For BMRB entry 17892: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 120.763 2.967 RESID 2 (I): HA 4.987 4.987 4.829 0.158 RESID 2 (I): CA 60.330 60.330 60.442 -0.112 RESID 2 (I): CB 39.577 39.577 39.107 0.470 RESID 2 (I): H 8.813 8.813 7.877 0.936 RESID 3 (I): N 129.451 129.451 129.061 0.390 RESID 3 (I): HA 4.314 4.314 4.225 0.089 RESID 3 (I): CA 60.712 60.712 59.953 0.759 RESID 3 (I): CB 38.857 38.857 39.083 -0.226 RESID 3 (I): H 9.355 9.355 9.250 0.105 RESID 4 (N): N 124.242 124.242 126.056 -1.814 RESID 4 (N): HA 5.450 5.450 5.113 0.337 RESID 4 (N): CA 51.740 51.740 52.342 -0.602 RESID 4 (N): CB 41.558 41.558 39.042 2.516 RESID 4 (N): H 8.823 8.823 8.895 -0.072 RESID 5 (N): N 121.916 121.916 123.811 -1.895 RESID 5 (N): HA 5.380 5.380 4.790 0.590 RESID 5 (N): CA 52.021 52.021 53.357 -1.336 RESID 5 (N): CB 40.137 40.137 39.027 1.110 RESID 5 (N): H 9.356 9.356 9.151 0.205 RESID 6 (L): N 120.873 120.873 122.970 -2.097 RESID 6 (L): HA 3.742 3.742 3.819 -0.077 RESID 6 (L): CA 60.105 60.105 59.215 0.890 RESID 6 (L): CB 41.355 41.355 41.615 -0.260 RESID 6 (L): H 8.419 8.419 9.220 -0.801 RESID 7 (K): N 118.232 118.232 117.536 0.696 RESID 7 (K): HA 3.885 3.885 4.172 -0.287 RESID 7 (K): CA 60.857 60.857 59.043 1.814 RESID 7 (K): CB 32.853 32.853 31.467 1.386 RESID 7 (K): H 8.820 8.820 8.312 0.508 RESID 8 (L): N 116.679 116.679 120.603 -3.924 RESID 8 (L): HA 4.114 4.114 4.041 0.073 RESID 8 (L): CA 58.218 58.218 57.320 0.898 RESID 8 (L): CB 42.578 42.578 41.785 0.793 RESID 8 (L): H 7.443 7.443 7.632 -0.189 RESID 9 (I): N 119.043 119.043 118.865 0.178 RESID 9 (I): HA 3.779 3.779 3.564 0.215 RESID 9 (I): CA 63.406 63.406 65.286 -1.880 RESID 9 (I): CB 36.925 36.925 37.588 -0.663 RESID 9 (I): H 8.133 8.133 8.632 -0.499 RESID 10 (R): N 120.200 120.200 120.614 -0.414 RESID 10 (R): HA 3.842 3.842 3.808 0.034 RESID 10 (R): CA 61.277 61.277 60.006 1.271 RESID 10 (R): CB 29.034 29.034 30.121 -1.087 RESID 10 (R): H 9.128 9.128 8.824 0.304 RESID 11 (E): N 116.457 116.457 118.095 -1.638 RESID 11 (E): HA 4.114 4.114 4.074 0.040 RESID 11 (E): CA 59.936 59.936 58.803 1.133 RESID 11 (E): CB 29.464 29.464 29.124 0.340 RESID 11 (E): H 8.555 8.555 8.273 0.282 RESID 12 (K): N 122.500 122.500 118.335 4.165 RESID 12 (K): HA 4.163 4.163 4.092 0.071 RESID 12 (K): CA 59.966 59.966 58.480 1.486 RESID 12 (K): CB 32.548 32.548 32.389 0.159 RESID 12 (K): H 8.169 8.169 7.255 0.914 RESID 13 (K): N 116.690 116.690 117.554 -0.864 RESID 13 (K): HA 4.265 4.265 4.216 0.049 RESID 13 (K): CA 55.620 55.620 56.345 -0.725 RESID 13 (K): CB 32.099 32.099 32.520 -0.421 RESID 13 (K): H 7.748 7.748 7.894 -0.146 RESID 14 (K): N 115.251 115.251 113.631 1.620 RESID 14 (K): HA 3.914 3.914 3.867 0.047 RESID 14 (K): CA 57.467 57.467 57.271 0.196 RESID 14 (K): CB 28.915 28.915 30.466 -1.551 RESID 14 (K): H 7.978 7.978 8.289 -0.311 RESID 15 (I): N 118.640 118.640 119.494 -0.854 RESID 15 (I): HA 4.567 4.567 4.331 0.236 RESID 15 (I): CA 59.621 59.621 58.855 0.766 RESID 15 (I): CB 41.173 41.173 40.758 0.415 RESID 15 (I): H 7.508 7.508 7.506 0.002 RESID 16 (S): N 124.827 124.827 120.891 3.936 RESID 16 (S): HA 4.559 4.559 4.538 0.021 RESID 16 (S): CA 57.422 57.422 57.370 0.052 RESID 16 (S): CB 65.249 65.249 64.518 0.731 RESID 16 (S): H 9.220 9.220 8.750 0.470 RESID 17 (Q): N 120.457 120.457 126.938 -6.481 RESID 17 (Q): HA 3.751 3.751 4.070 -0.319 RESID 17 (Q): CA 61.277 61.277 58.904 2.373 RESID 17 (Q): CB 29.601 29.601 28.007 1.594 RESID 17 (Q): H 9.364 9.364 9.069 0.295 RESID 18 (S): N 112.796 112.796 117.277 -4.481 RESID 18 (S): HA 4.739 4.739 4.061 0.678 RESID 18 (S): CA 63.145 63.145 62.369 0.776 RESID 18 (S): CB 65.724 65.724 62.873 2.851 RESID 18 (S): H 8.680 8.680 8.201 0.479 RESID 19 (E): N 124.363 124.363 121.418 2.945 RESID 19 (E): HA 4.070 4.070 4.162 -0.092 RESID 19 (E): CA 59.310 59.310 58.401 0.909 RESID 19 (E): CB 30.191 30.191 29.354 0.837 RESID 19 (E): H 8.145 8.145 7.665 0.480 RESID 20 (L): N 119.741 119.741 121.914 -2.173 RESID 20 (L): HA 4.100 4.100 3.992 0.108 RESID 20 (L): CA 58.107 58.107 57.793 0.314 RESID 20 (L): CB 41.555 41.555 41.580 -0.025 RESID 20 (L): H 8.161 8.161 8.029 0.132 RESID 21 (A): N 119.970 119.970 121.107 -1.137 RESID 21 (A): HA 3.689 3.689 3.953 -0.264 RESID 21 (A): CA 55.820 55.820 55.216 0.604 RESID 21 (A): CB 17.398 17.398 17.940 -0.542 RESID 21 (A): H 8.436 8.436 8.774 -0.338 RESID 22 (A): N 117.873 117.873 121.445 -3.572 RESID 22 (A): HA 4.204 4.204 4.010 0.194 RESID 22 (A): CA 55.061 55.061 54.617 0.444 RESID 22 (A): CB 18.235 18.235 18.417 -0.182 RESID 22 (A): H 7.709 7.709 7.477 0.232 RESID 23 (L): N 118.771 118.771 118.862 -0.091 RESID 23 (L): HA 3.915 3.915 3.497 0.418 RESID 23 (L): CA 57.650 57.650 57.376 0.274 RESID 23 (L): CB 41.934 41.934 41.165 0.769 RESID 23 (L): H 7.543 7.543 7.850 -0.307 RESID 24 (L): N 114.703 114.703 118.387 -3.684 RESID 24 (L): HA 4.262 4.262 4.231 0.031 RESID 24 (L): CA 55.851 55.851 57.178 -1.327 RESID 24 (L): CB 43.983 43.983 42.031 1.952 RESID 24 (L): H 7.430 7.430 8.412 -0.982 RESID 25 (E): N 115.450 115.450 114.008 1.442 RESID 25 (E): HA 3.906 3.906 4.036 -0.130 RESID 25 (E): CA 57.786 57.786 57.144 0.642 RESID 25 (E): CB 27.543 27.543 27.525 0.018 RESID 25 (E): H 7.987 7.987 8.429 -0.442 RESID 26 (V): N 110.029 110.029 112.021 -1.992 RESID 26 (V): HA 4.840 4.840 4.556 0.284 RESID 26 (V): CA 58.831 58.831 59.321 -0.490 RESID 26 (V): CB 35.589 35.589 35.331 0.258 RESID 26 (V): H 7.908 7.908 7.956 -0.048 RESID 27 (S): N 114.372 114.372 116.063 -1.691 RESID 27 (S): HA 4.761 4.761 4.594 0.167 RESID 27 (S): CA 56.661 56.661 58.027 -1.366 RESID 27 (S): CB 62.712 62.712 64.066 -1.354 RESID 27 (S): H 8.401 8.401 8.304 0.097 RESID 28 (R): N 115.199 115.199 123.645 -8.446 RESID 28 (R): HA 3.730 3.730 3.970 -0.240 RESID 28 (R): CA 60.378 60.378 60.159 0.219 RESID 28 (R): CB 29.600 29.600 30.299 -0.699 RESID 28 (R): H 8.150 8.150 8.904 -0.754 RESID 29 (Q): N 117.559 117.559 116.221 1.338 RESID 29 (Q): HA 4.112 4.112 4.102 0.010 RESID 29 (Q): CA 59.635 59.635 59.594 0.041 RESID 29 (Q): CB 28.118 28.118 27.805 0.313 RESID 29 (Q): H 8.674 8.674 8.925 -0.251 RESID 30 (T): N 119.900 119.900 117.169 2.731 RESID 30 (T): HA 4.373 4.373 4.275 0.098 RESID 30 (T): CA 68.235 68.235 66.057 2.178 RESID 30 (T): CB 66.938 66.938 68.742 -1.804 RESID 30 (T): H 7.995 7.995 7.967 0.028 RESID 31 (I): N 119.083 119.083 123.045 -3.962 RESID 31 (I): HA 3.744 3.744 3.754 -0.010 RESID 31 (I): CA 62.316 62.316 63.733 -1.417 RESID 31 (I): CB 35.627 35.627 36.512 -0.885 RESID 31 (I): H 7.118 7.118 7.791 -0.673 RESID 32 (N): N 118.406 118.406 119.450 -1.044 RESID 32 (N): HA 4.326 4.326 4.616 -0.290 RESID 32 (N): CA 57.617 57.617 56.724 0.893 RESID 32 (N): CB 39.496 39.496 38.189 1.307 RESID 32 (N): H 8.533 8.533 8.551 -0.018 RESID 33 (G): N 125.014 125.014 109.000 16.014 RESID 33 (G): CA 47.690 47.690 47.131 0.559 RESID 33 (G): H 8.477 8.477 8.706 -0.229 RESID 34 (I): N 122.677 122.677 123.033 -0.356 RESID 34 (I): HA 4.257 4.257 3.763 0.494 RESID 34 (I): CA 65.252 65.252 64.457 0.795 RESID 34 (I): CB 38.836 38.836 37.973 0.863 RESID 34 (I): H 8.178 8.178 7.634 0.544 RESID 35 (E): N 120.928 120.928 120.120 0.808 RESID 35 (E): HA 4.163 4.163 3.938 0.225 RESID 35 (E): CA 60.330 60.330 59.639 0.691 RESID 35 (E): CB 29.402 29.402 29.693 -0.291 RESID 35 (E): H 8.537 8.537 8.704 -0.167 RESID 36 (K): N 116.174 116.174 117.299 -1.125 RESID 36 (K): HA 4.470 4.470 4.178 0.292 RESID 36 (K): CA 56.029 56.029 55.625 0.404 RESID 36 (K): CB 32.489 32.489 31.409 1.080 RESID 36 (K): H 7.978 7.978 8.523 -0.545 RESID 37 (N): N 114.939 114.939 114.534 0.405 RESID 37 (N): HA 4.668 4.668 4.360 0.308 RESID 37 (N): CA 55.052 55.052 54.726 0.326 RESID 37 (N): CB 37.529 37.529 36.812 0.717 RESID 37 (N): H 8.150 8.150 7.825 0.325 RESID 38 (K): N 115.469 115.469 116.906 -1.437 RESID 38 (K): HA 4.385 4.385 4.093 0.292 RESID 38 (K): CA 56.760 56.760 58.680 -1.920 RESID 38 (K): CB 33.593 33.593 33.267 0.326 RESID 38 (K): H 8.586 8.586 8.199 0.387 RESID 39 (Y): N 117.011 117.011 112.743 4.268 RESID 39 (Y): HA 4.619 4.619 4.730 -0.111 RESID 39 (Y): CA 56.000 56.000 55.665 0.335 RESID 39 (Y): CB 40.453 40.453 39.047 1.406 RESID 39 (Y): H 7.028 7.028 6.993 0.035 RESID 40 (N): N 123.592 123.592 119.475 4.117 RESID 40 (N): HA 5.181 5.181 4.956 0.225 RESID 40 (N): CA 50.235 50.235 49.966 0.269 RESID 40 (N): CB 39.026 39.026 39.778 -0.752 RESID 40 (N): H 8.618 8.618 8.538 0.080 RESID 41 (P): HA 3.764 3.764 4.528 -0.764 RESID 41 (P): CA 63.048 63.048 62.453 0.596 RESID 41 (P): CB 32.133 32.133 32.261 -0.128 RESID 42 (S): N 125.240 125.240 115.176 10.064 RESID 42 (S): HA 4.530 4.530 4.257 0.273 RESID 42 (S): CA 58.052 58.052 58.340 -0.288 RESID 42 (S): CB 64.643 64.643 64.027 0.616 RESID 42 (S): H 7.798 7.798 8.168 -0.370 RESID 43 (L): N 121.149 121.149 123.799 -2.650 RESID 43 (L): HA 3.865 3.865 4.043 -0.178 RESID 43 (L): CA 58.851 58.851 58.467 0.384 RESID 43 (L): CB 41.406 41.406 41.408 -0.002 RESID 43 (L): H 9.134 9.134 8.699 0.435 RESID 44 (Q): N 115.817 115.817 117.847 -2.030 RESID 44 (Q): HA 3.692 3.692 4.061 -0.369 RESID 44 (Q): CA 60.645 60.645 59.391 1.254 RESID 44 (Q): CB 28.800 28.800 28.243 0.557 RESID 44 (Q): H 8.743 8.743 8.676 0.067 RESID 45 (L): N 119.397 119.397 120.114 -0.717 RESID 45 (L): HA 3.888 3.888 4.011 -0.123 RESID 45 (L): CA 55.056 55.056 57.607 -2.551 RESID 45 (L): CB 41.177 41.177 41.679 -0.502 RESID 45 (L): H 7.895 7.895 7.584 0.311 RESID 46 (A): N 120.694 120.694 122.555 -1.861 RESID 46 (A): HA 3.992 3.992 4.028 -0.036 RESID 46 (A): CA 56.078 56.078 55.359 0.719 RESID 46 (A): CB 19.953 19.953 18.041 1.912 RESID 46 (A): H 8.437 8.437 8.704 -0.267 RESID 47 (L): N 116.298 116.298 118.834 -2.536 RESID 47 (L): HA 4.155 4.155 3.895 0.260 RESID 47 (L): CA 58.051 58.051 58.144 -0.093 RESID 47 (L): CB 42.583 42.583 41.617 0.966 RESID 47 (L): H 8.552 8.552 8.779 -0.227 RESID 48 (K): N 120.836 120.836 120.356 0.480 RESID 48 (K): HA 3.523 3.523 3.994 -0.471 RESID 48 (K): CA 60.462 60.462 60.065 0.397 RESID 48 (K): CB 33.135 33.135 32.444 0.691 RESID 48 (K): H 7.863 7.863 8.246 -0.383 RESID 49 (I): N 120.259 120.259 120.496 -0.237 RESID 49 (I): HA 3.564 3.564 3.829 -0.265 RESID 49 (I): CA 67.534 67.534 65.749 1.784 RESID 49 (I): CB 38.203 38.203 37.971 0.232 RESID 49 (I): H 8.621 8.621 8.519 0.102 RESID 50 (A): N 120.672 120.672 123.408 -2.736 RESID 50 (A): HA 4.019 4.019 4.111 -0.092 RESID 50 (A): CA 56.007 56.007 55.218 0.789 RESID 50 (A): CB 18.555 18.555 18.348 0.207 RESID 50 (A): H 8.033 8.033 8.459 -0.426 RESID 51 (Y): N 117.393 117.393 120.190 -2.797 RESID 51 (Y): HA 4.306 4.306 4.022 0.284 RESID 51 (Y): CA 61.927 61.927 62.085 -0.158 RESID 51 (Y): CB 38.773 38.773 38.475 0.298 RESID 51 (Y): H 8.108 8.108 8.776 -0.668 RESID 52 (Y): N 118.419 118.419 117.642 0.777 RESID 52 (Y): HA 4.290 4.290 4.210 0.080 RESID 52 (Y): CA 63.165 63.165 61.596 1.569 RESID 52 (Y): CB 38.028 38.028 38.830 -0.802 RESID 52 (Y): H 8.891 8.891 8.573 0.318 RESID 53 (L): N 115.657 115.657 116.611 -0.954 RESID 53 (L): HA 4.470 4.470 4.385 0.085 RESID 53 (L): CA 54.620 54.620 54.607 0.013 RESID 53 (L): CB 40.646 40.646 41.931 -1.286 RESID 53 (L): H 8.182 8.182 8.498 -0.316 RESID 54 (N): N 122.127 122.127 117.640 4.487 RESID 54 (N): HA 4.408 4.408 4.326 0.082 RESID 54 (N): CA 54.168 54.168 54.271 -0.103 RESID 54 (N): CB 38.167 38.167 37.357 0.810 RESID 54 (N): H 8.048 8.048 7.722 0.326 RESID 55 (T): N 115.087 115.087 115.382 -0.295 RESID 55 (T): HA 4.902 4.902 4.691 0.211 RESID 55 (T): CA 60.449 60.449 60.147 0.302 RESID 55 (T): CB 75.269 75.269 70.077 5.192 RESID 55 (T): H 8.134 8.134 7.957 0.177 RESID 56 (P): HA 4.589 4.589 4.408 0.181 RESID 56 (P): CA 63.145 63.145 62.858 0.288 RESID 56 (P): CB 32.481 32.481 32.327 0.154 RESID 57 (L): N 127.729 127.729 127.223 0.506 RESID 57 (L): HA 3.990 3.990 4.094 -0.104 RESID 57 (L): CA 60.498 60.498 58.824 1.674 RESID 57 (L): CB 42.043 42.043 42.202 -0.159 RESID 57 (L): H 9.788 9.788 8.596 1.192 RESID 58 (E): N 123.764 123.764 117.998 5.766 RESID 58 (E): HA 4.834 4.834 4.325 0.509 RESID 58 (E): CA 59.038 59.038 58.979 0.059 RESID 58 (E): CB 29.608 29.608 29.117 0.490 RESID 58 (E): H 9.188 9.188 8.610 0.578 RESID 59 (D): N 117.867 117.867 118.164 -0.297 RESID 59 (D): HA 4.601 4.601 4.448 0.153 RESID 59 (D): CA 56.173 56.173 56.300 -0.126 RESID 59 (D): CB 40.541 40.541 40.519 0.022 RESID 59 (D): H 7.910 7.910 8.340 -0.430 RESID 60 (I): N 119.503 119.503 117.280 2.223 RESID 60 (I): HA 3.511 3.511 3.629 -0.118 RESID 60 (I): CA 64.347 64.347 63.722 0.625 RESID 60 (I): CB 39.966 39.966 38.457 1.509 RESID 60 (I): H 8.104 8.104 7.004 1.100 RESID 61 (F): N 116.398 116.398 117.270 -0.872 RESID 61 (F): HA 5.460 5.460 5.539 -0.079 RESID 61 (F): CA 56.008 56.008 55.313 0.695 RESID 61 (F): CB 42.831 42.831 39.655 3.176 RESID 61 (F): H 8.463 8.463 8.773 -0.310 RESID 62 (Q): N 117.212 117.212 121.769 -4.557 RESID 62 (Q): HA 5.001 5.001 4.792 0.209 RESID 62 (Q): CA 54.579 54.579 53.980 0.599 RESID 62 (Q): CB 32.378 32.378 30.772 1.606 RESID 62 (Q): H 8.572 8.572 8.903 -0.331 RESID 63 (W): N 125.622 125.622 129.110 -3.488 RESID 63 (W): HA 5.176 5.176 5.163 0.013 RESID 63 (W): CA 57.152 57.152 56.818 0.334 RESID 63 (W): CB 31.254 31.254 30.311 0.943 RESID 63 (W): H 9.278 9.278 8.923 0.355 RESID 64 (Q): N 126.649 126.649 127.239 -0.590 RESID 64 (Q): HA 4.206 4.206 4.463 -0.257 RESID 64 (Q): CA 51.887 51.887 52.217 -0.330 RESID 64 (Q): CB 31.164 31.164 30.195 0.969 RESID 64 (Q): H 7.841 7.841 8.945 -1.104 RESID 65 (P): HA 4.606 4.606 3.894 0.712 RESID 65 (P): CA 62.102 62.102 62.800 -0.698 RESID 65 (P): CB 32.050 32.050 30.042 2.008 N HA C CA CB H RESID 3 (I): 0.390 0.089 ----- 0.759 -0.226 0.105 RESID 4 (N): -1.814 0.337 ----- -0.602 2.516 -0.072 RESID 5 (N): -1.895 0.590 ----- -1.336 1.110 0.205 RESID 6 (L): -2.097 -0.077 ----- 0.890 -0.260 -0.801 RESID 7 (K): 0.696 -0.287 ----- 1.814 1.386 0.508 RESID 8 (L): -3.924 0.073 ----- 0.898 0.793 -0.189 RESID 9 (I): 0.178 0.215 ----- -1.880 -0.663 -0.499 RESID 10 (R): -0.414 0.034 ----- 1.271 -1.087 0.304 RESID 11 (E): -1.638 0.040 ----- 1.133 0.340 0.282 RESID 12 (K): 4.165 0.071 ----- 1.486 0.159 0.914 RESID 13 (K): -0.864 0.049 ----- -0.725 -0.421 -0.146 RESID 14 (K): 1.620 0.047 ----- 0.196 -1.551 -0.311 RESID 15 (I): -0.854 0.236 ----- 0.766 0.415 0.002 RESID 16 (S): 3.936 0.021 ----- 0.052 0.731 0.470 RESID 17 (Q): -6.481 -0.319 ----- 2.373 1.594 0.295 RESID 18 (S): -4.481 0.678 ----- 0.776 2.851 0.479 RESID 19 (E): 2.945 -0.092 ----- 0.909 0.837 0.480 RESID 20 (L): -2.173 0.108 ----- 0.314 -0.025 0.132 RESID 21 (A): -1.137 -0.264 ----- 0.604 -0.542 -0.338 RESID 22 (A): -3.572 0.194 ----- 0.444 -0.182 0.232 RESID 23 (L): -0.091 0.418 ----- 0.274 0.769 -0.307 RESID 24 (L): -3.684 0.031 ----- -1.327 1.952 -0.982 RESID 25 (E): 1.442 -0.130 ----- 0.642 0.018 -0.442 RESID 26 (V): -1.992 0.284 ----- -0.490 0.258 -0.048 RESID 27 (S): -1.691 0.167 ----- -1.366 -1.354 0.097 RESID 28 (R): -8.446 -0.240 ----- 0.219 -0.699 -0.754 RESID 29 (Q): 1.338 0.010 ----- 0.041 0.313 -0.251 RESID 30 (T): 2.731 0.098 ----- 2.178 -1.804 0.028 RESID 31 (I): -3.962 -0.010 ----- -1.417 -0.885 -0.673 RESID 32 (N): -1.044 -0.290 ----- 0.893 1.307 -0.018 RESID 33 (G): 16.014 ----- ----- 0.559 ----- -0.229 RESID 34 (I): -0.356 0.494 ----- 0.795 0.863 0.544 RESID 35 (E): 0.808 0.225 ----- 0.691 -0.291 -0.167 RESID 36 (K): -1.125 0.292 ----- 0.404 1.080 -0.545 RESID 37 (N): 0.405 0.308 ----- 0.326 0.717 0.325 RESID 38 (K): -1.437 0.292 ----- -1.920 0.326 0.387 RESID 39 (Y): 4.268 -0.111 ----- 0.335 1.406 0.035 RESID 40 (N): 4.117 0.225 ----- 0.269 -0.752 0.080 RESID 41 (P): ----- -0.764 ----- 0.596 -0.128 ----- RESID 42 (S): 10.064 0.273 ----- -0.288 0.616 -0.370 RESID 43 (L): -2.650 -0.178 ----- 0.384 -0.002 0.435 RESID 44 (Q): -2.030 -0.369 ----- 1.254 0.557 0.067 RESID 45 (L): -0.717 -0.123 ----- -2.551 -0.502 0.311 RESID 46 (A): -1.861 -0.036 ----- 0.719 1.912 -0.267 RESID 47 (L): -2.536 0.260 ----- -0.093 0.966 -0.227 RESID 48 (K): 0.480 -0.471 ----- 0.397 0.691 -0.383 RESID 49 (I): -0.237 -0.265 ----- 1.784 0.232 0.102 RESID 50 (A): -2.736 -0.092 ----- 0.789 0.207 -0.426 RESID 51 (Y): -2.797 0.284 ----- -0.158 0.298 -0.668 RESID 52 (Y): 0.777 0.080 ----- 1.569 -0.802 0.318 RESID 53 (L): -0.954 0.085 ----- 0.013 -1.286 -0.316 RESID 54 (N): 4.487 0.082 ----- -0.103 0.810 0.326 RESID 55 (T): -0.295 0.211 ----- 0.302 5.192 0.177 RESID 56 (P): ----- 0.181 ----- 0.288 0.154 ----- RESID 57 (L): 0.506 -0.104 ----- 1.674 -0.159 1.192 RESID 58 (E): 5.766 0.509 ----- 0.059 0.490 0.578 RESID 59 (D): -0.297 0.153 ----- -0.126 0.022 -0.430 RESID 60 (I): 2.223 -0.118 ----- 0.625 1.509 1.100 RESID 61 (F): -0.872 -0.079 ----- 0.695 3.176 -0.310 RESID 62 (Q): -4.557 0.209 ----- 0.599 1.606 -0.331 RESID 63 (W): -3.488 0.013 ----- 0.334 0.943 0.355 RESID 64 (Q): -0.590 -0.257 ----- -0.330 0.969 -1.104 RESID 65 (P): ----- 0.712 ----- -0.698 2.008 ----- DATA CS_STAT_INFO N RMS: 3.653 ppm Count: 61 Average Difference: 0.155 +/- 3.680 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 65 Average Difference: -0.069 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 64 Average Difference: -0.295 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 63 Average Difference: -0.491 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 61 Average Difference: -0.003 +/- 0.481 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.668 2.062 RESID 2 (I): HA 4.987 4.987 4.759 0.228 RESID 2 (I): CA 60.330 60.330 60.192 0.138 RESID 2 (I): CB 39.577 39.577 39.417 0.160 RESID 2 (I): H 8.813 8.813 7.768 1.045 RESID 3 (I): N 129.451 129.451 129.070 0.381 RESID 3 (I): HA 4.314 4.314 4.150 0.164 RESID 3 (I): CA 60.712 60.712 60.920 -0.208 RESID 3 (I): CB 38.857 38.857 38.849 0.008 RESID 3 (I): H 9.355 9.355 9.328 0.027 RESID 4 (N): N 124.242 124.242 126.476 -2.234 RESID 4 (N): HA 5.450 5.450 5.117 0.333 RESID 4 (N): CA 51.740 51.740 52.172 -0.432 RESID 4 (N): CB 41.558 41.558 39.432 2.126 RESID 4 (N): H 8.823 8.823 8.848 -0.025 RESID 5 (N): N 121.916 121.916 123.498 -1.582 RESID 5 (N): HA 5.380 5.380 4.842 0.538 RESID 5 (N): CA 52.021 52.021 52.909 -0.888 RESID 5 (N): CB 40.137 40.137 38.981 1.156 RESID 5 (N): H 9.356 9.356 9.082 0.274 RESID 6 (L): N 120.873 120.873 123.028 -2.155 RESID 6 (L): HA 3.742 3.742 3.760 -0.018 RESID 6 (L): CA 60.105 60.105 59.150 0.955 RESID 6 (L): CB 41.355 41.355 41.512 -0.157 RESID 6 (L): H 8.419 8.419 9.162 -0.743 RESID 7 (K): N 118.232 118.232 117.898 0.334 RESID 7 (K): HA 3.885 3.885 3.943 -0.058 RESID 7 (K): CA 60.857 60.857 59.419 1.438 RESID 7 (K): CB 32.853 32.853 31.080 1.773 RESID 7 (K): H 8.820 8.820 8.394 0.426 RESID 8 (L): N 116.679 116.679 120.957 -4.278 RESID 8 (L): HA 4.114 4.114 4.065 0.049 RESID 8 (L): CA 58.218 58.218 57.303 0.915 RESID 8 (L): CB 42.578 42.578 41.809 0.769 RESID 8 (L): H 7.443 7.443 7.533 -0.090 RESID 9 (I): N 119.043 119.043 119.281 -0.238 RESID 9 (I): HA 3.779 3.779 3.552 0.227 RESID 9 (I): CA 63.406 63.406 65.670 -2.264 RESID 9 (I): CB 36.925 36.925 37.695 -0.770 RESID 9 (I): H 8.133 8.133 8.808 -0.675 RESID 10 (R): N 120.200 120.200 120.558 -0.358 RESID 10 (R): HA 3.842 3.842 3.863 -0.021 RESID 10 (R): CA 61.277 61.277 59.996 1.281 RESID 10 (R): CB 29.034 29.034 30.057 -1.023 RESID 10 (R): H 9.128 9.128 8.759 0.369 RESID 11 (E): N 116.457 116.457 118.346 -1.889 RESID 11 (E): HA 4.114 4.114 4.085 0.029 RESID 11 (E): CA 59.936 59.936 58.781 1.155 RESID 11 (E): CB 29.464 29.464 28.885 0.579 RESID 11 (E): H 8.555 8.555 8.157 0.398 RESID 12 (K): N 122.500 122.500 117.406 5.094 RESID 12 (K): HA 4.163 4.163 4.114 0.049 RESID 12 (K): CA 59.966 59.966 58.458 1.508 RESID 12 (K): CB 32.548 32.548 32.457 0.091 RESID 12 (K): H 8.169 8.169 7.236 0.933 RESID 13 (K): N 116.690 116.690 115.625 1.065 RESID 13 (K): HA 4.265 4.265 4.432 -0.167 RESID 13 (K): CA 55.620 55.620 54.875 0.745 RESID 13 (K): CB 32.099 32.099 32.658 -0.559 RESID 13 (K): H 7.748 7.748 7.825 -0.077 RESID 14 (K): N 115.251 115.251 116.373 -1.122 RESID 14 (K): HA 3.914 3.914 3.890 0.024 RESID 14 (K): CA 57.467 57.467 57.209 0.258 RESID 14 (K): CB 28.915 28.915 30.284 -1.369 RESID 14 (K): H 7.978 7.978 8.165 -0.187 RESID 15 (I): N 118.640 118.640 119.733 -1.093 RESID 15 (I): HA 4.567 4.567 4.090 0.477 RESID 15 (I): CA 59.621 59.621 60.371 -0.750 RESID 15 (I): CB 41.173 41.173 39.274 1.899 RESID 15 (I): H 7.508 7.508 7.393 0.115 RESID 16 (S): N 124.827 124.827 122.820 2.007 RESID 16 (S): HA 4.559 4.559 4.476 0.083 RESID 16 (S): CA 57.422 57.422 58.921 -1.499 RESID 16 (S): CB 65.249 65.249 63.916 1.333 RESID 16 (S): H 9.220 9.220 9.698 -0.478 RESID 17 (Q): N 120.457 120.457 124.293 -3.836 RESID 17 (Q): HA 3.751 3.751 3.936 -0.185 RESID 17 (Q): CA 61.277 61.277 60.097 1.180 RESID 17 (Q): CB 29.601 29.601 28.512 1.089 RESID 17 (Q): H 9.364 9.364 8.995 0.369 RESID 18 (S): N 112.796 112.796 114.858 -2.062 RESID 18 (S): HA 4.739 4.739 4.068 0.671 RESID 18 (S): CA 63.145 63.145 61.633 1.512 RESID 18 (S): CB 65.724 65.724 62.233 3.491 RESID 18 (S): H 8.680 8.680 8.624 0.056 RESID 19 (E): N 124.363 124.363 122.550 1.813 RESID 19 (E): HA 4.070 4.070 4.077 -0.007 RESID 19 (E): CA 59.310 59.310 58.752 0.558 RESID 19 (E): CB 30.191 30.191 28.960 1.231 RESID 19 (E): H 8.145 8.145 8.250 -0.105 RESID 20 (L): N 119.741 119.741 121.981 -2.240 RESID 20 (L): HA 4.100 4.100 3.911 0.189 RESID 20 (L): CA 58.107 58.107 57.852 0.255 RESID 20 (L): CB 41.555 41.555 41.452 0.103 RESID 20 (L): H 8.161 8.161 8.391 -0.230 RESID 21 (A): N 119.970 119.970 121.936 -1.966 RESID 21 (A): HA 3.689 3.689 3.920 -0.231 RESID 21 (A): CA 55.820 55.820 55.267 0.554 RESID 21 (A): CB 17.398 17.398 17.947 -0.548 RESID 21 (A): H 8.436 8.436 8.842 -0.406 RESID 22 (A): N 117.873 117.873 121.698 -3.825 RESID 22 (A): HA 4.204 4.204 3.993 0.211 RESID 22 (A): CA 55.061 55.061 54.751 0.310 RESID 22 (A): CB 18.235 18.235 18.530 -0.295 RESID 22 (A): H 7.709 7.709 8.241 -0.532 RESID 23 (L): N 118.771 118.771 118.871 -0.100 RESID 23 (L): HA 3.915 3.915 3.406 0.509 RESID 23 (L): CA 57.650 57.650 57.112 0.538 RESID 23 (L): CB 41.934 41.934 40.854 1.080 RESID 23 (L): H 7.543 7.543 8.307 -0.764 RESID 24 (L): N 114.703 114.703 118.501 -3.798 RESID 24 (L): HA 4.262 4.262 4.254 0.008 RESID 24 (L): CA 55.851 55.851 57.506 -1.655 RESID 24 (L): CB 43.983 43.983 42.146 1.837 RESID 24 (L): H 7.430 7.430 8.719 -1.289 RESID 25 (E): N 115.450 115.450 114.443 1.007 RESID 25 (E): HA 3.906 3.906 4.049 -0.143 RESID 25 (E): CA 57.786 57.786 57.164 0.622 RESID 25 (E): CB 27.543 27.543 27.302 0.240 RESID 25 (E): H 7.987 7.987 8.464 -0.477 RESID 26 (V): N 110.029 110.029 111.850 -1.821 RESID 26 (V): HA 4.840 4.840 4.606 0.234 RESID 26 (V): CA 58.831 58.831 59.392 -0.561 RESID 26 (V): CB 35.589 35.589 35.460 0.129 RESID 26 (V): H 7.908 7.908 8.062 -0.154 RESID 27 (S): N 114.372 114.372 115.947 -1.575 RESID 27 (S): HA 4.761 4.761 4.451 0.310 RESID 27 (S): CA 56.661 56.661 58.621 -1.960 RESID 27 (S): CB 62.712 62.712 64.051 -1.339 RESID 27 (S): H 8.401 8.401 8.347 0.054 RESID 28 (R): N 115.199 115.199 124.350 -9.151 RESID 28 (R): HA 3.730 3.730 3.950 -0.220 RESID 28 (R): CA 60.378 60.378 59.919 0.459 RESID 28 (R): CB 29.600 29.600 30.096 -0.496 RESID 28 (R): H 8.150 8.150 8.885 -0.735 RESID 29 (Q): N 117.559 117.559 116.732 0.827 RESID 29 (Q): HA 4.112 4.112 4.070 0.042 RESID 29 (Q): CA 59.635 59.635 59.621 0.014 RESID 29 (Q): CB 28.118 28.118 28.086 0.032 RESID 29 (Q): H 8.674 8.674 8.924 -0.250 RESID 30 (T): N 119.900 119.900 116.171 3.729 RESID 30 (T): HA 4.373 4.373 4.301 0.072 RESID 30 (T): CA 68.235 68.235 66.347 1.888 RESID 30 (T): CB 66.938 66.938 68.554 -1.616 RESID 30 (T): H 7.995 7.995 8.080 -0.085 RESID 31 (I): N 119.083 119.083 123.563 -4.480 RESID 31 (I): HA 3.744 3.744 3.838 -0.094 RESID 31 (I): CA 62.316 62.316 63.932 -1.616 RESID 31 (I): CB 35.627 35.627 36.726 -1.099 RESID 31 (I): H 7.118 7.118 7.355 -0.237 RESID 32 (N): N 118.406 118.406 119.292 -0.886 RESID 32 (N): HA 4.326 4.326 4.439 -0.113 RESID 32 (N): CA 57.617 57.617 57.343 0.274 RESID 32 (N): CB 39.496 39.496 38.333 1.163 RESID 32 (N): H 8.533 8.533 8.882 -0.349 RESID 33 (G): N 125.014 125.014 109.132 15.882 RESID 33 (G): CA 47.690 47.690 47.246 0.444 RESID 33 (G): H 8.477 8.477 8.848 -0.371 RESID 34 (I): N 122.677 122.677 123.074 -0.397 RESID 34 (I): HA 4.257 4.257 3.638 0.619 RESID 34 (I): CA 65.252 65.252 64.618 0.634 RESID 34 (I): CB 38.836 38.836 37.943 0.893 RESID 34 (I): H 8.178 8.178 8.011 0.167 RESID 35 (E): N 120.928 120.928 121.194 -0.266 RESID 35 (E): HA 4.163 4.163 3.951 0.212 RESID 35 (E): CA 60.330 60.330 59.765 0.565 RESID 35 (E): CB 29.402 29.402 29.574 -0.172 RESID 35 (E): H 8.537 8.537 8.742 -0.205 RESID 36 (K): N 116.174 116.174 116.750 -0.576 RESID 36 (K): HA 4.470 4.470 4.220 0.250 RESID 36 (K): CA 56.029 56.029 54.496 1.533 RESID 36 (K): CB 32.489 32.489 31.113 1.377 RESID 36 (K): H 7.978 7.978 8.576 -0.598 RESID 37 (N): N 114.939 114.939 115.214 -0.275 RESID 37 (N): HA 4.668 4.668 4.376 0.292 RESID 37 (N): CA 55.052 55.052 54.326 0.726 RESID 37 (N): CB 37.529 37.529 36.359 1.169 RESID 37 (N): H 8.150 8.150 8.222 -0.072 RESID 38 (K): N 115.469 115.469 118.493 -3.024 RESID 38 (K): HA 4.385 4.385 4.051 0.334 RESID 38 (K): CA 56.760 56.760 58.642 -1.882 RESID 38 (K): CB 33.593 33.593 33.416 0.177 RESID 38 (K): H 8.586 8.586 8.309 0.277 RESID 39 (Y): N 117.011 117.011 112.803 4.208 RESID 39 (Y): HA 4.619 4.619 4.742 -0.123 RESID 39 (Y): CA 56.000 56.000 55.569 0.431 RESID 39 (Y): CB 40.453 40.453 39.277 1.176 RESID 39 (Y): H 7.028 7.028 6.964 0.064 RESID 40 (N): N 123.592 123.592 120.954 2.638 RESID 40 (N): HA 5.181 5.181 4.885 0.296 RESID 40 (N): CA 50.235 50.235 51.240 -1.005 RESID 40 (N): CB 39.026 39.026 39.060 -0.034 RESID 40 (N): H 8.618 8.618 8.523 0.095 RESID 41 (P): HA 3.764 3.764 4.520 -0.756 RESID 41 (P): CA 63.048 63.048 62.562 0.486 RESID 41 (P): CB 32.133 32.133 32.315 -0.182 RESID 42 (S): N 125.240 125.240 114.918 10.322 RESID 42 (S): HA 4.530 4.530 4.293 0.237 RESID 42 (S): CA 58.052 58.052 57.745 0.307 RESID 42 (S): CB 64.643 64.643 63.926 0.717 RESID 42 (S): H 7.798 7.798 8.163 -0.365 RESID 43 (L): N 121.149 121.149 124.451 -3.302 RESID 43 (L): HA 3.865 3.865 4.031 -0.166 RESID 43 (L): CA 58.851 58.851 58.370 0.481 RESID 43 (L): CB 41.406 41.406 41.560 -0.154 RESID 43 (L): H 9.134 9.134 8.712 0.422 RESID 44 (Q): N 115.817 115.817 118.998 -3.181 RESID 44 (Q): HA 3.692 3.692 4.076 -0.384 RESID 44 (Q): CA 60.645 60.645 59.478 1.167 RESID 44 (Q): CB 28.800 28.800 28.264 0.536 RESID 44 (Q): H 8.743 8.743 8.651 0.092 RESID 45 (L): N 119.397 119.397 118.898 0.499 RESID 45 (L): HA 3.888 3.888 3.965 -0.077 RESID 45 (L): CA 55.056 55.056 57.568 -2.512 RESID 45 (L): CB 41.177 41.177 41.426 -0.249 RESID 45 (L): H 7.895 7.895 8.119 -0.224 RESID 46 (A): N 120.694 120.694 122.639 -1.945 RESID 46 (A): HA 3.992 3.992 4.209 -0.217 RESID 46 (A): CA 56.078 56.078 55.397 0.681 RESID 46 (A): CB 19.953 19.953 18.129 1.824 RESID 46 (A): H 8.437 8.437 8.282 0.155 RESID 47 (L): N 116.298 116.298 118.933 -2.635 RESID 47 (L): HA 4.155 4.155 3.899 0.256 RESID 47 (L): CA 58.051 58.051 58.164 -0.113 RESID 47 (L): CB 42.583 42.583 41.627 0.957 RESID 47 (L): H 8.552 8.552 8.899 -0.347 RESID 48 (K): N 120.836 120.836 120.525 0.311 RESID 48 (K): HA 3.523 3.523 3.875 -0.352 RESID 48 (K): CA 60.462 60.462 60.137 0.325 RESID 48 (K): CB 33.135 33.135 32.495 0.640 RESID 48 (K): H 7.863 7.863 8.351 -0.488 RESID 49 (I): N 120.259 120.259 120.088 0.171 RESID 49 (I): HA 3.564 3.564 3.848 -0.284 RESID 49 (I): CA 67.534 67.534 65.720 1.814 RESID 49 (I): CB 38.203 38.203 37.924 0.279 RESID 49 (I): H 8.621 8.621 8.560 0.061 RESID 50 (A): N 120.672 120.672 123.766 -3.094 RESID 50 (A): HA 4.019 4.019 4.162 -0.143 RESID 50 (A): CA 56.007 56.007 55.150 0.857 RESID 50 (A): CB 18.555 18.555 18.374 0.181 RESID 50 (A): H 8.033 8.033 8.342 -0.309 RESID 51 (Y): N 117.393 117.393 120.235 -2.842 RESID 51 (Y): HA 4.306 4.306 4.040 0.266 RESID 51 (Y): CA 61.927 61.927 62.395 -0.468 RESID 51 (Y): CB 38.773 38.773 38.549 0.224 RESID 51 (Y): H 8.108 8.108 8.885 -0.777 RESID 52 (Y): N 118.419 118.419 118.748 -0.329 RESID 52 (Y): HA 4.290 4.290 4.326 -0.036 RESID 52 (Y): CA 63.165 63.165 61.837 1.328 RESID 52 (Y): CB 38.028 38.028 38.670 -0.642 RESID 52 (Y): H 8.891 8.891 8.814 0.077 RESID 53 (L): N 115.657 115.657 116.213 -0.556 RESID 53 (L): HA 4.470 4.470 4.381 0.089 RESID 53 (L): CA 54.620 54.620 54.847 -0.227 RESID 53 (L): CB 40.646 40.646 41.804 -1.158 RESID 53 (L): H 8.182 8.182 8.484 -0.302 RESID 54 (N): N 122.127 122.127 115.591 6.536 RESID 54 (N): HA 4.408 4.408 4.263 0.145 RESID 54 (N): CA 54.168 54.168 54.073 0.095 RESID 54 (N): CB 38.167 38.167 37.114 1.052 RESID 54 (N): H 8.048 8.048 8.183 -0.135 RESID 55 (T): N 115.087 115.087 115.502 -0.415 RESID 55 (T): HA 4.902 4.902 4.742 0.160 RESID 55 (T): CA 60.449 60.449 59.893 0.556 RESID 55 (T): CB 75.269 75.269 70.656 4.613 RESID 55 (T): H 8.134 8.134 8.146 -0.012 RESID 56 (P): HA 4.589 4.589 4.377 0.212 RESID 56 (P): CA 63.145 63.145 62.814 0.331 RESID 56 (P): CB 32.481 32.481 32.329 0.152 RESID 57 (L): N 127.729 127.729 126.204 1.525 RESID 57 (L): HA 3.990 3.990 4.083 -0.093 RESID 57 (L): CA 60.498 60.498 59.113 1.385 RESID 57 (L): CB 42.043 42.043 42.200 -0.157 RESID 57 (L): H 9.788 9.788 8.601 1.187 RESID 58 (E): N 123.764 123.764 119.585 4.179 RESID 58 (E): HA 4.834 4.834 4.263 0.571 RESID 58 (E): CA 59.038 59.038 59.596 -0.558 RESID 58 (E): CB 29.608 29.608 28.604 1.004 RESID 58 (E): H 9.188 9.188 8.718 0.470 RESID 59 (D): N 117.867 117.867 117.497 0.370 RESID 59 (D): HA 4.601 4.601 4.435 0.166 RESID 59 (D): CA 56.173 56.173 56.274 -0.101 RESID 59 (D): CB 40.541 40.541 40.763 -0.222 RESID 59 (D): H 7.910 7.910 7.751 0.159 RESID 60 (I): N 119.503 119.503 117.320 2.183 RESID 60 (I): HA 3.511 3.511 3.608 -0.097 RESID 60 (I): CA 64.347 64.347 63.880 0.467 RESID 60 (I): CB 39.966 39.966 38.506 1.460 RESID 60 (I): H 8.104 8.104 7.158 0.946 RESID 61 (F): N 116.398 116.398 117.629 -1.231 RESID 61 (F): HA 5.460 5.460 5.568 -0.108 RESID 61 (F): CA 56.008 56.008 55.461 0.548 RESID 61 (F): CB 42.831 42.831 39.940 2.891 RESID 61 (F): H 8.463 8.463 8.667 -0.204 RESID 62 (Q): N 117.212 117.212 121.657 -4.445 RESID 62 (Q): HA 5.001 5.001 4.874 0.127 RESID 62 (Q): CA 54.579 54.579 53.889 0.690 RESID 62 (Q): CB 32.378 32.378 30.901 1.477 RESID 62 (Q): H 8.572 8.572 9.041 -0.469 RESID 63 (W): N 125.622 125.622 128.658 -3.036 RESID 63 (W): HA 5.176 5.176 5.074 0.102 RESID 63 (W): CA 57.152 57.152 56.771 0.381 RESID 63 (W): CB 31.254 31.254 31.006 0.247 RESID 63 (W): H 9.278 9.278 8.960 0.318 RESID 64 (Q): N 126.649 126.649 126.126 0.523 RESID 64 (Q): HA 4.206 4.206 4.564 -0.358 RESID 64 (Q): CA 51.887 51.887 52.235 -0.348 RESID 64 (Q): CB 31.164 31.164 30.274 0.890 RESID 64 (Q): H 7.841 7.841 7.382 0.459 RESID 65 (P): HA 4.606 4.606 3.795 0.811 RESID 65 (P): CA 62.102 62.102 62.850 -0.748 RESID 65 (P): CB 32.050 32.050 32.171 -0.121 N HA C CA CB H RESID 3 (I): 0.381 0.164 ----- -0.208 0.008 0.027 RESID 4 (N): -2.234 0.333 ----- -0.432 2.126 -0.025 RESID 5 (N): -1.582 0.538 ----- -0.888 1.156 0.274 RESID 6 (L): -2.155 -0.018 ----- 0.955 -0.157 -0.743 RESID 7 (K): 0.334 -0.058 ----- 1.438 1.773 0.426 RESID 8 (L): -4.278 0.049 ----- 0.915 0.769 -0.090 RESID 9 (I): -0.238 0.227 ----- -2.264 -0.770 -0.675 RESID 10 (R): -0.358 -0.021 ----- 1.281 -1.023 0.369 RESID 11 (E): -1.889 0.029 ----- 1.155 0.579 0.398 RESID 12 (K): 5.094 0.049 ----- 1.508 0.091 0.933 RESID 13 (K): 1.065 -0.167 ----- 0.745 -0.559 -0.077 RESID 14 (K): -1.122 0.024 ----- 0.258 -1.369 -0.187 RESID 15 (I): -1.093 0.477 ----- -0.750 1.899 0.115 RESID 16 (S): 2.007 0.083 ----- -1.499 1.333 -0.478 RESID 17 (Q): -3.836 -0.185 ----- 1.180 1.089 0.369 RESID 18 (S): -2.062 0.671 ----- 1.512 3.491 0.056 RESID 19 (E): 1.813 -0.007 ----- 0.558 1.231 -0.105 RESID 20 (L): -2.240 0.189 ----- 0.255 0.103 -0.230 RESID 21 (A): -1.966 -0.231 ----- 0.554 -0.548 -0.406 RESID 22 (A): -3.825 0.211 ----- 0.310 -0.295 -0.532 RESID 23 (L): -0.100 0.509 ----- 0.538 1.080 -0.764 RESID 24 (L): -3.798 0.008 ----- -1.655 1.837 -1.289 RESID 25 (E): 1.007 -0.143 ----- 0.622 0.240 -0.477 RESID 26 (V): -1.821 0.234 ----- -0.561 0.129 -0.154 RESID 27 (S): -1.575 0.310 ----- -1.960 -1.339 0.054 RESID 28 (R): -9.151 -0.220 ----- 0.459 -0.496 -0.735 RESID 29 (Q): 0.827 0.042 ----- 0.014 0.032 -0.250 RESID 30 (T): 3.729 0.072 ----- 1.888 -1.616 -0.085 RESID 31 (I): -4.480 -0.094 ----- -1.616 -1.099 -0.237 RESID 32 (N): -0.886 -0.113 ----- 0.274 1.163 -0.349 RESID 33 (G): 15.882 ----- ----- 0.444 ----- -0.371 RESID 34 (I): -0.397 0.619 ----- 0.634 0.893 0.167 RESID 35 (E): -0.266 0.212 ----- 0.565 -0.172 -0.205 RESID 36 (K): -0.576 0.250 ----- 1.533 1.377 -0.598 RESID 37 (N): -0.275 0.292 ----- 0.726 1.169 -0.072 RESID 38 (K): -3.024 0.334 ----- -1.882 0.177 0.277 RESID 39 (Y): 4.208 -0.123 ----- 0.431 1.176 0.064 RESID 40 (N): 2.638 0.296 ----- -1.005 -0.034 0.095 RESID 41 (P): ----- -0.756 ----- 0.486 -0.182 ----- RESID 42 (S): 10.322 0.237 ----- 0.307 0.717 -0.365 RESID 43 (L): -3.302 -0.166 ----- 0.481 -0.154 0.422 RESID 44 (Q): -3.181 -0.384 ----- 1.167 0.536 0.092 RESID 45 (L): 0.499 -0.077 ----- -2.512 -0.249 -0.224 RESID 46 (A): -1.945 -0.217 ----- 0.681 1.824 0.155 RESID 47 (L): -2.635 0.256 ----- -0.113 0.957 -0.347 RESID 48 (K): 0.311 -0.352 ----- 0.325 0.640 -0.488 RESID 49 (I): 0.171 -0.284 ----- 1.814 0.279 0.061 RESID 50 (A): -3.094 -0.143 ----- 0.857 0.181 -0.309 RESID 51 (Y): -2.842 0.266 ----- -0.468 0.224 -0.777 RESID 52 (Y): -0.329 -0.036 ----- 1.328 -0.642 0.077 RESID 53 (L): -0.556 0.089 ----- -0.227 -1.158 -0.302 RESID 54 (N): 6.536 0.145 ----- 0.095 1.052 -0.135 RESID 55 (T): -0.415 0.160 ----- 0.556 4.613 -0.012 RESID 56 (P): ----- 0.212 ----- 0.331 0.152 ----- RESID 57 (L): 1.525 -0.093 ----- 1.385 -0.157 1.187 RESID 58 (E): 4.179 0.571 ----- -0.558 1.004 0.470 RESID 59 (D): 0.370 0.166 ----- -0.101 -0.222 0.159 RESID 60 (I): 2.183 -0.097 ----- 0.467 1.460 0.946 RESID 61 (F): -1.231 -0.108 ----- 0.548 2.891 -0.204 RESID 62 (Q): -4.445 0.127 ----- 0.690 1.477 -0.469 RESID 63 (W): -3.036 0.102 ----- 0.381 0.247 0.318 RESID 64 (Q): 0.523 -0.358 ----- -0.348 0.890 0.459 RESID 65 (P): ----- 0.811 ----- -0.748 -0.121 ----- DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 61 Average Difference: 0.239 +/- 3.644 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 65 Average Difference: -0.082 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 64 Average Difference: -0.203 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 63 Average Difference: -0.506 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 61 Average Difference: 0.061 +/- 0.463 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.677 2.053 RESID 2 (I): HA 4.987 4.987 4.939 0.048 RESID 2 (I): CA 60.330 60.330 60.297 0.033 RESID 2 (I): CB 39.577 39.577 40.078 -0.501 RESID 2 (I): H 8.813 8.813 8.106 0.707 RESID 3 (I): N 129.451 129.451 126.788 2.663 RESID 3 (I): HA 4.314 4.314 4.175 0.139 RESID 3 (I): CA 60.712 60.712 59.250 1.462 RESID 3 (I): CB 38.857 38.857 37.397 1.460 RESID 3 (I): H 9.355 9.355 9.087 0.268 RESID 4 (N): N 124.242 124.242 125.860 -1.618 RESID 4 (N): HA 5.450 5.450 4.917 0.533 RESID 4 (N): CA 51.740 51.740 52.542 -0.802 RESID 4 (N): CB 41.558 41.558 39.311 2.247 RESID 4 (N): H 8.823 8.823 8.493 0.330 RESID 5 (N): N 121.916 121.916 123.431 -1.515 RESID 5 (N): HA 5.380 5.380 4.838 0.542 RESID 5 (N): CA 52.021 52.021 52.855 -0.834 RESID 5 (N): CB 40.137 40.137 39.367 0.770 RESID 5 (N): H 9.356 9.356 8.960 0.396 RESID 6 (L): N 120.873 120.873 122.726 -1.853 RESID 6 (L): HA 3.742 3.742 3.805 -0.063 RESID 6 (L): CA 60.105 60.105 59.157 0.947 RESID 6 (L): CB 41.355 41.355 41.618 -0.263 RESID 6 (L): H 8.419 8.419 9.146 -0.727 RESID 7 (K): N 118.232 118.232 117.339 0.893 RESID 7 (K): HA 3.885 3.885 4.028 -0.143 RESID 7 (K): CA 60.857 60.857 59.247 1.610 RESID 7 (K): CB 32.853 32.853 31.302 1.551 RESID 7 (K): H 8.820 8.820 8.253 0.567 RESID 8 (L): N 116.679 116.679 120.373 -3.694 RESID 8 (L): HA 4.114 4.114 4.057 0.057 RESID 8 (L): CA 58.218 58.218 57.280 0.938 RESID 8 (L): CB 42.578 42.578 41.761 0.817 RESID 8 (L): H 7.443 7.443 7.617 -0.174 RESID 9 (I): N 119.043 119.043 118.712 0.331 RESID 9 (I): HA 3.779 3.779 3.577 0.202 RESID 9 (I): CA 63.406 63.406 65.044 -1.638 RESID 9 (I): CB 36.925 36.925 37.581 -0.656 RESID 9 (I): H 8.133 8.133 8.213 -0.080 RESID 10 (R): N 120.200 120.200 120.594 -0.394 RESID 10 (R): HA 3.842 3.842 3.847 -0.005 RESID 10 (R): CA 61.277 61.277 60.124 1.153 RESID 10 (R): CB 29.034 29.034 30.013 -0.979 RESID 10 (R): H 9.128 9.128 8.868 0.260 RESID 11 (E): N 116.457 116.457 117.134 -0.677 RESID 11 (E): HA 4.114 4.114 4.148 -0.034 RESID 11 (E): CA 59.936 59.936 58.856 1.079 RESID 11 (E): CB 29.464 29.464 28.969 0.495 RESID 11 (E): H 8.555 8.555 8.130 0.425 RESID 12 (K): N 122.500 122.500 121.049 1.451 RESID 12 (K): HA 4.163 4.163 4.051 0.112 RESID 12 (K): CA 59.966 59.966 59.429 0.537 RESID 12 (K): CB 32.548 32.548 32.234 0.314 RESID 12 (K): H 8.169 8.169 7.413 0.756 RESID 13 (K): N 116.690 116.690 116.352 0.338 RESID 13 (K): HA 4.265 4.265 4.206 0.059 RESID 13 (K): CA 55.620 55.620 55.589 0.031 RESID 13 (K): CB 32.099 32.099 31.760 0.339 RESID 13 (K): H 7.748 7.748 8.102 -0.354 RESID 14 (K): N 115.251 115.251 114.386 0.865 RESID 14 (K): HA 3.914 3.914 3.886 0.028 RESID 14 (K): CA 57.467 57.467 57.088 0.379 RESID 14 (K): CB 28.915 28.915 29.227 -0.312 RESID 14 (K): H 7.978 7.978 7.915 0.063 RESID 15 (I): N 118.640 118.640 120.373 -1.733 RESID 15 (I): HA 4.567 4.567 4.267 0.300 RESID 15 (I): CA 59.621 59.621 60.457 -0.836 RESID 15 (I): CB 41.173 41.173 40.465 0.708 RESID 15 (I): H 7.508 7.508 7.753 -0.245 RESID 16 (S): N 124.827 124.827 121.544 3.283 RESID 16 (S): HA 4.559 4.559 4.612 -0.053 RESID 16 (S): CA 57.422 57.422 57.351 0.071 RESID 16 (S): CB 65.249 65.249 65.252 -0.003 RESID 16 (S): H 9.220 9.220 9.568 -0.348 RESID 17 (Q): N 120.457 120.457 122.533 -2.076 RESID 17 (Q): HA 3.751 3.751 3.986 -0.235 RESID 17 (Q): CA 61.277 61.277 60.212 1.065 RESID 17 (Q): CB 29.601 29.601 28.338 1.263 RESID 17 (Q): H 9.364 9.364 8.983 0.381 RESID 18 (S): N 112.796 112.796 114.948 -2.152 RESID 18 (S): HA 4.739 4.739 4.061 0.678 RESID 18 (S): CA 63.145 63.145 62.338 0.807 RESID 18 (S): CB 65.724 65.724 62.621 3.103 RESID 18 (S): H 8.680 8.680 8.647 0.033 RESID 19 (E): N 124.363 124.363 121.590 2.773 RESID 19 (E): HA 4.070 4.070 4.070 0.000 RESID 19 (E): CA 59.310 59.310 58.568 0.742 RESID 19 (E): CB 30.191 30.191 29.471 0.720 RESID 19 (E): H 8.145 8.145 7.680 0.465 RESID 20 (L): N 119.741 119.741 122.145 -2.404 RESID 20 (L): HA 4.100 4.100 3.915 0.185 RESID 20 (L): CA 58.107 58.107 57.763 0.344 RESID 20 (L): CB 41.555 41.555 41.442 0.113 RESID 20 (L): H 8.161 8.161 8.346 -0.185 RESID 21 (A): N 119.970 119.970 121.128 -1.158 RESID 21 (A): HA 3.689 3.689 3.936 -0.247 RESID 21 (A): CA 55.820 55.820 55.156 0.664 RESID 21 (A): CB 17.398 17.398 17.953 -0.555 RESID 21 (A): H 8.436 8.436 8.707 -0.271 RESID 22 (A): N 117.873 117.873 121.471 -3.598 RESID 22 (A): HA 4.204 4.204 3.997 0.207 RESID 22 (A): CA 55.061 55.061 54.644 0.417 RESID 22 (A): CB 18.235 18.235 18.436 -0.201 RESID 22 (A): H 7.709 7.709 7.423 0.286 RESID 23 (L): N 118.771 118.771 118.384 0.387 RESID 23 (L): HA 3.915 3.915 3.530 0.385 RESID 23 (L): CA 57.650 57.650 57.062 0.588 RESID 23 (L): CB 41.934 41.934 40.909 1.025 RESID 23 (L): H 7.543 7.543 7.956 -0.413 RESID 24 (L): N 114.703 114.703 118.237 -3.534 RESID 24 (L): HA 4.262 4.262 4.271 -0.009 RESID 24 (L): CA 55.851 55.851 57.389 -1.538 RESID 24 (L): CB 43.983 43.983 42.137 1.846 RESID 24 (L): H 7.430 7.430 8.421 -0.991 RESID 25 (E): N 115.450 115.450 113.571 1.879 RESID 25 (E): HA 3.906 3.906 3.988 -0.082 RESID 25 (E): CA 57.786 57.786 57.085 0.701 RESID 25 (E): CB 27.543 27.543 27.362 0.181 RESID 25 (E): H 7.987 7.987 8.310 -0.323 RESID 26 (V): N 110.029 110.029 112.442 -2.413 RESID 26 (V): HA 4.840 4.840 4.675 0.165 RESID 26 (V): CA 58.831 58.831 59.493 -0.662 RESID 26 (V): CB 35.589 35.589 35.485 0.104 RESID 26 (V): H 7.908 7.908 7.987 -0.079 RESID 27 (S): N 114.372 114.372 115.732 -1.360 RESID 27 (S): HA 4.761 4.761 4.539 0.222 RESID 27 (S): CA 56.661 56.661 57.619 -0.958 RESID 27 (S): CB 62.712 62.712 64.570 -1.858 RESID 27 (S): H 8.401 8.401 8.295 0.106 RESID 28 (R): N 115.199 115.199 123.253 -8.054 RESID 28 (R): HA 3.730 3.730 4.004 -0.274 RESID 28 (R): CA 60.378 60.378 59.905 0.473 RESID 28 (R): CB 29.600 29.600 30.066 -0.466 RESID 28 (R): H 8.150 8.150 9.024 -0.874 RESID 29 (Q): N 117.559 117.559 116.165 1.394 RESID 29 (Q): HA 4.112 4.112 4.101 0.011 RESID 29 (Q): CA 59.635 59.635 59.589 0.046 RESID 29 (Q): CB 28.118 28.118 28.229 -0.111 RESID 29 (Q): H 8.674 8.674 8.831 -0.157 RESID 30 (T): N 119.900 119.900 117.365 2.535 RESID 30 (T): HA 4.373 4.373 4.273 0.100 RESID 30 (T): CA 68.235 68.235 66.937 1.298 RESID 30 (T): CB 66.938 66.938 68.567 -1.629 RESID 30 (T): H 7.995 7.995 7.520 0.475 RESID 31 (I): N 119.083 119.083 122.708 -3.625 RESID 31 (I): HA 3.744 3.744 3.722 0.022 RESID 31 (I): CA 62.316 62.316 64.100 -1.784 RESID 31 (I): CB 35.627 35.627 36.573 -0.946 RESID 31 (I): H 7.118 7.118 8.089 -0.971 RESID 32 (N): N 118.406 118.406 119.244 -0.838 RESID 32 (N): HA 4.326 4.326 4.447 -0.121 RESID 32 (N): CA 57.617 57.617 57.315 0.302 RESID 32 (N): CB 39.496 39.496 38.386 1.109 RESID 32 (N): H 8.533 8.533 8.938 -0.405 RESID 33 (G): N 125.014 125.014 109.053 15.961 RESID 33 (G): CA 47.690 47.690 47.192 0.498 RESID 33 (G): H 8.477 8.477 8.821 -0.344 RESID 34 (I): N 122.677 122.677 123.039 -0.362 RESID 34 (I): HA 4.257 4.257 3.752 0.505 RESID 34 (I): CA 65.252 65.252 64.348 0.904 RESID 34 (I): CB 38.836 38.836 37.929 0.907 RESID 34 (I): H 8.178 8.178 7.431 0.747 RESID 35 (E): N 120.928 120.928 119.136 1.792 RESID 35 (E): HA 4.163 4.163 3.978 0.185 RESID 35 (E): CA 60.330 60.330 59.902 0.428 RESID 35 (E): CB 29.402 29.402 29.464 -0.062 RESID 35 (E): H 8.537 8.537 8.555 -0.018 RESID 36 (K): N 116.174 116.174 116.850 -0.676 RESID 36 (K): HA 4.470 4.470 4.238 0.232 RESID 36 (K): CA 56.029 56.029 56.215 -0.186 RESID 36 (K): CB 32.489 32.489 32.515 -0.026 RESID 36 (K): H 7.978 7.978 8.431 -0.453 RESID 37 (N): N 114.939 114.939 115.056 -0.117 RESID 37 (N): HA 4.668 4.668 4.388 0.280 RESID 37 (N): CA 55.052 55.052 54.546 0.506 RESID 37 (N): CB 37.529 37.529 36.651 0.878 RESID 37 (N): H 8.150 8.150 8.097 0.053 RESID 38 (K): N 115.469 115.469 117.507 -2.038 RESID 38 (K): HA 4.385 4.385 4.056 0.329 RESID 38 (K): CA 56.760 56.760 58.733 -1.973 RESID 38 (K): CB 33.593 33.593 33.113 0.480 RESID 38 (K): H 8.586 8.586 8.384 0.202 RESID 39 (Y): N 117.011 117.011 113.493 3.518 RESID 39 (Y): HA 4.619 4.619 4.795 -0.176 RESID 39 (Y): CA 56.000 56.000 55.349 0.651 RESID 39 (Y): CB 40.453 40.453 39.250 1.203 RESID 39 (Y): H 7.028 7.028 7.038 -0.010 RESID 40 (N): N 123.592 123.592 120.511 3.081 RESID 40 (N): HA 5.181 5.181 4.835 0.346 RESID 40 (N): CA 50.235 50.235 51.029 -0.794 RESID 40 (N): CB 39.026 39.026 39.125 -0.099 RESID 40 (N): H 8.618 8.618 8.470 0.148 RESID 41 (P): HA 3.764 3.764 4.521 -0.757 RESID 41 (P): CA 63.048 63.048 62.394 0.654 RESID 41 (P): CB 32.133 32.133 32.166 -0.033 RESID 42 (S): N 125.240 125.240 115.514 9.726 RESID 42 (S): HA 4.530 4.530 4.293 0.237 RESID 42 (S): CA 58.052 58.052 58.758 -0.706 RESID 42 (S): CB 64.643 64.643 63.906 0.737 RESID 42 (S): H 7.798 7.798 8.273 -0.475 RESID 43 (L): N 121.149 121.149 125.591 -4.442 RESID 43 (L): HA 3.865 3.865 4.040 -0.175 RESID 43 (L): CA 58.851 58.851 58.684 0.167 RESID 43 (L): CB 41.406 41.406 41.660 -0.254 RESID 43 (L): H 9.134 9.134 8.725 0.409 RESID 44 (Q): N 115.817 115.817 118.989 -3.172 RESID 44 (Q): HA 3.692 3.692 4.095 -0.403 RESID 44 (Q): CA 60.645 60.645 59.368 1.277 RESID 44 (Q): CB 28.800 28.800 28.230 0.570 RESID 44 (Q): H 8.743 8.743 8.641 0.102 RESID 45 (L): N 119.397 119.397 119.486 -0.089 RESID 45 (L): HA 3.888 3.888 3.982 -0.094 RESID 45 (L): CA 55.056 55.056 57.571 -2.515 RESID 45 (L): CB 41.177 41.177 41.393 -0.216 RESID 45 (L): H 7.895 7.895 8.046 -0.151 RESID 46 (A): N 120.694 120.694 122.541 -1.847 RESID 46 (A): HA 3.992 3.992 3.947 0.045 RESID 46 (A): CA 56.078 56.078 55.324 0.754 RESID 46 (A): CB 19.953 19.953 18.045 1.908 RESID 46 (A): H 8.437 8.437 8.785 -0.348 RESID 47 (L): N 116.298 116.298 118.832 -2.534 RESID 47 (L): HA 4.155 4.155 3.889 0.266 RESID 47 (L): CA 58.051 58.051 58.081 -0.030 RESID 47 (L): CB 42.583 42.583 41.596 0.987 RESID 47 (L): H 8.552 8.552 8.831 -0.279 RESID 48 (K): N 120.836 120.836 120.028 0.808 RESID 48 (K): HA 3.523 3.523 3.856 -0.333 RESID 48 (K): CA 60.462 60.462 60.218 0.245 RESID 48 (K): CB 33.135 33.135 32.518 0.617 RESID 48 (K): H 7.863 7.863 8.703 -0.840 RESID 49 (I): N 120.259 120.259 120.335 -0.076 RESID 49 (I): HA 3.564 3.564 3.883 -0.319 RESID 49 (I): CA 67.534 67.534 65.891 1.643 RESID 49 (I): CB 38.203 38.203 38.003 0.200 RESID 49 (I): H 8.621 8.621 8.531 0.090 RESID 50 (A): N 120.672 120.672 123.612 -2.940 RESID 50 (A): HA 4.019 4.019 4.199 -0.180 RESID 50 (A): CA 56.007 56.007 55.104 0.903 RESID 50 (A): CB 18.555 18.555 18.393 0.162 RESID 50 (A): H 8.033 8.033 8.537 -0.504 RESID 51 (Y): N 117.393 117.393 120.551 -3.158 RESID 51 (Y): HA 4.306 4.306 4.031 0.275 RESID 51 (Y): CA 61.927 61.927 62.165 -0.238 RESID 51 (Y): CB 38.773 38.773 38.474 0.299 RESID 51 (Y): H 8.108 8.108 8.634 -0.526 RESID 52 (Y): N 118.419 118.419 118.013 0.406 RESID 52 (Y): HA 4.290 4.290 4.298 -0.008 RESID 52 (Y): CA 63.165 63.165 61.739 1.426 RESID 52 (Y): CB 38.028 38.028 38.866 -0.838 RESID 52 (Y): H 8.891 8.891 8.740 0.151 RESID 53 (L): N 115.657 115.657 116.726 -1.069 RESID 53 (L): HA 4.470 4.470 4.408 0.062 RESID 53 (L): CA 54.620 54.620 54.811 -0.191 RESID 53 (L): CB 40.646 40.646 41.926 -1.280 RESID 53 (L): H 8.182 8.182 8.626 -0.444 RESID 54 (N): N 122.127 122.127 116.059 6.068 RESID 54 (N): HA 4.408 4.408 4.347 0.061 RESID 54 (N): CA 54.168 54.168 54.144 0.024 RESID 54 (N): CB 38.167 38.167 37.327 0.840 RESID 54 (N): H 8.048 8.048 7.846 0.202 RESID 55 (T): N 115.087 115.087 115.018 0.069 RESID 55 (T): HA 4.902 4.902 4.819 0.083 RESID 55 (T): CA 60.449 60.449 60.414 0.035 RESID 55 (T): CB 75.269 75.269 70.594 4.675 RESID 55 (T): H 8.134 8.134 8.182 -0.048 RESID 56 (P): HA 4.589 4.589 4.477 0.112 RESID 56 (P): CA 63.145 63.145 62.653 0.492 RESID 56 (P): CB 32.481 32.481 32.427 0.054 RESID 57 (L): N 127.729 127.729 126.139 1.590 RESID 57 (L): HA 3.990 3.990 4.142 -0.152 RESID 57 (L): CA 60.498 60.498 58.995 1.503 RESID 57 (L): CB 42.043 42.043 41.972 0.071 RESID 57 (L): H 9.788 9.788 8.582 1.206 RESID 58 (E): N 123.764 123.764 119.190 4.574 RESID 58 (E): HA 4.834 4.834 4.386 0.448 RESID 58 (E): CA 59.038 59.038 59.578 -0.540 RESID 58 (E): CB 29.608 29.608 28.463 1.145 RESID 58 (E): H 9.188 9.188 8.818 0.370 RESID 59 (D): N 117.867 117.867 117.738 0.129 RESID 59 (D): HA 4.601 4.601 4.424 0.177 RESID 59 (D): CA 56.173 56.173 56.123 0.050 RESID 59 (D): CB 40.541 40.541 40.594 -0.053 RESID 59 (D): H 7.910 7.910 7.788 0.122 RESID 60 (I): N 119.503 119.503 117.652 1.851 RESID 60 (I): HA 3.511 3.511 3.674 -0.163 RESID 60 (I): CA 64.347 64.347 63.719 0.628 RESID 60 (I): CB 39.966 39.966 39.028 0.938 RESID 60 (I): H 8.104 8.104 7.444 0.660 RESID 61 (F): N 116.398 116.398 116.455 -0.057 RESID 61 (F): HA 5.460 5.460 5.789 -0.329 RESID 61 (F): CA 56.008 56.008 55.525 0.483 RESID 61 (F): CB 42.831 42.831 42.193 0.638 RESID 61 (F): H 8.463 8.463 8.742 -0.279 RESID 62 (Q): N 117.212 117.212 119.616 -2.404 RESID 62 (Q): HA 5.001 5.001 4.783 0.218 RESID 62 (Q): CA 54.579 54.579 53.950 0.629 RESID 62 (Q): CB 32.378 32.378 32.272 0.106 RESID 62 (Q): H 8.572 8.572 8.868 -0.296 RESID 63 (W): N 125.622 125.622 128.030 -2.408 RESID 63 (W): HA 5.176 5.176 4.775 0.401 RESID 63 (W): CA 57.152 57.152 58.282 -1.130 RESID 63 (W): CB 31.254 31.254 29.591 1.663 RESID 63 (W): H 9.278 9.278 8.848 0.430 RESID 64 (Q): N 126.649 126.649 128.400 -1.751 RESID 64 (Q): HA 4.206 4.206 4.321 -0.115 RESID 64 (Q): CA 51.887 51.887 53.309 -1.422 RESID 64 (Q): CB 31.164 31.164 29.660 1.504 RESID 64 (Q): H 7.841 7.841 8.315 -0.474 RESID 65 (P): HA 4.606 4.606 3.774 0.832 RESID 65 (P): CA 62.102 62.102 63.864 -1.762 RESID 65 (P): CB 32.050 32.050 32.153 -0.103 N HA C CA CB H RESID 3 (I): 2.663 0.139 ----- 1.462 1.460 0.268 RESID 4 (N): -1.618 0.533 ----- -0.802 2.247 0.330 RESID 5 (N): -1.515 0.542 ----- -0.834 0.770 0.396 RESID 6 (L): -1.853 -0.063 ----- 0.947 -0.263 -0.727 RESID 7 (K): 0.893 -0.143 ----- 1.610 1.551 0.567 RESID 8 (L): -3.694 0.057 ----- 0.938 0.817 -0.174 RESID 9 (I): 0.331 0.202 ----- -1.638 -0.656 -0.080 RESID 10 (R): -0.394 -0.005 ----- 1.153 -0.979 0.260 RESID 11 (E): -0.677 -0.034 ----- 1.079 0.495 0.425 RESID 12 (K): 1.451 0.112 ----- 0.537 0.314 0.756 RESID 13 (K): 0.338 0.059 ----- 0.031 0.339 -0.354 RESID 14 (K): 0.865 0.028 ----- 0.379 -0.312 0.063 RESID 15 (I): -1.733 0.300 ----- -0.836 0.708 -0.245 RESID 16 (S): 3.283 -0.053 ----- 0.071 -0.003 -0.348 RESID 17 (Q): -2.076 -0.235 ----- 1.065 1.263 0.381 RESID 18 (S): -2.152 0.678 ----- 0.807 3.103 0.033 RESID 19 (E): 2.773 0.000 ----- 0.742 0.720 0.465 RESID 20 (L): -2.404 0.185 ----- 0.344 0.113 -0.185 RESID 21 (A): -1.158 -0.247 ----- 0.664 -0.555 -0.271 RESID 22 (A): -3.598 0.207 ----- 0.417 -0.201 0.286 RESID 23 (L): 0.387 0.385 ----- 0.588 1.025 -0.413 RESID 24 (L): -3.534 -0.009 ----- -1.538 1.846 -0.991 RESID 25 (E): 1.879 -0.082 ----- 0.701 0.181 -0.323 RESID 26 (V): -2.413 0.165 ----- -0.662 0.104 -0.079 RESID 27 (S): -1.360 0.222 ----- -0.958 -1.858 0.106 RESID 28 (R): -8.054 -0.274 ----- 0.473 -0.466 -0.874 RESID 29 (Q): 1.394 0.011 ----- 0.046 -0.111 -0.157 RESID 30 (T): 2.535 0.100 ----- 1.298 -1.629 0.475 RESID 31 (I): -3.625 0.022 ----- -1.784 -0.946 -0.971 RESID 32 (N): -0.838 -0.121 ----- 0.302 1.109 -0.405 RESID 33 (G): 15.961 ----- ----- 0.498 ----- -0.344 RESID 34 (I): -0.362 0.505 ----- 0.904 0.907 0.747 RESID 35 (E): 1.792 0.185 ----- 0.428 -0.062 -0.018 RESID 36 (K): -0.676 0.232 ----- -0.186 -0.026 -0.453 RESID 37 (N): -0.117 0.280 ----- 0.506 0.878 0.053 RESID 38 (K): -2.038 0.329 ----- -1.973 0.480 0.202 RESID 39 (Y): 3.518 -0.176 ----- 0.651 1.203 -0.010 RESID 40 (N): 3.081 0.346 ----- -0.794 -0.099 0.148 RESID 41 (P): ----- -0.757 ----- 0.654 -0.033 ----- RESID 42 (S): 9.726 0.237 ----- -0.706 0.737 -0.475 RESID 43 (L): -4.442 -0.175 ----- 0.167 -0.254 0.409 RESID 44 (Q): -3.172 -0.403 ----- 1.277 0.570 0.102 RESID 45 (L): -0.089 -0.094 ----- -2.515 -0.216 -0.151 RESID 46 (A): -1.847 0.045 ----- 0.754 1.908 -0.348 RESID 47 (L): -2.534 0.266 ----- -0.030 0.987 -0.279 RESID 48 (K): 0.808 -0.333 ----- 0.245 0.617 -0.840 RESID 49 (I): -0.076 -0.319 ----- 1.643 0.200 0.090 RESID 50 (A): -2.940 -0.180 ----- 0.903 0.162 -0.504 RESID 51 (Y): -3.158 0.275 ----- -0.238 0.299 -0.526 RESID 52 (Y): 0.406 -0.008 ----- 1.426 -0.838 0.151 RESID 53 (L): -1.069 0.062 ----- -0.191 -1.280 -0.444 RESID 54 (N): 6.068 0.061 ----- 0.024 0.840 0.202 RESID 55 (T): 0.069 0.083 ----- 0.035 4.675 -0.048 RESID 56 (P): ----- 0.112 ----- 0.492 0.054 ----- RESID 57 (L): 1.590 -0.152 ----- 1.503 0.071 1.206 RESID 58 (E): 4.574 0.448 ----- -0.540 1.145 0.370 RESID 59 (D): 0.129 0.177 ----- 0.050 -0.053 0.122 RESID 60 (I): 1.851 -0.163 ----- 0.628 0.938 0.660 RESID 61 (F): -0.057 -0.329 ----- 0.483 0.638 -0.279 RESID 62 (Q): -2.404 0.218 ----- 0.629 0.106 -0.296 RESID 63 (W): -2.408 0.401 ----- -1.130 1.663 0.430 RESID 64 (Q): -1.751 -0.115 ----- -1.422 1.504 -0.474 RESID 65 (P): ----- 0.832 ----- -1.762 -0.103 ----- DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 61 Average Difference: 0.023 +/- 3.457 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 65 Average Difference: -0.076 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 64 Average Difference: -0.141 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 63 Average Difference: -0.433 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 61 Average Difference: 0.027 +/- 0.456 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.175 2.555 RESID 2 (I): HA 4.987 4.987 4.840 0.147 RESID 2 (I): CA 60.330 60.330 60.568 -0.238 RESID 2 (I): CB 39.577 39.577 39.064 0.513 RESID 2 (I): H 8.813 8.813 8.377 0.436 RESID 3 (I): N 129.451 129.451 128.186 1.265 RESID 3 (I): HA 4.314 4.314 4.267 0.047 RESID 3 (I): CA 60.712 60.712 58.878 1.834 RESID 3 (I): CB 38.857 38.857 37.725 1.132 RESID 3 (I): H 9.355 9.355 9.184 0.171 RESID 4 (N): N 124.242 124.242 126.249 -2.007 RESID 4 (N): HA 5.450 5.450 4.983 0.467 RESID 4 (N): CA 51.740 51.740 52.054 -0.314 RESID 4 (N): CB 41.558 41.558 39.569 1.988 RESID 4 (N): H 8.823 8.823 8.831 -0.008 RESID 5 (N): N 121.916 121.916 123.819 -1.903 RESID 5 (N): HA 5.380 5.380 4.843 0.537 RESID 5 (N): CA 52.021 52.021 52.331 -0.310 RESID 5 (N): CB 40.137 40.137 39.021 1.116 RESID 5 (N): H 9.356 9.356 9.029 0.327 RESID 6 (L): N 120.873 120.873 122.993 -2.120 RESID 6 (L): HA 3.742 3.742 3.803 -0.061 RESID 6 (L): CA 60.105 60.105 59.322 0.783 RESID 6 (L): CB 41.355 41.355 41.618 -0.263 RESID 6 (L): H 8.419 8.419 9.160 -0.741 RESID 7 (K): N 118.232 118.232 118.239 -0.007 RESID 7 (K): HA 3.885 3.885 3.925 -0.040 RESID 7 (K): CA 60.857 60.857 59.499 1.358 RESID 7 (K): CB 32.853 32.853 31.386 1.467 RESID 7 (K): H 8.820 8.820 8.403 0.417 RESID 8 (L): N 116.679 116.679 120.698 -4.019 RESID 8 (L): HA 4.114 4.114 4.048 0.066 RESID 8 (L): CA 58.218 58.218 57.275 0.943 RESID 8 (L): CB 42.578 42.578 41.888 0.690 RESID 8 (L): H 7.443 7.443 7.615 -0.172 RESID 9 (I): N 119.043 119.043 119.298 -0.255 RESID 9 (I): HA 3.779 3.779 3.527 0.252 RESID 9 (I): CA 63.406 63.406 65.836 -2.430 RESID 9 (I): CB 36.925 36.925 37.702 -0.777 RESID 9 (I): H 8.133 8.133 8.805 -0.672 RESID 10 (R): N 120.200 120.200 120.751 -0.551 RESID 10 (R): HA 3.842 3.842 3.827 0.015 RESID 10 (R): CA 61.277 61.277 60.192 1.085 RESID 10 (R): CB 29.034 29.034 30.075 -1.041 RESID 10 (R): H 9.128 9.128 8.931 0.197 RESID 11 (E): N 116.457 116.457 118.466 -2.009 RESID 11 (E): HA 4.114 4.114 4.027 0.087 RESID 11 (E): CA 59.936 59.936 59.192 0.744 RESID 11 (E): CB 29.464 29.464 28.951 0.513 RESID 11 (E): H 8.555 8.555 8.166 0.389 RESID 12 (K): N 122.500 122.500 120.704 1.796 RESID 12 (K): HA 4.163 4.163 3.998 0.165 RESID 12 (K): CA 59.966 59.966 59.436 0.530 RESID 12 (K): CB 32.548 32.548 32.425 0.123 RESID 12 (K): H 8.169 8.169 7.904 0.265 RESID 13 (K): N 116.690 116.690 118.113 -1.423 RESID 13 (K): HA 4.265 4.265 4.198 0.067 RESID 13 (K): CA 55.620 55.620 56.904 -1.284 RESID 13 (K): CB 32.099 32.099 32.634 -0.535 RESID 13 (K): H 7.748 7.748 8.300 -0.552 RESID 14 (K): N 115.251 115.251 113.768 1.483 RESID 14 (K): HA 3.914 3.914 3.873 0.040 RESID 14 (K): CA 57.467 57.467 57.244 0.223 RESID 14 (K): CB 28.915 28.915 30.562 -1.647 RESID 14 (K): H 7.978 7.978 8.455 -0.477 RESID 15 (I): N 118.640 118.640 120.412 -1.772 RESID 15 (I): HA 4.567 4.567 4.409 0.158 RESID 15 (I): CA 59.621 59.621 58.814 0.807 RESID 15 (I): CB 41.173 41.173 40.886 0.287 RESID 15 (I): H 7.508 7.508 7.662 -0.154 RESID 16 (S): N 124.827 124.827 123.437 1.390 RESID 16 (S): HA 4.559 4.559 4.651 -0.092 RESID 16 (S): CA 57.422 57.422 58.005 -0.583 RESID 16 (S): CB 65.249 65.249 64.724 0.525 RESID 16 (S): H 9.220 9.220 9.867 -0.647 RESID 17 (Q): N 120.457 120.457 123.356 -2.899 RESID 17 (Q): HA 3.751 3.751 4.002 -0.251 RESID 17 (Q): CA 61.277 61.277 59.405 1.872 RESID 17 (Q): CB 29.601 29.601 28.027 1.574 RESID 17 (Q): H 9.364 9.364 8.910 0.454 RESID 18 (S): N 112.796 112.796 116.314 -3.518 RESID 18 (S): HA 4.739 4.739 4.068 0.671 RESID 18 (S): CA 63.145 63.145 61.438 1.707 RESID 18 (S): CB 65.724 65.724 62.560 3.164 RESID 18 (S): H 8.680 8.680 8.625 0.055 RESID 19 (E): N 124.363 124.363 121.828 2.535 RESID 19 (E): HA 4.070 4.070 4.090 -0.020 RESID 19 (E): CA 59.310 59.310 58.535 0.775 RESID 19 (E): CB 30.191 30.191 29.390 0.801 RESID 19 (E): H 8.145 8.145 7.663 0.482 RESID 20 (L): N 119.741 119.741 121.982 -2.241 RESID 20 (L): HA 4.100 4.100 3.928 0.172 RESID 20 (L): CA 58.107 58.107 57.717 0.390 RESID 20 (L): CB 41.555 41.555 41.547 0.008 RESID 20 (L): H 8.161 8.161 8.153 0.008 RESID 21 (A): N 119.970 119.970 121.569 -1.599 RESID 21 (A): HA 3.689 3.689 3.876 -0.187 RESID 21 (A): CA 55.820 55.820 55.259 0.561 RESID 21 (A): CB 17.398 17.398 17.921 -0.523 RESID 21 (A): H 8.436 8.436 8.812 -0.376 RESID 22 (A): N 117.873 117.873 120.707 -2.834 RESID 22 (A): HA 4.204 4.204 3.982 0.222 RESID 22 (A): CA 55.061 55.061 54.674 0.387 RESID 22 (A): CB 18.235 18.235 18.463 -0.228 RESID 22 (A): H 7.709 7.709 7.514 0.195 RESID 23 (L): N 118.771 118.771 118.749 0.022 RESID 23 (L): HA 3.915 3.915 3.409 0.506 RESID 23 (L): CA 57.650 57.650 56.989 0.661 RESID 23 (L): CB 41.934 41.934 41.056 0.878 RESID 23 (L): H 7.543 7.543 7.352 0.191 RESID 24 (L): N 114.703 114.703 116.943 -2.240 RESID 24 (L): HA 4.262 4.262 4.182 0.080 RESID 24 (L): CA 55.851 55.851 56.699 -0.848 RESID 24 (L): CB 43.983 43.983 41.971 2.012 RESID 24 (L): H 7.430 7.430 8.421 -0.991 RESID 25 (E): N 115.450 115.450 114.201 1.249 RESID 25 (E): HA 3.906 3.906 4.028 -0.122 RESID 25 (E): CA 57.786 57.786 57.215 0.571 RESID 25 (E): CB 27.543 27.543 27.680 -0.137 RESID 25 (E): H 7.987 7.987 8.135 -0.148 RESID 26 (V): N 110.029 110.029 112.656 -2.627 RESID 26 (V): HA 4.840 4.840 4.642 0.198 RESID 26 (V): CA 58.831 58.831 59.163 -0.332 RESID 26 (V): CB 35.589 35.589 35.238 0.351 RESID 26 (V): H 7.908 7.908 8.004 -0.096 RESID 27 (S): N 114.372 114.372 116.240 -1.868 RESID 27 (S): HA 4.761 4.761 4.581 0.180 RESID 27 (S): CA 56.661 56.661 57.908 -1.247 RESID 27 (S): CB 62.712 62.712 64.894 -2.182 RESID 27 (S): H 8.401 8.401 8.099 0.302 RESID 28 (R): N 115.199 115.199 122.066 -6.867 RESID 28 (R): HA 3.730 3.730 4.025 -0.295 RESID 28 (R): CA 60.378 60.378 60.582 -0.204 RESID 28 (R): CB 29.600 29.600 29.912 -0.312 RESID 28 (R): H 8.150 8.150 9.047 -0.897 RESID 29 (Q): N 117.559 117.559 118.097 -0.538 RESID 29 (Q): HA 4.112 4.112 4.111 0.001 RESID 29 (Q): CA 59.635 59.635 59.529 0.106 RESID 29 (Q): CB 28.118 28.118 28.280 -0.162 RESID 29 (Q): H 8.674 8.674 8.814 -0.140 RESID 30 (T): N 119.900 119.900 117.919 1.981 RESID 30 (T): HA 4.373 4.373 4.279 0.094 RESID 30 (T): CA 68.235 68.235 66.562 1.673 RESID 30 (T): CB 66.938 66.938 68.883 -1.945 RESID 30 (T): H 7.995 7.995 8.104 -0.109 RESID 31 (I): N 119.083 119.083 122.991 -3.908 RESID 31 (I): HA 3.744 3.744 3.726 0.018 RESID 31 (I): CA 62.316 62.316 63.850 -1.534 RESID 31 (I): CB 35.627 35.627 36.513 -0.886 RESID 31 (I): H 7.118 7.118 8.476 -1.358 RESID 32 (N): N 118.406 118.406 119.200 -0.794 RESID 32 (N): HA 4.326 4.326 4.428 -0.102 RESID 32 (N): CA 57.617 57.617 57.220 0.397 RESID 32 (N): CB 39.496 39.496 38.351 1.145 RESID 32 (N): H 8.533 8.533 9.236 -0.703 RESID 33 (G): N 125.014 125.014 109.257 15.757 RESID 33 (G): CA 47.690 47.690 47.202 0.488 RESID 33 (G): H 8.477 8.477 8.741 -0.264 RESID 34 (I): N 122.677 122.677 123.087 -0.410 RESID 34 (I): HA 4.257 4.257 3.732 0.525 RESID 34 (I): CA 65.252 65.252 64.448 0.804 RESID 34 (I): CB 38.836 38.836 38.017 0.819 RESID 34 (I): H 8.178 8.178 7.638 0.540 RESID 35 (E): N 120.928 120.928 119.830 1.098 RESID 35 (E): HA 4.163 4.163 4.050 0.113 RESID 35 (E): CA 60.330 60.330 58.850 1.480 RESID 35 (E): CB 29.402 29.402 29.639 -0.237 RESID 35 (E): H 8.537 8.537 8.637 -0.100 RESID 36 (K): N 116.174 116.174 115.703 0.471 RESID 36 (K): HA 4.470 4.470 4.325 0.145 RESID 36 (K): CA 56.029 56.029 54.738 1.291 RESID 36 (K): CB 32.489 32.489 31.826 0.663 RESID 36 (K): H 7.978 7.978 8.389 -0.411 RESID 37 (N): N 114.939 114.939 114.860 0.079 RESID 37 (N): HA 4.668 4.668 4.370 0.298 RESID 37 (N): CA 55.052 55.052 54.220 0.832 RESID 37 (N): CB 37.529 37.529 37.029 0.500 RESID 37 (N): H 8.150 8.150 8.051 0.099 RESID 38 (K): N 115.469 115.469 117.156 -1.687 RESID 38 (K): HA 4.385 4.385 4.088 0.297 RESID 38 (K): CA 56.760 56.760 58.683 -1.923 RESID 38 (K): CB 33.593 33.593 33.156 0.437 RESID 38 (K): H 8.586 8.586 8.238 0.348 RESID 39 (Y): N 117.011 117.011 112.969 4.042 RESID 39 (Y): HA 4.619 4.619 4.737 -0.118 RESID 39 (Y): CA 56.000 56.000 55.507 0.493 RESID 39 (Y): CB 40.453 40.453 39.106 1.347 RESID 39 (Y): H 7.028 7.028 7.065 -0.037 RESID 40 (N): N 123.592 123.592 119.382 4.210 RESID 40 (N): HA 5.181 5.181 4.978 0.203 RESID 40 (N): CA 50.235 50.235 49.899 0.336 RESID 40 (N): CB 39.026 39.026 39.490 -0.464 RESID 40 (N): H 8.618 8.618 8.577 0.041 RESID 41 (P): HA 3.764 3.764 4.568 -0.804 RESID 41 (P): CA 63.048 63.048 62.586 0.462 RESID 41 (P): CB 32.133 32.133 32.337 -0.204 RESID 42 (S): N 125.240 125.240 115.085 10.155 RESID 42 (S): HA 4.530 4.530 4.245 0.285 RESID 42 (S): CA 58.052 58.052 57.976 0.076 RESID 42 (S): CB 64.643 64.643 63.780 0.863 RESID 42 (S): H 7.798 7.798 8.128 -0.330 RESID 43 (L): N 121.149 121.149 123.669 -2.520 RESID 43 (L): HA 3.865 3.865 4.017 -0.152 RESID 43 (L): CA 58.851 58.851 58.425 0.426 RESID 43 (L): CB 41.406 41.406 41.601 -0.195 RESID 43 (L): H 9.134 9.134 8.640 0.494 RESID 44 (Q): N 115.817 115.817 118.960 -3.143 RESID 44 (Q): HA 3.692 3.692 4.112 -0.420 RESID 44 (Q): CA 60.645 60.645 59.269 1.376 RESID 44 (Q): CB 28.800 28.800 28.365 0.435 RESID 44 (Q): H 8.743 8.743 8.609 0.134 RESID 45 (L): N 119.397 119.397 118.946 0.451 RESID 45 (L): HA 3.888 3.888 4.080 -0.192 RESID 45 (L): CA 55.056 55.056 57.832 -2.776 RESID 45 (L): CB 41.177 41.177 40.611 0.566 RESID 45 (L): H 7.895 7.895 8.122 -0.227 RESID 46 (A): N 120.694 120.694 122.515 -1.821 RESID 46 (A): HA 3.992 3.992 3.942 0.050 RESID 46 (A): CA 56.078 56.078 55.234 0.844 RESID 46 (A): CB 19.953 19.953 18.201 1.752 RESID 46 (A): H 8.437 8.437 8.246 0.191 RESID 47 (L): N 116.298 116.298 118.924 -2.626 RESID 47 (L): HA 4.155 4.155 3.897 0.258 RESID 47 (L): CA 58.051 58.051 58.074 -0.023 RESID 47 (L): CB 42.583 42.583 41.639 0.944 RESID 47 (L): H 8.552 8.552 8.444 0.108 RESID 48 (K): N 120.836 120.836 119.800 1.036 RESID 48 (K): HA 3.523 3.523 4.045 -0.522 RESID 48 (K): CA 60.462 60.462 60.239 0.224 RESID 48 (K): CB 33.135 33.135 32.546 0.589 RESID 48 (K): H 7.863 7.863 8.755 -0.892 RESID 49 (I): N 120.259 120.259 120.136 0.123 RESID 49 (I): HA 3.564 3.564 3.820 -0.256 RESID 49 (I): CA 67.534 67.534 65.719 1.815 RESID 49 (I): CB 38.203 38.203 37.905 0.298 RESID 49 (I): H 8.621 8.621 8.253 0.368 RESID 50 (A): N 120.672 120.672 123.788 -3.116 RESID 50 (A): HA 4.019 4.019 4.221 -0.202 RESID 50 (A): CA 56.007 56.007 55.131 0.876 RESID 50 (A): CB 18.555 18.555 18.389 0.166 RESID 50 (A): H 8.033 8.033 8.279 -0.246 RESID 51 (Y): N 117.393 117.393 120.222 -2.829 RESID 51 (Y): HA 4.306 4.306 4.052 0.254 RESID 51 (Y): CA 61.927 61.927 62.239 -0.312 RESID 51 (Y): CB 38.773 38.773 38.547 0.226 RESID 51 (Y): H 8.108 8.108 8.613 -0.505 RESID 52 (Y): N 118.419 118.419 118.783 -0.364 RESID 52 (Y): HA 4.290 4.290 4.313 -0.023 RESID 52 (Y): CA 63.165 63.165 62.018 1.147 RESID 52 (Y): CB 38.028 38.028 38.901 -0.873 RESID 52 (Y): H 8.891 8.891 8.785 0.106 RESID 53 (L): N 115.657 115.657 117.124 -1.467 RESID 53 (L): HA 4.470 4.470 4.554 -0.084 RESID 53 (L): CA 54.620 54.620 54.517 0.103 RESID 53 (L): CB 40.646 40.646 41.691 -1.045 RESID 53 (L): H 8.182 8.182 8.752 -0.570 RESID 54 (N): N 122.127 122.127 115.960 6.167 RESID 54 (N): HA 4.408 4.408 4.267 0.141 RESID 54 (N): CA 54.168 54.168 54.364 -0.196 RESID 54 (N): CB 38.167 38.167 36.336 1.831 RESID 54 (N): H 8.048 8.048 7.838 0.210 RESID 55 (T): N 115.087 115.087 114.734 0.353 RESID 55 (T): HA 4.902 4.902 4.799 0.103 RESID 55 (T): CA 60.449 60.449 60.064 0.385 RESID 55 (T): CB 75.269 75.269 70.209 5.060 RESID 55 (T): H 8.134 8.134 8.023 0.111 RESID 56 (P): HA 4.589 4.589 4.487 0.102 RESID 56 (P): CA 63.145 63.145 62.819 0.326 RESID 56 (P): CB 32.481 32.481 32.371 0.110 RESID 57 (L): N 127.729 127.729 126.408 1.321 RESID 57 (L): HA 3.990 3.990 4.157 -0.167 RESID 57 (L): CA 60.498 60.498 58.650 1.848 RESID 57 (L): CB 42.043 42.043 42.277 -0.234 RESID 57 (L): H 9.788 9.788 8.582 1.206 RESID 58 (E): N 123.764 123.764 119.317 4.447 RESID 58 (E): HA 4.834 4.834 4.403 0.431 RESID 58 (E): CA 59.038 59.038 58.769 0.269 RESID 58 (E): CB 29.608 29.608 28.912 0.696 RESID 58 (E): H 9.188 9.188 8.661 0.527 RESID 59 (D): N 117.867 117.867 116.671 1.196 RESID 59 (D): HA 4.601 4.601 4.388 0.213 RESID 59 (D): CA 56.173 56.173 56.376 -0.203 RESID 59 (D): CB 40.541 40.541 40.657 -0.116 RESID 59 (D): H 7.910 7.910 8.264 -0.354 RESID 60 (I): N 119.503 119.503 116.927 2.576 RESID 60 (I): HA 3.511 3.511 3.702 -0.191 RESID 60 (I): CA 64.347 64.347 63.538 0.809 RESID 60 (I): CB 39.966 39.966 38.631 1.335 RESID 60 (I): H 8.104 8.104 7.127 0.977 RESID 61 (F): N 116.398 116.398 117.785 -1.387 RESID 61 (F): HA 5.460 5.460 5.488 -0.028 RESID 61 (F): CA 56.008 56.008 55.819 0.189 RESID 61 (F): CB 42.831 42.831 40.329 2.502 RESID 61 (F): H 8.463 8.463 8.863 -0.400 RESID 62 (Q): N 117.212 117.212 121.539 -4.327 RESID 62 (Q): HA 5.001 5.001 4.833 0.168 RESID 62 (Q): CA 54.579 54.579 53.752 0.827 RESID 62 (Q): CB 32.378 32.378 31.504 0.874 RESID 62 (Q): H 8.572 8.572 9.092 -0.520 RESID 63 (W): N 125.622 125.622 129.509 -3.887 RESID 63 (W): HA 5.176 5.176 4.888 0.288 RESID 63 (W): CA 57.152 57.152 57.720 -0.568 RESID 63 (W): CB 31.254 31.254 29.848 1.406 RESID 63 (W): H 9.278 9.278 8.960 0.318 RESID 64 (Q): N 126.649 126.649 128.083 -1.434 RESID 64 (Q): HA 4.206 4.206 4.552 -0.346 RESID 64 (Q): CA 51.887 51.887 52.904 -1.017 RESID 64 (Q): CB 31.164 31.164 29.700 1.464 RESID 64 (Q): H 7.841 7.841 8.714 -0.873 RESID 65 (P): HA 4.606 4.606 3.934 0.672 RESID 65 (P): CA 62.102 62.102 62.458 -0.356 RESID 65 (P): CB 32.050 32.050 32.194 -0.144 N HA C CA CB H RESID 3 (I): 1.265 0.047 ----- 1.834 1.132 0.171 RESID 4 (N): -2.007 0.467 ----- -0.314 1.988 -0.008 RESID 5 (N): -1.903 0.537 ----- -0.310 1.116 0.327 RESID 6 (L): -2.120 -0.061 ----- 0.783 -0.263 -0.741 RESID 7 (K): -0.007 -0.040 ----- 1.358 1.467 0.417 RESID 8 (L): -4.019 0.066 ----- 0.943 0.690 -0.172 RESID 9 (I): -0.255 0.252 ----- -2.430 -0.777 -0.672 RESID 10 (R): -0.551 0.015 ----- 1.085 -1.041 0.197 RESID 11 (E): -2.009 0.087 ----- 0.744 0.513 0.389 RESID 12 (K): 1.796 0.165 ----- 0.530 0.123 0.265 RESID 13 (K): -1.423 0.067 ----- -1.284 -0.535 -0.552 RESID 14 (K): 1.483 0.040 ----- 0.223 -1.647 -0.477 RESID 15 (I): -1.772 0.158 ----- 0.807 0.287 -0.154 RESID 16 (S): 1.390 -0.092 ----- -0.583 0.525 -0.647 RESID 17 (Q): -2.899 -0.251 ----- 1.872 1.574 0.454 RESID 18 (S): -3.518 0.671 ----- 1.707 3.164 0.055 RESID 19 (E): 2.535 -0.020 ----- 0.775 0.801 0.482 RESID 20 (L): -2.241 0.172 ----- 0.390 0.008 0.008 RESID 21 (A): -1.599 -0.187 ----- 0.561 -0.523 -0.376 RESID 22 (A): -2.834 0.222 ----- 0.387 -0.228 0.195 RESID 23 (L): 0.022 0.506 ----- 0.661 0.878 0.191 RESID 24 (L): -2.240 0.080 ----- -0.848 2.012 -0.991 RESID 25 (E): 1.249 -0.122 ----- 0.571 -0.137 -0.148 RESID 26 (V): -2.627 0.198 ----- -0.332 0.351 -0.096 RESID 27 (S): -1.868 0.180 ----- -1.247 -2.182 0.302 RESID 28 (R): -6.867 -0.295 ----- -0.204 -0.312 -0.897 RESID 29 (Q): -0.538 0.001 ----- 0.106 -0.162 -0.140 RESID 30 (T): 1.981 0.094 ----- 1.673 -1.945 -0.109 RESID 31 (I): -3.908 0.018 ----- -1.534 -0.886 -1.358 RESID 32 (N): -0.794 -0.102 ----- 0.397 1.145 -0.703 RESID 33 (G): 15.757 ----- ----- 0.488 ----- -0.264 RESID 34 (I): -0.410 0.525 ----- 0.804 0.819 0.540 RESID 35 (E): 1.098 0.113 ----- 1.480 -0.237 -0.100 RESID 36 (K): 0.471 0.145 ----- 1.291 0.663 -0.411 RESID 37 (N): 0.079 0.298 ----- 0.832 0.500 0.099 RESID 38 (K): -1.687 0.297 ----- -1.923 0.437 0.348 RESID 39 (Y): 4.042 -0.118 ----- 0.493 1.347 -0.037 RESID 40 (N): 4.210 0.203 ----- 0.336 -0.464 0.041 RESID 41 (P): ----- -0.804 ----- 0.462 -0.204 ----- RESID 42 (S): 10.155 0.285 ----- 0.076 0.863 -0.330 RESID 43 (L): -2.520 -0.152 ----- 0.426 -0.195 0.494 RESID 44 (Q): -3.143 -0.420 ----- 1.376 0.435 0.134 RESID 45 (L): 0.451 -0.192 ----- -2.776 0.566 -0.227 RESID 46 (A): -1.821 0.050 ----- 0.844 1.752 0.191 RESID 47 (L): -2.626 0.258 ----- -0.023 0.944 0.108 RESID 48 (K): 1.036 -0.522 ----- 0.224 0.589 -0.892 RESID 49 (I): 0.123 -0.256 ----- 1.815 0.298 0.368 RESID 50 (A): -3.116 -0.202 ----- 0.876 0.166 -0.246 RESID 51 (Y): -2.829 0.254 ----- -0.312 0.226 -0.505 RESID 52 (Y): -0.364 -0.023 ----- 1.147 -0.873 0.106 RESID 53 (L): -1.467 -0.084 ----- 0.103 -1.045 -0.570 RESID 54 (N): 6.167 0.141 ----- -0.196 1.831 0.210 RESID 55 (T): 0.353 0.103 ----- 0.385 5.060 0.111 RESID 56 (P): ----- 0.102 ----- 0.326 0.110 ----- RESID 57 (L): 1.321 -0.167 ----- 1.848 -0.234 1.206 RESID 58 (E): 4.447 0.431 ----- 0.269 0.696 0.527 RESID 59 (D): 1.196 0.213 ----- -0.203 -0.116 -0.354 RESID 60 (I): 2.576 -0.191 ----- 0.809 1.335 0.977 RESID 61 (F): -1.387 -0.028 ----- 0.189 2.502 -0.400 RESID 62 (Q): -4.327 0.168 ----- 0.827 0.874 -0.520 RESID 63 (W): -3.887 0.288 ----- -0.568 1.406 0.318 RESID 64 (Q): -1.434 -0.346 ----- -1.017 1.464 -0.873 RESID 65 (P): ----- 0.672 ----- -0.356 -0.144 ----- DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 61 Average Difference: 0.185 +/- 3.468 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 65 Average Difference: -0.066 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 64 Average Difference: -0.288 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 63 Average Difference: -0.461 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 61 Average Difference: 0.071 +/- 0.488 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 120.632 3.098 RESID 2 (I): HA 4.987 4.987 4.926 0.061 RESID 2 (I): CA 60.330 60.330 60.105 0.225 RESID 2 (I): CB 39.577 39.577 39.438 0.139 RESID 2 (I): H 8.813 8.813 7.867 0.946 RESID 3 (I): N 129.451 129.451 128.690 0.761 RESID 3 (I): HA 4.314 4.314 4.246 0.068 RESID 3 (I): CA 60.712 60.712 59.027 1.685 RESID 3 (I): CB 38.857 38.857 37.423 1.434 RESID 3 (I): H 9.355 9.355 9.224 0.131 RESID 4 (N): N 124.242 124.242 126.099 -1.857 RESID 4 (N): HA 5.450 5.450 5.186 0.264 RESID 4 (N): CA 51.740 51.740 52.164 -0.424 RESID 4 (N): CB 41.558 41.558 39.927 1.631 RESID 4 (N): H 8.823 8.823 8.845 -0.022 RESID 5 (N): N 121.916 121.916 123.338 -1.422 RESID 5 (N): HA 5.380 5.380 4.845 0.535 RESID 5 (N): CA 52.021 52.021 53.525 -1.504 RESID 5 (N): CB 40.137 40.137 39.520 0.617 RESID 5 (N): H 9.356 9.356 9.064 0.292 RESID 6 (L): N 120.873 120.873 123.036 -2.163 RESID 6 (L): HA 3.742 3.742 3.844 -0.102 RESID 6 (L): CA 60.105 60.105 58.908 1.197 RESID 6 (L): CB 41.355 41.355 41.536 -0.181 RESID 6 (L): H 8.419 8.419 9.268 -0.849 RESID 7 (K): N 118.232 118.232 117.791 0.441 RESID 7 (K): HA 3.885 3.885 3.994 -0.109 RESID 7 (K): CA 60.857 60.857 59.304 1.553 RESID 7 (K): CB 32.853 32.853 31.264 1.589 RESID 7 (K): H 8.820 8.820 8.288 0.532 RESID 8 (L): N 116.679 116.679 120.543 -3.864 RESID 8 (L): HA 4.114 4.114 4.056 0.058 RESID 8 (L): CA 58.218 58.218 57.255 0.963 RESID 8 (L): CB 42.578 42.578 41.908 0.670 RESID 8 (L): H 7.443 7.443 7.624 -0.181 RESID 9 (I): N 119.043 119.043 119.186 -0.143 RESID 9 (I): HA 3.779 3.779 3.542 0.237 RESID 9 (I): CA 63.406 63.406 65.462 -2.056 RESID 9 (I): CB 36.925 36.925 37.576 -0.651 RESID 9 (I): H 8.133 8.133 8.717 -0.584 RESID 10 (R): N 120.200 120.200 120.573 -0.373 RESID 10 (R): HA 3.842 3.842 3.894 -0.052 RESID 10 (R): CA 61.277 61.277 60.201 1.076 RESID 10 (R): CB 29.034 29.034 30.090 -1.056 RESID 10 (R): H 9.128 9.128 8.946 0.182 RESID 11 (E): N 116.457 116.457 117.974 -1.517 RESID 11 (E): HA 4.114 4.114 4.096 0.018 RESID 11 (E): CA 59.936 59.936 58.657 1.280 RESID 11 (E): CB 29.464 29.464 29.093 0.371 RESID 11 (E): H 8.555 8.555 7.895 0.660 RESID 12 (K): N 122.500 122.500 120.596 1.904 RESID 12 (K): HA 4.163 4.163 4.006 0.157 RESID 12 (K): CA 59.966 59.966 59.401 0.565 RESID 12 (K): CB 32.548 32.548 32.445 0.103 RESID 12 (K): H 8.169 8.169 7.916 0.253 RESID 13 (K): N 116.690 116.690 118.092 -1.402 RESID 13 (K): HA 4.265 4.265 4.156 0.109 RESID 13 (K): CA 55.620 55.620 57.331 -1.711 RESID 13 (K): CB 32.099 32.099 32.483 -0.383 RESID 13 (K): H 7.748 7.748 8.430 -0.682 RESID 14 (K): N 115.251 115.251 112.166 3.085 RESID 14 (K): HA 3.914 3.914 3.944 -0.030 RESID 14 (K): CA 57.467 57.467 57.047 0.420 RESID 14 (K): CB 28.915 28.915 30.051 -1.136 RESID 14 (K): H 7.978 7.978 8.336 -0.358 RESID 15 (I): N 118.640 118.640 120.682 -2.042 RESID 15 (I): HA 4.567 4.567 4.354 0.213 RESID 15 (I): CA 59.621 59.621 59.107 0.514 RESID 15 (I): CB 41.173 41.173 40.137 1.036 RESID 15 (I): H 7.508 7.508 7.799 -0.291 RESID 16 (S): N 124.827 124.827 122.611 2.216 RESID 16 (S): HA 4.559 4.559 4.709 -0.150 RESID 16 (S): CA 57.422 57.422 58.640 -1.218 RESID 16 (S): CB 65.249 65.249 63.880 1.369 RESID 16 (S): H 9.220 9.220 9.877 -0.657 RESID 17 (Q): N 120.457 120.457 124.865 -4.408 RESID 17 (Q): HA 3.751 3.751 3.909 -0.158 RESID 17 (Q): CA 61.277 61.277 59.478 1.799 RESID 17 (Q): CB 29.601 29.601 28.043 1.558 RESID 17 (Q): H 9.364 9.364 9.013 0.351 RESID 18 (S): N 112.796 112.796 115.963 -3.167 RESID 18 (S): HA 4.739 4.739 4.078 0.661 RESID 18 (S): CA 63.145 63.145 61.446 1.699 RESID 18 (S): CB 65.724 65.724 62.523 3.201 RESID 18 (S): H 8.680 8.680 8.713 -0.033 RESID 19 (E): N 124.363 124.363 121.394 2.969 RESID 19 (E): HA 4.070 4.070 4.160 -0.090 RESID 19 (E): CA 59.310 59.310 58.296 1.014 RESID 19 (E): CB 30.191 30.191 29.345 0.846 RESID 19 (E): H 8.145 8.145 7.624 0.521 RESID 20 (L): N 119.741 119.741 122.465 -2.724 RESID 20 (L): HA 4.100 4.100 3.944 0.156 RESID 20 (L): CA 58.107 58.107 57.831 0.276 RESID 20 (L): CB 41.555 41.555 41.481 0.074 RESID 20 (L): H 8.161 8.161 8.439 -0.278 RESID 21 (A): N 119.970 119.970 121.099 -1.129 RESID 21 (A): HA 3.689 3.689 3.932 -0.243 RESID 21 (A): CA 55.820 55.820 55.177 0.643 RESID 21 (A): CB 17.398 17.398 17.930 -0.532 RESID 21 (A): H 8.436 8.436 8.832 -0.396 RESID 22 (A): N 117.873 117.873 121.460 -3.587 RESID 22 (A): HA 4.204 4.204 3.985 0.219 RESID 22 (A): CA 55.061 55.061 54.690 0.372 RESID 22 (A): CB 18.235 18.235 18.409 -0.174 RESID 22 (A): H 7.709 7.709 7.431 0.278 RESID 23 (L): N 118.771 118.771 118.373 0.398 RESID 23 (L): HA 3.915 3.915 3.514 0.401 RESID 23 (L): CA 57.650 57.650 56.886 0.764 RESID 23 (L): CB 41.934 41.934 41.346 0.588 RESID 23 (L): H 7.543 7.543 7.730 -0.187 RESID 24 (L): N 114.703 114.703 115.449 -0.746 RESID 24 (L): HA 4.262 4.262 4.176 0.086 RESID 24 (L): CA 55.851 55.851 56.715 -0.864 RESID 24 (L): CB 43.983 43.983 42.385 1.598 RESID 24 (L): H 7.430 7.430 8.169 -0.739 RESID 25 (E): N 115.450 115.450 113.761 1.689 RESID 25 (E): HA 3.906 3.906 4.032 -0.126 RESID 25 (E): CA 57.786 57.786 57.056 0.730 RESID 25 (E): CB 27.543 27.543 27.593 -0.050 RESID 25 (E): H 7.987 7.987 8.168 -0.181 RESID 26 (V): N 110.029 110.029 113.389 -3.360 RESID 26 (V): HA 4.840 4.840 4.814 0.026 RESID 26 (V): CA 58.831 58.831 59.163 -0.333 RESID 26 (V): CB 35.589 35.589 35.015 0.574 RESID 26 (V): H 7.908 7.908 8.027 -0.119 RESID 27 (S): N 114.372 114.372 114.919 -0.547 RESID 27 (S): HA 4.761 4.761 4.595 0.166 RESID 27 (S): CA 56.661 56.661 56.617 0.044 RESID 27 (S): CB 62.712 62.712 64.267 -1.555 RESID 27 (S): H 8.401 8.401 8.341 0.060 RESID 28 (R): N 115.199 115.199 123.267 -8.068 RESID 28 (R): HA 3.730 3.730 4.031 -0.301 RESID 28 (R): CA 60.378 60.378 60.332 0.046 RESID 28 (R): CB 29.600 29.600 30.259 -0.658 RESID 28 (R): H 8.150 8.150 8.930 -0.780 RESID 29 (Q): N 117.559 117.559 118.287 -0.728 RESID 29 (Q): HA 4.112 4.112 4.077 0.035 RESID 29 (Q): CA 59.635 59.635 59.038 0.597 RESID 29 (Q): CB 28.118 28.118 28.403 -0.285 RESID 29 (Q): H 8.674 8.674 8.005 0.669 RESID 30 (T): N 119.900 119.900 116.962 2.938 RESID 30 (T): HA 4.373 4.373 4.316 0.057 RESID 30 (T): CA 68.235 68.235 65.840 2.395 RESID 30 (T): CB 66.938 66.938 68.760 -1.822 RESID 30 (T): H 7.995 7.995 7.748 0.247 RESID 31 (I): N 119.083 119.083 122.225 -3.142 RESID 31 (I): HA 3.744 3.744 3.718 0.026 RESID 31 (I): CA 62.316 62.316 63.687 -1.371 RESID 31 (I): CB 35.627 35.627 36.491 -0.864 RESID 31 (I): H 7.118 7.118 7.454 -0.336 RESID 32 (N): N 118.406 118.406 119.171 -0.765 RESID 32 (N): HA 4.326 4.326 4.452 -0.126 RESID 32 (N): CA 57.617 57.617 56.894 0.723 RESID 32 (N): CB 39.496 39.496 38.308 1.188 RESID 32 (N): H 8.533 8.533 9.179 -0.646 RESID 33 (G): N 125.014 125.014 109.272 15.742 RESID 33 (G): CA 47.690 47.690 46.809 0.881 RESID 33 (G): H 8.477 8.477 8.663 -0.186 RESID 34 (I): N 122.677 122.677 123.170 -0.493 RESID 34 (I): HA 4.257 4.257 3.848 0.409 RESID 34 (I): CA 65.252 65.252 64.739 0.513 RESID 34 (I): CB 38.836 38.836 38.147 0.689 RESID 34 (I): H 8.178 8.178 8.150 0.028 RESID 35 (E): N 120.928 120.928 119.649 1.279 RESID 35 (E): HA 4.163 4.163 4.067 0.096 RESID 35 (E): CA 60.330 60.330 58.928 1.402 RESID 35 (E): CB 29.402 29.402 29.719 -0.317 RESID 35 (E): H 8.537 8.537 8.673 -0.136 RESID 36 (K): N 116.174 116.174 115.484 0.690 RESID 36 (K): HA 4.470 4.470 4.337 0.133 RESID 36 (K): CA 56.029 56.029 55.526 0.503 RESID 36 (K): CB 32.489 32.489 32.343 0.146 RESID 36 (K): H 7.978 7.978 8.309 -0.331 RESID 37 (N): N 114.939 114.939 114.046 0.893 RESID 37 (N): HA 4.668 4.668 4.395 0.273 RESID 37 (N): CA 55.052 55.052 54.624 0.427 RESID 37 (N): CB 37.529 37.529 36.729 0.800 RESID 37 (N): H 8.150 8.150 7.626 0.524 RESID 38 (K): N 115.469 115.469 117.273 -1.804 RESID 38 (K): HA 4.385 4.385 4.042 0.343 RESID 38 (K): CA 56.760 56.760 58.484 -1.724 RESID 38 (K): CB 33.593 33.593 33.037 0.556 RESID 38 (K): H 8.586 8.586 8.217 0.369 RESID 39 (Y): N 117.011 117.011 113.825 3.186 RESID 39 (Y): HA 4.619 4.619 4.763 -0.144 RESID 39 (Y): CA 56.000 56.000 55.491 0.509 RESID 39 (Y): CB 40.453 40.453 39.290 1.163 RESID 39 (Y): H 7.028 7.028 7.014 0.014 RESID 40 (N): N 123.592 123.592 120.476 3.116 RESID 40 (N): HA 5.181 5.181 4.914 0.267 RESID 40 (N): CA 50.235 50.235 51.022 -0.787 RESID 40 (N): CB 39.026 39.026 39.235 -0.209 RESID 40 (N): H 8.618 8.618 8.477 0.141 RESID 41 (P): HA 3.764 3.764 4.485 -0.721 RESID 41 (P): CA 63.048 63.048 62.548 0.500 RESID 41 (P): CB 32.133 32.133 32.300 -0.168 RESID 42 (S): N 125.240 125.240 115.372 9.868 RESID 42 (S): HA 4.530 4.530 4.254 0.276 RESID 42 (S): CA 58.052 58.052 57.889 0.162 RESID 42 (S): CB 64.643 64.643 63.865 0.778 RESID 42 (S): H 7.798 7.798 8.146 -0.348 RESID 43 (L): N 121.149 121.149 124.210 -3.061 RESID 43 (L): HA 3.865 3.865 4.019 -0.154 RESID 43 (L): CA 58.851 58.851 58.487 0.364 RESID 43 (L): CB 41.406 41.406 41.621 -0.215 RESID 43 (L): H 9.134 9.134 8.705 0.429 RESID 44 (Q): N 115.817 115.817 118.981 -3.164 RESID 44 (Q): HA 3.692 3.692 4.105 -0.413 RESID 44 (Q): CA 60.645 60.645 59.449 1.196 RESID 44 (Q): CB 28.800 28.800 28.286 0.514 RESID 44 (Q): H 8.743 8.743 8.652 0.091 RESID 45 (L): N 119.397 119.397 118.949 0.448 RESID 45 (L): HA 3.888 3.888 4.013 -0.125 RESID 45 (L): CA 55.056 55.056 57.530 -2.474 RESID 45 (L): CB 41.177 41.177 41.441 -0.264 RESID 45 (L): H 7.895 7.895 8.084 -0.189 RESID 46 (A): N 120.694 120.694 122.664 -1.970 RESID 46 (A): HA 3.992 3.992 4.149 -0.157 RESID 46 (A): CA 56.078 56.078 55.415 0.663 RESID 46 (A): CB 19.953 19.953 18.088 1.865 RESID 46 (A): H 8.437 8.437 8.448 -0.011 RESID 47 (L): N 116.298 116.298 118.994 -2.696 RESID 47 (L): HA 4.155 4.155 3.887 0.268 RESID 47 (L): CA 58.051 58.051 58.239 -0.188 RESID 47 (L): CB 42.583 42.583 41.641 0.942 RESID 47 (L): H 8.552 8.552 8.908 -0.356 RESID 48 (K): N 120.836 120.836 120.320 0.516 RESID 48 (K): HA 3.523 3.523 4.042 -0.518 RESID 48 (K): CA 60.462 60.462 60.118 0.344 RESID 48 (K): CB 33.135 33.135 32.496 0.639 RESID 48 (K): H 7.863 7.863 8.509 -0.646 RESID 49 (I): N 120.259 120.259 120.626 -0.367 RESID 49 (I): HA 3.564 3.564 3.825 -0.261 RESID 49 (I): CA 67.534 67.534 65.819 1.715 RESID 49 (I): CB 38.203 38.203 37.910 0.293 RESID 49 (I): H 8.621 8.621 8.545 0.076 RESID 50 (A): N 120.672 120.672 123.931 -3.259 RESID 50 (A): HA 4.019 4.019 4.121 -0.102 RESID 50 (A): CA 56.007 56.007 55.245 0.762 RESID 50 (A): CB 18.555 18.555 18.300 0.255 RESID 50 (A): H 8.033 8.033 8.629 -0.596 RESID 51 (Y): N 117.393 117.393 120.340 -2.947 RESID 51 (Y): HA 4.306 4.306 4.008 0.298 RESID 51 (Y): CA 61.927 61.927 62.021 -0.094 RESID 51 (Y): CB 38.773 38.773 38.527 0.246 RESID 51 (Y): H 8.108 8.108 8.611 -0.503 RESID 52 (Y): N 118.419 118.419 116.746 1.673 RESID 52 (Y): HA 4.290 4.290 4.172 0.118 RESID 52 (Y): CA 63.165 63.165 61.524 1.641 RESID 52 (Y): CB 38.028 38.028 38.898 -0.870 RESID 52 (Y): H 8.891 8.891 8.520 0.371 RESID 53 (L): N 115.657 115.657 116.856 -1.199 RESID 53 (L): HA 4.470 4.470 4.453 0.017 RESID 53 (L): CA 54.620 54.620 54.796 -0.176 RESID 53 (L): CB 40.646 40.646 41.951 -1.305 RESID 53 (L): H 8.182 8.182 8.822 -0.640 RESID 54 (N): N 122.127 122.127 116.495 5.632 RESID 54 (N): HA 4.408 4.408 4.234 0.174 RESID 54 (N): CA 54.168 54.168 54.296 -0.128 RESID 54 (N): CB 38.167 38.167 36.951 1.216 RESID 54 (N): H 8.048 8.048 7.684 0.364 RESID 55 (T): N 115.087 115.087 113.692 1.395 RESID 55 (T): HA 4.902 4.902 4.720 0.182 RESID 55 (T): CA 60.449 60.449 59.037 1.412 RESID 55 (T): CB 75.269 75.269 70.626 4.643 RESID 55 (T): H 8.134 8.134 7.982 0.152 RESID 56 (P): HA 4.589 4.589 4.528 0.061 RESID 56 (P): CA 63.145 63.145 62.820 0.325 RESID 56 (P): CB 32.481 32.481 32.395 0.086 RESID 57 (L): N 127.729 127.729 126.201 1.528 RESID 57 (L): HA 3.990 3.990 4.089 -0.099 RESID 57 (L): CA 60.498 60.498 58.862 1.636 RESID 57 (L): CB 42.043 42.043 42.169 -0.126 RESID 57 (L): H 9.788 9.788 8.603 1.185 RESID 58 (E): N 123.764 123.764 119.531 4.233 RESID 58 (E): HA 4.834 4.834 4.294 0.540 RESID 58 (E): CA 59.038 59.038 58.945 0.093 RESID 58 (E): CB 29.608 29.608 28.903 0.705 RESID 58 (E): H 9.188 9.188 8.641 0.547 RESID 59 (D): N 117.867 117.867 117.895 -0.028 RESID 59 (D): HA 4.601 4.601 4.426 0.175 RESID 59 (D): CA 56.173 56.173 56.225 -0.052 RESID 59 (D): CB 40.541 40.541 40.607 -0.066 RESID 59 (D): H 7.910 7.910 8.125 -0.215 RESID 60 (I): N 119.503 119.503 118.240 1.263 RESID 60 (I): HA 3.511 3.511 3.676 -0.165 RESID 60 (I): CA 64.347 64.347 64.186 0.161 RESID 60 (I): CB 39.966 39.966 38.670 1.296 RESID 60 (I): H 8.104 8.104 7.321 0.783 RESID 61 (F): N 116.398 116.398 117.627 -1.229 RESID 61 (F): HA 5.460 5.460 5.441 0.019 RESID 61 (F): CA 56.008 56.008 55.537 0.471 RESID 61 (F): CB 42.831 42.831 40.201 2.630 RESID 61 (F): H 8.463 8.463 8.665 -0.202 RESID 62 (Q): N 117.212 117.212 121.464 -4.252 RESID 62 (Q): HA 5.001 5.001 4.828 0.173 RESID 62 (Q): CA 54.579 54.579 53.671 0.908 RESID 62 (Q): CB 32.378 32.378 31.104 1.274 RESID 62 (Q): H 8.572 8.572 9.096 -0.524 RESID 63 (W): N 125.622 125.622 129.827 -4.205 RESID 63 (W): HA 5.176 5.176 4.856 0.320 RESID 63 (W): CA 57.152 57.152 57.718 -0.566 RESID 63 (W): CB 31.254 31.254 29.749 1.505 RESID 63 (W): H 9.278 9.278 9.005 0.273 RESID 64 (Q): N 126.649 126.649 127.498 -0.849 RESID 64 (Q): HA 4.206 4.206 4.501 -0.295 RESID 64 (Q): CA 51.887 51.887 52.234 -0.347 RESID 64 (Q): CB 31.164 31.164 30.098 1.066 RESID 64 (Q): H 7.841 7.841 8.909 -1.068 RESID 65 (P): HA 4.606 4.606 3.631 0.975 RESID 65 (P): CA 62.102 62.102 64.261 -2.159 RESID 65 (P): CB 32.050 32.050 31.775 0.275 N HA C CA CB H RESID 3 (I): 0.761 0.068 ----- 1.685 1.434 0.131 RESID 4 (N): -1.857 0.264 ----- -0.424 1.631 -0.022 RESID 5 (N): -1.422 0.535 ----- -1.504 0.617 0.292 RESID 6 (L): -2.163 -0.102 ----- 1.197 -0.181 -0.849 RESID 7 (K): 0.441 -0.109 ----- 1.553 1.589 0.532 RESID 8 (L): -3.864 0.058 ----- 0.963 0.670 -0.181 RESID 9 (I): -0.143 0.237 ----- -2.056 -0.651 -0.584 RESID 10 (R): -0.373 -0.052 ----- 1.076 -1.056 0.182 RESID 11 (E): -1.517 0.018 ----- 1.280 0.371 0.660 RESID 12 (K): 1.904 0.157 ----- 0.565 0.103 0.253 RESID 13 (K): -1.402 0.109 ----- -1.711 -0.383 -0.682 RESID 14 (K): 3.085 -0.030 ----- 0.420 -1.136 -0.358 RESID 15 (I): -2.042 0.213 ----- 0.514 1.036 -0.291 RESID 16 (S): 2.216 -0.150 ----- -1.218 1.369 -0.657 RESID 17 (Q): -4.408 -0.158 ----- 1.799 1.558 0.351 RESID 18 (S): -3.167 0.661 ----- 1.699 3.201 -0.033 RESID 19 (E): 2.969 -0.090 ----- 1.014 0.846 0.521 RESID 20 (L): -2.724 0.156 ----- 0.276 0.074 -0.278 RESID 21 (A): -1.129 -0.243 ----- 0.643 -0.532 -0.396 RESID 22 (A): -3.587 0.219 ----- 0.372 -0.174 0.278 RESID 23 (L): 0.398 0.401 ----- 0.764 0.588 -0.187 RESID 24 (L): -0.746 0.086 ----- -0.864 1.598 -0.739 RESID 25 (E): 1.689 -0.126 ----- 0.730 -0.050 -0.181 RESID 26 (V): -3.360 0.026 ----- -0.333 0.574 -0.119 RESID 27 (S): -0.547 0.166 ----- 0.044 -1.555 0.060 RESID 28 (R): -8.068 -0.301 ----- 0.046 -0.658 -0.780 RESID 29 (Q): -0.728 0.035 ----- 0.597 -0.285 0.669 RESID 30 (T): 2.938 0.057 ----- 2.395 -1.822 0.247 RESID 31 (I): -3.142 0.026 ----- -1.371 -0.864 -0.336 RESID 32 (N): -0.765 -0.126 ----- 0.723 1.188 -0.646 RESID 33 (G): 15.742 ----- ----- 0.881 ----- -0.186 RESID 34 (I): -0.493 0.409 ----- 0.513 0.689 0.028 RESID 35 (E): 1.279 0.096 ----- 1.402 -0.317 -0.136 RESID 36 (K): 0.690 0.133 ----- 0.503 0.146 -0.331 RESID 37 (N): 0.893 0.273 ----- 0.427 0.800 0.524 RESID 38 (K): -1.804 0.343 ----- -1.724 0.556 0.369 RESID 39 (Y): 3.186 -0.144 ----- 0.509 1.163 0.014 RESID 40 (N): 3.116 0.267 ----- -0.787 -0.209 0.141 RESID 41 (P): ----- -0.721 ----- 0.500 -0.168 ----- RESID 42 (S): 9.868 0.276 ----- 0.162 0.778 -0.348 RESID 43 (L): -3.061 -0.154 ----- 0.364 -0.215 0.429 RESID 44 (Q): -3.164 -0.413 ----- 1.196 0.514 0.091 RESID 45 (L): 0.448 -0.125 ----- -2.474 -0.264 -0.189 RESID 46 (A): -1.970 -0.157 ----- 0.663 1.865 -0.011 RESID 47 (L): -2.696 0.268 ----- -0.188 0.942 -0.356 RESID 48 (K): 0.516 -0.518 ----- 0.344 0.639 -0.646 RESID 49 (I): -0.367 -0.261 ----- 1.715 0.293 0.076 RESID 50 (A): -3.259 -0.102 ----- 0.762 0.255 -0.596 RESID 51 (Y): -2.947 0.298 ----- -0.094 0.246 -0.503 RESID 52 (Y): 1.673 0.118 ----- 1.641 -0.870 0.371 RESID 53 (L): -1.199 0.017 ----- -0.176 -1.305 -0.640 RESID 54 (N): 5.632 0.174 ----- -0.128 1.216 0.364 RESID 55 (T): 1.395 0.182 ----- 1.412 4.643 0.152 RESID 56 (P): ----- 0.061 ----- 0.325 0.086 ----- RESID 57 (L): 1.528 -0.099 ----- 1.636 -0.126 1.185 RESID 58 (E): 4.233 0.540 ----- 0.093 0.705 0.547 RESID 59 (D): -0.028 0.175 ----- -0.052 -0.066 -0.215 RESID 60 (I): 1.263 -0.165 ----- 0.161 1.296 0.783 RESID 61 (F): -1.229 0.019 ----- 0.471 2.630 -0.202 RESID 62 (Q): -4.252 0.173 ----- 0.908 1.274 -0.524 RESID 63 (W): -4.205 0.320 ----- -0.566 1.505 0.273 RESID 64 (Q): -0.849 -0.295 ----- -0.347 1.066 -1.068 RESID 65 (P): ----- 0.975 ----- -2.159 0.275 ----- DATA CS_STAT_INFO N RMS: 3.486 ppm Count: 61 Average Difference: 0.126 +/- 3.513 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 65 Average Difference: -0.082 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 64 Average Difference: -0.297 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 63 Average Difference: -0.465 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 61 Average Difference: 0.046 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 119.835 3.895 RESID 2 (I): HA 4.987 4.987 5.032 -0.045 RESID 2 (I): CA 60.330 60.330 59.710 0.620 RESID 2 (I): CB 39.577 39.577 40.707 -1.130 RESID 2 (I): H 8.813 8.813 7.693 1.120 RESID 3 (I): N 129.451 129.451 128.214 1.237 RESID 3 (I): HA 4.314 4.314 4.199 0.115 RESID 3 (I): CA 60.712 60.712 60.685 0.027 RESID 3 (I): CB 38.857 38.857 39.475 -0.618 RESID 3 (I): H 9.355 9.355 9.315 0.040 RESID 4 (N): N 124.242 124.242 126.558 -2.316 RESID 4 (N): HA 5.450 5.450 5.106 0.344 RESID 4 (N): CA 51.740 51.740 51.609 0.131 RESID 4 (N): CB 41.558 41.558 39.417 2.141 RESID 4 (N): H 8.823 8.823 8.849 -0.026 RESID 5 (N): N 121.916 121.916 125.980 -4.064 RESID 5 (N): HA 5.380 5.380 4.787 0.593 RESID 5 (N): CA 52.021 52.021 53.079 -1.058 RESID 5 (N): CB 40.137 40.137 38.505 1.631 RESID 5 (N): H 9.356 9.356 9.287 0.069 RESID 6 (L): N 120.873 120.873 123.234 -2.361 RESID 6 (L): HA 3.742 3.742 3.837 -0.095 RESID 6 (L): CA 60.105 60.105 59.172 0.933 RESID 6 (L): CB 41.355 41.355 41.525 -0.170 RESID 6 (L): H 8.419 8.419 9.119 -0.700 RESID 7 (K): N 118.232 118.232 118.404 -0.172 RESID 7 (K): HA 3.885 3.885 4.188 -0.303 RESID 7 (K): CA 60.857 60.857 58.954 1.903 RESID 7 (K): CB 32.853 32.853 30.841 2.011 RESID 7 (K): H 8.820 8.820 8.317 0.503 RESID 8 (L): N 116.679 116.679 120.821 -4.142 RESID 8 (L): HA 4.114 4.114 4.081 0.033 RESID 8 (L): CA 58.218 58.218 57.378 0.840 RESID 8 (L): CB 42.578 42.578 41.901 0.677 RESID 8 (L): H 7.443 7.443 7.627 -0.184 RESID 9 (I): N 119.043 119.043 119.187 -0.144 RESID 9 (I): HA 3.779 3.779 3.554 0.225 RESID 9 (I): CA 63.406 63.406 65.489 -2.083 RESID 9 (I): CB 36.925 36.925 37.591 -0.666 RESID 9 (I): H 8.133 8.133 8.652 -0.519 RESID 10 (R): N 120.200 120.200 120.601 -0.401 RESID 10 (R): HA 3.842 3.842 3.886 -0.044 RESID 10 (R): CA 61.277 61.277 60.217 1.060 RESID 10 (R): CB 29.034 29.034 30.071 -1.037 RESID 10 (R): H 9.128 9.128 9.051 0.077 RESID 11 (E): N 116.457 116.457 118.169 -1.712 RESID 11 (E): HA 4.114 4.114 4.081 0.033 RESID 11 (E): CA 59.936 59.936 58.858 1.077 RESID 11 (E): CB 29.464 29.464 29.097 0.367 RESID 11 (E): H 8.555 8.555 8.062 0.493 RESID 12 (K): N 122.500 122.500 119.940 2.560 RESID 12 (K): HA 4.163 4.163 4.019 0.144 RESID 12 (K): CA 59.966 59.966 59.443 0.523 RESID 12 (K): CB 32.548 32.548 32.446 0.102 RESID 12 (K): H 8.169 8.169 7.895 0.274 RESID 13 (K): N 116.690 116.690 118.332 -1.642 RESID 13 (K): HA 4.265 4.265 4.169 0.096 RESID 13 (K): CA 55.620 55.620 57.288 -1.668 RESID 13 (K): CB 32.099 32.099 32.295 -0.197 RESID 13 (K): H 7.748 7.748 8.495 -0.747 RESID 14 (K): N 115.251 115.251 111.850 3.401 RESID 14 (K): HA 3.914 3.914 3.932 -0.018 RESID 14 (K): CA 57.467 57.467 57.182 0.285 RESID 14 (K): CB 28.915 28.915 30.183 -1.268 RESID 14 (K): H 7.978 7.978 8.418 -0.440 RESID 15 (I): N 118.640 118.640 121.271 -2.631 RESID 15 (I): HA 4.567 4.567 4.236 0.331 RESID 15 (I): CA 59.621 59.621 59.741 -0.120 RESID 15 (I): CB 41.173 41.173 39.545 1.628 RESID 15 (I): H 7.508 7.508 7.518 -0.010 RESID 16 (S): N 124.827 124.827 123.912 0.915 RESID 16 (S): HA 4.559 4.559 4.619 -0.060 RESID 16 (S): CA 57.422 57.422 57.941 -0.519 RESID 16 (S): CB 65.249 65.249 64.887 0.362 RESID 16 (S): H 9.220 9.220 9.695 -0.475 RESID 17 (Q): N 120.457 120.457 122.777 -2.320 RESID 17 (Q): HA 3.751 3.751 3.976 -0.225 RESID 17 (Q): CA 61.277 61.277 59.840 1.438 RESID 17 (Q): CB 29.601 29.601 28.009 1.592 RESID 17 (Q): H 9.364 9.364 8.911 0.453 RESID 18 (S): N 112.796 112.796 116.183 -3.387 RESID 18 (S): HA 4.739 4.739 4.054 0.685 RESID 18 (S): CA 63.145 63.145 61.881 1.264 RESID 18 (S): CB 65.724 65.724 62.634 3.090 RESID 18 (S): H 8.680 8.680 8.701 -0.021 RESID 19 (E): N 124.363 124.363 121.648 2.715 RESID 19 (E): HA 4.070 4.070 4.058 0.012 RESID 19 (E): CA 59.310 59.310 58.617 0.693 RESID 19 (E): CB 30.191 30.191 29.341 0.850 RESID 19 (E): H 8.145 8.145 7.583 0.562 RESID 20 (L): N 119.741 119.741 122.225 -2.484 RESID 20 (L): HA 4.100 4.100 3.916 0.184 RESID 20 (L): CA 58.107 58.107 57.700 0.407 RESID 20 (L): CB 41.555 41.555 41.407 0.148 RESID 20 (L): H 8.161 8.161 8.195 -0.034 RESID 21 (A): N 119.970 119.970 121.494 -1.524 RESID 21 (A): HA 3.689 3.689 3.946 -0.257 RESID 21 (A): CA 55.820 55.820 55.222 0.598 RESID 21 (A): CB 17.398 17.398 17.980 -0.582 RESID 21 (A): H 8.436 8.436 8.986 -0.550 RESID 22 (A): N 117.873 117.873 121.766 -3.893 RESID 22 (A): HA 4.204 4.204 4.030 0.174 RESID 22 (A): CA 55.061 55.061 54.541 0.520 RESID 22 (A): CB 18.235 18.235 18.453 -0.218 RESID 22 (A): H 7.709 7.709 7.748 -0.039 RESID 23 (L): N 118.771 118.771 117.966 0.805 RESID 23 (L): HA 3.915 3.915 3.675 0.240 RESID 23 (L): CA 57.650 57.650 57.428 0.222 RESID 23 (L): CB 41.934 41.934 41.479 0.455 RESID 23 (L): H 7.543 7.543 8.340 -0.797 RESID 24 (L): N 114.703 114.703 117.117 -2.414 RESID 24 (L): HA 4.262 4.262 4.380 -0.118 RESID 24 (L): CA 55.851 55.851 55.383 0.468 RESID 24 (L): CB 43.983 43.983 41.955 2.028 RESID 24 (L): H 7.430 7.430 8.216 -0.786 RESID 25 (E): N 115.450 115.450 115.373 0.077 RESID 25 (E): HA 3.906 3.906 4.007 -0.101 RESID 25 (E): CA 57.786 57.786 57.353 0.432 RESID 25 (E): CB 27.543 27.543 27.784 -0.241 RESID 25 (E): H 7.987 7.987 7.605 0.382 RESID 26 (V): N 110.029 110.029 111.497 -1.468 RESID 26 (V): HA 4.840 4.840 4.589 0.251 RESID 26 (V): CA 58.831 58.831 59.405 -0.574 RESID 26 (V): CB 35.589 35.589 35.401 0.188 RESID 26 (V): H 7.908 7.908 8.053 -0.145 RESID 27 (S): N 114.372 114.372 115.869 -1.497 RESID 27 (S): HA 4.761 4.761 4.670 0.091 RESID 27 (S): CA 56.661 56.661 57.362 -0.701 RESID 27 (S): CB 62.712 62.712 64.552 -1.840 RESID 27 (S): H 8.401 8.401 8.105 0.296 RESID 28 (R): N 115.199 115.199 122.187 -6.988 RESID 28 (R): HA 3.730 3.730 3.969 -0.239 RESID 28 (R): CA 60.378 60.378 60.658 -0.280 RESID 28 (R): CB 29.600 29.600 29.750 -0.150 RESID 28 (R): H 8.150 8.150 8.927 -0.777 RESID 29 (Q): N 117.559 117.559 117.384 0.175 RESID 29 (Q): HA 4.112 4.112 4.088 0.024 RESID 29 (Q): CA 59.635 59.635 59.003 0.632 RESID 29 (Q): CB 28.118 28.118 27.683 0.435 RESID 29 (Q): H 8.674 8.674 8.883 -0.209 RESID 30 (T): N 119.900 119.900 117.892 2.008 RESID 30 (T): HA 4.373 4.373 4.307 0.066 RESID 30 (T): CA 68.235 68.235 65.464 2.771 RESID 30 (T): CB 66.938 66.938 68.558 -1.620 RESID 30 (T): H 7.995 7.995 7.447 0.548 RESID 31 (I): N 119.083 119.083 122.442 -3.359 RESID 31 (I): HA 3.744 3.744 3.740 0.004 RESID 31 (I): CA 62.316 62.316 63.943 -1.627 RESID 31 (I): CB 35.627 35.627 36.616 -0.989 RESID 31 (I): H 7.118 7.118 8.013 -0.895 RESID 32 (N): N 118.406 118.406 119.237 -0.831 RESID 32 (N): HA 4.326 4.326 4.438 -0.112 RESID 32 (N): CA 57.617 57.617 57.383 0.234 RESID 32 (N): CB 39.496 39.496 38.246 1.250 RESID 32 (N): H 8.533 8.533 9.238 -0.705 RESID 33 (G): N 125.014 125.014 109.287 15.727 RESID 33 (G): CA 47.690 47.690 46.955 0.735 RESID 33 (G): H 8.477 8.477 8.659 -0.182 RESID 34 (I): N 122.677 122.677 123.397 -0.720 RESID 34 (I): HA 4.257 4.257 3.982 0.275 RESID 34 (I): CA 65.252 65.252 64.624 0.628 RESID 34 (I): CB 38.836 38.836 38.099 0.737 RESID 34 (I): H 8.178 8.178 7.879 0.299 RESID 35 (E): N 120.928 120.928 119.394 1.534 RESID 35 (E): HA 4.163 4.163 3.974 0.189 RESID 35 (E): CA 60.330 60.330 59.134 1.196 RESID 35 (E): CB 29.402 29.402 29.761 -0.359 RESID 35 (E): H 8.537 8.537 8.527 0.010 RESID 36 (K): N 116.174 116.174 115.345 0.829 RESID 36 (K): HA 4.470 4.470 4.223 0.246 RESID 36 (K): CA 56.029 56.029 56.185 -0.156 RESID 36 (K): CB 32.489 32.489 32.741 -0.252 RESID 36 (K): H 7.978 7.978 8.339 -0.361 RESID 37 (N): N 114.939 114.939 114.004 0.935 RESID 37 (N): HA 4.668 4.668 4.416 0.252 RESID 37 (N): CA 55.052 55.052 53.944 1.108 RESID 37 (N): CB 37.529 37.529 36.516 1.013 RESID 37 (N): H 8.150 8.150 7.868 0.282 RESID 38 (K): N 115.469 115.469 117.535 -2.066 RESID 38 (K): HA 4.385 4.385 4.070 0.315 RESID 38 (K): CA 56.760 56.760 58.658 -1.898 RESID 38 (K): CB 33.593 33.593 33.025 0.568 RESID 38 (K): H 8.586 8.586 8.245 0.341 RESID 39 (Y): N 117.011 117.011 111.918 5.093 RESID 39 (Y): HA 4.619 4.619 4.724 -0.105 RESID 39 (Y): CA 56.000 56.000 55.669 0.331 RESID 39 (Y): CB 40.453 40.453 39.150 1.303 RESID 39 (Y): H 7.028 7.028 7.056 -0.028 RESID 40 (N): N 123.592 123.592 119.427 4.165 RESID 40 (N): HA 5.181 5.181 5.076 0.105 RESID 40 (N): CA 50.235 50.235 50.561 -0.326 RESID 40 (N): CB 39.026 39.026 39.255 -0.229 RESID 40 (N): H 8.618 8.618 8.575 0.043 RESID 41 (P): HA 3.764 3.764 4.483 -0.719 RESID 41 (P): CA 63.048 63.048 62.762 0.286 RESID 41 (P): CB 32.133 32.133 32.172 -0.039 RESID 42 (S): N 125.240 125.240 115.440 9.800 RESID 42 (S): HA 4.530 4.530 4.251 0.279 RESID 42 (S): CA 58.052 58.052 57.908 0.144 RESID 42 (S): CB 64.643 64.643 63.888 0.755 RESID 42 (S): H 7.798 7.798 8.128 -0.330 RESID 43 (L): N 121.149 121.149 124.041 -2.892 RESID 43 (L): HA 3.865 3.865 4.010 -0.145 RESID 43 (L): CA 58.851 58.851 58.603 0.248 RESID 43 (L): CB 41.406 41.406 41.514 -0.108 RESID 43 (L): H 9.134 9.134 8.694 0.440 RESID 44 (Q): N 115.817 115.817 118.767 -2.950 RESID 44 (Q): HA 3.692 3.692 4.090 -0.398 RESID 44 (Q): CA 60.645 60.645 59.319 1.326 RESID 44 (Q): CB 28.800 28.800 28.295 0.505 RESID 44 (Q): H 8.743 8.743 8.600 0.143 RESID 45 (L): N 119.397 119.397 119.214 0.183 RESID 45 (L): HA 3.888 3.888 4.043 -0.155 RESID 45 (L): CA 55.056 55.056 57.244 -2.188 RESID 45 (L): CB 41.177 41.177 41.422 -0.245 RESID 45 (L): H 7.895 7.895 7.925 -0.030 RESID 46 (A): N 120.694 120.694 122.358 -1.664 RESID 46 (A): HA 3.992 3.992 3.842 0.150 RESID 46 (A): CA 56.078 56.078 55.197 0.881 RESID 46 (A): CB 19.953 19.953 17.980 1.973 RESID 46 (A): H 8.437 8.437 8.791 -0.354 RESID 47 (L): N 116.298 116.298 118.755 -2.457 RESID 47 (L): HA 4.155 4.155 3.881 0.274 RESID 47 (L): CA 58.051 58.051 58.147 -0.096 RESID 47 (L): CB 42.583 42.583 41.588 0.995 RESID 47 (L): H 8.552 8.552 8.645 -0.093 RESID 48 (K): N 120.836 120.836 120.211 0.625 RESID 48 (K): HA 3.523 3.523 4.049 -0.526 RESID 48 (K): CA 60.462 60.462 60.027 0.435 RESID 48 (K): CB 33.135 33.135 32.398 0.737 RESID 48 (K): H 7.863 7.863 8.013 -0.150 RESID 49 (I): N 120.259 120.259 120.155 0.104 RESID 49 (I): HA 3.564 3.564 3.851 -0.287 RESID 49 (I): CA 67.534 67.534 65.263 2.271 RESID 49 (I): CB 38.203 38.203 37.904 0.299 RESID 49 (I): H 8.621 8.621 8.149 0.472 RESID 50 (A): N 120.672 120.672 123.600 -2.928 RESID 50 (A): HA 4.019 4.019 4.213 -0.194 RESID 50 (A): CA 56.007 56.007 55.121 0.886 RESID 50 (A): CB 18.555 18.555 18.492 0.063 RESID 50 (A): H 8.033 8.033 8.557 -0.524 RESID 51 (Y): N 117.393 117.393 120.096 -2.703 RESID 51 (Y): HA 4.306 4.306 4.040 0.266 RESID 51 (Y): CA 61.927 61.927 62.315 -0.388 RESID 51 (Y): CB 38.773 38.773 38.573 0.200 RESID 51 (Y): H 8.108 8.108 8.734 -0.626 RESID 52 (Y): N 118.419 118.419 118.599 -0.180 RESID 52 (Y): HA 4.290 4.290 4.249 0.041 RESID 52 (Y): CA 63.165 63.165 61.983 1.182 RESID 52 (Y): CB 38.028 38.028 38.828 -0.800 RESID 52 (Y): H 8.891 8.891 8.621 0.270 RESID 53 (L): N 115.657 115.657 116.281 -0.624 RESID 53 (L): HA 4.470 4.470 4.427 0.043 RESID 53 (L): CA 54.620 54.620 54.573 0.047 RESID 53 (L): CB 40.646 40.646 41.887 -1.241 RESID 53 (L): H 8.182 8.182 8.483 -0.301 RESID 54 (N): N 122.127 122.127 117.797 4.330 RESID 54 (N): HA 4.408 4.408 4.306 0.102 RESID 54 (N): CA 54.168 54.168 54.413 -0.245 RESID 54 (N): CB 38.167 38.167 37.646 0.521 RESID 54 (N): H 8.048 8.048 7.809 0.239 RESID 55 (T): N 115.087 115.087 116.071 -0.984 RESID 55 (T): HA 4.902 4.902 4.814 0.088 RESID 55 (T): CA 60.449 60.449 60.369 0.080 RESID 55 (T): CB 75.269 75.269 70.360 4.909 RESID 55 (T): H 8.134 8.134 7.882 0.252 RESID 56 (P): HA 4.589 4.589 4.482 0.107 RESID 56 (P): CA 63.145 63.145 62.930 0.215 RESID 56 (P): CB 32.481 32.481 32.397 0.084 RESID 57 (L): N 127.729 127.729 127.082 0.647 RESID 57 (L): HA 3.990 3.990 4.167 -0.177 RESID 57 (L): CA 60.498 60.498 59.002 1.496 RESID 57 (L): CB 42.043 42.043 42.206 -0.163 RESID 57 (L): H 9.788 9.788 8.639 1.149 RESID 58 (E): N 123.764 123.764 117.976 5.788 RESID 58 (E): HA 4.834 4.834 4.497 0.337 RESID 58 (E): CA 59.038 59.038 58.935 0.103 RESID 58 (E): CB 29.608 29.608 29.209 0.399 RESID 58 (E): H 9.188 9.188 8.634 0.554 RESID 59 (D): N 117.867 117.867 118.124 -0.257 RESID 59 (D): HA 4.601 4.601 4.493 0.108 RESID 59 (D): CA 56.173 56.173 56.275 -0.102 RESID 59 (D): CB 40.541 40.541 40.635 -0.094 RESID 59 (D): H 7.910 7.910 8.231 -0.321 RESID 60 (I): N 119.503 119.503 117.980 1.523 RESID 60 (I): HA 3.511 3.511 3.723 -0.212 RESID 60 (I): CA 64.347 64.347 64.145 0.202 RESID 60 (I): CB 39.966 39.966 38.843 1.123 RESID 60 (I): H 8.104 8.104 7.600 0.504 RESID 61 (F): N 116.398 116.398 118.097 -1.699 RESID 61 (F): HA 5.460 5.460 5.476 -0.016 RESID 61 (F): CA 56.008 56.008 55.718 0.290 RESID 61 (F): CB 42.831 42.831 39.755 3.076 RESID 61 (F): H 8.463 8.463 8.796 -0.333 RESID 62 (Q): N 117.212 117.212 121.378 -4.166 RESID 62 (Q): HA 5.001 5.001 4.878 0.123 RESID 62 (Q): CA 54.579 54.579 53.618 0.961 RESID 62 (Q): CB 32.378 32.378 31.288 1.090 RESID 62 (Q): H 8.572 8.572 9.196 -0.624 RESID 63 (W): N 125.622 125.622 128.963 -3.341 RESID 63 (W): HA 5.176 5.176 4.973 0.203 RESID 63 (W): CA 57.152 57.152 57.270 -0.118 RESID 63 (W): CB 31.254 31.254 30.314 0.940 RESID 63 (W): H 9.278 9.278 8.968 0.310 RESID 64 (Q): N 126.649 126.649 127.154 -0.505 RESID 64 (Q): HA 4.206 4.206 4.464 -0.258 RESID 64 (Q): CA 51.887 51.887 52.386 -0.499 RESID 64 (Q): CB 31.164 31.164 30.346 0.818 RESID 64 (Q): H 7.841 7.841 8.697 -0.856 RESID 65 (P): HA 4.606 4.606 3.520 1.086 RESID 65 (P): CA 62.102 62.102 62.834 -0.732 RESID 65 (P): CB 32.050 32.050 31.422 0.628 N HA C CA CB H RESID 3 (I): 1.237 0.115 ----- 0.027 -0.618 0.040 RESID 4 (N): -2.316 0.344 ----- 0.131 2.141 -0.026 RESID 5 (N): -4.064 0.593 ----- -1.058 1.631 0.069 RESID 6 (L): -2.361 -0.095 ----- 0.933 -0.170 -0.700 RESID 7 (K): -0.172 -0.303 ----- 1.903 2.011 0.503 RESID 8 (L): -4.142 0.033 ----- 0.840 0.677 -0.184 RESID 9 (I): -0.144 0.225 ----- -2.083 -0.666 -0.519 RESID 10 (R): -0.401 -0.044 ----- 1.060 -1.037 0.077 RESID 11 (E): -1.712 0.033 ----- 1.077 0.367 0.493 RESID 12 (K): 2.560 0.144 ----- 0.523 0.102 0.274 RESID 13 (K): -1.642 0.096 ----- -1.668 -0.197 -0.747 RESID 14 (K): 3.401 -0.018 ----- 0.285 -1.268 -0.440 RESID 15 (I): -2.631 0.331 ----- -0.120 1.628 -0.010 RESID 16 (S): 0.915 -0.060 ----- -0.519 0.362 -0.475 RESID 17 (Q): -2.320 -0.225 ----- 1.438 1.592 0.453 RESID 18 (S): -3.387 0.685 ----- 1.264 3.090 -0.021 RESID 19 (E): 2.715 0.012 ----- 0.693 0.850 0.562 RESID 20 (L): -2.484 0.184 ----- 0.407 0.148 -0.034 RESID 21 (A): -1.524 -0.257 ----- 0.598 -0.582 -0.550 RESID 22 (A): -3.893 0.174 ----- 0.520 -0.218 -0.039 RESID 23 (L): 0.805 0.240 ----- 0.222 0.455 -0.797 RESID 24 (L): -2.414 -0.118 ----- 0.468 2.028 -0.786 RESID 25 (E): 0.077 -0.101 ----- 0.432 -0.241 0.382 RESID 26 (V): -1.468 0.251 ----- -0.574 0.188 -0.145 RESID 27 (S): -1.497 0.091 ----- -0.701 -1.840 0.296 RESID 28 (R): -6.988 -0.239 ----- -0.280 -0.150 -0.777 RESID 29 (Q): 0.175 0.024 ----- 0.632 0.435 -0.209 RESID 30 (T): 2.008 0.066 ----- 2.771 -1.620 0.548 RESID 31 (I): -3.359 0.004 ----- -1.627 -0.989 -0.895 RESID 32 (N): -0.831 -0.112 ----- 0.234 1.250 -0.705 RESID 33 (G): 15.727 ----- ----- 0.735 ----- -0.182 RESID 34 (I): -0.720 0.275 ----- 0.628 0.737 0.299 RESID 35 (E): 1.534 0.189 ----- 1.196 -0.359 0.010 RESID 36 (K): 0.829 0.246 ----- -0.156 -0.252 -0.361 RESID 37 (N): 0.935 0.252 ----- 1.108 1.013 0.282 RESID 38 (K): -2.066 0.315 ----- -1.898 0.568 0.341 RESID 39 (Y): 5.093 -0.105 ----- 0.331 1.303 -0.028 RESID 40 (N): 4.165 0.105 ----- -0.326 -0.229 0.043 RESID 41 (P): ----- -0.719 ----- 0.286 -0.039 ----- RESID 42 (S): 9.800 0.279 ----- 0.144 0.755 -0.330 RESID 43 (L): -2.892 -0.145 ----- 0.248 -0.108 0.440 RESID 44 (Q): -2.950 -0.398 ----- 1.326 0.505 0.143 RESID 45 (L): 0.183 -0.155 ----- -2.188 -0.245 -0.030 RESID 46 (A): -1.664 0.150 ----- 0.881 1.973 -0.354 RESID 47 (L): -2.457 0.274 ----- -0.096 0.995 -0.093 RESID 48 (K): 0.625 -0.526 ----- 0.435 0.737 -0.150 RESID 49 (I): 0.104 -0.287 ----- 2.271 0.299 0.472 RESID 50 (A): -2.928 -0.194 ----- 0.886 0.063 -0.524 RESID 51 (Y): -2.703 0.266 ----- -0.388 0.200 -0.626 RESID 52 (Y): -0.180 0.041 ----- 1.182 -0.800 0.270 RESID 53 (L): -0.624 0.043 ----- 0.047 -1.241 -0.301 RESID 54 (N): 4.330 0.102 ----- -0.245 0.521 0.239 RESID 55 (T): -0.984 0.088 ----- 0.080 4.909 0.252 RESID 56 (P): ----- 0.107 ----- 0.215 0.084 ----- RESID 57 (L): 0.647 -0.177 ----- 1.496 -0.163 1.149 RESID 58 (E): 5.788 0.337 ----- 0.103 0.399 0.554 RESID 59 (D): -0.257 0.108 ----- -0.102 -0.094 -0.321 RESID 60 (I): 1.523 -0.212 ----- 0.202 1.123 0.504 RESID 61 (F): -1.699 -0.016 ----- 0.290 3.076 -0.333 RESID 62 (Q): -4.166 0.123 ----- 0.961 1.090 -0.624 RESID 63 (W): -3.341 0.203 ----- -0.118 0.940 0.310 RESID 64 (Q): -0.505 -0.258 ----- -0.499 0.818 -0.856 RESID 65 (P): ----- 1.086 ----- -0.732 0.628 ----- DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 61 Average Difference: 0.177 +/- 3.513 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 65 Average Difference: -0.067 +/- 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: 0.974 ppm Count: 64 Average Difference: -0.262 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 63 Average Difference: -0.436 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 61 Average Difference: 0.050 +/- 0.474 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.288 2.442 RESID 2 (I): HA 4.987 4.987 4.949 0.038 RESID 2 (I): CA 60.330 60.330 60.070 0.260 RESID 2 (I): CB 39.577 39.577 39.594 -0.017 RESID 2 (I): H 8.813 8.813 7.867 0.946 RESID 3 (I): N 129.451 129.451 127.921 1.530 RESID 3 (I): HA 4.314 4.314 4.169 0.145 RESID 3 (I): CA 60.712 60.712 60.682 0.030 RESID 3 (I): CB 38.857 38.857 39.145 -0.289 RESID 3 (I): H 9.355 9.355 8.987 0.368 RESID 4 (N): N 124.242 124.242 126.583 -2.341 RESID 4 (N): HA 5.450 5.450 4.895 0.555 RESID 4 (N): CA 51.740 51.740 52.199 -0.459 RESID 4 (N): CB 41.558 41.558 39.242 2.316 RESID 4 (N): H 8.823 8.823 9.120 -0.297 RESID 5 (N): N 121.916 121.916 123.834 -1.918 RESID 5 (N): HA 5.380 5.380 4.830 0.550 RESID 5 (N): CA 52.021 52.021 52.705 -0.684 RESID 5 (N): CB 40.137 40.137 39.238 0.899 RESID 5 (N): H 9.356 9.356 8.978 0.378 RESID 6 (L): N 120.873 120.873 123.091 -2.218 RESID 6 (L): HA 3.742 3.742 3.812 -0.070 RESID 6 (L): CA 60.105 60.105 59.211 0.895 RESID 6 (L): CB 41.355 41.355 41.567 -0.212 RESID 6 (L): H 8.419 8.419 9.145 -0.726 RESID 7 (K): N 118.232 118.232 117.822 0.410 RESID 7 (K): HA 3.885 3.885 3.984 -0.099 RESID 7 (K): CA 60.857 60.857 59.211 1.646 RESID 7 (K): CB 32.853 32.853 30.875 1.978 RESID 7 (K): H 8.820 8.820 8.455 0.365 RESID 8 (L): N 116.679 116.679 120.879 -4.200 RESID 8 (L): HA 4.114 4.114 4.087 0.027 RESID 8 (L): CA 58.218 58.218 57.367 0.851 RESID 8 (L): CB 42.578 42.578 41.837 0.741 RESID 8 (L): H 7.443 7.443 7.598 -0.155 RESID 9 (I): N 119.043 119.043 119.199 -0.156 RESID 9 (I): HA 3.779 3.779 3.539 0.240 RESID 9 (I): CA 63.406 63.406 65.766 -2.360 RESID 9 (I): CB 36.925 36.925 37.747 -0.822 RESID 9 (I): H 8.133 8.133 8.176 -0.043 RESID 10 (R): N 120.200 120.200 120.465 -0.265 RESID 10 (R): HA 3.842 3.842 3.838 0.004 RESID 10 (R): CA 61.277 61.277 60.045 1.232 RESID 10 (R): CB 29.034 29.034 30.227 -1.193 RESID 10 (R): H 9.128 9.128 9.021 0.107 RESID 11 (E): N 116.457 116.457 118.371 -1.914 RESID 11 (E): HA 4.114 4.114 4.047 0.067 RESID 11 (E): CA 59.936 59.936 58.905 1.031 RESID 11 (E): CB 29.464 29.464 29.149 0.315 RESID 11 (E): H 8.555 8.555 8.283 0.272 RESID 12 (K): N 122.500 122.500 120.066 2.434 RESID 12 (K): HA 4.163 4.163 4.002 0.161 RESID 12 (K): CA 59.966 59.966 59.429 0.537 RESID 12 (K): CB 32.548 32.548 32.439 0.109 RESID 12 (K): H 8.169 8.169 7.848 0.321 RESID 13 (K): N 116.690 116.690 118.059 -1.369 RESID 13 (K): HA 4.265 4.265 4.149 0.116 RESID 13 (K): CA 55.620 55.620 57.233 -1.613 RESID 13 (K): CB 32.099 32.099 32.372 -0.273 RESID 13 (K): H 7.748 7.748 8.363 -0.615 RESID 14 (K): N 115.251 115.251 112.413 2.838 RESID 14 (K): HA 3.914 3.914 3.956 -0.042 RESID 14 (K): CA 57.467 57.467 57.024 0.443 RESID 14 (K): CB 28.915 28.915 30.030 -1.115 RESID 14 (K): H 7.978 7.978 8.241 -0.263 RESID 15 (I): N 118.640 118.640 120.609 -1.969 RESID 15 (I): HA 4.567 4.567 4.409 0.158 RESID 15 (I): CA 59.621 59.621 59.007 0.614 RESID 15 (I): CB 41.173 41.173 40.548 0.625 RESID 15 (I): H 7.508 7.508 7.845 -0.337 RESID 16 (S): N 124.827 124.827 122.255 2.572 RESID 16 (S): HA 4.559 4.559 4.599 -0.040 RESID 16 (S): CA 57.422 57.422 58.901 -1.478 RESID 16 (S): CB 65.249 65.249 64.153 1.096 RESID 16 (S): H 9.220 9.220 9.631 -0.411 RESID 17 (Q): N 120.457 120.457 123.848 -3.391 RESID 17 (Q): HA 3.751 3.751 3.944 -0.193 RESID 17 (Q): CA 61.277 61.277 60.156 1.121 RESID 17 (Q): CB 29.601 29.601 28.490 1.111 RESID 17 (Q): H 9.364 9.364 8.897 0.467 RESID 18 (S): N 112.796 112.796 114.805 -2.009 RESID 18 (S): HA 4.739 4.739 4.066 0.672 RESID 18 (S): CA 63.145 63.145 61.403 1.742 RESID 18 (S): CB 65.724 65.724 62.372 3.352 RESID 18 (S): H 8.680 8.680 8.597 0.083 RESID 19 (E): N 124.363 124.363 122.120 2.243 RESID 19 (E): HA 4.070 4.070 4.118 -0.048 RESID 19 (E): CA 59.310 59.310 58.589 0.721 RESID 19 (E): CB 30.191 30.191 29.004 1.187 RESID 19 (E): H 8.145 8.145 8.354 -0.209 RESID 20 (L): N 119.741 119.741 121.935 -2.194 RESID 20 (L): HA 4.100 4.100 3.926 0.174 RESID 20 (L): CA 58.107 58.107 57.850 0.257 RESID 20 (L): CB 41.555 41.555 41.480 0.075 RESID 20 (L): H 8.161 8.161 7.968 0.193 RESID 21 (A): N 119.970 119.970 121.730 -1.760 RESID 21 (A): HA 3.689 3.689 3.910 -0.221 RESID 21 (A): CA 55.820 55.820 55.219 0.600 RESID 21 (A): CB 17.398 17.398 17.890 -0.492 RESID 21 (A): H 8.436 8.436 8.561 -0.125 RESID 22 (A): N 117.873 117.873 121.877 -4.004 RESID 22 (A): HA 4.204 4.204 3.988 0.216 RESID 22 (A): CA 55.061 55.061 54.775 0.286 RESID 22 (A): CB 18.235 18.235 18.475 -0.240 RESID 22 (A): H 7.709 7.709 8.085 -0.376 RESID 23 (L): N 118.771 118.771 118.855 -0.084 RESID 23 (L): HA 3.915 3.915 3.445 0.470 RESID 23 (L): CA 57.650 57.650 57.087 0.563 RESID 23 (L): CB 41.934 41.934 41.020 0.914 RESID 23 (L): H 7.543 7.543 8.066 -0.523 RESID 24 (L): N 114.703 114.703 117.158 -2.455 RESID 24 (L): HA 4.262 4.262 4.179 0.083 RESID 24 (L): CA 55.851 55.851 56.755 -0.904 RESID 24 (L): CB 43.983 43.983 42.007 1.976 RESID 24 (L): H 7.430 7.430 8.374 -0.944 RESID 25 (E): N 115.450 115.450 114.354 1.096 RESID 25 (E): HA 3.906 3.906 4.043 -0.137 RESID 25 (E): CA 57.786 57.786 57.192 0.594 RESID 25 (E): CB 27.543 27.543 27.424 0.119 RESID 25 (E): H 7.987 7.987 8.321 -0.334 RESID 26 (V): N 110.029 110.029 112.185 -2.156 RESID 26 (V): HA 4.840 4.840 4.576 0.264 RESID 26 (V): CA 58.831 58.831 59.667 -0.836 RESID 26 (V): CB 35.589 35.589 35.489 0.100 RESID 26 (V): H 7.908 7.908 8.034 -0.126 RESID 27 (S): N 114.372 114.372 116.246 -1.874 RESID 27 (S): HA 4.761 4.761 4.543 0.218 RESID 27 (S): CA 56.661 56.661 58.020 -1.359 RESID 27 (S): CB 62.712 62.712 63.944 -1.232 RESID 27 (S): H 8.401 8.401 8.253 0.148 RESID 28 (R): N 115.199 115.199 123.320 -8.121 RESID 28 (R): HA 3.730 3.730 3.934 -0.204 RESID 28 (R): CA 60.378 60.378 59.980 0.398 RESID 28 (R): CB 29.600 29.600 29.985 -0.385 RESID 28 (R): H 8.150 8.150 8.946 -0.796 RESID 29 (Q): N 117.559 117.559 115.960 1.599 RESID 29 (Q): HA 4.112 4.112 4.098 0.014 RESID 29 (Q): CA 59.635 59.635 59.090 0.544 RESID 29 (Q): CB 28.118 28.118 27.635 0.483 RESID 29 (Q): H 8.674 8.674 8.825 -0.151 RESID 30 (T): N 119.900 119.900 116.325 3.575 RESID 30 (T): HA 4.373 4.373 4.297 0.076 RESID 30 (T): CA 68.235 68.235 66.354 1.881 RESID 30 (T): CB 66.938 66.938 68.643 -1.705 RESID 30 (T): H 7.995 7.995 8.069 -0.074 RESID 31 (I): N 119.083 119.083 123.558 -4.475 RESID 31 (I): HA 3.744 3.744 3.819 -0.075 RESID 31 (I): CA 62.316 62.316 63.898 -1.582 RESID 31 (I): CB 35.627 35.627 36.671 -1.044 RESID 31 (I): H 7.118 7.118 7.385 -0.267 RESID 32 (N): N 118.406 118.406 119.144 -0.738 RESID 32 (N): HA 4.326 4.326 4.398 -0.072 RESID 32 (N): CA 57.617 57.617 57.239 0.378 RESID 32 (N): CB 39.496 39.496 38.289 1.207 RESID 32 (N): H 8.533 8.533 8.717 -0.184 RESID 33 (G): N 125.014 125.014 108.999 16.015 RESID 33 (G): CA 47.690 47.690 47.136 0.554 RESID 33 (G): H 8.477 8.477 8.307 0.170 RESID 34 (I): N 122.677 122.677 123.095 -0.418 RESID 34 (I): HA 4.257 4.257 3.841 0.416 RESID 34 (I): CA 65.252 65.252 64.468 0.784 RESID 34 (I): CB 38.836 38.836 37.973 0.863 RESID 34 (I): H 8.178 8.178 7.534 0.644 RESID 35 (E): N 120.928 120.928 120.945 -0.017 RESID 35 (E): HA 4.163 4.163 4.012 0.151 RESID 35 (E): CA 60.330 60.330 59.795 0.535 RESID 35 (E): CB 29.402 29.402 29.440 -0.038 RESID 35 (E): H 8.537 8.537 8.868 -0.331 RESID 36 (K): N 116.174 116.174 118.069 -1.895 RESID 36 (K): HA 4.470 4.470 4.146 0.324 RESID 36 (K): CA 56.029 56.029 56.478 -0.449 RESID 36 (K): CB 32.489 32.489 32.084 0.405 RESID 36 (K): H 7.978 7.978 8.383 -0.405 RESID 37 (N): N 114.939 114.939 115.255 -0.316 RESID 37 (N): HA 4.668 4.668 4.379 0.289 RESID 37 (N): CA 55.052 55.052 54.655 0.397 RESID 37 (N): CB 37.529 37.529 36.911 0.618 RESID 37 (N): H 8.150 8.150 8.178 -0.028 RESID 38 (K): N 115.469 115.469 118.985 -3.516 RESID 38 (K): HA 4.385 4.385 4.088 0.297 RESID 38 (K): CA 56.760 56.760 58.646 -1.886 RESID 38 (K): CB 33.593 33.593 33.546 0.047 RESID 38 (K): H 8.586 8.586 8.320 0.266 RESID 39 (Y): N 117.011 117.011 111.596 5.415 RESID 39 (Y): HA 4.619 4.619 4.745 -0.126 RESID 39 (Y): CA 56.000 56.000 55.745 0.255 RESID 39 (Y): CB 40.453 40.453 39.299 1.154 RESID 39 (Y): H 7.028 7.028 7.129 -0.101 RESID 40 (N): N 123.592 123.592 119.417 4.175 RESID 40 (N): HA 5.181 5.181 4.946 0.235 RESID 40 (N): CA 50.235 50.235 50.238 -0.003 RESID 40 (N): CB 39.026 39.026 39.254 -0.228 RESID 40 (N): H 8.618 8.618 8.577 0.041 RESID 41 (P): HA 3.764 3.764 4.550 -0.786 RESID 41 (P): CA 63.048 63.048 62.543 0.505 RESID 41 (P): CB 32.133 32.133 32.158 -0.026 RESID 42 (S): N 125.240 125.240 115.081 10.159 RESID 42 (S): HA 4.530 4.530 4.306 0.224 RESID 42 (S): CA 58.052 58.052 57.775 0.277 RESID 42 (S): CB 64.643 64.643 63.895 0.747 RESID 42 (S): H 7.798 7.798 8.159 -0.361 RESID 43 (L): N 121.149 121.149 124.477 -3.328 RESID 43 (L): HA 3.865 3.865 4.006 -0.141 RESID 43 (L): CA 58.851 58.851 58.541 0.310 RESID 43 (L): CB 41.406 41.406 41.607 -0.201 RESID 43 (L): H 9.134 9.134 8.725 0.409 RESID 44 (Q): N 115.817 115.817 118.850 -3.033 RESID 44 (Q): HA 3.692 3.692 4.108 -0.416 RESID 44 (Q): CA 60.645 60.645 59.384 1.261 RESID 44 (Q): CB 28.800 28.800 28.311 0.489 RESID 44 (Q): H 8.743 8.743 8.607 0.136 RESID 45 (L): N 119.397 119.397 118.899 0.498 RESID 45 (L): HA 3.888 3.888 4.006 -0.118 RESID 45 (L): CA 55.056 55.056 57.474 -2.418 RESID 45 (L): CB 41.177 41.177 41.495 -0.318 RESID 45 (L): H 7.895 7.895 8.024 -0.129 RESID 46 (A): N 120.694 120.694 122.324 -1.630 RESID 46 (A): HA 3.992 3.992 4.002 -0.010 RESID 46 (A): CA 56.078 56.078 55.189 0.889 RESID 46 (A): CB 19.953 19.953 18.036 1.917 RESID 46 (A): H 8.437 8.437 8.514 -0.077 RESID 47 (L): N 116.298 116.298 118.786 -2.488 RESID 47 (L): HA 4.155 4.155 3.890 0.265 RESID 47 (L): CA 58.051 58.051 58.062 -0.011 RESID 47 (L): CB 42.583 42.583 41.576 1.007 RESID 47 (L): H 8.552 8.552 8.838 -0.286 RESID 48 (K): N 120.836 120.836 119.839 0.997 RESID 48 (K): HA 3.523 3.523 4.107 -0.584 RESID 48 (K): CA 60.462 60.462 60.188 0.274 RESID 48 (K): CB 33.135 33.135 32.479 0.656 RESID 48 (K): H 7.863 7.863 8.244 -0.381 RESID 49 (I): N 120.259 120.259 120.134 0.125 RESID 49 (I): HA 3.564 3.564 3.828 -0.264 RESID 49 (I): CA 67.534 67.534 65.244 2.290 RESID 49 (I): CB 38.203 38.203 37.842 0.361 RESID 49 (I): H 8.621 8.621 8.017 0.604 RESID 50 (A): N 120.672 120.672 123.600 -2.928 RESID 50 (A): HA 4.019 4.019 4.212 -0.193 RESID 50 (A): CA 56.007 56.007 55.122 0.885 RESID 50 (A): CB 18.555 18.555 18.460 0.095 RESID 50 (A): H 8.033 8.033 8.305 -0.272 RESID 51 (Y): N 117.393 117.393 120.248 -2.855 RESID 51 (Y): HA 4.306 4.306 4.054 0.252 RESID 51 (Y): CA 61.927 61.927 62.087 -0.160 RESID 51 (Y): CB 38.773 38.773 38.487 0.286 RESID 51 (Y): H 8.108 8.108 8.537 -0.429 RESID 52 (Y): N 118.419 118.419 118.652 -0.233 RESID 52 (Y): HA 4.290 4.290 4.029 0.261 RESID 52 (Y): CA 63.165 63.165 61.877 1.288 RESID 52 (Y): CB 38.028 38.028 38.744 -0.716 RESID 52 (Y): H 8.891 8.891 8.828 0.063 RESID 53 (L): N 115.657 115.657 116.237 -0.580 RESID 53 (L): HA 4.470 4.470 4.347 0.123 RESID 53 (L): CA 54.620 54.620 54.823 -0.203 RESID 53 (L): CB 40.646 40.646 41.889 -1.243 RESID 53 (L): H 8.182 8.182 8.306 -0.124 RESID 54 (N): N 122.127 122.127 115.430 6.697 RESID 54 (N): HA 4.408 4.408 4.307 0.101 RESID 54 (N): CA 54.168 54.168 54.205 -0.037 RESID 54 (N): CB 38.167 38.167 37.410 0.757 RESID 54 (N): H 8.048 8.048 7.994 0.054 RESID 55 (T): N 115.087 115.087 115.121 -0.034 RESID 55 (T): HA 4.902 4.902 4.781 0.121 RESID 55 (T): CA 60.449 60.449 60.217 0.232 RESID 55 (T): CB 75.269 75.269 70.810 4.459 RESID 55 (T): H 8.134 8.134 8.133 0.001 RESID 56 (P): HA 4.589 4.589 4.551 0.038 RESID 56 (P): CA 63.145 63.145 62.830 0.315 RESID 56 (P): CB 32.481 32.481 32.573 -0.092 RESID 57 (L): N 127.729 127.729 126.139 1.590 RESID 57 (L): HA 3.990 3.990 4.140 -0.150 RESID 57 (L): CA 60.498 60.498 58.758 1.740 RESID 57 (L): CB 42.043 42.043 42.166 -0.123 RESID 57 (L): H 9.788 9.788 8.608 1.180 RESID 58 (E): N 123.764 123.764 116.955 6.809 RESID 58 (E): HA 4.834 4.834 4.400 0.434 RESID 58 (E): CA 59.038 59.038 58.856 0.182 RESID 58 (E): CB 29.608 29.608 29.246 0.362 RESID 58 (E): H 9.188 9.188 8.523 0.665 RESID 59 (D): N 117.867 117.867 117.807 0.060 RESID 59 (D): HA 4.601 4.601 4.475 0.126 RESID 59 (D): CA 56.173 56.173 56.340 -0.167 RESID 59 (D): CB 40.541 40.541 40.805 -0.264 RESID 59 (D): H 7.910 7.910 7.824 0.086 RESID 60 (I): N 119.503 119.503 117.455 2.048 RESID 60 (I): HA 3.511 3.511 3.657 -0.146 RESID 60 (I): CA 64.347 64.347 63.737 0.610 RESID 60 (I): CB 39.966 39.966 38.438 1.528 RESID 60 (I): H 8.104 8.104 7.044 1.060 RESID 61 (F): N 116.398 116.398 117.568 -1.170 RESID 61 (F): HA 5.460 5.460 5.484 -0.024 RESID 61 (F): CA 56.008 56.008 55.576 0.432 RESID 61 (F): CB 42.831 42.831 40.398 2.433 RESID 61 (F): H 8.463 8.463 8.749 -0.286 RESID 62 (Q): N 117.212 117.212 121.216 -4.004 RESID 62 (Q): HA 5.001 5.001 4.812 0.189 RESID 62 (Q): CA 54.579 54.579 53.660 0.919 RESID 62 (Q): CB 32.378 32.378 31.328 1.050 RESID 62 (Q): H 8.572 8.572 8.801 -0.229 RESID 63 (W): N 125.622 125.622 129.525 -3.903 RESID 63 (W): HA 5.176 5.176 4.982 0.194 RESID 63 (W): CA 57.152 57.152 57.670 -0.518 RESID 63 (W): CB 31.254 31.254 29.869 1.385 RESID 63 (W): H 9.278 9.278 8.952 0.326 RESID 64 (Q): N 126.649 126.649 127.528 -0.879 RESID 64 (Q): HA 4.206 4.206 4.546 -0.340 RESID 64 (Q): CA 51.887 51.887 52.727 -0.840 RESID 64 (Q): CB 31.164 31.164 29.589 1.575 RESID 64 (Q): H 7.841 7.841 8.642 -0.801 RESID 65 (P): HA 4.606 4.606 3.800 0.806 RESID 65 (P): CA 62.102 62.102 62.713 -0.611 RESID 65 (P): CB 32.050 32.050 32.125 -0.075 N HA C CA CB H RESID 3 (I): 1.530 0.145 ----- 0.030 -0.289 0.368 RESID 4 (N): -2.341 0.555 ----- -0.459 2.316 -0.297 RESID 5 (N): -1.918 0.550 ----- -0.684 0.899 0.378 RESID 6 (L): -2.218 -0.070 ----- 0.895 -0.212 -0.726 RESID 7 (K): 0.410 -0.099 ----- 1.646 1.978 0.365 RESID 8 (L): -4.200 0.027 ----- 0.851 0.741 -0.155 RESID 9 (I): -0.156 0.240 ----- -2.360 -0.822 -0.043 RESID 10 (R): -0.265 0.004 ----- 1.232 -1.193 0.107 RESID 11 (E): -1.914 0.067 ----- 1.031 0.315 0.272 RESID 12 (K): 2.434 0.161 ----- 0.537 0.109 0.321 RESID 13 (K): -1.369 0.116 ----- -1.613 -0.273 -0.615 RESID 14 (K): 2.838 -0.042 ----- 0.443 -1.115 -0.263 RESID 15 (I): -1.969 0.158 ----- 0.614 0.625 -0.337 RESID 16 (S): 2.572 -0.040 ----- -1.478 1.096 -0.411 RESID 17 (Q): -3.391 -0.193 ----- 1.121 1.111 0.467 RESID 18 (S): -2.009 0.672 ----- 1.742 3.352 0.083 RESID 19 (E): 2.243 -0.048 ----- 0.721 1.187 -0.209 RESID 20 (L): -2.194 0.174 ----- 0.257 0.075 0.193 RESID 21 (A): -1.760 -0.221 ----- 0.600 -0.492 -0.125 RESID 22 (A): -4.004 0.216 ----- 0.286 -0.240 -0.376 RESID 23 (L): -0.084 0.470 ----- 0.563 0.914 -0.523 RESID 24 (L): -2.455 0.083 ----- -0.904 1.976 -0.944 RESID 25 (E): 1.096 -0.137 ----- 0.594 0.119 -0.334 RESID 26 (V): -2.156 0.264 ----- -0.836 0.100 -0.126 RESID 27 (S): -1.874 0.218 ----- -1.359 -1.232 0.148 RESID 28 (R): -8.121 -0.204 ----- 0.398 -0.385 -0.796 RESID 29 (Q): 1.599 0.014 ----- 0.544 0.483 -0.151 RESID 30 (T): 3.575 0.076 ----- 1.881 -1.705 -0.074 RESID 31 (I): -4.475 -0.075 ----- -1.582 -1.044 -0.267 RESID 32 (N): -0.738 -0.072 ----- 0.378 1.207 -0.184 RESID 33 (G): 16.015 ----- ----- 0.554 ----- 0.170 RESID 34 (I): -0.418 0.416 ----- 0.784 0.863 0.644 RESID 35 (E): -0.017 0.151 ----- 0.535 -0.038 -0.331 RESID 36 (K): -1.895 0.324 ----- -0.449 0.405 -0.405 RESID 37 (N): -0.316 0.289 ----- 0.397 0.618 -0.028 RESID 38 (K): -3.516 0.297 ----- -1.886 0.047 0.266 RESID 39 (Y): 5.415 -0.126 ----- 0.255 1.154 -0.101 RESID 40 (N): 4.175 0.235 ----- -0.003 -0.228 0.041 RESID 41 (P): ----- -0.786 ----- 0.505 -0.026 ----- RESID 42 (S): 10.159 0.224 ----- 0.277 0.747 -0.361 RESID 43 (L): -3.328 -0.141 ----- 0.310 -0.201 0.409 RESID 44 (Q): -3.033 -0.416 ----- 1.261 0.489 0.136 RESID 45 (L): 0.498 -0.118 ----- -2.418 -0.318 -0.129 RESID 46 (A): -1.630 -0.010 ----- 0.889 1.917 -0.077 RESID 47 (L): -2.488 0.265 ----- -0.011 1.007 -0.286 RESID 48 (K): 0.997 -0.584 ----- 0.274 0.656 -0.381 RESID 49 (I): 0.125 -0.264 ----- 2.290 0.361 0.604 RESID 50 (A): -2.928 -0.193 ----- 0.885 0.095 -0.272 RESID 51 (Y): -2.855 0.252 ----- -0.160 0.286 -0.429 RESID 52 (Y): -0.233 0.261 ----- 1.288 -0.716 0.063 RESID 53 (L): -0.580 0.123 ----- -0.203 -1.243 -0.124 RESID 54 (N): 6.697 0.101 ----- -0.037 0.757 0.054 RESID 55 (T): -0.034 0.121 ----- 0.232 4.459 0.001 RESID 56 (P): ----- 0.038 ----- 0.315 -0.092 ----- RESID 57 (L): 1.590 -0.150 ----- 1.740 -0.123 1.180 RESID 58 (E): 6.809 0.434 ----- 0.182 0.362 0.665 RESID 59 (D): 0.060 0.126 ----- -0.167 -0.264 0.086 RESID 60 (I): 2.048 -0.146 ----- 0.610 1.528 1.060 RESID 61 (F): -1.170 -0.024 ----- 0.432 2.433 -0.286 RESID 62 (Q): -4.004 0.189 ----- 0.919 1.050 -0.229 RESID 63 (W): -3.903 0.194 ----- -0.518 1.385 0.326 RESID 64 (Q): -0.879 -0.340 ----- -0.840 1.575 -0.801 RESID 65 (P): ----- 0.806 ----- -0.611 -0.075 ----- DATA CS_STAT_INFO N RMS: 3.697 ppm Count: 61 Average Difference: 0.123 +/- 3.725 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 65 Average Difference: -0.074 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 64 Average Difference: -0.203 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 63 Average Difference: -0.452 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 61 Average Difference: 0.030 +/- 0.432 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 122.509 1.221 RESID 2 (I): HA 4.987 4.987 4.825 0.162 RESID 2 (I): CA 60.330 60.330 60.339 -0.009 RESID 2 (I): CB 39.577 39.577 39.826 -0.249 RESID 2 (I): H 8.813 8.813 7.888 0.925 RESID 3 (I): N 129.451 129.451 128.998 0.453 RESID 3 (I): HA 4.314 4.314 4.063 0.251 RESID 3 (I): CA 60.712 60.712 61.840 -1.128 RESID 3 (I): CB 38.857 38.857 39.039 -0.182 RESID 3 (I): H 9.355 9.355 9.103 0.252 RESID 4 (N): N 124.242 124.242 125.831 -1.589 RESID 4 (N): HA 5.450 5.450 5.251 0.199 RESID 4 (N): CA 51.740 51.740 51.985 -0.245 RESID 4 (N): CB 41.558 41.558 39.823 1.735 RESID 4 (N): H 8.823 8.823 8.721 0.102 RESID 5 (N): N 121.916 121.916 123.611 -1.695 RESID 5 (N): HA 5.380 5.380 4.831 0.549 RESID 5 (N): CA 52.021 52.021 52.831 -0.810 RESID 5 (N): CB 40.137 40.137 39.066 1.071 RESID 5 (N): H 9.356 9.356 9.082 0.274 RESID 6 (L): N 120.873 120.873 122.934 -2.061 RESID 6 (L): HA 3.742 3.742 3.746 -0.004 RESID 6 (L): CA 60.105 60.105 58.968 1.137 RESID 6 (L): CB 41.355 41.355 41.547 -0.192 RESID 6 (L): H 8.419 8.419 8.988 -0.569 RESID 7 (K): N 118.232 118.232 118.073 0.159 RESID 7 (K): HA 3.885 3.885 3.940 -0.055 RESID 7 (K): CA 60.857 60.857 59.544 1.313 RESID 7 (K): CB 32.853 32.853 31.024 1.829 RESID 7 (K): H 8.820 8.820 8.386 0.434 RESID 8 (L): N 116.679 116.679 120.953 -4.274 RESID 8 (L): HA 4.114 4.114 4.074 0.040 RESID 8 (L): CA 58.218 58.218 57.354 0.864 RESID 8 (L): CB 42.578 42.578 41.790 0.788 RESID 8 (L): H 7.443 7.443 7.642 -0.199 RESID 9 (I): N 119.043 119.043 118.991 0.052 RESID 9 (I): HA 3.779 3.779 3.556 0.223 RESID 9 (I): CA 63.406 63.406 65.408 -2.002 RESID 9 (I): CB 36.925 36.925 37.578 -0.653 RESID 9 (I): H 8.133 8.133 8.545 -0.412 RESID 10 (R): N 120.200 120.200 120.680 -0.480 RESID 10 (R): HA 3.842 3.842 3.830 0.012 RESID 10 (R): CA 61.277 61.277 60.080 1.198 RESID 10 (R): CB 29.034 29.034 30.165 -1.131 RESID 10 (R): H 9.128 9.128 8.892 0.236 RESID 11 (E): N 116.457 116.457 118.129 -1.672 RESID 11 (E): HA 4.114 4.114 4.088 0.026 RESID 11 (E): CA 59.936 59.936 58.649 1.287 RESID 11 (E): CB 29.464 29.464 29.128 0.336 RESID 11 (E): H 8.555 8.555 8.613 -0.058 RESID 12 (K): N 122.500 122.500 119.824 2.676 RESID 12 (K): HA 4.163 4.163 4.075 0.088 RESID 12 (K): CA 59.966 59.966 58.794 1.172 RESID 12 (K): CB 32.548 32.548 32.576 -0.028 RESID 12 (K): H 8.169 8.169 7.721 0.448 RESID 13 (K): N 116.690 116.690 115.046 1.644 RESID 13 (K): HA 4.265 4.265 4.263 0.002 RESID 13 (K): CA 55.620 55.620 55.313 0.307 RESID 13 (K): CB 32.099 32.099 32.018 0.081 RESID 13 (K): H 7.748 7.748 8.118 -0.370 RESID 14 (K): N 115.251 115.251 114.335 0.916 RESID 14 (K): HA 3.914 3.914 3.929 -0.015 RESID 14 (K): CA 57.467 57.467 57.055 0.412 RESID 14 (K): CB 28.915 28.915 29.771 -0.856 RESID 14 (K): H 7.978 7.978 7.569 0.409 RESID 15 (I): N 118.640 118.640 120.254 -1.614 RESID 15 (I): HA 4.567 4.567 4.254 0.313 RESID 15 (I): CA 59.621 59.621 59.697 -0.076 RESID 15 (I): CB 41.173 41.173 40.081 1.091 RESID 15 (I): H 7.508 7.508 7.997 -0.489 RESID 16 (S): N 124.827 124.827 122.254 2.573 RESID 16 (S): HA 4.559 4.559 4.560 -0.001 RESID 16 (S): CA 57.422 57.422 58.930 -1.508 RESID 16 (S): CB 65.249 65.249 64.051 1.198 RESID 16 (S): H 9.220 9.220 9.658 -0.438 RESID 17 (Q): N 120.457 120.457 123.201 -2.744 RESID 17 (Q): HA 3.751 3.751 3.932 -0.181 RESID 17 (Q): CA 61.277 61.277 60.472 0.805 RESID 17 (Q): CB 29.601 29.601 28.566 1.035 RESID 17 (Q): H 9.364 9.364 8.946 0.418 RESID 18 (S): N 112.796 112.796 114.963 -2.167 RESID 18 (S): HA 4.739 4.739 4.062 0.677 RESID 18 (S): CA 63.145 63.145 61.636 1.509 RESID 18 (S): CB 65.724 65.724 62.427 3.297 RESID 18 (S): H 8.680 8.680 8.654 0.026 RESID 19 (E): N 124.363 124.363 122.260 2.103 RESID 19 (E): HA 4.070 4.070 4.118 -0.048 RESID 19 (E): CA 59.310 59.310 58.745 0.565 RESID 19 (E): CB 30.191 30.191 29.007 1.184 RESID 19 (E): H 8.145 8.145 8.346 -0.201 RESID 20 (L): N 119.741 119.741 121.945 -2.204 RESID 20 (L): HA 4.100 4.100 3.900 0.200 RESID 20 (L): CA 58.107 58.107 57.835 0.272 RESID 20 (L): CB 41.555 41.555 41.450 0.105 RESID 20 (L): H 8.161 8.161 8.176 -0.015 RESID 21 (A): N 119.970 119.970 121.700 -1.730 RESID 21 (A): HA 3.689 3.689 3.910 -0.221 RESID 21 (A): CA 55.820 55.820 55.238 0.582 RESID 21 (A): CB 17.398 17.398 17.959 -0.561 RESID 21 (A): H 8.436 8.436 8.560 -0.124 RESID 22 (A): N 117.873 117.873 121.844 -3.971 RESID 22 (A): HA 4.204 4.204 3.985 0.219 RESID 22 (A): CA 55.061 55.061 54.775 0.286 RESID 22 (A): CB 18.235 18.235 18.491 -0.256 RESID 22 (A): H 7.709 7.709 8.021 -0.312 RESID 23 (L): N 118.771 118.771 118.782 -0.011 RESID 23 (L): HA 3.915 3.915 3.487 0.428 RESID 23 (L): CA 57.650 57.650 57.216 0.434 RESID 23 (L): CB 41.934 41.934 40.668 1.266 RESID 23 (L): H 7.543 7.543 8.251 -0.708 RESID 24 (L): N 114.703 114.703 118.084 -3.381 RESID 24 (L): HA 4.262 4.262 4.194 0.068 RESID 24 (L): CA 55.851 55.851 57.337 -1.486 RESID 24 (L): CB 43.983 43.983 41.962 2.021 RESID 24 (L): H 7.430 7.430 8.519 -1.089 RESID 25 (E): N 115.450 115.450 113.977 1.473 RESID 25 (E): HA 3.906 3.906 3.990 -0.084 RESID 25 (E): CA 57.786 57.786 57.124 0.662 RESID 25 (E): CB 27.543 27.543 27.688 -0.145 RESID 25 (E): H 7.987 7.987 8.327 -0.340 RESID 26 (V): N 110.029 110.029 113.063 -3.034 RESID 26 (V): HA 4.840 4.840 4.633 0.207 RESID 26 (V): CA 58.831 58.831 58.944 -0.113 RESID 26 (V): CB 35.589 35.589 35.297 0.292 RESID 26 (V): H 7.908 7.908 7.968 -0.060 RESID 27 (S): N 114.372 114.372 115.929 -1.557 RESID 27 (S): HA 4.761 4.761 4.528 0.233 RESID 27 (S): CA 56.661 56.661 57.678 -1.017 RESID 27 (S): CB 62.712 62.712 64.363 -1.651 RESID 27 (S): H 8.401 8.401 8.144 0.257 RESID 28 (R): N 115.199 115.199 123.031 -7.832 RESID 28 (R): HA 3.730 3.730 3.977 -0.247 RESID 28 (R): CA 60.378 60.378 59.836 0.542 RESID 28 (R): CB 29.600 29.600 30.103 -0.503 RESID 28 (R): H 8.150 8.150 8.902 -0.752 RESID 29 (Q): N 117.559 117.559 116.318 1.241 RESID 29 (Q): HA 4.112 4.112 4.111 0.001 RESID 29 (Q): CA 59.635 59.635 59.329 0.306 RESID 29 (Q): CB 28.118 28.118 28.152 -0.034 RESID 29 (Q): H 8.674 8.674 8.888 -0.214 RESID 30 (T): N 119.900 119.900 116.414 3.486 RESID 30 (T): HA 4.373 4.373 4.279 0.094 RESID 30 (T): CA 68.235 68.235 66.412 1.823 RESID 30 (T): CB 66.938 66.938 68.550 -1.612 RESID 30 (T): H 7.995 7.995 7.754 0.241 RESID 31 (I): N 119.083 119.083 123.193 -4.110 RESID 31 (I): HA 3.744 3.744 3.812 -0.068 RESID 31 (I): CA 62.316 62.316 63.743 -1.427 RESID 31 (I): CB 35.627 35.627 36.520 -0.893 RESID 31 (I): H 7.118 7.118 7.369 -0.251 RESID 32 (N): N 118.406 118.406 119.208 -0.802 RESID 32 (N): HA 4.326 4.326 4.413 -0.087 RESID 32 (N): CA 57.617 57.617 57.321 0.296 RESID 32 (N): CB 39.496 39.496 38.370 1.126 RESID 32 (N): H 8.533 8.533 8.628 -0.095 RESID 33 (G): N 125.014 125.014 109.236 15.778 RESID 33 (G): CA 47.690 47.690 47.168 0.522 RESID 33 (G): H 8.477 8.477 8.753 -0.276 RESID 34 (I): N 122.677 122.677 122.969 -0.292 RESID 34 (I): HA 4.257 4.257 3.853 0.404 RESID 34 (I): CA 65.252 65.252 62.721 2.531 RESID 34 (I): CB 38.836 38.836 36.961 1.875 RESID 34 (I): H 8.178 8.178 7.699 0.479 RESID 35 (E): N 120.928 120.928 121.303 -0.375 RESID 35 (E): HA 4.163 4.163 4.000 0.163 RESID 35 (E): CA 60.330 60.330 59.955 0.375 RESID 35 (E): CB 29.402 29.402 29.504 -0.102 RESID 35 (E): H 8.537 8.537 8.817 -0.280 RESID 36 (K): N 116.174 116.174 117.464 -1.290 RESID 36 (K): HA 4.470 4.470 4.215 0.256 RESID 36 (K): CA 56.029 56.029 55.575 0.454 RESID 36 (K): CB 32.489 32.489 31.536 0.953 RESID 36 (K): H 7.978 7.978 7.864 0.114 RESID 37 (N): N 114.939 114.939 114.952 -0.013 RESID 37 (N): HA 4.668 4.668 4.357 0.311 RESID 37 (N): CA 55.052 55.052 54.423 0.629 RESID 37 (N): CB 37.529 37.529 36.106 1.423 RESID 37 (N): H 8.150 8.150 8.220 -0.070 RESID 38 (K): N 115.469 115.469 118.758 -3.289 RESID 38 (K): HA 4.385 4.385 4.040 0.345 RESID 38 (K): CA 56.760 56.760 58.776 -2.016 RESID 38 (K): CB 33.593 33.593 33.342 0.251 RESID 38 (K): H 8.586 8.586 8.351 0.235 RESID 39 (Y): N 117.011 117.011 112.385 4.626 RESID 39 (Y): HA 4.619 4.619 4.770 -0.151 RESID 39 (Y): CA 56.000 56.000 55.526 0.474 RESID 39 (Y): CB 40.453 40.453 39.464 0.989 RESID 39 (Y): H 7.028 7.028 7.003 0.025 RESID 40 (N): N 123.592 123.592 119.841 3.751 RESID 40 (N): HA 5.181 5.181 4.847 0.334 RESID 40 (N): CA 50.235 50.235 51.032 -0.797 RESID 40 (N): CB 39.026 39.026 39.227 -0.201 RESID 40 (N): H 8.618 8.618 8.502 0.116 RESID 41 (P): HA 3.764 3.764 4.416 -0.652 RESID 41 (P): CA 63.048 63.048 62.363 0.685 RESID 41 (P): CB 32.133 32.133 32.076 0.057 RESID 42 (S): N 125.240 125.240 115.456 9.784 RESID 42 (S): HA 4.530 4.530 4.298 0.232 RESID 42 (S): CA 58.052 58.052 57.692 0.360 RESID 42 (S): CB 64.643 64.643 63.550 1.093 RESID 42 (S): H 7.798 7.798 8.254 -0.456 RESID 43 (L): N 121.149 121.149 125.267 -4.118 RESID 43 (L): HA 3.865 3.865 4.056 -0.191 RESID 43 (L): CA 58.851 58.851 58.588 0.263 RESID 43 (L): CB 41.406 41.406 41.732 -0.326 RESID 43 (L): H 9.134 9.134 8.667 0.467 RESID 44 (Q): N 115.817 115.817 118.890 -3.073 RESID 44 (Q): HA 3.692 3.692 4.076 -0.384 RESID 44 (Q): CA 60.645 60.645 59.521 1.124 RESID 44 (Q): CB 28.800 28.800 28.293 0.507 RESID 44 (Q): H 8.743 8.743 8.599 0.144 RESID 45 (L): N 119.397 119.397 119.373 0.024 RESID 45 (L): HA 3.888 3.888 4.070 -0.182 RESID 45 (L): CA 55.056 55.056 58.050 -2.994 RESID 45 (L): CB 41.177 41.177 41.154 0.023 RESID 45 (L): H 7.895 7.895 8.074 -0.179 RESID 46 (A): N 120.694 120.694 122.348 -1.654 RESID 46 (A): HA 3.992 3.992 4.031 -0.039 RESID 46 (A): CA 56.078 56.078 55.348 0.730 RESID 46 (A): CB 19.953 19.953 18.099 1.854 RESID 46 (A): H 8.437 8.437 8.802 -0.365 RESID 47 (L): N 116.298 116.298 118.720 -2.422 RESID 47 (L): HA 4.155 4.155 3.907 0.248 RESID 47 (L): CA 58.051 58.051 58.099 -0.049 RESID 47 (L): CB 42.583 42.583 41.603 0.980 RESID 47 (L): H 8.552 8.552 8.852 -0.300 RESID 48 (K): N 120.836 120.836 120.088 0.748 RESID 48 (K): HA 3.523 3.523 3.959 -0.436 RESID 48 (K): CA 60.462 60.462 60.294 0.168 RESID 48 (K): CB 33.135 33.135 32.534 0.601 RESID 48 (K): H 7.863 7.863 8.627 -0.764 RESID 49 (I): N 120.259 120.259 120.121 0.138 RESID 49 (I): HA 3.564 3.564 3.869 -0.305 RESID 49 (I): CA 67.534 67.534 65.322 2.212 RESID 49 (I): CB 38.203 38.203 37.894 0.309 RESID 49 (I): H 8.621 8.621 8.588 0.033 RESID 50 (A): N 120.672 120.672 123.776 -3.104 RESID 50 (A): HA 4.019 4.019 4.176 -0.157 RESID 50 (A): CA 56.007 56.007 55.160 0.847 RESID 50 (A): CB 18.555 18.555 18.354 0.202 RESID 50 (A): H 8.033 8.033 8.350 -0.317 RESID 51 (Y): N 117.393 117.393 120.363 -2.970 RESID 51 (Y): HA 4.306 4.306 4.051 0.255 RESID 51 (Y): CA 61.927 61.927 62.274 -0.347 RESID 51 (Y): CB 38.773 38.773 38.526 0.247 RESID 51 (Y): H 8.108 8.108 8.682 -0.574 RESID 52 (Y): N 118.419 118.419 118.758 -0.339 RESID 52 (Y): HA 4.290 4.290 4.351 -0.061 RESID 52 (Y): CA 63.165 63.165 62.002 1.163 RESID 52 (Y): CB 38.028 38.028 38.803 -0.776 RESID 52 (Y): H 8.891 8.891 8.823 0.068 RESID 53 (L): N 115.657 115.657 116.513 -0.856 RESID 53 (L): HA 4.470 4.470 4.482 -0.012 RESID 53 (L): CA 54.620 54.620 54.504 0.116 RESID 53 (L): CB 40.646 40.646 41.932 -1.286 RESID 53 (L): H 8.182 8.182 8.591 -0.409 RESID 54 (N): N 122.127 122.127 116.718 5.409 RESID 54 (N): HA 4.408 4.408 4.248 0.160 RESID 54 (N): CA 54.168 54.168 54.060 0.108 RESID 54 (N): CB 38.167 38.167 37.626 0.541 RESID 54 (N): H 8.048 8.048 7.786 0.262 RESID 55 (T): N 115.087 115.087 115.419 -0.332 RESID 55 (T): HA 4.902 4.902 4.787 0.115 RESID 55 (T): CA 60.449 60.449 60.211 0.239 RESID 55 (T): CB 75.269 75.269 70.606 4.662 RESID 55 (T): H 8.134 8.134 8.163 -0.029 RESID 56 (P): HA 4.589 4.589 4.460 0.129 RESID 56 (P): CA 63.145 63.145 62.781 0.364 RESID 56 (P): CB 32.481 32.481 32.395 0.086 RESID 57 (L): N 127.729 127.729 127.278 0.451 RESID 57 (L): HA 3.990 3.990 4.111 -0.121 RESID 57 (L): CA 60.498 60.498 58.535 1.963 RESID 57 (L): CB 42.043 42.043 41.962 0.082 RESID 57 (L): H 9.788 9.788 8.558 1.230 RESID 58 (E): N 123.764 123.764 119.070 4.694 RESID 58 (E): HA 4.834 4.834 4.342 0.492 RESID 58 (E): CA 59.038 59.038 58.862 0.176 RESID 58 (E): CB 29.608 29.608 28.875 0.734 RESID 58 (E): H 9.188 9.188 8.639 0.549 RESID 59 (D): N 117.867 117.867 117.741 0.126 RESID 59 (D): HA 4.601 4.601 4.380 0.221 RESID 59 (D): CA 56.173 56.173 56.175 -0.002 RESID 59 (D): CB 40.541 40.541 40.627 -0.085 RESID 59 (D): H 7.910 7.910 8.179 -0.269 RESID 60 (I): N 119.503 119.503 117.130 2.373 RESID 60 (I): HA 3.511 3.511 3.739 -0.228 RESID 60 (I): CA 64.347 64.347 63.214 1.133 RESID 60 (I): CB 39.966 39.966 38.717 1.249 RESID 60 (I): H 8.104 8.104 7.055 1.049 RESID 61 (F): N 116.398 116.398 117.030 -0.632 RESID 61 (F): HA 5.460 5.460 5.646 -0.186 RESID 61 (F): CA 56.008 56.008 55.533 0.475 RESID 61 (F): CB 42.831 42.831 41.241 1.590 RESID 61 (F): H 8.463 8.463 8.634 -0.171 RESID 62 (Q): N 117.212 117.212 120.298 -3.086 RESID 62 (Q): HA 5.001 5.001 4.809 0.192 RESID 62 (Q): CA 54.579 54.579 53.949 0.630 RESID 62 (Q): CB 32.378 32.378 32.243 0.134 RESID 62 (Q): H 8.572 8.572 9.126 -0.554 RESID 63 (W): N 125.622 125.622 127.836 -2.214 RESID 63 (W): HA 5.176 5.176 4.960 0.216 RESID 63 (W): CA 57.152 57.152 57.474 -0.322 RESID 63 (W): CB 31.254 31.254 29.713 1.541 RESID 63 (W): H 9.278 9.278 8.822 0.456 RESID 64 (Q): N 126.649 126.649 127.922 -1.273 RESID 64 (Q): HA 4.206 4.206 4.561 -0.355 RESID 64 (Q): CA 51.887 51.887 53.806 -1.919 RESID 64 (Q): CB 31.164 31.164 28.788 2.376 RESID 64 (Q): H 7.841 7.841 7.974 -0.133 RESID 65 (P): HA 4.606 4.606 3.759 0.847 RESID 65 (P): CA 62.102 62.102 63.559 -1.457 RESID 65 (P): CB 32.050 32.050 31.693 0.357 N HA C CA CB H RESID 3 (I): 0.453 0.251 ----- -1.128 -0.182 0.252 RESID 4 (N): -1.589 0.199 ----- -0.245 1.735 0.102 RESID 5 (N): -1.695 0.549 ----- -0.810 1.071 0.274 RESID 6 (L): -2.061 -0.004 ----- 1.137 -0.192 -0.569 RESID 7 (K): 0.159 -0.055 ----- 1.313 1.829 0.434 RESID 8 (L): -4.274 0.040 ----- 0.864 0.788 -0.199 RESID 9 (I): 0.052 0.223 ----- -2.002 -0.653 -0.412 RESID 10 (R): -0.480 0.012 ----- 1.198 -1.131 0.236 RESID 11 (E): -1.672 0.026 ----- 1.287 0.336 -0.058 RESID 12 (K): 2.676 0.088 ----- 1.172 -0.028 0.448 RESID 13 (K): 1.644 0.002 ----- 0.307 0.081 -0.370 RESID 14 (K): 0.916 -0.015 ----- 0.412 -0.856 0.409 RESID 15 (I): -1.614 0.313 ----- -0.076 1.091 -0.489 RESID 16 (S): 2.573 -0.001 ----- -1.508 1.198 -0.438 RESID 17 (Q): -2.744 -0.181 ----- 0.805 1.035 0.418 RESID 18 (S): -2.167 0.677 ----- 1.509 3.297 0.026 RESID 19 (E): 2.103 -0.048 ----- 0.565 1.184 -0.201 RESID 20 (L): -2.204 0.200 ----- 0.272 0.105 -0.015 RESID 21 (A): -1.730 -0.221 ----- 0.582 -0.561 -0.124 RESID 22 (A): -3.971 0.219 ----- 0.286 -0.256 -0.312 RESID 23 (L): -0.011 0.428 ----- 0.434 1.266 -0.708 RESID 24 (L): -3.381 0.068 ----- -1.486 2.021 -1.089 RESID 25 (E): 1.473 -0.084 ----- 0.662 -0.145 -0.340 RESID 26 (V): -3.034 0.207 ----- -0.113 0.292 -0.060 RESID 27 (S): -1.557 0.233 ----- -1.017 -1.651 0.257 RESID 28 (R): -7.832 -0.247 ----- 0.542 -0.503 -0.752 RESID 29 (Q): 1.241 0.001 ----- 0.306 -0.034 -0.214 RESID 30 (T): 3.486 0.094 ----- 1.823 -1.612 0.241 RESID 31 (I): -4.110 -0.068 ----- -1.427 -0.893 -0.251 RESID 32 (N): -0.802 -0.087 ----- 0.296 1.126 -0.095 RESID 33 (G): 15.778 ----- ----- 0.522 ----- -0.276 RESID 34 (I): -0.292 0.404 ----- 2.531 1.875 0.479 RESID 35 (E): -0.375 0.163 ----- 0.375 -0.102 -0.280 RESID 36 (K): -1.290 0.256 ----- 0.454 0.953 0.114 RESID 37 (N): -0.013 0.311 ----- 0.629 1.423 -0.070 RESID 38 (K): -3.289 0.345 ----- -2.016 0.251 0.235 RESID 39 (Y): 4.626 -0.151 ----- 0.474 0.989 0.025 RESID 40 (N): 3.751 0.334 ----- -0.797 -0.201 0.116 RESID 41 (P): ----- -0.652 ----- 0.685 0.057 ----- RESID 42 (S): 9.784 0.232 ----- 0.360 1.093 -0.456 RESID 43 (L): -4.118 -0.191 ----- 0.263 -0.326 0.467 RESID 44 (Q): -3.073 -0.384 ----- 1.124 0.507 0.144 RESID 45 (L): 0.024 -0.182 ----- -2.994 0.023 -0.179 RESID 46 (A): -1.654 -0.039 ----- 0.730 1.854 -0.365 RESID 47 (L): -2.422 0.248 ----- -0.049 0.980 -0.300 RESID 48 (K): 0.748 -0.436 ----- 0.168 0.601 -0.764 RESID 49 (I): 0.138 -0.305 ----- 2.212 0.309 0.033 RESID 50 (A): -3.104 -0.157 ----- 0.847 0.202 -0.317 RESID 51 (Y): -2.970 0.255 ----- -0.347 0.247 -0.574 RESID 52 (Y): -0.339 -0.061 ----- 1.163 -0.776 0.068 RESID 53 (L): -0.856 -0.012 ----- 0.116 -1.286 -0.409 RESID 54 (N): 5.409 0.160 ----- 0.108 0.541 0.262 RESID 55 (T): -0.332 0.115 ----- 0.239 4.662 -0.029 RESID 56 (P): ----- 0.129 ----- 0.364 0.086 ----- RESID 57 (L): 0.451 -0.121 ----- 1.963 0.082 1.230 RESID 58 (E): 4.694 0.492 ----- 0.176 0.734 0.549 RESID 59 (D): 0.126 0.221 ----- -0.002 -0.085 -0.269 RESID 60 (I): 2.373 -0.228 ----- 1.133 1.249 1.049 RESID 61 (F): -0.632 -0.186 ----- 0.475 1.590 -0.171 RESID 62 (Q): -3.086 0.192 ----- 0.630 0.134 -0.554 RESID 63 (W): -2.214 0.216 ----- -0.322 1.541 0.456 RESID 64 (Q): -1.273 -0.355 ----- -1.919 2.376 -0.133 RESID 65 (P): ----- 0.847 ----- -1.457 0.357 ----- DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 61 Average Difference: 0.203 +/- 3.487 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 65 Average Difference: -0.073 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 64 Average Difference: -0.215 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 63 Average Difference: -0.499 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 61 Average Difference: 0.043 +/- 0.438 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.300 2.430 RESID 2 (I): HA 4.987 4.987 4.943 0.044 RESID 2 (I): CA 60.330 60.330 60.207 0.123 RESID 2 (I): CB 39.577 39.577 39.389 0.188 RESID 2 (I): H 8.813 8.813 7.773 1.040 RESID 3 (I): N 129.451 129.451 128.964 0.487 RESID 3 (I): HA 4.314 4.314 4.179 0.135 RESID 3 (I): CA 60.712 60.712 60.627 0.085 RESID 3 (I): CB 38.857 38.857 39.175 -0.318 RESID 3 (I): H 9.355 9.355 9.136 0.219 RESID 4 (N): N 124.242 124.242 126.186 -1.944 RESID 4 (N): HA 5.450 5.450 4.876 0.574 RESID 4 (N): CA 51.740 51.740 52.530 -0.790 RESID 4 (N): CB 41.558 41.558 38.895 2.663 RESID 4 (N): H 8.823 8.823 8.911 -0.088 RESID 5 (N): N 121.916 121.916 123.603 -1.687 RESID 5 (N): HA 5.380 5.380 4.796 0.584 RESID 5 (N): CA 52.021 52.021 53.462 -1.441 RESID 5 (N): CB 40.137 40.137 39.242 0.895 RESID 5 (N): H 9.356 9.356 9.040 0.316 RESID 6 (L): N 120.873 120.873 122.835 -1.962 RESID 6 (L): HA 3.742 3.742 3.835 -0.093 RESID 6 (L): CA 60.105 60.105 59.350 0.755 RESID 6 (L): CB 41.355 41.355 41.614 -0.259 RESID 6 (L): H 8.419 8.419 9.191 -0.772 RESID 7 (K): N 118.232 118.232 117.120 1.112 RESID 7 (K): HA 3.885 3.885 4.045 -0.160 RESID 7 (K): CA 60.857 60.857 59.125 1.732 RESID 7 (K): CB 32.853 32.853 31.421 1.432 RESID 7 (K): H 8.820 8.820 8.267 0.553 RESID 8 (L): N 116.679 116.679 120.450 -3.771 RESID 8 (L): HA 4.114 4.114 4.052 0.062 RESID 8 (L): CA 58.218 58.218 57.215 1.003 RESID 8 (L): CB 42.578 42.578 41.878 0.700 RESID 8 (L): H 7.443 7.443 7.615 -0.172 RESID 9 (I): N 119.043 119.043 118.691 0.352 RESID 9 (I): HA 3.779 3.779 3.581 0.198 RESID 9 (I): CA 63.406 63.406 64.940 -1.534 RESID 9 (I): CB 36.925 36.925 37.604 -0.679 RESID 9 (I): H 8.133 8.133 8.642 -0.509 RESID 10 (R): N 120.200 120.200 120.601 -0.401 RESID 10 (R): HA 3.842 3.842 3.837 0.005 RESID 10 (R): CA 61.277 61.277 60.102 1.175 RESID 10 (R): CB 29.034 29.034 29.990 -0.956 RESID 10 (R): H 9.128 9.128 8.859 0.269 RESID 11 (E): N 116.457 116.457 117.862 -1.405 RESID 11 (E): HA 4.114 4.114 4.079 0.035 RESID 11 (E): CA 59.936 59.936 59.179 0.757 RESID 11 (E): CB 29.464 29.464 28.855 0.609 RESID 11 (E): H 8.555 8.555 7.875 0.680 RESID 12 (K): N 122.500 122.500 119.642 2.858 RESID 12 (K): HA 4.163 4.163 4.029 0.134 RESID 12 (K): CA 59.966 59.966 59.248 0.718 RESID 12 (K): CB 32.548 32.548 32.408 0.140 RESID 12 (K): H 8.169 8.169 8.081 0.088 RESID 13 (K): N 116.690 116.690 117.645 -0.955 RESID 13 (K): HA 4.265 4.265 4.210 0.055 RESID 13 (K): CA 55.620 55.620 56.794 -1.174 RESID 13 (K): CB 32.099 32.099 32.572 -0.473 RESID 13 (K): H 7.748 7.748 7.795 -0.047 RESID 14 (K): N 115.251 115.251 113.778 1.473 RESID 14 (K): HA 3.914 3.914 3.877 0.037 RESID 14 (K): CA 57.467 57.467 57.320 0.147 RESID 14 (K): CB 28.915 28.915 30.913 -1.998 RESID 14 (K): H 7.978 7.978 8.451 -0.473 RESID 15 (I): N 118.640 118.640 118.959 -0.319 RESID 15 (I): HA 4.567 4.567 4.173 0.394 RESID 15 (I): CA 59.621 59.621 60.206 -0.586 RESID 15 (I): CB 41.173 41.173 38.757 2.417 RESID 15 (I): H 7.508 7.508 7.406 0.102 RESID 16 (S): N 124.827 124.827 121.802 3.025 RESID 16 (S): HA 4.559 4.559 4.573 -0.014 RESID 16 (S): CA 57.422 57.422 57.352 0.070 RESID 16 (S): CB 65.249 65.249 65.598 -0.349 RESID 16 (S): H 9.220 9.220 8.122 1.098 RESID 17 (Q): N 120.457 120.457 122.854 -2.397 RESID 17 (Q): HA 3.751 3.751 3.953 -0.202 RESID 17 (Q): CA 61.277 61.277 59.236 2.041 RESID 17 (Q): CB 29.601 29.601 28.069 1.532 RESID 17 (Q): H 9.364 9.364 8.973 0.391 RESID 18 (S): N 112.796 112.796 115.744 -2.948 RESID 18 (S): HA 4.739 4.739 4.063 0.676 RESID 18 (S): CA 63.145 63.145 61.201 1.944 RESID 18 (S): CB 65.724 65.724 62.450 3.274 RESID 18 (S): H 8.680 8.680 8.605 0.075 RESID 19 (E): N 124.363 124.363 122.590 1.773 RESID 19 (E): HA 4.070 4.070 4.093 -0.023 RESID 19 (E): CA 59.310 59.310 58.502 0.808 RESID 19 (E): CB 30.191 30.191 29.414 0.777 RESID 19 (E): H 8.145 8.145 7.648 0.497 RESID 20 (L): N 119.741 119.741 121.710 -1.969 RESID 20 (L): HA 4.100 4.100 3.920 0.180 RESID 20 (L): CA 58.107 58.107 57.801 0.306 RESID 20 (L): CB 41.555 41.555 41.589 -0.034 RESID 20 (L): H 8.161 8.161 8.293 -0.132 RESID 21 (A): N 119.970 119.970 121.367 -1.397 RESID 21 (A): HA 3.689 3.689 3.911 -0.222 RESID 21 (A): CA 55.820 55.820 55.173 0.647 RESID 21 (A): CB 17.398 17.398 17.939 -0.541 RESID 21 (A): H 8.436 8.436 8.668 -0.232 RESID 22 (A): N 117.873 117.873 121.106 -3.233 RESID 22 (A): HA 4.204 4.204 3.987 0.217 RESID 22 (A): CA 55.061 55.061 54.670 0.391 RESID 22 (A): CB 18.235 18.235 18.443 -0.208 RESID 22 (A): H 7.709 7.709 7.438 0.271 RESID 23 (L): N 118.771 118.771 118.756 0.015 RESID 23 (L): HA 3.915 3.915 3.493 0.422 RESID 23 (L): CA 57.650 57.650 57.144 0.506 RESID 23 (L): CB 41.934 41.934 40.748 1.185 RESID 23 (L): H 7.543 7.543 7.644 -0.101 RESID 24 (L): N 114.703 114.703 117.867 -3.164 RESID 24 (L): HA 4.262 4.262 4.191 0.071 RESID 24 (L): CA 55.851 55.851 57.114 -1.264 RESID 24 (L): CB 43.983 43.983 41.988 1.995 RESID 24 (L): H 7.430 7.430 8.409 -0.979 RESID 25 (E): N 115.450 115.450 113.935 1.515 RESID 25 (E): HA 3.906 3.906 4.031 -0.125 RESID 25 (E): CA 57.786 57.786 57.186 0.600 RESID 25 (E): CB 27.543 27.543 27.542 0.001 RESID 25 (E): H 7.987 7.987 8.153 -0.166 RESID 26 (V): N 110.029 110.029 113.363 -3.334 RESID 26 (V): HA 4.840 4.840 4.824 0.016 RESID 26 (V): CA 58.831 58.831 59.440 -0.609 RESID 26 (V): CB 35.589 35.589 34.660 0.929 RESID 26 (V): H 7.908 7.908 7.963 -0.055 RESID 27 (S): N 114.372 114.372 115.430 -1.058 RESID 27 (S): HA 4.761 4.761 4.524 0.237 RESID 27 (S): CA 56.661 56.661 57.058 -0.397 RESID 27 (S): CB 62.712 62.712 64.388 -1.676 RESID 27 (S): H 8.401 8.401 8.346 0.055 RESID 28 (R): N 115.199 115.199 122.892 -7.693 RESID 28 (R): HA 3.730 3.730 4.017 -0.287 RESID 28 (R): CA 60.378 60.378 60.253 0.125 RESID 28 (R): CB 29.600 29.600 30.236 -0.636 RESID 28 (R): H 8.150 8.150 8.850 -0.700 RESID 29 (Q): N 117.559 117.559 118.157 -0.598 RESID 29 (Q): HA 4.112 4.112 4.025 0.087 RESID 29 (Q): CA 59.635 59.635 59.246 0.389 RESID 29 (Q): CB 28.118 28.118 28.391 -0.273 RESID 29 (Q): H 8.674 8.674 8.409 0.265 RESID 30 (T): N 119.900 119.900 116.709 3.191 RESID 30 (T): HA 4.373 4.373 4.272 0.101 RESID 30 (T): CA 68.235 68.235 66.189 2.046 RESID 30 (T): CB 66.938 66.938 68.391 -1.453 RESID 30 (T): H 7.995 7.995 7.687 0.308 RESID 31 (I): N 119.083 119.083 121.732 -2.649 RESID 31 (I): HA 3.744 3.744 3.732 0.012 RESID 31 (I): CA 62.316 62.316 63.656 -1.340 RESID 31 (I): CB 35.627 35.627 36.502 -0.875 RESID 31 (I): H 7.118 7.118 7.427 -0.309 RESID 32 (N): N 118.406 118.406 119.442 -1.036 RESID 32 (N): HA 4.326 4.326 4.443 -0.117 RESID 32 (N): CA 57.617 57.617 56.938 0.679 RESID 32 (N): CB 39.496 39.496 38.273 1.223 RESID 32 (N): H 8.533 8.533 9.201 -0.668 RESID 33 (G): N 125.014 125.014 109.365 15.649 RESID 33 (G): CA 47.690 47.690 46.949 0.741 RESID 33 (G): H 8.477 8.477 8.716 -0.239 RESID 34 (I): N 122.677 122.677 123.299 -0.622 RESID 34 (I): HA 4.257 4.257 3.987 0.270 RESID 34 (I): CA 65.252 65.252 64.678 0.574 RESID 34 (I): CB 38.836 38.836 38.153 0.683 RESID 34 (I): H 8.178 8.178 8.074 0.104 RESID 35 (E): N 120.928 120.928 120.004 0.924 RESID 35 (E): HA 4.163 4.163 4.031 0.132 RESID 35 (E): CA 60.330 60.330 59.705 0.625 RESID 35 (E): CB 29.402 29.402 29.697 -0.295 RESID 35 (E): H 8.537 8.537 8.750 -0.213 RESID 36 (K): N 116.174 116.174 117.546 -1.372 RESID 36 (K): HA 4.470 4.470 4.184 0.286 RESID 36 (K): CA 56.029 56.029 55.853 0.175 RESID 36 (K): CB 32.489 32.489 31.741 0.748 RESID 36 (K): H 7.978 7.978 8.596 -0.618 RESID 37 (N): N 114.939 114.939 113.701 1.238 RESID 37 (N): HA 4.668 4.668 4.409 0.259 RESID 37 (N): CA 55.052 55.052 54.557 0.495 RESID 37 (N): CB 37.529 37.529 36.784 0.745 RESID 37 (N): H 8.150 8.150 7.487 0.663 RESID 38 (K): N 115.469 115.469 117.038 -1.569 RESID 38 (K): HA 4.385 4.385 4.047 0.338 RESID 38 (K): CA 56.760 56.760 58.643 -1.883 RESID 38 (K): CB 33.593 33.593 33.056 0.537 RESID 38 (K): H 8.586 8.586 8.199 0.387 RESID 39 (Y): N 117.011 117.011 111.951 5.060 RESID 39 (Y): HA 4.619 4.619 4.712 -0.093 RESID 39 (Y): CA 56.000 56.000 55.709 0.291 RESID 39 (Y): CB 40.453 40.453 38.802 1.651 RESID 39 (Y): H 7.028 7.028 7.055 -0.027 RESID 40 (N): N 123.592 123.592 119.037 4.555 RESID 40 (N): HA 5.181 5.181 5.008 0.173 RESID 40 (N): CA 50.235 50.235 50.505 -0.270 RESID 40 (N): CB 39.026 39.026 39.000 0.026 RESID 40 (N): H 8.618 8.618 8.571 0.047 RESID 41 (P): HA 3.764 3.764 4.526 -0.762 RESID 41 (P): CA 63.048 63.048 62.534 0.514 RESID 41 (P): CB 32.133 32.133 32.088 0.045 RESID 42 (S): N 125.240 125.240 114.706 10.534 RESID 42 (S): HA 4.530 4.530 4.279 0.251 RESID 42 (S): CA 58.052 58.052 57.663 0.390 RESID 42 (S): CB 64.643 64.643 64.026 0.617 RESID 42 (S): H 7.798 7.798 8.078 -0.280 RESID 43 (L): N 121.149 121.149 123.353 -2.204 RESID 43 (L): HA 3.865 3.865 4.028 -0.163 RESID 43 (L): CA 58.851 58.851 58.421 0.430 RESID 43 (L): CB 41.406 41.406 41.344 0.062 RESID 43 (L): H 9.134 9.134 8.712 0.422 RESID 44 (Q): N 115.817 115.817 117.979 -2.162 RESID 44 (Q): HA 3.692 3.692 4.065 -0.373 RESID 44 (Q): CA 60.645 60.645 59.327 1.318 RESID 44 (Q): CB 28.800 28.800 28.258 0.542 RESID 44 (Q): H 8.743 8.743 8.653 0.090 RESID 45 (L): N 119.397 119.397 120.437 -1.040 RESID 45 (L): HA 3.888 3.888 3.988 -0.100 RESID 45 (L): CA 55.056 55.056 57.559 -2.503 RESID 45 (L): CB 41.177 41.177 41.563 -0.386 RESID 45 (L): H 7.895 7.895 7.765 0.130 RESID 46 (A): N 120.694 120.694 122.377 -1.683 RESID 46 (A): HA 3.992 3.992 3.878 0.114 RESID 46 (A): CA 56.078 56.078 55.318 0.760 RESID 46 (A): CB 19.953 19.953 18.136 1.817 RESID 46 (A): H 8.437 8.437 8.510 -0.073 RESID 47 (L): N 116.298 116.298 118.884 -2.586 RESID 47 (L): HA 4.155 4.155 3.894 0.261 RESID 47 (L): CA 58.051 58.051 58.097 -0.046 RESID 47 (L): CB 42.583 42.583 41.630 0.953 RESID 47 (L): H 8.552 8.552 8.500 0.052 RESID 48 (K): N 120.836 120.836 119.984 0.852 RESID 48 (K): HA 3.523 3.523 3.952 -0.429 RESID 48 (K): CA 60.462 60.462 60.270 0.192 RESID 48 (K): CB 33.135 33.135 32.557 0.578 RESID 48 (K): H 7.863 7.863 8.828 -0.965 RESID 49 (I): N 120.259 120.259 120.331 -0.072 RESID 49 (I): HA 3.564 3.564 3.878 -0.314 RESID 49 (I): CA 67.534 67.534 65.419 2.114 RESID 49 (I): CB 38.203 38.203 37.875 0.328 RESID 49 (I): H 8.621 8.621 8.641 -0.020 RESID 50 (A): N 120.672 120.672 123.751 -3.079 RESID 50 (A): HA 4.019 4.019 4.299 -0.280 RESID 50 (A): CA 56.007 56.007 55.034 0.973 RESID 50 (A): CB 18.555 18.555 18.471 0.084 RESID 50 (A): H 8.033 8.033 8.541 -0.508 RESID 51 (Y): N 117.393 117.393 120.381 -2.988 RESID 51 (Y): HA 4.306 4.306 4.046 0.260 RESID 51 (Y): CA 61.927 61.927 61.916 0.011 RESID 51 (Y): CB 38.773 38.773 38.498 0.275 RESID 51 (Y): H 8.108 8.108 8.591 -0.483 RESID 52 (Y): N 118.419 118.419 116.247 2.172 RESID 52 (Y): HA 4.290 4.290 4.295 -0.005 RESID 52 (Y): CA 63.165 63.165 61.569 1.596 RESID 52 (Y): CB 38.028 38.028 38.975 -0.947 RESID 52 (Y): H 8.891 8.891 8.562 0.329 RESID 53 (L): N 115.657 115.657 116.854 -1.197 RESID 53 (L): HA 4.470 4.470 4.334 0.136 RESID 53 (L): CA 54.620 54.620 55.521 -0.901 RESID 53 (L): CB 40.646 40.646 42.056 -1.411 RESID 53 (L): H 8.182 8.182 8.740 -0.558 RESID 54 (N): N 122.127 122.127 114.440 7.687 RESID 54 (N): HA 4.408 4.408 4.388 0.020 RESID 54 (N): CA 54.168 54.168 54.718 -0.550 RESID 54 (N): CB 38.167 38.167 36.807 1.360 RESID 54 (N): H 8.048 8.048 7.983 0.065 RESID 55 (T): N 115.087 115.087 115.421 -0.334 RESID 55 (T): HA 4.902 4.902 4.809 0.093 RESID 55 (T): CA 60.449 60.449 60.399 0.050 RESID 55 (T): CB 75.269 75.269 70.748 4.521 RESID 55 (T): H 8.134 8.134 7.700 0.434 RESID 56 (P): HA 4.589 4.589 4.516 0.073 RESID 56 (P): CA 63.145 63.145 62.806 0.340 RESID 56 (P): CB 32.481 32.481 32.413 0.068 RESID 57 (L): N 127.729 127.729 126.456 1.273 RESID 57 (L): HA 3.990 3.990 4.165 -0.175 RESID 57 (L): CA 60.498 60.498 58.747 1.751 RESID 57 (L): CB 42.043 42.043 42.255 -0.213 RESID 57 (L): H 9.788 9.788 8.603 1.185 RESID 58 (E): N 123.764 123.764 117.468 6.296 RESID 58 (E): HA 4.834 4.834 4.405 0.429 RESID 58 (E): CA 59.038 59.038 58.922 0.116 RESID 58 (E): CB 29.608 29.608 29.187 0.421 RESID 58 (E): H 9.188 9.188 8.589 0.599 RESID 59 (D): N 117.867 117.867 117.777 0.090 RESID 59 (D): HA 4.601 4.601 4.487 0.114 RESID 59 (D): CA 56.173 56.173 56.287 -0.114 RESID 59 (D): CB 40.541 40.541 40.612 -0.071 RESID 59 (D): H 7.910 7.910 8.144 -0.234 RESID 60 (I): N 119.503 119.503 118.063 1.440 RESID 60 (I): HA 3.511 3.511 3.691 -0.180 RESID 60 (I): CA 64.347 64.347 64.165 0.182 RESID 60 (I): CB 39.966 39.966 38.844 1.122 RESID 60 (I): H 8.104 8.104 7.542 0.562 RESID 61 (F): N 116.398 116.398 117.504 -1.106 RESID 61 (F): HA 5.460 5.460 5.564 -0.104 RESID 61 (F): CA 56.008 56.008 55.492 0.516 RESID 61 (F): CB 42.831 42.831 39.872 2.959 RESID 61 (F): H 8.463 8.463 8.798 -0.335 RESID 62 (Q): N 117.212 117.212 121.407 -4.195 RESID 62 (Q): HA 5.001 5.001 4.816 0.185 RESID 62 (Q): CA 54.579 54.579 53.759 0.820 RESID 62 (Q): CB 32.378 32.378 31.393 0.985 RESID 62 (Q): H 8.572 8.572 8.815 -0.243 RESID 63 (W): N 125.622 125.622 128.472 -2.850 RESID 63 (W): HA 5.176 5.176 5.196 -0.020 RESID 63 (W): CA 57.152 57.152 56.823 0.329 RESID 63 (W): CB 31.254 31.254 30.048 1.206 RESID 63 (W): H 9.278 9.278 8.891 0.387 RESID 64 (Q): N 126.649 126.649 127.824 -1.175 RESID 64 (Q): HA 4.206 4.206 4.527 -0.321 RESID 64 (Q): CA 51.887 51.887 52.343 -0.456 RESID 64 (Q): CB 31.164 31.164 29.840 1.324 RESID 64 (Q): H 7.841 7.841 8.121 -0.280 RESID 65 (P): HA 4.606 4.606 3.538 1.068 RESID 65 (P): CA 62.102 62.102 62.889 -0.787 RESID 65 (P): CB 32.050 32.050 30.783 1.267 N HA C CA CB H RESID 3 (I): 0.487 0.135 ----- 0.085 -0.318 0.219 RESID 4 (N): -1.944 0.574 ----- -0.790 2.663 -0.088 RESID 5 (N): -1.687 0.584 ----- -1.441 0.895 0.316 RESID 6 (L): -1.962 -0.093 ----- 0.755 -0.259 -0.772 RESID 7 (K): 1.112 -0.160 ----- 1.732 1.432 0.553 RESID 8 (L): -3.771 0.062 ----- 1.003 0.700 -0.172 RESID 9 (I): 0.352 0.198 ----- -1.534 -0.679 -0.509 RESID 10 (R): -0.401 0.005 ----- 1.175 -0.956 0.269 RESID 11 (E): -1.405 0.035 ----- 0.757 0.609 0.680 RESID 12 (K): 2.858 0.134 ----- 0.718 0.140 0.088 RESID 13 (K): -0.955 0.055 ----- -1.174 -0.473 -0.047 RESID 14 (K): 1.473 0.037 ----- 0.147 -1.998 -0.473 RESID 15 (I): -0.319 0.394 ----- -0.586 2.417 0.102 RESID 16 (S): 3.025 -0.014 ----- 0.070 -0.349 1.098 RESID 17 (Q): -2.397 -0.202 ----- 2.041 1.532 0.391 RESID 18 (S): -2.948 0.676 ----- 1.944 3.274 0.075 RESID 19 (E): 1.773 -0.023 ----- 0.808 0.777 0.497 RESID 20 (L): -1.969 0.180 ----- 0.306 -0.034 -0.132 RESID 21 (A): -1.397 -0.222 ----- 0.647 -0.541 -0.232 RESID 22 (A): -3.233 0.217 ----- 0.391 -0.208 0.271 RESID 23 (L): 0.015 0.422 ----- 0.506 1.185 -0.101 RESID 24 (L): -3.164 0.071 ----- -1.264 1.995 -0.979 RESID 25 (E): 1.515 -0.125 ----- 0.600 0.001 -0.166 RESID 26 (V): -3.334 0.016 ----- -0.609 0.929 -0.055 RESID 27 (S): -1.058 0.237 ----- -0.397 -1.676 0.055 RESID 28 (R): -7.693 -0.287 ----- 0.125 -0.636 -0.700 RESID 29 (Q): -0.598 0.087 ----- 0.389 -0.273 0.265 RESID 30 (T): 3.191 0.101 ----- 2.046 -1.453 0.308 RESID 31 (I): -2.649 0.012 ----- -1.340 -0.875 -0.309 RESID 32 (N): -1.036 -0.117 ----- 0.679 1.223 -0.668 RESID 33 (G): 15.649 ----- ----- 0.741 ----- -0.239 RESID 34 (I): -0.622 0.270 ----- 0.574 0.683 0.104 RESID 35 (E): 0.924 0.132 ----- 0.625 -0.295 -0.213 RESID 36 (K): -1.372 0.286 ----- 0.175 0.748 -0.618 RESID 37 (N): 1.238 0.259 ----- 0.495 0.745 0.663 RESID 38 (K): -1.569 0.338 ----- -1.883 0.537 0.387 RESID 39 (Y): 5.060 -0.093 ----- 0.291 1.651 -0.027 RESID 40 (N): 4.555 0.173 ----- -0.270 0.026 0.047 RESID 41 (P): ----- -0.762 ----- 0.514 0.045 ----- RESID 42 (S): 10.534 0.251 ----- 0.390 0.617 -0.280 RESID 43 (L): -2.204 -0.163 ----- 0.430 0.062 0.422 RESID 44 (Q): -2.162 -0.373 ----- 1.318 0.542 0.090 RESID 45 (L): -1.040 -0.100 ----- -2.503 -0.386 0.130 RESID 46 (A): -1.683 0.114 ----- 0.760 1.817 -0.073 RESID 47 (L): -2.586 0.261 ----- -0.046 0.953 0.052 RESID 48 (K): 0.852 -0.429 ----- 0.192 0.578 -0.965 RESID 49 (I): -0.072 -0.314 ----- 2.114 0.328 -0.020 RESID 50 (A): -3.079 -0.280 ----- 0.973 0.084 -0.508 RESID 51 (Y): -2.988 0.260 ----- 0.011 0.275 -0.483 RESID 52 (Y): 2.172 -0.005 ----- 1.596 -0.947 0.329 RESID 53 (L): -1.197 0.136 ----- -0.901 -1.411 -0.558 RESID 54 (N): 7.687 0.020 ----- -0.550 1.360 0.065 RESID 55 (T): -0.334 0.093 ----- 0.050 4.521 0.434 RESID 56 (P): ----- 0.073 ----- 0.340 0.068 ----- RESID 57 (L): 1.273 -0.175 ----- 1.751 -0.213 1.185 RESID 58 (E): 6.296 0.429 ----- 0.116 0.421 0.599 RESID 59 (D): 0.090 0.114 ----- -0.114 -0.071 -0.234 RESID 60 (I): 1.440 -0.180 ----- 0.182 1.122 0.562 RESID 61 (F): -1.106 -0.104 ----- 0.516 2.959 -0.335 RESID 62 (Q): -4.195 0.185 ----- 0.820 0.985 -0.243 RESID 63 (W): -2.850 -0.020 ----- 0.329 1.206 0.387 RESID 64 (Q): -1.175 -0.321 ----- -0.456 1.324 -0.280 RESID 65 (P): ----- 1.068 ----- -0.787 1.267 ----- DATA CS_STAT_INFO N RMS: 3.568 ppm Count: 61 Average Difference: -0.030 +/- 3.598 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 65 Average Difference: -0.080 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 64 Average Difference: -0.245 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 63 Average Difference: -0.489 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 61 Average Difference: -0.020 +/- 0.467 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 120.456 3.274 RESID 2 (I): HA 4.987 4.987 4.847 0.140 RESID 2 (I): CA 60.330 60.330 60.554 -0.224 RESID 2 (I): CB 39.577 39.577 38.697 0.880 RESID 2 (I): H 8.813 8.813 8.579 0.234 RESID 3 (I): N 129.451 129.451 129.079 0.372 RESID 3 (I): HA 4.314 4.314 4.184 0.130 RESID 3 (I): CA 60.712 60.712 60.633 0.079 RESID 3 (I): CB 38.857 38.857 39.459 -0.602 RESID 3 (I): H 9.355 9.355 9.260 0.095 RESID 4 (N): N 124.242 124.242 126.083 -1.841 RESID 4 (N): HA 5.450 5.450 5.072 0.378 RESID 4 (N): CA 51.740 51.740 52.108 -0.368 RESID 4 (N): CB 41.558 41.558 39.225 2.333 RESID 4 (N): H 8.823 8.823 8.891 -0.068 RESID 5 (N): N 121.916 121.916 123.975 -2.059 RESID 5 (N): HA 5.380 5.380 4.825 0.555 RESID 5 (N): CA 52.021 52.021 52.613 -0.592 RESID 5 (N): CB 40.137 40.137 39.148 0.989 RESID 5 (N): H 9.356 9.356 9.098 0.258 RESID 6 (L): N 120.873 120.873 123.108 -2.235 RESID 6 (L): HA 3.742 3.742 3.827 -0.085 RESID 6 (L): CA 60.105 60.105 59.285 0.820 RESID 6 (L): CB 41.355 41.355 41.477 -0.122 RESID 6 (L): H 8.419 8.419 9.120 -0.701 RESID 7 (K): N 118.232 118.232 118.232 0.000 RESID 7 (K): HA 3.885 3.885 3.961 -0.076 RESID 7 (K): CA 60.857 60.857 59.260 1.597 RESID 7 (K): CB 32.853 32.853 30.878 1.975 RESID 7 (K): H 8.820 8.820 8.391 0.429 RESID 8 (L): N 116.679 116.679 120.736 -4.057 RESID 8 (L): HA 4.114 4.114 4.098 0.016 RESID 8 (L): CA 58.218 58.218 57.373 0.845 RESID 8 (L): CB 42.578 42.578 41.878 0.700 RESID 8 (L): H 7.443 7.443 7.658 -0.215 RESID 9 (I): N 119.043 119.043 120.156 -1.113 RESID 9 (I): HA 3.779 3.779 3.568 0.211 RESID 9 (I): CA 63.406 63.406 65.495 -2.088 RESID 9 (I): CB 36.925 36.925 37.533 -0.608 RESID 9 (I): H 8.133 8.133 8.670 -0.537 RESID 10 (R): N 120.200 120.200 120.398 -0.198 RESID 10 (R): HA 3.842 3.842 3.829 0.013 RESID 10 (R): CA 61.277 61.277 60.106 1.171 RESID 10 (R): CB 29.034 29.034 30.187 -1.153 RESID 10 (R): H 9.128 9.128 8.886 0.242 RESID 11 (E): N 116.457 116.457 118.068 -1.611 RESID 11 (E): HA 4.114 4.114 4.056 0.058 RESID 11 (E): CA 59.936 59.936 59.071 0.865 RESID 11 (E): CB 29.464 29.464 29.148 0.316 RESID 11 (E): H 8.555 8.555 7.815 0.740 RESID 12 (K): N 122.500 122.500 118.941 3.559 RESID 12 (K): HA 4.163 4.163 4.092 0.071 RESID 12 (K): CA 59.966 59.966 58.582 1.384 RESID 12 (K): CB 32.548 32.548 32.279 0.269 RESID 12 (K): H 8.169 8.169 7.232 0.937 RESID 13 (K): N 116.690 116.690 115.688 1.002 RESID 13 (K): HA 4.265 4.265 4.277 -0.012 RESID 13 (K): CA 55.620 55.620 55.583 0.037 RESID 13 (K): CB 32.099 32.099 32.232 -0.133 RESID 13 (K): H 7.748 7.748 7.772 -0.024 RESID 14 (K): N 115.251 115.251 115.656 -0.405 RESID 14 (K): HA 3.914 3.914 3.930 -0.016 RESID 14 (K): CA 57.467 57.467 56.876 0.591 RESID 14 (K): CB 28.915 28.915 29.876 -0.961 RESID 14 (K): H 7.978 7.978 7.725 0.253 RESID 15 (I): N 118.640 118.640 119.883 -1.243 RESID 15 (I): HA 4.567 4.567 4.396 0.171 RESID 15 (I): CA 59.621 59.621 58.943 0.678 RESID 15 (I): CB 41.173 41.173 40.878 0.295 RESID 15 (I): H 7.508 7.508 7.633 -0.125 RESID 16 (S): N 124.827 124.827 121.609 3.218 RESID 16 (S): HA 4.559 4.559 4.582 -0.023 RESID 16 (S): CA 57.422 57.422 58.758 -1.336 RESID 16 (S): CB 65.249 65.249 64.030 1.219 RESID 16 (S): H 9.220 9.220 9.580 -0.360 RESID 17 (Q): N 120.457 120.457 123.043 -2.586 RESID 17 (Q): HA 3.751 3.751 3.949 -0.198 RESID 17 (Q): CA 61.277 61.277 60.366 0.911 RESID 17 (Q): CB 29.601 29.601 28.623 0.978 RESID 17 (Q): H 9.364 9.364 9.013 0.351 RESID 18 (S): N 112.796 112.796 114.728 -1.932 RESID 18 (S): HA 4.739 4.739 4.066 0.673 RESID 18 (S): CA 63.145 63.145 61.546 1.599 RESID 18 (S): CB 65.724 65.724 62.231 3.493 RESID 18 (S): H 8.680 8.680 8.565 0.115 RESID 19 (E): N 124.363 124.363 122.020 2.343 RESID 19 (E): HA 4.070 4.070 4.102 -0.032 RESID 19 (E): CA 59.310 59.310 58.675 0.635 RESID 19 (E): CB 30.191 30.191 29.002 1.189 RESID 19 (E): H 8.145 8.145 8.346 -0.201 RESID 20 (L): N 119.741 119.741 121.827 -2.086 RESID 20 (L): HA 4.100 4.100 3.942 0.158 RESID 20 (L): CA 58.107 58.107 57.710 0.397 RESID 20 (L): CB 41.555 41.555 41.490 0.065 RESID 20 (L): H 8.161 8.161 8.153 0.008 RESID 21 (A): N 119.970 119.970 121.346 -1.376 RESID 21 (A): HA 3.689 3.689 3.919 -0.230 RESID 21 (A): CA 55.820 55.820 55.077 0.743 RESID 21 (A): CB 17.398 17.398 18.003 -0.605 RESID 21 (A): H 8.436 8.436 8.513 -0.077 RESID 22 (A): N 117.873 117.873 121.777 -3.904 RESID 22 (A): HA 4.204 4.204 3.989 0.215 RESID 22 (A): CA 55.061 55.061 54.727 0.334 RESID 22 (A): CB 18.235 18.235 18.420 -0.185 RESID 22 (A): H 7.709 7.709 7.990 -0.281 RESID 23 (L): N 118.771 118.771 118.088 0.683 RESID 23 (L): HA 3.915 3.915 3.556 0.359 RESID 23 (L): CA 57.650 57.650 56.902 0.748 RESID 23 (L): CB 41.934 41.934 41.041 0.893 RESID 23 (L): H 7.543 7.543 7.789 -0.246 RESID 24 (L): N 114.703 114.703 114.791 -0.088 RESID 24 (L): HA 4.262 4.262 4.264 -0.002 RESID 24 (L): CA 55.851 55.851 54.927 0.924 RESID 24 (L): CB 43.983 43.983 41.305 2.678 RESID 24 (L): H 7.430 7.430 7.628 -0.198 RESID 25 (E): N 115.450 115.450 114.663 0.787 RESID 25 (E): HA 3.906 3.906 4.020 -0.114 RESID 25 (E): CA 57.786 57.786 57.355 0.431 RESID 25 (E): CB 27.543 27.543 27.412 0.131 RESID 25 (E): H 7.987 7.987 7.434 0.553 RESID 26 (V): N 110.029 110.029 111.850 -1.821 RESID 26 (V): HA 4.840 4.840 4.599 0.241 RESID 26 (V): CA 58.831 58.831 59.112 -0.281 RESID 26 (V): CB 35.589 35.589 35.464 0.125 RESID 26 (V): H 7.908 7.908 8.022 -0.114 RESID 27 (S): N 114.372 114.372 116.055 -1.683 RESID 27 (S): HA 4.761 4.761 4.496 0.265 RESID 27 (S): CA 56.661 56.661 57.840 -1.179 RESID 27 (S): CB 62.712 62.712 64.110 -1.398 RESID 27 (S): H 8.401 8.401 8.560 -0.159 RESID 28 (R): N 115.199 115.199 124.151 -8.952 RESID 28 (R): HA 3.730 3.730 3.958 -0.228 RESID 28 (R): CA 60.378 60.378 60.192 0.186 RESID 28 (R): CB 29.600 29.600 30.201 -0.602 RESID 28 (R): H 8.150 8.150 8.853 -0.703 RESID 29 (Q): N 117.559 117.559 116.276 1.283 RESID 29 (Q): HA 4.112 4.112 4.299 -0.187 RESID 29 (Q): CA 59.635 59.635 59.101 0.534 RESID 29 (Q): CB 28.118 28.118 27.172 0.946 RESID 29 (Q): H 8.674 8.674 8.844 -0.170 RESID 30 (T): N 119.900 119.900 117.800 2.100 RESID 30 (T): HA 4.373 4.373 4.277 0.096 RESID 30 (T): CA 68.235 68.235 65.835 2.400 RESID 30 (T): CB 66.938 66.938 68.583 -1.645 RESID 30 (T): H 7.995 7.995 7.700 0.295 RESID 31 (I): N 119.083 119.083 123.260 -4.177 RESID 31 (I): HA 3.744 3.744 3.798 -0.054 RESID 31 (I): CA 62.316 62.316 63.339 -1.023 RESID 31 (I): CB 35.627 35.627 36.772 -1.145 RESID 31 (I): H 7.118 7.118 7.391 -0.273 RESID 32 (N): N 118.406 118.406 119.138 -0.732 RESID 32 (N): HA 4.326 4.326 4.319 0.007 RESID 32 (N): CA 57.617 57.617 56.407 1.210 RESID 32 (N): CB 39.496 39.496 38.220 1.276 RESID 32 (N): H 8.533 8.533 8.940 -0.407 RESID 33 (G): N 125.014 125.014 108.626 16.388 RESID 33 (G): CA 47.690 47.690 46.864 0.826 RESID 33 (G): H 8.477 8.477 8.479 -0.002 RESID 34 (I): N 122.677 122.677 123.173 -0.496 RESID 34 (I): HA 4.257 4.257 3.769 0.488 RESID 34 (I): CA 65.252 65.252 64.503 0.749 RESID 34 (I): CB 38.836 38.836 37.964 0.872 RESID 34 (I): H 8.178 8.178 7.401 0.777 RESID 35 (E): N 120.928 120.928 120.510 0.418 RESID 35 (E): HA 4.163 4.163 3.968 0.195 RESID 35 (E): CA 60.330 60.330 60.011 0.319 RESID 35 (E): CB 29.402 29.402 29.411 -0.009 RESID 35 (E): H 8.537 8.537 8.761 -0.224 RESID 36 (K): N 116.174 116.174 116.387 -0.213 RESID 36 (K): HA 4.470 4.470 4.201 0.269 RESID 36 (K): CA 56.029 56.029 56.054 -0.025 RESID 36 (K): CB 32.489 32.489 31.996 0.493 RESID 36 (K): H 7.978 7.978 7.722 0.256 RESID 37 (N): N 114.939 114.939 114.696 0.243 RESID 37 (N): HA 4.668 4.668 4.396 0.272 RESID 37 (N): CA 55.052 55.052 54.577 0.475 RESID 37 (N): CB 37.529 37.529 36.278 1.251 RESID 37 (N): H 8.150 8.150 8.106 0.044 RESID 38 (K): N 115.469 115.469 117.027 -1.558 RESID 38 (K): HA 4.385 4.385 4.093 0.292 RESID 38 (K): CA 56.760 56.760 58.734 -1.974 RESID 38 (K): CB 33.593 33.593 33.224 0.369 RESID 38 (K): H 8.586 8.586 8.334 0.252 RESID 39 (Y): N 117.011 117.011 113.538 3.473 RESID 39 (Y): HA 4.619 4.619 4.770 -0.151 RESID 39 (Y): CA 56.000 56.000 55.503 0.497 RESID 39 (Y): CB 40.453 40.453 39.321 1.132 RESID 39 (Y): H 7.028 7.028 7.014 0.014 RESID 40 (N): N 123.592 123.592 120.294 3.298 RESID 40 (N): HA 5.181 5.181 4.965 0.216 RESID 40 (N): CA 50.235 50.235 50.897 -0.662 RESID 40 (N): CB 39.026 39.026 39.189 -0.163 RESID 40 (N): H 8.618 8.618 8.528 0.090 RESID 41 (P): HA 3.764 3.764 4.461 -0.697 RESID 41 (P): CA 63.048 63.048 62.547 0.501 RESID 41 (P): CB 32.133 32.133 32.205 -0.071 RESID 42 (S): N 125.240 125.240 115.117 10.123 RESID 42 (S): HA 4.530 4.530 4.250 0.280 RESID 42 (S): CA 58.052 58.052 57.956 0.096 RESID 42 (S): CB 64.643 64.643 63.826 0.817 RESID 42 (S): H 7.798 7.798 8.131 -0.333 RESID 43 (L): N 121.149 121.149 123.650 -2.501 RESID 43 (L): HA 3.865 3.865 4.034 -0.169 RESID 43 (L): CA 58.851 58.851 58.429 0.422 RESID 43 (L): CB 41.406 41.406 41.622 -0.216 RESID 43 (L): H 9.134 9.134 8.668 0.466 RESID 44 (Q): N 115.817 115.817 118.799 -2.982 RESID 44 (Q): HA 3.692 3.692 4.130 -0.438 RESID 44 (Q): CA 60.645 60.645 59.352 1.293 RESID 44 (Q): CB 28.800 28.800 28.320 0.479 RESID 44 (Q): H 8.743 8.743 8.664 0.079 RESID 45 (L): N 119.397 119.397 119.079 0.318 RESID 45 (L): HA 3.888 3.888 3.932 -0.044 RESID 45 (L): CA 55.056 55.056 57.763 -2.707 RESID 45 (L): CB 41.177 41.177 41.372 -0.195 RESID 45 (L): H 7.895 7.895 8.169 -0.274 RESID 46 (A): N 120.694 120.694 122.170 -1.476 RESID 46 (A): HA 3.992 3.992 3.968 0.024 RESID 46 (A): CA 56.078 56.078 55.248 0.830 RESID 46 (A): CB 19.953 19.953 18.143 1.810 RESID 46 (A): H 8.437 8.437 8.224 0.213 RESID 47 (L): N 116.298 116.298 118.900 -2.602 RESID 47 (L): HA 4.155 4.155 3.903 0.252 RESID 47 (L): CA 58.051 58.051 58.091 -0.040 RESID 47 (L): CB 42.583 42.583 41.659 0.924 RESID 47 (L): H 8.552 8.552 8.544 0.008 RESID 48 (K): N 120.836 120.836 119.851 0.985 RESID 48 (K): HA 3.523 3.523 4.043 -0.520 RESID 48 (K): CA 60.462 60.462 60.255 0.207 RESID 48 (K): CB 33.135 33.135 32.563 0.572 RESID 48 (K): H 7.863 7.863 8.788 -0.925 RESID 49 (I): N 120.259 120.259 120.334 -0.075 RESID 49 (I): HA 3.564 3.564 3.837 -0.273 RESID 49 (I): CA 67.534 67.534 65.804 1.730 RESID 49 (I): CB 38.203 38.203 37.907 0.296 RESID 49 (I): H 8.621 8.621 8.486 0.135 RESID 50 (A): N 120.672 120.672 123.953 -3.281 RESID 50 (A): HA 4.019 4.019 4.234 -0.215 RESID 50 (A): CA 56.007 56.007 55.133 0.874 RESID 50 (A): CB 18.555 18.555 18.361 0.194 RESID 50 (A): H 8.033 8.033 8.396 -0.363 RESID 51 (Y): N 117.393 117.393 119.947 -2.554 RESID 51 (Y): HA 4.306 4.306 4.078 0.228 RESID 51 (Y): CA 61.927 61.927 62.043 -0.116 RESID 51 (Y): CB 38.773 38.773 38.557 0.216 RESID 51 (Y): H 8.108 8.108 8.454 -0.346 RESID 52 (Y): N 118.419 118.419 117.473 0.946 RESID 52 (Y): HA 4.290 4.290 4.349 -0.060 RESID 52 (Y): CA 63.165 63.165 62.150 1.015 RESID 52 (Y): CB 38.028 38.028 38.896 -0.868 RESID 52 (Y): H 8.891 8.891 8.755 0.136 RESID 53 (L): N 115.657 115.657 116.525 -0.868 RESID 53 (L): HA 4.470 4.470 4.397 0.073 RESID 53 (L): CA 54.620 54.620 54.924 -0.304 RESID 53 (L): CB 40.646 40.646 41.952 -1.306 RESID 53 (L): H 8.182 8.182 8.787 -0.605 RESID 54 (N): N 122.127 122.127 114.913 7.214 RESID 54 (N): HA 4.408 4.408 4.322 0.086 RESID 54 (N): CA 54.168 54.168 54.299 -0.131 RESID 54 (N): CB 38.167 38.167 36.885 1.282 RESID 54 (N): H 8.048 8.048 8.164 -0.116 RESID 55 (T): N 115.087 115.087 114.719 0.368 RESID 55 (T): HA 4.902 4.902 4.693 0.209 RESID 55 (T): CA 60.449 60.449 60.007 0.442 RESID 55 (T): CB 75.269 75.269 70.323 4.947 RESID 55 (T): H 8.134 8.134 7.897 0.237 RESID 56 (P): HA 4.589 4.589 4.395 0.194 RESID 56 (P): CA 63.145 63.145 62.858 0.287 RESID 56 (P): CB 32.481 32.481 32.295 0.186 RESID 57 (L): N 127.729 127.729 127.357 0.372 RESID 57 (L): HA 3.990 3.990 4.115 -0.125 RESID 57 (L): CA 60.498 60.498 58.990 1.508 RESID 57 (L): CB 42.043 42.043 42.180 -0.137 RESID 57 (L): H 9.788 9.788 8.647 1.141 RESID 58 (E): N 123.764 123.764 117.375 6.389 RESID 58 (E): HA 4.834 4.834 4.385 0.449 RESID 58 (E): CA 59.038 59.038 58.928 0.109 RESID 58 (E): CB 29.608 29.608 29.092 0.516 RESID 58 (E): H 9.188 9.188 8.590 0.598 RESID 59 (D): N 117.867 117.867 117.981 -0.114 RESID 59 (D): HA 4.601 4.601 4.493 0.108 RESID 59 (D): CA 56.173 56.173 56.205 -0.031 RESID 59 (D): CB 40.541 40.541 40.548 -0.007 RESID 59 (D): H 7.910 7.910 8.157 -0.247 RESID 60 (I): N 119.503 119.503 118.554 0.949 RESID 60 (I): HA 3.511 3.511 3.657 -0.146 RESID 60 (I): CA 64.347 64.347 64.297 0.050 RESID 60 (I): CB 39.966 39.966 38.776 1.190 RESID 60 (I): H 8.104 8.104 7.670 0.434 RESID 61 (F): N 116.398 116.398 117.734 -1.336 RESID 61 (F): HA 5.460 5.460 5.529 -0.069 RESID 61 (F): CA 56.008 56.008 55.542 0.466 RESID 61 (F): CB 42.831 42.831 39.835 2.996 RESID 61 (F): H 8.463 8.463 8.827 -0.364 RESID 62 (Q): N 117.212 117.212 121.529 -4.317 RESID 62 (Q): HA 5.001 5.001 4.835 0.166 RESID 62 (Q): CA 54.579 54.579 53.740 0.839 RESID 62 (Q): CB 32.378 32.378 30.895 1.483 RESID 62 (Q): H 8.572 8.572 9.123 -0.551 RESID 63 (W): N 125.622 125.622 128.907 -3.285 RESID 63 (W): HA 5.176 5.176 4.947 0.229 RESID 63 (W): CA 57.152 57.152 57.378 -0.226 RESID 63 (W): CB 31.254 31.254 30.208 1.046 RESID 63 (W): H 9.278 9.278 8.970 0.308 RESID 64 (Q): N 126.649 126.649 127.890 -1.241 RESID 64 (Q): HA 4.206 4.206 4.302 -0.096 RESID 64 (Q): CA 51.887 51.887 53.044 -1.157 RESID 64 (Q): CB 31.164 31.164 30.010 1.154 RESID 64 (Q): H 7.841 7.841 8.633 -0.792 RESID 65 (P): HA 4.606 4.606 3.747 0.859 RESID 65 (P): CA 62.102 62.102 63.839 -1.737 RESID 65 (P): CB 32.050 32.050 31.883 0.167 N HA C CA CB H RESID 3 (I): 0.372 0.130 ----- 0.079 -0.602 0.095 RESID 4 (N): -1.841 0.378 ----- -0.368 2.333 -0.068 RESID 5 (N): -2.059 0.555 ----- -0.592 0.989 0.258 RESID 6 (L): -2.235 -0.085 ----- 0.820 -0.122 -0.701 RESID 7 (K): 0.000 -0.076 ----- 1.597 1.975 0.429 RESID 8 (L): -4.057 0.016 ----- 0.845 0.700 -0.215 RESID 9 (I): -1.113 0.211 ----- -2.088 -0.608 -0.537 RESID 10 (R): -0.198 0.013 ----- 1.171 -1.153 0.242 RESID 11 (E): -1.611 0.058 ----- 0.865 0.316 0.740 RESID 12 (K): 3.559 0.071 ----- 1.384 0.269 0.937 RESID 13 (K): 1.002 -0.012 ----- 0.037 -0.133 -0.024 RESID 14 (K): -0.405 -0.016 ----- 0.591 -0.961 0.253 RESID 15 (I): -1.243 0.171 ----- 0.678 0.295 -0.125 RESID 16 (S): 3.218 -0.023 ----- -1.336 1.219 -0.360 RESID 17 (Q): -2.586 -0.198 ----- 0.911 0.978 0.351 RESID 18 (S): -1.932 0.673 ----- 1.599 3.493 0.115 RESID 19 (E): 2.343 -0.032 ----- 0.635 1.189 -0.201 RESID 20 (L): -2.086 0.158 ----- 0.397 0.065 0.008 RESID 21 (A): -1.376 -0.230 ----- 0.743 -0.605 -0.077 RESID 22 (A): -3.904 0.215 ----- 0.334 -0.185 -0.281 RESID 23 (L): 0.683 0.359 ----- 0.748 0.893 -0.246 RESID 24 (L): -0.088 -0.002 ----- 0.924 2.678 -0.198 RESID 25 (E): 0.787 -0.114 ----- 0.431 0.131 0.553 RESID 26 (V): -1.821 0.241 ----- -0.281 0.125 -0.114 RESID 27 (S): -1.683 0.265 ----- -1.179 -1.398 -0.159 RESID 28 (R): -8.952 -0.228 ----- 0.186 -0.602 -0.703 RESID 29 (Q): 1.283 -0.187 ----- 0.534 0.946 -0.170 RESID 30 (T): 2.100 0.096 ----- 2.400 -1.645 0.295 RESID 31 (I): -4.177 -0.054 ----- -1.023 -1.145 -0.273 RESID 32 (N): -0.732 0.007 ----- 1.210 1.276 -0.407 RESID 33 (G): 16.388 ----- ----- 0.826 ----- -0.002 RESID 34 (I): -0.496 0.488 ----- 0.749 0.872 0.777 RESID 35 (E): 0.418 0.195 ----- 0.319 -0.009 -0.224 RESID 36 (K): -0.213 0.269 ----- -0.025 0.493 0.256 RESID 37 (N): 0.243 0.272 ----- 0.475 1.251 0.044 RESID 38 (K): -1.558 0.292 ----- -1.974 0.369 0.252 RESID 39 (Y): 3.473 -0.151 ----- 0.497 1.132 0.014 RESID 40 (N): 3.298 0.216 ----- -0.662 -0.163 0.090 RESID 41 (P): ----- -0.697 ----- 0.501 -0.071 ----- RESID 42 (S): 10.123 0.280 ----- 0.096 0.817 -0.333 RESID 43 (L): -2.501 -0.169 ----- 0.422 -0.216 0.466 RESID 44 (Q): -2.982 -0.438 ----- 1.293 0.479 0.079 RESID 45 (L): 0.318 -0.044 ----- -2.707 -0.195 -0.274 RESID 46 (A): -1.476 0.024 ----- 0.830 1.810 0.213 RESID 47 (L): -2.602 0.252 ----- -0.040 0.924 0.008 RESID 48 (K): 0.985 -0.520 ----- 0.207 0.572 -0.925 RESID 49 (I): -0.075 -0.273 ----- 1.730 0.296 0.135 RESID 50 (A): -3.281 -0.215 ----- 0.874 0.194 -0.363 RESID 51 (Y): -2.554 0.228 ----- -0.116 0.216 -0.346 RESID 52 (Y): 0.946 -0.060 ----- 1.015 -0.868 0.136 RESID 53 (L): -0.868 0.073 ----- -0.304 -1.306 -0.605 RESID 54 (N): 7.214 0.086 ----- -0.131 1.282 -0.116 RESID 55 (T): 0.368 0.209 ----- 0.442 4.947 0.237 RESID 56 (P): ----- 0.194 ----- 0.287 0.186 ----- RESID 57 (L): 0.372 -0.125 ----- 1.508 -0.137 1.141 RESID 58 (E): 6.389 0.449 ----- 0.109 0.516 0.598 RESID 59 (D): -0.114 0.108 ----- -0.031 -0.007 -0.247 RESID 60 (I): 0.949 -0.146 ----- 0.050 1.190 0.434 RESID 61 (F): -1.336 -0.069 ----- 0.466 2.996 -0.364 RESID 62 (Q): -4.317 0.166 ----- 0.839 1.483 -0.551 RESID 63 (W): -3.285 0.229 ----- -0.226 1.046 0.308 RESID 64 (Q): -1.241 -0.096 ----- -1.157 1.154 -0.792 RESID 65 (P): ----- 0.859 ----- -1.737 0.167 ----- DATA CS_STAT_INFO N RMS: 3.590 ppm Count: 61 Average Difference: 0.047 +/- 3.620 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 65 Average Difference: -0.072 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 64 Average Difference: -0.257 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 63 Average Difference: -0.524 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 61 Average Difference: 0.005 +/- 0.414 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 120.149 3.581 RESID 2 (I): HA 4.987 4.987 5.018 -0.031 RESID 2 (I): CA 60.330 60.330 60.658 -0.328 RESID 2 (I): CB 39.577 39.577 39.275 0.302 RESID 2 (I): H 8.813 8.813 8.388 0.425 RESID 3 (I): N 129.451 129.451 129.389 0.062 RESID 3 (I): HA 4.314 4.314 4.184 0.130 RESID 3 (I): CA 60.712 60.712 60.615 0.097 RESID 3 (I): CB 38.857 38.857 39.124 -0.267 RESID 3 (I): H 9.355 9.355 9.399 -0.044 RESID 4 (N): N 124.242 124.242 126.279 -2.037 RESID 4 (N): HA 5.450 5.450 5.024 0.426 RESID 4 (N): CA 51.740 51.740 52.109 -0.369 RESID 4 (N): CB 41.558 41.558 39.262 2.296 RESID 4 (N): H 8.823 8.823 8.874 -0.051 RESID 5 (N): N 121.916 121.916 124.001 -2.085 RESID 5 (N): HA 5.380 5.380 4.812 0.568 RESID 5 (N): CA 52.021 52.021 52.849 -0.828 RESID 5 (N): CB 40.137 40.137 39.235 0.902 RESID 5 (N): H 9.356 9.356 9.106 0.250 RESID 6 (L): N 120.873 120.873 123.011 -2.138 RESID 6 (L): HA 3.742 3.742 3.810 -0.068 RESID 6 (L): CA 60.105 60.105 59.250 0.855 RESID 6 (L): CB 41.355 41.355 41.447 -0.092 RESID 6 (L): H 8.419 8.419 9.134 -0.715 RESID 7 (K): N 118.232 118.232 117.984 0.248 RESID 7 (K): HA 3.885 3.885 4.236 -0.351 RESID 7 (K): CA 60.857 60.857 58.903 1.954 RESID 7 (K): CB 32.853 32.853 30.706 2.147 RESID 7 (K): H 8.820 8.820 8.458 0.362 RESID 8 (L): N 116.679 116.679 120.888 -4.209 RESID 8 (L): HA 4.114 4.114 4.073 0.041 RESID 8 (L): CA 58.218 58.218 57.385 0.833 RESID 8 (L): CB 42.578 42.578 41.869 0.709 RESID 8 (L): H 7.443 7.443 7.598 -0.155 RESID 9 (I): N 119.043 119.043 119.151 -0.108 RESID 9 (I): HA 3.779 3.779 3.552 0.227 RESID 9 (I): CA 63.406 63.406 65.472 -2.066 RESID 9 (I): CB 36.925 36.925 37.550 -0.625 RESID 9 (I): H 8.133 8.133 8.583 -0.450 RESID 10 (R): N 120.200 120.200 120.508 -0.308 RESID 10 (R): HA 3.842 3.842 3.886 -0.044 RESID 10 (R): CA 61.277 61.277 60.108 1.169 RESID 10 (R): CB 29.034 29.034 29.972 -0.938 RESID 10 (R): H 9.128 9.128 9.000 0.128 RESID 11 (E): N 116.457 116.457 117.942 -1.485 RESID 11 (E): HA 4.114 4.114 4.053 0.061 RESID 11 (E): CA 59.936 59.936 58.916 1.020 RESID 11 (E): CB 29.464 29.464 29.108 0.356 RESID 11 (E): H 8.555 8.555 8.060 0.495 RESID 12 (K): N 122.500 122.500 119.062 3.438 RESID 12 (K): HA 4.163 4.163 4.081 0.082 RESID 12 (K): CA 59.966 59.966 58.679 1.287 RESID 12 (K): CB 32.548 32.548 32.650 -0.102 RESID 12 (K): H 8.169 8.169 7.645 0.524 RESID 13 (K): N 116.690 116.690 117.413 -0.723 RESID 13 (K): HA 4.265 4.265 4.208 0.057 RESID 13 (K): CA 55.620 55.620 56.842 -1.222 RESID 13 (K): CB 32.099 32.099 32.727 -0.628 RESID 13 (K): H 7.748 7.748 8.297 -0.549 RESID 14 (K): N 115.251 115.251 113.310 1.941 RESID 14 (K): HA 3.914 3.914 3.886 0.028 RESID 14 (K): CA 57.467 57.467 57.083 0.384 RESID 14 (K): CB 28.915 28.915 30.230 -1.315 RESID 14 (K): H 7.978 7.978 8.298 -0.320 RESID 15 (I): N 118.640 118.640 120.579 -1.939 RESID 15 (I): HA 4.567 4.567 4.474 0.093 RESID 15 (I): CA 59.621 59.621 59.167 0.454 RESID 15 (I): CB 41.173 41.173 40.392 0.781 RESID 15 (I): H 7.508 7.508 7.527 -0.019 RESID 16 (S): N 124.827 124.827 122.939 1.888 RESID 16 (S): HA 4.559 4.559 4.598 -0.039 RESID 16 (S): CA 57.422 57.422 59.403 -1.980 RESID 16 (S): CB 65.249 65.249 64.044 1.205 RESID 16 (S): H 9.220 9.220 9.471 -0.251 RESID 17 (Q): N 120.457 120.457 126.319 -5.862 RESID 17 (Q): HA 3.751 3.751 3.948 -0.197 RESID 17 (Q): CA 61.277 61.277 59.517 1.760 RESID 17 (Q): CB 29.601 29.601 27.852 1.749 RESID 17 (Q): H 9.364 9.364 9.034 0.330 RESID 18 (S): N 112.796 112.796 115.740 -2.944 RESID 18 (S): HA 4.739 4.739 4.051 0.688 RESID 18 (S): CA 63.145 63.145 61.857 1.288 RESID 18 (S): CB 65.724 65.724 62.532 3.192 RESID 18 (S): H 8.680 8.680 8.703 -0.023 RESID 19 (E): N 124.363 124.363 122.360 2.003 RESID 19 (E): HA 4.070 4.070 4.117 -0.047 RESID 19 (E): CA 59.310 59.310 58.639 0.671 RESID 19 (E): CB 30.191 30.191 29.138 1.053 RESID 19 (E): H 8.145 8.145 7.353 0.792 RESID 20 (L): N 119.741 119.741 122.129 -2.388 RESID 20 (L): HA 4.100 4.100 3.911 0.189 RESID 20 (L): CA 58.107 58.107 57.875 0.232 RESID 20 (L): CB 41.555 41.555 41.460 0.095 RESID 20 (L): H 8.161 8.161 8.562 -0.401 RESID 21 (A): N 119.970 119.970 121.774 -1.804 RESID 21 (A): HA 3.689 3.689 3.926 -0.237 RESID 21 (A): CA 55.820 55.820 55.286 0.534 RESID 21 (A): CB 17.398 17.398 17.898 -0.500 RESID 21 (A): H 8.436 8.436 8.985 -0.549 RESID 22 (A): N 117.873 117.873 121.631 -3.758 RESID 22 (A): HA 4.204 4.204 4.010 0.194 RESID 22 (A): CA 55.061 55.061 54.632 0.429 RESID 22 (A): CB 18.235 18.235 18.498 -0.263 RESID 22 (A): H 7.709 7.709 7.734 -0.025 RESID 23 (L): N 118.771 118.771 118.489 0.282 RESID 23 (L): HA 3.915 3.915 3.501 0.414 RESID 23 (L): CA 57.650 57.650 56.783 0.867 RESID 23 (L): CB 41.934 41.934 41.484 0.450 RESID 23 (L): H 7.543 7.543 8.110 -0.567 RESID 24 (L): N 114.703 114.703 115.590 -0.887 RESID 24 (L): HA 4.262 4.262 4.206 0.056 RESID 24 (L): CA 55.851 55.851 56.487 -0.636 RESID 24 (L): CB 43.983 43.983 42.446 1.537 RESID 24 (L): H 7.430 7.430 8.361 -0.931 RESID 25 (E): N 115.450 115.450 114.938 0.512 RESID 25 (E): HA 3.906 3.906 3.995 -0.089 RESID 25 (E): CA 57.786 57.786 57.164 0.622 RESID 25 (E): CB 27.543 27.543 27.770 -0.227 RESID 25 (E): H 7.987 7.987 8.302 -0.315 RESID 26 (V): N 110.029 110.029 112.744 -2.715 RESID 26 (V): HA 4.840 4.840 4.855 -0.015 RESID 26 (V): CA 58.831 58.831 59.730 -0.899 RESID 26 (V): CB 35.589 35.589 34.928 0.661 RESID 26 (V): H 7.908 7.908 8.131 -0.223 RESID 27 (S): N 114.372 114.372 115.075 -0.703 RESID 27 (S): HA 4.761 4.761 4.594 0.167 RESID 27 (S): CA 56.661 56.661 57.901 -1.240 RESID 27 (S): CB 62.712 62.712 64.805 -2.093 RESID 27 (S): H 8.401 8.401 8.397 0.004 RESID 28 (R): N 115.199 115.199 122.417 -7.218 RESID 28 (R): HA 3.730 3.730 4.025 -0.295 RESID 28 (R): CA 60.378 60.378 60.520 -0.143 RESID 28 (R): CB 29.600 29.600 29.838 -0.238 RESID 28 (R): H 8.150 8.150 9.088 -0.938 RESID 29 (Q): N 117.559 117.559 117.824 -0.265 RESID 29 (Q): HA 4.112 4.112 4.121 -0.009 RESID 29 (Q): CA 59.635 59.635 59.525 0.110 RESID 29 (Q): CB 28.118 28.118 28.244 -0.126 RESID 29 (Q): H 8.674 8.674 8.907 -0.233 RESID 30 (T): N 119.900 119.900 117.286 2.614 RESID 30 (T): HA 4.373 4.373 4.337 0.036 RESID 30 (T): CA 68.235 68.235 65.994 2.241 RESID 30 (T): CB 66.938 66.938 68.799 -1.861 RESID 30 (T): H 7.995 7.995 7.953 0.042 RESID 31 (I): N 119.083 119.083 122.234 -3.151 RESID 31 (I): HA 3.744 3.744 3.740 0.004 RESID 31 (I): CA 62.316 62.316 63.493 -1.177 RESID 31 (I): CB 35.627 35.627 36.582 -0.955 RESID 31 (I): H 7.118 7.118 7.801 -0.683 RESID 32 (N): N 118.406 118.406 119.353 -0.947 RESID 32 (N): HA 4.326 4.326 4.417 -0.091 RESID 32 (N): CA 57.617 57.617 57.337 0.280 RESID 32 (N): CB 39.496 39.496 38.446 1.050 RESID 32 (N): H 8.533 8.533 9.192 -0.659 RESID 33 (G): N 125.014 125.014 108.971 16.043 RESID 33 (G): CA 47.690 47.690 46.733 0.957 RESID 33 (G): H 8.477 8.477 8.609 -0.132 RESID 34 (I): N 122.677 122.677 123.432 -0.755 RESID 34 (I): HA 4.257 4.257 4.064 0.193 RESID 34 (I): CA 65.252 65.252 64.651 0.601 RESID 34 (I): CB 38.836 38.836 38.108 0.728 RESID 34 (I): H 8.178 8.178 7.889 0.289 RESID 35 (E): N 120.928 120.928 119.492 1.436 RESID 35 (E): HA 4.163 4.163 3.995 0.168 RESID 35 (E): CA 60.330 60.330 59.828 0.502 RESID 35 (E): CB 29.402 29.402 29.642 -0.239 RESID 35 (E): H 8.537 8.537 8.770 -0.233 RESID 36 (K): N 116.174 116.174 116.311 -0.137 RESID 36 (K): HA 4.470 4.470 4.201 0.269 RESID 36 (K): CA 56.029 56.029 55.913 0.116 RESID 36 (K): CB 32.489 32.489 32.027 0.462 RESID 36 (K): H 7.978 7.978 8.265 -0.287 RESID 37 (N): N 114.939 114.939 114.770 0.169 RESID 37 (N): HA 4.668 4.668 4.334 0.334 RESID 37 (N): CA 55.052 55.052 54.593 0.459 RESID 37 (N): CB 37.529 37.529 36.794 0.735 RESID 37 (N): H 8.150 8.150 7.758 0.392 RESID 38 (K): N 115.469 115.469 117.030 -1.561 RESID 38 (K): HA 4.385 4.385 4.090 0.295 RESID 38 (K): CA 56.760 56.760 58.551 -1.791 RESID 38 (K): CB 33.593 33.593 33.161 0.432 RESID 38 (K): H 8.586 8.586 8.229 0.357 RESID 39 (Y): N 117.011 117.011 111.877 5.134 RESID 39 (Y): HA 4.619 4.619 4.715 -0.096 RESID 39 (Y): CA 56.000 56.000 55.781 0.219 RESID 39 (Y): CB 40.453 40.453 39.036 1.417 RESID 39 (Y): H 7.028 7.028 7.099 -0.071 RESID 40 (N): N 123.592 123.592 119.272 4.320 RESID 40 (N): HA 5.181 5.181 5.159 0.022 RESID 40 (N): CA 50.235 50.235 50.255 -0.020 RESID 40 (N): CB 39.026 39.026 39.603 -0.577 RESID 40 (N): H 8.618 8.618 8.582 0.036 RESID 41 (P): HA 3.764 3.764 4.558 -0.794 RESID 41 (P): CA 63.048 63.048 62.516 0.532 RESID 41 (P): CB 32.133 32.133 32.260 -0.127 RESID 42 (S): N 125.240 125.240 114.926 10.314 RESID 42 (S): HA 4.530 4.530 4.265 0.265 RESID 42 (S): CA 58.052 58.052 57.648 0.404 RESID 42 (S): CB 64.643 64.643 63.968 0.675 RESID 42 (S): H 7.798 7.798 8.066 -0.268 RESID 43 (L): N 121.149 121.149 123.122 -1.973 RESID 43 (L): HA 3.865 3.865 4.009 -0.144 RESID 43 (L): CA 58.851 58.851 58.404 0.447 RESID 43 (L): CB 41.406 41.406 41.307 0.099 RESID 43 (L): H 9.134 9.134 8.682 0.452 RESID 44 (Q): N 115.817 115.817 117.949 -2.132 RESID 44 (Q): HA 3.692 3.692 4.060 -0.368 RESID 44 (Q): CA 60.645 60.645 59.319 1.326 RESID 44 (Q): CB 28.800 28.800 28.272 0.528 RESID 44 (Q): H 8.743 8.743 8.617 0.126 RESID 45 (L): N 119.397 119.397 120.111 -0.714 RESID 45 (L): HA 3.888 3.888 3.991 -0.103 RESID 45 (L): CA 55.056 55.056 57.617 -2.561 RESID 45 (L): CB 41.177 41.177 41.653 -0.476 RESID 45 (L): H 7.895 7.895 7.676 0.219 RESID 46 (A): N 120.694 120.694 122.308 -1.614 RESID 46 (A): HA 3.992 3.992 3.807 0.185 RESID 46 (A): CA 56.078 56.078 55.170 0.908 RESID 46 (A): CB 19.953 19.953 17.886 2.067 RESID 46 (A): H 8.437 8.437 8.585 -0.148 RESID 47 (L): N 116.298 116.298 118.818 -2.520 RESID 47 (L): HA 4.155 4.155 3.887 0.268 RESID 47 (L): CA 58.051 58.051 58.039 0.012 RESID 47 (L): CB 42.583 42.583 41.603 0.980 RESID 47 (L): H 8.552 8.552 8.508 0.044 RESID 48 (K): N 120.836 120.836 119.943 0.893 RESID 48 (K): HA 3.523 3.523 4.030 -0.507 RESID 48 (K): CA 60.462 60.462 60.196 0.266 RESID 48 (K): CB 33.135 33.135 32.472 0.663 RESID 48 (K): H 7.863 7.863 8.497 -0.634 RESID 49 (I): N 120.259 120.259 120.177 0.082 RESID 49 (I): HA 3.564 3.564 3.844 -0.280 RESID 49 (I): CA 67.534 67.534 65.311 2.223 RESID 49 (I): CB 38.203 38.203 37.841 0.362 RESID 49 (I): H 8.621 8.621 8.320 0.301 RESID 50 (A): N 120.672 120.672 123.890 -3.218 RESID 50 (A): HA 4.019 4.019 4.299 -0.280 RESID 50 (A): CA 56.007 56.007 55.085 0.922 RESID 50 (A): CB 18.555 18.555 18.444 0.111 RESID 50 (A): H 8.033 8.033 8.426 -0.393 RESID 51 (Y): N 117.393 117.393 120.212 -2.819 RESID 51 (Y): HA 4.306 4.306 4.054 0.252 RESID 51 (Y): CA 61.927 61.927 62.176 -0.249 RESID 51 (Y): CB 38.773 38.773 38.552 0.221 RESID 51 (Y): H 8.108 8.108 8.702 -0.594 RESID 52 (Y): N 118.419 118.419 118.108 0.311 RESID 52 (Y): HA 4.290 4.290 4.256 0.034 RESID 52 (Y): CA 63.165 63.165 61.801 1.364 RESID 52 (Y): CB 38.028 38.028 38.930 -0.902 RESID 52 (Y): H 8.891 8.891 8.707 0.184 RESID 53 (L): N 115.657 115.657 116.755 -1.098 RESID 53 (L): HA 4.470 4.470 4.386 0.084 RESID 53 (L): CA 54.620 54.620 54.845 -0.225 RESID 53 (L): CB 40.646 40.646 42.099 -1.453 RESID 53 (L): H 8.182 8.182 8.695 -0.513 RESID 54 (N): N 122.127 122.127 117.517 4.610 RESID 54 (N): HA 4.408 4.408 4.321 0.087 RESID 54 (N): CA 54.168 54.168 54.228 -0.060 RESID 54 (N): CB 38.167 38.167 37.319 0.848 RESID 54 (N): H 8.048 8.048 7.886 0.162 RESID 55 (T): N 115.087 115.087 115.910 -0.823 RESID 55 (T): HA 4.902 4.902 4.747 0.155 RESID 55 (T): CA 60.449 60.449 60.279 0.170 RESID 55 (T): CB 75.269 75.269 71.034 4.234 RESID 55 (T): H 8.134 8.134 7.878 0.256 RESID 56 (P): HA 4.589 4.589 4.531 0.058 RESID 56 (P): CA 63.145 63.145 63.196 -0.051 RESID 56 (P): CB 32.481 32.481 32.587 -0.106 RESID 57 (L): N 127.729 127.729 127.269 0.460 RESID 57 (L): HA 3.990 3.990 4.173 -0.183 RESID 57 (L): CA 60.498 60.498 59.006 1.492 RESID 57 (L): CB 42.043 42.043 42.208 -0.165 RESID 57 (L): H 9.788 9.788 8.639 1.149 RESID 58 (E): N 123.764 123.764 117.541 6.223 RESID 58 (E): HA 4.834 4.834 4.419 0.415 RESID 58 (E): CA 59.038 59.038 58.957 0.081 RESID 58 (E): CB 29.608 29.608 29.222 0.386 RESID 58 (E): H 9.188 9.188 8.579 0.609 RESID 59 (D): N 117.867 117.867 117.716 0.151 RESID 59 (D): HA 4.601 4.601 4.501 0.100 RESID 59 (D): CA 56.173 56.173 56.270 -0.097 RESID 59 (D): CB 40.541 40.541 40.636 -0.095 RESID 59 (D): H 7.910 7.910 8.156 -0.246 RESID 60 (I): N 119.503 119.503 118.255 1.248 RESID 60 (I): HA 3.511 3.511 3.712 -0.201 RESID 60 (I): CA 64.347 64.347 64.277 0.070 RESID 60 (I): CB 39.966 39.966 38.877 1.089 RESID 60 (I): H 8.104 8.104 7.555 0.549 RESID 61 (F): N 116.398 116.398 117.776 -1.378 RESID 61 (F): HA 5.460 5.460 5.439 0.021 RESID 61 (F): CA 56.008 56.008 55.744 0.264 RESID 61 (F): CB 42.831 42.831 39.656 3.175 RESID 61 (F): H 8.463 8.463 8.812 -0.349 RESID 62 (Q): N 117.212 117.212 121.282 -4.070 RESID 62 (Q): HA 5.001 5.001 4.870 0.131 RESID 62 (Q): CA 54.579 54.579 53.791 0.788 RESID 62 (Q): CB 32.378 32.378 31.288 1.090 RESID 62 (Q): H 8.572 8.572 9.155 -0.583 RESID 63 (W): N 125.622 125.622 127.681 -2.059 RESID 63 (W): HA 5.176 5.176 5.265 -0.089 RESID 63 (W): CA 57.152 57.152 56.695 0.457 RESID 63 (W): CB 31.254 31.254 30.918 0.336 RESID 63 (W): H 9.278 9.278 8.863 0.415 RESID 64 (Q): N 126.649 126.649 127.067 -0.418 RESID 64 (Q): HA 4.206 4.206 4.428 -0.222 RESID 64 (Q): CA 51.887 51.887 52.437 -0.550 RESID 64 (Q): CB 31.164 31.164 30.706 0.458 RESID 64 (Q): H 7.841 7.841 8.464 -0.623 RESID 65 (P): HA 4.606 4.606 3.587 1.019 RESID 65 (P): CA 62.102 62.102 62.321 -0.219 RESID 65 (P): CB 32.050 32.050 32.181 -0.131 N HA C CA CB H RESID 3 (I): 0.062 0.130 ----- 0.097 -0.267 -0.044 RESID 4 (N): -2.037 0.426 ----- -0.369 2.296 -0.051 RESID 5 (N): -2.085 0.568 ----- -0.828 0.902 0.250 RESID 6 (L): -2.138 -0.068 ----- 0.855 -0.092 -0.715 RESID 7 (K): 0.248 -0.351 ----- 1.954 2.147 0.362 RESID 8 (L): -4.209 0.041 ----- 0.833 0.709 -0.155 RESID 9 (I): -0.108 0.227 ----- -2.066 -0.625 -0.450 RESID 10 (R): -0.308 -0.044 ----- 1.169 -0.938 0.128 RESID 11 (E): -1.485 0.061 ----- 1.020 0.356 0.495 RESID 12 (K): 3.438 0.082 ----- 1.287 -0.102 0.524 RESID 13 (K): -0.723 0.057 ----- -1.222 -0.628 -0.549 RESID 14 (K): 1.941 0.028 ----- 0.384 -1.315 -0.320 RESID 15 (I): -1.939 0.093 ----- 0.454 0.781 -0.019 RESID 16 (S): 1.888 -0.039 ----- -1.980 1.205 -0.251 RESID 17 (Q): -5.862 -0.197 ----- 1.760 1.749 0.330 RESID 18 (S): -2.944 0.688 ----- 1.288 3.192 -0.023 RESID 19 (E): 2.003 -0.047 ----- 0.671 1.053 0.792 RESID 20 (L): -2.388 0.189 ----- 0.232 0.095 -0.401 RESID 21 (A): -1.804 -0.237 ----- 0.534 -0.500 -0.549 RESID 22 (A): -3.758 0.194 ----- 0.429 -0.263 -0.025 RESID 23 (L): 0.282 0.414 ----- 0.867 0.450 -0.567 RESID 24 (L): -0.887 0.056 ----- -0.636 1.537 -0.931 RESID 25 (E): 0.512 -0.089 ----- 0.622 -0.227 -0.315 RESID 26 (V): -2.715 -0.015 ----- -0.899 0.661 -0.223 RESID 27 (S): -0.703 0.167 ----- -1.240 -2.093 0.004 RESID 28 (R): -7.218 -0.295 ----- -0.143 -0.238 -0.938 RESID 29 (Q): -0.265 -0.009 ----- 0.110 -0.126 -0.233 RESID 30 (T): 2.614 0.036 ----- 2.241 -1.861 0.042 RESID 31 (I): -3.151 0.004 ----- -1.177 -0.955 -0.683 RESID 32 (N): -0.947 -0.091 ----- 0.280 1.050 -0.659 RESID 33 (G): 16.043 ----- ----- 0.957 ----- -0.132 RESID 34 (I): -0.755 0.193 ----- 0.601 0.728 0.289 RESID 35 (E): 1.436 0.168 ----- 0.502 -0.239 -0.233 RESID 36 (K): -0.137 0.269 ----- 0.116 0.462 -0.287 RESID 37 (N): 0.169 0.334 ----- 0.459 0.735 0.392 RESID 38 (K): -1.561 0.295 ----- -1.791 0.432 0.357 RESID 39 (Y): 5.134 -0.096 ----- 0.219 1.417 -0.071 RESID 40 (N): 4.320 0.022 ----- -0.020 -0.577 0.036 RESID 41 (P): ----- -0.794 ----- 0.532 -0.127 ----- RESID 42 (S): 10.314 0.265 ----- 0.404 0.675 -0.268 RESID 43 (L): -1.973 -0.144 ----- 0.447 0.099 0.452 RESID 44 (Q): -2.132 -0.368 ----- 1.326 0.528 0.126 RESID 45 (L): -0.714 -0.103 ----- -2.561 -0.476 0.219 RESID 46 (A): -1.614 0.185 ----- 0.908 2.067 -0.148 RESID 47 (L): -2.520 0.268 ----- 0.012 0.980 0.044 RESID 48 (K): 0.893 -0.507 ----- 0.266 0.663 -0.634 RESID 49 (I): 0.082 -0.280 ----- 2.223 0.362 0.301 RESID 50 (A): -3.218 -0.280 ----- 0.922 0.111 -0.393 RESID 51 (Y): -2.819 0.252 ----- -0.249 0.221 -0.594 RESID 52 (Y): 0.311 0.034 ----- 1.364 -0.902 0.184 RESID 53 (L): -1.098 0.084 ----- -0.225 -1.453 -0.513 RESID 54 (N): 4.610 0.087 ----- -0.060 0.848 0.162 RESID 55 (T): -0.823 0.155 ----- 0.170 4.234 0.256 RESID 56 (P): ----- 0.058 ----- -0.051 -0.106 ----- RESID 57 (L): 0.460 -0.183 ----- 1.492 -0.165 1.149 RESID 58 (E): 6.223 0.415 ----- 0.081 0.386 0.609 RESID 59 (D): 0.151 0.100 ----- -0.097 -0.095 -0.246 RESID 60 (I): 1.248 -0.201 ----- 0.070 1.089 0.549 RESID 61 (F): -1.378 0.021 ----- 0.264 3.175 -0.349 RESID 62 (Q): -4.070 0.131 ----- 0.788 1.090 -0.583 RESID 63 (W): -2.059 -0.089 ----- 0.457 0.336 0.415 RESID 64 (Q): -0.418 -0.222 ----- -0.550 0.458 -0.623 RESID 65 (P): ----- 1.019 ----- -0.219 -0.131 ----- DATA CS_STAT_INFO N RMS: 3.520 ppm Count: 61 Average Difference: 0.115 +/- 3.548 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 65 Average Difference: -0.067 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 64 Average Difference: -0.234 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 63 Average Difference: -0.398 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 61 Average Difference: 0.070 +/- 0.439 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 122.768 0.962 RESID 2 (I): HA 4.987 4.987 4.937 0.050 RESID 2 (I): CA 60.330 60.330 60.276 0.055 RESID 2 (I): CB 39.577 39.577 39.069 0.508 RESID 2 (I): H 8.813 8.813 7.744 1.069 RESID 3 (I): N 129.451 129.451 129.287 0.164 RESID 3 (I): HA 4.314 4.314 4.159 0.155 RESID 3 (I): CA 60.712 60.712 60.663 0.049 RESID 3 (I): CB 38.857 38.857 39.084 -0.227 RESID 3 (I): H 9.355 9.355 9.225 0.130 RESID 4 (N): N 124.242 124.242 126.384 -2.142 RESID 4 (N): HA 5.450 5.450 4.905 0.545 RESID 4 (N): CA 51.740 51.740 52.279 -0.539 RESID 4 (N): CB 41.558 41.558 38.837 2.721 RESID 4 (N): H 8.823 8.823 8.893 -0.070 RESID 5 (N): N 121.916 121.916 123.641 -1.725 RESID 5 (N): HA 5.380 5.380 4.777 0.603 RESID 5 (N): CA 52.021 52.021 53.318 -1.297 RESID 5 (N): CB 40.137 40.137 38.965 1.172 RESID 5 (N): H 9.356 9.356 9.080 0.276 RESID 6 (L): N 120.873 120.873 123.186 -2.313 RESID 6 (L): HA 3.742 3.742 3.836 -0.094 RESID 6 (L): CA 60.105 60.105 59.319 0.786 RESID 6 (L): CB 41.355 41.355 41.551 -0.196 RESID 6 (L): H 8.419 8.419 9.102 -0.683 RESID 7 (K): N 118.232 118.232 117.924 0.308 RESID 7 (K): HA 3.885 3.885 4.259 -0.374 RESID 7 (K): CA 60.857 60.857 58.933 1.924 RESID 7 (K): CB 32.853 32.853 31.101 1.752 RESID 7 (K): H 8.820 8.820 8.379 0.441 RESID 8 (L): N 116.679 116.679 120.780 -4.101 RESID 8 (L): HA 4.114 4.114 4.095 0.019 RESID 8 (L): CA 58.218 58.218 57.390 0.828 RESID 8 (L): CB 42.578 42.578 41.898 0.680 RESID 8 (L): H 7.443 7.443 7.601 -0.158 RESID 9 (I): N 119.043 119.043 120.190 -1.147 RESID 9 (I): HA 3.779 3.779 3.576 0.203 RESID 9 (I): CA 63.406 63.406 65.458 -2.052 RESID 9 (I): CB 36.925 36.925 37.530 -0.605 RESID 9 (I): H 8.133 8.133 8.815 -0.682 RESID 10 (R): N 120.200 120.200 120.369 -0.169 RESID 10 (R): HA 3.842 3.842 3.817 0.025 RESID 10 (R): CA 61.277 61.277 59.887 1.390 RESID 10 (R): CB 29.034 29.034 30.174 -1.140 RESID 10 (R): H 9.128 9.128 8.862 0.266 RESID 11 (E): N 116.457 116.457 117.551 -1.094 RESID 11 (E): HA 4.114 4.114 4.017 0.097 RESID 11 (E): CA 59.936 59.936 59.177 0.759 RESID 11 (E): CB 29.464 29.464 29.123 0.341 RESID 11 (E): H 8.555 8.555 7.782 0.773 RESID 12 (K): N 122.500 122.500 118.748 3.752 RESID 12 (K): HA 4.163 4.163 4.095 0.068 RESID 12 (K): CA 59.966 59.966 58.523 1.443 RESID 12 (K): CB 32.548 32.548 32.359 0.189 RESID 12 (K): H 8.169 8.169 7.296 0.873 RESID 13 (K): N 116.690 116.690 115.183 1.507 RESID 13 (K): HA 4.265 4.265 4.234 0.031 RESID 13 (K): CA 55.620 55.620 55.569 0.050 RESID 13 (K): CB 32.099 32.099 32.080 0.020 RESID 13 (K): H 7.748 7.748 7.834 -0.086 RESID 14 (K): N 115.251 115.251 113.587 1.664 RESID 14 (K): HA 3.914 3.914 3.853 0.061 RESID 14 (K): CA 57.467 57.467 57.560 -0.093 RESID 14 (K): CB 28.915 28.915 30.205 -1.290 RESID 14 (K): H 7.978 7.978 7.577 0.401 RESID 15 (I): N 118.640 118.640 120.759 -2.119 RESID 15 (I): HA 4.567 4.567 4.159 0.408 RESID 15 (I): CA 59.621 59.621 61.158 -1.537 RESID 15 (I): CB 41.173 41.173 39.405 1.768 RESID 15 (I): H 7.508 7.508 7.411 0.097 RESID 16 (S): N 124.827 124.827 123.453 1.374 RESID 16 (S): HA 4.559 4.559 4.654 -0.095 RESID 16 (S): CA 57.422 57.422 58.173 -0.751 RESID 16 (S): CB 65.249 65.249 64.140 1.109 RESID 16 (S): H 9.220 9.220 9.564 -0.344 RESID 17 (Q): N 120.457 120.457 124.490 -4.033 RESID 17 (Q): HA 3.751 3.751 3.897 -0.146 RESID 17 (Q): CA 61.277 61.277 59.368 1.909 RESID 17 (Q): CB 29.601 29.601 27.699 1.902 RESID 17 (Q): H 9.364 9.364 9.018 0.346 RESID 18 (S): N 112.796 112.796 116.170 -3.374 RESID 18 (S): HA 4.739 4.739 4.056 0.683 RESID 18 (S): CA 63.145 63.145 61.738 1.407 RESID 18 (S): CB 65.724 65.724 62.624 3.100 RESID 18 (S): H 8.680 8.680 8.577 0.103 RESID 19 (E): N 124.363 124.363 121.381 2.982 RESID 19 (E): HA 4.070 4.070 4.088 -0.018 RESID 19 (E): CA 59.310 59.310 58.533 0.777 RESID 19 (E): CB 30.191 30.191 28.918 1.273 RESID 19 (E): H 8.145 8.145 7.716 0.429 RESID 20 (L): N 119.741 119.741 122.200 -2.459 RESID 20 (L): HA 4.100 4.100 3.955 0.145 RESID 20 (L): CA 58.107 58.107 57.826 0.281 RESID 20 (L): CB 41.555 41.555 41.377 0.179 RESID 20 (L): H 8.161 8.161 7.766 0.395 RESID 21 (A): N 119.970 119.970 121.674 -1.704 RESID 21 (A): HA 3.689 3.689 3.900 -0.211 RESID 21 (A): CA 55.820 55.820 55.284 0.536 RESID 21 (A): CB 17.398 17.398 17.871 -0.473 RESID 21 (A): H 8.436 8.436 8.600 -0.164 RESID 22 (A): N 117.873 117.873 121.073 -3.200 RESID 22 (A): HA 4.204 4.204 4.012 0.192 RESID 22 (A): CA 55.061 55.061 54.516 0.545 RESID 22 (A): CB 18.235 18.235 18.519 -0.284 RESID 22 (A): H 7.709 7.709 7.484 0.225 RESID 23 (L): N 118.771 118.771 118.462 0.309 RESID 23 (L): HA 3.915 3.915 3.463 0.452 RESID 23 (L): CA 57.650 57.650 56.995 0.655 RESID 23 (L): CB 41.934 41.934 41.534 0.400 RESID 23 (L): H 7.543 7.543 8.096 -0.553 RESID 24 (L): N 114.703 114.703 116.772 -2.069 RESID 24 (L): HA 4.262 4.262 4.150 0.112 RESID 24 (L): CA 55.851 55.851 56.779 -0.928 RESID 24 (L): CB 43.983 43.983 42.105 1.878 RESID 24 (L): H 7.430 7.430 8.509 -1.079 RESID 25 (E): N 115.450 115.450 113.960 1.490 RESID 25 (E): HA 3.906 3.906 3.970 -0.064 RESID 25 (E): CA 57.786 57.786 57.092 0.694 RESID 25 (E): CB 27.543 27.543 27.525 0.018 RESID 25 (E): H 7.987 7.987 8.355 -0.368 RESID 26 (V): N 110.029 110.029 112.764 -2.735 RESID 26 (V): HA 4.840 4.840 4.600 0.240 RESID 26 (V): CA 58.831 58.831 59.388 -0.557 RESID 26 (V): CB 35.589 35.589 35.530 0.059 RESID 26 (V): H 7.908 7.908 8.006 -0.098 RESID 27 (S): N 114.372 114.372 115.290 -0.918 RESID 27 (S): HA 4.761 4.761 4.577 0.184 RESID 27 (S): CA 56.661 56.661 57.893 -1.232 RESID 27 (S): CB 62.712 62.712 64.688 -1.976 RESID 27 (S): H 8.401 8.401 8.223 0.178 RESID 28 (R): N 115.199 115.199 122.602 -7.403 RESID 28 (R): HA 3.730 3.730 3.988 -0.258 RESID 28 (R): CA 60.378 60.378 60.563 -0.185 RESID 28 (R): CB 29.600 29.600 29.989 -0.389 RESID 28 (R): H 8.150 8.150 9.027 -0.877 RESID 29 (Q): N 117.559 117.559 118.039 -0.480 RESID 29 (Q): HA 4.112 4.112 4.059 0.053 RESID 29 (Q): CA 59.635 59.635 59.473 0.162 RESID 29 (Q): CB 28.118 28.118 28.215 -0.097 RESID 29 (Q): H 8.674 8.674 8.850 -0.176 RESID 30 (T): N 119.900 119.900 117.789 2.111 RESID 30 (T): HA 4.373 4.373 4.174 0.199 RESID 30 (T): CA 68.235 68.235 66.465 1.770 RESID 30 (T): CB 66.938 66.938 68.885 -1.947 RESID 30 (T): H 7.995 7.995 8.328 -0.333 RESID 31 (I): N 119.083 119.083 122.380 -3.297 RESID 31 (I): HA 3.744 3.744 3.694 0.050 RESID 31 (I): CA 62.316 62.316 63.921 -1.605 RESID 31 (I): CB 35.627 35.627 36.583 -0.956 RESID 31 (I): H 7.118 7.118 8.129 -1.011 RESID 32 (N): N 118.406 118.406 119.293 -0.887 RESID 32 (N): HA 4.326 4.326 4.431 -0.105 RESID 32 (N): CA 57.617 57.617 57.212 0.405 RESID 32 (N): CB 39.496 39.496 38.373 1.123 RESID 32 (N): H 8.533 8.533 9.121 -0.588 RESID 33 (G): N 125.014 125.014 109.393 15.621 RESID 33 (G): CA 47.690 47.690 46.976 0.714 RESID 33 (G): H 8.477 8.477 8.547 -0.070 RESID 34 (I): N 122.677 122.677 123.586 -0.909 RESID 34 (I): HA 4.257 4.257 4.026 0.231 RESID 34 (I): CA 65.252 65.252 64.721 0.531 RESID 34 (I): CB 38.836 38.836 38.088 0.748 RESID 34 (I): H 8.178 8.178 8.352 -0.174 RESID 35 (E): N 120.928 120.928 120.970 -0.042 RESID 35 (E): HA 4.163 4.163 4.013 0.150 RESID 35 (E): CA 60.330 60.330 59.934 0.396 RESID 35 (E): CB 29.402 29.402 29.526 -0.124 RESID 35 (E): H 8.537 8.537 8.935 -0.398 RESID 36 (K): N 116.174 116.174 116.979 -0.805 RESID 36 (K): HA 4.470 4.470 4.220 0.250 RESID 36 (K): CA 56.029 56.029 55.665 0.364 RESID 36 (K): CB 32.489 32.489 31.871 0.618 RESID 36 (K): H 7.978 7.978 8.171 -0.193 RESID 37 (N): N 114.939 114.939 115.116 -0.177 RESID 37 (N): HA 4.668 4.668 4.385 0.283 RESID 37 (N): CA 55.052 55.052 54.523 0.529 RESID 37 (N): CB 37.529 37.529 36.879 0.650 RESID 37 (N): H 8.150 8.150 8.020 0.130 RESID 38 (K): N 115.469 115.469 118.904 -3.435 RESID 38 (K): HA 4.385 4.385 4.068 0.317 RESID 38 (K): CA 56.760 56.760 58.687 -1.927 RESID 38 (K): CB 33.593 33.593 33.320 0.273 RESID 38 (K): H 8.586 8.586 8.384 0.202 RESID 39 (Y): N 117.011 117.011 110.986 6.025 RESID 39 (Y): HA 4.619 4.619 4.730 -0.111 RESID 39 (Y): CA 56.000 56.000 55.662 0.338 RESID 39 (Y): CB 40.453 40.453 39.167 1.286 RESID 39 (Y): H 7.028 7.028 7.090 -0.062 RESID 40 (N): N 123.592 123.592 119.234 4.358 RESID 40 (N): HA 5.181 5.181 4.986 0.195 RESID 40 (N): CA 50.235 50.235 50.547 -0.312 RESID 40 (N): CB 39.026 39.026 38.788 0.238 RESID 40 (N): H 8.618 8.618 8.613 0.005 RESID 41 (P): HA 3.764 3.764 4.529 -0.765 RESID 41 (P): CA 63.048 63.048 62.576 0.472 RESID 41 (P): CB 32.133 32.133 32.181 -0.048 RESID 42 (S): N 125.240 125.240 114.466 10.774 RESID 42 (S): HA 4.530 4.530 4.319 0.211 RESID 42 (S): CA 58.052 58.052 57.921 0.131 RESID 42 (S): CB 64.643 64.643 63.920 0.723 RESID 42 (S): H 7.798 7.798 8.154 -0.356 RESID 43 (L): N 121.149 121.149 124.107 -2.958 RESID 43 (L): HA 3.865 3.865 4.034 -0.169 RESID 43 (L): CA 58.851 58.851 58.527 0.324 RESID 43 (L): CB 41.406 41.406 41.544 -0.138 RESID 43 (L): H 9.134 9.134 8.703 0.431 RESID 44 (Q): N 115.817 115.817 118.744 -2.927 RESID 44 (Q): HA 3.692 3.692 4.125 -0.433 RESID 44 (Q): CA 60.645 60.645 59.359 1.286 RESID 44 (Q): CB 28.800 28.800 28.323 0.477 RESID 44 (Q): H 8.743 8.743 8.642 0.101 RESID 45 (L): N 119.397 119.397 119.183 0.214 RESID 45 (L): HA 3.888 3.888 3.979 -0.091 RESID 45 (L): CA 55.056 55.056 57.612 -2.556 RESID 45 (L): CB 41.177 41.177 41.403 -0.226 RESID 45 (L): H 7.895 7.895 8.136 -0.241 RESID 46 (A): N 120.694 120.694 122.337 -1.643 RESID 46 (A): HA 3.992 3.992 3.889 0.103 RESID 46 (A): CA 56.078 56.078 55.233 0.845 RESID 46 (A): CB 19.953 19.953 17.943 2.010 RESID 46 (A): H 8.437 8.437 8.622 -0.185 RESID 47 (L): N 116.298 116.298 118.833 -2.535 RESID 47 (L): HA 4.155 4.155 3.892 0.263 RESID 47 (L): CA 58.051 58.051 58.053 -0.002 RESID 47 (L): CB 42.583 42.583 41.610 0.973 RESID 47 (L): H 8.552 8.552 8.446 0.106 RESID 48 (K): N 120.836 120.836 119.880 0.956 RESID 48 (K): HA 3.523 3.523 4.066 -0.543 RESID 48 (K): CA 60.462 60.462 60.255 0.207 RESID 48 (K): CB 33.135 33.135 32.531 0.604 RESID 48 (K): H 7.863 7.863 8.643 -0.780 RESID 49 (I): N 120.259 120.259 120.278 -0.019 RESID 49 (I): HA 3.564 3.564 3.842 -0.278 RESID 49 (I): CA 67.534 67.534 65.332 2.202 RESID 49 (I): CB 38.203 38.203 37.821 0.382 RESID 49 (I): H 8.621 8.621 8.460 0.161 RESID 50 (A): N 120.672 120.672 123.855 -3.183 RESID 50 (A): HA 4.019 4.019 4.270 -0.251 RESID 50 (A): CA 56.007 56.007 55.097 0.910 RESID 50 (A): CB 18.555 18.555 18.400 0.155 RESID 50 (A): H 8.033 8.033 8.396 -0.363 RESID 51 (Y): N 117.393 117.393 120.520 -3.127 RESID 51 (Y): HA 4.306 4.306 4.087 0.219 RESID 51 (Y): CA 61.927 61.927 61.670 0.256 RESID 51 (Y): CB 38.773 38.773 38.511 0.261 RESID 51 (Y): H 8.108 8.108 8.462 -0.354 RESID 52 (Y): N 118.419 118.419 117.324 1.095 RESID 52 (Y): HA 4.290 4.290 4.165 0.124 RESID 52 (Y): CA 63.165 63.165 61.667 1.498 RESID 52 (Y): CB 38.028 38.028 38.958 -0.930 RESID 52 (Y): H 8.891 8.891 8.709 0.182 RESID 53 (L): N 115.657 115.657 117.277 -1.620 RESID 53 (L): HA 4.470 4.470 4.394 0.076 RESID 53 (L): CA 54.620 54.620 54.712 -0.092 RESID 53 (L): CB 40.646 40.646 41.848 -1.202 RESID 53 (L): H 8.182 8.182 8.711 -0.529 RESID 54 (N): N 122.127 122.127 116.742 5.385 RESID 54 (N): HA 4.408 4.408 4.387 0.021 RESID 54 (N): CA 54.168 54.168 54.133 0.035 RESID 54 (N): CB 38.167 38.167 37.334 0.833 RESID 54 (N): H 8.048 8.048 7.619 0.429 RESID 55 (T): N 115.087 115.087 115.819 -0.732 RESID 55 (T): HA 4.902 4.902 4.711 0.191 RESID 55 (T): CA 60.449 60.449 60.121 0.328 RESID 55 (T): CB 75.269 75.269 70.253 5.016 RESID 55 (T): H 8.134 8.134 8.006 0.128 RESID 56 (P): HA 4.589 4.589 4.513 0.076 RESID 56 (P): CA 63.145 63.145 63.112 0.033 RESID 56 (P): CB 32.481 32.481 32.570 -0.089 RESID 57 (L): N 127.729 127.729 127.004 0.725 RESID 57 (L): HA 3.990 3.990 4.185 -0.195 RESID 57 (L): CA 60.498 60.498 58.815 1.683 RESID 57 (L): CB 42.043 42.043 42.240 -0.197 RESID 57 (L): H 9.788 9.788 8.622 1.166 RESID 58 (E): N 123.764 123.764 117.423 6.341 RESID 58 (E): HA 4.834 4.834 4.330 0.504 RESID 58 (E): CA 59.038 59.038 58.990 0.048 RESID 58 (E): CB 29.608 29.608 29.166 0.442 RESID 58 (E): H 9.188 9.188 8.589 0.599 RESID 59 (D): N 117.867 117.867 116.947 0.920 RESID 59 (D): HA 4.601 4.601 4.445 0.156 RESID 59 (D): CA 56.173 56.173 56.355 -0.182 RESID 59 (D): CB 40.541 40.541 40.767 -0.226 RESID 59 (D): H 7.910 7.910 8.201 -0.291 RESID 60 (I): N 119.503 119.503 118.138 1.365 RESID 60 (I): HA 3.511 3.511 3.707 -0.196 RESID 60 (I): CA 64.347 64.347 64.125 0.222 RESID 60 (I): CB 39.966 39.966 38.850 1.116 RESID 60 (I): H 8.104 8.104 7.639 0.465 RESID 61 (F): N 116.398 116.398 117.783 -1.385 RESID 61 (F): HA 5.460 5.460 5.510 -0.050 RESID 61 (F): CA 56.008 56.008 55.583 0.425 RESID 61 (F): CB 42.831 42.831 40.109 2.721 RESID 61 (F): H 8.463 8.463 8.757 -0.294 RESID 62 (Q): N 117.212 117.212 120.891 -3.679 RESID 62 (Q): HA 5.001 5.001 4.825 0.176 RESID 62 (Q): CA 54.579 54.579 53.606 0.973 RESID 62 (Q): CB 32.378 32.378 31.626 0.752 RESID 62 (Q): H 8.572 8.572 8.850 -0.278 RESID 63 (W): N 125.622 125.622 129.189 -3.567 RESID 63 (W): HA 5.176 5.176 4.995 0.181 RESID 63 (W): CA 57.152 57.152 57.339 -0.187 RESID 63 (W): CB 31.254 31.254 29.888 1.366 RESID 63 (W): H 9.278 9.278 8.943 0.335 RESID 64 (Q): N 126.649 126.649 127.779 -1.130 RESID 64 (Q): HA 4.206 4.206 4.565 -0.359 RESID 64 (Q): CA 51.887 51.887 52.559 -0.671 RESID 64 (Q): CB 31.164 31.164 29.912 1.252 RESID 64 (Q): H 7.841 7.841 9.012 -1.171 RESID 65 (P): HA 4.606 4.606 3.635 0.971 RESID 65 (P): CA 62.102 62.102 62.580 -0.478 RESID 65 (P): CB 32.050 32.050 32.040 0.010 N HA C CA CB H RESID 3 (I): 0.164 0.155 ----- 0.049 -0.227 0.130 RESID 4 (N): -2.142 0.545 ----- -0.539 2.721 -0.070 RESID 5 (N): -1.725 0.603 ----- -1.297 1.172 0.276 RESID 6 (L): -2.313 -0.094 ----- 0.786 -0.196 -0.683 RESID 7 (K): 0.308 -0.374 ----- 1.924 1.752 0.441 RESID 8 (L): -4.101 0.019 ----- 0.828 0.680 -0.158 RESID 9 (I): -1.147 0.203 ----- -2.052 -0.605 -0.682 RESID 10 (R): -0.169 0.025 ----- 1.390 -1.140 0.266 RESID 11 (E): -1.094 0.097 ----- 0.759 0.341 0.773 RESID 12 (K): 3.752 0.068 ----- 1.443 0.189 0.873 RESID 13 (K): 1.507 0.031 ----- 0.050 0.020 -0.086 RESID 14 (K): 1.664 0.061 ----- -0.093 -1.290 0.401 RESID 15 (I): -2.119 0.408 ----- -1.537 1.768 0.097 RESID 16 (S): 1.374 -0.095 ----- -0.751 1.109 -0.344 RESID 17 (Q): -4.033 -0.146 ----- 1.909 1.902 0.346 RESID 18 (S): -3.374 0.683 ----- 1.407 3.100 0.103 RESID 19 (E): 2.982 -0.018 ----- 0.777 1.273 0.429 RESID 20 (L): -2.459 0.145 ----- 0.281 0.179 0.395 RESID 21 (A): -1.704 -0.211 ----- 0.536 -0.473 -0.164 RESID 22 (A): -3.200 0.192 ----- 0.545 -0.284 0.225 RESID 23 (L): 0.309 0.452 ----- 0.655 0.400 -0.553 RESID 24 (L): -2.069 0.112 ----- -0.928 1.878 -1.079 RESID 25 (E): 1.490 -0.064 ----- 0.694 0.018 -0.368 RESID 26 (V): -2.735 0.240 ----- -0.557 0.059 -0.098 RESID 27 (S): -0.918 0.184 ----- -1.232 -1.976 0.178 RESID 28 (R): -7.403 -0.258 ----- -0.185 -0.389 -0.877 RESID 29 (Q): -0.480 0.053 ----- 0.162 -0.097 -0.176 RESID 30 (T): 2.111 0.199 ----- 1.770 -1.947 -0.333 RESID 31 (I): -3.297 0.050 ----- -1.605 -0.956 -1.011 RESID 32 (N): -0.887 -0.105 ----- 0.405 1.123 -0.588 RESID 33 (G): 15.621 ----- ----- 0.714 ----- -0.070 RESID 34 (I): -0.909 0.231 ----- 0.531 0.748 -0.174 RESID 35 (E): -0.042 0.150 ----- 0.396 -0.124 -0.398 RESID 36 (K): -0.805 0.250 ----- 0.364 0.618 -0.193 RESID 37 (N): -0.177 0.283 ----- 0.529 0.650 0.130 RESID 38 (K): -3.435 0.317 ----- -1.927 0.273 0.202 RESID 39 (Y): 6.025 -0.111 ----- 0.338 1.286 -0.062 RESID 40 (N): 4.358 0.195 ----- -0.312 0.238 0.005 RESID 41 (P): ----- -0.765 ----- 0.472 -0.048 ----- RESID 42 (S): 10.774 0.211 ----- 0.131 0.723 -0.356 RESID 43 (L): -2.958 -0.169 ----- 0.324 -0.138 0.431 RESID 44 (Q): -2.927 -0.433 ----- 1.286 0.477 0.101 RESID 45 (L): 0.214 -0.091 ----- -2.556 -0.226 -0.241 RESID 46 (A): -1.643 0.103 ----- 0.845 2.010 -0.185 RESID 47 (L): -2.535 0.263 ----- -0.002 0.973 0.106 RESID 48 (K): 0.956 -0.543 ----- 0.207 0.604 -0.780 RESID 49 (I): -0.019 -0.278 ----- 2.202 0.382 0.161 RESID 50 (A): -3.183 -0.251 ----- 0.910 0.155 -0.363 RESID 51 (Y): -3.127 0.219 ----- 0.256 0.261 -0.354 RESID 52 (Y): 1.095 0.124 ----- 1.498 -0.930 0.182 RESID 53 (L): -1.620 0.076 ----- -0.092 -1.202 -0.529 RESID 54 (N): 5.385 0.021 ----- 0.035 0.833 0.429 RESID 55 (T): -0.732 0.191 ----- 0.328 5.016 0.128 RESID 56 (P): ----- 0.076 ----- 0.033 -0.089 ----- RESID 57 (L): 0.725 -0.195 ----- 1.683 -0.197 1.166 RESID 58 (E): 6.341 0.504 ----- 0.048 0.442 0.599 RESID 59 (D): 0.920 0.156 ----- -0.182 -0.226 -0.291 RESID 60 (I): 1.365 -0.196 ----- 0.222 1.116 0.465 RESID 61 (F): -1.385 -0.050 ----- 0.425 2.721 -0.294 RESID 62 (Q): -3.679 0.176 ----- 0.973 0.752 -0.278 RESID 63 (W): -3.567 0.181 ----- -0.187 1.366 0.335 RESID 64 (Q): -1.130 -0.359 ----- -0.671 1.252 -1.171 RESID 65 (P): ----- 0.971 ----- -0.478 0.010 ----- DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 61 Average Difference: 0.178 +/- 3.608 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 65 Average Difference: -0.080 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 64 Average Difference: -0.219 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 63 Average Difference: -0.482 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 61 Average Difference: 0.042 +/- 0.488 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.981 1.749 RESID 2 (I): HA 4.987 4.987 4.925 0.062 RESID 2 (I): CA 60.330 60.330 60.109 0.221 RESID 2 (I): CB 39.577 39.577 39.843 -0.266 RESID 2 (I): H 8.813 8.813 7.664 1.149 RESID 3 (I): N 129.451 129.451 129.078 0.373 RESID 3 (I): HA 4.314 4.314 4.157 0.157 RESID 3 (I): CA 60.712 60.712 60.706 0.006 RESID 3 (I): CB 38.857 38.857 39.005 -0.148 RESID 3 (I): H 9.355 9.355 9.305 0.050 RESID 4 (N): N 124.242 124.242 126.417 -2.175 RESID 4 (N): HA 5.450 5.450 4.972 0.478 RESID 4 (N): CA 51.740 51.740 52.210 -0.470 RESID 4 (N): CB 41.558 41.558 39.192 2.366 RESID 4 (N): H 8.823 8.823 8.850 -0.027 RESID 5 (N): N 121.916 121.916 123.591 -1.675 RESID 5 (N): HA 5.380 5.380 4.828 0.552 RESID 5 (N): CA 52.021 52.021 52.976 -0.955 RESID 5 (N): CB 40.137 40.137 39.098 1.039 RESID 5 (N): H 9.356 9.356 9.092 0.264 RESID 6 (L): N 120.873 120.873 122.734 -1.861 RESID 6 (L): HA 3.742 3.742 3.795 -0.053 RESID 6 (L): CA 60.105 60.105 59.355 0.750 RESID 6 (L): CB 41.355 41.355 41.565 -0.210 RESID 6 (L): H 8.419 8.419 9.052 -0.633 RESID 7 (K): N 118.232 118.232 117.740 0.492 RESID 7 (K): HA 3.885 3.885 3.935 -0.050 RESID 7 (K): CA 60.857 60.857 59.367 1.490 RESID 7 (K): CB 32.853 32.853 31.440 1.413 RESID 7 (K): H 8.820 8.820 8.347 0.473 RESID 8 (L): N 116.679 116.679 120.606 -3.927 RESID 8 (L): HA 4.114 4.114 4.094 0.020 RESID 8 (L): CA 58.218 58.218 57.332 0.886 RESID 8 (L): CB 42.578 42.578 41.816 0.761 RESID 8 (L): H 7.443 7.443 7.654 -0.211 RESID 9 (I): N 119.043 119.043 119.939 -0.896 RESID 9 (I): HA 3.779 3.779 3.576 0.203 RESID 9 (I): CA 63.406 63.406 65.372 -1.966 RESID 9 (I): CB 36.925 36.925 37.447 -0.522 RESID 9 (I): H 8.133 8.133 8.868 -0.735 RESID 10 (R): N 120.200 120.200 120.951 -0.751 RESID 10 (R): HA 3.842 3.842 3.795 0.047 RESID 10 (R): CA 61.277 61.277 60.200 1.077 RESID 10 (R): CB 29.034 29.034 30.075 -1.041 RESID 10 (R): H 9.128 9.128 8.763 0.365 RESID 11 (E): N 116.457 116.457 118.394 -1.937 RESID 11 (E): HA 4.114 4.114 3.954 0.160 RESID 11 (E): CA 59.936 59.936 59.721 0.215 RESID 11 (E): CB 29.464 29.464 29.099 0.366 RESID 11 (E): H 8.555 8.555 8.027 0.528 RESID 12 (K): N 122.500 122.500 119.683 2.817 RESID 12 (K): HA 4.163 4.163 4.074 0.089 RESID 12 (K): CA 59.966 59.966 59.059 0.907 RESID 12 (K): CB 32.548 32.548 32.221 0.327 RESID 12 (K): H 8.169 8.169 7.773 0.396 RESID 13 (K): N 116.690 116.690 118.869 -2.179 RESID 13 (K): HA 4.265 4.265 4.188 0.077 RESID 13 (K): CA 55.620 55.620 56.834 -1.214 RESID 13 (K): CB 32.099 32.099 32.462 -0.363 RESID 13 (K): H 7.748 7.748 7.893 -0.145 RESID 14 (K): N 115.251 115.251 114.699 0.552 RESID 14 (K): HA 3.914 3.914 3.874 0.040 RESID 14 (K): CA 57.467 57.467 57.332 0.135 RESID 14 (K): CB 28.915 28.915 30.368 -1.453 RESID 14 (K): H 7.978 7.978 8.545 -0.567 RESID 15 (I): N 118.640 118.640 119.720 -1.080 RESID 15 (I): HA 4.567 4.567 4.191 0.376 RESID 15 (I): CA 59.621 59.621 59.402 0.219 RESID 15 (I): CB 41.173 41.173 38.982 2.191 RESID 15 (I): H 7.508 7.508 7.548 -0.040 RESID 16 (S): N 124.827 124.827 122.899 1.928 RESID 16 (S): HA 4.559 4.559 4.560 -0.001 RESID 16 (S): CA 57.422 57.422 57.870 -0.447 RESID 16 (S): CB 65.249 65.249 63.980 1.269 RESID 16 (S): H 9.220 9.220 9.056 0.164 RESID 17 (Q): N 120.457 120.457 122.148 -1.691 RESID 17 (Q): HA 3.751 3.751 3.934 -0.183 RESID 17 (Q): CA 61.277 61.277 59.412 1.865 RESID 17 (Q): CB 29.601 29.601 28.175 1.425 RESID 17 (Q): H 9.364 9.364 8.952 0.412 RESID 18 (S): N 112.796 112.796 115.448 -2.652 RESID 18 (S): HA 4.739 4.739 4.041 0.698 RESID 18 (S): CA 63.145 63.145 62.441 0.704 RESID 18 (S): CB 65.724 65.724 62.254 3.470 RESID 18 (S): H 8.680 8.680 8.607 0.073 RESID 19 (E): N 124.363 124.363 121.998 2.365 RESID 19 (E): HA 4.070 4.070 4.078 -0.008 RESID 19 (E): CA 59.310 59.310 58.553 0.757 RESID 19 (E): CB 30.191 30.191 28.886 1.305 RESID 19 (E): H 8.145 8.145 7.735 0.410 RESID 20 (L): N 119.741 119.741 122.142 -2.401 RESID 20 (L): HA 4.100 4.100 3.963 0.137 RESID 20 (L): CA 58.107 58.107 57.741 0.366 RESID 20 (L): CB 41.555 41.555 41.390 0.165 RESID 20 (L): H 8.161 8.161 8.082 0.079 RESID 21 (A): N 119.970 119.970 121.799 -1.829 RESID 21 (A): HA 3.689 3.689 3.948 -0.259 RESID 21 (A): CA 55.820 55.820 55.192 0.628 RESID 21 (A): CB 17.398 17.398 17.956 -0.558 RESID 21 (A): H 8.436 8.436 8.809 -0.373 RESID 22 (A): N 117.873 117.873 121.896 -4.023 RESID 22 (A): HA 4.204 4.204 4.062 0.142 RESID 22 (A): CA 55.061 55.061 54.536 0.525 RESID 22 (A): CB 18.235 18.235 18.469 -0.234 RESID 22 (A): H 7.709 7.709 7.992 -0.283 RESID 23 (L): N 118.771 118.771 118.942 -0.171 RESID 23 (L): HA 3.915 3.915 3.541 0.374 RESID 23 (L): CA 57.650 57.650 57.387 0.263 RESID 23 (L): CB 41.934 41.934 41.486 0.447 RESID 23 (L): H 7.543 7.543 8.435 -0.892 RESID 24 (L): N 114.703 114.703 116.646 -1.943 RESID 24 (L): HA 4.262 4.262 4.470 -0.208 RESID 24 (L): CA 55.851 55.851 54.933 0.918 RESID 24 (L): CB 43.983 43.983 41.653 2.330 RESID 24 (L): H 7.430 7.430 8.376 -0.946 RESID 25 (E): N 115.450 115.450 115.813 -0.363 RESID 25 (E): HA 3.906 3.906 3.926 -0.020 RESID 25 (E): CA 57.786 57.786 57.616 0.170 RESID 25 (E): CB 27.543 27.543 27.777 -0.234 RESID 25 (E): H 7.987 7.987 7.589 0.398 RESID 26 (V): N 110.029 110.029 111.627 -1.598 RESID 26 (V): HA 4.840 4.840 4.588 0.252 RESID 26 (V): CA 58.831 58.831 59.459 -0.628 RESID 26 (V): CB 35.589 35.589 34.981 0.608 RESID 26 (V): H 7.908 7.908 8.185 -0.277 RESID 27 (S): N 114.372 114.372 113.296 1.076 RESID 27 (S): HA 4.761 4.761 4.802 -0.041 RESID 27 (S): CA 56.661 56.661 55.807 0.854 RESID 27 (S): CB 62.712 62.712 65.178 -2.466 RESID 27 (S): H 8.401 8.401 8.325 0.076 RESID 28 (R): N 115.199 115.199 121.752 -6.553 RESID 28 (R): HA 3.730 3.730 3.995 -0.265 RESID 28 (R): CA 60.378 60.378 60.403 -0.025 RESID 28 (R): CB 29.600 29.600 30.232 -0.632 RESID 28 (R): H 8.150 8.150 8.900 -0.750 RESID 29 (Q): N 117.559 117.559 118.031 -0.472 RESID 29 (Q): HA 4.112 4.112 4.082 0.030 RESID 29 (Q): CA 59.635 59.635 59.306 0.329 RESID 29 (Q): CB 28.118 28.118 28.336 -0.218 RESID 29 (Q): H 8.674 8.674 8.585 0.089 RESID 30 (T): N 119.900 119.900 117.065 2.835 RESID 30 (T): HA 4.373 4.373 4.267 0.106 RESID 30 (T): CA 68.235 68.235 66.375 1.860 RESID 30 (T): CB 66.938 66.938 68.443 -1.505 RESID 30 (T): H 7.995 7.995 7.352 0.643 RESID 31 (I): N 119.083 119.083 122.740 -3.657 RESID 31 (I): HA 3.744 3.744 3.730 0.014 RESID 31 (I): CA 62.316 62.316 63.831 -1.515 RESID 31 (I): CB 35.627 35.627 36.438 -0.811 RESID 31 (I): H 7.118 7.118 8.405 -1.287 RESID 32 (N): N 118.406 118.406 119.043 -0.637 RESID 32 (N): HA 4.326 4.326 4.424 -0.098 RESID 32 (N): CA 57.617 57.617 57.392 0.225 RESID 32 (N): CB 39.496 39.496 38.327 1.169 RESID 32 (N): H 8.533 8.533 9.206 -0.673 RESID 33 (G): N 125.014 125.014 108.402 16.612 RESID 33 (G): CA 47.690 47.690 47.067 0.623 RESID 33 (G): H 8.477 8.477 7.875 0.602 RESID 34 (I): N 122.677 122.677 122.919 -0.242 RESID 34 (I): HA 4.257 4.257 3.767 0.490 RESID 34 (I): CA 65.252 65.252 64.382 0.870 RESID 34 (I): CB 38.836 38.836 37.830 1.006 RESID 34 (I): H 8.178 8.178 7.136 1.042 RESID 35 (E): N 120.928 120.928 120.760 0.168 RESID 35 (E): HA 4.163 4.163 3.953 0.210 RESID 35 (E): CA 60.330 60.330 59.972 0.358 RESID 35 (E): CB 29.402 29.402 29.353 0.049 RESID 35 (E): H 8.537 8.537 8.458 0.079 RESID 36 (K): N 116.174 116.174 116.659 -0.485 RESID 36 (K): HA 4.470 4.470 4.158 0.312 RESID 36 (K): CA 56.029 56.029 56.273 -0.244 RESID 36 (K): CB 32.489 32.489 31.814 0.675 RESID 36 (K): H 7.978 7.978 7.932 0.046 RESID 37 (N): N 114.939 114.939 114.852 0.087 RESID 37 (N): HA 4.668 4.668 4.391 0.277 RESID 37 (N): CA 55.052 55.052 54.476 0.576 RESID 37 (N): CB 37.529 37.529 36.531 0.998 RESID 37 (N): H 8.150 8.150 8.216 -0.066 RESID 38 (K): N 115.469 115.469 118.372 -2.903 RESID 38 (K): HA 4.385 4.385 4.103 0.282 RESID 38 (K): CA 56.760 56.760 58.709 -1.949 RESID 38 (K): CB 33.593 33.593 33.541 0.052 RESID 38 (K): H 8.586 8.586 8.414 0.172 RESID 39 (Y): N 117.011 117.011 111.308 5.703 RESID 39 (Y): HA 4.619 4.619 4.712 -0.093 RESID 39 (Y): CA 56.000 56.000 55.616 0.384 RESID 39 (Y): CB 40.453 40.453 39.321 1.132 RESID 39 (Y): H 7.028 7.028 7.085 -0.057 RESID 40 (N): N 123.592 123.592 119.424 4.168 RESID 40 (N): HA 5.181 5.181 4.982 0.199 RESID 40 (N): CA 50.235 50.235 49.799 0.436 RESID 40 (N): CB 39.026 39.026 39.586 -0.560 RESID 40 (N): H 8.618 8.618 8.590 0.028 RESID 41 (P): HA 3.764 3.764 4.599 -0.835 RESID 41 (P): CA 63.048 63.048 62.448 0.600 RESID 41 (P): CB 32.133 32.133 32.391 -0.258 RESID 42 (S): N 125.240 125.240 114.533 10.707 RESID 42 (S): HA 4.530 4.530 4.255 0.275 RESID 42 (S): CA 58.052 58.052 57.674 0.378 RESID 42 (S): CB 64.643 64.643 64.001 0.642 RESID 42 (S): H 7.798 7.798 8.091 -0.293 RESID 43 (L): N 121.149 121.149 123.278 -2.129 RESID 43 (L): HA 3.865 3.865 4.008 -0.143 RESID 43 (L): CA 58.851 58.851 58.419 0.432 RESID 43 (L): CB 41.406 41.406 41.387 0.019 RESID 43 (L): H 9.134 9.134 8.722 0.412 RESID 44 (Q): N 115.817 115.817 117.823 -2.006 RESID 44 (Q): HA 3.692 3.692 4.053 -0.361 RESID 44 (Q): CA 60.645 60.645 59.387 1.258 RESID 44 (Q): CB 28.800 28.800 28.238 0.562 RESID 44 (Q): H 8.743 8.743 8.694 0.049 RESID 45 (L): N 119.397 119.397 120.322 -0.925 RESID 45 (L): HA 3.888 3.888 3.923 -0.035 RESID 45 (L): CA 55.056 55.056 57.754 -2.698 RESID 45 (L): CB 41.177 41.177 41.588 -0.411 RESID 45 (L): H 7.895 7.895 7.535 0.360 RESID 46 (A): N 120.694 120.694 122.305 -1.611 RESID 46 (A): HA 3.992 3.992 3.862 0.130 RESID 46 (A): CA 56.078 56.078 55.249 0.829 RESID 46 (A): CB 19.953 19.953 18.146 1.807 RESID 46 (A): H 8.437 8.437 8.606 -0.169 RESID 47 (L): N 116.298 116.298 119.027 -2.729 RESID 47 (L): HA 4.155 4.155 3.877 0.278 RESID 47 (L): CA 58.051 58.051 58.102 -0.051 RESID 47 (L): CB 42.583 42.583 41.580 1.003 RESID 47 (L): H 8.552 8.552 8.800 -0.248 RESID 48 (K): N 120.836 120.836 120.510 0.326 RESID 48 (K): HA 3.523 3.523 3.782 -0.259 RESID 48 (K): CA 60.462 60.462 60.114 0.348 RESID 48 (K): CB 33.135 33.135 32.461 0.674 RESID 48 (K): H 7.863 7.863 8.402 -0.539 RESID 49 (I): N 120.259 120.259 120.104 0.155 RESID 49 (I): HA 3.564 3.564 3.890 -0.326 RESID 49 (I): CA 67.534 67.534 65.299 2.235 RESID 49 (I): CB 38.203 38.203 37.906 0.297 RESID 49 (I): H 8.621 8.621 8.357 0.264 RESID 50 (A): N 120.672 120.672 123.891 -3.219 RESID 50 (A): HA 4.019 4.019 4.178 -0.159 RESID 50 (A): CA 56.007 56.007 55.180 0.827 RESID 50 (A): CB 18.555 18.555 18.327 0.228 RESID 50 (A): H 8.033 8.033 8.480 -0.447 RESID 51 (Y): N 117.393 117.393 120.432 -3.039 RESID 51 (Y): HA 4.306 4.306 4.022 0.284 RESID 51 (Y): CA 61.927 61.927 62.297 -0.371 RESID 51 (Y): CB 38.773 38.773 38.509 0.264 RESID 51 (Y): H 8.108 8.108 8.815 -0.707 RESID 52 (Y): N 118.419 118.419 118.553 -0.134 RESID 52 (Y): HA 4.290 4.290 4.264 0.026 RESID 52 (Y): CA 63.165 63.165 61.608 1.557 RESID 52 (Y): CB 38.028 38.028 38.655 -0.627 RESID 52 (Y): H 8.891 8.891 8.754 0.137 RESID 53 (L): N 115.657 115.657 116.294 -0.637 RESID 53 (L): HA 4.470 4.470 4.438 0.032 RESID 53 (L): CA 54.620 54.620 54.546 0.074 RESID 53 (L): CB 40.646 40.646 41.791 -1.145 RESID 53 (L): H 8.182 8.182 8.693 -0.511 RESID 54 (N): N 122.127 122.127 117.414 4.713 RESID 54 (N): HA 4.408 4.408 4.322 0.086 RESID 54 (N): CA 54.168 54.168 53.935 0.233 RESID 54 (N): CB 38.167 38.167 37.590 0.577 RESID 54 (N): H 8.048 8.048 7.855 0.193 RESID 55 (T): N 115.087 115.087 116.092 -1.005 RESID 55 (T): HA 4.902 4.902 4.824 0.078 RESID 55 (T): CA 60.449 60.449 59.777 0.672 RESID 55 (T): CB 75.269 75.269 70.594 4.675 RESID 55 (T): H 8.134 8.134 8.104 0.030 RESID 56 (P): HA 4.589 4.589 4.501 0.088 RESID 56 (P): CA 63.145 63.145 62.641 0.504 RESID 56 (P): CB 32.481 32.481 32.421 0.060 RESID 57 (L): N 127.729 127.729 127.106 0.623 RESID 57 (L): HA 3.990 3.990 4.161 -0.171 RESID 57 (L): CA 60.498 60.498 58.771 1.727 RESID 57 (L): CB 42.043 42.043 42.253 -0.210 RESID 57 (L): H 9.788 9.788 8.609 1.179 RESID 58 (E): N 123.764 123.764 119.462 4.302 RESID 58 (E): HA 4.834 4.834 4.390 0.444 RESID 58 (E): CA 59.038 59.038 58.856 0.182 RESID 58 (E): CB 29.608 29.608 28.914 0.694 RESID 58 (E): H 9.188 9.188 8.672 0.516 RESID 59 (D): N 117.867 117.867 118.079 -0.212 RESID 59 (D): HA 4.601 4.601 4.437 0.164 RESID 59 (D): CA 56.173 56.173 56.253 -0.080 RESID 59 (D): CB 40.541 40.541 40.641 -0.100 RESID 59 (D): H 7.910 7.910 8.124 -0.214 RESID 60 (I): N 119.503 119.503 118.045 1.458 RESID 60 (I): HA 3.511 3.511 3.721 -0.210 RESID 60 (I): CA 64.347 64.347 64.139 0.208 RESID 60 (I): CB 39.966 39.966 38.856 1.110 RESID 60 (I): H 8.104 8.104 7.608 0.496 RESID 61 (F): N 116.398 116.398 117.736 -1.338 RESID 61 (F): HA 5.460 5.460 5.437 0.023 RESID 61 (F): CA 56.008 56.008 55.690 0.318 RESID 61 (F): CB 42.831 42.831 40.027 2.804 RESID 61 (F): H 8.463 8.463 8.826 -0.363 RESID 62 (Q): N 117.212 117.212 121.468 -4.256 RESID 62 (Q): HA 5.001 5.001 4.865 0.136 RESID 62 (Q): CA 54.579 54.579 53.614 0.965 RESID 62 (Q): CB 32.378 32.378 30.966 1.412 RESID 62 (Q): H 8.572 8.572 9.130 -0.558 RESID 63 (W): N 125.622 125.622 129.741 -4.119 RESID 63 (W): HA 5.176 5.176 4.858 0.318 RESID 63 (W): CA 57.152 57.152 57.641 -0.489 RESID 63 (W): CB 31.254 31.254 30.289 0.965 RESID 63 (W): H 9.278 9.278 9.034 0.244 RESID 64 (Q): N 126.649 126.649 126.799 -0.150 RESID 64 (Q): HA 4.206 4.206 4.511 -0.305 RESID 64 (Q): CA 51.887 51.887 52.495 -0.608 RESID 64 (Q): CB 31.164 31.164 30.456 0.708 RESID 64 (Q): H 7.841 7.841 8.662 -0.821 RESID 65 (P): HA 4.606 4.606 3.621 0.985 RESID 65 (P): CA 62.102 62.102 62.831 -0.729 RESID 65 (P): CB 32.050 32.050 32.196 -0.146 N HA C CA CB H RESID 3 (I): 0.373 0.157 ----- 0.006 -0.148 0.050 RESID 4 (N): -2.175 0.478 ----- -0.470 2.366 -0.027 RESID 5 (N): -1.675 0.552 ----- -0.955 1.039 0.264 RESID 6 (L): -1.861 -0.053 ----- 0.750 -0.210 -0.633 RESID 7 (K): 0.492 -0.050 ----- 1.490 1.413 0.473 RESID 8 (L): -3.927 0.020 ----- 0.886 0.761 -0.211 RESID 9 (I): -0.896 0.203 ----- -1.966 -0.522 -0.735 RESID 10 (R): -0.751 0.047 ----- 1.077 -1.041 0.365 RESID 11 (E): -1.937 0.160 ----- 0.215 0.366 0.528 RESID 12 (K): 2.817 0.089 ----- 0.907 0.327 0.396 RESID 13 (K): -2.179 0.077 ----- -1.214 -0.363 -0.145 RESID 14 (K): 0.552 0.040 ----- 0.135 -1.453 -0.567 RESID 15 (I): -1.080 0.376 ----- 0.219 2.191 -0.040 RESID 16 (S): 1.928 -0.001 ----- -0.447 1.269 0.164 RESID 17 (Q): -1.691 -0.183 ----- 1.865 1.425 0.412 RESID 18 (S): -2.652 0.698 ----- 0.704 3.470 0.073 RESID 19 (E): 2.365 -0.008 ----- 0.757 1.305 0.410 RESID 20 (L): -2.401 0.137 ----- 0.366 0.165 0.079 RESID 21 (A): -1.829 -0.259 ----- 0.628 -0.558 -0.373 RESID 22 (A): -4.023 0.142 ----- 0.525 -0.234 -0.283 RESID 23 (L): -0.171 0.374 ----- 0.263 0.447 -0.892 RESID 24 (L): -1.943 -0.208 ----- 0.918 2.330 -0.946 RESID 25 (E): -0.363 -0.020 ----- 0.170 -0.234 0.398 RESID 26 (V): -1.598 0.252 ----- -0.628 0.608 -0.277 RESID 27 (S): 1.076 -0.041 ----- 0.854 -2.466 0.076 RESID 28 (R): -6.553 -0.265 ----- -0.025 -0.632 -0.750 RESID 29 (Q): -0.472 0.030 ----- 0.329 -0.218 0.089 RESID 30 (T): 2.835 0.106 ----- 1.860 -1.505 0.643 RESID 31 (I): -3.657 0.014 ----- -1.515 -0.811 -1.287 RESID 32 (N): -0.637 -0.098 ----- 0.225 1.169 -0.673 RESID 33 (G): 16.612 ----- ----- 0.623 ----- 0.602 RESID 34 (I): -0.242 0.490 ----- 0.870 1.006 1.042 RESID 35 (E): 0.168 0.210 ----- 0.358 0.049 0.079 RESID 36 (K): -0.485 0.312 ----- -0.244 0.675 0.046 RESID 37 (N): 0.087 0.277 ----- 0.576 0.998 -0.066 RESID 38 (K): -2.903 0.282 ----- -1.949 0.052 0.172 RESID 39 (Y): 5.703 -0.093 ----- 0.384 1.132 -0.057 RESID 40 (N): 4.168 0.199 ----- 0.436 -0.560 0.028 RESID 41 (P): ----- -0.835 ----- 0.600 -0.258 ----- RESID 42 (S): 10.707 0.275 ----- 0.378 0.642 -0.293 RESID 43 (L): -2.129 -0.143 ----- 0.432 0.019 0.412 RESID 44 (Q): -2.006 -0.361 ----- 1.258 0.562 0.049 RESID 45 (L): -0.925 -0.035 ----- -2.698 -0.411 0.360 RESID 46 (A): -1.611 0.130 ----- 0.829 1.807 -0.169 RESID 47 (L): -2.729 0.278 ----- -0.051 1.003 -0.248 RESID 48 (K): 0.326 -0.259 ----- 0.348 0.674 -0.539 RESID 49 (I): 0.155 -0.326 ----- 2.235 0.297 0.264 RESID 50 (A): -3.219 -0.159 ----- 0.827 0.228 -0.447 RESID 51 (Y): -3.039 0.284 ----- -0.371 0.264 -0.707 RESID 52 (Y): -0.134 0.026 ----- 1.557 -0.627 0.137 RESID 53 (L): -0.637 0.032 ----- 0.074 -1.145 -0.511 RESID 54 (N): 4.713 0.086 ----- 0.233 0.577 0.193 RESID 55 (T): -1.005 0.078 ----- 0.672 4.675 0.030 RESID 56 (P): ----- 0.088 ----- 0.504 0.060 ----- RESID 57 (L): 0.623 -0.171 ----- 1.727 -0.210 1.179 RESID 58 (E): 4.302 0.444 ----- 0.182 0.694 0.516 RESID 59 (D): -0.212 0.164 ----- -0.080 -0.100 -0.214 RESID 60 (I): 1.458 -0.210 ----- 0.208 1.110 0.496 RESID 61 (F): -1.338 0.023 ----- 0.318 2.804 -0.363 RESID 62 (Q): -4.256 0.136 ----- 0.965 1.412 -0.558 RESID 63 (W): -4.119 0.318 ----- -0.489 0.965 0.244 RESID 64 (Q): -0.150 -0.305 ----- -0.608 0.708 -0.821 RESID 65 (P): ----- 0.985 ----- -0.729 -0.146 ----- DATA CS_STAT_INFO N RMS: 3.474 ppm Count: 61 Average Difference: 0.203 +/- 3.497 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 65 Average Difference: -0.081 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 64 Average Difference: -0.274 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 63 Average Difference: -0.459 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 61 Average Difference: 0.023 +/- 0.509 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.243 2.487 RESID 2 (I): HA 4.987 4.987 5.139 -0.152 RESID 2 (I): CA 60.330 60.330 60.133 0.197 RESID 2 (I): CB 39.577 39.577 39.555 0.022 RESID 2 (I): H 8.813 8.813 7.736 1.077 RESID 3 (I): N 129.451 129.451 129.172 0.279 RESID 3 (I): HA 4.314 4.314 4.175 0.139 RESID 3 (I): CA 60.712 60.712 60.644 0.068 RESID 3 (I): CB 38.857 38.857 39.123 -0.266 RESID 3 (I): H 9.355 9.355 9.001 0.354 RESID 4 (N): N 124.242 124.242 126.210 -1.968 RESID 4 (N): HA 5.450 5.450 4.978 0.472 RESID 4 (N): CA 51.740 51.740 51.917 -0.177 RESID 4 (N): CB 41.558 41.558 39.353 2.205 RESID 4 (N): H 8.823 8.823 8.840 -0.017 RESID 5 (N): N 121.916 121.916 123.632 -1.716 RESID 5 (N): HA 5.380 5.380 4.802 0.578 RESID 5 (N): CA 52.021 52.021 52.780 -0.759 RESID 5 (N): CB 40.137 40.137 38.730 1.407 RESID 5 (N): H 9.356 9.356 9.056 0.300 RESID 6 (L): N 120.873 120.873 123.220 -2.347 RESID 6 (L): HA 3.742 3.742 3.812 -0.070 RESID 6 (L): CA 60.105 60.105 59.358 0.747 RESID 6 (L): CB 41.355 41.355 41.608 -0.253 RESID 6 (L): H 8.419 8.419 9.107 -0.688 RESID 7 (K): N 118.232 118.232 118.031 0.201 RESID 7 (K): HA 3.885 3.885 4.148 -0.263 RESID 7 (K): CA 60.857 60.857 58.953 1.903 RESID 7 (K): CB 32.853 32.853 30.957 1.896 RESID 7 (K): H 8.820 8.820 8.445 0.375 RESID 8 (L): N 116.679 116.679 121.071 -4.392 RESID 8 (L): HA 4.114 4.114 4.073 0.041 RESID 8 (L): CA 58.218 58.218 57.370 0.848 RESID 8 (L): CB 42.578 42.578 41.810 0.768 RESID 8 (L): H 7.443 7.443 7.531 -0.088 RESID 9 (I): N 119.043 119.043 119.431 -0.388 RESID 9 (I): HA 3.779 3.779 3.538 0.241 RESID 9 (I): CA 63.406 63.406 65.847 -2.441 RESID 9 (I): CB 36.925 36.925 37.632 -0.707 RESID 9 (I): H 8.133 8.133 8.796 -0.663 RESID 10 (R): N 120.200 120.200 120.848 -0.648 RESID 10 (R): HA 3.842 3.842 3.858 -0.016 RESID 10 (R): CA 61.277 61.277 60.175 1.101 RESID 10 (R): CB 29.034 29.034 29.997 -0.963 RESID 10 (R): H 9.128 9.128 8.885 0.243 RESID 11 (E): N 116.457 116.457 118.627 -2.170 RESID 11 (E): HA 4.114 4.114 4.075 0.039 RESID 11 (E): CA 59.936 59.936 59.267 0.669 RESID 11 (E): CB 29.464 29.464 28.929 0.535 RESID 11 (E): H 8.555 8.555 8.563 -0.008 RESID 12 (K): N 122.500 122.500 120.243 2.257 RESID 12 (K): HA 4.163 4.163 4.035 0.128 RESID 12 (K): CA 59.966 59.966 59.527 0.439 RESID 12 (K): CB 32.548 32.548 32.431 0.117 RESID 12 (K): H 8.169 8.169 8.017 0.152 RESID 13 (K): N 116.690 116.690 118.050 -1.360 RESID 13 (K): HA 4.265 4.265 4.155 0.110 RESID 13 (K): CA 55.620 55.620 56.437 -0.817 RESID 13 (K): CB 32.099 32.099 32.529 -0.430 RESID 13 (K): H 7.748 7.748 8.261 -0.513 RESID 14 (K): N 115.251 115.251 115.980 -0.729 RESID 14 (K): HA 3.914 3.914 3.878 0.036 RESID 14 (K): CA 57.467 57.467 57.032 0.435 RESID 14 (K): CB 28.915 28.915 30.286 -1.371 RESID 14 (K): H 7.978 7.978 8.392 -0.414 RESID 15 (I): N 118.640 118.640 118.806 -0.166 RESID 15 (I): HA 4.567 4.567 4.241 0.326 RESID 15 (I): CA 59.621 59.621 59.348 0.273 RESID 15 (I): CB 41.173 41.173 40.294 0.879 RESID 15 (I): H 7.508 7.508 7.461 0.047 RESID 16 (S): N 124.827 124.827 121.229 3.598 RESID 16 (S): HA 4.559 4.559 4.519 0.040 RESID 16 (S): CA 57.422 57.422 58.364 -0.942 RESID 16 (S): CB 65.249 65.249 64.517 0.732 RESID 16 (S): H 9.220 9.220 9.546 -0.326 RESID 17 (Q): N 120.457 120.457 126.881 -6.424 RESID 17 (Q): HA 3.751 3.751 4.015 -0.264 RESID 17 (Q): CA 61.277 61.277 58.727 2.550 RESID 17 (Q): CB 29.601 29.601 28.634 0.967 RESID 17 (Q): H 9.364 9.364 9.002 0.362 RESID 18 (S): N 112.796 112.796 117.126 -4.330 RESID 18 (S): HA 4.739 4.739 4.026 0.713 RESID 18 (S): CA 63.145 63.145 62.883 0.263 RESID 18 (S): CB 65.724 65.724 62.522 3.202 RESID 18 (S): H 8.680 8.680 8.198 0.482 RESID 19 (E): N 124.363 124.363 121.830 2.533 RESID 19 (E): HA 4.070 4.070 4.095 -0.025 RESID 19 (E): CA 59.310 59.310 58.783 0.527 RESID 19 (E): CB 30.191 30.191 29.066 1.125 RESID 19 (E): H 8.145 8.145 8.322 -0.177 RESID 20 (L): N 119.741 119.741 122.039 -2.298 RESID 20 (L): HA 4.100 4.100 3.973 0.127 RESID 20 (L): CA 58.107 58.107 57.856 0.251 RESID 20 (L): CB 41.555 41.555 41.408 0.147 RESID 20 (L): H 8.161 8.161 8.566 -0.405 RESID 21 (A): N 119.970 119.970 121.596 -1.626 RESID 21 (A): HA 3.689 3.689 3.947 -0.258 RESID 21 (A): CA 55.820 55.820 55.166 0.654 RESID 21 (A): CB 17.398 17.398 17.995 -0.597 RESID 21 (A): H 8.436 8.436 8.829 -0.393 RESID 22 (A): N 117.873 117.873 121.894 -4.021 RESID 22 (A): HA 4.204 4.204 4.012 0.192 RESID 22 (A): CA 55.061 55.061 54.561 0.500 RESID 22 (A): CB 18.235 18.235 18.475 -0.240 RESID 22 (A): H 7.709 7.709 8.025 -0.316 RESID 23 (L): N 118.771 118.771 118.168 0.603 RESID 23 (L): HA 3.915 3.915 3.508 0.407 RESID 23 (L): CA 57.650 57.650 56.652 0.998 RESID 23 (L): CB 41.934 41.934 41.696 0.238 RESID 23 (L): H 7.543 7.543 8.142 -0.599 RESID 24 (L): N 114.703 114.703 115.143 -0.440 RESID 24 (L): HA 4.262 4.262 4.114 0.148 RESID 24 (L): CA 55.851 55.851 56.575 -0.724 RESID 24 (L): CB 43.983 43.983 42.565 1.419 RESID 24 (L): H 7.430 7.430 7.996 -0.566 RESID 25 (E): N 115.450 115.450 114.004 1.446 RESID 25 (E): HA 3.906 3.906 4.008 -0.102 RESID 25 (E): CA 57.786 57.786 57.003 0.783 RESID 25 (E): CB 27.543 27.543 27.398 0.145 RESID 25 (E): H 7.987 7.987 8.414 -0.427 RESID 26 (V): N 110.029 110.029 112.313 -2.284 RESID 26 (V): HA 4.840 4.840 4.582 0.258 RESID 26 (V): CA 58.831 58.831 59.439 -0.608 RESID 26 (V): CB 35.589 35.589 35.560 0.029 RESID 26 (V): H 7.908 7.908 8.111 -0.203 RESID 27 (S): N 114.372 114.372 115.052 -0.680 RESID 27 (S): HA 4.761 4.761 4.657 0.104 RESID 27 (S): CA 56.661 56.661 57.523 -0.862 RESID 27 (S): CB 62.712 62.712 64.956 -2.244 RESID 27 (S): H 8.401 8.401 8.033 0.368 RESID 28 (R): N 115.199 115.199 121.960 -6.761 RESID 28 (R): HA 3.730 3.730 4.024 -0.294 RESID 28 (R): CA 60.378 60.378 60.435 -0.058 RESID 28 (R): CB 29.600 29.600 29.965 -0.365 RESID 28 (R): H 8.150 8.150 9.020 -0.870 RESID 29 (Q): N 117.559 117.559 117.901 -0.342 RESID 29 (Q): HA 4.112 4.112 4.124 -0.012 RESID 29 (Q): CA 59.635 59.635 59.546 0.089 RESID 29 (Q): CB 28.118 28.118 28.236 -0.118 RESID 29 (Q): H 8.674 8.674 8.754 -0.080 RESID 30 (T): N 119.900 119.900 117.851 2.049 RESID 30 (T): HA 4.373 4.373 4.248 0.125 RESID 30 (T): CA 68.235 68.235 67.166 1.069 RESID 30 (T): CB 66.938 66.938 68.762 -1.824 RESID 30 (T): H 7.995 7.995 8.241 -0.246 RESID 31 (I): N 119.083 119.083 122.490 -3.407 RESID 31 (I): HA 3.744 3.744 3.725 0.019 RESID 31 (I): CA 62.316 62.316 63.963 -1.647 RESID 31 (I): CB 35.627 35.627 36.564 -0.937 RESID 31 (I): H 7.118 7.118 8.384 -1.266 RESID 32 (N): N 118.406 118.406 119.299 -0.893 RESID 32 (N): HA 4.326 4.326 4.410 -0.084 RESID 32 (N): CA 57.617 57.617 57.389 0.228 RESID 32 (N): CB 39.496 39.496 38.327 1.169 RESID 32 (N): H 8.533 8.533 9.232 -0.699 RESID 33 (G): N 125.014 125.014 109.183 15.831 RESID 33 (G): CA 47.690 47.690 47.240 0.450 RESID 33 (G): H 8.477 8.477 8.802 -0.325 RESID 34 (I): N 122.677 122.677 123.124 -0.447 RESID 34 (I): HA 4.257 4.257 3.464 0.793 RESID 34 (I): CA 65.252 65.252 64.530 0.722 RESID 34 (I): CB 38.836 38.836 37.961 0.875 RESID 34 (I): H 8.178 8.178 7.601 0.577 RESID 35 (E): N 120.928 120.928 119.944 0.984 RESID 35 (E): HA 4.163 4.163 3.929 0.234 RESID 35 (E): CA 60.330 60.330 59.770 0.560 RESID 35 (E): CB 29.402 29.402 29.541 -0.139 RESID 35 (E): H 8.537 8.537 8.685 -0.148 RESID 36 (K): N 116.174 116.174 117.226 -1.052 RESID 36 (K): HA 4.470 4.470 4.225 0.245 RESID 36 (K): CA 56.029 56.029 55.552 0.477 RESID 36 (K): CB 32.489 32.489 32.008 0.481 RESID 36 (K): H 7.978 7.978 8.673 -0.695 RESID 37 (N): N 114.939 114.939 114.932 0.007 RESID 37 (N): HA 4.668 4.668 4.379 0.289 RESID 37 (N): CA 55.052 55.052 54.527 0.525 RESID 37 (N): CB 37.529 37.529 36.268 1.261 RESID 37 (N): H 8.150 8.150 8.167 -0.017 RESID 38 (K): N 115.469 115.469 117.371 -1.902 RESID 38 (K): HA 4.385 4.385 4.057 0.328 RESID 38 (K): CA 56.760 56.760 58.657 -1.897 RESID 38 (K): CB 33.593 33.593 33.164 0.429 RESID 38 (K): H 8.586 8.586 8.391 0.195 RESID 39 (Y): N 117.011 117.011 113.836 3.175 RESID 39 (Y): HA 4.619 4.619 4.783 -0.164 RESID 39 (Y): CA 56.000 56.000 55.513 0.487 RESID 39 (Y): CB 40.453 40.453 39.257 1.196 RESID 39 (Y): H 7.028 7.028 7.026 0.002 RESID 40 (N): N 123.592 123.592 121.281 2.311 RESID 40 (N): HA 5.181 5.181 4.887 0.294 RESID 40 (N): CA 50.235 50.235 51.129 -0.894 RESID 40 (N): CB 39.026 39.026 39.326 -0.300 RESID 40 (N): H 8.618 8.618 8.523 0.095 RESID 41 (P): HA 3.764 3.764 4.481 -0.717 RESID 41 (P): CA 63.048 63.048 62.474 0.574 RESID 41 (P): CB 32.133 32.133 32.141 -0.008 RESID 42 (S): N 125.240 125.240 115.606 9.634 RESID 42 (S): HA 4.530 4.530 4.329 0.201 RESID 42 (S): CA 58.052 58.052 57.676 0.376 RESID 42 (S): CB 64.643 64.643 63.758 0.885 RESID 42 (S): H 7.798 7.798 8.276 -0.478 RESID 43 (L): N 121.149 121.149 125.990 -4.841 RESID 43 (L): HA 3.865 3.865 4.027 -0.162 RESID 43 (L): CA 58.851 58.851 58.601 0.250 RESID 43 (L): CB 41.406 41.406 41.740 -0.335 RESID 43 (L): H 9.134 9.134 8.691 0.443 RESID 44 (Q): N 115.817 115.817 118.958 -3.141 RESID 44 (Q): HA 3.692 3.692 4.093 -0.401 RESID 44 (Q): CA 60.645 60.645 59.450 1.196 RESID 44 (Q): CB 28.800 28.800 28.287 0.513 RESID 44 (Q): H 8.743 8.743 8.627 0.116 RESID 45 (L): N 119.397 119.397 119.012 0.385 RESID 45 (L): HA 3.888 3.888 3.980 -0.092 RESID 45 (L): CA 55.056 55.056 57.545 -2.489 RESID 45 (L): CB 41.177 41.177 41.474 -0.297 RESID 45 (L): H 7.895 7.895 8.028 -0.133 RESID 46 (A): N 120.694 120.694 122.494 -1.800 RESID 46 (A): HA 3.992 3.992 4.001 -0.009 RESID 46 (A): CA 56.078 56.078 55.288 0.790 RESID 46 (A): CB 19.953 19.953 18.041 1.912 RESID 46 (A): H 8.437 8.437 8.722 -0.285 RESID 47 (L): N 116.298 116.298 118.897 -2.599 RESID 47 (L): HA 4.155 4.155 3.905 0.250 RESID 47 (L): CA 58.051 58.051 58.076 -0.025 RESID 47 (L): CB 42.583 42.583 41.571 1.012 RESID 47 (L): H 8.552 8.552 8.948 -0.396 RESID 48 (K): N 120.836 120.836 119.989 0.847 RESID 48 (K): HA 3.523 3.523 4.040 -0.517 RESID 48 (K): CA 60.462 60.462 60.210 0.252 RESID 48 (K): CB 33.135 33.135 32.434 0.701 RESID 48 (K): H 7.863 7.863 8.485 -0.622 RESID 49 (I): N 120.259 120.259 120.410 -0.151 RESID 49 (I): HA 3.564 3.564 3.829 -0.265 RESID 49 (I): CA 67.534 67.534 65.701 1.833 RESID 49 (I): CB 38.203 38.203 37.936 0.267 RESID 49 (I): H 8.621 8.621 8.399 0.222 RESID 50 (A): N 120.672 120.672 123.527 -2.855 RESID 50 (A): HA 4.019 4.019 4.141 -0.122 RESID 50 (A): CA 56.007 56.007 55.239 0.768 RESID 50 (A): CB 18.555 18.555 18.349 0.206 RESID 50 (A): H 8.033 8.033 8.454 -0.421 RESID 51 (Y): N 117.393 117.393 120.589 -3.196 RESID 51 (Y): HA 4.306 4.306 4.053 0.253 RESID 51 (Y): CA 61.927 61.927 61.864 0.063 RESID 51 (Y): CB 38.773 38.773 38.539 0.233 RESID 51 (Y): H 8.108 8.108 8.876 -0.768 RESID 52 (Y): N 118.419 118.419 116.375 2.044 RESID 52 (Y): HA 4.290 4.290 4.205 0.085 RESID 52 (Y): CA 63.165 63.165 61.533 1.632 RESID 52 (Y): CB 38.028 38.028 38.914 -0.886 RESID 52 (Y): H 8.891 8.891 8.548 0.343 RESID 53 (L): N 115.657 115.657 117.483 -1.826 RESID 53 (L): HA 4.470 4.470 4.330 0.140 RESID 53 (L): CA 54.620 54.620 54.975 -0.355 RESID 53 (L): CB 40.646 40.646 41.954 -1.308 RESID 53 (L): H 8.182 8.182 8.374 -0.192 RESID 54 (N): N 122.127 122.127 116.854 5.273 RESID 54 (N): HA 4.408 4.408 4.370 0.038 RESID 54 (N): CA 54.168 54.168 54.051 0.117 RESID 54 (N): CB 38.167 38.167 37.136 1.031 RESID 54 (N): H 8.048 8.048 7.589 0.459 RESID 55 (T): N 115.087 115.087 115.762 -0.675 RESID 55 (T): HA 4.902 4.902 4.736 0.166 RESID 55 (T): CA 60.449 60.449 60.072 0.377 RESID 55 (T): CB 75.269 75.269 70.314 4.955 RESID 55 (T): H 8.134 8.134 8.193 -0.059 RESID 56 (P): HA 4.589 4.589 4.476 0.113 RESID 56 (P): CA 63.145 63.145 62.553 0.592 RESID 56 (P): CB 32.481 32.481 32.464 0.017 RESID 57 (L): N 127.729 127.729 126.735 0.994 RESID 57 (L): HA 3.990 3.990 4.142 -0.152 RESID 57 (L): CA 60.498 60.498 58.466 2.032 RESID 57 (L): CB 42.043 42.043 41.923 0.120 RESID 57 (L): H 9.788 9.788 8.569 1.219 RESID 58 (E): N 123.764 123.764 119.292 4.472 RESID 58 (E): HA 4.834 4.834 4.290 0.544 RESID 58 (E): CA 59.038 59.038 59.162 -0.124 RESID 58 (E): CB 29.608 29.608 28.874 0.734 RESID 58 (E): H 9.188 9.188 8.670 0.518 RESID 59 (D): N 117.867 117.867 116.493 1.374 RESID 59 (D): HA 4.601 4.601 4.423 0.178 RESID 59 (D): CA 56.173 56.173 56.298 -0.125 RESID 59 (D): CB 40.541 40.541 40.732 -0.191 RESID 59 (D): H 7.910 7.910 7.895 0.015 RESID 60 (I): N 119.503 119.503 116.734 2.769 RESID 60 (I): HA 3.511 3.511 3.662 -0.151 RESID 60 (I): CA 64.347 64.347 63.662 0.685 RESID 60 (I): CB 39.966 39.966 38.615 1.351 RESID 60 (I): H 8.104 8.104 7.274 0.830 RESID 61 (F): N 116.398 116.398 116.955 -0.557 RESID 61 (F): HA 5.460 5.460 5.585 -0.125 RESID 61 (F): CA 56.008 56.008 55.776 0.232 RESID 61 (F): CB 42.831 42.831 41.570 1.261 RESID 61 (F): H 8.463 8.463 8.741 -0.278 RESID 62 (Q): N 117.212 117.212 120.539 -3.327 RESID 62 (Q): HA 5.001 5.001 4.795 0.206 RESID 62 (Q): CA 54.579 54.579 53.968 0.611 RESID 62 (Q): CB 32.378 32.378 31.924 0.454 RESID 62 (Q): H 8.572 8.572 8.946 -0.374 RESID 63 (W): N 125.622 125.622 128.472 -2.850 RESID 63 (W): HA 5.176 5.176 4.897 0.279 RESID 63 (W): CA 57.152 57.152 57.463 -0.311 RESID 63 (W): CB 31.254 31.254 30.149 1.105 RESID 63 (W): H 9.278 9.278 8.870 0.408 RESID 64 (Q): N 126.649 126.649 127.715 -1.066 RESID 64 (Q): HA 4.206 4.206 4.490 -0.284 RESID 64 (Q): CA 51.887 51.887 52.601 -0.714 RESID 64 (Q): CB 31.164 31.164 29.508 1.656 RESID 64 (Q): H 7.841 7.841 8.694 -0.853 RESID 65 (P): HA 4.606 4.606 3.427 1.179 RESID 65 (P): CA 62.102 62.102 62.967 -0.865 RESID 65 (P): CB 32.050 32.050 32.158 -0.108 N HA C CA CB H RESID 3 (I): 0.279 0.139 ----- 0.068 -0.266 0.354 RESID 4 (N): -1.968 0.472 ----- -0.177 2.205 -0.017 RESID 5 (N): -1.716 0.578 ----- -0.759 1.407 0.300 RESID 6 (L): -2.347 -0.070 ----- 0.747 -0.253 -0.688 RESID 7 (K): 0.201 -0.263 ----- 1.903 1.896 0.375 RESID 8 (L): -4.392 0.041 ----- 0.848 0.768 -0.088 RESID 9 (I): -0.388 0.241 ----- -2.441 -0.707 -0.663 RESID 10 (R): -0.648 -0.016 ----- 1.101 -0.963 0.243 RESID 11 (E): -2.170 0.039 ----- 0.669 0.535 -0.008 RESID 12 (K): 2.257 0.128 ----- 0.439 0.117 0.152 RESID 13 (K): -1.360 0.110 ----- -0.817 -0.430 -0.513 RESID 14 (K): -0.729 0.036 ----- 0.435 -1.371 -0.414 RESID 15 (I): -0.166 0.326 ----- 0.273 0.879 0.047 RESID 16 (S): 3.598 0.040 ----- -0.942 0.732 -0.326 RESID 17 (Q): -6.424 -0.264 ----- 2.550 0.967 0.362 RESID 18 (S): -4.330 0.713 ----- 0.263 3.202 0.482 RESID 19 (E): 2.533 -0.025 ----- 0.527 1.125 -0.177 RESID 20 (L): -2.298 0.127 ----- 0.251 0.147 -0.405 RESID 21 (A): -1.626 -0.258 ----- 0.654 -0.597 -0.393 RESID 22 (A): -4.021 0.192 ----- 0.500 -0.240 -0.316 RESID 23 (L): 0.603 0.407 ----- 0.998 0.238 -0.599 RESID 24 (L): -0.440 0.148 ----- -0.724 1.419 -0.566 RESID 25 (E): 1.446 -0.102 ----- 0.783 0.145 -0.427 RESID 26 (V): -2.284 0.258 ----- -0.608 0.029 -0.203 RESID 27 (S): -0.680 0.104 ----- -0.862 -2.244 0.368 RESID 28 (R): -6.761 -0.294 ----- -0.058 -0.365 -0.870 RESID 29 (Q): -0.342 -0.012 ----- 0.089 -0.118 -0.080 RESID 30 (T): 2.049 0.125 ----- 1.069 -1.824 -0.246 RESID 31 (I): -3.407 0.019 ----- -1.647 -0.937 -1.266 RESID 32 (N): -0.893 -0.084 ----- 0.228 1.169 -0.699 RESID 33 (G): 15.831 ----- ----- 0.450 ----- -0.325 RESID 34 (I): -0.447 0.793 ----- 0.722 0.875 0.577 RESID 35 (E): 0.984 0.234 ----- 0.560 -0.139 -0.148 RESID 36 (K): -1.052 0.245 ----- 0.477 0.481 -0.695 RESID 37 (N): 0.007 0.289 ----- 0.525 1.261 -0.017 RESID 38 (K): -1.902 0.328 ----- -1.897 0.429 0.195 RESID 39 (Y): 3.175 -0.164 ----- 0.487 1.196 0.002 RESID 40 (N): 2.311 0.294 ----- -0.894 -0.300 0.095 RESID 41 (P): ----- -0.717 ----- 0.574 -0.008 ----- RESID 42 (S): 9.634 0.201 ----- 0.376 0.885 -0.478 RESID 43 (L): -4.841 -0.162 ----- 0.250 -0.335 0.443 RESID 44 (Q): -3.141 -0.401 ----- 1.196 0.513 0.116 RESID 45 (L): 0.385 -0.092 ----- -2.489 -0.297 -0.133 RESID 46 (A): -1.800 -0.009 ----- 0.790 1.912 -0.285 RESID 47 (L): -2.599 0.250 ----- -0.025 1.012 -0.396 RESID 48 (K): 0.847 -0.517 ----- 0.252 0.701 -0.622 RESID 49 (I): -0.151 -0.265 ----- 1.833 0.267 0.222 RESID 50 (A): -2.855 -0.122 ----- 0.768 0.206 -0.421 RESID 51 (Y): -3.196 0.253 ----- 0.063 0.233 -0.768 RESID 52 (Y): 2.044 0.085 ----- 1.632 -0.886 0.343 RESID 53 (L): -1.826 0.140 ----- -0.355 -1.308 -0.192 RESID 54 (N): 5.273 0.038 ----- 0.117 1.031 0.459 RESID 55 (T): -0.675 0.166 ----- 0.377 4.955 -0.059 RESID 56 (P): ----- 0.113 ----- 0.592 0.017 ----- RESID 57 (L): 0.994 -0.152 ----- 2.032 0.120 1.219 RESID 58 (E): 4.472 0.544 ----- -0.124 0.734 0.518 RESID 59 (D): 1.374 0.178 ----- -0.125 -0.191 0.015 RESID 60 (I): 2.769 -0.151 ----- 0.685 1.351 0.830 RESID 61 (F): -0.557 -0.125 ----- 0.232 1.261 -0.278 RESID 62 (Q): -3.327 0.206 ----- 0.611 0.454 -0.374 RESID 63 (W): -2.850 0.279 ----- -0.311 1.105 0.408 RESID 64 (Q): -1.066 -0.284 ----- -0.714 1.656 -0.853 RESID 65 (P): ----- 1.179 ----- -0.865 -0.108 ----- DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 61 Average Difference: 0.264 +/- 3.500 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 65 Average Difference: -0.084 +/- 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: 0.957 ppm Count: 64 Average Difference: -0.209 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 63 Average Difference: -0.409 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 61 Average Difference: 0.095 +/- 0.485 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.276 2.454 RESID 2 (I): HA 4.987 4.987 4.710 0.277 RESID 2 (I): CA 60.330 60.330 60.179 0.151 RESID 2 (I): CB 39.577 39.577 39.006 0.571 RESID 2 (I): H 8.813 8.813 7.605 1.208 RESID 3 (I): N 129.451 129.451 129.214 0.237 RESID 3 (I): HA 4.314 4.314 4.108 0.206 RESID 3 (I): CA 60.712 60.712 60.354 0.358 RESID 3 (I): CB 38.857 38.857 39.001 -0.144 RESID 3 (I): H 9.355 9.355 9.350 0.005 RESID 4 (N): N 124.242 124.242 126.458 -2.216 RESID 4 (N): HA 5.450 5.450 5.168 0.282 RESID 4 (N): CA 51.740 51.740 52.237 -0.497 RESID 4 (N): CB 41.558 41.558 39.164 2.394 RESID 4 (N): H 8.823 8.823 8.850 -0.027 RESID 5 (N): N 121.916 121.916 123.862 -1.946 RESID 5 (N): HA 5.380 5.380 4.817 0.563 RESID 5 (N): CA 52.021 52.021 52.984 -0.963 RESID 5 (N): CB 40.137 40.137 38.770 1.367 RESID 5 (N): H 9.356 9.356 9.149 0.207 RESID 6 (L): N 120.873 120.873 123.613 -2.740 RESID 6 (L): HA 3.742 3.742 3.811 -0.069 RESID 6 (L): CA 60.105 60.105 59.323 0.782 RESID 6 (L): CB 41.355 41.355 41.596 -0.241 RESID 6 (L): H 8.419 8.419 9.223 -0.804 RESID 7 (K): N 118.232 118.232 117.958 0.274 RESID 7 (K): HA 3.885 3.885 4.176 -0.291 RESID 7 (K): CA 60.857 60.857 58.983 1.874 RESID 7 (K): CB 32.853 32.853 30.882 1.971 RESID 7 (K): H 8.820 8.820 8.166 0.654 RESID 8 (L): N 116.679 116.679 121.000 -4.321 RESID 8 (L): HA 4.114 4.114 4.078 0.036 RESID 8 (L): CA 58.218 58.218 57.388 0.830 RESID 8 (L): CB 42.578 42.578 41.879 0.699 RESID 8 (L): H 7.443 7.443 7.527 -0.084 RESID 9 (I): N 119.043 119.043 119.451 -0.408 RESID 9 (I): HA 3.779 3.779 3.533 0.246 RESID 9 (I): CA 63.406 63.406 65.908 -2.502 RESID 9 (I): CB 36.925 36.925 37.711 -0.785 RESID 9 (I): H 8.133 8.133 8.876 -0.743 RESID 10 (R): N 120.200 120.200 120.752 -0.552 RESID 10 (R): HA 3.842 3.842 3.820 0.022 RESID 10 (R): CA 61.277 61.277 60.187 1.091 RESID 10 (R): CB 29.034 29.034 30.071 -1.037 RESID 10 (R): H 9.128 9.128 8.963 0.165 RESID 11 (E): N 116.457 116.457 118.314 -1.857 RESID 11 (E): HA 4.114 4.114 4.063 0.051 RESID 11 (E): CA 59.936 59.936 58.899 1.037 RESID 11 (E): CB 29.464 29.464 29.139 0.325 RESID 11 (E): H 8.555 8.555 8.153 0.402 RESID 12 (K): N 122.500 122.500 118.713 3.787 RESID 12 (K): HA 4.163 4.163 4.024 0.139 RESID 12 (K): CA 59.966 59.966 58.651 1.315 RESID 12 (K): CB 32.548 32.548 32.584 -0.036 RESID 12 (K): H 8.169 8.169 7.795 0.374 RESID 13 (K): N 116.690 116.690 115.860 0.830 RESID 13 (K): HA 4.265 4.265 4.154 0.111 RESID 13 (K): CA 55.620 55.620 56.582 -0.962 RESID 13 (K): CB 32.099 32.099 32.638 -0.539 RESID 13 (K): H 7.748 7.748 8.165 -0.417 RESID 14 (K): N 115.251 115.251 114.007 1.244 RESID 14 (K): HA 3.914 3.914 3.875 0.039 RESID 14 (K): CA 57.467 57.467 57.006 0.461 RESID 14 (K): CB 28.915 28.915 29.918 -1.003 RESID 14 (K): H 7.978 7.978 8.302 -0.324 RESID 15 (I): N 118.640 118.640 120.637 -1.997 RESID 15 (I): HA 4.567 4.567 4.262 0.305 RESID 15 (I): CA 59.621 59.621 59.437 0.184 RESID 15 (I): CB 41.173 41.173 39.733 1.440 RESID 15 (I): H 7.508 7.508 7.442 0.066 RESID 16 (S): N 124.827 124.827 124.025 0.802 RESID 16 (S): HA 4.559 4.559 4.505 0.054 RESID 16 (S): CA 57.422 57.422 58.958 -1.536 RESID 16 (S): CB 65.249 65.249 63.537 1.712 RESID 16 (S): H 9.220 9.220 9.713 -0.493 RESID 17 (Q): N 120.457 120.457 124.618 -4.161 RESID 17 (Q): HA 3.751 3.751 3.940 -0.189 RESID 17 (Q): CA 61.277 61.277 59.434 1.843 RESID 17 (Q): CB 29.601 29.601 28.400 1.201 RESID 17 (Q): H 9.364 9.364 8.996 0.368 RESID 18 (S): N 112.796 112.796 116.052 -3.256 RESID 18 (S): HA 4.739 4.739 4.057 0.682 RESID 18 (S): CA 63.145 63.145 61.546 1.599 RESID 18 (S): CB 65.724 65.724 62.443 3.281 RESID 18 (S): H 8.680 8.680 8.682 -0.002 RESID 19 (E): N 124.363 124.363 121.967 2.396 RESID 19 (E): HA 4.070 4.070 4.125 -0.055 RESID 19 (E): CA 59.310 59.310 58.683 0.627 RESID 19 (E): CB 30.191 30.191 29.079 1.112 RESID 19 (E): H 8.145 8.145 8.182 -0.037 RESID 20 (L): N 119.741 119.741 122.053 -2.312 RESID 20 (L): HA 4.100 4.100 3.930 0.170 RESID 20 (L): CA 58.107 58.107 57.749 0.358 RESID 20 (L): CB 41.555 41.555 41.482 0.073 RESID 20 (L): H 8.161 8.161 8.322 -0.161 RESID 21 (A): N 119.970 119.970 121.558 -1.588 RESID 21 (A): HA 3.689 3.689 3.940 -0.251 RESID 21 (A): CA 55.820 55.820 55.226 0.594 RESID 21 (A): CB 17.398 17.398 17.954 -0.556 RESID 21 (A): H 8.436 8.436 8.907 -0.471 RESID 22 (A): N 117.873 117.873 121.814 -3.941 RESID 22 (A): HA 4.204 4.204 4.004 0.200 RESID 22 (A): CA 55.061 55.061 54.713 0.348 RESID 22 (A): CB 18.235 18.235 18.457 -0.223 RESID 22 (A): H 7.709 7.709 7.736 -0.027 RESID 23 (L): N 118.771 118.771 118.483 0.288 RESID 23 (L): HA 3.915 3.915 3.549 0.366 RESID 23 (L): CA 57.650 57.650 57.357 0.293 RESID 23 (L): CB 41.934 41.934 41.158 0.776 RESID 23 (L): H 7.543 7.543 8.163 -0.620 RESID 24 (L): N 114.703 114.703 114.463 0.240 RESID 24 (L): HA 4.262 4.262 4.404 -0.142 RESID 24 (L): CA 55.851 55.851 54.695 1.156 RESID 24 (L): CB 43.983 43.983 41.483 2.500 RESID 24 (L): H 7.430 7.430 8.210 -0.780 RESID 25 (E): N 115.450 115.450 115.506 -0.056 RESID 25 (E): HA 3.906 3.906 4.008 -0.102 RESID 25 (E): CA 57.786 57.786 57.377 0.409 RESID 25 (E): CB 27.543 27.543 27.535 0.008 RESID 25 (E): H 7.987 7.987 7.720 0.267 RESID 26 (V): N 110.029 110.029 112.066 -2.037 RESID 26 (V): HA 4.840 4.840 4.614 0.226 RESID 26 (V): CA 58.831 58.831 59.363 -0.532 RESID 26 (V): CB 35.589 35.589 35.333 0.256 RESID 26 (V): H 7.908 7.908 8.151 -0.243 RESID 27 (S): N 114.372 114.372 115.034 -0.662 RESID 27 (S): HA 4.761 4.761 4.668 0.093 RESID 27 (S): CA 56.661 56.661 57.437 -0.776 RESID 27 (S): CB 62.712 62.712 64.747 -2.035 RESID 27 (S): H 8.401 8.401 8.017 0.384 RESID 28 (R): N 115.199 115.199 121.899 -6.700 RESID 28 (R): HA 3.730 3.730 3.998 -0.268 RESID 28 (R): CA 60.378 60.378 60.587 -0.209 RESID 28 (R): CB 29.600 29.600 29.898 -0.298 RESID 28 (R): H 8.150 8.150 9.027 -0.877 RESID 29 (Q): N 117.559 117.559 117.783 -0.224 RESID 29 (Q): HA 4.112 4.112 4.099 0.013 RESID 29 (Q): CA 59.635 59.635 59.484 0.151 RESID 29 (Q): CB 28.118 28.118 28.181 -0.063 RESID 29 (Q): H 8.674 8.674 8.843 -0.169 RESID 30 (T): N 119.900 119.900 117.638 2.262 RESID 30 (T): HA 4.373 4.373 4.272 0.101 RESID 30 (T): CA 68.235 68.235 66.385 1.851 RESID 30 (T): CB 66.938 66.938 68.622 -1.684 RESID 30 (T): H 7.995 7.995 7.867 0.128 RESID 31 (I): N 119.083 119.083 123.316 -4.233 RESID 31 (I): HA 3.744 3.744 3.770 -0.026 RESID 31 (I): CA 62.316 62.316 64.044 -1.728 RESID 31 (I): CB 35.627 35.627 36.503 -0.876 RESID 31 (I): H 7.118 7.118 8.447 -1.329 RESID 32 (N): N 118.406 118.406 119.416 -1.010 RESID 32 (N): HA 4.326 4.326 4.467 -0.141 RESID 32 (N): CA 57.617 57.617 57.386 0.231 RESID 32 (N): CB 39.496 39.496 38.301 1.194 RESID 32 (N): H 8.533 8.533 9.255 -0.722 RESID 33 (G): N 125.014 125.014 109.349 15.665 RESID 33 (G): CA 47.690 47.690 47.309 0.381 RESID 33 (G): H 8.477 8.477 8.940 -0.463 RESID 34 (I): N 122.677 122.677 123.218 -0.541 RESID 34 (I): HA 4.257 4.257 3.694 0.563 RESID 34 (I): CA 65.252 65.252 64.427 0.825 RESID 34 (I): CB 38.836 38.836 37.929 0.907 RESID 34 (I): H 8.178 8.178 7.852 0.326 RESID 35 (E): N 120.928 120.928 119.925 1.003 RESID 35 (E): HA 4.163 4.163 3.952 0.211 RESID 35 (E): CA 60.330 60.330 59.584 0.746 RESID 35 (E): CB 29.402 29.402 29.624 -0.222 RESID 35 (E): H 8.537 8.537 8.706 -0.169 RESID 36 (K): N 116.174 116.174 116.669 -0.495 RESID 36 (K): HA 4.470 4.470 4.249 0.221 RESID 36 (K): CA 56.029 56.029 54.490 1.539 RESID 36 (K): CB 32.489 32.489 31.396 1.093 RESID 36 (K): H 7.978 7.978 8.818 -0.840 RESID 37 (N): N 114.939 114.939 114.707 0.232 RESID 37 (N): HA 4.668 4.668 4.401 0.267 RESID 37 (N): CA 55.052 55.052 54.438 0.613 RESID 37 (N): CB 37.529 37.529 36.253 1.276 RESID 37 (N): H 8.150 8.150 8.138 0.012 RESID 38 (K): N 115.469 115.469 117.634 -2.165 RESID 38 (K): HA 4.385 4.385 4.068 0.317 RESID 38 (K): CA 56.760 56.760 58.835 -2.075 RESID 38 (K): CB 33.593 33.593 33.219 0.374 RESID 38 (K): H 8.586 8.586 8.458 0.128 RESID 39 (Y): N 117.011 117.011 113.097 3.914 RESID 39 (Y): HA 4.619 4.619 4.733 -0.114 RESID 39 (Y): CA 56.000 56.000 55.545 0.455 RESID 39 (Y): CB 40.453 40.453 39.178 1.274 RESID 39 (Y): H 7.028 7.028 7.129 -0.101 RESID 40 (N): N 123.592 123.592 119.586 4.006 RESID 40 (N): HA 5.181 5.181 4.886 0.295 RESID 40 (N): CA 50.235 50.235 50.496 -0.261 RESID 40 (N): CB 39.026 39.026 39.050 -0.024 RESID 40 (N): H 8.618 8.618 8.509 0.109 RESID 41 (P): HA 3.764 3.764 4.476 -0.712 RESID 41 (P): CA 63.048 63.048 62.743 0.305 RESID 41 (P): CB 32.133 32.133 32.130 0.003 RESID 42 (S): N 125.240 125.240 116.036 9.204 RESID 42 (S): HA 4.530 4.530 4.259 0.271 RESID 42 (S): CA 58.052 58.052 58.581 -0.529 RESID 42 (S): CB 64.643 64.643 63.846 0.797 RESID 42 (S): H 7.798 7.798 8.198 -0.400 RESID 43 (L): N 121.149 121.149 124.810 -3.661 RESID 43 (L): HA 3.865 3.865 4.045 -0.180 RESID 43 (L): CA 58.851 58.851 58.587 0.264 RESID 43 (L): CB 41.406 41.406 41.606 -0.201 RESID 43 (L): H 9.134 9.134 8.726 0.408 RESID 44 (Q): N 115.817 115.817 118.921 -3.104 RESID 44 (Q): HA 3.692 3.692 4.100 -0.408 RESID 44 (Q): CA 60.645 60.645 59.318 1.327 RESID 44 (Q): CB 28.800 28.800 28.361 0.439 RESID 44 (Q): H 8.743 8.743 8.620 0.123 RESID 45 (L): N 119.397 119.397 118.996 0.401 RESID 45 (L): HA 3.888 3.888 4.069 -0.181 RESID 45 (L): CA 55.056 55.056 57.971 -2.915 RESID 45 (L): CB 41.177 41.177 40.756 0.421 RESID 45 (L): H 7.895 7.895 8.027 -0.132 RESID 46 (A): N 120.694 120.694 122.472 -1.778 RESID 46 (A): HA 3.992 3.992 4.147 -0.155 RESID 46 (A): CA 56.078 56.078 55.387 0.691 RESID 46 (A): CB 19.953 19.953 18.238 1.715 RESID 46 (A): H 8.437 8.437 8.772 -0.335 RESID 47 (L): N 116.298 116.298 118.881 -2.583 RESID 47 (L): HA 4.155 4.155 3.903 0.252 RESID 47 (L): CA 58.051 58.051 58.063 -0.012 RESID 47 (L): CB 42.583 42.583 41.572 1.011 RESID 47 (L): H 8.552 8.552 8.777 -0.225 RESID 48 (K): N 120.836 120.836 120.465 0.371 RESID 48 (K): HA 3.523 3.523 3.917 -0.394 RESID 48 (K): CA 60.462 60.462 60.122 0.340 RESID 48 (K): CB 33.135 33.135 32.466 0.669 RESID 48 (K): H 7.863 7.863 8.232 -0.369 RESID 49 (I): N 120.259 120.259 120.100 0.159 RESID 49 (I): HA 3.564 3.564 3.873 -0.309 RESID 49 (I): CA 67.534 67.534 65.316 2.218 RESID 49 (I): CB 38.203 38.203 37.845 0.358 RESID 49 (I): H 8.621 8.621 8.148 0.473 RESID 50 (A): N 120.672 120.672 123.675 -3.003 RESID 50 (A): HA 4.019 4.019 4.189 -0.170 RESID 50 (A): CA 56.007 56.007 55.075 0.932 RESID 50 (A): CB 18.555 18.555 18.374 0.181 RESID 50 (A): H 8.033 8.033 8.166 -0.133 RESID 51 (Y): N 117.393 117.393 120.398 -3.005 RESID 51 (Y): HA 4.306 4.306 4.026 0.280 RESID 51 (Y): CA 61.927 61.927 62.202 -0.275 RESID 51 (Y): CB 38.773 38.773 38.522 0.251 RESID 51 (Y): H 8.108 8.108 8.639 -0.531 RESID 52 (Y): N 118.419 118.419 118.226 0.193 RESID 52 (Y): HA 4.290 4.290 4.238 0.052 RESID 52 (Y): CA 63.165 63.165 61.807 1.357 RESID 52 (Y): CB 38.028 38.028 38.819 -0.791 RESID 52 (Y): H 8.891 8.891 8.802 0.089 RESID 53 (L): N 115.657 115.657 116.594 -0.937 RESID 53 (L): HA 4.470 4.470 4.391 0.079 RESID 53 (L): CA 54.620 54.620 54.920 -0.300 RESID 53 (L): CB 40.646 40.646 41.846 -1.200 RESID 53 (L): H 8.182 8.182 8.585 -0.403 RESID 54 (N): N 122.127 122.127 114.130 7.997 RESID 54 (N): HA 4.408 4.408 4.295 0.113 RESID 54 (N): CA 54.168 54.168 54.105 0.063 RESID 54 (N): CB 38.167 38.167 37.121 1.046 RESID 54 (N): H 8.048 8.048 7.997 0.051 RESID 55 (T): N 115.087 115.087 115.590 -0.503 RESID 55 (T): HA 4.902 4.902 4.777 0.125 RESID 55 (T): CA 60.449 60.449 60.084 0.365 RESID 55 (T): CB 75.269 75.269 69.916 5.353 RESID 55 (T): H 8.134 8.134 7.961 0.173 RESID 56 (P): HA 4.589 4.589 4.473 0.116 RESID 56 (P): CA 63.145 63.145 62.819 0.326 RESID 56 (P): CB 32.481 32.481 32.342 0.139 RESID 57 (L): N 127.729 127.729 127.048 0.681 RESID 57 (L): HA 3.990 3.990 4.081 -0.091 RESID 57 (L): CA 60.498 60.498 58.828 1.671 RESID 57 (L): CB 42.043 42.043 42.193 -0.150 RESID 57 (L): H 9.788 9.788 8.574 1.214 RESID 58 (E): N 123.764 123.764 119.467 4.297 RESID 58 (E): HA 4.834 4.834 4.342 0.492 RESID 58 (E): CA 59.038 59.038 58.881 0.157 RESID 58 (E): CB 29.608 29.608 28.902 0.706 RESID 58 (E): H 9.188 9.188 8.639 0.548 RESID 59 (D): N 117.867 117.867 117.795 0.072 RESID 59 (D): HA 4.601 4.601 4.411 0.190 RESID 59 (D): CA 56.173 56.173 56.157 0.016 RESID 59 (D): CB 40.541 40.541 40.573 -0.032 RESID 59 (D): H 7.910 7.910 8.242 -0.332 RESID 60 (I): N 119.503 119.503 117.382 2.121 RESID 60 (I): HA 3.511 3.511 3.620 -0.109 RESID 60 (I): CA 64.347 64.347 63.684 0.663 RESID 60 (I): CB 39.966 39.966 38.391 1.575 RESID 60 (I): H 8.104 8.104 7.035 1.069 RESID 61 (F): N 116.398 116.398 117.731 -1.333 RESID 61 (F): HA 5.460 5.460 5.613 -0.153 RESID 61 (F): CA 56.008 56.008 55.260 0.749 RESID 61 (F): CB 42.831 42.831 40.090 2.741 RESID 61 (F): H 8.463 8.463 8.659 -0.196 RESID 62 (Q): N 117.212 117.212 121.241 -4.029 RESID 62 (Q): HA 5.001 5.001 4.855 0.146 RESID 62 (Q): CA 54.579 54.579 53.566 1.013 RESID 62 (Q): CB 32.378 32.378 31.335 1.043 RESID 62 (Q): H 8.572 8.572 9.070 -0.499 RESID 63 (W): N 125.622 125.622 129.548 -3.926 RESID 63 (W): HA 5.176 5.176 4.960 0.216 RESID 63 (W): CA 57.152 57.152 57.699 -0.547 RESID 63 (W): CB 31.254 31.254 29.855 1.399 RESID 63 (W): H 9.278 9.278 9.008 0.270 RESID 64 (Q): N 126.649 126.649 127.206 -0.557 RESID 64 (Q): HA 4.206 4.206 4.545 -0.339 RESID 64 (Q): CA 51.887 51.887 52.816 -0.929 RESID 64 (Q): CB 31.164 31.164 29.596 1.568 RESID 64 (Q): H 7.841 7.841 8.945 -1.104 RESID 65 (P): HA 4.606 4.606 3.845 0.761 RESID 65 (P): CA 62.102 62.102 64.231 -2.129 RESID 65 (P): CB 32.050 32.050 31.677 0.373 N HA C CA CB H RESID 3 (I): 0.237 0.206 ----- 0.358 -0.144 0.005 RESID 4 (N): -2.216 0.282 ----- -0.497 2.394 -0.027 RESID 5 (N): -1.946 0.563 ----- -0.963 1.367 0.207 RESID 6 (L): -2.740 -0.069 ----- 0.782 -0.241 -0.804 RESID 7 (K): 0.274 -0.291 ----- 1.874 1.971 0.654 RESID 8 (L): -4.321 0.036 ----- 0.830 0.699 -0.084 RESID 9 (I): -0.408 0.246 ----- -2.502 -0.785 -0.743 RESID 10 (R): -0.552 0.022 ----- 1.091 -1.037 0.165 RESID 11 (E): -1.857 0.051 ----- 1.037 0.325 0.402 RESID 12 (K): 3.787 0.139 ----- 1.315 -0.036 0.374 RESID 13 (K): 0.830 0.111 ----- -0.962 -0.539 -0.417 RESID 14 (K): 1.244 0.039 ----- 0.461 -1.003 -0.324 RESID 15 (I): -1.997 0.305 ----- 0.184 1.440 0.066 RESID 16 (S): 0.802 0.054 ----- -1.536 1.712 -0.493 RESID 17 (Q): -4.161 -0.189 ----- 1.843 1.201 0.368 RESID 18 (S): -3.256 0.682 ----- 1.599 3.281 -0.002 RESID 19 (E): 2.396 -0.055 ----- 0.627 1.112 -0.037 RESID 20 (L): -2.312 0.170 ----- 0.358 0.073 -0.161 RESID 21 (A): -1.588 -0.251 ----- 0.594 -0.556 -0.471 RESID 22 (A): -3.941 0.200 ----- 0.348 -0.223 -0.027 RESID 23 (L): 0.288 0.366 ----- 0.293 0.776 -0.620 RESID 24 (L): 0.240 -0.142 ----- 1.156 2.500 -0.780 RESID 25 (E): -0.056 -0.102 ----- 0.409 0.008 0.267 RESID 26 (V): -2.037 0.226 ----- -0.532 0.256 -0.243 RESID 27 (S): -0.662 0.093 ----- -0.776 -2.035 0.384 RESID 28 (R): -6.700 -0.268 ----- -0.209 -0.298 -0.877 RESID 29 (Q): -0.224 0.013 ----- 0.151 -0.063 -0.169 RESID 30 (T): 2.262 0.101 ----- 1.851 -1.684 0.128 RESID 31 (I): -4.233 -0.026 ----- -1.728 -0.876 -1.329 RESID 32 (N): -1.010 -0.141 ----- 0.231 1.194 -0.722 RESID 33 (G): 15.665 ----- ----- 0.381 ----- -0.463 RESID 34 (I): -0.541 0.563 ----- 0.825 0.907 0.326 RESID 35 (E): 1.003 0.211 ----- 0.746 -0.222 -0.169 RESID 36 (K): -0.495 0.221 ----- 1.539 1.093 -0.840 RESID 37 (N): 0.232 0.267 ----- 0.613 1.276 0.012 RESID 38 (K): -2.165 0.317 ----- -2.075 0.374 0.128 RESID 39 (Y): 3.914 -0.114 ----- 0.455 1.274 -0.101 RESID 40 (N): 4.006 0.295 ----- -0.261 -0.024 0.109 RESID 41 (P): ----- -0.712 ----- 0.305 0.003 ----- RESID 42 (S): 9.204 0.271 ----- -0.529 0.797 -0.400 RESID 43 (L): -3.661 -0.180 ----- 0.264 -0.201 0.408 RESID 44 (Q): -3.104 -0.408 ----- 1.327 0.439 0.123 RESID 45 (L): 0.401 -0.181 ----- -2.915 0.421 -0.132 RESID 46 (A): -1.778 -0.155 ----- 0.691 1.715 -0.335 RESID 47 (L): -2.583 0.252 ----- -0.012 1.011 -0.225 RESID 48 (K): 0.371 -0.394 ----- 0.340 0.669 -0.369 RESID 49 (I): 0.159 -0.309 ----- 2.218 0.358 0.473 RESID 50 (A): -3.003 -0.170 ----- 0.932 0.181 -0.133 RESID 51 (Y): -3.005 0.280 ----- -0.275 0.251 -0.531 RESID 52 (Y): 0.193 0.052 ----- 1.357 -0.791 0.089 RESID 53 (L): -0.937 0.079 ----- -0.300 -1.200 -0.403 RESID 54 (N): 7.997 0.113 ----- 0.063 1.046 0.051 RESID 55 (T): -0.503 0.125 ----- 0.365 5.353 0.173 RESID 56 (P): ----- 0.116 ----- 0.326 0.139 ----- RESID 57 (L): 0.681 -0.091 ----- 1.671 -0.150 1.214 RESID 58 (E): 4.297 0.492 ----- 0.157 0.706 0.548 RESID 59 (D): 0.072 0.190 ----- 0.016 -0.032 -0.332 RESID 60 (I): 2.121 -0.109 ----- 0.663 1.575 1.069 RESID 61 (F): -1.333 -0.153 ----- 0.749 2.741 -0.196 RESID 62 (Q): -4.029 0.146 ----- 1.013 1.043 -0.499 RESID 63 (W): -3.926 0.216 ----- -0.547 1.399 0.270 RESID 64 (Q): -0.557 -0.339 ----- -0.929 1.568 -1.104 RESID 65 (P): ----- 0.761 ----- -2.129 0.373 ----- DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 61 Average Difference: 0.208 +/- 3.501 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 65 Average Difference: -0.067 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 64 Average Difference: -0.232 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 63 Average Difference: -0.563 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 61 Average Difference: 0.088 +/- 0.506 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 120.197 3.533 RESID 2 (I): HA 4.987 4.987 5.006 -0.019 RESID 2 (I): CA 60.330 60.330 60.529 -0.199 RESID 2 (I): CB 39.577 39.577 39.083 0.494 RESID 2 (I): H 8.813 8.813 8.340 0.473 RESID 3 (I): N 129.451 129.451 128.838 0.613 RESID 3 (I): HA 4.314 4.314 4.175 0.139 RESID 3 (I): CA 60.712 60.712 60.762 -0.050 RESID 3 (I): CB 38.857 38.857 39.354 -0.497 RESID 3 (I): H 9.355 9.355 9.284 0.071 RESID 4 (N): N 124.242 124.242 126.586 -2.344 RESID 4 (N): HA 5.450 5.450 4.939 0.511 RESID 4 (N): CA 51.740 51.740 52.266 -0.525 RESID 4 (N): CB 41.558 41.558 39.130 2.428 RESID 4 (N): H 8.823 8.823 8.897 -0.074 RESID 5 (N): N 121.916 121.916 123.804 -1.888 RESID 5 (N): HA 5.380 5.380 4.838 0.542 RESID 5 (N): CA 52.021 52.021 52.796 -0.775 RESID 5 (N): CB 40.137 40.137 39.287 0.850 RESID 5 (N): H 9.356 9.356 9.020 0.336 RESID 6 (L): N 120.873 120.873 123.145 -2.272 RESID 6 (L): HA 3.742 3.742 3.818 -0.076 RESID 6 (L): CA 60.105 60.105 59.438 0.667 RESID 6 (L): CB 41.355 41.355 41.517 -0.162 RESID 6 (L): H 8.419 8.419 9.198 -0.779 RESID 7 (K): N 118.232 118.232 118.310 -0.078 RESID 7 (K): HA 3.885 3.885 3.959 -0.074 RESID 7 (K): CA 60.857 60.857 59.298 1.559 RESID 7 (K): CB 32.853 32.853 31.049 1.804 RESID 7 (K): H 8.820 8.820 8.396 0.424 RESID 8 (L): N 116.679 116.679 120.982 -4.303 RESID 8 (L): HA 4.114 4.114 4.076 0.038 RESID 8 (L): CA 58.218 58.218 57.377 0.841 RESID 8 (L): CB 42.578 42.578 41.914 0.664 RESID 8 (L): H 7.443 7.443 7.623 -0.180 RESID 9 (I): N 119.043 119.043 119.135 -0.092 RESID 9 (I): HA 3.779 3.779 3.553 0.226 RESID 9 (I): CA 63.406 63.406 65.365 -1.959 RESID 9 (I): CB 36.925 36.925 37.581 -0.656 RESID 9 (I): H 8.133 8.133 8.814 -0.681 RESID 10 (R): N 120.200 120.200 120.464 -0.264 RESID 10 (R): HA 3.842 3.842 3.884 -0.042 RESID 10 (R): CA 61.277 61.277 60.148 1.129 RESID 10 (R): CB 29.034 29.034 30.052 -1.018 RESID 10 (R): H 9.128 9.128 8.942 0.186 RESID 11 (E): N 116.457 116.457 118.295 -1.838 RESID 11 (E): HA 4.114 4.114 4.073 0.041 RESID 11 (E): CA 59.936 59.936 59.044 0.892 RESID 11 (E): CB 29.464 29.464 28.949 0.515 RESID 11 (E): H 8.555 8.555 8.123 0.432 RESID 12 (K): N 122.500 122.500 120.772 1.728 RESID 12 (K): HA 4.163 4.163 4.058 0.105 RESID 12 (K): CA 59.966 59.966 59.220 0.746 RESID 12 (K): CB 32.548 32.548 32.501 0.047 RESID 12 (K): H 8.169 8.169 7.691 0.478 RESID 13 (K): N 116.690 116.690 115.515 1.175 RESID 13 (K): HA 4.265 4.265 4.295 -0.030 RESID 13 (K): CA 55.620 55.620 55.392 0.228 RESID 13 (K): CB 32.099 32.099 32.375 -0.276 RESID 13 (K): H 7.748 7.748 7.970 -0.222 RESID 14 (K): N 115.251 115.251 115.687 -0.436 RESID 14 (K): HA 3.914 3.914 3.895 0.019 RESID 14 (K): CA 57.467 57.467 57.310 0.157 RESID 14 (K): CB 28.915 28.915 30.508 -1.593 RESID 14 (K): H 7.978 7.978 7.940 0.038 RESID 15 (I): N 118.640 118.640 120.382 -1.742 RESID 15 (I): HA 4.567 4.567 4.171 0.396 RESID 15 (I): CA 59.621 59.621 60.272 -0.651 RESID 15 (I): CB 41.173 41.173 39.415 1.758 RESID 15 (I): H 7.508 7.508 7.845 -0.337 RESID 16 (S): N 124.827 124.827 123.252 1.575 RESID 16 (S): HA 4.559 4.559 4.583 -0.024 RESID 16 (S): CA 57.422 57.422 59.054 -1.632 RESID 16 (S): CB 65.249 65.249 63.883 1.366 RESID 16 (S): H 9.220 9.220 9.744 -0.524 RESID 17 (Q): N 120.457 120.457 125.010 -4.553 RESID 17 (Q): HA 3.751 3.751 3.920 -0.169 RESID 17 (Q): CA 61.277 61.277 59.672 1.605 RESID 17 (Q): CB 29.601 29.601 28.204 1.397 RESID 17 (Q): H 9.364 9.364 8.984 0.380 RESID 18 (S): N 112.796 112.796 115.873 -3.077 RESID 18 (S): HA 4.739 4.739 4.053 0.686 RESID 18 (S): CA 63.145 63.145 61.178 1.967 RESID 18 (S): CB 65.724 65.724 62.338 3.386 RESID 18 (S): H 8.680 8.680 8.708 -0.028 RESID 19 (E): N 124.363 124.363 122.572 1.791 RESID 19 (E): HA 4.070 4.070 4.122 -0.052 RESID 19 (E): CA 59.310 59.310 58.645 0.665 RESID 19 (E): CB 30.191 30.191 29.011 1.180 RESID 19 (E): H 8.145 8.145 8.212 -0.067 RESID 20 (L): N 119.741 119.741 122.007 -2.266 RESID 20 (L): HA 4.100 4.100 3.913 0.187 RESID 20 (L): CA 58.107 58.107 57.781 0.326 RESID 20 (L): CB 41.555 41.555 41.512 0.043 RESID 20 (L): H 8.161 8.161 8.439 -0.278 RESID 21 (A): N 119.970 119.970 121.763 -1.793 RESID 21 (A): HA 3.689 3.689 3.902 -0.213 RESID 21 (A): CA 55.820 55.820 55.249 0.571 RESID 21 (A): CB 17.398 17.398 17.922 -0.524 RESID 21 (A): H 8.436 8.436 8.949 -0.513 RESID 22 (A): N 117.873 117.873 121.568 -3.695 RESID 22 (A): HA 4.204 4.204 4.001 0.203 RESID 22 (A): CA 55.061 55.061 54.692 0.369 RESID 22 (A): CB 18.235 18.235 18.507 -0.272 RESID 22 (A): H 7.709 7.709 7.940 -0.231 RESID 23 (L): N 118.771 118.771 118.317 0.454 RESID 23 (L): HA 3.915 3.915 3.570 0.345 RESID 23 (L): CA 57.650 57.650 57.185 0.465 RESID 23 (L): CB 41.934 41.934 40.881 1.053 RESID 23 (L): H 7.543 7.543 7.718 -0.175 RESID 24 (L): N 114.703 114.703 118.311 -3.608 RESID 24 (L): HA 4.262 4.262 4.149 0.113 RESID 24 (L): CA 55.851 55.851 57.265 -1.414 RESID 24 (L): CB 43.983 43.983 42.169 1.814 RESID 24 (L): H 7.430 7.430 8.559 -1.129 RESID 25 (E): N 115.450 115.450 114.824 0.626 RESID 25 (E): HA 3.906 3.906 3.994 -0.088 RESID 25 (E): CA 57.786 57.786 57.210 0.576 RESID 25 (E): CB 27.543 27.543 27.355 0.188 RESID 25 (E): H 7.987 7.987 8.559 -0.572 RESID 26 (V): N 110.029 110.029 111.555 -1.526 RESID 26 (V): HA 4.840 4.840 4.645 0.195 RESID 26 (V): CA 58.831 58.831 59.405 -0.574 RESID 26 (V): CB 35.589 35.589 35.607 -0.018 RESID 26 (V): H 7.908 7.908 8.018 -0.110 RESID 27 (S): N 114.372 114.372 115.132 -0.760 RESID 27 (S): HA 4.761 4.761 4.713 0.048 RESID 27 (S): CA 56.661 56.661 57.208 -0.547 RESID 27 (S): CB 62.712 62.712 65.196 -2.484 RESID 27 (S): H 8.401 8.401 8.155 0.246 RESID 28 (R): N 115.199 115.199 121.856 -6.657 RESID 28 (R): HA 3.730 3.730 3.964 -0.234 RESID 28 (R): CA 60.378 60.378 60.744 -0.366 RESID 28 (R): CB 29.600 29.600 29.873 -0.273 RESID 28 (R): H 8.150 8.150 9.026 -0.876 RESID 29 (Q): N 117.559 117.559 117.321 0.238 RESID 29 (Q): HA 4.112 4.112 4.121 -0.009 RESID 29 (Q): CA 59.635 59.635 59.413 0.222 RESID 29 (Q): CB 28.118 28.118 28.130 -0.012 RESID 29 (Q): H 8.674 8.674 8.799 -0.125 RESID 30 (T): N 119.900 119.900 117.459 2.441 RESID 30 (T): HA 4.373 4.373 4.315 0.058 RESID 30 (T): CA 68.235 68.235 66.593 1.642 RESID 30 (T): CB 66.938 66.938 68.630 -1.692 RESID 30 (T): H 7.995 7.995 7.727 0.268 RESID 31 (I): N 119.083 119.083 123.054 -3.971 RESID 31 (I): HA 3.744 3.744 3.736 0.008 RESID 31 (I): CA 62.316 62.316 64.003 -1.687 RESID 31 (I): CB 35.627 35.627 36.427 -0.800 RESID 31 (I): H 7.118 7.118 8.524 -1.406 RESID 32 (N): N 118.406 118.406 119.373 -0.967 RESID 32 (N): HA 4.326 4.326 4.435 -0.109 RESID 32 (N): CA 57.617 57.617 57.429 0.188 RESID 32 (N): CB 39.496 39.496 38.220 1.276 RESID 32 (N): H 8.533 8.533 9.269 -0.736 RESID 33 (G): N 125.014 125.014 109.045 15.969 RESID 33 (G): CA 47.690 47.690 47.074 0.616 RESID 33 (G): H 8.477 8.477 8.578 -0.101 RESID 34 (I): N 122.677 122.677 123.164 -0.487 RESID 34 (I): HA 4.257 4.257 3.818 0.439 RESID 34 (I): CA 65.252 65.252 64.404 0.848 RESID 34 (I): CB 38.836 38.836 38.026 0.810 RESID 34 (I): H 8.178 8.178 7.560 0.618 RESID 35 (E): N 120.928 120.928 120.111 0.817 RESID 35 (E): HA 4.163 4.163 3.971 0.192 RESID 35 (E): CA 60.330 60.330 59.818 0.512 RESID 35 (E): CB 29.402 29.402 29.543 -0.141 RESID 35 (E): H 8.537 8.537 8.699 -0.162 RESID 36 (K): N 116.174 116.174 117.266 -1.092 RESID 36 (K): HA 4.470 4.470 4.163 0.307 RESID 36 (K): CA 56.029 56.029 55.936 0.093 RESID 36 (K): CB 32.489 32.489 32.020 0.469 RESID 36 (K): H 7.978 7.978 8.493 -0.515 RESID 37 (N): N 114.939 114.939 114.116 0.823 RESID 37 (N): HA 4.668 4.668 4.355 0.313 RESID 37 (N): CA 55.052 55.052 54.168 0.884 RESID 37 (N): CB 37.529 37.529 36.648 0.881 RESID 37 (N): H 8.150 8.150 7.756 0.394 RESID 38 (K): N 115.469 115.469 117.228 -1.759 RESID 38 (K): HA 4.385 4.385 4.058 0.327 RESID 38 (K): CA 56.760 56.760 58.686 -1.926 RESID 38 (K): CB 33.593 33.593 33.093 0.499 RESID 38 (K): H 8.586 8.586 8.197 0.389 RESID 39 (Y): N 117.011 117.011 112.440 4.571 RESID 39 (Y): HA 4.619 4.619 4.734 -0.115 RESID 39 (Y): CA 56.000 56.000 55.544 0.456 RESID 39 (Y): CB 40.453 40.453 39.041 1.413 RESID 39 (Y): H 7.028 7.028 6.934 0.094 RESID 40 (N): N 123.592 123.592 119.383 4.209 RESID 40 (N): HA 5.181 5.181 4.980 0.201 RESID 40 (N): CA 50.235 50.235 50.444 -0.209 RESID 40 (N): CB 39.026 39.026 38.921 0.105 RESID 40 (N): H 8.618 8.618 8.579 0.039 RESID 41 (P): HA 3.764 3.764 4.574 -0.810 RESID 41 (P): CA 63.048 63.048 62.617 0.431 RESID 41 (P): CB 32.133 32.133 32.309 -0.176 RESID 42 (S): N 125.240 125.240 115.276 9.964 RESID 42 (S): HA 4.530 4.530 4.257 0.273 RESID 42 (S): CA 58.052 58.052 57.975 0.077 RESID 42 (S): CB 64.643 64.643 63.846 0.797 RESID 42 (S): H 7.798 7.798 8.179 -0.381 RESID 43 (L): N 121.149 121.149 124.662 -3.513 RESID 43 (L): HA 3.865 3.865 3.988 -0.123 RESID 43 (L): CA 58.851 58.851 58.473 0.378 RESID 43 (L): CB 41.406 41.406 41.627 -0.221 RESID 43 (L): H 9.134 9.134 8.727 0.407 RESID 44 (Q): N 115.817 115.817 118.835 -3.018 RESID 44 (Q): HA 3.692 3.692 4.095 -0.403 RESID 44 (Q): CA 60.645 60.645 59.347 1.298 RESID 44 (Q): CB 28.800 28.800 28.297 0.503 RESID 44 (Q): H 8.743 8.743 8.617 0.126 RESID 45 (L): N 119.397 119.397 118.975 0.422 RESID 45 (L): HA 3.888 3.888 3.997 -0.109 RESID 45 (L): CA 55.056 55.056 57.485 -2.429 RESID 45 (L): CB 41.177 41.177 41.475 -0.298 RESID 45 (L): H 7.895 7.895 8.012 -0.117 RESID 46 (A): N 120.694 120.694 122.470 -1.776 RESID 46 (A): HA 3.992 3.992 4.023 -0.031 RESID 46 (A): CA 56.078 56.078 55.273 0.805 RESID 46 (A): CB 19.953 19.953 17.983 1.970 RESID 46 (A): H 8.437 8.437 8.528 -0.091 RESID 47 (L): N 116.298 116.298 118.702 -2.404 RESID 47 (L): HA 4.155 4.155 3.886 0.269 RESID 47 (L): CA 58.051 58.051 58.110 -0.059 RESID 47 (L): CB 42.583 42.583 41.593 0.990 RESID 47 (L): H 8.552 8.552 8.746 -0.194 RESID 48 (K): N 120.836 120.836 120.337 0.499 RESID 48 (K): HA 3.523 3.523 4.073 -0.550 RESID 48 (K): CA 60.462 60.462 60.133 0.329 RESID 48 (K): CB 33.135 33.135 32.494 0.641 RESID 48 (K): H 7.863 7.863 8.202 -0.339 RESID 49 (I): N 120.259 120.259 120.308 -0.049 RESID 49 (I): HA 3.564 3.564 3.841 -0.277 RESID 49 (I): CA 67.534 67.534 65.325 2.209 RESID 49 (I): CB 38.203 38.203 37.826 0.377 RESID 49 (I): H 8.621 8.621 8.432 0.189 RESID 50 (A): N 120.672 120.672 123.759 -3.087 RESID 50 (A): HA 4.019 4.019 4.242 -0.223 RESID 50 (A): CA 56.007 56.007 55.129 0.878 RESID 50 (A): CB 18.555 18.555 18.395 0.160 RESID 50 (A): H 8.033 8.033 8.444 -0.411 RESID 51 (Y): N 117.393 117.393 120.374 -2.981 RESID 51 (Y): HA 4.306 4.306 4.035 0.271 RESID 51 (Y): CA 61.927 61.927 62.092 -0.165 RESID 51 (Y): CB 38.773 38.773 38.532 0.241 RESID 51 (Y): H 8.108 8.108 8.530 -0.422 RESID 52 (Y): N 118.419 118.419 118.011 0.408 RESID 52 (Y): HA 4.290 4.290 4.225 0.065 RESID 52 (Y): CA 63.165 63.165 61.822 1.343 RESID 52 (Y): CB 38.028 38.028 38.967 -0.939 RESID 52 (Y): H 8.891 8.891 8.901 -0.010 RESID 53 (L): N 115.657 115.657 116.735 -1.078 RESID 53 (L): HA 4.470 4.470 4.413 0.057 RESID 53 (L): CA 54.620 54.620 54.546 0.074 RESID 53 (L): CB 40.646 40.646 41.921 -1.275 RESID 53 (L): H 8.182 8.182 8.576 -0.394 RESID 54 (N): N 122.127 122.127 116.419 5.708 RESID 54 (N): HA 4.408 4.408 4.297 0.111 RESID 54 (N): CA 54.168 54.168 53.995 0.173 RESID 54 (N): CB 38.167 38.167 37.798 0.369 RESID 54 (N): H 8.048 8.048 7.645 0.403 RESID 55 (T): N 115.087 115.087 115.219 -0.132 RESID 55 (T): HA 4.902 4.902 4.799 0.103 RESID 55 (T): CA 60.449 60.449 60.189 0.260 RESID 55 (T): CB 75.269 75.269 70.467 4.802 RESID 55 (T): H 8.134 8.134 8.148 -0.014 RESID 56 (P): HA 4.589 4.589 4.517 0.072 RESID 56 (P): CA 63.145 63.145 62.853 0.292 RESID 56 (P): CB 32.481 32.481 32.392 0.089 RESID 57 (L): N 127.729 127.729 126.906 0.823 RESID 57 (L): HA 3.990 3.990 4.164 -0.174 RESID 57 (L): CA 60.498 60.498 59.045 1.453 RESID 57 (L): CB 42.043 42.043 42.186 -0.143 RESID 57 (L): H 9.788 9.788 8.638 1.150 RESID 58 (E): N 123.764 123.764 118.804 4.960 RESID 58 (E): HA 4.834 4.834 4.314 0.520 RESID 58 (E): CA 59.038 59.038 59.463 -0.425 RESID 58 (E): CB 29.608 29.608 29.260 0.348 RESID 58 (E): H 9.188 9.188 8.703 0.485 RESID 59 (D): N 117.867 117.867 118.655 -0.788 RESID 59 (D): HA 4.601 4.601 4.456 0.145 RESID 59 (D): CA 56.173 56.173 56.252 -0.079 RESID 59 (D): CB 40.541 40.541 40.534 0.007 RESID 59 (D): H 7.910 7.910 8.090 -0.180 RESID 60 (I): N 119.503 119.503 117.874 1.629 RESID 60 (I): HA 3.511 3.511 3.764 -0.253 RESID 60 (I): CA 64.347 64.347 63.903 0.444 RESID 60 (I): CB 39.966 39.966 39.044 0.922 RESID 60 (I): H 8.104 8.104 7.573 0.531 RESID 61 (F): N 116.398 116.398 118.521 -2.123 RESID 61 (F): HA 5.460 5.460 5.435 0.025 RESID 61 (F): CA 56.008 56.008 55.922 0.086 RESID 61 (F): CB 42.831 42.831 39.883 2.948 RESID 61 (F): H 8.463 8.463 8.671 -0.208 RESID 62 (Q): N 117.212 117.212 121.732 -4.520 RESID 62 (Q): HA 5.001 5.001 4.802 0.199 RESID 62 (Q): CA 54.579 54.579 53.986 0.593 RESID 62 (Q): CB 32.378 32.378 29.790 2.588 RESID 62 (Q): H 8.572 8.572 9.409 -0.837 RESID 63 (W): N 125.622 125.622 129.511 -3.889 RESID 63 (W): HA 5.176 5.176 4.590 0.586 RESID 63 (W): CA 57.152 57.152 57.686 -0.534 RESID 63 (W): CB 31.254 31.254 30.040 1.214 RESID 63 (W): H 9.278 9.278 9.048 0.230 RESID 64 (Q): N 126.649 126.649 128.162 -1.513 RESID 64 (Q): HA 4.206 4.206 4.287 -0.081 RESID 64 (Q): CA 51.887 51.887 53.386 -1.499 RESID 64 (Q): CB 31.164 31.164 29.416 1.748 RESID 64 (Q): H 7.841 7.841 8.525 -0.684 RESID 65 (P): HA 4.606 4.606 3.668 0.938 RESID 65 (P): CA 62.102 62.102 63.430 -1.328 RESID 65 (P): CB 32.050 32.050 31.942 0.108 N HA C CA CB H RESID 3 (I): 0.613 0.139 ----- -0.050 -0.497 0.071 RESID 4 (N): -2.344 0.511 ----- -0.525 2.428 -0.074 RESID 5 (N): -1.888 0.542 ----- -0.775 0.850 0.336 RESID 6 (L): -2.272 -0.076 ----- 0.667 -0.162 -0.779 RESID 7 (K): -0.078 -0.074 ----- 1.559 1.804 0.424 RESID 8 (L): -4.303 0.038 ----- 0.841 0.664 -0.180 RESID 9 (I): -0.092 0.226 ----- -1.959 -0.656 -0.681 RESID 10 (R): -0.264 -0.042 ----- 1.129 -1.018 0.186 RESID 11 (E): -1.838 0.041 ----- 0.892 0.515 0.432 RESID 12 (K): 1.728 0.105 ----- 0.746 0.047 0.478 RESID 13 (K): 1.175 -0.030 ----- 0.228 -0.276 -0.222 RESID 14 (K): -0.436 0.019 ----- 0.157 -1.593 0.038 RESID 15 (I): -1.742 0.396 ----- -0.651 1.758 -0.337 RESID 16 (S): 1.575 -0.024 ----- -1.632 1.366 -0.524 RESID 17 (Q): -4.553 -0.169 ----- 1.605 1.397 0.380 RESID 18 (S): -3.077 0.686 ----- 1.967 3.386 -0.028 RESID 19 (E): 1.791 -0.052 ----- 0.665 1.180 -0.067 RESID 20 (L): -2.266 0.187 ----- 0.326 0.043 -0.278 RESID 21 (A): -1.793 -0.213 ----- 0.571 -0.524 -0.513 RESID 22 (A): -3.695 0.203 ----- 0.369 -0.272 -0.231 RESID 23 (L): 0.454 0.345 ----- 0.465 1.053 -0.175 RESID 24 (L): -3.608 0.113 ----- -1.414 1.814 -1.129 RESID 25 (E): 0.626 -0.088 ----- 0.576 0.188 -0.572 RESID 26 (V): -1.526 0.195 ----- -0.574 -0.018 -0.110 RESID 27 (S): -0.760 0.048 ----- -0.547 -2.484 0.246 RESID 28 (R): -6.657 -0.234 ----- -0.366 -0.273 -0.876 RESID 29 (Q): 0.238 -0.009 ----- 0.222 -0.012 -0.125 RESID 30 (T): 2.441 0.058 ----- 1.642 -1.692 0.268 RESID 31 (I): -3.971 0.008 ----- -1.687 -0.800 -1.406 RESID 32 (N): -0.967 -0.109 ----- 0.188 1.276 -0.736 RESID 33 (G): 15.969 ----- ----- 0.616 ----- -0.101 RESID 34 (I): -0.487 0.439 ----- 0.848 0.810 0.618 RESID 35 (E): 0.817 0.192 ----- 0.512 -0.141 -0.162 RESID 36 (K): -1.092 0.307 ----- 0.093 0.469 -0.515 RESID 37 (N): 0.823 0.313 ----- 0.884 0.881 0.394 RESID 38 (K): -1.759 0.327 ----- -1.926 0.499 0.389 RESID 39 (Y): 4.571 -0.115 ----- 0.456 1.413 0.094 RESID 40 (N): 4.209 0.201 ----- -0.209 0.105 0.039 RESID 41 (P): ----- -0.810 ----- 0.431 -0.176 ----- RESID 42 (S): 9.964 0.273 ----- 0.077 0.797 -0.381 RESID 43 (L): -3.513 -0.123 ----- 0.378 -0.221 0.407 RESID 44 (Q): -3.018 -0.403 ----- 1.298 0.503 0.126 RESID 45 (L): 0.422 -0.109 ----- -2.429 -0.298 -0.117 RESID 46 (A): -1.776 -0.031 ----- 0.805 1.970 -0.091 RESID 47 (L): -2.404 0.269 ----- -0.059 0.990 -0.194 RESID 48 (K): 0.499 -0.550 ----- 0.329 0.641 -0.339 RESID 49 (I): -0.049 -0.277 ----- 2.209 0.377 0.189 RESID 50 (A): -3.087 -0.223 ----- 0.878 0.160 -0.411 RESID 51 (Y): -2.981 0.271 ----- -0.165 0.241 -0.422 RESID 52 (Y): 0.408 0.065 ----- 1.343 -0.939 -0.010 RESID 53 (L): -1.078 0.057 ----- 0.074 -1.275 -0.394 RESID 54 (N): 5.708 0.111 ----- 0.173 0.369 0.403 RESID 55 (T): -0.132 0.103 ----- 0.260 4.802 -0.014 RESID 56 (P): ----- 0.072 ----- 0.292 0.089 ----- RESID 57 (L): 0.823 -0.174 ----- 1.453 -0.143 1.150 RESID 58 (E): 4.960 0.520 ----- -0.425 0.348 0.485 RESID 59 (D): -0.788 0.145 ----- -0.079 0.007 -0.180 RESID 60 (I): 1.629 -0.253 ----- 0.444 0.922 0.531 RESID 61 (F): -2.123 0.025 ----- 0.086 2.948 -0.208 RESID 62 (Q): -4.520 0.199 ----- 0.593 2.588 -0.837 RESID 63 (W): -3.889 0.586 ----- -0.534 1.214 0.230 RESID 64 (Q): -1.513 -0.081 ----- -1.499 1.748 -0.684 RESID 65 (P): ----- 0.938 ----- -1.328 0.108 ----- DATA CS_STAT_INFO N RMS: 3.509 ppm Count: 61 Average Difference: 0.285 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 65 Average Difference: -0.084 +/- 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: 0.969 ppm Count: 64 Average Difference: -0.161 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 63 Average Difference: -0.505 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 61 Average Difference: 0.094 +/- 0.464 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 122.969 0.761 RESID 2 (I): HA 4.987 4.987 5.017 -0.030 RESID 2 (I): CA 60.330 60.330 60.285 0.045 RESID 2 (I): CB 39.577 39.577 39.441 0.136 RESID 2 (I): H 8.813 8.813 8.723 0.090 RESID 3 (I): N 129.451 129.451 128.871 0.580 RESID 3 (I): HA 4.314 4.314 4.153 0.161 RESID 3 (I): CA 60.712 60.712 60.666 0.046 RESID 3 (I): CB 38.857 38.857 39.284 -0.427 RESID 3 (I): H 9.355 9.355 9.233 0.122 RESID 4 (N): N 124.242 124.242 125.890 -1.648 RESID 4 (N): HA 5.450 5.450 4.906 0.544 RESID 4 (N): CA 51.740 51.740 52.260 -0.520 RESID 4 (N): CB 41.558 41.558 38.976 2.582 RESID 4 (N): H 8.823 8.823 8.868 -0.045 RESID 5 (N): N 121.916 121.916 123.778 -1.862 RESID 5 (N): HA 5.380 5.380 4.802 0.578 RESID 5 (N): CA 52.021 52.021 52.626 -0.605 RESID 5 (N): CB 40.137 40.137 39.067 1.070 RESID 5 (N): H 9.356 9.356 9.051 0.305 RESID 6 (L): N 120.873 120.873 123.090 -2.217 RESID 6 (L): HA 3.742 3.742 3.834 -0.092 RESID 6 (L): CA 60.105 60.105 59.329 0.776 RESID 6 (L): CB 41.355 41.355 41.493 -0.138 RESID 6 (L): H 8.419 8.419 9.078 -0.659 RESID 7 (K): N 118.232 118.232 118.305 -0.073 RESID 7 (K): HA 3.885 3.885 4.122 -0.237 RESID 7 (K): CA 60.857 60.857 59.264 1.593 RESID 7 (K): CB 32.853 32.853 30.955 1.898 RESID 7 (K): H 8.820 8.820 8.301 0.519 RESID 8 (L): N 116.679 116.679 120.797 -4.118 RESID 8 (L): HA 4.114 4.114 4.067 0.047 RESID 8 (L): CA 58.218 58.218 57.335 0.883 RESID 8 (L): CB 42.578 42.578 41.955 0.623 RESID 8 (L): H 7.443 7.443 7.548 -0.105 RESID 9 (I): N 119.043 119.043 118.965 0.078 RESID 9 (I): HA 3.779 3.779 3.551 0.228 RESID 9 (I): CA 63.406 63.406 65.295 -1.889 RESID 9 (I): CB 36.925 36.925 37.617 -0.692 RESID 9 (I): H 8.133 8.133 8.699 -0.566 RESID 10 (R): N 120.200 120.200 120.308 -0.108 RESID 10 (R): HA 3.842 3.842 3.889 -0.047 RESID 10 (R): CA 61.277 61.277 60.132 1.145 RESID 10 (R): CB 29.034 29.034 30.074 -1.040 RESID 10 (R): H 9.128 9.128 8.923 0.205 RESID 11 (E): N 116.457 116.457 117.720 -1.263 RESID 11 (E): HA 4.114 4.114 4.077 0.037 RESID 11 (E): CA 59.936 59.936 58.973 0.963 RESID 11 (E): CB 29.464 29.464 29.064 0.400 RESID 11 (E): H 8.555 8.555 7.834 0.721 RESID 12 (K): N 122.500 122.500 119.125 3.375 RESID 12 (K): HA 4.163 4.163 4.082 0.081 RESID 12 (K): CA 59.966 59.966 58.760 1.206 RESID 12 (K): CB 32.548 32.548 32.294 0.254 RESID 12 (K): H 8.169 8.169 7.202 0.967 RESID 13 (K): N 116.690 116.690 115.347 1.343 RESID 13 (K): HA 4.265 4.265 4.346 -0.081 RESID 13 (K): CA 55.620 55.620 55.059 0.561 RESID 13 (K): CB 32.099 32.099 32.058 0.041 RESID 13 (K): H 7.748 7.748 7.824 -0.076 RESID 14 (K): N 115.251 115.251 115.060 0.191 RESID 14 (K): HA 3.914 3.914 3.905 0.009 RESID 14 (K): CA 57.467 57.467 57.005 0.462 RESID 14 (K): CB 28.915 28.915 29.887 -0.972 RESID 14 (K): H 7.978 7.978 7.804 0.174 RESID 15 (I): N 118.640 118.640 119.779 -1.139 RESID 15 (I): HA 4.567 4.567 4.317 0.250 RESID 15 (I): CA 59.621 59.621 59.152 0.469 RESID 15 (I): CB 41.173 41.173 40.849 0.324 RESID 15 (I): H 7.508 7.508 7.928 -0.420 RESID 16 (S): N 124.827 124.827 121.720 3.107 RESID 16 (S): HA 4.559 4.559 4.596 -0.037 RESID 16 (S): CA 57.422 57.422 58.902 -1.480 RESID 16 (S): CB 65.249 65.249 64.187 1.062 RESID 16 (S): H 9.220 9.220 9.449 -0.229 RESID 17 (Q): N 120.457 120.457 124.302 -3.845 RESID 17 (Q): HA 3.751 3.751 3.952 -0.201 RESID 17 (Q): CA 61.277 61.277 60.416 0.861 RESID 17 (Q): CB 29.601 29.601 28.528 1.073 RESID 17 (Q): H 9.364 9.364 8.918 0.446 RESID 18 (S): N 112.796 112.796 114.925 -2.129 RESID 18 (S): HA 4.739 4.739 4.059 0.680 RESID 18 (S): CA 63.145 63.145 61.373 1.772 RESID 18 (S): CB 65.724 65.724 62.307 3.417 RESID 18 (S): H 8.680 8.680 8.607 0.073 RESID 19 (E): N 124.363 124.363 122.183 2.180 RESID 19 (E): HA 4.070 4.070 4.107 -0.037 RESID 19 (E): CA 59.310 59.310 58.679 0.631 RESID 19 (E): CB 30.191 30.191 29.007 1.184 RESID 19 (E): H 8.145 8.145 8.353 -0.208 RESID 20 (L): N 119.741 119.741 121.741 -2.000 RESID 20 (L): HA 4.100 4.100 3.962 0.138 RESID 20 (L): CA 58.107 58.107 57.739 0.368 RESID 20 (L): CB 41.555 41.555 41.541 0.014 RESID 20 (L): H 8.161 8.161 8.212 -0.051 RESID 21 (A): N 119.970 119.970 121.158 -1.188 RESID 21 (A): HA 3.689 3.689 3.954 -0.265 RESID 21 (A): CA 55.820 55.820 55.037 0.783 RESID 21 (A): CB 17.398 17.398 18.107 -0.709 RESID 21 (A): H 8.436 8.436 8.644 -0.208 RESID 22 (A): N 117.873 117.873 121.860 -3.987 RESID 22 (A): HA 4.204 4.204 4.019 0.185 RESID 22 (A): CA 55.061 55.061 54.585 0.476 RESID 22 (A): CB 18.235 18.235 18.414 -0.179 RESID 22 (A): H 7.709 7.709 8.202 -0.493 RESID 23 (L): N 118.771 118.771 117.742 1.029 RESID 23 (L): HA 3.915 3.915 3.692 0.223 RESID 23 (L): CA 57.650 57.650 56.736 0.914 RESID 23 (L): CB 41.934 41.934 41.299 0.635 RESID 23 (L): H 7.543 7.543 7.637 -0.094 RESID 24 (L): N 114.703 114.703 115.330 -0.627 RESID 24 (L): HA 4.262 4.262 4.226 0.036 RESID 24 (L): CA 55.851 55.851 54.499 1.352 RESID 24 (L): CB 43.983 43.983 41.373 2.611 RESID 24 (L): H 7.430 7.430 7.211 0.219 RESID 25 (E): N 115.450 115.450 116.206 -0.756 RESID 25 (E): HA 3.906 3.906 4.039 -0.133 RESID 25 (E): CA 57.786 57.786 57.254 0.532 RESID 25 (E): CB 27.543 27.543 27.590 -0.047 RESID 25 (E): H 7.987 7.987 7.718 0.269 RESID 26 (V): N 110.029 110.029 113.206 -3.177 RESID 26 (V): HA 4.840 4.840 4.637 0.203 RESID 26 (V): CA 58.831 58.831 59.219 -0.388 RESID 26 (V): CB 35.589 35.589 35.740 -0.151 RESID 26 (V): H 7.908 7.908 7.980 -0.072 RESID 27 (S): N 114.372 114.372 116.382 -2.010 RESID 27 (S): HA 4.761 4.761 4.461 0.300 RESID 27 (S): CA 56.661 56.661 58.256 -1.595 RESID 27 (S): CB 62.712 62.712 64.098 -1.386 RESID 27 (S): H 8.401 8.401 8.489 -0.088 RESID 28 (R): N 115.199 115.199 123.880 -8.681 RESID 28 (R): HA 3.730 3.730 3.956 -0.226 RESID 28 (R): CA 60.378 60.378 59.887 0.491 RESID 28 (R): CB 29.600 29.600 30.057 -0.457 RESID 28 (R): H 8.150 8.150 8.897 -0.747 RESID 29 (Q): N 117.559 117.559 116.463 1.096 RESID 29 (Q): HA 4.112 4.112 4.067 0.045 RESID 29 (Q): CA 59.635 59.635 59.579 0.056 RESID 29 (Q): CB 28.118 28.118 28.193 -0.075 RESID 29 (Q): H 8.674 8.674 8.879 -0.205 RESID 30 (T): N 119.900 119.900 116.487 3.413 RESID 30 (T): HA 4.373 4.373 4.307 0.066 RESID 30 (T): CA 68.235 68.235 66.487 1.748 RESID 30 (T): CB 66.938 66.938 68.632 -1.694 RESID 30 (T): H 7.995 7.995 7.781 0.214 RESID 31 (I): N 119.083 119.083 123.701 -4.618 RESID 31 (I): HA 3.744 3.744 3.848 -0.104 RESID 31 (I): CA 62.316 62.316 63.880 -1.565 RESID 31 (I): CB 35.627 35.627 36.719 -1.092 RESID 31 (I): H 7.118 7.118 7.352 -0.234 RESID 32 (N): N 118.406 118.406 119.147 -0.741 RESID 32 (N): HA 4.326 4.326 4.418 -0.092 RESID 32 (N): CA 57.617 57.617 56.886 0.731 RESID 32 (N): CB 39.496 39.496 38.233 1.263 RESID 32 (N): H 8.533 8.533 8.855 -0.322 RESID 33 (G): N 125.014 125.014 109.047 15.967 RESID 33 (G): CA 47.690 47.690 47.023 0.667 RESID 33 (G): H 8.477 8.477 8.679 -0.202 RESID 34 (I): N 122.677 122.677 123.039 -0.362 RESID 34 (I): HA 4.257 4.257 3.639 0.618 RESID 34 (I): CA 65.252 65.252 64.461 0.791 RESID 34 (I): CB 38.836 38.836 37.989 0.847 RESID 34 (I): H 8.178 8.178 8.077 0.101 RESID 35 (E): N 120.928 120.928 120.590 0.338 RESID 35 (E): HA 4.163 4.163 3.956 0.207 RESID 35 (E): CA 60.330 60.330 59.727 0.603 RESID 35 (E): CB 29.402 29.402 29.552 -0.150 RESID 35 (E): H 8.537 8.537 8.925 -0.388 RESID 36 (K): N 116.174 116.174 117.324 -1.150 RESID 36 (K): HA 4.470 4.470 4.205 0.265 RESID 36 (K): CA 56.029 56.029 55.385 0.644 RESID 36 (K): CB 32.489 32.489 31.398 1.091 RESID 36 (K): H 7.978 7.978 7.768 0.210 RESID 37 (N): N 114.939 114.939 114.378 0.561 RESID 37 (N): HA 4.668 4.668 4.382 0.286 RESID 37 (N): CA 55.052 55.052 54.729 0.323 RESID 37 (N): CB 37.529 37.529 36.398 1.131 RESID 37 (N): H 8.150 8.150 8.002 0.148 RESID 38 (K): N 115.469 115.469 116.996 -1.527 RESID 38 (K): HA 4.385 4.385 4.115 0.270 RESID 38 (K): CA 56.760 56.760 58.789 -2.029 RESID 38 (K): CB 33.593 33.593 33.341 0.252 RESID 38 (K): H 8.586 8.586 8.212 0.374 RESID 39 (Y): N 117.011 117.011 113.902 3.109 RESID 39 (Y): HA 4.619 4.619 4.755 -0.136 RESID 39 (Y): CA 56.000 56.000 55.735 0.265 RESID 39 (Y): CB 40.453 40.453 40.083 0.370 RESID 39 (Y): H 7.028 7.028 6.942 0.086 RESID 40 (N): N 123.592 123.592 119.860 3.732 RESID 40 (N): HA 5.181 5.181 5.037 0.144 RESID 40 (N): CA 50.235 50.235 51.227 -0.992 RESID 40 (N): CB 39.026 39.026 39.749 -0.723 RESID 40 (N): H 8.618 8.618 8.647 -0.029 RESID 41 (P): HA 3.764 3.764 4.502 -0.738 RESID 41 (P): CA 63.048 63.048 62.366 0.682 RESID 41 (P): CB 32.133 32.133 32.268 -0.135 RESID 42 (S): N 125.240 125.240 114.405 10.835 RESID 42 (S): HA 4.530 4.530 4.220 0.310 RESID 42 (S): CA 58.052 58.052 58.050 0.002 RESID 42 (S): CB 64.643 64.643 63.647 0.996 RESID 42 (S): H 7.798 7.798 8.120 -0.322 RESID 43 (L): N 121.149 121.149 124.027 -2.878 RESID 43 (L): HA 3.865 3.865 3.994 -0.129 RESID 43 (L): CA 58.851 58.851 58.486 0.365 RESID 43 (L): CB 41.406 41.406 41.648 -0.242 RESID 43 (L): H 9.134 9.134 8.679 0.455 RESID 44 (Q): N 115.817 115.817 118.853 -3.036 RESID 44 (Q): HA 3.692 3.692 4.115 -0.423 RESID 44 (Q): CA 60.645 60.645 59.345 1.300 RESID 44 (Q): CB 28.800 28.800 28.307 0.493 RESID 44 (Q): H 8.743 8.743 8.633 0.110 RESID 45 (L): N 119.397 119.397 119.325 0.072 RESID 45 (L): HA 3.888 3.888 4.053 -0.165 RESID 45 (L): CA 55.056 55.056 57.394 -2.338 RESID 45 (L): CB 41.177 41.177 41.366 -0.189 RESID 45 (L): H 7.895 7.895 8.096 -0.201 RESID 46 (A): N 120.694 120.694 122.549 -1.855 RESID 46 (A): HA 3.992 3.992 4.045 -0.053 RESID 46 (A): CA 56.078 56.078 55.334 0.744 RESID 46 (A): CB 19.953 19.953 17.950 2.003 RESID 46 (A): H 8.437 8.437 8.384 0.053 RESID 47 (L): N 116.298 116.298 118.902 -2.604 RESID 47 (L): HA 4.155 4.155 3.889 0.266 RESID 47 (L): CA 58.051 58.051 58.166 -0.115 RESID 47 (L): CB 42.583 42.583 41.637 0.946 RESID 47 (L): H 8.552 8.552 8.667 -0.115 RESID 48 (K): N 120.836 120.836 120.318 0.518 RESID 48 (K): HA 3.523 3.523 4.038 -0.515 RESID 48 (K): CA 60.462 60.462 60.118 0.344 RESID 48 (K): CB 33.135 33.135 32.533 0.602 RESID 48 (K): H 7.863 7.863 8.557 -0.694 RESID 49 (I): N 120.259 120.259 120.631 -0.372 RESID 49 (I): HA 3.564 3.564 3.849 -0.285 RESID 49 (I): CA 67.534 67.534 65.836 1.698 RESID 49 (I): CB 38.203 38.203 37.925 0.278 RESID 49 (I): H 8.621 8.621 8.640 -0.019 RESID 50 (A): N 120.672 120.672 123.986 -3.314 RESID 50 (A): HA 4.019 4.019 4.164 -0.145 RESID 50 (A): CA 56.007 56.007 55.242 0.765 RESID 50 (A): CB 18.555 18.555 18.300 0.255 RESID 50 (A): H 8.033 8.033 8.700 -0.667 RESID 51 (Y): N 117.393 117.393 120.549 -3.156 RESID 51 (Y): HA 4.306 4.306 4.042 0.264 RESID 51 (Y): CA 61.927 61.927 61.987 -0.060 RESID 51 (Y): CB 38.773 38.773 38.447 0.326 RESID 51 (Y): H 8.108 8.108 8.498 -0.390 RESID 52 (Y): N 118.419 118.419 118.768 -0.349 RESID 52 (Y): HA 4.290 4.290 4.128 0.162 RESID 52 (Y): CA 63.165 63.165 61.752 1.413 RESID 52 (Y): CB 38.028 38.028 38.852 -0.824 RESID 52 (Y): H 8.891 8.891 8.781 0.110 RESID 53 (L): N 115.657 115.657 116.772 -1.115 RESID 53 (L): HA 4.470 4.470 4.424 0.046 RESID 53 (L): CA 54.620 54.620 54.775 -0.155 RESID 53 (L): CB 40.646 40.646 41.873 -1.227 RESID 53 (L): H 8.182 8.182 8.807 -0.625 RESID 54 (N): N 122.127 122.127 117.393 4.734 RESID 54 (N): HA 4.408 4.408 4.325 0.083 RESID 54 (N): CA 54.168 54.168 54.463 -0.295 RESID 54 (N): CB 38.167 38.167 37.003 1.164 RESID 54 (N): H 8.048 8.048 7.915 0.133 RESID 55 (T): N 115.087 115.087 115.180 -0.093 RESID 55 (T): HA 4.902 4.902 4.723 0.179 RESID 55 (T): CA 60.449 60.449 60.346 0.103 RESID 55 (T): CB 75.269 75.269 71.027 4.242 RESID 55 (T): H 8.134 8.134 8.168 -0.034 RESID 56 (P): HA 4.589 4.589 4.524 0.065 RESID 56 (P): CA 63.145 63.145 62.810 0.335 RESID 56 (P): CB 32.481 32.481 32.385 0.097 RESID 57 (L): N 127.729 127.729 126.747 0.982 RESID 57 (L): HA 3.990 3.990 4.149 -0.159 RESID 57 (L): CA 60.498 60.498 58.759 1.739 RESID 57 (L): CB 42.043 42.043 42.247 -0.204 RESID 57 (L): H 9.788 9.788 8.619 1.169 RESID 58 (E): N 123.764 123.764 117.395 6.369 RESID 58 (E): HA 4.834 4.834 4.380 0.454 RESID 58 (E): CA 59.038 59.038 58.919 0.119 RESID 58 (E): CB 29.608 29.608 29.216 0.392 RESID 58 (E): H 9.188 9.188 8.581 0.607 RESID 59 (D): N 117.867 117.867 117.817 0.050 RESID 59 (D): HA 4.601 4.601 4.492 0.109 RESID 59 (D): CA 56.173 56.173 56.253 -0.080 RESID 59 (D): CB 40.541 40.541 40.618 -0.077 RESID 59 (D): H 7.910 7.910 8.119 -0.209 RESID 60 (I): N 119.503 119.503 118.154 1.349 RESID 60 (I): HA 3.511 3.511 3.702 -0.191 RESID 60 (I): CA 64.347 64.347 64.220 0.127 RESID 60 (I): CB 39.966 39.966 38.873 1.093 RESID 60 (I): H 8.104 8.104 7.565 0.539 RESID 61 (F): N 116.398 116.398 117.797 -1.399 RESID 61 (F): HA 5.460 5.460 5.569 -0.109 RESID 61 (F): CA 56.008 56.008 55.504 0.504 RESID 61 (F): CB 42.831 42.831 39.921 2.910 RESID 61 (F): H 8.463 8.463 8.792 -0.329 RESID 62 (Q): N 117.212 117.212 121.299 -4.087 RESID 62 (Q): HA 5.001 5.001 4.821 0.180 RESID 62 (Q): CA 54.579 54.579 53.707 0.872 RESID 62 (Q): CB 32.378 32.378 31.395 0.983 RESID 62 (Q): H 8.572 8.572 8.859 -0.287 RESID 63 (W): N 125.622 125.622 128.334 -2.712 RESID 63 (W): HA 5.176 5.176 5.106 0.070 RESID 63 (W): CA 57.152 57.152 57.017 0.135 RESID 63 (W): CB 31.254 31.254 30.215 1.039 RESID 63 (W): H 9.278 9.278 8.894 0.384 RESID 64 (Q): N 126.649 126.649 127.524 -0.875 RESID 64 (Q): HA 4.206 4.206 4.448 -0.242 RESID 64 (Q): CA 51.887 51.887 52.494 -0.607 RESID 64 (Q): CB 31.164 31.164 30.465 0.699 RESID 64 (Q): H 7.841 7.841 8.735 -0.894 RESID 65 (P): HA 4.606 4.606 3.625 0.981 RESID 65 (P): CA 62.102 62.102 64.100 -1.998 RESID 65 (P): CB 32.050 32.050 32.057 -0.007 N HA C CA CB H RESID 3 (I): 0.580 0.161 ----- 0.046 -0.427 0.122 RESID 4 (N): -1.648 0.544 ----- -0.520 2.582 -0.045 RESID 5 (N): -1.862 0.578 ----- -0.605 1.070 0.305 RESID 6 (L): -2.217 -0.092 ----- 0.776 -0.138 -0.659 RESID 7 (K): -0.073 -0.237 ----- 1.593 1.898 0.519 RESID 8 (L): -4.118 0.047 ----- 0.883 0.623 -0.105 RESID 9 (I): 0.078 0.228 ----- -1.889 -0.692 -0.566 RESID 10 (R): -0.108 -0.047 ----- 1.145 -1.040 0.205 RESID 11 (E): -1.263 0.037 ----- 0.963 0.400 0.721 RESID 12 (K): 3.375 0.081 ----- 1.206 0.254 0.967 RESID 13 (K): 1.343 -0.081 ----- 0.561 0.041 -0.076 RESID 14 (K): 0.191 0.009 ----- 0.462 -0.972 0.174 RESID 15 (I): -1.139 0.250 ----- 0.469 0.324 -0.420 RESID 16 (S): 3.107 -0.037 ----- -1.480 1.062 -0.229 RESID 17 (Q): -3.845 -0.201 ----- 0.861 1.073 0.446 RESID 18 (S): -2.129 0.680 ----- 1.772 3.417 0.073 RESID 19 (E): 2.180 -0.037 ----- 0.631 1.184 -0.208 RESID 20 (L): -2.000 0.138 ----- 0.368 0.014 -0.051 RESID 21 (A): -1.188 -0.265 ----- 0.783 -0.709 -0.208 RESID 22 (A): -3.987 0.185 ----- 0.476 -0.179 -0.493 RESID 23 (L): 1.029 0.223 ----- 0.914 0.635 -0.094 RESID 24 (L): -0.627 0.036 ----- 1.352 2.611 0.219 RESID 25 (E): -0.756 -0.133 ----- 0.532 -0.047 0.269 RESID 26 (V): -3.177 0.203 ----- -0.388 -0.151 -0.072 RESID 27 (S): -2.010 0.300 ----- -1.595 -1.386 -0.088 RESID 28 (R): -8.681 -0.226 ----- 0.491 -0.457 -0.747 RESID 29 (Q): 1.096 0.045 ----- 0.056 -0.075 -0.205 RESID 30 (T): 3.413 0.066 ----- 1.748 -1.694 0.214 RESID 31 (I): -4.618 -0.104 ----- -1.565 -1.092 -0.234 RESID 32 (N): -0.741 -0.092 ----- 0.731 1.263 -0.322 RESID 33 (G): 15.967 ----- ----- 0.667 ----- -0.202 RESID 34 (I): -0.362 0.618 ----- 0.791 0.847 0.101 RESID 35 (E): 0.338 0.207 ----- 0.603 -0.150 -0.388 RESID 36 (K): -1.150 0.265 ----- 0.644 1.091 0.210 RESID 37 (N): 0.561 0.286 ----- 0.323 1.131 0.148 RESID 38 (K): -1.527 0.270 ----- -2.029 0.252 0.374 RESID 39 (Y): 3.109 -0.136 ----- 0.265 0.370 0.086 RESID 40 (N): 3.732 0.144 ----- -0.992 -0.723 -0.029 RESID 41 (P): ----- -0.738 ----- 0.682 -0.135 ----- RESID 42 (S): 10.835 0.310 ----- 0.002 0.996 -0.322 RESID 43 (L): -2.878 -0.129 ----- 0.365 -0.242 0.455 RESID 44 (Q): -3.036 -0.423 ----- 1.300 0.493 0.110 RESID 45 (L): 0.072 -0.165 ----- -2.338 -0.189 -0.201 RESID 46 (A): -1.855 -0.053 ----- 0.744 2.003 0.053 RESID 47 (L): -2.604 0.266 ----- -0.115 0.946 -0.115 RESID 48 (K): 0.518 -0.515 ----- 0.344 0.602 -0.694 RESID 49 (I): -0.372 -0.285 ----- 1.698 0.278 -0.019 RESID 50 (A): -3.314 -0.145 ----- 0.765 0.255 -0.667 RESID 51 (Y): -3.156 0.264 ----- -0.060 0.326 -0.390 RESID 52 (Y): -0.349 0.162 ----- 1.413 -0.824 0.110 RESID 53 (L): -1.115 0.046 ----- -0.155 -1.227 -0.625 RESID 54 (N): 4.734 0.083 ----- -0.295 1.164 0.133 RESID 55 (T): -0.093 0.179 ----- 0.103 4.242 -0.034 RESID 56 (P): ----- 0.065 ----- 0.335 0.097 ----- RESID 57 (L): 0.982 -0.159 ----- 1.739 -0.204 1.169 RESID 58 (E): 6.369 0.454 ----- 0.119 0.392 0.607 RESID 59 (D): 0.050 0.109 ----- -0.080 -0.077 -0.209 RESID 60 (I): 1.349 -0.191 ----- 0.127 1.093 0.539 RESID 61 (F): -1.399 -0.109 ----- 0.504 2.910 -0.329 RESID 62 (Q): -4.087 0.180 ----- 0.872 0.983 -0.287 RESID 63 (W): -2.712 0.070 ----- 0.135 1.039 0.384 RESID 64 (Q): -0.875 -0.242 ----- -0.607 0.699 -0.894 RESID 65 (P): ----- 0.981 ----- -1.998 -0.007 ----- DATA CS_STAT_INFO N RMS: 3.552 ppm Count: 61 Average Difference: 0.185 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 65 Average Difference: -0.058 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 64 Average Difference: -0.261 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 63 Average Difference: -0.444 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 61 Average Difference: 0.023 +/- 0.406 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 119.856 3.874 RESID 2 (I): HA 4.987 4.987 4.867 0.120 RESID 2 (I): CA 60.330 60.330 60.390 -0.060 RESID 2 (I): CB 39.577 39.577 40.380 -0.803 RESID 2 (I): H 8.813 8.813 8.046 0.767 RESID 3 (I): N 129.451 129.451 127.716 1.735 RESID 3 (I): HA 4.314 4.314 4.170 0.144 RESID 3 (I): CA 60.712 60.712 59.748 0.964 RESID 3 (I): CB 38.857 38.857 38.599 0.258 RESID 3 (I): H 9.355 9.355 9.371 -0.016 RESID 4 (N): N 124.242 124.242 126.637 -2.395 RESID 4 (N): HA 5.450 5.450 5.352 0.098 RESID 4 (N): CA 51.740 51.740 52.104 -0.364 RESID 4 (N): CB 41.558 41.558 39.804 1.754 RESID 4 (N): H 8.823 8.823 8.322 0.501 RESID 5 (N): N 121.916 121.916 123.874 -1.958 RESID 5 (N): HA 5.380 5.380 4.855 0.525 RESID 5 (N): CA 52.021 52.021 52.733 -0.712 RESID 5 (N): CB 40.137 40.137 38.997 1.140 RESID 5 (N): H 9.356 9.356 9.195 0.161 RESID 6 (L): N 120.873 120.873 123.259 -2.386 RESID 6 (L): HA 3.742 3.742 3.827 -0.085 RESID 6 (L): CA 60.105 60.105 59.375 0.730 RESID 6 (L): CB 41.355 41.355 41.618 -0.263 RESID 6 (L): H 8.419 8.419 9.287 -0.868 RESID 7 (K): N 118.232 118.232 118.149 0.083 RESID 7 (K): HA 3.885 3.885 4.269 -0.384 RESID 7 (K): CA 60.857 60.857 58.963 1.894 RESID 7 (K): CB 32.853 32.853 31.230 1.623 RESID 7 (K): H 8.820 8.820 8.474 0.346 RESID 8 (L): N 116.679 116.679 120.785 -4.106 RESID 8 (L): HA 4.114 4.114 4.114 -0.000 RESID 8 (L): CA 58.218 58.218 57.329 0.889 RESID 8 (L): CB 42.578 42.578 42.054 0.524 RESID 8 (L): H 7.443 7.443 7.523 -0.080 RESID 9 (I): N 119.043 119.043 119.042 0.001 RESID 9 (I): HA 3.779 3.779 3.564 0.215 RESID 9 (I): CA 63.406 63.406 65.292 -1.886 RESID 9 (I): CB 36.925 36.925 37.642 -0.716 RESID 9 (I): H 8.133 8.133 8.705 -0.572 RESID 10 (R): N 120.200 120.200 120.283 -0.083 RESID 10 (R): HA 3.842 3.842 3.806 0.036 RESID 10 (R): CA 61.277 61.277 60.174 1.103 RESID 10 (R): CB 29.034 29.034 30.156 -1.122 RESID 10 (R): H 9.128 9.128 8.963 0.165 RESID 11 (E): N 116.457 116.457 117.910 -1.453 RESID 11 (E): HA 4.114 4.114 4.078 0.036 RESID 11 (E): CA 59.936 59.936 58.855 1.081 RESID 11 (E): CB 29.464 29.464 29.096 0.368 RESID 11 (E): H 8.555 8.555 7.718 0.837 RESID 12 (K): N 122.500 122.500 119.661 2.839 RESID 12 (K): HA 4.163 4.163 4.027 0.136 RESID 12 (K): CA 59.966 59.966 59.421 0.545 RESID 12 (K): CB 32.548 32.548 32.351 0.197 RESID 12 (K): H 8.169 8.169 7.412 0.757 RESID 13 (K): N 116.690 116.690 115.505 1.185 RESID 13 (K): HA 4.265 4.265 4.178 0.087 RESID 13 (K): CA 55.620 55.620 55.883 -0.263 RESID 13 (K): CB 32.099 32.099 32.008 0.091 RESID 13 (K): H 7.748 7.748 8.166 -0.418 RESID 14 (K): N 115.251 115.251 115.122 0.129 RESID 14 (K): HA 3.914 3.914 3.930 -0.016 RESID 14 (K): CA 57.467 57.467 56.836 0.631 RESID 14 (K): CB 28.915 28.915 29.646 -0.731 RESID 14 (K): H 7.978 7.978 7.867 0.111 RESID 15 (I): N 118.640 118.640 119.856 -1.216 RESID 15 (I): HA 4.567 4.567 4.425 0.142 RESID 15 (I): CA 59.621 59.621 59.171 0.450 RESID 15 (I): CB 41.173 41.173 40.526 0.647 RESID 15 (I): H 7.508 7.508 7.856 -0.348 RESID 16 (S): N 124.827 124.827 121.872 2.955 RESID 16 (S): HA 4.559 4.559 4.659 -0.100 RESID 16 (S): CA 57.422 57.422 57.074 0.348 RESID 16 (S): CB 65.249 65.249 64.660 0.589 RESID 16 (S): H 9.220 9.220 8.616 0.604 RESID 17 (Q): N 120.457 120.457 127.588 -7.131 RESID 17 (Q): HA 3.751 3.751 4.001 -0.250 RESID 17 (Q): CA 61.277 61.277 59.213 2.064 RESID 17 (Q): CB 29.601 29.601 28.301 1.300 RESID 17 (Q): H 9.364 9.364 9.064 0.300 RESID 18 (S): N 112.796 112.796 117.350 -4.554 RESID 18 (S): HA 4.739 4.739 4.015 0.724 RESID 18 (S): CA 63.145 63.145 62.252 0.893 RESID 18 (S): CB 65.724 65.724 62.624 3.100 RESID 18 (S): H 8.680 8.680 8.216 0.464 RESID 19 (E): N 124.363 124.363 121.961 2.402 RESID 19 (E): HA 4.070 4.070 4.079 -0.009 RESID 19 (E): CA 59.310 59.310 58.516 0.794 RESID 19 (E): CB 30.191 30.191 29.255 0.936 RESID 19 (E): H 8.145 8.145 7.639 0.506 RESID 20 (L): N 119.741 119.741 121.966 -2.225 RESID 20 (L): HA 4.100 4.100 3.843 0.257 RESID 20 (L): CA 58.107 58.107 57.886 0.221 RESID 20 (L): CB 41.555 41.555 41.487 0.068 RESID 20 (L): H 8.161 8.161 8.619 -0.458 RESID 21 (A): N 119.970 119.970 121.723 -1.753 RESID 21 (A): HA 3.689 3.689 3.917 -0.228 RESID 21 (A): CA 55.820 55.820 55.309 0.511 RESID 21 (A): CB 17.398 17.398 17.931 -0.533 RESID 21 (A): H 8.436 8.436 8.840 -0.404 RESID 22 (A): N 117.873 117.873 121.363 -3.490 RESID 22 (A): HA 4.204 4.204 3.997 0.207 RESID 22 (A): CA 55.061 55.061 54.671 0.390 RESID 22 (A): CB 18.235 18.235 18.479 -0.244 RESID 22 (A): H 7.709 7.709 7.472 0.237 RESID 23 (L): N 118.771 118.771 119.174 -0.403 RESID 23 (L): HA 3.915 3.915 3.547 0.368 RESID 23 (L): CA 57.650 57.650 57.296 0.354 RESID 23 (L): CB 41.934 41.934 40.680 1.254 RESID 23 (L): H 7.543 7.543 8.391 -0.848 RESID 24 (L): N 114.703 114.703 118.224 -3.521 RESID 24 (L): HA 4.262 4.262 4.246 0.016 RESID 24 (L): CA 55.851 55.851 57.002 -1.151 RESID 24 (L): CB 43.983 43.983 41.903 2.080 RESID 24 (L): H 7.430 7.430 8.781 -1.351 RESID 25 (E): N 115.450 115.450 114.473 0.977 RESID 25 (E): HA 3.906 3.906 4.046 -0.140 RESID 25 (E): CA 57.786 57.786 57.148 0.638 RESID 25 (E): CB 27.543 27.543 27.668 -0.125 RESID 25 (E): H 7.987 7.987 8.076 -0.089 RESID 26 (V): N 110.029 110.029 112.946 -2.917 RESID 26 (V): HA 4.840 4.840 4.856 -0.016 RESID 26 (V): CA 58.831 58.831 59.501 -0.670 RESID 26 (V): CB 35.589 35.589 35.121 0.468 RESID 26 (V): H 7.908 7.908 8.122 -0.214 RESID 27 (S): N 114.372 114.372 116.106 -1.734 RESID 27 (S): HA 4.761 4.761 4.581 0.180 RESID 27 (S): CA 56.661 56.661 57.620 -0.959 RESID 27 (S): CB 62.712 62.712 63.932 -1.220 RESID 27 (S): H 8.401 8.401 8.097 0.304 RESID 28 (R): N 115.199 115.199 122.301 -7.102 RESID 28 (R): HA 3.730 3.730 4.002 -0.272 RESID 28 (R): CA 60.378 60.378 60.452 -0.074 RESID 28 (R): CB 29.600 29.600 29.871 -0.271 RESID 28 (R): H 8.150 8.150 8.991 -0.841 RESID 29 (Q): N 117.559 117.559 117.194 0.365 RESID 29 (Q): HA 4.112 4.112 4.105 0.007 RESID 29 (Q): CA 59.635 59.635 59.499 0.136 RESID 29 (Q): CB 28.118 28.118 28.163 -0.045 RESID 29 (Q): H 8.674 8.674 8.894 -0.220 RESID 30 (T): N 119.900 119.900 116.810 3.090 RESID 30 (T): HA 4.373 4.373 4.275 0.098 RESID 30 (T): CA 68.235 68.235 65.735 2.500 RESID 30 (T): CB 66.938 66.938 68.459 -1.521 RESID 30 (T): H 7.995 7.995 7.497 0.498 RESID 31 (I): N 119.083 119.083 123.409 -4.326 RESID 31 (I): HA 3.744 3.744 3.778 -0.034 RESID 31 (I): CA 62.316 62.316 63.838 -1.522 RESID 31 (I): CB 35.627 35.627 36.494 -0.867 RESID 31 (I): H 7.118 7.118 7.704 -0.586 RESID 32 (N): N 118.406 118.406 119.333 -0.927 RESID 32 (N): HA 4.326 4.326 4.431 -0.105 RESID 32 (N): CA 57.617 57.617 57.231 0.386 RESID 32 (N): CB 39.496 39.496 38.462 1.034 RESID 32 (N): H 8.533 8.533 9.140 -0.607 RESID 33 (G): N 125.014 125.014 108.938 16.076 RESID 33 (G): CA 47.690 47.690 47.113 0.577 RESID 33 (G): H 8.477 8.477 8.723 -0.246 RESID 34 (I): N 122.677 122.677 122.925 -0.248 RESID 34 (I): HA 4.257 4.257 3.803 0.454 RESID 34 (I): CA 65.252 65.252 64.344 0.909 RESID 34 (I): CB 38.836 38.836 37.926 0.910 RESID 34 (I): H 8.178 8.178 7.279 0.899 RESID 35 (E): N 120.928 120.928 120.064 0.864 RESID 35 (E): HA 4.163 4.163 3.997 0.166 RESID 35 (E): CA 60.330 60.330 59.822 0.508 RESID 35 (E): CB 29.402 29.402 29.479 -0.077 RESID 35 (E): H 8.537 8.537 8.550 -0.013 RESID 36 (K): N 116.174 116.174 117.275 -1.101 RESID 36 (K): HA 4.470 4.470 4.157 0.313 RESID 36 (K): CA 56.029 56.029 56.158 -0.129 RESID 36 (K): CB 32.489 32.489 32.025 0.464 RESID 36 (K): H 7.978 7.978 8.459 -0.481 RESID 37 (N): N 114.939 114.939 115.110 -0.171 RESID 37 (N): HA 4.668 4.668 4.350 0.318 RESID 37 (N): CA 55.052 55.052 54.105 0.946 RESID 37 (N): CB 37.529 37.529 37.172 0.357 RESID 37 (N): H 8.150 8.150 8.206 -0.056 RESID 38 (K): N 115.469 115.469 119.042 -3.573 RESID 38 (K): HA 4.385 4.385 4.069 0.316 RESID 38 (K): CA 56.760 56.760 58.592 -1.832 RESID 38 (K): CB 33.593 33.593 33.368 0.225 RESID 38 (K): H 8.586 8.586 8.183 0.403 RESID 39 (Y): N 117.011 117.011 112.758 4.253 RESID 39 (Y): HA 4.619 4.619 4.798 -0.179 RESID 39 (Y): CA 56.000 56.000 55.543 0.457 RESID 39 (Y): CB 40.453 40.453 39.401 1.052 RESID 39 (Y): H 7.028 7.028 6.961 0.067 RESID 40 (N): N 123.592 123.592 119.844 3.748 RESID 40 (N): HA 5.181 5.181 4.857 0.324 RESID 40 (N): CA 50.235 50.235 51.298 -1.063 RESID 40 (N): CB 39.026 39.026 38.807 0.219 RESID 40 (N): H 8.618 8.618 8.575 0.043 RESID 41 (P): HA 3.764 3.764 4.547 -0.783 RESID 41 (P): CA 63.048 63.048 62.463 0.585 RESID 41 (P): CB 32.133 32.133 32.303 -0.170 RESID 42 (S): N 125.240 125.240 115.950 9.290 RESID 42 (S): HA 4.530 4.530 4.361 0.169 RESID 42 (S): CA 58.052 58.052 57.657 0.395 RESID 42 (S): CB 64.643 64.643 63.940 0.703 RESID 42 (S): H 7.798 7.798 8.105 -0.307 RESID 43 (L): N 121.149 121.149 125.113 -3.964 RESID 43 (L): HA 3.865 3.865 4.019 -0.154 RESID 43 (L): CA 58.851 58.851 58.528 0.323 RESID 43 (L): CB 41.406 41.406 41.621 -0.215 RESID 43 (L): H 9.134 9.134 8.746 0.388 RESID 44 (Q): N 115.817 115.817 118.895 -3.078 RESID 44 (Q): HA 3.692 3.692 4.090 -0.398 RESID 44 (Q): CA 60.645 60.645 59.386 1.259 RESID 44 (Q): CB 28.800 28.800 28.287 0.513 RESID 44 (Q): H 8.743 8.743 8.623 0.120 RESID 45 (L): N 119.397 119.397 119.065 0.332 RESID 45 (L): HA 3.888 3.888 3.994 -0.106 RESID 45 (L): CA 55.056 55.056 57.490 -2.434 RESID 45 (L): CB 41.177 41.177 41.469 -0.292 RESID 45 (L): H 7.895 7.895 8.023 -0.128 RESID 46 (A): N 120.694 120.694 122.657 -1.963 RESID 46 (A): HA 3.992 3.992 3.940 0.052 RESID 46 (A): CA 56.078 56.078 55.343 0.735 RESID 46 (A): CB 19.953 19.953 18.057 1.896 RESID 46 (A): H 8.437 8.437 8.725 -0.288 RESID 47 (L): N 116.298 116.298 118.701 -2.403 RESID 47 (L): HA 4.155 4.155 3.901 0.254 RESID 47 (L): CA 58.051 58.051 58.107 -0.056 RESID 47 (L): CB 42.583 42.583 41.593 0.990 RESID 47 (L): H 8.552 8.552 8.860 -0.308 RESID 48 (K): N 120.836 120.836 119.970 0.866 RESID 48 (K): HA 3.523 3.523 3.937 -0.414 RESID 48 (K): CA 60.462 60.462 60.180 0.282 RESID 48 (K): CB 33.135 33.135 32.465 0.670 RESID 48 (K): H 7.863 7.863 8.204 -0.341 RESID 49 (I): N 120.259 120.259 120.382 -0.123 RESID 49 (I): HA 3.564 3.564 3.903 -0.339 RESID 49 (I): CA 67.534 67.534 65.426 2.108 RESID 49 (I): CB 38.203 38.203 37.934 0.270 RESID 49 (I): H 8.621 8.621 8.575 0.046 RESID 50 (A): N 120.672 120.672 123.633 -2.961 RESID 50 (A): HA 4.019 4.019 4.230 -0.211 RESID 50 (A): CA 56.007 56.007 55.026 0.981 RESID 50 (A): CB 18.555 18.555 18.473 0.082 RESID 50 (A): H 8.033 8.033 8.586 -0.553 RESID 51 (Y): N 117.393 117.393 120.829 -3.436 RESID 51 (Y): HA 4.306 4.306 4.035 0.271 RESID 51 (Y): CA 61.927 61.927 62.051 -0.124 RESID 51 (Y): CB 38.773 38.773 38.487 0.286 RESID 51 (Y): H 8.108 8.108 8.773 -0.665 RESID 52 (Y): N 118.419 118.419 118.101 0.318 RESID 52 (Y): HA 4.290 4.290 4.222 0.068 RESID 52 (Y): CA 63.165 63.165 61.800 1.365 RESID 52 (Y): CB 38.028 38.028 38.885 -0.857 RESID 52 (Y): H 8.891 8.891 8.836 0.054 RESID 53 (L): N 115.657 115.657 117.191 -1.534 RESID 53 (L): HA 4.470 4.470 4.320 0.150 RESID 53 (L): CA 54.620 54.620 55.110 -0.490 RESID 53 (L): CB 40.646 40.646 41.861 -1.215 RESID 53 (L): H 8.182 8.182 8.699 -0.517 RESID 54 (N): N 122.127 122.127 117.496 4.631 RESID 54 (N): HA 4.408 4.408 4.346 0.062 RESID 54 (N): CA 54.168 54.168 54.352 -0.184 RESID 54 (N): CB 38.167 38.167 36.907 1.260 RESID 54 (N): H 8.048 8.048 7.938 0.110 RESID 55 (T): N 115.087 115.087 115.767 -0.680 RESID 55 (T): HA 4.902 4.902 4.716 0.186 RESID 55 (T): CA 60.449 60.449 60.206 0.243 RESID 55 (T): CB 75.269 75.269 70.885 4.384 RESID 55 (T): H 8.134 8.134 7.833 0.301 RESID 56 (P): HA 4.589 4.589 4.511 0.078 RESID 56 (P): CA 63.145 63.145 63.182 -0.037 RESID 56 (P): CB 32.481 32.481 32.534 -0.053 RESID 57 (L): N 127.729 127.729 127.266 0.463 RESID 57 (L): HA 3.990 3.990 4.099 -0.109 RESID 57 (L): CA 60.498 60.498 58.860 1.638 RESID 57 (L): CB 42.043 42.043 42.228 -0.185 RESID 57 (L): H 9.788 9.788 8.604 1.184 RESID 58 (E): N 123.764 123.764 119.484 4.280 RESID 58 (E): HA 4.834 4.834 4.324 0.510 RESID 58 (E): CA 59.038 59.038 58.921 0.117 RESID 58 (E): CB 29.608 29.608 28.931 0.677 RESID 58 (E): H 9.188 9.188 8.624 0.564 RESID 59 (D): N 117.867 117.867 117.931 -0.064 RESID 59 (D): HA 4.601 4.601 4.425 0.176 RESID 59 (D): CA 56.173 56.173 56.186 -0.013 RESID 59 (D): CB 40.541 40.541 40.567 -0.026 RESID 59 (D): H 7.910 7.910 8.237 -0.327 RESID 60 (I): N 119.503 119.503 117.981 1.522 RESID 60 (I): HA 3.511 3.511 3.677 -0.166 RESID 60 (I): CA 64.347 64.347 64.071 0.276 RESID 60 (I): CB 39.966 39.966 38.688 1.278 RESID 60 (I): H 8.104 8.104 7.268 0.836 RESID 61 (F): N 116.398 116.398 117.661 -1.263 RESID 61 (F): HA 5.460 5.460 5.563 -0.103 RESID 61 (F): CA 56.008 56.008 55.345 0.663 RESID 61 (F): CB 42.831 42.831 39.886 2.945 RESID 61 (F): H 8.463 8.463 8.670 -0.207 RESID 62 (Q): N 117.212 117.212 121.049 -3.837 RESID 62 (Q): HA 5.001 5.001 4.878 0.123 RESID 62 (Q): CA 54.579 54.579 53.704 0.875 RESID 62 (Q): CB 32.378 32.378 31.604 0.774 RESID 62 (Q): H 8.572 8.572 9.194 -0.622 RESID 63 (W): N 125.622 125.622 127.497 -1.875 RESID 63 (W): HA 5.176 5.176 5.025 0.151 RESID 63 (W): CA 57.152 57.152 57.059 0.093 RESID 63 (W): CB 31.254 31.254 30.610 0.644 RESID 63 (W): H 9.278 9.278 8.870 0.408 RESID 64 (Q): N 126.649 126.649 127.495 -0.846 RESID 64 (Q): HA 4.206 4.206 4.527 -0.321 RESID 64 (Q): CA 51.887 51.887 52.653 -0.766 RESID 64 (Q): CB 31.164 31.164 29.251 1.913 RESID 64 (Q): H 7.841 7.841 7.502 0.339 RESID 65 (P): HA 4.606 4.606 3.720 0.886 RESID 65 (P): CA 62.102 62.102 62.737 -0.635 RESID 65 (P): CB 32.050 32.050 32.176 -0.126 N HA C CA CB H RESID 3 (I): 1.735 0.144 ----- 0.964 0.258 -0.016 RESID 4 (N): -2.395 0.098 ----- -0.364 1.754 0.501 RESID 5 (N): -1.958 0.525 ----- -0.712 1.140 0.161 RESID 6 (L): -2.386 -0.085 ----- 0.730 -0.263 -0.868 RESID 7 (K): 0.083 -0.384 ----- 1.894 1.623 0.346 RESID 8 (L): -4.106 -0.000 ----- 0.889 0.524 -0.080 RESID 9 (I): 0.001 0.215 ----- -1.886 -0.716 -0.572 RESID 10 (R): -0.083 0.036 ----- 1.103 -1.122 0.165 RESID 11 (E): -1.453 0.036 ----- 1.081 0.368 0.837 RESID 12 (K): 2.839 0.136 ----- 0.545 0.197 0.757 RESID 13 (K): 1.185 0.087 ----- -0.263 0.091 -0.418 RESID 14 (K): 0.129 -0.016 ----- 0.631 -0.731 0.111 RESID 15 (I): -1.216 0.142 ----- 0.450 0.647 -0.348 RESID 16 (S): 2.955 -0.100 ----- 0.348 0.589 0.604 RESID 17 (Q): -7.131 -0.250 ----- 2.064 1.300 0.300 RESID 18 (S): -4.554 0.724 ----- 0.893 3.100 0.464 RESID 19 (E): 2.402 -0.009 ----- 0.794 0.936 0.506 RESID 20 (L): -2.225 0.257 ----- 0.221 0.068 -0.458 RESID 21 (A): -1.753 -0.228 ----- 0.511 -0.533 -0.404 RESID 22 (A): -3.490 0.207 ----- 0.390 -0.244 0.237 RESID 23 (L): -0.403 0.368 ----- 0.354 1.254 -0.848 RESID 24 (L): -3.521 0.016 ----- -1.151 2.080 -1.351 RESID 25 (E): 0.977 -0.140 ----- 0.638 -0.125 -0.089 RESID 26 (V): -2.917 -0.016 ----- -0.670 0.468 -0.214 RESID 27 (S): -1.734 0.180 ----- -0.959 -1.220 0.304 RESID 28 (R): -7.102 -0.272 ----- -0.074 -0.271 -0.841 RESID 29 (Q): 0.365 0.007 ----- 0.136 -0.045 -0.220 RESID 30 (T): 3.090 0.098 ----- 2.500 -1.521 0.498 RESID 31 (I): -4.326 -0.034 ----- -1.522 -0.867 -0.586 RESID 32 (N): -0.927 -0.105 ----- 0.386 1.034 -0.607 RESID 33 (G): 16.076 ----- ----- 0.577 ----- -0.246 RESID 34 (I): -0.248 0.454 ----- 0.909 0.910 0.899 RESID 35 (E): 0.864 0.166 ----- 0.508 -0.077 -0.013 RESID 36 (K): -1.101 0.313 ----- -0.129 0.464 -0.481 RESID 37 (N): -0.171 0.318 ----- 0.946 0.357 -0.056 RESID 38 (K): -3.573 0.316 ----- -1.832 0.225 0.403 RESID 39 (Y): 4.253 -0.179 ----- 0.457 1.052 0.067 RESID 40 (N): 3.748 0.324 ----- -1.063 0.219 0.043 RESID 41 (P): ----- -0.783 ----- 0.585 -0.170 ----- RESID 42 (S): 9.290 0.169 ----- 0.395 0.703 -0.307 RESID 43 (L): -3.964 -0.154 ----- 0.323 -0.215 0.388 RESID 44 (Q): -3.078 -0.398 ----- 1.259 0.513 0.120 RESID 45 (L): 0.332 -0.106 ----- -2.434 -0.292 -0.128 RESID 46 (A): -1.963 0.052 ----- 0.735 1.896 -0.288 RESID 47 (L): -2.403 0.254 ----- -0.056 0.990 -0.308 RESID 48 (K): 0.866 -0.414 ----- 0.282 0.670 -0.341 RESID 49 (I): -0.123 -0.339 ----- 2.108 0.270 0.046 RESID 50 (A): -2.961 -0.211 ----- 0.981 0.082 -0.553 RESID 51 (Y): -3.436 0.271 ----- -0.124 0.286 -0.665 RESID 52 (Y): 0.318 0.068 ----- 1.365 -0.857 0.054 RESID 53 (L): -1.534 0.150 ----- -0.490 -1.215 -0.517 RESID 54 (N): 4.631 0.062 ----- -0.184 1.260 0.110 RESID 55 (T): -0.680 0.186 ----- 0.243 4.384 0.301 RESID 56 (P): ----- 0.078 ----- -0.037 -0.053 ----- RESID 57 (L): 0.463 -0.109 ----- 1.638 -0.185 1.184 RESID 58 (E): 4.280 0.510 ----- 0.117 0.677 0.564 RESID 59 (D): -0.064 0.176 ----- -0.013 -0.026 -0.327 RESID 60 (I): 1.522 -0.166 ----- 0.276 1.278 0.836 RESID 61 (F): -1.263 -0.103 ----- 0.663 2.945 -0.207 RESID 62 (Q): -3.837 0.123 ----- 0.875 0.774 -0.622 RESID 63 (W): -1.875 0.151 ----- 0.093 0.644 0.408 RESID 64 (Q): -0.846 -0.321 ----- -0.766 1.913 0.339 RESID 65 (P): ----- 0.886 ----- -0.635 -0.126 ----- DATA CS_STAT_INFO N RMS: 3.594 ppm Count: 61 Average Difference: 0.336 +/- 3.608 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 65 Average Difference: -0.062 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 64 Average Difference: -0.272 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 63 Average Difference: -0.449 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 61 Average Difference: 0.011 +/- 0.511 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 120.597 3.133 RESID 2 (I): HA 4.987 4.987 4.807 0.180 RESID 2 (I): CA 60.330 60.330 60.230 0.100 RESID 2 (I): CB 39.577 39.577 40.294 -0.717 RESID 2 (I): H 8.813 8.813 8.093 0.720 RESID 3 (I): N 129.451 129.451 128.073 1.378 RESID 3 (I): HA 4.314 4.314 4.162 0.152 RESID 3 (I): CA 60.712 60.712 60.974 -0.262 RESID 3 (I): CB 38.857 38.857 39.023 -0.166 RESID 3 (I): H 9.355 9.355 9.199 0.156 RESID 4 (N): N 124.242 124.242 126.729 -2.487 RESID 4 (N): HA 5.450 5.450 5.111 0.339 RESID 4 (N): CA 51.740 51.740 51.676 0.064 RESID 4 (N): CB 41.558 41.558 39.422 2.136 RESID 4 (N): H 8.823 8.823 8.807 0.016 RESID 5 (N): N 121.916 121.916 125.515 -3.599 RESID 5 (N): HA 5.380 5.380 4.749 0.631 RESID 5 (N): CA 52.021 52.021 53.661 -1.640 RESID 5 (N): CB 40.137 40.137 38.445 1.692 RESID 5 (N): H 9.356 9.356 9.288 0.068 RESID 6 (L): N 120.873 120.873 122.498 -1.625 RESID 6 (L): HA 3.742 3.742 3.804 -0.062 RESID 6 (L): CA 60.105 60.105 59.325 0.780 RESID 6 (L): CB 41.355 41.355 41.508 -0.153 RESID 6 (L): H 8.419 8.419 9.037 -0.618 RESID 7 (K): N 118.232 118.232 118.326 -0.094 RESID 7 (K): HA 3.885 3.885 3.996 -0.111 RESID 7 (K): CA 60.857 60.857 59.133 1.724 RESID 7 (K): CB 32.853 32.853 31.011 1.842 RESID 7 (K): H 8.820 8.820 8.498 0.322 RESID 8 (L): N 116.679 116.679 120.722 -4.043 RESID 8 (L): HA 4.114 4.114 4.139 -0.025 RESID 8 (L): CA 58.218 58.218 57.255 0.963 RESID 8 (L): CB 42.578 42.578 42.121 0.457 RESID 8 (L): H 7.443 7.443 7.455 -0.012 RESID 9 (I): N 119.043 119.043 119.103 -0.060 RESID 9 (I): HA 3.779 3.779 3.560 0.219 RESID 9 (I): CA 63.406 63.406 65.316 -1.910 RESID 9 (I): CB 36.925 36.925 37.647 -0.722 RESID 9 (I): H 8.133 8.133 8.676 -0.543 RESID 10 (R): N 120.200 120.200 120.151 0.049 RESID 10 (R): HA 3.842 3.842 3.825 0.017 RESID 10 (R): CA 61.277 61.277 60.086 1.191 RESID 10 (R): CB 29.034 29.034 30.131 -1.097 RESID 10 (R): H 9.128 9.128 8.963 0.165 RESID 11 (E): N 116.457 116.457 117.449 -0.992 RESID 11 (E): HA 4.114 4.114 4.085 0.029 RESID 11 (E): CA 59.936 59.936 58.936 1.000 RESID 11 (E): CB 29.464 29.464 29.024 0.440 RESID 11 (E): H 8.555 8.555 7.873 0.682 RESID 12 (K): N 122.500 122.500 119.787 2.713 RESID 12 (K): HA 4.163 4.163 4.027 0.136 RESID 12 (K): CA 59.966 59.966 59.330 0.636 RESID 12 (K): CB 32.548 32.548 32.252 0.296 RESID 12 (K): H 8.169 8.169 7.485 0.684 RESID 13 (K): N 116.690 116.690 118.120 -1.430 RESID 13 (K): HA 4.265 4.265 4.181 0.084 RESID 13 (K): CA 55.620 55.620 57.093 -1.473 RESID 13 (K): CB 32.099 32.099 32.277 -0.178 RESID 13 (K): H 7.748 7.748 8.207 -0.459 RESID 14 (K): N 115.251 115.251 112.554 2.697 RESID 14 (K): HA 3.914 3.914 3.941 -0.027 RESID 14 (K): CA 57.467 57.467 57.191 0.276 RESID 14 (K): CB 28.915 28.915 30.174 -1.258 RESID 14 (K): H 7.978 7.978 8.232 -0.254 RESID 15 (I): N 118.640 118.640 120.365 -1.725 RESID 15 (I): HA 4.567 4.567 4.400 0.167 RESID 15 (I): CA 59.621 59.621 59.018 0.603 RESID 15 (I): CB 41.173 41.173 40.663 0.510 RESID 15 (I): H 7.508 7.508 7.469 0.039 RESID 16 (S): N 124.827 124.827 123.561 1.266 RESID 16 (S): HA 4.559 4.559 4.682 -0.123 RESID 16 (S): CA 57.422 57.422 57.674 -0.252 RESID 16 (S): CB 65.249 65.249 64.948 0.301 RESID 16 (S): H 9.220 9.220 9.902 -0.682 RESID 17 (Q): N 120.457 120.457 122.260 -1.803 RESID 17 (Q): HA 3.751 3.751 3.994 -0.243 RESID 17 (Q): CA 61.277 61.277 59.509 1.768 RESID 17 (Q): CB 29.601 29.601 27.859 1.742 RESID 17 (Q): H 9.364 9.364 9.019 0.345 RESID 18 (S): N 112.796 112.796 116.708 -3.912 RESID 18 (S): HA 4.739 4.739 4.061 0.678 RESID 18 (S): CA 63.145 63.145 61.853 1.292 RESID 18 (S): CB 65.724 65.724 62.643 3.081 RESID 18 (S): H 8.680 8.680 8.687 -0.007 RESID 19 (E): N 124.363 124.363 121.521 2.842 RESID 19 (E): HA 4.070 4.070 4.080 -0.010 RESID 19 (E): CA 59.310 59.310 58.511 0.799 RESID 19 (E): CB 30.191 30.191 29.436 0.755 RESID 19 (E): H 8.145 8.145 7.583 0.562 RESID 20 (L): N 119.741 119.741 122.154 -2.413 RESID 20 (L): HA 4.100 4.100 3.967 0.133 RESID 20 (L): CA 58.107 58.107 57.726 0.381 RESID 20 (L): CB 41.555 41.555 41.502 0.053 RESID 20 (L): H 8.161 8.161 8.074 0.087 RESID 21 (A): N 119.970 119.970 121.320 -1.350 RESID 21 (A): HA 3.689 3.689 3.925 -0.236 RESID 21 (A): CA 55.820 55.820 55.194 0.626 RESID 21 (A): CB 17.398 17.398 17.989 -0.591 RESID 21 (A): H 8.436 8.436 8.874 -0.438 RESID 22 (A): N 117.873 117.873 121.482 -3.609 RESID 22 (A): HA 4.204 4.204 3.995 0.209 RESID 22 (A): CA 55.061 55.061 54.657 0.404 RESID 22 (A): CB 18.235 18.235 18.425 -0.190 RESID 22 (A): H 7.709 7.709 7.510 0.199 RESID 23 (L): N 118.771 118.771 118.280 0.491 RESID 23 (L): HA 3.915 3.915 3.579 0.336 RESID 23 (L): CA 57.650 57.650 56.673 0.977 RESID 23 (L): CB 41.934 41.934 41.402 0.532 RESID 23 (L): H 7.543 7.543 7.596 -0.053 RESID 24 (L): N 114.703 114.703 115.859 -1.156 RESID 24 (L): HA 4.262 4.262 4.171 0.091 RESID 24 (L): CA 55.851 55.851 56.587 -0.736 RESID 24 (L): CB 43.983 43.983 42.601 1.382 RESID 24 (L): H 7.430 7.430 7.911 -0.481 RESID 25 (E): N 115.450 115.450 113.895 1.555 RESID 25 (E): HA 3.906 3.906 3.972 -0.066 RESID 25 (E): CA 57.786 57.786 56.986 0.800 RESID 25 (E): CB 27.543 27.543 27.601 -0.058 RESID 25 (E): H 7.987 7.987 8.087 -0.100 RESID 26 (V): N 110.029 110.029 112.858 -2.829 RESID 26 (V): HA 4.840 4.840 4.583 0.257 RESID 26 (V): CA 58.831 58.831 59.360 -0.529 RESID 26 (V): CB 35.589 35.589 35.377 0.212 RESID 26 (V): H 7.908 7.908 8.027 -0.119 RESID 27 (S): N 114.372 114.372 116.483 -2.111 RESID 27 (S): HA 4.761 4.761 4.551 0.210 RESID 27 (S): CA 56.661 56.661 58.394 -1.733 RESID 27 (S): CB 62.712 62.712 64.259 -1.547 RESID 27 (S): H 8.401 8.401 8.272 0.129 RESID 28 (R): N 115.199 115.199 123.310 -8.111 RESID 28 (R): HA 3.730 3.730 4.000 -0.270 RESID 28 (R): CA 60.378 60.378 60.125 0.253 RESID 28 (R): CB 29.600 29.600 30.208 -0.608 RESID 28 (R): H 8.150 8.150 8.952 -0.802 RESID 29 (Q): N 117.559 117.559 116.595 0.964 RESID 29 (Q): HA 4.112 4.112 4.110 0.002 RESID 29 (Q): CA 59.635 59.635 59.821 -0.186 RESID 29 (Q): CB 28.118 28.118 27.756 0.362 RESID 29 (Q): H 8.674 8.674 8.944 -0.270 RESID 30 (T): N 119.900 119.900 116.711 3.189 RESID 30 (T): HA 4.373 4.373 4.391 -0.018 RESID 30 (T): CA 68.235 68.235 66.403 1.832 RESID 30 (T): CB 66.938 66.938 68.471 -1.533 RESID 30 (T): H 7.995 7.995 7.867 0.128 RESID 31 (I): N 119.083 119.083 122.404 -3.321 RESID 31 (I): HA 3.744 3.744 3.811 -0.067 RESID 31 (I): CA 62.316 62.316 63.945 -1.629 RESID 31 (I): CB 35.627 35.627 36.698 -1.071 RESID 31 (I): H 7.118 7.118 7.540 -0.422 RESID 32 (N): N 118.406 118.406 119.256 -0.850 RESID 32 (N): HA 4.326 4.326 4.481 -0.155 RESID 32 (N): CA 57.617 57.617 56.573 1.044 RESID 32 (N): CB 39.496 39.496 38.005 1.491 RESID 32 (N): H 8.533 8.533 8.938 -0.405 RESID 33 (G): N 125.014 125.014 109.019 15.995 RESID 33 (G): CA 47.690 47.690 46.892 0.798 RESID 33 (G): H 8.477 8.477 8.906 -0.429 RESID 34 (I): N 122.677 122.677 123.307 -0.630 RESID 34 (I): HA 4.257 4.257 3.960 0.297 RESID 34 (I): CA 65.252 65.252 64.539 0.713 RESID 34 (I): CB 38.836 38.836 38.075 0.761 RESID 34 (I): H 8.178 8.178 7.784 0.394 RESID 35 (E): N 120.928 120.928 119.126 1.802 RESID 35 (E): HA 4.163 4.163 4.001 0.162 RESID 35 (E): CA 60.330 60.330 58.991 1.339 RESID 35 (E): CB 29.402 29.402 29.728 -0.326 RESID 35 (E): H 8.537 8.537 8.406 0.131 RESID 36 (K): N 116.174 116.174 114.850 1.324 RESID 36 (K): HA 4.470 4.470 4.262 0.208 RESID 36 (K): CA 56.029 56.029 55.876 0.153 RESID 36 (K): CB 32.489 32.489 32.458 0.031 RESID 36 (K): H 7.978 7.978 8.046 -0.067 RESID 37 (N): N 114.939 114.939 114.869 0.070 RESID 37 (N): HA 4.668 4.668 4.408 0.260 RESID 37 (N): CA 55.052 55.052 54.650 0.402 RESID 37 (N): CB 37.529 37.529 36.708 0.821 RESID 37 (N): H 8.150 8.150 8.067 0.083 RESID 38 (K): N 115.469 115.469 117.386 -1.917 RESID 38 (K): HA 4.385 4.385 4.036 0.349 RESID 38 (K): CA 56.760 56.760 58.526 -1.766 RESID 38 (K): CB 33.593 33.593 33.071 0.522 RESID 38 (K): H 8.586 8.586 8.274 0.312 RESID 39 (Y): N 117.011 117.011 113.043 3.968 RESID 39 (Y): HA 4.619 4.619 4.757 -0.138 RESID 39 (Y): CA 56.000 56.000 55.435 0.565 RESID 39 (Y): CB 40.453 40.453 39.216 1.237 RESID 39 (Y): H 7.028 7.028 6.929 0.098 RESID 40 (N): N 123.592 123.592 119.662 3.930 RESID 40 (N): HA 5.181 5.181 4.988 0.193 RESID 40 (N): CA 50.235 50.235 50.597 -0.362 RESID 40 (N): CB 39.026 39.026 39.542 -0.516 RESID 40 (N): H 8.618 8.618 8.549 0.069 RESID 41 (P): HA 3.764 3.764 4.433 -0.669 RESID 41 (P): CA 63.048 63.048 62.548 0.500 RESID 41 (P): CB 32.133 32.133 32.121 0.012 RESID 42 (S): N 125.240 125.240 115.068 10.172 RESID 42 (S): HA 4.530 4.530 4.309 0.221 RESID 42 (S): CA 58.052 58.052 58.417 -0.365 RESID 42 (S): CB 64.643 64.643 63.980 0.663 RESID 42 (S): H 7.798 7.798 8.202 -0.404 RESID 43 (L): N 121.149 121.149 124.977 -3.828 RESID 43 (L): HA 3.865 3.865 4.036 -0.171 RESID 43 (L): CA 58.851 58.851 58.540 0.311 RESID 43 (L): CB 41.406 41.406 41.557 -0.151 RESID 43 (L): H 9.134 9.134 8.722 0.412 RESID 44 (Q): N 115.817 115.817 118.895 -3.078 RESID 44 (Q): HA 3.692 3.692 4.058 -0.366 RESID 44 (Q): CA 60.645 60.645 59.487 1.158 RESID 44 (Q): CB 28.800 28.800 28.290 0.510 RESID 44 (Q): H 8.743 8.743 8.582 0.161 RESID 45 (L): N 119.397 119.397 119.439 -0.042 RESID 45 (L): HA 3.888 3.888 3.996 -0.108 RESID 45 (L): CA 55.056 55.056 58.087 -3.031 RESID 45 (L): CB 41.177 41.177 41.147 0.030 RESID 45 (L): H 7.895 7.895 7.999 -0.104 RESID 46 (A): N 120.694 120.694 122.451 -1.757 RESID 46 (A): HA 3.992 3.992 3.784 0.208 RESID 46 (A): CA 56.078 56.078 55.373 0.705 RESID 46 (A): CB 19.953 19.953 18.122 1.831 RESID 46 (A): H 8.437 8.437 8.722 -0.285 RESID 47 (L): N 116.298 116.298 118.868 -2.570 RESID 47 (L): HA 4.155 4.155 3.903 0.252 RESID 47 (L): CA 58.051 58.051 58.179 -0.128 RESID 47 (L): CB 42.583 42.583 41.622 0.961 RESID 47 (L): H 8.552 8.552 8.815 -0.263 RESID 48 (K): N 120.836 120.836 120.116 0.720 RESID 48 (K): HA 3.523 3.523 4.058 -0.535 RESID 48 (K): CA 60.462 60.462 60.349 0.113 RESID 48 (K): CB 33.135 33.135 32.554 0.581 RESID 48 (K): H 7.863 7.863 8.666 -0.803 RESID 49 (I): N 120.259 120.259 120.289 -0.030 RESID 49 (I): HA 3.564 3.564 3.830 -0.266 RESID 49 (I): CA 67.534 67.534 65.772 1.762 RESID 49 (I): CB 38.203 38.203 37.997 0.206 RESID 49 (I): H 8.621 8.621 8.747 -0.126 RESID 50 (A): N 120.672 120.672 123.741 -3.069 RESID 50 (A): HA 4.019 4.019 4.207 -0.188 RESID 50 (A): CA 56.007 56.007 55.170 0.837 RESID 50 (A): CB 18.555 18.555 18.372 0.183 RESID 50 (A): H 8.033 8.033 8.522 -0.489 RESID 51 (Y): N 117.393 117.393 120.857 -3.464 RESID 51 (Y): HA 4.306 4.306 4.044 0.262 RESID 51 (Y): CA 61.927 61.927 62.118 -0.191 RESID 51 (Y): CB 38.773 38.773 38.573 0.200 RESID 51 (Y): H 8.108 8.108 8.952 -0.844 RESID 52 (Y): N 118.419 118.419 118.399 0.020 RESID 52 (Y): HA 4.290 4.290 4.227 0.063 RESID 52 (Y): CA 63.165 63.165 61.889 1.276 RESID 52 (Y): CB 38.028 38.028 38.855 -0.827 RESID 52 (Y): H 8.891 8.891 8.877 0.014 RESID 53 (L): N 115.657 115.657 117.079 -1.422 RESID 53 (L): HA 4.470 4.470 4.433 0.037 RESID 53 (L): CA 54.620 54.620 54.749 -0.129 RESID 53 (L): CB 40.646 40.646 42.001 -1.355 RESID 53 (L): H 8.182 8.182 8.575 -0.393 RESID 54 (N): N 122.127 122.127 116.728 5.399 RESID 54 (N): HA 4.408 4.408 4.308 0.100 RESID 54 (N): CA 54.168 54.168 54.070 0.098 RESID 54 (N): CB 38.167 38.167 37.373 0.794 RESID 54 (N): H 8.048 8.048 7.719 0.329 RESID 55 (T): N 115.087 115.087 115.184 -0.097 RESID 55 (T): HA 4.902 4.902 4.748 0.154 RESID 55 (T): CA 60.449 60.449 60.223 0.226 RESID 55 (T): CB 75.269 75.269 70.516 4.753 RESID 55 (T): H 8.134 8.134 7.971 0.163 RESID 56 (P): HA 4.589 4.589 4.497 0.092 RESID 56 (P): CA 63.145 63.145 62.666 0.479 RESID 56 (P): CB 32.481 32.481 32.403 0.078 RESID 57 (L): N 127.729 127.729 127.115 0.614 RESID 57 (L): HA 3.990 3.990 4.183 -0.193 RESID 57 (L): CA 60.498 60.498 58.652 1.846 RESID 57 (L): CB 42.043 42.043 42.302 -0.259 RESID 57 (L): H 9.788 9.788 8.595 1.193 RESID 58 (E): N 123.764 123.764 119.455 4.309 RESID 58 (E): HA 4.834 4.834 4.354 0.480 RESID 58 (E): CA 59.038 59.038 58.884 0.154 RESID 58 (E): CB 29.608 29.608 28.983 0.625 RESID 58 (E): H 9.188 9.188 8.641 0.547 RESID 59 (D): N 117.867 117.867 118.329 -0.462 RESID 59 (D): HA 4.601 4.601 4.445 0.156 RESID 59 (D): CA 56.173 56.173 55.795 0.378 RESID 59 (D): CB 40.541 40.541 40.795 -0.254 RESID 59 (D): H 7.910 7.910 8.245 -0.335 RESID 60 (I): N 119.503 119.503 117.780 1.723 RESID 60 (I): HA 3.511 3.511 3.719 -0.208 RESID 60 (I): CA 64.347 64.347 63.994 0.353 RESID 60 (I): CB 39.966 39.966 38.988 0.978 RESID 60 (I): H 8.104 8.104 7.265 0.839 RESID 61 (F): N 116.398 116.398 117.590 -1.192 RESID 61 (F): HA 5.460 5.460 5.582 -0.122 RESID 61 (F): CA 56.008 56.008 55.672 0.336 RESID 61 (F): CB 42.831 42.831 41.075 1.756 RESID 61 (F): H 8.463 8.463 8.696 -0.233 RESID 62 (Q): N 117.212 117.212 120.258 -3.046 RESID 62 (Q): HA 5.001 5.001 4.862 0.139 RESID 62 (Q): CA 54.579 54.579 53.827 0.752 RESID 62 (Q): CB 32.378 32.378 32.101 0.277 RESID 62 (Q): H 8.572 8.572 9.141 -0.569 RESID 63 (W): N 125.622 125.622 128.474 -2.852 RESID 63 (W): HA 5.176 5.176 4.861 0.315 RESID 63 (W): CA 57.152 57.152 57.337 -0.186 RESID 63 (W): CB 31.254 31.254 30.490 0.764 RESID 63 (W): H 9.278 9.278 8.898 0.380 RESID 64 (Q): N 126.649 126.649 126.151 0.498 RESID 64 (Q): HA 4.206 4.206 4.424 -0.218 RESID 64 (Q): CA 51.887 51.887 52.446 -0.559 RESID 64 (Q): CB 31.164 31.164 29.736 1.428 RESID 64 (Q): H 7.841 7.841 7.333 0.508 RESID 65 (P): HA 4.606 4.606 3.744 0.862 RESID 65 (P): CA 62.102 62.102 64.048 -1.946 RESID 65 (P): CB 32.050 32.050 32.041 0.009 N HA C CA CB H RESID 3 (I): 1.378 0.152 ----- -0.262 -0.166 0.156 RESID 4 (N): -2.487 0.339 ----- 0.064 2.136 0.016 RESID 5 (N): -3.599 0.631 ----- -1.640 1.692 0.068 RESID 6 (L): -1.625 -0.062 ----- 0.780 -0.153 -0.618 RESID 7 (K): -0.094 -0.111 ----- 1.724 1.842 0.322 RESID 8 (L): -4.043 -0.025 ----- 0.963 0.457 -0.012 RESID 9 (I): -0.060 0.219 ----- -1.910 -0.722 -0.543 RESID 10 (R): 0.049 0.017 ----- 1.191 -1.097 0.165 RESID 11 (E): -0.992 0.029 ----- 1.000 0.440 0.682 RESID 12 (K): 2.713 0.136 ----- 0.636 0.296 0.684 RESID 13 (K): -1.430 0.084 ----- -1.473 -0.178 -0.459 RESID 14 (K): 2.697 -0.027 ----- 0.276 -1.258 -0.254 RESID 15 (I): -1.725 0.167 ----- 0.603 0.510 0.039 RESID 16 (S): 1.266 -0.123 ----- -0.252 0.301 -0.682 RESID 17 (Q): -1.803 -0.243 ----- 1.768 1.742 0.345 RESID 18 (S): -3.912 0.678 ----- 1.292 3.081 -0.007 RESID 19 (E): 2.842 -0.010 ----- 0.799 0.755 0.562 RESID 20 (L): -2.413 0.133 ----- 0.381 0.053 0.087 RESID 21 (A): -1.350 -0.236 ----- 0.626 -0.591 -0.438 RESID 22 (A): -3.609 0.209 ----- 0.404 -0.190 0.199 RESID 23 (L): 0.491 0.336 ----- 0.977 0.532 -0.053 RESID 24 (L): -1.156 0.091 ----- -0.736 1.382 -0.481 RESID 25 (E): 1.555 -0.066 ----- 0.800 -0.058 -0.100 RESID 26 (V): -2.829 0.257 ----- -0.529 0.212 -0.119 RESID 27 (S): -2.111 0.210 ----- -1.733 -1.547 0.129 RESID 28 (R): -8.111 -0.270 ----- 0.253 -0.608 -0.802 RESID 29 (Q): 0.964 0.002 ----- -0.186 0.362 -0.270 RESID 30 (T): 3.189 -0.018 ----- 1.832 -1.533 0.128 RESID 31 (I): -3.321 -0.067 ----- -1.629 -1.071 -0.422 RESID 32 (N): -0.850 -0.155 ----- 1.044 1.491 -0.405 RESID 33 (G): 15.995 ----- ----- 0.798 ----- -0.429 RESID 34 (I): -0.630 0.297 ----- 0.713 0.761 0.394 RESID 35 (E): 1.802 0.162 ----- 1.339 -0.326 0.131 RESID 36 (K): 1.324 0.208 ----- 0.153 0.031 -0.067 RESID 37 (N): 0.070 0.260 ----- 0.402 0.821 0.083 RESID 38 (K): -1.917 0.349 ----- -1.766 0.522 0.312 RESID 39 (Y): 3.968 -0.138 ----- 0.565 1.237 0.098 RESID 40 (N): 3.930 0.193 ----- -0.362 -0.516 0.069 RESID 41 (P): ----- -0.669 ----- 0.500 0.012 ----- RESID 42 (S): 10.172 0.221 ----- -0.365 0.663 -0.404 RESID 43 (L): -3.828 -0.171 ----- 0.311 -0.151 0.412 RESID 44 (Q): -3.078 -0.366 ----- 1.158 0.510 0.161 RESID 45 (L): -0.042 -0.108 ----- -3.031 0.030 -0.104 RESID 46 (A): -1.757 0.208 ----- 0.705 1.831 -0.285 RESID 47 (L): -2.570 0.252 ----- -0.128 0.961 -0.263 RESID 48 (K): 0.720 -0.535 ----- 0.113 0.581 -0.803 RESID 49 (I): -0.030 -0.266 ----- 1.762 0.206 -0.126 RESID 50 (A): -3.069 -0.188 ----- 0.837 0.183 -0.489 RESID 51 (Y): -3.464 0.262 ----- -0.191 0.200 -0.844 RESID 52 (Y): 0.020 0.063 ----- 1.276 -0.827 0.014 RESID 53 (L): -1.422 0.037 ----- -0.129 -1.355 -0.393 RESID 54 (N): 5.399 0.100 ----- 0.098 0.794 0.329 RESID 55 (T): -0.097 0.154 ----- 0.226 4.753 0.163 RESID 56 (P): ----- 0.092 ----- 0.479 0.078 ----- RESID 57 (L): 0.614 -0.193 ----- 1.846 -0.259 1.193 RESID 58 (E): 4.309 0.480 ----- 0.154 0.625 0.547 RESID 59 (D): -0.462 0.156 ----- 0.378 -0.254 -0.335 RESID 60 (I): 1.723 -0.208 ----- 0.353 0.978 0.839 RESID 61 (F): -1.192 -0.122 ----- 0.336 1.756 -0.233 RESID 62 (Q): -3.046 0.139 ----- 0.752 0.277 -0.569 RESID 63 (W): -2.852 0.315 ----- -0.186 0.764 0.380 RESID 64 (Q): 0.498 -0.218 ----- -0.559 1.428 0.508 RESID 65 (P): ----- 0.862 ----- -1.946 0.009 ----- DATA CS_STAT_INFO N RMS: 3.512 ppm Count: 61 Average Difference: 0.101 +/- 3.539 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 65 Average Difference: -0.076 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 64 Average Difference: -0.215 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 63 Average Difference: -0.377 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 61 Average Difference: 0.018 +/- 0.433 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.730 123.730 121.143 2.587 RESID 2 (I): HA 4.987 4.987 4.859 0.128 RESID 2 (I): CA 60.330 60.330 60.418 -0.088 RESID 2 (I): CB 39.577 39.577 39.179 0.398 RESID 2 (I): H 8.813 8.813 8.642 0.171 RESID 3 (I): N 129.451 129.451 129.280 0.171 RESID 3 (I): HA 4.314 4.314 4.177 0.137 RESID 3 (I): CA 60.712 60.712 60.668 0.044 RESID 3 (I): CB 38.857 38.857 39.287 -0.430 RESID 3 (I): H 9.355 9.355 9.289 0.066 RESID 4 (N): N 124.242 124.242 126.435 -2.193 RESID 4 (N): HA 5.450 5.450 4.963 0.487 RESID 4 (N): CA 51.740 51.740 52.423 -0.683 RESID 4 (N): CB 41.558 41.558 39.254 2.304 RESID 4 (N): H 8.823 8.823 8.922 -0.099 RESID 5 (N): N 121.916 121.916 124.006 -2.090 RESID 5 (N): HA 5.380 5.380 4.875 0.505 RESID 5 (N): CA 52.021 52.021 52.426 -0.405 RESID 5 (N): CB 40.137 40.137 39.307 0.830 RESID 5 (N): H 9.356 9.356 9.100 0.256 RESID 6 (L): N 120.873 120.873 123.247 -2.374 RESID 6 (L): HA 3.742 3.742 3.806 -0.064 RESID 6 (L): CA 60.105 60.105 59.268 0.837 RESID 6 (L): CB 41.355 41.355 41.551 -0.196 RESID 6 (L): H 8.419 8.419 9.124 -0.705 RESID 7 (K): N 118.232 118.232 117.840 0.392 RESID 7 (K): HA 3.885 3.885 3.991 -0.106 RESID 7 (K): CA 60.857 60.857 59.108 1.749 RESID 7 (K): CB 32.853 32.853 30.790 2.063 RESID 7 (K): H 8.820 8.820 8.461 0.359 RESID 8 (L): N 116.679 116.679 120.745 -4.066 RESID 8 (L): HA 4.114 4.114 4.093 0.021 RESID 8 (L): CA 58.218 58.218 57.240 0.977 RESID 8 (L): CB 42.578 42.578 41.917 0.661 RESID 8 (L): H 7.443 7.443 7.500 -0.057 RESID 9 (I): N 119.043 119.043 118.693 0.350 RESID 9 (I): HA 3.779 3.779 3.562 0.217 RESID 9 (I): CA 63.406 63.406 65.082 -1.676 RESID 9 (I): CB 36.925 36.925 37.572 -0.647 RESID 9 (I): H 8.133 8.133 8.439 -0.306 RESID 10 (R): N 120.200 120.200 120.593 -0.393 RESID 10 (R): HA 3.842 3.842 3.863 -0.021 RESID 10 (R): CA 61.277 61.277 60.033 1.244 RESID 10 (R): CB 29.034 29.034 30.057 -1.023 RESID 10 (R): H 9.128 9.128 8.890 0.238 RESID 11 (E): N 116.457 116.457 118.037 -1.580 RESID 11 (E): HA 4.114 4.114 4.179 -0.065 RESID 11 (E): CA 59.936 59.936 58.385 1.551 RESID 11 (E): CB 29.464 29.464 28.971 0.493 RESID 11 (E): H 8.555 8.555 7.883 0.672 RESID 12 (K): N 122.500 122.500 119.432 3.068 RESID 12 (K): HA 4.163 4.163 4.074 0.089 RESID 12 (K): CA 59.966 59.966 58.598 1.368 RESID 12 (K): CB 32.548 32.548 32.753 -0.205 RESID 12 (K): H 8.169 8.169 7.748 0.421 RESID 13 (K): N 116.690 116.690 116.662 0.028 RESID 13 (K): HA 4.265 4.265 4.276 -0.011 RESID 13 (K): CA 55.620 55.620 56.051 -0.431 RESID 13 (K): CB 32.099 32.099 32.703 -0.604 RESID 13 (K): H 7.748 7.748 7.600 0.148 RESID 14 (K): N 115.251 115.251 115.794 -0.543 RESID 14 (K): HA 3.914 3.914 3.833 0.081 RESID 14 (K): CA 57.467 57.467 57.149 0.318 RESID 14 (K): CB 28.915 28.915 30.532 -1.617 RESID 14 (K): H 7.978 7.978 8.415 -0.437 RESID 15 (I): N 118.640 118.640 119.560 -0.920 RESID 15 (I): HA 4.567 4.567 4.214 0.353 RESID 15 (I): CA 59.621 59.621 59.807 -0.186 RESID 15 (I): CB 41.173 41.173 39.958 1.215 RESID 15 (I): H 7.508 7.508 7.443 0.065 RESID 16 (S): N 124.827 124.827 121.923 2.904 RESID 16 (S): HA 4.559 4.559 4.520 0.039 RESID 16 (S): CA 57.422 57.422 58.175 -0.753 RESID 16 (S): CB 65.249 65.249 64.430 0.819 RESID 16 (S): H 9.220 9.220 9.506 -0.286 RESID 17 (Q): N 120.457 120.457 123.767 -3.310 RESID 17 (Q): HA 3.751 3.751 3.954 -0.203 RESID 17 (Q): CA 61.277 61.277 60.347 0.930 RESID 17 (Q): CB 29.601 29.601 28.410 1.190 RESID 17 (Q): H 9.364 9.364 8.859 0.505 RESID 18 (S): N 112.796 112.796 115.216 -2.420 RESID 18 (S): HA 4.739 4.739 4.066 0.673 RESID 18 (S): CA 63.145 63.145 62.055 1.090 RESID 18 (S): CB 65.724 65.724 62.494 3.230 RESID 18 (S): H 8.680 8.680 8.680 -0.000 RESID 19 (E): N 124.363 124.363 122.040 2.323 RESID 19 (E): HA 4.070 4.070 4.132 -0.062 RESID 19 (E): CA 59.310 59.310 58.804 0.506 RESID 19 (E): CB 30.191 30.191 28.999 1.192 RESID 19 (E): H 8.145 8.145 8.410 -0.265 RESID 20 (L): N 119.741 119.741 122.090 -2.349 RESID 20 (L): HA 4.100 4.100 3.932 0.168 RESID 20 (L): CA 58.107 58.107 57.726 0.381 RESID 20 (L): CB 41.555 41.555 41.422 0.133 RESID 20 (L): H 8.161 8.161 8.482 -0.321 RESID 21 (A): N 119.970 119.970 121.544 -1.574 RESID 21 (A): HA 3.689 3.689 3.923 -0.234 RESID 21 (A): CA 55.820 55.820 55.123 0.697 RESID 21 (A): CB 17.398 17.398 18.074 -0.676 RESID 21 (A): H 8.436 8.436 8.791 -0.355 RESID 22 (A): N 117.873 117.873 122.609 -4.736 RESID 22 (A): HA 4.204 4.204 3.996 0.208 RESID 22 (A): CA 55.061 55.061 55.101 -0.040 RESID 22 (A): CB 18.235 18.235 18.713 -0.478 RESID 22 (A): H 7.709 7.709 8.207 -0.498 RESID 23 (L): N 118.771 118.771 116.946 1.825 RESID 23 (L): HA 3.915 3.915 3.956 -0.041 RESID 23 (L): CA 57.650 57.650 57.310 0.340 RESID 23 (L): CB 41.934 41.934 40.377 1.557 RESID 23 (L): H 7.543 7.543 8.260 -0.717 RESID 24 (L): N 114.703 114.703 120.340 -5.637 RESID 24 (L): HA 4.262 4.262 4.085 0.177 RESID 24 (L): CA 55.851 55.851 57.376 -1.525 RESID 24 (L): CB 43.983 43.983 42.405 1.578 RESID 24 (L): H 7.430 7.430 8.166 -0.736 RESID 25 (E): N 115.450 115.450 112.853 2.597 RESID 25 (E): HA 3.906 3.906 4.077 -0.171 RESID 25 (E): CA 57.786 57.786 56.984 0.802 RESID 25 (E): CB 27.543 27.543 27.643 -0.100 RESID 25 (E): H 7.987 7.987 8.041 -0.054 RESID 26 (V): N 110.029 110.029 112.788 -2.759 RESID 26 (V): HA 4.840 4.840 4.553 0.287 RESID 26 (V): CA 58.831 58.831 59.234 -0.403 RESID 26 (V): CB 35.589 35.589 34.871 0.718 RESID 26 (V): H 7.908 7.908 8.226 -0.318 RESID 27 (S): N 114.372 114.372 116.247 -1.875 RESID 27 (S): HA 4.761 4.761 4.562 0.199 RESID 27 (S): CA 56.661 56.661 58.097 -1.436 RESID 27 (S): CB 62.712 62.712 64.486 -1.774 RESID 27 (S): H 8.401 8.401 8.383 0.019 RESID 28 (R): N 115.199 115.199 125.058 -9.859 RESID 28 (R): HA 3.730 3.730 3.958 -0.228 RESID 28 (R): CA 60.378 60.378 60.442 -0.064 RESID 28 (R): CB 29.600 29.600 30.056 -0.456 RESID 28 (R): H 8.150 8.150 8.928 -0.778 RESID 29 (Q): N 117.559 117.559 117.974 -0.415 RESID 29 (Q): HA 4.112 4.112 4.183 -0.071 RESID 29 (Q): CA 59.635 59.635 59.947 -0.312 RESID 29 (Q): CB 28.118 28.118 27.682 0.436 RESID 29 (Q): H 8.674 8.674 8.837 -0.163 RESID 30 (T): N 119.900 119.900 117.400 2.500 RESID 30 (T): HA 4.373 4.373 4.296 0.077 RESID 30 (T): CA 68.235 68.235 66.572 1.663 RESID 30 (T): CB 66.938 66.938 68.461 -1.523 RESID 30 (T): H 7.995 7.995 8.157 -0.162 RESID 31 (I): N 119.083 119.083 123.102 -4.019 RESID 31 (I): HA 3.744 3.744 3.752 -0.008 RESID 31 (I): CA 62.316 62.316 64.068 -1.752 RESID 31 (I): CB 35.627 35.627 36.423 -0.796 RESID 31 (I): H 7.118 7.118 8.347 -1.229 RESID 32 (N): N 118.406 118.406 119.574 -1.168 RESID 32 (N): HA 4.326 4.326 4.587 -0.261 RESID 32 (N): CA 57.617 57.617 57.238 0.379 RESID 32 (N): CB 39.496 39.496 38.463 1.033 RESID 32 (N): H 8.533 8.533 8.832 -0.299 RESID 33 (G): N 125.014 125.014 109.182 15.832 RESID 33 (G): CA 47.690 47.690 47.191 0.499 RESID 33 (G): H 8.477 8.477 8.747 -0.270 RESID 34 (I): N 122.677 122.677 122.935 -0.258 RESID 34 (I): HA 4.257 4.257 3.629 0.628 RESID 34 (I): CA 65.252 65.252 64.528 0.724 RESID 34 (I): CB 38.836 38.836 38.025 0.811 RESID 34 (I): H 8.178 8.178 8.014 0.164 RESID 35 (E): N 120.928 120.928 119.822 1.106 RESID 35 (E): HA 4.163 4.163 3.988 0.175 RESID 35 (E): CA 60.330 60.330 59.602 0.728 RESID 35 (E): CB 29.402 29.402 29.625 -0.223 RESID 35 (E): H 8.537 8.537 8.704 -0.167 RESID 36 (K): N 116.174 116.174 117.283 -1.109 RESID 36 (K): HA 4.470 4.470 4.193 0.277 RESID 36 (K): CA 56.029 56.029 55.117 0.912 RESID 36 (K): CB 32.489 32.489 31.330 1.159 RESID 36 (K): H 7.978 7.978 8.435 -0.457 RESID 37 (N): N 114.939 114.939 114.074 0.865 RESID 37 (N): HA 4.668 4.668 4.371 0.297 RESID 37 (N): CA 55.052 55.052 54.739 0.313 RESID 37 (N): CB 37.529 37.529 36.536 0.993 RESID 37 (N): H 8.150 8.150 7.845 0.305 RESID 38 (K): N 115.469 115.469 116.969 -1.500 RESID 38 (K): HA 4.385 4.385 4.094 0.291 RESID 38 (K): CA 56.760 56.760 58.758 -1.998 RESID 38 (K): CB 33.593 33.593 33.278 0.315 RESID 38 (K): H 8.586 8.586 8.116 0.470 RESID 39 (Y): N 117.011 117.011 114.434 2.577 RESID 39 (Y): HA 4.619 4.619 4.787 -0.168 RESID 39 (Y): CA 56.000 56.000 55.463 0.537 RESID 39 (Y): CB 40.453 40.453 40.205 0.248 RESID 39 (Y): H 7.028 7.028 6.936 0.092 RESID 40 (N): N 123.592 123.592 120.270 3.322 RESID 40 (N): HA 5.181 5.181 4.936 0.245 RESID 40 (N): CA 50.235 50.235 51.849 -1.614 RESID 40 (N): CB 39.026 39.026 39.585 -0.559 RESID 40 (N): H 8.618 8.618 8.805 -0.187 RESID 41 (P): HA 3.764 3.764 4.499 -0.735 RESID 41 (P): CA 63.048 63.048 62.423 0.625 RESID 41 (P): CB 32.133 32.133 32.230 -0.097 RESID 42 (S): N 125.240 125.240 115.274 9.966 RESID 42 (S): HA 4.530 4.530 4.326 0.204 RESID 42 (S): CA 58.052 58.052 58.205 -0.153 RESID 42 (S): CB 64.643 64.643 63.691 0.952 RESID 42 (S): H 7.798 7.798 8.273 -0.475 RESID 43 (L): N 121.149 121.149 125.152 -4.003 RESID 43 (L): HA 3.865 3.865 4.041 -0.176 RESID 43 (L): CA 58.851 58.851 58.555 0.296 RESID 43 (L): CB 41.406 41.406 41.679 -0.273 RESID 43 (L): H 9.134 9.134 8.665 0.469 RESID 44 (Q): N 115.817 115.817 118.981 -3.164 RESID 44 (Q): HA 3.692 3.692 4.095 -0.403 RESID 44 (Q): CA 60.645 60.645 59.417 1.228 RESID 44 (Q): CB 28.800 28.800 28.270 0.530 RESID 44 (Q): H 8.743 8.743 8.658 0.085 RESID 45 (L): N 119.397 119.397 119.158 0.239 RESID 45 (L): HA 3.888 3.888 4.014 -0.126 RESID 45 (L): CA 55.056 55.056 57.596 -2.540 RESID 45 (L): CB 41.177 41.177 41.472 -0.295 RESID 45 (L): H 7.895 7.895 8.092 -0.197 RESID 46 (A): N 120.694 120.694 122.444 -1.750 RESID 46 (A): HA 3.992 3.992 3.996 -0.004 RESID 46 (A): CA 56.078 56.078 55.350 0.728 RESID 46 (A): CB 19.953 19.953 18.149 1.804 RESID 46 (A): H 8.437 8.437 8.514 -0.077 RESID 47 (L): N 116.298 116.298 118.933 -2.635 RESID 47 (L): HA 4.155 4.155 3.890 0.265 RESID 47 (L): CA 58.051 58.051 58.176 -0.125 RESID 47 (L): CB 42.583 42.583 41.630 0.952 RESID 47 (L): H 8.552 8.552 8.881 -0.329 RESID 48 (K): N 120.836 120.836 120.442 0.394 RESID 48 (K): HA 3.523 3.523 3.992 -0.469 RESID 48 (K): CA 60.462 60.462 60.179 0.283 RESID 48 (K): CB 33.135 33.135 32.524 0.611 RESID 48 (K): H 7.863 7.863 8.684 -0.821 RESID 49 (I): N 120.259 120.259 120.610 -0.351 RESID 49 (I): HA 3.564 3.564 3.849 -0.285 RESID 49 (I): CA 67.534 67.534 65.902 1.632 RESID 49 (I): CB 38.203 38.203 37.948 0.255 RESID 49 (I): H 8.621 8.621 8.588 0.033 RESID 50 (A): N 120.672 120.672 123.811 -3.139 RESID 50 (A): HA 4.019 4.019 4.248 -0.229 RESID 50 (A): CA 56.007 56.007 55.121 0.886 RESID 50 (A): CB 18.555 18.555 18.401 0.154 RESID 50 (A): H 8.033 8.033 8.749 -0.716 RESID 51 (Y): N 117.393 117.393 120.391 -2.998 RESID 51 (Y): HA 4.306 4.306 4.036 0.270 RESID 51 (Y): CA 61.927 61.927 62.170 -0.243 RESID 51 (Y): CB 38.773 38.773 38.516 0.257 RESID 51 (Y): H 8.108 8.108 8.622 -0.514 RESID 52 (Y): N 118.419 118.419 117.755 0.664 RESID 52 (Y): HA 4.290 4.290 4.254 0.036 RESID 52 (Y): CA 63.165 63.165 62.079 1.086 RESID 52 (Y): CB 38.028 38.028 38.773 -0.745 RESID 52 (Y): H 8.891 8.891 8.782 0.109 RESID 53 (L): N 115.657 115.657 114.172 1.485 RESID 53 (L): HA 4.470 4.470 4.414 0.056 RESID 53 (L): CA 54.620 54.620 54.489 0.131 RESID 53 (L): CB 40.646 40.646 41.965 -1.319 RESID 53 (L): H 8.182 8.182 8.443 -0.261 RESID 54 (N): N 122.127 122.127 117.662 4.465 RESID 54 (N): HA 4.408 4.408 4.315 0.093 RESID 54 (N): CA 54.168 54.168 54.172 -0.004 RESID 54 (N): CB 38.167 38.167 37.224 0.943 RESID 54 (N): H 8.048 8.048 7.713 0.335 RESID 55 (T): N 115.087 115.087 115.735 -0.648 RESID 55 (T): HA 4.902 4.902 4.755 0.147 RESID 55 (T): CA 60.449 60.449 60.087 0.362 RESID 55 (T): CB 75.269 75.269 71.027 4.242 RESID 55 (T): H 8.134 8.134 8.047 0.087 RESID 56 (P): HA 4.589 4.589 4.504 0.085 RESID 56 (P): CA 63.145 63.145 63.259 -0.114 RESID 56 (P): CB 32.481 32.481 32.435 0.046 RESID 57 (L): N 127.729 127.729 126.322 1.407 RESID 57 (L): HA 3.990 3.990 4.164 -0.174 RESID 57 (L): CA 60.498 60.498 59.193 1.306 RESID 57 (L): CB 42.043 42.043 42.238 -0.195 RESID 57 (L): H 9.788 9.788 8.605 1.183 RESID 58 (E): N 123.764 123.764 118.761 5.003 RESID 58 (E): HA 4.834 4.834 4.443 0.391 RESID 58 (E): CA 59.038 59.038 59.404 -0.366 RESID 58 (E): CB 29.608 29.608 28.858 0.750 RESID 58 (E): H 9.188 9.188 8.709 0.479 RESID 59 (D): N 117.867 117.867 116.694 1.173 RESID 59 (D): HA 4.601 4.601 4.408 0.193 RESID 59 (D): CA 56.173 56.173 56.256 -0.083 RESID 59 (D): CB 40.541 40.541 40.682 -0.141 RESID 59 (D): H 7.910 7.910 8.300 -0.390 RESID 60 (I): N 119.503 119.503 117.035 2.468 RESID 60 (I): HA 3.511 3.511 3.698 -0.187 RESID 60 (I): CA 64.347 64.347 63.505 0.841 RESID 60 (I): CB 39.966 39.966 38.489 1.478 RESID 60 (I): H 8.104 8.104 7.081 1.023 RESID 61 (F): N 116.398 116.398 118.246 -1.848 RESID 61 (F): HA 5.460 5.460 5.502 -0.042 RESID 61 (F): CA 56.008 56.008 55.761 0.247 RESID 61 (F): CB 42.831 42.831 40.118 2.713 RESID 61 (F): H 8.463 8.463 8.734 -0.271 RESID 62 (Q): N 117.212 117.212 121.958 -4.746 RESID 62 (Q): HA 5.001 5.001 4.772 0.229 RESID 62 (Q): CA 54.579 54.579 53.767 0.812 RESID 62 (Q): CB 32.378 32.378 29.195 3.183 RESID 62 (Q): H 8.572 8.572 9.478 -0.906 RESID 63 (W): N 125.622 125.622 130.401 -4.779 RESID 63 (W): HA 5.176 5.176 4.907 0.269 RESID 63 (W): CA 57.152 57.152 57.263 -0.111 RESID 63 (W): CB 31.254 31.254 30.456 0.798 RESID 63 (W): H 9.278 9.278 9.001 0.277 RESID 64 (Q): N 126.649 126.649 127.264 -0.615 RESID 64 (Q): HA 4.206 4.206 4.433 -0.227 RESID 64 (Q): CA 51.887 51.887 52.260 -0.373 RESID 64 (Q): CB 31.164 31.164 30.572 0.592 RESID 64 (Q): H 7.841 7.841 8.902 -1.061 RESID 65 (P): HA 4.606 4.606 3.964 0.642 RESID 65 (P): CA 62.102 62.102 62.860 -0.758 RESID 65 (P): CB 32.050 32.050 30.268 1.782 N HA C CA CB H RESID 3 (I): 0.171 0.137 ----- 0.044 -0.430 0.066 RESID 4 (N): -2.193 0.487 ----- -0.683 2.304 -0.099 RESID 5 (N): -2.090 0.505 ----- -0.405 0.830 0.256 RESID 6 (L): -2.374 -0.064 ----- 0.837 -0.196 -0.705 RESID 7 (K): 0.392 -0.106 ----- 1.749 2.063 0.359 RESID 8 (L): -4.066 0.021 ----- 0.977 0.661 -0.057 RESID 9 (I): 0.350 0.217 ----- -1.676 -0.647 -0.306 RESID 10 (R): -0.393 -0.021 ----- 1.244 -1.023 0.238 RESID 11 (E): -1.580 -0.065 ----- 1.551 0.493 0.672 RESID 12 (K): 3.068 0.089 ----- 1.368 -0.205 0.421 RESID 13 (K): 0.028 -0.011 ----- -0.431 -0.604 0.148 RESID 14 (K): -0.543 0.081 ----- 0.318 -1.617 -0.437 RESID 15 (I): -0.920 0.353 ----- -0.186 1.215 0.065 RESID 16 (S): 2.904 0.039 ----- -0.753 0.819 -0.286 RESID 17 (Q): -3.310 -0.203 ----- 0.930 1.190 0.505 RESID 18 (S): -2.420 0.673 ----- 1.090 3.230 -0.000 RESID 19 (E): 2.323 -0.062 ----- 0.506 1.192 -0.265 RESID 20 (L): -2.349 0.168 ----- 0.381 0.133 -0.321 RESID 21 (A): -1.574 -0.234 ----- 0.697 -0.676 -0.355 RESID 22 (A): -4.736 0.208 ----- -0.040 -0.478 -0.498 RESID 23 (L): 1.825 -0.041 ----- 0.340 1.557 -0.717 RESID 24 (L): -5.637 0.177 ----- -1.525 1.578 -0.736 RESID 25 (E): 2.597 -0.171 ----- 0.802 -0.100 -0.054 RESID 26 (V): -2.759 0.287 ----- -0.403 0.718 -0.318 RESID 27 (S): -1.875 0.199 ----- -1.436 -1.774 0.019 RESID 28 (R): -9.859 -0.228 ----- -0.064 -0.456 -0.778 RESID 29 (Q): -0.415 -0.071 ----- -0.312 0.436 -0.163 RESID 30 (T): 2.500 0.077 ----- 1.663 -1.523 -0.162 RESID 31 (I): -4.019 -0.008 ----- -1.752 -0.796 -1.229 RESID 32 (N): -1.168 -0.261 ----- 0.379 1.033 -0.299 RESID 33 (G): 15.832 ----- ----- 0.499 ----- -0.270 RESID 34 (I): -0.258 0.628 ----- 0.724 0.811 0.164 RESID 35 (E): 1.106 0.175 ----- 0.728 -0.223 -0.167 RESID 36 (K): -1.109 0.277 ----- 0.912 1.159 -0.457 RESID 37 (N): 0.865 0.297 ----- 0.313 0.993 0.305 RESID 38 (K): -1.500 0.291 ----- -1.998 0.315 0.470 RESID 39 (Y): 2.577 -0.168 ----- 0.537 0.248 0.092 RESID 40 (N): 3.322 0.245 ----- -1.614 -0.559 -0.187 RESID 41 (P): ----- -0.735 ----- 0.625 -0.097 ----- RESID 42 (S): 9.966 0.204 ----- -0.153 0.952 -0.475 RESID 43 (L): -4.003 -0.176 ----- 0.296 -0.273 0.469 RESID 44 (Q): -3.164 -0.403 ----- 1.228 0.530 0.085 RESID 45 (L): 0.239 -0.126 ----- -2.540 -0.295 -0.197 RESID 46 (A): -1.750 -0.004 ----- 0.728 1.804 -0.077 RESID 47 (L): -2.635 0.265 ----- -0.125 0.952 -0.329 RESID 48 (K): 0.394 -0.469 ----- 0.283 0.611 -0.821 RESID 49 (I): -0.351 -0.285 ----- 1.632 0.255 0.033 RESID 50 (A): -3.139 -0.229 ----- 0.886 0.154 -0.716 RESID 51 (Y): -2.998 0.270 ----- -0.243 0.257 -0.514 RESID 52 (Y): 0.664 0.036 ----- 1.086 -0.745 0.109 RESID 53 (L): 1.485 0.056 ----- 0.131 -1.319 -0.261 RESID 54 (N): 4.465 0.093 ----- -0.004 0.943 0.335 RESID 55 (T): -0.648 0.147 ----- 0.362 4.242 0.087 RESID 56 (P): ----- 0.085 ----- -0.114 0.046 ----- RESID 57 (L): 1.407 -0.174 ----- 1.306 -0.195 1.183 RESID 58 (E): 5.003 0.391 ----- -0.366 0.750 0.479 RESID 59 (D): 1.173 0.193 ----- -0.083 -0.141 -0.390 RESID 60 (I): 2.468 -0.187 ----- 0.841 1.478 1.023 RESID 61 (F): -1.848 -0.042 ----- 0.247 2.713 -0.271 RESID 62 (Q): -4.746 0.229 ----- 0.812 3.183 -0.906 RESID 63 (W): -4.779 0.269 ----- -0.111 0.798 0.277 RESID 64 (Q): -0.615 -0.227 ----- -0.373 0.592 -1.061 RESID 65 (P): ----- 0.642 ----- -0.758 1.782 ----- DATA CS_STAT_INFO N RMS: 3.670 ppm Count: 61 Average Difference: 0.297 +/- 3.689 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 65 Average Difference: -0.060 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 64 Average Difference: -0.169 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 63 Average Difference: -0.493 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 61 Average Difference: 0.112 +/- 0.468 ppm