159 RESID 101 (Q): N 128.586 128.586 128.098 0.488 RESID 101 (Q): HA 5.180 5.180 4.746 0.434 RESID 101 (Q): CA 53.150 53.150 56.031 -2.881 RESID 101 (Q): CB 27.098 27.098 28.385 -1.287 RESID 101 (Q): H 8.823 8.823 8.794 0.029 RESID 102 (V): N 121.495 121.495 120.807 0.688 RESID 102 (V): HA 4.639 4.639 4.719 -0.080 RESID 102 (V): CA 57.834 57.834 59.812 -1.978 RESID 102 (V): CB 34.123 34.123 36.035 -1.912 RESID 102 (V): H 8.643 8.643 8.591 0.052 RESID 103 (E): N 122.031 122.031 120.083 1.948 RESID 103 (E): HA 5.400 5.400 5.265 0.135 RESID 103 (E): CA 52.565 52.565 54.549 -1.984 RESID 103 (E): CB 28.269 28.269 31.417 -3.148 RESID 103 (E): H 8.068 8.068 8.468 -0.400 RESID 104 (K): N 122.283 122.283 122.670 -0.387 RESID 104 (K): HA 4.795 4.795 4.659 0.136 RESID 104 (K): CA 51.979 51.979 54.222 -2.243 RESID 104 (K): CB 37.050 37.050 36.889 0.161 RESID 104 (K): H 8.336 8.336 8.670 -0.334 RESID 105 (H): N 119.366 119.366 119.235 0.131 RESID 105 (H): HA 4.407 4.407 4.910 -0.503 RESID 105 (H): CA 54.321 54.321 55.943 -1.622 RESID 105 (H): CB 25.341 25.341 29.451 -4.110 RESID 105 (H): H 9.202 9.202 8.605 0.597 RESID 106 (I): N 114.175 114.175 119.692 -5.517 RESID 106 (I): HA 4.997 4.997 4.265 0.732 RESID 106 (I): CA 57.541 57.541 62.497 -4.956 RESID 106 (I): CB 38.807 38.807 38.743 0.064 RESID 106 (I): H 8.447 8.447 8.842 -0.395 RESID 107 (I): N 122.400 122.400 124.297 -1.897 RESID 107 (I): HA 5.296 5.296 5.075 0.221 RESID 107 (I): CA 57.541 57.541 58.617 -1.076 RESID 107 (I): CB 36.758 36.758 37.762 -1.004 RESID 107 (I): H 8.314 8.314 8.907 -0.593 RESID 108 (V): N 118.187 118.187 123.065 -4.878 RESID 108 (V): HA 4.888 4.888 4.672 0.216 RESID 108 (V): CA 55.199 55.199 58.910 -3.711 RESID 108 (V): CB 32.074 32.074 35.006 -2.932 RESID 108 (V): H 8.907 8.907 9.098 -0.192 RESID 109 (A): N 122.660 122.660 127.385 -4.725 RESID 109 (A): HA 5.296 5.296 4.687 0.609 RESID 109 (A): CA 48.174 48.174 50.536 -2.362 RESID 109 (A): CB 19.194 19.194 18.656 0.538 RESID 109 (A): H 8.706 8.706 8.698 0.008 RESID 110 (C): N 120.404 120.404 123.950 -3.546 RESID 110 (C): HA 5.680 5.680 5.213 0.467 RESID 110 (C): CA 53.443 53.443 57.543 -4.100 RESID 110 (C): CB 47.003 47.003 27.539 19.464 RESID 110 (C): H 8.797 8.797 8.522 0.275 RESID 111 (G): N 111.123 111.123 113.312 -2.189 RESID 111 (G): CA 42.905 42.905 45.544 -2.639 RESID 111 (G): H 9.107 9.107 9.033 0.074 RESID 112 (G): N 107.554 107.554 107.172 0.382 RESID 112 (G): CA 40.856 40.856 44.780 -3.924 RESID 112 (G): H 8.206 8.206 8.160 0.046 RESID 113 (K): N 118.578 118.578 120.534 -1.956 RESID 113 (K): HA 4.384 4.384 4.184 0.200 RESID 113 (K): CA 51.100 51.100 55.489 -4.389 RESID 113 (K): CB 32.367 32.367 32.033 0.334 RESID 113 (K): H 7.774 7.774 8.113 -0.339 RESID 114 (P): HA 4.615 4.615 4.454 0.161 RESID 114 (P): C 3.597 3.597 176.438 -172.841 RESID 114 (P): CA 60.448 60.448 61.950 -1.502 RESID 114 (P): CB 31.781 31.781 32.794 -1.012 RESID 115 (S): N 116.201 116.201 116.005 0.196 RESID 115 (S): HA 3.954 3.954 4.265 -0.311 RESID 115 (S): CA 56.078 56.078 58.239 -2.160 RESID 115 (S): CB 60.761 60.761 62.331 -1.570 RESID 115 (S): H 8.201 8.201 8.355 -0.154 RESID 116 (V): N 120.540 120.540 119.687 0.853 RESID 116 (V): HA 4.858 4.858 4.710 0.148 RESID 116 (V): CA 56.078 56.078 57.222 -1.145 RESID 116 (V): CB 31.196 31.196 33.614 -2.418 RESID 116 (V): H 8.511 8.511 7.918 0.593 RESID 117 (P): HA 4.508 4.508 4.989 -0.481 RESID 117 (P): CA 60.468 60.468 62.444 -1.976 RESID 117 (P): CB 27.391 27.391 32.707 -5.316 RESID 118 (V): N 111.972 111.972 114.606 -2.634 RESID 118 (V): HA 4.532 4.532 4.440 0.092 RESID 118 (V): CA 58.419 58.419 61.332 -2.913 RESID 118 (V): CB 31.781 31.781 33.182 -1.401 RESID 118 (V): H 8.927 8.927 8.628 0.299 RESID 119 (H): N 121.264 121.264 117.094 4.170 RESID 119 (H): HA 5.324 5.324 3.899 1.425 RESID 119 (H): CA 53.443 53.443 54.592 -1.149 RESID 119 (H): CB 30.025 30.025 33.744 -3.719 RESID 119 (H): H 7.616 7.616 6.864 0.752 RESID 120 (F): HA 4.283 4.283 4.612 -0.329 RESID 120 (F): CA 55.785 55.785 56.927 -1.142 RESID 120 (F): CB 36.172 36.172 41.526 -5.354 RESID 121 (D): N 131.399 131.399 126.038 5.361 RESID 121 (D): HA 4.668 4.668 4.569 0.099 RESID 121 (D): CA 54.614 54.614 53.529 1.085 RESID 121 (D): CB 44.076 44.076 43.162 0.914 RESID 121 (D): H 8.644 8.644 8.358 0.286 RESID 122 (A): N 116.961 116.961 118.372 -1.411 RESID 122 (A): HA 4.491 4.491 4.402 0.089 RESID 122 (A): CA 49.345 49.345 51.417 -2.072 RESID 122 (A): CB 19.194 19.194 21.425 -2.231 RESID 122 (A): H 7.419 7.419 6.881 0.538 RESID 123 (S): N 112.579 112.579 115.777 -3.198 RESID 123 (S): HA 5.325 5.325 5.629 -0.304 RESID 123 (S): CA 54.321 54.321 57.560 -3.239 RESID 123 (S): CB 63.981 63.981 65.547 -1.566 RESID 123 (S): H 8.092 8.092 8.610 -0.518 N HA C CA CB H RESID 3 (S): 8.472 -0.147 ----- -3.396 -0.778 0.453 RESID 4 (A): -0.486 0.283 ----- -1.647 -1.836 0.634 RESID 5 (A): -0.826 0.111 ----- -2.977 -2.754 0.396 RESID 6 (A): 3.709 0.013 ----- -2.849 -2.949 -0.459 RESID 7 (K): 3.463 -0.045 ----- -1.353 -2.920 1.125 RESID 8 (F): -0.358 0.305 ----- -1.622 -2.088 -0.504 RESID 9 (E): 0.196 0.351 ----- -1.625 5.744 -0.568 RESID 10 (R): 3.919 0.107 ----- -1.391 -2.469 0.381 RESID 11 (Q): -2.514 -0.216 ----- -2.324 -2.451 0.540 RESID 12 (H): -8.053 0.416 ----- -3.675 -4.451 -0.257 RESID 13 (M): -6.700 1.142 ----- -3.764 -4.837 0.685 RESID 14 (D): -2.988 0.406 ----- -2.714 -6.836 0.234 RESID 15 (S): 3.569 0.228 ----- 0.861 -2.354 0.670 RESID 16 (G): 0.632 ----- ----- -2.046 ----- 1.417 RESID 17 (N): 0.723 -0.537 ----- -2.763 -3.170 -0.584 RESID 18 (S): -2.684 -0.759 ----- -3.233 -3.729 -0.275 RESID 19 (P): ----- -0.515 ----- -3.084 -3.108 ----- RESID 20 (S): 1.300 0.301 ----- -4.164 -1.410 -0.542 RESID 21 (S): 2.577 0.084 ----- -2.539 -1.626 0.778 RESID 22 (S): -4.199 -0.151 ----- -2.784 -3.459 -0.348 RESID 23 (S): -0.196 0.424 ----- -3.212 -1.234 -0.427 RESID 24 (N): -1.953 0.652 ----- -5.433 -0.746 0.414 RESID 25 (Y): 2.297 -0.373 ----- -1.635 -1.129 -0.168 RESID 26 (C): -3.762 -0.154 ----- -4.786 11.525 -0.035 RESID 27 (N): 2.426 -0.070 ----- -2.837 -4.033 -0.394 RESID 28 (L): -3.099 0.075 ----- -3.265 -1.908 -1.359 RESID 29 (M): -0.120 0.245 ----- -5.653 -4.217 0.082 RESID 30 (M): -1.928 0.330 ----- -3.902 -3.855 0.320 RESID 31 (C): -2.990 0.605 ----- -6.599 11.566 -1.713 RESID 32 (C): 6.482 0.327 ----- -6.096 9.417 0.990 RESID 33 (R): -2.923 0.305 ----- -6.555 -4.323 -0.062 RESID 34 (K): -6.219 0.202 ----- -3.022 -4.186 -0.364 RESID 35 (M): 0.111 0.464 ----- -5.263 -2.055 0.232 RESID 36 (T): -4.760 0.820 ----- -4.392 -1.028 -0.527 RESID 37 (Q): -1.420 0.079 ----- -3.651 -2.892 -0.802 RESID 38 (G): 11.359 ----- ----- -1.822 ----- -0.163 RESID 39 (K): 0.556 -0.329 ----- -1.748 -2.245 -0.205 RESID 40 (C): 1.338 -0.017 ----- -6.164 4.752 0.150 RESID 41 (K): 7.590 -0.325 ----- -0.317 -2.123 -0.900 RESID 42 (P): ----- 0.293 ----- -0.138 -2.622 ----- RESID 43 (V): -0.295 0.274 ----- -2.498 -1.338 -0.377 RESID 44 (N): -5.020 -0.318 ----- -0.249 0.535 -0.392 RESID 45 (T): -2.760 0.791 ----- -4.009 -0.041 -1.337 RESID 46 (F): -1.243 0.325 ----- -0.309 -13.365 0.725 RESID 47 (V): 0.848 -0.147 ----- -2.414 -3.434 0.348 RESID 48 (H): -3.025 0.088 ----- -2.851 -3.140 0.011 RESID 49 (E): -4.599 0.161 ----- -3.604 -5.348 -1.204 RESID 50 (S): 2.195 -0.465 ----- -2.476 -2.395 0.997 RESID 51 (L): -2.872 0.216 ----- -3.544 -3.547 -0.097 RESID 52 (A): 1.800 0.062 ----- -2.032 -2.217 0.384 RESID 53 (D): 0.556 -0.120 ----- -1.842 -3.699 0.000 RESID 54 (V): 0.895 0.104 ----- -2.767 -2.267 -0.154 RESID 55 (K): 0.248 -0.328 ----- -1.844 -2.617 0.622 RESID 56 (A): -2.190 0.036 ----- -3.633 -3.555 -0.433 RESID 57 (V): 1.782 -0.439 ----- -3.478 -2.308 -0.951 RESID 58 (C): -3.124 -0.540 ----- -8.725 10.423 -1.265 RESID 59 (S): -1.550 0.350 ----- -3.166 -1.654 -0.425 RESID 60 (Q): 2.660 0.031 ----- -4.270 -8.407 -0.177 RESID 61 (K): 1.304 -0.282 ----- -0.316 -2.130 -0.931 RESID 62 (K): 2.746 0.790 ----- -1.833 -1.780 0.100 RESID 63 (V): -1.127 0.082 ----- -2.549 -2.033 -0.287 RESID 64 (T): -0.611 -0.136 ----- -1.992 -1.989 -0.175 RESID 65 (C): 0.833 0.073 ----- -6.946 8.232 0.190 RESID 66 (K): 5.005 -0.123 ----- -0.763 -1.552 2.281 RESID 67 (D): -4.275 -0.120 ----- -4.405 -3.425 -0.614 RESID 68 (G): -0.119 ----- ----- -2.241 ----- -0.254 RESID 69 (Q): 0.106 -0.296 ----- -1.022 -2.618 0.115 RESID 70 (T): -2.630 0.513 ----- -4.754 -0.380 0.000 RESID 71 (N): -2.841 -0.096 ----- -2.461 -4.636 -0.224 RESID 72 (C): -2.694 -0.060 ----- 1.347 15.113 -1.203 RESID 73 (Y): -1.841 0.055 ----- -1.803 -0.545 -0.379 RESID 74 (Q): -1.462 0.477 ----- -4.597 ----- 0.536 RESID 75 (S): 0.493 0.222 ----- -3.156 -1.480 0.324 RESID 76 (K): 2.814 0.156 ----- -1.904 -1.964 0.021 RESID 77 (S): 1.578 0.159 ----- -2.954 -3.027 0.657 RESID 78 (T): 0.736 -0.900 ----- -2.923 -2.133 -0.142 RESID 79 (M): 5.996 -0.177 ----- -2.539 -1.696 -0.285 RESID 80 (R): 1.144 -0.117 ----- -1.767 -2.352 0.547 RESID 81 (I): -4.847 0.527 ----- -1.690 0.821 -0.461 RESID 82 (T): 1.593 0.327 ----- -0.048 0.264 0.285 RESID 83 (D): 2.067 0.474 ----- -3.282 -0.996 0.532 RESID 84 (C): -5.487 1.082 ----- -8.029 9.629 0.420 RESID 85 (R): -6.287 -0.086 ----- -1.481 -4.397 -0.997 RESID 86 (E): 3.646 -0.436 ----- -0.693 -0.421 0.245 RESID 87 (T): -1.057 -0.032 ----- -2.258 -2.928 -0.596 RESID 88 (G): -2.587 ----- ----- -2.467 ----- 0.034 RESID 89 (S): -3.247 0.020 ----- -2.880 -2.660 -0.777 RESID 90 (S): 0.641 -0.522 ----- -1.223 -1.585 -1.436 RESID 91 (K): 5.105 0.052 ----- -1.830 0.396 -0.894 RESID 92 (Y): 5.654 -0.575 ----- -2.146 -2.354 1.368 RESID 93 (P): ----- -0.593 ----- -1.875 -1.178 ----- RESID 94 (N): 11.306 0.281 ----- -3.579 -2.693 0.643 RESID 95 (C): 3.842 0.655 ----- -10.027 7.869 -0.351 RESID 96 (A): 3.433 0.064 ----- -2.433 -2.020 0.516 RESID 97 (Y): -4.773 -0.666 ----- -1.301 -1.237 0.829 RESID 98 (K): 2.620 0.039 ----- -1.160 -5.046 0.169 RESID 99 (T): 3.977 0.441 ----- -1.687 -1.281 0.489 RESID 100 (T): 0.568 0.075 ----- -2.241 -0.967 -0.159 RESID 101 (Q): 0.488 0.434 ----- -2.881 -1.287 0.029 RESID 102 (V): 0.688 -0.080 ----- -1.978 -1.912 0.052 RESID 103 (E): 1.948 0.135 ----- -1.984 -3.148 -0.400 RESID 104 (K): -0.387 0.136 ----- -2.243 0.161 -0.334 RESID 105 (H): 0.131 -0.503 ----- -1.622 -4.110 0.597 RESID 106 (I): -5.517 0.732 ----- -4.956 0.064 -0.395 RESID 107 (I): -1.897 0.221 ----- -1.076 -1.004 -0.593 RESID 108 (V): -4.878 0.216 ----- -3.711 -2.932 -0.192 RESID 109 (A): -4.725 0.609 ----- -2.362 0.538 0.008 RESID 110 (C): -3.546 0.467 ----- -4.100 19.464 0.275 RESID 111 (G): -2.189 ----- ----- -2.639 ----- 0.074 RESID 112 (G): 0.382 ----- ----- -3.924 ----- 0.046 RESID 113 (K): -1.956 0.200 ----- -4.389 0.334 -0.339 RESID 114 (P): ----- 0.161 -172.841 -1.502 -1.012 ----- RESID 115 (S): 0.196 -0.311 ----- -2.160 -1.570 -0.154 RESID 116 (V): 0.853 0.148 ----- -1.145 -2.418 0.593 RESID 117 (P): ----- -0.481 ----- -1.976 -5.316 ----- RESID 118 (V): -2.634 0.092 ----- -2.913 -1.401 0.299 RESID 119 (H): 4.170 1.425 ----- -1.149 -3.719 0.752 RESID 120 (F): ----- -0.329 ----- -1.142 -5.354 ----- RESID 121 (D): 5.361 0.099 ----- 1.085 0.914 0.286 RESID 122 (A): -1.411 0.089 ----- -2.072 -2.231 0.538 RESID 123 (S): -3.198 -0.304 ----- -3.239 -1.566 -0.518 DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 116 Average Difference: 0.025 +/- 3.603 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 119 Average Difference: -0.076 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 172.841 ppm Count: 1 Average Difference: 172.841 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.299 ppm Count: 122 Average Difference: 2.765 +/- 1.807 ppm DATA CS_STAT_INFO CB RMS: 4.513 ppm Count: 115 Average Difference: 1.194 +/- 4.371 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 116 Average Difference: 0.034 +/- 0.636 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 126.515 -0.396 RESID 2 (E): HA 4.370 4.370 4.357 0.013 RESID 2 (E): CA 53.440 53.440 56.371 -2.931 RESID 2 (E): CB 29.147 29.147 29.482 -0.335 RESID 2 (E): H 8.448 8.448 8.975 -0.527 RESID 3 (S): N 124.530 124.530 123.675 0.855 RESID 3 (S): HA 4.500 4.500 4.351 0.149 RESID 3 (S): CA 54.907 54.907 57.419 -2.512 RESID 3 (S): CB 62.511 62.511 61.977 0.534 RESID 3 (S): H 8.755 8.755 8.474 0.281 RESID 4 (A): N 125.341 125.341 124.676 0.665 RESID 4 (A): HA 4.216 4.216 3.809 0.407 RESID 4 (A): CA 52.858 52.858 54.654 -1.796 RESID 4 (A): CB 15.389 15.389 17.065 -1.676 RESID 4 (A): H 8.961 8.961 8.204 0.757 RESID 5 (A): N 121.896 121.896 123.108 -1.212 RESID 5 (A): HA 4.375 4.375 4.253 0.122 RESID 5 (A): CA 52.565 52.565 55.401 -2.836 RESID 5 (A): CB 15.974 15.974 18.662 -2.688 RESID 5 (A): H 8.659 8.659 8.238 0.421 RESID 6 (A): N 123.734 123.734 120.205 3.529 RESID 6 (A): HA 4.216 4.216 4.032 0.184 RESID 6 (A): CA 52.272 52.272 55.324 -3.052 RESID 6 (A): CB 15.389 15.389 18.044 -2.655 RESID 6 (A): H 8.009 8.009 8.310 -0.301 RESID 7 (K): N 123.118 123.118 119.545 3.573 RESID 7 (K): HA 4.025 4.025 4.118 -0.093 RESID 7 (K): CA 57.834 57.834 58.633 -0.799 RESID 7 (K): CB 29.732 29.732 32.592 -2.860 RESID 7 (K): H 8.737 8.737 7.558 1.179 RESID 8 (F): N 120.604 120.604 121.347 -0.743 RESID 8 (F): HA 4.388 4.388 4.090 0.298 RESID 8 (F): CA 59.298 59.298 61.004 -1.706 RESID 8 (F): CB 36.465 36.465 38.604 -2.139 RESID 8 (F): H 8.058 8.058 8.573 -0.515 RESID 9 (E): N 119.978 119.978 119.967 0.011 RESID 9 (E): HA 3.742 3.742 3.113 0.629 RESID 9 (E): CA 58.127 58.127 59.787 -1.660 RESID 9 (E): CB 35.001 35.001 29.271 5.730 RESID 9 (E): H 7.922 7.922 8.504 -0.582 RESID 10 (R): N 120.914 120.914 114.806 6.108 RESID 10 (R): HA 4.197 4.197 4.028 0.169 RESID 10 (R): CA 56.663 56.663 57.689 -1.026 RESID 10 (R): CB 27.683 27.683 29.914 -2.231 RESID 10 (R): H 8.323 8.323 8.056 0.267 RESID 11 (Q): N 112.201 112.201 113.232 -1.031 RESID 11 (Q): HA 3.787 3.787 4.262 -0.475 RESID 11 (Q): CA 55.492 55.492 56.088 -0.596 RESID 11 (Q): CB 26.805 26.805 29.851 -3.046 RESID 11 (Q): H 8.425 8.425 7.454 0.971 RESID 12 (H): N 106.607 106.607 117.869 -11.262 RESID 12 (H): HA 4.943 4.943 4.386 0.557 RESID 12 (H): CA 52.272 52.272 56.045 -3.773 RESID 12 (H): CB 27.680 27.680 33.417 -5.737 RESID 12 (H): H 7.708 7.708 8.019 -0.311 RESID 13 (M): N 117.217 117.217 120.315 -3.098 RESID 13 (M): HA 5.460 5.460 4.671 0.789 RESID 13 (M): CA 50.516 50.516 54.327 -3.811 RESID 13 (M): CB 27.098 27.098 34.056 -6.958 RESID 13 (M): H 8.037 8.037 8.180 -0.143 RESID 14 (D): N 123.910 123.910 124.968 -1.058 RESID 14 (D): HA 5.024 5.024 4.956 0.068 RESID 14 (D): CA 51.101 51.101 52.735 -1.634 RESID 14 (D): CB 37.636 37.636 45.139 -7.503 RESID 14 (D): H 8.805 8.805 8.866 -0.061 RESID 15 (S): N 121.832 121.832 114.707 7.125 RESID 15 (S): HA 4.202 4.202 4.805 -0.603 RESID 15 (S): CA 58.127 58.127 56.767 1.360 RESID 15 (S): CB 61.347 61.347 64.695 -3.348 RESID 15 (S): H 8.943 8.943 8.545 0.398 RESID 16 (G): N 111.703 111.703 111.694 0.009 RESID 16 (G): CA 42.905 42.905 46.003 -3.098 RESID 16 (G): H 8.586 8.586 8.616 -0.030 RESID 17 (N): N 119.334 119.334 117.187 2.147 RESID 17 (N): HA 4.660 4.660 4.196 0.464 RESID 17 (N): CA 50.223 50.223 53.488 -3.265 RESID 17 (N): CB 37.346 37.346 36.852 0.494 RESID 17 (N): H 7.983 7.983 7.669 0.314 RESID 18 (S): N 117.557 117.557 116.911 0.646 RESID 18 (S): HA 4.187 4.187 4.810 -0.623 RESID 18 (S): CA 53.443 53.443 55.925 -2.482 RESID 18 (S): CB 60.468 60.468 65.070 -4.603 RESID 18 (S): H 8.291 8.291 8.029 0.262 RESID 19 (P): HA 4.204 4.204 4.640 -0.436 RESID 19 (P): CA 60.468 60.468 63.278 -2.810 RESID 19 (P): CB 29.147 29.147 29.770 -0.623 RESID 20 (S): N 115.589 115.589 116.821 -1.232 RESID 20 (S): HA 4.370 4.370 4.514 -0.144 RESID 20 (S): CA 54.907 54.907 58.350 -3.443 RESID 20 (S): CB 61.347 61.347 63.718 -2.372 RESID 20 (S): H 8.118 8.118 8.383 -0.265 RESID 21 (S): N 118.787 118.787 118.933 -0.146 RESID 21 (S): HA 4.398 4.398 3.783 0.615 RESID 21 (S): CA 56.370 56.370 59.095 -2.725 RESID 21 (S): CB 61.639 61.639 62.992 -1.353 RESID 21 (S): H 8.406 8.406 8.321 0.085 RESID 22 (S): N 116.967 116.967 114.665 2.302 RESID 22 (S): HA 4.579 4.579 4.437 0.142 RESID 22 (S): CA 56.076 56.076 57.147 -1.071 RESID 22 (S): CB 61.054 61.054 63.398 -2.344 RESID 22 (S): H 8.278 8.278 7.705 0.573 RESID 23 (S): N 119.166 119.166 118.822 0.344 RESID 23 (S): HA 4.520 4.520 4.030 0.490 RESID 23 (S): CA 57.956 57.956 60.799 -2.843 RESID 23 (S): CB 61.639 61.639 62.976 -1.337 RESID 23 (S): H 8.376 8.376 8.675 -0.299 RESID 24 (N): N 120.511 120.511 121.440 -0.929 RESID 24 (N): HA 4.940 4.940 4.346 0.594 RESID 24 (N): CA 50.516 50.516 56.445 -5.929 RESID 24 (N): CB 36.758 36.758 37.481 -0.723 RESID 24 (N): H 8.483 8.483 8.270 0.213 RESID 25 (Y): N 121.549 121.549 118.632 2.917 RESID 25 (Y): HA 3.941 3.941 4.202 -0.261 RESID 25 (Y): CA 59.883 59.883 59.511 0.372 RESID 25 (Y): CB 36.465 36.465 36.850 -0.385 RESID 25 (Y): H 7.765 7.765 7.388 0.377 RESID 26 (C): N 115.301 115.301 119.784 -4.483 RESID 26 (C): HA 3.784 3.784 3.489 0.295 RESID 26 (C): CA 59.005 59.005 63.625 -4.620 RESID 26 (C): CB 37.636 37.636 25.834 11.802 RESID 26 (C): H 7.800 7.800 8.052 -0.252 RESID 27 (N): N 120.386 120.386 117.762 2.624 RESID 27 (N): HA 4.376 4.376 4.439 -0.063 RESID 27 (N): CA 53.736 53.736 56.653 -2.917 RESID 27 (N): CB 34.416 34.416 38.353 -3.937 RESID 27 (N): H 7.774 7.774 8.072 -0.298 RESID 28 (L): N 120.114 120.114 122.368 -2.254 RESID 28 (L): HA 4.085 4.085 4.058 0.027 RESID 28 (L): CA 55.199 55.199 58.440 -3.241 RESID 28 (L): CB 39.978 39.978 41.349 -1.371 RESID 28 (L): H 7.434 7.434 8.704 -1.270 RESID 29 (M): N 118.101 118.101 118.352 -0.251 RESID 29 (M): HA 4.189 4.189 4.064 0.125 RESID 29 (M): CA 53.443 53.443 59.045 -5.602 RESID 29 (M): CB 28.269 28.269 32.713 -4.444 RESID 29 (M): H 8.474 8.474 8.220 0.254 RESID 30 (M): N 116.980 116.980 119.232 -2.252 RESID 30 (M): HA 4.308 4.308 4.095 0.213 RESID 30 (M): CA 54.614 54.614 58.701 -4.087 RESID 30 (M): CB 27.098 27.098 31.077 -3.979 RESID 30 (M): H 8.672 8.672 8.495 0.177 RESID 31 (C): N 116.217 116.217 119.698 -3.481 RESID 31 (C): HA 4.713 4.713 4.176 0.537 RESID 31 (C): CA 55.786 55.786 62.302 -6.516 RESID 31 (C): CB 39.392 39.392 27.873 11.519 RESID 31 (C): H 6.592 6.592 8.488 -1.896 RESID 32 (C): N 124.056 124.056 118.131 5.925 RESID 32 (C): HA 4.410 4.410 4.091 0.319 RESID 32 (C): CA 56.078 56.078 62.457 -6.379 RESID 32 (C): CB 37.343 37.343 27.896 9.447 RESID 32 (C): H 9.448 9.448 8.633 0.815 RESID 33 (R): N 116.829 116.829 119.974 -3.145 RESID 33 (R): HA 4.467 4.467 4.207 0.260 RESID 33 (R): CA 50.809 50.809 57.390 -6.581 RESID 33 (R): CB 26.220 26.220 30.601 -4.380 RESID 33 (R): H 8.099 8.099 8.215 -0.116 RESID 34 (K): N 111.068 111.068 117.424 -6.356 RESID 34 (K): HA 4.360 4.360 4.196 0.164 RESID 34 (K): CA 54.321 54.321 57.148 -2.828 RESID 34 (K): CB 25.634 25.634 30.047 -4.413 RESID 34 (K): H 7.690 7.690 8.153 -0.463 RESID 35 (M): N 116.639 116.639 115.548 1.091 RESID 35 (M): HA 4.749 4.749 4.320 0.429 RESID 35 (M): CA 53.443 53.443 58.127 -4.684 RESID 35 (M): CB 30.903 30.903 32.729 -1.826 RESID 35 (M): H 8.195 8.195 8.548 -0.353 RESID 36 (T): N 107.641 107.641 113.094 -5.453 RESID 36 (T): HA 5.292 5.292 4.711 0.581 RESID 36 (T): CA 58.127 58.127 61.426 -3.299 RESID 36 (T): CB 66.030 66.030 67.151 -1.121 RESID 36 (T): H 7.562 7.562 8.102 -0.540 RESID 37 (Q): N 121.079 121.079 121.649 -0.570 RESID 37 (Q): HA 4.554 4.554 4.396 0.158 RESID 37 (Q): CA 52.858 52.858 55.709 -2.851 RESID 37 (Q): CB 26.220 26.220 28.486 -2.266 RESID 37 (Q): H 7.334 7.334 8.199 -0.865 RESID 38 (G): N 118.390 118.390 115.740 2.650 RESID 38 (G): CA 43.783 43.783 46.126 -2.343 RESID 38 (G): H 8.345 8.345 8.694 -0.349 RESID 39 (K): N 116.961 116.961 117.684 -0.723 RESID 39 (K): HA 3.555 3.555 3.445 0.110 RESID 39 (K): CA 52.272 52.272 54.353 -2.081 RESID 39 (K): CB 31.196 31.196 35.507 -4.311 RESID 39 (K): H 7.222 7.222 7.813 -0.591 RESID 40 (C): N 119.480 119.480 117.921 1.559 RESID 40 (C): HA 4.787 4.787 4.697 0.090 RESID 40 (C): CA 50.809 50.809 57.056 -6.247 RESID 40 (C): CB 34.101 34.101 30.205 3.896 RESID 40 (C): H 8.891 8.891 8.437 0.454 RESID 41 (K): N 130.320 130.320 124.983 5.337 RESID 41 (K): HA 4.550 4.550 4.742 -0.192 RESID 41 (K): CA 53.443 53.443 53.345 0.098 RESID 41 (K): CB 31.489 31.489 33.112 -1.623 RESID 41 (K): H 7.902 7.902 8.577 -0.675 RESID 42 (P): HA 4.600 4.600 4.334 0.266 RESID 42 (P): CA 63.981 63.981 64.262 -0.281 RESID 42 (P): CB 29.732 29.732 32.247 -2.515 RESID 43 (V): N 111.738 111.738 110.900 0.838 RESID 43 (V): HA 5.302 5.302 5.086 0.216 RESID 43 (V): CA 56.663 56.663 59.135 -2.472 RESID 43 (V): CB 32.952 32.952 34.822 -1.870 RESID 43 (V): H 6.967 6.967 7.393 -0.426 RESID 44 (N): N 120.558 120.558 124.523 -3.965 RESID 44 (N): HA 4.770 4.770 4.945 -0.175 RESID 44 (N): CA 51.687 51.687 52.898 -1.210 RESID 44 (N): CB 41.734 41.734 41.499 0.235 RESID 44 (N): H 8.741 8.741 9.179 -0.438 RESID 45 (T): N 120.658 120.658 118.271 2.387 RESID 45 (T): HA 5.142 5.142 4.232 0.910 RESID 45 (T): CA 59.005 59.005 62.366 -3.361 RESID 45 (T): CB 68.079 68.079 68.538 -0.459 RESID 45 (T): H 6.938 6.938 8.046 -1.108 RESID 46 (F): N 125.168 125.168 126.731 -1.563 RESID 46 (F): HA 4.916 4.916 4.365 0.551 RESID 46 (F): CA 54.321 54.321 56.721 -2.400 RESID 46 (F): CB 26.692 26.692 39.050 -12.358 RESID 46 (F): H 9.318 9.318 9.040 0.278 RESID 47 (V): N 121.430 121.430 122.782 -1.352 RESID 47 (V): HA 4.212 4.212 3.825 0.387 RESID 47 (V): CA 59.280 59.280 63.467 -4.187 RESID 47 (V): CB 30.025 30.025 31.960 -1.935 RESID 47 (V): H 9.333 9.333 8.791 0.542 RESID 48 (H): N 125.243 125.243 124.648 0.595 RESID 48 (H): HA 5.314 5.314 5.094 0.220 RESID 48 (H): CA 51.979 51.979 55.074 -3.095 RESID 48 (H): CB 25.634 25.634 29.811 -4.177 RESID 48 (H): H 8.772 8.772 9.023 -0.251 RESID 49 (E): N 117.070 117.070 121.815 -4.745 RESID 49 (E): HA 4.763 4.763 4.677 0.086 RESID 49 (E): CA 51.101 51.101 55.219 -4.118 RESID 49 (E): CB 28.269 28.269 33.699 -5.430 RESID 49 (E): H 6.558 6.558 7.799 -1.241 RESID 50 (S): N 117.468 117.468 117.440 0.028 RESID 50 (S): HA 4.240 4.240 4.781 -0.541 RESID 50 (S): CA 55.199 55.199 57.486 -2.287 RESID 50 (S): CB 61.932 61.932 64.073 -2.141 RESID 50 (S): H 9.589 9.589 8.609 0.980 RESID 51 (L): N 124.046 124.046 129.287 -5.241 RESID 51 (L): HA 4.088 4.088 3.969 0.119 RESID 51 (L): CA 55.785 55.785 58.822 -3.037 RESID 51 (L): CB 38.514 38.514 42.085 -3.571 RESID 51 (L): H 8.783 8.783 9.073 -0.290 RESID 52 (A): N 120.494 120.494 119.173 1.321 RESID 52 (A): HA 3.959 3.959 3.907 0.052 RESID 52 (A): CA 52.858 52.858 54.978 -2.120 RESID 52 (A): CB 15.682 15.682 17.868 -2.186 RESID 52 (A): H 8.462 8.462 8.153 0.309 RESID 53 (D): N 120.265 120.265 119.617 0.648 RESID 53 (D): HA 4.372 4.372 4.512 -0.140 RESID 53 (D): CA 54.907 54.907 56.727 -1.820 RESID 53 (D): CB 37.050 37.050 40.824 -3.774 RESID 53 (D): H 7.835 7.835 7.758 0.077 RESID 54 (V): N 121.771 121.771 120.327 1.444 RESID 54 (V): HA 3.703 3.703 3.601 0.102 RESID 54 (V): CA 64.274 64.274 66.850 -2.576 RESID 54 (V): CB 29.147 29.147 31.320 -2.173 RESID 54 (V): H 7.879 7.879 8.430 -0.551 RESID 55 (K): N 119.973 119.973 119.516 0.457 RESID 55 (K): HA 3.641 3.641 3.974 -0.333 RESID 55 (K): CA 57.839 57.839 59.434 -1.595 RESID 55 (K): CB 29.732 29.732 32.376 -2.644 RESID 55 (K): H 9.000 9.000 8.397 0.603 RESID 56 (A): N 120.213 120.213 121.119 -0.906 RESID 56 (A): HA 4.015 4.015 4.110 -0.095 RESID 56 (A): CA 51.394 51.394 54.609 -3.215 RESID 56 (A): CB 14.803 14.803 18.536 -3.733 RESID 56 (A): H 7.534 7.534 7.677 -0.143 RESID 57 (V): N 121.006 121.006 119.517 1.489 RESID 57 (V): HA 3.203 3.203 3.783 -0.580 RESID 57 (V): CA 63.396 63.396 66.772 -3.376 RESID 57 (V): CB 28.561 28.561 30.493 -1.932 RESID 57 (V): H 7.575 7.575 8.397 -0.822 RESID 58 (C): N 113.037 113.037 119.171 -6.134 RESID 58 (C): HA 3.520 3.520 3.854 -0.334 RESID 58 (C): CA 51.979 51.979 62.268 -10.289 RESID 58 (C): CB 36.465 36.465 26.556 9.909 RESID 58 (C): H 6.809 6.809 7.945 -1.136 RESID 59 (S): N 113.164 113.164 112.090 1.074 RESID 59 (S): HA 4.569 4.569 4.591 -0.022 RESID 59 (S): CA 55.785 55.785 58.189 -2.404 RESID 59 (S): CB 61.054 61.054 63.488 -2.434 RESID 59 (S): H 7.480 7.480 8.043 -0.563 RESID 60 (Q): N 124.351 124.351 121.205 3.146 RESID 60 (Q): HA 4.599 4.599 4.354 0.245 RESID 60 (Q): CA 52.565 52.565 57.896 -5.331 RESID 60 (Q): CB 22.414 22.414 30.136 -7.722 RESID 60 (Q): H 7.702 7.702 8.052 -0.350 RESID 61 (K): N 122.353 122.353 119.406 2.947 RESID 61 (K): HA 4.261 4.261 4.562 -0.301 RESID 61 (K): CA 54.614 54.614 54.841 -0.227 RESID 61 (K): CB 31.489 31.489 34.055 -2.566 RESID 61 (K): H 7.540 7.540 7.924 -0.384 RESID 62 (K): N 129.878 129.878 127.657 2.221 RESID 62 (K): HA 4.050 4.050 4.320 -0.270 RESID 62 (K): CA 54.907 54.907 57.329 -2.422 RESID 62 (K): CB 30.318 30.318 32.548 -2.230 RESID 62 (K): H 8.408 8.408 8.697 -0.289 RESID 63 (V): N 121.631 121.631 123.069 -1.438 RESID 63 (V): HA 4.516 4.516 4.564 -0.048 RESID 63 (V): CA 56.663 56.663 59.329 -2.666 RESID 63 (V): CB 33.538 33.538 35.169 -1.631 RESID 63 (V): H 8.317 8.317 8.710 -0.393 RESID 64 (T): N 116.885 116.885 116.435 0.450 RESID 64 (T): HA 4.296 4.296 4.443 -0.147 RESID 64 (T): CA 60.468 60.468 62.133 -1.665 RESID 64 (T): CB 67.201 67.201 69.321 -2.120 RESID 64 (T): H 7.965 7.965 8.028 -0.063 RESID 65 (C): N 124.789 124.789 125.276 -0.487 RESID 65 (C): HA 4.407 4.407 4.256 0.151 RESID 65 (C): CA 51.101 51.101 58.972 -7.871 RESID 65 (C): CB 36.465 36.465 27.888 8.577 RESID 65 (C): H 8.790 8.790 8.867 -0.077 RESID 66 (K): N 128.070 128.070 123.895 4.175 RESID 66 (K): HA 3.993 3.993 4.094 -0.101 RESID 66 (K): CA 56.663 56.663 57.542 -0.880 RESID 66 (K): CB 28.854 28.854 30.316 -1.462 RESID 66 (K): H 10.959 10.959 8.717 2.242 RESID 67 (D): N 117.000 117.000 121.007 -4.007 RESID 67 (D): HA 4.459 4.459 4.544 -0.085 RESID 67 (D): CA 50.809 50.809 54.993 -4.184 RESID 67 (D): CB 37.636 37.636 40.942 -3.306 RESID 67 (D): H 8.021 8.021 8.556 -0.535 RESID 68 (G): N 108.831 108.831 108.241 0.590 RESID 68 (G): CA 42.612 42.612 44.713 -2.101 RESID 68 (G): H 8.029 8.029 8.508 -0.479 RESID 69 (Q): N 120.061 120.061 120.120 -0.059 RESID 69 (Q): HA 4.357 4.357 4.170 0.187 RESID 69 (Q): CA 54.264 54.264 57.559 -3.296 RESID 69 (Q): CB 27.683 27.683 29.514 -1.831 RESID 69 (Q): H 8.115 8.115 9.169 -1.054 RESID 70 (T): N 112.531 112.531 114.049 -1.518 RESID 70 (T): HA 4.475 4.475 4.218 0.257 RESID 70 (T): CA 58.712 58.712 61.903 -3.191 RESID 70 (T): CB 67.201 67.201 69.564 -2.363 RESID 70 (T): H 8.553 8.553 8.079 0.474 RESID 71 (N): N 119.619 119.619 119.364 0.255 RESID 71 (N): HA 4.847 4.847 4.632 0.215 RESID 71 (N): CA 50.516 50.516 52.360 -1.844 RESID 71 (N): CB 35.587 35.587 39.725 -4.138 RESID 71 (N): H 8.219 8.219 8.359 -0.140 RESID 72 (C): N 118.100 118.100 122.938 -4.838 RESID 72 (C): HA 5.424 5.424 4.913 0.511 RESID 72 (C): CA 56.956 56.956 57.901 -0.945 RESID 72 (C): CB 43.198 43.198 29.091 14.107 RESID 72 (C): H 7.477 7.477 7.916 -0.439 RESID 73 (Y): N 119.843 119.843 121.560 -1.717 RESID 73 (Y): HA 5.121 5.121 4.971 0.150 RESID 73 (Y): CA 55.199 55.199 56.470 -1.271 RESID 73 (Y): CB 41.441 41.441 39.705 1.736 RESID 73 (Y): H 8.983 8.983 9.474 -0.491 RESID 74 (Q): N 123.174 123.174 125.432 -2.258 RESID 74 (Q): HA 5.408 5.408 4.865 0.543 RESID 74 (Q): CA 49.930 49.930 55.066 -5.136 RESID 74 (Q): H 9.477 9.477 9.059 0.418 RESID 75 (S): N 122.742 122.742 122.083 0.659 RESID 75 (S): HA 4.679 4.679 4.444 0.235 RESID 75 (S): CA 55.764 55.764 59.650 -3.886 RESID 75 (S): CB 62.424 62.424 64.228 -1.804 RESID 75 (S): H 9.286 9.286 8.805 0.481 RESID 76 (K): N 127.293 127.293 125.774 1.519 RESID 76 (K): HA 4.202 4.202 4.029 0.173 RESID 76 (K): CA 56.370 56.370 58.956 -2.586 RESID 76 (K): CB 30.318 30.318 32.370 -2.052 RESID 76 (K): H 8.938 8.938 9.334 -0.396 RESID 77 (S): N 114.297 114.297 111.592 2.705 RESID 77 (S): HA 4.888 4.888 4.868 0.020 RESID 77 (S): CA 53.736 53.736 56.737 -3.001 RESID 77 (S): CB 62.810 62.810 65.585 -2.775 RESID 77 (S): H 8.592 8.592 7.717 0.875 RESID 78 (T): N 113.859 113.859 112.914 0.945 RESID 78 (T): HA 3.254 3.254 4.108 -0.854 RESID 78 (T): CA 59.883 59.883 63.096 -3.213 RESID 78 (T): CB 66.908 66.908 69.086 -2.178 RESID 78 (T): H 8.134 8.134 8.240 -0.106 RESID 79 (M): N 121.299 121.299 121.673 -0.374 RESID 79 (M): HA 4.643 4.643 4.791 -0.148 RESID 79 (M): CA 52.858 52.858 54.556 -1.698 RESID 79 (M): CB 34.416 34.416 37.649 -3.233 RESID 79 (M): H 8.508 8.508 8.705 -0.197 RESID 80 (R): N 122.767 122.767 121.198 1.569 RESID 80 (R): HA 4.376 4.376 4.685 -0.309 RESID 80 (R): CA 54.907 54.907 56.020 -1.113 RESID 80 (R): CB 27.391 27.391 30.190 -2.799 RESID 80 (R): H 9.508 9.508 9.622 -0.114 RESID 81 (I): N 120.594 120.594 123.638 -3.044 RESID 81 (I): HA 5.284 5.284 4.718 0.566 RESID 81 (I): CA 56.663 56.663 59.983 -3.320 RESID 81 (I): CB 39.978 39.978 41.544 -1.566 RESID 81 (I): H 8.645 8.645 9.328 -0.683 RESID 82 (T): N 119.200 119.200 117.486 1.714 RESID 82 (T): HA 5.020 5.020 4.912 0.108 RESID 82 (T): CA 60.176 60.176 60.195 -0.019 RESID 82 (T): CB 68.372 68.372 68.632 -0.260 RESID 82 (T): H 9.256 9.256 8.835 0.421 RESID 83 (D): N 127.841 127.841 126.566 1.275 RESID 83 (D): HA 5.029 5.029 4.625 0.404 RESID 83 (D): CA 51.101 51.101 55.679 -4.578 RESID 83 (D): CB 40.563 40.563 43.195 -2.632 RESID 83 (D): H 9.241 9.241 8.776 0.465 RESID 84 (C): N 122.123 122.123 121.478 0.645 RESID 84 (C): HA 5.940 5.940 5.345 0.595 RESID 84 (C): CA 49.345 49.345 57.808 -8.463 RESID 84 (C): CB 36.465 36.465 29.882 6.583 RESID 84 (C): H 8.808 8.808 8.903 -0.095 RESID 85 (R): N 122.200 122.200 127.160 -4.960 RESID 85 (R): HA 5.412 5.412 5.390 0.022 RESID 85 (R): CA 52.272 52.272 54.352 -2.079 RESID 85 (R): CB 30.903 30.903 35.324 -4.421 RESID 85 (R): H 8.204 8.204 9.425 -1.221 RESID 86 (E): N 128.674 128.674 126.530 2.144 RESID 86 (E): HA 4.288 4.288 4.316 -0.028 RESID 86 (E): CA 55.199 55.199 57.417 -2.218 RESID 86 (E): CB 29.732 29.732 30.236 -0.504 RESID 86 (E): H 8.762 8.762 8.498 0.264 RESID 87 (T): N 115.660 115.660 117.123 -1.463 RESID 87 (T): HA 4.507 4.507 4.526 -0.019 RESID 87 (T): CA 58.127 58.127 60.643 -2.516 RESID 87 (T): CB 68.665 68.665 71.001 -2.336 RESID 87 (T): H 8.118 8.118 9.044 -0.926 RESID 88 (G): N 107.768 107.768 108.378 -0.610 RESID 88 (G): CA 43.490 43.490 46.072 -2.582 RESID 88 (G): H 8.774 8.774 8.302 0.472 RESID 89 (S): N 112.931 112.931 113.689 -0.758 RESID 89 (S): HA 4.503 4.503 4.121 0.382 RESID 89 (S): CA 55.199 55.199 58.539 -3.340 RESID 89 (S): CB 61.054 61.054 62.380 -1.326 RESID 89 (S): H 7.597 7.597 8.302 -0.705 RESID 90 (S): N 118.245 118.245 114.931 3.314 RESID 90 (S): HA 3.943 3.943 4.218 -0.275 RESID 90 (S): CA 56.370 56.370 59.178 -2.808 RESID 90 (S): CB 60.468 60.468 63.909 -3.441 RESID 90 (S): H 6.989 6.989 7.833 -0.844 RESID 91 (K): N 129.777 129.777 125.776 4.001 RESID 91 (K): HA 4.431 4.431 4.586 -0.155 RESID 91 (K): CA 53.443 53.443 54.674 -1.231 RESID 91 (K): CB 31.489 31.489 32.878 -1.389 RESID 91 (K): H 7.527 7.527 8.619 -1.092 RESID 92 (Y): N 131.912 131.912 123.299 8.613 RESID 92 (Y): HA 3.718 3.718 4.308 -0.590 RESID 92 (Y): CA 56.078 56.078 57.862 -1.784 RESID 92 (Y): CB 35.880 35.880 38.298 -2.418 RESID 92 (Y): H 9.290 9.290 8.305 0.985 RESID 93 (P): HA 3.028 3.028 3.358 -0.330 RESID 93 (P): CA 61.347 61.347 63.196 -1.849 RESID 93 (P): CB 31.196 31.196 31.991 -0.795 RESID 94 (N): N 130.934 130.934 120.467 10.467 RESID 94 (N): HA 4.943 4.943 4.731 0.212 RESID 94 (N): CA 49.630 49.630 53.146 -3.516 RESID 94 (N): CB 35.001 35.001 37.462 -2.461 RESID 94 (N): H 8.823 8.823 8.308 0.515 RESID 95 (C): N 122.402 122.402 117.115 5.287 RESID 95 (C): HA 4.840 4.840 4.524 0.316 RESID 95 (C): CA 50.516 50.516 57.724 -7.208 RESID 95 (C): CB 35.880 35.880 27.859 8.021 RESID 95 (C): H 7.687 7.687 8.104 -0.417 RESID 96 (A): N 129.346 129.346 127.356 1.990 RESID 96 (A): HA 4.746 4.746 4.739 0.007 RESID 96 (A): CA 49.052 49.052 50.658 -1.606 RESID 96 (A): CB 19.194 19.194 19.601 -0.407 RESID 96 (A): H 8.634 8.634 8.542 0.092 RESID 97 (Y): N 118.353 118.353 122.982 -4.629 RESID 97 (Y): HA 4.904 4.904 5.110 -0.206 RESID 97 (Y): CA 55.785 55.785 58.941 -3.156 RESID 97 (Y): CB 41.441 41.441 39.740 1.701 RESID 97 (Y): H 9.368 9.368 8.556 0.812 RESID 98 (K): N 125.559 125.559 123.502 2.057 RESID 98 (K): HA 4.743 4.743 4.681 0.062 RESID 98 (K): CA 52.565 52.565 53.780 -1.215 RESID 98 (K): CB 31.489 31.489 36.214 -4.725 RESID 98 (K): H 9.427 9.427 9.197 0.230 RESID 99 (T): N 126.667 126.667 119.822 6.845 RESID 99 (T): HA 5.243 5.243 5.169 0.074 RESID 99 (T): CA 60.176 60.176 61.195 -1.019 RESID 99 (T): CB 68.665 68.665 70.484 -1.819 RESID 99 (T): H 9.055 9.055 8.422 0.633 RESID 100 (T): N 124.517 124.517 120.077 4.440 RESID 100 (T): HA 4.637 4.637 4.525 0.112 RESID 100 (T): CA 59.883 59.883 61.710 -1.827 RESID 100 (T): CB 68.372 68.372 70.587 -2.215 RESID 100 (T): H 8.855 8.855 8.873 -0.018 RESID 101 (Q): N 128.586 128.586 129.045 -0.459 RESID 101 (Q): HA 5.180 5.180 4.914 0.266 RESID 101 (Q): CA 53.150 53.150 55.531 -2.381 RESID 101 (Q): CB 27.098 27.098 29.433 -2.334 RESID 101 (Q): H 8.823 8.823 8.719 0.104 RESID 102 (V): N 121.495 121.495 121.687 -0.192 RESID 102 (V): HA 4.639 4.639 4.704 -0.065 RESID 102 (V): CA 57.834 57.834 59.779 -1.945 RESID 102 (V): CB 34.123 34.123 35.221 -1.099 RESID 102 (V): H 8.643 8.643 9.076 -0.433 RESID 103 (E): N 122.031 122.031 118.711 3.320 RESID 103 (E): HA 5.400 5.400 5.331 0.069 RESID 103 (E): CA 52.565 52.565 54.650 -2.085 RESID 103 (E): CB 28.269 28.269 31.800 -3.531 RESID 103 (E): H 8.068 8.068 8.453 -0.385 RESID 104 (K): N 122.283 122.283 122.579 -0.296 RESID 104 (K): HA 4.795 4.795 4.616 0.179 RESID 104 (K): CA 51.979 51.979 54.498 -2.519 RESID 104 (K): CB 37.050 37.050 37.001 0.049 RESID 104 (K): H 8.336 8.336 8.841 -0.505 RESID 105 (H): N 119.366 119.366 119.997 -0.631 RESID 105 (H): HA 4.407 4.407 4.851 -0.444 RESID 105 (H): CA 54.321 54.321 56.197 -1.876 RESID 105 (H): CB 25.341 25.341 28.892 -3.551 RESID 105 (H): H 9.202 9.202 8.669 0.533 RESID 106 (I): N 114.175 114.175 120.013 -5.838 RESID 106 (I): HA 4.997 4.997 4.187 0.810 RESID 106 (I): CA 57.541 57.541 62.600 -5.059 RESID 106 (I): CB 38.807 38.807 38.556 0.251 RESID 106 (I): H 8.447 8.447 8.457 -0.010 RESID 107 (I): N 122.400 122.400 125.483 -3.083 RESID 107 (I): HA 5.296 5.296 4.800 0.496 RESID 107 (I): CA 57.541 57.541 58.731 -1.190 RESID 107 (I): CB 36.758 36.758 36.923 -0.165 RESID 107 (I): H 8.314 8.314 8.936 -0.622 RESID 108 (V): N 118.187 118.187 123.970 -5.783 RESID 108 (V): HA 4.888 4.888 4.689 0.199 RESID 108 (V): CA 55.199 55.199 59.366 -4.167 RESID 108 (V): CB 32.074 32.074 33.822 -1.748 RESID 108 (V): H 8.907 8.907 9.218 -0.311 RESID 109 (A): N 122.660 122.660 122.336 0.324 RESID 109 (A): HA 5.296 5.296 5.258 0.038 RESID 109 (A): CA 48.174 48.174 50.076 -1.902 RESID 109 (A): CB 19.194 19.194 20.868 -1.674 RESID 109 (A): H 8.706 8.706 8.505 0.202 RESID 110 (C): N 120.404 120.404 123.468 -3.064 RESID 110 (C): HA 5.680 5.680 5.495 0.185 RESID 110 (C): CA 53.443 53.443 56.797 -3.354 RESID 110 (C): CB 47.003 47.003 29.649 17.354 RESID 110 (C): H 8.797 8.797 9.159 -0.362 RESID 111 (G): N 111.123 111.123 111.614 -0.491 RESID 111 (G): CA 42.905 42.905 45.701 -2.796 RESID 111 (G): H 9.107 9.107 8.605 0.502 RESID 112 (G): N 107.554 107.554 107.469 0.085 RESID 112 (G): CA 40.856 40.856 44.970 -4.114 RESID 112 (G): H 8.206 8.206 8.232 -0.026 RESID 113 (K): N 118.578 118.578 119.965 -1.387 RESID 113 (K): HA 4.384 4.384 4.132 0.252 RESID 113 (K): CA 51.100 51.100 55.494 -4.394 RESID 113 (K): CB 32.367 32.367 32.001 0.366 RESID 113 (K): H 7.774 7.774 8.105 -0.331 RESID 114 (P): HA 4.615 4.615 4.493 0.122 RESID 114 (P): C 3.597 3.597 176.002 -172.405 RESID 114 (P): CA 60.448 60.448 61.757 -1.309 RESID 114 (P): CB 31.781 31.781 32.380 -0.599 RESID 115 (S): N 116.201 116.201 116.486 -0.285 RESID 115 (S): HA 3.954 3.954 4.285 -0.331 RESID 115 (S): CA 56.078 56.078 58.547 -2.469 RESID 115 (S): CB 60.761 60.761 62.064 -1.303 RESID 115 (S): H 8.201 8.201 8.291 -0.090 RESID 116 (V): N 120.540 120.540 116.243 4.297 RESID 116 (V): HA 4.858 4.858 4.726 0.132 RESID 116 (V): CA 56.078 56.078 57.541 -1.463 RESID 116 (V): CB 31.196 31.196 33.774 -2.578 RESID 116 (V): H 8.511 8.511 7.860 0.651 RESID 117 (P): HA 4.508 4.508 4.573 -0.065 RESID 117 (P): CA 60.468 60.468 62.979 -2.511 RESID 117 (P): CB 27.391 27.391 32.223 -4.832 RESID 118 (V): N 111.972 111.972 114.899 -2.927 RESID 118 (V): HA 4.532 4.532 4.311 0.221 RESID 118 (V): CA 58.419 58.419 61.375 -2.956 RESID 118 (V): CB 31.781 31.781 33.169 -1.388 RESID 118 (V): H 8.927 8.927 8.780 0.147 RESID 119 (H): N 121.264 121.264 116.784 4.480 RESID 119 (H): HA 5.324 5.324 4.052 1.272 RESID 119 (H): CA 53.443 53.443 54.444 -1.001 RESID 119 (H): CB 30.025 30.025 34.126 -4.101 RESID 119 (H): H 7.616 7.616 7.639 -0.023 RESID 120 (F): HA 4.283 4.283 4.707 -0.424 RESID 120 (F): CA 55.785 55.785 56.530 -0.745 RESID 120 (F): CB 36.172 36.172 42.231 -6.059 RESID 121 (D): N 131.399 131.399 126.293 5.106 RESID 121 (D): HA 4.668 4.668 4.522 0.146 RESID 121 (D): CA 54.614 54.614 53.917 0.697 RESID 121 (D): CB 44.076 44.076 42.950 1.125 RESID 121 (D): H 8.644 8.644 8.628 0.016 RESID 122 (A): N 116.961 116.961 117.812 -0.851 RESID 122 (A): HA 4.491 4.491 4.190 0.301 RESID 122 (A): CA 49.345 49.345 51.358 -2.013 RESID 122 (A): CB 19.194 19.194 20.910 -1.716 RESID 122 (A): H 7.419 7.419 6.693 0.726 RESID 123 (S): N 112.579 112.579 115.144 -2.565 RESID 123 (S): HA 5.325 5.325 5.566 -0.241 RESID 123 (S): CA 54.321 54.321 57.647 -3.326 RESID 123 (S): CB 63.981 63.981 65.495 -1.514 RESID 123 (S): H 8.092 8.092 8.498 -0.406 N HA C CA CB H RESID 3 (S): 0.855 0.149 ----- -2.512 0.534 0.281 RESID 4 (A): 0.665 0.407 ----- -1.796 -1.676 0.757 RESID 5 (A): -1.212 0.122 ----- -2.836 -2.688 0.421 RESID 6 (A): 3.529 0.184 ----- -3.052 -2.655 -0.301 RESID 7 (K): 3.573 -0.093 ----- -0.799 -2.860 1.179 RESID 8 (F): -0.743 0.298 ----- -1.706 -2.139 -0.515 RESID 9 (E): 0.011 0.629 ----- -1.660 5.730 -0.582 RESID 10 (R): 6.108 0.169 ----- -1.026 -2.231 0.267 RESID 11 (Q): -1.031 -0.475 ----- -0.596 -3.046 0.971 RESID 12 (H): -11.262 0.557 ----- -3.773 -5.737 -0.311 RESID 13 (M): -3.098 0.789 ----- -3.811 -6.958 -0.143 RESID 14 (D): -1.058 0.068 ----- -1.634 -7.503 -0.061 RESID 15 (S): 7.125 -0.603 ----- 1.360 -3.348 0.398 RESID 16 (G): 0.009 ----- ----- -3.098 ----- -0.030 RESID 17 (N): 2.147 0.464 ----- -3.265 0.494 0.314 RESID 18 (S): 0.646 -0.623 ----- -2.482 -4.603 0.262 RESID 19 (P): ----- -0.436 ----- -2.810 -0.623 ----- RESID 20 (S): -1.232 -0.144 ----- -3.443 -2.372 -0.265 RESID 21 (S): -0.146 0.615 ----- -2.725 -1.353 0.085 RESID 22 (S): 2.302 0.142 ----- -1.071 -2.344 0.573 RESID 23 (S): 0.344 0.490 ----- -2.843 -1.337 -0.299 RESID 24 (N): -0.929 0.594 ----- -5.929 -0.723 0.213 RESID 25 (Y): 2.917 -0.261 ----- 0.372 -0.385 0.377 RESID 26 (C): -4.483 0.295 ----- -4.620 11.802 -0.252 RESID 27 (N): 2.624 -0.063 ----- -2.917 -3.937 -0.298 RESID 28 (L): -2.254 0.027 ----- -3.241 -1.371 -1.270 RESID 29 (M): -0.251 0.125 ----- -5.602 -4.444 0.254 RESID 30 (M): -2.252 0.213 ----- -4.087 -3.979 0.177 RESID 31 (C): -3.481 0.537 ----- -6.516 11.519 -1.896 RESID 32 (C): 5.925 0.319 ----- -6.379 9.447 0.815 RESID 33 (R): -3.145 0.260 ----- -6.581 -4.380 -0.116 RESID 34 (K): -6.356 0.164 ----- -2.828 -4.413 -0.463 RESID 35 (M): 1.091 0.429 ----- -4.684 -1.826 -0.353 RESID 36 (T): -5.453 0.581 ----- -3.299 -1.121 -0.540 RESID 37 (Q): -0.570 0.158 ----- -2.851 -2.266 -0.865 RESID 38 (G): 2.650 ----- ----- -2.343 ----- -0.349 RESID 39 (K): -0.723 0.110 ----- -2.081 -4.311 -0.591 RESID 40 (C): 1.559 0.090 ----- -6.247 3.896 0.454 RESID 41 (K): 5.337 -0.192 ----- 0.098 -1.623 -0.675 RESID 42 (P): ----- 0.266 ----- -0.281 -2.515 ----- RESID 43 (V): 0.838 0.216 ----- -2.472 -1.870 -0.426 RESID 44 (N): -3.965 -0.175 ----- -1.210 0.235 -0.438 RESID 45 (T): 2.387 0.910 ----- -3.361 -0.459 -1.108 RESID 46 (F): -1.563 0.551 ----- -2.400 -12.358 0.278 RESID 47 (V): -1.352 0.387 ----- -4.187 -1.935 0.542 RESID 48 (H): 0.595 0.220 ----- -3.095 -4.177 -0.251 RESID 49 (E): -4.745 0.086 ----- -4.118 -5.430 -1.241 RESID 50 (S): 0.028 -0.541 ----- -2.287 -2.141 0.980 RESID 51 (L): -5.241 0.119 ----- -3.037 -3.571 -0.290 RESID 52 (A): 1.321 0.052 ----- -2.120 -2.186 0.309 RESID 53 (D): 0.648 -0.140 ----- -1.820 -3.774 0.077 RESID 54 (V): 1.444 0.102 ----- -2.576 -2.173 -0.551 RESID 55 (K): 0.457 -0.333 ----- -1.595 -2.644 0.603 RESID 56 (A): -0.906 -0.095 ----- -3.215 -3.733 -0.143 RESID 57 (V): 1.489 -0.580 ----- -3.376 -1.932 -0.822 RESID 58 (C): -6.134 -0.334 ----- -10.289 9.909 -1.136 RESID 59 (S): 1.074 -0.022 ----- -2.404 -2.434 -0.563 RESID 60 (Q): 3.146 0.245 ----- -5.331 -7.722 -0.350 RESID 61 (K): 2.947 -0.301 ----- -0.227 -2.566 -0.384 RESID 62 (K): 2.221 -0.270 ----- -2.422 -2.230 -0.289 RESID 63 (V): -1.438 -0.048 ----- -2.666 -1.631 -0.393 RESID 64 (T): 0.450 -0.147 ----- -1.665 -2.120 -0.063 RESID 65 (C): -0.487 0.151 ----- -7.871 8.577 -0.077 RESID 66 (K): 4.175 -0.101 ----- -0.880 -1.462 2.242 RESID 67 (D): -4.007 -0.085 ----- -4.184 -3.306 -0.535 RESID 68 (G): 0.590 ----- ----- -2.101 ----- -0.479 RESID 69 (Q): -0.059 0.187 ----- -3.296 -1.831 -1.054 RESID 70 (T): -1.518 0.257 ----- -3.191 -2.363 0.474 RESID 71 (N): 0.255 0.215 ----- -1.844 -4.138 -0.140 RESID 72 (C): -4.838 0.511 ----- -0.945 14.107 -0.439 RESID 73 (Y): -1.717 0.150 ----- -1.271 1.736 -0.491 RESID 74 (Q): -2.258 0.543 ----- -5.136 ----- 0.418 RESID 75 (S): 0.659 0.235 ----- -3.886 -1.804 0.481 RESID 76 (K): 1.519 0.173 ----- -2.586 -2.052 -0.396 RESID 77 (S): 2.705 0.020 ----- -3.001 -2.775 0.875 RESID 78 (T): 0.945 -0.854 ----- -3.213 -2.178 -0.106 RESID 79 (M): -0.374 -0.148 ----- -1.698 -3.233 -0.197 RESID 80 (R): 1.569 -0.309 ----- -1.113 -2.799 -0.114 RESID 81 (I): -3.044 0.566 ----- -3.320 -1.566 -0.683 RESID 82 (T): 1.714 0.108 ----- -0.019 -0.260 0.421 RESID 83 (D): 1.275 0.404 ----- -4.578 -2.632 0.465 RESID 84 (C): 0.645 0.595 ----- -8.463 6.583 -0.095 RESID 85 (R): -4.960 0.022 ----- -2.079 -4.421 -1.221 RESID 86 (E): 2.144 -0.028 ----- -2.218 -0.504 0.264 RESID 87 (T): -1.463 -0.019 ----- -2.516 -2.336 -0.926 RESID 88 (G): -0.610 ----- ----- -2.582 ----- 0.472 RESID 89 (S): -0.758 0.382 ----- -3.340 -1.326 -0.705 RESID 90 (S): 3.314 -0.275 ----- -2.808 -3.441 -0.844 RESID 91 (K): 4.001 -0.155 ----- -1.231 -1.389 -1.092 RESID 92 (Y): 8.613 -0.590 ----- -1.784 -2.418 0.985 RESID 93 (P): ----- -0.330 ----- -1.849 -0.795 ----- RESID 94 (N): 10.467 0.212 ----- -3.516 -2.461 0.515 RESID 95 (C): 5.287 0.316 ----- -7.208 8.021 -0.417 RESID 96 (A): 1.990 0.007 ----- -1.606 -0.407 0.092 RESID 97 (Y): -4.629 -0.206 ----- -3.156 1.701 0.812 RESID 98 (K): 2.057 0.062 ----- -1.215 -4.725 0.230 RESID 99 (T): 6.845 0.074 ----- -1.019 -1.819 0.633 RESID 100 (T): 4.440 0.112 ----- -1.827 -2.215 -0.018 RESID 101 (Q): -0.459 0.266 ----- -2.381 -2.334 0.104 RESID 102 (V): -0.192 -0.065 ----- -1.945 -1.099 -0.433 RESID 103 (E): 3.320 0.069 ----- -2.085 -3.531 -0.385 RESID 104 (K): -0.296 0.179 ----- -2.519 0.049 -0.505 RESID 105 (H): -0.631 -0.444 ----- -1.876 -3.551 0.533 RESID 106 (I): -5.838 0.810 ----- -5.059 0.251 -0.010 RESID 107 (I): -3.083 0.496 ----- -1.190 -0.165 -0.622 RESID 108 (V): -5.783 0.199 ----- -4.167 -1.748 -0.311 RESID 109 (A): 0.324 0.038 ----- -1.902 -1.674 0.202 RESID 110 (C): -3.064 0.185 ----- -3.354 17.354 -0.362 RESID 111 (G): -0.491 ----- ----- -2.796 ----- 0.502 RESID 112 (G): 0.085 ----- ----- -4.114 ----- -0.026 RESID 113 (K): -1.387 0.252 ----- -4.394 0.366 -0.331 RESID 114 (P): ----- 0.122 -172.405 -1.309 -0.599 ----- RESID 115 (S): -0.285 -0.331 ----- -2.469 -1.303 -0.090 RESID 116 (V): 4.297 0.132 ----- -1.463 -2.578 0.651 RESID 117 (P): ----- -0.065 ----- -2.511 -4.832 ----- RESID 118 (V): -2.927 0.221 ----- -2.956 -1.388 0.147 RESID 119 (H): 4.480 1.272 ----- -1.001 -4.101 -0.023 RESID 120 (F): ----- -0.424 ----- -0.745 -6.059 ----- RESID 121 (D): 5.106 0.146 ----- 0.697 1.125 0.016 RESID 122 (A): -0.851 0.301 ----- -2.013 -1.716 0.726 RESID 123 (S): -2.565 -0.241 ----- -3.326 -1.514 -0.406 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 116 Average Difference: -0.149 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 119 Average Difference: -0.096 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 172.405 ppm Count: 1 Average Difference: 172.405 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.330 ppm Count: 122 Average Difference: 2.802 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 4.388 ppm Count: 115 Average Difference: 1.249 +/- 4.225 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 116 Average Difference: 0.085 +/- 0.601 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 126.119 126.119 121.472 4.647 RESID 2 (E): HA 4.370 4.370 4.565 -0.195 RESID 2 (E): CA 53.440 53.440 56.376 -2.936 RESID 2 (E): CB 29.147 29.147 30.734 -1.587 RESID 2 (E): H 8.448 8.448 8.609 -0.161 RESID 3 (S): N 124.530 124.530 119.003 5.527 RESID 3 (S): HA 4.500 4.500 4.601 -0.101 RESID 3 (S): CA 54.907 54.907 58.144 -3.237 RESID 3 (S): CB 62.511 62.511 63.666 -1.155 RESID 3 (S): H 8.755 8.755 8.711 0.044 RESID 4 (A): N 125.341 125.341 124.159 1.182 RESID 4 (A): HA 4.216 4.216 3.940 0.276 RESID 4 (A): CA 52.858 52.858 54.630 -1.772 RESID 4 (A): CB 15.389 15.389 17.311 -1.922 RESID 4 (A): H 8.961 8.961 8.399 0.562 RESID 5 (A): N 121.896 121.896 123.014 -1.118 RESID 5 (A): HA 4.375 4.375 4.303 0.072 RESID 5 (A): CA 52.565 52.565 55.324 -2.759 RESID 5 (A): CB 15.974 15.974 18.619 -2.645 RESID 5 (A): H 8.659 8.659 8.342 0.317 RESID 6 (A): N 123.734 123.734 120.797 2.937 RESID 6 (A): HA 4.216 4.216 4.208 0.008 RESID 6 (A): CA 52.272 52.272 55.109 -2.837 RESID 6 (A): CB 15.389 15.389 18.045 -2.656 RESID 6 (A): H 8.009 8.009 8.642 -0.633 RESID 7 (K): N 123.118 123.118 119.716 3.402 RESID 7 (K): HA 4.025 4.025 4.043 -0.018 RESID 7 (K): CA 57.834 57.834 59.272 -1.438 RESID 7 (K): CB 29.732 29.732 32.499 -2.767 RESID 7 (K): H 8.737 8.737 7.556 1.181 RESID 8 (F): N 120.604 120.604 120.577 0.027 RESID 8 (F): HA 4.388 4.388 4.247 0.141 RESID 8 (F): CA 59.298 59.298 60.778 -1.480 RESID 8 (F): CB 36.465 36.465 38.620 -2.155 RESID 8 (F): H 8.058 8.058 8.704 -0.646 RESID 9 (E): N 119.978 119.978 120.493 -0.515 RESID 9 (E): HA 3.742 3.742 3.426 0.316 RESID 9 (E): CA 58.127 58.127 59.707 -1.580 RESID 9 (E): CB 35.001 35.001 29.295 5.706 RESID 9 (E): H 7.922 7.922 8.518 -0.596 RESID 10 (R): N 120.914 120.914 116.570 4.344 RESID 10 (R): HA 4.197 4.197 3.903 0.294 RESID 10 (R): CA 56.663 56.663 57.859 -1.196 RESID 10 (R): CB 27.683 27.683 29.835 -2.152 RESID 10 (R): H 8.323 8.323 8.082 0.241 RESID 11 (Q): N 112.201 112.201 114.285 -2.084 RESID 11 (Q): HA 3.787 3.787 3.972 -0.185 RESID 11 (Q): CA 55.492 55.492 58.350 -2.858 RESID 11 (Q): CB 26.805 26.805 29.572 -2.767 RESID 11 (Q): H 8.425 8.425 8.095 0.330 RESID 12 (H): N 106.607 106.607 114.211 -7.604 RESID 12 (H): HA 4.943 4.943 4.550 0.393 RESID 12 (H): CA 52.272 52.272 55.776 -3.504 RESID 12 (H): CB 27.680 27.680 31.457 -3.777 RESID 12 (H): H 7.708 7.708 7.995 -0.287 RESID 13 (M): N 117.217 117.217 120.901 -3.684 RESID 13 (M): HA 5.460 5.460 3.860 1.600 RESID 13 (M): CA 50.516 50.516 55.259 -4.743 RESID 13 (M): CB 27.098 27.098 31.670 -4.572 RESID 13 (M): H 8.037 8.037 7.664 0.373 RESID 14 (D): N 123.910 123.910 127.336 -3.426 RESID 14 (D): HA 5.024 5.024 4.291 0.733 RESID 14 (D): CA 51.101 51.101 54.442 -3.341 RESID 14 (D): CB 37.636 37.636 42.115 -4.479 RESID 14 (D): H 8.805 8.805 8.517 0.288 RESID 15 (S): N 121.832 121.832 112.181 9.651 RESID 15 (S): HA 4.202 4.202 3.402 0.800 RESID 15 (S): CA 58.127 58.127 59.073 -0.946 RESID 15 (S): CB 61.347 61.347 62.745 -1.398 RESID 15 (S): H 8.943 8.943 7.786 1.157 RESID 16 (G): N 111.703 111.703 108.516 3.187 RESID 16 (G): CA 42.905 42.905 45.265 -2.360 RESID 16 (G): H 8.586 8.586 8.417 0.169 RESID 17 (N): N 119.334 119.334 117.594 1.740 RESID 17 (N): HA 4.660 4.660 4.853 -0.193 RESID 17 (N): CA 50.223 50.223 52.942 -2.719 RESID 17 (N): CB 37.346 37.346 40.380 -3.034 RESID 17 (N): H 7.983 7.983 8.487 -0.504 RESID 18 (S): N 117.557 117.557 114.871 2.686 RESID 18 (S): HA 4.187 4.187 4.915 -0.728 RESID 18 (S): CA 53.443 53.443 57.219 -3.776 RESID 18 (S): CB 60.468 60.468 64.436 -3.968 RESID 18 (S): H 8.291 8.291 8.320 -0.029 RESID 19 (P): HA 4.204 4.204 4.620 -0.416 RESID 19 (P): CA 60.468 60.468 63.116 -2.648 RESID 19 (P): CB 29.147 29.147 30.395 -1.248 RESID 20 (S): N 115.589 115.589 121.244 -5.655 RESID 20 (S): HA 4.370 4.370 4.024 0.346 RESID 20 (S): CA 54.907 54.907 60.556 -5.649 RESID 20 (S): CB 61.347 61.347 61.638 -0.291 RESID 20 (S): H 8.118 8.118 8.898 -0.780 RESID 21 (S): N 118.787 118.787 119.472 -0.685 RESID 21 (S): HA 4.398 4.398 3.871 0.527 RESID 21 (S): CA 56.370 56.370 60.528 -4.158 RESID 21 (S): CB 61.639 61.639 62.099 -0.460 RESID 21 (S): H 8.406 8.406 8.382 0.024 RESID 22 (S): N 116.967 116.967 115.612 1.355 RESID 22 (S): HA 4.579 4.579 3.791 0.788 RESID 22 (S): CA 56.076 56.076 61.295 -5.219 RESID 22 (S): CB 61.054 61.054 61.481 -0.427 RESID 22 (S): H 8.278 8.278 8.214 0.064 RESID 23 (S): N 119.166 119.166 117.890 1.276 RESID 23 (S): HA 4.520 4.520 3.918 0.602 RESID 23 (S): CA 57.956 57.956 60.905 -2.949 RESID 23 (S): CB 61.639 61.639 62.974 -1.335 RESID 23 (S): H 8.376 8.376 8.313 0.063 RESID 24 (N): N 120.511 120.511 120.615 -0.104 RESID 24 (N): HA 4.940 4.940 4.408 0.532 RESID 24 (N): CA 50.516 50.516 55.910 -5.394 RESID 24 (N): CB 36.758 36.758 37.750 -0.992 RESID 24 (N): H 8.483 8.483 8.285 0.198 RESID 25 (Y): N 121.549 121.549 118.979 2.570 RESID 25 (Y): HA 3.941 3.941 4.362 -0.421 RESID 25 (Y): CA 59.883 59.883 60.128 -0.245 RESID 25 (Y): CB 36.465 36.465 36.930 -0.465 RESID 25 (Y): H 7.765 7.765 7.338 0.427 RESID 26 (C): N 115.301 115.301 118.996 -3.695 RESID 26 (C): HA 3.784 3.784 3.966 -0.182 RESID 26 (C): CA 59.005 59.005 63.006 -4.001 RESID 26 (C): CB 37.636 37.636 25.896 11.740 RESID 26 (C): H 7.800 7.800 8.064 -0.264 RESID 27 (N): N 120.386 120.386 117.827 2.559 RESID 27 (N): HA 4.376 4.376 4.427 -0.051 RESID 27 (N): CA 53.736 53.736 56.451 -2.715 RESID 27 (N): CB 34.416 34.416 38.433 -4.017 RESID 27 (N): H 7.774 7.774 7.916 -0.142 RESID 28 (L): N 120.114 120.114 123.414 -3.300 RESID 28 (L): HA 4.085 4.085 4.002 0.083 RESID 28 (L): CA 55.199 55.199 58.370 -3.171 RESID 28 (L): CB 39.978 39.978 41.858 -1.880 RESID 28 (L): H 7.434 7.434 8.836 -1.402 RESID 29 (M): N 118.101 118.101 118.523 -0.422 RESID 29 (M): HA 4.189 4.189 4.065 0.124 RESID 29 (M): CA 53.443 53.443 58.168 -4.725 RESID 29 (M): CB 28.269 28.269 32.098 -3.829 RESID 29 (M): H 8.474 8.474 8.501 -0.027 RESID 30 (M): N 116.980 116.980 118.975 -1.995 RESID 30 (M): HA 4.308 4.308 4.101 0.207 RESID 30 (M): CA 54.614 54.614 58.563 -3.949 RESID 30 (M): CB 27.098 27.098 30.603 -3.505 RESID 30 (M): H 8.672 8.672 8.429 0.243 RESID 31 (C): N 116.217 116.217 119.767 -3.550 RESID 31 (C): HA 4.713 4.713 4.148 0.565 RESID 31 (C): CA 55.786 55.786 61.719 -5.933 RESID 31 (C): CB 39.392 39.392 27.701 11.691 RESID 31 (C): H 6.592 6.592 7.977 -1.385 RESID 32 (C): N 124.056 124.056 118.021 6.035 RESID 32 (C): HA 4.410 4.410 4.077 0.333 RESID 32 (C): CA 56.078 56.078 62.166 -6.088 RESID 32 (C): CB 37.343 37.343 27.918 9.425 RESID 32 (C): H 9.448 9.448 8.424 1.024 RESID 33 (R): N 116.829 116.829 119.551 -2.722 RESID 33 (R): HA 4.467 4.467 4.232 0.235 RESID 33 (R): CA 50.809 50.809 56.897 -6.088 RESID 33 (R): CB 26.220 26.220 30.723 -4.503 RESID 33 (R): H 8.099 8.099 8.213 -0.114 RESID 34 (K): N 111.068 111.068 116.986 -5.918 RESID 34 (K): HA 4.360 4.360 4.117 0.243 RESID 34 (K): CA 54.321 54.321 56.989 -2.668 RESID 34 (K): CB 25.634 25.634 30.219 -4.585 RESID 34 (K): H 7.690 7.690 8.039 -0.349 RESID 35 (M): N 116.639 116.639 121.112 -4.473 RESID 35 (M): HA 4.749 4.749 4.488 0.261 RESID 35 (M): CA 53.443 53.443 54.696 -1.252 RESID 35 (M): CB 30.903 30.903 30.567 0.337 RESID 35 (M): H 8.195 8.195 8.197 -0.002 RESID 36 (T): N 107.641 107.641 111.339 -3.698 RESID 36 (T): HA 5.292 5.292 4.962 0.330 RESID 36 (T): CA 58.127 58.127 61.374 -3.247 RESID 36 (T): CB 66.030 66.030 69.323 -3.293 RESID 36 (T): H 7.562 7.562 8.360 -0.798 RESID 37 (Q): N 121.079 121.079 123.659 -2.580 RESID 37 (Q): HA 4.554 4.554 4.540 0.014 RESID 37 (Q): CA 52.858 52.858 56.221 -3.363 RESID 37 (Q): CB 26.220 26.220 29.301 -3.081 RESID 37 (Q): H 7.334 7.334 7.862 -0.528 RESID 38 (G): N 118.390 118.390 107.865 10.525 RESID 38 (G): CA 43.783 43.783 45.997 -2.214 RESID 38 (G): H 8.345 8.345 8.684 -0.339 RESID 39 (K): N 116.961 116.961 114.883 2.078 RESID 39 (K): HA 3.555 3.555 3.516 0.039 RESID 39 (K): CA 52.272 52.272 54.029 -1.757 RESID 39 (K): CB 31.196 31.196 34.130 -2.934 RESID 39 (K): H 7.222 7.222 7.163 0.059 RESID 40 (C): N 119.480 119.480 116.208 3.272 RESID 40 (C): HA 4.787 4.787 5.390 -0.603 RESID 40 (C): CA 50.809 50.809 55.508 -4.699 RESID 40 (C): CB 34.101 34.101 29.763 4.338 RESID 40 (C): H 8.891 8.891 8.755 0.136 RESID 41 (K): N 130.320 130.320 122.133 8.187 RESID 41 (K): HA 4.550 4.550 4.782 -0.232 RESID 41 (K): CA 53.443 53.443 53.830 -0.387 RESID 41 (K): CB 31.489 31.489 33.929 -2.440 RESID 41 (K): H 7.902 7.902 8.550 -0.648 RESID 42 (P): HA 4.600 4.600 4.449 0.151 RESID 42 (P): CA 63.981 63.981 63.893 0.088 RESID 42 (P): CB 29.732 29.732 32.521 -2.789 RESID 43 (V): N 111.738 111.738 111.526 0.212 RESID 43 (V): HA 5.302 5.302 4.968 0.334 RESID 43 (V): CA 56.663 56.663 59.224 -2.561 RESID 43 (V): CB 32.952 32.952 35.451 -2.499 RESID 43 (V): H 6.967 6.967 7.306 -0.339 RESID 44 (N): N 120.558 120.558 124.327 -3.769 RESID 44 (N): HA 4.770 4.770 5.069 -0.299 RESID 44 (N): CA 51.687 51.687 52.896 -1.209 RESID 44 (N): CB 41.734 41.734 41.523 0.211 RESID 44 (N): H 8.741 8.741 9.429 -0.688 RESID 45 (T): N 120.658 120.658 122.245 -1.587 RESID 45 (T): HA 5.142 5.142 4.276 0.866 RESID 45 (T): CA 59.005 59.005 62.982 -3.977 RESID 45 (T): CB 68.079 68.079 68.152 -0.073 RESID 45 (T): H 6.938 6.938 8.309 -1.371 RESID 46 (F): N 125.168 125.168 127.187 -2.019 RESID 46 (F): HA 4.916 4.916 4.682 0.234 RESID 46 (F): CA 54.321 54.321 55.236 -0.915 RESID 46 (F): CB 26.692 26.692 39.646 -12.954 RESID 46 (F): H 9.318 9.318 8.854 0.464 RESID 47 (V): N 121.430 121.430 120.522 0.908 RESID 47 (V): HA 4.212 4.212 4.376 -0.164 RESID 47 (V): CA 59.280 59.280 61.411 -2.131 RESID 47 (V): CB 30.025 30.025 34.194 -4.169 RESID 47 (V): H 9.333 9.333 8.817 0.516 RESID 48 (H): N 125.243 125.243 124.804 0.439 RESID 48 (H): HA 5.314 5.314 4.990 0.324 RESID 48 (H): CA 51.979 51.979 54.986 -3.007 RESID 48 (H): CB 25.634 25.634 31.531 -5.897 RESID 48 (H): H 8.772 8.772 9.286 -0.514 RESID 49 (E): N 117.070 117.070 122.515 -5.445 RESID 49 (E): HA 4.763 4.763 4.517 0.246 RESID 49 (E): CA 51.101 51.101 55.485 -4.384 RESID 49 (E): CB 28.269 28.269 33.907 -5.638 RESID 49 (E): H 6.558 6.558 8.752 -2.194 RESID 50 (S): N 117.468 117.468 116.098 1.370 RESID 50 (S): HA 4.240 4.240 4.774 -0.534 RESID 50 (S): CA 55.199 55.199 56.699 -1.500 RESID 50 (S): CB 61.932 61.932 63.565 -1.633 RESID 50 (S): H 9.589 9.589 8.479 1.110 RESID 51 (L): N 124.046 124.046 129.885 -5.839 RESID 51 (L): HA 4.088 4.088 4.183 -0.095 RESID 51 (L): CA 55.785 55.785 57.842 -2.057 RESID 51 (L): CB 38.514 38.514 42.153 -3.639 RESID 51 (L): H 8.783 8.783 8.940 -0.157 RESID 52 (A): N 120.494 120.494 120.115 0.379 RESID 52 (A): HA 3.959 3.959 3.905 0.054 RESID 52 (A): CA 52.858 52.858 55.373 -2.515 RESID 52 (A): CB 15.682 15.682 17.739 -2.057 RESID 52 (A): H 8.462 8.462 8.256 0.206 RESID 53 (D): N 120.265 120.265 119.344 0.921 RESID 53 (D): HA 4.372 4.372 4.348 0.024 RESID 53 (D): CA 54.907 54.907 57.371 -2.464 RESID 53 (D): CB 37.050 37.050 40.694 -3.644 RESID 53 (D): H 7.835 7.835 7.452 0.383 RESID 54 (V): N 121.771 121.771 120.194 1.577 RESID 54 (V): HA 3.703 3.703 3.623 0.080 RESID 54 (V): CA 64.274 64.274 66.913 -2.639 RESID 54 (V): CB 29.147 29.147 31.438 -2.291 RESID 54 (V): H 7.879 7.879 8.373 -0.494 RESID 55 (K): N 119.973 119.973 119.401 0.572 RESID 55 (K): HA 3.641 3.641 3.963 -0.322 RESID 55 (K): CA 57.839 57.839 59.337 -1.498 RESID 55 (K): CB 29.732 29.732 31.930 -2.198 RESID 55 (K): H 9.000 9.000 8.004 0.996 RESID 56 (A): N 120.213 120.213 121.808 -1.595 RESID 56 (A): HA 4.015 4.015 3.971 0.044 RESID 56 (A): CA 51.394 51.394 54.985 -3.591 RESID 56 (A): CB 14.803 14.803 18.245 -3.442 RESID 56 (A): H 7.534 7.534 7.905 -0.371 RESID 57 (V): N 121.006 121.006 118.998 2.008 RESID 57 (V): HA 3.203 3.203 3.617 -0.414 RESID 57 (V): CA 63.396 63.396 66.976 -3.580 RESID 57 (V): CB 28.561 28.561 30.930 -2.369 RESID 57 (V): H 7.575 7.575 8.522 -0.947 RESID 58 (C): N 113.037 113.037 115.546 -2.509 RESID 58 (C): HA 3.520 3.520 4.009 -0.489 RESID 58 (C): CA 51.979 51.979 60.448 -8.469 RESID 58 (C): CB 36.465 36.465 26.084 10.380 RESID 58 (C): H 6.809 6.809 7.662 -0.853 RESID 59 (S): N 113.164 113.164 115.034 -1.870 RESID 59 (S): HA 4.569 4.569 4.262 0.307 RESID 59 (S): CA 55.785 55.785 58.715 -2.930 RESID 59 (S): CB 61.054 61.054 62.570 -1.516 RESID 59 (S): H 7.480 7.480 7.899 -0.419 RESID 60 (Q): N 124.351 124.351 121.007 3.344 RESID 60 (Q): HA 4.599 4.599 4.626 -0.027 RESID 60 (Q): CA 52.565 52.565 56.428 -3.862 RESID 60 (Q): CB 22.414 22.414 31.175 -8.761 RESID 60 (Q): H 7.702 7.702 7.865 -0.163 RESID 61 (K): N 122.353 122.353 121.703 0.650 RESID 61 (K): HA 4.261 4.261 4.495 -0.234 RESID 61 (K): CA 54.614 54.614 54.946 -0.332 RESID 61 (K): CB 31.489 31.489 33.099 -1.610 RESID 61 (K): H 7.540 7.540 8.240 -0.700 RESID 62 (K): N 129.878 129.878 127.140 2.738 RESID 62 (K): HA 4.050 4.050 2.940 1.110 RESID 62 (K): CA 54.907 54.907 56.629 -1.722 RESID 62 (K): CB 30.318 30.318 31.743 -1.425 RESID 62 (K): H 8.408 8.408 8.314 0.094 RESID 63 (V): N 121.631 121.631 124.472 -2.841 RESID 63 (V): HA 4.516 4.516 4.510 0.006 RESID 63 (V): CA 56.663 56.663 59.457 -2.794 RESID 63 (V): CB 33.538 33.538 34.367 -0.829 RESID 63 (V): H 8.317 8.317 8.627 -0.310 RESID 64 (T): N 116.885 116.885 116.044 0.841 RESID 64 (T): HA 4.296 4.296 4.616 -0.320 RESID 64 (T): CA 60.468 60.468 61.531 -1.063 RESID 64 (T): CB 67.201 67.201 70.092 -2.891 RESID 64 (T): H 7.965 7.965 8.085 -0.120 RESID 65 (C): N 124.789 124.789 123.173 1.616 RESID 65 (C): HA 4.407 4.407 4.545 -0.138 RESID 65 (C): CA 51.101 51.101 57.047 -5.946 RESID 65 (C): CB 36.465 36.465 28.586 7.879 RESID 65 (C): H 8.790 8.790 8.435 0.355 RESID 66 (K): N 128.070 128.070 122.592 5.478 RESID 66 (K): HA 3.993 3.993 4.148 -0.155 RESID 66 (K): CA 56.663 56.663 57.547 -0.884 RESID 66 (K): CB 28.854 28.854 30.230 -1.376 RESID 66 (K): H 10.959 10.959 8.713 2.246 RESID 67 (D): N 117.000 117.000 117.777 -0.777 RESID 67 (D): HA 4.459 4.459 4.568 -0.109 RESID 67 (D): CA 50.809 50.809 54.758 -3.949 RESID 67 (D): CB 37.636 37.636 40.995 -3.359 RESID 67 (D): H 8.021 8.021 8.280 -0.259 RESID 68 (G): N 108.831 108.831 108.012 0.819 RESID 68 (G): CA 42.612 42.612 45.076 -2.464 RESID 68 (G): H 8.029 8.029 8.158 -0.129 RESID 69 (Q): N 120.061 120.061 118.545 1.516 RESID 69 (Q): HA 4.357 4.357 4.168 0.189 RESID 69 (Q): CA 54.264 54.264 57.469 -3.205 RESID 69 (Q): CB 27.683 27.683 29.577 -1.894 RESID 69 (Q): H 8.115 8.115 9.238 -1.123 RESID 70 (T): N 112.531 112.531 110.509 2.022 RESID 70 (T): HA 4.475 4.475 4.462 0.013 RESID 70 (T): CA 58.712 58.712 60.839 -2.127 RESID 70 (T): CB 67.201 67.201 69.806 -2.605 RESID 70 (T): H 8.553 8.553 7.394 1.159 RESID 71 (N): N 119.619 119.619 122.887 -3.268 RESID 71 (N): HA 4.847 4.847 4.876 -0.029 RESID 71 (N): CA 50.516 50.516 53.268 -2.752 RESID 71 (N): CB 35.587 35.587 37.530 -1.943 RESID 71 (N): H 8.219 8.219 8.742 -0.523 RESID 72 (C): N 118.100 118.100 119.308 -1.208 RESID 72 (C): HA 5.424 5.424 4.809 0.615 RESID 72 (C): CA 56.956 56.956 56.975 -0.019 RESID 72 (C): CB 43.198 43.198 25.382 17.816 RESID 72 (C): H 7.477 7.477 8.312 -0.835 RESID 73 (Y): N 119.843 119.843 124.446 -4.603 RESID 73 (Y): HA 5.121 5.121 5.033 0.088 RESID 73 (Y): CA 55.199 55.199 57.189 -1.990 RESID 73 (Y): CB 41.441 41.441 41.414 0.027 RESID 73 (Y): H 8.983 8.983 9.371 -0.388 RESID 74 (Q): N 123.174 123.174 124.632 -1.458 RESID 74 (Q): HA 5.408 5.408 4.768 0.640 RESID 74 (Q): CA 49.930 49.930 54.822 -4.892 RESID 74 (Q): H 9.477 9.477 9.098 0.379 RESID 75 (S): N 122.742 122.742 122.909 -0.167 RESID 75 (S): HA 4.679 4.679 4.508 0.171 RESID 75 (S): CA 55.764 55.764 58.941 -3.177 RESID 75 (S): CB 62.424 62.424 64.204 -1.780 RESID 75 (S): H 9.286 9.286 8.799 0.487 RESID 76 (K): N 127.293 127.293 120.220 7.073 RESID 76 (K): HA 4.202 4.202 4.064 0.139 RESID 76 (K): CA 56.370 56.370 58.428 -2.058 RESID 76 (K): CB 30.318 30.318 32.709 -2.392 RESID 76 (K): H 8.938 8.938 8.868 0.070 RESID 77 (S): N 114.297 114.297 110.100 4.197 RESID 77 (S): HA 4.888 4.888 4.739 0.149 RESID 77 (S): CA 53.736 53.736 56.787 -3.051 RESID 77 (S): CB 62.810 62.810 66.276 -3.466 RESID 77 (S): H 8.592 8.592 7.665 0.927 RESID 78 (T): N 113.859 113.859 113.878 -0.019 RESID 78 (T): HA 3.254 3.254 4.243 -0.989 RESID 78 (T): CA 59.883 59.883 63.104 -3.221 RESID 78 (T): CB 66.908 66.908 68.957 -2.049 RESID 78 (T): H 8.134 8.134 8.288 -0.154 RESID 79 (M): N 121.299 121.299 122.334 -1.035 RESID 79 (M): HA 4.643 4.643 4.710 -0.067 RESID 79 (M): CA 52.858 52.858 54.889 -2.031 RESID 79 (M): CB 34.416 34.416 37.584 -3.168 RESID 79 (M): H 8.508 8.508 9.050 -0.542 RESID 80 (R): N 122.767 122.767 120.149 2.618 RESID 80 (R): HA 4.376 4.376 4.898 -0.522 RESID 80 (R): CA 54.907 54.907 55.213 -0.306 RESID 80 (R): CB 27.391 27.391 30.852 -3.461 RESID 80 (R): H 9.508 9.508 8.208 1.300 RESID 81 (I): N 120.594 120.594 123.822 -3.228 RESID 81 (I): HA 5.284 5.284 4.953 0.331 RESID 81 (I): CA 56.663 56.663 60.090 -3.426 RESID 81 (I): CB 39.978 39.978 42.212 -2.234 RESID 81 (I): H 8.645 8.645 9.242 -0.597 RESID 82 (T): N 119.200 119.200 116.656 2.544 RESID 82 (T): HA 5.020 5.020 4.765 0.255 RESID 82 (T): CA 60.176 60.176 60.663 -0.487 RESID 82 (T): CB 68.372 68.372 68.870 -0.498 RESID 82 (T): H 9.256 9.256 9.158 0.098 RESID 83 (D): N 127.841 127.841 126.352 1.489 RESID 83 (D): HA 5.029 5.029 4.607 0.422 RESID 83 (D): CA 51.101 51.101 54.440 -3.339 RESID 83 (D): CB 40.563 40.563 41.244 -0.681 RESID 83 (D): H 9.241 9.241 8.775 0.466 RESID 84 (C): N 122.123 122.123 127.402 -5.279 RESID 84 (C): HA 5.940 5.940 4.796 1.144 RESID 84 (C): CA 49.345 49.345 57.639 -8.294 RESID 84 (C): CB 36.465 36.465 26.715 9.750 RESID 84 (C): H 8.808 8.808 8.499 0.309 RESID 85 (R): N 122.200 122.200 128.468 -6.268 RESID 85 (R): HA 5.412 5.412 5.316 0.096 RESID 85 (R): CA 52.272 52.272 54.343 -2.071 RESID 85 (R): CB 30.903 30.903 35.373 -4.470 RESID 85 (R): H 8.204 8.204 9.233 -1.029 RESID 86 (E): N 128.674 128.674 126.700 1.974 RESID 86 (E): HA 4.288 4.288 4.822 -0.534 RESID 86 (E): CA 55.199 55.199 55.920 -0.721 RESID 86 (E): CB 29.732 29.732 30.211 -0.479 RESID 86 (E): H 8.762 8.762 8.475 0.287 RESID 87 (T): N 115.660 115.660 116.992 -1.332 RESID 87 (T): HA 4.507 4.507 4.520 -0.013 RESID 87 (T): CA 58.127 58.127 60.506 -2.379 RESID 87 (T): CB 68.665 68.665 70.510 -1.845 RESID 87 (T): H 8.118 8.118 9.036 -0.918 RESID 88 (G): N 107.768 107.768 109.088 -1.320 RESID 88 (G): CA 43.490 43.490 46.264 -2.774 RESID 88 (G): H 8.774 8.774 8.307 0.467 RESID 89 (S): N 112.931 112.931 112.304 0.627 RESID 89 (S): HA 4.503 4.503 4.108 0.395 RESID 89 (S): CA 55.199 55.199 58.336 -3.137 RESID 89 (S): CB 61.054 61.054 62.447 -1.393 RESID 89 (S): H 7.597 7.597 8.324 -0.727 RESID 90 (S): N 118.245 118.245 115.624 2.621 RESID 90 (S): HA 3.943 3.943 4.123 -0.180 RESID 90 (S): CA 56.370 56.370 59.386 -3.017 RESID 90 (S): CB 60.468 60.468 63.483 -3.015 RESID 90 (S): H 6.989 6.989 8.025 -1.036 RESID 91 (K): N 129.777 129.777 126.879 2.898 RESID 91 (K): HA 4.431 4.431 4.604 -0.173 RESID 91 (K): CA 53.443 53.443 54.304 -0.861 RESID 91 (K): CB 31.489 31.489 32.938 -1.449 RESID 91 (K): H 7.527 7.527 8.754 -1.227 RESID 92 (Y): N 131.912 131.912 125.374 6.538 RESID 92 (Y): HA 3.718 3.718 4.326 -0.608 RESID 92 (Y): CA 56.078 56.078 58.165 -2.087 RESID 92 (Y): CB 35.880 35.880 38.419 -2.539 RESID 92 (Y): H 9.290 9.290 8.623 0.667 RESID 93 (P): HA 3.028 3.028 3.458 -0.430 RESID 93 (P): CA 61.347 61.347 63.228 -1.881 RESID 93 (P): CB 31.196 31.196 32.288 -1.092 RESID 94 (N): N 130.934 130.934 119.780 11.154 RESID 94 (N): HA 4.943 4.943 4.693 0.250 RESID 94 (N): CA 49.630 49.630 53.084 -3.454 RESID 94 (N): CB 35.001 35.001 37.769 -2.768 RESID 94 (N): H 8.823 8.823 8.225 0.598 RESID 95 (C): N 122.402 122.402 119.264 3.138 RESID 95 (C): HA 4.840 4.840 4.369 0.471 RESID 95 (C): CA 50.516 50.516 60.472 -9.956 RESID 95 (C): CB 35.880 35.880 28.011 7.869 RESID 95 (C): H 7.687 7.687 8.045 -0.358 RESID 96 (A): N 129.346 129.346 126.766 2.580 RESID 96 (A): HA 4.746 4.746 4.578 0.168 RESID 96 (A): CA 49.052 49.052 51.490 -2.438 RESID 96 (A): CB 19.194 19.194 20.672 -1.478 RESID 96 (A): H 8.634 8.634 7.927 0.707 RESID 97 (Y): N 118.353 118.353 124.971 -6.618 RESID 97 (Y): HA 4.904 4.904 5.329 -0.425 RESID 97 (Y): CA 55.785 55.785 57.260 -1.475 RESID 97 (Y): CB 41.441 41.441 41.685 -0.244 RESID 97 (Y): H 9.368 9.368 8.327 1.041 RESID 98 (K): N 125.559 125.559 122.291 3.268 RESID 98 (K): HA 4.743 4.743 4.732 0.011 RESID 98 (K): CA 52.565 52.565 54.074 -1.509 RESID 98 (K): CB 31.489 31.489 36.199 -4.710 RESID 98 (K): H 9.427 9.427 9.027 0.400 RESID 99 (T): N 126.667 126.667 120.719 5.948 RESID 99 (T): HA 5.243 5.243 4.668 0.575 RESID 99 (T): CA 60.176 60.176 62.176 -2.000 RESID 99 (T): CB 68.665 68.665 69.883 -1.218 RESID 99 (T): H 9.055 9.055 8.557 0.498 RESID 100 (T): N 124.517 124.517 124.623 -0.106 RESID 100 (T): HA 4.637 4.637 4.571 0.066 RESID 100 (T): CA 59.883 59.883 62.130 -2.247 RESID 100 (T): CB 68.372 68.372 68.874 -0.502 RESID 100 (T): H 8.855 8.855 8.839 0.016 RESID 101 (Q): N 128.586 128.586 129.028 -0.442 RESID 101 (Q): HA 5.180 5.180 4.624 0.556 RESID 101 (Q): CA 53.150 53.150 56.386 -3.236 RESID 101 (Q): CB 27.098 27.098 29.364 -2.266 RESID 101 (Q): H 8.823 8.823 8.816 0.007 RESID 102 (V): N 121.495 121.495 120.763 0.732 RESID 102 (V): HA 4.639 4.639 4.708 -0.069 RESID 102 (V): CA 57.834 57.834 59.450 -1.616 RESID 102 (V): CB 34.123 34.123 36.352 -2.229 RESID 102 (V): H 8.643 8.643 8.875 -0.232 RESID 103 (E): N 122.031 122.031 119.454 2.577 RESID 103 (E): HA 5.400 5.400 5.468 -0.068 RESID 103 (E): CA 52.565 52.565 54.320 -1.755 RESID 103 (E): CB 28.269 28.269 30.541 -2.272 RESID 103 (E): H 8.068 8.068 8.453 -0.385 RESID 104 (K): N 122.283 122.283 122.941 -0.658 RESID 104 (K): HA 4.795 4.795 4.592 0.203 RESID 104 (K): CA 51.979 51.979 54.832 -2.853 RESID 104 (K): CB 37.050 37.050 36.795 0.255 RESID 104 (K): H 8.336 8.336 8.356 -0.020 RESID 105 (H): N 119.366 119.366 119.729 -0.363 RESID 105 (H): HA 4.407 4.407 4.828 -0.421 RESID 105 (H): CA 54.321 54.321 57.320 -2.999 RESID 105 (H): CB 25.341 25.341 29.318 -3.977 RESID 105 (H): H 9.202 9.202 8.651 0.551 RESID 106 (I): N 114.175 114.175 119.849 -5.674 RESID 106 (I): HA 4.997 4.997 4.350 0.647 RESID 106 (I): CA 57.541 57.541 62.229 -4.688 RESID 106 (I): CB 38.807 38.807 38.486 0.321 RESID 106 (I): H 8.447 8.447 8.774 -0.327 RESID 107 (I): N 122.400 122.400 125.858 -3.458 RESID 107 (I): HA 5.296 5.296 5.040 0.256 RESID 107 (I): CA 57.541 57.541 58.496 -0.955 RESID 107 (I): CB 36.758 36.758 37.077 -0.319 RESID 107 (I): H 8.314 8.314 8.919 -0.605 RESID 108 (V): N 118.187 118.187 124.523 -6.336 RESID 108 (V): HA 4.888 4.888 4.666 0.222 RESID 108 (V): CA 55.199 55.199 58.923 -3.724 RESID 108 (V): CB 32.074 32.074 35.493 -3.419 RESID 108 (V): H 8.907 8.907 9.142 -0.235 RESID 109 (A): N 122.660 122.660 128.608 -5.948 RESID 109 (A): HA 5.296 5.296 4.571 0.725 RESID 109 (A): CA 48.174 48.174 50.942 -2.768 RESID 109 (A): CB 19.194 19.194 18.424 0.770 RESID 109 (A): H 8.706 8.706 8.644 0.062 RESID 110 (C): N 120.404 120.404 124.507 -4.103 RESID 110 (C): HA 5.680 5.680 5.119 0.561 RESID 110 (C): CA 53.443 53.443 57.729 -4.286 RESID 110 (C): CB 47.003 47.003 28.361 18.642 RESID 110 (C): H 8.797 8.797 8.610 0.187 RESID 111 (G): N 111.123 111.123 111.530 -0.407 RESID 111 (G): CA 42.905 42.905 45.479 -2.574 RESID 111 (G): H 9.107 9.107 8.728 0.379 RESID 112 (G): N 107.554 107.554 107.055 0.499 RESID 112 (G): CA 40.856 40.856 45.169 -4.313 RESID 112 (G): H 8.206 8.206 8.154 0.052 RESID 113 (K): N 118.578 118.578 118.940 -0.362 RESID 113 (K): HA 4.384 4.384 4.077 0.307 RESID 113 (K): CA 51.100 51.100 55.879 -4.779 RESID 113 (K): CB 32.367 32.367 31.729 0.638 RESID 113 (K): H 7.774 7.774 8.115 -0.341 RESID 114 (P): HA 4.615 4.615 4.391 0.224 RESID 114 (P): C 3.597 3.597 176.272 -172.675 RESID 114 (P): CA 60.448 60.448 61.646 -1.198 RESID 114 (P): CB 31.781 31.781 32.559 -0.778 RESID 115 (S): N 116.201 116.201 115.956 0.245 RESID 115 (S): HA 3.954 3.954 4.172 -0.218 RESID 115 (S): CA 56.078 56.078 58.734 -2.656 RESID 115 (S): CB 60.761 60.761 62.359 -1.598 RESID 115 (S): H 8.201 8.201 8.338 -0.137 RESID 116 (V): N 120.540 120.540 120.547 -0.007 RESID 116 (V): HA 4.858 4.858 4.727 0.131 RESID 116 (V): CA 56.078 56.078 57.584 -1.506 RESID 116 (V): CB 31.196 31.196 33.656 -2.460 RESID 116 (V): H 8.511 8.511 8.672 -0.161 RESID 117 (P): HA 4.508 4.508 4.721 -0.213 RESID 117 (P): CA 60.468 60.468 62.926 -2.458 RESID 117 (P): CB 27.391 27.391 32.043 -4.652 RESID 118 (V): N 111.972 111.972 114.926 -2.954 RESID 118 (V): HA 4.532 4.532 4.297 0.235 RESID 118 (V): CA 58.419 58.419 61.710 -3.291 RESID 118 (V): CB 31.781 31.781 33.649 -1.868 RESID 118 (V): H 8.927 8.927 8.687 0.240 RESID 119 (H): N 121.264 121.264 117.525 3.739 RESID 119 (H): HA 5.324 5.324 4.201 1.123 RESID 119 (H): CA 53.443 53.443 54.674 -1.231 RESID 119 (H): CB 30.025 30.025 33.446 -3.421 RESID 119 (H): H 7.616 7.616 6.916 0.700 RESID 120 (F): HA 4.283 4.283 4.591 -0.308 RESID 120 (F): CA 55.785 55.785 56.884 -1.099 RESID 120 (F): CB 36.172 36.172 41.203 -5.030 RESID 121 (D): N 131.399 131.399 127.270 4.129 RESID 121 (D): HA 4.668 4.668 4.553 0.115 RESID 121 (D): CA 54.614 54.614 53.783 0.831 RESID 121 (D): CB 44.076 44.076 43.183 0.893 RESID 121 (D): H 8.644 8.644 8.252 0.392 RESID 122 (A): N 116.961 116.961 118.712 -1.751 RESID 122 (A): HA 4.491 4.491 4.484 0.007 RESID 122 (A): CA 49.345 49.345 51.865 -2.520 RESID 122 (A): CB 19.194 19.194 20.980 -1.786 RESID 122 (A): H 7.419 7.419 7.196 0.223 RESID 123 (S): N 112.579 112.579 115.298 -2.719 RESID 123 (S): HA 5.325 5.325 5.596 -0.271 RESID 123 (S): CA 54.321 54.321 57.499 -3.178 RESID 123 (S): CB 63.981 63.981 66.466 -2.485 RESID 123 (S): H 8.092 8.092 8.382 -0.290 N HA C CA CB H RESID 3 (S): 5.527 -0.101 ----- -3.237 -1.155 0.044 RESID 4 (A): 1.182 0.276 ----- -1.772 -1.922 0.562 RESID 5 (A): -1.118 0.072 ----- -2.759 -2.645 0.317 RESID 6 (A): 2.937 0.008 ----- -2.837 -2.656 -0.633 RESID 7 (K): 3.402 -0.018 ----- -1.438 -2.767 1.181 RESID 8 (F): 0.027 0.141 ----- -1.480 -2.155 -0.646 RESID 9 (E): -0.515 0.316 ----- -1.580 5.706 -0.596 RESID 10 (R): 4.344 0.294 ----- -1.196 -2.152 0.241 RESID 11 (Q): -2.084 -0.185 ----- -2.858 -2.767 0.330 RESID 12 (H): -7.604 0.393 ----- -3.504 -3.777 -0.287 RESID 13 (M): -3.684 1.600 ----- -4.743 -4.572 0.373 RESID 14 (D): -3.426 0.733 ----- -3.341 -4.479 0.288 RESID 15 (S): 9.651 0.800 ----- -0.946 -1.398 1.157 RESID 16 (G): 3.187 ----- ----- -2.360 ----- 0.169 RESID 17 (N): 1.740 -0.193 ----- -2.719 -3.034 -0.504 RESID 18 (S): 2.686 -0.728 ----- -3.776 -3.968 -0.029 RESID 19 (P): ----- -0.416 ----- -2.648 -1.248 ----- RESID 20 (S): -5.655 0.346 ----- -5.649 -0.291 -0.780 RESID 21 (S): -0.685 0.527 ----- -4.158 -0.460 0.024 RESID 22 (S): 1.355 0.788 ----- -5.219 -0.427 0.064 RESID 23 (S): 1.276 0.602 ----- -2.949 -1.335 0.063 RESID 24 (N): -0.104 0.532 ----- -5.394 -0.992 0.198 RESID 25 (Y): 2.570 -0.421 ----- -0.245 -0.465 0.427 RESID 26 (C): -3.695 -0.182 ----- -4.001 11.740 -0.264 RESID 27 (N): 2.559 -0.051 ----- -2.715 -4.017 -0.142 RESID 28 (L): -3.300 0.083 ----- -3.171 -1.880 -1.402 RESID 29 (M): -0.422 0.124 ----- -4.725 -3.829 -0.027 RESID 30 (M): -1.995 0.207 ----- -3.949 -3.505 0.243 RESID 31 (C): -3.550 0.565 ----- -5.933 11.691 -1.385 RESID 32 (C): 6.035 0.333 ----- -6.088 9.425 1.024 RESID 33 (R): -2.722 0.235 ----- -6.088 -4.503 -0.114 RESID 34 (K): -5.918 0.243 ----- -2.668 -4.585 -0.349 RESID 35 (M): -4.473 0.261 ----- -1.252 0.337 -0.002 RESID 36 (T): -3.698 0.330 ----- -3.247 -3.293 -0.798 RESID 37 (Q): -2.580 0.014 ----- -3.363 -3.081 -0.528 RESID 38 (G): 10.525 ----- ----- -2.214 ----- -0.339 RESID 39 (K): 2.078 0.039 ----- -1.757 -2.934 0.059 RESID 40 (C): 3.272 -0.603 ----- -4.699 4.338 0.136 RESID 41 (K): 8.187 -0.232 ----- -0.387 -2.440 -0.648 RESID 42 (P): ----- 0.151 ----- 0.088 -2.789 ----- RESID 43 (V): 0.212 0.334 ----- -2.561 -2.499 -0.339 RESID 44 (N): -3.769 -0.299 ----- -1.209 0.211 -0.688 RESID 45 (T): -1.587 0.866 ----- -3.977 -0.073 -1.371 RESID 46 (F): -2.019 0.234 ----- -0.915 -12.954 0.464 RESID 47 (V): 0.908 -0.164 ----- -2.131 -4.169 0.516 RESID 48 (H): 0.439 0.324 ----- -3.007 -5.897 -0.514 RESID 49 (E): -5.445 0.246 ----- -4.384 -5.638 -2.194 RESID 50 (S): 1.370 -0.534 ----- -1.500 -1.633 1.110 RESID 51 (L): -5.839 -0.095 ----- -2.057 -3.639 -0.157 RESID 52 (A): 0.379 0.054 ----- -2.515 -2.057 0.206 RESID 53 (D): 0.921 0.024 ----- -2.464 -3.644 0.383 RESID 54 (V): 1.577 0.080 ----- -2.639 -2.291 -0.494 RESID 55 (K): 0.572 -0.322 ----- -1.498 -2.198 0.996 RESID 56 (A): -1.595 0.044 ----- -3.591 -3.442 -0.371 RESID 57 (V): 2.008 -0.414 ----- -3.580 -2.369 -0.947 RESID 58 (C): -2.509 -0.489 ----- -8.469 10.380 -0.853 RESID 59 (S): -1.870 0.307 ----- -2.930 -1.516 -0.419 RESID 60 (Q): 3.344 -0.027 ----- -3.862 -8.761 -0.163 RESID 61 (K): 0.650 -0.234 ----- -0.332 -1.610 -0.700 RESID 62 (K): 2.738 1.110 ----- -1.722 -1.425 0.094 RESID 63 (V): -2.841 0.006 ----- -2.794 -0.829 -0.310 RESID 64 (T): 0.841 -0.320 ----- -1.063 -2.891 -0.120 RESID 65 (C): 1.616 -0.138 ----- -5.946 7.879 0.355 RESID 66 (K): 5.478 -0.155 ----- -0.884 -1.376 2.246 RESID 67 (D): -0.777 -0.109 ----- -3.949 -3.359 -0.259 RESID 68 (G): 0.819 ----- ----- -2.464 ----- -0.129 RESID 69 (Q): 1.516 0.189 ----- -3.205 -1.894 -1.123 RESID 70 (T): 2.022 0.013 ----- -2.127 -2.605 1.159 RESID 71 (N): -3.268 -0.029 ----- -2.752 -1.943 -0.523 RESID 72 (C): -1.208 0.615 ----- -0.019 17.816 -0.835 RESID 73 (Y): -4.603 0.088 ----- -1.990 0.027 -0.388 RESID 74 (Q): -1.458 0.640 ----- -4.892 ----- 0.379 RESID 75 (S): -0.167 0.171 ----- -3.177 -1.780 0.487 RESID 76 (K): 7.073 0.139 ----- -2.058 -2.392 0.070 RESID 77 (S): 4.197 0.149 ----- -3.051 -3.466 0.927 RESID 78 (T): -0.019 -0.989 ----- -3.221 -2.049 -0.154 RESID 79 (M): -1.035 -0.067 ----- -2.031 -3.168 -0.542 RESID 80 (R): 2.618 -0.522 ----- -0.306 -3.461 1.300 RESID 81 (I): -3.228 0.331 ----- -3.426 -2.234 -0.597 RESID 82 (T): 2.544 0.255 ----- -0.487 -0.498 0.098 RESID 83 (D): 1.489 0.422 ----- -3.339 -0.681 0.466 RESID 84 (C): -5.279 1.144 ----- -8.294 9.750 0.309 RESID 85 (R): -6.268 0.096 ----- -2.071 -4.470 -1.029 RESID 86 (E): 1.974 -0.534 ----- -0.721 -0.479 0.287 RESID 87 (T): -1.332 -0.013 ----- -2.379 -1.845 -0.918 RESID 88 (G): -1.320 ----- ----- -2.774 ----- 0.467 RESID 89 (S): 0.627 0.395 ----- -3.137 -1.393 -0.727 RESID 90 (S): 2.621 -0.180 ----- -3.017 -3.015 -1.036 RESID 91 (K): 2.898 -0.173 ----- -0.861 -1.449 -1.227 RESID 92 (Y): 6.538 -0.608 ----- -2.087 -2.539 0.667 RESID 93 (P): ----- -0.430 ----- -1.881 -1.092 ----- RESID 94 (N): 11.154 0.250 ----- -3.454 -2.768 0.598 RESID 95 (C): 3.138 0.471 ----- -9.956 7.869 -0.358 RESID 96 (A): 2.580 0.168 ----- -2.438 -1.478 0.707 RESID 97 (Y): -6.618 -0.425 ----- -1.475 -0.244 1.041 RESID 98 (K): 3.268 0.011 ----- -1.509 -4.710 0.400 RESID 99 (T): 5.948 0.575 ----- -2.000 -1.218 0.498 RESID 100 (T): -0.106 0.066 ----- -2.247 -0.502 0.016 RESID 101 (Q): -0.442 0.556 ----- -3.236 -2.266 0.007 RESID 102 (V): 0.732 -0.069 ----- -1.616 -2.229 -0.232 RESID 103 (E): 2.577 -0.068 ----- -1.755 -2.272 -0.385 RESID 104 (K): -0.658 0.203 ----- -2.853 0.255 -0.020 RESID 105 (H): -0.363 -0.421 ----- -2.999 -3.977 0.551 RESID 106 (I): -5.674 0.647 ----- -4.688 0.321 -0.327 RESID 107 (I): -3.458 0.256 ----- -0.955 -0.319 -0.605 RESID 108 (V): -6.336 0.222 ----- -3.724 -3.419 -0.235 RESID 109 (A): -5.948 0.725 ----- -2.768 0.770 0.062 RESID 110 (C): -4.103 0.561 ----- -4.286 18.642 0.187 RESID 111 (G): -0.407 ----- ----- -2.574 ----- 0.379 RESID 112 (G): 0.499 ----- ----- -4.313 ----- 0.052 RESID 113 (K): -0.362 0.307 ----- -4.779 0.638 -0.341 RESID 114 (P): ----- 0.224 -172.675 -1.198 -0.778 ----- RESID 115 (S): 0.245 -0.218 ----- -2.656 -1.598 -0.137 RESID 116 (V): -0.007 0.131 ----- -1.506 -2.460 -0.161 RESID 117 (P): ----- -0.213 ----- -2.458 -4.652 ----- RESID 118 (V): -2.954 0.235 ----- -3.291 -1.868 0.240 RESID 119 (H): 3.739 1.123 ----- -1.231 -3.421 0.700 RESID 120 (F): ----- -0.308 ----- -1.099 -5.030 ----- RESID 121 (D): 4.129 0.115 ----- 0.831 0.893 0.392 RESID 122 (A): -1.751 0.007 ----- -2.520 -1.786 0.223 RESID 123 (S): -2.719 -0.271 ----- -3.178 -2.485 -0.290 DATA CS_STAT_INFO N RMS: 3.670 ppm Count: 116 Average Difference: -0.160 +/- 3.683 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 119 Average Difference: -0.109 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 172.675 ppm Count: 1 Average Difference: 172.675 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.284 ppm Count: 122 Average Difference: 2.816 +/- 1.696 ppm DATA CS_STAT_INFO CB RMS: 4.536 ppm Count: 115 Average Difference: 1.136 +/- 4.411 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 116 Average Difference: 0.051 +/- 0.653 ppm