For BMRB entry 17828: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.304 0.150 RESID 2 (P): CA 62.487 62.487 64.301 -1.814 RESID 2 (P): CB 32.601 32.601 31.867 0.734 RESID 3 (T): HA 4.371 4.371 4.296 0.075 RESID 3 (T): C 173.814 173.814 174.131 -0.317 RESID 3 (T): CA 62.259 62.259 62.707 -0.448 RESID 3 (T): CB 69.831 69.831 69.065 0.766 RESID 4 (Q): N 122.555 122.555 124.985 -2.430 RESID 4 (Q): HA 4.387 4.387 4.325 0.062 RESID 4 (Q): C 174.673 174.673 176.173 -1.500 RESID 4 (Q): CA 55.794 55.794 56.110 -0.316 RESID 4 (Q): CB 30.059 30.059 29.435 0.624 RESID 4 (Q): H 8.496 8.496 8.442 0.054 RESID 5 (D): N 120.261 120.261 118.764 1.497 RESID 5 (D): HA 4.838 4.838 4.682 0.156 RESID 5 (D): C 176.245 176.245 176.081 0.164 RESID 5 (D): CA 54.537 54.537 54.346 0.190 RESID 5 (D): CB 41.754 41.754 41.592 0.162 RESID 5 (D): H 7.927 7.927 8.362 -0.435 RESID 6 (I): N 118.229 118.229 114.149 4.080 RESID 6 (I): HA 4.675 4.675 4.693 -0.018 RESID 6 (I): C 174.352 174.352 174.504 -0.152 RESID 6 (I): CA 59.262 59.262 59.114 0.148 RESID 6 (I): CB 42.503 42.503 41.817 0.686 RESID 6 (I): H 9.113 9.113 9.015 0.098 RESID 7 (R): N 123.019 123.019 121.757 1.262 RESID 7 (R): HA 5.082 5.082 5.346 -0.264 RESID 7 (R): C 173.889 173.889 174.984 -1.095 RESID 7 (R): CA 54.860 54.860 54.707 0.153 RESID 7 (R): CB 30.423 30.423 31.256 -0.833 RESID 7 (R): H 8.704 8.704 8.617 0.087 RESID 8 (L): N 130.483 130.483 125.942 4.541 RESID 8 (L): HA 4.742 4.742 4.914 -0.172 RESID 8 (L): C 174.510 174.510 174.810 -0.300 RESID 8 (L): CA 53.539 53.539 53.073 0.466 RESID 8 (L): CB 47.099 47.099 45.504 1.595 RESID 8 (L): H 9.566 9.566 9.394 0.172 RESID 9 (W): N 130.399 130.399 127.037 3.362 RESID 9 (W): HA 5.181 5.181 5.077 0.104 RESID 9 (W): C 175.670 175.670 175.559 0.111 RESID 9 (W): CA 57.128 57.128 53.600 3.528 RESID 9 (W): CB 30.960 30.960 29.754 1.206 RESID 9 (W): H 8.821 8.821 9.001 -0.180 RESID 10 (V): N 125.037 125.037 123.087 1.950 RESID 10 (V): HA 4.604 4.604 4.510 0.094 RESID 10 (V): C 173.167 173.167 175.074 -1.907 RESID 10 (V): CA 60.422 60.422 60.369 0.053 RESID 10 (V): CB 34.287 34.287 34.571 -0.284 RESID 10 (V): H 9.731 9.731 9.198 0.533 RESID 11 (S): N 126.607 126.607 123.560 3.047 RESID 11 (S): HA 3.758 3.758 4.712 -0.954 RESID 11 (S): CA 62.299 62.299 58.497 3.802 RESID 11 (S): CB 62.682 62.682 63.631 -0.949 RESID 11 (S): H 9.211 9.211 8.915 0.296 RESID 12 (V): N 125.021 125.021 127.113 -2.092 RESID 12 (V): HA 4.517 4.517 4.745 -0.228 RESID 12 (V): C 174.817 174.817 175.172 -0.355 RESID 12 (V): CA 60.614 60.614 60.999 -0.385 RESID 12 (V): CB 32.316 32.316 32.109 0.207 RESID 12 (V): H 8.465 8.465 9.393 -0.928 RESID 13 (E): N 129.436 129.436 127.980 1.456 RESID 13 (E): HA 4.972 4.972 4.813 0.159 RESID 13 (E): CA 54.600 54.600 54.340 0.260 RESID 13 (E): CB 32.428 32.428 33.435 -1.007 RESID 13 (E): H 8.650 8.650 9.344 -0.694 RESID 14 (D): N 129.228 129.228 123.733 5.495 RESID 14 (D): HA 4.648 4.648 4.964 -0.316 RESID 14 (D): C 177.187 177.187 177.146 0.041 RESID 14 (D): CA 52.532 52.532 51.772 0.761 RESID 14 (D): CB 41.526 41.526 44.002 -2.476 RESID 14 (D): H 10.531 10.531 8.393 2.138 RESID 15 (A): N 118.952 118.952 127.325 -8.373 RESID 15 (A): HA 4.228 4.228 4.413 -0.185 RESID 15 (A): C 178.364 178.364 178.677 -0.313 RESID 15 (A): CA 54.174 54.174 54.451 -0.277 RESID 15 (A): CB 18.177 18.177 19.123 -0.946 RESID 15 (A): H 8.382 8.382 8.435 -0.053 RESID 16 (Q): N 116.834 116.834 116.412 0.422 RESID 16 (Q): HA 4.334 4.334 4.114 0.220 RESID 16 (Q): C 174.890 174.890 175.423 -0.533 RESID 16 (Q): CA 55.586 55.586 55.944 -0.358 RESID 16 (Q): CB 28.352 28.352 28.365 -0.013 RESID 16 (Q): H 8.142 8.142 8.774 -0.632 RESID 17 (M): N 112.753 112.753 113.750 -0.997 RESID 17 (M): HA 3.909 3.909 3.908 0.001 RESID 17 (M): CA 57.314 57.314 55.934 1.380 RESID 17 (M): CB 29.175 29.175 30.183 -1.008 RESID 17 (M): H 8.247 8.247 7.197 1.050 RESID 18 (H): HA 4.390 4.390 4.950 -0.560 RESID 18 (H): C 173.239 173.239 173.720 -0.481 RESID 18 (H): CA 56.570 56.570 53.651 2.919 RESID 19 (T): N 129.632 129.632 118.930 10.702 RESID 19 (T): HA 5.545 5.545 5.346 0.199 RESID 19 (T): C 174.341 174.341 173.767 0.574 RESID 19 (T): CA 60.832 60.832 61.316 -0.484 RESID 19 (T): CB 71.028 71.028 70.227 0.801 RESID 19 (T): H 9.109 9.109 8.462 0.647 RESID 20 (V): N 121.665 121.665 122.731 -1.066 RESID 20 (V): HA 4.501 4.501 4.768 -0.267 RESID 20 (V): C 173.602 173.602 174.280 -0.678 RESID 20 (V): CA 60.248 60.248 59.537 0.711 RESID 20 (V): CB 35.361 35.361 35.733 -0.372 RESID 20 (V): H 8.558 8.558 9.046 -0.488 RESID 21 (T): N 116.545 116.545 118.577 -2.032 RESID 21 (T): HA 5.091 5.091 5.058 0.033 RESID 21 (T): C 174.320 174.320 173.285 1.035 RESID 21 (T): CA 60.221 60.221 61.053 -0.832 RESID 21 (T): CB 70.340 70.340 69.698 0.642 RESID 21 (T): H 8.095 8.095 8.119 -0.024 RESID 22 (I): N 120.515 120.515 119.558 0.957 RESID 22 (I): HA 4.565 4.565 4.599 -0.034 RESID 22 (I): C 172.820 172.820 173.322 -0.502 RESID 22 (I): CA 59.696 59.696 58.947 0.749 RESID 22 (I): CB 42.401 42.401 41.377 1.024 RESID 22 (I): H 8.785 8.785 8.704 0.081 RESID 23 (W): N 119.389 119.389 122.667 -3.278 RESID 23 (W): HA 5.556 5.556 5.506 0.050 RESID 23 (W): C 176.322 176.322 175.574 0.748 RESID 23 (W): CA 55.849 55.849 56.220 -0.371 RESID 23 (W): CB 31.442 31.442 31.503 -0.061 RESID 23 (W): H 8.222 8.222 8.964 -0.742 RESID 24 (L): N 122.032 122.032 122.902 -0.870 RESID 24 (L): HA 4.970 4.970 5.014 -0.044 RESID 24 (L): C 176.063 176.063 176.586 -0.523 RESID 24 (L): CA 52.922 52.922 53.515 -0.593 RESID 24 (L): CB 46.630 46.630 44.679 1.951 RESID 24 (L): H 9.252 9.252 9.532 -0.280 RESID 25 (T): N 120.424 120.424 121.770 -1.346 RESID 25 (T): HA 5.075 5.075 5.278 -0.203 RESID 25 (T): C 174.406 174.406 173.781 0.625 RESID 25 (T): CA 62.746 62.746 62.185 0.561 RESID 25 (T): CB 68.515 68.515 69.324 -0.809 RESID 25 (T): H 8.872 8.872 8.585 0.287 RESID 26 (V): N 118.229 118.229 122.098 -3.869 RESID 26 (V): HA 4.737 4.737 4.855 -0.118 RESID 26 (V): C 173.368 173.368 173.615 -0.247 RESID 26 (V): CA 58.056 58.056 58.962 -0.906 RESID 26 (V): CB 35.815 35.815 35.905 -0.090 RESID 26 (V): H 9.122 9.122 9.313 -0.191 RESID 27 (R): N 116.527 116.527 117.087 -0.560 RESID 27 (R): HA 5.149 5.149 4.978 0.171 RESID 27 (R): C 176.077 176.077 174.637 1.440 RESID 27 (R): CA 52.857 52.857 52.856 0.000 RESID 27 (R): CB 32.823 32.823 29.423 3.400 RESID 27 (R): H 7.222 7.222 7.763 -0.541 RESID 28 (P): HA 4.151 4.151 4.452 -0.301 RESID 28 (P): C 175.257 175.257 177.773 -2.516 RESID 28 (P): CA 65.025 65.025 65.463 -0.438 RESID 28 (P): CB 32.056 32.056 31.981 0.075 RESID 29 (D): N 111.072 111.072 115.865 -4.793 RESID 29 (D): HA 4.553 4.553 4.472 0.081 RESID 29 (D): C 175.709 175.709 176.928 -1.219 RESID 29 (D): CA 53.505 53.505 55.755 -2.250 RESID 29 (D): CB 39.647 39.647 40.497 -0.850 RESID 29 (D): H 8.088 8.088 8.616 -0.528 RESID 30 (M): N 120.062 120.062 118.177 1.885 RESID 30 (M): HA 4.382 4.382 4.350 0.032 RESID 30 (M): C 175.622 175.622 175.473 0.149 RESID 30 (M): CA 56.377 56.377 56.991 -0.614 RESID 30 (M): CB 34.624 34.624 33.758 0.866 RESID 30 (M): H 7.624 7.624 8.166 -0.542 RESID 31 (T): N 111.012 111.012 112.450 -1.438 RESID 31 (T): HA 4.786 4.786 5.046 -0.260 RESID 31 (T): C 176.588 176.588 175.637 0.951 RESID 31 (T): CA 59.943 59.943 60.001 -0.058 RESID 31 (T): CB 70.983 70.983 70.941 0.042 RESID 31 (T): H 8.215 8.215 8.073 0.142 RESID 32 (V): N 123.255 123.255 124.043 -0.788 RESID 32 (V): HA 3.225 3.225 3.254 -0.029 RESID 32 (V): C 177.968 177.968 176.859 1.109 RESID 32 (V): CA 65.999 65.999 67.069 -1.070 RESID 32 (V): CB 30.713 30.713 31.239 -0.526 RESID 32 (V): H 8.297 8.297 8.237 0.060 RESID 33 (A): N 122.978 122.978 122.663 0.315 RESID 33 (A): HA 3.882 3.882 4.120 -0.238 RESID 33 (A): C 180.224 180.224 179.840 0.384 RESID 33 (A): CA 56.008 56.008 55.542 0.466 RESID 33 (A): CB 18.111 18.111 18.081 0.030 RESID 33 (A): H 9.131 9.131 8.579 0.552 RESID 34 (S): N 115.295 115.295 114.891 0.404 RESID 34 (S): HA 4.293 4.293 4.180 0.113 RESID 34 (S): C 177.116 177.116 176.667 0.449 RESID 34 (S): CA 62.234 62.234 61.583 0.651 RESID 34 (S): CB 63.411 63.411 62.685 0.725 RESID 34 (S): H 7.871 7.871 8.011 -0.140 RESID 35 (L): N 128.157 128.157 124.326 3.831 RESID 35 (L): HA 3.993 3.993 4.043 -0.050 RESID 35 (L): C 177.717 177.717 177.837 -0.120 RESID 35 (L): CA 58.471 58.471 57.431 1.040 RESID 35 (L): CB 42.070 42.070 41.465 0.605 RESID 35 (L): H 8.162 8.162 8.527 -0.365 RESID 36 (K): N 117.875 117.875 119.772 -1.897 RESID 36 (K): HA 5.033 5.033 4.107 0.926 RESID 36 (K): C 181.061 181.061 179.080 1.981 RESID 36 (K): CA 58.738 58.738 59.901 -1.163 RESID 36 (K): CB 34.115 34.115 31.877 2.238 RESID 36 (K): H 8.632 8.632 8.579 0.053 RESID 37 (D): N 119.795 119.795 119.927 -0.132 RESID 37 (D): HA 4.648 4.648 4.554 0.094 RESID 37 (D): C 178.132 178.132 178.754 -0.622 RESID 37 (D): CA 57.836 57.836 57.608 0.228 RESID 37 (D): CB 40.913 40.913 40.891 0.022 RESID 37 (D): H 7.717 7.717 7.723 -0.006 RESID 38 (M): N 121.795 121.795 118.370 3.425 RESID 38 (M): HA 4.155 4.155 4.091 0.064 RESID 38 (M): C 178.173 178.173 178.733 -0.560 RESID 38 (M): CA 59.353 59.353 59.547 -0.194 RESID 38 (M): CB 33.482 33.482 32.466 1.016 RESID 38 (M): H 8.140 8.140 7.942 0.198 RESID 39 (V): N 117.909 117.909 120.586 -2.677 RESID 39 (V): HA 4.004 4.004 3.852 0.152 RESID 39 (V): C 178.553 178.553 177.877 0.676 RESID 39 (V): CA 66.942 66.942 67.891 -0.949 RESID 39 (V): CB 31.586 31.586 31.378 0.208 RESID 39 (V): H 8.572 8.572 8.270 0.302 RESID 40 (F): N 123.823 123.823 121.028 2.795 RESID 40 (F): HA 4.557 4.557 4.553 0.004 RESID 40 (F): C 178.491 178.491 177.516 0.975 RESID 40 (F): CA 60.294 60.294 61.702 -1.408 RESID 40 (F): CB 38.633 38.633 39.100 -0.467 RESID 40 (F): H 8.707 8.707 8.192 0.515 RESID 41 (L): N 121.596 121.596 119.655 1.941 RESID 41 (L): HA 3.604 3.604 3.588 0.016 RESID 41 (L): C 178.955 178.955 178.390 0.565 RESID 41 (L): CA 58.016 58.016 57.633 0.383 RESID 41 (L): CB 41.634 41.634 41.358 0.276 RESID 41 (L): H 8.159 8.159 8.815 -0.656 RESID 42 (D): N 116.260 116.260 118.846 -2.586 RESID 42 (D): HA 4.382 4.382 4.227 0.155 RESID 42 (D): C 177.471 177.471 177.302 0.169 RESID 42 (D): CA 56.430 56.430 56.390 0.040 RESID 42 (D): CB 41.607 41.607 41.176 0.431 RESID 42 (D): H 8.026 8.026 8.526 -0.500 RESID 43 (Y): N 114.787 114.787 115.277 -0.490 RESID 43 (Y): HA 4.225 4.225 4.574 -0.349 RESID 43 (Y): C 176.379 176.379 175.733 0.646 RESID 43 (Y): CA 58.827 58.827 57.681 1.146 RESID 43 (Y): CB 39.759 39.759 38.376 1.383 RESID 43 (Y): H 8.282 8.282 8.089 0.193 RESID 44 (G): N 107.866 107.866 108.800 -0.934 RESID 44 (G): C 174.338 174.338 174.892 -0.554 RESID 44 (G): CA 45.762 45.762 45.704 0.058 RESID 44 (G): H 7.826 7.826 7.932 -0.106 RESID 45 (F): N 119.343 119.343 121.247 -1.904 RESID 45 (F): HA 5.388 5.388 4.793 0.595 RESID 45 (F): C 172.635 172.635 174.381 -1.746 RESID 45 (F): CA 51.988 51.988 54.435 -2.447 RESID 45 (F): CB 37.800 37.800 37.933 -0.133 RESID 45 (F): H 6.212 6.212 7.696 -1.484 RESID 46 (P): HA 4.212 4.212 4.332 -0.120 RESID 47 (P): HA 4.176 4.176 4.316 -0.140 RESID 47 (P): C 178.700 178.700 177.633 1.067 RESID 47 (P): CA 66.726 66.726 65.365 1.361 RESID 47 (P): CB 32.743 32.743 32.020 0.723 RESID 48 (V): N 111.371 111.371 116.160 -4.789 RESID 48 (V): HA 4.082 4.082 3.859 0.223 RESID 48 (V): C 175.948 175.948 176.936 -0.988 RESID 48 (V): CA 63.796 63.796 64.951 -1.155 RESID 48 (V): CB 31.501 31.501 31.974 -0.473 RESID 48 (V): H 7.862 7.862 7.550 0.312 RESID 49 (L): N 117.787 117.787 117.840 -0.053 RESID 49 (L): HA 4.517 4.517 4.206 0.311 RESID 49 (L): C 175.490 175.490 177.658 -2.168 RESID 49 (L): CA 53.901 53.901 56.668 -2.767 RESID 49 (L): CB 40.992 40.992 42.293 -1.301 RESID 49 (L): H 7.648 7.648 7.200 0.448 RESID 50 (Q): N 117.064 117.064 118.421 -1.357 RESID 50 (Q): HA 4.170 4.170 4.217 -0.047 RESID 50 (Q): CA 56.010 56.010 57.059 -1.049 RESID 50 (Q): CB 31.370 31.370 28.199 3.171 RESID 50 (Q): H 7.376 7.376 8.108 -0.732 RESID 52 (W): HA 4.353 4.353 5.062 -0.709 RESID 52 (W): C 174.868 174.868 175.652 -0.784 RESID 52 (W): CA 56.727 56.727 57.562 -0.835 RESID 52 (W): CB 28.934 28.934 31.279 -2.345 RESID 53 (V): N 126.326 126.326 124.728 1.598 RESID 53 (V): HA 3.677 3.677 4.618 -0.941 RESID 53 (V): C 173.943 173.943 174.334 -0.391 RESID 53 (V): CA 57.070 57.070 61.663 -4.593 RESID 53 (V): CB 34.037 34.037 34.447 -0.410 RESID 53 (V): H 8.525 8.525 9.636 -1.111 RESID 54 (I): N 122.310 122.310 124.954 -2.644 RESID 54 (I): HA 4.654 4.654 4.575 0.079 RESID 54 (I): CA 60.762 60.762 60.090 0.673 RESID 54 (I): CB 41.000 41.000 41.599 -0.599 RESID 54 (I): H 8.006 8.006 8.699 -0.693 RESID 55 (G): C 175.471 175.471 175.417 0.054 RESID 55 (G): CA 48.013 48.013 47.560 0.453 RESID 56 (Q): N 111.690 111.690 118.460 -6.770 RESID 56 (Q): HA 3.927 3.927 4.557 -0.630 RESID 56 (Q): C 175.683 175.683 175.361 0.322 RESID 56 (Q): CA 57.041 57.041 54.004 3.037 RESID 56 (Q): CB 28.691 28.691 28.245 0.446 RESID 56 (Q): H 8.972 8.972 8.455 0.517 RESID 57 (R): N 120.629 120.629 122.291 -1.662 RESID 57 (R): HA 4.506 4.506 3.982 0.524 RESID 57 (R): C 175.232 175.232 174.932 0.300 RESID 57 (R): CA 55.676 55.676 56.860 -1.184 RESID 57 (R): CB 29.239 29.239 30.821 -1.582 RESID 57 (R): H 8.505 8.505 8.289 0.216 RESID 58 (L): N 114.814 114.814 123.849 -9.035 RESID 58 (L): HA 3.767 3.767 4.519 -0.752 RESID 58 (L): H 8.371 8.371 8.475 -0.104 RESID 59 (A): N 115.826 115.826 125.318 -9.492 RESID 59 (A): HA 4.302 4.302 4.048 0.254 RESID 59 (A): CA 52.526 52.526 53.929 -1.403 RESID 59 (A): CB 18.074 18.074 18.846 -0.772 RESID 59 (A): H 7.955 7.955 8.281 -0.326 RESID 60 (R): N 115.166 115.166 119.678 -4.512 RESID 60 (R): HA 4.507 4.507 4.211 0.296 RESID 60 (R): C 178.429 178.429 176.439 1.990 RESID 60 (R): CA 55.323 55.323 56.394 -1.071 RESID 60 (R): CB 29.089 29.089 30.362 -1.273 RESID 60 (R): H 7.917 7.917 7.954 -0.037 RESID 61 (D): N 119.389 119.389 126.437 -7.048 RESID 61 (D): HA 4.214 4.214 4.332 -0.118 RESID 61 (D): C 176.880 176.880 178.110 -1.230 RESID 61 (D): CA 57.979 57.979 57.333 0.646 RESID 61 (D): CB 41.514 41.514 41.010 0.504 RESID 61 (D): H 8.309 8.309 8.924 -0.615 RESID 62 (Q): N 113.090 113.090 115.645 -2.555 RESID 62 (Q): HA 4.465 4.465 4.102 0.363 RESID 62 (Q): C 176.397 176.397 176.615 -0.218 RESID 62 (Q): CA 56.350 56.350 57.537 -1.187 RESID 62 (Q): CB 28.096 28.096 28.845 -0.749 RESID 62 (Q): H 8.611 8.611 8.297 0.314 RESID 63 (E): N 119.851 119.851 119.594 0.257 RESID 63 (E): HA 4.557 4.557 4.189 0.368 RESID 63 (E): C 176.236 176.236 176.849 -0.613 RESID 63 (E): CA 55.369 55.369 56.708 -1.339 RESID 63 (E): CB 31.040 31.040 30.057 0.983 RESID 63 (E): H 7.885 7.885 7.506 0.379 RESID 64 (T): N 108.125 108.125 115.425 -7.300 RESID 64 (T): HA 4.988 4.988 4.375 0.613 RESID 64 (T): C 178.372 178.372 176.485 1.887 RESID 64 (T): CA 59.940 59.940 62.362 -2.422 RESID 64 (T): CB 71.802 71.802 69.518 2.284 RESID 64 (T): H 8.368 8.368 8.001 0.367 RESID 65 (L): N 122.800 122.800 122.623 0.177 RESID 65 (L): HA 3.943 3.943 4.057 -0.114 RESID 65 (L): C 180.730 180.730 178.881 1.849 RESID 65 (L): CA 58.964 58.964 58.560 0.404 RESID 65 (L): CB 39.337 39.337 41.294 -1.957 RESID 65 (L): H 8.679 8.679 9.419 -0.740 RESID 66 (H): N 121.587 121.587 119.103 2.484 RESID 66 (H): HA 4.392 4.392 4.448 -0.056 RESID 66 (H): C 179.970 179.970 177.729 2.241 RESID 66 (H): CA 60.281 60.281 60.297 -0.017 RESID 66 (H): CB 30.891 30.891 30.076 0.816 RESID 66 (H): H 9.432 9.432 8.491 0.941 RESID 67 (S): N 117.711 117.711 114.872 2.839 RESID 67 (S): HA 4.226 4.226 4.288 -0.062 RESID 67 (S): C 175.051 175.051 175.208 -0.157 RESID 67 (S): CA 61.625 61.625 60.650 0.975 RESID 67 (S): CB 62.901 62.901 62.553 0.348 RESID 67 (S): H 8.211 8.211 8.011 0.200 RESID 68 (H): N 119.139 119.139 118.727 0.412 RESID 68 (H): HA 4.658 4.658 5.076 -0.418 RESID 68 (H): C 174.308 174.308 175.583 -1.275 RESID 68 (H): CA 56.928 56.928 55.493 1.435 RESID 68 (H): CB 30.638 30.638 29.763 0.875 RESID 68 (H): H 7.607 7.607 7.523 0.084 RESID 69 (G): N 106.147 106.147 107.766 -1.619 RESID 69 (G): C 173.849 173.849 174.181 -0.332 RESID 69 (G): CA 45.692 45.692 45.504 0.188 RESID 69 (G): H 7.894 7.894 8.138 -0.244 RESID 70 (V): N 121.814 121.814 121.567 0.247 RESID 70 (V): HA 3.980 3.980 4.134 -0.154 RESID 70 (V): C 174.721 174.721 175.733 -1.012 RESID 70 (V): CA 63.533 63.533 62.778 0.755 RESID 70 (V): CB 30.386 30.386 29.895 0.491 RESID 70 (V): H 7.384 7.384 8.079 -0.695 RESID 71 (R): N 123.713 123.713 126.230 -2.517 RESID 71 (R): HA 4.575 4.575 4.451 0.124 RESID 71 (R): C 175.249 175.249 175.760 -0.511 RESID 71 (R): CA 56.102 56.102 56.058 0.044 RESID 71 (R): CB 35.020 35.020 31.887 3.132 RESID 71 (R): H 9.319 9.319 9.071 0.248 RESID 72 (Q): N 119.592 119.592 115.840 3.752 RESID 72 (Q): HA 4.832 4.832 4.448 0.384 RESID 72 (Q): C 173.470 173.470 173.354 0.116 RESID 72 (Q): CA 54.329 54.329 54.157 0.171 RESID 72 (Q): CB 32.503 32.503 30.304 2.199 RESID 72 (Q): H 8.935 8.935 8.228 0.707 RESID 73 (N): N 118.123 118.123 118.573 -0.450 RESID 73 (N): HA 4.862 4.862 4.786 0.076 RESID 73 (N): C 177.428 177.428 176.448 0.980 RESID 73 (N): CA 54.541 54.541 53.244 1.297 RESID 73 (N): CB 38.640 38.640 38.874 -0.234 RESID 73 (N): H 8.744 8.744 8.220 0.523 RESID 74 (G): N 111.694 111.694 107.941 3.753 RESID 74 (G): C 174.666 174.666 173.586 1.080 RESID 74 (G): CA 45.472 45.472 44.597 0.875 RESID 74 (G): H 9.779 9.779 8.260 1.519 RESID 75 (D): N 122.267 122.267 122.001 0.266 RESID 75 (D): HA 4.884 4.884 4.522 0.362 RESID 75 (D): C 173.996 173.996 174.873 -0.877 RESID 75 (D): CA 56.140 56.140 54.454 1.686 RESID 75 (D): CB 41.715 41.715 41.557 0.158 RESID 75 (D): H 7.923 7.923 7.307 0.616 RESID 76 (S): N 111.974 111.974 116.693 -4.719 RESID 76 (S): HA 5.922 5.922 5.370 0.552 RESID 76 (S): C 174.149 174.149 172.995 1.154 RESID 76 (S): CA 57.643 57.643 56.671 0.972 RESID 76 (S): CB 67.833 67.833 66.636 1.197 RESID 76 (S): H 8.229 8.229 8.213 0.016 RESID 77 (A): N 121.293 121.293 124.391 -3.098 RESID 77 (A): HA 4.801 4.801 4.708 0.093 RESID 77 (A): C 173.571 173.571 174.387 -0.816 RESID 77 (A): CA 51.411 51.411 50.621 0.790 RESID 77 (A): CB 24.258 24.258 22.526 1.732 RESID 77 (A): H 8.672 8.672 8.982 -0.310 RESID 78 (Y): N 119.415 119.415 117.061 2.354 RESID 78 (Y): HA 4.735 4.735 5.029 -0.294 RESID 78 (Y): C 172.382 172.382 173.718 -1.336 RESID 78 (Y): CA 57.602 57.602 57.058 0.544 RESID 78 (Y): CB 41.018 41.018 41.954 -0.936 RESID 78 (Y): H 8.521 8.521 9.236 -0.715 RESID 79 (L): N 125.101 125.101 124.009 1.092 RESID 79 (L): HA 4.030 4.030 5.148 -1.118 RESID 79 (L): C 173.140 173.140 174.172 -1.032 RESID 79 (L): CA 52.541 52.541 52.718 -0.177 RESID 79 (L): CB 42.280 42.280 45.704 -3.424 RESID 79 (L): H 8.218 8.218 9.362 -1.144 RESID 80 (Y): N 126.713 126.713 127.213 -0.500 RESID 80 (Y): CA 56.561 56.561 55.884 0.677 RESID 80 (Y): CB 37.303 37.303 42.170 -4.867 RESID 80 (Y): H 9.016 9.016 9.473 -0.457 RESID 81 (L): HA 4.982 4.982 4.850 0.132 RESID 81 (L): CA 52.500 52.500 53.315 -0.815 RESID 81 (L): CB 41.961 41.961 44.501 -2.540 RESID 82 (L): N 124.459 124.459 123.938 0.521 RESID 82 (L): HA 4.354 4.354 4.337 0.017 RESID 82 (L): C 176.500 176.500 177.478 -0.978 RESID 82 (L): CA 53.904 53.904 55.477 -1.573 RESID 82 (L): CB 42.758 42.758 42.350 0.408 RESID 82 (L): H 8.898 8.898 8.418 0.480 RESID 83 (S): N 113.203 113.203 114.134 -0.931 RESID 83 (S): HA 4.351 4.351 4.209 0.142 RESID 83 (S): C 174.662 174.662 176.046 -1.384 RESID 83 (S): CA 58.099 58.099 60.946 -2.847 RESID 83 (S): CB 64.197 64.197 63.236 0.961 RESID 83 (S): H 8.277 8.277 8.438 -0.161 RESID 84 (A): N 126.171 126.171 124.107 2.064 RESID 84 (A): HA 4.290 4.290 4.142 0.148 RESID 84 (A): C 177.502 177.502 177.132 0.370 RESID 84 (A): CA 52.550 52.550 53.670 -1.120 RESID 84 (A): CB 19.386 19.386 19.088 0.298 RESID 84 (A): H 8.494 8.494 8.017 0.477 RESID 85 (R): N 119.720 119.720 117.952 1.768 RESID 85 (R): HA 4.269 4.269 4.391 -0.122 RESID 85 (R): C 175.930 175.930 174.176 1.754 RESID 85 (R): CA 56.146 56.146 55.582 0.564 RESID 85 (R): CB 30.844 30.844 31.821 -0.977 RESID 85 (R): H 8.338 8.338 8.338 0.000 RESID 86 (N): N 119.902 119.902 117.065 2.837 RESID 86 (N): HA 4.784 4.784 5.057 -0.273 RESID 86 (N): C 175.451 175.451 173.655 1.796 RESID 86 (N): CA 53.418 53.418 52.589 0.829 RESID 86 (N): CB 38.821 38.821 40.178 -1.357 RESID 86 (N): H 8.514 8.514 8.494 0.020 RESID 87 (T): N 114.204 114.204 111.883 2.321 RESID 87 (T): HA 4.306 4.306 4.663 -0.357 RESID 87 (T): C 174.492 174.492 174.673 -0.181 RESID 87 (T): CA 62.025 62.025 61.418 0.607 RESID 87 (T): CB 69.679 69.679 71.009 -1.330 RESID 87 (T): H 8.131 8.131 8.167 -0.036 RESID 88 (S): N 117.855 117.855 118.762 -0.907 RESID 88 (S): HA 4.498 4.498 4.493 0.005 RESID 88 (S): C 174.238 174.238 175.415 -1.177 RESID 88 (S): CA 58.503 58.503 58.095 0.408 RESID 88 (S): CB 63.837 63.837 63.885 -0.047 RESID 88 (S): H 8.310 8.310 8.545 -0.235 RESID 89 (L): N 124.161 124.161 123.447 0.714 RESID 89 (L): HA 4.376 4.376 4.179 0.197 RESID 89 (L): C 176.159 176.159 177.422 -1.263 RESID 89 (L): CA 55.251 55.251 56.483 -1.232 RESID 89 (L): CB 42.462 42.462 40.921 1.541 RESID 89 (L): H 8.266 8.266 8.452 -0.186 N HA C CA CB H RESID 3 (T): ----- 0.075 -0.317 -0.448 0.766 ----- RESID 4 (Q): -2.430 0.062 -1.500 -0.316 0.624 0.054 RESID 5 (D): 1.497 0.156 0.164 0.190 0.162 -0.435 RESID 6 (I): 4.080 -0.018 -0.152 0.148 0.686 0.098 RESID 7 (R): 1.262 -0.264 -1.095 0.153 -0.833 0.087 RESID 8 (L): 4.541 -0.172 -0.300 0.466 1.595 0.172 RESID 9 (W): 3.362 0.104 0.111 3.528 1.206 -0.180 RESID 10 (V): 1.950 0.094 -1.907 0.053 -0.284 0.533 RESID 11 (S): 3.047 -0.954 ----- 3.802 -0.949 0.296 RESID 12 (V): -2.092 -0.228 -0.355 -0.385 0.207 -0.928 RESID 13 (E): 1.456 0.159 ----- 0.260 -1.007 -0.694 RESID 14 (D): 5.495 -0.316 0.041 0.761 -2.476 2.138 RESID 15 (A): -8.373 -0.185 -0.313 -0.277 -0.946 -0.053 RESID 16 (Q): 0.422 0.220 -0.533 -0.358 -0.013 -0.632 RESID 17 (M): -0.997 0.001 ----- 1.380 -1.008 1.050 RESID 18 (H): ----- -0.560 -0.481 2.919 ----- ----- RESID 19 (T): 10.702 0.199 0.574 -0.484 0.801 0.647 RESID 20 (V): -1.066 -0.267 -0.678 0.711 -0.372 -0.488 RESID 21 (T): -2.032 0.033 1.035 -0.832 0.642 -0.024 RESID 22 (I): 0.957 -0.034 -0.502 0.749 1.024 0.081 RESID 23 (W): -3.278 0.050 0.748 -0.371 -0.061 -0.742 RESID 24 (L): -0.870 -0.044 -0.523 -0.593 1.951 -0.280 RESID 25 (T): -1.346 -0.203 0.625 0.561 -0.809 0.287 RESID 26 (V): -3.869 -0.118 -0.247 -0.906 -0.090 -0.191 RESID 27 (R): -0.560 0.171 1.440 0.000 3.400 -0.541 RESID 28 (P): ----- -0.301 -2.516 -0.438 0.075 ----- RESID 29 (D): -4.793 0.081 -1.219 -2.250 -0.850 -0.528 RESID 30 (M): 1.885 0.032 0.149 -0.614 0.866 -0.542 RESID 31 (T): -1.438 -0.260 0.951 -0.058 0.042 0.142 RESID 32 (V): -0.788 -0.029 1.109 -1.070 -0.526 0.060 RESID 33 (A): 0.315 -0.238 0.384 0.466 0.030 0.552 RESID 34 (S): 0.404 0.113 0.449 0.651 0.725 -0.140 RESID 35 (L): 3.831 -0.050 -0.120 1.040 0.605 -0.365 RESID 36 (K): -1.897 0.926 1.981 -1.163 2.238 0.053 RESID 37 (D): -0.132 0.094 -0.622 0.228 0.022 -0.006 RESID 38 (M): 3.425 0.064 -0.560 -0.194 1.016 0.198 RESID 39 (V): -2.677 0.152 0.676 -0.949 0.208 0.302 RESID 40 (F): 2.795 0.004 0.975 -1.408 -0.467 0.515 RESID 41 (L): 1.941 0.016 0.565 0.383 0.276 -0.656 RESID 42 (D): -2.586 0.155 0.169 0.040 0.431 -0.500 RESID 43 (Y): -0.490 -0.349 0.646 1.146 1.383 0.193 RESID 44 (G): -0.934 ----- -0.554 0.058 ----- -0.106 RESID 45 (F): -1.904 0.595 -1.746 -2.447 -0.133 -1.484 RESID 46 (P): ----- -0.120 ----- ----- ----- ----- RESID 47 (P): ----- -0.140 1.067 1.361 0.723 ----- RESID 48 (V): -4.789 0.223 -0.988 -1.155 -0.473 0.312 RESID 49 (L): -0.053 0.311 -2.168 -2.767 -1.301 0.448 RESID 50 (Q): -1.357 -0.047 ----- -1.049 3.171 -0.732 RESID 52 (W): ----- -0.709 -0.784 -0.835 -2.345 ----- RESID 53 (V): 1.598 -0.941 -0.391 -4.593 -0.410 -1.111 RESID 54 (I): -2.644 0.079 ----- 0.673 -0.599 -0.693 RESID 55 (G): ----- ----- 0.054 0.453 ----- ----- RESID 56 (Q): -6.770 -0.630 0.322 3.037 0.446 0.517 RESID 57 (R): -1.662 0.524 0.300 -1.184 -1.582 0.216 RESID 58 (L): -9.035 -0.752 ----- ----- ----- -0.104 RESID 59 (A): -9.492 0.254 ----- -1.403 -0.772 -0.326 RESID 60 (R): -4.512 0.296 1.990 -1.071 -1.273 -0.037 RESID 61 (D): -7.048 -0.118 -1.230 0.646 0.504 -0.615 RESID 62 (Q): -2.555 0.363 -0.218 -1.187 -0.749 0.314 RESID 63 (E): 0.257 0.368 -0.613 -1.339 0.983 0.379 RESID 64 (T): -7.300 0.613 1.887 -2.422 2.284 0.367 RESID 65 (L): 0.177 -0.114 1.849 0.404 -1.957 -0.740 RESID 66 (H): 2.484 -0.056 2.241 -0.017 0.816 0.941 RESID 67 (S): 2.839 -0.062 -0.157 0.975 0.348 0.200 RESID 68 (H): 0.412 -0.418 -1.275 1.435 0.875 0.084 RESID 69 (G): -1.619 ----- -0.332 0.188 ----- -0.244 RESID 70 (V): 0.247 -0.154 -1.012 0.755 0.491 -0.695 RESID 71 (R): -2.517 0.124 -0.511 0.044 3.132 0.248 RESID 72 (Q): 3.752 0.384 0.116 0.171 2.199 0.707 RESID 73 (N): -0.450 0.076 0.980 1.297 -0.234 0.523 RESID 74 (G): 3.753 ----- 1.080 0.875 ----- 1.519 RESID 75 (D): 0.266 0.362 -0.877 1.686 0.158 0.616 RESID 76 (S): -4.719 0.552 1.154 0.972 1.197 0.016 RESID 77 (A): -3.098 0.093 -0.816 0.790 1.732 -0.310 RESID 78 (Y): 2.354 -0.294 -1.336 0.544 -0.936 -0.715 RESID 79 (L): 1.092 -1.118 -1.032 -0.177 -3.424 -1.144 RESID 80 (Y): -0.500 ----- ----- 0.677 -4.867 -0.457 RESID 81 (L): ----- 0.132 ----- -0.815 -2.540 ----- RESID 82 (L): 0.521 0.017 -0.978 -1.573 0.408 0.480 RESID 83 (S): -0.931 0.142 -1.384 -2.847 0.961 -0.161 RESID 84 (A): 2.064 0.148 0.370 -1.120 0.298 0.477 RESID 85 (R): 1.768 -0.122 1.754 0.564 -0.977 0.000 RESID 86 (N): 2.837 -0.273 1.796 0.829 -1.357 0.020 RESID 87 (T): 2.321 -0.357 -0.181 0.607 -1.330 -0.036 RESID 88 (S): -0.907 0.005 -1.177 0.408 -0.047 -0.235 RESID 89 (L): 0.714 0.197 -1.263 -1.232 1.541 -0.186 DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 78 Average Difference: 0.432 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 90 Average Difference: -0.019 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 76 Average Difference: 0.069 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 85 Average Difference: 0.060 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 80 Average Difference: -0.075 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 78 Average Difference: 0.028 +/- 0.582 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.337 0.117 RESID 2 (P): CA 62.487 62.487 64.124 -1.637 RESID 2 (P): CB 32.601 32.601 31.549 1.052 RESID 3 (T): HA 4.371 4.371 4.258 0.113 RESID 3 (T): C 173.814 173.814 174.205 -0.391 RESID 3 (T): CA 62.259 62.259 61.983 0.276 RESID 3 (T): CB 69.831 69.831 69.188 0.643 RESID 4 (Q): N 122.555 122.555 125.391 -2.836 RESID 4 (Q): HA 4.387 4.387 4.472 -0.085 RESID 4 (Q): C 174.673 174.673 175.371 -0.698 RESID 4 (Q): CA 55.794 55.794 54.949 0.845 RESID 4 (Q): CB 30.059 30.059 29.656 0.403 RESID 4 (Q): H 8.496 8.496 8.376 0.120 RESID 5 (D): N 120.261 120.261 120.162 0.099 RESID 5 (D): HA 4.838 4.838 4.697 0.141 RESID 5 (D): C 176.245 176.245 176.015 0.230 RESID 5 (D): CA 54.537 54.537 53.824 0.713 RESID 5 (D): CB 41.754 41.754 41.877 -0.123 RESID 5 (D): H 7.927 7.927 8.501 -0.574 RESID 6 (I): N 118.229 118.229 114.447 3.782 RESID 6 (I): HA 4.675 4.675 4.704 -0.028 RESID 6 (I): C 174.352 174.352 174.439 -0.087 RESID 6 (I): CA 59.262 59.262 59.049 0.213 RESID 6 (I): CB 42.503 42.503 41.669 0.834 RESID 6 (I): H 9.113 9.113 9.116 -0.003 RESID 7 (R): N 123.019 123.019 122.527 0.492 RESID 7 (R): HA 5.082 5.082 5.246 -0.164 RESID 7 (R): C 173.889 173.889 174.842 -0.953 RESID 7 (R): CA 54.860 54.860 54.908 -0.048 RESID 7 (R): CB 30.423 30.423 32.038 -1.615 RESID 7 (R): H 8.704 8.704 8.834 -0.130 RESID 8 (L): N 130.483 130.483 125.271 5.212 RESID 8 (L): HA 4.742 4.742 4.921 -0.179 RESID 8 (L): C 174.510 174.510 174.792 -0.282 RESID 8 (L): CA 53.539 53.539 52.921 0.618 RESID 8 (L): CB 47.099 47.099 45.633 1.466 RESID 8 (L): H 9.566 9.566 9.465 0.101 RESID 9 (W): N 130.399 130.399 126.710 3.689 RESID 9 (W): HA 5.181 5.181 4.868 0.313 RESID 9 (W): C 175.670 175.670 175.275 0.395 RESID 9 (W): CA 57.128 57.128 53.477 3.651 RESID 9 (W): CB 30.960 30.960 29.214 1.746 RESID 9 (W): H 8.821 8.821 8.927 -0.106 RESID 10 (V): N 125.037 125.037 124.007 1.030 RESID 10 (V): HA 4.604 4.604 4.351 0.253 RESID 10 (V): C 173.167 173.167 175.451 -2.284 RESID 10 (V): CA 60.422 60.422 59.737 0.685 RESID 10 (V): CB 34.287 34.287 32.102 2.185 RESID 10 (V): H 9.731 9.731 9.204 0.527 RESID 11 (S): N 126.607 126.607 123.547 3.060 RESID 11 (S): HA 3.758 3.758 4.421 -0.663 RESID 11 (S): CA 62.299 62.299 58.019 4.280 RESID 11 (S): CB 62.682 62.682 62.302 0.380 RESID 11 (S): H 9.211 9.211 9.191 0.020 RESID 12 (V): N 125.021 125.021 127.584 -2.563 RESID 12 (V): HA 4.517 4.517 4.662 -0.145 RESID 12 (V): C 174.817 174.817 175.220 -0.403 RESID 12 (V): CA 60.614 60.614 61.505 -0.891 RESID 12 (V): CB 32.316 32.316 32.758 -0.442 RESID 12 (V): H 8.465 8.465 9.213 -0.748 RESID 13 (E): N 129.436 129.436 127.806 1.630 RESID 13 (E): HA 4.972 4.972 5.132 -0.160 RESID 13 (E): CA 54.600 54.600 54.413 0.187 RESID 13 (E): CB 32.428 32.428 32.719 -0.291 RESID 13 (E): H 8.650 8.650 8.966 -0.316 RESID 14 (D): N 129.228 129.228 125.047 4.181 RESID 14 (D): HA 4.648 4.648 4.963 -0.315 RESID 14 (D): C 177.187 177.187 177.122 0.065 RESID 14 (D): CA 52.532 52.532 52.502 0.030 RESID 14 (D): CB 41.526 41.526 43.247 -1.721 RESID 14 (D): H 10.531 10.531 9.039 1.492 RESID 15 (A): N 118.952 118.952 127.870 -8.918 RESID 15 (A): HA 4.228 4.228 3.984 0.244 RESID 15 (A): C 178.364 178.364 178.536 -0.172 RESID 15 (A): CA 54.174 54.174 54.871 -0.697 RESID 15 (A): CB 18.177 18.177 18.952 -0.775 RESID 15 (A): H 8.382 8.382 8.685 -0.303 RESID 16 (Q): N 116.834 116.834 115.581 1.253 RESID 16 (Q): HA 4.334 4.334 4.027 0.307 RESID 16 (Q): C 174.890 174.890 175.052 -0.162 RESID 16 (Q): CA 55.586 55.586 55.408 0.177 RESID 16 (Q): CB 28.352 28.352 27.539 0.813 RESID 16 (Q): H 8.142 8.142 8.233 -0.091 RESID 17 (M): N 112.753 112.753 112.762 -0.009 RESID 17 (M): HA 3.909 3.909 3.921 -0.012 RESID 17 (M): CA 57.314 57.314 56.290 1.024 RESID 17 (M): CB 29.175 29.175 29.749 -0.574 RESID 17 (M): H 8.247 8.247 7.563 0.684 RESID 18 (H): HA 4.390 4.390 4.782 -0.392 RESID 18 (H): C 173.239 173.239 174.439 -1.200 RESID 18 (H): CA 56.570 56.570 54.194 2.376 RESID 19 (T): N 129.632 129.632 121.881 7.751 RESID 19 (T): HA 5.545 5.545 5.431 0.114 RESID 19 (T): C 174.341 174.341 174.072 0.269 RESID 19 (T): CA 60.832 60.832 60.867 -0.035 RESID 19 (T): CB 71.028 71.028 69.643 1.385 RESID 19 (T): H 9.109 9.109 8.675 0.434 RESID 20 (V): N 121.665 121.665 122.424 -0.759 RESID 20 (V): HA 4.501 4.501 4.664 -0.163 RESID 20 (V): C 173.602 173.602 174.268 -0.666 RESID 20 (V): CA 60.248 60.248 59.709 0.539 RESID 20 (V): CB 35.361 35.361 35.044 0.317 RESID 20 (V): H 8.558 8.558 9.049 -0.491 RESID 21 (T): N 116.545 116.545 118.948 -2.403 RESID 21 (T): HA 5.091 5.091 5.187 -0.096 RESID 21 (T): C 174.320 174.320 173.608 0.712 RESID 21 (T): CA 60.221 60.221 60.888 -0.666 RESID 21 (T): CB 70.340 70.340 69.840 0.500 RESID 21 (T): H 8.095 8.095 8.226 -0.131 RESID 22 (I): N 120.515 120.515 118.126 2.389 RESID 22 (I): HA 4.565 4.565 4.750 -0.185 RESID 22 (I): C 172.820 172.820 173.494 -0.674 RESID 22 (I): CA 59.696 59.696 59.068 0.628 RESID 22 (I): CB 42.401 42.401 41.602 0.798 RESID 22 (I): H 8.785 8.785 8.759 0.026 RESID 23 (W): N 119.389 119.389 123.030 -3.641 RESID 23 (W): HA 5.556 5.556 5.575 -0.019 RESID 23 (W): C 176.322 176.322 175.585 0.737 RESID 23 (W): CA 55.849 55.849 56.274 -0.425 RESID 23 (W): CB 31.442 31.442 31.781 -0.339 RESID 23 (W): H 8.222 8.222 8.977 -0.755 RESID 24 (L): N 122.032 122.032 123.054 -1.022 RESID 24 (L): HA 4.970 4.970 5.044 -0.074 RESID 24 (L): C 176.063 176.063 176.352 -0.289 RESID 24 (L): CA 52.922 52.922 53.695 -0.773 RESID 24 (L): CB 46.630 46.630 45.076 1.554 RESID 24 (L): H 9.252 9.252 9.500 -0.248 RESID 25 (T): N 120.424 120.424 121.245 -0.821 RESID 25 (T): HA 5.075 5.075 5.405 -0.330 RESID 25 (T): C 174.406 174.406 174.198 0.208 RESID 25 (T): CA 62.746 62.746 62.337 0.408 RESID 25 (T): CB 68.515 68.515 69.169 -0.654 RESID 25 (T): H 8.872 8.872 8.629 0.243 RESID 26 (V): N 118.229 118.229 121.301 -3.072 RESID 26 (V): HA 4.737 4.737 4.727 0.010 RESID 26 (V): C 173.368 173.368 173.353 0.015 RESID 26 (V): CA 58.056 58.056 59.273 -1.217 RESID 26 (V): CB 35.815 35.815 35.269 0.546 RESID 26 (V): H 9.122 9.122 9.287 -0.165 RESID 27 (R): N 116.527 116.527 116.609 -0.082 RESID 27 (R): HA 5.149 5.149 4.962 0.188 RESID 27 (R): C 176.077 176.077 174.685 1.392 RESID 27 (R): CA 52.857 52.857 53.048 -0.192 RESID 27 (R): CB 32.823 32.823 29.903 2.920 RESID 27 (R): H 7.222 7.222 8.510 -1.288 RESID 28 (P): HA 4.151 4.151 4.360 -0.209 RESID 28 (P): C 175.257 175.257 178.154 -2.897 RESID 28 (P): CA 65.025 65.025 65.698 -0.673 RESID 28 (P): CB 32.056 32.056 31.911 0.145 RESID 29 (D): N 111.072 111.072 114.527 -3.455 RESID 29 (D): HA 4.553 4.553 4.476 0.077 RESID 29 (D): C 175.709 175.709 176.792 -1.083 RESID 29 (D): CA 53.505 53.505 55.630 -2.125 RESID 29 (D): CB 39.647 39.647 40.799 -1.152 RESID 29 (D): H 8.088 8.088 8.417 -0.329 RESID 30 (M): N 120.062 120.062 118.180 1.882 RESID 30 (M): HA 4.382 4.382 4.418 -0.036 RESID 30 (M): C 175.622 175.622 175.542 0.080 RESID 30 (M): CA 56.377 56.377 56.517 -0.140 RESID 30 (M): CB 34.624 34.624 33.704 0.920 RESID 30 (M): H 7.624 7.624 7.948 -0.324 RESID 31 (T): N 111.012 111.012 114.978 -3.966 RESID 31 (T): HA 4.786 4.786 4.956 -0.170 RESID 31 (T): C 176.588 176.588 175.048 1.540 RESID 31 (T): CA 59.943 59.943 60.298 -0.355 RESID 31 (T): CB 70.983 70.983 72.289 -1.306 RESID 31 (T): H 8.215 8.215 7.912 0.303 RESID 32 (V): N 123.255 123.255 125.531 -2.276 RESID 32 (V): HA 3.225 3.225 3.194 0.031 RESID 32 (V): C 177.968 177.968 176.738 1.230 RESID 32 (V): CA 65.999 65.999 66.466 -0.467 RESID 32 (V): CB 30.713 30.713 31.292 -0.579 RESID 32 (V): H 8.297 8.297 8.423 -0.126 RESID 33 (A): N 122.978 122.978 122.598 0.380 RESID 33 (A): HA 3.882 3.882 3.871 0.011 RESID 33 (A): C 180.224 180.224 179.440 0.784 RESID 33 (A): CA 56.008 56.008 55.638 0.370 RESID 33 (A): CB 18.111 18.111 17.744 0.367 RESID 33 (A): H 9.131 9.131 8.771 0.360 RESID 34 (S): N 115.295 115.295 115.279 0.016 RESID 34 (S): HA 4.293 4.293 4.075 0.218 RESID 34 (S): C 177.116 177.116 176.823 0.293 RESID 34 (S): CA 62.234 62.234 61.768 0.466 RESID 34 (S): CB 63.411 63.411 62.700 0.711 RESID 34 (S): H 7.871 7.871 8.092 -0.221 RESID 35 (L): N 128.157 128.157 122.554 5.603 RESID 35 (L): HA 3.993 3.993 3.870 0.123 RESID 35 (L): C 177.717 177.717 178.408 -0.691 RESID 35 (L): CA 58.471 58.471 57.931 0.540 RESID 35 (L): CB 42.070 42.070 40.911 1.159 RESID 35 (L): H 8.162 8.162 7.889 0.273 RESID 36 (K): N 117.875 117.875 120.837 -2.962 RESID 36 (K): HA 5.033 5.033 4.550 0.483 RESID 36 (K): C 181.061 181.061 179.274 1.787 RESID 36 (K): CA 58.738 58.738 59.810 -1.072 RESID 36 (K): CB 34.115 34.115 32.157 1.958 RESID 36 (K): H 8.632 8.632 8.439 0.193 RESID 37 (D): N 119.795 119.795 119.797 -0.002 RESID 37 (D): HA 4.648 4.648 4.485 0.163 RESID 37 (D): C 178.132 178.132 178.825 -0.693 RESID 37 (D): CA 57.836 57.836 57.647 0.189 RESID 37 (D): CB 40.913 40.913 41.099 -0.186 RESID 37 (D): H 7.717 7.717 8.477 -0.760 RESID 38 (M): N 121.795 121.795 118.385 3.410 RESID 38 (M): HA 4.155 4.155 4.373 -0.218 RESID 38 (M): C 178.173 178.173 178.278 -0.105 RESID 38 (M): CA 59.353 59.353 58.970 0.383 RESID 38 (M): CB 33.482 33.482 32.532 0.950 RESID 38 (M): H 8.140 8.140 8.412 -0.272 RESID 39 (V): N 117.909 117.909 121.715 -3.806 RESID 39 (V): HA 4.004 4.004 3.749 0.255 RESID 39 (V): C 178.553 178.553 177.850 0.703 RESID 39 (V): CA 66.942 66.942 67.111 -0.168 RESID 39 (V): CB 31.586 31.586 31.276 0.310 RESID 39 (V): H 8.572 8.572 9.015 -0.443 RESID 40 (F): N 123.823 123.823 121.216 2.607 RESID 40 (F): HA 4.557 4.557 4.557 0.000 RESID 40 (F): C 178.491 178.491 177.401 1.090 RESID 40 (F): CA 60.294 60.294 61.597 -1.303 RESID 40 (F): CB 38.633 38.633 38.940 -0.306 RESID 40 (F): H 8.707 8.707 7.909 0.798 RESID 41 (L): N 121.596 121.596 119.144 2.452 RESID 41 (L): HA 3.604 3.604 3.580 0.024 RESID 41 (L): C 178.955 178.955 178.228 0.727 RESID 41 (L): CA 58.016 58.016 57.416 0.600 RESID 41 (L): CB 41.634 41.634 41.410 0.223 RESID 41 (L): H 8.159 8.159 7.531 0.628 RESID 42 (D): N 116.260 116.260 118.793 -2.533 RESID 42 (D): HA 4.382 4.382 4.249 0.133 RESID 42 (D): C 177.471 177.471 177.415 0.056 RESID 42 (D): CA 56.430 56.430 56.438 -0.008 RESID 42 (D): CB 41.607 41.607 41.287 0.320 RESID 42 (D): H 8.026 8.026 8.380 -0.354 RESID 43 (Y): N 114.787 114.787 115.213 -0.426 RESID 43 (Y): HA 4.225 4.225 4.597 -0.372 RESID 43 (Y): C 176.379 176.379 175.806 0.573 RESID 43 (Y): CA 58.827 58.827 57.939 0.888 RESID 43 (Y): CB 39.759 39.759 38.711 1.048 RESID 43 (Y): H 8.282 8.282 8.254 0.028 RESID 44 (G): N 107.866 107.866 108.554 -0.688 RESID 44 (G): C 174.338 174.338 175.183 -0.845 RESID 44 (G): CA 45.762 45.762 45.530 0.232 RESID 44 (G): H 7.826 7.826 7.865 -0.039 RESID 45 (F): N 119.343 119.343 121.620 -2.277 RESID 45 (F): HA 5.388 5.388 4.722 0.666 RESID 45 (F): C 172.635 172.635 174.596 -1.961 RESID 45 (F): CA 51.988 51.988 54.777 -2.789 RESID 45 (F): CB 37.800 37.800 37.856 -0.056 RESID 45 (F): H 6.212 6.212 7.727 -1.515 RESID 46 (P): HA 4.212 4.212 4.303 -0.091 RESID 47 (P): HA 4.176 4.176 4.261 -0.085 RESID 47 (P): C 178.700 178.700 178.241 0.459 RESID 47 (P): CA 66.726 66.726 65.527 1.199 RESID 47 (P): CB 32.743 32.743 31.739 1.004 RESID 48 (V): N 111.371 111.371 117.465 -6.094 RESID 48 (V): HA 4.082 4.082 3.825 0.257 RESID 48 (V): C 175.948 175.948 177.052 -1.104 RESID 48 (V): CA 63.796 63.796 65.115 -1.319 RESID 48 (V): CB 31.501 31.501 31.293 0.208 RESID 48 (V): H 7.862 7.862 7.856 0.006 RESID 49 (L): N 117.787 117.787 119.144 -1.357 RESID 49 (L): HA 4.517 4.517 4.258 0.259 RESID 49 (L): C 175.490 175.490 177.638 -2.148 RESID 49 (L): CA 53.901 53.901 56.704 -2.803 RESID 49 (L): CB 40.992 40.992 42.253 -1.261 RESID 49 (L): H 7.648 7.648 7.304 0.344 RESID 50 (Q): N 117.064 117.064 120.386 -3.322 RESID 50 (Q): HA 4.170 4.170 4.503 -0.333 RESID 50 (Q): CA 56.010 56.010 55.919 0.091 RESID 50 (Q): CB 31.370 31.370 28.629 2.741 RESID 50 (Q): H 7.376 7.376 8.304 -0.928 RESID 52 (W): HA 4.353 4.353 5.170 -0.817 RESID 52 (W): C 174.868 174.868 175.813 -0.945 RESID 52 (W): CA 56.727 56.727 57.539 -0.812 RESID 52 (W): CB 28.934 28.934 31.027 -2.093 RESID 53 (V): N 126.326 126.326 125.692 0.634 RESID 53 (V): HA 3.677 3.677 4.504 -0.827 RESID 53 (V): C 173.943 173.943 174.106 -0.163 RESID 53 (V): CA 57.070 57.070 61.043 -3.973 RESID 53 (V): CB 34.037 34.037 35.062 -1.024 RESID 53 (V): H 8.525 8.525 9.597 -1.072 RESID 54 (I): N 122.310 122.310 124.651 -2.341 RESID 54 (I): HA 4.654 4.654 4.438 0.216 RESID 54 (I): CA 60.762 60.762 59.903 0.859 RESID 54 (I): CB 41.000 41.000 41.138 -0.138 RESID 54 (I): H 8.006 8.006 8.558 -0.552 RESID 55 (G): C 175.471 175.471 174.931 0.540 RESID 55 (G): CA 48.013 48.013 47.396 0.617 RESID 56 (Q): N 111.690 111.690 115.552 -3.862 RESID 56 (Q): HA 3.927 3.927 4.582 -0.655 RESID 56 (Q): C 175.683 175.683 175.431 0.252 RESID 56 (Q): CA 57.041 57.041 54.170 2.871 RESID 56 (Q): CB 28.691 28.691 27.967 0.724 RESID 56 (Q): H 8.972 8.972 7.946 1.026 RESID 57 (R): N 120.629 120.629 122.036 -1.407 RESID 57 (R): HA 4.506 4.506 4.204 0.302 RESID 57 (R): C 175.232 175.232 175.349 -0.117 RESID 57 (R): CA 55.676 55.676 56.597 -0.921 RESID 57 (R): CB 29.239 29.239 31.497 -2.258 RESID 57 (R): H 8.505 8.505 8.676 -0.171 RESID 58 (L): N 114.814 114.814 122.999 -8.185 RESID 58 (L): HA 3.767 3.767 4.667 -0.900 RESID 58 (L): H 8.371 8.371 8.618 -0.247 RESID 59 (A): N 115.826 115.826 121.563 -5.737 RESID 59 (A): HA 4.302 4.302 4.191 0.111 RESID 59 (A): CA 52.526 52.526 53.304 -0.778 RESID 59 (A): CB 18.074 18.074 18.645 -0.571 RESID 59 (A): H 7.955 7.955 8.320 -0.365 RESID 60 (R): N 115.166 115.166 118.381 -3.215 RESID 60 (R): HA 4.507 4.507 4.518 -0.011 RESID 60 (R): C 178.429 178.429 175.888 2.541 RESID 60 (R): CA 55.323 55.323 55.212 0.111 RESID 60 (R): CB 29.089 29.089 32.269 -3.179 RESID 60 (R): H 7.917 7.917 7.665 0.252 RESID 61 (D): N 119.389 119.389 128.023 -8.634 RESID 61 (D): HA 4.214 4.214 4.545 -0.331 RESID 61 (D): C 176.880 176.880 177.319 -0.439 RESID 61 (D): CA 57.979 57.979 56.742 1.237 RESID 61 (D): CB 41.514 41.514 40.650 0.864 RESID 61 (D): H 8.309 8.309 9.055 -0.746 RESID 62 (Q): N 113.090 113.090 115.757 -2.667 RESID 62 (Q): HA 4.465 4.465 4.075 0.390 RESID 62 (Q): C 176.397 176.397 176.048 0.349 RESID 62 (Q): CA 56.350 56.350 56.949 -0.599 RESID 62 (Q): CB 28.096 28.096 28.414 -0.318 RESID 62 (Q): H 8.611 8.611 8.388 0.223 RESID 63 (E): N 119.851 119.851 118.810 1.041 RESID 63 (E): HA 4.557 4.557 4.141 0.416 RESID 63 (E): C 176.236 176.236 177.089 -0.853 RESID 63 (E): CA 55.369 55.369 56.511 -1.143 RESID 63 (E): CB 31.040 31.040 29.607 1.433 RESID 63 (E): H 7.885 7.885 7.387 0.498 RESID 64 (T): N 108.125 108.125 115.325 -7.200 RESID 64 (T): HA 4.988 4.988 4.558 0.430 RESID 64 (T): C 178.372 178.372 176.451 1.921 RESID 64 (T): CA 59.940 59.940 61.330 -1.390 RESID 64 (T): CB 71.802 71.802 69.806 1.996 RESID 64 (T): H 8.368 8.368 8.238 0.130 RESID 65 (L): N 122.800 122.800 125.033 -2.233 RESID 65 (L): HA 3.943 3.943 4.145 -0.202 RESID 65 (L): C 180.730 180.730 179.225 1.505 RESID 65 (L): CA 58.964 58.964 58.234 0.730 RESID 65 (L): CB 39.337 39.337 41.530 -2.193 RESID 65 (L): H 8.679 8.679 9.507 -0.828 RESID 66 (H): N 121.587 121.587 118.833 2.754 RESID 66 (H): HA 4.392 4.392 4.448 -0.056 RESID 66 (H): C 179.970 179.970 177.811 2.159 RESID 66 (H): CA 60.281 60.281 59.465 0.816 RESID 66 (H): CB 30.891 30.891 29.368 1.523 RESID 66 (H): H 9.432 9.432 8.974 0.458 RESID 67 (S): N 117.711 117.711 115.424 2.287 RESID 67 (S): HA 4.226 4.226 4.202 0.024 RESID 67 (S): C 175.051 175.051 175.418 -0.367 RESID 67 (S): CA 61.625 61.625 60.816 0.809 RESID 67 (S): CB 62.901 62.901 62.850 0.051 RESID 67 (S): H 8.211 8.211 7.846 0.365 RESID 68 (H): N 119.139 119.139 116.944 2.195 RESID 68 (H): HA 4.658 4.658 4.670 -0.012 RESID 68 (H): C 174.308 174.308 176.250 -1.942 RESID 68 (H): CA 56.928 56.928 55.661 1.267 RESID 68 (H): CB 30.638 30.638 29.666 0.972 RESID 68 (H): H 7.607 7.607 7.659 -0.052 RESID 69 (G): N 106.147 106.147 108.089 -1.942 RESID 69 (G): C 173.849 173.849 174.586 -0.737 RESID 69 (G): CA 45.692 45.692 45.250 0.442 RESID 69 (G): H 7.894 7.894 8.202 -0.308 RESID 70 (V): N 121.814 121.814 122.027 -0.213 RESID 70 (V): HA 3.980 3.980 3.724 0.256 RESID 70 (V): C 174.721 174.721 174.771 -0.050 RESID 70 (V): CA 63.533 63.533 63.620 -0.087 RESID 70 (V): CB 30.386 30.386 29.444 0.942 RESID 70 (V): H 7.384 7.384 7.514 -0.130 RESID 71 (R): N 123.713 123.713 123.895 -0.182 RESID 71 (R): HA 4.575 4.575 4.275 0.300 RESID 71 (R): C 175.249 175.249 176.102 -0.853 RESID 71 (R): CA 56.102 56.102 56.283 -0.181 RESID 71 (R): CB 35.020 35.020 31.468 3.552 RESID 71 (R): H 9.319 9.319 8.198 1.121 RESID 72 (Q): N 119.592 119.592 116.993 2.599 RESID 72 (Q): HA 4.832 4.832 4.494 0.338 RESID 72 (Q): C 173.470 173.470 174.110 -0.640 RESID 72 (Q): CA 54.329 54.329 53.709 0.620 RESID 72 (Q): CB 32.503 32.503 32.910 -0.407 RESID 72 (Q): H 8.935 8.935 7.690 1.245 RESID 73 (N): N 118.123 118.123 118.449 -0.326 RESID 73 (N): HA 4.862 4.862 4.656 0.206 RESID 73 (N): C 177.428 177.428 176.322 1.106 RESID 73 (N): CA 54.541 54.541 53.391 1.150 RESID 73 (N): CB 38.640 38.640 38.632 0.008 RESID 73 (N): H 8.744 8.744 8.415 0.329 RESID 74 (G): N 111.694 111.694 106.412 5.282 RESID 74 (G): C 174.666 174.666 173.522 1.144 RESID 74 (G): CA 45.472 45.472 44.559 0.913 RESID 74 (G): H 9.779 9.779 8.487 1.292 RESID 75 (D): N 122.267 122.267 120.016 2.251 RESID 75 (D): HA 4.884 4.884 4.349 0.535 RESID 75 (D): C 173.996 173.996 174.531 -0.535 RESID 75 (D): CA 56.140 56.140 53.464 2.676 RESID 75 (D): CB 41.715 41.715 41.286 0.429 RESID 75 (D): H 7.923 7.923 7.373 0.550 RESID 76 (S): N 111.974 111.974 115.628 -3.654 RESID 76 (S): HA 5.922 5.922 5.503 0.419 RESID 76 (S): C 174.149 174.149 173.462 0.687 RESID 76 (S): CA 57.643 57.643 56.806 0.838 RESID 76 (S): CB 67.833 67.833 66.601 1.232 RESID 76 (S): H 8.229 8.229 8.251 -0.022 RESID 77 (A): N 121.293 121.293 124.605 -3.312 RESID 77 (A): HA 4.801 4.801 4.690 0.111 RESID 77 (A): C 173.571 173.571 174.357 -0.786 RESID 77 (A): CA 51.411 51.411 50.938 0.473 RESID 77 (A): CB 24.258 24.258 22.491 1.767 RESID 77 (A): H 8.672 8.672 9.113 -0.441 RESID 78 (Y): N 119.415 119.415 120.108 -0.693 RESID 78 (Y): HA 4.735 4.735 5.186 -0.451 RESID 78 (Y): C 172.382 172.382 173.457 -1.075 RESID 78 (Y): CA 57.602 57.602 56.694 0.909 RESID 78 (Y): CB 41.018 41.018 42.172 -1.154 RESID 78 (Y): H 8.521 8.521 9.073 -0.552 RESID 79 (L): N 125.101 125.101 127.456 -2.355 RESID 79 (L): HA 4.030 4.030 5.043 -1.013 RESID 79 (L): C 173.140 173.140 174.303 -1.163 RESID 79 (L): CA 52.541 52.541 52.747 -0.206 RESID 79 (L): CB 42.280 42.280 45.042 -2.762 RESID 79 (L): H 8.218 8.218 9.279 -1.061 RESID 80 (Y): N 126.713 126.713 125.636 1.077 RESID 80 (Y): CA 56.561 56.561 56.880 -0.319 RESID 80 (Y): CB 37.303 37.303 41.435 -4.133 RESID 80 (Y): H 9.016 9.016 9.615 -0.599 RESID 81 (L): HA 4.982 4.982 4.784 0.198 RESID 81 (L): CA 52.500 52.500 53.428 -0.928 RESID 81 (L): CB 41.961 41.961 42.001 -0.040 RESID 82 (L): N 124.459 124.459 124.904 -0.445 RESID 82 (L): HA 4.354 4.354 4.386 -0.032 RESID 82 (L): C 176.500 176.500 176.858 -0.358 RESID 82 (L): CA 53.904 53.904 54.444 -0.540 RESID 82 (L): CB 42.758 42.758 42.817 -0.059 RESID 82 (L): H 8.898 8.898 8.169 0.729 RESID 83 (S): N 113.203 113.203 117.478 -4.275 RESID 83 (S): HA 4.351 4.351 4.200 0.151 RESID 83 (S): C 174.662 174.662 173.565 1.097 RESID 83 (S): CA 58.099 58.099 59.441 -1.342 RESID 83 (S): CB 64.197 64.197 62.306 1.891 RESID 83 (S): H 8.277 8.277 8.544 -0.267 RESID 84 (A): N 126.171 126.171 128.627 -2.456 RESID 84 (A): HA 4.290 4.290 4.387 -0.097 RESID 84 (A): C 177.502 177.502 175.296 2.206 RESID 84 (A): CA 52.550 52.550 51.777 0.773 RESID 84 (A): CB 19.386 19.386 20.941 -1.555 RESID 84 (A): H 8.494 8.494 7.774 0.720 RESID 85 (R): N 119.720 119.720 119.220 0.500 RESID 85 (R): HA 4.269 4.269 4.563 -0.294 RESID 85 (R): C 175.930 175.930 175.023 0.907 RESID 85 (R): CA 56.146 56.146 54.522 1.624 RESID 85 (R): CB 30.844 30.844 31.937 -1.093 RESID 85 (R): H 8.338 8.338 8.485 -0.147 RESID 86 (N): N 119.902 119.902 120.697 -0.795 RESID 86 (N): HA 4.784 4.784 4.792 -0.008 RESID 86 (N): C 175.451 175.451 176.204 -0.753 RESID 86 (N): CA 53.418 53.418 52.843 0.576 RESID 86 (N): CB 38.821 38.821 39.417 -0.596 RESID 86 (N): H 8.514 8.514 8.576 -0.062 RESID 87 (T): N 114.204 114.204 122.749 -8.545 RESID 87 (T): HA 4.306 4.306 4.258 0.048 RESID 87 (T): C 174.492 174.492 174.509 -0.017 RESID 87 (T): CA 62.025 62.025 61.450 0.575 RESID 87 (T): CB 69.679 69.679 68.062 1.617 RESID 87 (T): H 8.131 8.131 8.703 -0.572 RESID 88 (S): N 117.855 117.855 117.233 0.622 RESID 88 (S): HA 4.498 4.498 4.354 0.144 RESID 88 (S): C 174.238 174.238 175.218 -0.980 RESID 88 (S): CA 58.503 58.503 58.372 0.131 RESID 88 (S): CB 63.837 63.837 63.959 -0.122 RESID 88 (S): H 8.310 8.310 8.341 -0.031 RESID 89 (L): N 124.161 124.161 124.488 -0.327 RESID 89 (L): HA 4.376 4.376 4.246 0.130 RESID 89 (L): C 176.159 176.159 175.792 0.367 RESID 89 (L): CA 55.251 55.251 55.523 -0.272 RESID 89 (L): CB 42.462 42.462 39.617 2.845 RESID 89 (L): H 8.266 8.266 8.755 -0.489 N HA C CA CB H RESID 3 (T): ----- 0.113 -0.391 0.276 0.643 ----- RESID 4 (Q): -2.836 -0.085 -0.698 0.845 0.403 0.120 RESID 5 (D): 0.099 0.141 0.230 0.713 -0.123 -0.574 RESID 6 (I): 3.782 -0.028 -0.087 0.213 0.834 -0.003 RESID 7 (R): 0.492 -0.164 -0.953 -0.048 -1.615 -0.130 RESID 8 (L): 5.212 -0.179 -0.282 0.618 1.466 0.101 RESID 9 (W): 3.689 0.313 0.395 3.651 1.746 -0.106 RESID 10 (V): 1.030 0.253 -2.284 0.685 2.185 0.527 RESID 11 (S): 3.060 -0.663 ----- 4.280 0.380 0.020 RESID 12 (V): -2.563 -0.145 -0.403 -0.891 -0.442 -0.748 RESID 13 (E): 1.630 -0.160 ----- 0.187 -0.291 -0.316 RESID 14 (D): 4.181 -0.315 0.065 0.030 -1.721 1.492 RESID 15 (A): -8.918 0.244 -0.172 -0.697 -0.775 -0.303 RESID 16 (Q): 1.253 0.307 -0.162 0.177 0.813 -0.091 RESID 17 (M): -0.009 -0.012 ----- 1.024 -0.574 0.684 RESID 18 (H): ----- -0.392 -1.200 2.376 ----- ----- RESID 19 (T): 7.751 0.114 0.269 -0.035 1.385 0.434 RESID 20 (V): -0.759 -0.163 -0.666 0.539 0.317 -0.491 RESID 21 (T): -2.403 -0.096 0.712 -0.666 0.500 -0.131 RESID 22 (I): 2.389 -0.185 -0.674 0.628 0.798 0.026 RESID 23 (W): -3.641 -0.019 0.737 -0.425 -0.339 -0.755 RESID 24 (L): -1.022 -0.074 -0.289 -0.773 1.554 -0.248 RESID 25 (T): -0.821 -0.330 0.208 0.408 -0.654 0.243 RESID 26 (V): -3.072 0.010 0.015 -1.217 0.546 -0.165 RESID 27 (R): -0.082 0.188 1.392 -0.192 2.920 -1.288 RESID 28 (P): ----- -0.209 -2.897 -0.673 0.145 ----- RESID 29 (D): -3.455 0.077 -1.083 -2.125 -1.152 -0.329 RESID 30 (M): 1.882 -0.036 0.080 -0.140 0.920 -0.324 RESID 31 (T): -3.966 -0.170 1.540 -0.355 -1.306 0.303 RESID 32 (V): -2.276 0.031 1.230 -0.467 -0.579 -0.126 RESID 33 (A): 0.380 0.011 0.784 0.370 0.367 0.360 RESID 34 (S): 0.016 0.218 0.293 0.466 0.711 -0.221 RESID 35 (L): 5.603 0.123 -0.691 0.540 1.159 0.273 RESID 36 (K): -2.962 0.483 1.787 -1.072 1.958 0.193 RESID 37 (D): -0.002 0.163 -0.693 0.189 -0.186 -0.760 RESID 38 (M): 3.410 -0.218 -0.105 0.383 0.950 -0.272 RESID 39 (V): -3.806 0.255 0.703 -0.168 0.310 -0.443 RESID 40 (F): 2.607 0.000 1.090 -1.303 -0.306 0.798 RESID 41 (L): 2.452 0.024 0.727 0.600 0.223 0.628 RESID 42 (D): -2.533 0.133 0.056 -0.008 0.320 -0.354 RESID 43 (Y): -0.426 -0.372 0.573 0.888 1.048 0.028 RESID 44 (G): -0.688 ----- -0.845 0.232 ----- -0.039 RESID 45 (F): -2.277 0.666 -1.961 -2.789 -0.056 -1.515 RESID 46 (P): ----- -0.091 ----- ----- ----- ----- RESID 47 (P): ----- -0.085 0.459 1.199 1.004 ----- RESID 48 (V): -6.094 0.257 -1.104 -1.319 0.208 0.006 RESID 49 (L): -1.357 0.259 -2.148 -2.803 -1.261 0.344 RESID 50 (Q): -3.322 -0.333 ----- 0.091 2.741 -0.928 RESID 52 (W): ----- -0.817 -0.945 -0.812 -2.093 ----- RESID 53 (V): 0.634 -0.827 -0.163 -3.973 -1.024 -1.072 RESID 54 (I): -2.341 0.216 ----- 0.859 -0.138 -0.552 RESID 55 (G): ----- ----- 0.540 0.617 ----- ----- RESID 56 (Q): -3.862 -0.655 0.252 2.871 0.724 1.026 RESID 57 (R): -1.407 0.302 -0.117 -0.921 -2.258 -0.171 RESID 58 (L): -8.185 -0.900 ----- ----- ----- -0.247 RESID 59 (A): -5.737 0.111 ----- -0.778 -0.571 -0.365 RESID 60 (R): -3.215 -0.011 2.541 0.111 -3.179 0.252 RESID 61 (D): -8.634 -0.331 -0.439 1.237 0.864 -0.746 RESID 62 (Q): -2.667 0.390 0.349 -0.599 -0.318 0.223 RESID 63 (E): 1.041 0.416 -0.853 -1.143 1.433 0.498 RESID 64 (T): -7.200 0.430 1.921 -1.390 1.996 0.130 RESID 65 (L): -2.233 -0.202 1.505 0.730 -2.193 -0.828 RESID 66 (H): 2.754 -0.056 2.159 0.816 1.523 0.458 RESID 67 (S): 2.287 0.024 -0.367 0.809 0.051 0.365 RESID 68 (H): 2.195 -0.012 -1.942 1.267 0.972 -0.052 RESID 69 (G): -1.942 ----- -0.737 0.442 ----- -0.308 RESID 70 (V): -0.213 0.256 -0.050 -0.087 0.942 -0.130 RESID 71 (R): -0.182 0.300 -0.853 -0.181 3.552 1.121 RESID 72 (Q): 2.599 0.338 -0.640 0.620 -0.407 1.245 RESID 73 (N): -0.326 0.206 1.106 1.150 0.008 0.329 RESID 74 (G): 5.282 ----- 1.144 0.913 ----- 1.292 RESID 75 (D): 2.251 0.535 -0.535 2.676 0.429 0.550 RESID 76 (S): -3.654 0.419 0.687 0.838 1.232 -0.022 RESID 77 (A): -3.312 0.111 -0.786 0.473 1.767 -0.441 RESID 78 (Y): -0.693 -0.451 -1.075 0.909 -1.154 -0.552 RESID 79 (L): -2.355 -1.013 -1.163 -0.206 -2.762 -1.061 RESID 80 (Y): 1.077 ----- ----- -0.319 -4.133 -0.599 RESID 81 (L): ----- 0.198 ----- -0.928 -0.040 ----- RESID 82 (L): -0.445 -0.032 -0.358 -0.540 -0.059 0.729 RESID 83 (S): -4.275 0.151 1.097 -1.342 1.891 -0.267 RESID 84 (A): -2.456 -0.097 2.206 0.773 -1.555 0.720 RESID 85 (R): 0.500 -0.294 0.907 1.624 -1.093 -0.147 RESID 86 (N): -0.795 -0.008 -0.753 0.576 -0.596 -0.062 RESID 87 (T): -8.545 0.048 -0.017 0.575 1.617 -0.572 RESID 88 (S): 0.622 0.144 -0.980 0.131 -0.122 -0.031 RESID 89 (L): -0.327 0.130 0.367 -0.272 2.845 -0.489 DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 78 Average Difference: 0.797 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 90 Average Difference: -0.025 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 76 Average Difference: 0.032 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 85 Average Difference: -0.110 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 80 Average Difference: -0.205 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 78 Average Difference: 0.049 +/- 0.581 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.434 0.020 RESID 2 (P): CA 62.487 62.487 64.174 -1.687 RESID 2 (P): CB 32.601 32.601 31.890 0.711 RESID 3 (T): HA 4.371 4.371 4.507 -0.136 RESID 3 (T): C 173.814 173.814 173.630 0.184 RESID 3 (T): CA 62.259 62.259 61.843 0.416 RESID 3 (T): CB 69.831 69.831 69.611 0.220 RESID 4 (Q): N 122.555 122.555 125.983 -3.428 RESID 4 (Q): HA 4.387 4.387 4.603 -0.216 RESID 4 (Q): C 174.673 174.673 174.685 -0.012 RESID 4 (Q): CA 55.794 55.794 54.619 1.175 RESID 4 (Q): CB 30.059 30.059 30.438 -0.379 RESID 4 (Q): H 8.496 8.496 8.326 0.170 RESID 5 (D): N 120.261 120.261 119.490 0.771 RESID 5 (D): HA 4.838 4.838 4.898 -0.060 RESID 5 (D): C 176.245 176.245 175.753 0.492 RESID 5 (D): CA 54.537 54.537 54.289 0.248 RESID 5 (D): CB 41.754 41.754 41.552 0.202 RESID 5 (D): H 7.927 7.927 8.431 -0.504 RESID 6 (I): N 118.229 118.229 114.905 3.324 RESID 6 (I): HA 4.675 4.675 4.651 0.024 RESID 6 (I): C 174.352 174.352 174.715 -0.363 RESID 6 (I): CA 59.262 59.262 59.059 0.203 RESID 6 (I): CB 42.503 42.503 41.860 0.643 RESID 6 (I): H 9.113 9.113 8.921 0.192 RESID 7 (R): N 123.019 123.019 122.244 0.775 RESID 7 (R): HA 5.082 5.082 4.916 0.166 RESID 7 (R): C 173.889 173.889 175.249 -1.360 RESID 7 (R): CA 54.860 54.860 56.086 -1.226 RESID 7 (R): CB 30.423 30.423 31.092 -0.669 RESID 7 (R): H 8.704 8.704 8.675 0.029 RESID 8 (L): N 130.483 130.483 125.893 4.590 RESID 8 (L): HA 4.742 4.742 4.721 0.021 RESID 8 (L): C 174.510 174.510 174.466 0.044 RESID 8 (L): CA 53.539 53.539 53.387 0.152 RESID 8 (L): CB 47.099 47.099 45.670 1.429 RESID 8 (L): H 9.566 9.566 9.446 0.120 RESID 9 (W): N 130.399 130.399 126.888 3.511 RESID 9 (W): HA 5.181 5.181 5.134 0.047 RESID 9 (W): C 175.670 175.670 175.294 0.376 RESID 9 (W): CA 57.128 57.128 53.846 3.282 RESID 9 (W): CB 30.960 30.960 30.622 0.338 RESID 9 (W): H 8.821 8.821 9.134 -0.313 RESID 10 (V): N 125.037 125.037 122.495 2.542 RESID 10 (V): HA 4.604 4.604 4.406 0.198 RESID 10 (V): C 173.167 173.167 175.315 -2.148 RESID 10 (V): CA 60.422 60.422 60.184 0.239 RESID 10 (V): CB 34.287 34.287 33.530 0.757 RESID 10 (V): H 9.731 9.731 8.766 0.965 RESID 11 (S): N 126.607 126.607 123.006 3.601 RESID 11 (S): HA 3.758 3.758 4.507 -0.749 RESID 11 (S): CA 62.299 62.299 59.170 3.129 RESID 11 (S): CB 62.682 62.682 63.324 -0.642 RESID 11 (S): H 9.211 9.211 9.189 0.022 RESID 12 (V): N 125.021 125.021 126.589 -1.568 RESID 12 (V): HA 4.517 4.517 4.858 -0.341 RESID 12 (V): C 174.817 174.817 174.520 0.297 RESID 12 (V): CA 60.614 60.614 60.733 -0.119 RESID 12 (V): CB 32.316 32.316 34.798 -2.482 RESID 12 (V): H 8.465 8.465 9.283 -0.818 RESID 13 (E): N 129.436 129.436 127.926 1.510 RESID 13 (E): HA 4.972 4.972 4.897 0.075 RESID 13 (E): CA 54.600 54.600 53.792 0.808 RESID 13 (E): CB 32.428 32.428 31.854 0.574 RESID 13 (E): H 8.650 8.650 8.680 -0.030 RESID 14 (D): N 129.228 129.228 126.182 3.046 RESID 14 (D): HA 4.648 4.648 4.429 0.219 RESID 14 (D): C 177.187 177.187 176.569 0.618 RESID 14 (D): CA 52.532 52.532 53.899 -1.367 RESID 14 (D): CB 41.526 41.526 42.809 -1.283 RESID 14 (D): H 10.531 10.531 8.952 1.579 RESID 15 (A): N 118.952 118.952 125.557 -6.605 RESID 15 (A): HA 4.228 4.228 4.295 -0.067 RESID 15 (A): C 178.364 178.364 177.890 0.474 RESID 15 (A): CA 54.174 54.174 54.611 -0.437 RESID 15 (A): CB 18.177 18.177 18.765 -0.588 RESID 15 (A): H 8.382 8.382 8.488 -0.106 RESID 16 (Q): N 116.834 116.834 116.238 0.596 RESID 16 (Q): HA 4.334 4.334 4.118 0.216 RESID 16 (Q): C 174.890 174.890 176.021 -1.131 RESID 16 (Q): CA 55.586 55.586 55.648 -0.062 RESID 16 (Q): CB 28.352 28.352 27.345 1.007 RESID 16 (Q): H 8.142 8.142 8.073 0.069 RESID 17 (M): N 112.753 112.753 114.413 -1.660 RESID 17 (M): HA 3.909 3.909 4.262 -0.353 RESID 17 (M): CA 57.314 57.314 56.348 0.966 RESID 17 (M): CB 29.175 29.175 29.974 -0.799 RESID 17 (M): H 8.247 8.247 8.454 -0.206 RESID 18 (H): HA 4.390 4.390 4.902 -0.512 RESID 18 (H): C 173.239 173.239 174.470 -1.231 RESID 18 (H): CA 56.570 56.570 54.505 2.065 RESID 19 (T): N 129.632 129.632 122.759 6.873 RESID 19 (T): HA 5.545 5.545 4.979 0.566 RESID 19 (T): C 174.341 174.341 173.930 0.411 RESID 19 (T): CA 60.832 60.832 62.727 -1.895 RESID 19 (T): CB 71.028 71.028 69.328 1.700 RESID 19 (T): H 9.109 9.109 8.568 0.541 RESID 20 (V): N 121.665 121.665 123.935 -2.270 RESID 20 (V): HA 4.501 4.501 4.622 -0.121 RESID 20 (V): C 173.602 173.602 174.234 -0.632 RESID 20 (V): CA 60.248 60.248 59.465 0.783 RESID 20 (V): CB 35.361 35.361 35.067 0.294 RESID 20 (V): H 8.558 8.558 9.051 -0.493 RESID 21 (T): N 116.545 116.545 118.913 -2.368 RESID 21 (T): HA 5.091 5.091 4.891 0.200 RESID 21 (T): C 174.320 174.320 173.410 0.910 RESID 21 (T): CA 60.221 60.221 61.398 -1.177 RESID 21 (T): CB 70.340 70.340 69.635 0.705 RESID 21 (T): H 8.095 8.095 8.181 -0.086 RESID 22 (I): N 120.515 120.515 118.968 1.547 RESID 22 (I): HA 4.565 4.565 4.676 -0.111 RESID 22 (I): C 172.820 172.820 173.462 -0.642 RESID 22 (I): CA 59.696 59.696 59.036 0.660 RESID 22 (I): CB 42.401 42.401 41.248 1.153 RESID 22 (I): H 8.785 8.785 8.164 0.622 RESID 23 (W): N 119.389 119.389 123.004 -3.615 RESID 23 (W): HA 5.556 5.556 5.402 0.154 RESID 23 (W): C 176.322 176.322 175.410 0.912 RESID 23 (W): CA 55.849 55.849 56.302 -0.453 RESID 23 (W): CB 31.442 31.442 31.911 -0.469 RESID 23 (W): H 8.222 8.222 8.738 -0.516 RESID 24 (L): N 122.032 122.032 122.905 -0.873 RESID 24 (L): HA 4.970 4.970 5.006 -0.036 RESID 24 (L): C 176.063 176.063 175.970 0.093 RESID 24 (L): CA 52.922 52.922 53.767 -0.845 RESID 24 (L): CB 46.630 46.630 44.974 1.657 RESID 24 (L): H 9.252 9.252 9.497 -0.245 RESID 25 (T): N 120.424 120.424 120.092 0.332 RESID 25 (T): HA 5.075 5.075 5.456 -0.381 RESID 25 (T): C 174.406 174.406 174.021 0.385 RESID 25 (T): CA 62.746 62.746 61.763 0.983 RESID 25 (T): CB 68.515 68.515 69.424 -0.909 RESID 25 (T): H 8.872 8.872 8.493 0.379 RESID 26 (V): N 118.229 118.229 121.155 -2.926 RESID 26 (V): HA 4.737 4.737 5.076 -0.339 RESID 26 (V): C 173.368 173.368 174.207 -0.839 RESID 26 (V): CA 58.056 58.056 58.762 -0.706 RESID 26 (V): CB 35.815 35.815 36.235 -0.420 RESID 26 (V): H 9.122 9.122 9.296 -0.174 RESID 27 (R): N 116.527 116.527 118.931 -2.404 RESID 27 (R): HA 5.149 5.149 4.863 0.286 RESID 27 (R): C 176.077 176.077 175.193 0.884 RESID 27 (R): CA 52.857 52.857 53.534 -0.677 RESID 27 (R): CB 32.823 32.823 28.644 4.179 RESID 27 (R): H 7.222 7.222 8.616 -1.394 RESID 28 (P): HA 4.151 4.151 4.296 -0.145 RESID 28 (P): C 175.257 175.257 177.423 -2.166 RESID 28 (P): CA 65.025 65.025 65.744 -0.719 RESID 28 (P): CB 32.056 32.056 31.411 0.645 RESID 29 (D): N 111.072 111.072 117.536 -6.464 RESID 29 (D): HA 4.553 4.553 4.480 0.073 RESID 29 (D): C 175.709 175.709 176.079 -0.370 RESID 29 (D): CA 53.505 53.505 55.232 -1.727 RESID 29 (D): CB 39.647 39.647 40.526 -0.879 RESID 29 (D): H 8.088 8.088 8.295 -0.207 RESID 30 (M): N 120.062 120.062 118.178 1.884 RESID 30 (M): HA 4.382 4.382 4.375 0.007 RESID 30 (M): C 175.622 175.622 175.072 0.550 RESID 30 (M): CA 56.377 56.377 55.834 0.543 RESID 30 (M): CB 34.624 34.624 33.652 0.972 RESID 30 (M): H 7.624 7.624 8.091 -0.467 RESID 31 (T): N 111.012 111.012 118.116 -7.104 RESID 31 (T): HA 4.786 4.786 5.045 -0.259 RESID 31 (T): C 176.588 176.588 176.030 0.558 RESID 31 (T): CA 59.943 59.943 61.935 -1.992 RESID 31 (T): CB 70.983 70.983 70.768 0.215 RESID 31 (T): H 8.215 8.215 8.103 0.112 RESID 32 (V): N 123.255 123.255 127.591 -4.336 RESID 32 (V): HA 3.225 3.225 3.321 -0.096 RESID 32 (V): C 177.968 177.968 176.880 1.088 RESID 32 (V): CA 65.999 65.999 66.346 -0.347 RESID 32 (V): CB 30.713 30.713 31.075 -0.362 RESID 32 (V): H 8.297 8.297 8.378 -0.081 RESID 33 (A): N 122.978 122.978 122.607 0.371 RESID 33 (A): HA 3.882 3.882 3.781 0.101 RESID 33 (A): C 180.224 180.224 179.836 0.388 RESID 33 (A): CA 56.008 56.008 55.699 0.309 RESID 33 (A): CB 18.111 18.111 17.726 0.385 RESID 33 (A): H 9.131 9.131 8.642 0.489 RESID 34 (S): N 115.295 115.295 115.974 -0.679 RESID 34 (S): HA 4.293 4.293 4.096 0.197 RESID 34 (S): C 177.116 177.116 176.471 0.645 RESID 34 (S): CA 62.234 62.234 61.691 0.543 RESID 34 (S): CB 63.411 63.411 62.885 0.526 RESID 34 (S): H 7.871 7.871 8.154 -0.283 RESID 35 (L): N 128.157 128.157 123.745 4.412 RESID 35 (L): HA 3.993 3.993 4.051 -0.058 RESID 35 (L): C 177.717 177.717 177.641 0.076 RESID 35 (L): CA 58.471 58.471 57.443 1.028 RESID 35 (L): CB 42.070 42.070 41.406 0.664 RESID 35 (L): H 8.162 8.162 8.293 -0.131 RESID 36 (K): N 117.875 117.875 119.842 -1.967 RESID 36 (K): HA 5.033 5.033 4.090 0.943 RESID 36 (K): C 181.061 181.061 178.960 2.101 RESID 36 (K): CA 58.738 58.738 59.583 -0.845 RESID 36 (K): CB 34.115 34.115 31.572 2.543 RESID 36 (K): H 8.632 8.632 8.399 0.234 RESID 37 (D): N 119.795 119.795 119.820 -0.025 RESID 37 (D): HA 4.648 4.648 4.556 0.092 RESID 37 (D): C 178.132 178.132 178.819 -0.687 RESID 37 (D): CA 57.836 57.836 57.734 0.102 RESID 37 (D): CB 40.913 40.913 40.867 0.046 RESID 37 (D): H 7.717 7.717 7.697 0.020 RESID 38 (M): N 121.795 121.795 118.817 2.978 RESID 38 (M): HA 4.155 4.155 4.130 0.025 RESID 38 (M): C 178.173 178.173 178.703 -0.530 RESID 38 (M): CA 59.353 59.353 59.388 -0.035 RESID 38 (M): CB 33.482 33.482 32.370 1.112 RESID 38 (M): H 8.140 8.140 7.935 0.205 RESID 39 (V): N 117.909 117.909 119.603 -1.694 RESID 39 (V): HA 4.004 4.004 3.909 0.095 RESID 39 (V): C 178.553 178.553 178.001 0.552 RESID 39 (V): CA 66.942 66.942 66.451 0.491 RESID 39 (V): CB 31.586 31.586 30.600 0.986 RESID 39 (V): H 8.572 8.572 7.997 0.575 RESID 40 (F): N 123.823 123.823 121.378 2.445 RESID 40 (F): HA 4.557 4.557 4.534 0.023 RESID 40 (F): C 178.491 178.491 177.598 0.893 RESID 40 (F): CA 60.294 60.294 61.660 -1.366 RESID 40 (F): CB 38.633 38.633 38.926 -0.293 RESID 40 (F): H 8.707 8.707 7.537 1.170 RESID 41 (L): N 121.596 121.596 119.631 1.965 RESID 41 (L): HA 3.604 3.604 3.602 0.002 RESID 41 (L): C 178.955 178.955 178.321 0.634 RESID 41 (L): CA 58.016 58.016 57.533 0.482 RESID 41 (L): CB 41.634 41.634 41.461 0.173 RESID 41 (L): H 8.159 8.159 8.306 -0.147 RESID 42 (D): N 116.260 116.260 119.023 -2.763 RESID 42 (D): HA 4.382 4.382 4.196 0.186 RESID 42 (D): C 177.471 177.471 177.256 0.215 RESID 42 (D): CA 56.430 56.430 56.337 0.093 RESID 42 (D): CB 41.607 41.607 41.181 0.426 RESID 42 (D): H 8.026 8.026 8.410 -0.384 RESID 43 (Y): N 114.787 114.787 115.216 -0.429 RESID 43 (Y): HA 4.225 4.225 4.574 -0.349 RESID 43 (Y): C 176.379 176.379 175.782 0.597 RESID 43 (Y): CA 58.827 58.827 57.693 1.134 RESID 43 (Y): CB 39.759 39.759 38.477 1.282 RESID 43 (Y): H 8.282 8.282 8.095 0.187 RESID 44 (G): N 107.866 107.866 108.606 -0.740 RESID 44 (G): C 174.338 174.338 174.893 -0.555 RESID 44 (G): CA 45.762 45.762 45.584 0.178 RESID 44 (G): H 7.826 7.826 7.880 -0.054 RESID 45 (F): N 119.343 119.343 121.239 -1.896 RESID 45 (F): HA 5.388 5.388 4.713 0.675 RESID 45 (F): C 172.635 172.635 174.669 -2.034 RESID 45 (F): CA 51.988 51.988 54.521 -2.533 RESID 45 (F): CB 37.800 37.800 38.196 -0.396 RESID 45 (F): H 6.212 6.212 7.625 -1.413 RESID 46 (P): HA 4.212 4.212 4.757 -0.545 RESID 47 (P): HA 4.176 4.176 4.335 -0.159 RESID 47 (P): C 178.700 178.700 177.669 1.031 RESID 47 (P): CA 66.726 66.726 65.361 1.365 RESID 47 (P): CB 32.743 32.743 31.590 1.153 RESID 48 (V): N 111.371 111.371 117.264 -5.893 RESID 48 (V): HA 4.082 4.082 3.884 0.198 RESID 48 (V): C 175.948 175.948 177.223 -1.275 RESID 48 (V): CA 63.796 63.796 64.442 -0.645 RESID 48 (V): CB 31.501 31.501 31.261 0.240 RESID 48 (V): H 7.862 7.862 8.055 -0.193 RESID 49 (L): N 117.787 117.787 117.982 -0.195 RESID 49 (L): HA 4.517 4.517 4.193 0.324 RESID 49 (L): C 175.490 175.490 176.942 -1.452 RESID 49 (L): CA 53.901 53.901 56.852 -2.951 RESID 49 (L): CB 40.992 40.992 42.346 -1.355 RESID 49 (L): H 7.648 7.648 7.428 0.220 RESID 50 (Q): N 117.064 117.064 117.721 -0.657 RESID 50 (Q): HA 4.170 4.170 4.587 -0.417 RESID 50 (Q): CA 56.010 56.010 55.264 0.746 RESID 50 (Q): CB 31.370 31.370 29.049 2.321 RESID 50 (Q): H 7.376 7.376 7.779 -0.403 RESID 52 (W): HA 4.353 4.353 4.987 -0.634 RESID 52 (W): C 174.868 174.868 176.658 -1.790 RESID 52 (W): CA 56.727 56.727 57.604 -0.877 RESID 52 (W): CB 28.934 28.934 30.504 -1.570 RESID 53 (V): N 126.326 126.326 126.065 0.261 RESID 53 (V): HA 3.677 3.677 4.608 -0.931 RESID 53 (V): C 173.943 173.943 174.405 -0.462 RESID 53 (V): CA 57.070 57.070 61.363 -4.293 RESID 53 (V): CB 34.037 34.037 33.810 0.226 RESID 53 (V): H 8.525 8.525 9.505 -0.980 RESID 54 (I): N 122.310 122.310 126.386 -4.076 RESID 54 (I): HA 4.654 4.654 4.471 0.183 RESID 54 (I): CA 60.762 60.762 60.999 -0.237 RESID 54 (I): CB 41.000 41.000 40.661 0.339 RESID 54 (I): H 8.006 8.006 8.531 -0.525 RESID 55 (G): C 175.471 175.471 175.381 0.090 RESID 55 (G): CA 48.013 48.013 46.736 1.277 RESID 56 (Q): N 111.690 111.690 118.494 -6.804 RESID 56 (Q): HA 3.927 3.927 4.260 -0.333 RESID 56 (Q): C 175.683 175.683 176.283 -0.600 RESID 56 (Q): CA 57.041 57.041 56.729 0.312 RESID 56 (Q): CB 28.691 28.691 28.878 -0.187 RESID 56 (Q): H 8.972 8.972 8.363 0.609 RESID 57 (R): N 120.629 120.629 119.169 1.460 RESID 57 (R): HA 4.506 4.506 4.354 0.152 RESID 57 (R): C 175.232 175.232 176.849 -1.617 RESID 57 (R): CA 55.676 55.676 56.600 -0.924 RESID 57 (R): CB 29.239 29.239 30.691 -1.452 RESID 57 (R): H 8.505 8.505 7.597 0.908 RESID 58 (L): N 114.814 114.814 123.643 -8.829 RESID 58 (L): HA 3.767 3.767 4.472 -0.705 RESID 58 (L): H 8.371 8.371 9.787 -1.416 RESID 59 (A): N 115.826 115.826 124.267 -8.441 RESID 59 (A): HA 4.302 4.302 4.240 0.062 RESID 59 (A): CA 52.526 52.526 52.907 -0.381 RESID 59 (A): CB 18.074 18.074 17.078 0.996 RESID 59 (A): H 7.955 7.955 8.675 -0.720 RESID 60 (R): N 115.166 115.166 120.766 -5.600 RESID 60 (R): HA 4.507 4.507 4.564 -0.057 RESID 60 (R): C 178.429 178.429 175.639 2.790 RESID 60 (R): CA 55.323 55.323 56.043 -0.720 RESID 60 (R): CB 29.089 29.089 32.422 -3.333 RESID 60 (R): H 7.917 7.917 8.287 -0.370 RESID 61 (D): N 119.389 119.389 127.210 -7.821 RESID 61 (D): HA 4.214 4.214 4.420 -0.206 RESID 61 (D): C 176.880 176.880 177.467 -0.587 RESID 61 (D): CA 57.979 57.979 56.784 1.195 RESID 61 (D): CB 41.514 41.514 40.822 0.692 RESID 61 (D): H 8.309 8.309 8.923 -0.614 RESID 62 (Q): N 113.090 113.090 116.571 -3.481 RESID 62 (Q): HA 4.465 4.465 4.059 0.406 RESID 62 (Q): C 176.397 176.397 176.236 0.161 RESID 62 (Q): CA 56.350 56.350 57.684 -1.334 RESID 62 (Q): CB 28.096 28.096 28.656 -0.560 RESID 62 (Q): H 8.611 8.611 8.725 -0.114 RESID 63 (E): N 119.851 119.851 119.903 -0.052 RESID 63 (E): HA 4.557 4.557 4.118 0.439 RESID 63 (E): C 176.236 176.236 176.111 0.125 RESID 63 (E): CA 55.369 55.369 56.516 -1.147 RESID 63 (E): CB 31.040 31.040 29.760 1.280 RESID 63 (E): H 7.885 7.885 7.582 0.303 RESID 64 (T): N 108.125 108.125 116.113 -7.988 RESID 64 (T): HA 4.988 4.988 4.569 0.419 RESID 64 (T): C 178.372 178.372 176.659 1.713 RESID 64 (T): CA 59.940 59.940 62.537 -2.597 RESID 64 (T): CB 71.802 71.802 69.441 2.361 RESID 64 (T): H 8.368 8.368 8.508 -0.140 RESID 65 (L): N 122.800 122.800 126.352 -3.552 RESID 65 (L): HA 3.943 3.943 3.953 -0.010 RESID 65 (L): C 180.730 180.730 178.957 1.773 RESID 65 (L): CA 58.964 58.964 58.177 0.787 RESID 65 (L): CB 39.337 39.337 41.344 -2.007 RESID 65 (L): H 8.679 8.679 9.359 -0.680 RESID 66 (H): N 121.587 121.587 119.444 2.143 RESID 66 (H): HA 4.392 4.392 4.595 -0.203 RESID 66 (H): C 179.970 179.970 178.216 1.754 RESID 66 (H): CA 60.281 60.281 59.485 0.796 RESID 66 (H): CB 30.891 30.891 29.618 1.273 RESID 66 (H): H 9.432 9.432 8.397 1.035 RESID 67 (S): N 117.711 117.711 115.831 1.880 RESID 67 (S): HA 4.226 4.226 4.283 -0.057 RESID 67 (S): C 175.051 175.051 175.970 -0.919 RESID 67 (S): CA 61.625 61.625 60.824 0.801 RESID 67 (S): CB 62.901 62.901 63.358 -0.457 RESID 67 (S): H 8.211 8.211 7.889 0.322 RESID 68 (H): N 119.139 119.139 120.095 -0.956 RESID 68 (H): HA 4.658 4.658 4.467 0.191 RESID 68 (H): C 174.308 174.308 175.729 -1.421 RESID 68 (H): CA 56.928 56.928 56.721 0.207 RESID 68 (H): CB 30.638 30.638 29.502 1.136 RESID 68 (H): H 7.607 7.607 8.249 -0.642 RESID 69 (G): N 106.147 106.147 106.882 -0.735 RESID 69 (G): C 173.849 173.849 174.153 -0.304 RESID 69 (G): CA 45.692 45.692 44.639 1.053 RESID 69 (G): H 7.894 7.894 7.970 -0.076 RESID 70 (V): N 121.814 121.814 120.051 1.763 RESID 70 (V): HA 3.980 3.980 3.854 0.126 RESID 70 (V): C 174.721 174.721 175.747 -1.026 RESID 70 (V): CA 63.533 63.533 63.110 0.423 RESID 70 (V): CB 30.386 30.386 31.920 -1.534 RESID 70 (V): H 7.384 7.384 7.018 0.366 RESID 71 (R): N 123.713 123.713 124.327 -0.614 RESID 71 (R): HA 4.575 4.575 4.472 0.103 RESID 71 (R): C 175.249 175.249 175.657 -0.408 RESID 71 (R): CA 56.102 56.102 55.866 0.236 RESID 71 (R): CB 35.020 35.020 31.861 3.159 RESID 71 (R): H 9.319 9.319 8.543 0.776 RESID 72 (Q): N 119.592 119.592 119.160 0.432 RESID 72 (Q): HA 4.832 4.832 4.530 0.302 RESID 72 (Q): C 173.470 173.470 174.585 -1.115 RESID 72 (Q): CA 54.329 54.329 53.996 0.333 RESID 72 (Q): CB 32.503 32.503 32.533 -0.030 RESID 72 (Q): H 8.935 8.935 8.009 0.926 RESID 73 (N): N 118.123 118.123 118.661 -0.538 RESID 73 (N): HA 4.862 4.862 4.381 0.481 RESID 73 (N): C 177.428 177.428 176.424 1.004 RESID 73 (N): CA 54.541 54.541 53.616 0.925 RESID 73 (N): CB 38.640 38.640 38.619 0.021 RESID 73 (N): H 8.744 8.744 8.491 0.253 RESID 74 (G): N 111.694 111.694 106.730 4.964 RESID 74 (G): C 174.666 174.666 173.162 1.504 RESID 74 (G): CA 45.472 45.472 44.179 1.293 RESID 74 (G): H 9.779 9.779 8.586 1.193 RESID 75 (D): N 122.267 122.267 121.064 1.203 RESID 75 (D): HA 4.884 4.884 4.613 0.271 RESID 75 (D): C 173.996 173.996 174.500 -0.504 RESID 75 (D): CA 56.140 56.140 54.213 1.927 RESID 75 (D): CB 41.715 41.715 42.518 -0.803 RESID 75 (D): H 7.923 7.923 7.245 0.677 RESID 76 (S): N 111.974 111.974 115.311 -3.337 RESID 76 (S): HA 5.922 5.922 5.715 0.207 RESID 76 (S): C 174.149 174.149 172.764 1.385 RESID 76 (S): CA 57.643 57.643 56.850 0.793 RESID 76 (S): CB 67.833 67.833 66.516 1.317 RESID 76 (S): H 8.229 8.229 8.562 -0.333 RESID 77 (A): N 121.293 121.293 125.024 -3.731 RESID 77 (A): HA 4.801 4.801 4.275 0.526 RESID 77 (A): C 173.571 173.571 174.511 -0.940 RESID 77 (A): CA 51.411 51.411 50.577 0.834 RESID 77 (A): CB 24.258 24.258 22.633 1.625 RESID 77 (A): H 8.672 8.672 9.027 -0.355 RESID 78 (Y): N 119.415 119.415 116.981 2.434 RESID 78 (Y): HA 4.735 4.735 5.208 -0.473 RESID 78 (Y): C 172.382 172.382 174.140 -1.758 RESID 78 (Y): CA 57.602 57.602 56.642 0.960 RESID 78 (Y): CB 41.018 41.018 41.792 -0.774 RESID 78 (Y): H 8.521 8.521 8.134 0.387 RESID 79 (L): N 125.101 125.101 123.387 1.714 RESID 79 (L): HA 4.030 4.030 5.186 -1.156 RESID 79 (L): C 173.140 173.140 174.101 -0.961 RESID 79 (L): CA 52.541 52.541 53.298 -0.757 RESID 79 (L): CB 42.280 42.280 45.831 -3.551 RESID 79 (L): H 8.218 8.218 9.361 -1.143 RESID 80 (Y): N 126.713 126.713 125.579 1.134 RESID 80 (Y): CA 56.561 56.561 56.344 0.217 RESID 80 (Y): CB 37.303 37.303 42.928 -5.625 RESID 80 (Y): H 9.016 9.016 9.497 -0.481 RESID 81 (L): HA 4.982 4.982 5.252 -0.270 RESID 81 (L): CA 52.500 52.500 53.925 -1.425 RESID 81 (L): CB 41.961 41.961 43.711 -1.750 RESID 82 (L): N 124.459 124.459 123.232 1.227 RESID 82 (L): HA 4.354 4.354 4.680 -0.326 RESID 82 (L): C 176.500 176.500 177.760 -1.260 RESID 82 (L): CA 53.904 53.904 54.217 -0.313 RESID 82 (L): CB 42.758 42.758 43.022 -0.264 RESID 82 (L): H 8.898 8.898 9.272 -0.374 RESID 83 (S): N 113.203 113.203 118.952 -5.749 RESID 83 (S): HA 4.351 4.351 4.245 0.106 RESID 83 (S): C 174.662 174.662 173.938 0.724 RESID 83 (S): CA 58.099 58.099 59.040 -0.941 RESID 83 (S): CB 64.197 64.197 61.302 2.895 RESID 83 (S): H 8.277 8.277 8.850 -0.573 RESID 84 (A): N 126.171 126.171 123.799 2.372 RESID 84 (A): HA 4.290 4.290 4.552 -0.262 RESID 84 (A): C 177.502 177.502 176.246 1.256 RESID 84 (A): CA 52.550 52.550 51.075 1.475 RESID 84 (A): CB 19.386 19.386 20.254 -0.868 RESID 84 (A): H 8.494 8.494 8.194 0.300 RESID 85 (R): N 119.720 119.720 118.973 0.747 RESID 85 (R): HA 4.269 4.269 4.438 -0.169 RESID 85 (R): C 175.930 175.930 175.021 0.909 RESID 85 (R): CA 56.146 56.146 54.025 2.121 RESID 85 (R): CB 30.844 30.844 33.121 -2.277 RESID 85 (R): H 8.338 8.338 8.266 0.072 RESID 86 (N): N 119.902 119.902 120.140 -0.238 RESID 86 (N): HA 4.784 4.784 4.563 0.221 RESID 86 (N): C 175.451 175.451 175.582 -0.131 RESID 86 (N): CA 53.418 53.418 53.524 -0.106 RESID 86 (N): CB 38.821 38.821 38.150 0.671 RESID 86 (N): H 8.514 8.514 8.515 -0.001 RESID 87 (T): N 114.204 114.204 112.062 2.142 RESID 87 (T): HA 4.306 4.306 4.098 0.208 RESID 87 (T): C 174.492 174.492 175.216 -0.724 RESID 87 (T): CA 62.025 62.025 63.354 -1.329 RESID 87 (T): CB 69.679 69.679 69.022 0.657 RESID 87 (T): H 8.131 8.131 8.200 -0.069 RESID 88 (S): N 117.855 117.855 116.422 1.433 RESID 88 (S): HA 4.498 4.498 4.417 0.081 RESID 88 (S): C 174.238 174.238 175.218 -0.980 RESID 88 (S): CA 58.503 58.503 58.061 0.442 RESID 88 (S): CB 63.837 63.837 64.035 -0.198 RESID 88 (S): H 8.310 8.310 7.834 0.476 RESID 89 (L): N 124.161 124.161 122.080 2.081 RESID 89 (L): HA 4.376 4.376 4.135 0.241 RESID 89 (L): C 176.159 176.159 177.404 -1.245 RESID 89 (L): CA 55.251 55.251 57.104 -1.853 RESID 89 (L): CB 42.462 42.462 41.391 1.071 RESID 89 (L): H 8.266 8.266 8.447 -0.181 N HA C CA CB H RESID 3 (T): ----- -0.136 0.184 0.416 0.220 ----- RESID 4 (Q): -3.428 -0.216 -0.012 1.175 -0.379 0.170 RESID 5 (D): 0.771 -0.060 0.492 0.248 0.202 -0.504 RESID 6 (I): 3.324 0.024 -0.363 0.203 0.643 0.192 RESID 7 (R): 0.775 0.166 -1.360 -1.226 -0.669 0.029 RESID 8 (L): 4.590 0.021 0.044 0.152 1.429 0.120 RESID 9 (W): 3.511 0.047 0.376 3.282 0.338 -0.313 RESID 10 (V): 2.542 0.198 -2.148 0.239 0.757 0.965 RESID 11 (S): 3.601 -0.749 ----- 3.129 -0.642 0.022 RESID 12 (V): -1.568 -0.341 0.297 -0.119 -2.482 -0.818 RESID 13 (E): 1.510 0.075 ----- 0.808 0.574 -0.030 RESID 14 (D): 3.046 0.219 0.618 -1.367 -1.283 1.579 RESID 15 (A): -6.605 -0.067 0.474 -0.437 -0.588 -0.106 RESID 16 (Q): 0.596 0.216 -1.131 -0.062 1.007 0.069 RESID 17 (M): -1.660 -0.353 ----- 0.966 -0.799 -0.206 RESID 18 (H): ----- -0.512 -1.231 2.065 ----- ----- RESID 19 (T): 6.873 0.566 0.411 -1.895 1.700 0.541 RESID 20 (V): -2.270 -0.121 -0.632 0.783 0.294 -0.493 RESID 21 (T): -2.368 0.200 0.910 -1.177 0.705 -0.086 RESID 22 (I): 1.547 -0.111 -0.642 0.660 1.153 0.622 RESID 23 (W): -3.615 0.154 0.912 -0.453 -0.469 -0.516 RESID 24 (L): -0.873 -0.036 0.093 -0.845 1.657 -0.245 RESID 25 (T): 0.332 -0.381 0.385 0.983 -0.909 0.379 RESID 26 (V): -2.926 -0.339 -0.839 -0.706 -0.420 -0.174 RESID 27 (R): -2.404 0.286 0.884 -0.677 4.179 -1.394 RESID 28 (P): ----- -0.145 -2.166 -0.719 0.645 ----- RESID 29 (D): -6.464 0.073 -0.370 -1.727 -0.879 -0.207 RESID 30 (M): 1.884 0.007 0.550 0.543 0.972 -0.467 RESID 31 (T): -7.104 -0.259 0.558 -1.992 0.215 0.112 RESID 32 (V): -4.336 -0.096 1.088 -0.347 -0.362 -0.081 RESID 33 (A): 0.371 0.101 0.388 0.309 0.385 0.489 RESID 34 (S): -0.679 0.197 0.645 0.543 0.526 -0.283 RESID 35 (L): 4.412 -0.058 0.076 1.028 0.664 -0.131 RESID 36 (K): -1.967 0.943 2.101 -0.845 2.543 0.234 RESID 37 (D): -0.025 0.092 -0.687 0.102 0.046 0.020 RESID 38 (M): 2.978 0.025 -0.530 -0.035 1.112 0.205 RESID 39 (V): -1.694 0.095 0.552 0.491 0.986 0.575 RESID 40 (F): 2.445 0.023 0.893 -1.366 -0.293 1.170 RESID 41 (L): 1.965 0.002 0.634 0.482 0.173 -0.147 RESID 42 (D): -2.763 0.186 0.215 0.093 0.426 -0.384 RESID 43 (Y): -0.429 -0.349 0.597 1.134 1.282 0.187 RESID 44 (G): -0.740 ----- -0.555 0.178 ----- -0.054 RESID 45 (F): -1.896 0.675 -2.034 -2.533 -0.396 -1.413 RESID 46 (P): ----- -0.545 ----- ----- ----- ----- RESID 47 (P): ----- -0.159 1.031 1.365 1.153 ----- RESID 48 (V): -5.893 0.198 -1.275 -0.645 0.240 -0.193 RESID 49 (L): -0.195 0.324 -1.452 -2.951 -1.355 0.220 RESID 50 (Q): -0.657 -0.417 ----- 0.746 2.321 -0.403 RESID 52 (W): ----- -0.634 -1.790 -0.877 -1.570 ----- RESID 53 (V): 0.261 -0.931 -0.462 -4.293 0.226 -0.980 RESID 54 (I): -4.076 0.183 ----- -0.237 0.339 -0.525 RESID 55 (G): ----- ----- 0.090 1.277 ----- ----- RESID 56 (Q): -6.804 -0.333 -0.600 0.312 -0.187 0.609 RESID 57 (R): 1.460 0.152 -1.617 -0.924 -1.452 0.908 RESID 58 (L): -8.829 -0.705 ----- ----- ----- -1.416 RESID 59 (A): -8.441 0.062 ----- -0.381 0.996 -0.720 RESID 60 (R): -5.600 -0.057 2.790 -0.720 -3.333 -0.370 RESID 61 (D): -7.821 -0.206 -0.587 1.195 0.692 -0.614 RESID 62 (Q): -3.481 0.406 0.161 -1.334 -0.560 -0.114 RESID 63 (E): -0.052 0.439 0.125 -1.147 1.280 0.303 RESID 64 (T): -7.988 0.419 1.713 -2.597 2.361 -0.140 RESID 65 (L): -3.552 -0.010 1.773 0.787 -2.007 -0.680 RESID 66 (H): 2.143 -0.203 1.754 0.796 1.273 1.035 RESID 67 (S): 1.880 -0.057 -0.919 0.801 -0.457 0.322 RESID 68 (H): -0.956 0.191 -1.421 0.207 1.136 -0.642 RESID 69 (G): -0.735 ----- -0.304 1.053 ----- -0.076 RESID 70 (V): 1.763 0.126 -1.026 0.423 -1.534 0.366 RESID 71 (R): -0.614 0.103 -0.408 0.236 3.159 0.776 RESID 72 (Q): 0.432 0.302 -1.115 0.333 -0.030 0.926 RESID 73 (N): -0.538 0.481 1.004 0.925 0.021 0.253 RESID 74 (G): 4.964 ----- 1.504 1.293 ----- 1.193 RESID 75 (D): 1.203 0.271 -0.504 1.927 -0.803 0.677 RESID 76 (S): -3.337 0.207 1.385 0.793 1.317 -0.333 RESID 77 (A): -3.731 0.526 -0.940 0.834 1.625 -0.355 RESID 78 (Y): 2.434 -0.473 -1.758 0.960 -0.774 0.387 RESID 79 (L): 1.714 -1.156 -0.961 -0.757 -3.551 -1.143 RESID 80 (Y): 1.134 ----- ----- 0.217 -5.625 -0.481 RESID 81 (L): ----- -0.270 ----- -1.425 -1.750 ----- RESID 82 (L): 1.227 -0.326 -1.260 -0.313 -0.264 -0.374 RESID 83 (S): -5.749 0.106 0.724 -0.941 2.895 -0.573 RESID 84 (A): 2.372 -0.262 1.256 1.475 -0.868 0.300 RESID 85 (R): 0.747 -0.169 0.909 2.121 -2.277 0.072 RESID 86 (N): -0.238 0.221 -0.131 -0.106 0.671 -0.001 RESID 87 (T): 2.142 0.208 -0.724 -1.329 0.657 -0.069 RESID 88 (S): 1.433 0.081 -0.980 0.442 -0.198 0.476 RESID 89 (L): 2.081 0.241 -1.245 -1.853 1.071 -0.181 DATA CS_STAT_INFO N RMS: 3.500 ppm Count: 78 Average Difference: 0.752 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 90 Average Difference: -0.030 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 76 Average Difference: 0.073 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 85 Average Difference: 0.030 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 80 Average Difference: -0.123 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 78 Average Difference: 0.025 +/- 0.589 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.281 0.173 RESID 2 (P): CA 62.487 62.487 64.305 -1.817 RESID 2 (P): CB 32.601 32.601 32.046 0.555 RESID 3 (T): HA 4.371 4.371 4.454 -0.083 RESID 3 (T): C 173.814 173.814 173.279 0.535 RESID 3 (T): CA 62.259 62.259 60.264 1.995 RESID 3 (T): CB 69.831 69.831 71.311 -1.480 RESID 4 (Q): N 122.555 122.555 121.043 1.512 RESID 4 (Q): HA 4.387 4.387 4.435 -0.048 RESID 4 (Q): C 174.673 174.673 176.185 -1.512 RESID 4 (Q): CA 55.794 55.794 55.278 0.516 RESID 4 (Q): CB 30.059 30.059 29.144 0.915 RESID 4 (Q): H 8.496 8.496 8.389 0.107 RESID 5 (D): N 120.261 120.261 122.098 -1.837 RESID 5 (D): HA 4.838 4.838 4.702 0.136 RESID 5 (D): C 176.245 176.245 176.308 -0.063 RESID 5 (D): CA 54.537 54.537 54.081 0.456 RESID 5 (D): CB 41.754 41.754 41.791 -0.036 RESID 5 (D): H 7.927 7.927 8.432 -0.505 RESID 6 (I): N 118.229 118.229 114.274 3.955 RESID 6 (I): HA 4.675 4.675 4.715 -0.040 RESID 6 (I): C 174.352 174.352 174.512 -0.160 RESID 6 (I): CA 59.262 59.262 59.338 -0.076 RESID 6 (I): CB 42.503 42.503 41.704 0.799 RESID 6 (I): H 9.113 9.113 9.006 0.107 RESID 7 (R): N 123.019 123.019 121.488 1.531 RESID 7 (R): HA 5.082 5.082 5.143 -0.061 RESID 7 (R): C 173.889 173.889 174.890 -1.001 RESID 7 (R): CA 54.860 54.860 55.184 -0.324 RESID 7 (R): CB 30.423 30.423 31.658 -1.235 RESID 7 (R): H 8.704 8.704 8.590 0.114 RESID 8 (L): N 130.483 130.483 125.440 5.043 RESID 8 (L): HA 4.742 4.742 4.974 -0.232 RESID 8 (L): C 174.510 174.510 174.749 -0.239 RESID 8 (L): CA 53.539 53.539 53.156 0.383 RESID 8 (L): CB 47.099 47.099 45.811 1.288 RESID 8 (L): H 9.566 9.566 9.362 0.204 RESID 9 (W): N 130.399 130.399 127.168 3.231 RESID 9 (W): HA 5.181 5.181 5.126 0.055 RESID 9 (W): C 175.670 175.670 175.107 0.563 RESID 9 (W): CA 57.128 57.128 54.030 3.098 RESID 9 (W): CB 30.960 30.960 30.373 0.587 RESID 9 (W): H 8.821 8.821 8.916 -0.095 RESID 10 (V): N 125.037 125.037 123.017 2.020 RESID 10 (V): HA 4.604 4.604 4.735 -0.131 RESID 10 (V): C 173.167 173.167 175.130 -1.963 RESID 10 (V): CA 60.422 60.422 60.544 -0.122 RESID 10 (V): CB 34.287 34.287 34.070 0.217 RESID 10 (V): H 9.731 9.731 9.217 0.514 RESID 11 (S): N 126.607 126.607 122.373 4.234 RESID 11 (S): HA 3.758 3.758 4.465 -0.707 RESID 11 (S): CA 62.299 62.299 58.343 3.956 RESID 11 (S): CB 62.682 62.682 63.306 -0.624 RESID 11 (S): H 9.211 9.211 8.883 0.328 RESID 12 (V): N 125.021 125.021 124.813 0.208 RESID 12 (V): HA 4.517 4.517 4.717 -0.200 RESID 12 (V): C 174.817 174.817 174.829 -0.012 RESID 12 (V): CA 60.614 60.614 60.686 -0.072 RESID 12 (V): CB 32.316 32.316 34.282 -1.966 RESID 12 (V): H 8.465 8.465 9.093 -0.628 RESID 13 (E): N 129.436 129.436 127.376 2.060 RESID 13 (E): HA 4.972 4.972 4.849 0.123 RESID 13 (E): CA 54.600 54.600 54.946 -0.346 RESID 13 (E): CB 32.428 32.428 32.461 -0.033 RESID 13 (E): H 8.650 8.650 8.370 0.280 RESID 14 (D): N 129.228 129.228 125.134 4.094 RESID 14 (D): HA 4.648 4.648 4.494 0.154 RESID 14 (D): C 177.187 177.187 176.701 0.486 RESID 14 (D): CA 52.532 52.532 53.222 -0.690 RESID 14 (D): CB 41.526 41.526 43.167 -1.641 RESID 14 (D): H 10.531 10.531 8.989 1.542 RESID 15 (A): N 118.952 118.952 129.016 -10.064 RESID 15 (A): HA 4.228 4.228 3.971 0.257 RESID 15 (A): C 178.364 178.364 178.322 0.042 RESID 15 (A): CA 54.174 54.174 54.331 -0.158 RESID 15 (A): CB 18.177 18.177 18.705 -0.528 RESID 15 (A): H 8.382 8.382 8.519 -0.137 RESID 16 (Q): N 116.834 116.834 116.556 0.278 RESID 16 (Q): HA 4.334 4.334 4.209 0.125 RESID 16 (Q): C 174.890 174.890 175.962 -1.072 RESID 16 (Q): CA 55.586 55.586 55.312 0.274 RESID 16 (Q): CB 28.352 28.352 29.002 -0.650 RESID 16 (Q): H 8.142 8.142 7.917 0.225 RESID 17 (M): N 112.753 112.753 115.096 -2.343 RESID 17 (M): HA 3.909 3.909 4.065 -0.156 RESID 17 (M): CA 57.314 57.314 55.797 1.517 RESID 17 (M): CB 29.175 29.175 28.965 0.210 RESID 17 (M): H 8.247 8.247 7.909 0.338 RESID 18 (H): HA 4.390 4.390 4.861 -0.471 RESID 18 (H): C 173.239 173.239 173.919 -0.680 RESID 18 (H): CA 56.570 56.570 54.861 1.709 RESID 19 (T): N 129.632 129.632 124.065 5.567 RESID 19 (T): HA 5.545 5.545 5.037 0.508 RESID 19 (T): C 174.341 174.341 173.782 0.559 RESID 19 (T): CA 60.832 60.832 62.234 -1.402 RESID 19 (T): CB 71.028 71.028 69.685 1.343 RESID 19 (T): H 9.109 9.109 8.398 0.711 RESID 20 (V): N 121.665 121.665 127.599 -5.934 RESID 20 (V): HA 4.501 4.501 4.460 0.041 RESID 20 (V): C 173.602 173.602 174.200 -0.598 RESID 20 (V): CA 60.248 60.248 60.403 -0.155 RESID 20 (V): CB 35.361 35.361 35.696 -0.335 RESID 20 (V): H 8.558 8.558 9.141 -0.583 RESID 21 (T): N 116.545 116.545 119.675 -3.130 RESID 21 (T): HA 5.091 5.091 4.746 0.345 RESID 21 (T): C 174.320 174.320 172.953 1.367 RESID 21 (T): CA 60.221 60.221 61.380 -1.159 RESID 21 (T): CB 70.340 70.340 69.462 0.878 RESID 21 (T): H 8.095 8.095 8.125 -0.030 RESID 22 (I): N 120.515 120.515 119.675 0.840 RESID 22 (I): HA 4.565 4.565 4.053 0.512 RESID 22 (I): C 172.820 172.820 173.111 -0.291 RESID 22 (I): CA 59.696 59.696 58.956 0.740 RESID 22 (I): CB 42.401 42.401 41.463 0.938 RESID 22 (I): H 8.785 8.785 8.540 0.245 RESID 23 (W): N 119.389 119.389 122.104 -2.715 RESID 23 (W): HA 5.556 5.556 5.716 -0.160 RESID 23 (W): C 176.322 176.322 175.616 0.706 RESID 23 (W): CA 55.849 55.849 55.713 0.136 RESID 23 (W): CB 31.442 31.442 32.428 -0.986 RESID 23 (W): H 8.222 8.222 8.802 -0.580 RESID 24 (L): N 122.032 122.032 124.105 -2.073 RESID 24 (L): HA 4.970 4.970 4.991 -0.021 RESID 24 (L): C 176.063 176.063 176.503 -0.440 RESID 24 (L): CA 52.922 52.922 53.216 -0.294 RESID 24 (L): CB 46.630 46.630 43.568 3.062 RESID 24 (L): H 9.252 9.252 9.615 -0.363 RESID 25 (T): N 120.424 120.424 122.183 -1.759 RESID 25 (T): HA 5.075 5.075 5.214 -0.139 RESID 25 (T): C 174.406 174.406 174.252 0.154 RESID 25 (T): CA 62.746 62.746 62.193 0.553 RESID 25 (T): CB 68.515 68.515 68.781 -0.266 RESID 25 (T): H 8.872 8.872 8.680 0.192 RESID 26 (V): N 118.229 118.229 122.059 -3.830 RESID 26 (V): HA 4.737 4.737 4.705 0.032 RESID 26 (V): C 173.368 173.368 173.418 -0.050 RESID 26 (V): CA 58.056 58.056 59.097 -1.041 RESID 26 (V): CB 35.815 35.815 35.528 0.287 RESID 26 (V): H 9.122 9.122 9.249 -0.127 RESID 27 (R): N 116.527 116.527 116.295 0.232 RESID 27 (R): HA 5.149 5.149 4.926 0.223 RESID 27 (R): C 176.077 176.077 174.644 1.433 RESID 27 (R): CA 52.857 52.857 52.933 -0.076 RESID 27 (R): CB 32.823 32.823 29.813 3.010 RESID 27 (R): H 7.222 7.222 8.005 -0.783 RESID 28 (P): HA 4.151 4.151 4.313 -0.162 RESID 28 (P): C 175.257 175.257 177.201 -1.944 RESID 28 (P): CA 65.025 65.025 65.509 -0.484 RESID 28 (P): CB 32.056 32.056 31.929 0.127 RESID 29 (D): N 111.072 111.072 112.974 -1.902 RESID 29 (D): HA 4.553 4.553 4.522 0.031 RESID 29 (D): C 175.709 175.709 175.906 -0.197 RESID 29 (D): CA 53.505 53.505 53.931 -0.426 RESID 29 (D): CB 39.647 39.647 39.747 -0.100 RESID 29 (D): H 8.088 8.088 8.603 -0.515 RESID 30 (M): N 120.062 120.062 119.995 0.067 RESID 30 (M): HA 4.382 4.382 4.427 -0.045 RESID 30 (M): C 175.622 175.622 175.230 0.392 RESID 30 (M): CA 56.377 56.377 56.482 -0.105 RESID 30 (M): CB 34.624 34.624 34.123 0.501 RESID 30 (M): H 7.624 7.624 7.920 -0.296 RESID 31 (T): N 111.012 111.012 117.965 -6.953 RESID 31 (T): HA 4.786 4.786 4.670 0.116 RESID 31 (T): C 176.588 176.588 176.078 0.510 RESID 31 (T): CA 59.943 59.943 61.919 -1.976 RESID 31 (T): CB 70.983 70.983 70.363 0.620 RESID 31 (T): H 8.215 8.215 8.228 -0.013 RESID 32 (V): N 123.255 123.255 126.950 -3.695 RESID 32 (V): HA 3.225 3.225 3.336 -0.111 RESID 32 (V): C 177.968 177.968 177.114 0.854 RESID 32 (V): CA 65.999 65.999 67.163 -1.164 RESID 32 (V): CB 30.713 30.713 30.990 -0.277 RESID 32 (V): H 8.297 8.297 9.343 -1.046 RESID 33 (A): N 122.978 122.978 122.423 0.555 RESID 33 (A): HA 3.882 3.882 3.833 0.049 RESID 33 (A): C 180.224 180.224 179.848 0.376 RESID 33 (A): CA 56.008 56.008 55.818 0.190 RESID 33 (A): CB 18.111 18.111 17.888 0.223 RESID 33 (A): H 9.131 9.131 8.571 0.560 RESID 34 (S): N 115.295 115.295 115.078 0.217 RESID 34 (S): HA 4.293 4.293 4.143 0.150 RESID 34 (S): C 177.116 177.116 176.639 0.477 RESID 34 (S): CA 62.234 62.234 61.755 0.479 RESID 34 (S): CB 63.411 63.411 62.792 0.619 RESID 34 (S): H 7.871 7.871 7.989 -0.118 RESID 35 (L): N 128.157 128.157 124.096 4.061 RESID 35 (L): HA 3.993 3.993 4.076 -0.083 RESID 35 (L): C 177.717 177.717 177.920 -0.203 RESID 35 (L): CA 58.471 58.471 57.747 0.724 RESID 35 (L): CB 42.070 42.070 41.397 0.673 RESID 35 (L): H 8.162 8.162 8.353 -0.191 RESID 36 (K): N 117.875 117.875 119.308 -1.433 RESID 36 (K): HA 5.033 5.033 4.414 0.619 RESID 36 (K): C 181.061 181.061 179.363 1.698 RESID 36 (K): CA 58.738 58.738 59.834 -1.096 RESID 36 (K): CB 34.115 34.115 32.029 2.086 RESID 36 (K): H 8.632 8.632 8.476 0.156 RESID 37 (D): N 119.795 119.795 121.182 -1.387 RESID 37 (D): HA 4.648 4.648 4.517 0.131 RESID 37 (D): C 178.132 178.132 178.728 -0.596 RESID 37 (D): CA 57.836 57.836 57.707 0.129 RESID 37 (D): CB 40.913 40.913 40.872 0.041 RESID 37 (D): H 7.717 7.717 8.354 -0.637 RESID 38 (M): N 121.795 121.795 118.007 3.788 RESID 38 (M): HA 4.155 4.155 4.113 0.042 RESID 38 (M): C 178.173 178.173 178.735 -0.562 RESID 38 (M): CA 59.353 59.353 59.550 -0.197 RESID 38 (M): CB 33.482 33.482 32.441 1.041 RESID 38 (M): H 8.140 8.140 8.520 -0.380 RESID 39 (V): N 117.909 117.909 120.935 -3.026 RESID 39 (V): HA 4.004 4.004 3.851 0.153 RESID 39 (V): C 178.553 178.553 177.884 0.669 RESID 39 (V): CA 66.942 66.942 67.875 -0.933 RESID 39 (V): CB 31.586 31.586 31.399 0.187 RESID 39 (V): H 8.572 8.572 8.109 0.463 RESID 40 (F): N 123.823 123.823 121.605 2.218 RESID 40 (F): HA 4.557 4.557 4.524 0.033 RESID 40 (F): C 178.491 178.491 177.688 0.803 RESID 40 (F): CA 60.294 60.294 61.586 -1.292 RESID 40 (F): CB 38.633 38.633 39.097 -0.464 RESID 40 (F): H 8.707 8.707 8.812 -0.105 RESID 41 (L): N 121.596 121.596 119.629 1.967 RESID 41 (L): HA 3.604 3.604 3.592 0.012 RESID 41 (L): C 178.955 178.955 178.425 0.530 RESID 41 (L): CA 58.016 58.016 57.601 0.415 RESID 41 (L): CB 41.634 41.634 41.237 0.397 RESID 41 (L): H 8.159 8.159 8.741 -0.582 RESID 42 (D): N 116.260 116.260 118.984 -2.724 RESID 42 (D): HA 4.382 4.382 4.191 0.191 RESID 42 (D): C 177.471 177.471 177.299 0.172 RESID 42 (D): CA 56.430 56.430 56.356 0.074 RESID 42 (D): CB 41.607 41.607 41.076 0.531 RESID 42 (D): H 8.026 8.026 8.306 -0.280 RESID 43 (Y): N 114.787 114.787 115.028 -0.241 RESID 43 (Y): HA 4.225 4.225 4.477 -0.252 RESID 43 (Y): C 176.379 176.379 175.778 0.601 RESID 43 (Y): CA 58.827 58.827 57.693 1.134 RESID 43 (Y): CB 39.759 39.759 38.374 1.385 RESID 43 (Y): H 8.282 8.282 8.094 0.188 RESID 44 (G): N 107.866 107.866 108.307 -0.441 RESID 44 (G): C 174.338 174.338 174.838 -0.500 RESID 44 (G): CA 45.762 45.762 45.550 0.212 RESID 44 (G): H 7.826 7.826 7.914 -0.088 RESID 45 (F): N 119.343 119.343 120.798 -1.455 RESID 45 (F): HA 5.388 5.388 4.809 0.579 RESID 45 (F): C 172.635 172.635 174.940 -2.305 RESID 45 (F): CA 51.988 51.988 54.060 -2.072 RESID 45 (F): CB 37.800 37.800 37.630 0.170 RESID 45 (F): H 6.212 6.212 7.563 -1.351 RESID 46 (P): HA 4.212 4.212 4.715 -0.503 RESID 47 (P): HA 4.176 4.176 4.343 -0.167 RESID 47 (P): C 178.700 178.700 178.413 0.287 RESID 47 (P): CA 66.726 66.726 65.701 1.024 RESID 47 (P): CB 32.743 32.743 31.644 1.099 RESID 48 (V): N 111.371 111.371 117.093 -5.722 RESID 48 (V): HA 4.082 4.082 3.931 0.151 RESID 48 (V): C 175.948 175.948 176.901 -0.953 RESID 48 (V): CA 63.796 63.796 64.785 -0.989 RESID 48 (V): CB 31.501 31.501 31.675 -0.174 RESID 48 (V): H 7.862 7.862 7.882 -0.020 RESID 49 (L): N 117.787 117.787 120.179 -2.392 RESID 49 (L): HA 4.517 4.517 4.097 0.420 RESID 49 (L): C 175.490 175.490 177.278 -1.788 RESID 49 (L): CA 53.901 53.901 56.957 -3.056 RESID 49 (L): CB 40.992 40.992 42.293 -1.301 RESID 49 (L): H 7.648 7.648 7.486 0.163 RESID 50 (Q): N 117.064 117.064 118.058 -0.994 RESID 50 (Q): HA 4.170 4.170 4.174 -0.004 RESID 50 (Q): CA 56.010 56.010 56.445 -0.435 RESID 50 (Q): CB 31.370 31.370 27.776 3.594 RESID 50 (Q): H 7.376 7.376 8.245 -0.869 RESID 52 (W): HA 4.353 4.353 5.053 -0.700 RESID 52 (W): C 174.868 174.868 176.595 -1.727 RESID 52 (W): CA 56.727 56.727 57.244 -0.517 RESID 52 (W): CB 28.934 28.934 30.413 -1.479 RESID 53 (V): N 126.326 126.326 126.103 0.223 RESID 53 (V): HA 3.677 3.677 4.467 -0.790 RESID 53 (V): C 173.943 173.943 174.681 -0.738 RESID 53 (V): CA 57.070 57.070 61.709 -4.638 RESID 53 (V): CB 34.037 34.037 31.877 2.160 RESID 53 (V): H 8.525 8.525 9.454 -0.929 RESID 54 (I): N 122.310 122.310 125.173 -2.863 RESID 54 (I): HA 4.654 4.654 4.507 0.147 RESID 54 (I): CA 60.762 60.762 60.377 0.385 RESID 54 (I): CB 41.000 41.000 41.180 -0.180 RESID 54 (I): H 8.006 8.006 8.473 -0.467 RESID 55 (G): C 175.471 175.471 175.250 0.221 RESID 55 (G): CA 48.013 48.013 46.703 1.310 RESID 56 (Q): N 111.690 111.690 118.250 -6.560 RESID 56 (Q): HA 3.927 3.927 4.303 -0.376 RESID 56 (Q): C 175.683 175.683 176.375 -0.692 RESID 56 (Q): CA 57.041 57.041 56.334 0.707 RESID 56 (Q): CB 28.691 28.691 28.826 -0.135 RESID 56 (Q): H 8.972 8.972 8.359 0.613 RESID 57 (R): N 120.629 120.629 119.106 1.523 RESID 57 (R): HA 4.506 4.506 4.353 0.153 RESID 57 (R): C 175.232 175.232 175.731 -0.499 RESID 57 (R): CA 55.676 55.676 56.427 -0.751 RESID 57 (R): CB 29.239 29.239 30.768 -1.530 RESID 57 (R): H 8.505 8.505 7.476 1.029 RESID 58 (L): N 114.814 114.814 121.702 -6.888 RESID 58 (L): HA 3.767 3.767 4.585 -0.818 RESID 58 (L): H 8.371 8.371 8.072 0.299 RESID 59 (A): N 115.826 115.826 123.884 -8.058 RESID 59 (A): HA 4.302 4.302 4.243 0.059 RESID 59 (A): CA 52.526 52.526 53.214 -0.688 RESID 59 (A): CB 18.074 18.074 17.189 0.885 RESID 59 (A): H 7.955 7.955 8.613 -0.658 RESID 60 (R): N 115.166 115.166 120.366 -5.200 RESID 60 (R): HA 4.507 4.507 4.584 -0.077 RESID 60 (R): C 178.429 178.429 175.697 2.732 RESID 60 (R): CA 55.323 55.323 55.657 -0.334 RESID 60 (R): CB 29.089 29.089 32.157 -3.068 RESID 60 (R): H 7.917 7.917 8.350 -0.433 RESID 61 (D): N 119.389 119.389 126.733 -7.344 RESID 61 (D): HA 4.214 4.214 4.378 -0.164 RESID 61 (D): C 176.880 176.880 177.448 -0.568 RESID 61 (D): CA 57.979 57.979 57.142 0.837 RESID 61 (D): CB 41.514 41.514 40.795 0.718 RESID 61 (D): H 8.309 8.309 8.981 -0.672 RESID 62 (Q): N 113.090 113.090 116.272 -3.182 RESID 62 (Q): HA 4.465 4.465 4.059 0.406 RESID 62 (Q): C 176.397 176.397 176.240 0.157 RESID 62 (Q): CA 56.350 56.350 57.076 -0.726 RESID 62 (Q): CB 28.096 28.096 28.558 -0.462 RESID 62 (Q): H 8.611 8.611 8.351 0.260 RESID 63 (E): N 119.851 119.851 119.868 -0.017 RESID 63 (E): HA 4.557 4.557 4.073 0.484 RESID 63 (E): C 176.236 176.236 176.436 -0.200 RESID 63 (E): CA 55.369 55.369 57.128 -1.759 RESID 63 (E): CB 31.040 31.040 30.216 0.824 RESID 63 (E): H 7.885 7.885 7.312 0.573 RESID 64 (T): N 108.125 108.125 117.791 -9.666 RESID 64 (T): HA 4.988 4.988 4.687 0.301 RESID 64 (T): C 178.372 178.372 176.710 1.662 RESID 64 (T): CA 59.940 59.940 62.372 -2.432 RESID 64 (T): CB 71.802 71.802 69.514 2.288 RESID 64 (T): H 8.368 8.368 8.285 0.083 RESID 65 (L): N 122.800 122.800 124.356 -1.556 RESID 65 (L): HA 3.943 3.943 3.932 0.011 RESID 65 (L): C 180.730 180.730 178.716 2.014 RESID 65 (L): CA 58.964 58.964 58.570 0.394 RESID 65 (L): CB 39.337 39.337 41.169 -1.832 RESID 65 (L): H 8.679 8.679 9.438 -0.759 RESID 66 (H): N 121.587 121.587 119.028 2.559 RESID 66 (H): HA 4.392 4.392 4.427 -0.035 RESID 66 (H): C 179.970 179.970 177.903 2.067 RESID 66 (H): CA 60.281 60.281 59.819 0.462 RESID 66 (H): CB 30.891 30.891 29.546 1.345 RESID 66 (H): H 9.432 9.432 8.969 0.463 RESID 67 (S): N 117.711 117.711 115.916 1.795 RESID 67 (S): HA 4.226 4.226 4.269 -0.043 RESID 67 (S): C 175.051 175.051 175.736 -0.685 RESID 67 (S): CA 61.625 61.625 61.191 0.434 RESID 67 (S): CB 62.901 62.901 63.004 -0.103 RESID 67 (S): H 8.211 8.211 8.020 0.191 RESID 68 (H): N 119.139 119.139 120.254 -1.115 RESID 68 (H): HA 4.658 4.658 4.449 0.209 RESID 68 (H): C 174.308 174.308 176.280 -1.972 RESID 68 (H): CA 56.928 56.928 56.881 0.047 RESID 68 (H): CB 30.638 30.638 30.008 0.630 RESID 68 (H): H 7.607 7.607 8.210 -0.603 RESID 69 (G): N 106.147 106.147 106.632 -0.485 RESID 69 (G): C 173.849 173.849 173.597 0.252 RESID 69 (G): CA 45.692 45.692 44.704 0.988 RESID 69 (G): H 7.894 7.894 8.110 -0.216 RESID 70 (V): N 121.814 121.814 119.675 2.139 RESID 70 (V): HA 3.980 3.980 3.980 0.000 RESID 70 (V): C 174.721 174.721 176.105 -1.384 RESID 70 (V): CA 63.533 63.533 61.073 2.460 RESID 70 (V): CB 30.386 30.386 31.394 -1.008 RESID 70 (V): H 7.384 7.384 7.008 0.376 RESID 71 (R): N 123.713 123.713 126.943 -3.230 RESID 71 (R): HA 4.575 4.575 4.099 0.476 RESID 71 (R): C 175.249 175.249 176.140 -0.891 RESID 71 (R): CA 56.102 56.102 57.998 -1.895 RESID 71 (R): CB 35.020 35.020 30.697 4.323 RESID 71 (R): H 9.319 9.319 7.944 1.375 RESID 72 (Q): N 119.592 119.592 114.491 5.101 RESID 72 (Q): HA 4.832 4.832 4.438 0.394 RESID 72 (Q): C 173.470 173.470 173.819 -0.349 RESID 72 (Q): CA 54.329 54.329 53.295 1.034 RESID 72 (Q): CB 32.503 32.503 31.235 1.268 RESID 72 (Q): H 8.935 8.935 7.756 1.179 RESID 73 (N): N 118.123 118.123 118.159 -0.036 RESID 73 (N): HA 4.862 4.862 4.493 0.369 RESID 73 (N): C 177.428 177.428 176.142 1.286 RESID 73 (N): CA 54.541 54.541 53.545 0.996 RESID 73 (N): CB 38.640 38.640 38.487 0.152 RESID 73 (N): H 8.744 8.744 8.195 0.549 RESID 74 (G): N 111.694 111.694 106.321 5.373 RESID 74 (G): C 174.666 174.666 173.353 1.313 RESID 74 (G): CA 45.472 45.472 44.591 0.881 RESID 74 (G): H 9.779 9.779 8.563 1.216 RESID 75 (D): N 122.267 122.267 120.478 1.789 RESID 75 (D): HA 4.884 4.884 4.554 0.330 RESID 75 (D): C 173.996 173.996 174.619 -0.623 RESID 75 (D): CA 56.140 56.140 53.852 2.288 RESID 75 (D): CB 41.715 41.715 42.162 -0.447 RESID 75 (D): H 7.923 7.923 7.489 0.434 RESID 76 (S): N 111.974 111.974 116.439 -4.465 RESID 76 (S): HA 5.922 5.922 5.688 0.234 RESID 76 (S): C 174.149 174.149 173.193 0.956 RESID 76 (S): CA 57.643 57.643 57.448 0.195 RESID 76 (S): CB 67.833 67.833 66.430 1.403 RESID 76 (S): H 8.229 8.229 8.391 -0.162 RESID 77 (A): N 121.293 121.293 123.918 -2.625 RESID 77 (A): HA 4.801 4.801 4.659 0.142 RESID 77 (A): C 173.571 173.571 174.626 -1.055 RESID 77 (A): CA 51.411 51.411 50.930 0.481 RESID 77 (A): CB 24.258 24.258 22.900 1.358 RESID 77 (A): H 8.672 8.672 9.271 -0.599 RESID 78 (Y): N 119.415 119.415 119.747 -0.332 RESID 78 (Y): HA 4.735 4.735 5.034 -0.299 RESID 78 (Y): C 172.382 172.382 173.381 -0.999 RESID 78 (Y): CA 57.602 57.602 56.874 0.728 RESID 78 (Y): CB 41.018 41.018 42.376 -1.358 RESID 78 (Y): H 8.521 8.521 8.309 0.212 RESID 79 (L): N 125.101 125.101 128.346 -3.245 RESID 79 (L): HA 4.030 4.030 4.550 -0.520 RESID 79 (L): C 173.140 173.140 174.012 -0.872 RESID 79 (L): CA 52.541 52.541 53.434 -0.893 RESID 79 (L): CB 42.280 42.280 44.742 -2.462 RESID 79 (L): H 8.218 8.218 9.420 -1.202 RESID 80 (Y): N 126.713 126.713 128.208 -1.495 RESID 80 (Y): CA 56.561 56.561 56.338 0.223 RESID 80 (Y): CB 37.303 37.303 41.460 -4.157 RESID 80 (Y): H 9.016 9.016 9.497 -0.481 RESID 81 (L): HA 4.982 4.982 5.169 -0.187 RESID 81 (L): CA 52.500 52.500 52.907 -0.407 RESID 81 (L): CB 41.961 41.961 43.681 -1.720 RESID 82 (L): N 124.459 124.459 123.912 0.547 RESID 82 (L): HA 4.354 4.354 4.412 -0.058 RESID 82 (L): C 176.500 176.500 176.881 -0.381 RESID 82 (L): CA 53.904 53.904 52.983 0.921 RESID 82 (L): CB 42.758 42.758 42.785 -0.028 RESID 82 (L): H 8.898 8.898 7.907 0.991 RESID 83 (S): N 113.203 113.203 117.739 -4.536 RESID 83 (S): HA 4.351 4.351 4.266 0.085 RESID 83 (S): C 174.662 174.662 173.985 0.677 RESID 83 (S): CA 58.099 58.099 59.191 -1.092 RESID 83 (S): CB 64.197 64.197 62.744 1.453 RESID 83 (S): H 8.277 8.277 8.551 -0.274 RESID 84 (A): N 126.171 126.171 128.541 -2.370 RESID 84 (A): HA 4.290 4.290 4.599 -0.309 RESID 84 (A): C 177.502 177.502 175.289 2.213 RESID 84 (A): CA 52.550 52.550 51.861 0.689 RESID 84 (A): CB 19.386 19.386 21.196 -1.810 RESID 84 (A): H 8.494 8.494 8.031 0.463 RESID 85 (R): N 119.720 119.720 119.048 0.672 RESID 85 (R): HA 4.269 4.269 4.480 -0.211 RESID 85 (R): C 175.930 175.930 174.629 1.301 RESID 85 (R): CA 56.146 56.146 54.641 1.505 RESID 85 (R): CB 30.844 30.844 32.289 -1.445 RESID 85 (R): H 8.338 8.338 8.328 0.010 RESID 86 (N): N 119.902 119.902 119.335 0.567 RESID 86 (N): HA 4.784 4.784 4.785 -0.001 RESID 86 (N): C 175.451 175.451 175.403 0.048 RESID 86 (N): CA 53.418 53.418 52.708 0.710 RESID 86 (N): CB 38.821 38.821 39.622 -0.801 RESID 86 (N): H 8.514 8.514 8.553 -0.039 RESID 87 (T): N 114.204 114.204 117.855 -3.651 RESID 87 (T): HA 4.306 4.306 4.310 -0.004 RESID 87 (T): C 174.492 174.492 173.802 0.690 RESID 87 (T): CA 62.025 62.025 63.096 -1.071 RESID 87 (T): CB 69.679 69.679 69.331 0.348 RESID 87 (T): H 8.131 8.131 8.288 -0.157 RESID 88 (S): N 117.855 117.855 120.816 -2.961 RESID 88 (S): HA 4.498 4.498 4.491 0.007 RESID 88 (S): C 174.238 174.238 174.832 -0.594 RESID 88 (S): CA 58.503 58.503 58.445 0.058 RESID 88 (S): CB 63.837 63.837 63.971 -0.134 RESID 88 (S): H 8.310 8.310 8.458 -0.148 RESID 89 (L): N 124.161 124.161 125.680 -1.519 RESID 89 (L): HA 4.376 4.376 4.138 0.238 RESID 89 (L): C 176.159 176.159 177.591 -1.432 RESID 89 (L): CA 55.251 55.251 56.638 -1.387 RESID 89 (L): CB 42.462 42.462 42.166 0.296 RESID 89 (L): H 8.266 8.266 8.631 -0.365 N HA C CA CB H RESID 3 (T): ----- -0.083 0.535 1.995 -1.480 ----- RESID 4 (Q): 1.512 -0.048 -1.512 0.516 0.915 0.107 RESID 5 (D): -1.837 0.136 -0.063 0.456 -0.036 -0.505 RESID 6 (I): 3.955 -0.040 -0.160 -0.076 0.799 0.107 RESID 7 (R): 1.531 -0.061 -1.001 -0.324 -1.235 0.114 RESID 8 (L): 5.043 -0.232 -0.239 0.383 1.288 0.204 RESID 9 (W): 3.231 0.055 0.563 3.098 0.587 -0.095 RESID 10 (V): 2.020 -0.131 -1.963 -0.122 0.217 0.514 RESID 11 (S): 4.234 -0.707 ----- 3.956 -0.624 0.328 RESID 12 (V): 0.208 -0.200 -0.012 -0.072 -1.966 -0.628 RESID 13 (E): 2.060 0.123 ----- -0.346 -0.033 0.280 RESID 14 (D): 4.094 0.154 0.486 -0.690 -1.641 1.542 RESID 15 (A): -10.064 0.257 0.042 -0.158 -0.528 -0.137 RESID 16 (Q): 0.278 0.125 -1.072 0.274 -0.650 0.225 RESID 17 (M): -2.343 -0.156 ----- 1.517 0.210 0.338 RESID 18 (H): ----- -0.471 -0.680 1.709 ----- ----- RESID 19 (T): 5.567 0.508 0.559 -1.402 1.343 0.711 RESID 20 (V): -5.934 0.041 -0.598 -0.155 -0.335 -0.583 RESID 21 (T): -3.130 0.345 1.367 -1.159 0.878 -0.030 RESID 22 (I): 0.840 0.512 -0.291 0.740 0.938 0.245 RESID 23 (W): -2.715 -0.160 0.706 0.136 -0.986 -0.580 RESID 24 (L): -2.073 -0.021 -0.440 -0.294 3.062 -0.363 RESID 25 (T): -1.759 -0.139 0.154 0.553 -0.266 0.192 RESID 26 (V): -3.830 0.032 -0.050 -1.041 0.287 -0.127 RESID 27 (R): 0.232 0.223 1.433 -0.076 3.010 -0.783 RESID 28 (P): ----- -0.162 -1.944 -0.484 0.127 ----- RESID 29 (D): -1.902 0.031 -0.197 -0.426 -0.100 -0.515 RESID 30 (M): 0.067 -0.045 0.392 -0.105 0.501 -0.296 RESID 31 (T): -6.953 0.116 0.510 -1.976 0.620 -0.013 RESID 32 (V): -3.695 -0.111 0.854 -1.164 -0.277 -1.046 RESID 33 (A): 0.555 0.049 0.376 0.190 0.223 0.560 RESID 34 (S): 0.217 0.150 0.477 0.479 0.619 -0.118 RESID 35 (L): 4.061 -0.083 -0.203 0.724 0.673 -0.191 RESID 36 (K): -1.433 0.619 1.698 -1.096 2.086 0.156 RESID 37 (D): -1.387 0.131 -0.596 0.129 0.041 -0.637 RESID 38 (M): 3.788 0.042 -0.562 -0.197 1.041 -0.380 RESID 39 (V): -3.026 0.153 0.669 -0.933 0.187 0.463 RESID 40 (F): 2.218 0.033 0.803 -1.292 -0.464 -0.105 RESID 41 (L): 1.967 0.012 0.530 0.415 0.397 -0.582 RESID 42 (D): -2.724 0.191 0.172 0.074 0.531 -0.280 RESID 43 (Y): -0.241 -0.252 0.601 1.134 1.385 0.188 RESID 44 (G): -0.441 ----- -0.500 0.212 ----- -0.088 RESID 45 (F): -1.455 0.579 -2.305 -2.072 0.170 -1.351 RESID 46 (P): ----- -0.503 ----- ----- ----- ----- RESID 47 (P): ----- -0.167 0.287 1.024 1.099 ----- RESID 48 (V): -5.722 0.151 -0.953 -0.989 -0.174 -0.020 RESID 49 (L): -2.392 0.420 -1.788 -3.056 -1.301 0.163 RESID 50 (Q): -0.994 -0.004 ----- -0.435 3.594 -0.869 RESID 52 (W): ----- -0.700 -1.727 -0.517 -1.479 ----- RESID 53 (V): 0.223 -0.790 -0.738 -4.638 2.160 -0.929 RESID 54 (I): -2.863 0.147 ----- 0.385 -0.180 -0.467 RESID 55 (G): ----- ----- 0.221 1.310 ----- ----- RESID 56 (Q): -6.560 -0.376 -0.692 0.707 -0.135 0.613 RESID 57 (R): 1.523 0.153 -0.499 -0.751 -1.530 1.029 RESID 58 (L): -6.888 -0.818 ----- ----- ----- 0.299 RESID 59 (A): -8.058 0.059 ----- -0.688 0.885 -0.658 RESID 60 (R): -5.200 -0.077 2.732 -0.334 -3.068 -0.433 RESID 61 (D): -7.344 -0.164 -0.568 0.837 0.718 -0.672 RESID 62 (Q): -3.182 0.406 0.157 -0.726 -0.462 0.260 RESID 63 (E): -0.017 0.484 -0.200 -1.759 0.824 0.573 RESID 64 (T): -9.666 0.301 1.662 -2.432 2.288 0.083 RESID 65 (L): -1.556 0.011 2.014 0.394 -1.832 -0.759 RESID 66 (H): 2.559 -0.035 2.067 0.462 1.345 0.463 RESID 67 (S): 1.795 -0.043 -0.685 0.434 -0.103 0.191 RESID 68 (H): -1.115 0.209 -1.972 0.047 0.630 -0.603 RESID 69 (G): -0.485 ----- 0.252 0.988 ----- -0.216 RESID 70 (V): 2.139 0.000 -1.384 2.460 -1.008 0.376 RESID 71 (R): -3.230 0.476 -0.891 -1.895 4.323 1.375 RESID 72 (Q): 5.101 0.394 -0.349 1.034 1.268 1.179 RESID 73 (N): -0.036 0.369 1.286 0.996 0.152 0.549 RESID 74 (G): 5.373 ----- 1.313 0.881 ----- 1.216 RESID 75 (D): 1.789 0.330 -0.623 2.288 -0.447 0.434 RESID 76 (S): -4.465 0.234 0.956 0.195 1.403 -0.162 RESID 77 (A): -2.625 0.142 -1.055 0.481 1.358 -0.599 RESID 78 (Y): -0.332 -0.299 -0.999 0.728 -1.358 0.212 RESID 79 (L): -3.245 -0.520 -0.872 -0.893 -2.462 -1.202 RESID 80 (Y): -1.495 ----- ----- 0.223 -4.157 -0.481 RESID 81 (L): ----- -0.187 ----- -0.407 -1.720 ----- RESID 82 (L): 0.547 -0.058 -0.381 0.921 -0.028 0.991 RESID 83 (S): -4.536 0.085 0.677 -1.092 1.453 -0.274 RESID 84 (A): -2.370 -0.309 2.213 0.689 -1.810 0.463 RESID 85 (R): 0.672 -0.211 1.301 1.505 -1.445 0.010 RESID 86 (N): 0.567 -0.001 0.048 0.710 -0.801 -0.039 RESID 87 (T): -3.651 -0.004 0.690 -1.071 0.348 -0.157 RESID 88 (S): -2.961 0.007 -0.594 0.058 -0.134 -0.148 RESID 89 (L): -1.519 0.238 -1.432 -1.387 0.296 -0.365 DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 78 Average Difference: 1.019 +/- 3.478 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 90 Average Difference: -0.057 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 76 Average Difference: 0.026 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 85 Average Difference: 0.025 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 80 Average Difference: -0.132 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 78 Average Difference: 0.022 +/- 0.578 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.410 0.044 RESID 2 (P): CA 62.487 62.487 65.163 -2.676 RESID 2 (P): CB 32.601 32.601 31.656 0.945 RESID 3 (T): HA 4.371 4.371 4.016 0.355 RESID 3 (T): C 173.814 173.814 175.357 -1.543 RESID 3 (T): CA 62.259 62.259 63.473 -1.214 RESID 3 (T): CB 69.831 69.831 68.621 1.210 RESID 4 (Q): N 122.555 122.555 120.755 1.800 RESID 4 (Q): HA 4.387 4.387 4.524 -0.137 RESID 4 (Q): C 174.673 174.673 174.433 0.240 RESID 4 (Q): CA 55.794 55.794 54.910 0.884 RESID 4 (Q): CB 30.059 30.059 31.722 -1.663 RESID 4 (Q): H 8.496 8.496 7.939 0.557 RESID 5 (D): N 120.261 120.261 120.442 -0.181 RESID 5 (D): HA 4.838 4.838 5.203 -0.365 RESID 5 (D): C 176.245 176.245 176.003 0.242 RESID 5 (D): CA 54.537 54.537 53.484 1.053 RESID 5 (D): CB 41.754 41.754 42.579 -0.825 RESID 5 (D): H 7.927 7.927 8.291 -0.364 RESID 6 (I): N 118.229 118.229 115.907 2.322 RESID 6 (I): HA 4.675 4.675 4.642 0.033 RESID 6 (I): C 174.352 174.352 174.828 -0.476 RESID 6 (I): CA 59.262 59.262 59.135 0.127 RESID 6 (I): CB 42.503 42.503 41.513 0.990 RESID 6 (I): H 9.113 9.113 9.136 -0.023 RESID 7 (R): N 123.019 123.019 123.648 -0.629 RESID 7 (R): HA 5.082 5.082 4.780 0.302 RESID 7 (R): C 173.889 173.889 174.918 -1.029 RESID 7 (R): CA 54.860 54.860 54.815 0.045 RESID 7 (R): CB 30.423 30.423 30.050 0.373 RESID 7 (R): H 8.704 8.704 8.785 -0.081 RESID 8 (L): N 130.483 130.483 126.305 4.178 RESID 8 (L): HA 4.742 4.742 4.977 -0.235 RESID 8 (L): C 174.510 174.510 174.727 -0.217 RESID 8 (L): CA 53.539 53.539 53.042 0.497 RESID 8 (L): CB 47.099 47.099 45.627 1.472 RESID 8 (L): H 9.566 9.566 9.473 0.093 RESID 9 (W): N 130.399 130.399 126.936 3.463 RESID 9 (W): HA 5.181 5.181 4.812 0.369 RESID 9 (W): C 175.670 175.670 175.258 0.412 RESID 9 (W): CA 57.128 57.128 53.534 3.594 RESID 9 (W): CB 30.960 30.960 30.088 0.872 RESID 9 (W): H 8.821 8.821 8.853 -0.032 RESID 10 (V): N 125.037 125.037 123.090 1.947 RESID 10 (V): HA 4.604 4.604 4.471 0.133 RESID 10 (V): C 173.167 173.167 175.269 -2.102 RESID 10 (V): CA 60.422 60.422 60.275 0.147 RESID 10 (V): CB 34.287 34.287 32.475 1.812 RESID 10 (V): H 9.731 9.731 9.129 0.602 RESID 11 (S): N 126.607 126.607 123.168 3.439 RESID 11 (S): HA 3.758 3.758 4.239 -0.481 RESID 11 (S): CA 62.299 62.299 57.892 4.407 RESID 11 (S): CB 62.682 62.682 61.881 0.801 RESID 11 (S): H 9.211 9.211 9.127 0.084 RESID 12 (V): N 125.021 125.021 126.956 -1.935 RESID 12 (V): HA 4.517 4.517 4.905 -0.388 RESID 12 (V): C 174.817 174.817 174.949 -0.132 RESID 12 (V): CA 60.614 60.614 60.833 -0.219 RESID 12 (V): CB 32.316 32.316 34.352 -2.036 RESID 12 (V): H 8.465 8.465 9.147 -0.682 RESID 13 (E): N 129.436 129.436 127.173 2.263 RESID 13 (E): HA 4.972 4.972 5.453 -0.481 RESID 13 (E): CA 54.600 54.600 54.162 0.438 RESID 13 (E): CB 32.428 32.428 33.729 -1.301 RESID 13 (E): H 8.650 8.650 8.921 -0.271 RESID 14 (D): N 129.228 129.228 122.887 6.341 RESID 14 (D): HA 4.648 4.648 4.590 0.058 RESID 14 (D): C 177.187 177.187 177.078 0.109 RESID 14 (D): CA 52.532 52.532 52.149 0.383 RESID 14 (D): CB 41.526 41.526 41.397 0.129 RESID 14 (D): H 10.531 10.531 9.076 1.455 RESID 15 (A): N 118.952 118.952 120.106 -1.154 RESID 15 (A): HA 4.228 4.228 4.096 0.132 RESID 15 (A): C 178.364 178.364 178.684 -0.320 RESID 15 (A): CA 54.174 54.174 54.578 -0.404 RESID 15 (A): CB 18.177 18.177 18.739 -0.562 RESID 15 (A): H 8.382 8.382 8.301 0.081 RESID 16 (Q): N 116.834 116.834 115.533 1.301 RESID 16 (Q): HA 4.334 4.334 4.354 -0.020 RESID 16 (Q): C 174.890 174.890 176.165 -1.275 RESID 16 (Q): CA 55.586 55.586 55.642 -0.056 RESID 16 (Q): CB 28.352 28.352 28.726 -0.374 RESID 16 (Q): H 8.142 8.142 8.012 0.130 RESID 17 (M): N 112.753 112.753 114.664 -1.911 RESID 17 (M): HA 3.909 3.909 4.022 -0.113 RESID 17 (M): CA 57.314 57.314 56.540 0.774 RESID 17 (M): CB 29.175 29.175 29.895 -0.720 RESID 17 (M): H 8.247 8.247 8.102 0.145 RESID 18 (H): HA 4.390 4.390 4.579 -0.189 RESID 18 (H): C 173.239 173.239 174.423 -1.184 RESID 18 (H): CA 56.570 56.570 56.340 0.230 RESID 19 (T): N 129.632 129.632 121.230 8.402 RESID 19 (T): HA 5.545 5.545 5.272 0.273 RESID 19 (T): C 174.341 174.341 174.307 0.034 RESID 19 (T): CA 60.832 60.832 60.553 0.279 RESID 19 (T): CB 71.028 71.028 69.561 1.466 RESID 19 (T): H 9.109 9.109 8.213 0.896 RESID 20 (V): N 121.665 121.665 122.305 -0.640 RESID 20 (V): HA 4.501 4.501 4.707 -0.206 RESID 20 (V): C 173.602 173.602 174.078 -0.476 RESID 20 (V): CA 60.248 60.248 59.777 0.471 RESID 20 (V): CB 35.361 35.361 35.559 -0.198 RESID 20 (V): H 8.558 8.558 9.036 -0.478 RESID 21 (T): N 116.545 116.545 118.718 -2.173 RESID 21 (T): HA 5.091 5.091 5.240 -0.149 RESID 21 (T): C 174.320 174.320 173.446 0.874 RESID 21 (T): CA 60.221 60.221 60.962 -0.742 RESID 21 (T): CB 70.340 70.340 69.807 0.533 RESID 21 (T): H 8.095 8.095 8.122 -0.027 RESID 22 (I): N 120.515 120.515 120.024 0.491 RESID 22 (I): HA 4.565 4.565 4.747 -0.182 RESID 22 (I): C 172.820 172.820 173.384 -0.564 RESID 22 (I): CA 59.696 59.696 59.141 0.555 RESID 22 (I): CB 42.401 42.401 41.347 1.054 RESID 22 (I): H 8.785 8.785 8.634 0.151 RESID 23 (W): N 119.389 119.389 122.763 -3.374 RESID 23 (W): HA 5.556 5.556 5.596 -0.040 RESID 23 (W): C 176.322 176.322 175.642 0.680 RESID 23 (W): CA 55.849 55.849 56.335 -0.486 RESID 23 (W): CB 31.442 31.442 31.666 -0.224 RESID 23 (W): H 8.222 8.222 8.896 -0.674 RESID 24 (L): N 122.032 122.032 122.982 -0.950 RESID 24 (L): HA 4.970 4.970 4.988 -0.018 RESID 24 (L): C 176.063 176.063 176.184 -0.121 RESID 24 (L): CA 52.922 52.922 53.484 -0.562 RESID 24 (L): CB 46.630 46.630 45.119 1.511 RESID 24 (L): H 9.252 9.252 9.547 -0.295 RESID 25 (T): N 120.424 120.424 120.711 -0.287 RESID 25 (T): HA 5.075 5.075 5.530 -0.455 RESID 25 (T): C 174.406 174.406 174.011 0.395 RESID 25 (T): CA 62.746 62.746 61.870 0.876 RESID 25 (T): CB 68.515 68.515 69.387 -0.872 RESID 25 (T): H 8.872 8.872 8.529 0.343 RESID 26 (V): N 118.229 118.229 121.823 -3.594 RESID 26 (V): HA 4.737 4.737 4.784 -0.047 RESID 26 (V): C 173.368 173.368 173.684 -0.316 RESID 26 (V): CA 58.056 58.056 58.881 -0.825 RESID 26 (V): CB 35.815 35.815 35.789 0.026 RESID 26 (V): H 9.122 9.122 9.168 -0.046 RESID 27 (R): N 116.527 116.527 116.926 -0.399 RESID 27 (R): HA 5.149 5.149 4.887 0.262 RESID 27 (R): C 176.077 176.077 174.794 1.283 RESID 27 (R): CA 52.857 52.857 52.820 0.037 RESID 27 (R): CB 32.823 32.823 29.569 3.255 RESID 27 (R): H 7.222 7.222 8.244 -1.022 RESID 28 (P): HA 4.151 4.151 4.379 -0.228 RESID 28 (P): C 175.257 175.257 178.095 -2.838 RESID 28 (P): CA 65.025 65.025 65.536 -0.511 RESID 28 (P): CB 32.056 32.056 31.922 0.134 RESID 29 (D): N 111.072 111.072 116.061 -4.989 RESID 29 (D): HA 4.553 4.553 4.434 0.119 RESID 29 (D): C 175.709 175.709 176.952 -1.243 RESID 29 (D): CA 53.505 53.505 55.967 -2.462 RESID 29 (D): CB 39.647 39.647 40.788 -1.141 RESID 29 (D): H 8.088 8.088 8.501 -0.413 RESID 30 (M): N 120.062 120.062 118.274 1.788 RESID 30 (M): HA 4.382 4.382 4.264 0.118 RESID 30 (M): C 175.622 175.622 175.503 0.119 RESID 30 (M): CA 56.377 56.377 56.909 -0.532 RESID 30 (M): CB 34.624 34.624 33.675 0.949 RESID 30 (M): H 7.624 7.624 7.734 -0.110 RESID 31 (T): N 111.012 111.012 117.409 -6.397 RESID 31 (T): HA 4.786 4.786 4.596 0.190 RESID 31 (T): C 176.588 176.588 175.739 0.849 RESID 31 (T): CA 59.943 59.943 62.234 -2.291 RESID 31 (T): CB 70.983 70.983 70.507 0.476 RESID 31 (T): H 8.215 8.215 8.118 0.097 RESID 32 (V): N 123.255 123.255 126.920 -3.665 RESID 32 (V): HA 3.225 3.225 3.244 -0.019 RESID 32 (V): C 177.968 177.968 177.322 0.646 RESID 32 (V): CA 65.999 65.999 66.382 -0.383 RESID 32 (V): CB 30.713 30.713 30.407 0.305 RESID 32 (V): H 8.297 8.297 9.144 -0.847 RESID 33 (A): N 122.978 122.978 122.787 0.191 RESID 33 (A): HA 3.882 3.882 4.147 -0.265 RESID 33 (A): C 180.224 180.224 179.963 0.261 RESID 33 (A): CA 56.008 56.008 55.402 0.606 RESID 33 (A): CB 18.111 18.111 18.085 0.026 RESID 33 (A): H 9.131 9.131 8.837 0.294 RESID 34 (S): N 115.295 115.295 115.141 0.154 RESID 34 (S): HA 4.293 4.293 4.136 0.157 RESID 34 (S): C 177.116 177.116 176.607 0.509 RESID 34 (S): CA 62.234 62.234 61.782 0.452 RESID 34 (S): CB 63.411 63.411 62.636 0.775 RESID 34 (S): H 7.871 7.871 7.991 -0.120 RESID 35 (L): N 128.157 128.157 123.777 4.380 RESID 35 (L): HA 3.993 3.993 4.005 -0.012 RESID 35 (L): C 177.717 177.717 177.711 0.006 RESID 35 (L): CA 58.471 58.471 57.406 1.065 RESID 35 (L): CB 42.070 42.070 41.365 0.704 RESID 35 (L): H 8.162 8.162 8.280 -0.118 RESID 36 (K): N 117.875 117.875 119.267 -1.392 RESID 36 (K): HA 5.033 5.033 3.922 1.111 RESID 36 (K): C 181.061 181.061 178.632 2.429 RESID 36 (K): CA 58.738 58.738 60.146 -1.408 RESID 36 (K): CB 34.115 34.115 32.145 1.970 RESID 36 (K): H 8.632 8.632 8.489 0.143 RESID 37 (D): N 119.795 119.795 119.918 -0.123 RESID 37 (D): HA 4.648 4.648 4.503 0.145 RESID 37 (D): C 178.132 178.132 178.795 -0.663 RESID 37 (D): CA 57.836 57.836 57.576 0.260 RESID 37 (D): CB 40.913 40.913 40.931 -0.018 RESID 37 (D): H 7.717 7.717 8.337 -0.620 RESID 38 (M): N 121.795 121.795 118.210 3.585 RESID 38 (M): HA 4.155 4.155 4.085 0.070 RESID 38 (M): C 178.173 178.173 178.618 -0.445 RESID 38 (M): CA 59.353 59.353 59.599 -0.246 RESID 38 (M): CB 33.482 33.482 32.532 0.950 RESID 38 (M): H 8.140 8.140 8.011 0.129 RESID 39 (V): N 117.909 117.909 120.427 -2.518 RESID 39 (V): HA 4.004 4.004 3.827 0.177 RESID 39 (V): C 178.553 178.553 177.872 0.681 RESID 39 (V): CA 66.942 66.942 67.774 -0.832 RESID 39 (V): CB 31.586 31.586 31.338 0.248 RESID 39 (V): H 8.572 8.572 7.892 0.680 RESID 40 (F): N 123.823 123.823 121.347 2.476 RESID 40 (F): HA 4.557 4.557 4.712 -0.155 RESID 40 (F): C 178.491 178.491 177.684 0.807 RESID 40 (F): CA 60.294 60.294 60.926 -0.632 RESID 40 (F): CB 38.633 38.633 39.083 -0.450 RESID 40 (F): H 8.707 8.707 7.954 0.753 RESID 41 (L): N 121.596 121.596 119.120 2.476 RESID 41 (L): HA 3.604 3.604 3.525 0.079 RESID 41 (L): C 178.955 178.955 178.347 0.608 RESID 41 (L): CA 58.016 58.016 57.430 0.586 RESID 41 (L): CB 41.634 41.634 41.232 0.402 RESID 41 (L): H 8.159 8.159 8.041 0.118 RESID 42 (D): N 116.260 116.260 117.924 -1.664 RESID 42 (D): HA 4.382 4.382 4.182 0.200 RESID 42 (D): C 177.471 177.471 177.173 0.298 RESID 42 (D): CA 56.430 56.430 56.301 0.129 RESID 42 (D): CB 41.607 41.607 41.497 0.110 RESID 42 (D): H 8.026 8.026 8.600 -0.574 RESID 43 (Y): N 114.787 114.787 114.860 -0.073 RESID 43 (Y): HA 4.225 4.225 4.667 -0.442 RESID 43 (Y): C 176.379 176.379 176.432 -0.053 RESID 43 (Y): CA 58.827 58.827 57.391 1.436 RESID 43 (Y): CB 39.759 39.759 39.185 0.574 RESID 43 (Y): H 8.282 8.282 8.264 0.018 RESID 44 (G): N 107.866 107.866 107.979 -0.113 RESID 44 (G): C 174.338 174.338 174.697 -0.359 RESID 44 (G): CA 45.762 45.762 45.839 -0.077 RESID 44 (G): H 7.826 7.826 8.404 -0.578 RESID 45 (F): N 119.343 119.343 122.196 -2.853 RESID 45 (F): HA 5.388 5.388 4.907 0.481 RESID 45 (F): C 172.635 172.635 175.224 -2.589 RESID 45 (F): CA 51.988 51.988 55.322 -3.334 RESID 45 (F): CB 37.800 37.800 38.806 -1.006 RESID 45 (F): H 6.212 6.212 7.793 -1.581 RESID 46 (P): HA 4.212 4.212 4.485 -0.273 RESID 47 (P): HA 4.176 4.176 4.290 -0.114 RESID 47 (P): C 178.700 178.700 178.506 0.194 RESID 47 (P): CA 66.726 66.726 65.359 1.367 RESID 47 (P): CB 32.743 32.743 31.694 1.049 RESID 48 (V): N 111.371 111.371 117.208 -5.837 RESID 48 (V): HA 4.082 4.082 3.901 0.181 RESID 48 (V): C 175.948 175.948 176.419 -0.471 RESID 48 (V): CA 63.796 63.796 64.480 -0.684 RESID 48 (V): CB 31.501 31.501 31.354 0.147 RESID 48 (V): H 7.862 7.862 8.009 -0.147 RESID 49 (L): N 117.787 117.787 118.118 -0.331 RESID 49 (L): HA 4.517 4.517 4.358 0.159 RESID 49 (L): C 175.490 175.490 176.271 -0.781 RESID 49 (L): CA 53.901 53.901 54.921 -1.020 RESID 49 (L): CB 40.992 40.992 42.219 -1.227 RESID 49 (L): H 7.648 7.648 7.419 0.229 RESID 50 (Q): N 117.064 117.064 118.609 -1.545 RESID 50 (Q): HA 4.170 4.170 4.470 -0.300 RESID 50 (Q): CA 56.010 56.010 54.787 1.223 RESID 50 (Q): CB 31.370 31.370 27.731 3.639 RESID 50 (Q): H 7.376 7.376 7.414 -0.038 RESID 52 (W): HA 4.353 4.353 5.398 -1.045 RESID 52 (W): C 174.868 174.868 176.098 -1.230 RESID 52 (W): CA 56.727 56.727 56.933 -0.206 RESID 52 (W): CB 28.934 28.934 31.607 -2.673 RESID 53 (V): N 126.326 126.326 124.065 2.261 RESID 53 (V): HA 3.677 3.677 4.517 -0.840 RESID 53 (V): C 173.943 173.943 174.487 -0.544 RESID 53 (V): CA 57.070 57.070 61.164 -4.094 RESID 53 (V): CB 34.037 34.037 35.028 -0.991 RESID 53 (V): H 8.525 8.525 9.543 -1.018 RESID 54 (I): N 122.310 122.310 123.475 -1.165 RESID 54 (I): HA 4.654 4.654 4.537 0.117 RESID 54 (I): CA 60.762 60.762 59.899 0.863 RESID 54 (I): CB 41.000 41.000 42.314 -1.314 RESID 54 (I): H 8.006 8.006 8.510 -0.504 RESID 55 (G): C 175.471 175.471 175.326 0.145 RESID 55 (G): CA 48.013 48.013 47.598 0.415 RESID 56 (Q): N 111.690 111.690 117.052 -5.362 RESID 56 (Q): HA 3.927 3.927 4.497 -0.571 RESID 56 (Q): C 175.683 175.683 174.887 0.796 RESID 56 (Q): CA 57.041 57.041 54.000 3.041 RESID 56 (Q): CB 28.691 28.691 28.845 -0.154 RESID 56 (Q): H 8.972 8.972 8.090 0.882 RESID 57 (R): N 120.629 120.629 122.219 -1.590 RESID 57 (R): HA 4.506 4.506 3.260 1.246 RESID 57 (R): C 175.232 175.232 174.117 1.115 RESID 57 (R): CA 55.676 55.676 56.337 -0.661 RESID 57 (R): CB 29.239 29.239 30.053 -0.814 RESID 57 (R): H 8.505 8.505 7.904 0.601 RESID 58 (L): N 114.814 114.814 124.523 -9.709 RESID 58 (L): HA 3.767 3.767 4.410 -0.643 RESID 58 (L): H 8.371 8.371 7.750 0.621 RESID 59 (A): N 115.826 115.826 125.928 -10.102 RESID 59 (A): HA 4.302 4.302 4.198 0.104 RESID 59 (A): CA 52.526 52.526 53.161 -0.635 RESID 59 (A): CB 18.074 18.074 17.169 0.905 RESID 59 (A): H 7.955 7.955 8.597 -0.642 RESID 60 (R): N 115.166 115.166 119.693 -4.527 RESID 60 (R): HA 4.507 4.507 4.582 -0.075 RESID 60 (R): C 178.429 178.429 175.992 2.437 RESID 60 (R): CA 55.323 55.323 55.065 0.259 RESID 60 (R): CB 29.089 29.089 31.604 -2.515 RESID 60 (R): H 7.917 7.917 8.389 -0.472 RESID 61 (D): N 119.389 119.389 126.697 -7.308 RESID 61 (D): HA 4.214 4.214 4.332 -0.118 RESID 61 (D): C 176.880 176.880 177.060 -0.180 RESID 61 (D): CA 57.979 57.979 57.120 0.859 RESID 61 (D): CB 41.514 41.514 41.019 0.495 RESID 61 (D): H 8.309 8.309 8.974 -0.665 RESID 62 (Q): N 113.090 113.090 116.621 -3.531 RESID 62 (Q): HA 4.465 4.465 4.034 0.431 RESID 62 (Q): C 176.397 176.397 175.826 0.571 RESID 62 (Q): CA 56.350 56.350 57.699 -1.349 RESID 62 (Q): CB 28.096 28.096 28.747 -0.651 RESID 62 (Q): H 8.611 8.611 8.518 0.093 RESID 63 (E): N 119.851 119.851 118.659 1.192 RESID 63 (E): HA 4.557 4.557 4.170 0.387 RESID 63 (E): C 176.236 176.236 176.302 -0.066 RESID 63 (E): CA 55.369 55.369 56.291 -0.922 RESID 63 (E): CB 31.040 31.040 30.397 0.643 RESID 63 (E): H 7.885 7.885 7.412 0.473 RESID 64 (T): N 108.125 108.125 116.736 -8.611 RESID 64 (T): HA 4.988 4.988 4.529 0.459 RESID 64 (T): C 178.372 178.372 176.455 1.917 RESID 64 (T): CA 59.940 59.940 63.011 -3.071 RESID 64 (T): CB 71.802 71.802 69.251 2.551 RESID 64 (T): H 8.368 8.368 8.373 -0.005 RESID 65 (L): N 122.800 122.800 125.734 -2.934 RESID 65 (L): HA 3.943 3.943 3.848 0.095 RESID 65 (L): C 180.730 180.730 178.845 1.885 RESID 65 (L): CA 58.964 58.964 58.576 0.388 RESID 65 (L): CB 39.337 39.337 41.282 -1.945 RESID 65 (L): H 8.679 8.679 9.362 -0.683 RESID 66 (H): N 121.587 121.587 119.668 1.919 RESID 66 (H): HA 4.392 4.392 4.370 0.022 RESID 66 (H): C 179.970 179.970 177.332 2.638 RESID 66 (H): CA 60.281 60.281 59.701 0.580 RESID 66 (H): CB 30.891 30.891 29.933 0.959 RESID 66 (H): H 9.432 9.432 8.805 0.627 RESID 67 (S): N 117.711 117.711 114.479 3.232 RESID 67 (S): HA 4.226 4.226 4.095 0.131 RESID 67 (S): C 175.051 175.051 176.226 -1.175 RESID 67 (S): CA 61.625 61.625 60.782 0.842 RESID 67 (S): CB 62.901 62.901 63.277 -0.376 RESID 67 (S): H 8.211 8.211 8.346 -0.135 RESID 68 (H): N 119.139 119.139 116.989 2.150 RESID 68 (H): HA 4.658 4.658 4.571 0.087 RESID 68 (H): C 174.308 174.308 175.749 -1.441 RESID 68 (H): CA 56.928 56.928 57.396 -0.468 RESID 68 (H): CB 30.638 30.638 30.310 0.328 RESID 68 (H): H 7.607 7.607 8.251 -0.644 RESID 69 (G): N 106.147 106.147 104.903 1.244 RESID 69 (G): C 173.849 173.849 174.162 -0.313 RESID 69 (G): CA 45.692 45.692 44.744 0.948 RESID 69 (G): H 7.894 7.894 7.670 0.224 RESID 70 (V): N 121.814 121.814 122.308 -0.494 RESID 70 (V): HA 3.980 3.980 4.104 -0.124 RESID 70 (V): C 174.721 174.721 176.299 -1.578 RESID 70 (V): CA 63.533 63.533 61.753 1.780 RESID 70 (V): CB 30.386 30.386 29.162 1.224 RESID 70 (V): H 7.384 7.384 8.418 -1.034 RESID 71 (R): N 123.713 123.713 126.241 -2.528 RESID 71 (R): HA 4.575 4.575 4.433 0.142 RESID 71 (R): C 175.249 175.249 176.733 -1.484 RESID 71 (R): CA 56.102 56.102 57.995 -1.893 RESID 71 (R): CB 35.020 35.020 31.203 3.817 RESID 71 (R): H 9.319 9.319 8.399 0.920 RESID 72 (Q): N 119.592 119.592 113.819 5.773 RESID 72 (Q): HA 4.832 4.832 4.515 0.317 RESID 72 (Q): C 173.470 173.470 173.474 -0.004 RESID 72 (Q): CA 54.329 54.329 53.758 0.571 RESID 72 (Q): CB 32.503 32.503 31.035 1.468 RESID 72 (Q): H 8.935 8.935 8.901 0.034 RESID 73 (N): N 118.123 118.123 119.372 -1.249 RESID 73 (N): HA 4.862 4.862 4.610 0.252 RESID 73 (N): C 177.428 177.428 176.615 0.813 RESID 73 (N): CA 54.541 54.541 53.900 0.641 RESID 73 (N): CB 38.640 38.640 38.462 0.178 RESID 73 (N): H 8.744 8.744 8.408 0.336 RESID 74 (G): N 111.694 111.694 110.138 1.556 RESID 74 (G): C 174.666 174.666 173.718 0.948 RESID 74 (G): CA 45.472 45.472 44.549 0.923 RESID 74 (G): H 9.779 9.779 8.328 1.451 RESID 75 (D): N 122.267 122.267 122.519 -0.252 RESID 75 (D): HA 4.884 4.884 4.497 0.387 RESID 75 (D): C 173.996 173.996 174.589 -0.593 RESID 75 (D): CA 56.140 56.140 55.007 1.133 RESID 75 (D): CB 41.715 41.715 41.800 -0.085 RESID 75 (D): H 7.923 7.923 7.660 0.263 RESID 76 (S): N 111.974 111.974 116.940 -4.966 RESID 76 (S): HA 5.922 5.922 5.339 0.583 RESID 76 (S): C 174.149 174.149 172.906 1.243 RESID 76 (S): CA 57.643 57.643 57.169 0.474 RESID 76 (S): CB 67.833 67.833 66.537 1.296 RESID 76 (S): H 8.229 8.229 8.142 0.087 RESID 77 (A): N 121.293 121.293 123.366 -2.073 RESID 77 (A): HA 4.801 4.801 5.100 -0.299 RESID 77 (A): C 173.571 173.571 174.735 -1.164 RESID 77 (A): CA 51.411 51.411 50.419 0.992 RESID 77 (A): CB 24.258 24.258 23.079 1.179 RESID 77 (A): H 8.672 8.672 9.172 -0.500 RESID 78 (Y): N 119.415 119.415 119.878 -0.463 RESID 78 (Y): HA 4.735 4.735 5.263 -0.528 RESID 78 (Y): C 172.382 172.382 173.384 -1.002 RESID 78 (Y): CA 57.602 57.602 56.808 0.794 RESID 78 (Y): CB 41.018 41.018 42.443 -1.425 RESID 78 (Y): H 8.521 8.521 9.390 -0.869 RESID 79 (L): N 125.101 125.101 128.867 -3.766 RESID 79 (L): HA 4.030 4.030 5.181 -1.151 RESID 79 (L): C 173.140 173.140 174.185 -1.045 RESID 79 (L): CA 52.541 52.541 52.670 -0.129 RESID 79 (L): CB 42.280 42.280 45.258 -2.978 RESID 79 (L): H 8.218 8.218 9.379 -1.161 RESID 80 (Y): N 126.713 126.713 128.225 -1.512 RESID 80 (Y): CA 56.561 56.561 56.360 0.201 RESID 80 (Y): CB 37.303 37.303 41.286 -3.983 RESID 80 (Y): H 9.016 9.016 9.443 -0.427 RESID 81 (L): HA 4.982 4.982 5.127 -0.145 RESID 81 (L): CA 52.500 52.500 52.498 0.002 RESID 81 (L): CB 41.961 41.961 45.088 -3.127 RESID 82 (L): N 124.459 124.459 119.944 4.515 RESID 82 (L): HA 4.354 4.354 4.529 -0.175 RESID 82 (L): C 176.500 176.500 177.392 -0.892 RESID 82 (L): CA 53.904 53.904 53.403 0.501 RESID 82 (L): CB 42.758 42.758 44.028 -1.270 RESID 82 (L): H 8.898 8.898 8.165 0.733 RESID 83 (S): N 113.203 113.203 115.371 -2.168 RESID 83 (S): HA 4.351 4.351 4.233 0.118 RESID 83 (S): C 174.662 174.662 175.681 -1.019 RESID 83 (S): CA 58.099 58.099 59.467 -1.368 RESID 83 (S): CB 64.197 64.197 63.041 1.155 RESID 83 (S): H 8.277 8.277 8.546 -0.269 RESID 84 (A): N 126.171 126.171 125.202 0.969 RESID 84 (A): HA 4.290 4.290 4.121 0.169 RESID 84 (A): C 177.502 177.502 177.772 -0.270 RESID 84 (A): CA 52.550 52.550 54.238 -1.688 RESID 84 (A): CB 19.386 19.386 18.880 0.506 RESID 84 (A): H 8.494 8.494 7.912 0.582 RESID 85 (R): N 119.720 119.720 117.534 2.186 RESID 85 (R): HA 4.269 4.269 4.400 -0.131 RESID 85 (R): C 175.930 175.930 174.405 1.525 RESID 85 (R): CA 56.146 56.146 56.006 0.140 RESID 85 (R): CB 30.844 30.844 32.592 -1.748 RESID 85 (R): H 8.338 8.338 7.826 0.512 RESID 86 (N): N 119.902 119.902 123.099 -3.197 RESID 86 (N): HA 4.784 4.784 4.874 -0.090 RESID 86 (N): C 175.451 175.451 174.705 0.746 RESID 86 (N): CA 53.418 53.418 52.553 0.865 RESID 86 (N): CB 38.821 38.821 39.285 -0.464 RESID 86 (N): H 8.514 8.514 8.529 -0.015 RESID 87 (T): N 114.204 114.204 114.237 -0.033 RESID 87 (T): HA 4.306 4.306 4.511 -0.205 RESID 87 (T): C 174.492 174.492 174.986 -0.494 RESID 87 (T): CA 62.025 62.025 61.673 0.352 RESID 87 (T): CB 69.679 69.679 69.831 -0.151 RESID 87 (T): H 8.131 8.131 7.991 0.140 RESID 88 (S): N 117.855 117.855 115.534 2.321 RESID 88 (S): HA 4.498 4.498 4.554 -0.056 RESID 88 (S): C 174.238 174.238 175.940 -1.702 RESID 88 (S): CA 58.503 58.503 57.938 0.565 RESID 88 (S): CB 63.837 63.837 64.229 -0.392 RESID 88 (S): H 8.310 8.310 8.414 -0.104 RESID 89 (L): N 124.161 124.161 121.506 2.655 RESID 89 (L): HA 4.376 4.376 4.404 -0.028 RESID 89 (L): C 176.159 176.159 177.883 -1.724 RESID 89 (L): CA 55.251 55.251 57.242 -1.991 RESID 89 (L): CB 42.462 42.462 41.703 0.759 RESID 89 (L): H 8.266 8.266 8.668 -0.402 N HA C CA CB H RESID 3 (T): ----- 0.355 -1.543 -1.214 1.210 ----- RESID 4 (Q): 1.800 -0.137 0.240 0.884 -1.663 0.557 RESID 5 (D): -0.181 -0.365 0.242 1.053 -0.825 -0.364 RESID 6 (I): 2.322 0.033 -0.476 0.127 0.990 -0.023 RESID 7 (R): -0.629 0.302 -1.029 0.045 0.373 -0.081 RESID 8 (L): 4.178 -0.235 -0.217 0.497 1.472 0.093 RESID 9 (W): 3.463 0.369 0.412 3.594 0.872 -0.032 RESID 10 (V): 1.947 0.133 -2.102 0.147 1.812 0.602 RESID 11 (S): 3.439 -0.481 ----- 4.407 0.801 0.084 RESID 12 (V): -1.935 -0.388 -0.132 -0.219 -2.036 -0.682 RESID 13 (E): 2.263 -0.481 ----- 0.438 -1.301 -0.271 RESID 14 (D): 6.341 0.058 0.109 0.383 0.129 1.455 RESID 15 (A): -1.154 0.132 -0.320 -0.404 -0.562 0.081 RESID 16 (Q): 1.301 -0.020 -1.275 -0.056 -0.374 0.130 RESID 17 (M): -1.911 -0.113 ----- 0.774 -0.720 0.145 RESID 18 (H): ----- -0.189 -1.184 0.230 ----- ----- RESID 19 (T): 8.402 0.273 0.034 0.279 1.466 0.896 RESID 20 (V): -0.640 -0.206 -0.476 0.471 -0.198 -0.478 RESID 21 (T): -2.173 -0.149 0.874 -0.742 0.533 -0.027 RESID 22 (I): 0.491 -0.182 -0.564 0.555 1.054 0.151 RESID 23 (W): -3.374 -0.040 0.680 -0.486 -0.224 -0.674 RESID 24 (L): -0.950 -0.018 -0.121 -0.562 1.511 -0.295 RESID 25 (T): -0.287 -0.455 0.395 0.876 -0.872 0.343 RESID 26 (V): -3.594 -0.047 -0.316 -0.825 0.026 -0.046 RESID 27 (R): -0.399 0.262 1.283 0.037 3.255 -1.022 RESID 28 (P): ----- -0.228 -2.838 -0.511 0.134 ----- RESID 29 (D): -4.989 0.119 -1.243 -2.462 -1.141 -0.413 RESID 30 (M): 1.788 0.118 0.119 -0.532 0.949 -0.110 RESID 31 (T): -6.397 0.190 0.849 -2.291 0.476 0.097 RESID 32 (V): -3.665 -0.019 0.646 -0.383 0.305 -0.847 RESID 33 (A): 0.191 -0.265 0.261 0.606 0.026 0.294 RESID 34 (S): 0.154 0.157 0.509 0.452 0.775 -0.120 RESID 35 (L): 4.380 -0.012 0.006 1.065 0.704 -0.118 RESID 36 (K): -1.392 1.111 2.429 -1.408 1.970 0.143 RESID 37 (D): -0.123 0.145 -0.663 0.260 -0.018 -0.620 RESID 38 (M): 3.585 0.070 -0.445 -0.246 0.950 0.129 RESID 39 (V): -2.518 0.177 0.681 -0.832 0.248 0.680 RESID 40 (F): 2.476 -0.155 0.807 -0.632 -0.450 0.753 RESID 41 (L): 2.476 0.079 0.608 0.586 0.402 0.118 RESID 42 (D): -1.664 0.200 0.298 0.129 0.110 -0.574 RESID 43 (Y): -0.073 -0.442 -0.053 1.436 0.574 0.018 RESID 44 (G): -0.113 ----- -0.359 -0.077 ----- -0.578 RESID 45 (F): -2.853 0.481 -2.589 -3.334 -1.006 -1.581 RESID 46 (P): ----- -0.273 ----- ----- ----- ----- RESID 47 (P): ----- -0.114 0.194 1.367 1.049 ----- RESID 48 (V): -5.837 0.181 -0.471 -0.684 0.147 -0.147 RESID 49 (L): -0.331 0.159 -0.781 -1.020 -1.227 0.229 RESID 50 (Q): -1.545 -0.300 ----- 1.223 3.639 -0.038 RESID 52 (W): ----- -1.045 -1.230 -0.206 -2.673 ----- RESID 53 (V): 2.261 -0.840 -0.544 -4.094 -0.991 -1.018 RESID 54 (I): -1.165 0.117 ----- 0.863 -1.314 -0.504 RESID 55 (G): ----- ----- 0.145 0.415 ----- ----- RESID 56 (Q): -5.362 -0.571 0.796 3.041 -0.154 0.882 RESID 57 (R): -1.590 1.246 1.115 -0.661 -0.814 0.601 RESID 58 (L): -9.709 -0.643 ----- ----- ----- 0.621 RESID 59 (A): -10.102 0.104 ----- -0.635 0.905 -0.642 RESID 60 (R): -4.527 -0.075 2.437 0.259 -2.515 -0.472 RESID 61 (D): -7.308 -0.118 -0.180 0.859 0.495 -0.665 RESID 62 (Q): -3.531 0.431 0.571 -1.349 -0.651 0.093 RESID 63 (E): 1.192 0.387 -0.066 -0.922 0.643 0.473 RESID 64 (T): -8.611 0.459 1.917 -3.071 2.551 -0.005 RESID 65 (L): -2.934 0.095 1.885 0.388 -1.945 -0.683 RESID 66 (H): 1.919 0.022 2.638 0.580 0.959 0.627 RESID 67 (S): 3.232 0.131 -1.175 0.842 -0.376 -0.135 RESID 68 (H): 2.150 0.087 -1.441 -0.468 0.328 -0.644 RESID 69 (G): 1.244 ----- -0.313 0.948 ----- 0.224 RESID 70 (V): -0.494 -0.124 -1.578 1.780 1.224 -1.034 RESID 71 (R): -2.528 0.142 -1.484 -1.893 3.817 0.920 RESID 72 (Q): 5.773 0.317 -0.004 0.571 1.468 0.034 RESID 73 (N): -1.249 0.252 0.813 0.641 0.178 0.336 RESID 74 (G): 1.556 ----- 0.948 0.923 ----- 1.451 RESID 75 (D): -0.252 0.387 -0.593 1.133 -0.085 0.263 RESID 76 (S): -4.966 0.583 1.243 0.474 1.296 0.087 RESID 77 (A): -2.073 -0.299 -1.164 0.992 1.179 -0.500 RESID 78 (Y): -0.463 -0.528 -1.002 0.794 -1.425 -0.869 RESID 79 (L): -3.766 -1.151 -1.045 -0.129 -2.978 -1.161 RESID 80 (Y): -1.512 ----- ----- 0.201 -3.983 -0.427 RESID 81 (L): ----- -0.145 ----- 0.002 -3.127 ----- RESID 82 (L): 4.515 -0.175 -0.892 0.501 -1.270 0.733 RESID 83 (S): -2.168 0.118 -1.019 -1.368 1.155 -0.269 RESID 84 (A): 0.969 0.169 -0.270 -1.688 0.506 0.582 RESID 85 (R): 2.186 -0.131 1.525 0.140 -1.748 0.512 RESID 86 (N): -3.197 -0.090 0.746 0.865 -0.464 -0.015 RESID 87 (T): -0.033 -0.205 -0.494 0.352 -0.151 0.140 RESID 88 (S): 2.321 -0.056 -1.702 0.565 -0.392 -0.104 RESID 89 (L): 2.655 -0.028 -1.724 -1.991 0.759 -0.402 DATA CS_STAT_INFO N RMS: 3.512 ppm Count: 78 Average Difference: 0.555 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 90 Average Difference: -0.025 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 76 Average Difference: 0.114 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 85 Average Difference: 0.000 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 80 Average Difference: -0.084 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 78 Average Difference: 0.040 +/- 0.576 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.289 0.165 RESID 2 (P): CA 62.487 62.487 64.203 -1.716 RESID 2 (P): CB 32.601 32.601 31.857 0.744 RESID 3 (T): HA 4.371 4.371 4.434 -0.063 RESID 3 (T): C 173.814 173.814 173.200 0.614 RESID 3 (T): CA 62.259 62.259 61.716 0.543 RESID 3 (T): CB 69.831 69.831 70.237 -0.407 RESID 4 (Q): N 122.555 122.555 123.754 -1.199 RESID 4 (Q): HA 4.387 4.387 4.512 -0.125 RESID 4 (Q): C 174.673 174.673 174.903 -0.230 RESID 4 (Q): CA 55.794 55.794 54.832 0.962 RESID 4 (Q): CB 30.059 30.059 31.414 -1.355 RESID 4 (Q): H 8.496 8.496 8.467 0.029 RESID 5 (D): N 120.261 120.261 120.744 -0.483 RESID 5 (D): HA 4.838 4.838 4.658 0.180 RESID 5 (D): C 176.245 176.245 176.614 -0.369 RESID 5 (D): CA 54.537 54.537 54.340 0.197 RESID 5 (D): CB 41.754 41.754 41.565 0.189 RESID 5 (D): H 7.927 7.927 8.362 -0.435 RESID 6 (I): N 118.229 118.229 115.736 2.493 RESID 6 (I): HA 4.675 4.675 4.729 -0.054 RESID 6 (I): C 174.352 174.352 174.526 -0.174 RESID 6 (I): CA 59.262 59.262 59.192 0.070 RESID 6 (I): CB 42.503 42.503 41.986 0.517 RESID 6 (I): H 9.113 9.113 9.013 0.100 RESID 7 (R): N 123.019 123.019 121.084 1.935 RESID 7 (R): HA 5.082 5.082 5.375 -0.293 RESID 7 (R): C 173.889 173.889 175.100 -1.211 RESID 7 (R): CA 54.860 54.860 55.110 -0.250 RESID 7 (R): CB 30.423 30.423 31.567 -1.144 RESID 7 (R): H 8.704 8.704 8.590 0.114 RESID 8 (L): N 130.483 130.483 125.433 5.050 RESID 8 (L): HA 4.742 4.742 4.785 -0.043 RESID 8 (L): C 174.510 174.510 174.706 -0.196 RESID 8 (L): CA 53.539 53.539 53.288 0.252 RESID 8 (L): CB 47.099 47.099 45.623 1.476 RESID 8 (L): H 9.566 9.566 9.349 0.217 RESID 9 (W): N 130.399 130.399 127.296 3.103 RESID 9 (W): HA 5.181 5.181 5.086 0.095 RESID 9 (W): C 175.670 175.670 175.707 -0.037 RESID 9 (W): CA 57.128 57.128 54.034 3.094 RESID 9 (W): CB 30.960 30.960 29.719 1.241 RESID 9 (W): H 8.821 8.821 9.066 -0.245 RESID 10 (V): N 125.037 125.037 123.631 1.406 RESID 10 (V): HA 4.604 4.604 4.330 0.274 RESID 10 (V): C 173.167 173.167 175.190 -2.023 RESID 10 (V): CA 60.422 60.422 60.725 -0.303 RESID 10 (V): CB 34.287 34.287 33.986 0.301 RESID 10 (V): H 9.731 9.731 9.108 0.623 RESID 11 (S): N 126.607 126.607 123.848 2.759 RESID 11 (S): HA 3.758 3.758 4.836 -1.078 RESID 11 (S): CA 62.299 62.299 58.387 3.912 RESID 11 (S): CB 62.682 62.682 63.289 -0.607 RESID 11 (S): H 9.211 9.211 9.162 0.049 RESID 12 (V): N 125.021 125.021 125.773 -0.752 RESID 12 (V): HA 4.517 4.517 4.836 -0.319 RESID 12 (V): C 174.817 174.817 174.931 -0.114 RESID 12 (V): CA 60.614 60.614 60.710 -0.096 RESID 12 (V): CB 32.316 32.316 34.011 -1.694 RESID 12 (V): H 8.465 8.465 9.240 -0.775 RESID 13 (E): N 129.436 129.436 127.956 1.480 RESID 13 (E): HA 4.972 4.972 5.151 -0.179 RESID 13 (E): CA 54.600 54.600 54.733 -0.133 RESID 13 (E): CB 32.428 32.428 32.102 0.326 RESID 13 (E): H 8.650 8.650 9.221 -0.571 RESID 14 (D): N 129.228 129.228 125.966 3.262 RESID 14 (D): HA 4.648 4.648 4.644 0.004 RESID 14 (D): C 177.187 177.187 177.172 0.015 RESID 14 (D): CA 52.532 52.532 53.574 -1.042 RESID 14 (D): CB 41.526 41.526 43.020 -1.494 RESID 14 (D): H 10.531 10.531 9.247 1.284 RESID 15 (A): N 118.952 118.952 129.645 -10.693 RESID 15 (A): HA 4.228 4.228 4.143 0.085 RESID 15 (A): C 178.364 178.364 178.421 -0.057 RESID 15 (A): CA 54.174 54.174 54.497 -0.323 RESID 15 (A): CB 18.177 18.177 18.718 -0.541 RESID 15 (A): H 8.382 8.382 8.418 -0.036 RESID 16 (Q): N 116.834 116.834 116.231 0.603 RESID 16 (Q): HA 4.334 4.334 4.003 0.331 RESID 16 (Q): C 174.890 174.890 175.506 -0.616 RESID 16 (Q): CA 55.586 55.586 55.354 0.232 RESID 16 (Q): CB 28.352 28.352 28.114 0.238 RESID 16 (Q): H 8.142 8.142 7.699 0.443 RESID 17 (M): N 112.753 112.753 112.068 0.685 RESID 17 (M): HA 3.909 3.909 4.057 -0.148 RESID 17 (M): CA 57.314 57.314 56.107 1.207 RESID 17 (M): CB 29.175 29.175 28.927 0.248 RESID 17 (M): H 8.247 8.247 8.055 0.192 RESID 18 (H): HA 4.390 4.390 4.830 -0.440 RESID 18 (H): C 173.239 173.239 174.542 -1.303 RESID 18 (H): CA 56.570 56.570 54.074 2.497 RESID 19 (T): N 129.632 129.632 122.095 7.537 RESID 19 (T): HA 5.545 5.545 4.905 0.640 RESID 19 (T): C 174.341 174.341 173.805 0.536 RESID 19 (T): CA 60.832 60.832 62.425 -1.593 RESID 19 (T): CB 71.028 71.028 69.461 1.567 RESID 19 (T): H 9.109 9.109 8.730 0.379 RESID 20 (V): N 121.665 121.665 126.756 -5.091 RESID 20 (V): HA 4.501 4.501 4.431 0.070 RESID 20 (V): C 173.602 173.602 174.768 -1.166 RESID 20 (V): CA 60.248 60.248 59.971 0.277 RESID 20 (V): CB 35.361 35.361 35.412 -0.051 RESID 20 (V): H 8.558 8.558 9.159 -0.601 RESID 21 (T): N 116.545 116.545 119.902 -3.357 RESID 21 (T): HA 5.091 5.091 4.944 0.147 RESID 21 (T): C 174.320 174.320 173.503 0.817 RESID 21 (T): CA 60.221 60.221 61.759 -1.538 RESID 21 (T): CB 70.340 70.340 69.161 1.179 RESID 21 (T): H 8.095 8.095 8.152 -0.057 RESID 22 (I): N 120.515 120.515 120.501 0.014 RESID 22 (I): HA 4.565 4.565 4.536 0.029 RESID 22 (I): C 172.820 172.820 173.372 -0.552 RESID 22 (I): CA 59.696 59.696 59.316 0.380 RESID 22 (I): CB 42.401 42.401 40.978 1.423 RESID 22 (I): H 8.785 8.785 8.825 -0.040 RESID 23 (W): N 119.389 119.389 122.586 -3.197 RESID 23 (W): HA 5.556 5.556 5.462 0.094 RESID 23 (W): C 176.322 176.322 175.648 0.674 RESID 23 (W): CA 55.849 55.849 55.740 0.109 RESID 23 (W): CB 31.442 31.442 30.901 0.541 RESID 23 (W): H 8.222 8.222 8.344 -0.122 RESID 24 (L): N 122.032 122.032 123.822 -1.790 RESID 24 (L): HA 4.970 4.970 5.021 -0.051 RESID 24 (L): C 176.063 176.063 176.006 0.057 RESID 24 (L): CA 52.922 52.922 53.763 -0.841 RESID 24 (L): CB 46.630 46.630 45.477 1.153 RESID 24 (L): H 9.252 9.252 9.352 -0.100 RESID 25 (T): N 120.424 120.424 120.305 0.119 RESID 25 (T): HA 5.075 5.075 5.509 -0.434 RESID 25 (T): C 174.406 174.406 174.218 0.188 RESID 25 (T): CA 62.746 62.746 61.244 1.502 RESID 25 (T): CB 68.515 68.515 68.973 -0.458 RESID 25 (T): H 8.872 8.872 8.505 0.367 RESID 26 (V): N 118.229 118.229 118.871 -0.642 RESID 26 (V): HA 4.737 4.737 4.882 -0.145 RESID 26 (V): C 173.368 173.368 173.762 -0.394 RESID 26 (V): CA 58.056 58.056 58.943 -0.887 RESID 26 (V): CB 35.815 35.815 35.055 0.760 RESID 26 (V): H 9.122 9.122 9.215 -0.093 RESID 27 (R): N 116.527 116.527 117.331 -0.804 RESID 27 (R): HA 5.149 5.149 4.969 0.180 RESID 27 (R): C 176.077 176.077 175.154 0.923 RESID 27 (R): CA 52.857 52.857 52.383 0.474 RESID 27 (R): CB 32.823 32.823 29.384 3.439 RESID 27 (R): H 7.222 7.222 8.162 -0.940 RESID 28 (P): HA 4.151 4.151 4.410 -0.259 RESID 28 (P): C 175.257 175.257 177.584 -2.327 RESID 28 (P): CA 65.025 65.025 65.769 -0.744 RESID 28 (P): CB 32.056 32.056 31.716 0.340 RESID 29 (D): N 111.072 111.072 116.081 -5.009 RESID 29 (D): HA 4.553 4.553 4.404 0.149 RESID 29 (D): C 175.709 175.709 176.399 -0.690 RESID 29 (D): CA 53.505 53.505 55.448 -1.943 RESID 29 (D): CB 39.647 39.647 40.576 -0.929 RESID 29 (D): H 8.088 8.088 8.493 -0.405 RESID 30 (M): N 120.062 120.062 119.173 0.889 RESID 30 (M): HA 4.382 4.382 4.214 0.168 RESID 30 (M): C 175.622 175.622 175.938 -0.316 RESID 30 (M): CA 56.377 56.377 57.254 -0.877 RESID 30 (M): CB 34.624 34.624 33.426 1.198 RESID 30 (M): H 7.624 7.624 7.889 -0.265 RESID 31 (T): N 111.012 111.012 117.397 -6.385 RESID 31 (T): HA 4.786 4.786 4.705 0.081 RESID 31 (T): C 176.588 176.588 176.234 0.354 RESID 31 (T): CA 59.943 59.943 62.102 -2.159 RESID 31 (T): CB 70.983 70.983 70.410 0.573 RESID 31 (T): H 8.215 8.215 8.065 0.150 RESID 32 (V): N 123.255 123.255 125.502 -2.247 RESID 32 (V): HA 3.225 3.225 3.377 -0.152 RESID 32 (V): C 177.968 177.968 177.332 0.636 RESID 32 (V): CA 65.999 65.999 66.625 -0.626 RESID 32 (V): CB 30.713 30.713 31.007 -0.294 RESID 32 (V): H 8.297 8.297 9.308 -1.011 RESID 33 (A): N 122.978 122.978 122.247 0.731 RESID 33 (A): HA 3.882 3.882 3.873 0.009 RESID 33 (A): C 180.224 180.224 179.879 0.345 RESID 33 (A): CA 56.008 56.008 55.215 0.793 RESID 33 (A): CB 18.111 18.111 18.244 -0.133 RESID 33 (A): H 9.131 9.131 8.732 0.399 RESID 34 (S): N 115.295 115.295 113.973 1.322 RESID 34 (S): HA 4.293 4.293 4.119 0.174 RESID 34 (S): C 177.116 177.116 176.651 0.465 RESID 34 (S): CA 62.234 62.234 62.130 0.104 RESID 34 (S): CB 63.411 63.411 62.603 0.808 RESID 34 (S): H 7.871 7.871 8.351 -0.479 RESID 35 (L): N 128.157 128.157 122.546 5.611 RESID 35 (L): HA 3.993 3.993 4.039 -0.046 RESID 35 (L): C 177.717 177.717 178.687 -0.970 RESID 35 (L): CA 58.471 58.471 57.937 0.534 RESID 35 (L): CB 42.070 42.070 41.483 0.587 RESID 35 (L): H 8.162 8.162 7.700 0.462 RESID 36 (K): N 117.875 117.875 119.390 -1.515 RESID 36 (K): HA 5.033 5.033 4.076 0.957 RESID 36 (K): C 181.061 181.061 179.031 2.030 RESID 36 (K): CA 58.738 58.738 60.242 -1.504 RESID 36 (K): CB 34.115 34.115 31.896 2.219 RESID 36 (K): H 8.632 8.632 7.835 0.797 RESID 37 (D): N 119.795 119.795 120.619 -0.824 RESID 37 (D): HA 4.648 4.648 4.472 0.176 RESID 37 (D): C 178.132 178.132 178.574 -0.442 RESID 37 (D): CA 57.836 57.836 57.617 0.219 RESID 37 (D): CB 40.913 40.913 40.841 0.072 RESID 37 (D): H 7.717 7.717 7.848 -0.131 RESID 38 (M): N 121.795 121.795 118.860 2.935 RESID 38 (M): HA 4.155 4.155 4.110 0.045 RESID 38 (M): C 178.173 178.173 178.741 -0.568 RESID 38 (M): CA 59.353 59.353 59.542 -0.189 RESID 38 (M): CB 33.482 33.482 32.520 0.962 RESID 38 (M): H 8.140 8.140 7.750 0.390 RESID 39 (V): N 117.909 117.909 120.284 -2.375 RESID 39 (V): HA 4.004 4.004 3.904 0.100 RESID 39 (V): C 178.553 178.553 178.267 0.286 RESID 39 (V): CA 66.942 66.942 66.293 0.649 RESID 39 (V): CB 31.586 31.586 30.694 0.892 RESID 39 (V): H 8.572 8.572 8.822 -0.250 RESID 40 (F): N 123.823 123.823 121.653 2.170 RESID 40 (F): HA 4.557 4.557 4.544 0.013 RESID 40 (F): C 178.491 178.491 177.915 0.576 RESID 40 (F): CA 60.294 60.294 61.911 -1.617 RESID 40 (F): CB 38.633 38.633 39.075 -0.442 RESID 40 (F): H 8.707 8.707 8.393 0.314 RESID 41 (L): N 121.596 121.596 119.763 1.833 RESID 41 (L): HA 3.604 3.604 3.694 -0.090 RESID 41 (L): C 178.955 178.955 178.270 0.685 RESID 41 (L): CA 58.016 58.016 57.591 0.425 RESID 41 (L): CB 41.634 41.634 41.562 0.072 RESID 41 (L): H 8.159 8.159 8.541 -0.382 RESID 42 (D): N 116.260 116.260 118.821 -2.561 RESID 42 (D): HA 4.382 4.382 4.247 0.135 RESID 42 (D): C 177.471 177.471 177.350 0.121 RESID 42 (D): CA 56.430 56.430 56.365 0.065 RESID 42 (D): CB 41.607 41.607 41.168 0.439 RESID 42 (D): H 8.026 8.026 8.561 -0.535 RESID 43 (Y): N 114.787 114.787 115.314 -0.527 RESID 43 (Y): HA 4.225 4.225 4.678 -0.453 RESID 43 (Y): C 176.379 176.379 175.878 0.501 RESID 43 (Y): CA 58.827 58.827 57.812 1.015 RESID 43 (Y): CB 39.759 39.759 38.769 0.990 RESID 43 (Y): H 8.282 8.282 8.098 0.184 RESID 44 (G): N 107.866 107.866 108.525 -0.659 RESID 44 (G): C 174.338 174.338 175.031 -0.693 RESID 44 (G): CA 45.762 45.762 45.565 0.197 RESID 44 (G): H 7.826 7.826 7.904 -0.078 RESID 45 (F): N 119.343 119.343 121.531 -2.188 RESID 45 (F): HA 5.388 5.388 4.653 0.735 RESID 45 (F): C 172.635 172.635 174.664 -2.029 RESID 45 (F): CA 51.988 51.988 55.124 -3.136 RESID 45 (F): CB 37.800 37.800 38.746 -0.946 RESID 45 (F): H 6.212 6.212 7.710 -1.498 RESID 46 (P): HA 4.212 4.212 4.740 -0.528 RESID 47 (P): HA 4.176 4.176 4.319 -0.143 RESID 47 (P): C 178.700 178.700 178.702 -0.002 RESID 47 (P): CA 66.726 66.726 65.235 1.491 RESID 47 (P): CB 32.743 32.743 31.745 0.998 RESID 48 (V): N 111.371 111.371 116.859 -5.488 RESID 48 (V): HA 4.082 4.082 3.852 0.230 RESID 48 (V): C 175.948 175.948 176.413 -0.465 RESID 48 (V): CA 63.796 63.796 65.107 -1.311 RESID 48 (V): CB 31.501 31.501 31.643 -0.142 RESID 48 (V): H 7.862 7.862 7.883 -0.021 RESID 49 (L): N 117.787 117.787 119.438 -1.651 RESID 49 (L): HA 4.517 4.517 4.429 0.088 RESID 49 (L): C 175.490 175.490 177.363 -1.873 RESID 49 (L): CA 53.901 53.901 54.596 -0.695 RESID 49 (L): CB 40.992 40.992 41.893 -0.901 RESID 49 (L): H 7.648 7.648 7.538 0.110 RESID 50 (Q): N 117.064 117.064 120.826 -3.762 RESID 50 (Q): HA 4.170 4.170 4.330 -0.160 RESID 50 (Q): CA 56.010 56.010 55.749 0.261 RESID 50 (Q): CB 31.370 31.370 26.794 4.576 RESID 50 (Q): H 7.376 7.376 7.993 -0.617 RESID 52 (W): HA 4.353 4.353 4.853 -0.500 RESID 52 (W): C 174.868 174.868 176.825 -1.957 RESID 52 (W): CA 56.727 56.727 58.242 -1.515 RESID 52 (W): CB 28.934 28.934 30.181 -1.247 RESID 53 (V): N 126.326 126.326 124.440 1.886 RESID 53 (V): HA 3.677 3.677 4.480 -0.803 RESID 53 (V): C 173.943 173.943 174.379 -0.436 RESID 53 (V): CA 57.070 57.070 61.493 -4.423 RESID 53 (V): CB 34.037 34.037 33.397 0.640 RESID 53 (V): H 8.525 8.525 9.480 -0.955 RESID 54 (I): N 122.310 122.310 126.331 -4.021 RESID 54 (I): HA 4.654 4.654 4.482 0.172 RESID 54 (I): CA 60.762 60.762 59.297 1.465 RESID 54 (I): CB 41.000 41.000 39.514 1.486 RESID 54 (I): H 8.006 8.006 8.483 -0.477 RESID 55 (G): C 175.471 175.471 175.784 -0.313 RESID 55 (G): CA 48.013 48.013 46.830 1.183 RESID 56 (Q): N 111.690 111.690 118.412 -6.722 RESID 56 (Q): HA 3.927 3.927 4.168 -0.241 RESID 56 (Q): C 175.683 175.683 176.115 -0.432 RESID 56 (Q): CA 57.041 57.041 57.735 -0.694 RESID 56 (Q): CB 28.691 28.691 28.961 -0.270 RESID 56 (Q): H 8.972 8.972 8.478 0.494 RESID 57 (R): N 120.629 120.629 116.505 4.124 RESID 57 (R): HA 4.506 4.506 4.449 0.057 RESID 57 (R): C 175.232 175.232 173.836 1.396 RESID 57 (R): CA 55.676 55.676 54.697 0.979 RESID 57 (R): CB 29.239 29.239 32.609 -3.370 RESID 57 (R): H 8.505 8.505 7.741 0.764 RESID 58 (L): N 114.814 114.814 119.935 -5.121 RESID 58 (L): HA 3.767 3.767 4.420 -0.653 RESID 58 (L): H 8.371 8.371 8.351 0.020 RESID 59 (A): N 115.826 115.826 125.441 -9.615 RESID 59 (A): HA 4.302 4.302 4.169 0.133 RESID 59 (A): CA 52.526 52.526 51.977 0.549 RESID 59 (A): CB 18.074 18.074 17.207 0.867 RESID 59 (A): H 7.955 7.955 8.647 -0.692 RESID 60 (R): N 115.166 115.166 121.293 -6.127 RESID 60 (R): HA 4.507 4.507 4.244 0.263 RESID 60 (R): C 178.429 178.429 176.370 2.059 RESID 60 (R): CA 55.323 55.323 56.447 -1.124 RESID 60 (R): CB 29.089 29.089 31.096 -2.007 RESID 60 (R): H 7.917 7.917 8.178 -0.261 RESID 61 (D): N 119.389 119.389 123.835 -4.446 RESID 61 (D): HA 4.214 4.214 4.282 -0.068 RESID 61 (D): C 176.880 176.880 177.827 -0.947 RESID 61 (D): CA 57.979 57.979 58.244 -0.265 RESID 61 (D): CB 41.514 41.514 40.766 0.748 RESID 61 (D): H 8.309 8.309 8.670 -0.361 RESID 62 (Q): N 113.090 113.090 117.223 -4.133 RESID 62 (Q): HA 4.465 4.465 4.109 0.356 RESID 62 (Q): C 176.397 176.397 176.858 -0.461 RESID 62 (Q): CA 56.350 56.350 57.797 -1.447 RESID 62 (Q): CB 28.096 28.096 28.334 -0.238 RESID 62 (Q): H 8.611 8.611 8.350 0.261 RESID 63 (E): N 119.851 119.851 118.176 1.675 RESID 63 (E): HA 4.557 4.557 4.106 0.451 RESID 63 (E): C 176.236 176.236 176.368 -0.132 RESID 63 (E): CA 55.369 55.369 57.551 -2.182 RESID 63 (E): CB 31.040 31.040 29.697 1.343 RESID 63 (E): H 7.885 7.885 8.016 -0.131 RESID 64 (T): N 108.125 108.125 114.667 -6.542 RESID 64 (T): HA 4.988 4.988 4.948 0.040 RESID 64 (T): C 178.372 178.372 177.018 1.354 RESID 64 (T): CA 59.940 59.940 61.372 -1.432 RESID 64 (T): CB 71.802 71.802 70.295 1.507 RESID 64 (T): H 8.368 8.368 8.743 -0.375 RESID 65 (L): N 122.800 122.800 122.674 0.126 RESID 65 (L): HA 3.943 3.943 4.081 -0.138 RESID 65 (L): C 180.730 180.730 178.784 1.946 RESID 65 (L): CA 58.964 58.964 58.468 0.496 RESID 65 (L): CB 39.337 39.337 41.225 -1.888 RESID 65 (L): H 8.679 8.679 9.320 -0.641 RESID 66 (H): N 121.587 121.587 120.171 1.416 RESID 66 (H): HA 4.392 4.392 4.447 -0.055 RESID 66 (H): C 179.970 179.970 177.711 2.259 RESID 66 (H): CA 60.281 60.281 60.276 0.005 RESID 66 (H): CB 30.891 30.891 30.044 0.847 RESID 66 (H): H 9.432 9.432 8.923 0.509 RESID 67 (S): N 117.711 117.711 114.435 3.276 RESID 67 (S): HA 4.226 4.226 4.101 0.125 RESID 67 (S): C 175.051 175.051 175.808 -0.757 RESID 67 (S): CA 61.625 61.625 61.360 0.265 RESID 67 (S): CB 62.901 62.901 62.458 0.443 RESID 67 (S): H 8.211 8.211 8.482 -0.271 RESID 68 (H): N 119.139 119.139 120.141 -1.002 RESID 68 (H): HA 4.658 4.658 4.379 0.279 RESID 68 (H): C 174.308 174.308 176.260 -1.952 RESID 68 (H): CA 56.928 56.928 57.307 -0.379 RESID 68 (H): CB 30.638 30.638 30.174 0.464 RESID 68 (H): H 7.607 7.607 7.996 -0.389 RESID 69 (G): N 106.147 106.147 105.380 0.767 RESID 69 (G): C 173.849 173.849 173.599 0.250 RESID 69 (G): CA 45.692 45.692 44.339 1.353 RESID 69 (G): H 7.894 7.894 7.813 0.081 RESID 70 (V): N 121.814 121.814 122.137 -0.323 RESID 70 (V): HA 3.980 3.980 4.122 -0.142 RESID 70 (V): C 174.721 174.721 175.845 -1.124 RESID 70 (V): CA 63.533 63.533 61.456 2.077 RESID 70 (V): CB 30.386 30.386 29.337 1.050 RESID 70 (V): H 7.384 7.384 8.115 -0.731 RESID 71 (R): N 123.713 123.713 125.443 -1.730 RESID 71 (R): HA 4.575 4.575 4.652 -0.077 RESID 71 (R): C 175.249 175.249 176.137 -0.888 RESID 71 (R): CA 56.102 56.102 55.144 0.958 RESID 71 (R): CB 35.020 35.020 31.448 3.572 RESID 71 (R): H 9.319 9.319 9.564 -0.245 RESID 72 (Q): N 119.592 119.592 115.934 3.658 RESID 72 (Q): HA 4.832 4.832 4.395 0.437 RESID 72 (Q): C 173.470 173.470 173.365 0.105 RESID 72 (Q): CA 54.329 54.329 54.137 0.192 RESID 72 (Q): CB 32.503 32.503 30.299 2.204 RESID 72 (Q): H 8.935 8.935 8.402 0.533 RESID 73 (N): N 118.123 118.123 118.743 -0.620 RESID 73 (N): HA 4.862 4.862 4.613 0.249 RESID 73 (N): C 177.428 177.428 176.363 1.065 RESID 73 (N): CA 54.541 54.541 53.496 1.045 RESID 73 (N): CB 38.640 38.640 38.699 -0.059 RESID 73 (N): H 8.744 8.744 8.190 0.554 RESID 74 (G): N 111.694 111.694 108.680 3.014 RESID 74 (G): C 174.666 174.666 173.070 1.596 RESID 74 (G): CA 45.472 45.472 44.397 1.075 RESID 74 (G): H 9.779 9.779 8.557 1.222 RESID 75 (D): N 122.267 122.267 120.712 1.555 RESID 75 (D): HA 4.884 4.884 4.604 0.280 RESID 75 (D): C 173.996 173.996 174.940 -0.944 RESID 75 (D): CA 56.140 56.140 54.058 2.082 RESID 75 (D): CB 41.715 41.715 42.003 -0.288 RESID 75 (D): H 7.923 7.923 7.126 0.797 RESID 76 (S): N 111.974 111.974 112.993 -1.019 RESID 76 (S): HA 5.922 5.922 5.789 0.133 RESID 76 (S): C 174.149 174.149 173.079 1.070 RESID 76 (S): CA 57.643 57.643 57.010 0.633 RESID 76 (S): CB 67.833 67.833 67.400 0.433 RESID 76 (S): H 8.229 8.229 8.300 -0.071 RESID 77 (A): N 121.293 121.293 121.803 -0.510 RESID 77 (A): HA 4.801 4.801 4.835 -0.034 RESID 77 (A): C 173.571 173.571 174.691 -1.120 RESID 77 (A): CA 51.411 51.411 51.752 -0.341 RESID 77 (A): CB 24.258 24.258 22.941 1.317 RESID 77 (A): H 8.672 8.672 9.063 -0.391 RESID 78 (Y): N 119.415 119.415 120.450 -1.035 RESID 78 (Y): HA 4.735 4.735 5.016 -0.281 RESID 78 (Y): C 172.382 172.382 173.085 -0.703 RESID 78 (Y): CA 57.602 57.602 57.405 0.197 RESID 78 (Y): CB 41.018 41.018 42.398 -1.380 RESID 78 (Y): H 8.521 8.521 8.294 0.227 RESID 79 (L): N 125.101 125.101 128.331 -3.230 RESID 79 (L): HA 4.030 4.030 4.849 -0.819 RESID 79 (L): C 173.140 173.140 173.757 -0.617 RESID 79 (L): CA 52.541 52.541 52.872 -0.331 RESID 79 (L): CB 42.280 42.280 45.994 -3.714 RESID 79 (L): H 8.218 8.218 9.054 -0.836 RESID 80 (Y): N 126.713 126.713 128.124 -1.411 RESID 80 (Y): CA 56.561 56.561 55.294 1.267 RESID 80 (Y): CB 37.303 37.303 40.663 -3.360 RESID 80 (Y): H 9.016 9.016 9.305 -0.289 RESID 81 (L): HA 4.982 4.982 4.487 0.495 RESID 81 (L): CA 52.500 52.500 52.522 -0.022 RESID 81 (L): CB 41.961 41.961 44.915 -2.954 RESID 82 (L): N 124.459 124.459 124.328 0.131 RESID 82 (L): HA 4.354 4.354 4.093 0.261 RESID 82 (L): C 176.500 176.500 177.435 -0.935 RESID 82 (L): CA 53.904 53.904 54.267 -0.363 RESID 82 (L): CB 42.758 42.758 42.756 0.002 RESID 82 (L): H 8.898 8.898 8.259 0.639 RESID 83 (S): N 113.203 113.203 116.769 -3.566 RESID 83 (S): HA 4.351 4.351 4.281 0.070 RESID 83 (S): C 174.662 174.662 173.732 0.930 RESID 83 (S): CA 58.099 58.099 58.626 -0.527 RESID 83 (S): CB 64.197 64.197 61.664 2.533 RESID 83 (S): H 8.277 8.277 8.831 -0.554 RESID 84 (A): N 126.171 126.171 124.141 2.030 RESID 84 (A): HA 4.290 4.290 4.507 -0.217 RESID 84 (A): C 177.502 177.502 175.493 2.009 RESID 84 (A): CA 52.550 52.550 51.039 1.511 RESID 84 (A): CB 19.386 19.386 21.075 -1.689 RESID 84 (A): H 8.494 8.494 8.440 0.054 RESID 85 (R): N 119.720 119.720 119.852 -0.132 RESID 85 (R): HA 4.269 4.269 4.447 -0.178 RESID 85 (R): C 175.930 175.930 174.127 1.803 RESID 85 (R): CA 56.146 56.146 55.191 0.955 RESID 85 (R): CB 30.844 30.844 30.685 0.159 RESID 85 (R): H 8.338 8.338 8.434 -0.096 RESID 86 (N): N 119.902 119.902 124.980 -5.078 RESID 86 (N): HA 4.784 4.784 5.061 -0.277 RESID 86 (N): C 175.451 175.451 174.760 0.691 RESID 86 (N): CA 53.418 53.418 52.535 0.883 RESID 86 (N): CB 38.821 38.821 40.705 -1.884 RESID 86 (N): H 8.514 8.514 8.649 -0.135 RESID 87 (T): N 114.204 114.204 118.962 -4.758 RESID 87 (T): HA 4.306 4.306 4.853 -0.547 RESID 87 (T): C 174.492 174.492 176.471 -1.979 RESID 87 (T): CA 62.025 62.025 61.314 0.711 RESID 87 (T): CB 69.679 69.679 70.719 -1.040 RESID 87 (T): H 8.131 8.131 9.671 -1.540 RESID 88 (S): N 117.855 117.855 116.439 1.416 RESID 88 (S): HA 4.498 4.498 4.017 0.481 RESID 88 (S): C 174.238 174.238 175.618 -1.380 RESID 88 (S): CA 58.503 58.503 60.732 -2.229 RESID 88 (S): CB 63.837 63.837 62.833 1.004 RESID 88 (S): H 8.310 8.310 8.759 -0.449 RESID 89 (L): N 124.161 124.161 120.656 3.505 RESID 89 (L): HA 4.376 4.376 4.140 0.236 RESID 89 (L): C 176.159 176.159 177.165 -1.006 RESID 89 (L): CA 55.251 55.251 56.133 -0.882 RESID 89 (L): CB 42.462 42.462 41.834 0.628 RESID 89 (L): H 8.266 8.266 8.152 0.114 N HA C CA CB H RESID 3 (T): ----- -0.063 0.614 0.543 -0.407 ----- RESID 4 (Q): -1.199 -0.125 -0.230 0.962 -1.355 0.029 RESID 5 (D): -0.483 0.180 -0.369 0.197 0.189 -0.435 RESID 6 (I): 2.493 -0.054 -0.174 0.070 0.517 0.100 RESID 7 (R): 1.935 -0.293 -1.211 -0.250 -1.144 0.114 RESID 8 (L): 5.050 -0.043 -0.196 0.252 1.476 0.217 RESID 9 (W): 3.103 0.095 -0.037 3.094 1.241 -0.245 RESID 10 (V): 1.406 0.274 -2.023 -0.303 0.301 0.623 RESID 11 (S): 2.759 -1.078 ----- 3.912 -0.607 0.049 RESID 12 (V): -0.752 -0.319 -0.114 -0.096 -1.694 -0.775 RESID 13 (E): 1.480 -0.179 ----- -0.133 0.326 -0.571 RESID 14 (D): 3.262 0.004 0.015 -1.042 -1.494 1.284 RESID 15 (A): -10.693 0.085 -0.057 -0.323 -0.541 -0.036 RESID 16 (Q): 0.603 0.331 -0.616 0.232 0.238 0.443 RESID 17 (M): 0.685 -0.148 ----- 1.207 0.248 0.192 RESID 18 (H): ----- -0.440 -1.303 2.497 ----- ----- RESID 19 (T): 7.537 0.640 0.536 -1.593 1.567 0.379 RESID 20 (V): -5.091 0.070 -1.166 0.277 -0.051 -0.601 RESID 21 (T): -3.357 0.147 0.817 -1.538 1.179 -0.057 RESID 22 (I): 0.014 0.029 -0.552 0.380 1.423 -0.040 RESID 23 (W): -3.197 0.094 0.674 0.109 0.541 -0.122 RESID 24 (L): -1.790 -0.051 0.057 -0.841 1.153 -0.100 RESID 25 (T): 0.119 -0.434 0.188 1.502 -0.458 0.367 RESID 26 (V): -0.642 -0.145 -0.394 -0.887 0.760 -0.093 RESID 27 (R): -0.804 0.180 0.923 0.474 3.439 -0.940 RESID 28 (P): ----- -0.259 -2.327 -0.744 0.340 ----- RESID 29 (D): -5.009 0.149 -0.690 -1.943 -0.929 -0.405 RESID 30 (M): 0.889 0.168 -0.316 -0.877 1.198 -0.265 RESID 31 (T): -6.385 0.081 0.354 -2.159 0.573 0.150 RESID 32 (V): -2.247 -0.152 0.636 -0.626 -0.294 -1.011 RESID 33 (A): 0.731 0.009 0.345 0.793 -0.133 0.399 RESID 34 (S): 1.322 0.174 0.465 0.104 0.808 -0.479 RESID 35 (L): 5.611 -0.046 -0.970 0.534 0.587 0.462 RESID 36 (K): -1.515 0.957 2.030 -1.504 2.219 0.797 RESID 37 (D): -0.824 0.176 -0.442 0.219 0.072 -0.131 RESID 38 (M): 2.935 0.045 -0.568 -0.189 0.962 0.390 RESID 39 (V): -2.375 0.100 0.286 0.649 0.892 -0.250 RESID 40 (F): 2.170 0.013 0.576 -1.617 -0.442 0.314 RESID 41 (L): 1.833 -0.090 0.685 0.425 0.072 -0.382 RESID 42 (D): -2.561 0.135 0.121 0.065 0.439 -0.535 RESID 43 (Y): -0.527 -0.453 0.501 1.015 0.990 0.184 RESID 44 (G): -0.659 ----- -0.693 0.197 ----- -0.078 RESID 45 (F): -2.188 0.735 -2.029 -3.136 -0.946 -1.498 RESID 46 (P): ----- -0.528 ----- ----- ----- ----- RESID 47 (P): ----- -0.143 -0.002 1.491 0.998 ----- RESID 48 (V): -5.488 0.230 -0.465 -1.311 -0.142 -0.021 RESID 49 (L): -1.651 0.088 -1.873 -0.695 -0.901 0.110 RESID 50 (Q): -3.762 -0.160 ----- 0.261 4.576 -0.617 RESID 52 (W): ----- -0.500 -1.957 -1.515 -1.247 ----- RESID 53 (V): 1.886 -0.803 -0.436 -4.423 0.640 -0.955 RESID 54 (I): -4.021 0.172 ----- 1.465 1.486 -0.477 RESID 55 (G): ----- ----- -0.313 1.183 ----- ----- RESID 56 (Q): -6.722 -0.241 -0.432 -0.694 -0.270 0.494 RESID 57 (R): 4.124 0.057 1.396 0.979 -3.370 0.764 RESID 58 (L): -5.121 -0.653 ----- ----- ----- 0.020 RESID 59 (A): -9.615 0.133 ----- 0.549 0.867 -0.692 RESID 60 (R): -6.127 0.263 2.059 -1.124 -2.007 -0.261 RESID 61 (D): -4.446 -0.068 -0.947 -0.265 0.748 -0.361 RESID 62 (Q): -4.133 0.356 -0.461 -1.447 -0.238 0.261 RESID 63 (E): 1.675 0.451 -0.132 -2.182 1.343 -0.131 RESID 64 (T): -6.542 0.040 1.354 -1.432 1.507 -0.375 RESID 65 (L): 0.126 -0.138 1.946 0.496 -1.888 -0.641 RESID 66 (H): 1.416 -0.055 2.259 0.005 0.847 0.509 RESID 67 (S): 3.276 0.125 -0.757 0.265 0.443 -0.271 RESID 68 (H): -1.002 0.279 -1.952 -0.379 0.464 -0.389 RESID 69 (G): 0.767 ----- 0.250 1.353 ----- 0.081 RESID 70 (V): -0.323 -0.142 -1.124 2.077 1.050 -0.731 RESID 71 (R): -1.730 -0.077 -0.888 0.958 3.572 -0.245 RESID 72 (Q): 3.658 0.437 0.105 0.192 2.204 0.533 RESID 73 (N): -0.620 0.249 1.065 1.045 -0.059 0.554 RESID 74 (G): 3.014 ----- 1.596 1.075 ----- 1.222 RESID 75 (D): 1.555 0.280 -0.944 2.082 -0.288 0.797 RESID 76 (S): -1.019 0.133 1.070 0.633 0.433 -0.071 RESID 77 (A): -0.510 -0.034 -1.120 -0.341 1.317 -0.391 RESID 78 (Y): -1.035 -0.281 -0.703 0.197 -1.380 0.227 RESID 79 (L): -3.230 -0.819 -0.617 -0.331 -3.714 -0.836 RESID 80 (Y): -1.411 ----- ----- 1.267 -3.360 -0.289 RESID 81 (L): ----- 0.495 ----- -0.022 -2.954 ----- RESID 82 (L): 0.131 0.261 -0.935 -0.363 0.002 0.639 RESID 83 (S): -3.566 0.070 0.930 -0.527 2.533 -0.554 RESID 84 (A): 2.030 -0.217 2.009 1.511 -1.689 0.054 RESID 85 (R): -0.132 -0.178 1.803 0.955 0.159 -0.096 RESID 86 (N): -5.078 -0.277 0.691 0.883 -1.884 -0.135 RESID 87 (T): -4.758 -0.547 -1.979 0.711 -1.040 -1.540 RESID 88 (S): 1.416 0.481 -1.380 -2.229 1.004 -0.449 RESID 89 (L): 3.505 0.236 -1.006 -0.882 0.628 0.114 DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 78 Average Difference: 0.767 +/- 3.409 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 90 Average Difference: -0.039 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 76 Average Difference: 0.112 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 85 Average Difference: 0.004 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 80 Average Difference: -0.180 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 78 Average Difference: 0.086 +/- 0.533 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.460 -0.006 RESID 2 (P): CA 62.487 62.487 64.444 -1.957 RESID 2 (P): CB 32.601 32.601 31.549 1.052 RESID 3 (T): HA 4.371 4.371 4.487 -0.116 RESID 3 (T): C 173.814 173.814 173.541 0.273 RESID 3 (T): CA 62.259 62.259 61.114 1.145 RESID 3 (T): CB 69.831 69.831 69.744 0.087 RESID 4 (Q): N 122.555 122.555 122.333 0.222 RESID 4 (Q): HA 4.387 4.387 4.519 -0.132 RESID 4 (Q): C 174.673 174.673 174.155 0.518 RESID 4 (Q): CA 55.794 55.794 54.627 1.167 RESID 4 (Q): CB 30.059 30.059 32.296 -2.237 RESID 4 (Q): H 8.496 8.496 8.272 0.224 RESID 5 (D): N 120.261 120.261 120.500 -0.239 RESID 5 (D): HA 4.838 4.838 5.391 -0.553 RESID 5 (D): C 176.245 176.245 175.493 0.752 RESID 5 (D): CA 54.537 54.537 53.201 1.336 RESID 5 (D): CB 41.754 41.754 42.972 -1.218 RESID 5 (D): H 7.927 7.927 8.482 -0.555 RESID 6 (I): N 118.229 118.229 115.376 2.853 RESID 6 (I): HA 4.675 4.675 4.670 0.005 RESID 6 (I): C 174.352 174.352 174.206 0.146 RESID 6 (I): CA 59.262 59.262 59.594 -0.332 RESID 6 (I): CB 42.503 42.503 41.610 0.893 RESID 6 (I): H 9.113 9.113 9.112 0.001 RESID 7 (R): N 123.019 123.019 122.017 1.002 RESID 7 (R): HA 5.082 5.082 5.138 -0.056 RESID 7 (R): C 173.889 173.889 175.199 -1.310 RESID 7 (R): CA 54.860 54.860 55.540 -0.680 RESID 7 (R): CB 30.423 30.423 31.137 -0.715 RESID 7 (R): H 8.704 8.704 8.592 0.112 RESID 8 (L): N 130.483 130.483 125.857 4.626 RESID 8 (L): HA 4.742 4.742 4.730 0.012 RESID 8 (L): C 174.510 174.510 174.579 -0.069 RESID 8 (L): CA 53.539 53.539 53.160 0.379 RESID 8 (L): CB 47.099 47.099 45.128 1.971 RESID 8 (L): H 9.566 9.566 9.446 0.120 RESID 9 (W): N 130.399 130.399 127.587 2.812 RESID 9 (W): HA 5.181 5.181 5.644 -0.463 RESID 9 (W): C 175.670 175.670 175.625 0.045 RESID 9 (W): CA 57.128 57.128 54.216 2.912 RESID 9 (W): CB 30.960 30.960 31.007 -0.047 RESID 9 (W): H 8.821 8.821 9.214 -0.393 RESID 10 (V): N 125.037 125.037 122.473 2.564 RESID 10 (V): HA 4.604 4.604 4.543 0.061 RESID 10 (V): C 173.167 173.167 175.114 -1.947 RESID 10 (V): CA 60.422 60.422 60.539 -0.117 RESID 10 (V): CB 34.287 34.287 33.611 0.676 RESID 10 (V): H 9.731 9.731 9.493 0.238 RESID 11 (S): N 126.607 126.607 123.516 3.091 RESID 11 (S): HA 3.758 3.758 4.625 -0.867 RESID 11 (S): CA 62.299 62.299 58.314 3.985 RESID 11 (S): CB 62.682 62.682 63.025 -0.343 RESID 11 (S): H 9.211 9.211 8.960 0.251 RESID 12 (V): N 125.021 125.021 127.269 -2.248 RESID 12 (V): HA 4.517 4.517 4.823 -0.306 RESID 12 (V): C 174.817 174.817 175.063 -0.246 RESID 12 (V): CA 60.614 60.614 61.526 -0.912 RESID 12 (V): CB 32.316 32.316 33.294 -0.978 RESID 12 (V): H 8.465 8.465 9.258 -0.793 RESID 13 (E): N 129.436 129.436 127.881 1.555 RESID 13 (E): HA 4.972 4.972 5.138 -0.166 RESID 13 (E): CA 54.600 54.600 54.749 -0.149 RESID 13 (E): CB 32.428 32.428 33.471 -1.044 RESID 13 (E): H 8.650 8.650 8.668 -0.018 RESID 14 (D): N 129.228 129.228 124.391 4.837 RESID 14 (D): HA 4.648 4.648 4.808 -0.160 RESID 14 (D): C 177.187 177.187 176.805 0.382 RESID 14 (D): CA 52.532 52.532 52.459 0.073 RESID 14 (D): CB 41.526 41.526 43.786 -2.260 RESID 14 (D): H 10.531 10.531 8.895 1.636 RESID 15 (A): N 118.952 118.952 122.980 -4.028 RESID 15 (A): HA 4.228 4.228 4.037 0.191 RESID 15 (A): C 178.364 178.364 178.854 -0.490 RESID 15 (A): CA 54.174 54.174 54.718 -0.544 RESID 15 (A): CB 18.177 18.177 19.053 -0.876 RESID 15 (A): H 8.382 8.382 8.404 -0.022 RESID 16 (Q): N 116.834 116.834 116.094 0.740 RESID 16 (Q): HA 4.334 4.334 4.275 0.059 RESID 16 (Q): C 174.890 174.890 176.015 -1.125 RESID 16 (Q): CA 55.586 55.586 54.976 0.610 RESID 16 (Q): CB 28.352 28.352 28.839 -0.487 RESID 16 (Q): H 8.142 8.142 8.328 -0.186 RESID 17 (M): N 112.753 112.753 113.475 -0.722 RESID 17 (M): HA 3.909 3.909 4.054 -0.145 RESID 17 (M): CA 57.314 57.314 56.343 0.971 RESID 17 (M): CB 29.175 29.175 29.725 -0.550 RESID 17 (M): H 8.247 8.247 7.673 0.574 RESID 18 (H): HA 4.390 4.390 4.610 -0.220 RESID 18 (H): C 173.239 173.239 174.222 -0.983 RESID 18 (H): CA 56.570 56.570 57.753 -1.183 RESID 19 (T): N 129.632 129.632 123.740 5.892 RESID 19 (T): HA 5.545 5.545 5.386 0.159 RESID 19 (T): C 174.341 174.341 173.746 0.595 RESID 19 (T): CA 60.832 60.832 61.404 -0.572 RESID 19 (T): CB 71.028 71.028 70.129 0.899 RESID 19 (T): H 9.109 9.109 8.073 1.036 RESID 20 (V): N 121.665 121.665 121.794 -0.129 RESID 20 (V): HA 4.501 4.501 4.681 -0.180 RESID 20 (V): C 173.602 173.602 174.204 -0.602 RESID 20 (V): CA 60.248 60.248 59.438 0.810 RESID 20 (V): CB 35.361 35.361 35.804 -0.443 RESID 20 (V): H 8.558 8.558 9.119 -0.561 RESID 21 (T): N 116.545 116.545 119.538 -2.993 RESID 21 (T): HA 5.091 5.091 5.094 -0.003 RESID 21 (T): C 174.320 174.320 173.565 0.755 RESID 21 (T): CA 60.221 60.221 61.742 -1.521 RESID 21 (T): CB 70.340 70.340 69.341 0.999 RESID 21 (T): H 8.095 8.095 8.107 -0.012 RESID 22 (I): N 120.515 120.515 121.070 -0.555 RESID 22 (I): HA 4.565 4.565 4.126 0.439 RESID 22 (I): C 172.820 172.820 173.227 -0.407 RESID 22 (I): CA 59.696 59.696 59.025 0.671 RESID 22 (I): CB 42.401 42.401 40.972 1.429 RESID 22 (I): H 8.785 8.785 8.811 -0.026 RESID 23 (W): N 119.389 119.389 123.261 -3.872 RESID 23 (W): HA 5.556 5.556 5.596 -0.040 RESID 23 (W): C 176.322 176.322 175.828 0.494 RESID 23 (W): CA 55.849 55.849 55.519 0.330 RESID 23 (W): CB 31.442 31.442 31.147 0.295 RESID 23 (W): H 8.222 8.222 8.427 -0.205 RESID 24 (L): N 122.032 122.032 123.745 -1.713 RESID 24 (L): HA 4.970 4.970 4.943 0.027 RESID 24 (L): C 176.063 176.063 176.074 -0.011 RESID 24 (L): CA 52.922 52.922 53.803 -0.881 RESID 24 (L): CB 46.630 46.630 44.393 2.237 RESID 24 (L): H 9.252 9.252 9.646 -0.394 RESID 25 (T): N 120.424 120.424 120.398 0.026 RESID 25 (T): HA 5.075 5.075 5.484 -0.409 RESID 25 (T): C 174.406 174.406 174.143 0.263 RESID 25 (T): CA 62.746 62.746 61.697 1.049 RESID 25 (T): CB 68.515 68.515 69.323 -0.808 RESID 25 (T): H 8.872 8.872 8.537 0.335 RESID 26 (V): N 118.229 118.229 121.782 -3.553 RESID 26 (V): HA 4.737 4.737 4.912 -0.175 RESID 26 (V): C 173.368 173.368 174.144 -0.776 RESID 26 (V): CA 58.056 58.056 58.802 -0.746 RESID 26 (V): CB 35.815 35.815 36.191 -0.376 RESID 26 (V): H 9.122 9.122 9.193 -0.071 RESID 27 (R): N 116.527 116.527 117.838 -1.311 RESID 27 (R): HA 5.149 5.149 4.851 0.298 RESID 27 (R): C 176.077 176.077 175.170 0.907 RESID 27 (R): CA 52.857 52.857 53.571 -0.714 RESID 27 (R): CB 32.823 32.823 28.832 3.991 RESID 27 (R): H 7.222 7.222 8.168 -0.946 RESID 28 (P): HA 4.151 4.151 4.373 -0.222 RESID 28 (P): C 175.257 175.257 177.195 -1.938 RESID 28 (P): CA 65.025 65.025 65.379 -0.354 RESID 28 (P): CB 32.056 32.056 31.759 0.297 RESID 29 (D): N 111.072 111.072 116.483 -5.411 RESID 29 (D): HA 4.553 4.553 4.612 -0.059 RESID 29 (D): C 175.709 175.709 176.493 -0.784 RESID 29 (D): CA 53.505 53.505 55.037 -1.532 RESID 29 (D): CB 39.647 39.647 40.191 -0.544 RESID 29 (D): H 8.088 8.088 8.566 -0.478 RESID 30 (M): N 120.062 120.062 119.006 1.056 RESID 30 (M): HA 4.382 4.382 4.464 -0.082 RESID 30 (M): C 175.622 175.622 175.284 0.338 RESID 30 (M): CA 56.377 56.377 56.540 -0.163 RESID 30 (M): CB 34.624 34.624 34.800 -0.176 RESID 30 (M): H 7.624 7.624 7.986 -0.362 RESID 31 (T): N 111.012 111.012 116.433 -5.421 RESID 31 (T): HA 4.786 4.786 4.751 0.035 RESID 31 (T): C 176.588 176.588 176.319 0.269 RESID 31 (T): CA 59.943 59.943 62.374 -2.431 RESID 31 (T): CB 70.983 70.983 70.539 0.444 RESID 31 (T): H 8.215 8.215 8.136 0.079 RESID 32 (V): N 123.255 123.255 127.255 -4.000 RESID 32 (V): HA 3.225 3.225 3.305 -0.080 RESID 32 (V): C 177.968 177.968 176.824 1.144 RESID 32 (V): CA 65.999 65.999 67.104 -1.105 RESID 32 (V): CB 30.713 30.713 31.389 -0.676 RESID 32 (V): H 8.297 8.297 8.990 -0.693 RESID 33 (A): N 122.978 122.978 122.543 0.435 RESID 33 (A): HA 3.882 3.882 3.748 0.134 RESID 33 (A): C 180.224 180.224 179.413 0.811 RESID 33 (A): CA 56.008 56.008 55.609 0.399 RESID 33 (A): CB 18.111 18.111 17.871 0.240 RESID 33 (A): H 9.131 9.131 8.860 0.271 RESID 34 (S): N 115.295 115.295 115.231 0.064 RESID 34 (S): HA 4.293 4.293 4.089 0.204 RESID 34 (S): C 177.116 177.116 176.664 0.452 RESID 34 (S): CA 62.234 62.234 61.257 0.977 RESID 34 (S): CB 63.411 63.411 62.874 0.537 RESID 34 (S): H 7.871 7.871 8.023 -0.152 RESID 35 (L): N 128.157 128.157 123.293 4.864 RESID 35 (L): HA 3.993 3.993 4.109 -0.116 RESID 35 (L): C 177.717 177.717 177.744 -0.027 RESID 35 (L): CA 58.471 58.471 57.551 0.920 RESID 35 (L): CB 42.070 42.070 41.638 0.432 RESID 35 (L): H 8.162 8.162 8.054 0.108 RESID 36 (K): N 117.875 117.875 119.085 -1.210 RESID 36 (K): HA 5.033 5.033 3.929 1.104 RESID 36 (K): C 181.061 181.061 179.269 1.792 RESID 36 (K): CA 58.738 58.738 59.816 -1.078 RESID 36 (K): CB 34.115 34.115 31.796 2.319 RESID 36 (K): H 8.632 8.632 8.429 0.203 RESID 37 (D): N 119.795 119.795 120.382 -0.587 RESID 37 (D): HA 4.648 4.648 4.502 0.146 RESID 37 (D): C 178.132 178.132 178.649 -0.517 RESID 37 (D): CA 57.836 57.836 57.562 0.274 RESID 37 (D): CB 40.913 40.913 40.887 0.026 RESID 37 (D): H 7.717 7.717 8.365 -0.648 RESID 38 (M): N 121.795 121.795 118.637 3.158 RESID 38 (M): HA 4.155 4.155 4.082 0.073 RESID 38 (M): C 178.173 178.173 178.649 -0.476 RESID 38 (M): CA 59.353 59.353 59.557 -0.204 RESID 38 (M): CB 33.482 33.482 32.355 1.127 RESID 38 (M): H 8.140 8.140 7.842 0.298 RESID 39 (V): N 117.909 117.909 119.852 -1.943 RESID 39 (V): HA 4.004 4.004 3.868 0.136 RESID 39 (V): C 178.553 178.553 178.206 0.347 RESID 39 (V): CA 66.942 66.942 66.362 0.580 RESID 39 (V): CB 31.586 31.586 30.571 1.015 RESID 39 (V): H 8.572 8.572 7.771 0.801 RESID 40 (F): N 123.823 123.823 121.820 2.003 RESID 40 (F): HA 4.557 4.557 4.437 0.120 RESID 40 (F): C 178.491 178.491 177.754 0.737 RESID 40 (F): CA 60.294 60.294 61.587 -1.292 RESID 40 (F): CB 38.633 38.633 38.978 -0.345 RESID 40 (F): H 8.707 8.707 7.999 0.708 RESID 41 (L): N 121.596 121.596 119.620 1.976 RESID 41 (L): HA 3.604 3.604 3.586 0.018 RESID 41 (L): C 178.955 178.955 178.258 0.697 RESID 41 (L): CA 58.016 58.016 57.557 0.459 RESID 41 (L): CB 41.634 41.634 41.483 0.151 RESID 41 (L): H 8.159 8.159 8.617 -0.459 RESID 42 (D): N 116.260 116.260 118.630 -2.370 RESID 42 (D): HA 4.382 4.382 4.185 0.197 RESID 42 (D): C 177.471 177.471 177.282 0.189 RESID 42 (D): CA 56.430 56.430 56.336 0.094 RESID 42 (D): CB 41.607 41.607 41.058 0.549 RESID 42 (D): H 8.026 8.026 8.473 -0.447 RESID 43 (Y): N 114.787 114.787 115.068 -0.281 RESID 43 (Y): HA 4.225 4.225 4.650 -0.425 RESID 43 (Y): C 176.379 176.379 175.953 0.426 RESID 43 (Y): CA 58.827 58.827 57.774 1.053 RESID 43 (Y): CB 39.759 39.759 38.658 1.101 RESID 43 (Y): H 8.282 8.282 8.064 0.218 RESID 44 (G): N 107.866 107.866 107.723 0.143 RESID 44 (G): C 174.338 174.338 175.141 -0.803 RESID 44 (G): CA 45.762 45.762 45.471 0.291 RESID 44 (G): H 7.826 7.826 7.975 -0.149 RESID 45 (F): N 119.343 119.343 122.246 -2.903 RESID 45 (F): HA 5.388 5.388 4.895 0.493 RESID 45 (F): C 172.635 172.635 175.292 -2.657 RESID 45 (F): CA 51.988 51.988 55.798 -3.810 RESID 45 (F): CB 37.800 37.800 37.947 -0.146 RESID 45 (F): H 6.212 6.212 7.707 -1.495 RESID 46 (P): HA 4.212 4.212 4.638 -0.426 RESID 47 (P): HA 4.176 4.176 4.234 -0.057 RESID 47 (P): C 178.700 178.700 177.492 1.208 RESID 47 (P): CA 66.726 66.726 65.433 1.293 RESID 47 (P): CB 32.743 32.743 31.384 1.359 RESID 48 (V): N 111.371 111.371 116.842 -5.471 RESID 48 (V): HA 4.082 4.082 3.900 0.182 RESID 48 (V): C 175.948 175.948 177.822 -1.874 RESID 48 (V): CA 63.796 63.796 64.356 -0.560 RESID 48 (V): CB 31.501 31.501 31.585 -0.084 RESID 48 (V): H 7.862 7.862 7.839 0.023 RESID 49 (L): N 117.787 117.787 118.203 -0.416 RESID 49 (L): HA 4.517 4.517 4.090 0.427 RESID 49 (L): C 175.490 175.490 179.240 -3.750 RESID 49 (L): CA 53.901 53.901 56.620 -2.720 RESID 49 (L): CB 40.992 40.992 41.682 -0.690 RESID 49 (L): H 7.648 7.648 7.139 0.509 RESID 50 (Q): N 117.064 117.064 119.303 -2.239 RESID 50 (Q): HA 4.170 4.170 4.466 -0.296 RESID 50 (Q): CA 56.010 56.010 55.321 0.689 RESID 50 (Q): CB 31.370 31.370 27.119 4.251 RESID 50 (Q): H 7.376 7.376 8.552 -1.176 RESID 52 (W): HA 4.353 4.353 5.111 -0.758 RESID 52 (W): C 174.868 174.868 176.711 -1.843 RESID 52 (W): CA 56.727 56.727 57.349 -0.622 RESID 52 (W): CB 28.934 28.934 30.683 -1.748 RESID 53 (V): N 126.326 126.326 123.903 2.423 RESID 53 (V): HA 3.677 3.677 4.488 -0.811 RESID 53 (V): C 173.943 173.943 174.350 -0.407 RESID 53 (V): CA 57.070 57.070 61.546 -4.476 RESID 53 (V): CB 34.037 34.037 34.656 -0.619 RESID 53 (V): H 8.525 8.525 9.525 -1.000 RESID 54 (I): N 122.310 122.310 125.881 -3.571 RESID 54 (I): HA 4.654 4.654 4.694 -0.040 RESID 54 (I): CA 60.762 60.762 59.317 1.445 RESID 54 (I): CB 41.000 41.000 40.312 0.688 RESID 54 (I): H 8.006 8.006 8.646 -0.640 RESID 55 (G): C 175.471 175.471 175.980 -0.509 RESID 55 (G): CA 48.013 48.013 46.561 1.452 RESID 56 (Q): N 111.690 111.690 118.434 -6.744 RESID 56 (Q): HA 3.927 3.927 4.124 -0.197 RESID 56 (Q): C 175.683 175.683 176.140 -0.457 RESID 56 (Q): CA 57.041 57.041 57.593 -0.552 RESID 56 (Q): CB 28.691 28.691 28.367 0.324 RESID 56 (Q): H 8.972 8.972 8.576 0.396 RESID 57 (R): N 120.629 120.629 115.096 5.533 RESID 57 (R): HA 4.506 4.506 4.494 0.012 RESID 57 (R): C 175.232 175.232 174.281 0.951 RESID 57 (R): CA 55.676 55.676 54.141 1.535 RESID 57 (R): CB 29.239 29.239 32.986 -3.747 RESID 57 (R): H 8.505 8.505 7.804 0.701 RESID 58 (L): N 114.814 114.814 120.985 -6.171 RESID 58 (L): HA 3.767 3.767 4.370 -0.603 RESID 58 (L): H 8.371 8.371 8.535 -0.164 RESID 59 (A): N 115.826 115.826 126.711 -10.885 RESID 59 (A): HA 4.302 4.302 4.355 -0.053 RESID 59 (A): CA 52.526 52.526 51.758 0.768 RESID 59 (A): CB 18.074 18.074 17.534 0.540 RESID 59 (A): H 7.955 7.955 8.588 -0.633 RESID 60 (R): N 115.166 115.166 121.097 -5.931 RESID 60 (R): HA 4.507 4.507 4.260 0.247 RESID 60 (R): C 178.429 178.429 176.413 2.016 RESID 60 (R): CA 55.323 55.323 56.446 -1.123 RESID 60 (R): CB 29.089 29.089 30.845 -1.756 RESID 60 (R): H 7.917 7.917 8.066 -0.149 RESID 61 (D): N 119.389 119.389 125.866 -6.477 RESID 61 (D): HA 4.214 4.214 4.293 -0.079 RESID 61 (D): C 176.880 176.880 178.110 -1.230 RESID 61 (D): CA 57.979 57.979 57.885 0.094 RESID 61 (D): CB 41.514 41.514 40.777 0.737 RESID 61 (D): H 8.309 8.309 8.709 -0.400 RESID 62 (Q): N 113.090 113.090 118.020 -4.930 RESID 62 (Q): HA 4.465 4.465 4.025 0.440 RESID 62 (Q): C 176.397 176.397 176.871 -0.474 RESID 62 (Q): CA 56.350 56.350 58.505 -2.155 RESID 62 (Q): CB 28.096 28.096 28.550 -0.454 RESID 62 (Q): H 8.611 8.611 8.601 0.010 RESID 63 (E): N 119.851 119.851 118.791 1.060 RESID 63 (E): HA 4.557 4.557 4.139 0.418 RESID 63 (E): C 176.236 176.236 176.554 -0.318 RESID 63 (E): CA 55.369 55.369 56.982 -1.613 RESID 63 (E): CB 31.040 31.040 30.145 0.895 RESID 63 (E): H 7.885 7.885 8.296 -0.411 RESID 64 (T): N 108.125 108.125 116.456 -8.331 RESID 64 (T): HA 4.988 4.988 4.337 0.651 RESID 64 (T): C 178.372 178.372 176.584 1.788 RESID 64 (T): CA 59.940 59.940 63.936 -3.996 RESID 64 (T): CB 71.802 71.802 69.305 2.497 RESID 64 (T): H 8.368 8.368 8.687 -0.319 RESID 65 (L): N 122.800 122.800 125.140 -2.340 RESID 65 (L): HA 3.943 3.943 3.957 -0.014 RESID 65 (L): C 180.730 180.730 178.863 1.867 RESID 65 (L): CA 58.964 58.964 58.220 0.744 RESID 65 (L): CB 39.337 39.337 41.314 -1.977 RESID 65 (L): H 8.679 8.679 9.448 -0.769 RESID 66 (H): N 121.587 121.587 118.511 3.076 RESID 66 (H): HA 4.392 4.392 4.484 -0.092 RESID 66 (H): C 179.970 179.970 178.309 1.661 RESID 66 (H): CA 60.281 60.281 59.334 0.947 RESID 66 (H): CB 30.891 30.891 29.352 1.539 RESID 66 (H): H 9.432 9.432 8.373 1.059 RESID 67 (S): N 117.711 117.711 115.433 2.278 RESID 67 (S): HA 4.226 4.226 4.251 -0.025 RESID 67 (S): C 175.051 175.051 176.601 -1.550 RESID 67 (S): CA 61.625 61.625 61.514 0.112 RESID 67 (S): CB 62.901 62.901 63.239 -0.338 RESID 67 (S): H 8.211 8.211 8.185 0.026 RESID 68 (H): N 119.139 119.139 119.034 0.105 RESID 68 (H): HA 4.658 4.658 4.371 0.287 RESID 68 (H): C 174.308 174.308 175.827 -1.519 RESID 68 (H): CA 56.928 56.928 57.637 -0.709 RESID 68 (H): CB 30.638 30.638 30.200 0.438 RESID 68 (H): H 7.607 7.607 8.270 -0.663 RESID 69 (G): N 106.147 106.147 106.308 -0.161 RESID 69 (G): C 173.849 173.849 173.809 0.040 RESID 69 (G): CA 45.692 45.692 44.913 0.779 RESID 69 (G): H 7.894 7.894 8.144 -0.250 RESID 70 (V): N 121.814 121.814 121.355 0.459 RESID 70 (V): HA 3.980 3.980 4.042 -0.062 RESID 70 (V): C 174.721 174.721 176.531 -1.810 RESID 70 (V): CA 63.533 63.533 62.078 1.455 RESID 70 (V): CB 30.386 30.386 28.894 1.492 RESID 70 (V): H 7.384 7.384 7.473 -0.089 RESID 71 (R): N 123.713 123.713 124.816 -1.103 RESID 71 (R): HA 4.575 4.575 3.873 0.702 RESID 71 (R): C 175.249 175.249 176.111 -0.862 RESID 71 (R): CA 56.102 56.102 57.816 -1.714 RESID 71 (R): CB 35.020 35.020 31.112 3.908 RESID 71 (R): H 9.319 9.319 8.314 1.005 RESID 72 (Q): N 119.592 119.592 114.632 4.960 RESID 72 (Q): HA 4.832 4.832 4.371 0.461 RESID 72 (Q): C 173.470 173.470 173.774 -0.304 RESID 72 (Q): CA 54.329 54.329 53.507 0.822 RESID 72 (Q): CB 32.503 32.503 31.110 1.393 RESID 72 (Q): H 8.935 8.935 7.864 1.071 RESID 73 (N): N 118.123 118.123 118.359 -0.236 RESID 73 (N): HA 4.862 4.862 4.415 0.447 RESID 73 (N): C 177.428 177.428 176.201 1.227 RESID 73 (N): CA 54.541 54.541 53.622 0.919 RESID 73 (N): CB 38.640 38.640 38.600 0.040 RESID 73 (N): H 8.744 8.744 8.263 0.481 RESID 74 (G): N 111.694 111.694 106.763 4.931 RESID 74 (G): C 174.666 174.666 173.196 1.470 RESID 74 (G): CA 45.472 45.472 44.085 1.387 RESID 74 (G): H 9.779 9.779 7.789 1.990 RESID 75 (D): N 122.267 122.267 121.721 0.546 RESID 75 (D): HA 4.884 4.884 4.601 0.283 RESID 75 (D): C 173.996 173.996 174.750 -0.754 RESID 75 (D): CA 56.140 56.140 54.250 1.890 RESID 75 (D): CB 41.715 41.715 42.442 -0.727 RESID 75 (D): H 7.923 7.923 7.332 0.591 RESID 76 (S): N 111.974 111.974 116.719 -4.745 RESID 76 (S): HA 5.922 5.922 5.698 0.224 RESID 76 (S): C 174.149 174.149 172.932 1.217 RESID 76 (S): CA 57.643 57.643 56.877 0.766 RESID 76 (S): CB 67.833 67.833 66.806 1.027 RESID 76 (S): H 8.229 8.229 8.584 -0.355 RESID 77 (A): N 121.293 121.293 123.521 -2.228 RESID 77 (A): HA 4.801 4.801 4.893 -0.092 RESID 77 (A): C 173.571 173.571 174.643 -1.072 RESID 77 (A): CA 51.411 51.411 51.003 0.408 RESID 77 (A): CB 24.258 24.258 22.548 1.710 RESID 77 (A): H 8.672 8.672 9.146 -0.474 RESID 78 (Y): N 119.415 119.415 119.162 0.253 RESID 78 (Y): HA 4.735 4.735 5.197 -0.462 RESID 78 (Y): C 172.382 172.382 173.527 -1.145 RESID 78 (Y): CA 57.602 57.602 57.352 0.250 RESID 78 (Y): CB 41.018 41.018 42.576 -1.558 RESID 78 (Y): H 8.521 8.521 8.450 0.071 RESID 79 (L): N 125.101 125.101 126.954 -1.853 RESID 79 (L): HA 4.030 4.030 4.930 -0.900 RESID 79 (L): C 173.140 173.140 174.292 -1.152 RESID 79 (L): CA 52.541 52.541 53.283 -0.742 RESID 79 (L): CB 42.280 42.280 45.395 -3.115 RESID 79 (L): H 8.218 8.218 9.422 -1.204 RESID 80 (Y): N 126.713 126.713 128.662 -1.949 RESID 80 (Y): CA 56.561 56.561 56.635 -0.074 RESID 80 (Y): CB 37.303 37.303 40.622 -3.319 RESID 80 (Y): H 9.016 9.016 9.513 -0.497 RESID 81 (L): HA 4.982 4.982 4.469 0.513 RESID 81 (L): CA 52.500 52.500 53.192 -0.692 RESID 81 (L): CB 41.961 41.961 44.239 -2.278 RESID 82 (L): N 124.459 124.459 123.715 0.744 RESID 82 (L): HA 4.354 4.354 4.341 0.013 RESID 82 (L): C 176.500 176.500 177.574 -1.074 RESID 82 (L): CA 53.904 53.904 53.923 -0.019 RESID 82 (L): CB 42.758 42.758 42.796 -0.038 RESID 82 (L): H 8.898 8.898 8.598 0.300 RESID 83 (S): N 113.203 113.203 116.542 -3.339 RESID 83 (S): HA 4.351 4.351 4.469 -0.118 RESID 83 (S): C 174.662 174.662 173.460 1.202 RESID 83 (S): CA 58.099 58.099 59.266 -1.167 RESID 83 (S): CB 64.197 64.197 61.724 2.473 RESID 83 (S): H 8.277 8.277 8.654 -0.377 RESID 84 (A): N 126.171 126.171 124.234 1.937 RESID 84 (A): HA 4.290 4.290 4.624 -0.334 RESID 84 (A): C 177.502 177.502 175.108 2.394 RESID 84 (A): CA 52.550 52.550 51.029 1.521 RESID 84 (A): CB 19.386 19.386 21.847 -2.461 RESID 84 (A): H 8.494 8.494 8.478 0.016 RESID 85 (R): N 119.720 119.720 119.360 0.360 RESID 85 (R): HA 4.269 4.269 4.441 -0.172 RESID 85 (R): C 175.930 175.930 176.062 -0.132 RESID 85 (R): CA 56.146 56.146 54.818 1.328 RESID 85 (R): CB 30.844 30.844 34.248 -3.404 RESID 85 (R): H 8.338 8.338 8.543 -0.205 RESID 86 (N): N 119.902 119.902 120.929 -1.027 RESID 86 (N): HA 4.784 4.784 4.721 0.063 RESID 86 (N): C 175.451 175.451 174.456 0.995 RESID 86 (N): CA 53.418 53.418 53.843 -0.425 RESID 86 (N): CB 38.821 38.821 37.953 0.868 RESID 86 (N): H 8.514 8.514 8.735 -0.221 RESID 87 (T): N 114.204 114.204 114.638 -0.434 RESID 87 (T): HA 4.306 4.306 4.425 -0.119 RESID 87 (T): C 174.492 174.492 173.675 0.817 RESID 87 (T): CA 62.025 62.025 61.785 0.240 RESID 87 (T): CB 69.679 69.679 69.705 -0.026 RESID 87 (T): H 8.131 8.131 7.812 0.319 RESID 88 (S): N 117.855 117.855 118.111 -0.256 RESID 88 (S): HA 4.498 4.498 4.607 -0.109 RESID 88 (S): C 174.238 174.238 175.335 -1.097 RESID 88 (S): CA 58.503 58.503 58.471 0.032 RESID 88 (S): CB 63.837 63.837 64.129 -0.292 RESID 88 (S): H 8.310 8.310 8.196 0.114 RESID 89 (L): N 124.161 124.161 123.405 0.756 RESID 89 (L): HA 4.376 4.376 4.066 0.310 RESID 89 (L): C 176.159 176.159 177.328 -1.169 RESID 89 (L): CA 55.251 55.251 56.100 -0.849 RESID 89 (L): CB 42.462 42.462 41.545 0.916 RESID 89 (L): H 8.266 8.266 8.458 -0.192 N HA C CA CB H RESID 3 (T): ----- -0.116 0.273 1.145 0.087 ----- RESID 4 (Q): 0.222 -0.132 0.518 1.167 -2.237 0.224 RESID 5 (D): -0.239 -0.553 0.752 1.336 -1.218 -0.555 RESID 6 (I): 2.853 0.005 0.146 -0.332 0.893 0.001 RESID 7 (R): 1.002 -0.056 -1.310 -0.680 -0.715 0.112 RESID 8 (L): 4.626 0.012 -0.069 0.379 1.971 0.120 RESID 9 (W): 2.812 -0.463 0.045 2.912 -0.047 -0.393 RESID 10 (V): 2.564 0.061 -1.947 -0.117 0.676 0.238 RESID 11 (S): 3.091 -0.867 ----- 3.985 -0.343 0.251 RESID 12 (V): -2.248 -0.306 -0.246 -0.912 -0.978 -0.793 RESID 13 (E): 1.555 -0.166 ----- -0.149 -1.044 -0.018 RESID 14 (D): 4.837 -0.160 0.382 0.073 -2.260 1.636 RESID 15 (A): -4.028 0.191 -0.490 -0.544 -0.876 -0.022 RESID 16 (Q): 0.740 0.059 -1.125 0.610 -0.487 -0.186 RESID 17 (M): -0.722 -0.145 ----- 0.971 -0.550 0.574 RESID 18 (H): ----- -0.220 -0.983 -1.183 ----- ----- RESID 19 (T): 5.892 0.159 0.595 -0.572 0.899 1.036 RESID 20 (V): -0.129 -0.180 -0.602 0.810 -0.443 -0.561 RESID 21 (T): -2.993 -0.003 0.755 -1.521 0.999 -0.012 RESID 22 (I): -0.555 0.439 -0.407 0.671 1.429 -0.026 RESID 23 (W): -3.872 -0.040 0.494 0.330 0.295 -0.205 RESID 24 (L): -1.713 0.027 -0.011 -0.881 2.237 -0.394 RESID 25 (T): 0.026 -0.409 0.263 1.049 -0.808 0.335 RESID 26 (V): -3.553 -0.175 -0.776 -0.746 -0.376 -0.071 RESID 27 (R): -1.311 0.298 0.907 -0.714 3.991 -0.946 RESID 28 (P): ----- -0.222 -1.938 -0.354 0.297 ----- RESID 29 (D): -5.411 -0.059 -0.784 -1.532 -0.544 -0.478 RESID 30 (M): 1.056 -0.082 0.338 -0.163 -0.176 -0.362 RESID 31 (T): -5.421 0.035 0.269 -2.431 0.444 0.079 RESID 32 (V): -4.000 -0.080 1.144 -1.105 -0.676 -0.693 RESID 33 (A): 0.435 0.134 0.811 0.399 0.240 0.271 RESID 34 (S): 0.064 0.204 0.452 0.977 0.537 -0.152 RESID 35 (L): 4.864 -0.116 -0.027 0.920 0.432 0.108 RESID 36 (K): -1.210 1.104 1.792 -1.078 2.319 0.203 RESID 37 (D): -0.587 0.146 -0.517 0.274 0.026 -0.648 RESID 38 (M): 3.158 0.073 -0.476 -0.204 1.127 0.298 RESID 39 (V): -1.943 0.136 0.347 0.580 1.015 0.801 RESID 40 (F): 2.003 0.120 0.737 -1.292 -0.345 0.708 RESID 41 (L): 1.976 0.018 0.697 0.459 0.151 -0.459 RESID 42 (D): -2.370 0.197 0.189 0.094 0.549 -0.447 RESID 43 (Y): -0.281 -0.425 0.426 1.053 1.101 0.218 RESID 44 (G): 0.143 ----- -0.803 0.291 ----- -0.149 RESID 45 (F): -2.903 0.493 -2.657 -3.810 -0.146 -1.495 RESID 46 (P): ----- -0.426 ----- ----- ----- ----- RESID 47 (P): ----- -0.057 1.208 1.293 1.359 ----- RESID 48 (V): -5.471 0.182 -1.874 -0.560 -0.084 0.023 RESID 49 (L): -0.416 0.427 -3.750 -2.720 -0.690 0.509 RESID 50 (Q): -2.239 -0.296 ----- 0.689 4.251 -1.176 RESID 52 (W): ----- -0.758 -1.843 -0.622 -1.748 ----- RESID 53 (V): 2.423 -0.811 -0.407 -4.476 -0.619 -1.000 RESID 54 (I): -3.571 -0.040 ----- 1.445 0.688 -0.640 RESID 55 (G): ----- ----- -0.509 1.452 ----- ----- RESID 56 (Q): -6.744 -0.197 -0.457 -0.552 0.324 0.396 RESID 57 (R): 5.533 0.012 0.951 1.535 -3.747 0.701 RESID 58 (L): -6.171 -0.603 ----- ----- ----- -0.164 RESID 59 (A): -10.885 -0.053 ----- 0.768 0.540 -0.633 RESID 60 (R): -5.931 0.247 2.016 -1.123 -1.756 -0.149 RESID 61 (D): -6.477 -0.079 -1.230 0.094 0.737 -0.400 RESID 62 (Q): -4.930 0.440 -0.474 -2.155 -0.454 0.010 RESID 63 (E): 1.060 0.418 -0.318 -1.613 0.895 -0.411 RESID 64 (T): -8.331 0.651 1.788 -3.996 2.497 -0.319 RESID 65 (L): -2.340 -0.014 1.867 0.744 -1.977 -0.769 RESID 66 (H): 3.076 -0.092 1.661 0.947 1.539 1.059 RESID 67 (S): 2.278 -0.025 -1.550 0.112 -0.338 0.026 RESID 68 (H): 0.105 0.287 -1.519 -0.709 0.438 -0.663 RESID 69 (G): -0.161 ----- 0.040 0.779 ----- -0.250 RESID 70 (V): 0.459 -0.062 -1.810 1.455 1.492 -0.089 RESID 71 (R): -1.103 0.702 -0.862 -1.714 3.908 1.005 RESID 72 (Q): 4.960 0.461 -0.304 0.822 1.393 1.071 RESID 73 (N): -0.236 0.447 1.227 0.919 0.040 0.481 RESID 74 (G): 4.931 ----- 1.470 1.387 ----- 1.990 RESID 75 (D): 0.546 0.283 -0.754 1.890 -0.727 0.591 RESID 76 (S): -4.745 0.224 1.217 0.766 1.027 -0.355 RESID 77 (A): -2.228 -0.092 -1.072 0.408 1.710 -0.474 RESID 78 (Y): 0.253 -0.462 -1.145 0.250 -1.558 0.071 RESID 79 (L): -1.853 -0.900 -1.152 -0.742 -3.115 -1.204 RESID 80 (Y): -1.949 ----- ----- -0.074 -3.319 -0.497 RESID 81 (L): ----- 0.513 ----- -0.692 -2.278 ----- RESID 82 (L): 0.744 0.013 -1.074 -0.019 -0.038 0.300 RESID 83 (S): -3.339 -0.118 1.202 -1.167 2.473 -0.377 RESID 84 (A): 1.937 -0.334 2.394 1.521 -2.461 0.016 RESID 85 (R): 0.360 -0.172 -0.132 1.328 -3.404 -0.205 RESID 86 (N): -1.027 0.063 0.995 -0.425 0.868 -0.221 RESID 87 (T): -0.434 -0.119 0.817 0.240 -0.026 0.319 RESID 88 (S): -0.256 -0.109 -1.097 0.032 -0.292 0.114 RESID 89 (L): 0.756 0.310 -1.169 -0.849 0.916 -0.192 DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 78 Average Difference: 0.679 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 90 Average Difference: -0.028 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 76 Average Difference: 0.112 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 85 Average Difference: 0.060 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.552 ppm Count: 80 Average Difference: -0.087 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 78 Average Difference: 0.043 +/- 0.605 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.379 0.075 RESID 2 (P): CA 62.487 62.487 64.472 -1.985 RESID 2 (P): CB 32.601 32.601 31.726 0.875 RESID 3 (T): HA 4.371 4.371 4.295 0.076 RESID 3 (T): C 173.814 173.814 173.943 -0.129 RESID 3 (T): CA 62.259 62.259 62.656 -0.397 RESID 3 (T): CB 69.831 69.831 67.001 2.830 RESID 4 (Q): N 122.555 122.555 121.766 0.789 RESID 4 (Q): HA 4.387 4.387 4.402 -0.015 RESID 4 (Q): C 174.673 174.673 175.900 -1.227 RESID 4 (Q): CA 55.794 55.794 55.006 0.788 RESID 4 (Q): CB 30.059 30.059 29.922 0.137 RESID 4 (Q): H 8.496 8.496 8.216 0.280 RESID 5 (D): N 120.261 120.261 119.623 0.638 RESID 5 (D): HA 4.838 4.838 4.890 -0.052 RESID 5 (D): C 176.245 176.245 175.711 0.534 RESID 5 (D): CA 54.537 54.537 54.434 0.103 RESID 5 (D): CB 41.754 41.754 41.498 0.256 RESID 5 (D): H 7.927 7.927 8.437 -0.510 RESID 6 (I): N 118.229 118.229 114.357 3.872 RESID 6 (I): HA 4.675 4.675 4.684 -0.009 RESID 6 (I): C 174.352 174.352 174.584 -0.232 RESID 6 (I): CA 59.262 59.262 59.065 0.197 RESID 6 (I): CB 42.503 42.503 41.423 1.080 RESID 6 (I): H 9.113 9.113 8.850 0.263 RESID 7 (R): N 123.019 123.019 122.953 0.066 RESID 7 (R): HA 5.082 5.082 5.084 -0.002 RESID 7 (R): C 173.889 173.889 174.948 -1.059 RESID 7 (R): CA 54.860 54.860 55.441 -0.581 RESID 7 (R): CB 30.423 30.423 31.559 -1.136 RESID 7 (R): H 8.704 8.704 8.725 -0.021 RESID 8 (L): N 130.483 130.483 125.905 4.578 RESID 8 (L): HA 4.742 4.742 5.014 -0.272 RESID 8 (L): C 174.510 174.510 174.577 -0.067 RESID 8 (L): CA 53.539 53.539 53.033 0.506 RESID 8 (L): CB 47.099 47.099 45.806 1.294 RESID 8 (L): H 9.566 9.566 9.427 0.139 RESID 9 (W): N 130.399 130.399 126.613 3.786 RESID 9 (W): HA 5.181 5.181 5.093 0.088 RESID 9 (W): C 175.670 175.670 175.627 0.043 RESID 9 (W): CA 57.128 57.128 54.026 3.102 RESID 9 (W): CB 30.960 30.960 30.149 0.810 RESID 9 (W): H 8.821 8.821 8.876 -0.055 RESID 10 (V): N 125.037 125.037 122.939 2.098 RESID 10 (V): HA 4.604 4.604 4.492 0.112 RESID 10 (V): C 173.167 173.167 175.519 -2.352 RESID 10 (V): CA 60.422 60.422 60.522 -0.100 RESID 10 (V): CB 34.287 34.287 33.829 0.458 RESID 10 (V): H 9.731 9.731 8.902 0.829 RESID 11 (S): N 126.607 126.607 123.427 3.180 RESID 11 (S): HA 3.758 3.758 4.608 -0.850 RESID 11 (S): CA 62.299 62.299 58.395 3.904 RESID 11 (S): CB 62.682 62.682 62.709 -0.027 RESID 11 (S): H 9.211 9.211 9.005 0.206 RESID 12 (V): N 125.021 125.021 126.718 -1.697 RESID 12 (V): HA 4.517 4.517 4.698 -0.181 RESID 12 (V): C 174.817 174.817 174.686 0.131 RESID 12 (V): CA 60.614 60.614 60.889 -0.275 RESID 12 (V): CB 32.316 32.316 34.287 -1.971 RESID 12 (V): H 8.465 8.465 9.355 -0.890 RESID 13 (E): N 129.436 129.436 127.648 1.788 RESID 13 (E): HA 4.972 4.972 5.413 -0.441 RESID 13 (E): CA 54.600 54.600 54.538 0.062 RESID 13 (E): CB 32.428 32.428 33.714 -1.286 RESID 13 (E): H 8.650 8.650 8.774 -0.124 RESID 14 (D): N 129.228 129.228 124.738 4.490 RESID 14 (D): HA 4.648 4.648 4.987 -0.339 RESID 14 (D): C 177.187 177.187 177.142 0.045 RESID 14 (D): CA 52.532 52.532 52.465 0.067 RESID 14 (D): CB 41.526 41.526 43.527 -2.001 RESID 14 (D): H 10.531 10.531 9.170 1.361 RESID 15 (A): N 118.952 118.952 128.546 -9.594 RESID 15 (A): HA 4.228 4.228 4.246 -0.018 RESID 15 (A): C 178.364 178.364 178.928 -0.564 RESID 15 (A): CA 54.174 54.174 54.243 -0.069 RESID 15 (A): CB 18.177 18.177 19.002 -0.825 RESID 15 (A): H 8.382 8.382 8.474 -0.092 RESID 16 (Q): N 116.834 116.834 116.244 0.590 RESID 16 (Q): HA 4.334 4.334 4.325 0.009 RESID 16 (Q): C 174.890 174.890 176.155 -1.265 RESID 16 (Q): CA 55.586 55.586 54.925 0.661 RESID 16 (Q): CB 28.352 28.352 27.936 0.416 RESID 16 (Q): H 8.142 8.142 8.766 -0.624 RESID 17 (M): N 112.753 112.753 114.270 -1.517 RESID 17 (M): HA 3.909 3.909 4.071 -0.162 RESID 17 (M): CA 57.314 57.314 56.480 0.834 RESID 17 (M): CB 29.175 29.175 29.682 -0.507 RESID 17 (M): H 8.247 8.247 8.240 0.007 RESID 18 (H): HA 4.390 4.390 4.795 -0.405 RESID 18 (H): C 173.239 173.239 174.427 -1.188 RESID 18 (H): CA 56.570 56.570 55.751 0.819 RESID 19 (T): N 129.632 129.632 122.184 7.448 RESID 19 (T): HA 5.545 5.545 5.227 0.318 RESID 19 (T): C 174.341 174.341 173.620 0.721 RESID 19 (T): CA 60.832 60.832 61.533 -0.701 RESID 19 (T): CB 71.028 71.028 69.602 1.426 RESID 19 (T): H 9.109 9.109 8.550 0.559 RESID 20 (V): N 121.665 121.665 127.007 -5.342 RESID 20 (V): HA 4.501 4.501 4.599 -0.098 RESID 20 (V): C 173.602 173.602 174.582 -0.980 RESID 20 (V): CA 60.248 60.248 60.586 -0.337 RESID 20 (V): CB 35.361 35.361 36.283 -0.922 RESID 20 (V): H 8.558 8.558 9.211 -0.653 RESID 21 (T): N 116.545 116.545 120.869 -4.324 RESID 21 (T): HA 5.091 5.091 5.098 -0.007 RESID 21 (T): C 174.320 174.320 173.313 1.007 RESID 21 (T): CA 60.221 60.221 60.602 -0.382 RESID 21 (T): CB 70.340 70.340 69.624 0.716 RESID 21 (T): H 8.095 8.095 8.195 -0.100 RESID 22 (I): N 120.515 120.515 119.054 1.461 RESID 22 (I): HA 4.565 4.565 4.679 -0.114 RESID 22 (I): C 172.820 172.820 173.722 -0.902 RESID 22 (I): CA 59.696 59.696 58.839 0.857 RESID 22 (I): CB 42.401 42.401 40.979 1.422 RESID 22 (I): H 8.785 8.785 8.543 0.242 RESID 23 (W): N 119.389 119.389 122.619 -3.230 RESID 23 (W): HA 5.556 5.556 5.508 0.048 RESID 23 (W): C 176.322 176.322 175.736 0.586 RESID 23 (W): CA 55.849 55.849 55.894 -0.045 RESID 23 (W): CB 31.442 31.442 32.684 -1.242 RESID 23 (W): H 8.222 8.222 9.663 -1.441 RESID 24 (L): N 122.032 122.032 127.423 -5.391 RESID 24 (L): HA 4.970 4.970 4.876 0.094 RESID 24 (L): C 176.063 176.063 175.761 0.302 RESID 24 (L): CA 52.922 52.922 54.263 -1.341 RESID 24 (L): CB 46.630 46.630 44.682 1.948 RESID 24 (L): H 9.252 9.252 9.581 -0.329 RESID 25 (T): N 120.424 120.424 122.258 -1.834 RESID 25 (T): HA 5.075 5.075 5.330 -0.255 RESID 25 (T): C 174.406 174.406 173.999 0.407 RESID 25 (T): CA 62.746 62.746 61.653 1.093 RESID 25 (T): CB 68.515 68.515 68.659 -0.144 RESID 25 (T): H 8.872 8.872 8.556 0.316 RESID 26 (V): N 118.229 118.229 120.890 -2.661 RESID 26 (V): HA 4.737 4.737 4.984 -0.247 RESID 26 (V): C 173.368 173.368 173.770 -0.402 RESID 26 (V): CA 58.056 58.056 58.758 -0.702 RESID 26 (V): CB 35.815 35.815 36.007 -0.192 RESID 26 (V): H 9.122 9.122 9.348 -0.226 RESID 27 (R): N 116.527 116.527 117.290 -0.763 RESID 27 (R): HA 5.149 5.149 4.943 0.206 RESID 27 (R): C 176.077 176.077 174.982 1.095 RESID 27 (R): CA 52.857 52.857 52.709 0.147 RESID 27 (R): CB 32.823 32.823 29.359 3.464 RESID 27 (R): H 7.222 7.222 7.900 -0.678 RESID 28 (P): HA 4.151 4.151 4.325 -0.174 RESID 28 (P): C 175.257 175.257 178.028 -2.771 RESID 28 (P): CA 65.025 65.025 65.299 -0.274 RESID 28 (P): CB 32.056 32.056 31.807 0.249 RESID 29 (D): N 111.072 111.072 117.381 -6.309 RESID 29 (D): HA 4.553 4.553 4.450 0.103 RESID 29 (D): C 175.709 175.709 176.774 -1.065 RESID 29 (D): CA 53.505 53.505 55.804 -2.299 RESID 29 (D): CB 39.647 39.647 40.904 -1.257 RESID 29 (D): H 8.088 8.088 8.497 -0.409 RESID 30 (M): N 120.062 120.062 117.289 2.773 RESID 30 (M): HA 4.382 4.382 4.306 0.076 RESID 30 (M): C 175.622 175.622 175.622 0.000 RESID 30 (M): CA 56.377 56.377 57.078 -0.701 RESID 30 (M): CB 34.624 34.624 33.335 1.289 RESID 30 (M): H 7.624 7.624 7.842 -0.218 RESID 31 (T): N 111.012 111.012 111.994 -0.982 RESID 31 (T): HA 4.786 4.786 4.907 -0.121 RESID 31 (T): C 176.588 176.588 175.863 0.725 RESID 31 (T): CA 59.943 59.943 59.726 0.217 RESID 31 (T): CB 70.983 70.983 70.942 0.041 RESID 31 (T): H 8.215 8.215 8.061 0.154 RESID 32 (V): N 123.255 123.255 125.189 -1.934 RESID 32 (V): HA 3.225 3.225 3.319 -0.094 RESID 32 (V): C 177.968 177.968 177.012 0.956 RESID 32 (V): CA 65.999 65.999 66.355 -0.355 RESID 32 (V): CB 30.713 30.713 30.826 -0.113 RESID 32 (V): H 8.297 8.297 8.541 -0.244 RESID 33 (A): N 122.978 122.978 122.775 0.203 RESID 33 (A): HA 3.882 3.882 3.907 -0.025 RESID 33 (A): C 180.224 180.224 179.984 0.240 RESID 33 (A): CA 56.008 56.008 55.462 0.546 RESID 33 (A): CB 18.111 18.111 18.071 0.040 RESID 33 (A): H 9.131 9.131 8.671 0.460 RESID 34 (S): N 115.295 115.295 115.174 0.121 RESID 34 (S): HA 4.293 4.293 4.115 0.178 RESID 34 (S): C 177.116 177.116 176.685 0.431 RESID 34 (S): CA 62.234 62.234 61.435 0.799 RESID 34 (S): CB 63.411 63.411 62.914 0.496 RESID 34 (S): H 7.871 7.871 8.054 -0.183 RESID 35 (L): N 128.157 128.157 123.666 4.491 RESID 35 (L): HA 3.993 3.993 4.102 -0.109 RESID 35 (L): C 177.717 177.717 177.747 -0.030 RESID 35 (L): CA 58.471 58.471 57.522 0.949 RESID 35 (L): CB 42.070 42.070 41.525 0.545 RESID 35 (L): H 8.162 8.162 8.073 0.089 RESID 36 (K): N 117.875 117.875 119.022 -1.147 RESID 36 (K): HA 5.033 5.033 4.073 0.960 RESID 36 (K): C 181.061 181.061 178.902 2.159 RESID 36 (K): CA 58.738 58.738 60.027 -1.289 RESID 36 (K): CB 34.115 34.115 31.949 2.166 RESID 36 (K): H 8.632 8.632 8.450 0.182 RESID 37 (D): N 119.795 119.795 119.651 0.144 RESID 37 (D): HA 4.648 4.648 4.487 0.161 RESID 37 (D): C 178.132 178.132 178.781 -0.649 RESID 37 (D): CA 57.836 57.836 57.219 0.617 RESID 37 (D): CB 40.913 40.913 40.923 -0.010 RESID 37 (D): H 7.717 7.717 8.064 -0.347 RESID 38 (M): N 121.795 121.795 118.421 3.374 RESID 38 (M): HA 4.155 4.155 4.095 0.060 RESID 38 (M): C 178.173 178.173 178.546 -0.373 RESID 38 (M): CA 59.353 59.353 59.505 -0.152 RESID 38 (M): CB 33.482 33.482 32.473 1.009 RESID 38 (M): H 8.140 8.140 8.090 0.050 RESID 39 (V): N 117.909 117.909 120.195 -2.286 RESID 39 (V): HA 4.004 4.004 3.747 0.257 RESID 39 (V): C 178.553 178.553 177.861 0.692 RESID 39 (V): CA 66.942 66.942 67.794 -0.852 RESID 39 (V): CB 31.586 31.586 31.427 0.159 RESID 39 (V): H 8.572 8.572 7.966 0.606 RESID 40 (F): N 123.823 123.823 120.665 3.158 RESID 40 (F): HA 4.557 4.557 4.625 -0.068 RESID 40 (F): C 178.491 178.491 177.561 0.930 RESID 40 (F): CA 60.294 60.294 61.032 -0.738 RESID 40 (F): CB 38.633 38.633 39.011 -0.378 RESID 40 (F): H 8.707 8.707 7.767 0.940 RESID 41 (L): N 121.596 121.596 119.327 2.269 RESID 41 (L): HA 3.604 3.604 3.553 0.051 RESID 41 (L): C 178.955 178.955 178.269 0.686 RESID 41 (L): CA 58.016 58.016 57.462 0.554 RESID 41 (L): CB 41.634 41.634 41.510 0.124 RESID 41 (L): H 8.159 8.159 7.706 0.453 RESID 42 (D): N 116.260 116.260 118.712 -2.452 RESID 42 (D): HA 4.382 4.382 4.268 0.114 RESID 42 (D): C 177.471 177.471 177.437 0.034 RESID 42 (D): CA 56.430 56.430 56.495 -0.065 RESID 42 (D): CB 41.607 41.607 41.281 0.326 RESID 42 (D): H 8.026 8.026 8.639 -0.613 RESID 43 (Y): N 114.787 114.787 115.203 -0.416 RESID 43 (Y): HA 4.225 4.225 4.734 -0.509 RESID 43 (Y): C 176.379 176.379 175.953 0.426 RESID 43 (Y): CA 58.827 58.827 58.161 0.666 RESID 43 (Y): CB 39.759 39.759 39.239 0.520 RESID 43 (Y): H 8.282 8.282 8.201 0.081 RESID 44 (G): N 107.866 107.866 108.023 -0.157 RESID 44 (G): C 174.338 174.338 175.125 -0.787 RESID 44 (G): CA 45.762 45.762 45.634 0.128 RESID 44 (G): H 7.826 7.826 7.990 -0.164 RESID 45 (F): N 119.343 119.343 121.380 -2.037 RESID 45 (F): HA 5.388 5.388 4.557 0.831 RESID 45 (F): C 172.635 172.635 174.914 -2.279 RESID 45 (F): CA 51.988 51.988 55.446 -3.458 RESID 45 (F): CB 37.800 37.800 38.507 -0.707 RESID 45 (F): H 6.212 6.212 7.782 -1.570 RESID 46 (P): HA 4.212 4.212 4.899 -0.687 RESID 47 (P): HA 4.176 4.176 4.319 -0.143 RESID 47 (P): C 178.700 178.700 178.724 -0.024 RESID 47 (P): CA 66.726 66.726 65.251 1.475 RESID 47 (P): CB 32.743 32.743 31.572 1.171 RESID 48 (V): N 111.371 111.371 117.744 -6.373 RESID 48 (V): HA 4.082 4.082 3.848 0.234 RESID 48 (V): C 175.948 175.948 176.309 -0.361 RESID 48 (V): CA 63.796 63.796 65.203 -1.407 RESID 48 (V): CB 31.501 31.501 31.747 -0.246 RESID 48 (V): H 7.862 7.862 7.941 -0.079 RESID 49 (L): N 117.787 117.787 119.148 -1.361 RESID 49 (L): HA 4.517 4.517 4.588 -0.070 RESID 49 (L): C 175.490 175.490 177.072 -1.582 RESID 49 (L): CA 53.901 53.901 53.927 -0.026 RESID 49 (L): CB 40.992 40.992 41.781 -0.789 RESID 49 (L): H 7.648 7.648 7.946 -0.298 RESID 50 (Q): N 117.064 117.064 119.763 -2.699 RESID 50 (Q): HA 4.170 4.170 4.225 -0.055 RESID 50 (Q): CA 56.010 56.010 55.980 0.030 RESID 50 (Q): CB 31.370 31.370 26.637 4.732 RESID 50 (Q): H 7.376 7.376 7.870 -0.494 RESID 52 (W): HA 4.353 4.353 5.106 -0.753 RESID 52 (W): C 174.868 174.868 176.431 -1.563 RESID 52 (W): CA 56.727 56.727 57.242 -0.514 RESID 52 (W): CB 28.934 28.934 31.175 -2.241 RESID 53 (V): N 126.326 126.326 124.151 2.175 RESID 53 (V): HA 3.677 3.677 4.420 -0.743 RESID 53 (V): C 173.943 173.943 174.213 -0.270 RESID 53 (V): CA 57.070 57.070 61.675 -4.605 RESID 53 (V): CB 34.037 34.037 34.047 -0.010 RESID 53 (V): H 8.525 8.525 9.448 -0.923 RESID 54 (I): N 122.310 122.310 124.869 -2.559 RESID 54 (I): HA 4.654 4.654 4.260 0.394 RESID 54 (I): CA 60.762 60.762 60.475 0.287 RESID 54 (I): CB 41.000 41.000 41.471 -0.471 RESID 54 (I): H 8.006 8.006 8.484 -0.478 RESID 55 (G): C 175.471 175.471 175.252 0.219 RESID 55 (G): CA 48.013 48.013 46.539 1.474 RESID 56 (Q): N 111.690 111.690 118.740 -7.050 RESID 56 (Q): HA 3.927 3.927 4.261 -0.334 RESID 56 (Q): C 175.683 175.683 175.680 0.003 RESID 56 (Q): CA 57.041 57.041 56.296 0.745 RESID 56 (Q): CB 28.691 28.691 28.667 0.024 RESID 56 (Q): H 8.972 8.972 8.365 0.607 RESID 57 (R): N 120.629 120.629 119.307 1.322 RESID 57 (R): HA 4.506 4.506 4.541 -0.035 RESID 57 (R): C 175.232 175.232 174.579 0.653 RESID 57 (R): CA 55.676 55.676 55.133 0.543 RESID 57 (R): CB 29.239 29.239 32.717 -3.478 RESID 57 (R): H 8.505 8.505 7.574 0.931 RESID 58 (L): N 114.814 114.814 124.026 -9.212 RESID 58 (L): HA 3.767 3.767 4.637 -0.870 RESID 58 (L): H 8.371 8.371 8.482 -0.111 RESID 59 (A): N 115.826 115.826 123.117 -7.291 RESID 59 (A): HA 4.302 4.302 4.274 0.028 RESID 59 (A): CA 52.526 52.526 52.968 -0.442 RESID 59 (A): CB 18.074 18.074 17.358 0.716 RESID 59 (A): H 7.955 7.955 8.430 -0.475 RESID 60 (R): N 115.166 115.166 121.765 -6.599 RESID 60 (R): HA 4.507 4.507 4.576 -0.069 RESID 60 (R): C 178.429 178.429 176.004 2.425 RESID 60 (R): CA 55.323 55.323 55.696 -0.373 RESID 60 (R): CB 29.089 29.089 31.329 -2.240 RESID 60 (R): H 7.917 7.917 8.245 -0.328 RESID 61 (D): N 119.389 119.389 124.689 -5.300 RESID 61 (D): HA 4.214 4.214 4.299 -0.085 RESID 61 (D): C 176.880 176.880 177.100 -0.220 RESID 61 (D): CA 57.979 57.979 56.235 1.744 RESID 61 (D): CB 41.514 41.514 40.268 1.246 RESID 61 (D): H 8.309 8.309 8.829 -0.520 RESID 62 (Q): N 113.090 113.090 116.636 -3.546 RESID 62 (Q): HA 4.465 4.465 4.064 0.401 RESID 62 (Q): C 176.397 176.397 176.562 -0.165 RESID 62 (Q): CA 56.350 56.350 56.994 -0.644 RESID 62 (Q): CB 28.096 28.096 28.630 -0.534 RESID 62 (Q): H 8.611 8.611 8.131 0.480 RESID 63 (E): N 119.851 119.851 119.930 -0.079 RESID 63 (E): HA 4.557 4.557 4.292 0.265 RESID 63 (E): C 176.236 176.236 176.700 -0.464 RESID 63 (E): CA 55.369 55.369 55.850 -0.481 RESID 63 (E): CB 31.040 31.040 30.605 0.435 RESID 63 (E): H 7.885 7.885 7.466 0.419 RESID 64 (T): N 108.125 108.125 118.960 -10.835 RESID 64 (T): HA 4.988 4.988 4.457 0.531 RESID 64 (T): C 178.372 178.372 176.330 2.042 RESID 64 (T): CA 59.940 59.940 63.506 -3.566 RESID 64 (T): CB 71.802 71.802 69.338 2.464 RESID 64 (T): H 8.368 8.368 8.612 -0.244 RESID 65 (L): N 122.800 122.800 124.408 -1.608 RESID 65 (L): HA 3.943 3.943 3.997 -0.054 RESID 65 (L): C 180.730 180.730 179.205 1.525 RESID 65 (L): CA 58.964 58.964 58.481 0.483 RESID 65 (L): CB 39.337 39.337 41.356 -2.019 RESID 65 (L): H 8.679 8.679 9.302 -0.623 RESID 66 (H): N 121.587 121.587 119.635 1.952 RESID 66 (H): HA 4.392 4.392 4.567 -0.175 RESID 66 (H): C 179.970 179.970 177.756 2.214 RESID 66 (H): CA 60.281 60.281 59.850 0.431 RESID 66 (H): CB 30.891 30.891 29.872 1.020 RESID 66 (H): H 9.432 9.432 8.516 0.916 RESID 67 (S): N 117.711 117.711 114.394 3.317 RESID 67 (S): HA 4.226 4.226 4.281 -0.055 RESID 67 (S): C 175.051 175.051 175.726 -0.675 RESID 67 (S): CA 61.625 61.625 60.751 0.874 RESID 67 (S): CB 62.901 62.901 62.743 0.158 RESID 67 (S): H 8.211 8.211 8.153 0.058 RESID 68 (H): N 119.139 119.139 122.206 -3.067 RESID 68 (H): HA 4.658 4.658 4.760 -0.102 RESID 68 (H): C 174.308 174.308 175.726 -1.418 RESID 68 (H): CA 56.928 56.928 55.507 1.421 RESID 68 (H): CB 30.638 30.638 29.294 1.344 RESID 68 (H): H 7.607 7.607 7.812 -0.205 RESID 69 (G): N 106.147 106.147 107.649 -1.502 RESID 69 (G): C 173.849 173.849 174.107 -0.258 RESID 69 (G): CA 45.692 45.692 45.009 0.683 RESID 69 (G): H 7.894 7.894 8.057 -0.163 RESID 70 (V): N 121.814 121.814 120.069 1.745 RESID 70 (V): HA 3.980 3.980 3.935 0.045 RESID 70 (V): C 174.721 174.721 174.916 -0.195 RESID 70 (V): CA 63.533 63.533 64.154 -0.621 RESID 70 (V): CB 30.386 30.386 30.937 -0.551 RESID 70 (V): H 7.384 7.384 7.097 0.287 RESID 71 (R): N 123.713 123.713 125.588 -1.875 RESID 71 (R): HA 4.575 4.575 4.625 -0.050 RESID 71 (R): C 175.249 175.249 175.512 -0.263 RESID 71 (R): CA 56.102 56.102 56.247 -0.145 RESID 71 (R): CB 35.020 35.020 33.868 1.152 RESID 71 (R): H 9.319 9.319 9.946 -0.627 RESID 72 (Q): N 119.592 119.592 117.623 1.969 RESID 72 (Q): HA 4.832 4.832 4.486 0.346 RESID 72 (Q): C 173.470 173.470 173.194 0.276 RESID 72 (Q): CA 54.329 54.329 53.195 1.134 RESID 72 (Q): CB 32.503 32.503 31.656 0.847 RESID 72 (Q): H 8.935 8.935 8.320 0.615 RESID 73 (N): N 118.123 118.123 118.602 -0.479 RESID 73 (N): HA 4.862 4.862 4.388 0.474 RESID 73 (N): C 177.428 177.428 176.156 1.272 RESID 73 (N): CA 54.541 54.541 53.909 0.632 RESID 73 (N): CB 38.640 38.640 38.332 0.308 RESID 73 (N): H 8.744 8.744 8.505 0.239 RESID 74 (G): N 111.694 111.694 110.695 0.999 RESID 74 (G): C 174.666 174.666 173.521 1.145 RESID 74 (G): CA 45.472 45.472 44.154 1.318 RESID 74 (G): H 9.779 9.779 8.907 0.872 RESID 75 (D): N 122.267 122.267 120.970 1.297 RESID 75 (D): HA 4.884 4.884 4.534 0.350 RESID 75 (D): C 173.996 173.996 175.005 -1.009 RESID 75 (D): CA 56.140 56.140 54.371 1.769 RESID 75 (D): CB 41.715 41.715 42.022 -0.307 RESID 75 (D): H 7.923 7.923 7.291 0.632 RESID 76 (S): N 111.974 111.974 115.993 -4.019 RESID 76 (S): HA 5.922 5.922 5.733 0.189 RESID 76 (S): C 174.149 174.149 173.191 0.958 RESID 76 (S): CA 57.643 57.643 57.305 0.338 RESID 76 (S): CB 67.833 67.833 67.015 0.818 RESID 76 (S): H 8.229 8.229 8.274 -0.045 RESID 77 (A): N 121.293 121.293 123.825 -2.532 RESID 77 (A): HA 4.801 4.801 4.888 -0.087 RESID 77 (A): C 173.571 173.571 174.644 -1.073 RESID 77 (A): CA 51.411 51.411 51.247 0.164 RESID 77 (A): CB 24.258 24.258 23.086 1.172 RESID 77 (A): H 8.672 8.672 9.194 -0.522 RESID 78 (Y): N 119.415 119.415 119.836 -0.421 RESID 78 (Y): HA 4.735 4.735 5.273 -0.538 RESID 78 (Y): C 172.382 172.382 173.813 -1.431 RESID 78 (Y): CA 57.602 57.602 57.372 0.230 RESID 78 (Y): CB 41.018 41.018 42.054 -1.036 RESID 78 (Y): H 8.521 8.521 8.324 0.197 RESID 79 (L): N 125.101 125.101 125.950 -0.849 RESID 79 (L): HA 4.030 4.030 5.050 -1.020 RESID 79 (L): C 173.140 173.140 174.048 -0.908 RESID 79 (L): CA 52.541 52.541 53.197 -0.656 RESID 79 (L): CB 42.280 42.280 46.380 -4.100 RESID 79 (L): H 8.218 8.218 9.467 -1.249 RESID 80 (Y): N 126.713 126.713 125.103 1.610 RESID 80 (Y): CA 56.561 56.561 56.330 0.231 RESID 80 (Y): CB 37.303 37.303 42.295 -4.992 RESID 80 (Y): H 9.016 9.016 9.391 -0.375 RESID 81 (L): HA 4.982 4.982 4.553 0.429 RESID 81 (L): CA 52.500 52.500 52.789 -0.289 RESID 81 (L): CB 41.961 41.961 44.733 -2.772 RESID 82 (L): N 124.459 124.459 122.986 1.473 RESID 82 (L): HA 4.354 4.354 4.233 0.121 RESID 82 (L): C 176.500 176.500 177.408 -0.908 RESID 82 (L): CA 53.904 53.904 54.548 -0.644 RESID 82 (L): CB 42.758 42.758 42.890 -0.132 RESID 82 (L): H 8.898 8.898 8.356 0.542 RESID 83 (S): N 113.203 113.203 115.148 -1.945 RESID 83 (S): HA 4.351 4.351 4.182 0.169 RESID 83 (S): C 174.662 174.662 174.930 -0.268 RESID 83 (S): CA 58.099 58.099 59.129 -1.030 RESID 83 (S): CB 64.197 64.197 63.375 0.822 RESID 83 (S): H 8.277 8.277 8.448 -0.171 RESID 84 (A): N 126.171 126.171 123.929 2.242 RESID 84 (A): HA 4.290 4.290 4.324 -0.034 RESID 84 (A): C 177.502 177.502 176.645 0.857 RESID 84 (A): CA 52.550 52.550 52.208 0.342 RESID 84 (A): CB 19.386 19.386 19.527 -0.141 RESID 84 (A): H 8.494 8.494 7.762 0.732 RESID 85 (R): N 119.720 119.720 120.486 -0.766 RESID 85 (R): HA 4.269 4.269 4.404 -0.135 RESID 85 (R): C 175.930 175.930 175.311 0.619 RESID 85 (R): CA 56.146 56.146 54.633 1.513 RESID 85 (R): CB 30.844 30.844 32.309 -1.465 RESID 85 (R): H 8.338 8.338 8.350 -0.012 RESID 86 (N): N 119.902 119.902 119.165 0.737 RESID 86 (N): HA 4.784 4.784 4.682 0.102 RESID 86 (N): C 175.451 175.451 176.006 -0.555 RESID 86 (N): CA 53.418 53.418 54.266 -0.848 RESID 86 (N): CB 38.821 38.821 39.257 -0.436 RESID 86 (N): H 8.514 8.514 8.540 -0.026 RESID 87 (T): N 114.204 114.204 116.695 -2.491 RESID 87 (T): HA 4.306 4.306 4.175 0.131 RESID 87 (T): C 174.492 174.492 174.266 0.226 RESID 87 (T): CA 62.025 62.025 62.523 -0.498 RESID 87 (T): CB 69.679 69.679 67.826 1.853 RESID 87 (T): H 8.131 8.131 8.472 -0.341 RESID 88 (S): N 117.855 117.855 119.420 -1.565 RESID 88 (S): HA 4.498 4.498 4.379 0.119 RESID 88 (S): C 174.238 174.238 175.859 -1.621 RESID 88 (S): CA 58.503 58.503 58.877 -0.374 RESID 88 (S): CB 63.837 63.837 64.471 -0.634 RESID 88 (S): H 8.310 8.310 8.699 -0.389 RESID 89 (L): N 124.161 124.161 126.553 -2.392 RESID 89 (L): HA 4.376 4.376 4.174 0.202 RESID 89 (L): C 176.159 176.159 177.399 -1.240 RESID 89 (L): CA 55.251 55.251 56.438 -1.187 RESID 89 (L): CB 42.462 42.462 42.101 0.361 RESID 89 (L): H 8.266 8.266 8.589 -0.323 N HA C CA CB H RESID 3 (T): ----- 0.076 -0.129 -0.397 2.830 ----- RESID 4 (Q): 0.789 -0.015 -1.227 0.788 0.137 0.280 RESID 5 (D): 0.638 -0.052 0.534 0.103 0.256 -0.510 RESID 6 (I): 3.872 -0.009 -0.232 0.197 1.080 0.263 RESID 7 (R): 0.066 -0.002 -1.059 -0.581 -1.136 -0.021 RESID 8 (L): 4.578 -0.272 -0.067 0.506 1.294 0.139 RESID 9 (W): 3.786 0.088 0.043 3.102 0.810 -0.055 RESID 10 (V): 2.098 0.112 -2.352 -0.100 0.458 0.829 RESID 11 (S): 3.180 -0.850 ----- 3.904 -0.027 0.206 RESID 12 (V): -1.697 -0.181 0.131 -0.275 -1.971 -0.890 RESID 13 (E): 1.788 -0.441 ----- 0.062 -1.286 -0.124 RESID 14 (D): 4.490 -0.339 0.045 0.067 -2.001 1.361 RESID 15 (A): -9.594 -0.018 -0.564 -0.069 -0.825 -0.092 RESID 16 (Q): 0.590 0.009 -1.265 0.661 0.416 -0.624 RESID 17 (M): -1.517 -0.162 ----- 0.834 -0.507 0.007 RESID 18 (H): ----- -0.405 -1.188 0.819 ----- ----- RESID 19 (T): 7.448 0.318 0.721 -0.701 1.426 0.559 RESID 20 (V): -5.342 -0.098 -0.980 -0.337 -0.922 -0.653 RESID 21 (T): -4.324 -0.007 1.007 -0.382 0.716 -0.100 RESID 22 (I): 1.461 -0.114 -0.902 0.857 1.422 0.242 RESID 23 (W): -3.230 0.048 0.586 -0.045 -1.242 -1.441 RESID 24 (L): -5.391 0.094 0.302 -1.341 1.948 -0.329 RESID 25 (T): -1.834 -0.255 0.407 1.093 -0.144 0.316 RESID 26 (V): -2.661 -0.247 -0.402 -0.702 -0.192 -0.226 RESID 27 (R): -0.763 0.206 1.095 0.147 3.464 -0.678 RESID 28 (P): ----- -0.174 -2.771 -0.274 0.249 ----- RESID 29 (D): -6.309 0.103 -1.065 -2.299 -1.257 -0.409 RESID 30 (M): 2.773 0.076 0.000 -0.701 1.289 -0.218 RESID 31 (T): -0.982 -0.121 0.725 0.217 0.041 0.154 RESID 32 (V): -1.934 -0.094 0.956 -0.355 -0.113 -0.244 RESID 33 (A): 0.203 -0.025 0.240 0.546 0.040 0.460 RESID 34 (S): 0.121 0.178 0.431 0.799 0.496 -0.183 RESID 35 (L): 4.491 -0.109 -0.030 0.949 0.545 0.089 RESID 36 (K): -1.147 0.960 2.159 -1.289 2.166 0.182 RESID 37 (D): 0.144 0.161 -0.649 0.617 -0.010 -0.347 RESID 38 (M): 3.374 0.060 -0.373 -0.152 1.009 0.050 RESID 39 (V): -2.286 0.257 0.692 -0.852 0.159 0.606 RESID 40 (F): 3.158 -0.068 0.930 -0.738 -0.378 0.940 RESID 41 (L): 2.269 0.051 0.686 0.554 0.124 0.453 RESID 42 (D): -2.452 0.114 0.034 -0.065 0.326 -0.613 RESID 43 (Y): -0.416 -0.509 0.426 0.666 0.520 0.081 RESID 44 (G): -0.157 ----- -0.787 0.128 ----- -0.164 RESID 45 (F): -2.037 0.831 -2.279 -3.458 -0.707 -1.570 RESID 46 (P): ----- -0.687 ----- ----- ----- ----- RESID 47 (P): ----- -0.143 -0.024 1.475 1.171 ----- RESID 48 (V): -6.373 0.234 -0.361 -1.407 -0.246 -0.079 RESID 49 (L): -1.361 -0.070 -1.582 -0.026 -0.789 -0.298 RESID 50 (Q): -2.699 -0.055 ----- 0.030 4.732 -0.494 RESID 52 (W): ----- -0.753 -1.563 -0.514 -2.241 ----- RESID 53 (V): 2.175 -0.743 -0.270 -4.605 -0.010 -0.923 RESID 54 (I): -2.559 0.394 ----- 0.287 -0.471 -0.478 RESID 55 (G): ----- ----- 0.219 1.474 ----- ----- RESID 56 (Q): -7.050 -0.334 0.003 0.745 0.024 0.607 RESID 57 (R): 1.322 -0.035 0.653 0.543 -3.478 0.931 RESID 58 (L): -9.212 -0.870 ----- ----- ----- -0.111 RESID 59 (A): -7.291 0.028 ----- -0.442 0.716 -0.475 RESID 60 (R): -6.599 -0.069 2.425 -0.373 -2.240 -0.328 RESID 61 (D): -5.300 -0.085 -0.220 1.744 1.246 -0.520 RESID 62 (Q): -3.546 0.401 -0.165 -0.644 -0.534 0.480 RESID 63 (E): -0.079 0.265 -0.464 -0.481 0.435 0.419 RESID 64 (T): -10.835 0.531 2.042 -3.566 2.464 -0.244 RESID 65 (L): -1.608 -0.054 1.525 0.483 -2.019 -0.623 RESID 66 (H): 1.952 -0.175 2.214 0.431 1.020 0.916 RESID 67 (S): 3.317 -0.055 -0.675 0.874 0.158 0.058 RESID 68 (H): -3.067 -0.102 -1.418 1.421 1.344 -0.205 RESID 69 (G): -1.502 ----- -0.258 0.683 ----- -0.163 RESID 70 (V): 1.745 0.045 -0.195 -0.621 -0.551 0.287 RESID 71 (R): -1.875 -0.050 -0.263 -0.145 1.152 -0.627 RESID 72 (Q): 1.969 0.346 0.276 1.134 0.847 0.615 RESID 73 (N): -0.479 0.474 1.272 0.632 0.308 0.239 RESID 74 (G): 0.999 ----- 1.145 1.318 ----- 0.872 RESID 75 (D): 1.297 0.350 -1.009 1.769 -0.307 0.632 RESID 76 (S): -4.019 0.189 0.958 0.338 0.818 -0.045 RESID 77 (A): -2.532 -0.087 -1.073 0.164 1.172 -0.522 RESID 78 (Y): -0.421 -0.538 -1.431 0.230 -1.036 0.197 RESID 79 (L): -0.849 -1.020 -0.908 -0.656 -4.100 -1.249 RESID 80 (Y): 1.610 ----- ----- 0.231 -4.992 -0.375 RESID 81 (L): ----- 0.429 ----- -0.289 -2.772 ----- RESID 82 (L): 1.473 0.121 -0.908 -0.644 -0.132 0.542 RESID 83 (S): -1.945 0.169 -0.268 -1.030 0.822 -0.171 RESID 84 (A): 2.242 -0.034 0.857 0.342 -0.141 0.732 RESID 85 (R): -0.766 -0.135 0.619 1.513 -1.465 -0.012 RESID 86 (N): 0.737 0.102 -0.555 -0.848 -0.436 -0.026 RESID 87 (T): -2.491 0.131 0.226 -0.498 1.853 -0.341 RESID 88 (S): -1.565 0.119 -1.621 -0.374 -0.634 -0.389 RESID 89 (L): -2.392 0.202 -1.240 -1.187 0.361 -0.323 DATA CS_STAT_INFO N RMS: 3.590 ppm Count: 78 Average Difference: 0.902 +/- 3.497 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 90 Average Difference: -0.018 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 76 Average Difference: 0.108 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 85 Average Difference: -0.000 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.510 ppm Count: 80 Average Difference: -0.043 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 78 Average Difference: 0.048 +/- 0.547 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.271 0.183 RESID 2 (P): CA 62.487 62.487 64.715 -2.228 RESID 2 (P): CB 32.601 32.601 32.029 0.572 RESID 3 (T): HA 4.371 4.371 4.552 -0.181 RESID 3 (T): C 173.814 173.814 173.472 0.342 RESID 3 (T): CA 62.259 62.259 59.790 2.469 RESID 3 (T): CB 69.831 69.831 70.274 -0.443 RESID 4 (Q): N 122.555 122.555 120.359 2.196 RESID 4 (Q): HA 4.387 4.387 4.244 0.143 RESID 4 (Q): C 174.673 174.673 176.295 -1.622 RESID 4 (Q): CA 55.794 55.794 56.067 -0.273 RESID 4 (Q): CB 30.059 30.059 29.195 0.864 RESID 4 (Q): H 8.496 8.496 8.333 0.163 RESID 5 (D): N 120.261 120.261 123.050 -2.789 RESID 5 (D): HA 4.838 4.838 4.653 0.185 RESID 5 (D): C 176.245 176.245 176.085 0.160 RESID 5 (D): CA 54.537 54.537 54.316 0.221 RESID 5 (D): CB 41.754 41.754 42.150 -0.396 RESID 5 (D): H 7.927 7.927 8.332 -0.405 RESID 6 (I): N 118.229 118.229 114.371 3.858 RESID 6 (I): HA 4.675 4.675 4.672 0.003 RESID 6 (I): C 174.352 174.352 174.552 -0.200 RESID 6 (I): CA 59.262 59.262 59.453 -0.191 RESID 6 (I): CB 42.503 42.503 41.542 0.961 RESID 6 (I): H 9.113 9.113 9.206 -0.093 RESID 7 (R): N 123.019 123.019 123.347 -0.328 RESID 7 (R): HA 5.082 5.082 5.286 -0.204 RESID 7 (R): C 173.889 173.889 174.973 -1.084 RESID 7 (R): CA 54.860 54.860 55.002 -0.141 RESID 7 (R): CB 30.423 30.423 31.956 -1.533 RESID 7 (R): H 8.704 8.704 8.689 0.015 RESID 8 (L): N 130.483 130.483 125.048 5.435 RESID 8 (L): HA 4.742 4.742 4.659 0.083 RESID 8 (L): C 174.510 174.510 174.559 -0.049 RESID 8 (L): CA 53.539 53.539 53.214 0.325 RESID 8 (L): CB 47.099 47.099 45.389 1.710 RESID 8 (L): H 9.566 9.566 9.398 0.168 RESID 9 (W): N 130.399 130.399 127.360 3.039 RESID 9 (W): HA 5.181 5.181 5.026 0.155 RESID 9 (W): C 175.670 175.670 175.573 0.097 RESID 9 (W): CA 57.128 57.128 54.053 3.075 RESID 9 (W): CB 30.960 30.960 29.839 1.121 RESID 9 (W): H 8.821 8.821 9.085 -0.264 RESID 10 (V): N 125.037 125.037 123.669 1.368 RESID 10 (V): HA 4.604 4.604 4.267 0.337 RESID 10 (V): C 173.167 173.167 175.301 -2.134 RESID 10 (V): CA 60.422 60.422 61.111 -0.689 RESID 10 (V): CB 34.287 34.287 32.831 1.456 RESID 10 (V): H 9.731 9.731 9.115 0.616 RESID 11 (S): N 126.607 126.607 123.446 3.161 RESID 11 (S): HA 3.758 3.758 4.763 -1.005 RESID 11 (S): CA 62.299 62.299 58.221 4.078 RESID 11 (S): CB 62.682 62.682 62.502 0.180 RESID 11 (S): H 9.211 9.211 9.137 0.074 RESID 12 (V): N 125.021 125.021 127.143 -2.122 RESID 12 (V): HA 4.517 4.517 4.800 -0.283 RESID 12 (V): C 174.817 174.817 175.121 -0.304 RESID 12 (V): CA 60.614 60.614 60.768 -0.154 RESID 12 (V): CB 32.316 32.316 34.563 -2.247 RESID 12 (V): H 8.465 8.465 9.298 -0.833 RESID 13 (E): N 129.436 129.436 128.373 1.063 RESID 13 (E): HA 4.972 4.972 4.754 0.218 RESID 13 (E): CA 54.600 54.600 54.244 0.356 RESID 13 (E): CB 32.428 32.428 29.318 3.110 RESID 13 (E): H 8.650 8.650 9.126 -0.476 RESID 14 (D): N 129.228 129.228 125.780 3.448 RESID 14 (D): HA 4.648 4.648 4.350 0.298 RESID 14 (D): C 177.187 177.187 177.422 -0.235 RESID 14 (D): CA 52.532 52.532 54.529 -1.997 RESID 14 (D): CB 41.526 41.526 42.460 -0.934 RESID 14 (D): H 10.531 10.531 8.902 1.629 RESID 15 (A): N 118.952 118.952 126.833 -7.881 RESID 15 (A): HA 4.228 4.228 4.246 -0.018 RESID 15 (A): C 178.364 178.364 177.911 0.453 RESID 15 (A): CA 54.174 54.174 54.496 -0.322 RESID 15 (A): CB 18.177 18.177 18.909 -0.732 RESID 15 (A): H 8.382 8.382 8.389 -0.007 RESID 16 (Q): N 116.834 116.834 116.000 0.834 RESID 16 (Q): HA 4.334 4.334 4.201 0.133 RESID 16 (Q): C 174.890 174.890 175.837 -0.947 RESID 16 (Q): CA 55.586 55.586 55.554 0.032 RESID 16 (Q): CB 28.352 28.352 28.086 0.266 RESID 16 (Q): H 8.142 8.142 8.709 -0.567 RESID 17 (M): N 112.753 112.753 113.683 -0.930 RESID 17 (M): HA 3.909 3.909 3.897 0.012 RESID 17 (M): CA 57.314 57.314 55.909 1.405 RESID 17 (M): CB 29.175 29.175 29.800 -0.626 RESID 17 (M): H 8.247 8.247 8.060 0.187 RESID 18 (H): HA 4.390 4.390 4.804 -0.414 RESID 18 (H): C 173.239 173.239 174.754 -1.515 RESID 18 (H): CA 56.570 56.570 54.493 2.077 RESID 19 (T): N 129.632 129.632 121.633 7.999 RESID 19 (T): HA 5.545 5.545 4.669 0.876 RESID 19 (T): C 174.341 174.341 173.717 0.624 RESID 19 (T): CA 60.832 60.832 62.800 -1.968 RESID 19 (T): CB 71.028 71.028 68.656 2.373 RESID 19 (T): H 9.109 9.109 8.612 0.497 RESID 20 (V): N 121.665 121.665 127.515 -5.850 RESID 20 (V): HA 4.501 4.501 4.541 -0.040 RESID 20 (V): C 173.602 173.602 175.091 -1.489 RESID 20 (V): CA 60.248 60.248 59.823 0.425 RESID 20 (V): CB 35.361 35.361 35.796 -0.435 RESID 20 (V): H 8.558 8.558 9.284 -0.726 RESID 21 (T): N 116.545 116.545 119.027 -2.482 RESID 21 (T): HA 5.091 5.091 5.215 -0.124 RESID 21 (T): C 174.320 174.320 173.869 0.451 RESID 21 (T): CA 60.221 60.221 61.057 -0.836 RESID 21 (T): CB 70.340 70.340 69.582 0.757 RESID 21 (T): H 8.095 8.095 8.206 -0.111 RESID 22 (I): N 120.515 120.515 119.192 1.323 RESID 22 (I): HA 4.565 4.565 4.618 -0.053 RESID 22 (I): C 172.820 172.820 173.424 -0.604 RESID 22 (I): CA 59.696 59.696 59.309 0.387 RESID 22 (I): CB 42.401 42.401 41.425 0.976 RESID 22 (I): H 8.785 8.785 8.626 0.159 RESID 23 (W): N 119.389 119.389 122.426 -3.037 RESID 23 (W): HA 5.556 5.556 5.457 0.099 RESID 23 (W): C 176.322 176.322 175.870 0.452 RESID 23 (W): CA 55.849 55.849 56.480 -0.631 RESID 23 (W): CB 31.442 31.442 31.508 -0.066 RESID 23 (W): H 8.222 8.222 8.931 -0.709 RESID 24 (L): N 122.032 122.032 124.651 -2.619 RESID 24 (L): HA 4.970 4.970 4.983 -0.013 RESID 24 (L): C 176.063 176.063 176.297 -0.234 RESID 24 (L): CA 52.922 52.922 53.920 -0.998 RESID 24 (L): CB 46.630 46.630 44.332 2.298 RESID 24 (L): H 9.252 9.252 9.446 -0.194 RESID 25 (T): N 120.424 120.424 121.487 -1.063 RESID 25 (T): HA 5.075 5.075 5.338 -0.263 RESID 25 (T): C 174.406 174.406 174.047 0.359 RESID 25 (T): CA 62.746 62.746 61.974 0.772 RESID 25 (T): CB 68.515 68.515 69.237 -0.722 RESID 25 (T): H 8.872 8.872 8.619 0.253 RESID 26 (V): N 118.229 118.229 121.600 -3.371 RESID 26 (V): HA 4.737 4.737 4.797 -0.060 RESID 26 (V): C 173.368 173.368 173.343 0.025 RESID 26 (V): CA 58.056 58.056 58.448 -0.392 RESID 26 (V): CB 35.815 35.815 35.681 0.134 RESID 26 (V): H 9.122 9.122 9.223 -0.101 RESID 27 (R): N 116.527 116.527 117.737 -1.210 RESID 27 (R): HA 5.149 5.149 4.891 0.258 RESID 27 (R): C 176.077 176.077 174.778 1.299 RESID 27 (R): CA 52.857 52.857 52.977 -0.120 RESID 27 (R): CB 32.823 32.823 29.296 3.527 RESID 27 (R): H 7.222 7.222 8.427 -1.205 RESID 28 (P): HA 4.151 4.151 4.385 -0.234 RESID 28 (P): C 175.257 175.257 178.195 -2.938 RESID 28 (P): CA 65.025 65.025 65.669 -0.644 RESID 28 (P): CB 32.056 32.056 31.966 0.090 RESID 29 (D): N 111.072 111.072 115.457 -4.385 RESID 29 (D): HA 4.553 4.553 4.474 0.079 RESID 29 (D): C 175.709 175.709 176.530 -0.821 RESID 29 (D): CA 53.505 53.505 55.637 -2.132 RESID 29 (D): CB 39.647 39.647 40.771 -1.124 RESID 29 (D): H 8.088 8.088 8.439 -0.351 RESID 30 (M): N 120.062 120.062 119.524 0.538 RESID 30 (M): HA 4.382 4.382 4.307 0.075 RESID 30 (M): C 175.622 175.622 174.716 0.906 RESID 30 (M): CA 56.377 56.377 55.989 0.388 RESID 30 (M): CB 34.624 34.624 33.432 1.192 RESID 30 (M): H 7.624 7.624 7.708 -0.084 RESID 31 (T): N 111.012 111.012 119.869 -8.857 RESID 31 (T): HA 4.786 4.786 4.679 0.107 RESID 31 (T): C 176.588 176.588 175.625 0.963 RESID 31 (T): CA 59.943 59.943 61.510 -1.567 RESID 31 (T): CB 70.983 70.983 70.652 0.331 RESID 31 (T): H 8.215 8.215 7.973 0.242 RESID 32 (V): N 123.255 123.255 126.851 -3.596 RESID 32 (V): HA 3.225 3.225 3.254 -0.029 RESID 32 (V): C 177.968 177.968 176.746 1.222 RESID 32 (V): CA 65.999 65.999 67.375 -1.376 RESID 32 (V): CB 30.713 30.713 31.371 -0.658 RESID 32 (V): H 8.297 8.297 8.916 -0.619 RESID 33 (A): N 122.978 122.978 122.464 0.514 RESID 33 (A): HA 3.882 3.882 3.793 0.089 RESID 33 (A): C 180.224 180.224 179.393 0.831 RESID 33 (A): CA 56.008 56.008 55.629 0.379 RESID 33 (A): CB 18.111 18.111 17.910 0.201 RESID 33 (A): H 9.131 9.131 8.555 0.576 RESID 34 (S): N 115.295 115.295 115.252 0.043 RESID 34 (S): HA 4.293 4.293 4.106 0.187 RESID 34 (S): C 177.116 177.116 176.494 0.622 RESID 34 (S): CA 62.234 62.234 61.029 1.205 RESID 34 (S): CB 63.411 63.411 62.880 0.531 RESID 34 (S): H 7.871 7.871 8.167 -0.296 RESID 35 (L): N 128.157 128.157 123.187 4.970 RESID 35 (L): HA 3.993 3.993 3.978 0.015 RESID 35 (L): C 177.717 177.717 177.765 -0.048 RESID 35 (L): CA 58.471 58.471 57.661 0.810 RESID 35 (L): CB 42.070 42.070 41.345 0.725 RESID 35 (L): H 8.162 8.162 8.324 -0.162 RESID 36 (K): N 117.875 117.875 119.650 -1.775 RESID 36 (K): HA 5.033 5.033 4.338 0.695 RESID 36 (K): C 181.061 181.061 179.308 1.753 RESID 36 (K): CA 58.738 58.738 59.823 -1.085 RESID 36 (K): CB 34.115 34.115 31.984 2.131 RESID 36 (K): H 8.632 8.632 8.300 0.332 RESID 37 (D): N 119.795 119.795 120.546 -0.751 RESID 37 (D): HA 4.648 4.648 4.595 0.053 RESID 37 (D): C 178.132 178.132 178.829 -0.697 RESID 37 (D): CA 57.836 57.836 57.436 0.400 RESID 37 (D): CB 40.913 40.913 40.500 0.413 RESID 37 (D): H 7.717 7.717 7.895 -0.178 RESID 38 (M): N 121.795 121.795 118.750 3.045 RESID 38 (M): HA 4.155 4.155 4.118 0.037 RESID 38 (M): C 178.173 178.173 178.687 -0.514 RESID 38 (M): CA 59.353 59.353 59.589 -0.236 RESID 38 (M): CB 33.482 33.482 32.409 1.073 RESID 38 (M): H 8.140 8.140 8.203 -0.063 RESID 39 (V): N 117.909 117.909 120.459 -2.550 RESID 39 (V): HA 4.004 4.004 3.924 0.080 RESID 39 (V): C 178.553 178.553 177.975 0.578 RESID 39 (V): CA 66.942 66.942 67.678 -0.736 RESID 39 (V): CB 31.586 31.586 31.247 0.339 RESID 39 (V): H 8.572 8.572 8.051 0.521 RESID 40 (F): N 123.823 123.823 121.338 2.485 RESID 40 (F): HA 4.557 4.557 4.506 0.051 RESID 40 (F): C 178.491 178.491 177.272 1.219 RESID 40 (F): CA 60.294 60.294 61.538 -1.244 RESID 40 (F): CB 38.633 38.633 39.119 -0.486 RESID 40 (F): H 8.707 8.707 8.413 0.294 RESID 41 (L): N 121.596 121.596 118.904 2.692 RESID 41 (L): HA 3.604 3.604 3.655 -0.051 RESID 41 (L): C 178.955 178.955 178.554 0.401 RESID 41 (L): CA 58.016 58.016 57.572 0.444 RESID 41 (L): CB 41.634 41.634 41.610 0.024 RESID 41 (L): H 8.159 8.159 8.613 -0.454 RESID 42 (D): N 116.260 116.260 118.628 -2.368 RESID 42 (D): HA 4.382 4.382 4.262 0.120 RESID 42 (D): C 177.471 177.471 177.376 0.095 RESID 42 (D): CA 56.430 56.430 56.399 0.031 RESID 42 (D): CB 41.607 41.607 41.281 0.326 RESID 42 (D): H 8.026 8.026 8.530 -0.504 RESID 43 (Y): N 114.787 114.787 115.136 -0.349 RESID 43 (Y): HA 4.225 4.225 4.551 -0.326 RESID 43 (Y): C 176.379 176.379 175.688 0.691 RESID 43 (Y): CA 58.827 58.827 57.859 0.968 RESID 43 (Y): CB 39.759 39.759 38.607 1.152 RESID 43 (Y): H 8.282 8.282 8.205 0.077 RESID 44 (G): N 107.866 107.866 107.581 0.285 RESID 44 (G): C 174.338 174.338 175.264 -0.926 RESID 44 (G): CA 45.762 45.762 45.771 -0.009 RESID 44 (G): H 7.826 7.826 7.837 -0.011 RESID 45 (F): N 119.343 119.343 122.080 -2.737 RESID 45 (F): HA 5.388 5.388 4.860 0.528 RESID 45 (F): C 172.635 172.635 174.456 -1.821 RESID 45 (F): CA 51.988 51.988 54.333 -2.345 RESID 45 (F): CB 37.800 37.800 38.184 -0.384 RESID 45 (F): H 6.212 6.212 7.776 -1.564 RESID 46 (P): HA 4.212 4.212 4.281 -0.069 RESID 47 (P): HA 4.176 4.176 4.319 -0.143 RESID 47 (P): C 178.700 178.700 177.994 0.706 RESID 47 (P): CA 66.726 66.726 65.498 1.228 RESID 47 (P): CB 32.743 32.743 31.796 0.947 RESID 48 (V): N 111.371 111.371 116.644 -5.273 RESID 48 (V): HA 4.082 4.082 3.900 0.182 RESID 48 (V): C 175.948 175.948 176.946 -0.998 RESID 48 (V): CA 63.796 63.796 64.925 -1.129 RESID 48 (V): CB 31.501 31.501 31.499 0.002 RESID 48 (V): H 7.862 7.862 7.861 0.001 RESID 49 (L): N 117.787 117.787 118.699 -0.912 RESID 49 (L): HA 4.517 4.517 4.175 0.342 RESID 49 (L): C 175.490 175.490 177.646 -2.156 RESID 49 (L): CA 53.901 53.901 56.478 -2.577 RESID 49 (L): CB 40.992 40.992 42.246 -1.254 RESID 49 (L): H 7.648 7.648 7.423 0.225 RESID 50 (Q): N 117.064 117.064 119.040 -1.976 RESID 50 (Q): HA 4.170 4.170 4.189 -0.019 RESID 50 (Q): CA 56.010 56.010 56.744 -0.734 RESID 50 (Q): CB 31.370 31.370 28.268 3.102 RESID 50 (Q): H 7.376 7.376 8.113 -0.737 RESID 52 (W): HA 4.353 4.353 4.997 -0.644 RESID 52 (W): C 174.868 174.868 175.571 -0.703 RESID 52 (W): CA 56.727 56.727 57.609 -0.882 RESID 52 (W): CB 28.934 28.934 29.611 -0.677 RESID 53 (V): N 126.326 126.326 126.922 -0.596 RESID 53 (V): HA 3.677 3.677 4.481 -0.804 RESID 53 (V): C 173.943 173.943 174.655 -0.712 RESID 53 (V): CA 57.070 57.070 62.219 -5.149 RESID 53 (V): CB 34.037 34.037 32.404 1.633 RESID 53 (V): H 8.525 8.525 9.345 -0.820 RESID 54 (I): N 122.310 122.310 126.467 -4.157 RESID 54 (I): HA 4.654 4.654 4.231 0.423 RESID 54 (I): CA 60.762 60.762 60.396 0.366 RESID 54 (I): CB 41.000 41.000 41.087 -0.087 RESID 54 (I): H 8.006 8.006 8.197 -0.191 RESID 55 (G): C 175.471 175.471 175.059 0.412 RESID 55 (G): CA 48.013 48.013 46.325 1.688 RESID 56 (Q): N 111.690 111.690 118.564 -6.874 RESID 56 (Q): HA 3.927 3.927 4.226 -0.299 RESID 56 (Q): C 175.683 175.683 175.703 -0.020 RESID 56 (Q): CA 57.041 57.041 56.516 0.525 RESID 56 (Q): CB 28.691 28.691 28.750 -0.059 RESID 56 (Q): H 8.972 8.972 8.195 0.777 RESID 57 (R): N 120.629 120.629 119.336 1.293 RESID 57 (R): HA 4.506 4.506 4.227 0.279 RESID 57 (R): C 175.232 175.232 176.002 -0.770 RESID 57 (R): CA 55.676 55.676 56.019 -0.343 RESID 57 (R): CB 29.239 29.239 30.445 -1.206 RESID 57 (R): H 8.505 8.505 7.804 0.701 RESID 58 (L): N 114.814 114.814 124.531 -9.717 RESID 58 (L): HA 3.767 3.767 4.267 -0.500 RESID 58 (L): H 8.371 8.371 8.475 -0.104 RESID 59 (A): N 115.826 115.826 123.359 -7.533 RESID 59 (A): HA 4.302 4.302 4.146 0.156 RESID 59 (A): CA 52.526 52.526 54.051 -1.525 RESID 59 (A): CB 18.074 18.074 18.815 -0.741 RESID 59 (A): H 7.955 7.955 8.404 -0.449 RESID 60 (R): N 115.166 115.166 118.679 -3.513 RESID 60 (R): HA 4.507 4.507 4.390 0.117 RESID 60 (R): C 178.429 178.429 176.606 1.823 RESID 60 (R): CA 55.323 55.323 55.489 -0.166 RESID 60 (R): CB 29.089 29.089 30.253 -1.164 RESID 60 (R): H 7.917 7.917 8.054 -0.137 RESID 61 (D): N 119.389 119.389 123.860 -4.471 RESID 61 (D): HA 4.214 4.214 4.333 -0.119 RESID 61 (D): C 176.880 176.880 177.253 -0.373 RESID 61 (D): CA 57.979 57.979 56.363 1.616 RESID 61 (D): CB 41.514 41.514 40.309 1.205 RESID 61 (D): H 8.309 8.309 8.956 -0.647 RESID 62 (Q): N 113.090 113.090 117.668 -4.578 RESID 62 (Q): HA 4.465 4.465 4.056 0.409 RESID 62 (Q): C 176.397 176.397 176.545 -0.148 RESID 62 (Q): CA 56.350 56.350 57.748 -1.398 RESID 62 (Q): CB 28.096 28.096 28.728 -0.632 RESID 62 (Q): H 8.611 8.611 8.309 0.302 RESID 63 (E): N 119.851 119.851 118.598 1.253 RESID 63 (E): HA 4.557 4.557 4.172 0.385 RESID 63 (E): C 176.236 176.236 176.694 -0.458 RESID 63 (E): CA 55.369 55.369 56.585 -1.216 RESID 63 (E): CB 31.040 31.040 30.375 0.665 RESID 63 (E): H 7.885 7.885 7.457 0.428 RESID 64 (T): N 108.125 108.125 111.870 -3.745 RESID 64 (T): HA 4.988 4.988 4.908 0.080 RESID 64 (T): C 178.372 178.372 176.588 1.784 RESID 64 (T): CA 59.940 59.940 61.594 -1.654 RESID 64 (T): CB 71.802 71.802 70.277 1.525 RESID 64 (T): H 8.368 8.368 8.135 0.233 RESID 65 (L): N 122.800 122.800 120.638 2.162 RESID 65 (L): HA 3.943 3.943 4.043 -0.100 RESID 65 (L): C 180.730 180.730 179.042 1.688 RESID 65 (L): CA 58.964 58.964 58.132 0.832 RESID 65 (L): CB 39.337 39.337 41.324 -1.987 RESID 65 (L): H 8.679 8.679 8.919 -0.240 RESID 66 (H): N 121.587 121.587 118.570 3.017 RESID 66 (H): HA 4.392 4.392 4.232 0.160 RESID 66 (H): C 179.970 179.970 176.945 3.025 RESID 66 (H): CA 60.281 60.281 59.836 0.445 RESID 66 (H): CB 30.891 30.891 30.032 0.859 RESID 66 (H): H 9.432 9.432 8.484 0.948 RESID 67 (S): N 117.711 117.711 112.728 4.983 RESID 67 (S): HA 4.226 4.226 4.293 -0.067 RESID 67 (S): C 175.051 175.051 175.580 -0.529 RESID 67 (S): CA 61.625 61.625 60.557 1.068 RESID 67 (S): CB 62.901 62.901 63.194 -0.293 RESID 67 (S): H 8.211 8.211 7.744 0.467 RESID 68 (H): N 119.139 119.139 118.354 0.785 RESID 68 (H): HA 4.658 4.658 4.451 0.207 RESID 68 (H): C 174.308 174.308 176.079 -1.771 RESID 68 (H): CA 56.928 56.928 56.787 0.141 RESID 68 (H): CB 30.638 30.638 29.759 0.879 RESID 68 (H): H 7.607 7.607 7.906 -0.299 RESID 69 (G): N 106.147 106.147 107.334 -1.187 RESID 69 (G): C 173.849 173.849 174.125 -0.276 RESID 69 (G): CA 45.692 45.692 44.800 0.892 RESID 69 (G): H 7.894 7.894 7.959 -0.065 RESID 70 (V): N 121.814 121.814 121.835 -0.021 RESID 70 (V): HA 3.980 3.980 3.786 0.194 RESID 70 (V): C 174.721 174.721 175.449 -0.728 RESID 70 (V): CA 63.533 63.533 62.984 0.549 RESID 70 (V): CB 30.386 30.386 29.826 0.560 RESID 70 (V): H 7.384 7.384 7.552 -0.168 RESID 71 (R): N 123.713 123.713 123.447 0.266 RESID 71 (R): HA 4.575 4.575 3.992 0.583 RESID 71 (R): C 175.249 175.249 176.075 -0.826 RESID 71 (R): CA 56.102 56.102 57.979 -1.877 RESID 71 (R): CB 35.020 35.020 30.834 4.186 RESID 71 (R): H 9.319 9.319 7.838 1.481 RESID 72 (Q): N 119.592 119.592 114.117 5.475 RESID 72 (Q): HA 4.832 4.832 4.403 0.429 RESID 72 (Q): C 173.470 173.470 173.860 -0.390 RESID 72 (Q): CA 54.329 54.329 53.307 1.022 RESID 72 (Q): CB 32.503 32.503 31.625 0.878 RESID 72 (Q): H 8.935 8.935 7.795 1.140 RESID 73 (N): N 118.123 118.123 118.281 -0.158 RESID 73 (N): HA 4.862 4.862 4.448 0.414 RESID 73 (N): C 177.428 177.428 176.411 1.017 RESID 73 (N): CA 54.541 54.541 53.547 0.994 RESID 73 (N): CB 38.640 38.640 38.606 0.034 RESID 73 (N): H 8.744 8.744 8.367 0.377 RESID 74 (G): N 111.694 111.694 105.820 5.874 RESID 74 (G): C 174.666 174.666 173.210 1.456 RESID 74 (G): CA 45.472 45.472 44.420 1.052 RESID 74 (G): H 9.779 9.779 8.265 1.514 RESID 75 (D): N 122.267 122.267 119.624 2.643 RESID 75 (D): HA 4.884 4.884 4.648 0.236 RESID 75 (D): C 173.996 173.996 174.451 -0.455 RESID 75 (D): CA 56.140 56.140 52.901 3.239 RESID 75 (D): CB 41.715 41.715 42.277 -0.562 RESID 75 (D): H 7.923 7.923 7.096 0.827 RESID 76 (S): N 111.974 111.974 113.640 -1.666 RESID 76 (S): HA 5.922 5.922 5.744 0.178 RESID 76 (S): C 174.149 174.149 173.052 1.097 RESID 76 (S): CA 57.643 57.643 57.256 0.387 RESID 76 (S): CB 67.833 67.833 67.384 0.449 RESID 76 (S): H 8.229 8.229 8.344 -0.115 RESID 77 (A): N 121.293 121.293 121.777 -0.484 RESID 77 (A): HA 4.801 4.801 4.749 0.052 RESID 77 (A): C 173.571 173.571 174.508 -0.937 RESID 77 (A): CA 51.411 51.411 51.930 -0.519 RESID 77 (A): CB 24.258 24.258 22.566 1.692 RESID 77 (A): H 8.672 8.672 8.833 -0.161 RESID 78 (Y): N 119.415 119.415 118.928 0.487 RESID 78 (Y): HA 4.735 4.735 5.324 -0.589 RESID 78 (Y): C 172.382 172.382 174.288 -1.906 RESID 78 (Y): CA 57.602 57.602 57.283 0.319 RESID 78 (Y): CB 41.018 41.018 41.852 -0.834 RESID 78 (Y): H 8.521 8.521 8.317 0.204 RESID 79 (L): N 125.101 125.101 124.519 0.582 RESID 79 (L): HA 4.030 4.030 4.953 -0.923 RESID 79 (L): C 173.140 173.140 174.273 -1.133 RESID 79 (L): CA 52.541 52.541 52.914 -0.373 RESID 79 (L): CB 42.280 42.280 45.339 -3.059 RESID 79 (L): H 8.218 8.218 9.332 -1.114 RESID 80 (Y): N 126.713 126.713 126.483 0.230 RESID 80 (Y): CA 56.561 56.561 57.671 -1.110 RESID 80 (Y): CB 37.303 37.303 41.027 -3.724 RESID 80 (Y): H 9.016 9.016 9.529 -0.513 RESID 81 (L): HA 4.982 4.982 4.805 0.177 RESID 81 (L): CA 52.500 52.500 52.862 -0.362 RESID 81 (L): CB 41.961 41.961 45.627 -3.666 RESID 82 (L): N 124.459 124.459 124.430 0.029 RESID 82 (L): HA 4.354 4.354 4.736 -0.382 RESID 82 (L): C 176.500 176.500 177.164 -0.664 RESID 82 (L): CA 53.904 53.904 53.760 0.144 RESID 82 (L): CB 42.758 42.758 44.487 -1.729 RESID 82 (L): H 8.898 8.898 8.581 0.317 RESID 83 (S): N 113.203 113.203 118.250 -5.047 RESID 83 (S): HA 4.351 4.351 4.358 -0.007 RESID 83 (S): C 174.662 174.662 174.251 0.411 RESID 83 (S): CA 58.099 58.099 57.990 0.109 RESID 83 (S): CB 64.197 64.197 61.478 2.719 RESID 83 (S): H 8.277 8.277 8.898 -0.621 RESID 84 (A): N 126.171 126.171 124.946 1.225 RESID 84 (A): HA 4.290 4.290 4.738 -0.448 RESID 84 (A): C 177.502 177.502 176.539 0.963 RESID 84 (A): CA 52.550 52.550 51.869 0.681 RESID 84 (A): CB 19.386 19.386 20.369 -0.984 RESID 84 (A): H 8.494 8.494 8.285 0.209 RESID 85 (R): N 119.720 119.720 116.677 3.043 RESID 85 (R): HA 4.269 4.269 4.577 -0.308 RESID 85 (R): C 175.930 175.930 176.426 -0.496 RESID 85 (R): CA 56.146 56.146 53.812 2.334 RESID 85 (R): CB 30.844 30.844 32.102 -1.258 RESID 85 (R): H 8.338 8.338 8.416 -0.078 RESID 86 (N): N 119.902 119.902 120.683 -0.781 RESID 86 (N): HA 4.784 4.784 4.650 0.134 RESID 86 (N): C 175.451 175.451 174.610 0.841 RESID 86 (N): CA 53.418 53.418 53.333 0.085 RESID 86 (N): CB 38.821 38.821 37.892 0.929 RESID 86 (N): H 8.514 8.514 8.783 -0.269 RESID 87 (T): N 114.204 114.204 116.605 -2.401 RESID 87 (T): HA 4.306 4.306 4.290 0.016 RESID 87 (T): C 174.492 174.492 174.473 0.019 RESID 87 (T): CA 62.025 62.025 61.846 0.179 RESID 87 (T): CB 69.679 69.679 67.715 1.964 RESID 87 (T): H 8.131 8.131 7.907 0.224 RESID 88 (S): N 117.855 117.855 119.570 -1.715 RESID 88 (S): HA 4.498 4.498 4.321 0.177 RESID 88 (S): C 174.238 174.238 175.344 -1.106 RESID 88 (S): CA 58.503 58.503 58.610 -0.107 RESID 88 (S): CB 63.837 63.837 63.809 0.028 RESID 88 (S): H 8.310 8.310 8.328 -0.018 RESID 89 (L): N 124.161 124.161 124.453 -0.292 RESID 89 (L): HA 4.376 4.376 4.290 0.086 RESID 89 (L): C 176.159 176.159 175.570 0.589 RESID 89 (L): CA 55.251 55.251 55.032 0.219 RESID 89 (L): CB 42.462 42.462 39.540 2.922 RESID 89 (L): H 8.266 8.266 8.758 -0.492 N HA C CA CB H RESID 3 (T): ----- -0.181 0.342 2.469 -0.443 ----- RESID 4 (Q): 2.196 0.143 -1.622 -0.273 0.864 0.163 RESID 5 (D): -2.789 0.185 0.160 0.221 -0.396 -0.405 RESID 6 (I): 3.858 0.003 -0.200 -0.191 0.961 -0.093 RESID 7 (R): -0.328 -0.204 -1.084 -0.141 -1.533 0.015 RESID 8 (L): 5.435 0.083 -0.049 0.325 1.710 0.168 RESID 9 (W): 3.039 0.155 0.097 3.075 1.121 -0.264 RESID 10 (V): 1.368 0.337 -2.134 -0.689 1.456 0.616 RESID 11 (S): 3.161 -1.005 ----- 4.078 0.180 0.074 RESID 12 (V): -2.122 -0.283 -0.304 -0.154 -2.247 -0.833 RESID 13 (E): 1.063 0.218 ----- 0.356 3.110 -0.476 RESID 14 (D): 3.448 0.298 -0.235 -1.997 -0.934 1.629 RESID 15 (A): -7.881 -0.018 0.453 -0.322 -0.732 -0.007 RESID 16 (Q): 0.834 0.133 -0.947 0.032 0.266 -0.567 RESID 17 (M): -0.930 0.012 ----- 1.405 -0.626 0.187 RESID 18 (H): ----- -0.414 -1.515 2.077 ----- ----- RESID 19 (T): 7.999 0.876 0.624 -1.968 2.373 0.497 RESID 20 (V): -5.850 -0.040 -1.489 0.425 -0.435 -0.726 RESID 21 (T): -2.482 -0.124 0.451 -0.836 0.757 -0.111 RESID 22 (I): 1.323 -0.053 -0.604 0.387 0.976 0.159 RESID 23 (W): -3.037 0.099 0.452 -0.631 -0.066 -0.709 RESID 24 (L): -2.619 -0.013 -0.234 -0.998 2.298 -0.194 RESID 25 (T): -1.063 -0.263 0.359 0.772 -0.722 0.253 RESID 26 (V): -3.371 -0.060 0.025 -0.392 0.134 -0.101 RESID 27 (R): -1.210 0.258 1.299 -0.120 3.527 -1.205 RESID 28 (P): ----- -0.234 -2.938 -0.644 0.090 ----- RESID 29 (D): -4.385 0.079 -0.821 -2.132 -1.124 -0.351 RESID 30 (M): 0.538 0.075 0.906 0.388 1.192 -0.084 RESID 31 (T): -8.857 0.107 0.963 -1.567 0.331 0.242 RESID 32 (V): -3.596 -0.029 1.222 -1.376 -0.658 -0.619 RESID 33 (A): 0.514 0.089 0.831 0.379 0.201 0.576 RESID 34 (S): 0.043 0.187 0.622 1.205 0.531 -0.296 RESID 35 (L): 4.970 0.015 -0.048 0.810 0.725 -0.162 RESID 36 (K): -1.775 0.695 1.753 -1.085 2.131 0.332 RESID 37 (D): -0.751 0.053 -0.697 0.400 0.413 -0.178 RESID 38 (M): 3.045 0.037 -0.514 -0.236 1.073 -0.063 RESID 39 (V): -2.550 0.080 0.578 -0.736 0.339 0.521 RESID 40 (F): 2.485 0.051 1.219 -1.244 -0.486 0.294 RESID 41 (L): 2.692 -0.051 0.401 0.444 0.024 -0.454 RESID 42 (D): -2.368 0.120 0.095 0.031 0.326 -0.504 RESID 43 (Y): -0.349 -0.326 0.691 0.968 1.152 0.077 RESID 44 (G): 0.285 ----- -0.926 -0.009 ----- -0.011 RESID 45 (F): -2.737 0.528 -1.821 -2.345 -0.384 -1.564 RESID 46 (P): ----- -0.069 ----- ----- ----- ----- RESID 47 (P): ----- -0.143 0.706 1.228 0.947 ----- RESID 48 (V): -5.273 0.182 -0.998 -1.129 0.002 0.001 RESID 49 (L): -0.912 0.342 -2.156 -2.577 -1.254 0.225 RESID 50 (Q): -1.976 -0.019 ----- -0.734 3.102 -0.737 RESID 52 (W): ----- -0.644 -0.703 -0.882 -0.677 ----- RESID 53 (V): -0.596 -0.804 -0.712 -5.149 1.633 -0.820 RESID 54 (I): -4.157 0.423 ----- 0.366 -0.087 -0.191 RESID 55 (G): ----- ----- 0.412 1.688 ----- ----- RESID 56 (Q): -6.874 -0.299 -0.020 0.525 -0.059 0.777 RESID 57 (R): 1.293 0.279 -0.770 -0.343 -1.206 0.701 RESID 58 (L): -9.717 -0.500 ----- ----- ----- -0.104 RESID 59 (A): -7.533 0.156 ----- -1.525 -0.741 -0.449 RESID 60 (R): -3.513 0.117 1.823 -0.166 -1.164 -0.137 RESID 61 (D): -4.471 -0.119 -0.373 1.616 1.205 -0.647 RESID 62 (Q): -4.578 0.409 -0.148 -1.398 -0.632 0.302 RESID 63 (E): 1.253 0.385 -0.458 -1.216 0.665 0.428 RESID 64 (T): -3.745 0.080 1.784 -1.654 1.525 0.233 RESID 65 (L): 2.162 -0.100 1.688 0.832 -1.987 -0.240 RESID 66 (H): 3.017 0.160 3.025 0.445 0.859 0.948 RESID 67 (S): 4.983 -0.067 -0.529 1.068 -0.293 0.467 RESID 68 (H): 0.785 0.207 -1.771 0.141 0.879 -0.299 RESID 69 (G): -1.187 ----- -0.276 0.892 ----- -0.065 RESID 70 (V): -0.021 0.194 -0.728 0.549 0.560 -0.168 RESID 71 (R): 0.266 0.583 -0.826 -1.877 4.186 1.481 RESID 72 (Q): 5.475 0.429 -0.390 1.022 0.878 1.140 RESID 73 (N): -0.158 0.414 1.017 0.994 0.034 0.377 RESID 74 (G): 5.874 ----- 1.456 1.052 ----- 1.514 RESID 75 (D): 2.643 0.236 -0.455 3.239 -0.562 0.827 RESID 76 (S): -1.666 0.178 1.097 0.387 0.449 -0.115 RESID 77 (A): -0.484 0.052 -0.937 -0.519 1.692 -0.161 RESID 78 (Y): 0.487 -0.589 -1.906 0.319 -0.834 0.204 RESID 79 (L): 0.582 -0.923 -1.133 -0.373 -3.059 -1.114 RESID 80 (Y): 0.230 ----- ----- -1.110 -3.724 -0.513 RESID 81 (L): ----- 0.177 ----- -0.362 -3.666 ----- RESID 82 (L): 0.029 -0.382 -0.664 0.144 -1.729 0.317 RESID 83 (S): -5.047 -0.007 0.411 0.109 2.719 -0.621 RESID 84 (A): 1.225 -0.448 0.963 0.681 -0.984 0.209 RESID 85 (R): 3.043 -0.308 -0.496 2.334 -1.258 -0.078 RESID 86 (N): -0.781 0.134 0.841 0.085 0.929 -0.269 RESID 87 (T): -2.401 0.016 0.019 0.179 1.964 0.224 RESID 88 (S): -1.715 0.177 -1.106 -0.107 0.028 -0.018 RESID 89 (L): -0.292 0.086 0.589 0.219 2.922 -0.492 DATA CS_STAT_INFO N RMS: 3.505 ppm Count: 78 Average Difference: 0.596 +/- 3.476 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 90 Average Difference: -0.058 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 76 Average Difference: 0.084 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 85 Average Difference: 0.036 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 1.497 ppm Count: 80 Average Difference: -0.266 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 78 Average Difference: 0.013 +/- 0.577 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.360 0.094 RESID 2 (P): CA 62.487 62.487 64.607 -2.120 RESID 2 (P): CB 32.601 32.601 31.786 0.815 RESID 3 (T): HA 4.371 4.371 4.432 -0.061 RESID 3 (T): C 173.814 173.814 173.793 0.021 RESID 3 (T): CA 62.259 62.259 60.862 1.397 RESID 3 (T): CB 69.831 69.831 67.475 2.356 RESID 4 (Q): N 122.555 122.555 124.447 -1.892 RESID 4 (Q): HA 4.387 4.387 4.217 0.170 RESID 4 (Q): C 174.673 174.673 176.179 -1.506 RESID 4 (Q): CA 55.794 55.794 56.564 -0.770 RESID 4 (Q): CB 30.059 30.059 29.511 0.548 RESID 4 (Q): H 8.496 8.496 7.733 0.763 RESID 5 (D): N 120.261 120.261 121.240 -0.979 RESID 5 (D): HA 4.838 4.838 4.623 0.215 RESID 5 (D): C 176.245 176.245 175.788 0.457 RESID 5 (D): CA 54.537 54.537 54.415 0.122 RESID 5 (D): CB 41.754 41.754 41.841 -0.087 RESID 5 (D): H 7.927 7.927 8.316 -0.389 RESID 6 (I): N 118.229 118.229 114.981 3.248 RESID 6 (I): HA 4.675 4.675 4.689 -0.014 RESID 6 (I): C 174.352 174.352 174.680 -0.328 RESID 6 (I): CA 59.262 59.262 58.985 0.277 RESID 6 (I): CB 42.503 42.503 41.779 0.724 RESID 6 (I): H 9.113 9.113 9.112 0.001 RESID 7 (R): N 123.019 123.019 122.653 0.366 RESID 7 (R): HA 5.082 5.082 5.059 0.023 RESID 7 (R): C 173.889 173.889 175.098 -1.209 RESID 7 (R): CA 54.860 54.860 55.691 -0.831 RESID 7 (R): CB 30.423 30.423 31.201 -0.778 RESID 7 (R): H 8.704 8.704 8.712 -0.008 RESID 8 (L): N 130.483 130.483 125.950 4.533 RESID 8 (L): HA 4.742 4.742 4.802 -0.060 RESID 8 (L): C 174.510 174.510 174.531 -0.021 RESID 8 (L): CA 53.539 53.539 53.090 0.449 RESID 8 (L): CB 47.099 47.099 45.541 1.558 RESID 8 (L): H 9.566 9.566 9.474 0.092 RESID 9 (W): N 130.399 130.399 127.027 3.372 RESID 9 (W): HA 5.181 5.181 5.108 0.073 RESID 9 (W): C 175.670 175.670 175.443 0.227 RESID 9 (W): CA 57.128 57.128 53.601 3.527 RESID 9 (W): CB 30.960 30.960 30.204 0.756 RESID 9 (W): H 8.821 8.821 8.956 -0.135 RESID 10 (V): N 125.037 125.037 122.881 2.156 RESID 10 (V): HA 4.604 4.604 4.367 0.237 RESID 10 (V): C 173.167 173.167 175.164 -1.997 RESID 10 (V): CA 60.422 60.422 61.056 -0.634 RESID 10 (V): CB 34.287 34.287 32.986 1.302 RESID 10 (V): H 9.731 9.731 9.108 0.623 RESID 11 (S): N 126.607 126.607 123.714 2.893 RESID 11 (S): HA 3.758 3.758 4.477 -0.719 RESID 11 (S): CA 62.299 62.299 58.446 3.853 RESID 11 (S): CB 62.682 62.682 62.981 -0.299 RESID 11 (S): H 9.211 9.211 9.097 0.114 RESID 12 (V): N 125.021 125.021 128.390 -3.369 RESID 12 (V): HA 4.517 4.517 4.769 -0.252 RESID 12 (V): C 174.817 174.817 175.253 -0.436 RESID 12 (V): CA 60.614 60.614 62.054 -1.440 RESID 12 (V): CB 32.316 32.316 32.230 0.086 RESID 12 (V): H 8.465 8.465 9.274 -0.809 RESID 13 (E): N 129.436 129.436 128.850 0.586 RESID 13 (E): HA 4.972 4.972 5.037 -0.065 RESID 13 (E): CA 54.600 54.600 54.846 -0.247 RESID 13 (E): CB 32.428 32.428 32.943 -0.514 RESID 13 (E): H 8.650 8.650 9.493 -0.843 RESID 14 (D): N 129.228 129.228 125.751 3.477 RESID 14 (D): HA 4.648 4.648 5.073 -0.425 RESID 14 (D): C 177.187 177.187 177.210 -0.023 RESID 14 (D): CA 52.532 52.532 52.041 0.491 RESID 14 (D): CB 41.526 41.526 43.325 -1.799 RESID 14 (D): H 10.531 10.531 9.162 1.369 RESID 15 (A): N 118.952 118.952 127.151 -8.199 RESID 15 (A): HA 4.228 4.228 4.360 -0.132 RESID 15 (A): C 178.364 178.364 178.458 -0.094 RESID 15 (A): CA 54.174 54.174 54.564 -0.390 RESID 15 (A): CB 18.177 18.177 18.975 -0.798 RESID 15 (A): H 8.382 8.382 8.652 -0.270 RESID 16 (Q): N 116.834 116.834 116.870 -0.036 RESID 16 (Q): HA 4.334 4.334 4.339 -0.005 RESID 16 (Q): C 174.890 174.890 176.023 -1.133 RESID 16 (Q): CA 55.586 55.586 55.511 0.075 RESID 16 (Q): CB 28.352 28.352 28.349 0.003 RESID 16 (Q): H 8.142 8.142 8.488 -0.346 RESID 17 (M): N 112.753 112.753 111.470 1.283 RESID 17 (M): HA 3.909 3.909 4.033 -0.124 RESID 17 (M): CA 57.314 57.314 56.813 0.501 RESID 17 (M): CB 29.175 29.175 29.799 -0.624 RESID 17 (M): H 8.247 8.247 7.999 0.248 RESID 18 (H): HA 4.390 4.390 4.578 -0.188 RESID 18 (H): C 173.239 173.239 174.480 -1.241 RESID 18 (H): CA 56.570 56.570 57.503 -0.933 RESID 19 (T): N 129.632 129.632 122.825 6.807 RESID 19 (T): HA 5.545 5.545 5.389 0.156 RESID 19 (T): C 174.341 174.341 173.399 0.942 RESID 19 (T): CA 60.832 60.832 61.210 -0.378 RESID 19 (T): CB 71.028 71.028 70.120 0.908 RESID 19 (T): H 9.109 9.109 8.458 0.651 RESID 20 (V): N 121.665 121.665 122.820 -1.155 RESID 20 (V): HA 4.501 4.501 4.744 -0.243 RESID 20 (V): C 173.602 173.602 173.959 -0.357 RESID 20 (V): CA 60.248 60.248 59.214 1.034 RESID 20 (V): CB 35.361 35.361 35.662 -0.301 RESID 20 (V): H 8.558 8.558 9.130 -0.572 RESID 21 (T): N 116.545 116.545 118.432 -1.887 RESID 21 (T): HA 5.091 5.091 5.056 0.035 RESID 21 (T): C 174.320 174.320 173.713 0.607 RESID 21 (T): CA 60.221 60.221 61.394 -1.173 RESID 21 (T): CB 70.340 70.340 69.891 0.449 RESID 21 (T): H 8.095 8.095 8.167 -0.072 RESID 22 (I): N 120.515 120.515 118.948 1.567 RESID 22 (I): HA 4.565 4.565 4.648 -0.083 RESID 22 (I): C 172.820 172.820 173.395 -0.575 RESID 22 (I): CA 59.696 59.696 59.187 0.509 RESID 22 (I): CB 42.401 42.401 41.174 1.227 RESID 22 (I): H 8.785 8.785 8.694 0.091 RESID 23 (W): N 119.389 119.389 123.683 -4.294 RESID 23 (W): HA 5.556 5.556 5.374 0.182 RESID 23 (W): C 176.322 176.322 175.514 0.808 RESID 23 (W): CA 55.849 55.849 56.334 -0.485 RESID 23 (W): CB 31.442 31.442 31.569 -0.127 RESID 23 (W): H 8.222 8.222 8.699 -0.477 RESID 24 (L): N 122.032 122.032 123.402 -1.370 RESID 24 (L): HA 4.970 4.970 4.977 -0.007 RESID 24 (L): C 176.063 176.063 176.204 -0.141 RESID 24 (L): CA 52.922 52.922 53.627 -0.705 RESID 24 (L): CB 46.630 46.630 44.730 1.899 RESID 24 (L): H 9.252 9.252 9.548 -0.296 RESID 25 (T): N 120.424 120.424 121.114 -0.690 RESID 25 (T): HA 5.075 5.075 5.543 -0.468 RESID 25 (T): C 174.406 174.406 173.847 0.559 RESID 25 (T): CA 62.746 62.746 61.306 1.440 RESID 25 (T): CB 68.515 68.515 69.155 -0.640 RESID 25 (T): H 8.872 8.872 8.539 0.333 RESID 26 (V): N 118.229 118.229 122.625 -4.396 RESID 26 (V): HA 4.737 4.737 4.931 -0.194 RESID 26 (V): C 173.368 173.368 173.896 -0.528 RESID 26 (V): CA 58.056 58.056 58.959 -0.903 RESID 26 (V): CB 35.815 35.815 35.276 0.539 RESID 26 (V): H 9.122 9.122 9.277 -0.155 RESID 27 (R): N 116.527 116.527 118.876 -2.349 RESID 27 (R): HA 5.149 5.149 4.889 0.260 RESID 27 (R): C 176.077 176.077 175.134 0.943 RESID 27 (R): CA 52.857 52.857 53.562 -0.705 RESID 27 (R): CB 32.823 32.823 28.846 3.977 RESID 27 (R): H 7.222 7.222 8.554 -1.332 RESID 28 (P): HA 4.151 4.151 4.254 -0.103 RESID 28 (P): C 175.257 175.257 178.016 -2.759 RESID 28 (P): CA 65.025 65.025 65.447 -0.422 RESID 28 (P): CB 32.056 32.056 31.730 0.326 RESID 29 (D): N 111.072 111.072 116.480 -5.408 RESID 29 (D): HA 4.553 4.553 4.517 0.036 RESID 29 (D): C 175.709 175.709 176.848 -1.139 RESID 29 (D): CA 53.505 53.505 55.481 -1.976 RESID 29 (D): CB 39.647 39.647 40.835 -1.188 RESID 29 (D): H 8.088 8.088 8.463 -0.375 RESID 30 (M): N 120.062 120.062 118.411 1.651 RESID 30 (M): HA 4.382 4.382 4.338 0.044 RESID 30 (M): C 175.622 175.622 175.479 0.143 RESID 30 (M): CA 56.377 56.377 56.064 0.313 RESID 30 (M): CB 34.624 34.624 32.983 1.641 RESID 30 (M): H 7.624 7.624 8.085 -0.461 RESID 31 (T): N 111.012 111.012 114.350 -3.338 RESID 31 (T): HA 4.786 4.786 5.040 -0.254 RESID 31 (T): C 176.588 176.588 176.069 0.519 RESID 31 (T): CA 59.943 59.943 60.832 -0.889 RESID 31 (T): CB 70.983 70.983 70.765 0.218 RESID 31 (T): H 8.215 8.215 8.070 0.145 RESID 32 (V): N 123.255 123.255 126.334 -3.079 RESID 32 (V): HA 3.225 3.225 3.286 -0.061 RESID 32 (V): C 177.968 177.968 176.785 1.183 RESID 32 (V): CA 65.999 65.999 66.595 -0.596 RESID 32 (V): CB 30.713 30.713 31.175 -0.462 RESID 32 (V): H 8.297 8.297 8.971 -0.674 RESID 33 (A): N 122.978 122.978 122.025 0.953 RESID 33 (A): HA 3.882 3.882 3.785 0.097 RESID 33 (A): C 180.224 180.224 179.735 0.489 RESID 33 (A): CA 56.008 56.008 55.799 0.209 RESID 33 (A): CB 18.111 18.111 17.728 0.383 RESID 33 (A): H 9.131 9.131 8.769 0.362 RESID 34 (S): N 115.295 115.295 115.226 0.069 RESID 34 (S): HA 4.293 4.293 4.124 0.169 RESID 34 (S): C 177.116 177.116 176.731 0.385 RESID 34 (S): CA 62.234 62.234 61.398 0.836 RESID 34 (S): CB 63.411 63.411 62.951 0.460 RESID 34 (S): H 7.871 7.871 8.099 -0.228 RESID 35 (L): N 128.157 128.157 123.559 4.598 RESID 35 (L): HA 3.993 3.993 4.112 -0.119 RESID 35 (L): C 177.717 177.717 177.733 -0.016 RESID 35 (L): CA 58.471 58.471 57.666 0.805 RESID 35 (L): CB 42.070 42.070 41.579 0.491 RESID 35 (L): H 8.162 8.162 8.315 -0.153 RESID 36 (K): N 117.875 117.875 120.110 -2.235 RESID 36 (K): HA 5.033 5.033 4.350 0.683 RESID 36 (K): C 181.061 181.061 179.101 1.960 RESID 36 (K): CA 58.738 58.738 59.843 -1.105 RESID 36 (K): CB 34.115 34.115 32.068 2.047 RESID 36 (K): H 8.632 8.632 8.599 0.033 RESID 37 (D): N 119.795 119.795 120.069 -0.274 RESID 37 (D): HA 4.648 4.648 4.513 0.135 RESID 37 (D): C 178.132 178.132 178.750 -0.618 RESID 37 (D): CA 57.836 57.836 57.404 0.432 RESID 37 (D): CB 40.913 40.913 40.863 0.050 RESID 37 (D): H 7.717 7.717 8.424 -0.707 RESID 38 (M): N 121.795 121.795 119.211 2.584 RESID 38 (M): HA 4.155 4.155 4.105 0.050 RESID 38 (M): C 178.173 178.173 178.666 -0.493 RESID 38 (M): CA 59.353 59.353 59.639 -0.286 RESID 38 (M): CB 33.482 33.482 32.708 0.774 RESID 38 (M): H 8.140 8.140 8.265 -0.125 RESID 39 (V): N 117.909 117.909 119.821 -1.912 RESID 39 (V): HA 4.004 4.004 3.906 0.098 RESID 39 (V): C 178.553 178.553 178.235 0.318 RESID 39 (V): CA 66.942 66.942 66.496 0.446 RESID 39 (V): CB 31.586 31.586 30.725 0.861 RESID 39 (V): H 8.572 8.572 8.181 0.391 RESID 40 (F): N 123.823 123.823 121.567 2.256 RESID 40 (F): HA 4.557 4.557 4.431 0.126 RESID 40 (F): C 178.491 178.491 177.406 1.085 RESID 40 (F): CA 60.294 60.294 61.918 -1.624 RESID 40 (F): CB 38.633 38.633 39.053 -0.420 RESID 40 (F): H 8.707 8.707 7.882 0.825 RESID 41 (L): N 121.596 121.596 118.972 2.624 RESID 41 (L): HA 3.604 3.604 3.642 -0.038 RESID 41 (L): C 178.955 178.955 178.544 0.411 RESID 41 (L): CA 58.016 58.016 57.505 0.511 RESID 41 (L): CB 41.634 41.634 41.510 0.124 RESID 41 (L): H 8.159 8.159 8.308 -0.149 RESID 42 (D): N 116.260 116.260 118.715 -2.455 RESID 42 (D): HA 4.382 4.382 4.207 0.175 RESID 42 (D): C 177.471 177.471 177.222 0.249 RESID 42 (D): CA 56.430 56.430 56.210 0.220 RESID 42 (D): CB 41.607 41.607 41.231 0.376 RESID 42 (D): H 8.026 8.026 8.477 -0.451 RESID 43 (Y): N 114.787 114.787 115.385 -0.598 RESID 43 (Y): HA 4.225 4.225 4.508 -0.283 RESID 43 (Y): C 176.379 176.379 175.794 0.585 RESID 43 (Y): CA 58.827 58.827 57.728 1.099 RESID 43 (Y): CB 39.759 39.759 38.290 1.469 RESID 43 (Y): H 8.282 8.282 8.294 -0.012 RESID 44 (G): N 107.866 107.866 106.730 1.136 RESID 44 (G): C 174.338 174.338 174.537 -0.199 RESID 44 (G): CA 45.762 45.762 45.371 0.391 RESID 44 (G): H 7.826 7.826 7.546 0.280 RESID 45 (F): N 119.343 119.343 122.040 -2.697 RESID 45 (F): HA 5.388 5.388 4.851 0.537 RESID 45 (F): C 172.635 172.635 174.769 -2.134 RESID 45 (F): CA 51.988 51.988 54.091 -2.103 RESID 45 (F): CB 37.800 37.800 38.489 -0.689 RESID 45 (F): H 6.212 6.212 7.679 -1.467 RESID 46 (P): HA 4.212 4.212 4.669 -0.457 RESID 47 (P): HA 4.176 4.176 4.302 -0.126 RESID 47 (P): C 178.700 178.700 178.225 0.475 RESID 47 (P): CA 66.726 66.726 65.629 1.097 RESID 47 (P): CB 32.743 32.743 31.735 1.008 RESID 48 (V): N 111.371 111.371 117.606 -6.235 RESID 48 (V): HA 4.082 4.082 3.876 0.206 RESID 48 (V): C 175.948 175.948 176.975 -1.027 RESID 48 (V): CA 63.796 63.796 64.741 -0.945 RESID 48 (V): CB 31.501 31.501 31.767 -0.266 RESID 48 (V): H 7.862 7.862 7.720 0.142 RESID 49 (L): N 117.787 117.787 118.133 -0.346 RESID 49 (L): HA 4.517 4.517 4.083 0.434 RESID 49 (L): C 175.490 175.490 177.722 -2.232 RESID 49 (L): CA 53.901 53.901 56.349 -2.448 RESID 49 (L): CB 40.992 40.992 42.192 -1.200 RESID 49 (L): H 7.648 7.648 7.137 0.511 RESID 50 (Q): N 117.064 117.064 118.440 -1.376 RESID 50 (Q): HA 4.170 4.170 4.172 -0.002 RESID 50 (Q): CA 56.010 56.010 56.139 -0.129 RESID 50 (Q): CB 31.370 31.370 27.698 3.672 RESID 50 (Q): H 7.376 7.376 8.438 -1.062 RESID 52 (W): HA 4.353 4.353 4.857 -0.504 RESID 52 (W): C 174.868 174.868 175.837 -0.969 RESID 52 (W): CA 56.727 56.727 58.636 -1.909 RESID 52 (W): CB 28.934 28.934 30.084 -1.150 RESID 53 (V): N 126.326 126.326 126.102 0.224 RESID 53 (V): HA 3.677 3.677 4.504 -0.827 RESID 53 (V): C 173.943 173.943 174.275 -0.332 RESID 53 (V): CA 57.070 57.070 61.558 -4.488 RESID 53 (V): CB 34.037 34.037 33.444 0.593 RESID 53 (V): H 8.525 8.525 9.433 -0.908 RESID 54 (I): N 122.310 122.310 119.975 2.335 RESID 54 (I): HA 4.654 4.654 4.575 0.079 RESID 54 (I): CA 60.762 60.762 59.541 1.221 RESID 54 (I): CB 41.000 41.000 41.049 -0.049 RESID 54 (I): H 8.006 8.006 8.317 -0.311 RESID 55 (G): C 175.471 175.471 175.343 0.128 RESID 55 (G): CA 48.013 48.013 47.042 0.971 RESID 56 (Q): N 111.690 111.690 118.061 -6.371 RESID 56 (Q): HA 3.927 3.927 4.454 -0.527 RESID 56 (Q): C 175.683 175.683 175.558 0.125 RESID 56 (Q): CA 57.041 57.041 54.526 2.515 RESID 56 (Q): CB 28.691 28.691 27.991 0.700 RESID 56 (Q): H 8.972 8.972 8.394 0.578 RESID 57 (R): N 120.629 120.629 121.669 -1.040 RESID 57 (R): HA 4.506 4.506 4.201 0.305 RESID 57 (R): C 175.232 175.232 175.222 0.010 RESID 57 (R): CA 55.676 55.676 57.009 -1.333 RESID 57 (R): CB 29.239 29.239 30.848 -1.609 RESID 57 (R): H 8.505 8.505 7.616 0.889 RESID 58 (L): N 114.814 114.814 124.223 -9.409 RESID 58 (L): HA 3.767 3.767 4.635 -0.868 RESID 58 (L): H 8.371 8.371 8.466 -0.095 RESID 59 (A): N 115.826 115.826 125.694 -9.868 RESID 59 (A): HA 4.302 4.302 4.245 0.057 RESID 59 (A): CA 52.526 52.526 52.922 -0.396 RESID 59 (A): CB 18.074 18.074 17.346 0.728 RESID 59 (A): H 7.955 7.955 8.728 -0.773 RESID 60 (R): N 115.166 115.166 119.645 -4.479 RESID 60 (R): HA 4.507 4.507 4.486 0.021 RESID 60 (R): C 178.429 178.429 175.718 2.711 RESID 60 (R): CA 55.323 55.323 55.923 -0.600 RESID 60 (R): CB 29.089 29.089 32.731 -3.642 RESID 60 (R): H 7.917 7.917 8.138 -0.221 RESID 61 (D): N 119.389 119.389 126.042 -6.653 RESID 61 (D): HA 4.214 4.214 4.393 -0.179 RESID 61 (D): C 176.880 176.880 176.841 0.039 RESID 61 (D): CA 57.979 57.979 56.634 1.345 RESID 61 (D): CB 41.514 41.514 40.819 0.695 RESID 61 (D): H 8.309 8.309 8.875 -0.566 RESID 62 (Q): N 113.090 113.090 115.581 -2.491 RESID 62 (Q): HA 4.465 4.465 4.193 0.272 RESID 62 (Q): C 176.397 176.397 176.382 0.015 RESID 62 (Q): CA 56.350 56.350 55.599 0.751 RESID 62 (Q): CB 28.096 28.096 27.648 0.448 RESID 62 (Q): H 8.611 8.611 8.248 0.363 RESID 63 (E): N 119.851 119.851 119.673 0.178 RESID 63 (E): HA 4.557 4.557 4.251 0.306 RESID 63 (E): C 176.236 176.236 177.211 -0.975 RESID 63 (E): CA 55.369 55.369 56.111 -0.742 RESID 63 (E): CB 31.040 31.040 30.289 0.751 RESID 63 (E): H 7.885 7.885 7.368 0.517 RESID 64 (T): N 108.125 108.125 114.646 -6.521 RESID 64 (T): HA 4.988 4.988 4.815 0.173 RESID 64 (T): C 178.372 178.372 176.782 1.590 RESID 64 (T): CA 59.940 59.940 62.049 -2.109 RESID 64 (T): CB 71.802 71.802 69.799 2.003 RESID 64 (T): H 8.368 8.368 8.517 -0.149 RESID 65 (L): N 122.800 122.800 122.901 -0.101 RESID 65 (L): HA 3.943 3.943 4.006 -0.063 RESID 65 (L): C 180.730 180.730 178.911 1.819 RESID 65 (L): CA 58.964 58.964 58.105 0.859 RESID 65 (L): CB 39.337 39.337 41.308 -1.971 RESID 65 (L): H 8.679 8.679 9.219 -0.540 RESID 66 (H): N 121.587 121.587 118.598 2.989 RESID 66 (H): HA 4.392 4.392 4.576 -0.184 RESID 66 (H): C 179.970 179.970 177.017 2.953 RESID 66 (H): CA 60.281 60.281 58.573 1.708 RESID 66 (H): CB 30.891 30.891 29.261 1.630 RESID 66 (H): H 9.432 9.432 9.058 0.374 RESID 67 (S): N 117.711 117.711 113.077 4.634 RESID 67 (S): HA 4.226 4.226 4.252 -0.026 RESID 67 (S): C 175.051 175.051 175.560 -0.509 RESID 67 (S): CA 61.625 61.625 60.755 0.870 RESID 67 (S): CB 62.901 62.901 63.361 -0.460 RESID 67 (S): H 8.211 8.211 7.941 0.270 RESID 68 (H): N 119.139 119.139 118.602 0.537 RESID 68 (H): HA 4.658 4.658 4.435 0.223 RESID 68 (H): C 174.308 174.308 175.847 -1.539 RESID 68 (H): CA 56.928 56.928 57.493 -0.565 RESID 68 (H): CB 30.638 30.638 30.263 0.375 RESID 68 (H): H 7.607 7.607 8.113 -0.506 RESID 69 (G): N 106.147 106.147 105.730 0.417 RESID 69 (G): C 173.849 173.849 173.431 0.418 RESID 69 (G): CA 45.692 45.692 44.256 1.436 RESID 69 (G): H 7.894 7.894 7.637 0.257 RESID 70 (V): N 121.814 121.814 120.824 0.990 RESID 70 (V): HA 3.980 3.980 3.836 0.144 RESID 70 (V): C 174.721 174.721 175.880 -1.159 RESID 70 (V): CA 63.533 63.533 62.975 0.558 RESID 70 (V): CB 30.386 30.386 31.190 -0.804 RESID 70 (V): H 7.384 7.384 7.081 0.303 RESID 71 (R): N 123.713 123.713 126.734 -3.021 RESID 71 (R): HA 4.575 4.575 4.248 0.327 RESID 71 (R): C 175.249 175.249 175.080 0.169 RESID 71 (R): CA 56.102 56.102 56.035 0.067 RESID 71 (R): CB 35.020 35.020 31.307 3.713 RESID 71 (R): H 9.319 9.319 8.619 0.700 RESID 72 (Q): N 119.592 119.592 114.125 5.467 RESID 72 (Q): HA 4.832 4.832 4.404 0.428 RESID 72 (Q): C 173.470 173.470 173.439 0.031 RESID 72 (Q): CA 54.329 54.329 53.906 0.423 RESID 72 (Q): CB 32.503 32.503 30.618 1.885 RESID 72 (Q): H 8.935 8.935 7.463 1.472 RESID 73 (N): N 118.123 118.123 118.588 -0.465 RESID 73 (N): HA 4.862 4.862 4.700 0.162 RESID 73 (N): C 177.428 177.428 176.331 1.097 RESID 73 (N): CA 54.541 54.541 53.431 1.110 RESID 73 (N): CB 38.640 38.640 38.866 -0.226 RESID 73 (N): H 8.744 8.744 8.449 0.295 RESID 74 (G): N 111.694 111.694 108.322 3.372 RESID 74 (G): C 174.666 174.666 173.647 1.019 RESID 74 (G): CA 45.472 45.472 44.676 0.796 RESID 74 (G): H 9.779 9.779 8.181 1.598 RESID 75 (D): N 122.267 122.267 120.759 1.508 RESID 75 (D): HA 4.884 4.884 4.643 0.241 RESID 75 (D): C 173.996 173.996 174.409 -0.413 RESID 75 (D): CA 56.140 56.140 53.369 2.771 RESID 75 (D): CB 41.715 41.715 42.634 -0.919 RESID 75 (D): H 7.923 7.923 7.230 0.693 RESID 76 (S): N 111.974 111.974 116.674 -4.700 RESID 76 (S): HA 5.922 5.922 5.525 0.397 RESID 76 (S): C 174.149 174.149 172.782 1.367 RESID 76 (S): CA 57.643 57.643 57.036 0.607 RESID 76 (S): CB 67.833 67.833 66.598 1.235 RESID 76 (S): H 8.229 8.229 8.470 -0.241 RESID 77 (A): N 121.293 121.293 123.872 -2.579 RESID 77 (A): HA 4.801 4.801 4.553 0.248 RESID 77 (A): C 173.571 173.571 174.562 -0.991 RESID 77 (A): CA 51.411 51.411 50.549 0.862 RESID 77 (A): CB 24.258 24.258 22.511 1.747 RESID 77 (A): H 8.672 8.672 8.982 -0.310 RESID 78 (Y): N 119.415 119.415 117.734 1.681 RESID 78 (Y): HA 4.735 4.735 5.044 -0.309 RESID 78 (Y): C 172.382 172.382 174.136 -1.754 RESID 78 (Y): CA 57.602 57.602 56.879 0.723 RESID 78 (Y): CB 41.018 41.018 41.712 -0.694 RESID 78 (Y): H 8.521 8.521 8.340 0.181 RESID 79 (L): N 125.101 125.101 124.470 0.631 RESID 79 (L): HA 4.030 4.030 4.876 -0.846 RESID 79 (L): C 173.140 173.140 174.323 -1.183 RESID 79 (L): CA 52.541 52.541 53.053 -0.512 RESID 79 (L): CB 42.280 42.280 44.820 -2.540 RESID 79 (L): H 8.218 8.218 9.425 -1.207 RESID 80 (Y): N 126.713 126.713 128.662 -1.949 RESID 80 (Y): CA 56.561 56.561 55.388 1.173 RESID 80 (Y): CB 37.303 37.303 41.142 -3.839 RESID 80 (Y): H 9.016 9.016 9.482 -0.466 RESID 81 (L): HA 4.982 4.982 4.948 0.034 RESID 81 (L): CA 52.500 52.500 52.606 -0.106 RESID 81 (L): CB 41.961 41.961 43.791 -1.830 RESID 82 (L): N 124.459 124.459 123.422 1.037 RESID 82 (L): HA 4.354 4.354 4.117 0.237 RESID 82 (L): C 176.500 176.500 177.476 -0.976 RESID 82 (L): CA 53.904 53.904 54.033 -0.129 RESID 82 (L): CB 42.758 42.758 42.340 0.418 RESID 82 (L): H 8.898 8.898 8.389 0.509 RESID 83 (S): N 113.203 113.203 114.771 -1.568 RESID 83 (S): HA 4.351 4.351 4.226 0.125 RESID 83 (S): C 174.662 174.662 175.020 -0.358 RESID 83 (S): CA 58.099 58.099 59.742 -1.643 RESID 83 (S): CB 64.197 64.197 63.063 1.134 RESID 83 (S): H 8.277 8.277 8.612 -0.335 RESID 84 (A): N 126.171 126.171 124.134 2.037 RESID 84 (A): HA 4.290 4.290 4.403 -0.113 RESID 84 (A): C 177.502 177.502 177.173 0.329 RESID 84 (A): CA 52.550 52.550 52.074 0.476 RESID 84 (A): CB 19.386 19.386 19.813 -0.427 RESID 84 (A): H 8.494 8.494 6.970 1.524 RESID 85 (R): N 119.720 119.720 118.964 0.756 RESID 85 (R): HA 4.269 4.269 4.429 -0.160 RESID 85 (R): C 175.930 175.930 174.758 1.172 RESID 85 (R): CA 56.146 56.146 55.843 0.303 RESID 85 (R): CB 30.844 30.844 32.421 -1.577 RESID 85 (R): H 8.338 8.338 8.369 -0.031 RESID 86 (N): N 119.902 119.902 121.170 -1.268 RESID 86 (N): HA 4.784 4.784 5.285 -0.501 RESID 86 (N): C 175.451 175.451 173.984 1.467 RESID 86 (N): CA 53.418 53.418 53.069 0.349 RESID 86 (N): CB 38.821 38.821 40.642 -1.821 RESID 86 (N): H 8.514 8.514 8.541 -0.027 RESID 87 (T): N 114.204 114.204 117.797 -3.593 RESID 87 (T): HA 4.306 4.306 4.722 -0.416 RESID 87 (T): C 174.492 174.492 175.200 -0.708 RESID 87 (T): CA 62.025 62.025 60.368 1.657 RESID 87 (T): CB 69.679 69.679 71.206 -1.527 RESID 87 (T): H 8.131 8.131 8.635 -0.504 RESID 88 (S): N 117.855 117.855 121.547 -3.692 RESID 88 (S): HA 4.498 4.498 4.311 0.186 RESID 88 (S): C 174.238 174.238 175.113 -0.875 RESID 88 (S): CA 58.503 58.503 61.236 -2.733 RESID 88 (S): CB 63.837 63.837 63.015 0.822 RESID 88 (S): H 8.310 8.310 8.892 -0.582 RESID 89 (L): N 124.161 124.161 121.106 3.055 RESID 89 (L): HA 4.376 4.376 4.099 0.277 RESID 89 (L): C 176.159 176.159 177.874 -1.715 RESID 89 (L): CA 55.251 55.251 56.124 -0.873 RESID 89 (L): CB 42.462 42.462 42.197 0.265 RESID 89 (L): H 8.266 8.266 7.791 0.475 N HA C CA CB H RESID 3 (T): ----- -0.061 0.021 1.397 2.356 ----- RESID 4 (Q): -1.892 0.170 -1.506 -0.770 0.548 0.763 RESID 5 (D): -0.979 0.215 0.457 0.122 -0.087 -0.389 RESID 6 (I): 3.248 -0.014 -0.328 0.277 0.724 0.001 RESID 7 (R): 0.366 0.023 -1.209 -0.831 -0.778 -0.008 RESID 8 (L): 4.533 -0.060 -0.021 0.449 1.558 0.092 RESID 9 (W): 3.372 0.073 0.227 3.527 0.756 -0.135 RESID 10 (V): 2.156 0.237 -1.997 -0.634 1.302 0.623 RESID 11 (S): 2.893 -0.719 ----- 3.853 -0.299 0.114 RESID 12 (V): -3.369 -0.252 -0.436 -1.440 0.086 -0.809 RESID 13 (E): 0.586 -0.065 ----- -0.247 -0.514 -0.843 RESID 14 (D): 3.477 -0.425 -0.023 0.491 -1.799 1.369 RESID 15 (A): -8.199 -0.132 -0.094 -0.390 -0.798 -0.270 RESID 16 (Q): -0.036 -0.005 -1.133 0.075 0.003 -0.346 RESID 17 (M): 1.283 -0.124 ----- 0.501 -0.624 0.248 RESID 18 (H): ----- -0.188 -1.241 -0.933 ----- ----- RESID 19 (T): 6.807 0.156 0.942 -0.378 0.908 0.651 RESID 20 (V): -1.155 -0.243 -0.357 1.034 -0.301 -0.572 RESID 21 (T): -1.887 0.035 0.607 -1.173 0.449 -0.072 RESID 22 (I): 1.567 -0.083 -0.575 0.509 1.227 0.091 RESID 23 (W): -4.294 0.182 0.808 -0.485 -0.127 -0.477 RESID 24 (L): -1.370 -0.007 -0.141 -0.705 1.899 -0.296 RESID 25 (T): -0.690 -0.468 0.559 1.440 -0.640 0.333 RESID 26 (V): -4.396 -0.194 -0.528 -0.903 0.539 -0.155 RESID 27 (R): -2.349 0.260 0.943 -0.705 3.977 -1.332 RESID 28 (P): ----- -0.103 -2.759 -0.422 0.326 ----- RESID 29 (D): -5.408 0.036 -1.139 -1.976 -1.188 -0.375 RESID 30 (M): 1.651 0.044 0.143 0.313 1.641 -0.461 RESID 31 (T): -3.338 -0.254 0.519 -0.889 0.218 0.145 RESID 32 (V): -3.079 -0.061 1.183 -0.596 -0.462 -0.674 RESID 33 (A): 0.953 0.097 0.489 0.209 0.383 0.362 RESID 34 (S): 0.069 0.169 0.385 0.836 0.460 -0.228 RESID 35 (L): 4.598 -0.119 -0.016 0.805 0.491 -0.153 RESID 36 (K): -2.235 0.683 1.960 -1.105 2.047 0.033 RESID 37 (D): -0.274 0.135 -0.618 0.432 0.050 -0.707 RESID 38 (M): 2.584 0.050 -0.493 -0.286 0.774 -0.125 RESID 39 (V): -1.912 0.098 0.318 0.446 0.861 0.391 RESID 40 (F): 2.256 0.126 1.085 -1.624 -0.420 0.825 RESID 41 (L): 2.624 -0.038 0.411 0.511 0.124 -0.149 RESID 42 (D): -2.455 0.175 0.249 0.220 0.376 -0.451 RESID 43 (Y): -0.598 -0.283 0.585 1.099 1.469 -0.012 RESID 44 (G): 1.136 ----- -0.199 0.391 ----- 0.280 RESID 45 (F): -2.697 0.537 -2.134 -2.103 -0.689 -1.467 RESID 46 (P): ----- -0.457 ----- ----- ----- ----- RESID 47 (P): ----- -0.126 0.475 1.097 1.008 ----- RESID 48 (V): -6.235 0.206 -1.027 -0.945 -0.266 0.142 RESID 49 (L): -0.346 0.434 -2.232 -2.448 -1.200 0.511 RESID 50 (Q): -1.376 -0.002 ----- -0.129 3.672 -1.062 RESID 52 (W): ----- -0.504 -0.969 -1.909 -1.150 ----- RESID 53 (V): 0.224 -0.827 -0.332 -4.488 0.593 -0.908 RESID 54 (I): 2.335 0.079 ----- 1.221 -0.049 -0.311 RESID 55 (G): ----- ----- 0.128 0.971 ----- ----- RESID 56 (Q): -6.371 -0.527 0.125 2.515 0.700 0.578 RESID 57 (R): -1.040 0.305 0.010 -1.333 -1.609 0.889 RESID 58 (L): -9.409 -0.868 ----- ----- ----- -0.095 RESID 59 (A): -9.868 0.057 ----- -0.396 0.728 -0.773 RESID 60 (R): -4.479 0.021 2.711 -0.600 -3.642 -0.221 RESID 61 (D): -6.653 -0.179 0.039 1.345 0.695 -0.566 RESID 62 (Q): -2.491 0.272 0.015 0.751 0.448 0.363 RESID 63 (E): 0.178 0.306 -0.975 -0.742 0.751 0.517 RESID 64 (T): -6.521 0.173 1.590 -2.109 2.003 -0.149 RESID 65 (L): -0.101 -0.063 1.819 0.859 -1.971 -0.540 RESID 66 (H): 2.989 -0.184 2.953 1.708 1.630 0.374 RESID 67 (S): 4.634 -0.026 -0.509 0.870 -0.460 0.270 RESID 68 (H): 0.537 0.223 -1.539 -0.565 0.375 -0.506 RESID 69 (G): 0.417 ----- 0.418 1.436 ----- 0.257 RESID 70 (V): 0.990 0.144 -1.159 0.558 -0.804 0.303 RESID 71 (R): -3.021 0.327 0.169 0.067 3.713 0.700 RESID 72 (Q): 5.467 0.428 0.031 0.423 1.885 1.472 RESID 73 (N): -0.465 0.162 1.097 1.110 -0.226 0.295 RESID 74 (G): 3.372 ----- 1.019 0.796 ----- 1.598 RESID 75 (D): 1.508 0.241 -0.413 2.771 -0.919 0.693 RESID 76 (S): -4.700 0.397 1.367 0.607 1.235 -0.241 RESID 77 (A): -2.579 0.248 -0.991 0.862 1.747 -0.310 RESID 78 (Y): 1.681 -0.309 -1.754 0.723 -0.694 0.181 RESID 79 (L): 0.631 -0.846 -1.183 -0.512 -2.540 -1.207 RESID 80 (Y): -1.949 ----- ----- 1.173 -3.839 -0.466 RESID 81 (L): ----- 0.034 ----- -0.106 -1.830 ----- RESID 82 (L): 1.037 0.237 -0.976 -0.129 0.418 0.509 RESID 83 (S): -1.568 0.125 -0.358 -1.643 1.134 -0.335 RESID 84 (A): 2.037 -0.113 0.329 0.476 -0.427 1.524 RESID 85 (R): 0.756 -0.160 1.172 0.303 -1.577 -0.031 RESID 86 (N): -1.268 -0.501 1.467 0.349 -1.821 -0.027 RESID 87 (T): -3.593 -0.416 -0.708 1.657 -1.527 -0.504 RESID 88 (S): -3.692 0.186 -0.875 -2.733 0.822 -0.582 RESID 89 (L): 3.055 0.277 -1.715 -0.873 0.265 0.475 DATA CS_STAT_INFO N RMS: 3.439 ppm Count: 78 Average Difference: 0.671 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 90 Average Difference: -0.020 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 76 Average Difference: 0.077 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 85 Average Difference: -0.014 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 80 Average Difference: -0.186 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 78 Average Difference: 0.018 +/- 0.618 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.365 0.089 RESID 2 (P): CA 62.487 62.487 64.339 -1.852 RESID 2 (P): CB 32.601 32.601 31.635 0.966 RESID 3 (T): HA 4.371 4.371 4.386 -0.015 RESID 3 (T): C 173.814 173.814 173.735 0.079 RESID 3 (T): CA 62.259 62.259 61.288 0.971 RESID 3 (T): CB 69.831 69.831 69.910 -0.079 RESID 4 (Q): N 122.555 122.555 120.451 2.104 RESID 4 (Q): HA 4.387 4.387 4.556 -0.169 RESID 4 (Q): C 174.673 174.673 175.199 -0.526 RESID 4 (Q): CA 55.794 55.794 55.279 0.515 RESID 4 (Q): CB 30.059 30.059 32.040 -1.981 RESID 4 (Q): H 8.496 8.496 8.394 0.102 RESID 5 (D): N 120.261 120.261 120.420 -0.159 RESID 5 (D): HA 4.838 4.838 4.848 -0.010 RESID 5 (D): C 176.245 176.245 175.694 0.551 RESID 5 (D): CA 54.537 54.537 53.506 1.031 RESID 5 (D): CB 41.754 41.754 42.291 -0.537 RESID 5 (D): H 7.927 7.927 8.281 -0.354 RESID 6 (I): N 118.229 118.229 113.973 4.256 RESID 6 (I): HA 4.675 4.675 4.714 -0.039 RESID 6 (I): C 174.352 174.352 174.523 -0.171 RESID 6 (I): CA 59.262 59.262 59.565 -0.303 RESID 6 (I): CB 42.503 42.503 41.291 1.212 RESID 6 (I): H 9.113 9.113 8.886 0.227 RESID 7 (R): N 123.019 123.019 123.716 -0.697 RESID 7 (R): HA 5.082 5.082 5.099 -0.017 RESID 7 (R): C 173.889 173.889 174.928 -1.039 RESID 7 (R): CA 54.860 54.860 55.307 -0.447 RESID 7 (R): CB 30.423 30.423 31.409 -0.986 RESID 7 (R): H 8.704 8.704 8.764 -0.060 RESID 8 (L): N 130.483 130.483 126.327 4.156 RESID 8 (L): HA 4.742 4.742 4.998 -0.256 RESID 8 (L): C 174.510 174.510 174.543 -0.033 RESID 8 (L): CA 53.539 53.539 52.913 0.626 RESID 8 (L): CB 47.099 47.099 45.561 1.538 RESID 8 (L): H 9.566 9.566 9.484 0.082 RESID 9 (W): N 130.399 130.399 126.786 3.613 RESID 9 (W): HA 5.181 5.181 5.148 0.033 RESID 9 (W): C 175.670 175.670 175.410 0.260 RESID 9 (W): CA 57.128 57.128 53.748 3.380 RESID 9 (W): CB 30.960 30.960 30.690 0.270 RESID 9 (W): H 8.821 8.821 8.836 -0.015 RESID 10 (V): N 125.037 125.037 122.025 3.012 RESID 10 (V): HA 4.604 4.604 4.658 -0.054 RESID 10 (V): C 173.167 173.167 175.493 -2.326 RESID 10 (V): CA 60.422 60.422 60.907 -0.485 RESID 10 (V): CB 34.287 34.287 33.690 0.598 RESID 10 (V): H 9.731 9.731 9.279 0.452 RESID 11 (S): N 126.607 126.607 123.663 2.944 RESID 11 (S): HA 3.758 3.758 4.837 -1.079 RESID 11 (S): CA 62.299 62.299 58.288 4.011 RESID 11 (S): CB 62.682 62.682 63.626 -0.944 RESID 11 (S): H 9.211 9.211 9.282 -0.071 RESID 12 (V): N 125.021 125.021 126.493 -1.472 RESID 12 (V): HA 4.517 4.517 4.612 -0.095 RESID 12 (V): C 174.817 174.817 174.862 -0.045 RESID 12 (V): CA 60.614 60.614 60.590 0.024 RESID 12 (V): CB 32.316 32.316 32.247 0.069 RESID 12 (V): H 8.465 8.465 9.295 -0.830 RESID 13 (E): N 129.436 129.436 127.395 2.041 RESID 13 (E): HA 4.972 4.972 5.215 -0.243 RESID 13 (E): CA 54.600 54.600 54.493 0.107 RESID 13 (E): CB 32.428 32.428 33.586 -1.158 RESID 13 (E): H 8.650 8.650 9.164 -0.514 RESID 14 (D): N 129.228 129.228 125.050 4.178 RESID 14 (D): HA 4.648 4.648 5.027 -0.379 RESID 14 (D): C 177.187 177.187 177.496 -0.309 RESID 14 (D): CA 52.532 52.532 53.411 -0.879 RESID 14 (D): CB 41.526 41.526 43.882 -2.356 RESID 14 (D): H 10.531 10.531 9.135 1.396 RESID 15 (A): N 118.952 118.952 127.721 -8.769 RESID 15 (A): HA 4.228 4.228 4.336 -0.108 RESID 15 (A): C 178.364 178.364 179.279 -0.915 RESID 15 (A): CA 54.174 54.174 54.759 -0.585 RESID 15 (A): CB 18.177 18.177 19.049 -0.872 RESID 15 (A): H 8.382 8.382 8.606 -0.224 RESID 16 (Q): N 116.834 116.834 115.893 0.941 RESID 16 (Q): HA 4.334 4.334 4.213 0.121 RESID 16 (Q): C 174.890 174.890 175.864 -0.974 RESID 16 (Q): CA 55.586 55.586 56.191 -0.605 RESID 16 (Q): CB 28.352 28.352 28.891 -0.539 RESID 16 (Q): H 8.142 8.142 8.953 -0.811 RESID 17 (M): N 112.753 112.753 113.290 -0.537 RESID 17 (M): HA 3.909 3.909 4.163 -0.254 RESID 17 (M): CA 57.314 57.314 56.132 1.182 RESID 17 (M): CB 29.175 29.175 30.602 -1.427 RESID 17 (M): H 8.247 8.247 7.805 0.442 RESID 18 (H): HA 4.390 4.390 4.672 -0.282 RESID 18 (H): C 173.239 173.239 173.846 -0.607 RESID 18 (H): CA 56.570 56.570 55.171 1.399 RESID 19 (T): N 129.632 129.632 123.606 6.026 RESID 19 (T): HA 5.545 5.545 5.103 0.442 RESID 19 (T): C 174.341 174.341 173.365 0.976 RESID 19 (T): CA 60.832 60.832 61.727 -0.895 RESID 19 (T): CB 71.028 71.028 70.052 0.976 RESID 19 (T): H 9.109 9.109 8.525 0.584 RESID 20 (V): N 121.665 121.665 126.216 -4.551 RESID 20 (V): HA 4.501 4.501 4.409 0.092 RESID 20 (V): C 173.602 173.602 174.144 -0.542 RESID 20 (V): CA 60.248 60.248 60.552 -0.304 RESID 20 (V): CB 35.361 35.361 36.171 -0.810 RESID 20 (V): H 8.558 8.558 9.068 -0.510 RESID 21 (T): N 116.545 116.545 119.836 -3.291 RESID 21 (T): HA 5.091 5.091 5.231 -0.140 RESID 21 (T): C 174.320 174.320 173.411 0.909 RESID 21 (T): CA 60.221 60.221 61.193 -0.972 RESID 21 (T): CB 70.340 70.340 69.770 0.569 RESID 21 (T): H 8.095 8.095 8.201 -0.106 RESID 22 (I): N 120.515 120.515 118.925 1.590 RESID 22 (I): HA 4.565 4.565 4.686 -0.121 RESID 22 (I): C 172.820 172.820 173.523 -0.703 RESID 22 (I): CA 59.696 59.696 59.139 0.557 RESID 22 (I): CB 42.401 42.401 41.723 0.678 RESID 22 (I): H 8.785 8.785 8.721 0.064 RESID 23 (W): N 119.389 119.389 122.821 -3.432 RESID 23 (W): HA 5.556 5.556 5.398 0.158 RESID 23 (W): C 176.322 176.322 175.795 0.527 RESID 23 (W): CA 55.849 55.849 56.695 -0.846 RESID 23 (W): CB 31.442 31.442 31.527 -0.085 RESID 23 (W): H 8.222 8.222 8.956 -0.734 RESID 24 (L): N 122.032 122.032 124.450 -2.418 RESID 24 (L): HA 4.970 4.970 4.981 -0.011 RESID 24 (L): C 176.063 176.063 176.229 -0.166 RESID 24 (L): CA 52.922 52.922 53.613 -0.691 RESID 24 (L): CB 46.630 46.630 45.007 1.623 RESID 24 (L): H 9.252 9.252 9.620 -0.368 RESID 25 (T): N 120.424 120.424 120.929 -0.505 RESID 25 (T): HA 5.075 5.075 5.356 -0.281 RESID 25 (T): C 174.406 174.406 173.975 0.431 RESID 25 (T): CA 62.746 62.746 61.963 0.783 RESID 25 (T): CB 68.515 68.515 68.865 -0.350 RESID 25 (T): H 8.872 8.872 8.689 0.183 RESID 26 (V): N 118.229 118.229 120.937 -2.708 RESID 26 (V): HA 4.737 4.737 4.775 -0.038 RESID 26 (V): C 173.368 173.368 173.831 -0.463 RESID 26 (V): CA 58.056 58.056 58.936 -0.880 RESID 26 (V): CB 35.815 35.815 35.826 -0.011 RESID 26 (V): H 9.122 9.122 9.233 -0.111 RESID 27 (R): N 116.527 116.527 118.534 -2.007 RESID 27 (R): HA 5.149 5.149 4.837 0.312 RESID 27 (R): C 176.077 176.077 175.036 1.041 RESID 27 (R): CA 52.857 52.857 52.981 -0.124 RESID 27 (R): CB 32.823 32.823 29.223 3.600 RESID 27 (R): H 7.222 7.222 7.824 -0.602 RESID 28 (P): HA 4.151 4.151 4.411 -0.260 RESID 28 (P): C 175.257 175.257 177.832 -2.575 RESID 28 (P): CA 65.025 65.025 65.552 -0.526 RESID 28 (P): CB 32.056 32.056 31.924 0.132 RESID 29 (D): N 111.072 111.072 115.154 -4.082 RESID 29 (D): HA 4.553 4.553 4.448 0.105 RESID 29 (D): C 175.709 175.709 176.942 -1.233 RESID 29 (D): CA 53.505 53.505 55.671 -2.166 RESID 29 (D): CB 39.647 39.647 40.469 -0.822 RESID 29 (D): H 8.088 8.088 8.530 -0.442 RESID 30 (M): N 120.062 120.062 118.890 1.172 RESID 30 (M): HA 4.382 4.382 4.501 -0.119 RESID 30 (M): C 175.622 175.622 175.523 0.099 RESID 30 (M): CA 56.377 56.377 57.072 -0.695 RESID 30 (M): CB 34.624 34.624 34.011 0.613 RESID 30 (M): H 7.624 7.624 8.173 -0.549 RESID 31 (T): N 111.012 111.012 112.885 -1.873 RESID 31 (T): HA 4.786 4.786 5.149 -0.363 RESID 31 (T): C 176.588 176.588 176.052 0.536 RESID 31 (T): CA 59.943 59.943 59.400 0.543 RESID 31 (T): CB 70.983 70.983 71.321 -0.338 RESID 31 (T): H 8.215 8.215 8.568 -0.353 RESID 32 (V): N 123.255 123.255 126.240 -2.985 RESID 32 (V): HA 3.225 3.225 3.278 -0.053 RESID 32 (V): C 177.968 177.968 176.577 1.391 RESID 32 (V): CA 65.999 65.999 67.095 -1.096 RESID 32 (V): CB 30.713 30.713 31.507 -0.794 RESID 32 (V): H 8.297 8.297 8.781 -0.484 RESID 33 (A): N 122.978 122.978 122.758 0.220 RESID 33 (A): HA 3.882 3.882 3.808 0.074 RESID 33 (A): C 180.224 180.224 179.219 1.005 RESID 33 (A): CA 56.008 56.008 55.986 0.022 RESID 33 (A): CB 18.111 18.111 18.072 0.039 RESID 33 (A): H 9.131 9.131 8.682 0.449 RESID 34 (S): N 115.295 115.295 114.558 0.737 RESID 34 (S): HA 4.293 4.293 4.148 0.145 RESID 34 (S): C 177.116 177.116 176.548 0.568 RESID 34 (S): CA 62.234 62.234 60.980 1.254 RESID 34 (S): CB 63.411 63.411 62.269 1.142 RESID 34 (S): H 7.871 7.871 7.905 -0.034 RESID 35 (L): N 128.157 128.157 124.494 3.663 RESID 35 (L): HA 3.993 3.993 4.016 -0.023 RESID 35 (L): C 177.717 177.717 177.779 -0.062 RESID 35 (L): CA 58.471 58.471 57.695 0.776 RESID 35 (L): CB 42.070 42.070 41.412 0.658 RESID 35 (L): H 8.162 8.162 8.429 -0.267 RESID 36 (K): N 117.875 117.875 118.302 -0.427 RESID 36 (K): HA 5.033 5.033 4.231 0.802 RESID 36 (K): C 181.061 181.061 179.002 2.059 RESID 36 (K): CA 58.738 58.738 59.230 -0.492 RESID 36 (K): CB 34.115 34.115 31.683 2.432 RESID 36 (K): H 8.632 8.632 8.499 0.133 RESID 37 (D): N 119.795 119.795 121.436 -1.641 RESID 37 (D): HA 4.648 4.648 4.533 0.115 RESID 37 (D): C 178.132 178.132 178.604 -0.472 RESID 37 (D): CA 57.836 57.836 57.530 0.306 RESID 37 (D): CB 40.913 40.913 40.932 -0.019 RESID 37 (D): H 7.717 7.717 8.169 -0.452 RESID 38 (M): N 121.795 121.795 118.668 3.127 RESID 38 (M): HA 4.155 4.155 4.064 0.091 RESID 38 (M): C 178.173 178.173 178.702 -0.529 RESID 38 (M): CA 59.353 59.353 59.537 -0.184 RESID 38 (M): CB 33.482 33.482 32.436 1.046 RESID 38 (M): H 8.140 8.140 8.469 -0.329 RESID 39 (V): N 117.909 117.909 119.963 -2.054 RESID 39 (V): HA 4.004 4.004 3.838 0.166 RESID 39 (V): C 178.553 178.553 178.235 0.318 RESID 39 (V): CA 66.942 66.942 65.876 1.066 RESID 39 (V): CB 31.586 31.586 30.535 1.051 RESID 39 (V): H 8.572 8.572 8.038 0.534 RESID 40 (F): N 123.823 123.823 122.006 1.817 RESID 40 (F): HA 4.557 4.557 4.503 0.054 RESID 40 (F): C 178.491 178.491 177.605 0.886 RESID 40 (F): CA 60.294 60.294 61.674 -1.380 RESID 40 (F): CB 38.633 38.633 38.868 -0.235 RESID 40 (F): H 8.707 8.707 8.326 0.381 RESID 41 (L): N 121.596 121.596 119.521 2.075 RESID 41 (L): HA 3.604 3.604 3.525 0.079 RESID 41 (L): C 178.955 178.955 178.395 0.560 RESID 41 (L): CA 58.016 58.016 57.542 0.474 RESID 41 (L): CB 41.634 41.634 41.268 0.366 RESID 41 (L): H 8.159 8.159 8.526 -0.367 RESID 42 (D): N 116.260 116.260 118.625 -2.365 RESID 42 (D): HA 4.382 4.382 4.200 0.182 RESID 42 (D): C 177.471 177.471 177.291 0.180 RESID 42 (D): CA 56.430 56.430 56.421 0.009 RESID 42 (D): CB 41.607 41.607 41.120 0.487 RESID 42 (D): H 8.026 8.026 8.466 -0.440 RESID 43 (Y): N 114.787 114.787 115.366 -0.579 RESID 43 (Y): HA 4.225 4.225 4.586 -0.361 RESID 43 (Y): C 176.379 176.379 176.042 0.337 RESID 43 (Y): CA 58.827 58.827 57.814 1.013 RESID 43 (Y): CB 39.759 39.759 38.434 1.325 RESID 43 (Y): H 8.282 8.282 8.352 -0.070 RESID 44 (G): N 107.866 107.866 108.633 -0.767 RESID 44 (G): C 174.338 174.338 174.344 -0.006 RESID 44 (G): CA 45.762 45.762 45.702 0.060 RESID 44 (G): H 7.826 7.826 7.821 0.005 RESID 45 (F): N 119.343 119.343 121.634 -2.291 RESID 45 (F): HA 5.388 5.388 4.804 0.584 RESID 45 (F): C 172.635 172.635 174.381 -1.746 RESID 45 (F): CA 51.988 51.988 53.919 -1.931 RESID 45 (F): CB 37.800 37.800 38.738 -0.938 RESID 45 (F): H 6.212 6.212 7.633 -1.421 RESID 46 (P): HA 4.212 4.212 4.273 -0.061 RESID 47 (P): HA 4.176 4.176 4.258 -0.082 RESID 47 (P): C 178.700 178.700 178.671 0.029 RESID 47 (P): CA 66.726 66.726 65.399 1.327 RESID 47 (P): CB 32.743 32.743 31.749 0.994 RESID 48 (V): N 111.371 111.371 116.005 -4.634 RESID 48 (V): HA 4.082 4.082 3.793 0.289 RESID 48 (V): C 175.948 175.948 176.855 -0.907 RESID 48 (V): CA 63.796 63.796 65.233 -1.437 RESID 48 (V): CB 31.501 31.501 31.897 -0.396 RESID 48 (V): H 7.862 7.862 7.675 0.187 RESID 49 (L): N 117.787 117.787 119.360 -1.573 RESID 49 (L): HA 4.517 4.517 4.107 0.410 RESID 49 (L): C 175.490 175.490 177.334 -1.844 RESID 49 (L): CA 53.901 53.901 56.593 -2.692 RESID 49 (L): CB 40.992 40.992 42.261 -1.269 RESID 49 (L): H 7.648 7.648 7.256 0.392 RESID 50 (Q): N 117.064 117.064 118.306 -1.242 RESID 50 (Q): HA 4.170 4.170 4.087 0.083 RESID 50 (Q): CA 56.010 56.010 56.594 -0.584 RESID 50 (Q): CB 31.370 31.370 28.165 3.205 RESID 50 (Q): H 7.376 7.376 8.027 -0.651 RESID 52 (W): HA 4.353 4.353 4.842 -0.489 RESID 52 (W): C 174.868 174.868 176.100 -1.232 RESID 52 (W): CA 56.727 56.727 58.178 -1.451 RESID 52 (W): CB 28.934 28.934 30.880 -1.946 RESID 53 (V): N 126.326 126.326 126.101 0.225 RESID 53 (V): HA 3.677 3.677 4.651 -0.974 RESID 53 (V): C 173.943 173.943 174.393 -0.450 RESID 53 (V): CA 57.070 57.070 61.445 -4.375 RESID 53 (V): CB 34.037 34.037 34.160 -0.123 RESID 53 (V): H 8.525 8.525 9.727 -1.202 RESID 54 (I): N 122.310 122.310 125.297 -2.987 RESID 54 (I): HA 4.654 4.654 4.579 0.075 RESID 54 (I): CA 60.762 60.762 60.049 0.713 RESID 54 (I): CB 41.000 41.000 41.577 -0.577 RESID 54 (I): H 8.006 8.006 8.771 -0.765 RESID 55 (G): C 175.471 175.471 175.115 0.356 RESID 55 (G): CA 48.013 48.013 47.540 0.473 RESID 56 (Q): N 111.690 111.690 117.883 -6.193 RESID 56 (Q): HA 3.927 3.927 4.326 -0.399 RESID 56 (Q): C 175.683 175.683 174.848 0.835 RESID 56 (Q): CA 57.041 57.041 54.551 2.490 RESID 56 (Q): CB 28.691 28.691 29.033 -0.342 RESID 56 (Q): H 8.972 8.972 8.072 0.900 RESID 57 (R): N 120.629 120.629 118.809 1.820 RESID 57 (R): HA 4.506 4.506 3.347 1.159 RESID 57 (R): C 175.232 175.232 175.282 -0.050 RESID 57 (R): CA 55.676 55.676 56.114 -0.438 RESID 57 (R): CB 29.239 29.239 30.745 -1.506 RESID 57 (R): H 8.505 8.505 7.792 0.713 RESID 58 (L): N 114.814 114.814 124.300 -9.486 RESID 58 (L): HA 3.767 3.767 4.607 -0.840 RESID 58 (L): H 8.371 8.371 8.622 -0.251 RESID 59 (A): N 115.826 115.826 124.813 -8.987 RESID 59 (A): HA 4.302 4.302 4.312 -0.010 RESID 59 (A): CA 52.526 52.526 52.811 -0.285 RESID 59 (A): CB 18.074 18.074 17.250 0.824 RESID 59 (A): H 7.955 7.955 8.679 -0.724 RESID 60 (R): N 115.166 115.166 120.810 -5.644 RESID 60 (R): HA 4.507 4.507 4.589 -0.082 RESID 60 (R): C 178.429 178.429 175.974 2.455 RESID 60 (R): CA 55.323 55.323 55.880 -0.557 RESID 60 (R): CB 29.089 29.089 32.447 -3.358 RESID 60 (R): H 7.917 7.917 8.180 -0.263 RESID 61 (D): N 119.389 119.389 126.567 -7.178 RESID 61 (D): HA 4.214 4.214 4.389 -0.175 RESID 61 (D): C 176.880 176.880 177.163 -0.283 RESID 61 (D): CA 57.979 57.979 57.146 0.833 RESID 61 (D): CB 41.514 41.514 40.837 0.677 RESID 61 (D): H 8.309 8.309 8.926 -0.617 RESID 62 (Q): N 113.090 113.090 115.781 -2.691 RESID 62 (Q): HA 4.465 4.465 4.159 0.306 RESID 62 (Q): C 176.397 176.397 175.773 0.624 RESID 62 (Q): CA 56.350 56.350 55.813 0.537 RESID 62 (Q): CB 28.096 28.096 27.546 0.550 RESID 62 (Q): H 8.611 8.611 8.191 0.420 RESID 63 (E): N 119.851 119.851 120.016 -0.165 RESID 63 (E): HA 4.557 4.557 4.240 0.317 RESID 63 (E): C 176.236 176.236 176.679 -0.443 RESID 63 (E): CA 55.369 55.369 55.969 -0.600 RESID 63 (E): CB 31.040 31.040 30.047 0.993 RESID 63 (E): H 7.885 7.885 7.389 0.496 RESID 64 (T): N 108.125 108.125 118.958 -10.833 RESID 64 (T): HA 4.988 4.988 4.625 0.363 RESID 64 (T): C 178.372 178.372 176.445 1.927 RESID 64 (T): CA 59.940 59.940 61.825 -1.885 RESID 64 (T): CB 71.802 71.802 69.634 2.168 RESID 64 (T): H 8.368 8.368 8.300 0.068 RESID 65 (L): N 122.800 122.800 125.158 -2.358 RESID 65 (L): HA 3.943 3.943 3.783 0.160 RESID 65 (L): C 180.730 180.730 178.543 2.187 RESID 65 (L): CA 58.964 58.964 58.151 0.813 RESID 65 (L): CB 39.337 39.337 41.306 -1.968 RESID 65 (L): H 8.679 8.679 9.354 -0.675 RESID 66 (H): N 121.587 121.587 119.345 2.242 RESID 66 (H): HA 4.392 4.392 4.434 -0.042 RESID 66 (H): C 179.970 179.970 178.051 1.919 RESID 66 (H): CA 60.281 60.281 60.295 -0.014 RESID 66 (H): CB 30.891 30.891 29.708 1.183 RESID 66 (H): H 9.432 9.432 8.861 0.571 RESID 67 (S): N 117.711 117.711 115.232 2.479 RESID 67 (S): HA 4.226 4.226 4.354 -0.128 RESID 67 (S): C 175.051 175.051 175.471 -0.420 RESID 67 (S): CA 61.625 61.625 61.110 0.515 RESID 67 (S): CB 62.901 62.901 62.970 -0.069 RESID 67 (S): H 8.211 8.211 7.832 0.379 RESID 68 (H): N 119.139 119.139 118.140 0.999 RESID 68 (H): HA 4.658 4.658 4.650 0.008 RESID 68 (H): C 174.308 174.308 175.713 -1.405 RESID 68 (H): CA 56.928 56.928 55.383 1.545 RESID 68 (H): CB 30.638 30.638 29.626 1.012 RESID 68 (H): H 7.607 7.607 7.451 0.156 RESID 69 (G): N 106.147 106.147 107.401 -1.254 RESID 69 (G): C 173.849 173.849 174.641 -0.792 RESID 69 (G): CA 45.692 45.692 45.375 0.317 RESID 69 (G): H 7.894 7.894 8.173 -0.279 RESID 70 (V): N 121.814 121.814 121.400 0.414 RESID 70 (V): HA 3.980 3.980 3.792 0.188 RESID 70 (V): C 174.721 174.721 175.406 -0.685 RESID 70 (V): CA 63.533 63.533 62.692 0.841 RESID 70 (V): CB 30.386 30.386 28.968 1.418 RESID 70 (V): H 7.384 7.384 7.979 -0.595 RESID 71 (R): N 123.713 123.713 124.351 -0.638 RESID 71 (R): HA 4.575 4.575 4.348 0.227 RESID 71 (R): C 175.249 175.249 175.187 0.062 RESID 71 (R): CA 56.102 56.102 55.656 0.446 RESID 71 (R): CB 35.020 35.020 31.504 3.516 RESID 71 (R): H 9.319 9.319 8.288 1.031 RESID 72 (Q): N 119.592 119.592 115.875 3.717 RESID 72 (Q): HA 4.832 4.832 4.460 0.372 RESID 72 (Q): C 173.470 173.470 173.757 -0.287 RESID 72 (Q): CA 54.329 54.329 53.793 0.536 RESID 72 (Q): CB 32.503 32.503 30.582 1.921 RESID 72 (Q): H 8.935 8.935 7.555 1.380 RESID 73 (N): N 118.123 118.123 118.051 0.072 RESID 73 (N): HA 4.862 4.862 4.573 0.289 RESID 73 (N): C 177.428 177.428 176.109 1.319 RESID 73 (N): CA 54.541 54.541 53.303 1.238 RESID 73 (N): CB 38.640 38.640 38.890 -0.250 RESID 73 (N): H 8.744 8.744 8.349 0.395 RESID 74 (G): N 111.694 111.694 107.337 4.357 RESID 74 (G): C 174.666 174.666 173.347 1.319 RESID 74 (G): CA 45.472 45.472 44.471 1.001 RESID 74 (G): H 9.779 9.779 8.787 0.992 RESID 75 (D): N 122.267 122.267 120.549 1.718 RESID 75 (D): HA 4.884 4.884 4.519 0.365 RESID 75 (D): C 173.996 173.996 174.438 -0.442 RESID 75 (D): CA 56.140 56.140 54.059 2.081 RESID 75 (D): CB 41.715 41.715 42.073 -0.358 RESID 75 (D): H 7.923 7.923 7.462 0.461 RESID 76 (S): N 111.974 111.974 117.101 -5.127 RESID 76 (S): HA 5.922 5.922 5.507 0.415 RESID 76 (S): C 174.149 174.149 173.173 0.976 RESID 76 (S): CA 57.643 57.643 57.210 0.433 RESID 76 (S): CB 67.833 67.833 66.320 1.513 RESID 76 (S): H 8.229 8.229 8.240 -0.011 RESID 77 (A): N 121.293 121.293 124.684 -3.391 RESID 77 (A): HA 4.801 4.801 4.824 -0.023 RESID 77 (A): C 173.571 173.571 174.346 -0.775 RESID 77 (A): CA 51.411 51.411 50.689 0.722 RESID 77 (A): CB 24.258 24.258 22.840 1.417 RESID 77 (A): H 8.672 8.672 9.230 -0.558 RESID 78 (Y): N 119.415 119.415 121.033 -1.618 RESID 78 (Y): HA 4.735 4.735 5.415 -0.680 RESID 78 (Y): C 172.382 172.382 173.031 -0.649 RESID 78 (Y): CA 57.602 57.602 56.263 1.339 RESID 78 (Y): CB 41.018 41.018 42.051 -1.033 RESID 78 (Y): H 8.521 8.521 8.900 -0.379 RESID 79 (L): N 125.101 125.101 129.600 -4.499 RESID 79 (L): HA 4.030 4.030 4.613 -0.583 RESID 79 (L): C 173.140 173.140 173.493 -0.353 RESID 79 (L): CA 52.541 52.541 52.650 -0.109 RESID 79 (L): CB 42.280 42.280 45.219 -2.939 RESID 79 (L): H 8.218 8.218 8.892 -0.674 RESID 80 (Y): N 126.713 126.713 128.426 -1.713 RESID 80 (Y): CA 56.561 56.561 54.278 2.284 RESID 80 (Y): CB 37.303 37.303 40.319 -3.016 RESID 80 (Y): H 9.016 9.016 9.433 -0.417 RESID 81 (L): HA 4.982 4.982 4.722 0.260 RESID 81 (L): CA 52.500 52.500 53.063 -0.563 RESID 81 (L): CB 41.961 41.961 43.152 -1.191 RESID 82 (L): N 124.459 124.459 124.965 -0.506 RESID 82 (L): HA 4.354 4.354 3.884 0.470 RESID 82 (L): C 176.500 176.500 177.107 -0.607 RESID 82 (L): CA 53.904 53.904 54.355 -0.451 RESID 82 (L): CB 42.758 42.758 42.702 0.056 RESID 82 (L): H 8.898 8.898 7.573 1.325 RESID 83 (S): N 113.203 113.203 116.418 -3.215 RESID 83 (S): HA 4.351 4.351 4.176 0.175 RESID 83 (S): C 174.662 174.662 174.901 -0.239 RESID 83 (S): CA 58.099 58.099 59.856 -1.757 RESID 83 (S): CB 64.197 64.197 63.340 0.857 RESID 83 (S): H 8.277 8.277 8.406 -0.129 RESID 84 (A): N 126.171 126.171 125.129 1.042 RESID 84 (A): HA 4.290 4.290 4.153 0.137 RESID 84 (A): C 177.502 177.502 176.158 1.344 RESID 84 (A): CA 52.550 52.550 52.860 -0.310 RESID 84 (A): CB 19.386 19.386 19.400 -0.014 RESID 84 (A): H 8.494 8.494 7.571 0.923 RESID 85 (R): N 119.720 119.720 120.147 -0.427 RESID 85 (R): HA 4.269 4.269 4.457 -0.188 RESID 85 (R): C 175.930 175.930 174.775 1.155 RESID 85 (R): CA 56.146 56.146 55.316 0.830 RESID 85 (R): CB 30.844 30.844 32.858 -2.014 RESID 85 (R): H 8.338 8.338 8.178 0.160 RESID 86 (N): N 119.902 119.902 122.498 -2.596 RESID 86 (N): HA 4.784 4.784 4.969 -0.185 RESID 86 (N): C 175.451 175.451 175.491 -0.040 RESID 86 (N): CA 53.418 53.418 52.463 0.955 RESID 86 (N): CB 38.821 38.821 39.114 -0.293 RESID 86 (N): H 8.514 8.514 8.643 -0.129 RESID 87 (T): N 114.204 114.204 123.432 -9.228 RESID 87 (T): HA 4.306 4.306 4.240 0.066 RESID 87 (T): C 174.492 174.492 174.479 0.013 RESID 87 (T): CA 62.025 62.025 62.980 -0.955 RESID 87 (T): CB 69.679 69.679 67.768 1.911 RESID 87 (T): H 8.131 8.131 8.667 -0.536 RESID 88 (S): N 117.855 117.855 121.339 -3.484 RESID 88 (S): HA 4.498 4.498 4.766 -0.268 RESID 88 (S): C 174.238 174.238 174.988 -0.750 RESID 88 (S): CA 58.503 58.503 57.149 1.354 RESID 88 (S): CB 63.837 63.837 62.069 1.768 RESID 88 (S): H 8.310 8.310 9.012 -0.702 RESID 89 (L): N 124.161 124.161 121.678 2.483 RESID 89 (L): HA 4.376 4.376 4.277 0.099 RESID 89 (L): C 176.159 176.159 175.863 0.296 RESID 89 (L): CA 55.251 55.251 54.915 0.336 RESID 89 (L): CB 42.462 42.462 39.336 3.126 RESID 89 (L): H 8.266 8.266 8.136 0.129 N HA C CA CB H RESID 3 (T): ----- -0.015 0.079 0.971 -0.079 ----- RESID 4 (Q): 2.104 -0.169 -0.526 0.515 -1.981 0.102 RESID 5 (D): -0.159 -0.010 0.551 1.031 -0.537 -0.354 RESID 6 (I): 4.256 -0.039 -0.171 -0.303 1.212 0.227 RESID 7 (R): -0.697 -0.017 -1.039 -0.447 -0.986 -0.060 RESID 8 (L): 4.156 -0.256 -0.033 0.626 1.538 0.082 RESID 9 (W): 3.613 0.033 0.260 3.380 0.270 -0.015 RESID 10 (V): 3.012 -0.054 -2.326 -0.485 0.598 0.452 RESID 11 (S): 2.944 -1.079 ----- 4.011 -0.944 -0.071 RESID 12 (V): -1.472 -0.095 -0.045 0.024 0.069 -0.830 RESID 13 (E): 2.041 -0.243 ----- 0.107 -1.158 -0.514 RESID 14 (D): 4.178 -0.379 -0.309 -0.879 -2.356 1.396 RESID 15 (A): -8.769 -0.108 -0.915 -0.585 -0.872 -0.224 RESID 16 (Q): 0.941 0.121 -0.974 -0.605 -0.539 -0.811 RESID 17 (M): -0.537 -0.254 ----- 1.182 -1.427 0.442 RESID 18 (H): ----- -0.282 -0.607 1.399 ----- ----- RESID 19 (T): 6.026 0.442 0.976 -0.895 0.976 0.584 RESID 20 (V): -4.551 0.092 -0.542 -0.304 -0.810 -0.510 RESID 21 (T): -3.291 -0.140 0.909 -0.972 0.569 -0.106 RESID 22 (I): 1.590 -0.121 -0.703 0.557 0.678 0.064 RESID 23 (W): -3.432 0.158 0.527 -0.846 -0.085 -0.734 RESID 24 (L): -2.418 -0.011 -0.166 -0.691 1.623 -0.368 RESID 25 (T): -0.505 -0.281 0.431 0.783 -0.350 0.183 RESID 26 (V): -2.708 -0.038 -0.463 -0.880 -0.011 -0.111 RESID 27 (R): -2.007 0.312 1.041 -0.124 3.600 -0.602 RESID 28 (P): ----- -0.260 -2.575 -0.526 0.132 ----- RESID 29 (D): -4.082 0.105 -1.233 -2.166 -0.822 -0.442 RESID 30 (M): 1.172 -0.119 0.099 -0.695 0.613 -0.549 RESID 31 (T): -1.873 -0.363 0.536 0.543 -0.338 -0.353 RESID 32 (V): -2.985 -0.053 1.391 -1.096 -0.794 -0.484 RESID 33 (A): 0.220 0.074 1.005 0.022 0.039 0.449 RESID 34 (S): 0.737 0.145 0.568 1.254 1.142 -0.034 RESID 35 (L): 3.663 -0.023 -0.062 0.776 0.658 -0.267 RESID 36 (K): -0.427 0.802 2.059 -0.492 2.432 0.133 RESID 37 (D): -1.641 0.115 -0.472 0.306 -0.019 -0.452 RESID 38 (M): 3.127 0.091 -0.529 -0.184 1.046 -0.329 RESID 39 (V): -2.054 0.166 0.318 1.066 1.051 0.534 RESID 40 (F): 1.817 0.054 0.886 -1.380 -0.235 0.381 RESID 41 (L): 2.075 0.079 0.560 0.474 0.366 -0.367 RESID 42 (D): -2.365 0.182 0.180 0.009 0.487 -0.440 RESID 43 (Y): -0.579 -0.361 0.337 1.013 1.325 -0.070 RESID 44 (G): -0.767 ----- -0.006 0.060 ----- 0.005 RESID 45 (F): -2.291 0.584 -1.746 -1.931 -0.938 -1.421 RESID 46 (P): ----- -0.061 ----- ----- ----- ----- RESID 47 (P): ----- -0.082 0.029 1.327 0.994 ----- RESID 48 (V): -4.634 0.289 -0.907 -1.437 -0.396 0.187 RESID 49 (L): -1.573 0.410 -1.844 -2.692 -1.269 0.392 RESID 50 (Q): -1.242 0.083 ----- -0.584 3.205 -0.651 RESID 52 (W): ----- -0.489 -1.232 -1.451 -1.946 ----- RESID 53 (V): 0.225 -0.974 -0.450 -4.375 -0.123 -1.202 RESID 54 (I): -2.987 0.075 ----- 0.713 -0.577 -0.765 RESID 55 (G): ----- ----- 0.356 0.473 ----- ----- RESID 56 (Q): -6.193 -0.399 0.835 2.490 -0.342 0.900 RESID 57 (R): 1.820 1.159 -0.050 -0.438 -1.506 0.713 RESID 58 (L): -9.486 -0.840 ----- ----- ----- -0.251 RESID 59 (A): -8.987 -0.010 ----- -0.285 0.824 -0.724 RESID 60 (R): -5.644 -0.082 2.455 -0.557 -3.358 -0.263 RESID 61 (D): -7.178 -0.175 -0.283 0.833 0.677 -0.617 RESID 62 (Q): -2.691 0.306 0.624 0.537 0.550 0.420 RESID 63 (E): -0.165 0.317 -0.443 -0.600 0.993 0.496 RESID 64 (T): -10.833 0.363 1.927 -1.885 2.168 0.068 RESID 65 (L): -2.358 0.160 2.187 0.813 -1.968 -0.675 RESID 66 (H): 2.242 -0.042 1.919 -0.014 1.183 0.571 RESID 67 (S): 2.479 -0.128 -0.420 0.515 -0.069 0.379 RESID 68 (H): 0.999 0.008 -1.405 1.545 1.012 0.156 RESID 69 (G): -1.254 ----- -0.792 0.317 ----- -0.279 RESID 70 (V): 0.414 0.188 -0.685 0.841 1.418 -0.595 RESID 71 (R): -0.638 0.227 0.062 0.446 3.516 1.031 RESID 72 (Q): 3.717 0.372 -0.287 0.536 1.921 1.380 RESID 73 (N): 0.072 0.289 1.319 1.238 -0.250 0.395 RESID 74 (G): 4.357 ----- 1.319 1.001 ----- 0.992 RESID 75 (D): 1.718 0.365 -0.442 2.081 -0.358 0.461 RESID 76 (S): -5.127 0.415 0.976 0.433 1.513 -0.011 RESID 77 (A): -3.391 -0.023 -0.775 0.722 1.417 -0.558 RESID 78 (Y): -1.618 -0.680 -0.649 1.339 -1.033 -0.379 RESID 79 (L): -4.499 -0.583 -0.353 -0.109 -2.939 -0.674 RESID 80 (Y): -1.713 ----- ----- 2.284 -3.016 -0.417 RESID 81 (L): ----- 0.260 ----- -0.563 -1.191 ----- RESID 82 (L): -0.506 0.470 -0.607 -0.451 0.056 1.325 RESID 83 (S): -3.215 0.175 -0.239 -1.757 0.857 -0.129 RESID 84 (A): 1.042 0.137 1.344 -0.310 -0.014 0.923 RESID 85 (R): -0.427 -0.188 1.155 0.830 -2.014 0.160 RESID 86 (N): -2.596 -0.185 -0.040 0.955 -0.293 -0.129 RESID 87 (T): -9.228 0.066 0.013 -0.955 1.911 -0.536 RESID 88 (S): -3.484 -0.268 -0.750 1.354 1.768 -0.702 RESID 89 (L): 2.483 0.099 0.296 0.336 3.126 0.129 DATA CS_STAT_INFO N RMS: 3.668 ppm Count: 78 Average Difference: 1.052 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 90 Average Difference: -0.039 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 76 Average Difference: -0.019 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 85 Average Difference: -0.085 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 80 Average Difference: -0.157 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 78 Average Difference: 0.051 +/- 0.577 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.525 -0.071 RESID 2 (P): CA 62.487 62.487 62.980 -0.493 RESID 2 (P): CB 32.601 32.601 31.870 0.731 RESID 3 (T): HA 4.371 4.371 4.196 0.175 RESID 3 (T): C 173.814 173.814 173.669 0.145 RESID 3 (T): CA 62.259 62.259 62.956 -0.697 RESID 3 (T): CB 69.831 69.831 68.281 1.550 RESID 4 (Q): N 122.555 122.555 122.999 -0.444 RESID 4 (Q): HA 4.387 4.387 4.584 -0.197 RESID 4 (Q): C 174.673 174.673 174.962 -0.289 RESID 4 (Q): CA 55.794 55.794 54.607 1.187 RESID 4 (Q): CB 30.059 30.059 30.246 -0.187 RESID 4 (Q): H 8.496 8.496 7.929 0.567 RESID 5 (D): N 120.261 120.261 119.253 1.008 RESID 5 (D): HA 4.838 4.838 5.062 -0.224 RESID 5 (D): C 176.245 176.245 175.717 0.528 RESID 5 (D): CA 54.537 54.537 53.793 0.744 RESID 5 (D): CB 41.754 41.754 41.720 0.034 RESID 5 (D): H 7.927 7.927 8.410 -0.483 RESID 6 (I): N 118.229 118.229 115.328 2.901 RESID 6 (I): HA 4.675 4.675 4.654 0.021 RESID 6 (I): C 174.352 174.352 174.724 -0.372 RESID 6 (I): CA 59.262 59.262 59.179 0.083 RESID 6 (I): CB 42.503 42.503 41.815 0.688 RESID 6 (I): H 9.113 9.113 9.016 0.097 RESID 7 (R): N 123.019 123.019 123.200 -0.181 RESID 7 (R): HA 5.082 5.082 5.076 0.006 RESID 7 (R): C 173.889 173.889 175.021 -1.132 RESID 7 (R): CA 54.860 54.860 55.579 -0.719 RESID 7 (R): CB 30.423 30.423 31.104 -0.681 RESID 7 (R): H 8.704 8.704 8.762 -0.058 RESID 8 (L): N 130.483 130.483 126.572 3.911 RESID 8 (L): HA 4.742 4.742 5.068 -0.326 RESID 8 (L): C 174.510 174.510 174.745 -0.235 RESID 8 (L): CA 53.539 53.539 52.853 0.686 RESID 8 (L): CB 47.099 47.099 45.377 1.722 RESID 8 (L): H 9.566 9.566 9.479 0.087 RESID 9 (W): N 130.399 130.399 127.352 3.047 RESID 9 (W): HA 5.181 5.181 5.245 -0.064 RESID 9 (W): C 175.670 175.670 175.584 0.086 RESID 9 (W): CA 57.128 57.128 53.751 3.377 RESID 9 (W): CB 30.960 30.960 30.172 0.788 RESID 9 (W): H 8.821 8.821 8.868 -0.047 RESID 10 (V): N 125.037 125.037 123.295 1.742 RESID 10 (V): HA 4.604 4.604 4.211 0.393 RESID 10 (V): C 173.167 173.167 175.210 -2.043 RESID 10 (V): CA 60.422 60.422 60.758 -0.336 RESID 10 (V): CB 34.287 34.287 33.092 1.195 RESID 10 (V): H 9.731 9.731 9.212 0.519 RESID 11 (S): N 126.607 126.607 123.566 3.041 RESID 11 (S): HA 3.758 3.758 4.275 -0.517 RESID 11 (S): CA 62.299 62.299 58.412 3.887 RESID 11 (S): CB 62.682 62.682 62.696 -0.014 RESID 11 (S): H 9.211 9.211 9.169 0.042 RESID 12 (V): N 125.021 125.021 126.710 -1.689 RESID 12 (V): HA 4.517 4.517 5.027 -0.510 RESID 12 (V): C 174.817 174.817 174.788 0.029 RESID 12 (V): CA 60.614 60.614 60.663 -0.049 RESID 12 (V): CB 32.316 32.316 34.259 -1.943 RESID 12 (V): H 8.465 8.465 9.179 -0.714 RESID 13 (E): N 129.436 129.436 127.434 2.002 RESID 13 (E): HA 4.972 4.972 5.016 -0.044 RESID 13 (E): CA 54.600 54.600 54.208 0.392 RESID 13 (E): CB 32.428 32.428 32.792 -0.364 RESID 13 (E): H 8.650 8.650 8.397 0.253 RESID 14 (D): N 129.228 129.228 124.587 4.641 RESID 14 (D): HA 4.648 4.648 5.319 -0.671 RESID 14 (D): C 177.187 177.187 177.219 -0.032 RESID 14 (D): CA 52.532 52.532 51.844 0.688 RESID 14 (D): CB 41.526 41.526 43.802 -2.276 RESID 14 (D): H 10.531 10.531 8.723 1.808 RESID 15 (A): N 118.952 118.952 126.566 -7.614 RESID 15 (A): HA 4.228 4.228 4.231 -0.003 RESID 15 (A): C 178.364 178.364 179.016 -0.652 RESID 15 (A): CA 54.174 54.174 54.957 -0.783 RESID 15 (A): CB 18.177 18.177 18.782 -0.605 RESID 15 (A): H 8.382 8.382 8.537 -0.155 RESID 16 (Q): N 116.834 116.834 116.905 -0.071 RESID 16 (Q): HA 4.334 4.334 4.296 0.038 RESID 16 (Q): C 174.890 174.890 176.048 -1.158 RESID 16 (Q): CA 55.586 55.586 55.717 -0.131 RESID 16 (Q): CB 28.352 28.352 28.936 -0.584 RESID 16 (Q): H 8.142 8.142 8.696 -0.554 RESID 17 (M): N 112.753 112.753 113.470 -0.717 RESID 17 (M): HA 3.909 3.909 4.054 -0.145 RESID 17 (M): CA 57.314 57.314 55.999 1.315 RESID 17 (M): CB 29.175 29.175 29.739 -0.564 RESID 17 (M): H 8.247 8.247 7.771 0.476 RESID 18 (H): HA 4.390 4.390 4.851 -0.461 RESID 18 (H): C 173.239 173.239 174.268 -1.029 RESID 18 (H): CA 56.570 56.570 55.041 1.530 RESID 19 (T): N 129.632 129.632 122.206 7.426 RESID 19 (T): HA 5.545 5.545 5.175 0.370 RESID 19 (T): C 174.341 174.341 173.503 0.838 RESID 19 (T): CA 60.832 60.832 61.604 -0.772 RESID 19 (T): CB 71.028 71.028 69.281 1.747 RESID 19 (T): H 9.109 9.109 8.552 0.557 RESID 20 (V): N 121.665 121.665 122.486 -0.821 RESID 20 (V): HA 4.501 4.501 4.707 -0.206 RESID 20 (V): C 173.602 173.602 174.011 -0.409 RESID 20 (V): CA 60.248 60.248 59.087 1.161 RESID 20 (V): CB 35.361 35.361 35.864 -0.502 RESID 20 (V): H 8.558 8.558 9.038 -0.480 RESID 21 (T): N 116.545 116.545 118.623 -2.078 RESID 21 (T): HA 5.091 5.091 5.217 -0.126 RESID 21 (T): C 174.320 174.320 173.473 0.847 RESID 21 (T): CA 60.221 60.221 61.321 -1.100 RESID 21 (T): CB 70.340 70.340 69.734 0.606 RESID 21 (T): H 8.095 8.095 8.163 -0.068 RESID 22 (I): N 120.515 120.515 118.669 1.846 RESID 22 (I): HA 4.565 4.565 4.607 -0.042 RESID 22 (I): C 172.820 172.820 173.557 -0.737 RESID 22 (I): CA 59.696 59.696 58.528 1.168 RESID 22 (I): CB 42.401 42.401 41.015 1.386 RESID 22 (I): H 8.785 8.785 8.757 0.028 RESID 23 (W): N 119.389 119.389 123.202 -3.813 RESID 23 (W): HA 5.556 5.556 5.368 0.188 RESID 23 (W): C 176.322 176.322 175.515 0.807 RESID 23 (W): CA 55.849 55.849 55.875 -0.026 RESID 23 (W): CB 31.442 31.442 30.315 1.127 RESID 23 (W): H 8.222 8.222 8.623 -0.401 RESID 24 (L): N 122.032 122.032 123.033 -1.001 RESID 24 (L): HA 4.970 4.970 5.056 -0.086 RESID 24 (L): C 176.063 176.063 176.372 -0.309 RESID 24 (L): CA 52.922 52.922 53.756 -0.834 RESID 24 (L): CB 46.630 46.630 45.522 1.108 RESID 24 (L): H 9.252 9.252 9.484 -0.232 RESID 25 (T): N 120.424 120.424 119.735 0.689 RESID 25 (T): HA 5.075 5.075 5.413 -0.338 RESID 25 (T): C 174.406 174.406 173.876 0.530 RESID 25 (T): CA 62.746 62.746 61.781 0.965 RESID 25 (T): CB 68.515 68.515 69.626 -1.111 RESID 25 (T): H 8.872 8.872 8.506 0.366 RESID 26 (V): N 118.229 118.229 122.375 -4.146 RESID 26 (V): HA 4.737 4.737 4.927 -0.190 RESID 26 (V): C 173.368 173.368 174.099 -0.731 RESID 26 (V): CA 58.056 58.056 58.958 -0.902 RESID 26 (V): CB 35.815 35.815 36.042 -0.227 RESID 26 (V): H 9.122 9.122 9.233 -0.111 RESID 27 (R): N 116.527 116.527 118.458 -1.931 RESID 27 (R): HA 5.149 5.149 4.862 0.287 RESID 27 (R): C 176.077 176.077 174.998 1.079 RESID 27 (R): CA 52.857 52.857 53.807 -0.950 RESID 27 (R): CB 32.823 32.823 28.713 4.110 RESID 27 (R): H 7.222 7.222 8.528 -1.306 RESID 28 (P): HA 4.151 4.151 4.271 -0.120 RESID 28 (P): C 175.257 175.257 178.196 -2.939 RESID 28 (P): CA 65.025 65.025 65.616 -0.591 RESID 28 (P): CB 32.056 32.056 31.847 0.209 RESID 29 (D): N 111.072 111.072 115.276 -4.204 RESID 29 (D): HA 4.553 4.553 4.476 0.077 RESID 29 (D): C 175.709 175.709 177.111 -1.402 RESID 29 (D): CA 53.505 53.505 55.952 -2.447 RESID 29 (D): CB 39.647 39.647 40.823 -1.176 RESID 29 (D): H 8.088 8.088 8.487 -0.399 RESID 30 (M): N 120.062 120.062 118.143 1.919 RESID 30 (M): HA 4.382 4.382 4.318 0.064 RESID 30 (M): C 175.622 175.622 175.541 0.081 RESID 30 (M): CA 56.377 56.377 56.608 -0.231 RESID 30 (M): CB 34.624 34.624 32.824 1.800 RESID 30 (M): H 7.624 7.624 7.920 -0.296 RESID 31 (T): N 111.012 111.012 112.328 -1.316 RESID 31 (T): HA 4.786 4.786 4.872 -0.086 RESID 31 (T): C 176.588 176.588 175.835 0.753 RESID 31 (T): CA 59.943 59.943 60.680 -0.737 RESID 31 (T): CB 70.983 70.983 71.506 -0.523 RESID 31 (T): H 8.215 8.215 8.074 0.141 RESID 32 (V): N 123.255 123.255 125.676 -2.421 RESID 32 (V): HA 3.225 3.225 3.390 -0.165 RESID 32 (V): C 177.968 177.968 176.951 1.017 RESID 32 (V): CA 65.999 65.999 66.010 -0.011 RESID 32 (V): CB 30.713 30.713 30.904 -0.191 RESID 32 (V): H 8.297 8.297 8.360 -0.063 RESID 33 (A): N 122.978 122.978 122.459 0.519 RESID 33 (A): HA 3.882 3.882 3.814 0.068 RESID 33 (A): C 180.224 180.224 179.903 0.321 RESID 33 (A): CA 56.008 56.008 55.814 0.194 RESID 33 (A): CB 18.111 18.111 17.945 0.166 RESID 33 (A): H 9.131 9.131 8.635 0.496 RESID 34 (S): N 115.295 115.295 114.498 0.797 RESID 34 (S): HA 4.293 4.293 4.200 0.093 RESID 34 (S): C 177.116 177.116 176.560 0.556 RESID 34 (S): CA 62.234 62.234 61.604 0.630 RESID 34 (S): CB 63.411 63.411 62.772 0.639 RESID 34 (S): H 7.871 7.871 8.206 -0.335 RESID 35 (L): N 128.157 128.157 123.663 4.494 RESID 35 (L): HA 3.993 3.993 4.036 -0.043 RESID 35 (L): C 177.717 177.717 178.163 -0.446 RESID 35 (L): CA 58.471 58.471 57.696 0.775 RESID 35 (L): CB 42.070 42.070 41.517 0.553 RESID 35 (L): H 8.162 8.162 7.952 0.210 RESID 36 (K): N 117.875 117.875 119.183 -1.308 RESID 36 (K): HA 5.033 5.033 4.327 0.706 RESID 36 (K): C 181.061 181.061 179.515 1.546 RESID 36 (K): CA 58.738 58.738 59.129 -0.391 RESID 36 (K): CB 34.115 34.115 31.439 2.676 RESID 36 (K): H 8.632 8.632 8.550 0.082 RESID 37 (D): N 119.795 119.795 120.845 -1.050 RESID 37 (D): HA 4.648 4.648 4.470 0.178 RESID 37 (D): C 178.132 178.132 178.695 -0.563 RESID 37 (D): CA 57.836 57.836 57.375 0.461 RESID 37 (D): CB 40.913 40.913 40.760 0.153 RESID 37 (D): H 7.717 7.717 7.786 -0.069 RESID 38 (M): N 121.795 121.795 117.930 3.865 RESID 38 (M): HA 4.155 4.155 4.059 0.096 RESID 38 (M): C 178.173 178.173 178.559 -0.386 RESID 38 (M): CA 59.353 59.353 59.395 -0.042 RESID 38 (M): CB 33.482 33.482 32.304 1.178 RESID 38 (M): H 8.140 8.140 7.960 0.180 RESID 39 (V): N 117.909 117.909 120.924 -3.015 RESID 39 (V): HA 4.004 4.004 3.761 0.243 RESID 39 (V): C 178.553 178.553 177.974 0.579 RESID 39 (V): CA 66.942 66.942 67.906 -0.964 RESID 39 (V): CB 31.586 31.586 31.467 0.119 RESID 39 (V): H 8.572 8.572 8.091 0.481 RESID 40 (F): N 123.823 123.823 121.098 2.725 RESID 40 (F): HA 4.557 4.557 4.542 0.015 RESID 40 (F): C 178.491 178.491 177.664 0.827 RESID 40 (F): CA 60.294 60.294 61.240 -0.946 RESID 40 (F): CB 38.633 38.633 39.104 -0.471 RESID 40 (F): H 8.707 8.707 8.110 0.597 RESID 41 (L): N 121.596 121.596 119.986 1.610 RESID 41 (L): HA 3.604 3.604 3.560 0.044 RESID 41 (L): C 178.955 178.955 178.483 0.472 RESID 41 (L): CA 58.016 58.016 57.572 0.444 RESID 41 (L): CB 41.634 41.634 41.187 0.447 RESID 41 (L): H 8.159 8.159 8.553 -0.394 RESID 42 (D): N 116.260 116.260 119.085 -2.825 RESID 42 (D): HA 4.382 4.382 4.143 0.239 RESID 42 (D): C 177.471 177.471 177.359 0.112 RESID 42 (D): CA 56.430 56.430 56.425 0.005 RESID 42 (D): CB 41.607 41.607 40.561 1.046 RESID 42 (D): H 8.026 8.026 8.544 -0.518 RESID 43 (Y): N 114.787 114.787 115.165 -0.378 RESID 43 (Y): HA 4.225 4.225 4.525 -0.300 RESID 43 (Y): C 176.379 176.379 175.956 0.423 RESID 43 (Y): CA 58.827 58.827 57.102 1.726 RESID 43 (Y): CB 39.759 39.759 37.854 1.905 RESID 43 (Y): H 8.282 8.282 7.888 0.394 RESID 44 (G): N 107.866 107.866 108.135 -0.269 RESID 44 (G): C 174.338 174.338 175.015 -0.677 RESID 44 (G): CA 45.762 45.762 45.608 0.154 RESID 44 (G): H 7.826 7.826 7.804 0.022 RESID 45 (F): N 119.343 119.343 121.198 -1.855 RESID 45 (F): HA 5.388 5.388 4.728 0.660 RESID 45 (F): C 172.635 172.635 174.834 -2.199 RESID 45 (F): CA 51.988 51.988 54.616 -2.628 RESID 45 (F): CB 37.800 37.800 37.667 0.133 RESID 45 (F): H 6.212 6.212 7.599 -1.387 RESID 46 (P): HA 4.212 4.212 4.672 -0.460 RESID 47 (P): HA 4.176 4.176 4.275 -0.099 RESID 47 (P): C 178.700 178.700 177.747 0.953 RESID 47 (P): CA 66.726 66.726 65.300 1.426 RESID 47 (P): CB 32.743 32.743 31.657 1.087 RESID 48 (V): N 111.371 111.371 117.267 -5.896 RESID 48 (V): HA 4.082 4.082 3.868 0.214 RESID 48 (V): C 175.948 175.948 177.009 -1.061 RESID 48 (V): CA 63.796 63.796 64.747 -0.951 RESID 48 (V): CB 31.501 31.501 31.851 -0.350 RESID 48 (V): H 7.862 7.862 7.774 0.088 RESID 49 (L): N 117.787 117.787 119.273 -1.486 RESID 49 (L): HA 4.517 4.517 4.133 0.384 RESID 49 (L): C 175.490 175.490 177.621 -2.131 RESID 49 (L): CA 53.901 53.901 55.925 -2.024 RESID 49 (L): CB 40.992 40.992 42.302 -1.310 RESID 49 (L): H 7.648 7.648 7.316 0.332 RESID 50 (Q): N 117.064 117.064 118.518 -1.454 RESID 50 (Q): HA 4.170 4.170 4.172 -0.002 RESID 50 (Q): CA 56.010 56.010 56.322 -0.312 RESID 50 (Q): CB 31.370 31.370 27.390 3.979 RESID 50 (Q): H 7.376 7.376 8.301 -0.925 RESID 52 (W): HA 4.353 4.353 5.402 -1.049 RESID 52 (W): C 174.868 174.868 176.586 -1.718 RESID 52 (W): CA 56.727 56.727 56.959 -0.232 RESID 52 (W): CB 28.934 28.934 30.735 -1.801 RESID 53 (V): N 126.326 126.326 125.231 1.095 RESID 53 (V): HA 3.677 3.677 4.499 -0.822 RESID 53 (V): C 173.943 173.943 174.220 -0.277 RESID 53 (V): CA 57.070 57.070 60.978 -3.908 RESID 53 (V): CB 34.037 34.037 34.213 -0.176 RESID 53 (V): H 8.525 8.525 9.372 -0.847 RESID 54 (I): N 122.310 122.310 125.723 -3.413 RESID 54 (I): HA 4.654 4.654 4.559 0.095 RESID 54 (I): CA 60.762 60.762 59.506 1.256 RESID 54 (I): CB 41.000 41.000 38.157 2.843 RESID 54 (I): H 8.006 8.006 8.575 -0.569 RESID 55 (G): C 175.471 175.471 175.560 -0.089 RESID 55 (G): CA 48.013 48.013 46.673 1.340 RESID 56 (Q): N 111.690 111.690 117.550 -5.860 RESID 56 (Q): HA 3.927 3.927 4.425 -0.498 RESID 56 (Q): C 175.683 175.683 175.274 0.409 RESID 56 (Q): CA 57.041 57.041 55.730 1.311 RESID 56 (Q): CB 28.691 28.691 29.358 -0.667 RESID 56 (Q): H 8.972 8.972 8.361 0.611 RESID 57 (R): N 120.629 120.629 118.584 2.045 RESID 57 (R): HA 4.506 4.506 4.526 -0.020 RESID 57 (R): C 175.232 175.232 175.110 0.122 RESID 57 (R): CA 55.676 55.676 54.834 0.842 RESID 57 (R): CB 29.239 29.239 32.093 -2.854 RESID 57 (R): H 8.505 8.505 7.799 0.706 RESID 58 (L): N 114.814 114.814 120.263 -5.449 RESID 58 (L): HA 3.767 3.767 4.401 -0.634 RESID 58 (L): H 8.371 8.371 8.710 -0.339 RESID 59 (A): N 115.826 115.826 123.122 -7.296 RESID 59 (A): HA 4.302 4.302 4.499 -0.197 RESID 59 (A): CA 52.526 52.526 51.621 0.905 RESID 59 (A): CB 18.074 18.074 19.102 -1.028 RESID 59 (A): H 7.955 7.955 8.759 -0.804 RESID 60 (R): N 115.166 115.166 120.075 -4.909 RESID 60 (R): HA 4.507 4.507 4.280 0.227 RESID 60 (R): C 178.429 178.429 175.933 2.496 RESID 60 (R): CA 55.323 55.323 56.037 -0.714 RESID 60 (R): CB 29.089 29.089 30.776 -1.687 RESID 60 (R): H 7.917 7.917 7.969 -0.052 RESID 61 (D): N 119.389 119.389 123.336 -3.947 RESID 61 (D): HA 4.214 4.214 4.285 -0.071 RESID 61 (D): C 176.880 176.880 178.569 -1.689 RESID 61 (D): CA 57.979 57.979 57.762 0.217 RESID 61 (D): CB 41.514 41.514 40.614 0.901 RESID 61 (D): H 8.309 8.309 8.791 -0.482 RESID 62 (Q): N 113.090 113.090 116.135 -3.045 RESID 62 (Q): HA 4.465 4.465 4.114 0.351 RESID 62 (Q): C 176.397 176.397 176.259 0.138 RESID 62 (Q): CA 56.350 56.350 57.804 -1.454 RESID 62 (Q): CB 28.096 28.096 28.709 -0.613 RESID 62 (Q): H 8.611 8.611 8.227 0.384 RESID 63 (E): N 119.851 119.851 117.920 1.931 RESID 63 (E): HA 4.557 4.557 4.209 0.348 RESID 63 (E): C 176.236 176.236 177.422 -1.186 RESID 63 (E): CA 55.369 55.369 56.372 -1.003 RESID 63 (E): CB 31.040 31.040 30.016 1.024 RESID 63 (E): H 7.885 7.885 7.523 0.362 RESID 64 (T): N 108.125 108.125 114.757 -6.632 RESID 64 (T): HA 4.988 4.988 4.587 0.401 RESID 64 (T): C 178.372 178.372 176.096 2.276 RESID 64 (T): CA 59.940 59.940 62.301 -2.361 RESID 64 (T): CB 71.802 71.802 69.269 2.533 RESID 64 (T): H 8.368 8.368 8.177 0.191 RESID 65 (L): N 122.800 122.800 122.553 0.247 RESID 65 (L): HA 3.943 3.943 4.219 -0.276 RESID 65 (L): C 180.730 180.730 179.428 1.302 RESID 65 (L): CA 58.964 58.964 58.045 0.919 RESID 65 (L): CB 39.337 39.337 41.584 -2.247 RESID 65 (L): H 8.679 8.679 8.772 -0.093 RESID 66 (H): N 121.587 121.587 119.787 1.800 RESID 66 (H): HA 4.392 4.392 4.494 -0.102 RESID 66 (H): C 179.970 179.970 178.114 1.856 RESID 66 (H): CA 60.281 60.281 58.741 1.540 RESID 66 (H): CB 30.891 30.891 28.981 1.910 RESID 66 (H): H 9.432 9.432 8.490 0.942 RESID 67 (S): N 117.711 117.711 114.977 2.734 RESID 67 (S): HA 4.226 4.226 4.022 0.204 RESID 67 (S): C 175.051 175.051 175.522 -0.471 RESID 67 (S): CA 61.625 61.625 61.593 0.032 RESID 67 (S): CB 62.901 62.901 62.731 0.170 RESID 67 (S): H 8.211 8.211 8.518 -0.307 RESID 68 (H): N 119.139 119.139 116.136 3.003 RESID 68 (H): HA 4.658 4.658 4.716 -0.058 RESID 68 (H): C 174.308 174.308 176.370 -2.062 RESID 68 (H): CA 56.928 56.928 57.113 -0.185 RESID 68 (H): CB 30.638 30.638 30.024 0.614 RESID 68 (H): H 7.607 7.607 7.877 -0.270 RESID 69 (G): N 106.147 106.147 106.866 -0.719 RESID 69 (G): C 173.849 173.849 173.310 0.539 RESID 69 (G): CA 45.692 45.692 45.174 0.518 RESID 69 (G): H 7.894 7.894 8.174 -0.280 RESID 70 (V): N 121.814 121.814 120.215 1.599 RESID 70 (V): HA 3.980 3.980 4.207 -0.227 RESID 70 (V): C 174.721 174.721 174.897 -0.176 RESID 70 (V): CA 63.533 63.533 61.274 2.259 RESID 70 (V): CB 30.386 30.386 31.713 -1.327 RESID 70 (V): H 7.384 7.384 7.302 0.082 RESID 71 (R): N 123.713 123.713 128.120 -4.407 RESID 71 (R): HA 4.575 4.575 4.385 0.190 RESID 71 (R): C 175.249 175.249 176.296 -1.047 RESID 71 (R): CA 56.102 56.102 56.555 -0.453 RESID 71 (R): CB 35.020 35.020 31.794 3.225 RESID 71 (R): H 9.319 9.319 9.901 -0.582 RESID 72 (Q): N 119.592 119.592 118.322 1.270 RESID 72 (Q): HA 4.832 4.832 4.532 0.300 RESID 72 (Q): C 173.470 173.470 173.915 -0.445 RESID 72 (Q): CA 54.329 54.329 54.052 0.277 RESID 72 (Q): CB 32.503 32.503 32.955 -0.452 RESID 72 (Q): H 8.935 8.935 8.431 0.504 RESID 73 (N): N 118.123 118.123 119.339 -1.216 RESID 73 (N): HA 4.862 4.862 4.558 0.304 RESID 73 (N): C 177.428 177.428 176.403 1.025 RESID 73 (N): CA 54.541 54.541 53.703 0.838 RESID 73 (N): CB 38.640 38.640 38.210 0.430 RESID 73 (N): H 8.744 8.744 8.661 0.083 RESID 74 (G): N 111.694 111.694 111.237 0.457 RESID 74 (G): C 174.666 174.666 173.554 1.112 RESID 74 (G): CA 45.472 45.472 44.412 1.060 RESID 74 (G): H 9.779 9.779 8.788 0.991 RESID 75 (D): N 122.267 122.267 122.683 -0.416 RESID 75 (D): HA 4.884 4.884 4.523 0.361 RESID 75 (D): C 173.996 173.996 174.780 -0.784 RESID 75 (D): CA 56.140 56.140 54.813 1.327 RESID 75 (D): CB 41.715 41.715 41.462 0.253 RESID 75 (D): H 7.923 7.923 7.837 0.086 RESID 76 (S): N 111.974 111.974 116.704 -4.730 RESID 76 (S): HA 5.922 5.922 5.354 0.568 RESID 76 (S): C 174.149 174.149 173.005 1.144 RESID 76 (S): CA 57.643 57.643 56.379 1.264 RESID 76 (S): CB 67.833 67.833 66.903 0.930 RESID 76 (S): H 8.229 8.229 8.130 0.099 RESID 77 (A): N 121.293 121.293 124.490 -3.197 RESID 77 (A): HA 4.801 4.801 4.767 0.034 RESID 77 (A): C 173.571 173.571 174.627 -1.056 RESID 77 (A): CA 51.411 51.411 50.758 0.653 RESID 77 (A): CB 24.258 24.258 22.474 1.784 RESID 77 (A): H 8.672 8.672 9.127 -0.455 RESID 78 (Y): N 119.415 119.415 120.047 -0.632 RESID 78 (Y): HA 4.735 4.735 5.154 -0.419 RESID 78 (Y): C 172.382 172.382 173.801 -1.419 RESID 78 (Y): CA 57.602 57.602 57.356 0.246 RESID 78 (Y): CB 41.018 41.018 41.461 -0.442 RESID 78 (Y): H 8.521 8.521 8.719 -0.198 RESID 79 (L): N 125.101 125.101 126.813 -1.712 RESID 79 (L): HA 4.030 4.030 5.110 -1.080 RESID 79 (L): C 173.140 173.140 174.206 -1.066 RESID 79 (L): CA 52.541 52.541 53.113 -0.572 RESID 79 (L): CB 42.280 42.280 45.699 -3.419 RESID 79 (L): H 8.218 8.218 9.317 -1.099 RESID 80 (Y): N 126.713 126.713 126.013 0.700 RESID 80 (Y): CA 56.561 56.561 56.961 -0.399 RESID 80 (Y): CB 37.303 37.303 41.768 -4.465 RESID 80 (Y): H 9.016 9.016 9.468 -0.452 RESID 81 (L): HA 4.982 4.982 4.874 0.108 RESID 81 (L): CA 52.500 52.500 53.372 -0.872 RESID 81 (L): CB 41.961 41.961 44.456 -2.495 RESID 82 (L): N 124.459 124.459 122.514 1.945 RESID 82 (L): HA 4.354 4.354 4.501 -0.147 RESID 82 (L): C 176.500 176.500 176.375 0.125 RESID 82 (L): CA 53.904 53.904 53.835 0.069 RESID 82 (L): CB 42.758 42.758 43.648 -0.890 RESID 82 (L): H 8.898 8.898 8.262 0.636 RESID 83 (S): N 113.203 113.203 114.227 -1.024 RESID 83 (S): HA 4.351 4.351 4.250 0.101 RESID 83 (S): C 174.662 174.662 174.574 0.088 RESID 83 (S): CA 58.099 58.099 59.228 -1.129 RESID 83 (S): CB 64.197 64.197 63.487 0.710 RESID 83 (S): H 8.277 8.277 8.395 -0.118 RESID 84 (A): N 126.171 126.171 123.391 2.780 RESID 84 (A): HA 4.290 4.290 4.201 0.089 RESID 84 (A): C 177.502 177.502 176.930 0.572 RESID 84 (A): CA 52.550 52.550 52.549 0.001 RESID 84 (A): CB 19.386 19.386 19.529 -0.143 RESID 84 (A): H 8.494 8.494 7.469 1.025 RESID 85 (R): N 119.720 119.720 121.966 -2.246 RESID 85 (R): HA 4.269 4.269 4.486 -0.217 RESID 85 (R): C 175.930 175.930 175.675 0.255 RESID 85 (R): CA 56.146 56.146 55.453 0.693 RESID 85 (R): CB 30.844 30.844 32.315 -1.471 RESID 85 (R): H 8.338 8.338 8.297 0.041 RESID 86 (N): N 119.902 119.902 120.912 -1.010 RESID 86 (N): HA 4.784 4.784 4.737 0.047 RESID 86 (N): C 175.451 175.451 175.281 0.170 RESID 86 (N): CA 53.418 53.418 53.941 -0.523 RESID 86 (N): CB 38.821 38.821 39.094 -0.273 RESID 86 (N): H 8.514 8.514 8.836 -0.322 RESID 87 (T): N 114.204 114.204 112.747 1.457 RESID 87 (T): HA 4.306 4.306 4.482 -0.176 RESID 87 (T): C 174.492 174.492 174.831 -0.339 RESID 87 (T): CA 62.025 62.025 62.130 -0.105 RESID 87 (T): CB 69.679 69.679 69.589 0.090 RESID 87 (T): H 8.131 8.131 7.812 0.319 RESID 88 (S): N 117.855 117.855 115.197 2.658 RESID 88 (S): HA 4.498 4.498 4.277 0.221 RESID 88 (S): C 174.238 174.238 174.851 -0.613 RESID 88 (S): CA 58.503 58.503 58.791 -0.288 RESID 88 (S): CB 63.837 63.837 62.965 0.872 RESID 88 (S): H 8.310 8.310 8.646 -0.336 RESID 89 (L): N 124.161 124.161 121.536 2.625 RESID 89 (L): HA 4.376 4.376 4.164 0.212 RESID 89 (L): C 176.159 176.159 177.761 -1.602 RESID 89 (L): CA 55.251 55.251 56.762 -1.511 RESID 89 (L): CB 42.462 42.462 41.158 1.304 RESID 89 (L): H 8.266 8.266 8.312 -0.046 N HA C CA CB H RESID 3 (T): ----- 0.175 0.145 -0.697 1.550 ----- RESID 4 (Q): -0.444 -0.197 -0.289 1.187 -0.187 0.567 RESID 5 (D): 1.008 -0.224 0.528 0.744 0.034 -0.483 RESID 6 (I): 2.901 0.021 -0.372 0.083 0.688 0.097 RESID 7 (R): -0.181 0.006 -1.132 -0.719 -0.681 -0.058 RESID 8 (L): 3.911 -0.326 -0.235 0.686 1.722 0.087 RESID 9 (W): 3.047 -0.064 0.086 3.377 0.788 -0.047 RESID 10 (V): 1.742 0.393 -2.043 -0.336 1.195 0.519 RESID 11 (S): 3.041 -0.517 ----- 3.887 -0.014 0.042 RESID 12 (V): -1.689 -0.510 0.029 -0.049 -1.943 -0.714 RESID 13 (E): 2.002 -0.044 ----- 0.392 -0.364 0.253 RESID 14 (D): 4.641 -0.671 -0.032 0.688 -2.276 1.808 RESID 15 (A): -7.614 -0.003 -0.652 -0.783 -0.605 -0.155 RESID 16 (Q): -0.071 0.038 -1.158 -0.131 -0.584 -0.554 RESID 17 (M): -0.717 -0.145 ----- 1.315 -0.564 0.476 RESID 18 (H): ----- -0.461 -1.029 1.530 ----- ----- RESID 19 (T): 7.426 0.370 0.838 -0.772 1.747 0.557 RESID 20 (V): -0.821 -0.206 -0.409 1.161 -0.502 -0.480 RESID 21 (T): -2.078 -0.126 0.847 -1.100 0.606 -0.068 RESID 22 (I): 1.846 -0.042 -0.737 1.168 1.386 0.028 RESID 23 (W): -3.813 0.188 0.807 -0.026 1.127 -0.401 RESID 24 (L): -1.001 -0.086 -0.309 -0.834 1.108 -0.232 RESID 25 (T): 0.689 -0.338 0.530 0.965 -1.111 0.366 RESID 26 (V): -4.146 -0.190 -0.731 -0.902 -0.227 -0.111 RESID 27 (R): -1.931 0.287 1.079 -0.950 4.110 -1.306 RESID 28 (P): ----- -0.120 -2.939 -0.591 0.209 ----- RESID 29 (D): -4.204 0.077 -1.402 -2.447 -1.176 -0.399 RESID 30 (M): 1.919 0.064 0.081 -0.231 1.800 -0.296 RESID 31 (T): -1.316 -0.086 0.753 -0.737 -0.523 0.141 RESID 32 (V): -2.421 -0.165 1.017 -0.011 -0.191 -0.063 RESID 33 (A): 0.519 0.068 0.321 0.194 0.166 0.496 RESID 34 (S): 0.797 0.093 0.556 0.630 0.639 -0.335 RESID 35 (L): 4.494 -0.043 -0.446 0.775 0.553 0.210 RESID 36 (K): -1.308 0.706 1.546 -0.391 2.676 0.082 RESID 37 (D): -1.050 0.178 -0.563 0.461 0.153 -0.069 RESID 38 (M): 3.865 0.096 -0.386 -0.042 1.178 0.180 RESID 39 (V): -3.015 0.243 0.579 -0.964 0.119 0.481 RESID 40 (F): 2.725 0.015 0.827 -0.946 -0.471 0.597 RESID 41 (L): 1.610 0.044 0.472 0.444 0.447 -0.394 RESID 42 (D): -2.825 0.239 0.112 0.005 1.046 -0.518 RESID 43 (Y): -0.378 -0.300 0.423 1.726 1.905 0.394 RESID 44 (G): -0.269 ----- -0.677 0.154 ----- 0.022 RESID 45 (F): -1.855 0.660 -2.199 -2.628 0.133 -1.387 RESID 46 (P): ----- -0.460 ----- ----- ----- ----- RESID 47 (P): ----- -0.099 0.953 1.426 1.087 ----- RESID 48 (V): -5.896 0.214 -1.061 -0.951 -0.350 0.088 RESID 49 (L): -1.486 0.384 -2.131 -2.024 -1.310 0.332 RESID 50 (Q): -1.454 -0.002 ----- -0.312 3.979 -0.925 RESID 52 (W): ----- -1.049 -1.718 -0.232 -1.801 ----- RESID 53 (V): 1.095 -0.822 -0.277 -3.908 -0.176 -0.847 RESID 54 (I): -3.413 0.095 ----- 1.256 2.843 -0.569 RESID 55 (G): ----- ----- -0.089 1.340 ----- ----- RESID 56 (Q): -5.860 -0.498 0.409 1.311 -0.667 0.611 RESID 57 (R): 2.045 -0.020 0.122 0.842 -2.854 0.706 RESID 58 (L): -5.449 -0.634 ----- ----- ----- -0.339 RESID 59 (A): -7.296 -0.197 ----- 0.905 -1.028 -0.804 RESID 60 (R): -4.909 0.227 2.496 -0.714 -1.687 -0.052 RESID 61 (D): -3.947 -0.071 -1.689 0.217 0.901 -0.482 RESID 62 (Q): -3.045 0.351 0.138 -1.454 -0.613 0.384 RESID 63 (E): 1.931 0.348 -1.186 -1.003 1.024 0.362 RESID 64 (T): -6.632 0.401 2.276 -2.361 2.533 0.191 RESID 65 (L): 0.247 -0.276 1.302 0.919 -2.247 -0.093 RESID 66 (H): 1.800 -0.102 1.856 1.540 1.910 0.942 RESID 67 (S): 2.734 0.204 -0.471 0.032 0.170 -0.307 RESID 68 (H): 3.003 -0.058 -2.062 -0.185 0.614 -0.270 RESID 69 (G): -0.719 ----- 0.539 0.518 ----- -0.280 RESID 70 (V): 1.599 -0.227 -0.176 2.259 -1.327 0.082 RESID 71 (R): -4.407 0.190 -1.047 -0.453 3.225 -0.582 RESID 72 (Q): 1.270 0.300 -0.445 0.277 -0.452 0.504 RESID 73 (N): -1.216 0.304 1.025 0.838 0.430 0.083 RESID 74 (G): 0.457 ----- 1.112 1.060 ----- 0.991 RESID 75 (D): -0.416 0.361 -0.784 1.327 0.253 0.086 RESID 76 (S): -4.730 0.568 1.144 1.264 0.930 0.099 RESID 77 (A): -3.197 0.034 -1.056 0.653 1.784 -0.455 RESID 78 (Y): -0.632 -0.419 -1.419 0.246 -0.442 -0.198 RESID 79 (L): -1.712 -1.080 -1.066 -0.572 -3.419 -1.099 RESID 80 (Y): 0.700 ----- ----- -0.399 -4.465 -0.452 RESID 81 (L): ----- 0.108 ----- -0.872 -2.495 ----- RESID 82 (L): 1.945 -0.147 0.125 0.069 -0.890 0.636 RESID 83 (S): -1.024 0.101 0.088 -1.129 0.710 -0.118 RESID 84 (A): 2.780 0.089 0.572 0.001 -0.143 1.025 RESID 85 (R): -2.246 -0.217 0.255 0.693 -1.471 0.041 RESID 86 (N): -1.010 0.047 0.170 -0.523 -0.273 -0.322 RESID 87 (T): 1.457 -0.176 -0.339 -0.105 0.090 0.319 RESID 88 (S): 2.658 0.221 -0.613 -0.288 0.872 -0.336 RESID 89 (L): 2.625 0.212 -1.602 -1.511 1.304 -0.046 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 78 Average Difference: 0.478 +/- 3.018 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 90 Average Difference: -0.004 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 76 Average Difference: 0.142 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 85 Average Difference: -0.056 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 80 Average Difference: -0.162 +/- 1.526 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 78 Average Difference: 0.023 +/- 0.535 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.333 0.121 RESID 2 (P): CA 62.487 62.487 64.178 -1.691 RESID 2 (P): CB 32.601 32.601 31.724 0.877 RESID 3 (T): HA 4.371 4.371 4.359 0.012 RESID 3 (T): C 173.814 173.814 174.181 -0.367 RESID 3 (T): CA 62.259 62.259 61.620 0.639 RESID 3 (T): CB 69.831 69.831 69.274 0.557 RESID 4 (Q): N 122.555 122.555 124.943 -2.388 RESID 4 (Q): HA 4.387 4.387 4.414 -0.027 RESID 4 (Q): C 174.673 174.673 175.711 -1.038 RESID 4 (Q): CA 55.794 55.794 56.136 -0.342 RESID 4 (Q): CB 30.059 30.059 30.197 -0.138 RESID 4 (Q): H 8.496 8.496 8.560 -0.064 RESID 5 (D): N 120.261 120.261 120.305 -0.044 RESID 5 (D): HA 4.838 4.838 4.692 0.146 RESID 5 (D): C 176.245 176.245 176.204 0.041 RESID 5 (D): CA 54.537 54.537 54.372 0.165 RESID 5 (D): CB 41.754 41.754 41.955 -0.201 RESID 5 (D): H 7.927 7.927 8.321 -0.394 RESID 6 (I): N 118.229 118.229 114.852 3.377 RESID 6 (I): HA 4.675 4.675 4.683 -0.008 RESID 6 (I): C 174.352 174.352 174.501 -0.149 RESID 6 (I): CA 59.262 59.262 58.955 0.307 RESID 6 (I): CB 42.503 42.503 41.898 0.605 RESID 6 (I): H 9.113 9.113 9.013 0.100 RESID 7 (R): N 123.019 123.019 122.741 0.278 RESID 7 (R): HA 5.082 5.082 5.075 0.007 RESID 7 (R): C 173.889 173.889 175.187 -1.298 RESID 7 (R): CA 54.860 54.860 55.441 -0.581 RESID 7 (R): CB 30.423 30.423 30.968 -0.544 RESID 7 (R): H 8.704 8.704 8.708 -0.004 RESID 8 (L): N 130.483 130.483 126.313 4.170 RESID 8 (L): HA 4.742 4.742 4.961 -0.219 RESID 8 (L): C 174.510 174.510 174.999 -0.489 RESID 8 (L): CA 53.539 53.539 52.950 0.589 RESID 8 (L): CB 47.099 47.099 45.139 1.960 RESID 8 (L): H 9.566 9.566 9.444 0.122 RESID 9 (W): N 130.399 130.399 127.193 3.206 RESID 9 (W): HA 5.181 5.181 5.150 0.031 RESID 9 (W): C 175.670 175.670 175.596 0.074 RESID 9 (W): CA 57.128 57.128 53.669 3.459 RESID 9 (W): CB 30.960 30.960 30.142 0.818 RESID 9 (W): H 8.821 8.821 8.941 -0.120 RESID 10 (V): N 125.037 125.037 122.480 2.557 RESID 10 (V): HA 4.604 4.604 4.583 0.021 RESID 10 (V): C 173.167 173.167 175.763 -2.596 RESID 10 (V): CA 60.422 60.422 60.473 -0.051 RESID 10 (V): CB 34.287 34.287 32.856 1.431 RESID 10 (V): H 9.731 9.731 8.973 0.758 RESID 11 (S): N 126.607 126.607 124.292 2.315 RESID 11 (S): HA 3.758 3.758 4.507 -0.749 RESID 11 (S): CA 62.299 62.299 58.154 4.145 RESID 11 (S): CB 62.682 62.682 62.473 0.209 RESID 11 (S): H 9.211 9.211 9.207 0.004 RESID 12 (V): N 125.021 125.021 127.506 -2.485 RESID 12 (V): HA 4.517 4.517 4.404 0.113 RESID 12 (V): C 174.817 174.817 174.872 -0.055 RESID 12 (V): CA 60.614 60.614 60.193 0.421 RESID 12 (V): CB 32.316 32.316 31.618 0.698 RESID 12 (V): H 8.465 8.465 9.206 -0.741 RESID 13 (E): N 129.436 129.436 127.964 1.472 RESID 13 (E): HA 4.972 4.972 5.466 -0.494 RESID 13 (E): CA 54.600 54.600 54.429 0.171 RESID 13 (E): CB 32.428 32.428 33.465 -1.037 RESID 13 (E): H 8.650 8.650 9.355 -0.705 RESID 14 (D): N 129.228 129.228 124.931 4.297 RESID 14 (D): HA 4.648 4.648 4.910 -0.262 RESID 14 (D): C 177.187 177.187 176.606 0.581 RESID 14 (D): CA 52.532 52.532 52.172 0.360 RESID 14 (D): CB 41.526 41.526 43.824 -2.297 RESID 14 (D): H 10.531 10.531 8.945 1.586 RESID 15 (A): N 118.952 118.952 122.153 -3.201 RESID 15 (A): HA 4.228 4.228 4.037 0.191 RESID 15 (A): C 178.364 178.364 178.450 -0.086 RESID 15 (A): CA 54.174 54.174 54.421 -0.247 RESID 15 (A): CB 18.177 18.177 18.624 -0.447 RESID 15 (A): H 8.382 8.382 8.171 0.211 RESID 16 (Q): N 116.834 116.834 117.488 -0.654 RESID 16 (Q): HA 4.334 4.334 4.264 0.070 RESID 16 (Q): C 174.890 174.890 176.250 -1.360 RESID 16 (Q): CA 55.586 55.586 55.472 0.114 RESID 16 (Q): CB 28.352 28.352 28.770 -0.418 RESID 16 (Q): H 8.142 8.142 8.567 -0.425 RESID 17 (M): N 112.753 112.753 113.365 -0.612 RESID 17 (M): HA 3.909 3.909 4.019 -0.110 RESID 17 (M): CA 57.314 57.314 56.677 0.637 RESID 17 (M): CB 29.175 29.175 29.544 -0.369 RESID 17 (M): H 8.247 8.247 7.660 0.587 RESID 18 (H): HA 4.390 4.390 4.612 -0.222 RESID 18 (H): C 173.239 173.239 174.459 -1.220 RESID 18 (H): CA 56.570 56.570 57.338 -0.768 RESID 19 (T): N 129.632 129.632 121.374 8.258 RESID 19 (T): HA 5.545 5.545 5.296 0.249 RESID 19 (T): C 174.341 174.341 174.074 0.267 RESID 19 (T): CA 60.832 60.832 61.399 -0.567 RESID 19 (T): CB 71.028 71.028 69.700 1.328 RESID 19 (T): H 9.109 9.109 8.469 0.640 RESID 20 (V): N 121.665 121.665 122.024 -0.359 RESID 20 (V): HA 4.501 4.501 4.725 -0.224 RESID 20 (V): C 173.602 173.602 173.984 -0.382 RESID 20 (V): CA 60.248 60.248 59.536 0.712 RESID 20 (V): CB 35.361 35.361 35.631 -0.270 RESID 20 (V): H 8.558 8.558 9.079 -0.521 RESID 21 (T): N 116.545 116.545 118.602 -2.057 RESID 21 (T): HA 5.091 5.091 5.270 -0.179 RESID 21 (T): C 174.320 174.320 173.773 0.547 RESID 21 (T): CA 60.221 60.221 61.094 -0.873 RESID 21 (T): CB 70.340 70.340 69.686 0.654 RESID 21 (T): H 8.095 8.095 8.239 -0.144 RESID 22 (I): N 120.515 120.515 119.048 1.467 RESID 22 (I): HA 4.565 4.565 4.751 -0.186 RESID 22 (I): C 172.820 172.820 173.684 -0.864 RESID 22 (I): CA 59.696 59.696 59.257 0.439 RESID 22 (I): CB 42.401 42.401 41.466 0.935 RESID 22 (I): H 8.785 8.785 8.482 0.303 RESID 23 (W): N 119.389 119.389 123.641 -4.252 RESID 23 (W): HA 5.556 5.556 5.398 0.158 RESID 23 (W): C 176.322 176.322 175.598 0.724 RESID 23 (W): CA 55.849 55.849 56.406 -0.557 RESID 23 (W): CB 31.442 31.442 31.141 0.301 RESID 23 (W): H 8.222 8.222 8.789 -0.567 RESID 24 (L): N 122.032 122.032 123.497 -1.465 RESID 24 (L): HA 4.970 4.970 4.991 -0.021 RESID 24 (L): C 176.063 176.063 176.414 -0.351 RESID 24 (L): CA 52.922 52.922 53.561 -0.639 RESID 24 (L): CB 46.630 46.630 44.605 2.025 RESID 24 (L): H 9.252 9.252 9.382 -0.130 RESID 25 (T): N 120.424 120.424 121.106 -0.682 RESID 25 (T): HA 5.075 5.075 5.527 -0.452 RESID 25 (T): C 174.406 174.406 174.167 0.239 RESID 25 (T): CA 62.746 62.746 61.771 0.975 RESID 25 (T): CB 68.515 68.515 69.127 -0.612 RESID 25 (T): H 8.872 8.872 8.589 0.283 RESID 26 (V): N 118.229 118.229 122.200 -3.971 RESID 26 (V): HA 4.737 4.737 4.805 -0.068 RESID 26 (V): C 173.368 173.368 173.711 -0.343 RESID 26 (V): CA 58.056 58.056 58.997 -0.941 RESID 26 (V): CB 35.815 35.815 35.261 0.554 RESID 26 (V): H 9.122 9.122 9.055 0.067 RESID 27 (R): N 116.527 116.527 118.339 -1.812 RESID 27 (R): HA 5.149 5.149 4.922 0.227 RESID 27 (R): C 176.077 176.077 174.968 1.109 RESID 27 (R): CA 52.857 52.857 53.269 -0.412 RESID 27 (R): CB 32.823 32.823 28.991 3.832 RESID 27 (R): H 7.222 7.222 8.357 -1.135 RESID 28 (P): HA 4.151 4.151 4.322 -0.171 RESID 28 (P): C 175.257 175.257 177.794 -2.537 RESID 28 (P): CA 65.025 65.025 65.682 -0.657 RESID 28 (P): CB 32.056 32.056 31.588 0.468 RESID 29 (D): N 111.072 111.072 115.494 -4.422 RESID 29 (D): HA 4.553 4.553 4.414 0.139 RESID 29 (D): C 175.709 175.709 176.589 -0.880 RESID 29 (D): CA 53.505 53.505 56.351 -2.846 RESID 29 (D): CB 39.647 39.647 40.787 -1.140 RESID 29 (D): H 8.088 8.088 8.460 -0.372 RESID 30 (M): N 120.062 120.062 118.363 1.699 RESID 30 (M): HA 4.382 4.382 4.390 -0.008 RESID 30 (M): C 175.622 175.622 175.291 0.331 RESID 30 (M): CA 56.377 56.377 56.518 -0.141 RESID 30 (M): CB 34.624 34.624 33.579 1.045 RESID 30 (M): H 7.624 7.624 7.700 -0.076 RESID 31 (T): N 111.012 111.012 115.884 -4.872 RESID 31 (T): HA 4.786 4.786 4.822 -0.036 RESID 31 (T): C 176.588 176.588 175.789 0.799 RESID 31 (T): CA 59.943 59.943 61.681 -1.738 RESID 31 (T): CB 70.983 70.983 70.936 0.047 RESID 31 (T): H 8.215 8.215 8.117 0.098 RESID 32 (V): N 123.255 123.255 127.442 -4.187 RESID 32 (V): HA 3.225 3.225 3.230 -0.005 RESID 32 (V): C 177.968 177.968 176.624 1.344 RESID 32 (V): CA 65.999 65.999 67.393 -1.394 RESID 32 (V): CB 30.713 30.713 31.332 -0.620 RESID 32 (V): H 8.297 8.297 9.049 -0.752 RESID 33 (A): N 122.978 122.978 122.409 0.569 RESID 33 (A): HA 3.882 3.882 3.806 0.076 RESID 33 (A): C 180.224 180.224 179.580 0.644 RESID 33 (A): CA 56.008 56.008 55.668 0.340 RESID 33 (A): CB 18.111 18.111 17.875 0.236 RESID 33 (A): H 9.131 9.131 8.673 0.458 RESID 34 (S): N 115.295 115.295 115.210 0.085 RESID 34 (S): HA 4.293 4.293 4.126 0.167 RESID 34 (S): C 177.116 177.116 176.676 0.440 RESID 34 (S): CA 62.234 62.234 61.325 0.909 RESID 34 (S): CB 63.411 63.411 62.916 0.495 RESID 34 (S): H 7.871 7.871 7.911 -0.040 RESID 35 (L): N 128.157 128.157 123.790 4.367 RESID 35 (L): HA 3.993 3.993 4.044 -0.051 RESID 35 (L): C 177.717 177.717 177.527 0.190 RESID 35 (L): CA 58.471 58.471 57.970 0.501 RESID 35 (L): CB 42.070 42.070 41.568 0.502 RESID 35 (L): H 8.162 8.162 8.377 -0.215 RESID 36 (K): N 117.875 117.875 118.497 -0.622 RESID 36 (K): HA 5.033 5.033 4.347 0.686 RESID 36 (K): C 181.061 181.061 179.032 2.029 RESID 36 (K): CA 58.738 58.738 59.526 -0.788 RESID 36 (K): CB 34.115 34.115 31.609 2.506 RESID 36 (K): H 8.632 8.632 8.650 -0.018 RESID 37 (D): N 119.795 119.795 121.402 -1.607 RESID 37 (D): HA 4.648 4.648 4.497 0.151 RESID 37 (D): C 178.132 178.132 178.599 -0.467 RESID 37 (D): CA 57.836 57.836 57.641 0.195 RESID 37 (D): CB 40.913 40.913 41.029 -0.116 RESID 37 (D): H 7.717 7.717 8.127 -0.410 RESID 38 (M): N 121.795 121.795 118.136 3.659 RESID 38 (M): HA 4.155 4.155 4.247 -0.092 RESID 38 (M): C 178.173 178.173 178.375 -0.202 RESID 38 (M): CA 59.353 59.353 59.305 0.048 RESID 38 (M): CB 33.482 33.482 32.626 0.856 RESID 38 (M): H 8.140 8.140 8.377 -0.237 RESID 39 (V): N 117.909 117.909 121.732 -3.823 RESID 39 (V): HA 4.004 4.004 3.772 0.232 RESID 39 (V): C 178.553 178.553 178.001 0.552 RESID 39 (V): CA 66.942 66.942 66.986 -0.044 RESID 39 (V): CB 31.586 31.586 31.352 0.234 RESID 39 (V): H 8.572 8.572 8.567 0.005 RESID 40 (F): N 123.823 123.823 121.777 2.046 RESID 40 (F): HA 4.557 4.557 4.425 0.132 RESID 40 (F): C 178.491 178.491 177.238 1.253 RESID 40 (F): CA 60.294 60.294 61.508 -1.214 RESID 40 (F): CB 38.633 38.633 38.885 -0.252 RESID 40 (F): H 8.707 8.707 8.412 0.295 RESID 41 (L): N 121.596 121.596 119.286 2.310 RESID 41 (L): HA 3.604 3.604 3.479 0.125 RESID 41 (L): C 178.955 178.955 178.455 0.500 RESID 41 (L): CA 58.016 58.016 57.384 0.632 RESID 41 (L): CB 41.634 41.634 41.276 0.358 RESID 41 (L): H 8.159 8.159 8.169 -0.010 RESID 42 (D): N 116.260 116.260 118.969 -2.709 RESID 42 (D): HA 4.382 4.382 4.237 0.145 RESID 42 (D): C 177.471 177.471 177.329 0.142 RESID 42 (D): CA 56.430 56.430 56.338 0.092 RESID 42 (D): CB 41.607 41.607 41.266 0.341 RESID 42 (D): H 8.026 8.026 8.385 -0.359 RESID 43 (Y): N 114.787 114.787 115.758 -0.971 RESID 43 (Y): HA 4.225 4.225 4.569 -0.344 RESID 43 (Y): C 176.379 176.379 175.576 0.803 RESID 43 (Y): CA 58.827 58.827 57.384 1.443 RESID 43 (Y): CB 39.759 39.759 38.475 1.284 RESID 43 (Y): H 8.282 8.282 8.246 0.036 RESID 44 (G): N 107.866 107.866 107.510 0.356 RESID 44 (G): C 174.338 174.338 174.026 0.312 RESID 44 (G): CA 45.762 45.762 45.777 -0.015 RESID 44 (G): H 7.826 7.826 7.946 -0.120 RESID 45 (F): N 119.343 119.343 120.065 -0.722 RESID 45 (F): HA 5.388 5.388 5.122 0.266 RESID 45 (F): C 172.635 172.635 174.481 -1.846 RESID 45 (F): CA 51.988 51.988 53.829 -1.841 RESID 45 (F): CB 37.800 37.800 38.422 -0.622 RESID 45 (F): H 6.212 6.212 7.642 -1.430 RESID 46 (P): HA 4.212 4.212 4.023 0.189 RESID 47 (P): HA 4.176 4.176 4.305 -0.129 RESID 47 (P): C 178.700 178.700 177.438 1.262 RESID 47 (P): CA 66.726 66.726 65.263 1.463 RESID 47 (P): CB 32.743 32.743 31.979 0.764 RESID 48 (V): N 111.371 111.371 116.069 -4.698 RESID 48 (V): HA 4.082 4.082 3.875 0.207 RESID 48 (V): C 175.948 175.948 177.173 -1.225 RESID 48 (V): CA 63.796 63.796 65.138 -1.342 RESID 48 (V): CB 31.501 31.501 31.935 -0.434 RESID 48 (V): H 7.862 7.862 7.625 0.237 RESID 49 (L): N 117.787 117.787 119.435 -1.648 RESID 49 (L): HA 4.517 4.517 4.192 0.325 RESID 49 (L): C 175.490 175.490 177.344 -1.854 RESID 49 (L): CA 53.901 53.901 56.547 -2.646 RESID 49 (L): CB 40.992 40.992 42.397 -1.405 RESID 49 (L): H 7.648 7.648 7.373 0.275 RESID 50 (Q): N 117.064 117.064 118.271 -1.207 RESID 50 (Q): HA 4.170 4.170 4.115 0.055 RESID 50 (Q): CA 56.010 56.010 56.861 -0.851 RESID 50 (Q): CB 31.370 31.370 28.168 3.202 RESID 50 (Q): H 7.376 7.376 7.977 -0.601 RESID 52 (W): HA 4.353 4.353 5.106 -0.753 RESID 52 (W): C 174.868 174.868 176.827 -1.959 RESID 52 (W): CA 56.727 56.727 57.880 -1.153 RESID 52 (W): CB 28.934 28.934 29.498 -0.564 RESID 53 (V): N 126.326 126.326 125.975 0.351 RESID 53 (V): HA 3.677 3.677 4.245 -0.568 RESID 53 (V): C 173.943 173.943 174.795 -0.852 RESID 53 (V): CA 57.070 57.070 62.465 -5.394 RESID 53 (V): CB 34.037 34.037 31.990 2.047 RESID 53 (V): H 8.525 8.525 9.408 -0.883 RESID 54 (I): N 122.310 122.310 125.091 -2.781 RESID 54 (I): HA 4.654 4.654 4.227 0.427 RESID 54 (I): CA 60.762 60.762 60.260 0.502 RESID 54 (I): CB 41.000 41.000 41.456 -0.457 RESID 54 (I): H 8.006 8.006 8.317 -0.311 RESID 55 (G): C 175.471 175.471 175.135 0.336 RESID 55 (G): CA 48.013 48.013 46.832 1.181 RESID 56 (Q): N 111.690 111.690 118.166 -6.476 RESID 56 (Q): HA 3.927 3.927 4.314 -0.387 RESID 56 (Q): C 175.683 175.683 175.737 -0.054 RESID 56 (Q): CA 57.041 57.041 55.322 1.719 RESID 56 (Q): CB 28.691 28.691 28.073 0.618 RESID 56 (Q): H 8.972 8.972 8.264 0.708 RESID 57 (R): N 120.629 120.629 120.118 0.511 RESID 57 (R): HA 4.506 4.506 3.991 0.515 RESID 57 (R): C 175.232 175.232 176.224 -0.992 RESID 57 (R): CA 55.676 55.676 56.737 -1.061 RESID 57 (R): CB 29.239 29.239 28.144 1.095 RESID 57 (R): H 8.505 8.505 8.008 0.497 RESID 58 (L): N 114.814 114.814 124.017 -9.203 RESID 58 (L): HA 3.767 3.767 4.344 -0.577 RESID 58 (L): H 8.371 8.371 7.947 0.424 RESID 59 (A): N 115.826 115.826 123.424 -7.598 RESID 59 (A): HA 4.302 4.302 4.199 0.103 RESID 59 (A): CA 52.526 52.526 52.999 -0.473 RESID 59 (A): CB 18.074 18.074 18.850 -0.776 RESID 59 (A): H 7.955 7.955 8.266 -0.311 RESID 60 (R): N 115.166 115.166 119.300 -4.134 RESID 60 (R): HA 4.507 4.507 4.422 0.085 RESID 60 (R): C 178.429 178.429 176.212 2.217 RESID 60 (R): CA 55.323 55.323 55.050 0.274 RESID 60 (R): CB 29.089 29.089 30.524 -1.435 RESID 60 (R): H 7.917 7.917 7.648 0.269 RESID 61 (D): N 119.389 119.389 127.963 -8.574 RESID 61 (D): HA 4.214 4.214 4.391 -0.177 RESID 61 (D): C 176.880 176.880 177.038 -0.158 RESID 61 (D): CA 57.979 57.979 55.845 2.134 RESID 61 (D): CB 41.514 41.514 40.431 1.083 RESID 61 (D): H 8.309 8.309 8.915 -0.606 RESID 62 (Q): N 113.090 113.090 117.205 -4.115 RESID 62 (Q): HA 4.465 4.465 4.113 0.352 RESID 62 (Q): C 176.397 176.397 176.869 -0.472 RESID 62 (Q): CA 56.350 56.350 56.917 -0.567 RESID 62 (Q): CB 28.096 28.096 27.953 0.143 RESID 62 (Q): H 8.611 8.611 8.494 0.117 RESID 63 (E): N 119.851 119.851 120.122 -0.271 RESID 63 (E): HA 4.557 4.557 4.182 0.375 RESID 63 (E): C 176.236 176.236 176.395 -0.159 RESID 63 (E): CA 55.369 55.369 57.035 -1.666 RESID 63 (E): CB 31.040 31.040 30.301 0.739 RESID 63 (E): H 7.885 7.885 7.617 0.268 RESID 64 (T): N 108.125 108.125 116.334 -8.209 RESID 64 (T): HA 4.988 4.988 4.556 0.432 RESID 64 (T): C 178.372 178.372 176.707 1.665 RESID 64 (T): CA 59.940 59.940 63.681 -3.741 RESID 64 (T): CB 71.802 71.802 69.391 2.411 RESID 64 (T): H 8.368 8.368 8.469 -0.101 RESID 65 (L): N 122.800 122.800 124.771 -1.971 RESID 65 (L): HA 3.943 3.943 3.938 0.005 RESID 65 (L): C 180.730 180.730 179.186 1.544 RESID 65 (L): CA 58.964 58.964 58.332 0.632 RESID 65 (L): CB 39.337 39.337 41.389 -2.052 RESID 65 (L): H 8.679 8.679 9.333 -0.654 RESID 66 (H): N 121.587 121.587 118.362 3.225 RESID 66 (H): HA 4.392 4.392 4.407 -0.015 RESID 66 (H): C 179.970 179.970 178.038 1.932 RESID 66 (H): CA 60.281 60.281 58.504 1.777 RESID 66 (H): CB 30.891 30.891 29.804 1.087 RESID 66 (H): H 9.432 9.432 8.379 1.053 RESID 67 (S): N 117.711 117.711 116.909 0.802 RESID 67 (S): HA 4.226 4.226 4.058 0.168 RESID 67 (S): C 175.051 175.051 175.590 -0.539 RESID 67 (S): CA 61.625 61.625 61.296 0.329 RESID 67 (S): CB 62.901 62.901 62.806 0.095 RESID 67 (S): H 8.211 8.211 8.092 0.119 RESID 68 (H): N 119.139 119.139 119.983 -0.844 RESID 68 (H): HA 4.658 4.658 4.414 0.244 RESID 68 (H): C 174.308 174.308 175.764 -1.456 RESID 68 (H): CA 56.928 56.928 56.168 0.760 RESID 68 (H): CB 30.638 30.638 29.876 0.762 RESID 68 (H): H 7.607 7.607 7.867 -0.260 RESID 69 (G): N 106.147 106.147 107.493 -1.346 RESID 69 (G): C 173.849 173.849 174.282 -0.433 RESID 69 (G): CA 45.692 45.692 44.913 0.779 RESID 69 (G): H 7.894 7.894 8.100 -0.206 RESID 70 (V): N 121.814 121.814 121.172 0.642 RESID 70 (V): HA 3.980 3.980 3.887 0.093 RESID 70 (V): C 174.721 174.721 176.058 -1.337 RESID 70 (V): CA 63.533 63.533 63.980 -0.447 RESID 70 (V): CB 30.386 30.386 29.985 0.401 RESID 70 (V): H 7.384 7.384 7.429 -0.045 RESID 71 (R): N 123.713 123.713 129.505 -5.792 RESID 71 (R): HA 4.575 4.575 4.425 0.150 RESID 71 (R): C 175.249 175.249 175.835 -0.586 RESID 71 (R): CA 56.102 56.102 56.913 -0.811 RESID 71 (R): CB 35.020 35.020 32.129 2.891 RESID 71 (R): H 9.319 9.319 9.386 -0.067 RESID 72 (Q): N 119.592 119.592 115.985 3.607 RESID 72 (Q): HA 4.832 4.832 4.573 0.259 RESID 72 (Q): C 173.470 173.470 173.650 -0.180 RESID 72 (Q): CA 54.329 54.329 53.276 1.053 RESID 72 (Q): CB 32.503 32.503 32.032 0.471 RESID 72 (Q): H 8.935 8.935 8.426 0.509 RESID 73 (N): N 118.123 118.123 118.668 -0.545 RESID 73 (N): HA 4.862 4.862 4.578 0.284 RESID 73 (N): C 177.428 177.428 176.374 1.054 RESID 73 (N): CA 54.541 54.541 53.698 0.843 RESID 73 (N): CB 38.640 38.640 38.791 -0.151 RESID 73 (N): H 8.744 8.744 8.307 0.437 RESID 74 (G): N 111.694 111.694 107.446 4.248 RESID 74 (G): C 174.666 174.666 173.686 0.980 RESID 74 (G): CA 45.472 45.472 44.693 0.779 RESID 74 (G): H 9.779 9.779 8.276 1.503 RESID 75 (D): N 122.267 122.267 122.639 -0.372 RESID 75 (D): HA 4.884 4.884 4.468 0.416 RESID 75 (D): C 173.996 173.996 174.762 -0.766 RESID 75 (D): CA 56.140 56.140 54.966 1.174 RESID 75 (D): CB 41.715 41.715 41.533 0.182 RESID 75 (D): H 7.923 7.923 7.233 0.690 RESID 76 (S): N 111.974 111.974 116.896 -4.922 RESID 76 (S): HA 5.922 5.922 5.566 0.356 RESID 76 (S): C 174.149 174.149 173.129 1.020 RESID 76 (S): CA 57.643 57.643 57.180 0.463 RESID 76 (S): CB 67.833 67.833 67.034 0.798 RESID 76 (S): H 8.229 8.229 8.326 -0.097 RESID 77 (A): N 121.293 121.293 123.728 -2.435 RESID 77 (A): HA 4.801 4.801 4.836 -0.035 RESID 77 (A): C 173.571 173.571 174.619 -1.048 RESID 77 (A): CA 51.411 51.411 50.919 0.492 RESID 77 (A): CB 24.258 24.258 23.028 1.230 RESID 77 (A): H 8.672 8.672 9.314 -0.642 RESID 78 (Y): N 119.415 119.415 120.325 -0.910 RESID 78 (Y): HA 4.735 4.735 5.093 -0.358 RESID 78 (Y): C 172.382 172.382 173.668 -1.286 RESID 78 (Y): CA 57.602 57.602 56.915 0.687 RESID 78 (Y): CB 41.018 41.018 41.541 -0.523 RESID 78 (Y): H 8.521 8.521 8.458 0.063 RESID 79 (L): N 125.101 125.101 127.400 -2.299 RESID 79 (L): HA 4.030 4.030 4.744 -0.714 RESID 79 (L): C 173.140 173.140 174.559 -1.419 RESID 79 (L): CA 52.541 52.541 53.170 -0.629 RESID 79 (L): CB 42.280 42.280 44.564 -2.284 RESID 79 (L): H 8.218 8.218 9.052 -0.834 RESID 80 (Y): N 126.713 126.713 126.215 0.498 RESID 80 (Y): CA 56.561 56.561 55.819 0.742 RESID 80 (Y): CB 37.303 37.303 41.312 -4.009 RESID 80 (Y): H 9.016 9.016 9.416 -0.400 RESID 81 (L): HA 4.982 4.982 4.956 0.026 RESID 81 (L): CA 52.500 52.500 52.617 -0.117 RESID 81 (L): CB 41.961 41.961 44.015 -2.054 RESID 82 (L): N 124.459 124.459 122.920 1.539 RESID 82 (L): HA 4.354 4.354 4.174 0.180 RESID 82 (L): C 176.500 176.500 178.148 -1.648 RESID 82 (L): CA 53.904 53.904 54.688 -0.784 RESID 82 (L): CB 42.758 42.758 42.642 0.116 RESID 82 (L): H 8.898 8.898 7.849 1.049 RESID 83 (S): N 113.203 113.203 119.459 -6.256 RESID 83 (S): HA 4.351 4.351 4.251 0.100 RESID 83 (S): C 174.662 174.662 173.715 0.947 RESID 83 (S): CA 58.099 58.099 58.735 -0.636 RESID 83 (S): CB 64.197 64.197 61.337 2.860 RESID 83 (S): H 8.277 8.277 8.732 -0.455 RESID 84 (A): N 126.171 126.171 126.096 0.075 RESID 84 (A): HA 4.290 4.290 4.497 -0.207 RESID 84 (A): C 177.502 177.502 176.354 1.148 RESID 84 (A): CA 52.550 52.550 50.916 1.633 RESID 84 (A): CB 19.386 19.386 20.278 -0.892 RESID 84 (A): H 8.494 8.494 8.343 0.151 RESID 85 (R): N 119.720 119.720 119.598 0.122 RESID 85 (R): HA 4.269 4.269 4.138 0.131 RESID 85 (R): C 175.930 175.930 175.173 0.757 RESID 85 (R): CA 56.146 56.146 55.778 0.368 RESID 85 (R): CB 30.844 30.844 28.318 2.526 RESID 85 (R): H 8.338 8.338 8.517 -0.179 RESID 86 (N): N 119.902 119.902 121.487 -1.585 RESID 86 (N): HA 4.784 4.784 4.526 0.258 RESID 86 (N): C 175.451 175.451 175.907 -0.456 RESID 86 (N): CA 53.418 53.418 53.280 0.138 RESID 86 (N): CB 38.821 38.821 39.501 -0.680 RESID 86 (N): H 8.514 8.514 8.101 0.413 RESID 87 (T): N 114.204 114.204 111.074 3.130 RESID 87 (T): HA 4.306 4.306 4.230 0.076 RESID 87 (T): C 174.492 174.492 173.584 0.908 RESID 87 (T): CA 62.025 62.025 64.092 -2.067 RESID 87 (T): CB 69.679 69.679 66.590 3.089 RESID 87 (T): H 8.131 8.131 8.503 -0.372 RESID 88 (S): N 117.855 117.855 115.454 2.401 RESID 88 (S): HA 4.498 4.498 4.747 -0.249 RESID 88 (S): C 174.238 174.238 174.493 -0.255 RESID 88 (S): CA 58.503 58.503 57.201 1.302 RESID 88 (S): CB 63.837 63.837 66.105 -2.268 RESID 88 (S): H 8.310 8.310 8.064 0.246 RESID 89 (L): N 124.161 124.161 123.949 0.212 RESID 89 (L): HA 4.376 4.376 4.220 0.156 RESID 89 (L): C 176.159 176.159 176.937 -0.778 RESID 89 (L): CA 55.251 55.251 56.672 -1.421 RESID 89 (L): CB 42.462 42.462 42.353 0.109 RESID 89 (L): H 8.266 8.266 8.587 -0.321 N HA C CA CB H RESID 3 (T): ----- 0.012 -0.367 0.639 0.557 ----- RESID 4 (Q): -2.388 -0.027 -1.038 -0.342 -0.138 -0.064 RESID 5 (D): -0.044 0.146 0.041 0.165 -0.201 -0.394 RESID 6 (I): 3.377 -0.008 -0.149 0.307 0.605 0.100 RESID 7 (R): 0.278 0.007 -1.298 -0.581 -0.544 -0.004 RESID 8 (L): 4.170 -0.219 -0.489 0.589 1.960 0.122 RESID 9 (W): 3.206 0.031 0.074 3.459 0.818 -0.120 RESID 10 (V): 2.557 0.021 -2.596 -0.051 1.431 0.758 RESID 11 (S): 2.315 -0.749 ----- 4.145 0.209 0.004 RESID 12 (V): -2.485 0.113 -0.055 0.421 0.698 -0.741 RESID 13 (E): 1.472 -0.494 ----- 0.171 -1.037 -0.705 RESID 14 (D): 4.297 -0.262 0.581 0.360 -2.297 1.586 RESID 15 (A): -3.201 0.191 -0.086 -0.247 -0.447 0.211 RESID 16 (Q): -0.654 0.070 -1.360 0.114 -0.418 -0.425 RESID 17 (M): -0.612 -0.110 ----- 0.637 -0.369 0.587 RESID 18 (H): ----- -0.222 -1.220 -0.768 ----- ----- RESID 19 (T): 8.258 0.249 0.267 -0.567 1.328 0.640 RESID 20 (V): -0.359 -0.224 -0.382 0.712 -0.270 -0.521 RESID 21 (T): -2.057 -0.179 0.547 -0.873 0.654 -0.144 RESID 22 (I): 1.467 -0.186 -0.864 0.439 0.935 0.303 RESID 23 (W): -4.252 0.158 0.724 -0.557 0.301 -0.567 RESID 24 (L): -1.465 -0.021 -0.351 -0.639 2.025 -0.130 RESID 25 (T): -0.682 -0.452 0.239 0.975 -0.612 0.283 RESID 26 (V): -3.971 -0.068 -0.343 -0.941 0.554 0.067 RESID 27 (R): -1.812 0.227 1.109 -0.412 3.832 -1.135 RESID 28 (P): ----- -0.171 -2.537 -0.657 0.468 ----- RESID 29 (D): -4.422 0.139 -0.880 -2.846 -1.140 -0.372 RESID 30 (M): 1.699 -0.008 0.331 -0.141 1.045 -0.076 RESID 31 (T): -4.872 -0.036 0.799 -1.738 0.047 0.098 RESID 32 (V): -4.187 -0.005 1.344 -1.394 -0.620 -0.752 RESID 33 (A): 0.569 0.076 0.644 0.340 0.236 0.458 RESID 34 (S): 0.085 0.167 0.440 0.909 0.495 -0.040 RESID 35 (L): 4.367 -0.051 0.190 0.501 0.502 -0.215 RESID 36 (K): -0.622 0.686 2.029 -0.788 2.506 -0.018 RESID 37 (D): -1.607 0.151 -0.467 0.195 -0.116 -0.410 RESID 38 (M): 3.659 -0.092 -0.202 0.048 0.856 -0.237 RESID 39 (V): -3.823 0.232 0.552 -0.044 0.234 0.005 RESID 40 (F): 2.046 0.132 1.253 -1.214 -0.252 0.295 RESID 41 (L): 2.310 0.125 0.500 0.632 0.358 -0.010 RESID 42 (D): -2.709 0.145 0.142 0.092 0.341 -0.359 RESID 43 (Y): -0.971 -0.344 0.803 1.443 1.284 0.036 RESID 44 (G): 0.356 ----- 0.312 -0.015 ----- -0.120 RESID 45 (F): -0.722 0.266 -1.846 -1.841 -0.622 -1.430 RESID 46 (P): ----- 0.189 ----- ----- ----- ----- RESID 47 (P): ----- -0.129 1.262 1.463 0.764 ----- RESID 48 (V): -4.698 0.207 -1.225 -1.342 -0.434 0.237 RESID 49 (L): -1.648 0.325 -1.854 -2.646 -1.405 0.275 RESID 50 (Q): -1.207 0.055 ----- -0.851 3.202 -0.601 RESID 52 (W): ----- -0.753 -1.959 -1.153 -0.564 ----- RESID 53 (V): 0.351 -0.568 -0.852 -5.394 2.047 -0.883 RESID 54 (I): -2.781 0.427 ----- 0.502 -0.457 -0.311 RESID 55 (G): ----- ----- 0.336 1.181 ----- ----- RESID 56 (Q): -6.476 -0.387 -0.054 1.719 0.618 0.708 RESID 57 (R): 0.511 0.515 -0.992 -1.061 1.095 0.497 RESID 58 (L): -9.203 -0.577 ----- ----- ----- 0.424 RESID 59 (A): -7.598 0.103 ----- -0.473 -0.776 -0.311 RESID 60 (R): -4.134 0.085 2.217 0.274 -1.435 0.269 RESID 61 (D): -8.574 -0.177 -0.158 2.134 1.083 -0.606 RESID 62 (Q): -4.115 0.352 -0.472 -0.567 0.143 0.117 RESID 63 (E): -0.271 0.375 -0.159 -1.666 0.739 0.268 RESID 64 (T): -8.209 0.432 1.665 -3.741 2.411 -0.101 RESID 65 (L): -1.971 0.005 1.544 0.632 -2.052 -0.654 RESID 66 (H): 3.225 -0.015 1.932 1.777 1.087 1.053 RESID 67 (S): 0.802 0.168 -0.539 0.329 0.095 0.119 RESID 68 (H): -0.844 0.244 -1.456 0.760 0.762 -0.260 RESID 69 (G): -1.346 ----- -0.433 0.779 ----- -0.206 RESID 70 (V): 0.642 0.093 -1.337 -0.447 0.401 -0.045 RESID 71 (R): -5.792 0.150 -0.586 -0.811 2.891 -0.067 RESID 72 (Q): 3.607 0.259 -0.180 1.053 0.471 0.509 RESID 73 (N): -0.545 0.284 1.054 0.843 -0.151 0.437 RESID 74 (G): 4.248 ----- 0.980 0.779 ----- 1.503 RESID 75 (D): -0.372 0.416 -0.766 1.174 0.182 0.690 RESID 76 (S): -4.922 0.356 1.020 0.463 0.798 -0.097 RESID 77 (A): -2.435 -0.035 -1.048 0.492 1.230 -0.642 RESID 78 (Y): -0.910 -0.358 -1.286 0.687 -0.523 0.063 RESID 79 (L): -2.299 -0.714 -1.419 -0.629 -2.284 -0.834 RESID 80 (Y): 0.498 ----- ----- 0.742 -4.009 -0.400 RESID 81 (L): ----- 0.026 ----- -0.117 -2.054 ----- RESID 82 (L): 1.539 0.180 -1.648 -0.784 0.116 1.049 RESID 83 (S): -6.256 0.100 0.947 -0.636 2.860 -0.455 RESID 84 (A): 0.075 -0.207 1.148 1.633 -0.892 0.151 RESID 85 (R): 0.122 0.131 0.757 0.368 2.526 -0.179 RESID 86 (N): -1.585 0.258 -0.456 0.138 -0.680 0.413 RESID 87 (T): 3.130 0.076 0.908 -2.067 3.089 -0.372 RESID 88 (S): 2.401 -0.249 -0.255 1.302 -2.268 0.246 RESID 89 (L): 0.212 0.156 -0.778 -1.421 0.109 -0.321 DATA CS_STAT_INFO N RMS: 3.424 ppm Count: 78 Average Difference: 0.875 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 90 Average Difference: -0.059 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 76 Average Difference: 0.102 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 85 Average Difference: 0.066 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 80 Average Difference: -0.310 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 78 Average Difference: 0.022 +/- 0.531 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.269 0.185 RESID 2 (P): CA 62.487 62.487 64.707 -2.220 RESID 2 (P): CB 32.601 32.601 31.896 0.705 RESID 3 (T): HA 4.371 4.371 4.429 -0.058 RESID 3 (T): C 173.814 173.814 173.562 0.252 RESID 3 (T): CA 62.259 62.259 60.222 2.037 RESID 3 (T): CB 69.831 69.831 71.097 -1.266 RESID 4 (Q): N 122.555 122.555 120.076 2.479 RESID 4 (Q): HA 4.387 4.387 4.385 0.002 RESID 4 (Q): C 174.673 174.673 176.411 -1.738 RESID 4 (Q): CA 55.794 55.794 55.773 0.021 RESID 4 (Q): CB 30.059 30.059 29.362 0.697 RESID 4 (Q): H 8.496 8.496 8.501 -0.005 RESID 5 (D): N 120.261 120.261 120.559 -0.298 RESID 5 (D): HA 4.838 4.838 4.700 0.138 RESID 5 (D): C 176.245 176.245 176.315 -0.070 RESID 5 (D): CA 54.537 54.537 54.315 0.222 RESID 5 (D): CB 41.754 41.754 42.088 -0.334 RESID 5 (D): H 7.927 7.927 8.496 -0.569 RESID 6 (I): N 118.229 118.229 114.071 4.158 RESID 6 (I): HA 4.675 4.675 4.740 -0.065 RESID 6 (I): C 174.352 174.352 174.549 -0.197 RESID 6 (I): CA 59.262 59.262 59.292 -0.030 RESID 6 (I): CB 42.503 42.503 41.737 0.766 RESID 6 (I): H 9.113 9.113 8.977 0.136 RESID 7 (R): N 123.019 123.019 122.588 0.431 RESID 7 (R): HA 5.082 5.082 5.048 0.034 RESID 7 (R): C 173.889 173.889 175.028 -1.139 RESID 7 (R): CA 54.860 54.860 55.486 -0.626 RESID 7 (R): CB 30.423 30.423 31.375 -0.952 RESID 7 (R): H 8.704 8.704 8.714 -0.010 RESID 8 (L): N 130.483 130.483 125.423 5.060 RESID 8 (L): HA 4.742 4.742 5.132 -0.390 RESID 8 (L): C 174.510 174.510 174.685 -0.175 RESID 8 (L): CA 53.539 53.539 52.671 0.868 RESID 8 (L): CB 47.099 47.099 45.914 1.185 RESID 8 (L): H 9.566 9.566 9.512 0.054 RESID 9 (W): N 130.399 130.399 126.050 4.349 RESID 9 (W): HA 5.181 5.181 5.173 0.008 RESID 9 (W): C 175.670 175.670 175.390 0.280 RESID 9 (W): CA 57.128 57.128 53.937 3.191 RESID 9 (W): CB 30.960 30.960 30.188 0.772 RESID 9 (W): H 8.821 8.821 9.045 -0.224 RESID 10 (V): N 125.037 125.037 123.467 1.570 RESID 10 (V): HA 4.604 4.604 4.518 0.086 RESID 10 (V): C 173.167 173.167 175.077 -1.910 RESID 10 (V): CA 60.422 60.422 60.705 -0.283 RESID 10 (V): CB 34.287 34.287 33.679 0.608 RESID 10 (V): H 9.731 9.731 9.230 0.501 RESID 11 (S): N 126.607 126.607 123.258 3.349 RESID 11 (S): HA 3.758 3.758 4.838 -1.080 RESID 11 (S): CA 62.299 62.299 58.535 3.764 RESID 11 (S): CB 62.682 62.682 63.817 -1.135 RESID 11 (S): H 9.211 9.211 9.028 0.183 RESID 12 (V): N 125.021 125.021 126.427 -1.406 RESID 12 (V): HA 4.517 4.517 4.444 0.073 RESID 12 (V): C 174.817 174.817 174.629 0.188 RESID 12 (V): CA 60.614 60.614 61.011 -0.397 RESID 12 (V): CB 32.316 32.316 34.296 -1.980 RESID 12 (V): H 8.465 8.465 9.250 -0.785 RESID 13 (E): N 129.436 129.436 127.943 1.493 RESID 13 (E): HA 4.972 4.972 5.024 -0.052 RESID 13 (E): CA 54.600 54.600 54.204 0.396 RESID 13 (E): CB 32.428 32.428 32.142 0.286 RESID 13 (E): H 8.650 8.650 9.233 -0.583 RESID 14 (D): N 129.228 129.228 125.312 3.916 RESID 14 (D): HA 4.648 4.648 4.577 0.071 RESID 14 (D): C 177.187 177.187 176.895 0.292 RESID 14 (D): CA 52.532 52.532 52.250 0.282 RESID 14 (D): CB 41.526 41.526 42.967 -1.440 RESID 14 (D): H 10.531 10.531 9.190 1.341 RESID 15 (A): N 118.952 118.952 130.999 -12.047 RESID 15 (A): HA 4.228 4.228 4.097 0.131 RESID 15 (A): C 178.364 178.364 178.731 -0.367 RESID 15 (A): CA 54.174 54.174 54.268 -0.094 RESID 15 (A): CB 18.177 18.177 18.875 -0.698 RESID 15 (A): H 8.382 8.382 8.562 -0.180 RESID 16 (Q): N 116.834 116.834 115.871 0.963 RESID 16 (Q): HA 4.334 4.334 4.088 0.246 RESID 16 (Q): C 174.890 174.890 175.424 -0.534 RESID 16 (Q): CA 55.586 55.586 55.584 0.002 RESID 16 (Q): CB 28.352 28.352 28.930 -0.578 RESID 16 (Q): H 8.142 8.142 8.454 -0.312 RESID 17 (M): N 112.753 112.753 113.677 -0.924 RESID 17 (M): HA 3.909 3.909 3.953 -0.044 RESID 17 (M): CA 57.314 57.314 55.611 1.703 RESID 17 (M): CB 29.175 29.175 28.840 0.335 RESID 17 (M): H 8.247 8.247 7.877 0.370 RESID 18 (H): HA 4.390 4.390 4.816 -0.426 RESID 18 (H): C 173.239 173.239 174.208 -0.969 RESID 18 (H): CA 56.570 56.570 54.564 2.006 RESID 19 (T): N 129.632 129.632 120.311 9.321 RESID 19 (T): HA 5.545 5.545 5.507 0.038 RESID 19 (T): C 174.341 174.341 173.683 0.658 RESID 19 (T): CA 60.832 60.832 61.026 -0.194 RESID 19 (T): CB 71.028 71.028 70.089 0.939 RESID 19 (T): H 9.109 9.109 8.575 0.534 RESID 20 (V): N 121.665 121.665 122.466 -0.801 RESID 20 (V): HA 4.501 4.501 4.685 -0.184 RESID 20 (V): C 173.602 173.602 174.112 -0.510 RESID 20 (V): CA 60.248 60.248 59.611 0.637 RESID 20 (V): CB 35.361 35.361 34.639 0.722 RESID 20 (V): H 8.558 8.558 9.046 -0.488 RESID 21 (T): N 116.545 116.545 118.980 -2.435 RESID 21 (T): HA 5.091 5.091 5.017 0.074 RESID 21 (T): C 174.320 174.320 173.670 0.650 RESID 21 (T): CA 60.221 60.221 61.612 -1.391 RESID 21 (T): CB 70.340 70.340 69.394 0.946 RESID 21 (T): H 8.095 8.095 8.246 -0.151 RESID 22 (I): N 120.515 120.515 120.124 0.391 RESID 22 (I): HA 4.565 4.565 4.632 -0.067 RESID 22 (I): C 172.820 172.820 173.383 -0.563 RESID 22 (I): CA 59.696 59.696 59.479 0.217 RESID 22 (I): CB 42.401 42.401 41.662 0.739 RESID 22 (I): H 8.785 8.785 8.737 0.048 RESID 23 (W): N 119.389 119.389 123.314 -3.925 RESID 23 (W): HA 5.556 5.556 5.476 0.080 RESID 23 (W): C 176.322 176.322 175.831 0.491 RESID 23 (W): CA 55.849 55.849 55.828 0.021 RESID 23 (W): CB 31.442 31.442 30.674 0.768 RESID 23 (W): H 8.222 8.222 8.723 -0.501 RESID 24 (L): N 122.032 122.032 123.849 -1.817 RESID 24 (L): HA 4.970 4.970 5.032 -0.062 RESID 24 (L): C 176.063 176.063 176.334 -0.271 RESID 24 (L): CA 52.922 52.922 53.641 -0.719 RESID 24 (L): CB 46.630 46.630 45.361 1.269 RESID 24 (L): H 9.252 9.252 9.530 -0.278 RESID 25 (T): N 120.424 120.424 121.912 -1.488 RESID 25 (T): HA 5.075 5.075 5.394 -0.319 RESID 25 (T): C 174.406 174.406 173.732 0.674 RESID 25 (T): CA 62.746 62.746 62.028 0.718 RESID 25 (T): CB 68.515 68.515 69.554 -1.039 RESID 25 (T): H 8.872 8.872 8.607 0.265 RESID 26 (V): N 118.229 118.229 122.337 -4.108 RESID 26 (V): HA 4.737 4.737 4.728 0.009 RESID 26 (V): C 173.368 173.368 173.589 -0.221 RESID 26 (V): CA 58.056 58.056 59.163 -1.107 RESID 26 (V): CB 35.815 35.815 35.408 0.407 RESID 26 (V): H 9.122 9.122 9.351 -0.229 RESID 27 (R): N 116.527 116.527 117.090 -0.563 RESID 27 (R): HA 5.149 5.149 4.942 0.207 RESID 27 (R): C 176.077 176.077 174.799 1.278 RESID 27 (R): CA 52.857 52.857 53.180 -0.323 RESID 27 (R): CB 32.823 32.823 29.740 3.083 RESID 27 (R): H 7.222 7.222 7.599 -0.377 RESID 28 (P): HA 4.151 4.151 4.405 -0.255 RESID 28 (P): C 175.257 175.257 177.217 -1.960 RESID 28 (P): CA 65.025 65.025 65.527 -0.502 RESID 28 (P): CB 32.056 32.056 31.713 0.343 RESID 29 (D): N 111.072 111.072 115.630 -4.558 RESID 29 (D): HA 4.553 4.553 4.471 0.082 RESID 29 (D): C 175.709 175.709 176.173 -0.464 RESID 29 (D): CA 53.505 53.505 55.770 -2.265 RESID 29 (D): CB 39.647 39.647 40.247 -0.600 RESID 29 (D): H 8.088 8.088 8.557 -0.469 RESID 30 (M): N 120.062 120.062 119.446 0.616 RESID 30 (M): HA 4.382 4.382 4.327 0.055 RESID 30 (M): C 175.622 175.622 175.533 0.089 RESID 30 (M): CA 56.377 56.377 57.164 -0.787 RESID 30 (M): CB 34.624 34.624 33.972 0.652 RESID 30 (M): H 7.624 7.624 8.047 -0.423 RESID 31 (T): N 111.012 111.012 115.796 -4.784 RESID 31 (T): HA 4.786 4.786 4.910 -0.124 RESID 31 (T): C 176.588 176.588 175.996 0.592 RESID 31 (T): CA 59.943 59.943 61.653 -1.710 RESID 31 (T): CB 70.983 70.983 70.477 0.506 RESID 31 (T): H 8.215 8.215 8.267 -0.052 RESID 32 (V): N 123.255 123.255 126.680 -3.425 RESID 32 (V): HA 3.225 3.225 3.191 0.034 RESID 32 (V): C 177.968 177.968 176.674 1.294 RESID 32 (V): CA 65.999 65.999 67.136 -1.137 RESID 32 (V): CB 30.713 30.713 31.403 -0.690 RESID 32 (V): H 8.297 8.297 9.191 -0.894 RESID 33 (A): N 122.978 122.978 122.520 0.458 RESID 33 (A): HA 3.882 3.882 3.809 0.073 RESID 33 (A): C 180.224 180.224 179.872 0.352 RESID 33 (A): CA 56.008 56.008 55.663 0.345 RESID 33 (A): CB 18.111 18.111 17.883 0.228 RESID 33 (A): H 9.131 9.131 8.807 0.324 RESID 34 (S): N 115.295 115.295 115.789 -0.494 RESID 34 (S): HA 4.293 4.293 4.145 0.148 RESID 34 (S): C 177.116 177.116 176.542 0.574 RESID 34 (S): CA 62.234 62.234 62.000 0.234 RESID 34 (S): CB 63.411 63.411 62.327 1.085 RESID 34 (S): H 7.871 7.871 8.086 -0.215 RESID 35 (L): N 128.157 128.157 123.137 5.020 RESID 35 (L): HA 3.993 3.993 3.966 0.027 RESID 35 (L): C 177.717 177.717 178.605 -0.888 RESID 35 (L): CA 58.471 58.471 58.213 0.258 RESID 35 (L): CB 42.070 42.070 41.309 0.761 RESID 35 (L): H 8.162 8.162 7.904 0.258 RESID 36 (K): N 117.875 117.875 120.369 -2.494 RESID 36 (K): HA 5.033 5.033 4.289 0.744 RESID 36 (K): C 181.061 181.061 178.837 2.224 RESID 36 (K): CA 58.738 58.738 59.640 -0.902 RESID 36 (K): CB 34.115 34.115 31.881 2.234 RESID 36 (K): H 8.632 8.632 8.571 0.061 RESID 37 (D): N 119.795 119.795 120.157 -0.362 RESID 37 (D): HA 4.648 4.648 4.540 0.108 RESID 37 (D): C 178.132 178.132 178.970 -0.838 RESID 37 (D): CA 57.836 57.836 57.475 0.361 RESID 37 (D): CB 40.913 40.913 40.476 0.437 RESID 37 (D): H 7.717 7.717 8.155 -0.438 RESID 38 (M): N 121.795 121.795 119.085 2.710 RESID 38 (M): HA 4.155 4.155 4.064 0.091 RESID 38 (M): C 178.173 178.173 178.593 -0.420 RESID 38 (M): CA 59.353 59.353 59.742 -0.390 RESID 38 (M): CB 33.482 33.482 32.341 1.141 RESID 38 (M): H 8.140 8.140 8.174 -0.034 RESID 39 (V): N 117.909 117.909 120.520 -2.611 RESID 39 (V): HA 4.004 4.004 3.818 0.186 RESID 39 (V): C 178.553 178.553 177.737 0.816 RESID 39 (V): CA 66.942 66.942 67.797 -0.855 RESID 39 (V): CB 31.586 31.586 31.296 0.290 RESID 39 (V): H 8.572 8.572 8.753 -0.181 RESID 40 (F): N 123.823 123.823 120.692 3.131 RESID 40 (F): HA 4.557 4.557 4.340 0.217 RESID 40 (F): C 178.491 178.491 177.655 0.836 RESID 40 (F): CA 60.294 60.294 61.990 -1.696 RESID 40 (F): CB 38.633 38.633 39.090 -0.457 RESID 40 (F): H 8.707 8.707 8.441 0.266 RESID 41 (L): N 121.596 121.596 119.805 1.791 RESID 41 (L): HA 3.604 3.604 3.697 -0.093 RESID 41 (L): C 178.955 178.955 178.199 0.756 RESID 41 (L): CA 58.016 58.016 57.582 0.434 RESID 41 (L): CB 41.634 41.634 41.377 0.257 RESID 41 (L): H 8.159 8.159 8.438 -0.279 RESID 42 (D): N 116.260 116.260 118.772 -2.512 RESID 42 (D): HA 4.382 4.382 4.145 0.237 RESID 42 (D): C 177.471 177.471 177.344 0.127 RESID 42 (D): CA 56.430 56.430 56.432 -0.002 RESID 42 (D): CB 41.607 41.607 40.592 1.015 RESID 42 (D): H 8.026 8.026 8.219 -0.193 RESID 43 (Y): N 114.787 114.787 114.600 0.187 RESID 43 (Y): HA 4.225 4.225 4.594 -0.369 RESID 43 (Y): C 176.379 176.379 175.899 0.480 RESID 43 (Y): CA 58.827 58.827 57.257 1.570 RESID 43 (Y): CB 39.759 39.759 38.108 1.651 RESID 43 (Y): H 8.282 8.282 7.915 0.367 RESID 44 (G): N 107.866 107.866 108.456 -0.590 RESID 44 (G): C 174.338 174.338 174.682 -0.344 RESID 44 (G): CA 45.762 45.762 45.389 0.373 RESID 44 (G): H 7.826 7.826 7.817 0.009 RESID 45 (F): N 119.343 119.343 121.168 -1.825 RESID 45 (F): HA 5.388 5.388 4.723 0.665 RESID 45 (F): C 172.635 172.635 174.922 -2.287 RESID 45 (F): CA 51.988 51.988 54.632 -2.644 RESID 45 (F): CB 37.800 37.800 37.765 0.035 RESID 45 (F): H 6.212 6.212 7.617 -1.405 RESID 46 (P): HA 4.212 4.212 4.750 -0.538 RESID 47 (P): HA 4.176 4.176 4.270 -0.094 RESID 47 (P): C 178.700 178.700 177.854 0.846 RESID 47 (P): CA 66.726 66.726 65.602 1.124 RESID 47 (P): CB 32.743 32.743 31.804 0.939 RESID 48 (V): N 111.371 111.371 117.682 -6.311 RESID 48 (V): HA 4.082 4.082 3.884 0.198 RESID 48 (V): C 175.948 175.948 177.020 -1.072 RESID 48 (V): CA 63.796 63.796 64.565 -0.769 RESID 48 (V): CB 31.501 31.501 31.616 -0.115 RESID 48 (V): H 7.862 7.862 7.692 0.170 RESID 49 (L): N 117.787 117.787 117.848 -0.061 RESID 49 (L): HA 4.517 4.517 4.149 0.368 RESID 49 (L): C 175.490 175.490 177.763 -2.273 RESID 49 (L): CA 53.901 53.901 56.204 -2.303 RESID 49 (L): CB 40.992 40.992 42.059 -1.067 RESID 49 (L): H 7.648 7.648 7.506 0.142 RESID 50 (Q): N 117.064 117.064 119.036 -1.972 RESID 50 (Q): HA 4.170 4.170 4.386 -0.216 RESID 50 (Q): CA 56.010 56.010 55.844 0.166 RESID 50 (Q): CB 31.370 31.370 27.230 4.141 RESID 50 (Q): H 7.376 7.376 8.638 -1.262 RESID 52 (W): HA 4.353 4.353 5.066 -0.713 RESID 52 (W): C 174.868 174.868 176.578 -1.710 RESID 52 (W): CA 56.727 56.727 56.436 0.291 RESID 52 (W): CB 28.934 28.934 30.402 -1.468 RESID 53 (V): N 126.326 126.326 126.172 0.154 RESID 53 (V): HA 3.677 3.677 4.536 -0.859 RESID 53 (V): C 173.943 173.943 174.692 -0.749 RESID 53 (V): CA 57.070 57.070 62.473 -5.403 RESID 53 (V): CB 34.037 34.037 32.257 1.780 RESID 53 (V): H 8.525 8.525 9.590 -1.065 RESID 54 (I): N 122.310 122.310 125.925 -3.615 RESID 54 (I): HA 4.654 4.654 4.418 0.236 RESID 54 (I): CA 60.762 60.762 60.267 0.495 RESID 54 (I): CB 41.000 41.000 41.532 -0.532 RESID 54 (I): H 8.006 8.006 8.256 -0.250 RESID 55 (G): C 175.471 175.471 175.369 0.102 RESID 55 (G): CA 48.013 48.013 46.468 1.545 RESID 56 (Q): N 111.690 111.690 118.472 -6.782 RESID 56 (Q): HA 3.927 3.927 4.205 -0.278 RESID 56 (Q): C 175.683 175.683 176.259 -0.576 RESID 56 (Q): CA 57.041 57.041 57.075 -0.034 RESID 56 (Q): CB 28.691 28.691 28.769 -0.078 RESID 56 (Q): H 8.972 8.972 8.361 0.611 RESID 57 (R): N 120.629 120.629 118.519 2.110 RESID 57 (R): HA 4.506 4.506 4.202 0.304 RESID 57 (R): C 175.232 175.232 175.636 -0.404 RESID 57 (R): CA 55.676 55.676 56.452 -0.776 RESID 57 (R): CB 29.239 29.239 31.156 -1.917 RESID 57 (R): H 8.505 8.505 7.973 0.532 RESID 58 (L): N 114.814 114.814 122.658 -7.844 RESID 58 (L): HA 3.767 3.767 4.648 -0.881 RESID 58 (L): H 8.371 8.371 8.354 0.017 RESID 59 (A): N 115.826 115.826 123.834 -8.008 RESID 59 (A): HA 4.302 4.302 4.270 0.032 RESID 59 (A): CA 52.526 52.526 52.852 -0.326 RESID 59 (A): CB 18.074 18.074 17.081 0.993 RESID 59 (A): H 7.955 7.955 8.577 -0.622 RESID 60 (R): N 115.166 115.166 121.645 -6.479 RESID 60 (R): HA 4.507 4.507 4.573 -0.066 RESID 60 (R): C 178.429 178.429 176.317 2.112 RESID 60 (R): CA 55.323 55.323 55.304 0.019 RESID 60 (R): CB 29.089 29.089 31.956 -2.867 RESID 60 (R): H 7.917 7.917 8.326 -0.409 RESID 61 (D): N 119.389 119.389 128.167 -8.778 RESID 61 (D): HA 4.214 4.214 4.317 -0.103 RESID 61 (D): C 176.880 176.880 177.123 -0.243 RESID 61 (D): CA 57.979 57.979 56.606 1.373 RESID 61 (D): CB 41.514 41.514 40.378 1.136 RESID 61 (D): H 8.309 8.309 9.008 -0.699 RESID 62 (Q): N 113.090 113.090 117.912 -4.822 RESID 62 (Q): HA 4.465 4.465 4.078 0.387 RESID 62 (Q): C 176.397 176.397 176.582 -0.185 RESID 62 (Q): CA 56.350 56.350 57.357 -1.007 RESID 62 (Q): CB 28.096 28.096 28.583 -0.487 RESID 62 (Q): H 8.611 8.611 8.508 0.103 RESID 63 (E): N 119.851 119.851 120.328 -0.477 RESID 63 (E): HA 4.557 4.557 4.082 0.474 RESID 63 (E): C 176.236 176.236 176.267 -0.031 RESID 63 (E): CA 55.369 55.369 57.434 -2.065 RESID 63 (E): CB 31.040 31.040 29.689 1.351 RESID 63 (E): H 7.885 7.885 7.608 0.277 RESID 64 (T): N 108.125 108.125 117.609 -9.484 RESID 64 (T): HA 4.988 4.988 4.602 0.386 RESID 64 (T): C 178.372 178.372 176.416 1.956 RESID 64 (T): CA 59.940 59.940 63.120 -3.180 RESID 64 (T): CB 71.802 71.802 69.823 1.978 RESID 64 (T): H 8.368 8.368 8.166 0.202 RESID 65 (L): N 122.800 122.800 124.034 -1.234 RESID 65 (L): HA 3.943 3.943 4.036 -0.093 RESID 65 (L): C 180.730 180.730 179.507 1.223 RESID 65 (L): CA 58.964 58.964 58.311 0.653 RESID 65 (L): CB 39.337 39.337 41.463 -2.126 RESID 65 (L): H 8.679 8.679 9.424 -0.745 RESID 66 (H): N 121.587 121.587 119.692 1.895 RESID 66 (H): HA 4.392 4.392 4.493 -0.101 RESID 66 (H): C 179.970 179.970 177.570 2.400 RESID 66 (H): CA 60.281 60.281 59.568 0.713 RESID 66 (H): CB 30.891 30.891 29.656 1.235 RESID 66 (H): H 9.432 9.432 8.516 0.916 RESID 67 (S): N 117.711 117.711 113.419 4.292 RESID 67 (S): HA 4.226 4.226 4.266 -0.040 RESID 67 (S): C 175.051 175.051 175.767 -0.716 RESID 67 (S): CA 61.625 61.625 61.377 0.248 RESID 67 (S): CB 62.901 62.901 62.936 -0.035 RESID 67 (S): H 8.211 8.211 8.327 -0.116 RESID 68 (H): N 119.139 119.139 119.190 -0.051 RESID 68 (H): HA 4.658 4.658 4.362 0.296 RESID 68 (H): C 174.308 174.308 176.234 -1.926 RESID 68 (H): CA 56.928 56.928 57.769 -0.841 RESID 68 (H): CB 30.638 30.638 31.142 -0.504 RESID 68 (H): H 7.607 7.607 8.041 -0.434 RESID 69 (G): N 106.147 106.147 106.349 -0.202 RESID 69 (G): C 173.849 173.849 172.804 1.045 RESID 69 (G): CA 45.692 45.692 44.333 1.359 RESID 69 (G): H 7.894 7.894 8.001 -0.107 RESID 70 (V): N 121.814 121.814 120.809 1.005 RESID 70 (V): HA 3.980 3.980 3.809 0.171 RESID 70 (V): C 174.721 174.721 174.630 0.091 RESID 70 (V): CA 63.533 63.533 64.447 -0.914 RESID 70 (V): CB 30.386 30.386 31.120 -0.734 RESID 70 (V): H 7.384 7.384 7.926 -0.542 RESID 71 (R): N 123.713 123.713 126.123 -2.410 RESID 71 (R): HA 4.575 4.575 4.623 -0.048 RESID 71 (R): C 175.249 175.249 176.317 -1.068 RESID 71 (R): CA 56.102 56.102 56.456 -0.354 RESID 71 (R): CB 35.020 35.020 33.333 1.688 RESID 71 (R): H 9.319 9.319 9.930 -0.611 RESID 72 (Q): N 119.592 119.592 116.566 3.026 RESID 72 (Q): HA 4.832 4.832 4.534 0.298 RESID 72 (Q): C 173.470 173.470 173.877 -0.407 RESID 72 (Q): CA 54.329 54.329 53.735 0.594 RESID 72 (Q): CB 32.503 32.503 33.787 -1.284 RESID 72 (Q): H 8.935 8.935 8.331 0.604 RESID 73 (N): N 118.123 118.123 118.158 -0.035 RESID 73 (N): HA 4.862 4.862 4.518 0.344 RESID 73 (N): C 177.428 177.428 176.379 1.049 RESID 73 (N): CA 54.541 54.541 54.155 0.386 RESID 73 (N): CB 38.640 38.640 38.228 0.412 RESID 73 (N): H 8.744 8.744 8.708 0.036 RESID 74 (G): N 111.694 111.694 109.973 1.721 RESID 74 (G): C 174.666 174.666 173.657 1.009 RESID 74 (G): CA 45.472 45.472 44.295 1.177 RESID 74 (G): H 9.779 9.779 8.892 0.887 RESID 75 (D): N 122.267 122.267 122.212 0.055 RESID 75 (D): HA 4.884 4.884 4.469 0.415 RESID 75 (D): C 173.996 173.996 174.752 -0.756 RESID 75 (D): CA 56.140 56.140 54.801 1.339 RESID 75 (D): CB 41.715 41.715 41.829 -0.114 RESID 75 (D): H 7.923 7.923 7.380 0.543 RESID 76 (S): N 111.974 111.974 116.778 -4.804 RESID 76 (S): HA 5.922 5.922 5.742 0.180 RESID 76 (S): C 174.149 174.149 172.937 1.212 RESID 76 (S): CA 57.643 57.643 57.160 0.483 RESID 76 (S): CB 67.833 67.833 67.015 0.818 RESID 76 (S): H 8.229 8.229 8.361 -0.132 RESID 77 (A): N 121.293 121.293 123.274 -1.981 RESID 77 (A): HA 4.801 4.801 4.790 0.011 RESID 77 (A): C 173.571 173.571 174.378 -0.807 RESID 77 (A): CA 51.411 51.411 50.913 0.498 RESID 77 (A): CB 24.258 24.258 22.633 1.625 RESID 77 (A): H 8.672 8.672 9.172 -0.500 RESID 78 (Y): N 119.415 119.415 120.575 -1.160 RESID 78 (Y): HA 4.735 4.735 5.127 -0.392 RESID 78 (Y): C 172.382 172.382 173.514 -1.132 RESID 78 (Y): CA 57.602 57.602 57.179 0.423 RESID 78 (Y): CB 41.018 41.018 41.689 -0.671 RESID 78 (Y): H 8.521 8.521 8.275 0.246 RESID 79 (L): N 125.101 125.101 128.238 -3.137 RESID 79 (L): HA 4.030 4.030 5.175 -1.145 RESID 79 (L): C 173.140 173.140 173.853 -0.713 RESID 79 (L): CA 52.541 52.541 52.983 -0.441 RESID 79 (L): CB 42.280 42.280 45.911 -3.631 RESID 79 (L): H 8.218 8.218 9.047 -0.829 RESID 80 (Y): N 126.713 126.713 126.413 0.300 RESID 80 (Y): CA 56.561 56.561 55.959 0.603 RESID 80 (Y): CB 37.303 37.303 42.449 -5.146 RESID 80 (Y): H 9.016 9.016 9.448 -0.432 RESID 81 (L): HA 4.982 4.982 4.773 0.209 RESID 81 (L): CA 52.500 52.500 52.753 -0.253 RESID 81 (L): CB 41.961 41.961 43.755 -1.794 RESID 82 (L): N 124.459 124.459 124.091 0.368 RESID 82 (L): HA 4.354 4.354 4.420 -0.066 RESID 82 (L): C 176.500 176.500 177.194 -0.694 RESID 82 (L): CA 53.904 53.904 54.923 -1.019 RESID 82 (L): CB 42.758 42.758 42.818 -0.060 RESID 82 (L): H 8.898 8.898 8.523 0.375 RESID 83 (S): N 113.203 113.203 115.362 -2.159 RESID 83 (S): HA 4.351 4.351 4.218 0.133 RESID 83 (S): C 174.662 174.662 175.044 -0.382 RESID 83 (S): CA 58.099 58.099 59.764 -1.665 RESID 83 (S): CB 64.197 64.197 63.371 0.826 RESID 83 (S): H 8.277 8.277 8.446 -0.169 RESID 84 (A): N 126.171 126.171 124.296 1.875 RESID 84 (A): HA 4.290 4.290 4.225 0.065 RESID 84 (A): C 177.502 177.502 176.865 0.637 RESID 84 (A): CA 52.550 52.550 53.096 -0.546 RESID 84 (A): CB 19.386 19.386 19.535 -0.148 RESID 84 (A): H 8.494 8.494 7.871 0.623 RESID 85 (R): N 119.720 119.720 119.123 0.597 RESID 85 (R): HA 4.269 4.269 4.457 -0.188 RESID 85 (R): C 175.930 175.930 175.634 0.296 RESID 85 (R): CA 56.146 56.146 54.450 1.696 RESID 85 (R): CB 30.844 30.844 32.123 -1.279 RESID 85 (R): H 8.338 8.338 8.360 -0.022 RESID 86 (N): N 119.902 119.902 117.975 1.927 RESID 86 (N): HA 4.784 4.784 4.816 -0.032 RESID 86 (N): C 175.451 175.451 175.081 0.370 RESID 86 (N): CA 53.418 53.418 53.581 -0.163 RESID 86 (N): CB 38.821 38.821 38.995 -0.174 RESID 86 (N): H 8.514 8.514 8.515 -0.001 RESID 87 (T): N 114.204 114.204 115.678 -1.474 RESID 87 (T): HA 4.306 4.306 4.656 -0.350 RESID 87 (T): C 174.492 174.492 173.017 1.475 RESID 87 (T): CA 62.025 62.025 61.337 0.688 RESID 87 (T): CB 69.679 69.679 69.918 -0.239 RESID 87 (T): H 8.131 8.131 8.579 -0.448 RESID 88 (S): N 117.855 117.855 119.014 -1.159 RESID 88 (S): HA 4.498 4.498 4.887 -0.389 RESID 88 (S): C 174.238 174.238 174.381 -0.143 RESID 88 (S): CA 58.503 58.503 57.346 1.157 RESID 88 (S): CB 63.837 63.837 65.269 -1.432 RESID 88 (S): H 8.310 8.310 8.287 0.023 RESID 89 (L): N 124.161 124.161 121.846 2.315 RESID 89 (L): HA 4.376 4.376 4.243 0.133 RESID 89 (L): C 176.159 176.159 176.343 -0.184 RESID 89 (L): CA 55.251 55.251 56.651 -1.400 RESID 89 (L): CB 42.462 42.462 42.313 0.149 RESID 89 (L): H 8.266 8.266 8.471 -0.205 N HA C CA CB H RESID 3 (T): ----- -0.058 0.252 2.037 -1.266 ----- RESID 4 (Q): 2.479 0.002 -1.738 0.021 0.697 -0.005 RESID 5 (D): -0.298 0.138 -0.070 0.222 -0.334 -0.569 RESID 6 (I): 4.158 -0.065 -0.197 -0.030 0.766 0.136 RESID 7 (R): 0.431 0.034 -1.139 -0.626 -0.952 -0.010 RESID 8 (L): 5.060 -0.390 -0.175 0.868 1.185 0.054 RESID 9 (W): 4.349 0.008 0.280 3.191 0.772 -0.224 RESID 10 (V): 1.570 0.086 -1.910 -0.283 0.608 0.501 RESID 11 (S): 3.349 -1.080 ----- 3.764 -1.135 0.183 RESID 12 (V): -1.406 0.073 0.188 -0.397 -1.980 -0.785 RESID 13 (E): 1.493 -0.052 ----- 0.396 0.286 -0.583 RESID 14 (D): 3.916 0.071 0.292 0.282 -1.440 1.341 RESID 15 (A): -12.047 0.131 -0.367 -0.094 -0.698 -0.180 RESID 16 (Q): 0.963 0.246 -0.534 0.002 -0.578 -0.312 RESID 17 (M): -0.924 -0.044 ----- 1.703 0.335 0.370 RESID 18 (H): ----- -0.426 -0.969 2.006 ----- ----- RESID 19 (T): 9.321 0.038 0.658 -0.194 0.939 0.534 RESID 20 (V): -0.801 -0.184 -0.510 0.637 0.722 -0.488 RESID 21 (T): -2.435 0.074 0.650 -1.391 0.946 -0.151 RESID 22 (I): 0.391 -0.067 -0.563 0.217 0.739 0.048 RESID 23 (W): -3.925 0.080 0.491 0.021 0.768 -0.501 RESID 24 (L): -1.817 -0.062 -0.271 -0.719 1.269 -0.278 RESID 25 (T): -1.488 -0.319 0.674 0.718 -1.039 0.265 RESID 26 (V): -4.108 0.009 -0.221 -1.107 0.407 -0.229 RESID 27 (R): -0.563 0.207 1.278 -0.323 3.083 -0.377 RESID 28 (P): ----- -0.255 -1.960 -0.502 0.343 ----- RESID 29 (D): -4.558 0.082 -0.464 -2.265 -0.600 -0.469 RESID 30 (M): 0.616 0.055 0.089 -0.787 0.652 -0.423 RESID 31 (T): -4.784 -0.124 0.592 -1.710 0.506 -0.052 RESID 32 (V): -3.425 0.034 1.294 -1.137 -0.690 -0.894 RESID 33 (A): 0.458 0.073 0.352 0.345 0.228 0.324 RESID 34 (S): -0.494 0.148 0.574 0.234 1.085 -0.215 RESID 35 (L): 5.020 0.027 -0.888 0.258 0.761 0.258 RESID 36 (K): -2.494 0.744 2.224 -0.902 2.234 0.061 RESID 37 (D): -0.362 0.108 -0.838 0.361 0.437 -0.438 RESID 38 (M): 2.710 0.091 -0.420 -0.390 1.141 -0.034 RESID 39 (V): -2.611 0.186 0.816 -0.855 0.290 -0.181 RESID 40 (F): 3.131 0.217 0.836 -1.696 -0.457 0.266 RESID 41 (L): 1.791 -0.093 0.756 0.434 0.257 -0.279 RESID 42 (D): -2.512 0.237 0.127 -0.002 1.015 -0.193 RESID 43 (Y): 0.187 -0.369 0.480 1.570 1.651 0.367 RESID 44 (G): -0.590 ----- -0.344 0.373 ----- 0.009 RESID 45 (F): -1.825 0.665 -2.287 -2.644 0.035 -1.405 RESID 46 (P): ----- -0.538 ----- ----- ----- ----- RESID 47 (P): ----- -0.094 0.846 1.124 0.939 ----- RESID 48 (V): -6.311 0.198 -1.072 -0.769 -0.115 0.170 RESID 49 (L): -0.061 0.368 -2.273 -2.303 -1.067 0.142 RESID 50 (Q): -1.972 -0.216 ----- 0.166 4.141 -1.262 RESID 52 (W): ----- -0.713 -1.710 0.291 -1.468 ----- RESID 53 (V): 0.154 -0.859 -0.749 -5.403 1.780 -1.065 RESID 54 (I): -3.615 0.236 ----- 0.495 -0.532 -0.250 RESID 55 (G): ----- ----- 0.102 1.545 ----- ----- RESID 56 (Q): -6.782 -0.278 -0.576 -0.034 -0.078 0.611 RESID 57 (R): 2.110 0.304 -0.404 -0.776 -1.917 0.532 RESID 58 (L): -7.844 -0.881 ----- ----- ----- 0.017 RESID 59 (A): -8.008 0.032 ----- -0.326 0.993 -0.622 RESID 60 (R): -6.479 -0.066 2.112 0.019 -2.867 -0.409 RESID 61 (D): -8.778 -0.103 -0.243 1.373 1.136 -0.699 RESID 62 (Q): -4.822 0.387 -0.185 -1.007 -0.487 0.103 RESID 63 (E): -0.477 0.474 -0.031 -2.065 1.351 0.277 RESID 64 (T): -9.484 0.386 1.956 -3.180 1.978 0.202 RESID 65 (L): -1.234 -0.093 1.223 0.653 -2.126 -0.745 RESID 66 (H): 1.895 -0.101 2.400 0.713 1.235 0.916 RESID 67 (S): 4.292 -0.040 -0.716 0.248 -0.035 -0.116 RESID 68 (H): -0.051 0.296 -1.926 -0.841 -0.504 -0.434 RESID 69 (G): -0.202 ----- 1.045 1.359 ----- -0.107 RESID 70 (V): 1.005 0.171 0.091 -0.914 -0.734 -0.542 RESID 71 (R): -2.410 -0.048 -1.068 -0.354 1.688 -0.611 RESID 72 (Q): 3.026 0.298 -0.407 0.594 -1.284 0.604 RESID 73 (N): -0.035 0.344 1.049 0.386 0.412 0.036 RESID 74 (G): 1.721 ----- 1.009 1.177 ----- 0.887 RESID 75 (D): 0.055 0.415 -0.756 1.339 -0.114 0.543 RESID 76 (S): -4.804 0.180 1.212 0.483 0.818 -0.132 RESID 77 (A): -1.981 0.011 -0.807 0.498 1.625 -0.500 RESID 78 (Y): -1.160 -0.392 -1.132 0.423 -0.671 0.246 RESID 79 (L): -3.137 -1.145 -0.713 -0.441 -3.631 -0.829 RESID 80 (Y): 0.300 ----- ----- 0.603 -5.146 -0.432 RESID 81 (L): ----- 0.209 ----- -0.253 -1.794 ----- RESID 82 (L): 0.368 -0.066 -0.694 -1.019 -0.060 0.375 RESID 83 (S): -2.159 0.133 -0.382 -1.665 0.826 -0.169 RESID 84 (A): 1.875 0.065 0.637 -0.546 -0.148 0.623 RESID 85 (R): 0.597 -0.188 0.296 1.696 -1.279 -0.022 RESID 86 (N): 1.927 -0.032 0.370 -0.163 -0.174 -0.001 RESID 87 (T): -1.474 -0.350 1.475 0.688 -0.239 -0.448 RESID 88 (S): -1.159 -0.389 -0.143 1.157 -1.432 0.023 RESID 89 (L): 2.315 0.133 -0.184 -1.400 0.149 -0.205 DATA CS_STAT_INFO N RMS: 3.708 ppm Count: 78 Average Difference: 0.832 +/- 3.637 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 90 Average Difference: -0.024 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 76 Average Difference: 0.044 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 85 Average Difference: 0.083 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 80 Average Difference: -0.061 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 78 Average Difference: 0.101 +/- 0.489 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.456 -0.002 RESID 2 (P): CA 62.487 62.487 65.008 -2.521 RESID 2 (P): CB 32.601 32.601 31.451 1.150 RESID 3 (T): HA 4.371 4.371 4.345 0.026 RESID 3 (T): C 173.814 173.814 173.825 -0.011 RESID 3 (T): CA 62.259 62.259 61.660 0.599 RESID 3 (T): CB 69.831 69.831 68.263 1.568 RESID 4 (Q): N 122.555 122.555 120.271 2.284 RESID 4 (Q): HA 4.387 4.387 4.066 0.321 RESID 4 (Q): C 174.673 174.673 175.886 -1.213 RESID 4 (Q): CA 55.794 55.794 56.080 -0.286 RESID 4 (Q): CB 30.059 30.059 28.959 1.101 RESID 4 (Q): H 8.496 8.496 7.437 1.059 RESID 5 (D): N 120.261 120.261 118.607 1.654 RESID 5 (D): HA 4.838 4.838 4.691 0.147 RESID 5 (D): C 176.245 176.245 175.880 0.365 RESID 5 (D): CA 54.537 54.537 53.959 0.578 RESID 5 (D): CB 41.754 41.754 41.744 0.010 RESID 5 (D): H 7.927 7.927 8.388 -0.461 RESID 6 (I): N 118.229 118.229 115.003 3.226 RESID 6 (I): HA 4.675 4.675 4.699 -0.024 RESID 6 (I): C 174.352 174.352 174.552 -0.200 RESID 6 (I): CA 59.262 59.262 59.095 0.167 RESID 6 (I): CB 42.503 42.503 41.712 0.790 RESID 6 (I): H 9.113 9.113 9.075 0.038 RESID 7 (R): N 123.019 123.019 122.904 0.115 RESID 7 (R): HA 5.082 5.082 4.913 0.169 RESID 7 (R): C 173.889 173.889 175.128 -1.239 RESID 7 (R): CA 54.860 54.860 55.719 -0.859 RESID 7 (R): CB 30.423 30.423 31.354 -0.931 RESID 7 (R): H 8.704 8.704 8.712 -0.008 RESID 8 (L): N 130.483 130.483 125.272 5.211 RESID 8 (L): HA 4.742 4.742 4.735 0.007 RESID 8 (L): C 174.510 174.510 174.482 0.028 RESID 8 (L): CA 53.539 53.539 53.223 0.316 RESID 8 (L): CB 47.099 47.099 45.498 1.601 RESID 8 (L): H 9.566 9.566 9.465 0.101 RESID 9 (W): N 130.399 130.399 126.774 3.625 RESID 9 (W): HA 5.181 5.181 5.099 0.082 RESID 9 (W): C 175.670 175.670 175.427 0.243 RESID 9 (W): CA 57.128 57.128 53.958 3.170 RESID 9 (W): CB 30.960 30.960 30.569 0.391 RESID 9 (W): H 8.821 8.821 9.033 -0.212 RESID 10 (V): N 125.037 125.037 121.377 3.660 RESID 10 (V): HA 4.604 4.604 4.561 0.043 RESID 10 (V): C 173.167 173.167 175.336 -2.169 RESID 10 (V): CA 60.422 60.422 60.148 0.274 RESID 10 (V): CB 34.287 34.287 33.335 0.952 RESID 10 (V): H 9.731 9.731 8.998 0.733 RESID 11 (S): N 126.607 126.607 123.189 3.418 RESID 11 (S): HA 3.758 3.758 4.634 -0.876 RESID 11 (S): CA 62.299 62.299 57.910 4.389 RESID 11 (S): CB 62.682 62.682 62.620 0.062 RESID 11 (S): H 9.211 9.211 8.794 0.417 RESID 12 (V): N 125.021 125.021 127.972 -2.951 RESID 12 (V): HA 4.517 4.517 4.367 0.150 RESID 12 (V): C 174.817 174.817 174.911 -0.094 RESID 12 (V): CA 60.614 60.614 61.864 -1.250 RESID 12 (V): CB 32.316 32.316 32.520 -0.204 RESID 12 (V): H 8.465 8.465 9.342 -0.877 RESID 13 (E): N 129.436 129.436 128.927 0.509 RESID 13 (E): HA 4.972 4.972 5.292 -0.320 RESID 13 (E): CA 54.600 54.600 54.523 0.077 RESID 13 (E): CB 32.428 32.428 32.757 -0.329 RESID 13 (E): H 8.650 8.650 9.533 -0.883 RESID 14 (D): N 129.228 129.228 125.426 3.802 RESID 14 (D): HA 4.648 4.648 4.569 0.079 RESID 14 (D): C 177.187 177.187 176.816 0.371 RESID 14 (D): CA 52.532 52.532 52.853 -0.321 RESID 14 (D): CB 41.526 41.526 42.854 -1.328 RESID 14 (D): H 10.531 10.531 9.092 1.439 RESID 15 (A): N 118.952 118.952 129.893 -10.941 RESID 15 (A): HA 4.228 4.228 3.948 0.280 RESID 15 (A): C 178.364 178.364 178.424 -0.060 RESID 15 (A): CA 54.174 54.174 54.340 -0.166 RESID 15 (A): CB 18.177 18.177 18.831 -0.654 RESID 15 (A): H 8.382 8.382 8.362 0.020 RESID 16 (Q): N 116.834 116.834 116.347 0.487 RESID 16 (Q): HA 4.334 4.334 4.099 0.235 RESID 16 (Q): C 174.890 174.890 175.494 -0.604 RESID 16 (Q): CA 55.586 55.586 54.992 0.594 RESID 16 (Q): CB 28.352 28.352 28.346 0.006 RESID 16 (Q): H 8.142 8.142 7.980 0.162 RESID 17 (M): N 112.753 112.753 113.546 -0.793 RESID 17 (M): HA 3.909 3.909 3.855 0.054 RESID 17 (M): CA 57.314 57.314 56.193 1.121 RESID 17 (M): CB 29.175 29.175 29.509 -0.334 RESID 17 (M): H 8.247 8.247 7.803 0.444 RESID 18 (H): HA 4.390 4.390 4.778 -0.388 RESID 18 (H): C 173.239 173.239 174.528 -1.289 RESID 18 (H): CA 56.570 56.570 54.507 2.063 RESID 19 (T): N 129.632 129.632 121.925 7.707 RESID 19 (T): HA 5.545 5.545 5.332 0.213 RESID 19 (T): C 174.341 174.341 173.602 0.739 RESID 19 (T): CA 60.832 60.832 61.284 -0.452 RESID 19 (T): CB 71.028 71.028 69.450 1.578 RESID 19 (T): H 9.109 9.109 8.698 0.411 RESID 20 (V): N 121.665 121.665 127.764 -6.099 RESID 20 (V): HA 4.501 4.501 4.448 0.053 RESID 20 (V): C 173.602 173.602 174.514 -0.912 RESID 20 (V): CA 60.248 60.248 60.078 0.170 RESID 20 (V): CB 35.361 35.361 35.058 0.303 RESID 20 (V): H 8.558 8.558 9.309 -0.751 RESID 21 (T): N 116.545 116.545 122.326 -5.781 RESID 21 (T): HA 5.091 5.091 4.909 0.182 RESID 21 (T): C 174.320 174.320 173.563 0.757 RESID 21 (T): CA 60.221 60.221 61.587 -1.366 RESID 21 (T): CB 70.340 70.340 69.438 0.902 RESID 21 (T): H 8.095 8.095 8.385 -0.290 RESID 22 (I): N 120.515 120.515 120.380 0.135 RESID 22 (I): HA 4.565 4.565 4.723 -0.158 RESID 22 (I): C 172.820 172.820 173.498 -0.678 RESID 22 (I): CA 59.696 59.696 59.210 0.486 RESID 22 (I): CB 42.401 42.401 41.322 1.079 RESID 22 (I): H 8.785 8.785 8.563 0.222 RESID 23 (W): N 119.389 119.389 123.489 -4.100 RESID 23 (W): HA 5.556 5.556 5.434 0.122 RESID 23 (W): C 176.322 176.322 175.495 0.827 RESID 23 (W): CA 55.849 55.849 56.451 -0.602 RESID 23 (W): CB 31.442 31.442 31.683 -0.241 RESID 23 (W): H 8.222 8.222 8.904 -0.682 RESID 24 (L): N 122.032 122.032 122.933 -0.901 RESID 24 (L): HA 4.970 4.970 5.038 -0.068 RESID 24 (L): C 176.063 176.063 175.967 0.096 RESID 24 (L): CA 52.922 52.922 53.608 -0.686 RESID 24 (L): CB 46.630 46.630 45.065 1.565 RESID 24 (L): H 9.252 9.252 9.456 -0.204 RESID 25 (T): N 120.424 120.424 120.381 0.043 RESID 25 (T): HA 5.075 5.075 5.471 -0.396 RESID 25 (T): C 174.406 174.406 174.133 0.273 RESID 25 (T): CA 62.746 62.746 62.050 0.696 RESID 25 (T): CB 68.515 68.515 69.588 -1.073 RESID 25 (T): H 8.872 8.872 8.521 0.351 RESID 26 (V): N 118.229 118.229 121.296 -3.067 RESID 26 (V): HA 4.737 4.737 4.609 0.128 RESID 26 (V): C 173.368 173.368 173.587 -0.219 RESID 26 (V): CA 58.056 58.056 58.745 -0.689 RESID 26 (V): CB 35.815 35.815 35.846 -0.031 RESID 26 (V): H 9.122 9.122 9.131 -0.009 RESID 27 (R): N 116.527 116.527 118.864 -2.337 RESID 27 (R): HA 5.149 5.149 4.740 0.409 RESID 27 (R): C 176.077 176.077 175.093 0.984 RESID 27 (R): CA 52.857 52.857 53.654 -0.797 RESID 27 (R): CB 32.823 32.823 29.184 3.639 RESID 27 (R): H 7.222 7.222 8.380 -1.158 RESID 28 (P): HA 4.151 4.151 4.302 -0.151 RESID 28 (P): C 175.257 175.257 177.854 -2.597 RESID 28 (P): CA 65.025 65.025 65.989 -0.964 RESID 28 (P): CB 32.056 32.056 31.657 0.399 RESID 29 (D): N 111.072 111.072 115.208 -4.136 RESID 29 (D): HA 4.553 4.553 4.447 0.106 RESID 29 (D): C 175.709 175.709 176.477 -0.768 RESID 29 (D): CA 53.505 53.505 55.960 -2.455 RESID 29 (D): CB 39.647 39.647 40.748 -1.101 RESID 29 (D): H 8.088 8.088 8.499 -0.411 RESID 30 (M): N 120.062 120.062 118.374 1.688 RESID 30 (M): HA 4.382 4.382 4.425 -0.043 RESID 30 (M): C 175.622 175.622 175.451 0.171 RESID 30 (M): CA 56.377 56.377 56.174 0.203 RESID 30 (M): CB 34.624 34.624 33.519 1.105 RESID 30 (M): H 7.624 7.624 8.204 -0.580 RESID 31 (T): N 111.012 111.012 115.762 -4.750 RESID 31 (T): HA 4.786 4.786 4.879 -0.093 RESID 31 (T): C 176.588 176.588 176.094 0.494 RESID 31 (T): CA 59.943 59.943 61.366 -1.423 RESID 31 (T): CB 70.983 70.983 71.231 -0.248 RESID 31 (T): H 8.215 8.215 8.233 -0.018 RESID 32 (V): N 123.255 123.255 126.896 -3.641 RESID 32 (V): HA 3.225 3.225 3.383 -0.158 RESID 32 (V): C 177.968 177.968 177.063 0.905 RESID 32 (V): CA 65.999 65.999 66.936 -0.937 RESID 32 (V): CB 30.713 30.713 30.927 -0.214 RESID 32 (V): H 8.297 8.297 8.496 -0.199 RESID 33 (A): N 122.978 122.978 122.672 0.306 RESID 33 (A): HA 3.882 3.882 3.944 -0.062 RESID 33 (A): C 180.224 180.224 179.800 0.424 RESID 33 (A): CA 56.008 56.008 55.529 0.479 RESID 33 (A): CB 18.111 18.111 18.230 -0.119 RESID 33 (A): H 9.131 9.131 8.818 0.313 RESID 34 (S): N 115.295 115.295 114.853 0.442 RESID 34 (S): HA 4.293 4.293 4.137 0.156 RESID 34 (S): C 177.116 177.116 176.621 0.495 RESID 34 (S): CA 62.234 62.234 61.528 0.706 RESID 34 (S): CB 63.411 63.411 62.517 0.894 RESID 34 (S): H 7.871 7.871 8.096 -0.225 RESID 35 (L): N 128.157 128.157 123.405 4.752 RESID 35 (L): HA 3.993 3.993 3.978 0.015 RESID 35 (L): C 177.717 177.717 177.962 -0.245 RESID 35 (L): CA 58.471 58.471 57.648 0.823 RESID 35 (L): CB 42.070 42.070 41.592 0.478 RESID 35 (L): H 8.162 8.162 8.217 -0.055 RESID 36 (K): N 117.875 117.875 118.843 -0.968 RESID 36 (K): HA 5.033 5.033 3.738 1.295 RESID 36 (K): C 181.061 181.061 179.143 1.918 RESID 36 (K): CA 58.738 58.738 59.771 -1.033 RESID 36 (K): CB 34.115 34.115 31.799 2.316 RESID 36 (K): H 8.632 8.632 8.420 0.212 RESID 37 (D): N 119.795 119.795 120.258 -0.463 RESID 37 (D): HA 4.648 4.648 4.423 0.225 RESID 37 (D): C 178.132 178.132 178.704 -0.572 RESID 37 (D): CA 57.836 57.836 57.348 0.488 RESID 37 (D): CB 40.913 40.913 40.904 0.009 RESID 37 (D): H 7.717 7.717 8.230 -0.513 RESID 38 (M): N 121.795 121.795 118.248 3.547 RESID 38 (M): HA 4.155 4.155 4.100 0.055 RESID 38 (M): C 178.173 178.173 178.626 -0.453 RESID 38 (M): CA 59.353 59.353 59.472 -0.119 RESID 38 (M): CB 33.482 33.482 32.547 0.935 RESID 38 (M): H 8.140 8.140 8.001 0.139 RESID 39 (V): N 117.909 117.909 119.872 -1.963 RESID 39 (V): HA 4.004 4.004 3.892 0.112 RESID 39 (V): C 178.553 178.553 177.708 0.845 RESID 39 (V): CA 66.942 66.942 67.887 -0.945 RESID 39 (V): CB 31.586 31.586 31.204 0.382 RESID 39 (V): H 8.572 8.572 8.083 0.489 RESID 40 (F): N 123.823 123.823 120.407 3.416 RESID 40 (F): HA 4.557 4.557 4.561 -0.004 RESID 40 (F): C 178.491 178.491 177.385 1.106 RESID 40 (F): CA 60.294 60.294 61.472 -1.178 RESID 40 (F): CB 38.633 38.633 38.964 -0.331 RESID 40 (F): H 8.707 8.707 7.576 1.131 RESID 41 (L): N 121.596 121.596 119.452 2.144 RESID 41 (L): HA 3.604 3.604 3.660 -0.056 RESID 41 (L): C 178.955 178.955 178.215 0.740 RESID 41 (L): CA 58.016 58.016 57.528 0.488 RESID 41 (L): CB 41.634 41.634 41.550 0.083 RESID 41 (L): H 8.159 8.159 7.794 0.365 RESID 42 (D): N 116.260 116.260 118.620 -2.360 RESID 42 (D): HA 4.382 4.382 4.230 0.152 RESID 42 (D): C 177.471 177.471 177.331 0.140 RESID 42 (D): CA 56.430 56.430 56.387 0.043 RESID 42 (D): CB 41.607 41.607 41.237 0.370 RESID 42 (D): H 8.026 8.026 8.506 -0.480 RESID 43 (Y): N 114.787 114.787 115.092 -0.305 RESID 43 (Y): HA 4.225 4.225 4.548 -0.323 RESID 43 (Y): C 176.379 176.379 175.727 0.652 RESID 43 (Y): CA 58.827 58.827 57.840 0.987 RESID 43 (Y): CB 39.759 39.759 38.623 1.136 RESID 43 (Y): H 8.282 8.282 8.144 0.138 RESID 44 (G): N 107.866 107.866 108.079 -0.213 RESID 44 (G): C 174.338 174.338 174.660 -0.322 RESID 44 (G): CA 45.762 45.762 45.599 0.163 RESID 44 (G): H 7.826 7.826 7.909 -0.083 RESID 45 (F): N 119.343 119.343 121.494 -2.151 RESID 45 (F): HA 5.388 5.388 4.790 0.598 RESID 45 (F): C 172.635 172.635 174.739 -2.104 RESID 45 (F): CA 51.988 51.988 54.500 -2.512 RESID 45 (F): CB 37.800 37.800 37.762 0.038 RESID 45 (F): H 6.212 6.212 7.616 -1.404 RESID 46 (P): HA 4.212 4.212 4.693 -0.481 RESID 47 (P): HA 4.176 4.176 4.253 -0.077 RESID 47 (P): C 178.700 178.700 177.625 1.075 RESID 47 (P): CA 66.726 66.726 65.294 1.432 RESID 47 (P): CB 32.743 32.743 31.611 1.132 RESID 48 (V): N 111.371 111.371 116.953 -5.582 RESID 48 (V): HA 4.082 4.082 3.883 0.199 RESID 48 (V): C 175.948 175.948 177.049 -1.101 RESID 48 (V): CA 63.796 63.796 64.917 -1.121 RESID 48 (V): CB 31.501 31.501 31.672 -0.171 RESID 48 (V): H 7.862 7.862 7.622 0.240 RESID 49 (L): N 117.787 117.787 118.313 -0.526 RESID 49 (L): HA 4.517 4.517 4.234 0.283 RESID 49 (L): C 175.490 175.490 178.182 -2.692 RESID 49 (L): CA 53.901 53.901 56.144 -2.243 RESID 49 (L): CB 40.992 40.992 42.123 -1.131 RESID 49 (L): H 7.648 7.648 7.212 0.436 RESID 50 (Q): N 117.064 117.064 119.629 -2.565 RESID 50 (Q): HA 4.170 4.170 4.305 -0.135 RESID 50 (Q): CA 56.010 56.010 56.135 -0.125 RESID 50 (Q): CB 31.370 31.370 27.341 4.029 RESID 50 (Q): H 7.376 7.376 8.554 -1.178 RESID 52 (W): HA 4.353 4.353 5.385 -1.032 RESID 52 (W): C 174.868 174.868 176.642 -1.774 RESID 52 (W): CA 56.727 56.727 56.739 -0.011 RESID 52 (W): CB 28.934 28.934 31.092 -2.158 RESID 53 (V): N 126.326 126.326 125.583 0.743 RESID 53 (V): HA 3.677 3.677 4.531 -0.854 RESID 53 (V): C 173.943 173.943 174.426 -0.483 RESID 53 (V): CA 57.070 57.070 60.991 -3.921 RESID 53 (V): CB 34.037 34.037 33.164 0.873 RESID 53 (V): H 8.525 8.525 9.618 -1.093 RESID 54 (I): N 122.310 122.310 124.949 -2.639 RESID 54 (I): HA 4.654 4.654 4.493 0.161 RESID 54 (I): CA 60.762 60.762 60.260 0.502 RESID 54 (I): CB 41.000 41.000 41.370 -0.370 RESID 54 (I): H 8.006 8.006 8.720 -0.714 RESID 55 (G): C 175.471 175.471 175.284 0.187 RESID 55 (G): CA 48.013 48.013 47.085 0.928 RESID 56 (Q): N 111.690 111.690 118.484 -6.794 RESID 56 (Q): HA 3.927 3.927 4.423 -0.496 RESID 56 (Q): C 175.683 175.683 175.652 0.031 RESID 56 (Q): CA 57.041 57.041 54.850 2.191 RESID 56 (Q): CB 28.691 28.691 27.831 0.861 RESID 56 (Q): H 8.972 8.972 8.435 0.537 RESID 57 (R): N 120.629 120.629 121.137 -0.508 RESID 57 (R): HA 4.506 4.506 4.189 0.317 RESID 57 (R): C 175.232 175.232 175.261 -0.029 RESID 57 (R): CA 55.676 55.676 56.707 -1.031 RESID 57 (R): CB 29.239 29.239 30.712 -1.473 RESID 57 (R): H 8.505 8.505 7.800 0.705 RESID 58 (L): N 114.814 114.814 125.109 -10.295 RESID 58 (L): HA 3.767 3.767 4.630 -0.863 RESID 58 (L): H 8.371 8.371 8.691 -0.320 RESID 59 (A): N 115.826 115.826 124.841 -9.015 RESID 59 (A): HA 4.302 4.302 4.225 0.077 RESID 59 (A): CA 52.526 52.526 53.295 -0.769 RESID 59 (A): CB 18.074 18.074 17.497 0.577 RESID 59 (A): H 7.955 7.955 8.844 -0.889 RESID 60 (R): N 115.166 115.166 120.267 -5.101 RESID 60 (R): HA 4.507 4.507 4.550 -0.043 RESID 60 (R): C 178.429 178.429 175.652 2.777 RESID 60 (R): CA 55.323 55.323 55.374 -0.051 RESID 60 (R): CB 29.089 29.089 32.113 -3.024 RESID 60 (R): H 7.917 7.917 8.120 -0.203 RESID 61 (D): N 119.389 119.389 125.369 -5.980 RESID 61 (D): HA 4.214 4.214 4.348 -0.134 RESID 61 (D): C 176.880 176.880 177.316 -0.436 RESID 61 (D): CA 57.979 57.979 56.304 1.675 RESID 61 (D): CB 41.514 41.514 40.295 1.219 RESID 61 (D): H 8.309 8.309 8.967 -0.658 RESID 62 (Q): N 113.090 113.090 118.475 -5.385 RESID 62 (Q): HA 4.465 4.465 4.083 0.382 RESID 62 (Q): C 176.397 176.397 176.891 -0.494 RESID 62 (Q): CA 56.350 56.350 58.029 -1.679 RESID 62 (Q): CB 28.096 28.096 28.695 -0.599 RESID 62 (Q): H 8.611 8.611 8.483 0.128 RESID 63 (E): N 119.851 119.851 119.373 0.478 RESID 63 (E): HA 4.557 4.557 4.162 0.395 RESID 63 (E): C 176.236 176.236 176.488 -0.252 RESID 63 (E): CA 55.369 55.369 56.889 -1.520 RESID 63 (E): CB 31.040 31.040 30.308 0.732 RESID 63 (E): H 7.885 7.885 7.735 0.150 RESID 64 (T): N 108.125 108.125 113.505 -5.380 RESID 64 (T): HA 4.988 4.988 4.538 0.450 RESID 64 (T): C 178.372 178.372 176.277 2.095 RESID 64 (T): CA 59.940 59.940 63.154 -3.215 RESID 64 (T): CB 71.802 71.802 69.462 2.340 RESID 64 (T): H 8.368 8.368 8.197 0.171 RESID 65 (L): N 122.800 122.800 122.898 -0.098 RESID 65 (L): HA 3.943 3.943 4.144 -0.201 RESID 65 (L): C 180.730 180.730 179.023 1.707 RESID 65 (L): CA 58.964 58.964 58.274 0.690 RESID 65 (L): CB 39.337 39.337 41.554 -2.217 RESID 65 (L): H 8.679 8.679 9.322 -0.643 RESID 66 (H): N 121.587 121.587 119.360 2.227 RESID 66 (H): HA 4.392 4.392 4.229 0.163 RESID 66 (H): C 179.970 179.970 178.016 1.954 RESID 66 (H): CA 60.281 60.281 59.801 0.480 RESID 66 (H): CB 30.891 30.891 29.665 1.226 RESID 66 (H): H 9.432 9.432 8.913 0.519 RESID 67 (S): N 117.711 117.711 114.646 3.065 RESID 67 (S): HA 4.226 4.226 4.164 0.062 RESID 67 (S): C 175.051 175.051 175.206 -0.155 RESID 67 (S): CA 61.625 61.625 60.647 0.978 RESID 67 (S): CB 62.901 62.901 62.763 0.138 RESID 67 (S): H 8.211 8.211 8.543 -0.332 RESID 68 (H): N 119.139 119.139 116.981 2.158 RESID 68 (H): HA 4.658 4.658 4.841 -0.183 RESID 68 (H): C 174.308 174.308 175.924 -1.616 RESID 68 (H): CA 56.928 56.928 55.797 1.131 RESID 68 (H): CB 30.638 30.638 29.543 1.095 RESID 68 (H): H 7.607 7.607 7.448 0.159 RESID 69 (G): N 106.147 106.147 107.046 -0.899 RESID 69 (G): C 173.849 173.849 174.347 -0.498 RESID 69 (G): CA 45.692 45.692 45.216 0.476 RESID 69 (G): H 7.894 7.894 8.204 -0.310 RESID 70 (V): N 121.814 121.814 120.547 1.267 RESID 70 (V): HA 3.980 3.980 4.132 -0.152 RESID 70 (V): C 174.721 174.721 176.144 -1.423 RESID 70 (V): CA 63.533 63.533 61.827 1.706 RESID 70 (V): CB 30.386 30.386 30.743 -0.357 RESID 70 (V): H 7.384 7.384 7.294 0.090 RESID 71 (R): N 123.713 123.713 125.685 -1.972 RESID 71 (R): HA 4.575 4.575 4.271 0.304 RESID 71 (R): C 175.249 175.249 176.535 -1.286 RESID 71 (R): CA 56.102 56.102 58.392 -2.291 RESID 71 (R): CB 35.020 35.020 30.846 4.174 RESID 71 (R): H 9.319 9.319 8.260 1.059 RESID 72 (Q): N 119.592 119.592 114.678 4.914 RESID 72 (Q): HA 4.832 4.832 4.489 0.343 RESID 72 (Q): C 173.470 173.470 174.047 -0.577 RESID 72 (Q): CA 54.329 54.329 53.376 0.953 RESID 72 (Q): CB 32.503 32.503 32.955 -0.452 RESID 72 (Q): H 8.935 8.935 7.837 1.098 RESID 73 (N): N 118.123 118.123 118.128 -0.005 RESID 73 (N): HA 4.862 4.862 4.514 0.348 RESID 73 (N): C 177.428 177.428 176.456 0.972 RESID 73 (N): CA 54.541 54.541 53.514 1.027 RESID 73 (N): CB 38.640 38.640 38.690 -0.050 RESID 73 (N): H 8.744 8.744 8.411 0.333 RESID 74 (G): N 111.694 111.694 107.320 4.374 RESID 74 (G): C 174.666 174.666 173.081 1.585 RESID 74 (G): CA 45.472 45.472 44.194 1.278 RESID 74 (G): H 9.779 9.779 8.291 1.488 RESID 75 (D): N 122.267 122.267 120.692 1.575 RESID 75 (D): HA 4.884 4.884 4.628 0.256 RESID 75 (D): C 173.996 173.996 174.251 -0.255 RESID 75 (D): CA 56.140 56.140 53.669 2.471 RESID 75 (D): CB 41.715 41.715 42.618 -0.903 RESID 75 (D): H 7.923 7.923 7.187 0.736 RESID 76 (S): N 111.974 111.974 115.663 -3.689 RESID 76 (S): HA 5.922 5.922 5.530 0.392 RESID 76 (S): C 174.149 174.149 172.963 1.186 RESID 76 (S): CA 57.643 57.643 56.786 0.857 RESID 76 (S): CB 67.833 67.833 66.575 1.258 RESID 76 (S): H 8.229 8.229 8.236 -0.007 RESID 77 (A): N 121.293 121.293 123.873 -2.580 RESID 77 (A): HA 4.801 4.801 4.711 0.090 RESID 77 (A): C 173.571 173.571 174.265 -0.694 RESID 77 (A): CA 51.411 51.411 50.783 0.628 RESID 77 (A): CB 24.258 24.258 22.576 1.682 RESID 77 (A): H 8.672 8.672 9.048 -0.376 RESID 78 (Y): N 119.415 119.415 119.576 -0.161 RESID 78 (Y): HA 4.735 4.735 5.044 -0.309 RESID 78 (Y): C 172.382 172.382 173.656 -1.274 RESID 78 (Y): CA 57.602 57.602 56.713 0.889 RESID 78 (Y): CB 41.018 41.018 42.008 -0.990 RESID 78 (Y): H 8.521 8.521 9.015 -0.494 RESID 79 (L): N 125.101 125.101 127.279 -2.178 RESID 79 (L): HA 4.030 4.030 4.833 -0.803 RESID 79 (L): C 173.140 173.140 174.715 -1.575 RESID 79 (L): CA 52.541 52.541 53.410 -0.869 RESID 79 (L): CB 42.280 42.280 44.658 -2.378 RESID 79 (L): H 8.218 8.218 9.282 -1.064 RESID 80 (Y): N 126.713 126.713 126.665 0.048 RESID 80 (Y): CA 56.561 56.561 56.124 0.437 RESID 80 (Y): CB 37.303 37.303 41.446 -4.143 RESID 80 (Y): H 9.016 9.016 9.403 -0.387 RESID 81 (L): HA 4.982 4.982 4.911 0.071 RESID 81 (L): CA 52.500 52.500 52.989 -0.489 RESID 81 (L): CB 41.961 41.961 43.767 -1.806 RESID 82 (L): N 124.459 124.459 123.384 1.075 RESID 82 (L): HA 4.354 4.354 4.301 0.053 RESID 82 (L): C 176.500 176.500 178.226 -1.726 RESID 82 (L): CA 53.904 53.904 54.903 -0.999 RESID 82 (L): CB 42.758 42.758 42.120 0.638 RESID 82 (L): H 8.898 8.898 8.683 0.215 RESID 83 (S): N 113.203 113.203 114.306 -1.103 RESID 83 (S): HA 4.351 4.351 4.182 0.169 RESID 83 (S): C 174.662 174.662 175.204 -0.542 RESID 83 (S): CA 58.099 58.099 59.969 -1.870 RESID 83 (S): CB 64.197 64.197 63.171 1.026 RESID 83 (S): H 8.277 8.277 8.572 -0.295 RESID 84 (A): N 126.171 126.171 125.119 1.052 RESID 84 (A): HA 4.290 4.290 4.190 0.100 RESID 84 (A): C 177.502 177.502 177.257 0.245 RESID 84 (A): CA 52.550 52.550 53.065 -0.515 RESID 84 (A): CB 19.386 19.386 19.301 0.085 RESID 84 (A): H 8.494 8.494 7.790 0.704 RESID 85 (R): N 119.720 119.720 119.155 0.565 RESID 85 (R): HA 4.269 4.269 4.412 -0.143 RESID 85 (R): C 175.930 175.930 175.600 0.330 RESID 85 (R): CA 56.146 56.146 54.675 1.471 RESID 85 (R): CB 30.844 30.844 32.519 -1.675 RESID 85 (R): H 8.338 8.338 8.204 0.134 RESID 86 (N): N 119.902 119.902 118.877 1.025 RESID 86 (N): HA 4.784 4.784 4.905 -0.121 RESID 86 (N): C 175.451 175.451 175.214 0.237 RESID 86 (N): CA 53.418 53.418 52.761 0.657 RESID 86 (N): CB 38.821 38.821 38.033 0.788 RESID 86 (N): H 8.514 8.514 8.651 -0.137 RESID 87 (T): N 114.204 114.204 117.084 -2.880 RESID 87 (T): HA 4.306 4.306 4.546 -0.240 RESID 87 (T): C 174.492 174.492 174.729 -0.237 RESID 87 (T): CA 62.025 62.025 61.032 0.993 RESID 87 (T): CB 69.679 69.679 69.921 -0.242 RESID 87 (T): H 8.131 8.131 8.132 -0.001 RESID 88 (S): N 117.855 117.855 119.293 -1.438 RESID 88 (S): HA 4.498 4.498 4.542 -0.044 RESID 88 (S): C 174.238 174.238 175.168 -0.930 RESID 88 (S): CA 58.503 58.503 58.422 0.081 RESID 88 (S): CB 63.837 63.837 62.830 1.007 RESID 88 (S): H 8.310 8.310 8.656 -0.346 RESID 89 (L): N 124.161 124.161 124.647 -0.486 RESID 89 (L): HA 4.376 4.376 4.213 0.163 RESID 89 (L): C 176.159 176.159 177.809 -1.650 RESID 89 (L): CA 55.251 55.251 56.202 -0.951 RESID 89 (L): CB 42.462 42.462 41.811 0.651 RESID 89 (L): H 8.266 8.266 8.242 0.024 N HA C CA CB H RESID 3 (T): ----- 0.026 -0.011 0.599 1.568 ----- RESID 4 (Q): 2.284 0.321 -1.213 -0.286 1.101 1.059 RESID 5 (D): 1.654 0.147 0.365 0.578 0.010 -0.461 RESID 6 (I): 3.226 -0.024 -0.200 0.167 0.790 0.038 RESID 7 (R): 0.115 0.169 -1.239 -0.859 -0.931 -0.008 RESID 8 (L): 5.211 0.007 0.028 0.316 1.601 0.101 RESID 9 (W): 3.625 0.082 0.243 3.170 0.391 -0.212 RESID 10 (V): 3.660 0.043 -2.169 0.274 0.952 0.733 RESID 11 (S): 3.418 -0.876 ----- 4.389 0.062 0.417 RESID 12 (V): -2.951 0.150 -0.094 -1.250 -0.204 -0.877 RESID 13 (E): 0.509 -0.320 ----- 0.077 -0.329 -0.883 RESID 14 (D): 3.802 0.079 0.371 -0.321 -1.328 1.439 RESID 15 (A): -10.941 0.280 -0.060 -0.166 -0.654 0.020 RESID 16 (Q): 0.487 0.235 -0.604 0.594 0.006 0.162 RESID 17 (M): -0.793 0.054 ----- 1.121 -0.334 0.444 RESID 18 (H): ----- -0.388 -1.289 2.063 ----- ----- RESID 19 (T): 7.707 0.213 0.739 -0.452 1.578 0.411 RESID 20 (V): -6.099 0.053 -0.912 0.170 0.303 -0.751 RESID 21 (T): -5.781 0.182 0.757 -1.366 0.902 -0.290 RESID 22 (I): 0.135 -0.158 -0.678 0.486 1.079 0.222 RESID 23 (W): -4.100 0.122 0.827 -0.602 -0.241 -0.682 RESID 24 (L): -0.901 -0.068 0.096 -0.686 1.565 -0.204 RESID 25 (T): 0.043 -0.396 0.273 0.696 -1.073 0.351 RESID 26 (V): -3.067 0.128 -0.219 -0.689 -0.031 -0.009 RESID 27 (R): -2.337 0.409 0.984 -0.797 3.639 -1.158 RESID 28 (P): ----- -0.151 -2.597 -0.964 0.399 ----- RESID 29 (D): -4.136 0.106 -0.768 -2.455 -1.101 -0.411 RESID 30 (M): 1.688 -0.043 0.171 0.203 1.105 -0.580 RESID 31 (T): -4.750 -0.093 0.494 -1.423 -0.248 -0.018 RESID 32 (V): -3.641 -0.158 0.905 -0.937 -0.214 -0.199 RESID 33 (A): 0.306 -0.062 0.424 0.479 -0.119 0.313 RESID 34 (S): 0.442 0.156 0.495 0.706 0.894 -0.225 RESID 35 (L): 4.752 0.015 -0.245 0.823 0.478 -0.055 RESID 36 (K): -0.968 1.295 1.918 -1.033 2.316 0.212 RESID 37 (D): -0.463 0.225 -0.572 0.488 0.009 -0.513 RESID 38 (M): 3.547 0.055 -0.453 -0.119 0.935 0.139 RESID 39 (V): -1.963 0.112 0.845 -0.945 0.382 0.489 RESID 40 (F): 3.416 -0.004 1.106 -1.178 -0.331 1.131 RESID 41 (L): 2.144 -0.056 0.740 0.488 0.083 0.365 RESID 42 (D): -2.360 0.152 0.140 0.043 0.370 -0.480 RESID 43 (Y): -0.305 -0.323 0.652 0.987 1.136 0.138 RESID 44 (G): -0.213 ----- -0.322 0.163 ----- -0.083 RESID 45 (F): -2.151 0.598 -2.104 -2.512 0.038 -1.404 RESID 46 (P): ----- -0.481 ----- ----- ----- ----- RESID 47 (P): ----- -0.077 1.075 1.432 1.132 ----- RESID 48 (V): -5.582 0.199 -1.101 -1.121 -0.171 0.240 RESID 49 (L): -0.526 0.283 -2.692 -2.243 -1.131 0.436 RESID 50 (Q): -2.565 -0.135 ----- -0.125 4.029 -1.178 RESID 52 (W): ----- -1.032 -1.774 -0.011 -2.158 ----- RESID 53 (V): 0.743 -0.854 -0.483 -3.921 0.873 -1.093 RESID 54 (I): -2.639 0.161 ----- 0.502 -0.370 -0.714 RESID 55 (G): ----- ----- 0.187 0.928 ----- ----- RESID 56 (Q): -6.794 -0.496 0.031 2.191 0.861 0.537 RESID 57 (R): -0.508 0.317 -0.029 -1.031 -1.473 0.705 RESID 58 (L): -10.295 -0.863 ----- ----- ----- -0.320 RESID 59 (A): -9.015 0.077 ----- -0.769 0.577 -0.889 RESID 60 (R): -5.101 -0.043 2.777 -0.051 -3.024 -0.203 RESID 61 (D): -5.980 -0.134 -0.436 1.675 1.219 -0.658 RESID 62 (Q): -5.385 0.382 -0.494 -1.679 -0.599 0.128 RESID 63 (E): 0.478 0.395 -0.252 -1.520 0.732 0.150 RESID 64 (T): -5.380 0.450 2.095 -3.215 2.340 0.171 RESID 65 (L): -0.098 -0.201 1.707 0.690 -2.217 -0.643 RESID 66 (H): 2.227 0.163 1.954 0.480 1.226 0.519 RESID 67 (S): 3.065 0.062 -0.155 0.978 0.138 -0.332 RESID 68 (H): 2.158 -0.183 -1.616 1.131 1.095 0.159 RESID 69 (G): -0.899 ----- -0.498 0.476 ----- -0.310 RESID 70 (V): 1.267 -0.152 -1.423 1.706 -0.357 0.090 RESID 71 (R): -1.972 0.304 -1.286 -2.291 4.174 1.059 RESID 72 (Q): 4.914 0.343 -0.577 0.953 -0.452 1.098 RESID 73 (N): -0.005 0.348 0.972 1.027 -0.050 0.333 RESID 74 (G): 4.374 ----- 1.585 1.278 ----- 1.488 RESID 75 (D): 1.575 0.256 -0.255 2.471 -0.903 0.736 RESID 76 (S): -3.689 0.392 1.186 0.857 1.258 -0.007 RESID 77 (A): -2.580 0.090 -0.694 0.628 1.682 -0.376 RESID 78 (Y): -0.161 -0.309 -1.274 0.889 -0.990 -0.494 RESID 79 (L): -2.178 -0.803 -1.575 -0.869 -2.378 -1.064 RESID 80 (Y): 0.048 ----- ----- 0.437 -4.143 -0.387 RESID 81 (L): ----- 0.071 ----- -0.489 -1.806 ----- RESID 82 (L): 1.075 0.053 -1.726 -0.999 0.638 0.215 RESID 83 (S): -1.103 0.169 -0.542 -1.870 1.026 -0.295 RESID 84 (A): 1.052 0.100 0.245 -0.515 0.085 0.704 RESID 85 (R): 0.565 -0.143 0.330 1.471 -1.675 0.134 RESID 86 (N): 1.025 -0.121 0.237 0.657 0.788 -0.137 RESID 87 (T): -2.880 -0.240 -0.237 0.993 -0.242 -0.001 RESID 88 (S): -1.438 -0.044 -0.930 0.081 1.007 -0.346 RESID 89 (L): -0.486 0.163 -1.650 -0.951 0.651 0.024 DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 78 Average Difference: 0.749 +/- 3.568 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 90 Average Difference: -0.052 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 76 Average Difference: 0.138 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 85 Average Difference: 0.026 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 80 Average Difference: -0.239 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 78 Average Difference: 0.024 +/- 0.601 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.390 0.064 RESID 2 (P): CA 62.487 62.487 64.440 -1.953 RESID 2 (P): CB 32.601 32.601 31.501 1.100 RESID 3 (T): HA 4.371 4.371 4.457 -0.086 RESID 3 (T): C 173.814 173.814 173.675 0.139 RESID 3 (T): CA 62.259 62.259 61.157 1.102 RESID 3 (T): CB 69.831 69.831 69.764 0.067 RESID 4 (Q): N 122.555 122.555 124.041 -1.486 RESID 4 (Q): HA 4.387 4.387 4.379 0.008 RESID 4 (Q): C 174.673 174.673 176.378 -1.705 RESID 4 (Q): CA 55.794 55.794 55.854 -0.060 RESID 4 (Q): CB 30.059 30.059 29.265 0.794 RESID 4 (Q): H 8.496 8.496 8.488 0.008 RESID 5 (D): N 120.261 120.261 119.804 0.457 RESID 5 (D): HA 4.838 4.838 4.659 0.179 RESID 5 (D): C 176.245 176.245 176.120 0.125 RESID 5 (D): CA 54.537 54.537 54.348 0.189 RESID 5 (D): CB 41.754 41.754 41.749 0.005 RESID 5 (D): H 7.927 7.927 8.261 -0.334 RESID 6 (I): N 118.229 118.229 115.664 2.565 RESID 6 (I): HA 4.675 4.675 4.694 -0.019 RESID 6 (I): C 174.352 174.352 174.231 0.121 RESID 6 (I): CA 59.262 59.262 59.557 -0.295 RESID 6 (I): CB 42.503 42.503 41.249 1.254 RESID 6 (I): H 9.113 9.113 8.966 0.147 RESID 7 (R): N 123.019 123.019 122.590 0.429 RESID 7 (R): HA 5.082 5.082 5.360 -0.278 RESID 7 (R): C 173.889 173.889 174.882 -0.993 RESID 7 (R): CA 54.860 54.860 54.763 0.097 RESID 7 (R): CB 30.423 30.423 32.154 -1.730 RESID 7 (R): H 8.704 8.704 8.699 0.005 RESID 8 (L): N 130.483 130.483 124.963 5.520 RESID 8 (L): HA 4.742 4.742 4.787 -0.045 RESID 8 (L): C 174.510 174.510 174.755 -0.245 RESID 8 (L): CA 53.539 53.539 53.131 0.408 RESID 8 (L): CB 47.099 47.099 45.797 1.302 RESID 8 (L): H 9.566 9.566 9.409 0.157 RESID 9 (W): N 130.399 130.399 127.056 3.343 RESID 9 (W): HA 5.181 5.181 5.309 -0.128 RESID 9 (W): C 175.670 175.670 175.780 -0.110 RESID 9 (W): CA 57.128 57.128 53.391 3.737 RESID 9 (W): CB 30.960 30.960 29.818 1.142 RESID 9 (W): H 8.821 8.821 8.337 0.484 RESID 10 (V): N 125.037 125.037 125.706 -0.669 RESID 10 (V): HA 4.604 4.604 4.354 0.250 RESID 10 (V): C 173.167 173.167 175.754 -2.587 RESID 10 (V): CA 60.422 60.422 61.023 -0.601 RESID 10 (V): CB 34.287 34.287 31.965 2.322 RESID 10 (V): H 9.731 9.731 9.294 0.437 RESID 11 (S): N 126.607 126.607 123.726 2.881 RESID 11 (S): HA 3.758 3.758 4.817 -1.059 RESID 11 (S): CA 62.299 62.299 58.951 3.348 RESID 11 (S): CB 62.682 62.682 63.530 -0.848 RESID 11 (S): H 9.211 9.211 9.230 -0.019 RESID 12 (V): N 125.021 125.021 125.671 -0.650 RESID 12 (V): HA 4.517 4.517 4.278 0.239 RESID 12 (V): C 174.817 174.817 174.562 0.255 RESID 12 (V): CA 60.614 60.614 60.873 -0.259 RESID 12 (V): CB 32.316 32.316 34.163 -1.847 RESID 12 (V): H 8.465 8.465 9.251 -0.786 RESID 13 (E): N 129.436 129.436 127.773 1.663 RESID 13 (E): HA 4.972 4.972 4.857 0.115 RESID 13 (E): CA 54.600 54.600 54.048 0.552 RESID 13 (E): CB 32.428 32.428 31.198 1.230 RESID 13 (E): H 8.650 8.650 9.144 -0.494 RESID 14 (D): N 129.228 129.228 125.640 3.588 RESID 14 (D): HA 4.648 4.648 4.593 0.055 RESID 14 (D): C 177.187 177.187 176.849 0.338 RESID 14 (D): CA 52.532 52.532 52.738 -0.206 RESID 14 (D): CB 41.526 41.526 43.413 -1.887 RESID 14 (D): H 10.531 10.531 8.945 1.586 RESID 15 (A): N 118.952 118.952 127.966 -9.014 RESID 15 (A): HA 4.228 4.228 4.155 0.073 RESID 15 (A): C 178.364 178.364 178.524 -0.160 RESID 15 (A): CA 54.174 54.174 54.682 -0.508 RESID 15 (A): CB 18.177 18.177 18.865 -0.688 RESID 15 (A): H 8.382 8.382 8.719 -0.337 RESID 16 (Q): N 116.834 116.834 115.923 0.911 RESID 16 (Q): HA 4.334 4.334 4.196 0.138 RESID 16 (Q): C 174.890 174.890 175.944 -1.054 RESID 16 (Q): CA 55.586 55.586 55.361 0.225 RESID 16 (Q): CB 28.352 28.352 28.386 -0.034 RESID 16 (Q): H 8.142 8.142 7.805 0.337 RESID 17 (M): N 112.753 112.753 112.826 -0.073 RESID 17 (M): HA 3.909 3.909 3.967 -0.058 RESID 17 (M): CA 57.314 57.314 56.143 1.171 RESID 17 (M): CB 29.175 29.175 29.231 -0.056 RESID 17 (M): H 8.247 8.247 8.282 -0.035 RESID 18 (H): HA 4.390 4.390 4.564 -0.174 RESID 18 (H): C 173.239 173.239 174.079 -0.840 RESID 18 (H): CA 56.570 56.570 55.559 1.011 RESID 19 (T): N 129.632 129.632 123.338 6.294 RESID 19 (T): HA 5.545 5.545 4.904 0.641 RESID 19 (T): C 174.341 174.341 173.196 1.145 RESID 19 (T): CA 60.832 60.832 61.707 -0.875 RESID 19 (T): CB 71.028 71.028 69.504 1.524 RESID 19 (T): H 9.109 9.109 8.188 0.921 RESID 20 (V): N 121.665 121.665 127.102 -5.437 RESID 20 (V): HA 4.501 4.501 4.444 0.057 RESID 20 (V): C 173.602 173.602 174.584 -0.982 RESID 20 (V): CA 60.248 60.248 59.867 0.381 RESID 20 (V): CB 35.361 35.361 35.795 -0.434 RESID 20 (V): H 8.558 8.558 8.869 -0.311 RESID 21 (T): N 116.545 116.545 118.810 -2.265 RESID 21 (T): HA 5.091 5.091 5.021 0.070 RESID 21 (T): C 174.320 174.320 172.754 1.566 RESID 21 (T): CA 60.221 60.221 60.876 -0.655 RESID 21 (T): CB 70.340 70.340 69.683 0.657 RESID 21 (T): H 8.095 8.095 8.043 0.052 RESID 22 (I): N 120.515 120.515 119.362 1.153 RESID 22 (I): HA 4.565 4.565 4.230 0.335 RESID 22 (I): C 172.820 172.820 173.126 -0.306 RESID 22 (I): CA 59.696 59.696 58.896 0.800 RESID 22 (I): CB 42.401 42.401 41.080 1.321 RESID 22 (I): H 8.785 8.785 8.663 0.122 RESID 23 (W): N 119.389 119.389 122.960 -3.571 RESID 23 (W): HA 5.556 5.556 5.483 0.073 RESID 23 (W): C 176.322 176.322 175.547 0.775 RESID 23 (W): CA 55.849 55.849 55.784 0.065 RESID 23 (W): CB 31.442 31.442 30.826 0.616 RESID 23 (W): H 8.222 8.222 8.425 -0.203 RESID 24 (L): N 122.032 122.032 122.546 -0.514 RESID 24 (L): HA 4.970 4.970 5.055 -0.085 RESID 24 (L): C 176.063 176.063 176.250 -0.187 RESID 24 (L): CA 52.922 52.922 53.663 -0.741 RESID 24 (L): CB 46.630 46.630 45.771 0.859 RESID 24 (L): H 9.252 9.252 9.554 -0.302 RESID 25 (T): N 120.424 120.424 120.448 -0.024 RESID 25 (T): HA 5.075 5.075 5.398 -0.323 RESID 25 (T): C 174.406 174.406 174.106 0.300 RESID 25 (T): CA 62.746 62.746 61.658 1.088 RESID 25 (T): CB 68.515 68.515 69.561 -1.046 RESID 25 (T): H 8.872 8.872 8.562 0.310 RESID 26 (V): N 118.229 118.229 121.739 -3.510 RESID 26 (V): HA 4.737 4.737 4.566 0.171 RESID 26 (V): C 173.368 173.368 173.648 -0.280 RESID 26 (V): CA 58.056 58.056 59.102 -1.046 RESID 26 (V): CB 35.815 35.815 35.074 0.741 RESID 26 (V): H 9.122 9.122 9.299 -0.176 RESID 27 (R): N 116.527 116.527 118.099 -1.572 RESID 27 (R): HA 5.149 5.149 4.828 0.321 RESID 27 (R): C 176.077 176.077 174.884 1.193 RESID 27 (R): CA 52.857 52.857 53.187 -0.330 RESID 27 (R): CB 32.823 32.823 29.500 3.323 RESID 27 (R): H 7.222 7.222 8.251 -1.029 RESID 28 (P): HA 4.151 4.151 4.213 -0.062 RESID 28 (P): C 175.257 175.257 177.058 -1.801 RESID 28 (P): CA 65.025 65.025 65.590 -0.565 RESID 28 (P): CB 32.056 32.056 31.716 0.340 RESID 29 (D): N 111.072 111.072 112.438 -1.366 RESID 29 (D): HA 4.553 4.553 4.524 0.029 RESID 29 (D): C 175.709 175.709 175.574 0.135 RESID 29 (D): CA 53.505 53.505 53.926 -0.421 RESID 29 (D): CB 39.647 39.647 39.906 -0.259 RESID 29 (D): H 8.088 8.088 8.539 -0.451 RESID 30 (M): N 120.062 120.062 120.609 -0.547 RESID 30 (M): HA 4.382 4.382 4.513 -0.131 RESID 30 (M): C 175.622 175.622 175.688 -0.066 RESID 30 (M): CA 56.377 56.377 55.701 0.676 RESID 30 (M): CB 34.624 34.624 33.261 1.363 RESID 30 (M): H 7.624 7.624 8.226 -0.602 RESID 31 (T): N 111.012 111.012 113.820 -2.808 RESID 31 (T): HA 4.786 4.786 5.087 -0.301 RESID 31 (T): C 176.588 176.588 176.063 0.525 RESID 31 (T): CA 59.943 59.943 59.966 -0.023 RESID 31 (T): CB 70.983 70.983 71.307 -0.324 RESID 31 (T): H 8.215 8.215 8.134 0.081 RESID 32 (V): N 123.255 123.255 126.737 -3.482 RESID 32 (V): HA 3.225 3.225 3.352 -0.127 RESID 32 (V): C 177.968 177.968 177.014 0.954 RESID 32 (V): CA 65.999 65.999 66.790 -0.791 RESID 32 (V): CB 30.713 30.713 31.075 -0.362 RESID 32 (V): H 8.297 8.297 8.617 -0.320 RESID 33 (A): N 122.978 122.978 122.957 0.021 RESID 33 (A): HA 3.882 3.882 3.805 0.077 RESID 33 (A): C 180.224 180.224 179.842 0.382 RESID 33 (A): CA 56.008 56.008 55.691 0.317 RESID 33 (A): CB 18.111 18.111 17.948 0.163 RESID 33 (A): H 9.131 9.131 8.764 0.367 RESID 34 (S): N 115.295 115.295 115.994 -0.699 RESID 34 (S): HA 4.293 4.293 4.093 0.200 RESID 34 (S): C 177.116 177.116 176.500 0.616 RESID 34 (S): CA 62.234 62.234 61.441 0.793 RESID 34 (S): CB 63.411 63.411 62.845 0.566 RESID 34 (S): H 7.871 7.871 8.102 -0.231 RESID 35 (L): N 128.157 128.157 123.607 4.550 RESID 35 (L): HA 3.993 3.993 4.042 -0.049 RESID 35 (L): C 177.717 177.717 177.567 0.150 RESID 35 (L): CA 58.471 58.471 57.556 0.915 RESID 35 (L): CB 42.070 42.070 41.471 0.599 RESID 35 (L): H 8.162 8.162 8.396 -0.234 RESID 36 (K): N 117.875 117.875 119.346 -1.471 RESID 36 (K): HA 5.033 5.033 3.638 1.395 RESID 36 (K): C 181.061 181.061 178.801 2.260 RESID 36 (K): CA 58.738 58.738 59.276 -0.538 RESID 36 (K): CB 34.115 34.115 31.478 2.637 RESID 36 (K): H 8.632 8.632 8.350 0.282 RESID 37 (D): N 119.795 119.795 119.985 -0.190 RESID 37 (D): HA 4.648 4.648 4.538 0.110 RESID 37 (D): C 178.132 178.132 178.858 -0.726 RESID 37 (D): CA 57.836 57.836 57.282 0.554 RESID 37 (D): CB 40.913 40.913 40.581 0.331 RESID 37 (D): H 7.717 7.717 7.906 -0.189 RESID 38 (M): N 121.795 121.795 118.707 3.088 RESID 38 (M): HA 4.155 4.155 4.089 0.066 RESID 38 (M): C 178.173 178.173 178.540 -0.367 RESID 38 (M): CA 59.353 59.353 59.566 -0.213 RESID 38 (M): CB 33.482 33.482 32.316 1.166 RESID 38 (M): H 8.140 8.140 8.383 -0.243 RESID 39 (V): N 117.909 117.909 119.947 -2.038 RESID 39 (V): HA 4.004 4.004 3.913 0.091 RESID 39 (V): C 178.553 178.553 177.816 0.737 RESID 39 (V): CA 66.942 66.942 67.637 -0.695 RESID 39 (V): CB 31.586 31.586 31.026 0.560 RESID 39 (V): H 8.572 8.572 7.852 0.720 RESID 40 (F): N 123.823 123.823 120.198 3.625 RESID 40 (F): HA 4.557 4.557 4.426 0.131 RESID 40 (F): C 178.491 178.491 177.177 1.314 RESID 40 (F): CA 60.294 60.294 61.441 -1.147 RESID 40 (F): CB 38.633 38.633 39.024 -0.391 RESID 40 (F): H 8.707 8.707 7.497 1.210 RESID 41 (L): N 121.596 121.596 119.112 2.484 RESID 41 (L): HA 3.604 3.604 3.640 -0.036 RESID 41 (L): C 178.955 178.955 178.442 0.513 RESID 41 (L): CA 58.016 58.016 57.518 0.498 RESID 41 (L): CB 41.634 41.634 41.613 0.021 RESID 41 (L): H 8.159 8.159 8.395 -0.236 RESID 42 (D): N 116.260 116.260 118.612 -2.352 RESID 42 (D): HA 4.382 4.382 4.277 0.105 RESID 42 (D): C 177.471 177.471 177.623 -0.152 RESID 42 (D): CA 56.430 56.430 56.485 -0.055 RESID 42 (D): CB 41.607 41.607 41.139 0.468 RESID 42 (D): H 8.026 8.026 8.512 -0.486 RESID 43 (Y): N 114.787 114.787 115.245 -0.458 RESID 43 (Y): HA 4.225 4.225 4.648 -0.423 RESID 43 (Y): C 176.379 176.379 176.168 0.211 RESID 43 (Y): CA 58.827 58.827 58.738 0.089 RESID 43 (Y): CB 39.759 39.759 39.300 0.459 RESID 43 (Y): H 8.282 8.282 8.265 0.017 RESID 44 (G): N 107.866 107.866 107.150 0.716 RESID 44 (G): C 174.338 174.338 175.001 -0.663 RESID 44 (G): CA 45.762 45.762 45.294 0.468 RESID 44 (G): H 7.826 7.826 7.736 0.090 RESID 45 (F): N 119.343 119.343 121.875 -2.532 RESID 45 (F): HA 5.388 5.388 4.510 0.878 RESID 45 (F): C 172.635 172.635 174.520 -1.885 RESID 45 (F): CA 51.988 51.988 55.566 -3.578 RESID 45 (F): CB 37.800 37.800 38.029 -0.229 RESID 45 (F): H 6.212 6.212 7.823 -1.611 RESID 46 (P): HA 4.212 4.212 4.813 -0.601 RESID 47 (P): HA 4.176 4.176 4.243 -0.067 RESID 47 (P): C 178.700 178.700 177.806 0.894 RESID 47 (P): CA 66.726 66.726 65.097 1.629 RESID 47 (P): CB 32.743 32.743 31.403 1.340 RESID 48 (V): N 111.371 111.371 117.104 -5.733 RESID 48 (V): HA 4.082 4.082 3.870 0.212 RESID 48 (V): C 175.948 175.948 177.034 -1.086 RESID 48 (V): CA 63.796 63.796 65.241 -1.445 RESID 48 (V): CB 31.501 31.501 31.552 -0.051 RESID 48 (V): H 7.862 7.862 7.862 -0.000 RESID 49 (L): N 117.787 117.787 119.246 -1.459 RESID 49 (L): HA 4.517 4.517 4.252 0.265 RESID 49 (L): C 175.490 175.490 178.175 -2.685 RESID 49 (L): CA 53.901 53.901 56.996 -3.095 RESID 49 (L): CB 40.992 40.992 42.420 -1.428 RESID 49 (L): H 7.648 7.648 7.307 0.341 RESID 50 (Q): N 117.064 117.064 118.980 -1.916 RESID 50 (Q): HA 4.170 4.170 4.267 -0.097 RESID 50 (Q): CA 56.010 56.010 56.129 -0.119 RESID 50 (Q): CB 31.370 31.370 27.593 3.777 RESID 50 (Q): H 7.376 7.376 8.415 -1.039 RESID 52 (W): HA 4.353 4.353 5.193 -0.840 RESID 52 (W): C 174.868 174.868 176.441 -1.573 RESID 52 (W): CA 56.727 56.727 57.456 -0.729 RESID 52 (W): CB 28.934 28.934 30.480 -1.546 RESID 53 (V): N 126.326 126.326 125.164 1.162 RESID 53 (V): HA 3.677 3.677 4.575 -0.898 RESID 53 (V): C 173.943 173.943 174.231 -0.288 RESID 53 (V): CA 57.070 57.070 61.533 -4.463 RESID 53 (V): CB 34.037 34.037 34.964 -0.927 RESID 53 (V): H 8.525 8.525 9.585 -1.060 RESID 54 (I): N 122.310 122.310 123.540 -1.230 RESID 54 (I): HA 4.654 4.654 4.332 0.322 RESID 54 (I): CA 60.762 60.762 60.138 0.624 RESID 54 (I): CB 41.000 41.000 41.032 -0.032 RESID 54 (I): H 8.006 8.006 8.513 -0.507 RESID 55 (G): C 175.471 175.471 175.274 0.197 RESID 55 (G): CA 48.013 48.013 46.907 1.106 RESID 56 (Q): N 111.690 111.690 117.583 -5.893 RESID 56 (Q): HA 3.927 3.927 4.520 -0.593 RESID 56 (Q): C 175.683 175.683 175.634 0.049 RESID 56 (Q): CA 57.041 57.041 55.088 1.953 RESID 56 (Q): CB 28.691 28.691 28.475 0.216 RESID 56 (Q): H 8.972 8.972 8.444 0.528 RESID 57 (R): N 120.629 120.629 119.201 1.428 RESID 57 (R): HA 4.506 4.506 4.404 0.102 RESID 57 (R): C 175.232 175.232 175.228 0.004 RESID 57 (R): CA 55.676 55.676 56.358 -0.682 RESID 57 (R): CB 29.239 29.239 30.973 -1.734 RESID 57 (R): H 8.505 8.505 7.439 1.066 RESID 58 (L): N 114.814 114.814 120.104 -5.290 RESID 58 (L): HA 3.767 3.767 4.696 -0.929 RESID 58 (L): H 8.371 8.371 8.234 0.137 RESID 59 (A): N 115.826 115.826 124.522 -8.696 RESID 59 (A): HA 4.302 4.302 4.243 0.059 RESID 59 (A): CA 52.526 52.526 53.021 -0.495 RESID 59 (A): CB 18.074 18.074 17.224 0.850 RESID 59 (A): H 7.955 7.955 8.714 -0.759 RESID 60 (R): N 115.166 115.166 119.895 -4.729 RESID 60 (R): HA 4.507 4.507 4.614 -0.107 RESID 60 (R): C 178.429 178.429 175.796 2.633 RESID 60 (R): CA 55.323 55.323 55.541 -0.218 RESID 60 (R): CB 29.089 29.089 31.669 -2.580 RESID 60 (R): H 7.917 7.917 8.096 -0.179 RESID 61 (D): N 119.389 119.389 126.516 -7.127 RESID 61 (D): HA 4.214 4.214 4.345 -0.131 RESID 61 (D): C 176.880 176.880 177.461 -0.581 RESID 61 (D): CA 57.979 57.979 57.294 0.685 RESID 61 (D): CB 41.514 41.514 40.659 0.855 RESID 61 (D): H 8.309 8.309 8.889 -0.580 RESID 62 (Q): N 113.090 113.090 115.109 -2.019 RESID 62 (Q): HA 4.465 4.465 4.177 0.288 RESID 62 (Q): C 176.397 176.397 176.429 -0.032 RESID 62 (Q): CA 56.350 56.350 56.325 0.025 RESID 62 (Q): CB 28.096 28.096 28.238 -0.142 RESID 62 (Q): H 8.611 8.611 8.221 0.390 RESID 63 (E): N 119.851 119.851 119.575 0.276 RESID 63 (E): HA 4.557 4.557 4.353 0.204 RESID 63 (E): C 176.236 176.236 177.103 -0.867 RESID 63 (E): CA 55.369 55.369 55.530 -0.161 RESID 63 (E): CB 31.040 31.040 31.035 0.005 RESID 63 (E): H 7.885 7.885 7.564 0.321 RESID 64 (T): N 108.125 108.125 115.782 -7.657 RESID 64 (T): HA 4.988 4.988 4.823 0.165 RESID 64 (T): C 178.372 178.372 176.632 1.740 RESID 64 (T): CA 59.940 59.940 62.150 -2.210 RESID 64 (T): CB 71.802 71.802 69.514 2.288 RESID 64 (T): H 8.368 8.368 8.200 0.168 RESID 65 (L): N 122.800 122.800 124.654 -1.854 RESID 65 (L): HA 3.943 3.943 4.027 -0.084 RESID 65 (L): C 180.730 180.730 179.081 1.649 RESID 65 (L): CA 58.964 58.964 58.207 0.757 RESID 65 (L): CB 39.337 39.337 41.419 -2.082 RESID 65 (L): H 8.679 8.679 9.314 -0.635 RESID 66 (H): N 121.587 121.587 118.415 3.172 RESID 66 (H): HA 4.392 4.392 4.357 0.035 RESID 66 (H): C 179.970 179.970 177.869 2.101 RESID 66 (H): CA 60.281 60.281 59.320 0.961 RESID 66 (H): CB 30.891 30.891 29.429 1.462 RESID 66 (H): H 9.432 9.432 9.020 0.412 RESID 67 (S): N 117.711 117.711 115.625 2.086 RESID 67 (S): HA 4.226 4.226 4.317 -0.091 RESID 67 (S): C 175.051 175.051 175.370 -0.319 RESID 67 (S): CA 61.625 61.625 61.090 0.535 RESID 67 (S): CB 62.901 62.901 63.308 -0.407 RESID 67 (S): H 8.211 8.211 7.824 0.387 RESID 68 (H): N 119.139 119.139 117.742 1.397 RESID 68 (H): HA 4.658 4.658 4.947 -0.289 RESID 68 (H): C 174.308 174.308 175.955 -1.647 RESID 68 (H): CA 56.928 56.928 55.554 1.374 RESID 68 (H): CB 30.638 30.638 30.110 0.528 RESID 68 (H): H 7.607 7.607 7.758 -0.151 RESID 69 (G): N 106.147 106.147 108.524 -2.377 RESID 69 (G): C 173.849 173.849 173.985 -0.136 RESID 69 (G): CA 45.692 45.692 44.774 0.918 RESID 69 (G): H 7.894 7.894 8.111 -0.217 RESID 70 (V): N 121.814 121.814 121.170 0.644 RESID 70 (V): HA 3.980 3.980 3.509 0.471 RESID 70 (V): C 174.721 174.721 176.068 -1.347 RESID 70 (V): CA 63.533 63.533 63.132 0.401 RESID 70 (V): CB 30.386 30.386 29.506 0.880 RESID 70 (V): H 7.384 7.384 6.956 0.428 RESID 71 (R): N 123.713 123.713 124.558 -0.845 RESID 71 (R): HA 4.575 4.575 3.604 0.971 RESID 71 (R): C 175.249 175.249 176.354 -1.105 RESID 71 (R): CA 56.102 56.102 57.987 -1.885 RESID 71 (R): CB 35.020 35.020 30.833 4.187 RESID 71 (R): H 9.319 9.319 8.137 1.182 RESID 72 (Q): N 119.592 119.592 113.701 5.891 RESID 72 (Q): HA 4.832 4.832 4.402 0.430 RESID 72 (Q): C 173.470 173.470 174.116 -0.646 RESID 72 (Q): CA 54.329 54.329 53.930 0.399 RESID 72 (Q): CB 32.503 32.503 33.074 -0.571 RESID 72 (Q): H 8.935 8.935 7.951 0.984 RESID 73 (N): N 118.123 118.123 117.642 0.481 RESID 73 (N): HA 4.862 4.862 4.403 0.459 RESID 73 (N): C 177.428 177.428 176.335 1.093 RESID 73 (N): CA 54.541 54.541 54.040 0.501 RESID 73 (N): CB 38.640 38.640 38.727 -0.087 RESID 73 (N): H 8.744 8.744 8.650 0.094 RESID 74 (G): N 111.694 111.694 108.566 3.128 RESID 74 (G): C 174.666 174.666 173.483 1.183 RESID 74 (G): CA 45.472 45.472 44.553 0.919 RESID 74 (G): H 9.779 9.779 7.805 1.974 RESID 75 (D): N 122.267 122.267 120.459 1.808 RESID 75 (D): HA 4.884 4.884 4.575 0.309 RESID 75 (D): C 173.996 173.996 174.235 -0.239 RESID 75 (D): CA 56.140 56.140 53.802 2.338 RESID 75 (D): CB 41.715 41.715 42.169 -0.454 RESID 75 (D): H 7.923 7.923 7.269 0.653 RESID 76 (S): N 111.974 111.974 115.880 -3.906 RESID 76 (S): HA 5.922 5.922 5.483 0.439 RESID 76 (S): C 174.149 174.149 172.795 1.354 RESID 76 (S): CA 57.643 57.643 56.354 1.289 RESID 76 (S): CB 67.833 67.833 65.875 1.958 RESID 76 (S): H 8.229 8.229 8.404 -0.175 RESID 77 (A): N 121.293 121.293 124.748 -3.455 RESID 77 (A): HA 4.801 4.801 4.623 0.178 RESID 77 (A): C 173.571 173.571 174.623 -1.052 RESID 77 (A): CA 51.411 51.411 50.630 0.781 RESID 77 (A): CB 24.258 24.258 22.312 1.946 RESID 77 (A): H 8.672 8.672 9.094 -0.422 RESID 78 (Y): N 119.415 119.415 119.989 -0.574 RESID 78 (Y): HA 4.735 4.735 5.153 -0.418 RESID 78 (Y): C 172.382 172.382 173.433 -1.051 RESID 78 (Y): CA 57.602 57.602 56.605 0.997 RESID 78 (Y): CB 41.018 41.018 41.739 -0.721 RESID 78 (Y): H 8.521 8.521 8.530 -0.009 RESID 79 (L): N 125.101 125.101 127.567 -2.466 RESID 79 (L): HA 4.030 4.030 4.980 -0.950 RESID 79 (L): C 173.140 173.140 174.403 -1.263 RESID 79 (L): CA 52.541 52.541 53.189 -0.648 RESID 79 (L): CB 42.280 42.280 44.849 -2.569 RESID 79 (L): H 8.218 8.218 9.090 -0.872 RESID 80 (Y): N 126.713 126.713 126.232 0.481 RESID 80 (Y): CA 56.561 56.561 56.295 0.266 RESID 80 (Y): CB 37.303 37.303 41.320 -4.017 RESID 80 (Y): H 9.016 9.016 9.475 -0.459 RESID 81 (L): HA 4.982 4.982 5.129 -0.147 RESID 81 (L): CA 52.500 52.500 53.533 -1.034 RESID 81 (L): CB 41.961 41.961 43.928 -1.967 RESID 82 (L): N 124.459 124.459 124.638 -0.179 RESID 82 (L): HA 4.354 4.354 4.509 -0.155 RESID 82 (L): C 176.500 176.500 177.055 -0.555 RESID 82 (L): CA 53.904 53.904 53.054 0.850 RESID 82 (L): CB 42.758 42.758 42.692 0.066 RESID 82 (L): H 8.898 8.898 8.344 0.554 RESID 83 (S): N 113.203 113.203 115.416 -2.213 RESID 83 (S): HA 4.351 4.351 4.278 0.073 RESID 83 (S): C 174.662 174.662 174.382 0.280 RESID 83 (S): CA 58.099 58.099 59.218 -1.119 RESID 83 (S): CB 64.197 64.197 62.636 1.562 RESID 83 (S): H 8.277 8.277 8.470 -0.193 RESID 84 (A): N 126.171 126.171 129.007 -2.836 RESID 84 (A): HA 4.290 4.290 4.579 -0.289 RESID 84 (A): C 177.502 177.502 175.518 1.984 RESID 84 (A): CA 52.550 52.550 51.981 0.569 RESID 84 (A): CB 19.386 19.386 20.398 -1.012 RESID 84 (A): H 8.494 8.494 7.697 0.797 RESID 85 (R): N 119.720 119.720 119.691 0.029 RESID 85 (R): HA 4.269 4.269 4.581 -0.312 RESID 85 (R): C 175.930 175.930 175.006 0.924 RESID 85 (R): CA 56.146 56.146 54.608 1.538 RESID 85 (R): CB 30.844 30.844 32.869 -2.025 RESID 85 (R): H 8.338 8.338 8.502 -0.164 RESID 86 (N): N 119.902 119.902 120.065 -0.163 RESID 86 (N): HA 4.784 4.784 4.598 0.186 RESID 86 (N): C 175.451 175.451 174.893 0.558 RESID 86 (N): CA 53.418 53.418 53.837 -0.418 RESID 86 (N): CB 38.821 38.821 39.158 -0.337 RESID 86 (N): H 8.514 8.514 8.601 -0.087 RESID 87 (T): N 114.204 114.204 120.058 -5.854 RESID 87 (T): HA 4.306 4.306 4.364 -0.058 RESID 87 (T): C 174.492 174.492 175.902 -1.410 RESID 87 (T): CA 62.025 62.025 62.256 -0.231 RESID 87 (T): CB 69.679 69.679 69.452 0.227 RESID 87 (T): H 8.131 8.131 8.287 -0.156 RESID 88 (S): N 117.855 117.855 124.106 -6.251 RESID 88 (S): HA 4.498 4.498 4.340 0.158 RESID 88 (S): C 174.238 174.238 174.812 -0.574 RESID 88 (S): CA 58.503 58.503 59.712 -1.209 RESID 88 (S): CB 63.837 63.837 61.669 2.168 RESID 88 (S): H 8.310 8.310 8.915 -0.605 RESID 89 (L): N 124.161 124.161 119.156 5.005 RESID 89 (L): HA 4.376 4.376 4.432 -0.056 RESID 89 (L): C 176.159 176.159 176.936 -0.777 RESID 89 (L): CA 55.251 55.251 55.819 -0.568 RESID 89 (L): CB 42.462 42.462 42.234 0.228 RESID 89 (L): H 8.266 8.266 8.348 -0.082 N HA C CA CB H RESID 3 (T): ----- -0.086 0.139 1.102 0.067 ----- RESID 4 (Q): -1.486 0.008 -1.705 -0.060 0.794 0.008 RESID 5 (D): 0.457 0.179 0.125 0.189 0.005 -0.334 RESID 6 (I): 2.565 -0.019 0.121 -0.295 1.254 0.147 RESID 7 (R): 0.429 -0.278 -0.993 0.097 -1.730 0.005 RESID 8 (L): 5.520 -0.045 -0.245 0.408 1.302 0.157 RESID 9 (W): 3.343 -0.128 -0.110 3.737 1.142 0.484 RESID 10 (V): -0.669 0.250 -2.587 -0.601 2.322 0.437 RESID 11 (S): 2.881 -1.059 ----- 3.348 -0.848 -0.019 RESID 12 (V): -0.650 0.239 0.255 -0.259 -1.847 -0.786 RESID 13 (E): 1.663 0.115 ----- 0.552 1.230 -0.494 RESID 14 (D): 3.588 0.055 0.338 -0.206 -1.887 1.586 RESID 15 (A): -9.014 0.073 -0.160 -0.508 -0.688 -0.337 RESID 16 (Q): 0.911 0.138 -1.054 0.225 -0.034 0.337 RESID 17 (M): -0.073 -0.058 ----- 1.171 -0.056 -0.035 RESID 18 (H): ----- -0.174 -0.840 1.011 ----- ----- RESID 19 (T): 6.294 0.641 1.145 -0.875 1.524 0.921 RESID 20 (V): -5.437 0.057 -0.982 0.381 -0.434 -0.311 RESID 21 (T): -2.265 0.070 1.566 -0.655 0.657 0.052 RESID 22 (I): 1.153 0.335 -0.306 0.800 1.321 0.122 RESID 23 (W): -3.571 0.073 0.775 0.065 0.616 -0.203 RESID 24 (L): -0.514 -0.085 -0.187 -0.741 0.859 -0.302 RESID 25 (T): -0.024 -0.323 0.300 1.088 -1.046 0.310 RESID 26 (V): -3.510 0.171 -0.280 -1.046 0.741 -0.176 RESID 27 (R): -1.572 0.321 1.193 -0.330 3.323 -1.029 RESID 28 (P): ----- -0.062 -1.801 -0.565 0.340 ----- RESID 29 (D): -1.366 0.029 0.135 -0.421 -0.259 -0.451 RESID 30 (M): -0.547 -0.131 -0.066 0.676 1.363 -0.602 RESID 31 (T): -2.808 -0.301 0.525 -0.023 -0.324 0.081 RESID 32 (V): -3.482 -0.127 0.954 -0.791 -0.362 -0.320 RESID 33 (A): 0.021 0.077 0.382 0.317 0.163 0.367 RESID 34 (S): -0.699 0.200 0.616 0.793 0.566 -0.231 RESID 35 (L): 4.550 -0.049 0.150 0.915 0.599 -0.234 RESID 36 (K): -1.471 1.395 2.260 -0.538 2.637 0.282 RESID 37 (D): -0.190 0.110 -0.726 0.554 0.331 -0.189 RESID 38 (M): 3.088 0.066 -0.367 -0.213 1.166 -0.243 RESID 39 (V): -2.038 0.091 0.737 -0.695 0.560 0.720 RESID 40 (F): 3.625 0.131 1.314 -1.147 -0.391 1.210 RESID 41 (L): 2.484 -0.036 0.513 0.498 0.021 -0.236 RESID 42 (D): -2.352 0.105 -0.152 -0.055 0.468 -0.486 RESID 43 (Y): -0.458 -0.423 0.211 0.089 0.459 0.017 RESID 44 (G): 0.716 ----- -0.663 0.468 ----- 0.090 RESID 45 (F): -2.532 0.878 -1.885 -3.578 -0.229 -1.611 RESID 46 (P): ----- -0.601 ----- ----- ----- ----- RESID 47 (P): ----- -0.067 0.894 1.629 1.340 ----- RESID 48 (V): -5.733 0.212 -1.086 -1.445 -0.051 -0.000 RESID 49 (L): -1.459 0.265 -2.685 -3.095 -1.428 0.341 RESID 50 (Q): -1.916 -0.097 ----- -0.119 3.777 -1.039 RESID 52 (W): ----- -0.840 -1.573 -0.729 -1.546 ----- RESID 53 (V): 1.162 -0.898 -0.288 -4.463 -0.927 -1.060 RESID 54 (I): -1.230 0.322 ----- 0.624 -0.032 -0.507 RESID 55 (G): ----- ----- 0.197 1.106 ----- ----- RESID 56 (Q): -5.893 -0.593 0.049 1.953 0.216 0.528 RESID 57 (R): 1.428 0.102 0.004 -0.682 -1.734 1.066 RESID 58 (L): -5.290 -0.929 ----- ----- ----- 0.137 RESID 59 (A): -8.696 0.059 ----- -0.495 0.850 -0.759 RESID 60 (R): -4.729 -0.107 2.633 -0.218 -2.580 -0.179 RESID 61 (D): -7.127 -0.131 -0.581 0.685 0.855 -0.580 RESID 62 (Q): -2.019 0.288 -0.032 0.025 -0.142 0.390 RESID 63 (E): 0.276 0.204 -0.867 -0.161 0.005 0.321 RESID 64 (T): -7.657 0.165 1.740 -2.210 2.288 0.168 RESID 65 (L): -1.854 -0.084 1.649 0.757 -2.082 -0.635 RESID 66 (H): 3.172 0.035 2.101 0.961 1.462 0.412 RESID 67 (S): 2.086 -0.091 -0.319 0.535 -0.407 0.387 RESID 68 (H): 1.397 -0.289 -1.647 1.374 0.528 -0.151 RESID 69 (G): -2.377 ----- -0.136 0.918 ----- -0.217 RESID 70 (V): 0.644 0.471 -1.347 0.401 0.880 0.428 RESID 71 (R): -0.845 0.971 -1.105 -1.885 4.187 1.182 RESID 72 (Q): 5.891 0.430 -0.646 0.399 -0.571 0.984 RESID 73 (N): 0.481 0.459 1.093 0.501 -0.087 0.094 RESID 74 (G): 3.128 ----- 1.183 0.919 ----- 1.974 RESID 75 (D): 1.808 0.309 -0.239 2.338 -0.454 0.653 RESID 76 (S): -3.906 0.439 1.354 1.289 1.958 -0.175 RESID 77 (A): -3.455 0.178 -1.052 0.781 1.946 -0.422 RESID 78 (Y): -0.574 -0.418 -1.051 0.997 -0.721 -0.009 RESID 79 (L): -2.466 -0.950 -1.263 -0.648 -2.569 -0.872 RESID 80 (Y): 0.481 ----- ----- 0.266 -4.017 -0.459 RESID 81 (L): ----- -0.147 ----- -1.034 -1.967 ----- RESID 82 (L): -0.179 -0.155 -0.555 0.850 0.066 0.554 RESID 83 (S): -2.213 0.073 0.280 -1.119 1.562 -0.193 RESID 84 (A): -2.836 -0.289 1.984 0.569 -1.012 0.797 RESID 85 (R): 0.029 -0.312 0.924 1.538 -2.025 -0.164 RESID 86 (N): -0.163 0.186 0.558 -0.418 -0.337 -0.087 RESID 87 (T): -5.854 -0.058 -1.410 -0.231 0.227 -0.156 RESID 88 (S): -6.251 0.158 -0.574 -1.209 2.168 -0.605 RESID 89 (L): 5.005 -0.056 -0.777 -0.568 0.228 -0.082 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 78 Average Difference: 0.784 +/- 3.307 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 90 Average Difference: -0.043 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 76 Average Difference: 0.052 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 85 Average Difference: -0.043 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 80 Average Difference: -0.208 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 78 Average Difference: -0.010 +/- 0.602 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.326 0.128 RESID 2 (P): CA 62.487 62.487 64.990 -2.503 RESID 2 (P): CB 32.601 32.601 31.541 1.060 RESID 3 (T): HA 4.371 4.371 4.062 0.309 RESID 3 (T): C 173.814 173.814 175.282 -1.468 RESID 3 (T): CA 62.259 62.259 63.461 -1.202 RESID 3 (T): CB 69.831 69.831 68.492 1.339 RESID 4 (Q): N 122.555 122.555 121.481 1.074 RESID 4 (Q): HA 4.387 4.387 4.356 0.031 RESID 4 (Q): C 174.673 174.673 175.365 -0.692 RESID 4 (Q): CA 55.794 55.794 56.047 -0.253 RESID 4 (Q): CB 30.059 30.059 29.662 0.397 RESID 4 (Q): H 8.496 8.496 7.953 0.543 RESID 5 (D): N 120.261 120.261 119.766 0.495 RESID 5 (D): HA 4.838 4.838 4.730 0.108 RESID 5 (D): C 176.245 176.245 176.272 -0.027 RESID 5 (D): CA 54.537 54.537 53.753 0.784 RESID 5 (D): CB 41.754 41.754 41.974 -0.220 RESID 5 (D): H 7.927 7.927 8.218 -0.291 RESID 6 (I): N 118.229 118.229 115.242 2.987 RESID 6 (I): HA 4.675 4.675 4.742 -0.067 RESID 6 (I): C 174.352 174.352 174.362 -0.010 RESID 6 (I): CA 59.262 59.262 59.095 0.167 RESID 6 (I): CB 42.503 42.503 41.639 0.864 RESID 6 (I): H 9.113 9.113 9.102 0.011 RESID 7 (R): N 123.019 123.019 122.352 0.667 RESID 7 (R): HA 5.082 5.082 5.310 -0.228 RESID 7 (R): C 173.889 173.889 175.062 -1.173 RESID 7 (R): CA 54.860 54.860 55.322 -0.462 RESID 7 (R): CB 30.423 30.423 31.738 -1.315 RESID 7 (R): H 8.704 8.704 8.706 -0.002 RESID 8 (L): N 130.483 130.483 125.366 5.117 RESID 8 (L): HA 4.742 4.742 4.464 0.278 RESID 8 (L): C 174.510 174.510 174.521 -0.011 RESID 8 (L): CA 53.539 53.539 53.141 0.398 RESID 8 (L): CB 47.099 47.099 45.739 1.360 RESID 8 (L): H 9.566 9.566 9.421 0.145 RESID 9 (W): N 130.399 130.399 126.362 4.037 RESID 9 (W): HA 5.181 5.181 5.464 -0.283 RESID 9 (W): C 175.670 175.670 175.514 0.156 RESID 9 (W): CA 57.128 57.128 53.697 3.431 RESID 9 (W): CB 30.960 30.960 30.843 0.117 RESID 9 (W): H 8.821 8.821 7.862 0.959 RESID 10 (V): N 125.037 125.037 122.726 2.311 RESID 10 (V): HA 4.604 4.604 4.724 -0.120 RESID 10 (V): C 173.167 173.167 175.175 -2.008 RESID 10 (V): CA 60.422 60.422 60.418 0.004 RESID 10 (V): CB 34.287 34.287 34.611 -0.324 RESID 10 (V): H 9.731 9.731 9.153 0.578 RESID 11 (S): N 126.607 126.607 123.664 2.943 RESID 11 (S): HA 3.758 3.758 4.631 -0.873 RESID 11 (S): CA 62.299 62.299 58.340 3.959 RESID 11 (S): CB 62.682 62.682 63.195 -0.513 RESID 11 (S): H 9.211 9.211 9.158 0.053 RESID 12 (V): N 125.021 125.021 127.006 -1.985 RESID 12 (V): HA 4.517 4.517 4.658 -0.141 RESID 12 (V): C 174.817 174.817 175.194 -0.377 RESID 12 (V): CA 60.614 60.614 60.460 0.154 RESID 12 (V): CB 32.316 32.316 32.429 -0.113 RESID 12 (V): H 8.465 8.465 9.204 -0.739 RESID 13 (E): N 129.436 129.436 127.178 2.258 RESID 13 (E): HA 4.972 4.972 5.333 -0.361 RESID 13 (E): CA 54.600 54.600 54.354 0.246 RESID 13 (E): CB 32.428 32.428 34.102 -1.674 RESID 13 (E): H 8.650 8.650 9.224 -0.574 RESID 14 (D): N 129.228 129.228 122.694 6.534 RESID 14 (D): HA 4.648 4.648 4.855 -0.207 RESID 14 (D): C 177.187 177.187 177.127 0.060 RESID 14 (D): CA 52.532 52.532 51.761 0.771 RESID 14 (D): CB 41.526 41.526 43.553 -2.027 RESID 14 (D): H 10.531 10.531 8.775 1.756 RESID 15 (A): N 118.952 118.952 125.616 -6.664 RESID 15 (A): HA 4.228 4.228 4.202 0.026 RESID 15 (A): C 178.364 178.364 178.021 0.343 RESID 15 (A): CA 54.174 54.174 54.567 -0.393 RESID 15 (A): CB 18.177 18.177 18.959 -0.782 RESID 15 (A): H 8.382 8.382 8.197 0.185 RESID 16 (Q): N 116.834 116.834 116.005 0.829 RESID 16 (Q): HA 4.334 4.334 4.281 0.053 RESID 16 (Q): C 174.890 174.890 175.640 -0.750 RESID 16 (Q): CA 55.586 55.586 55.040 0.546 RESID 16 (Q): CB 28.352 28.352 29.138 -0.786 RESID 16 (Q): H 8.142 8.142 8.463 -0.321 RESID 17 (M): N 112.753 112.753 113.918 -1.165 RESID 17 (M): HA 3.909 3.909 4.100 -0.191 RESID 17 (M): CA 57.314 57.314 56.144 1.171 RESID 17 (M): CB 29.175 29.175 30.169 -0.995 RESID 17 (M): H 8.247 8.247 7.993 0.254 RESID 18 (H): HA 4.390 4.390 4.577 -0.187 RESID 18 (H): C 173.239 173.239 174.803 -1.564 RESID 18 (H): CA 56.570 56.570 56.197 0.373 RESID 19 (T): N 129.632 129.632 122.339 7.293 RESID 19 (T): HA 5.545 5.545 5.220 0.325 RESID 19 (T): C 174.341 174.341 173.998 0.343 RESID 19 (T): CA 60.832 60.832 61.759 -0.927 RESID 19 (T): CB 71.028 71.028 69.293 1.735 RESID 19 (T): H 9.109 9.109 8.414 0.695 RESID 20 (V): N 121.665 121.665 127.133 -5.468 RESID 20 (V): HA 4.501 4.501 4.528 -0.027 RESID 20 (V): C 173.602 173.602 174.751 -1.149 RESID 20 (V): CA 60.248 60.248 60.161 0.087 RESID 20 (V): CB 35.361 35.361 36.167 -0.806 RESID 20 (V): H 8.558 8.558 9.146 -0.588 RESID 21 (T): N 116.545 116.545 120.675 -4.130 RESID 21 (T): HA 5.091 5.091 5.106 -0.015 RESID 21 (T): C 174.320 174.320 173.464 0.856 RESID 21 (T): CA 60.221 60.221 61.518 -1.297 RESID 21 (T): CB 70.340 70.340 69.040 1.300 RESID 21 (T): H 8.095 8.095 8.227 -0.132 RESID 22 (I): N 120.515 120.515 120.101 0.414 RESID 22 (I): HA 4.565 4.565 4.331 0.234 RESID 22 (I): C 172.820 172.820 173.061 -0.241 RESID 22 (I): CA 59.696 59.696 59.044 0.652 RESID 22 (I): CB 42.401 42.401 41.022 1.379 RESID 22 (I): H 8.785 8.785 8.578 0.207 RESID 23 (W): N 119.389 119.389 123.426 -4.037 RESID 23 (W): HA 5.556 5.556 5.466 0.090 RESID 23 (W): C 176.322 176.322 175.535 0.787 RESID 23 (W): CA 55.849 55.849 55.794 0.055 RESID 23 (W): CB 31.442 31.442 30.643 0.799 RESID 23 (W): H 8.222 8.222 8.332 -0.110 RESID 24 (L): N 122.032 122.032 123.557 -1.525 RESID 24 (L): HA 4.970 4.970 5.032 -0.062 RESID 24 (L): C 176.063 176.063 176.340 -0.277 RESID 24 (L): CA 52.922 52.922 53.649 -0.727 RESID 24 (L): CB 46.630 46.630 45.118 1.512 RESID 24 (L): H 9.252 9.252 9.646 -0.394 RESID 25 (T): N 120.424 120.424 119.663 0.761 RESID 25 (T): HA 5.075 5.075 5.356 -0.281 RESID 25 (T): C 174.406 174.406 174.744 -0.338 RESID 25 (T): CA 62.746 62.746 61.716 1.030 RESID 25 (T): CB 68.515 68.515 68.969 -0.454 RESID 25 (T): H 8.872 8.872 8.611 0.261 RESID 26 (V): N 118.229 118.229 119.784 -1.555 RESID 26 (V): HA 4.737 4.737 4.872 -0.135 RESID 26 (V): C 173.368 173.368 173.405 -0.037 RESID 26 (V): CA 58.056 58.056 58.905 -0.849 RESID 26 (V): CB 35.815 35.815 35.429 0.386 RESID 26 (V): H 9.122 9.122 9.214 -0.092 RESID 27 (R): N 116.527 116.527 116.554 -0.027 RESID 27 (R): HA 5.149 5.149 4.921 0.228 RESID 27 (R): C 176.077 176.077 174.240 1.837 RESID 27 (R): CA 52.857 52.857 53.226 -0.369 RESID 27 (R): CB 32.823 32.823 30.349 2.474 RESID 27 (R): H 7.222 7.222 7.983 -0.761 RESID 28 (P): HA 4.151 4.151 4.239 -0.088 RESID 28 (P): C 175.257 175.257 177.473 -2.216 RESID 28 (P): CA 65.025 65.025 65.827 -0.802 RESID 28 (P): CB 32.056 32.056 31.725 0.331 RESID 29 (D): N 111.072 111.072 112.782 -1.710 RESID 29 (D): HA 4.553 4.553 4.474 0.079 RESID 29 (D): C 175.709 175.709 176.474 -0.765 RESID 29 (D): CA 53.505 53.505 54.264 -0.758 RESID 29 (D): CB 39.647 39.647 39.943 -0.296 RESID 29 (D): H 8.088 8.088 8.631 -0.543 RESID 30 (M): N 120.062 120.062 119.932 0.130 RESID 30 (M): HA 4.382 4.382 4.595 -0.213 RESID 30 (M): C 175.622 175.622 175.383 0.239 RESID 30 (M): CA 56.377 56.377 56.689 -0.312 RESID 30 (M): CB 34.624 34.624 34.507 0.117 RESID 30 (M): H 7.624 7.624 8.093 -0.469 RESID 31 (T): N 111.012 111.012 113.005 -1.993 RESID 31 (T): HA 4.786 4.786 5.043 -0.257 RESID 31 (T): C 176.588 176.588 175.856 0.732 RESID 31 (T): CA 59.943 59.943 59.781 0.163 RESID 31 (T): CB 70.983 70.983 71.201 -0.218 RESID 31 (T): H 8.215 8.215 8.746 -0.531 RESID 32 (V): N 123.255 123.255 125.891 -2.636 RESID 32 (V): HA 3.225 3.225 3.337 -0.112 RESID 32 (V): C 177.968 177.968 176.707 1.261 RESID 32 (V): CA 65.999 65.999 66.574 -0.575 RESID 32 (V): CB 30.713 30.713 31.275 -0.562 RESID 32 (V): H 8.297 8.297 8.337 -0.040 RESID 33 (A): N 122.978 122.978 122.319 0.659 RESID 33 (A): HA 3.882 3.882 3.811 0.071 RESID 33 (A): C 180.224 180.224 179.371 0.853 RESID 33 (A): CA 56.008 56.008 55.906 0.102 RESID 33 (A): CB 18.111 18.111 17.747 0.364 RESID 33 (A): H 9.131 9.131 8.861 0.270 RESID 34 (S): N 115.295 115.295 114.388 0.907 RESID 34 (S): HA 4.293 4.293 4.143 0.150 RESID 34 (S): C 177.116 177.116 176.481 0.635 RESID 34 (S): CA 62.234 62.234 61.054 1.179 RESID 34 (S): CB 63.411 63.411 62.339 1.073 RESID 34 (S): H 7.871 7.871 7.909 -0.038 RESID 35 (L): N 128.157 128.157 124.824 3.333 RESID 35 (L): HA 3.993 3.993 3.975 0.018 RESID 35 (L): C 177.717 177.717 177.916 -0.199 RESID 35 (L): CA 58.471 58.471 57.624 0.847 RESID 35 (L): CB 42.070 42.070 41.281 0.789 RESID 35 (L): H 8.162 8.162 8.268 -0.106 RESID 36 (K): N 117.875 117.875 119.910 -2.035 RESID 36 (K): HA 5.033 5.033 4.111 0.922 RESID 36 (K): C 181.061 181.061 179.061 2.000 RESID 36 (K): CA 58.738 58.738 59.821 -1.083 RESID 36 (K): CB 34.115 34.115 31.995 2.119 RESID 36 (K): H 8.632 8.632 8.471 0.161 RESID 37 (D): N 119.795 119.795 120.063 -0.268 RESID 37 (D): HA 4.648 4.648 4.547 0.101 RESID 37 (D): C 178.132 178.132 178.756 -0.624 RESID 37 (D): CA 57.836 57.836 57.448 0.388 RESID 37 (D): CB 40.913 40.913 40.867 0.046 RESID 37 (D): H 7.717 7.717 7.920 -0.203 RESID 38 (M): N 121.795 121.795 118.589 3.206 RESID 38 (M): HA 4.155 4.155 4.064 0.091 RESID 38 (M): C 178.173 178.173 178.740 -0.567 RESID 38 (M): CA 59.353 59.353 59.688 -0.335 RESID 38 (M): CB 33.482 33.482 32.552 0.930 RESID 38 (M): H 8.140 8.140 8.185 -0.045 RESID 39 (V): N 117.909 117.909 120.339 -2.430 RESID 39 (V): HA 4.004 4.004 3.862 0.142 RESID 39 (V): C 178.553 178.553 177.926 0.627 RESID 39 (V): CA 66.942 66.942 67.856 -0.914 RESID 39 (V): CB 31.586 31.586 31.498 0.088 RESID 39 (V): H 8.572 8.572 8.260 0.312 RESID 40 (F): N 123.823 123.823 121.260 2.563 RESID 40 (F): HA 4.557 4.557 4.536 0.021 RESID 40 (F): C 178.491 178.491 177.519 0.972 RESID 40 (F): CA 60.294 60.294 61.423 -1.129 RESID 40 (F): CB 38.633 38.633 39.012 -0.379 RESID 40 (F): H 8.707 8.707 8.112 0.595 RESID 41 (L): N 121.596 121.596 119.693 1.903 RESID 41 (L): HA 3.604 3.604 3.628 -0.024 RESID 41 (L): C 178.955 178.955 178.460 0.495 RESID 41 (L): CA 58.016 58.016 57.656 0.360 RESID 41 (L): CB 41.634 41.634 41.433 0.201 RESID 41 (L): H 8.159 8.159 8.754 -0.595 RESID 42 (D): N 116.260 116.260 118.652 -2.392 RESID 42 (D): HA 4.382 4.382 4.245 0.137 RESID 42 (D): C 177.471 177.471 177.258 0.213 RESID 42 (D): CA 56.430 56.430 56.272 0.158 RESID 42 (D): CB 41.607 41.607 41.271 0.336 RESID 42 (D): H 8.026 8.026 8.524 -0.498 RESID 43 (Y): N 114.787 114.787 115.442 -0.655 RESID 43 (Y): HA 4.225 4.225 4.573 -0.348 RESID 43 (Y): C 176.379 176.379 175.670 0.709 RESID 43 (Y): CA 58.827 58.827 57.636 1.191 RESID 43 (Y): CB 39.759 39.759 38.371 1.388 RESID 43 (Y): H 8.282 8.282 8.084 0.198 RESID 44 (G): N 107.866 107.866 109.001 -1.135 RESID 44 (G): C 174.338 174.338 175.094 -0.756 RESID 44 (G): CA 45.762 45.762 45.701 0.061 RESID 44 (G): H 7.826 7.826 7.689 0.137 RESID 45 (F): N 119.343 119.343 121.481 -2.138 RESID 45 (F): HA 5.388 5.388 4.747 0.641 RESID 45 (F): C 172.635 172.635 174.385 -1.750 RESID 45 (F): CA 51.988 51.988 54.380 -2.392 RESID 45 (F): CB 37.800 37.800 38.416 -0.616 RESID 45 (F): H 6.212 6.212 7.746 -1.534 RESID 46 (P): HA 4.212 4.212 4.605 -0.393 RESID 47 (P): HA 4.176 4.176 4.255 -0.079 RESID 47 (P): C 178.700 178.700 178.313 0.387 RESID 47 (P): CA 66.726 66.726 65.188 1.538 RESID 47 (P): CB 32.743 32.743 31.704 1.039 RESID 48 (V): N 111.371 111.371 116.561 -5.190 RESID 48 (V): HA 4.082 4.082 3.778 0.304 RESID 48 (V): C 175.948 175.948 177.052 -1.104 RESID 48 (V): CA 63.796 63.796 65.396 -1.600 RESID 48 (V): CB 31.501 31.501 31.954 -0.453 RESID 48 (V): H 7.862 7.862 7.673 0.190 RESID 49 (L): N 117.787 117.787 119.786 -1.999 RESID 49 (L): HA 4.517 4.517 4.158 0.359 RESID 49 (L): C 175.490 175.490 177.264 -1.774 RESID 49 (L): CA 53.901 53.901 56.468 -2.567 RESID 49 (L): CB 40.992 40.992 42.313 -1.321 RESID 49 (L): H 7.648 7.648 7.388 0.260 RESID 50 (Q): N 117.064 117.064 118.162 -1.098 RESID 50 (Q): HA 4.170 4.170 4.117 0.053 RESID 50 (Q): CA 56.010 56.010 57.221 -1.211 RESID 50 (Q): CB 31.370 31.370 28.745 2.625 RESID 50 (Q): H 7.376 7.376 7.926 -0.550 RESID 52 (W): HA 4.353 4.353 5.195 -0.842 RESID 52 (W): C 174.868 174.868 176.003 -1.135 RESID 52 (W): CA 56.727 56.727 57.281 -0.554 RESID 52 (W): CB 28.934 28.934 30.829 -1.895 RESID 53 (V): N 126.326 126.326 121.991 4.335 RESID 53 (V): HA 3.677 3.677 4.460 -0.783 RESID 53 (V): C 173.943 173.943 174.322 -0.379 RESID 53 (V): CA 57.070 57.070 61.355 -4.285 RESID 53 (V): CB 34.037 34.037 34.753 -0.716 RESID 53 (V): H 8.525 8.525 9.433 -0.908 RESID 54 (I): N 122.310 122.310 125.323 -3.013 RESID 54 (I): HA 4.654 4.654 4.494 0.160 RESID 54 (I): CA 60.762 60.762 59.877 0.885 RESID 54 (I): CB 41.000 41.000 40.974 0.026 RESID 54 (I): H 8.006 8.006 7.961 0.045 RESID 55 (G): C 175.471 175.471 175.893 -0.422 RESID 55 (G): CA 48.013 48.013 47.005 1.008 RESID 56 (Q): N 111.690 111.690 117.099 -5.409 RESID 56 (Q): HA 3.927 3.927 4.307 -0.380 RESID 56 (Q): C 175.683 175.683 175.473 0.210 RESID 56 (Q): CA 57.041 57.041 56.225 0.816 RESID 56 (Q): CB 28.691 28.691 29.399 -0.709 RESID 56 (Q): H 8.972 8.972 8.615 0.357 RESID 57 (R): N 120.629 120.629 118.526 2.103 RESID 57 (R): HA 4.506 4.506 4.488 0.018 RESID 57 (R): C 175.232 175.232 174.246 0.986 RESID 57 (R): CA 55.676 55.676 55.124 0.552 RESID 57 (R): CB 29.239 29.239 32.458 -3.219 RESID 57 (R): H 8.505 8.505 7.141 1.364 RESID 58 (L): N 114.814 114.814 124.103 -9.289 RESID 58 (L): HA 3.767 3.767 4.291 -0.524 RESID 58 (L): H 8.371 8.371 8.639 -0.268 RESID 59 (A): N 115.826 115.826 126.439 -10.613 RESID 59 (A): HA 4.302 4.302 4.323 -0.021 RESID 59 (A): CA 52.526 52.526 52.675 -0.149 RESID 59 (A): CB 18.074 18.074 17.481 0.593 RESID 59 (A): H 7.955 7.955 8.683 -0.728 RESID 60 (R): N 115.166 115.166 120.324 -5.158 RESID 60 (R): HA 4.507 4.507 4.461 0.046 RESID 60 (R): C 178.429 178.429 176.768 1.661 RESID 60 (R): CA 55.323 55.323 55.191 0.132 RESID 60 (R): CB 29.089 29.089 31.259 -2.170 RESID 60 (R): H 7.917 7.917 8.286 -0.369 RESID 61 (D): N 119.389 119.389 126.569 -7.180 RESID 61 (D): HA 4.214 4.214 4.351 -0.137 RESID 61 (D): C 176.880 176.880 177.476 -0.596 RESID 61 (D): CA 57.979 57.979 57.570 0.409 RESID 61 (D): CB 41.514 41.514 40.876 0.638 RESID 61 (D): H 8.309 8.309 8.964 -0.655 RESID 62 (Q): N 113.090 113.090 115.589 -2.499 RESID 62 (Q): HA 4.465 4.465 4.189 0.276 RESID 62 (Q): C 176.397 176.397 176.069 0.328 RESID 62 (Q): CA 56.350 56.350 56.684 -0.334 RESID 62 (Q): CB 28.096 28.096 28.784 -0.688 RESID 62 (Q): H 8.611 8.611 8.508 0.103 RESID 63 (E): N 119.851 119.851 119.826 0.025 RESID 63 (E): HA 4.557 4.557 4.350 0.207 RESID 63 (E): C 176.236 176.236 176.453 -0.217 RESID 63 (E): CA 55.369 55.369 55.605 -0.236 RESID 63 (E): CB 31.040 31.040 30.544 0.496 RESID 63 (E): H 7.885 7.885 7.322 0.563 RESID 64 (T): N 108.125 108.125 119.463 -11.338 RESID 64 (T): HA 4.988 4.988 4.366 0.622 RESID 64 (T): C 178.372 178.372 176.140 2.232 RESID 64 (T): CA 59.940 59.940 63.831 -3.891 RESID 64 (T): CB 71.802 71.802 69.424 2.378 RESID 64 (T): H 8.368 8.368 8.632 -0.264 RESID 65 (L): N 122.800 122.800 126.100 -3.300 RESID 65 (L): HA 3.943 3.943 3.961 -0.018 RESID 65 (L): C 180.730 180.730 178.670 2.060 RESID 65 (L): CA 58.964 58.964 58.284 0.680 RESID 65 (L): CB 39.337 39.337 41.354 -2.017 RESID 65 (L): H 8.679 8.679 9.494 -0.815 RESID 66 (H): N 121.587 121.587 119.995 1.592 RESID 66 (H): HA 4.392 4.392 4.360 0.032 RESID 66 (H): C 179.970 179.970 177.939 2.031 RESID 66 (H): CA 60.281 60.281 59.568 0.713 RESID 66 (H): CB 30.891 30.891 29.741 1.150 RESID 66 (H): H 9.432 9.432 9.221 0.211 RESID 67 (S): N 117.711 117.711 113.917 3.794 RESID 67 (S): HA 4.226 4.226 4.070 0.156 RESID 67 (S): C 175.051 175.051 175.651 -0.600 RESID 67 (S): CA 61.625 61.625 60.388 1.237 RESID 67 (S): CB 62.901 62.901 62.993 -0.092 RESID 67 (S): H 8.211 8.211 7.890 0.321 RESID 68 (H): N 119.139 119.139 118.196 0.943 RESID 68 (H): HA 4.658 4.658 4.409 0.249 RESID 68 (H): C 174.308 174.308 176.178 -1.870 RESID 68 (H): CA 56.928 56.928 56.792 0.136 RESID 68 (H): CB 30.638 30.638 30.177 0.461 RESID 68 (H): H 7.607 7.607 8.361 -0.754 RESID 69 (G): N 106.147 106.147 108.147 -2.000 RESID 69 (G): C 173.849 173.849 173.292 0.557 RESID 69 (G): CA 45.692 45.692 44.807 0.885 RESID 69 (G): H 7.894 7.894 8.155 -0.261 RESID 70 (V): N 121.814 121.814 120.024 1.790 RESID 70 (V): HA 3.980 3.980 4.120 -0.140 RESID 70 (V): C 174.721 174.721 175.212 -0.491 RESID 70 (V): CA 63.533 63.533 60.718 2.815 RESID 70 (V): CB 30.386 30.386 32.654 -2.268 RESID 70 (V): H 7.384 7.384 7.024 0.360 RESID 71 (R): N 123.713 123.713 126.439 -2.726 RESID 71 (R): HA 4.575 4.575 4.629 -0.054 RESID 71 (R): C 175.249 175.249 175.797 -0.548 RESID 71 (R): CA 56.102 56.102 56.162 -0.060 RESID 71 (R): CB 35.020 35.020 31.321 3.699 RESID 71 (R): H 9.319 9.319 8.811 0.508 RESID 72 (Q): N 119.592 119.592 116.166 3.426 RESID 72 (Q): HA 4.832 4.832 4.501 0.331 RESID 72 (Q): C 173.470 173.470 173.655 -0.185 RESID 72 (Q): CA 54.329 54.329 53.435 0.893 RESID 72 (Q): CB 32.503 32.503 31.436 1.067 RESID 72 (Q): H 8.935 8.935 7.471 1.464 RESID 73 (N): N 118.123 118.123 118.955 -0.832 RESID 73 (N): HA 4.862 4.862 4.637 0.225 RESID 73 (N): C 177.428 177.428 176.287 1.141 RESID 73 (N): CA 54.541 54.541 53.922 0.619 RESID 73 (N): CB 38.640 38.640 38.551 0.089 RESID 73 (N): H 8.744 8.744 8.621 0.123 RESID 74 (G): N 111.694 111.694 107.555 4.139 RESID 74 (G): C 174.666 174.666 173.838 0.828 RESID 74 (G): CA 45.472 45.472 44.801 0.671 RESID 74 (G): H 9.779 9.779 7.944 1.835 RESID 75 (D): N 122.267 122.267 120.720 1.547 RESID 75 (D): HA 4.884 4.884 4.746 0.138 RESID 75 (D): C 173.996 173.996 174.617 -0.621 RESID 75 (D): CA 56.140 56.140 52.590 3.550 RESID 75 (D): CB 41.715 41.715 42.186 -0.471 RESID 75 (D): H 7.923 7.923 7.669 0.254 RESID 76 (S): N 111.974 111.974 113.045 -1.071 RESID 76 (S): HA 5.922 5.922 5.312 0.610 RESID 76 (S): C 174.149 174.149 172.646 1.503 RESID 76 (S): CA 57.643 57.643 57.209 0.435 RESID 76 (S): CB 67.833 67.833 67.093 0.740 RESID 76 (S): H 8.229 8.229 8.309 -0.080 RESID 77 (A): N 121.293 121.293 123.318 -2.025 RESID 77 (A): HA 4.801 4.801 4.700 0.101 RESID 77 (A): C 173.571 173.571 174.342 -0.771 RESID 77 (A): CA 51.411 51.411 50.689 0.722 RESID 77 (A): CB 24.258 24.258 22.612 1.646 RESID 77 (A): H 8.672 8.672 9.113 -0.441 RESID 78 (Y): N 119.415 119.415 120.349 -0.934 RESID 78 (Y): HA 4.735 4.735 5.145 -0.410 RESID 78 (Y): C 172.382 172.382 173.288 -0.906 RESID 78 (Y): CA 57.602 57.602 57.230 0.372 RESID 78 (Y): CB 41.018 41.018 42.043 -1.025 RESID 78 (Y): H 8.521 8.521 8.567 -0.046 RESID 79 (L): N 125.101 125.101 129.013 -3.912 RESID 79 (L): HA 4.030 4.030 5.048 -1.018 RESID 79 (L): C 173.140 173.140 173.826 -0.686 RESID 79 (L): CA 52.541 52.541 52.743 -0.202 RESID 79 (L): CB 42.280 42.280 45.641 -3.361 RESID 79 (L): H 8.218 8.218 9.108 -0.890 RESID 80 (Y): N 126.713 126.713 127.763 -1.050 RESID 80 (Y): CA 56.561 56.561 55.046 1.515 RESID 80 (Y): CB 37.303 37.303 42.263 -4.960 RESID 80 (Y): H 9.016 9.016 9.433 -0.417 RESID 81 (L): HA 4.982 4.982 4.731 0.251 RESID 81 (L): CA 52.500 52.500 52.970 -0.470 RESID 81 (L): CB 41.961 41.961 43.166 -1.205 RESID 82 (L): N 124.459 124.459 123.669 0.790 RESID 82 (L): HA 4.354 4.354 4.080 0.274 RESID 82 (L): C 176.500 176.500 176.963 -0.463 RESID 82 (L): CA 53.904 53.904 54.195 -0.291 RESID 82 (L): CB 42.758 42.758 42.612 0.146 RESID 82 (L): H 8.898 8.898 8.627 0.271 RESID 83 (S): N 113.203 113.203 118.035 -4.832 RESID 83 (S): HA 4.351 4.351 4.195 0.156 RESID 83 (S): C 174.662 174.662 173.462 1.200 RESID 83 (S): CA 58.099 58.099 59.524 -1.425 RESID 83 (S): CB 64.197 64.197 62.472 1.725 RESID 83 (S): H 8.277 8.277 8.593 -0.316 RESID 84 (A): N 126.171 126.171 128.956 -2.785 RESID 84 (A): HA 4.290 4.290 4.379 -0.089 RESID 84 (A): C 177.502 177.502 174.893 2.609 RESID 84 (A): CA 52.550 52.550 51.752 0.798 RESID 84 (A): CB 19.386 19.386 20.454 -1.068 RESID 84 (A): H 8.494 8.494 7.778 0.716 RESID 85 (R): N 119.720 119.720 119.170 0.550 RESID 85 (R): HA 4.269 4.269 4.645 -0.376 RESID 85 (R): C 175.930 175.930 174.706 1.224 RESID 85 (R): CA 56.146 56.146 53.878 2.268 RESID 85 (R): CB 30.844 30.844 32.478 -1.634 RESID 85 (R): H 8.338 8.338 8.448 -0.110 RESID 86 (N): N 119.902 119.902 120.301 -0.399 RESID 86 (N): HA 4.784 4.784 4.691 0.093 RESID 86 (N): C 175.451 175.451 176.090 -0.639 RESID 86 (N): CA 53.418 53.418 53.098 0.320 RESID 86 (N): CB 38.821 38.821 38.166 0.655 RESID 86 (N): H 8.514 8.514 8.659 -0.145 RESID 87 (T): N 114.204 114.204 117.705 -3.501 RESID 87 (T): HA 4.306 4.306 4.286 0.020 RESID 87 (T): C 174.492 174.492 173.754 0.738 RESID 87 (T): CA 62.025 62.025 62.993 -0.968 RESID 87 (T): CB 69.679 69.679 67.213 2.466 RESID 87 (T): H 8.131 8.131 8.677 -0.546 RESID 88 (S): N 117.855 117.855 116.738 1.117 RESID 88 (S): HA 4.498 4.498 4.565 -0.067 RESID 88 (S): C 174.238 174.238 173.315 0.923 RESID 88 (S): CA 58.503 58.503 58.339 0.164 RESID 88 (S): CB 63.837 63.837 65.449 -1.612 RESID 88 (S): H 8.310 8.310 8.531 -0.221 RESID 89 (L): N 124.161 124.161 125.355 -1.194 RESID 89 (L): HA 4.376 4.376 4.443 -0.067 RESID 89 (L): C 176.159 176.159 176.124 0.035 RESID 89 (L): CA 55.251 55.251 54.582 0.669 RESID 89 (L): CB 42.462 42.462 40.157 2.305 RESID 89 (L): H 8.266 8.266 8.660 -0.394 N HA C CA CB H RESID 3 (T): ----- 0.309 -1.468 -1.202 1.339 ----- RESID 4 (Q): 1.074 0.031 -0.692 -0.253 0.397 0.543 RESID 5 (D): 0.495 0.108 -0.027 0.784 -0.220 -0.291 RESID 6 (I): 2.987 -0.067 -0.010 0.167 0.864 0.011 RESID 7 (R): 0.667 -0.228 -1.173 -0.462 -1.315 -0.002 RESID 8 (L): 5.117 0.278 -0.011 0.398 1.360 0.145 RESID 9 (W): 4.037 -0.283 0.156 3.431 0.117 0.959 RESID 10 (V): 2.311 -0.120 -2.008 0.004 -0.324 0.578 RESID 11 (S): 2.943 -0.873 ----- 3.959 -0.513 0.053 RESID 12 (V): -1.985 -0.141 -0.377 0.154 -0.113 -0.739 RESID 13 (E): 2.258 -0.361 ----- 0.246 -1.674 -0.574 RESID 14 (D): 6.534 -0.207 0.060 0.771 -2.027 1.756 RESID 15 (A): -6.664 0.026 0.343 -0.393 -0.782 0.185 RESID 16 (Q): 0.829 0.053 -0.750 0.546 -0.786 -0.321 RESID 17 (M): -1.165 -0.191 ----- 1.171 -0.995 0.254 RESID 18 (H): ----- -0.187 -1.564 0.373 ----- ----- RESID 19 (T): 7.293 0.325 0.343 -0.927 1.735 0.695 RESID 20 (V): -5.468 -0.027 -1.149 0.087 -0.806 -0.588 RESID 21 (T): -4.130 -0.015 0.856 -1.297 1.300 -0.132 RESID 22 (I): 0.414 0.234 -0.241 0.652 1.379 0.207 RESID 23 (W): -4.037 0.090 0.787 0.055 0.799 -0.110 RESID 24 (L): -1.525 -0.062 -0.277 -0.727 1.512 -0.394 RESID 25 (T): 0.761 -0.281 -0.338 1.030 -0.454 0.261 RESID 26 (V): -1.555 -0.135 -0.037 -0.849 0.386 -0.092 RESID 27 (R): -0.027 0.228 1.837 -0.369 2.474 -0.761 RESID 28 (P): ----- -0.088 -2.216 -0.802 0.331 ----- RESID 29 (D): -1.710 0.079 -0.765 -0.758 -0.296 -0.543 RESID 30 (M): 0.130 -0.213 0.239 -0.312 0.117 -0.469 RESID 31 (T): -1.993 -0.257 0.732 0.163 -0.218 -0.531 RESID 32 (V): -2.636 -0.112 1.261 -0.575 -0.562 -0.040 RESID 33 (A): 0.659 0.071 0.853 0.102 0.364 0.270 RESID 34 (S): 0.907 0.150 0.635 1.179 1.073 -0.038 RESID 35 (L): 3.333 0.018 -0.199 0.847 0.789 -0.106 RESID 36 (K): -2.035 0.922 2.000 -1.083 2.119 0.161 RESID 37 (D): -0.268 0.101 -0.624 0.388 0.046 -0.203 RESID 38 (M): 3.206 0.091 -0.567 -0.335 0.930 -0.045 RESID 39 (V): -2.430 0.142 0.627 -0.914 0.088 0.312 RESID 40 (F): 2.563 0.021 0.972 -1.129 -0.379 0.595 RESID 41 (L): 1.903 -0.024 0.495 0.360 0.201 -0.595 RESID 42 (D): -2.392 0.137 0.213 0.158 0.336 -0.498 RESID 43 (Y): -0.655 -0.348 0.709 1.191 1.388 0.198 RESID 44 (G): -1.135 ----- -0.756 0.061 ----- 0.137 RESID 45 (F): -2.138 0.641 -1.750 -2.392 -0.616 -1.534 RESID 46 (P): ----- -0.393 ----- ----- ----- ----- RESID 47 (P): ----- -0.079 0.387 1.538 1.039 ----- RESID 48 (V): -5.190 0.304 -1.104 -1.600 -0.453 0.190 RESID 49 (L): -1.999 0.359 -1.774 -2.567 -1.321 0.260 RESID 50 (Q): -1.098 0.053 ----- -1.211 2.625 -0.550 RESID 52 (W): ----- -0.842 -1.135 -0.554 -1.895 ----- RESID 53 (V): 4.335 -0.783 -0.379 -4.285 -0.716 -0.908 RESID 54 (I): -3.013 0.160 ----- 0.885 0.026 0.045 RESID 55 (G): ----- ----- -0.422 1.008 ----- ----- RESID 56 (Q): -5.409 -0.380 0.210 0.816 -0.709 0.357 RESID 57 (R): 2.103 0.018 0.986 0.552 -3.219 1.364 RESID 58 (L): -9.289 -0.524 ----- ----- ----- -0.268 RESID 59 (A): -10.613 -0.021 ----- -0.149 0.593 -0.728 RESID 60 (R): -5.158 0.046 1.661 0.132 -2.170 -0.369 RESID 61 (D): -7.180 -0.137 -0.596 0.409 0.638 -0.655 RESID 62 (Q): -2.499 0.276 0.328 -0.334 -0.688 0.103 RESID 63 (E): 0.025 0.207 -0.217 -0.236 0.496 0.563 RESID 64 (T): -11.338 0.622 2.232 -3.891 2.378 -0.264 RESID 65 (L): -3.300 -0.018 2.060 0.680 -2.017 -0.815 RESID 66 (H): 1.592 0.032 2.031 0.713 1.150 0.211 RESID 67 (S): 3.794 0.156 -0.600 1.237 -0.092 0.321 RESID 68 (H): 0.943 0.249 -1.870 0.136 0.461 -0.754 RESID 69 (G): -2.000 ----- 0.557 0.885 ----- -0.261 RESID 70 (V): 1.790 -0.140 -0.491 2.815 -2.268 0.360 RESID 71 (R): -2.726 -0.054 -0.548 -0.060 3.699 0.508 RESID 72 (Q): 3.426 0.331 -0.185 0.893 1.067 1.464 RESID 73 (N): -0.832 0.225 1.141 0.619 0.089 0.123 RESID 74 (G): 4.139 ----- 0.828 0.671 ----- 1.835 RESID 75 (D): 1.547 0.138 -0.621 3.550 -0.471 0.254 RESID 76 (S): -1.071 0.610 1.503 0.435 0.740 -0.080 RESID 77 (A): -2.025 0.101 -0.771 0.722 1.646 -0.441 RESID 78 (Y): -0.934 -0.410 -0.906 0.372 -1.025 -0.046 RESID 79 (L): -3.912 -1.018 -0.686 -0.202 -3.361 -0.890 RESID 80 (Y): -1.050 ----- ----- 1.515 -4.960 -0.417 RESID 81 (L): ----- 0.251 ----- -0.470 -1.205 ----- RESID 82 (L): 0.790 0.274 -0.463 -0.291 0.146 0.271 RESID 83 (S): -4.832 0.156 1.200 -1.425 1.725 -0.316 RESID 84 (A): -2.785 -0.089 2.609 0.798 -1.068 0.716 RESID 85 (R): 0.550 -0.376 1.224 2.268 -1.634 -0.110 RESID 86 (N): -0.399 0.093 -0.639 0.320 0.655 -0.145 RESID 87 (T): -3.501 0.020 0.738 -0.968 2.466 -0.546 RESID 88 (S): 1.117 -0.067 0.923 0.164 -1.612 -0.221 RESID 89 (L): -1.194 -0.067 0.035 0.669 2.305 -0.394 DATA CS_STAT_INFO N RMS: 3.593 ppm Count: 78 Average Difference: 0.778 +/- 3.530 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 90 Average Difference: -0.023 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 76 Average Difference: -0.044 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 85 Average Difference: -0.089 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 80 Average Difference: -0.044 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 78 Average Difference: 0.019 +/- 0.587 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.611 -0.157 RESID 2 (P): CA 62.487 62.487 62.753 -0.266 RESID 2 (P): CB 32.601 32.601 32.273 0.328 RESID 3 (T): HA 4.371 4.371 4.340 0.031 RESID 3 (T): C 173.814 173.814 175.107 -1.293 RESID 3 (T): CA 62.259 62.259 62.622 -0.363 RESID 3 (T): CB 69.831 69.831 69.600 0.231 RESID 4 (Q): N 122.555 122.555 120.429 2.126 RESID 4 (Q): HA 4.387 4.387 4.570 -0.183 RESID 4 (Q): C 174.673 174.673 175.219 -0.546 RESID 4 (Q): CA 55.794 55.794 54.705 1.089 RESID 4 (Q): CB 30.059 30.059 30.170 -0.111 RESID 4 (Q): H 8.496 8.496 7.627 0.869 RESID 5 (D): N 120.261 120.261 119.965 0.296 RESID 5 (D): HA 4.838 4.838 4.574 0.264 RESID 5 (D): C 176.245 176.245 175.984 0.261 RESID 5 (D): CA 54.537 54.537 54.980 -0.443 RESID 5 (D): CB 41.754 41.754 41.539 0.215 RESID 5 (D): H 7.927 7.927 8.485 -0.558 RESID 6 (I): N 118.229 118.229 115.297 2.932 RESID 6 (I): HA 4.675 4.675 4.640 0.035 RESID 6 (I): C 174.352 174.352 174.635 -0.283 RESID 6 (I): CA 59.262 59.262 59.456 -0.194 RESID 6 (I): CB 42.503 42.503 41.342 1.161 RESID 6 (I): H 9.113 9.113 9.126 -0.013 RESID 7 (R): N 123.019 123.019 122.727 0.292 RESID 7 (R): HA 5.082 5.082 5.163 -0.081 RESID 7 (R): C 173.889 173.889 175.083 -1.194 RESID 7 (R): CA 54.860 54.860 54.691 0.169 RESID 7 (R): CB 30.423 30.423 30.937 -0.514 RESID 7 (R): H 8.704 8.704 8.719 -0.015 RESID 8 (L): N 130.483 130.483 126.193 4.290 RESID 8 (L): HA 4.742 4.742 4.847 -0.105 RESID 8 (L): C 174.510 174.510 174.577 -0.067 RESID 8 (L): CA 53.539 53.539 53.210 0.329 RESID 8 (L): CB 47.099 47.099 45.778 1.321 RESID 8 (L): H 9.566 9.566 9.445 0.121 RESID 9 (W): N 130.399 130.399 126.809 3.590 RESID 9 (W): HA 5.181 5.181 5.133 0.048 RESID 9 (W): C 175.670 175.670 175.225 0.445 RESID 9 (W): CA 57.128 57.128 53.424 3.704 RESID 9 (W): CB 30.960 30.960 30.405 0.554 RESID 9 (W): H 8.821 8.821 9.045 -0.224 RESID 10 (V): N 125.037 125.037 123.638 1.399 RESID 10 (V): HA 4.604 4.604 4.420 0.184 RESID 10 (V): C 173.167 173.167 174.997 -1.830 RESID 10 (V): CA 60.422 60.422 60.743 -0.321 RESID 10 (V): CB 34.287 34.287 33.903 0.384 RESID 10 (V): H 9.731 9.731 9.159 0.572 RESID 11 (S): N 126.607 126.607 123.643 2.964 RESID 11 (S): HA 3.758 3.758 4.520 -0.762 RESID 11 (S): CA 62.299 62.299 57.944 4.356 RESID 11 (S): CB 62.682 62.682 62.562 0.120 RESID 11 (S): H 9.211 9.211 9.156 0.055 RESID 12 (V): N 125.021 125.021 127.072 -2.051 RESID 12 (V): HA 4.517 4.517 4.875 -0.358 RESID 12 (V): C 174.817 174.817 175.112 -0.295 RESID 12 (V): CA 60.614 60.614 60.936 -0.322 RESID 12 (V): CB 32.316 32.316 32.724 -0.408 RESID 12 (V): H 8.465 8.465 9.250 -0.785 RESID 13 (E): N 129.436 129.436 127.930 1.506 RESID 13 (E): HA 4.972 4.972 5.220 -0.248 RESID 13 (E): CA 54.600 54.600 54.303 0.297 RESID 13 (E): CB 32.428 32.428 32.680 -0.252 RESID 13 (E): H 8.650 8.650 9.152 -0.502 RESID 14 (D): N 129.228 129.228 124.394 4.834 RESID 14 (D): HA 4.648 4.648 5.299 -0.651 RESID 14 (D): C 177.187 177.187 177.210 -0.023 RESID 14 (D): CA 52.532 52.532 52.078 0.454 RESID 14 (D): CB 41.526 41.526 43.695 -2.169 RESID 14 (D): H 10.531 10.531 9.202 1.329 RESID 15 (A): N 118.952 118.952 127.324 -8.372 RESID 15 (A): HA 4.228 4.228 4.255 -0.027 RESID 15 (A): C 178.364 178.364 178.759 -0.395 RESID 15 (A): CA 54.174 54.174 54.745 -0.571 RESID 15 (A): CB 18.177 18.177 18.824 -0.647 RESID 15 (A): H 8.382 8.382 8.507 -0.125 RESID 16 (Q): N 116.834 116.834 117.671 -0.837 RESID 16 (Q): HA 4.334 4.334 4.435 -0.101 RESID 16 (Q): C 174.890 174.890 175.536 -0.646 RESID 16 (Q): CA 55.586 55.586 54.469 1.117 RESID 16 (Q): CB 28.352 28.352 27.046 1.306 RESID 16 (Q): H 8.142 8.142 8.221 -0.079 RESID 17 (M): N 112.753 112.753 114.439 -1.686 RESID 17 (M): HA 3.909 3.909 4.166 -0.257 RESID 17 (M): CA 57.314 57.314 56.411 0.903 RESID 17 (M): CB 29.175 29.175 30.125 -0.950 RESID 17 (M): H 8.247 8.247 7.477 0.770 RESID 18 (H): HA 4.390 4.390 4.901 -0.511 RESID 18 (H): C 173.239 173.239 174.151 -0.912 RESID 18 (H): CA 56.570 56.570 55.775 0.795 RESID 19 (T): N 129.632 129.632 121.103 8.529 RESID 19 (T): HA 5.545 5.545 5.298 0.247 RESID 19 (T): C 174.341 174.341 173.358 0.983 RESID 19 (T): CA 60.832 60.832 61.538 -0.706 RESID 19 (T): CB 71.028 71.028 70.022 1.006 RESID 19 (T): H 9.109 9.109 8.462 0.647 RESID 20 (V): N 121.665 121.665 126.344 -4.679 RESID 20 (V): HA 4.501 4.501 4.557 -0.056 RESID 20 (V): C 173.602 173.602 174.270 -0.668 RESID 20 (V): CA 60.248 60.248 60.053 0.195 RESID 20 (V): CB 35.361 35.361 36.348 -0.987 RESID 20 (V): H 8.558 8.558 9.184 -0.626 RESID 21 (T): N 116.545 116.545 119.607 -3.062 RESID 21 (T): HA 5.091 5.091 5.227 -0.136 RESID 21 (T): C 174.320 174.320 173.354 0.966 RESID 21 (T): CA 60.221 60.221 60.989 -0.767 RESID 21 (T): CB 70.340 70.340 69.536 0.804 RESID 21 (T): H 8.095 8.095 8.215 -0.120 RESID 22 (I): N 120.515 120.515 119.052 1.463 RESID 22 (I): HA 4.565 4.565 4.611 -0.046 RESID 22 (I): C 172.820 172.820 173.503 -0.683 RESID 22 (I): CA 59.696 59.696 59.103 0.593 RESID 22 (I): CB 42.401 42.401 41.559 0.842 RESID 22 (I): H 8.785 8.785 8.642 0.143 RESID 23 (W): N 119.389 119.389 122.738 -3.349 RESID 23 (W): HA 5.556 5.556 5.514 0.042 RESID 23 (W): C 176.322 176.322 175.475 0.847 RESID 23 (W): CA 55.849 55.849 56.222 -0.373 RESID 23 (W): CB 31.442 31.442 31.708 -0.266 RESID 23 (W): H 8.222 8.222 8.998 -0.776 RESID 24 (L): N 122.032 122.032 122.568 -0.536 RESID 24 (L): HA 4.970 4.970 5.003 -0.033 RESID 24 (L): C 176.063 176.063 176.296 -0.233 RESID 24 (L): CA 52.922 52.922 53.760 -0.838 RESID 24 (L): CB 46.630 46.630 44.739 1.891 RESID 24 (L): H 9.252 9.252 9.610 -0.358 RESID 25 (T): N 120.424 120.424 121.075 -0.651 RESID 25 (T): HA 5.075 5.075 5.435 -0.360 RESID 25 (T): C 174.406 174.406 173.826 0.580 RESID 25 (T): CA 62.746 62.746 61.774 0.972 RESID 25 (T): CB 68.515 68.515 69.571 -1.056 RESID 25 (T): H 8.872 8.872 8.541 0.331 RESID 26 (V): N 118.229 118.229 121.664 -3.435 RESID 26 (V): HA 4.737 4.737 4.706 0.031 RESID 26 (V): C 173.368 173.368 173.586 -0.218 RESID 26 (V): CA 58.056 58.056 59.279 -1.223 RESID 26 (V): CB 35.815 35.815 35.488 0.327 RESID 26 (V): H 9.122 9.122 9.320 -0.198 RESID 27 (R): N 116.527 116.527 117.176 -0.649 RESID 27 (R): HA 5.149 5.149 4.909 0.240 RESID 27 (R): C 176.077 176.077 174.633 1.444 RESID 27 (R): CA 52.857 52.857 52.895 -0.038 RESID 27 (R): CB 32.823 32.823 29.208 3.615 RESID 27 (R): H 7.222 7.222 7.834 -0.612 RESID 28 (P): HA 4.151 4.151 4.161 -0.010 RESID 28 (P): C 175.257 175.257 177.512 -2.255 RESID 28 (P): CA 65.025 65.025 65.374 -0.349 RESID 28 (P): CB 32.056 32.056 31.374 0.682 RESID 29 (D): N 111.072 111.072 115.044 -3.972 RESID 29 (D): HA 4.553 4.553 4.519 0.034 RESID 29 (D): C 175.709 175.709 176.934 -1.225 RESID 29 (D): CA 53.505 53.505 55.737 -2.232 RESID 29 (D): CB 39.647 39.647 40.562 -0.915 RESID 29 (D): H 8.088 8.088 8.493 -0.405 RESID 30 (M): N 120.062 120.062 119.408 0.654 RESID 30 (M): HA 4.382 4.382 4.294 0.088 RESID 30 (M): C 175.622 175.622 175.271 0.351 RESID 30 (M): CA 56.377 56.377 56.987 -0.611 RESID 30 (M): CB 34.624 34.624 33.644 0.980 RESID 30 (M): H 7.624 7.624 7.956 -0.332 RESID 31 (T): N 111.012 111.012 115.508 -4.496 RESID 31 (T): HA 4.786 4.786 4.846 -0.060 RESID 31 (T): C 176.588 176.588 176.036 0.552 RESID 31 (T): CA 59.943 59.943 61.786 -1.843 RESID 31 (T): CB 70.983 70.983 70.271 0.712 RESID 31 (T): H 8.215 8.215 8.244 -0.029 RESID 32 (V): N 123.255 123.255 126.402 -3.147 RESID 32 (V): HA 3.225 3.225 3.375 -0.150 RESID 32 (V): C 177.968 177.968 177.145 0.823 RESID 32 (V): CA 65.999 65.999 66.472 -0.472 RESID 32 (V): CB 30.713 30.713 30.979 -0.266 RESID 32 (V): H 8.297 8.297 9.209 -0.912 RESID 33 (A): N 122.978 122.978 122.572 0.406 RESID 33 (A): HA 3.882 3.882 3.781 0.101 RESID 33 (A): C 180.224 180.224 179.650 0.574 RESID 33 (A): CA 56.008 56.008 55.610 0.398 RESID 33 (A): CB 18.111 18.111 18.090 0.021 RESID 33 (A): H 9.131 9.131 8.703 0.428 RESID 34 (S): N 115.295 115.295 115.275 0.020 RESID 34 (S): HA 4.293 4.293 4.096 0.197 RESID 34 (S): C 177.116 177.116 176.655 0.461 RESID 34 (S): CA 62.234 62.234 62.167 0.067 RESID 34 (S): CB 63.411 63.411 62.518 0.893 RESID 34 (S): H 7.871 7.871 8.020 -0.149 RESID 35 (L): N 128.157 128.157 123.207 4.950 RESID 35 (L): HA 3.993 3.993 3.970 0.023 RESID 35 (L): C 177.717 177.717 178.296 -0.579 RESID 35 (L): CA 58.471 58.471 58.076 0.395 RESID 35 (L): CB 42.070 42.070 41.508 0.562 RESID 35 (L): H 8.162 8.162 8.284 -0.122 RESID 36 (K): N 117.875 117.875 119.205 -1.330 RESID 36 (K): HA 5.033 5.033 4.191 0.842 RESID 36 (K): C 181.061 181.061 179.133 1.928 RESID 36 (K): CA 58.738 58.738 59.867 -1.129 RESID 36 (K): CB 34.115 34.115 32.009 2.106 RESID 36 (K): H 8.632 8.632 8.089 0.543 RESID 37 (D): N 119.795 119.795 120.999 -1.204 RESID 37 (D): HA 4.648 4.648 4.451 0.197 RESID 37 (D): C 178.132 178.132 178.716 -0.584 RESID 37 (D): CA 57.836 57.836 57.753 0.083 RESID 37 (D): CB 40.913 40.913 40.886 0.027 RESID 37 (D): H 7.717 7.717 8.289 -0.572 RESID 38 (M): N 121.795 121.795 118.116 3.679 RESID 38 (M): HA 4.155 4.155 4.131 0.024 RESID 38 (M): C 178.173 178.173 178.696 -0.523 RESID 38 (M): CA 59.353 59.353 59.550 -0.197 RESID 38 (M): CB 33.482 33.482 32.463 1.019 RESID 38 (M): H 8.140 8.140 8.522 -0.382 RESID 39 (V): N 117.909 117.909 121.201 -3.292 RESID 39 (V): HA 4.004 4.004 3.792 0.212 RESID 39 (V): C 178.553 178.553 177.998 0.555 RESID 39 (V): CA 66.942 66.942 67.946 -1.004 RESID 39 (V): CB 31.586 31.586 31.357 0.229 RESID 39 (V): H 8.572 8.572 8.412 0.160 RESID 40 (F): N 123.823 123.823 120.968 2.855 RESID 40 (F): HA 4.557 4.557 4.449 0.108 RESID 40 (F): C 178.491 178.491 177.693 0.798 RESID 40 (F): CA 60.294 60.294 62.012 -1.718 RESID 40 (F): CB 38.633 38.633 39.184 -0.551 RESID 40 (F): H 8.707 8.707 8.700 0.007 RESID 41 (L): N 121.596 121.596 119.782 1.814 RESID 41 (L): HA 3.604 3.604 3.715 -0.111 RESID 41 (L): C 178.955 178.955 178.329 0.626 RESID 41 (L): CA 58.016 58.016 57.725 0.291 RESID 41 (L): CB 41.634 41.634 41.383 0.251 RESID 41 (L): H 8.159 8.159 8.875 -0.716 RESID 42 (D): N 116.260 116.260 118.754 -2.494 RESID 42 (D): HA 4.382 4.382 4.269 0.113 RESID 42 (D): C 177.471 177.471 177.457 0.014 RESID 42 (D): CA 56.430 56.430 56.472 -0.042 RESID 42 (D): CB 41.607 41.607 41.218 0.389 RESID 42 (D): H 8.026 8.026 8.556 -0.530 RESID 43 (Y): N 114.787 114.787 115.324 -0.537 RESID 43 (Y): HA 4.225 4.225 4.771 -0.546 RESID 43 (Y): C 176.379 176.379 176.007 0.372 RESID 43 (Y): CA 58.827 58.827 58.138 0.689 RESID 43 (Y): CB 39.759 39.759 39.265 0.494 RESID 43 (Y): H 8.282 8.282 8.284 -0.002 RESID 44 (G): N 107.866 107.866 108.080 -0.214 RESID 44 (G): C 174.338 174.338 175.033 -0.695 RESID 44 (G): CA 45.762 45.762 45.569 0.194 RESID 44 (G): H 7.826 7.826 7.995 -0.169 RESID 45 (F): N 119.343 119.343 122.026 -2.683 RESID 45 (F): HA 5.388 5.388 4.550 0.838 RESID 45 (F): C 172.635 172.635 174.611 -1.976 RESID 45 (F): CA 51.988 51.988 55.749 -3.761 RESID 45 (F): CB 37.800 37.800 38.724 -0.924 RESID 45 (F): H 6.212 6.212 7.799 -1.587 RESID 46 (P): HA 4.212 4.212 4.739 -0.527 RESID 47 (P): HA 4.176 4.176 4.336 -0.160 RESID 47 (P): C 178.700 178.700 177.550 1.150 RESID 47 (P): CA 66.726 66.726 65.344 1.382 RESID 47 (P): CB 32.743 32.743 31.716 1.027 RESID 48 (V): N 111.371 111.371 117.218 -5.847 RESID 48 (V): HA 4.082 4.082 3.909 0.173 RESID 48 (V): C 175.948 175.948 177.055 -1.107 RESID 48 (V): CA 63.796 63.796 64.722 -0.927 RESID 48 (V): CB 31.501 31.501 31.619 -0.118 RESID 48 (V): H 7.862 7.862 7.841 0.021 RESID 49 (L): N 117.787 117.787 118.713 -0.926 RESID 49 (L): HA 4.517 4.517 4.253 0.264 RESID 49 (L): C 175.490 175.490 177.357 -1.867 RESID 49 (L): CA 53.901 53.901 56.136 -2.235 RESID 49 (L): CB 40.992 40.992 42.533 -1.541 RESID 49 (L): H 7.648 7.648 7.257 0.391 RESID 50 (Q): N 117.064 117.064 118.653 -1.589 RESID 50 (Q): HA 4.170 4.170 4.479 -0.309 RESID 50 (Q): CA 56.010 56.010 55.461 0.549 RESID 50 (Q): CB 31.370 31.370 27.842 3.528 RESID 50 (Q): H 7.376 7.376 8.358 -0.982 RESID 52 (W): HA 4.353 4.353 5.009 -0.656 RESID 52 (W): C 174.868 174.868 176.012 -1.144 RESID 52 (W): CA 56.727 56.727 57.133 -0.406 RESID 52 (W): CB 28.934 28.934 30.340 -1.406 RESID 53 (V): N 126.326 126.326 124.762 1.564 RESID 53 (V): HA 3.677 3.677 4.565 -0.888 RESID 53 (V): C 173.943 173.943 174.790 -0.847 RESID 53 (V): CA 57.070 57.070 61.949 -4.879 RESID 53 (V): CB 34.037 34.037 32.411 1.626 RESID 53 (V): H 8.525 8.525 9.497 -0.972 RESID 54 (I): N 122.310 122.310 125.937 -3.627 RESID 54 (I): HA 4.654 4.654 4.368 0.286 RESID 54 (I): CA 60.762 60.762 60.846 -0.084 RESID 54 (I): CB 41.000 41.000 41.262 -0.262 RESID 54 (I): H 8.006 8.006 8.580 -0.574 RESID 55 (G): C 175.471 175.471 175.238 0.233 RESID 55 (G): CA 48.013 48.013 46.798 1.215 RESID 56 (Q): N 111.690 111.690 118.269 -6.579 RESID 56 (Q): HA 3.927 3.927 4.451 -0.524 RESID 56 (Q): C 175.683 175.683 175.889 -0.206 RESID 56 (Q): CA 57.041 57.041 54.976 2.065 RESID 56 (Q): CB 28.691 28.691 28.128 0.563 RESID 56 (Q): H 8.972 8.972 8.271 0.701 RESID 57 (R): N 120.629 120.629 121.767 -1.138 RESID 57 (R): HA 4.506 4.506 4.202 0.304 RESID 57 (R): C 175.232 175.232 175.909 -0.677 RESID 57 (R): CA 55.676 55.676 56.955 -1.279 RESID 57 (R): CB 29.239 29.239 30.789 -1.550 RESID 57 (R): H 8.505 8.505 7.420 1.085 RESID 58 (L): N 114.814 114.814 126.355 -11.541 RESID 58 (L): HA 3.767 3.767 4.395 -0.628 RESID 58 (L): H 8.371 8.371 8.567 -0.196 RESID 59 (A): N 115.826 115.826 123.048 -7.222 RESID 59 (A): HA 4.302 4.302 4.108 0.194 RESID 59 (A): CA 52.526 52.526 53.661 -1.135 RESID 59 (A): CB 18.074 18.074 18.832 -0.758 RESID 59 (A): H 7.955 7.955 8.297 -0.342 RESID 60 (R): N 115.166 115.166 121.087 -5.921 RESID 60 (R): HA 4.507 4.507 4.142 0.365 RESID 60 (R): C 178.429 178.429 176.941 1.488 RESID 60 (R): CA 55.323 55.323 56.183 -0.860 RESID 60 (R): CB 29.089 29.089 30.015 -0.926 RESID 60 (R): H 7.917 7.917 8.068 -0.151 RESID 61 (D): N 119.389 119.389 128.393 -9.004 RESID 61 (D): HA 4.214 4.214 4.366 -0.152 RESID 61 (D): C 176.880 176.880 177.236 -0.356 RESID 61 (D): CA 57.979 57.979 56.628 1.351 RESID 61 (D): CB 41.514 41.514 40.306 1.208 RESID 61 (D): H 8.309 8.309 8.939 -0.630 RESID 62 (Q): N 113.090 113.090 117.673 -4.583 RESID 62 (Q): HA 4.465 4.465 4.089 0.376 RESID 62 (Q): C 176.397 176.397 176.701 -0.304 RESID 62 (Q): CA 56.350 56.350 57.131 -0.781 RESID 62 (Q): CB 28.096 28.096 28.524 -0.428 RESID 62 (Q): H 8.611 8.611 8.439 0.172 RESID 63 (E): N 119.851 119.851 120.070 -0.219 RESID 63 (E): HA 4.557 4.557 4.177 0.380 RESID 63 (E): C 176.236 176.236 176.216 0.020 RESID 63 (E): CA 55.369 55.369 56.373 -1.004 RESID 63 (E): CB 31.040 31.040 30.290 0.750 RESID 63 (E): H 7.885 7.885 7.632 0.253 RESID 64 (T): N 108.125 108.125 117.240 -9.115 RESID 64 (T): HA 4.988 4.988 4.550 0.438 RESID 64 (T): C 178.372 178.372 176.578 1.794 RESID 64 (T): CA 59.940 59.940 63.195 -3.255 RESID 64 (T): CB 71.802 71.802 69.400 2.402 RESID 64 (T): H 8.368 8.368 8.631 -0.263 RESID 65 (L): N 122.800 122.800 124.961 -2.161 RESID 65 (L): HA 3.943 3.943 3.993 -0.050 RESID 65 (L): C 180.730 180.730 179.020 1.710 RESID 65 (L): CA 58.964 58.964 58.192 0.772 RESID 65 (L): CB 39.337 39.337 41.350 -2.013 RESID 65 (L): H 8.679 8.679 9.435 -0.756 RESID 66 (H): N 121.587 121.587 118.992 2.595 RESID 66 (H): HA 4.392 4.392 4.366 0.026 RESID 66 (H): C 179.970 179.970 178.296 1.674 RESID 66 (H): CA 60.281 60.281 59.037 1.244 RESID 66 (H): CB 30.891 30.891 29.740 1.151 RESID 66 (H): H 9.432 9.432 8.901 0.531 RESID 67 (S): N 117.711 117.711 115.401 2.310 RESID 67 (S): HA 4.226 4.226 4.176 0.050 RESID 67 (S): C 175.051 175.051 175.620 -0.569 RESID 67 (S): CA 61.625 61.625 60.801 0.824 RESID 67 (S): CB 62.901 62.901 63.254 -0.353 RESID 67 (S): H 8.211 8.211 7.962 0.249 RESID 68 (H): N 119.139 119.139 119.949 -0.810 RESID 68 (H): HA 4.658 4.658 4.493 0.165 RESID 68 (H): C 174.308 174.308 175.943 -1.635 RESID 68 (H): CA 56.928 56.928 56.789 0.139 RESID 68 (H): CB 30.638 30.638 29.693 0.945 RESID 68 (H): H 7.607 7.607 8.238 -0.631 RESID 69 (G): N 106.147 106.147 106.876 -0.729 RESID 69 (G): C 173.849 173.849 174.014 -0.165 RESID 69 (G): CA 45.692 45.692 44.978 0.714 RESID 69 (G): H 7.894 7.894 8.151 -0.257 RESID 70 (V): N 121.814 121.814 120.577 1.237 RESID 70 (V): HA 3.980 3.980 3.901 0.079 RESID 70 (V): C 174.721 174.721 175.920 -1.199 RESID 70 (V): CA 63.533 63.533 60.653 2.880 RESID 70 (V): CB 30.386 30.386 31.211 -0.825 RESID 70 (V): H 7.384 7.384 7.247 0.137 RESID 71 (R): N 123.713 123.713 126.989 -3.276 RESID 71 (R): HA 4.575 4.575 4.062 0.513 RESID 71 (R): C 175.249 175.249 176.014 -0.765 RESID 71 (R): CA 56.102 56.102 58.035 -1.933 RESID 71 (R): CB 35.020 35.020 30.859 4.161 RESID 71 (R): H 9.319 9.319 8.126 1.193 RESID 72 (Q): N 119.592 119.592 113.701 5.891 RESID 72 (Q): HA 4.832 4.832 4.358 0.474 RESID 72 (Q): C 173.470 173.470 173.820 -0.350 RESID 72 (Q): CA 54.329 54.329 53.291 1.038 RESID 72 (Q): CB 32.503 32.503 31.463 1.040 RESID 72 (Q): H 8.935 8.935 7.516 1.419 RESID 73 (N): N 118.123 118.123 118.246 -0.123 RESID 73 (N): HA 4.862 4.862 4.412 0.450 RESID 73 (N): C 177.428 177.428 176.382 1.046 RESID 73 (N): CA 54.541 54.541 53.941 0.601 RESID 73 (N): CB 38.640 38.640 38.258 0.382 RESID 73 (N): H 8.744 8.744 8.290 0.454 RESID 74 (G): N 111.694 111.694 106.988 4.706 RESID 74 (G): C 174.666 174.666 173.182 1.484 RESID 74 (G): CA 45.472 45.472 44.550 0.923 RESID 74 (G): H 9.779 9.779 8.547 1.232 RESID 75 (D): N 122.267 122.267 120.429 1.838 RESID 75 (D): HA 4.884 4.884 4.432 0.452 RESID 75 (D): C 173.996 173.996 174.437 -0.441 RESID 75 (D): CA 56.140 56.140 53.383 2.757 RESID 75 (D): CB 41.715 41.715 42.222 -0.507 RESID 75 (D): H 7.923 7.923 7.254 0.669 RESID 76 (S): N 111.974 111.974 117.183 -5.209 RESID 76 (S): HA 5.922 5.922 5.482 0.440 RESID 76 (S): C 174.149 174.149 173.377 0.772 RESID 76 (S): CA 57.643 57.643 56.978 0.665 RESID 76 (S): CB 67.833 67.833 66.119 1.714 RESID 76 (S): H 8.229 8.229 8.243 -0.014 RESID 77 (A): N 121.293 121.293 125.921 -4.628 RESID 77 (A): HA 4.801 4.801 4.698 0.103 RESID 77 (A): C 173.571 173.571 174.489 -0.918 RESID 77 (A): CA 51.411 51.411 50.714 0.697 RESID 77 (A): CB 24.258 24.258 22.558 1.700 RESID 77 (A): H 8.672 8.672 9.149 -0.477 RESID 78 (Y): N 119.415 119.415 119.939 -0.524 RESID 78 (Y): HA 4.735 4.735 5.273 -0.538 RESID 78 (Y): C 172.382 172.382 173.546 -1.164 RESID 78 (Y): CA 57.602 57.602 56.732 0.870 RESID 78 (Y): CB 41.018 41.018 41.732 -0.714 RESID 78 (Y): H 8.521 8.521 8.350 0.171 RESID 79 (L): N 125.101 125.101 127.956 -2.855 RESID 79 (L): HA 4.030 4.030 4.909 -0.879 RESID 79 (L): C 173.140 173.140 173.945 -0.805 RESID 79 (L): CA 52.541 52.541 53.257 -0.716 RESID 79 (L): CB 42.280 42.280 45.636 -3.356 RESID 79 (L): H 8.218 8.218 9.419 -1.201 RESID 80 (Y): N 126.713 126.713 126.784 -0.071 RESID 80 (Y): CA 56.561 56.561 56.260 0.301 RESID 80 (Y): CB 37.303 37.303 41.983 -4.680 RESID 80 (Y): H 9.016 9.016 9.619 -0.603 RESID 81 (L): HA 4.982 4.982 5.255 -0.273 RESID 81 (L): CA 52.500 52.500 53.744 -1.244 RESID 81 (L): CB 41.961 41.961 44.491 -2.530 RESID 82 (L): N 124.459 124.459 124.209 0.250 RESID 82 (L): HA 4.354 4.354 4.469 -0.115 RESID 82 (L): C 176.500 176.500 176.628 -0.128 RESID 82 (L): CA 53.904 53.904 53.627 0.277 RESID 82 (L): CB 42.758 42.758 43.092 -0.334 RESID 82 (L): H 8.898 8.898 7.863 1.035 RESID 83 (S): N 113.203 113.203 115.042 -1.839 RESID 83 (S): HA 4.351 4.351 4.176 0.175 RESID 83 (S): C 174.662 174.662 174.598 0.064 RESID 83 (S): CA 58.099 58.099 59.109 -1.010 RESID 83 (S): CB 64.197 64.197 63.080 1.117 RESID 83 (S): H 8.277 8.277 8.305 -0.028 RESID 84 (A): N 126.171 126.171 128.366 -2.195 RESID 84 (A): HA 4.290 4.290 4.003 0.287 RESID 84 (A): C 177.502 177.502 177.374 0.128 RESID 84 (A): CA 52.550 52.550 53.054 -0.504 RESID 84 (A): CB 19.386 19.386 19.127 0.259 RESID 84 (A): H 8.494 8.494 8.404 0.090 RESID 85 (R): N 119.720 119.720 123.325 -3.605 RESID 85 (R): HA 4.269 4.269 4.250 0.019 RESID 85 (R): C 175.930 175.930 176.965 -1.035 RESID 85 (R): CA 56.146 56.146 55.833 0.313 RESID 85 (R): CB 30.844 30.844 31.090 -0.246 RESID 85 (R): H 8.338 8.338 8.270 0.068 RESID 86 (N): N 119.902 119.902 122.754 -2.852 RESID 86 (N): HA 4.784 4.784 4.641 0.143 RESID 86 (N): C 175.451 175.451 174.667 0.784 RESID 86 (N): CA 53.418 53.418 53.119 0.299 RESID 86 (N): CB 38.821 38.821 37.813 1.008 RESID 86 (N): H 8.514 8.514 8.726 -0.212 RESID 87 (T): N 114.204 114.204 116.453 -2.249 RESID 87 (T): HA 4.306 4.306 4.351 -0.045 RESID 87 (T): C 174.492 174.492 174.589 -0.097 RESID 87 (T): CA 62.025 62.025 62.150 -0.125 RESID 87 (T): CB 69.679 69.679 69.667 0.012 RESID 87 (T): H 8.131 8.131 8.284 -0.153 RESID 88 (S): N 117.855 117.855 123.139 -5.284 RESID 88 (S): HA 4.498 4.498 4.463 0.035 RESID 88 (S): C 174.238 174.238 175.553 -1.315 RESID 88 (S): CA 58.503 58.503 58.241 0.262 RESID 88 (S): CB 63.837 63.837 63.671 0.166 RESID 88 (S): H 8.310 8.310 8.547 -0.237 RESID 89 (L): N 124.161 124.161 126.011 -1.850 RESID 89 (L): HA 4.376 4.376 4.103 0.273 RESID 89 (L): C 176.159 176.159 178.053 -1.894 RESID 89 (L): CA 55.251 55.251 56.061 -0.810 RESID 89 (L): CB 42.462 42.462 41.833 0.629 RESID 89 (L): H 8.266 8.266 8.605 -0.339 N HA C CA CB H RESID 3 (T): ----- 0.031 -1.293 -0.363 0.231 ----- RESID 4 (Q): 2.126 -0.183 -0.546 1.089 -0.111 0.869 RESID 5 (D): 0.296 0.264 0.261 -0.443 0.215 -0.558 RESID 6 (I): 2.932 0.035 -0.283 -0.194 1.161 -0.013 RESID 7 (R): 0.292 -0.081 -1.194 0.169 -0.514 -0.015 RESID 8 (L): 4.290 -0.105 -0.067 0.329 1.321 0.121 RESID 9 (W): 3.590 0.048 0.445 3.704 0.554 -0.224 RESID 10 (V): 1.399 0.184 -1.830 -0.321 0.384 0.572 RESID 11 (S): 2.964 -0.762 ----- 4.356 0.120 0.055 RESID 12 (V): -2.051 -0.358 -0.295 -0.322 -0.408 -0.785 RESID 13 (E): 1.506 -0.248 ----- 0.297 -0.252 -0.502 RESID 14 (D): 4.834 -0.651 -0.023 0.454 -2.169 1.329 RESID 15 (A): -8.372 -0.027 -0.395 -0.571 -0.647 -0.125 RESID 16 (Q): -0.837 -0.101 -0.646 1.117 1.306 -0.079 RESID 17 (M): -1.686 -0.257 ----- 0.903 -0.950 0.770 RESID 18 (H): ----- -0.511 -0.912 0.795 ----- ----- RESID 19 (T): 8.529 0.247 0.983 -0.706 1.006 0.647 RESID 20 (V): -4.679 -0.056 -0.668 0.195 -0.987 -0.626 RESID 21 (T): -3.062 -0.136 0.966 -0.767 0.804 -0.120 RESID 22 (I): 1.463 -0.046 -0.683 0.593 0.842 0.143 RESID 23 (W): -3.349 0.042 0.847 -0.373 -0.266 -0.776 RESID 24 (L): -0.536 -0.033 -0.233 -0.838 1.891 -0.358 RESID 25 (T): -0.651 -0.360 0.580 0.972 -1.056 0.331 RESID 26 (V): -3.435 0.031 -0.218 -1.223 0.327 -0.198 RESID 27 (R): -0.649 0.240 1.444 -0.038 3.615 -0.612 RESID 28 (P): ----- -0.010 -2.255 -0.349 0.682 ----- RESID 29 (D): -3.972 0.034 -1.225 -2.232 -0.915 -0.405 RESID 30 (M): 0.654 0.088 0.351 -0.611 0.980 -0.332 RESID 31 (T): -4.496 -0.060 0.552 -1.843 0.712 -0.029 RESID 32 (V): -3.147 -0.150 0.823 -0.472 -0.266 -0.912 RESID 33 (A): 0.406 0.101 0.574 0.398 0.021 0.428 RESID 34 (S): 0.020 0.197 0.461 0.067 0.893 -0.149 RESID 35 (L): 4.950 0.023 -0.579 0.395 0.562 -0.122 RESID 36 (K): -1.330 0.842 1.928 -1.129 2.106 0.543 RESID 37 (D): -1.204 0.197 -0.584 0.083 0.027 -0.572 RESID 38 (M): 3.679 0.024 -0.523 -0.197 1.019 -0.382 RESID 39 (V): -3.292 0.212 0.555 -1.004 0.229 0.160 RESID 40 (F): 2.855 0.108 0.798 -1.718 -0.551 0.007 RESID 41 (L): 1.814 -0.111 0.626 0.291 0.251 -0.716 RESID 42 (D): -2.494 0.113 0.014 -0.042 0.389 -0.530 RESID 43 (Y): -0.537 -0.546 0.372 0.689 0.494 -0.002 RESID 44 (G): -0.214 ----- -0.695 0.194 ----- -0.169 RESID 45 (F): -2.683 0.838 -1.976 -3.761 -0.924 -1.587 RESID 46 (P): ----- -0.527 ----- ----- ----- ----- RESID 47 (P): ----- -0.160 1.150 1.382 1.027 ----- RESID 48 (V): -5.847 0.173 -1.107 -0.927 -0.118 0.021 RESID 49 (L): -0.926 0.264 -1.867 -2.235 -1.541 0.391 RESID 50 (Q): -1.589 -0.309 ----- 0.549 3.528 -0.982 RESID 52 (W): ----- -0.656 -1.144 -0.406 -1.406 ----- RESID 53 (V): 1.564 -0.888 -0.847 -4.879 1.626 -0.972 RESID 54 (I): -3.627 0.286 ----- -0.084 -0.262 -0.574 RESID 55 (G): ----- ----- 0.233 1.215 ----- ----- RESID 56 (Q): -6.579 -0.524 -0.206 2.065 0.563 0.701 RESID 57 (R): -1.138 0.304 -0.677 -1.279 -1.550 1.085 RESID 58 (L): -11.541 -0.628 ----- ----- ----- -0.196 RESID 59 (A): -7.222 0.194 ----- -1.135 -0.758 -0.342 RESID 60 (R): -5.921 0.365 1.488 -0.860 -0.926 -0.151 RESID 61 (D): -9.004 -0.152 -0.356 1.351 1.208 -0.630 RESID 62 (Q): -4.583 0.376 -0.304 -0.781 -0.428 0.172 RESID 63 (E): -0.219 0.380 0.020 -1.004 0.750 0.253 RESID 64 (T): -9.115 0.438 1.794 -3.255 2.402 -0.263 RESID 65 (L): -2.161 -0.050 1.710 0.772 -2.013 -0.756 RESID 66 (H): 2.595 0.026 1.674 1.244 1.151 0.531 RESID 67 (S): 2.310 0.050 -0.569 0.824 -0.353 0.249 RESID 68 (H): -0.810 0.165 -1.635 0.139 0.945 -0.631 RESID 69 (G): -0.729 ----- -0.165 0.714 ----- -0.257 RESID 70 (V): 1.237 0.079 -1.199 2.880 -0.825 0.137 RESID 71 (R): -3.276 0.513 -0.765 -1.933 4.161 1.193 RESID 72 (Q): 5.891 0.474 -0.350 1.038 1.040 1.419 RESID 73 (N): -0.123 0.450 1.046 0.601 0.382 0.454 RESID 74 (G): 4.706 ----- 1.484 0.923 ----- 1.232 RESID 75 (D): 1.838 0.452 -0.441 2.757 -0.507 0.669 RESID 76 (S): -5.209 0.440 0.772 0.665 1.714 -0.014 RESID 77 (A): -4.628 0.103 -0.918 0.697 1.700 -0.477 RESID 78 (Y): -0.524 -0.538 -1.164 0.870 -0.714 0.171 RESID 79 (L): -2.855 -0.879 -0.805 -0.716 -3.356 -1.201 RESID 80 (Y): -0.071 ----- ----- 0.301 -4.680 -0.603 RESID 81 (L): ----- -0.273 ----- -1.244 -2.530 ----- RESID 82 (L): 0.250 -0.115 -0.128 0.277 -0.334 1.035 RESID 83 (S): -1.839 0.175 0.064 -1.010 1.117 -0.028 RESID 84 (A): -2.195 0.287 0.128 -0.504 0.259 0.090 RESID 85 (R): -3.605 0.019 -1.035 0.313 -0.246 0.068 RESID 86 (N): -2.852 0.143 0.784 0.299 1.008 -0.212 RESID 87 (T): -2.249 -0.045 -0.097 -0.125 0.012 -0.153 RESID 88 (S): -5.284 0.035 -1.315 0.262 0.166 -0.237 RESID 89 (L): -1.850 0.273 -1.894 -0.810 0.629 -0.339 DATA CS_STAT_INFO N RMS: 3.805 ppm Count: 78 Average Difference: 1.170 +/- 3.644 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 90 Average Difference: -0.034 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 76 Average Difference: 0.147 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 85 Average Difference: 0.044 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 80 Average Difference: -0.191 +/- 1.373 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 78 Average Difference: 0.052 +/- 0.595 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.284 0.170 RESID 2 (P): CA 62.487 62.487 64.076 -1.589 RESID 2 (P): CB 32.601 32.601 32.058 0.543 RESID 3 (T): HA 4.371 4.371 4.525 -0.154 RESID 3 (T): C 173.814 173.814 173.641 0.173 RESID 3 (T): CA 62.259 62.259 60.498 1.761 RESID 3 (T): CB 69.831 69.831 70.969 -1.138 RESID 4 (Q): N 122.555 122.555 121.087 1.468 RESID 4 (Q): HA 4.387 4.387 4.302 0.085 RESID 4 (Q): C 174.673 174.673 176.015 -1.342 RESID 4 (Q): CA 55.794 55.794 56.170 -0.377 RESID 4 (Q): CB 30.059 30.059 29.084 0.975 RESID 4 (Q): H 8.496 8.496 8.490 0.006 RESID 5 (D): N 120.261 120.261 122.059 -1.798 RESID 5 (D): HA 4.838 4.838 4.723 0.115 RESID 5 (D): C 176.245 176.245 175.831 0.414 RESID 5 (D): CA 54.537 54.537 53.550 0.987 RESID 5 (D): CB 41.754 41.754 42.061 -0.307 RESID 5 (D): H 7.927 7.927 8.312 -0.385 RESID 6 (I): N 118.229 118.229 115.344 2.885 RESID 6 (I): HA 4.675 4.675 4.724 -0.049 RESID 6 (I): C 174.352 174.352 174.499 -0.147 RESID 6 (I): CA 59.262 59.262 59.217 0.045 RESID 6 (I): CB 42.503 42.503 41.130 1.373 RESID 6 (I): H 9.113 9.113 9.192 -0.079 RESID 7 (R): N 123.019 123.019 122.668 0.351 RESID 7 (R): HA 5.082 5.082 5.169 -0.087 RESID 7 (R): C 173.889 173.889 175.020 -1.131 RESID 7 (R): CA 54.860 54.860 55.075 -0.215 RESID 7 (R): CB 30.423 30.423 31.467 -1.044 RESID 7 (R): H 8.704 8.704 8.892 -0.188 RESID 8 (L): N 130.483 130.483 126.014 4.469 RESID 8 (L): HA 4.742 4.742 4.466 0.276 RESID 8 (L): C 174.510 174.510 174.581 -0.071 RESID 8 (L): CA 53.539 53.539 53.242 0.297 RESID 8 (L): CB 47.099 47.099 45.116 1.983 RESID 8 (L): H 9.566 9.566 9.357 0.209 RESID 9 (W): N 130.399 130.399 126.556 3.843 RESID 9 (W): HA 5.181 5.181 5.449 -0.268 RESID 9 (W): C 175.670 175.670 175.155 0.515 RESID 9 (W): CA 57.128 57.128 53.494 3.634 RESID 9 (W): CB 30.960 30.960 30.657 0.303 RESID 9 (W): H 8.821 8.821 7.367 1.454 RESID 10 (V): N 125.037 125.037 122.888 2.149 RESID 10 (V): HA 4.604 4.604 4.691 -0.087 RESID 10 (V): C 173.167 173.167 175.445 -2.278 RESID 10 (V): CA 60.422 60.422 60.317 0.105 RESID 10 (V): CB 34.287 34.287 34.764 -0.477 RESID 10 (V): H 9.731 9.731 8.912 0.819 RESID 11 (S): N 126.607 126.607 123.380 3.227 RESID 11 (S): HA 3.758 3.758 4.295 -0.537 RESID 11 (S): CA 62.299 62.299 59.002 3.297 RESID 11 (S): CB 62.682 62.682 62.995 -0.313 RESID 11 (S): H 9.211 9.211 8.921 0.290 RESID 12 (V): N 125.021 125.021 125.832 -0.811 RESID 12 (V): HA 4.517 4.517 4.994 -0.477 RESID 12 (V): C 174.817 174.817 174.480 0.337 RESID 12 (V): CA 60.614 60.614 60.897 -0.283 RESID 12 (V): CB 32.316 32.316 34.712 -2.396 RESID 12 (V): H 8.465 8.465 9.125 -0.660 RESID 13 (E): N 129.436 129.436 125.659 3.777 RESID 13 (E): HA 4.972 4.972 5.081 -0.109 RESID 13 (E): CA 54.600 54.600 54.065 0.535 RESID 13 (E): CB 32.428 32.428 33.920 -1.492 RESID 13 (E): H 8.650 8.650 8.933 -0.283 RESID 14 (D): N 129.228 129.228 123.232 5.996 RESID 14 (D): HA 4.648 4.648 5.287 -0.639 RESID 14 (D): C 177.187 177.187 177.042 0.145 RESID 14 (D): CA 52.532 52.532 52.725 -0.193 RESID 14 (D): CB 41.526 41.526 43.084 -1.558 RESID 14 (D): H 10.531 10.531 8.660 1.871 RESID 15 (A): N 118.952 118.952 122.329 -3.377 RESID 15 (A): HA 4.228 4.228 4.148 0.080 RESID 15 (A): C 178.364 178.364 178.731 -0.367 RESID 15 (A): CA 54.174 54.174 54.915 -0.741 RESID 15 (A): CB 18.177 18.177 18.715 -0.538 RESID 15 (A): H 8.382 8.382 8.498 -0.116 RESID 16 (Q): N 116.834 116.834 115.771 1.063 RESID 16 (Q): HA 4.334 4.334 4.228 0.106 RESID 16 (Q): C 174.890 174.890 175.798 -0.908 RESID 16 (Q): CA 55.586 55.586 55.211 0.375 RESID 16 (Q): CB 28.352 28.352 29.110 -0.758 RESID 16 (Q): H 8.142 8.142 8.177 -0.035 RESID 17 (M): N 112.753 112.753 116.134 -3.381 RESID 17 (M): HA 3.909 3.909 4.033 -0.124 RESID 17 (M): CA 57.314 57.314 55.983 1.331 RESID 17 (M): CB 29.175 29.175 30.519 -1.344 RESID 17 (M): H 8.247 8.247 8.179 0.068 RESID 18 (H): HA 4.390 4.390 4.475 -0.085 RESID 18 (H): C 173.239 173.239 175.200 -1.961 RESID 18 (H): CA 56.570 56.570 57.043 -0.473 RESID 19 (T): N 129.632 129.632 121.919 7.713 RESID 19 (T): HA 5.545 5.545 4.676 0.869 RESID 19 (T): C 174.341 174.341 174.268 0.073 RESID 19 (T): CA 60.832 60.832 62.984 -2.152 RESID 19 (T): CB 71.028 71.028 68.642 2.386 RESID 19 (T): H 9.109 9.109 8.105 1.004 RESID 20 (V): N 121.665 121.665 123.490 -1.825 RESID 20 (V): HA 4.501 4.501 4.661 -0.160 RESID 20 (V): C 173.602 173.602 174.054 -0.452 RESID 20 (V): CA 60.248 60.248 59.540 0.708 RESID 20 (V): CB 35.361 35.361 35.199 0.162 RESID 20 (V): H 8.558 8.558 8.939 -0.381 RESID 21 (T): N 116.545 116.545 118.063 -1.518 RESID 21 (T): HA 5.091 5.091 5.151 -0.060 RESID 21 (T): C 174.320 174.320 173.586 0.734 RESID 21 (T): CA 60.221 60.221 61.128 -0.907 RESID 21 (T): CB 70.340 70.340 70.044 0.296 RESID 21 (T): H 8.095 8.095 8.197 -0.102 RESID 22 (I): N 120.515 120.515 118.566 1.949 RESID 22 (I): HA 4.565 4.565 4.233 0.332 RESID 22 (I): C 172.820 172.820 173.325 -0.505 RESID 22 (I): CA 59.696 59.696 58.974 0.722 RESID 22 (I): CB 42.401 42.401 41.006 1.395 RESID 22 (I): H 8.785 8.785 8.525 0.260 RESID 23 (W): N 119.389 119.389 122.740 -3.351 RESID 23 (W): HA 5.556 5.556 5.686 -0.130 RESID 23 (W): C 176.322 176.322 175.715 0.607 RESID 23 (W): CA 55.849 55.849 55.440 0.409 RESID 23 (W): CB 31.442 31.442 31.798 -0.356 RESID 23 (W): H 8.222 8.222 9.511 -1.289 RESID 24 (L): N 122.032 122.032 123.809 -1.777 RESID 24 (L): HA 4.970 4.970 5.056 -0.086 RESID 24 (L): C 176.063 176.063 176.368 -0.305 RESID 24 (L): CA 52.922 52.922 53.372 -0.450 RESID 24 (L): CB 46.630 46.630 43.906 2.724 RESID 24 (L): H 9.252 9.252 9.720 -0.468 RESID 25 (T): N 120.424 120.424 121.973 -1.549 RESID 25 (T): HA 5.075 5.075 5.301 -0.226 RESID 25 (T): C 174.406 174.406 174.242 0.164 RESID 25 (T): CA 62.746 62.746 62.861 -0.115 RESID 25 (T): CB 68.515 68.515 69.270 -0.755 RESID 25 (T): H 8.872 8.872 8.654 0.218 RESID 26 (V): N 118.229 118.229 122.899 -4.670 RESID 26 (V): HA 4.737 4.737 4.626 0.111 RESID 26 (V): C 173.368 173.368 173.775 -0.407 RESID 26 (V): CA 58.056 58.056 58.894 -0.838 RESID 26 (V): CB 35.815 35.815 35.389 0.425 RESID 26 (V): H 9.122 9.122 9.101 0.021 RESID 27 (R): N 116.527 116.527 116.803 -0.276 RESID 27 (R): HA 5.149 5.149 4.819 0.330 RESID 27 (R): C 176.077 176.077 174.367 1.710 RESID 27 (R): CA 52.857 52.857 52.995 -0.138 RESID 27 (R): CB 32.823 32.823 30.155 2.668 RESID 27 (R): H 7.222 7.222 8.245 -1.023 RESID 28 (P): HA 4.151 4.151 4.151 -0.000 RESID 28 (P): C 175.257 175.257 177.292 -2.035 RESID 28 (P): CA 65.025 65.025 65.061 -0.036 RESID 28 (P): CB 32.056 32.056 31.053 1.003 RESID 29 (D): N 111.072 111.072 114.511 -3.439 RESID 29 (D): HA 4.553 4.553 4.618 -0.065 RESID 29 (D): C 175.709 175.709 176.856 -1.147 RESID 29 (D): CA 53.505 53.505 55.039 -1.534 RESID 29 (D): CB 39.647 39.647 40.392 -0.745 RESID 29 (D): H 8.088 8.088 8.353 -0.265 RESID 30 (M): N 120.062 120.062 119.175 0.887 RESID 30 (M): HA 4.382 4.382 4.330 0.052 RESID 30 (M): C 175.622 175.622 175.586 0.036 RESID 30 (M): CA 56.377 56.377 55.689 0.688 RESID 30 (M): CB 34.624 34.624 33.090 1.534 RESID 30 (M): H 7.624 7.624 8.371 -0.747 RESID 31 (T): N 111.012 111.012 114.239 -3.227 RESID 31 (T): HA 4.786 4.786 4.957 -0.171 RESID 31 (T): C 176.588 176.588 176.064 0.524 RESID 31 (T): CA 59.943 59.943 60.345 -0.402 RESID 31 (T): CB 70.983 70.983 71.460 -0.477 RESID 31 (T): H 8.215 8.215 8.017 0.198 RESID 32 (V): N 123.255 123.255 125.283 -2.028 RESID 32 (V): HA 3.225 3.225 3.212 0.013 RESID 32 (V): C 177.968 177.968 176.907 1.061 RESID 32 (V): CA 65.999 65.999 67.089 -1.090 RESID 32 (V): CB 30.713 30.713 31.162 -0.449 RESID 32 (V): H 8.297 8.297 8.547 -0.250 RESID 33 (A): N 122.978 122.978 122.904 0.074 RESID 33 (A): HA 3.882 3.882 3.757 0.125 RESID 33 (A): C 180.224 180.224 179.476 0.748 RESID 33 (A): CA 56.008 56.008 55.526 0.482 RESID 33 (A): CB 18.111 18.111 18.083 0.028 RESID 33 (A): H 9.131 9.131 8.632 0.499 RESID 34 (S): N 115.295 115.295 115.101 0.194 RESID 34 (S): HA 4.293 4.293 4.087 0.206 RESID 34 (S): C 177.116 177.116 176.734 0.382 RESID 34 (S): CA 62.234 62.234 61.716 0.518 RESID 34 (S): CB 63.411 63.411 62.820 0.591 RESID 34 (S): H 7.871 7.871 8.072 -0.201 RESID 35 (L): N 128.157 128.157 122.592 5.565 RESID 35 (L): HA 3.993 3.993 3.900 0.093 RESID 35 (L): C 177.717 177.717 178.324 -0.607 RESID 35 (L): CA 58.471 58.471 57.912 0.559 RESID 35 (L): CB 42.070 42.070 41.180 0.890 RESID 35 (L): H 8.162 8.162 8.204 -0.042 RESID 36 (K): N 117.875 117.875 120.437 -2.562 RESID 36 (K): HA 5.033 5.033 4.172 0.861 RESID 36 (K): C 181.061 181.061 179.016 2.045 RESID 36 (K): CA 58.738 58.738 59.834 -1.096 RESID 36 (K): CB 34.115 34.115 32.096 2.019 RESID 36 (K): H 8.632 8.632 8.413 0.219 RESID 37 (D): N 119.795 119.795 119.829 -0.034 RESID 37 (D): HA 4.648 4.648 4.473 0.175 RESID 37 (D): C 178.132 178.132 178.827 -0.695 RESID 37 (D): CA 57.836 57.836 57.545 0.291 RESID 37 (D): CB 40.913 40.913 41.002 -0.089 RESID 37 (D): H 7.717 7.717 8.040 -0.324 RESID 38 (M): N 121.795 121.795 118.890 2.905 RESID 38 (M): HA 4.155 4.155 4.130 0.025 RESID 38 (M): C 178.173 178.173 178.766 -0.593 RESID 38 (M): CA 59.353 59.353 59.578 -0.225 RESID 38 (M): CB 33.482 33.482 32.454 1.028 RESID 38 (M): H 8.140 8.140 8.483 -0.343 RESID 39 (V): N 117.909 117.909 120.492 -2.583 RESID 39 (V): HA 4.004 4.004 3.796 0.208 RESID 39 (V): C 178.553 178.553 178.090 0.463 RESID 39 (V): CA 66.942 66.942 67.532 -0.590 RESID 39 (V): CB 31.586 31.586 31.393 0.193 RESID 39 (V): H 8.572 8.572 8.646 -0.074 RESID 40 (F): N 123.823 123.823 121.573 2.250 RESID 40 (F): HA 4.557 4.557 4.531 0.026 RESID 40 (F): C 178.491 178.491 177.941 0.550 RESID 40 (F): CA 60.294 60.294 61.535 -1.242 RESID 40 (F): CB 38.633 38.633 39.068 -0.435 RESID 40 (F): H 8.707 8.707 7.746 0.961 RESID 41 (L): N 121.596 121.596 119.590 2.006 RESID 41 (L): HA 3.604 3.604 3.601 0.003 RESID 41 (L): C 178.955 178.955 178.269 0.686 RESID 41 (L): CA 58.016 58.016 57.503 0.513 RESID 41 (L): CB 41.634 41.634 41.504 0.130 RESID 41 (L): H 8.159 8.159 8.281 -0.122 RESID 42 (D): N 116.260 116.260 118.748 -2.488 RESID 42 (D): HA 4.382 4.382 4.223 0.159 RESID 42 (D): C 177.471 177.471 177.321 0.150 RESID 42 (D): CA 56.430 56.430 56.428 0.002 RESID 42 (D): CB 41.607 41.607 41.182 0.425 RESID 42 (D): H 8.026 8.026 8.545 -0.519 RESID 43 (Y): N 114.787 114.787 114.990 -0.203 RESID 43 (Y): HA 4.225 4.225 4.568 -0.343 RESID 43 (Y): C 176.379 176.379 175.732 0.647 RESID 43 (Y): CA 58.827 58.827 57.727 1.101 RESID 43 (Y): CB 39.759 39.759 38.529 1.230 RESID 43 (Y): H 8.282 8.282 8.053 0.229 RESID 44 (G): N 107.866 107.866 107.548 0.318 RESID 44 (G): C 174.338 174.338 175.206 -0.868 RESID 44 (G): CA 45.762 45.762 45.673 0.089 RESID 44 (G): H 7.826 7.826 7.823 0.003 RESID 45 (F): N 119.343 119.343 121.834 -2.491 RESID 45 (F): HA 5.388 5.388 4.741 0.647 RESID 45 (F): C 172.635 172.635 174.891 -2.256 RESID 45 (F): CA 51.988 51.988 54.287 -2.299 RESID 45 (F): CB 37.800 37.800 38.337 -0.536 RESID 45 (F): H 6.212 6.212 7.742 -1.530 RESID 46 (P): HA 4.212 4.212 4.778 -0.566 RESID 47 (P): HA 4.176 4.176 4.330 -0.154 RESID 47 (P): C 178.700 178.700 178.323 0.377 RESID 47 (P): CA 66.726 66.726 65.281 1.445 RESID 47 (P): CB 32.743 32.743 31.703 1.040 RESID 48 (V): N 111.371 111.371 116.491 -5.120 RESID 48 (V): HA 4.082 4.082 3.834 0.248 RESID 48 (V): C 175.948 175.948 177.103 -1.155 RESID 48 (V): CA 63.796 63.796 65.040 -1.244 RESID 48 (V): CB 31.501 31.501 31.953 -0.452 RESID 48 (V): H 7.862 7.862 7.847 0.015 RESID 49 (L): N 117.787 117.787 118.097 -0.310 RESID 49 (L): HA 4.517 4.517 4.231 0.286 RESID 49 (L): C 175.490 175.490 176.981 -1.491 RESID 49 (L): CA 53.901 53.901 56.639 -2.738 RESID 49 (L): CB 40.992 40.992 42.288 -1.296 RESID 49 (L): H 7.648 7.648 7.426 0.222 RESID 50 (Q): N 117.064 117.064 118.575 -1.511 RESID 50 (Q): HA 4.170 4.170 4.660 -0.490 RESID 50 (Q): CA 56.010 56.010 55.534 0.476 RESID 50 (Q): CB 31.370 31.370 28.730 2.640 RESID 50 (Q): H 7.376 7.376 7.848 -0.472 RESID 52 (W): HA 4.353 4.353 5.302 -0.949 RESID 52 (W): C 174.868 174.868 176.839 -1.971 RESID 52 (W): CA 56.727 56.727 57.096 -0.369 RESID 52 (W): CB 28.934 28.934 30.877 -1.943 RESID 53 (V): N 126.326 126.326 124.114 2.212 RESID 53 (V): HA 3.677 3.677 4.445 -0.768 RESID 53 (V): C 173.943 173.943 174.411 -0.468 RESID 53 (V): CA 57.070 57.070 61.903 -4.833 RESID 53 (V): CB 34.037 34.037 34.461 -0.424 RESID 53 (V): H 8.525 8.525 9.498 -0.973 RESID 54 (I): N 122.310 122.310 126.408 -4.098 RESID 54 (I): HA 4.654 4.654 4.591 0.063 RESID 54 (I): CA 60.762 60.762 60.280 0.482 RESID 54 (I): CB 41.000 41.000 41.240 -0.240 RESID 54 (I): H 8.006 8.006 8.465 -0.459 RESID 55 (G): C 175.471 175.471 175.639 -0.168 RESID 55 (G): CA 48.013 48.013 46.667 1.346 RESID 56 (Q): N 111.690 111.690 118.333 -6.643 RESID 56 (Q): HA 3.927 3.927 4.190 -0.263 RESID 56 (Q): C 175.683 175.683 175.906 -0.223 RESID 56 (Q): CA 57.041 57.041 58.061 -1.020 RESID 56 (Q): CB 28.691 28.691 29.077 -0.386 RESID 56 (Q): H 8.972 8.972 8.292 0.680 RESID 57 (R): N 120.629 120.629 115.022 5.607 RESID 57 (R): HA 4.506 4.506 4.530 -0.024 RESID 57 (R): C 175.232 175.232 174.111 1.121 RESID 57 (R): CA 55.676 55.676 54.078 1.598 RESID 57 (R): CB 29.239 29.239 32.830 -3.591 RESID 57 (R): H 8.505 8.505 8.101 0.404 RESID 58 (L): N 114.814 114.814 121.268 -6.454 RESID 58 (L): HA 3.767 3.767 4.297 -0.530 RESID 58 (L): H 8.371 8.371 8.533 -0.162 RESID 59 (A): N 115.826 115.826 126.188 -10.362 RESID 59 (A): HA 4.302 4.302 4.350 -0.048 RESID 59 (A): CA 52.526 52.526 51.378 1.148 RESID 59 (A): CB 18.074 18.074 17.722 0.352 RESID 59 (A): H 7.955 7.955 8.840 -0.885 RESID 60 (R): N 115.166 115.166 120.770 -5.604 RESID 60 (R): HA 4.507 4.507 4.246 0.261 RESID 60 (R): C 178.429 178.429 177.430 0.999 RESID 60 (R): CA 55.323 55.323 56.716 -1.393 RESID 60 (R): CB 29.089 29.089 31.162 -2.073 RESID 60 (R): H 7.917 7.917 7.971 -0.054 RESID 61 (D): N 119.389 119.389 126.118 -6.729 RESID 61 (D): HA 4.214 4.214 4.320 -0.106 RESID 61 (D): C 176.880 176.880 178.057 -1.177 RESID 61 (D): CA 57.979 57.979 57.633 0.346 RESID 61 (D): CB 41.514 41.514 40.482 1.032 RESID 61 (D): H 8.309 8.309 8.881 -0.572 RESID 62 (Q): N 113.090 113.090 115.159 -2.069 RESID 62 (Q): HA 4.465 4.465 4.186 0.279 RESID 62 (Q): C 176.397 176.397 176.134 0.263 RESID 62 (Q): CA 56.350 56.350 56.951 -0.601 RESID 62 (Q): CB 28.096 28.096 28.434 -0.338 RESID 62 (Q): H 8.611 8.611 8.508 0.103 RESID 63 (E): N 119.851 119.851 119.730 0.121 RESID 63 (E): HA 4.557 4.557 4.373 0.184 RESID 63 (E): C 176.236 176.236 176.734 -0.498 RESID 63 (E): CA 55.369 55.369 55.781 -0.412 RESID 63 (E): CB 31.040 31.040 31.040 0.000 RESID 63 (E): H 7.885 7.885 7.448 0.437 RESID 64 (T): N 108.125 108.125 116.215 -8.090 RESID 64 (T): HA 4.988 4.988 4.776 0.212 RESID 64 (T): C 178.372 178.372 176.414 1.958 RESID 64 (T): CA 59.940 59.940 61.754 -1.814 RESID 64 (T): CB 71.802 71.802 70.140 1.662 RESID 64 (T): H 8.368 8.368 8.418 -0.050 RESID 65 (L): N 122.800 122.800 123.292 -0.492 RESID 65 (L): HA 3.943 3.943 4.133 -0.191 RESID 65 (L): C 180.730 180.730 179.782 0.948 RESID 65 (L): CA 58.964 58.964 58.169 0.795 RESID 65 (L): CB 39.337 39.337 41.339 -2.002 RESID 65 (L): H 8.679 8.679 9.289 -0.610 RESID 66 (H): N 121.587 121.587 119.277 2.310 RESID 66 (H): HA 4.392 4.392 4.224 0.168 RESID 66 (H): C 179.970 179.970 178.295 1.675 RESID 66 (H): CA 60.281 60.281 59.982 0.299 RESID 66 (H): CB 30.891 30.891 29.704 1.187 RESID 66 (H): H 9.432 9.432 8.957 0.475 RESID 67 (S): N 117.711 117.711 114.876 2.835 RESID 67 (S): HA 4.226 4.226 4.171 0.055 RESID 67 (S): C 175.051 175.051 175.692 -0.641 RESID 67 (S): CA 61.625 61.625 61.491 0.134 RESID 67 (S): CB 62.901 62.901 62.948 -0.047 RESID 67 (S): H 8.211 8.211 8.713 -0.502 RESID 68 (H): N 119.139 119.139 117.410 1.729 RESID 68 (H): HA 4.658 4.658 4.530 0.128 RESID 68 (H): C 174.308 174.308 175.499 -1.191 RESID 68 (H): CA 56.928 56.928 56.943 -0.015 RESID 68 (H): CB 30.638 30.638 29.901 0.737 RESID 68 (H): H 7.607 7.607 8.242 -0.635 RESID 69 (G): N 106.147 106.147 106.754 -0.607 RESID 69 (G): C 173.849 173.849 174.477 -0.628 RESID 69 (G): CA 45.692 45.692 45.249 0.443 RESID 69 (G): H 7.894 7.894 7.787 0.107 RESID 70 (V): N 121.814 121.814 121.659 0.155 RESID 70 (V): HA 3.980 3.980 4.143 -0.163 RESID 70 (V): C 174.721 174.721 174.389 0.332 RESID 70 (V): CA 63.533 63.533 61.653 1.880 RESID 70 (V): CB 30.386 30.386 30.394 -0.008 RESID 70 (V): H 7.384 7.384 7.529 -0.145 RESID 71 (R): N 123.713 123.713 125.269 -1.556 RESID 71 (R): HA 4.575 4.575 4.342 0.233 RESID 71 (R): C 175.249 175.249 175.277 -0.028 RESID 71 (R): CA 56.102 56.102 56.206 -0.104 RESID 71 (R): CB 35.020 35.020 31.571 3.449 RESID 71 (R): H 9.319 9.319 7.842 1.477 RESID 72 (Q): N 119.592 119.592 114.856 4.736 RESID 72 (Q): HA 4.832 4.832 4.450 0.382 RESID 72 (Q): C 173.470 173.470 173.515 -0.045 RESID 72 (Q): CA 54.329 54.329 53.910 0.419 RESID 72 (Q): CB 32.503 32.503 31.634 0.869 RESID 72 (Q): H 8.935 8.935 7.696 1.239 RESID 73 (N): N 118.123 118.123 118.650 -0.527 RESID 73 (N): HA 4.862 4.862 4.679 0.183 RESID 73 (N): C 177.428 177.428 176.688 0.740 RESID 73 (N): CA 54.541 54.541 53.529 1.012 RESID 73 (N): CB 38.640 38.640 38.706 -0.066 RESID 73 (N): H 8.744 8.744 8.261 0.483 RESID 74 (G): N 111.694 111.694 106.508 5.186 RESID 74 (G): C 174.666 174.666 173.732 0.934 RESID 74 (G): CA 45.472 45.472 45.278 0.194 RESID 74 (G): H 9.779 9.779 8.748 1.031 RESID 75 (D): N 122.267 122.267 119.347 2.920 RESID 75 (D): HA 4.884 4.884 4.619 0.265 RESID 75 (D): C 173.996 173.996 174.625 -0.629 RESID 75 (D): CA 56.140 56.140 52.538 3.602 RESID 75 (D): CB 41.715 41.715 42.118 -0.403 RESID 75 (D): H 7.923 7.923 7.824 0.099 RESID 76 (S): N 111.974 111.974 112.852 -0.878 RESID 76 (S): HA 5.922 5.922 5.026 0.896 RESID 76 (S): C 174.149 174.149 172.999 1.150 RESID 76 (S): CA 57.643 57.643 57.174 0.469 RESID 76 (S): CB 67.833 67.833 66.842 0.991 RESID 76 (S): H 8.229 8.229 8.101 0.128 RESID 77 (A): N 121.293 121.293 122.281 -0.988 RESID 77 (A): HA 4.801 4.801 4.667 0.134 RESID 77 (A): C 173.571 173.571 174.012 -0.441 RESID 77 (A): CA 51.411 51.411 51.254 0.157 RESID 77 (A): CB 24.258 24.258 22.318 1.940 RESID 77 (A): H 8.672 8.672 8.697 -0.025 RESID 78 (Y): N 119.415 119.415 120.685 -1.270 RESID 78 (Y): HA 4.735 4.735 5.190 -0.455 RESID 78 (Y): C 172.382 172.382 173.341 -0.959 RESID 78 (Y): CA 57.602 57.602 56.652 0.950 RESID 78 (Y): CB 41.018 41.018 41.685 -0.667 RESID 78 (Y): H 8.521 8.521 8.293 0.228 RESID 79 (L): N 125.101 125.101 127.855 -2.754 RESID 79 (L): HA 4.030 4.030 5.220 -1.190 RESID 79 (L): C 173.140 173.140 174.225 -1.085 RESID 79 (L): CA 52.541 52.541 52.872 -0.331 RESID 79 (L): CB 42.280 42.280 45.487 -3.208 RESID 79 (L): H 8.218 8.218 9.278 -1.060 RESID 80 (Y): N 126.713 126.713 124.677 2.036 RESID 80 (Y): CA 56.561 56.561 56.518 0.043 RESID 80 (Y): CB 37.303 37.303 41.827 -4.524 RESID 80 (Y): H 9.016 9.016 9.669 -0.653 RESID 81 (L): HA 4.982 4.982 4.850 0.132 RESID 81 (L): CA 52.500 52.500 54.248 -1.748 RESID 81 (L): CB 41.961 41.961 42.287 -0.326 RESID 82 (L): N 124.459 124.459 125.213 -0.754 RESID 82 (L): HA 4.354 4.354 4.395 -0.041 RESID 82 (L): C 176.500 176.500 176.389 0.111 RESID 82 (L): CA 53.904 53.904 54.379 -0.475 RESID 82 (L): CB 42.758 42.758 42.616 0.142 RESID 82 (L): H 8.898 8.898 8.924 -0.026 RESID 83 (S): N 113.203 113.203 116.586 -3.383 RESID 83 (S): HA 4.351 4.351 4.211 0.140 RESID 83 (S): C 174.662 174.662 173.756 0.906 RESID 83 (S): CA 58.099 58.099 59.449 -1.350 RESID 83 (S): CB 64.197 64.197 62.712 1.486 RESID 83 (S): H 8.277 8.277 8.406 -0.129 RESID 84 (A): N 126.171 126.171 128.734 -2.563 RESID 84 (A): HA 4.290 4.290 4.418 -0.128 RESID 84 (A): C 177.502 177.502 175.140 2.362 RESID 84 (A): CA 52.550 52.550 51.720 0.830 RESID 84 (A): CB 19.386 19.386 20.706 -1.320 RESID 84 (A): H 8.494 8.494 7.879 0.615 RESID 85 (R): N 119.720 119.720 119.424 0.296 RESID 85 (R): HA 4.269 4.269 4.688 -0.418 RESID 85 (R): C 175.930 175.930 174.833 1.097 RESID 85 (R): CA 56.146 56.146 53.973 2.173 RESID 85 (R): CB 30.844 30.844 31.934 -1.090 RESID 85 (R): H 8.338 8.338 8.502 -0.164 RESID 86 (N): N 119.902 119.902 118.760 1.142 RESID 86 (N): HA 4.784 4.784 4.759 0.025 RESID 86 (N): C 175.451 175.451 175.926 -0.475 RESID 86 (N): CA 53.418 53.418 53.354 0.064 RESID 86 (N): CB 38.821 38.821 38.996 -0.175 RESID 86 (N): H 8.514 8.514 8.462 0.052 RESID 87 (T): N 114.204 114.204 112.605 1.599 RESID 87 (T): HA 4.306 4.306 4.105 0.201 RESID 87 (T): C 174.492 174.492 174.678 -0.186 RESID 87 (T): CA 62.025 62.025 63.893 -1.868 RESID 87 (T): CB 69.679 69.679 69.162 0.518 RESID 87 (T): H 8.131 8.131 8.679 -0.548 RESID 88 (S): N 117.855 117.855 115.253 2.602 RESID 88 (S): HA 4.498 4.498 4.637 -0.139 RESID 88 (S): C 174.238 174.238 174.058 0.180 RESID 88 (S): CA 58.503 58.503 57.168 1.335 RESID 88 (S): CB 63.837 63.837 66.025 -2.188 RESID 88 (S): H 8.310 8.310 7.725 0.585 RESID 89 (L): N 124.161 124.161 123.351 0.810 RESID 89 (L): HA 4.376 4.376 4.429 -0.053 RESID 89 (L): C 176.159 176.159 177.227 -1.068 RESID 89 (L): CA 55.251 55.251 56.511 -1.260 RESID 89 (L): CB 42.462 42.462 42.534 -0.072 RESID 89 (L): H 8.266 8.266 8.640 -0.374 N HA C CA CB H RESID 3 (T): ----- -0.154 0.173 1.761 -1.138 ----- RESID 4 (Q): 1.468 0.085 -1.342 -0.377 0.975 0.006 RESID 5 (D): -1.798 0.115 0.414 0.987 -0.307 -0.385 RESID 6 (I): 2.885 -0.049 -0.147 0.045 1.373 -0.079 RESID 7 (R): 0.351 -0.087 -1.131 -0.215 -1.044 -0.188 RESID 8 (L): 4.469 0.276 -0.071 0.297 1.983 0.209 RESID 9 (W): 3.843 -0.268 0.515 3.634 0.303 1.454 RESID 10 (V): 2.149 -0.087 -2.278 0.105 -0.477 0.819 RESID 11 (S): 3.227 -0.537 ----- 3.297 -0.313 0.290 RESID 12 (V): -0.811 -0.477 0.337 -0.283 -2.396 -0.660 RESID 13 (E): 3.777 -0.109 ----- 0.535 -1.492 -0.283 RESID 14 (D): 5.996 -0.639 0.145 -0.193 -1.558 1.871 RESID 15 (A): -3.377 0.080 -0.367 -0.741 -0.538 -0.116 RESID 16 (Q): 1.063 0.106 -0.908 0.375 -0.758 -0.035 RESID 17 (M): -3.381 -0.124 ----- 1.331 -1.344 0.068 RESID 18 (H): ----- -0.085 -1.961 -0.473 ----- ----- RESID 19 (T): 7.713 0.869 0.073 -2.152 2.386 1.004 RESID 20 (V): -1.825 -0.160 -0.452 0.708 0.162 -0.381 RESID 21 (T): -1.518 -0.060 0.734 -0.907 0.296 -0.102 RESID 22 (I): 1.949 0.332 -0.505 0.722 1.395 0.260 RESID 23 (W): -3.351 -0.130 0.607 0.409 -0.356 -1.289 RESID 24 (L): -1.777 -0.086 -0.305 -0.450 2.724 -0.468 RESID 25 (T): -1.549 -0.226 0.164 -0.115 -0.755 0.218 RESID 26 (V): -4.670 0.111 -0.407 -0.838 0.425 0.021 RESID 27 (R): -0.276 0.330 1.710 -0.138 2.668 -1.023 RESID 28 (P): ----- -0.000 -2.035 -0.036 1.003 ----- RESID 29 (D): -3.439 -0.065 -1.147 -1.534 -0.745 -0.265 RESID 30 (M): 0.887 0.052 0.036 0.688 1.534 -0.747 RESID 31 (T): -3.227 -0.171 0.524 -0.402 -0.477 0.198 RESID 32 (V): -2.028 0.013 1.061 -1.090 -0.449 -0.250 RESID 33 (A): 0.074 0.125 0.748 0.482 0.028 0.499 RESID 34 (S): 0.194 0.206 0.382 0.518 0.591 -0.201 RESID 35 (L): 5.565 0.093 -0.607 0.559 0.890 -0.042 RESID 36 (K): -2.562 0.861 2.045 -1.096 2.019 0.219 RESID 37 (D): -0.034 0.175 -0.695 0.291 -0.089 -0.324 RESID 38 (M): 2.905 0.025 -0.593 -0.225 1.028 -0.343 RESID 39 (V): -2.583 0.208 0.463 -0.590 0.193 -0.074 RESID 40 (F): 2.250 0.026 0.550 -1.242 -0.435 0.961 RESID 41 (L): 2.006 0.003 0.686 0.513 0.130 -0.122 RESID 42 (D): -2.488 0.159 0.150 0.002 0.425 -0.519 RESID 43 (Y): -0.203 -0.343 0.647 1.101 1.230 0.229 RESID 44 (G): 0.318 ----- -0.868 0.089 ----- 0.003 RESID 45 (F): -2.491 0.647 -2.256 -2.299 -0.536 -1.530 RESID 46 (P): ----- -0.566 ----- ----- ----- ----- RESID 47 (P): ----- -0.154 0.377 1.445 1.040 ----- RESID 48 (V): -5.120 0.248 -1.155 -1.244 -0.452 0.015 RESID 49 (L): -0.310 0.286 -1.491 -2.738 -1.296 0.222 RESID 50 (Q): -1.511 -0.490 ----- 0.476 2.640 -0.472 RESID 52 (W): ----- -0.949 -1.971 -0.369 -1.943 ----- RESID 53 (V): 2.212 -0.768 -0.468 -4.833 -0.424 -0.973 RESID 54 (I): -4.098 0.063 ----- 0.482 -0.240 -0.459 RESID 55 (G): ----- ----- -0.168 1.346 ----- ----- RESID 56 (Q): -6.643 -0.263 -0.223 -1.020 -0.386 0.680 RESID 57 (R): 5.607 -0.024 1.121 1.598 -3.591 0.404 RESID 58 (L): -6.454 -0.530 ----- ----- ----- -0.162 RESID 59 (A): -10.362 -0.048 ----- 1.148 0.352 -0.885 RESID 60 (R): -5.604 0.261 0.999 -1.393 -2.073 -0.054 RESID 61 (D): -6.729 -0.106 -1.177 0.346 1.032 -0.572 RESID 62 (Q): -2.069 0.279 0.263 -0.601 -0.338 0.103 RESID 63 (E): 0.121 0.184 -0.498 -0.412 0.000 0.437 RESID 64 (T): -8.090 0.212 1.958 -1.814 1.662 -0.050 RESID 65 (L): -0.492 -0.191 0.948 0.795 -2.002 -0.610 RESID 66 (H): 2.310 0.168 1.675 0.299 1.187 0.475 RESID 67 (S): 2.835 0.055 -0.641 0.134 -0.047 -0.502 RESID 68 (H): 1.729 0.128 -1.191 -0.015 0.737 -0.635 RESID 69 (G): -0.607 ----- -0.628 0.443 ----- 0.107 RESID 70 (V): 0.155 -0.163 0.332 1.880 -0.008 -0.145 RESID 71 (R): -1.556 0.233 -0.028 -0.104 3.449 1.477 RESID 72 (Q): 4.736 0.382 -0.045 0.419 0.869 1.239 RESID 73 (N): -0.527 0.183 0.740 1.012 -0.066 0.483 RESID 74 (G): 5.186 ----- 0.934 0.194 ----- 1.031 RESID 75 (D): 2.920 0.265 -0.629 3.602 -0.403 0.099 RESID 76 (S): -0.878 0.896 1.150 0.469 0.991 0.128 RESID 77 (A): -0.988 0.134 -0.441 0.157 1.940 -0.025 RESID 78 (Y): -1.270 -0.455 -0.959 0.950 -0.667 0.228 RESID 79 (L): -2.754 -1.190 -1.085 -0.331 -3.208 -1.060 RESID 80 (Y): 2.036 ----- ----- 0.043 -4.524 -0.653 RESID 81 (L): ----- 0.132 ----- -1.748 -0.326 ----- RESID 82 (L): -0.754 -0.041 0.111 -0.475 0.142 -0.026 RESID 83 (S): -3.383 0.140 0.906 -1.350 1.486 -0.129 RESID 84 (A): -2.563 -0.128 2.362 0.830 -1.320 0.615 RESID 85 (R): 0.296 -0.418 1.097 2.173 -1.090 -0.164 RESID 86 (N): 1.142 0.025 -0.475 0.064 -0.175 0.052 RESID 87 (T): 1.599 0.201 -0.186 -1.868 0.518 -0.548 RESID 88 (S): 2.602 -0.139 0.180 1.335 -2.188 0.585 RESID 89 (L): 0.810 -0.053 -1.068 -1.260 -0.072 -0.374 DATA CS_STAT_INFO N RMS: 3.381 ppm Count: 78 Average Difference: 0.343 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 90 Average Difference: -0.015 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 76 Average Difference: 0.070 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 85 Average Difference: -0.018 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 80 Average Difference: -0.004 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 78 Average Difference: 0.016 +/- 0.611 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.754 -0.300 RESID 2 (P): CA 62.487 62.487 63.496 -1.009 RESID 2 (P): CB 32.601 32.601 32.074 0.527 RESID 3 (T): HA 4.371 4.371 4.504 -0.133 RESID 3 (T): C 173.814 173.814 173.668 0.146 RESID 3 (T): CA 62.259 62.259 61.172 1.087 RESID 3 (T): CB 69.831 69.831 70.865 -1.034 RESID 4 (Q): N 122.555 122.555 122.404 0.151 RESID 4 (Q): HA 4.387 4.387 4.586 -0.199 RESID 4 (Q): C 174.673 174.673 175.394 -0.721 RESID 4 (Q): CA 55.794 55.794 55.190 0.604 RESID 4 (Q): CB 30.059 30.059 30.050 0.009 RESID 4 (Q): H 8.496 8.496 8.373 0.123 RESID 5 (D): N 120.261 120.261 122.708 -2.447 RESID 5 (D): HA 4.838 4.838 4.797 0.041 RESID 5 (D): C 176.245 176.245 175.865 0.380 RESID 5 (D): CA 54.537 54.537 53.594 0.943 RESID 5 (D): CB 41.754 41.754 42.259 -0.505 RESID 5 (D): H 7.927 7.927 8.388 -0.461 RESID 6 (I): N 118.229 118.229 115.107 3.122 RESID 6 (I): HA 4.675 4.675 4.668 0.008 RESID 6 (I): C 174.352 174.352 174.479 -0.127 RESID 6 (I): CA 59.262 59.262 59.403 -0.141 RESID 6 (I): CB 42.503 42.503 41.424 1.079 RESID 6 (I): H 9.113 9.113 9.208 -0.095 RESID 7 (R): N 123.019 123.019 122.131 0.888 RESID 7 (R): HA 5.082 5.082 4.989 0.093 RESID 7 (R): C 173.889 173.889 175.119 -1.230 RESID 7 (R): CA 54.860 54.860 55.718 -0.858 RESID 7 (R): CB 30.423 30.423 31.423 -1.000 RESID 7 (R): H 8.704 8.704 8.622 0.082 RESID 8 (L): N 130.483 130.483 125.885 4.598 RESID 8 (L): HA 4.742 4.742 4.734 0.008 RESID 8 (L): C 174.510 174.510 174.431 0.079 RESID 8 (L): CA 53.539 53.539 53.303 0.236 RESID 8 (L): CB 47.099 47.099 46.058 1.041 RESID 8 (L): H 9.566 9.566 9.494 0.072 RESID 9 (W): N 130.399 130.399 126.243 4.156 RESID 9 (W): HA 5.181 5.181 5.525 -0.344 RESID 9 (W): C 175.670 175.670 175.572 0.098 RESID 9 (W): CA 57.128 57.128 53.660 3.468 RESID 9 (W): CB 30.960 30.960 31.122 -0.162 RESID 9 (W): H 8.821 8.821 8.953 -0.132 RESID 10 (V): N 125.037 125.037 122.436 2.601 RESID 10 (V): HA 4.604 4.604 4.640 -0.036 RESID 10 (V): C 173.167 173.167 175.843 -2.676 RESID 10 (V): CA 60.422 60.422 60.828 -0.406 RESID 10 (V): CB 34.287 34.287 33.205 1.082 RESID 10 (V): H 9.731 9.731 9.196 0.535 RESID 11 (S): N 126.607 126.607 123.621 2.986 RESID 11 (S): HA 3.758 3.758 4.815 -1.057 RESID 11 (S): CA 62.299 62.299 58.409 3.890 RESID 11 (S): CB 62.682 62.682 63.265 -0.583 RESID 11 (S): H 9.211 9.211 9.261 -0.050 RESID 12 (V): N 125.021 125.021 126.402 -1.381 RESID 12 (V): HA 4.517 4.517 4.507 0.010 RESID 12 (V): C 174.817 174.817 174.611 0.206 RESID 12 (V): CA 60.614 60.614 60.640 -0.026 RESID 12 (V): CB 32.316 32.316 33.565 -1.249 RESID 12 (V): H 8.465 8.465 9.284 -0.820 RESID 13 (E): N 129.436 129.436 127.830 1.606 RESID 13 (E): HA 4.972 4.972 4.838 0.134 RESID 13 (E): CA 54.600 54.600 54.276 0.324 RESID 13 (E): CB 32.428 32.428 31.408 1.020 RESID 13 (E): H 8.650 8.650 9.070 -0.420 RESID 14 (D): N 129.228 129.228 125.171 4.057 RESID 14 (D): HA 4.648 4.648 4.590 0.058 RESID 14 (D): C 177.187 177.187 176.959 0.228 RESID 14 (D): CA 52.532 52.532 52.634 -0.102 RESID 14 (D): CB 41.526 41.526 43.059 -1.533 RESID 14 (D): H 10.531 10.531 8.716 1.815 RESID 15 (A): N 118.952 118.952 125.007 -6.055 RESID 15 (A): HA 4.228 4.228 3.947 0.281 RESID 15 (A): C 178.364 178.364 178.089 0.275 RESID 15 (A): CA 54.174 54.174 54.688 -0.514 RESID 15 (A): CB 18.177 18.177 18.824 -0.647 RESID 15 (A): H 8.382 8.382 8.573 -0.191 RESID 16 (Q): N 116.834 116.834 115.849 0.985 RESID 16 (Q): HA 4.334 4.334 4.161 0.173 RESID 16 (Q): C 174.890 174.890 176.211 -1.321 RESID 16 (Q): CA 55.586 55.586 55.612 -0.026 RESID 16 (Q): CB 28.352 28.352 28.080 0.272 RESID 16 (Q): H 8.142 8.142 8.151 -0.009 RESID 17 (M): N 112.753 112.753 114.420 -1.667 RESID 17 (M): HA 3.909 3.909 3.986 -0.077 RESID 17 (M): CA 57.314 57.314 56.213 1.101 RESID 17 (M): CB 29.175 29.175 30.296 -1.121 RESID 17 (M): H 8.247 8.247 7.938 0.309 RESID 18 (H): HA 4.390 4.390 4.664 -0.274 RESID 18 (H): C 173.239 173.239 174.296 -1.057 RESID 18 (H): CA 56.570 56.570 55.069 1.502 RESID 19 (T): N 129.632 129.632 123.404 6.228 RESID 19 (T): HA 5.545 5.545 4.896 0.649 RESID 19 (T): C 174.341 174.341 173.707 0.634 RESID 19 (T): CA 60.832 60.832 61.853 -1.021 RESID 19 (T): CB 71.028 71.028 69.277 1.751 RESID 19 (T): H 9.109 9.109 8.234 0.875 RESID 20 (V): N 121.665 121.665 126.846 -5.181 RESID 20 (V): HA 4.501 4.501 4.367 0.134 RESID 20 (V): C 173.602 173.602 174.770 -1.168 RESID 20 (V): CA 60.248 60.248 59.814 0.434 RESID 20 (V): CB 35.361 35.361 34.997 0.364 RESID 20 (V): H 8.558 8.558 9.039 -0.481 RESID 21 (T): N 116.545 116.545 119.381 -2.836 RESID 21 (T): HA 5.091 5.091 5.177 -0.086 RESID 21 (T): C 174.320 174.320 173.502 0.818 RESID 21 (T): CA 60.221 60.221 61.200 -0.979 RESID 21 (T): CB 70.340 70.340 69.552 0.788 RESID 21 (T): H 8.095 8.095 8.232 -0.137 RESID 22 (I): N 120.515 120.515 119.411 1.104 RESID 22 (I): HA 4.565 4.565 4.542 0.023 RESID 22 (I): C 172.820 172.820 173.520 -0.700 RESID 22 (I): CA 59.696 59.696 59.310 0.386 RESID 22 (I): CB 42.401 42.401 41.539 0.862 RESID 22 (I): H 8.785 8.785 8.591 0.194 RESID 23 (W): N 119.389 119.389 123.684 -4.295 RESID 23 (W): HA 5.556 5.556 5.387 0.169 RESID 23 (W): C 176.322 176.322 175.655 0.667 RESID 23 (W): CA 55.849 55.849 56.080 -0.231 RESID 23 (W): CB 31.442 31.442 30.373 1.069 RESID 23 (W): H 8.222 8.222 8.715 -0.493 RESID 24 (L): N 122.032 122.032 123.574 -1.542 RESID 24 (L): HA 4.970 4.970 5.011 -0.041 RESID 24 (L): C 176.063 176.063 176.016 0.047 RESID 24 (L): CA 52.922 52.922 53.529 -0.607 RESID 24 (L): CB 46.630 46.630 45.497 1.133 RESID 24 (L): H 9.252 9.252 9.583 -0.331 RESID 25 (T): N 120.424 120.424 121.755 -1.331 RESID 25 (T): HA 5.075 5.075 5.554 -0.479 RESID 25 (T): C 174.406 174.406 173.786 0.620 RESID 25 (T): CA 62.746 62.746 61.924 0.822 RESID 25 (T): CB 68.515 68.515 69.376 -0.861 RESID 25 (T): H 8.872 8.872 8.700 0.172 RESID 26 (V): N 118.229 118.229 120.912 -2.683 RESID 26 (V): HA 4.737 4.737 4.661 0.076 RESID 26 (V): C 173.368 173.368 173.655 -0.287 RESID 26 (V): CA 58.056 58.056 59.276 -1.220 RESID 26 (V): CB 35.815 35.815 34.297 1.518 RESID 26 (V): H 9.122 9.122 9.312 -0.190 RESID 27 (R): N 116.527 116.527 117.510 -0.983 RESID 27 (R): HA 5.149 5.149 4.907 0.242 RESID 27 (R): C 176.077 176.077 174.947 1.130 RESID 27 (R): CA 52.857 52.857 52.891 -0.034 RESID 27 (R): CB 32.823 32.823 29.279 3.544 RESID 27 (R): H 7.222 7.222 8.276 -1.054 RESID 28 (P): HA 4.151 4.151 4.266 -0.115 RESID 28 (P): C 175.257 175.257 178.190 -2.933 RESID 28 (P): CA 65.025 65.025 65.662 -0.636 RESID 28 (P): CB 32.056 32.056 31.883 0.173 RESID 29 (D): N 111.072 111.072 115.834 -4.762 RESID 29 (D): HA 4.553 4.553 4.465 0.088 RESID 29 (D): C 175.709 175.709 176.896 -1.187 RESID 29 (D): CA 53.505 53.505 55.852 -2.347 RESID 29 (D): CB 39.647 39.647 40.785 -1.138 RESID 29 (D): H 8.088 8.088 8.588 -0.500 RESID 30 (M): N 120.062 120.062 117.941 2.121 RESID 30 (M): HA 4.382 4.382 4.347 0.035 RESID 30 (M): C 175.622 175.622 175.889 -0.267 RESID 30 (M): CA 56.377 56.377 56.825 -0.448 RESID 30 (M): CB 34.624 34.624 33.828 0.796 RESID 30 (M): H 7.624 7.624 7.659 -0.035 RESID 31 (T): N 111.012 111.012 116.080 -5.068 RESID 31 (T): HA 4.786 4.786 4.676 0.110 RESID 31 (T): C 176.588 176.588 175.624 0.964 RESID 31 (T): CA 59.943 59.943 61.508 -1.565 RESID 31 (T): CB 70.983 70.983 70.638 0.345 RESID 31 (T): H 8.215 8.215 8.125 0.090 RESID 32 (V): N 123.255 123.255 126.618 -3.363 RESID 32 (V): HA 3.225 3.225 3.261 -0.036 RESID 32 (V): C 177.968 177.968 176.855 1.113 RESID 32 (V): CA 65.999 65.999 67.119 -1.120 RESID 32 (V): CB 30.713 30.713 31.145 -0.432 RESID 32 (V): H 8.297 8.297 9.400 -1.103 RESID 33 (A): N 122.978 122.978 122.814 0.164 RESID 33 (A): HA 3.882 3.882 3.780 0.102 RESID 33 (A): C 180.224 180.224 179.498 0.726 RESID 33 (A): CA 56.008 56.008 55.810 0.197 RESID 33 (A): CB 18.111 18.111 17.747 0.364 RESID 33 (A): H 9.131 9.131 8.887 0.244 RESID 34 (S): N 115.295 115.295 115.427 -0.132 RESID 34 (S): HA 4.293 4.293 4.101 0.192 RESID 34 (S): C 177.116 177.116 176.751 0.365 RESID 34 (S): CA 62.234 62.234 61.658 0.576 RESID 34 (S): CB 63.411 63.411 62.836 0.575 RESID 34 (S): H 7.871 7.871 8.074 -0.203 RESID 35 (L): N 128.157 128.157 123.990 4.167 RESID 35 (L): HA 3.993 3.993 4.068 -0.075 RESID 35 (L): C 177.717 177.717 177.913 -0.196 RESID 35 (L): CA 58.471 58.471 57.796 0.675 RESID 35 (L): CB 42.070 42.070 41.468 0.602 RESID 35 (L): H 8.162 8.162 8.298 -0.136 RESID 36 (K): N 117.875 117.875 120.505 -2.630 RESID 36 (K): HA 5.033 5.033 4.388 0.645 RESID 36 (K): C 181.061 181.061 179.194 1.867 RESID 36 (K): CA 58.738 58.738 59.872 -1.134 RESID 36 (K): CB 34.115 34.115 31.850 2.265 RESID 36 (K): H 8.632 8.632 8.670 -0.038 RESID 37 (D): N 119.795 119.795 120.417 -0.622 RESID 37 (D): HA 4.648 4.648 4.530 0.118 RESID 37 (D): C 178.132 178.132 178.874 -0.742 RESID 37 (D): CA 57.836 57.836 58.659 -0.823 RESID 37 (D): CB 40.913 40.913 40.896 0.017 RESID 37 (D): H 7.717 7.717 8.878 -1.161 RESID 38 (M): N 121.795 121.795 118.931 2.864 RESID 38 (M): HA 4.155 4.155 4.227 -0.072 RESID 38 (M): C 178.173 178.173 178.176 -0.003 RESID 38 (M): CA 59.353 59.353 59.513 -0.160 RESID 38 (M): CB 33.482 33.482 32.589 0.893 RESID 38 (M): H 8.140 8.140 8.659 -0.519 RESID 39 (V): N 117.909 117.909 121.746 -3.837 RESID 39 (V): HA 4.004 4.004 3.676 0.328 RESID 39 (V): C 178.553 178.553 177.912 0.641 RESID 39 (V): CA 66.942 66.942 66.959 -0.017 RESID 39 (V): CB 31.586 31.586 31.415 0.171 RESID 39 (V): H 8.572 8.572 8.689 -0.117 RESID 40 (F): N 123.823 123.823 121.808 2.015 RESID 40 (F): HA 4.557 4.557 4.499 0.058 RESID 40 (F): C 178.491 178.491 177.430 1.061 RESID 40 (F): CA 60.294 60.294 61.873 -1.579 RESID 40 (F): CB 38.633 38.633 38.990 -0.357 RESID 40 (F): H 8.707 8.707 8.633 0.074 RESID 41 (L): N 121.596 121.596 119.172 2.424 RESID 41 (L): HA 3.604 3.604 3.553 0.051 RESID 41 (L): C 178.955 178.955 178.283 0.672 RESID 41 (L): CA 58.016 58.016 57.475 0.541 RESID 41 (L): CB 41.634 41.634 41.334 0.300 RESID 41 (L): H 8.159 8.159 8.208 -0.049 RESID 42 (D): N 116.260 116.260 118.955 -2.695 RESID 42 (D): HA 4.382 4.382 4.190 0.192 RESID 42 (D): C 177.471 177.471 177.292 0.179 RESID 42 (D): CA 56.430 56.430 56.483 -0.053 RESID 42 (D): CB 41.607 41.607 41.177 0.430 RESID 42 (D): H 8.026 8.026 8.370 -0.344 RESID 43 (Y): N 114.787 114.787 115.075 -0.288 RESID 43 (Y): HA 4.225 4.225 4.542 -0.317 RESID 43 (Y): C 176.379 176.379 175.661 0.718 RESID 43 (Y): CA 58.827 58.827 57.563 1.264 RESID 43 (Y): CB 39.759 39.759 38.322 1.437 RESID 43 (Y): H 8.282 8.282 8.137 0.145 RESID 44 (G): N 107.866 107.866 108.741 -0.875 RESID 44 (G): C 174.338 174.338 174.859 -0.521 RESID 44 (G): CA 45.762 45.762 45.574 0.188 RESID 44 (G): H 7.826 7.826 7.931 -0.105 RESID 45 (F): N 119.343 119.343 121.206 -1.863 RESID 45 (F): HA 5.388 5.388 4.849 0.539 RESID 45 (F): C 172.635 172.635 174.751 -2.116 RESID 45 (F): CA 51.988 51.988 54.409 -2.421 RESID 45 (F): CB 37.800 37.800 37.947 -0.147 RESID 45 (F): H 6.212 6.212 7.662 -1.450 RESID 46 (P): HA 4.212 4.212 4.407 -0.195 RESID 47 (P): HA 4.176 4.176 4.342 -0.166 RESID 47 (P): C 178.700 178.700 177.618 1.082 RESID 47 (P): CA 66.726 66.726 65.600 1.126 RESID 47 (P): CB 32.743 32.743 31.577 1.166 RESID 48 (V): N 111.371 111.371 117.447 -6.076 RESID 48 (V): HA 4.082 4.082 3.912 0.170 RESID 48 (V): C 175.948 175.948 177.168 -1.220 RESID 48 (V): CA 63.796 63.796 64.494 -0.698 RESID 48 (V): CB 31.501 31.501 31.423 0.078 RESID 48 (V): H 7.862 7.862 7.803 0.059 RESID 49 (L): N 117.787 117.787 118.921 -1.134 RESID 49 (L): HA 4.517 4.517 4.193 0.324 RESID 49 (L): C 175.490 175.490 177.869 -2.379 RESID 49 (L): CA 53.901 53.901 56.371 -2.470 RESID 49 (L): CB 40.992 40.992 42.260 -1.268 RESID 49 (L): H 7.648 7.648 7.152 0.496 RESID 50 (Q): N 117.064 117.064 118.517 -1.453 RESID 50 (Q): HA 4.170 4.170 4.153 0.017 RESID 50 (Q): CA 56.010 56.010 55.974 0.036 RESID 50 (Q): CB 31.370 31.370 27.570 3.800 RESID 50 (Q): H 7.376 7.376 8.529 -1.153 RESID 52 (W): HA 4.353 4.353 5.125 -0.772 RESID 52 (W): C 174.868 174.868 176.114 -1.246 RESID 52 (W): CA 56.727 56.727 57.701 -0.974 RESID 52 (W): CB 28.934 28.934 30.433 -1.499 RESID 53 (V): N 126.326 126.326 122.984 3.342 RESID 53 (V): HA 3.677 3.677 4.345 -0.668 RESID 53 (V): C 173.943 173.943 174.363 -0.420 RESID 53 (V): CA 57.070 57.070 61.848 -4.778 RESID 53 (V): CB 34.037 34.037 33.932 0.105 RESID 53 (V): H 8.525 8.525 9.444 -0.919 RESID 54 (I): N 122.310 122.310 126.238 -3.928 RESID 54 (I): HA 4.654 4.654 4.365 0.289 RESID 54 (I): CA 60.762 60.762 59.779 0.983 RESID 54 (I): CB 41.000 41.000 41.070 -0.070 RESID 54 (I): H 8.006 8.006 7.702 0.304 RESID 55 (G): C 175.471 175.471 175.390 0.081 RESID 55 (G): CA 48.013 48.013 46.948 1.065 RESID 56 (Q): N 111.690 111.690 117.976 -6.286 RESID 56 (Q): HA 3.927 3.927 4.273 -0.346 RESID 56 (Q): C 175.683 175.683 175.705 -0.022 RESID 56 (Q): CA 57.041 57.041 57.602 -0.561 RESID 56 (Q): CB 28.691 28.691 29.115 -0.424 RESID 56 (Q): H 8.972 8.972 8.531 0.441 RESID 57 (R): N 120.629 120.629 116.088 4.541 RESID 57 (R): HA 4.506 4.506 4.536 -0.030 RESID 57 (R): C 175.232 175.232 174.439 0.793 RESID 57 (R): CA 55.676 55.676 54.211 1.465 RESID 57 (R): CB 29.239 29.239 32.649 -3.410 RESID 57 (R): H 8.505 8.505 7.826 0.679 RESID 58 (L): N 114.814 114.814 121.904 -7.090 RESID 58 (L): HA 3.767 3.767 4.339 -0.572 RESID 58 (L): H 8.371 8.371 8.664 -0.293 RESID 59 (A): N 115.826 115.826 123.972 -8.146 RESID 59 (A): HA 4.302 4.302 4.410 -0.108 RESID 59 (A): CA 52.526 52.526 52.716 -0.190 RESID 59 (A): CB 18.074 18.074 17.373 0.701 RESID 59 (A): H 7.955 7.955 8.633 -0.678 RESID 60 (R): N 115.166 115.166 121.359 -6.193 RESID 60 (R): HA 4.507 4.507 4.449 0.058 RESID 60 (R): C 178.429 178.429 176.710 1.719 RESID 60 (R): CA 55.323 55.323 55.261 0.062 RESID 60 (R): CB 29.089 29.089 31.067 -1.978 RESID 60 (R): H 7.917 7.917 8.447 -0.530 RESID 61 (D): N 119.389 119.389 128.288 -8.899 RESID 61 (D): HA 4.214 4.214 4.264 -0.050 RESID 61 (D): C 176.880 176.880 177.262 -0.382 RESID 61 (D): CA 57.979 57.979 56.648 1.331 RESID 61 (D): CB 41.514 41.514 40.243 1.271 RESID 61 (D): H 8.309 8.309 9.001 -0.692 RESID 62 (Q): N 113.090 113.090 117.287 -4.197 RESID 62 (Q): HA 4.465 4.465 4.070 0.395 RESID 62 (Q): C 176.397 176.397 176.217 0.180 RESID 62 (Q): CA 56.350 56.350 57.011 -0.661 RESID 62 (Q): CB 28.096 28.096 28.384 -0.288 RESID 62 (Q): H 8.611 8.611 8.253 0.358 RESID 63 (E): N 119.851 119.851 119.830 0.021 RESID 63 (E): HA 4.557 4.557 4.173 0.384 RESID 63 (E): C 176.236 176.236 176.363 -0.127 RESID 63 (E): CA 55.369 55.369 56.208 -0.839 RESID 63 (E): CB 31.040 31.040 30.337 0.703 RESID 63 (E): H 7.885 7.885 7.308 0.577 RESID 64 (T): N 108.125 108.125 116.767 -8.642 RESID 64 (T): HA 4.988 4.988 4.607 0.381 RESID 64 (T): C 178.372 178.372 176.950 1.422 RESID 64 (T): CA 59.940 59.940 62.636 -2.696 RESID 64 (T): CB 71.802 71.802 69.559 2.243 RESID 64 (T): H 8.368 8.368 8.330 0.038 RESID 65 (L): N 122.800 122.800 124.931 -2.131 RESID 65 (L): HA 3.943 3.943 3.988 -0.045 RESID 65 (L): C 180.730 180.730 178.891 1.839 RESID 65 (L): CA 58.964 58.964 58.291 0.673 RESID 65 (L): CB 39.337 39.337 41.164 -1.827 RESID 65 (L): H 8.679 8.679 9.476 -0.797 RESID 66 (H): N 121.587 121.587 119.626 1.961 RESID 66 (H): HA 4.392 4.392 4.575 -0.183 RESID 66 (H): C 179.970 179.970 177.940 2.030 RESID 66 (H): CA 60.281 60.281 59.023 1.258 RESID 66 (H): CB 30.891 30.891 29.297 1.594 RESID 66 (H): H 9.432 9.432 9.058 0.374 RESID 67 (S): N 117.711 117.711 114.525 3.186 RESID 67 (S): HA 4.226 4.226 4.188 0.038 RESID 67 (S): C 175.051 175.051 175.505 -0.454 RESID 67 (S): CA 61.625 61.625 61.205 0.420 RESID 67 (S): CB 62.901 62.901 62.874 0.027 RESID 67 (S): H 8.211 8.211 7.828 0.383 RESID 68 (H): N 119.139 119.139 118.286 0.853 RESID 68 (H): HA 4.658 4.658 4.379 0.279 RESID 68 (H): C 174.308 174.308 176.233 -1.925 RESID 68 (H): CA 56.928 56.928 57.358 -0.430 RESID 68 (H): CB 30.638 30.638 30.450 0.188 RESID 68 (H): H 7.607 7.607 8.008 -0.401 RESID 69 (G): N 106.147 106.147 105.549 0.598 RESID 69 (G): C 173.849 173.849 173.729 0.120 RESID 69 (G): CA 45.692 45.692 44.631 1.061 RESID 69 (G): H 7.894 7.894 8.019 -0.125 RESID 70 (V): N 121.814 121.814 121.456 0.358 RESID 70 (V): HA 3.980 3.980 3.721 0.259 RESID 70 (V): C 174.721 174.721 175.847 -1.126 RESID 70 (V): CA 63.533 63.533 63.178 0.354 RESID 70 (V): CB 30.386 30.386 30.464 -0.078 RESID 70 (V): H 7.384 7.384 7.104 0.280 RESID 71 (R): N 123.713 123.713 127.101 -3.388 RESID 71 (R): HA 4.575 4.575 4.148 0.427 RESID 71 (R): C 175.249 175.249 175.396 -0.147 RESID 71 (R): CA 56.102 56.102 56.387 -0.285 RESID 71 (R): CB 35.020 35.020 30.946 4.074 RESID 71 (R): H 9.319 9.319 8.166 1.153 RESID 72 (Q): N 119.592 119.592 116.402 3.190 RESID 72 (Q): HA 4.832 4.832 4.466 0.366 RESID 72 (Q): C 173.470 173.470 173.657 -0.187 RESID 72 (Q): CA 54.329 54.329 53.077 1.252 RESID 72 (Q): CB 32.503 32.503 31.229 1.274 RESID 72 (Q): H 8.935 8.935 7.321 1.614 RESID 73 (N): N 118.123 118.123 117.458 0.665 RESID 73 (N): HA 4.862 4.862 4.614 0.248 RESID 73 (N): C 177.428 177.428 176.065 1.363 RESID 73 (N): CA 54.541 54.541 53.118 1.423 RESID 73 (N): CB 38.640 38.640 39.116 -0.476 RESID 73 (N): H 8.744 8.744 8.150 0.594 RESID 74 (G): N 111.694 111.694 107.251 4.443 RESID 74 (G): C 174.666 174.666 172.971 1.695 RESID 74 (G): CA 45.472 45.472 44.611 0.861 RESID 74 (G): H 9.779 9.779 8.426 1.353 RESID 75 (D): N 122.267 122.267 120.131 2.136 RESID 75 (D): HA 4.884 4.884 4.605 0.279 RESID 75 (D): C 173.996 173.996 174.465 -0.469 RESID 75 (D): CA 56.140 56.140 52.856 3.284 RESID 75 (D): CB 41.715 41.715 42.736 -1.021 RESID 75 (D): H 7.923 7.923 7.174 0.749 RESID 76 (S): N 111.974 111.974 112.463 -0.489 RESID 76 (S): HA 5.922 5.922 5.747 0.175 RESID 76 (S): C 174.149 174.149 172.860 1.289 RESID 76 (S): CA 57.643 57.643 57.163 0.480 RESID 76 (S): CB 67.833 67.833 67.175 0.658 RESID 76 (S): H 8.229 8.229 8.287 -0.058 RESID 77 (A): N 121.293 121.293 122.830 -1.537 RESID 77 (A): HA 4.801 4.801 5.008 -0.207 RESID 77 (A): C 173.571 173.571 174.722 -1.151 RESID 77 (A): CA 51.411 51.411 50.702 0.709 RESID 77 (A): CB 24.258 24.258 23.296 0.962 RESID 77 (A): H 8.672 8.672 9.408 -0.736 RESID 78 (Y): N 119.415 119.415 120.316 -0.901 RESID 78 (Y): HA 4.735 4.735 5.217 -0.482 RESID 78 (Y): C 172.382 172.382 173.641 -1.259 RESID 78 (Y): CA 57.602 57.602 56.896 0.706 RESID 78 (Y): CB 41.018 41.018 41.498 -0.480 RESID 78 (Y): H 8.521 8.521 8.220 0.301 RESID 79 (L): N 125.101 125.101 127.298 -2.197 RESID 79 (L): HA 4.030 4.030 4.800 -0.770 RESID 79 (L): C 173.140 173.140 174.533 -1.393 RESID 79 (L): CA 52.541 52.541 53.113 -0.572 RESID 79 (L): CB 42.280 42.280 44.840 -2.560 RESID 79 (L): H 8.218 8.218 9.105 -0.887 RESID 80 (Y): N 126.713 126.713 126.256 0.457 RESID 80 (Y): CA 56.561 56.561 56.637 -0.076 RESID 80 (Y): CB 37.303 37.303 40.092 -2.789 RESID 80 (Y): H 9.016 9.016 9.125 -0.109 RESID 81 (L): HA 4.982 4.982 4.971 0.011 RESID 81 (L): CA 52.500 52.500 52.993 -0.493 RESID 81 (L): CB 41.961 41.961 44.404 -2.443 RESID 82 (L): N 124.459 124.459 121.720 2.739 RESID 82 (L): HA 4.354 4.354 4.406 -0.052 RESID 82 (L): C 176.500 176.500 176.820 -0.320 RESID 82 (L): CA 53.904 53.904 52.940 0.964 RESID 82 (L): CB 42.758 42.758 43.209 -0.451 RESID 82 (L): H 8.898 8.898 8.253 0.645 RESID 83 (S): N 113.203 113.203 113.728 -0.525 RESID 83 (S): HA 4.351 4.351 4.156 0.195 RESID 83 (S): C 174.662 174.662 174.981 -0.319 RESID 83 (S): CA 58.099 58.099 59.292 -1.193 RESID 83 (S): CB 64.197 64.197 62.815 1.382 RESID 83 (S): H 8.277 8.277 8.309 -0.032 RESID 84 (A): N 126.171 126.171 128.412 -2.241 RESID 84 (A): HA 4.290 4.290 4.218 0.072 RESID 84 (A): C 177.502 177.502 178.265 -0.763 RESID 84 (A): CA 52.550 52.550 52.634 -0.084 RESID 84 (A): CB 19.386 19.386 19.612 -0.226 RESID 84 (A): H 8.494 8.494 8.660 -0.166 RESID 85 (R): N 119.720 119.720 122.989 -3.269 RESID 85 (R): HA 4.269 4.269 4.132 0.137 RESID 85 (R): C 175.930 175.930 176.792 -0.862 RESID 85 (R): CA 56.146 56.146 56.205 -0.059 RESID 85 (R): CB 30.844 30.844 28.302 2.542 RESID 85 (R): H 8.338 8.338 8.836 -0.498 RESID 86 (N): N 119.902 119.902 119.048 0.854 RESID 86 (N): HA 4.784 4.784 4.523 0.261 RESID 86 (N): C 175.451 175.451 175.110 0.341 RESID 86 (N): CA 53.418 53.418 53.656 -0.238 RESID 86 (N): CB 38.821 38.821 37.397 1.424 RESID 86 (N): H 8.514 8.514 8.792 -0.278 RESID 87 (T): N 114.204 114.204 110.452 3.752 RESID 87 (T): HA 4.306 4.306 4.296 0.010 RESID 87 (T): C 174.492 174.492 175.001 -0.509 RESID 87 (T): CA 62.025 62.025 61.453 0.572 RESID 87 (T): CB 69.679 69.679 69.488 0.191 RESID 87 (T): H 8.131 8.131 7.445 0.686 RESID 88 (S): N 117.855 117.855 117.619 0.236 RESID 88 (S): HA 4.498 4.498 4.316 0.182 RESID 88 (S): C 174.238 174.238 174.455 -0.217 RESID 88 (S): CA 58.503 58.503 58.577 -0.074 RESID 88 (S): CB 63.837 63.837 61.760 2.077 RESID 88 (S): H 8.310 8.310 8.689 -0.379 RESID 89 (L): N 124.161 124.161 127.705 -3.544 RESID 89 (L): HA 4.376 4.376 4.282 0.094 RESID 89 (L): C 176.159 176.159 175.743 0.416 RESID 89 (L): CA 55.251 55.251 54.978 0.273 RESID 89 (L): CB 42.462 42.462 39.505 2.957 RESID 89 (L): H 8.266 8.266 8.427 -0.161 N HA C CA CB H RESID 3 (T): ----- -0.133 0.146 1.087 -1.034 ----- RESID 4 (Q): 0.151 -0.199 -0.721 0.604 0.009 0.123 RESID 5 (D): -2.447 0.041 0.380 0.943 -0.505 -0.461 RESID 6 (I): 3.122 0.008 -0.127 -0.141 1.079 -0.095 RESID 7 (R): 0.888 0.093 -1.230 -0.858 -1.000 0.082 RESID 8 (L): 4.598 0.008 0.079 0.236 1.041 0.072 RESID 9 (W): 4.156 -0.344 0.098 3.468 -0.162 -0.132 RESID 10 (V): 2.601 -0.036 -2.676 -0.406 1.082 0.535 RESID 11 (S): 2.986 -1.057 ----- 3.890 -0.583 -0.050 RESID 12 (V): -1.381 0.010 0.206 -0.026 -1.249 -0.820 RESID 13 (E): 1.606 0.134 ----- 0.324 1.020 -0.420 RESID 14 (D): 4.057 0.058 0.228 -0.102 -1.533 1.815 RESID 15 (A): -6.055 0.281 0.275 -0.514 -0.647 -0.191 RESID 16 (Q): 0.985 0.173 -1.321 -0.026 0.272 -0.009 RESID 17 (M): -1.667 -0.077 ----- 1.101 -1.121 0.309 RESID 18 (H): ----- -0.274 -1.057 1.502 ----- ----- RESID 19 (T): 6.228 0.649 0.634 -1.021 1.751 0.875 RESID 20 (V): -5.181 0.134 -1.168 0.434 0.364 -0.481 RESID 21 (T): -2.836 -0.086 0.818 -0.979 0.788 -0.137 RESID 22 (I): 1.104 0.023 -0.700 0.386 0.862 0.194 RESID 23 (W): -4.295 0.169 0.667 -0.231 1.069 -0.493 RESID 24 (L): -1.542 -0.041 0.047 -0.607 1.133 -0.331 RESID 25 (T): -1.331 -0.479 0.620 0.822 -0.861 0.172 RESID 26 (V): -2.683 0.076 -0.287 -1.220 1.518 -0.190 RESID 27 (R): -0.983 0.242 1.130 -0.034 3.544 -1.054 RESID 28 (P): ----- -0.115 -2.933 -0.636 0.173 ----- RESID 29 (D): -4.762 0.088 -1.187 -2.347 -1.138 -0.500 RESID 30 (M): 2.121 0.035 -0.267 -0.448 0.796 -0.035 RESID 31 (T): -5.068 0.110 0.964 -1.565 0.345 0.090 RESID 32 (V): -3.363 -0.036 1.113 -1.120 -0.432 -1.103 RESID 33 (A): 0.164 0.102 0.726 0.197 0.364 0.244 RESID 34 (S): -0.132 0.192 0.365 0.576 0.575 -0.203 RESID 35 (L): 4.167 -0.075 -0.196 0.675 0.602 -0.136 RESID 36 (K): -2.630 0.645 1.867 -1.134 2.265 -0.038 RESID 37 (D): -0.622 0.118 -0.742 -0.823 0.017 -1.161 RESID 38 (M): 2.864 -0.072 -0.003 -0.160 0.893 -0.519 RESID 39 (V): -3.837 0.328 0.641 -0.017 0.171 -0.117 RESID 40 (F): 2.015 0.058 1.061 -1.579 -0.357 0.074 RESID 41 (L): 2.424 0.051 0.672 0.541 0.300 -0.049 RESID 42 (D): -2.695 0.192 0.179 -0.053 0.430 -0.344 RESID 43 (Y): -0.288 -0.317 0.718 1.264 1.437 0.145 RESID 44 (G): -0.875 ----- -0.521 0.188 ----- -0.105 RESID 45 (F): -1.863 0.539 -2.116 -2.421 -0.147 -1.450 RESID 46 (P): ----- -0.195 ----- ----- ----- ----- RESID 47 (P): ----- -0.166 1.082 1.126 1.166 ----- RESID 48 (V): -6.076 0.170 -1.220 -0.698 0.078 0.059 RESID 49 (L): -1.134 0.324 -2.379 -2.470 -1.268 0.496 RESID 50 (Q): -1.453 0.017 ----- 0.036 3.800 -1.153 RESID 52 (W): ----- -0.772 -1.246 -0.974 -1.499 ----- RESID 53 (V): 3.342 -0.668 -0.420 -4.778 0.105 -0.919 RESID 54 (I): -3.928 0.289 ----- 0.983 -0.070 0.304 RESID 55 (G): ----- ----- 0.081 1.065 ----- ----- RESID 56 (Q): -6.286 -0.346 -0.022 -0.561 -0.424 0.441 RESID 57 (R): 4.541 -0.030 0.793 1.465 -3.410 0.679 RESID 58 (L): -7.090 -0.572 ----- ----- ----- -0.293 RESID 59 (A): -8.146 -0.108 ----- -0.190 0.701 -0.678 RESID 60 (R): -6.193 0.058 1.719 0.062 -1.978 -0.530 RESID 61 (D): -8.899 -0.050 -0.382 1.331 1.271 -0.692 RESID 62 (Q): -4.197 0.395 0.180 -0.661 -0.288 0.358 RESID 63 (E): 0.021 0.384 -0.127 -0.839 0.703 0.577 RESID 64 (T): -8.642 0.381 1.422 -2.696 2.243 0.038 RESID 65 (L): -2.131 -0.045 1.839 0.673 -1.827 -0.797 RESID 66 (H): 1.961 -0.183 2.030 1.258 1.594 0.374 RESID 67 (S): 3.186 0.038 -0.454 0.420 0.027 0.383 RESID 68 (H): 0.853 0.279 -1.925 -0.430 0.188 -0.401 RESID 69 (G): 0.598 ----- 0.120 1.061 ----- -0.125 RESID 70 (V): 0.358 0.259 -1.126 0.354 -0.078 0.280 RESID 71 (R): -3.388 0.427 -0.147 -0.285 4.074 1.153 RESID 72 (Q): 3.190 0.366 -0.187 1.252 1.274 1.614 RESID 73 (N): 0.665 0.248 1.363 1.423 -0.476 0.594 RESID 74 (G): 4.443 ----- 1.695 0.861 ----- 1.353 RESID 75 (D): 2.136 0.279 -0.469 3.284 -1.021 0.749 RESID 76 (S): -0.489 0.175 1.289 0.480 0.658 -0.058 RESID 77 (A): -1.537 -0.207 -1.151 0.709 0.962 -0.736 RESID 78 (Y): -0.901 -0.482 -1.259 0.706 -0.480 0.301 RESID 79 (L): -2.197 -0.770 -1.393 -0.572 -2.560 -0.887 RESID 80 (Y): 0.457 ----- ----- -0.076 -2.789 -0.109 RESID 81 (L): ----- 0.011 ----- -0.493 -2.443 ----- RESID 82 (L): 2.739 -0.052 -0.320 0.964 -0.451 0.645 RESID 83 (S): -0.525 0.195 -0.319 -1.193 1.382 -0.032 RESID 84 (A): -2.241 0.072 -0.763 -0.084 -0.226 -0.166 RESID 85 (R): -3.269 0.137 -0.862 -0.059 2.542 -0.498 RESID 86 (N): 0.854 0.261 0.341 -0.238 1.424 -0.278 RESID 87 (T): 3.752 0.010 -0.509 0.572 0.191 0.686 RESID 88 (S): 0.236 0.182 -0.217 -0.074 2.077 -0.379 RESID 89 (L): -3.544 0.094 0.416 0.273 2.957 -0.161 DATA CS_STAT_INFO N RMS: 3.490 ppm Count: 78 Average Difference: 0.759 +/- 3.428 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 90 Average Difference: -0.051 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 76 Average Difference: 0.081 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 85 Average Difference: -0.021 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 80 Average Difference: -0.272 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 78 Average Difference: 0.047 +/- 0.607 ppm