For BMRB entry 19713: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.558 -1.685 RESID 2 (L): HA 4.840 4.840 4.759 0.081 RESID 2 (L): CA 53.699 53.699 54.804 -1.105 RESID 2 (L): CB 46.543 46.543 43.598 2.945 RESID 2 (L): H 8.977 8.977 8.436 0.541 RESID 3 (M): N 128.873 128.873 124.320 4.553 RESID 3 (M): HA 3.402 3.402 4.383 -0.981 RESID 3 (M): CA 55.648 55.648 55.689 -0.041 RESID 3 (M): CB 31.068 31.068 32.636 -1.568 RESID 3 (M): H 8.669 8.669 8.529 0.140 RESID 4 (I): N 127.600 127.600 124.066 3.534 RESID 4 (I): HA 3.923 3.923 3.999 -0.076 RESID 4 (I): CA 59.664 59.664 61.909 -2.245 RESID 4 (I): CB 37.874 37.874 37.781 0.093 RESID 4 (I): H 8.843 8.843 8.503 0.340 RESID 5 (T): N 109.859 109.859 110.660 -0.801 RESID 5 (T): HA 4.232 4.232 4.242 -0.010 RESID 5 (T): CA 60.044 60.044 61.387 -1.343 RESID 5 (T): CB 98.915 98.915 69.148 29.767 RESID 5 (T): H 7.255 7.255 7.521 -0.266 RESID 6 (S): N 116.037 116.037 116.197 -0.160 RESID 6 (S): HA 5.353 5.353 4.606 0.747 RESID 6 (S): CA 56.774 56.774 57.572 -0.798 RESID 6 (S): CB 64.813 64.813 64.231 0.582 RESID 6 (S): H 7.717 7.717 7.904 -0.188 RESID 7 (F): N 121.810 121.810 123.892 -2.082 RESID 7 (F): HA 4.911 4.911 4.643 0.268 RESID 7 (F): CA 56.763 56.763 56.574 0.189 RESID 7 (F): CB 43.423 43.423 40.551 2.872 RESID 7 (F): H 8.928 8.928 8.234 0.694 RESID 8 (A): HA 4.595 4.595 4.500 0.095 RESID 8 (A): CA 53.578 53.578 52.012 1.566 RESID 8 (A): CB 19.050 19.050 19.122 -0.072 RESID 9 (N): N 116.543 116.543 117.357 -0.814 RESID 9 (N): HA 5.250 5.250 4.973 0.277 RESID 9 (N): CA 49.672 49.672 51.909 -2.237 RESID 9 (N): CB 39.758 39.758 40.460 -0.702 RESID 9 (N): H 8.133 8.133 7.975 0.158 RESID 10 (P): HA 4.338 4.338 4.464 -0.126 RESID 10 (P): CA 64.578 64.578 65.088 -0.510 RESID 10 (P): CB 32.355 32.355 32.246 0.109 RESID 11 (R): N 118.730 118.730 119.600 -0.870 RESID 11 (R): HA 4.154 4.154 4.036 0.118 RESID 11 (R): CA 58.851 58.851 59.783 -0.932 RESID 11 (R): CB 29.603 29.603 29.825 -0.222 RESID 11 (R): H 8.091 8.091 8.645 -0.554 RESID 12 (V): N 122.396 122.396 118.206 4.190 RESID 12 (V): HA 3.635 3.635 3.616 0.019 RESID 12 (V): CA 65.532 65.532 65.584 -0.052 RESID 12 (V): CB 31.762 31.762 31.279 0.482 RESID 12 (V): H 7.235 7.235 7.944 -0.709 RESID 13 (A): N 119.674 119.674 121.542 -1.868 RESID 13 (A): HA 3.124 3.124 4.040 -0.916 RESID 13 (A): CA 54.715 54.715 55.596 -0.881 RESID 13 (A): CB 18.757 18.757 17.966 0.791 RESID 13 (A): H 6.857 6.857 7.683 -0.826 RESID 14 (Q): N 115.202 115.202 119.310 -4.108 RESID 14 (Q): HA 3.683 3.683 4.020 -0.337 RESID 14 (Q): CA 57.788 57.788 58.367 -0.579 RESID 14 (Q): CB 28.407 28.407 28.226 0.181 RESID 14 (Q): H 7.800 7.800 8.460 -0.660 RESID 15 (A): N 121.416 121.416 122.148 -0.732 RESID 15 (A): HA 4.297 4.297 4.015 0.282 RESID 15 (A): CA 54.990 54.990 55.044 -0.054 RESID 15 (A): CB 17.736 17.736 17.967 -0.231 RESID 15 (A): H 7.882 7.882 8.154 -0.272 RESID 16 (F): N 120.765 120.765 118.855 1.910 RESID 16 (F): HA 3.612 3.612 4.456 -0.844 RESID 16 (F): CA 61.141 61.141 62.765 -1.624 RESID 16 (F): CB 38.658 38.658 39.220 -0.562 RESID 16 (F): H 8.150 8.150 8.655 -0.504 RESID 17 (V): N 120.622 120.622 116.048 4.574 RESID 17 (V): HA 3.211 3.211 3.621 -0.410 RESID 17 (V): CA 67.635 67.635 65.029 2.606 RESID 17 (V): CB 31.503 31.503 30.616 0.887 RESID 17 (V): H 8.193 8.193 8.209 -0.016 RESID 18 (D): N 123.142 123.142 122.267 0.875 RESID 18 (D): HA 4.393 4.393 4.378 0.015 RESID 18 (D): CA 57.549 57.549 57.857 -0.308 RESID 18 (D): CB 39.822 39.822 41.201 -1.379 RESID 18 (D): H 9.093 9.093 8.238 0.855 RESID 19 (Y): N 122.100 122.100 118.537 3.563 RESID 19 (Y): HA 4.389 4.389 4.374 0.015 RESID 19 (Y): CA 60.794 60.794 60.212 0.583 RESID 19 (Y): CB 37.987 37.987 38.084 -0.097 RESID 19 (Y): H 8.142 8.142 8.103 0.039 RESID 20 (M): N 119.265 119.265 116.173 3.092 RESID 20 (M): HA 3.987 3.987 3.873 0.114 RESID 20 (M): CA 56.147 56.147 56.865 -0.718 RESID 20 (M): CB 28.818 28.818 32.306 -3.488 RESID 20 (M): H 8.421 8.421 7.418 1.003 RESID 21 (A): N 124.076 124.076 122.402 1.674 RESID 21 (A): HA 4.095 4.095 4.287 -0.192 RESID 21 (A): CA 55.540 55.540 54.793 0.747 RESID 21 (A): CB 17.316 17.316 18.302 -0.987 RESID 21 (A): H 8.107 8.107 7.897 0.210 RESID 22 (T): N 111.538 111.538 112.660 -1.122 RESID 22 (T): HA 4.236 4.236 4.108 0.128 RESID 22 (T): CA 64.631 64.631 64.890 -0.259 RESID 22 (T): CB 69.311 69.311 68.831 0.480 RESID 22 (T): H 7.590 7.590 7.897 -0.307 RESID 23 (Q): N 118.055 118.055 118.450 -0.395 RESID 23 (Q): HA 4.361 4.361 4.394 -0.033 RESID 23 (Q): CA 53.733 53.733 55.743 -2.010 RESID 23 (Q): CB 28.847 28.847 29.145 -0.298 RESID 23 (Q): H 7.219 7.219 7.865 -0.646 RESID 24 (G): N 106.367 106.367 107.792 -1.425 RESID 24 (G): CA 45.484 45.484 45.044 0.440 RESID 24 (G): H 7.641 7.641 7.755 -0.114 RESID 25 (V): N 120.869 120.869 120.711 0.158 RESID 25 (V): HA 4.262 4.262 4.302 -0.040 RESID 25 (V): CA 60.880 60.880 60.930 -0.050 RESID 25 (V): CB 33.830 33.830 33.461 0.369 RESID 25 (V): H 7.664 7.664 8.185 -0.521 RESID 26 (I): N 128.372 128.372 127.706 0.666 RESID 26 (I): HA 3.923 3.923 4.149 -0.226 RESID 26 (I): CA 59.995 59.995 60.401 -0.406 RESID 26 (I): CB 36.936 36.936 37.527 -0.591 RESID 26 (I): H 9.003 9.003 8.503 0.500 RESID 27 (L): N 130.068 130.068 125.884 4.184 RESID 27 (L): HA 5.214 5.214 4.755 0.459 RESID 27 (L): CA 53.023 53.023 53.915 -0.892 RESID 27 (L): CB 44.804 44.804 44.417 0.387 RESID 27 (L): H 8.291 8.291 8.324 -0.033 RESID 28 (T): N 111.171 111.171 115.502 -4.331 RESID 28 (T): HA 4.763 4.763 4.531 0.232 RESID 28 (T): CA 60.132 60.132 61.428 -1.296 RESID 28 (T): CB 71.760 71.760 70.429 1.331 RESID 28 (T): H 8.948 8.948 8.206 0.742 RESID 29 (I): N 121.390 121.390 121.875 -0.485 RESID 29 (I): HA 5.310 5.310 4.430 0.880 RESID 29 (I): CA 59.908 59.908 60.224 -0.316 RESID 29 (I): CB 40.768 40.768 39.503 1.265 RESID 29 (I): H 8.713 8.713 8.422 0.291 RESID 30 (Q): N 127.776 127.776 124.412 3.364 RESID 30 (Q): HA 4.772 4.772 4.561 0.211 RESID 30 (Q): CA 54.629 54.629 55.231 -0.602 RESID 30 (Q): CB 31.309 31.309 29.672 1.637 RESID 30 (Q): H 9.518 9.518 8.498 1.020 RESID 31 (Q): N 125.893 125.893 123.472 2.421 RESID 31 (Q): HA 5.263 5.263 4.503 0.760 RESID 31 (Q): CA 55.010 55.010 55.381 -0.371 RESID 31 (Q): CB 30.396 30.396 29.229 1.167 RESID 31 (Q): H 9.029 9.029 8.661 0.368 RESID 32 (H): N 121.451 121.451 124.305 -2.854 RESID 32 (H): HA 4.966 4.966 4.404 0.562 RESID 32 (H): CA 54.514 54.514 56.383 -1.869 RESID 32 (H): CB 30.661 30.661 30.506 0.155 RESID 32 (H): H 8.912 8.912 8.607 0.305 RESID 33 (N): N 121.954 121.954 121.593 0.361 RESID 33 (N): HA 5.200 5.200 4.964 0.236 RESID 33 (N): CA 53.106 53.106 53.029 0.077 RESID 33 (N): CB 40.448 40.448 39.872 0.576 RESID 33 (N): H 8.940 8.940 8.577 0.363 RESID 34 (Q): N 123.175 123.175 122.335 0.840 RESID 34 (Q): HA 4.619 4.619 4.536 0.083 RESID 34 (Q): CA 55.582 55.582 56.010 -0.428 RESID 34 (Q): CB 32.175 32.175 31.353 0.822 RESID 34 (Q): H 8.648 8.648 8.601 0.047 RESID 35 (S): N 118.568 118.568 120.451 -1.883 RESID 35 (S): HA 4.784 4.784 4.644 0.140 RESID 35 (S): CA 57.693 57.693 57.768 -0.075 RESID 35 (S): CB 64.218 64.218 63.888 0.330 RESID 35 (S): H 8.744 8.744 8.530 0.214 RESID 36 (D): N 127.988 127.988 126.379 1.609 RESID 36 (D): HA 4.987 4.987 4.804 0.183 RESID 36 (D): CA 54.132 54.132 53.566 0.566 RESID 36 (D): CB 41.904 41.904 41.797 0.107 RESID 36 (D): H 8.909 8.909 8.671 0.238 RESID 37 (V): N 122.751 122.751 124.162 -1.411 RESID 37 (V): HA 4.977 4.977 4.392 0.585 RESID 37 (V): CA 61.821 61.821 61.770 0.051 RESID 37 (V): CB 33.099 33.099 31.798 1.301 RESID 37 (V): H 8.691 8.691 8.496 0.195 RESID 38 (W): N 128.913 128.913 127.517 1.396 RESID 38 (W): HA 5.082 5.082 5.012 0.070 RESID 38 (W): CA 56.773 56.773 55.453 1.321 RESID 38 (W): CB 32.208 32.208 29.493 2.715 RESID 38 (W): H 9.644 9.644 7.774 1.870 RESID 39 (L): N 122.523 122.523 121.860 0.663 RESID 39 (L): HA 4.851 4.851 4.678 0.173 RESID 39 (L): CA 53.407 53.407 55.029 -1.621 RESID 39 (L): CB 46.898 46.898 44.559 2.338 RESID 39 (L): H 9.378 9.378 8.343 1.035 RESID 40 (A): N 129.759 129.759 125.688 4.071 RESID 40 (A): HA 4.578 4.578 4.428 0.150 RESID 40 (A): CA 54.291 54.291 52.701 1.590 RESID 40 (A): CB 19.036 19.036 19.126 -0.090 RESID 40 (A): H 8.806 8.806 8.435 0.371 RESID 41 (D): N 115.611 115.611 119.633 -4.022 RESID 41 (D): HA 4.825 4.825 4.633 0.192 RESID 41 (D): CA 52.017 52.017 53.132 -1.115 RESID 41 (D): CB 38.617 38.617 39.689 -1.072 RESID 41 (D): H 7.774 7.774 8.366 -0.592 RESID 42 (E): N 123.031 123.031 124.910 -1.879 RESID 42 (E): HA 3.634 3.634 3.938 -0.304 RESID 42 (E): CA 59.689 59.689 59.599 0.090 RESID 42 (E): CB 28.633 28.633 29.626 -0.993 RESID 42 (E): H 8.508 8.508 8.333 0.175 RESID 43 (S): N 116.358 116.358 116.046 0.312 RESID 43 (S): HA 4.373 4.373 4.138 0.235 RESID 43 (S): CA 61.171 61.171 60.809 0.362 RESID 43 (S): CB 62.526 62.526 62.932 -0.406 RESID 43 (S): H 8.325 8.325 8.135 0.190 RESID 44 (Q): N 118.846 118.846 119.121 -0.275 RESID 44 (Q): HA 4.662 4.662 4.298 0.364 RESID 44 (Q): CA 54.473 54.473 56.346 -1.873 RESID 44 (Q): CB 28.135 28.135 28.359 -0.224 RESID 44 (Q): H 7.741 7.741 8.060 -0.319 RESID 45 (A): N 122.785 122.785 122.400 0.385 RESID 45 (A): HA 3.550 3.550 4.042 -0.492 RESID 45 (A): CA 56.963 56.963 55.087 1.876 RESID 45 (A): CB 18.797 18.797 18.347 0.450 RESID 45 (A): H 7.567 7.567 7.916 -0.349 RESID 46 (E): N 116.794 116.794 118.134 -1.340 RESID 46 (E): HA 4.032 4.032 4.054 -0.022 RESID 46 (E): CA 59.820 59.820 59.278 0.542 RESID 46 (E): CB 28.688 28.688 29.558 -0.870 RESID 46 (E): H 8.686 8.686 7.892 0.794 RESID 47 (R): N 122.101 122.101 120.241 1.860 RESID 47 (R): HA 4.245 4.245 4.059 0.186 RESID 47 (R): CA 58.813 58.813 58.943 -0.130 RESID 47 (R): CB 30.066 30.066 29.506 0.560 RESID 47 (R): H 8.042 8.042 8.188 -0.147 RESID 48 (V): N 118.395 118.395 116.838 1.557 RESID 48 (V): HA 3.650 3.650 3.794 -0.144 RESID 48 (V): CA 66.962 66.962 66.202 0.760 RESID 48 (V): CB 31.254 31.254 31.534 -0.280 RESID 48 (V): H 8.466 8.466 8.330 0.136 RESID 49 (R): N 119.126 119.126 120.635 -1.509 RESID 49 (R): HA 3.871 3.871 3.937 -0.066 RESID 49 (R): CA 60.756 60.756 59.830 0.926 RESID 49 (R): CB 29.559 29.559 29.927 -0.368 RESID 49 (R): H 8.604 8.604 7.646 0.958 RESID 50 (A): N 123.287 123.287 121.933 1.354 RESID 50 (A): HA 4.274 4.274 4.149 0.125 RESID 50 (A): CA 55.122 55.122 55.170 -0.048 RESID 50 (A): CB 18.008 18.008 18.102 -0.094 RESID 50 (A): H 8.081 8.081 8.067 0.014 RESID 51 (E): N 118.576 118.576 118.781 -0.205 RESID 51 (E): HA 4.449 4.449 4.013 0.436 RESID 51 (E): CA 58.341 58.341 58.737 -0.397 RESID 51 (E): CB 30.118 30.118 29.216 0.902 RESID 51 (E): H 8.386 8.386 7.795 0.591 RESID 52 (L): N 122.397 122.397 120.571 1.826 RESID 52 (L): HA 3.938 3.938 4.075 -0.137 RESID 52 (L): CA 57.745 57.745 58.451 -0.706 RESID 52 (L): CB 41.243 41.243 41.753 -0.510 RESID 52 (L): H 8.976 8.976 8.475 0.501 RESID 53 (A): N 119.025 119.025 120.870 -1.845 RESID 53 (A): HA 4.054 4.054 3.982 0.072 RESID 53 (A): CA 55.094 55.094 55.134 -0.040 RESID 53 (A): CB 17.597 17.597 18.153 -0.556 RESID 53 (A): H 7.418 7.418 7.970 -0.552 RESID 54 (R): N 116.311 116.311 117.369 -1.058 RESID 54 (R): HA 4.136 4.136 4.190 -0.054 RESID 54 (R): CA 58.686 58.686 58.564 0.122 RESID 54 (R): CB 30.440 30.440 30.353 0.087 RESID 54 (R): H 7.316 7.316 7.791 -0.475 RESID 55 (F): N 122.048 122.048 121.192 0.856 RESID 55 (F): HA 4.033 4.033 4.366 -0.333 RESID 55 (F): CA 60.786 60.786 59.846 0.940 RESID 55 (F): CB 40.056 40.056 39.567 0.489 RESID 55 (F): H 8.729 8.729 7.973 0.756 RESID 56 (L): N 116.538 116.538 120.834 -4.296 RESID 56 (L): HA 4.043 4.043 3.915 0.128 RESID 56 (L): CA 55.717 55.717 57.821 -2.104 RESID 56 (L): CB 42.035 42.035 41.917 0.117 RESID 56 (L): H 8.133 8.133 8.865 -0.732 RESID 57 (E): N 118.454 118.454 116.718 1.736 RESID 57 (E): HA 4.104 4.104 4.167 -0.063 RESID 57 (E): CA 57.554 57.554 56.806 0.748 RESID 57 (E): CB 30.026 30.026 29.738 0.288 RESID 57 (E): H 7.479 7.479 7.988 -0.509 RESID 58 (N): N 116.134 116.134 119.780 -3.646 RESID 58 (N): HA 4.906 4.906 5.017 -0.111 RESID 58 (N): CA 51.164 51.164 50.177 0.987 RESID 58 (N): CB 38.811 38.811 38.326 0.485 RESID 58 (N): H 7.722 7.722 7.816 -0.094 RESID 59 (P): HA 4.090 4.090 4.307 -0.217 RESID 59 (P): CA 63.883 63.883 63.212 0.671 RESID 59 (P): CB 31.856 31.856 30.924 0.932 RESID 60 (A): N 123.290 123.290 127.610 -4.320 RESID 60 (A): HA 4.196 4.196 4.337 -0.141 RESID 60 (A): CA 52.877 52.877 52.784 0.093 RESID 60 (A): CB 18.898 18.898 20.426 -1.528 RESID 60 (A): H 7.995 7.995 7.938 0.057 RESID 61 (D): N 118.409 118.409 118.992 -0.583 RESID 61 (D): HA 4.575 4.575 4.617 -0.042 RESID 61 (D): CA 54.274 54.274 55.551 -1.277 RESID 61 (D): CB 40.887 40.887 41.933 -1.046 RESID 61 (D): H 7.985 7.985 8.151 -0.166 RESID 62 (L): N 121.754 121.754 118.223 3.531 RESID 62 (L): HA 4.170 4.170 4.202 -0.032 RESID 62 (L): CA 55.673 55.673 56.905 -1.232 RESID 62 (L): CB 41.992 41.992 41.468 0.524 RESID 62 (L): H 7.921 7.921 8.216 -0.295 N HA C CA CB H RESID 3 (M): 4.553 -0.981 ----- -0.041 -1.568 0.140 RESID 4 (I): 3.534 -0.076 ----- -2.245 0.093 0.340 RESID 5 (T): -0.801 -0.010 ----- -1.343 29.767 -0.266 RESID 6 (S): -0.160 0.747 ----- -0.798 0.582 -0.188 RESID 7 (F): -2.082 0.268 ----- 0.189 2.872 0.694 RESID 8 (A): ----- 0.095 ----- 1.566 -0.072 ----- RESID 9 (N): -0.814 0.277 ----- -2.237 -0.702 0.158 RESID 10 (P): ----- -0.126 ----- -0.510 0.109 ----- RESID 11 (R): -0.870 0.118 ----- -0.932 -0.222 -0.554 RESID 12 (V): 4.190 0.019 ----- -0.052 0.482 -0.709 RESID 13 (A): -1.868 -0.916 ----- -0.881 0.791 -0.826 RESID 14 (Q): -4.108 -0.337 ----- -0.579 0.181 -0.660 RESID 15 (A): -0.732 0.282 ----- -0.054 -0.231 -0.272 RESID 16 (F): 1.910 -0.844 ----- -1.624 -0.562 -0.504 RESID 17 (V): 4.574 -0.410 ----- 2.606 0.887 -0.016 RESID 18 (D): 0.875 0.015 ----- -0.308 -1.379 0.855 RESID 19 (Y): 3.563 0.015 ----- 0.583 -0.097 0.039 RESID 20 (M): 3.092 0.114 ----- -0.718 -3.488 1.003 RESID 21 (A): 1.674 -0.192 ----- 0.747 -0.987 0.210 RESID 22 (T): -1.122 0.128 ----- -0.259 0.480 -0.307 RESID 23 (Q): -0.395 -0.033 ----- -2.010 -0.298 -0.646 RESID 24 (G): -1.425 ----- ----- 0.440 ----- -0.114 RESID 25 (V): 0.158 -0.040 ----- -0.050 0.369 -0.521 RESID 26 (I): 0.666 -0.226 ----- -0.406 -0.591 0.500 RESID 27 (L): 4.184 0.459 ----- -0.892 0.387 -0.033 RESID 28 (T): -4.331 0.232 ----- -1.296 1.331 0.742 RESID 29 (I): -0.485 0.880 ----- -0.316 1.265 0.291 RESID 30 (Q): 3.364 0.211 ----- -0.602 1.637 1.020 RESID 31 (Q): 2.421 0.760 ----- -0.371 1.167 0.368 RESID 32 (H): -2.854 0.562 ----- -1.869 0.155 0.305 RESID 33 (N): 0.361 0.236 ----- 0.077 0.576 0.363 RESID 34 (Q): 0.840 0.083 ----- -0.428 0.822 0.047 RESID 35 (S): -1.883 0.140 ----- -0.075 0.330 0.214 RESID 36 (D): 1.609 0.183 ----- 0.566 0.107 0.238 RESID 37 (V): -1.411 0.585 ----- 0.051 1.301 0.195 RESID 38 (W): 1.396 0.070 ----- 1.321 2.715 1.870 RESID 39 (L): 0.663 0.173 ----- -1.621 2.338 1.035 RESID 40 (A): 4.071 0.150 ----- 1.590 -0.090 0.371 RESID 41 (D): -4.022 0.192 ----- -1.115 -1.072 -0.592 RESID 42 (E): -1.879 -0.304 ----- 0.090 -0.993 0.175 RESID 43 (S): 0.312 0.235 ----- 0.362 -0.406 0.190 RESID 44 (Q): -0.275 0.364 ----- -1.873 -0.224 -0.319 RESID 45 (A): 0.385 -0.492 ----- 1.876 0.450 -0.349 RESID 46 (E): -1.340 -0.022 ----- 0.542 -0.870 0.794 RESID 47 (R): 1.860 0.186 ----- -0.130 0.560 -0.147 RESID 48 (V): 1.557 -0.144 ----- 0.760 -0.280 0.136 RESID 49 (R): -1.509 -0.066 ----- 0.926 -0.368 0.958 RESID 50 (A): 1.354 0.125 ----- -0.048 -0.094 0.014 RESID 51 (E): -0.205 0.436 ----- -0.397 0.902 0.591 RESID 52 (L): 1.826 -0.137 ----- -0.706 -0.510 0.501 RESID 53 (A): -1.845 0.072 ----- -0.040 -0.556 -0.552 RESID 54 (R): -1.058 -0.054 ----- 0.122 0.087 -0.475 RESID 55 (F): 0.856 -0.333 ----- 0.940 0.489 0.756 RESID 56 (L): -4.296 0.128 ----- -2.104 0.117 -0.732 RESID 57 (E): 1.736 -0.063 ----- 0.748 0.288 -0.509 RESID 58 (N): -3.646 -0.111 ----- 0.987 0.485 -0.094 RESID 59 (P): ----- -0.217 ----- 0.671 0.932 ----- RESID 60 (A): -4.320 -0.141 ----- 0.093 -1.528 0.057 RESID 61 (D): -0.583 -0.042 ----- -1.277 -1.046 -0.166 RESID 62 (L): 3.531 -0.032 ----- -1.232 0.524 -0.295 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 58 Average Difference: -0.157 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 62 Average Difference: -0.046 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 61 Average Difference: 0.241 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 3.996 ppm Count: 60 Average Difference: -0.672 +/- 3.972 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 58 Average Difference: -0.101 +/- 0.550 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.603 -1.730 RESID 2 (L): HA 4.840 4.840 4.752 0.088 RESID 2 (L): CA 53.699 53.699 54.813 -1.114 RESID 2 (L): CB 46.543 46.543 43.619 2.924 RESID 2 (L): H 8.977 8.977 8.443 0.534 RESID 3 (M): N 128.873 128.873 124.319 4.554 RESID 3 (M): HA 3.402 3.402 4.375 -0.973 RESID 3 (M): CA 55.648 55.648 55.678 -0.030 RESID 3 (M): CB 31.068 31.068 32.587 -1.519 RESID 3 (M): H 8.669 8.669 8.532 0.137 RESID 4 (I): N 127.600 127.600 123.823 3.777 RESID 4 (I): HA 3.923 3.923 3.986 -0.063 RESID 4 (I): CA 59.664 59.664 61.784 -2.120 RESID 4 (I): CB 37.874 37.874 37.828 0.046 RESID 4 (I): H 8.843 8.843 8.576 0.267 RESID 5 (T): N 109.859 109.859 110.073 -0.214 RESID 5 (T): HA 4.232 4.232 4.223 0.009 RESID 5 (T): CA 60.044 60.044 61.335 -1.291 RESID 5 (T): CB 98.915 98.915 68.743 30.172 RESID 5 (T): H 7.255 7.255 7.483 -0.228 RESID 6 (S): N 116.037 116.037 116.290 -0.253 RESID 6 (S): HA 5.353 5.353 4.672 0.681 RESID 6 (S): CA 56.774 56.774 57.791 -1.017 RESID 6 (S): CB 64.813 64.813 64.110 0.703 RESID 6 (S): H 7.717 7.717 7.969 -0.252 RESID 7 (F): N 121.810 121.810 124.356 -2.546 RESID 7 (F): HA 4.911 4.911 4.656 0.255 RESID 7 (F): CA 56.763 56.763 56.514 0.249 RESID 7 (F): CB 43.423 43.423 40.492 2.931 RESID 7 (F): H 8.928 8.928 8.226 0.702 RESID 8 (A): HA 4.595 4.595 4.510 0.085 RESID 8 (A): CA 53.578 53.578 51.978 1.600 RESID 8 (A): CB 19.050 19.050 18.981 0.069 RESID 9 (N): N 116.543 116.543 117.213 -0.670 RESID 9 (N): HA 5.250 5.250 4.914 0.336 RESID 9 (N): CA 49.672 49.672 52.635 -2.963 RESID 9 (N): CB 39.758 39.758 40.689 -0.931 RESID 9 (N): H 8.133 8.133 7.744 0.389 RESID 10 (P): HA 4.338 4.338 4.475 -0.137 RESID 10 (P): CA 64.578 64.578 65.292 -0.714 RESID 10 (P): CB 32.355 32.355 32.349 0.006 RESID 11 (R): N 118.730 118.730 119.124 -0.394 RESID 11 (R): HA 4.154 4.154 4.086 0.068 RESID 11 (R): CA 58.851 58.851 59.428 -0.577 RESID 11 (R): CB 29.603 29.603 29.204 0.399 RESID 11 (R): H 8.091 8.091 8.677 -0.586 RESID 12 (V): N 122.396 122.396 119.373 3.023 RESID 12 (V): HA 3.635 3.635 3.763 -0.128 RESID 12 (V): CA 65.532 65.532 65.650 -0.118 RESID 12 (V): CB 31.762 31.762 31.066 0.696 RESID 12 (V): H 7.235 7.235 7.815 -0.580 RESID 13 (A): N 119.674 119.674 121.695 -2.021 RESID 13 (A): HA 3.124 3.124 4.068 -0.944 RESID 13 (A): CA 54.715 54.715 55.652 -0.937 RESID 13 (A): CB 18.757 18.757 18.017 0.740 RESID 13 (A): H 6.857 6.857 7.809 -0.952 RESID 14 (Q): N 115.202 115.202 119.278 -4.076 RESID 14 (Q): HA 3.683 3.683 4.031 -0.348 RESID 14 (Q): CA 57.788 57.788 58.335 -0.547 RESID 14 (Q): CB 28.407 28.407 28.185 0.222 RESID 14 (Q): H 7.800 7.800 8.442 -0.642 RESID 15 (A): N 121.416 121.416 122.202 -0.786 RESID 15 (A): HA 4.297 4.297 4.024 0.273 RESID 15 (A): CA 54.990 54.990 55.047 -0.057 RESID 15 (A): CB 17.736 17.736 17.968 -0.233 RESID 15 (A): H 7.882 7.882 8.030 -0.148 RESID 16 (F): N 120.765 120.765 118.627 2.138 RESID 16 (F): HA 3.612 3.612 4.449 -0.837 RESID 16 (F): CA 61.141 61.141 62.665 -1.524 RESID 16 (F): CB 38.658 38.658 39.351 -0.693 RESID 16 (F): H 8.150 8.150 8.612 -0.462 RESID 17 (V): N 120.622 120.622 115.168 5.454 RESID 17 (V): HA 3.211 3.211 3.553 -0.342 RESID 17 (V): CA 67.635 67.635 66.251 1.384 RESID 17 (V): CB 31.503 31.503 31.346 0.157 RESID 17 (V): H 8.193 8.193 8.235 -0.042 RESID 18 (D): N 123.142 123.142 121.940 1.202 RESID 18 (D): HA 4.393 4.393 4.349 0.044 RESID 18 (D): CA 57.549 57.549 57.947 -0.398 RESID 18 (D): CB 39.822 39.822 41.271 -1.449 RESID 18 (D): H 9.093 9.093 8.193 0.900 RESID 19 (Y): N 122.100 122.100 118.583 3.517 RESID 19 (Y): HA 4.389 4.389 4.339 0.050 RESID 19 (Y): CA 60.794 60.794 60.188 0.606 RESID 19 (Y): CB 37.987 37.987 37.995 -0.008 RESID 19 (Y): H 8.142 8.142 8.100 0.042 RESID 20 (M): N 119.265 119.265 116.225 3.040 RESID 20 (M): HA 3.987 3.987 3.842 0.145 RESID 20 (M): CA 56.147 56.147 56.936 -0.789 RESID 20 (M): CB 28.818 28.818 32.343 -3.525 RESID 20 (M): H 8.421 8.421 7.413 1.008 RESID 21 (A): N 124.076 124.076 122.572 1.504 RESID 21 (A): HA 4.095 4.095 4.226 -0.131 RESID 21 (A): CA 55.540 55.540 54.848 0.692 RESID 21 (A): CB 17.316 17.316 18.310 -0.994 RESID 21 (A): H 8.107 8.107 7.991 0.116 RESID 22 (T): N 111.538 111.538 112.193 -0.655 RESID 22 (T): HA 4.236 4.236 4.108 0.128 RESID 22 (T): CA 64.631 64.631 64.512 0.119 RESID 22 (T): CB 69.311 69.311 68.729 0.582 RESID 22 (T): H 7.590 7.590 7.849 -0.259 RESID 23 (Q): N 118.055 118.055 118.298 -0.243 RESID 23 (Q): HA 4.361 4.361 4.358 0.003 RESID 23 (Q): CA 53.733 53.733 55.673 -1.940 RESID 23 (Q): CB 28.847 28.847 29.162 -0.315 RESID 23 (Q): H 7.219 7.219 7.466 -0.247 RESID 24 (G): N 106.367 106.367 107.693 -1.326 RESID 24 (G): CA 45.484 45.484 45.103 0.381 RESID 24 (G): H 7.641 7.641 7.871 -0.230 RESID 25 (V): N 120.869 120.869 121.016 -0.147 RESID 25 (V): HA 4.262 4.262 4.304 -0.042 RESID 25 (V): CA 60.880 60.880 60.999 -0.119 RESID 25 (V): CB 33.830 33.830 33.041 0.789 RESID 25 (V): H 7.664 7.664 8.046 -0.382 RESID 26 (I): N 128.372 128.372 128.050 0.322 RESID 26 (I): HA 3.923 3.923 4.138 -0.215 RESID 26 (I): CA 59.995 59.995 60.249 -0.254 RESID 26 (I): CB 36.936 36.936 37.515 -0.579 RESID 26 (I): H 9.003 9.003 8.465 0.538 RESID 27 (L): N 130.068 130.068 126.317 3.751 RESID 27 (L): HA 5.214 5.214 4.756 0.458 RESID 27 (L): CA 53.023 53.023 53.462 -0.438 RESID 27 (L): CB 44.804 44.804 44.480 0.324 RESID 27 (L): H 8.291 8.291 8.373 -0.082 RESID 28 (T): N 111.171 111.171 115.449 -4.278 RESID 28 (T): HA 4.763 4.763 4.535 0.228 RESID 28 (T): CA 60.132 60.132 61.403 -1.271 RESID 28 (T): CB 71.760 71.760 70.473 1.287 RESID 28 (T): H 8.948 8.948 8.231 0.717 RESID 29 (I): N 121.390 121.390 121.906 -0.516 RESID 29 (I): HA 5.310 5.310 4.431 0.879 RESID 29 (I): CA 59.908 59.908 60.275 -0.367 RESID 29 (I): CB 40.768 40.768 39.487 1.281 RESID 29 (I): H 8.713 8.713 8.423 0.290 RESID 30 (Q): N 127.776 127.776 124.363 3.413 RESID 30 (Q): HA 4.772 4.772 4.559 0.213 RESID 30 (Q): CA 54.629 54.629 55.241 -0.612 RESID 30 (Q): CB 31.309 31.309 29.593 1.716 RESID 30 (Q): H 9.518 9.518 8.489 1.029 RESID 31 (Q): N 125.893 125.893 123.710 2.183 RESID 31 (Q): HA 5.263 5.263 4.445 0.818 RESID 31 (Q): CA 55.010 55.010 55.584 -0.574 RESID 31 (Q): CB 30.396 30.396 29.473 0.923 RESID 31 (Q): H 9.029 9.029 8.614 0.415 RESID 32 (H): N 121.451 121.451 121.101 0.350 RESID 32 (H): HA 4.966 4.966 4.811 0.155 RESID 32 (H): CA 54.514 54.514 54.903 -0.389 RESID 32 (H): CB 30.661 30.661 29.835 0.825 RESID 32 (H): H 8.912 8.912 8.197 0.715 RESID 33 (N): N 121.954 121.954 121.556 0.398 RESID 33 (N): HA 5.200 5.200 4.679 0.521 RESID 33 (N): CA 53.106 53.106 53.212 -0.107 RESID 33 (N): CB 40.448 40.448 39.004 1.444 RESID 33 (N): H 8.940 8.940 8.685 0.255 RESID 34 (Q): N 123.175 123.175 120.557 2.618 RESID 34 (Q): HA 4.619 4.619 4.636 -0.017 RESID 34 (Q): CA 55.582 55.582 55.303 0.279 RESID 34 (Q): CB 32.175 32.175 30.912 1.263 RESID 34 (Q): H 8.648 8.648 8.398 0.250 RESID 35 (S): N 118.568 118.568 116.205 2.363 RESID 35 (S): HA 4.784 4.784 4.593 0.191 RESID 35 (S): CA 57.693 57.693 58.060 -0.367 RESID 35 (S): CB 64.218 64.218 64.191 0.027 RESID 35 (S): H 8.744 8.744 8.178 0.566 RESID 36 (D): N 127.988 127.988 125.197 2.791 RESID 36 (D): HA 4.987 4.987 4.786 0.201 RESID 36 (D): CA 54.132 54.132 53.915 0.217 RESID 36 (D): CB 41.904 41.904 41.743 0.161 RESID 36 (D): H 8.909 8.909 8.587 0.322 RESID 37 (V): N 122.751 122.751 124.662 -1.911 RESID 37 (V): HA 4.977 4.977 4.395 0.582 RESID 37 (V): CA 61.821 61.821 61.703 0.118 RESID 37 (V): CB 33.099 33.099 32.187 0.912 RESID 37 (V): H 8.691 8.691 8.458 0.233 RESID 38 (W): N 128.913 128.913 127.745 1.168 RESID 38 (W): HA 5.082 5.082 5.016 0.066 RESID 38 (W): CA 56.773 56.773 55.376 1.397 RESID 38 (W): CB 32.208 32.208 29.464 2.744 RESID 38 (W): H 9.644 9.644 7.784 1.860 RESID 39 (L): N 122.523 122.523 121.917 0.606 RESID 39 (L): HA 4.851 4.851 4.676 0.175 RESID 39 (L): CA 53.407 53.407 55.010 -1.603 RESID 39 (L): CB 46.898 46.898 44.528 2.370 RESID 39 (L): H 9.378 9.378 8.346 1.032 RESID 40 (A): N 129.759 129.759 125.568 4.191 RESID 40 (A): HA 4.578 4.578 4.424 0.154 RESID 40 (A): CA 54.291 54.291 52.665 1.626 RESID 40 (A): CB 19.036 19.036 19.171 -0.135 RESID 40 (A): H 8.806 8.806 8.452 0.354 RESID 41 (D): N 115.611 115.611 119.668 -4.057 RESID 41 (D): HA 4.825 4.825 4.632 0.193 RESID 41 (D): CA 52.017 52.017 53.375 -1.358 RESID 41 (D): CB 38.617 38.617 39.753 -1.136 RESID 41 (D): H 7.774 7.774 8.386 -0.612 RESID 42 (E): N 123.031 123.031 124.165 -1.134 RESID 42 (E): HA 3.634 3.634 3.948 -0.314 RESID 42 (E): CA 59.689 59.689 59.512 0.177 RESID 42 (E): CB 28.633 28.633 29.671 -1.038 RESID 42 (E): H 8.508 8.508 8.255 0.253 RESID 43 (S): N 116.358 116.358 114.371 1.987 RESID 43 (S): HA 4.373 4.373 4.168 0.205 RESID 43 (S): CA 61.171 61.171 61.308 -0.137 RESID 43 (S): CB 62.526 62.526 62.879 -0.353 RESID 43 (S): H 8.325 8.325 8.091 0.234 RESID 44 (Q): N 118.846 118.846 119.018 -0.172 RESID 44 (Q): HA 4.662 4.662 4.418 0.244 RESID 44 (Q): CA 54.473 54.473 56.394 -1.921 RESID 44 (Q): CB 28.135 28.135 28.475 -0.340 RESID 44 (Q): H 7.741 7.741 7.928 -0.187 RESID 45 (A): N 122.785 122.785 123.165 -0.380 RESID 45 (A): HA 3.550 3.550 3.963 -0.413 RESID 45 (A): CA 56.963 56.963 55.239 1.724 RESID 45 (A): CB 18.797 18.797 18.152 0.645 RESID 45 (A): H 7.567 7.567 7.879 -0.312 RESID 46 (E): N 116.794 116.794 118.252 -1.458 RESID 46 (E): HA 4.032 4.032 3.962 0.070 RESID 46 (E): CA 59.820 59.820 59.824 -0.004 RESID 46 (E): CB 28.688 28.688 29.155 -0.467 RESID 46 (E): H 8.686 8.686 8.009 0.677 RESID 47 (R): N 122.101 122.101 120.440 1.661 RESID 47 (R): HA 4.245 4.245 4.041 0.204 RESID 47 (R): CA 58.813 58.813 59.051 -0.238 RESID 47 (R): CB 30.066 30.066 30.013 0.053 RESID 47 (R): H 8.042 8.042 8.032 0.010 RESID 48 (V): N 118.395 118.395 116.828 1.567 RESID 48 (V): HA 3.650 3.650 3.671 -0.021 RESID 48 (V): CA 66.962 66.962 65.584 1.378 RESID 48 (V): CB 31.254 31.254 30.406 0.848 RESID 48 (V): H 8.466 8.466 8.104 0.362 RESID 49 (R): N 119.126 119.126 120.980 -1.854 RESID 49 (R): HA 3.871 3.871 3.920 -0.049 RESID 49 (R): CA 60.756 60.756 59.846 0.910 RESID 49 (R): CB 29.559 29.559 29.865 -0.306 RESID 49 (R): H 8.604 8.604 7.991 0.613 RESID 50 (A): N 123.287 123.287 121.811 1.476 RESID 50 (A): HA 4.274 4.274 4.051 0.223 RESID 50 (A): CA 55.122 55.122 55.226 -0.104 RESID 50 (A): CB 18.008 18.008 18.007 0.001 RESID 50 (A): H 8.081 8.081 8.030 0.051 RESID 51 (E): N 118.576 118.576 118.476 0.100 RESID 51 (E): HA 4.449 4.449 3.973 0.476 RESID 51 (E): CA 58.341 58.341 58.716 -0.375 RESID 51 (E): CB 30.118 30.118 29.083 1.035 RESID 51 (E): H 8.386 8.386 7.964 0.422 RESID 52 (L): N 122.397 122.397 120.620 1.777 RESID 52 (L): HA 3.938 3.938 3.993 -0.055 RESID 52 (L): CA 57.745 57.745 58.271 -0.526 RESID 52 (L): CB 41.243 41.243 41.723 -0.480 RESID 52 (L): H 8.976 8.976 8.392 0.584 RESID 53 (A): N 119.025 119.025 120.671 -1.646 RESID 53 (A): HA 4.054 4.054 3.937 0.117 RESID 53 (A): CA 55.094 55.094 55.204 -0.110 RESID 53 (A): CB 17.597 17.597 18.134 -0.537 RESID 53 (A): H 7.418 7.418 8.114 -0.696 RESID 54 (R): N 116.311 116.311 116.939 -0.628 RESID 54 (R): HA 4.136 4.136 4.321 -0.185 RESID 54 (R): CA 58.686 58.686 58.401 0.285 RESID 54 (R): CB 30.440 30.440 30.418 0.022 RESID 54 (R): H 7.316 7.316 7.946 -0.630 RESID 55 (F): N 122.048 122.048 120.781 1.267 RESID 55 (F): HA 4.033 4.033 4.422 -0.389 RESID 55 (F): CA 60.786 60.786 59.576 1.210 RESID 55 (F): CB 40.056 40.056 39.836 0.220 RESID 55 (F): H 8.729 8.729 7.875 0.854 RESID 56 (L): N 116.538 116.538 120.939 -4.401 RESID 56 (L): HA 4.043 4.043 3.918 0.125 RESID 56 (L): CA 55.717 55.717 57.788 -2.071 RESID 56 (L): CB 42.035 42.035 41.853 0.182 RESID 56 (L): H 8.133 8.133 8.880 -0.747 RESID 57 (E): N 118.454 118.454 116.634 1.820 RESID 57 (E): HA 4.104 4.104 4.168 -0.064 RESID 57 (E): CA 57.554 57.554 56.806 0.748 RESID 57 (E): CB 30.026 30.026 29.672 0.354 RESID 57 (E): H 7.479 7.479 7.940 -0.461 RESID 58 (N): N 116.134 116.134 119.808 -3.674 RESID 58 (N): HA 4.906 4.906 4.990 -0.084 RESID 58 (N): CA 51.164 51.164 50.416 0.748 RESID 58 (N): CB 38.811 38.811 38.895 -0.084 RESID 58 (N): H 7.722 7.722 7.807 -0.085 RESID 59 (P): HA 4.090 4.090 4.306 -0.215 RESID 59 (P): CA 63.883 63.883 63.330 0.553 RESID 59 (P): CB 31.856 31.856 30.677 1.179 RESID 60 (A): N 123.290 123.290 127.456 -4.166 RESID 60 (A): HA 4.196 4.196 4.362 -0.166 RESID 60 (A): CA 52.877 52.877 52.812 0.065 RESID 60 (A): CB 18.898 18.898 20.395 -1.497 RESID 60 (A): H 7.995 7.995 7.896 0.099 RESID 61 (D): N 118.409 118.409 119.173 -0.764 RESID 61 (D): HA 4.575 4.575 4.556 0.019 RESID 61 (D): CA 54.274 54.274 55.835 -1.561 RESID 61 (D): CB 40.887 40.887 41.864 -0.977 RESID 61 (D): H 7.985 7.985 8.174 -0.189 RESID 62 (L): N 121.754 121.754 117.823 3.931 RESID 62 (L): HA 4.170 4.170 4.195 -0.025 RESID 62 (L): CA 55.673 55.673 56.840 -1.167 RESID 62 (L): CB 41.992 41.992 41.554 0.438 RESID 62 (L): H 7.921 7.921 8.210 -0.289 N HA C CA CB H RESID 3 (M): 4.554 -0.973 ----- -0.030 -1.519 0.137 RESID 4 (I): 3.777 -0.063 ----- -2.120 0.046 0.267 RESID 5 (T): -0.214 0.009 ----- -1.291 30.172 -0.228 RESID 6 (S): -0.253 0.681 ----- -1.017 0.703 -0.252 RESID 7 (F): -2.546 0.255 ----- 0.249 2.931 0.702 RESID 8 (A): ----- 0.085 ----- 1.600 0.069 ----- RESID 9 (N): -0.670 0.336 ----- -2.963 -0.931 0.389 RESID 10 (P): ----- -0.137 ----- -0.714 0.006 ----- RESID 11 (R): -0.394 0.068 ----- -0.577 0.399 -0.586 RESID 12 (V): 3.023 -0.128 ----- -0.118 0.696 -0.580 RESID 13 (A): -2.021 -0.944 ----- -0.937 0.740 -0.952 RESID 14 (Q): -4.076 -0.348 ----- -0.547 0.222 -0.642 RESID 15 (A): -0.786 0.273 ----- -0.057 -0.233 -0.148 RESID 16 (F): 2.138 -0.837 ----- -1.524 -0.693 -0.462 RESID 17 (V): 5.454 -0.342 ----- 1.384 0.157 -0.042 RESID 18 (D): 1.202 0.044 ----- -0.398 -1.449 0.900 RESID 19 (Y): 3.517 0.050 ----- 0.606 -0.008 0.042 RESID 20 (M): 3.040 0.145 ----- -0.789 -3.525 1.008 RESID 21 (A): 1.504 -0.131 ----- 0.692 -0.994 0.116 RESID 22 (T): -0.655 0.128 ----- 0.119 0.582 -0.259 RESID 23 (Q): -0.243 0.003 ----- -1.940 -0.315 -0.247 RESID 24 (G): -1.326 ----- ----- 0.381 ----- -0.230 RESID 25 (V): -0.147 -0.042 ----- -0.119 0.789 -0.382 RESID 26 (I): 0.322 -0.215 ----- -0.254 -0.579 0.538 RESID 27 (L): 3.751 0.458 ----- -0.438 0.324 -0.082 RESID 28 (T): -4.278 0.228 ----- -1.271 1.287 0.717 RESID 29 (I): -0.516 0.879 ----- -0.367 1.281 0.290 RESID 30 (Q): 3.413 0.213 ----- -0.612 1.716 1.029 RESID 31 (Q): 2.183 0.818 ----- -0.574 0.923 0.415 RESID 32 (H): 0.350 0.155 ----- -0.389 0.825 0.715 RESID 33 (N): 0.398 0.521 ----- -0.107 1.444 0.255 RESID 34 (Q): 2.618 -0.017 ----- 0.279 1.263 0.250 RESID 35 (S): 2.363 0.191 ----- -0.367 0.027 0.566 RESID 36 (D): 2.791 0.201 ----- 0.217 0.161 0.322 RESID 37 (V): -1.911 0.582 ----- 0.118 0.912 0.233 RESID 38 (W): 1.168 0.066 ----- 1.397 2.744 1.860 RESID 39 (L): 0.606 0.175 ----- -1.603 2.370 1.032 RESID 40 (A): 4.191 0.154 ----- 1.626 -0.135 0.354 RESID 41 (D): -4.057 0.193 ----- -1.358 -1.136 -0.612 RESID 42 (E): -1.134 -0.314 ----- 0.177 -1.038 0.253 RESID 43 (S): 1.987 0.205 ----- -0.137 -0.353 0.234 RESID 44 (Q): -0.172 0.244 ----- -1.921 -0.340 -0.187 RESID 45 (A): -0.380 -0.413 ----- 1.724 0.645 -0.312 RESID 46 (E): -1.458 0.070 ----- -0.004 -0.467 0.677 RESID 47 (R): 1.661 0.204 ----- -0.238 0.053 0.010 RESID 48 (V): 1.567 -0.021 ----- 1.378 0.848 0.362 RESID 49 (R): -1.854 -0.049 ----- 0.910 -0.306 0.613 RESID 50 (A): 1.476 0.223 ----- -0.104 0.001 0.051 RESID 51 (E): 0.100 0.476 ----- -0.375 1.035 0.422 RESID 52 (L): 1.777 -0.055 ----- -0.526 -0.480 0.584 RESID 53 (A): -1.646 0.117 ----- -0.110 -0.537 -0.696 RESID 54 (R): -0.628 -0.185 ----- 0.285 0.022 -0.630 RESID 55 (F): 1.267 -0.389 ----- 1.210 0.220 0.854 RESID 56 (L): -4.401 0.125 ----- -2.071 0.182 -0.747 RESID 57 (E): 1.820 -0.064 ----- 0.748 0.354 -0.461 RESID 58 (N): -3.674 -0.084 ----- 0.748 -0.084 -0.085 RESID 59 (P): ----- -0.215 ----- 0.553 1.179 ----- RESID 60 (A): -4.166 -0.166 ----- 0.065 -1.497 0.099 RESID 61 (D): -0.764 0.019 ----- -1.561 -0.977 -0.189 RESID 62 (L): 3.931 -0.025 ----- -1.167 0.438 -0.289 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 58 Average Difference: -0.377 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 62 Average Difference: -0.051 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 61 Average Difference: 0.252 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 4.054 ppm Count: 60 Average Difference: -0.718 +/- 4.024 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 58 Average Difference: -0.130 +/- 0.548 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.265 -1.392 RESID 2 (L): HA 4.840 4.840 4.781 0.059 RESID 2 (L): CA 53.699 53.699 54.751 -1.052 RESID 2 (L): CB 46.543 46.543 43.554 2.989 RESID 2 (L): H 8.977 8.977 8.383 0.594 RESID 3 (M): N 128.873 128.873 123.959 4.914 RESID 3 (M): HA 3.402 3.402 4.373 -0.971 RESID 3 (M): CA 55.648 55.648 55.932 -0.284 RESID 3 (M): CB 31.068 31.068 32.641 -1.573 RESID 3 (M): H 8.669 8.669 8.451 0.218 RESID 4 (I): N 127.600 127.600 123.247 4.353 RESID 4 (I): HA 3.923 3.923 4.051 -0.128 RESID 4 (I): CA 59.664 59.664 62.041 -2.377 RESID 4 (I): CB 37.874 37.874 37.846 0.028 RESID 4 (I): H 8.843 8.843 8.478 0.365 RESID 5 (T): N 109.859 109.859 110.724 -0.865 RESID 5 (T): HA 4.232 4.232 4.208 0.024 RESID 5 (T): CA 60.044 60.044 61.254 -1.210 RESID 5 (T): CB 98.915 98.915 68.848 30.067 RESID 5 (T): H 7.255 7.255 7.612 -0.357 RESID 6 (S): N 116.037 116.037 116.538 -0.501 RESID 6 (S): HA 5.353 5.353 4.560 0.793 RESID 6 (S): CA 56.774 56.774 57.827 -1.053 RESID 6 (S): CB 64.813 64.813 63.941 0.872 RESID 6 (S): H 7.717 7.717 7.975 -0.258 RESID 7 (F): N 121.810 121.810 123.875 -2.065 RESID 7 (F): HA 4.911 4.911 4.622 0.289 RESID 7 (F): CA 56.763 56.763 56.771 -0.008 RESID 7 (F): CB 43.423 43.423 40.315 3.108 RESID 7 (F): H 8.928 8.928 8.139 0.789 RESID 8 (A): HA 4.595 4.595 4.504 0.091 RESID 8 (A): CA 53.578 53.578 51.977 1.601 RESID 8 (A): CB 19.050 19.050 19.249 -0.199 RESID 9 (N): N 116.543 116.543 117.278 -0.735 RESID 9 (N): HA 5.250 5.250 4.990 0.260 RESID 9 (N): CA 49.672 49.672 51.804 -2.132 RESID 9 (N): CB 39.758 39.758 40.570 -0.812 RESID 9 (N): H 8.133 8.133 7.958 0.175 RESID 10 (P): HA 4.338 4.338 4.441 -0.103 RESID 10 (P): CA 64.578 64.578 65.203 -0.625 RESID 10 (P): CB 32.355 32.355 32.182 0.173 RESID 11 (R): N 118.730 118.730 119.602 -0.872 RESID 11 (R): HA 4.154 4.154 4.038 0.116 RESID 11 (R): CA 58.851 58.851 58.575 0.276 RESID 11 (R): CB 29.603 29.603 29.152 0.451 RESID 11 (R): H 8.091 8.091 8.666 -0.575 RESID 12 (V): N 122.396 122.396 117.973 4.423 RESID 12 (V): HA 3.635 3.635 3.599 0.036 RESID 12 (V): CA 65.532 65.532 65.720 -0.188 RESID 12 (V): CB 31.762 31.762 31.015 0.747 RESID 12 (V): H 7.235 7.235 7.941 -0.706 RESID 13 (A): N 119.674 119.674 122.214 -2.540 RESID 13 (A): HA 3.124 3.124 3.994 -0.870 RESID 13 (A): CA 54.715 54.715 55.657 -0.942 RESID 13 (A): CB 18.757 18.757 18.006 0.751 RESID 13 (A): H 6.857 6.857 7.583 -0.726 RESID 14 (Q): N 115.202 115.202 119.291 -4.089 RESID 14 (Q): HA 3.683 3.683 4.015 -0.332 RESID 14 (Q): CA 57.788 57.788 58.279 -0.491 RESID 14 (Q): CB 28.407 28.407 28.213 0.194 RESID 14 (Q): H 7.800 7.800 8.239 -0.439 RESID 15 (A): N 121.416 121.416 122.436 -1.020 RESID 15 (A): HA 4.297 4.297 4.000 0.297 RESID 15 (A): CA 54.990 54.990 55.080 -0.090 RESID 15 (A): CB 17.736 17.736 17.944 -0.208 RESID 15 (A): H 7.882 7.882 8.159 -0.277 RESID 16 (F): N 120.765 120.765 118.229 2.536 RESID 16 (F): HA 3.612 3.612 4.428 -0.816 RESID 16 (F): CA 61.141 61.141 62.697 -1.556 RESID 16 (F): CB 38.658 38.658 39.166 -0.508 RESID 16 (F): H 8.150 8.150 8.620 -0.470 RESID 17 (V): N 120.622 120.622 117.808 2.814 RESID 17 (V): HA 3.211 3.211 3.506 -0.295 RESID 17 (V): CA 67.635 67.635 66.955 0.680 RESID 17 (V): CB 31.503 31.503 31.396 0.107 RESID 17 (V): H 8.193 8.193 8.272 -0.079 RESID 18 (D): N 123.142 123.142 122.026 1.116 RESID 18 (D): HA 4.393 4.393 4.380 0.013 RESID 18 (D): CA 57.549 57.549 57.985 -0.436 RESID 18 (D): CB 39.822 39.822 41.150 -1.328 RESID 18 (D): H 9.093 9.093 8.111 0.982 RESID 19 (Y): N 122.100 122.100 118.594 3.506 RESID 19 (Y): HA 4.389 4.389 4.332 0.057 RESID 19 (Y): CA 60.794 60.794 60.237 0.557 RESID 19 (Y): CB 37.987 37.987 37.994 -0.007 RESID 19 (Y): H 8.142 8.142 8.058 0.084 RESID 20 (M): N 119.265 119.265 116.428 2.837 RESID 20 (M): HA 3.987 3.987 3.795 0.192 RESID 20 (M): CA 56.147 56.147 56.796 -0.649 RESID 20 (M): CB 28.818 28.818 32.254 -3.436 RESID 20 (M): H 8.421 8.421 7.421 1.000 RESID 21 (A): N 124.076 124.076 121.959 2.117 RESID 21 (A): HA 4.095 4.095 4.263 -0.168 RESID 21 (A): CA 55.540 55.540 54.801 0.739 RESID 21 (A): CB 17.316 17.316 18.300 -0.984 RESID 21 (A): H 8.107 8.107 7.953 0.154 RESID 22 (T): N 111.538 111.538 112.855 -1.317 RESID 22 (T): HA 4.236 4.236 4.127 0.109 RESID 22 (T): CA 64.631 64.631 64.600 0.031 RESID 22 (T): CB 69.311 69.311 68.838 0.473 RESID 22 (T): H 7.590 7.590 7.885 -0.295 RESID 23 (Q): N 118.055 118.055 118.458 -0.403 RESID 23 (Q): HA 4.361 4.361 4.390 -0.029 RESID 23 (Q): CA 53.733 53.733 55.434 -1.701 RESID 23 (Q): CB 28.847 28.847 29.257 -0.410 RESID 23 (Q): H 7.219 7.219 7.416 -0.197 RESID 24 (G): N 106.367 106.367 107.256 -0.889 RESID 24 (G): CA 45.484 45.484 45.127 0.357 RESID 24 (G): H 7.641 7.641 7.935 -0.294 RESID 25 (V): N 120.869 120.869 122.007 -1.138 RESID 25 (V): HA 4.262 4.262 4.284 -0.022 RESID 25 (V): CA 60.880 60.880 61.408 -0.528 RESID 25 (V): CB 33.830 33.830 32.160 1.670 RESID 25 (V): H 7.664 7.664 7.897 -0.233 RESID 26 (I): N 128.372 128.372 128.290 0.082 RESID 26 (I): HA 3.923 3.923 4.103 -0.180 RESID 26 (I): CA 59.995 59.995 60.182 -0.187 RESID 26 (I): CB 36.936 36.936 36.898 0.038 RESID 26 (I): H 9.003 9.003 8.484 0.519 RESID 27 (L): N 130.068 130.068 127.336 2.732 RESID 27 (L): HA 5.214 5.214 4.662 0.552 RESID 27 (L): CA 53.023 53.023 53.350 -0.327 RESID 27 (L): CB 44.804 44.804 44.081 0.723 RESID 27 (L): H 8.291 8.291 8.494 -0.203 RESID 28 (T): N 111.171 111.171 115.518 -4.347 RESID 28 (T): HA 4.763 4.763 4.523 0.240 RESID 28 (T): CA 60.132 60.132 61.325 -1.193 RESID 28 (T): CB 71.760 71.760 70.797 0.963 RESID 28 (T): H 8.948 8.948 8.258 0.690 RESID 29 (I): N 121.390 121.390 121.666 -0.276 RESID 29 (I): HA 5.310 5.310 4.435 0.875 RESID 29 (I): CA 59.908 59.908 60.204 -0.296 RESID 29 (I): CB 40.768 40.768 39.796 0.972 RESID 29 (I): H 8.713 8.713 8.364 0.349 RESID 30 (Q): N 127.776 127.776 123.987 3.789 RESID 30 (Q): HA 4.772 4.772 4.571 0.201 RESID 30 (Q): CA 54.629 54.629 55.257 -0.628 RESID 30 (Q): CB 31.309 31.309 29.689 1.620 RESID 30 (Q): H 9.518 9.518 8.529 0.989 RESID 31 (Q): N 125.893 125.893 123.496 2.397 RESID 31 (Q): HA 5.263 5.263 4.510 0.753 RESID 31 (Q): CA 55.010 55.010 55.531 -0.521 RESID 31 (Q): CB 30.396 30.396 29.070 1.326 RESID 31 (Q): H 9.029 9.029 8.693 0.336 RESID 32 (H): N 121.451 121.451 123.877 -2.426 RESID 32 (H): HA 4.966 4.966 4.337 0.629 RESID 32 (H): CA 54.514 54.514 56.815 -2.300 RESID 32 (H): CB 30.661 30.661 30.698 -0.037 RESID 32 (H): H 8.912 8.912 8.632 0.280 RESID 33 (N): N 121.954 121.954 116.682 5.272 RESID 33 (N): HA 5.200 5.200 4.785 0.415 RESID 33 (N): CA 53.106 53.106 53.234 -0.128 RESID 33 (N): CB 40.448 40.448 38.934 1.514 RESID 33 (N): H 8.940 8.940 8.512 0.428 RESID 34 (Q): N 123.175 123.175 121.104 2.071 RESID 34 (Q): HA 4.619 4.619 4.634 -0.015 RESID 34 (Q): CA 55.582 55.582 54.762 0.820 RESID 34 (Q): CB 32.175 32.175 28.832 3.343 RESID 34 (Q): H 8.648 8.648 8.333 0.315 RESID 35 (S): N 118.568 118.568 121.545 -2.977 RESID 35 (S): HA 4.784 4.784 4.511 0.273 RESID 35 (S): CA 57.693 57.693 58.343 -0.650 RESID 35 (S): CB 64.218 64.218 63.373 0.845 RESID 35 (S): H 8.744 8.744 8.710 0.034 RESID 36 (D): N 127.988 127.988 126.894 1.094 RESID 36 (D): HA 4.987 4.987 4.827 0.160 RESID 36 (D): CA 54.132 54.132 54.066 0.066 RESID 36 (D): CB 41.904 41.904 41.791 0.113 RESID 36 (D): H 8.909 8.909 8.424 0.485 RESID 37 (V): N 122.751 122.751 122.767 -0.016 RESID 37 (V): HA 4.977 4.977 4.419 0.558 RESID 37 (V): CA 61.821 61.821 61.848 -0.027 RESID 37 (V): CB 33.099 33.099 31.887 1.212 RESID 37 (V): H 8.691 8.691 8.529 0.162 RESID 38 (W): N 128.913 128.913 127.742 1.171 RESID 38 (W): HA 5.082 5.082 5.053 0.029 RESID 38 (W): CA 56.773 56.773 55.639 1.134 RESID 38 (W): CB 32.208 32.208 29.536 2.672 RESID 38 (W): H 9.644 9.644 7.790 1.854 RESID 39 (L): N 122.523 122.523 121.515 1.008 RESID 39 (L): HA 4.851 4.851 4.667 0.184 RESID 39 (L): CA 53.407 53.407 55.123 -1.716 RESID 39 (L): CB 46.898 46.898 44.612 2.286 RESID 39 (L): H 9.378 9.378 8.349 1.029 RESID 40 (A): N 129.759 129.759 125.689 4.070 RESID 40 (A): HA 4.578 4.578 4.428 0.150 RESID 40 (A): CA 54.291 54.291 52.702 1.589 RESID 40 (A): CB 19.036 19.036 19.119 -0.083 RESID 40 (A): H 8.806 8.806 8.447 0.359 RESID 41 (D): N 115.611 115.611 119.354 -3.743 RESID 41 (D): HA 4.825 4.825 4.635 0.190 RESID 41 (D): CA 52.017 52.017 53.077 -1.060 RESID 41 (D): CB 38.617 38.617 39.513 -0.896 RESID 41 (D): H 7.774 7.774 8.365 -0.591 RESID 42 (E): N 123.031 123.031 124.866 -1.835 RESID 42 (E): HA 3.634 3.634 3.958 -0.324 RESID 42 (E): CA 59.689 59.689 59.531 0.158 RESID 42 (E): CB 28.633 28.633 29.692 -1.059 RESID 42 (E): H 8.508 8.508 8.320 0.188 RESID 43 (S): N 116.358 116.358 114.690 1.668 RESID 43 (S): HA 4.373 4.373 4.154 0.219 RESID 43 (S): CA 61.171 61.171 61.229 -0.058 RESID 43 (S): CB 62.526 62.526 62.988 -0.462 RESID 43 (S): H 8.325 8.325 8.004 0.321 RESID 44 (Q): N 118.846 118.846 118.706 0.140 RESID 44 (Q): HA 4.662 4.662 4.428 0.234 RESID 44 (Q): CA 54.473 54.473 56.285 -1.812 RESID 44 (Q): CB 28.135 28.135 28.455 -0.320 RESID 44 (Q): H 7.741 7.741 8.006 -0.265 RESID 45 (A): N 122.785 122.785 123.437 -0.652 RESID 45 (A): HA 3.550 3.550 3.967 -0.417 RESID 45 (A): CA 56.963 56.963 55.239 1.724 RESID 45 (A): CB 18.797 18.797 18.114 0.683 RESID 45 (A): H 7.567 7.567 7.898 -0.331 RESID 46 (E): N 116.794 116.794 118.159 -1.365 RESID 46 (E): HA 4.032 4.032 3.964 0.068 RESID 46 (E): CA 59.820 59.820 59.621 0.199 RESID 46 (E): CB 28.688 28.688 29.197 -0.509 RESID 46 (E): H 8.686 8.686 7.977 0.709 RESID 47 (R): N 122.101 122.101 120.491 1.610 RESID 47 (R): HA 4.245 4.245 4.052 0.193 RESID 47 (R): CA 58.813 58.813 59.029 -0.216 RESID 47 (R): CB 30.066 30.066 29.987 0.079 RESID 47 (R): H 8.042 8.042 8.005 0.037 RESID 48 (V): N 118.395 118.395 116.255 2.140 RESID 48 (V): HA 3.650 3.650 3.590 0.060 RESID 48 (V): CA 66.962 66.962 66.087 0.875 RESID 48 (V): CB 31.254 31.254 31.025 0.229 RESID 48 (V): H 8.466 8.466 8.175 0.291 RESID 49 (R): N 119.126 119.126 120.598 -1.472 RESID 49 (R): HA 3.871 3.871 3.924 -0.053 RESID 49 (R): CA 60.756 60.756 59.735 1.021 RESID 49 (R): CB 29.559 29.559 29.856 -0.297 RESID 49 (R): H 8.604 8.604 8.016 0.588 RESID 50 (A): N 123.287 123.287 121.916 1.371 RESID 50 (A): HA 4.274 4.274 4.065 0.209 RESID 50 (A): CA 55.122 55.122 55.191 -0.069 RESID 50 (A): CB 18.008 18.008 18.020 -0.012 RESID 50 (A): H 8.081 8.081 8.013 0.068 RESID 51 (E): N 118.576 118.576 118.563 0.013 RESID 51 (E): HA 4.449 4.449 3.969 0.480 RESID 51 (E): CA 58.341 58.341 58.758 -0.416 RESID 51 (E): CB 30.118 30.118 29.093 1.024 RESID 51 (E): H 8.386 8.386 7.938 0.448 RESID 52 (L): N 122.397 122.397 120.516 1.881 RESID 52 (L): HA 3.938 3.938 4.020 -0.082 RESID 52 (L): CA 57.745 57.745 58.181 -0.436 RESID 52 (L): CB 41.243 41.243 41.731 -0.488 RESID 52 (L): H 8.976 8.976 8.484 0.492 RESID 53 (A): N 119.025 119.025 120.741 -1.716 RESID 53 (A): HA 4.054 4.054 3.984 0.070 RESID 53 (A): CA 55.094 55.094 55.141 -0.046 RESID 53 (A): CB 17.597 17.597 18.145 -0.548 RESID 53 (A): H 7.418 7.418 8.163 -0.745 RESID 54 (R): N 116.311 116.311 117.633 -1.322 RESID 54 (R): HA 4.136 4.136 4.405 -0.269 RESID 54 (R): CA 58.686 58.686 58.220 0.466 RESID 54 (R): CB 30.440 30.440 30.380 0.060 RESID 54 (R): H 7.316 7.316 7.756 -0.440 RESID 55 (F): N 122.048 122.048 120.736 1.312 RESID 55 (F): HA 4.033 4.033 4.413 -0.380 RESID 55 (F): CA 60.786 60.786 59.914 0.872 RESID 55 (F): CB 40.056 40.056 39.803 0.253 RESID 55 (F): H 8.729 8.729 8.051 0.678 RESID 56 (L): N 116.538 116.538 120.611 -4.073 RESID 56 (L): HA 4.043 4.043 3.955 0.088 RESID 56 (L): CA 55.717 55.717 57.784 -2.067 RESID 56 (L): CB 42.035 42.035 41.862 0.173 RESID 56 (L): H 8.133 8.133 8.837 -0.704 RESID 57 (E): N 118.454 118.454 117.215 1.239 RESID 57 (E): HA 4.104 4.104 4.166 -0.062 RESID 57 (E): CA 57.554 57.554 56.911 0.643 RESID 57 (E): CB 30.026 30.026 29.682 0.344 RESID 57 (E): H 7.479 7.479 7.984 -0.505 RESID 58 (N): N 116.134 116.134 119.507 -3.373 RESID 58 (N): HA 4.906 4.906 5.001 -0.095 RESID 58 (N): CA 51.164 51.164 50.316 0.848 RESID 58 (N): CB 38.811 38.811 38.938 -0.127 RESID 58 (N): H 7.722 7.722 7.790 -0.068 RESID 59 (P): HA 4.090 4.090 4.322 -0.232 RESID 59 (P): CA 63.883 63.883 63.395 0.488 RESID 59 (P): CB 31.856 31.856 30.575 1.281 RESID 60 (A): N 123.290 123.290 126.860 -3.570 RESID 60 (A): HA 4.196 4.196 4.343 -0.147 RESID 60 (A): CA 52.877 52.877 52.649 0.228 RESID 60 (A): CB 18.898 18.898 20.514 -1.616 RESID 60 (A): H 7.995 7.995 7.965 0.030 RESID 61 (D): N 118.409 118.409 119.531 -1.122 RESID 61 (D): HA 4.575 4.575 4.610 -0.035 RESID 61 (D): CA 54.274 54.274 55.345 -1.071 RESID 61 (D): CB 40.887 40.887 41.926 -1.039 RESID 61 (D): H 7.985 7.985 8.001 -0.016 RESID 62 (L): N 121.754 121.754 117.414 4.340 RESID 62 (L): HA 4.170 4.170 4.211 -0.041 RESID 62 (L): CA 55.673 55.673 56.615 -0.942 RESID 62 (L): CB 41.992 41.992 41.423 0.569 RESID 62 (L): H 7.921 7.921 8.048 -0.127 N HA C CA CB H RESID 3 (M): 4.914 -0.971 ----- -0.284 -1.573 0.218 RESID 4 (I): 4.353 -0.128 ----- -2.377 0.028 0.365 RESID 5 (T): -0.865 0.024 ----- -1.210 30.067 -0.357 RESID 6 (S): -0.501 0.793 ----- -1.053 0.872 -0.258 RESID 7 (F): -2.065 0.289 ----- -0.008 3.108 0.789 RESID 8 (A): ----- 0.091 ----- 1.601 -0.199 ----- RESID 9 (N): -0.735 0.260 ----- -2.132 -0.812 0.175 RESID 10 (P): ----- -0.103 ----- -0.625 0.173 ----- RESID 11 (R): -0.872 0.116 ----- 0.276 0.451 -0.575 RESID 12 (V): 4.423 0.036 ----- -0.188 0.747 -0.706 RESID 13 (A): -2.540 -0.870 ----- -0.942 0.751 -0.726 RESID 14 (Q): -4.089 -0.332 ----- -0.491 0.194 -0.439 RESID 15 (A): -1.020 0.297 ----- -0.090 -0.208 -0.277 RESID 16 (F): 2.536 -0.816 ----- -1.556 -0.508 -0.470 RESID 17 (V): 2.814 -0.295 ----- 0.680 0.107 -0.079 RESID 18 (D): 1.116 0.013 ----- -0.436 -1.328 0.982 RESID 19 (Y): 3.506 0.057 ----- 0.557 -0.007 0.084 RESID 20 (M): 2.837 0.192 ----- -0.649 -3.436 1.000 RESID 21 (A): 2.117 -0.168 ----- 0.739 -0.984 0.154 RESID 22 (T): -1.317 0.109 ----- 0.031 0.473 -0.295 RESID 23 (Q): -0.403 -0.029 ----- -1.701 -0.410 -0.197 RESID 24 (G): -0.889 ----- ----- 0.357 ----- -0.294 RESID 25 (V): -1.138 -0.022 ----- -0.528 1.670 -0.233 RESID 26 (I): 0.082 -0.180 ----- -0.187 0.038 0.519 RESID 27 (L): 2.732 0.552 ----- -0.327 0.723 -0.203 RESID 28 (T): -4.347 0.240 ----- -1.193 0.963 0.690 RESID 29 (I): -0.276 0.875 ----- -0.296 0.972 0.349 RESID 30 (Q): 3.789 0.201 ----- -0.628 1.620 0.989 RESID 31 (Q): 2.397 0.753 ----- -0.521 1.326 0.336 RESID 32 (H): -2.426 0.629 ----- -2.300 -0.037 0.280 RESID 33 (N): 5.272 0.415 ----- -0.128 1.514 0.428 RESID 34 (Q): 2.071 -0.015 ----- 0.820 3.343 0.315 RESID 35 (S): -2.977 0.273 ----- -0.650 0.845 0.034 RESID 36 (D): 1.094 0.160 ----- 0.066 0.113 0.485 RESID 37 (V): -0.016 0.558 ----- -0.027 1.212 0.162 RESID 38 (W): 1.171 0.029 ----- 1.134 2.672 1.854 RESID 39 (L): 1.008 0.184 ----- -1.716 2.286 1.029 RESID 40 (A): 4.070 0.150 ----- 1.589 -0.083 0.359 RESID 41 (D): -3.743 0.190 ----- -1.060 -0.896 -0.591 RESID 42 (E): -1.835 -0.324 ----- 0.158 -1.059 0.188 RESID 43 (S): 1.668 0.219 ----- -0.058 -0.462 0.321 RESID 44 (Q): 0.140 0.234 ----- -1.812 -0.320 -0.265 RESID 45 (A): -0.652 -0.417 ----- 1.724 0.683 -0.331 RESID 46 (E): -1.365 0.068 ----- 0.199 -0.509 0.709 RESID 47 (R): 1.610 0.193 ----- -0.216 0.079 0.037 RESID 48 (V): 2.140 0.060 ----- 0.875 0.229 0.291 RESID 49 (R): -1.472 -0.053 ----- 1.021 -0.297 0.588 RESID 50 (A): 1.371 0.209 ----- -0.069 -0.012 0.068 RESID 51 (E): 0.013 0.480 ----- -0.416 1.024 0.448 RESID 52 (L): 1.881 -0.082 ----- -0.436 -0.488 0.492 RESID 53 (A): -1.716 0.070 ----- -0.046 -0.548 -0.745 RESID 54 (R): -1.322 -0.269 ----- 0.466 0.060 -0.440 RESID 55 (F): 1.312 -0.380 ----- 0.872 0.253 0.678 RESID 56 (L): -4.073 0.088 ----- -2.067 0.173 -0.704 RESID 57 (E): 1.239 -0.062 ----- 0.643 0.344 -0.505 RESID 58 (N): -3.373 -0.095 ----- 0.848 -0.127 -0.068 RESID 59 (P): ----- -0.232 ----- 0.488 1.281 ----- RESID 60 (A): -3.570 -0.147 ----- 0.228 -1.616 0.030 RESID 61 (D): -1.122 -0.035 ----- -1.071 -1.039 -0.016 RESID 62 (L): 4.340 -0.041 ----- -0.942 0.569 -0.127 DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 58 Average Difference: -0.274 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 62 Average Difference: -0.060 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 61 Average Difference: 0.264 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 4.065 ppm Count: 60 Average Difference: -0.783 +/- 4.022 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 58 Average Difference: -0.123 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.412 -1.539 RESID 2 (L): HA 4.840 4.840 4.794 0.046 RESID 2 (L): CA 53.699 53.699 54.801 -1.102 RESID 2 (L): CB 46.543 46.543 43.493 3.050 RESID 2 (L): H 8.977 8.977 8.423 0.554 RESID 3 (M): N 128.873 128.873 124.321 4.552 RESID 3 (M): HA 3.402 3.402 4.433 -1.031 RESID 3 (M): CA 55.648 55.648 55.859 -0.211 RESID 3 (M): CB 31.068 31.068 32.693 -1.625 RESID 3 (M): H 8.669 8.669 8.490 0.179 RESID 4 (I): N 127.600 127.600 123.293 4.307 RESID 4 (I): HA 3.923 3.923 4.108 -0.185 RESID 4 (I): CA 59.664 59.664 61.962 -2.298 RESID 4 (I): CB 37.874 37.874 37.919 -0.045 RESID 4 (I): H 8.843 8.843 8.548 0.295 RESID 5 (T): N 109.859 109.859 110.435 -0.576 RESID 5 (T): HA 4.232 4.232 4.293 -0.061 RESID 5 (T): CA 60.044 60.044 61.611 -1.567 RESID 5 (T): CB 98.915 98.915 69.397 29.518 RESID 5 (T): H 7.255 7.255 7.697 -0.442 RESID 6 (S): N 116.037 116.037 116.363 -0.326 RESID 6 (S): HA 5.353 5.353 4.777 0.576 RESID 6 (S): CA 56.774 56.774 57.855 -1.081 RESID 6 (S): CB 64.813 64.813 64.758 0.055 RESID 6 (S): H 7.717 7.717 7.994 -0.277 RESID 7 (F): N 121.810 121.810 120.847 0.963 RESID 7 (F): HA 4.911 4.911 4.592 0.319 RESID 7 (F): CA 56.763 56.763 57.491 -0.728 RESID 7 (F): CB 43.423 43.423 40.713 2.710 RESID 7 (F): H 8.928 8.928 8.164 0.764 RESID 8 (A): HA 4.595 4.595 4.532 0.063 RESID 8 (A): CA 53.578 53.578 51.959 1.619 RESID 8 (A): CB 19.050 19.050 19.262 -0.212 RESID 9 (N): N 116.543 116.543 117.300 -0.757 RESID 9 (N): HA 5.250 5.250 5.012 0.238 RESID 9 (N): CA 49.672 49.672 51.591 -1.919 RESID 9 (N): CB 39.758 39.758 40.607 -0.849 RESID 9 (N): H 8.133 8.133 7.984 0.149 RESID 10 (P): HA 4.338 4.338 4.408 -0.070 RESID 10 (P): CA 64.578 64.578 65.142 -0.564 RESID 10 (P): CB 32.355 32.355 32.061 0.294 RESID 11 (R): N 118.730 118.730 119.395 -0.665 RESID 11 (R): HA 4.154 4.154 4.056 0.098 RESID 11 (R): CA 58.851 58.851 59.141 -0.290 RESID 11 (R): CB 29.603 29.603 28.661 0.942 RESID 11 (R): H 8.091 8.091 8.741 -0.650 RESID 12 (V): N 122.396 122.396 120.135 2.261 RESID 12 (V): HA 3.635 3.635 3.697 -0.062 RESID 12 (V): CA 65.532 65.532 65.259 0.273 RESID 12 (V): CB 31.762 31.762 31.234 0.528 RESID 12 (V): H 7.235 7.235 7.853 -0.618 RESID 13 (A): N 119.674 119.674 121.483 -1.809 RESID 13 (A): HA 3.124 3.124 3.429 -0.305 RESID 13 (A): CA 54.715 54.715 55.269 -0.554 RESID 13 (A): CB 18.757 18.757 17.807 0.950 RESID 13 (A): H 6.857 6.857 7.548 -0.691 RESID 14 (Q): N 115.202 115.202 119.128 -3.926 RESID 14 (Q): HA 3.683 3.683 3.952 -0.269 RESID 14 (Q): CA 57.788 57.788 58.230 -0.442 RESID 14 (Q): CB 28.407 28.407 28.155 0.252 RESID 14 (Q): H 7.800 7.800 8.262 -0.462 RESID 15 (A): N 121.416 121.416 122.170 -0.754 RESID 15 (A): HA 4.297 4.297 3.998 0.299 RESID 15 (A): CA 54.990 54.990 55.007 -0.016 RESID 15 (A): CB 17.736 17.736 17.952 -0.216 RESID 15 (A): H 7.882 7.882 7.890 -0.008 RESID 16 (F): N 120.765 120.765 118.433 2.332 RESID 16 (F): HA 3.612 3.612 4.370 -0.758 RESID 16 (F): CA 61.141 61.141 62.715 -1.574 RESID 16 (F): CB 38.658 38.658 39.036 -0.378 RESID 16 (F): H 8.150 8.150 8.436 -0.286 RESID 17 (V): N 120.622 120.622 115.061 5.561 RESID 17 (V): HA 3.211 3.211 3.510 -0.299 RESID 17 (V): CA 67.635 67.635 65.974 1.661 RESID 17 (V): CB 31.503 31.503 31.407 0.096 RESID 17 (V): H 8.193 8.193 8.104 0.089 RESID 18 (D): N 123.142 123.142 121.951 1.191 RESID 18 (D): HA 4.393 4.393 4.309 0.084 RESID 18 (D): CA 57.549 57.549 58.033 -0.484 RESID 18 (D): CB 39.822 39.822 41.265 -1.443 RESID 18 (D): H 9.093 9.093 8.037 1.056 RESID 19 (Y): N 122.100 122.100 118.260 3.840 RESID 19 (Y): HA 4.389 4.389 4.248 0.141 RESID 19 (Y): CA 60.794 60.794 60.100 0.694 RESID 19 (Y): CB 37.987 37.987 37.924 0.063 RESID 19 (Y): H 8.142 8.142 8.000 0.142 RESID 20 (M): N 119.265 119.265 118.274 0.991 RESID 20 (M): HA 3.987 3.987 3.894 0.093 RESID 20 (M): CA 56.147 56.147 56.950 -0.803 RESID 20 (M): CB 28.818 28.818 32.376 -3.558 RESID 20 (M): H 8.421 8.421 7.417 1.004 RESID 21 (A): N 124.076 124.076 120.821 3.255 RESID 21 (A): HA 4.095 4.095 4.284 -0.189 RESID 21 (A): CA 55.540 55.540 54.704 0.836 RESID 21 (A): CB 17.316 17.316 18.177 -0.861 RESID 21 (A): H 8.107 8.107 7.676 0.431 RESID 22 (T): N 111.538 111.538 112.657 -1.119 RESID 22 (T): HA 4.236 4.236 4.109 0.127 RESID 22 (T): CA 64.631 64.631 64.800 -0.169 RESID 22 (T): CB 69.311 69.311 68.808 0.503 RESID 22 (T): H 7.590 7.590 7.888 -0.298 RESID 23 (Q): N 118.055 118.055 118.551 -0.496 RESID 23 (Q): HA 4.361 4.361 4.383 -0.022 RESID 23 (Q): CA 53.733 53.733 55.613 -1.880 RESID 23 (Q): CB 28.847 28.847 28.842 0.005 RESID 23 (Q): H 7.219 7.219 7.869 -0.650 RESID 24 (G): N 106.367 106.367 107.131 -0.764 RESID 24 (G): CA 45.484 45.484 45.106 0.378 RESID 24 (G): H 7.641 7.641 7.802 -0.161 RESID 25 (V): N 120.869 120.869 122.227 -1.358 RESID 25 (V): HA 4.262 4.262 4.285 -0.023 RESID 25 (V): CA 60.880 60.880 61.547 -0.667 RESID 25 (V): CB 33.830 33.830 32.106 1.724 RESID 25 (V): H 7.664 7.664 7.892 -0.228 RESID 26 (I): N 128.372 128.372 128.059 0.313 RESID 26 (I): HA 3.923 3.923 4.082 -0.159 RESID 26 (I): CA 59.995 59.995 60.188 -0.193 RESID 26 (I): CB 36.936 36.936 37.232 -0.296 RESID 26 (I): H 9.003 9.003 8.383 0.620 RESID 27 (L): N 130.068 130.068 126.183 3.885 RESID 27 (L): HA 5.214 5.214 4.673 0.541 RESID 27 (L): CA 53.023 53.023 53.193 -0.170 RESID 27 (L): CB 44.804 44.804 44.281 0.523 RESID 27 (L): H 8.291 8.291 8.347 -0.056 RESID 28 (T): N 111.171 111.171 116.003 -4.832 RESID 28 (T): HA 4.763 4.763 4.517 0.246 RESID 28 (T): CA 60.132 60.132 61.444 -1.312 RESID 28 (T): CB 71.760 71.760 70.368 1.392 RESID 28 (T): H 8.948 8.948 8.249 0.699 RESID 29 (I): N 121.390 121.390 122.547 -1.157 RESID 29 (I): HA 5.310 5.310 4.420 0.890 RESID 29 (I): CA 59.908 59.908 60.241 -0.333 RESID 29 (I): CB 40.768 40.768 39.160 1.608 RESID 29 (I): H 8.713 8.713 8.429 0.284 RESID 30 (Q): N 127.776 127.776 124.305 3.471 RESID 30 (Q): HA 4.772 4.772 4.556 0.216 RESID 30 (Q): CA 54.629 54.629 55.186 -0.557 RESID 30 (Q): CB 31.309 31.309 29.713 1.596 RESID 30 (Q): H 9.518 9.518 8.508 1.010 RESID 31 (Q): N 125.893 125.893 122.632 3.261 RESID 31 (Q): HA 5.263 5.263 4.427 0.836 RESID 31 (Q): CA 55.010 55.010 55.517 -0.507 RESID 31 (Q): CB 30.396 30.396 29.599 0.797 RESID 31 (Q): H 9.029 9.029 8.566 0.463 RESID 32 (H): N 121.451 121.451 123.143 -1.692 RESID 32 (H): HA 4.966 4.966 4.780 0.186 RESID 32 (H): CA 54.514 54.514 55.475 -0.961 RESID 32 (H): CB 30.661 30.661 31.152 -0.491 RESID 32 (H): H 8.912 8.912 8.481 0.431 RESID 33 (N): N 121.954 121.954 118.530 3.424 RESID 33 (N): HA 5.200 5.200 4.777 0.423 RESID 33 (N): CA 53.106 53.106 53.026 0.079 RESID 33 (N): CB 40.448 40.448 40.178 0.270 RESID 33 (N): H 8.940 8.940 8.890 0.050 RESID 34 (Q): N 123.175 123.175 121.562 1.613 RESID 34 (Q): HA 4.619 4.619 4.949 -0.330 RESID 34 (Q): CA 55.582 55.582 54.878 0.704 RESID 34 (Q): CB 32.175 32.175 31.880 0.295 RESID 34 (Q): H 8.648 8.648 8.631 0.017 RESID 35 (S): N 118.568 118.568 116.563 2.005 RESID 35 (S): HA 4.784 4.784 4.609 0.175 RESID 35 (S): CA 57.693 57.693 58.122 -0.429 RESID 35 (S): CB 64.218 64.218 64.118 0.100 RESID 35 (S): H 8.744 8.744 8.357 0.387 RESID 36 (D): N 127.988 127.988 124.991 2.997 RESID 36 (D): HA 4.987 4.987 4.823 0.164 RESID 36 (D): CA 54.132 54.132 53.950 0.182 RESID 36 (D): CB 41.904 41.904 41.815 0.089 RESID 36 (D): H 8.909 8.909 8.571 0.338 RESID 37 (V): N 122.751 122.751 123.404 -0.653 RESID 37 (V): HA 4.977 4.977 4.431 0.546 RESID 37 (V): CA 61.821 61.821 61.719 0.101 RESID 37 (V): CB 33.099 33.099 32.303 0.796 RESID 37 (V): H 8.691 8.691 8.456 0.235 RESID 38 (W): N 128.913 128.913 127.067 1.846 RESID 38 (W): HA 5.082 5.082 5.026 0.056 RESID 38 (W): CA 56.773 56.773 55.252 1.520 RESID 38 (W): CB 32.208 32.208 29.406 2.802 RESID 38 (W): H 9.644 9.644 7.842 1.802 RESID 39 (L): N 122.523 122.523 122.198 0.325 RESID 39 (L): HA 4.851 4.851 4.665 0.186 RESID 39 (L): CA 53.407 53.407 54.951 -1.544 RESID 39 (L): CB 46.898 46.898 44.443 2.455 RESID 39 (L): H 9.378 9.378 8.356 1.022 RESID 40 (A): N 129.759 129.759 125.431 4.328 RESID 40 (A): HA 4.578 4.578 4.417 0.161 RESID 40 (A): CA 54.291 54.291 52.656 1.635 RESID 40 (A): CB 19.036 19.036 19.164 -0.128 RESID 40 (A): H 8.806 8.806 8.427 0.379 RESID 41 (D): N 115.611 115.611 119.476 -3.865 RESID 41 (D): HA 4.825 4.825 4.647 0.178 RESID 41 (D): CA 52.017 52.017 53.436 -1.419 RESID 41 (D): CB 38.617 38.617 39.838 -1.221 RESID 41 (D): H 7.774 7.774 8.367 -0.593 RESID 42 (E): N 123.031 123.031 125.318 -2.287 RESID 42 (E): HA 3.634 3.634 3.929 -0.295 RESID 42 (E): CA 59.689 59.689 59.700 -0.011 RESID 42 (E): CB 28.633 28.633 29.681 -1.048 RESID 42 (E): H 8.508 8.508 8.417 0.091 RESID 43 (S): N 116.358 116.358 116.016 0.342 RESID 43 (S): HA 4.373 4.373 4.163 0.210 RESID 43 (S): CA 61.171 61.171 61.134 0.037 RESID 43 (S): CB 62.526 62.526 62.890 -0.364 RESID 43 (S): H 8.325 8.325 8.079 0.246 RESID 44 (Q): N 118.846 118.846 119.007 -0.161 RESID 44 (Q): HA 4.662 4.662 4.384 0.278 RESID 44 (Q): CA 54.473 54.473 56.408 -1.935 RESID 44 (Q): CB 28.135 28.135 28.561 -0.426 RESID 44 (Q): H 7.741 7.741 7.929 -0.188 RESID 45 (A): N 122.785 122.785 123.603 -0.818 RESID 45 (A): HA 3.550 3.550 3.986 -0.436 RESID 45 (A): CA 56.963 56.963 55.281 1.682 RESID 45 (A): CB 18.797 18.797 18.003 0.794 RESID 45 (A): H 7.567 7.567 7.874 -0.307 RESID 46 (E): N 116.794 116.794 117.866 -1.072 RESID 46 (E): HA 4.032 4.032 3.999 0.033 RESID 46 (E): CA 59.820 59.820 59.940 -0.120 RESID 46 (E): CB 28.688 28.688 29.285 -0.597 RESID 46 (E): H 8.686 8.686 7.959 0.727 RESID 47 (R): N 122.101 122.101 120.294 1.807 RESID 47 (R): HA 4.245 4.245 4.081 0.164 RESID 47 (R): CA 58.813 58.813 59.112 -0.299 RESID 47 (R): CB 30.066 30.066 29.988 0.077 RESID 47 (R): H 8.042 8.042 8.073 -0.031 RESID 48 (V): N 118.395 118.395 116.490 1.905 RESID 48 (V): HA 3.650 3.650 3.588 0.062 RESID 48 (V): CA 66.962 66.962 66.317 0.645 RESID 48 (V): CB 31.254 31.254 31.284 -0.030 RESID 48 (V): H 8.466 8.466 8.141 0.325 RESID 49 (R): N 119.126 119.126 120.399 -1.273 RESID 49 (R): HA 3.871 3.871 3.920 -0.049 RESID 49 (R): CA 60.756 60.756 59.794 0.962 RESID 49 (R): CB 29.559 29.559 29.872 -0.313 RESID 49 (R): H 8.604 8.604 7.921 0.683 RESID 50 (A): N 123.287 123.287 121.869 1.418 RESID 50 (A): HA 4.274 4.274 4.062 0.212 RESID 50 (A): CA 55.122 55.122 55.218 -0.096 RESID 50 (A): CB 18.008 18.008 18.009 -0.001 RESID 50 (A): H 8.081 8.081 8.032 0.049 RESID 51 (E): N 118.576 118.576 118.627 -0.051 RESID 51 (E): HA 4.449 4.449 3.980 0.469 RESID 51 (E): CA 58.341 58.341 58.773 -0.432 RESID 51 (E): CB 30.118 30.118 29.109 1.009 RESID 51 (E): H 8.386 8.386 7.957 0.429 RESID 52 (L): N 122.397 122.397 120.544 1.853 RESID 52 (L): HA 3.938 3.938 3.967 -0.029 RESID 52 (L): CA 57.745 57.745 58.370 -0.625 RESID 52 (L): CB 41.243 41.243 41.705 -0.462 RESID 52 (L): H 8.976 8.976 8.320 0.656 RESID 53 (A): N 119.025 119.025 120.980 -1.955 RESID 53 (A): HA 4.054 4.054 3.951 0.103 RESID 53 (A): CA 55.094 55.094 55.268 -0.174 RESID 53 (A): CB 17.597 17.597 18.092 -0.495 RESID 53 (A): H 7.418 7.418 8.146 -0.728 RESID 54 (R): N 116.311 116.311 117.830 -1.519 RESID 54 (R): HA 4.136 4.136 4.312 -0.176 RESID 54 (R): CA 58.686 58.686 58.588 0.098 RESID 54 (R): CB 30.440 30.440 30.287 0.153 RESID 54 (R): H 7.316 7.316 7.867 -0.551 RESID 55 (F): N 122.048 122.048 120.066 1.982 RESID 55 (F): HA 4.033 4.033 4.437 -0.404 RESID 55 (F): CA 60.786 60.786 60.386 0.400 RESID 55 (F): CB 40.056 40.056 39.669 0.387 RESID 55 (F): H 8.729 8.729 7.888 0.841 RESID 56 (L): N 116.538 116.538 120.765 -4.227 RESID 56 (L): HA 4.043 4.043 3.972 0.071 RESID 56 (L): CA 55.717 55.717 57.742 -2.025 RESID 56 (L): CB 42.035 42.035 42.043 -0.008 RESID 56 (L): H 8.133 8.133 8.821 -0.688 RESID 57 (E): N 118.454 118.454 117.043 1.411 RESID 57 (E): HA 4.104 4.104 4.177 -0.073 RESID 57 (E): CA 57.554 57.554 56.859 0.695 RESID 57 (E): CB 30.026 30.026 29.802 0.223 RESID 57 (E): H 7.479 7.479 7.927 -0.448 RESID 58 (N): N 116.134 116.134 119.854 -3.720 RESID 58 (N): HA 4.906 4.906 5.033 -0.127 RESID 58 (N): CA 51.164 51.164 50.282 0.882 RESID 58 (N): CB 38.811 38.811 38.300 0.511 RESID 58 (N): H 7.722 7.722 7.940 -0.218 RESID 59 (P): HA 4.090 4.090 4.383 -0.293 RESID 59 (P): CA 63.883 63.883 63.407 0.476 RESID 59 (P): CB 31.856 31.856 30.133 1.723 RESID 60 (A): N 123.290 123.290 126.120 -2.830 RESID 60 (A): HA 4.196 4.196 4.312 -0.116 RESID 60 (A): CA 52.877 52.877 52.583 0.294 RESID 60 (A): CB 18.898 18.898 20.221 -1.323 RESID 60 (A): H 7.995 7.995 8.141 -0.146 RESID 61 (D): N 118.409 118.409 119.641 -1.232 RESID 61 (D): HA 4.575 4.575 4.554 0.021 RESID 61 (D): CA 54.274 54.274 55.538 -1.264 RESID 61 (D): CB 40.887 40.887 42.412 -1.525 RESID 61 (D): H 7.985 7.985 7.758 0.227 RESID 62 (L): N 121.754 121.754 120.654 1.100 RESID 62 (L): HA 4.170 4.170 4.282 -0.112 RESID 62 (L): CA 55.673 55.673 55.852 -0.179 RESID 62 (L): CB 41.992 41.992 40.725 1.267 RESID 62 (L): H 7.921 7.921 7.795 0.126 N HA C CA CB H RESID 3 (M): 4.552 -1.031 ----- -0.211 -1.625 0.179 RESID 4 (I): 4.307 -0.185 ----- -2.298 -0.045 0.295 RESID 5 (T): -0.576 -0.061 ----- -1.567 29.518 -0.442 RESID 6 (S): -0.326 0.576 ----- -1.081 0.055 -0.277 RESID 7 (F): 0.963 0.319 ----- -0.728 2.710 0.764 RESID 8 (A): ----- 0.063 ----- 1.619 -0.212 ----- RESID 9 (N): -0.757 0.238 ----- -1.919 -0.849 0.149 RESID 10 (P): ----- -0.070 ----- -0.564 0.294 ----- RESID 11 (R): -0.665 0.098 ----- -0.290 0.942 -0.650 RESID 12 (V): 2.261 -0.062 ----- 0.273 0.528 -0.618 RESID 13 (A): -1.809 -0.305 ----- -0.554 0.950 -0.691 RESID 14 (Q): -3.926 -0.269 ----- -0.442 0.252 -0.462 RESID 15 (A): -0.754 0.299 ----- -0.016 -0.216 -0.008 RESID 16 (F): 2.332 -0.758 ----- -1.574 -0.378 -0.286 RESID 17 (V): 5.561 -0.299 ----- 1.661 0.096 0.089 RESID 18 (D): 1.191 0.084 ----- -0.484 -1.443 1.056 RESID 19 (Y): 3.840 0.141 ----- 0.694 0.063 0.142 RESID 20 (M): 0.991 0.093 ----- -0.803 -3.558 1.004 RESID 21 (A): 3.255 -0.189 ----- 0.836 -0.861 0.431 RESID 22 (T): -1.119 0.127 ----- -0.169 0.503 -0.298 RESID 23 (Q): -0.496 -0.022 ----- -1.880 0.005 -0.650 RESID 24 (G): -0.764 ----- ----- 0.378 ----- -0.161 RESID 25 (V): -1.358 -0.023 ----- -0.667 1.724 -0.228 RESID 26 (I): 0.313 -0.159 ----- -0.193 -0.296 0.620 RESID 27 (L): 3.885 0.541 ----- -0.170 0.523 -0.056 RESID 28 (T): -4.832 0.246 ----- -1.312 1.392 0.699 RESID 29 (I): -1.157 0.890 ----- -0.333 1.608 0.284 RESID 30 (Q): 3.471 0.216 ----- -0.557 1.596 1.010 RESID 31 (Q): 3.261 0.836 ----- -0.507 0.797 0.463 RESID 32 (H): -1.692 0.186 ----- -0.961 -0.491 0.431 RESID 33 (N): 3.424 0.423 ----- 0.079 0.270 0.050 RESID 34 (Q): 1.613 -0.330 ----- 0.704 0.295 0.017 RESID 35 (S): 2.005 0.175 ----- -0.429 0.100 0.387 RESID 36 (D): 2.997 0.164 ----- 0.182 0.089 0.338 RESID 37 (V): -0.653 0.546 ----- 0.101 0.796 0.235 RESID 38 (W): 1.846 0.056 ----- 1.520 2.802 1.802 RESID 39 (L): 0.325 0.186 ----- -1.544 2.455 1.022 RESID 40 (A): 4.328 0.161 ----- 1.635 -0.128 0.379 RESID 41 (D): -3.865 0.178 ----- -1.419 -1.221 -0.593 RESID 42 (E): -2.287 -0.295 ----- -0.011 -1.048 0.091 RESID 43 (S): 0.342 0.210 ----- 0.037 -0.364 0.246 RESID 44 (Q): -0.161 0.278 ----- -1.935 -0.426 -0.188 RESID 45 (A): -0.818 -0.436 ----- 1.682 0.794 -0.307 RESID 46 (E): -1.072 0.033 ----- -0.120 -0.597 0.727 RESID 47 (R): 1.807 0.164 ----- -0.299 0.077 -0.031 RESID 48 (V): 1.905 0.062 ----- 0.645 -0.030 0.325 RESID 49 (R): -1.273 -0.049 ----- 0.962 -0.313 0.683 RESID 50 (A): 1.418 0.212 ----- -0.096 -0.001 0.049 RESID 51 (E): -0.051 0.469 ----- -0.432 1.009 0.429 RESID 52 (L): 1.853 -0.029 ----- -0.625 -0.462 0.656 RESID 53 (A): -1.955 0.103 ----- -0.174 -0.495 -0.728 RESID 54 (R): -1.519 -0.176 ----- 0.098 0.153 -0.551 RESID 55 (F): 1.982 -0.404 ----- 0.400 0.387 0.841 RESID 56 (L): -4.227 0.071 ----- -2.025 -0.008 -0.688 RESID 57 (E): 1.411 -0.073 ----- 0.695 0.223 -0.448 RESID 58 (N): -3.720 -0.127 ----- 0.882 0.511 -0.218 RESID 59 (P): ----- -0.293 ----- 0.476 1.723 ----- RESID 60 (A): -2.830 -0.116 ----- 0.294 -1.323 -0.146 RESID 61 (D): -1.232 0.021 ----- -1.264 -1.525 0.227 RESID 62 (L): 1.100 -0.112 ----- -0.179 1.267 0.126 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 58 Average Difference: -0.364 +/- 2.423 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 62 Average Difference: -0.053 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 61 Average Difference: 0.247 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 3.979 ppm Count: 60 Average Difference: -0.694 +/- 3.951 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 58 Average Difference: -0.139 +/- 0.537 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.555 -1.682 RESID 2 (L): HA 4.840 4.840 4.755 0.085 RESID 2 (L): CA 53.699 53.699 54.812 -1.113 RESID 2 (L): CB 46.543 46.543 43.607 2.936 RESID 2 (L): H 8.977 8.977 8.452 0.525 RESID 3 (M): N 128.873 128.873 124.257 4.616 RESID 3 (M): HA 3.402 3.402 4.370 -0.968 RESID 3 (M): CA 55.648 55.648 55.666 -0.018 RESID 3 (M): CB 31.068 31.068 32.589 -1.521 RESID 3 (M): H 8.669 8.669 8.536 0.133 RESID 4 (I): N 127.600 127.600 123.855 3.745 RESID 4 (I): HA 3.923 3.923 3.962 -0.039 RESID 4 (I): CA 59.664 59.664 61.972 -2.308 RESID 4 (I): CB 37.874 37.874 37.773 0.101 RESID 4 (I): H 8.843 8.843 8.514 0.329 RESID 5 (T): N 109.859 109.859 109.980 -0.121 RESID 5 (T): HA 4.232 4.232 4.207 0.025 RESID 5 (T): CA 60.044 60.044 61.450 -1.406 RESID 5 (T): CB 98.915 98.915 69.339 29.576 RESID 5 (T): H 7.255 7.255 7.493 -0.238 RESID 6 (S): N 116.037 116.037 115.998 0.039 RESID 6 (S): HA 5.353 5.353 4.455 0.898 RESID 6 (S): CA 56.774 56.774 57.700 -0.926 RESID 6 (S): CB 64.813 64.813 64.125 0.688 RESID 6 (S): H 7.717 7.717 7.964 -0.247 RESID 7 (F): N 121.810 121.810 122.204 -0.394 RESID 7 (F): HA 4.911 4.911 4.626 0.285 RESID 7 (F): CA 56.763 56.763 56.552 0.211 RESID 7 (F): CB 43.423 43.423 40.752 2.671 RESID 7 (F): H 8.928 8.928 8.076 0.852 RESID 8 (A): HA 4.595 4.595 4.500 0.095 RESID 8 (A): CA 53.578 53.578 52.009 1.569 RESID 8 (A): CB 19.050 19.050 19.093 -0.043 RESID 9 (N): N 116.543 116.543 117.346 -0.803 RESID 9 (N): HA 5.250 5.250 4.910 0.340 RESID 9 (N): CA 49.672 49.672 52.245 -2.573 RESID 9 (N): CB 39.758 39.758 40.349 -0.591 RESID 9 (N): H 8.133 8.133 7.972 0.161 RESID 10 (P): HA 4.338 4.338 4.437 -0.099 RESID 10 (P): CA 64.578 64.578 64.944 -0.366 RESID 10 (P): CB 32.355 32.355 32.110 0.245 RESID 11 (R): N 118.730 118.730 119.653 -0.923 RESID 11 (R): HA 4.154 4.154 4.093 0.061 RESID 11 (R): CA 58.851 58.851 58.641 0.210 RESID 11 (R): CB 29.603 29.603 29.132 0.471 RESID 11 (R): H 8.091 8.091 8.741 -0.650 RESID 12 (V): N 122.396 122.396 118.727 3.669 RESID 12 (V): HA 3.635 3.635 3.660 -0.025 RESID 12 (V): CA 65.532 65.532 65.772 -0.240 RESID 12 (V): CB 31.762 31.762 31.253 0.509 RESID 12 (V): H 7.235 7.235 7.868 -0.633 RESID 13 (A): N 119.674 119.674 121.526 -1.852 RESID 13 (A): HA 3.124 3.124 4.069 -0.945 RESID 13 (A): CA 54.715 54.715 55.623 -0.908 RESID 13 (A): CB 18.757 18.757 18.002 0.755 RESID 13 (A): H 6.857 6.857 7.734 -0.877 RESID 14 (Q): N 115.202 115.202 119.233 -4.031 RESID 14 (Q): HA 3.683 3.683 4.027 -0.344 RESID 14 (Q): CA 57.788 57.788 58.308 -0.520 RESID 14 (Q): CB 28.407 28.407 28.203 0.204 RESID 14 (Q): H 7.800 7.800 8.446 -0.646 RESID 15 (A): N 121.416 121.416 122.033 -0.617 RESID 15 (A): HA 4.297 4.297 4.003 0.294 RESID 15 (A): CA 54.990 54.990 55.087 -0.097 RESID 15 (A): CB 17.736 17.736 18.201 -0.465 RESID 15 (A): H 7.882 7.882 7.971 -0.089 RESID 16 (F): N 120.765 120.765 118.429 2.336 RESID 16 (F): HA 3.612 3.612 4.410 -0.798 RESID 16 (F): CA 61.141 61.141 62.856 -1.715 RESID 16 (F): CB 38.658 38.658 39.290 -0.632 RESID 16 (F): H 8.150 8.150 8.545 -0.395 RESID 17 (V): N 120.622 120.622 115.012 5.610 RESID 17 (V): HA 3.211 3.211 3.547 -0.336 RESID 17 (V): CA 67.635 67.635 65.581 2.054 RESID 17 (V): CB 31.503 31.503 31.294 0.209 RESID 17 (V): H 8.193 8.193 8.219 -0.026 RESID 18 (D): N 123.142 123.142 122.763 0.379 RESID 18 (D): HA 4.393 4.393 4.367 0.026 RESID 18 (D): CA 57.549 57.549 57.251 0.298 RESID 18 (D): CB 39.822 39.822 40.908 -1.086 RESID 18 (D): H 9.093 9.093 8.223 0.870 RESID 19 (Y): N 122.100 122.100 118.449 3.651 RESID 19 (Y): HA 4.389 4.389 4.272 0.117 RESID 19 (Y): CA 60.794 60.794 60.123 0.671 RESID 19 (Y): CB 37.987 37.987 37.855 0.132 RESID 19 (Y): H 8.142 8.142 8.052 0.090 RESID 20 (M): N 119.265 119.265 118.398 0.867 RESID 20 (M): HA 3.987 3.987 3.894 0.093 RESID 20 (M): CA 56.147 56.147 57.007 -0.860 RESID 20 (M): CB 28.818 28.818 32.353 -3.535 RESID 20 (M): H 8.421 8.421 7.394 1.027 RESID 21 (A): N 124.076 124.076 121.081 2.995 RESID 21 (A): HA 4.095 4.095 4.256 -0.162 RESID 21 (A): CA 55.540 55.540 54.758 0.782 RESID 21 (A): CB 17.316 17.316 18.245 -0.930 RESID 21 (A): H 8.107 8.107 7.776 0.331 RESID 22 (T): N 111.538 111.538 111.919 -0.381 RESID 22 (T): HA 4.236 4.236 4.101 0.135 RESID 22 (T): CA 64.631 64.631 64.704 -0.073 RESID 22 (T): CB 69.311 69.311 68.576 0.735 RESID 22 (T): H 7.590 7.590 7.844 -0.254 RESID 23 (Q): N 118.055 118.055 118.268 -0.213 RESID 23 (Q): HA 4.361 4.361 4.374 -0.013 RESID 23 (Q): CA 53.733 53.733 55.729 -1.996 RESID 23 (Q): CB 28.847 28.847 28.806 0.041 RESID 23 (Q): H 7.219 7.219 7.874 -0.655 RESID 24 (G): N 106.367 106.367 107.075 -0.708 RESID 24 (G): CA 45.484 45.484 45.108 0.376 RESID 24 (G): H 7.641 7.641 7.802 -0.161 RESID 25 (V): N 120.869 120.869 122.338 -1.469 RESID 25 (V): HA 4.262 4.262 4.295 -0.033 RESID 25 (V): CA 60.880 60.880 61.501 -0.621 RESID 25 (V): CB 33.830 33.830 32.054 1.776 RESID 25 (V): H 7.664 7.664 7.925 -0.261 RESID 26 (I): N 128.372 128.372 128.150 0.222 RESID 26 (I): HA 3.923 3.923 4.132 -0.209 RESID 26 (I): CA 59.995 59.995 60.351 -0.356 RESID 26 (I): CB 36.936 36.936 37.527 -0.591 RESID 26 (I): H 9.003 9.003 8.549 0.454 RESID 27 (L): N 130.068 130.068 126.501 3.567 RESID 27 (L): HA 5.214 5.214 4.699 0.515 RESID 27 (L): CA 53.023 53.023 53.936 -0.913 RESID 27 (L): CB 44.804 44.804 44.178 0.626 RESID 27 (L): H 8.291 8.291 8.288 0.003 RESID 28 (T): N 111.171 111.171 115.554 -4.383 RESID 28 (T): HA 4.763 4.763 4.564 0.199 RESID 28 (T): CA 60.132 60.132 61.586 -1.454 RESID 28 (T): CB 71.760 71.760 70.275 1.485 RESID 28 (T): H 8.948 8.948 8.201 0.747 RESID 29 (I): N 121.390 121.390 122.106 -0.716 RESID 29 (I): HA 5.310 5.310 4.396 0.914 RESID 29 (I): CA 59.908 59.908 60.326 -0.418 RESID 29 (I): CB 40.768 40.768 39.603 1.165 RESID 29 (I): H 8.713 8.713 8.393 0.320 RESID 30 (Q): N 127.776 127.776 124.281 3.495 RESID 30 (Q): HA 4.772 4.772 4.562 0.210 RESID 30 (Q): CA 54.629 54.629 55.230 -0.601 RESID 30 (Q): CB 31.309 31.309 29.706 1.603 RESID 30 (Q): H 9.518 9.518 8.520 0.998 RESID 31 (Q): N 125.893 125.893 123.014 2.879 RESID 31 (Q): HA 5.263 5.263 4.464 0.799 RESID 31 (Q): CA 55.010 55.010 55.559 -0.549 RESID 31 (Q): CB 30.396 30.396 29.369 1.027 RESID 31 (Q): H 9.029 9.029 8.629 0.400 RESID 32 (H): N 121.451 121.451 123.509 -2.058 RESID 32 (H): HA 4.966 4.966 4.422 0.544 RESID 32 (H): CA 54.514 54.514 56.297 -1.783 RESID 32 (H): CB 30.661 30.661 30.744 -0.083 RESID 32 (H): H 8.912 8.912 8.620 0.292 RESID 33 (N): N 121.954 121.954 117.982 3.972 RESID 33 (N): HA 5.200 5.200 4.855 0.345 RESID 33 (N): CA 53.106 53.106 52.859 0.247 RESID 33 (N): CB 40.448 40.448 41.000 -0.552 RESID 33 (N): H 8.940 8.940 8.763 0.177 RESID 34 (Q): N 123.175 123.175 121.284 1.891 RESID 34 (Q): HA 4.619 4.619 4.847 -0.228 RESID 34 (Q): CA 55.582 55.582 55.117 0.466 RESID 34 (Q): CB 32.175 32.175 31.727 0.448 RESID 34 (Q): H 8.648 8.648 8.792 -0.144 RESID 35 (S): N 118.568 118.568 116.336 2.232 RESID 35 (S): HA 4.784 4.784 4.662 0.122 RESID 35 (S): CA 57.693 57.693 58.018 -0.325 RESID 35 (S): CB 64.218 64.218 64.184 0.034 RESID 35 (S): H 8.744 8.744 8.249 0.495 RESID 36 (D): N 127.988 127.988 125.193 2.795 RESID 36 (D): HA 4.987 4.987 4.898 0.089 RESID 36 (D): CA 54.132 54.132 53.922 0.210 RESID 36 (D): CB 41.904 41.904 41.963 -0.059 RESID 36 (D): H 8.909 8.909 8.590 0.319 RESID 37 (V): N 122.751 122.751 122.946 -0.195 RESID 37 (V): HA 4.977 4.977 4.398 0.579 RESID 37 (V): CA 61.821 61.821 61.716 0.105 RESID 37 (V): CB 33.099 33.099 32.227 0.872 RESID 37 (V): H 8.691 8.691 8.476 0.215 RESID 38 (W): N 128.913 128.913 127.775 1.138 RESID 38 (W): HA 5.082 5.082 5.038 0.044 RESID 38 (W): CA 56.773 56.773 55.599 1.174 RESID 38 (W): CB 32.208 32.208 29.630 2.578 RESID 38 (W): H 9.644 9.644 7.800 1.844 RESID 39 (L): N 122.523 122.523 121.753 0.770 RESID 39 (L): HA 4.851 4.851 4.668 0.183 RESID 39 (L): CA 53.407 53.407 55.078 -1.671 RESID 39 (L): CB 46.898 46.898 44.572 2.325 RESID 39 (L): H 9.378 9.378 8.338 1.040 RESID 40 (A): N 129.759 129.759 125.569 4.190 RESID 40 (A): HA 4.578 4.578 4.369 0.209 RESID 40 (A): CA 54.291 54.291 52.446 1.845 RESID 40 (A): CB 19.036 19.036 19.015 0.021 RESID 40 (A): H 8.806 8.806 8.247 0.559 RESID 41 (D): N 115.611 115.611 119.399 -3.788 RESID 41 (D): HA 4.825 4.825 4.646 0.179 RESID 41 (D): CA 52.017 52.017 53.485 -1.468 RESID 41 (D): CB 38.617 38.617 39.676 -1.059 RESID 41 (D): H 7.774 7.774 8.410 -0.636 RESID 42 (E): N 123.031 123.031 124.839 -1.808 RESID 42 (E): HA 3.634 3.634 3.957 -0.323 RESID 42 (E): CA 59.689 59.689 59.553 0.136 RESID 42 (E): CB 28.633 28.633 29.695 -1.062 RESID 42 (E): H 8.508 8.508 8.316 0.192 RESID 43 (S): N 116.358 116.358 114.276 2.082 RESID 43 (S): HA 4.373 4.373 4.182 0.191 RESID 43 (S): CA 61.171 61.171 61.373 -0.202 RESID 43 (S): CB 62.526 62.526 62.659 -0.133 RESID 43 (S): H 8.325 8.325 8.213 0.112 RESID 44 (Q): N 118.846 118.846 119.059 -0.213 RESID 44 (Q): HA 4.662 4.662 4.438 0.224 RESID 44 (Q): CA 54.473 54.473 56.367 -1.894 RESID 44 (Q): CB 28.135 28.135 28.536 -0.401 RESID 44 (Q): H 7.741 7.741 8.050 -0.309 RESID 45 (A): N 122.785 122.785 123.343 -0.558 RESID 45 (A): HA 3.550 3.550 3.967 -0.417 RESID 45 (A): CA 56.963 56.963 55.240 1.723 RESID 45 (A): CB 18.797 18.797 18.094 0.703 RESID 45 (A): H 7.567 7.567 7.923 -0.356 RESID 46 (E): N 116.794 116.794 118.072 -1.278 RESID 46 (E): HA 4.032 4.032 3.965 0.067 RESID 46 (E): CA 59.820 59.820 59.546 0.274 RESID 46 (E): CB 28.688 28.688 29.134 -0.447 RESID 46 (E): H 8.686 8.686 7.987 0.699 RESID 47 (R): N 122.101 122.101 120.554 1.547 RESID 47 (R): HA 4.245 4.245 4.056 0.189 RESID 47 (R): CA 58.813 58.813 59.091 -0.278 RESID 47 (R): CB 30.066 30.066 30.030 0.036 RESID 47 (R): H 8.042 8.042 8.090 -0.048 RESID 48 (V): N 118.395 118.395 116.911 1.484 RESID 48 (V): HA 3.650 3.650 3.686 -0.036 RESID 48 (V): CA 66.962 66.962 65.319 1.643 RESID 48 (V): CB 31.254 31.254 30.450 0.804 RESID 48 (V): H 8.466 8.466 8.125 0.341 RESID 49 (R): N 119.126 119.126 120.870 -1.744 RESID 49 (R): HA 3.871 3.871 3.907 -0.036 RESID 49 (R): CA 60.756 60.756 59.882 0.874 RESID 49 (R): CB 29.559 29.559 29.825 -0.266 RESID 49 (R): H 8.604 8.604 7.987 0.617 RESID 50 (A): N 123.287 123.287 121.896 1.391 RESID 50 (A): HA 4.274 4.274 4.065 0.209 RESID 50 (A): CA 55.122 55.122 55.209 -0.087 RESID 50 (A): CB 18.008 18.008 18.031 -0.023 RESID 50 (A): H 8.081 8.081 8.023 0.058 RESID 51 (E): N 118.576 118.576 118.679 -0.103 RESID 51 (E): HA 4.449 4.449 4.002 0.447 RESID 51 (E): CA 58.341 58.341 58.731 -0.390 RESID 51 (E): CB 30.118 30.118 29.125 0.993 RESID 51 (E): H 8.386 8.386 7.929 0.457 RESID 52 (L): N 122.397 122.397 120.475 1.922 RESID 52 (L): HA 3.938 3.938 3.945 -0.007 RESID 52 (L): CA 57.745 57.745 58.115 -0.370 RESID 52 (L): CB 41.243 41.243 41.730 -0.487 RESID 52 (L): H 8.976 8.976 8.550 0.426 RESID 53 (A): N 119.025 119.025 120.389 -1.364 RESID 53 (A): HA 4.054 4.054 3.982 0.072 RESID 53 (A): CA 55.094 55.094 55.108 -0.014 RESID 53 (A): CB 17.597 17.597 18.151 -0.554 RESID 53 (A): H 7.418 7.418 8.065 -0.647 RESID 54 (R): N 116.311 116.311 117.327 -1.016 RESID 54 (R): HA 4.136 4.136 4.133 0.003 RESID 54 (R): CA 58.686 58.686 58.839 -0.153 RESID 54 (R): CB 30.440 30.440 30.369 0.071 RESID 54 (R): H 7.316 7.316 7.924 -0.608 RESID 55 (F): N 122.048 122.048 120.611 1.437 RESID 55 (F): HA 4.033 4.033 4.414 -0.381 RESID 55 (F): CA 60.786 60.786 59.858 0.928 RESID 55 (F): CB 40.056 40.056 39.867 0.189 RESID 55 (F): H 8.729 8.729 8.108 0.621 RESID 56 (L): N 116.538 116.538 119.580 -3.042 RESID 56 (L): HA 4.043 4.043 4.097 -0.054 RESID 56 (L): CA 55.717 55.717 57.764 -2.047 RESID 56 (L): CB 42.035 42.035 42.112 -0.077 RESID 56 (L): H 8.133 8.133 8.676 -0.543 RESID 57 (E): N 118.454 118.454 116.084 2.370 RESID 57 (E): HA 4.104 4.104 4.223 -0.119 RESID 57 (E): CA 57.554 57.554 56.780 0.774 RESID 57 (E): CB 30.026 30.026 29.639 0.387 RESID 57 (E): H 7.479 7.479 7.698 -0.219 RESID 58 (N): N 116.134 116.134 120.034 -3.900 RESID 58 (N): HA 4.906 4.906 5.014 -0.108 RESID 58 (N): CA 51.164 51.164 50.454 0.710 RESID 58 (N): CB 38.811 38.811 38.590 0.221 RESID 58 (N): H 7.722 7.722 8.011 -0.289 RESID 59 (P): HA 4.090 4.090 4.474 -0.384 RESID 59 (P): CA 63.883 63.883 63.410 0.473 RESID 59 (P): CB 31.856 31.856 30.559 1.297 RESID 60 (A): N 123.290 123.290 127.846 -4.556 RESID 60 (A): HA 4.196 4.196 4.362 -0.166 RESID 60 (A): CA 52.877 52.877 53.118 -0.241 RESID 60 (A): CB 18.898 18.898 19.871 -0.973 RESID 60 (A): H 7.995 7.995 8.036 -0.041 RESID 61 (D): N 118.409 118.409 120.002 -1.593 RESID 61 (D): HA 4.575 4.575 4.487 0.088 RESID 61 (D): CA 54.274 54.274 56.851 -2.577 RESID 61 (D): CB 40.887 40.887 41.219 -0.333 RESID 61 (D): H 7.985 7.985 8.428 -0.443 RESID 62 (L): N 121.754 121.754 118.258 3.496 RESID 62 (L): HA 4.170 4.170 4.141 0.029 RESID 62 (L): CA 55.673 55.673 57.413 -1.740 RESID 62 (L): CB 41.992 41.992 41.600 0.392 RESID 62 (L): H 7.921 7.921 8.618 -0.697 N HA C CA CB H RESID 3 (M): 4.616 -0.968 ----- -0.018 -1.521 0.133 RESID 4 (I): 3.745 -0.039 ----- -2.308 0.101 0.329 RESID 5 (T): -0.121 0.025 ----- -1.406 29.576 -0.238 RESID 6 (S): 0.039 0.898 ----- -0.926 0.688 -0.247 RESID 7 (F): -0.394 0.285 ----- 0.211 2.671 0.852 RESID 8 (A): ----- 0.095 ----- 1.569 -0.043 ----- RESID 9 (N): -0.803 0.340 ----- -2.573 -0.591 0.161 RESID 10 (P): ----- -0.099 ----- -0.366 0.245 ----- RESID 11 (R): -0.923 0.061 ----- 0.210 0.471 -0.650 RESID 12 (V): 3.669 -0.025 ----- -0.240 0.509 -0.633 RESID 13 (A): -1.852 -0.945 ----- -0.908 0.755 -0.877 RESID 14 (Q): -4.031 -0.344 ----- -0.520 0.204 -0.646 RESID 15 (A): -0.617 0.294 ----- -0.097 -0.465 -0.089 RESID 16 (F): 2.336 -0.798 ----- -1.715 -0.632 -0.395 RESID 17 (V): 5.610 -0.336 ----- 2.054 0.209 -0.026 RESID 18 (D): 0.379 0.026 ----- 0.298 -1.086 0.870 RESID 19 (Y): 3.651 0.117 ----- 0.671 0.132 0.090 RESID 20 (M): 0.867 0.093 ----- -0.860 -3.535 1.027 RESID 21 (A): 2.995 -0.162 ----- 0.782 -0.930 0.331 RESID 22 (T): -0.381 0.135 ----- -0.073 0.735 -0.254 RESID 23 (Q): -0.213 -0.013 ----- -1.996 0.041 -0.655 RESID 24 (G): -0.708 ----- ----- 0.376 ----- -0.161 RESID 25 (V): -1.469 -0.033 ----- -0.621 1.776 -0.261 RESID 26 (I): 0.222 -0.209 ----- -0.356 -0.591 0.454 RESID 27 (L): 3.567 0.515 ----- -0.913 0.626 0.003 RESID 28 (T): -4.383 0.199 ----- -1.454 1.485 0.747 RESID 29 (I): -0.716 0.914 ----- -0.418 1.165 0.320 RESID 30 (Q): 3.495 0.210 ----- -0.601 1.603 0.998 RESID 31 (Q): 2.879 0.799 ----- -0.549 1.027 0.400 RESID 32 (H): -2.058 0.544 ----- -1.783 -0.083 0.292 RESID 33 (N): 3.972 0.345 ----- 0.247 -0.552 0.177 RESID 34 (Q): 1.891 -0.228 ----- 0.466 0.448 -0.144 RESID 35 (S): 2.232 0.122 ----- -0.325 0.034 0.495 RESID 36 (D): 2.795 0.089 ----- 0.210 -0.059 0.319 RESID 37 (V): -0.195 0.579 ----- 0.105 0.872 0.215 RESID 38 (W): 1.138 0.044 ----- 1.174 2.578 1.844 RESID 39 (L): 0.770 0.183 ----- -1.671 2.325 1.040 RESID 40 (A): 4.190 0.209 ----- 1.845 0.021 0.559 RESID 41 (D): -3.788 0.179 ----- -1.468 -1.059 -0.636 RESID 42 (E): -1.808 -0.323 ----- 0.136 -1.062 0.192 RESID 43 (S): 2.082 0.191 ----- -0.202 -0.133 0.112 RESID 44 (Q): -0.213 0.224 ----- -1.894 -0.401 -0.309 RESID 45 (A): -0.558 -0.417 ----- 1.723 0.703 -0.356 RESID 46 (E): -1.278 0.067 ----- 0.274 -0.447 0.699 RESID 47 (R): 1.547 0.189 ----- -0.278 0.036 -0.048 RESID 48 (V): 1.484 -0.036 ----- 1.643 0.804 0.341 RESID 49 (R): -1.744 -0.036 ----- 0.874 -0.266 0.617 RESID 50 (A): 1.391 0.209 ----- -0.087 -0.023 0.058 RESID 51 (E): -0.103 0.447 ----- -0.390 0.993 0.457 RESID 52 (L): 1.922 -0.007 ----- -0.370 -0.487 0.426 RESID 53 (A): -1.364 0.072 ----- -0.014 -0.554 -0.647 RESID 54 (R): -1.016 0.003 ----- -0.153 0.071 -0.608 RESID 55 (F): 1.437 -0.381 ----- 0.928 0.189 0.621 RESID 56 (L): -3.042 -0.054 ----- -2.047 -0.077 -0.543 RESID 57 (E): 2.370 -0.119 ----- 0.774 0.387 -0.219 RESID 58 (N): -3.900 -0.108 ----- 0.710 0.221 -0.289 RESID 59 (P): ----- -0.384 ----- 0.473 1.297 ----- RESID 60 (A): -4.556 -0.166 ----- -0.241 -0.973 -0.041 RESID 61 (D): -1.593 0.088 ----- -2.577 -0.333 -0.443 RESID 62 (L): 3.496 0.029 ----- -1.740 0.392 -0.697 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 58 Average Difference: -0.436 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 62 Average Difference: -0.053 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 61 Average Difference: 0.287 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 3.965 ppm Count: 60 Average Difference: -0.707 +/- 3.935 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 58 Average Difference: -0.096 +/- 0.548 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.590 -1.717 RESID 2 (L): HA 4.840 4.840 4.707 0.133 RESID 2 (L): CA 53.699 53.699 54.616 -0.917 RESID 2 (L): CB 46.543 46.543 43.232 3.311 RESID 2 (L): H 8.977 8.977 8.315 0.662 RESID 3 (M): N 128.873 128.873 124.662 4.211 RESID 3 (M): HA 3.402 3.402 4.445 -1.043 RESID 3 (M): CA 55.648 55.648 55.967 -0.319 RESID 3 (M): CB 31.068 31.068 32.964 -1.896 RESID 3 (M): H 8.669 8.669 8.475 0.194 RESID 4 (I): N 127.600 127.600 123.771 3.829 RESID 4 (I): HA 3.923 3.923 4.074 -0.151 RESID 4 (I): CA 59.664 59.664 62.017 -2.353 RESID 4 (I): CB 37.874 37.874 37.824 0.050 RESID 4 (I): H 8.843 8.843 8.463 0.380 RESID 5 (T): N 109.859 109.859 111.403 -1.544 RESID 5 (T): HA 4.232 4.232 4.228 0.004 RESID 5 (T): CA 60.044 60.044 61.385 -1.341 RESID 5 (T): CB 98.915 98.915 69.036 29.879 RESID 5 (T): H 7.255 7.255 7.537 -0.282 RESID 6 (S): N 116.037 116.037 116.253 -0.216 RESID 6 (S): HA 5.353 5.353 4.518 0.835 RESID 6 (S): CA 56.774 56.774 57.398 -0.624 RESID 6 (S): CB 64.813 64.813 64.229 0.584 RESID 6 (S): H 7.717 7.717 7.939 -0.222 RESID 7 (F): N 121.810 121.810 123.455 -1.645 RESID 7 (F): HA 4.911 4.911 4.675 0.236 RESID 7 (F): CA 56.763 56.763 56.529 0.234 RESID 7 (F): CB 43.423 43.423 40.233 3.190 RESID 7 (F): H 8.928 8.928 8.262 0.666 RESID 8 (A): HA 4.595 4.595 4.509 0.086 RESID 8 (A): CA 53.578 53.578 52.035 1.543 RESID 8 (A): CB 19.050 19.050 19.280 -0.230 RESID 9 (N): N 116.543 116.543 117.342 -0.799 RESID 9 (N): HA 5.250 5.250 5.055 0.195 RESID 9 (N): CA 49.672 49.672 51.768 -2.096 RESID 9 (N): CB 39.758 39.758 40.911 -1.153 RESID 9 (N): H 8.133 8.133 7.805 0.328 RESID 10 (P): HA 4.338 4.338 4.474 -0.136 RESID 10 (P): CA 64.578 64.578 65.211 -0.633 RESID 10 (P): CB 32.355 32.355 32.199 0.156 RESID 11 (R): N 118.730 118.730 119.557 -0.827 RESID 11 (R): HA 4.154 4.154 4.050 0.104 RESID 11 (R): CA 58.851 58.851 58.862 -0.011 RESID 11 (R): CB 29.603 29.603 29.164 0.439 RESID 11 (R): H 8.091 8.091 8.651 -0.560 RESID 12 (V): N 122.396 122.396 117.974 4.422 RESID 12 (V): HA 3.635 3.635 3.648 -0.013 RESID 12 (V): CA 65.532 65.532 66.045 -0.513 RESID 12 (V): CB 31.762 31.762 30.960 0.802 RESID 12 (V): H 7.235 7.235 7.949 -0.714 RESID 13 (A): N 119.674 119.674 122.139 -2.465 RESID 13 (A): HA 3.124 3.124 4.126 -1.002 RESID 13 (A): CA 54.715 54.715 55.719 -1.004 RESID 13 (A): CB 18.757 18.757 18.018 0.739 RESID 13 (A): H 6.857 6.857 7.873 -1.016 RESID 14 (Q): N 115.202 115.202 119.346 -4.144 RESID 14 (Q): HA 3.683 3.683 4.028 -0.345 RESID 14 (Q): CA 57.788 57.788 58.324 -0.536 RESID 14 (Q): CB 28.407 28.407 28.174 0.233 RESID 14 (Q): H 7.800 7.800 8.449 -0.649 RESID 15 (A): N 121.416 121.416 122.001 -0.585 RESID 15 (A): HA 4.297 4.297 3.985 0.312 RESID 15 (A): CA 54.990 54.990 55.096 -0.106 RESID 15 (A): CB 17.736 17.736 18.156 -0.420 RESID 15 (A): H 7.882 7.882 8.025 -0.143 RESID 16 (F): N 120.765 120.765 118.573 2.192 RESID 16 (F): HA 3.612 3.612 4.414 -0.802 RESID 16 (F): CA 61.141 61.141 62.533 -1.392 RESID 16 (F): CB 38.658 38.658 39.252 -0.594 RESID 16 (F): H 8.150 8.150 8.518 -0.368 RESID 17 (V): N 120.622 120.622 115.360 5.262 RESID 17 (V): HA 3.211 3.211 3.587 -0.376 RESID 17 (V): CA 67.635 67.635 66.187 1.448 RESID 17 (V): CB 31.503 31.503 31.450 0.053 RESID 17 (V): H 8.193 8.193 8.224 -0.031 RESID 18 (D): N 123.142 123.142 121.888 1.254 RESID 18 (D): HA 4.393 4.393 4.366 0.027 RESID 18 (D): CA 57.549 57.549 57.259 0.290 RESID 18 (D): CB 39.822 39.822 40.924 -1.102 RESID 18 (D): H 9.093 9.093 8.281 0.812 RESID 19 (Y): N 122.100 122.100 118.947 3.153 RESID 19 (Y): HA 4.389 4.389 4.376 0.013 RESID 19 (Y): CA 60.794 60.794 60.245 0.549 RESID 19 (Y): CB 37.987 37.987 38.099 -0.112 RESID 19 (Y): H 8.142 8.142 8.099 0.043 RESID 20 (M): N 119.265 119.265 116.173 3.092 RESID 20 (M): HA 3.987 3.987 3.811 0.176 RESID 20 (M): CA 56.147 56.147 56.809 -0.661 RESID 20 (M): CB 28.818 28.818 32.289 -3.471 RESID 20 (M): H 8.421 8.421 7.504 0.917 RESID 21 (A): N 124.076 124.076 122.697 1.379 RESID 21 (A): HA 4.095 4.095 4.238 -0.143 RESID 21 (A): CA 55.540 55.540 54.855 0.686 RESID 21 (A): CB 17.316 17.316 18.311 -0.995 RESID 21 (A): H 8.107 8.107 7.902 0.205 RESID 22 (T): N 111.538 111.538 112.044 -0.506 RESID 22 (T): HA 4.236 4.236 4.089 0.147 RESID 22 (T): CA 64.631 64.631 64.789 -0.158 RESID 22 (T): CB 69.311 69.311 68.567 0.744 RESID 22 (T): H 7.590 7.590 7.846 -0.256 RESID 23 (Q): N 118.055 118.055 118.115 -0.060 RESID 23 (Q): HA 4.361 4.361 4.386 -0.025 RESID 23 (Q): CA 53.733 53.733 55.770 -2.037 RESID 23 (Q): CB 28.847 28.847 29.051 -0.204 RESID 23 (Q): H 7.219 7.219 7.833 -0.614 RESID 24 (G): N 106.367 106.367 107.497 -1.130 RESID 24 (G): CA 45.484 45.484 45.065 0.419 RESID 24 (G): H 7.641 7.641 7.832 -0.191 RESID 25 (V): N 120.869 120.869 121.370 -0.501 RESID 25 (V): HA 4.262 4.262 4.350 -0.088 RESID 25 (V): CA 60.880 60.880 60.583 0.297 RESID 25 (V): CB 33.830 33.830 32.888 0.942 RESID 25 (V): H 7.664 7.664 8.136 -0.472 RESID 26 (I): N 128.372 128.372 127.880 0.492 RESID 26 (I): HA 3.923 3.923 4.122 -0.199 RESID 26 (I): CA 59.995 59.995 60.426 -0.431 RESID 26 (I): CB 36.936 36.936 37.583 -0.647 RESID 26 (I): H 9.003 9.003 8.479 0.524 RESID 27 (L): N 130.068 130.068 125.876 4.192 RESID 27 (L): HA 5.214 5.214 4.749 0.465 RESID 27 (L): CA 53.023 53.023 53.918 -0.895 RESID 27 (L): CB 44.804 44.804 44.414 0.390 RESID 27 (L): H 8.291 8.291 8.323 -0.032 RESID 28 (T): N 111.171 111.171 115.486 -4.315 RESID 28 (T): HA 4.763 4.763 4.534 0.229 RESID 28 (T): CA 60.132 60.132 61.426 -1.294 RESID 28 (T): CB 71.760 71.760 70.450 1.310 RESID 28 (T): H 8.948 8.948 8.201 0.747 RESID 29 (I): N 121.390 121.390 121.748 -0.358 RESID 29 (I): HA 5.310 5.310 4.434 0.876 RESID 29 (I): CA 59.908 59.908 60.296 -0.388 RESID 29 (I): CB 40.768 40.768 39.587 1.181 RESID 29 (I): H 8.713 8.713 8.420 0.293 RESID 30 (Q): N 127.776 127.776 124.212 3.564 RESID 30 (Q): HA 4.772 4.772 4.571 0.201 RESID 30 (Q): CA 54.629 54.629 55.283 -0.654 RESID 30 (Q): CB 31.309 31.309 29.729 1.580 RESID 30 (Q): H 9.518 9.518 8.529 0.989 RESID 31 (Q): N 125.893 125.893 123.527 2.366 RESID 31 (Q): HA 5.263 5.263 4.530 0.733 RESID 31 (Q): CA 55.010 55.010 55.543 -0.533 RESID 31 (Q): CB 30.396 30.396 29.007 1.389 RESID 31 (Q): H 9.029 9.029 8.701 0.328 RESID 32 (H): N 121.451 121.451 124.129 -2.678 RESID 32 (H): HA 4.966 4.966 4.375 0.591 RESID 32 (H): CA 54.514 54.514 56.776 -2.262 RESID 32 (H): CB 30.661 30.661 30.528 0.133 RESID 32 (H): H 8.912 8.912 8.714 0.198 RESID 33 (N): N 121.954 121.954 122.051 -0.097 RESID 33 (N): HA 5.200 5.200 4.901 0.299 RESID 33 (N): CA 53.106 53.106 53.473 -0.367 RESID 33 (N): CB 40.448 40.448 39.962 0.485 RESID 33 (N): H 8.940 8.940 8.571 0.369 RESID 34 (Q): N 123.175 123.175 122.802 0.373 RESID 34 (Q): HA 4.619 4.619 4.402 0.217 RESID 34 (Q): CA 55.582 55.582 56.178 -0.597 RESID 34 (Q): CB 32.175 32.175 30.252 1.923 RESID 34 (Q): H 8.648 8.648 8.502 0.146 RESID 35 (S): N 118.568 118.568 121.343 -2.775 RESID 35 (S): HA 4.784 4.784 4.373 0.411 RESID 35 (S): CA 57.693 57.693 59.128 -1.435 RESID 35 (S): CB 64.218 64.218 63.099 1.119 RESID 35 (S): H 8.744 8.744 8.808 -0.064 RESID 36 (D): N 127.988 127.988 126.655 1.333 RESID 36 (D): HA 4.987 4.987 4.787 0.200 RESID 36 (D): CA 54.132 54.132 54.071 0.061 RESID 36 (D): CB 41.904 41.904 41.669 0.235 RESID 36 (D): H 8.909 8.909 8.216 0.693 RESID 37 (V): N 122.751 122.751 122.809 -0.058 RESID 37 (V): HA 4.977 4.977 4.422 0.555 RESID 37 (V): CA 61.821 61.821 61.763 0.058 RESID 37 (V): CB 33.099 33.099 31.848 1.251 RESID 37 (V): H 8.691 8.691 8.521 0.170 RESID 38 (W): N 128.913 128.913 127.663 1.250 RESID 38 (W): HA 5.082 5.082 5.048 0.034 RESID 38 (W): CA 56.773 56.773 55.695 1.078 RESID 38 (W): CB 32.208 32.208 29.516 2.692 RESID 38 (W): H 9.644 9.644 7.780 1.864 RESID 39 (L): N 122.523 122.523 121.548 0.975 RESID 39 (L): HA 4.851 4.851 4.673 0.178 RESID 39 (L): CA 53.407 53.407 55.089 -1.682 RESID 39 (L): CB 46.898 46.898 44.585 2.313 RESID 39 (L): H 9.378 9.378 8.351 1.027 RESID 40 (A): N 129.759 129.759 125.604 4.155 RESID 40 (A): HA 4.578 4.578 4.432 0.146 RESID 40 (A): CA 54.291 54.291 52.716 1.575 RESID 40 (A): CB 19.036 19.036 19.148 -0.112 RESID 40 (A): H 8.806 8.806 8.438 0.368 RESID 41 (D): N 115.611 115.611 119.804 -4.193 RESID 41 (D): HA 4.825 4.825 4.651 0.174 RESID 41 (D): CA 52.017 52.017 53.237 -1.220 RESID 41 (D): CB 38.617 38.617 39.657 -1.040 RESID 41 (D): H 7.774 7.774 8.388 -0.614 RESID 42 (E): N 123.031 123.031 123.622 -0.591 RESID 42 (E): HA 3.634 3.634 3.893 -0.259 RESID 42 (E): CA 59.689 59.689 59.505 0.184 RESID 42 (E): CB 28.633 28.633 29.658 -1.025 RESID 42 (E): H 8.508 8.508 8.154 0.354 RESID 43 (S): N 116.358 116.358 112.749 3.609 RESID 43 (S): HA 4.373 4.373 4.163 0.210 RESID 43 (S): CA 61.171 61.171 61.243 -0.072 RESID 43 (S): CB 62.526 62.526 63.039 -0.513 RESID 43 (S): H 8.325 8.325 7.998 0.327 RESID 44 (Q): N 118.846 118.846 119.116 -0.270 RESID 44 (Q): HA 4.662 4.662 4.414 0.248 RESID 44 (Q): CA 54.473 54.473 56.418 -1.945 RESID 44 (Q): CB 28.135 28.135 28.505 -0.370 RESID 44 (Q): H 7.741 7.741 7.851 -0.110 RESID 45 (A): N 122.785 122.785 123.262 -0.477 RESID 45 (A): HA 3.550 3.550 3.969 -0.419 RESID 45 (A): CA 56.963 56.963 55.217 1.746 RESID 45 (A): CB 18.797 18.797 18.106 0.691 RESID 45 (A): H 7.567 7.567 7.877 -0.310 RESID 46 (E): N 116.794 116.794 118.160 -1.366 RESID 46 (E): HA 4.032 4.032 3.953 0.079 RESID 46 (E): CA 59.820 59.820 59.564 0.256 RESID 46 (E): CB 28.688 28.688 29.126 -0.438 RESID 46 (E): H 8.686 8.686 7.954 0.732 RESID 47 (R): N 122.101 122.101 120.513 1.588 RESID 47 (R): HA 4.245 4.245 4.043 0.202 RESID 47 (R): CA 58.813 58.813 59.072 -0.259 RESID 47 (R): CB 30.066 30.066 30.025 0.041 RESID 47 (R): H 8.042 8.042 8.071 -0.029 RESID 48 (V): N 118.395 118.395 116.767 1.628 RESID 48 (V): HA 3.650 3.650 3.684 -0.034 RESID 48 (V): CA 66.962 66.962 65.434 1.528 RESID 48 (V): CB 31.254 31.254 30.416 0.838 RESID 48 (V): H 8.466 8.466 8.098 0.368 RESID 49 (R): N 119.126 119.126 120.984 -1.858 RESID 49 (R): HA 3.871 3.871 3.919 -0.048 RESID 49 (R): CA 60.756 60.756 59.863 0.893 RESID 49 (R): CB 29.559 29.559 29.854 -0.295 RESID 49 (R): H 8.604 8.604 7.946 0.658 RESID 50 (A): N 123.287 123.287 121.858 1.429 RESID 50 (A): HA 4.274 4.274 4.062 0.212 RESID 50 (A): CA 55.122 55.122 55.209 -0.087 RESID 50 (A): CB 18.008 18.008 18.022 -0.014 RESID 50 (A): H 8.081 8.081 8.028 0.053 RESID 51 (E): N 118.576 118.576 118.513 0.063 RESID 51 (E): HA 4.449 4.449 3.976 0.473 RESID 51 (E): CA 58.341 58.341 58.705 -0.364 RESID 51 (E): CB 30.118 30.118 29.065 1.053 RESID 51 (E): H 8.386 8.386 7.940 0.446 RESID 52 (L): N 122.397 122.397 120.567 1.830 RESID 52 (L): HA 3.938 3.938 4.010 -0.072 RESID 52 (L): CA 57.745 57.745 58.143 -0.398 RESID 52 (L): CB 41.243 41.243 41.727 -0.485 RESID 52 (L): H 8.976 8.976 8.428 0.548 RESID 53 (A): N 119.025 119.025 120.719 -1.694 RESID 53 (A): HA 4.054 4.054 3.963 0.091 RESID 53 (A): CA 55.094 55.094 55.144 -0.050 RESID 53 (A): CB 17.597 17.597 18.116 -0.518 RESID 53 (A): H 7.418 7.418 8.116 -0.698 RESID 54 (R): N 116.311 116.311 117.421 -1.110 RESID 54 (R): HA 4.136 4.136 4.371 -0.235 RESID 54 (R): CA 58.686 58.686 58.205 0.481 RESID 54 (R): CB 30.440 30.440 30.365 0.075 RESID 54 (R): H 7.316 7.316 7.751 -0.435 RESID 55 (F): N 122.048 122.048 120.367 1.681 RESID 55 (F): HA 4.033 4.033 4.463 -0.430 RESID 55 (F): CA 60.786 60.786 59.949 0.837 RESID 55 (F): CB 40.056 40.056 39.713 0.343 RESID 55 (F): H 8.729 8.729 7.956 0.773 RESID 56 (L): N 116.538 116.538 120.666 -4.128 RESID 56 (L): HA 4.043 4.043 3.983 0.060 RESID 56 (L): CA 55.717 55.717 57.577 -1.860 RESID 56 (L): CB 42.035 42.035 41.959 0.076 RESID 56 (L): H 8.133 8.133 8.761 -0.628 RESID 57 (E): N 118.454 118.454 117.257 1.197 RESID 57 (E): HA 4.104 4.104 4.174 -0.070 RESID 57 (E): CA 57.554 57.554 56.928 0.626 RESID 57 (E): CB 30.026 30.026 29.691 0.335 RESID 57 (E): H 7.479 7.479 7.931 -0.452 RESID 58 (N): N 116.134 116.134 119.465 -3.331 RESID 58 (N): HA 4.906 4.906 5.024 -0.118 RESID 58 (N): CA 51.164 51.164 50.212 0.952 RESID 58 (N): CB 38.811 38.811 38.260 0.552 RESID 58 (N): H 7.722 7.722 7.569 0.153 RESID 59 (P): HA 4.090 4.090 4.331 -0.241 RESID 59 (P): CA 63.883 63.883 63.302 0.581 RESID 59 (P): CB 31.856 31.856 30.814 1.042 RESID 60 (A): N 123.290 123.290 127.406 -4.116 RESID 60 (A): HA 4.196 4.196 4.288 -0.092 RESID 60 (A): CA 52.877 52.877 52.810 0.067 RESID 60 (A): CB 18.898 18.898 20.139 -1.241 RESID 60 (A): H 7.995 7.995 7.983 0.012 RESID 61 (D): N 118.409 118.409 119.703 -1.294 RESID 61 (D): HA 4.575 4.575 4.608 -0.033 RESID 61 (D): CA 54.274 54.274 55.549 -1.275 RESID 61 (D): CB 40.887 40.887 41.584 -0.697 RESID 61 (D): H 7.985 7.985 8.054 -0.069 RESID 62 (L): N 121.754 121.754 117.741 4.013 RESID 62 (L): HA 4.170 4.170 4.220 -0.050 RESID 62 (L): CA 55.673 55.673 56.794 -1.121 RESID 62 (L): CB 41.992 41.992 41.130 0.862 RESID 62 (L): H 7.921 7.921 8.070 -0.149 N HA C CA CB H RESID 3 (M): 4.211 -1.043 ----- -0.319 -1.896 0.194 RESID 4 (I): 3.829 -0.151 ----- -2.353 0.050 0.380 RESID 5 (T): -1.544 0.004 ----- -1.341 29.879 -0.282 RESID 6 (S): -0.216 0.835 ----- -0.624 0.584 -0.222 RESID 7 (F): -1.645 0.236 ----- 0.234 3.190 0.666 RESID 8 (A): ----- 0.086 ----- 1.543 -0.230 ----- RESID 9 (N): -0.799 0.195 ----- -2.096 -1.153 0.328 RESID 10 (P): ----- -0.136 ----- -0.633 0.156 ----- RESID 11 (R): -0.827 0.104 ----- -0.011 0.439 -0.560 RESID 12 (V): 4.422 -0.013 ----- -0.513 0.802 -0.714 RESID 13 (A): -2.465 -1.002 ----- -1.004 0.739 -1.016 RESID 14 (Q): -4.144 -0.345 ----- -0.536 0.233 -0.649 RESID 15 (A): -0.585 0.312 ----- -0.106 -0.420 -0.143 RESID 16 (F): 2.192 -0.802 ----- -1.392 -0.594 -0.368 RESID 17 (V): 5.262 -0.376 ----- 1.448 0.053 -0.031 RESID 18 (D): 1.254 0.027 ----- 0.290 -1.102 0.812 RESID 19 (Y): 3.153 0.013 ----- 0.549 -0.112 0.043 RESID 20 (M): 3.092 0.176 ----- -0.661 -3.471 0.917 RESID 21 (A): 1.379 -0.143 ----- 0.686 -0.995 0.205 RESID 22 (T): -0.506 0.147 ----- -0.158 0.744 -0.256 RESID 23 (Q): -0.060 -0.025 ----- -2.037 -0.204 -0.614 RESID 24 (G): -1.130 ----- ----- 0.419 ----- -0.191 RESID 25 (V): -0.501 -0.088 ----- 0.297 0.942 -0.472 RESID 26 (I): 0.492 -0.199 ----- -0.431 -0.647 0.524 RESID 27 (L): 4.192 0.465 ----- -0.895 0.390 -0.032 RESID 28 (T): -4.315 0.229 ----- -1.294 1.310 0.747 RESID 29 (I): -0.358 0.876 ----- -0.388 1.181 0.293 RESID 30 (Q): 3.564 0.201 ----- -0.654 1.580 0.989 RESID 31 (Q): 2.366 0.733 ----- -0.533 1.389 0.328 RESID 32 (H): -2.678 0.591 ----- -2.262 0.133 0.198 RESID 33 (N): -0.097 0.299 ----- -0.367 0.485 0.369 RESID 34 (Q): 0.373 0.217 ----- -0.597 1.923 0.146 RESID 35 (S): -2.775 0.411 ----- -1.435 1.119 -0.064 RESID 36 (D): 1.333 0.200 ----- 0.061 0.235 0.693 RESID 37 (V): -0.058 0.555 ----- 0.058 1.251 0.170 RESID 38 (W): 1.250 0.034 ----- 1.078 2.692 1.864 RESID 39 (L): 0.975 0.178 ----- -1.682 2.313 1.027 RESID 40 (A): 4.155 0.146 ----- 1.575 -0.112 0.368 RESID 41 (D): -4.193 0.174 ----- -1.220 -1.040 -0.614 RESID 42 (E): -0.591 -0.259 ----- 0.184 -1.025 0.354 RESID 43 (S): 3.609 0.210 ----- -0.072 -0.513 0.327 RESID 44 (Q): -0.270 0.248 ----- -1.945 -0.370 -0.110 RESID 45 (A): -0.477 -0.419 ----- 1.746 0.691 -0.310 RESID 46 (E): -1.366 0.079 ----- 0.256 -0.438 0.732 RESID 47 (R): 1.588 0.202 ----- -0.259 0.041 -0.029 RESID 48 (V): 1.628 -0.034 ----- 1.528 0.838 0.368 RESID 49 (R): -1.858 -0.048 ----- 0.893 -0.295 0.658 RESID 50 (A): 1.429 0.212 ----- -0.087 -0.014 0.053 RESID 51 (E): 0.063 0.473 ----- -0.364 1.053 0.446 RESID 52 (L): 1.830 -0.072 ----- -0.398 -0.485 0.548 RESID 53 (A): -1.694 0.091 ----- -0.050 -0.518 -0.698 RESID 54 (R): -1.110 -0.235 ----- 0.481 0.075 -0.435 RESID 55 (F): 1.681 -0.430 ----- 0.837 0.343 0.773 RESID 56 (L): -4.128 0.060 ----- -1.860 0.076 -0.628 RESID 57 (E): 1.197 -0.070 ----- 0.626 0.335 -0.452 RESID 58 (N): -3.331 -0.118 ----- 0.952 0.552 0.153 RESID 59 (P): ----- -0.241 ----- 0.581 1.042 ----- RESID 60 (A): -4.116 -0.092 ----- 0.067 -1.241 0.012 RESID 61 (D): -1.294 -0.033 ----- -1.275 -0.697 -0.069 RESID 62 (L): 4.013 -0.050 ----- -1.121 0.862 -0.149 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 58 Average Difference: -0.236 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 62 Average Difference: -0.053 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 61 Average Difference: 0.287 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 4.030 ppm Count: 60 Average Difference: -0.758 +/- 3.992 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 58 Average Difference: -0.125 +/- 0.541 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.352 -1.479 RESID 2 (L): HA 4.840 4.840 4.760 0.080 RESID 2 (L): CA 53.699 53.699 54.764 -1.065 RESID 2 (L): CB 46.543 46.543 43.539 3.004 RESID 2 (L): H 8.977 8.977 8.406 0.571 RESID 3 (M): N 128.873 128.873 124.285 4.588 RESID 3 (M): HA 3.402 3.402 4.388 -0.986 RESID 3 (M): CA 55.648 55.648 55.749 -0.101 RESID 3 (M): CB 31.068 31.068 32.746 -1.678 RESID 3 (M): H 8.669 8.669 8.506 0.163 RESID 4 (I): N 127.600 127.600 123.811 3.789 RESID 4 (I): HA 3.923 3.923 4.019 -0.096 RESID 4 (I): CA 59.664 59.664 61.824 -2.160 RESID 4 (I): CB 37.874 37.874 37.820 0.054 RESID 4 (I): H 8.843 8.843 8.426 0.417 RESID 5 (T): N 109.859 109.859 110.590 -0.731 RESID 5 (T): HA 4.232 4.232 4.229 0.003 RESID 5 (T): CA 60.044 60.044 61.383 -1.339 RESID 5 (T): CB 98.915 98.915 69.041 29.874 RESID 5 (T): H 7.255 7.255 7.529 -0.274 RESID 6 (S): N 116.037 116.037 116.278 -0.241 RESID 6 (S): HA 5.353 5.353 4.458 0.895 RESID 6 (S): CA 56.774 56.774 57.522 -0.748 RESID 6 (S): CB 64.813 64.813 64.124 0.689 RESID 6 (S): H 7.717 7.717 7.949 -0.232 RESID 7 (F): N 121.810 121.810 123.491 -1.681 RESID 7 (F): HA 4.911 4.911 4.703 0.208 RESID 7 (F): CA 56.763 56.763 56.562 0.201 RESID 7 (F): CB 43.423 43.423 40.386 3.037 RESID 7 (F): H 8.928 8.928 8.234 0.694 RESID 8 (A): HA 4.595 4.595 4.506 0.089 RESID 8 (A): CA 53.578 53.578 51.934 1.644 RESID 8 (A): CB 19.050 19.050 19.325 -0.275 RESID 9 (N): N 116.543 116.543 117.779 -1.236 RESID 9 (N): HA 5.250 5.250 5.021 0.229 RESID 9 (N): CA 49.672 49.672 51.547 -1.875 RESID 9 (N): CB 39.758 39.758 40.872 -1.114 RESID 9 (N): H 8.133 8.133 8.048 0.085 RESID 10 (P): HA 4.338 4.338 4.463 -0.125 RESID 10 (P): CA 64.578 64.578 65.049 -0.471 RESID 10 (P): CB 32.355 32.355 32.268 0.087 RESID 11 (R): N 118.730 118.730 119.454 -0.724 RESID 11 (R): HA 4.154 4.154 3.998 0.156 RESID 11 (R): CA 58.851 58.851 59.674 -0.823 RESID 11 (R): CB 29.603 29.603 29.063 0.540 RESID 11 (R): H 8.091 8.091 8.627 -0.536 RESID 12 (V): N 122.396 122.396 119.174 3.222 RESID 12 (V): HA 3.635 3.635 3.636 -0.001 RESID 12 (V): CA 65.532 65.532 65.684 -0.152 RESID 12 (V): CB 31.762 31.762 30.980 0.782 RESID 12 (V): H 7.235 7.235 7.865 -0.630 RESID 13 (A): N 119.674 119.674 121.588 -1.914 RESID 13 (A): HA 3.124 3.124 4.151 -1.027 RESID 13 (A): CA 54.715 54.715 55.644 -0.929 RESID 13 (A): CB 18.757 18.757 18.066 0.691 RESID 13 (A): H 6.857 6.857 7.706 -0.849 RESID 14 (Q): N 115.202 115.202 119.411 -4.209 RESID 14 (Q): HA 3.683 3.683 4.034 -0.351 RESID 14 (Q): CA 57.788 57.788 58.333 -0.545 RESID 14 (Q): CB 28.407 28.407 28.253 0.154 RESID 14 (Q): H 7.800 7.800 8.335 -0.535 RESID 15 (A): N 121.416 121.416 121.986 -0.570 RESID 15 (A): HA 4.297 4.297 3.996 0.301 RESID 15 (A): CA 54.990 54.990 55.079 -0.089 RESID 15 (A): CB 17.736 17.736 18.168 -0.432 RESID 15 (A): H 7.882 7.882 8.303 -0.421 RESID 16 (F): N 120.765 120.765 118.761 2.004 RESID 16 (F): HA 3.612 3.612 4.435 -0.823 RESID 16 (F): CA 61.141 61.141 62.461 -1.320 RESID 16 (F): CB 38.658 38.658 39.301 -0.643 RESID 16 (F): H 8.150 8.150 8.474 -0.324 RESID 17 (V): N 120.622 120.622 115.153 5.469 RESID 17 (V): HA 3.211 3.211 3.615 -0.404 RESID 17 (V): CA 67.635 67.635 65.711 1.924 RESID 17 (V): CB 31.503 31.503 31.312 0.191 RESID 17 (V): H 8.193 8.193 8.209 -0.016 RESID 18 (D): N 123.142 123.142 122.686 0.456 RESID 18 (D): HA 4.393 4.393 4.406 -0.013 RESID 18 (D): CA 57.549 57.549 57.111 0.438 RESID 18 (D): CB 39.822 39.822 40.943 -1.121 RESID 18 (D): H 9.093 9.093 8.254 0.839 RESID 19 (Y): N 122.100 122.100 119.164 2.936 RESID 19 (Y): HA 4.389 4.389 4.380 0.009 RESID 19 (Y): CA 60.794 60.794 60.268 0.526 RESID 19 (Y): CB 37.987 37.987 38.186 -0.199 RESID 19 (Y): H 8.142 8.142 8.126 0.016 RESID 20 (M): N 119.265 119.265 116.384 2.881 RESID 20 (M): HA 3.987 3.987 3.764 0.223 RESID 20 (M): CA 56.147 56.147 56.622 -0.475 RESID 20 (M): CB 28.818 28.818 32.541 -3.724 RESID 20 (M): H 8.421 8.421 7.762 0.659 RESID 21 (A): N 124.076 124.076 122.023 2.053 RESID 21 (A): HA 4.095 4.095 4.265 -0.170 RESID 21 (A): CA 55.540 55.540 54.861 0.679 RESID 21 (A): CB 17.316 17.316 18.288 -0.972 RESID 21 (A): H 8.107 8.107 7.916 0.191 RESID 22 (T): N 111.538 111.538 112.693 -1.155 RESID 22 (T): HA 4.236 4.236 4.147 0.089 RESID 22 (T): CA 64.631 64.631 64.433 0.197 RESID 22 (T): CB 69.311 69.311 68.843 0.468 RESID 22 (T): H 7.590 7.590 7.854 -0.264 RESID 23 (Q): N 118.055 118.055 118.524 -0.469 RESID 23 (Q): HA 4.361 4.361 4.360 0.001 RESID 23 (Q): CA 53.733 53.733 55.763 -2.030 RESID 23 (Q): CB 28.847 28.847 29.263 -0.416 RESID 23 (Q): H 7.219 7.219 7.422 -0.203 RESID 24 (G): N 106.367 106.367 107.498 -1.131 RESID 24 (G): CA 45.484 45.484 45.121 0.363 RESID 24 (G): H 7.641 7.641 7.733 -0.092 RESID 25 (V): N 120.869 120.869 121.656 -0.787 RESID 25 (V): HA 4.262 4.262 4.273 -0.011 RESID 25 (V): CA 60.880 60.880 61.249 -0.369 RESID 25 (V): CB 33.830 33.830 32.674 1.156 RESID 25 (V): H 7.664 7.664 7.870 -0.206 RESID 26 (I): N 128.372 128.372 128.270 0.102 RESID 26 (I): HA 3.923 3.923 4.140 -0.217 RESID 26 (I): CA 59.995 59.995 60.227 -0.232 RESID 26 (I): CB 36.936 36.936 37.554 -0.619 RESID 26 (I): H 9.003 9.003 8.468 0.535 RESID 27 (L): N 130.068 130.068 126.263 3.805 RESID 27 (L): HA 5.214 5.214 4.751 0.463 RESID 27 (L): CA 53.023 53.023 53.489 -0.466 RESID 27 (L): CB 44.804 44.804 44.569 0.235 RESID 27 (L): H 8.291 8.291 8.371 -0.080 RESID 28 (T): N 111.171 111.171 115.574 -4.403 RESID 28 (T): HA 4.763 4.763 4.541 0.222 RESID 28 (T): CA 60.132 60.132 61.410 -1.278 RESID 28 (T): CB 71.760 71.760 70.505 1.255 RESID 28 (T): H 8.948 8.948 8.227 0.721 RESID 29 (I): N 121.390 121.390 121.692 -0.302 RESID 29 (I): HA 5.310 5.310 4.433 0.877 RESID 29 (I): CA 59.908 59.908 60.267 -0.359 RESID 29 (I): CB 40.768 40.768 39.671 1.097 RESID 29 (I): H 8.713 8.713 8.419 0.294 RESID 30 (Q): N 127.776 127.776 123.916 3.860 RESID 30 (Q): HA 4.772 4.772 4.562 0.210 RESID 30 (Q): CA 54.629 54.629 55.240 -0.611 RESID 30 (Q): CB 31.309 31.309 29.922 1.387 RESID 30 (Q): H 9.518 9.518 8.534 0.984 RESID 31 (Q): N 125.893 125.893 122.806 3.087 RESID 31 (Q): HA 5.263 5.263 4.458 0.805 RESID 31 (Q): CA 55.010 55.010 55.694 -0.684 RESID 31 (Q): CB 30.396 30.396 29.112 1.284 RESID 31 (Q): H 9.029 9.029 8.623 0.406 RESID 32 (H): N 121.451 121.451 124.485 -3.034 RESID 32 (H): HA 4.966 4.966 4.368 0.598 RESID 32 (H): CA 54.514 54.514 56.289 -1.775 RESID 32 (H): CB 30.661 30.661 30.714 -0.053 RESID 32 (H): H 8.912 8.912 8.697 0.215 RESID 33 (N): N 121.954 121.954 118.951 3.003 RESID 33 (N): HA 5.200 5.200 4.830 0.370 RESID 33 (N): CA 53.106 53.106 52.726 0.380 RESID 33 (N): CB 40.448 40.448 40.326 0.122 RESID 33 (N): H 8.940 8.940 8.822 0.117 RESID 34 (Q): N 123.175 123.175 121.504 1.671 RESID 34 (Q): HA 4.619 4.619 4.948 -0.329 RESID 34 (Q): CA 55.582 55.582 54.842 0.740 RESID 34 (Q): CB 32.175 32.175 31.919 0.256 RESID 34 (Q): H 8.648 8.648 8.797 -0.149 RESID 35 (S): N 118.568 118.568 116.713 1.855 RESID 35 (S): HA 4.784 4.784 4.724 0.060 RESID 35 (S): CA 57.693 57.693 57.942 -0.249 RESID 35 (S): CB 64.218 64.218 64.175 0.043 RESID 35 (S): H 8.744 8.744 8.299 0.445 RESID 36 (D): N 127.988 127.988 125.591 2.397 RESID 36 (D): HA 4.987 4.987 4.937 0.050 RESID 36 (D): CA 54.132 54.132 53.918 0.214 RESID 36 (D): CB 41.904 41.904 41.945 -0.041 RESID 36 (D): H 8.909 8.909 8.611 0.298 RESID 37 (V): N 122.751 122.751 122.166 0.585 RESID 37 (V): HA 4.977 4.977 4.435 0.542 RESID 37 (V): CA 61.821 61.821 61.790 0.031 RESID 37 (V): CB 33.099 33.099 32.338 0.761 RESID 37 (V): H 8.691 8.691 8.473 0.218 RESID 38 (W): N 128.913 128.913 127.629 1.284 RESID 38 (W): HA 5.082 5.082 5.047 0.035 RESID 38 (W): CA 56.773 56.773 55.633 1.140 RESID 38 (W): CB 32.208 32.208 29.630 2.578 RESID 38 (W): H 9.644 9.644 7.840 1.804 RESID 39 (L): N 122.523 122.523 121.601 0.922 RESID 39 (L): HA 4.851 4.851 4.666 0.185 RESID 39 (L): CA 53.407 53.407 55.104 -1.697 RESID 39 (L): CB 46.898 46.898 44.575 2.323 RESID 39 (L): H 9.378 9.378 8.352 1.026 RESID 40 (A): N 129.759 129.759 125.585 4.174 RESID 40 (A): HA 4.578 4.578 4.430 0.148 RESID 40 (A): CA 54.291 54.291 52.629 1.662 RESID 40 (A): CB 19.036 19.036 19.185 -0.149 RESID 40 (A): H 8.806 8.806 8.443 0.363 RESID 41 (D): N 115.611 115.611 119.631 -4.020 RESID 41 (D): HA 4.825 4.825 4.639 0.186 RESID 41 (D): CA 52.017 52.017 53.440 -1.423 RESID 41 (D): CB 38.617 38.617 39.829 -1.212 RESID 41 (D): H 7.774 7.774 8.384 -0.610 RESID 42 (E): N 123.031 123.031 124.694 -1.663 RESID 42 (E): HA 3.634 3.634 3.952 -0.318 RESID 42 (E): CA 59.689 59.689 59.475 0.214 RESID 42 (E): CB 28.633 28.633 29.613 -0.980 RESID 42 (E): H 8.508 8.508 8.392 0.116 RESID 43 (S): N 116.358 116.358 114.891 1.467 RESID 43 (S): HA 4.373 4.373 4.151 0.222 RESID 43 (S): CA 61.171 61.171 60.934 0.237 RESID 43 (S): CB 62.526 62.526 63.007 -0.481 RESID 43 (S): H 8.325 8.325 8.011 0.314 RESID 44 (Q): N 118.846 118.846 118.935 -0.089 RESID 44 (Q): HA 4.662 4.662 4.417 0.245 RESID 44 (Q): CA 54.473 54.473 56.223 -1.750 RESID 44 (Q): CB 28.135 28.135 28.246 -0.111 RESID 44 (Q): H 7.741 7.741 7.985 -0.244 RESID 45 (A): N 122.785 122.785 122.488 0.297 RESID 45 (A): HA 3.550 3.550 4.010 -0.460 RESID 45 (A): CA 56.963 56.963 55.280 1.683 RESID 45 (A): CB 18.797 18.797 18.355 0.442 RESID 45 (A): H 7.567 7.567 7.884 -0.317 RESID 46 (E): N 116.794 116.794 117.904 -1.110 RESID 46 (E): HA 4.032 4.032 4.049 -0.017 RESID 46 (E): CA 59.820 59.820 59.421 0.399 RESID 46 (E): CB 28.688 28.688 29.439 -0.751 RESID 46 (E): H 8.686 8.686 8.073 0.613 RESID 47 (R): N 122.101 122.101 120.577 1.524 RESID 47 (R): HA 4.245 4.245 4.072 0.173 RESID 47 (R): CA 58.813 58.813 58.897 -0.084 RESID 47 (R): CB 30.066 30.066 29.503 0.563 RESID 47 (R): H 8.042 8.042 8.133 -0.091 RESID 48 (V): N 118.395 118.395 117.140 1.255 RESID 48 (V): HA 3.650 3.650 3.801 -0.151 RESID 48 (V): CA 66.962 66.962 66.153 0.809 RESID 48 (V): CB 31.254 31.254 31.489 -0.235 RESID 48 (V): H 8.466 8.466 8.413 0.053 RESID 49 (R): N 119.126 119.126 120.625 -1.499 RESID 49 (R): HA 3.871 3.871 3.932 -0.061 RESID 49 (R): CA 60.756 60.756 59.860 0.896 RESID 49 (R): CB 29.559 29.559 29.922 -0.363 RESID 49 (R): H 8.604 8.604 7.680 0.924 RESID 50 (A): N 123.287 123.287 122.005 1.282 RESID 50 (A): HA 4.274 4.274 4.141 0.133 RESID 50 (A): CA 55.122 55.122 55.170 -0.048 RESID 50 (A): CB 18.008 18.008 18.106 -0.098 RESID 50 (A): H 8.081 8.081 8.068 0.013 RESID 51 (E): N 118.576 118.576 118.733 -0.157 RESID 51 (E): HA 4.449 4.449 4.011 0.438 RESID 51 (E): CA 58.341 58.341 58.725 -0.384 RESID 51 (E): CB 30.118 30.118 29.201 0.917 RESID 51 (E): H 8.386 8.386 7.779 0.607 RESID 52 (L): N 122.397 122.397 120.493 1.904 RESID 52 (L): HA 3.938 3.938 4.090 -0.152 RESID 52 (L): CA 57.745 57.745 58.153 -0.408 RESID 52 (L): CB 41.243 41.243 41.758 -0.515 RESID 52 (L): H 8.976 8.976 8.523 0.453 RESID 53 (A): N 119.025 119.025 120.755 -1.730 RESID 53 (A): HA 4.054 4.054 4.014 0.040 RESID 53 (A): CA 55.094 55.094 55.047 0.047 RESID 53 (A): CB 17.597 17.597 18.174 -0.577 RESID 53 (A): H 7.418 7.418 8.016 -0.598 RESID 54 (R): N 116.311 116.311 117.579 -1.268 RESID 54 (R): HA 4.136 4.136 4.205 -0.069 RESID 54 (R): CA 58.686 58.686 58.375 0.311 RESID 54 (R): CB 30.440 30.440 30.537 -0.097 RESID 54 (R): H 7.316 7.316 7.876 -0.560 RESID 55 (F): N 122.048 122.048 121.109 0.939 RESID 55 (F): HA 4.033 4.033 4.424 -0.391 RESID 55 (F): CA 60.786 60.786 59.683 1.103 RESID 55 (F): CB 40.056 40.056 39.812 0.244 RESID 55 (F): H 8.729 8.729 7.987 0.742 RESID 56 (L): N 116.538 116.538 120.710 -4.172 RESID 56 (L): HA 4.043 4.043 3.948 0.095 RESID 56 (L): CA 55.717 55.717 57.815 -2.098 RESID 56 (L): CB 42.035 42.035 41.921 0.114 RESID 56 (L): H 8.133 8.133 8.830 -0.697 RESID 57 (E): N 118.454 118.454 117.061 1.393 RESID 57 (E): HA 4.104 4.104 4.162 -0.058 RESID 57 (E): CA 57.554 57.554 56.839 0.715 RESID 57 (E): CB 30.026 30.026 29.673 0.353 RESID 57 (E): H 7.479 7.479 8.069 -0.590 RESID 58 (N): N 116.134 116.134 119.653 -3.519 RESID 58 (N): HA 4.906 4.906 4.994 -0.088 RESID 58 (N): CA 51.164 51.164 50.252 0.912 RESID 58 (N): CB 38.811 38.811 38.911 -0.100 RESID 58 (N): H 7.722 7.722 7.819 -0.097 RESID 59 (P): HA 4.090 4.090 4.270 -0.180 RESID 59 (P): CA 63.883 63.883 63.316 0.567 RESID 59 (P): CB 31.856 31.856 30.126 1.730 RESID 60 (A): N 123.290 123.290 127.074 -3.784 RESID 60 (A): HA 4.196 4.196 4.318 -0.122 RESID 60 (A): CA 52.877 52.877 52.839 0.038 RESID 60 (A): CB 18.898 18.898 20.427 -1.529 RESID 60 (A): H 7.995 7.995 7.994 0.001 RESID 61 (D): N 118.409 118.409 119.395 -0.986 RESID 61 (D): HA 4.575 4.575 4.568 0.007 RESID 61 (D): CA 54.274 54.274 56.081 -1.807 RESID 61 (D): CB 40.887 40.887 41.685 -0.798 RESID 61 (D): H 7.985 7.985 7.961 0.024 RESID 62 (L): N 121.754 121.754 117.902 3.852 RESID 62 (L): HA 4.170 4.170 4.230 -0.060 RESID 62 (L): CA 55.673 55.673 56.982 -1.309 RESID 62 (L): CB 41.992 41.992 41.305 0.687 RESID 62 (L): H 7.921 7.921 8.071 -0.150 N HA C CA CB H RESID 3 (M): 4.588 -0.986 ----- -0.101 -1.678 0.163 RESID 4 (I): 3.789 -0.096 ----- -2.160 0.054 0.417 RESID 5 (T): -0.731 0.003 ----- -1.339 29.874 -0.274 RESID 6 (S): -0.241 0.895 ----- -0.748 0.689 -0.232 RESID 7 (F): -1.681 0.208 ----- 0.201 3.037 0.694 RESID 8 (A): ----- 0.089 ----- 1.644 -0.275 ----- RESID 9 (N): -1.236 0.229 ----- -1.875 -1.114 0.085 RESID 10 (P): ----- -0.125 ----- -0.471 0.087 ----- RESID 11 (R): -0.724 0.156 ----- -0.823 0.540 -0.536 RESID 12 (V): 3.222 -0.001 ----- -0.152 0.782 -0.630 RESID 13 (A): -1.914 -1.027 ----- -0.929 0.691 -0.849 RESID 14 (Q): -4.209 -0.351 ----- -0.545 0.154 -0.535 RESID 15 (A): -0.570 0.301 ----- -0.089 -0.432 -0.421 RESID 16 (F): 2.004 -0.823 ----- -1.320 -0.643 -0.324 RESID 17 (V): 5.469 -0.404 ----- 1.924 0.191 -0.016 RESID 18 (D): 0.456 -0.013 ----- 0.438 -1.121 0.839 RESID 19 (Y): 2.936 0.009 ----- 0.526 -0.199 0.016 RESID 20 (M): 2.881 0.223 ----- -0.475 -3.724 0.659 RESID 21 (A): 2.053 -0.170 ----- 0.679 -0.972 0.191 RESID 22 (T): -1.155 0.089 ----- 0.197 0.468 -0.264 RESID 23 (Q): -0.469 0.001 ----- -2.030 -0.416 -0.203 RESID 24 (G): -1.131 ----- ----- 0.363 ----- -0.092 RESID 25 (V): -0.787 -0.011 ----- -0.369 1.156 -0.206 RESID 26 (I): 0.102 -0.217 ----- -0.232 -0.619 0.535 RESID 27 (L): 3.805 0.463 ----- -0.466 0.235 -0.080 RESID 28 (T): -4.403 0.222 ----- -1.278 1.255 0.721 RESID 29 (I): -0.302 0.877 ----- -0.359 1.097 0.294 RESID 30 (Q): 3.860 0.210 ----- -0.611 1.387 0.984 RESID 31 (Q): 3.087 0.805 ----- -0.684 1.284 0.406 RESID 32 (H): -3.034 0.598 ----- -1.775 -0.053 0.215 RESID 33 (N): 3.003 0.370 ----- 0.380 0.122 0.117 RESID 34 (Q): 1.671 -0.329 ----- 0.740 0.256 -0.149 RESID 35 (S): 1.855 0.060 ----- -0.249 0.043 0.445 RESID 36 (D): 2.397 0.050 ----- 0.214 -0.041 0.298 RESID 37 (V): 0.585 0.542 ----- 0.031 0.761 0.218 RESID 38 (W): 1.284 0.035 ----- 1.140 2.578 1.804 RESID 39 (L): 0.922 0.185 ----- -1.697 2.323 1.026 RESID 40 (A): 4.174 0.148 ----- 1.662 -0.149 0.363 RESID 41 (D): -4.020 0.186 ----- -1.423 -1.212 -0.610 RESID 42 (E): -1.663 -0.318 ----- 0.214 -0.980 0.116 RESID 43 (S): 1.467 0.222 ----- 0.237 -0.481 0.314 RESID 44 (Q): -0.089 0.245 ----- -1.750 -0.111 -0.244 RESID 45 (A): 0.297 -0.460 ----- 1.683 0.442 -0.317 RESID 46 (E): -1.110 -0.017 ----- 0.399 -0.751 0.613 RESID 47 (R): 1.524 0.173 ----- -0.084 0.563 -0.091 RESID 48 (V): 1.255 -0.151 ----- 0.809 -0.235 0.053 RESID 49 (R): -1.499 -0.061 ----- 0.896 -0.363 0.924 RESID 50 (A): 1.282 0.133 ----- -0.048 -0.098 0.013 RESID 51 (E): -0.157 0.438 ----- -0.384 0.917 0.607 RESID 52 (L): 1.904 -0.152 ----- -0.408 -0.515 0.453 RESID 53 (A): -1.730 0.040 ----- 0.047 -0.577 -0.598 RESID 54 (R): -1.268 -0.069 ----- 0.311 -0.097 -0.560 RESID 55 (F): 0.939 -0.391 ----- 1.103 0.244 0.742 RESID 56 (L): -4.172 0.095 ----- -2.098 0.114 -0.697 RESID 57 (E): 1.393 -0.058 ----- 0.715 0.353 -0.590 RESID 58 (N): -3.519 -0.088 ----- 0.912 -0.100 -0.097 RESID 59 (P): ----- -0.180 ----- 0.567 1.730 ----- RESID 60 (A): -3.784 -0.122 ----- 0.038 -1.529 0.001 RESID 61 (D): -0.986 0.007 ----- -1.807 -0.798 0.024 RESID 62 (L): 3.852 -0.060 ----- -1.309 0.687 -0.150 DATA CS_STAT_INFO N RMS: 2.435 ppm Count: 58 Average Difference: -0.345 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 62 Average Difference: -0.038 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 61 Average Difference: 0.214 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 4.014 ppm Count: 60 Average Difference: -0.631 +/- 3.998 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 58 Average Difference: -0.106 +/- 0.517 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.434 -1.561 RESID 2 (L): HA 4.840 4.840 4.759 0.081 RESID 2 (L): CA 53.699 53.699 54.808 -1.109 RESID 2 (L): CB 46.543 46.543 43.611 2.932 RESID 2 (L): H 8.977 8.977 8.450 0.527 RESID 3 (M): N 128.873 128.873 124.202 4.671 RESID 3 (M): HA 3.402 3.402 4.382 -0.980 RESID 3 (M): CA 55.648 55.648 55.674 -0.026 RESID 3 (M): CB 31.068 31.068 32.637 -1.569 RESID 3 (M): H 8.669 8.669 8.535 0.134 RESID 4 (I): N 127.600 127.600 124.017 3.583 RESID 4 (I): HA 3.923 3.923 4.005 -0.082 RESID 4 (I): CA 59.664 59.664 61.906 -2.242 RESID 4 (I): CB 37.874 37.874 37.784 0.090 RESID 4 (I): H 8.843 8.843 8.511 0.332 RESID 5 (T): N 109.859 109.859 111.019 -1.160 RESID 5 (T): HA 4.232 4.232 4.241 -0.009 RESID 5 (T): CA 60.044 60.044 61.395 -1.351 RESID 5 (T): CB 98.915 98.915 69.300 29.614 RESID 5 (T): H 7.255 7.255 7.547 -0.292 RESID 6 (S): N 116.037 116.037 116.536 -0.499 RESID 6 (S): HA 5.353 5.353 4.674 0.679 RESID 6 (S): CA 56.774 56.774 57.533 -0.759 RESID 6 (S): CB 64.813 64.813 64.132 0.681 RESID 6 (S): H 7.717 7.717 8.000 -0.283 RESID 7 (F): N 121.810 121.810 123.319 -1.509 RESID 7 (F): HA 4.911 4.911 4.598 0.313 RESID 7 (F): CA 56.763 56.763 56.609 0.154 RESID 7 (F): CB 43.423 43.423 40.423 3.000 RESID 7 (F): H 8.928 8.928 8.235 0.693 RESID 8 (A): HA 4.595 4.595 4.474 0.121 RESID 8 (A): CA 53.578 53.578 52.114 1.464 RESID 8 (A): CB 19.050 19.050 19.290 -0.240 RESID 9 (N): N 116.543 116.543 117.370 -0.827 RESID 9 (N): HA 5.250 5.250 4.962 0.288 RESID 9 (N): CA 49.672 49.672 51.911 -2.239 RESID 9 (N): CB 39.758 39.758 40.442 -0.684 RESID 9 (N): H 8.133 8.133 8.017 0.116 RESID 10 (P): HA 4.338 4.338 4.427 -0.089 RESID 10 (P): CA 64.578 64.578 64.954 -0.376 RESID 10 (P): CB 32.355 32.355 32.135 0.220 RESID 11 (R): N 118.730 118.730 119.154 -0.424 RESID 11 (R): HA 4.154 4.154 4.065 0.089 RESID 11 (R): CA 58.851 58.851 59.597 -0.746 RESID 11 (R): CB 29.603 29.603 29.236 0.367 RESID 11 (R): H 8.091 8.091 8.768 -0.677 RESID 12 (V): N 122.396 122.396 118.957 3.439 RESID 12 (V): HA 3.635 3.635 3.760 -0.125 RESID 12 (V): CA 65.532 65.532 65.718 -0.186 RESID 12 (V): CB 31.762 31.762 30.749 1.013 RESID 12 (V): H 7.235 7.235 7.844 -0.609 RESID 13 (A): N 119.674 119.674 122.059 -2.385 RESID 13 (A): HA 3.124 3.124 3.999 -0.875 RESID 13 (A): CA 54.715 54.715 55.653 -0.938 RESID 13 (A): CB 18.757 18.757 17.994 0.763 RESID 13 (A): H 6.857 6.857 7.808 -0.951 RESID 14 (Q): N 115.202 115.202 119.217 -4.015 RESID 14 (Q): HA 3.683 3.683 4.030 -0.347 RESID 14 (Q): CA 57.788 57.788 58.272 -0.484 RESID 14 (Q): CB 28.407 28.407 28.191 0.216 RESID 14 (Q): H 7.800 7.800 8.443 -0.643 RESID 15 (A): N 121.416 121.416 122.327 -0.911 RESID 15 (A): HA 4.297 4.297 4.026 0.271 RESID 15 (A): CA 54.990 54.990 55.070 -0.080 RESID 15 (A): CB 17.736 17.736 17.992 -0.256 RESID 15 (A): H 7.882 7.882 8.005 -0.123 RESID 16 (F): N 120.765 120.765 118.492 2.273 RESID 16 (F): HA 3.612 3.612 4.450 -0.838 RESID 16 (F): CA 61.141 61.141 62.762 -1.621 RESID 16 (F): CB 38.658 38.658 39.259 -0.601 RESID 16 (F): H 8.150 8.150 8.615 -0.465 RESID 17 (V): N 120.622 120.622 115.177 5.445 RESID 17 (V): HA 3.211 3.211 3.523 -0.312 RESID 17 (V): CA 67.635 67.635 65.659 1.976 RESID 17 (V): CB 31.503 31.503 31.292 0.211 RESID 17 (V): H 8.193 8.193 8.217 -0.024 RESID 18 (D): N 123.142 123.142 122.550 0.592 RESID 18 (D): HA 4.393 4.393 4.363 0.030 RESID 18 (D): CA 57.549 57.549 57.720 -0.171 RESID 18 (D): CB 39.822 39.822 41.108 -1.286 RESID 18 (D): H 9.093 9.093 8.188 0.905 RESID 19 (Y): N 122.100 122.100 118.376 3.724 RESID 19 (Y): HA 4.389 4.389 4.256 0.133 RESID 19 (Y): CA 60.794 60.794 60.111 0.683 RESID 19 (Y): CB 37.987 37.987 37.916 0.071 RESID 19 (Y): H 8.142 8.142 8.029 0.113 RESID 20 (M): N 119.265 119.265 118.273 0.992 RESID 20 (M): HA 3.987 3.987 3.880 0.107 RESID 20 (M): CA 56.147 56.147 56.960 -0.813 RESID 20 (M): CB 28.818 28.818 32.388 -3.570 RESID 20 (M): H 8.421 8.421 7.484 0.937 RESID 21 (A): N 124.076 124.076 120.859 3.217 RESID 21 (A): HA 4.095 4.095 4.287 -0.192 RESID 21 (A): CA 55.540 55.540 54.721 0.819 RESID 21 (A): CB 17.316 17.316 18.187 -0.871 RESID 21 (A): H 8.107 8.107 7.653 0.454 RESID 22 (T): N 111.538 111.538 112.652 -1.114 RESID 22 (T): HA 4.236 4.236 4.116 0.120 RESID 22 (T): CA 64.631 64.631 64.805 -0.174 RESID 22 (T): CB 69.311 69.311 68.818 0.493 RESID 22 (T): H 7.590 7.590 7.892 -0.302 RESID 23 (Q): N 118.055 118.055 118.537 -0.482 RESID 23 (Q): HA 4.361 4.361 4.387 -0.026 RESID 23 (Q): CA 53.733 53.733 55.620 -1.887 RESID 23 (Q): CB 28.847 28.847 28.863 -0.016 RESID 23 (Q): H 7.219 7.219 7.875 -0.656 RESID 24 (G): N 106.367 106.367 107.054 -0.687 RESID 24 (G): CA 45.484 45.484 45.150 0.334 RESID 24 (G): H 7.641 7.641 7.807 -0.166 RESID 25 (V): N 120.869 120.869 122.332 -1.463 RESID 25 (V): HA 4.262 4.262 4.320 -0.058 RESID 25 (V): CA 60.880 60.880 60.851 0.029 RESID 25 (V): CB 33.830 33.830 32.048 1.782 RESID 25 (V): H 7.664 7.664 7.835 -0.171 RESID 26 (I): N 128.372 128.372 128.312 0.060 RESID 26 (I): HA 3.923 3.923 4.125 -0.202 RESID 26 (I): CA 59.995 59.995 60.300 -0.305 RESID 26 (I): CB 36.936 36.936 37.352 -0.416 RESID 26 (I): H 9.003 9.003 8.454 0.549 RESID 27 (L): N 130.068 130.068 126.403 3.665 RESID 27 (L): HA 5.214 5.214 4.654 0.560 RESID 27 (L): CA 53.023 53.023 53.987 -0.964 RESID 27 (L): CB 44.804 44.804 44.313 0.491 RESID 27 (L): H 8.291 8.291 8.280 0.011 RESID 28 (T): N 111.171 111.171 115.656 -4.485 RESID 28 (T): HA 4.763 4.763 4.570 0.193 RESID 28 (T): CA 60.132 60.132 61.579 -1.447 RESID 28 (T): CB 71.760 71.760 70.312 1.448 RESID 28 (T): H 8.948 8.948 8.204 0.744 RESID 29 (I): N 121.390 121.390 121.993 -0.603 RESID 29 (I): HA 5.310 5.310 4.395 0.915 RESID 29 (I): CA 59.908 59.908 60.361 -0.453 RESID 29 (I): CB 40.768 40.768 39.689 1.079 RESID 29 (I): H 8.713 8.713 8.389 0.324 RESID 30 (Q): N 127.776 127.776 124.183 3.593 RESID 30 (Q): HA 4.772 4.772 4.559 0.213 RESID 30 (Q): CA 54.629 54.629 55.186 -0.557 RESID 30 (Q): CB 31.309 31.309 29.712 1.597 RESID 30 (Q): H 9.518 9.518 8.504 1.014 RESID 31 (Q): N 125.893 125.893 122.265 3.628 RESID 31 (Q): HA 5.263 5.263 4.352 0.911 RESID 31 (Q): CA 55.010 55.010 55.676 -0.666 RESID 31 (Q): CB 30.396 30.396 29.403 0.993 RESID 31 (Q): H 9.029 9.029 8.642 0.387 RESID 32 (H): N 121.451 121.451 123.907 -2.456 RESID 32 (H): HA 4.966 4.966 4.575 0.391 RESID 32 (H): CA 54.514 54.514 55.658 -1.144 RESID 32 (H): CB 30.661 30.661 30.959 -0.298 RESID 32 (H): H 8.912 8.912 8.476 0.436 RESID 33 (N): N 121.954 121.954 118.916 3.038 RESID 33 (N): HA 5.200 5.200 4.830 0.370 RESID 33 (N): CA 53.106 53.106 52.862 0.244 RESID 33 (N): CB 40.448 40.448 40.925 -0.477 RESID 33 (N): H 8.940 8.940 8.845 0.095 RESID 34 (Q): N 123.175 123.175 121.176 1.999 RESID 34 (Q): HA 4.619 4.619 4.905 -0.286 RESID 34 (Q): CA 55.582 55.582 55.180 0.402 RESID 34 (Q): CB 32.175 32.175 31.932 0.243 RESID 34 (Q): H 8.648 8.648 8.723 -0.075 RESID 35 (S): N 118.568 118.568 116.803 1.765 RESID 35 (S): HA 4.784 4.784 4.601 0.183 RESID 35 (S): CA 57.693 57.693 58.071 -0.378 RESID 35 (S): CB 64.218 64.218 64.116 0.102 RESID 35 (S): H 8.744 8.744 8.291 0.453 RESID 36 (D): N 127.988 127.988 124.618 3.370 RESID 36 (D): HA 4.987 4.987 4.791 0.196 RESID 36 (D): CA 54.132 54.132 53.924 0.208 RESID 36 (D): CB 41.904 41.904 41.734 0.170 RESID 36 (D): H 8.909 8.909 8.516 0.393 RESID 37 (V): N 122.751 122.751 123.582 -0.831 RESID 37 (V): HA 4.977 4.977 4.382 0.595 RESID 37 (V): CA 61.821 61.821 61.654 0.168 RESID 37 (V): CB 33.099 33.099 32.270 0.829 RESID 37 (V): H 8.691 8.691 8.413 0.278 RESID 38 (W): N 128.913 128.913 127.243 1.670 RESID 38 (W): HA 5.082 5.082 5.036 0.046 RESID 38 (W): CA 56.773 56.773 55.252 1.521 RESID 38 (W): CB 32.208 32.208 29.475 2.733 RESID 38 (W): H 9.644 9.644 7.770 1.874 RESID 39 (L): N 122.523 122.523 121.686 0.837 RESID 39 (L): HA 4.851 4.851 4.672 0.179 RESID 39 (L): CA 53.407 53.407 55.044 -1.637 RESID 39 (L): CB 46.898 46.898 44.586 2.312 RESID 39 (L): H 9.378 9.378 8.334 1.044 RESID 40 (A): N 129.759 129.759 125.660 4.099 RESID 40 (A): HA 4.578 4.578 4.433 0.145 RESID 40 (A): CA 54.291 54.291 52.731 1.560 RESID 40 (A): CB 19.036 19.036 19.137 -0.101 RESID 40 (A): H 8.806 8.806 8.428 0.378 RESID 41 (D): N 115.611 115.611 119.548 -3.937 RESID 41 (D): HA 4.825 4.825 4.650 0.175 RESID 41 (D): CA 52.017 52.017 53.193 -1.176 RESID 41 (D): CB 38.617 38.617 39.714 -1.097 RESID 41 (D): H 7.774 7.774 8.396 -0.622 RESID 42 (E): N 123.031 123.031 124.297 -1.266 RESID 42 (E): HA 3.634 3.634 3.982 -0.348 RESID 42 (E): CA 59.689 59.689 59.636 0.053 RESID 42 (E): CB 28.633 28.633 29.660 -1.027 RESID 42 (E): H 8.508 8.508 8.296 0.212 RESID 43 (S): N 116.358 116.358 114.767 1.591 RESID 43 (S): HA 4.373 4.373 4.157 0.216 RESID 43 (S): CA 61.171 61.171 60.649 0.522 RESID 43 (S): CB 62.526 62.526 62.976 -0.450 RESID 43 (S): H 8.325 8.325 8.462 -0.137 RESID 44 (Q): N 118.846 118.846 119.060 -0.214 RESID 44 (Q): HA 4.662 4.662 4.417 0.245 RESID 44 (Q): CA 54.473 54.473 56.327 -1.854 RESID 44 (Q): CB 28.135 28.135 28.638 -0.503 RESID 44 (Q): H 7.741 7.741 7.841 -0.100 RESID 45 (A): N 122.785 122.785 123.392 -0.607 RESID 45 (A): HA 3.550 3.550 3.963 -0.413 RESID 45 (A): CA 56.963 56.963 55.250 1.713 RESID 45 (A): CB 18.797 18.797 18.074 0.723 RESID 45 (A): H 7.567 7.567 7.893 -0.326 RESID 46 (E): N 116.794 116.794 118.006 -1.212 RESID 46 (E): HA 4.032 4.032 3.945 0.087 RESID 46 (E): CA 59.820 59.820 59.609 0.211 RESID 46 (E): CB 28.688 28.688 29.105 -0.417 RESID 46 (E): H 8.686 8.686 7.964 0.722 RESID 47 (R): N 122.101 122.101 120.655 1.446 RESID 47 (R): HA 4.245 4.245 4.070 0.175 RESID 47 (R): CA 58.813 58.813 59.076 -0.263 RESID 47 (R): CB 30.066 30.066 30.047 0.019 RESID 47 (R): H 8.042 8.042 8.085 -0.043 RESID 48 (V): N 118.395 118.395 116.584 1.811 RESID 48 (V): HA 3.650 3.650 3.608 0.042 RESID 48 (V): CA 66.962 66.962 66.366 0.596 RESID 48 (V): CB 31.254 31.254 31.234 0.020 RESID 48 (V): H 8.466 8.466 8.087 0.379 RESID 49 (R): N 119.126 119.126 120.475 -1.349 RESID 49 (R): HA 3.871 3.871 3.917 -0.046 RESID 49 (R): CA 60.756 60.756 59.828 0.928 RESID 49 (R): CB 29.559 29.559 29.859 -0.300 RESID 49 (R): H 8.604 8.604 7.921 0.683 RESID 50 (A): N 123.287 123.287 121.835 1.452 RESID 50 (A): HA 4.274 4.274 4.063 0.211 RESID 50 (A): CA 55.122 55.122 55.262 -0.140 RESID 50 (A): CB 18.008 18.008 18.030 -0.022 RESID 50 (A): H 8.081 8.081 8.043 0.038 RESID 51 (E): N 118.576 118.576 118.491 0.085 RESID 51 (E): HA 4.449 4.449 4.036 0.413 RESID 51 (E): CA 58.341 58.341 58.655 -0.314 RESID 51 (E): CB 30.118 30.118 29.172 0.946 RESID 51 (E): H 8.386 8.386 8.021 0.365 RESID 52 (L): N 122.397 122.397 120.770 1.627 RESID 52 (L): HA 3.938 3.938 3.961 -0.023 RESID 52 (L): CA 57.745 57.745 58.418 -0.673 RESID 52 (L): CB 41.243 41.243 41.675 -0.432 RESID 52 (L): H 8.976 8.976 8.392 0.584 RESID 53 (A): N 119.025 119.025 120.988 -1.963 RESID 53 (A): HA 4.054 4.054 3.964 0.090 RESID 53 (A): CA 55.094 55.094 55.262 -0.168 RESID 53 (A): CB 17.597 17.597 18.153 -0.556 RESID 53 (A): H 7.418 7.418 8.118 -0.700 RESID 54 (R): N 116.311 116.311 117.357 -1.046 RESID 54 (R): HA 4.136 4.136 4.123 0.013 RESID 54 (R): CA 58.686 58.686 58.646 0.040 RESID 54 (R): CB 30.440 30.440 30.247 0.193 RESID 54 (R): H 7.316 7.316 7.865 -0.549 RESID 55 (F): N 122.048 122.048 120.467 1.581 RESID 55 (F): HA 4.033 4.033 4.447 -0.414 RESID 55 (F): CA 60.786 60.786 60.258 0.528 RESID 55 (F): CB 40.056 40.056 39.731 0.325 RESID 55 (F): H 8.729 8.729 7.975 0.754 RESID 56 (L): N 116.538 116.538 120.922 -4.384 RESID 56 (L): HA 4.043 4.043 4.103 -0.060 RESID 56 (L): CA 55.717 55.717 57.770 -2.053 RESID 56 (L): CB 42.035 42.035 41.982 0.053 RESID 56 (L): H 8.133 8.133 8.813 -0.680 RESID 57 (E): N 118.454 118.454 117.017 1.437 RESID 57 (E): HA 4.104 4.104 4.219 -0.115 RESID 57 (E): CA 57.554 57.554 56.812 0.742 RESID 57 (E): CB 30.026 30.026 29.775 0.251 RESID 57 (E): H 7.479 7.479 7.937 -0.458 RESID 58 (N): N 116.134 116.134 119.943 -3.809 RESID 58 (N): HA 4.906 4.906 5.042 -0.136 RESID 58 (N): CA 51.164 51.164 50.284 0.880 RESID 58 (N): CB 38.811 38.811 38.198 0.613 RESID 58 (N): H 7.722 7.722 7.997 -0.275 RESID 59 (P): HA 4.090 4.090 4.474 -0.384 RESID 59 (P): CA 63.883 63.883 63.373 0.510 RESID 59 (P): CB 31.856 31.856 31.133 0.723 RESID 60 (A): N 123.290 123.290 127.850 -4.560 RESID 60 (A): HA 4.196 4.196 4.456 -0.260 RESID 60 (A): CA 52.877 52.877 53.014 -0.137 RESID 60 (A): CB 18.898 18.898 19.823 -0.925 RESID 60 (A): H 7.995 7.995 8.211 -0.216 RESID 61 (D): N 118.409 118.409 119.475 -1.066 RESID 61 (D): HA 4.575 4.575 4.655 -0.080 RESID 61 (D): CA 54.274 54.274 55.992 -1.718 RESID 61 (D): CB 40.887 40.887 41.759 -0.872 RESID 61 (D): H 7.985 7.985 8.154 -0.169 RESID 62 (L): N 121.754 121.754 117.708 4.046 RESID 62 (L): HA 4.170 4.170 4.268 -0.098 RESID 62 (L): CA 55.673 55.673 56.866 -1.193 RESID 62 (L): CB 41.992 41.992 41.560 0.432 RESID 62 (L): H 7.921 7.921 8.619 -0.698 N HA C CA CB H RESID 3 (M): 4.671 -0.980 ----- -0.026 -1.569 0.134 RESID 4 (I): 3.583 -0.082 ----- -2.242 0.090 0.332 RESID 5 (T): -1.160 -0.009 ----- -1.351 29.614 -0.292 RESID 6 (S): -0.499 0.679 ----- -0.759 0.681 -0.283 RESID 7 (F): -1.509 0.313 ----- 0.154 3.000 0.693 RESID 8 (A): ----- 0.121 ----- 1.464 -0.240 ----- RESID 9 (N): -0.827 0.288 ----- -2.239 -0.684 0.116 RESID 10 (P): ----- -0.089 ----- -0.376 0.220 ----- RESID 11 (R): -0.424 0.089 ----- -0.746 0.367 -0.677 RESID 12 (V): 3.439 -0.125 ----- -0.186 1.013 -0.609 RESID 13 (A): -2.385 -0.875 ----- -0.938 0.763 -0.951 RESID 14 (Q): -4.015 -0.347 ----- -0.484 0.216 -0.643 RESID 15 (A): -0.911 0.271 ----- -0.080 -0.256 -0.123 RESID 16 (F): 2.273 -0.838 ----- -1.621 -0.601 -0.465 RESID 17 (V): 5.445 -0.312 ----- 1.976 0.211 -0.024 RESID 18 (D): 0.592 0.030 ----- -0.171 -1.286 0.905 RESID 19 (Y): 3.724 0.133 ----- 0.683 0.071 0.113 RESID 20 (M): 0.992 0.107 ----- -0.813 -3.570 0.937 RESID 21 (A): 3.217 -0.192 ----- 0.819 -0.871 0.454 RESID 22 (T): -1.114 0.120 ----- -0.174 0.493 -0.302 RESID 23 (Q): -0.482 -0.026 ----- -1.887 -0.016 -0.656 RESID 24 (G): -0.687 ----- ----- 0.334 ----- -0.166 RESID 25 (V): -1.463 -0.058 ----- 0.029 1.782 -0.171 RESID 26 (I): 0.060 -0.202 ----- -0.305 -0.416 0.549 RESID 27 (L): 3.665 0.560 ----- -0.964 0.491 0.011 RESID 28 (T): -4.485 0.193 ----- -1.447 1.448 0.744 RESID 29 (I): -0.603 0.915 ----- -0.453 1.079 0.324 RESID 30 (Q): 3.593 0.213 ----- -0.557 1.597 1.014 RESID 31 (Q): 3.628 0.911 ----- -0.666 0.993 0.387 RESID 32 (H): -2.456 0.391 ----- -1.144 -0.298 0.436 RESID 33 (N): 3.038 0.370 ----- 0.244 -0.477 0.095 RESID 34 (Q): 1.999 -0.286 ----- 0.402 0.243 -0.075 RESID 35 (S): 1.765 0.183 ----- -0.378 0.102 0.453 RESID 36 (D): 3.370 0.196 ----- 0.208 0.170 0.393 RESID 37 (V): -0.831 0.595 ----- 0.168 0.829 0.278 RESID 38 (W): 1.670 0.046 ----- 1.521 2.733 1.874 RESID 39 (L): 0.837 0.179 ----- -1.637 2.312 1.044 RESID 40 (A): 4.099 0.145 ----- 1.560 -0.101 0.378 RESID 41 (D): -3.937 0.175 ----- -1.176 -1.097 -0.622 RESID 42 (E): -1.266 -0.348 ----- 0.053 -1.027 0.212 RESID 43 (S): 1.591 0.216 ----- 0.522 -0.450 -0.137 RESID 44 (Q): -0.214 0.245 ----- -1.854 -0.503 -0.100 RESID 45 (A): -0.607 -0.413 ----- 1.713 0.723 -0.326 RESID 46 (E): -1.212 0.087 ----- 0.211 -0.417 0.722 RESID 47 (R): 1.446 0.175 ----- -0.263 0.019 -0.043 RESID 48 (V): 1.811 0.042 ----- 0.596 0.020 0.379 RESID 49 (R): -1.349 -0.046 ----- 0.928 -0.300 0.683 RESID 50 (A): 1.452 0.211 ----- -0.140 -0.022 0.038 RESID 51 (E): 0.085 0.413 ----- -0.314 0.946 0.365 RESID 52 (L): 1.627 -0.023 ----- -0.673 -0.432 0.584 RESID 53 (A): -1.963 0.090 ----- -0.168 -0.556 -0.700 RESID 54 (R): -1.046 0.013 ----- 0.040 0.193 -0.549 RESID 55 (F): 1.581 -0.414 ----- 0.528 0.325 0.754 RESID 56 (L): -4.384 -0.060 ----- -2.053 0.053 -0.680 RESID 57 (E): 1.437 -0.115 ----- 0.742 0.251 -0.458 RESID 58 (N): -3.809 -0.136 ----- 0.880 0.613 -0.275 RESID 59 (P): ----- -0.384 ----- 0.510 0.723 ----- RESID 60 (A): -4.560 -0.260 ----- -0.137 -0.925 -0.216 RESID 61 (D): -1.066 -0.080 ----- -1.718 -0.872 -0.169 RESID 62 (L): 4.046 -0.098 ----- -1.193 0.432 -0.698 DATA CS_STAT_INFO N RMS: 2.527 ppm Count: 58 Average Difference: -0.343 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 62 Average Difference: -0.042 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 61 Average Difference: 0.265 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 3.975 ppm Count: 60 Average Difference: -0.679 +/- 3.949 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 58 Average Difference: -0.095 +/- 0.559 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.567 -1.694 RESID 2 (L): HA 4.840 4.840 4.775 0.065 RESID 2 (L): CA 53.699 53.699 54.822 -1.123 RESID 2 (L): CB 46.543 46.543 43.592 2.951 RESID 2 (L): H 8.977 8.977 8.453 0.524 RESID 3 (M): N 128.873 128.873 124.340 4.533 RESID 3 (M): HA 3.402 3.402 4.426 -1.024 RESID 3 (M): CA 55.648 55.648 55.734 -0.086 RESID 3 (M): CB 31.068 31.068 32.667 -1.599 RESID 3 (M): H 8.669 8.669 8.548 0.121 RESID 4 (I): N 127.600 127.600 123.904 3.696 RESID 4 (I): HA 3.923 3.923 4.047 -0.124 RESID 4 (I): CA 59.664 59.664 61.839 -2.175 RESID 4 (I): CB 37.874 37.874 37.946 -0.072 RESID 4 (I): H 8.843 8.843 8.615 0.228 RESID 5 (T): N 109.859 109.859 109.898 -0.039 RESID 5 (T): HA 4.232 4.232 4.308 -0.076 RESID 5 (T): CA 60.044 60.044 61.392 -1.348 RESID 5 (T): CB 98.915 98.915 68.976 29.939 RESID 5 (T): H 7.255 7.255 7.716 -0.461 RESID 6 (S): N 116.037 116.037 116.188 -0.151 RESID 6 (S): HA 5.353 5.353 4.861 0.492 RESID 6 (S): CA 56.774 56.774 57.530 -0.756 RESID 6 (S): CB 64.813 64.813 64.706 0.107 RESID 6 (S): H 7.717 7.717 8.039 -0.322 RESID 7 (F): N 121.810 121.810 121.067 0.743 RESID 7 (F): HA 4.911 4.911 4.614 0.297 RESID 7 (F): CA 56.763 56.763 57.357 -0.594 RESID 7 (F): CB 43.423 43.423 40.837 2.586 RESID 7 (F): H 8.928 8.928 8.334 0.594 RESID 8 (A): HA 4.595 4.595 4.465 0.130 RESID 8 (A): CA 53.578 53.578 51.938 1.640 RESID 8 (A): CB 19.050 19.050 19.265 -0.215 RESID 9 (N): N 116.543 116.543 117.721 -1.178 RESID 9 (N): HA 5.250 5.250 5.050 0.200 RESID 9 (N): CA 49.672 49.672 51.936 -2.264 RESID 9 (N): CB 39.758 39.758 40.201 -0.443 RESID 9 (N): H 8.133 8.133 7.652 0.481 RESID 10 (P): HA 4.338 4.338 4.412 -0.074 RESID 10 (P): CA 64.578 64.578 65.445 -0.867 RESID 10 (P): CB 32.355 32.355 32.102 0.253 RESID 11 (R): N 118.730 118.730 119.535 -0.805 RESID 11 (R): HA 4.154 4.154 4.088 0.066 RESID 11 (R): CA 58.851 58.851 59.188 -0.337 RESID 11 (R): CB 29.603 29.603 28.782 0.821 RESID 11 (R): H 8.091 8.091 8.696 -0.605 RESID 12 (V): N 122.396 122.396 120.001 2.395 RESID 12 (V): HA 3.635 3.635 3.754 -0.119 RESID 12 (V): CA 65.532 65.532 65.296 0.236 RESID 12 (V): CB 31.762 31.762 30.817 0.945 RESID 12 (V): H 7.235 7.235 7.924 -0.689 RESID 13 (A): N 119.674 119.674 121.692 -2.018 RESID 13 (A): HA 3.124 3.124 3.347 -0.223 RESID 13 (A): CA 54.715 54.715 55.208 -0.493 RESID 13 (A): CB 18.757 18.757 17.872 0.885 RESID 13 (A): H 6.857 6.857 7.503 -0.646 RESID 14 (Q): N 115.202 115.202 119.101 -3.899 RESID 14 (Q): HA 3.683 3.683 3.923 -0.240 RESID 14 (Q): CA 57.788 57.788 58.748 -0.960 RESID 14 (Q): CB 28.407 28.407 28.445 -0.038 RESID 14 (Q): H 7.800 7.800 8.082 -0.282 RESID 15 (A): N 121.416 121.416 121.818 -0.402 RESID 15 (A): HA 4.297 4.297 3.989 0.308 RESID 15 (A): CA 54.990 54.990 55.070 -0.080 RESID 15 (A): CB 17.736 17.736 18.271 -0.535 RESID 15 (A): H 7.882 7.882 7.907 -0.025 RESID 16 (F): N 120.765 120.765 118.686 2.079 RESID 16 (F): HA 3.612 3.612 4.399 -0.787 RESID 16 (F): CA 61.141 61.141 62.550 -1.409 RESID 16 (F): CB 38.658 38.658 38.923 -0.265 RESID 16 (F): H 8.150 8.150 8.348 -0.198 RESID 17 (V): N 120.622 120.622 115.850 4.772 RESID 17 (V): HA 3.211 3.211 3.587 -0.376 RESID 17 (V): CA 67.635 67.635 65.074 2.561 RESID 17 (V): CB 31.503 31.503 30.525 0.978 RESID 17 (V): H 8.193 8.193 8.003 0.190 RESID 18 (D): N 123.142 123.142 122.330 0.812 RESID 18 (D): HA 4.393 4.393 4.363 0.030 RESID 18 (D): CA 57.549 57.549 57.298 0.251 RESID 18 (D): CB 39.822 39.822 40.938 -1.116 RESID 18 (D): H 9.093 9.093 8.183 0.910 RESID 19 (Y): N 122.100 122.100 118.599 3.501 RESID 19 (Y): HA 4.389 4.389 4.367 0.022 RESID 19 (Y): CA 60.794 60.794 60.154 0.640 RESID 19 (Y): CB 37.987 37.987 38.020 -0.033 RESID 19 (Y): H 8.142 8.142 8.010 0.132 RESID 20 (M): N 119.265 119.265 116.463 2.802 RESID 20 (M): HA 3.987 3.987 3.759 0.228 RESID 20 (M): CA 56.147 56.147 57.197 -1.050 RESID 20 (M): CB 28.818 28.818 32.274 -3.456 RESID 20 (M): H 8.421 8.421 7.439 0.982 RESID 21 (A): N 124.076 124.076 122.451 1.625 RESID 21 (A): HA 4.095 4.095 4.232 -0.137 RESID 21 (A): CA 55.540 55.540 54.942 0.598 RESID 21 (A): CB 17.316 17.316 18.247 -0.931 RESID 21 (A): H 8.107 8.107 7.864 0.243 RESID 22 (T): N 111.538 111.538 112.719 -1.181 RESID 22 (T): HA 4.236 4.236 4.107 0.129 RESID 22 (T): CA 64.631 64.631 65.032 -0.401 RESID 22 (T): CB 69.311 69.311 68.487 0.824 RESID 22 (T): H 7.590 7.590 7.808 -0.218 RESID 23 (Q): N 118.055 118.055 118.094 -0.039 RESID 23 (Q): HA 4.361 4.361 4.398 -0.037 RESID 23 (Q): CA 53.733 53.733 55.704 -1.971 RESID 23 (Q): CB 28.847 28.847 29.209 -0.362 RESID 23 (Q): H 7.219 7.219 7.789 -0.570 RESID 24 (G): N 106.367 106.367 107.451 -1.084 RESID 24 (G): CA 45.484 45.484 45.068 0.416 RESID 24 (G): H 7.641 7.641 7.850 -0.209 RESID 25 (V): N 120.869 120.869 121.388 -0.519 RESID 25 (V): HA 4.262 4.262 4.359 -0.097 RESID 25 (V): CA 60.880 60.880 60.372 0.508 RESID 25 (V): CB 33.830 33.830 32.667 1.163 RESID 25 (V): H 7.664 7.664 8.081 -0.417 RESID 26 (I): N 128.372 128.372 127.860 0.512 RESID 26 (I): HA 3.923 3.923 4.124 -0.201 RESID 26 (I): CA 59.995 59.995 60.289 -0.294 RESID 26 (I): CB 36.936 36.936 37.296 -0.360 RESID 26 (I): H 9.003 9.003 8.418 0.585 RESID 27 (L): N 130.068 130.068 126.380 3.688 RESID 27 (L): HA 5.214 5.214 4.701 0.513 RESID 27 (L): CA 53.023 53.023 53.341 -0.318 RESID 27 (L): CB 44.804 44.804 44.392 0.411 RESID 27 (L): H 8.291 8.291 8.387 -0.096 RESID 28 (T): N 111.171 111.171 115.690 -4.519 RESID 28 (T): HA 4.763 4.763 4.526 0.237 RESID 28 (T): CA 60.132 60.132 61.440 -1.308 RESID 28 (T): CB 71.760 71.760 70.397 1.363 RESID 28 (T): H 8.948 8.948 8.246 0.702 RESID 29 (I): N 121.390 121.390 122.343 -0.953 RESID 29 (I): HA 5.310 5.310 4.426 0.884 RESID 29 (I): CA 59.908 59.908 60.261 -0.353 RESID 29 (I): CB 40.768 40.768 39.264 1.504 RESID 29 (I): H 8.713 8.713 8.428 0.285 RESID 30 (Q): N 127.776 127.776 124.407 3.369 RESID 30 (Q): HA 4.772 4.772 4.560 0.212 RESID 30 (Q): CA 54.629 54.629 55.251 -0.622 RESID 30 (Q): CB 31.309 31.309 29.639 1.670 RESID 30 (Q): H 9.518 9.518 8.506 1.012 RESID 31 (Q): N 125.893 125.893 123.345 2.548 RESID 31 (Q): HA 5.263 5.263 4.511 0.752 RESID 31 (Q): CA 55.010 55.010 55.492 -0.482 RESID 31 (Q): CB 30.396 30.396 29.360 1.036 RESID 31 (Q): H 9.029 9.029 8.641 0.388 RESID 32 (H): N 121.451 121.451 124.472 -3.021 RESID 32 (H): HA 4.966 4.966 4.579 0.387 RESID 32 (H): CA 54.514 54.514 56.086 -1.572 RESID 32 (H): CB 30.661 30.661 30.649 0.012 RESID 32 (H): H 8.912 8.912 8.590 0.322 RESID 33 (N): N 121.954 121.954 118.627 3.327 RESID 33 (N): HA 5.200 5.200 4.695 0.505 RESID 33 (N): CA 53.106 53.106 52.843 0.263 RESID 33 (N): CB 40.448 40.448 39.804 0.644 RESID 33 (N): H 8.940 8.940 8.648 0.292 RESID 34 (Q): N 123.175 123.175 122.978 0.197 RESID 34 (Q): HA 4.619 4.619 4.660 -0.041 RESID 34 (Q): CA 55.582 55.582 55.991 -0.409 RESID 34 (Q): CB 32.175 32.175 31.249 0.926 RESID 34 (Q): H 8.648 8.648 8.579 0.069 RESID 35 (S): N 118.568 118.568 120.571 -2.003 RESID 35 (S): HA 4.784 4.784 4.604 0.180 RESID 35 (S): CA 57.693 57.693 58.095 -0.402 RESID 35 (S): CB 64.218 64.218 63.768 0.450 RESID 35 (S): H 8.744 8.744 8.453 0.291 RESID 36 (D): N 127.988 127.988 126.468 1.520 RESID 36 (D): HA 4.987 4.987 4.786 0.201 RESID 36 (D): CA 54.132 54.132 53.838 0.294 RESID 36 (D): CB 41.904 41.904 42.007 -0.103 RESID 36 (D): H 8.909 8.909 8.588 0.321 RESID 37 (V): N 122.751 122.751 124.442 -1.691 RESID 37 (V): HA 4.977 4.977 4.419 0.558 RESID 37 (V): CA 61.821 61.821 61.431 0.390 RESID 37 (V): CB 33.099 33.099 32.113 0.986 RESID 37 (V): H 8.691 8.691 8.435 0.256 RESID 38 (W): N 128.913 128.913 127.580 1.333 RESID 38 (W): HA 5.082 5.082 5.002 0.080 RESID 38 (W): CA 56.773 56.773 55.440 1.333 RESID 38 (W): CB 32.208 32.208 29.482 2.726 RESID 38 (W): H 9.644 9.644 7.796 1.848 RESID 39 (L): N 122.523 122.523 121.879 0.644 RESID 39 (L): HA 4.851 4.851 4.675 0.176 RESID 39 (L): CA 53.407 53.407 55.002 -1.595 RESID 39 (L): CB 46.898 46.898 44.559 2.339 RESID 39 (L): H 9.378 9.378 8.339 1.039 RESID 40 (A): N 129.759 129.759 125.170 4.589 RESID 40 (A): HA 4.578 4.578 4.381 0.197 RESID 40 (A): CA 54.291 54.291 52.275 2.016 RESID 40 (A): CB 19.036 19.036 19.303 -0.267 RESID 40 (A): H 8.806 8.806 8.259 0.547 RESID 41 (D): N 115.611 115.611 119.281 -3.670 RESID 41 (D): HA 4.825 4.825 4.623 0.202 RESID 41 (D): CA 52.017 52.017 53.252 -1.235 RESID 41 (D): CB 38.617 38.617 39.803 -1.186 RESID 41 (D): H 7.774 7.774 8.320 -0.546 RESID 42 (E): N 123.031 123.031 124.677 -1.646 RESID 42 (E): HA 3.634 3.634 3.963 -0.329 RESID 42 (E): CA 59.689 59.689 59.636 0.053 RESID 42 (E): CB 28.633 28.633 29.626 -0.993 RESID 42 (E): H 8.508 8.508 8.256 0.252 RESID 43 (S): N 116.358 116.358 115.654 0.704 RESID 43 (S): HA 4.373 4.373 4.170 0.203 RESID 43 (S): CA 61.171 61.171 61.321 -0.150 RESID 43 (S): CB 62.526 62.526 62.617 -0.091 RESID 43 (S): H 8.325 8.325 8.111 0.214 RESID 44 (Q): N 118.846 118.846 119.082 -0.236 RESID 44 (Q): HA 4.662 4.662 4.417 0.245 RESID 44 (Q): CA 54.473 54.473 56.441 -1.968 RESID 44 (Q): CB 28.135 28.135 28.458 -0.323 RESID 44 (Q): H 7.741 7.741 7.988 -0.247 RESID 45 (A): N 122.785 122.785 122.804 -0.019 RESID 45 (A): HA 3.550 3.550 3.988 -0.438 RESID 45 (A): CA 56.963 56.963 55.495 1.468 RESID 45 (A): CB 18.797 18.797 18.224 0.573 RESID 45 (A): H 7.567 7.567 7.839 -0.272 RESID 46 (E): N 116.794 116.794 117.947 -1.153 RESID 46 (E): HA 4.032 4.032 3.987 0.045 RESID 46 (E): CA 59.820 59.820 59.652 0.168 RESID 46 (E): CB 28.688 28.688 29.100 -0.412 RESID 46 (E): H 8.686 8.686 8.010 0.676 RESID 47 (R): N 122.101 122.101 120.433 1.668 RESID 47 (R): HA 4.245 4.245 4.073 0.172 RESID 47 (R): CA 58.813 58.813 59.062 -0.249 RESID 47 (R): CB 30.066 30.066 30.016 0.050 RESID 47 (R): H 8.042 8.042 8.019 0.023 RESID 48 (V): N 118.395 118.395 116.217 2.178 RESID 48 (V): HA 3.650 3.650 3.605 0.045 RESID 48 (V): CA 66.962 66.962 66.048 0.914 RESID 48 (V): CB 31.254 31.254 31.091 0.163 RESID 48 (V): H 8.466 8.466 8.175 0.291 RESID 49 (R): N 119.126 119.126 120.674 -1.548 RESID 49 (R): HA 3.871 3.871 3.940 -0.069 RESID 49 (R): CA 60.756 60.756 59.757 0.999 RESID 49 (R): CB 29.559 29.559 29.870 -0.311 RESID 49 (R): H 8.604 8.604 7.966 0.638 RESID 50 (A): N 123.287 123.287 121.820 1.467 RESID 50 (A): HA 4.274 4.274 4.054 0.220 RESID 50 (A): CA 55.122 55.122 55.242 -0.120 RESID 50 (A): CB 18.008 18.008 17.998 0.010 RESID 50 (A): H 8.081 8.081 8.055 0.026 RESID 51 (E): N 118.576 118.576 118.553 0.023 RESID 51 (E): HA 4.449 4.449 3.984 0.465 RESID 51 (E): CA 58.341 58.341 58.752 -0.411 RESID 51 (E): CB 30.118 30.118 29.147 0.971 RESID 51 (E): H 8.386 8.386 7.944 0.442 RESID 52 (L): N 122.397 122.397 120.604 1.793 RESID 52 (L): HA 3.938 3.938 3.948 -0.010 RESID 52 (L): CA 57.745 57.745 58.299 -0.554 RESID 52 (L): CB 41.243 41.243 41.775 -0.532 RESID 52 (L): H 8.976 8.976 8.343 0.633 RESID 53 (A): N 119.025 119.025 120.680 -1.655 RESID 53 (A): HA 4.054 4.054 3.918 0.136 RESID 53 (A): CA 55.094 55.094 55.242 -0.148 RESID 53 (A): CB 17.597 17.597 18.135 -0.538 RESID 53 (A): H 7.418 7.418 8.104 -0.686 RESID 54 (R): N 116.311 116.311 116.910 -0.599 RESID 54 (R): HA 4.136 4.136 4.143 -0.007 RESID 54 (R): CA 58.686 58.686 58.608 0.078 RESID 54 (R): CB 30.440 30.440 30.214 0.226 RESID 54 (R): H 7.316 7.316 7.848 -0.532 RESID 55 (F): N 122.048 122.048 119.966 2.082 RESID 55 (F): HA 4.033 4.033 4.413 -0.380 RESID 55 (F): CA 60.786 60.786 60.007 0.779 RESID 55 (F): CB 40.056 40.056 39.608 0.448 RESID 55 (F): H 8.729 8.729 7.800 0.929 RESID 56 (L): N 116.538 116.538 121.037 -4.499 RESID 56 (L): HA 4.043 4.043 4.053 -0.010 RESID 56 (L): CA 55.717 55.717 57.511 -1.794 RESID 56 (L): CB 42.035 42.035 40.918 1.117 RESID 56 (L): H 8.133 8.133 8.350 -0.217 RESID 57 (E): N 118.454 118.454 116.858 1.596 RESID 57 (E): HA 4.104 4.104 4.182 -0.078 RESID 57 (E): CA 57.554 57.554 56.730 0.824 RESID 57 (E): CB 30.026 30.026 29.761 0.265 RESID 57 (E): H 7.479 7.479 7.862 -0.383 RESID 58 (N): N 116.134 116.134 119.701 -3.567 RESID 58 (N): HA 4.906 4.906 5.019 -0.113 RESID 58 (N): CA 51.164 51.164 50.105 1.059 RESID 58 (N): CB 38.811 38.811 38.160 0.651 RESID 58 (N): H 7.722 7.722 7.557 0.165 RESID 59 (P): HA 4.090 4.090 4.367 -0.277 RESID 59 (P): CA 63.883 63.883 63.371 0.512 RESID 59 (P): CB 31.856 31.856 30.177 1.679 RESID 60 (A): N 123.290 123.290 126.257 -2.967 RESID 60 (A): HA 4.196 4.196 4.277 -0.081 RESID 60 (A): CA 52.877 52.877 52.631 0.246 RESID 60 (A): CB 18.898 18.898 20.067 -1.169 RESID 60 (A): H 7.995 7.995 8.210 -0.215 RESID 61 (D): N 118.409 118.409 120.089 -1.680 RESID 61 (D): HA 4.575 4.575 4.455 0.119 RESID 61 (D): CA 54.274 54.274 56.339 -2.065 RESID 61 (D): CB 40.887 40.887 41.319 -0.432 RESID 61 (D): H 7.985 7.985 8.222 -0.237 RESID 62 (L): N 121.754 121.754 119.515 2.239 RESID 62 (L): HA 4.170 4.170 4.266 -0.096 RESID 62 (L): CA 55.673 55.673 55.950 -0.277 RESID 62 (L): CB 41.992 41.992 40.860 1.132 RESID 62 (L): H 7.921 7.921 7.907 0.014 N HA C CA CB H RESID 3 (M): 4.533 -1.024 ----- -0.086 -1.599 0.121 RESID 4 (I): 3.696 -0.124 ----- -2.175 -0.072 0.228 RESID 5 (T): -0.039 -0.076 ----- -1.348 29.939 -0.461 RESID 6 (S): -0.151 0.492 ----- -0.756 0.107 -0.322 RESID 7 (F): 0.743 0.297 ----- -0.594 2.586 0.594 RESID 8 (A): ----- 0.130 ----- 1.640 -0.215 ----- RESID 9 (N): -1.178 0.200 ----- -2.264 -0.443 0.481 RESID 10 (P): ----- -0.074 ----- -0.867 0.253 ----- RESID 11 (R): -0.805 0.066 ----- -0.337 0.821 -0.605 RESID 12 (V): 2.395 -0.119 ----- 0.236 0.945 -0.689 RESID 13 (A): -2.018 -0.223 ----- -0.493 0.885 -0.646 RESID 14 (Q): -3.899 -0.240 ----- -0.960 -0.038 -0.282 RESID 15 (A): -0.402 0.308 ----- -0.080 -0.535 -0.025 RESID 16 (F): 2.079 -0.787 ----- -1.409 -0.265 -0.198 RESID 17 (V): 4.772 -0.376 ----- 2.561 0.978 0.190 RESID 18 (D): 0.812 0.030 ----- 0.251 -1.116 0.910 RESID 19 (Y): 3.501 0.022 ----- 0.640 -0.033 0.132 RESID 20 (M): 2.802 0.228 ----- -1.050 -3.456 0.982 RESID 21 (A): 1.625 -0.137 ----- 0.598 -0.931 0.243 RESID 22 (T): -1.181 0.129 ----- -0.401 0.824 -0.218 RESID 23 (Q): -0.039 -0.037 ----- -1.971 -0.362 -0.570 RESID 24 (G): -1.084 ----- ----- 0.416 ----- -0.209 RESID 25 (V): -0.519 -0.097 ----- 0.508 1.163 -0.417 RESID 26 (I): 0.512 -0.201 ----- -0.294 -0.360 0.585 RESID 27 (L): 3.688 0.513 ----- -0.318 0.411 -0.096 RESID 28 (T): -4.519 0.237 ----- -1.308 1.363 0.702 RESID 29 (I): -0.953 0.884 ----- -0.353 1.504 0.285 RESID 30 (Q): 3.369 0.212 ----- -0.622 1.670 1.012 RESID 31 (Q): 2.548 0.752 ----- -0.482 1.036 0.388 RESID 32 (H): -3.021 0.387 ----- -1.572 0.012 0.322 RESID 33 (N): 3.327 0.505 ----- 0.263 0.644 0.292 RESID 34 (Q): 0.197 -0.041 ----- -0.409 0.926 0.069 RESID 35 (S): -2.003 0.180 ----- -0.402 0.450 0.291 RESID 36 (D): 1.520 0.201 ----- 0.294 -0.103 0.321 RESID 37 (V): -1.691 0.558 ----- 0.390 0.986 0.256 RESID 38 (W): 1.333 0.080 ----- 1.333 2.726 1.848 RESID 39 (L): 0.644 0.176 ----- -1.595 2.339 1.039 RESID 40 (A): 4.589 0.197 ----- 2.016 -0.267 0.547 RESID 41 (D): -3.670 0.202 ----- -1.235 -1.186 -0.546 RESID 42 (E): -1.646 -0.329 ----- 0.053 -0.993 0.252 RESID 43 (S): 0.704 0.203 ----- -0.150 -0.091 0.214 RESID 44 (Q): -0.236 0.245 ----- -1.968 -0.323 -0.247 RESID 45 (A): -0.019 -0.438 ----- 1.468 0.573 -0.272 RESID 46 (E): -1.153 0.045 ----- 0.168 -0.412 0.676 RESID 47 (R): 1.668 0.172 ----- -0.249 0.050 0.023 RESID 48 (V): 2.178 0.045 ----- 0.914 0.163 0.291 RESID 49 (R): -1.548 -0.069 ----- 0.999 -0.311 0.638 RESID 50 (A): 1.467 0.220 ----- -0.120 0.010 0.026 RESID 51 (E): 0.023 0.465 ----- -0.411 0.971 0.442 RESID 52 (L): 1.793 -0.010 ----- -0.554 -0.532 0.633 RESID 53 (A): -1.655 0.136 ----- -0.148 -0.538 -0.686 RESID 54 (R): -0.599 -0.007 ----- 0.078 0.226 -0.532 RESID 55 (F): 2.082 -0.380 ----- 0.779 0.448 0.929 RESID 56 (L): -4.499 -0.010 ----- -1.794 1.117 -0.217 RESID 57 (E): 1.596 -0.078 ----- 0.824 0.265 -0.383 RESID 58 (N): -3.567 -0.113 ----- 1.059 0.651 0.165 RESID 59 (P): ----- -0.277 ----- 0.512 1.679 ----- RESID 60 (A): -2.967 -0.081 ----- 0.246 -1.169 -0.215 RESID 61 (D): -1.680 0.119 ----- -2.065 -0.432 -0.237 RESID 62 (L): 2.239 -0.096 ----- -0.277 1.132 0.014 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 58 Average Difference: -0.241 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 62 Average Difference: -0.062 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 61 Average Difference: 0.229 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 4.022 ppm Count: 60 Average Difference: -0.784 +/- 3.978 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 58 Average Difference: -0.148 +/- 0.517 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.580 -1.707 RESID 2 (L): HA 4.840 4.840 4.712 0.128 RESID 2 (L): CA 53.699 53.699 54.598 -0.899 RESID 2 (L): CB 46.543 46.543 43.283 3.260 RESID 2 (L): H 8.977 8.977 8.299 0.678 RESID 3 (M): N 128.873 128.873 124.654 4.219 RESID 3 (M): HA 3.402 3.402 4.449 -1.047 RESID 3 (M): CA 55.648 55.648 56.009 -0.361 RESID 3 (M): CB 31.068 31.068 32.978 -1.910 RESID 3 (M): H 8.669 8.669 8.473 0.196 RESID 4 (I): N 127.600 127.600 123.553 4.047 RESID 4 (I): HA 3.923 3.923 4.103 -0.180 RESID 4 (I): CA 59.664 59.664 62.011 -2.347 RESID 4 (I): CB 37.874 37.874 37.904 -0.030 RESID 4 (I): H 8.843 8.843 8.506 0.337 RESID 5 (T): N 109.859 109.859 110.870 -1.011 RESID 5 (T): HA 4.232 4.232 4.223 0.009 RESID 5 (T): CA 60.044 60.044 61.580 -1.536 RESID 5 (T): CB 98.915 98.915 69.128 29.787 RESID 5 (T): H 7.255 7.255 7.476 -0.221 RESID 6 (S): N 116.037 116.037 116.378 -0.341 RESID 6 (S): HA 5.353 5.353 4.513 0.840 RESID 6 (S): CA 56.774 56.774 57.669 -0.895 RESID 6 (S): CB 64.813 64.813 63.877 0.936 RESID 6 (S): H 7.717 7.717 7.959 -0.242 RESID 7 (F): N 121.810 121.810 124.468 -2.658 RESID 7 (F): HA 4.911 4.911 4.645 0.266 RESID 7 (F): CA 56.763 56.763 56.492 0.271 RESID 7 (F): CB 43.423 43.423 40.293 3.130 RESID 7 (F): H 8.928 8.928 8.255 0.673 RESID 8 (A): HA 4.595 4.595 4.470 0.125 RESID 8 (A): CA 53.578 53.578 52.080 1.498 RESID 8 (A): CB 19.050 19.050 19.055 -0.005 RESID 9 (N): N 116.543 116.543 117.641 -1.098 RESID 9 (N): HA 5.250 5.250 4.939 0.311 RESID 9 (N): CA 49.672 49.672 52.156 -2.483 RESID 9 (N): CB 39.758 39.758 40.374 -0.616 RESID 9 (N): H 8.133 8.133 8.069 0.064 RESID 10 (P): HA 4.338 4.338 4.501 -0.163 RESID 10 (P): CA 64.578 64.578 64.920 -0.342 RESID 10 (P): CB 32.355 32.355 32.424 -0.069 RESID 11 (R): N 118.730 118.730 119.429 -0.699 RESID 11 (R): HA 4.154 4.154 4.093 0.061 RESID 11 (R): CA 58.851 58.851 58.885 -0.034 RESID 11 (R): CB 29.603 29.603 29.070 0.533 RESID 11 (R): H 8.091 8.091 8.742 -0.651 RESID 12 (V): N 122.396 122.396 118.501 3.895 RESID 12 (V): HA 3.635 3.635 3.729 -0.094 RESID 12 (V): CA 65.532 65.532 66.001 -0.469 RESID 12 (V): CB 31.762 31.762 30.923 0.839 RESID 12 (V): H 7.235 7.235 7.933 -0.698 RESID 13 (A): N 119.674 119.674 122.187 -2.513 RESID 13 (A): HA 3.124 3.124 4.084 -0.960 RESID 13 (A): CA 54.715 54.715 55.711 -0.996 RESID 13 (A): CB 18.757 18.757 18.006 0.751 RESID 13 (A): H 6.857 6.857 7.917 -1.060 RESID 14 (Q): N 115.202 115.202 119.293 -4.091 RESID 14 (Q): HA 3.683 3.683 4.039 -0.356 RESID 14 (Q): CA 57.788 57.788 58.294 -0.506 RESID 14 (Q): CB 28.407 28.407 28.202 0.205 RESID 14 (Q): H 7.800 7.800 8.447 -0.647 RESID 15 (A): N 121.416 121.416 122.287 -0.871 RESID 15 (A): HA 4.297 4.297 4.006 0.291 RESID 15 (A): CA 54.990 54.990 55.057 -0.067 RESID 15 (A): CB 17.736 17.736 17.940 -0.204 RESID 15 (A): H 7.882 7.882 8.108 -0.226 RESID 16 (F): N 120.765 120.765 118.646 2.119 RESID 16 (F): HA 3.612 3.612 4.443 -0.831 RESID 16 (F): CA 61.141 61.141 62.730 -1.589 RESID 16 (F): CB 38.658 38.658 39.336 -0.678 RESID 16 (F): H 8.150 8.150 8.604 -0.454 RESID 17 (V): N 120.622 120.622 115.303 5.319 RESID 17 (V): HA 3.211 3.211 3.564 -0.353 RESID 17 (V): CA 67.635 67.635 65.764 1.871 RESID 17 (V): CB 31.503 31.503 31.305 0.198 RESID 17 (V): H 8.193 8.193 8.212 -0.019 RESID 18 (D): N 123.142 123.142 122.582 0.560 RESID 18 (D): HA 4.393 4.393 4.376 0.017 RESID 18 (D): CA 57.549 57.549 57.747 -0.198 RESID 18 (D): CB 39.822 39.822 41.094 -1.272 RESID 18 (D): H 9.093 9.093 8.287 0.806 RESID 19 (Y): N 122.100 122.100 118.621 3.479 RESID 19 (Y): HA 4.389 4.389 4.373 0.016 RESID 19 (Y): CA 60.794 60.794 60.247 0.547 RESID 19 (Y): CB 37.987 37.987 38.134 -0.147 RESID 19 (Y): H 8.142 8.142 8.090 0.052 RESID 20 (M): N 119.265 119.265 116.524 2.741 RESID 20 (M): HA 3.987 3.987 3.766 0.221 RESID 20 (M): CA 56.147 56.147 56.926 -0.779 RESID 20 (M): CB 28.818 28.818 32.229 -3.411 RESID 20 (M): H 8.421 8.421 7.490 0.931 RESID 21 (A): N 124.076 124.076 122.081 1.995 RESID 21 (A): HA 4.095 4.095 4.251 -0.156 RESID 21 (A): CA 55.540 55.540 54.799 0.741 RESID 21 (A): CB 17.316 17.316 18.299 -0.983 RESID 21 (A): H 8.107 8.107 7.970 0.137 RESID 22 (T): N 111.538 111.538 112.823 -1.285 RESID 22 (T): HA 4.236 4.236 4.135 0.101 RESID 22 (T): CA 64.631 64.631 64.613 0.018 RESID 22 (T): CB 69.311 69.311 68.869 0.442 RESID 22 (T): H 7.590 7.590 7.863 -0.273 RESID 23 (Q): N 118.055 118.055 118.400 -0.345 RESID 23 (Q): HA 4.361 4.361 4.394 -0.033 RESID 23 (Q): CA 53.733 53.733 55.596 -1.863 RESID 23 (Q): CB 28.847 28.847 29.235 -0.388 RESID 23 (Q): H 7.219 7.219 7.435 -0.216 RESID 24 (G): N 106.367 106.367 107.534 -1.167 RESID 24 (G): CA 45.484 45.484 45.062 0.422 RESID 24 (G): H 7.641 7.641 7.799 -0.158 RESID 25 (V): N 120.869 120.869 121.199 -0.330 RESID 25 (V): HA 4.262 4.262 4.349 -0.087 RESID 25 (V): CA 60.880 60.880 60.437 0.443 RESID 25 (V): CB 33.830 33.830 32.941 0.889 RESID 25 (V): H 7.664 7.664 8.132 -0.468 RESID 26 (I): N 128.372 128.372 127.666 0.706 RESID 26 (I): HA 3.923 3.923 4.103 -0.180 RESID 26 (I): CA 59.995 59.995 60.276 -0.281 RESID 26 (I): CB 36.936 36.936 37.539 -0.603 RESID 26 (I): H 9.003 9.003 8.410 0.593 RESID 27 (L): N 130.068 130.068 127.418 2.650 RESID 27 (L): HA 5.214 5.214 4.769 0.445 RESID 27 (L): CA 53.023 53.023 53.474 -0.452 RESID 27 (L): CB 44.804 44.804 44.562 0.242 RESID 27 (L): H 8.291 8.291 8.338 -0.047 RESID 28 (T): N 111.171 111.171 115.882 -4.711 RESID 28 (T): HA 4.763 4.763 4.528 0.235 RESID 28 (T): CA 60.132 60.132 61.450 -1.318 RESID 28 (T): CB 71.760 71.760 70.395 1.365 RESID 28 (T): H 8.948 8.948 8.240 0.708 RESID 29 (I): N 121.390 121.390 122.436 -1.046 RESID 29 (I): HA 5.310 5.310 4.423 0.887 RESID 29 (I): CA 59.908 59.908 60.225 -0.317 RESID 29 (I): CB 40.768 40.768 39.196 1.572 RESID 29 (I): H 8.713 8.713 8.441 0.272 RESID 30 (Q): N 127.776 127.776 124.323 3.453 RESID 30 (Q): HA 4.772 4.772 4.566 0.206 RESID 30 (Q): CA 54.629 54.629 55.228 -0.599 RESID 30 (Q): CB 31.309 31.309 29.823 1.486 RESID 30 (Q): H 9.518 9.518 8.548 0.970 RESID 31 (Q): N 125.893 125.893 122.955 2.938 RESID 31 (Q): HA 5.263 5.263 4.460 0.803 RESID 31 (Q): CA 55.010 55.010 55.636 -0.626 RESID 31 (Q): CB 30.396 30.396 29.182 1.214 RESID 31 (Q): H 9.029 9.029 8.638 0.391 RESID 32 (H): N 121.451 121.451 123.953 -2.502 RESID 32 (H): HA 4.966 4.966 4.346 0.620 RESID 32 (H): CA 54.514 54.514 56.447 -1.933 RESID 32 (H): CB 30.661 30.661 30.787 -0.126 RESID 32 (H): H 8.912 8.912 8.651 0.261 RESID 33 (N): N 121.954 121.954 118.049 3.905 RESID 33 (N): HA 5.200 5.200 4.887 0.313 RESID 33 (N): CA 53.106 53.106 52.627 0.479 RESID 33 (N): CB 40.448 40.448 40.417 0.031 RESID 33 (N): H 8.940 8.940 8.671 0.269 RESID 34 (Q): N 123.175 123.175 121.620 1.555 RESID 34 (Q): HA 4.619 4.619 4.923 -0.304 RESID 34 (Q): CA 55.582 55.582 54.852 0.730 RESID 34 (Q): CB 32.175 32.175 31.910 0.265 RESID 34 (Q): H 8.648 8.648 8.953 -0.305 RESID 35 (S): N 118.568 118.568 116.665 1.903 RESID 35 (S): HA 4.784 4.784 4.718 0.066 RESID 35 (S): CA 57.693 57.693 57.961 -0.268 RESID 35 (S): CB 64.218 64.218 64.141 0.077 RESID 35 (S): H 8.744 8.744 8.270 0.474 RESID 36 (D): N 127.988 127.988 125.745 2.243 RESID 36 (D): HA 4.987 4.987 4.868 0.119 RESID 36 (D): CA 54.132 54.132 53.871 0.261 RESID 36 (D): CB 41.904 41.904 41.831 0.073 RESID 36 (D): H 8.909 8.909 8.619 0.290 RESID 37 (V): N 122.751 122.751 122.963 -0.212 RESID 37 (V): HA 4.977 4.977 4.411 0.566 RESID 37 (V): CA 61.821 61.821 61.582 0.239 RESID 37 (V): CB 33.099 33.099 32.156 0.943 RESID 37 (V): H 8.691 8.691 8.476 0.215 RESID 38 (W): N 128.913 128.913 127.828 1.085 RESID 38 (W): HA 5.082 5.082 5.063 0.019 RESID 38 (W): CA 56.773 56.773 55.677 1.096 RESID 38 (W): CB 32.208 32.208 29.563 2.645 RESID 38 (W): H 9.644 9.644 7.791 1.853 RESID 39 (L): N 122.523 122.523 121.598 0.925 RESID 39 (L): HA 4.851 4.851 4.673 0.178 RESID 39 (L): CA 53.407 53.407 55.077 -1.670 RESID 39 (L): CB 46.898 46.898 44.584 2.314 RESID 39 (L): H 9.378 9.378 8.348 1.030 RESID 40 (A): N 129.759 129.759 125.711 4.048 RESID 40 (A): HA 4.578 4.578 4.369 0.209 RESID 40 (A): CA 54.291 54.291 52.477 1.814 RESID 40 (A): CB 19.036 19.036 18.997 0.039 RESID 40 (A): H 8.806 8.806 8.263 0.543 RESID 41 (D): N 115.611 115.611 119.769 -4.158 RESID 41 (D): HA 4.825 4.825 4.627 0.198 RESID 41 (D): CA 52.017 52.017 53.714 -1.696 RESID 41 (D): CB 38.617 38.617 40.113 -1.496 RESID 41 (D): H 7.774 7.774 8.422 -0.648 RESID 42 (E): N 123.031 123.031 123.671 -0.640 RESID 42 (E): HA 3.634 3.634 3.982 -0.348 RESID 42 (E): CA 59.689 59.689 59.679 0.010 RESID 42 (E): CB 28.633 28.633 29.609 -0.976 RESID 42 (E): H 8.508 8.508 8.116 0.392 RESID 43 (S): N 116.358 116.358 113.372 2.986 RESID 43 (S): HA 4.373 4.373 4.132 0.241 RESID 43 (S): CA 61.171 61.171 61.184 -0.013 RESID 43 (S): CB 62.526 62.526 62.676 -0.150 RESID 43 (S): H 8.325 8.325 8.558 -0.233 RESID 44 (Q): N 118.846 118.846 119.125 -0.279 RESID 44 (Q): HA 4.662 4.662 4.414 0.248 RESID 44 (Q): CA 54.473 54.473 56.397 -1.924 RESID 44 (Q): CB 28.135 28.135 28.498 -0.364 RESID 44 (Q): H 7.741 7.741 8.004 -0.263 RESID 45 (A): N 122.785 122.785 123.393 -0.608 RESID 45 (A): HA 3.550 3.550 3.979 -0.429 RESID 45 (A): CA 56.963 56.963 55.231 1.732 RESID 45 (A): CB 18.797 18.797 18.094 0.703 RESID 45 (A): H 7.567 7.567 7.905 -0.338 RESID 46 (E): N 116.794 116.794 118.132 -1.338 RESID 46 (E): HA 4.032 4.032 3.973 0.059 RESID 46 (E): CA 59.820 59.820 59.651 0.169 RESID 46 (E): CB 28.688 28.688 29.250 -0.562 RESID 46 (E): H 8.686 8.686 7.984 0.702 RESID 47 (R): N 122.101 122.101 120.563 1.538 RESID 47 (R): HA 4.245 4.245 4.058 0.187 RESID 47 (R): CA 58.813 58.813 59.074 -0.261 RESID 47 (R): CB 30.066 30.066 29.991 0.075 RESID 47 (R): H 8.042 8.042 8.072 -0.030 RESID 48 (V): N 118.395 118.395 116.687 1.708 RESID 48 (V): HA 3.650 3.650 3.599 0.051 RESID 48 (V): CA 66.962 66.962 66.328 0.634 RESID 48 (V): CB 31.254 31.254 31.172 0.082 RESID 48 (V): H 8.466 8.466 8.107 0.359 RESID 49 (R): N 119.126 119.126 120.430 -1.304 RESID 49 (R): HA 3.871 3.871 3.901 -0.030 RESID 49 (R): CA 60.756 60.756 59.842 0.914 RESID 49 (R): CB 29.559 29.559 29.850 -0.291 RESID 49 (R): H 8.604 8.604 7.859 0.745 RESID 50 (A): N 123.287 123.287 121.892 1.395 RESID 50 (A): HA 4.274 4.274 4.057 0.217 RESID 50 (A): CA 55.122 55.122 55.214 -0.092 RESID 50 (A): CB 18.008 18.008 18.012 -0.004 RESID 50 (A): H 8.081 8.081 8.027 0.054 RESID 51 (E): N 118.576 118.576 118.533 0.043 RESID 51 (E): HA 4.449 4.449 3.970 0.479 RESID 51 (E): CA 58.341 58.341 58.685 -0.344 RESID 51 (E): CB 30.118 30.118 29.066 1.052 RESID 51 (E): H 8.386 8.386 7.925 0.461 RESID 52 (L): N 122.397 122.397 120.558 1.839 RESID 52 (L): HA 3.938 3.938 3.968 -0.030 RESID 52 (L): CA 57.745 57.745 58.111 -0.366 RESID 52 (L): CB 41.243 41.243 41.783 -0.540 RESID 52 (L): H 8.976 8.976 8.412 0.564 RESID 53 (A): N 119.025 119.025 120.360 -1.335 RESID 53 (A): HA 4.054 4.054 3.930 0.124 RESID 53 (A): CA 55.094 55.094 55.108 -0.013 RESID 53 (A): CB 17.597 17.597 18.099 -0.503 RESID 53 (A): H 7.418 7.418 8.061 -0.643 RESID 54 (R): N 116.311 116.311 116.772 -0.461 RESID 54 (R): HA 4.136 4.136 4.144 -0.008 RESID 54 (R): CA 58.686 58.686 58.452 0.234 RESID 54 (R): CB 30.440 30.440 30.384 0.056 RESID 54 (R): H 7.316 7.316 7.813 -0.497 RESID 55 (F): N 122.048 122.048 120.364 1.684 RESID 55 (F): HA 4.033 4.033 4.435 -0.402 RESID 55 (F): CA 60.786 60.786 59.208 1.578 RESID 55 (F): CB 40.056 40.056 39.804 0.252 RESID 55 (F): H 8.729 8.729 7.966 0.763 RESID 56 (L): N 116.538 116.538 121.315 -4.777 RESID 56 (L): HA 4.043 4.043 3.977 0.066 RESID 56 (L): CA 55.717 55.717 57.701 -1.984 RESID 56 (L): CB 42.035 42.035 41.019 1.016 RESID 56 (L): H 8.133 8.133 8.308 -0.175 RESID 57 (E): N 118.454 118.454 116.445 2.009 RESID 57 (E): HA 4.104 4.104 4.173 -0.069 RESID 57 (E): CA 57.554 57.554 56.686 0.868 RESID 57 (E): CB 30.026 30.026 29.649 0.377 RESID 57 (E): H 7.479 7.479 7.934 -0.455 RESID 58 (N): N 116.134 116.134 119.666 -3.532 RESID 58 (N): HA 4.906 4.906 4.987 -0.081 RESID 58 (N): CA 51.164 51.164 50.221 0.944 RESID 58 (N): CB 38.811 38.811 38.862 -0.051 RESID 58 (N): H 7.722 7.722 7.646 0.076 RESID 59 (P): HA 4.090 4.090 4.245 -0.155 RESID 59 (P): CA 63.883 63.883 63.404 0.479 RESID 59 (P): CB 31.856 31.856 29.936 1.920 RESID 60 (A): N 123.290 123.290 127.278 -3.988 RESID 60 (A): HA 4.196 4.196 4.321 -0.125 RESID 60 (A): CA 52.877 52.877 52.750 0.127 RESID 60 (A): CB 18.898 18.898 20.070 -1.172 RESID 60 (A): H 7.995 7.995 7.954 0.041 RESID 61 (D): N 118.409 118.409 120.131 -1.722 RESID 61 (D): HA 4.575 4.575 4.461 0.114 RESID 61 (D): CA 54.274 54.274 56.805 -2.531 RESID 61 (D): CB 40.887 40.887 41.360 -0.473 RESID 61 (D): H 7.985 7.985 8.426 -0.441 RESID 62 (L): N 121.754 121.754 116.851 4.903 RESID 62 (L): HA 4.170 4.170 4.219 -0.049 RESID 62 (L): CA 55.673 55.673 57.113 -1.440 RESID 62 (L): CB 41.992 41.992 41.273 0.719 RESID 62 (L): H 7.921 7.921 8.192 -0.271 N HA C CA CB H RESID 3 (M): 4.219 -1.047 ----- -0.361 -1.910 0.196 RESID 4 (I): 4.047 -0.180 ----- -2.347 -0.030 0.337 RESID 5 (T): -1.011 0.009 ----- -1.536 29.787 -0.221 RESID 6 (S): -0.341 0.840 ----- -0.895 0.936 -0.242 RESID 7 (F): -2.658 0.266 ----- 0.271 3.130 0.673 RESID 8 (A): ----- 0.125 ----- 1.498 -0.005 ----- RESID 9 (N): -1.098 0.311 ----- -2.483 -0.616 0.064 RESID 10 (P): ----- -0.163 ----- -0.342 -0.069 ----- RESID 11 (R): -0.699 0.061 ----- -0.034 0.533 -0.651 RESID 12 (V): 3.895 -0.094 ----- -0.469 0.839 -0.698 RESID 13 (A): -2.513 -0.960 ----- -0.996 0.751 -1.060 RESID 14 (Q): -4.091 -0.356 ----- -0.506 0.205 -0.647 RESID 15 (A): -0.871 0.291 ----- -0.067 -0.204 -0.226 RESID 16 (F): 2.119 -0.831 ----- -1.589 -0.678 -0.454 RESID 17 (V): 5.319 -0.353 ----- 1.871 0.198 -0.019 RESID 18 (D): 0.560 0.017 ----- -0.198 -1.272 0.806 RESID 19 (Y): 3.479 0.016 ----- 0.547 -0.147 0.052 RESID 20 (M): 2.741 0.221 ----- -0.779 -3.411 0.931 RESID 21 (A): 1.995 -0.156 ----- 0.741 -0.983 0.137 RESID 22 (T): -1.285 0.101 ----- 0.018 0.442 -0.273 RESID 23 (Q): -0.345 -0.033 ----- -1.863 -0.388 -0.216 RESID 24 (G): -1.167 ----- ----- 0.422 ----- -0.158 RESID 25 (V): -0.330 -0.087 ----- 0.443 0.889 -0.468 RESID 26 (I): 0.706 -0.180 ----- -0.281 -0.603 0.593 RESID 27 (L): 2.650 0.445 ----- -0.452 0.242 -0.047 RESID 28 (T): -4.711 0.235 ----- -1.318 1.365 0.708 RESID 29 (I): -1.046 0.887 ----- -0.317 1.572 0.272 RESID 30 (Q): 3.453 0.206 ----- -0.599 1.486 0.970 RESID 31 (Q): 2.938 0.803 ----- -0.626 1.214 0.391 RESID 32 (H): -2.502 0.620 ----- -1.933 -0.126 0.261 RESID 33 (N): 3.905 0.313 ----- 0.479 0.031 0.269 RESID 34 (Q): 1.555 -0.304 ----- 0.730 0.265 -0.305 RESID 35 (S): 1.903 0.066 ----- -0.268 0.077 0.474 RESID 36 (D): 2.243 0.119 ----- 0.261 0.073 0.290 RESID 37 (V): -0.212 0.566 ----- 0.239 0.943 0.215 RESID 38 (W): 1.085 0.019 ----- 1.096 2.645 1.853 RESID 39 (L): 0.925 0.178 ----- -1.670 2.314 1.030 RESID 40 (A): 4.048 0.209 ----- 1.814 0.039 0.543 RESID 41 (D): -4.158 0.198 ----- -1.696 -1.496 -0.648 RESID 42 (E): -0.640 -0.348 ----- 0.010 -0.976 0.392 RESID 43 (S): 2.986 0.241 ----- -0.013 -0.150 -0.233 RESID 44 (Q): -0.279 0.248 ----- -1.924 -0.364 -0.263 RESID 45 (A): -0.608 -0.429 ----- 1.732 0.703 -0.338 RESID 46 (E): -1.338 0.059 ----- 0.169 -0.562 0.702 RESID 47 (R): 1.538 0.187 ----- -0.261 0.075 -0.030 RESID 48 (V): 1.708 0.051 ----- 0.634 0.082 0.359 RESID 49 (R): -1.304 -0.030 ----- 0.914 -0.291 0.745 RESID 50 (A): 1.395 0.217 ----- -0.092 -0.004 0.054 RESID 51 (E): 0.043 0.479 ----- -0.344 1.052 0.461 RESID 52 (L): 1.839 -0.030 ----- -0.366 -0.540 0.564 RESID 53 (A): -1.335 0.124 ----- -0.013 -0.503 -0.643 RESID 54 (R): -0.461 -0.008 ----- 0.234 0.056 -0.497 RESID 55 (F): 1.684 -0.402 ----- 1.578 0.252 0.763 RESID 56 (L): -4.777 0.066 ----- -1.984 1.016 -0.175 RESID 57 (E): 2.009 -0.069 ----- 0.868 0.377 -0.455 RESID 58 (N): -3.532 -0.081 ----- 0.944 -0.051 0.076 RESID 59 (P): ----- -0.155 ----- 0.479 1.920 ----- RESID 60 (A): -3.988 -0.125 ----- 0.127 -1.172 0.041 RESID 61 (D): -1.722 0.114 ----- -2.531 -0.473 -0.441 RESID 62 (L): 4.903 -0.049 ----- -1.440 0.719 -0.271 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 58 Average Difference: -0.365 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 62 Average Difference: -0.051 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 61 Average Difference: 0.252 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 4.010 ppm Count: 60 Average Difference: -0.708 +/- 3.980 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 58 Average Difference: -0.107 +/- 0.543 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.587 -1.714 RESID 2 (L): HA 4.840 4.840 4.711 0.129 RESID 2 (L): CA 53.699 53.699 54.531 -0.832 RESID 2 (L): CB 46.543 46.543 43.168 3.375 RESID 2 (L): H 8.977 8.977 8.327 0.650 RESID 3 (M): N 128.873 128.873 124.596 4.277 RESID 3 (M): HA 3.402 3.402 4.444 -1.042 RESID 3 (M): CA 55.648 55.648 55.946 -0.298 RESID 3 (M): CB 31.068 31.068 32.947 -1.879 RESID 3 (M): H 8.669 8.669 8.485 0.184 RESID 4 (I): N 127.600 127.600 123.085 4.515 RESID 4 (I): HA 3.923 3.923 4.051 -0.128 RESID 4 (I): CA 59.664 59.664 62.008 -2.344 RESID 4 (I): CB 37.874 37.874 37.858 0.016 RESID 4 (I): H 8.843 8.843 8.493 0.350 RESID 5 (T): N 109.859 109.859 110.791 -0.932 RESID 5 (T): HA 4.232 4.232 4.235 -0.003 RESID 5 (T): CA 60.044 60.044 61.452 -1.408 RESID 5 (T): CB 98.915 98.915 68.699 30.216 RESID 5 (T): H 7.255 7.255 7.458 -0.203 RESID 6 (S): N 116.037 116.037 116.239 -0.202 RESID 6 (S): HA 5.353 5.353 4.503 0.850 RESID 6 (S): CA 56.774 56.774 57.729 -0.955 RESID 6 (S): CB 64.813 64.813 63.813 1.000 RESID 6 (S): H 7.717 7.717 7.980 -0.263 RESID 7 (F): N 121.810 121.810 124.791 -2.981 RESID 7 (F): HA 4.911 4.911 4.640 0.271 RESID 7 (F): CA 56.763 56.763 56.311 0.452 RESID 7 (F): CB 43.423 43.423 40.199 3.224 RESID 7 (F): H 8.928 8.928 8.232 0.696 RESID 8 (A): HA 4.595 4.595 4.504 0.091 RESID 8 (A): CA 53.578 53.578 51.957 1.621 RESID 8 (A): CB 19.050 19.050 19.106 -0.056 RESID 9 (N): N 116.543 116.543 117.427 -0.884 RESID 9 (N): HA 5.250 5.250 4.904 0.346 RESID 9 (N): CA 49.672 49.672 52.356 -2.684 RESID 9 (N): CB 39.758 39.758 40.322 -0.563 RESID 9 (N): H 8.133 8.133 8.047 0.086 RESID 10 (P): HA 4.338 4.338 4.481 -0.143 RESID 10 (P): CA 64.578 64.578 65.028 -0.450 RESID 10 (P): CB 32.355 32.355 32.210 0.145 RESID 11 (R): N 118.730 118.730 119.759 -1.029 RESID 11 (R): HA 4.154 4.154 4.044 0.110 RESID 11 (R): CA 58.851 58.851 59.639 -0.788 RESID 11 (R): CB 29.603 29.603 29.229 0.374 RESID 11 (R): H 8.091 8.091 8.729 -0.638 RESID 12 (V): N 122.396 122.396 119.210 3.186 RESID 12 (V): HA 3.635 3.635 3.669 -0.034 RESID 12 (V): CA 65.532 65.532 65.472 0.060 RESID 12 (V): CB 31.762 31.762 31.171 0.591 RESID 12 (V): H 7.235 7.235 7.896 -0.661 RESID 13 (A): N 119.674 119.674 122.202 -2.528 RESID 13 (A): HA 3.124 3.124 4.089 -0.965 RESID 13 (A): CA 54.715 54.715 55.769 -1.054 RESID 13 (A): CB 18.757 18.757 18.040 0.717 RESID 13 (A): H 6.857 6.857 7.740 -0.883 RESID 14 (Q): N 115.202 115.202 119.203 -4.001 RESID 14 (Q): HA 3.683 3.683 4.022 -0.339 RESID 14 (Q): CA 57.788 57.788 58.237 -0.449 RESID 14 (Q): CB 28.407 28.407 28.193 0.214 RESID 14 (Q): H 7.800 7.800 8.375 -0.575 RESID 15 (A): N 121.416 121.416 122.496 -1.080 RESID 15 (A): HA 4.297 4.297 4.031 0.266 RESID 15 (A): CA 54.990 54.990 55.099 -0.109 RESID 15 (A): CB 17.736 17.736 17.953 -0.217 RESID 15 (A): H 7.882 7.882 7.957 -0.075 RESID 16 (F): N 120.765 120.765 118.472 2.293 RESID 16 (F): HA 3.612 3.612 4.456 -0.844 RESID 16 (F): CA 61.141 61.141 62.986 -1.845 RESID 16 (F): CB 38.658 38.658 39.147 -0.489 RESID 16 (F): H 8.150 8.150 8.674 -0.524 RESID 17 (V): N 120.622 120.622 117.881 2.741 RESID 17 (V): HA 3.211 3.211 3.517 -0.306 RESID 17 (V): CA 67.635 67.635 66.295 1.340 RESID 17 (V): CB 31.503 31.503 31.551 -0.048 RESID 17 (V): H 8.193 8.193 8.269 -0.076 RESID 18 (D): N 123.142 123.142 121.957 1.185 RESID 18 (D): HA 4.393 4.393 4.368 0.025 RESID 18 (D): CA 57.549 57.549 57.514 0.035 RESID 18 (D): CB 39.822 39.822 40.843 -1.021 RESID 18 (D): H 9.093 9.093 8.081 1.012 RESID 19 (Y): N 122.100 122.100 118.458 3.642 RESID 19 (Y): HA 4.389 4.389 4.249 0.140 RESID 19 (Y): CA 60.794 60.794 60.238 0.556 RESID 19 (Y): CB 37.987 37.987 37.880 0.107 RESID 19 (Y): H 8.142 8.142 8.025 0.117 RESID 20 (M): N 119.265 119.265 118.438 0.827 RESID 20 (M): HA 3.987 3.987 3.826 0.161 RESID 20 (M): CA 56.147 56.147 57.053 -0.906 RESID 20 (M): CB 28.818 28.818 32.219 -3.401 RESID 20 (M): H 8.421 8.421 7.297 1.124 RESID 21 (A): N 124.076 124.076 121.118 2.958 RESID 21 (A): HA 4.095 4.095 4.226 -0.131 RESID 21 (A): CA 55.540 55.540 54.796 0.744 RESID 21 (A): CB 17.316 17.316 18.204 -0.888 RESID 21 (A): H 8.107 8.107 7.704 0.403 RESID 22 (T): N 111.538 111.538 111.984 -0.446 RESID 22 (T): HA 4.236 4.236 4.082 0.154 RESID 22 (T): CA 64.631 64.631 64.817 -0.186 RESID 22 (T): CB 69.311 69.311 68.575 0.736 RESID 22 (T): H 7.590 7.590 7.855 -0.265 RESID 23 (Q): N 118.055 118.055 118.160 -0.105 RESID 23 (Q): HA 4.361 4.361 4.372 -0.011 RESID 23 (Q): CA 53.733 53.733 55.706 -1.973 RESID 23 (Q): CB 28.847 28.847 28.837 0.010 RESID 23 (Q): H 7.219 7.219 7.849 -0.630 RESID 24 (G): N 106.367 106.367 107.096 -0.729 RESID 24 (G): CA 45.484 45.484 45.166 0.318 RESID 24 (G): H 7.641 7.641 7.950 -0.309 RESID 25 (V): N 120.869 120.869 122.281 -1.412 RESID 25 (V): HA 4.262 4.262 4.325 -0.063 RESID 25 (V): CA 60.880 60.880 60.794 0.086 RESID 25 (V): CB 33.830 33.830 32.060 1.770 RESID 25 (V): H 7.664 7.664 7.835 -0.171 RESID 26 (I): N 128.372 128.372 128.488 -0.116 RESID 26 (I): HA 3.923 3.923 4.107 -0.184 RESID 26 (I): CA 59.995 59.995 60.286 -0.291 RESID 26 (I): CB 36.936 36.936 37.579 -0.643 RESID 26 (I): H 9.003 9.003 8.494 0.509 RESID 27 (L): N 130.068 130.068 126.882 3.186 RESID 27 (L): HA 5.214 5.214 4.708 0.506 RESID 27 (L): CA 53.023 53.023 53.520 -0.497 RESID 27 (L): CB 44.804 44.804 44.223 0.581 RESID 27 (L): H 8.291 8.291 8.237 0.054 RESID 28 (T): N 111.171 111.171 115.364 -4.193 RESID 28 (T): HA 4.763 4.763 4.558 0.205 RESID 28 (T): CA 60.132 60.132 61.456 -1.324 RESID 28 (T): CB 71.760 71.760 70.499 1.261 RESID 28 (T): H 8.948 8.948 8.189 0.759 RESID 29 (I): N 121.390 121.390 121.677 -0.287 RESID 29 (I): HA 5.310 5.310 4.400 0.910 RESID 29 (I): CA 59.908 59.908 60.288 -0.379 RESID 29 (I): CB 40.768 40.768 39.770 0.998 RESID 29 (I): H 8.713 8.713 8.378 0.335 RESID 30 (Q): N 127.776 127.776 124.213 3.563 RESID 30 (Q): HA 4.772 4.772 4.558 0.214 RESID 30 (Q): CA 54.629 54.629 55.229 -0.600 RESID 30 (Q): CB 31.309 31.309 29.659 1.650 RESID 30 (Q): H 9.518 9.518 8.501 1.017 RESID 31 (Q): N 125.893 125.893 123.671 2.222 RESID 31 (Q): HA 5.263 5.263 4.506 0.757 RESID 31 (Q): CA 55.010 55.010 55.539 -0.529 RESID 31 (Q): CB 30.396 30.396 29.116 1.280 RESID 31 (Q): H 9.029 9.029 8.693 0.336 RESID 32 (H): N 121.451 121.451 124.290 -2.839 RESID 32 (H): HA 4.966 4.966 4.362 0.604 RESID 32 (H): CA 54.514 54.514 56.419 -1.905 RESID 32 (H): CB 30.661 30.661 30.693 -0.032 RESID 32 (H): H 8.912 8.912 8.654 0.258 RESID 33 (N): N 121.954 121.954 118.579 3.375 RESID 33 (N): HA 5.200 5.200 4.885 0.315 RESID 33 (N): CA 53.106 53.106 53.276 -0.170 RESID 33 (N): CB 40.448 40.448 40.002 0.447 RESID 33 (N): H 8.940 8.940 8.542 0.398 RESID 34 (Q): N 123.175 123.175 121.628 1.547 RESID 34 (Q): HA 4.619 4.619 4.610 0.009 RESID 34 (Q): CA 55.582 55.582 55.516 0.066 RESID 34 (Q): CB 32.175 32.175 30.757 1.418 RESID 34 (Q): H 8.648 8.648 8.547 0.101 RESID 35 (S): N 118.568 118.568 120.316 -1.748 RESID 35 (S): HA 4.784 4.784 4.701 0.083 RESID 35 (S): CA 57.693 57.693 57.827 -0.134 RESID 35 (S): CB 64.218 64.218 63.295 0.923 RESID 35 (S): H 8.744 8.744 8.656 0.088 RESID 36 (D): N 127.988 127.988 125.734 2.254 RESID 36 (D): HA 4.987 4.987 4.733 0.254 RESID 36 (D): CA 54.132 54.132 54.073 0.059 RESID 36 (D): CB 41.904 41.904 41.794 0.110 RESID 36 (D): H 8.909 8.909 8.598 0.311 RESID 37 (V): N 122.751 122.751 124.441 -1.690 RESID 37 (V): HA 4.977 4.977 4.427 0.550 RESID 37 (V): CA 61.821 61.821 61.713 0.108 RESID 37 (V): CB 33.099 33.099 32.281 0.818 RESID 37 (V): H 8.691 8.691 8.418 0.273 RESID 38 (W): N 128.913 128.913 127.541 1.372 RESID 38 (W): HA 5.082 5.082 5.002 0.080 RESID 38 (W): CA 56.773 56.773 55.434 1.339 RESID 38 (W): CB 32.208 32.208 29.476 2.732 RESID 38 (W): H 9.644 9.644 7.817 1.827 RESID 39 (L): N 122.523 122.523 121.926 0.597 RESID 39 (L): HA 4.851 4.851 4.676 0.175 RESID 39 (L): CA 53.407 53.407 54.976 -1.569 RESID 39 (L): CB 46.898 46.898 44.570 2.328 RESID 39 (L): H 9.378 9.378 8.333 1.045 RESID 40 (A): N 129.759 129.759 125.616 4.143 RESID 40 (A): HA 4.578 4.578 4.411 0.167 RESID 40 (A): CA 54.291 54.291 52.781 1.510 RESID 40 (A): CB 19.036 19.036 19.082 -0.046 RESID 40 (A): H 8.806 8.806 8.430 0.376 RESID 41 (D): N 115.611 115.611 119.856 -4.245 RESID 41 (D): HA 4.825 4.825 4.711 0.114 RESID 41 (D): CA 52.017 52.017 53.183 -1.166 RESID 41 (D): CB 38.617 38.617 40.043 -1.426 RESID 41 (D): H 7.774 7.774 8.289 -0.515 RESID 42 (E): N 123.031 123.031 125.335 -2.304 RESID 42 (E): HA 3.634 3.634 3.969 -0.335 RESID 42 (E): CA 59.689 59.689 59.270 0.419 RESID 42 (E): CB 28.633 28.633 29.649 -1.016 RESID 42 (E): H 8.508 8.508 8.363 0.145 RESID 43 (S): N 116.358 116.358 114.325 2.033 RESID 43 (S): HA 4.373 4.373 4.187 0.186 RESID 43 (S): CA 61.171 61.171 61.251 -0.080 RESID 43 (S): CB 62.526 62.526 62.982 -0.456 RESID 43 (S): H 8.325 8.325 8.127 0.198 RESID 44 (Q): N 118.846 118.846 118.566 0.280 RESID 44 (Q): HA 4.662 4.662 4.395 0.267 RESID 44 (Q): CA 54.473 54.473 56.475 -2.002 RESID 44 (Q): CB 28.135 28.135 28.764 -0.628 RESID 44 (Q): H 7.741 7.741 7.946 -0.205 RESID 45 (A): N 122.785 122.785 123.425 -0.640 RESID 45 (A): HA 3.550 3.550 3.959 -0.409 RESID 45 (A): CA 56.963 56.963 55.242 1.721 RESID 45 (A): CB 18.797 18.797 18.072 0.725 RESID 45 (A): H 7.567 7.567 7.928 -0.361 RESID 46 (E): N 116.794 116.794 117.649 -0.855 RESID 46 (E): HA 4.032 4.032 3.956 0.076 RESID 46 (E): CA 59.820 59.820 59.644 0.176 RESID 46 (E): CB 28.688 28.688 29.251 -0.563 RESID 46 (E): H 8.686 8.686 8.085 0.601 RESID 47 (R): N 122.101 122.101 120.376 1.725 RESID 47 (R): HA 4.245 4.245 4.081 0.164 RESID 47 (R): CA 58.813 58.813 59.172 -0.359 RESID 47 (R): CB 30.066 30.066 29.841 0.225 RESID 47 (R): H 8.042 8.042 7.594 0.448 RESID 48 (V): N 118.395 118.395 116.568 1.827 RESID 48 (V): HA 3.650 3.650 3.573 0.077 RESID 48 (V): CA 66.962 66.962 66.364 0.598 RESID 48 (V): CB 31.254 31.254 31.245 0.009 RESID 48 (V): H 8.466 8.466 8.112 0.354 RESID 49 (R): N 119.126 119.126 120.353 -1.227 RESID 49 (R): HA 3.871 3.871 3.907 -0.036 RESID 49 (R): CA 60.756 60.756 59.809 0.947 RESID 49 (R): CB 29.559 29.559 29.841 -0.282 RESID 49 (R): H 8.604 8.604 7.846 0.758 RESID 50 (A): N 123.287 123.287 121.905 1.382 RESID 50 (A): HA 4.274 4.274 4.058 0.216 RESID 50 (A): CA 55.122 55.122 55.227 -0.105 RESID 50 (A): CB 18.008 18.008 18.023 -0.015 RESID 50 (A): H 8.081 8.081 7.997 0.084 RESID 51 (E): N 118.576 118.576 118.535 0.041 RESID 51 (E): HA 4.449 4.449 3.990 0.459 RESID 51 (E): CA 58.341 58.341 58.667 -0.326 RESID 51 (E): CB 30.118 30.118 29.088 1.030 RESID 51 (E): H 8.386 8.386 7.925 0.461 RESID 52 (L): N 122.397 122.397 120.601 1.796 RESID 52 (L): HA 3.938 3.938 3.971 -0.033 RESID 52 (L): CA 57.745 57.745 58.178 -0.433 RESID 52 (L): CB 41.243 41.243 41.723 -0.480 RESID 52 (L): H 8.976 8.976 8.478 0.498 RESID 53 (A): N 119.025 119.025 120.591 -1.566 RESID 53 (A): HA 4.054 4.054 3.976 0.078 RESID 53 (A): CA 55.094 55.094 55.157 -0.063 RESID 53 (A): CB 17.597 17.597 18.126 -0.529 RESID 53 (A): H 7.418 7.418 8.096 -0.678 RESID 54 (R): N 116.311 116.311 117.862 -1.551 RESID 54 (R): HA 4.136 4.136 4.377 -0.241 RESID 54 (R): CA 58.686 58.686 58.312 0.374 RESID 54 (R): CB 30.440 30.440 30.301 0.139 RESID 54 (R): H 7.316 7.316 7.834 -0.518 RESID 55 (F): N 122.048 122.048 120.350 1.698 RESID 55 (F): HA 4.033 4.033 4.439 -0.406 RESID 55 (F): CA 60.786 60.786 60.332 0.454 RESID 55 (F): CB 40.056 40.056 39.704 0.352 RESID 55 (F): H 8.729 8.729 8.003 0.726 RESID 56 (L): N 116.538 116.538 120.696 -4.158 RESID 56 (L): HA 4.043 4.043 3.959 0.084 RESID 56 (L): CA 55.717 55.717 57.742 -2.025 RESID 56 (L): CB 42.035 42.035 41.889 0.145 RESID 56 (L): H 8.133 8.133 8.804 -0.671 RESID 57 (E): N 118.454 118.454 116.951 1.503 RESID 57 (E): HA 4.104 4.104 4.175 -0.071 RESID 57 (E): CA 57.554 57.554 56.838 0.716 RESID 57 (E): CB 30.026 30.026 29.757 0.269 RESID 57 (E): H 7.479 7.479 7.895 -0.416 RESID 58 (N): N 116.134 116.134 119.804 -3.670 RESID 58 (N): HA 4.906 4.906 5.009 -0.103 RESID 58 (N): CA 51.164 51.164 50.136 1.028 RESID 58 (N): CB 38.811 38.811 38.200 0.612 RESID 58 (N): H 7.722 7.722 7.907 -0.185 RESID 59 (P): HA 4.090 4.090 4.351 -0.261 RESID 59 (P): CA 63.883 63.883 63.297 0.586 RESID 59 (P): CB 31.856 31.856 30.422 1.434 RESID 60 (A): N 123.290 123.290 126.918 -3.628 RESID 60 (A): HA 4.196 4.196 4.288 -0.092 RESID 60 (A): CA 52.877 52.877 52.755 0.122 RESID 60 (A): CB 18.898 18.898 20.207 -1.309 RESID 60 (A): H 7.995 7.995 8.018 -0.023 RESID 61 (D): N 118.409 118.409 119.494 -1.085 RESID 61 (D): HA 4.575 4.575 4.594 -0.019 RESID 61 (D): CA 54.274 54.274 56.208 -1.934 RESID 61 (D): CB 40.887 40.887 42.490 -1.603 RESID 61 (D): H 7.985 7.985 7.909 0.076 RESID 62 (L): N 121.754 121.754 120.861 0.893 RESID 62 (L): HA 4.170 4.170 4.286 -0.116 RESID 62 (L): CA 55.673 55.673 55.804 -0.131 RESID 62 (L): CB 41.992 41.992 40.319 1.673 RESID 62 (L): H 7.921 7.921 7.888 0.033 N HA C CA CB H RESID 3 (M): 4.277 -1.042 ----- -0.298 -1.879 0.184 RESID 4 (I): 4.515 -0.128 ----- -2.344 0.016 0.350 RESID 5 (T): -0.932 -0.003 ----- -1.408 30.216 -0.203 RESID 6 (S): -0.202 0.850 ----- -0.955 1.000 -0.263 RESID 7 (F): -2.981 0.271 ----- 0.452 3.224 0.696 RESID 8 (A): ----- 0.091 ----- 1.621 -0.056 ----- RESID 9 (N): -0.884 0.346 ----- -2.684 -0.563 0.086 RESID 10 (P): ----- -0.143 ----- -0.450 0.145 ----- RESID 11 (R): -1.029 0.110 ----- -0.788 0.374 -0.638 RESID 12 (V): 3.186 -0.034 ----- 0.060 0.591 -0.661 RESID 13 (A): -2.528 -0.965 ----- -1.054 0.717 -0.883 RESID 14 (Q): -4.001 -0.339 ----- -0.449 0.214 -0.575 RESID 15 (A): -1.080 0.266 ----- -0.109 -0.217 -0.075 RESID 16 (F): 2.293 -0.844 ----- -1.845 -0.489 -0.524 RESID 17 (V): 2.741 -0.306 ----- 1.340 -0.048 -0.076 RESID 18 (D): 1.185 0.025 ----- 0.035 -1.021 1.012 RESID 19 (Y): 3.642 0.140 ----- 0.556 0.107 0.117 RESID 20 (M): 0.827 0.161 ----- -0.906 -3.401 1.124 RESID 21 (A): 2.958 -0.131 ----- 0.744 -0.888 0.403 RESID 22 (T): -0.446 0.154 ----- -0.186 0.736 -0.265 RESID 23 (Q): -0.105 -0.011 ----- -1.973 0.010 -0.630 RESID 24 (G): -0.729 ----- ----- 0.318 ----- -0.309 RESID 25 (V): -1.412 -0.063 ----- 0.086 1.770 -0.171 RESID 26 (I): -0.116 -0.184 ----- -0.291 -0.643 0.509 RESID 27 (L): 3.186 0.506 ----- -0.497 0.581 0.054 RESID 28 (T): -4.193 0.205 ----- -1.324 1.261 0.759 RESID 29 (I): -0.287 0.910 ----- -0.379 0.998 0.335 RESID 30 (Q): 3.563 0.214 ----- -0.600 1.650 1.017 RESID 31 (Q): 2.222 0.757 ----- -0.529 1.280 0.336 RESID 32 (H): -2.839 0.604 ----- -1.905 -0.032 0.258 RESID 33 (N): 3.375 0.315 ----- -0.170 0.447 0.398 RESID 34 (Q): 1.547 0.009 ----- 0.066 1.418 0.101 RESID 35 (S): -1.748 0.083 ----- -0.134 0.923 0.088 RESID 36 (D): 2.254 0.254 ----- 0.059 0.110 0.311 RESID 37 (V): -1.690 0.550 ----- 0.108 0.818 0.273 RESID 38 (W): 1.372 0.080 ----- 1.339 2.732 1.827 RESID 39 (L): 0.597 0.175 ----- -1.569 2.328 1.045 RESID 40 (A): 4.143 0.167 ----- 1.510 -0.046 0.376 RESID 41 (D): -4.245 0.114 ----- -1.166 -1.426 -0.515 RESID 42 (E): -2.304 -0.335 ----- 0.419 -1.016 0.145 RESID 43 (S): 2.033 0.186 ----- -0.080 -0.456 0.198 RESID 44 (Q): 0.280 0.267 ----- -2.002 -0.628 -0.205 RESID 45 (A): -0.640 -0.409 ----- 1.721 0.725 -0.361 RESID 46 (E): -0.855 0.076 ----- 0.176 -0.563 0.601 RESID 47 (R): 1.725 0.164 ----- -0.359 0.225 0.448 RESID 48 (V): 1.827 0.077 ----- 0.598 0.009 0.354 RESID 49 (R): -1.227 -0.036 ----- 0.947 -0.282 0.758 RESID 50 (A): 1.382 0.216 ----- -0.105 -0.015 0.084 RESID 51 (E): 0.041 0.459 ----- -0.326 1.030 0.461 RESID 52 (L): 1.796 -0.033 ----- -0.433 -0.480 0.498 RESID 53 (A): -1.566 0.078 ----- -0.063 -0.529 -0.678 RESID 54 (R): -1.551 -0.241 ----- 0.374 0.139 -0.518 RESID 55 (F): 1.698 -0.406 ----- 0.454 0.352 0.726 RESID 56 (L): -4.158 0.084 ----- -2.025 0.145 -0.671 RESID 57 (E): 1.503 -0.071 ----- 0.716 0.269 -0.416 RESID 58 (N): -3.670 -0.103 ----- 1.028 0.612 -0.185 RESID 59 (P): ----- -0.261 ----- 0.586 1.434 ----- RESID 60 (A): -3.628 -0.092 ----- 0.122 -1.309 -0.023 RESID 61 (D): -1.085 -0.019 ----- -1.934 -1.603 0.076 RESID 62 (L): 0.893 -0.116 ----- -0.131 1.673 0.033 DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 58 Average Difference: -0.124 +/- 2.373 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 62 Average Difference: -0.055 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 61 Average Difference: 0.277 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 4.079 ppm Count: 60 Average Difference: -0.768 +/- 4.040 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 58 Average Difference: -0.135 +/- 0.540 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.601 -1.728 RESID 2 (L): HA 4.840 4.840 4.761 0.079 RESID 2 (L): CA 53.699 53.699 54.647 -0.948 RESID 2 (L): CB 46.543 46.543 43.306 3.237 RESID 2 (L): H 8.977 8.977 8.313 0.664 RESID 3 (M): N 128.873 128.873 124.017 4.856 RESID 3 (M): HA 3.402 3.402 4.447 -1.045 RESID 3 (M): CA 55.648 55.648 55.911 -0.263 RESID 3 (M): CB 31.068 31.068 32.921 -1.853 RESID 3 (M): H 8.669 8.669 8.485 0.184 RESID 4 (I): N 127.600 127.600 123.744 3.856 RESID 4 (I): HA 3.923 3.923 4.102 -0.179 RESID 4 (I): CA 59.664 59.664 62.049 -2.385 RESID 4 (I): CB 37.874 37.874 37.937 -0.063 RESID 4 (I): H 8.843 8.843 8.504 0.339 RESID 5 (T): N 109.859 109.859 110.841 -0.982 RESID 5 (T): HA 4.232 4.232 4.244 -0.012 RESID 5 (T): CA 60.044 60.044 61.548 -1.504 RESID 5 (T): CB 98.915 98.915 69.197 29.718 RESID 5 (T): H 7.255 7.255 7.550 -0.295 RESID 6 (S): N 116.037 116.037 115.663 0.374 RESID 6 (S): HA 5.353 5.353 4.581 0.772 RESID 6 (S): CA 56.774 56.774 57.512 -0.738 RESID 6 (S): CB 64.813 64.813 64.709 0.104 RESID 6 (S): H 7.717 7.717 7.951 -0.234 RESID 7 (F): N 121.810 121.810 121.005 0.805 RESID 7 (F): HA 4.911 4.911 4.631 0.280 RESID 7 (F): CA 56.763 56.763 56.538 0.225 RESID 7 (F): CB 43.423 43.423 40.604 2.819 RESID 7 (F): H 8.928 8.928 8.102 0.826 RESID 8 (A): HA 4.595 4.595 4.523 0.072 RESID 8 (A): CA 53.578 53.578 51.940 1.638 RESID 8 (A): CB 19.050 19.050 19.026 0.024 RESID 9 (N): N 116.543 116.543 116.728 -0.185 RESID 9 (N): HA 5.250 5.250 4.958 0.292 RESID 9 (N): CA 49.672 49.672 52.009 -2.337 RESID 9 (N): CB 39.758 39.758 40.500 -0.742 RESID 9 (N): H 8.133 8.133 7.941 0.192 RESID 10 (P): HA 4.338 4.338 4.401 -0.063 RESID 10 (P): CA 64.578 64.578 65.225 -0.646 RESID 10 (P): CB 32.355 32.355 32.496 -0.141 RESID 11 (R): N 118.730 118.730 119.344 -0.614 RESID 11 (R): HA 4.154 4.154 4.080 0.074 RESID 11 (R): CA 58.851 58.851 59.480 -0.629 RESID 11 (R): CB 29.603 29.603 29.629 -0.026 RESID 11 (R): H 8.091 8.091 8.560 -0.469 RESID 12 (V): N 122.396 122.396 118.175 4.221 RESID 12 (V): HA 3.635 3.635 3.686 -0.051 RESID 12 (V): CA 65.532 65.532 65.604 -0.072 RESID 12 (V): CB 31.762 31.762 31.022 0.740 RESID 12 (V): H 7.235 7.235 7.877 -0.642 RESID 13 (A): N 119.674 119.674 121.448 -1.774 RESID 13 (A): HA 3.124 3.124 4.105 -0.981 RESID 13 (A): CA 54.715 54.715 55.613 -0.898 RESID 13 (A): CB 18.757 18.757 18.070 0.687 RESID 13 (A): H 6.857 6.857 7.588 -0.731 RESID 14 (Q): N 115.202 115.202 119.318 -4.116 RESID 14 (Q): HA 3.683 3.683 4.040 -0.357 RESID 14 (Q): CA 57.788 57.788 58.257 -0.469 RESID 14 (Q): CB 28.407 28.407 28.232 0.175 RESID 14 (Q): H 7.800 7.800 8.338 -0.538 RESID 15 (A): N 121.416 121.416 122.065 -0.649 RESID 15 (A): HA 4.297 4.297 4.015 0.282 RESID 15 (A): CA 54.990 54.990 55.123 -0.133 RESID 15 (A): CB 17.736 17.736 18.255 -0.519 RESID 15 (A): H 7.882 7.882 8.312 -0.430 RESID 16 (F): N 120.765 120.765 118.555 2.210 RESID 16 (F): HA 3.612 3.612 4.453 -0.841 RESID 16 (F): CA 61.141 61.141 62.646 -1.505 RESID 16 (F): CB 38.658 38.658 39.369 -0.711 RESID 16 (F): H 8.150 8.150 8.587 -0.437 RESID 17 (V): N 120.622 120.622 115.198 5.424 RESID 17 (V): HA 3.211 3.211 3.578 -0.367 RESID 17 (V): CA 67.635 67.635 66.124 1.511 RESID 17 (V): CB 31.503 31.503 31.459 0.044 RESID 17 (V): H 8.193 8.193 8.215 -0.022 RESID 18 (D): N 123.142 123.142 122.056 1.086 RESID 18 (D): HA 4.393 4.393 4.374 0.019 RESID 18 (D): CA 57.549 57.549 57.127 0.422 RESID 18 (D): CB 39.822 39.822 40.883 -1.061 RESID 18 (D): H 9.093 9.093 8.200 0.893 RESID 19 (Y): N 122.100 122.100 118.695 3.405 RESID 19 (Y): HA 4.389 4.389 4.382 0.007 RESID 19 (Y): CA 60.794 60.794 60.162 0.632 RESID 19 (Y): CB 37.987 37.987 38.032 -0.045 RESID 19 (Y): H 8.142 8.142 8.044 0.098 RESID 20 (M): N 119.265 119.265 116.334 2.931 RESID 20 (M): HA 3.987 3.987 3.854 0.133 RESID 20 (M): CA 56.147 56.147 56.755 -0.608 RESID 20 (M): CB 28.818 28.818 32.247 -3.429 RESID 20 (M): H 8.421 8.421 7.431 0.990 RESID 21 (A): N 124.076 124.076 122.272 1.804 RESID 21 (A): HA 4.095 4.095 4.250 -0.155 RESID 21 (A): CA 55.540 55.540 54.819 0.721 RESID 21 (A): CB 17.316 17.316 18.278 -0.962 RESID 21 (A): H 8.107 8.107 8.000 0.107 RESID 22 (T): N 111.538 111.538 112.866 -1.328 RESID 22 (T): HA 4.236 4.236 4.132 0.104 RESID 22 (T): CA 64.631 64.631 64.621 0.010 RESID 22 (T): CB 69.311 69.311 68.869 0.442 RESID 22 (T): H 7.590 7.590 7.890 -0.300 RESID 23 (Q): N 118.055 118.055 118.365 -0.310 RESID 23 (Q): HA 4.361 4.361 4.391 -0.030 RESID 23 (Q): CA 53.733 53.733 55.667 -1.934 RESID 23 (Q): CB 28.847 28.847 29.248 -0.401 RESID 23 (Q): H 7.219 7.219 7.453 -0.234 RESID 24 (G): N 106.367 106.367 107.581 -1.214 RESID 24 (G): CA 45.484 45.484 45.059 0.425 RESID 24 (G): H 7.641 7.641 7.795 -0.154 RESID 25 (V): N 120.869 120.869 121.272 -0.403 RESID 25 (V): HA 4.262 4.262 4.341 -0.079 RESID 25 (V): CA 60.880 60.880 60.646 0.234 RESID 25 (V): CB 33.830 33.830 33.060 0.770 RESID 25 (V): H 7.664 7.664 8.182 -0.518 RESID 26 (I): N 128.372 128.372 127.862 0.510 RESID 26 (I): HA 3.923 3.923 4.146 -0.223 RESID 26 (I): CA 59.995 59.995 60.238 -0.243 RESID 26 (I): CB 36.936 36.936 37.400 -0.464 RESID 26 (I): H 9.003 9.003 8.456 0.547 RESID 27 (L): N 130.068 130.068 126.335 3.733 RESID 27 (L): HA 5.214 5.214 4.656 0.558 RESID 27 (L): CA 53.023 53.023 53.977 -0.954 RESID 27 (L): CB 44.804 44.804 44.188 0.616 RESID 27 (L): H 8.291 8.291 8.326 -0.035 RESID 28 (T): N 111.171 111.171 116.300 -5.129 RESID 28 (T): HA 4.763 4.763 4.521 0.242 RESID 28 (T): CA 60.132 60.132 61.633 -1.501 RESID 28 (T): CB 71.760 71.760 70.106 1.655 RESID 28 (T): H 8.948 8.948 8.259 0.689 RESID 29 (I): N 121.390 121.390 123.549 -2.159 RESID 29 (I): HA 5.310 5.310 4.391 0.919 RESID 29 (I): CA 59.908 59.908 60.200 -0.291 RESID 29 (I): CB 40.768 40.768 39.012 1.756 RESID 29 (I): H 8.713 8.713 8.417 0.296 RESID 30 (Q): N 127.776 127.776 124.504 3.272 RESID 30 (Q): HA 4.772 4.772 4.542 0.230 RESID 30 (Q): CA 54.629 54.629 55.220 -0.591 RESID 30 (Q): CB 31.309 31.309 29.582 1.727 RESID 30 (Q): H 9.518 9.518 8.456 1.062 RESID 31 (Q): N 125.893 125.893 123.154 2.739 RESID 31 (Q): HA 5.263 5.263 4.510 0.753 RESID 31 (Q): CA 55.010 55.010 55.490 -0.480 RESID 31 (Q): CB 30.396 30.396 29.470 0.926 RESID 31 (Q): H 9.029 9.029 8.590 0.439 RESID 32 (H): N 121.451 121.451 124.078 -2.627 RESID 32 (H): HA 4.966 4.966 4.503 0.463 RESID 32 (H): CA 54.514 54.514 56.006 -1.492 RESID 32 (H): CB 30.661 30.661 30.881 -0.220 RESID 32 (H): H 8.912 8.912 8.492 0.420 RESID 33 (N): N 121.954 121.954 118.969 2.985 RESID 33 (N): HA 5.200 5.200 4.744 0.456 RESID 33 (N): CA 53.106 53.106 52.998 0.108 RESID 33 (N): CB 40.448 40.448 40.254 0.194 RESID 33 (N): H 8.940 8.940 8.850 0.090 RESID 34 (Q): N 123.175 123.175 123.998 -0.823 RESID 34 (Q): HA 4.619 4.619 4.426 0.193 RESID 34 (Q): CA 55.582 55.582 56.349 -0.767 RESID 34 (Q): CB 32.175 32.175 30.290 1.885 RESID 34 (Q): H 8.648 8.648 8.642 0.006 RESID 35 (S): N 118.568 118.568 121.549 -2.981 RESID 35 (S): HA 4.784 4.784 4.508 0.276 RESID 35 (S): CA 57.693 57.693 58.554 -0.861 RESID 35 (S): CB 64.218 64.218 63.416 0.802 RESID 35 (S): H 8.744 8.744 8.760 -0.016 RESID 36 (D): N 127.988 127.988 126.644 1.344 RESID 36 (D): HA 4.987 4.987 4.776 0.211 RESID 36 (D): CA 54.132 54.132 53.737 0.395 RESID 36 (D): CB 41.904 41.904 41.800 0.104 RESID 36 (D): H 8.909 8.909 8.383 0.526 RESID 37 (V): N 122.751 122.751 124.575 -1.824 RESID 37 (V): HA 4.977 4.977 4.448 0.529 RESID 37 (V): CA 61.821 61.821 61.273 0.548 RESID 37 (V): CB 33.099 33.099 31.742 1.357 RESID 37 (V): H 8.691 8.691 8.472 0.219 RESID 38 (W): N 128.913 128.913 127.570 1.343 RESID 38 (W): HA 5.082 5.082 4.998 0.084 RESID 38 (W): CA 56.773 56.773 55.464 1.309 RESID 38 (W): CB 32.208 32.208 29.453 2.756 RESID 38 (W): H 9.644 9.644 7.800 1.844 RESID 39 (L): N 122.523 122.523 122.263 0.260 RESID 39 (L): HA 4.851 4.851 4.665 0.186 RESID 39 (L): CA 53.407 53.407 54.978 -1.571 RESID 39 (L): CB 46.898 46.898 44.382 2.516 RESID 39 (L): H 9.378 9.378 8.356 1.022 RESID 40 (A): N 129.759 129.759 125.779 3.980 RESID 40 (A): HA 4.578 4.578 4.416 0.162 RESID 40 (A): CA 54.291 54.291 52.681 1.610 RESID 40 (A): CB 19.036 19.036 19.158 -0.122 RESID 40 (A): H 8.806 8.806 8.463 0.343 RESID 41 (D): N 115.611 115.611 119.386 -3.775 RESID 41 (D): HA 4.825 4.825 4.646 0.179 RESID 41 (D): CA 52.017 52.017 53.397 -1.380 RESID 41 (D): CB 38.617 38.617 39.706 -1.089 RESID 41 (D): H 7.774 7.774 8.385 -0.611 RESID 42 (E): N 123.031 123.031 124.755 -1.724 RESID 42 (E): HA 3.634 3.634 3.957 -0.323 RESID 42 (E): CA 59.689 59.689 59.609 0.080 RESID 42 (E): CB 28.633 28.633 29.650 -1.017 RESID 42 (E): H 8.508 8.508 8.340 0.168 RESID 43 (S): N 116.358 116.358 114.910 1.448 RESID 43 (S): HA 4.373 4.373 4.144 0.229 RESID 43 (S): CA 61.171 61.171 60.921 0.250 RESID 43 (S): CB 62.526 62.526 62.848 -0.322 RESID 43 (S): H 8.325 8.325 8.052 0.273 RESID 44 (Q): N 118.846 118.846 118.906 -0.060 RESID 44 (Q): HA 4.662 4.662 4.411 0.251 RESID 44 (Q): CA 54.473 54.473 56.348 -1.875 RESID 44 (Q): CB 28.135 28.135 28.548 -0.413 RESID 44 (Q): H 7.741 7.741 8.020 -0.279 RESID 45 (A): N 122.785 122.785 123.433 -0.648 RESID 45 (A): HA 3.550 3.550 3.963 -0.413 RESID 45 (A): CA 56.963 56.963 55.255 1.708 RESID 45 (A): CB 18.797 18.797 18.082 0.715 RESID 45 (A): H 7.567 7.567 7.905 -0.338 RESID 46 (E): N 116.794 116.794 118.067 -1.273 RESID 46 (E): HA 4.032 4.032 3.954 0.078 RESID 46 (E): CA 59.820 59.820 59.644 0.176 RESID 46 (E): CB 28.688 28.688 29.173 -0.485 RESID 46 (E): H 8.686 8.686 7.994 0.692 RESID 47 (R): N 122.101 122.101 120.292 1.809 RESID 47 (R): HA 4.245 4.245 4.056 0.189 RESID 47 (R): CA 58.813 58.813 59.103 -0.290 RESID 47 (R): CB 30.066 30.066 30.000 0.066 RESID 47 (R): H 8.042 8.042 8.069 -0.027 RESID 48 (V): N 118.395 118.395 116.874 1.521 RESID 48 (V): HA 3.650 3.650 3.666 -0.016 RESID 48 (V): CA 66.962 66.962 65.500 1.462 RESID 48 (V): CB 31.254 31.254 30.403 0.851 RESID 48 (V): H 8.466 8.466 8.089 0.377 RESID 49 (R): N 119.126 119.126 120.979 -1.853 RESID 49 (R): HA 3.871 3.871 3.925 -0.054 RESID 49 (R): CA 60.756 60.756 59.862 0.894 RESID 49 (R): CB 29.559 29.559 29.858 -0.299 RESID 49 (R): H 8.604 8.604 7.958 0.646 RESID 50 (A): N 123.287 123.287 121.816 1.471 RESID 50 (A): HA 4.274 4.274 4.051 0.223 RESID 50 (A): CA 55.122 55.122 55.241 -0.119 RESID 50 (A): CB 18.008 18.008 18.006 0.002 RESID 50 (A): H 8.081 8.081 8.025 0.056 RESID 51 (E): N 118.576 118.576 118.471 0.105 RESID 51 (E): HA 4.449 4.449 3.976 0.473 RESID 51 (E): CA 58.341 58.341 58.695 -0.354 RESID 51 (E): CB 30.118 30.118 29.098 1.020 RESID 51 (E): H 8.386 8.386 7.966 0.420 RESID 52 (L): N 122.397 122.397 120.639 1.758 RESID 52 (L): HA 3.938 3.938 3.983 -0.045 RESID 52 (L): CA 57.745 57.745 58.272 -0.527 RESID 52 (L): CB 41.243 41.243 41.727 -0.484 RESID 52 (L): H 8.976 8.976 8.391 0.585 RESID 53 (A): N 119.025 119.025 120.736 -1.711 RESID 53 (A): HA 4.054 4.054 3.930 0.124 RESID 53 (A): CA 55.094 55.094 55.229 -0.135 RESID 53 (A): CB 17.597 17.597 18.113 -0.516 RESID 53 (A): H 7.418 7.418 8.120 -0.702 RESID 54 (R): N 116.311 116.311 116.609 -0.298 RESID 54 (R): HA 4.136 4.136 4.366 -0.230 RESID 54 (R): CA 58.686 58.686 58.078 0.608 RESID 54 (R): CB 30.440 30.440 30.290 0.150 RESID 54 (R): H 7.316 7.316 7.844 -0.528 RESID 55 (F): N 122.048 122.048 120.378 1.670 RESID 55 (F): HA 4.033 4.033 4.447 -0.414 RESID 55 (F): CA 60.786 60.786 59.657 1.129 RESID 55 (F): CB 40.056 40.056 39.809 0.248 RESID 55 (F): H 8.729 8.729 7.800 0.929 RESID 56 (L): N 116.538 116.538 120.775 -4.237 RESID 56 (L): HA 4.043 4.043 3.925 0.118 RESID 56 (L): CA 55.717 55.717 57.788 -2.071 RESID 56 (L): CB 42.035 42.035 41.775 0.260 RESID 56 (L): H 8.133 8.133 8.854 -0.721 RESID 57 (E): N 118.454 118.454 116.878 1.576 RESID 57 (E): HA 4.104 4.104 4.171 -0.067 RESID 57 (E): CA 57.554 57.554 56.890 0.664 RESID 57 (E): CB 30.026 30.026 29.756 0.270 RESID 57 (E): H 7.479 7.479 7.902 -0.423 RESID 58 (N): N 116.134 116.134 119.781 -3.647 RESID 58 (N): HA 4.906 4.906 5.029 -0.123 RESID 58 (N): CA 51.164 51.164 50.226 0.938 RESID 58 (N): CB 38.811 38.811 38.347 0.464 RESID 58 (N): H 7.722 7.722 7.848 -0.126 RESID 59 (P): HA 4.090 4.090 4.326 -0.236 RESID 59 (P): CA 63.883 63.883 63.264 0.619 RESID 59 (P): CB 31.856 31.856 30.840 1.016 RESID 60 (A): N 123.290 123.290 127.448 -4.158 RESID 60 (A): HA 4.196 4.196 4.312 -0.116 RESID 60 (A): CA 52.877 52.877 52.711 0.166 RESID 60 (A): CB 18.898 18.898 20.120 -1.222 RESID 60 (A): H 7.995 7.995 7.912 0.083 RESID 61 (D): N 118.409 118.409 119.986 -1.577 RESID 61 (D): HA 4.575 4.575 4.546 0.029 RESID 61 (D): CA 54.274 54.274 55.762 -1.488 RESID 61 (D): CB 40.887 40.887 41.809 -0.922 RESID 61 (D): H 7.985 7.985 8.124 -0.139 RESID 62 (L): N 121.754 121.754 117.867 3.887 RESID 62 (L): HA 4.170 4.170 4.204 -0.034 RESID 62 (L): CA 55.673 55.673 56.807 -1.134 RESID 62 (L): CB 41.992 41.992 41.728 0.264 RESID 62 (L): H 7.921 7.921 8.184 -0.263 N HA C CA CB H RESID 3 (M): 4.856 -1.045 ----- -0.263 -1.853 0.184 RESID 4 (I): 3.856 -0.179 ----- -2.385 -0.063 0.339 RESID 5 (T): -0.982 -0.012 ----- -1.504 29.718 -0.295 RESID 6 (S): 0.374 0.772 ----- -0.738 0.104 -0.234 RESID 7 (F): 0.805 0.280 ----- 0.225 2.819 0.826 RESID 8 (A): ----- 0.072 ----- 1.638 0.024 ----- RESID 9 (N): -0.185 0.292 ----- -2.337 -0.742 0.192 RESID 10 (P): ----- -0.063 ----- -0.646 -0.141 ----- RESID 11 (R): -0.614 0.074 ----- -0.629 -0.026 -0.469 RESID 12 (V): 4.221 -0.051 ----- -0.072 0.740 -0.642 RESID 13 (A): -1.774 -0.981 ----- -0.898 0.687 -0.731 RESID 14 (Q): -4.116 -0.357 ----- -0.469 0.175 -0.538 RESID 15 (A): -0.649 0.282 ----- -0.133 -0.519 -0.430 RESID 16 (F): 2.210 -0.841 ----- -1.505 -0.711 -0.437 RESID 17 (V): 5.424 -0.367 ----- 1.511 0.044 -0.022 RESID 18 (D): 1.086 0.019 ----- 0.422 -1.061 0.893 RESID 19 (Y): 3.405 0.007 ----- 0.632 -0.045 0.098 RESID 20 (M): 2.931 0.133 ----- -0.608 -3.429 0.990 RESID 21 (A): 1.804 -0.155 ----- 0.721 -0.962 0.107 RESID 22 (T): -1.328 0.104 ----- 0.010 0.442 -0.300 RESID 23 (Q): -0.310 -0.030 ----- -1.934 -0.401 -0.234 RESID 24 (G): -1.214 ----- ----- 0.425 ----- -0.154 RESID 25 (V): -0.403 -0.079 ----- 0.234 0.770 -0.518 RESID 26 (I): 0.510 -0.223 ----- -0.243 -0.464 0.547 RESID 27 (L): 3.733 0.558 ----- -0.954 0.616 -0.035 RESID 28 (T): -5.129 0.242 ----- -1.501 1.655 0.689 RESID 29 (I): -2.159 0.919 ----- -0.291 1.756 0.296 RESID 30 (Q): 3.272 0.230 ----- -0.591 1.727 1.062 RESID 31 (Q): 2.739 0.753 ----- -0.480 0.926 0.439 RESID 32 (H): -2.627 0.463 ----- -1.492 -0.220 0.420 RESID 33 (N): 2.985 0.456 ----- 0.108 0.194 0.090 RESID 34 (Q): -0.823 0.193 ----- -0.767 1.885 0.006 RESID 35 (S): -2.981 0.276 ----- -0.861 0.802 -0.016 RESID 36 (D): 1.344 0.211 ----- 0.395 0.104 0.526 RESID 37 (V): -1.824 0.529 ----- 0.548 1.357 0.219 RESID 38 (W): 1.343 0.084 ----- 1.309 2.756 1.844 RESID 39 (L): 0.260 0.186 ----- -1.571 2.516 1.022 RESID 40 (A): 3.980 0.162 ----- 1.610 -0.122 0.343 RESID 41 (D): -3.775 0.179 ----- -1.380 -1.089 -0.611 RESID 42 (E): -1.724 -0.323 ----- 0.080 -1.017 0.168 RESID 43 (S): 1.448 0.229 ----- 0.250 -0.322 0.273 RESID 44 (Q): -0.060 0.251 ----- -1.875 -0.413 -0.279 RESID 45 (A): -0.648 -0.413 ----- 1.708 0.715 -0.338 RESID 46 (E): -1.273 0.078 ----- 0.176 -0.485 0.692 RESID 47 (R): 1.809 0.189 ----- -0.290 0.066 -0.027 RESID 48 (V): 1.521 -0.016 ----- 1.462 0.851 0.377 RESID 49 (R): -1.853 -0.054 ----- 0.894 -0.299 0.646 RESID 50 (A): 1.471 0.223 ----- -0.119 0.002 0.056 RESID 51 (E): 0.105 0.473 ----- -0.354 1.020 0.420 RESID 52 (L): 1.758 -0.045 ----- -0.527 -0.484 0.585 RESID 53 (A): -1.711 0.124 ----- -0.135 -0.516 -0.702 RESID 54 (R): -0.298 -0.230 ----- 0.608 0.150 -0.528 RESID 55 (F): 1.670 -0.414 ----- 1.129 0.248 0.929 RESID 56 (L): -4.237 0.118 ----- -2.071 0.260 -0.721 RESID 57 (E): 1.576 -0.067 ----- 0.664 0.270 -0.423 RESID 58 (N): -3.647 -0.123 ----- 0.938 0.464 -0.126 RESID 59 (P): ----- -0.236 ----- 0.619 1.016 ----- RESID 60 (A): -4.158 -0.116 ----- 0.166 -1.222 0.083 RESID 61 (D): -1.577 0.029 ----- -1.488 -0.922 -0.139 RESID 62 (L): 3.887 -0.034 ----- -1.134 0.264 -0.263 DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 58 Average Difference: -0.217 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 62 Average Difference: -0.055 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 61 Average Difference: 0.241 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 4.004 ppm Count: 60 Average Difference: -0.714 +/- 3.973 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 58 Average Difference: -0.117 +/- 0.540 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.585 -1.712 RESID 2 (L): HA 4.840 4.840 4.705 0.135 RESID 2 (L): CA 53.699 53.699 54.495 -0.796 RESID 2 (L): CB 46.543 46.543 43.220 3.323 RESID 2 (L): H 8.977 8.977 8.318 0.659 RESID 3 (M): N 128.873 128.873 124.567 4.306 RESID 3 (M): HA 3.402 3.402 4.444 -1.042 RESID 3 (M): CA 55.648 55.648 55.968 -0.320 RESID 3 (M): CB 31.068 31.068 32.968 -1.900 RESID 3 (M): H 8.669 8.669 8.476 0.193 RESID 4 (I): N 127.600 127.600 123.629 3.971 RESID 4 (I): HA 3.923 3.923 4.075 -0.152 RESID 4 (I): CA 59.664 59.664 62.057 -2.393 RESID 4 (I): CB 37.874 37.874 37.875 -0.001 RESID 4 (I): H 8.843 8.843 8.510 0.333 RESID 5 (T): N 109.859 109.859 110.695 -0.836 RESID 5 (T): HA 4.232 4.232 4.192 0.040 RESID 5 (T): CA 60.044 60.044 61.466 -1.422 RESID 5 (T): CB 98.915 98.915 69.258 29.657 RESID 5 (T): H 7.255 7.255 7.476 -0.221 RESID 6 (S): N 116.037 116.037 116.261 -0.224 RESID 6 (S): HA 5.353 5.353 4.627 0.726 RESID 6 (S): CA 56.774 56.774 57.323 -0.549 RESID 6 (S): CB 64.813 64.813 64.530 0.283 RESID 6 (S): H 7.717 7.717 7.896 -0.179 RESID 7 (F): N 121.810 121.810 121.866 -0.056 RESID 7 (F): HA 4.911 4.911 4.680 0.231 RESID 7 (F): CA 56.763 56.763 56.653 0.111 RESID 7 (F): CB 43.423 43.423 40.694 2.729 RESID 7 (F): H 8.928 8.928 8.184 0.744 RESID 8 (A): HA 4.595 4.595 4.540 0.055 RESID 8 (A): CA 53.578 53.578 51.991 1.587 RESID 8 (A): CB 19.050 19.050 19.144 -0.094 RESID 9 (N): N 116.543 116.543 117.480 -0.937 RESID 9 (N): HA 5.250 5.250 5.015 0.235 RESID 9 (N): CA 49.672 49.672 51.754 -2.082 RESID 9 (N): CB 39.758 39.758 40.687 -0.929 RESID 9 (N): H 8.133 8.133 8.021 0.112 RESID 10 (P): HA 4.338 4.338 4.470 -0.132 RESID 10 (P): CA 64.578 64.578 65.192 -0.614 RESID 10 (P): CB 32.355 32.355 32.117 0.238 RESID 11 (R): N 118.730 118.730 119.154 -0.424 RESID 11 (R): HA 4.154 4.154 4.059 0.095 RESID 11 (R): CA 58.851 58.851 59.336 -0.485 RESID 11 (R): CB 29.603 29.603 28.693 0.910 RESID 11 (R): H 8.091 8.091 8.711 -0.620 RESID 12 (V): N 122.396 122.396 120.116 2.280 RESID 12 (V): HA 3.635 3.635 3.709 -0.074 RESID 12 (V): CA 65.532 65.532 65.376 0.156 RESID 12 (V): CB 31.762 31.762 30.827 0.935 RESID 12 (V): H 7.235 7.235 7.854 -0.619 RESID 13 (A): N 119.674 119.674 122.307 -2.633 RESID 13 (A): HA 3.124 3.124 4.128 -1.004 RESID 13 (A): CA 54.715 54.715 55.775 -1.060 RESID 13 (A): CB 18.757 18.757 18.056 0.701 RESID 13 (A): H 6.857 6.857 7.903 -1.046 RESID 14 (Q): N 115.202 115.202 119.215 -4.013 RESID 14 (Q): HA 3.683 3.683 4.043 -0.360 RESID 14 (Q): CA 57.788 57.788 58.335 -0.547 RESID 14 (Q): CB 28.407 28.407 28.192 0.215 RESID 14 (Q): H 7.800 7.800 8.464 -0.664 RESID 15 (A): N 121.416 121.416 122.041 -0.625 RESID 15 (A): HA 4.297 4.297 4.012 0.285 RESID 15 (A): CA 54.990 54.990 55.047 -0.057 RESID 15 (A): CB 17.736 17.736 18.134 -0.398 RESID 15 (A): H 7.882 7.882 7.909 -0.027 RESID 16 (F): N 120.765 120.765 118.839 1.926 RESID 16 (F): HA 3.612 3.612 4.448 -0.836 RESID 16 (F): CA 61.141 61.141 62.625 -1.484 RESID 16 (F): CB 38.658 38.658 39.296 -0.638 RESID 16 (F): H 8.150 8.150 8.518 -0.368 RESID 17 (V): N 120.622 120.622 115.299 5.323 RESID 17 (V): HA 3.211 3.211 3.595 -0.384 RESID 17 (V): CA 67.635 67.635 65.778 1.857 RESID 17 (V): CB 31.503 31.503 31.334 0.169 RESID 17 (V): H 8.193 8.193 8.266 -0.073 RESID 18 (D): N 123.142 123.142 122.604 0.538 RESID 18 (D): HA 4.393 4.393 4.376 0.017 RESID 18 (D): CA 57.549 57.549 57.293 0.256 RESID 18 (D): CB 39.822 39.822 40.962 -1.141 RESID 18 (D): H 9.093 9.093 8.273 0.820 RESID 19 (Y): N 122.100 122.100 119.080 3.020 RESID 19 (Y): HA 4.389 4.389 4.344 0.045 RESID 19 (Y): CA 60.794 60.794 60.301 0.493 RESID 19 (Y): CB 37.987 37.987 38.128 -0.141 RESID 19 (Y): H 8.142 8.142 8.145 -0.003 RESID 20 (M): N 119.265 119.265 116.714 2.551 RESID 20 (M): HA 3.987 3.987 3.712 0.275 RESID 20 (M): CA 56.147 56.147 56.767 -0.620 RESID 20 (M): CB 28.818 28.818 32.224 -3.406 RESID 20 (M): H 8.421 8.421 7.535 0.886 RESID 21 (A): N 124.076 124.076 121.995 2.081 RESID 21 (A): HA 4.095 4.095 4.225 -0.130 RESID 21 (A): CA 55.540 55.540 54.873 0.667 RESID 21 (A): CB 17.316 17.316 18.261 -0.945 RESID 21 (A): H 8.107 8.107 7.990 0.117 RESID 22 (T): N 111.538 111.538 112.659 -1.121 RESID 22 (T): HA 4.236 4.236 4.142 0.094 RESID 22 (T): CA 64.631 64.631 64.524 0.107 RESID 22 (T): CB 69.311 69.311 68.858 0.453 RESID 22 (T): H 7.590 7.590 7.899 -0.309 RESID 23 (Q): N 118.055 118.055 118.513 -0.458 RESID 23 (Q): HA 4.361 4.361 4.401 -0.040 RESID 23 (Q): CA 53.733 53.733 55.603 -1.870 RESID 23 (Q): CB 28.847 28.847 29.454 -0.607 RESID 23 (Q): H 7.219 7.219 7.385 -0.166 RESID 24 (G): N 106.367 106.367 107.535 -1.168 RESID 24 (G): CA 45.484 45.484 45.052 0.432 RESID 24 (G): H 7.641 7.641 7.760 -0.119 RESID 25 (V): N 120.869 120.869 121.627 -0.758 RESID 25 (V): HA 4.262 4.262 4.337 -0.075 RESID 25 (V): CA 60.880 60.880 60.423 0.457 RESID 25 (V): CB 33.830 33.830 33.096 0.734 RESID 25 (V): H 7.664 7.664 8.167 -0.503 RESID 26 (I): N 128.372 128.372 127.988 0.384 RESID 26 (I): HA 3.923 3.923 4.124 -0.201 RESID 26 (I): CA 59.995 59.995 60.376 -0.381 RESID 26 (I): CB 36.936 36.936 37.567 -0.631 RESID 26 (I): H 9.003 9.003 8.464 0.539 RESID 27 (L): N 130.068 130.068 126.396 3.672 RESID 27 (L): HA 5.214 5.214 4.715 0.499 RESID 27 (L): CA 53.023 53.023 53.990 -0.967 RESID 27 (L): CB 44.804 44.804 44.211 0.593 RESID 27 (L): H 8.291 8.291 8.369 -0.078 RESID 28 (T): N 111.171 111.171 115.624 -4.453 RESID 28 (T): HA 4.763 4.763 4.533 0.230 RESID 28 (T): CA 60.132 60.132 61.515 -1.383 RESID 28 (T): CB 71.760 71.760 70.382 1.378 RESID 28 (T): H 8.948 8.948 8.245 0.703 RESID 29 (I): N 121.390 121.390 122.150 -0.760 RESID 29 (I): HA 5.310 5.310 4.431 0.879 RESID 29 (I): CA 59.908 59.908 60.218 -0.310 RESID 29 (I): CB 40.768 40.768 39.836 0.932 RESID 29 (I): H 8.713 8.713 8.395 0.318 RESID 30 (Q): N 127.776 127.776 124.184 3.592 RESID 30 (Q): HA 4.772 4.772 4.577 0.195 RESID 30 (Q): CA 54.629 54.629 55.280 -0.651 RESID 30 (Q): CB 31.309 31.309 29.747 1.562 RESID 30 (Q): H 9.518 9.518 8.537 0.981 RESID 31 (Q): N 125.893 125.893 123.687 2.206 RESID 31 (Q): HA 5.263 5.263 4.516 0.747 RESID 31 (Q): CA 55.010 55.010 55.464 -0.454 RESID 31 (Q): CB 30.396 30.396 28.924 1.472 RESID 31 (Q): H 9.029 9.029 8.712 0.317 RESID 32 (H): N 121.451 121.451 123.442 -1.991 RESID 32 (H): HA 4.966 4.966 4.403 0.563 RESID 32 (H): CA 54.514 54.514 56.558 -2.044 RESID 32 (H): CB 30.661 30.661 30.553 0.108 RESID 32 (H): H 8.912 8.912 8.554 0.358 RESID 33 (N): N 121.954 121.954 120.771 1.183 RESID 33 (N): HA 5.200 5.200 4.959 0.241 RESID 33 (N): CA 53.106 53.106 53.021 0.085 RESID 33 (N): CB 40.448 40.448 39.870 0.578 RESID 33 (N): H 8.940 8.940 8.552 0.388 RESID 34 (Q): N 123.175 123.175 122.195 0.980 RESID 34 (Q): HA 4.619 4.619 4.553 0.066 RESID 34 (Q): CA 55.582 55.582 55.458 0.124 RESID 34 (Q): CB 32.175 32.175 29.513 2.662 RESID 34 (Q): H 8.648 8.648 8.507 0.141 RESID 35 (S): N 118.568 118.568 119.933 -1.365 RESID 35 (S): HA 4.784 4.784 4.358 0.426 RESID 35 (S): CA 57.693 57.693 58.920 -1.227 RESID 35 (S): CB 64.218 64.218 63.510 0.708 RESID 35 (S): H 8.744 8.744 8.390 0.354 RESID 36 (D): N 127.988 127.988 127.440 0.548 RESID 36 (D): HA 4.987 4.987 4.846 0.141 RESID 36 (D): CA 54.132 54.132 53.962 0.170 RESID 36 (D): CB 41.904 41.904 41.992 -0.088 RESID 36 (D): H 8.909 8.909 8.268 0.640 RESID 37 (V): N 122.751 122.751 122.980 -0.229 RESID 37 (V): HA 4.977 4.977 4.416 0.561 RESID 37 (V): CA 61.821 61.821 61.640 0.181 RESID 37 (V): CB 33.099 33.099 32.222 0.877 RESID 37 (V): H 8.691 8.691 8.468 0.223 RESID 38 (W): N 128.913 128.913 127.670 1.243 RESID 38 (W): HA 5.082 5.082 5.064 0.018 RESID 38 (W): CA 56.773 56.773 55.737 1.036 RESID 38 (W): CB 32.208 32.208 29.587 2.621 RESID 38 (W): H 9.644 9.644 7.795 1.849 RESID 39 (L): N 122.523 122.523 121.303 1.220 RESID 39 (L): HA 4.851 4.851 4.667 0.184 RESID 39 (L): CA 53.407 53.407 55.118 -1.711 RESID 39 (L): CB 46.898 46.898 44.701 2.197 RESID 39 (L): H 9.378 9.378 8.346 1.032 RESID 40 (A): N 129.759 129.759 125.681 4.078 RESID 40 (A): HA 4.578 4.578 4.421 0.157 RESID 40 (A): CA 54.291 54.291 52.765 1.526 RESID 40 (A): CB 19.036 19.036 19.098 -0.062 RESID 40 (A): H 8.806 8.806 8.429 0.377 RESID 41 (D): N 115.611 115.611 119.489 -3.878 RESID 41 (D): HA 4.825 4.825 4.634 0.191 RESID 41 (D): CA 52.017 52.017 53.130 -1.113 RESID 41 (D): CB 38.617 38.617 39.628 -1.011 RESID 41 (D): H 7.774 7.774 8.349 -0.575 RESID 42 (E): N 123.031 123.031 124.878 -1.847 RESID 42 (E): HA 3.634 3.634 3.859 -0.225 RESID 42 (E): CA 59.689 59.689 59.615 0.074 RESID 42 (E): CB 28.633 28.633 29.639 -1.006 RESID 42 (E): H 8.508 8.508 8.234 0.274 RESID 43 (S): N 116.358 116.358 114.793 1.565 RESID 43 (S): HA 4.373 4.373 4.151 0.222 RESID 43 (S): CA 61.171 61.171 61.202 -0.030 RESID 43 (S): CB 62.526 62.526 63.012 -0.486 RESID 43 (S): H 8.325 8.325 7.926 0.399 RESID 44 (Q): N 118.846 118.846 118.767 0.079 RESID 44 (Q): HA 4.662 4.662 4.304 0.358 RESID 44 (Q): CA 54.473 54.473 56.248 -1.775 RESID 44 (Q): CB 28.135 28.135 28.275 -0.140 RESID 44 (Q): H 7.741 7.741 8.123 -0.382 RESID 45 (A): N 122.785 122.785 122.427 0.358 RESID 45 (A): HA 3.550 3.550 4.022 -0.472 RESID 45 (A): CA 56.963 56.963 55.164 1.799 RESID 45 (A): CB 18.797 18.797 18.340 0.457 RESID 45 (A): H 7.567 7.567 7.830 -0.263 RESID 46 (E): N 116.794 116.794 117.950 -1.156 RESID 46 (E): HA 4.032 4.032 4.049 -0.017 RESID 46 (E): CA 59.820 59.820 59.327 0.493 RESID 46 (E): CB 28.688 28.688 29.488 -0.801 RESID 46 (E): H 8.686 8.686 7.959 0.727 RESID 47 (R): N 122.101 122.101 120.209 1.892 RESID 47 (R): HA 4.245 4.245 4.076 0.169 RESID 47 (R): CA 58.813 58.813 58.995 -0.182 RESID 47 (R): CB 30.066 30.066 29.462 0.604 RESID 47 (R): H 8.042 8.042 8.147 -0.105 RESID 48 (V): N 118.395 118.395 117.472 0.923 RESID 48 (V): HA 3.650 3.650 3.897 -0.247 RESID 48 (V): CA 66.962 66.962 64.852 2.110 RESID 48 (V): CB 31.254 31.254 30.808 0.445 RESID 48 (V): H 8.466 8.466 8.445 0.021 RESID 49 (R): N 119.126 119.126 121.160 -2.034 RESID 49 (R): HA 3.871 3.871 3.969 -0.097 RESID 49 (R): CA 60.756 60.756 59.903 0.853 RESID 49 (R): CB 29.559 29.559 29.943 -0.384 RESID 49 (R): H 8.604 8.604 7.708 0.896 RESID 50 (A): N 123.287 123.287 121.912 1.375 RESID 50 (A): HA 4.274 4.274 4.148 0.126 RESID 50 (A): CA 55.122 55.122 55.191 -0.069 RESID 50 (A): CB 18.008 18.008 18.103 -0.095 RESID 50 (A): H 8.081 8.081 8.075 0.006 RESID 51 (E): N 118.576 118.576 118.774 -0.198 RESID 51 (E): HA 4.449 4.449 4.021 0.428 RESID 51 (E): CA 58.341 58.341 58.735 -0.394 RESID 51 (E): CB 30.118 30.118 29.230 0.888 RESID 51 (E): H 8.386 8.386 7.797 0.589 RESID 52 (L): N 122.397 122.397 120.606 1.791 RESID 52 (L): HA 3.938 3.938 4.079 -0.141 RESID 52 (L): CA 57.745 57.745 58.444 -0.699 RESID 52 (L): CB 41.243 41.243 41.761 -0.518 RESID 52 (L): H 8.976 8.976 8.451 0.525 RESID 53 (A): N 119.025 119.025 120.918 -1.893 RESID 53 (A): HA 4.054 4.054 3.980 0.074 RESID 53 (A): CA 55.094 55.094 55.153 -0.059 RESID 53 (A): CB 17.597 17.597 18.154 -0.557 RESID 53 (A): H 7.418 7.418 7.975 -0.557 RESID 54 (R): N 116.311 116.311 117.494 -1.183 RESID 54 (R): HA 4.136 4.136 4.202 -0.066 RESID 54 (R): CA 58.686 58.686 58.237 0.449 RESID 54 (R): CB 30.440 30.440 30.356 0.084 RESID 54 (R): H 7.316 7.316 7.809 -0.493 RESID 55 (F): N 122.048 122.048 121.096 0.952 RESID 55 (F): HA 4.033 4.033 4.394 -0.361 RESID 55 (F): CA 60.786 60.786 59.648 1.138 RESID 55 (F): CB 40.056 40.056 39.648 0.408 RESID 55 (F): H 8.729 8.729 7.975 0.754 RESID 56 (L): N 116.538 116.538 120.891 -4.353 RESID 56 (L): HA 4.043 4.043 3.907 0.136 RESID 56 (L): CA 55.717 55.717 57.815 -2.098 RESID 56 (L): CB 42.035 42.035 41.901 0.134 RESID 56 (L): H 8.133 8.133 8.856 -0.723 RESID 57 (E): N 118.454 118.454 116.815 1.639 RESID 57 (E): HA 4.104 4.104 4.160 -0.056 RESID 57 (E): CA 57.554 57.554 56.809 0.745 RESID 57 (E): CB 30.026 30.026 29.689 0.337 RESID 57 (E): H 7.479 7.479 8.000 -0.521 RESID 58 (N): N 116.134 116.134 119.812 -3.678 RESID 58 (N): HA 4.906 4.906 4.994 -0.088 RESID 58 (N): CA 51.164 51.164 50.177 0.987 RESID 58 (N): CB 38.811 38.811 38.984 -0.173 RESID 58 (N): H 7.722 7.722 7.768 -0.046 RESID 59 (P): HA 4.090 4.090 4.295 -0.205 RESID 59 (P): CA 63.883 63.883 63.352 0.531 RESID 59 (P): CB 31.856 31.856 30.778 1.078 RESID 60 (A): N 123.290 123.290 127.519 -4.229 RESID 60 (A): HA 4.196 4.196 4.324 -0.128 RESID 60 (A): CA 52.877 52.877 52.847 0.030 RESID 60 (A): CB 18.898 18.898 20.441 -1.543 RESID 60 (A): H 7.995 7.995 7.918 0.077 RESID 61 (D): N 118.409 118.409 119.069 -0.660 RESID 61 (D): HA 4.575 4.575 4.575 0.000 RESID 61 (D): CA 54.274 54.274 55.962 -1.688 RESID 61 (D): CB 40.887 40.887 41.822 -0.935 RESID 61 (D): H 7.985 7.985 8.156 -0.171 RESID 62 (L): N 121.754 121.754 118.585 3.169 RESID 62 (L): HA 4.170 4.170 4.208 -0.038 RESID 62 (L): CA 55.673 55.673 57.070 -1.397 RESID 62 (L): CB 41.992 41.992 41.422 0.570 RESID 62 (L): H 7.921 7.921 8.291 -0.370 N HA C CA CB H RESID 3 (M): 4.306 -1.042 ----- -0.320 -1.900 0.193 RESID 4 (I): 3.971 -0.152 ----- -2.393 -0.001 0.333 RESID 5 (T): -0.836 0.040 ----- -1.422 29.657 -0.221 RESID 6 (S): -0.224 0.726 ----- -0.549 0.283 -0.179 RESID 7 (F): -0.056 0.231 ----- 0.111 2.729 0.744 RESID 8 (A): ----- 0.055 ----- 1.587 -0.094 ----- RESID 9 (N): -0.937 0.235 ----- -2.082 -0.929 0.112 RESID 10 (P): ----- -0.132 ----- -0.614 0.238 ----- RESID 11 (R): -0.424 0.095 ----- -0.485 0.910 -0.620 RESID 12 (V): 2.280 -0.074 ----- 0.156 0.935 -0.619 RESID 13 (A): -2.633 -1.004 ----- -1.060 0.701 -1.046 RESID 14 (Q): -4.013 -0.360 ----- -0.547 0.215 -0.664 RESID 15 (A): -0.625 0.285 ----- -0.057 -0.398 -0.027 RESID 16 (F): 1.926 -0.836 ----- -1.484 -0.638 -0.368 RESID 17 (V): 5.323 -0.384 ----- 1.857 0.169 -0.073 RESID 18 (D): 0.538 0.017 ----- 0.256 -1.141 0.820 RESID 19 (Y): 3.020 0.045 ----- 0.493 -0.141 -0.003 RESID 20 (M): 2.551 0.275 ----- -0.620 -3.406 0.886 RESID 21 (A): 2.081 -0.130 ----- 0.667 -0.945 0.117 RESID 22 (T): -1.121 0.094 ----- 0.107 0.453 -0.309 RESID 23 (Q): -0.458 -0.040 ----- -1.870 -0.607 -0.166 RESID 24 (G): -1.168 ----- ----- 0.432 ----- -0.119 RESID 25 (V): -0.758 -0.075 ----- 0.457 0.734 -0.503 RESID 26 (I): 0.384 -0.201 ----- -0.381 -0.631 0.539 RESID 27 (L): 3.672 0.499 ----- -0.967 0.593 -0.078 RESID 28 (T): -4.453 0.230 ----- -1.383 1.378 0.703 RESID 29 (I): -0.760 0.879 ----- -0.310 0.932 0.318 RESID 30 (Q): 3.592 0.195 ----- -0.651 1.562 0.981 RESID 31 (Q): 2.206 0.747 ----- -0.454 1.472 0.317 RESID 32 (H): -1.991 0.563 ----- -2.044 0.108 0.358 RESID 33 (N): 1.183 0.241 ----- 0.085 0.578 0.388 RESID 34 (Q): 0.980 0.066 ----- 0.124 2.662 0.141 RESID 35 (S): -1.365 0.426 ----- -1.227 0.708 0.354 RESID 36 (D): 0.548 0.141 ----- 0.170 -0.088 0.640 RESID 37 (V): -0.229 0.561 ----- 0.181 0.877 0.223 RESID 38 (W): 1.243 0.018 ----- 1.036 2.621 1.849 RESID 39 (L): 1.220 0.184 ----- -1.711 2.197 1.032 RESID 40 (A): 4.078 0.157 ----- 1.526 -0.062 0.377 RESID 41 (D): -3.878 0.191 ----- -1.113 -1.011 -0.575 RESID 42 (E): -1.847 -0.225 ----- 0.074 -1.006 0.274 RESID 43 (S): 1.565 0.222 ----- -0.030 -0.486 0.399 RESID 44 (Q): 0.079 0.358 ----- -1.775 -0.140 -0.382 RESID 45 (A): 0.358 -0.472 ----- 1.799 0.457 -0.263 RESID 46 (E): -1.156 -0.017 ----- 0.493 -0.801 0.727 RESID 47 (R): 1.892 0.169 ----- -0.182 0.604 -0.105 RESID 48 (V): 0.923 -0.247 ----- 2.110 0.445 0.021 RESID 49 (R): -2.034 -0.097 ----- 0.853 -0.384 0.896 RESID 50 (A): 1.375 0.126 ----- -0.069 -0.095 0.006 RESID 51 (E): -0.198 0.428 ----- -0.394 0.888 0.589 RESID 52 (L): 1.791 -0.141 ----- -0.699 -0.518 0.525 RESID 53 (A): -1.893 0.074 ----- -0.059 -0.557 -0.557 RESID 54 (R): -1.183 -0.066 ----- 0.449 0.084 -0.493 RESID 55 (F): 0.952 -0.361 ----- 1.138 0.408 0.754 RESID 56 (L): -4.353 0.136 ----- -2.098 0.134 -0.723 RESID 57 (E): 1.639 -0.056 ----- 0.745 0.337 -0.521 RESID 58 (N): -3.678 -0.088 ----- 0.987 -0.173 -0.046 RESID 59 (P): ----- -0.205 ----- 0.531 1.078 ----- RESID 60 (A): -4.229 -0.128 ----- 0.030 -1.543 0.077 RESID 61 (D): -0.660 0.000 ----- -1.688 -0.935 -0.171 RESID 62 (L): 3.169 -0.038 ----- -1.397 0.570 -0.370 DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 58 Average Difference: -0.172 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 62 Average Difference: -0.046 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 61 Average Difference: 0.237 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 3.998 ppm Count: 60 Average Difference: -0.707 +/- 3.969 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 58 Average Difference: -0.123 +/- 0.545 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.282 -1.409 RESID 2 (L): HA 4.840 4.840 4.763 0.077 RESID 2 (L): CA 53.699 53.699 54.748 -1.049 RESID 2 (L): CB 46.543 46.543 43.577 2.966 RESID 2 (L): H 8.977 8.977 8.395 0.582 RESID 3 (M): N 128.873 128.873 124.243 4.630 RESID 3 (M): HA 3.402 3.402 4.395 -0.993 RESID 3 (M): CA 55.648 55.648 55.758 -0.110 RESID 3 (M): CB 31.068 31.068 32.759 -1.691 RESID 3 (M): H 8.669 8.669 8.504 0.165 RESID 4 (I): N 127.600 127.600 123.468 4.132 RESID 4 (I): HA 3.923 3.923 4.017 -0.094 RESID 4 (I): CA 59.664 59.664 61.683 -2.019 RESID 4 (I): CB 37.874 37.874 37.910 -0.036 RESID 4 (I): H 8.843 8.843 8.456 0.387 RESID 5 (T): N 109.859 109.859 110.204 -0.345 RESID 5 (T): HA 4.232 4.232 4.207 0.025 RESID 5 (T): CA 60.044 60.044 61.373 -1.329 RESID 5 (T): CB 98.915 98.915 68.712 30.203 RESID 5 (T): H 7.255 7.255 7.472 -0.217 RESID 6 (S): N 116.037 116.037 116.376 -0.339 RESID 6 (S): HA 5.353 5.353 4.510 0.843 RESID 6 (S): CA 56.774 56.774 57.722 -0.948 RESID 6 (S): CB 64.813 64.813 63.918 0.895 RESID 6 (S): H 7.717 7.717 7.971 -0.254 RESID 7 (F): N 121.810 121.810 124.534 -2.724 RESID 7 (F): HA 4.911 4.911 4.690 0.221 RESID 7 (F): CA 56.763 56.763 56.558 0.205 RESID 7 (F): CB 43.423 43.423 40.450 2.973 RESID 7 (F): H 8.928 8.928 8.265 0.663 RESID 8 (A): HA 4.595 4.595 4.492 0.103 RESID 8 (A): CA 53.578 53.578 51.912 1.666 RESID 8 (A): CB 19.050 19.050 19.025 0.025 RESID 9 (N): N 116.543 116.543 116.911 -0.368 RESID 9 (N): HA 5.250 5.250 5.022 0.228 RESID 9 (N): CA 49.672 49.672 51.396 -1.724 RESID 9 (N): CB 39.758 39.758 40.666 -0.908 RESID 9 (N): H 8.133 8.133 7.981 0.152 RESID 10 (P): HA 4.338 4.338 4.459 -0.121 RESID 10 (P): CA 64.578 64.578 65.390 -0.812 RESID 10 (P): CB 32.355 32.355 32.326 0.029 RESID 11 (R): N 118.730 118.730 119.497 -0.767 RESID 11 (R): HA 4.154 4.154 4.100 0.054 RESID 11 (R): CA 58.851 58.851 59.441 -0.590 RESID 11 (R): CB 29.603 29.603 29.266 0.337 RESID 11 (R): H 8.091 8.091 8.685 -0.594 RESID 12 (V): N 122.396 122.396 119.150 3.246 RESID 12 (V): HA 3.635 3.635 3.582 0.053 RESID 12 (V): CA 65.532 65.532 65.446 0.086 RESID 12 (V): CB 31.762 31.762 31.122 0.640 RESID 12 (V): H 7.235 7.235 7.916 -0.681 RESID 13 (A): N 119.674 119.674 122.310 -2.636 RESID 13 (A): HA 3.124 3.124 4.161 -1.037 RESID 13 (A): CA 54.715 54.715 55.759 -1.044 RESID 13 (A): CB 18.757 18.757 18.114 0.643 RESID 13 (A): H 6.857 6.857 7.643 -0.786 RESID 14 (Q): N 115.202 115.202 119.289 -4.087 RESID 14 (Q): HA 3.683 3.683 4.023 -0.340 RESID 14 (Q): CA 57.788 57.788 58.388 -0.600 RESID 14 (Q): CB 28.407 28.407 28.274 0.133 RESID 14 (Q): H 7.800 7.800 8.278 -0.478 RESID 15 (A): N 121.416 121.416 122.518 -1.102 RESID 15 (A): HA 4.297 4.297 4.016 0.281 RESID 15 (A): CA 54.990 54.990 55.075 -0.085 RESID 15 (A): CB 17.736 17.736 17.905 -0.169 RESID 15 (A): H 7.882 7.882 8.190 -0.308 RESID 16 (F): N 120.765 120.765 118.279 2.486 RESID 16 (F): HA 3.612 3.612 4.405 -0.793 RESID 16 (F): CA 61.141 61.141 62.700 -1.559 RESID 16 (F): CB 38.658 38.658 39.165 -0.507 RESID 16 (F): H 8.150 8.150 8.666 -0.516 RESID 17 (V): N 120.622 120.622 118.411 2.211 RESID 17 (V): HA 3.211 3.211 3.575 -0.364 RESID 17 (V): CA 67.635 67.635 66.751 0.884 RESID 17 (V): CB 31.503 31.503 31.653 -0.150 RESID 17 (V): H 8.193 8.193 8.290 -0.097 RESID 18 (D): N 123.142 123.142 121.719 1.423 RESID 18 (D): HA 4.393 4.393 4.372 0.021 RESID 18 (D): CA 57.549 57.549 57.921 -0.372 RESID 18 (D): CB 39.822 39.822 41.003 -1.181 RESID 18 (D): H 9.093 9.093 8.112 0.981 RESID 19 (Y): N 122.100 122.100 119.009 3.091 RESID 19 (Y): HA 4.389 4.389 4.327 0.062 RESID 19 (Y): CA 60.794 60.794 60.482 0.312 RESID 19 (Y): CB 37.987 37.987 38.195 -0.208 RESID 19 (Y): H 8.142 8.142 8.214 -0.072 RESID 20 (M): N 119.265 119.265 116.733 2.532 RESID 20 (M): HA 3.987 3.987 3.651 0.336 RESID 20 (M): CA 56.147 56.147 56.846 -0.699 RESID 20 (M): CB 28.818 28.818 32.143 -3.325 RESID 20 (M): H 8.421 8.421 7.609 0.812 RESID 21 (A): N 124.076 124.076 122.283 1.793 RESID 21 (A): HA 4.095 4.095 4.230 -0.135 RESID 21 (A): CA 55.540 55.540 55.007 0.534 RESID 21 (A): CB 17.316 17.316 18.249 -0.933 RESID 21 (A): H 8.107 8.107 7.860 0.247 RESID 22 (T): N 111.538 111.538 112.651 -1.113 RESID 22 (T): HA 4.236 4.236 4.113 0.123 RESID 22 (T): CA 64.631 64.631 65.007 -0.376 RESID 22 (T): CB 69.311 69.311 68.486 0.825 RESID 22 (T): H 7.590 7.590 7.837 -0.247 RESID 23 (Q): N 118.055 118.055 118.160 -0.105 RESID 23 (Q): HA 4.361 4.361 4.397 -0.036 RESID 23 (Q): CA 53.733 53.733 55.789 -2.056 RESID 23 (Q): CB 28.847 28.847 29.263 -0.416 RESID 23 (Q): H 7.219 7.219 7.810 -0.591 RESID 24 (G): N 106.367 106.367 107.586 -1.219 RESID 24 (G): CA 45.484 45.484 45.017 0.466 RESID 24 (G): H 7.641 7.641 7.812 -0.171 RESID 25 (V): N 120.869 120.869 120.752 0.117 RESID 25 (V): HA 4.262 4.262 4.317 -0.055 RESID 25 (V): CA 60.880 60.880 61.132 -0.252 RESID 25 (V): CB 33.830 33.830 33.075 0.755 RESID 25 (V): H 7.664 7.664 8.143 -0.479 RESID 26 (I): N 128.372 128.372 127.395 0.977 RESID 26 (I): HA 3.923 3.923 4.144 -0.221 RESID 26 (I): CA 59.995 59.995 60.316 -0.321 RESID 26 (I): CB 36.936 36.936 37.469 -0.533 RESID 26 (I): H 9.003 9.003 8.510 0.493 RESID 27 (L): N 130.068 130.068 126.464 3.604 RESID 27 (L): HA 5.214 5.214 4.694 0.520 RESID 27 (L): CA 53.023 53.023 53.846 -0.823 RESID 27 (L): CB 44.804 44.804 44.372 0.432 RESID 27 (L): H 8.291 8.291 8.296 -0.005 RESID 28 (T): N 111.171 111.171 115.267 -4.096 RESID 28 (T): HA 4.763 4.763 4.570 0.193 RESID 28 (T): CA 60.132 60.132 61.433 -1.301 RESID 28 (T): CB 71.760 71.760 70.510 1.250 RESID 28 (T): H 8.948 8.948 8.197 0.751 RESID 29 (I): N 121.390 121.390 121.663 -0.273 RESID 29 (I): HA 5.310 5.310 4.417 0.893 RESID 29 (I): CA 59.908 59.908 60.319 -0.411 RESID 29 (I): CB 40.768 40.768 39.784 0.984 RESID 29 (I): H 8.713 8.713 8.377 0.336 RESID 30 (Q): N 127.776 127.776 123.984 3.792 RESID 30 (Q): HA 4.772 4.772 4.567 0.205 RESID 30 (Q): CA 54.629 54.629 55.238 -0.609 RESID 30 (Q): CB 31.309 31.309 29.711 1.598 RESID 30 (Q): H 9.518 9.518 8.530 0.988 RESID 31 (Q): N 125.893 125.893 123.204 2.689 RESID 31 (Q): HA 5.263 5.263 4.480 0.783 RESID 31 (Q): CA 55.010 55.010 55.631 -0.621 RESID 31 (Q): CB 30.396 30.396 29.199 1.197 RESID 31 (Q): H 9.029 9.029 8.660 0.369 RESID 32 (H): N 121.451 121.451 123.646 -2.195 RESID 32 (H): HA 4.966 4.966 4.403 0.563 RESID 32 (H): CA 54.514 54.514 56.481 -1.967 RESID 32 (H): CB 30.661 30.661 30.584 0.077 RESID 32 (H): H 8.912 8.912 8.625 0.287 RESID 33 (N): N 121.954 121.954 117.787 4.167 RESID 33 (N): HA 5.200 5.200 4.789 0.411 RESID 33 (N): CA 53.106 53.106 53.257 -0.151 RESID 33 (N): CB 40.448 40.448 39.118 1.330 RESID 33 (N): H 8.940 8.940 8.535 0.405 RESID 34 (Q): N 123.175 123.175 119.417 3.758 RESID 34 (Q): HA 4.619 4.619 4.465 0.154 RESID 34 (Q): CA 55.582 55.582 56.508 -0.926 RESID 34 (Q): CB 32.175 32.175 29.597 2.578 RESID 34 (Q): H 8.648 8.648 8.530 0.118 RESID 35 (S): N 118.568 118.568 115.025 3.543 RESID 35 (S): HA 4.784 4.784 4.656 0.128 RESID 35 (S): CA 57.693 57.693 57.878 -0.185 RESID 35 (S): CB 64.218 64.218 64.088 0.130 RESID 35 (S): H 8.744 8.744 8.224 0.520 RESID 36 (D): N 127.988 127.988 126.172 1.816 RESID 36 (D): HA 4.987 4.987 4.999 -0.012 RESID 36 (D): CA 54.132 54.132 53.742 0.390 RESID 36 (D): CB 41.904 41.904 42.006 -0.102 RESID 36 (D): H 8.909 8.909 8.635 0.274 RESID 37 (V): N 122.751 122.751 121.950 0.801 RESID 37 (V): HA 4.977 4.977 4.435 0.542 RESID 37 (V): CA 61.821 61.821 61.770 0.051 RESID 37 (V): CB 33.099 33.099 32.284 0.815 RESID 37 (V): H 8.691 8.691 8.491 0.200 RESID 38 (W): N 128.913 128.913 127.568 1.345 RESID 38 (W): HA 5.082 5.082 5.046 0.036 RESID 38 (W): CA 56.773 56.773 55.650 1.123 RESID 38 (W): CB 32.208 32.208 29.632 2.576 RESID 38 (W): H 9.644 9.644 7.824 1.820 RESID 39 (L): N 122.523 122.523 121.614 0.909 RESID 39 (L): HA 4.851 4.851 4.670 0.181 RESID 39 (L): CA 53.407 53.407 55.103 -1.696 RESID 39 (L): CB 46.898 46.898 44.592 2.306 RESID 39 (L): H 9.378 9.378 8.349 1.029 RESID 40 (A): N 129.759 129.759 125.572 4.187 RESID 40 (A): HA 4.578 4.578 4.426 0.152 RESID 40 (A): CA 54.291 54.291 52.695 1.596 RESID 40 (A): CB 19.036 19.036 19.118 -0.082 RESID 40 (A): H 8.806 8.806 8.435 0.371 RESID 41 (D): N 115.611 115.611 119.276 -3.665 RESID 41 (D): HA 4.825 4.825 4.636 0.189 RESID 41 (D): CA 52.017 52.017 53.067 -1.050 RESID 41 (D): CB 38.617 38.617 39.514 -0.897 RESID 41 (D): H 7.774 7.774 8.359 -0.585 RESID 42 (E): N 123.031 123.031 124.976 -1.945 RESID 42 (E): HA 3.634 3.634 3.957 -0.323 RESID 42 (E): CA 59.689 59.689 59.576 0.113 RESID 42 (E): CB 28.633 28.633 29.680 -1.047 RESID 42 (E): H 8.508 8.508 8.331 0.177 RESID 43 (S): N 116.358 116.358 115.917 0.441 RESID 43 (S): HA 4.373 4.373 4.161 0.212 RESID 43 (S): CA 61.171 61.171 60.731 0.440 RESID 43 (S): CB 62.526 62.526 63.012 -0.486 RESID 43 (S): H 8.325 8.325 8.072 0.253 RESID 44 (Q): N 118.846 118.846 118.752 0.094 RESID 44 (Q): HA 4.662 4.662 4.407 0.255 RESID 44 (Q): CA 54.473 54.473 56.327 -1.854 RESID 44 (Q): CB 28.135 28.135 28.527 -0.392 RESID 44 (Q): H 7.741 7.741 7.989 -0.248 RESID 45 (A): N 122.785 122.785 123.435 -0.650 RESID 45 (A): HA 3.550 3.550 3.980 -0.430 RESID 45 (A): CA 56.963 56.963 55.222 1.741 RESID 45 (A): CB 18.797 18.797 18.114 0.683 RESID 45 (A): H 7.567 7.567 7.916 -0.349 RESID 46 (E): N 116.794 116.794 118.170 -1.376 RESID 46 (E): HA 4.032 4.032 3.977 0.055 RESID 46 (E): CA 59.820 59.820 59.645 0.175 RESID 46 (E): CB 28.688 28.688 29.252 -0.564 RESID 46 (E): H 8.686 8.686 7.980 0.706 RESID 47 (R): N 122.101 122.101 120.597 1.504 RESID 47 (R): HA 4.245 4.245 4.055 0.190 RESID 47 (R): CA 58.813 58.813 59.139 -0.326 RESID 47 (R): CB 30.066 30.066 30.033 0.033 RESID 47 (R): H 8.042 8.042 8.072 -0.030 RESID 48 (V): N 118.395 118.395 116.616 1.779 RESID 48 (V): HA 3.650 3.650 3.587 0.063 RESID 48 (V): CA 66.962 66.962 66.392 0.570 RESID 48 (V): CB 31.254 31.254 31.228 0.026 RESID 48 (V): H 8.466 8.466 8.113 0.353 RESID 49 (R): N 119.126 119.126 120.398 -1.272 RESID 49 (R): HA 3.871 3.871 3.895 -0.024 RESID 49 (R): CA 60.756 60.756 59.818 0.938 RESID 49 (R): CB 29.559 29.559 29.861 -0.302 RESID 49 (R): H 8.604 8.604 7.909 0.695 RESID 50 (A): N 123.287 123.287 121.866 1.421 RESID 50 (A): HA 4.274 4.274 4.064 0.210 RESID 50 (A): CA 55.122 55.122 55.197 -0.075 RESID 50 (A): CB 18.008 18.008 18.019 -0.011 RESID 50 (A): H 8.081 8.081 8.037 0.044 RESID 51 (E): N 118.576 118.576 118.635 -0.059 RESID 51 (E): HA 4.449 4.449 3.975 0.474 RESID 51 (E): CA 58.341 58.341 58.779 -0.438 RESID 51 (E): CB 30.118 30.118 29.103 1.015 RESID 51 (E): H 8.386 8.386 7.962 0.424 RESID 52 (L): N 122.397 122.397 120.486 1.911 RESID 52 (L): HA 3.938 3.938 3.985 -0.047 RESID 52 (L): CA 57.745 57.745 58.152 -0.407 RESID 52 (L): CB 41.243 41.243 41.724 -0.481 RESID 52 (L): H 8.976 8.976 8.491 0.485 RESID 53 (A): N 119.025 119.025 120.662 -1.637 RESID 53 (A): HA 4.054 4.054 3.976 0.078 RESID 53 (A): CA 55.094 55.094 55.142 -0.048 RESID 53 (A): CB 17.597 17.597 18.101 -0.504 RESID 53 (A): H 7.418 7.418 8.098 -0.680 RESID 54 (R): N 116.311 116.311 117.650 -1.339 RESID 54 (R): HA 4.136 4.136 4.306 -0.170 RESID 54 (R): CA 58.686 58.686 58.579 0.107 RESID 54 (R): CB 30.440 30.440 30.431 0.009 RESID 54 (R): H 7.316 7.316 7.831 -0.515 RESID 55 (F): N 122.048 122.048 120.347 1.701 RESID 55 (F): HA 4.033 4.033 4.443 -0.410 RESID 55 (F): CA 60.786 60.786 60.268 0.518 RESID 55 (F): CB 40.056 40.056 39.710 0.346 RESID 55 (F): H 8.729 8.729 7.980 0.749 RESID 56 (L): N 116.538 116.538 120.610 -4.072 RESID 56 (L): HA 4.043 4.043 3.964 0.079 RESID 56 (L): CA 55.717 55.717 57.702 -1.985 RESID 56 (L): CB 42.035 42.035 41.947 0.088 RESID 56 (L): H 8.133 8.133 8.803 -0.670 RESID 57 (E): N 118.454 118.454 117.098 1.356 RESID 57 (E): HA 4.104 4.104 4.171 -0.067 RESID 57 (E): CA 57.554 57.554 56.865 0.689 RESID 57 (E): CB 30.026 30.026 29.763 0.263 RESID 57 (E): H 7.479 7.479 7.891 -0.412 RESID 58 (N): N 116.134 116.134 119.847 -3.713 RESID 58 (N): HA 4.906 4.906 5.028 -0.122 RESID 58 (N): CA 51.164 51.164 50.248 0.916 RESID 58 (N): CB 38.811 38.811 38.308 0.503 RESID 58 (N): H 7.722 7.722 7.831 -0.109 RESID 59 (P): HA 4.090 4.090 4.371 -0.281 RESID 59 (P): CA 63.883 63.883 63.370 0.513 RESID 59 (P): CB 31.856 31.856 30.304 1.552 RESID 60 (A): N 123.290 123.290 127.109 -3.819 RESID 60 (A): HA 4.196 4.196 4.307 -0.111 RESID 60 (A): CA 52.877 52.877 53.001 -0.124 RESID 60 (A): CB 18.898 18.898 19.984 -1.086 RESID 60 (A): H 7.995 7.995 8.047 -0.052 RESID 61 (D): N 118.409 118.409 119.520 -1.111 RESID 61 (D): HA 4.575 4.575 4.585 -0.010 RESID 61 (D): CA 54.274 54.274 55.730 -1.456 RESID 61 (D): CB 40.887 40.887 42.316 -1.429 RESID 61 (D): H 7.985 7.985 7.826 0.159 RESID 62 (L): N 121.754 121.754 120.346 1.408 RESID 62 (L): HA 4.170 4.170 4.283 -0.113 RESID 62 (L): CA 55.673 55.673 55.956 -0.283 RESID 62 (L): CB 41.992 41.992 41.232 0.760 RESID 62 (L): H 7.921 7.921 7.931 -0.010 N HA C CA CB H RESID 3 (M): 4.630 -0.993 ----- -0.110 -1.691 0.165 RESID 4 (I): 4.132 -0.094 ----- -2.019 -0.036 0.387 RESID 5 (T): -0.345 0.025 ----- -1.329 30.203 -0.217 RESID 6 (S): -0.339 0.843 ----- -0.948 0.895 -0.254 RESID 7 (F): -2.724 0.221 ----- 0.205 2.973 0.663 RESID 8 (A): ----- 0.103 ----- 1.666 0.025 ----- RESID 9 (N): -0.368 0.228 ----- -1.724 -0.908 0.152 RESID 10 (P): ----- -0.121 ----- -0.812 0.029 ----- RESID 11 (R): -0.767 0.054 ----- -0.590 0.337 -0.594 RESID 12 (V): 3.246 0.053 ----- 0.086 0.640 -0.681 RESID 13 (A): -2.636 -1.037 ----- -1.044 0.643 -0.786 RESID 14 (Q): -4.087 -0.340 ----- -0.600 0.133 -0.478 RESID 15 (A): -1.102 0.281 ----- -0.085 -0.169 -0.308 RESID 16 (F): 2.486 -0.793 ----- -1.559 -0.507 -0.516 RESID 17 (V): 2.211 -0.364 ----- 0.884 -0.150 -0.097 RESID 18 (D): 1.423 0.021 ----- -0.372 -1.181 0.981 RESID 19 (Y): 3.091 0.062 ----- 0.312 -0.208 -0.072 RESID 20 (M): 2.532 0.336 ----- -0.699 -3.325 0.812 RESID 21 (A): 1.793 -0.135 ----- 0.534 -0.933 0.247 RESID 22 (T): -1.113 0.123 ----- -0.376 0.825 -0.247 RESID 23 (Q): -0.105 -0.036 ----- -2.056 -0.416 -0.591 RESID 24 (G): -1.219 ----- ----- 0.466 ----- -0.171 RESID 25 (V): 0.117 -0.055 ----- -0.252 0.755 -0.479 RESID 26 (I): 0.977 -0.221 ----- -0.321 -0.533 0.493 RESID 27 (L): 3.604 0.520 ----- -0.823 0.432 -0.005 RESID 28 (T): -4.096 0.193 ----- -1.301 1.250 0.751 RESID 29 (I): -0.273 0.893 ----- -0.411 0.984 0.336 RESID 30 (Q): 3.792 0.205 ----- -0.609 1.598 0.988 RESID 31 (Q): 2.689 0.783 ----- -0.621 1.197 0.369 RESID 32 (H): -2.195 0.563 ----- -1.967 0.077 0.287 RESID 33 (N): 4.167 0.411 ----- -0.151 1.330 0.405 RESID 34 (Q): 3.758 0.154 ----- -0.926 2.578 0.118 RESID 35 (S): 3.543 0.128 ----- -0.185 0.130 0.520 RESID 36 (D): 1.816 -0.012 ----- 0.390 -0.102 0.274 RESID 37 (V): 0.801 0.542 ----- 0.051 0.815 0.200 RESID 38 (W): 1.345 0.036 ----- 1.123 2.576 1.820 RESID 39 (L): 0.909 0.181 ----- -1.696 2.306 1.029 RESID 40 (A): 4.187 0.152 ----- 1.596 -0.082 0.371 RESID 41 (D): -3.665 0.189 ----- -1.050 -0.897 -0.585 RESID 42 (E): -1.945 -0.323 ----- 0.113 -1.047 0.177 RESID 43 (S): 0.441 0.212 ----- 0.440 -0.486 0.253 RESID 44 (Q): 0.094 0.255 ----- -1.854 -0.392 -0.248 RESID 45 (A): -0.650 -0.430 ----- 1.741 0.683 -0.349 RESID 46 (E): -1.376 0.055 ----- 0.175 -0.564 0.706 RESID 47 (R): 1.504 0.190 ----- -0.326 0.033 -0.030 RESID 48 (V): 1.779 0.063 ----- 0.570 0.026 0.353 RESID 49 (R): -1.272 -0.024 ----- 0.938 -0.302 0.695 RESID 50 (A): 1.421 0.210 ----- -0.075 -0.011 0.044 RESID 51 (E): -0.059 0.474 ----- -0.438 1.015 0.424 RESID 52 (L): 1.911 -0.047 ----- -0.407 -0.481 0.485 RESID 53 (A): -1.637 0.078 ----- -0.048 -0.504 -0.680 RESID 54 (R): -1.339 -0.170 ----- 0.107 0.009 -0.515 RESID 55 (F): 1.701 -0.410 ----- 0.518 0.346 0.749 RESID 56 (L): -4.072 0.079 ----- -1.985 0.088 -0.670 RESID 57 (E): 1.356 -0.067 ----- 0.689 0.263 -0.412 RESID 58 (N): -3.713 -0.122 ----- 0.916 0.503 -0.109 RESID 59 (P): ----- -0.281 ----- 0.513 1.552 ----- RESID 60 (A): -3.819 -0.111 ----- -0.124 -1.086 -0.052 RESID 61 (D): -1.111 -0.010 ----- -1.456 -1.429 0.159 RESID 62 (L): 1.408 -0.113 ----- -0.283 0.760 -0.010 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 58 Average Difference: -0.369 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 62 Average Difference: -0.053 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 61 Average Difference: 0.306 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 4.062 ppm Count: 60 Average Difference: -0.726 +/- 4.030 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 58 Average Difference: -0.118 +/- 0.529 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.497 -1.624 RESID 2 (L): HA 4.840 4.840 4.754 0.086 RESID 2 (L): CA 53.699 53.699 54.689 -0.990 RESID 2 (L): CB 46.543 46.543 43.361 3.182 RESID 2 (L): H 8.977 8.977 8.332 0.645 RESID 3 (M): N 128.873 128.873 124.037 4.836 RESID 3 (M): HA 3.402 3.402 4.492 -1.090 RESID 3 (M): CA 55.648 55.648 55.898 -0.250 RESID 3 (M): CB 31.068 31.068 32.972 -1.904 RESID 3 (M): H 8.669 8.669 8.496 0.173 RESID 4 (I): N 127.600 127.600 123.963 3.637 RESID 4 (I): HA 3.923 3.923 4.139 -0.216 RESID 4 (I): CA 59.664 59.664 62.099 -2.435 RESID 4 (I): CB 37.874 37.874 37.871 0.003 RESID 4 (I): H 8.843 8.843 8.535 0.308 RESID 5 (T): N 109.859 109.859 111.414 -1.555 RESID 5 (T): HA 4.232 4.232 4.352 -0.120 RESID 5 (T): CA 60.044 60.044 61.607 -1.563 RESID 5 (T): CB 98.915 98.915 69.239 29.676 RESID 5 (T): H 7.255 7.255 7.694 -0.439 RESID 6 (S): N 116.037 116.037 116.101 -0.064 RESID 6 (S): HA 5.353 5.353 4.697 0.656 RESID 6 (S): CA 56.774 56.774 57.762 -0.988 RESID 6 (S): CB 64.813 64.813 64.272 0.541 RESID 6 (S): H 7.717 7.717 8.070 -0.353 RESID 7 (F): N 121.810 121.810 123.611 -1.801 RESID 7 (F): HA 4.911 4.911 4.589 0.322 RESID 7 (F): CA 56.763 56.763 57.394 -0.631 RESID 7 (F): CB 43.423 43.423 41.168 2.255 RESID 7 (F): H 8.928 8.928 8.406 0.522 RESID 8 (A): HA 4.595 4.595 4.496 0.099 RESID 8 (A): CA 53.578 53.578 51.936 1.642 RESID 8 (A): CB 19.050 19.050 19.062 -0.012 RESID 9 (N): N 116.543 116.543 117.375 -0.832 RESID 9 (N): HA 5.250 5.250 4.930 0.320 RESID 9 (N): CA 49.672 49.672 52.550 -2.878 RESID 9 (N): CB 39.758 39.758 40.572 -0.814 RESID 9 (N): H 8.133 8.133 7.790 0.343 RESID 10 (P): HA 4.338 4.338 4.429 -0.091 RESID 10 (P): CA 64.578 64.578 64.975 -0.397 RESID 10 (P): CB 32.355 32.355 32.169 0.186 RESID 11 (R): N 118.730 118.730 119.295 -0.565 RESID 11 (R): HA 4.154 4.154 4.023 0.131 RESID 11 (R): CA 58.851 58.851 59.763 -0.912 RESID 11 (R): CB 29.603 29.603 29.107 0.496 RESID 11 (R): H 8.091 8.091 8.739 -0.648 RESID 12 (V): N 122.396 122.396 119.031 3.365 RESID 12 (V): HA 3.635 3.635 3.721 -0.086 RESID 12 (V): CA 65.532 65.532 65.632 -0.100 RESID 12 (V): CB 31.762 31.762 30.837 0.925 RESID 12 (V): H 7.235 7.235 7.875 -0.640 RESID 13 (A): N 119.674 119.674 122.447 -2.773 RESID 13 (A): HA 3.124 3.124 3.564 -0.440 RESID 13 (A): CA 54.715 54.715 55.440 -0.725 RESID 13 (A): CB 18.757 18.757 17.960 0.797 RESID 13 (A): H 6.857 6.857 7.591 -0.734 RESID 14 (Q): N 115.202 115.202 119.161 -3.959 RESID 14 (Q): HA 3.683 3.683 3.945 -0.262 RESID 14 (Q): CA 57.788 57.788 58.328 -0.540 RESID 14 (Q): CB 28.407 28.407 28.189 0.217 RESID 14 (Q): H 7.800 7.800 8.304 -0.504 RESID 15 (A): N 121.416 121.416 122.175 -0.759 RESID 15 (A): HA 4.297 4.297 3.965 0.332 RESID 15 (A): CA 54.990 54.990 55.115 -0.125 RESID 15 (A): CB 17.736 17.736 18.217 -0.481 RESID 15 (A): H 7.882 7.882 7.899 -0.017 RESID 16 (F): N 120.765 120.765 118.058 2.707 RESID 16 (F): HA 3.612 3.612 4.390 -0.778 RESID 16 (F): CA 61.141 61.141 62.403 -1.262 RESID 16 (F): CB 38.658 38.658 38.774 -0.116 RESID 16 (F): H 8.150 8.150 8.506 -0.356 RESID 17 (V): N 120.622 120.622 117.453 3.169 RESID 17 (V): HA 3.211 3.211 3.561 -0.350 RESID 17 (V): CA 67.635 67.635 66.428 1.207 RESID 17 (V): CB 31.503 31.503 31.131 0.372 RESID 17 (V): H 8.193 8.193 8.173 0.020 RESID 18 (D): N 123.142 123.142 121.904 1.238 RESID 18 (D): HA 4.393 4.393 4.370 0.023 RESID 18 (D): CA 57.549 57.549 57.273 0.276 RESID 18 (D): CB 39.822 39.822 40.821 -0.999 RESID 18 (D): H 9.093 9.093 8.115 0.978 RESID 19 (Y): N 122.100 122.100 118.722 3.378 RESID 19 (Y): HA 4.389 4.389 4.335 0.054 RESID 19 (Y): CA 60.794 60.794 60.242 0.552 RESID 19 (Y): CB 37.987 37.987 37.965 0.022 RESID 19 (Y): H 8.142 8.142 7.970 0.172 RESID 20 (M): N 119.265 119.265 116.511 2.754 RESID 20 (M): HA 3.987 3.987 3.750 0.237 RESID 20 (M): CA 56.147 56.147 56.827 -0.680 RESID 20 (M): CB 28.818 28.818 32.104 -3.286 RESID 20 (M): H 8.421 8.421 7.344 1.077 RESID 21 (A): N 124.076 124.076 122.332 1.744 RESID 21 (A): HA 4.095 4.095 4.219 -0.124 RESID 21 (A): CA 55.540 55.540 54.836 0.705 RESID 21 (A): CB 17.316 17.316 18.303 -0.987 RESID 21 (A): H 8.107 8.107 7.913 0.194 RESID 22 (T): N 111.538 111.538 112.170 -0.632 RESID 22 (T): HA 4.236 4.236 4.096 0.140 RESID 22 (T): CA 64.631 64.631 64.520 0.111 RESID 22 (T): CB 69.311 69.311 68.726 0.585 RESID 22 (T): H 7.590 7.590 7.823 -0.233 RESID 23 (Q): N 118.055 118.055 118.295 -0.240 RESID 23 (Q): HA 4.361 4.361 4.349 0.012 RESID 23 (Q): CA 53.733 53.733 55.642 -1.909 RESID 23 (Q): CB 28.847 28.847 29.125 -0.278 RESID 23 (Q): H 7.219 7.219 7.455 -0.236 RESID 24 (G): N 106.367 106.367 107.610 -1.243 RESID 24 (G): CA 45.484 45.484 45.122 0.362 RESID 24 (G): H 7.641 7.641 7.903 -0.262 RESID 25 (V): N 120.869 120.869 121.345 -0.476 RESID 25 (V): HA 4.262 4.262 4.279 -0.017 RESID 25 (V): CA 60.880 60.880 60.975 -0.095 RESID 25 (V): CB 33.830 33.830 32.768 1.062 RESID 25 (V): H 7.664 7.664 7.979 -0.315 RESID 26 (I): N 128.372 128.372 128.230 0.142 RESID 26 (I): HA 3.923 3.923 4.130 -0.207 RESID 26 (I): CA 59.995 59.995 60.044 -0.049 RESID 26 (I): CB 36.936 36.936 37.195 -0.259 RESID 26 (I): H 9.003 9.003 8.479 0.524 RESID 27 (L): N 130.068 130.068 127.696 2.372 RESID 27 (L): HA 5.214 5.214 4.761 0.453 RESID 27 (L): CA 53.023 53.023 53.324 -0.301 RESID 27 (L): CB 44.804 44.804 44.683 0.121 RESID 27 (L): H 8.291 8.291 8.386 -0.095 RESID 28 (T): N 111.171 111.171 115.266 -4.095 RESID 28 (T): HA 4.763 4.763 4.522 0.241 RESID 28 (T): CA 60.132 60.132 61.296 -1.164 RESID 28 (T): CB 71.760 71.760 70.767 0.993 RESID 28 (T): H 8.948 8.948 8.233 0.715 RESID 29 (I): N 121.390 121.390 121.436 -0.046 RESID 29 (I): HA 5.310 5.310 4.443 0.867 RESID 29 (I): CA 59.908 59.908 60.145 -0.236 RESID 29 (I): CB 40.768 40.768 39.623 1.145 RESID 29 (I): H 8.713 8.713 8.394 0.319 RESID 30 (Q): N 127.776 127.776 123.997 3.779 RESID 30 (Q): HA 4.772 4.772 4.556 0.216 RESID 30 (Q): CA 54.629 54.629 55.209 -0.580 RESID 30 (Q): CB 31.309 31.309 29.719 1.590 RESID 30 (Q): H 9.518 9.518 8.515 1.003 RESID 31 (Q): N 125.893 125.893 123.303 2.590 RESID 31 (Q): HA 5.263 5.263 4.487 0.776 RESID 31 (Q): CA 55.010 55.010 55.603 -0.593 RESID 31 (Q): CB 30.396 30.396 29.201 1.195 RESID 31 (Q): H 9.029 9.029 8.654 0.375 RESID 32 (H): N 121.451 121.451 124.398 -2.947 RESID 32 (H): HA 4.966 4.966 4.365 0.601 RESID 32 (H): CA 54.514 54.514 56.565 -2.051 RESID 32 (H): CB 30.661 30.661 30.692 -0.031 RESID 32 (H): H 8.912 8.912 8.678 0.234 RESID 33 (N): N 121.954 121.954 119.827 2.127 RESID 33 (N): HA 5.200 5.200 4.896 0.304 RESID 33 (N): CA 53.106 53.106 52.907 0.198 RESID 33 (N): CB 40.448 40.448 39.677 0.771 RESID 33 (N): H 8.940 8.940 8.608 0.332 RESID 34 (Q): N 123.175 123.175 121.511 1.664 RESID 34 (Q): HA 4.619 4.619 4.695 -0.076 RESID 34 (Q): CA 55.582 55.582 55.578 0.004 RESID 34 (Q): CB 32.175 32.175 30.803 1.372 RESID 34 (Q): H 8.648 8.648 8.544 0.104 RESID 35 (S): N 118.568 118.568 117.033 1.535 RESID 35 (S): HA 4.784 4.784 4.709 0.075 RESID 35 (S): CA 57.693 57.693 57.960 -0.267 RESID 35 (S): CB 64.218 64.218 64.083 0.135 RESID 35 (S): H 8.744 8.744 8.357 0.387 RESID 36 (D): N 127.988 127.988 124.934 3.054 RESID 36 (D): HA 4.987 4.987 4.812 0.175 RESID 36 (D): CA 54.132 54.132 53.931 0.201 RESID 36 (D): CB 41.904 41.904 41.849 0.055 RESID 36 (D): H 8.909 8.909 8.506 0.403 RESID 37 (V): N 122.751 122.751 122.781 -0.030 RESID 37 (V): HA 4.977 4.977 4.403 0.574 RESID 37 (V): CA 61.821 61.821 61.914 -0.093 RESID 37 (V): CB 33.099 33.099 32.318 0.781 RESID 37 (V): H 8.691 8.691 8.422 0.269 RESID 38 (W): N 128.913 128.913 127.605 1.308 RESID 38 (W): HA 5.082 5.082 5.046 0.036 RESID 38 (W): CA 56.773 56.773 55.687 1.086 RESID 38 (W): CB 32.208 32.208 29.577 2.631 RESID 38 (W): H 9.644 9.644 7.801 1.843 RESID 39 (L): N 122.523 122.523 121.522 1.001 RESID 39 (L): HA 4.851 4.851 4.661 0.190 RESID 39 (L): CA 53.407 53.407 55.057 -1.651 RESID 39 (L): CB 46.898 46.898 44.613 2.285 RESID 39 (L): H 9.378 9.378 8.337 1.041 RESID 40 (A): N 129.759 129.759 125.565 4.194 RESID 40 (A): HA 4.578 4.578 4.410 0.168 RESID 40 (A): CA 54.291 54.291 52.760 1.532 RESID 40 (A): CB 19.036 19.036 19.090 -0.054 RESID 40 (A): H 8.806 8.806 8.424 0.382 RESID 41 (D): N 115.611 115.611 119.543 -3.932 RESID 41 (D): HA 4.825 4.825 4.626 0.199 RESID 41 (D): CA 52.017 52.017 53.100 -1.083 RESID 41 (D): CB 38.617 38.617 39.703 -1.086 RESID 41 (D): H 7.774 7.774 8.326 -0.552 RESID 42 (E): N 123.031 123.031 124.636 -1.605 RESID 42 (E): HA 3.634 3.634 3.881 -0.247 RESID 42 (E): CA 59.689 59.689 59.555 0.134 RESID 42 (E): CB 28.633 28.633 29.592 -0.959 RESID 42 (E): H 8.508 8.508 8.271 0.237 RESID 43 (S): N 116.358 116.358 113.886 2.472 RESID 43 (S): HA 4.373 4.373 4.154 0.219 RESID 43 (S): CA 61.171 61.171 60.796 0.375 RESID 43 (S): CB 62.526 62.526 63.127 -0.601 RESID 43 (S): H 8.325 8.325 7.820 0.505 RESID 44 (Q): N 118.846 118.846 118.629 0.217 RESID 44 (Q): HA 4.662 4.662 4.383 0.279 RESID 44 (Q): CA 54.473 54.473 56.229 -1.756 RESID 44 (Q): CB 28.135 28.135 28.565 -0.430 RESID 44 (Q): H 7.741 7.741 8.122 -0.381 RESID 45 (A): N 122.785 122.785 123.207 -0.422 RESID 45 (A): HA 3.550 3.550 3.946 -0.396 RESID 45 (A): CA 56.963 56.963 55.344 1.619 RESID 45 (A): CB 18.797 18.797 18.075 0.722 RESID 45 (A): H 7.567 7.567 7.711 -0.144 RESID 46 (E): N 116.794 116.794 118.143 -1.349 RESID 46 (E): HA 4.032 4.032 3.932 0.100 RESID 46 (E): CA 59.820 59.820 59.645 0.175 RESID 46 (E): CB 28.688 28.688 29.155 -0.467 RESID 46 (E): H 8.686 8.686 7.978 0.708 RESID 47 (R): N 122.101 122.101 120.421 1.680 RESID 47 (R): HA 4.245 4.245 4.059 0.186 RESID 47 (R): CA 58.813 58.813 58.968 -0.155 RESID 47 (R): CB 30.066 30.066 30.058 0.008 RESID 47 (R): H 8.042 8.042 7.946 0.096 RESID 48 (V): N 118.395 118.395 116.078 2.317 RESID 48 (V): HA 3.650 3.650 3.618 0.032 RESID 48 (V): CA 66.962 66.962 66.333 0.629 RESID 48 (V): CB 31.254 31.254 31.066 0.188 RESID 48 (V): H 8.466 8.466 8.331 0.135 RESID 49 (R): N 119.126 119.126 120.728 -1.602 RESID 49 (R): HA 3.871 3.871 3.958 -0.087 RESID 49 (R): CA 60.756 60.756 59.662 1.094 RESID 49 (R): CB 29.559 29.559 29.905 -0.346 RESID 49 (R): H 8.604 8.604 7.973 0.631 RESID 50 (A): N 123.287 123.287 121.837 1.450 RESID 50 (A): HA 4.274 4.274 4.057 0.217 RESID 50 (A): CA 55.122 55.122 55.264 -0.141 RESID 50 (A): CB 18.008 18.008 18.024 -0.016 RESID 50 (A): H 8.081 8.081 8.054 0.027 RESID 51 (E): N 118.576 118.576 118.454 0.122 RESID 51 (E): HA 4.449 4.449 4.023 0.426 RESID 51 (E): CA 58.341 58.341 58.761 -0.421 RESID 51 (E): CB 30.118 30.118 29.172 0.946 RESID 51 (E): H 8.386 8.386 8.131 0.255 RESID 52 (L): N 122.397 122.397 120.706 1.691 RESID 52 (L): HA 3.938 3.938 3.952 -0.014 RESID 52 (L): CA 57.745 57.745 58.352 -0.607 RESID 52 (L): CB 41.243 41.243 41.693 -0.450 RESID 52 (L): H 8.976 8.976 8.293 0.683 RESID 53 (A): N 119.025 119.025 120.928 -1.903 RESID 53 (A): HA 4.054 4.054 3.975 0.078 RESID 53 (A): CA 55.094 55.094 55.257 -0.163 RESID 53 (A): CB 17.597 17.597 18.211 -0.614 RESID 53 (A): H 7.418 7.418 8.104 -0.686 RESID 54 (R): N 116.311 116.311 117.359 -1.048 RESID 54 (R): HA 4.136 4.136 4.148 -0.012 RESID 54 (R): CA 58.686 58.686 58.222 0.464 RESID 54 (R): CB 30.440 30.440 30.228 0.212 RESID 54 (R): H 7.316 7.316 7.855 -0.539 RESID 55 (F): N 122.048 122.048 121.123 0.925 RESID 55 (F): HA 4.033 4.033 4.457 -0.424 RESID 55 (F): CA 60.786 60.786 59.555 1.231 RESID 55 (F): CB 40.056 40.056 40.041 0.015 RESID 55 (F): H 8.729 8.729 8.111 0.618 RESID 56 (L): N 116.538 116.538 119.892 -3.354 RESID 56 (L): HA 4.043 4.043 4.110 -0.067 RESID 56 (L): CA 55.717 55.717 57.792 -2.075 RESID 56 (L): CB 42.035 42.035 42.093 -0.058 RESID 56 (L): H 8.133 8.133 8.647 -0.514 RESID 57 (E): N 118.454 118.454 115.755 2.699 RESID 57 (E): HA 4.104 4.104 4.218 -0.114 RESID 57 (E): CA 57.554 57.554 56.724 0.830 RESID 57 (E): CB 30.026 30.026 29.636 0.390 RESID 57 (E): H 7.479 7.479 7.725 -0.246 RESID 58 (N): N 116.134 116.134 120.112 -3.978 RESID 58 (N): HA 4.906 4.906 4.996 -0.090 RESID 58 (N): CA 51.164 51.164 50.190 0.974 RESID 58 (N): CB 38.811 38.811 38.787 0.024 RESID 58 (N): H 7.722 7.722 7.938 -0.216 RESID 59 (P): HA 4.090 4.090 4.472 -0.382 RESID 59 (P): CA 63.883 63.883 63.449 0.434 RESID 59 (P): CB 31.856 31.856 30.318 1.538 RESID 60 (A): N 123.290 123.290 126.808 -3.518 RESID 60 (A): HA 4.196 4.196 4.410 -0.214 RESID 60 (A): CA 52.877 52.877 52.642 0.235 RESID 60 (A): CB 18.898 18.898 20.395 -1.497 RESID 60 (A): H 7.995 7.995 8.176 -0.181 RESID 61 (D): N 118.409 118.409 119.462 -1.053 RESID 61 (D): HA 4.575 4.575 4.551 0.024 RESID 61 (D): CA 54.274 54.274 56.285 -2.011 RESID 61 (D): CB 40.887 40.887 41.543 -0.656 RESID 61 (D): H 7.985 7.985 8.372 -0.387 RESID 62 (L): N 121.754 121.754 117.560 4.194 RESID 62 (L): HA 4.170 4.170 4.160 0.010 RESID 62 (L): CA 55.673 55.673 57.079 -1.406 RESID 62 (L): CB 41.992 41.992 41.849 0.143 RESID 62 (L): H 7.921 7.921 8.713 -0.792 N HA C CA CB H RESID 3 (M): 4.836 -1.090 ----- -0.250 -1.904 0.173 RESID 4 (I): 3.637 -0.216 ----- -2.435 0.003 0.308 RESID 5 (T): -1.555 -0.120 ----- -1.563 29.676 -0.439 RESID 6 (S): -0.064 0.656 ----- -0.988 0.541 -0.353 RESID 7 (F): -1.801 0.322 ----- -0.631 2.255 0.522 RESID 8 (A): ----- 0.099 ----- 1.642 -0.012 ----- RESID 9 (N): -0.832 0.320 ----- -2.878 -0.814 0.343 RESID 10 (P): ----- -0.091 ----- -0.397 0.186 ----- RESID 11 (R): -0.565 0.131 ----- -0.912 0.496 -0.648 RESID 12 (V): 3.365 -0.086 ----- -0.100 0.925 -0.640 RESID 13 (A): -2.773 -0.440 ----- -0.725 0.797 -0.734 RESID 14 (Q): -3.959 -0.262 ----- -0.540 0.217 -0.504 RESID 15 (A): -0.759 0.332 ----- -0.125 -0.481 -0.017 RESID 16 (F): 2.707 -0.778 ----- -1.262 -0.116 -0.356 RESID 17 (V): 3.169 -0.350 ----- 1.207 0.372 0.020 RESID 18 (D): 1.238 0.023 ----- 0.276 -0.999 0.978 RESID 19 (Y): 3.378 0.054 ----- 0.552 0.022 0.172 RESID 20 (M): 2.754 0.237 ----- -0.680 -3.286 1.077 RESID 21 (A): 1.744 -0.124 ----- 0.705 -0.987 0.194 RESID 22 (T): -0.632 0.140 ----- 0.111 0.585 -0.233 RESID 23 (Q): -0.240 0.012 ----- -1.909 -0.278 -0.236 RESID 24 (G): -1.243 ----- ----- 0.362 ----- -0.262 RESID 25 (V): -0.476 -0.017 ----- -0.095 1.062 -0.315 RESID 26 (I): 0.142 -0.207 ----- -0.049 -0.259 0.524 RESID 27 (L): 2.372 0.453 ----- -0.301 0.121 -0.095 RESID 28 (T): -4.095 0.241 ----- -1.164 0.993 0.715 RESID 29 (I): -0.046 0.867 ----- -0.236 1.145 0.319 RESID 30 (Q): 3.779 0.216 ----- -0.580 1.590 1.003 RESID 31 (Q): 2.590 0.776 ----- -0.593 1.195 0.375 RESID 32 (H): -2.947 0.601 ----- -2.051 -0.031 0.234 RESID 33 (N): 2.127 0.304 ----- 0.198 0.771 0.332 RESID 34 (Q): 1.664 -0.076 ----- 0.004 1.372 0.104 RESID 35 (S): 1.535 0.075 ----- -0.267 0.135 0.387 RESID 36 (D): 3.054 0.175 ----- 0.201 0.055 0.403 RESID 37 (V): -0.030 0.574 ----- -0.093 0.781 0.269 RESID 38 (W): 1.308 0.036 ----- 1.086 2.631 1.843 RESID 39 (L): 1.001 0.190 ----- -1.651 2.285 1.041 RESID 40 (A): 4.194 0.168 ----- 1.532 -0.054 0.382 RESID 41 (D): -3.932 0.199 ----- -1.083 -1.086 -0.552 RESID 42 (E): -1.605 -0.247 ----- 0.134 -0.959 0.237 RESID 43 (S): 2.472 0.219 ----- 0.375 -0.601 0.505 RESID 44 (Q): 0.217 0.279 ----- -1.756 -0.430 -0.381 RESID 45 (A): -0.422 -0.396 ----- 1.619 0.722 -0.144 RESID 46 (E): -1.349 0.100 ----- 0.175 -0.467 0.708 RESID 47 (R): 1.680 0.186 ----- -0.155 0.008 0.096 RESID 48 (V): 2.317 0.032 ----- 0.629 0.188 0.135 RESID 49 (R): -1.602 -0.087 ----- 1.094 -0.346 0.631 RESID 50 (A): 1.450 0.217 ----- -0.141 -0.016 0.027 RESID 51 (E): 0.122 0.426 ----- -0.421 0.946 0.255 RESID 52 (L): 1.691 -0.014 ----- -0.607 -0.450 0.683 RESID 53 (A): -1.903 0.078 ----- -0.163 -0.614 -0.686 RESID 54 (R): -1.048 -0.012 ----- 0.464 0.212 -0.539 RESID 55 (F): 0.925 -0.424 ----- 1.231 0.015 0.618 RESID 56 (L): -3.354 -0.067 ----- -2.075 -0.058 -0.514 RESID 57 (E): 2.699 -0.114 ----- 0.830 0.390 -0.246 RESID 58 (N): -3.978 -0.090 ----- 0.974 0.024 -0.216 RESID 59 (P): ----- -0.382 ----- 0.434 1.538 ----- RESID 60 (A): -3.518 -0.214 ----- 0.235 -1.497 -0.181 RESID 61 (D): -1.053 0.024 ----- -2.011 -0.656 -0.387 RESID 62 (L): 4.194 0.010 ----- -1.406 0.143 -0.792 DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 58 Average Difference: -0.361 +/- 2.373 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 62 Average Difference: -0.058 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 61 Average Difference: 0.282 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 3.977 ppm Count: 60 Average Difference: -0.686 +/- 3.950 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 58 Average Difference: -0.117 +/- 0.537 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.372 -1.499 RESID 2 (L): HA 4.840 4.840 4.722 0.118 RESID 2 (L): CA 53.699 53.699 54.676 -0.977 RESID 2 (L): CB 46.543 46.543 43.195 3.348 RESID 2 (L): H 8.977 8.977 8.315 0.662 RESID 3 (M): N 128.873 128.873 124.852 4.021 RESID 3 (M): HA 3.402 3.402 4.447 -1.045 RESID 3 (M): CA 55.648 55.648 55.919 -0.271 RESID 3 (M): CB 31.068 31.068 32.903 -1.835 RESID 3 (M): H 8.669 8.669 8.513 0.156 RESID 4 (I): N 127.600 127.600 123.081 4.519 RESID 4 (I): HA 3.923 3.923 4.054 -0.131 RESID 4 (I): CA 59.664 59.664 62.056 -2.393 RESID 4 (I): CB 37.874 37.874 37.861 0.013 RESID 4 (I): H 8.843 8.843 8.494 0.349 RESID 5 (T): N 109.859 109.859 110.765 -0.906 RESID 5 (T): HA 4.232 4.232 4.254 -0.022 RESID 5 (T): CA 60.044 60.044 61.465 -1.421 RESID 5 (T): CB 98.915 98.915 68.795 30.120 RESID 5 (T): H 7.255 7.255 7.515 -0.260 RESID 6 (S): N 116.037 116.037 116.605 -0.568 RESID 6 (S): HA 5.353 5.353 4.611 0.742 RESID 6 (S): CA 56.774 56.774 57.651 -0.877 RESID 6 (S): CB 64.813 64.813 63.985 0.828 RESID 6 (S): H 7.717 7.717 8.005 -0.288 RESID 7 (F): N 121.810 121.810 124.229 -2.419 RESID 7 (F): HA 4.911 4.911 4.615 0.296 RESID 7 (F): CA 56.763 56.763 56.538 0.225 RESID 7 (F): CB 43.423 43.423 40.231 3.192 RESID 7 (F): H 8.928 8.928 8.296 0.632 RESID 8 (A): HA 4.595 4.595 4.466 0.129 RESID 8 (A): CA 53.578 53.578 52.044 1.534 RESID 8 (A): CB 19.050 19.050 19.154 -0.104 RESID 9 (N): N 116.543 116.543 117.566 -1.023 RESID 9 (N): HA 5.250 5.250 4.871 0.379 RESID 9 (N): CA 49.672 49.672 52.429 -2.757 RESID 9 (N): CB 39.758 39.758 40.342 -0.584 RESID 9 (N): H 8.133 8.133 8.033 0.100 RESID 10 (P): HA 4.338 4.338 4.448 -0.110 RESID 10 (P): CA 64.578 64.578 65.075 -0.497 RESID 10 (P): CB 32.355 32.355 32.313 0.042 RESID 11 (R): N 118.730 118.730 119.317 -0.587 RESID 11 (R): HA 4.154 4.154 4.101 0.053 RESID 11 (R): CA 58.851 58.851 58.651 0.200 RESID 11 (R): CB 29.603 29.603 28.391 1.212 RESID 11 (R): H 8.091 8.091 8.799 -0.708 RESID 12 (V): N 122.396 122.396 119.600 2.796 RESID 12 (V): HA 3.635 3.635 3.803 -0.168 RESID 12 (V): CA 65.532 65.532 65.803 -0.271 RESID 12 (V): CB 31.762 31.762 30.706 1.056 RESID 12 (V): H 7.235 7.235 7.844 -0.609 RESID 13 (A): N 119.674 119.674 122.826 -3.152 RESID 13 (A): HA 3.124 3.124 3.993 -0.869 RESID 13 (A): CA 54.715 54.715 55.719 -1.004 RESID 13 (A): CB 18.757 18.757 18.073 0.684 RESID 13 (A): H 6.857 6.857 7.903 -1.046 RESID 14 (Q): N 115.202 115.202 119.246 -4.044 RESID 14 (Q): HA 3.683 3.683 4.010 -0.327 RESID 14 (Q): CA 57.788 57.788 58.396 -0.608 RESID 14 (Q): CB 28.407 28.407 28.251 0.156 RESID 14 (Q): H 7.800 7.800 8.247 -0.447 RESID 15 (A): N 121.416 121.416 122.446 -1.030 RESID 15 (A): HA 4.297 4.297 4.028 0.269 RESID 15 (A): CA 54.990 54.990 55.102 -0.112 RESID 15 (A): CB 17.736 17.736 18.011 -0.275 RESID 15 (A): H 7.882 7.882 7.915 -0.033 RESID 16 (F): N 120.765 120.765 118.075 2.690 RESID 16 (F): HA 3.612 3.612 4.477 -0.865 RESID 16 (F): CA 61.141 61.141 62.570 -1.429 RESID 16 (F): CB 38.658 38.658 38.915 -0.257 RESID 16 (F): H 8.150 8.150 8.734 -0.584 RESID 17 (V): N 120.622 120.622 116.318 4.304 RESID 17 (V): HA 3.211 3.211 3.635 -0.424 RESID 17 (V): CA 67.635 67.635 65.051 2.584 RESID 17 (V): CB 31.503 31.503 30.974 0.529 RESID 17 (V): H 8.193 8.193 8.320 -0.127 RESID 18 (D): N 123.142 123.142 121.667 1.475 RESID 18 (D): HA 4.393 4.393 4.409 -0.016 RESID 18 (D): CA 57.549 57.549 57.498 0.051 RESID 18 (D): CB 39.822 39.822 41.014 -1.192 RESID 18 (D): H 9.093 9.093 7.857 1.236 RESID 19 (Y): N 122.100 122.100 118.464 3.636 RESID 19 (Y): HA 4.389 4.389 4.233 0.156 RESID 19 (Y): CA 60.794 60.794 60.199 0.595 RESID 19 (Y): CB 37.987 37.987 37.869 0.118 RESID 19 (Y): H 8.142 8.142 7.987 0.155 RESID 20 (M): N 119.265 119.265 118.405 0.860 RESID 20 (M): HA 3.987 3.987 3.838 0.149 RESID 20 (M): CA 56.147 56.147 57.097 -0.950 RESID 20 (M): CB 28.818 28.818 32.271 -3.453 RESID 20 (M): H 8.421 8.421 7.336 1.085 RESID 21 (A): N 124.076 124.076 120.692 3.384 RESID 21 (A): HA 4.095 4.095 4.240 -0.145 RESID 21 (A): CA 55.540 55.540 54.746 0.794 RESID 21 (A): CB 17.316 17.316 18.160 -0.844 RESID 21 (A): H 8.107 8.107 7.632 0.475 RESID 22 (T): N 111.538 111.538 112.682 -1.144 RESID 22 (T): HA 4.236 4.236 4.152 0.084 RESID 22 (T): CA 64.631 64.631 64.416 0.215 RESID 22 (T): CB 69.311 69.311 68.830 0.481 RESID 22 (T): H 7.590 7.590 7.891 -0.301 RESID 23 (Q): N 118.055 118.055 118.614 -0.559 RESID 23 (Q): HA 4.361 4.361 4.377 -0.016 RESID 23 (Q): CA 53.733 53.733 55.674 -1.941 RESID 23 (Q): CB 28.847 28.847 29.225 -0.378 RESID 23 (Q): H 7.219 7.219 7.441 -0.222 RESID 24 (G): N 106.367 106.367 107.494 -1.127 RESID 24 (G): CA 45.484 45.484 45.130 0.354 RESID 24 (G): H 7.641 7.641 7.744 -0.103 RESID 25 (V): N 120.869 120.869 121.722 -0.853 RESID 25 (V): HA 4.262 4.262 4.280 -0.018 RESID 25 (V): CA 60.880 60.880 61.007 -0.127 RESID 25 (V): CB 33.830 33.830 32.658 1.172 RESID 25 (V): H 7.664 7.664 7.855 -0.191 RESID 26 (I): N 128.372 128.372 128.121 0.251 RESID 26 (I): HA 3.923 3.923 4.109 -0.186 RESID 26 (I): CA 59.995 59.995 59.956 0.039 RESID 26 (I): CB 36.936 36.936 37.373 -0.437 RESID 26 (I): H 9.003 9.003 8.461 0.542 RESID 27 (L): N 130.068 130.068 126.104 3.964 RESID 27 (L): HA 5.214 5.214 4.640 0.574 RESID 27 (L): CA 53.023 53.023 53.689 -0.666 RESID 27 (L): CB 44.804 44.804 44.146 0.658 RESID 27 (L): H 8.291 8.291 8.290 0.001 RESID 28 (T): N 111.171 111.171 115.343 -4.172 RESID 28 (T): HA 4.763 4.763 4.516 0.247 RESID 28 (T): CA 60.132 60.132 61.417 -1.285 RESID 28 (T): CB 71.760 71.760 70.635 1.125 RESID 28 (T): H 8.948 8.948 8.231 0.717 RESID 29 (I): N 121.390 121.390 121.869 -0.479 RESID 29 (I): HA 5.310 5.310 4.419 0.891 RESID 29 (I): CA 59.908 59.908 60.164 -0.256 RESID 29 (I): CB 40.768 40.768 39.800 0.968 RESID 29 (I): H 8.713 8.713 8.368 0.345 RESID 30 (Q): N 127.776 127.776 124.115 3.661 RESID 30 (Q): HA 4.772 4.772 4.557 0.215 RESID 30 (Q): CA 54.629 54.629 55.186 -0.557 RESID 30 (Q): CB 31.309 31.309 29.684 1.625 RESID 30 (Q): H 9.518 9.518 8.512 1.006 RESID 31 (Q): N 125.893 125.893 122.835 3.058 RESID 31 (Q): HA 5.263 5.263 4.442 0.821 RESID 31 (Q): CA 55.010 55.010 55.564 -0.554 RESID 31 (Q): CB 30.396 30.396 29.476 0.920 RESID 31 (Q): H 9.029 9.029 8.611 0.418 RESID 32 (H): N 121.451 121.451 122.793 -1.342 RESID 32 (H): HA 4.966 4.966 4.622 0.344 RESID 32 (H): CA 54.514 54.514 56.064 -1.550 RESID 32 (H): CB 30.661 30.661 30.839 -0.178 RESID 32 (H): H 8.912 8.912 8.520 0.392 RESID 33 (N): N 121.954 121.954 117.868 4.086 RESID 33 (N): HA 5.200 5.200 4.865 0.335 RESID 33 (N): CA 53.106 53.106 52.827 0.279 RESID 33 (N): CB 40.448 40.448 41.090 -0.642 RESID 33 (N): H 8.940 8.940 8.776 0.164 RESID 34 (Q): N 123.175 123.175 121.192 1.983 RESID 34 (Q): HA 4.619 4.619 4.862 -0.243 RESID 34 (Q): CA 55.582 55.582 55.133 0.449 RESID 34 (Q): CB 32.175 32.175 31.946 0.229 RESID 34 (Q): H 8.648 8.648 8.764 -0.116 RESID 35 (S): N 118.568 118.568 116.615 1.953 RESID 35 (S): HA 4.784 4.784 4.622 0.162 RESID 35 (S): CA 57.693 57.693 58.089 -0.396 RESID 35 (S): CB 64.218 64.218 64.065 0.153 RESID 35 (S): H 8.744 8.744 8.307 0.437 RESID 36 (D): N 127.988 127.988 125.248 2.740 RESID 36 (D): HA 4.987 4.987 4.810 0.177 RESID 36 (D): CA 54.132 54.132 53.749 0.383 RESID 36 (D): CB 41.904 41.904 41.856 0.048 RESID 36 (D): H 8.909 8.909 8.511 0.398 RESID 37 (V): N 122.751 122.751 123.997 -1.246 RESID 37 (V): HA 4.977 4.977 4.397 0.580 RESID 37 (V): CA 61.821 61.821 61.737 0.084 RESID 37 (V): CB 33.099 33.099 31.845 1.254 RESID 37 (V): H 8.691 8.691 8.482 0.209 RESID 38 (W): N 128.913 128.913 127.420 1.493 RESID 38 (W): HA 5.082 5.082 5.007 0.075 RESID 38 (W): CA 56.773 56.773 55.457 1.316 RESID 38 (W): CB 32.208 32.208 29.475 2.733 RESID 38 (W): H 9.644 9.644 7.781 1.863 RESID 39 (L): N 122.523 122.523 121.961 0.562 RESID 39 (L): HA 4.851 4.851 4.677 0.174 RESID 39 (L): CA 53.407 53.407 54.995 -1.588 RESID 39 (L): CB 46.898 46.898 44.534 2.364 RESID 39 (L): H 9.378 9.378 8.344 1.034 RESID 40 (A): N 129.759 129.759 125.678 4.081 RESID 40 (A): HA 4.578 4.578 4.417 0.161 RESID 40 (A): CA 54.291 54.291 52.705 1.587 RESID 40 (A): CB 19.036 19.036 19.148 -0.112 RESID 40 (A): H 8.806 8.806 8.458 0.348 RESID 41 (D): N 115.611 115.611 119.767 -4.156 RESID 41 (D): HA 4.825 4.825 4.630 0.195 RESID 41 (D): CA 52.017 52.017 53.389 -1.372 RESID 41 (D): CB 38.617 38.617 39.783 -1.166 RESID 41 (D): H 7.774 7.774 8.380 -0.606 RESID 42 (E): N 123.031 123.031 123.716 -0.685 RESID 42 (E): HA 3.634 3.634 3.872 -0.238 RESID 42 (E): CA 59.689 59.689 59.639 0.050 RESID 42 (E): CB 28.633 28.633 29.631 -0.998 RESID 42 (E): H 8.508 8.508 8.165 0.343 RESID 43 (S): N 116.358 116.358 113.930 2.428 RESID 43 (S): HA 4.373 4.373 4.151 0.222 RESID 43 (S): CA 61.171 61.171 60.819 0.352 RESID 43 (S): CB 62.526 62.526 62.965 -0.439 RESID 43 (S): H 8.325 8.325 7.974 0.351 RESID 44 (Q): N 118.846 118.846 118.997 -0.151 RESID 44 (Q): HA 4.662 4.662 4.312 0.350 RESID 44 (Q): CA 54.473 54.473 56.228 -1.755 RESID 44 (Q): CB 28.135 28.135 28.410 -0.275 RESID 44 (Q): H 7.741 7.741 7.983 -0.242 RESID 45 (A): N 122.785 122.785 123.293 -0.508 RESID 45 (A): HA 3.550 3.550 3.963 -0.413 RESID 45 (A): CA 56.963 56.963 55.263 1.700 RESID 45 (A): CB 18.797 18.797 18.126 0.671 RESID 45 (A): H 7.567 7.567 7.867 -0.300 RESID 46 (E): N 116.794 116.794 118.113 -1.319 RESID 46 (E): HA 4.032 4.032 3.958 0.074 RESID 46 (E): CA 59.820 59.820 59.637 0.183 RESID 46 (E): CB 28.688 28.688 29.172 -0.484 RESID 46 (E): H 8.686 8.686 8.000 0.686 RESID 47 (R): N 122.101 122.101 120.592 1.509 RESID 47 (R): HA 4.245 4.245 4.036 0.209 RESID 47 (R): CA 58.813 58.813 59.198 -0.385 RESID 47 (R): CB 30.066 30.066 30.105 -0.039 RESID 47 (R): H 8.042 8.042 8.036 0.006 RESID 48 (V): N 118.395 118.395 116.856 1.539 RESID 48 (V): HA 3.650 3.650 3.711 -0.061 RESID 48 (V): CA 66.962 66.962 65.254 1.708 RESID 48 (V): CB 31.254 31.254 30.443 0.811 RESID 48 (V): H 8.466 8.466 8.194 0.272 RESID 49 (R): N 119.126 119.126 120.999 -1.873 RESID 49 (R): HA 3.871 3.871 3.934 -0.063 RESID 49 (R): CA 60.756 60.756 59.888 0.868 RESID 49 (R): CB 29.559 29.559 29.862 -0.303 RESID 49 (R): H 8.604 8.604 7.998 0.606 RESID 50 (A): N 123.287 123.287 121.945 1.342 RESID 50 (A): HA 4.274 4.274 4.076 0.198 RESID 50 (A): CA 55.122 55.122 55.228 -0.106 RESID 50 (A): CB 18.008 18.008 18.035 -0.027 RESID 50 (A): H 8.081 8.081 8.044 0.037 RESID 51 (E): N 118.576 118.576 118.543 0.033 RESID 51 (E): HA 4.449 4.449 3.994 0.455 RESID 51 (E): CA 58.341 58.341 58.642 -0.301 RESID 51 (E): CB 30.118 30.118 29.099 1.018 RESID 51 (E): H 8.386 8.386 7.921 0.465 RESID 52 (L): N 122.397 122.397 120.692 1.705 RESID 52 (L): HA 3.938 3.938 4.002 -0.064 RESID 52 (L): CA 57.745 57.745 58.418 -0.673 RESID 52 (L): CB 41.243 41.243 41.724 -0.481 RESID 52 (L): H 8.976 8.976 8.402 0.574 RESID 53 (A): N 119.025 119.025 120.759 -1.734 RESID 53 (A): HA 4.054 4.054 3.957 0.097 RESID 53 (A): CA 55.094 55.094 55.174 -0.080 RESID 53 (A): CB 17.597 17.597 18.144 -0.547 RESID 53 (A): H 7.418 7.418 8.082 -0.664 RESID 54 (R): N 116.311 116.311 117.374 -1.063 RESID 54 (R): HA 4.136 4.136 4.330 -0.194 RESID 54 (R): CA 58.686 58.686 58.238 0.448 RESID 54 (R): CB 30.440 30.440 30.307 0.133 RESID 54 (R): H 7.316 7.316 7.784 -0.468 RESID 55 (F): N 122.048 122.048 120.606 1.442 RESID 55 (F): HA 4.033 4.033 4.444 -0.411 RESID 55 (F): CA 60.786 60.786 59.860 0.926 RESID 55 (F): CB 40.056 40.056 39.608 0.448 RESID 55 (F): H 8.729 8.729 7.969 0.760 RESID 56 (L): N 116.538 116.538 121.029 -4.491 RESID 56 (L): HA 4.043 4.043 3.923 0.120 RESID 56 (L): CA 55.717 55.717 57.766 -2.049 RESID 56 (L): CB 42.035 42.035 41.888 0.147 RESID 56 (L): H 8.133 8.133 8.754 -0.621 RESID 57 (E): N 118.454 118.454 116.691 1.763 RESID 57 (E): HA 4.104 4.104 4.167 -0.063 RESID 57 (E): CA 57.554 57.554 56.786 0.768 RESID 57 (E): CB 30.026 30.026 29.736 0.289 RESID 57 (E): H 7.479 7.479 7.951 -0.472 RESID 58 (N): N 116.134 116.134 119.798 -3.664 RESID 58 (N): HA 4.906 4.906 4.999 -0.093 RESID 58 (N): CA 51.164 51.164 50.086 1.078 RESID 58 (N): CB 38.811 38.811 38.280 0.531 RESID 58 (N): H 7.722 7.722 7.800 -0.078 RESID 59 (P): HA 4.090 4.090 4.314 -0.224 RESID 59 (P): CA 63.883 63.883 63.249 0.634 RESID 59 (P): CB 31.856 31.856 30.566 1.290 RESID 60 (A): N 123.290 123.290 127.447 -4.157 RESID 60 (A): HA 4.196 4.196 4.336 -0.140 RESID 60 (A): CA 52.877 52.877 52.797 0.080 RESID 60 (A): CB 18.898 18.898 20.361 -1.463 RESID 60 (A): H 7.995 7.995 7.882 0.113 RESID 61 (D): N 118.409 118.409 119.400 -0.991 RESID 61 (D): HA 4.575 4.575 4.516 0.059 RESID 61 (D): CA 54.274 54.274 56.502 -2.228 RESID 61 (D): CB 40.887 40.887 41.394 -0.507 RESID 61 (D): H 7.985 7.985 8.292 -0.307 RESID 62 (L): N 121.754 121.754 118.303 3.451 RESID 62 (L): HA 4.170 4.170 4.213 -0.043 RESID 62 (L): CA 55.673 55.673 57.228 -1.555 RESID 62 (L): CB 41.992 41.992 41.390 0.602 RESID 62 (L): H 7.921 7.921 8.316 -0.395 N HA C CA CB H RESID 3 (M): 4.021 -1.045 ----- -0.271 -1.835 0.156 RESID 4 (I): 4.519 -0.131 ----- -2.393 0.013 0.349 RESID 5 (T): -0.906 -0.022 ----- -1.421 30.120 -0.260 RESID 6 (S): -0.568 0.742 ----- -0.877 0.828 -0.288 RESID 7 (F): -2.419 0.296 ----- 0.225 3.192 0.632 RESID 8 (A): ----- 0.129 ----- 1.534 -0.104 ----- RESID 9 (N): -1.023 0.379 ----- -2.757 -0.584 0.100 RESID 10 (P): ----- -0.110 ----- -0.497 0.042 ----- RESID 11 (R): -0.587 0.053 ----- 0.200 1.212 -0.708 RESID 12 (V): 2.796 -0.168 ----- -0.271 1.056 -0.609 RESID 13 (A): -3.152 -0.869 ----- -1.004 0.684 -1.046 RESID 14 (Q): -4.044 -0.327 ----- -0.608 0.156 -0.447 RESID 15 (A): -1.030 0.269 ----- -0.112 -0.275 -0.033 RESID 16 (F): 2.690 -0.865 ----- -1.429 -0.257 -0.584 RESID 17 (V): 4.304 -0.424 ----- 2.584 0.529 -0.127 RESID 18 (D): 1.475 -0.016 ----- 0.051 -1.192 1.236 RESID 19 (Y): 3.636 0.156 ----- 0.595 0.118 0.155 RESID 20 (M): 0.860 0.149 ----- -0.950 -3.453 1.085 RESID 21 (A): 3.384 -0.145 ----- 0.794 -0.844 0.475 RESID 22 (T): -1.144 0.084 ----- 0.215 0.481 -0.301 RESID 23 (Q): -0.559 -0.016 ----- -1.941 -0.378 -0.222 RESID 24 (G): -1.127 ----- ----- 0.354 ----- -0.103 RESID 25 (V): -0.853 -0.018 ----- -0.127 1.172 -0.191 RESID 26 (I): 0.251 -0.186 ----- 0.039 -0.437 0.542 RESID 27 (L): 3.964 0.574 ----- -0.666 0.658 0.001 RESID 28 (T): -4.172 0.247 ----- -1.285 1.125 0.717 RESID 29 (I): -0.479 0.891 ----- -0.256 0.968 0.345 RESID 30 (Q): 3.661 0.215 ----- -0.557 1.625 1.006 RESID 31 (Q): 3.058 0.821 ----- -0.554 0.920 0.418 RESID 32 (H): -1.342 0.344 ----- -1.550 -0.178 0.392 RESID 33 (N): 4.086 0.335 ----- 0.279 -0.642 0.164 RESID 34 (Q): 1.983 -0.243 ----- 0.449 0.229 -0.116 RESID 35 (S): 1.953 0.162 ----- -0.396 0.153 0.437 RESID 36 (D): 2.740 0.177 ----- 0.383 0.048 0.398 RESID 37 (V): -1.246 0.580 ----- 0.084 1.254 0.209 RESID 38 (W): 1.493 0.075 ----- 1.316 2.733 1.863 RESID 39 (L): 0.562 0.174 ----- -1.588 2.364 1.034 RESID 40 (A): 4.081 0.161 ----- 1.587 -0.112 0.348 RESID 41 (D): -4.156 0.195 ----- -1.372 -1.166 -0.606 RESID 42 (E): -0.685 -0.238 ----- 0.050 -0.998 0.343 RESID 43 (S): 2.428 0.222 ----- 0.352 -0.439 0.351 RESID 44 (Q): -0.151 0.350 ----- -1.755 -0.275 -0.242 RESID 45 (A): -0.508 -0.413 ----- 1.700 0.671 -0.300 RESID 46 (E): -1.319 0.074 ----- 0.183 -0.484 0.686 RESID 47 (R): 1.509 0.209 ----- -0.385 -0.039 0.006 RESID 48 (V): 1.539 -0.061 ----- 1.708 0.811 0.272 RESID 49 (R): -1.873 -0.063 ----- 0.868 -0.303 0.606 RESID 50 (A): 1.342 0.198 ----- -0.106 -0.027 0.037 RESID 51 (E): 0.033 0.455 ----- -0.301 1.018 0.465 RESID 52 (L): 1.705 -0.064 ----- -0.673 -0.481 0.574 RESID 53 (A): -1.734 0.097 ----- -0.080 -0.547 -0.664 RESID 54 (R): -1.063 -0.194 ----- 0.448 0.133 -0.468 RESID 55 (F): 1.442 -0.411 ----- 0.926 0.448 0.760 RESID 56 (L): -4.491 0.120 ----- -2.049 0.147 -0.621 RESID 57 (E): 1.763 -0.063 ----- 0.768 0.289 -0.472 RESID 58 (N): -3.664 -0.093 ----- 1.078 0.531 -0.078 RESID 59 (P): ----- -0.224 ----- 0.634 1.290 ----- RESID 60 (A): -4.157 -0.140 ----- 0.080 -1.463 0.113 RESID 61 (D): -0.991 0.059 ----- -2.228 -0.507 -0.307 RESID 62 (L): 3.451 -0.043 ----- -1.555 0.602 -0.395 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 58 Average Difference: -0.341 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 62 Average Difference: -0.051 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 61 Average Difference: 0.221 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 4.051 ppm Count: 60 Average Difference: -0.733 +/- 4.017 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 58 Average Difference: -0.134 +/- 0.554 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.194 -1.321 RESID 2 (L): HA 4.840 4.840 4.784 0.056 RESID 2 (L): CA 53.699 53.699 54.759 -1.060 RESID 2 (L): CB 46.543 46.543 43.555 2.988 RESID 2 (L): H 8.977 8.977 8.398 0.579 RESID 3 (M): N 128.873 128.873 123.927 4.946 RESID 3 (M): HA 3.402 3.402 4.394 -0.992 RESID 3 (M): CA 55.648 55.648 55.942 -0.294 RESID 3 (M): CB 31.068 31.068 32.652 -1.584 RESID 3 (M): H 8.669 8.669 8.468 0.201 RESID 4 (I): N 127.600 127.600 123.336 4.264 RESID 4 (I): HA 3.923 3.923 4.068 -0.145 RESID 4 (I): CA 59.664 59.664 62.102 -2.438 RESID 4 (I): CB 37.874 37.874 37.868 0.006 RESID 4 (I): H 8.843 8.843 8.520 0.323 RESID 5 (T): N 109.859 109.859 110.606 -0.747 RESID 5 (T): HA 4.232 4.232 4.288 -0.056 RESID 5 (T): CA 60.044 60.044 61.438 -1.394 RESID 5 (T): CB 98.915 98.915 69.011 29.904 RESID 5 (T): H 7.255 7.255 7.683 -0.428 RESID 6 (S): N 116.037 116.037 116.839 -0.802 RESID 6 (S): HA 5.353 5.353 4.754 0.599 RESID 6 (S): CA 56.774 56.774 57.892 -1.118 RESID 6 (S): CB 64.813 64.813 64.201 0.612 RESID 6 (S): H 7.717 7.717 8.080 -0.363 RESID 7 (F): N 121.810 121.810 123.697 -1.887 RESID 7 (F): HA 4.911 4.911 4.618 0.293 RESID 7 (F): CA 56.763 56.763 57.457 -0.694 RESID 7 (F): CB 43.423 43.423 40.992 2.431 RESID 7 (F): H 8.928 8.928 8.331 0.597 RESID 8 (A): HA 4.595 4.595 4.538 0.057 RESID 8 (A): CA 53.578 53.578 52.003 1.575 RESID 8 (A): CB 19.050 19.050 19.153 -0.103 RESID 9 (N): N 116.543 116.543 117.526 -0.983 RESID 9 (N): HA 5.250 5.250 4.974 0.276 RESID 9 (N): CA 49.672 49.672 52.026 -2.354 RESID 9 (N): CB 39.758 39.758 40.530 -0.772 RESID 9 (N): H 8.133 8.133 8.078 0.055 RESID 10 (P): HA 4.338 4.338 4.482 -0.144 RESID 10 (P): CA 64.578 64.578 65.028 -0.450 RESID 10 (P): CB 32.355 32.355 32.217 0.138 RESID 11 (R): N 118.730 118.730 119.422 -0.692 RESID 11 (R): HA 4.154 4.154 4.026 0.128 RESID 11 (R): CA 58.851 58.851 59.708 -0.857 RESID 11 (R): CB 29.603 29.603 29.130 0.473 RESID 11 (R): H 8.091 8.091 8.589 -0.498 RESID 12 (V): N 122.396 122.396 119.219 3.177 RESID 12 (V): HA 3.635 3.635 3.686 -0.051 RESID 12 (V): CA 65.532 65.532 65.151 0.381 RESID 12 (V): CB 31.762 31.762 30.967 0.795 RESID 12 (V): H 7.235 7.235 7.793 -0.558 RESID 13 (A): N 119.674 119.674 122.203 -2.529 RESID 13 (A): HA 3.124 3.124 3.719 -0.595 RESID 13 (A): CA 54.715 54.715 55.681 -0.966 RESID 13 (A): CB 18.757 18.757 18.012 0.745 RESID 13 (A): H 6.857 6.857 7.716 -0.859 RESID 14 (Q): N 115.202 115.202 119.152 -3.950 RESID 14 (Q): HA 3.683 3.683 3.988 -0.305 RESID 14 (Q): CA 57.788 57.788 58.286 -0.498 RESID 14 (Q): CB 28.407 28.407 28.188 0.219 RESID 14 (Q): H 7.800 7.800 8.280 -0.480 RESID 15 (A): N 121.416 121.416 122.382 -0.966 RESID 15 (A): HA 4.297 4.297 3.962 0.335 RESID 15 (A): CA 54.990 54.990 55.085 -0.095 RESID 15 (A): CB 17.736 17.736 18.111 -0.376 RESID 15 (A): H 7.882 7.882 7.827 0.055 RESID 16 (F): N 120.765 120.765 118.115 2.650 RESID 16 (F): HA 3.612 3.612 4.393 -0.781 RESID 16 (F): CA 61.141 61.141 62.734 -1.593 RESID 16 (F): CB 38.658 38.658 39.014 -0.356 RESID 16 (F): H 8.150 8.150 8.620 -0.470 RESID 17 (V): N 120.622 120.622 118.026 2.596 RESID 17 (V): HA 3.211 3.211 3.538 -0.327 RESID 17 (V): CA 67.635 67.635 66.154 1.481 RESID 17 (V): CB 31.503 31.503 31.425 0.078 RESID 17 (V): H 8.193 8.193 8.180 0.013 RESID 18 (D): N 123.142 123.142 122.120 1.022 RESID 18 (D): HA 4.393 4.393 4.372 0.021 RESID 18 (D): CA 57.549 57.549 57.224 0.325 RESID 18 (D): CB 39.822 39.822 40.764 -0.942 RESID 18 (D): H 9.093 9.093 8.183 0.910 RESID 19 (Y): N 122.100 122.100 118.895 3.205 RESID 19 (Y): HA 4.389 4.389 4.330 0.059 RESID 19 (Y): CA 60.794 60.794 60.368 0.426 RESID 19 (Y): CB 37.987 37.987 38.124 -0.137 RESID 19 (Y): H 8.142 8.142 8.098 0.044 RESID 20 (M): N 119.265 119.265 117.179 2.086 RESID 20 (M): HA 3.987 3.987 3.611 0.376 RESID 20 (M): CA 56.147 56.147 56.824 -0.677 RESID 20 (M): CB 28.818 28.818 31.877 -3.059 RESID 20 (M): H 8.421 8.421 7.528 0.893 RESID 21 (A): N 124.076 124.076 121.947 2.129 RESID 21 (A): HA 4.095 4.095 4.206 -0.111 RESID 21 (A): CA 55.540 55.540 54.855 0.685 RESID 21 (A): CB 17.316 17.316 18.305 -0.989 RESID 21 (A): H 8.107 8.107 7.916 0.191 RESID 22 (T): N 111.538 111.538 111.923 -0.385 RESID 22 (T): HA 4.236 4.236 4.091 0.145 RESID 22 (T): CA 64.631 64.631 64.644 -0.013 RESID 22 (T): CB 69.311 69.311 68.521 0.790 RESID 22 (T): H 7.590 7.590 7.777 -0.187 RESID 23 (Q): N 118.055 118.055 118.163 -0.108 RESID 23 (Q): HA 4.361 4.361 4.363 -0.002 RESID 23 (Q): CA 53.733 53.733 55.908 -2.175 RESID 23 (Q): CB 28.847 28.847 29.154 -0.307 RESID 23 (Q): H 7.219 7.219 7.850 -0.631 RESID 24 (G): N 106.367 106.367 107.513 -1.146 RESID 24 (G): CA 45.484 45.484 45.013 0.471 RESID 24 (G): H 7.641 7.641 7.748 -0.107 RESID 25 (V): N 120.869 120.869 120.885 -0.016 RESID 25 (V): HA 4.262 4.262 4.315 -0.053 RESID 25 (V): CA 60.880 60.880 61.116 -0.236 RESID 25 (V): CB 33.830 33.830 33.093 0.737 RESID 25 (V): H 7.664 7.664 8.171 -0.507 RESID 26 (I): N 128.372 128.372 127.292 1.080 RESID 26 (I): HA 3.923 3.923 4.115 -0.192 RESID 26 (I): CA 59.995 59.995 60.173 -0.178 RESID 26 (I): CB 36.936 36.936 37.309 -0.373 RESID 26 (I): H 9.003 9.003 8.457 0.546 RESID 27 (L): N 130.068 130.068 127.136 2.932 RESID 27 (L): HA 5.214 5.214 4.701 0.513 RESID 27 (L): CA 53.023 53.023 53.411 -0.388 RESID 27 (L): CB 44.804 44.804 44.394 0.410 RESID 27 (L): H 8.291 8.291 8.359 -0.068 RESID 28 (T): N 111.171 111.171 115.406 -4.235 RESID 28 (T): HA 4.763 4.763 4.550 0.213 RESID 28 (T): CA 60.132 60.132 61.392 -1.260 RESID 28 (T): CB 71.760 71.760 70.582 1.178 RESID 28 (T): H 8.948 8.948 8.227 0.721 RESID 29 (I): N 121.390 121.390 121.627 -0.237 RESID 29 (I): HA 5.310 5.310 4.424 0.886 RESID 29 (I): CA 59.908 59.908 60.307 -0.399 RESID 29 (I): CB 40.768 40.768 39.783 0.985 RESID 29 (I): H 8.713 8.713 8.373 0.340 RESID 30 (Q): N 127.776 127.776 123.966 3.810 RESID 30 (Q): HA 4.772 4.772 4.571 0.201 RESID 30 (Q): CA 54.629 54.629 55.270 -0.641 RESID 30 (Q): CB 31.309 31.309 29.736 1.573 RESID 30 (Q): H 9.518 9.518 8.534 0.984 RESID 31 (Q): N 125.893 125.893 123.602 2.291 RESID 31 (Q): HA 5.263 5.263 4.508 0.755 RESID 31 (Q): CA 55.010 55.010 55.584 -0.574 RESID 31 (Q): CB 30.396 30.396 29.020 1.376 RESID 31 (Q): H 9.029 9.029 8.697 0.332 RESID 32 (H): N 121.451 121.451 123.963 -2.512 RESID 32 (H): HA 4.966 4.966 4.341 0.625 RESID 32 (H): CA 54.514 54.514 56.618 -2.104 RESID 32 (H): CB 30.661 30.661 30.701 -0.041 RESID 32 (H): H 8.912 8.912 8.683 0.229 RESID 33 (N): N 121.954 121.954 119.386 2.568 RESID 33 (N): HA 5.200 5.200 4.807 0.393 RESID 33 (N): CA 53.106 53.106 52.914 0.192 RESID 33 (N): CB 40.448 40.448 40.810 -0.362 RESID 33 (N): H 8.940 8.940 8.822 0.118 RESID 34 (Q): N 123.175 123.175 122.328 0.847 RESID 34 (Q): HA 4.619 4.619 4.632 -0.013 RESID 34 (Q): CA 55.582 55.582 55.470 0.112 RESID 34 (Q): CB 32.175 32.175 31.041 1.134 RESID 34 (Q): H 8.648 8.648 8.565 0.083 RESID 35 (S): N 118.568 118.568 121.100 -2.532 RESID 35 (S): HA 4.784 4.784 4.667 0.117 RESID 35 (S): CA 57.693 57.693 58.038 -0.345 RESID 35 (S): CB 64.218 64.218 63.382 0.836 RESID 35 (S): H 8.744 8.744 8.617 0.127 RESID 36 (D): N 127.988 127.988 126.870 1.118 RESID 36 (D): HA 4.987 4.987 4.855 0.132 RESID 36 (D): CA 54.132 54.132 53.994 0.138 RESID 36 (D): CB 41.904 41.904 41.938 -0.034 RESID 36 (D): H 8.909 8.909 8.622 0.287 RESID 37 (V): N 122.751 122.751 123.058 -0.307 RESID 37 (V): HA 4.977 4.977 4.415 0.562 RESID 37 (V): CA 61.821 61.821 61.464 0.357 RESID 37 (V): CB 33.099 33.099 32.086 1.013 RESID 37 (V): H 8.691 8.691 8.494 0.197 RESID 38 (W): N 128.913 128.913 127.860 1.053 RESID 38 (W): HA 5.082 5.082 5.063 0.019 RESID 38 (W): CA 56.773 56.773 55.688 1.085 RESID 38 (W): CB 32.208 32.208 29.559 2.649 RESID 38 (W): H 9.644 9.644 7.799 1.845 RESID 39 (L): N 122.523 122.523 121.507 1.016 RESID 39 (L): HA 4.851 4.851 4.668 0.183 RESID 39 (L): CA 53.407 53.407 55.118 -1.711 RESID 39 (L): CB 46.898 46.898 44.600 2.298 RESID 39 (L): H 9.378 9.378 8.350 1.028 RESID 40 (A): N 129.759 129.759 125.621 4.138 RESID 40 (A): HA 4.578 4.578 4.431 0.147 RESID 40 (A): CA 54.291 54.291 52.639 1.652 RESID 40 (A): CB 19.036 19.036 19.187 -0.151 RESID 40 (A): H 8.806 8.806 8.446 0.360 RESID 41 (D): N 115.611 115.611 119.464 -3.853 RESID 41 (D): HA 4.825 4.825 4.642 0.183 RESID 41 (D): CA 52.017 52.017 53.451 -1.434 RESID 41 (D): CB 38.617 38.617 39.771 -1.154 RESID 41 (D): H 7.774 7.774 8.383 -0.609 RESID 42 (E): N 123.031 123.031 124.939 -1.908 RESID 42 (E): HA 3.634 3.634 3.943 -0.309 RESID 42 (E): CA 59.689 59.689 59.650 0.039 RESID 42 (E): CB 28.633 28.633 29.654 -1.021 RESID 42 (E): H 8.508 8.508 8.361 0.147 RESID 43 (S): N 116.358 116.358 115.562 0.796 RESID 43 (S): HA 4.373 4.373 4.131 0.242 RESID 43 (S): CA 61.171 61.171 60.992 0.179 RESID 43 (S): CB 62.526 62.526 62.858 -0.331 RESID 43 (S): H 8.325 8.325 8.046 0.279 RESID 44 (Q): N 118.846 118.846 118.858 -0.012 RESID 44 (Q): HA 4.662 4.662 4.316 0.346 RESID 44 (Q): CA 54.473 54.473 56.114 -1.641 RESID 44 (Q): CB 28.135 28.135 28.226 -0.091 RESID 44 (Q): H 7.741 7.741 7.976 -0.235 RESID 45 (A): N 122.785 122.785 122.513 0.272 RESID 45 (A): HA 3.550 3.550 4.021 -0.471 RESID 45 (A): CA 56.963 56.963 55.202 1.761 RESID 45 (A): CB 18.797 18.797 18.342 0.455 RESID 45 (A): H 7.567 7.567 7.878 -0.311 RESID 46 (E): N 116.794 116.794 117.946 -1.152 RESID 46 (E): HA 4.032 4.032 4.052 -0.020 RESID 46 (E): CA 59.820 59.820 59.312 0.508 RESID 46 (E): CB 28.688 28.688 29.523 -0.835 RESID 46 (E): H 8.686 8.686 8.003 0.683 RESID 47 (R): N 122.101 122.101 120.384 1.717 RESID 47 (R): HA 4.245 4.245 4.066 0.179 RESID 47 (R): CA 58.813 58.813 58.924 -0.111 RESID 47 (R): CB 30.066 30.066 29.490 0.576 RESID 47 (R): H 8.042 8.042 8.175 -0.133 RESID 48 (V): N 118.395 118.395 117.065 1.330 RESID 48 (V): HA 3.650 3.650 3.821 -0.171 RESID 48 (V): CA 66.962 66.962 66.026 0.936 RESID 48 (V): CB 31.254 31.254 31.455 -0.201 RESID 48 (V): H 8.466 8.466 8.361 0.105 RESID 49 (R): N 119.126 119.126 120.726 -1.600 RESID 49 (R): HA 3.871 3.871 3.940 -0.069 RESID 49 (R): CA 60.756 60.756 59.861 0.895 RESID 49 (R): CB 29.559 29.559 29.934 -0.375 RESID 49 (R): H 8.604 8.604 7.693 0.911 RESID 50 (A): N 123.287 123.287 121.941 1.346 RESID 50 (A): HA 4.274 4.274 4.156 0.118 RESID 50 (A): CA 55.122 55.122 55.159 -0.037 RESID 50 (A): CB 18.008 18.008 18.115 -0.107 RESID 50 (A): H 8.081 8.081 8.085 -0.004 RESID 51 (E): N 118.576 118.576 118.801 -0.225 RESID 51 (E): HA 4.449 4.449 4.016 0.433 RESID 51 (E): CA 58.341 58.341 58.753 -0.412 RESID 51 (E): CB 30.118 30.118 29.233 0.885 RESID 51 (E): H 8.386 8.386 7.774 0.612 RESID 52 (L): N 122.397 122.397 120.557 1.840 RESID 52 (L): HA 3.938 3.938 4.084 -0.146 RESID 52 (L): CA 57.745 57.745 58.452 -0.707 RESID 52 (L): CB 41.243 41.243 41.761 -0.518 RESID 52 (L): H 8.976 8.976 8.508 0.468 RESID 53 (A): N 119.025 119.025 120.854 -1.829 RESID 53 (A): HA 4.054 4.054 3.992 0.062 RESID 53 (A): CA 55.094 55.094 55.115 -0.021 RESID 53 (A): CB 17.597 17.597 18.148 -0.551 RESID 53 (A): H 7.418 7.418 7.964 -0.546 RESID 54 (R): N 116.311 116.311 117.328 -1.017 RESID 54 (R): HA 4.136 4.136 4.520 -0.384 RESID 54 (R): CA 58.686 58.686 58.091 0.595 RESID 54 (R): CB 30.440 30.440 30.460 -0.020 RESID 54 (R): H 7.316 7.316 7.787 -0.471 RESID 55 (F): N 122.048 122.048 121.123 0.925 RESID 55 (F): HA 4.033 4.033 4.370 -0.337 RESID 55 (F): CA 60.786 60.786 59.911 0.875 RESID 55 (F): CB 40.056 40.056 39.598 0.458 RESID 55 (F): H 8.729 8.729 8.001 0.728 RESID 56 (L): N 116.538 116.538 120.805 -4.267 RESID 56 (L): HA 4.043 4.043 3.924 0.119 RESID 56 (L): CA 55.717 55.717 57.848 -2.131 RESID 56 (L): CB 42.035 42.035 41.928 0.107 RESID 56 (L): H 8.133 8.133 8.809 -0.676 RESID 57 (E): N 118.454 118.454 116.871 1.583 RESID 57 (E): HA 4.104 4.104 4.159 -0.055 RESID 57 (E): CA 57.554 57.554 56.843 0.711 RESID 57 (E): CB 30.026 30.026 29.692 0.334 RESID 57 (E): H 7.479 7.479 8.020 -0.541 RESID 58 (N): N 116.134 116.134 119.781 -3.647 RESID 58 (N): HA 4.906 4.906 4.982 -0.076 RESID 58 (N): CA 51.164 51.164 50.391 0.773 RESID 58 (N): CB 38.811 38.811 38.776 0.035 RESID 58 (N): H 7.722 7.722 7.768 -0.046 RESID 59 (P): HA 4.090 4.090 4.301 -0.211 RESID 59 (P): CA 63.883 63.883 63.246 0.637 RESID 59 (P): CB 31.856 31.856 30.908 0.948 RESID 60 (A): N 123.290 123.290 127.751 -4.461 RESID 60 (A): HA 4.196 4.196 4.320 -0.124 RESID 60 (A): CA 52.877 52.877 52.967 -0.090 RESID 60 (A): CB 18.898 18.898 20.175 -1.277 RESID 60 (A): H 7.995 7.995 7.879 0.116 RESID 61 (D): N 118.409 118.409 119.088 -0.679 RESID 61 (D): HA 4.575 4.575 4.534 0.041 RESID 61 (D): CA 54.274 54.274 56.353 -2.079 RESID 61 (D): CB 40.887 40.887 41.706 -0.819 RESID 61 (D): H 7.985 7.985 8.258 -0.273 RESID 62 (L): N 121.754 121.754 118.119 3.635 RESID 62 (L): HA 4.170 4.170 4.183 -0.013 RESID 62 (L): CA 55.673 55.673 57.170 -1.498 RESID 62 (L): CB 41.992 41.992 41.245 0.747 RESID 62 (L): H 7.921 7.921 8.241 -0.320 N HA C CA CB H RESID 3 (M): 4.946 -0.992 ----- -0.294 -1.584 0.201 RESID 4 (I): 4.264 -0.145 ----- -2.438 0.006 0.323 RESID 5 (T): -0.747 -0.056 ----- -1.394 29.904 -0.428 RESID 6 (S): -0.802 0.599 ----- -1.118 0.612 -0.363 RESID 7 (F): -1.887 0.293 ----- -0.694 2.431 0.597 RESID 8 (A): ----- 0.057 ----- 1.575 -0.103 ----- RESID 9 (N): -0.983 0.276 ----- -2.354 -0.772 0.055 RESID 10 (P): ----- -0.144 ----- -0.450 0.138 ----- RESID 11 (R): -0.692 0.128 ----- -0.857 0.473 -0.498 RESID 12 (V): 3.177 -0.051 ----- 0.381 0.795 -0.558 RESID 13 (A): -2.529 -0.595 ----- -0.966 0.745 -0.859 RESID 14 (Q): -3.950 -0.305 ----- -0.498 0.219 -0.480 RESID 15 (A): -0.966 0.335 ----- -0.095 -0.376 0.055 RESID 16 (F): 2.650 -0.781 ----- -1.593 -0.356 -0.470 RESID 17 (V): 2.596 -0.327 ----- 1.481 0.078 0.013 RESID 18 (D): 1.022 0.021 ----- 0.325 -0.942 0.910 RESID 19 (Y): 3.205 0.059 ----- 0.426 -0.137 0.044 RESID 20 (M): 2.086 0.376 ----- -0.677 -3.059 0.893 RESID 21 (A): 2.129 -0.111 ----- 0.685 -0.989 0.191 RESID 22 (T): -0.385 0.145 ----- -0.013 0.790 -0.187 RESID 23 (Q): -0.108 -0.002 ----- -2.175 -0.307 -0.631 RESID 24 (G): -1.146 ----- ----- 0.471 ----- -0.107 RESID 25 (V): -0.016 -0.053 ----- -0.236 0.737 -0.507 RESID 26 (I): 1.080 -0.192 ----- -0.178 -0.373 0.546 RESID 27 (L): 2.932 0.513 ----- -0.388 0.410 -0.068 RESID 28 (T): -4.235 0.213 ----- -1.260 1.178 0.721 RESID 29 (I): -0.237 0.886 ----- -0.399 0.985 0.340 RESID 30 (Q): 3.810 0.201 ----- -0.641 1.573 0.984 RESID 31 (Q): 2.291 0.755 ----- -0.574 1.376 0.332 RESID 32 (H): -2.512 0.625 ----- -2.104 -0.041 0.229 RESID 33 (N): 2.568 0.393 ----- 0.192 -0.362 0.118 RESID 34 (Q): 0.847 -0.013 ----- 0.112 1.134 0.083 RESID 35 (S): -2.532 0.117 ----- -0.345 0.836 0.127 RESID 36 (D): 1.118 0.132 ----- 0.138 -0.034 0.287 RESID 37 (V): -0.307 0.562 ----- 0.357 1.013 0.197 RESID 38 (W): 1.053 0.019 ----- 1.085 2.649 1.845 RESID 39 (L): 1.016 0.183 ----- -1.711 2.298 1.028 RESID 40 (A): 4.138 0.147 ----- 1.652 -0.151 0.360 RESID 41 (D): -3.853 0.183 ----- -1.434 -1.154 -0.609 RESID 42 (E): -1.908 -0.309 ----- 0.039 -1.021 0.147 RESID 43 (S): 0.796 0.242 ----- 0.179 -0.331 0.279 RESID 44 (Q): -0.012 0.346 ----- -1.641 -0.091 -0.235 RESID 45 (A): 0.272 -0.471 ----- 1.761 0.455 -0.311 RESID 46 (E): -1.152 -0.020 ----- 0.508 -0.835 0.683 RESID 47 (R): 1.717 0.179 ----- -0.111 0.576 -0.133 RESID 48 (V): 1.330 -0.171 ----- 0.936 -0.201 0.105 RESID 49 (R): -1.600 -0.069 ----- 0.895 -0.375 0.911 RESID 50 (A): 1.346 0.118 ----- -0.037 -0.107 -0.004 RESID 51 (E): -0.225 0.433 ----- -0.412 0.885 0.612 RESID 52 (L): 1.840 -0.146 ----- -0.707 -0.518 0.468 RESID 53 (A): -1.829 0.062 ----- -0.021 -0.551 -0.546 RESID 54 (R): -1.017 -0.384 ----- 0.595 -0.020 -0.471 RESID 55 (F): 0.925 -0.337 ----- 0.875 0.458 0.728 RESID 56 (L): -4.267 0.119 ----- -2.131 0.107 -0.676 RESID 57 (E): 1.583 -0.055 ----- 0.711 0.334 -0.541 RESID 58 (N): -3.647 -0.076 ----- 0.773 0.035 -0.046 RESID 59 (P): ----- -0.211 ----- 0.637 0.948 ----- RESID 60 (A): -4.461 -0.124 ----- -0.090 -1.277 0.116 RESID 61 (D): -0.679 0.041 ----- -2.079 -0.819 -0.273 RESID 62 (L): 3.635 -0.013 ----- -1.498 0.747 -0.320 DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 58 Average Difference: -0.179 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 62 Average Difference: -0.052 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 61 Average Difference: 0.293 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 3.997 ppm Count: 60 Average Difference: -0.684 +/- 3.972 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 58 Average Difference: -0.100 +/- 0.531 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.341 -1.468 RESID 2 (L): HA 4.840 4.840 4.729 0.111 RESID 2 (L): CA 53.699 53.699 54.667 -0.968 RESID 2 (L): CB 46.543 46.543 43.211 3.332 RESID 2 (L): H 8.977 8.977 8.296 0.681 RESID 3 (M): N 128.873 128.873 124.711 4.162 RESID 3 (M): HA 3.402 3.402 4.440 -1.038 RESID 3 (M): CA 55.648 55.648 56.001 -0.353 RESID 3 (M): CB 31.068 31.068 32.961 -1.893 RESID 3 (M): H 8.669 8.669 8.504 0.165 RESID 4 (I): N 127.600 127.600 123.450 4.150 RESID 4 (I): HA 3.923 3.923 4.097 -0.174 RESID 4 (I): CA 59.664 59.664 62.004 -2.340 RESID 4 (I): CB 37.874 37.874 37.873 0.001 RESID 4 (I): H 8.843 8.843 8.502 0.341 RESID 5 (T): N 109.859 109.859 111.122 -1.263 RESID 5 (T): HA 4.232 4.232 4.235 -0.003 RESID 5 (T): CA 60.044 60.044 61.565 -1.521 RESID 5 (T): CB 98.915 98.915 69.191 29.724 RESID 5 (T): H 7.255 7.255 7.487 -0.232 RESID 6 (S): N 116.037 116.037 116.252 -0.215 RESID 6 (S): HA 5.353 5.353 4.654 0.699 RESID 6 (S): CA 56.774 56.774 57.469 -0.695 RESID 6 (S): CB 64.813 64.813 64.283 0.530 RESID 6 (S): H 7.717 7.717 7.967 -0.250 RESID 7 (F): N 121.810 121.810 123.486 -1.676 RESID 7 (F): HA 4.911 4.911 4.653 0.258 RESID 7 (F): CA 56.763 56.763 56.521 0.242 RESID 7 (F): CB 43.423 43.423 40.414 3.009 RESID 7 (F): H 8.928 8.928 8.291 0.637 RESID 8 (A): HA 4.595 4.595 4.506 0.089 RESID 8 (A): CA 53.578 53.578 51.964 1.614 RESID 8 (A): CB 19.050 19.050 18.969 0.081 RESID 9 (N): N 116.543 116.543 117.361 -0.818 RESID 9 (N): HA 5.250 5.250 4.947 0.303 RESID 9 (N): CA 49.672 49.672 52.033 -2.361 RESID 9 (N): CB 39.758 39.758 40.449 -0.691 RESID 9 (N): H 8.133 8.133 7.984 0.149 RESID 10 (P): HA 4.338 4.338 4.477 -0.139 RESID 10 (P): CA 64.578 64.578 65.050 -0.472 RESID 10 (P): CB 32.355 32.355 32.218 0.137 RESID 11 (R): N 118.730 118.730 119.227 -0.497 RESID 11 (R): HA 4.154 4.154 4.047 0.107 RESID 11 (R): CA 58.851 58.851 59.745 -0.894 RESID 11 (R): CB 29.603 29.603 29.073 0.530 RESID 11 (R): H 8.091 8.091 8.725 -0.634 RESID 12 (V): N 122.396 122.396 119.124 3.272 RESID 12 (V): HA 3.635 3.635 3.722 -0.087 RESID 12 (V): CA 65.532 65.532 65.552 -0.020 RESID 12 (V): CB 31.762 31.762 30.781 0.981 RESID 12 (V): H 7.235 7.235 7.901 -0.666 RESID 13 (A): N 119.674 119.674 122.784 -3.110 RESID 13 (A): HA 3.124 3.124 4.061 -0.937 RESID 13 (A): CA 54.715 54.715 55.736 -1.021 RESID 13 (A): CB 18.757 18.757 18.159 0.598 RESID 13 (A): H 6.857 6.857 7.726 -0.869 RESID 14 (Q): N 115.202 115.202 119.340 -4.138 RESID 14 (Q): HA 3.683 3.683 4.007 -0.324 RESID 14 (Q): CA 57.788 57.788 58.328 -0.540 RESID 14 (Q): CB 28.407 28.407 28.221 0.186 RESID 14 (Q): H 7.800 7.800 8.181 -0.381 RESID 15 (A): N 121.416 121.416 122.381 -0.965 RESID 15 (A): HA 4.297 4.297 3.995 0.302 RESID 15 (A): CA 54.990 54.990 55.065 -0.075 RESID 15 (A): CB 17.736 17.736 17.913 -0.177 RESID 15 (A): H 7.882 7.882 8.023 -0.141 RESID 16 (F): N 120.765 120.765 118.205 2.560 RESID 16 (F): HA 3.612 3.612 4.411 -0.799 RESID 16 (F): CA 61.141 61.141 62.781 -1.640 RESID 16 (F): CB 38.658 38.658 39.093 -0.435 RESID 16 (F): H 8.150 8.150 8.594 -0.444 RESID 17 (V): N 120.622 120.622 117.717 2.905 RESID 17 (V): HA 3.211 3.211 3.594 -0.383 RESID 17 (V): CA 67.635 67.635 66.607 1.028 RESID 17 (V): CB 31.503 31.503 31.047 0.456 RESID 17 (V): H 8.193 8.193 8.278 -0.085 RESID 18 (D): N 123.142 123.142 122.204 0.938 RESID 18 (D): HA 4.393 4.393 4.399 -0.006 RESID 18 (D): CA 57.549 57.549 57.602 -0.053 RESID 18 (D): CB 39.822 39.822 40.928 -1.106 RESID 18 (D): H 9.093 9.093 8.195 0.898 RESID 19 (Y): N 122.100 122.100 118.841 3.259 RESID 19 (Y): HA 4.389 4.389 4.354 0.035 RESID 19 (Y): CA 60.794 60.794 60.331 0.463 RESID 19 (Y): CB 37.987 37.987 38.081 -0.094 RESID 19 (Y): H 8.142 8.142 8.026 0.116 RESID 20 (M): N 119.265 119.265 116.604 2.661 RESID 20 (M): HA 3.987 3.987 3.733 0.254 RESID 20 (M): CA 56.147 56.147 56.962 -0.814 RESID 20 (M): CB 28.818 28.818 32.077 -3.259 RESID 20 (M): H 8.421 8.421 7.432 0.989 RESID 21 (A): N 124.076 124.076 122.328 1.748 RESID 21 (A): HA 4.095 4.095 4.223 -0.128 RESID 21 (A): CA 55.540 55.540 54.988 0.552 RESID 21 (A): CB 17.316 17.316 18.246 -0.930 RESID 21 (A): H 8.107 8.107 7.971 0.136 RESID 22 (T): N 111.538 111.538 112.730 -1.192 RESID 22 (T): HA 4.236 4.236 4.146 0.090 RESID 22 (T): CA 64.631 64.631 64.781 -0.150 RESID 22 (T): CB 69.311 69.311 68.612 0.699 RESID 22 (T): H 7.590 7.590 7.836 -0.246 RESID 23 (Q): N 118.055 118.055 118.113 -0.058 RESID 23 (Q): HA 4.361 4.361 4.391 -0.030 RESID 23 (Q): CA 53.733 53.733 55.613 -1.880 RESID 23 (Q): CB 28.847 28.847 29.292 -0.445 RESID 23 (Q): H 7.219 7.219 7.386 -0.167 RESID 24 (G): N 106.367 106.367 107.389 -1.022 RESID 24 (G): CA 45.484 45.484 45.069 0.415 RESID 24 (G): H 7.641 7.641 7.910 -0.269 RESID 25 (V): N 120.869 120.869 121.417 -0.548 RESID 25 (V): HA 4.262 4.262 4.329 -0.067 RESID 25 (V): CA 60.880 60.880 61.028 -0.148 RESID 25 (V): CB 33.830 33.830 32.664 1.166 RESID 25 (V): H 7.664 7.664 8.049 -0.385 RESID 26 (I): N 128.372 128.372 127.790 0.582 RESID 26 (I): HA 3.923 3.923 4.084 -0.161 RESID 26 (I): CA 59.995 59.995 60.224 -0.229 RESID 26 (I): CB 36.936 36.936 37.110 -0.174 RESID 26 (I): H 9.003 9.003 8.429 0.574 RESID 27 (L): N 130.068 130.068 126.472 3.596 RESID 27 (L): HA 5.214 5.214 4.682 0.532 RESID 27 (L): CA 53.023 53.023 53.206 -0.183 RESID 27 (L): CB 44.804 44.804 44.189 0.615 RESID 27 (L): H 8.291 8.291 8.364 -0.073 RESID 28 (T): N 111.171 111.171 115.251 -4.080 RESID 28 (T): HA 4.763 4.763 4.529 0.234 RESID 28 (T): CA 60.132 60.132 61.316 -1.185 RESID 28 (T): CB 71.760 71.760 70.781 0.979 RESID 28 (T): H 8.948 8.948 8.220 0.728 RESID 29 (I): N 121.390 121.390 121.581 -0.191 RESID 29 (I): HA 5.310 5.310 4.426 0.884 RESID 29 (I): CA 59.908 59.908 60.285 -0.377 RESID 29 (I): CB 40.768 40.768 39.561 1.207 RESID 29 (I): H 8.713 8.713 8.411 0.302 RESID 30 (Q): N 127.776 127.776 124.417 3.359 RESID 30 (Q): HA 4.772 4.772 4.558 0.214 RESID 30 (Q): CA 54.629 54.629 55.221 -0.592 RESID 30 (Q): CB 31.309 31.309 29.605 1.704 RESID 30 (Q): H 9.518 9.518 8.486 1.032 RESID 31 (Q): N 125.893 125.893 123.482 2.411 RESID 31 (Q): HA 5.263 5.263 4.513 0.750 RESID 31 (Q): CA 55.010 55.010 55.500 -0.490 RESID 31 (Q): CB 30.396 30.396 29.297 1.099 RESID 31 (Q): H 9.029 9.029 8.649 0.380 RESID 32 (H): N 121.451 121.451 124.545 -3.094 RESID 32 (H): HA 4.966 4.966 4.547 0.419 RESID 32 (H): CA 54.514 54.514 56.193 -1.679 RESID 32 (H): CB 30.661 30.661 30.671 -0.010 RESID 32 (H): H 8.912 8.912 8.558 0.354 RESID 33 (N): N 121.954 121.954 118.856 3.098 RESID 33 (N): HA 5.200 5.200 4.783 0.417 RESID 33 (N): CA 53.106 53.106 53.108 -0.002 RESID 33 (N): CB 40.448 40.448 40.155 0.293 RESID 33 (N): H 8.940 8.940 8.574 0.366 RESID 34 (Q): N 123.175 123.175 123.123 0.052 RESID 34 (Q): HA 4.619 4.619 4.600 0.019 RESID 34 (Q): CA 55.582 55.582 56.048 -0.466 RESID 34 (Q): CB 32.175 32.175 31.121 1.054 RESID 34 (Q): H 8.648 8.648 8.474 0.174 RESID 35 (S): N 118.568 118.568 121.266 -2.698 RESID 35 (S): HA 4.784 4.784 4.601 0.183 RESID 35 (S): CA 57.693 57.693 58.176 -0.483 RESID 35 (S): CB 64.218 64.218 63.802 0.416 RESID 35 (S): H 8.744 8.744 8.557 0.187 RESID 36 (D): N 127.988 127.988 127.101 0.887 RESID 36 (D): HA 4.987 4.987 4.888 0.099 RESID 36 (D): CA 54.132 54.132 54.075 0.057 RESID 36 (D): CB 41.904 41.904 41.851 0.053 RESID 36 (D): H 8.909 8.909 8.679 0.230 RESID 37 (V): N 122.751 122.751 123.580 -0.829 RESID 37 (V): HA 4.977 4.977 4.408 0.569 RESID 37 (V): CA 61.821 61.821 61.705 0.116 RESID 37 (V): CB 33.099 33.099 31.762 1.337 RESID 37 (V): H 8.691 8.691 8.522 0.169 RESID 38 (W): N 128.913 128.913 127.812 1.101 RESID 38 (W): HA 5.082 5.082 5.046 0.036 RESID 38 (W): CA 56.773 56.773 55.623 1.150 RESID 38 (W): CB 32.208 32.208 29.517 2.691 RESID 38 (W): H 9.644 9.644 7.786 1.858 RESID 39 (L): N 122.523 122.523 121.751 0.772 RESID 39 (L): HA 4.851 4.851 4.667 0.184 RESID 39 (L): CA 53.407 53.407 55.081 -1.674 RESID 39 (L): CB 46.898 46.898 44.557 2.341 RESID 39 (L): H 9.378 9.378 8.351 1.027 RESID 40 (A): N 129.759 129.759 125.795 3.964 RESID 40 (A): HA 4.578 4.578 4.419 0.159 RESID 40 (A): CA 54.291 54.291 52.700 1.591 RESID 40 (A): CB 19.036 19.036 19.139 -0.103 RESID 40 (A): H 8.806 8.806 8.469 0.337 RESID 41 (D): N 115.611 115.611 119.823 -4.212 RESID 41 (D): HA 4.825 4.825 4.622 0.203 RESID 41 (D): CA 52.017 52.017 53.343 -1.326 RESID 41 (D): CB 38.617 38.617 39.712 -1.095 RESID 41 (D): H 7.774 7.774 8.388 -0.614 RESID 42 (E): N 123.031 123.031 124.299 -1.268 RESID 42 (E): HA 3.634 3.634 3.922 -0.288 RESID 42 (E): CA 59.689 59.689 59.622 0.067 RESID 42 (E): CB 28.633 28.633 29.654 -1.021 RESID 42 (E): H 8.508 8.508 8.220 0.288 RESID 43 (S): N 116.358 116.358 115.392 0.966 RESID 43 (S): HA 4.373 4.373 4.185 0.188 RESID 43 (S): CA 61.171 61.171 61.322 -0.151 RESID 43 (S): CB 62.526 62.526 62.699 -0.173 RESID 43 (S): H 8.325 8.325 8.128 0.197 RESID 44 (Q): N 118.846 118.846 118.668 0.178 RESID 44 (Q): HA 4.662 4.662 4.325 0.337 RESID 44 (Q): CA 54.473 54.473 56.174 -1.701 RESID 44 (Q): CB 28.135 28.135 28.326 -0.191 RESID 44 (Q): H 7.741 7.741 8.188 -0.447 RESID 45 (A): N 122.785 122.785 122.756 0.029 RESID 45 (A): HA 3.550 3.550 3.971 -0.421 RESID 45 (A): CA 56.963 56.963 55.500 1.463 RESID 45 (A): CB 18.797 18.797 18.282 0.515 RESID 45 (A): H 7.567 7.567 7.877 -0.310 RESID 46 (E): N 116.794 116.794 118.081 -1.287 RESID 46 (E): HA 4.032 4.032 3.977 0.055 RESID 46 (E): CA 59.820 59.820 59.650 0.170 RESID 46 (E): CB 28.688 28.688 29.071 -0.383 RESID 46 (E): H 8.686 8.686 8.022 0.664 RESID 47 (R): N 122.101 122.101 120.519 1.582 RESID 47 (R): HA 4.245 4.245 4.059 0.186 RESID 47 (R): CA 58.813 58.813 59.014 -0.201 RESID 47 (R): CB 30.066 30.066 30.011 0.055 RESID 47 (R): H 8.042 8.042 7.990 0.052 RESID 48 (V): N 118.395 118.395 116.276 2.119 RESID 48 (V): HA 3.650 3.650 3.599 0.051 RESID 48 (V): CA 66.962 66.962 66.062 0.900 RESID 48 (V): CB 31.254 31.254 31.055 0.199 RESID 48 (V): H 8.466 8.466 8.180 0.286 RESID 49 (R): N 119.126 119.126 120.668 -1.542 RESID 49 (R): HA 3.871 3.871 3.938 -0.067 RESID 49 (R): CA 60.756 60.756 59.739 1.018 RESID 49 (R): CB 29.559 29.559 29.877 -0.318 RESID 49 (R): H 8.604 8.604 7.955 0.649 RESID 50 (A): N 123.287 123.287 121.821 1.466 RESID 50 (A): HA 4.274 4.274 4.053 0.221 RESID 50 (A): CA 55.122 55.122 55.239 -0.117 RESID 50 (A): CB 18.008 18.008 18.019 -0.011 RESID 50 (A): H 8.081 8.081 8.029 0.052 RESID 51 (E): N 118.576 118.576 118.551 0.025 RESID 51 (E): HA 4.449 4.449 3.989 0.460 RESID 51 (E): CA 58.341 58.341 58.737 -0.396 RESID 51 (E): CB 30.118 30.118 29.139 0.980 RESID 51 (E): H 8.386 8.386 7.948 0.438 RESID 52 (L): N 122.397 122.397 120.573 1.824 RESID 52 (L): HA 3.938 3.938 3.972 -0.034 RESID 52 (L): CA 57.745 57.745 58.167 -0.422 RESID 52 (L): CB 41.243 41.243 41.733 -0.490 RESID 52 (L): H 8.976 8.976 8.458 0.518 RESID 53 (A): N 119.025 119.025 120.737 -1.712 RESID 53 (A): HA 4.054 4.054 3.972 0.082 RESID 53 (A): CA 55.094 55.094 55.223 -0.129 RESID 53 (A): CB 17.597 17.597 18.151 -0.553 RESID 53 (A): H 7.418 7.418 8.133 -0.715 RESID 54 (R): N 116.311 116.311 117.974 -1.663 RESID 54 (R): HA 4.136 4.136 4.112 0.024 RESID 54 (R): CA 58.686 58.686 58.686 0.000 RESID 54 (R): CB 30.440 30.440 30.347 0.093 RESID 54 (R): H 7.316 7.316 7.920 -0.604 RESID 55 (F): N 122.048 122.048 120.698 1.350 RESID 55 (F): HA 4.033 4.033 4.422 -0.389 RESID 55 (F): CA 60.786 60.786 59.798 0.988 RESID 55 (F): CB 40.056 40.056 39.878 0.178 RESID 55 (F): H 8.729 8.729 8.041 0.688 RESID 56 (L): N 116.538 116.538 119.570 -3.032 RESID 56 (L): HA 4.043 4.043 3.965 0.078 RESID 56 (L): CA 55.717 55.717 57.547 -1.830 RESID 56 (L): CB 42.035 42.035 42.193 -0.158 RESID 56 (L): H 8.133 8.133 8.683 -0.550 RESID 57 (E): N 118.454 118.454 116.018 2.436 RESID 57 (E): HA 4.104 4.104 4.184 -0.080 RESID 57 (E): CA 57.554 57.554 56.815 0.739 RESID 57 (E): CB 30.026 30.026 29.630 0.396 RESID 57 (E): H 7.479 7.479 7.723 -0.244 RESID 58 (N): N 116.134 116.134 119.941 -3.807 RESID 58 (N): HA 4.906 4.906 5.001 -0.095 RESID 58 (N): CA 51.164 51.164 50.173 0.991 RESID 58 (N): CB 38.811 38.811 38.908 -0.097 RESID 58 (N): H 7.722 7.722 7.703 0.019 RESID 59 (P): HA 4.090 4.090 4.328 -0.238 RESID 59 (P): CA 63.883 63.883 63.456 0.427 RESID 59 (P): CB 31.856 31.856 30.349 1.507 RESID 60 (A): N 123.290 123.290 126.724 -3.434 RESID 60 (A): HA 4.196 4.196 4.274 -0.078 RESID 60 (A): CA 52.877 52.877 52.824 0.053 RESID 60 (A): CB 18.898 18.898 19.907 -1.009 RESID 60 (A): H 7.995 7.995 8.039 -0.044 RESID 61 (D): N 118.409 118.409 119.644 -1.235 RESID 61 (D): HA 4.575 4.575 4.573 0.002 RESID 61 (D): CA 54.274 54.274 55.839 -1.565 RESID 61 (D): CB 40.887 40.887 42.668 -1.781 RESID 61 (D): H 7.985 7.985 7.713 0.272 RESID 62 (L): N 121.754 121.754 120.668 1.086 RESID 62 (L): HA 4.170 4.170 4.267 -0.097 RESID 62 (L): CA 55.673 55.673 55.812 -0.139 RESID 62 (L): CB 41.992 41.992 40.703 1.290 RESID 62 (L): H 7.921 7.921 7.832 0.089 N HA C CA CB H RESID 3 (M): 4.162 -1.038 ----- -0.353 -1.893 0.165 RESID 4 (I): 4.150 -0.174 ----- -2.340 0.001 0.341 RESID 5 (T): -1.263 -0.003 ----- -1.521 29.724 -0.232 RESID 6 (S): -0.215 0.699 ----- -0.695 0.530 -0.250 RESID 7 (F): -1.676 0.258 ----- 0.242 3.009 0.637 RESID 8 (A): ----- 0.089 ----- 1.614 0.081 ----- RESID 9 (N): -0.818 0.303 ----- -2.361 -0.691 0.149 RESID 10 (P): ----- -0.139 ----- -0.472 0.137 ----- RESID 11 (R): -0.497 0.107 ----- -0.894 0.530 -0.634 RESID 12 (V): 3.272 -0.087 ----- -0.020 0.981 -0.666 RESID 13 (A): -3.110 -0.937 ----- -1.021 0.598 -0.869 RESID 14 (Q): -4.138 -0.324 ----- -0.540 0.186 -0.381 RESID 15 (A): -0.965 0.302 ----- -0.075 -0.177 -0.141 RESID 16 (F): 2.560 -0.799 ----- -1.640 -0.435 -0.444 RESID 17 (V): 2.905 -0.383 ----- 1.028 0.456 -0.085 RESID 18 (D): 0.938 -0.006 ----- -0.053 -1.106 0.898 RESID 19 (Y): 3.259 0.035 ----- 0.463 -0.094 0.116 RESID 20 (M): 2.661 0.254 ----- -0.814 -3.259 0.989 RESID 21 (A): 1.748 -0.128 ----- 0.552 -0.930 0.136 RESID 22 (T): -1.192 0.090 ----- -0.150 0.699 -0.246 RESID 23 (Q): -0.058 -0.030 ----- -1.880 -0.445 -0.167 RESID 24 (G): -1.022 ----- ----- 0.415 ----- -0.269 RESID 25 (V): -0.548 -0.067 ----- -0.148 1.166 -0.385 RESID 26 (I): 0.582 -0.161 ----- -0.229 -0.174 0.574 RESID 27 (L): 3.596 0.532 ----- -0.183 0.615 -0.073 RESID 28 (T): -4.080 0.234 ----- -1.185 0.979 0.728 RESID 29 (I): -0.191 0.884 ----- -0.377 1.207 0.302 RESID 30 (Q): 3.359 0.214 ----- -0.592 1.704 1.032 RESID 31 (Q): 2.411 0.750 ----- -0.490 1.099 0.380 RESID 32 (H): -3.094 0.419 ----- -1.679 -0.010 0.354 RESID 33 (N): 3.098 0.417 ----- -0.002 0.293 0.366 RESID 34 (Q): 0.052 0.019 ----- -0.466 1.054 0.174 RESID 35 (S): -2.698 0.183 ----- -0.483 0.416 0.187 RESID 36 (D): 0.887 0.099 ----- 0.057 0.053 0.230 RESID 37 (V): -0.829 0.569 ----- 0.116 1.337 0.169 RESID 38 (W): 1.101 0.036 ----- 1.150 2.691 1.858 RESID 39 (L): 0.772 0.184 ----- -1.674 2.341 1.027 RESID 40 (A): 3.964 0.159 ----- 1.591 -0.103 0.337 RESID 41 (D): -4.212 0.203 ----- -1.326 -1.095 -0.614 RESID 42 (E): -1.268 -0.288 ----- 0.067 -1.021 0.288 RESID 43 (S): 0.966 0.188 ----- -0.151 -0.173 0.197 RESID 44 (Q): 0.178 0.337 ----- -1.701 -0.191 -0.447 RESID 45 (A): 0.029 -0.421 ----- 1.463 0.515 -0.310 RESID 46 (E): -1.287 0.055 ----- 0.170 -0.383 0.664 RESID 47 (R): 1.582 0.186 ----- -0.201 0.055 0.052 RESID 48 (V): 2.119 0.051 ----- 0.900 0.199 0.286 RESID 49 (R): -1.542 -0.067 ----- 1.018 -0.318 0.649 RESID 50 (A): 1.466 0.221 ----- -0.117 -0.011 0.052 RESID 51 (E): 0.025 0.460 ----- -0.396 0.980 0.438 RESID 52 (L): 1.824 -0.034 ----- -0.422 -0.490 0.518 RESID 53 (A): -1.712 0.082 ----- -0.129 -0.553 -0.715 RESID 54 (R): -1.663 0.024 ----- 0.000 0.093 -0.604 RESID 55 (F): 1.350 -0.389 ----- 0.988 0.178 0.688 RESID 56 (L): -3.032 0.078 ----- -1.830 -0.158 -0.550 RESID 57 (E): 2.436 -0.080 ----- 0.739 0.396 -0.244 RESID 58 (N): -3.807 -0.095 ----- 0.991 -0.097 0.019 RESID 59 (P): ----- -0.238 ----- 0.427 1.507 ----- RESID 60 (A): -3.434 -0.078 ----- 0.053 -1.009 -0.044 RESID 61 (D): -1.235 0.002 ----- -1.565 -1.781 0.272 RESID 62 (L): 1.086 -0.097 ----- -0.139 1.290 0.089 DATA CS_STAT_INFO N RMS: 2.278 ppm Count: 58 Average Difference: -0.129 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 62 Average Difference: -0.054 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 61 Average Difference: 0.283 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 4.001 ppm Count: 60 Average Difference: -0.731 +/- 3.967 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 58 Average Difference: -0.132 +/- 0.520 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.473 -1.600 RESID 2 (L): HA 4.840 4.840 4.758 0.082 RESID 2 (L): CA 53.699 53.699 54.802 -1.103 RESID 2 (L): CB 46.543 46.543 43.531 3.012 RESID 2 (L): H 8.977 8.977 8.430 0.547 RESID 3 (M): N 128.873 128.873 124.327 4.546 RESID 3 (M): HA 3.402 3.402 4.391 -0.989 RESID 3 (M): CA 55.648 55.648 55.713 -0.065 RESID 3 (M): CB 31.068 31.068 32.694 -1.626 RESID 3 (M): H 8.669 8.669 8.522 0.147 RESID 4 (I): N 127.600 127.600 123.594 4.006 RESID 4 (I): HA 3.923 3.923 3.999 -0.076 RESID 4 (I): CA 59.664 59.664 61.703 -2.039 RESID 4 (I): CB 37.874 37.874 37.880 -0.006 RESID 4 (I): H 8.843 8.843 8.501 0.342 RESID 5 (T): N 109.859 109.859 110.162 -0.303 RESID 5 (T): HA 4.232 4.232 4.204 0.028 RESID 5 (T): CA 60.044 60.044 61.241 -1.197 RESID 5 (T): CB 98.915 98.915 68.823 30.091 RESID 5 (T): H 7.255 7.255 7.482 -0.227 RESID 6 (S): N 116.037 116.037 116.238 -0.201 RESID 6 (S): HA 5.353 5.353 4.599 0.754 RESID 6 (S): CA 56.774 56.774 57.479 -0.705 RESID 6 (S): CB 64.813 64.813 64.348 0.465 RESID 6 (S): H 7.717 7.717 7.869 -0.152 RESID 7 (F): N 121.810 121.810 121.570 0.240 RESID 7 (F): HA 4.911 4.911 4.757 0.154 RESID 7 (F): CA 56.763 56.763 57.570 -0.807 RESID 7 (F): CB 43.423 43.423 41.799 1.624 RESID 7 (F): H 8.928 8.928 8.362 0.566 RESID 8 (A): HA 4.595 4.595 4.497 0.098 RESID 8 (A): CA 53.578 53.578 51.895 1.683 RESID 8 (A): CB 19.050 19.050 19.451 -0.401 RESID 9 (N): N 116.543 116.543 117.899 -1.356 RESID 9 (N): HA 5.250 5.250 5.100 0.150 RESID 9 (N): CA 49.672 49.672 52.020 -2.348 RESID 9 (N): CB 39.758 39.758 40.487 -0.730 RESID 9 (N): H 8.133 8.133 7.787 0.346 RESID 10 (P): HA 4.338 4.338 4.438 -0.100 RESID 10 (P): CA 64.578 64.578 65.205 -0.627 RESID 10 (P): CB 32.355 32.355 32.078 0.277 RESID 11 (R): N 118.730 118.730 119.469 -0.739 RESID 11 (R): HA 4.154 4.154 4.031 0.123 RESID 11 (R): CA 58.851 58.851 59.165 -0.314 RESID 11 (R): CB 29.603 29.603 28.405 1.198 RESID 11 (R): H 8.091 8.091 8.663 -0.572 RESID 12 (V): N 122.396 122.396 120.473 1.923 RESID 12 (V): HA 3.635 3.635 3.646 -0.011 RESID 12 (V): CA 65.532 65.532 64.620 0.912 RESID 12 (V): CB 31.762 31.762 30.748 1.014 RESID 12 (V): H 7.235 7.235 7.787 -0.552 RESID 13 (A): N 119.674 119.674 121.903 -2.229 RESID 13 (A): HA 3.124 3.124 4.086 -0.962 RESID 13 (A): CA 54.715 54.715 55.625 -0.910 RESID 13 (A): CB 18.757 18.757 18.086 0.671 RESID 13 (A): H 6.857 6.857 7.789 -0.932 RESID 14 (Q): N 115.202 115.202 119.296 -4.094 RESID 14 (Q): HA 3.683 3.683 4.021 -0.338 RESID 14 (Q): CA 57.788 57.788 58.510 -0.722 RESID 14 (Q): CB 28.407 28.407 28.267 0.140 RESID 14 (Q): H 7.800 7.800 8.517 -0.717 RESID 15 (A): N 121.416 121.416 121.750 -0.334 RESID 15 (A): HA 4.297 4.297 4.034 0.263 RESID 15 (A): CA 54.990 54.990 54.924 0.066 RESID 15 (A): CB 17.736 17.736 18.157 -0.421 RESID 15 (A): H 7.882 7.882 7.931 -0.049 RESID 16 (F): N 120.765 120.765 119.354 1.411 RESID 16 (F): HA 3.612 3.612 4.423 -0.811 RESID 16 (F): CA 61.141 61.141 62.517 -1.375 RESID 16 (F): CB 38.658 38.658 39.203 -0.544 RESID 16 (F): H 8.150 8.150 8.289 -0.139 RESID 17 (V): N 120.622 120.622 118.579 2.043 RESID 17 (V): HA 3.211 3.211 3.624 -0.413 RESID 17 (V): CA 67.635 67.635 66.353 1.282 RESID 17 (V): CB 31.503 31.503 32.016 -0.512 RESID 17 (V): H 8.193 8.193 8.468 -0.275 RESID 18 (D): N 123.142 123.142 121.260 1.882 RESID 18 (D): HA 4.393 4.393 4.360 0.033 RESID 18 (D): CA 57.549 57.549 57.153 0.397 RESID 18 (D): CB 39.822 39.822 40.656 -0.834 RESID 18 (D): H 9.093 9.093 8.096 0.997 RESID 19 (Y): N 122.100 122.100 119.575 2.525 RESID 19 (Y): HA 4.389 4.389 4.183 0.206 RESID 19 (Y): CA 60.794 60.794 60.607 0.187 RESID 19 (Y): CB 37.987 37.987 38.151 -0.164 RESID 19 (Y): H 8.142 8.142 8.124 0.018 RESID 20 (M): N 119.265 119.265 117.920 1.345 RESID 20 (M): HA 3.987 3.987 3.518 0.469 RESID 20 (M): CA 56.147 56.147 56.941 -0.794 RESID 20 (M): CB 28.818 28.818 32.459 -3.641 RESID 20 (M): H 8.421 8.421 7.944 0.477 RESID 21 (A): N 124.076 124.076 120.946 3.130 RESID 21 (A): HA 4.095 4.095 4.267 -0.172 RESID 21 (A): CA 55.540 55.540 54.725 0.815 RESID 21 (A): CB 17.316 17.316 18.201 -0.885 RESID 21 (A): H 8.107 8.107 7.653 0.454 RESID 22 (T): N 111.538 111.538 112.491 -0.953 RESID 22 (T): HA 4.236 4.236 4.182 0.054 RESID 22 (T): CA 64.631 64.631 64.183 0.448 RESID 22 (T): CB 69.311 69.311 68.820 0.491 RESID 22 (T): H 7.590 7.590 7.866 -0.276 RESID 23 (Q): N 118.055 118.055 118.743 -0.688 RESID 23 (Q): HA 4.361 4.361 4.348 0.013 RESID 23 (Q): CA 53.733 53.733 55.643 -1.910 RESID 23 (Q): CB 28.847 28.847 28.923 -0.076 RESID 23 (Q): H 7.219 7.219 7.391 -0.172 RESID 24 (G): N 106.367 106.367 106.929 -0.562 RESID 24 (G): CA 45.484 45.484 45.110 0.374 RESID 24 (G): H 7.641 7.641 7.608 0.033 RESID 25 (V): N 120.869 120.869 122.362 -1.493 RESID 25 (V): HA 4.262 4.262 4.310 -0.048 RESID 25 (V): CA 60.880 60.880 60.723 0.157 RESID 25 (V): CB 33.830 33.830 32.121 1.708 RESID 25 (V): H 7.664 7.664 7.847 -0.183 RESID 26 (I): N 128.372 128.372 128.425 -0.053 RESID 26 (I): HA 3.923 3.923 4.097 -0.174 RESID 26 (I): CA 59.995 59.995 60.432 -0.437 RESID 26 (I): CB 36.936 36.936 37.337 -0.401 RESID 26 (I): H 9.003 9.003 8.499 0.504 RESID 27 (L): N 130.068 130.068 126.076 3.992 RESID 27 (L): HA 5.214 5.214 4.758 0.456 RESID 27 (L): CA 53.023 53.023 53.769 -0.746 RESID 27 (L): CB 44.804 44.804 44.493 0.311 RESID 27 (L): H 8.291 8.291 8.333 -0.042 RESID 28 (T): N 111.171 111.171 115.636 -4.465 RESID 28 (T): HA 4.763 4.763 4.531 0.232 RESID 28 (T): CA 60.132 60.132 61.464 -1.332 RESID 28 (T): CB 71.760 71.760 70.433 1.327 RESID 28 (T): H 8.948 8.948 8.207 0.741 RESID 29 (I): N 121.390 121.390 122.243 -0.853 RESID 29 (I): HA 5.310 5.310 4.442 0.868 RESID 29 (I): CA 59.908 59.908 60.279 -0.371 RESID 29 (I): CB 40.768 40.768 39.273 1.495 RESID 29 (I): H 8.713 8.713 8.445 0.268 RESID 30 (Q): N 127.776 127.776 124.571 3.205 RESID 30 (Q): HA 4.772 4.772 4.572 0.200 RESID 30 (Q): CA 54.629 54.629 55.251 -0.622 RESID 30 (Q): CB 31.309 31.309 29.640 1.669 RESID 30 (Q): H 9.518 9.518 8.556 0.962 RESID 31 (Q): N 125.893 125.893 123.056 2.837 RESID 31 (Q): HA 5.263 5.263 4.517 0.746 RESID 31 (Q): CA 55.010 55.010 55.469 -0.459 RESID 31 (Q): CB 30.396 30.396 29.350 1.046 RESID 31 (Q): H 9.029 9.029 8.639 0.390 RESID 32 (H): N 121.451 121.451 123.276 -1.825 RESID 32 (H): HA 4.966 4.966 4.458 0.508 RESID 32 (H): CA 54.514 54.514 56.475 -1.961 RESID 32 (H): CB 30.661 30.661 30.506 0.154 RESID 32 (H): H 8.912 8.912 8.655 0.257 RESID 33 (N): N 121.954 121.954 117.869 4.085 RESID 33 (N): HA 5.200 5.200 4.957 0.243 RESID 33 (N): CA 53.106 53.106 52.584 0.522 RESID 33 (N): CB 40.448 40.448 40.987 -0.539 RESID 33 (N): H 8.940 8.940 8.797 0.143 RESID 34 (Q): N 123.175 123.175 121.326 1.849 RESID 34 (Q): HA 4.619 4.619 4.837 -0.218 RESID 34 (Q): CA 55.582 55.582 54.820 0.762 RESID 34 (Q): CB 32.175 32.175 31.580 0.595 RESID 34 (Q): H 8.648 8.648 9.023 -0.375 RESID 35 (S): N 118.568 118.568 116.488 2.080 RESID 35 (S): HA 4.784 4.784 4.609 0.175 RESID 35 (S): CA 57.693 57.693 58.024 -0.331 RESID 35 (S): CB 64.218 64.218 64.190 0.028 RESID 35 (S): H 8.744 8.744 8.223 0.521 RESID 36 (D): N 127.988 127.988 125.457 2.531 RESID 36 (D): HA 4.987 4.987 4.852 0.135 RESID 36 (D): CA 54.132 54.132 53.792 0.340 RESID 36 (D): CB 41.904 41.904 41.917 -0.013 RESID 36 (D): H 8.909 8.909 8.434 0.475 RESID 37 (V): N 122.751 122.751 124.244 -1.493 RESID 37 (V): HA 4.977 4.977 4.383 0.594 RESID 37 (V): CA 61.821 61.821 61.670 0.151 RESID 37 (V): CB 33.099 33.099 32.181 0.918 RESID 37 (V): H 8.691 8.691 8.422 0.269 RESID 38 (W): N 128.913 128.913 127.555 1.358 RESID 38 (W): HA 5.082 5.082 5.007 0.075 RESID 38 (W): CA 56.773 56.773 55.390 1.383 RESID 38 (W): CB 32.208 32.208 29.476 2.732 RESID 38 (W): H 9.644 9.644 7.764 1.880 RESID 39 (L): N 122.523 122.523 123.215 -0.692 RESID 39 (L): HA 4.851 4.851 4.577 0.274 RESID 39 (L): CA 53.407 53.407 54.822 -1.415 RESID 39 (L): CB 46.898 46.898 44.439 2.459 RESID 39 (L): H 9.378 9.378 8.403 0.975 RESID 40 (A): N 129.759 129.759 125.736 4.023 RESID 40 (A): HA 4.578 4.578 4.457 0.121 RESID 40 (A): CA 54.291 54.291 52.770 1.522 RESID 40 (A): CB 19.036 19.036 19.636 -0.600 RESID 40 (A): H 8.806 8.806 8.339 0.467 RESID 41 (D): N 115.611 115.611 119.357 -3.746 RESID 41 (D): HA 4.825 4.825 4.626 0.199 RESID 41 (D): CA 52.017 52.017 53.181 -1.164 RESID 41 (D): CB 38.617 38.617 40.036 -1.419 RESID 41 (D): H 7.774 7.774 8.177 -0.403 RESID 42 (E): N 123.031 123.031 126.207 -3.176 RESID 42 (E): HA 3.634 3.634 3.898 -0.264 RESID 42 (E): CA 59.689 59.689 59.703 -0.014 RESID 42 (E): CB 28.633 28.633 29.679 -1.046 RESID 42 (E): H 8.508 8.508 8.389 0.119 RESID 43 (S): N 116.358 116.358 114.806 1.552 RESID 43 (S): HA 4.373 4.373 4.153 0.220 RESID 43 (S): CA 61.171 61.171 61.655 -0.484 RESID 43 (S): CB 62.526 62.526 62.761 -0.235 RESID 43 (S): H 8.325 8.325 7.980 0.345 RESID 44 (Q): N 118.846 118.846 119.458 -0.612 RESID 44 (Q): HA 4.662 4.662 4.337 0.325 RESID 44 (Q): CA 54.473 54.473 56.873 -2.400 RESID 44 (Q): CB 28.135 28.135 28.837 -0.702 RESID 44 (Q): H 7.741 7.741 8.141 -0.400 RESID 45 (A): N 122.785 122.785 122.693 0.092 RESID 45 (A): HA 3.550 3.550 3.974 -0.424 RESID 45 (A): CA 56.963 56.963 55.587 1.376 RESID 45 (A): CB 18.797 18.797 18.161 0.636 RESID 45 (A): H 7.567 7.567 7.890 -0.323 RESID 46 (E): N 116.794 116.794 118.060 -1.266 RESID 46 (E): HA 4.032 4.032 3.971 0.061 RESID 46 (E): CA 59.820 59.820 59.518 0.302 RESID 46 (E): CB 28.688 28.688 29.085 -0.397 RESID 46 (E): H 8.686 8.686 7.998 0.688 RESID 47 (R): N 122.101 122.101 120.439 1.662 RESID 47 (R): HA 4.245 4.245 4.056 0.189 RESID 47 (R): CA 58.813 58.813 59.091 -0.278 RESID 47 (R): CB 30.066 30.066 30.128 -0.062 RESID 47 (R): H 8.042 8.042 7.977 0.065 RESID 48 (V): N 118.395 118.395 116.818 1.577 RESID 48 (V): HA 3.650 3.650 3.697 -0.047 RESID 48 (V): CA 66.962 66.962 65.421 1.541 RESID 48 (V): CB 31.254 31.254 30.471 0.783 RESID 48 (V): H 8.466 8.466 8.175 0.291 RESID 49 (R): N 119.126 119.126 121.012 -1.886 RESID 49 (R): HA 3.871 3.871 3.931 -0.060 RESID 49 (R): CA 60.756 60.756 59.860 0.896 RESID 49 (R): CB 29.559 29.559 29.864 -0.305 RESID 49 (R): H 8.604 8.604 7.965 0.639 RESID 50 (A): N 123.287 123.287 121.805 1.482 RESID 50 (A): HA 4.274 4.274 4.056 0.218 RESID 50 (A): CA 55.122 55.122 55.262 -0.140 RESID 50 (A): CB 18.008 18.008 18.020 -0.012 RESID 50 (A): H 8.081 8.081 8.032 0.049 RESID 51 (E): N 118.576 118.576 118.502 0.074 RESID 51 (E): HA 4.449 4.449 4.026 0.423 RESID 51 (E): CA 58.341 58.341 58.703 -0.362 RESID 51 (E): CB 30.118 30.118 29.171 0.947 RESID 51 (E): H 8.386 8.386 7.988 0.398 RESID 52 (L): N 122.397 122.397 120.709 1.688 RESID 52 (L): HA 3.938 3.938 3.966 -0.028 RESID 52 (L): CA 57.745 57.745 58.407 -0.662 RESID 52 (L): CB 41.243 41.243 41.675 -0.432 RESID 52 (L): H 8.976 8.976 8.401 0.575 RESID 53 (A): N 119.025 119.025 121.020 -1.995 RESID 53 (A): HA 4.054 4.054 3.974 0.080 RESID 53 (A): CA 55.094 55.094 55.275 -0.181 RESID 53 (A): CB 17.597 17.597 18.183 -0.586 RESID 53 (A): H 7.418 7.418 8.114 -0.696 RESID 54 (R): N 116.311 116.311 117.434 -1.123 RESID 54 (R): HA 4.136 4.136 4.303 -0.167 RESID 54 (R): CA 58.686 58.686 58.339 0.347 RESID 54 (R): CB 30.440 30.440 30.231 0.209 RESID 54 (R): H 7.316 7.316 7.877 -0.561 RESID 55 (F): N 122.048 122.048 120.417 1.631 RESID 55 (F): HA 4.033 4.033 4.464 -0.431 RESID 55 (F): CA 60.786 60.786 60.120 0.666 RESID 55 (F): CB 40.056 40.056 39.774 0.282 RESID 55 (F): H 8.729 8.729 7.989 0.740 RESID 56 (L): N 116.538 116.538 121.006 -4.468 RESID 56 (L): HA 4.043 4.043 4.087 -0.044 RESID 56 (L): CA 55.717 55.717 57.780 -2.063 RESID 56 (L): CB 42.035 42.035 41.998 0.037 RESID 56 (L): H 8.133 8.133 8.830 -0.697 RESID 57 (E): N 118.454 118.454 117.230 1.224 RESID 57 (E): HA 4.104 4.104 4.210 -0.106 RESID 57 (E): CA 57.554 57.554 56.956 0.598 RESID 57 (E): CB 30.026 30.026 29.779 0.247 RESID 57 (E): H 7.479 7.479 7.941 -0.462 RESID 58 (N): N 116.134 116.134 119.772 -3.638 RESID 58 (N): HA 4.906 4.906 5.079 -0.173 RESID 58 (N): CA 51.164 51.164 50.222 0.942 RESID 58 (N): CB 38.811 38.811 38.061 0.750 RESID 58 (N): H 7.722 7.722 8.147 -0.425 RESID 59 (P): HA 4.090 4.090 4.522 -0.432 RESID 59 (P): CA 63.883 63.883 63.506 0.377 RESID 59 (P): CB 31.856 31.856 30.314 1.542 RESID 60 (A): N 123.290 123.290 126.660 -3.370 RESID 60 (A): HA 4.196 4.196 4.564 -0.368 RESID 60 (A): CA 52.877 52.877 52.857 0.020 RESID 60 (A): CB 18.898 18.898 20.459 -1.561 RESID 60 (A): H 7.995 7.995 8.267 -0.272 RESID 61 (D): N 118.409 118.409 119.602 -1.193 RESID 61 (D): HA 4.575 4.575 4.586 -0.011 RESID 61 (D): CA 54.274 54.274 56.331 -2.057 RESID 61 (D): CB 40.887 40.887 41.525 -0.638 RESID 61 (D): H 7.985 7.985 8.286 -0.301 RESID 62 (L): N 121.754 121.754 117.529 4.225 RESID 62 (L): HA 4.170 4.170 4.148 0.022 RESID 62 (L): CA 55.673 55.673 57.155 -1.482 RESID 62 (L): CB 41.992 41.992 41.337 0.655 RESID 62 (L): H 7.921 7.921 8.413 -0.492 N HA C CA CB H RESID 3 (M): 4.546 -0.989 ----- -0.065 -1.626 0.147 RESID 4 (I): 4.006 -0.076 ----- -2.039 -0.006 0.342 RESID 5 (T): -0.303 0.028 ----- -1.197 30.091 -0.227 RESID 6 (S): -0.201 0.754 ----- -0.705 0.465 -0.152 RESID 7 (F): 0.240 0.154 ----- -0.807 1.624 0.566 RESID 8 (A): ----- 0.098 ----- 1.683 -0.401 ----- RESID 9 (N): -1.356 0.150 ----- -2.348 -0.730 0.346 RESID 10 (P): ----- -0.100 ----- -0.627 0.277 ----- RESID 11 (R): -0.739 0.123 ----- -0.314 1.198 -0.572 RESID 12 (V): 1.923 -0.011 ----- 0.912 1.014 -0.552 RESID 13 (A): -2.229 -0.962 ----- -0.910 0.671 -0.932 RESID 14 (Q): -4.094 -0.338 ----- -0.722 0.140 -0.717 RESID 15 (A): -0.334 0.263 ----- 0.066 -0.421 -0.049 RESID 16 (F): 1.411 -0.811 ----- -1.375 -0.544 -0.139 RESID 17 (V): 2.043 -0.413 ----- 1.282 -0.512 -0.275 RESID 18 (D): 1.882 0.033 ----- 0.397 -0.834 0.997 RESID 19 (Y): 2.525 0.206 ----- 0.187 -0.164 0.018 RESID 20 (M): 1.345 0.469 ----- -0.794 -3.641 0.477 RESID 21 (A): 3.130 -0.172 ----- 0.815 -0.885 0.454 RESID 22 (T): -0.953 0.054 ----- 0.448 0.491 -0.276 RESID 23 (Q): -0.688 0.013 ----- -1.910 -0.076 -0.172 RESID 24 (G): -0.562 ----- ----- 0.374 ----- 0.033 RESID 25 (V): -1.493 -0.048 ----- 0.157 1.708 -0.183 RESID 26 (I): -0.053 -0.174 ----- -0.437 -0.401 0.504 RESID 27 (L): 3.992 0.456 ----- -0.746 0.311 -0.042 RESID 28 (T): -4.465 0.232 ----- -1.332 1.327 0.741 RESID 29 (I): -0.853 0.868 ----- -0.371 1.495 0.268 RESID 30 (Q): 3.205 0.200 ----- -0.622 1.669 0.962 RESID 31 (Q): 2.837 0.746 ----- -0.459 1.046 0.390 RESID 32 (H): -1.825 0.508 ----- -1.961 0.154 0.257 RESID 33 (N): 4.085 0.243 ----- 0.522 -0.539 0.143 RESID 34 (Q): 1.849 -0.218 ----- 0.762 0.595 -0.375 RESID 35 (S): 2.080 0.175 ----- -0.331 0.028 0.521 RESID 36 (D): 2.531 0.135 ----- 0.340 -0.013 0.475 RESID 37 (V): -1.493 0.594 ----- 0.151 0.918 0.269 RESID 38 (W): 1.358 0.075 ----- 1.383 2.732 1.880 RESID 39 (L): -0.692 0.274 ----- -1.415 2.459 0.975 RESID 40 (A): 4.023 0.121 ----- 1.522 -0.600 0.467 RESID 41 (D): -3.746 0.199 ----- -1.164 -1.419 -0.403 RESID 42 (E): -3.176 -0.264 ----- -0.014 -1.046 0.119 RESID 43 (S): 1.552 0.220 ----- -0.484 -0.235 0.345 RESID 44 (Q): -0.612 0.325 ----- -2.400 -0.702 -0.400 RESID 45 (A): 0.092 -0.424 ----- 1.376 0.636 -0.323 RESID 46 (E): -1.266 0.061 ----- 0.302 -0.397 0.688 RESID 47 (R): 1.662 0.189 ----- -0.278 -0.062 0.065 RESID 48 (V): 1.577 -0.047 ----- 1.541 0.783 0.291 RESID 49 (R): -1.886 -0.060 ----- 0.896 -0.305 0.639 RESID 50 (A): 1.482 0.218 ----- -0.140 -0.012 0.049 RESID 51 (E): 0.074 0.423 ----- -0.362 0.947 0.398 RESID 52 (L): 1.688 -0.028 ----- -0.662 -0.432 0.575 RESID 53 (A): -1.995 0.080 ----- -0.181 -0.586 -0.696 RESID 54 (R): -1.123 -0.167 ----- 0.347 0.209 -0.561 RESID 55 (F): 1.631 -0.431 ----- 0.666 0.282 0.740 RESID 56 (L): -4.468 -0.044 ----- -2.063 0.037 -0.697 RESID 57 (E): 1.224 -0.106 ----- 0.598 0.247 -0.462 RESID 58 (N): -3.638 -0.173 ----- 0.942 0.750 -0.425 RESID 59 (P): ----- -0.432 ----- 0.377 1.542 ----- RESID 60 (A): -3.370 -0.368 ----- 0.020 -1.561 -0.272 RESID 61 (D): -1.193 -0.011 ----- -2.057 -0.638 -0.301 RESID 62 (L): 4.225 0.022 ----- -1.482 0.655 -0.492 DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 58 Average Difference: -0.238 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 62 Average Difference: -0.042 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 61 Average Difference: 0.259 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 4.039 ppm Count: 60 Average Difference: -0.679 +/- 4.015 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 58 Average Difference: -0.103 +/- 0.532 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 123.873 123.873 125.647 -1.774 RESID 2 (L): HA 4.840 4.840 4.719 0.121 RESID 2 (L): CA 53.699 53.699 54.599 -0.900 RESID 2 (L): CB 46.543 46.543 43.212 3.331 RESID 2 (L): H 8.977 8.977 8.333 0.644 RESID 3 (M): N 128.873 128.873 124.712 4.161 RESID 3 (M): HA 3.402 3.402 4.484 -1.082 RESID 3 (M): CA 55.648 55.648 55.956 -0.308 RESID 3 (M): CB 31.068 31.068 32.986 -1.918 RESID 3 (M): H 8.669 8.669 8.498 0.171 RESID 4 (I): N 127.600 127.600 123.810 3.790 RESID 4 (I): HA 3.923 3.923 4.097 -0.174 RESID 4 (I): CA 59.664 59.664 62.197 -2.533 RESID 4 (I): CB 37.874 37.874 37.890 -0.016 RESID 4 (I): H 8.843 8.843 8.579 0.264 RESID 5 (T): N 109.859 109.859 110.606 -0.747 RESID 5 (T): HA 4.232 4.232 4.271 -0.039 RESID 5 (T): CA 60.044 60.044 61.571 -1.527 RESID 5 (T): CB 98.915 98.915 69.394 29.521 RESID 5 (T): H 7.255 7.255 7.682 -0.427 RESID 6 (S): N 116.037 116.037 116.165 -0.128 RESID 6 (S): HA 5.353 5.353 4.686 0.667 RESID 6 (S): CA 56.774 56.774 57.774 -1.000 RESID 6 (S): CB 64.813 64.813 64.607 0.206 RESID 6 (S): H 7.717 7.717 8.012 -0.295 RESID 7 (F): N 121.810 121.810 121.124 0.686 RESID 7 (F): HA 4.911 4.911 4.625 0.286 RESID 7 (F): CA 56.763 56.763 57.480 -0.717 RESID 7 (F): CB 43.423 43.423 40.726 2.697 RESID 7 (F): H 8.928 8.928 8.211 0.717 RESID 8 (A): HA 4.595 4.595 4.538 0.057 RESID 8 (A): CA 53.578 53.578 51.986 1.592 RESID 8 (A): CB 19.050 19.050 19.493 -0.443 RESID 9 (N): N 116.543 116.543 117.583 -1.040 RESID 9 (N): HA 5.250 5.250 5.060 0.190 RESID 9 (N): CA 49.672 49.672 51.434 -1.762 RESID 9 (N): CB 39.758 39.758 40.720 -0.962 RESID 9 (N): H 8.133 8.133 8.053 0.080 RESID 10 (P): HA 4.338 4.338 4.418 -0.080 RESID 10 (P): CA 64.578 64.578 65.120 -0.541 RESID 10 (P): CB 32.355 32.355 32.064 0.291 RESID 11 (R): N 118.730 118.730 119.446 -0.716 RESID 11 (R): HA 4.154 4.154 4.053 0.101 RESID 11 (R): CA 58.851 58.851 59.095 -0.244 RESID 11 (R): CB 29.603 29.603 28.631 0.972 RESID 11 (R): H 8.091 8.091 8.765 -0.674 RESID 12 (V): N 122.396 122.396 120.206 2.190 RESID 12 (V): HA 3.635 3.635 3.670 -0.035 RESID 12 (V): CA 65.532 65.532 65.159 0.373 RESID 12 (V): CB 31.762 31.762 31.232 0.530 RESID 12 (V): H 7.235 7.235 7.826 -0.591 RESID 13 (A): N 119.674 119.674 121.651 -1.977 RESID 13 (A): HA 3.124 3.124 3.511 -0.387 RESID 13 (A): CA 54.715 54.715 55.366 -0.651 RESID 13 (A): CB 18.757 18.757 17.797 0.960 RESID 13 (A): H 6.857 6.857 7.614 -0.757 RESID 14 (Q): N 115.202 115.202 118.963 -3.761 RESID 14 (Q): HA 3.683 3.683 3.957 -0.274 RESID 14 (Q): CA 57.788 57.788 58.683 -0.895 RESID 14 (Q): CB 28.407 28.407 28.382 0.025 RESID 14 (Q): H 7.800 7.800 8.287 -0.486 RESID 15 (A): N 121.416 121.416 122.129 -0.713 RESID 15 (A): HA 4.297 4.297 3.979 0.318 RESID 15 (A): CA 54.990 54.990 54.969 0.021 RESID 15 (A): CB 17.736 17.736 17.910 -0.174 RESID 15 (A): H 7.882 7.882 7.843 0.039 RESID 16 (F): N 120.765 120.765 118.825 1.940 RESID 16 (F): HA 3.612 3.612 4.389 -0.777 RESID 16 (F): CA 61.141 61.141 62.634 -1.493 RESID 16 (F): CB 38.658 38.658 38.983 -0.325 RESID 16 (F): H 8.150 8.150 8.481 -0.331 RESID 17 (V): N 120.622 120.622 115.898 4.724 RESID 17 (V): HA 3.211 3.211 3.615 -0.404 RESID 17 (V): CA 67.635 67.635 65.377 2.258 RESID 17 (V): CB 31.503 31.503 30.466 1.037 RESID 17 (V): H 8.193 8.193 8.051 0.142 RESID 18 (D): N 123.142 123.142 122.411 0.731 RESID 18 (D): HA 4.393 4.393 4.347 0.046 RESID 18 (D): CA 57.549 57.549 57.840 -0.291 RESID 18 (D): CB 39.822 39.822 41.188 -1.367 RESID 18 (D): H 9.093 9.093 8.228 0.865 RESID 19 (Y): N 122.100 122.100 119.228 2.872 RESID 19 (Y): HA 4.389 4.389 4.278 0.111 RESID 19 (Y): CA 60.794 60.794 60.353 0.441 RESID 19 (Y): CB 37.987 37.987 38.032 -0.045 RESID 19 (Y): H 8.142 8.142 8.148 -0.006 RESID 20 (M): N 119.265 119.265 116.756 2.509 RESID 20 (M): HA 3.987 3.987 3.654 0.333 RESID 20 (M): CA 56.147 56.147 56.889 -0.742 RESID 20 (M): CB 28.818 28.818 32.254 -3.436 RESID 20 (M): H 8.421 8.421 7.576 0.845 RESID 21 (A): N 124.076 124.076 122.131 1.945 RESID 21 (A): HA 4.095 4.095 4.161 -0.066 RESID 21 (A): CA 55.540 55.540 54.888 0.652 RESID 21 (A): CB 17.316 17.316 18.260 -0.944 RESID 21 (A): H 8.107 8.107 7.940 0.167 RESID 22 (T): N 111.538 111.538 111.672 -0.134 RESID 22 (T): HA 4.236 4.236 4.112 0.124 RESID 22 (T): CA 64.631 64.631 64.370 0.261 RESID 22 (T): CB 69.311 69.311 68.676 0.635 RESID 22 (T): H 7.590 7.590 7.857 -0.267 RESID 23 (Q): N 118.055 118.055 118.562 -0.507 RESID 23 (Q): HA 4.361 4.361 4.362 -0.001 RESID 23 (Q): CA 53.733 53.733 55.590 -1.857 RESID 23 (Q): CB 28.847 28.847 29.529 -0.682 RESID 23 (Q): H 7.219 7.219 7.459 -0.240 RESID 24 (G): N 106.367 106.367 107.766 -1.399 RESID 24 (G): CA 45.484 45.484 45.037 0.447 RESID 24 (G): H 7.641 7.641 7.699 -0.058 RESID 25 (V): N 120.869 120.869 120.942 -0.073 RESID 25 (V): HA 4.262 4.262 4.275 -0.013 RESID 25 (V): CA 60.880 60.880 61.185 -0.305 RESID 25 (V): CB 33.830 33.830 33.733 0.098 RESID 25 (V): H 7.664 7.664 8.153 -0.489 RESID 26 (I): N 128.372 128.372 127.860 0.512 RESID 26 (I): HA 3.923 3.923 4.150 -0.227 RESID 26 (I): CA 59.995 59.995 60.349 -0.354 RESID 26 (I): CB 36.936 36.936 37.541 -0.605 RESID 26 (I): H 9.003 9.003 8.464 0.539 RESID 27 (L): N 130.068 130.068 126.398 3.670 RESID 27 (L): HA 5.214 5.214 4.712 0.502 RESID 27 (L): CA 53.023 53.023 54.005 -0.982 RESID 27 (L): CB 44.804 44.804 44.345 0.459 RESID 27 (L): H 8.291 8.291 8.308 -0.017 RESID 28 (T): N 111.171 111.171 115.542 -4.371 RESID 28 (T): HA 4.763 4.763 4.578 0.185 RESID 28 (T): CA 60.132 60.132 61.577 -1.445 RESID 28 (T): CB 71.760 71.760 70.311 1.449 RESID 28 (T): H 8.948 8.948 8.216 0.732 RESID 29 (I): N 121.390 121.390 121.939 -0.549 RESID 29 (I): HA 5.310 5.310 4.423 0.887 RESID 29 (I): CA 59.908 59.908 60.385 -0.477 RESID 29 (I): CB 40.768 40.768 39.742 1.026 RESID 29 (I): H 8.713 8.713 8.393 0.320 RESID 30 (Q): N 127.776 127.776 124.085 3.691 RESID 30 (Q): HA 4.772 4.772 4.578 0.194 RESID 30 (Q): CA 54.629 54.629 55.290 -0.661 RESID 30 (Q): CB 31.309 31.309 29.744 1.565 RESID 30 (Q): H 9.518 9.518 8.562 0.956 RESID 31 (Q): N 125.893 125.893 123.267 2.626 RESID 31 (Q): HA 5.263 5.263 4.502 0.761 RESID 31 (Q): CA 55.010 55.010 55.574 -0.564 RESID 31 (Q): CB 30.396 30.396 29.104 1.292 RESID 31 (Q): H 9.029 9.029 8.678 0.351 RESID 32 (H): N 121.451 121.451 124.259 -2.808 RESID 32 (H): HA 4.966 4.966 4.417 0.549 RESID 32 (H): CA 54.514 54.514 56.431 -1.917 RESID 32 (H): CB 30.661 30.661 30.504 0.157 RESID 32 (H): H 8.912 8.912 8.726 0.186 RESID 33 (N): N 121.954 121.954 118.170 3.784 RESID 33 (N): HA 5.200 5.200 4.751 0.449 RESID 33 (N): CA 53.106 53.106 52.947 0.159 RESID 33 (N): CB 40.448 40.448 38.806 1.642 RESID 33 (N): H 8.940 8.940 8.603 0.337 RESID 34 (Q): N 123.175 123.175 121.125 2.050 RESID 34 (Q): HA 4.619 4.619 4.563 0.056 RESID 34 (Q): CA 55.582 55.582 55.883 -0.301 RESID 34 (Q): CB 32.175 32.175 29.564 2.611 RESID 34 (Q): H 8.648 8.648 8.413 0.235 RESID 35 (S): N 118.568 118.568 122.151 -3.583 RESID 35 (S): HA 4.784 4.784 4.649 0.135 RESID 35 (S): CA 57.693 57.693 57.676 0.017 RESID 35 (S): CB 64.218 64.218 63.647 0.571 RESID 35 (S): H 8.744 8.744 8.663 0.081 RESID 36 (D): N 127.988 127.988 127.170 0.818 RESID 36 (D): HA 4.987 4.987 4.830 0.157 RESID 36 (D): CA 54.132 54.132 54.021 0.111 RESID 36 (D): CB 41.904 41.904 41.766 0.138 RESID 36 (D): H 8.909 8.909 8.677 0.232 RESID 37 (V): N 122.751 122.751 122.497 0.254 RESID 37 (V): HA 4.977 4.977 4.454 0.523 RESID 37 (V): CA 61.821 61.821 61.910 -0.089 RESID 37 (V): CB 33.099 33.099 31.944 1.155 RESID 37 (V): H 8.691 8.691 8.524 0.167 RESID 38 (W): N 128.913 128.913 127.467 1.446 RESID 38 (W): HA 5.082 5.082 5.040 0.042 RESID 38 (W): CA 56.773 56.773 55.666 1.107 RESID 38 (W): CB 32.208 32.208 29.498 2.710 RESID 38 (W): H 9.644 9.644 7.829 1.815 RESID 39 (L): N 122.523 122.523 121.555 0.968 RESID 39 (L): HA 4.851 4.851 4.664 0.187 RESID 39 (L): CA 53.407 53.407 55.041 -1.634 RESID 39 (L): CB 46.898 46.898 44.580 2.318 RESID 39 (L): H 9.378 9.378 8.362 1.016 RESID 40 (A): N 129.759 129.759 125.485 4.274 RESID 40 (A): HA 4.578 4.578 4.453 0.125 RESID 40 (A): CA 54.291 54.291 52.711 1.580 RESID 40 (A): CB 19.036 19.036 19.238 -0.202 RESID 40 (A): H 8.806 8.806 8.424 0.382 RESID 41 (D): N 115.611 115.611 120.225 -4.614 RESID 41 (D): HA 4.825 4.825 4.762 0.063 RESID 41 (D): CA 52.017 52.017 53.964 -1.947 RESID 41 (D): CB 38.617 38.617 40.436 -1.819 RESID 41 (D): H 7.774 7.774 8.364 -0.590 RESID 42 (E): N 123.031 123.031 124.813 -1.782 RESID 42 (E): HA 3.634 3.634 3.994 -0.360 RESID 42 (E): CA 59.689 59.689 59.331 0.358 RESID 42 (E): CB 28.633 28.633 29.645 -1.012 RESID 42 (E): H 8.508 8.508 8.528 -0.020 RESID 43 (S): N 116.358 116.358 115.226 1.132 RESID 43 (S): HA 4.373 4.373 4.163 0.210 RESID 43 (S): CA 61.171 61.171 60.740 0.431 RESID 43 (S): CB 62.526 62.526 62.975 -0.449 RESID 43 (S): H 8.325 8.325 8.434 -0.109 RESID 44 (Q): N 118.846 118.846 119.076 -0.230 RESID 44 (Q): HA 4.662 4.662 4.308 0.354 RESID 44 (Q): CA 54.473 54.473 56.240 -1.767 RESID 44 (Q): CB 28.135 28.135 28.186 -0.051 RESID 44 (Q): H 7.741 7.741 7.932 -0.191 RESID 45 (A): N 122.785 122.785 122.425 0.360 RESID 45 (A): HA 3.550 3.550 4.014 -0.464 RESID 45 (A): CA 56.963 56.963 55.177 1.786 RESID 45 (A): CB 18.797 18.797 18.357 0.440 RESID 45 (A): H 7.567 7.567 7.862 -0.295 RESID 46 (E): N 116.794 116.794 117.943 -1.149 RESID 46 (E): HA 4.032 4.032 4.054 -0.022 RESID 46 (E): CA 59.820 59.820 59.423 0.397 RESID 46 (E): CB 28.688 28.688 29.486 -0.798 RESID 46 (E): H 8.686 8.686 7.949 0.737 RESID 47 (R): N 122.101 122.101 120.346 1.755 RESID 47 (R): HA 4.245 4.245 4.080 0.165 RESID 47 (R): CA 58.813 58.813 58.989 -0.175 RESID 47 (R): CB 30.066 30.066 29.467 0.599 RESID 47 (R): H 8.042 8.042 8.058 -0.016 RESID 48 (V): N 118.395 118.395 116.586 1.809 RESID 48 (V): HA 3.650 3.650 3.840 -0.190 RESID 48 (V): CA 66.962 66.962 65.710 1.252 RESID 48 (V): CB 31.254 31.254 31.314 -0.059 RESID 48 (V): H 8.466 8.466 8.587 -0.121 RESID 49 (R): N 119.126 119.126 120.840 -1.714 RESID 49 (R): HA 3.871 3.871 3.980 -0.109 RESID 49 (R): CA 60.756 60.756 59.762 0.994 RESID 49 (R): CB 29.559 29.559 29.976 -0.417 RESID 49 (R): H 8.604 8.604 7.721 0.883 RESID 50 (A): N 123.287 123.287 121.968 1.319 RESID 50 (A): HA 4.274 4.274 4.140 0.134 RESID 50 (A): CA 55.122 55.122 55.199 -0.076 RESID 50 (A): CB 18.008 18.008 18.103 -0.095 RESID 50 (A): H 8.081 8.081 8.070 0.011 RESID 51 (E): N 118.576 118.576 118.691 -0.115 RESID 51 (E): HA 4.449 4.449 4.021 0.428 RESID 51 (E): CA 58.341 58.341 58.742 -0.401 RESID 51 (E): CB 30.118 30.118 29.215 0.903 RESID 51 (E): H 8.386 8.386 7.793 0.593 RESID 52 (L): N 122.397 122.397 120.622 1.775 RESID 52 (L): HA 3.938 3.938 4.089 -0.151 RESID 52 (L): CA 57.745 57.745 58.158 -0.414 RESID 52 (L): CB 41.243 41.243 41.754 -0.511 RESID 52 (L): H 8.976 8.976 8.458 0.518 RESID 53 (A): N 119.025 119.025 120.850 -1.825 RESID 53 (A): HA 4.054 4.054 3.993 0.061 RESID 53 (A): CA 55.094 55.094 55.085 0.009 RESID 53 (A): CB 17.597 17.597 18.118 -0.521 RESID 53 (A): H 7.418 7.418 8.015 -0.597 RESID 54 (R): N 116.311 116.311 117.513 -1.202 RESID 54 (R): HA 4.136 4.136 4.186 -0.050 RESID 54 (R): CA 58.686 58.686 58.638 0.048 RESID 54 (R): CB 30.440 30.440 30.414 0.026 RESID 54 (R): H 7.316 7.316 7.746 -0.430 RESID 55 (F): N 122.048 122.048 121.005 1.043 RESID 55 (F): HA 4.033 4.033 4.374 -0.341 RESID 55 (F): CA 60.786 60.786 59.956 0.830 RESID 55 (F): CB 40.056 40.056 39.607 0.449 RESID 55 (F): H 8.729 8.729 8.003 0.726 RESID 56 (L): N 116.538 116.538 120.794 -4.256 RESID 56 (L): HA 4.043 4.043 3.929 0.114 RESID 56 (L): CA 55.717 55.717 57.846 -2.129 RESID 56 (L): CB 42.035 42.035 41.929 0.106 RESID 56 (L): H 8.133 8.133 8.822 -0.689 RESID 57 (E): N 118.454 118.454 116.806 1.648 RESID 57 (E): HA 4.104 4.104 4.168 -0.064 RESID 57 (E): CA 57.554 57.554 56.833 0.721 RESID 57 (E): CB 30.026 30.026 29.744 0.282 RESID 57 (E): H 7.479 7.479 7.965 -0.486 RESID 58 (N): N 116.134 116.134 119.740 -3.606 RESID 58 (N): HA 4.906 4.906 5.015 -0.109 RESID 58 (N): CA 51.164 51.164 50.175 0.989 RESID 58 (N): CB 38.811 38.811 38.279 0.532 RESID 58 (N): H 7.722 7.722 7.838 -0.116 RESID 59 (P): HA 4.090 4.090 4.310 -0.220 RESID 59 (P): CA 63.883 63.883 63.220 0.663 RESID 59 (P): CB 31.856 31.856 30.904 0.952 RESID 60 (A): N 123.290 123.290 127.700 -4.410 RESID 60 (A): HA 4.196 4.196 4.331 -0.135 RESID 60 (A): CA 52.877 52.877 52.918 -0.041 RESID 60 (A): CB 18.898 18.898 20.234 -1.336 RESID 60 (A): H 7.995 7.995 7.916 0.079 RESID 61 (D): N 118.409 118.409 119.126 -0.717 RESID 61 (D): HA 4.575 4.575 4.592 -0.017 RESID 61 (D): CA 54.274 54.274 55.665 -1.391 RESID 61 (D): CB 40.887 40.887 41.796 -0.909 RESID 61 (D): H 7.985 7.985 8.183 -0.198 RESID 62 (L): N 121.754 121.754 117.942 3.812 RESID 62 (L): HA 4.170 4.170 4.215 -0.045 RESID 62 (L): CA 55.673 55.673 56.828 -1.155 RESID 62 (L): CB 41.992 41.992 41.527 0.465 RESID 62 (L): H 7.921 7.921 8.212 -0.291 N HA C CA CB H RESID 3 (M): 4.161 -1.082 ----- -0.308 -1.918 0.171 RESID 4 (I): 3.790 -0.174 ----- -2.533 -0.016 0.264 RESID 5 (T): -0.747 -0.039 ----- -1.527 29.521 -0.427 RESID 6 (S): -0.128 0.667 ----- -1.000 0.206 -0.295 RESID 7 (F): 0.686 0.286 ----- -0.717 2.697 0.717 RESID 8 (A): ----- 0.057 ----- 1.592 -0.443 ----- RESID 9 (N): -1.040 0.190 ----- -1.762 -0.962 0.080 RESID 10 (P): ----- -0.080 ----- -0.541 0.291 ----- RESID 11 (R): -0.716 0.101 ----- -0.244 0.972 -0.674 RESID 12 (V): 2.190 -0.035 ----- 0.373 0.530 -0.591 RESID 13 (A): -1.977 -0.387 ----- -0.651 0.960 -0.757 RESID 14 (Q): -3.761 -0.274 ----- -0.895 0.025 -0.486 RESID 15 (A): -0.713 0.318 ----- 0.021 -0.174 0.039 RESID 16 (F): 1.940 -0.777 ----- -1.493 -0.325 -0.331 RESID 17 (V): 4.724 -0.404 ----- 2.258 1.037 0.142 RESID 18 (D): 0.731 0.046 ----- -0.291 -1.367 0.865 RESID 19 (Y): 2.872 0.111 ----- 0.441 -0.045 -0.006 RESID 20 (M): 2.509 0.333 ----- -0.742 -3.436 0.845 RESID 21 (A): 1.945 -0.066 ----- 0.652 -0.944 0.167 RESID 22 (T): -0.134 0.124 ----- 0.261 0.635 -0.267 RESID 23 (Q): -0.507 -0.001 ----- -1.857 -0.682 -0.240 RESID 24 (G): -1.399 ----- ----- 0.447 ----- -0.058 RESID 25 (V): -0.073 -0.013 ----- -0.305 0.098 -0.489 RESID 26 (I): 0.512 -0.227 ----- -0.354 -0.605 0.539 RESID 27 (L): 3.670 0.502 ----- -0.982 0.459 -0.017 RESID 28 (T): -4.371 0.185 ----- -1.445 1.449 0.732 RESID 29 (I): -0.549 0.887 ----- -0.477 1.026 0.320 RESID 30 (Q): 3.691 0.194 ----- -0.661 1.565 0.956 RESID 31 (Q): 2.626 0.761 ----- -0.564 1.292 0.351 RESID 32 (H): -2.808 0.549 ----- -1.917 0.157 0.186 RESID 33 (N): 3.784 0.449 ----- 0.159 1.642 0.337 RESID 34 (Q): 2.050 0.056 ----- -0.301 2.611 0.235 RESID 35 (S): -3.583 0.135 ----- 0.017 0.571 0.081 RESID 36 (D): 0.818 0.157 ----- 0.111 0.138 0.232 RESID 37 (V): 0.254 0.523 ----- -0.089 1.155 0.167 RESID 38 (W): 1.446 0.042 ----- 1.107 2.710 1.815 RESID 39 (L): 0.968 0.187 ----- -1.634 2.318 1.016 RESID 40 (A): 4.274 0.125 ----- 1.580 -0.202 0.382 RESID 41 (D): -4.614 0.063 ----- -1.947 -1.819 -0.590 RESID 42 (E): -1.782 -0.360 ----- 0.358 -1.012 -0.020 RESID 43 (S): 1.132 0.210 ----- 0.431 -0.449 -0.109 RESID 44 (Q): -0.230 0.354 ----- -1.767 -0.051 -0.191 RESID 45 (A): 0.360 -0.464 ----- 1.786 0.440 -0.295 RESID 46 (E): -1.149 -0.022 ----- 0.397 -0.798 0.737 RESID 47 (R): 1.755 0.165 ----- -0.175 0.599 -0.016 RESID 48 (V): 1.809 -0.190 ----- 1.252 -0.059 -0.121 RESID 49 (R): -1.714 -0.109 ----- 0.994 -0.417 0.883 RESID 50 (A): 1.319 0.134 ----- -0.076 -0.095 0.011 RESID 51 (E): -0.115 0.428 ----- -0.401 0.903 0.593 RESID 52 (L): 1.775 -0.151 ----- -0.414 -0.511 0.518 RESID 53 (A): -1.825 0.061 ----- 0.009 -0.521 -0.597 RESID 54 (R): -1.202 -0.050 ----- 0.048 0.026 -0.430 RESID 55 (F): 1.043 -0.341 ----- 0.830 0.449 0.726 RESID 56 (L): -4.256 0.114 ----- -2.129 0.106 -0.689 RESID 57 (E): 1.648 -0.064 ----- 0.721 0.282 -0.486 RESID 58 (N): -3.606 -0.109 ----- 0.989 0.532 -0.116 RESID 59 (P): ----- -0.220 ----- 0.663 0.952 ----- RESID 60 (A): -4.410 -0.135 ----- -0.041 -1.336 0.079 RESID 61 (D): -0.717 -0.017 ----- -1.391 -0.909 -0.198 RESID 62 (L): 3.812 -0.045 ----- -1.155 0.465 -0.291 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 58 Average Difference: -0.248 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 62 Average Difference: -0.055 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 61 Average Difference: 0.265 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 3.994 ppm Count: 60 Average Difference: -0.718 +/- 3.962 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 58 Average Difference: -0.104 +/- 0.519 ppm