For BMRB entry 25487: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 120.098 1.013 RESID 2 (K): HA 4.325 4.325 4.770 -0.445 RESID 2 (K): CA 53.663 53.663 57.200 -3.537 RESID 2 (K): CB 30.415 30.415 33.295 -2.880 RESID 2 (K): H 8.492 8.492 8.550 -0.058 RESID 3 (A): N 126.440 126.440 123.822 2.618 RESID 3 (A): HA 4.425 4.425 4.352 0.073 RESID 3 (A): CA 49.447 49.447 52.212 -2.765 RESID 3 (A): CB 16.905 16.905 19.803 -2.898 RESID 3 (A): H 8.357 8.357 7.934 0.423 RESID 4 (C): N 116.834 116.834 116.444 0.390 RESID 4 (C): HA 4.903 4.903 4.647 0.256 RESID 4 (C): CA 51.793 51.793 56.064 -4.271 RESID 4 (C): CB 41.294 41.294 29.897 11.397 RESID 4 (C): H 8.145 8.145 8.333 -0.188 RESID 5 (T): N 121.220 121.220 117.645 3.575 RESID 5 (T): HA 4.481 4.481 4.732 -0.251 RESID 5 (T): CA 58.256 58.256 60.115 -1.859 RESID 5 (T): CB 67.043 67.043 68.017 -0.974 RESID 5 (T): H 9.070 9.070 8.643 0.427 RESID 6 (P): HA 4.252 4.252 4.358 -0.106 RESID 6 (P): CA 59.239 59.239 62.167 -2.928 RESID 6 (P): CB 30.529 30.529 32.413 -1.884 RESID 7 (L): N 119.270 119.270 120.061 -0.791 RESID 7 (L): HA 3.256 3.256 3.871 -0.615 RESID 7 (L): CA 54.060 54.060 55.425 -1.365 RESID 7 (L): CB 39.206 39.206 42.340 -3.134 RESID 7 (L): H 7.797 7.797 7.919 -0.122 RESID 8 (L): N 119.586 119.586 121.641 -2.055 RESID 8 (L): HA 3.822 3.822 3.886 -0.064 RESID 8 (L): CA 54.923 54.923 55.682 -0.759 RESID 8 (L): CB 36.602 36.602 39.476 -2.874 RESID 8 (L): H 9.465 9.465 8.711 0.754 RESID 9 (H): N 117.507 117.507 116.256 1.251 RESID 9 (H): HA 4.746 4.746 4.718 0.028 RESID 9 (H): CA 52.427 52.427 54.454 -2.027 RESID 9 (H): CB 27.108 27.108 33.899 -6.791 RESID 9 (H): H 8.159 8.159 7.940 0.219 RESID 10 (D): N 119.492 119.492 121.932 -2.440 RESID 10 (D): HA 4.883 4.883 4.741 0.142 RESID 10 (D): CA 52.338 52.338 55.324 -2.986 RESID 10 (D): CB 39.470 39.470 40.439 -0.969 RESID 10 (D): H 8.341 8.341 8.645 -0.304 RESID 11 (C): N 121.767 121.767 120.742 1.025 RESID 11 (C): HA 5.129 5.129 4.779 0.350 RESID 11 (C): CA 52.756 52.756 57.005 -4.250 RESID 11 (C): CB 42.236 42.236 28.162 14.074 RESID 11 (C): H 8.017 8.017 8.623 -0.606 RESID 12 (S): N 118.618 118.618 119.130 -0.512 RESID 12 (S): HA 3.759 3.759 4.070 -0.311 RESID 12 (S): CB 59.972 59.972 62.769 -2.797 RESID 12 (S): H 8.844 8.844 8.487 0.357 RESID 13 (H): N 117.166 117.166 115.510 1.656 RESID 13 (H): HA 4.622 4.622 4.621 0.001 RESID 13 (H): CB 25.453 25.453 30.155 -4.702 RESID 13 (H): H 8.547 8.547 7.940 0.607 RESID 14 (D): N 117.382 117.382 119.079 -1.697 RESID 14 (D): HA 4.691 4.691 4.885 -0.194 RESID 14 (D): CA 51.192 51.192 54.143 -2.951 RESID 14 (D): CB 36.424 36.424 43.299 -6.875 RESID 14 (D): H 7.224 7.224 7.985 -0.761 RESID 15 (R): N 124.498 124.498 122.978 1.520 RESID 15 (R): HA 4.717 4.717 4.367 0.350 RESID 15 (R): CA 53.533 53.533 57.711 -4.178 RESID 15 (R): CB 30.392 30.392 30.700 -0.308 RESID 15 (R): H 9.004 9.004 8.612 0.392 RESID 16 (H): N 116.269 116.269 114.918 1.351 RESID 16 (H): HA 5.068 5.068 4.737 0.331 RESID 16 (H): CA 52.475 52.475 55.903 -3.428 RESID 16 (H): CB 25.676 25.676 29.706 -4.030 RESID 16 (H): H 8.528 8.528 8.411 0.117 RESID 17 (S): N 112.719 112.719 115.135 -2.416 RESID 17 (S): HA 4.493 4.493 4.543 -0.050 RESID 17 (S): CA 56.591 56.591 59.799 -3.208 RESID 17 (S): CB 62.736 62.736 64.580 -1.844 RESID 17 (S): H 7.503 7.503 8.121 -0.618 RESID 18 (C): N 122.070 122.070 120.126 1.944 RESID 18 (C): HA 5.074 5.074 4.462 0.612 RESID 18 (C): CA 54.574 54.574 59.892 -5.318 RESID 18 (C): CB 36.825 36.825 27.417 9.408 RESID 18 (C): H 8.651 8.651 7.902 0.749 RESID 19 (C): N 118.243 118.243 122.294 -4.051 RESID 19 (C): HA 4.520 4.520 4.451 0.069 RESID 19 (C): CA 52.548 52.548 59.392 -6.844 RESID 19 (C): CB 39.390 39.390 27.896 11.494 RESID 19 (C): H 8.936 8.936 8.292 0.644 RESID 20 (R): N 116.858 116.858 122.488 -5.630 RESID 20 (R): HA 4.099 4.099 4.055 0.044 RESID 20 (R): CA 53.005 53.005 56.693 -3.688 RESID 20 (R): CB 29.629 29.629 31.102 -1.472 RESID 20 (R): H 8.136 8.136 8.429 -0.293 RESID 21 (G): N 110.611 110.611 108.490 2.121 RESID 21 (G): CA 41.796 41.796 44.559 -2.763 RESID 21 (G): H 7.569 7.569 7.625 -0.056 RESID 22 (D): N 121.161 121.161 119.279 1.882 RESID 22 (D): HA 4.335 4.335 4.640 -0.305 RESID 22 (D): CA 53.663 53.663 56.401 -2.739 RESID 22 (D): CB 36.384 36.384 41.301 -4.917 RESID 22 (D): H 8.674 8.674 8.725 -0.051 RESID 23 (M): N 114.811 114.811 116.145 -1.334 RESID 23 (M): HA 4.218 4.218 4.281 -0.063 RESID 23 (M): CA 53.190 53.190 56.578 -3.388 RESID 23 (M): CB 30.586 30.586 34.636 -4.050 RESID 23 (M): H 8.333 8.333 7.635 0.698 RESID 24 (F): N 116.019 116.019 114.896 1.123 RESID 24 (F): HA 4.827 4.827 4.827 0.000 RESID 24 (F): CA 58.541 58.541 56.450 2.091 RESID 24 (F): CB 38.796 38.796 41.633 -2.837 RESID 24 (F): H 7.821 7.821 7.557 0.264 RESID 25 (K): N 123.768 123.768 119.989 3.779 RESID 25 (K): HA 4.046 4.046 4.076 -0.030 RESID 25 (K): CA 54.638 54.638 56.062 -1.424 RESID 25 (K): CB 31.077 31.077 33.183 -2.106 RESID 25 (K): H 9.119 9.119 8.249 0.870 RESID 26 (Y): N 123.059 123.059 123.309 -0.250 RESID 26 (Y): HA 4.999 4.999 4.189 0.810 RESID 26 (Y): CA 53.820 53.820 59.363 -5.543 RESID 26 (Y): CB 34.741 34.741 39.024 -4.283 RESID 26 (Y): H 7.884 7.884 7.678 0.206 RESID 27 (V): N 116.468 116.468 114.811 1.657 RESID 27 (V): HA 4.371 4.371 4.482 -0.111 RESID 27 (V): CA 57.515 57.515 60.242 -2.727 RESID 27 (V): CB 31.945 31.945 33.845 -1.900 RESID 27 (V): H 9.012 9.012 9.124 -0.112 RESID 28 (C): N 124.932 124.932 126.028 -1.096 RESID 28 (C): HA 4.754 4.754 4.726 0.028 RESID 28 (C): CA 52.200 52.200 58.575 -6.375 RESID 28 (C): CB 37.787 37.787 26.483 11.304 RESID 28 (C): H 8.874 8.874 8.920 -0.046 RESID 29 (D): N 131.592 131.592 129.014 2.578 RESID 29 (D): HA 4.945 4.945 4.714 0.231 RESID 29 (D): CA 50.056 50.056 53.874 -3.818 RESID 29 (D): CB 38.469 38.469 43.587 -5.117 RESID 29 (D): H 8.603 8.603 8.619 -0.016 RESID 30 (C): N 122.694 122.694 118.472 4.222 RESID 30 (C): HA 5.803 5.803 4.753 1.050 RESID 30 (C): CA 52.389 52.389 57.770 -5.381 RESID 30 (C): CB 43.933 43.933 30.550 13.383 RESID 30 (C): H 8.480 8.480 8.168 0.312 RESID 31 (F): N 121.135 121.135 119.808 1.327 RESID 31 (F): HA 4.787 4.787 4.531 0.256 RESID 31 (F): CB 38.328 38.328 43.070 -4.742 RESID 31 (F): H 9.062 9.062 8.473 0.589 RESID 32 (Y): N 120.021 120.021 119.529 0.492 RESID 32 (Y): HA 4.990 4.990 4.969 0.021 RESID 32 (Y): CA 52.739 52.739 54.673 -1.934 RESID 32 (Y): CB 35.482 35.482 38.108 -2.626 RESID 32 (Y): H 8.614 8.614 8.707 -0.093 RESID 33 (P): HA 4.500 4.500 4.328 0.172 RESID 33 (P): CA 60.489 60.489 63.158 -2.669 RESID 33 (P): CB 29.653 29.653 30.311 -0.658 RESID 34 (E): N 119.222 119.222 119.317 -0.095 RESID 34 (E): HA 4.345 4.345 3.953 0.392 RESID 34 (E): CA 53.697 53.697 57.185 -3.488 RESID 34 (E): CB 26.059 26.059 28.791 -2.732 RESID 34 (E): H 8.516 8.516 8.595 -0.079 RESID 35 (G): N 109.836 109.836 104.563 5.273 RESID 35 (G): CA 42.419 42.419 45.202 -2.783 RESID 35 (G): H 8.209 8.209 7.498 0.711 RESID 36 (E): N 119.666 119.666 121.213 -1.547 RESID 36 (E): HA 4.225 4.225 4.237 -0.012 RESID 36 (E): CA 53.566 53.566 57.827 -4.261 RESID 36 (E): CB 26.170 26.170 29.788 -3.618 RESID 36 (E): H 8.190 8.190 8.482 -0.292 RESID 37 (D): N 117.788 117.788 117.626 0.162 RESID 37 (D): HA 4.530 4.530 4.612 -0.082 RESID 37 (D): CA 50.834 50.834 53.834 -3.000 RESID 37 (D): CB 36.123 36.123 40.479 -4.356 RESID 37 (D): H 8.305 8.305 8.241 0.064 RESID 38 (K): N 119.545 119.545 119.151 0.394 RESID 38 (K): HA 4.466 4.466 4.524 -0.058 RESID 38 (K): CA 53.348 53.348 57.112 -3.764 RESID 38 (K): CB 30.614 30.614 34.547 -3.933 RESID 38 (K): H 7.950 7.950 7.875 0.075 RESID 39 (T): N 115.195 115.195 114.536 0.659 RESID 39 (T): HA 4.323 4.323 4.563 -0.240 RESID 39 (T): CA 59.508 59.508 62.131 -2.623 RESID 39 (T): CB 67.653 67.653 70.373 -2.720 RESID 39 (T): H 7.888 7.888 7.799 0.089 RESID 40 (E): N 124.664 124.664 125.490 -0.826 RESID 40 (E): HA 3.966 3.966 4.607 -0.641 RESID 40 (E): CA 53.029 53.029 55.436 -2.407 RESID 40 (E): CB 26.467 26.467 30.522 -4.055 RESID 40 (E): H 8.345 8.345 8.399 -0.054 RESID 41 (V): N 124.551 124.551 125.084 -0.533 RESID 41 (V): HA 4.101 4.101 4.211 -0.110 RESID 41 (V): CA 58.395 58.395 61.976 -3.581 RESID 41 (V): CB 30.895 30.895 32.283 -1.389 RESID 41 (V): H 8.377 8.377 8.403 -0.026 RESID 42 (C): N 122.732 122.732 127.004 -4.272 RESID 42 (C): HA 5.755 5.755 5.207 0.548 RESID 42 (C): CA 51.844 51.844 57.304 -5.460 RESID 42 (C): CB 46.480 46.480 30.913 15.567 RESID 42 (C): H 8.712 8.712 8.936 -0.224 RESID 43 (S): N 117.527 117.527 114.570 2.957 RESID 43 (S): HA 5.220 5.220 5.347 -0.127 RESID 43 (S): CA 54.110 54.110 56.604 -2.494 RESID 43 (S): CB 64.091 64.091 65.700 -1.609 RESID 43 (S): H 8.828 8.828 8.837 -0.009 RESID 44 (C): N 120.721 120.721 122.121 -1.400 RESID 44 (C): HA 5.213 5.213 4.394 0.819 RESID 44 (C): CA 53.028 53.028 60.013 -6.985 RESID 44 (C): CB 36.825 36.825 26.309 10.516 RESID 44 (C): H 7.936 7.936 8.813 -0.877 RESID 45 (Q): N 124.614 124.614 124.498 0.116 RESID 45 (Q): HA 4.644 4.644 4.678 -0.034 RESID 45 (Q): CB 26.433 26.433 33.886 -7.453 RESID 45 (Q): H 9.892 9.892 9.200 0.692 RESID 46 (Q): N 120.933 120.933 119.026 1.907 RESID 46 (Q): HA 5.026 5.026 4.739 0.287 RESID 46 (Q): CB 25.665 25.665 28.840 -3.175 RESID 46 (Q): H 8.849 8.849 8.772 0.077 RESID 47 (P): HA 4.520 4.520 4.581 -0.061 RESID 47 (P): CA 60.407 60.407 62.318 -1.911 RESID 47 (P): CB 29.749 29.749 33.087 -3.338 RESID 48 (K): N 124.003 124.003 120.588 3.415 RESID 48 (K): HA 4.053 4.053 4.000 0.053 RESID 48 (K): CA 56.584 56.584 59.916 -3.332 RESID 48 (K): CB 30.564 30.564 31.903 -1.339 RESID 48 (K): H 8.931 8.931 8.777 0.154 RESID 49 (S): N 113.527 113.527 115.065 -1.538 RESID 49 (S): HA 3.995 3.995 4.290 -0.295 RESID 49 (S): CA 55.458 55.458 61.952 -6.494 RESID 49 (S): CB 61.270 61.270 62.650 -1.380 RESID 49 (S): H 8.702 8.702 8.451 0.251 RESID 50 (H): N 119.669 119.669 121.115 -1.446 RESID 50 (H): HA 4.327 4.327 4.319 0.008 RESID 50 (H): CB 26.455 26.455 29.880 -3.425 RESID 50 (H): H 7.664 7.664 8.478 -0.814 RESID 51 (K): N 120.030 120.030 120.014 0.016 RESID 51 (K): HA 4.093 4.093 4.023 0.070 RESID 51 (K): CA 56.752 56.752 59.950 -3.198 RESID 51 (K): CB 30.381 30.381 32.458 -2.077 RESID 51 (K): H 7.825 7.825 8.185 -0.360 RESID 52 (I): N 118.914 118.914 119.466 -0.552 RESID 52 (I): HA 3.721 3.721 3.590 0.131 RESID 52 (I): CA 61.825 61.825 65.124 -3.299 RESID 52 (I): CB 35.006 35.006 37.719 -2.713 RESID 52 (I): H 8.223 8.223 7.990 0.233 RESID 53 (A): N 120.985 120.985 122.087 -1.102 RESID 53 (A): HA 3.956 3.956 3.873 0.083 RESID 53 (A): CA 53.143 53.143 55.586 -2.443 RESID 53 (A): CB 16.746 16.746 17.802 -1.056 RESID 53 (A): H 8.066 8.066 8.260 -0.194 RESID 54 (E): N 115.137 115.137 118.227 -3.090 RESID 54 (E): HA 3.933 3.933 3.926 0.007 RESID 54 (E): CB 26.848 26.848 28.841 -1.993 RESID 54 (E): H 8.160 8.160 8.103 0.057 RESID 55 (K): N 118.610 118.610 119.142 -0.532 RESID 55 (K): HA 4.156 4.156 3.976 0.180 RESID 55 (K): CA 56.427 56.427 59.417 -2.990 RESID 55 (K): H 7.732 7.732 7.989 -0.257 RESID 56 (I): N 119.173 119.173 119.881 -0.708 RESID 56 (I): HA 3.627 3.627 3.744 -0.117 RESID 56 (I): CA 62.898 62.898 63.968 -1.070 RESID 56 (I): CB 35.143 35.143 36.751 -1.608 RESID 56 (I): H 8.022 8.022 8.078 -0.056 RESID 57 (I): N 120.239 120.239 121.252 -1.013 RESID 57 (I): HA 3.588 3.588 3.447 0.141 RESID 57 (I): CA 62.898 62.898 66.274 -3.376 RESID 57 (I): CB 35.037 35.037 37.408 -2.371 RESID 57 (I): H 8.370 8.370 8.442 -0.072 RESID 58 (D): N 118.234 118.234 119.521 -1.287 RESID 58 (D): HA 4.412 4.412 4.282 0.130 RESID 58 (D): CA 54.174 54.174 57.483 -3.309 RESID 58 (D): CB 36.195 36.195 40.155 -3.960 RESID 58 (D): H 8.458 8.458 8.494 -0.036 RESID 59 (K): N 119.380 119.380 120.493 -1.113 RESID 59 (K): HA 4.250 4.250 3.858 0.392 RESID 59 (K): CA 54.931 54.931 59.579 -4.648 RESID 59 (K): CB 30.061 30.061 32.612 -2.551 RESID 59 (K): H 7.928 7.928 8.245 -0.317 RESID 60 (A): N 123.604 123.604 121.252 2.352 RESID 60 (A): HA 3.985 3.985 3.996 -0.011 RESID 60 (A): CA 52.813 52.813 55.243 -2.430 RESID 60 (A): CB 15.797 15.797 18.181 -2.384 RESID 60 (A): H 8.699 8.699 8.397 0.302 RESID 61 (K): N 115.317 115.317 118.556 -3.239 RESID 61 (K): HA 4.018 4.018 4.038 -0.020 RESID 61 (K): CA 56.785 56.785 58.758 -1.973 RESID 61 (K): CB 30.507 30.507 32.340 -1.833 RESID 61 (K): H 8.361 8.361 8.332 0.029 RESID 62 (T): N 107.298 107.298 113.481 -6.183 RESID 62 (T): HA 4.368 4.368 4.241 0.127 RESID 62 (T): CA 60.427 60.427 65.027 -4.600 RESID 62 (T): CB 67.179 67.179 69.068 -1.889 RESID 62 (T): H 7.510 7.510 8.080 -0.570 RESID 63 (T): N 115.701 115.701 115.603 0.098 RESID 63 (T): HA 4.328 4.328 4.252 0.076 RESID 63 (T): CA 61.695 61.695 64.541 -2.846 RESID 63 (T): CB 67.641 67.641 69.530 -1.889 RESID 63 (T): H 7.651 7.651 7.746 -0.095 N HA C CA CB H RESID 3 (A): 2.618 0.073 ----- -2.765 -2.898 0.423 RESID 4 (C): 0.390 0.256 ----- -4.271 11.397 -0.188 RESID 5 (T): 3.575 -0.251 ----- -1.859 -0.974 0.427 RESID 6 (P): ----- -0.106 ----- -2.928 -1.884 ----- RESID 7 (L): -0.791 -0.615 ----- -1.365 -3.134 -0.122 RESID 8 (L): -2.055 -0.064 ----- -0.759 -2.874 0.754 RESID 9 (H): 1.251 0.028 ----- -2.027 -6.791 0.219 RESID 10 (D): -2.440 0.142 ----- -2.986 -0.969 -0.304 RESID 11 (C): 1.025 0.350 ----- -4.250 14.074 -0.606 RESID 12 (S): -0.512 -0.311 ----- ----- -2.797 0.357 RESID 13 (H): 1.656 0.001 ----- ----- -4.702 0.607 RESID 14 (D): -1.697 -0.194 ----- -2.951 -6.875 -0.761 RESID 15 (R): 1.520 0.350 ----- -4.178 -0.308 0.392 RESID 16 (H): 1.351 0.331 ----- -3.428 -4.030 0.117 RESID 17 (S): -2.416 -0.050 ----- -3.208 -1.844 -0.618 RESID 18 (C): 1.944 0.612 ----- -5.318 9.408 0.749 RESID 19 (C): -4.051 0.069 ----- -6.844 11.494 0.644 RESID 20 (R): -5.630 0.044 ----- -3.688 -1.472 -0.293 RESID 21 (G): 2.121 ----- ----- -2.763 ----- -0.056 RESID 22 (D): 1.882 -0.305 ----- -2.739 -4.917 -0.051 RESID 23 (M): -1.334 -0.063 ----- -3.388 -4.050 0.698 RESID 24 (F): 1.123 0.000 ----- 2.091 -2.837 0.264 RESID 25 (K): 3.779 -0.030 ----- -1.424 -2.106 0.870 RESID 26 (Y): -0.250 0.810 ----- -5.543 -4.283 0.206 RESID 27 (V): 1.657 -0.111 ----- -2.727 -1.900 -0.112 RESID 28 (C): -1.096 0.028 ----- -6.375 11.304 -0.046 RESID 29 (D): 2.578 0.231 ----- -3.818 -5.117 -0.016 RESID 30 (C): 4.222 1.050 ----- -5.381 13.383 0.312 RESID 31 (F): 1.327 0.256 ----- ----- -4.742 0.589 RESID 32 (Y): 0.492 0.021 ----- -1.934 -2.626 -0.093 RESID 33 (P): ----- 0.172 ----- -2.669 -0.658 ----- RESID 34 (E): -0.095 0.392 ----- -3.488 -2.732 -0.079 RESID 35 (G): 5.273 ----- ----- -2.783 ----- 0.711 RESID 36 (E): -1.547 -0.012 ----- -4.261 -3.618 -0.292 RESID 37 (D): 0.162 -0.082 ----- -3.000 -4.356 0.064 RESID 38 (K): 0.394 -0.058 ----- -3.764 -3.933 0.075 RESID 39 (T): 0.659 -0.240 ----- -2.623 -2.720 0.089 RESID 40 (E): -0.826 -0.641 ----- -2.407 -4.055 -0.054 RESID 41 (V): -0.533 -0.110 ----- -3.581 -1.389 -0.026 RESID 42 (C): -4.272 0.548 ----- -5.460 15.567 -0.224 RESID 43 (S): 2.957 -0.127 ----- -2.494 -1.609 -0.009 RESID 44 (C): -1.400 0.819 ----- -6.985 10.516 -0.877 RESID 45 (Q): 0.116 -0.034 ----- ----- -7.453 0.692 RESID 46 (Q): 1.907 0.287 ----- ----- -3.175 0.077 RESID 47 (P): ----- -0.061 ----- -1.911 -3.338 ----- RESID 48 (K): 3.415 0.053 ----- -3.332 -1.339 0.154 RESID 49 (S): -1.538 -0.295 ----- -6.494 -1.380 0.251 RESID 50 (H): -1.446 0.008 ----- ----- -3.425 -0.814 RESID 51 (K): 0.016 0.070 ----- -3.198 -2.077 -0.360 RESID 52 (I): -0.552 0.131 ----- -3.299 -2.713 0.233 RESID 53 (A): -1.102 0.083 ----- -2.443 -1.056 -0.194 RESID 54 (E): -3.090 0.007 ----- ----- -1.993 0.057 RESID 55 (K): -0.532 0.180 ----- -2.990 ----- -0.257 RESID 56 (I): -0.708 -0.117 ----- -1.070 -1.608 -0.056 RESID 57 (I): -1.013 0.141 ----- -3.376 -2.371 -0.072 RESID 58 (D): -1.287 0.130 ----- -3.309 -3.960 -0.036 RESID 59 (K): -1.113 0.392 ----- -4.648 -2.551 -0.317 RESID 60 (A): 2.352 -0.011 ----- -2.430 -2.384 0.302 RESID 61 (K): -3.239 -0.020 ----- -1.973 -1.833 0.029 RESID 62 (T): -6.183 0.127 ----- -4.600 -1.889 -0.570 RESID 63 (T): 0.098 0.076 ----- -2.846 -1.889 -0.095 DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 59 Average Difference: -0.002 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 64 Average Difference: -0.063 +/- 0.305 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: 3.658 ppm Count: 55 Average Difference: 3.305 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 5.468 ppm Count: 59 Average Difference: 0.871 +/- 5.444 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 59 Average Difference: -0.046 +/- 0.402 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 122.138 -1.027 RESID 2 (K): HA 4.325 4.325 4.650 -0.325 RESID 2 (K): CA 53.663 53.663 56.411 -2.748 RESID 2 (K): CB 30.415 30.415 32.301 -1.886 RESID 2 (K): H 8.492 8.492 8.370 0.122 RESID 3 (A): N 126.440 126.440 125.646 0.794 RESID 3 (A): HA 4.425 4.425 4.524 -0.099 RESID 3 (A): CA 49.447 49.447 51.708 -2.261 RESID 3 (A): CB 16.905 16.905 20.116 -3.211 RESID 3 (A): H 8.357 8.357 8.379 -0.022 RESID 4 (C): N 116.834 116.834 119.127 -2.293 RESID 4 (C): HA 4.903 4.903 4.658 0.245 RESID 4 (C): CA 51.793 51.793 58.625 -6.832 RESID 4 (C): CB 41.294 41.294 29.182 12.112 RESID 4 (C): H 8.145 8.145 8.427 -0.282 RESID 5 (T): N 121.220 121.220 120.047 1.173 RESID 5 (T): HA 4.481 4.481 4.646 -0.165 RESID 5 (T): CA 58.256 58.256 60.511 -2.255 RESID 5 (T): CB 67.043 67.043 69.303 -2.260 RESID 5 (T): H 9.070 9.070 8.676 0.394 RESID 6 (P): HA 4.252 4.252 4.434 -0.182 RESID 6 (P): CA 59.239 59.239 62.312 -3.073 RESID 6 (P): CB 30.529 30.529 32.307 -1.778 RESID 7 (L): N 119.270 119.270 120.010 -0.740 RESID 7 (L): HA 3.256 3.256 3.918 -0.662 RESID 7 (L): CA 54.060 54.060 55.836 -1.776 RESID 7 (L): CB 39.206 39.206 42.329 -3.123 RESID 7 (L): H 7.797 7.797 7.724 0.073 RESID 8 (L): N 119.586 119.586 123.731 -4.145 RESID 8 (L): HA 3.822 3.822 4.029 -0.207 RESID 8 (L): CA 54.923 54.923 55.658 -0.736 RESID 8 (L): CB 36.602 36.602 39.801 -3.200 RESID 8 (L): H 9.465 9.465 8.375 1.090 RESID 9 (H): N 117.507 117.507 115.937 1.570 RESID 9 (H): HA 4.746 4.746 4.771 -0.025 RESID 9 (H): CA 52.427 52.427 54.545 -2.118 RESID 9 (H): CB 27.108 27.108 33.847 -6.739 RESID 9 (H): H 8.159 8.159 7.611 0.548 RESID 10 (D): N 119.492 119.492 120.645 -1.153 RESID 10 (D): HA 4.883 4.883 4.692 0.191 RESID 10 (D): CA 52.338 52.338 55.307 -2.969 RESID 10 (D): CB 39.470 39.470 40.982 -1.512 RESID 10 (D): H 8.341 8.341 8.634 -0.293 RESID 11 (C): N 121.767 121.767 120.915 0.852 RESID 11 (C): HA 5.129 5.129 4.768 0.361 RESID 11 (C): CA 52.756 52.756 56.873 -4.117 RESID 11 (C): CB 42.236 42.236 28.033 14.203 RESID 11 (C): H 8.017 8.017 8.626 -0.609 RESID 12 (S): N 118.618 118.618 118.856 -0.238 RESID 12 (S): HA 3.759 3.759 4.143 -0.384 RESID 12 (S): CB 59.972 59.972 62.943 -2.971 RESID 12 (S): H 8.844 8.844 8.464 0.380 RESID 13 (H): N 117.166 117.166 116.050 1.116 RESID 13 (H): HA 4.622 4.622 4.560 0.062 RESID 13 (H): CB 25.453 25.453 30.416 -4.963 RESID 13 (H): H 8.547 8.547 8.174 0.373 RESID 14 (D): N 117.382 117.382 118.245 -0.863 RESID 14 (D): HA 4.691 4.691 4.879 -0.188 RESID 14 (D): CA 51.192 51.192 54.544 -3.352 RESID 14 (D): CB 36.424 36.424 42.774 -6.350 RESID 14 (D): H 7.224 7.224 7.887 -0.663 RESID 15 (R): N 124.498 124.498 123.242 1.256 RESID 15 (R): HA 4.717 4.717 4.258 0.459 RESID 15 (R): CA 53.533 53.533 57.741 -4.208 RESID 15 (R): CB 30.392 30.392 30.582 -0.190 RESID 15 (R): H 9.004 9.004 8.686 0.318 RESID 16 (H): N 116.269 116.269 114.689 1.580 RESID 16 (H): HA 5.068 5.068 4.772 0.296 RESID 16 (H): CA 52.475 52.475 55.590 -3.115 RESID 16 (H): CB 25.676 25.676 29.814 -4.138 RESID 16 (H): H 8.528 8.528 8.329 0.199 RESID 17 (S): N 112.719 112.719 115.286 -2.567 RESID 17 (S): HA 4.493 4.493 4.446 0.047 RESID 17 (S): CA 56.591 56.591 59.619 -3.028 RESID 17 (S): CB 62.736 62.736 64.465 -1.729 RESID 17 (S): H 7.503 7.503 7.768 -0.265 RESID 18 (C): N 122.070 122.070 120.342 1.728 RESID 18 (C): HA 5.074 5.074 4.569 0.505 RESID 18 (C): CA 54.574 54.574 59.074 -4.500 RESID 18 (C): CB 36.825 36.825 26.778 10.047 RESID 18 (C): H 8.651 8.651 8.019 0.632 RESID 19 (C): N 118.243 118.243 124.203 -5.960 RESID 19 (C): HA 4.520 4.520 4.460 0.060 RESID 19 (C): CA 52.548 52.548 58.737 -6.189 RESID 19 (C): CB 39.390 39.390 28.600 10.790 RESID 19 (C): H 8.936 8.936 8.476 0.460 RESID 20 (R): N 116.858 116.858 121.405 -4.547 RESID 20 (R): HA 4.099 4.099 4.225 -0.126 RESID 20 (R): CA 53.005 53.005 56.246 -3.241 RESID 20 (R): CB 29.629 29.629 31.405 -1.776 RESID 20 (R): H 8.136 8.136 8.527 -0.391 RESID 21 (G): N 110.611 110.611 110.056 0.555 RESID 21 (G): CA 41.796 41.796 43.615 -1.819 RESID 21 (G): H 7.569 7.569 7.656 -0.087 RESID 22 (D): N 121.161 121.161 119.693 1.468 RESID 22 (D): HA 4.335 4.335 4.569 -0.234 RESID 22 (D): CA 53.663 53.663 55.985 -2.322 RESID 22 (D): CB 36.384 36.384 41.163 -4.779 RESID 22 (D): H 8.674 8.674 8.752 -0.078 RESID 23 (M): N 114.811 114.811 117.121 -2.310 RESID 23 (M): HA 4.218 4.218 4.300 -0.082 RESID 23 (M): CA 53.190 53.190 56.710 -3.520 RESID 23 (M): CB 30.586 30.586 34.230 -3.643 RESID 23 (M): H 8.333 8.333 7.845 0.488 RESID 24 (F): N 116.019 116.019 113.536 2.483 RESID 24 (F): HA 4.827 4.827 4.849 -0.022 RESID 24 (F): CA 58.541 58.541 56.614 1.927 RESID 24 (F): CB 38.796 38.796 41.786 -2.990 RESID 24 (F): H 7.821 7.821 7.890 -0.069 RESID 25 (K): N 123.768 123.768 120.498 3.270 RESID 25 (K): HA 4.046 4.046 4.038 0.008 RESID 25 (K): CA 54.638 54.638 56.024 -1.386 RESID 25 (K): CB 31.077 31.077 33.501 -2.424 RESID 25 (K): H 9.119 9.119 8.279 0.840 RESID 26 (Y): N 123.059 123.059 122.911 0.148 RESID 26 (Y): HA 4.999 4.999 4.328 0.671 RESID 26 (Y): CA 53.820 53.820 58.352 -4.532 RESID 26 (Y): CB 34.741 34.741 38.788 -4.047 RESID 26 (Y): H 7.884 7.884 7.439 0.445 RESID 27 (V): N 116.468 116.468 117.090 -0.622 RESID 27 (V): HA 4.371 4.371 4.463 -0.092 RESID 27 (V): CA 57.515 57.515 59.845 -2.330 RESID 27 (V): CB 31.945 31.945 35.393 -3.448 RESID 27 (V): H 9.012 9.012 9.038 -0.026 RESID 28 (C): N 124.932 124.932 127.316 -2.384 RESID 28 (C): HA 4.754 4.754 4.650 0.104 RESID 28 (C): CA 52.200 52.200 58.136 -5.936 RESID 28 (C): CB 37.787 37.787 25.669 12.118 RESID 28 (C): H 8.874 8.874 8.938 -0.064 RESID 29 (D): N 131.592 131.592 129.174 2.418 RESID 29 (D): HA 4.945 4.945 4.845 0.100 RESID 29 (D): CA 50.056 50.056 53.525 -3.469 RESID 29 (D): CB 38.469 38.469 43.906 -5.437 RESID 29 (D): H 8.603 8.603 8.729 -0.126 RESID 30 (C): N 122.694 122.694 118.973 3.721 RESID 30 (C): HA 5.803 5.803 4.862 0.941 RESID 30 (C): CA 52.389 52.389 58.076 -5.687 RESID 30 (C): CB 43.933 43.933 29.889 14.044 RESID 30 (C): H 8.480 8.480 8.380 0.100 RESID 31 (F): N 121.135 121.135 120.977 0.158 RESID 31 (F): HA 4.787 4.787 4.650 0.137 RESID 31 (F): CB 38.328 38.328 43.356 -5.028 RESID 31 (F): H 9.062 9.062 8.728 0.334 RESID 32 (Y): N 120.021 120.021 116.647 3.374 RESID 32 (Y): HA 4.990 4.990 5.343 -0.353 RESID 32 (Y): CA 52.739 52.739 54.647 -1.908 RESID 32 (Y): CB 35.482 35.482 39.752 -4.270 RESID 32 (Y): H 8.614 8.614 8.570 0.044 RESID 33 (P): HA 4.500 4.500 4.381 0.119 RESID 33 (P): CA 60.489 60.489 63.403 -2.914 RESID 33 (P): CB 29.653 29.653 30.237 -0.584 RESID 34 (E): N 119.222 119.222 118.021 1.201 RESID 34 (E): HA 4.345 4.345 3.988 0.357 RESID 34 (E): CA 53.697 53.697 57.548 -3.851 RESID 34 (E): CB 26.059 26.059 28.875 -2.816 RESID 34 (E): H 8.516 8.516 8.609 -0.093 RESID 35 (G): N 109.836 109.836 104.908 4.928 RESID 35 (G): CA 42.419 42.419 44.956 -2.537 RESID 35 (G): H 8.209 8.209 7.633 0.576 RESID 36 (E): N 119.666 119.666 121.243 -1.577 RESID 36 (E): HA 4.225 4.225 3.644 0.581 RESID 36 (E): CA 53.566 53.566 56.891 -3.325 RESID 36 (E): CB 26.170 26.170 29.217 -3.047 RESID 36 (E): H 8.190 8.190 8.589 -0.399 RESID 37 (D): N 117.788 117.788 118.731 -0.943 RESID 37 (D): HA 4.530 4.530 4.591 -0.061 RESID 37 (D): CA 50.834 50.834 54.217 -3.382 RESID 37 (D): CB 36.123 36.123 40.682 -4.559 RESID 37 (D): H 8.305 8.305 8.252 0.053 RESID 38 (K): N 119.545 119.545 119.010 0.535 RESID 38 (K): HA 4.466 4.466 4.552 -0.086 RESID 38 (K): CA 53.348 53.348 57.166 -3.818 RESID 38 (K): CB 30.614 30.614 34.554 -3.940 RESID 38 (K): H 7.950 7.950 7.611 0.339 RESID 39 (T): N 115.195 115.195 114.466 0.729 RESID 39 (T): HA 4.323 4.323 4.740 -0.417 RESID 39 (T): CA 59.508 59.508 61.742 -2.234 RESID 39 (T): CB 67.653 67.653 71.556 -3.903 RESID 39 (T): H 7.888 7.888 7.948 -0.060 RESID 40 (E): N 124.664 124.664 125.055 -0.391 RESID 40 (E): HA 3.966 3.966 4.863 -0.897 RESID 40 (E): CA 53.029 53.029 55.423 -2.394 RESID 40 (E): CB 26.467 26.467 30.274 -3.807 RESID 40 (E): H 8.345 8.345 8.611 -0.266 RESID 41 (V): N 124.551 124.551 125.792 -1.241 RESID 41 (V): HA 4.101 4.101 4.448 -0.347 RESID 41 (V): CA 58.395 58.395 60.981 -2.586 RESID 41 (V): CB 30.895 30.895 33.213 -2.318 RESID 41 (V): H 8.377 8.377 8.635 -0.258 RESID 42 (C): N 122.732 122.732 126.569 -3.837 RESID 42 (C): HA 5.755 5.755 5.387 0.368 RESID 42 (C): CA 51.844 51.844 57.541 -5.697 RESID 42 (C): CB 46.480 46.480 30.576 15.903 RESID 42 (C): H 8.712 8.712 8.991 -0.279 RESID 43 (S): N 117.527 117.527 115.331 2.196 RESID 43 (S): HA 5.220 5.220 5.199 0.021 RESID 43 (S): CA 54.110 54.110 56.570 -2.460 RESID 43 (S): CB 64.091 64.091 65.970 -1.879 RESID 43 (S): H 8.828 8.828 8.941 -0.113 RESID 44 (C): N 120.721 120.721 122.739 -2.018 RESID 44 (C): HA 5.213 5.213 4.449 0.764 RESID 44 (C): CA 53.028 53.028 60.160 -7.132 RESID 44 (C): CB 36.825 36.825 26.027 10.798 RESID 44 (C): H 7.936 7.936 8.829 -0.893 RESID 45 (Q): N 124.614 124.614 125.244 -0.630 RESID 45 (Q): HA 4.644 4.644 4.658 -0.014 RESID 45 (Q): CB 26.433 26.433 33.795 -7.362 RESID 45 (Q): H 9.892 9.892 9.235 0.657 RESID 46 (Q): N 120.933 120.933 120.484 0.449 RESID 46 (Q): HA 5.026 5.026 4.641 0.385 RESID 46 (Q): CB 25.665 25.665 29.786 -4.121 RESID 46 (Q): H 8.849 8.849 8.540 0.308 RESID 47 (P): HA 4.520 4.520 4.528 -0.008 RESID 47 (P): CA 60.407 60.407 62.270 -1.863 RESID 47 (P): CB 29.749 29.749 32.932 -3.183 RESID 48 (K): N 124.003 124.003 120.422 3.581 RESID 48 (K): HA 4.053 4.053 3.934 0.119 RESID 48 (K): CA 56.584 56.584 60.290 -3.706 RESID 48 (K): CB 30.564 30.564 32.174 -1.610 RESID 48 (K): H 8.931 8.931 8.696 0.235 RESID 49 (S): N 113.527 113.527 113.470 0.057 RESID 49 (S): HA 3.995 3.995 4.107 -0.112 RESID 49 (S): CA 55.458 55.458 61.382 -5.924 RESID 49 (S): CB 61.270 61.270 62.306 -1.036 RESID 49 (S): H 8.702 8.702 8.084 0.618 RESID 50 (H): N 119.669 119.669 122.264 -2.595 RESID 50 (H): HA 4.327 4.327 4.331 -0.004 RESID 50 (H): CB 26.455 26.455 29.758 -3.303 RESID 50 (H): H 7.664 7.664 8.324 -0.660 RESID 51 (K): N 120.030 120.030 120.096 -0.066 RESID 51 (K): HA 4.093 4.093 4.056 0.037 RESID 51 (K): CA 56.752 56.752 59.897 -3.145 RESID 51 (K): CB 30.381 30.381 32.584 -2.203 RESID 51 (K): H 7.825 7.825 8.146 -0.321 RESID 52 (I): N 118.914 118.914 119.824 -0.910 RESID 52 (I): HA 3.721 3.721 3.586 0.136 RESID 52 (I): CA 61.825 61.825 65.111 -3.286 RESID 52 (I): CB 35.006 35.006 37.709 -2.703 RESID 52 (I): H 8.223 8.223 7.969 0.254 RESID 53 (A): N 120.985 120.985 121.749 -0.764 RESID 53 (A): HA 3.956 3.956 3.867 0.089 RESID 53 (A): CA 53.143 53.143 55.553 -2.410 RESID 53 (A): CB 16.746 16.746 17.725 -0.979 RESID 53 (A): H 8.066 8.066 8.416 -0.350 RESID 54 (E): N 115.137 115.137 117.973 -2.836 RESID 54 (E): HA 3.933 3.933 3.953 -0.020 RESID 54 (E): CB 26.848 26.848 29.344 -2.496 RESID 54 (E): H 8.160 8.160 8.126 0.034 RESID 55 (K): N 118.610 118.610 119.874 -1.264 RESID 55 (K): HA 4.156 4.156 4.079 0.077 RESID 55 (K): CA 56.427 56.427 59.237 -2.810 RESID 55 (K): H 7.732 7.732 7.980 -0.248 RESID 56 (I): N 119.173 119.173 120.744 -1.571 RESID 56 (I): HA 3.627 3.627 3.723 -0.096 RESID 56 (I): CA 62.898 62.898 64.520 -1.622 RESID 56 (I): CB 35.143 35.143 36.916 -1.772 RESID 56 (I): H 8.022 8.022 8.163 -0.141 RESID 57 (I): N 120.239 120.239 119.956 0.283 RESID 57 (I): HA 3.588 3.588 3.593 -0.005 RESID 57 (I): CA 62.898 62.898 64.149 -1.251 RESID 57 (I): CB 35.037 35.037 35.939 -0.902 RESID 57 (I): H 8.370 8.370 8.304 0.066 RESID 58 (D): N 118.234 118.234 121.085 -2.851 RESID 58 (D): HA 4.412 4.412 4.329 0.083 RESID 58 (D): CA 54.174 54.174 57.542 -3.368 RESID 58 (D): CB 36.195 36.195 40.237 -4.042 RESID 58 (D): H 8.458 8.458 8.345 0.113 RESID 59 (K): N 119.380 119.380 119.901 -0.521 RESID 59 (K): HA 4.250 4.250 3.923 0.327 RESID 59 (K): CA 54.931 54.931 59.051 -4.120 RESID 59 (K): CB 30.061 30.061 32.520 -2.459 RESID 59 (K): H 7.928 7.928 8.044 -0.116 RESID 60 (A): N 123.604 123.604 121.961 1.643 RESID 60 (A): HA 3.985 3.985 4.076 -0.091 RESID 60 (A): CA 52.813 52.813 55.383 -2.570 RESID 60 (A): CB 15.797 15.797 18.366 -2.569 RESID 60 (A): H 8.699 8.699 8.240 0.459 RESID 61 (K): N 115.317 115.317 116.957 -1.640 RESID 61 (K): HA 4.018 4.018 4.375 -0.357 RESID 61 (K): CA 56.785 56.785 58.501 -1.716 RESID 61 (K): CB 30.507 30.507 31.992 -1.485 RESID 61 (K): H 8.361 8.361 8.299 0.062 RESID 62 (T): N 107.298 107.298 113.317 -6.019 RESID 62 (T): HA 4.368 4.368 4.275 0.093 RESID 62 (T): CA 60.427 60.427 64.506 -4.079 RESID 62 (T): CB 67.179 67.179 68.982 -1.803 RESID 62 (T): H 7.510 7.510 8.122 -0.612 RESID 63 (T): N 115.701 115.701 115.007 0.694 RESID 63 (T): HA 4.328 4.328 4.309 0.019 RESID 63 (T): CA 61.695 61.695 64.880 -3.185 RESID 63 (T): CB 67.641 67.641 70.419 -2.779 RESID 63 (T): H 7.651 7.651 7.536 0.115 N HA C CA CB H RESID 3 (A): 0.794 -0.099 ----- -2.261 -3.211 -0.022 RESID 4 (C): -2.293 0.245 ----- -6.832 12.112 -0.282 RESID 5 (T): 1.173 -0.165 ----- -2.255 -2.260 0.394 RESID 6 (P): ----- -0.182 ----- -3.073 -1.778 ----- RESID 7 (L): -0.740 -0.662 ----- -1.776 -3.123 0.073 RESID 8 (L): -4.145 -0.207 ----- -0.736 -3.200 1.090 RESID 9 (H): 1.570 -0.025 ----- -2.118 -6.739 0.548 RESID 10 (D): -1.153 0.191 ----- -2.969 -1.512 -0.293 RESID 11 (C): 0.852 0.361 ----- -4.117 14.203 -0.609 RESID 12 (S): -0.238 -0.384 ----- ----- -2.971 0.380 RESID 13 (H): 1.116 0.062 ----- ----- -4.963 0.373 RESID 14 (D): -0.863 -0.188 ----- -3.352 -6.350 -0.663 RESID 15 (R): 1.256 0.459 ----- -4.208 -0.190 0.318 RESID 16 (H): 1.580 0.296 ----- -3.115 -4.138 0.199 RESID 17 (S): -2.567 0.047 ----- -3.028 -1.729 -0.265 RESID 18 (C): 1.728 0.505 ----- -4.500 10.047 0.632 RESID 19 (C): -5.960 0.060 ----- -6.189 10.790 0.460 RESID 20 (R): -4.547 -0.126 ----- -3.241 -1.776 -0.391 RESID 21 (G): 0.555 ----- ----- -1.819 ----- -0.087 RESID 22 (D): 1.468 -0.234 ----- -2.322 -4.779 -0.078 RESID 23 (M): -2.310 -0.082 ----- -3.520 -3.643 0.488 RESID 24 (F): 2.483 -0.022 ----- 1.927 -2.990 -0.069 RESID 25 (K): 3.270 0.008 ----- -1.386 -2.424 0.840 RESID 26 (Y): 0.148 0.671 ----- -4.532 -4.047 0.445 RESID 27 (V): -0.622 -0.092 ----- -2.330 -3.448 -0.026 RESID 28 (C): -2.384 0.104 ----- -5.936 12.118 -0.064 RESID 29 (D): 2.418 0.100 ----- -3.469 -5.437 -0.126 RESID 30 (C): 3.721 0.941 ----- -5.687 14.044 0.100 RESID 31 (F): 0.158 0.137 ----- ----- -5.028 0.334 RESID 32 (Y): 3.374 -0.353 ----- -1.908 -4.270 0.044 RESID 33 (P): ----- 0.119 ----- -2.914 -0.584 ----- RESID 34 (E): 1.201 0.357 ----- -3.851 -2.816 -0.093 RESID 35 (G): 4.928 ----- ----- -2.537 ----- 0.576 RESID 36 (E): -1.577 0.581 ----- -3.325 -3.047 -0.399 RESID 37 (D): -0.943 -0.061 ----- -3.382 -4.559 0.053 RESID 38 (K): 0.535 -0.086 ----- -3.818 -3.940 0.339 RESID 39 (T): 0.729 -0.417 ----- -2.234 -3.903 -0.060 RESID 40 (E): -0.391 -0.897 ----- -2.394 -3.807 -0.266 RESID 41 (V): -1.241 -0.347 ----- -2.586 -2.318 -0.258 RESID 42 (C): -3.837 0.368 ----- -5.697 15.903 -0.279 RESID 43 (S): 2.196 0.021 ----- -2.460 -1.879 -0.113 RESID 44 (C): -2.018 0.764 ----- -7.132 10.798 -0.893 RESID 45 (Q): -0.630 -0.014 ----- ----- -7.362 0.657 RESID 46 (Q): 0.449 0.385 ----- ----- -4.121 0.308 RESID 47 (P): ----- -0.008 ----- -1.863 -3.183 ----- RESID 48 (K): 3.581 0.119 ----- -3.706 -1.610 0.235 RESID 49 (S): 0.057 -0.112 ----- -5.924 -1.036 0.618 RESID 50 (H): -2.595 -0.004 ----- ----- -3.303 -0.660 RESID 51 (K): -0.066 0.037 ----- -3.145 -2.203 -0.321 RESID 52 (I): -0.910 0.136 ----- -3.286 -2.703 0.254 RESID 53 (A): -0.764 0.089 ----- -2.410 -0.979 -0.350 RESID 54 (E): -2.836 -0.020 ----- ----- -2.496 0.034 RESID 55 (K): -1.264 0.077 ----- -2.810 ----- -0.248 RESID 56 (I): -1.571 -0.096 ----- -1.622 -1.772 -0.141 RESID 57 (I): 0.283 -0.005 ----- -1.251 -0.902 0.066 RESID 58 (D): -2.851 0.083 ----- -3.368 -4.042 0.113 RESID 59 (K): -0.521 0.327 ----- -4.120 -2.459 -0.116 RESID 60 (A): 1.643 -0.091 ----- -2.570 -2.569 0.459 RESID 61 (K): -1.640 -0.357 ----- -1.716 -1.485 0.062 RESID 62 (T): -6.019 0.093 ----- -4.079 -1.803 -0.612 RESID 63 (T): 0.694 0.019 ----- -3.185 -2.779 0.115 DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 59 Average Difference: 0.281 +/- 2.271 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 64 Average Difference: -0.033 +/- 0.317 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: 3.541 ppm Count: 55 Average Difference: 3.180 +/- 1.573 ppm DATA CS_STAT_INFO CB RMS: 5.633 ppm Count: 59 Average Difference: 0.941 +/- 5.602 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 59 Average Difference: -0.050 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 120.463 0.648 RESID 2 (K): HA 4.325 4.325 4.209 0.116 RESID 2 (K): CA 53.663 53.663 56.515 -2.852 RESID 2 (K): CB 30.415 30.415 32.559 -2.144 RESID 2 (K): H 8.492 8.492 8.424 0.068 RESID 3 (A): N 126.440 126.440 122.931 3.509 RESID 3 (A): HA 4.425 4.425 4.439 -0.014 RESID 3 (A): CA 49.447 49.447 52.542 -3.095 RESID 3 (A): CB 16.905 16.905 19.718 -2.812 RESID 3 (A): H 8.357 8.357 8.228 0.129 RESID 4 (C): N 116.834 116.834 118.737 -1.903 RESID 4 (C): HA 4.903 4.903 4.614 0.289 RESID 4 (C): CA 51.793 51.793 58.602 -6.809 RESID 4 (C): CB 41.294 41.294 30.642 10.652 RESID 4 (C): H 8.145 8.145 8.381 -0.236 RESID 5 (T): N 121.220 121.220 120.109 1.111 RESID 5 (T): HA 4.481 4.481 4.556 -0.075 RESID 5 (T): CA 58.256 58.256 60.755 -2.499 RESID 5 (T): CB 67.043 67.043 69.124 -2.080 RESID 5 (T): H 9.070 9.070 8.610 0.460 RESID 6 (P): HA 4.252 4.252 4.340 -0.088 RESID 6 (P): CA 59.239 59.239 62.362 -3.123 RESID 6 (P): CB 30.529 30.529 32.228 -1.699 RESID 7 (L): N 119.270 119.270 119.608 -0.338 RESID 7 (L): HA 3.256 3.256 3.902 -0.646 RESID 7 (L): CA 54.060 54.060 55.930 -1.870 RESID 7 (L): CB 39.206 39.206 42.242 -3.036 RESID 7 (L): H 7.797 7.797 7.489 0.308 RESID 8 (L): N 119.586 119.586 122.303 -2.717 RESID 8 (L): HA 3.822 3.822 4.033 -0.211 RESID 8 (L): CA 54.923 54.923 55.549 -0.626 RESID 8 (L): CB 36.602 36.602 39.291 -2.689 RESID 8 (L): H 9.465 9.465 8.477 0.988 RESID 9 (H): N 117.507 117.507 115.784 1.723 RESID 9 (H): HA 4.746 4.746 4.739 0.007 RESID 9 (H): CA 52.427 52.427 54.536 -2.110 RESID 9 (H): CB 27.108 27.108 33.778 -6.670 RESID 9 (H): H 8.159 8.159 7.640 0.519 RESID 10 (D): N 119.492 119.492 120.978 -1.486 RESID 10 (D): HA 4.883 4.883 4.703 0.180 RESID 10 (D): CA 52.338 52.338 55.473 -3.135 RESID 10 (D): CB 39.470 39.470 41.115 -1.645 RESID 10 (D): H 8.341 8.341 8.652 -0.311 RESID 11 (C): N 121.767 121.767 119.972 1.795 RESID 11 (C): HA 5.129 5.129 4.883 0.246 RESID 11 (C): CA 52.756 52.756 56.552 -3.796 RESID 11 (C): CB 42.236 42.236 29.025 13.211 RESID 11 (C): H 8.017 8.017 8.358 -0.341 RESID 12 (S): N 118.618 118.618 117.838 0.780 RESID 12 (S): HA 3.759 3.759 4.132 -0.373 RESID 12 (S): CB 59.972 59.972 63.180 -3.208 RESID 12 (S): H 8.844 8.844 8.374 0.470 RESID 13 (H): N 117.166 117.166 116.026 1.140 RESID 13 (H): HA 4.622 4.622 4.667 -0.045 RESID 13 (H): CB 25.453 25.453 30.062 -4.609 RESID 13 (H): H 8.547 8.547 7.997 0.550 RESID 14 (D): N 117.382 117.382 118.825 -1.443 RESID 14 (D): HA 4.691 4.691 4.904 -0.213 RESID 14 (D): CA 51.192 51.192 54.407 -3.215 RESID 14 (D): CB 36.424 36.424 43.134 -6.710 RESID 14 (D): H 7.224 7.224 7.810 -0.586 RESID 15 (R): N 124.498 124.498 122.557 1.941 RESID 15 (R): HA 4.717 4.717 4.262 0.455 RESID 15 (R): CA 53.533 53.533 57.527 -3.994 RESID 15 (R): CB 30.392 30.392 30.718 -0.326 RESID 15 (R): H 9.004 9.004 8.580 0.424 RESID 16 (H): N 116.269 116.269 114.795 1.474 RESID 16 (H): HA 5.068 5.068 4.801 0.267 RESID 16 (H): CA 52.475 52.475 55.826 -3.351 RESID 16 (H): CB 25.676 25.676 29.459 -3.783 RESID 16 (H): H 8.528 8.528 8.432 0.096 RESID 17 (S): N 112.719 112.719 115.440 -2.721 RESID 17 (S): HA 4.493 4.493 4.466 0.027 RESID 17 (S): CA 56.591 56.591 59.498 -2.907 RESID 17 (S): CB 62.736 62.736 64.875 -2.139 RESID 17 (S): H 7.503 7.503 7.899 -0.396 RESID 18 (C): N 122.070 122.070 120.473 1.597 RESID 18 (C): HA 5.074 5.074 4.554 0.520 RESID 18 (C): CA 54.574 54.574 58.999 -4.426 RESID 18 (C): CB 36.825 36.825 26.468 10.357 RESID 18 (C): H 8.651 8.651 8.115 0.536 RESID 19 (C): N 118.243 118.243 124.455 -6.212 RESID 19 (C): HA 4.520 4.520 4.527 -0.007 RESID 19 (C): CA 52.548 52.548 58.817 -6.269 RESID 19 (C): CB 39.390 39.390 28.852 10.538 RESID 19 (C): H 8.936 8.936 8.468 0.468 RESID 20 (R): N 116.858 116.858 121.458 -4.600 RESID 20 (R): HA 4.099 4.099 4.246 -0.147 RESID 20 (R): CA 53.005 53.005 56.534 -3.529 RESID 20 (R): CB 29.629 29.629 31.257 -1.628 RESID 20 (R): H 8.136 8.136 8.585 -0.449 RESID 21 (G): N 110.611 110.611 109.837 0.774 RESID 21 (G): CA 41.796 41.796 43.569 -1.773 RESID 21 (G): H 7.569 7.569 7.908 -0.339 RESID 22 (D): N 121.161 121.161 120.003 1.158 RESID 22 (D): HA 4.335 4.335 4.637 -0.302 RESID 22 (D): CA 53.663 53.663 56.330 -2.667 RESID 22 (D): CB 36.384 36.384 41.139 -4.755 RESID 22 (D): H 8.674 8.674 8.737 -0.063 RESID 23 (M): N 114.811 114.811 117.497 -2.686 RESID 23 (M): HA 4.218 4.218 4.224 -0.006 RESID 23 (M): CA 53.190 53.190 56.337 -3.147 RESID 23 (M): CB 30.586 30.586 33.943 -3.357 RESID 23 (M): H 8.333 8.333 7.955 0.378 RESID 24 (F): N 116.019 116.019 116.634 -0.615 RESID 24 (F): HA 4.827 4.827 4.565 0.262 RESID 24 (F): CA 58.541 58.541 56.423 2.118 RESID 24 (F): CB 38.796 38.796 41.280 -2.484 RESID 24 (F): H 7.821 7.821 7.476 0.345 RESID 25 (K): N 123.768 123.768 120.575 3.193 RESID 25 (K): HA 4.046 4.046 4.144 -0.098 RESID 25 (K): CA 54.638 54.638 55.906 -1.268 RESID 25 (K): CB 31.077 31.077 33.836 -2.759 RESID 25 (K): H 9.119 9.119 8.340 0.779 RESID 26 (Y): N 123.059 123.059 122.634 0.425 RESID 26 (Y): HA 4.999 4.999 4.577 0.422 RESID 26 (Y): CA 53.820 53.820 58.602 -4.782 RESID 26 (Y): CB 34.741 34.741 39.667 -4.926 RESID 26 (Y): H 7.884 7.884 7.488 0.396 RESID 27 (V): N 116.468 116.468 117.719 -1.251 RESID 27 (V): HA 4.371 4.371 4.447 -0.076 RESID 27 (V): CA 57.515 57.515 59.303 -1.788 RESID 27 (V): CB 31.945 31.945 36.347 -4.402 RESID 27 (V): H 9.012 9.012 8.947 0.065 RESID 28 (C): N 124.932 124.932 122.460 2.472 RESID 28 (C): HA 4.754 4.754 4.649 0.105 RESID 28 (C): CA 52.200 52.200 57.928 -5.729 RESID 28 (C): CB 37.787 37.787 26.437 11.350 RESID 28 (C): H 8.874 8.874 8.774 0.100 RESID 29 (D): N 131.592 131.592 129.605 1.987 RESID 29 (D): HA 4.945 4.945 4.817 0.128 RESID 29 (D): CA 50.056 50.056 53.316 -3.260 RESID 29 (D): CB 38.469 38.469 42.567 -4.098 RESID 29 (D): H 8.603 8.603 8.780 -0.177 RESID 30 (C): N 122.694 122.694 122.689 0.005 RESID 30 (C): HA 5.803 5.803 4.878 0.925 RESID 30 (C): CA 52.389 52.389 58.610 -6.221 RESID 30 (C): CB 43.933 43.933 27.913 16.020 RESID 30 (C): H 8.480 8.480 8.552 -0.072 RESID 31 (F): N 121.135 121.135 122.507 -1.372 RESID 31 (F): HA 4.787 4.787 4.581 0.206 RESID 31 (F): CB 38.328 38.328 43.288 -4.960 RESID 31 (F): H 9.062 9.062 8.933 0.129 RESID 32 (Y): N 120.021 120.021 116.709 3.312 RESID 32 (Y): HA 4.990 4.990 5.360 -0.370 RESID 32 (Y): CA 52.739 52.739 54.690 -1.951 RESID 32 (Y): CB 35.482 35.482 39.761 -4.279 RESID 32 (Y): H 8.614 8.614 8.605 0.009 RESID 33 (P): HA 4.500 4.500 4.322 0.178 RESID 33 (P): CA 60.489 60.489 63.344 -2.855 RESID 33 (P): CB 29.653 29.653 30.303 -0.650 RESID 34 (E): N 119.222 119.222 120.168 -0.946 RESID 34 (E): HA 4.345 4.345 3.957 0.388 RESID 34 (E): CA 53.697 53.697 57.398 -3.701 RESID 34 (E): CB 26.059 26.059 29.156 -3.097 RESID 34 (E): H 8.516 8.516 8.697 -0.181 RESID 35 (G): N 109.836 109.836 104.990 4.846 RESID 35 (G): CA 42.419 42.419 44.983 -2.563 RESID 35 (G): H 8.209 8.209 7.570 0.639 RESID 36 (E): N 119.666 119.666 120.546 -0.880 RESID 36 (E): HA 4.225 4.225 3.530 0.695 RESID 36 (E): CA 53.566 53.566 56.968 -3.402 RESID 36 (E): CB 26.170 26.170 29.404 -3.234 RESID 36 (E): H 8.190 8.190 8.534 -0.344 RESID 37 (D): N 117.788 117.788 119.190 -1.402 RESID 37 (D): HA 4.530 4.530 4.618 -0.088 RESID 37 (D): CA 50.834 50.834 54.075 -3.240 RESID 37 (D): CB 36.123 36.123 40.586 -4.463 RESID 37 (D): H 8.305 8.305 8.233 0.072 RESID 38 (K): N 119.545 119.545 118.845 0.700 RESID 38 (K): HA 4.466 4.466 4.623 -0.157 RESID 38 (K): CA 53.348 53.348 56.826 -3.478 RESID 38 (K): CB 30.614 30.614 35.055 -4.441 RESID 38 (K): H 7.950 7.950 7.677 0.273 RESID 39 (T): N 115.195 115.195 114.757 0.438 RESID 39 (T): HA 4.323 4.323 4.725 -0.402 RESID 39 (T): CA 59.508 59.508 61.880 -2.372 RESID 39 (T): CB 67.653 67.653 71.567 -3.914 RESID 39 (T): H 7.888 7.888 8.049 -0.161 RESID 40 (E): N 124.664 124.664 125.533 -0.869 RESID 40 (E): HA 3.966 3.966 4.777 -0.811 RESID 40 (E): CA 53.029 53.029 55.372 -2.343 RESID 40 (E): CB 26.467 26.467 30.330 -3.863 RESID 40 (E): H 8.345 8.345 8.593 -0.248 RESID 41 (V): N 124.551 124.551 124.764 -0.213 RESID 41 (V): HA 4.101 4.101 4.404 -0.303 RESID 41 (V): CA 58.395 58.395 61.223 -2.828 RESID 41 (V): CB 30.895 30.895 33.540 -2.645 RESID 41 (V): H 8.377 8.377 8.693 -0.316 RESID 42 (C): N 122.732 122.732 126.709 -3.977 RESID 42 (C): HA 5.755 5.755 5.500 0.255 RESID 42 (C): CA 51.844 51.844 57.441 -5.598 RESID 42 (C): CB 46.480 46.480 30.433 16.047 RESID 42 (C): H 8.712 8.712 9.067 -0.355 RESID 43 (S): N 117.527 117.527 117.179 0.348 RESID 43 (S): HA 5.220 5.220 5.329 -0.109 RESID 43 (S): CA 54.110 54.110 56.152 -2.042 RESID 43 (S): CB 64.091 64.091 65.745 -1.654 RESID 43 (S): H 8.828 8.828 8.956 -0.128 RESID 44 (C): N 120.721 120.721 123.548 -2.827 RESID 44 (C): HA 5.213 5.213 4.867 0.346 RESID 44 (C): CA 53.028 53.028 59.900 -6.872 RESID 44 (C): CB 36.825 36.825 25.543 11.283 RESID 44 (C): H 7.936 7.936 8.668 -0.732 RESID 45 (Q): N 124.614 124.614 125.671 -1.057 RESID 45 (Q): HA 4.644 4.644 4.711 -0.067 RESID 45 (Q): CB 26.433 26.433 34.017 -7.584 RESID 45 (Q): H 9.892 9.892 9.187 0.705 RESID 46 (Q): N 120.933 120.933 120.730 0.203 RESID 46 (Q): HA 5.026 5.026 4.759 0.267 RESID 46 (Q): CB 25.665 25.665 29.107 -3.442 RESID 46 (Q): H 8.849 8.849 8.588 0.261 RESID 47 (P): HA 4.520 4.520 4.506 0.014 RESID 47 (P): CA 60.407 60.407 62.284 -1.877 RESID 47 (P): CB 29.749 29.749 32.709 -2.960 RESID 48 (K): N 124.003 124.003 122.507 1.496 RESID 48 (K): HA 4.053 4.053 3.848 0.205 RESID 48 (K): CA 56.584 56.584 60.417 -3.833 RESID 48 (K): CB 30.564 30.564 32.132 -1.568 RESID 48 (K): H 8.931 8.931 8.817 0.114 RESID 49 (S): N 113.527 113.527 113.929 -0.402 RESID 49 (S): HA 3.995 3.995 4.208 -0.213 RESID 49 (S): CA 55.458 55.458 61.476 -6.018 RESID 49 (S): CB 61.270 61.270 62.564 -1.294 RESID 49 (S): H 8.702 8.702 8.397 0.305 RESID 50 (H): N 119.669 119.669 120.723 -1.054 RESID 50 (H): HA 4.327 4.327 4.133 0.194 RESID 50 (H): CB 26.455 26.455 29.744 -3.288 RESID 50 (H): H 7.664 7.664 7.560 0.104 RESID 51 (K): N 120.030 120.030 119.667 0.363 RESID 51 (K): HA 4.093 4.093 4.007 0.086 RESID 51 (K): CA 56.752 56.752 58.740 -1.988 RESID 51 (K): CB 30.381 30.381 31.927 -1.546 RESID 51 (K): H 7.825 7.825 8.168 -0.343 RESID 52 (I): N 118.914 118.914 119.694 -0.780 RESID 52 (I): HA 3.721 3.721 3.621 0.100 RESID 52 (I): CA 61.825 61.825 65.143 -3.318 RESID 52 (I): CB 35.006 35.006 37.566 -2.560 RESID 52 (I): H 8.223 8.223 7.986 0.237 RESID 53 (A): N 120.985 120.985 122.089 -1.104 RESID 53 (A): HA 3.956 3.956 3.883 0.073 RESID 53 (A): CA 53.143 53.143 55.598 -2.455 RESID 53 (A): CB 16.746 16.746 17.839 -1.093 RESID 53 (A): H 8.066 8.066 8.159 -0.093 RESID 54 (E): N 115.137 115.137 118.014 -2.877 RESID 54 (E): HA 3.933 3.933 3.962 -0.029 RESID 54 (E): CB 26.848 26.848 28.718 -1.870 RESID 54 (E): H 8.160 8.160 8.052 0.108 RESID 55 (K): N 118.610 118.610 119.445 -0.835 RESID 55 (K): HA 4.156 4.156 4.009 0.147 RESID 55 (K): CA 56.427 56.427 59.100 -2.673 RESID 55 (K): H 7.732 7.732 8.002 -0.270 RESID 56 (I): N 119.173 119.173 120.689 -1.516 RESID 56 (I): HA 3.627 3.627 3.745 -0.118 RESID 56 (I): CA 62.898 62.898 64.056 -1.159 RESID 56 (I): CB 35.143 35.143 36.763 -1.620 RESID 56 (I): H 8.022 8.022 8.150 -0.128 RESID 57 (I): N 120.239 120.239 120.826 -0.587 RESID 57 (I): HA 3.588 3.588 3.575 0.013 RESID 57 (I): CA 62.898 62.898 64.500 -1.602 RESID 57 (I): CB 35.037 35.037 36.094 -1.057 RESID 57 (I): H 8.370 8.370 8.333 0.037 RESID 58 (D): N 118.234 118.234 119.990 -1.756 RESID 58 (D): HA 4.412 4.412 4.286 0.126 RESID 58 (D): CA 54.174 54.174 57.646 -3.472 RESID 58 (D): CB 36.195 36.195 40.050 -3.855 RESID 58 (D): H 8.458 8.458 8.536 -0.078 RESID 59 (K): N 119.380 119.380 120.060 -0.680 RESID 59 (K): HA 4.250 4.250 3.951 0.299 RESID 59 (K): CA 54.931 54.931 59.184 -4.253 RESID 59 (K): CB 30.061 30.061 32.482 -2.421 RESID 59 (K): H 7.928 7.928 8.049 -0.121 RESID 60 (A): N 123.604 123.604 122.038 1.566 RESID 60 (A): HA 3.985 3.985 4.078 -0.093 RESID 60 (A): CA 52.813 52.813 55.325 -2.512 RESID 60 (A): CB 15.797 15.797 18.340 -2.542 RESID 60 (A): H 8.699 8.699 8.228 0.471 RESID 61 (K): N 115.317 115.317 117.782 -2.465 RESID 61 (K): HA 4.018 4.018 4.419 -0.401 RESID 61 (K): CA 56.785 56.785 58.444 -1.659 RESID 61 (K): CB 30.507 30.507 32.487 -1.980 RESID 61 (K): H 8.361 8.361 8.206 0.155 RESID 62 (T): N 107.298 107.298 113.830 -6.532 RESID 62 (T): HA 4.368 4.368 4.177 0.191 RESID 62 (T): CA 60.427 60.427 65.165 -4.739 RESID 62 (T): CB 67.179 67.179 69.120 -1.941 RESID 62 (T): H 7.510 7.510 8.074 -0.564 RESID 63 (T): N 115.701 115.701 115.537 0.164 RESID 63 (T): HA 4.328 4.328 4.286 0.042 RESID 63 (T): CA 61.695 61.695 65.045 -3.350 RESID 63 (T): CB 67.641 67.641 69.885 -2.244 RESID 63 (T): H 7.651 7.651 7.693 -0.042 N HA C CA CB H RESID 3 (A): 3.509 -0.014 ----- -3.095 -2.812 0.129 RESID 4 (C): -1.903 0.289 ----- -6.809 10.652 -0.236 RESID 5 (T): 1.111 -0.075 ----- -2.499 -2.080 0.460 RESID 6 (P): ----- -0.088 ----- -3.123 -1.699 ----- RESID 7 (L): -0.338 -0.646 ----- -1.870 -3.036 0.308 RESID 8 (L): -2.717 -0.211 ----- -0.626 -2.689 0.988 RESID 9 (H): 1.723 0.007 ----- -2.110 -6.670 0.519 RESID 10 (D): -1.486 0.180 ----- -3.135 -1.645 -0.311 RESID 11 (C): 1.795 0.246 ----- -3.796 13.211 -0.341 RESID 12 (S): 0.780 -0.373 ----- ----- -3.208 0.470 RESID 13 (H): 1.140 -0.045 ----- ----- -4.609 0.550 RESID 14 (D): -1.443 -0.213 ----- -3.215 -6.710 -0.586 RESID 15 (R): 1.941 0.455 ----- -3.994 -0.326 0.424 RESID 16 (H): 1.474 0.267 ----- -3.351 -3.783 0.096 RESID 17 (S): -2.721 0.027 ----- -2.907 -2.139 -0.396 RESID 18 (C): 1.597 0.520 ----- -4.426 10.357 0.536 RESID 19 (C): -6.212 -0.007 ----- -6.269 10.538 0.468 RESID 20 (R): -4.600 -0.147 ----- -3.529 -1.628 -0.449 RESID 21 (G): 0.774 ----- ----- -1.773 ----- -0.339 RESID 22 (D): 1.158 -0.302 ----- -2.667 -4.755 -0.063 RESID 23 (M): -2.686 -0.006 ----- -3.147 -3.357 0.378 RESID 24 (F): -0.615 0.262 ----- 2.118 -2.484 0.345 RESID 25 (K): 3.193 -0.098 ----- -1.268 -2.759 0.779 RESID 26 (Y): 0.425 0.422 ----- -4.782 -4.926 0.396 RESID 27 (V): -1.251 -0.076 ----- -1.788 -4.402 0.065 RESID 28 (C): 2.472 0.105 ----- -5.729 11.350 0.100 RESID 29 (D): 1.987 0.128 ----- -3.260 -4.098 -0.177 RESID 30 (C): 0.005 0.925 ----- -6.221 16.020 -0.072 RESID 31 (F): -1.372 0.206 ----- ----- -4.960 0.129 RESID 32 (Y): 3.312 -0.370 ----- -1.951 -4.279 0.009 RESID 33 (P): ----- 0.178 ----- -2.855 -0.650 ----- RESID 34 (E): -0.946 0.388 ----- -3.701 -3.097 -0.181 RESID 35 (G): 4.846 ----- ----- -2.563 ----- 0.639 RESID 36 (E): -0.880 0.695 ----- -3.402 -3.234 -0.344 RESID 37 (D): -1.402 -0.088 ----- -3.240 -4.463 0.072 RESID 38 (K): 0.700 -0.157 ----- -3.478 -4.441 0.273 RESID 39 (T): 0.438 -0.402 ----- -2.372 -3.914 -0.161 RESID 40 (E): -0.869 -0.811 ----- -2.343 -3.863 -0.248 RESID 41 (V): -0.213 -0.303 ----- -2.828 -2.645 -0.316 RESID 42 (C): -3.977 0.255 ----- -5.598 16.047 -0.355 RESID 43 (S): 0.348 -0.109 ----- -2.042 -1.654 -0.128 RESID 44 (C): -2.827 0.346 ----- -6.872 11.283 -0.732 RESID 45 (Q): -1.057 -0.067 ----- ----- -7.584 0.705 RESID 46 (Q): 0.203 0.267 ----- ----- -3.442 0.261 RESID 47 (P): ----- 0.014 ----- -1.877 -2.960 ----- RESID 48 (K): 1.496 0.205 ----- -3.833 -1.568 0.114 RESID 49 (S): -0.402 -0.213 ----- -6.018 -1.294 0.305 RESID 50 (H): -1.054 0.194 ----- ----- -3.288 0.104 RESID 51 (K): 0.363 0.086 ----- -1.988 -1.546 -0.343 RESID 52 (I): -0.780 0.100 ----- -3.318 -2.560 0.237 RESID 53 (A): -1.104 0.073 ----- -2.455 -1.093 -0.093 RESID 54 (E): -2.877 -0.029 ----- ----- -1.870 0.108 RESID 55 (K): -0.835 0.147 ----- -2.673 ----- -0.270 RESID 56 (I): -1.516 -0.118 ----- -1.159 -1.620 -0.128 RESID 57 (I): -0.587 0.013 ----- -1.602 -1.057 0.037 RESID 58 (D): -1.756 0.126 ----- -3.472 -3.855 -0.078 RESID 59 (K): -0.680 0.299 ----- -4.253 -2.421 -0.121 RESID 60 (A): 1.566 -0.093 ----- -2.512 -2.542 0.471 RESID 61 (K): -2.465 -0.401 ----- -1.659 -1.980 0.155 RESID 62 (T): -6.532 0.191 ----- -4.739 -1.941 -0.564 RESID 63 (T): 0.164 0.042 ----- -3.350 -2.244 -0.042 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 59 Average Difference: 0.355 +/- 2.180 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 64 Average Difference: -0.033 +/- 0.299 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: 3.547 ppm Count: 55 Average Difference: 3.169 +/- 1.609 ppm DATA CS_STAT_INFO CB RMS: 5.614 ppm Count: 59 Average Difference: 0.925 +/- 5.585 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 59 Average Difference: -0.061 +/- 0.367 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 122.071 -0.960 RESID 2 (K): HA 4.325 4.325 4.624 -0.299 RESID 2 (K): CA 53.663 53.663 55.978 -2.315 RESID 2 (K): CB 30.415 30.415 32.760 -2.345 RESID 2 (K): H 8.492 8.492 8.440 0.052 RESID 3 (A): N 126.440 126.440 127.635 -1.195 RESID 3 (A): HA 4.425 4.425 4.354 0.071 RESID 3 (A): CA 49.447 49.447 51.980 -2.533 RESID 3 (A): CB 16.905 16.905 19.463 -2.558 RESID 3 (A): H 8.357 8.357 8.383 -0.026 RESID 4 (C): N 116.834 116.834 120.013 -3.179 RESID 4 (C): HA 4.903 4.903 4.613 0.290 RESID 4 (C): CA 51.793 51.793 57.918 -6.125 RESID 4 (C): CB 41.294 41.294 29.252 12.042 RESID 4 (C): H 8.145 8.145 8.391 -0.246 RESID 5 (T): N 121.220 121.220 118.289 2.931 RESID 5 (T): HA 4.481 4.481 4.803 -0.322 RESID 5 (T): CA 58.256 58.256 60.517 -2.261 RESID 5 (T): CB 67.043 67.043 69.716 -2.672 RESID 5 (T): H 9.070 9.070 8.510 0.560 RESID 6 (P): HA 4.252 4.252 4.435 -0.183 RESID 6 (P): CA 59.239 59.239 62.276 -3.037 RESID 6 (P): CB 30.529 30.529 32.483 -1.954 RESID 7 (L): N 119.270 119.270 119.539 -0.269 RESID 7 (L): HA 3.256 3.256 3.891 -0.635 RESID 7 (L): CA 54.060 54.060 55.755 -1.695 RESID 7 (L): CB 39.206 39.206 42.089 -2.883 RESID 7 (L): H 7.797 7.797 7.901 -0.104 RESID 8 (L): N 119.586 119.586 121.999 -2.413 RESID 8 (L): HA 3.822 3.822 3.910 -0.088 RESID 8 (L): CA 54.923 54.923 55.802 -0.879 RESID 8 (L): CB 36.602 36.602 39.619 -3.017 RESID 8 (L): H 9.465 9.465 8.736 0.729 RESID 9 (H): N 117.507 117.507 116.769 0.738 RESID 9 (H): HA 4.746 4.746 4.773 -0.027 RESID 9 (H): CA 52.427 52.427 54.302 -1.875 RESID 9 (H): CB 27.108 27.108 33.794 -6.686 RESID 9 (H): H 8.159 8.159 8.116 0.043 RESID 10 (D): N 119.492 119.492 121.762 -2.270 RESID 10 (D): HA 4.883 4.883 4.621 0.262 RESID 10 (D): CA 52.338 52.338 56.102 -3.764 RESID 10 (D): CB 39.470 39.470 40.524 -1.054 RESID 10 (D): H 8.341 8.341 8.669 -0.328 RESID 11 (C): N 121.767 121.767 120.200 1.567 RESID 11 (C): HA 5.129 5.129 4.865 0.264 RESID 11 (C): CA 52.756 52.756 57.497 -4.741 RESID 11 (C): CB 42.236 42.236 28.995 13.241 RESID 11 (C): H 8.017 8.017 8.586 -0.569 RESID 12 (S): N 118.618 118.618 119.349 -0.731 RESID 12 (S): HA 3.759 3.759 4.137 -0.378 RESID 12 (S): CB 59.972 59.972 62.868 -2.896 RESID 12 (S): H 8.844 8.844 8.608 0.236 RESID 13 (H): N 117.166 117.166 116.591 0.575 RESID 13 (H): HA 4.622 4.622 4.668 -0.046 RESID 13 (H): CB 25.453 25.453 30.160 -4.707 RESID 13 (H): H 8.547 8.547 8.180 0.367 RESID 14 (D): N 117.382 117.382 119.063 -1.681 RESID 14 (D): HA 4.691 4.691 4.901 -0.210 RESID 14 (D): CA 51.192 51.192 54.433 -3.241 RESID 14 (D): CB 36.424 36.424 42.855 -6.431 RESID 14 (D): H 7.224 7.224 7.833 -0.609 RESID 15 (R): N 124.498 124.498 122.689 1.809 RESID 15 (R): HA 4.717 4.717 4.231 0.486 RESID 15 (R): CA 53.533 53.533 57.334 -3.801 RESID 15 (R): CB 30.392 30.392 30.285 0.107 RESID 15 (R): H 9.004 9.004 8.512 0.491 RESID 16 (H): N 116.269 116.269 114.140 2.129 RESID 16 (H): HA 5.068 5.068 4.858 0.210 RESID 16 (H): CA 52.475 52.475 55.315 -2.840 RESID 16 (H): CB 25.676 25.676 29.530 -3.854 RESID 16 (H): H 8.528 8.528 8.326 0.202 RESID 17 (S): N 112.719 112.719 115.523 -2.804 RESID 17 (S): HA 4.493 4.493 4.545 -0.052 RESID 17 (S): CA 56.591 56.591 59.118 -2.527 RESID 17 (S): CB 62.736 62.736 65.097 -2.361 RESID 17 (S): H 7.503 7.503 7.811 -0.308 RESID 18 (C): N 122.070 122.070 120.860 1.210 RESID 18 (C): HA 5.074 5.074 4.419 0.655 RESID 18 (C): CA 54.574 54.574 59.477 -4.902 RESID 18 (C): CB 36.825 36.825 26.360 10.465 RESID 18 (C): H 8.651 8.651 8.271 0.380 RESID 19 (C): N 118.243 118.243 124.940 -6.697 RESID 19 (C): HA 4.520 4.520 4.366 0.154 RESID 19 (C): CA 52.548 52.548 59.894 -7.346 RESID 19 (C): CB 39.390 39.390 28.068 11.322 RESID 19 (C): H 8.936 8.936 8.389 0.547 RESID 20 (R): N 116.858 116.858 121.106 -4.248 RESID 20 (R): HA 4.099 4.099 4.152 -0.053 RESID 20 (R): CA 53.005 53.005 56.745 -3.740 RESID 20 (R): CB 29.629 29.629 31.645 -2.016 RESID 20 (R): H 8.136 8.136 8.523 -0.387 RESID 21 (G): N 110.611 110.611 106.504 4.107 RESID 21 (G): CA 41.796 41.796 43.307 -1.511 RESID 21 (G): H 7.569 7.569 8.086 -0.517 RESID 22 (D): N 121.161 121.161 119.960 1.201 RESID 22 (D): HA 4.335 4.335 4.418 -0.083 RESID 22 (D): CA 53.663 53.663 56.669 -3.006 RESID 22 (D): CB 36.384 36.384 41.141 -4.757 RESID 22 (D): H 8.674 8.674 8.732 -0.058 RESID 23 (M): N 114.811 114.811 114.459 0.352 RESID 23 (M): HA 4.218 4.218 4.169 0.049 RESID 23 (M): CA 53.190 53.190 56.206 -3.016 RESID 23 (M): CB 30.586 30.586 35.285 -4.699 RESID 23 (M): H 8.333 8.333 7.696 0.637 RESID 24 (F): N 116.019 116.019 117.467 -1.448 RESID 24 (F): HA 4.827 4.827 4.785 0.042 RESID 24 (F): CA 58.541 58.541 56.451 2.090 RESID 24 (F): CB 38.796 38.796 41.785 -2.989 RESID 24 (F): H 7.821 7.821 7.915 -0.094 RESID 25 (K): N 123.768 123.768 122.877 0.891 RESID 25 (K): HA 4.046 4.046 3.841 0.205 RESID 25 (K): CA 54.638 54.638 57.008 -2.370 RESID 25 (K): CB 31.077 31.077 32.807 -1.730 RESID 25 (K): H 9.119 9.119 8.499 0.620 RESID 26 (Y): N 123.059 123.059 118.959 4.100 RESID 26 (Y): HA 4.999 4.999 4.391 0.608 RESID 26 (Y): CA 53.820 53.820 58.321 -4.501 RESID 26 (Y): CB 34.741 34.741 39.081 -4.340 RESID 26 (Y): H 7.884 7.884 7.333 0.551 RESID 27 (V): N 116.468 116.468 117.608 -1.140 RESID 27 (V): HA 4.371 4.371 4.477 -0.106 RESID 27 (V): CA 57.515 57.515 59.908 -2.393 RESID 27 (V): CB 31.945 31.945 35.078 -3.133 RESID 27 (V): H 9.012 9.012 9.036 -0.024 RESID 28 (C): N 124.932 124.932 127.140 -2.208 RESID 28 (C): HA 4.754 4.754 4.749 0.005 RESID 28 (C): CA 52.200 52.200 57.600 -5.400 RESID 28 (C): CB 37.787 37.787 26.492 11.295 RESID 28 (C): H 8.874 8.874 8.921 -0.047 RESID 29 (D): N 131.592 131.592 129.480 2.112 RESID 29 (D): HA 4.945 4.945 4.721 0.224 RESID 29 (D): CA 50.056 50.056 53.596 -3.541 RESID 29 (D): CB 38.469 38.469 42.493 -4.024 RESID 29 (D): H 8.603 8.603 8.560 0.043 RESID 30 (C): N 122.694 122.694 121.535 1.159 RESID 30 (C): HA 5.803 5.803 4.532 1.271 RESID 30 (C): CA 52.389 52.389 58.505 -6.116 RESID 30 (C): CB 43.933 43.933 29.729 14.204 RESID 30 (C): H 8.480 8.480 8.564 -0.084 RESID 31 (F): N 121.135 121.135 120.704 0.431 RESID 31 (F): HA 4.787 4.787 4.499 0.288 RESID 31 (F): CB 38.328 38.328 43.295 -4.967 RESID 31 (F): H 9.062 9.062 8.415 0.647 RESID 32 (Y): N 120.021 120.021 119.346 0.675 RESID 32 (Y): HA 4.990 4.990 4.976 0.014 RESID 32 (Y): CA 52.739 52.739 54.596 -1.857 RESID 32 (Y): CB 35.482 35.482 38.136 -2.654 RESID 32 (Y): H 8.614 8.614 8.722 -0.108 RESID 33 (P): HA 4.500 4.500 4.313 0.187 RESID 33 (P): CA 60.489 60.489 63.132 -2.643 RESID 33 (P): CB 29.653 29.653 30.263 -0.610 RESID 34 (E): N 119.222 119.222 119.234 -0.012 RESID 34 (E): HA 4.345 4.345 3.998 0.347 RESID 34 (E): CA 53.697 53.697 57.316 -3.619 RESID 34 (E): CB 26.059 26.059 28.817 -2.757 RESID 34 (E): H 8.516 8.516 8.587 -0.071 RESID 35 (G): N 109.836 109.836 105.828 4.008 RESID 35 (G): CA 42.419 42.419 45.357 -2.938 RESID 35 (G): H 8.209 8.209 7.527 0.682 RESID 36 (E): N 119.666 119.666 119.709 -0.043 RESID 36 (E): HA 4.225 4.225 4.576 -0.351 RESID 36 (E): CA 53.566 53.566 56.915 -3.349 RESID 36 (E): CB 26.170 26.170 29.373 -3.203 RESID 36 (E): H 8.190 8.190 8.547 -0.357 RESID 37 (D): N 117.788 117.788 121.275 -3.487 RESID 37 (D): HA 4.530 4.530 4.667 -0.137 RESID 37 (D): CA 50.834 50.834 54.659 -3.825 RESID 37 (D): CB 36.123 36.123 40.901 -4.778 RESID 37 (D): H 8.305 8.305 8.397 -0.092 RESID 38 (K): N 119.545 119.545 118.665 0.880 RESID 38 (K): HA 4.466 4.466 4.549 -0.083 RESID 38 (K): CA 53.348 53.348 56.336 -2.988 RESID 38 (K): CB 30.614 30.614 34.382 -3.768 RESID 38 (K): H 7.950 7.950 7.964 -0.014 RESID 39 (T): N 115.195 115.195 115.614 -0.419 RESID 39 (T): HA 4.323 4.323 4.530 -0.207 RESID 39 (T): CA 59.508 59.508 61.946 -2.438 RESID 39 (T): CB 67.653 67.653 69.643 -1.990 RESID 39 (T): H 7.888 7.888 7.902 -0.014 RESID 40 (E): N 124.664 124.664 122.002 2.662 RESID 40 (E): HA 3.966 3.966 4.668 -0.702 RESID 40 (E): CA 53.029 53.029 55.853 -2.824 RESID 40 (E): CB 26.467 26.467 30.449 -3.982 RESID 40 (E): H 8.345 8.345 8.101 0.244 RESID 41 (V): N 124.551 124.551 126.354 -1.803 RESID 41 (V): HA 4.101 4.101 4.313 -0.212 RESID 41 (V): CA 58.395 58.395 61.470 -3.075 RESID 41 (V): CB 30.895 30.895 32.495 -1.600 RESID 41 (V): H 8.377 8.377 8.563 -0.186 RESID 42 (C): N 122.732 122.732 126.684 -3.952 RESID 42 (C): HA 5.755 5.755 5.424 0.331 RESID 42 (C): CA 51.844 51.844 57.288 -5.444 RESID 42 (C): CB 46.480 46.480 31.280 15.200 RESID 42 (C): H 8.712 8.712 8.942 -0.230 RESID 43 (S): N 117.527 117.527 115.433 2.094 RESID 43 (S): HA 5.220 5.220 5.316 -0.096 RESID 43 (S): CA 54.110 54.110 56.562 -2.452 RESID 43 (S): CB 64.091 64.091 65.576 -1.485 RESID 43 (S): H 8.828 8.828 9.066 -0.238 RESID 44 (C): N 120.721 120.721 122.572 -1.851 RESID 44 (C): HA 5.213 5.213 4.652 0.561 RESID 44 (C): CA 53.028 53.028 59.809 -6.780 RESID 44 (C): CB 36.825 36.825 26.467 10.358 RESID 44 (C): H 7.936 7.936 8.759 -0.823 RESID 45 (Q): N 124.614 124.614 125.019 -0.405 RESID 45 (Q): HA 4.644 4.644 4.640 0.004 RESID 45 (Q): CB 26.433 26.433 33.917 -7.484 RESID 45 (Q): H 9.892 9.892 9.180 0.712 RESID 46 (Q): N 120.933 120.933 120.625 0.308 RESID 46 (Q): HA 5.026 5.026 4.677 0.349 RESID 46 (Q): CB 25.665 25.665 29.603 -3.938 RESID 46 (Q): H 8.849 8.849 8.487 0.362 RESID 47 (P): HA 4.520 4.520 4.532 -0.012 RESID 47 (P): CA 60.407 60.407 62.272 -1.865 RESID 47 (P): CB 29.749 29.749 32.951 -3.202 RESID 48 (K): N 124.003 124.003 120.228 3.775 RESID 48 (K): HA 4.053 4.053 3.973 0.080 RESID 48 (K): CA 56.584 56.584 60.003 -3.419 RESID 48 (K): CB 30.564 30.564 32.060 -1.496 RESID 48 (K): H 8.931 8.931 8.761 0.170 RESID 49 (S): N 113.527 113.527 114.135 -0.608 RESID 49 (S): HA 3.995 3.995 4.179 -0.184 RESID 49 (S): CA 55.458 55.458 62.424 -6.966 RESID 49 (S): CB 61.270 61.270 62.400 -1.130 RESID 49 (S): H 8.702 8.702 8.210 0.492 RESID 50 (H): N 119.669 119.669 120.993 -1.324 RESID 50 (H): HA 4.327 4.327 4.421 -0.094 RESID 50 (H): CB 26.455 26.455 29.868 -3.413 RESID 50 (H): H 7.664 7.664 8.372 -0.708 RESID 51 (K): N 120.030 120.030 119.387 0.643 RESID 51 (K): HA 4.093 4.093 4.183 -0.090 RESID 51 (K): CA 56.752 56.752 58.743 -1.992 RESID 51 (K): CB 30.381 30.381 32.165 -1.784 RESID 51 (K): H 7.825 7.825 8.232 -0.407 RESID 52 (I): N 118.914 118.914 119.903 -0.989 RESID 52 (I): HA 3.721 3.721 3.652 0.069 RESID 52 (I): CA 61.825 61.825 65.051 -3.226 RESID 52 (I): CB 35.006 35.006 37.545 -2.539 RESID 52 (I): H 8.223 8.223 8.010 0.213 RESID 53 (A): N 120.985 120.985 122.169 -1.184 RESID 53 (A): HA 3.956 3.956 3.926 0.030 RESID 53 (A): CA 53.143 53.143 55.569 -2.426 RESID 53 (A): CB 16.746 16.746 17.767 -1.021 RESID 53 (A): H 8.066 8.066 8.465 -0.399 RESID 54 (E): N 115.137 115.137 118.466 -3.329 RESID 54 (E): HA 3.933 3.933 4.006 -0.073 RESID 54 (E): CB 26.848 26.848 29.397 -2.549 RESID 54 (E): H 8.160 8.160 8.071 0.089 RESID 55 (K): N 118.610 118.610 119.736 -1.126 RESID 55 (K): HA 4.156 4.156 4.094 0.062 RESID 55 (K): CA 56.427 56.427 58.764 -2.337 RESID 55 (K): H 7.732 7.732 7.970 -0.238 RESID 56 (I): N 119.173 119.173 120.981 -1.808 RESID 56 (I): HA 3.627 3.627 3.654 -0.027 RESID 56 (I): CA 62.898 62.898 65.311 -2.413 RESID 56 (I): CB 35.143 35.143 37.768 -2.625 RESID 56 (I): H 8.022 8.022 8.200 -0.178 RESID 57 (I): N 120.239 120.239 119.777 0.462 RESID 57 (I): HA 3.588 3.588 3.566 0.022 RESID 57 (I): CA 62.898 62.898 64.368 -1.470 RESID 57 (I): CB 35.037 35.037 36.125 -1.088 RESID 57 (I): H 8.370 8.370 8.239 0.131 RESID 58 (D): N 118.234 118.234 120.503 -2.269 RESID 58 (D): HA 4.412 4.412 4.216 0.196 RESID 58 (D): CA 54.174 54.174 58.189 -4.015 RESID 58 (D): CB 36.195 36.195 40.431 -4.236 RESID 58 (D): H 8.458 8.458 8.399 0.059 RESID 59 (K): N 119.380 119.380 118.578 0.802 RESID 59 (K): HA 4.250 4.250 4.034 0.216 RESID 59 (K): CA 54.931 54.931 59.024 -4.093 RESID 59 (K): CB 30.061 30.061 32.338 -2.277 RESID 59 (K): H 7.928 7.928 8.216 -0.288 RESID 60 (A): N 123.604 123.604 122.272 1.332 RESID 60 (A): HA 3.985 3.985 4.035 -0.050 RESID 60 (A): CA 52.813 52.813 54.982 -2.169 RESID 60 (A): CB 15.797 15.797 19.044 -3.247 RESID 60 (A): H 8.699 8.699 8.065 0.634 RESID 61 (K): N 115.317 115.317 116.587 -1.270 RESID 61 (K): HA 4.018 4.018 4.015 0.003 RESID 61 (K): CA 56.785 56.785 58.717 -1.932 RESID 61 (K): CB 30.507 30.507 32.879 -2.372 RESID 61 (K): H 8.361 8.361 8.092 0.269 RESID 62 (T): N 107.298 107.298 109.141 -1.843 RESID 62 (T): HA 4.368 4.368 4.048 0.320 RESID 62 (T): CA 60.427 60.427 64.156 -3.729 RESID 62 (T): CB 67.179 67.179 67.067 0.112 RESID 62 (T): H 7.510 7.510 8.521 -1.011 RESID 63 (T): N 115.701 115.701 114.061 1.640 RESID 63 (T): HA 4.328 4.328 4.251 0.077 RESID 63 (T): CA 61.695 61.695 64.071 -2.376 RESID 63 (T): CB 67.641 67.641 69.289 -1.648 RESID 63 (T): H 7.651 7.651 8.246 -0.595 N HA C CA CB H RESID 3 (A): -1.195 0.071 ----- -2.533 -2.558 -0.026 RESID 4 (C): -3.179 0.290 ----- -6.125 12.042 -0.246 RESID 5 (T): 2.931 -0.322 ----- -2.261 -2.672 0.560 RESID 6 (P): ----- -0.183 ----- -3.037 -1.954 ----- RESID 7 (L): -0.269 -0.635 ----- -1.695 -2.883 -0.104 RESID 8 (L): -2.413 -0.088 ----- -0.879 -3.017 0.729 RESID 9 (H): 0.738 -0.027 ----- -1.875 -6.686 0.043 RESID 10 (D): -2.270 0.262 ----- -3.764 -1.054 -0.328 RESID 11 (C): 1.567 0.264 ----- -4.741 13.241 -0.569 RESID 12 (S): -0.731 -0.378 ----- ----- -2.896 0.236 RESID 13 (H): 0.575 -0.046 ----- ----- -4.707 0.367 RESID 14 (D): -1.681 -0.210 ----- -3.241 -6.431 -0.609 RESID 15 (R): 1.809 0.486 ----- -3.801 0.107 0.491 RESID 16 (H): 2.129 0.210 ----- -2.840 -3.854 0.202 RESID 17 (S): -2.804 -0.052 ----- -2.527 -2.361 -0.308 RESID 18 (C): 1.210 0.655 ----- -4.902 10.465 0.380 RESID 19 (C): -6.697 0.154 ----- -7.346 11.322 0.547 RESID 20 (R): -4.248 -0.053 ----- -3.740 -2.016 -0.387 RESID 21 (G): 4.107 ----- ----- -1.511 ----- -0.517 RESID 22 (D): 1.201 -0.083 ----- -3.006 -4.757 -0.058 RESID 23 (M): 0.352 0.049 ----- -3.016 -4.699 0.637 RESID 24 (F): -1.448 0.042 ----- 2.090 -2.989 -0.094 RESID 25 (K): 0.891 0.205 ----- -2.370 -1.730 0.620 RESID 26 (Y): 4.100 0.608 ----- -4.501 -4.340 0.551 RESID 27 (V): -1.140 -0.106 ----- -2.393 -3.133 -0.024 RESID 28 (C): -2.208 0.005 ----- -5.400 11.295 -0.047 RESID 29 (D): 2.112 0.224 ----- -3.541 -4.024 0.043 RESID 30 (C): 1.159 1.271 ----- -6.116 14.204 -0.084 RESID 31 (F): 0.431 0.288 ----- ----- -4.967 0.647 RESID 32 (Y): 0.675 0.014 ----- -1.857 -2.654 -0.108 RESID 33 (P): ----- 0.187 ----- -2.643 -0.610 ----- RESID 34 (E): -0.012 0.347 ----- -3.619 -2.757 -0.071 RESID 35 (G): 4.008 ----- ----- -2.938 ----- 0.682 RESID 36 (E): -0.043 -0.351 ----- -3.349 -3.203 -0.357 RESID 37 (D): -3.487 -0.137 ----- -3.825 -4.778 -0.092 RESID 38 (K): 0.880 -0.083 ----- -2.988 -3.768 -0.014 RESID 39 (T): -0.419 -0.207 ----- -2.438 -1.990 -0.014 RESID 40 (E): 2.662 -0.702 ----- -2.824 -3.982 0.244 RESID 41 (V): -1.803 -0.212 ----- -3.075 -1.600 -0.186 RESID 42 (C): -3.952 0.331 ----- -5.444 15.200 -0.230 RESID 43 (S): 2.094 -0.096 ----- -2.452 -1.485 -0.238 RESID 44 (C): -1.851 0.561 ----- -6.780 10.358 -0.823 RESID 45 (Q): -0.405 0.004 ----- ----- -7.484 0.712 RESID 46 (Q): 0.308 0.349 ----- ----- -3.938 0.362 RESID 47 (P): ----- -0.012 ----- -1.865 -3.202 ----- RESID 48 (K): 3.775 0.080 ----- -3.419 -1.496 0.170 RESID 49 (S): -0.608 -0.184 ----- -6.966 -1.130 0.492 RESID 50 (H): -1.324 -0.094 ----- ----- -3.413 -0.708 RESID 51 (K): 0.643 -0.090 ----- -1.992 -1.784 -0.407 RESID 52 (I): -0.989 0.069 ----- -3.226 -2.539 0.213 RESID 53 (A): -1.184 0.030 ----- -2.426 -1.021 -0.399 RESID 54 (E): -3.329 -0.073 ----- ----- -2.549 0.089 RESID 55 (K): -1.126 0.062 ----- -2.337 ----- -0.238 RESID 56 (I): -1.808 -0.027 ----- -2.413 -2.625 -0.178 RESID 57 (I): 0.462 0.022 ----- -1.470 -1.088 0.131 RESID 58 (D): -2.269 0.196 ----- -4.015 -4.236 0.059 RESID 59 (K): 0.802 0.216 ----- -4.093 -2.277 -0.288 RESID 60 (A): 1.332 -0.050 ----- -2.169 -3.247 0.634 RESID 61 (K): -1.270 0.003 ----- -1.932 -2.372 0.269 RESID 62 (T): -1.843 0.320 ----- -3.729 0.112 -1.011 RESID 63 (T): 1.640 0.077 ----- -2.376 -1.648 -0.595 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 59 Average Difference: 0.244 +/- 2.195 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 64 Average Difference: -0.050 +/- 0.302 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: 3.579 ppm Count: 55 Average Difference: 3.201 +/- 1.616 ppm DATA CS_STAT_INFO CB RMS: 5.501 ppm Count: 59 Average Difference: 0.858 +/- 5.481 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 59 Average Difference: -0.014 +/- 0.415 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 120.502 0.609 RESID 2 (K): HA 4.325 4.325 4.074 0.251 RESID 2 (K): CA 53.663 53.663 56.440 -2.777 RESID 2 (K): CB 30.415 30.415 32.048 -1.633 RESID 2 (K): H 8.492 8.492 8.410 0.082 RESID 3 (A): N 126.440 126.440 121.423 5.017 RESID 3 (A): HA 4.425 4.425 4.344 0.081 RESID 3 (A): CA 49.447 49.447 52.112 -2.665 RESID 3 (A): CB 16.905 16.905 18.821 -1.916 RESID 3 (A): H 8.357 8.357 8.037 0.320 RESID 4 (C): N 116.834 116.834 117.673 -0.839 RESID 4 (C): HA 4.903 4.903 4.716 0.187 RESID 4 (C): CA 51.793 51.793 57.964 -6.171 RESID 4 (C): CB 41.294 41.294 31.459 9.835 RESID 4 (C): H 8.145 8.145 7.761 0.385 RESID 5 (T): N 121.220 121.220 119.940 1.280 RESID 5 (T): HA 4.481 4.481 4.674 -0.193 RESID 5 (T): CA 58.256 58.256 60.002 -1.746 RESID 5 (T): CB 67.043 67.043 68.488 -1.445 RESID 5 (T): H 9.070 9.070 8.763 0.307 RESID 6 (P): HA 4.252 4.252 4.416 -0.164 RESID 6 (P): CA 59.239 59.239 62.066 -2.827 RESID 6 (P): CB 30.529 30.529 32.355 -1.826 RESID 7 (L): N 119.270 119.270 120.372 -1.102 RESID 7 (L): HA 3.256 3.256 3.909 -0.653 RESID 7 (L): CA 54.060 54.060 55.326 -1.266 RESID 7 (L): CB 39.206 39.206 42.283 -3.077 RESID 7 (L): H 7.797 7.797 7.845 -0.048 RESID 8 (L): N 119.586 119.586 123.729 -4.143 RESID 8 (L): HA 3.822 3.822 4.034 -0.212 RESID 8 (L): CA 54.923 54.923 55.648 -0.725 RESID 8 (L): CB 36.602 36.602 39.792 -3.190 RESID 8 (L): H 9.465 9.465 8.279 1.186 RESID 9 (H): N 117.507 117.507 116.291 1.216 RESID 9 (H): HA 4.746 4.746 4.781 -0.035 RESID 9 (H): CA 52.427 52.427 54.517 -2.090 RESID 9 (H): CB 27.108 27.108 33.908 -6.800 RESID 9 (H): H 8.159 8.159 7.616 0.543 RESID 10 (D): N 119.492 119.492 120.851 -1.359 RESID 10 (D): HA 4.883 4.883 4.621 0.262 RESID 10 (D): CA 52.338 52.338 54.707 -2.369 RESID 10 (D): CB 39.470 39.470 40.778 -1.308 RESID 10 (D): H 8.341 8.341 8.550 -0.209 RESID 11 (C): N 121.767 121.767 122.654 -0.887 RESID 11 (C): HA 5.129 5.129 5.063 0.066 RESID 11 (C): CA 52.756 52.756 56.599 -3.843 RESID 11 (C): CB 42.236 42.236 27.504 14.732 RESID 11 (C): H 8.017 8.017 8.330 -0.313 RESID 12 (S): N 118.618 118.618 119.630 -1.012 RESID 12 (S): HA 3.759 3.759 4.061 -0.302 RESID 12 (S): CB 59.972 59.972 63.054 -3.082 RESID 12 (S): H 8.844 8.844 7.990 0.854 RESID 13 (H): N 117.166 117.166 116.331 0.835 RESID 13 (H): HA 4.622 4.622 4.611 0.011 RESID 13 (H): CB 25.453 25.453 30.241 -4.788 RESID 13 (H): H 8.547 8.547 8.302 0.245 RESID 14 (D): N 117.382 117.382 119.164 -1.782 RESID 14 (D): HA 4.691 4.691 4.935 -0.244 RESID 14 (D): CA 51.192 51.192 54.255 -3.062 RESID 14 (D): CB 36.424 36.424 43.339 -6.915 RESID 14 (D): H 7.224 7.224 7.713 -0.489 RESID 15 (R): N 124.498 124.498 121.999 2.499 RESID 15 (R): HA 4.717 4.717 4.214 0.503 RESID 15 (R): CA 53.533 53.533 57.618 -4.085 RESID 15 (R): CB 30.392 30.392 30.518 -0.126 RESID 15 (R): H 9.004 9.004 8.446 0.558 RESID 16 (H): N 116.269 116.269 114.486 1.783 RESID 16 (H): HA 5.068 5.068 4.802 0.266 RESID 16 (H): CA 52.475 52.475 55.535 -3.059 RESID 16 (H): CB 25.676 25.676 29.262 -3.586 RESID 16 (H): H 8.528 8.528 8.391 0.137 RESID 17 (S): N 112.719 112.719 115.145 -2.426 RESID 17 (S): HA 4.493 4.493 4.458 0.035 RESID 17 (S): CA 56.591 56.591 58.846 -2.255 RESID 17 (S): CB 62.736 62.736 64.501 -1.765 RESID 17 (S): H 7.503 7.503 7.652 -0.149 RESID 18 (C): N 122.070 122.070 121.963 0.107 RESID 18 (C): HA 5.074 5.074 4.565 0.509 RESID 18 (C): CA 54.574 54.574 59.092 -4.518 RESID 18 (C): CB 36.825 36.825 26.358 10.466 RESID 18 (C): H 8.651 8.651 8.038 0.613 RESID 19 (C): N 118.243 118.243 125.094 -6.851 RESID 19 (C): HA 4.520 4.520 4.551 -0.031 RESID 19 (C): CA 52.548 52.548 58.240 -5.692 RESID 19 (C): CB 39.390 39.390 28.165 11.225 RESID 19 (C): H 8.936 8.936 8.610 0.326 RESID 20 (R): N 116.858 116.858 121.777 -4.919 RESID 20 (R): HA 4.099 4.099 3.932 0.167 RESID 20 (R): CA 53.005 53.005 56.862 -3.857 RESID 20 (R): CB 29.629 29.629 30.573 -0.944 RESID 20 (R): H 8.136 8.136 8.399 -0.263 RESID 21 (G): N 110.611 110.611 106.858 3.753 RESID 21 (G): CA 41.796 41.796 44.215 -2.419 RESID 21 (G): H 7.569 7.569 7.415 0.154 RESID 22 (D): N 121.161 121.161 119.600 1.561 RESID 22 (D): HA 4.335 4.335 4.704 -0.369 RESID 22 (D): CA 53.663 53.663 56.310 -2.647 RESID 22 (D): CB 36.384 36.384 41.246 -4.862 RESID 22 (D): H 8.674 8.674 8.854 -0.180 RESID 23 (M): N 114.811 114.811 116.106 -1.295 RESID 23 (M): HA 4.218 4.218 4.397 -0.179 RESID 23 (M): CA 53.190 53.190 55.984 -2.794 RESID 23 (M): CB 30.586 30.586 35.042 -4.456 RESID 23 (M): H 8.333 8.333 8.118 0.215 RESID 24 (F): N 116.019 116.019 117.598 -1.579 RESID 24 (F): HA 4.827 4.827 4.789 0.038 RESID 24 (F): CA 58.541 58.541 56.310 2.231 RESID 24 (F): CB 38.796 38.796 42.044 -3.248 RESID 24 (F): H 7.821 7.821 7.684 0.137 RESID 25 (K): N 123.768 123.768 120.143 3.625 RESID 25 (K): HA 4.046 4.046 4.079 -0.033 RESID 25 (K): CA 54.638 54.638 55.930 -1.292 RESID 25 (K): CB 31.077 31.077 33.500 -2.423 RESID 25 (K): H 9.119 9.119 8.133 0.986 RESID 26 (Y): N 123.059 123.059 122.710 0.349 RESID 26 (Y): HA 4.999 4.999 4.382 0.617 RESID 26 (Y): CA 53.820 53.820 58.340 -4.520 RESID 26 (Y): CB 34.741 34.741 38.776 -4.035 RESID 26 (Y): H 7.884 7.884 7.649 0.235 RESID 27 (V): N 116.468 116.468 118.440 -1.972 RESID 27 (V): HA 4.371 4.371 4.486 -0.115 RESID 27 (V): CA 57.515 57.515 59.825 -2.310 RESID 27 (V): CB 31.945 31.945 35.776 -3.831 RESID 27 (V): H 9.012 9.012 9.115 -0.103 RESID 28 (C): N 124.932 124.932 127.070 -2.138 RESID 28 (C): HA 4.754 4.754 4.675 0.079 RESID 28 (C): CA 52.200 52.200 57.569 -5.369 RESID 28 (C): CB 37.787 37.787 26.453 11.334 RESID 28 (C): H 8.874 8.874 8.952 -0.078 RESID 29 (D): N 131.592 131.592 129.012 2.580 RESID 29 (D): HA 4.945 4.945 4.894 0.051 RESID 29 (D): CA 50.056 50.056 53.809 -3.753 RESID 29 (D): CB 38.469 38.469 44.587 -6.117 RESID 29 (D): H 8.603 8.603 8.667 -0.064 RESID 30 (C): N 122.694 122.694 117.715 4.979 RESID 30 (C): HA 5.803 5.803 4.968 0.835 RESID 30 (C): CA 52.389 52.389 57.987 -5.598 RESID 30 (C): CB 43.933 43.933 29.727 14.206 RESID 30 (C): H 8.480 8.480 8.281 0.199 RESID 31 (F): N 121.135 121.135 121.973 -0.838 RESID 31 (F): HA 4.787 4.787 4.576 0.211 RESID 31 (F): CB 38.328 38.328 43.444 -5.116 RESID 31 (F): H 9.062 9.062 8.976 0.086 RESID 32 (Y): N 120.021 120.021 116.727 3.294 RESID 32 (Y): HA 4.990 4.990 5.363 -0.373 RESID 32 (Y): CA 52.739 52.739 54.579 -1.840 RESID 32 (Y): CB 35.482 35.482 39.667 -4.186 RESID 32 (Y): H 8.614 8.614 8.563 0.051 RESID 33 (P): HA 4.500 4.500 4.348 0.152 RESID 33 (P): CA 60.489 60.489 63.415 -2.926 RESID 33 (P): CB 29.653 29.653 30.410 -0.757 RESID 34 (E): N 119.222 119.222 120.317 -1.095 RESID 34 (E): HA 4.345 4.345 3.999 0.346 RESID 34 (E): CA 53.697 53.697 57.630 -3.933 RESID 34 (E): CB 26.059 26.059 29.203 -3.144 RESID 34 (E): H 8.516 8.516 8.720 -0.204 RESID 35 (G): N 109.836 109.836 104.131 5.705 RESID 35 (G): CA 42.419 42.419 45.051 -2.632 RESID 35 (G): H 8.209 8.209 7.702 0.507 RESID 36 (E): N 119.666 119.666 121.152 -1.486 RESID 36 (E): HA 4.225 4.225 3.641 0.584 RESID 36 (E): CA 53.566 53.566 56.845 -3.279 RESID 36 (E): CB 26.170 26.170 29.152 -2.982 RESID 36 (E): H 8.190 8.190 8.556 -0.366 RESID 37 (D): N 117.788 117.788 118.653 -0.865 RESID 37 (D): HA 4.530 4.530 4.579 -0.049 RESID 37 (D): CA 50.834 50.834 54.270 -3.436 RESID 37 (D): CB 36.123 36.123 40.782 -4.659 RESID 37 (D): H 8.305 8.305 8.122 0.183 RESID 38 (K): N 119.545 119.545 119.012 0.533 RESID 38 (K): HA 4.466 4.466 4.605 -0.139 RESID 38 (K): CA 53.348 53.348 57.049 -3.701 RESID 38 (K): CB 30.614 30.614 34.649 -4.035 RESID 38 (K): H 7.950 7.950 7.596 0.354 RESID 39 (T): N 115.195 115.195 114.273 0.922 RESID 39 (T): HA 4.323 4.323 4.699 -0.376 RESID 39 (T): CA 59.508 59.508 61.953 -2.445 RESID 39 (T): CB 67.653 67.653 71.602 -3.949 RESID 39 (T): H 7.888 7.888 7.947 -0.059 RESID 40 (E): N 124.664 124.664 124.426 0.238 RESID 40 (E): HA 3.966 3.966 4.868 -0.902 RESID 40 (E): CA 53.029 53.029 55.145 -2.116 RESID 40 (E): CB 26.467 26.467 30.575 -4.108 RESID 40 (E): H 8.345 8.345 8.499 -0.154 RESID 41 (V): N 124.551 124.551 125.254 -0.703 RESID 41 (V): HA 4.101 4.101 4.383 -0.282 RESID 41 (V): CA 58.395 58.395 61.007 -2.612 RESID 41 (V): CB 30.895 30.895 33.663 -2.768 RESID 41 (V): H 8.377 8.377 8.852 -0.475 RESID 42 (C): N 122.732 122.732 126.057 -3.325 RESID 42 (C): HA 5.755 5.755 5.406 0.349 RESID 42 (C): CA 51.844 51.844 57.474 -5.630 RESID 42 (C): CB 46.480 46.480 30.401 16.079 RESID 42 (C): H 8.712 8.712 9.081 -0.369 RESID 43 (S): N 117.527 117.527 115.747 1.780 RESID 43 (S): HA 5.220 5.220 5.351 -0.131 RESID 43 (S): CA 54.110 54.110 56.427 -2.317 RESID 43 (S): CB 64.091 64.091 66.121 -2.030 RESID 43 (S): H 8.828 8.828 8.922 -0.094 RESID 44 (C): N 120.721 120.721 122.611 -1.890 RESID 44 (C): HA 5.213 5.213 4.439 0.774 RESID 44 (C): CA 53.028 53.028 60.245 -7.217 RESID 44 (C): CB 36.825 36.825 25.933 10.892 RESID 44 (C): H 7.936 7.936 8.791 -0.855 RESID 45 (Q): N 124.614 124.614 125.210 -0.596 RESID 45 (Q): HA 4.644 4.644 4.684 -0.040 RESID 45 (Q): CB 26.433 26.433 33.639 -7.206 RESID 45 (Q): H 9.892 9.892 9.293 0.599 RESID 46 (Q): N 120.933 120.933 119.659 1.274 RESID 46 (Q): HA 5.026 5.026 4.735 0.291 RESID 46 (Q): CB 25.665 25.665 29.192 -3.527 RESID 46 (Q): H 8.849 8.849 8.697 0.152 RESID 47 (P): HA 4.520 4.520 4.466 0.054 RESID 47 (P): CA 60.407 60.407 62.315 -1.908 RESID 47 (P): CB 29.749 29.749 32.635 -2.886 RESID 48 (K): N 124.003 124.003 120.482 3.521 RESID 48 (K): HA 4.053 4.053 3.964 0.089 RESID 48 (K): CA 56.584 56.584 59.762 -3.178 RESID 48 (K): CB 30.564 30.564 32.325 -1.761 RESID 48 (K): H 8.931 8.931 8.654 0.277 RESID 49 (S): N 113.527 113.527 115.086 -1.559 RESID 49 (S): HA 3.995 3.995 4.055 -0.060 RESID 49 (S): CA 55.458 55.458 61.918 -6.460 RESID 49 (S): CB 61.270 61.270 62.187 -0.917 RESID 49 (S): H 8.702 8.702 8.155 0.547 RESID 50 (H): N 119.669 119.669 121.822 -2.153 RESID 50 (H): HA 4.327 4.327 4.325 0.002 RESID 50 (H): CB 26.455 26.455 29.866 -3.411 RESID 50 (H): H 7.664 7.664 8.210 -0.546 RESID 51 (K): N 120.030 120.030 120.124 -0.094 RESID 51 (K): HA 4.093 4.093 4.025 0.068 RESID 51 (K): CA 56.752 56.752 59.900 -3.148 RESID 51 (K): CB 30.381 30.381 32.527 -2.146 RESID 51 (K): H 7.825 7.825 8.172 -0.347 RESID 52 (I): N 118.914 118.914 119.912 -0.998 RESID 52 (I): HA 3.721 3.721 3.594 0.127 RESID 52 (I): CA 61.825 61.825 65.083 -3.258 RESID 52 (I): CB 35.006 35.006 37.700 -2.694 RESID 52 (I): H 8.223 8.223 7.941 0.282 RESID 53 (A): N 120.985 120.985 121.845 -0.860 RESID 53 (A): HA 3.956 3.956 3.899 0.057 RESID 53 (A): CA 53.143 53.143 55.611 -2.468 RESID 53 (A): CB 16.746 16.746 17.794 -1.048 RESID 53 (A): H 8.066 8.066 8.513 -0.447 RESID 54 (E): N 115.137 115.137 117.923 -2.786 RESID 54 (E): HA 3.933 3.933 3.939 -0.006 RESID 54 (E): CB 26.848 26.848 29.253 -2.405 RESID 54 (E): H 8.160 8.160 8.044 0.116 RESID 55 (K): N 118.610 118.610 119.197 -0.587 RESID 55 (K): HA 4.156 4.156 4.071 0.085 RESID 55 (K): CA 56.427 56.427 58.868 -2.441 RESID 55 (K): H 7.732 7.732 8.039 -0.307 RESID 56 (I): N 119.173 119.173 120.909 -1.736 RESID 56 (I): HA 3.627 3.627 3.755 -0.128 RESID 56 (I): CA 62.898 62.898 64.275 -1.377 RESID 56 (I): CB 35.143 35.143 36.916 -1.773 RESID 56 (I): H 8.022 8.022 8.191 -0.169 RESID 57 (I): N 120.239 120.239 119.761 0.478 RESID 57 (I): HA 3.588 3.588 3.610 -0.022 RESID 57 (I): CA 62.898 62.898 64.279 -1.381 RESID 57 (I): CB 35.037 35.037 35.952 -0.915 RESID 57 (I): H 8.370 8.370 8.305 0.065 RESID 58 (D): N 118.234 118.234 121.451 -3.217 RESID 58 (D): HA 4.412 4.412 4.401 0.011 RESID 58 (D): CA 54.174 54.174 57.472 -3.298 RESID 58 (D): CB 36.195 36.195 40.323 -4.128 RESID 58 (D): H 8.458 8.458 8.285 0.173 RESID 59 (K): N 119.380 119.380 119.479 -0.099 RESID 59 (K): HA 4.250 4.250 3.975 0.275 RESID 59 (K): CA 54.931 54.931 59.295 -4.364 RESID 59 (K): CB 30.061 30.061 32.518 -2.457 RESID 59 (K): H 7.928 7.928 8.100 -0.172 RESID 60 (A): N 123.604 123.604 122.075 1.529 RESID 60 (A): HA 3.985 3.985 4.169 -0.184 RESID 60 (A): CA 52.813 52.813 55.282 -2.469 RESID 60 (A): CB 15.797 15.797 18.527 -2.730 RESID 60 (A): H 8.699 8.699 8.277 0.422 RESID 61 (K): N 115.317 115.317 118.222 -2.905 RESID 61 (K): HA 4.018 4.018 4.096 -0.078 RESID 61 (K): CA 56.785 56.785 58.976 -2.191 RESID 61 (K): CB 30.507 30.507 32.263 -1.756 RESID 61 (K): H 8.361 8.361 8.249 0.112 RESID 62 (T): N 107.298 107.298 115.563 -8.265 RESID 62 (T): HA 4.368 4.368 4.259 0.109 RESID 62 (T): CA 60.427 60.427 64.927 -4.500 RESID 62 (T): CB 67.179 67.179 68.878 -1.699 RESID 62 (T): H 7.510 7.510 8.318 -0.808 RESID 63 (T): N 115.701 115.701 114.724 0.977 RESID 63 (T): HA 4.328 4.328 4.238 0.090 RESID 63 (T): CA 61.695 61.695 62.865 -1.170 RESID 63 (T): CB 67.641 67.641 69.479 -1.838 RESID 63 (T): H 7.651 7.651 7.271 0.380 N HA C CA CB H RESID 3 (A): 5.017 0.081 ----- -2.665 -1.916 0.320 RESID 4 (C): -0.839 0.187 ----- -6.171 9.835 0.385 RESID 5 (T): 1.280 -0.193 ----- -1.746 -1.445 0.307 RESID 6 (P): ----- -0.164 ----- -2.827 -1.826 ----- RESID 7 (L): -1.102 -0.653 ----- -1.266 -3.077 -0.048 RESID 8 (L): -4.143 -0.212 ----- -0.725 -3.190 1.186 RESID 9 (H): 1.216 -0.035 ----- -2.090 -6.800 0.543 RESID 10 (D): -1.359 0.262 ----- -2.369 -1.308 -0.209 RESID 11 (C): -0.887 0.066 ----- -3.843 14.732 -0.313 RESID 12 (S): -1.012 -0.302 ----- ----- -3.082 0.854 RESID 13 (H): 0.835 0.011 ----- ----- -4.788 0.245 RESID 14 (D): -1.782 -0.244 ----- -3.062 -6.915 -0.489 RESID 15 (R): 2.499 0.503 ----- -4.085 -0.126 0.558 RESID 16 (H): 1.783 0.266 ----- -3.059 -3.586 0.137 RESID 17 (S): -2.426 0.035 ----- -2.255 -1.765 -0.149 RESID 18 (C): 0.107 0.509 ----- -4.518 10.466 0.613 RESID 19 (C): -6.851 -0.031 ----- -5.692 11.225 0.326 RESID 20 (R): -4.919 0.167 ----- -3.857 -0.944 -0.263 RESID 21 (G): 3.753 ----- ----- -2.419 ----- 0.154 RESID 22 (D): 1.561 -0.369 ----- -2.647 -4.862 -0.180 RESID 23 (M): -1.295 -0.179 ----- -2.794 -4.456 0.215 RESID 24 (F): -1.579 0.038 ----- 2.231 -3.248 0.137 RESID 25 (K): 3.625 -0.033 ----- -1.292 -2.423 0.986 RESID 26 (Y): 0.349 0.617 ----- -4.520 -4.035 0.235 RESID 27 (V): -1.972 -0.115 ----- -2.310 -3.831 -0.103 RESID 28 (C): -2.138 0.079 ----- -5.369 11.334 -0.078 RESID 29 (D): 2.580 0.051 ----- -3.753 -6.117 -0.064 RESID 30 (C): 4.979 0.835 ----- -5.598 14.206 0.199 RESID 31 (F): -0.838 0.211 ----- ----- -5.116 0.086 RESID 32 (Y): 3.294 -0.373 ----- -1.840 -4.186 0.051 RESID 33 (P): ----- 0.152 ----- -2.926 -0.757 ----- RESID 34 (E): -1.095 0.346 ----- -3.933 -3.144 -0.204 RESID 35 (G): 5.705 ----- ----- -2.632 ----- 0.507 RESID 36 (E): -1.486 0.584 ----- -3.279 -2.982 -0.366 RESID 37 (D): -0.865 -0.049 ----- -3.436 -4.659 0.183 RESID 38 (K): 0.533 -0.139 ----- -3.701 -4.035 0.354 RESID 39 (T): 0.922 -0.376 ----- -2.445 -3.949 -0.059 RESID 40 (E): 0.238 -0.902 ----- -2.116 -4.108 -0.154 RESID 41 (V): -0.703 -0.282 ----- -2.612 -2.768 -0.475 RESID 42 (C): -3.325 0.349 ----- -5.630 16.079 -0.369 RESID 43 (S): 1.780 -0.131 ----- -2.317 -2.030 -0.094 RESID 44 (C): -1.890 0.774 ----- -7.217 10.892 -0.855 RESID 45 (Q): -0.596 -0.040 ----- ----- -7.206 0.599 RESID 46 (Q): 1.274 0.291 ----- ----- -3.527 0.152 RESID 47 (P): ----- 0.054 ----- -1.908 -2.886 ----- RESID 48 (K): 3.521 0.089 ----- -3.178 -1.761 0.277 RESID 49 (S): -1.559 -0.060 ----- -6.460 -0.917 0.547 RESID 50 (H): -2.153 0.002 ----- ----- -3.411 -0.546 RESID 51 (K): -0.094 0.068 ----- -3.148 -2.146 -0.347 RESID 52 (I): -0.998 0.127 ----- -3.258 -2.694 0.282 RESID 53 (A): -0.860 0.057 ----- -2.468 -1.048 -0.447 RESID 54 (E): -2.786 -0.006 ----- ----- -2.405 0.116 RESID 55 (K): -0.587 0.085 ----- -2.441 ----- -0.307 RESID 56 (I): -1.736 -0.128 ----- -1.377 -1.773 -0.169 RESID 57 (I): 0.478 -0.022 ----- -1.381 -0.915 0.065 RESID 58 (D): -3.217 0.011 ----- -3.298 -4.128 0.173 RESID 59 (K): -0.099 0.275 ----- -4.364 -2.457 -0.172 RESID 60 (A): 1.529 -0.184 ----- -2.469 -2.730 0.422 RESID 61 (K): -2.905 -0.078 ----- -2.191 -1.756 0.112 RESID 62 (T): -8.265 0.109 ----- -4.500 -1.699 -0.808 RESID 63 (T): 0.977 0.090 ----- -1.170 -1.838 0.380 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 59 Average Difference: 0.304 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 64 Average Difference: -0.037 +/- 0.302 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: 3.458 ppm Count: 55 Average Difference: 3.076 +/- 1.594 ppm DATA CS_STAT_INFO CB RMS: 5.611 ppm Count: 59 Average Difference: 0.943 +/- 5.579 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 59 Average Difference: -0.077 +/- 0.402 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 121.486 -0.375 RESID 2 (K): HA 4.325 4.325 4.464 -0.139 RESID 2 (K): CA 53.663 53.663 55.759 -2.096 RESID 2 (K): CB 30.415 30.415 32.914 -2.499 RESID 2 (K): H 8.492 8.492 8.008 0.484 RESID 3 (A): N 126.440 126.440 125.371 1.069 RESID 3 (A): HA 4.425 4.425 4.360 0.065 RESID 3 (A): CA 49.447 49.447 51.739 -2.292 RESID 3 (A): CB 16.905 16.905 18.797 -1.892 RESID 3 (A): H 8.357 8.357 8.279 0.078 RESID 4 (C): N 116.834 116.834 120.902 -4.068 RESID 4 (C): HA 4.903 4.903 4.844 0.059 RESID 4 (C): CA 51.793 51.793 56.283 -4.490 RESID 4 (C): CB 41.294 41.294 29.963 11.331 RESID 4 (C): H 8.145 8.145 8.244 -0.099 RESID 5 (T): N 121.220 121.220 118.140 3.080 RESID 5 (T): HA 4.481 4.481 4.934 -0.453 RESID 5 (T): CA 58.256 58.256 60.668 -2.412 RESID 5 (T): CB 67.043 67.043 68.225 -1.182 RESID 5 (T): H 9.070 9.070 8.528 0.542 RESID 6 (P): HA 4.252 4.252 4.454 -0.202 RESID 6 (P): CA 59.239 59.239 62.119 -2.880 RESID 6 (P): CB 30.529 30.529 32.475 -1.946 RESID 7 (L): N 119.270 119.270 119.779 -0.509 RESID 7 (L): HA 3.256 3.256 3.816 -0.560 RESID 7 (L): CA 54.060 54.060 55.467 -1.407 RESID 7 (L): CB 39.206 39.206 42.039 -2.833 RESID 7 (L): H 7.797 7.797 8.085 -0.288 RESID 8 (L): N 119.586 119.586 122.383 -2.797 RESID 8 (L): HA 3.822 3.822 3.883 -0.061 RESID 8 (L): CA 54.923 54.923 55.829 -0.906 RESID 8 (L): CB 36.602 36.602 39.380 -2.777 RESID 8 (L): H 9.465 9.465 8.731 0.734 RESID 9 (H): N 117.507 117.507 115.392 2.115 RESID 9 (H): HA 4.746 4.746 4.727 0.019 RESID 9 (H): CA 52.427 52.427 54.169 -1.742 RESID 9 (H): CB 27.108 27.108 34.150 -7.042 RESID 9 (H): H 8.159 8.159 7.667 0.492 RESID 10 (D): N 119.492 119.492 120.995 -1.503 RESID 10 (D): HA 4.883 4.883 4.561 0.322 RESID 10 (D): CA 52.338 52.338 55.517 -3.179 RESID 10 (D): CB 39.470 39.470 40.432 -0.962 RESID 10 (D): H 8.341 8.341 8.639 -0.298 RESID 11 (C): N 121.767 121.767 120.200 1.567 RESID 11 (C): HA 5.129 5.129 5.301 -0.172 RESID 11 (C): CA 52.756 52.756 56.610 -3.854 RESID 11 (C): CB 42.236 42.236 28.733 13.503 RESID 11 (C): H 8.017 8.017 8.197 -0.180 RESID 12 (S): N 118.618 118.618 119.772 -1.154 RESID 12 (S): HA 3.759 3.759 4.115 -0.356 RESID 12 (S): CB 59.972 59.972 63.008 -3.036 RESID 12 (S): H 8.844 8.844 8.499 0.345 RESID 13 (H): N 117.166 117.166 116.160 1.006 RESID 13 (H): HA 4.622 4.622 4.805 -0.183 RESID 13 (H): CB 25.453 25.453 29.244 -3.791 RESID 13 (H): H 8.547 8.547 8.182 0.365 RESID 14 (D): N 117.382 117.382 119.988 -2.606 RESID 14 (D): HA 4.691 4.691 4.956 -0.265 RESID 14 (D): CA 51.192 51.192 53.880 -2.688 RESID 14 (D): CB 36.424 36.424 41.997 -5.573 RESID 14 (D): H 7.224 7.224 7.792 -0.568 RESID 15 (R): N 124.498 124.498 121.954 2.544 RESID 15 (R): HA 4.717 4.717 4.284 0.433 RESID 15 (R): CA 53.533 53.533 58.254 -4.721 RESID 15 (R): CB 30.392 30.392 30.675 -0.283 RESID 15 (R): H 9.004 9.004 8.647 0.357 RESID 16 (H): N 116.269 116.269 118.889 -2.620 RESID 16 (H): HA 5.068 5.068 4.764 0.304 RESID 16 (H): CA 52.475 52.475 55.190 -2.715 RESID 16 (H): CB 25.676 25.676 29.968 -4.292 RESID 16 (H): H 8.528 8.528 8.440 0.088 RESID 17 (S): N 112.719 112.719 115.148 -2.429 RESID 17 (S): HA 4.493 4.493 4.519 -0.026 RESID 17 (S): CA 56.591 56.591 59.234 -2.643 RESID 17 (S): CB 62.736 62.736 63.637 -0.901 RESID 17 (S): H 7.503 7.503 8.300 -0.797 RESID 18 (C): N 122.070 122.070 122.262 -0.192 RESID 18 (C): HA 5.074 5.074 4.417 0.657 RESID 18 (C): CA 54.574 54.574 60.648 -6.074 RESID 18 (C): CB 36.825 36.825 26.621 10.204 RESID 18 (C): H 8.651 8.651 7.787 0.864 RESID 19 (C): N 118.243 118.243 125.119 -6.876 RESID 19 (C): HA 4.520 4.520 4.396 0.124 RESID 19 (C): CA 52.548 52.548 59.660 -7.112 RESID 19 (C): CB 39.390 39.390 28.583 10.807 RESID 19 (C): H 8.936 8.936 8.394 0.542 RESID 20 (R): N 116.858 116.858 120.021 -3.163 RESID 20 (R): HA 4.099 4.099 3.954 0.145 RESID 20 (R): CA 53.005 53.005 56.511 -3.506 RESID 20 (R): CB 29.629 29.629 31.017 -1.388 RESID 20 (R): H 8.136 8.136 8.330 -0.194 RESID 21 (G): N 110.611 110.611 107.152 3.459 RESID 21 (G): CA 41.796 41.796 43.675 -1.879 RESID 21 (G): H 7.569 7.569 7.709 -0.140 RESID 22 (D): N 121.161 121.161 118.896 2.265 RESID 22 (D): HA 4.335 4.335 4.712 -0.377 RESID 22 (D): CA 53.663 53.663 56.637 -2.974 RESID 22 (D): CB 36.384 36.384 41.644 -5.260 RESID 22 (D): H 8.674 8.674 8.671 0.003 RESID 23 (M): N 114.811 114.811 115.556 -0.745 RESID 23 (M): HA 4.218 4.218 4.235 -0.017 RESID 23 (M): CA 53.190 53.190 55.741 -2.551 RESID 23 (M): CB 30.586 30.586 34.855 -4.269 RESID 23 (M): H 8.333 8.333 7.899 0.434 RESID 24 (F): N 116.019 116.019 118.244 -2.225 RESID 24 (F): HA 4.827 4.827 4.913 -0.086 RESID 24 (F): CA 58.541 58.541 56.441 2.100 RESID 24 (F): CB 38.796 38.796 41.774 -2.978 RESID 24 (F): H 7.821 7.821 7.910 -0.089 RESID 25 (K): N 123.768 123.768 120.154 3.614 RESID 25 (K): HA 4.046 4.046 4.032 0.014 RESID 25 (K): CA 54.638 54.638 56.218 -1.580 RESID 25 (K): CB 31.077 31.077 33.597 -2.520 RESID 25 (K): H 9.119 9.119 8.215 0.904 RESID 26 (Y): N 123.059 123.059 122.924 0.135 RESID 26 (Y): HA 4.999 4.999 4.427 0.572 RESID 26 (Y): CA 53.820 53.820 58.559 -4.739 RESID 26 (Y): CB 34.741 34.741 38.962 -4.221 RESID 26 (Y): H 7.884 7.884 7.423 0.461 RESID 27 (V): N 116.468 116.468 118.020 -1.552 RESID 27 (V): HA 4.371 4.371 4.612 -0.241 RESID 27 (V): CA 57.515 57.515 59.747 -2.232 RESID 27 (V): CB 31.945 31.945 35.385 -3.439 RESID 27 (V): H 9.012 9.012 8.966 0.046 RESID 28 (C): N 124.932 124.932 127.198 -2.266 RESID 28 (C): HA 4.754 4.754 4.707 0.047 RESID 28 (C): CA 52.200 52.200 58.045 -5.845 RESID 28 (C): CB 37.787 37.787 27.031 10.756 RESID 28 (C): H 8.874 8.874 8.894 -0.020 RESID 29 (D): N 131.592 131.592 128.947 2.645 RESID 29 (D): HA 4.945 4.945 4.922 0.023 RESID 29 (D): CA 50.056 50.056 53.392 -3.336 RESID 29 (D): CB 38.469 38.469 44.243 -5.774 RESID 29 (D): H 8.603 8.603 8.683 -0.080 RESID 30 (C): N 122.694 122.694 121.474 1.220 RESID 30 (C): HA 5.803 5.803 4.892 0.911 RESID 30 (C): CA 52.389 52.389 58.155 -5.766 RESID 30 (C): CB 43.933 43.933 29.302 14.631 RESID 30 (C): H 8.480 8.480 8.670 -0.190 RESID 31 (F): N 121.135 121.135 121.180 -0.045 RESID 31 (F): HA 4.787 4.787 4.565 0.222 RESID 31 (F): CB 38.328 38.328 43.405 -5.077 RESID 31 (F): H 9.062 9.062 8.799 0.263 RESID 32 (Y): N 120.021 120.021 117.973 2.048 RESID 32 (Y): HA 4.990 4.990 5.338 -0.348 RESID 32 (Y): CA 52.739 52.739 54.342 -1.603 RESID 32 (Y): CB 35.482 35.482 39.663 -4.181 RESID 32 (Y): H 8.614 8.614 8.547 0.067 RESID 33 (P): HA 4.500 4.500 4.300 0.200 RESID 33 (P): CA 60.489 60.489 63.391 -2.901 RESID 33 (P): CB 29.653 29.653 30.404 -0.751 RESID 34 (E): N 119.222 119.222 119.895 -0.673 RESID 34 (E): HA 4.345 4.345 3.965 0.380 RESID 34 (E): CA 53.697 53.697 57.646 -3.949 RESID 34 (E): CB 26.059 26.059 29.202 -3.143 RESID 34 (E): H 8.516 8.516 8.790 -0.274 RESID 35 (G): N 109.836 109.836 104.749 5.087 RESID 35 (G): CA 42.419 42.419 44.980 -2.561 RESID 35 (G): H 8.209 8.209 7.704 0.505 RESID 36 (E): N 119.666 119.666 119.207 0.459 RESID 36 (E): HA 4.225 4.225 4.209 0.016 RESID 36 (E): CA 53.566 53.566 56.265 -2.699 RESID 36 (E): CB 26.170 26.170 28.725 -2.555 RESID 36 (E): H 8.190 8.190 8.451 -0.261 RESID 37 (D): N 117.788 117.788 115.581 2.207 RESID 37 (D): HA 4.530 4.530 4.674 -0.144 RESID 37 (D): CA 50.834 50.834 54.169 -3.335 RESID 37 (D): CB 36.123 36.123 40.656 -4.533 RESID 37 (D): H 8.305 8.305 8.039 0.266 RESID 38 (K): N 119.545 119.545 119.509 0.036 RESID 38 (K): HA 4.466 4.466 4.660 -0.194 RESID 38 (K): CA 53.348 53.348 56.767 -3.419 RESID 38 (K): CB 30.614 30.614 34.907 -4.293 RESID 38 (K): H 7.950 7.950 8.181 -0.231 RESID 39 (T): N 115.195 115.195 114.912 0.283 RESID 39 (T): HA 4.323 4.323 4.760 -0.437 RESID 39 (T): CA 59.508 59.508 61.833 -2.325 RESID 39 (T): CB 67.653 67.653 71.766 -4.113 RESID 39 (T): H 7.888 7.888 8.091 -0.203 RESID 40 (E): N 124.664 124.664 124.441 0.223 RESID 40 (E): HA 3.966 3.966 4.807 -0.841 RESID 40 (E): CA 53.029 53.029 55.411 -2.382 RESID 40 (E): CB 26.467 26.467 30.272 -3.805 RESID 40 (E): H 8.345 8.345 8.528 -0.183 RESID 41 (V): N 124.551 124.551 125.464 -0.913 RESID 41 (V): HA 4.101 4.101 4.335 -0.234 RESID 41 (V): CA 58.395 58.395 61.599 -3.204 RESID 41 (V): CB 30.895 30.895 33.242 -2.347 RESID 41 (V): H 8.377 8.377 8.630 -0.253 RESID 42 (C): N 122.732 122.732 126.730 -3.998 RESID 42 (C): HA 5.755 5.755 5.518 0.237 RESID 42 (C): CA 51.844 51.844 57.358 -5.514 RESID 42 (C): CB 46.480 46.480 31.215 15.265 RESID 42 (C): H 8.712 8.712 9.056 -0.344 RESID 43 (S): N 117.527 117.527 115.924 1.603 RESID 43 (S): HA 5.220 5.220 5.304 -0.084 RESID 43 (S): CA 54.110 54.110 56.781 -2.671 RESID 43 (S): CB 64.091 64.091 65.642 -1.551 RESID 43 (S): H 8.828 8.828 9.153 -0.325 RESID 44 (C): N 120.721 120.721 122.734 -2.013 RESID 44 (C): HA 5.213 5.213 4.661 0.552 RESID 44 (C): CA 53.028 53.028 59.779 -6.752 RESID 44 (C): CB 36.825 36.825 26.215 10.610 RESID 44 (C): H 7.936 7.936 8.813 -0.877 RESID 45 (Q): N 124.614 124.614 125.318 -0.704 RESID 45 (Q): HA 4.644 4.644 4.637 0.007 RESID 45 (Q): CB 26.433 26.433 33.247 -6.814 RESID 45 (Q): H 9.892 9.892 9.209 0.683 RESID 46 (Q): N 120.933 120.933 119.823 1.110 RESID 46 (Q): HA 5.026 5.026 4.666 0.360 RESID 46 (Q): CB 25.665 25.665 29.189 -3.524 RESID 46 (Q): H 8.849 8.849 8.600 0.249 RESID 47 (P): HA 4.520 4.520 4.588 -0.068 RESID 47 (P): CA 60.407 60.407 62.450 -2.043 RESID 47 (P): CB 29.749 29.749 32.864 -3.115 RESID 48 (K): N 124.003 124.003 120.417 3.586 RESID 48 (K): HA 4.053 4.053 3.977 0.076 RESID 48 (K): CA 56.584 56.584 60.183 -3.599 RESID 48 (K): CB 30.564 30.564 32.115 -1.551 RESID 48 (K): H 8.931 8.931 8.719 0.212 RESID 49 (S): N 113.527 113.527 114.041 -0.514 RESID 49 (S): HA 3.995 3.995 4.135 -0.140 RESID 49 (S): CA 55.458 55.458 62.001 -6.543 RESID 49 (S): CB 61.270 61.270 62.392 -1.122 RESID 49 (S): H 8.702 8.702 8.196 0.506 RESID 50 (H): N 119.669 119.669 120.267 -0.598 RESID 50 (H): HA 4.327 4.327 4.406 -0.079 RESID 50 (H): CB 26.455 26.455 29.833 -3.378 RESID 50 (H): H 7.664 7.664 8.332 -0.668 RESID 51 (K): N 120.030 120.030 119.793 0.237 RESID 51 (K): HA 4.093 4.093 4.082 0.011 RESID 51 (K): CA 56.752 56.752 60.283 -3.531 RESID 51 (K): CB 30.381 30.381 32.568 -2.187 RESID 51 (K): H 7.825 7.825 8.236 -0.411 RESID 52 (I): N 118.914 118.914 119.803 -0.889 RESID 52 (I): HA 3.721 3.721 3.625 0.096 RESID 52 (I): CA 61.825 61.825 65.021 -3.196 RESID 52 (I): CB 35.006 35.006 37.683 -2.677 RESID 52 (I): H 8.223 8.223 7.988 0.235 RESID 53 (A): N 120.985 120.985 122.075 -1.090 RESID 53 (A): HA 3.956 3.956 3.895 0.061 RESID 53 (A): CA 53.143 53.143 55.521 -2.378 RESID 53 (A): CB 16.746 16.746 17.750 -1.004 RESID 53 (A): H 8.066 8.066 8.472 -0.406 RESID 54 (E): N 115.137 115.137 118.507 -3.370 RESID 54 (E): HA 3.933 3.933 3.958 -0.025 RESID 54 (E): CB 26.848 26.848 29.568 -2.720 RESID 54 (E): H 8.160 8.160 8.223 -0.063 RESID 55 (K): N 118.610 118.610 118.735 -0.125 RESID 55 (K): HA 4.156 4.156 4.083 0.073 RESID 55 (K): CA 56.427 56.427 59.211 -2.784 RESID 55 (K): H 7.732 7.732 8.060 -0.328 RESID 56 (I): N 119.173 119.173 121.089 -1.916 RESID 56 (I): HA 3.627 3.627 3.686 -0.059 RESID 56 (I): CA 62.898 62.898 65.329 -2.431 RESID 56 (I): CB 35.143 35.143 37.856 -2.713 RESID 56 (I): H 8.022 8.022 8.163 -0.141 RESID 57 (I): N 120.239 120.239 119.593 0.646 RESID 57 (I): HA 3.588 3.588 3.570 0.018 RESID 57 (I): CA 62.898 62.898 64.364 -1.466 RESID 57 (I): CB 35.037 35.037 36.019 -0.982 RESID 57 (I): H 8.370 8.370 8.229 0.141 RESID 58 (D): N 118.234 118.234 120.982 -2.748 RESID 58 (D): HA 4.412 4.412 4.319 0.093 RESID 58 (D): CA 54.174 54.174 58.016 -3.842 RESID 58 (D): CB 36.195 36.195 40.501 -4.306 RESID 58 (D): H 8.458 8.458 8.478 -0.020 RESID 59 (K): N 119.380 119.380 119.185 0.195 RESID 59 (K): HA 4.250 4.250 4.009 0.241 RESID 59 (K): CA 54.931 54.931 59.093 -4.162 RESID 59 (K): CB 30.061 30.061 32.468 -2.407 RESID 59 (K): H 7.928 7.928 8.082 -0.154 RESID 60 (A): N 123.604 123.604 121.961 1.643 RESID 60 (A): HA 3.985 3.985 4.135 -0.150 RESID 60 (A): CA 52.813 52.813 55.366 -2.553 RESID 60 (A): CB 15.797 15.797 18.509 -2.712 RESID 60 (A): H 8.699 8.699 8.268 0.431 RESID 61 (K): N 115.317 115.317 117.674 -2.357 RESID 61 (K): HA 4.018 4.018 4.153 -0.135 RESID 61 (K): CA 56.785 56.785 58.868 -2.083 RESID 61 (K): CB 30.507 30.507 32.326 -1.819 RESID 61 (K): H 8.361 8.361 8.239 0.122 RESID 62 (T): N 107.298 107.298 114.878 -7.580 RESID 62 (T): HA 4.368 4.368 4.239 0.129 RESID 62 (T): CA 60.427 60.427 65.441 -5.014 RESID 62 (T): CB 67.179 67.179 69.019 -1.841 RESID 62 (T): H 7.510 7.510 8.253 -0.743 RESID 63 (T): N 115.701 115.701 114.321 1.380 RESID 63 (T): HA 4.328 4.328 4.335 -0.007 RESID 63 (T): CA 61.695 61.695 62.715 -1.020 RESID 63 (T): CB 67.641 67.641 70.019 -2.378 RESID 63 (T): H 7.651 7.651 7.453 0.198 N HA C CA CB H RESID 3 (A): 1.069 0.065 ----- -2.292 -1.892 0.078 RESID 4 (C): -4.068 0.059 ----- -4.490 11.331 -0.099 RESID 5 (T): 3.080 -0.453 ----- -2.412 -1.182 0.542 RESID 6 (P): ----- -0.202 ----- -2.880 -1.946 ----- RESID 7 (L): -0.509 -0.560 ----- -1.407 -2.833 -0.288 RESID 8 (L): -2.797 -0.061 ----- -0.906 -2.777 0.734 RESID 9 (H): 2.115 0.019 ----- -1.742 -7.042 0.492 RESID 10 (D): -1.503 0.322 ----- -3.179 -0.962 -0.298 RESID 11 (C): 1.567 -0.172 ----- -3.854 13.503 -0.180 RESID 12 (S): -1.154 -0.356 ----- ----- -3.036 0.345 RESID 13 (H): 1.006 -0.183 ----- ----- -3.791 0.365 RESID 14 (D): -2.606 -0.265 ----- -2.688 -5.573 -0.568 RESID 15 (R): 2.544 0.433 ----- -4.721 -0.283 0.357 RESID 16 (H): -2.620 0.304 ----- -2.715 -4.292 0.088 RESID 17 (S): -2.429 -0.026 ----- -2.643 -0.901 -0.797 RESID 18 (C): -0.192 0.657 ----- -6.074 10.204 0.864 RESID 19 (C): -6.876 0.124 ----- -7.112 10.807 0.542 RESID 20 (R): -3.163 0.145 ----- -3.506 -1.388 -0.194 RESID 21 (G): 3.459 ----- ----- -1.879 ----- -0.140 RESID 22 (D): 2.265 -0.377 ----- -2.974 -5.260 0.003 RESID 23 (M): -0.745 -0.017 ----- -2.551 -4.269 0.434 RESID 24 (F): -2.225 -0.086 ----- 2.100 -2.978 -0.089 RESID 25 (K): 3.614 0.014 ----- -1.580 -2.520 0.904 RESID 26 (Y): 0.135 0.572 ----- -4.739 -4.221 0.461 RESID 27 (V): -1.552 -0.241 ----- -2.232 -3.439 0.046 RESID 28 (C): -2.266 0.047 ----- -5.845 10.756 -0.020 RESID 29 (D): 2.645 0.023 ----- -3.336 -5.774 -0.080 RESID 30 (C): 1.220 0.911 ----- -5.766 14.631 -0.190 RESID 31 (F): -0.045 0.222 ----- ----- -5.077 0.263 RESID 32 (Y): 2.048 -0.348 ----- -1.603 -4.181 0.067 RESID 33 (P): ----- 0.200 ----- -2.901 -0.751 ----- RESID 34 (E): -0.673 0.380 ----- -3.949 -3.143 -0.274 RESID 35 (G): 5.087 ----- ----- -2.561 ----- 0.505 RESID 36 (E): 0.459 0.016 ----- -2.699 -2.555 -0.261 RESID 37 (D): 2.207 -0.144 ----- -3.335 -4.533 0.266 RESID 38 (K): 0.036 -0.194 ----- -3.419 -4.293 -0.231 RESID 39 (T): 0.283 -0.437 ----- -2.325 -4.113 -0.203 RESID 40 (E): 0.223 -0.841 ----- -2.382 -3.805 -0.183 RESID 41 (V): -0.913 -0.234 ----- -3.204 -2.347 -0.253 RESID 42 (C): -3.998 0.237 ----- -5.514 15.265 -0.344 RESID 43 (S): 1.603 -0.084 ----- -2.671 -1.551 -0.325 RESID 44 (C): -2.013 0.552 ----- -6.752 10.610 -0.877 RESID 45 (Q): -0.704 0.007 ----- ----- -6.814 0.683 RESID 46 (Q): 1.110 0.360 ----- ----- -3.524 0.249 RESID 47 (P): ----- -0.068 ----- -2.043 -3.115 ----- RESID 48 (K): 3.586 0.076 ----- -3.599 -1.551 0.212 RESID 49 (S): -0.514 -0.140 ----- -6.543 -1.122 0.506 RESID 50 (H): -0.598 -0.079 ----- ----- -3.378 -0.668 RESID 51 (K): 0.237 0.011 ----- -3.531 -2.187 -0.411 RESID 52 (I): -0.889 0.096 ----- -3.196 -2.677 0.235 RESID 53 (A): -1.090 0.061 ----- -2.378 -1.004 -0.406 RESID 54 (E): -3.370 -0.025 ----- ----- -2.720 -0.063 RESID 55 (K): -0.125 0.073 ----- -2.784 ----- -0.328 RESID 56 (I): -1.916 -0.059 ----- -2.431 -2.713 -0.141 RESID 57 (I): 0.646 0.018 ----- -1.466 -0.982 0.141 RESID 58 (D): -2.748 0.093 ----- -3.842 -4.306 -0.020 RESID 59 (K): 0.195 0.241 ----- -4.162 -2.407 -0.154 RESID 60 (A): 1.643 -0.150 ----- -2.553 -2.712 0.431 RESID 61 (K): -2.357 -0.135 ----- -2.083 -1.819 0.122 RESID 62 (T): -7.580 0.129 ----- -5.014 -1.841 -0.743 RESID 63 (T): 1.380 -0.007 ----- -1.020 -2.378 0.198 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 59 Average Difference: 0.325 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 64 Average Difference: -0.017 +/- 0.297 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: 3.545 ppm Count: 55 Average Difference: 3.154 +/- 1.632 ppm DATA CS_STAT_INFO CB RMS: 5.497 ppm Count: 59 Average Difference: 0.938 +/- 5.463 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 59 Average Difference: -0.030 +/- 0.406 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 120.121 0.990 RESID 2 (K): HA 4.325 4.325 4.386 -0.061 RESID 2 (K): CA 53.663 53.663 56.542 -2.879 RESID 2 (K): CB 30.415 30.415 33.010 -2.595 RESID 2 (K): H 8.492 8.492 8.623 -0.131 RESID 3 (A): N 126.440 126.440 124.084 2.356 RESID 3 (A): HA 4.425 4.425 4.402 0.023 RESID 3 (A): CA 49.447 49.447 51.666 -2.219 RESID 3 (A): CB 16.905 16.905 19.627 -2.722 RESID 3 (A): H 8.357 8.357 7.730 0.627 RESID 4 (C): N 116.834 116.834 118.962 -2.128 RESID 4 (C): HA 4.903 4.903 4.626 0.277 RESID 4 (C): CA 51.793 51.793 55.995 -4.202 RESID 4 (C): CB 41.294 41.294 29.473 11.821 RESID 4 (C): H 8.145 8.145 8.283 -0.138 RESID 5 (T): N 121.220 121.220 118.215 3.005 RESID 5 (T): HA 4.481 4.481 4.772 -0.291 RESID 5 (T): CA 58.256 58.256 60.203 -1.947 RESID 5 (T): CB 67.043 67.043 68.544 -1.501 RESID 5 (T): H 9.070 9.070 8.629 0.441 RESID 6 (P): HA 4.252 4.252 4.470 -0.218 RESID 6 (P): CA 59.239 59.239 62.328 -3.089 RESID 6 (P): CB 30.529 30.529 32.351 -1.822 RESID 7 (L): N 119.270 119.270 120.106 -0.836 RESID 7 (L): HA 3.256 3.256 3.914 -0.658 RESID 7 (L): CA 54.060 54.060 55.307 -1.247 RESID 7 (L): CB 39.206 39.206 42.226 -3.020 RESID 7 (L): H 7.797 7.797 7.955 -0.158 RESID 8 (L): N 119.586 119.586 121.677 -2.091 RESID 8 (L): HA 3.822 3.822 3.894 -0.072 RESID 8 (L): CA 54.923 54.923 55.802 -0.879 RESID 8 (L): CB 36.602 36.602 39.490 -2.888 RESID 8 (L): H 9.465 9.465 8.718 0.747 RESID 9 (H): N 117.507 117.507 116.593 0.914 RESID 9 (H): HA 4.746 4.746 4.734 0.012 RESID 9 (H): CA 52.427 52.427 54.420 -1.993 RESID 9 (H): CB 27.108 27.108 33.704 -6.596 RESID 9 (H): H 8.159 8.159 8.013 0.146 RESID 10 (D): N 119.492 119.492 122.035 -2.543 RESID 10 (D): HA 4.883 4.883 4.657 0.226 RESID 10 (D): CA 52.338 52.338 55.487 -3.149 RESID 10 (D): CB 39.470 39.470 40.499 -1.029 RESID 10 (D): H 8.341 8.341 8.584 -0.243 RESID 11 (C): N 121.767 121.767 119.806 1.961 RESID 11 (C): HA 5.129 5.129 4.918 0.211 RESID 11 (C): CA 52.756 52.756 57.051 -4.295 RESID 11 (C): CB 42.236 42.236 28.725 13.511 RESID 11 (C): H 8.017 8.017 8.227 -0.210 RESID 12 (S): N 118.618 118.618 119.267 -0.649 RESID 12 (S): HA 3.759 3.759 4.109 -0.350 RESID 12 (S): CB 59.972 59.972 62.812 -2.840 RESID 12 (S): H 8.844 8.844 8.364 0.480 RESID 13 (H): N 117.166 117.166 116.182 0.984 RESID 13 (H): HA 4.622 4.622 4.637 -0.015 RESID 13 (H): CB 25.453 25.453 29.343 -3.890 RESID 13 (H): H 8.547 8.547 8.231 0.316 RESID 14 (D): N 117.382 117.382 119.848 -2.466 RESID 14 (D): HA 4.691 4.691 4.894 -0.203 RESID 14 (D): CA 51.192 51.192 53.989 -2.797 RESID 14 (D): CB 36.424 36.424 41.669 -5.245 RESID 14 (D): H 7.224 7.224 7.864 -0.640 RESID 15 (R): N 124.498 124.498 121.573 2.925 RESID 15 (R): HA 4.717 4.717 4.282 0.435 RESID 15 (R): CA 53.533 53.533 58.779 -5.246 RESID 15 (R): CB 30.392 30.392 30.807 -0.415 RESID 15 (R): H 9.004 9.004 8.397 0.607 RESID 16 (H): N 116.269 116.269 117.388 -1.119 RESID 16 (H): HA 5.068 5.068 4.733 0.335 RESID 16 (H): CA 52.475 52.475 55.435 -2.960 RESID 16 (H): CB 25.676 25.676 29.199 -3.523 RESID 16 (H): H 8.528 8.528 8.383 0.144 RESID 17 (S): N 112.719 112.719 115.541 -2.822 RESID 17 (S): HA 4.493 4.493 4.530 -0.037 RESID 17 (S): CA 56.591 56.591 59.691 -3.100 RESID 17 (S): CB 62.736 62.736 63.856 -1.120 RESID 17 (S): H 7.503 7.503 8.288 -0.785 RESID 18 (C): N 122.070 122.070 120.384 1.686 RESID 18 (C): HA 5.074 5.074 4.419 0.655 RESID 18 (C): CA 54.574 54.574 60.133 -5.559 RESID 18 (C): CB 36.825 36.825 27.367 9.458 RESID 18 (C): H 8.651 8.651 7.929 0.722 RESID 19 (C): N 118.243 118.243 122.371 -4.128 RESID 19 (C): HA 4.520 4.520 4.443 0.077 RESID 19 (C): CA 52.548 52.548 59.226 -6.678 RESID 19 (C): CB 39.390 39.390 27.873 11.517 RESID 19 (C): H 8.936 8.936 8.269 0.667 RESID 20 (R): N 116.858 116.858 123.142 -6.284 RESID 20 (R): HA 4.099 4.099 4.058 0.041 RESID 20 (R): CA 53.005 53.005 56.511 -3.506 RESID 20 (R): CB 29.629 29.629 31.239 -1.610 RESID 20 (R): H 8.136 8.136 8.420 -0.284 RESID 21 (G): N 110.611 110.611 108.271 2.340 RESID 21 (G): CA 41.796 41.796 43.925 -2.129 RESID 21 (G): H 7.569 7.569 7.951 -0.382 RESID 22 (D): N 121.161 121.161 119.143 2.018 RESID 22 (D): HA 4.335 4.335 4.652 -0.317 RESID 22 (D): CA 53.663 53.663 56.535 -2.872 RESID 22 (D): CB 36.384 36.384 41.051 -4.667 RESID 22 (D): H 8.674 8.674 8.702 -0.028 RESID 23 (M): N 114.811 114.811 115.779 -0.968 RESID 23 (M): HA 4.218 4.218 4.273 -0.055 RESID 23 (M): CA 53.190 53.190 55.669 -2.479 RESID 23 (M): CB 30.586 30.586 34.960 -4.374 RESID 23 (M): H 8.333 8.333 7.867 0.467 RESID 24 (F): N 116.019 116.019 117.734 -1.715 RESID 24 (F): HA 4.827 4.827 4.685 0.142 RESID 24 (F): CA 58.541 58.541 56.833 1.708 RESID 24 (F): CB 38.796 38.796 41.581 -2.785 RESID 24 (F): H 7.821 7.821 7.882 -0.061 RESID 25 (K): N 123.768 123.768 122.804 0.964 RESID 25 (K): HA 4.046 4.046 3.825 0.221 RESID 25 (K): CA 54.638 54.638 56.849 -2.211 RESID 25 (K): CB 31.077 31.077 32.949 -1.872 RESID 25 (K): H 9.119 9.119 8.396 0.723 RESID 26 (Y): N 123.059 123.059 117.854 5.205 RESID 26 (Y): HA 4.999 4.999 4.482 0.517 RESID 26 (Y): CA 53.820 53.820 57.937 -4.117 RESID 26 (Y): CB 34.741 34.741 39.195 -4.454 RESID 26 (Y): H 7.884 7.884 7.372 0.512 RESID 27 (V): N 116.468 116.468 118.772 -2.304 RESID 27 (V): HA 4.371 4.371 4.577 -0.206 RESID 27 (V): CA 57.515 57.515 59.255 -1.740 RESID 27 (V): CB 31.945 31.945 36.047 -4.102 RESID 27 (V): H 9.012 9.012 9.068 -0.056 RESID 28 (C): N 124.932 124.932 127.340 -2.408 RESID 28 (C): HA 4.754 4.754 4.711 0.043 RESID 28 (C): CA 52.200 52.200 57.860 -5.660 RESID 28 (C): CB 37.787 37.787 27.361 10.426 RESID 28 (C): H 8.874 8.874 8.846 0.028 RESID 29 (D): N 131.592 131.592 129.210 2.382 RESID 29 (D): HA 4.945 4.945 4.833 0.112 RESID 29 (D): CA 50.056 50.056 53.224 -3.168 RESID 29 (D): CB 38.469 38.469 43.663 -5.194 RESID 29 (D): H 8.603 8.603 8.624 -0.021 RESID 30 (C): N 122.694 122.694 121.316 1.378 RESID 30 (C): HA 5.803 5.803 4.671 1.132 RESID 30 (C): CA 52.389 52.389 58.241 -5.852 RESID 30 (C): CB 43.933 43.933 29.019 14.914 RESID 30 (C): H 8.480 8.480 8.539 -0.059 RESID 31 (F): N 121.135 121.135 120.953 0.182 RESID 31 (F): HA 4.787 4.787 4.630 0.157 RESID 31 (F): CB 38.328 38.328 42.926 -4.598 RESID 31 (F): H 9.062 9.062 8.695 0.367 RESID 32 (Y): N 120.021 120.021 116.420 3.601 RESID 32 (Y): HA 4.990 4.990 5.365 -0.375 RESID 32 (Y): CA 52.739 52.739 54.657 -1.917 RESID 32 (Y): CB 35.482 35.482 39.868 -4.386 RESID 32 (Y): H 8.614 8.614 8.564 0.050 RESID 33 (P): HA 4.500 4.500 4.405 0.095 RESID 33 (P): CA 60.489 60.489 63.296 -2.807 RESID 33 (P): CB 29.653 29.653 30.388 -0.735 RESID 34 (E): N 119.222 119.222 118.598 0.624 RESID 34 (E): HA 4.345 4.345 3.987 0.358 RESID 34 (E): CA 53.697 53.697 57.604 -3.907 RESID 34 (E): CB 26.059 26.059 28.654 -2.595 RESID 34 (E): H 8.516 8.516 8.706 -0.190 RESID 35 (G): N 109.836 109.836 104.638 5.198 RESID 35 (G): CA 42.419 42.419 44.797 -2.378 RESID 35 (G): H 8.209 8.209 7.495 0.714 RESID 36 (E): N 119.666 119.666 120.277 -0.611 RESID 36 (E): HA 4.225 4.225 3.646 0.579 RESID 36 (E): CA 53.566 53.566 56.825 -3.259 RESID 36 (E): CB 26.170 26.170 29.372 -3.202 RESID 36 (E): H 8.190 8.190 8.501 -0.311 RESID 37 (D): N 117.788 117.788 119.307 -1.519 RESID 37 (D): HA 4.530 4.530 4.619 -0.089 RESID 37 (D): CA 50.834 50.834 54.343 -3.509 RESID 37 (D): CB 36.123 36.123 40.709 -4.586 RESID 37 (D): H 8.305 8.305 8.406 -0.101 RESID 38 (K): N 119.545 119.545 119.274 0.271 RESID 38 (K): HA 4.466 4.466 4.563 -0.097 RESID 38 (K): CA 53.348 53.348 56.537 -3.189 RESID 38 (K): CB 30.614 30.614 34.743 -4.129 RESID 38 (K): H 7.950 7.950 7.535 0.415 RESID 39 (T): N 115.195 115.195 115.674 -0.479 RESID 39 (T): HA 4.323 4.323 4.629 -0.306 RESID 39 (T): CA 59.508 59.508 61.977 -2.470 RESID 39 (T): CB 67.653 67.653 71.756 -4.103 RESID 39 (T): H 7.888 7.888 8.157 -0.269 RESID 40 (E): N 124.664 124.664 125.871 -1.207 RESID 40 (E): HA 3.966 3.966 4.853 -0.887 RESID 40 (E): CA 53.029 53.029 56.284 -3.255 RESID 40 (E): CB 26.467 26.467 29.943 -3.476 RESID 40 (E): H 8.345 8.345 8.673 -0.328 RESID 41 (V): N 124.551 124.551 126.125 -1.574 RESID 41 (V): HA 4.101 4.101 4.249 -0.148 RESID 41 (V): CA 58.395 58.395 61.457 -3.062 RESID 41 (V): CB 30.895 30.895 32.677 -1.782 RESID 41 (V): H 8.377 8.377 8.792 -0.415 RESID 42 (C): N 122.732 122.732 126.619 -3.887 RESID 42 (C): HA 5.755 5.755 5.528 0.227 RESID 42 (C): CA 51.844 51.844 57.284 -5.440 RESID 42 (C): CB 46.480 46.480 30.797 15.683 RESID 42 (C): H 8.712 8.712 8.854 -0.142 RESID 43 (S): N 117.527 117.527 115.547 1.980 RESID 43 (S): HA 5.220 5.220 5.330 -0.110 RESID 43 (S): CA 54.110 54.110 56.700 -2.590 RESID 43 (S): CB 64.091 64.091 66.178 -2.087 RESID 43 (S): H 8.828 8.828 9.208 -0.380 RESID 44 (C): N 120.721 120.721 123.105 -2.384 RESID 44 (C): HA 5.213 5.213 4.652 0.561 RESID 44 (C): CA 53.028 53.028 59.932 -6.904 RESID 44 (C): CB 36.825 36.825 26.207 10.618 RESID 44 (C): H 7.936 7.936 8.785 -0.849 RESID 45 (Q): N 124.614 124.614 124.974 -0.360 RESID 45 (Q): HA 4.644 4.644 4.649 -0.005 RESID 45 (Q): CB 26.433 26.433 33.795 -7.362 RESID 45 (Q): H 9.892 9.892 9.152 0.740 RESID 46 (Q): N 120.933 120.933 120.094 0.839 RESID 46 (Q): HA 5.026 5.026 4.737 0.289 RESID 46 (Q): CB 25.665 25.665 29.915 -4.250 RESID 46 (Q): H 8.849 8.849 8.561 0.288 RESID 47 (P): HA 4.520 4.520 4.536 -0.016 RESID 47 (P): CA 60.407 60.407 62.352 -1.946 RESID 47 (P): CB 29.749 29.749 32.700 -2.950 RESID 48 (K): N 124.003 124.003 120.755 3.248 RESID 48 (K): HA 4.053 4.053 3.983 0.070 RESID 48 (K): CA 56.584 56.584 59.877 -3.293 RESID 48 (K): CB 30.564 30.564 31.940 -1.376 RESID 48 (K): H 8.931 8.931 8.802 0.129 RESID 49 (S): N 113.527 113.527 114.342 -0.815 RESID 49 (S): HA 3.995 3.995 4.206 -0.211 RESID 49 (S): CA 55.458 55.458 62.510 -7.052 RESID 49 (S): CB 61.270 61.270 62.480 -1.210 RESID 49 (S): H 8.702 8.702 8.212 0.490 RESID 50 (H): N 119.669 119.669 121.247 -1.578 RESID 50 (H): HA 4.327 4.327 4.374 -0.047 RESID 50 (H): CB 26.455 26.455 29.855 -3.400 RESID 50 (H): H 7.664 7.664 8.356 -0.692 RESID 51 (K): N 120.030 120.030 119.614 0.416 RESID 51 (K): HA 4.093 4.093 4.179 -0.086 RESID 51 (K): CA 56.752 56.752 58.718 -1.966 RESID 51 (K): CB 30.381 30.381 32.120 -1.739 RESID 51 (K): H 7.825 7.825 8.203 -0.378 RESID 52 (I): N 118.914 118.914 120.094 -1.180 RESID 52 (I): HA 3.721 3.721 3.640 0.081 RESID 52 (I): CA 61.825 61.825 65.248 -3.423 RESID 52 (I): CB 35.006 35.006 37.605 -2.599 RESID 52 (I): H 8.223 8.223 8.020 0.203 RESID 53 (A): N 120.985 120.985 121.577 -0.592 RESID 53 (A): HA 3.956 3.956 3.886 0.070 RESID 53 (A): CA 53.143 53.143 55.541 -2.398 RESID 53 (A): CB 16.746 16.746 17.738 -0.992 RESID 53 (A): H 8.066 8.066 8.539 -0.473 RESID 54 (E): N 115.137 115.137 118.195 -3.058 RESID 54 (E): HA 3.933 3.933 3.944 -0.011 RESID 54 (E): CB 26.848 26.848 29.511 -2.663 RESID 54 (E): H 8.160 8.160 8.043 0.117 RESID 55 (K): N 118.610 118.610 120.092 -1.482 RESID 55 (K): HA 4.156 4.156 4.096 0.060 RESID 55 (K): CA 56.427 56.427 59.019 -2.592 RESID 55 (K): H 7.732 7.732 7.967 -0.235 RESID 56 (I): N 119.173 119.173 121.147 -1.974 RESID 56 (I): HA 3.627 3.627 3.647 -0.020 RESID 56 (I): CA 62.898 62.898 65.652 -2.754 RESID 56 (I): CB 35.143 35.143 37.794 -2.651 RESID 56 (I): H 8.022 8.022 8.174 -0.152 RESID 57 (I): N 120.239 120.239 119.962 0.277 RESID 57 (I): HA 3.588 3.588 3.590 -0.002 RESID 57 (I): CA 62.898 62.898 63.925 -1.026 RESID 57 (I): CB 35.037 35.037 36.141 -1.103 RESID 57 (I): H 8.370 8.370 8.173 0.197 RESID 58 (D): N 118.234 118.234 120.722 -2.488 RESID 58 (D): HA 4.412 4.412 4.362 0.050 RESID 58 (D): CA 54.174 54.174 58.310 -4.136 RESID 58 (D): CB 36.195 36.195 40.580 -4.385 RESID 58 (D): H 8.458 8.458 8.435 0.023 RESID 59 (K): N 119.380 119.380 119.053 0.327 RESID 59 (K): HA 4.250 4.250 4.029 0.221 RESID 59 (K): CA 54.931 54.931 58.934 -4.003 RESID 59 (K): CB 30.061 30.061 32.436 -2.375 RESID 59 (K): H 7.928 7.928 7.959 -0.031 RESID 60 (A): N 123.604 123.604 122.087 1.517 RESID 60 (A): HA 3.985 3.985 4.042 -0.057 RESID 60 (A): CA 52.813 52.813 54.837 -2.024 RESID 60 (A): CB 15.797 15.797 18.900 -3.103 RESID 60 (A): H 8.699 8.699 8.463 0.236 RESID 61 (K): N 115.317 115.317 119.179 -3.862 RESID 61 (K): HA 4.018 4.018 4.041 -0.023 RESID 61 (K): CA 56.785 56.785 58.379 -1.594 RESID 61 (K): CB 30.507 30.507 32.564 -2.057 RESID 61 (K): H 8.361 8.361 8.202 0.159 RESID 62 (T): N 107.298 107.298 109.562 -2.264 RESID 62 (T): HA 4.368 4.368 4.029 0.339 RESID 62 (T): CA 60.427 60.427 64.034 -3.607 RESID 62 (T): CB 67.179 67.179 67.253 -0.074 RESID 62 (T): H 7.510 7.510 8.501 -0.991 RESID 63 (T): N 115.701 115.701 114.499 1.202 RESID 63 (T): HA 4.328 4.328 4.328 0.000 RESID 63 (T): CA 61.695 61.695 63.708 -2.013 RESID 63 (T): CB 67.641 67.641 69.514 -1.873 RESID 63 (T): H 7.651 7.651 8.308 -0.657 N HA C CA CB H RESID 3 (A): 2.356 0.023 ----- -2.219 -2.722 0.627 RESID 4 (C): -2.128 0.277 ----- -4.202 11.821 -0.138 RESID 5 (T): 3.005 -0.291 ----- -1.947 -1.501 0.441 RESID 6 (P): ----- -0.218 ----- -3.089 -1.822 ----- RESID 7 (L): -0.836 -0.658 ----- -1.247 -3.020 -0.158 RESID 8 (L): -2.091 -0.072 ----- -0.879 -2.888 0.747 RESID 9 (H): 0.914 0.012 ----- -1.993 -6.596 0.146 RESID 10 (D): -2.543 0.226 ----- -3.149 -1.029 -0.243 RESID 11 (C): 1.961 0.211 ----- -4.295 13.511 -0.210 RESID 12 (S): -0.649 -0.350 ----- ----- -2.840 0.480 RESID 13 (H): 0.984 -0.015 ----- ----- -3.890 0.316 RESID 14 (D): -2.466 -0.203 ----- -2.797 -5.245 -0.640 RESID 15 (R): 2.925 0.435 ----- -5.246 -0.415 0.607 RESID 16 (H): -1.119 0.335 ----- -2.960 -3.523 0.144 RESID 17 (S): -2.822 -0.037 ----- -3.100 -1.120 -0.785 RESID 18 (C): 1.686 0.655 ----- -5.559 9.458 0.722 RESID 19 (C): -4.128 0.077 ----- -6.678 11.517 0.667 RESID 20 (R): -6.284 0.041 ----- -3.506 -1.610 -0.284 RESID 21 (G): 2.340 ----- ----- -2.129 ----- -0.382 RESID 22 (D): 2.018 -0.317 ----- -2.872 -4.667 -0.028 RESID 23 (M): -0.968 -0.055 ----- -2.479 -4.374 0.467 RESID 24 (F): -1.715 0.142 ----- 1.708 -2.785 -0.061 RESID 25 (K): 0.964 0.221 ----- -2.211 -1.872 0.723 RESID 26 (Y): 5.205 0.517 ----- -4.117 -4.454 0.512 RESID 27 (V): -2.304 -0.206 ----- -1.740 -4.102 -0.056 RESID 28 (C): -2.408 0.043 ----- -5.660 10.426 0.028 RESID 29 (D): 2.382 0.112 ----- -3.168 -5.194 -0.021 RESID 30 (C): 1.378 1.132 ----- -5.852 14.914 -0.059 RESID 31 (F): 0.182 0.157 ----- ----- -4.598 0.367 RESID 32 (Y): 3.601 -0.375 ----- -1.917 -4.386 0.050 RESID 33 (P): ----- 0.095 ----- -2.807 -0.735 ----- RESID 34 (E): 0.624 0.358 ----- -3.907 -2.595 -0.190 RESID 35 (G): 5.198 ----- ----- -2.378 ----- 0.714 RESID 36 (E): -0.611 0.579 ----- -3.259 -3.202 -0.311 RESID 37 (D): -1.519 -0.089 ----- -3.509 -4.586 -0.101 RESID 38 (K): 0.271 -0.097 ----- -3.189 -4.129 0.415 RESID 39 (T): -0.479 -0.306 ----- -2.470 -4.103 -0.269 RESID 40 (E): -1.207 -0.887 ----- -3.255 -3.476 -0.328 RESID 41 (V): -1.574 -0.148 ----- -3.062 -1.782 -0.415 RESID 42 (C): -3.887 0.227 ----- -5.440 15.683 -0.142 RESID 43 (S): 1.980 -0.110 ----- -2.590 -2.087 -0.380 RESID 44 (C): -2.384 0.561 ----- -6.904 10.618 -0.849 RESID 45 (Q): -0.360 -0.005 ----- ----- -7.362 0.740 RESID 46 (Q): 0.839 0.289 ----- ----- -4.250 0.288 RESID 47 (P): ----- -0.016 ----- -1.946 -2.950 ----- RESID 48 (K): 3.248 0.070 ----- -3.293 -1.376 0.129 RESID 49 (S): -0.815 -0.211 ----- -7.052 -1.210 0.490 RESID 50 (H): -1.578 -0.047 ----- ----- -3.400 -0.692 RESID 51 (K): 0.416 -0.086 ----- -1.966 -1.739 -0.378 RESID 52 (I): -1.180 0.081 ----- -3.423 -2.599 0.203 RESID 53 (A): -0.592 0.070 ----- -2.398 -0.992 -0.473 RESID 54 (E): -3.058 -0.011 ----- ----- -2.663 0.117 RESID 55 (K): -1.482 0.060 ----- -2.592 ----- -0.235 RESID 56 (I): -1.974 -0.020 ----- -2.754 -2.651 -0.152 RESID 57 (I): 0.277 -0.002 ----- -1.026 -1.103 0.197 RESID 58 (D): -2.488 0.050 ----- -4.136 -4.385 0.023 RESID 59 (K): 0.327 0.221 ----- -4.003 -2.375 -0.031 RESID 60 (A): 1.517 -0.057 ----- -2.024 -3.103 0.236 RESID 61 (K): -3.862 -0.023 ----- -1.594 -2.057 0.159 RESID 62 (T): -2.264 0.339 ----- -3.607 -0.074 -0.991 RESID 63 (T): 1.202 0.000 ----- -2.013 -1.873 -0.657 DATA CS_STAT_INFO N RMS: 2.311 ppm Count: 59 Average Difference: 0.254 +/- 2.317 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 64 Average Difference: -0.048 +/- 0.307 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: 3.508 ppm Count: 55 Average Difference: 3.141 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 5.517 ppm Count: 59 Average Difference: 0.884 +/- 5.492 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 59 Average Difference: -0.016 +/- 0.433 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 120.407 0.704 RESID 2 (K): HA 4.325 4.325 4.555 -0.230 RESID 2 (K): CA 53.663 53.663 56.099 -2.436 RESID 2 (K): CB 30.415 30.415 34.889 -4.474 RESID 2 (K): H 8.492 8.492 8.762 -0.270 RESID 3 (A): N 126.440 126.440 125.816 0.624 RESID 3 (A): HA 4.425 4.425 4.475 -0.050 RESID 3 (A): CA 49.447 49.447 51.947 -2.500 RESID 3 (A): CB 16.905 16.905 19.457 -2.553 RESID 3 (A): H 8.357 8.357 8.390 -0.033 RESID 4 (C): N 116.834 116.834 121.004 -4.170 RESID 4 (C): HA 4.903 4.903 4.614 0.289 RESID 4 (C): CA 51.793 51.793 58.516 -6.723 RESID 4 (C): CB 41.294 41.294 29.221 12.073 RESID 4 (C): H 8.145 8.145 8.507 -0.362 RESID 5 (T): N 121.220 121.220 119.775 1.445 RESID 5 (T): HA 4.481 4.481 4.571 -0.090 RESID 5 (T): CA 58.256 58.256 60.255 -1.999 RESID 5 (T): CB 67.043 67.043 69.425 -2.382 RESID 5 (T): H 9.070 9.070 8.537 0.533 RESID 6 (P): HA 4.252 4.252 4.325 -0.073 RESID 6 (P): CA 59.239 59.239 62.265 -3.026 RESID 6 (P): CB 30.529 30.529 32.315 -1.786 RESID 7 (L): N 119.270 119.270 119.430 -0.160 RESID 7 (L): HA 3.256 3.256 3.898 -0.642 RESID 7 (L): CA 54.060 54.060 55.778 -1.718 RESID 7 (L): CB 39.206 39.206 42.315 -3.109 RESID 7 (L): H 7.797 7.797 7.521 0.276 RESID 8 (L): N 119.586 119.586 122.153 -2.567 RESID 8 (L): HA 3.822 3.822 4.043 -0.221 RESID 8 (L): CA 54.923 54.923 55.573 -0.650 RESID 8 (L): CB 36.602 36.602 39.373 -2.771 RESID 8 (L): H 9.465 9.465 8.476 0.989 RESID 9 (H): N 117.507 117.507 115.854 1.653 RESID 9 (H): HA 4.746 4.746 4.778 -0.032 RESID 9 (H): CA 52.427 52.427 54.595 -2.168 RESID 9 (H): CB 27.108 27.108 33.861 -6.753 RESID 9 (H): H 8.159 8.159 7.671 0.488 RESID 10 (D): N 119.492 119.492 121.004 -1.512 RESID 10 (D): HA 4.883 4.883 4.769 0.114 RESID 10 (D): CA 52.338 52.338 55.869 -3.531 RESID 10 (D): CB 39.470 39.470 40.759 -1.289 RESID 10 (D): H 8.341 8.341 8.590 -0.249 RESID 11 (C): N 121.767 121.767 120.494 1.273 RESID 11 (C): HA 5.129 5.129 4.905 0.224 RESID 11 (C): CA 52.756 52.756 57.291 -4.535 RESID 11 (C): CB 42.236 42.236 28.679 13.557 RESID 11 (C): H 8.017 8.017 8.292 -0.275 RESID 12 (S): N 118.618 118.618 118.943 -0.325 RESID 12 (S): HA 3.759 3.759 4.177 -0.418 RESID 12 (S): CB 59.972 59.972 63.065 -3.093 RESID 12 (S): H 8.844 8.844 8.431 0.413 RESID 13 (H): N 117.166 117.166 116.460 0.706 RESID 13 (H): HA 4.622 4.622 4.680 -0.058 RESID 13 (H): CB 25.453 25.453 30.243 -4.790 RESID 13 (H): H 8.547 8.547 8.187 0.360 RESID 14 (D): N 117.382 117.382 118.751 -1.369 RESID 14 (D): HA 4.691 4.691 4.913 -0.222 RESID 14 (D): CA 51.192 51.192 54.438 -3.246 RESID 14 (D): CB 36.424 36.424 43.179 -6.755 RESID 14 (D): H 7.224 7.224 7.834 -0.610 RESID 15 (R): N 124.498 124.498 122.882 1.616 RESID 15 (R): HA 4.717 4.717 4.311 0.406 RESID 15 (R): CA 53.533 53.533 57.599 -4.066 RESID 15 (R): CB 30.392 30.392 30.774 -0.382 RESID 15 (R): H 9.004 9.004 8.635 0.369 RESID 16 (H): N 116.269 116.269 114.865 1.404 RESID 16 (H): HA 5.068 5.068 4.783 0.285 RESID 16 (H): CA 52.475 52.475 55.834 -3.359 RESID 16 (H): CB 25.676 25.676 29.681 -4.005 RESID 16 (H): H 8.528 8.528 8.415 0.113 RESID 17 (S): N 112.719 112.719 115.413 -2.694 RESID 17 (S): HA 4.493 4.493 4.475 0.018 RESID 17 (S): CA 56.591 56.591 59.470 -2.879 RESID 17 (S): CB 62.736 62.736 64.627 -1.891 RESID 17 (S): H 7.503 7.503 7.840 -0.337 RESID 18 (C): N 122.070 122.070 120.673 1.397 RESID 18 (C): HA 5.074 5.074 4.560 0.514 RESID 18 (C): CA 54.574 54.574 59.191 -4.617 RESID 18 (C): CB 36.825 36.825 26.595 10.230 RESID 18 (C): H 8.651 8.651 8.081 0.570 RESID 19 (C): N 118.243 118.243 124.283 -6.040 RESID 19 (C): HA 4.520 4.520 4.514 0.006 RESID 19 (C): CA 52.548 52.548 58.964 -6.416 RESID 19 (C): CB 39.390 39.390 28.915 10.475 RESID 19 (C): H 8.936 8.936 8.485 0.451 RESID 20 (R): N 116.858 116.858 121.115 -4.257 RESID 20 (R): HA 4.099 4.099 4.189 -0.090 RESID 20 (R): CA 53.005 53.005 56.576 -3.571 RESID 20 (R): CB 29.629 29.629 31.426 -1.797 RESID 20 (R): H 8.136 8.136 8.590 -0.454 RESID 21 (G): N 110.611 110.611 107.972 2.639 RESID 21 (G): CA 41.796 41.796 43.851 -2.055 RESID 21 (G): H 7.569 7.569 7.995 -0.426 RESID 22 (D): N 121.161 121.161 121.286 -0.125 RESID 22 (D): HA 4.335 4.335 4.328 0.007 RESID 22 (D): CA 53.663 53.663 56.745 -3.082 RESID 22 (D): CB 36.384 36.384 40.795 -4.411 RESID 22 (D): H 8.674 8.674 8.639 0.035 RESID 23 (M): N 114.811 114.811 115.671 -0.860 RESID 23 (M): HA 4.218 4.218 4.061 0.157 RESID 23 (M): CA 53.190 53.190 56.369 -3.179 RESID 23 (M): CB 30.586 30.586 34.123 -3.537 RESID 23 (M): H 8.333 8.333 8.046 0.287 RESID 24 (F): N 116.019 116.019 114.899 1.120 RESID 24 (F): HA 4.827 4.827 4.546 0.281 RESID 24 (F): CA 58.541 58.541 56.083 2.458 RESID 24 (F): CB 38.796 38.796 41.324 -2.528 RESID 24 (F): H 7.821 7.821 7.292 0.529 RESID 25 (K): N 123.768 123.768 121.554 2.214 RESID 25 (K): HA 4.046 4.046 4.168 -0.122 RESID 25 (K): CA 54.638 54.638 56.083 -1.445 RESID 25 (K): CB 31.077 31.077 33.698 -2.621 RESID 25 (K): H 9.119 9.119 8.460 0.659 RESID 26 (Y): N 123.059 123.059 123.801 -0.742 RESID 26 (Y): HA 4.999 4.999 4.592 0.407 RESID 26 (Y): CA 53.820 53.820 58.264 -4.444 RESID 26 (Y): CB 34.741 34.741 39.280 -4.539 RESID 26 (Y): H 7.884 7.884 7.504 0.380 RESID 27 (V): N 116.468 116.468 118.883 -2.415 RESID 27 (V): HA 4.371 4.371 4.416 -0.045 RESID 27 (V): CA 57.515 57.515 59.766 -2.251 RESID 27 (V): CB 31.945 31.945 36.933 -4.988 RESID 27 (V): H 9.012 9.012 9.064 -0.052 RESID 28 (C): N 124.932 124.932 122.684 2.248 RESID 28 (C): HA 4.754 4.754 4.729 0.025 RESID 28 (C): CA 52.200 52.200 58.004 -5.804 RESID 28 (C): CB 37.787 37.787 26.434 11.353 RESID 28 (C): H 8.874 8.874 8.826 0.048 RESID 29 (D): N 131.592 131.592 129.453 2.139 RESID 29 (D): HA 4.945 4.945 4.779 0.166 RESID 29 (D): CA 50.056 50.056 53.533 -3.477 RESID 29 (D): CB 38.469 38.469 43.099 -4.630 RESID 29 (D): H 8.603 8.603 8.674 -0.071 RESID 30 (C): N 122.694 122.694 121.581 1.113 RESID 30 (C): HA 5.803 5.803 4.865 0.938 RESID 30 (C): CA 52.389 52.389 58.314 -5.925 RESID 30 (C): CB 43.933 43.933 28.922 15.011 RESID 30 (C): H 8.480 8.480 8.461 0.019 RESID 31 (F): N 121.135 121.135 119.463 1.672 RESID 31 (F): HA 4.787 4.787 4.518 0.269 RESID 31 (F): CB 38.328 38.328 43.311 -4.983 RESID 31 (F): H 9.062 9.062 8.506 0.556 RESID 32 (Y): N 120.021 120.021 120.800 -0.779 RESID 32 (Y): HA 4.990 4.990 4.978 0.012 RESID 32 (Y): CA 52.739 52.739 54.421 -1.682 RESID 32 (Y): CB 35.482 35.482 37.665 -2.183 RESID 32 (Y): H 8.614 8.614 8.733 -0.119 RESID 33 (P): HA 4.500 4.500 4.326 0.174 RESID 33 (P): CA 60.489 60.489 63.157 -2.668 RESID 33 (P): CB 29.653 29.653 30.433 -0.780 RESID 34 (E): N 119.222 119.222 119.382 -0.160 RESID 34 (E): HA 4.345 4.345 3.989 0.356 RESID 34 (E): CA 53.697 53.697 57.447 -3.751 RESID 34 (E): CB 26.059 26.059 28.832 -2.773 RESID 34 (E): H 8.516 8.516 8.645 -0.129 RESID 35 (G): N 109.836 109.836 105.664 4.172 RESID 35 (G): CA 42.419 42.419 45.228 -2.809 RESID 35 (G): H 8.209 8.209 7.543 0.666 RESID 36 (E): N 119.666 119.666 123.021 -3.355 RESID 36 (E): HA 4.225 4.225 4.082 0.143 RESID 36 (E): CA 53.566 53.566 58.692 -5.126 RESID 36 (E): CB 26.170 26.170 29.779 -3.609 RESID 36 (E): H 8.190 8.190 8.703 -0.513 RESID 37 (D): N 117.788 117.788 116.534 1.254 RESID 37 (D): HA 4.530 4.530 4.682 -0.152 RESID 37 (D): CA 50.834 50.834 54.712 -3.877 RESID 37 (D): CB 36.123 36.123 40.189 -4.066 RESID 37 (D): H 8.305 8.305 8.575 -0.270 RESID 38 (K): N 119.545 119.545 118.736 0.809 RESID 38 (K): HA 4.466 4.466 4.552 -0.086 RESID 38 (K): CA 53.348 53.348 57.114 -3.766 RESID 38 (K): CB 30.614 30.614 34.686 -4.072 RESID 38 (K): H 7.950 7.950 7.679 0.271 RESID 39 (T): N 115.195 115.195 114.963 0.232 RESID 39 (T): HA 4.323 4.323 4.480 -0.157 RESID 39 (T): CA 59.508 59.508 62.140 -2.632 RESID 39 (T): CB 67.653 67.653 70.441 -2.788 RESID 39 (T): H 7.888 7.888 7.688 0.200 RESID 40 (E): N 124.664 124.664 125.010 -0.346 RESID 40 (E): HA 3.966 3.966 4.749 -0.783 RESID 40 (E): CA 53.029 53.029 54.830 -1.800 RESID 40 (E): CB 26.467 26.467 31.433 -4.966 RESID 40 (E): H 8.345 8.345 8.166 0.179 RESID 41 (V): N 124.551 124.551 123.241 1.310 RESID 41 (V): HA 4.101 4.101 4.319 -0.218 RESID 41 (V): CA 58.395 58.395 61.819 -3.424 RESID 41 (V): CB 30.895 30.895 33.525 -2.630 RESID 41 (V): H 8.377 8.377 8.461 -0.084 RESID 42 (C): N 122.732 122.732 126.155 -3.423 RESID 42 (C): HA 5.755 5.755 5.499 0.256 RESID 42 (C): CA 51.844 51.844 57.358 -5.514 RESID 42 (C): CB 46.480 46.480 29.610 16.869 RESID 42 (C): H 8.712 8.712 9.116 -0.404 RESID 43 (S): N 117.527 117.527 117.117 0.410 RESID 43 (S): HA 5.220 5.220 5.453 -0.233 RESID 43 (S): CA 54.110 54.110 56.319 -2.209 RESID 43 (S): CB 64.091 64.091 66.395 -2.304 RESID 43 (S): H 8.828 8.828 9.099 -0.271 RESID 44 (C): N 120.721 120.721 123.223 -2.502 RESID 44 (C): HA 5.213 5.213 4.898 0.315 RESID 44 (C): CA 53.028 53.028 59.787 -6.759 RESID 44 (C): CB 36.825 36.825 25.310 11.515 RESID 44 (C): H 7.936 7.936 8.732 -0.796 RESID 45 (Q): N 124.614 124.614 125.500 -0.886 RESID 45 (Q): HA 4.644 4.644 4.695 -0.051 RESID 45 (Q): CB 26.433 26.433 33.704 -7.271 RESID 45 (Q): H 9.892 9.892 9.199 0.693 RESID 46 (Q): N 120.933 120.933 119.963 0.970 RESID 46 (Q): HA 5.026 5.026 4.676 0.350 RESID 46 (Q): CB 25.665 25.665 28.480 -2.815 RESID 46 (Q): H 8.849 8.849 8.507 0.342 RESID 47 (P): HA 4.520 4.520 4.601 -0.081 RESID 47 (P): CA 60.407 60.407 62.511 -2.104 RESID 47 (P): CB 29.749 29.749 32.823 -3.074 RESID 48 (K): N 124.003 124.003 122.063 1.940 RESID 48 (K): HA 4.053 4.053 3.946 0.107 RESID 48 (K): CA 56.584 56.584 60.158 -3.574 RESID 48 (K): CB 30.564 30.564 32.254 -1.690 RESID 48 (K): H 8.931 8.931 8.829 0.102 RESID 49 (S): N 113.527 113.527 114.638 -1.111 RESID 49 (S): HA 3.995 3.995 4.215 -0.220 RESID 49 (S): CA 55.458 55.458 62.082 -6.624 RESID 49 (S): CB 61.270 61.270 62.760 -1.490 RESID 49 (S): H 8.702 8.702 8.425 0.277 RESID 50 (H): N 119.669 119.669 120.462 -0.793 RESID 50 (H): HA 4.327 4.327 4.378 -0.051 RESID 50 (H): CB 26.455 26.455 29.583 -3.128 RESID 50 (H): H 7.664 7.664 7.705 -0.041 RESID 51 (K): N 120.030 120.030 120.730 -0.700 RESID 51 (K): HA 4.093 4.093 4.073 0.020 RESID 51 (K): CA 56.752 56.752 59.450 -2.698 RESID 51 (K): CB 30.381 30.381 32.427 -2.046 RESID 51 (K): H 7.825 7.825 8.091 -0.266 RESID 52 (I): N 118.914 118.914 120.035 -1.121 RESID 52 (I): HA 3.721 3.721 3.768 -0.047 RESID 52 (I): CA 61.825 61.825 63.880 -2.055 RESID 52 (I): CB 35.006 35.006 36.846 -1.839 RESID 52 (I): H 8.223 8.223 8.025 0.198 RESID 53 (A): N 120.985 120.985 122.337 -1.352 RESID 53 (A): HA 3.956 3.956 3.935 0.021 RESID 53 (A): CA 53.143 53.143 55.760 -2.617 RESID 53 (A): CB 16.746 16.746 17.942 -1.196 RESID 53 (A): H 8.066 8.066 8.246 -0.180 RESID 54 (E): N 115.137 115.137 118.336 -3.199 RESID 54 (E): HA 3.933 3.933 3.994 -0.061 RESID 54 (E): CB 26.848 26.848 28.881 -2.033 RESID 54 (E): H 8.160 8.160 8.087 0.073 RESID 55 (K): N 118.610 118.610 119.954 -1.344 RESID 55 (K): HA 4.156 4.156 4.058 0.098 RESID 55 (K): CA 56.427 56.427 59.533 -3.106 RESID 55 (K): H 7.732 7.732 7.855 -0.123 RESID 56 (I): N 119.173 119.173 120.815 -1.642 RESID 56 (I): HA 3.627 3.627 3.594 0.033 RESID 56 (I): CA 62.898 62.898 65.557 -2.659 RESID 56 (I): CB 35.143 35.143 37.745 -2.602 RESID 56 (I): H 8.022 8.022 8.010 0.012 RESID 57 (I): N 120.239 120.239 119.887 0.352 RESID 57 (I): HA 3.588 3.588 3.558 0.030 RESID 57 (I): CA 62.898 62.898 64.382 -1.484 RESID 57 (I): CB 35.037 35.037 36.116 -1.079 RESID 57 (I): H 8.370 8.370 8.216 0.154 RESID 58 (D): N 118.234 118.234 120.399 -2.165 RESID 58 (D): HA 4.412 4.412 4.313 0.099 RESID 58 (D): CA 54.174 54.174 57.655 -3.481 RESID 58 (D): CB 36.195 36.195 40.151 -3.957 RESID 58 (D): H 8.458 8.458 8.480 -0.022 RESID 59 (K): N 119.380 119.380 119.974 -0.594 RESID 59 (K): HA 4.250 4.250 4.003 0.247 RESID 59 (K): CA 54.931 54.931 59.014 -4.083 RESID 59 (K): CB 30.061 30.061 32.326 -2.265 RESID 59 (K): H 7.928 7.928 8.157 -0.229 RESID 60 (A): N 123.604 123.604 122.550 1.054 RESID 60 (A): HA 3.985 3.985 4.092 -0.107 RESID 60 (A): CA 52.813 52.813 55.381 -2.568 RESID 60 (A): CB 15.797 15.797 18.327 -2.530 RESID 60 (A): H 8.699 8.699 8.266 0.433 RESID 61 (K): N 115.317 115.317 117.737 -2.420 RESID 61 (K): HA 4.018 4.018 4.174 -0.156 RESID 61 (K): CA 56.785 56.785 58.173 -1.388 RESID 61 (K): CB 30.507 30.507 32.093 -1.586 RESID 61 (K): H 8.361 8.361 8.252 0.109 RESID 62 (T): N 107.298 107.298 113.927 -6.629 RESID 62 (T): HA 4.368 4.368 4.206 0.162 RESID 62 (T): CA 60.427 60.427 65.193 -4.766 RESID 62 (T): CB 67.179 67.179 69.182 -2.003 RESID 62 (T): H 7.510 7.510 8.125 -0.615 RESID 63 (T): N 115.701 115.701 115.112 0.589 RESID 63 (T): HA 4.328 4.328 4.310 0.018 RESID 63 (T): CA 61.695 61.695 64.391 -2.696 RESID 63 (T): CB 67.641 67.641 69.799 -2.158 RESID 63 (T): H 7.651 7.651 7.767 -0.116 N HA C CA CB H RESID 3 (A): 0.624 -0.050 ----- -2.500 -2.553 -0.033 RESID 4 (C): -4.170 0.289 ----- -6.723 12.073 -0.362 RESID 5 (T): 1.445 -0.090 ----- -1.999 -2.382 0.533 RESID 6 (P): ----- -0.073 ----- -3.026 -1.786 ----- RESID 7 (L): -0.160 -0.642 ----- -1.718 -3.109 0.276 RESID 8 (L): -2.567 -0.221 ----- -0.650 -2.771 0.989 RESID 9 (H): 1.653 -0.032 ----- -2.168 -6.753 0.488 RESID 10 (D): -1.512 0.114 ----- -3.531 -1.289 -0.249 RESID 11 (C): 1.273 0.224 ----- -4.535 13.557 -0.275 RESID 12 (S): -0.325 -0.418 ----- ----- -3.093 0.413 RESID 13 (H): 0.706 -0.058 ----- ----- -4.790 0.360 RESID 14 (D): -1.369 -0.222 ----- -3.246 -6.755 -0.610 RESID 15 (R): 1.616 0.406 ----- -4.066 -0.382 0.369 RESID 16 (H): 1.404 0.285 ----- -3.359 -4.005 0.113 RESID 17 (S): -2.694 0.018 ----- -2.879 -1.891 -0.337 RESID 18 (C): 1.397 0.514 ----- -4.617 10.230 0.570 RESID 19 (C): -6.040 0.006 ----- -6.416 10.475 0.451 RESID 20 (R): -4.257 -0.090 ----- -3.571 -1.797 -0.454 RESID 21 (G): 2.639 ----- ----- -2.055 ----- -0.426 RESID 22 (D): -0.125 0.007 ----- -3.082 -4.411 0.035 RESID 23 (M): -0.860 0.157 ----- -3.179 -3.537 0.287 RESID 24 (F): 1.120 0.281 ----- 2.458 -2.528 0.529 RESID 25 (K): 2.214 -0.122 ----- -1.445 -2.621 0.659 RESID 26 (Y): -0.742 0.407 ----- -4.444 -4.539 0.380 RESID 27 (V): -2.415 -0.045 ----- -2.251 -4.988 -0.052 RESID 28 (C): 2.248 0.025 ----- -5.804 11.353 0.048 RESID 29 (D): 2.139 0.166 ----- -3.477 -4.630 -0.071 RESID 30 (C): 1.113 0.938 ----- -5.925 15.011 0.019 RESID 31 (F): 1.672 0.269 ----- ----- -4.983 0.556 RESID 32 (Y): -0.779 0.012 ----- -1.682 -2.183 -0.119 RESID 33 (P): ----- 0.174 ----- -2.668 -0.780 ----- RESID 34 (E): -0.160 0.356 ----- -3.751 -2.773 -0.129 RESID 35 (G): 4.172 ----- ----- -2.809 ----- 0.666 RESID 36 (E): -3.355 0.143 ----- -5.126 -3.609 -0.513 RESID 37 (D): 1.254 -0.152 ----- -3.877 -4.066 -0.270 RESID 38 (K): 0.809 -0.086 ----- -3.766 -4.072 0.271 RESID 39 (T): 0.232 -0.157 ----- -2.632 -2.788 0.200 RESID 40 (E): -0.346 -0.783 ----- -1.800 -4.966 0.179 RESID 41 (V): 1.310 -0.218 ----- -3.424 -2.630 -0.084 RESID 42 (C): -3.423 0.256 ----- -5.514 16.869 -0.404 RESID 43 (S): 0.410 -0.233 ----- -2.209 -2.304 -0.271 RESID 44 (C): -2.502 0.315 ----- -6.759 11.515 -0.796 RESID 45 (Q): -0.886 -0.051 ----- ----- -7.271 0.693 RESID 46 (Q): 0.970 0.350 ----- ----- -2.815 0.342 RESID 47 (P): ----- -0.081 ----- -2.104 -3.074 ----- RESID 48 (K): 1.940 0.107 ----- -3.574 -1.690 0.102 RESID 49 (S): -1.111 -0.220 ----- -6.624 -1.490 0.277 RESID 50 (H): -0.793 -0.051 ----- ----- -3.128 -0.041 RESID 51 (K): -0.700 0.020 ----- -2.698 -2.046 -0.266 RESID 52 (I): -1.121 -0.047 ----- -2.055 -1.839 0.198 RESID 53 (A): -1.352 0.021 ----- -2.617 -1.196 -0.180 RESID 54 (E): -3.199 -0.061 ----- ----- -2.033 0.073 RESID 55 (K): -1.344 0.098 ----- -3.106 ----- -0.123 RESID 56 (I): -1.642 0.033 ----- -2.659 -2.602 0.012 RESID 57 (I): 0.352 0.030 ----- -1.484 -1.079 0.154 RESID 58 (D): -2.165 0.099 ----- -3.481 -3.957 -0.022 RESID 59 (K): -0.594 0.247 ----- -4.083 -2.265 -0.229 RESID 60 (A): 1.054 -0.107 ----- -2.568 -2.530 0.433 RESID 61 (K): -2.420 -0.156 ----- -1.388 -1.586 0.109 RESID 62 (T): -6.629 0.162 ----- -4.766 -2.003 -0.615 RESID 63 (T): 0.589 0.018 ----- -2.696 -2.158 -0.116 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 59 Average Difference: 0.419 +/- 2.124 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 64 Average Difference: -0.021 +/- 0.268 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: 3.636 ppm Count: 55 Average Difference: 3.247 +/- 1.652 ppm DATA CS_STAT_INFO CB RMS: 5.678 ppm Count: 59 Average Difference: 0.914 +/- 5.652 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 59 Average Difference: -0.059 +/- 0.376 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 119.936 1.175 RESID 2 (K): HA 4.325 4.325 4.417 -0.092 RESID 2 (K): CA 53.663 53.663 56.145 -2.482 RESID 2 (K): CB 30.415 30.415 32.947 -2.532 RESID 2 (K): H 8.492 8.492 8.345 0.147 RESID 3 (A): N 126.440 126.440 123.102 3.338 RESID 3 (A): HA 4.425 4.425 4.438 -0.013 RESID 3 (A): CA 49.447 49.447 52.060 -2.613 RESID 3 (A): CB 16.905 16.905 18.085 -1.180 RESID 3 (A): H 8.357 8.357 7.868 0.489 RESID 4 (C): N 116.834 116.834 115.540 1.294 RESID 4 (C): HA 4.903 4.903 4.655 0.248 RESID 4 (C): CA 51.793 51.793 56.421 -4.628 RESID 4 (C): CB 41.294 41.294 30.857 10.437 RESID 4 (C): H 8.145 8.145 7.242 0.903 RESID 5 (T): N 121.220 121.220 117.838 3.382 RESID 5 (T): HA 4.481 4.481 4.882 -0.401 RESID 5 (T): CA 58.256 58.256 60.787 -2.531 RESID 5 (T): CB 67.043 67.043 68.348 -1.305 RESID 5 (T): H 9.070 9.070 8.541 0.529 RESID 6 (P): HA 4.252 4.252 4.478 -0.226 RESID 6 (P): CA 59.239 59.239 62.288 -3.050 RESID 6 (P): CB 30.529 30.529 32.379 -1.850 RESID 7 (L): N 119.270 119.270 120.125 -0.855 RESID 7 (L): HA 3.256 3.256 3.866 -0.610 RESID 7 (L): CA 54.060 54.060 55.054 -0.994 RESID 7 (L): CB 39.206 39.206 41.921 -2.715 RESID 7 (L): H 7.797 7.797 7.913 -0.116 RESID 8 (L): N 119.586 119.586 123.957 -4.371 RESID 8 (L): HA 3.822 3.822 3.994 -0.172 RESID 8 (L): CA 54.923 54.923 55.881 -0.958 RESID 8 (L): CB 36.602 36.602 39.625 -3.023 RESID 8 (L): H 9.465 9.465 8.381 1.084 RESID 9 (H): N 117.507 117.507 115.152 2.355 RESID 9 (H): HA 4.746 4.746 4.759 -0.013 RESID 9 (H): CA 52.427 52.427 54.229 -1.802 RESID 9 (H): CB 27.108 27.108 34.171 -7.063 RESID 9 (H): H 8.159 8.159 7.765 0.394 RESID 10 (D): N 119.492 119.492 121.429 -1.937 RESID 10 (D): HA 4.883 4.883 4.629 0.254 RESID 10 (D): CA 52.338 52.338 55.706 -3.368 RESID 10 (D): CB 39.470 39.470 40.298 -0.828 RESID 10 (D): H 8.341 8.341 8.602 -0.261 RESID 11 (C): N 121.767 121.767 119.987 1.780 RESID 11 (C): HA 5.129 5.129 5.127 0.002 RESID 11 (C): CA 52.756 52.756 56.838 -4.082 RESID 11 (C): CB 42.236 42.236 28.003 14.233 RESID 11 (C): H 8.017 8.017 8.367 -0.350 RESID 12 (S): N 118.618 118.618 119.766 -1.148 RESID 12 (S): HA 3.759 3.759 4.103 -0.344 RESID 12 (S): CB 59.972 59.972 63.059 -3.087 RESID 12 (S): H 8.844 8.844 8.540 0.304 RESID 13 (H): N 117.166 117.166 115.719 1.447 RESID 13 (H): HA 4.622 4.622 4.789 -0.167 RESID 13 (H): CB 25.453 25.453 29.943 -4.490 RESID 13 (H): H 8.547 8.547 8.377 0.170 RESID 14 (D): N 117.382 117.382 119.325 -1.943 RESID 14 (D): HA 4.691 4.691 4.863 -0.172 RESID 14 (D): CA 51.192 51.192 53.849 -2.658 RESID 14 (D): CB 36.424 36.424 41.408 -4.984 RESID 14 (D): H 7.224 7.224 7.877 -0.653 RESID 15 (R): N 124.498 124.498 121.260 3.238 RESID 15 (R): HA 4.717 4.717 4.059 0.658 RESID 15 (R): CA 53.533 53.533 58.707 -5.174 RESID 15 (R): CB 30.392 30.392 30.556 -0.164 RESID 15 (R): H 9.004 9.004 8.357 0.647 RESID 16 (H): N 116.269 116.269 117.206 -0.937 RESID 16 (H): HA 5.068 5.068 4.841 0.227 RESID 16 (H): CA 52.475 52.475 56.040 -3.565 RESID 16 (H): CB 25.676 25.676 29.163 -3.487 RESID 16 (H): H 8.528 8.528 8.409 0.119 RESID 17 (S): N 112.719 112.719 115.585 -2.866 RESID 17 (S): HA 4.493 4.493 4.529 -0.036 RESID 17 (S): CA 56.591 56.591 59.343 -2.752 RESID 17 (S): CB 62.736 62.736 63.781 -1.045 RESID 17 (S): H 7.503 7.503 8.271 -0.768 RESID 18 (C): N 122.070 122.070 120.128 1.942 RESID 18 (C): HA 5.074 5.074 4.430 0.644 RESID 18 (C): CA 54.574 54.574 60.056 -5.482 RESID 18 (C): CB 36.825 36.825 27.444 9.381 RESID 18 (C): H 8.651 8.651 7.607 1.044 RESID 19 (C): N 118.243 118.243 122.208 -3.965 RESID 19 (C): HA 4.520 4.520 4.441 0.079 RESID 19 (C): CA 52.548 52.548 59.373 -6.825 RESID 19 (C): CB 39.390 39.390 27.855 11.535 RESID 19 (C): H 8.936 8.936 8.300 0.636 RESID 20 (R): N 116.858 116.858 123.163 -6.305 RESID 20 (R): HA 4.099 4.099 4.061 0.038 RESID 20 (R): CA 53.005 53.005 56.606 -3.601 RESID 20 (R): CB 29.629 29.629 31.121 -1.492 RESID 20 (R): H 8.136 8.136 8.404 -0.268 RESID 21 (G): N 110.611 110.611 108.967 1.644 RESID 21 (G): CA 41.796 41.796 43.413 -1.617 RESID 21 (G): H 7.569 7.569 7.942 -0.373 RESID 22 (D): N 121.161 121.161 118.120 3.041 RESID 22 (D): HA 4.335 4.335 4.504 -0.169 RESID 22 (D): CA 53.663 53.663 56.351 -2.688 RESID 22 (D): CB 36.384 36.384 41.137 -4.753 RESID 22 (D): H 8.674 8.674 8.676 -0.002 RESID 23 (M): N 114.811 114.811 117.575 -2.764 RESID 23 (M): HA 4.218 4.218 4.272 -0.054 RESID 23 (M): CA 53.190 53.190 56.377 -3.187 RESID 23 (M): CB 30.586 30.586 35.206 -4.620 RESID 23 (M): H 8.333 8.333 7.683 0.650 RESID 24 (F): N 116.019 116.019 116.005 0.014 RESID 24 (F): HA 4.827 4.827 4.856 -0.029 RESID 24 (F): CA 58.541 58.541 56.428 2.113 RESID 24 (F): CB 38.796 38.796 41.810 -3.014 RESID 24 (F): H 7.821 7.821 7.870 -0.049 RESID 25 (K): N 123.768 123.768 120.288 3.480 RESID 25 (K): HA 4.046 4.046 3.868 0.178 RESID 25 (K): CA 54.638 54.638 56.845 -2.207 RESID 25 (K): CB 31.077 31.077 32.930 -1.853 RESID 25 (K): H 9.119 9.119 8.250 0.869 RESID 26 (Y): N 123.059 123.059 117.842 5.217 RESID 26 (Y): HA 4.999 4.999 4.431 0.568 RESID 26 (Y): CA 53.820 53.820 57.477 -3.657 RESID 26 (Y): CB 34.741 34.741 39.682 -4.941 RESID 26 (Y): H 7.884 7.884 7.532 0.352 RESID 27 (V): N 116.468 116.468 114.973 1.495 RESID 27 (V): HA 4.371 4.371 4.594 -0.223 RESID 27 (V): CA 57.515 57.515 59.220 -1.705 RESID 27 (V): CB 31.945 31.945 33.559 -1.614 RESID 27 (V): H 9.012 9.012 8.918 0.094 RESID 28 (C): N 124.932 124.932 125.693 -0.761 RESID 28 (C): HA 4.754 4.754 4.598 0.156 RESID 28 (C): CA 52.200 52.200 58.336 -6.136 RESID 28 (C): CB 37.787 37.787 27.491 10.296 RESID 28 (C): H 8.874 8.874 8.825 0.049 RESID 29 (D): N 131.592 131.592 128.355 3.237 RESID 29 (D): HA 4.945 4.945 4.797 0.148 RESID 29 (D): CA 50.056 50.056 53.526 -3.470 RESID 29 (D): CB 38.469 38.469 44.562 -6.093 RESID 29 (D): H 8.603 8.603 8.575 0.028 RESID 30 (C): N 122.694 122.694 120.631 2.063 RESID 30 (C): HA 5.803 5.803 4.780 1.023 RESID 30 (C): CA 52.389 52.389 58.045 -5.657 RESID 30 (C): CB 43.933 43.933 29.642 14.291 RESID 30 (C): H 8.480 8.480 8.463 0.017 RESID 31 (F): N 121.135 121.135 119.389 1.746 RESID 31 (F): HA 4.787 4.787 4.460 0.327 RESID 31 (F): CB 38.328 38.328 42.967 -4.639 RESID 31 (F): H 9.062 9.062 8.414 0.648 RESID 32 (Y): N 120.021 120.021 118.598 1.423 RESID 32 (Y): HA 4.990 4.990 4.939 0.051 RESID 32 (Y): CA 52.739 52.739 55.032 -2.292 RESID 32 (Y): CB 35.482 35.482 38.225 -2.743 RESID 32 (Y): H 8.614 8.614 8.656 -0.042 RESID 33 (P): HA 4.500 4.500 4.400 0.100 RESID 33 (P): CA 60.489 60.489 63.183 -2.694 RESID 33 (P): CB 29.653 29.653 30.411 -0.758 RESID 34 (E): N 119.222 119.222 118.998 0.224 RESID 34 (E): HA 4.345 4.345 4.051 0.294 RESID 34 (E): CA 53.697 53.697 57.310 -3.613 RESID 34 (E): CB 26.059 26.059 27.720 -1.661 RESID 34 (E): H 8.516 8.516 8.561 -0.045 RESID 35 (G): N 109.836 109.836 105.923 3.913 RESID 35 (G): CA 42.419 42.419 45.309 -2.890 RESID 35 (G): H 8.209 8.209 7.735 0.474 RESID 36 (E): N 119.666 119.666 121.286 -1.620 RESID 36 (E): HA 4.225 4.225 4.140 0.085 RESID 36 (E): CA 53.566 53.566 58.115 -4.549 RESID 36 (E): CB 26.170 26.170 29.021 -2.852 RESID 36 (E): H 8.190 8.190 8.388 -0.198 RESID 37 (D): N 117.788 117.788 117.463 0.325 RESID 37 (D): HA 4.530 4.530 4.586 -0.056 RESID 37 (D): CA 50.834 50.834 54.286 -3.452 RESID 37 (D): CB 36.123 36.123 40.428 -4.305 RESID 37 (D): H 8.305 8.305 8.462 -0.157 RESID 38 (K): N 119.545 119.545 118.896 0.649 RESID 38 (K): HA 4.466 4.466 4.552 -0.086 RESID 38 (K): CA 53.348 53.348 56.956 -3.608 RESID 38 (K): CB 30.614 30.614 34.645 -4.030 RESID 38 (K): H 7.950 7.950 7.639 0.311 RESID 39 (T): N 115.195 115.195 114.836 0.359 RESID 39 (T): HA 4.323 4.323 4.492 -0.169 RESID 39 (T): CA 59.508 59.508 61.786 -2.278 RESID 39 (T): CB 67.653 67.653 69.940 -2.287 RESID 39 (T): H 7.888 7.888 7.927 -0.039 RESID 40 (E): N 124.664 124.664 127.006 -2.342 RESID 40 (E): HA 3.966 3.966 4.553 -0.587 RESID 40 (E): CA 53.029 53.029 55.512 -2.483 RESID 40 (E): CB 26.467 26.467 30.264 -3.797 RESID 40 (E): H 8.345 8.345 8.411 -0.066 RESID 41 (V): N 124.551 124.551 123.746 0.805 RESID 41 (V): HA 4.101 4.101 4.290 -0.189 RESID 41 (V): CA 58.395 58.395 61.587 -3.192 RESID 41 (V): CB 30.895 30.895 32.636 -1.742 RESID 41 (V): H 8.377 8.377 8.350 0.027 RESID 42 (C): N 122.732 122.732 126.190 -3.458 RESID 42 (C): HA 5.755 5.755 5.541 0.214 RESID 42 (C): CA 51.844 51.844 57.276 -5.432 RESID 42 (C): CB 46.480 46.480 30.786 15.694 RESID 42 (C): H 8.712 8.712 9.029 -0.317 RESID 43 (S): N 117.527 117.527 115.771 1.756 RESID 43 (S): HA 5.220 5.220 5.366 -0.146 RESID 43 (S): CA 54.110 54.110 56.497 -2.387 RESID 43 (S): CB 64.091 64.091 66.194 -2.103 RESID 43 (S): H 8.828 8.828 9.220 -0.392 RESID 44 (C): N 120.721 120.721 122.553 -1.832 RESID 44 (C): HA 5.213 5.213 4.405 0.808 RESID 44 (C): CA 53.028 53.028 60.172 -7.144 RESID 44 (C): CB 36.825 36.825 26.271 10.554 RESID 44 (C): H 7.936 7.936 8.764 -0.828 RESID 45 (Q): N 124.614 124.614 124.705 -0.091 RESID 45 (Q): HA 4.644 4.644 4.636 0.008 RESID 45 (Q): CB 26.433 26.433 33.669 -7.236 RESID 45 (Q): H 9.892 9.892 9.079 0.813 RESID 46 (Q): N 120.933 120.933 119.552 1.381 RESID 46 (Q): HA 5.026 5.026 4.665 0.361 RESID 46 (Q): CB 25.665 25.665 29.045 -3.380 RESID 46 (Q): H 8.849 8.849 8.643 0.206 RESID 47 (P): HA 4.520 4.520 4.562 -0.042 RESID 47 (P): CA 60.407 60.407 62.325 -1.918 RESID 47 (P): CB 29.749 29.749 32.959 -3.210 RESID 48 (K): N 124.003 124.003 120.234 3.769 RESID 48 (K): HA 4.053 4.053 3.992 0.061 RESID 48 (K): CA 56.584 56.584 60.128 -3.544 RESID 48 (K): CB 30.564 30.564 31.905 -1.341 RESID 48 (K): H 8.931 8.931 8.719 0.212 RESID 49 (S): N 113.527 113.527 114.392 -0.865 RESID 49 (S): HA 3.995 3.995 4.203 -0.208 RESID 49 (S): CA 55.458 55.458 61.242 -5.784 RESID 49 (S): CB 61.270 61.270 62.281 -1.011 RESID 49 (S): H 8.702 8.702 8.202 0.500 RESID 50 (H): N 119.669 119.669 120.762 -1.093 RESID 50 (H): HA 4.327 4.327 4.423 -0.096 RESID 50 (H): CB 26.455 26.455 29.927 -3.471 RESID 50 (H): H 7.664 7.664 8.491 -0.827 RESID 51 (K): N 120.030 120.030 119.963 0.067 RESID 51 (K): HA 4.093 4.093 4.056 0.037 RESID 51 (K): CA 56.752 56.752 59.950 -3.198 RESID 51 (K): CB 30.381 30.381 32.574 -2.193 RESID 51 (K): H 7.825 7.825 8.209 -0.384 RESID 52 (I): N 118.914 118.914 119.933 -1.019 RESID 52 (I): HA 3.721 3.721 3.621 0.100 RESID 52 (I): CA 61.825 61.825 65.117 -3.292 RESID 52 (I): CB 35.006 35.006 37.671 -2.665 RESID 52 (I): H 8.223 8.223 8.019 0.204 RESID 53 (A): N 120.985 120.985 121.978 -0.993 RESID 53 (A): HA 3.956 3.956 3.814 0.142 RESID 53 (A): CA 53.143 53.143 55.803 -2.660 RESID 53 (A): CB 16.746 16.746 17.904 -1.158 RESID 53 (A): H 8.066 8.066 8.581 -0.515 RESID 54 (E): N 115.137 115.137 118.447 -3.310 RESID 54 (E): HA 3.933 3.933 3.958 -0.025 RESID 54 (E): CB 26.848 26.848 29.503 -2.655 RESID 54 (E): H 8.160 8.160 8.123 0.037 RESID 55 (K): N 118.610 118.610 120.117 -1.507 RESID 55 (K): HA 4.156 4.156 4.071 0.085 RESID 55 (K): CA 56.427 56.427 59.429 -3.002 RESID 55 (K): H 7.732 7.732 7.988 -0.256 RESID 56 (I): N 119.173 119.173 120.099 -0.926 RESID 56 (I): HA 3.627 3.627 3.730 -0.103 RESID 56 (I): CA 62.898 62.898 64.189 -1.291 RESID 56 (I): CB 35.143 35.143 37.015 -1.872 RESID 56 (I): H 8.022 8.022 8.042 -0.020 RESID 57 (I): N 120.239 120.239 120.787 -0.548 RESID 57 (I): HA 3.588 3.588 3.488 0.100 RESID 57 (I): CA 62.898 62.898 66.188 -3.290 RESID 57 (I): CB 35.037 35.037 37.401 -2.364 RESID 57 (I): H 8.370 8.370 8.337 0.033 RESID 58 (D): N 118.234 118.234 120.706 -2.472 RESID 58 (D): HA 4.412 4.412 4.349 0.063 RESID 58 (D): CA 54.174 54.174 57.655 -3.481 RESID 58 (D): CB 36.195 36.195 40.168 -3.973 RESID 58 (D): H 8.458 8.458 8.442 0.016 RESID 59 (K): N 119.380 119.380 118.796 0.584 RESID 59 (K): HA 4.250 4.250 4.103 0.147 RESID 59 (K): CA 54.931 54.931 58.485 -3.554 RESID 59 (K): CB 30.061 30.061 32.378 -2.317 RESID 59 (K): H 7.928 7.928 8.095 -0.167 RESID 60 (A): N 123.604 123.604 122.135 1.469 RESID 60 (A): HA 3.985 3.985 4.158 -0.173 RESID 60 (A): CA 52.813 52.813 54.671 -1.858 RESID 60 (A): CB 15.797 15.797 18.924 -3.127 RESID 60 (A): H 8.699 8.699 8.103 0.596 RESID 61 (K): N 115.317 115.317 117.990 -2.673 RESID 61 (K): HA 4.018 4.018 4.103 -0.085 RESID 61 (K): CA 56.785 56.785 58.526 -1.741 RESID 61 (K): CB 30.507 30.507 32.779 -2.272 RESID 61 (K): H 8.361 8.361 8.242 0.119 RESID 62 (T): N 107.298 107.298 109.594 -2.296 RESID 62 (T): HA 4.368 4.368 4.043 0.325 RESID 62 (T): CA 60.427 60.427 64.296 -3.869 RESID 62 (T): CB 67.179 67.179 66.615 0.564 RESID 62 (T): H 7.510 7.510 8.613 -1.103 RESID 63 (T): N 115.701 115.701 113.616 2.085 RESID 63 (T): HA 4.328 4.328 4.280 0.048 RESID 63 (T): CA 61.695 61.695 63.643 -1.948 RESID 63 (T): CB 67.641 67.641 69.397 -1.756 RESID 63 (T): H 7.651 7.651 8.385 -0.734 N HA C CA CB H RESID 3 (A): 3.338 -0.013 ----- -2.613 -1.180 0.489 RESID 4 (C): 1.294 0.248 ----- -4.628 10.437 0.903 RESID 5 (T): 3.382 -0.401 ----- -2.531 -1.305 0.529 RESID 6 (P): ----- -0.226 ----- -3.050 -1.850 ----- RESID 7 (L): -0.855 -0.610 ----- -0.994 -2.715 -0.116 RESID 8 (L): -4.371 -0.172 ----- -0.958 -3.023 1.084 RESID 9 (H): 2.355 -0.013 ----- -1.802 -7.063 0.394 RESID 10 (D): -1.937 0.254 ----- -3.368 -0.828 -0.261 RESID 11 (C): 1.780 0.002 ----- -4.082 14.233 -0.350 RESID 12 (S): -1.148 -0.344 ----- ----- -3.087 0.304 RESID 13 (H): 1.447 -0.167 ----- ----- -4.490 0.170 RESID 14 (D): -1.943 -0.172 ----- -2.658 -4.984 -0.653 RESID 15 (R): 3.238 0.658 ----- -5.174 -0.164 0.647 RESID 16 (H): -0.937 0.227 ----- -3.565 -3.487 0.119 RESID 17 (S): -2.866 -0.036 ----- -2.752 -1.045 -0.768 RESID 18 (C): 1.942 0.644 ----- -5.482 9.381 1.044 RESID 19 (C): -3.965 0.079 ----- -6.825 11.535 0.636 RESID 20 (R): -6.305 0.038 ----- -3.601 -1.492 -0.268 RESID 21 (G): 1.644 ----- ----- -1.617 ----- -0.373 RESID 22 (D): 3.041 -0.169 ----- -2.688 -4.753 -0.002 RESID 23 (M): -2.764 -0.054 ----- -3.187 -4.620 0.650 RESID 24 (F): 0.014 -0.029 ----- 2.113 -3.014 -0.049 RESID 25 (K): 3.480 0.178 ----- -2.207 -1.853 0.869 RESID 26 (Y): 5.217 0.568 ----- -3.657 -4.941 0.352 RESID 27 (V): 1.495 -0.223 ----- -1.705 -1.614 0.094 RESID 28 (C): -0.761 0.156 ----- -6.136 10.296 0.049 RESID 29 (D): 3.237 0.148 ----- -3.470 -6.093 0.028 RESID 30 (C): 2.063 1.023 ----- -5.657 14.291 0.017 RESID 31 (F): 1.746 0.327 ----- ----- -4.639 0.648 RESID 32 (Y): 1.423 0.051 ----- -2.292 -2.743 -0.042 RESID 33 (P): ----- 0.100 ----- -2.694 -0.758 ----- RESID 34 (E): 0.224 0.294 ----- -3.613 -1.661 -0.045 RESID 35 (G): 3.913 ----- ----- -2.890 ----- 0.474 RESID 36 (E): -1.620 0.085 ----- -4.549 -2.852 -0.198 RESID 37 (D): 0.325 -0.056 ----- -3.452 -4.305 -0.157 RESID 38 (K): 0.649 -0.086 ----- -3.608 -4.030 0.311 RESID 39 (T): 0.359 -0.169 ----- -2.278 -2.287 -0.039 RESID 40 (E): -2.342 -0.587 ----- -2.483 -3.797 -0.066 RESID 41 (V): 0.805 -0.189 ----- -3.192 -1.742 0.027 RESID 42 (C): -3.458 0.214 ----- -5.432 15.694 -0.317 RESID 43 (S): 1.756 -0.146 ----- -2.387 -2.103 -0.392 RESID 44 (C): -1.832 0.808 ----- -7.144 10.554 -0.828 RESID 45 (Q): -0.091 0.008 ----- ----- -7.236 0.813 RESID 46 (Q): 1.381 0.361 ----- ----- -3.380 0.206 RESID 47 (P): ----- -0.042 ----- -1.918 -3.210 ----- RESID 48 (K): 3.769 0.061 ----- -3.544 -1.341 0.212 RESID 49 (S): -0.865 -0.208 ----- -5.784 -1.011 0.500 RESID 50 (H): -1.093 -0.096 ----- ----- -3.471 -0.827 RESID 51 (K): 0.067 0.037 ----- -3.198 -2.193 -0.384 RESID 52 (I): -1.019 0.100 ----- -3.292 -2.665 0.204 RESID 53 (A): -0.993 0.142 ----- -2.660 -1.158 -0.515 RESID 54 (E): -3.310 -0.025 ----- ----- -2.655 0.037 RESID 55 (K): -1.507 0.085 ----- -3.002 ----- -0.256 RESID 56 (I): -0.926 -0.103 ----- -1.291 -1.872 -0.020 RESID 57 (I): -0.548 0.100 ----- -3.290 -2.364 0.033 RESID 58 (D): -2.472 0.063 ----- -3.481 -3.973 0.016 RESID 59 (K): 0.584 0.147 ----- -3.554 -2.317 -0.167 RESID 60 (A): 1.469 -0.173 ----- -1.858 -3.127 0.596 RESID 61 (K): -2.673 -0.085 ----- -1.741 -2.272 0.119 RESID 62 (T): -2.296 0.325 ----- -3.869 0.564 -1.103 RESID 63 (T): 2.085 0.048 ----- -1.948 -1.756 -0.734 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 59 Average Difference: -0.098 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 64 Average Difference: -0.041 +/- 0.293 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: 3.544 ppm Count: 55 Average Difference: 3.186 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 5.417 ppm Count: 59 Average Difference: 0.781 +/- 5.407 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 59 Average Difference: -0.064 +/- 0.480 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 119.781 1.330 RESID 2 (K): HA 4.325 4.325 3.941 0.384 RESID 2 (K): CA 53.663 53.663 56.548 -2.885 RESID 2 (K): CB 30.415 30.415 31.171 -0.755 RESID 2 (K): H 8.492 8.492 8.422 0.070 RESID 3 (A): N 126.440 126.440 121.407 5.033 RESID 3 (A): HA 4.425 4.425 4.351 0.074 RESID 3 (A): CA 49.447 49.447 52.419 -2.972 RESID 3 (A): CB 16.905 16.905 18.805 -1.901 RESID 3 (A): H 8.357 8.357 7.915 0.442 RESID 4 (C): N 116.834 116.834 115.483 1.351 RESID 4 (C): HA 4.903 4.903 4.662 0.241 RESID 4 (C): CA 51.793 51.793 55.680 -3.887 RESID 4 (C): CB 41.294 41.294 30.245 11.049 RESID 4 (C): H 8.145 8.145 7.496 0.649 RESID 5 (T): N 121.220 121.220 117.995 3.225 RESID 5 (T): HA 4.481 4.481 4.780 -0.299 RESID 5 (T): CA 58.256 58.256 60.074 -1.818 RESID 5 (T): CB 67.043 67.043 68.487 -1.444 RESID 5 (T): H 9.070 9.070 8.629 0.441 RESID 6 (P): HA 4.252 4.252 4.447 -0.195 RESID 6 (P): CA 59.239 59.239 62.325 -3.086 RESID 6 (P): CB 30.529 30.529 32.345 -1.816 RESID 7 (L): N 119.270 119.270 120.127 -0.857 RESID 7 (L): HA 3.256 3.256 3.914 -0.658 RESID 7 (L): CA 54.060 54.060 55.328 -1.268 RESID 7 (L): CB 39.206 39.206 42.248 -3.042 RESID 7 (L): H 7.797 7.797 7.975 -0.178 RESID 8 (L): N 119.586 119.586 121.571 -1.985 RESID 8 (L): HA 3.822 3.822 3.895 -0.073 RESID 8 (L): CA 54.923 54.923 55.779 -0.856 RESID 8 (L): CB 36.602 36.602 39.512 -2.910 RESID 8 (L): H 9.465 9.465 8.729 0.736 RESID 9 (H): N 117.507 117.507 116.149 1.358 RESID 9 (H): HA 4.746 4.746 4.694 0.052 RESID 9 (H): CA 52.427 52.427 54.457 -2.030 RESID 9 (H): CB 27.108 27.108 33.929 -6.821 RESID 9 (H): H 8.159 8.159 7.908 0.251 RESID 10 (D): N 119.492 119.492 121.612 -2.120 RESID 10 (D): HA 4.883 4.883 4.658 0.225 RESID 10 (D): CA 52.338 52.338 55.556 -3.217 RESID 10 (D): CB 39.470 39.470 40.580 -1.110 RESID 10 (D): H 8.341 8.341 8.606 -0.265 RESID 11 (C): N 121.767 121.767 121.412 0.355 RESID 11 (C): HA 5.129 5.129 4.859 0.270 RESID 11 (C): CA 52.756 52.756 56.786 -4.030 RESID 11 (C): CB 42.236 42.236 27.756 14.479 RESID 11 (C): H 8.017 8.017 8.438 -0.421 RESID 12 (S): N 118.618 118.618 119.800 -1.182 RESID 12 (S): HA 3.759 3.759 4.100 -0.341 RESID 12 (S): CB 59.972 59.972 62.901 -2.929 RESID 12 (S): H 8.844 8.844 8.505 0.339 RESID 13 (H): N 117.166 117.166 116.954 0.212 RESID 13 (H): HA 4.622 4.622 4.763 -0.141 RESID 13 (H): CB 25.453 25.453 29.858 -4.405 RESID 13 (H): H 8.547 8.547 8.302 0.245 RESID 14 (D): N 117.382 117.382 119.792 -2.410 RESID 14 (D): HA 4.691 4.691 4.947 -0.256 RESID 14 (D): CA 51.192 51.192 53.745 -2.553 RESID 14 (D): CB 36.424 36.424 42.007 -5.583 RESID 14 (D): H 7.224 7.224 7.800 -0.576 RESID 15 (R): N 124.498 124.498 121.526 2.972 RESID 15 (R): HA 4.717 4.717 4.239 0.478 RESID 15 (R): CA 53.533 53.533 58.616 -5.083 RESID 15 (R): CB 30.392 30.392 30.866 -0.474 RESID 15 (R): H 9.004 9.004 8.389 0.615 RESID 16 (H): N 116.269 116.269 117.960 -1.691 RESID 16 (H): HA 5.068 5.068 4.787 0.281 RESID 16 (H): CA 52.475 52.475 54.792 -2.317 RESID 16 (H): CB 25.676 25.676 29.628 -3.952 RESID 16 (H): H 8.528 8.528 8.424 0.104 RESID 17 (S): N 112.719 112.719 115.898 -3.179 RESID 17 (S): HA 4.493 4.493 4.468 0.025 RESID 17 (S): CA 56.591 56.591 58.810 -2.219 RESID 17 (S): CB 62.736 62.736 63.512 -0.776 RESID 17 (S): H 7.503 7.503 8.407 -0.904 RESID 18 (C): N 122.070 122.070 119.670 2.400 RESID 18 (C): HA 5.074 5.074 4.431 0.643 RESID 18 (C): CA 54.574 54.574 59.765 -5.191 RESID 18 (C): CB 36.825 36.825 27.342 9.483 RESID 18 (C): H 8.651 8.651 7.948 0.703 RESID 19 (C): N 118.243 118.243 122.362 -4.119 RESID 19 (C): HA 4.520 4.520 4.449 0.071 RESID 19 (C): CA 52.548 52.548 59.316 -6.768 RESID 19 (C): CB 39.390 39.390 27.873 11.517 RESID 19 (C): H 8.936 8.936 8.256 0.680 RESID 20 (R): N 116.858 116.858 122.834 -5.976 RESID 20 (R): HA 4.099 4.099 4.032 0.068 RESID 20 (R): CA 53.005 53.005 56.644 -3.639 RESID 20 (R): CB 29.629 29.629 30.961 -1.332 RESID 20 (R): H 8.136 8.136 8.393 -0.257 RESID 21 (G): N 110.611 110.611 109.628 0.983 RESID 21 (G): CA 41.796 41.796 43.376 -1.580 RESID 21 (G): H 7.569 7.569 7.575 -0.007 RESID 22 (D): N 121.161 121.161 119.952 1.209 RESID 22 (D): HA 4.335 4.335 4.548 -0.213 RESID 22 (D): CA 53.663 53.663 56.432 -2.769 RESID 22 (D): CB 36.384 36.384 41.156 -4.772 RESID 22 (D): H 8.674 8.674 8.887 -0.213 RESID 23 (M): N 114.811 114.811 116.416 -1.605 RESID 23 (M): HA 4.218 4.218 4.242 -0.024 RESID 23 (M): CA 53.190 53.190 55.941 -2.751 RESID 23 (M): CB 30.586 30.586 34.147 -3.561 RESID 23 (M): H 8.333 8.333 7.911 0.422 RESID 24 (F): N 116.019 116.019 114.618 1.401 RESID 24 (F): HA 4.827 4.827 4.804 0.023 RESID 24 (F): CA 58.541 58.541 56.958 1.583 RESID 24 (F): CB 38.796 38.796 41.737 -2.942 RESID 24 (F): H 7.821 7.821 7.911 -0.090 RESID 25 (K): N 123.768 123.768 119.804 3.964 RESID 25 (K): HA 4.046 4.046 3.992 0.054 RESID 25 (K): CA 54.638 54.638 56.413 -1.775 RESID 25 (K): CB 31.077 31.077 33.376 -2.299 RESID 25 (K): H 9.119 9.119 8.161 0.958 RESID 26 (Y): N 123.059 123.059 120.090 2.969 RESID 26 (Y): HA 4.999 4.999 4.388 0.611 RESID 26 (Y): CA 53.820 53.820 58.071 -4.251 RESID 26 (Y): CB 34.741 34.741 39.221 -4.480 RESID 26 (Y): H 7.884 7.884 7.550 0.334 RESID 27 (V): N 116.468 116.468 118.766 -2.298 RESID 27 (V): HA 4.371 4.371 4.558 -0.187 RESID 27 (V): CA 57.515 57.515 59.563 -2.048 RESID 27 (V): CB 31.945 31.945 35.706 -3.761 RESID 27 (V): H 9.012 9.012 9.020 -0.008 RESID 28 (C): N 124.932 124.932 127.399 -2.467 RESID 28 (C): HA 4.754 4.754 4.716 0.038 RESID 28 (C): CA 52.200 52.200 57.895 -5.695 RESID 28 (C): CB 37.787 37.787 26.736 11.050 RESID 28 (C): H 8.874 8.874 8.877 -0.003 RESID 29 (D): N 131.592 131.592 129.181 2.411 RESID 29 (D): HA 4.945 4.945 4.847 0.098 RESID 29 (D): CA 50.056 50.056 53.715 -3.659 RESID 29 (D): CB 38.469 38.469 44.178 -5.709 RESID 29 (D): H 8.603 8.603 8.743 -0.140 RESID 30 (C): N 122.694 122.694 118.564 4.130 RESID 30 (C): HA 5.803 5.803 4.972 0.831 RESID 30 (C): CA 52.389 52.389 58.016 -5.627 RESID 30 (C): CB 43.933 43.933 29.877 14.056 RESID 30 (C): H 8.480 8.480 8.307 0.173 RESID 31 (F): N 121.135 121.135 121.067 0.068 RESID 31 (F): HA 4.787 4.787 4.683 0.104 RESID 31 (F): CB 38.328 38.328 43.432 -5.104 RESID 31 (F): H 9.062 9.062 8.863 0.199 RESID 32 (Y): N 120.021 120.021 116.648 3.373 RESID 32 (Y): HA 4.990 4.990 5.330 -0.340 RESID 32 (Y): CA 52.739 52.739 54.686 -1.947 RESID 32 (Y): CB 35.482 35.482 39.727 -4.245 RESID 32 (Y): H 8.614 8.614 8.599 0.015 RESID 33 (P): HA 4.500 4.500 4.345 0.155 RESID 33 (P): CA 60.489 60.489 63.393 -2.904 RESID 33 (P): CB 29.653 29.653 30.683 -1.030 RESID 34 (E): N 119.222 119.222 118.904 0.318 RESID 34 (E): HA 4.345 4.345 3.996 0.349 RESID 34 (E): CA 53.697 53.697 57.676 -3.979 RESID 34 (E): CB 26.059 26.059 28.637 -2.578 RESID 34 (E): H 8.516 8.516 8.831 -0.315 RESID 35 (G): N 109.836 109.836 104.864 4.972 RESID 35 (G): CA 42.419 42.419 44.918 -2.499 RESID 35 (G): H 8.209 8.209 7.670 0.539 RESID 36 (E): N 119.666 119.666 121.384 -1.718 RESID 36 (E): HA 4.225 4.225 3.688 0.537 RESID 36 (E): CA 53.566 53.566 56.731 -3.165 RESID 36 (E): CB 26.170 26.170 29.361 -3.191 RESID 36 (E): H 8.190 8.190 8.604 -0.414 RESID 37 (D): N 117.788 117.788 118.772 -0.984 RESID 37 (D): HA 4.530 4.530 4.559 -0.029 RESID 37 (D): CA 50.834 50.834 54.837 -4.003 RESID 37 (D): CB 36.123 36.123 40.531 -4.408 RESID 37 (D): H 8.305 8.305 8.480 -0.175 RESID 38 (K): N 119.545 119.545 119.516 0.029 RESID 38 (K): HA 4.466 4.466 4.574 -0.108 RESID 38 (K): CA 53.348 53.348 56.813 -3.465 RESID 38 (K): CB 30.614 30.614 34.541 -3.927 RESID 38 (K): H 7.950 7.950 7.567 0.383 RESID 39 (T): N 115.195 115.195 114.663 0.532 RESID 39 (T): HA 4.323 4.323 4.758 -0.435 RESID 39 (T): CA 59.508 59.508 61.827 -2.319 RESID 39 (T): CB 67.653 67.653 71.897 -4.244 RESID 39 (T): H 7.888 7.888 8.018 -0.130 RESID 40 (E): N 124.664 124.664 123.938 0.726 RESID 40 (E): HA 3.966 3.966 4.895 -0.929 RESID 40 (E): CA 53.029 53.029 55.267 -2.238 RESID 40 (E): CB 26.467 26.467 30.359 -3.892 RESID 40 (E): H 8.345 8.345 8.573 -0.228 RESID 41 (V): N 124.551 124.551 126.702 -2.151 RESID 41 (V): HA 4.101 4.101 4.381 -0.280 RESID 41 (V): CA 58.395 58.395 61.456 -3.061 RESID 41 (V): CB 30.895 30.895 33.276 -2.381 RESID 41 (V): H 8.377 8.377 8.818 -0.441 RESID 42 (C): N 122.732 122.732 126.588 -3.856 RESID 42 (C): HA 5.755 5.755 5.346 0.409 RESID 42 (C): CA 51.844 51.844 57.523 -5.679 RESID 42 (C): CB 46.480 46.480 30.688 15.792 RESID 42 (C): H 8.712 8.712 9.116 -0.404 RESID 43 (S): N 117.527 117.527 115.783 1.744 RESID 43 (S): HA 5.220 5.220 5.288 -0.068 RESID 43 (S): CA 54.110 54.110 56.808 -2.698 RESID 43 (S): CB 64.091 64.091 65.852 -1.761 RESID 43 (S): H 8.828 8.828 8.980 -0.152 RESID 44 (C): N 120.721 120.721 122.838 -2.117 RESID 44 (C): HA 5.213 5.213 4.667 0.546 RESID 44 (C): CA 53.028 53.028 59.844 -6.816 RESID 44 (C): CB 36.825 36.825 26.242 10.583 RESID 44 (C): H 7.936 7.936 8.803 -0.867 RESID 45 (Q): N 124.614 124.614 124.666 -0.052 RESID 45 (Q): HA 4.644 4.644 4.696 -0.052 RESID 45 (Q): CB 26.433 26.433 33.683 -7.250 RESID 45 (Q): H 9.892 9.892 9.364 0.528 RESID 46 (Q): N 120.933 120.933 118.726 2.207 RESID 46 (Q): HA 5.026 5.026 4.669 0.357 RESID 46 (Q): CB 25.665 25.665 28.407 -2.742 RESID 46 (Q): H 8.849 8.849 8.628 0.221 RESID 47 (P): HA 4.520 4.520 4.623 -0.103 RESID 47 (P): CA 60.407 60.407 62.307 -1.900 RESID 47 (P): CB 29.749 29.749 33.003 -3.254 RESID 48 (K): N 124.003 124.003 120.920 3.083 RESID 48 (K): HA 4.053 4.053 3.945 0.108 RESID 48 (K): CA 56.584 56.584 60.526 -3.942 RESID 48 (K): CB 30.564 30.564 32.167 -1.603 RESID 48 (K): H 8.931 8.931 8.781 0.150 RESID 49 (S): N 113.527 113.527 114.030 -0.503 RESID 49 (S): HA 3.995 3.995 4.158 -0.163 RESID 49 (S): CA 55.458 55.458 62.199 -6.741 RESID 49 (S): CB 61.270 61.270 62.583 -1.313 RESID 49 (S): H 8.702 8.702 8.223 0.479 RESID 50 (H): N 119.669 119.669 120.922 -1.253 RESID 50 (H): HA 4.327 4.327 4.330 -0.003 RESID 50 (H): CB 26.455 26.455 29.848 -3.393 RESID 50 (H): H 7.664 7.664 8.521 -0.857 RESID 51 (K): N 120.030 120.030 119.436 0.594 RESID 51 (K): HA 4.093 4.093 4.075 0.018 RESID 51 (K): CA 56.752 56.752 59.187 -2.435 RESID 51 (K): CB 30.381 30.381 32.141 -1.760 RESID 51 (K): H 7.825 7.825 8.120 -0.295 RESID 52 (I): N 118.914 118.914 119.833 -0.919 RESID 52 (I): HA 3.721 3.721 3.623 0.098 RESID 52 (I): CA 61.825 61.825 65.263 -3.438 RESID 52 (I): CB 35.006 35.006 37.550 -2.544 RESID 52 (I): H 8.223 8.223 8.065 0.158 RESID 53 (A): N 120.985 120.985 121.865 -0.880 RESID 53 (A): HA 3.956 3.956 3.873 0.083 RESID 53 (A): CA 53.143 53.143 55.556 -2.413 RESID 53 (A): CB 16.746 16.746 17.779 -1.033 RESID 53 (A): H 8.066 8.066 8.262 -0.196 RESID 54 (E): N 115.137 115.137 118.042 -2.905 RESID 54 (E): HA 3.933 3.933 3.947 -0.014 RESID 54 (E): CB 26.848 26.848 29.351 -2.503 RESID 54 (E): H 8.160 8.160 8.193 -0.033 RESID 55 (K): N 118.610 118.610 119.799 -1.189 RESID 55 (K): HA 4.156 4.156 4.068 0.088 RESID 55 (K): CA 56.427 56.427 59.694 -3.267 RESID 55 (K): H 7.732 7.732 8.041 -0.309 RESID 56 (I): N 119.173 119.173 120.854 -1.681 RESID 56 (I): HA 3.627 3.627 3.608 0.019 RESID 56 (I): CA 62.898 62.898 65.405 -2.507 RESID 56 (I): CB 35.143 35.143 37.682 -2.539 RESID 56 (I): H 8.022 8.022 8.233 -0.211 RESID 57 (I): N 120.239 120.239 120.114 0.125 RESID 57 (I): HA 3.588 3.588 3.549 0.039 RESID 57 (I): CA 62.898 62.898 64.435 -1.537 RESID 57 (I): CB 35.037 35.037 36.094 -1.057 RESID 57 (I): H 8.370 8.370 8.182 0.188 RESID 58 (D): N 118.234 118.234 120.191 -1.957 RESID 58 (D): HA 4.412 4.412 4.266 0.146 RESID 58 (D): CA 54.174 54.174 57.618 -3.444 RESID 58 (D): CB 36.195 36.195 40.000 -3.805 RESID 58 (D): H 8.458 8.458 8.457 0.001 RESID 59 (K): N 119.380 119.380 120.145 -0.765 RESID 59 (K): HA 4.250 4.250 3.944 0.306 RESID 59 (K): CA 54.931 54.931 59.293 -4.362 RESID 59 (K): CB 30.061 30.061 32.502 -2.441 RESID 59 (K): H 7.928 7.928 8.063 -0.135 RESID 60 (A): N 123.604 123.604 121.212 2.392 RESID 60 (A): HA 3.985 3.985 4.080 -0.095 RESID 60 (A): CA 52.813 52.813 54.802 -1.989 RESID 60 (A): CB 15.797 15.797 18.536 -2.739 RESID 60 (A): H 8.699 8.699 7.843 0.856 RESID 61 (K): N 115.317 115.317 116.715 -1.398 RESID 61 (K): HA 4.018 4.018 4.124 -0.106 RESID 61 (K): CA 56.785 56.785 57.643 -0.858 RESID 61 (K): CB 30.507 30.507 32.954 -2.447 RESID 61 (K): H 8.361 8.361 8.018 0.343 RESID 62 (T): N 107.298 107.298 110.953 -3.655 RESID 62 (T): HA 4.368 4.368 4.036 0.332 RESID 62 (T): CA 60.427 60.427 63.939 -3.512 RESID 62 (T): CB 67.179 67.179 67.674 -0.495 RESID 62 (T): H 7.510 7.510 8.615 -1.105 RESID 63 (T): N 115.701 115.701 114.505 1.196 RESID 63 (T): HA 4.328 4.328 4.275 0.053 RESID 63 (T): CA 61.695 61.695 63.941 -2.246 RESID 63 (T): CB 67.641 67.641 69.318 -1.677 RESID 63 (T): H 7.651 7.651 8.104 -0.453 N HA C CA CB H RESID 3 (A): 5.033 0.074 ----- -2.972 -1.901 0.442 RESID 4 (C): 1.351 0.241 ----- -3.887 11.049 0.649 RESID 5 (T): 3.225 -0.299 ----- -1.818 -1.444 0.441 RESID 6 (P): ----- -0.195 ----- -3.086 -1.816 ----- RESID 7 (L): -0.857 -0.658 ----- -1.268 -3.042 -0.178 RESID 8 (L): -1.985 -0.073 ----- -0.856 -2.910 0.736 RESID 9 (H): 1.358 0.052 ----- -2.030 -6.821 0.251 RESID 10 (D): -2.120 0.225 ----- -3.217 -1.110 -0.265 RESID 11 (C): 0.355 0.270 ----- -4.030 14.479 -0.421 RESID 12 (S): -1.182 -0.341 ----- ----- -2.929 0.339 RESID 13 (H): 0.212 -0.141 ----- ----- -4.405 0.245 RESID 14 (D): -2.410 -0.256 ----- -2.553 -5.583 -0.576 RESID 15 (R): 2.972 0.478 ----- -5.083 -0.474 0.615 RESID 16 (H): -1.691 0.281 ----- -2.317 -3.952 0.104 RESID 17 (S): -3.179 0.025 ----- -2.219 -0.776 -0.904 RESID 18 (C): 2.400 0.643 ----- -5.191 9.483 0.703 RESID 19 (C): -4.119 0.071 ----- -6.768 11.517 0.680 RESID 20 (R): -5.976 0.068 ----- -3.639 -1.332 -0.257 RESID 21 (G): 0.983 ----- ----- -1.580 ----- -0.007 RESID 22 (D): 1.209 -0.213 ----- -2.769 -4.772 -0.213 RESID 23 (M): -1.605 -0.024 ----- -2.751 -3.561 0.422 RESID 24 (F): 1.401 0.023 ----- 1.583 -2.942 -0.090 RESID 25 (K): 3.964 0.054 ----- -1.775 -2.299 0.958 RESID 26 (Y): 2.969 0.611 ----- -4.251 -4.480 0.334 RESID 27 (V): -2.298 -0.187 ----- -2.048 -3.761 -0.008 RESID 28 (C): -2.467 0.038 ----- -5.695 11.050 -0.003 RESID 29 (D): 2.411 0.098 ----- -3.659 -5.709 -0.140 RESID 30 (C): 4.130 0.831 ----- -5.627 14.056 0.173 RESID 31 (F): 0.068 0.104 ----- ----- -5.104 0.199 RESID 32 (Y): 3.373 -0.340 ----- -1.947 -4.245 0.015 RESID 33 (P): ----- 0.155 ----- -2.904 -1.030 ----- RESID 34 (E): 0.318 0.349 ----- -3.979 -2.578 -0.315 RESID 35 (G): 4.972 ----- ----- -2.499 ----- 0.539 RESID 36 (E): -1.718 0.537 ----- -3.165 -3.191 -0.414 RESID 37 (D): -0.984 -0.029 ----- -4.003 -4.408 -0.175 RESID 38 (K): 0.029 -0.108 ----- -3.465 -3.927 0.383 RESID 39 (T): 0.532 -0.435 ----- -2.319 -4.244 -0.130 RESID 40 (E): 0.726 -0.929 ----- -2.238 -3.892 -0.228 RESID 41 (V): -2.151 -0.280 ----- -3.061 -2.381 -0.441 RESID 42 (C): -3.856 0.409 ----- -5.679 15.792 -0.404 RESID 43 (S): 1.744 -0.068 ----- -2.698 -1.761 -0.152 RESID 44 (C): -2.117 0.546 ----- -6.816 10.583 -0.867 RESID 45 (Q): -0.052 -0.052 ----- ----- -7.250 0.528 RESID 46 (Q): 2.207 0.357 ----- ----- -2.742 0.221 RESID 47 (P): ----- -0.103 ----- -1.900 -3.254 ----- RESID 48 (K): 3.083 0.108 ----- -3.942 -1.603 0.150 RESID 49 (S): -0.503 -0.163 ----- -6.741 -1.313 0.479 RESID 50 (H): -1.253 -0.003 ----- ----- -3.393 -0.857 RESID 51 (K): 0.594 0.018 ----- -2.435 -1.760 -0.295 RESID 52 (I): -0.919 0.098 ----- -3.438 -2.544 0.158 RESID 53 (A): -0.880 0.083 ----- -2.413 -1.033 -0.196 RESID 54 (E): -2.905 -0.014 ----- ----- -2.503 -0.033 RESID 55 (K): -1.189 0.088 ----- -3.267 ----- -0.309 RESID 56 (I): -1.681 0.019 ----- -2.507 -2.539 -0.211 RESID 57 (I): 0.125 0.039 ----- -1.537 -1.057 0.188 RESID 58 (D): -1.957 0.146 ----- -3.444 -3.805 0.001 RESID 59 (K): -0.765 0.306 ----- -4.362 -2.441 -0.135 RESID 60 (A): 2.392 -0.095 ----- -1.989 -2.739 0.856 RESID 61 (K): -1.398 -0.106 ----- -0.858 -2.447 0.343 RESID 62 (T): -3.655 0.332 ----- -3.512 -0.495 -1.105 RESID 63 (T): 1.196 0.053 ----- -2.246 -1.677 -0.453 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 59 Average Difference: 0.021 +/- 2.383 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 64 Average Difference: -0.050 +/- 0.304 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: 3.486 ppm Count: 55 Average Difference: 3.123 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 5.509 ppm Count: 59 Average Difference: 0.849 +/- 5.490 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 59 Average Difference: -0.024 +/- 0.448 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 120.401 0.710 RESID 2 (K): HA 4.325 4.325 4.490 -0.165 RESID 2 (K): CA 53.663 53.663 56.465 -2.802 RESID 2 (K): CB 30.415 30.415 33.401 -2.986 RESID 2 (K): H 8.492 8.492 8.360 0.132 RESID 3 (A): N 126.440 126.440 126.073 0.367 RESID 3 (A): HA 4.425 4.425 4.335 0.090 RESID 3 (A): CA 49.447 49.447 52.233 -2.786 RESID 3 (A): CB 16.905 16.905 19.132 -2.227 RESID 3 (A): H 8.357 8.357 7.844 0.513 RESID 4 (C): N 116.834 116.834 120.507 -3.673 RESID 4 (C): HA 4.903 4.903 4.649 0.254 RESID 4 (C): CA 51.793 51.793 57.972 -6.179 RESID 4 (C): CB 41.294 41.294 30.151 11.143 RESID 4 (C): H 8.145 8.145 8.389 -0.244 RESID 5 (T): N 121.220 121.220 118.397 2.823 RESID 5 (T): HA 4.481 4.481 4.799 -0.318 RESID 5 (T): CA 58.256 58.256 60.510 -2.254 RESID 5 (T): CB 67.043 67.043 69.770 -2.727 RESID 5 (T): H 9.070 9.070 8.521 0.549 RESID 6 (P): HA 4.252 4.252 4.458 -0.206 RESID 6 (P): CA 59.239 59.239 62.087 -2.848 RESID 6 (P): CB 30.529 30.529 32.451 -1.922 RESID 7 (L): N 119.270 119.270 119.874 -0.604 RESID 7 (L): HA 3.256 3.256 3.877 -0.621 RESID 7 (L): CA 54.060 54.060 55.448 -1.388 RESID 7 (L): CB 39.206 39.206 42.274 -3.068 RESID 7 (L): H 7.797 7.797 7.950 -0.153 RESID 8 (L): N 119.586 119.586 121.588 -2.002 RESID 8 (L): HA 3.822 3.822 3.905 -0.083 RESID 8 (L): CA 54.923 54.923 55.762 -0.839 RESID 8 (L): CB 36.602 36.602 39.505 -2.903 RESID 8 (L): H 9.465 9.465 8.731 0.734 RESID 9 (H): N 117.507 117.507 116.614 0.893 RESID 9 (H): HA 4.746 4.746 4.752 -0.006 RESID 9 (H): CA 52.427 52.427 54.358 -1.931 RESID 9 (H): CB 27.108 27.108 33.782 -6.674 RESID 9 (H): H 8.159 8.159 8.087 0.072 RESID 10 (D): N 119.492 119.492 121.494 -2.002 RESID 10 (D): HA 4.883 4.883 4.742 0.141 RESID 10 (D): CA 52.338 52.338 55.800 -3.462 RESID 10 (D): CB 39.470 39.470 40.867 -1.397 RESID 10 (D): H 8.341 8.341 8.610 -0.269 RESID 11 (C): N 121.767 121.767 119.455 2.312 RESID 11 (C): HA 5.129 5.129 4.930 0.199 RESID 11 (C): CA 52.756 52.756 56.851 -4.095 RESID 11 (C): CB 42.236 42.236 29.010 13.226 RESID 11 (C): H 8.017 8.017 8.434 -0.417 RESID 12 (S): N 118.618 118.618 119.345 -0.727 RESID 12 (S): HA 3.759 3.759 4.126 -0.367 RESID 12 (S): CB 59.972 59.972 62.632 -2.659 RESID 12 (S): H 8.844 8.844 8.530 0.314 RESID 13 (H): N 117.166 117.166 116.112 1.054 RESID 13 (H): HA 4.622 4.622 4.570 0.052 RESID 13 (H): CB 25.453 25.453 30.212 -4.759 RESID 13 (H): H 8.547 8.547 7.944 0.603 RESID 14 (D): N 117.382 117.382 118.438 -1.056 RESID 14 (D): HA 4.691 4.691 4.830 -0.139 RESID 14 (D): CA 51.192 51.192 53.995 -2.803 RESID 14 (D): CB 36.424 36.424 41.988 -5.564 RESID 14 (D): H 7.224 7.224 7.758 -0.534 RESID 15 (R): N 124.498 124.498 124.784 -0.286 RESID 15 (R): HA 4.717 4.717 4.330 0.387 RESID 15 (R): CA 53.533 53.533 57.415 -3.882 RESID 15 (R): CB 30.392 30.392 30.511 -0.119 RESID 15 (R): H 9.004 9.004 8.593 0.411 RESID 16 (H): N 116.269 116.269 115.621 0.648 RESID 16 (H): HA 5.068 5.068 4.724 0.344 RESID 16 (H): CA 52.475 52.475 55.080 -2.605 RESID 16 (H): CB 25.676 25.676 30.319 -4.643 RESID 16 (H): H 8.528 8.528 8.468 0.060 RESID 17 (S): N 112.719 112.719 113.889 -1.170 RESID 17 (S): HA 4.493 4.493 4.503 -0.010 RESID 17 (S): CA 56.591 56.591 58.766 -2.175 RESID 17 (S): CB 62.736 62.736 64.501 -1.765 RESID 17 (S): H 7.503 7.503 7.649 -0.146 RESID 18 (C): N 122.070 122.070 122.400 -0.330 RESID 18 (C): HA 5.074 5.074 4.434 0.640 RESID 18 (C): CA 54.574 54.574 59.877 -5.303 RESID 18 (C): CB 36.825 36.825 25.995 10.830 RESID 18 (C): H 8.651 8.651 8.029 0.622 RESID 19 (C): N 118.243 118.243 124.961 -6.718 RESID 19 (C): HA 4.520 4.520 4.367 0.153 RESID 19 (C): CA 52.548 52.548 59.771 -7.223 RESID 19 (C): CB 39.390 39.390 28.063 11.327 RESID 19 (C): H 8.936 8.936 8.390 0.546 RESID 20 (R): N 116.858 116.858 121.280 -4.422 RESID 20 (R): HA 4.099 4.099 4.115 -0.016 RESID 20 (R): CA 53.005 53.005 56.658 -3.653 RESID 20 (R): CB 29.629 29.629 31.889 -2.260 RESID 20 (R): H 8.136 8.136 8.553 -0.417 RESID 21 (G): N 110.611 110.611 105.968 4.643 RESID 21 (G): CA 41.796 41.796 43.067 -1.271 RESID 21 (G): H 7.569 7.569 8.136 -0.567 RESID 22 (D): N 121.161 121.161 120.383 0.778 RESID 22 (D): HA 4.335 4.335 4.390 -0.055 RESID 22 (D): CA 53.663 53.663 56.950 -3.287 RESID 22 (D): CB 36.384 36.384 41.047 -4.663 RESID 22 (D): H 8.674 8.674 8.769 -0.095 RESID 23 (M): N 114.811 114.811 114.512 0.299 RESID 23 (M): HA 4.218 4.218 4.227 -0.009 RESID 23 (M): CA 53.190 53.190 55.304 -2.114 RESID 23 (M): CB 30.586 30.586 34.709 -4.123 RESID 23 (M): H 8.333 8.333 7.679 0.654 RESID 24 (F): N 116.019 116.019 117.626 -1.607 RESID 24 (F): HA 4.827 4.827 4.738 0.089 RESID 24 (F): CA 58.541 58.541 56.434 2.107 RESID 24 (F): CB 38.796 38.796 41.739 -2.943 RESID 24 (F): H 7.821 7.821 7.897 -0.076 RESID 25 (K): N 123.768 123.768 122.846 0.922 RESID 25 (K): HA 4.046 4.046 3.805 0.241 RESID 25 (K): CA 54.638 54.638 56.977 -2.339 RESID 25 (K): CB 31.077 31.077 32.740 -1.663 RESID 25 (K): H 9.119 9.119 8.426 0.693 RESID 26 (Y): N 123.059 123.059 118.666 4.393 RESID 26 (Y): HA 4.999 4.999 4.337 0.662 RESID 26 (Y): CA 53.820 53.820 58.446 -4.626 RESID 26 (Y): CB 34.741 34.741 38.977 -4.236 RESID 26 (Y): H 7.884 7.884 7.434 0.450 RESID 27 (V): N 116.468 116.468 119.130 -2.662 RESID 27 (V): HA 4.371 4.371 4.528 -0.157 RESID 27 (V): CA 57.515 57.515 59.619 -2.104 RESID 27 (V): CB 31.945 31.945 35.594 -3.649 RESID 27 (V): H 9.012 9.012 9.184 -0.172 RESID 28 (C): N 124.932 124.932 127.597 -2.665 RESID 28 (C): HA 4.754 4.754 4.888 -0.134 RESID 28 (C): CA 52.200 52.200 57.382 -5.182 RESID 28 (C): CB 37.787 37.787 27.619 10.168 RESID 28 (C): H 8.874 8.874 8.962 -0.088 RESID 29 (D): N 131.592 131.592 128.960 2.632 RESID 29 (D): HA 4.945 4.945 4.849 0.096 RESID 29 (D): CA 50.056 50.056 53.830 -3.774 RESID 29 (D): CB 38.469 38.469 43.967 -5.498 RESID 29 (D): H 8.603 8.603 8.571 0.032 RESID 30 (C): N 122.694 122.694 118.020 4.674 RESID 30 (C): HA 5.803 5.803 4.857 0.946 RESID 30 (C): CA 52.389 52.389 57.864 -5.475 RESID 30 (C): CB 43.933 43.933 30.619 13.314 RESID 30 (C): H 8.480 8.480 8.131 0.349 RESID 31 (F): N 121.135 121.135 119.533 1.602 RESID 31 (F): HA 4.787 4.787 4.476 0.311 RESID 31 (F): CB 38.328 38.328 43.192 -4.864 RESID 31 (F): H 9.062 9.062 8.542 0.520 RESID 32 (Y): N 120.021 120.021 119.002 1.019 RESID 32 (Y): HA 4.990 4.990 4.978 0.012 RESID 32 (Y): CA 52.739 52.739 54.622 -1.883 RESID 32 (Y): CB 35.482 35.482 38.028 -2.546 RESID 32 (Y): H 8.614 8.614 8.638 -0.024 RESID 33 (P): HA 4.500 4.500 4.335 0.165 RESID 33 (P): CA 60.489 60.489 63.179 -2.691 RESID 33 (P): CB 29.653 29.653 30.576 -0.923 RESID 34 (E): N 119.222 119.222 119.575 -0.353 RESID 34 (E): HA 4.345 4.345 3.964 0.381 RESID 34 (E): CA 53.697 53.697 57.450 -3.753 RESID 34 (E): CB 26.059 26.059 28.934 -2.875 RESID 34 (E): H 8.516 8.516 8.669 -0.153 RESID 35 (G): N 109.836 109.836 105.011 4.825 RESID 35 (G): CA 42.419 42.419 45.406 -2.987 RESID 35 (G): H 8.209 8.209 7.426 0.783 RESID 36 (E): N 119.666 119.666 119.807 -0.141 RESID 36 (E): HA 4.225 4.225 4.408 -0.183 RESID 36 (E): CA 53.566 53.566 57.007 -3.441 RESID 36 (E): CB 26.170 26.170 29.803 -3.633 RESID 36 (E): H 8.190 8.190 8.523 -0.333 RESID 37 (D): N 117.788 117.788 120.509 -2.721 RESID 37 (D): HA 4.530 4.530 4.692 -0.162 RESID 37 (D): CA 50.834 50.834 54.293 -3.459 RESID 37 (D): CB 36.123 36.123 40.732 -4.609 RESID 37 (D): H 8.305 8.305 8.474 -0.169 RESID 38 (K): N 119.545 119.545 116.644 2.901 RESID 38 (K): HA 4.466 4.466 4.564 -0.098 RESID 38 (K): CA 53.348 53.348 56.675 -3.327 RESID 38 (K): CB 30.614 30.614 34.248 -3.634 RESID 38 (K): H 7.950 7.950 8.038 -0.088 RESID 39 (T): N 115.195 115.195 117.304 -2.109 RESID 39 (T): HA 4.323 4.323 4.472 -0.149 RESID 39 (T): CA 59.508 59.508 62.747 -3.239 RESID 39 (T): CB 67.653 67.653 70.975 -3.322 RESID 39 (T): H 7.888 7.888 7.585 0.303 RESID 40 (E): N 124.664 124.664 125.712 -1.048 RESID 40 (E): HA 3.966 3.966 4.728 -0.762 RESID 40 (E): CA 53.029 53.029 55.075 -2.046 RESID 40 (E): CB 26.467 26.467 31.179 -4.712 RESID 40 (E): H 8.345 8.345 8.405 -0.060 RESID 41 (V): N 124.551 124.551 123.545 1.006 RESID 41 (V): HA 4.101 4.101 4.309 -0.208 RESID 41 (V): CA 58.395 58.395 61.223 -2.828 RESID 41 (V): CB 30.895 30.895 31.513 -0.618 RESID 41 (V): H 8.377 8.377 8.327 0.050 RESID 42 (C): N 122.732 122.732 127.159 -4.427 RESID 42 (C): HA 5.755 5.755 5.263 0.492 RESID 42 (C): CA 51.844 51.844 57.637 -5.793 RESID 42 (C): CB 46.480 46.480 31.295 15.185 RESID 42 (C): H 8.712 8.712 8.850 -0.138 RESID 43 (S): N 117.527 117.527 115.849 1.678 RESID 43 (S): HA 5.220 5.220 5.306 -0.086 RESID 43 (S): CA 54.110 54.110 56.492 -2.382 RESID 43 (S): CB 64.091 64.091 65.483 -1.392 RESID 43 (S): H 8.828 8.828 8.991 -0.163 RESID 44 (C): N 120.721 120.721 122.281 -1.560 RESID 44 (C): HA 5.213 5.213 4.689 0.524 RESID 44 (C): CA 53.028 53.028 59.813 -6.785 RESID 44 (C): CB 36.825 36.825 26.503 10.322 RESID 44 (C): H 7.936 7.936 8.757 -0.821 RESID 45 (Q): N 124.614 124.614 124.915 -0.301 RESID 45 (Q): HA 4.644 4.644 4.645 -0.001 RESID 45 (Q): CB 26.433 26.433 33.964 -7.531 RESID 45 (Q): H 9.892 9.892 9.246 0.646 RESID 46 (Q): N 120.933 120.933 120.427 0.506 RESID 46 (Q): HA 5.026 5.026 4.715 0.311 RESID 46 (Q): CB 25.665 25.665 29.979 -4.314 RESID 46 (Q): H 8.849 8.849 8.549 0.300 RESID 47 (P): HA 4.520 4.520 4.560 -0.040 RESID 47 (P): CA 60.407 60.407 62.336 -1.929 RESID 47 (P): CB 29.749 29.749 32.952 -3.203 RESID 48 (K): N 124.003 124.003 120.936 3.067 RESID 48 (K): HA 4.053 4.053 3.949 0.104 RESID 48 (K): CA 56.584 56.584 60.332 -3.748 RESID 48 (K): CB 30.564 30.564 32.143 -1.579 RESID 48 (K): H 8.931 8.931 8.733 0.198 RESID 49 (S): N 113.527 113.527 114.015 -0.488 RESID 49 (S): HA 3.995 3.995 4.150 -0.155 RESID 49 (S): CA 55.458 55.458 62.003 -6.545 RESID 49 (S): CB 61.270 61.270 62.525 -1.255 RESID 49 (S): H 8.702 8.702 8.186 0.516 RESID 50 (H): N 119.669 119.669 119.583 0.086 RESID 50 (H): HA 4.327 4.327 4.421 -0.094 RESID 50 (H): CB 26.455 26.455 29.890 -3.435 RESID 50 (H): H 7.664 7.664 8.314 -0.650 RESID 51 (K): N 120.030 120.030 120.560 -0.530 RESID 51 (K): HA 4.093 4.093 4.363 -0.270 RESID 51 (K): CA 56.752 56.752 59.432 -2.680 RESID 51 (K): CB 30.381 30.381 32.351 -1.970 RESID 51 (K): H 7.825 7.825 8.084 -0.259 RESID 52 (I): N 118.914 118.914 120.048 -1.134 RESID 52 (I): HA 3.721 3.721 3.693 0.028 RESID 52 (I): CA 61.825 61.825 64.811 -2.986 RESID 52 (I): CB 35.006 35.006 37.622 -2.616 RESID 52 (I): H 8.223 8.223 8.117 0.106 RESID 53 (A): N 120.985 120.985 122.224 -1.239 RESID 53 (A): HA 3.956 3.956 4.013 -0.057 RESID 53 (A): CA 53.143 53.143 55.568 -2.425 RESID 53 (A): CB 16.746 16.746 18.012 -1.266 RESID 53 (A): H 8.066 8.066 8.289 -0.223 RESID 54 (E): N 115.137 115.137 117.855 -2.718 RESID 54 (E): HA 3.933 3.933 3.982 -0.049 RESID 54 (E): CB 26.848 26.848 29.102 -2.254 RESID 54 (E): H 8.160 8.160 8.235 -0.075 RESID 55 (K): N 118.610 118.610 120.260 -1.650 RESID 55 (K): HA 4.156 4.156 4.173 -0.017 RESID 55 (K): CA 56.427 56.427 58.956 -2.530 RESID 55 (K): H 7.732 7.732 7.967 -0.235 RESID 56 (I): N 119.173 119.173 120.614 -1.441 RESID 56 (I): HA 3.627 3.627 3.634 -0.007 RESID 56 (I): CA 62.898 62.898 65.407 -2.509 RESID 56 (I): CB 35.143 35.143 37.944 -2.801 RESID 56 (I): H 8.022 8.022 7.933 0.089 RESID 57 (I): N 120.239 120.239 120.200 0.039 RESID 57 (I): HA 3.588 3.588 3.517 0.072 RESID 57 (I): CA 62.898 62.898 66.044 -3.146 RESID 57 (I): CB 35.037 35.037 37.429 -2.392 RESID 57 (I): H 8.370 8.370 8.339 0.031 RESID 58 (D): N 118.234 118.234 120.438 -2.204 RESID 58 (D): HA 4.412 4.412 4.325 0.087 RESID 58 (D): CA 54.174 54.174 57.640 -3.466 RESID 58 (D): CB 36.195 36.195 40.172 -3.977 RESID 58 (D): H 8.458 8.458 8.110 0.348 RESID 59 (K): N 119.380 119.380 119.755 -0.375 RESID 59 (K): HA 4.250 4.250 4.032 0.218 RESID 59 (K): CA 54.931 54.931 58.879 -3.948 RESID 59 (K): CB 30.061 30.061 32.677 -2.616 RESID 59 (K): H 7.928 7.928 8.063 -0.135 RESID 60 (A): N 123.604 123.604 121.838 1.766 RESID 60 (A): HA 3.985 3.985 4.016 -0.031 RESID 60 (A): CA 52.813 52.813 55.011 -2.198 RESID 60 (A): CB 15.797 15.797 18.848 -3.051 RESID 60 (A): H 8.699 8.699 8.136 0.563 RESID 61 (K): N 115.317 115.317 117.958 -2.641 RESID 61 (K): HA 4.018 4.018 3.990 0.028 RESID 61 (K): CA 56.785 56.785 59.018 -2.233 RESID 61 (K): CB 30.507 30.507 32.840 -2.333 RESID 61 (K): H 8.361 8.361 8.223 0.138 RESID 62 (T): N 107.298 107.298 110.629 -3.331 RESID 62 (T): HA 4.368 4.368 4.077 0.291 RESID 62 (T): CA 60.427 60.427 63.799 -3.372 RESID 62 (T): CB 67.179 67.179 67.412 -0.233 RESID 62 (T): H 7.510 7.510 8.524 -1.014 RESID 63 (T): N 115.701 115.701 113.863 1.838 RESID 63 (T): HA 4.328 4.328 4.277 0.051 RESID 63 (T): CA 61.695 61.695 63.755 -2.060 RESID 63 (T): CB 67.641 67.641 69.423 -1.782 RESID 63 (T): H 7.651 7.651 8.369 -0.718 N HA C CA CB H RESID 3 (A): 0.367 0.090 ----- -2.786 -2.227 0.513 RESID 4 (C): -3.673 0.254 ----- -6.179 11.143 -0.244 RESID 5 (T): 2.823 -0.318 ----- -2.254 -2.727 0.549 RESID 6 (P): ----- -0.206 ----- -2.848 -1.922 ----- RESID 7 (L): -0.604 -0.621 ----- -1.388 -3.068 -0.153 RESID 8 (L): -2.002 -0.083 ----- -0.839 -2.903 0.734 RESID 9 (H): 0.893 -0.006 ----- -1.931 -6.674 0.072 RESID 10 (D): -2.002 0.141 ----- -3.462 -1.397 -0.269 RESID 11 (C): 2.312 0.199 ----- -4.095 13.226 -0.417 RESID 12 (S): -0.727 -0.367 ----- ----- -2.659 0.314 RESID 13 (H): 1.054 0.052 ----- ----- -4.759 0.603 RESID 14 (D): -1.056 -0.139 ----- -2.803 -5.564 -0.534 RESID 15 (R): -0.286 0.387 ----- -3.882 -0.119 0.411 RESID 16 (H): 0.648 0.344 ----- -2.605 -4.643 0.060 RESID 17 (S): -1.170 -0.010 ----- -2.175 -1.765 -0.146 RESID 18 (C): -0.330 0.640 ----- -5.303 10.830 0.622 RESID 19 (C): -6.718 0.153 ----- -7.223 11.327 0.546 RESID 20 (R): -4.422 -0.016 ----- -3.653 -2.260 -0.417 RESID 21 (G): 4.643 ----- ----- -1.271 ----- -0.567 RESID 22 (D): 0.778 -0.055 ----- -3.287 -4.663 -0.095 RESID 23 (M): 0.299 -0.009 ----- -2.114 -4.123 0.654 RESID 24 (F): -1.607 0.089 ----- 2.107 -2.943 -0.076 RESID 25 (K): 0.922 0.241 ----- -2.339 -1.663 0.693 RESID 26 (Y): 4.393 0.662 ----- -4.626 -4.236 0.450 RESID 27 (V): -2.662 -0.157 ----- -2.104 -3.649 -0.172 RESID 28 (C): -2.665 -0.134 ----- -5.182 10.168 -0.088 RESID 29 (D): 2.632 0.096 ----- -3.774 -5.498 0.032 RESID 30 (C): 4.674 0.946 ----- -5.475 13.314 0.349 RESID 31 (F): 1.602 0.311 ----- ----- -4.864 0.520 RESID 32 (Y): 1.019 0.012 ----- -1.883 -2.546 -0.024 RESID 33 (P): ----- 0.165 ----- -2.691 -0.923 ----- RESID 34 (E): -0.353 0.381 ----- -3.753 -2.875 -0.153 RESID 35 (G): 4.825 ----- ----- -2.987 ----- 0.783 RESID 36 (E): -0.141 -0.183 ----- -3.441 -3.633 -0.333 RESID 37 (D): -2.721 -0.162 ----- -3.459 -4.609 -0.169 RESID 38 (K): 2.901 -0.098 ----- -3.327 -3.634 -0.088 RESID 39 (T): -2.109 -0.149 ----- -3.239 -3.322 0.303 RESID 40 (E): -1.048 -0.762 ----- -2.046 -4.712 -0.060 RESID 41 (V): 1.006 -0.208 ----- -2.828 -0.618 0.050 RESID 42 (C): -4.427 0.492 ----- -5.793 15.185 -0.138 RESID 43 (S): 1.678 -0.086 ----- -2.382 -1.392 -0.163 RESID 44 (C): -1.560 0.524 ----- -6.785 10.322 -0.821 RESID 45 (Q): -0.301 -0.001 ----- ----- -7.531 0.646 RESID 46 (Q): 0.506 0.311 ----- ----- -4.314 0.300 RESID 47 (P): ----- -0.040 ----- -1.929 -3.203 ----- RESID 48 (K): 3.067 0.104 ----- -3.748 -1.579 0.198 RESID 49 (S): -0.488 -0.155 ----- -6.545 -1.255 0.516 RESID 50 (H): 0.086 -0.094 ----- ----- -3.435 -0.650 RESID 51 (K): -0.530 -0.270 ----- -2.680 -1.970 -0.259 RESID 52 (I): -1.134 0.028 ----- -2.986 -2.616 0.106 RESID 53 (A): -1.239 -0.057 ----- -2.425 -1.266 -0.223 RESID 54 (E): -2.718 -0.049 ----- ----- -2.254 -0.075 RESID 55 (K): -1.650 -0.017 ----- -2.530 ----- -0.235 RESID 56 (I): -1.441 -0.007 ----- -2.509 -2.801 0.089 RESID 57 (I): 0.039 0.072 ----- -3.146 -2.392 0.031 RESID 58 (D): -2.204 0.087 ----- -3.466 -3.977 0.348 RESID 59 (K): -0.375 0.218 ----- -3.948 -2.616 -0.135 RESID 60 (A): 1.766 -0.031 ----- -2.198 -3.051 0.563 RESID 61 (K): -2.641 0.028 ----- -2.233 -2.333 0.138 RESID 62 (T): -3.331 0.291 ----- -3.372 -0.233 -1.014 RESID 63 (T): 1.838 0.051 ----- -2.060 -1.782 -0.718 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 59 Average Difference: 0.218 +/- 2.350 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 64 Average Difference: -0.043 +/- 0.282 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: 3.539 ppm Count: 55 Average Difference: 3.176 +/- 1.575 ppm DATA CS_STAT_INFO CB RMS: 5.445 ppm Count: 59 Average Difference: 0.994 +/- 5.400 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 59 Average Difference: -0.049 +/- 0.416 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 119.958 1.153 RESID 2 (K): HA 4.325 4.325 5.148 -0.823 RESID 2 (K): CA 53.663 53.663 56.230 -2.567 RESID 2 (K): CB 30.415 30.415 35.279 -4.864 RESID 2 (K): H 8.492 8.492 10.238 -1.746 RESID 3 (A): N 126.440 126.440 123.581 2.859 RESID 3 (A): HA 4.425 4.425 4.698 -0.273 RESID 3 (A): CA 49.447 49.447 51.756 -2.309 RESID 3 (A): CB 16.905 16.905 19.777 -2.872 RESID 3 (A): H 8.357 8.357 8.711 -0.354 RESID 4 (C): N 116.834 116.834 118.909 -2.075 RESID 4 (C): HA 4.903 4.903 4.728 0.175 RESID 4 (C): CA 51.793 51.793 56.840 -5.047 RESID 4 (C): CB 41.294 41.294 29.467 11.827 RESID 4 (C): H 8.145 8.145 8.344 -0.199 RESID 5 (T): N 121.220 121.220 118.000 3.220 RESID 5 (T): HA 4.481 4.481 4.779 -0.298 RESID 5 (T): CA 58.256 58.256 60.401 -2.145 RESID 5 (T): CB 67.043 67.043 68.266 -1.223 RESID 5 (T): H 9.070 9.070 8.674 0.396 RESID 6 (P): HA 4.252 4.252 4.482 -0.230 RESID 6 (P): CA 59.239 59.239 62.259 -3.020 RESID 6 (P): CB 30.529 30.529 32.468 -1.939 RESID 7 (L): N 119.270 119.270 119.656 -0.386 RESID 7 (L): HA 3.256 3.256 3.922 -0.666 RESID 7 (L): CA 54.060 54.060 55.256 -1.196 RESID 7 (L): CB 39.206 39.206 42.317 -3.111 RESID 7 (L): H 7.797 7.797 7.910 -0.113 RESID 8 (L): N 119.586 119.586 122.079 -2.493 RESID 8 (L): HA 3.822 3.822 3.902 -0.080 RESID 8 (L): CA 54.923 54.923 55.741 -0.818 RESID 8 (L): CB 36.602 36.602 39.507 -2.905 RESID 8 (L): H 9.465 9.465 8.848 0.617 RESID 9 (H): N 117.507 117.507 116.440 1.067 RESID 9 (H): HA 4.746 4.746 4.744 0.002 RESID 9 (H): CA 52.427 52.427 54.486 -2.059 RESID 9 (H): CB 27.108 27.108 33.831 -6.723 RESID 9 (H): H 8.159 8.159 8.070 0.089 RESID 10 (D): N 119.492 119.492 121.479 -1.987 RESID 10 (D): HA 4.883 4.883 4.743 0.140 RESID 10 (D): CA 52.338 52.338 55.212 -2.874 RESID 10 (D): CB 39.470 39.470 40.932 -1.462 RESID 10 (D): H 8.341 8.341 8.610 -0.269 RESID 11 (C): N 121.767 121.767 119.500 2.267 RESID 11 (C): HA 5.129 5.129 4.886 0.243 RESID 11 (C): CA 52.756 52.756 56.547 -3.791 RESID 11 (C): CB 42.236 42.236 28.850 13.386 RESID 11 (C): H 8.017 8.017 8.369 -0.352 RESID 12 (S): N 118.618 118.618 117.880 0.738 RESID 12 (S): HA 3.759 3.759 4.092 -0.333 RESID 12 (S): CB 59.972 59.972 63.159 -3.187 RESID 12 (S): H 8.844 8.844 8.411 0.433 RESID 13 (H): N 117.166 117.166 116.418 0.748 RESID 13 (H): HA 4.622 4.622 4.619 0.003 RESID 13 (H): CB 25.453 25.453 30.296 -4.843 RESID 13 (H): H 8.547 8.547 7.998 0.549 RESID 14 (D): N 117.382 117.382 117.899 -0.517 RESID 14 (D): HA 4.691 4.691 4.866 -0.175 RESID 14 (D): CA 51.192 51.192 54.434 -3.242 RESID 14 (D): CB 36.424 36.424 42.995 -6.572 RESID 14 (D): H 7.224 7.224 7.970 -0.746 RESID 15 (R): N 124.498 124.498 123.096 1.402 RESID 15 (R): HA 4.717 4.717 4.232 0.485 RESID 15 (R): CA 53.533 53.533 57.689 -4.156 RESID 15 (R): CB 30.392 30.392 30.387 0.005 RESID 15 (R): H 9.004 9.004 8.569 0.435 RESID 16 (H): N 116.269 116.269 115.358 0.911 RESID 16 (H): HA 5.068 5.068 4.865 0.203 RESID 16 (H): CA 52.475 52.475 55.179 -2.704 RESID 16 (H): CB 25.676 25.676 29.863 -4.187 RESID 16 (H): H 8.528 8.528 8.302 0.226 RESID 17 (S): N 112.719 112.719 115.641 -2.922 RESID 17 (S): HA 4.493 4.493 4.461 0.032 RESID 17 (S): CA 56.591 56.591 59.366 -2.775 RESID 17 (S): CB 62.736 62.736 63.848 -1.112 RESID 17 (S): H 7.503 7.503 7.634 -0.131 RESID 18 (C): N 122.070 122.070 122.136 -0.066 RESID 18 (C): HA 5.074 5.074 4.462 0.612 RESID 18 (C): CA 54.574 54.574 60.288 -5.714 RESID 18 (C): CB 36.825 36.825 27.186 9.639 RESID 18 (C): H 8.651 8.651 8.123 0.528 RESID 19 (C): N 118.243 118.243 121.843 -3.600 RESID 19 (C): HA 4.520 4.520 4.469 0.051 RESID 19 (C): CA 52.548 52.548 59.359 -6.811 RESID 19 (C): CB 39.390 39.390 27.996 11.394 RESID 19 (C): H 8.936 8.936 8.230 0.706 RESID 20 (R): N 116.858 116.858 122.010 -5.152 RESID 20 (R): HA 4.099 4.099 4.084 0.015 RESID 20 (R): CA 53.005 53.005 56.816 -3.811 RESID 20 (R): CB 29.629 29.629 30.927 -1.298 RESID 20 (R): H 8.136 8.136 8.435 -0.299 RESID 21 (G): N 110.611 110.611 107.962 2.649 RESID 21 (G): CA 41.796 41.796 44.412 -2.616 RESID 21 (G): H 7.569 7.569 7.948 -0.379 RESID 22 (D): N 121.161 121.161 119.636 1.525 RESID 22 (D): HA 4.335 4.335 4.442 -0.107 RESID 22 (D): CA 53.663 53.663 56.465 -2.802 RESID 22 (D): CB 36.384 36.384 40.884 -4.500 RESID 22 (D): H 8.674 8.674 8.762 -0.088 RESID 23 (M): N 114.811 114.811 116.526 -1.715 RESID 23 (M): HA 4.218 4.218 4.227 -0.009 RESID 23 (M): CA 53.190 53.190 55.480 -2.290 RESID 23 (M): CB 30.586 30.586 34.150 -3.564 RESID 23 (M): H 8.333 8.333 7.852 0.481 RESID 24 (F): N 116.019 116.019 117.626 -1.607 RESID 24 (F): HA 4.827 4.827 4.702 0.125 RESID 24 (F): CA 58.541 58.541 56.536 2.005 RESID 24 (F): CB 38.796 38.796 41.056 -2.260 RESID 24 (F): H 7.821 7.821 7.667 0.154 RESID 25 (K): N 123.768 123.768 122.705 1.063 RESID 25 (K): HA 4.046 4.046 3.996 0.050 RESID 25 (K): CA 54.638 54.638 56.884 -2.246 RESID 25 (K): CB 31.077 31.077 32.988 -1.911 RESID 25 (K): H 9.119 9.119 8.438 0.681 RESID 26 (Y): N 123.059 123.059 121.099 1.960 RESID 26 (Y): HA 4.999 4.999 4.346 0.653 RESID 26 (Y): CA 53.820 53.820 58.380 -4.560 RESID 26 (Y): CB 34.741 34.741 39.000 -4.259 RESID 26 (Y): H 7.884 7.884 7.649 0.235 RESID 27 (V): N 116.468 116.468 115.262 1.206 RESID 27 (V): HA 4.371 4.371 4.524 -0.153 RESID 27 (V): CA 57.515 57.515 59.714 -2.199 RESID 27 (V): CB 31.945 31.945 33.648 -1.704 RESID 27 (V): H 9.012 9.012 9.122 -0.110 RESID 28 (C): N 124.932 124.932 126.264 -1.332 RESID 28 (C): HA 4.754 4.754 4.708 0.046 RESID 28 (C): CA 52.200 52.200 58.470 -6.270 RESID 28 (C): CB 37.787 37.787 26.432 11.355 RESID 28 (C): H 8.874 8.874 9.052 -0.178 RESID 29 (D): N 131.592 131.592 129.237 2.355 RESID 29 (D): HA 4.945 4.945 4.728 0.217 RESID 29 (D): CA 50.056 50.056 53.965 -3.909 RESID 29 (D): CB 38.469 38.469 43.776 -5.307 RESID 29 (D): H 8.603 8.603 8.610 -0.007 RESID 30 (C): N 122.694 122.694 118.032 4.662 RESID 30 (C): HA 5.803 5.803 4.758 1.045 RESID 30 (C): CA 52.389 52.389 57.800 -5.411 RESID 30 (C): CB 43.933 43.933 29.660 14.273 RESID 30 (C): H 8.480 8.480 7.986 0.494 RESID 31 (F): N 121.135 121.135 120.612 0.523 RESID 31 (F): HA 4.787 4.787 4.681 0.106 RESID 31 (F): CB 38.328 38.328 42.509 -4.181 RESID 31 (F): H 9.062 9.062 8.745 0.317 RESID 32 (Y): N 120.021 120.021 116.377 3.644 RESID 32 (Y): HA 4.990 4.990 5.350 -0.360 RESID 32 (Y): CA 52.739 52.739 54.727 -1.988 RESID 32 (Y): CB 35.482 35.482 39.844 -4.362 RESID 32 (Y): H 8.614 8.614 8.522 0.092 RESID 33 (P): HA 4.500 4.500 4.325 0.175 RESID 33 (P): CA 60.489 60.489 63.328 -2.839 RESID 33 (P): CB 29.653 29.653 30.331 -0.678 RESID 34 (E): N 119.222 119.222 120.106 -0.884 RESID 34 (E): HA 4.345 4.345 3.955 0.390 RESID 34 (E): CA 53.697 53.697 57.387 -3.690 RESID 34 (E): CB 26.059 26.059 29.146 -3.087 RESID 34 (E): H 8.516 8.516 8.672 -0.156 RESID 35 (G): N 109.836 109.836 105.173 4.663 RESID 35 (G): CA 42.419 42.419 44.945 -2.526 RESID 35 (G): H 8.209 8.209 7.576 0.633 RESID 36 (E): N 119.666 119.666 121.095 -1.429 RESID 36 (E): HA 4.225 4.225 3.547 0.678 RESID 36 (E): CA 53.566 53.566 57.131 -3.565 RESID 36 (E): CB 26.170 26.170 29.585 -3.415 RESID 36 (E): H 8.190 8.190 8.527 -0.337 RESID 37 (D): N 117.788 117.788 118.989 -1.201 RESID 37 (D): HA 4.530 4.530 4.603 -0.073 RESID 37 (D): CA 50.834 50.834 54.305 -3.471 RESID 37 (D): CB 36.123 36.123 40.359 -4.236 RESID 37 (D): H 8.305 8.305 8.213 0.092 RESID 38 (K): N 119.545 119.545 118.775 0.770 RESID 38 (K): HA 4.466 4.466 4.661 -0.195 RESID 38 (K): CA 53.348 53.348 56.508 -3.160 RESID 38 (K): CB 30.614 30.614 34.982 -4.368 RESID 38 (K): H 7.950 7.950 7.880 0.070 RESID 39 (T): N 115.195 115.195 114.808 0.387 RESID 39 (T): HA 4.323 4.323 4.651 -0.328 RESID 39 (T): CA 59.508 59.508 62.062 -2.554 RESID 39 (T): CB 67.653 67.653 71.456 -3.803 RESID 39 (T): H 7.888 7.888 8.102 -0.214 RESID 40 (E): N 124.664 124.664 126.278 -1.614 RESID 40 (E): HA 3.966 3.966 4.729 -0.763 RESID 40 (E): CA 53.029 53.029 55.416 -2.387 RESID 40 (E): CB 26.467 26.467 29.872 -3.405 RESID 40 (E): H 8.345 8.345 8.588 -0.243 RESID 41 (V): N 124.551 124.551 124.970 -0.419 RESID 41 (V): HA 4.101 4.101 4.363 -0.262 RESID 41 (V): CA 58.395 58.395 61.049 -2.654 RESID 41 (V): CB 30.895 30.895 33.669 -2.774 RESID 41 (V): H 8.377 8.377 8.477 -0.100 RESID 42 (C): N 122.732 122.732 126.384 -3.652 RESID 42 (C): HA 5.755 5.755 5.318 0.437 RESID 42 (C): CA 51.844 51.844 57.456 -5.612 RESID 42 (C): CB 46.480 46.480 30.552 15.928 RESID 42 (C): H 8.712 8.712 9.019 -0.307 RESID 43 (S): N 117.527 117.527 116.008 1.519 RESID 43 (S): HA 5.220 5.220 5.272 -0.052 RESID 43 (S): CA 54.110 54.110 56.332 -2.222 RESID 43 (S): CB 64.091 64.091 65.625 -1.534 RESID 43 (S): H 8.828 8.828 8.900 -0.072 RESID 44 (C): N 120.721 120.721 122.654 -1.933 RESID 44 (C): HA 5.213 5.213 4.532 0.681 RESID 44 (C): CA 53.028 53.028 59.934 -6.906 RESID 44 (C): CB 36.825 36.825 26.107 10.718 RESID 44 (C): H 7.936 7.936 8.715 -0.779 RESID 45 (Q): N 124.614 124.614 125.487 -0.873 RESID 45 (Q): HA 4.644 4.644 4.694 -0.050 RESID 45 (Q): CB 26.433 26.433 33.918 -7.485 RESID 45 (Q): H 9.892 9.892 9.202 0.690 RESID 46 (Q): N 120.933 120.933 120.144 0.789 RESID 46 (Q): HA 5.026 5.026 4.765 0.261 RESID 46 (Q): CB 25.665 25.665 29.195 -3.530 RESID 46 (Q): H 8.849 8.849 8.569 0.280 RESID 47 (P): HA 4.520 4.520 4.612 -0.092 RESID 47 (P): CA 60.407 60.407 62.648 -2.241 RESID 47 (P): CB 29.749 29.749 32.915 -3.166 RESID 48 (K): N 124.003 124.003 122.497 1.506 RESID 48 (K): HA 4.053 4.053 4.021 0.032 RESID 48 (K): CA 56.584 56.584 59.541 -2.957 RESID 48 (K): CB 30.564 30.564 32.184 -1.620 RESID 48 (K): H 8.931 8.931 8.776 0.155 RESID 49 (S): N 113.527 113.527 114.452 -0.925 RESID 49 (S): HA 3.995 3.995 4.176 -0.181 RESID 49 (S): CA 55.458 55.458 61.741 -6.283 RESID 49 (S): CB 61.270 61.270 62.681 -1.411 RESID 49 (S): H 8.702 8.702 8.449 0.253 RESID 50 (H): N 119.669 119.669 120.811 -1.142 RESID 50 (H): HA 4.327 4.327 4.487 -0.160 RESID 50 (H): CB 26.455 26.455 29.797 -3.342 RESID 50 (H): H 7.664 7.664 7.973 -0.309 RESID 51 (K): N 120.030 120.030 119.917 0.113 RESID 51 (K): HA 4.093 4.093 3.593 0.500 RESID 51 (K): CA 56.752 56.752 60.038 -3.286 RESID 51 (K): CB 30.381 30.381 32.384 -2.003 RESID 51 (K): H 7.825 7.825 8.071 -0.246 RESID 52 (I): N 118.914 118.914 119.523 -0.609 RESID 52 (I): HA 3.721 3.721 3.641 0.080 RESID 52 (I): CA 61.825 61.825 64.981 -3.156 RESID 52 (I): CB 35.006 35.006 37.834 -2.828 RESID 52 (I): H 8.223 8.223 7.835 0.389 RESID 53 (A): N 120.985 120.985 122.279 -1.294 RESID 53 (A): HA 3.956 3.956 3.938 0.018 RESID 53 (A): CA 53.143 53.143 55.602 -2.459 RESID 53 (A): CB 16.746 16.746 17.850 -1.104 RESID 53 (A): H 8.066 8.066 8.178 -0.112 RESID 54 (E): N 115.137 115.137 118.313 -3.176 RESID 54 (E): HA 3.933 3.933 3.979 -0.046 RESID 54 (E): CB 26.848 26.848 29.233 -2.385 RESID 54 (E): H 8.160 8.160 8.028 0.132 RESID 55 (K): N 118.610 118.610 119.386 -0.776 RESID 55 (K): HA 4.156 4.156 4.068 0.088 RESID 55 (K): CA 56.427 56.427 58.922 -2.495 RESID 55 (K): H 7.732 7.732 7.916 -0.184 RESID 56 (I): N 119.173 119.173 120.124 -0.951 RESID 56 (I): HA 3.627 3.627 3.643 -0.016 RESID 56 (I): CA 62.898 62.898 65.316 -2.418 RESID 56 (I): CB 35.143 35.143 37.893 -2.750 RESID 56 (I): H 8.022 8.022 8.044 -0.022 RESID 57 (I): N 120.239 120.239 120.015 0.224 RESID 57 (I): HA 3.588 3.588 3.481 0.107 RESID 57 (I): CA 62.898 62.898 65.889 -2.991 RESID 57 (I): CB 35.037 35.037 37.294 -2.257 RESID 57 (I): H 8.370 8.370 8.057 0.313 RESID 58 (D): N 118.234 118.234 121.208 -2.974 RESID 58 (D): HA 4.412 4.412 4.314 0.098 RESID 58 (D): CA 54.174 54.174 57.499 -3.325 RESID 58 (D): CB 36.195 36.195 40.212 -4.017 RESID 58 (D): H 8.458 8.458 8.488 -0.030 RESID 59 (K): N 119.380 119.380 118.813 0.567 RESID 59 (K): HA 4.250 4.250 4.031 0.219 RESID 59 (K): CA 54.931 54.931 58.806 -3.875 RESID 59 (K): CB 30.061 30.061 32.210 -2.149 RESID 59 (K): H 7.928 7.928 8.078 -0.150 RESID 60 (A): N 123.604 123.604 122.552 1.052 RESID 60 (A): HA 3.985 3.985 4.112 -0.127 RESID 60 (A): CA 52.813 52.813 55.357 -2.544 RESID 60 (A): CB 15.797 15.797 18.405 -2.608 RESID 60 (A): H 8.699 8.699 8.256 0.443 RESID 61 (K): N 115.317 115.317 117.999 -2.682 RESID 61 (K): HA 4.018 4.018 4.128 -0.110 RESID 61 (K): CA 56.785 56.785 58.721 -1.936 RESID 61 (K): CB 30.507 30.507 32.041 -1.534 RESID 61 (K): H 8.361 8.361 8.188 0.173 RESID 62 (T): N 107.298 107.298 114.562 -7.264 RESID 62 (T): HA 4.368 4.368 4.214 0.154 RESID 62 (T): CA 60.427 60.427 65.326 -4.899 RESID 62 (T): CB 67.179 67.179 69.219 -2.040 RESID 62 (T): H 7.510 7.510 8.250 -0.740 RESID 63 (T): N 115.701 115.701 114.730 0.971 RESID 63 (T): HA 4.328 4.328 4.310 0.018 RESID 63 (T): CA 61.695 61.695 62.976 -1.281 RESID 63 (T): CB 67.641 67.641 70.236 -2.595 RESID 63 (T): H 7.651 7.651 7.519 0.132 N HA C CA CB H RESID 3 (A): 2.859 -0.273 ----- -2.309 -2.872 -0.354 RESID 4 (C): -2.075 0.175 ----- -5.047 11.827 -0.199 RESID 5 (T): 3.220 -0.298 ----- -2.145 -1.223 0.396 RESID 6 (P): ----- -0.230 ----- -3.020 -1.939 ----- RESID 7 (L): -0.386 -0.666 ----- -1.196 -3.111 -0.113 RESID 8 (L): -2.493 -0.080 ----- -0.818 -2.905 0.617 RESID 9 (H): 1.067 0.002 ----- -2.059 -6.723 0.089 RESID 10 (D): -1.987 0.140 ----- -2.874 -1.462 -0.269 RESID 11 (C): 2.267 0.243 ----- -3.791 13.386 -0.352 RESID 12 (S): 0.738 -0.333 ----- ----- -3.187 0.433 RESID 13 (H): 0.748 0.003 ----- ----- -4.843 0.549 RESID 14 (D): -0.517 -0.175 ----- -3.242 -6.572 -0.746 RESID 15 (R): 1.402 0.485 ----- -4.156 0.005 0.435 RESID 16 (H): 0.911 0.203 ----- -2.704 -4.187 0.226 RESID 17 (S): -2.922 0.032 ----- -2.775 -1.112 -0.131 RESID 18 (C): -0.066 0.612 ----- -5.714 9.639 0.528 RESID 19 (C): -3.600 0.051 ----- -6.811 11.394 0.706 RESID 20 (R): -5.152 0.015 ----- -3.811 -1.298 -0.299 RESID 21 (G): 2.649 ----- ----- -2.616 ----- -0.379 RESID 22 (D): 1.525 -0.107 ----- -2.802 -4.500 -0.088 RESID 23 (M): -1.715 -0.009 ----- -2.290 -3.564 0.481 RESID 24 (F): -1.607 0.125 ----- 2.005 -2.260 0.154 RESID 25 (K): 1.063 0.050 ----- -2.246 -1.911 0.681 RESID 26 (Y): 1.960 0.653 ----- -4.560 -4.259 0.235 RESID 27 (V): 1.206 -0.153 ----- -2.199 -1.704 -0.110 RESID 28 (C): -1.332 0.046 ----- -6.270 11.355 -0.178 RESID 29 (D): 2.355 0.217 ----- -3.909 -5.307 -0.007 RESID 30 (C): 4.662 1.045 ----- -5.411 14.273 0.494 RESID 31 (F): 0.523 0.106 ----- ----- -4.181 0.317 RESID 32 (Y): 3.644 -0.360 ----- -1.988 -4.362 0.092 RESID 33 (P): ----- 0.175 ----- -2.839 -0.678 ----- RESID 34 (E): -0.884 0.390 ----- -3.690 -3.087 -0.156 RESID 35 (G): 4.663 ----- ----- -2.526 ----- 0.633 RESID 36 (E): -1.429 0.678 ----- -3.565 -3.415 -0.337 RESID 37 (D): -1.201 -0.073 ----- -3.471 -4.236 0.092 RESID 38 (K): 0.770 -0.195 ----- -3.160 -4.368 0.070 RESID 39 (T): 0.387 -0.328 ----- -2.554 -3.803 -0.214 RESID 40 (E): -1.614 -0.763 ----- -2.387 -3.405 -0.243 RESID 41 (V): -0.419 -0.262 ----- -2.654 -2.774 -0.100 RESID 42 (C): -3.652 0.437 ----- -5.612 15.928 -0.307 RESID 43 (S): 1.519 -0.052 ----- -2.222 -1.534 -0.072 RESID 44 (C): -1.933 0.681 ----- -6.906 10.718 -0.779 RESID 45 (Q): -0.873 -0.050 ----- ----- -7.485 0.690 RESID 46 (Q): 0.789 0.261 ----- ----- -3.530 0.280 RESID 47 (P): ----- -0.092 ----- -2.241 -3.166 ----- RESID 48 (K): 1.506 0.032 ----- -2.957 -1.620 0.155 RESID 49 (S): -0.925 -0.181 ----- -6.283 -1.411 0.253 RESID 50 (H): -1.142 -0.160 ----- ----- -3.342 -0.309 RESID 51 (K): 0.113 0.500 ----- -3.286 -2.003 -0.246 RESID 52 (I): -0.609 0.080 ----- -3.156 -2.828 0.389 RESID 53 (A): -1.294 0.018 ----- -2.459 -1.104 -0.112 RESID 54 (E): -3.176 -0.046 ----- ----- -2.385 0.132 RESID 55 (K): -0.776 0.088 ----- -2.495 ----- -0.184 RESID 56 (I): -0.951 -0.016 ----- -2.418 -2.750 -0.022 RESID 57 (I): 0.224 0.107 ----- -2.991 -2.257 0.313 RESID 58 (D): -2.974 0.098 ----- -3.325 -4.017 -0.030 RESID 59 (K): 0.567 0.219 ----- -3.875 -2.149 -0.150 RESID 60 (A): 1.052 -0.127 ----- -2.544 -2.608 0.443 RESID 61 (K): -2.682 -0.110 ----- -1.936 -1.534 0.173 RESID 62 (T): -7.264 0.154 ----- -4.899 -2.040 -0.740 RESID 63 (T): 0.971 0.018 ----- -1.281 -2.595 0.132 DATA CS_STAT_INFO N RMS: 2.242 ppm Count: 59 Average Difference: 0.189 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 64 Average Difference: -0.042 +/- 0.330 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: 3.537 ppm Count: 55 Average Difference: 3.183 +/- 1.557 ppm DATA CS_STAT_INFO CB RMS: 5.572 ppm Count: 59 Average Difference: 0.948 +/- 5.538 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 59 Average Difference: -0.021 +/- 0.430 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 121.838 -0.727 RESID 2 (K): HA 4.325 4.325 4.472 -0.147 RESID 2 (K): CA 53.663 53.663 56.146 -2.483 RESID 2 (K): CB 30.415 30.415 33.858 -3.442 RESID 2 (K): H 8.492 8.492 8.432 0.060 RESID 3 (A): N 126.440 126.440 122.734 3.706 RESID 3 (A): HA 4.425 4.425 3.919 0.506 RESID 3 (A): CA 49.447 49.447 53.150 -3.703 RESID 3 (A): CB 16.905 16.905 17.443 -0.538 RESID 3 (A): H 8.357 8.357 8.582 -0.225 RESID 4 (C): N 116.834 116.834 117.844 -1.010 RESID 4 (C): HA 4.903 4.903 4.738 0.165 RESID 4 (C): CA 51.793 51.793 57.945 -6.152 RESID 4 (C): CB 41.294 41.294 30.724 10.570 RESID 4 (C): H 8.145 8.145 7.912 0.233 RESID 5 (T): N 121.220 121.220 120.838 0.382 RESID 5 (T): HA 4.481 4.481 4.608 -0.127 RESID 5 (T): CA 58.256 58.256 60.782 -2.526 RESID 5 (T): CB 67.043 67.043 69.040 -1.997 RESID 5 (T): H 9.070 9.070 8.567 0.503 RESID 6 (P): HA 4.252 4.252 4.425 -0.173 RESID 6 (P): CA 59.239 59.239 62.410 -3.171 RESID 6 (P): CB 30.529 30.529 32.150 -1.621 RESID 7 (L): N 119.270 119.270 120.027 -0.757 RESID 7 (L): HA 3.256 3.256 3.905 -0.649 RESID 7 (L): CA 54.060 54.060 55.847 -1.787 RESID 7 (L): CB 39.206 39.206 42.221 -3.015 RESID 7 (L): H 7.797 7.797 7.713 0.084 RESID 8 (L): N 119.586 119.586 123.701 -4.115 RESID 8 (L): HA 3.822 3.822 4.020 -0.198 RESID 8 (L): CA 54.923 54.923 55.649 -0.726 RESID 8 (L): CB 36.602 36.602 39.791 -3.189 RESID 8 (L): H 9.465 9.465 8.352 1.113 RESID 9 (H): N 117.507 117.507 116.823 0.684 RESID 9 (H): HA 4.746 4.746 4.802 -0.056 RESID 9 (H): CA 52.427 52.427 54.360 -1.933 RESID 9 (H): CB 27.108 27.108 33.841 -6.733 RESID 9 (H): H 8.159 8.159 7.778 0.381 RESID 10 (D): N 119.492 119.492 120.189 -0.697 RESID 10 (D): HA 4.883 4.883 4.497 0.386 RESID 10 (D): CA 52.338 52.338 54.257 -1.919 RESID 10 (D): CB 39.470 39.470 40.111 -0.641 RESID 10 (D): H 8.341 8.341 8.496 -0.155 RESID 11 (C): N 121.767 121.767 118.348 3.419 RESID 11 (C): HA 5.129 5.129 4.767 0.362 RESID 11 (C): CA 52.756 52.756 56.721 -3.965 RESID 11 (C): CB 42.236 42.236 28.766 13.470 RESID 11 (C): H 8.017 8.017 8.344 -0.327 RESID 12 (S): N 118.618 118.618 118.791 -0.173 RESID 12 (S): HA 3.759 3.759 4.149 -0.390 RESID 12 (S): CB 59.972 59.972 63.090 -3.118 RESID 12 (S): H 8.844 8.844 8.390 0.454 RESID 13 (H): N 117.166 117.166 115.971 1.195 RESID 13 (H): HA 4.622 4.622 4.700 -0.078 RESID 13 (H): CB 25.453 25.453 29.864 -4.411 RESID 13 (H): H 8.547 8.547 7.762 0.785 RESID 14 (D): N 117.382 117.382 118.945 -1.563 RESID 14 (D): HA 4.691 4.691 4.872 -0.181 RESID 14 (D): CA 51.192 51.192 54.567 -3.375 RESID 14 (D): CB 36.424 36.424 42.807 -6.383 RESID 14 (D): H 7.224 7.224 7.814 -0.590 RESID 15 (R): N 124.498 124.498 123.001 1.497 RESID 15 (R): HA 4.717 4.717 4.201 0.516 RESID 15 (R): CA 53.533 53.533 57.633 -4.100 RESID 15 (R): CB 30.392 30.392 30.480 -0.088 RESID 15 (R): H 9.004 9.004 8.632 0.372 RESID 16 (H): N 116.269 116.269 115.319 0.950 RESID 16 (H): HA 5.068 5.068 4.816 0.252 RESID 16 (H): CA 52.475 52.475 56.138 -3.663 RESID 16 (H): CB 25.676 25.676 29.985 -4.309 RESID 16 (H): H 8.528 8.528 8.338 0.190 RESID 17 (S): N 112.719 112.719 116.298 -3.579 RESID 17 (S): HA 4.493 4.493 4.384 0.109 RESID 17 (S): CA 56.591 56.591 60.392 -3.800 RESID 17 (S): CB 62.736 62.736 64.089 -1.353 RESID 17 (S): H 7.503 7.503 7.634 -0.131 RESID 18 (C): N 122.070 122.070 120.443 1.627 RESID 18 (C): HA 5.074 5.074 4.525 0.549 RESID 18 (C): CA 54.574 54.574 58.867 -4.293 RESID 18 (C): CB 36.825 36.825 26.691 10.134 RESID 18 (C): H 8.651 8.651 8.072 0.579 RESID 19 (C): N 118.243 118.243 123.067 -4.824 RESID 19 (C): HA 4.520 4.520 4.471 0.049 RESID 19 (C): CA 52.548 52.548 59.022 -6.474 RESID 19 (C): CB 39.390 39.390 28.904 10.486 RESID 19 (C): H 8.936 8.936 8.482 0.454 RESID 20 (R): N 116.858 116.858 121.392 -4.534 RESID 20 (R): HA 4.099 4.099 4.220 -0.121 RESID 20 (R): CA 53.005 53.005 56.427 -3.422 RESID 20 (R): CB 29.629 29.629 31.312 -1.683 RESID 20 (R): H 8.136 8.136 8.545 -0.409 RESID 21 (G): N 110.611 110.611 111.184 -0.573 RESID 21 (G): CA 41.796 41.796 43.763 -1.967 RESID 21 (G): H 7.569 7.569 7.688 -0.119 RESID 22 (D): N 121.161 121.161 119.577 1.584 RESID 22 (D): HA 4.335 4.335 4.563 -0.228 RESID 22 (D): CA 53.663 53.663 55.995 -2.332 RESID 22 (D): CB 36.384 36.384 41.213 -4.829 RESID 22 (D): H 8.674 8.674 8.689 -0.015 RESID 23 (M): N 114.811 114.811 116.535 -1.724 RESID 23 (M): HA 4.218 4.218 4.091 0.127 RESID 23 (M): CA 53.190 53.190 56.007 -2.817 RESID 23 (M): CB 30.586 30.586 33.520 -2.934 RESID 23 (M): H 8.333 8.333 7.870 0.463 RESID 24 (F): N 116.019 116.019 114.727 1.292 RESID 24 (F): HA 4.827 4.827 4.852 -0.025 RESID 24 (F): CA 58.541 58.541 56.455 2.086 RESID 24 (F): CB 38.796 38.796 41.444 -2.648 RESID 24 (F): H 7.821 7.821 7.891 -0.070 RESID 25 (K): N 123.768 123.768 119.887 3.881 RESID 25 (K): HA 4.046 4.046 4.071 -0.025 RESID 25 (K): CA 54.638 54.638 55.861 -1.223 RESID 25 (K): CB 31.077 31.077 33.697 -2.620 RESID 25 (K): H 9.119 9.119 8.305 0.815 RESID 26 (Y): N 123.059 123.059 120.530 2.529 RESID 26 (Y): HA 4.999 4.999 4.452 0.547 RESID 26 (Y): CA 53.820 53.820 57.632 -3.812 RESID 26 (Y): CB 34.741 34.741 39.019 -4.278 RESID 26 (Y): H 7.884 7.884 7.617 0.267 RESID 27 (V): N 116.468 116.468 118.308 -1.840 RESID 27 (V): HA 4.371 4.371 4.396 -0.025 RESID 27 (V): CA 57.515 57.515 59.708 -2.193 RESID 27 (V): CB 31.945 31.945 35.967 -4.022 RESID 27 (V): H 9.012 9.012 9.011 0.001 RESID 28 (C): N 124.932 124.932 127.533 -2.601 RESID 28 (C): HA 4.754 4.754 4.702 0.052 RESID 28 (C): CA 52.200 52.200 57.828 -5.628 RESID 28 (C): CB 37.787 37.787 25.942 11.845 RESID 28 (C): H 8.874 8.874 8.841 0.033 RESID 29 (D): N 131.592 131.592 129.059 2.533 RESID 29 (D): HA 4.945 4.945 4.724 0.221 RESID 29 (D): CA 50.056 50.056 53.508 -3.452 RESID 29 (D): CB 38.469 38.469 43.554 -5.085 RESID 29 (D): H 8.603 8.603 8.676 -0.073 RESID 30 (C): N 122.694 122.694 117.926 4.768 RESID 30 (C): HA 5.803 5.803 4.860 0.943 RESID 30 (C): CA 52.389 52.389 57.995 -5.606 RESID 30 (C): CB 43.933 43.933 29.871 14.062 RESID 30 (C): H 8.480 8.480 8.093 0.387 RESID 31 (F): N 121.135 121.135 122.077 -0.942 RESID 31 (F): HA 4.787 4.787 4.611 0.176 RESID 31 (F): CB 38.328 38.328 43.407 -5.079 RESID 31 (F): H 9.062 9.062 8.934 0.129 RESID 32 (Y): N 120.021 120.021 116.661 3.360 RESID 32 (Y): HA 4.990 4.990 5.328 -0.338 RESID 32 (Y): CA 52.739 52.739 54.677 -1.938 RESID 32 (Y): CB 35.482 35.482 39.790 -4.308 RESID 32 (Y): H 8.614 8.614 8.585 0.029 RESID 33 (P): HA 4.500 4.500 4.396 0.104 RESID 33 (P): CA 60.489 60.489 63.219 -2.730 RESID 33 (P): CB 29.653 29.653 30.247 -0.594 RESID 34 (E): N 119.222 119.222 118.060 1.162 RESID 34 (E): HA 4.345 4.345 3.965 0.380 RESID 34 (E): CA 53.697 53.697 57.506 -3.809 RESID 34 (E): CB 26.059 26.059 28.860 -2.801 RESID 34 (E): H 8.516 8.516 8.666 -0.150 RESID 35 (G): N 109.836 109.836 103.869 5.967 RESID 35 (G): CA 42.419 42.419 44.838 -2.419 RESID 35 (G): H 8.209 8.209 7.633 0.576 RESID 36 (E): N 119.666 119.666 120.997 -1.331 RESID 36 (E): HA 4.225 4.225 3.623 0.602 RESID 36 (E): CA 53.566 53.566 56.851 -3.285 RESID 36 (E): CB 26.170 26.170 29.291 -3.121 RESID 36 (E): H 8.190 8.190 8.540 -0.350 RESID 37 (D): N 117.788 117.788 119.115 -1.327 RESID 37 (D): HA 4.530 4.530 4.597 -0.067 RESID 37 (D): CA 50.834 50.834 53.775 -2.941 RESID 37 (D): CB 36.123 36.123 40.574 -4.451 RESID 37 (D): H 8.305 8.305 8.286 0.019 RESID 38 (K): N 119.545 119.545 119.118 0.427 RESID 38 (K): HA 4.466 4.466 4.524 -0.058 RESID 38 (K): CA 53.348 53.348 57.024 -3.676 RESID 38 (K): CB 30.614 30.614 34.574 -3.960 RESID 38 (K): H 7.950 7.950 7.549 0.401 RESID 39 (T): N 115.195 115.195 114.241 0.954 RESID 39 (T): HA 4.323 4.323 4.733 -0.410 RESID 39 (T): CA 59.508 59.508 61.648 -2.140 RESID 39 (T): CB 67.653 67.653 71.579 -3.926 RESID 39 (T): H 7.888 7.888 8.017 -0.129 RESID 40 (E): N 124.664 124.664 125.066 -0.402 RESID 40 (E): HA 3.966 3.966 4.889 -0.923 RESID 40 (E): CA 53.029 53.029 55.097 -2.068 RESID 40 (E): CB 26.467 26.467 30.327 -3.860 RESID 40 (E): H 8.345 8.345 8.533 -0.188 RESID 41 (V): N 124.551 124.551 125.784 -1.233 RESID 41 (V): HA 4.101 4.101 4.349 -0.248 RESID 41 (V): CA 58.395 58.395 61.130 -2.735 RESID 41 (V): CB 30.895 30.895 33.092 -2.197 RESID 41 (V): H 8.377 8.377 8.813 -0.436 RESID 42 (C): N 122.732 122.732 126.177 -3.445 RESID 42 (C): HA 5.755 5.755 5.297 0.458 RESID 42 (C): CA 51.844 51.844 57.463 -5.619 RESID 42 (C): CB 46.480 46.480 30.517 15.963 RESID 42 (C): H 8.712 8.712 9.049 -0.337 RESID 43 (S): N 117.527 117.527 115.504 2.023 RESID 43 (S): HA 5.220 5.220 5.289 -0.069 RESID 43 (S): CA 54.110 54.110 56.292 -2.182 RESID 43 (S): CB 64.091 64.091 66.093 -2.002 RESID 43 (S): H 8.828 8.828 8.785 0.043 RESID 44 (C): N 120.721 120.721 122.575 -1.854 RESID 44 (C): HA 5.213 5.213 4.453 0.760 RESID 44 (C): CA 53.028 53.028 60.004 -6.976 RESID 44 (C): CB 36.825 36.825 26.010 10.815 RESID 44 (C): H 7.936 7.936 8.766 -0.830 RESID 45 (Q): N 124.614 124.614 125.247 -0.633 RESID 45 (Q): HA 4.644 4.644 4.631 0.013 RESID 45 (Q): CB 26.433 26.433 33.708 -7.275 RESID 45 (Q): H 9.892 9.892 9.187 0.705 RESID 46 (Q): N 120.933 120.933 120.620 0.313 RESID 46 (Q): HA 5.026 5.026 4.640 0.386 RESID 46 (Q): CB 25.665 25.665 29.508 -3.843 RESID 46 (Q): H 8.849 8.849 8.485 0.364 RESID 47 (P): HA 4.520 4.520 4.542 -0.022 RESID 47 (P): CA 60.407 60.407 62.321 -1.914 RESID 47 (P): CB 29.749 29.749 32.994 -3.245 RESID 48 (K): N 124.003 124.003 120.663 3.340 RESID 48 (K): HA 4.053 4.053 3.920 0.133 RESID 48 (K): CA 56.584 56.584 60.375 -3.791 RESID 48 (K): CB 30.564 30.564 32.178 -1.614 RESID 48 (K): H 8.931 8.931 8.731 0.200 RESID 49 (S): N 113.527 113.527 114.006 -0.479 RESID 49 (S): HA 3.995 3.995 4.126 -0.131 RESID 49 (S): CA 55.458 55.458 61.777 -6.319 RESID 49 (S): CB 61.270 61.270 62.259 -0.989 RESID 49 (S): H 8.702 8.702 8.247 0.455 RESID 50 (H): N 119.669 119.669 121.404 -1.735 RESID 50 (H): HA 4.327 4.327 4.398 -0.071 RESID 50 (H): CB 26.455 26.455 29.780 -3.325 RESID 50 (H): H 7.664 7.664 8.315 -0.651 RESID 51 (K): N 120.030 120.030 120.382 -0.352 RESID 51 (K): HA 4.093 4.093 4.098 -0.005 RESID 51 (K): CA 56.752 56.752 59.516 -2.764 RESID 51 (K): CB 30.381 30.381 32.316 -1.935 RESID 51 (K): H 7.825 7.825 8.072 -0.247 RESID 52 (I): N 118.914 118.914 120.230 -1.316 RESID 52 (I): HA 3.721 3.721 3.759 -0.038 RESID 52 (I): CA 61.825 61.825 63.868 -2.043 RESID 52 (I): CB 35.006 35.006 36.726 -1.720 RESID 52 (I): H 8.223 8.223 8.075 0.148 RESID 53 (A): N 120.985 120.985 121.527 -0.542 RESID 53 (A): HA 3.956 3.956 3.926 0.030 RESID 53 (A): CA 53.143 53.143 55.593 -2.450 RESID 53 (A): CB 16.746 16.746 17.974 -1.228 RESID 53 (A): H 8.066 8.066 8.386 -0.320 RESID 54 (E): N 115.137 115.137 118.341 -3.204 RESID 54 (E): HA 3.933 3.933 4.054 -0.121 RESID 54 (E): CB 26.848 26.848 29.588 -2.740 RESID 54 (E): H 8.160 8.160 8.167 -0.007 RESID 55 (K): N 118.610 118.610 119.723 -1.113 RESID 55 (K): HA 4.156 4.156 4.092 0.064 RESID 55 (K): CA 56.427 56.427 59.298 -2.872 RESID 55 (K): H 7.732 7.732 8.032 -0.300 RESID 56 (I): N 119.173 119.173 121.936 -2.763 RESID 56 (I): HA 3.627 3.627 3.726 -0.099 RESID 56 (I): CA 62.898 62.898 65.194 -2.296 RESID 56 (I): CB 35.143 35.143 38.092 -2.949 RESID 56 (I): H 8.022 8.022 8.002 0.020 RESID 57 (I): N 120.239 120.239 120.037 0.202 RESID 57 (I): HA 3.588 3.588 3.607 -0.019 RESID 57 (I): CA 62.898 62.898 64.248 -1.350 RESID 57 (I): CB 35.037 35.037 36.210 -1.173 RESID 57 (I): H 8.370 8.370 8.118 0.252 RESID 58 (D): N 118.234 118.234 120.455 -2.221 RESID 58 (D): HA 4.412 4.412 4.381 0.031 RESID 58 (D): CA 54.174 54.174 57.815 -3.641 RESID 58 (D): CB 36.195 36.195 40.334 -4.139 RESID 58 (D): H 8.458 8.458 8.463 -0.005 RESID 59 (K): N 119.380 119.380 120.215 -0.835 RESID 59 (K): HA 4.250 4.250 3.933 0.317 RESID 59 (K): CA 54.931 54.931 59.173 -4.242 RESID 59 (K): CB 30.061 30.061 32.419 -2.358 RESID 59 (K): H 7.928 7.928 7.920 0.008 RESID 60 (A): N 123.604 123.604 121.289 2.315 RESID 60 (A): HA 3.985 3.985 4.105 -0.120 RESID 60 (A): CA 52.813 52.813 55.320 -2.507 RESID 60 (A): CB 15.797 15.797 18.431 -2.634 RESID 60 (A): H 8.699 8.699 8.231 0.468 RESID 61 (K): N 115.317 115.317 118.042 -2.725 RESID 61 (K): HA 4.018 4.018 4.277 -0.259 RESID 61 (K): CA 56.785 56.785 58.370 -1.585 RESID 61 (K): CB 30.507 30.507 32.060 -1.554 RESID 61 (K): H 8.361 8.361 8.224 0.137 RESID 62 (T): N 107.298 107.298 114.611 -7.313 RESID 62 (T): HA 4.368 4.368 4.233 0.135 RESID 62 (T): CA 60.427 60.427 64.949 -4.522 RESID 62 (T): CB 67.179 67.179 69.205 -2.026 RESID 62 (T): H 7.510 7.510 8.155 -0.645 RESID 63 (T): N 115.701 115.701 115.733 -0.032 RESID 63 (T): HA 4.328 4.328 4.324 0.004 RESID 63 (T): CA 61.695 61.695 64.167 -2.472 RESID 63 (T): CB 67.641 67.641 69.538 -1.897 RESID 63 (T): H 7.651 7.651 7.615 0.036 N HA C CA CB H RESID 3 (A): 3.706 0.506 ----- -3.703 -0.538 -0.225 RESID 4 (C): -1.010 0.165 ----- -6.152 10.570 0.233 RESID 5 (T): 0.382 -0.127 ----- -2.526 -1.997 0.503 RESID 6 (P): ----- -0.173 ----- -3.171 -1.621 ----- RESID 7 (L): -0.757 -0.649 ----- -1.787 -3.015 0.084 RESID 8 (L): -4.115 -0.198 ----- -0.726 -3.189 1.113 RESID 9 (H): 0.684 -0.056 ----- -1.933 -6.733 0.381 RESID 10 (D): -0.697 0.386 ----- -1.919 -0.641 -0.155 RESID 11 (C): 3.419 0.362 ----- -3.965 13.470 -0.327 RESID 12 (S): -0.173 -0.390 ----- ----- -3.118 0.454 RESID 13 (H): 1.195 -0.078 ----- ----- -4.411 0.785 RESID 14 (D): -1.563 -0.181 ----- -3.375 -6.383 -0.590 RESID 15 (R): 1.497 0.516 ----- -4.100 -0.088 0.372 RESID 16 (H): 0.950 0.252 ----- -3.663 -4.309 0.190 RESID 17 (S): -3.579 0.109 ----- -3.800 -1.353 -0.131 RESID 18 (C): 1.627 0.549 ----- -4.293 10.134 0.579 RESID 19 (C): -4.824 0.049 ----- -6.474 10.486 0.454 RESID 20 (R): -4.534 -0.121 ----- -3.422 -1.683 -0.409 RESID 21 (G): -0.573 ----- ----- -1.967 ----- -0.119 RESID 22 (D): 1.584 -0.228 ----- -2.332 -4.829 -0.015 RESID 23 (M): -1.724 0.127 ----- -2.817 -2.934 0.463 RESID 24 (F): 1.292 -0.025 ----- 2.086 -2.648 -0.070 RESID 25 (K): 3.881 -0.025 ----- -1.223 -2.620 0.815 RESID 26 (Y): 2.529 0.547 ----- -3.812 -4.278 0.267 RESID 27 (V): -1.840 -0.025 ----- -2.193 -4.022 0.001 RESID 28 (C): -2.601 0.052 ----- -5.628 11.845 0.033 RESID 29 (D): 2.533 0.221 ----- -3.452 -5.085 -0.073 RESID 30 (C): 4.768 0.943 ----- -5.606 14.062 0.387 RESID 31 (F): -0.942 0.176 ----- ----- -5.079 0.129 RESID 32 (Y): 3.360 -0.338 ----- -1.938 -4.308 0.029 RESID 33 (P): ----- 0.104 ----- -2.730 -0.594 ----- RESID 34 (E): 1.162 0.380 ----- -3.809 -2.801 -0.150 RESID 35 (G): 5.967 ----- ----- -2.419 ----- 0.576 RESID 36 (E): -1.331 0.602 ----- -3.285 -3.121 -0.350 RESID 37 (D): -1.327 -0.067 ----- -2.941 -4.451 0.019 RESID 38 (K): 0.427 -0.058 ----- -3.676 -3.960 0.401 RESID 39 (T): 0.954 -0.410 ----- -2.140 -3.926 -0.129 RESID 40 (E): -0.402 -0.923 ----- -2.068 -3.860 -0.188 RESID 41 (V): -1.233 -0.248 ----- -2.735 -2.197 -0.436 RESID 42 (C): -3.445 0.458 ----- -5.619 15.963 -0.337 RESID 43 (S): 2.023 -0.069 ----- -2.182 -2.002 0.043 RESID 44 (C): -1.854 0.760 ----- -6.976 10.815 -0.830 RESID 45 (Q): -0.633 0.013 ----- ----- -7.275 0.705 RESID 46 (Q): 0.313 0.386 ----- ----- -3.843 0.364 RESID 47 (P): ----- -0.022 ----- -1.914 -3.245 ----- RESID 48 (K): 3.340 0.133 ----- -3.791 -1.614 0.200 RESID 49 (S): -0.479 -0.131 ----- -6.319 -0.989 0.455 RESID 50 (H): -1.735 -0.071 ----- ----- -3.325 -0.651 RESID 51 (K): -0.352 -0.005 ----- -2.764 -1.935 -0.247 RESID 52 (I): -1.316 -0.038 ----- -2.043 -1.720 0.148 RESID 53 (A): -0.542 0.030 ----- -2.450 -1.228 -0.320 RESID 54 (E): -3.204 -0.121 ----- ----- -2.740 -0.007 RESID 55 (K): -1.113 0.064 ----- -2.872 ----- -0.300 RESID 56 (I): -2.763 -0.099 ----- -2.296 -2.949 0.020 RESID 57 (I): 0.202 -0.019 ----- -1.350 -1.173 0.252 RESID 58 (D): -2.221 0.031 ----- -3.641 -4.139 -0.005 RESID 59 (K): -0.835 0.317 ----- -4.242 -2.358 0.008 RESID 60 (A): 2.315 -0.120 ----- -2.507 -2.634 0.468 RESID 61 (K): -2.725 -0.259 ----- -1.585 -1.554 0.137 RESID 62 (T): -7.313 0.135 ----- -4.522 -2.026 -0.645 RESID 63 (T): -0.032 0.004 ----- -2.472 -1.897 0.036 DATA CS_STAT_INFO N RMS: 2.481 ppm Count: 59 Average Difference: 0.244 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 64 Average Difference: -0.040 +/- 0.322 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: 3.491 ppm Count: 55 Average Difference: 3.122 +/- 1.575 ppm DATA CS_STAT_INFO CB RMS: 5.514 ppm Count: 59 Average Difference: 0.924 +/- 5.483 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 59 Average Difference: -0.075 +/- 0.388 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 121.632 -0.521 RESID 2 (K): HA 4.325 4.325 4.518 -0.193 RESID 2 (K): CA 53.663 53.663 56.255 -2.591 RESID 2 (K): CB 30.415 30.415 33.536 -3.121 RESID 2 (K): H 8.492 8.492 8.180 0.312 RESID 3 (A): N 126.440 126.440 127.295 -0.855 RESID 3 (A): HA 4.425 4.425 4.475 -0.050 RESID 3 (A): CA 49.447 49.447 51.798 -2.351 RESID 3 (A): CB 16.905 16.905 17.387 -0.482 RESID 3 (A): H 8.357 8.357 8.773 -0.416 RESID 4 (C): N 116.834 116.834 117.275 -0.441 RESID 4 (C): HA 4.903 4.903 4.726 0.177 RESID 4 (C): CA 51.793 51.793 56.739 -4.946 RESID 4 (C): CB 41.294 41.294 30.568 10.726 RESID 4 (C): H 8.145 8.145 7.424 0.721 RESID 5 (T): N 121.220 121.220 117.439 3.781 RESID 5 (T): HA 4.481 4.481 4.830 -0.349 RESID 5 (T): CA 58.256 58.256 60.400 -2.144 RESID 5 (T): CB 67.043 67.043 68.546 -1.503 RESID 5 (T): H 9.070 9.070 8.483 0.587 RESID 6 (P): HA 4.252 4.252 4.444 -0.193 RESID 6 (P): CA 59.239 59.239 62.153 -2.914 RESID 6 (P): CB 30.529 30.529 32.453 -1.924 RESID 7 (L): N 119.270 119.270 120.193 -0.923 RESID 7 (L): HA 3.256 3.256 3.930 -0.674 RESID 7 (L): CA 54.060 54.060 55.351 -1.291 RESID 7 (L): CB 39.206 39.206 42.270 -3.064 RESID 7 (L): H 7.797 7.797 8.024 -0.227 RESID 8 (L): N 119.586 119.586 121.858 -2.272 RESID 8 (L): HA 3.822 3.822 3.885 -0.063 RESID 8 (L): CA 54.923 54.923 55.809 -0.885 RESID 8 (L): CB 36.602 36.602 39.521 -2.919 RESID 8 (L): H 9.465 9.465 8.726 0.739 RESID 9 (H): N 117.507 117.507 116.406 1.101 RESID 9 (H): HA 4.746 4.746 4.704 0.042 RESID 9 (H): CA 52.427 52.427 54.432 -2.005 RESID 9 (H): CB 27.108 27.108 33.802 -6.694 RESID 9 (H): H 8.159 8.159 7.989 0.170 RESID 10 (D): N 119.492 119.492 121.816 -2.324 RESID 10 (D): HA 4.883 4.883 4.679 0.204 RESID 10 (D): CA 52.338 52.338 55.867 -3.529 RESID 10 (D): CB 39.470 39.470 40.772 -1.302 RESID 10 (D): H 8.341 8.341 8.659 -0.318 RESID 11 (C): N 121.767 121.767 120.906 0.861 RESID 11 (C): HA 5.129 5.129 4.939 0.190 RESID 11 (C): CA 52.756 52.756 56.802 -4.046 RESID 11 (C): CB 42.236 42.236 28.187 14.049 RESID 11 (C): H 8.017 8.017 8.358 -0.341 RESID 12 (S): N 118.618 118.618 120.263 -1.645 RESID 12 (S): HA 3.759 3.759 4.154 -0.395 RESID 12 (S): CB 59.972 59.972 62.449 -2.477 RESID 12 (S): H 8.844 8.844 8.251 0.593 RESID 13 (H): N 117.166 117.166 117.829 -0.663 RESID 13 (H): HA 4.622 4.622 4.780 -0.158 RESID 13 (H): CB 25.453 25.453 30.075 -4.622 RESID 13 (H): H 8.547 8.547 8.081 0.466 RESID 14 (D): N 117.382 117.382 119.993 -2.611 RESID 14 (D): HA 4.691 4.691 5.011 -0.320 RESID 14 (D): CA 51.192 51.192 53.755 -2.562 RESID 14 (D): CB 36.424 36.424 41.853 -5.429 RESID 14 (D): H 7.224 7.224 7.859 -0.635 RESID 15 (R): N 124.498 124.498 122.317 2.181 RESID 15 (R): HA 4.717 4.717 4.296 0.421 RESID 15 (R): CA 53.533 53.533 58.495 -4.962 RESID 15 (R): CB 30.392 30.392 30.985 -0.593 RESID 15 (R): H 9.004 9.004 8.513 0.491 RESID 16 (H): N 116.269 116.269 117.109 -0.840 RESID 16 (H): HA 5.068 5.068 4.779 0.289 RESID 16 (H): CA 52.475 52.475 55.766 -3.291 RESID 16 (H): CB 25.676 25.676 29.395 -3.719 RESID 16 (H): H 8.528 8.528 8.522 0.006 RESID 17 (S): N 112.719 112.719 115.461 -2.742 RESID 17 (S): HA 4.493 4.493 4.497 -0.004 RESID 17 (S): CA 56.591 56.591 59.520 -2.929 RESID 17 (S): CB 62.736 62.736 63.800 -1.064 RESID 17 (S): H 7.503 7.503 8.311 -0.808 RESID 18 (C): N 122.070 122.070 120.944 1.126 RESID 18 (C): HA 5.074 5.074 4.408 0.666 RESID 18 (C): CA 54.574 54.574 60.090 -5.516 RESID 18 (C): CB 36.825 36.825 27.251 9.574 RESID 18 (C): H 8.651 8.651 7.882 0.769 RESID 19 (C): N 118.243 118.243 122.470 -4.227 RESID 19 (C): HA 4.520 4.520 4.456 0.064 RESID 19 (C): CA 52.548 52.548 59.346 -6.798 RESID 19 (C): CB 39.390 39.390 27.819 11.571 RESID 19 (C): H 8.936 8.936 8.257 0.679 RESID 20 (R): N 116.858 116.858 122.889 -6.031 RESID 20 (R): HA 4.099 4.099 4.001 0.098 RESID 20 (R): CA 53.005 53.005 56.417 -3.412 RESID 20 (R): CB 29.629 29.629 31.311 -1.682 RESID 20 (R): H 8.136 8.136 8.480 -0.344 RESID 21 (G): N 110.611 110.611 109.588 1.023 RESID 21 (G): CA 41.796 41.796 43.449 -1.653 RESID 21 (G): H 7.569 7.569 7.621 -0.052 RESID 22 (D): N 121.161 121.161 118.635 2.526 RESID 22 (D): HA 4.335 4.335 4.564 -0.229 RESID 22 (D): CA 53.663 53.663 55.923 -2.260 RESID 22 (D): CB 36.384 36.384 41.131 -4.747 RESID 22 (D): H 8.674 8.674 8.605 0.069 RESID 23 (M): N 114.811 114.811 114.897 -0.086 RESID 23 (M): HA 4.218 4.218 4.097 0.121 RESID 23 (M): CA 53.190 53.190 55.995 -2.805 RESID 23 (M): CB 30.586 30.586 33.934 -3.349 RESID 23 (M): H 8.333 8.333 7.649 0.684 RESID 24 (F): N 116.019 116.019 113.479 2.540 RESID 24 (F): HA 4.827 4.827 4.752 0.075 RESID 24 (F): CA 58.541 58.541 56.872 1.669 RESID 24 (F): CB 38.796 38.796 41.827 -3.031 RESID 24 (F): H 7.821 7.821 7.603 0.218 RESID 25 (K): N 123.768 123.768 119.625 4.143 RESID 25 (K): HA 4.046 4.046 4.065 -0.019 RESID 25 (K): CA 54.638 54.638 56.089 -1.451 RESID 25 (K): CB 31.077 31.077 33.664 -2.587 RESID 25 (K): H 9.119 9.119 8.191 0.928 RESID 26 (Y): N 123.059 123.059 120.538 2.521 RESID 26 (Y): HA 4.999 4.999 4.268 0.731 RESID 26 (Y): CA 53.820 53.820 57.935 -4.115 RESID 26 (Y): CB 34.741 34.741 39.277 -4.536 RESID 26 (Y): H 7.884 7.884 7.544 0.340 RESID 27 (V): N 116.468 116.468 117.262 -0.794 RESID 27 (V): HA 4.371 4.371 4.382 -0.011 RESID 27 (V): CA 57.515 57.515 59.794 -2.279 RESID 27 (V): CB 31.945 31.945 35.528 -3.583 RESID 27 (V): H 9.012 9.012 9.036 -0.024 RESID 28 (C): N 124.932 124.932 127.213 -2.281 RESID 28 (C): HA 4.754 4.754 4.759 -0.005 RESID 28 (C): CA 52.200 52.200 57.776 -5.576 RESID 28 (C): CB 37.787 37.787 26.467 11.320 RESID 28 (C): H 8.874 8.874 8.703 0.171 RESID 29 (D): N 131.592 131.592 129.070 2.522 RESID 29 (D): HA 4.945 4.945 4.925 0.020 RESID 29 (D): CA 50.056 50.056 53.719 -3.663 RESID 29 (D): CB 38.469 38.469 44.680 -6.211 RESID 29 (D): H 8.603 8.603 8.732 -0.129 RESID 30 (C): N 122.694 122.694 118.681 4.013 RESID 30 (C): HA 5.803 5.803 4.931 0.872 RESID 30 (C): CA 52.389 52.389 58.189 -5.800 RESID 30 (C): CB 43.933 43.933 29.322 14.611 RESID 30 (C): H 8.480 8.480 8.439 0.041 RESID 31 (F): N 121.135 121.135 121.572 -0.437 RESID 31 (F): HA 4.787 4.787 4.363 0.424 RESID 31 (F): CB 38.328 38.328 42.760 -4.432 RESID 31 (F): H 9.062 9.062 8.833 0.229 RESID 32 (Y): N 120.021 120.021 116.019 4.002 RESID 32 (Y): HA 4.990 4.990 5.068 -0.078 RESID 32 (Y): CA 52.739 52.739 54.823 -2.084 RESID 32 (Y): CB 35.482 35.482 39.624 -4.142 RESID 32 (Y): H 8.614 8.614 8.485 0.129 RESID 33 (P): HA 4.500 4.500 4.353 0.147 RESID 33 (P): CA 60.489 60.489 63.370 -2.881 RESID 33 (P): CB 29.653 29.653 30.439 -0.786 RESID 34 (E): N 119.222 119.222 118.599 0.623 RESID 34 (E): HA 4.345 4.345 3.969 0.376 RESID 34 (E): CA 53.697 53.697 57.663 -3.966 RESID 34 (E): CB 26.059 26.059 28.811 -2.752 RESID 34 (E): H 8.516 8.516 8.778 -0.262 RESID 35 (G): N 109.836 109.836 103.988 5.848 RESID 35 (G): CA 42.419 42.419 44.789 -2.370 RESID 35 (G): H 8.209 8.209 7.726 0.483 RESID 36 (E): N 119.666 119.666 119.739 -0.073 RESID 36 (E): HA 4.225 4.225 4.057 0.168 RESID 36 (E): CA 53.566 53.566 55.992 -2.425 RESID 36 (E): CB 26.170 26.170 28.575 -2.405 RESID 36 (E): H 8.190 8.190 8.333 -0.143 RESID 37 (D): N 117.788 117.788 118.407 -0.619 RESID 37 (D): HA 4.530 4.530 4.618 -0.088 RESID 37 (D): CA 50.834 50.834 54.148 -3.314 RESID 37 (D): CB 36.123 36.123 40.328 -4.205 RESID 37 (D): H 8.305 8.305 7.868 0.437 RESID 38 (K): N 119.545 119.545 117.627 1.918 RESID 38 (K): HA 4.466 4.466 4.652 -0.186 RESID 38 (K): CA 53.348 53.348 56.568 -3.220 RESID 38 (K): CB 30.614 30.614 33.895 -3.281 RESID 38 (K): H 7.950 7.950 8.300 -0.350 RESID 39 (T): N 115.195 115.195 115.381 -0.186 RESID 39 (T): HA 4.323 4.323 4.650 -0.327 RESID 39 (T): CA 59.508 59.508 62.086 -2.578 RESID 39 (T): CB 67.653 67.653 71.739 -4.086 RESID 39 (T): H 7.888 7.888 7.846 0.042 RESID 40 (E): N 124.664 124.664 123.946 0.718 RESID 40 (E): HA 3.966 3.966 4.864 -0.898 RESID 40 (E): CA 53.029 53.029 55.114 -2.085 RESID 40 (E): CB 26.467 26.467 30.733 -4.266 RESID 40 (E): H 8.345 8.345 8.506 -0.161 RESID 41 (V): N 124.551 124.551 124.681 -0.130 RESID 41 (V): HA 4.101 4.101 4.384 -0.283 RESID 41 (V): CA 58.395 58.395 60.818 -2.422 RESID 41 (V): CB 30.895 30.895 32.094 -1.199 RESID 41 (V): H 8.377 8.377 8.720 -0.343 RESID 42 (C): N 122.732 122.732 127.099 -4.367 RESID 42 (C): HA 5.755 5.755 5.326 0.429 RESID 42 (C): CA 51.844 51.844 57.681 -5.837 RESID 42 (C): CB 46.480 46.480 30.673 15.807 RESID 42 (C): H 8.712 8.712 9.061 -0.349 RESID 43 (S): N 117.527 117.527 115.716 1.811 RESID 43 (S): HA 5.220 5.220 5.308 -0.088 RESID 43 (S): CA 54.110 54.110 56.521 -2.411 RESID 43 (S): CB 64.091 64.091 65.945 -1.854 RESID 43 (S): H 8.828 8.828 8.971 -0.143 RESID 44 (C): N 120.721 120.721 122.668 -1.947 RESID 44 (C): HA 5.213 5.213 4.641 0.572 RESID 44 (C): CA 53.028 53.028 59.804 -6.776 RESID 44 (C): CB 36.825 36.825 26.248 10.577 RESID 44 (C): H 7.936 7.936 8.769 -0.833 RESID 45 (Q): N 124.614 124.614 124.526 0.088 RESID 45 (Q): HA 4.644 4.644 4.673 -0.029 RESID 45 (Q): CB 26.433 26.433 33.718 -7.285 RESID 45 (Q): H 9.892 9.892 9.343 0.549 RESID 46 (Q): N 120.933 120.933 118.634 2.299 RESID 46 (Q): HA 5.026 5.026 4.607 0.419 RESID 46 (Q): CB 25.665 25.665 28.927 -3.262 RESID 46 (Q): H 8.849 8.849 8.612 0.237 RESID 47 (P): HA 4.520 4.520 4.577 -0.057 RESID 47 (P): CA 60.407 60.407 62.254 -1.847 RESID 47 (P): CB 29.749 29.749 32.930 -3.181 RESID 48 (K): N 124.003 124.003 121.003 3.000 RESID 48 (K): HA 4.053 4.053 3.955 0.098 RESID 48 (K): CA 56.584 56.584 60.599 -4.016 RESID 48 (K): CB 30.564 30.564 32.183 -1.619 RESID 48 (K): H 8.931 8.931 8.673 0.258 RESID 49 (S): N 113.527 113.527 112.971 0.556 RESID 49 (S): HA 3.995 3.995 4.187 -0.192 RESID 49 (S): CA 55.458 55.458 61.027 -5.569 RESID 49 (S): CB 61.270 61.270 62.544 -1.274 RESID 49 (S): H 8.702 8.702 8.264 0.438 RESID 50 (H): N 119.669 119.669 123.061 -3.392 RESID 50 (H): HA 4.327 4.327 4.406 -0.079 RESID 50 (H): CB 26.455 26.455 30.027 -3.572 RESID 50 (H): H 7.664 7.664 8.069 -0.405 RESID 51 (K): N 120.030 120.030 119.349 0.681 RESID 51 (K): HA 4.093 4.093 4.092 0.001 RESID 51 (K): CA 56.752 56.752 59.543 -2.791 RESID 51 (K): CB 30.381 30.381 32.178 -1.797 RESID 51 (K): H 7.825 7.825 8.193 -0.368 RESID 52 (I): N 118.914 118.914 120.709 -1.795 RESID 52 (I): HA 3.721 3.721 3.781 -0.060 RESID 52 (I): CA 61.825 61.825 63.166 -1.341 RESID 52 (I): CB 35.006 35.006 36.540 -1.534 RESID 52 (I): H 8.223 8.223 8.297 -0.074 RESID 53 (A): N 120.985 120.985 122.493 -1.508 RESID 53 (A): HA 3.956 3.956 3.920 0.036 RESID 53 (A): CA 53.143 53.143 55.650 -2.507 RESID 53 (A): CB 16.746 16.746 17.926 -1.180 RESID 53 (A): H 8.066 8.066 8.428 -0.362 RESID 54 (E): N 115.137 115.137 118.001 -2.864 RESID 54 (E): HA 3.933 3.933 3.963 -0.030 RESID 54 (E): CB 26.848 26.848 29.617 -2.769 RESID 54 (E): H 8.160 8.160 8.250 -0.090 RESID 55 (K): N 118.610 118.610 119.927 -1.317 RESID 55 (K): HA 4.156 4.156 4.060 0.096 RESID 55 (K): CA 56.427 56.427 59.415 -2.988 RESID 55 (K): H 7.732 7.732 8.025 -0.293 RESID 56 (I): N 119.173 119.173 120.123 -0.950 RESID 56 (I): HA 3.627 3.627 3.752 -0.125 RESID 56 (I): CA 62.898 62.898 64.187 -1.289 RESID 56 (I): CB 35.143 35.143 37.143 -2.000 RESID 56 (I): H 8.022 8.022 8.162 -0.140 RESID 57 (I): N 120.239 120.239 120.813 -0.574 RESID 57 (I): HA 3.588 3.588 3.490 0.098 RESID 57 (I): CA 62.898 62.898 66.108 -3.210 RESID 57 (I): CB 35.037 35.037 37.366 -2.329 RESID 57 (I): H 8.370 8.370 8.271 0.099 RESID 58 (D): N 118.234 118.234 120.080 -1.846 RESID 58 (D): HA 4.412 4.412 4.402 0.010 RESID 58 (D): CA 54.174 54.174 57.458 -3.284 RESID 58 (D): CB 36.195 36.195 40.187 -3.992 RESID 58 (D): H 8.458 8.458 8.500 -0.042 RESID 59 (K): N 119.380 119.380 120.153 -0.773 RESID 59 (K): HA 4.250 4.250 4.039 0.211 RESID 59 (K): CA 54.931 54.931 59.160 -4.229 RESID 59 (K): CB 30.061 30.061 32.563 -2.502 RESID 59 (K): H 7.928 7.928 7.976 -0.048 RESID 60 (A): N 123.604 123.604 122.395 1.209 RESID 60 (A): HA 3.985 3.985 4.158 -0.173 RESID 60 (A): CA 52.813 52.813 54.751 -1.938 RESID 60 (A): CB 15.797 15.797 18.545 -2.748 RESID 60 (A): H 8.699 8.699 8.211 0.488 RESID 61 (K): N 115.317 115.317 118.406 -3.089 RESID 61 (K): HA 4.018 4.018 4.105 -0.087 RESID 61 (K): CA 56.785 56.785 58.433 -1.648 RESID 61 (K): CB 30.507 30.507 32.998 -2.491 RESID 61 (K): H 8.361 8.361 8.055 0.306 RESID 62 (T): N 107.298 107.298 111.191 -3.893 RESID 62 (T): HA 4.368 4.368 4.107 0.261 RESID 62 (T): CA 60.427 60.427 64.254 -3.827 RESID 62 (T): CB 67.179 67.179 66.926 0.253 RESID 62 (T): H 7.510 7.510 8.536 -1.026 RESID 63 (T): N 115.701 115.701 114.295 1.406 RESID 63 (T): HA 4.328 4.328 4.289 0.039 RESID 63 (T): CA 61.695 61.695 63.790 -2.095 RESID 63 (T): CB 67.641 67.641 69.447 -1.806 RESID 63 (T): H 7.651 7.651 8.357 -0.706 N HA C CA CB H RESID 3 (A): -0.855 -0.050 ----- -2.351 -0.482 -0.416 RESID 4 (C): -0.441 0.177 ----- -4.946 10.726 0.721 RESID 5 (T): 3.781 -0.349 ----- -2.144 -1.503 0.587 RESID 6 (P): ----- -0.193 ----- -2.914 -1.924 ----- RESID 7 (L): -0.923 -0.674 ----- -1.291 -3.064 -0.227 RESID 8 (L): -2.272 -0.063 ----- -0.885 -2.919 0.739 RESID 9 (H): 1.101 0.042 ----- -2.005 -6.694 0.170 RESID 10 (D): -2.324 0.204 ----- -3.529 -1.302 -0.318 RESID 11 (C): 0.861 0.190 ----- -4.046 14.049 -0.341 RESID 12 (S): -1.645 -0.395 ----- ----- -2.477 0.593 RESID 13 (H): -0.663 -0.158 ----- ----- -4.622 0.466 RESID 14 (D): -2.611 -0.320 ----- -2.562 -5.429 -0.635 RESID 15 (R): 2.181 0.421 ----- -4.962 -0.593 0.491 RESID 16 (H): -0.840 0.289 ----- -3.291 -3.719 0.006 RESID 17 (S): -2.742 -0.004 ----- -2.929 -1.064 -0.808 RESID 18 (C): 1.126 0.666 ----- -5.516 9.574 0.769 RESID 19 (C): -4.227 0.064 ----- -6.798 11.571 0.679 RESID 20 (R): -6.031 0.098 ----- -3.412 -1.682 -0.344 RESID 21 (G): 1.023 ----- ----- -1.653 ----- -0.052 RESID 22 (D): 2.526 -0.229 ----- -2.260 -4.747 0.069 RESID 23 (M): -0.086 0.121 ----- -2.805 -3.349 0.684 RESID 24 (F): 2.540 0.075 ----- 1.669 -3.031 0.218 RESID 25 (K): 4.143 -0.019 ----- -1.451 -2.587 0.928 RESID 26 (Y): 2.521 0.731 ----- -4.115 -4.536 0.340 RESID 27 (V): -0.794 -0.011 ----- -2.279 -3.583 -0.024 RESID 28 (C): -2.281 -0.005 ----- -5.576 11.320 0.171 RESID 29 (D): 2.522 0.020 ----- -3.663 -6.211 -0.129 RESID 30 (C): 4.013 0.872 ----- -5.800 14.611 0.041 RESID 31 (F): -0.437 0.424 ----- ----- -4.432 0.229 RESID 32 (Y): 4.002 -0.078 ----- -2.084 -4.142 0.129 RESID 33 (P): ----- 0.147 ----- -2.881 -0.786 ----- RESID 34 (E): 0.623 0.376 ----- -3.966 -2.752 -0.262 RESID 35 (G): 5.848 ----- ----- -2.370 ----- 0.483 RESID 36 (E): -0.073 0.168 ----- -2.425 -2.405 -0.143 RESID 37 (D): -0.619 -0.088 ----- -3.314 -4.205 0.437 RESID 38 (K): 1.918 -0.186 ----- -3.220 -3.281 -0.350 RESID 39 (T): -0.186 -0.327 ----- -2.578 -4.086 0.042 RESID 40 (E): 0.718 -0.898 ----- -2.085 -4.266 -0.161 RESID 41 (V): -0.130 -0.283 ----- -2.422 -1.199 -0.343 RESID 42 (C): -4.367 0.429 ----- -5.837 15.807 -0.349 RESID 43 (S): 1.811 -0.088 ----- -2.411 -1.854 -0.143 RESID 44 (C): -1.947 0.572 ----- -6.776 10.577 -0.833 RESID 45 (Q): 0.088 -0.029 ----- ----- -7.285 0.549 RESID 46 (Q): 2.299 0.419 ----- ----- -3.262 0.237 RESID 47 (P): ----- -0.057 ----- -1.847 -3.181 ----- RESID 48 (K): 3.000 0.098 ----- -4.016 -1.619 0.258 RESID 49 (S): 0.556 -0.192 ----- -5.569 -1.274 0.438 RESID 50 (H): -3.392 -0.079 ----- ----- -3.572 -0.405 RESID 51 (K): 0.681 0.001 ----- -2.791 -1.797 -0.368 RESID 52 (I): -1.795 -0.060 ----- -1.341 -1.534 -0.074 RESID 53 (A): -1.508 0.036 ----- -2.507 -1.180 -0.362 RESID 54 (E): -2.864 -0.030 ----- ----- -2.769 -0.090 RESID 55 (K): -1.317 0.096 ----- -2.988 ----- -0.293 RESID 56 (I): -0.950 -0.125 ----- -1.289 -2.000 -0.140 RESID 57 (I): -0.574 0.098 ----- -3.210 -2.329 0.099 RESID 58 (D): -1.846 0.010 ----- -3.284 -3.992 -0.042 RESID 59 (K): -0.773 0.211 ----- -4.229 -2.502 -0.048 RESID 60 (A): 1.209 -0.173 ----- -1.938 -2.748 0.488 RESID 61 (K): -3.089 -0.087 ----- -1.648 -2.491 0.306 RESID 62 (T): -3.893 0.261 ----- -3.827 0.253 -1.026 RESID 63 (T): 1.406 0.039 ----- -2.095 -1.806 -0.706 DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 59 Average Difference: 0.110 +/- 2.383 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 64 Average Difference: -0.027 +/- 0.304 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: 3.438 ppm Count: 55 Average Difference: 3.074 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 5.511 ppm Count: 59 Average Difference: 0.829 +/- 5.495 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 59 Average Difference: -0.038 +/- 0.440 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 120.598 0.513 RESID 2 (K): HA 4.325 4.325 4.415 -0.090 RESID 2 (K): CA 53.663 53.663 55.976 -2.313 RESID 2 (K): CB 30.415 30.415 33.109 -2.694 RESID 2 (K): H 8.492 8.492 8.310 0.182 RESID 3 (A): N 126.440 126.440 124.067 2.373 RESID 3 (A): HA 4.425 4.425 4.484 -0.059 RESID 3 (A): CA 49.447 49.447 51.674 -2.227 RESID 3 (A): CB 16.905 16.905 19.595 -2.690 RESID 3 (A): H 8.357 8.357 7.683 0.674 RESID 4 (C): N 116.834 116.834 120.223 -3.389 RESID 4 (C): HA 4.903 4.903 4.676 0.227 RESID 4 (C): CA 51.793 51.793 58.128 -6.335 RESID 4 (C): CB 41.294 41.294 29.640 11.654 RESID 4 (C): H 8.145 8.145 8.660 -0.515 RESID 5 (T): N 121.220 121.220 120.006 1.214 RESID 5 (T): HA 4.481 4.481 4.650 -0.169 RESID 5 (T): CA 58.256 58.256 60.463 -2.207 RESID 5 (T): CB 67.043 67.043 69.213 -2.170 RESID 5 (T): H 9.070 9.070 8.689 0.381 RESID 6 (P): HA 4.252 4.252 4.384 -0.132 RESID 6 (P): CA 59.239 59.239 62.269 -3.030 RESID 6 (P): CB 30.529 30.529 32.276 -1.747 RESID 7 (L): N 119.270 119.270 119.964 -0.694 RESID 7 (L): HA 3.256 3.256 3.905 -0.649 RESID 7 (L): CA 54.060 54.060 55.814 -1.754 RESID 7 (L): CB 39.206 39.206 42.315 -3.109 RESID 7 (L): H 7.797 7.797 7.654 0.143 RESID 8 (L): N 119.586 119.586 123.771 -4.185 RESID 8 (L): HA 3.822 3.822 4.041 -0.219 RESID 8 (L): CA 54.923 54.923 55.669 -0.746 RESID 8 (L): CB 36.602 36.602 39.800 -3.198 RESID 8 (L): H 9.465 9.465 8.303 1.162 RESID 9 (H): N 117.507 117.507 116.174 1.333 RESID 9 (H): HA 4.746 4.746 4.755 -0.009 RESID 9 (H): CA 52.427 52.427 54.420 -1.993 RESID 9 (H): CB 27.108 27.108 33.803 -6.694 RESID 9 (H): H 8.159 8.159 7.687 0.472 RESID 10 (D): N 119.492 119.492 121.088 -1.596 RESID 10 (D): HA 4.883 4.883 4.732 0.151 RESID 10 (D): CA 52.338 52.338 54.830 -2.492 RESID 10 (D): CB 39.470 39.470 40.403 -0.933 RESID 10 (D): H 8.341 8.341 8.576 -0.235 RESID 11 (C): N 121.767 121.767 119.245 2.522 RESID 11 (C): HA 5.129 5.129 4.848 0.281 RESID 11 (C): CA 52.756 52.756 56.873 -4.117 RESID 11 (C): CB 42.236 42.236 28.827 13.409 RESID 11 (C): H 8.017 8.017 8.432 -0.415 RESID 12 (S): N 118.618 118.618 118.451 0.167 RESID 12 (S): HA 3.759 3.759 4.130 -0.371 RESID 12 (S): CB 59.972 59.972 63.176 -3.204 RESID 12 (S): H 8.844 8.844 8.513 0.331 RESID 13 (H): N 117.166 117.166 115.587 1.579 RESID 13 (H): HA 4.622 4.622 4.684 -0.062 RESID 13 (H): CB 25.453 25.453 30.242 -4.790 RESID 13 (H): H 8.547 8.547 8.274 0.273 RESID 14 (D): N 117.382 117.382 119.043 -1.661 RESID 14 (D): HA 4.691 4.691 4.858 -0.167 RESID 14 (D): CA 51.192 51.192 54.127 -2.935 RESID 14 (D): CB 36.424 36.424 43.062 -6.638 RESID 14 (D): H 7.224 7.224 7.927 -0.703 RESID 15 (R): N 124.498 124.498 122.840 1.658 RESID 15 (R): HA 4.717 4.717 4.163 0.554 RESID 15 (R): CA 53.533 53.533 57.933 -4.400 RESID 15 (R): CB 30.392 30.392 30.391 0.001 RESID 15 (R): H 9.004 9.004 8.535 0.469 RESID 16 (H): N 116.269 116.269 114.553 1.716 RESID 16 (H): HA 5.068 5.068 4.752 0.316 RESID 16 (H): CA 52.475 52.475 55.653 -3.178 RESID 16 (H): CB 25.676 25.676 28.950 -3.274 RESID 16 (H): H 8.528 8.528 8.345 0.183 RESID 17 (S): N 112.719 112.719 115.644 -2.925 RESID 17 (S): HA 4.493 4.493 4.406 0.087 RESID 17 (S): CA 56.591 56.591 60.249 -3.658 RESID 17 (S): CB 62.736 62.736 64.407 -1.671 RESID 17 (S): H 7.503 7.503 7.665 -0.162 RESID 18 (C): N 122.070 122.070 120.225 1.845 RESID 18 (C): HA 5.074 5.074 4.539 0.535 RESID 18 (C): CA 54.574 54.574 58.842 -4.268 RESID 18 (C): CB 36.825 36.825 26.696 10.129 RESID 18 (C): H 8.651 8.651 8.143 0.508 RESID 19 (C): N 118.243 118.243 123.612 -5.369 RESID 19 (C): HA 4.520 4.520 4.501 0.019 RESID 19 (C): CA 52.548 52.548 58.764 -6.216 RESID 19 (C): CB 39.390 39.390 28.667 10.723 RESID 19 (C): H 8.936 8.936 8.512 0.424 RESID 20 (R): N 116.858 116.858 121.645 -4.787 RESID 20 (R): HA 4.099 4.099 4.185 -0.086 RESID 20 (R): CA 53.005 53.005 56.517 -3.512 RESID 20 (R): CB 29.629 29.629 31.124 -1.495 RESID 20 (R): H 8.136 8.136 8.564 -0.428 RESID 21 (G): N 110.611 110.611 109.485 1.126 RESID 21 (G): CA 41.796 41.796 43.788 -1.992 RESID 21 (G): H 7.569 7.569 8.018 -0.449 RESID 22 (D): N 121.161 121.161 118.674 2.487 RESID 22 (D): HA 4.335 4.335 4.515 -0.180 RESID 22 (D): CA 53.663 53.663 55.852 -2.189 RESID 22 (D): CB 36.384 36.384 41.221 -4.837 RESID 22 (D): H 8.674 8.674 8.604 0.070 RESID 23 (M): N 114.811 114.811 116.833 -2.022 RESID 23 (M): HA 4.218 4.218 4.164 0.054 RESID 23 (M): CA 53.190 53.190 55.638 -2.448 RESID 23 (M): CB 30.586 30.586 33.585 -2.999 RESID 23 (M): H 8.333 8.333 7.604 0.729 RESID 24 (F): N 116.019 116.019 117.462 -1.443 RESID 24 (F): HA 4.827 4.827 4.603 0.224 RESID 24 (F): CA 58.541 58.541 56.015 2.526 RESID 24 (F): CB 38.796 38.796 41.222 -2.426 RESID 24 (F): H 7.821 7.821 7.622 0.199 RESID 25 (K): N 123.768 123.768 123.180 0.588 RESID 25 (K): HA 4.046 4.046 3.844 0.202 RESID 25 (K): CA 54.638 54.638 56.648 -2.010 RESID 25 (K): CB 31.077 31.077 33.111 -2.034 RESID 25 (K): H 9.119 9.119 8.368 0.751 RESID 26 (Y): N 123.059 123.059 118.000 5.059 RESID 26 (Y): HA 4.999 4.999 4.479 0.520 RESID 26 (Y): CA 53.820 53.820 57.711 -3.891 RESID 26 (Y): CB 34.741 34.741 39.373 -4.632 RESID 26 (Y): H 7.884 7.884 7.467 0.417 RESID 27 (V): N 116.468 116.468 118.572 -2.104 RESID 27 (V): HA 4.371 4.371 4.468 -0.097 RESID 27 (V): CA 57.515 57.515 59.763 -2.248 RESID 27 (V): CB 31.945 31.945 35.666 -3.721 RESID 27 (V): H 9.012 9.012 9.120 -0.108 RESID 28 (C): N 124.932 124.932 127.292 -2.360 RESID 28 (C): HA 4.754 4.754 4.623 0.131 RESID 28 (C): CA 52.200 52.200 58.061 -5.861 RESID 28 (C): CB 37.787 37.787 25.965 11.822 RESID 28 (C): H 8.874 8.874 8.897 -0.023 RESID 29 (D): N 131.592 131.592 129.053 2.539 RESID 29 (D): HA 4.945 4.945 4.738 0.207 RESID 29 (D): CA 50.056 50.056 53.456 -3.400 RESID 29 (D): CB 38.469 38.469 43.703 -5.234 RESID 29 (D): H 8.603 8.603 8.708 -0.105 RESID 30 (C): N 122.694 122.694 118.249 4.445 RESID 30 (C): HA 5.803 5.803 4.916 0.887 RESID 30 (C): CA 52.389 52.389 57.927 -5.538 RESID 30 (C): CB 43.933 43.933 30.214 13.719 RESID 30 (C): H 8.480 8.480 8.153 0.327 RESID 31 (F): N 121.135 121.135 120.806 0.329 RESID 31 (F): HA 4.787 4.787 4.681 0.106 RESID 31 (F): CB 38.328 38.328 43.319 -4.991 RESID 31 (F): H 9.062 9.062 8.819 0.243 RESID 32 (Y): N 120.021 120.021 116.597 3.424 RESID 32 (Y): HA 4.990 4.990 5.334 -0.344 RESID 32 (Y): CA 52.739 52.739 54.696 -1.957 RESID 32 (Y): CB 35.482 35.482 39.837 -4.355 RESID 32 (Y): H 8.614 8.614 8.556 0.058 RESID 33 (P): HA 4.500 4.500 4.345 0.155 RESID 33 (P): CA 60.489 60.489 63.364 -2.875 RESID 33 (P): CB 29.653 29.653 30.690 -1.037 RESID 34 (E): N 119.222 119.222 118.253 0.969 RESID 34 (E): HA 4.345 4.345 3.928 0.417 RESID 34 (E): CA 53.697 53.697 57.719 -4.022 RESID 34 (E): CB 26.059 26.059 28.740 -2.681 RESID 34 (E): H 8.516 8.516 8.814 -0.298 RESID 35 (G): N 109.836 109.836 103.044 6.792 RESID 35 (G): CA 42.419 42.419 44.900 -2.481 RESID 35 (G): H 8.209 8.209 7.699 0.510 RESID 36 (E): N 119.666 119.666 119.971 -0.305 RESID 36 (E): HA 4.225 4.225 3.753 0.472 RESID 36 (E): CA 53.566 53.566 56.697 -3.131 RESID 36 (E): CB 26.170 26.170 29.437 -3.267 RESID 36 (E): H 8.190 8.190 8.452 -0.262 RESID 37 (D): N 117.788 117.788 119.274 -1.486 RESID 37 (D): HA 4.530 4.530 4.604 -0.074 RESID 37 (D): CA 50.834 50.834 54.002 -3.168 RESID 37 (D): CB 36.123 36.123 40.639 -4.516 RESID 37 (D): H 8.305 8.305 8.289 0.016 RESID 38 (K): N 119.545 119.545 119.288 0.257 RESID 38 (K): HA 4.466 4.466 4.555 -0.089 RESID 38 (K): CA 53.348 53.348 56.925 -3.576 RESID 38 (K): CB 30.614 30.614 34.940 -4.326 RESID 38 (K): H 7.950 7.950 7.775 0.175 RESID 39 (T): N 115.195 115.195 114.567 0.628 RESID 39 (T): HA 4.323 4.323 4.768 -0.445 RESID 39 (T): CA 59.508 59.508 61.764 -2.256 RESID 39 (T): CB 67.653 67.653 71.725 -4.072 RESID 39 (T): H 7.888 7.888 8.097 -0.209 RESID 40 (E): N 124.664 124.664 124.409 0.255 RESID 40 (E): HA 3.966 3.966 4.921 -0.955 RESID 40 (E): CA 53.029 53.029 55.277 -2.248 RESID 40 (E): CB 26.467 26.467 30.244 -3.776 RESID 40 (E): H 8.345 8.345 8.527 -0.182 RESID 41 (V): N 124.551 124.551 126.425 -1.874 RESID 41 (V): HA 4.101 4.101 4.415 -0.314 RESID 41 (V): CA 58.395 58.395 61.170 -2.775 RESID 41 (V): CB 30.895 30.895 33.322 -2.427 RESID 41 (V): H 8.377 8.377 8.630 -0.253 RESID 42 (C): N 122.732 122.732 126.898 -4.166 RESID 42 (C): HA 5.755 5.755 5.344 0.411 RESID 42 (C): CA 51.844 51.844 57.543 -5.699 RESID 42 (C): CB 46.480 46.480 30.747 15.732 RESID 42 (C): H 8.712 8.712 9.082 -0.370 RESID 43 (S): N 117.527 117.527 116.143 1.384 RESID 43 (S): HA 5.220 5.220 5.308 -0.088 RESID 43 (S): CA 54.110 54.110 56.439 -2.329 RESID 43 (S): CB 64.091 64.091 65.438 -1.347 RESID 43 (S): H 8.828 8.828 8.895 -0.067 RESID 44 (C): N 120.721 120.721 122.512 -1.791 RESID 44 (C): HA 5.213 5.213 4.466 0.747 RESID 44 (C): CA 53.028 53.028 60.149 -7.121 RESID 44 (C): CB 36.825 36.825 26.102 10.723 RESID 44 (C): H 7.936 7.936 8.802 -0.866 RESID 45 (Q): N 124.614 124.614 125.380 -0.766 RESID 45 (Q): HA 4.644 4.644 4.718 -0.074 RESID 45 (Q): CB 26.433 26.433 33.918 -7.485 RESID 45 (Q): H 9.892 9.892 9.284 0.608 RESID 46 (Q): N 120.933 120.933 119.885 1.048 RESID 46 (Q): HA 5.026 5.026 4.807 0.219 RESID 46 (Q): CB 25.665 25.665 29.228 -3.563 RESID 46 (Q): H 8.849 8.849 8.637 0.212 RESID 47 (P): HA 4.520 4.520 4.591 -0.071 RESID 47 (P): CA 60.407 60.407 62.683 -2.276 RESID 47 (P): CB 29.749 29.749 33.038 -3.289 RESID 48 (K): N 124.003 124.003 122.413 1.590 RESID 48 (K): HA 4.053 4.053 3.953 0.100 RESID 48 (K): CA 56.584 56.584 59.982 -3.398 RESID 48 (K): CB 30.564 30.564 32.292 -1.728 RESID 48 (K): H 8.931 8.931 8.783 0.148 RESID 49 (S): N 113.527 113.527 114.584 -1.057 RESID 49 (S): HA 3.995 3.995 4.166 -0.171 RESID 49 (S): CA 55.458 55.458 61.431 -5.973 RESID 49 (S): CB 61.270 61.270 62.662 -1.392 RESID 49 (S): H 8.702 8.702 8.231 0.471 RESID 50 (H): N 119.669 119.669 120.218 -0.549 RESID 50 (H): HA 4.327 4.327 4.096 0.231 RESID 50 (H): CB 26.455 26.455 29.456 -3.001 RESID 50 (H): H 7.664 7.664 8.031 -0.367 RESID 51 (K): N 120.030 120.030 119.494 0.536 RESID 51 (K): HA 4.093 4.093 3.456 0.637 RESID 51 (K): CA 56.752 56.752 59.844 -3.092 RESID 51 (K): CB 30.381 30.381 32.450 -2.069 RESID 51 (K): H 7.825 7.825 7.918 -0.093 RESID 52 (I): N 118.914 118.914 119.739 -0.825 RESID 52 (I): HA 3.721 3.721 3.564 0.157 RESID 52 (I): CA 61.825 61.825 64.960 -3.135 RESID 52 (I): CB 35.006 35.006 37.722 -2.716 RESID 52 (I): H 8.223 8.223 7.734 0.489 RESID 53 (A): N 120.985 120.985 121.335 -0.350 RESID 53 (A): HA 3.956 3.956 3.870 0.086 RESID 53 (A): CA 53.143 53.143 55.499 -2.356 RESID 53 (A): CB 16.746 16.746 17.733 -0.987 RESID 53 (A): H 8.066 8.066 8.045 0.021 RESID 54 (E): N 115.137 115.137 117.683 -2.546 RESID 54 (E): HA 3.933 3.933 4.045 -0.112 RESID 54 (E): CB 26.848 26.848 29.363 -2.515 RESID 54 (E): H 8.160 8.160 7.832 0.328 RESID 55 (K): N 118.610 118.610 120.171 -1.561 RESID 55 (K): HA 4.156 4.156 4.149 0.007 RESID 55 (K): CA 56.427 56.427 58.897 -2.470 RESID 55 (K): H 7.732 7.732 7.807 -0.075 RESID 56 (I): N 119.173 119.173 121.401 -2.228 RESID 56 (I): HA 3.627 3.627 3.765 -0.138 RESID 56 (I): CA 62.898 62.898 65.121 -2.223 RESID 56 (I): CB 35.143 35.143 38.140 -2.997 RESID 56 (I): H 8.022 8.022 8.218 -0.196 RESID 57 (I): N 120.239 120.239 120.112 0.127 RESID 57 (I): HA 3.588 3.588 3.694 -0.106 RESID 57 (I): CA 62.898 62.898 63.945 -1.047 RESID 57 (I): CB 35.037 35.037 36.288 -1.251 RESID 57 (I): H 8.370 8.370 8.239 0.131 RESID 58 (D): N 118.234 118.234 120.752 -2.518 RESID 58 (D): HA 4.412 4.412 4.392 0.020 RESID 58 (D): CA 54.174 54.174 57.689 -3.515 RESID 58 (D): CB 36.195 36.195 40.180 -3.985 RESID 58 (D): H 8.458 8.458 8.278 0.180 RESID 59 (K): N 119.380 119.380 120.028 -0.648 RESID 59 (K): HA 4.250 4.250 4.060 0.190 RESID 59 (K): CA 54.931 54.931 58.682 -3.751 RESID 59 (K): CB 30.061 30.061 32.521 -2.460 RESID 59 (K): H 7.928 7.928 7.723 0.205 RESID 60 (A): N 123.604 123.604 121.679 1.925 RESID 60 (A): HA 3.985 3.985 4.022 -0.037 RESID 60 (A): CA 52.813 52.813 55.013 -2.200 RESID 60 (A): CB 15.797 15.797 18.759 -2.962 RESID 60 (A): H 8.699 8.699 7.983 0.716 RESID 61 (K): N 115.317 115.317 118.265 -2.948 RESID 61 (K): HA 4.018 4.018 4.045 -0.027 RESID 61 (K): CA 56.785 56.785 58.838 -2.053 RESID 61 (K): CB 30.507 30.507 32.723 -2.216 RESID 61 (K): H 8.361 8.361 8.082 0.279 RESID 62 (T): N 107.298 107.298 110.781 -3.483 RESID 62 (T): HA 4.368 4.368 4.050 0.318 RESID 62 (T): CA 60.427 60.427 64.297 -3.870 RESID 62 (T): CB 67.179 67.179 66.901 0.278 RESID 62 (T): H 7.510 7.510 8.597 -1.087 RESID 63 (T): N 115.701 115.701 114.484 1.217 RESID 63 (T): HA 4.328 4.328 4.316 0.012 RESID 63 (T): CA 61.695 61.695 63.713 -2.018 RESID 63 (T): CB 67.641 67.641 69.255 -1.614 RESID 63 (T): H 7.651 7.651 8.113 -0.462 N HA C CA CB H RESID 3 (A): 2.373 -0.059 ----- -2.227 -2.690 0.674 RESID 4 (C): -3.389 0.227 ----- -6.335 11.654 -0.515 RESID 5 (T): 1.214 -0.169 ----- -2.207 -2.170 0.381 RESID 6 (P): ----- -0.132 ----- -3.030 -1.747 ----- RESID 7 (L): -0.694 -0.649 ----- -1.754 -3.109 0.143 RESID 8 (L): -4.185 -0.219 ----- -0.746 -3.198 1.162 RESID 9 (H): 1.333 -0.009 ----- -1.993 -6.694 0.472 RESID 10 (D): -1.596 0.151 ----- -2.492 -0.933 -0.235 RESID 11 (C): 2.522 0.281 ----- -4.117 13.409 -0.415 RESID 12 (S): 0.167 -0.371 ----- ----- -3.204 0.331 RESID 13 (H): 1.579 -0.062 ----- ----- -4.790 0.273 RESID 14 (D): -1.661 -0.167 ----- -2.935 -6.638 -0.703 RESID 15 (R): 1.658 0.554 ----- -4.400 0.001 0.469 RESID 16 (H): 1.716 0.316 ----- -3.178 -3.274 0.183 RESID 17 (S): -2.925 0.087 ----- -3.658 -1.671 -0.162 RESID 18 (C): 1.845 0.535 ----- -4.268 10.129 0.508 RESID 19 (C): -5.369 0.019 ----- -6.216 10.723 0.424 RESID 20 (R): -4.787 -0.086 ----- -3.512 -1.495 -0.428 RESID 21 (G): 1.126 ----- ----- -1.992 ----- -0.449 RESID 22 (D): 2.487 -0.180 ----- -2.189 -4.837 0.070 RESID 23 (M): -2.022 0.054 ----- -2.448 -2.999 0.729 RESID 24 (F): -1.443 0.224 ----- 2.526 -2.426 0.199 RESID 25 (K): 0.588 0.202 ----- -2.010 -2.034 0.751 RESID 26 (Y): 5.059 0.520 ----- -3.891 -4.632 0.417 RESID 27 (V): -2.104 -0.097 ----- -2.248 -3.721 -0.108 RESID 28 (C): -2.360 0.131 ----- -5.861 11.822 -0.023 RESID 29 (D): 2.539 0.207 ----- -3.400 -5.234 -0.105 RESID 30 (C): 4.445 0.887 ----- -5.538 13.719 0.327 RESID 31 (F): 0.329 0.106 ----- ----- -4.991 0.243 RESID 32 (Y): 3.424 -0.344 ----- -1.957 -4.355 0.058 RESID 33 (P): ----- 0.155 ----- -2.875 -1.037 ----- RESID 34 (E): 0.969 0.417 ----- -4.022 -2.681 -0.298 RESID 35 (G): 6.792 ----- ----- -2.481 ----- 0.510 RESID 36 (E): -0.305 0.472 ----- -3.131 -3.267 -0.262 RESID 37 (D): -1.486 -0.074 ----- -3.168 -4.516 0.016 RESID 38 (K): 0.257 -0.089 ----- -3.576 -4.326 0.175 RESID 39 (T): 0.628 -0.445 ----- -2.256 -4.072 -0.209 RESID 40 (E): 0.255 -0.955 ----- -2.248 -3.776 -0.182 RESID 41 (V): -1.874 -0.314 ----- -2.775 -2.427 -0.253 RESID 42 (C): -4.166 0.411 ----- -5.699 15.732 -0.370 RESID 43 (S): 1.384 -0.088 ----- -2.329 -1.347 -0.067 RESID 44 (C): -1.791 0.747 ----- -7.121 10.723 -0.866 RESID 45 (Q): -0.766 -0.074 ----- ----- -7.485 0.608 RESID 46 (Q): 1.048 0.219 ----- ----- -3.563 0.212 RESID 47 (P): ----- -0.071 ----- -2.276 -3.289 ----- RESID 48 (K): 1.590 0.100 ----- -3.398 -1.728 0.148 RESID 49 (S): -1.057 -0.171 ----- -5.973 -1.392 0.471 RESID 50 (H): -0.549 0.231 ----- ----- -3.001 -0.367 RESID 51 (K): 0.536 0.637 ----- -3.092 -2.069 -0.093 RESID 52 (I): -0.825 0.157 ----- -3.135 -2.716 0.489 RESID 53 (A): -0.350 0.086 ----- -2.356 -0.987 0.021 RESID 54 (E): -2.546 -0.112 ----- ----- -2.515 0.328 RESID 55 (K): -1.561 0.007 ----- -2.470 ----- -0.075 RESID 56 (I): -2.228 -0.138 ----- -2.223 -2.997 -0.196 RESID 57 (I): 0.127 -0.106 ----- -1.047 -1.251 0.131 RESID 58 (D): -2.518 0.020 ----- -3.515 -3.985 0.180 RESID 59 (K): -0.648 0.190 ----- -3.751 -2.460 0.205 RESID 60 (A): 1.925 -0.037 ----- -2.200 -2.962 0.716 RESID 61 (K): -2.948 -0.027 ----- -2.053 -2.216 0.279 RESID 62 (T): -3.483 0.318 ----- -3.870 0.278 -1.087 RESID 63 (T): 1.217 0.012 ----- -2.018 -1.614 -0.462 DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 59 Average Difference: 0.169 +/- 2.412 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 64 Average Difference: -0.055 +/- 0.315 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: 3.452 ppm Count: 55 Average Difference: 3.081 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 5.541 ppm Count: 59 Average Difference: 0.933 +/- 5.509 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 59 Average Difference: -0.077 +/- 0.424 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 120.880 0.231 RESID 2 (K): HA 4.325 4.325 4.364 -0.039 RESID 2 (K): CA 53.663 53.663 55.993 -2.330 RESID 2 (K): CB 30.415 30.415 32.865 -2.450 RESID 2 (K): H 8.492 8.492 8.262 0.230 RESID 3 (A): N 126.440 126.440 124.164 2.276 RESID 3 (A): HA 4.425 4.425 4.157 0.268 RESID 3 (A): CA 49.447 49.447 52.456 -3.009 RESID 3 (A): CB 16.905 16.905 16.771 0.134 RESID 3 (A): H 8.357 8.357 8.161 0.196 RESID 4 (C): N 116.834 116.834 115.797 1.037 RESID 4 (C): HA 4.903 4.903 4.576 0.327 RESID 4 (C): CA 51.793 51.793 56.410 -4.617 RESID 4 (C): CB 41.294 41.294 29.893 11.401 RESID 4 (C): H 8.145 8.145 7.959 0.186 RESID 5 (T): N 121.220 121.220 118.698 2.522 RESID 5 (T): HA 4.481 4.481 4.768 -0.287 RESID 5 (T): CA 58.256 58.256 60.561 -2.305 RESID 5 (T): CB 67.043 67.043 68.656 -1.613 RESID 5 (T): H 9.070 9.070 8.461 0.609 RESID 6 (P): HA 4.252 4.252 4.444 -0.192 RESID 6 (P): CA 59.239 59.239 62.232 -2.993 RESID 6 (P): CB 30.529 30.529 32.314 -1.785 RESID 7 (L): N 119.270 119.270 119.309 -0.039 RESID 7 (L): HA 3.256 3.256 3.719 -0.463 RESID 7 (L): CA 54.060 54.060 55.213 -1.153 RESID 7 (L): CB 39.206 39.206 42.067 -2.861 RESID 7 (L): H 7.797 7.797 7.859 -0.062 RESID 8 (L): N 119.586 119.586 122.474 -2.888 RESID 8 (L): HA 3.822 3.822 3.889 -0.067 RESID 8 (L): CA 54.923 54.923 55.752 -0.829 RESID 8 (L): CB 36.602 36.602 39.525 -2.923 RESID 8 (L): H 9.465 9.465 8.867 0.598 RESID 9 (H): N 117.507 117.507 116.762 0.745 RESID 9 (H): HA 4.746 4.746 4.801 -0.055 RESID 9 (H): CA 52.427 52.427 54.410 -1.983 RESID 9 (H): CB 27.108 27.108 34.102 -6.994 RESID 9 (H): H 8.159 8.159 8.033 0.126 RESID 10 (D): N 119.492 119.492 120.132 -0.640 RESID 10 (D): HA 4.883 4.883 4.827 0.057 RESID 10 (D): CA 52.338 52.338 54.026 -1.688 RESID 10 (D): CB 39.470 39.470 40.795 -1.325 RESID 10 (D): H 8.341 8.341 8.549 -0.208 RESID 11 (C): N 121.767 121.767 118.482 3.285 RESID 11 (C): HA 5.129 5.129 4.824 0.305 RESID 11 (C): CA 52.756 52.756 56.536 -3.780 RESID 11 (C): CB 42.236 42.236 28.587 13.649 RESID 11 (C): H 8.017 8.017 8.205 -0.188 RESID 12 (S): N 118.618 118.618 119.152 -0.534 RESID 12 (S): HA 3.759 3.759 4.104 -0.345 RESID 12 (S): CB 59.972 59.972 62.966 -2.994 RESID 12 (S): H 8.844 8.844 8.263 0.581 RESID 13 (H): N 117.166 117.166 116.603 0.563 RESID 13 (H): HA 4.622 4.622 4.633 -0.011 RESID 13 (H): CB 25.453 25.453 30.267 -4.814 RESID 13 (H): H 8.547 8.547 8.243 0.304 RESID 14 (D): N 117.382 117.382 119.169 -1.787 RESID 14 (D): HA 4.691 4.691 4.894 -0.203 RESID 14 (D): CA 51.192 51.192 54.520 -3.328 RESID 14 (D): CB 36.424 36.424 42.889 -6.465 RESID 14 (D): H 7.224 7.224 7.800 -0.576 RESID 15 (R): N 124.498 124.498 123.589 0.909 RESID 15 (R): HA 4.717 4.717 4.394 0.323 RESID 15 (R): CA 53.533 53.533 57.268 -3.735 RESID 15 (R): CB 30.392 30.392 30.517 -0.124 RESID 15 (R): H 9.004 9.004 8.613 0.391 RESID 16 (H): N 116.269 116.269 114.874 1.395 RESID 16 (H): HA 5.068 5.068 4.825 0.243 RESID 16 (H): CA 52.475 52.475 55.471 -2.996 RESID 16 (H): CB 25.676 25.676 30.649 -4.973 RESID 16 (H): H 8.528 8.528 8.374 0.154 RESID 17 (S): N 112.719 112.719 116.544 -3.825 RESID 17 (S): HA 4.493 4.493 4.541 -0.048 RESID 17 (S): CA 56.591 56.591 59.607 -3.016 RESID 17 (S): CB 62.736 62.736 64.360 -1.624 RESID 17 (S): H 7.503 7.503 7.766 -0.263 RESID 18 (C): N 122.070 122.070 121.378 0.692 RESID 18 (C): HA 5.074 5.074 4.477 0.597 RESID 18 (C): CA 54.574 54.574 60.023 -5.449 RESID 18 (C): CB 36.825 36.825 26.761 10.064 RESID 18 (C): H 8.651 8.651 8.301 0.350 RESID 19 (C): N 118.243 118.243 124.610 -6.367 RESID 19 (C): HA 4.520 4.520 4.401 0.119 RESID 19 (C): CA 52.548 52.548 60.106 -7.558 RESID 19 (C): CB 39.390 39.390 28.590 10.800 RESID 19 (C): H 8.936 8.936 8.398 0.538 RESID 20 (R): N 116.858 116.858 120.202 -3.344 RESID 20 (R): HA 4.099 4.099 3.998 0.101 RESID 20 (R): CA 53.005 53.005 56.614 -3.609 RESID 20 (R): CB 29.629 29.629 31.574 -1.945 RESID 20 (R): H 8.136 8.136 8.348 -0.212 RESID 21 (G): N 110.611 110.611 105.540 5.071 RESID 21 (G): CA 41.796 41.796 43.627 -1.831 RESID 21 (G): H 7.569 7.569 7.810 -0.241 RESID 22 (D): N 121.161 121.161 119.484 1.677 RESID 22 (D): HA 4.335 4.335 4.518 -0.183 RESID 22 (D): CA 53.663 53.663 56.426 -2.763 RESID 22 (D): CB 36.384 36.384 41.096 -4.712 RESID 22 (D): H 8.674 8.674 8.649 0.025 RESID 23 (M): N 114.811 114.811 115.940 -1.129 RESID 23 (M): HA 4.218 4.218 4.196 0.022 RESID 23 (M): CA 53.190 53.190 55.769 -2.579 RESID 23 (M): CB 30.586 30.586 33.887 -3.301 RESID 23 (M): H 8.333 8.333 7.780 0.553 RESID 24 (F): N 116.019 116.019 116.886 -0.867 RESID 24 (F): HA 4.827 4.827 4.784 0.043 RESID 24 (F): CA 58.541 58.541 55.960 2.581 RESID 24 (F): CB 38.796 38.796 41.775 -2.979 RESID 24 (F): H 7.821 7.821 7.115 0.706 RESID 25 (K): N 123.768 123.768 121.311 2.457 RESID 25 (K): HA 4.046 4.046 4.041 0.005 RESID 25 (K): CA 54.638 54.638 57.241 -2.603 RESID 25 (K): CB 31.077 31.077 32.960 -1.883 RESID 25 (K): H 9.119 9.119 8.195 0.924 RESID 26 (Y): N 123.059 123.059 121.641 1.418 RESID 26 (Y): HA 4.999 4.999 4.503 0.496 RESID 26 (Y): CA 53.820 53.820 58.206 -4.386 RESID 26 (Y): CB 34.741 34.741 39.302 -4.561 RESID 26 (Y): H 7.884 7.884 7.501 0.383 RESID 27 (V): N 116.468 116.468 117.775 -1.307 RESID 27 (V): HA 4.371 4.371 4.508 -0.137 RESID 27 (V): CA 57.515 57.515 59.949 -2.434 RESID 27 (V): CB 31.945 31.945 35.449 -3.504 RESID 27 (V): H 9.012 9.012 9.047 -0.035 RESID 28 (C): N 124.932 124.932 127.420 -2.488 RESID 28 (C): HA 4.754 4.754 5.037 -0.283 RESID 28 (C): CA 52.200 52.200 57.732 -5.532 RESID 28 (C): CB 37.787 37.787 25.928 11.859 RESID 28 (C): H 8.874 8.874 8.987 -0.113 RESID 29 (D): N 131.592 131.592 129.280 2.312 RESID 29 (D): HA 4.945 4.945 4.891 0.054 RESID 29 (D): CA 50.056 50.056 53.664 -3.608 RESID 29 (D): CB 38.469 38.469 44.616 -6.147 RESID 29 (D): H 8.603 8.603 8.760 -0.157 RESID 30 (C): N 122.694 122.694 120.600 2.094 RESID 30 (C): HA 5.803 5.803 5.242 0.561 RESID 30 (C): CA 52.389 52.389 57.401 -5.012 RESID 30 (C): CB 43.933 43.933 29.103 14.830 RESID 30 (C): H 8.480 8.480 8.494 -0.014 RESID 31 (F): N 121.135 121.135 121.756 -0.621 RESID 31 (F): HA 4.787 4.787 4.785 0.002 RESID 31 (F): CB 38.328 38.328 43.881 -5.553 RESID 31 (F): H 9.062 9.062 8.793 0.269 RESID 32 (Y): N 120.021 120.021 120.401 -0.380 RESID 32 (Y): HA 4.990 4.990 4.810 0.180 RESID 32 (Y): CA 52.739 52.739 55.869 -3.130 RESID 32 (Y): CB 35.482 35.482 38.440 -2.958 RESID 32 (Y): H 8.614 8.614 9.039 -0.425 RESID 33 (P): HA 4.500 4.500 4.278 0.222 RESID 33 (P): CA 60.489 60.489 63.294 -2.805 RESID 33 (P): CB 29.653 29.653 30.387 -0.734 RESID 34 (E): N 119.222 119.222 118.555 0.667 RESID 34 (E): HA 4.345 4.345 4.018 0.327 RESID 34 (E): CA 53.697 53.697 57.570 -3.873 RESID 34 (E): CB 26.059 26.059 29.045 -2.986 RESID 34 (E): H 8.516 8.516 8.569 -0.053 RESID 35 (G): N 109.836 109.836 106.864 2.972 RESID 35 (G): CA 42.419 42.419 44.730 -2.311 RESID 35 (G): H 8.209 8.209 7.959 0.250 RESID 36 (E): N 119.666 119.666 122.668 -3.002 RESID 36 (E): HA 4.225 4.225 4.216 0.009 RESID 36 (E): CA 53.566 53.566 55.817 -2.251 RESID 36 (E): CB 26.170 26.170 29.167 -2.997 RESID 36 (E): H 8.190 8.190 8.548 -0.358 RESID 37 (D): N 117.788 117.788 124.815 -7.027 RESID 37 (D): HA 4.530 4.530 4.454 0.076 RESID 37 (D): CA 50.834 50.834 56.710 -5.876 RESID 37 (D): CB 36.123 36.123 41.517 -5.394 RESID 37 (D): H 8.305 8.305 8.254 0.051 RESID 38 (K): N 119.545 119.545 116.690 2.855 RESID 38 (K): HA 4.466 4.466 4.516 -0.050 RESID 38 (K): CA 53.348 53.348 56.619 -3.271 RESID 38 (K): CB 30.614 30.614 33.821 -3.207 RESID 38 (K): H 7.950 7.950 8.518 -0.568 RESID 39 (T): N 115.195 115.195 114.822 0.373 RESID 39 (T): HA 4.323 4.323 4.789 -0.466 RESID 39 (T): CA 59.508 59.508 61.438 -1.929 RESID 39 (T): CB 67.653 67.653 71.636 -3.983 RESID 39 (T): H 7.888 7.888 7.867 0.021 RESID 40 (E): N 124.664 124.664 120.641 4.023 RESID 40 (E): HA 3.966 3.966 4.019 -0.053 RESID 40 (E): CA 53.029 53.029 55.144 -2.115 RESID 40 (E): CB 26.467 26.467 29.553 -3.086 RESID 40 (E): H 8.345 8.345 8.221 0.124 RESID 41 (V): N 124.551 124.551 121.964 2.587 RESID 41 (V): HA 4.101 4.101 4.231 -0.130 RESID 41 (V): CA 58.395 58.395 61.321 -2.926 RESID 41 (V): CB 30.895 30.895 33.100 -2.205 RESID 41 (V): H 8.377 8.377 8.513 -0.136 RESID 42 (C): N 122.732 122.732 127.110 -4.378 RESID 42 (C): HA 5.755 5.755 5.405 0.350 RESID 42 (C): CA 51.844 51.844 57.912 -6.068 RESID 42 (C): CB 46.480 46.480 27.513 18.967 RESID 42 (C): H 8.712 8.712 9.053 -0.341 RESID 43 (S): N 117.527 117.527 118.787 -1.260 RESID 43 (S): HA 5.220 5.220 5.419 -0.199 RESID 43 (S): CA 54.110 54.110 56.301 -2.191 RESID 43 (S): CB 64.091 64.091 66.117 -2.026 RESID 43 (S): H 8.828 8.828 9.259 -0.431 RESID 44 (C): N 120.721 120.721 122.662 -1.941 RESID 44 (C): HA 5.213 5.213 4.884 0.329 RESID 44 (C): CA 53.028 53.028 59.334 -6.306 RESID 44 (C): CB 36.825 36.825 26.056 10.768 RESID 44 (C): H 7.936 7.936 8.730 -0.794 RESID 45 (Q): N 124.614 124.614 125.236 -0.622 RESID 45 (Q): HA 4.644 4.644 4.715 -0.071 RESID 45 (Q): CB 26.433 26.433 33.382 -6.949 RESID 45 (Q): H 9.892 9.892 9.302 0.590 RESID 46 (Q): N 120.933 120.933 119.302 1.631 RESID 46 (Q): HA 5.026 5.026 4.703 0.323 RESID 46 (Q): CB 25.665 25.665 28.237 -2.572 RESID 46 (Q): H 8.849 8.849 8.652 0.197 RESID 47 (P): HA 4.520 4.520 4.500 0.020 RESID 47 (P): CA 60.407 60.407 62.155 -1.748 RESID 47 (P): CB 29.749 29.749 32.824 -3.075 RESID 48 (K): N 124.003 124.003 120.173 3.830 RESID 48 (K): HA 4.053 4.053 3.995 0.058 RESID 48 (K): CA 56.584 56.584 59.821 -3.237 RESID 48 (K): CB 30.564 30.564 32.217 -1.653 RESID 48 (K): H 8.931 8.931 8.629 0.302 RESID 49 (S): N 113.527 113.527 114.810 -1.283 RESID 49 (S): HA 3.995 3.995 4.143 -0.148 RESID 49 (S): CA 55.458 55.458 62.147 -6.689 RESID 49 (S): CB 61.270 61.270 62.482 -1.212 RESID 49 (S): H 8.702 8.702 8.182 0.520 RESID 50 (H): N 119.669 119.669 119.248 0.421 RESID 50 (H): HA 4.327 4.327 4.454 -0.127 RESID 50 (H): CB 26.455 26.455 29.893 -3.438 RESID 50 (H): H 7.664 7.664 8.441 -0.777 RESID 51 (K): N 120.030 120.030 120.972 -0.942 RESID 51 (K): HA 4.093 4.093 4.213 -0.120 RESID 51 (K): CA 56.752 56.752 59.479 -2.727 RESID 51 (K): CB 30.381 30.381 32.301 -1.920 RESID 51 (K): H 7.825 7.825 8.552 -0.727 RESID 52 (I): N 118.914 118.914 120.217 -1.303 RESID 52 (I): HA 3.721 3.721 3.713 0.008 RESID 52 (I): CA 61.825 61.825 64.675 -2.850 RESID 52 (I): CB 35.006 35.006 37.715 -2.709 RESID 52 (I): H 8.223 8.223 7.726 0.497 RESID 53 (A): N 120.985 120.985 122.025 -1.040 RESID 53 (A): HA 3.956 3.956 3.960 -0.004 RESID 53 (A): CA 53.143 53.143 55.645 -2.502 RESID 53 (A): CB 16.746 16.746 17.869 -1.123 RESID 53 (A): H 8.066 8.066 8.260 -0.194 RESID 54 (E): N 115.137 115.137 117.868 -2.731 RESID 54 (E): HA 3.933 3.933 3.941 -0.008 RESID 54 (E): CB 26.848 26.848 29.118 -2.270 RESID 54 (E): H 8.160 8.160 7.858 0.302 RESID 55 (K): N 118.610 118.610 119.954 -1.344 RESID 55 (K): HA 4.156 4.156 4.062 0.094 RESID 55 (K): CA 56.427 56.427 58.898 -2.471 RESID 55 (K): H 7.732 7.732 7.992 -0.260 RESID 56 (I): N 119.173 119.173 120.938 -1.765 RESID 56 (I): HA 3.627 3.627 3.722 -0.095 RESID 56 (I): CA 62.898 62.898 64.400 -1.502 RESID 56 (I): CB 35.143 35.143 36.931 -1.788 RESID 56 (I): H 8.022 8.022 8.089 -0.067 RESID 57 (I): N 120.239 120.239 119.965 0.274 RESID 57 (I): HA 3.588 3.588 3.580 0.008 RESID 57 (I): CA 62.898 62.898 64.447 -1.549 RESID 57 (I): CB 35.037 35.037 36.088 -1.051 RESID 57 (I): H 8.370 8.370 8.303 0.067 RESID 58 (D): N 118.234 118.234 120.690 -2.456 RESID 58 (D): HA 4.412 4.412 4.310 0.102 RESID 58 (D): CA 54.174 54.174 57.714 -3.540 RESID 58 (D): CB 36.195 36.195 40.305 -4.110 RESID 58 (D): H 8.458 8.458 8.351 0.107 RESID 59 (K): N 119.380 119.380 119.535 -0.155 RESID 59 (K): HA 4.250 4.250 3.970 0.280 RESID 59 (K): CA 54.931 54.931 58.862 -3.931 RESID 59 (K): CB 30.061 30.061 32.485 -2.424 RESID 59 (K): H 7.928 7.928 8.198 -0.270 RESID 60 (A): N 123.604 123.604 121.636 1.968 RESID 60 (A): HA 3.985 3.985 4.083 -0.098 RESID 60 (A): CA 52.813 52.813 55.358 -2.546 RESID 60 (A): CB 15.797 15.797 18.409 -2.612 RESID 60 (A): H 8.699 8.699 8.109 0.590 RESID 61 (K): N 115.317 115.317 118.463 -3.146 RESID 61 (K): HA 4.018 4.018 4.449 -0.431 RESID 61 (K): CA 56.785 56.785 58.161 -1.376 RESID 61 (K): CB 30.507 30.507 31.935 -1.428 RESID 61 (K): H 8.361 8.361 8.281 0.080 RESID 62 (T): N 107.298 107.298 114.540 -7.242 RESID 62 (T): HA 4.368 4.368 4.195 0.173 RESID 62 (T): CA 60.427 60.427 64.906 -4.479 RESID 62 (T): CB 67.179 67.179 69.156 -1.977 RESID 62 (T): H 7.510 7.510 8.194 -0.684 RESID 63 (T): N 115.701 115.701 115.678 0.023 RESID 63 (T): HA 4.328 4.328 4.289 0.039 RESID 63 (T): CA 61.695 61.695 64.691 -2.996 RESID 63 (T): CB 67.641 67.641 69.737 -2.096 RESID 63 (T): H 7.651 7.651 7.532 0.119 N HA C CA CB H RESID 3 (A): 2.276 0.268 ----- -3.009 0.134 0.196 RESID 4 (C): 1.037 0.327 ----- -4.617 11.401 0.186 RESID 5 (T): 2.522 -0.287 ----- -2.305 -1.613 0.609 RESID 6 (P): ----- -0.192 ----- -2.993 -1.785 ----- RESID 7 (L): -0.039 -0.463 ----- -1.153 -2.861 -0.062 RESID 8 (L): -2.888 -0.067 ----- -0.829 -2.923 0.598 RESID 9 (H): 0.745 -0.055 ----- -1.983 -6.994 0.126 RESID 10 (D): -0.640 0.057 ----- -1.688 -1.325 -0.208 RESID 11 (C): 3.285 0.305 ----- -3.780 13.649 -0.188 RESID 12 (S): -0.534 -0.345 ----- ----- -2.994 0.581 RESID 13 (H): 0.563 -0.011 ----- ----- -4.814 0.304 RESID 14 (D): -1.787 -0.203 ----- -3.328 -6.465 -0.576 RESID 15 (R): 0.909 0.323 ----- -3.735 -0.124 0.391 RESID 16 (H): 1.395 0.243 ----- -2.996 -4.973 0.154 RESID 17 (S): -3.825 -0.048 ----- -3.016 -1.624 -0.263 RESID 18 (C): 0.692 0.597 ----- -5.449 10.064 0.350 RESID 19 (C): -6.367 0.119 ----- -7.558 10.800 0.538 RESID 20 (R): -3.344 0.101 ----- -3.609 -1.945 -0.212 RESID 21 (G): 5.071 ----- ----- -1.831 ----- -0.241 RESID 22 (D): 1.677 -0.183 ----- -2.763 -4.712 0.025 RESID 23 (M): -1.129 0.022 ----- -2.579 -3.301 0.553 RESID 24 (F): -0.867 0.043 ----- 2.581 -2.979 0.706 RESID 25 (K): 2.457 0.005 ----- -2.603 -1.883 0.924 RESID 26 (Y): 1.418 0.496 ----- -4.386 -4.561 0.383 RESID 27 (V): -1.307 -0.137 ----- -2.434 -3.504 -0.035 RESID 28 (C): -2.488 -0.283 ----- -5.532 11.859 -0.113 RESID 29 (D): 2.312 0.054 ----- -3.608 -6.147 -0.157 RESID 30 (C): 2.094 0.561 ----- -5.012 14.830 -0.014 RESID 31 (F): -0.621 0.002 ----- ----- -5.553 0.269 RESID 32 (Y): -0.380 0.180 ----- -3.130 -2.958 -0.425 RESID 33 (P): ----- 0.222 ----- -2.805 -0.734 ----- RESID 34 (E): 0.667 0.327 ----- -3.873 -2.986 -0.053 RESID 35 (G): 2.972 ----- ----- -2.311 ----- 0.250 RESID 36 (E): -3.002 0.009 ----- -2.251 -2.997 -0.358 RESID 37 (D): -7.027 0.076 ----- -5.876 -5.394 0.051 RESID 38 (K): 2.855 -0.050 ----- -3.271 -3.207 -0.568 RESID 39 (T): 0.373 -0.466 ----- -1.929 -3.983 0.021 RESID 40 (E): 4.023 -0.053 ----- -2.115 -3.086 0.124 RESID 41 (V): 2.587 -0.130 ----- -2.926 -2.205 -0.136 RESID 42 (C): -4.378 0.350 ----- -6.068 18.967 -0.341 RESID 43 (S): -1.260 -0.199 ----- -2.191 -2.026 -0.431 RESID 44 (C): -1.941 0.329 ----- -6.306 10.768 -0.794 RESID 45 (Q): -0.622 -0.071 ----- ----- -6.949 0.590 RESID 46 (Q): 1.631 0.323 ----- ----- -2.572 0.197 RESID 47 (P): ----- 0.020 ----- -1.748 -3.075 ----- RESID 48 (K): 3.830 0.058 ----- -3.237 -1.653 0.302 RESID 49 (S): -1.283 -0.148 ----- -6.689 -1.212 0.520 RESID 50 (H): 0.421 -0.127 ----- ----- -3.438 -0.777 RESID 51 (K): -0.942 -0.120 ----- -2.727 -1.920 -0.727 RESID 52 (I): -1.303 0.008 ----- -2.850 -2.709 0.497 RESID 53 (A): -1.040 -0.004 ----- -2.502 -1.123 -0.194 RESID 54 (E): -2.731 -0.008 ----- ----- -2.270 0.302 RESID 55 (K): -1.344 0.094 ----- -2.471 ----- -0.260 RESID 56 (I): -1.765 -0.095 ----- -1.502 -1.788 -0.067 RESID 57 (I): 0.274 0.008 ----- -1.549 -1.051 0.067 RESID 58 (D): -2.456 0.102 ----- -3.540 -4.110 0.107 RESID 59 (K): -0.155 0.280 ----- -3.931 -2.424 -0.270 RESID 60 (A): 1.968 -0.098 ----- -2.546 -2.612 0.590 RESID 61 (K): -3.146 -0.431 ----- -1.376 -1.428 0.080 RESID 62 (T): -7.242 0.173 ----- -4.479 -1.977 -0.684 RESID 63 (T): 0.023 0.039 ----- -2.996 -2.096 0.119 DATA CS_STAT_INFO N RMS: 2.585 ppm Count: 59 Average Difference: 0.297 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 64 Average Difference: -0.043 +/- 0.237 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: 3.526 ppm Count: 55 Average Difference: 3.123 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 5.742 ppm Count: 59 Average Difference: 0.797 +/- 5.735 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 59 Average Difference: -0.047 +/- 0.398 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 122.528 -1.417 RESID 2 (K): HA 4.325 4.325 4.760 -0.435 RESID 2 (K): CA 53.663 53.663 56.458 -2.795 RESID 2 (K): CB 30.415 30.415 32.810 -2.395 RESID 2 (K): H 8.492 8.492 8.604 -0.112 RESID 3 (A): N 126.440 126.440 125.362 1.078 RESID 3 (A): HA 4.425 4.425 4.573 -0.148 RESID 3 (A): CA 49.447 49.447 51.617 -2.170 RESID 3 (A): CB 16.905 16.905 19.959 -3.054 RESID 3 (A): H 8.357 8.357 8.413 -0.056 RESID 4 (C): N 116.834 116.834 118.776 -1.942 RESID 4 (C): HA 4.903 4.903 4.673 0.230 RESID 4 (C): CA 51.793 51.793 58.527 -6.734 RESID 4 (C): CB 41.294 41.294 28.489 12.805 RESID 4 (C): H 8.145 8.145 8.432 -0.287 RESID 5 (T): N 121.220 121.220 120.022 1.198 RESID 5 (T): HA 4.481 4.481 4.605 -0.124 RESID 5 (T): CA 58.256 58.256 60.523 -2.267 RESID 5 (T): CB 67.043 67.043 69.234 -2.191 RESID 5 (T): H 9.070 9.070 8.692 0.378 RESID 6 (P): HA 4.252 4.252 4.327 -0.075 RESID 6 (P): CA 59.239 59.239 62.199 -2.959 RESID 6 (P): CB 30.529 30.529 32.258 -1.728 RESID 7 (L): N 119.270 119.270 119.775 -0.505 RESID 7 (L): HA 3.256 3.256 3.903 -0.647 RESID 7 (L): CA 54.060 54.060 55.754 -1.694 RESID 7 (L): CB 39.206 39.206 42.206 -3.000 RESID 7 (L): H 7.797 7.797 7.379 0.418 RESID 8 (L): N 119.586 119.586 123.675 -4.089 RESID 8 (L): HA 3.822 3.822 4.022 -0.200 RESID 8 (L): CA 54.923 54.923 55.651 -0.728 RESID 8 (L): CB 36.602 36.602 39.800 -3.198 RESID 8 (L): H 9.465 9.465 8.389 1.076 RESID 9 (H): N 117.507 117.507 117.961 -0.454 RESID 9 (H): HA 4.746 4.746 4.744 0.002 RESID 9 (H): CA 52.427 52.427 54.497 -2.070 RESID 9 (H): CB 27.108 27.108 33.512 -6.404 RESID 9 (H): H 8.159 8.159 7.824 0.335 RESID 10 (D): N 119.492 119.492 121.531 -2.039 RESID 10 (D): HA 4.883 4.883 4.777 0.106 RESID 10 (D): CA 52.338 52.338 55.408 -3.070 RESID 10 (D): CB 39.470 39.470 40.564 -1.094 RESID 10 (D): H 8.341 8.341 8.635 -0.294 RESID 11 (C): N 121.767 121.767 120.482 1.285 RESID 11 (C): HA 5.129 5.129 5.004 0.125 RESID 11 (C): CA 52.756 52.756 57.220 -4.464 RESID 11 (C): CB 42.236 42.236 28.509 13.727 RESID 11 (C): H 8.017 8.017 8.291 -0.274 RESID 12 (S): N 118.618 118.618 118.962 -0.344 RESID 12 (S): HA 3.759 3.759 4.158 -0.399 RESID 12 (S): CB 59.972 59.972 63.022 -3.050 RESID 12 (S): H 8.844 8.844 8.382 0.462 RESID 13 (H): N 117.166 117.166 116.705 0.461 RESID 13 (H): HA 4.622 4.622 4.645 -0.023 RESID 13 (H): CB 25.453 25.453 30.257 -4.804 RESID 13 (H): H 8.547 8.547 8.059 0.488 RESID 14 (D): N 117.382 117.382 118.055 -0.673 RESID 14 (D): HA 4.691 4.691 4.899 -0.208 RESID 14 (D): CA 51.192 51.192 54.144 -2.952 RESID 14 (D): CB 36.424 36.424 42.638 -6.214 RESID 14 (D): H 7.224 7.224 7.782 -0.558 RESID 15 (R): N 124.498 124.498 123.260 1.238 RESID 15 (R): HA 4.717 4.717 4.142 0.575 RESID 15 (R): CA 53.533 53.533 58.067 -4.534 RESID 15 (R): CB 30.392 30.392 30.601 -0.209 RESID 15 (R): H 9.004 9.004 8.583 0.421 RESID 16 (H): N 116.269 116.269 115.394 0.875 RESID 16 (H): HA 5.068 5.068 4.831 0.237 RESID 16 (H): CA 52.475 52.475 55.434 -2.959 RESID 16 (H): CB 25.676 25.676 29.429 -3.753 RESID 16 (H): H 8.528 8.528 8.303 0.225 RESID 17 (S): N 112.719 112.719 115.359 -2.640 RESID 17 (S): HA 4.493 4.493 4.420 0.073 RESID 17 (S): CA 56.591 56.591 59.701 -3.110 RESID 17 (S): CB 62.736 62.736 64.251 -1.515 RESID 17 (S): H 7.503 7.503 7.609 -0.106 RESID 18 (C): N 122.070 122.070 122.118 -0.048 RESID 18 (C): HA 5.074 5.074 4.594 0.480 RESID 18 (C): CA 54.574 54.574 58.790 -4.216 RESID 18 (C): CB 36.825 36.825 26.379 10.446 RESID 18 (C): H 8.651 8.651 8.060 0.591 RESID 19 (C): N 118.243 118.243 123.855 -5.612 RESID 19 (C): HA 4.520 4.520 4.558 -0.038 RESID 19 (C): CA 52.548 52.548 58.945 -6.397 RESID 19 (C): CB 39.390 39.390 28.774 10.616 RESID 19 (C): H 8.936 8.936 8.559 0.377 RESID 20 (R): N 116.858 116.858 121.700 -4.842 RESID 20 (R): HA 4.099 4.099 4.261 -0.162 RESID 20 (R): CA 53.005 53.005 56.558 -3.553 RESID 20 (R): CB 29.629 29.629 31.461 -1.832 RESID 20 (R): H 8.136 8.136 8.598 -0.462 RESID 21 (G): N 110.611 110.611 108.443 2.168 RESID 21 (G): CA 41.796 41.796 43.927 -2.131 RESID 21 (G): H 7.569 7.569 8.158 -0.589 RESID 22 (D): N 121.161 121.161 121.733 -0.572 RESID 22 (D): HA 4.335 4.335 4.391 -0.056 RESID 22 (D): CA 53.663 53.663 56.318 -2.655 RESID 22 (D): CB 36.384 36.384 40.999 -4.615 RESID 22 (D): H 8.674 8.674 8.632 0.042 RESID 23 (M): N 114.811 114.811 116.236 -1.425 RESID 23 (M): HA 4.218 4.218 4.057 0.161 RESID 23 (M): CA 53.190 53.190 56.342 -3.152 RESID 23 (M): CB 30.586 30.586 33.647 -3.061 RESID 23 (M): H 8.333 8.333 7.733 0.600 RESID 24 (F): N 116.019 116.019 116.388 -0.369 RESID 24 (F): HA 4.827 4.827 4.390 0.437 RESID 24 (F): CA 58.541 58.541 56.504 2.037 RESID 24 (F): CB 38.796 38.796 41.535 -2.740 RESID 24 (F): H 7.821 7.821 7.465 0.356 RESID 25 (K): N 123.768 123.768 121.361 2.407 RESID 25 (K): HA 4.046 4.046 4.324 -0.278 RESID 25 (K): CA 54.638 54.638 55.668 -1.030 RESID 25 (K): CB 31.077 31.077 34.211 -3.134 RESID 25 (K): H 9.119 9.119 8.427 0.692 RESID 26 (Y): N 123.059 123.059 123.576 -0.517 RESID 26 (Y): HA 4.999 4.999 4.641 0.358 RESID 26 (Y): CA 53.820 53.820 57.886 -4.066 RESID 26 (Y): CB 34.741 34.741 39.055 -4.314 RESID 26 (Y): H 7.884 7.884 7.607 0.277 RESID 27 (V): N 116.468 116.468 116.940 -0.472 RESID 27 (V): HA 4.371 4.371 4.557 -0.186 RESID 27 (V): CA 57.515 57.515 59.876 -2.361 RESID 27 (V): CB 31.945 31.945 34.734 -2.789 RESID 27 (V): H 9.012 9.012 9.172 -0.160 RESID 28 (C): N 124.932 124.932 123.279 1.653 RESID 28 (C): HA 4.754 4.754 4.533 0.221 RESID 28 (C): CA 52.200 52.200 59.768 -7.568 RESID 28 (C): CB 37.787 37.787 26.185 11.602 RESID 28 (C): H 8.874 8.874 8.902 -0.028 RESID 29 (D): N 131.592 131.592 129.080 2.512 RESID 29 (D): HA 4.945 4.945 4.895 0.050 RESID 29 (D): CA 50.056 50.056 53.173 -3.117 RESID 29 (D): CB 38.469 38.469 44.419 -5.950 RESID 29 (D): H 8.603 8.603 8.656 -0.053 RESID 30 (C): N 122.694 122.694 121.434 1.260 RESID 30 (C): HA 5.803 5.803 5.026 0.777 RESID 30 (C): CA 52.389 52.389 58.101 -5.712 RESID 30 (C): CB 43.933 43.933 28.694 15.239 RESID 30 (C): H 8.480 8.480 8.620 -0.140 RESID 31 (F): N 121.135 121.135 120.740 0.395 RESID 31 (F): HA 4.787 4.787 4.446 0.341 RESID 31 (F): CB 38.328 38.328 43.063 -4.735 RESID 31 (F): H 9.062 9.062 8.643 0.419 RESID 32 (Y): N 120.021 120.021 117.718 2.303 RESID 32 (Y): HA 4.990 4.990 5.068 -0.078 RESID 32 (Y): CA 52.739 52.739 55.275 -2.536 RESID 32 (Y): CB 35.482 35.482 39.005 -3.523 RESID 32 (Y): H 8.614 8.614 8.423 0.191 RESID 33 (P): HA 4.500 4.500 4.355 0.145 RESID 33 (P): CA 60.489 60.489 63.621 -3.132 RESID 33 (P): CB 29.653 29.653 31.983 -2.330 RESID 34 (E): N 119.222 119.222 115.139 4.083 RESID 34 (E): HA 4.345 4.345 4.112 0.233 RESID 34 (E): CA 53.697 53.697 57.294 -3.597 RESID 34 (E): CB 26.059 26.059 28.191 -2.132 RESID 34 (E): H 8.516 8.516 8.586 -0.070 RESID 35 (G): N 109.836 109.836 106.153 3.683 RESID 35 (G): CA 42.419 42.419 45.774 -3.355 RESID 35 (G): H 8.209 8.209 8.374 -0.165 RESID 36 (E): N 119.666 119.666 122.144 -2.478 RESID 36 (E): HA 4.225 4.225 4.485 -0.260 RESID 36 (E): CA 53.566 53.566 55.690 -2.124 RESID 36 (E): CB 26.170 26.170 29.013 -2.843 RESID 36 (E): H 8.190 8.190 8.261 -0.071 RESID 37 (D): N 117.788 117.788 122.802 -5.014 RESID 37 (D): HA 4.530 4.530 4.418 0.112 RESID 37 (D): CA 50.834 50.834 55.533 -4.699 RESID 37 (D): CB 36.123 36.123 40.661 -4.538 RESID 37 (D): H 8.305 8.305 8.232 0.073 RESID 38 (K): N 119.545 119.545 118.719 0.826 RESID 38 (K): HA 4.466 4.466 4.521 -0.055 RESID 38 (K): CA 53.348 53.348 56.347 -2.999 RESID 38 (K): CB 30.614 30.614 32.558 -1.944 RESID 38 (K): H 7.950 7.950 8.175 -0.225 RESID 39 (T): N 115.195 115.195 114.620 0.575 RESID 39 (T): HA 4.323 4.323 4.492 -0.170 RESID 39 (T): CA 59.508 59.508 62.202 -2.693 RESID 39 (T): CB 67.653 67.653 70.223 -2.570 RESID 39 (T): H 7.888 7.888 7.619 0.269 RESID 40 (E): N 124.664 124.664 124.674 -0.010 RESID 40 (E): HA 3.966 3.966 4.703 -0.737 RESID 40 (E): CA 53.029 53.029 55.197 -2.168 RESID 40 (E): CB 26.467 26.467 31.285 -4.818 RESID 40 (E): H 8.345 8.345 8.078 0.267 RESID 41 (V): N 124.551 124.551 124.869 -0.318 RESID 41 (V): HA 4.101 4.101 4.342 -0.241 RESID 41 (V): CA 58.395 58.395 61.644 -3.249 RESID 41 (V): CB 30.895 30.895 32.893 -1.998 RESID 41 (V): H 8.377 8.377 8.543 -0.166 RESID 42 (C): N 122.732 122.732 126.832 -4.100 RESID 42 (C): HA 5.755 5.755 5.514 0.241 RESID 42 (C): CA 51.844 51.844 57.448 -5.604 RESID 42 (C): CB 46.480 46.480 29.014 17.466 RESID 42 (C): H 8.712 8.712 9.090 -0.378 RESID 43 (S): N 117.527 117.527 116.739 0.788 RESID 43 (S): HA 5.220 5.220 5.330 -0.110 RESID 43 (S): CA 54.110 54.110 56.507 -2.397 RESID 43 (S): CB 64.091 64.091 66.213 -2.122 RESID 43 (S): H 8.828 8.828 9.073 -0.245 RESID 44 (C): N 120.721 120.721 122.534 -1.813 RESID 44 (C): HA 5.213 5.213 4.422 0.791 RESID 44 (C): CA 53.028 53.028 60.328 -7.301 RESID 44 (C): CB 36.825 36.825 25.472 11.353 RESID 44 (C): H 7.936 7.936 8.744 -0.808 RESID 45 (Q): N 124.614 124.614 124.935 -0.321 RESID 45 (Q): HA 4.644 4.644 4.737 -0.093 RESID 45 (Q): CB 26.433 26.433 33.983 -7.550 RESID 45 (Q): H 9.892 9.892 9.140 0.752 RESID 46 (Q): N 120.933 120.933 119.170 1.763 RESID 46 (Q): HA 5.026 5.026 4.817 0.209 RESID 46 (Q): CB 25.665 25.665 28.112 -2.447 RESID 46 (Q): H 8.849 8.849 8.691 0.158 RESID 47 (P): HA 4.520 4.520 4.584 -0.064 RESID 47 (P): CA 60.407 60.407 62.282 -1.875 RESID 47 (P): CB 29.749 29.749 32.982 -3.233 RESID 48 (K): N 124.003 124.003 122.689 1.314 RESID 48 (K): HA 4.053 4.053 3.857 0.196 RESID 48 (K): CA 56.584 56.584 60.796 -4.212 RESID 48 (K): CB 30.564 30.564 32.041 -1.477 RESID 48 (K): H 8.931 8.931 8.789 0.142 RESID 49 (S): N 113.527 113.527 113.950 -0.423 RESID 49 (S): HA 3.995 3.995 4.198 -0.203 RESID 49 (S): CA 55.458 55.458 61.295 -5.837 RESID 49 (S): CB 61.270 61.270 62.525 -1.255 RESID 49 (S): H 8.702 8.702 8.251 0.451 RESID 50 (H): N 119.669 119.669 120.133 -0.464 RESID 50 (H): HA 4.327 4.327 4.394 -0.067 RESID 50 (H): CB 26.455 26.455 29.703 -3.248 RESID 50 (H): H 7.664 7.664 8.193 -0.529 RESID 51 (K): N 120.030 120.030 120.958 -0.928 RESID 51 (K): HA 4.093 4.093 3.942 0.151 RESID 51 (K): CA 56.752 56.752 59.884 -3.132 RESID 51 (K): CB 30.381 30.381 32.460 -2.079 RESID 51 (K): H 7.825 7.825 8.040 -0.215 RESID 52 (I): N 118.914 118.914 119.759 -0.845 RESID 52 (I): HA 3.721 3.721 3.630 0.091 RESID 52 (I): CA 61.825 61.825 65.095 -3.270 RESID 52 (I): CB 35.006 35.006 37.753 -2.747 RESID 52 (I): H 8.223 8.223 8.020 0.203 RESID 53 (A): N 120.985 120.985 122.115 -1.130 RESID 53 (A): HA 3.956 3.956 3.944 0.012 RESID 53 (A): CA 53.143 53.143 55.667 -2.524 RESID 53 (A): CB 16.746 16.746 17.862 -1.116 RESID 53 (A): H 8.066 8.066 8.319 -0.253 RESID 54 (E): N 115.137 115.137 118.067 -2.930 RESID 54 (E): HA 3.933 3.933 3.972 -0.039 RESID 54 (E): CB 26.848 26.848 29.316 -2.468 RESID 54 (E): H 8.160 8.160 8.081 0.079 RESID 55 (K): N 118.610 118.610 118.988 -0.378 RESID 55 (K): HA 4.156 4.156 4.072 0.084 RESID 55 (K): CA 56.427 56.427 59.017 -2.590 RESID 55 (K): H 7.732 7.732 8.007 -0.275 RESID 56 (I): N 119.173 119.173 120.336 -1.163 RESID 56 (I): HA 3.627 3.627 3.647 -0.020 RESID 56 (I): CA 62.898 62.898 65.368 -2.470 RESID 56 (I): CB 35.143 35.143 37.861 -2.718 RESID 56 (I): H 8.022 8.022 8.234 -0.212 RESID 57 (I): N 120.239 120.239 120.453 -0.214 RESID 57 (I): HA 3.588 3.588 3.470 0.118 RESID 57 (I): CA 62.898 62.898 66.064 -3.166 RESID 57 (I): CB 35.037 35.037 37.406 -2.369 RESID 57 (I): H 8.370 8.370 8.134 0.236 RESID 58 (D): N 118.234 118.234 120.307 -2.073 RESID 58 (D): HA 4.412 4.412 4.336 0.076 RESID 58 (D): CA 54.174 54.174 57.479 -3.305 RESID 58 (D): CB 36.195 36.195 39.991 -3.796 RESID 58 (D): H 8.458 8.458 8.454 0.004 RESID 59 (K): N 119.380 119.380 119.478 -0.098 RESID 59 (K): HA 4.250 4.250 4.049 0.201 RESID 59 (K): CA 54.931 54.931 58.987 -4.056 RESID 59 (K): CB 30.061 30.061 32.149 -2.088 RESID 59 (K): H 7.928 7.928 8.259 -0.331 RESID 60 (A): N 123.604 123.604 122.171 1.433 RESID 60 (A): HA 3.985 3.985 4.116 -0.131 RESID 60 (A): CA 52.813 52.813 54.427 -1.614 RESID 60 (A): CB 15.797 15.797 18.831 -3.034 RESID 60 (A): H 8.699 8.699 8.099 0.600 RESID 61 (K): N 115.317 115.317 117.045 -1.728 RESID 61 (K): HA 4.018 4.018 4.030 -0.012 RESID 61 (K): CA 56.785 56.785 58.355 -1.570 RESID 61 (K): CB 30.507 30.507 32.919 -2.412 RESID 61 (K): H 8.361 8.361 8.046 0.315 RESID 62 (T): N 107.298 107.298 108.769 -1.471 RESID 62 (T): HA 4.368 4.368 4.074 0.294 RESID 62 (T): CA 60.427 60.427 63.840 -3.413 RESID 62 (T): CB 67.179 67.179 67.471 -0.292 RESID 62 (T): H 7.510 7.510 8.474 -0.964 RESID 63 (T): N 115.701 115.701 113.236 2.465 RESID 63 (T): HA 4.328 4.328 4.298 0.030 RESID 63 (T): CA 61.695 61.695 63.517 -1.822 RESID 63 (T): CB 67.641 67.641 69.231 -1.591 RESID 63 (T): H 7.651 7.651 8.343 -0.692 N HA C CA CB H RESID 3 (A): 1.078 -0.148 ----- -2.170 -3.054 -0.056 RESID 4 (C): -1.942 0.230 ----- -6.734 12.805 -0.287 RESID 5 (T): 1.198 -0.124 ----- -2.267 -2.191 0.378 RESID 6 (P): ----- -0.075 ----- -2.959 -1.728 ----- RESID 7 (L): -0.505 -0.647 ----- -1.694 -3.000 0.418 RESID 8 (L): -4.089 -0.200 ----- -0.728 -3.198 1.076 RESID 9 (H): -0.454 0.002 ----- -2.070 -6.404 0.335 RESID 10 (D): -2.039 0.106 ----- -3.070 -1.094 -0.294 RESID 11 (C): 1.285 0.125 ----- -4.464 13.727 -0.274 RESID 12 (S): -0.344 -0.399 ----- ----- -3.050 0.462 RESID 13 (H): 0.461 -0.023 ----- ----- -4.804 0.488 RESID 14 (D): -0.673 -0.208 ----- -2.952 -6.214 -0.558 RESID 15 (R): 1.238 0.575 ----- -4.534 -0.209 0.421 RESID 16 (H): 0.875 0.237 ----- -2.959 -3.753 0.225 RESID 17 (S): -2.640 0.073 ----- -3.110 -1.515 -0.106 RESID 18 (C): -0.048 0.480 ----- -4.216 10.446 0.591 RESID 19 (C): -5.612 -0.038 ----- -6.397 10.616 0.377 RESID 20 (R): -4.842 -0.162 ----- -3.553 -1.832 -0.462 RESID 21 (G): 2.168 ----- ----- -2.131 ----- -0.589 RESID 22 (D): -0.572 -0.056 ----- -2.655 -4.615 0.042 RESID 23 (M): -1.425 0.161 ----- -3.152 -3.061 0.600 RESID 24 (F): -0.369 0.437 ----- 2.037 -2.740 0.356 RESID 25 (K): 2.407 -0.278 ----- -1.030 -3.134 0.692 RESID 26 (Y): -0.517 0.358 ----- -4.066 -4.314 0.277 RESID 27 (V): -0.472 -0.186 ----- -2.361 -2.789 -0.160 RESID 28 (C): 1.653 0.221 ----- -7.568 11.602 -0.028 RESID 29 (D): 2.512 0.050 ----- -3.117 -5.950 -0.053 RESID 30 (C): 1.260 0.777 ----- -5.712 15.239 -0.140 RESID 31 (F): 0.395 0.341 ----- ----- -4.735 0.419 RESID 32 (Y): 2.303 -0.078 ----- -2.536 -3.523 0.191 RESID 33 (P): ----- 0.145 ----- -3.132 -2.330 ----- RESID 34 (E): 4.083 0.233 ----- -3.597 -2.132 -0.070 RESID 35 (G): 3.683 ----- ----- -3.355 ----- -0.165 RESID 36 (E): -2.478 -0.260 ----- -2.124 -2.843 -0.071 RESID 37 (D): -5.014 0.112 ----- -4.699 -4.538 0.073 RESID 38 (K): 0.826 -0.055 ----- -2.999 -1.944 -0.225 RESID 39 (T): 0.575 -0.170 ----- -2.693 -2.570 0.269 RESID 40 (E): -0.010 -0.737 ----- -2.168 -4.818 0.267 RESID 41 (V): -0.318 -0.241 ----- -3.249 -1.998 -0.166 RESID 42 (C): -4.100 0.241 ----- -5.604 17.466 -0.378 RESID 43 (S): 0.788 -0.110 ----- -2.397 -2.122 -0.245 RESID 44 (C): -1.813 0.791 ----- -7.301 11.353 -0.808 RESID 45 (Q): -0.321 -0.093 ----- ----- -7.550 0.752 RESID 46 (Q): 1.763 0.209 ----- ----- -2.447 0.158 RESID 47 (P): ----- -0.064 ----- -1.875 -3.233 ----- RESID 48 (K): 1.314 0.196 ----- -4.212 -1.477 0.142 RESID 49 (S): -0.423 -0.203 ----- -5.837 -1.255 0.451 RESID 50 (H): -0.464 -0.067 ----- ----- -3.248 -0.529 RESID 51 (K): -0.928 0.151 ----- -3.132 -2.079 -0.215 RESID 52 (I): -0.845 0.091 ----- -3.270 -2.747 0.203 RESID 53 (A): -1.130 0.012 ----- -2.524 -1.116 -0.253 RESID 54 (E): -2.930 -0.039 ----- ----- -2.468 0.079 RESID 55 (K): -0.378 0.084 ----- -2.590 ----- -0.275 RESID 56 (I): -1.163 -0.020 ----- -2.470 -2.718 -0.212 RESID 57 (I): -0.214 0.118 ----- -3.166 -2.369 0.236 RESID 58 (D): -2.073 0.076 ----- -3.305 -3.796 0.004 RESID 59 (K): -0.098 0.201 ----- -4.056 -2.088 -0.331 RESID 60 (A): 1.433 -0.131 ----- -1.614 -3.034 0.600 RESID 61 (K): -1.728 -0.012 ----- -1.570 -2.412 0.315 RESID 62 (T): -1.471 0.294 ----- -3.413 -0.292 -0.964 RESID 63 (T): 2.465 0.030 ----- -1.822 -1.591 -0.692 DATA CS_STAT_INFO N RMS: 2.038 ppm Count: 59 Average Difference: 0.341 +/- 2.027 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 64 Average Difference: -0.031 +/- 0.283 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: 3.612 ppm Count: 55 Average Difference: 3.221 +/- 1.651 ppm DATA CS_STAT_INFO CB RMS: 5.722 ppm Count: 59 Average Difference: 0.801 +/- 5.714 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 59 Average Difference: -0.037 +/- 0.408 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 119.806 1.305 RESID 2 (K): HA 4.325 4.325 4.436 -0.111 RESID 2 (K): CA 53.663 53.663 56.004 -2.341 RESID 2 (K): CB 30.415 30.415 32.585 -2.170 RESID 2 (K): H 8.492 8.492 8.257 0.235 RESID 3 (A): N 126.440 126.440 125.591 0.849 RESID 3 (A): HA 4.425 4.425 4.475 -0.050 RESID 3 (A): CA 49.447 49.447 51.911 -2.464 RESID 3 (A): CB 16.905 16.905 17.000 -0.095 RESID 3 (A): H 8.357 8.357 8.473 -0.115 RESID 4 (C): N 116.834 116.834 116.172 0.662 RESID 4 (C): HA 4.903 4.903 4.732 0.171 RESID 4 (C): CA 51.793 51.793 57.175 -5.383 RESID 4 (C): CB 41.294 41.294 30.334 10.960 RESID 4 (C): H 8.145 8.145 7.464 0.681 RESID 5 (T): N 121.220 121.220 117.605 3.615 RESID 5 (T): HA 4.481 4.481 4.852 -0.371 RESID 5 (T): CA 58.256 58.256 60.375 -2.119 RESID 5 (T): CB 67.043 67.043 68.641 -1.598 RESID 5 (T): H 9.070 9.070 8.489 0.581 RESID 6 (P): HA 4.252 4.252 4.480 -0.228 RESID 6 (P): CA 59.239 59.239 61.996 -2.757 RESID 6 (P): CB 30.529 30.529 32.475 -1.946 RESID 7 (L): N 119.270 119.270 119.875 -0.605 RESID 7 (L): HA 3.256 3.256 3.907 -0.651 RESID 7 (L): CA 54.060 54.060 55.441 -1.381 RESID 7 (L): CB 39.206 39.206 42.195 -2.989 RESID 7 (L): H 7.797 7.797 8.004 -0.207 RESID 8 (L): N 119.586 119.586 121.787 -2.201 RESID 8 (L): HA 3.822 3.822 3.899 -0.077 RESID 8 (L): CA 54.923 54.923 55.806 -0.883 RESID 8 (L): CB 36.602 36.602 39.492 -2.890 RESID 8 (L): H 9.465 9.465 8.713 0.752 RESID 9 (H): N 117.507 117.507 116.791 0.716 RESID 9 (H): HA 4.746 4.746 4.778 -0.032 RESID 9 (H): CA 52.427 52.427 54.415 -1.988 RESID 9 (H): CB 27.108 27.108 33.938 -6.830 RESID 9 (H): H 8.159 8.159 8.023 0.136 RESID 10 (D): N 119.492 119.492 120.797 -1.305 RESID 10 (D): HA 4.883 4.883 4.599 0.284 RESID 10 (D): CA 52.338 52.338 54.982 -2.644 RESID 10 (D): CB 39.470 39.470 40.059 -0.589 RESID 10 (D): H 8.341 8.341 8.549 -0.208 RESID 11 (C): N 121.767 121.767 118.146 3.621 RESID 11 (C): HA 5.129 5.129 4.879 0.250 RESID 11 (C): CA 52.756 52.756 56.952 -4.196 RESID 11 (C): CB 42.236 42.236 27.124 15.112 RESID 11 (C): H 8.017 8.017 8.431 -0.414 RESID 12 (S): N 118.618 118.618 119.882 -1.264 RESID 12 (S): HA 3.759 3.759 4.111 -0.352 RESID 12 (S): CB 59.972 59.972 62.962 -2.990 RESID 12 (S): H 8.844 8.844 8.453 0.391 RESID 13 (H): N 117.166 117.166 115.148 2.018 RESID 13 (H): HA 4.622 4.622 4.636 -0.014 RESID 13 (H): CB 25.453 25.453 29.807 -4.354 RESID 13 (H): H 8.547 8.547 8.462 0.085 RESID 14 (D): N 117.382 117.382 119.874 -2.492 RESID 14 (D): HA 4.691 4.691 4.904 -0.213 RESID 14 (D): CA 51.192 51.192 53.981 -2.789 RESID 14 (D): CB 36.424 36.424 41.579 -5.155 RESID 14 (D): H 7.224 7.224 7.900 -0.676 RESID 15 (R): N 124.498 124.498 121.409 3.089 RESID 15 (R): HA 4.717 4.717 4.330 0.387 RESID 15 (R): CA 53.533 53.533 58.813 -5.280 RESID 15 (R): CB 30.392 30.392 30.827 -0.435 RESID 15 (R): H 9.004 9.004 8.429 0.575 RESID 16 (H): N 116.269 116.269 117.195 -0.926 RESID 16 (H): HA 5.068 5.068 4.827 0.241 RESID 16 (H): CA 52.475 52.475 55.071 -2.596 RESID 16 (H): CB 25.676 25.676 29.609 -3.933 RESID 16 (H): H 8.528 8.528 8.410 0.118 RESID 17 (S): N 112.719 112.719 114.310 -1.591 RESID 17 (S): HA 4.493 4.493 4.598 -0.105 RESID 17 (S): CA 56.591 56.591 59.230 -2.639 RESID 17 (S): CB 62.736 62.736 64.194 -1.458 RESID 17 (S): H 7.503 7.503 8.322 -0.819 RESID 18 (C): N 122.070 122.070 120.616 1.454 RESID 18 (C): HA 5.074 5.074 4.433 0.641 RESID 18 (C): CA 54.574 54.574 60.206 -5.632 RESID 18 (C): CB 36.825 36.825 27.225 9.600 RESID 18 (C): H 8.651 8.651 7.915 0.736 RESID 19 (C): N 118.243 118.243 125.018 -6.775 RESID 19 (C): HA 4.520 4.520 4.393 0.127 RESID 19 (C): CA 52.548 52.548 59.378 -6.830 RESID 19 (C): CB 39.390 39.390 27.628 11.762 RESID 19 (C): H 8.936 8.936 8.428 0.508 RESID 20 (R): N 116.858 116.858 121.330 -4.472 RESID 20 (R): HA 4.099 4.099 3.977 0.122 RESID 20 (R): CA 53.005 53.005 56.391 -3.386 RESID 20 (R): CB 29.629 29.629 31.420 -1.791 RESID 20 (R): H 8.136 8.136 8.384 -0.248 RESID 21 (G): N 110.611 110.611 108.808 1.803 RESID 21 (G): CA 41.796 41.796 43.846 -2.050 RESID 21 (G): H 7.569 7.569 7.374 0.195 RESID 22 (D): N 121.161 121.161 119.399 1.762 RESID 22 (D): HA 4.335 4.335 4.676 -0.341 RESID 22 (D): CA 53.663 53.663 56.483 -2.820 RESID 22 (D): CB 36.384 36.384 41.308 -4.924 RESID 22 (D): H 8.674 8.674 8.822 -0.148 RESID 23 (M): N 114.811 114.811 115.400 -0.589 RESID 23 (M): HA 4.218 4.218 4.307 -0.089 RESID 23 (M): CA 53.190 53.190 56.350 -3.160 RESID 23 (M): CB 30.586 30.586 35.912 -5.326 RESID 23 (M): H 8.333 8.333 7.835 0.498 RESID 24 (F): N 116.019 116.019 117.168 -1.149 RESID 24 (F): HA 4.827 4.827 4.719 0.108 RESID 24 (F): CA 58.541 58.541 56.090 2.451 RESID 24 (F): CB 38.796 38.796 41.993 -3.197 RESID 24 (F): H 7.821 7.821 7.401 0.420 RESID 25 (K): N 123.768 123.768 120.868 2.900 RESID 25 (K): HA 4.046 4.046 4.029 0.017 RESID 25 (K): CA 54.638 54.638 55.860 -1.222 RESID 25 (K): CB 31.077 31.077 33.209 -2.131 RESID 25 (K): H 9.119 9.119 8.096 1.023 RESID 26 (Y): N 123.059 123.059 123.372 -0.313 RESID 26 (Y): HA 4.999 4.999 4.439 0.560 RESID 26 (Y): CA 53.820 53.820 58.175 -4.354 RESID 26 (Y): CB 34.741 34.741 38.694 -3.953 RESID 26 (Y): H 7.884 7.884 7.480 0.404 RESID 27 (V): N 116.468 116.468 120.509 -4.041 RESID 27 (V): HA 4.371 4.371 4.411 -0.040 RESID 27 (V): CA 57.515 57.515 59.789 -2.274 RESID 27 (V): CB 31.945 31.945 35.238 -3.293 RESID 27 (V): H 9.012 9.012 8.742 0.270 RESID 28 (C): N 124.932 124.932 127.015 -2.083 RESID 28 (C): HA 4.754 4.754 4.627 0.127 RESID 28 (C): CA 52.200 52.200 57.952 -5.752 RESID 28 (C): CB 37.787 37.787 27.151 10.636 RESID 28 (C): H 8.874 8.874 8.977 -0.103 RESID 29 (D): N 131.592 131.592 129.295 2.297 RESID 29 (D): HA 4.945 4.945 4.859 0.086 RESID 29 (D): CA 50.056 50.056 53.203 -3.147 RESID 29 (D): CB 38.469 38.469 43.089 -4.620 RESID 29 (D): H 8.603 8.603 8.567 0.036 RESID 30 (C): N 122.694 122.694 122.112 0.582 RESID 30 (C): HA 5.803 5.803 4.596 1.207 RESID 30 (C): CA 52.389 52.389 58.774 -6.385 RESID 30 (C): CB 43.933 43.933 28.846 15.087 RESID 30 (C): H 8.480 8.480 8.700 -0.220 RESID 31 (F): N 121.135 121.135 121.488 -0.353 RESID 31 (F): HA 4.787 4.787 4.532 0.255 RESID 31 (F): CB 38.328 38.328 43.395 -5.067 RESID 31 (F): H 9.062 9.062 8.639 0.423 RESID 32 (Y): N 120.021 120.021 116.735 3.286 RESID 32 (Y): HA 4.990 4.990 5.294 -0.304 RESID 32 (Y): CA 52.739 52.739 54.585 -1.846 RESID 32 (Y): CB 35.482 35.482 39.793 -4.311 RESID 32 (Y): H 8.614 8.614 8.547 0.067 RESID 33 (P): HA 4.500 4.500 4.386 0.114 RESID 33 (P): CA 60.489 60.489 63.278 -2.789 RESID 33 (P): CB 29.653 29.653 30.221 -0.568 RESID 34 (E): N 119.222 119.222 118.270 0.952 RESID 34 (E): HA 4.345 4.345 3.960 0.385 RESID 34 (E): CA 53.697 53.697 57.537 -3.840 RESID 34 (E): CB 26.059 26.059 28.918 -2.859 RESID 34 (E): H 8.516 8.516 8.689 -0.173 RESID 35 (G): N 109.836 109.836 103.452 6.384 RESID 35 (G): CA 42.419 42.419 44.855 -2.436 RESID 35 (G): H 8.209 8.209 7.757 0.452 RESID 36 (E): N 119.666 119.666 119.679 -0.013 RESID 36 (E): HA 4.225 4.225 4.058 0.167 RESID 36 (E): CA 53.566 53.566 56.429 -2.863 RESID 36 (E): CB 26.170 26.170 29.419 -3.249 RESID 36 (E): H 8.190 8.190 8.343 -0.153 RESID 37 (D): N 117.788 117.788 117.883 -0.095 RESID 37 (D): HA 4.530 4.530 4.708 -0.178 RESID 37 (D): CA 50.834 50.834 54.518 -3.684 RESID 37 (D): CB 36.123 36.123 40.566 -4.443 RESID 37 (D): H 8.305 8.305 8.112 0.193 RESID 38 (K): N 119.545 119.545 118.985 0.560 RESID 38 (K): HA 4.466 4.466 4.651 -0.185 RESID 38 (K): CA 53.348 53.348 56.971 -3.623 RESID 38 (K): CB 30.614 30.614 35.386 -4.772 RESID 38 (K): H 7.950 7.950 8.273 -0.323 RESID 39 (T): N 115.195 115.195 115.223 -0.028 RESID 39 (T): HA 4.323 4.323 4.660 -0.337 RESID 39 (T): CA 59.508 59.508 61.634 -2.126 RESID 39 (T): CB 67.653 67.653 71.409 -3.756 RESID 39 (T): H 7.888 7.888 8.246 -0.358 RESID 40 (E): N 124.664 124.664 125.366 -0.702 RESID 40 (E): HA 3.966 3.966 5.001 -1.035 RESID 40 (E): CA 53.029 53.029 55.129 -2.100 RESID 40 (E): CB 26.467 26.467 29.924 -3.457 RESID 40 (E): H 8.345 8.345 8.616 -0.271 RESID 41 (V): N 124.551 124.551 126.554 -2.003 RESID 41 (V): HA 4.101 4.101 4.257 -0.156 RESID 41 (V): CA 58.395 58.395 61.496 -3.101 RESID 41 (V): CB 30.895 30.895 32.517 -1.621 RESID 41 (V): H 8.377 8.377 8.715 -0.338 RESID 42 (C): N 122.732 122.732 126.756 -4.024 RESID 42 (C): HA 5.755 5.755 5.499 0.256 RESID 42 (C): CA 51.844 51.844 57.317 -5.473 RESID 42 (C): CB 46.480 46.480 31.315 15.165 RESID 42 (C): H 8.712 8.712 8.948 -0.236 RESID 43 (S): N 117.527 117.527 115.510 2.017 RESID 43 (S): HA 5.220 5.220 5.192 0.028 RESID 43 (S): CA 54.110 54.110 56.847 -2.737 RESID 43 (S): CB 64.091 64.091 65.650 -1.558 RESID 43 (S): H 8.828 8.828 8.936 -0.108 RESID 44 (C): N 120.721 120.721 123.306 -2.585 RESID 44 (C): HA 5.213 5.213 4.604 0.609 RESID 44 (C): CA 53.028 53.028 60.138 -7.110 RESID 44 (C): CB 36.825 36.825 26.548 10.277 RESID 44 (C): H 7.936 7.936 8.826 -0.890 RESID 45 (Q): N 124.614 124.614 124.550 0.064 RESID 45 (Q): HA 4.644 4.644 4.662 -0.018 RESID 45 (Q): CB 26.433 26.433 33.895 -7.462 RESID 45 (Q): H 9.892 9.892 9.090 0.802 RESID 46 (Q): N 120.933 120.933 120.427 0.506 RESID 46 (Q): HA 5.026 5.026 4.824 0.202 RESID 46 (Q): CB 25.665 25.665 29.683 -4.018 RESID 46 (Q): H 8.849 8.849 8.534 0.315 RESID 47 (P): HA 4.520 4.520 4.531 -0.011 RESID 47 (P): CA 60.407 60.407 62.227 -1.820 RESID 47 (P): CB 29.749 29.749 32.898 -3.150 RESID 48 (K): N 124.003 124.003 120.965 3.038 RESID 48 (K): HA 4.053 4.053 3.892 0.161 RESID 48 (K): CA 56.584 56.584 60.254 -3.670 RESID 48 (K): CB 30.564 30.564 32.252 -1.688 RESID 48 (K): H 8.931 8.931 8.612 0.319 RESID 49 (S): N 113.527 113.527 114.208 -0.681 RESID 49 (S): HA 3.995 3.995 3.959 0.036 RESID 49 (S): CA 55.458 55.458 62.209 -6.751 RESID 49 (S): CB 61.270 61.270 62.010 -0.740 RESID 49 (S): H 8.702 8.702 8.133 0.569 RESID 50 (H): N 119.669 119.669 119.813 -0.144 RESID 50 (H): HA 4.327 4.327 4.227 0.100 RESID 50 (H): CB 26.455 26.455 29.865 -3.410 RESID 50 (H): H 7.664 7.664 8.354 -0.690 RESID 51 (K): N 120.030 120.030 119.127 0.903 RESID 51 (K): HA 4.093 4.093 4.086 0.007 RESID 51 (K): CA 56.752 56.752 58.857 -2.105 RESID 51 (K): CB 30.381 30.381 32.227 -1.846 RESID 51 (K): H 7.825 7.825 8.205 -0.380 RESID 52 (I): N 118.914 118.914 119.900 -0.986 RESID 52 (I): HA 3.721 3.721 3.718 0.003 RESID 52 (I): CA 61.825 61.825 63.886 -2.061 RESID 52 (I): CB 35.006 35.006 36.550 -1.544 RESID 52 (I): H 8.223 8.223 8.023 0.200 RESID 53 (A): N 120.985 120.985 121.939 -0.954 RESID 53 (A): HA 3.956 3.956 3.899 0.057 RESID 53 (A): CA 53.143 53.143 55.662 -2.519 RESID 53 (A): CB 16.746 16.746 17.911 -1.165 RESID 53 (A): H 8.066 8.066 8.659 -0.593 RESID 54 (E): N 115.137 115.137 118.261 -3.124 RESID 54 (E): HA 3.933 3.933 3.918 0.015 RESID 54 (E): CB 26.848 26.848 29.425 -2.577 RESID 54 (E): H 8.160 8.160 8.017 0.143 RESID 55 (K): N 118.610 118.610 119.801 -1.191 RESID 55 (K): HA 4.156 4.156 4.034 0.122 RESID 55 (K): CA 56.427 56.427 59.729 -3.302 RESID 55 (K): H 7.732 7.732 8.017 -0.285 RESID 56 (I): N 119.173 119.173 120.692 -1.519 RESID 56 (I): HA 3.627 3.627 3.735 -0.108 RESID 56 (I): CA 62.898 62.898 64.525 -1.627 RESID 56 (I): CB 35.143 35.143 36.908 -1.765 RESID 56 (I): H 8.022 8.022 8.146 -0.124 RESID 57 (I): N 120.239 120.239 120.270 -0.031 RESID 57 (I): HA 3.588 3.588 3.612 -0.024 RESID 57 (I): CA 62.898 62.898 64.242 -1.344 RESID 57 (I): CB 35.037 35.037 36.014 -0.978 RESID 57 (I): H 8.370 8.370 8.345 0.025 RESID 58 (D): N 118.234 118.234 120.801 -2.567 RESID 58 (D): HA 4.412 4.412 4.378 0.034 RESID 58 (D): CA 54.174 54.174 57.640 -3.466 RESID 58 (D): CB 36.195 36.195 40.236 -4.041 RESID 58 (D): H 8.458 8.458 8.342 0.116 RESID 59 (K): N 119.380 119.380 119.984 -0.604 RESID 59 (K): HA 4.250 4.250 4.021 0.229 RESID 59 (K): CA 54.931 54.931 59.244 -4.313 RESID 59 (K): CB 30.061 30.061 32.633 -2.572 RESID 59 (K): H 7.928 7.928 8.014 -0.086 RESID 60 (A): N 123.604 123.604 122.522 1.082 RESID 60 (A): HA 3.985 3.985 4.146 -0.161 RESID 60 (A): CA 52.813 52.813 54.754 -1.941 RESID 60 (A): CB 15.797 15.797 18.502 -2.705 RESID 60 (A): H 8.699 8.699 8.265 0.434 RESID 61 (K): N 115.317 115.317 118.471 -3.154 RESID 61 (K): HA 4.018 4.018 4.071 -0.053 RESID 61 (K): CA 56.785 56.785 58.664 -1.879 RESID 61 (K): CB 30.507 30.507 32.931 -2.424 RESID 61 (K): H 8.361 8.361 8.155 0.206 RESID 62 (T): N 107.298 107.298 111.076 -3.778 RESID 62 (T): HA 4.368 4.368 4.105 0.263 RESID 62 (T): CA 60.427 60.427 64.304 -3.877 RESID 62 (T): CB 67.179 67.179 66.838 0.341 RESID 62 (T): H 7.510 7.510 8.588 -1.078 RESID 63 (T): N 115.701 115.701 114.850 0.851 RESID 63 (T): HA 4.328 4.328 4.258 0.070 RESID 63 (T): CA 61.695 61.695 63.197 -1.502 RESID 63 (T): CB 67.641 67.641 69.358 -1.717 RESID 63 (T): H 7.651 7.651 7.960 -0.309 N HA C CA CB H RESID 3 (A): 0.849 -0.050 ----- -2.464 -0.095 -0.115 RESID 4 (C): 0.662 0.171 ----- -5.383 10.960 0.681 RESID 5 (T): 3.615 -0.371 ----- -2.119 -1.598 0.581 RESID 6 (P): ----- -0.228 ----- -2.757 -1.946 ----- RESID 7 (L): -0.605 -0.651 ----- -1.381 -2.989 -0.207 RESID 8 (L): -2.201 -0.077 ----- -0.883 -2.890 0.752 RESID 9 (H): 0.716 -0.032 ----- -1.988 -6.830 0.136 RESID 10 (D): -1.305 0.284 ----- -2.644 -0.589 -0.208 RESID 11 (C): 3.621 0.250 ----- -4.196 15.112 -0.414 RESID 12 (S): -1.264 -0.352 ----- ----- -2.990 0.391 RESID 13 (H): 2.018 -0.014 ----- ----- -4.354 0.085 RESID 14 (D): -2.492 -0.213 ----- -2.789 -5.155 -0.676 RESID 15 (R): 3.089 0.387 ----- -5.280 -0.435 0.575 RESID 16 (H): -0.926 0.241 ----- -2.596 -3.933 0.118 RESID 17 (S): -1.591 -0.105 ----- -2.639 -1.458 -0.819 RESID 18 (C): 1.454 0.641 ----- -5.632 9.600 0.736 RESID 19 (C): -6.775 0.127 ----- -6.830 11.762 0.508 RESID 20 (R): -4.472 0.122 ----- -3.386 -1.791 -0.248 RESID 21 (G): 1.803 ----- ----- -2.050 ----- 0.195 RESID 22 (D): 1.762 -0.341 ----- -2.820 -4.924 -0.148 RESID 23 (M): -0.589 -0.089 ----- -3.160 -5.326 0.498 RESID 24 (F): -1.149 0.108 ----- 2.451 -3.197 0.420 RESID 25 (K): 2.900 0.017 ----- -1.222 -2.131 1.023 RESID 26 (Y): -0.313 0.560 ----- -4.354 -3.953 0.404 RESID 27 (V): -4.041 -0.040 ----- -2.274 -3.293 0.270 RESID 28 (C): -2.083 0.127 ----- -5.752 10.636 -0.103 RESID 29 (D): 2.297 0.086 ----- -3.147 -4.620 0.036 RESID 30 (C): 0.582 1.207 ----- -6.385 15.087 -0.220 RESID 31 (F): -0.353 0.255 ----- ----- -5.067 0.423 RESID 32 (Y): 3.286 -0.304 ----- -1.846 -4.311 0.067 RESID 33 (P): ----- 0.114 ----- -2.789 -0.568 ----- RESID 34 (E): 0.952 0.385 ----- -3.840 -2.859 -0.173 RESID 35 (G): 6.384 ----- ----- -2.436 ----- 0.452 RESID 36 (E): -0.013 0.167 ----- -2.863 -3.249 -0.153 RESID 37 (D): -0.095 -0.178 ----- -3.684 -4.443 0.193 RESID 38 (K): 0.560 -0.185 ----- -3.623 -4.772 -0.323 RESID 39 (T): -0.028 -0.337 ----- -2.126 -3.756 -0.358 RESID 40 (E): -0.702 -1.035 ----- -2.100 -3.457 -0.271 RESID 41 (V): -2.003 -0.156 ----- -3.101 -1.621 -0.338 RESID 42 (C): -4.024 0.256 ----- -5.473 15.165 -0.236 RESID 43 (S): 2.017 0.028 ----- -2.737 -1.558 -0.108 RESID 44 (C): -2.585 0.609 ----- -7.110 10.277 -0.890 RESID 45 (Q): 0.064 -0.018 ----- ----- -7.462 0.802 RESID 46 (Q): 0.506 0.202 ----- ----- -4.018 0.315 RESID 47 (P): ----- -0.011 ----- -1.820 -3.150 ----- RESID 48 (K): 3.038 0.161 ----- -3.670 -1.688 0.319 RESID 49 (S): -0.681 0.036 ----- -6.751 -0.740 0.569 RESID 50 (H): -0.144 0.100 ----- ----- -3.410 -0.690 RESID 51 (K): 0.903 0.007 ----- -2.105 -1.846 -0.380 RESID 52 (I): -0.986 0.003 ----- -2.061 -1.544 0.200 RESID 53 (A): -0.954 0.057 ----- -2.519 -1.165 -0.593 RESID 54 (E): -3.124 0.015 ----- ----- -2.577 0.143 RESID 55 (K): -1.191 0.122 ----- -3.302 ----- -0.285 RESID 56 (I): -1.519 -0.108 ----- -1.627 -1.765 -0.124 RESID 57 (I): -0.031 -0.024 ----- -1.344 -0.978 0.025 RESID 58 (D): -2.567 0.034 ----- -3.466 -4.041 0.116 RESID 59 (K): -0.604 0.229 ----- -4.313 -2.572 -0.086 RESID 60 (A): 1.082 -0.161 ----- -1.941 -2.705 0.434 RESID 61 (K): -3.154 -0.053 ----- -1.879 -2.424 0.206 RESID 62 (T): -3.778 0.263 ----- -3.877 0.341 -1.078 RESID 63 (T): 0.851 0.070 ----- -1.502 -1.717 -0.309 DATA CS_STAT_INFO N RMS: 2.313 ppm Count: 59 Average Difference: 0.204 +/- 2.324 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 64 Average Difference: -0.040 +/- 0.313 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: 3.521 ppm Count: 55 Average Difference: 3.090 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 5.542 ppm Count: 59 Average Difference: 0.800 +/- 5.531 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 59 Average Difference: -0.040 +/- 0.445 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 121.398 -0.287 RESID 2 (K): HA 4.325 4.325 4.576 -0.251 RESID 2 (K): CA 53.663 53.663 55.963 -2.300 RESID 2 (K): CB 30.415 30.415 33.353 -2.938 RESID 2 (K): H 8.492 8.492 8.227 0.265 RESID 3 (A): N 126.440 126.440 125.405 1.035 RESID 3 (A): HA 4.425 4.425 4.314 0.111 RESID 3 (A): CA 49.447 49.447 52.112 -2.665 RESID 3 (A): CB 16.905 16.905 19.564 -2.659 RESID 3 (A): H 8.357 8.357 8.505 -0.148 RESID 4 (C): N 116.834 116.834 119.158 -2.324 RESID 4 (C): HA 4.903 4.903 4.663 0.240 RESID 4 (C): CA 51.793 51.793 56.394 -4.601 RESID 4 (C): CB 41.294 41.294 30.250 11.044 RESID 4 (C): H 8.145 8.145 8.224 -0.079 RESID 5 (T): N 121.220 121.220 117.806 3.414 RESID 5 (T): HA 4.481 4.481 4.733 -0.252 RESID 5 (T): CA 58.256 58.256 60.166 -1.910 RESID 5 (T): CB 67.043 67.043 68.079 -1.036 RESID 5 (T): H 9.070 9.070 8.629 0.441 RESID 6 (P): HA 4.252 4.252 4.372 -0.120 RESID 6 (P): CA 59.239 59.239 62.190 -2.951 RESID 6 (P): CB 30.529 30.529 32.413 -1.884 RESID 7 (L): N 119.270 119.270 119.666 -0.396 RESID 7 (L): HA 3.256 3.256 4.015 -0.759 RESID 7 (L): CA 54.060 54.060 55.392 -1.332 RESID 7 (L): CB 39.206 39.206 42.396 -3.190 RESID 7 (L): H 7.797 7.797 7.899 -0.102 RESID 8 (L): N 119.586 119.586 121.913 -2.327 RESID 8 (L): HA 3.822 3.822 3.899 -0.077 RESID 8 (L): CA 54.923 54.923 55.700 -0.777 RESID 8 (L): CB 36.602 36.602 39.593 -2.991 RESID 8 (L): H 9.465 9.465 8.841 0.624 RESID 9 (H): N 117.507 117.507 116.575 0.932 RESID 9 (H): HA 4.746 4.746 4.800 -0.054 RESID 9 (H): CA 52.427 52.427 54.501 -2.074 RESID 9 (H): CB 27.108 27.108 34.017 -6.909 RESID 9 (H): H 8.159 8.159 8.040 0.119 RESID 10 (D): N 119.492 119.492 120.141 -0.649 RESID 10 (D): HA 4.883 4.883 4.720 0.163 RESID 10 (D): CA 52.338 52.338 54.694 -2.356 RESID 10 (D): CB 39.470 39.470 40.813 -1.343 RESID 10 (D): H 8.341 8.341 8.602 -0.261 RESID 11 (C): N 121.767 121.767 117.941 3.826 RESID 11 (C): HA 5.129 5.129 5.070 0.059 RESID 11 (C): CA 52.756 52.756 57.058 -4.302 RESID 11 (C): CB 42.236 42.236 28.477 13.759 RESID 11 (C): H 8.017 8.017 8.300 -0.283 RESID 12 (S): N 118.618 118.618 119.887 -1.269 RESID 12 (S): HA 3.759 3.759 4.075 -0.316 RESID 12 (S): CB 59.972 59.972 62.811 -2.839 RESID 12 (S): H 8.844 8.844 8.442 0.402 RESID 13 (H): N 117.166 117.166 115.652 1.514 RESID 13 (H): HA 4.622 4.622 4.576 0.046 RESID 13 (H): CB 25.453 25.453 29.984 -4.531 RESID 13 (H): H 8.547 8.547 8.431 0.116 RESID 14 (D): N 117.382 117.382 119.816 -2.434 RESID 14 (D): HA 4.691 4.691 4.889 -0.198 RESID 14 (D): CA 51.192 51.192 54.212 -3.020 RESID 14 (D): CB 36.424 36.424 42.613 -6.189 RESID 14 (D): H 7.224 7.224 7.795 -0.571 RESID 15 (R): N 124.498 124.498 122.020 2.478 RESID 15 (R): HA 4.717 4.717 4.237 0.480 RESID 15 (R): CA 53.533 53.533 57.929 -4.396 RESID 15 (R): CB 30.392 30.392 30.538 -0.146 RESID 15 (R): H 9.004 9.004 8.558 0.446 RESID 16 (H): N 116.269 116.269 115.145 1.124 RESID 16 (H): HA 5.068 5.068 4.758 0.310 RESID 16 (H): CA 52.475 52.475 56.621 -4.146 RESID 16 (H): CB 25.676 25.676 28.757 -3.081 RESID 16 (H): H 8.528 8.528 8.479 0.049 RESID 17 (S): N 112.719 112.719 114.412 -1.693 RESID 17 (S): HA 4.493 4.493 4.516 -0.023 RESID 17 (S): CA 56.591 56.591 58.987 -2.396 RESID 17 (S): CB 62.736 62.736 64.076 -1.340 RESID 17 (S): H 7.503 7.503 7.937 -0.434 RESID 18 (C): N 122.070 122.070 122.034 0.036 RESID 18 (C): HA 5.074 5.074 4.493 0.581 RESID 18 (C): CA 54.574 54.574 60.456 -5.883 RESID 18 (C): CB 36.825 36.825 26.975 9.850 RESID 18 (C): H 8.651 8.651 7.646 1.005 RESID 19 (C): N 118.243 118.243 122.365 -4.122 RESID 19 (C): HA 4.520 4.520 4.523 -0.003 RESID 19 (C): CA 52.548 52.548 58.944 -6.396 RESID 19 (C): CB 39.390 39.390 27.907 11.483 RESID 19 (C): H 8.936 8.936 8.329 0.607 RESID 20 (R): N 116.858 116.858 123.423 -6.565 RESID 20 (R): HA 4.099 4.099 4.026 0.073 RESID 20 (R): CA 53.005 53.005 56.621 -3.616 RESID 20 (R): CB 29.629 29.629 30.879 -1.250 RESID 20 (R): H 8.136 8.136 8.425 -0.289 RESID 21 (G): N 110.611 110.611 106.522 4.089 RESID 21 (G): CA 41.796 41.796 43.760 -1.964 RESID 21 (G): H 7.569 7.569 8.085 -0.516 RESID 22 (D): N 121.161 121.161 119.705 1.456 RESID 22 (D): HA 4.335 4.335 4.555 -0.220 RESID 22 (D): CA 53.663 53.663 56.943 -3.280 RESID 22 (D): CB 36.384 36.384 40.976 -4.592 RESID 22 (D): H 8.674 8.674 8.664 0.010 RESID 23 (M): N 114.811 114.811 115.519 -0.708 RESID 23 (M): HA 4.218 4.218 4.308 -0.090 RESID 23 (M): CA 53.190 53.190 55.640 -2.450 RESID 23 (M): CB 30.586 30.586 34.694 -4.108 RESID 23 (M): H 8.333 8.333 7.962 0.371 RESID 24 (F): N 116.019 116.019 118.317 -2.298 RESID 24 (F): HA 4.827 4.827 4.717 0.110 RESID 24 (F): CA 58.541 58.541 56.491 2.050 RESID 24 (F): CB 38.796 38.796 41.347 -2.551 RESID 24 (F): H 7.821 7.821 7.745 0.076 RESID 25 (K): N 123.768 123.768 123.260 0.508 RESID 25 (K): HA 4.046 4.046 3.882 0.164 RESID 25 (K): CA 54.638 54.638 56.843 -2.205 RESID 25 (K): CB 31.077 31.077 32.940 -1.863 RESID 25 (K): H 9.119 9.119 8.446 0.673 RESID 26 (Y): N 123.059 123.059 118.254 4.805 RESID 26 (Y): HA 4.999 4.999 4.392 0.607 RESID 26 (Y): CA 53.820 53.820 58.667 -4.847 RESID 26 (Y): CB 34.741 34.741 39.038 -4.297 RESID 26 (Y): H 7.884 7.884 7.530 0.354 RESID 27 (V): N 116.468 116.468 117.914 -1.446 RESID 27 (V): HA 4.371 4.371 4.489 -0.118 RESID 27 (V): CA 57.515 57.515 59.696 -2.181 RESID 27 (V): CB 31.945 31.945 35.886 -3.942 RESID 27 (V): H 9.012 9.012 8.892 0.120 RESID 28 (C): N 124.932 124.932 126.986 -2.054 RESID 28 (C): HA 4.754 4.754 4.838 -0.084 RESID 28 (C): CA 52.200 52.200 57.685 -5.485 RESID 28 (C): CB 37.787 37.787 27.230 10.556 RESID 28 (C): H 8.874 8.874 8.786 0.088 RESID 29 (D): N 131.592 131.592 129.422 2.170 RESID 29 (D): HA 4.945 4.945 4.738 0.207 RESID 29 (D): CA 50.056 50.056 53.480 -3.424 RESID 29 (D): CB 38.469 38.469 42.530 -4.061 RESID 29 (D): H 8.603 8.603 8.578 0.025 RESID 30 (C): N 122.694 122.694 121.354 1.340 RESID 30 (C): HA 5.803 5.803 4.631 1.172 RESID 30 (C): CA 52.389 52.389 58.282 -5.893 RESID 30 (C): CB 43.933 43.933 29.583 14.350 RESID 30 (C): H 8.480 8.480 8.529 -0.049 RESID 31 (F): N 121.135 121.135 119.774 1.361 RESID 31 (F): HA 4.787 4.787 4.467 0.320 RESID 31 (F): CB 38.328 38.328 43.066 -4.738 RESID 31 (F): H 9.062 9.062 8.498 0.564 RESID 32 (Y): N 120.021 120.021 119.492 0.529 RESID 32 (Y): HA 4.990 4.990 4.971 0.019 RESID 32 (Y): CA 52.739 52.739 54.685 -1.946 RESID 32 (Y): CB 35.482 35.482 37.909 -2.427 RESID 32 (Y): H 8.614 8.614 8.679 -0.065 RESID 33 (P): HA 4.500 4.500 4.319 0.181 RESID 33 (P): CA 60.489 60.489 63.156 -2.667 RESID 33 (P): CB 29.653 29.653 30.388 -0.735 RESID 34 (E): N 119.222 119.222 119.278 -0.056 RESID 34 (E): HA 4.345 4.345 3.976 0.369 RESID 34 (E): CA 53.697 53.697 57.446 -3.749 RESID 34 (E): CB 26.059 26.059 29.041 -2.982 RESID 34 (E): H 8.516 8.516 8.663 -0.147 RESID 35 (G): N 109.836 109.836 105.450 4.386 RESID 35 (G): CA 42.419 42.419 45.236 -2.817 RESID 35 (G): H 8.209 8.209 7.547 0.662 RESID 36 (E): N 119.666 119.666 122.090 -2.424 RESID 36 (E): HA 4.225 4.225 4.155 0.070 RESID 36 (E): CA 53.566 53.566 58.475 -4.909 RESID 36 (E): CB 26.170 26.170 29.801 -3.631 RESID 36 (E): H 8.190 8.190 8.603 -0.413 RESID 37 (D): N 117.788 117.788 116.835 0.953 RESID 37 (D): HA 4.530 4.530 4.652 -0.122 RESID 37 (D): CA 50.834 50.834 54.592 -3.757 RESID 37 (D): CB 36.123 36.123 40.803 -4.680 RESID 37 (D): H 8.305 8.305 8.241 0.064 RESID 38 (K): N 119.545 119.545 118.280 1.265 RESID 38 (K): HA 4.466 4.466 4.489 -0.023 RESID 38 (K): CA 53.348 53.348 57.012 -3.664 RESID 38 (K): CB 30.614 30.614 34.353 -3.739 RESID 38 (K): H 7.950 7.950 7.904 0.046 RESID 39 (T): N 115.195 115.195 114.978 0.217 RESID 39 (T): HA 4.323 4.323 4.489 -0.166 RESID 39 (T): CA 59.508 59.508 62.192 -2.684 RESID 39 (T): CB 67.653 67.653 70.783 -3.130 RESID 39 (T): H 7.888 7.888 7.699 0.189 RESID 40 (E): N 124.664 124.664 126.311 -1.647 RESID 40 (E): HA 3.966 3.966 4.651 -0.685 RESID 40 (E): CA 53.029 53.029 55.730 -2.701 RESID 40 (E): CB 26.467 26.467 30.768 -4.301 RESID 40 (E): H 8.345 8.345 8.380 -0.035 RESID 41 (V): N 124.551 124.551 125.381 -0.830 RESID 41 (V): HA 4.101 4.101 4.223 -0.122 RESID 41 (V): CA 58.395 58.395 60.997 -2.602 RESID 41 (V): CB 30.895 30.895 31.192 -0.297 RESID 41 (V): H 8.377 8.377 8.536 -0.159 RESID 42 (C): N 122.732 122.732 127.066 -4.334 RESID 42 (C): HA 5.755 5.755 5.509 0.246 RESID 42 (C): CA 51.844 51.844 57.289 -5.445 RESID 42 (C): CB 46.480 46.480 31.344 15.136 RESID 42 (C): H 8.712 8.712 8.179 0.533 RESID 43 (S): N 117.527 117.527 115.594 1.933 RESID 43 (S): HA 5.220 5.220 5.236 -0.016 RESID 43 (S): CA 54.110 54.110 56.849 -2.739 RESID 43 (S): CB 64.091 64.091 66.087 -1.996 RESID 43 (S): H 8.828 8.828 9.054 -0.226 RESID 44 (C): N 120.721 120.721 123.128 -2.407 RESID 44 (C): HA 5.213 5.213 4.646 0.567 RESID 44 (C): CA 53.028 53.028 60.003 -6.975 RESID 44 (C): CB 36.825 36.825 26.011 10.814 RESID 44 (C): H 7.936 7.936 8.722 -0.786 RESID 45 (Q): N 124.614 124.614 125.492 -0.878 RESID 45 (Q): HA 4.644 4.644 4.666 -0.022 RESID 45 (Q): CB 26.433 26.433 33.692 -7.259 RESID 45 (Q): H 9.892 9.892 9.238 0.654 RESID 46 (Q): N 120.933 120.933 121.000 -0.067 RESID 46 (Q): HA 5.026 5.026 4.724 0.302 RESID 46 (Q): CB 25.665 25.665 29.729 -4.064 RESID 46 (Q): H 8.849 8.849 8.587 0.262 RESID 47 (P): HA 4.520 4.520 4.608 -0.088 RESID 47 (P): CA 60.407 60.407 62.564 -2.157 RESID 47 (P): CB 29.749 29.749 33.054 -3.305 RESID 48 (K): N 124.003 124.003 122.510 1.493 RESID 48 (K): HA 4.053 4.053 3.955 0.098 RESID 48 (K): CA 56.584 56.584 59.622 -3.038 RESID 48 (K): CB 30.564 30.564 32.260 -1.696 RESID 48 (K): H 8.931 8.931 8.774 0.157 RESID 49 (S): N 113.527 113.527 113.741 -0.214 RESID 49 (S): HA 3.995 3.995 4.068 -0.073 RESID 49 (S): CA 55.458 55.458 61.358 -5.900 RESID 49 (S): CB 61.270 61.270 62.410 -1.140 RESID 49 (S): H 8.702 8.702 8.189 0.513 RESID 50 (H): N 119.669 119.669 122.822 -3.153 RESID 50 (H): HA 4.327 4.327 4.531 -0.204 RESID 50 (H): CB 26.455 26.455 29.635 -3.180 RESID 50 (H): H 7.664 7.664 8.159 -0.495 RESID 51 (K): N 120.030 120.030 119.825 0.205 RESID 51 (K): HA 4.093 4.093 3.563 0.530 RESID 51 (K): CA 56.752 56.752 59.491 -2.739 RESID 51 (K): CB 30.381 30.381 32.342 -1.960 RESID 51 (K): H 7.825 7.825 8.048 -0.223 RESID 52 (I): N 118.914 118.914 118.733 0.181 RESID 52 (I): HA 3.721 3.721 3.731 -0.010 RESID 52 (I): CA 61.825 61.825 63.265 -1.440 RESID 52 (I): CB 35.006 35.006 36.414 -1.408 RESID 52 (I): H 8.223 8.223 7.688 0.535 RESID 53 (A): N 120.985 120.985 122.931 -1.946 RESID 53 (A): HA 3.956 3.956 4.005 -0.049 RESID 53 (A): CA 53.143 53.143 55.699 -2.556 RESID 53 (A): CB 16.746 16.746 18.110 -1.364 RESID 53 (A): H 8.066 8.066 8.115 -0.049 RESID 54 (E): N 115.137 115.137 118.757 -3.620 RESID 54 (E): HA 3.933 3.933 4.050 -0.117 RESID 54 (E): CB 26.848 26.848 28.834 -1.986 RESID 54 (E): H 8.160 8.160 8.195 -0.035 RESID 55 (K): N 118.610 118.610 120.213 -1.603 RESID 55 (K): HA 4.156 4.156 4.078 0.078 RESID 55 (K): CA 56.427 56.427 59.373 -2.946 RESID 55 (K): H 7.732 7.732 7.821 -0.089 RESID 56 (I): N 119.173 119.173 120.918 -1.745 RESID 56 (I): HA 3.627 3.627 3.655 -0.028 RESID 56 (I): CA 62.898 62.898 65.454 -2.556 RESID 56 (I): CB 35.143 35.143 37.910 -2.767 RESID 56 (I): H 8.022 8.022 7.984 0.038 RESID 57 (I): N 120.239 120.239 119.720 0.519 RESID 57 (I): HA 3.588 3.588 3.598 -0.010 RESID 57 (I): CA 62.898 62.898 64.430 -1.532 RESID 57 (I): CB 35.037 35.037 36.141 -1.104 RESID 57 (I): H 8.370 8.370 8.185 0.185 RESID 58 (D): N 118.234 118.234 120.890 -2.656 RESID 58 (D): HA 4.412 4.412 4.348 0.064 RESID 58 (D): CA 54.174 54.174 57.635 -3.461 RESID 58 (D): CB 36.195 36.195 40.172 -3.977 RESID 58 (D): H 8.458 8.458 8.178 0.280 RESID 59 (K): N 119.380 119.380 119.830 -0.450 RESID 59 (K): HA 4.250 4.250 3.997 0.253 RESID 59 (K): CA 54.931 54.931 58.998 -4.067 RESID 59 (K): CB 30.061 30.061 32.510 -2.449 RESID 59 (K): H 7.928 7.928 8.108 -0.180 RESID 60 (A): N 123.604 123.604 121.811 1.793 RESID 60 (A): HA 3.985 3.985 4.106 -0.121 RESID 60 (A): CA 52.813 52.813 55.249 -2.436 RESID 60 (A): CB 15.797 15.797 18.569 -2.772 RESID 60 (A): H 8.699 8.699 8.163 0.536 RESID 61 (K): N 115.317 115.317 118.668 -3.351 RESID 61 (K): HA 4.018 4.018 4.047 -0.029 RESID 61 (K): CA 56.785 56.785 58.804 -2.019 RESID 61 (K): CB 30.507 30.507 32.156 -1.649 RESID 61 (K): H 8.361 8.361 8.416 -0.055 RESID 62 (T): N 107.298 107.298 114.206 -6.908 RESID 62 (T): HA 4.368 4.368 4.227 0.141 RESID 62 (T): CA 60.427 60.427 64.723 -4.296 RESID 62 (T): CB 67.179 67.179 69.127 -1.948 RESID 62 (T): H 7.510 7.510 8.267 -0.757 RESID 63 (T): N 115.701 115.701 115.898 -0.197 RESID 63 (T): HA 4.328 4.328 4.291 0.037 RESID 63 (T): CA 61.695 61.695 63.757 -2.062 RESID 63 (T): CB 67.641 67.641 69.465 -1.824 RESID 63 (T): H 7.651 7.651 7.714 -0.063 N HA C CA CB H RESID 3 (A): 1.035 0.111 ----- -2.665 -2.659 -0.148 RESID 4 (C): -2.324 0.240 ----- -4.601 11.044 -0.079 RESID 5 (T): 3.414 -0.252 ----- -1.910 -1.036 0.441 RESID 6 (P): ----- -0.120 ----- -2.951 -1.884 ----- RESID 7 (L): -0.396 -0.759 ----- -1.332 -3.190 -0.102 RESID 8 (L): -2.327 -0.077 ----- -0.777 -2.991 0.624 RESID 9 (H): 0.932 -0.054 ----- -2.074 -6.909 0.119 RESID 10 (D): -0.649 0.163 ----- -2.356 -1.343 -0.261 RESID 11 (C): 3.826 0.059 ----- -4.302 13.759 -0.283 RESID 12 (S): -1.269 -0.316 ----- ----- -2.839 0.402 RESID 13 (H): 1.514 0.046 ----- ----- -4.531 0.116 RESID 14 (D): -2.434 -0.198 ----- -3.020 -6.189 -0.571 RESID 15 (R): 2.478 0.480 ----- -4.396 -0.146 0.446 RESID 16 (H): 1.124 0.310 ----- -4.146 -3.081 0.049 RESID 17 (S): -1.693 -0.023 ----- -2.396 -1.340 -0.434 RESID 18 (C): 0.036 0.581 ----- -5.883 9.850 1.005 RESID 19 (C): -4.122 -0.003 ----- -6.396 11.483 0.607 RESID 20 (R): -6.565 0.073 ----- -3.616 -1.250 -0.289 RESID 21 (G): 4.089 ----- ----- -1.964 ----- -0.516 RESID 22 (D): 1.456 -0.220 ----- -3.280 -4.592 0.010 RESID 23 (M): -0.708 -0.090 ----- -2.450 -4.108 0.371 RESID 24 (F): -2.298 0.110 ----- 2.050 -2.551 0.076 RESID 25 (K): 0.508 0.164 ----- -2.205 -1.863 0.673 RESID 26 (Y): 4.805 0.607 ----- -4.847 -4.297 0.354 RESID 27 (V): -1.446 -0.118 ----- -2.181 -3.942 0.120 RESID 28 (C): -2.054 -0.084 ----- -5.485 10.556 0.088 RESID 29 (D): 2.170 0.207 ----- -3.424 -4.061 0.025 RESID 30 (C): 1.340 1.172 ----- -5.893 14.350 -0.049 RESID 31 (F): 1.361 0.320 ----- ----- -4.738 0.564 RESID 32 (Y): 0.529 0.019 ----- -1.946 -2.427 -0.065 RESID 33 (P): ----- 0.181 ----- -2.667 -0.735 ----- RESID 34 (E): -0.056 0.369 ----- -3.749 -2.982 -0.147 RESID 35 (G): 4.386 ----- ----- -2.817 ----- 0.662 RESID 36 (E): -2.424 0.070 ----- -4.909 -3.631 -0.413 RESID 37 (D): 0.953 -0.122 ----- -3.757 -4.680 0.064 RESID 38 (K): 1.265 -0.023 ----- -3.664 -3.739 0.046 RESID 39 (T): 0.217 -0.166 ----- -2.684 -3.130 0.189 RESID 40 (E): -1.647 -0.685 ----- -2.701 -4.301 -0.035 RESID 41 (V): -0.830 -0.122 ----- -2.602 -0.297 -0.159 RESID 42 (C): -4.334 0.246 ----- -5.445 15.136 0.533 RESID 43 (S): 1.933 -0.016 ----- -2.739 -1.996 -0.226 RESID 44 (C): -2.407 0.567 ----- -6.975 10.814 -0.786 RESID 45 (Q): -0.878 -0.022 ----- ----- -7.259 0.654 RESID 46 (Q): -0.067 0.302 ----- ----- -4.064 0.262 RESID 47 (P): ----- -0.088 ----- -2.157 -3.305 ----- RESID 48 (K): 1.493 0.098 ----- -3.038 -1.696 0.157 RESID 49 (S): -0.214 -0.073 ----- -5.900 -1.140 0.513 RESID 50 (H): -3.153 -0.204 ----- ----- -3.180 -0.495 RESID 51 (K): 0.205 0.530 ----- -2.739 -1.960 -0.223 RESID 52 (I): 0.181 -0.010 ----- -1.440 -1.408 0.535 RESID 53 (A): -1.946 -0.049 ----- -2.556 -1.364 -0.049 RESID 54 (E): -3.620 -0.117 ----- ----- -1.986 -0.035 RESID 55 (K): -1.603 0.078 ----- -2.946 ----- -0.089 RESID 56 (I): -1.745 -0.028 ----- -2.556 -2.767 0.038 RESID 57 (I): 0.519 -0.010 ----- -1.532 -1.104 0.185 RESID 58 (D): -2.656 0.064 ----- -3.461 -3.977 0.280 RESID 59 (K): -0.450 0.253 ----- -4.067 -2.449 -0.180 RESID 60 (A): 1.793 -0.121 ----- -2.436 -2.772 0.536 RESID 61 (K): -3.351 -0.029 ----- -2.019 -1.649 -0.055 RESID 62 (T): -6.908 0.141 ----- -4.296 -1.948 -0.757 RESID 63 (T): -0.197 0.037 ----- -2.062 -1.824 -0.063 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 59 Average Difference: 0.398 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 64 Average Difference: -0.047 +/- 0.293 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: 3.532 ppm Count: 55 Average Difference: 3.176 +/- 1.561 ppm DATA CS_STAT_INFO CB RMS: 5.437 ppm Count: 59 Average Difference: 0.835 +/- 5.419 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 59 Average Difference: -0.076 +/- 0.377 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.111 121.111 121.250 -0.139 RESID 2 (K): HA 4.325 4.325 4.318 0.007 RESID 2 (K): CA 53.663 53.663 56.668 -3.005 RESID 2 (K): CB 30.415 30.415 32.893 -2.478 RESID 2 (K): H 8.492 8.492 8.662 -0.170 RESID 3 (A): N 126.440 126.440 123.975 2.465 RESID 3 (A): HA 4.425 4.425 4.137 0.288 RESID 3 (A): CA 49.447 49.447 52.155 -2.708 RESID 3 (A): CB 16.905 16.905 17.113 -0.208 RESID 3 (A): H 8.357 8.357 8.148 0.209 RESID 4 (C): N 116.834 116.834 116.050 0.784 RESID 4 (C): HA 4.903 4.903 4.503 0.400 RESID 4 (C): CA 51.793 51.793 58.439 -6.646 RESID 4 (C): CB 41.294 41.294 29.046 12.248 RESID 4 (C): H 8.145 8.145 8.093 0.052 RESID 5 (T): N 121.220 121.220 120.517 0.703 RESID 5 (T): HA 4.481 4.481 4.547 -0.066 RESID 5 (T): CA 58.256 58.256 60.173 -1.917 RESID 5 (T): CB 67.043 67.043 69.110 -2.067 RESID 5 (T): H 9.070 9.070 8.582 0.488 RESID 6 (P): HA 4.252 4.252 4.471 -0.219 RESID 6 (P): CA 59.239 59.239 62.332 -3.093 RESID 6 (P): CB 30.529 30.529 32.406 -1.877 RESID 7 (L): N 119.270 119.270 119.487 -0.217 RESID 7 (L): HA 3.256 3.256 3.836 -0.580 RESID 7 (L): CA 54.060 54.060 55.904 -1.844 RESID 7 (L): CB 39.206 39.206 42.272 -3.066 RESID 7 (L): H 7.797 7.797 7.480 0.317 RESID 8 (L): N 119.586 119.586 121.992 -2.406 RESID 8 (L): HA 3.822 3.822 4.026 -0.204 RESID 8 (L): CA 54.923 54.923 55.540 -0.617 RESID 8 (L): CB 36.602 36.602 39.239 -2.637 RESID 8 (L): H 9.465 9.465 8.502 0.963 RESID 9 (H): N 117.507 117.507 116.258 1.249 RESID 9 (H): HA 4.746 4.746 4.850 -0.104 RESID 9 (H): CA 52.427 52.427 54.677 -2.250 RESID 9 (H): CB 27.108 27.108 34.052 -6.944 RESID 9 (H): H 8.159 8.159 7.754 0.405 RESID 10 (D): N 119.492 119.492 119.959 -0.467 RESID 10 (D): HA 4.883 4.883 4.718 0.165 RESID 10 (D): CA 52.338 52.338 54.258 -1.920 RESID 10 (D): CB 39.470 39.470 39.844 -0.374 RESID 10 (D): H 8.341 8.341 8.403 -0.062 RESID 11 (C): N 121.767 121.767 119.725 2.042 RESID 11 (C): HA 5.129 5.129 4.959 0.170 RESID 11 (C): CA 52.756 52.756 56.851 -4.095 RESID 11 (C): CB 42.236 42.236 28.341 13.895 RESID 11 (C): H 8.017 8.017 8.396 -0.379 RESID 12 (S): N 118.618 118.618 119.372 -0.754 RESID 12 (S): HA 3.759 3.759 4.134 -0.375 RESID 12 (S): CB 59.972 59.972 62.835 -2.863 RESID 12 (S): H 8.844 8.844 8.279 0.565 RESID 13 (H): N 117.166 117.166 115.997 1.169 RESID 13 (H): HA 4.622 4.622 4.685 -0.063 RESID 13 (H): CB 25.453 25.453 30.197 -4.744 RESID 13 (H): H 8.547 8.547 8.152 0.395 RESID 14 (D): N 117.382 117.382 118.854 -1.472 RESID 14 (D): HA 4.691 4.691 4.923 -0.232 RESID 14 (D): CA 51.192 51.192 54.353 -3.161 RESID 14 (D): CB 36.424 36.424 43.112 -6.688 RESID 14 (D): H 7.224 7.224 7.798 -0.574 RESID 15 (R): N 124.498 124.498 123.023 1.475 RESID 15 (R): HA 4.717 4.717 4.337 0.380 RESID 15 (R): CA 53.533 53.533 57.615 -4.082 RESID 15 (R): CB 30.392 30.392 30.886 -0.493 RESID 15 (R): H 9.004 9.004 8.628 0.376 RESID 16 (H): N 116.269 116.269 114.866 1.403 RESID 16 (H): HA 5.068 5.068 4.855 0.213 RESID 16 (H): CA 52.475 52.475 55.434 -2.959 RESID 16 (H): CB 25.676 25.676 30.350 -4.674 RESID 16 (H): H 8.528 8.528 8.510 0.018 RESID 17 (S): N 112.719 112.719 115.826 -3.107 RESID 17 (S): HA 4.493 4.493 4.450 0.043 RESID 17 (S): CA 56.591 56.591 59.193 -2.602 RESID 17 (S): CB 62.736 62.736 64.229 -1.493 RESID 17 (S): H 7.503 7.503 7.621 -0.118 RESID 18 (C): N 122.070 122.070 122.439 -0.369 RESID 18 (C): HA 5.074 5.074 4.497 0.577 RESID 18 (C): CA 54.574 54.574 59.849 -5.275 RESID 18 (C): CB 36.825 36.825 26.309 10.516 RESID 18 (C): H 8.651 8.651 8.299 0.352 RESID 19 (C): N 118.243 118.243 123.530 -5.287 RESID 19 (C): HA 4.520 4.520 4.468 0.052 RESID 19 (C): CA 52.548 52.548 58.481 -5.934 RESID 19 (C): CB 39.390 39.390 28.883 10.507 RESID 19 (C): H 8.936 8.936 8.391 0.545 RESID 20 (R): N 116.858 116.858 121.478 -4.620 RESID 20 (R): HA 4.099 4.099 4.006 0.093 RESID 20 (R): CA 53.005 53.005 56.677 -3.672 RESID 20 (R): CB 29.629 29.629 31.175 -1.546 RESID 20 (R): H 8.136 8.136 8.450 -0.314 RESID 21 (G): N 110.611 110.611 110.039 0.572 RESID 21 (G): CA 41.796 41.796 44.121 -2.325 RESID 21 (G): H 7.569 7.569 7.978 -0.409 RESID 22 (D): N 121.161 121.161 119.116 2.045 RESID 22 (D): HA 4.335 4.335 4.609 -0.274 RESID 22 (D): CA 53.663 53.663 56.150 -2.487 RESID 22 (D): CB 36.384 36.384 41.229 -4.845 RESID 22 (D): H 8.674 8.674 8.746 -0.072 RESID 23 (M): N 114.811 114.811 116.006 -1.195 RESID 23 (M): HA 4.218 4.218 4.302 -0.084 RESID 23 (M): CA 53.190 53.190 55.997 -2.807 RESID 23 (M): CB 30.586 30.586 34.850 -4.264 RESID 23 (M): H 8.333 8.333 8.190 0.143 RESID 24 (F): N 116.019 116.019 116.564 -0.545 RESID 24 (F): HA 4.827 4.827 4.870 -0.043 RESID 24 (F): CA 58.541 58.541 56.549 1.992 RESID 24 (F): CB 38.796 38.796 41.768 -2.972 RESID 24 (F): H 7.821 7.821 7.904 -0.083 RESID 25 (K): N 123.768 123.768 120.482 3.286 RESID 25 (K): HA 4.046 4.046 4.039 0.007 RESID 25 (K): CA 54.638 54.638 56.517 -1.879 RESID 25 (K): CB 31.077 31.077 33.395 -2.318 RESID 25 (K): H 9.119 9.119 8.214 0.905 RESID 26 (Y): N 123.059 123.059 120.863 2.196 RESID 26 (Y): HA 4.999 4.999 4.656 0.343 RESID 26 (Y): CA 53.820 53.820 57.422 -3.602 RESID 26 (Y): CB 34.741 34.741 39.612 -4.871 RESID 26 (Y): H 7.884 7.884 7.466 0.418 RESID 27 (V): N 116.468 116.468 117.662 -1.194 RESID 27 (V): HA 4.371 4.371 4.466 -0.095 RESID 27 (V): CA 57.515 57.515 59.843 -2.328 RESID 27 (V): CB 31.945 31.945 35.719 -3.774 RESID 27 (V): H 9.012 9.012 8.956 0.056 RESID 28 (C): N 124.932 124.932 126.771 -1.839 RESID 28 (C): HA 4.754 4.754 4.856 -0.102 RESID 28 (C): CA 52.200 52.200 58.458 -6.258 RESID 28 (C): CB 37.787 37.787 26.321 11.466 RESID 28 (C): H 8.874 8.874 8.993 -0.119 RESID 29 (D): N 131.592 131.592 129.101 2.491 RESID 29 (D): HA 4.945 4.945 4.901 0.044 RESID 29 (D): CA 50.056 50.056 53.114 -3.058 RESID 29 (D): CB 38.469 38.469 45.013 -6.544 RESID 29 (D): H 8.603 8.603 8.815 -0.212 RESID 30 (C): N 122.694 122.694 120.657 2.037 RESID 30 (C): HA 5.803 5.803 5.390 0.413 RESID 30 (C): CA 52.389 52.389 57.666 -5.277 RESID 30 (C): CB 43.933 43.933 29.039 14.894 RESID 30 (C): H 8.480 8.480 8.509 -0.029 RESID 31 (F): N 121.135 121.135 121.265 -0.130 RESID 31 (F): HA 4.787 4.787 4.312 0.474 RESID 31 (F): CB 38.328 38.328 42.958 -4.630 RESID 31 (F): H 9.062 9.062 8.954 0.108 RESID 32 (Y): N 120.021 120.021 118.829 1.192 RESID 32 (Y): HA 4.990 4.990 4.961 0.029 RESID 32 (Y): CA 52.739 52.739 55.360 -2.621 RESID 32 (Y): CB 35.482 35.482 38.337 -2.855 RESID 32 (Y): H 8.614 8.614 8.219 0.395 RESID 33 (P): HA 4.500 4.500 4.320 0.180 RESID 33 (P): CA 60.489 60.489 63.618 -3.129 RESID 33 (P): CB 29.653 29.653 32.193 -2.540 RESID 34 (E): N 119.222 119.222 117.057 2.165 RESID 34 (E): HA 4.345 4.345 4.237 0.108 RESID 34 (E): CA 53.697 53.697 56.443 -2.746 RESID 34 (E): CB 26.059 26.059 29.173 -3.114 RESID 34 (E): H 8.516 8.516 8.551 -0.035 RESID 35 (G): N 109.836 109.836 107.441 2.395 RESID 35 (G): CA 42.419 42.419 45.124 -2.705 RESID 35 (G): H 8.209 8.209 8.100 0.109 RESID 36 (E): N 119.666 119.666 123.255 -3.589 RESID 36 (E): HA 4.225 4.225 4.551 -0.326 RESID 36 (E): CA 53.566 53.566 55.377 -1.811 RESID 36 (E): CB 26.170 26.170 28.710 -2.540 RESID 36 (E): H 8.190 8.190 8.481 -0.291 RESID 37 (D): N 117.788 117.788 123.219 -5.431 RESID 37 (D): HA 4.530 4.530 4.710 -0.180 RESID 37 (D): CA 50.834 50.834 53.804 -2.970 RESID 37 (D): CB 36.123 36.123 39.359 -3.236 RESID 37 (D): H 8.305 8.305 8.376 -0.071 RESID 38 (K): N 119.545 119.545 120.335 -0.790 RESID 38 (K): HA 4.466 4.466 4.400 0.066 RESID 38 (K): CA 53.348 53.348 56.715 -3.367 RESID 38 (K): CB 30.614 30.614 33.835 -3.221 RESID 38 (K): H 7.950 7.950 8.370 -0.420 RESID 39 (T): N 115.195 115.195 115.839 -0.644 RESID 39 (T): HA 4.323 4.323 4.501 -0.178 RESID 39 (T): CA 59.508 59.508 61.490 -1.982 RESID 39 (T): CB 67.653 67.653 70.320 -2.667 RESID 39 (T): H 7.888 7.888 7.818 0.070 RESID 40 (E): N 124.664 124.664 125.883 -1.219 RESID 40 (E): HA 3.966 3.966 4.266 -0.300 RESID 40 (E): CA 53.029 53.029 56.837 -3.808 RESID 40 (E): CB 26.467 26.467 29.905 -3.438 RESID 40 (E): H 8.345 8.345 8.560 -0.215 RESID 41 (V): N 124.551 124.551 125.819 -1.268 RESID 41 (V): HA 4.101 4.101 4.177 -0.076 RESID 41 (V): CA 58.395 58.395 62.048 -3.653 RESID 41 (V): CB 30.895 30.895 32.669 -1.774 RESID 41 (V): H 8.377 8.377 8.456 -0.079 RESID 42 (C): N 122.732 122.732 127.890 -5.158 RESID 42 (C): HA 5.755 5.755 5.420 0.335 RESID 42 (C): CA 51.844 51.844 57.727 -5.883 RESID 42 (C): CB 46.480 46.480 28.279 18.201 RESID 42 (C): H 8.712 8.712 9.067 -0.355 RESID 43 (S): N 117.527 117.527 118.401 -0.874 RESID 43 (S): HA 5.220 5.220 5.407 -0.186 RESID 43 (S): CA 54.110 54.110 55.809 -1.699 RESID 43 (S): CB 64.091 64.091 65.806 -1.715 RESID 43 (S): H 8.828 8.828 9.305 -0.477 RESID 44 (C): N 120.721 120.721 123.271 -2.550 RESID 44 (C): HA 5.213 5.213 4.692 0.521 RESID 44 (C): CA 53.028 53.028 59.888 -6.860 RESID 44 (C): CB 36.825 36.825 25.701 11.124 RESID 44 (C): H 7.936 7.936 8.719 -0.783 RESID 45 (Q): N 124.614 124.614 125.714 -1.100 RESID 45 (Q): HA 4.644 4.644 4.717 -0.073 RESID 45 (Q): CB 26.433 26.433 32.520 -6.087 RESID 45 (Q): H 9.892 9.892 9.110 0.782 RESID 46 (Q): N 120.933 120.933 120.293 0.640 RESID 46 (Q): HA 5.026 5.026 4.687 0.339 RESID 46 (Q): CB 25.665 25.665 29.605 -3.940 RESID 46 (Q): H 8.849 8.849 8.533 0.316 RESID 47 (P): HA 4.520 4.520 4.556 -0.036 RESID 47 (P): CA 60.407 60.407 62.307 -1.900 RESID 47 (P): CB 29.749 29.749 32.941 -3.192 RESID 48 (K): N 124.003 124.003 120.002 4.001 RESID 48 (K): HA 4.053 4.053 3.972 0.081 RESID 48 (K): CA 56.584 56.584 59.794 -3.211 RESID 48 (K): CB 30.564 30.564 32.305 -1.741 RESID 48 (K): H 8.931 8.931 8.656 0.275 RESID 49 (S): N 113.527 113.527 115.092 -1.565 RESID 49 (S): HA 3.995 3.995 4.058 -0.063 RESID 49 (S): CA 55.458 55.458 62.084 -6.626 RESID 49 (S): CB 61.270 61.270 61.862 -0.592 RESID 49 (S): H 8.702 8.702 8.108 0.594 RESID 50 (H): N 119.669 119.669 120.146 -0.477 RESID 50 (H): HA 4.327 4.327 4.334 -0.007 RESID 50 (H): CB 26.455 26.455 29.691 -3.236 RESID 50 (H): H 7.664 7.664 8.252 -0.588 RESID 51 (K): N 120.030 120.030 120.456 -0.426 RESID 51 (K): HA 4.093 4.093 4.132 -0.039 RESID 51 (K): CA 56.752 56.752 59.682 -2.930 RESID 51 (K): CB 30.381 30.381 32.346 -1.965 RESID 51 (K): H 7.825 7.825 8.216 -0.391 RESID 52 (I): N 118.914 118.914 120.126 -1.212 RESID 52 (I): HA 3.721 3.721 3.740 -0.019 RESID 52 (I): CA 61.825 61.825 63.875 -2.050 RESID 52 (I): CB 35.006 35.006 36.738 -1.732 RESID 52 (I): H 8.223 8.223 7.752 0.471 RESID 53 (A): N 120.985 120.985 121.783 -0.798 RESID 53 (A): HA 3.956 3.956 3.937 0.019 RESID 53 (A): CA 53.143 53.143 55.589 -2.446 RESID 53 (A): CB 16.746 16.746 17.954 -1.208 RESID 53 (A): H 8.066 8.066 8.367 -0.301 RESID 54 (E): N 115.137 115.137 118.547 -3.410 RESID 54 (E): HA 3.933 3.933 3.959 -0.026 RESID 54 (E): CB 26.848 26.848 29.312 -2.464 RESID 54 (E): H 8.160 8.160 7.910 0.250 RESID 55 (K): N 118.610 118.610 118.886 -0.276 RESID 55 (K): HA 4.156 4.156 4.086 0.070 RESID 55 (K): CA 56.427 56.427 58.821 -2.393 RESID 55 (K): H 7.732 7.732 8.008 -0.276 RESID 56 (I): N 119.173 119.173 120.961 -1.788 RESID 56 (I): HA 3.627 3.627 3.716 -0.089 RESID 56 (I): CA 62.898 62.898 64.517 -1.619 RESID 56 (I): CB 35.143 35.143 36.895 -1.752 RESID 56 (I): H 8.022 8.022 8.076 -0.054 RESID 57 (I): N 120.239 120.239 120.516 -0.277 RESID 57 (I): HA 3.588 3.588 3.603 -0.015 RESID 57 (I): CA 62.898 62.898 64.535 -1.637 RESID 57 (I): CB 35.037 35.037 36.203 -1.165 RESID 57 (I): H 8.370 8.370 8.709 -0.339 RESID 58 (D): N 118.234 118.234 120.869 -2.635 RESID 58 (D): HA 4.412 4.412 4.295 0.117 RESID 58 (D): CA 54.174 54.174 57.675 -3.501 RESID 58 (D): CB 36.195 36.195 40.117 -3.922 RESID 58 (D): H 8.458 8.458 8.488 -0.030 RESID 59 (K): N 119.380 119.380 119.628 -0.248 RESID 59 (K): HA 4.250 4.250 4.029 0.221 RESID 59 (K): CA 54.931 54.931 59.006 -4.075 RESID 59 (K): CB 30.061 30.061 32.426 -2.365 RESID 59 (K): H 7.928 7.928 8.320 -0.392 RESID 60 (A): N 123.604 123.604 122.110 1.494 RESID 60 (A): HA 3.985 3.985 4.056 -0.071 RESID 60 (A): CA 52.813 52.813 55.064 -2.251 RESID 60 (A): CB 15.797 15.797 18.422 -2.624 RESID 60 (A): H 8.699 8.699 8.146 0.553 RESID 61 (K): N 115.317 115.317 116.355 -1.038 RESID 61 (K): HA 4.018 4.018 4.189 -0.172 RESID 61 (K): CA 56.785 56.785 57.056 -0.271 RESID 61 (K): CB 30.507 30.507 32.957 -2.450 RESID 61 (K): H 8.361 8.361 7.974 0.387 RESID 62 (T): N 107.298 107.298 111.050 -3.752 RESID 62 (T): HA 4.368 4.368 4.037 0.331 RESID 62 (T): CA 60.427 60.427 63.845 -3.418 RESID 62 (T): CB 67.179 67.179 67.786 -0.607 RESID 62 (T): H 7.510 7.510 8.601 -1.091 RESID 63 (T): N 115.701 115.701 114.497 1.204 RESID 63 (T): HA 4.328 4.328 4.309 0.019 RESID 63 (T): CA 61.695 61.695 63.831 -2.136 RESID 63 (T): CB 67.641 67.641 69.238 -1.597 RESID 63 (T): H 7.651 7.651 8.116 -0.465 N HA C CA CB H RESID 3 (A): 2.465 0.288 ----- -2.708 -0.208 0.209 RESID 4 (C): 0.784 0.400 ----- -6.646 12.248 0.052 RESID 5 (T): 0.703 -0.066 ----- -1.917 -2.067 0.488 RESID 6 (P): ----- -0.219 ----- -3.093 -1.877 ----- RESID 7 (L): -0.217 -0.580 ----- -1.844 -3.066 0.317 RESID 8 (L): -2.406 -0.204 ----- -0.617 -2.637 0.963 RESID 9 (H): 1.249 -0.104 ----- -2.250 -6.944 0.405 RESID 10 (D): -0.467 0.165 ----- -1.920 -0.374 -0.062 RESID 11 (C): 2.042 0.170 ----- -4.095 13.895 -0.379 RESID 12 (S): -0.754 -0.375 ----- ----- -2.863 0.565 RESID 13 (H): 1.169 -0.063 ----- ----- -4.744 0.395 RESID 14 (D): -1.472 -0.232 ----- -3.161 -6.688 -0.574 RESID 15 (R): 1.475 0.380 ----- -4.082 -0.493 0.376 RESID 16 (H): 1.403 0.213 ----- -2.959 -4.674 0.018 RESID 17 (S): -3.107 0.043 ----- -2.602 -1.493 -0.118 RESID 18 (C): -0.369 0.577 ----- -5.275 10.516 0.352 RESID 19 (C): -5.287 0.052 ----- -5.934 10.507 0.545 RESID 20 (R): -4.620 0.093 ----- -3.672 -1.546 -0.314 RESID 21 (G): 0.572 ----- ----- -2.325 ----- -0.409 RESID 22 (D): 2.045 -0.274 ----- -2.487 -4.845 -0.072 RESID 23 (M): -1.195 -0.084 ----- -2.807 -4.264 0.143 RESID 24 (F): -0.545 -0.043 ----- 1.992 -2.972 -0.083 RESID 25 (K): 3.286 0.007 ----- -1.879 -2.318 0.905 RESID 26 (Y): 2.196 0.343 ----- -3.602 -4.871 0.418 RESID 27 (V): -1.194 -0.095 ----- -2.328 -3.774 0.056 RESID 28 (C): -1.839 -0.102 ----- -6.258 11.466 -0.119 RESID 29 (D): 2.491 0.044 ----- -3.058 -6.544 -0.212 RESID 30 (C): 2.037 0.413 ----- -5.277 14.894 -0.029 RESID 31 (F): -0.130 0.474 ----- ----- -4.630 0.108 RESID 32 (Y): 1.192 0.029 ----- -2.621 -2.855 0.395 RESID 33 (P): ----- 0.180 ----- -3.129 -2.540 ----- RESID 34 (E): 2.165 0.108 ----- -2.746 -3.114 -0.035 RESID 35 (G): 2.395 ----- ----- -2.705 ----- 0.109 RESID 36 (E): -3.589 -0.326 ----- -1.811 -2.540 -0.291 RESID 37 (D): -5.431 -0.180 ----- -2.970 -3.236 -0.071 RESID 38 (K): -0.790 0.066 ----- -3.367 -3.221 -0.420 RESID 39 (T): -0.644 -0.178 ----- -1.982 -2.667 0.070 RESID 40 (E): -1.219 -0.300 ----- -3.808 -3.438 -0.215 RESID 41 (V): -1.268 -0.076 ----- -3.653 -1.774 -0.079 RESID 42 (C): -5.158 0.335 ----- -5.883 18.201 -0.355 RESID 43 (S): -0.874 -0.186 ----- -1.699 -1.715 -0.477 RESID 44 (C): -2.550 0.521 ----- -6.860 11.124 -0.783 RESID 45 (Q): -1.100 -0.073 ----- ----- -6.087 0.782 RESID 46 (Q): 0.640 0.339 ----- ----- -3.940 0.316 RESID 47 (P): ----- -0.036 ----- -1.900 -3.192 ----- RESID 48 (K): 4.001 0.081 ----- -3.211 -1.741 0.275 RESID 49 (S): -1.565 -0.063 ----- -6.626 -0.592 0.594 RESID 50 (H): -0.477 -0.007 ----- ----- -3.236 -0.588 RESID 51 (K): -0.426 -0.039 ----- -2.930 -1.965 -0.391 RESID 52 (I): -1.212 -0.019 ----- -2.050 -1.732 0.471 RESID 53 (A): -0.798 0.019 ----- -2.446 -1.208 -0.301 RESID 54 (E): -3.410 -0.026 ----- ----- -2.464 0.250 RESID 55 (K): -0.276 0.070 ----- -2.393 ----- -0.276 RESID 56 (I): -1.788 -0.089 ----- -1.619 -1.752 -0.054 RESID 57 (I): -0.277 -0.015 ----- -1.637 -1.165 -0.339 RESID 58 (D): -2.635 0.117 ----- -3.501 -3.922 -0.030 RESID 59 (K): -0.248 0.221 ----- -4.075 -2.365 -0.392 RESID 60 (A): 1.494 -0.071 ----- -2.251 -2.624 0.553 RESID 61 (K): -1.038 -0.172 ----- -0.271 -2.450 0.387 RESID 62 (T): -3.752 0.331 ----- -3.418 -0.607 -1.091 RESID 63 (T): 1.204 0.019 ----- -2.136 -1.597 -0.465 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 59 Average Difference: 0.462 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 64 Average Difference: -0.041 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.445 ppm Count: 55 Average Difference: 3.046 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 5.705 ppm Count: 59 Average Difference: 0.733 +/- 5.706 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 59 Average Difference: -0.022 +/- 0.416 ppm