For BMRB entry 25827: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 107.943 1.716 RESID 2 (G): C 174.061 174.061 174.557 -0.496 RESID 2 (G): CA 45.651 45.651 45.232 0.419 RESID 2 (G): H 8.539 8.539 8.515 0.024 RESID 3 (H): N 120.603 120.603 119.233 1.370 RESID 3 (H): HA 4.409 4.409 4.528 -0.119 RESID 3 (H): C 176.072 176.072 175.806 0.266 RESID 3 (H): CA 56.011 56.011 56.108 -0.097 RESID 3 (H): CB 33.362 33.362 30.905 2.457 RESID 3 (H): H 8.030 8.030 8.050 -0.020 RESID 4 (M): N 124.310 124.310 123.883 0.427 RESID 4 (M): C 176.179 176.179 177.037 -0.858 RESID 4 (M): CA 61.071 61.071 58.180 2.891 RESID 4 (M): CB 38.720 38.720 33.004 5.716 RESID 4 (M): H 8.410 8.410 8.786 -0.376 RESID 5 (Q): HA 4.296 4.296 4.520 -0.224 RESID 5 (Q): C 174.687 174.687 174.044 0.643 RESID 5 (Q): CA 56.218 56.218 56.620 -0.402 RESID 5 (Q): CB 29.561 29.561 30.789 -1.228 RESID 6 (V): N 120.095 120.095 119.835 0.260 RESID 6 (V): HA 4.347 4.347 4.433 -0.086 RESID 6 (V): C 174.807 174.807 174.756 0.051 RESID 6 (V): CA 61.418 61.418 60.810 0.608 RESID 6 (V): CB 34.320 34.320 33.363 0.957 RESID 6 (V): H 7.942 7.942 7.865 0.077 RESID 7 (A): N 130.230 130.230 130.895 -0.665 RESID 7 (A): HA 4.635 4.635 4.343 0.292 RESID 7 (A): C 174.913 174.913 176.171 -1.258 RESID 7 (A): CA 50.684 50.684 50.222 0.462 RESID 7 (A): CB 21.637 21.637 21.296 0.341 RESID 7 (A): H 8.952 8.952 8.913 0.039 RESID 8 (T): N 114.219 114.219 113.911 0.308 RESID 8 (T): HA 5.594 5.594 5.609 -0.015 RESID 8 (T): C 174.846 174.846 174.478 0.368 RESID 8 (T): CA 61.524 61.524 59.632 1.892 RESID 8 (T): CB 71.228 71.228 71.102 0.126 RESID 8 (T): H 8.211 8.211 8.151 0.060 RESID 9 (S): N 121.231 121.231 118.393 2.838 RESID 9 (S): HA 5.049 5.049 4.872 0.177 RESID 9 (S): C 172.023 172.023 172.708 -0.685 RESID 9 (S): CA 57.822 57.822 57.677 0.145 RESID 9 (S): CB 67.178 67.178 65.539 1.639 RESID 9 (S): H 9.329 9.329 8.431 0.898 RESID 10 (T): N 119.646 119.646 119.857 -0.211 RESID 10 (T): HA 5.423 5.423 5.420 0.003 RESID 10 (T): C 173.754 173.754 174.245 -0.491 RESID 10 (T): CA 61.591 61.591 60.200 1.391 RESID 10 (T): CB 70.230 70.230 69.629 0.601 RESID 10 (T): H 8.790 8.790 8.767 0.023 RESID 11 (V): N 122.726 122.726 126.565 -3.839 RESID 11 (V): HA 4.688 4.688 4.879 -0.191 RESID 11 (V): C 174.940 174.940 175.053 -0.113 RESID 11 (V): CA 59.487 59.487 59.720 -0.233 RESID 11 (V): CB 35.207 35.207 34.123 1.084 RESID 11 (V): H 8.973 8.973 8.427 0.546 RESID 12 (R): N 127.240 127.240 128.262 -1.022 RESID 12 (R): HA 4.551 4.551 4.672 -0.121 RESID 12 (R): C 175.632 175.632 175.118 0.514 RESID 12 (R): CA 55.731 55.731 55.459 0.272 RESID 12 (R): CB 31.020 31.020 31.323 -0.303 RESID 12 (R): H 9.274 9.274 8.689 0.585 RESID 13 (I): N 123.234 123.234 122.080 1.154 RESID 13 (I): HA 4.741 4.741 4.510 0.231 RESID 13 (I): C 174.540 174.540 174.953 -0.413 RESID 13 (I): CA 60.978 60.978 59.126 1.852 RESID 13 (I): CB 41.487 41.487 38.177 3.310 RESID 13 (I): H 8.210 8.210 8.492 -0.282 RESID 14 (L): N 128.287 128.287 130.365 -2.078 RESID 14 (L): HA 4.765 4.765 4.818 -0.053 RESID 14 (L): C 177.391 177.391 174.509 2.882 RESID 14 (L): CA 54.107 54.107 53.691 0.415 RESID 14 (L): CB 43.616 43.616 44.895 -1.279 RESID 14 (L): H 9.146 9.146 9.170 -0.024 RESID 15 (G): N 107.835 107.835 110.208 -2.373 RESID 15 (G): C 175.726 175.726 174.226 1.500 RESID 15 (G): CA 45.344 45.344 45.338 0.006 RESID 15 (G): H 8.515 8.515 7.901 0.614 RESID 16 (M): N 120.244 120.244 118.831 1.413 RESID 16 (M): HA 4.699 4.699 4.382 0.317 RESID 16 (M): C 177.404 177.404 176.917 0.487 RESID 16 (M): CA 57.116 57.116 57.818 -0.702 RESID 16 (M): CB 34.852 34.852 33.063 1.788 RESID 16 (M): H 8.925 8.925 8.799 0.126 RESID 17 (T): C 174.700 174.700 173.875 0.825 RESID 17 (T): CA 62.736 62.736 60.423 2.313 RESID 17 (T): CB 64.427 64.427 67.858 -3.431 RESID 18 (C): N 120.513 120.513 124.471 -3.958 RESID 18 (C): HA 4.423 4.423 3.888 0.535 RESID 18 (C): C 177.431 177.431 176.334 1.097 RESID 18 (C): CA 55.507 55.507 62.029 -6.522 RESID 18 (C): CB 42.264 42.264 27.953 14.312 RESID 18 (C): H 8.691 8.691 8.617 0.074 RESID 19 (Q): N 121.231 121.231 119.201 2.030 RESID 19 (Q): HA 4.338 4.338 3.948 0.390 RESID 19 (Q): C 175.832 175.832 177.501 -1.669 RESID 19 (Q): CA 56.583 56.583 59.597 -3.014 RESID 19 (Q): CB 30.678 30.678 27.926 2.752 RESID 19 (Q): H 8.342 8.342 8.649 -0.307 RESID 20 (S): N 116.089 116.089 115.741 0.348 RESID 20 (S): HA 4.381 4.381 4.240 0.141 RESID 20 (S): C 177.004 177.004 176.577 0.427 RESID 20 (S): H 7.953 7.953 8.434 -0.480 RESID 21 (C): N 125.147 125.147 118.757 6.390 RESID 21 (C): HA 4.082 4.082 4.215 -0.133 RESID 21 (C): C 177.004 177.004 176.462 0.542 RESID 21 (C): CA 63.162 63.162 60.753 2.409 RESID 21 (C): CB 28.854 28.854 25.648 3.206 RESID 21 (C): H 7.854 7.854 7.553 0.301 RESID 22 (V): N 118.062 118.062 123.232 -5.170 RESID 22 (V): HA 4.352 4.352 3.534 0.818 RESID 22 (V): C 177.178 177.178 178.060 -0.882 RESID 22 (V): CA 66.545 66.545 66.811 -0.266 RESID 22 (V): CB 31.730 31.730 30.793 0.937 RESID 22 (V): H 6.834 6.834 8.474 -1.640 RESID 23 (K): N 117.823 117.823 120.318 -2.495 RESID 23 (K): HA 4.082 4.082 3.892 0.190 RESID 23 (K): C 178.456 178.456 178.822 -0.366 RESID 23 (K): CA 58.794 58.794 60.220 -1.426 RESID 23 (K): CB 32.439 32.439 32.129 0.310 RESID 23 (K): H 7.936 7.936 8.367 -0.431 RESID 24 (S): N 113.895 113.895 115.121 -1.226 RESID 24 (S): HA 4.068 4.068 4.224 -0.156 RESID 24 (S): C 177.364 177.364 176.743 0.621 RESID 24 (S): CA 62.017 62.017 61.256 0.761 RESID 24 (S): CB 62.600 62.600 62.928 -0.328 RESID 24 (S): H 8.062 8.062 7.822 0.240 RESID 25 (I): N 122.845 122.845 122.237 0.608 RESID 25 (I): HA 3.542 3.542 3.760 -0.218 RESID 25 (I): C 177.537 177.537 176.997 0.540 RESID 25 (I): CA 66.012 66.012 64.420 1.592 RESID 25 (I): CB 38.791 38.791 37.922 0.869 RESID 25 (I): H 7.888 7.888 8.481 -0.593 RESID 26 (E): N 118.630 118.630 121.701 -3.071 RESID 26 (E): HA 3.628 3.628 3.972 -0.344 RESID 26 (E): C 180.041 180.041 178.992 1.049 RESID 26 (E): CA 61.178 61.178 59.856 1.322 RESID 26 (E): CB 29.601 29.601 29.103 0.498 RESID 26 (E): H 8.519 8.519 8.376 0.143 RESID 27 (D): N 119.676 119.676 120.226 -0.550 RESID 27 (D): HA 4.338 4.338 4.416 -0.078 RESID 27 (D): C 178.070 178.070 178.718 -0.648 RESID 27 (D): CA 57.529 57.529 57.143 0.386 RESID 27 (D): CB 40.423 40.423 40.949 -0.526 RESID 27 (D): H 8.973 8.973 7.912 1.061 RESID 28 (R): N 118.092 118.092 118.918 -0.826 RESID 28 (R): HA 4.181 4.181 4.091 0.090 RESID 28 (R): C 179.296 179.296 179.048 0.248 RESID 28 (R): CA 58.595 58.595 58.205 0.390 RESID 28 (R): CB 30.310 30.310 29.784 0.526 RESID 28 (R): H 7.630 7.630 7.596 0.034 RESID 29 (I): N 116.597 116.597 119.570 -2.973 RESID 29 (I): HA 3.947 3.947 3.862 0.085 RESID 29 (I): C 177.777 177.777 177.249 0.528 RESID 29 (I): CA 60.685 60.685 64.144 -3.459 RESID 29 (I): CB 35.278 35.278 38.158 -2.880 RESID 29 (I): H 8.427 8.427 8.415 0.012 RESID 30 (S): N 113.160 113.160 114.966 -1.806 RESID 30 (S): HA 4.049 4.049 4.244 -0.195 RESID 30 (S): C 173.941 173.941 175.640 -1.699 RESID 30 (S): CA 62.110 62.110 61.033 1.077 RESID 30 (S): CB 62.884 62.884 63.469 -0.585 RESID 30 (S): H 8.236 8.236 8.029 0.207 RESID 31 (N): N 115.520 115.520 119.229 -3.709 RESID 31 (N): HA 4.774 4.774 4.621 0.153 RESID 31 (N): C 175.046 175.046 175.379 -0.333 RESID 31 (N): CA 53.547 53.547 53.940 -0.393 RESID 31 (N): CB 39.997 39.997 38.860 1.137 RESID 31 (N): H 6.919 6.919 7.745 -0.826 RESID 32 (L): N 122.666 122.666 121.404 1.262 RESID 32 (L): HA 4.336 4.336 4.248 0.088 RESID 32 (L): C 177.071 177.071 176.277 0.794 RESID 32 (L): CA 54.839 54.839 54.963 -0.124 RESID 32 (L): CB 41.807 41.807 41.885 -0.078 RESID 32 (L): H 7.620 7.620 7.053 0.567 RESID 33 (K): N 125.955 125.955 124.288 1.667 RESID 33 (K): HA 4.054 4.054 4.322 -0.268 RESID 33 (K): C 176.698 176.698 177.503 -0.805 RESID 33 (K): CA 57.982 57.982 56.778 1.204 RESID 33 (K): CB 31.942 31.942 32.916 -0.974 RESID 33 (K): H 8.451 8.451 8.534 -0.083 RESID 34 (G): N 110.541 110.541 109.084 1.457 RESID 34 (G): C 173.381 173.381 174.266 -0.885 RESID 34 (G): CA 45.544 45.544 44.730 0.813 RESID 34 (G): H 8.616 8.616 8.702 -0.086 RESID 35 (I): N 119.258 119.258 116.503 2.755 RESID 35 (I): HA 4.272 4.272 4.313 -0.041 RESID 35 (I): C 176.352 176.352 175.455 0.897 RESID 35 (I): CA 58.608 58.608 61.720 -3.112 RESID 35 (I): CB 35.029 35.029 38.270 -3.241 RESID 35 (I): H 7.580 7.580 7.455 0.125 RESID 36 (I): N 130.708 130.708 127.155 3.553 RESID 36 (I): HA 4.081 4.081 4.356 -0.275 RESID 36 (I): C 176.298 176.298 176.092 0.206 RESID 36 (I): CA 61.791 61.791 61.932 -0.141 RESID 36 (I): CB 38.152 38.152 39.033 -0.881 RESID 36 (I): H 9.244 9.244 9.067 0.177 RESID 37 (S): N 111.336 111.336 111.256 0.080 RESID 37 (S): HA 4.613 4.613 4.593 0.020 RESID 37 (S): C 171.809 171.809 172.060 -0.251 RESID 37 (S): CA 57.636 57.636 58.108 -0.472 RESID 37 (S): CB 64.729 64.729 64.204 0.525 RESID 37 (S): H 8.002 8.002 7.368 0.634 RESID 38 (M): N 123.742 123.742 119.286 4.456 RESID 38 (M): HA 5.006 5.006 5.200 -0.194 RESID 38 (M): C 172.755 172.755 173.733 -0.978 RESID 38 (M): CA 54.719 54.719 54.619 0.100 RESID 38 (M): CB 35.562 35.562 37.618 -2.056 RESID 38 (M): H 8.651 8.651 8.108 0.543 RESID 39 (K): N 126.343 126.343 121.839 4.504 RESID 39 (K): HA 4.954 4.954 4.684 0.270 RESID 39 (K): C 175.872 175.872 174.349 1.523 RESID 39 (K): CA 53.907 53.907 55.514 -1.607 RESID 39 (K): CB 34.604 34.604 36.054 -1.450 RESID 39 (K): H 8.173 8.173 8.934 -0.761 RESID 40 (V): N 131.217 131.217 126.734 4.483 RESID 40 (V): HA 4.267 4.267 4.201 0.066 RESID 40 (V): C 174.327 174.327 175.216 -0.889 RESID 40 (V): CA 61.899 61.899 61.987 -0.088 RESID 40 (V): CB 32.617 32.617 32.027 0.590 RESID 40 (V): H 10.339 10.339 8.570 1.769 RESID 41 (S): N 121.440 121.440 123.935 -2.495 RESID 41 (S): HA 4.878 4.878 4.746 0.132 RESID 41 (S): C 175.179 175.179 174.778 0.401 RESID 41 (S): CA 55.359 55.359 56.830 -1.471 RESID 41 (S): CB 63.381 63.381 64.011 -0.630 RESID 41 (S): H 9.122 9.122 8.473 0.649 RESID 42 (L): N 131.575 131.575 126.616 4.959 RESID 42 (L): HA 4.805 4.805 3.998 0.807 RESID 42 (L): C 179.189 179.189 178.341 0.848 RESID 42 (L): CA 58.262 58.262 57.637 0.625 RESID 42 (L): CB 41.913 41.913 42.165 -0.252 RESID 42 (L): H 9.139 9.139 8.750 0.389 RESID 43 (E): N 117.524 117.524 117.992 -0.468 RESID 43 (E): HA 4.805 4.805 4.053 0.752 RESID 43 (E): C 178.456 178.456 178.135 0.321 RESID 43 (E): CA 59.926 59.926 58.630 1.296 RESID 43 (E): CB 29.317 29.317 28.514 0.803 RESID 43 (E): H 9.041 9.041 8.414 0.627 RESID 44 (Q): N 113.278 113.278 117.118 -3.840 RESID 44 (Q): HA 4.336 4.336 4.319 0.017 RESID 44 (Q): C 176.765 176.765 176.903 -0.138 RESID 44 (Q): CA 55.545 55.545 55.993 -0.448 RESID 44 (Q): CB 29.601 29.601 29.359 0.242 RESID 44 (Q): H 7.651 7.651 8.218 -0.567 RESID 45 (G): N 110.453 110.453 107.596 2.857 RESID 45 (G): C 174.487 174.487 173.555 0.932 RESID 45 (G): CA 47.342 47.342 45.410 1.932 RESID 45 (G): H 7.884 7.884 8.126 -0.242 RESID 46 (S): N 111.130 111.130 113.579 -2.449 RESID 46 (S): HA 5.412 5.412 5.561 -0.149 RESID 46 (S): C 171.503 171.503 172.414 -0.911 RESID 46 (S): CA 56.544 56.544 56.585 -0.041 RESID 46 (S): CB 66.327 66.327 66.263 0.064 RESID 46 (S): H 7.807 7.807 7.600 0.207 RESID 47 (A): N 120.663 120.663 121.687 -1.024 RESID 47 (A): HA 5.295 5.295 5.105 0.190 RESID 47 (A): C 175.806 175.806 176.414 -0.608 RESID 47 (A): CA 50.352 50.352 50.390 -0.038 RESID 47 (A): CB 24.951 24.951 21.798 3.153 RESID 47 (A): H 9.349 9.349 8.694 0.655 RESID 48 (T): N 117.344 117.344 121.461 -4.117 RESID 48 (T): HA 4.880 4.880 4.779 0.101 RESID 48 (T): C 173.847 173.847 173.742 0.105 RESID 48 (T): CA 62.163 62.163 62.761 -0.598 RESID 48 (T): CB 69.698 69.698 69.444 0.254 RESID 48 (T): H 8.634 8.634 8.952 -0.318 RESID 49 (V): N 129.782 129.782 127.822 1.960 RESID 49 (V): HA 4.858 4.858 4.277 0.581 RESID 49 (V): C 173.208 173.208 173.961 -0.753 RESID 49 (V): CA 59.860 59.860 61.172 -1.312 RESID 49 (V): CB 34.852 34.852 32.945 1.907 RESID 49 (V): H 9.400 9.400 9.199 0.201 RESID 50 (K): N 128.107 128.107 127.415 0.692 RESID 50 (K): HA 5.924 5.924 5.076 0.848 RESID 50 (K): C 176.671 176.671 174.582 2.089 RESID 50 (K): CA 55.052 55.052 54.704 0.348 RESID 50 (K): CB 34.355 34.355 33.767 0.587 RESID 50 (K): H 8.997 8.997 7.981 1.016 RESID 51 (Y): N 124.310 124.310 121.490 2.820 RESID 51 (Y): HA 5.551 5.551 4.759 0.792 RESID 51 (Y): C 171.343 171.343 174.129 -2.786 RESID 51 (Y): CA 55.492 55.492 57.177 -1.685 RESID 51 (Y): CB 41.452 41.452 42.819 -1.367 RESID 51 (Y): H 9.478 9.478 8.383 1.095 RESID 52 (V): N 122.068 122.068 122.555 -0.487 RESID 52 (V): HA 4.720 4.720 4.822 -0.102 RESID 52 (V): C 176.045 176.045 175.720 0.325 RESID 52 (V): CA 59.580 59.580 59.682 -0.102 RESID 52 (V): CB 32.688 32.688 31.242 1.446 RESID 52 (V): H 8.702 8.702 9.284 -0.582 RESID 53 (P): HA 4.367 4.367 4.696 -0.329 RESID 53 (P): C 177.111 177.111 178.571 -1.460 RESID 53 (P): CA 64.341 64.341 65.315 -0.974 RESID 53 (P): CB 31.940 31.940 32.163 -0.223 RESID 54 (S): N 109.924 109.924 113.617 -3.693 RESID 54 (S): HA 4.345 4.345 4.267 0.078 RESID 54 (S): C 174.580 174.580 175.883 -1.303 RESID 54 (S): CA 59.726 59.726 60.914 -1.188 RESID 54 (S): CB 62.635 62.635 62.805 -0.170 RESID 54 (S): H 7.898 7.898 8.373 -0.475 RESID 55 (V): N 121.919 121.919 120.947 0.972 RESID 55 (V): HA 4.123 4.123 3.939 0.184 RESID 55 (V): C 174.607 174.607 175.924 -1.317 RESID 55 (V): CA 63.721 63.721 64.673 -0.952 RESID 55 (V): CB 34.568 34.568 32.645 1.923 RESID 55 (V): H 8.163 8.163 7.498 0.665 RESID 56 (V): N 121.380 121.380 119.554 1.826 RESID 56 (V): HA 4.571 4.571 4.252 0.319 RESID 56 (V): C 170.477 170.477 174.401 -3.924 RESID 56 (V): CA 59.833 59.833 60.609 -0.776 RESID 56 (V): CB 35.420 35.420 33.990 1.430 RESID 56 (V): H 8.254 8.254 8.529 -0.275 RESID 57 (C): N 121.201 121.201 125.418 -4.217 RESID 57 (C): HA 5.104 5.104 4.704 0.400 RESID 57 (C): C 176.591 176.591 176.020 0.571 RESID 57 (C): CA 55.625 55.625 57.241 -1.616 RESID 57 (C): CB 30.878 30.878 28.954 1.924 RESID 57 (C): H 7.885 7.885 8.838 -0.953 RESID 58 (L): N 125.028 125.028 124.517 0.511 RESID 58 (L): HA 3.628 3.628 4.012 -0.384 RESID 58 (L): C 179.335 179.335 178.937 0.398 RESID 58 (L): CA 57.405 57.405 58.188 -0.783 RESID 58 (L): CB 41.308 41.308 41.411 -0.103 RESID 58 (L): H 8.555 8.555 8.718 -0.163 RESID 59 (Q): N 120.812 120.812 118.604 2.208 RESID 59 (Q): HA 3.969 3.969 4.054 -0.085 RESID 59 (Q): C 178.629 178.629 178.247 0.382 RESID 59 (Q): CA 59.753 59.753 59.077 0.676 RESID 59 (Q): CB 27.888 27.888 27.832 0.056 RESID 59 (Q): H 9.081 9.081 8.757 0.324 RESID 60 (Q): N 120.513 120.513 118.485 2.028 RESID 60 (Q): HA 4.161 4.161 4.083 0.078 RESID 60 (Q): C 179.002 179.002 178.431 0.571 RESID 60 (Q): CA 58.887 58.887 58.477 0.410 RESID 60 (Q): CB 28.749 28.749 28.429 0.320 RESID 60 (Q): H 7.793 7.793 7.752 0.041 RESID 61 (V): N 119.886 119.886 120.651 -0.765 RESID 61 (V): HA 3.294 3.294 3.922 -0.628 RESID 61 (V): C 177.564 177.564 178.466 -0.902 RESID 61 (V): CA 67.104 67.104 65.953 1.151 RESID 61 (V): CB 31.233 31.233 31.645 -0.412 RESID 61 (V): H 7.359 7.359 7.488 -0.129 RESID 62 (C): N 116.059 116.059 119.102 -3.043 RESID 62 (C): HA 3.804 3.804 4.056 -0.252 RESID 62 (C): C 177.630 177.630 176.371 1.259 RESID 62 (C): CA 64.667 64.667 62.565 2.102 RESID 62 (C): CB 26.513 26.513 26.252 0.261 RESID 62 (C): H 8.034 8.034 8.220 -0.186 RESID 63 (H): N 121.440 121.440 120.908 0.532 RESID 63 (H): HA 4.423 4.423 4.212 0.211 RESID 63 (H): C 178.097 178.097 177.607 0.490 RESID 63 (H): CA 59.340 59.340 60.325 -0.985 RESID 63 (H): CB 30.381 30.381 29.949 0.432 RESID 63 (H): H 8.430 8.430 8.358 0.072 RESID 64 (Q): N 118.839 118.839 118.147 0.692 RESID 64 (Q): HA 4.027 4.027 3.994 0.033 RESID 64 (Q): C 178.536 178.536 178.540 -0.004 RESID 64 (Q): CA 59.340 59.340 59.282 0.058 RESID 64 (Q): CB 28.110 28.110 28.829 -0.719 RESID 64 (Q): H 8.102 8.102 8.335 -0.233 RESID 65 (I): N 119.228 119.228 119.363 -0.135 RESID 65 (I): HA 3.685 3.685 4.008 -0.323 RESID 65 (I): C 178.656 178.656 177.311 1.345 RESID 65 (I): CA 66.052 66.052 63.007 3.045 RESID 65 (I): CB 38.365 38.365 38.161 0.204 RESID 65 (I): H 7.858 7.858 7.430 0.428 RESID 66 (G): N 109.453 109.453 108.149 1.304 RESID 66 (G): C 178.643 178.643 176.342 2.301 RESID 66 (G): CA 47.102 47.102 47.378 -0.276 RESID 66 (G): H 8.379 8.379 8.507 -0.128 RESID 67 (D): N 123.114 123.114 121.417 1.697 RESID 67 (D): HA 4.464 4.464 4.360 0.104 RESID 67 (D): C 177.497 177.497 177.357 0.140 RESID 67 (D): CA 56.557 56.557 56.327 0.230 RESID 67 (D): CB 41.097 41.097 40.385 0.712 RESID 67 (D): H 8.091 8.091 8.356 -0.265 RESID 68 (M): N 115.939 115.939 118.113 -2.174 RESID 68 (M): HA 4.297 4.297 4.299 -0.002 RESID 68 (M): C 175.739 175.739 177.157 -1.418 RESID 68 (M): CA 56.490 56.490 56.220 0.270 RESID 68 (M): CB 34.355 34.355 33.330 1.025 RESID 68 (M): H 7.576 7.576 7.501 0.075 RESID 69 (G): N 104.775 104.775 105.281 -0.506 RESID 69 (G): C 173.328 173.328 173.824 -0.496 RESID 69 (G): CA 44.785 44.785 44.300 0.485 RESID 69 (G): H 7.880 7.880 7.574 0.306 RESID 70 (F): N 118.809 118.809 120.003 -1.194 RESID 70 (F): HA 4.912 4.912 4.717 0.195 RESID 70 (F): C 173.768 173.768 173.966 -0.198 RESID 70 (F): CA 56.158 56.158 57.019 -0.861 RESID 70 (F): CB 40.636 40.636 41.536 -0.900 RESID 70 (F): H 6.905 6.905 7.352 -0.447 RESID 71 (E): N 119.497 119.497 121.096 -1.599 RESID 71 (E): HA 4.581 4.581 4.634 -0.053 RESID 71 (E): C 174.993 174.993 174.402 0.591 RESID 71 (E): CA 56.212 56.212 55.490 0.722 RESID 71 (E): CB 31.375 31.375 32.328 -0.953 RESID 71 (E): H 8.081 8.081 8.493 -0.412 RESID 72 (A): N 129.662 129.662 127.867 1.795 RESID 72 (A): HA 5.835 5.835 5.551 0.284 RESID 72 (A): C 176.179 176.179 175.811 0.368 RESID 72 (A): CA 49.992 49.992 50.653 -0.661 RESID 72 (A): CB 22.964 22.964 22.216 0.748 RESID 72 (A): H 8.925 8.925 8.483 0.442 RESID 73 (S): N 114.042 114.042 115.819 -1.777 RESID 73 (S): HA 4.716 4.716 4.813 -0.097 RESID 73 (S): C 172.675 172.675 173.695 -1.020 RESID 73 (S): CA 57.156 57.156 56.923 0.233 RESID 73 (S): CB 65.581 65.581 66.033 -0.452 RESID 73 (S): H 8.794 8.794 8.240 0.554 RESID 74 (I): N 122.487 122.487 127.672 -5.185 RESID 74 (I): HA 3.976 3.976 4.168 -0.192 RESID 74 (I): C 176.045 176.045 174.366 1.679 RESID 74 (I): CA 62.576 62.576 61.552 1.024 RESID 74 (I): CB 38.471 38.471 38.803 -0.332 RESID 74 (I): H 8.813 8.813 8.620 0.193 RESID 75 (A): N 131.516 131.516 130.646 0.870 RESID 75 (A): HA 4.464 4.464 4.648 -0.184 RESID 75 (A): C 176.045 176.045 175.310 0.735 RESID 75 (A): CA 52.229 52.229 51.404 0.826 RESID 75 (A): CB 19.842 19.842 22.003 -2.161 RESID 75 (A): H 8.400 8.400 7.791 0.609 N HA C CA CB H RESID 3 (H): 1.370 -0.119 0.266 -0.097 2.457 -0.020 RESID 4 (M): 0.427 ----- -0.858 2.891 5.716 -0.376 RESID 5 (Q): ----- -0.224 0.643 -0.402 -1.228 ----- RESID 6 (V): 0.260 -0.086 0.051 0.608 0.957 0.077 RESID 7 (A): -0.665 0.292 -1.258 0.462 0.341 0.039 RESID 8 (T): 0.308 -0.015 0.368 1.892 0.126 0.060 RESID 9 (S): 2.838 0.177 -0.685 0.145 1.639 0.898 RESID 10 (T): -0.211 0.003 -0.491 1.391 0.601 0.023 RESID 11 (V): -3.839 -0.191 -0.113 -0.233 1.084 0.546 RESID 12 (R): -1.022 -0.121 0.514 0.272 -0.303 0.585 RESID 13 (I): 1.154 0.231 -0.413 1.852 3.310 -0.282 RESID 14 (L): -2.078 -0.053 2.882 0.415 -1.279 -0.024 RESID 15 (G): -2.373 ----- 1.500 0.006 ----- 0.614 RESID 16 (M): 1.413 0.317 0.487 -0.702 1.788 0.126 RESID 17 (T): ----- ----- 0.825 2.313 -3.431 ----- RESID 18 (C): -3.958 0.535 1.097 -6.522 14.312 0.074 RESID 19 (Q): 2.030 0.390 -1.669 -3.014 2.752 -0.307 RESID 20 (S): 0.348 0.141 0.427 ----- ----- -0.480 RESID 21 (C): 6.390 -0.133 0.542 2.409 3.206 0.301 RESID 22 (V): -5.170 0.818 -0.882 -0.266 0.937 -1.640 RESID 23 (K): -2.495 0.190 -0.366 -1.426 0.310 -0.431 RESID 24 (S): -1.226 -0.156 0.621 0.761 -0.328 0.240 RESID 25 (I): 0.608 -0.218 0.540 1.592 0.869 -0.593 RESID 26 (E): -3.071 -0.344 1.049 1.322 0.498 0.143 RESID 27 (D): -0.550 -0.078 -0.648 0.386 -0.526 1.061 RESID 28 (R): -0.826 0.090 0.248 0.390 0.526 0.034 RESID 29 (I): -2.973 0.085 0.528 -3.459 -2.880 0.012 RESID 30 (S): -1.806 -0.195 -1.699 1.077 -0.585 0.207 RESID 31 (N): -3.709 0.153 -0.333 -0.393 1.137 -0.826 RESID 32 (L): 1.262 0.088 0.794 -0.124 -0.078 0.567 RESID 33 (K): 1.667 -0.268 -0.805 1.204 -0.974 -0.083 RESID 34 (G): 1.457 ----- -0.885 0.813 ----- -0.086 RESID 35 (I): 2.755 -0.041 0.897 -3.112 -3.241 0.125 RESID 36 (I): 3.553 -0.275 0.206 -0.141 -0.881 0.177 RESID 37 (S): 0.080 0.020 -0.251 -0.472 0.525 0.634 RESID 38 (M): 4.456 -0.194 -0.978 0.100 -2.056 0.543 RESID 39 (K): 4.504 0.270 1.523 -1.607 -1.450 -0.761 RESID 40 (V): 4.483 0.066 -0.889 -0.088 0.590 1.769 RESID 41 (S): -2.495 0.132 0.401 -1.471 -0.630 0.649 RESID 42 (L): 4.959 0.807 0.848 0.625 -0.252 0.389 RESID 43 (E): -0.468 0.752 0.321 1.296 0.803 0.627 RESID 44 (Q): -3.840 0.017 -0.138 -0.448 0.242 -0.567 RESID 45 (G): 2.857 ----- 0.932 1.932 ----- -0.242 RESID 46 (S): -2.449 -0.149 -0.911 -0.041 0.064 0.207 RESID 47 (A): -1.024 0.190 -0.608 -0.038 3.153 0.655 RESID 48 (T): -4.117 0.101 0.105 -0.598 0.254 -0.318 RESID 49 (V): 1.960 0.581 -0.753 -1.312 1.907 0.201 RESID 50 (K): 0.692 0.848 2.089 0.348 0.587 1.016 RESID 51 (Y): 2.820 0.792 -2.786 -1.685 -1.367 1.095 RESID 52 (V): -0.487 -0.102 0.325 -0.102 1.446 -0.582 RESID 53 (P): ----- -0.329 -1.460 -0.974 -0.223 ----- RESID 54 (S): -3.693 0.078 -1.303 -1.188 -0.170 -0.475 RESID 55 (V): 0.972 0.184 -1.317 -0.952 1.923 0.665 RESID 56 (V): 1.826 0.319 -3.924 -0.776 1.430 -0.275 RESID 57 (C): -4.217 0.400 0.571 -1.616 1.924 -0.953 RESID 58 (L): 0.511 -0.384 0.398 -0.783 -0.103 -0.163 RESID 59 (Q): 2.208 -0.085 0.382 0.676 0.056 0.324 RESID 60 (Q): 2.028 0.078 0.571 0.410 0.320 0.041 RESID 61 (V): -0.765 -0.628 -0.902 1.151 -0.412 -0.129 RESID 62 (C): -3.043 -0.252 1.259 2.102 0.261 -0.186 RESID 63 (H): 0.532 0.211 0.490 -0.985 0.432 0.072 RESID 64 (Q): 0.692 0.033 -0.004 0.058 -0.719 -0.233 RESID 65 (I): -0.135 -0.323 1.345 3.045 0.204 0.428 RESID 66 (G): 1.304 ----- 2.301 -0.276 ----- -0.128 RESID 67 (D): 1.697 0.104 0.140 0.230 0.712 -0.265 RESID 68 (M): -2.174 -0.002 -1.418 0.270 1.025 0.075 RESID 69 (G): -0.506 ----- -0.496 0.485 ----- 0.306 RESID 70 (F): -1.194 0.195 -0.198 -0.861 -0.900 -0.447 RESID 71 (E): -1.599 -0.053 0.591 0.722 -0.953 -0.412 RESID 72 (A): 1.795 0.284 0.368 -0.661 0.748 0.442 RESID 73 (S): -1.777 -0.097 -1.020 0.233 -0.452 0.554 RESID 74 (I): -5.185 -0.192 1.679 1.024 -0.332 0.193 RESID 75 (A): 0.870 -0.184 0.735 0.826 -2.161 0.609 DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 71 Average Difference: 0.061 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 77 Average Difference: -0.084 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 74 Average Difference: -0.012 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.471 ppm Count: 73 Average Difference: -0.018 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 2.338 ppm Count: 67 Average Difference: -0.496 +/- 2.302 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 71 Average Difference: -0.086 +/- 0.534 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 108.536 1.123 RESID 2 (G): C 174.061 174.061 173.107 0.954 RESID 2 (G): CA 45.651 45.651 44.601 1.050 RESID 2 (G): H 8.539 8.539 8.285 0.254 RESID 3 (H): N 120.603 120.603 119.539 1.064 RESID 3 (H): HA 4.409 4.409 4.529 -0.120 RESID 3 (H): C 176.072 176.072 174.627 1.445 RESID 3 (H): CA 56.011 56.011 55.853 0.158 RESID 3 (H): CB 33.362 33.362 30.710 2.652 RESID 3 (H): H 8.030 8.030 8.504 -0.474 RESID 4 (M): N 124.310 124.310 123.579 0.731 RESID 4 (M): C 176.179 176.179 177.121 -0.942 RESID 4 (M): CA 61.071 61.071 56.805 4.266 RESID 4 (M): CB 38.720 38.720 33.008 5.712 RESID 4 (M): H 8.410 8.410 8.628 -0.218 RESID 5 (Q): HA 4.296 4.296 4.482 -0.186 RESID 5 (Q): C 174.687 174.687 174.963 -0.276 RESID 5 (Q): CA 56.218 56.218 55.192 1.026 RESID 5 (Q): CB 29.561 29.561 29.440 0.121 RESID 6 (V): N 120.095 120.095 118.847 1.248 RESID 6 (V): HA 4.347 4.347 4.492 -0.145 RESID 6 (V): C 174.807 174.807 174.290 0.517 RESID 6 (V): CA 61.418 61.418 59.516 1.902 RESID 6 (V): CB 34.320 34.320 34.282 0.038 RESID 6 (V): H 7.942 7.942 8.338 -0.396 RESID 7 (A): N 130.230 130.230 126.338 3.892 RESID 7 (A): HA 4.635 4.635 4.939 -0.304 RESID 7 (A): C 174.913 174.913 175.780 -0.867 RESID 7 (A): CA 50.684 50.684 50.966 -0.282 RESID 7 (A): CB 21.637 21.637 21.119 0.518 RESID 7 (A): H 8.952 8.952 8.289 0.663 RESID 8 (T): N 114.219 114.219 114.069 0.150 RESID 8 (T): HA 5.594 5.594 5.417 0.177 RESID 8 (T): C 174.846 174.846 174.089 0.757 RESID 8 (T): CA 61.524 61.524 60.193 1.331 RESID 8 (T): CB 71.228 71.228 70.918 0.310 RESID 8 (T): H 8.211 8.211 8.414 -0.203 RESID 9 (S): N 121.231 121.231 118.366 2.865 RESID 9 (S): HA 5.049 5.049 4.879 0.170 RESID 9 (S): C 172.023 172.023 173.127 -1.104 RESID 9 (S): CA 57.822 57.822 57.094 0.728 RESID 9 (S): CB 67.178 67.178 65.633 1.545 RESID 9 (S): H 9.329 9.329 8.724 0.605 RESID 10 (T): N 119.646 119.646 118.861 0.785 RESID 10 (T): HA 5.423 5.423 5.473 -0.050 RESID 10 (T): C 173.754 173.754 173.807 -0.053 RESID 10 (T): CA 61.591 61.591 60.036 1.555 RESID 10 (T): CB 70.230 70.230 70.324 -0.094 RESID 10 (T): H 8.790 8.790 8.739 0.051 RESID 11 (V): N 122.726 122.726 118.967 3.759 RESID 11 (V): HA 4.688 4.688 5.321 -0.633 RESID 11 (V): C 174.940 174.940 174.126 0.814 RESID 11 (V): CA 59.487 59.487 59.135 0.352 RESID 11 (V): CB 35.207 35.207 35.714 -0.507 RESID 11 (V): H 8.973 8.973 9.208 -0.235 RESID 12 (R): N 127.240 127.240 121.716 5.524 RESID 12 (R): HA 4.551 4.551 5.224 -0.673 RESID 12 (R): C 175.632 175.632 175.352 0.280 RESID 12 (R): CA 55.731 55.731 54.093 1.638 RESID 12 (R): CB 31.020 31.020 33.157 -2.136 RESID 12 (R): H 9.274 9.274 8.934 0.340 RESID 13 (I): N 123.234 123.234 122.174 1.060 RESID 13 (I): HA 4.741 4.741 4.695 0.046 RESID 13 (I): C 174.540 174.540 174.810 -0.270 RESID 13 (I): CA 60.978 60.978 60.522 0.456 RESID 13 (I): CB 41.487 41.487 40.695 0.792 RESID 13 (I): H 8.210 8.210 8.926 -0.716 RESID 14 (L): N 128.287 128.287 129.641 -1.354 RESID 14 (L): HA 4.765 4.765 4.807 -0.042 RESID 14 (L): C 177.391 177.391 174.691 2.700 RESID 14 (L): CA 54.107 54.107 53.734 0.373 RESID 14 (L): CB 43.616 43.616 44.949 -1.333 RESID 14 (L): H 9.146 9.146 9.058 0.088 RESID 15 (G): N 107.835 107.835 110.474 -2.639 RESID 15 (G): C 175.726 175.726 174.885 0.841 RESID 15 (G): CA 45.344 45.344 45.291 0.053 RESID 15 (G): H 8.515 8.515 7.990 0.525 RESID 16 (M): N 120.244 120.244 118.992 1.252 RESID 16 (M): HA 4.699 4.699 4.311 0.388 RESID 16 (M): C 177.404 177.404 176.495 0.909 RESID 16 (M): CA 57.116 57.116 58.172 -1.056 RESID 16 (M): CB 34.852 34.852 32.955 1.897 RESID 16 (M): H 8.925 8.925 8.875 0.050 RESID 17 (T): C 174.700 174.700 174.217 0.483 RESID 17 (T): CA 62.736 62.736 60.587 2.149 RESID 17 (T): CB 64.427 64.427 68.169 -3.742 RESID 18 (C): N 120.513 120.513 124.187 -3.674 RESID 18 (C): HA 4.423 4.423 4.161 0.262 RESID 18 (C): C 177.431 177.431 176.282 1.149 RESID 18 (C): CA 55.507 55.507 60.919 -5.412 RESID 18 (C): CB 42.264 42.264 27.412 14.852 RESID 18 (C): H 8.691 8.691 8.669 0.022 RESID 19 (Q): N 121.231 121.231 119.687 1.544 RESID 19 (Q): HA 4.338 4.338 4.045 0.293 RESID 19 (Q): C 175.832 175.832 177.861 -2.029 RESID 19 (Q): CA 56.583 56.583 59.121 -2.538 RESID 19 (Q): CB 30.678 30.678 27.556 3.122 RESID 19 (Q): H 8.342 8.342 8.541 -0.199 RESID 20 (S): N 116.089 116.089 116.138 -0.049 RESID 20 (S): HA 4.381 4.381 4.246 0.135 RESID 20 (S): C 177.004 177.004 176.527 0.477 RESID 20 (S): H 7.953 7.953 8.612 -0.659 RESID 21 (C): N 125.147 125.147 119.192 5.955 RESID 21 (C): HA 4.082 4.082 3.735 0.347 RESID 21 (C): C 177.004 177.004 176.362 0.642 RESID 21 (C): CA 63.162 63.162 60.697 2.465 RESID 21 (C): CB 28.854 28.854 25.021 3.833 RESID 21 (C): H 7.854 7.854 7.281 0.573 RESID 22 (V): N 118.062 118.062 122.895 -4.833 RESID 22 (V): HA 4.352 4.352 3.471 0.881 RESID 22 (V): C 177.178 177.178 177.897 -0.719 RESID 22 (V): CA 66.545 66.545 67.210 -0.665 RESID 22 (V): CB 31.730 31.730 31.170 0.560 RESID 22 (V): H 6.834 6.834 7.874 -1.040 RESID 23 (K): N 117.823 117.823 120.186 -2.363 RESID 23 (K): HA 4.082 4.082 4.008 0.074 RESID 23 (K): C 178.456 178.456 178.741 -0.285 RESID 23 (K): CA 58.794 58.794 58.979 -0.185 RESID 23 (K): CB 32.439 32.439 31.895 0.544 RESID 23 (K): H 7.936 7.936 8.316 -0.380 RESID 24 (S): N 113.895 113.895 115.822 -1.927 RESID 24 (S): HA 4.068 4.068 4.181 -0.113 RESID 24 (S): C 177.364 177.364 176.775 0.589 RESID 24 (S): CA 62.017 62.017 62.507 -0.490 RESID 24 (S): CB 62.600 62.600 62.995 -0.395 RESID 24 (S): H 8.062 8.062 7.874 0.188 RESID 25 (I): N 122.845 122.845 118.458 4.387 RESID 25 (I): HA 3.542 3.542 3.755 -0.213 RESID 25 (I): C 177.537 177.537 177.199 0.338 RESID 25 (I): CA 66.012 66.012 64.661 1.351 RESID 25 (I): CB 38.791 38.791 37.348 1.443 RESID 25 (I): H 7.888 7.888 7.939 -0.051 RESID 26 (E): N 118.630 118.630 123.158 -4.528 RESID 26 (E): HA 3.628 3.628 3.908 -0.280 RESID 26 (E): C 180.041 180.041 178.656 1.385 RESID 26 (E): CA 61.178 61.178 59.722 1.456 RESID 26 (E): CB 29.601 29.601 29.535 0.066 RESID 26 (E): H 8.519 8.519 8.226 0.293 RESID 27 (D): N 119.676 119.676 119.764 -0.088 RESID 27 (D): HA 4.338 4.338 4.370 -0.032 RESID 27 (D): C 178.070 178.070 178.862 -0.792 RESID 27 (D): CA 57.529 57.529 57.582 -0.053 RESID 27 (D): CB 40.423 40.423 40.932 -0.509 RESID 27 (D): H 8.973 8.973 8.354 0.619 RESID 28 (R): N 118.092 118.092 119.103 -1.011 RESID 28 (R): HA 4.181 4.181 4.092 0.089 RESID 28 (R): C 179.296 179.296 179.212 0.084 RESID 28 (R): CA 58.595 58.595 59.215 -0.620 RESID 28 (R): CB 30.310 30.310 30.446 -0.136 RESID 28 (R): H 7.630 7.630 7.681 -0.051 RESID 29 (I): N 116.597 116.597 119.804 -3.207 RESID 29 (I): HA 3.947 3.947 3.685 0.262 RESID 29 (I): C 177.777 177.777 176.696 1.081 RESID 29 (I): CA 60.685 60.685 64.951 -4.266 RESID 29 (I): CB 35.278 35.278 37.795 -2.517 RESID 29 (I): H 8.427 8.427 8.303 0.124 RESID 30 (S): N 113.160 113.160 113.245 -0.085 RESID 30 (S): HA 4.049 4.049 4.157 -0.108 RESID 30 (S): C 173.941 173.941 176.205 -2.264 RESID 30 (S): CA 62.110 62.110 60.852 1.258 RESID 30 (S): CB 62.884 62.884 63.508 -0.624 RESID 30 (S): H 8.236 8.236 8.216 0.020 RESID 31 (N): N 115.520 115.520 118.483 -2.963 RESID 31 (N): HA 4.774 4.774 4.604 0.170 RESID 31 (N): C 175.046 175.046 175.311 -0.265 RESID 31 (N): CA 53.547 53.547 54.704 -1.157 RESID 31 (N): CB 39.997 39.997 38.981 1.016 RESID 31 (N): H 6.919 6.919 7.774 -0.855 RESID 32 (L): N 122.666 122.666 120.367 2.299 RESID 32 (L): HA 4.336 4.336 4.301 0.035 RESID 32 (L): C 177.071 177.071 176.000 1.071 RESID 32 (L): CA 54.839 54.839 55.643 -0.804 RESID 32 (L): CB 41.807 41.807 42.723 -0.916 RESID 32 (L): H 7.620 7.620 7.085 0.535 RESID 33 (K): N 125.955 125.955 126.350 -0.395 RESID 33 (K): HA 4.054 4.054 4.478 -0.424 RESID 33 (K): C 176.698 176.698 177.637 -0.939 RESID 33 (K): CA 57.982 57.982 55.992 1.990 RESID 33 (K): CB 31.942 31.942 33.309 -1.367 RESID 33 (K): H 8.451 8.451 8.508 -0.057 RESID 34 (G): N 110.541 110.541 107.923 2.618 RESID 34 (G): C 173.381 173.381 174.130 -0.749 RESID 34 (G): CA 45.544 45.544 45.067 0.477 RESID 34 (G): H 8.616 8.616 8.756 -0.140 RESID 35 (I): N 119.258 119.258 117.321 1.937 RESID 35 (I): HA 4.272 4.272 4.389 -0.117 RESID 35 (I): C 176.352 176.352 174.976 1.376 RESID 35 (I): CA 58.608 58.608 61.969 -3.361 RESID 35 (I): CB 35.029 35.029 38.342 -3.313 RESID 35 (I): H 7.580 7.580 7.401 0.179 RESID 36 (I): N 130.708 130.708 127.086 3.622 RESID 36 (I): HA 4.081 4.081 4.365 -0.284 RESID 36 (I): C 176.298 176.298 176.621 -0.323 RESID 36 (I): CA 61.791 61.791 61.647 0.144 RESID 36 (I): CB 38.152 38.152 38.293 -0.141 RESID 36 (I): H 9.244 9.244 8.477 0.767 RESID 37 (S): N 111.336 111.336 112.251 -0.915 RESID 37 (S): HA 4.613 4.613 4.754 -0.141 RESID 37 (S): C 171.809 171.809 172.202 -0.393 RESID 37 (S): CA 57.636 57.636 58.284 -0.648 RESID 37 (S): CB 64.729 64.729 64.774 -0.045 RESID 37 (S): H 8.002 8.002 7.799 0.203 RESID 38 (M): N 123.742 123.742 120.547 3.195 RESID 38 (M): HA 5.006 5.006 5.287 -0.281 RESID 38 (M): C 172.755 172.755 174.859 -2.104 RESID 38 (M): CA 54.719 54.719 54.605 0.114 RESID 38 (M): CB 35.562 35.562 36.825 -1.263 RESID 38 (M): H 8.651 8.651 8.243 0.408 RESID 39 (K): N 126.343 126.343 121.457 4.886 RESID 39 (K): HA 4.954 4.954 4.745 0.209 RESID 39 (K): C 175.872 175.872 174.763 1.109 RESID 39 (K): CA 53.907 53.907 55.273 -1.366 RESID 39 (K): CB 34.604 34.604 36.343 -1.739 RESID 39 (K): H 8.173 8.173 9.123 -0.950 RESID 40 (V): N 131.217 131.217 119.236 11.981 RESID 40 (V): HA 4.267 4.267 4.385 -0.118 RESID 40 (V): C 174.327 174.327 175.053 -0.726 RESID 40 (V): CA 61.899 61.899 60.589 1.310 RESID 40 (V): CB 32.617 32.617 34.129 -1.512 RESID 40 (V): H 10.339 10.339 8.352 1.987 RESID 41 (S): N 121.440 121.440 121.580 -0.140 RESID 41 (S): HA 4.878 4.878 4.797 0.081 RESID 41 (S): C 175.179 175.179 173.974 1.205 RESID 41 (S): CA 55.359 55.359 57.276 -1.917 RESID 41 (S): CB 63.381 63.381 63.961 -0.580 RESID 41 (S): H 9.122 9.122 8.653 0.469 RESID 42 (L): N 131.575 131.575 128.390 3.185 RESID 42 (L): HA 4.805 4.805 3.974 0.831 RESID 42 (L): C 179.189 179.189 177.918 1.271 RESID 42 (L): CA 58.262 58.262 57.611 0.651 RESID 42 (L): CB 41.913 41.913 42.305 -0.392 RESID 42 (L): H 9.139 9.139 8.706 0.433 RESID 43 (E): N 117.524 117.524 119.086 -1.562 RESID 43 (E): HA 4.805 4.805 4.023 0.782 RESID 43 (E): C 178.456 178.456 177.882 0.574 RESID 43 (E): CA 59.926 59.926 58.681 1.245 RESID 43 (E): CB 29.317 29.317 28.854 0.463 RESID 43 (E): H 9.041 9.041 8.515 0.526 RESID 44 (Q): N 113.278 113.278 116.828 -3.550 RESID 44 (Q): HA 4.336 4.336 4.253 0.083 RESID 44 (Q): C 176.765 176.765 176.752 0.013 RESID 44 (Q): CA 55.545 55.545 55.957 -0.412 RESID 44 (Q): CB 29.601 29.601 29.424 0.177 RESID 44 (Q): H 7.651 7.651 8.207 -0.556 RESID 45 (G): N 110.453 110.453 108.120 2.333 RESID 45 (G): C 174.487 174.487 173.535 0.952 RESID 45 (G): CA 47.342 47.342 45.644 1.698 RESID 45 (G): H 7.884 7.884 8.115 -0.231 RESID 46 (S): N 111.130 111.130 115.981 -4.851 RESID 46 (S): HA 5.412 5.412 5.624 -0.212 RESID 46 (S): C 171.503 171.503 172.351 -0.848 RESID 46 (S): CA 56.544 56.544 56.845 -0.301 RESID 46 (S): CB 66.327 66.327 66.755 -0.428 RESID 46 (S): H 7.807 7.807 7.455 0.352 RESID 47 (A): N 120.663 120.663 124.259 -3.596 RESID 47 (A): HA 5.295 5.295 4.873 0.422 RESID 47 (A): C 175.806 175.806 175.434 0.372 RESID 47 (A): CA 50.352 50.352 50.651 -0.299 RESID 47 (A): CB 24.951 24.951 22.604 2.347 RESID 47 (A): H 9.349 9.349 9.232 0.117 RESID 48 (T): N 117.344 117.344 118.303 -0.959 RESID 48 (T): HA 4.880 4.880 5.225 -0.345 RESID 48 (T): C 173.847 173.847 173.448 0.399 RESID 48 (T): CA 62.163 62.163 61.346 0.817 RESID 48 (T): CB 69.698 69.698 70.325 -0.627 RESID 48 (T): H 8.634 8.634 8.964 -0.330 RESID 49 (V): N 129.782 129.782 126.700 3.082 RESID 49 (V): HA 4.858 4.858 4.358 0.500 RESID 49 (V): C 173.208 173.208 174.050 -0.842 RESID 49 (V): CA 59.860 59.860 60.851 -0.991 RESID 49 (V): CB 34.852 34.852 33.283 1.569 RESID 49 (V): H 9.400 9.400 9.325 0.075 RESID 50 (K): N 128.107 128.107 129.425 -1.318 RESID 50 (K): HA 5.924 5.924 5.089 0.835 RESID 50 (K): C 176.671 176.671 174.642 2.029 RESID 50 (K): CA 55.052 55.052 54.985 0.067 RESID 50 (K): CB 34.355 34.355 33.785 0.570 RESID 50 (K): H 8.997 8.997 8.731 0.266 RESID 51 (Y): N 124.310 124.310 125.453 -1.143 RESID 51 (Y): HA 5.551 5.551 4.747 0.804 RESID 51 (Y): C 171.343 171.343 173.620 -2.277 RESID 51 (Y): CA 55.492 55.492 57.864 -2.373 RESID 51 (Y): CB 41.452 41.452 43.090 -1.638 RESID 51 (Y): H 9.478 9.478 8.594 0.884 RESID 52 (V): N 122.068 122.068 124.786 -2.718 RESID 52 (V): HA 4.720 4.720 4.205 0.515 RESID 52 (V): C 176.045 176.045 175.242 0.803 RESID 52 (V): CA 59.580 59.580 60.425 -0.845 RESID 52 (V): CB 32.688 32.688 31.588 1.100 RESID 52 (V): H 8.702 8.702 8.319 0.383 RESID 53 (P): HA 4.367 4.367 4.677 -0.310 RESID 53 (P): C 177.111 177.111 177.818 -0.707 RESID 53 (P): CA 64.341 64.341 64.728 -0.387 RESID 53 (P): CB 31.940 31.940 31.897 0.043 RESID 54 (S): N 109.924 109.924 113.223 -3.299 RESID 54 (S): HA 4.345 4.345 4.278 0.067 RESID 54 (S): C 174.580 174.580 175.374 -0.794 RESID 54 (S): CA 59.726 59.726 60.579 -0.853 RESID 54 (S): CB 62.635 62.635 62.933 -0.298 RESID 54 (S): H 7.898 7.898 8.050 -0.152 RESID 55 (V): N 121.919 121.919 121.094 0.825 RESID 55 (V): HA 4.123 4.123 4.072 0.051 RESID 55 (V): C 174.607 174.607 175.833 -1.226 RESID 55 (V): CA 63.721 63.721 64.412 -0.690 RESID 55 (V): CB 34.568 34.568 32.793 1.775 RESID 55 (V): H 8.163 8.163 7.472 0.691 RESID 56 (V): N 121.380 121.380 117.782 3.598 RESID 56 (V): HA 4.571 4.571 4.388 0.183 RESID 56 (V): C 170.477 170.477 175.211 -4.734 RESID 56 (V): CA 59.833 59.833 60.142 -0.309 RESID 56 (V): CB 35.420 35.420 33.646 1.774 RESID 56 (V): H 8.254 8.254 7.922 0.332 RESID 57 (C): N 121.201 121.201 124.335 -3.134 RESID 57 (C): HA 5.104 5.104 4.602 0.502 RESID 57 (C): C 176.591 176.591 175.857 0.734 RESID 57 (C): CA 55.625 55.625 57.558 -1.933 RESID 57 (C): CB 30.878 30.878 29.312 1.566 RESID 57 (C): H 7.885 7.885 8.765 -0.880 RESID 58 (L): N 125.028 125.028 123.008 2.020 RESID 58 (L): HA 3.628 3.628 4.078 -0.450 RESID 58 (L): C 179.335 179.335 178.929 0.406 RESID 58 (L): CA 57.405 57.405 57.394 0.011 RESID 58 (L): CB 41.308 41.308 41.417 -0.110 RESID 58 (L): H 8.555 8.555 8.682 -0.127 RESID 59 (Q): N 120.812 120.812 118.241 2.571 RESID 59 (Q): HA 3.969 3.969 4.054 -0.085 RESID 59 (Q): C 178.629 178.629 178.690 -0.061 RESID 59 (Q): CA 59.753 59.753 59.271 0.482 RESID 59 (Q): CB 27.888 27.888 27.826 0.062 RESID 59 (Q): H 9.081 9.081 8.702 0.379 RESID 60 (Q): N 120.513 120.513 118.767 1.746 RESID 60 (Q): HA 4.161 4.161 4.171 -0.010 RESID 60 (Q): C 179.002 179.002 178.612 0.390 RESID 60 (Q): CA 58.887 58.887 58.831 0.056 RESID 60 (Q): CB 28.749 28.749 28.632 0.117 RESID 60 (Q): H 7.793 7.793 7.647 0.146 RESID 61 (V): N 119.886 119.886 119.994 -0.108 RESID 61 (V): HA 3.294 3.294 3.924 -0.630 RESID 61 (V): C 177.564 177.564 177.983 -0.419 RESID 61 (V): CA 67.104 67.104 65.794 1.310 RESID 61 (V): CB 31.233 31.233 31.677 -0.444 RESID 61 (V): H 7.359 7.359 7.417 -0.058 RESID 62 (C): N 116.059 116.059 117.597 -1.538 RESID 62 (C): HA 3.804 3.804 3.974 -0.170 RESID 62 (C): C 177.630 177.630 176.865 0.765 RESID 62 (C): CA 64.667 64.667 64.448 0.219 RESID 62 (C): CB 26.513 26.513 26.886 -0.373 RESID 62 (C): H 8.034 8.034 8.016 0.018 RESID 63 (H): N 121.440 121.440 118.518 2.922 RESID 63 (H): HA 4.423 4.423 4.262 0.161 RESID 63 (H): C 178.097 178.097 177.822 0.275 RESID 63 (H): CA 59.340 59.340 60.120 -0.780 RESID 63 (H): CB 30.381 30.381 29.538 0.843 RESID 63 (H): H 8.430 8.430 7.939 0.491 RESID 64 (Q): N 118.839 118.839 119.281 -0.442 RESID 64 (Q): HA 4.027 4.027 4.071 -0.044 RESID 64 (Q): C 178.536 178.536 178.551 -0.015 RESID 64 (Q): CA 59.340 59.340 59.103 0.237 RESID 64 (Q): CB 28.110 28.110 28.662 -0.552 RESID 64 (Q): H 8.102 8.102 7.876 0.226 RESID 65 (I): N 119.228 119.228 120.022 -0.794 RESID 65 (I): HA 3.685 3.685 3.955 -0.270 RESID 65 (I): C 178.656 178.656 177.419 1.237 RESID 65 (I): CA 66.052 66.052 63.412 2.640 RESID 65 (I): CB 38.365 38.365 38.114 0.252 RESID 65 (I): H 7.858 7.858 7.448 0.410 RESID 66 (G): N 109.453 109.453 107.742 1.711 RESID 66 (G): C 178.643 178.643 176.307 2.336 RESID 66 (G): CA 47.102 47.102 47.243 -0.141 RESID 66 (G): H 8.379 8.379 8.250 0.129 RESID 67 (D): N 123.114 123.114 121.919 1.195 RESID 67 (D): HA 4.464 4.464 4.421 0.043 RESID 67 (D): C 177.497 177.497 177.667 -0.170 RESID 67 (D): CA 56.557 56.557 56.527 0.030 RESID 67 (D): CB 41.097 41.097 41.041 0.056 RESID 67 (D): H 8.091 8.091 8.336 -0.245 RESID 68 (M): N 115.939 115.939 117.314 -1.375 RESID 68 (M): HA 4.297 4.297 4.360 -0.063 RESID 68 (M): C 175.739 175.739 176.982 -1.243 RESID 68 (M): CA 56.490 56.490 55.896 0.594 RESID 68 (M): CB 34.355 34.355 33.581 0.774 RESID 68 (M): H 7.576 7.576 7.571 0.005 RESID 69 (G): N 104.775 104.775 105.248 -0.473 RESID 69 (G): C 173.328 173.328 173.916 -0.588 RESID 69 (G): CA 44.785 44.785 44.360 0.425 RESID 69 (G): H 7.880 7.880 7.615 0.265 RESID 70 (F): N 118.809 118.809 120.599 -1.790 RESID 70 (F): HA 4.912 4.912 4.693 0.219 RESID 70 (F): C 173.768 173.768 174.573 -0.805 RESID 70 (F): CA 56.158 56.158 57.399 -1.241 RESID 70 (F): CB 40.636 40.636 41.099 -0.463 RESID 70 (F): H 6.905 6.905 7.609 -0.704 RESID 71 (E): N 119.497 119.497 120.883 -1.386 RESID 71 (E): HA 4.581 4.581 4.628 -0.047 RESID 71 (E): C 174.993 174.993 174.958 0.035 RESID 71 (E): CA 56.212 56.212 56.039 0.173 RESID 71 (E): CB 31.375 31.375 31.604 -0.229 RESID 71 (E): H 8.081 8.081 8.341 -0.260 RESID 72 (A): N 129.662 129.662 126.517 3.145 RESID 72 (A): HA 5.835 5.835 5.361 0.474 RESID 72 (A): C 176.179 176.179 175.773 0.406 RESID 72 (A): CA 49.992 49.992 50.994 -1.002 RESID 72 (A): CB 22.964 22.964 22.374 0.590 RESID 72 (A): H 8.925 8.925 8.430 0.495 RESID 73 (S): N 114.042 114.042 116.192 -2.150 RESID 73 (S): HA 4.716 4.716 4.848 -0.132 RESID 73 (S): C 172.675 172.675 173.514 -0.839 RESID 73 (S): CA 57.156 57.156 56.245 0.911 RESID 73 (S): CB 65.581 65.581 65.333 0.248 RESID 73 (S): H 8.794 8.794 8.440 0.354 RESID 74 (I): N 122.487 122.487 125.713 -3.226 RESID 74 (I): HA 3.976 3.976 4.428 -0.452 RESID 74 (I): C 176.045 176.045 174.444 1.601 RESID 74 (I): CA 62.576 62.576 60.287 2.289 RESID 74 (I): CB 38.471 38.471 39.798 -1.327 RESID 74 (I): H 8.813 8.813 8.620 0.193 RESID 75 (A): N 131.516 131.516 130.418 1.098 RESID 75 (A): HA 4.464 4.464 4.717 -0.253 RESID 75 (A): C 176.045 176.045 175.254 0.791 RESID 75 (A): CA 52.229 52.229 51.064 1.165 RESID 75 (A): CB 19.842 19.842 22.281 -2.439 RESID 75 (A): H 8.400 8.400 8.877 -0.477 N HA C CA CB H RESID 3 (H): 1.064 -0.120 1.445 0.158 2.652 -0.474 RESID 4 (M): 0.731 ----- -0.942 4.266 5.712 -0.218 RESID 5 (Q): ----- -0.186 -0.276 1.026 0.121 ----- RESID 6 (V): 1.248 -0.145 0.517 1.902 0.038 -0.396 RESID 7 (A): 3.892 -0.304 -0.867 -0.282 0.518 0.663 RESID 8 (T): 0.150 0.177 0.757 1.331 0.310 -0.203 RESID 9 (S): 2.865 0.170 -1.104 0.728 1.545 0.605 RESID 10 (T): 0.785 -0.050 -0.053 1.555 -0.094 0.051 RESID 11 (V): 3.759 -0.633 0.814 0.352 -0.507 -0.235 RESID 12 (R): 5.524 -0.673 0.280 1.638 -2.136 0.340 RESID 13 (I): 1.060 0.046 -0.270 0.456 0.792 -0.716 RESID 14 (L): -1.354 -0.042 2.700 0.373 -1.333 0.088 RESID 15 (G): -2.639 ----- 0.841 0.053 ----- 0.525 RESID 16 (M): 1.252 0.388 0.909 -1.056 1.897 0.050 RESID 17 (T): ----- ----- 0.483 2.149 -3.742 ----- RESID 18 (C): -3.674 0.262 1.149 -5.412 14.852 0.022 RESID 19 (Q): 1.544 0.293 -2.029 -2.538 3.122 -0.199 RESID 20 (S): -0.049 0.135 0.477 ----- ----- -0.659 RESID 21 (C): 5.955 0.347 0.642 2.465 3.833 0.573 RESID 22 (V): -4.833 0.881 -0.719 -0.665 0.560 -1.040 RESID 23 (K): -2.363 0.074 -0.285 -0.185 0.544 -0.380 RESID 24 (S): -1.927 -0.113 0.589 -0.490 -0.395 0.188 RESID 25 (I): 4.387 -0.213 0.338 1.351 1.443 -0.051 RESID 26 (E): -4.528 -0.280 1.385 1.456 0.066 0.293 RESID 27 (D): -0.088 -0.032 -0.792 -0.053 -0.509 0.619 RESID 28 (R): -1.011 0.089 0.084 -0.620 -0.136 -0.051 RESID 29 (I): -3.207 0.262 1.081 -4.266 -2.517 0.124 RESID 30 (S): -0.085 -0.108 -2.264 1.258 -0.624 0.020 RESID 31 (N): -2.963 0.170 -0.265 -1.157 1.016 -0.855 RESID 32 (L): 2.299 0.035 1.071 -0.804 -0.916 0.535 RESID 33 (K): -0.395 -0.424 -0.939 1.990 -1.367 -0.057 RESID 34 (G): 2.618 ----- -0.749 0.477 ----- -0.140 RESID 35 (I): 1.937 -0.117 1.376 -3.361 -3.313 0.179 RESID 36 (I): 3.622 -0.284 -0.323 0.144 -0.141 0.767 RESID 37 (S): -0.915 -0.141 -0.393 -0.648 -0.045 0.203 RESID 38 (M): 3.195 -0.281 -2.104 0.114 -1.263 0.408 RESID 39 (K): 4.886 0.209 1.109 -1.366 -1.739 -0.950 RESID 40 (V): 11.981 -0.118 -0.726 1.310 -1.512 1.987 RESID 41 (S): -0.140 0.081 1.205 -1.917 -0.580 0.469 RESID 42 (L): 3.185 0.831 1.271 0.651 -0.392 0.433 RESID 43 (E): -1.562 0.782 0.574 1.245 0.463 0.526 RESID 44 (Q): -3.550 0.083 0.013 -0.412 0.177 -0.556 RESID 45 (G): 2.333 ----- 0.952 1.698 ----- -0.231 RESID 46 (S): -4.851 -0.212 -0.848 -0.301 -0.428 0.352 RESID 47 (A): -3.596 0.422 0.372 -0.299 2.347 0.117 RESID 48 (T): -0.959 -0.345 0.399 0.817 -0.627 -0.330 RESID 49 (V): 3.082 0.500 -0.842 -0.991 1.569 0.075 RESID 50 (K): -1.318 0.835 2.029 0.067 0.570 0.266 RESID 51 (Y): -1.143 0.804 -2.277 -2.373 -1.638 0.884 RESID 52 (V): -2.718 0.515 0.803 -0.845 1.100 0.383 RESID 53 (P): ----- -0.310 -0.707 -0.387 0.043 ----- RESID 54 (S): -3.299 0.067 -0.794 -0.853 -0.298 -0.152 RESID 55 (V): 0.825 0.051 -1.226 -0.690 1.775 0.691 RESID 56 (V): 3.598 0.183 -4.734 -0.309 1.774 0.332 RESID 57 (C): -3.134 0.502 0.734 -1.933 1.566 -0.880 RESID 58 (L): 2.020 -0.450 0.406 0.011 -0.110 -0.127 RESID 59 (Q): 2.571 -0.085 -0.061 0.482 0.062 0.379 RESID 60 (Q): 1.746 -0.010 0.390 0.056 0.117 0.146 RESID 61 (V): -0.108 -0.630 -0.419 1.310 -0.444 -0.058 RESID 62 (C): -1.538 -0.170 0.765 0.219 -0.373 0.018 RESID 63 (H): 2.922 0.161 0.275 -0.780 0.843 0.491 RESID 64 (Q): -0.442 -0.044 -0.015 0.237 -0.552 0.226 RESID 65 (I): -0.794 -0.270 1.237 2.640 0.252 0.410 RESID 66 (G): 1.711 ----- 2.336 -0.141 ----- 0.129 RESID 67 (D): 1.195 0.043 -0.170 0.030 0.056 -0.245 RESID 68 (M): -1.375 -0.063 -1.243 0.594 0.774 0.005 RESID 69 (G): -0.473 ----- -0.588 0.425 ----- 0.265 RESID 70 (F): -1.790 0.219 -0.805 -1.241 -0.463 -0.704 RESID 71 (E): -1.386 -0.047 0.035 0.173 -0.229 -0.260 RESID 72 (A): 3.145 0.474 0.406 -1.002 0.590 0.495 RESID 73 (S): -2.150 -0.132 -0.839 0.911 0.248 0.354 RESID 74 (I): -3.226 -0.452 1.601 2.289 -1.327 0.193 RESID 75 (A): 1.098 -0.253 0.791 1.165 -2.439 -0.477 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 71 Average Difference: -0.362 +/- 2.957 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 77 Average Difference: -0.053 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 74 Average Difference: -0.067 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.517 ppm Count: 73 Average Difference: -0.072 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 2.371 ppm Count: 67 Average Difference: -0.316 +/- 2.367 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 71 Average Difference: -0.077 +/- 0.490 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 108.975 0.684 RESID 2 (G): C 174.061 174.061 173.474 0.587 RESID 2 (G): CA 45.651 45.651 45.044 0.607 RESID 2 (G): H 8.539 8.539 8.243 0.296 RESID 3 (H): N 120.603 120.603 120.699 -0.096 RESID 3 (H): HA 4.409 4.409 4.512 -0.103 RESID 3 (H): C 176.072 176.072 175.326 0.746 RESID 3 (H): CA 56.011 56.011 56.049 -0.038 RESID 3 (H): CB 33.362 33.362 30.608 2.754 RESID 3 (H): H 8.030 8.030 8.485 -0.455 RESID 4 (M): N 124.310 124.310 125.251 -0.941 RESID 4 (M): C 176.179 176.179 175.224 0.955 RESID 4 (M): CA 61.071 61.071 54.505 6.566 RESID 4 (M): CB 38.720 38.720 32.627 6.093 RESID 4 (M): H 8.410 8.410 8.053 0.357 RESID 5 (Q): HA 4.296 4.296 4.465 -0.169 RESID 5 (Q): C 174.687 174.687 174.606 0.081 RESID 5 (Q): CA 56.218 56.218 55.648 0.570 RESID 5 (Q): CB 29.561 29.561 29.462 0.099 RESID 6 (V): N 120.095 120.095 126.355 -6.260 RESID 6 (V): HA 4.347 4.347 4.261 0.086 RESID 6 (V): C 174.807 174.807 174.709 0.098 RESID 6 (V): CA 61.418 61.418 61.255 0.162 RESID 6 (V): CB 34.320 34.320 33.230 1.090 RESID 6 (V): H 7.942 7.942 8.361 -0.419 RESID 7 (A): N 130.230 130.230 131.895 -1.665 RESID 7 (A): HA 4.635 4.635 4.803 -0.168 RESID 7 (A): C 174.913 174.913 176.215 -1.302 RESID 7 (A): CA 50.684 50.684 51.269 -0.585 RESID 7 (A): CB 21.637 21.637 20.109 1.528 RESID 7 (A): H 8.952 8.952 8.787 0.165 RESID 8 (T): N 114.219 114.219 114.799 -0.580 RESID 8 (T): HA 5.594 5.594 5.389 0.205 RESID 8 (T): C 174.846 174.846 173.551 1.295 RESID 8 (T): CA 61.524 61.524 59.482 2.042 RESID 8 (T): CB 71.228 71.228 71.141 0.087 RESID 8 (T): H 8.211 8.211 8.258 -0.047 RESID 9 (S): N 121.231 121.231 118.038 3.193 RESID 9 (S): HA 5.049 5.049 4.688 0.361 RESID 9 (S): C 172.023 172.023 172.504 -0.481 RESID 9 (S): CA 57.822 57.822 57.942 -0.120 RESID 9 (S): CB 67.178 67.178 65.823 1.355 RESID 9 (S): H 9.329 9.329 8.449 0.880 RESID 10 (T): N 119.646 119.646 113.797 5.849 RESID 10 (T): HA 5.423 5.423 5.344 0.079 RESID 10 (T): C 173.754 173.754 173.503 0.251 RESID 10 (T): CA 61.591 61.591 60.512 1.079 RESID 10 (T): CB 70.230 70.230 70.636 -0.406 RESID 10 (T): H 8.790 8.790 9.003 -0.213 RESID 11 (V): N 122.726 122.726 125.905 -3.179 RESID 11 (V): HA 4.688 4.688 5.088 -0.400 RESID 11 (V): C 174.940 174.940 174.383 0.557 RESID 11 (V): CA 59.487 59.487 59.161 0.326 RESID 11 (V): CB 35.207 35.207 34.579 0.628 RESID 11 (V): H 8.973 8.973 9.081 -0.108 RESID 12 (R): N 127.240 127.240 128.490 -1.250 RESID 12 (R): HA 4.551 4.551 4.920 -0.369 RESID 12 (R): C 175.632 175.632 175.316 0.316 RESID 12 (R): CA 55.731 55.731 54.794 0.937 RESID 12 (R): CB 31.020 31.020 31.855 -0.835 RESID 12 (R): H 9.274 9.274 9.085 0.189 RESID 13 (I): N 123.234 123.234 122.143 1.091 RESID 13 (I): HA 4.741 4.741 4.539 0.202 RESID 13 (I): C 174.540 174.540 174.878 -0.338 RESID 13 (I): CA 60.978 60.978 60.702 0.276 RESID 13 (I): CB 41.487 41.487 40.099 1.388 RESID 13 (I): H 8.210 8.210 8.813 -0.603 RESID 14 (L): N 128.287 128.287 130.680 -2.393 RESID 14 (L): HA 4.765 4.765 4.839 -0.074 RESID 14 (L): C 177.391 177.391 174.594 2.797 RESID 14 (L): CA 54.107 54.107 53.472 0.635 RESID 14 (L): CB 43.616 43.616 44.774 -1.158 RESID 14 (L): H 9.146 9.146 9.035 0.111 RESID 15 (G): N 107.835 107.835 111.848 -4.013 RESID 15 (G): C 175.726 175.726 173.243 2.483 RESID 15 (G): CA 45.344 45.344 45.494 -0.150 RESID 15 (G): H 8.515 8.515 7.902 0.613 RESID 16 (M): N 120.244 120.244 118.273 1.971 RESID 16 (M): HA 4.699 4.699 4.492 0.207 RESID 16 (M): C 177.404 177.404 175.738 1.666 RESID 16 (M): CA 57.116 57.116 57.789 -0.673 RESID 16 (M): CB 34.852 34.852 33.401 1.451 RESID 16 (M): H 8.925 8.925 9.006 -0.081 RESID 17 (T): C 174.700 174.700 173.881 0.819 RESID 17 (T): CA 62.736 62.736 61.130 1.606 RESID 17 (T): CB 64.427 64.427 69.448 -5.021 RESID 18 (C): N 120.513 120.513 125.984 -5.471 RESID 18 (C): HA 4.423 4.423 3.928 0.495 RESID 18 (C): C 177.431 177.431 175.985 1.446 RESID 18 (C): CA 55.507 55.507 61.078 -5.571 RESID 18 (C): CB 42.264 42.264 27.878 14.386 RESID 18 (C): H 8.691 8.691 8.848 -0.157 RESID 19 (Q): N 121.231 121.231 119.338 1.893 RESID 19 (Q): HA 4.338 4.338 3.970 0.368 RESID 19 (Q): C 175.832 175.832 177.805 -1.973 RESID 19 (Q): CA 56.583 56.583 59.872 -3.289 RESID 19 (Q): CB 30.678 30.678 27.915 2.764 RESID 19 (Q): H 8.342 8.342 8.586 -0.244 RESID 20 (S): N 116.089 116.089 115.681 0.408 RESID 20 (S): HA 4.381 4.381 4.226 0.155 RESID 20 (S): C 177.004 177.004 176.430 0.574 RESID 20 (S): H 7.953 7.953 7.951 0.002 RESID 21 (C): N 125.147 125.147 119.395 5.752 RESID 21 (C): HA 4.082 4.082 4.367 -0.285 RESID 21 (C): C 177.004 177.004 176.638 0.366 RESID 21 (C): CA 63.162 63.162 60.371 2.791 RESID 21 (C): CB 28.854 28.854 26.105 2.749 RESID 21 (C): H 7.854 7.854 7.133 0.721 RESID 22 (V): N 118.062 118.062 123.038 -4.976 RESID 22 (V): HA 4.352 4.352 3.593 0.759 RESID 22 (V): C 177.178 177.178 178.055 -0.877 RESID 22 (V): CA 66.545 66.545 67.522 -0.977 RESID 22 (V): CB 31.730 31.730 31.210 0.520 RESID 22 (V): H 6.834 6.834 8.483 -1.649 RESID 23 (K): N 117.823 117.823 119.625 -1.802 RESID 23 (K): HA 4.082 4.082 3.966 0.116 RESID 23 (K): C 178.456 178.456 178.826 -0.370 RESID 23 (K): CA 58.794 58.794 59.131 -0.337 RESID 23 (K): CB 32.439 32.439 31.744 0.695 RESID 23 (K): H 7.936 7.936 8.273 -0.337 RESID 24 (S): N 113.895 113.895 114.830 -0.935 RESID 24 (S): HA 4.068 4.068 4.232 -0.164 RESID 24 (S): C 177.364 177.364 176.471 0.893 RESID 24 (S): CA 62.017 62.017 61.877 0.140 RESID 24 (S): CB 62.600 62.600 62.892 -0.292 RESID 24 (S): H 8.062 8.062 7.608 0.454 RESID 25 (I): N 122.845 122.845 121.887 0.958 RESID 25 (I): HA 3.542 3.542 3.818 -0.276 RESID 25 (I): C 177.537 177.537 176.881 0.656 RESID 25 (I): CA 66.012 66.012 64.246 1.766 RESID 25 (I): CB 38.791 38.791 38.028 0.763 RESID 25 (I): H 7.888 7.888 7.808 0.080 RESID 26 (E): N 118.630 118.630 121.741 -3.111 RESID 26 (E): HA 3.628 3.628 3.965 -0.337 RESID 26 (E): C 180.041 180.041 178.330 1.711 RESID 26 (E): CA 61.178 61.178 59.596 1.582 RESID 26 (E): CB 29.601 29.601 29.115 0.486 RESID 26 (E): H 8.519 8.519 8.568 -0.049 RESID 27 (D): N 119.676 119.676 119.336 0.340 RESID 27 (D): HA 4.338 4.338 4.355 -0.017 RESID 27 (D): C 178.070 178.070 178.501 -0.431 RESID 27 (D): CA 57.529 57.529 57.587 -0.058 RESID 27 (D): CB 40.423 40.423 41.034 -0.611 RESID 27 (D): H 8.973 8.973 8.019 0.954 RESID 28 (R): N 118.092 118.092 119.454 -1.362 RESID 28 (R): HA 4.181 4.181 4.091 0.090 RESID 28 (R): C 179.296 179.296 178.724 0.572 RESID 28 (R): CA 58.595 58.595 59.078 -0.483 RESID 28 (R): CB 30.310 30.310 30.396 -0.087 RESID 28 (R): H 7.630 7.630 7.381 0.249 RESID 29 (I): N 116.597 116.597 118.281 -1.684 RESID 29 (I): HA 3.947 3.947 3.721 0.226 RESID 29 (I): C 177.777 177.777 176.163 1.614 RESID 29 (I): CA 60.685 60.685 63.599 -2.914 RESID 29 (I): CB 35.278 35.278 37.959 -2.681 RESID 29 (I): H 8.427 8.427 8.220 0.207 RESID 30 (S): N 113.160 113.160 113.288 -0.128 RESID 30 (S): HA 4.049 4.049 4.234 -0.185 RESID 30 (S): C 173.941 173.941 175.440 -1.499 RESID 30 (S): CA 62.110 62.110 61.091 1.019 RESID 30 (S): CB 62.884 62.884 63.419 -0.535 RESID 30 (S): H 8.236 8.236 7.900 0.336 RESID 31 (N): N 115.520 115.520 118.638 -3.118 RESID 31 (N): HA 4.774 4.774 4.617 0.157 RESID 31 (N): C 175.046 175.046 174.678 0.368 RESID 31 (N): CA 53.547 53.547 54.572 -1.025 RESID 31 (N): CB 39.997 39.997 39.290 0.707 RESID 31 (N): H 6.919 6.919 7.573 -0.654 RESID 32 (L): N 122.666 122.666 120.008 2.658 RESID 32 (L): HA 4.336 4.336 4.348 -0.012 RESID 32 (L): C 177.071 177.071 176.119 0.952 RESID 32 (L): CA 54.839 54.839 55.047 -0.208 RESID 32 (L): CB 41.807 41.807 42.373 -0.566 RESID 32 (L): H 7.620 7.620 7.203 0.417 RESID 33 (K): N 125.955 125.955 123.189 2.766 RESID 33 (K): HA 4.054 4.054 4.371 -0.317 RESID 33 (K): C 176.698 176.698 177.455 -0.757 RESID 33 (K): CA 57.982 57.982 56.200 1.782 RESID 33 (K): CB 31.942 31.942 32.705 -0.763 RESID 33 (K): H 8.451 8.451 8.445 0.006 RESID 34 (G): N 110.541 110.541 107.653 2.888 RESID 34 (G): C 173.381 173.381 173.432 -0.051 RESID 34 (G): CA 45.544 45.544 44.773 0.771 RESID 34 (G): H 8.616 8.616 8.655 -0.039 RESID 35 (I): N 119.258 119.258 116.658 2.600 RESID 35 (I): HA 4.272 4.272 4.543 -0.271 RESID 35 (I): C 176.352 176.352 174.386 1.966 RESID 35 (I): CA 58.608 58.608 61.172 -2.564 RESID 35 (I): CB 35.029 35.029 38.426 -3.397 RESID 35 (I): H 7.580 7.580 7.524 0.056 RESID 36 (I): N 130.708 130.708 127.489 3.219 RESID 36 (I): HA 4.081 4.081 4.313 -0.232 RESID 36 (I): C 176.298 176.298 176.635 -0.337 RESID 36 (I): CA 61.791 61.791 62.862 -1.071 RESID 36 (I): CB 38.152 38.152 39.208 -1.056 RESID 36 (I): H 9.244 9.244 8.406 0.838 RESID 37 (S): N 111.336 111.336 112.817 -1.481 RESID 37 (S): HA 4.613 4.613 4.794 -0.181 RESID 37 (S): C 171.809 171.809 172.147 -0.338 RESID 37 (S): CA 57.636 57.636 57.867 -0.231 RESID 37 (S): CB 64.729 64.729 64.949 -0.220 RESID 37 (S): H 8.002 8.002 8.146 -0.144 RESID 38 (M): N 123.742 123.742 120.888 2.854 RESID 38 (M): HA 5.006 5.006 5.393 -0.387 RESID 38 (M): C 172.755 172.755 174.420 -1.665 RESID 38 (M): CA 54.719 54.719 54.287 0.432 RESID 38 (M): CB 35.562 35.562 37.294 -1.732 RESID 38 (M): H 8.651 8.651 8.187 0.464 RESID 39 (K): N 126.343 126.343 123.352 2.991 RESID 39 (K): HA 4.954 4.954 4.717 0.237 RESID 39 (K): C 175.872 175.872 174.416 1.456 RESID 39 (K): CA 53.907 53.907 55.743 -1.836 RESID 39 (K): CB 34.604 34.604 35.810 -1.206 RESID 39 (K): H 8.173 8.173 8.399 -0.226 RESID 40 (V): N 131.217 131.217 126.935 4.282 RESID 40 (V): HA 4.267 4.267 4.248 0.019 RESID 40 (V): C 174.327 174.327 175.325 -0.998 RESID 40 (V): CA 61.899 61.899 62.056 -0.157 RESID 40 (V): CB 32.617 32.617 32.877 -0.259 RESID 40 (V): H 10.339 10.339 8.594 1.745 RESID 41 (S): N 121.440 121.440 123.952 -2.512 RESID 41 (S): HA 4.878 4.878 4.848 0.030 RESID 41 (S): C 175.179 175.179 174.832 0.347 RESID 41 (S): CA 55.359 55.359 56.538 -1.179 RESID 41 (S): CB 63.381 63.381 63.351 0.030 RESID 41 (S): H 9.122 9.122 8.367 0.755 RESID 42 (L): N 131.575 131.575 126.414 5.161 RESID 42 (L): HA 4.805 4.805 4.012 0.793 RESID 42 (L): C 179.189 179.189 178.257 0.932 RESID 42 (L): CA 58.262 58.262 57.641 0.621 RESID 42 (L): CB 41.913 41.913 42.213 -0.300 RESID 42 (L): H 9.139 9.139 8.572 0.567 RESID 43 (E): N 117.524 117.524 117.869 -0.345 RESID 43 (E): HA 4.805 4.805 4.083 0.722 RESID 43 (E): C 178.456 178.456 177.778 0.678 RESID 43 (E): CA 59.926 59.926 58.876 1.050 RESID 43 (E): CB 29.317 29.317 28.743 0.574 RESID 43 (E): H 9.041 9.041 8.426 0.615 RESID 44 (Q): N 113.278 113.278 116.987 -3.709 RESID 44 (Q): HA 4.336 4.336 4.339 -0.003 RESID 44 (Q): C 176.765 176.765 177.007 -0.242 RESID 44 (Q): CA 55.545 55.545 55.809 -0.264 RESID 44 (Q): CB 29.601 29.601 29.458 0.143 RESID 44 (Q): H 7.651 7.651 8.178 -0.527 RESID 45 (G): N 110.453 110.453 108.199 2.254 RESID 45 (G): C 174.487 174.487 173.564 0.923 RESID 45 (G): CA 47.342 47.342 45.679 1.663 RESID 45 (G): H 7.884 7.884 8.309 -0.425 RESID 46 (S): N 111.130 111.130 115.341 -4.211 RESID 46 (S): HA 5.412 5.412 5.579 -0.167 RESID 46 (S): C 171.503 171.503 172.302 -0.799 RESID 46 (S): CA 56.544 56.544 56.903 -0.359 RESID 46 (S): CB 66.327 66.327 67.137 -0.810 RESID 46 (S): H 7.807 7.807 7.466 0.341 RESID 47 (A): N 120.663 120.663 123.980 -3.317 RESID 47 (A): HA 5.295 5.295 5.355 -0.060 RESID 47 (A): C 175.806 175.806 176.305 -0.499 RESID 47 (A): CA 50.352 50.352 49.926 0.426 RESID 47 (A): CB 24.951 24.951 22.299 2.652 RESID 47 (A): H 9.349 9.349 9.064 0.285 RESID 48 (T): N 117.344 117.344 119.702 -2.358 RESID 48 (T): HA 4.880 4.880 4.463 0.417 RESID 48 (T): C 173.847 173.847 173.971 -0.124 RESID 48 (T): CA 62.163 62.163 62.752 -0.589 RESID 48 (T): CB 69.698 69.698 69.063 0.635 RESID 48 (T): H 8.634 8.634 8.729 -0.095 RESID 49 (V): N 129.782 129.782 127.866 1.916 RESID 49 (V): HA 4.858 4.858 3.854 1.004 RESID 49 (V): C 173.208 173.208 173.489 -0.281 RESID 49 (V): CA 59.860 59.860 61.799 -1.939 RESID 49 (V): CB 34.852 34.852 32.532 2.320 RESID 49 (V): H 9.400 9.400 9.110 0.290 RESID 50 (K): N 128.107 128.107 127.774 0.333 RESID 50 (K): HA 5.924 5.924 4.565 1.359 RESID 50 (K): C 176.671 176.671 173.882 2.789 RESID 50 (K): CA 55.052 55.052 55.259 -0.207 RESID 50 (K): CB 34.355 34.355 34.564 -0.209 RESID 50 (K): H 8.997 8.997 7.339 1.658 RESID 51 (Y): N 124.310 124.310 122.383 1.927 RESID 51 (Y): HA 5.551 5.551 4.783 0.768 RESID 51 (Y): C 171.343 171.343 174.170 -2.827 RESID 51 (Y): CA 55.492 55.492 56.668 -1.176 RESID 51 (Y): CB 41.452 41.452 42.246 -0.794 RESID 51 (Y): H 9.478 9.478 7.749 1.729 RESID 52 (V): N 122.068 122.068 121.018 1.050 RESID 52 (V): HA 4.720 4.720 4.338 0.382 RESID 52 (V): C 176.045 176.045 175.585 0.460 RESID 52 (V): CA 59.580 59.580 60.288 -0.708 RESID 52 (V): CB 32.688 32.688 31.274 1.414 RESID 52 (V): H 8.702 8.702 8.463 0.239 RESID 53 (P): HA 4.367 4.367 4.795 -0.428 RESID 53 (P): C 177.111 177.111 178.242 -1.131 RESID 53 (P): CA 64.341 64.341 64.935 -0.594 RESID 53 (P): CB 31.940 31.940 31.998 -0.058 RESID 54 (S): N 109.924 109.924 113.985 -4.061 RESID 54 (S): HA 4.345 4.345 4.323 0.022 RESID 54 (S): C 174.580 174.580 175.414 -0.834 RESID 54 (S): CA 59.726 59.726 61.003 -1.277 RESID 54 (S): CB 62.635 62.635 62.718 -0.083 RESID 54 (S): H 7.898 7.898 8.486 -0.588 RESID 55 (V): N 121.919 121.919 119.322 2.597 RESID 55 (V): HA 4.123 4.123 4.047 0.076 RESID 55 (V): C 174.607 174.607 175.770 -1.163 RESID 55 (V): CA 63.721 63.721 63.924 -0.203 RESID 55 (V): CB 34.568 34.568 33.083 1.485 RESID 55 (V): H 8.163 8.163 7.378 0.785 RESID 56 (V): N 121.380 121.380 121.409 -0.029 RESID 56 (V): HA 4.571 4.571 4.282 0.289 RESID 56 (V): C 170.477 170.477 174.386 -3.909 RESID 56 (V): CA 59.833 59.833 61.028 -1.195 RESID 56 (V): CB 35.420 35.420 33.342 2.078 RESID 56 (V): H 8.254 8.254 8.688 -0.434 RESID 57 (C): N 121.201 121.201 124.579 -3.378 RESID 57 (C): HA 5.104 5.104 4.827 0.277 RESID 57 (C): C 176.591 176.591 175.768 0.823 RESID 57 (C): CA 55.625 55.625 56.351 -0.726 RESID 57 (C): CB 30.878 30.878 29.853 1.025 RESID 57 (C): H 7.885 7.885 8.912 -1.027 RESID 58 (L): N 125.028 125.028 123.745 1.283 RESID 58 (L): HA 3.628 3.628 4.025 -0.397 RESID 58 (L): C 179.335 179.335 178.867 0.468 RESID 58 (L): CA 57.405 57.405 58.646 -1.241 RESID 58 (L): CB 41.308 41.308 41.502 -0.194 RESID 58 (L): H 8.555 8.555 8.771 -0.216 RESID 59 (Q): N 120.812 120.812 116.008 4.804 RESID 59 (Q): HA 3.969 3.969 3.824 0.145 RESID 59 (Q): C 178.629 178.629 178.357 0.272 RESID 59 (Q): CA 59.753 59.753 58.785 0.968 RESID 59 (Q): CB 27.888 27.888 27.535 0.353 RESID 59 (Q): H 9.081 9.081 8.655 0.426 RESID 60 (Q): N 120.513 120.513 118.451 2.062 RESID 60 (Q): HA 4.161 4.161 3.997 0.164 RESID 60 (Q): C 179.002 179.002 178.566 0.436 RESID 60 (Q): CA 58.887 58.887 58.054 0.833 RESID 60 (Q): CB 28.749 28.749 28.237 0.512 RESID 60 (Q): H 7.793 7.793 7.649 0.144 RESID 61 (V): N 119.886 119.886 120.759 -0.873 RESID 61 (V): HA 3.294 3.294 4.037 -0.743 RESID 61 (V): C 177.564 177.564 178.339 -0.775 RESID 61 (V): CA 67.104 67.104 66.439 0.665 RESID 61 (V): CB 31.233 31.233 31.341 -0.108 RESID 61 (V): H 7.359 7.359 7.513 -0.154 RESID 62 (C): N 116.059 116.059 117.859 -1.800 RESID 62 (C): HA 3.804 3.804 4.036 -0.232 RESID 62 (C): C 177.630 177.630 176.842 0.788 RESID 62 (C): CA 64.667 64.667 64.012 0.655 RESID 62 (C): CB 26.513 26.513 26.580 -0.067 RESID 62 (C): H 8.034 8.034 7.894 0.140 RESID 63 (H): N 121.440 121.440 119.282 2.158 RESID 63 (H): HA 4.423 4.423 4.224 0.199 RESID 63 (H): C 178.097 178.097 177.832 0.265 RESID 63 (H): CA 59.340 59.340 58.668 0.672 RESID 63 (H): CB 30.381 30.381 29.677 0.704 RESID 63 (H): H 8.430 8.430 7.822 0.608 RESID 64 (Q): N 118.839 118.839 119.008 -0.169 RESID 64 (Q): HA 4.027 4.027 4.056 -0.029 RESID 64 (Q): C 178.536 178.536 178.326 0.210 RESID 64 (Q): CA 59.340 59.340 59.328 0.013 RESID 64 (Q): CB 28.110 28.110 28.777 -0.667 RESID 64 (Q): H 8.102 8.102 8.418 -0.316 RESID 65 (I): N 119.228 119.228 119.604 -0.376 RESID 65 (I): HA 3.685 3.685 4.107 -0.422 RESID 65 (I): C 178.656 178.656 177.561 1.095 RESID 65 (I): CA 66.052 66.052 63.251 2.801 RESID 65 (I): CB 38.365 38.365 38.254 0.111 RESID 65 (I): H 7.858 7.858 7.555 0.303 RESID 66 (G): N 109.453 109.453 107.761 1.692 RESID 66 (G): C 178.643 178.643 176.524 2.119 RESID 66 (G): CA 47.102 47.102 47.014 0.088 RESID 66 (G): H 8.379 8.379 8.269 0.110 RESID 67 (D): N 123.114 123.114 121.853 1.261 RESID 67 (D): HA 4.464 4.464 4.431 0.033 RESID 67 (D): C 177.497 177.497 177.415 0.082 RESID 67 (D): CA 56.557 56.557 56.317 0.240 RESID 67 (D): CB 41.097 41.097 40.344 0.753 RESID 67 (D): H 8.091 8.091 8.382 -0.291 RESID 68 (M): N 115.939 115.939 117.092 -1.153 RESID 68 (M): HA 4.297 4.297 4.355 -0.058 RESID 68 (M): C 175.739 175.739 177.063 -1.324 RESID 68 (M): CA 56.490 56.490 55.940 0.550 RESID 68 (M): CB 34.355 34.355 33.580 0.775 RESID 68 (M): H 7.576 7.576 7.621 -0.045 RESID 69 (G): N 104.775 104.775 105.381 -0.606 RESID 69 (G): C 173.328 173.328 173.915 -0.587 RESID 69 (G): CA 44.785 44.785 44.365 0.419 RESID 69 (G): H 7.880 7.880 7.646 0.234 RESID 70 (F): N 118.809 118.809 120.439 -1.630 RESID 70 (F): HA 4.912 4.912 4.719 0.193 RESID 70 (F): C 173.768 173.768 175.071 -1.303 RESID 70 (F): CA 56.158 56.158 57.119 -0.961 RESID 70 (F): CB 40.636 40.636 40.185 0.451 RESID 70 (F): H 6.905 6.905 7.420 -0.515 RESID 71 (E): N 119.497 119.497 121.211 -1.714 RESID 71 (E): HA 4.581 4.581 4.585 -0.004 RESID 71 (E): C 174.993 174.993 175.517 -0.524 RESID 71 (E): CA 56.212 56.212 55.684 0.527 RESID 71 (E): CB 31.375 31.375 31.185 0.190 RESID 71 (E): H 8.081 8.081 8.360 -0.279 RESID 72 (A): N 129.662 129.662 125.479 4.183 RESID 72 (A): HA 5.835 5.835 5.388 0.447 RESID 72 (A): C 176.179 176.179 175.998 0.181 RESID 72 (A): CA 49.992 49.992 50.981 -0.989 RESID 72 (A): CB 22.964 22.964 22.609 0.355 RESID 72 (A): H 8.925 8.925 8.277 0.648 RESID 73 (S): N 114.042 114.042 116.259 -2.217 RESID 73 (S): HA 4.716 4.716 4.863 -0.147 RESID 73 (S): C 172.675 172.675 173.313 -0.638 RESID 73 (S): CA 57.156 57.156 57.108 0.048 RESID 73 (S): CB 65.581 65.581 65.528 0.053 RESID 73 (S): H 8.794 8.794 8.564 0.230 RESID 74 (I): N 122.487 122.487 125.258 -2.771 RESID 74 (I): HA 3.976 3.976 4.373 -0.397 RESID 74 (I): C 176.045 176.045 175.520 0.525 RESID 74 (I): CA 62.576 62.576 61.532 1.044 RESID 74 (I): CB 38.471 38.471 38.539 -0.068 RESID 74 (I): H 8.813 8.813 8.690 0.123 RESID 75 (A): N 131.516 131.516 131.068 0.448 RESID 75 (A): HA 4.464 4.464 4.780 -0.316 RESID 75 (A): C 176.045 176.045 175.134 0.911 RESID 75 (A): CA 52.229 52.229 50.794 1.435 RESID 75 (A): CB 19.842 19.842 22.160 -2.318 RESID 75 (A): H 8.400 8.400 8.983 -0.583 N HA C CA CB H RESID 3 (H): -0.096 -0.103 0.746 -0.038 2.754 -0.455 RESID 4 (M): -0.941 ----- 0.955 6.566 6.093 0.357 RESID 5 (Q): ----- -0.169 0.081 0.570 0.099 ----- RESID 6 (V): -6.260 0.086 0.098 0.162 1.090 -0.419 RESID 7 (A): -1.665 -0.168 -1.302 -0.585 1.528 0.165 RESID 8 (T): -0.580 0.205 1.295 2.042 0.087 -0.047 RESID 9 (S): 3.193 0.361 -0.481 -0.120 1.355 0.880 RESID 10 (T): 5.849 0.079 0.251 1.079 -0.406 -0.213 RESID 11 (V): -3.179 -0.400 0.557 0.326 0.628 -0.108 RESID 12 (R): -1.250 -0.369 0.316 0.937 -0.835 0.189 RESID 13 (I): 1.091 0.202 -0.338 0.276 1.388 -0.603 RESID 14 (L): -2.393 -0.074 2.797 0.635 -1.158 0.111 RESID 15 (G): -4.013 ----- 2.483 -0.150 ----- 0.613 RESID 16 (M): 1.971 0.207 1.666 -0.673 1.451 -0.081 RESID 17 (T): ----- ----- 0.819 1.606 -5.021 ----- RESID 18 (C): -5.471 0.495 1.446 -5.571 14.386 -0.157 RESID 19 (Q): 1.893 0.368 -1.973 -3.289 2.764 -0.244 RESID 20 (S): 0.408 0.155 0.574 ----- ----- 0.002 RESID 21 (C): 5.752 -0.285 0.366 2.791 2.749 0.721 RESID 22 (V): -4.976 0.759 -0.877 -0.977 0.520 -1.649 RESID 23 (K): -1.802 0.116 -0.370 -0.337 0.695 -0.337 RESID 24 (S): -0.935 -0.164 0.893 0.140 -0.292 0.454 RESID 25 (I): 0.958 -0.276 0.656 1.766 0.763 0.080 RESID 26 (E): -3.111 -0.337 1.711 1.582 0.486 -0.049 RESID 27 (D): 0.340 -0.017 -0.431 -0.058 -0.611 0.954 RESID 28 (R): -1.362 0.090 0.572 -0.483 -0.087 0.249 RESID 29 (I): -1.684 0.226 1.614 -2.914 -2.681 0.207 RESID 30 (S): -0.128 -0.185 -1.499 1.019 -0.535 0.336 RESID 31 (N): -3.118 0.157 0.368 -1.025 0.707 -0.654 RESID 32 (L): 2.658 -0.012 0.952 -0.208 -0.566 0.417 RESID 33 (K): 2.766 -0.317 -0.757 1.782 -0.763 0.006 RESID 34 (G): 2.888 ----- -0.051 0.771 ----- -0.039 RESID 35 (I): 2.600 -0.271 1.966 -2.564 -3.397 0.056 RESID 36 (I): 3.219 -0.232 -0.337 -1.071 -1.056 0.838 RESID 37 (S): -1.481 -0.181 -0.338 -0.231 -0.220 -0.144 RESID 38 (M): 2.854 -0.387 -1.665 0.432 -1.732 0.464 RESID 39 (K): 2.991 0.237 1.456 -1.836 -1.206 -0.226 RESID 40 (V): 4.282 0.019 -0.998 -0.157 -0.259 1.745 RESID 41 (S): -2.512 0.030 0.347 -1.179 0.030 0.755 RESID 42 (L): 5.161 0.793 0.932 0.621 -0.300 0.567 RESID 43 (E): -0.345 0.722 0.678 1.050 0.574 0.615 RESID 44 (Q): -3.709 -0.003 -0.242 -0.264 0.143 -0.527 RESID 45 (G): 2.254 ----- 0.923 1.663 ----- -0.425 RESID 46 (S): -4.211 -0.167 -0.799 -0.359 -0.810 0.341 RESID 47 (A): -3.317 -0.060 -0.499 0.426 2.652 0.285 RESID 48 (T): -2.358 0.417 -0.124 -0.589 0.635 -0.095 RESID 49 (V): 1.916 1.004 -0.281 -1.939 2.320 0.290 RESID 50 (K): 0.333 1.359 2.789 -0.207 -0.209 1.658 RESID 51 (Y): 1.927 0.768 -2.827 -1.176 -0.794 1.729 RESID 52 (V): 1.050 0.382 0.460 -0.708 1.414 0.239 RESID 53 (P): ----- -0.428 -1.131 -0.594 -0.058 ----- RESID 54 (S): -4.061 0.022 -0.834 -1.277 -0.083 -0.588 RESID 55 (V): 2.597 0.076 -1.163 -0.203 1.485 0.785 RESID 56 (V): -0.029 0.289 -3.909 -1.195 2.078 -0.434 RESID 57 (C): -3.378 0.277 0.823 -0.726 1.025 -1.027 RESID 58 (L): 1.283 -0.397 0.468 -1.241 -0.194 -0.216 RESID 59 (Q): 4.804 0.145 0.272 0.968 0.353 0.426 RESID 60 (Q): 2.062 0.164 0.436 0.833 0.512 0.144 RESID 61 (V): -0.873 -0.743 -0.775 0.665 -0.108 -0.154 RESID 62 (C): -1.800 -0.232 0.788 0.655 -0.067 0.140 RESID 63 (H): 2.158 0.199 0.265 0.672 0.704 0.608 RESID 64 (Q): -0.169 -0.029 0.210 0.013 -0.667 -0.316 RESID 65 (I): -0.376 -0.422 1.095 2.801 0.111 0.303 RESID 66 (G): 1.692 ----- 2.119 0.088 ----- 0.110 RESID 67 (D): 1.261 0.033 0.082 0.240 0.753 -0.291 RESID 68 (M): -1.153 -0.058 -1.324 0.550 0.775 -0.045 RESID 69 (G): -0.606 ----- -0.587 0.419 ----- 0.234 RESID 70 (F): -1.630 0.193 -1.303 -0.961 0.451 -0.515 RESID 71 (E): -1.714 -0.004 -0.524 0.527 0.190 -0.279 RESID 72 (A): 4.183 0.447 0.181 -0.989 0.355 0.648 RESID 73 (S): -2.217 -0.147 -0.638 0.048 0.053 0.230 RESID 74 (I): -2.771 -0.397 0.525 1.044 -0.068 0.123 RESID 75 (A): 0.448 -0.316 0.911 1.435 -2.318 -0.583 DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 71 Average Difference: 0.030 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 77 Average Difference: -0.067 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 74 Average Difference: -0.151 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 73 Average Difference: -0.054 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 2.333 ppm Count: 67 Average Difference: -0.443 +/- 2.308 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 71 Average Difference: -0.119 +/- 0.571 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 108.656 1.003 RESID 2 (G): C 174.061 174.061 173.224 0.837 RESID 2 (G): CA 45.651 45.651 44.879 0.772 RESID 2 (G): H 8.539 8.539 8.266 0.273 RESID 3 (H): N 120.603 120.603 119.499 1.104 RESID 3 (H): HA 4.409 4.409 4.600 -0.191 RESID 3 (H): C 176.072 176.072 176.340 -0.268 RESID 3 (H): CA 56.011 56.011 55.380 0.631 RESID 3 (H): CB 33.362 33.362 30.854 2.509 RESID 3 (H): H 8.030 8.030 8.330 -0.300 RESID 4 (M): N 124.310 124.310 122.366 1.944 RESID 4 (M): C 176.179 176.179 177.420 -1.241 RESID 4 (M): CA 61.071 61.071 58.427 2.644 RESID 4 (M): CB 38.720 38.720 32.502 6.218 RESID 4 (M): H 8.410 8.410 8.617 -0.207 RESID 5 (Q): HA 4.296 4.296 4.157 0.139 RESID 5 (Q): C 174.687 174.687 175.634 -0.947 RESID 5 (Q): CA 56.218 56.218 57.663 -1.445 RESID 5 (Q): CB 29.561 29.561 29.151 0.410 RESID 6 (V): N 120.095 120.095 116.550 3.545 RESID 6 (V): HA 4.347 4.347 4.279 0.068 RESID 6 (V): C 174.807 174.807 174.258 0.549 RESID 6 (V): CA 61.418 61.418 60.979 0.439 RESID 6 (V): CB 34.320 34.320 31.535 2.785 RESID 6 (V): H 7.942 7.942 7.786 0.156 RESID 7 (A): N 130.230 130.230 130.163 0.067 RESID 7 (A): HA 4.635 4.635 4.855 -0.220 RESID 7 (A): C 174.913 174.913 175.948 -1.035 RESID 7 (A): CA 50.684 50.684 50.219 0.465 RESID 7 (A): CB 21.637 21.637 21.981 -0.344 RESID 7 (A): H 8.952 8.952 8.424 0.528 RESID 8 (T): N 114.219 114.219 113.325 0.894 RESID 8 (T): HA 5.594 5.594 5.364 0.230 RESID 8 (T): C 174.846 174.846 174.359 0.487 RESID 8 (T): CA 61.524 61.524 60.045 1.479 RESID 8 (T): CB 71.228 71.228 70.479 0.749 RESID 8 (T): H 8.211 8.211 8.331 -0.120 RESID 9 (S): N 121.231 121.231 120.247 0.984 RESID 9 (S): HA 5.049 5.049 4.993 0.056 RESID 9 (S): C 172.023 172.023 172.850 -0.827 RESID 9 (S): CA 57.822 57.822 57.867 -0.045 RESID 9 (S): CB 67.178 67.178 65.562 1.616 RESID 9 (S): H 9.329 9.329 8.986 0.343 RESID 10 (T): N 119.646 119.646 118.566 1.080 RESID 10 (T): HA 5.423 5.423 5.606 -0.183 RESID 10 (T): C 173.754 173.754 174.184 -0.430 RESID 10 (T): CA 61.591 61.591 59.839 1.752 RESID 10 (T): CB 70.230 70.230 70.342 -0.112 RESID 10 (T): H 8.790 8.790 9.201 -0.411 RESID 11 (V): N 122.726 122.726 121.105 1.621 RESID 11 (V): HA 4.688 4.688 5.059 -0.371 RESID 11 (V): C 174.940 174.940 175.418 -0.478 RESID 11 (V): CA 59.487 59.487 59.702 -0.215 RESID 11 (V): CB 35.207 35.207 33.747 1.460 RESID 11 (V): H 8.973 8.973 8.971 0.002 RESID 12 (R): N 127.240 127.240 126.465 0.775 RESID 12 (R): HA 4.551 4.551 4.748 -0.197 RESID 12 (R): C 175.632 175.632 175.142 0.490 RESID 12 (R): CA 55.731 55.731 55.478 0.253 RESID 12 (R): CB 31.020 31.020 31.158 -0.138 RESID 12 (R): H 9.274 9.274 9.147 0.127 RESID 13 (I): N 123.234 123.234 123.788 -0.554 RESID 13 (I): HA 4.741 4.741 4.665 0.076 RESID 13 (I): C 174.540 174.540 175.081 -0.541 RESID 13 (I): CA 60.978 60.978 60.418 0.560 RESID 13 (I): CB 41.487 41.487 40.418 1.069 RESID 13 (I): H 8.210 8.210 8.604 -0.394 RESID 14 (L): N 128.287 128.287 129.869 -1.582 RESID 14 (L): HA 4.765 4.765 4.839 -0.074 RESID 14 (L): C 177.391 177.391 174.743 2.648 RESID 14 (L): CA 54.107 54.107 53.694 0.413 RESID 14 (L): CB 43.616 43.616 44.312 -0.696 RESID 14 (L): H 9.146 9.146 9.190 -0.044 RESID 15 (G): N 107.835 107.835 111.152 -3.317 RESID 15 (G): C 175.726 175.726 173.818 1.908 RESID 15 (G): CA 45.344 45.344 45.148 0.196 RESID 15 (G): H 8.515 8.515 8.039 0.477 RESID 16 (M): N 120.244 120.244 117.520 2.724 RESID 16 (M): HA 4.699 4.699 4.383 0.316 RESID 16 (M): C 177.404 177.404 176.042 1.362 RESID 16 (M): CA 57.116 57.116 57.279 -0.163 RESID 16 (M): CB 34.852 34.852 33.172 1.680 RESID 16 (M): H 8.925 8.925 8.608 0.317 RESID 17 (T): C 174.700 174.700 174.314 0.386 RESID 17 (T): CA 62.736 62.736 60.852 1.884 RESID 17 (T): CB 64.427 64.427 70.415 -5.988 RESID 18 (C): N 120.513 120.513 124.770 -4.257 RESID 18 (C): HA 4.423 4.423 4.114 0.309 RESID 18 (C): C 177.431 177.431 176.567 0.864 RESID 18 (C): CA 55.507 55.507 61.428 -5.921 RESID 18 (C): CB 42.264 42.264 28.044 14.220 RESID 18 (C): H 8.691 8.691 9.002 -0.311 RESID 19 (Q): N 121.231 121.231 119.033 2.198 RESID 19 (Q): HA 4.338 4.338 3.984 0.354 RESID 19 (Q): C 175.832 175.832 178.367 -2.535 RESID 19 (Q): CA 56.583 56.583 58.865 -2.282 RESID 19 (Q): CB 30.678 30.678 27.395 3.283 RESID 19 (Q): H 8.342 8.342 8.814 -0.472 RESID 20 (S): N 116.089 116.089 115.512 0.577 RESID 20 (S): HA 4.381 4.381 4.236 0.145 RESID 20 (S): C 177.004 177.004 176.434 0.570 RESID 20 (S): H 7.953 7.953 8.399 -0.446 RESID 21 (C): N 125.147 125.147 119.575 5.572 RESID 21 (C): HA 4.082 4.082 4.183 -0.101 RESID 21 (C): C 177.004 177.004 176.755 0.249 RESID 21 (C): CA 63.162 63.162 60.862 2.300 RESID 21 (C): CB 28.854 28.854 26.023 2.830 RESID 21 (C): H 7.854 7.854 7.466 0.388 RESID 22 (V): N 118.062 118.062 123.229 -5.167 RESID 22 (V): HA 4.352 4.352 3.522 0.830 RESID 22 (V): C 177.178 177.178 177.944 -0.766 RESID 22 (V): CA 66.545 66.545 67.250 -0.705 RESID 22 (V): CB 31.730 31.730 31.385 0.345 RESID 22 (V): H 6.834 6.834 8.320 -1.486 RESID 23 (K): N 117.823 117.823 119.382 -1.559 RESID 23 (K): HA 4.082 4.082 3.867 0.215 RESID 23 (K): C 178.456 178.456 178.806 -0.350 RESID 23 (K): CA 58.794 58.794 60.223 -1.429 RESID 23 (K): CB 32.439 32.439 32.036 0.403 RESID 23 (K): H 7.936 7.936 8.431 -0.495 RESID 24 (S): N 113.895 113.895 115.268 -1.373 RESID 24 (S): HA 4.068 4.068 4.225 -0.157 RESID 24 (S): C 177.364 177.364 176.643 0.721 RESID 24 (S): CA 62.017 62.017 61.405 0.612 RESID 24 (S): CB 62.600 62.600 63.038 -0.438 RESID 24 (S): H 8.062 8.062 7.778 0.284 RESID 25 (I): N 122.845 122.845 122.020 0.825 RESID 25 (I): HA 3.542 3.542 3.859 -0.317 RESID 25 (I): C 177.537 177.537 176.507 1.030 RESID 25 (I): CA 66.012 66.012 63.374 2.638 RESID 25 (I): CB 38.791 38.791 37.866 0.925 RESID 25 (I): H 7.888 7.888 7.783 0.105 RESID 26 (E): N 118.630 118.630 122.480 -3.850 RESID 26 (E): HA 3.628 3.628 3.929 -0.301 RESID 26 (E): C 180.041 180.041 178.918 1.123 RESID 26 (E): CA 61.178 61.178 59.829 1.349 RESID 26 (E): CB 29.601 29.601 29.366 0.235 RESID 26 (E): H 8.519 8.519 8.338 0.181 RESID 27 (D): N 119.676 119.676 119.480 0.196 RESID 27 (D): HA 4.338 4.338 4.385 -0.047 RESID 27 (D): C 178.070 178.070 178.635 -0.565 RESID 27 (D): CA 57.529 57.529 57.256 0.273 RESID 27 (D): CB 40.423 40.423 40.900 -0.477 RESID 27 (D): H 8.973 8.973 7.974 0.999 RESID 28 (R): N 118.092 118.092 118.858 -0.766 RESID 28 (R): HA 4.181 4.181 4.134 0.047 RESID 28 (R): C 179.296 179.296 179.132 0.164 RESID 28 (R): CA 58.595 58.595 58.108 0.487 RESID 28 (R): CB 30.310 30.310 29.778 0.532 RESID 28 (R): H 7.630 7.630 7.491 0.139 RESID 29 (I): N 116.597 116.597 119.401 -2.804 RESID 29 (I): HA 3.947 3.947 3.874 0.073 RESID 29 (I): C 177.777 177.777 176.254 1.523 RESID 29 (I): CA 60.685 60.685 62.793 -2.108 RESID 29 (I): CB 35.278 35.278 37.969 -2.691 RESID 29 (I): H 8.427 8.427 8.442 -0.015 RESID 30 (S): N 113.160 113.160 114.358 -1.198 RESID 30 (S): HA 4.049 4.049 4.140 -0.091 RESID 30 (S): C 173.941 173.941 176.194 -2.253 RESID 30 (S): CA 62.110 62.110 61.330 0.780 RESID 30 (S): CB 62.884 62.884 63.325 -0.441 RESID 30 (S): H 8.236 8.236 8.207 0.029 RESID 31 (N): N 115.520 115.520 119.026 -3.506 RESID 31 (N): HA 4.774 4.774 4.600 0.174 RESID 31 (N): C 175.046 175.046 175.754 -0.708 RESID 31 (N): CA 53.547 53.547 54.750 -1.203 RESID 31 (N): CB 39.997 39.997 38.839 1.158 RESID 31 (N): H 6.919 6.919 7.713 -0.794 RESID 32 (L): N 122.666 122.666 122.092 0.574 RESID 32 (L): HA 4.336 4.336 4.330 0.006 RESID 32 (L): C 177.071 177.071 176.404 0.667 RESID 32 (L): CA 54.839 54.839 54.788 0.051 RESID 32 (L): CB 41.807 41.807 41.576 0.231 RESID 32 (L): H 7.620 7.620 7.363 0.257 RESID 33 (K): N 125.955 125.955 125.122 0.833 RESID 33 (K): HA 4.054 4.054 4.347 -0.293 RESID 33 (K): C 176.698 176.698 177.431 -0.733 RESID 33 (K): CA 57.982 57.982 56.208 1.774 RESID 33 (K): CB 31.942 31.942 32.870 -0.928 RESID 33 (K): H 8.451 8.451 8.580 -0.129 RESID 34 (G): N 110.541 110.541 108.260 2.281 RESID 34 (G): C 173.381 173.381 173.061 0.320 RESID 34 (G): CA 45.544 45.544 44.788 0.756 RESID 34 (G): H 8.616 8.616 8.697 -0.081 RESID 35 (I): N 119.258 119.258 120.415 -1.157 RESID 35 (I): HA 4.272 4.272 4.650 -0.378 RESID 35 (I): C 176.352 176.352 175.157 1.195 RESID 35 (I): CA 58.608 58.608 59.651 -1.043 RESID 35 (I): CB 35.029 35.029 39.420 -4.391 RESID 35 (I): H 7.580 7.580 7.624 -0.044 RESID 36 (I): N 130.708 130.708 130.032 0.676 RESID 36 (I): HA 4.081 4.081 4.042 0.039 RESID 36 (I): C 176.298 176.298 176.577 -0.279 RESID 36 (I): CA 61.791 61.791 62.649 -0.858 RESID 36 (I): CB 38.152 38.152 38.051 0.101 RESID 36 (I): H 9.244 9.244 8.827 0.417 RESID 37 (S): N 111.336 111.336 111.174 0.162 RESID 37 (S): HA 4.613 4.613 4.642 -0.029 RESID 37 (S): C 171.809 171.809 172.146 -0.337 RESID 37 (S): CA 57.636 57.636 58.083 -0.447 RESID 37 (S): CB 64.729 64.729 64.840 -0.111 RESID 37 (S): H 8.002 8.002 7.846 0.156 RESID 38 (M): N 123.742 123.742 124.665 -0.923 RESID 38 (M): HA 5.006 5.006 4.878 0.129 RESID 38 (M): C 172.755 172.755 174.542 -1.787 RESID 38 (M): CA 54.719 54.719 55.112 -0.393 RESID 38 (M): CB 35.562 35.562 34.725 0.837 RESID 38 (M): H 8.651 8.651 8.548 0.103 RESID 39 (K): N 126.343 126.343 127.560 -1.217 RESID 39 (K): HA 4.954 4.954 4.703 0.251 RESID 39 (K): C 175.872 175.872 174.361 1.511 RESID 39 (K): CA 53.907 53.907 54.670 -0.763 RESID 39 (K): CB 34.604 34.604 37.196 -2.592 RESID 39 (K): H 8.173 8.173 9.102 -0.929 RESID 40 (V): N 131.217 131.217 121.516 9.701 RESID 40 (V): HA 4.267 4.267 4.309 -0.042 RESID 40 (V): C 174.327 174.327 175.024 -0.697 RESID 40 (V): CA 61.899 61.899 61.287 0.612 RESID 40 (V): CB 32.617 32.617 33.895 -1.278 RESID 40 (V): H 10.339 10.339 8.364 1.975 RESID 41 (S): N 121.440 121.440 122.264 -0.824 RESID 41 (S): HA 4.878 4.878 4.752 0.126 RESID 41 (S): C 175.179 175.179 174.387 0.792 RESID 41 (S): CA 55.359 55.359 56.335 -0.976 RESID 41 (S): CB 63.381 63.381 63.620 -0.239 RESID 41 (S): H 9.122 9.122 8.700 0.422 RESID 42 (L): N 131.575 131.575 130.484 1.091 RESID 42 (L): HA 4.805 4.805 4.163 0.642 RESID 42 (L): C 179.189 179.189 178.221 0.968 RESID 42 (L): CA 58.262 58.262 57.214 1.048 RESID 42 (L): CB 41.913 41.913 42.105 -0.192 RESID 42 (L): H 9.139 9.139 8.899 0.240 RESID 43 (E): N 117.524 117.524 117.735 -0.211 RESID 43 (E): HA 4.805 4.805 4.016 0.789 RESID 43 (E): C 178.456 178.456 178.346 0.110 RESID 43 (E): CA 59.926 59.926 58.701 1.225 RESID 43 (E): CB 29.317 29.317 28.899 0.418 RESID 43 (E): H 9.041 9.041 8.520 0.521 RESID 44 (Q): N 113.278 113.278 117.624 -4.346 RESID 44 (Q): HA 4.336 4.336 4.214 0.122 RESID 44 (Q): C 176.765 176.765 177.168 -0.403 RESID 44 (Q): CA 55.545 55.545 55.798 -0.253 RESID 44 (Q): CB 29.601 29.601 29.465 0.136 RESID 44 (Q): H 7.651 7.651 7.694 -0.043 RESID 45 (G): N 110.453 110.453 108.320 2.133 RESID 45 (G): C 174.487 174.487 173.715 0.772 RESID 45 (G): CA 47.342 47.342 45.639 1.703 RESID 45 (G): H 7.884 7.884 8.118 -0.234 RESID 46 (S): N 111.130 111.130 113.318 -2.188 RESID 46 (S): HA 5.412 5.412 5.386 0.026 RESID 46 (S): C 171.503 171.503 172.167 -0.664 RESID 46 (S): CA 56.544 56.544 56.511 0.033 RESID 46 (S): CB 66.327 66.327 66.593 -0.265 RESID 46 (S): H 7.807 7.807 7.775 0.032 RESID 47 (A): N 120.663 120.663 122.106 -1.443 RESID 47 (A): HA 5.295 5.295 4.937 0.358 RESID 47 (A): C 175.806 175.806 175.919 -0.113 RESID 47 (A): CA 50.352 50.352 50.695 -0.343 RESID 47 (A): CB 24.951 24.951 21.755 3.196 RESID 47 (A): H 9.349 9.349 8.895 0.454 RESID 48 (T): N 117.344 117.344 121.344 -4.000 RESID 48 (T): HA 4.880 4.880 5.098 -0.218 RESID 48 (T): C 173.847 173.847 173.978 -0.131 RESID 48 (T): CA 62.163 62.163 62.413 -0.250 RESID 48 (T): CB 69.698 69.698 69.290 0.408 RESID 48 (T): H 8.634 8.634 8.724 -0.090 RESID 49 (V): N 129.782 129.782 122.714 7.068 RESID 49 (V): HA 4.858 4.858 5.213 -0.355 RESID 49 (V): C 173.208 173.208 174.163 -0.955 RESID 49 (V): CA 59.860 59.860 59.532 0.328 RESID 49 (V): CB 34.852 34.852 35.459 -0.607 RESID 49 (V): H 9.400 9.400 9.263 0.137 RESID 50 (K): N 128.107 128.107 123.795 4.312 RESID 50 (K): HA 5.924 5.924 5.467 0.457 RESID 50 (K): C 176.671 176.671 175.784 0.887 RESID 50 (K): CA 55.052 55.052 55.020 0.032 RESID 50 (K): CB 34.355 34.355 34.488 -0.133 RESID 50 (K): H 8.997 8.997 8.727 0.270 RESID 51 (Y): N 124.310 124.310 119.728 4.582 RESID 51 (Y): HA 5.551 5.551 5.190 0.361 RESID 51 (Y): C 171.343 171.343 172.978 -1.635 RESID 51 (Y): CA 55.492 55.492 55.979 -0.487 RESID 51 (Y): CB 41.452 41.452 41.496 -0.044 RESID 51 (Y): H 9.478 9.478 8.914 0.564 RESID 52 (V): N 122.068 122.068 120.572 1.496 RESID 52 (V): HA 4.720 4.720 4.671 0.049 RESID 52 (V): C 176.045 176.045 174.853 1.192 RESID 52 (V): CA 59.580 59.580 59.092 0.488 RESID 52 (V): CB 32.688 32.688 32.198 0.490 RESID 52 (V): H 8.702 8.702 8.955 -0.253 RESID 53 (P): HA 4.367 4.367 4.773 -0.406 RESID 53 (P): C 177.111 177.111 177.856 -0.745 RESID 53 (P): CA 64.341 64.341 65.351 -1.010 RESID 53 (P): CB 31.940 31.940 32.038 -0.098 RESID 54 (S): N 109.924 109.924 112.895 -2.971 RESID 54 (S): HA 4.345 4.345 4.254 0.091 RESID 54 (S): C 174.580 174.580 175.595 -1.015 RESID 54 (S): CA 59.726 59.726 61.318 -1.591 RESID 54 (S): CB 62.635 62.635 63.306 -0.672 RESID 54 (S): H 7.898 7.898 8.548 -0.650 RESID 55 (V): N 121.919 121.919 119.173 2.746 RESID 55 (V): HA 4.123 4.123 4.049 0.074 RESID 55 (V): C 174.607 174.607 176.033 -1.426 RESID 55 (V): CA 63.721 63.721 63.861 -0.140 RESID 55 (V): CB 34.568 34.568 33.214 1.355 RESID 55 (V): H 8.163 8.163 7.625 0.538 RESID 56 (V): N 121.380 121.380 112.493 8.887 RESID 56 (V): HA 4.571 4.571 4.928 -0.357 RESID 56 (V): C 170.477 170.477 174.113 -3.636 RESID 56 (V): CA 59.833 59.833 59.628 0.205 RESID 56 (V): CB 35.420 35.420 35.103 0.317 RESID 56 (V): H 8.254 8.254 8.102 0.152 RESID 57 (C): N 121.201 121.201 118.919 2.282 RESID 57 (C): HA 5.104 5.104 4.947 0.157 RESID 57 (C): C 176.591 176.591 175.403 1.188 RESID 57 (C): CA 55.625 55.625 56.201 -0.576 RESID 57 (C): CB 30.878 30.878 31.187 -0.309 RESID 57 (C): H 7.885 7.885 8.150 -0.265 RESID 58 (L): N 125.028 125.028 123.468 1.560 RESID 58 (L): HA 3.628 3.628 3.901 -0.273 RESID 58 (L): C 179.335 179.335 178.520 0.815 RESID 58 (L): CA 57.405 57.405 58.325 -0.921 RESID 58 (L): CB 41.308 41.308 41.738 -0.430 RESID 58 (L): H 8.555 8.555 8.730 -0.175 RESID 59 (Q): N 120.812 120.812 117.541 3.271 RESID 59 (Q): HA 3.969 3.969 3.937 0.032 RESID 59 (Q): C 178.629 178.629 178.247 0.382 RESID 59 (Q): CA 59.753 59.753 59.713 0.040 RESID 59 (Q): CB 27.888 27.888 28.128 -0.240 RESID 59 (Q): H 9.081 9.081 8.671 0.410 RESID 60 (Q): N 120.513 120.513 119.754 0.759 RESID 60 (Q): HA 4.161 4.161 3.995 0.166 RESID 60 (Q): C 179.002 179.002 178.402 0.600 RESID 60 (Q): CA 58.887 58.887 59.078 -0.191 RESID 60 (Q): CB 28.749 28.749 28.651 0.099 RESID 60 (Q): H 7.793 7.793 7.556 0.237 RESID 61 (V): N 119.886 119.886 119.642 0.244 RESID 61 (V): HA 3.294 3.294 3.685 -0.391 RESID 61 (V): C 177.564 177.564 178.113 -0.549 RESID 61 (V): CA 67.104 67.104 66.262 0.842 RESID 61 (V): CB 31.233 31.233 30.955 0.278 RESID 61 (V): H 7.359 7.359 7.763 -0.404 RESID 62 (C): N 116.059 116.059 118.430 -2.371 RESID 62 (C): HA 3.804 3.804 4.006 -0.202 RESID 62 (C): C 177.630 177.630 176.526 1.104 RESID 62 (C): CA 64.667 64.667 63.012 1.655 RESID 62 (C): CB 26.513 26.513 27.370 -0.857 RESID 62 (C): H 8.034 8.034 8.639 -0.605 RESID 63 (H): N 121.440 121.440 119.621 1.819 RESID 63 (H): HA 4.423 4.423 4.170 0.253 RESID 63 (H): C 178.097 178.097 177.522 0.575 RESID 63 (H): CA 59.340 59.340 60.604 -1.264 RESID 63 (H): CB 30.381 30.381 29.893 0.488 RESID 63 (H): H 8.430 8.430 8.318 0.112 RESID 64 (Q): N 118.839 118.839 117.798 1.041 RESID 64 (Q): HA 4.027 4.027 4.003 0.024 RESID 64 (Q): C 178.536 178.536 178.689 -0.153 RESID 64 (Q): CA 59.340 59.340 58.688 0.652 RESID 64 (Q): CB 28.110 28.110 28.368 -0.258 RESID 64 (Q): H 8.102 8.102 7.811 0.291 RESID 65 (I): N 119.228 119.228 119.246 -0.018 RESID 65 (I): HA 3.685 3.685 4.045 -0.360 RESID 65 (I): C 178.656 178.656 177.435 1.221 RESID 65 (I): CA 66.052 66.052 62.962 3.090 RESID 65 (I): CB 38.365 38.365 38.069 0.296 RESID 65 (I): H 7.858 7.858 7.442 0.416 RESID 66 (G): N 109.453 109.453 108.446 1.007 RESID 66 (G): C 178.643 178.643 175.355 3.288 RESID 66 (G): CA 47.102 47.102 47.311 -0.209 RESID 66 (G): H 8.379 8.379 8.479 -0.100 RESID 67 (D): N 123.114 123.114 120.404 2.710 RESID 67 (D): HA 4.464 4.464 4.292 0.172 RESID 67 (D): C 177.497 177.497 177.654 -0.157 RESID 67 (D): CA 56.557 56.557 56.169 0.389 RESID 67 (D): CB 41.097 41.097 40.755 0.342 RESID 67 (D): H 8.091 8.091 7.898 0.193 RESID 68 (M): N 115.939 115.939 117.240 -1.301 RESID 68 (M): HA 4.297 4.297 4.306 -0.009 RESID 68 (M): C 175.739 175.739 176.748 -1.009 RESID 68 (M): CA 56.490 56.490 56.040 0.450 RESID 68 (M): CB 34.355 34.355 33.479 0.876 RESID 68 (M): H 7.576 7.576 7.572 0.004 RESID 69 (G): N 104.775 104.775 104.384 0.391 RESID 69 (G): C 173.328 173.328 173.772 -0.444 RESID 69 (G): CA 44.785 44.785 44.234 0.551 RESID 69 (G): H 7.880 7.880 7.282 0.598 RESID 70 (F): N 118.809 118.809 120.082 -1.273 RESID 70 (F): HA 4.912 4.912 4.730 0.182 RESID 70 (F): C 173.768 173.768 174.099 -0.331 RESID 70 (F): CA 56.158 56.158 56.881 -0.723 RESID 70 (F): CB 40.636 40.636 41.580 -0.944 RESID 70 (F): H 6.905 6.905 7.581 -0.676 RESID 71 (E): N 119.497 119.497 121.915 -2.418 RESID 71 (E): HA 4.581 4.581 4.680 -0.099 RESID 71 (E): C 174.993 174.993 174.426 0.567 RESID 71 (E): CA 56.212 56.212 55.132 1.080 RESID 71 (E): CB 31.375 31.375 32.747 -1.372 RESID 71 (E): H 8.081 8.081 8.386 -0.305 RESID 72 (A): N 129.662 129.662 128.776 0.886 RESID 72 (A): HA 5.835 5.835 5.640 0.195 RESID 72 (A): C 176.179 176.179 176.133 0.046 RESID 72 (A): CA 49.992 49.992 50.298 -0.306 RESID 72 (A): CB 22.964 22.964 22.358 0.606 RESID 72 (A): H 8.925 8.925 8.594 0.331 RESID 73 (S): N 114.042 114.042 117.016 -2.974 RESID 73 (S): HA 4.716 4.716 4.988 -0.272 RESID 73 (S): C 172.675 172.675 173.436 -0.761 RESID 73 (S): CA 57.156 57.156 56.662 0.494 RESID 73 (S): CB 65.581 65.581 66.752 -1.171 RESID 73 (S): H 8.794 8.794 8.652 0.142 RESID 74 (I): N 122.487 122.487 123.539 -1.052 RESID 74 (I): HA 3.976 3.976 4.057 -0.081 RESID 74 (I): C 176.045 176.045 174.580 1.465 RESID 74 (I): CA 62.576 62.576 61.497 1.079 RESID 74 (I): CB 38.471 38.471 39.285 -0.814 RESID 74 (I): H 8.813 8.813 8.843 -0.030 RESID 75 (A): N 131.516 131.516 130.435 1.081 RESID 75 (A): HA 4.464 4.464 4.839 -0.375 RESID 75 (A): C 176.045 176.045 174.667 1.378 RESID 75 (A): CA 52.229 52.229 51.450 0.779 RESID 75 (A): CB 19.842 19.842 21.231 -1.389 RESID 75 (A): H 8.400 8.400 8.787 -0.387 N HA C CA CB H RESID 3 (H): 1.104 -0.191 -0.268 0.631 2.509 -0.300 RESID 4 (M): 1.944 ----- -1.241 2.644 6.218 -0.207 RESID 5 (Q): ----- 0.139 -0.947 -1.445 0.410 ----- RESID 6 (V): 3.545 0.068 0.549 0.439 2.785 0.156 RESID 7 (A): 0.067 -0.220 -1.035 0.465 -0.344 0.528 RESID 8 (T): 0.894 0.230 0.487 1.479 0.749 -0.120 RESID 9 (S): 0.984 0.056 -0.827 -0.045 1.616 0.343 RESID 10 (T): 1.080 -0.183 -0.430 1.752 -0.112 -0.411 RESID 11 (V): 1.621 -0.371 -0.478 -0.215 1.460 0.002 RESID 12 (R): 0.775 -0.197 0.490 0.253 -0.138 0.127 RESID 13 (I): -0.554 0.076 -0.541 0.560 1.069 -0.394 RESID 14 (L): -1.582 -0.074 2.648 0.413 -0.696 -0.044 RESID 15 (G): -3.317 ----- 1.908 0.196 ----- 0.477 RESID 16 (M): 2.724 0.316 1.362 -0.163 1.680 0.317 RESID 17 (T): ----- ----- 0.386 1.884 -5.988 ----- RESID 18 (C): -4.257 0.309 0.864 -5.921 14.220 -0.311 RESID 19 (Q): 2.198 0.354 -2.535 -2.282 3.283 -0.472 RESID 20 (S): 0.577 0.145 0.570 ----- ----- -0.446 RESID 21 (C): 5.572 -0.101 0.249 2.300 2.830 0.388 RESID 22 (V): -5.167 0.830 -0.766 -0.705 0.345 -1.486 RESID 23 (K): -1.559 0.215 -0.350 -1.429 0.403 -0.495 RESID 24 (S): -1.373 -0.157 0.721 0.612 -0.438 0.284 RESID 25 (I): 0.825 -0.317 1.030 2.638 0.925 0.105 RESID 26 (E): -3.850 -0.301 1.123 1.349 0.235 0.181 RESID 27 (D): 0.196 -0.047 -0.565 0.273 -0.477 0.999 RESID 28 (R): -0.766 0.047 0.164 0.487 0.532 0.139 RESID 29 (I): -2.804 0.073 1.523 -2.108 -2.691 -0.015 RESID 30 (S): -1.198 -0.091 -2.253 0.780 -0.441 0.029 RESID 31 (N): -3.506 0.174 -0.708 -1.203 1.158 -0.794 RESID 32 (L): 0.574 0.006 0.667 0.051 0.231 0.257 RESID 33 (K): 0.833 -0.293 -0.733 1.774 -0.928 -0.129 RESID 34 (G): 2.281 ----- 0.320 0.756 ----- -0.081 RESID 35 (I): -1.157 -0.378 1.195 -1.043 -4.391 -0.044 RESID 36 (I): 0.676 0.039 -0.279 -0.858 0.101 0.417 RESID 37 (S): 0.162 -0.029 -0.337 -0.447 -0.111 0.156 RESID 38 (M): -0.923 0.129 -1.787 -0.393 0.837 0.103 RESID 39 (K): -1.217 0.251 1.511 -0.763 -2.592 -0.929 RESID 40 (V): 9.701 -0.042 -0.697 0.612 -1.278 1.975 RESID 41 (S): -0.824 0.126 0.792 -0.976 -0.239 0.422 RESID 42 (L): 1.091 0.642 0.968 1.048 -0.192 0.240 RESID 43 (E): -0.211 0.789 0.110 1.225 0.418 0.521 RESID 44 (Q): -4.346 0.122 -0.403 -0.253 0.136 -0.043 RESID 45 (G): 2.133 ----- 0.772 1.703 ----- -0.234 RESID 46 (S): -2.188 0.026 -0.664 0.033 -0.265 0.032 RESID 47 (A): -1.443 0.358 -0.113 -0.343 3.196 0.454 RESID 48 (T): -4.000 -0.218 -0.131 -0.250 0.408 -0.090 RESID 49 (V): 7.068 -0.355 -0.955 0.328 -0.607 0.137 RESID 50 (K): 4.312 0.457 0.887 0.032 -0.133 0.270 RESID 51 (Y): 4.582 0.361 -1.635 -0.487 -0.044 0.564 RESID 52 (V): 1.496 0.049 1.192 0.488 0.490 -0.253 RESID 53 (P): ----- -0.406 -0.745 -1.010 -0.098 ----- RESID 54 (S): -2.971 0.091 -1.015 -1.591 -0.672 -0.650 RESID 55 (V): 2.746 0.074 -1.426 -0.140 1.355 0.538 RESID 56 (V): 8.887 -0.357 -3.636 0.205 0.317 0.152 RESID 57 (C): 2.282 0.157 1.188 -0.576 -0.309 -0.265 RESID 58 (L): 1.560 -0.273 0.815 -0.921 -0.430 -0.175 RESID 59 (Q): 3.271 0.032 0.382 0.040 -0.240 0.410 RESID 60 (Q): 0.759 0.166 0.600 -0.191 0.099 0.237 RESID 61 (V): 0.244 -0.391 -0.549 0.842 0.278 -0.404 RESID 62 (C): -2.371 -0.202 1.104 1.655 -0.857 -0.605 RESID 63 (H): 1.819 0.253 0.575 -1.264 0.488 0.112 RESID 64 (Q): 1.041 0.024 -0.153 0.652 -0.258 0.291 RESID 65 (I): -0.018 -0.360 1.221 3.090 0.296 0.416 RESID 66 (G): 1.007 ----- 3.288 -0.209 ----- -0.100 RESID 67 (D): 2.710 0.172 -0.157 0.389 0.342 0.193 RESID 68 (M): -1.301 -0.009 -1.009 0.450 0.876 0.004 RESID 69 (G): 0.391 ----- -0.444 0.551 ----- 0.598 RESID 70 (F): -1.273 0.182 -0.331 -0.723 -0.944 -0.676 RESID 71 (E): -2.418 -0.099 0.567 1.080 -1.372 -0.305 RESID 72 (A): 0.886 0.195 0.046 -0.306 0.606 0.331 RESID 73 (S): -2.974 -0.272 -0.761 0.494 -1.171 0.142 RESID 74 (I): -1.052 -0.081 1.465 1.079 -0.814 -0.030 RESID 75 (A): 1.081 -0.375 1.378 0.779 -1.389 -0.387 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 71 Average Difference: -0.396 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 77 Average Difference: -0.048 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 74 Average Difference: -0.068 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 73 Average Difference: -0.151 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 2.391 ppm Count: 67 Average Difference: -0.332 +/- 2.385 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 71 Average Difference: -0.034 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 108.732 0.927 RESID 2 (G): C 174.061 174.061 174.022 0.039 RESID 2 (G): CA 45.651 45.651 44.935 0.716 RESID 2 (G): H 8.539 8.539 8.310 0.229 RESID 3 (H): N 120.603 120.603 121.155 -0.552 RESID 3 (H): HA 4.409 4.409 4.698 -0.289 RESID 3 (H): C 176.072 176.072 174.270 1.802 RESID 3 (H): CA 56.011 56.011 55.369 0.642 RESID 3 (H): CB 33.362 33.362 30.025 3.337 RESID 3 (H): H 8.030 8.030 8.511 -0.481 RESID 4 (M): N 124.310 124.310 124.342 -0.032 RESID 4 (M): C 176.179 176.179 175.454 0.725 RESID 4 (M): CA 61.071 61.071 54.963 6.108 RESID 4 (M): CB 38.720 38.720 33.323 5.397 RESID 4 (M): H 8.410 8.410 8.686 -0.276 RESID 5 (Q): HA 4.296 4.296 4.675 -0.379 RESID 5 (Q): C 174.687 174.687 173.972 0.715 RESID 5 (Q): CA 56.218 56.218 55.091 1.127 RESID 5 (Q): CB 29.561 29.561 30.621 -1.060 RESID 6 (V): N 120.095 120.095 123.432 -3.337 RESID 6 (V): HA 4.347 4.347 4.671 -0.324 RESID 6 (V): C 174.807 174.807 173.897 0.910 RESID 6 (V): CA 61.418 61.418 60.610 0.808 RESID 6 (V): CB 34.320 34.320 34.563 -0.243 RESID 6 (V): H 7.942 7.942 8.559 -0.617 RESID 7 (A): N 130.230 130.230 130.793 -0.563 RESID 7 (A): HA 4.635 4.635 4.979 -0.344 RESID 7 (A): C 174.913 174.913 175.418 -0.505 RESID 7 (A): CA 50.684 50.684 51.190 -0.506 RESID 7 (A): CB 21.637 21.637 21.896 -0.259 RESID 7 (A): H 8.952 8.952 8.312 0.640 RESID 8 (T): N 114.219 114.219 114.630 -0.411 RESID 8 (T): HA 5.594 5.594 5.453 0.141 RESID 8 (T): C 174.846 174.846 174.258 0.588 RESID 8 (T): CA 61.524 61.524 60.370 1.154 RESID 8 (T): CB 71.228 71.228 70.061 1.167 RESID 8 (T): H 8.211 8.211 8.390 -0.179 RESID 9 (S): N 121.231 121.231 120.154 1.077 RESID 9 (S): HA 5.049 5.049 4.920 0.129 RESID 9 (S): C 172.023 172.023 173.043 -1.020 RESID 9 (S): CA 57.822 57.822 57.073 0.749 RESID 9 (S): CB 67.178 67.178 65.934 1.244 RESID 9 (S): H 9.329 9.329 8.354 0.975 RESID 10 (T): N 119.646 119.646 119.908 -0.262 RESID 10 (T): HA 5.423 5.423 5.561 -0.138 RESID 10 (T): C 173.754 173.754 174.718 -0.964 RESID 10 (T): CA 61.591 61.591 59.907 1.684 RESID 10 (T): CB 70.230 70.230 69.995 0.235 RESID 10 (T): H 8.790 8.790 8.745 0.045 RESID 11 (V): N 122.726 122.726 121.423 1.303 RESID 11 (V): HA 4.688 4.688 5.246 -0.558 RESID 11 (V): C 174.940 174.940 175.203 -0.263 RESID 11 (V): CA 59.487 59.487 59.440 0.047 RESID 11 (V): CB 35.207 35.207 33.824 1.383 RESID 11 (V): H 8.973 8.973 9.039 -0.066 RESID 12 (R): N 127.240 127.240 125.193 2.047 RESID 12 (R): HA 4.551 4.551 4.788 -0.237 RESID 12 (R): C 175.632 175.632 175.189 0.443 RESID 12 (R): CA 55.731 55.731 55.224 0.507 RESID 12 (R): CB 31.020 31.020 31.843 -0.823 RESID 12 (R): H 9.274 9.274 8.761 0.513 RESID 13 (I): N 123.234 123.234 121.629 1.605 RESID 13 (I): HA 4.741 4.741 4.362 0.379 RESID 13 (I): C 174.540 174.540 174.969 -0.429 RESID 13 (I): CA 60.978 60.978 60.762 0.216 RESID 13 (I): CB 41.487 41.487 39.733 1.754 RESID 13 (I): H 8.210 8.210 8.771 -0.561 RESID 14 (L): N 128.287 128.287 130.457 -2.170 RESID 14 (L): HA 4.765 4.765 4.801 -0.036 RESID 14 (L): C 177.391 177.391 174.494 2.897 RESID 14 (L): CA 54.107 54.107 53.786 0.321 RESID 14 (L): CB 43.616 43.616 44.648 -1.032 RESID 14 (L): H 9.146 9.146 9.114 0.032 RESID 15 (G): N 107.835 107.835 109.938 -2.103 RESID 15 (G): C 175.726 175.726 174.515 1.211 RESID 15 (G): CA 45.344 45.344 45.301 0.043 RESID 15 (G): H 8.515 8.515 7.851 0.664 RESID 16 (M): N 120.244 120.244 118.870 1.374 RESID 16 (M): HA 4.699 4.699 4.353 0.346 RESID 16 (M): C 177.404 177.404 176.465 0.939 RESID 16 (M): CA 57.116 57.116 58.092 -0.976 RESID 16 (M): CB 34.852 34.852 33.047 1.805 RESID 16 (M): H 8.925 8.925 8.942 -0.017 RESID 17 (T): C 174.700 174.700 174.044 0.656 RESID 17 (T): CA 62.736 62.736 60.668 2.068 RESID 17 (T): CB 64.427 64.427 69.679 -5.252 RESID 18 (C): N 120.513 120.513 125.211 -4.698 RESID 18 (C): HA 4.423 4.423 4.000 0.423 RESID 18 (C): C 177.431 177.431 176.482 0.949 RESID 18 (C): CA 55.507 55.507 60.704 -5.197 RESID 18 (C): CB 42.264 42.264 27.626 14.638 RESID 18 (C): H 8.691 8.691 8.914 -0.223 RESID 19 (Q): N 121.231 121.231 119.896 1.335 RESID 19 (Q): HA 4.338 4.338 3.958 0.380 RESID 19 (Q): C 175.832 175.832 177.432 -1.600 RESID 19 (Q): CA 56.583 56.583 59.654 -3.071 RESID 19 (Q): CB 30.678 30.678 27.791 2.887 RESID 19 (Q): H 8.342 8.342 8.456 -0.114 RESID 20 (S): N 116.089 116.089 115.570 0.519 RESID 20 (S): HA 4.381 4.381 4.252 0.129 RESID 20 (S): C 177.004 177.004 176.427 0.577 RESID 20 (S): H 7.953 7.953 8.413 -0.460 RESID 21 (C): N 125.147 125.147 119.486 5.661 RESID 21 (C): HA 4.082 4.082 4.281 -0.199 RESID 21 (C): C 177.004 177.004 176.575 0.429 RESID 21 (C): CA 63.162 63.162 60.571 2.591 RESID 21 (C): CB 28.854 28.854 25.868 2.986 RESID 21 (C): H 7.854 7.854 7.062 0.792 RESID 22 (V): N 118.062 118.062 123.095 -5.033 RESID 22 (V): HA 4.352 4.352 3.510 0.842 RESID 22 (V): C 177.178 177.178 177.775 -0.597 RESID 22 (V): CA 66.545 66.545 67.305 -0.760 RESID 22 (V): CB 31.730 31.730 31.188 0.542 RESID 22 (V): H 6.834 6.834 8.202 -1.368 RESID 23 (K): N 117.823 117.823 120.116 -2.293 RESID 23 (K): HA 4.082 4.082 3.894 0.188 RESID 23 (K): C 178.456 178.456 178.528 -0.072 RESID 23 (K): CA 58.794 58.794 60.018 -1.224 RESID 23 (K): CB 32.439 32.439 32.172 0.267 RESID 23 (K): H 7.936 7.936 8.326 -0.390 RESID 24 (S): N 113.895 113.895 115.264 -1.369 RESID 24 (S): HA 4.068 4.068 4.226 -0.158 RESID 24 (S): C 177.364 177.364 176.817 0.547 RESID 24 (S): CA 62.017 62.017 62.194 -0.177 RESID 24 (S): CB 62.600 62.600 62.867 -0.267 RESID 24 (S): H 8.062 8.062 7.849 0.213 RESID 25 (I): N 122.845 122.845 123.012 -0.167 RESID 25 (I): HA 3.542 3.542 3.770 -0.228 RESID 25 (I): C 177.537 177.537 176.826 0.711 RESID 25 (I): CA 66.012 66.012 64.246 1.766 RESID 25 (I): CB 38.791 38.791 37.987 0.804 RESID 25 (I): H 7.888 7.888 8.008 -0.120 RESID 26 (E): N 118.630 118.630 121.593 -2.963 RESID 26 (E): HA 3.628 3.628 3.891 -0.263 RESID 26 (E): C 180.041 180.041 178.750 1.291 RESID 26 (E): CA 61.178 61.178 60.148 1.030 RESID 26 (E): CB 29.601 29.601 29.504 0.097 RESID 26 (E): H 8.519 8.519 8.627 -0.108 RESID 27 (D): N 119.676 119.676 119.757 -0.081 RESID 27 (D): HA 4.338 4.338 4.435 -0.097 RESID 27 (D): C 178.070 178.070 178.700 -0.630 RESID 27 (D): CA 57.529 57.529 57.292 0.237 RESID 27 (D): CB 40.423 40.423 40.517 -0.094 RESID 27 (D): H 8.973 8.973 8.409 0.564 RESID 28 (R): N 118.092 118.092 120.383 -2.291 RESID 28 (R): HA 4.181 4.181 4.276 -0.095 RESID 28 (R): C 179.296 179.296 178.846 0.450 RESID 28 (R): CA 58.595 58.595 58.853 -0.258 RESID 28 (R): CB 30.310 30.310 30.252 0.058 RESID 28 (R): H 7.630 7.630 7.407 0.223 RESID 29 (I): N 116.597 116.597 119.531 -2.934 RESID 29 (I): HA 3.947 3.947 3.907 0.040 RESID 29 (I): C 177.777 177.777 177.420 0.357 RESID 29 (I): CA 60.685 60.685 63.390 -2.705 RESID 29 (I): CB 35.278 35.278 38.131 -2.853 RESID 29 (I): H 8.427 8.427 8.491 -0.064 RESID 30 (S): N 113.160 113.160 114.819 -1.659 RESID 30 (S): HA 4.049 4.049 4.282 -0.233 RESID 30 (S): C 173.941 173.941 175.605 -1.664 RESID 30 (S): CA 62.110 62.110 61.180 0.930 RESID 30 (S): CB 62.884 62.884 63.366 -0.482 RESID 30 (S): H 8.236 8.236 8.000 0.236 RESID 31 (N): N 115.520 115.520 119.310 -3.790 RESID 31 (N): HA 4.774 4.774 4.610 0.164 RESID 31 (N): C 175.046 175.046 174.678 0.368 RESID 31 (N): CA 53.547 53.547 54.447 -0.900 RESID 31 (N): CB 39.997 39.997 38.926 1.071 RESID 31 (N): H 6.919 6.919 7.755 -0.836 RESID 32 (L): N 122.666 122.666 121.391 1.275 RESID 32 (L): HA 4.336 4.336 4.407 -0.071 RESID 32 (L): C 177.071 177.071 175.683 1.388 RESID 32 (L): CA 54.839 54.839 54.328 0.511 RESID 32 (L): CB 41.807 41.807 42.692 -0.885 RESID 32 (L): H 7.620 7.620 7.116 0.504 RESID 33 (K): N 125.955 125.955 127.467 -1.512 RESID 33 (K): HA 4.054 4.054 4.388 -0.334 RESID 33 (K): C 176.698 176.698 177.406 -0.708 RESID 33 (K): CA 57.982 57.982 56.111 1.871 RESID 33 (K): CB 31.942 31.942 32.813 -0.871 RESID 33 (K): H 8.451 8.451 8.684 -0.233 RESID 34 (G): N 110.541 110.541 108.466 2.075 RESID 34 (G): C 173.381 173.381 173.656 -0.275 RESID 34 (G): CA 45.544 45.544 44.634 0.910 RESID 34 (G): H 8.616 8.616 8.623 -0.007 RESID 35 (I): N 119.258 119.258 120.422 -1.164 RESID 35 (I): HA 4.272 4.272 4.452 -0.180 RESID 35 (I): C 176.352 176.352 175.063 1.289 RESID 35 (I): CA 58.608 58.608 61.336 -2.728 RESID 35 (I): CB 35.029 35.029 38.369 -3.340 RESID 35 (I): H 7.580 7.580 7.677 -0.097 RESID 36 (I): N 130.708 130.708 129.498 1.210 RESID 36 (I): HA 4.081 4.081 4.211 -0.130 RESID 36 (I): C 176.298 176.298 175.800 0.498 RESID 36 (I): CA 61.791 61.791 62.428 -0.637 RESID 36 (I): CB 38.152 38.152 39.238 -1.086 RESID 36 (I): H 9.244 9.244 8.655 0.589 RESID 37 (S): N 111.336 111.336 112.732 -1.396 RESID 37 (S): HA 4.613 4.613 4.580 0.033 RESID 37 (S): C 171.809 171.809 171.829 -0.020 RESID 37 (S): CA 57.636 57.636 58.039 -0.403 RESID 37 (S): CB 64.729 64.729 64.981 -0.252 RESID 37 (S): H 8.002 8.002 7.521 0.481 RESID 38 (M): N 123.742 123.742 124.059 -0.317 RESID 38 (M): HA 5.006 5.006 4.630 0.376 RESID 38 (M): C 172.755 172.755 174.424 -1.669 RESID 38 (M): CA 54.719 54.719 54.815 -0.096 RESID 38 (M): CB 35.562 35.562 35.837 -0.275 RESID 38 (M): H 8.651 8.651 8.407 0.244 RESID 39 (K): N 126.343 126.343 127.140 -0.797 RESID 39 (K): HA 4.954 4.954 4.670 0.284 RESID 39 (K): C 175.872 175.872 173.777 2.095 RESID 39 (K): CA 53.907 53.907 55.142 -1.236 RESID 39 (K): CB 34.604 34.604 35.954 -1.350 RESID 39 (K): H 8.173 8.173 8.531 -0.358 RESID 40 (V): N 131.217 131.217 124.043 7.174 RESID 40 (V): HA 4.267 4.267 4.281 -0.014 RESID 40 (V): C 174.327 174.327 174.151 0.176 RESID 40 (V): CA 61.899 61.899 60.827 1.072 RESID 40 (V): CB 32.617 32.617 35.058 -2.441 RESID 40 (V): H 10.339 10.339 8.406 1.933 RESID 41 (S): N 121.440 121.440 123.116 -1.676 RESID 41 (S): HA 4.878 4.878 4.836 0.042 RESID 41 (S): C 175.179 175.179 174.274 0.905 RESID 41 (S): CA 55.359 55.359 56.257 -0.898 RESID 41 (S): CB 63.381 63.381 64.331 -0.950 RESID 41 (S): H 9.122 9.122 8.509 0.613 RESID 42 (L): N 131.575 131.575 130.325 1.250 RESID 42 (L): HA 4.805 4.805 4.134 0.671 RESID 42 (L): C 179.189 179.189 178.040 1.149 RESID 42 (L): CA 58.262 58.262 57.267 0.995 RESID 42 (L): CB 41.913 41.913 42.164 -0.251 RESID 42 (L): H 9.139 9.139 8.941 0.198 RESID 43 (E): N 117.524 117.524 117.540 -0.016 RESID 43 (E): HA 4.805 4.805 4.052 0.753 RESID 43 (E): C 178.456 178.456 178.651 -0.195 RESID 43 (E): CA 59.926 59.926 58.457 1.469 RESID 43 (E): CB 29.317 29.317 29.575 -0.258 RESID 43 (E): H 9.041 9.041 8.516 0.525 RESID 44 (Q): N 113.278 113.278 116.450 -3.172 RESID 44 (Q): HA 4.336 4.336 4.258 0.078 RESID 44 (Q): C 176.765 176.765 177.044 -0.279 RESID 44 (Q): CA 55.545 55.545 56.122 -0.577 RESID 44 (Q): CB 29.601 29.601 29.775 -0.174 RESID 44 (Q): H 7.651 7.651 7.776 -0.125 RESID 45 (G): N 110.453 110.453 107.696 2.757 RESID 45 (G): C 174.487 174.487 173.377 1.110 RESID 45 (G): CA 47.342 47.342 45.552 1.790 RESID 45 (G): H 7.884 7.884 8.037 -0.154 RESID 46 (S): N 111.130 111.130 114.715 -3.585 RESID 46 (S): HA 5.412 5.412 5.487 -0.075 RESID 46 (S): C 171.503 171.503 172.069 -0.566 RESID 46 (S): CA 56.544 56.544 57.061 -0.517 RESID 46 (S): CB 66.327 66.327 65.825 0.502 RESID 46 (S): H 7.807 7.807 7.500 0.307 RESID 47 (A): N 120.663 120.663 125.819 -5.156 RESID 47 (A): HA 5.295 5.295 4.917 0.378 RESID 47 (A): C 175.806 175.806 175.727 0.079 RESID 47 (A): CA 50.352 50.352 50.363 -0.011 RESID 47 (A): CB 24.951 24.951 22.354 2.597 RESID 47 (A): H 9.349 9.349 9.123 0.226 RESID 48 (T): N 117.344 117.344 120.263 -2.919 RESID 48 (T): HA 4.880 4.880 5.010 -0.130 RESID 48 (T): C 173.847 173.847 173.804 0.043 RESID 48 (T): CA 62.163 62.163 61.914 0.249 RESID 48 (T): CB 69.698 69.698 69.473 0.225 RESID 48 (T): H 8.634 8.634 8.441 0.193 RESID 49 (V): N 129.782 129.782 122.595 7.187 RESID 49 (V): HA 4.858 4.858 4.472 0.386 RESID 49 (V): C 173.208 173.208 173.632 -0.424 RESID 49 (V): CA 59.860 59.860 59.586 0.275 RESID 49 (V): CB 34.852 34.852 34.465 0.387 RESID 49 (V): H 9.400 9.400 9.054 0.346 RESID 50 (K): N 128.107 128.107 123.203 4.904 RESID 50 (K): HA 5.924 5.924 5.002 0.922 RESID 50 (K): C 176.671 176.671 174.958 1.713 RESID 50 (K): CA 55.052 55.052 55.008 0.044 RESID 50 (K): CB 34.355 34.355 34.040 0.315 RESID 50 (K): H 8.997 8.997 7.835 1.162 RESID 51 (Y): N 124.310 124.310 121.985 2.325 RESID 51 (Y): HA 5.551 5.551 4.803 0.748 RESID 51 (Y): C 171.343 171.343 174.597 -3.254 RESID 51 (Y): CA 55.492 55.492 57.090 -1.599 RESID 51 (Y): CB 41.452 41.452 42.820 -1.368 RESID 51 (Y): H 9.478 9.478 7.978 1.500 RESID 52 (V): N 122.068 122.068 122.681 -0.613 RESID 52 (V): HA 4.720 4.720 4.706 0.014 RESID 52 (V): C 176.045 176.045 175.246 0.799 RESID 52 (V): CA 59.580 59.580 59.946 -0.366 RESID 52 (V): CB 32.688 32.688 32.169 0.519 RESID 52 (V): H 8.702 8.702 9.237 -0.535 RESID 53 (P): HA 4.367 4.367 4.535 -0.168 RESID 53 (P): C 177.111 177.111 177.199 -0.088 RESID 53 (P): CA 64.341 64.341 65.010 -0.669 RESID 53 (P): CB 31.940 31.940 31.990 -0.050 RESID 54 (S): N 109.924 109.924 111.511 -1.587 RESID 54 (S): HA 4.345 4.345 4.367 -0.022 RESID 54 (S): C 174.580 174.580 175.174 -0.594 RESID 54 (S): CA 59.726 59.726 59.799 -0.073 RESID 54 (S): CB 62.635 62.635 63.122 -0.487 RESID 54 (S): H 7.898 7.898 8.139 -0.241 RESID 55 (V): N 121.919 121.919 119.973 1.946 RESID 55 (V): HA 4.123 4.123 4.130 -0.007 RESID 55 (V): C 174.607 174.607 175.814 -1.207 RESID 55 (V): CA 63.721 63.721 63.935 -0.214 RESID 55 (V): CB 34.568 34.568 33.338 1.230 RESID 55 (V): H 8.163 8.163 7.617 0.546 RESID 56 (V): N 121.380 121.380 118.549 2.831 RESID 56 (V): HA 4.571 4.571 4.525 0.046 RESID 56 (V): C 170.477 170.477 174.908 -4.431 RESID 56 (V): CA 59.833 59.833 60.973 -1.140 RESID 56 (V): CB 35.420 35.420 34.002 1.418 RESID 56 (V): H 8.254 8.254 8.453 -0.199 RESID 57 (C): N 121.201 121.201 124.749 -3.548 RESID 57 (C): HA 5.104 5.104 4.817 0.287 RESID 57 (C): C 176.591 176.591 175.885 0.706 RESID 57 (C): CA 55.625 55.625 56.470 -0.845 RESID 57 (C): CB 30.878 30.878 30.074 0.804 RESID 57 (C): H 7.885 7.885 8.501 -0.616 RESID 58 (L): N 125.028 125.028 122.553 2.475 RESID 58 (L): HA 3.628 3.628 3.856 -0.228 RESID 58 (L): C 179.335 179.335 178.998 0.337 RESID 58 (L): CA 57.405 57.405 58.318 -0.913 RESID 58 (L): CB 41.308 41.308 41.813 -0.505 RESID 58 (L): H 8.555 8.555 8.652 -0.097 RESID 59 (Q): N 120.812 120.812 117.601 3.211 RESID 59 (Q): HA 3.969 3.969 4.023 -0.054 RESID 59 (Q): C 178.629 178.629 178.748 -0.119 RESID 59 (Q): CA 59.753 59.753 59.051 0.702 RESID 59 (Q): CB 27.888 27.888 27.827 0.061 RESID 59 (Q): H 9.081 9.081 8.722 0.359 RESID 60 (Q): N 120.513 120.513 119.314 1.199 RESID 60 (Q): HA 4.161 4.161 4.003 0.158 RESID 60 (Q): C 179.002 179.002 178.500 0.502 RESID 60 (Q): CA 58.887 58.887 59.093 -0.206 RESID 60 (Q): CB 28.749 28.749 28.542 0.207 RESID 60 (Q): H 7.793 7.793 7.571 0.222 RESID 61 (V): N 119.886 119.886 120.371 -0.485 RESID 61 (V): HA 3.294 3.294 3.967 -0.673 RESID 61 (V): C 177.564 177.564 178.172 -0.608 RESID 61 (V): CA 67.104 67.104 66.276 0.828 RESID 61 (V): CB 31.233 31.233 31.492 -0.259 RESID 61 (V): H 7.359 7.359 7.446 -0.087 RESID 62 (C): N 116.059 116.059 117.476 -1.417 RESID 62 (C): HA 3.804 3.804 4.057 -0.253 RESID 62 (C): C 177.630 177.630 176.682 0.948 RESID 62 (C): CA 64.667 64.667 64.526 0.141 RESID 62 (C): CB 26.513 26.513 26.933 -0.419 RESID 62 (C): H 8.034 8.034 8.538 -0.504 RESID 63 (H): N 121.440 121.440 119.889 1.551 RESID 63 (H): HA 4.423 4.423 4.182 0.241 RESID 63 (H): C 178.097 178.097 177.460 0.637 RESID 63 (H): CA 59.340 59.340 60.288 -0.948 RESID 63 (H): CB 30.381 30.381 29.754 0.627 RESID 63 (H): H 8.430 8.430 8.408 0.022 RESID 64 (Q): N 118.839 118.839 118.400 0.439 RESID 64 (Q): HA 4.027 4.027 3.974 0.053 RESID 64 (Q): C 178.536 178.536 178.512 0.024 RESID 64 (Q): CA 59.340 59.340 59.365 -0.025 RESID 64 (Q): CB 28.110 28.110 28.672 -0.562 RESID 64 (Q): H 8.102 8.102 7.893 0.209 RESID 65 (I): N 119.228 119.228 120.549 -1.321 RESID 65 (I): HA 3.685 3.685 4.038 -0.353 RESID 65 (I): C 178.656 178.656 177.512 1.144 RESID 65 (I): CA 66.052 66.052 63.378 2.674 RESID 65 (I): CB 38.365 38.365 38.233 0.132 RESID 65 (I): H 7.858 7.858 7.552 0.306 RESID 66 (G): N 109.453 109.453 107.727 1.726 RESID 66 (G): C 178.643 178.643 176.083 2.560 RESID 66 (G): CA 47.102 47.102 47.164 -0.062 RESID 66 (G): H 8.379 8.379 8.435 -0.056 RESID 67 (D): N 123.114 123.114 121.359 1.755 RESID 67 (D): HA 4.464 4.464 4.205 0.259 RESID 67 (D): C 177.497 177.497 177.515 -0.018 RESID 67 (D): CA 56.557 56.557 56.309 0.248 RESID 67 (D): CB 41.097 41.097 40.714 0.383 RESID 67 (D): H 8.091 8.091 8.168 -0.077 RESID 68 (M): N 115.939 115.939 117.701 -1.762 RESID 68 (M): HA 4.297 4.297 4.299 -0.002 RESID 68 (M): C 175.739 175.739 177.041 -1.302 RESID 68 (M): CA 56.490 56.490 55.964 0.526 RESID 68 (M): CB 34.355 34.355 33.649 0.706 RESID 68 (M): H 7.576 7.576 7.497 0.079 RESID 69 (G): N 104.775 104.775 105.493 -0.718 RESID 69 (G): C 173.328 173.328 173.690 -0.362 RESID 69 (G): CA 44.785 44.785 44.321 0.464 RESID 69 (G): H 7.880 7.880 7.688 0.192 RESID 70 (F): N 118.809 118.809 120.071 -1.262 RESID 70 (F): HA 4.912 4.912 4.701 0.211 RESID 70 (F): C 173.768 173.768 174.558 -0.790 RESID 70 (F): CA 56.158 56.158 57.066 -0.908 RESID 70 (F): CB 40.636 40.636 40.981 -0.345 RESID 70 (F): H 6.905 6.905 7.367 -0.462 RESID 71 (E): N 119.497 119.497 121.431 -1.934 RESID 71 (E): HA 4.581 4.581 4.590 -0.009 RESID 71 (E): C 174.993 174.993 175.438 -0.445 RESID 71 (E): CA 56.212 56.212 55.983 0.229 RESID 71 (E): CB 31.375 31.375 31.171 0.204 RESID 71 (E): H 8.081 8.081 8.359 -0.278 RESID 72 (A): N 129.662 129.662 125.001 4.661 RESID 72 (A): HA 5.835 5.835 5.364 0.471 RESID 72 (A): C 176.179 176.179 175.999 0.180 RESID 72 (A): CA 49.992 49.992 50.878 -0.886 RESID 72 (A): CB 22.964 22.964 22.379 0.585 RESID 72 (A): H 8.925 8.925 8.252 0.673 RESID 73 (S): N 114.042 114.042 115.951 -1.909 RESID 73 (S): HA 4.716 4.716 4.834 -0.118 RESID 73 (S): C 172.675 172.675 173.510 -0.835 RESID 73 (S): CA 57.156 57.156 56.983 0.173 RESID 73 (S): CB 65.581 65.581 65.463 0.118 RESID 73 (S): H 8.794 8.794 8.338 0.456 RESID 74 (I): N 122.487 122.487 125.214 -2.727 RESID 74 (I): HA 3.976 3.976 4.119 -0.143 RESID 74 (I): C 176.045 176.045 175.134 0.911 RESID 74 (I): CA 62.576 62.576 61.818 0.758 RESID 74 (I): CB 38.471 38.471 38.064 0.407 RESID 74 (I): H 8.813 8.813 8.671 0.142 RESID 75 (A): N 131.516 131.516 130.584 0.932 RESID 75 (A): HA 4.464 4.464 4.764 -0.300 RESID 75 (A): C 176.045 176.045 175.933 0.112 RESID 75 (A): CA 52.229 52.229 50.658 1.571 RESID 75 (A): CB 19.842 19.842 21.820 -1.978 RESID 75 (A): H 8.400 8.400 8.324 0.076 N HA C CA CB H RESID 3 (H): -0.552 -0.289 1.802 0.642 3.337 -0.481 RESID 4 (M): -0.032 ----- 0.725 6.108 5.397 -0.276 RESID 5 (Q): ----- -0.379 0.715 1.127 -1.060 ----- RESID 6 (V): -3.337 -0.324 0.910 0.808 -0.243 -0.617 RESID 7 (A): -0.563 -0.344 -0.505 -0.506 -0.259 0.640 RESID 8 (T): -0.411 0.141 0.588 1.154 1.167 -0.179 RESID 9 (S): 1.077 0.129 -1.020 0.749 1.244 0.975 RESID 10 (T): -0.262 -0.138 -0.964 1.684 0.235 0.045 RESID 11 (V): 1.303 -0.558 -0.263 0.047 1.383 -0.066 RESID 12 (R): 2.047 -0.237 0.443 0.507 -0.823 0.513 RESID 13 (I): 1.605 0.379 -0.429 0.216 1.754 -0.561 RESID 14 (L): -2.170 -0.036 2.897 0.321 -1.032 0.032 RESID 15 (G): -2.103 ----- 1.211 0.043 ----- 0.664 RESID 16 (M): 1.374 0.346 0.939 -0.976 1.805 -0.017 RESID 17 (T): ----- ----- 0.656 2.068 -5.252 ----- RESID 18 (C): -4.698 0.423 0.949 -5.197 14.638 -0.223 RESID 19 (Q): 1.335 0.380 -1.600 -3.071 2.887 -0.114 RESID 20 (S): 0.519 0.129 0.577 ----- ----- -0.460 RESID 21 (C): 5.661 -0.199 0.429 2.591 2.986 0.792 RESID 22 (V): -5.033 0.842 -0.597 -0.760 0.542 -1.368 RESID 23 (K): -2.293 0.188 -0.072 -1.224 0.267 -0.390 RESID 24 (S): -1.369 -0.158 0.547 -0.177 -0.267 0.213 RESID 25 (I): -0.167 -0.228 0.711 1.766 0.804 -0.120 RESID 26 (E): -2.963 -0.263 1.291 1.030 0.097 -0.108 RESID 27 (D): -0.081 -0.097 -0.630 0.237 -0.094 0.564 RESID 28 (R): -2.291 -0.095 0.450 -0.258 0.058 0.223 RESID 29 (I): -2.934 0.040 0.357 -2.705 -2.853 -0.064 RESID 30 (S): -1.659 -0.233 -1.664 0.930 -0.482 0.236 RESID 31 (N): -3.790 0.164 0.368 -0.900 1.071 -0.836 RESID 32 (L): 1.275 -0.071 1.388 0.511 -0.885 0.504 RESID 33 (K): -1.512 -0.334 -0.708 1.871 -0.871 -0.233 RESID 34 (G): 2.075 ----- -0.275 0.910 ----- -0.007 RESID 35 (I): -1.164 -0.180 1.289 -2.728 -3.340 -0.097 RESID 36 (I): 1.210 -0.130 0.498 -0.637 -1.086 0.589 RESID 37 (S): -1.396 0.033 -0.020 -0.403 -0.252 0.481 RESID 38 (M): -0.317 0.376 -1.669 -0.096 -0.275 0.244 RESID 39 (K): -0.797 0.284 2.095 -1.236 -1.350 -0.358 RESID 40 (V): 7.174 -0.014 0.176 1.072 -2.441 1.933 RESID 41 (S): -1.676 0.042 0.905 -0.898 -0.950 0.613 RESID 42 (L): 1.250 0.671 1.149 0.995 -0.251 0.198 RESID 43 (E): -0.016 0.753 -0.195 1.469 -0.258 0.525 RESID 44 (Q): -3.172 0.078 -0.279 -0.577 -0.174 -0.125 RESID 45 (G): 2.757 ----- 1.110 1.790 ----- -0.154 RESID 46 (S): -3.585 -0.075 -0.566 -0.517 0.502 0.307 RESID 47 (A): -5.156 0.378 0.079 -0.011 2.597 0.226 RESID 48 (T): -2.919 -0.130 0.043 0.249 0.225 0.193 RESID 49 (V): 7.187 0.386 -0.424 0.275 0.387 0.346 RESID 50 (K): 4.904 0.922 1.713 0.044 0.315 1.162 RESID 51 (Y): 2.325 0.748 -3.254 -1.599 -1.368 1.500 RESID 52 (V): -0.613 0.014 0.799 -0.366 0.519 -0.535 RESID 53 (P): ----- -0.168 -0.088 -0.669 -0.050 ----- RESID 54 (S): -1.587 -0.022 -0.594 -0.073 -0.487 -0.241 RESID 55 (V): 1.946 -0.007 -1.207 -0.214 1.230 0.546 RESID 56 (V): 2.831 0.046 -4.431 -1.140 1.418 -0.199 RESID 57 (C): -3.548 0.287 0.706 -0.845 0.804 -0.616 RESID 58 (L): 2.475 -0.228 0.337 -0.913 -0.505 -0.097 RESID 59 (Q): 3.211 -0.054 -0.119 0.702 0.061 0.359 RESID 60 (Q): 1.199 0.158 0.502 -0.206 0.207 0.222 RESID 61 (V): -0.485 -0.673 -0.608 0.828 -0.259 -0.087 RESID 62 (C): -1.417 -0.253 0.948 0.141 -0.419 -0.504 RESID 63 (H): 1.551 0.241 0.637 -0.948 0.627 0.022 RESID 64 (Q): 0.439 0.053 0.024 -0.025 -0.562 0.209 RESID 65 (I): -1.321 -0.353 1.144 2.674 0.132 0.306 RESID 66 (G): 1.726 ----- 2.560 -0.062 ----- -0.056 RESID 67 (D): 1.755 0.259 -0.018 0.248 0.383 -0.077 RESID 68 (M): -1.762 -0.002 -1.302 0.526 0.706 0.079 RESID 69 (G): -0.718 ----- -0.362 0.464 ----- 0.192 RESID 70 (F): -1.262 0.211 -0.790 -0.908 -0.345 -0.462 RESID 71 (E): -1.934 -0.009 -0.445 0.229 0.204 -0.278 RESID 72 (A): 4.661 0.471 0.180 -0.886 0.585 0.673 RESID 73 (S): -1.909 -0.118 -0.835 0.173 0.118 0.456 RESID 74 (I): -2.727 -0.143 0.911 0.758 0.407 0.142 RESID 75 (A): 0.932 -0.300 0.112 1.571 -1.978 0.076 DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 71 Average Difference: 0.126 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 77 Average Difference: -0.057 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 74 Average Difference: -0.135 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 73 Average Difference: -0.117 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 2.342 ppm Count: 67 Average Difference: -0.308 +/- 2.339 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 71 Average Difference: -0.102 +/- 0.517 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 108.640 1.019 RESID 2 (G): C 174.061 174.061 173.955 0.106 RESID 2 (G): CA 45.651 45.651 44.898 0.753 RESID 2 (G): H 8.539 8.539 8.577 -0.038 RESID 3 (H): N 120.603 120.603 120.928 -0.325 RESID 3 (H): HA 4.409 4.409 4.826 -0.417 RESID 3 (H): C 176.072 176.072 175.179 0.893 RESID 3 (H): CA 56.011 56.011 55.768 0.243 RESID 3 (H): CB 33.362 33.362 30.233 3.130 RESID 3 (H): H 8.030 8.030 8.158 -0.128 RESID 4 (M): N 124.310 124.310 120.198 4.112 RESID 4 (M): C 176.179 176.179 175.230 0.949 RESID 4 (M): CA 61.071 61.071 55.654 5.417 RESID 4 (M): CB 38.720 38.720 32.354 6.366 RESID 4 (M): H 8.410 8.410 8.485 -0.075 RESID 5 (Q): HA 4.296 4.296 4.012 0.284 RESID 5 (Q): C 174.687 174.687 174.275 0.412 RESID 5 (Q): CA 56.218 56.218 56.830 -0.612 RESID 5 (Q): CB 29.561 29.561 28.021 1.540 RESID 6 (V): N 120.095 120.095 116.360 3.735 RESID 6 (V): HA 4.347 4.347 4.220 0.127 RESID 6 (V): C 174.807 174.807 174.187 0.620 RESID 6 (V): CA 61.418 61.418 60.829 0.589 RESID 6 (V): CB 34.320 34.320 33.041 1.279 RESID 6 (V): H 7.942 7.942 7.477 0.465 RESID 7 (A): N 130.230 130.230 131.879 -1.649 RESID 7 (A): HA 4.635 4.635 4.807 -0.172 RESID 7 (A): C 174.913 174.913 175.837 -0.924 RESID 7 (A): CA 50.684 50.684 50.410 0.274 RESID 7 (A): CB 21.637 21.637 21.399 0.238 RESID 7 (A): H 8.952 8.952 8.373 0.579 RESID 8 (T): N 114.219 114.219 113.757 0.462 RESID 8 (T): HA 5.594 5.594 5.549 0.045 RESID 8 (T): C 174.846 174.846 174.124 0.722 RESID 8 (T): CA 61.524 61.524 59.518 2.006 RESID 8 (T): CB 71.228 71.228 70.389 0.839 RESID 8 (T): H 8.211 8.211 8.272 -0.061 RESID 9 (S): N 121.231 121.231 120.398 0.833 RESID 9 (S): HA 5.049 5.049 4.712 0.337 RESID 9 (S): C 172.023 172.023 172.445 -0.422 RESID 9 (S): CA 57.822 57.822 58.035 -0.213 RESID 9 (S): CB 67.178 67.178 65.211 1.967 RESID 9 (S): H 9.329 9.329 8.338 0.991 RESID 10 (T): N 119.646 119.646 117.008 2.638 RESID 10 (T): HA 5.423 5.423 5.549 -0.126 RESID 10 (T): C 173.754 173.754 172.873 0.881 RESID 10 (T): CA 61.591 61.591 59.943 1.648 RESID 10 (T): CB 70.230 70.230 71.466 -1.236 RESID 10 (T): H 8.790 8.790 8.806 -0.016 RESID 11 (V): N 122.726 122.726 124.022 -1.296 RESID 11 (V): HA 4.688 4.688 5.173 -0.485 RESID 11 (V): C 174.940 174.940 173.854 1.086 RESID 11 (V): CA 59.487 59.487 59.502 -0.015 RESID 11 (V): CB 35.207 35.207 35.786 -0.579 RESID 11 (V): H 8.973 8.973 9.037 -0.064 RESID 12 (R): N 127.240 127.240 128.586 -1.346 RESID 12 (R): HA 4.551 4.551 5.175 -0.624 RESID 12 (R): C 175.632 175.632 175.000 0.632 RESID 12 (R): CA 55.731 55.731 54.291 1.440 RESID 12 (R): CB 31.020 31.020 32.179 -1.159 RESID 12 (R): H 9.274 9.274 9.050 0.224 RESID 13 (I): N 123.234 123.234 122.887 0.347 RESID 13 (I): HA 4.741 4.741 4.587 0.154 RESID 13 (I): C 174.540 174.540 174.979 -0.439 RESID 13 (I): CA 60.978 60.978 60.685 0.292 RESID 13 (I): CB 41.487 41.487 40.042 1.444 RESID 13 (I): H 8.210 8.210 8.857 -0.647 RESID 14 (L): N 128.287 128.287 129.855 -1.568 RESID 14 (L): HA 4.765 4.765 4.789 -0.024 RESID 14 (L): C 177.391 177.391 174.839 2.552 RESID 14 (L): CA 54.107 54.107 53.721 0.386 RESID 14 (L): CB 43.616 43.616 44.377 -0.761 RESID 14 (L): H 9.146 9.146 9.057 0.089 RESID 15 (G): N 107.835 107.835 110.716 -2.881 RESID 15 (G): C 175.726 175.726 174.750 0.976 RESID 15 (G): CA 45.344 45.344 45.340 0.004 RESID 15 (G): H 8.515 8.515 7.975 0.540 RESID 16 (M): N 120.244 120.244 119.947 0.297 RESID 16 (M): HA 4.699 4.699 4.317 0.382 RESID 16 (M): C 177.404 177.404 176.832 0.572 RESID 16 (M): CA 57.116 57.116 58.321 -1.205 RESID 16 (M): CB 34.852 34.852 33.058 1.794 RESID 16 (M): H 8.925 8.925 8.895 0.030 RESID 17 (T): C 174.700 174.700 174.233 0.467 RESID 17 (T): CA 62.736 62.736 61.629 1.107 RESID 17 (T): CB 64.427 64.427 68.077 -3.650 RESID 18 (C): N 120.513 120.513 123.209 -2.696 RESID 18 (C): HA 4.423 4.423 4.117 0.306 RESID 18 (C): C 177.431 177.431 176.563 0.868 RESID 18 (C): CA 55.507 55.507 60.809 -5.302 RESID 18 (C): CB 42.264 42.264 27.708 14.556 RESID 18 (C): H 8.691 8.691 8.437 0.254 RESID 19 (Q): N 121.231 121.231 120.354 0.877 RESID 19 (Q): HA 4.338 4.338 3.976 0.362 RESID 19 (Q): C 175.832 175.832 177.227 -1.395 RESID 19 (Q): CA 56.583 56.583 59.070 -2.487 RESID 19 (Q): CB 30.678 30.678 27.417 3.261 RESID 19 (Q): H 8.342 8.342 8.551 -0.209 RESID 20 (S): N 116.089 116.089 116.764 -0.675 RESID 20 (S): HA 4.381 4.381 4.222 0.159 RESID 20 (S): C 177.004 177.004 176.402 0.602 RESID 20 (S): H 7.953 7.953 8.471 -0.518 RESID 21 (C): N 125.147 125.147 119.487 5.660 RESID 21 (C): HA 4.082 4.082 3.769 0.313 RESID 21 (C): C 177.004 177.004 176.285 0.719 RESID 21 (C): CA 63.162 63.162 60.902 2.260 RESID 21 (C): CB 28.854 28.854 25.160 3.695 RESID 21 (C): H 7.854 7.854 7.265 0.589 RESID 22 (V): N 118.062 118.062 122.668 -4.606 RESID 22 (V): HA 4.352 4.352 3.416 0.936 RESID 22 (V): C 177.178 177.178 177.868 -0.690 RESID 22 (V): CA 66.545 66.545 66.970 -0.425 RESID 22 (V): CB 31.730 31.730 31.260 0.470 RESID 22 (V): H 6.834 6.834 7.953 -1.119 RESID 23 (K): N 117.823 117.823 120.218 -2.395 RESID 23 (K): HA 4.082 4.082 4.159 -0.077 RESID 23 (K): C 178.456 178.456 179.010 -0.554 RESID 23 (K): CA 58.794 58.794 59.690 -0.896 RESID 23 (K): CB 32.439 32.439 32.278 0.161 RESID 23 (K): H 7.936 7.936 8.085 -0.149 RESID 24 (S): N 113.895 113.895 115.878 -1.983 RESID 24 (S): HA 4.068 4.068 4.159 -0.091 RESID 24 (S): C 177.364 177.364 176.559 0.805 RESID 24 (S): CA 62.017 62.017 62.395 -0.379 RESID 24 (S): CB 62.600 62.600 63.018 -0.418 RESID 24 (S): H 8.062 8.062 8.076 -0.014 RESID 25 (I): N 122.845 122.845 123.334 -0.489 RESID 25 (I): HA 3.542 3.542 3.649 -0.107 RESID 25 (I): C 177.537 177.537 176.912 0.625 RESID 25 (I): CA 66.012 66.012 64.600 1.412 RESID 25 (I): CB 38.791 38.791 37.830 0.961 RESID 25 (I): H 7.888 7.888 8.207 -0.319 RESID 26 (E): N 118.630 118.630 120.896 -2.266 RESID 26 (E): HA 3.628 3.628 3.946 -0.318 RESID 26 (E): C 180.041 180.041 178.886 1.155 RESID 26 (E): CA 61.178 61.178 59.658 1.520 RESID 26 (E): CB 29.601 29.601 29.322 0.279 RESID 26 (E): H 8.519 8.519 8.166 0.353 RESID 27 (D): N 119.676 119.676 119.801 -0.125 RESID 27 (D): HA 4.338 4.338 4.403 -0.065 RESID 27 (D): C 178.070 178.070 178.715 -0.645 RESID 27 (D): CA 57.529 57.529 57.168 0.361 RESID 27 (D): CB 40.423 40.423 40.911 -0.488 RESID 27 (D): H 8.973 8.973 7.942 1.031 RESID 28 (R): N 118.092 118.092 119.116 -1.024 RESID 28 (R): HA 4.181 4.181 4.084 0.097 RESID 28 (R): C 179.296 179.296 179.066 0.230 RESID 28 (R): CA 58.595 58.595 58.437 0.158 RESID 28 (R): CB 30.310 30.310 29.937 0.373 RESID 28 (R): H 7.630 7.630 8.131 -0.501 RESID 29 (I): N 116.597 116.597 119.264 -2.667 RESID 29 (I): HA 3.947 3.947 3.773 0.174 RESID 29 (I): C 177.777 177.777 176.109 1.668 RESID 29 (I): CA 60.685 60.685 63.992 -3.307 RESID 29 (I): CB 35.278 35.278 37.939 -2.661 RESID 29 (I): H 8.427 8.427 8.418 0.009 RESID 30 (S): N 113.160 113.160 113.738 -0.578 RESID 30 (S): HA 4.049 4.049 4.207 -0.158 RESID 30 (S): C 173.941 173.941 175.778 -1.837 RESID 30 (S): CA 62.110 62.110 60.810 1.300 RESID 30 (S): CB 62.884 62.884 63.445 -0.561 RESID 30 (S): H 8.236 8.236 7.934 0.301 RESID 31 (N): N 115.520 115.520 118.665 -3.145 RESID 31 (N): HA 4.774 4.774 4.565 0.209 RESID 31 (N): C 175.046 175.046 175.738 -0.692 RESID 31 (N): CA 53.547 53.547 54.366 -0.819 RESID 31 (N): CB 39.997 39.997 38.980 1.017 RESID 31 (N): H 6.919 6.919 7.768 -0.849 RESID 32 (L): N 122.666 122.666 120.460 2.206 RESID 32 (L): HA 4.336 4.336 4.301 0.035 RESID 32 (L): C 177.071 177.071 176.318 0.753 RESID 32 (L): CA 54.839 54.839 54.937 -0.098 RESID 32 (L): CB 41.807 41.807 41.870 -0.063 RESID 32 (L): H 7.620 7.620 7.236 0.384 RESID 33 (K): N 125.955 125.955 124.076 1.879 RESID 33 (K): HA 4.054 4.054 4.308 -0.254 RESID 33 (K): C 176.698 176.698 177.400 -0.702 RESID 33 (K): CA 57.982 57.982 56.796 1.186 RESID 33 (K): CB 31.942 31.942 32.918 -0.976 RESID 33 (K): H 8.451 8.451 8.486 -0.035 RESID 34 (G): N 110.541 110.541 108.328 2.213 RESID 34 (G): C 173.381 173.381 173.613 -0.232 RESID 34 (G): CA 45.544 45.544 44.811 0.733 RESID 34 (G): H 8.616 8.616 8.710 -0.094 RESID 35 (I): N 119.258 119.258 116.379 2.879 RESID 35 (I): HA 4.272 4.272 4.521 -0.249 RESID 35 (I): C 176.352 176.352 174.355 1.997 RESID 35 (I): CA 58.608 58.608 60.895 -2.287 RESID 35 (I): CB 35.029 35.029 39.005 -3.977 RESID 35 (I): H 7.580 7.580 7.429 0.151 RESID 36 (I): N 130.708 130.708 126.629 4.079 RESID 36 (I): HA 4.081 4.081 4.375 -0.294 RESID 36 (I): C 176.298 176.298 176.819 -0.521 RESID 36 (I): CA 61.791 61.791 61.819 -0.028 RESID 36 (I): CB 38.152 38.152 38.518 -0.366 RESID 36 (I): H 9.244 9.244 8.824 0.420 RESID 37 (S): N 111.336 111.336 113.149 -1.813 RESID 37 (S): HA 4.613 4.613 4.822 -0.209 RESID 37 (S): C 171.809 171.809 172.202 -0.393 RESID 37 (S): CA 57.636 57.636 57.995 -0.359 RESID 37 (S): CB 64.729 64.729 66.846 -2.117 RESID 37 (S): H 8.002 8.002 8.122 -0.120 RESID 38 (M): N 123.742 123.742 121.861 1.881 RESID 38 (M): HA 5.006 5.006 5.092 -0.086 RESID 38 (M): C 172.755 172.755 174.331 -1.576 RESID 38 (M): CA 54.719 54.719 55.154 -0.435 RESID 38 (M): CB 35.562 35.562 36.586 -1.024 RESID 38 (M): H 8.651 8.651 8.431 0.220 RESID 39 (K): N 126.343 126.343 127.060 -0.717 RESID 39 (K): HA 4.954 4.954 4.724 0.230 RESID 39 (K): C 175.872 175.872 174.076 1.796 RESID 39 (K): CA 53.907 53.907 54.886 -0.979 RESID 39 (K): CB 34.604 34.604 35.659 -1.055 RESID 39 (K): H 8.173 8.173 9.168 -0.995 RESID 40 (V): N 131.217 131.217 126.823 4.394 RESID 40 (V): HA 4.267 4.267 4.218 0.049 RESID 40 (V): C 174.327 174.327 175.277 -0.950 RESID 40 (V): CA 61.899 61.899 61.476 0.423 RESID 40 (V): CB 32.617 32.617 33.433 -0.816 RESID 40 (V): H 10.339 10.339 8.591 1.748 RESID 41 (S): N 121.440 121.440 123.958 -2.518 RESID 41 (S): HA 4.878 4.878 4.710 0.168 RESID 41 (S): C 175.179 175.179 174.612 0.567 RESID 41 (S): CA 55.359 55.359 57.603 -2.244 RESID 41 (S): CB 63.381 63.381 62.901 0.480 RESID 41 (S): H 9.122 9.122 8.703 0.419 RESID 42 (L): N 131.575 131.575 125.350 6.225 RESID 42 (L): HA 4.805 4.805 3.940 0.865 RESID 42 (L): C 179.189 179.189 178.214 0.975 RESID 42 (L): CA 58.262 58.262 58.197 0.065 RESID 42 (L): CB 41.913 41.913 41.942 -0.029 RESID 42 (L): H 9.139 9.139 8.480 0.659 RESID 43 (E): N 117.524 117.524 117.843 -0.319 RESID 43 (E): HA 4.805 4.805 4.045 0.760 RESID 43 (E): C 178.456 178.456 177.897 0.559 RESID 43 (E): CA 59.926 59.926 58.581 1.345 RESID 43 (E): CB 29.317 29.317 28.876 0.441 RESID 43 (E): H 9.041 9.041 8.262 0.779 RESID 44 (Q): N 113.278 113.278 118.803 -5.525 RESID 44 (Q): HA 4.336 4.336 4.218 0.118 RESID 44 (Q): C 176.765 176.765 177.156 -0.391 RESID 44 (Q): CA 55.545 55.545 56.307 -0.763 RESID 44 (Q): CB 29.601 29.601 29.307 0.294 RESID 44 (Q): H 7.651 7.651 8.091 -0.440 RESID 45 (G): N 110.453 110.453 108.269 2.184 RESID 45 (G): C 174.487 174.487 173.576 0.911 RESID 45 (G): CA 47.342 47.342 45.723 1.619 RESID 45 (G): H 7.884 7.884 8.240 -0.356 RESID 46 (S): N 111.130 111.130 115.788 -4.658 RESID 46 (S): HA 5.412 5.412 5.628 -0.216 RESID 46 (S): C 171.503 171.503 172.383 -0.880 RESID 46 (S): CA 56.544 56.544 56.872 -0.328 RESID 46 (S): CB 66.327 66.327 66.994 -0.667 RESID 46 (S): H 7.807 7.807 7.486 0.321 RESID 47 (A): N 120.663 120.663 123.896 -3.233 RESID 47 (A): HA 5.295 5.295 5.112 0.183 RESID 47 (A): C 175.806 175.806 175.862 -0.056 RESID 47 (A): CA 50.352 50.352 50.375 -0.023 RESID 47 (A): CB 24.951 24.951 22.300 2.651 RESID 47 (A): H 9.349 9.349 9.082 0.267 RESID 48 (T): N 117.344 117.344 120.692 -3.348 RESID 48 (T): HA 4.880 4.880 5.223 -0.343 RESID 48 (T): C 173.847 173.847 173.987 -0.140 RESID 48 (T): CA 62.163 62.163 61.857 0.306 RESID 48 (T): CB 69.698 69.698 69.817 -0.119 RESID 48 (T): H 8.634 8.634 8.984 -0.350 RESID 49 (V): N 129.782 129.782 122.341 7.441 RESID 49 (V): HA 4.858 4.858 4.877 -0.019 RESID 49 (V): C 173.208 173.208 173.838 -0.630 RESID 49 (V): CA 59.860 59.860 59.492 0.368 RESID 49 (V): CB 34.852 34.852 34.067 0.785 RESID 49 (V): H 9.400 9.400 9.057 0.343 RESID 50 (K): N 128.107 128.107 124.706 3.401 RESID 50 (K): HA 5.924 5.924 5.641 0.283 RESID 50 (K): C 176.671 176.671 175.719 0.952 RESID 50 (K): CA 55.052 55.052 54.751 0.301 RESID 50 (K): CB 34.355 34.355 34.559 -0.204 RESID 50 (K): H 8.997 8.997 8.987 0.010 RESID 51 (Y): N 124.310 124.310 119.253 5.057 RESID 51 (Y): HA 5.551 5.551 4.794 0.757 RESID 51 (Y): C 171.343 171.343 173.150 -1.807 RESID 51 (Y): CA 55.492 55.492 56.428 -0.936 RESID 51 (Y): CB 41.452 41.452 40.102 1.350 RESID 51 (Y): H 9.478 9.478 8.172 1.306 RESID 52 (V): N 122.068 122.068 120.540 1.528 RESID 52 (V): HA 4.720 4.720 4.375 0.345 RESID 52 (V): C 176.045 176.045 175.691 0.354 RESID 52 (V): CA 59.580 59.580 60.258 -0.678 RESID 52 (V): CB 32.688 32.688 31.109 1.579 RESID 52 (V): H 8.702 8.702 8.489 0.213 RESID 53 (P): HA 4.367 4.367 5.105 -0.738 RESID 53 (P): C 177.111 177.111 177.839 -0.728 RESID 53 (P): CA 64.341 64.341 64.732 -0.391 RESID 53 (P): CB 31.940 31.940 32.102 -0.162 RESID 54 (S): N 109.924 109.924 113.282 -3.358 RESID 54 (S): HA 4.345 4.345 4.358 -0.013 RESID 54 (S): C 174.580 174.580 175.575 -0.995 RESID 54 (S): CA 59.726 59.726 60.714 -0.988 RESID 54 (S): CB 62.635 62.635 62.899 -0.264 RESID 54 (S): H 7.898 7.898 8.396 -0.498 RESID 55 (V): N 121.919 121.919 120.716 1.203 RESID 55 (V): HA 4.123 4.123 3.970 0.153 RESID 55 (V): C 174.607 174.607 176.291 -1.684 RESID 55 (V): CA 63.721 63.721 64.446 -0.725 RESID 55 (V): CB 34.568 34.568 32.576 1.992 RESID 55 (V): H 8.163 8.163 7.499 0.664 RESID 56 (V): N 121.380 121.380 112.584 8.796 RESID 56 (V): HA 4.571 4.571 4.600 -0.029 RESID 56 (V): C 170.477 170.477 173.961 -3.484 RESID 56 (V): CA 59.833 59.833 60.369 -0.536 RESID 56 (V): CB 35.420 35.420 34.557 0.863 RESID 56 (V): H 8.254 8.254 7.953 0.301 RESID 57 (C): N 121.201 121.201 119.835 1.366 RESID 57 (C): HA 5.104 5.104 4.907 0.198 RESID 57 (C): C 176.591 176.591 176.301 0.290 RESID 57 (C): CA 55.625 55.625 57.332 -1.707 RESID 57 (C): CB 30.878 30.878 29.890 0.988 RESID 57 (C): H 7.885 7.885 8.451 -0.566 RESID 58 (L): N 125.028 125.028 122.702 2.326 RESID 58 (L): HA 3.628 3.628 4.319 -0.691 RESID 58 (L): C 179.335 179.335 179.181 0.154 RESID 58 (L): CA 57.405 57.405 57.960 -0.555 RESID 58 (L): CB 41.308 41.308 41.717 -0.409 RESID 58 (L): H 8.555 8.555 8.748 -0.193 RESID 59 (Q): N 120.812 120.812 117.228 3.584 RESID 59 (Q): HA 3.969 3.969 3.918 0.051 RESID 59 (Q): C 178.629 178.629 178.128 0.501 RESID 59 (Q): CA 59.753 59.753 58.777 0.976 RESID 59 (Q): CB 27.888 27.888 27.959 -0.071 RESID 59 (Q): H 9.081 9.081 8.611 0.470 RESID 60 (Q): N 120.513 120.513 119.791 0.722 RESID 60 (Q): HA 4.161 4.161 4.260 -0.099 RESID 60 (Q): C 179.002 179.002 178.274 0.728 RESID 60 (Q): CA 58.887 58.887 58.788 0.098 RESID 60 (Q): CB 28.749 28.749 28.321 0.428 RESID 60 (Q): H 7.793 7.793 7.674 0.119 RESID 61 (V): N 119.886 119.886 116.337 3.549 RESID 61 (V): HA 3.294 3.294 4.500 -1.206 RESID 61 (V): C 177.564 177.564 177.789 -0.225 RESID 61 (V): CA 67.104 67.104 63.907 3.197 RESID 61 (V): CB 31.233 31.233 31.017 0.216 RESID 61 (V): H 7.359 7.359 7.459 -0.100 RESID 62 (C): N 116.059 116.059 119.740 -3.681 RESID 62 (C): HA 3.804 3.804 4.034 -0.230 RESID 62 (C): C 177.630 177.630 176.651 0.979 RESID 62 (C): CA 64.667 64.667 64.339 0.328 RESID 62 (C): CB 26.513 26.513 26.680 -0.167 RESID 62 (C): H 8.034 8.034 7.494 0.540 RESID 63 (H): N 121.440 121.440 118.761 2.679 RESID 63 (H): HA 4.423 4.423 4.229 0.194 RESID 63 (H): C 178.097 178.097 177.861 0.236 RESID 63 (H): CA 59.340 59.340 60.321 -0.981 RESID 63 (H): CB 30.381 30.381 29.296 1.085 RESID 63 (H): H 8.430 8.430 7.664 0.766 RESID 64 (Q): N 118.839 118.839 118.624 0.215 RESID 64 (Q): HA 4.027 4.027 4.132 -0.105 RESID 64 (Q): C 178.536 178.536 178.527 0.009 RESID 64 (Q): CA 59.340 59.340 58.902 0.438 RESID 64 (Q): CB 28.110 28.110 27.956 0.154 RESID 64 (Q): H 8.102 8.102 7.873 0.229 RESID 65 (I): N 119.228 119.228 120.661 -1.433 RESID 65 (I): HA 3.685 3.685 3.868 -0.183 RESID 65 (I): C 178.656 178.656 177.434 1.222 RESID 65 (I): CA 66.052 66.052 63.772 2.280 RESID 65 (I): CB 38.365 38.365 37.969 0.396 RESID 65 (I): H 7.858 7.858 7.417 0.441 RESID 66 (G): N 109.453 109.453 107.694 1.759 RESID 66 (G): C 178.643 178.643 176.340 2.303 RESID 66 (G): CA 47.102 47.102 47.337 -0.235 RESID 66 (G): H 8.379 8.379 8.498 -0.119 RESID 67 (D): N 123.114 123.114 121.868 1.246 RESID 67 (D): HA 4.464 4.464 4.443 0.021 RESID 67 (D): C 177.497 177.497 177.936 -0.439 RESID 67 (D): CA 56.557 56.557 56.947 -0.390 RESID 67 (D): CB 41.097 41.097 40.987 0.110 RESID 67 (D): H 8.091 8.091 8.324 -0.233 RESID 68 (M): N 115.939 115.939 116.918 -0.979 RESID 68 (M): HA 4.297 4.297 4.503 -0.205 RESID 68 (M): C 175.739 175.739 176.857 -1.118 RESID 68 (M): CA 56.490 56.490 55.181 1.309 RESID 68 (M): CB 34.355 34.355 32.431 1.924 RESID 68 (M): H 7.576 7.576 7.583 -0.007 RESID 69 (G): N 104.775 104.775 107.408 -2.633 RESID 69 (G): C 173.328 173.328 173.839 -0.511 RESID 69 (G): CA 44.785 44.785 45.062 -0.277 RESID 69 (G): H 7.880 7.880 7.963 -0.083 RESID 70 (F): N 118.809 118.809 120.014 -1.205 RESID 70 (F): HA 4.912 4.912 4.721 0.191 RESID 70 (F): C 173.768 173.768 174.321 -0.553 RESID 70 (F): CA 56.158 56.158 57.405 -1.247 RESID 70 (F): CB 40.636 40.636 41.409 -0.773 RESID 70 (F): H 6.905 6.905 7.655 -0.750 RESID 71 (E): N 119.497 119.497 120.221 -0.724 RESID 71 (E): HA 4.581 4.581 4.768 -0.187 RESID 71 (E): C 174.993 174.993 174.950 0.043 RESID 71 (E): CA 56.212 56.212 55.258 0.954 RESID 71 (E): CB 31.375 31.375 33.149 -1.774 RESID 71 (E): H 8.081 8.081 8.272 -0.191 RESID 72 (A): N 129.662 129.662 124.620 5.042 RESID 72 (A): HA 5.835 5.835 5.382 0.453 RESID 72 (A): C 176.179 176.179 175.826 0.353 RESID 72 (A): CA 49.992 49.992 50.826 -0.834 RESID 72 (A): CB 22.964 22.964 22.278 0.686 RESID 72 (A): H 8.925 8.925 8.341 0.584 RESID 73 (S): N 114.042 114.042 115.874 -1.832 RESID 73 (S): HA 4.716 4.716 4.861 -0.145 RESID 73 (S): C 172.675 172.675 173.664 -0.989 RESID 73 (S): CA 57.156 57.156 56.076 1.080 RESID 73 (S): CB 65.581 65.581 65.215 0.366 RESID 73 (S): H 8.794 8.794 8.906 -0.112 RESID 74 (I): N 122.487 122.487 127.510 -5.023 RESID 74 (I): HA 3.976 3.976 4.369 -0.393 RESID 74 (I): C 176.045 176.045 175.759 0.286 RESID 74 (I): CA 62.576 62.576 61.937 0.639 RESID 74 (I): CB 38.471 38.471 38.248 0.223 RESID 74 (I): H 8.813 8.813 8.721 0.092 RESID 75 (A): N 131.516 131.516 130.298 1.218 RESID 75 (A): HA 4.464 4.464 4.714 -0.250 RESID 75 (A): C 176.045 176.045 175.035 1.010 RESID 75 (A): CA 52.229 52.229 51.073 1.156 RESID 75 (A): CB 19.842 19.842 22.341 -2.499 RESID 75 (A): H 8.400 8.400 8.986 -0.586 N HA C CA CB H RESID 3 (H): -0.325 -0.417 0.893 0.243 3.130 -0.128 RESID 4 (M): 4.112 ----- 0.949 5.417 6.366 -0.075 RESID 5 (Q): ----- 0.284 0.412 -0.612 1.540 ----- RESID 6 (V): 3.735 0.127 0.620 0.589 1.279 0.465 RESID 7 (A): -1.649 -0.172 -0.924 0.274 0.238 0.579 RESID 8 (T): 0.462 0.045 0.722 2.006 0.839 -0.061 RESID 9 (S): 0.833 0.337 -0.422 -0.213 1.967 0.991 RESID 10 (T): 2.638 -0.126 0.881 1.648 -1.236 -0.016 RESID 11 (V): -1.296 -0.485 1.086 -0.015 -0.579 -0.064 RESID 12 (R): -1.346 -0.624 0.632 1.440 -1.159 0.224 RESID 13 (I): 0.347 0.154 -0.439 0.292 1.444 -0.647 RESID 14 (L): -1.568 -0.024 2.552 0.386 -0.761 0.089 RESID 15 (G): -2.881 ----- 0.976 0.004 ----- 0.540 RESID 16 (M): 0.297 0.382 0.572 -1.205 1.794 0.030 RESID 17 (T): ----- ----- 0.467 1.107 -3.650 ----- RESID 18 (C): -2.696 0.306 0.868 -5.302 14.556 0.254 RESID 19 (Q): 0.877 0.362 -1.395 -2.487 3.261 -0.209 RESID 20 (S): -0.675 0.159 0.602 ----- ----- -0.518 RESID 21 (C): 5.660 0.313 0.719 2.260 3.695 0.589 RESID 22 (V): -4.606 0.936 -0.690 -0.425 0.470 -1.119 RESID 23 (K): -2.395 -0.077 -0.554 -0.896 0.161 -0.149 RESID 24 (S): -1.983 -0.091 0.805 -0.379 -0.418 -0.014 RESID 25 (I): -0.489 -0.107 0.625 1.412 0.961 -0.319 RESID 26 (E): -2.266 -0.318 1.155 1.520 0.279 0.353 RESID 27 (D): -0.125 -0.065 -0.645 0.361 -0.488 1.031 RESID 28 (R): -1.024 0.097 0.230 0.158 0.373 -0.501 RESID 29 (I): -2.667 0.174 1.668 -3.307 -2.661 0.009 RESID 30 (S): -0.578 -0.158 -1.837 1.300 -0.561 0.301 RESID 31 (N): -3.145 0.209 -0.692 -0.819 1.017 -0.849 RESID 32 (L): 2.206 0.035 0.753 -0.098 -0.063 0.384 RESID 33 (K): 1.879 -0.254 -0.702 1.186 -0.976 -0.035 RESID 34 (G): 2.213 ----- -0.232 0.733 ----- -0.094 RESID 35 (I): 2.879 -0.249 1.997 -2.287 -3.977 0.151 RESID 36 (I): 4.079 -0.294 -0.521 -0.028 -0.366 0.420 RESID 37 (S): -1.813 -0.209 -0.393 -0.359 -2.117 -0.120 RESID 38 (M): 1.881 -0.086 -1.576 -0.435 -1.024 0.220 RESID 39 (K): -0.717 0.230 1.796 -0.979 -1.055 -0.995 RESID 40 (V): 4.394 0.049 -0.950 0.423 -0.816 1.748 RESID 41 (S): -2.518 0.168 0.567 -2.244 0.480 0.419 RESID 42 (L): 6.225 0.865 0.975 0.065 -0.029 0.659 RESID 43 (E): -0.319 0.760 0.559 1.345 0.441 0.779 RESID 44 (Q): -5.525 0.118 -0.391 -0.763 0.294 -0.440 RESID 45 (G): 2.184 ----- 0.911 1.619 ----- -0.356 RESID 46 (S): -4.658 -0.216 -0.880 -0.328 -0.667 0.321 RESID 47 (A): -3.233 0.183 -0.056 -0.023 2.651 0.267 RESID 48 (T): -3.348 -0.343 -0.140 0.306 -0.119 -0.350 RESID 49 (V): 7.441 -0.019 -0.630 0.368 0.785 0.343 RESID 50 (K): 3.401 0.283 0.952 0.301 -0.204 0.010 RESID 51 (Y): 5.057 0.757 -1.807 -0.936 1.350 1.306 RESID 52 (V): 1.528 0.345 0.354 -0.678 1.579 0.213 RESID 53 (P): ----- -0.738 -0.728 -0.391 -0.162 ----- RESID 54 (S): -3.358 -0.013 -0.995 -0.988 -0.264 -0.498 RESID 55 (V): 1.203 0.153 -1.684 -0.725 1.992 0.664 RESID 56 (V): 8.796 -0.029 -3.484 -0.536 0.863 0.301 RESID 57 (C): 1.366 0.198 0.290 -1.707 0.988 -0.566 RESID 58 (L): 2.326 -0.691 0.154 -0.555 -0.409 -0.193 RESID 59 (Q): 3.584 0.051 0.501 0.976 -0.071 0.470 RESID 60 (Q): 0.722 -0.099 0.728 0.098 0.428 0.119 RESID 61 (V): 3.549 -1.206 -0.225 3.197 0.216 -0.100 RESID 62 (C): -3.681 -0.230 0.979 0.328 -0.167 0.540 RESID 63 (H): 2.679 0.194 0.236 -0.981 1.085 0.766 RESID 64 (Q): 0.215 -0.105 0.009 0.438 0.154 0.229 RESID 65 (I): -1.433 -0.183 1.222 2.280 0.396 0.441 RESID 66 (G): 1.759 ----- 2.303 -0.235 ----- -0.119 RESID 67 (D): 1.246 0.021 -0.439 -0.390 0.110 -0.233 RESID 68 (M): -0.979 -0.205 -1.118 1.309 1.924 -0.007 RESID 69 (G): -2.633 ----- -0.511 -0.277 ----- -0.083 RESID 70 (F): -1.205 0.191 -0.553 -1.247 -0.773 -0.750 RESID 71 (E): -0.724 -0.187 0.043 0.954 -1.774 -0.191 RESID 72 (A): 5.042 0.453 0.353 -0.834 0.686 0.584 RESID 73 (S): -1.832 -0.145 -0.989 1.080 0.366 -0.112 RESID 74 (I): -5.023 -0.393 0.286 0.639 0.223 0.092 RESID 75 (A): 1.218 -0.250 1.010 1.156 -2.499 -0.586 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 71 Average Difference: -0.343 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 77 Average Difference: -0.029 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 74 Average Difference: -0.107 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.444 ppm Count: 73 Average Difference: -0.086 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 2.403 ppm Count: 67 Average Difference: -0.468 +/- 2.375 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 71 Average Difference: -0.090 +/- 0.509 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 107.237 2.422 RESID 2 (G): C 174.061 174.061 174.028 0.033 RESID 2 (G): CA 45.651 45.651 44.686 0.965 RESID 2 (G): H 8.539 8.539 8.388 0.151 RESID 3 (H): N 120.603 120.603 117.720 2.883 RESID 3 (H): HA 4.409 4.409 4.383 0.026 RESID 3 (H): C 176.072 176.072 174.499 1.573 RESID 3 (H): CA 56.011 56.011 55.740 0.271 RESID 3 (H): CB 33.362 33.362 30.424 2.938 RESID 3 (H): H 8.030 8.030 8.112 -0.082 RESID 4 (M): N 124.310 124.310 122.345 1.965 RESID 4 (M): C 176.179 176.179 175.985 0.194 RESID 4 (M): CA 61.071 61.071 54.677 6.394 RESID 4 (M): CB 38.720 38.720 33.791 4.929 RESID 4 (M): H 8.410 8.410 8.429 -0.019 RESID 5 (Q): HA 4.296 4.296 4.744 -0.448 RESID 5 (Q): C 174.687 174.687 174.902 -0.215 RESID 5 (Q): CA 56.218 56.218 54.690 1.528 RESID 5 (Q): CB 29.561 29.561 29.639 -0.078 RESID 6 (V): N 120.095 120.095 118.216 1.879 RESID 6 (V): HA 4.347 4.347 4.583 -0.236 RESID 6 (V): C 174.807 174.807 174.428 0.379 RESID 6 (V): CA 61.418 61.418 59.309 2.109 RESID 6 (V): CB 34.320 34.320 33.534 0.786 RESID 6 (V): H 7.942 7.942 8.472 -0.530 RESID 7 (A): N 130.230 130.230 127.001 3.229 RESID 7 (A): HA 4.635 4.635 4.799 -0.164 RESID 7 (A): C 174.913 174.913 175.668 -0.755 RESID 7 (A): CA 50.684 50.684 50.900 -0.216 RESID 7 (A): CB 21.637 21.637 20.435 1.202 RESID 7 (A): H 8.952 8.952 8.567 0.385 RESID 8 (T): N 114.219 114.219 114.668 -0.449 RESID 8 (T): HA 5.594 5.594 5.428 0.166 RESID 8 (T): C 174.846 174.846 174.216 0.630 RESID 8 (T): CA 61.524 61.524 59.928 1.595 RESID 8 (T): CB 71.228 71.228 71.326 -0.098 RESID 8 (T): H 8.211 8.211 8.342 -0.131 RESID 9 (S): N 121.231 121.231 118.476 2.755 RESID 9 (S): HA 5.049 5.049 4.791 0.258 RESID 9 (S): C 172.023 172.023 172.989 -0.966 RESID 9 (S): CA 57.822 57.822 57.663 0.159 RESID 9 (S): CB 67.178 67.178 65.512 1.666 RESID 9 (S): H 9.329 9.329 8.335 0.994 RESID 10 (T): N 119.646 119.646 117.808 1.838 RESID 10 (T): HA 5.423 5.423 5.576 -0.153 RESID 10 (T): C 173.754 173.754 173.242 0.512 RESID 10 (T): CA 61.591 61.591 60.114 1.477 RESID 10 (T): CB 70.230 70.230 70.549 -0.319 RESID 10 (T): H 8.790 8.790 8.763 0.027 RESID 11 (V): N 122.726 122.726 123.516 -0.790 RESID 11 (V): HA 4.688 4.688 5.157 -0.469 RESID 11 (V): C 174.940 174.940 173.550 1.390 RESID 11 (V): CA 59.487 59.487 59.433 0.054 RESID 11 (V): CB 35.207 35.207 35.504 -0.297 RESID 11 (V): H 8.973 8.973 9.073 -0.100 RESID 12 (R): N 127.240 127.240 127.875 -0.635 RESID 12 (R): HA 4.551 4.551 5.214 -0.663 RESID 12 (R): C 175.632 175.632 175.485 0.147 RESID 12 (R): CA 55.731 55.731 54.203 1.528 RESID 12 (R): CB 31.020 31.020 32.634 -1.614 RESID 12 (R): H 9.274 9.274 9.229 0.045 RESID 13 (I): N 123.234 123.234 117.424 5.810 RESID 13 (I): HA 4.741 4.741 4.730 0.011 RESID 13 (I): C 174.540 174.540 174.415 0.125 RESID 13 (I): CA 60.978 60.978 59.698 1.280 RESID 13 (I): CB 41.487 41.487 40.533 0.953 RESID 13 (I): H 8.210 8.210 8.324 -0.114 RESID 14 (L): N 128.287 128.287 127.328 0.959 RESID 14 (L): HA 4.765 4.765 4.822 -0.057 RESID 14 (L): C 177.391 177.391 174.959 2.432 RESID 14 (L): CA 54.107 54.107 54.273 -0.166 RESID 14 (L): CB 43.616 43.616 45.333 -1.717 RESID 14 (L): H 9.146 9.146 8.876 0.270 RESID 15 (G): N 107.835 107.835 112.194 -4.359 RESID 15 (G): C 175.726 175.726 174.718 1.008 RESID 15 (G): CA 45.344 45.344 45.794 -0.450 RESID 15 (G): H 8.515 8.515 8.275 0.240 RESID 16 (M): N 120.244 120.244 119.206 1.038 RESID 16 (M): HA 4.699 4.699 4.465 0.234 RESID 16 (M): C 177.404 177.404 177.058 0.346 RESID 16 (M): CA 57.116 57.116 56.989 0.128 RESID 16 (M): CB 34.852 34.852 32.277 2.575 RESID 16 (M): H 8.925 8.925 8.620 0.305 RESID 17 (T): C 174.700 174.700 174.539 0.161 RESID 17 (T): CA 62.736 62.736 61.148 1.589 RESID 17 (T): CB 64.427 64.427 67.644 -3.217 RESID 18 (C): N 120.513 120.513 123.740 -3.227 RESID 18 (C): HA 4.423 4.423 4.100 0.323 RESID 18 (C): C 177.431 177.431 176.436 0.995 RESID 18 (C): CA 55.507 55.507 61.043 -5.536 RESID 18 (C): CB 42.264 42.264 27.428 14.836 RESID 18 (C): H 8.691 8.691 8.336 0.355 RESID 19 (Q): N 121.231 121.231 119.846 1.385 RESID 19 (Q): HA 4.338 4.338 3.901 0.437 RESID 19 (Q): C 175.832 175.832 177.757 -1.925 RESID 19 (Q): CA 56.583 56.583 59.539 -2.956 RESID 19 (Q): CB 30.678 30.678 28.203 2.475 RESID 19 (Q): H 8.342 8.342 8.572 -0.230 RESID 20 (S): N 116.089 116.089 115.026 1.063 RESID 20 (S): HA 4.381 4.381 4.175 0.206 RESID 20 (S): C 177.004 177.004 176.503 0.501 RESID 20 (S): H 7.953 7.953 8.344 -0.391 RESID 21 (C): N 125.147 125.147 118.902 6.245 RESID 21 (C): HA 4.082 4.082 3.975 0.107 RESID 21 (C): C 177.004 177.004 176.670 0.334 RESID 21 (C): CA 63.162 63.162 60.517 2.645 RESID 21 (C): CB 28.854 28.854 25.301 3.553 RESID 21 (C): H 7.854 7.854 7.467 0.387 RESID 22 (V): N 118.062 118.062 122.873 -4.811 RESID 22 (V): HA 4.352 4.352 3.547 0.804 RESID 22 (V): C 177.178 177.178 177.980 -0.802 RESID 22 (V): CA 66.545 66.545 67.348 -0.803 RESID 22 (V): CB 31.730 31.730 31.212 0.518 RESID 22 (V): H 6.834 6.834 7.621 -0.787 RESID 23 (K): N 117.823 117.823 120.101 -2.278 RESID 23 (K): HA 4.082 4.082 3.870 0.212 RESID 23 (K): C 178.456 178.456 178.757 -0.301 RESID 23 (K): CA 58.794 58.794 60.030 -1.236 RESID 23 (K): CB 32.439 32.439 32.176 0.263 RESID 23 (K): H 7.936 7.936 8.142 -0.206 RESID 24 (S): N 113.895 113.895 115.535 -1.640 RESID 24 (S): HA 4.068 4.068 4.178 -0.110 RESID 24 (S): C 177.364 177.364 176.921 0.443 RESID 24 (S): CA 62.017 62.017 61.844 0.173 RESID 24 (S): CB 62.600 62.600 62.807 -0.207 RESID 24 (S): H 8.062 8.062 7.907 0.155 RESID 25 (I): N 122.845 122.845 122.146 0.699 RESID 25 (I): HA 3.542 3.542 3.821 -0.279 RESID 25 (I): C 177.537 177.537 176.742 0.795 RESID 25 (I): CA 66.012 66.012 62.281 3.731 RESID 25 (I): CB 38.791 38.791 37.938 0.853 RESID 25 (I): H 7.888 7.888 8.125 -0.237 RESID 26 (E): N 118.630 118.630 121.865 -3.235 RESID 26 (E): HA 3.628 3.628 3.916 -0.288 RESID 26 (E): C 180.041 180.041 178.286 1.755 RESID 26 (E): CA 61.178 61.178 59.751 1.427 RESID 26 (E): CB 29.601 29.601 28.990 0.611 RESID 26 (E): H 8.519 8.519 8.260 0.259 RESID 27 (D): N 119.676 119.676 118.849 0.827 RESID 27 (D): HA 4.338 4.338 4.340 -0.002 RESID 27 (D): C 178.070 178.070 178.518 -0.448 RESID 27 (D): CA 57.529 57.529 57.423 0.105 RESID 27 (D): CB 40.423 40.423 41.013 -0.590 RESID 27 (D): H 8.973 8.973 7.973 1.000 RESID 28 (R): N 118.092 118.092 119.923 -1.831 RESID 28 (R): HA 4.181 4.181 4.159 0.022 RESID 28 (R): C 179.296 179.296 178.753 0.543 RESID 28 (R): CA 58.595 58.595 57.981 0.614 RESID 28 (R): CB 30.310 30.310 30.012 0.298 RESID 28 (R): H 7.630 7.630 7.477 0.153 RESID 29 (I): N 116.597 116.597 119.358 -2.761 RESID 29 (I): HA 3.947 3.947 3.838 0.109 RESID 29 (I): C 177.777 177.777 177.306 0.471 RESID 29 (I): CA 60.685 60.685 64.037 -3.352 RESID 29 (I): CB 35.278 35.278 37.923 -2.645 RESID 29 (I): H 8.427 8.427 8.543 -0.116 RESID 30 (S): N 113.160 113.160 114.916 -1.756 RESID 30 (S): HA 4.049 4.049 4.194 -0.145 RESID 30 (S): C 173.941 173.941 175.560 -1.619 RESID 30 (S): CA 62.110 62.110 61.539 0.571 RESID 30 (S): CB 62.884 62.884 63.263 -0.379 RESID 30 (S): H 8.236 8.236 7.845 0.391 RESID 31 (N): N 115.520 115.520 117.384 -1.864 RESID 31 (N): HA 4.774 4.774 4.585 0.189 RESID 31 (N): C 175.046 175.046 175.287 -0.241 RESID 31 (N): CA 53.547 53.547 54.204 -0.657 RESID 31 (N): CB 39.997 39.997 38.897 1.100 RESID 31 (N): H 6.919 6.919 7.705 -0.786 RESID 32 (L): N 122.666 122.666 121.087 1.579 RESID 32 (L): HA 4.336 4.336 4.253 0.083 RESID 32 (L): C 177.071 177.071 176.386 0.685 RESID 32 (L): CA 54.839 54.839 54.973 -0.134 RESID 32 (L): CB 41.807 41.807 42.113 -0.306 RESID 32 (L): H 7.620 7.620 7.043 0.577 RESID 33 (K): N 125.955 125.955 123.433 2.522 RESID 33 (K): HA 4.054 4.054 4.308 -0.254 RESID 33 (K): C 176.698 176.698 177.418 -0.720 RESID 33 (K): CA 57.982 57.982 56.844 1.138 RESID 33 (K): CB 31.942 31.942 32.873 -0.931 RESID 33 (K): H 8.451 8.451 8.475 -0.024 RESID 34 (G): N 110.541 110.541 108.783 1.758 RESID 34 (G): C 173.381 173.381 173.761 -0.380 RESID 34 (G): CA 45.544 45.544 44.858 0.686 RESID 34 (G): H 8.616 8.616 8.759 -0.143 RESID 35 (I): N 119.258 119.258 116.282 2.976 RESID 35 (I): HA 4.272 4.272 4.497 -0.225 RESID 35 (I): C 176.352 176.352 174.624 1.728 RESID 35 (I): CA 58.608 58.608 61.072 -2.464 RESID 35 (I): CB 35.029 35.029 38.713 -3.684 RESID 35 (I): H 7.580 7.580 7.417 0.163 RESID 36 (I): N 130.708 130.708 126.864 3.844 RESID 36 (I): HA 4.081 4.081 4.316 -0.235 RESID 36 (I): C 176.298 176.298 176.686 -0.388 RESID 36 (I): CA 61.791 61.791 62.856 -1.065 RESID 36 (I): CB 38.152 38.152 39.229 -1.077 RESID 36 (I): H 9.244 9.244 8.777 0.467 RESID 37 (S): N 111.336 111.336 112.544 -1.208 RESID 37 (S): HA 4.613 4.613 4.696 -0.083 RESID 37 (S): C 171.809 171.809 172.106 -0.297 RESID 37 (S): CA 57.636 57.636 58.097 -0.461 RESID 37 (S): CB 64.729 64.729 65.243 -0.514 RESID 37 (S): H 8.002 8.002 7.801 0.201 RESID 38 (M): N 123.742 123.742 124.339 -0.597 RESID 38 (M): HA 5.006 5.006 5.189 -0.183 RESID 38 (M): C 172.755 172.755 174.211 -1.456 RESID 38 (M): CA 54.719 54.719 55.066 -0.347 RESID 38 (M): CB 35.562 35.562 36.216 -0.654 RESID 38 (M): H 8.651 8.651 8.405 0.246 RESID 39 (K): N 126.343 126.343 127.593 -1.250 RESID 39 (K): HA 4.954 4.954 4.722 0.232 RESID 39 (K): C 175.872 175.872 174.138 1.734 RESID 39 (K): CA 53.907 53.907 54.981 -1.074 RESID 39 (K): CB 34.604 34.604 35.297 -0.693 RESID 39 (K): H 8.173 8.173 8.940 -0.767 RESID 40 (V): N 131.217 131.217 126.738 4.479 RESID 40 (V): HA 4.267 4.267 4.267 -0.000 RESID 40 (V): C 174.327 174.327 175.162 -0.835 RESID 40 (V): CA 61.899 61.899 61.781 0.118 RESID 40 (V): CB 32.617 32.617 33.240 -0.623 RESID 40 (V): H 10.339 10.339 8.678 1.661 RESID 41 (S): N 121.440 121.440 123.917 -2.477 RESID 41 (S): HA 4.878 4.878 4.757 0.121 RESID 41 (S): C 175.179 175.179 174.885 0.294 RESID 41 (S): CA 55.359 55.359 57.216 -1.857 RESID 41 (S): CB 63.381 63.381 63.549 -0.168 RESID 41 (S): H 9.122 9.122 8.670 0.452 RESID 42 (L): N 131.575 131.575 127.438 4.137 RESID 42 (L): HA 4.805 4.805 3.892 0.913 RESID 42 (L): C 179.189 179.189 178.779 0.410 RESID 42 (L): CA 58.262 58.262 58.079 0.183 RESID 42 (L): CB 41.913 41.913 41.998 -0.085 RESID 42 (L): H 9.139 9.139 8.701 0.438 RESID 43 (E): N 117.524 117.524 118.358 -0.834 RESID 43 (E): HA 4.805 4.805 4.026 0.779 RESID 43 (E): C 178.456 178.456 178.044 0.412 RESID 43 (E): CA 59.926 59.926 58.714 1.212 RESID 43 (E): CB 29.317 29.317 28.866 0.451 RESID 43 (E): H 9.041 9.041 8.418 0.623 RESID 44 (Q): N 113.278 113.278 117.225 -3.947 RESID 44 (Q): HA 4.336 4.336 4.290 0.046 RESID 44 (Q): C 176.765 176.765 176.916 -0.151 RESID 44 (Q): CA 55.545 55.545 56.137 -0.592 RESID 44 (Q): CB 29.601 29.601 29.250 0.351 RESID 44 (Q): H 7.651 7.651 8.109 -0.458 RESID 45 (G): N 110.453 110.453 107.788 2.665 RESID 45 (G): C 174.487 174.487 173.528 0.959 RESID 45 (G): CA 47.342 47.342 45.342 2.000 RESID 45 (G): H 7.884 7.884 8.215 -0.331 RESID 46 (S): N 111.130 111.130 113.516 -2.386 RESID 46 (S): HA 5.412 5.412 5.675 -0.263 RESID 46 (S): C 171.503 171.503 172.427 -0.924 RESID 46 (S): CA 56.544 56.544 56.646 -0.102 RESID 46 (S): CB 66.327 66.327 66.438 -0.111 RESID 46 (S): H 7.807 7.807 7.605 0.202 RESID 47 (A): N 120.663 120.663 121.895 -1.232 RESID 47 (A): HA 5.295 5.295 5.218 0.077 RESID 47 (A): C 175.806 175.806 175.867 -0.061 RESID 47 (A): CA 50.352 50.352 50.549 -0.197 RESID 47 (A): CB 24.951 24.951 22.522 2.429 RESID 47 (A): H 9.349 9.349 9.078 0.271 RESID 48 (T): N 117.344 117.344 118.128 -0.784 RESID 48 (T): HA 4.880 4.880 5.242 -0.362 RESID 48 (T): C 173.847 173.847 174.106 -0.259 RESID 48 (T): CA 62.163 62.163 61.648 0.514 RESID 48 (T): CB 69.698 69.698 70.197 -0.499 RESID 48 (T): H 8.634 8.634 8.922 -0.288 RESID 49 (V): N 129.782 129.782 120.680 9.102 RESID 49 (V): HA 4.858 4.858 4.824 0.034 RESID 49 (V): C 173.208 173.208 173.684 -0.476 RESID 49 (V): CA 59.860 59.860 59.376 0.484 RESID 49 (V): CB 34.852 34.852 34.621 0.231 RESID 49 (V): H 9.400 9.400 9.053 0.347 RESID 50 (K): N 128.107 128.107 125.022 3.085 RESID 50 (K): HA 5.924 5.924 5.180 0.744 RESID 50 (K): C 176.671 176.671 174.761 1.910 RESID 50 (K): CA 55.052 55.052 55.268 -0.216 RESID 50 (K): CB 34.355 34.355 35.258 -0.902 RESID 50 (K): H 8.997 8.997 8.405 0.592 RESID 51 (Y): N 124.310 124.310 121.529 2.781 RESID 51 (Y): HA 5.551 5.551 5.102 0.449 RESID 51 (Y): C 171.343 171.343 172.986 -1.643 RESID 51 (Y): CA 55.492 55.492 56.327 -0.835 RESID 51 (Y): CB 41.452 41.452 40.697 0.755 RESID 51 (Y): H 9.478 9.478 8.285 1.193 RESID 52 (V): N 122.068 122.068 120.869 1.199 RESID 52 (V): HA 4.720 4.720 4.498 0.222 RESID 52 (V): C 176.045 176.045 175.606 0.439 RESID 52 (V): CA 59.580 59.580 60.007 -0.427 RESID 52 (V): CB 32.688 32.688 32.117 0.571 RESID 52 (V): H 8.702 8.702 8.709 -0.007 RESID 53 (P): HA 4.367 4.367 4.971 -0.604 RESID 53 (P): C 177.111 177.111 178.191 -1.080 RESID 53 (P): CA 64.341 64.341 64.970 -0.629 RESID 53 (P): CB 31.940 31.940 32.068 -0.128 RESID 54 (S): N 109.924 109.924 113.750 -3.826 RESID 54 (S): HA 4.345 4.345 4.279 0.066 RESID 54 (S): C 174.580 174.580 175.989 -1.409 RESID 54 (S): CA 59.726 59.726 60.866 -1.140 RESID 54 (S): CB 62.635 62.635 63.083 -0.448 RESID 54 (S): H 7.898 7.898 8.415 -0.517 RESID 55 (V): N 121.919 121.919 114.458 7.461 RESID 55 (V): HA 4.123 4.123 4.338 -0.215 RESID 55 (V): C 174.607 174.607 175.515 -0.908 RESID 55 (V): CA 63.721 63.721 62.632 1.089 RESID 55 (V): CB 34.568 34.568 33.051 1.517 RESID 55 (V): H 8.163 8.163 7.515 0.648 RESID 56 (V): N 121.380 121.380 121.533 -0.153 RESID 56 (V): HA 4.571 4.571 4.807 -0.236 RESID 56 (V): C 170.477 170.477 175.173 -4.696 RESID 56 (V): CA 59.833 59.833 59.957 -0.124 RESID 56 (V): CB 35.420 35.420 33.787 1.633 RESID 56 (V): H 8.254 8.254 8.059 0.195 RESID 57 (C): N 121.201 121.201 124.523 -3.322 RESID 57 (C): HA 5.104 5.104 5.044 0.060 RESID 57 (C): C 176.591 176.591 176.069 0.522 RESID 57 (C): CA 55.625 55.625 56.157 -0.532 RESID 57 (C): CB 30.878 30.878 30.216 0.662 RESID 57 (C): H 7.885 7.885 8.810 -0.925 RESID 58 (L): N 125.028 125.028 122.587 2.441 RESID 58 (L): HA 3.628 3.628 4.285 -0.657 RESID 58 (L): C 179.335 179.335 179.365 -0.030 RESID 58 (L): CA 57.405 57.405 58.149 -0.744 RESID 58 (L): CB 41.308 41.308 41.672 -0.364 RESID 58 (L): H 8.555 8.555 8.663 -0.108 RESID 59 (Q): N 120.812 120.812 117.998 2.814 RESID 59 (Q): HA 3.969 3.969 4.006 -0.037 RESID 59 (Q): C 178.629 178.629 178.621 0.008 RESID 59 (Q): CA 59.753 59.753 59.237 0.516 RESID 59 (Q): CB 27.888 27.888 28.255 -0.367 RESID 59 (Q): H 9.081 9.081 8.702 0.379 RESID 60 (Q): N 120.513 120.513 119.250 1.263 RESID 60 (Q): HA 4.161 4.161 4.021 0.140 RESID 60 (Q): C 179.002 179.002 178.380 0.622 RESID 60 (Q): CA 58.887 58.887 59.206 -0.319 RESID 60 (Q): CB 28.749 28.749 28.751 -0.002 RESID 60 (Q): H 7.793 7.793 7.600 0.193 RESID 61 (V): N 119.886 119.886 119.937 -0.051 RESID 61 (V): HA 3.294 3.294 3.973 -0.679 RESID 61 (V): C 177.564 177.564 178.423 -0.859 RESID 61 (V): CA 67.104 67.104 65.751 1.353 RESID 61 (V): CB 31.233 31.233 31.117 0.116 RESID 61 (V): H 7.359 7.359 7.521 -0.162 RESID 62 (C): N 116.059 116.059 119.266 -3.207 RESID 62 (C): HA 3.804 3.804 4.020 -0.216 RESID 62 (C): C 177.630 177.630 176.314 1.316 RESID 62 (C): CA 64.667 64.667 62.437 2.230 RESID 62 (C): CB 26.513 26.513 26.428 0.085 RESID 62 (C): H 8.034 8.034 8.142 -0.108 RESID 63 (H): N 121.440 121.440 119.953 1.487 RESID 63 (H): HA 4.423 4.423 4.176 0.247 RESID 63 (H): C 178.097 178.097 177.580 0.517 RESID 63 (H): CA 59.340 59.340 60.781 -1.441 RESID 63 (H): CB 30.381 30.381 30.058 0.324 RESID 63 (H): H 8.430 8.430 8.460 -0.030 RESID 64 (Q): N 118.839 118.839 118.246 0.593 RESID 64 (Q): HA 4.027 4.027 3.932 0.095 RESID 64 (Q): C 178.536 178.536 178.664 -0.128 RESID 64 (Q): CA 59.340 59.340 58.911 0.429 RESID 64 (Q): CB 28.110 28.110 28.724 -0.614 RESID 64 (Q): H 8.102 8.102 8.230 -0.128 RESID 65 (I): N 119.228 119.228 119.950 -0.722 RESID 65 (I): HA 3.685 3.685 3.900 -0.215 RESID 65 (I): C 178.656 178.656 177.415 1.241 RESID 65 (I): CA 66.052 66.052 63.411 2.640 RESID 65 (I): CB 38.365 38.365 38.149 0.216 RESID 65 (I): H 7.858 7.858 7.476 0.382 RESID 66 (G): N 109.453 109.453 107.857 1.596 RESID 66 (G): C 178.643 178.643 176.146 2.497 RESID 66 (G): CA 47.102 47.102 47.284 -0.182 RESID 66 (G): H 8.379 8.379 8.494 -0.115 RESID 67 (D): N 123.114 123.114 120.596 2.518 RESID 67 (D): HA 4.464 4.464 4.331 0.133 RESID 67 (D): C 177.497 177.497 177.560 -0.063 RESID 67 (D): CA 56.557 56.557 55.736 0.821 RESID 67 (D): CB 41.097 41.097 40.772 0.325 RESID 67 (D): H 8.091 8.091 8.217 -0.127 RESID 68 (M): N 115.939 115.939 115.932 0.007 RESID 68 (M): HA 4.297 4.297 4.470 -0.173 RESID 68 (M): C 175.739 175.739 177.290 -1.551 RESID 68 (M): CA 56.490 56.490 55.032 1.458 RESID 68 (M): CB 34.355 34.355 32.886 1.469 RESID 68 (M): H 7.576 7.576 7.309 0.267 RESID 69 (G): N 104.775 104.775 105.742 -0.967 RESID 69 (G): C 173.328 173.328 174.000 -0.672 RESID 69 (G): CA 44.785 44.785 44.902 -0.117 RESID 69 (G): H 7.880 7.880 7.945 -0.065 RESID 70 (F): N 118.809 118.809 120.032 -1.223 RESID 70 (F): HA 4.912 4.912 4.722 0.190 RESID 70 (F): C 173.768 173.768 174.341 -0.573 RESID 70 (F): CA 56.158 56.158 57.103 -0.945 RESID 70 (F): CB 40.636 40.636 41.336 -0.700 RESID 70 (F): H 6.905 6.905 7.377 -0.472 RESID 71 (E): N 119.497 119.497 122.231 -2.734 RESID 71 (E): HA 4.581 4.581 4.574 0.007 RESID 71 (E): C 174.993 174.993 174.464 0.529 RESID 71 (E): CA 56.212 56.212 55.688 0.524 RESID 71 (E): CB 31.375 31.375 32.352 -0.977 RESID 71 (E): H 8.081 8.081 8.373 -0.292 RESID 72 (A): N 129.662 129.662 127.674 1.988 RESID 72 (A): HA 5.835 5.835 5.192 0.643 RESID 72 (A): C 176.179 176.179 176.189 -0.010 RESID 72 (A): CA 49.992 49.992 50.829 -0.837 RESID 72 (A): CB 22.964 22.964 22.117 0.847 RESID 72 (A): H 8.925 8.925 8.444 0.481 RESID 73 (S): N 114.042 114.042 117.596 -3.554 RESID 73 (S): HA 4.716 4.716 4.900 -0.184 RESID 73 (S): C 172.675 172.675 172.965 -0.290 RESID 73 (S): CA 57.156 57.156 57.678 -0.522 RESID 73 (S): CB 65.581 65.581 65.970 -0.389 RESID 73 (S): H 8.794 8.794 8.302 0.492 RESID 74 (I): N 122.487 122.487 124.408 -1.921 RESID 74 (I): HA 3.976 3.976 4.890 -0.914 RESID 74 (I): C 176.045 176.045 174.373 1.672 RESID 74 (I): CA 62.576 62.576 59.590 2.986 RESID 74 (I): CB 38.471 38.471 41.044 -2.573 RESID 74 (I): H 8.813 8.813 8.676 0.137 RESID 75 (A): N 131.516 131.516 130.175 1.341 RESID 75 (A): HA 4.464 4.464 4.689 -0.225 RESID 75 (A): C 176.045 176.045 175.118 0.927 RESID 75 (A): CA 52.229 52.229 51.035 1.194 RESID 75 (A): CB 19.842 19.842 22.098 -2.256 RESID 75 (A): H 8.400 8.400 8.997 -0.597 N HA C CA CB H RESID 3 (H): 2.883 0.026 1.573 0.271 2.938 -0.082 RESID 4 (M): 1.965 ----- 0.194 6.394 4.929 -0.019 RESID 5 (Q): ----- -0.448 -0.215 1.528 -0.078 ----- RESID 6 (V): 1.879 -0.236 0.379 2.109 0.786 -0.530 RESID 7 (A): 3.229 -0.164 -0.755 -0.216 1.202 0.385 RESID 8 (T): -0.449 0.166 0.630 1.595 -0.098 -0.131 RESID 9 (S): 2.755 0.258 -0.966 0.159 1.666 0.994 RESID 10 (T): 1.838 -0.153 0.512 1.477 -0.319 0.027 RESID 11 (V): -0.790 -0.469 1.390 0.054 -0.297 -0.100 RESID 12 (R): -0.635 -0.663 0.147 1.528 -1.614 0.045 RESID 13 (I): 5.810 0.011 0.125 1.280 0.953 -0.114 RESID 14 (L): 0.959 -0.057 2.432 -0.166 -1.717 0.270 RESID 15 (G): -4.359 ----- 1.008 -0.450 ----- 0.240 RESID 16 (M): 1.038 0.234 0.346 0.128 2.575 0.305 RESID 17 (T): ----- ----- 0.161 1.589 -3.217 ----- RESID 18 (C): -3.227 0.323 0.995 -5.536 14.836 0.355 RESID 19 (Q): 1.385 0.437 -1.925 -2.956 2.475 -0.230 RESID 20 (S): 1.063 0.206 0.501 ----- ----- -0.391 RESID 21 (C): 6.245 0.107 0.334 2.645 3.553 0.387 RESID 22 (V): -4.811 0.804 -0.802 -0.803 0.518 -0.787 RESID 23 (K): -2.278 0.212 -0.301 -1.236 0.263 -0.206 RESID 24 (S): -1.640 -0.110 0.443 0.173 -0.207 0.155 RESID 25 (I): 0.699 -0.279 0.795 3.731 0.853 -0.237 RESID 26 (E): -3.235 -0.288 1.755 1.427 0.611 0.259 RESID 27 (D): 0.827 -0.002 -0.448 0.105 -0.590 1.000 RESID 28 (R): -1.831 0.022 0.543 0.614 0.298 0.153 RESID 29 (I): -2.761 0.109 0.471 -3.352 -2.645 -0.116 RESID 30 (S): -1.756 -0.145 -1.619 0.571 -0.379 0.391 RESID 31 (N): -1.864 0.189 -0.241 -0.657 1.100 -0.786 RESID 32 (L): 1.579 0.083 0.685 -0.134 -0.306 0.577 RESID 33 (K): 2.522 -0.254 -0.720 1.138 -0.931 -0.024 RESID 34 (G): 1.758 ----- -0.380 0.686 ----- -0.143 RESID 35 (I): 2.976 -0.225 1.728 -2.464 -3.684 0.163 RESID 36 (I): 3.844 -0.235 -0.388 -1.065 -1.077 0.467 RESID 37 (S): -1.208 -0.083 -0.297 -0.461 -0.514 0.201 RESID 38 (M): -0.597 -0.183 -1.456 -0.347 -0.654 0.246 RESID 39 (K): -1.250 0.232 1.734 -1.074 -0.693 -0.767 RESID 40 (V): 4.479 -0.000 -0.835 0.118 -0.623 1.661 RESID 41 (S): -2.477 0.121 0.294 -1.857 -0.168 0.452 RESID 42 (L): 4.137 0.913 0.410 0.183 -0.085 0.438 RESID 43 (E): -0.834 0.779 0.412 1.212 0.451 0.623 RESID 44 (Q): -3.947 0.046 -0.151 -0.592 0.351 -0.458 RESID 45 (G): 2.665 ----- 0.959 2.000 ----- -0.331 RESID 46 (S): -2.386 -0.263 -0.924 -0.102 -0.111 0.202 RESID 47 (A): -1.232 0.077 -0.061 -0.197 2.429 0.271 RESID 48 (T): -0.784 -0.362 -0.259 0.514 -0.499 -0.288 RESID 49 (V): 9.102 0.034 -0.476 0.484 0.231 0.347 RESID 50 (K): 3.085 0.744 1.910 -0.216 -0.902 0.592 RESID 51 (Y): 2.781 0.449 -1.643 -0.835 0.755 1.193 RESID 52 (V): 1.199 0.222 0.439 -0.427 0.571 -0.007 RESID 53 (P): ----- -0.604 -1.080 -0.629 -0.128 ----- RESID 54 (S): -3.826 0.066 -1.409 -1.140 -0.448 -0.517 RESID 55 (V): 7.461 -0.215 -0.908 1.089 1.517 0.648 RESID 56 (V): -0.153 -0.236 -4.696 -0.124 1.633 0.195 RESID 57 (C): -3.322 0.060 0.522 -0.532 0.662 -0.925 RESID 58 (L): 2.441 -0.657 -0.030 -0.744 -0.364 -0.108 RESID 59 (Q): 2.814 -0.037 0.008 0.516 -0.367 0.379 RESID 60 (Q): 1.263 0.140 0.622 -0.319 -0.002 0.193 RESID 61 (V): -0.051 -0.679 -0.859 1.353 0.116 -0.162 RESID 62 (C): -3.207 -0.216 1.316 2.230 0.085 -0.108 RESID 63 (H): 1.487 0.247 0.517 -1.441 0.324 -0.030 RESID 64 (Q): 0.593 0.095 -0.128 0.429 -0.614 -0.128 RESID 65 (I): -0.722 -0.215 1.241 2.640 0.216 0.382 RESID 66 (G): 1.596 ----- 2.497 -0.182 ----- -0.115 RESID 67 (D): 2.518 0.133 -0.063 0.821 0.325 -0.127 RESID 68 (M): 0.007 -0.173 -1.551 1.458 1.469 0.267 RESID 69 (G): -0.967 ----- -0.672 -0.117 ----- -0.065 RESID 70 (F): -1.223 0.190 -0.573 -0.945 -0.700 -0.472 RESID 71 (E): -2.734 0.007 0.529 0.524 -0.977 -0.292 RESID 72 (A): 1.988 0.643 -0.010 -0.837 0.847 0.481 RESID 73 (S): -3.554 -0.184 -0.290 -0.522 -0.389 0.492 RESID 74 (I): -1.921 -0.914 1.672 2.986 -2.573 0.137 RESID 75 (A): 1.341 -0.225 0.927 1.194 -2.256 -0.597 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 71 Average Difference: -0.459 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 77 Average Difference: -0.020 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 74 Average Difference: -0.082 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.630 ppm Count: 73 Average Difference: -0.236 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 2.314 ppm Count: 67 Average Difference: -0.318 +/- 2.309 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 71 Average Difference: -0.089 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 113.930 -4.271 RESID 2 (G): C 174.061 174.061 174.791 -0.730 RESID 2 (G): CA 45.651 45.651 45.619 0.032 RESID 2 (G): H 8.539 8.539 8.774 -0.235 RESID 3 (H): N 120.603 120.603 123.529 -2.926 RESID 3 (H): HA 4.409 4.409 4.421 -0.012 RESID 3 (H): C 176.072 176.072 175.648 0.424 RESID 3 (H): CA 56.011 56.011 55.750 0.261 RESID 3 (H): CB 33.362 33.362 29.872 3.490 RESID 3 (H): H 8.030 8.030 7.976 0.054 RESID 4 (M): N 124.310 124.310 117.267 7.043 RESID 4 (M): C 176.179 176.179 176.332 -0.153 RESID 4 (M): CA 61.071 61.071 56.152 4.919 RESID 4 (M): CB 38.720 38.720 30.359 8.361 RESID 4 (M): H 8.410 8.410 8.734 -0.324 RESID 5 (Q): HA 4.296 4.296 4.109 0.187 RESID 5 (Q): C 174.687 174.687 175.633 -0.946 RESID 5 (Q): CA 56.218 56.218 57.941 -1.723 RESID 5 (Q): CB 29.561 29.561 29.482 0.079 RESID 6 (V): N 120.095 120.095 112.527 7.568 RESID 6 (V): HA 4.347 4.347 4.490 -0.143 RESID 6 (V): C 174.807 174.807 173.555 1.252 RESID 6 (V): CA 61.418 61.418 59.955 1.463 RESID 6 (V): CB 34.320 34.320 34.914 -0.594 RESID 6 (V): H 7.942 7.942 7.342 0.600 RESID 7 (A): N 130.230 130.230 125.447 4.783 RESID 7 (A): HA 4.635 4.635 4.869 -0.234 RESID 7 (A): C 174.913 174.913 175.539 -0.626 RESID 7 (A): CA 50.684 50.684 50.400 0.284 RESID 7 (A): CB 21.637 21.637 20.552 1.085 RESID 7 (A): H 8.952 8.952 8.766 0.186 RESID 8 (T): N 114.219 114.219 115.255 -1.036 RESID 8 (T): HA 5.594 5.594 5.569 0.025 RESID 8 (T): C 174.846 174.846 174.216 0.630 RESID 8 (T): CA 61.524 61.524 59.910 1.614 RESID 8 (T): CB 71.228 71.228 70.976 0.252 RESID 8 (T): H 8.211 8.211 8.387 -0.176 RESID 9 (S): N 121.231 121.231 118.607 2.624 RESID 9 (S): HA 5.049 5.049 4.873 0.176 RESID 9 (S): C 172.023 172.023 172.757 -0.734 RESID 9 (S): CA 57.822 57.822 57.744 0.078 RESID 9 (S): CB 67.178 67.178 65.672 1.506 RESID 9 (S): H 9.329 9.329 8.690 0.639 RESID 10 (T): N 119.646 119.646 117.042 2.604 RESID 10 (T): HA 5.423 5.423 5.632 -0.209 RESID 10 (T): C 173.754 173.754 173.026 0.728 RESID 10 (T): CA 61.591 61.591 59.887 1.704 RESID 10 (T): CB 70.230 70.230 71.340 -1.110 RESID 10 (T): H 8.790 8.790 9.081 -0.291 RESID 11 (V): N 122.726 122.726 124.052 -1.326 RESID 11 (V): HA 4.688 4.688 5.326 -0.638 RESID 11 (V): C 174.940 174.940 174.029 0.911 RESID 11 (V): CA 59.487 59.487 59.167 0.320 RESID 11 (V): CB 35.207 35.207 35.170 0.037 RESID 11 (V): H 8.973 8.973 9.107 -0.134 RESID 12 (R): N 127.240 127.240 128.510 -1.270 RESID 12 (R): HA 4.551 4.551 4.975 -0.424 RESID 12 (R): C 175.632 175.632 175.204 0.428 RESID 12 (R): CA 55.731 55.731 54.484 1.247 RESID 12 (R): CB 31.020 31.020 32.154 -1.134 RESID 12 (R): H 9.274 9.274 8.812 0.462 RESID 13 (I): N 123.234 123.234 117.932 5.302 RESID 13 (I): HA 4.741 4.741 5.101 -0.360 RESID 13 (I): C 174.540 174.540 174.015 0.525 RESID 13 (I): CA 60.978 60.978 60.037 0.941 RESID 13 (I): CB 41.487 41.487 40.383 1.104 RESID 13 (I): H 8.210 8.210 8.015 0.195 RESID 14 (L): N 128.287 128.287 127.315 0.972 RESID 14 (L): HA 4.765 4.765 4.859 -0.094 RESID 14 (L): C 177.391 177.391 174.820 2.571 RESID 14 (L): CA 54.107 54.107 54.163 -0.056 RESID 14 (L): CB 43.616 43.616 46.295 -2.679 RESID 14 (L): H 9.146 9.146 8.938 0.208 RESID 15 (G): N 107.835 107.835 111.077 -3.242 RESID 15 (G): C 175.726 175.726 174.209 1.517 RESID 15 (G): CA 45.344 45.344 45.780 -0.436 RESID 15 (G): H 8.515 8.515 8.128 0.387 RESID 16 (M): N 120.244 120.244 119.265 0.979 RESID 16 (M): HA 4.699 4.699 4.349 0.350 RESID 16 (M): C 177.404 177.404 177.110 0.294 RESID 16 (M): CA 57.116 57.116 57.397 -0.281 RESID 16 (M): CB 34.852 34.852 33.176 1.676 RESID 16 (M): H 8.925 8.925 8.751 0.174 RESID 17 (T): C 174.700 174.700 173.954 0.746 RESID 17 (T): CA 62.736 62.736 61.129 1.607 RESID 17 (T): CB 64.427 64.427 70.551 -6.124 RESID 18 (C): N 120.513 120.513 126.448 -5.935 RESID 18 (C): HA 4.423 4.423 4.144 0.279 RESID 18 (C): C 177.431 177.431 176.728 0.703 RESID 18 (C): CA 55.507 55.507 61.763 -6.256 RESID 18 (C): CB 42.264 42.264 28.247 14.018 RESID 18 (C): H 8.691 8.691 9.103 -0.412 RESID 19 (Q): N 121.231 121.231 120.122 1.109 RESID 19 (Q): HA 4.338 4.338 4.060 0.278 RESID 19 (Q): C 175.832 175.832 177.494 -1.662 RESID 19 (Q): CA 56.583 56.583 59.109 -2.526 RESID 19 (Q): CB 30.678 30.678 28.156 2.522 RESID 19 (Q): H 8.342 8.342 8.793 -0.451 RESID 20 (S): N 116.089 116.089 115.289 0.800 RESID 20 (S): HA 4.381 4.381 4.220 0.162 RESID 20 (S): C 177.004 177.004 176.269 0.735 RESID 20 (S): H 7.953 7.953 8.309 -0.356 RESID 21 (C): N 125.147 125.147 119.830 5.317 RESID 21 (C): HA 4.082 4.082 3.759 0.323 RESID 21 (C): C 177.004 177.004 176.378 0.626 RESID 21 (C): CA 63.162 63.162 60.331 2.831 RESID 21 (C): CB 28.854 28.854 25.529 3.325 RESID 21 (C): H 7.854 7.854 7.229 0.625 RESID 22 (V): N 118.062 118.062 122.601 -4.539 RESID 22 (V): HA 4.352 4.352 3.423 0.929 RESID 22 (V): C 177.178 177.178 177.993 -0.815 RESID 22 (V): CA 66.545 66.545 66.803 -0.258 RESID 22 (V): CB 31.730 31.730 31.355 0.375 RESID 22 (V): H 6.834 6.834 7.768 -0.934 RESID 23 (K): N 117.823 117.823 120.043 -2.220 RESID 23 (K): HA 4.082 4.082 3.979 0.103 RESID 23 (K): C 178.456 178.456 179.354 -0.898 RESID 23 (K): CA 58.794 58.794 59.780 -0.986 RESID 23 (K): CB 32.439 32.439 32.139 0.300 RESID 23 (K): H 7.936 7.936 7.771 0.165 RESID 24 (S): N 113.895 113.895 115.826 -1.931 RESID 24 (S): HA 4.068 4.068 4.181 -0.113 RESID 24 (S): C 177.364 177.364 176.558 0.806 RESID 24 (S): CA 62.017 62.017 62.011 0.006 RESID 24 (S): CB 62.600 62.600 62.866 -0.266 RESID 24 (S): H 8.062 8.062 8.132 -0.070 RESID 25 (I): N 122.845 122.845 122.789 0.056 RESID 25 (I): HA 3.542 3.542 3.742 -0.200 RESID 25 (I): C 177.537 177.537 176.741 0.796 RESID 25 (I): CA 66.012 66.012 63.936 2.076 RESID 25 (I): CB 38.791 38.791 37.932 0.859 RESID 25 (I): H 7.888 7.888 7.918 -0.030 RESID 26 (E): N 118.630 118.630 121.940 -3.310 RESID 26 (E): HA 3.628 3.628 3.889 -0.261 RESID 26 (E): C 180.041 180.041 178.670 1.371 RESID 26 (E): CA 61.178 61.178 59.832 1.346 RESID 26 (E): CB 29.601 29.601 29.398 0.203 RESID 26 (E): H 8.519 8.519 8.436 0.083 RESID 27 (D): N 119.676 119.676 119.620 0.056 RESID 27 (D): HA 4.338 4.338 4.349 -0.011 RESID 27 (D): C 178.070 178.070 178.303 -0.233 RESID 27 (D): CA 57.529 57.529 57.768 -0.239 RESID 27 (D): CB 40.423 40.423 40.941 -0.518 RESID 27 (D): H 8.973 8.973 7.994 0.979 RESID 28 (R): N 118.092 118.092 119.616 -1.524 RESID 28 (R): HA 4.181 4.181 4.139 0.042 RESID 28 (R): C 179.296 179.296 178.599 0.697 RESID 28 (R): CA 58.595 58.595 58.263 0.332 RESID 28 (R): CB 30.310 30.310 29.853 0.457 RESID 28 (R): H 7.630 7.630 7.409 0.221 RESID 29 (I): N 116.597 116.597 118.449 -1.852 RESID 29 (I): HA 3.947 3.947 3.758 0.189 RESID 29 (I): C 177.777 177.777 176.308 1.469 RESID 29 (I): CA 60.685 60.685 64.091 -3.405 RESID 29 (I): CB 35.278 35.278 37.995 -2.717 RESID 29 (I): H 8.427 8.427 8.198 0.229 RESID 30 (S): N 113.160 113.160 114.198 -1.038 RESID 30 (S): HA 4.049 4.049 4.144 -0.095 RESID 30 (S): C 173.941 173.941 176.479 -2.538 RESID 30 (S): CA 62.110 62.110 61.738 0.372 RESID 30 (S): CB 62.884 62.884 63.336 -0.452 RESID 30 (S): H 8.236 8.236 8.210 0.026 RESID 31 (N): N 115.520 115.520 119.760 -4.240 RESID 31 (N): HA 4.774 4.774 4.619 0.155 RESID 31 (N): C 175.046 175.046 175.719 -0.673 RESID 31 (N): CA 53.547 53.547 54.505 -0.958 RESID 31 (N): CB 39.997 39.997 38.769 1.228 RESID 31 (N): H 6.919 6.919 7.764 -0.845 RESID 32 (L): N 122.666 122.666 122.574 0.092 RESID 32 (L): HA 4.336 4.336 4.366 -0.030 RESID 32 (L): C 177.071 177.071 175.582 1.489 RESID 32 (L): CA 54.839 54.839 54.793 0.046 RESID 32 (L): CB 41.807 41.807 42.503 -0.696 RESID 32 (L): H 7.620 7.620 7.587 0.033 RESID 33 (K): N 125.955 125.955 127.854 -1.899 RESID 33 (K): HA 4.054 4.054 4.507 -0.453 RESID 33 (K): C 176.698 176.698 177.017 -0.319 RESID 33 (K): CA 57.982 57.982 55.763 2.219 RESID 33 (K): CB 31.942 31.942 33.184 -1.242 RESID 33 (K): H 8.451 8.451 8.269 0.182 RESID 34 (G): N 110.541 110.541 108.045 2.496 RESID 34 (G): C 173.381 173.381 173.754 -0.373 RESID 34 (G): CA 45.544 45.544 44.775 0.769 RESID 34 (G): H 8.616 8.616 8.611 0.005 RESID 35 (I): N 119.258 119.258 120.835 -1.577 RESID 35 (I): HA 4.272 4.272 4.427 -0.155 RESID 35 (I): C 176.352 176.352 175.664 0.688 RESID 35 (I): CA 58.608 58.608 60.809 -2.201 RESID 35 (I): CB 35.029 35.029 38.174 -3.145 RESID 35 (I): H 7.580 7.580 7.704 -0.124 RESID 36 (I): N 130.708 130.708 128.528 2.180 RESID 36 (I): HA 4.081 4.081 3.997 0.084 RESID 36 (I): C 176.298 176.298 175.911 0.387 RESID 36 (I): CA 61.791 61.791 62.904 -1.113 RESID 36 (I): CB 38.152 38.152 38.793 -0.641 RESID 36 (I): H 9.244 9.244 8.292 0.952 RESID 37 (S): N 111.336 111.336 113.179 -1.843 RESID 37 (S): HA 4.613 4.613 4.757 -0.144 RESID 37 (S): C 171.809 171.809 172.434 -0.625 RESID 37 (S): CA 57.636 57.636 57.796 -0.160 RESID 37 (S): CB 64.729 64.729 66.295 -1.566 RESID 37 (S): H 8.002 8.002 8.021 -0.019 RESID 38 (M): N 123.742 123.742 122.861 0.881 RESID 38 (M): HA 5.006 5.006 5.044 -0.038 RESID 38 (M): C 172.755 172.755 174.149 -1.394 RESID 38 (M): CA 54.719 54.719 55.217 -0.498 RESID 38 (M): CB 35.562 35.562 36.468 -0.905 RESID 38 (M): H 8.651 8.651 8.680 -0.029 RESID 39 (K): N 126.343 126.343 126.177 0.166 RESID 39 (K): HA 4.954 4.954 4.781 0.173 RESID 39 (K): C 175.872 175.872 174.054 1.818 RESID 39 (K): CA 53.907 53.907 54.546 -0.639 RESID 39 (K): CB 34.604 34.604 36.848 -2.244 RESID 39 (K): H 8.173 8.173 9.238 -1.065 RESID 40 (V): N 131.217 131.217 122.883 8.334 RESID 40 (V): HA 4.267 4.267 4.361 -0.094 RESID 40 (V): C 174.327 174.327 174.316 0.011 RESID 40 (V): CA 61.899 61.899 60.327 1.572 RESID 40 (V): CB 32.617 32.617 34.429 -1.812 RESID 40 (V): H 10.339 10.339 8.472 1.867 RESID 41 (S): N 121.440 121.440 124.558 -3.118 RESID 41 (S): HA 4.878 4.878 4.817 0.061 RESID 41 (S): C 175.179 175.179 174.949 0.230 RESID 41 (S): CA 55.359 55.359 56.594 -1.235 RESID 41 (S): CB 63.381 63.381 62.350 1.031 RESID 41 (S): H 9.122 9.122 8.428 0.694 RESID 42 (L): N 131.575 131.575 125.400 6.175 RESID 42 (L): HA 4.805 4.805 3.942 0.863 RESID 42 (L): C 179.189 179.189 177.994 1.195 RESID 42 (L): CA 58.262 58.262 58.004 0.258 RESID 42 (L): CB 41.913 41.913 41.801 0.112 RESID 42 (L): H 9.139 9.139 8.289 0.850 RESID 43 (E): N 117.524 117.524 116.206 1.318 RESID 43 (E): HA 4.805 4.805 4.034 0.771 RESID 43 (E): C 178.456 178.456 177.510 0.946 RESID 43 (E): CA 59.926 59.926 58.420 1.506 RESID 43 (E): CB 29.317 29.317 28.814 0.503 RESID 43 (E): H 9.041 9.041 8.219 0.822 RESID 44 (Q): N 113.278 113.278 119.287 -6.009 RESID 44 (Q): HA 4.336 4.336 4.289 0.047 RESID 44 (Q): C 176.765 176.765 176.939 -0.174 RESID 44 (Q): CA 55.545 55.545 55.679 -0.134 RESID 44 (Q): CB 29.601 29.601 29.376 0.225 RESID 44 (Q): H 7.651 7.651 7.513 0.138 RESID 45 (G): N 110.453 110.453 107.446 3.007 RESID 45 (G): C 174.487 174.487 173.327 1.160 RESID 45 (G): CA 47.342 47.342 45.314 2.028 RESID 45 (G): H 7.884 7.884 7.893 -0.009 RESID 46 (S): N 111.130 111.130 114.463 -3.333 RESID 46 (S): HA 5.412 5.412 5.423 -0.011 RESID 46 (S): C 171.503 171.503 172.183 -0.680 RESID 46 (S): CA 56.544 56.544 56.779 -0.235 RESID 46 (S): CB 66.327 66.327 65.546 0.781 RESID 46 (S): H 7.807 7.807 7.543 0.264 RESID 47 (A): N 120.663 120.663 124.851 -4.188 RESID 47 (A): HA 5.295 5.295 4.776 0.519 RESID 47 (A): C 175.806 175.806 175.741 0.065 RESID 47 (A): CA 50.352 50.352 50.306 0.047 RESID 47 (A): CB 24.951 24.951 22.212 2.739 RESID 47 (A): H 9.349 9.349 9.039 0.310 RESID 48 (T): N 117.344 117.344 117.730 -0.386 RESID 48 (T): HA 4.880 4.880 5.212 -0.332 RESID 48 (T): C 173.847 173.847 173.063 0.784 RESID 48 (T): CA 62.163 62.163 61.837 0.326 RESID 48 (T): CB 69.698 69.698 70.653 -0.955 RESID 48 (T): H 8.634 8.634 9.002 -0.368 RESID 49 (V): N 129.782 129.782 127.114 2.668 RESID 49 (V): HA 4.858 4.858 4.569 0.289 RESID 49 (V): C 173.208 173.208 173.125 0.083 RESID 49 (V): CA 59.860 59.860 60.117 -0.257 RESID 49 (V): CB 34.852 34.852 35.815 -0.963 RESID 49 (V): H 9.400 9.400 9.241 0.159 RESID 50 (K): N 128.107 128.107 129.569 -1.462 RESID 50 (K): HA 5.924 5.924 5.364 0.560 RESID 50 (K): C 176.671 176.671 174.839 1.832 RESID 50 (K): CA 55.052 55.052 54.464 0.588 RESID 50 (K): CB 34.355 34.355 34.764 -0.409 RESID 50 (K): H 8.997 8.997 9.201 -0.204 RESID 51 (Y): N 124.310 124.310 122.035 2.275 RESID 51 (Y): HA 5.551 5.551 4.992 0.559 RESID 51 (Y): C 171.343 171.343 173.214 -1.871 RESID 51 (Y): CA 55.492 55.492 55.970 -0.478 RESID 51 (Y): CB 41.452 41.452 41.106 0.346 RESID 51 (Y): H 9.478 9.478 8.893 0.585 RESID 52 (V): N 122.068 122.068 121.076 0.992 RESID 52 (V): HA 4.720 4.720 4.366 0.354 RESID 52 (V): C 176.045 176.045 175.676 0.369 RESID 52 (V): CA 59.580 59.580 60.384 -0.804 RESID 52 (V): CB 32.688 32.688 31.934 0.754 RESID 52 (V): H 8.702 8.702 8.216 0.486 RESID 53 (P): HA 4.367 4.367 4.499 -0.132 RESID 53 (P): C 177.111 177.111 177.964 -0.853 RESID 53 (P): CA 64.341 64.341 65.133 -0.792 RESID 53 (P): CB 31.940 31.940 32.013 -0.073 RESID 54 (S): N 109.924 109.924 112.632 -2.708 RESID 54 (S): HA 4.345 4.345 4.491 -0.146 RESID 54 (S): C 174.580 174.580 174.977 -0.397 RESID 54 (S): CA 59.726 59.726 59.643 0.083 RESID 54 (S): CB 62.635 62.635 62.987 -0.352 RESID 54 (S): H 7.898 7.898 8.306 -0.408 RESID 55 (V): N 121.919 121.919 120.194 1.725 RESID 55 (V): HA 4.123 4.123 4.103 0.020 RESID 55 (V): C 174.607 174.607 175.659 -1.052 RESID 55 (V): CA 63.721 63.721 63.806 -0.085 RESID 55 (V): CB 34.568 34.568 33.258 1.310 RESID 55 (V): H 8.163 8.163 7.642 0.521 RESID 56 (V): N 121.380 121.380 118.931 2.449 RESID 56 (V): HA 4.571 4.571 4.271 0.300 RESID 56 (V): C 170.477 170.477 174.261 -3.784 RESID 56 (V): CA 59.833 59.833 59.967 -0.134 RESID 56 (V): CB 35.420 35.420 34.149 1.271 RESID 56 (V): H 8.254 8.254 8.034 0.220 RESID 57 (C): N 121.201 121.201 122.514 -1.313 RESID 57 (C): HA 5.104 5.104 4.831 0.273 RESID 57 (C): C 176.591 176.591 175.926 0.665 RESID 57 (C): CA 55.625 55.625 56.142 -0.517 RESID 57 (C): CB 30.878 30.878 30.439 0.439 RESID 57 (C): H 7.885 7.885 8.546 -0.661 RESID 58 (L): N 125.028 125.028 123.133 1.895 RESID 58 (L): HA 3.628 3.628 3.897 -0.269 RESID 58 (L): C 179.335 179.335 179.094 0.241 RESID 58 (L): CA 57.405 57.405 58.020 -0.615 RESID 58 (L): CB 41.308 41.308 41.666 -0.358 RESID 58 (L): H 8.555 8.555 8.690 -0.135 RESID 59 (Q): N 120.812 120.812 117.190 3.622 RESID 59 (Q): HA 3.969 3.969 3.740 0.229 RESID 59 (Q): C 178.629 178.629 178.145 0.484 RESID 59 (Q): CA 59.753 59.753 58.471 1.282 RESID 59 (Q): CB 27.888 27.888 27.284 0.604 RESID 59 (Q): H 9.081 9.081 8.517 0.564 RESID 60 (Q): N 120.513 120.513 118.521 1.992 RESID 60 (Q): HA 4.161 4.161 3.977 0.184 RESID 60 (Q): C 179.002 179.002 178.072 0.930 RESID 60 (Q): CA 58.887 58.887 59.280 -0.393 RESID 60 (Q): CB 28.749 28.749 28.257 0.492 RESID 60 (Q): H 7.793 7.793 7.563 0.230 RESID 61 (V): N 119.886 119.886 114.969 4.917 RESID 61 (V): HA 3.294 3.294 3.866 -0.572 RESID 61 (V): C 177.564 177.564 177.723 -0.159 RESID 61 (V): CA 67.104 67.104 64.799 2.305 RESID 61 (V): CB 31.233 31.233 30.854 0.379 RESID 61 (V): H 7.359 7.359 7.465 -0.106 RESID 62 (C): N 116.059 116.059 119.756 -3.697 RESID 62 (C): HA 3.804 3.804 4.004 -0.200 RESID 62 (C): C 177.630 177.630 176.843 0.787 RESID 62 (C): CA 64.667 64.667 64.835 -0.168 RESID 62 (C): CB 26.513 26.513 26.979 -0.466 RESID 62 (C): H 8.034 8.034 7.709 0.325 RESID 63 (H): N 121.440 121.440 118.672 2.768 RESID 63 (H): HA 4.423 4.423 4.174 0.249 RESID 63 (H): C 178.097 178.097 177.911 0.186 RESID 63 (H): CA 59.340 59.340 58.987 0.353 RESID 63 (H): CB 30.381 30.381 29.509 0.872 RESID 63 (H): H 8.430 8.430 8.425 0.005 RESID 64 (Q): N 118.839 118.839 118.219 0.620 RESID 64 (Q): HA 4.027 4.027 4.082 -0.055 RESID 64 (Q): C 178.536 178.536 178.507 0.029 RESID 64 (Q): CA 59.340 59.340 58.528 0.812 RESID 64 (Q): CB 28.110 28.110 28.326 -0.216 RESID 64 (Q): H 8.102 8.102 7.661 0.441 RESID 65 (I): N 119.228 119.228 119.881 -0.653 RESID 65 (I): HA 3.685 3.685 4.028 -0.343 RESID 65 (I): C 178.656 178.656 177.574 1.082 RESID 65 (I): CA 66.052 66.052 63.319 2.733 RESID 65 (I): CB 38.365 38.365 38.124 0.241 RESID 65 (I): H 7.858 7.858 7.589 0.269 RESID 66 (G): N 109.453 109.453 107.875 1.578 RESID 66 (G): C 178.643 178.643 176.199 2.444 RESID 66 (G): CA 47.102 47.102 47.414 -0.312 RESID 66 (G): H 8.379 8.379 8.594 -0.215 RESID 67 (D): N 123.114 123.114 121.536 1.578 RESID 67 (D): HA 4.464 4.464 4.455 0.009 RESID 67 (D): C 177.497 177.497 177.842 -0.345 RESID 67 (D): CA 56.557 56.557 56.535 0.022 RESID 67 (D): CB 41.097 41.097 41.096 0.001 RESID 67 (D): H 8.091 8.091 8.256 -0.165 RESID 68 (M): N 115.939 115.939 116.539 -0.600 RESID 68 (M): HA 4.297 4.297 4.411 -0.114 RESID 68 (M): C 175.739 175.739 176.942 -1.203 RESID 68 (M): CA 56.490 56.490 55.242 1.248 RESID 68 (M): CB 34.355 34.355 32.559 1.796 RESID 68 (M): H 7.576 7.576 7.632 -0.056 RESID 69 (G): N 104.775 104.775 107.137 -2.362 RESID 69 (G): C 173.328 173.328 173.737 -0.409 RESID 69 (G): CA 44.785 44.785 44.761 0.024 RESID 69 (G): H 7.880 7.880 7.847 0.033 RESID 70 (F): N 118.809 118.809 119.542 -0.733 RESID 70 (F): HA 4.912 4.912 4.655 0.257 RESID 70 (F): C 173.768 173.768 173.907 -0.139 RESID 70 (F): CA 56.158 56.158 57.140 -0.982 RESID 70 (F): CB 40.636 40.636 41.167 -0.531 RESID 70 (F): H 6.905 6.905 7.489 -0.584 RESID 71 (E): N 119.497 119.497 121.650 -2.153 RESID 71 (E): HA 4.581 4.581 4.775 -0.194 RESID 71 (E): C 174.993 174.993 174.426 0.567 RESID 71 (E): CA 56.212 56.212 54.776 1.437 RESID 71 (E): CB 31.375 31.375 32.259 -0.884 RESID 71 (E): H 8.081 8.081 8.792 -0.711 RESID 72 (A): N 129.662 129.662 128.787 0.875 RESID 72 (A): HA 5.835 5.835 5.566 0.269 RESID 72 (A): C 176.179 176.179 175.924 0.255 RESID 72 (A): CA 49.992 49.992 50.519 -0.527 RESID 72 (A): CB 22.964 22.964 22.151 0.812 RESID 72 (A): H 8.925 8.925 8.437 0.488 RESID 73 (S): N 114.042 114.042 116.526 -2.484 RESID 73 (S): HA 4.716 4.716 4.830 -0.114 RESID 73 (S): C 172.675 172.675 173.328 -0.653 RESID 73 (S): CA 57.156 57.156 56.917 0.239 RESID 73 (S): CB 65.581 65.581 66.280 -0.699 RESID 73 (S): H 8.794 8.794 8.666 0.128 RESID 74 (I): N 122.487 122.487 122.428 0.059 RESID 74 (I): HA 3.976 3.976 4.709 -0.733 RESID 74 (I): C 176.045 176.045 175.973 0.072 RESID 74 (I): CA 62.576 62.576 59.784 2.792 RESID 74 (I): CB 38.471 38.471 37.729 0.742 RESID 74 (I): H 8.813 8.813 8.666 0.147 RESID 75 (A): N 131.516 131.516 131.762 -0.246 RESID 75 (A): HA 4.464 4.464 4.785 -0.321 RESID 75 (A): C 176.045 176.045 175.412 0.633 RESID 75 (A): CA 52.229 52.229 50.650 1.579 RESID 75 (A): CB 19.842 19.842 22.230 -2.388 RESID 75 (A): H 8.400 8.400 9.081 -0.681 N HA C CA CB H RESID 3 (H): -2.926 -0.012 0.424 0.261 3.490 0.054 RESID 4 (M): 7.043 ----- -0.153 4.919 8.361 -0.324 RESID 5 (Q): ----- 0.187 -0.946 -1.723 0.079 ----- RESID 6 (V): 7.568 -0.143 1.252 1.463 -0.594 0.600 RESID 7 (A): 4.783 -0.234 -0.626 0.284 1.085 0.186 RESID 8 (T): -1.036 0.025 0.630 1.614 0.252 -0.176 RESID 9 (S): 2.624 0.176 -0.734 0.078 1.506 0.639 RESID 10 (T): 2.604 -0.209 0.728 1.704 -1.110 -0.291 RESID 11 (V): -1.326 -0.638 0.911 0.320 0.037 -0.134 RESID 12 (R): -1.270 -0.424 0.428 1.247 -1.134 0.462 RESID 13 (I): 5.302 -0.360 0.525 0.941 1.104 0.195 RESID 14 (L): 0.972 -0.094 2.571 -0.056 -2.679 0.208 RESID 15 (G): -3.242 ----- 1.517 -0.436 ----- 0.387 RESID 16 (M): 0.979 0.350 0.294 -0.281 1.676 0.174 RESID 17 (T): ----- ----- 0.746 1.607 -6.124 ----- RESID 18 (C): -5.935 0.279 0.703 -6.256 14.018 -0.412 RESID 19 (Q): 1.109 0.278 -1.662 -2.526 2.522 -0.451 RESID 20 (S): 0.800 0.162 0.735 ----- ----- -0.356 RESID 21 (C): 5.317 0.323 0.626 2.831 3.325 0.625 RESID 22 (V): -4.539 0.929 -0.815 -0.258 0.375 -0.934 RESID 23 (K): -2.220 0.103 -0.898 -0.986 0.300 0.165 RESID 24 (S): -1.931 -0.113 0.806 0.006 -0.266 -0.070 RESID 25 (I): 0.056 -0.200 0.796 2.076 0.859 -0.030 RESID 26 (E): -3.310 -0.261 1.371 1.346 0.203 0.083 RESID 27 (D): 0.056 -0.011 -0.233 -0.239 -0.518 0.979 RESID 28 (R): -1.524 0.042 0.697 0.332 0.457 0.221 RESID 29 (I): -1.852 0.189 1.469 -3.405 -2.717 0.229 RESID 30 (S): -1.038 -0.095 -2.538 0.372 -0.452 0.026 RESID 31 (N): -4.240 0.155 -0.673 -0.958 1.228 -0.845 RESID 32 (L): 0.092 -0.030 1.489 0.046 -0.696 0.033 RESID 33 (K): -1.899 -0.453 -0.319 2.219 -1.242 0.182 RESID 34 (G): 2.496 ----- -0.373 0.769 ----- 0.005 RESID 35 (I): -1.577 -0.155 0.688 -2.201 -3.145 -0.124 RESID 36 (I): 2.180 0.084 0.387 -1.113 -0.641 0.952 RESID 37 (S): -1.843 -0.144 -0.625 -0.160 -1.566 -0.019 RESID 38 (M): 0.881 -0.038 -1.394 -0.498 -0.905 -0.029 RESID 39 (K): 0.166 0.173 1.818 -0.639 -2.244 -1.065 RESID 40 (V): 8.334 -0.094 0.011 1.572 -1.812 1.867 RESID 41 (S): -3.118 0.061 0.230 -1.235 1.031 0.694 RESID 42 (L): 6.175 0.863 1.195 0.258 0.112 0.850 RESID 43 (E): 1.318 0.771 0.946 1.506 0.503 0.822 RESID 44 (Q): -6.009 0.047 -0.174 -0.134 0.225 0.138 RESID 45 (G): 3.007 ----- 1.160 2.028 ----- -0.009 RESID 46 (S): -3.333 -0.011 -0.680 -0.235 0.781 0.264 RESID 47 (A): -4.188 0.519 0.065 0.047 2.739 0.310 RESID 48 (T): -0.386 -0.332 0.784 0.326 -0.955 -0.368 RESID 49 (V): 2.668 0.289 0.083 -0.257 -0.963 0.159 RESID 50 (K): -1.462 0.560 1.832 0.588 -0.409 -0.204 RESID 51 (Y): 2.275 0.559 -1.871 -0.478 0.346 0.585 RESID 52 (V): 0.992 0.354 0.369 -0.804 0.754 0.486 RESID 53 (P): ----- -0.132 -0.853 -0.792 -0.073 ----- RESID 54 (S): -2.708 -0.146 -0.397 0.083 -0.352 -0.408 RESID 55 (V): 1.725 0.020 -1.052 -0.085 1.310 0.521 RESID 56 (V): 2.449 0.300 -3.784 -0.134 1.271 0.220 RESID 57 (C): -1.313 0.273 0.665 -0.517 0.439 -0.661 RESID 58 (L): 1.895 -0.269 0.241 -0.615 -0.358 -0.135 RESID 59 (Q): 3.622 0.229 0.484 1.282 0.604 0.564 RESID 60 (Q): 1.992 0.184 0.930 -0.393 0.492 0.230 RESID 61 (V): 4.917 -0.572 -0.159 2.305 0.379 -0.106 RESID 62 (C): -3.697 -0.200 0.787 -0.168 -0.466 0.325 RESID 63 (H): 2.768 0.249 0.186 0.353 0.872 0.005 RESID 64 (Q): 0.620 -0.055 0.029 0.812 -0.216 0.441 RESID 65 (I): -0.653 -0.343 1.082 2.733 0.241 0.269 RESID 66 (G): 1.578 ----- 2.444 -0.312 ----- -0.215 RESID 67 (D): 1.578 0.009 -0.345 0.022 0.001 -0.165 RESID 68 (M): -0.600 -0.114 -1.203 1.248 1.796 -0.056 RESID 69 (G): -2.362 ----- -0.409 0.024 ----- 0.033 RESID 70 (F): -0.733 0.257 -0.139 -0.982 -0.531 -0.584 RESID 71 (E): -2.153 -0.194 0.567 1.437 -0.884 -0.711 RESID 72 (A): 0.875 0.269 0.255 -0.527 0.812 0.488 RESID 73 (S): -2.484 -0.114 -0.653 0.239 -0.699 0.128 RESID 74 (I): 0.059 -0.733 0.072 2.792 0.742 0.147 RESID 75 (A): -0.246 -0.321 0.633 1.579 -2.388 -0.681 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 71 Average Difference: -0.175 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 77 Average Difference: -0.056 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 74 Average Difference: -0.165 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 73 Average Difference: -0.223 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 2.489 ppm Count: 67 Average Difference: -0.301 +/- 2.490 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 71 Average Difference: -0.087 +/- 0.484 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 107.827 1.832 RESID 2 (G): C 174.061 174.061 173.246 0.815 RESID 2 (G): CA 45.651 45.651 45.117 0.534 RESID 2 (G): H 8.539 8.539 7.975 0.564 RESID 3 (H): N 120.603 120.603 120.078 0.525 RESID 3 (H): HA 4.409 4.409 4.687 -0.278 RESID 3 (H): C 176.072 176.072 175.626 0.446 RESID 3 (H): CA 56.011 56.011 55.767 0.244 RESID 3 (H): CB 33.362 33.362 30.641 2.721 RESID 3 (H): H 8.030 8.030 8.535 -0.505 RESID 4 (M): N 124.310 124.310 122.975 1.335 RESID 4 (M): C 176.179 176.179 176.228 -0.049 RESID 4 (M): CA 61.071 61.071 56.697 4.374 RESID 4 (M): CB 38.720 38.720 32.792 5.928 RESID 4 (M): H 8.410 8.410 8.643 -0.233 RESID 5 (Q): HA 4.296 4.296 4.495 -0.199 RESID 5 (Q): C 174.687 174.687 174.920 -0.233 RESID 5 (Q): CA 56.218 56.218 55.025 1.193 RESID 5 (Q): CB 29.561 29.561 28.472 1.089 RESID 6 (V): N 120.095 120.095 118.626 1.469 RESID 6 (V): HA 4.347 4.347 4.415 -0.068 RESID 6 (V): C 174.807 174.807 173.970 0.837 RESID 6 (V): CA 61.418 61.418 59.468 1.950 RESID 6 (V): CB 34.320 34.320 34.641 -0.321 RESID 6 (V): H 7.942 7.942 8.044 -0.102 RESID 7 (A): N 130.230 130.230 125.923 4.307 RESID 7 (A): HA 4.635 4.635 4.743 -0.108 RESID 7 (A): C 174.913 174.913 175.976 -1.063 RESID 7 (A): CA 50.684 50.684 50.877 -0.193 RESID 7 (A): CB 21.637 21.637 21.212 0.425 RESID 7 (A): H 8.952 8.952 8.764 0.188 RESID 8 (T): N 114.219 114.219 114.628 -0.409 RESID 8 (T): HA 5.594 5.594 5.569 0.025 RESID 8 (T): C 174.846 174.846 173.890 0.956 RESID 8 (T): CA 61.524 61.524 59.106 2.418 RESID 8 (T): CB 71.228 71.228 71.314 -0.086 RESID 8 (T): H 8.211 8.211 8.243 -0.032 RESID 9 (S): N 121.231 121.231 117.673 3.558 RESID 9 (S): HA 5.049 5.049 5.625 -0.576 RESID 9 (S): C 172.023 172.023 172.995 -0.972 RESID 9 (S): CA 57.822 57.822 57.458 0.364 RESID 9 (S): CB 67.178 67.178 66.450 0.728 RESID 9 (S): H 9.329 9.329 8.768 0.561 RESID 10 (T): N 119.646 119.646 113.897 5.749 RESID 10 (T): HA 5.423 5.423 5.426 -0.003 RESID 10 (T): C 173.754 173.754 174.414 -0.660 RESID 10 (T): CA 61.591 61.591 60.220 1.371 RESID 10 (T): CB 70.230 70.230 70.014 0.215 RESID 10 (T): H 8.790 8.790 9.021 -0.231 RESID 11 (V): N 122.726 122.726 127.620 -4.894 RESID 11 (V): HA 4.688 4.688 4.943 -0.255 RESID 11 (V): C 174.940 174.940 175.309 -0.369 RESID 11 (V): CA 59.487 59.487 61.293 -1.806 RESID 11 (V): CB 35.207 35.207 33.519 1.688 RESID 11 (V): H 8.973 8.973 9.131 -0.158 RESID 12 (R): N 127.240 127.240 127.141 0.099 RESID 12 (R): HA 4.551 4.551 5.105 -0.554 RESID 12 (R): C 175.632 175.632 175.193 0.439 RESID 12 (R): CA 55.731 55.731 54.631 1.100 RESID 12 (R): CB 31.020 31.020 32.206 -1.186 RESID 12 (R): H 9.274 9.274 9.150 0.124 RESID 13 (I): N 123.234 123.234 122.106 1.128 RESID 13 (I): HA 4.741 4.741 4.711 0.030 RESID 13 (I): C 174.540 174.540 175.029 -0.489 RESID 13 (I): CA 60.978 60.978 60.339 0.639 RESID 13 (I): CB 41.487 41.487 40.867 0.620 RESID 13 (I): H 8.210 8.210 8.931 -0.721 RESID 14 (L): N 128.287 128.287 129.368 -1.081 RESID 14 (L): HA 4.765 4.765 4.718 0.047 RESID 14 (L): C 177.391 177.391 174.716 2.675 RESID 14 (L): CA 54.107 54.107 53.970 0.137 RESID 14 (L): CB 43.616 43.616 44.128 -0.512 RESID 14 (L): H 9.146 9.146 9.166 -0.020 RESID 15 (G): N 107.835 107.835 110.878 -3.043 RESID 15 (G): C 175.726 175.726 174.561 1.165 RESID 15 (G): CA 45.344 45.344 45.128 0.216 RESID 15 (G): H 8.515 8.515 7.935 0.580 RESID 16 (M): N 120.244 120.244 117.856 2.388 RESID 16 (M): HA 4.699 4.699 4.476 0.223 RESID 16 (M): C 177.404 177.404 177.147 0.257 RESID 16 (M): CA 57.116 57.116 57.190 -0.074 RESID 16 (M): CB 34.852 34.852 32.926 1.926 RESID 16 (M): H 8.925 8.925 8.935 -0.010 RESID 17 (T): C 174.700 174.700 174.405 0.295 RESID 17 (T): CA 62.736 62.736 60.395 2.341 RESID 17 (T): CB 64.427 64.427 70.004 -5.577 RESID 18 (C): N 120.513 120.513 124.272 -3.759 RESID 18 (C): HA 4.423 4.423 4.340 0.083 RESID 18 (C): C 177.431 177.431 177.048 0.383 RESID 18 (C): CA 55.507 55.507 60.466 -4.959 RESID 18 (C): CB 42.264 42.264 27.529 14.735 RESID 18 (C): H 8.691 8.691 8.859 -0.168 RESID 19 (Q): N 121.231 121.231 119.408 1.823 RESID 19 (Q): HA 4.338 4.338 3.857 0.481 RESID 19 (Q): C 175.832 175.832 177.961 -2.129 RESID 19 (Q): CA 56.583 56.583 59.513 -2.930 RESID 19 (Q): CB 30.678 30.678 28.352 2.326 RESID 19 (Q): H 8.342 8.342 7.892 0.450 RESID 20 (S): N 116.089 116.089 114.455 1.634 RESID 20 (S): HA 4.381 4.381 4.180 0.201 RESID 20 (S): C 177.004 177.004 176.156 0.848 RESID 20 (S): H 7.953 7.953 8.096 -0.143 RESID 21 (C): N 125.147 125.147 120.223 4.924 RESID 21 (C): HA 4.082 4.082 3.919 0.163 RESID 21 (C): C 177.004 177.004 176.560 0.444 RESID 21 (C): CA 63.162 63.162 60.548 2.614 RESID 21 (C): CB 28.854 28.854 25.476 3.378 RESID 21 (C): H 7.854 7.854 7.114 0.741 RESID 22 (V): N 118.062 118.062 122.605 -4.543 RESID 22 (V): HA 4.352 4.352 3.531 0.821 RESID 22 (V): C 177.178 177.178 178.081 -0.903 RESID 22 (V): CA 66.545 66.545 67.346 -0.801 RESID 22 (V): CB 31.730 31.730 31.262 0.468 RESID 22 (V): H 6.834 6.834 8.519 -1.685 RESID 23 (K): N 117.823 117.823 119.726 -1.903 RESID 23 (K): HA 4.082 4.082 4.125 -0.043 RESID 23 (K): C 178.456 178.456 179.553 -1.097 RESID 23 (K): CA 58.794 58.794 58.424 0.370 RESID 23 (K): CB 32.439 32.439 31.598 0.841 RESID 23 (K): H 7.936 7.936 7.788 0.148 RESID 24 (S): N 113.895 113.895 116.182 -2.287 RESID 24 (S): HA 4.068 4.068 4.199 -0.131 RESID 24 (S): C 177.364 177.364 176.744 0.620 RESID 24 (S): CA 62.017 62.017 62.071 -0.054 RESID 24 (S): CB 62.600 62.600 63.062 -0.462 RESID 24 (S): H 8.062 8.062 7.829 0.233 RESID 25 (I): N 122.845 122.845 122.970 -0.125 RESID 25 (I): HA 3.542 3.542 3.790 -0.248 RESID 25 (I): C 177.537 177.537 176.774 0.763 RESID 25 (I): CA 66.012 66.012 62.730 3.282 RESID 25 (I): CB 38.791 38.791 37.934 0.857 RESID 25 (I): H 7.888 7.888 7.884 0.004 RESID 26 (E): N 118.630 118.630 120.727 -2.097 RESID 26 (E): HA 3.628 3.628 3.924 -0.296 RESID 26 (E): C 180.041 180.041 178.776 1.265 RESID 26 (E): CA 61.178 61.178 59.702 1.476 RESID 26 (E): CB 29.601 29.601 29.306 0.295 RESID 26 (E): H 8.519 8.519 8.508 0.011 RESID 27 (D): N 119.676 119.676 119.715 -0.039 RESID 27 (D): HA 4.338 4.338 4.358 -0.020 RESID 27 (D): C 178.070 178.070 178.678 -0.608 RESID 27 (D): CA 57.529 57.529 57.406 0.123 RESID 27 (D): CB 40.423 40.423 40.889 -0.466 RESID 27 (D): H 8.973 8.973 8.088 0.885 RESID 28 (R): N 118.092 118.092 118.464 -0.372 RESID 28 (R): HA 4.181 4.181 4.088 0.093 RESID 28 (R): C 179.296 179.296 178.952 0.344 RESID 28 (R): CA 58.595 58.595 58.228 0.367 RESID 28 (R): CB 30.310 30.310 29.911 0.399 RESID 28 (R): H 7.630 7.630 7.385 0.245 RESID 29 (I): N 116.597 116.597 119.227 -2.630 RESID 29 (I): HA 3.947 3.947 3.728 0.219 RESID 29 (I): C 177.777 177.777 176.457 1.320 RESID 29 (I): CA 60.685 60.685 64.154 -3.469 RESID 29 (I): CB 35.278 35.278 38.060 -2.782 RESID 29 (I): H 8.427 8.427 7.723 0.704 RESID 30 (S): N 113.160 113.160 114.349 -1.189 RESID 30 (S): HA 4.049 4.049 4.189 -0.140 RESID 30 (S): C 173.941 173.941 175.791 -1.850 RESID 30 (S): CA 62.110 62.110 61.280 0.830 RESID 30 (S): CB 62.884 62.884 63.526 -0.642 RESID 30 (S): H 8.236 8.236 8.237 -0.001 RESID 31 (N): N 115.520 115.520 117.914 -2.394 RESID 31 (N): HA 4.774 4.774 4.561 0.213 RESID 31 (N): C 175.046 175.046 175.782 -0.736 RESID 31 (N): CA 53.547 53.547 54.705 -1.158 RESID 31 (N): CB 39.997 39.997 39.030 0.967 RESID 31 (N): H 6.919 6.919 7.716 -0.797 RESID 32 (L): N 122.666 122.666 121.096 1.570 RESID 32 (L): HA 4.336 4.336 4.316 0.020 RESID 32 (L): C 177.071 177.071 175.845 1.226 RESID 32 (L): CA 54.839 54.839 54.573 0.266 RESID 32 (L): CB 41.807 41.807 41.721 0.086 RESID 32 (L): H 7.620 7.620 7.253 0.367 RESID 33 (K): N 125.955 125.955 125.394 0.561 RESID 33 (K): HA 4.054 4.054 4.365 -0.311 RESID 33 (K): C 176.698 176.698 177.110 -0.412 RESID 33 (K): CA 57.982 57.982 56.309 1.673 RESID 33 (K): CB 31.942 31.942 32.926 -0.984 RESID 33 (K): H 8.451 8.451 8.395 0.056 RESID 34 (G): N 110.541 110.541 108.539 2.002 RESID 34 (G): C 173.381 173.381 173.298 0.083 RESID 34 (G): CA 45.544 45.544 44.600 0.944 RESID 34 (G): H 8.616 8.616 8.704 -0.088 RESID 35 (I): N 119.258 119.258 116.223 3.035 RESID 35 (I): HA 4.272 4.272 4.585 -0.313 RESID 35 (I): C 176.352 176.352 174.614 1.738 RESID 35 (I): CA 58.608 58.608 60.345 -1.737 RESID 35 (I): CB 35.029 35.029 39.228 -4.199 RESID 35 (I): H 7.580 7.580 7.491 0.089 RESID 36 (I): N 130.708 130.708 126.674 4.034 RESID 36 (I): HA 4.081 4.081 4.122 -0.041 RESID 36 (I): C 176.298 176.298 176.647 -0.349 RESID 36 (I): CA 61.791 61.791 63.498 -1.707 RESID 36 (I): CB 38.152 38.152 38.974 -0.822 RESID 36 (I): H 9.244 9.244 8.731 0.513 RESID 37 (S): N 111.336 111.336 111.972 -0.636 RESID 37 (S): HA 4.613 4.613 4.774 -0.161 RESID 37 (S): C 171.809 171.809 172.495 -0.686 RESID 37 (S): CA 57.636 57.636 58.008 -0.372 RESID 37 (S): CB 64.729 64.729 65.620 -0.891 RESID 37 (S): H 8.002 8.002 7.904 0.098 RESID 38 (M): N 123.742 123.742 120.257 3.485 RESID 38 (M): HA 5.006 5.006 5.160 -0.154 RESID 38 (M): C 172.755 172.755 175.245 -2.490 RESID 38 (M): CA 54.719 54.719 54.960 -0.241 RESID 38 (M): CB 35.562 35.562 37.125 -1.563 RESID 38 (M): H 8.651 8.651 8.570 0.081 RESID 39 (K): N 126.343 126.343 122.018 4.325 RESID 39 (K): HA 4.954 4.954 4.820 0.134 RESID 39 (K): C 175.872 175.872 174.534 1.338 RESID 39 (K): CA 53.907 53.907 55.320 -1.413 RESID 39 (K): CB 34.604 34.604 36.678 -2.074 RESID 39 (K): H 8.173 8.173 9.067 -0.894 RESID 40 (V): N 131.217 131.217 121.722 9.495 RESID 40 (V): HA 4.267 4.267 4.339 -0.072 RESID 40 (V): C 174.327 174.327 174.108 0.219 RESID 40 (V): CA 61.899 61.899 61.081 0.818 RESID 40 (V): CB 32.617 32.617 34.958 -2.341 RESID 40 (V): H 10.339 10.339 8.389 1.950 RESID 41 (S): N 121.440 121.440 125.118 -3.678 RESID 41 (S): HA 4.878 4.878 4.880 -0.003 RESID 41 (S): C 175.179 175.179 174.667 0.512 RESID 41 (S): CA 55.359 55.359 56.635 -1.276 RESID 41 (S): CB 63.381 63.381 63.224 0.157 RESID 41 (S): H 9.122 9.122 8.469 0.653 RESID 42 (L): N 131.575 131.575 127.485 4.090 RESID 42 (L): HA 4.805 4.805 3.887 0.918 RESID 42 (L): C 179.189 179.189 178.525 0.664 RESID 42 (L): CA 58.262 58.262 58.014 0.249 RESID 42 (L): CB 41.913 41.913 42.020 -0.107 RESID 42 (L): H 9.139 9.139 8.662 0.477 RESID 43 (E): N 117.524 117.524 118.374 -0.850 RESID 43 (E): HA 4.805 4.805 3.933 0.872 RESID 43 (E): C 178.456 178.456 177.974 0.482 RESID 43 (E): CA 59.926 59.926 58.570 1.356 RESID 43 (E): CB 29.317 29.317 29.490 -0.173 RESID 43 (E): H 9.041 9.041 8.434 0.607 RESID 44 (Q): N 113.278 113.278 117.186 -3.908 RESID 44 (Q): HA 4.336 4.336 4.158 0.178 RESID 44 (Q): C 176.765 176.765 177.114 -0.349 RESID 44 (Q): CA 55.545 55.545 56.591 -1.046 RESID 44 (Q): CB 29.601 29.601 28.975 0.626 RESID 44 (Q): H 7.651 7.651 8.036 -0.385 RESID 45 (G): N 110.453 110.453 108.219 2.234 RESID 45 (G): C 174.487 174.487 173.551 0.936 RESID 45 (G): CA 47.342 47.342 45.681 1.661 RESID 45 (G): H 7.884 7.884 8.114 -0.230 RESID 46 (S): N 111.130 111.130 113.436 -2.306 RESID 46 (S): HA 5.412 5.412 5.598 -0.186 RESID 46 (S): C 171.503 171.503 172.275 -0.772 RESID 46 (S): CA 56.544 56.544 56.506 0.038 RESID 46 (S): CB 66.327 66.327 66.663 -0.336 RESID 46 (S): H 7.807 7.807 7.563 0.244 RESID 47 (A): N 120.663 120.663 122.424 -1.761 RESID 47 (A): HA 5.295 5.295 4.865 0.430 RESID 47 (A): C 175.806 175.806 175.642 0.164 RESID 47 (A): CA 50.352 50.352 50.774 -0.422 RESID 47 (A): CB 24.951 24.951 22.372 2.579 RESID 47 (A): H 9.349 9.349 8.845 0.504 RESID 48 (T): N 117.344 117.344 120.420 -3.076 RESID 48 (T): HA 4.880 4.880 5.456 -0.576 RESID 48 (T): C 173.847 173.847 174.201 -0.354 RESID 48 (T): CA 62.163 62.163 61.777 0.386 RESID 48 (T): CB 69.698 69.698 69.671 0.027 RESID 48 (T): H 8.634 8.634 8.372 0.262 RESID 49 (V): N 129.782 129.782 120.986 8.796 RESID 49 (V): HA 4.858 4.858 5.041 -0.183 RESID 49 (V): C 173.208 173.208 173.488 -0.280 RESID 49 (V): CA 59.860 59.860 59.173 0.687 RESID 49 (V): CB 34.852 34.852 35.123 -0.271 RESID 49 (V): H 9.400 9.400 9.164 0.236 RESID 50 (K): N 128.107 128.107 124.752 3.355 RESID 50 (K): HA 5.924 5.924 5.415 0.509 RESID 50 (K): C 176.671 176.671 174.848 1.823 RESID 50 (K): CA 55.052 55.052 54.986 0.066 RESID 50 (K): CB 34.355 34.355 35.217 -0.862 RESID 50 (K): H 8.997 8.997 8.764 0.233 RESID 51 (Y): N 124.310 124.310 121.417 2.893 RESID 51 (Y): HA 5.551 5.551 4.829 0.722 RESID 51 (Y): C 171.343 171.343 172.905 -1.562 RESID 51 (Y): CA 55.492 55.492 56.358 -0.866 RESID 51 (Y): CB 41.452 41.452 40.383 1.069 RESID 51 (Y): H 9.478 9.478 8.779 0.699 RESID 52 (V): N 122.068 122.068 120.578 1.490 RESID 52 (V): HA 4.720 4.720 4.377 0.343 RESID 52 (V): C 176.045 176.045 175.908 0.137 RESID 52 (V): CA 59.580 59.580 60.136 -0.556 RESID 52 (V): CB 32.688 32.688 31.326 1.362 RESID 52 (V): H 8.702 8.702 8.175 0.527 RESID 53 (P): HA 4.367 4.367 4.828 -0.461 RESID 53 (P): C 177.111 177.111 178.863 -1.752 RESID 53 (P): CA 64.341 64.341 65.253 -0.912 RESID 53 (P): CB 31.940 31.940 32.109 -0.169 RESID 54 (S): N 109.924 109.924 113.193 -3.269 RESID 54 (S): HA 4.345 4.345 4.245 0.100 RESID 54 (S): C 174.580 174.580 176.288 -1.708 RESID 54 (S): CA 59.726 59.726 60.796 -1.070 RESID 54 (S): CB 62.635 62.635 62.953 -0.318 RESID 54 (S): H 7.898 7.898 8.225 -0.327 RESID 55 (V): N 121.919 121.919 120.319 1.600 RESID 55 (V): HA 4.123 4.123 3.879 0.244 RESID 55 (V): C 174.607 174.607 176.657 -2.050 RESID 55 (V): CA 63.721 63.721 64.531 -0.810 RESID 55 (V): CB 34.568 34.568 32.344 2.224 RESID 55 (V): H 8.163 8.163 7.531 0.632 RESID 56 (V): N 121.380 121.380 118.010 3.370 RESID 56 (V): HA 4.571 4.571 4.220 0.351 RESID 56 (V): C 170.477 170.477 174.564 -4.087 RESID 56 (V): CA 59.833 59.833 60.909 -1.076 RESID 56 (V): CB 35.420 35.420 33.367 2.053 RESID 56 (V): H 8.254 8.254 7.891 0.363 RESID 57 (C): N 121.201 121.201 125.000 -3.799 RESID 57 (C): HA 5.104 5.104 4.990 0.114 RESID 57 (C): C 176.591 176.591 176.445 0.146 RESID 57 (C): CA 55.625 55.625 57.133 -1.508 RESID 57 (C): CB 30.878 30.878 29.579 1.299 RESID 57 (C): H 7.885 7.885 8.804 -0.919 RESID 58 (L): N 125.028 125.028 124.328 0.700 RESID 58 (L): HA 3.628 3.628 4.151 -0.523 RESID 58 (L): C 179.335 179.335 179.557 -0.222 RESID 58 (L): CA 57.405 57.405 58.246 -0.841 RESID 58 (L): CB 41.308 41.308 41.801 -0.493 RESID 58 (L): H 8.555 8.555 8.686 -0.131 RESID 59 (Q): N 120.812 120.812 117.633 3.179 RESID 59 (Q): HA 3.969 3.969 4.022 -0.053 RESID 59 (Q): C 178.629 178.629 178.578 0.051 RESID 59 (Q): CA 59.753 59.753 59.165 0.588 RESID 59 (Q): CB 27.888 27.888 28.145 -0.257 RESID 59 (Q): H 9.081 9.081 8.617 0.464 RESID 60 (Q): N 120.513 120.513 119.855 0.658 RESID 60 (Q): HA 4.161 4.161 4.099 0.062 RESID 60 (Q): C 179.002 179.002 178.369 0.633 RESID 60 (Q): CA 58.887 58.887 58.651 0.236 RESID 60 (Q): CB 28.749 28.749 28.505 0.244 RESID 60 (Q): H 7.793 7.793 7.567 0.226 RESID 61 (V): N 119.886 119.886 119.804 0.082 RESID 61 (V): HA 3.294 3.294 3.963 -0.669 RESID 61 (V): C 177.564 177.564 178.359 -0.795 RESID 61 (V): CA 67.104 67.104 65.967 1.137 RESID 61 (V): CB 31.233 31.233 31.612 -0.379 RESID 61 (V): H 7.359 7.359 7.874 -0.515 RESID 62 (C): N 116.059 116.059 118.449 -2.390 RESID 62 (C): HA 3.804 3.804 4.062 -0.258 RESID 62 (C): C 177.630 177.630 176.697 0.933 RESID 62 (C): CA 64.667 64.667 63.052 1.615 RESID 62 (C): CB 26.513 26.513 26.351 0.162 RESID 62 (C): H 8.034 8.034 8.023 0.011 RESID 63 (H): N 121.440 121.440 120.218 1.222 RESID 63 (H): HA 4.423 4.423 4.154 0.269 RESID 63 (H): C 178.097 178.097 177.499 0.598 RESID 63 (H): CA 59.340 59.340 60.514 -1.174 RESID 63 (H): CB 30.381 30.381 29.929 0.452 RESID 63 (H): H 8.430 8.430 8.272 0.158 RESID 64 (Q): N 118.839 118.839 118.155 0.684 RESID 64 (Q): HA 4.027 4.027 4.030 -0.003 RESID 64 (Q): C 178.536 178.536 178.653 -0.117 RESID 64 (Q): CA 59.340 59.340 59.118 0.222 RESID 64 (Q): CB 28.110 28.110 28.705 -0.595 RESID 64 (Q): H 8.102 8.102 8.026 0.076 RESID 65 (I): N 119.228 119.228 119.704 -0.476 RESID 65 (I): HA 3.685 3.685 3.968 -0.283 RESID 65 (I): C 178.656 178.656 177.374 1.282 RESID 65 (I): CA 66.052 66.052 63.055 2.997 RESID 65 (I): CB 38.365 38.365 38.187 0.178 RESID 65 (I): H 7.858 7.858 7.482 0.376 RESID 66 (G): N 109.453 109.453 108.477 0.976 RESID 66 (G): C 178.643 178.643 175.625 3.018 RESID 66 (G): CA 47.102 47.102 47.423 -0.321 RESID 66 (G): H 8.379 8.379 8.413 -0.034 RESID 67 (D): N 123.114 123.114 120.262 2.852 RESID 67 (D): HA 4.464 4.464 4.373 0.091 RESID 67 (D): C 177.497 177.497 177.548 -0.051 RESID 67 (D): CA 56.557 56.557 55.910 0.647 RESID 67 (D): CB 41.097 41.097 40.327 0.770 RESID 67 (D): H 8.091 8.091 7.721 0.370 RESID 68 (M): N 115.939 115.939 117.002 -1.063 RESID 68 (M): HA 4.297 4.297 4.313 -0.016 RESID 68 (M): C 175.739 175.739 176.942 -1.203 RESID 68 (M): CA 56.490 56.490 55.914 0.576 RESID 68 (M): CB 34.355 34.355 33.485 0.870 RESID 68 (M): H 7.576 7.576 7.553 0.023 RESID 69 (G): N 104.775 104.775 105.014 -0.239 RESID 69 (G): C 173.328 173.328 173.822 -0.494 RESID 69 (G): CA 44.785 44.785 44.283 0.502 RESID 69 (G): H 7.880 7.880 7.443 0.437 RESID 70 (F): N 118.809 118.809 121.231 -2.422 RESID 70 (F): HA 4.912 4.912 4.772 0.140 RESID 70 (F): C 173.768 173.768 174.435 -0.667 RESID 70 (F): CA 56.158 56.158 56.904 -0.746 RESID 70 (F): CB 40.636 40.636 41.302 -0.666 RESID 70 (F): H 6.905 6.905 7.467 -0.562 RESID 71 (E): N 119.497 119.497 120.888 -1.391 RESID 71 (E): HA 4.581 4.581 4.689 -0.108 RESID 71 (E): C 174.993 174.993 174.542 0.451 RESID 71 (E): CA 56.212 56.212 55.183 1.029 RESID 71 (E): CB 31.375 31.375 31.669 -0.294 RESID 71 (E): H 8.081 8.081 8.312 -0.231 RESID 72 (A): N 129.662 129.662 125.224 4.438 RESID 72 (A): HA 5.835 5.835 5.396 0.439 RESID 72 (A): C 176.179 176.179 176.054 0.125 RESID 72 (A): CA 49.992 49.992 51.019 -1.027 RESID 72 (A): CB 22.964 22.964 22.366 0.598 RESID 72 (A): H 8.925 8.925 8.381 0.544 RESID 73 (S): N 114.042 114.042 116.065 -2.023 RESID 73 (S): HA 4.716 4.716 4.945 -0.229 RESID 73 (S): C 172.675 172.675 173.698 -1.023 RESID 73 (S): CA 57.156 57.156 56.998 0.158 RESID 73 (S): CB 65.581 65.581 66.351 -0.770 RESID 73 (S): H 8.794 8.794 8.857 -0.063 RESID 74 (I): N 122.487 122.487 122.580 -0.093 RESID 74 (I): HA 3.976 3.976 4.183 -0.207 RESID 74 (I): C 176.045 176.045 175.380 0.665 RESID 74 (I): CA 62.576 62.576 61.018 1.558 RESID 74 (I): CB 38.471 38.471 38.223 0.248 RESID 74 (I): H 8.813 8.813 8.628 0.185 RESID 75 (A): N 131.516 131.516 130.011 1.505 RESID 75 (A): HA 4.464 4.464 4.815 -0.351 RESID 75 (A): C 176.045 176.045 175.546 0.499 RESID 75 (A): CA 52.229 52.229 50.234 1.995 RESID 75 (A): CB 19.842 19.842 22.241 -2.399 RESID 75 (A): H 8.400 8.400 8.920 -0.520 N HA C CA CB H RESID 3 (H): 0.525 -0.278 0.446 0.244 2.721 -0.505 RESID 4 (M): 1.335 ----- -0.049 4.374 5.928 -0.233 RESID 5 (Q): ----- -0.199 -0.233 1.193 1.089 ----- RESID 6 (V): 1.469 -0.068 0.837 1.950 -0.321 -0.102 RESID 7 (A): 4.307 -0.108 -1.063 -0.193 0.425 0.188 RESID 8 (T): -0.409 0.025 0.956 2.418 -0.086 -0.032 RESID 9 (S): 3.558 -0.576 -0.972 0.364 0.728 0.561 RESID 10 (T): 5.749 -0.003 -0.660 1.371 0.215 -0.231 RESID 11 (V): -4.894 -0.255 -0.369 -1.806 1.688 -0.158 RESID 12 (R): 0.099 -0.554 0.439 1.100 -1.186 0.124 RESID 13 (I): 1.128 0.030 -0.489 0.639 0.620 -0.721 RESID 14 (L): -1.081 0.047 2.675 0.137 -0.512 -0.020 RESID 15 (G): -3.043 ----- 1.165 0.216 ----- 0.580 RESID 16 (M): 2.388 0.223 0.257 -0.074 1.926 -0.010 RESID 17 (T): ----- ----- 0.295 2.341 -5.577 ----- RESID 18 (C): -3.759 0.083 0.383 -4.959 14.735 -0.168 RESID 19 (Q): 1.823 0.481 -2.129 -2.930 2.326 0.450 RESID 20 (S): 1.634 0.201 0.848 ----- ----- -0.143 RESID 21 (C): 4.924 0.163 0.444 2.614 3.378 0.741 RESID 22 (V): -4.543 0.821 -0.903 -0.801 0.468 -1.685 RESID 23 (K): -1.903 -0.043 -1.097 0.370 0.841 0.148 RESID 24 (S): -2.287 -0.131 0.620 -0.054 -0.462 0.233 RESID 25 (I): -0.125 -0.248 0.763 3.282 0.857 0.004 RESID 26 (E): -2.097 -0.296 1.265 1.476 0.295 0.011 RESID 27 (D): -0.039 -0.020 -0.608 0.123 -0.466 0.885 RESID 28 (R): -0.372 0.093 0.344 0.367 0.399 0.245 RESID 29 (I): -2.630 0.219 1.320 -3.469 -2.782 0.704 RESID 30 (S): -1.189 -0.140 -1.850 0.830 -0.642 -0.001 RESID 31 (N): -2.394 0.213 -0.736 -1.158 0.967 -0.797 RESID 32 (L): 1.570 0.020 1.226 0.266 0.086 0.367 RESID 33 (K): 0.561 -0.311 -0.412 1.673 -0.984 0.056 RESID 34 (G): 2.002 ----- 0.083 0.944 ----- -0.088 RESID 35 (I): 3.035 -0.313 1.738 -1.737 -4.199 0.089 RESID 36 (I): 4.034 -0.041 -0.349 -1.707 -0.822 0.513 RESID 37 (S): -0.636 -0.161 -0.686 -0.372 -0.891 0.098 RESID 38 (M): 3.485 -0.154 -2.490 -0.241 -1.563 0.081 RESID 39 (K): 4.325 0.134 1.338 -1.413 -2.074 -0.894 RESID 40 (V): 9.495 -0.072 0.219 0.818 -2.341 1.950 RESID 41 (S): -3.678 -0.003 0.512 -1.276 0.157 0.653 RESID 42 (L): 4.090 0.918 0.664 0.249 -0.107 0.477 RESID 43 (E): -0.850 0.872 0.482 1.356 -0.173 0.607 RESID 44 (Q): -3.908 0.178 -0.349 -1.046 0.626 -0.385 RESID 45 (G): 2.234 ----- 0.936 1.661 ----- -0.230 RESID 46 (S): -2.306 -0.186 -0.772 0.038 -0.336 0.244 RESID 47 (A): -1.761 0.430 0.164 -0.422 2.579 0.504 RESID 48 (T): -3.076 -0.576 -0.354 0.386 0.027 0.262 RESID 49 (V): 8.796 -0.183 -0.280 0.687 -0.271 0.236 RESID 50 (K): 3.355 0.509 1.823 0.066 -0.862 0.233 RESID 51 (Y): 2.893 0.722 -1.562 -0.866 1.069 0.699 RESID 52 (V): 1.490 0.343 0.137 -0.556 1.362 0.527 RESID 53 (P): ----- -0.461 -1.752 -0.912 -0.169 ----- RESID 54 (S): -3.269 0.100 -1.708 -1.070 -0.318 -0.327 RESID 55 (V): 1.600 0.244 -2.050 -0.810 2.224 0.632 RESID 56 (V): 3.370 0.351 -4.087 -1.076 2.053 0.363 RESID 57 (C): -3.799 0.114 0.146 -1.508 1.299 -0.919 RESID 58 (L): 0.700 -0.523 -0.222 -0.841 -0.493 -0.131 RESID 59 (Q): 3.179 -0.053 0.051 0.588 -0.257 0.464 RESID 60 (Q): 0.658 0.062 0.633 0.236 0.244 0.226 RESID 61 (V): 0.082 -0.669 -0.795 1.137 -0.379 -0.515 RESID 62 (C): -2.390 -0.258 0.933 1.615 0.162 0.011 RESID 63 (H): 1.222 0.269 0.598 -1.174 0.452 0.158 RESID 64 (Q): 0.684 -0.003 -0.117 0.222 -0.595 0.076 RESID 65 (I): -0.476 -0.283 1.282 2.997 0.178 0.376 RESID 66 (G): 0.976 ----- 3.018 -0.321 ----- -0.034 RESID 67 (D): 2.852 0.091 -0.051 0.647 0.770 0.370 RESID 68 (M): -1.063 -0.016 -1.203 0.576 0.870 0.023 RESID 69 (G): -0.239 ----- -0.494 0.502 ----- 0.437 RESID 70 (F): -2.422 0.140 -0.667 -0.746 -0.666 -0.562 RESID 71 (E): -1.391 -0.108 0.451 1.029 -0.294 -0.231 RESID 72 (A): 4.438 0.439 0.125 -1.027 0.598 0.544 RESID 73 (S): -2.023 -0.229 -1.023 0.158 -0.770 -0.063 RESID 74 (I): -0.093 -0.207 0.665 1.558 0.248 0.185 RESID 75 (A): 1.505 -0.351 0.499 1.995 -2.399 -0.520 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 71 Average Difference: -0.553 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 77 Average Difference: -0.032 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 74 Average Difference: 0.013 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 73 Average Difference: -0.175 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 2.424 ppm Count: 67 Average Difference: -0.323 +/- 2.421 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 71 Average Difference: -0.101 +/- 0.506 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 108.815 0.844 RESID 2 (G): C 174.061 174.061 173.876 0.185 RESID 2 (G): CA 45.651 45.651 44.880 0.771 RESID 2 (G): H 8.539 8.539 8.209 0.330 RESID 3 (H): N 120.603 120.603 122.751 -2.148 RESID 3 (H): HA 4.409 4.409 4.663 -0.254 RESID 3 (H): C 176.072 176.072 174.484 1.588 RESID 3 (H): CA 56.011 56.011 55.961 0.050 RESID 3 (H): CB 33.362 33.362 30.570 2.792 RESID 3 (H): H 8.030 8.030 8.541 -0.511 RESID 4 (M): N 124.310 124.310 124.322 -0.012 RESID 4 (M): C 176.179 176.179 175.207 0.972 RESID 4 (M): CA 61.071 61.071 55.113 5.958 RESID 4 (M): CB 38.720 38.720 34.948 3.772 RESID 4 (M): H 8.410 8.410 8.598 -0.188 RESID 5 (Q): HA 4.296 4.296 4.664 -0.368 RESID 5 (Q): C 174.687 174.687 175.391 -0.704 RESID 5 (Q): CA 56.218 56.218 55.552 0.666 RESID 5 (Q): CB 29.561 29.561 28.249 1.312 RESID 6 (V): N 120.095 120.095 118.747 1.348 RESID 6 (V): HA 4.347 4.347 4.512 -0.165 RESID 6 (V): C 174.807 174.807 174.380 0.427 RESID 6 (V): CA 61.418 61.418 60.252 1.167 RESID 6 (V): CB 34.320 34.320 34.612 -0.292 RESID 6 (V): H 7.942 7.942 7.902 0.040 RESID 7 (A): N 130.230 130.230 127.733 2.497 RESID 7 (A): HA 4.635 4.635 4.929 -0.294 RESID 7 (A): C 174.913 174.913 175.786 -0.873 RESID 7 (A): CA 50.684 50.684 51.405 -0.721 RESID 7 (A): CB 21.637 21.637 22.059 -0.422 RESID 7 (A): H 8.952 8.952 8.343 0.609 RESID 8 (T): N 114.219 114.219 112.829 1.390 RESID 8 (T): HA 5.594 5.594 5.496 0.098 RESID 8 (T): C 174.846 174.846 173.356 1.490 RESID 8 (T): CA 61.524 61.524 59.205 2.319 RESID 8 (T): CB 71.228 71.228 71.920 -0.692 RESID 8 (T): H 8.211 8.211 8.218 -0.007 RESID 9 (S): N 121.231 121.231 116.330 4.901 RESID 9 (S): HA 5.049 5.049 5.192 -0.143 RESID 9 (S): C 172.023 172.023 172.921 -0.898 RESID 9 (S): CA 57.822 57.822 57.650 0.172 RESID 9 (S): CB 67.178 67.178 66.344 0.834 RESID 9 (S): H 9.329 9.329 8.813 0.516 RESID 10 (T): N 119.646 119.646 113.374 6.272 RESID 10 (T): HA 5.423 5.423 5.440 -0.017 RESID 10 (T): C 173.754 173.754 172.982 0.772 RESID 10 (T): CA 61.591 61.591 60.385 1.206 RESID 10 (T): CB 70.230 70.230 71.405 -1.175 RESID 10 (T): H 8.790 8.790 8.982 -0.192 RESID 11 (V): N 122.726 122.726 124.316 -1.590 RESID 11 (V): HA 4.688 4.688 5.337 -0.649 RESID 11 (V): C 174.940 174.940 173.867 1.073 RESID 11 (V): CA 59.487 59.487 59.055 0.432 RESID 11 (V): CB 35.207 35.207 35.322 -0.115 RESID 11 (V): H 8.973 8.973 9.209 -0.236 RESID 12 (R): N 127.240 127.240 128.522 -1.282 RESID 12 (R): HA 4.551 4.551 4.518 0.033 RESID 12 (R): C 175.632 175.632 175.322 0.310 RESID 12 (R): CA 55.731 55.731 55.309 0.422 RESID 12 (R): CB 31.020 31.020 31.176 -0.156 RESID 12 (R): H 9.274 9.274 8.770 0.504 RESID 13 (I): N 123.234 123.234 118.387 4.847 RESID 13 (I): HA 4.741 4.741 4.864 -0.123 RESID 13 (I): C 174.540 174.540 174.345 0.195 RESID 13 (I): CA 60.978 60.978 59.694 1.284 RESID 13 (I): CB 41.487 41.487 39.747 1.740 RESID 13 (I): H 8.210 8.210 8.693 -0.483 RESID 14 (L): N 128.287 128.287 129.219 -0.932 RESID 14 (L): HA 4.765 4.765 4.789 -0.024 RESID 14 (L): C 177.391 177.391 174.838 2.553 RESID 14 (L): CA 54.107 54.107 54.270 -0.163 RESID 14 (L): CB 43.616 43.616 45.028 -1.412 RESID 14 (L): H 9.146 9.146 8.970 0.176 RESID 15 (G): N 107.835 107.835 109.949 -2.114 RESID 15 (G): C 175.726 175.726 174.391 1.335 RESID 15 (G): CA 45.344 45.344 45.505 -0.161 RESID 15 (G): H 8.515 8.515 8.052 0.463 RESID 16 (M): N 120.244 120.244 119.027 1.217 RESID 16 (M): HA 4.699 4.699 4.386 0.313 RESID 16 (M): C 177.404 177.404 176.916 0.488 RESID 16 (M): CA 57.116 57.116 57.917 -0.801 RESID 16 (M): CB 34.852 34.852 33.004 1.848 RESID 16 (M): H 8.925 8.925 8.731 0.194 RESID 17 (T): C 174.700 174.700 175.072 -0.372 RESID 17 (T): CA 62.736 62.736 60.315 2.421 RESID 17 (T): CB 64.427 64.427 69.856 -5.429 RESID 18 (C): N 120.513 120.513 125.500 -4.987 RESID 18 (C): HA 4.423 4.423 4.235 0.188 RESID 18 (C): C 177.431 177.431 176.434 0.997 RESID 18 (C): CA 55.507 55.507 60.463 -4.956 RESID 18 (C): CB 42.264 42.264 27.555 14.709 RESID 18 (C): H 8.691 8.691 9.016 -0.325 RESID 19 (Q): N 121.231 121.231 121.201 0.030 RESID 19 (Q): HA 4.338 4.338 3.950 0.388 RESID 19 (Q): C 175.832 175.832 177.762 -1.930 RESID 19 (Q): CA 56.583 56.583 58.988 -2.405 RESID 19 (Q): CB 30.678 30.678 28.199 2.479 RESID 19 (Q): H 8.342 8.342 8.307 0.035 RESID 20 (S): N 116.089 116.089 115.614 0.475 RESID 20 (S): HA 4.381 4.381 4.212 0.169 RESID 20 (S): C 177.004 177.004 176.363 0.641 RESID 20 (S): H 7.953 7.953 8.380 -0.427 RESID 21 (C): N 125.147 125.147 119.069 6.078 RESID 21 (C): HA 4.082 4.082 3.721 0.361 RESID 21 (C): C 177.004 177.004 176.581 0.423 RESID 21 (C): CA 63.162 63.162 59.718 3.444 RESID 21 (C): CB 28.854 28.854 25.645 3.209 RESID 21 (C): H 7.854 7.854 7.252 0.602 RESID 22 (V): N 118.062 118.062 122.872 -4.810 RESID 22 (V): HA 4.352 4.352 3.414 0.938 RESID 22 (V): C 177.178 177.178 177.951 -0.773 RESID 22 (V): CA 66.545 66.545 66.828 -0.283 RESID 22 (V): CB 31.730 31.730 31.359 0.371 RESID 22 (V): H 6.834 6.834 7.735 -0.901 RESID 23 (K): N 117.823 117.823 119.964 -2.141 RESID 23 (K): HA 4.082 4.082 3.934 0.148 RESID 23 (K): C 178.456 178.456 179.261 -0.805 RESID 23 (K): CA 58.794 58.794 60.160 -1.366 RESID 23 (K): CB 32.439 32.439 32.131 0.308 RESID 23 (K): H 7.936 7.936 8.456 -0.520 RESID 24 (S): N 113.895 113.895 115.515 -1.620 RESID 24 (S): HA 4.068 4.068 4.206 -0.138 RESID 24 (S): C 177.364 177.364 176.686 0.678 RESID 24 (S): CA 62.017 62.017 62.272 -0.255 RESID 24 (S): CB 62.600 62.600 63.088 -0.488 RESID 24 (S): H 8.062 8.062 7.834 0.228 RESID 25 (I): N 122.845 122.845 118.159 4.686 RESID 25 (I): HA 3.542 3.542 3.994 -0.452 RESID 25 (I): C 177.537 177.537 177.234 0.303 RESID 25 (I): CA 66.012 66.012 64.104 1.908 RESID 25 (I): CB 38.791 38.791 37.697 1.094 RESID 25 (I): H 7.888 7.888 7.811 0.077 RESID 26 (E): N 118.630 118.630 122.957 -4.327 RESID 26 (E): HA 3.628 3.628 3.944 -0.316 RESID 26 (E): C 180.041 180.041 178.771 1.270 RESID 26 (E): CA 61.178 61.178 59.691 1.486 RESID 26 (E): CB 29.601 29.601 29.670 -0.069 RESID 26 (E): H 8.519 8.519 8.678 -0.159 RESID 27 (D): N 119.676 119.676 119.654 0.022 RESID 27 (D): HA 4.338 4.338 4.397 -0.059 RESID 27 (D): C 178.070 178.070 178.760 -0.690 RESID 27 (D): CA 57.529 57.529 57.364 0.166 RESID 27 (D): CB 40.423 40.423 41.005 -0.582 RESID 27 (D): H 8.973 8.973 7.909 1.064 RESID 28 (R): N 118.092 118.092 118.831 -0.739 RESID 28 (R): HA 4.181 4.181 4.117 0.064 RESID 28 (R): C 179.296 179.296 179.073 0.223 RESID 28 (R): CA 58.595 58.595 59.083 -0.488 RESID 28 (R): CB 30.310 30.310 30.478 -0.168 RESID 28 (R): H 7.630 7.630 7.364 0.266 RESID 29 (I): N 116.597 116.597 119.992 -3.395 RESID 29 (I): HA 3.947 3.947 3.782 0.165 RESID 29 (I): C 177.777 177.777 178.216 -0.439 RESID 29 (I): CA 60.685 60.685 65.100 -4.415 RESID 29 (I): CB 35.278 35.278 37.902 -2.624 RESID 29 (I): H 8.427 8.427 8.577 -0.150 RESID 30 (S): N 113.160 113.160 116.105 -2.945 RESID 30 (S): HA 4.049 4.049 4.228 -0.179 RESID 30 (S): C 173.941 173.941 175.835 -1.894 RESID 30 (S): CA 62.110 62.110 61.575 0.534 RESID 30 (S): CB 62.884 62.884 63.123 -0.240 RESID 30 (S): H 8.236 8.236 8.272 -0.036 RESID 31 (N): N 115.520 115.520 118.835 -3.315 RESID 31 (N): HA 4.774 4.774 4.642 0.132 RESID 31 (N): C 175.046 175.046 175.783 -0.737 RESID 31 (N): CA 53.547 53.547 53.972 -0.425 RESID 31 (N): CB 39.997 39.997 38.979 1.018 RESID 31 (N): H 6.919 6.919 7.642 -0.723 RESID 32 (L): N 122.666 122.666 120.951 1.715 RESID 32 (L): HA 4.336 4.336 4.381 -0.045 RESID 32 (L): C 177.071 177.071 176.566 0.505 RESID 32 (L): CA 54.839 54.839 54.718 0.121 RESID 32 (L): CB 41.807 41.807 42.898 -1.091 RESID 32 (L): H 7.620 7.620 7.350 0.270 RESID 33 (K): N 125.955 125.955 121.898 4.057 RESID 33 (K): HA 4.054 4.054 4.269 -0.215 RESID 33 (K): C 176.698 176.698 177.190 -0.492 RESID 33 (K): CA 57.982 57.982 56.836 1.146 RESID 33 (K): CB 31.942 31.942 32.969 -1.027 RESID 33 (K): H 8.451 8.451 8.614 -0.163 RESID 34 (G): N 110.541 110.541 112.842 -2.301 RESID 34 (G): C 173.381 173.381 172.704 0.677 RESID 34 (G): CA 45.544 45.544 44.500 1.044 RESID 34 (G): H 8.616 8.616 8.710 -0.094 RESID 35 (I): N 119.258 119.258 119.983 -0.725 RESID 35 (I): HA 4.272 4.272 3.860 0.412 RESID 35 (I): C 176.352 176.352 175.049 1.303 RESID 35 (I): CA 58.608 58.608 61.112 -2.504 RESID 35 (I): CB 35.029 35.029 38.231 -3.202 RESID 35 (I): H 7.580 7.580 7.196 0.384 RESID 36 (I): N 130.708 130.708 129.536 1.172 RESID 36 (I): HA 4.081 4.081 4.143 -0.062 RESID 36 (I): C 176.298 176.298 176.189 0.109 RESID 36 (I): CA 61.791 61.791 62.739 -0.948 RESID 36 (I): CB 38.152 38.152 39.052 -0.900 RESID 36 (I): H 9.244 9.244 8.444 0.800 RESID 37 (S): N 111.336 111.336 112.002 -0.666 RESID 37 (S): HA 4.613 4.613 4.817 -0.204 RESID 37 (S): C 171.809 171.809 172.426 -0.617 RESID 37 (S): CA 57.636 57.636 57.738 -0.102 RESID 37 (S): CB 64.729 64.729 65.347 -0.618 RESID 37 (S): H 8.002 8.002 7.919 0.083 RESID 38 (M): N 123.742 123.742 115.970 7.772 RESID 38 (M): HA 5.006 5.006 5.482 -0.476 RESID 38 (M): C 172.755 172.755 174.083 -1.328 RESID 38 (M): CA 54.719 54.719 54.740 -0.021 RESID 38 (M): CB 35.562 35.562 37.596 -2.034 RESID 38 (M): H 8.651 8.651 8.404 0.247 RESID 39 (K): N 126.343 126.343 121.474 4.869 RESID 39 (K): HA 4.954 4.954 4.732 0.222 RESID 39 (K): C 175.872 175.872 173.896 1.976 RESID 39 (K): CA 53.907 53.907 55.328 -1.421 RESID 39 (K): CB 34.604 34.604 36.712 -2.108 RESID 39 (K): H 8.173 8.173 9.104 -0.931 RESID 40 (V): N 131.217 131.217 124.872 6.345 RESID 40 (V): HA 4.267 4.267 4.232 0.035 RESID 40 (V): C 174.327 174.327 174.757 -0.430 RESID 40 (V): CA 61.899 61.899 61.925 -0.026 RESID 40 (V): CB 32.617 32.617 33.219 -0.603 RESID 40 (V): H 10.339 10.339 8.456 1.883 RESID 41 (S): N 121.440 121.440 122.112 -0.672 RESID 41 (S): HA 4.878 4.878 4.766 0.112 RESID 41 (S): C 175.179 175.179 174.737 0.442 RESID 41 (S): CA 55.359 55.359 56.340 -0.981 RESID 41 (S): CB 63.381 63.381 63.227 0.154 RESID 41 (S): H 9.122 9.122 8.829 0.293 RESID 42 (L): N 131.575 131.575 129.687 1.888 RESID 42 (L): HA 4.805 4.805 4.107 0.698 RESID 42 (L): C 179.189 179.189 178.500 0.689 RESID 42 (L): CA 58.262 58.262 57.182 1.080 RESID 42 (L): CB 41.913 41.913 41.888 0.025 RESID 42 (L): H 9.139 9.139 8.696 0.443 RESID 43 (E): N 117.524 117.524 118.516 -0.992 RESID 43 (E): HA 4.805 4.805 4.140 0.665 RESID 43 (E): C 178.456 178.456 177.964 0.492 RESID 43 (E): CA 59.926 59.926 58.579 1.347 RESID 43 (E): CB 29.317 29.317 29.411 -0.094 RESID 43 (E): H 9.041 9.041 8.292 0.749 RESID 44 (Q): N 113.278 113.278 115.646 -2.368 RESID 44 (Q): HA 4.336 4.336 4.408 -0.072 RESID 44 (Q): C 176.765 176.765 176.586 0.179 RESID 44 (Q): CA 55.545 55.545 55.663 -0.118 RESID 44 (Q): CB 29.601 29.601 29.847 -0.246 RESID 44 (Q): H 7.651 7.651 7.718 -0.067 RESID 45 (G): N 110.453 110.453 109.060 1.393 RESID 45 (G): C 174.487 174.487 173.558 0.929 RESID 45 (G): CA 47.342 47.342 45.835 1.507 RESID 45 (G): H 7.884 7.884 7.979 -0.095 RESID 46 (S): N 111.130 111.130 115.130 -4.000 RESID 46 (S): HA 5.412 5.412 5.373 0.039 RESID 46 (S): C 171.503 171.503 172.229 -0.726 RESID 46 (S): CA 56.544 56.544 56.954 -0.410 RESID 46 (S): CB 66.327 66.327 67.134 -0.807 RESID 46 (S): H 7.807 7.807 7.700 0.107 RESID 47 (A): N 120.663 120.663 123.682 -3.019 RESID 47 (A): HA 5.295 5.295 5.109 0.186 RESID 47 (A): C 175.806 175.806 175.829 -0.023 RESID 47 (A): CA 50.352 50.352 50.171 0.181 RESID 47 (A): CB 24.951 24.951 22.282 2.669 RESID 47 (A): H 9.349 9.349 9.184 0.165 RESID 48 (T): N 117.344 117.344 119.131 -1.787 RESID 48 (T): HA 4.880 4.880 5.359 -0.479 RESID 48 (T): C 173.847 173.847 173.241 0.606 RESID 48 (T): CA 62.163 62.163 61.783 0.380 RESID 48 (T): CB 69.698 69.698 70.496 -0.798 RESID 48 (T): H 8.634 8.634 9.028 -0.394 RESID 49 (V): N 129.782 129.782 126.217 3.565 RESID 49 (V): HA 4.858 4.858 4.727 0.131 RESID 49 (V): C 173.208 173.208 173.034 0.174 RESID 49 (V): CA 59.860 59.860 59.572 0.288 RESID 49 (V): CB 34.852 34.852 35.105 -0.253 RESID 49 (V): H 9.400 9.400 9.251 0.149 RESID 50 (K): N 128.107 128.107 129.211 -1.104 RESID 50 (K): HA 5.924 5.924 5.150 0.774 RESID 50 (K): C 176.671 176.671 174.510 2.161 RESID 50 (K): CA 55.052 55.052 55.041 0.011 RESID 50 (K): CB 34.355 34.355 34.139 0.216 RESID 50 (K): H 8.997 8.997 9.032 -0.035 RESID 51 (Y): N 124.310 124.310 126.224 -1.914 RESID 51 (Y): HA 5.551 5.551 5.073 0.478 RESID 51 (Y): C 171.343 171.343 173.490 -2.147 RESID 51 (Y): CA 55.492 55.492 56.830 -1.337 RESID 51 (Y): CB 41.452 41.452 43.869 -2.417 RESID 51 (Y): H 9.478 9.478 9.114 0.364 RESID 52 (V): N 122.068 122.068 122.322 -0.254 RESID 52 (V): HA 4.720 4.720 4.498 0.222 RESID 52 (V): C 176.045 176.045 174.101 1.944 RESID 52 (V): CA 59.580 59.580 59.519 0.061 RESID 52 (V): CB 32.688 32.688 31.662 1.026 RESID 52 (V): H 8.702 8.702 7.807 0.895 RESID 53 (P): HA 4.367 4.367 4.742 -0.375 RESID 53 (P): C 177.111 177.111 178.199 -1.088 RESID 53 (P): CA 64.341 64.341 65.047 -0.706 RESID 53 (P): CB 31.940 31.940 32.105 -0.165 RESID 54 (S): N 109.924 109.924 113.170 -3.246 RESID 54 (S): HA 4.345 4.345 4.252 0.093 RESID 54 (S): C 174.580 174.580 175.794 -1.214 RESID 54 (S): CA 59.726 59.726 60.713 -0.987 RESID 54 (S): CB 62.635 62.635 62.752 -0.117 RESID 54 (S): H 7.898 7.898 8.447 -0.549 RESID 55 (V): N 121.919 121.919 120.069 1.850 RESID 55 (V): HA 4.123 4.123 3.894 0.229 RESID 55 (V): C 174.607 174.607 176.047 -1.440 RESID 55 (V): CA 63.721 63.721 64.985 -1.264 RESID 55 (V): CB 34.568 34.568 32.643 1.925 RESID 55 (V): H 8.163 8.163 7.627 0.536 RESID 56 (V): N 121.380 121.380 115.760 5.620 RESID 56 (V): HA 4.571 4.571 4.425 0.146 RESID 56 (V): C 170.477 170.477 173.830 -3.353 RESID 56 (V): CA 59.833 59.833 60.396 -0.563 RESID 56 (V): CB 35.420 35.420 35.547 -0.127 RESID 56 (V): H 8.254 8.254 7.768 0.486 RESID 57 (C): N 121.201 121.201 123.880 -2.679 RESID 57 (C): HA 5.104 5.104 4.548 0.556 RESID 57 (C): C 176.591 176.591 175.923 0.668 RESID 57 (C): CA 55.625 55.625 58.124 -2.499 RESID 57 (C): CB 30.878 30.878 27.723 3.155 RESID 57 (C): H 7.885 7.885 8.483 -0.598 RESID 58 (L): N 125.028 125.028 123.382 1.646 RESID 58 (L): HA 3.628 3.628 3.896 -0.268 RESID 58 (L): C 179.335 179.335 178.216 1.119 RESID 58 (L): CA 57.405 57.405 56.633 0.772 RESID 58 (L): CB 41.308 41.308 41.250 0.058 RESID 58 (L): H 8.555 8.555 8.621 -0.066 RESID 59 (Q): N 120.812 120.812 118.810 2.002 RESID 59 (Q): HA 3.969 3.969 3.748 0.221 RESID 59 (Q): C 178.629 178.629 178.175 0.454 RESID 59 (Q): CA 59.753 59.753 58.890 0.863 RESID 59 (Q): CB 27.888 27.888 27.991 -0.103 RESID 59 (Q): H 9.081 9.081 8.531 0.550 RESID 60 (Q): N 120.513 120.513 117.888 2.625 RESID 60 (Q): HA 4.161 4.161 4.150 0.011 RESID 60 (Q): C 179.002 179.002 178.457 0.545 RESID 60 (Q): CA 58.887 58.887 58.449 0.438 RESID 60 (Q): CB 28.749 28.749 28.227 0.523 RESID 60 (Q): H 7.793 7.793 7.595 0.198 RESID 61 (V): N 119.886 119.886 120.437 -0.551 RESID 61 (V): HA 3.294 3.294 4.026 -0.732 RESID 61 (V): C 177.564 177.564 178.504 -0.940 RESID 61 (V): CA 67.104 67.104 66.175 0.929 RESID 61 (V): CB 31.233 31.233 31.085 0.148 RESID 61 (V): H 7.359 7.359 7.226 0.133 RESID 62 (C): N 116.059 116.059 119.704 -3.645 RESID 62 (C): HA 3.804 3.804 3.951 -0.147 RESID 62 (C): C 177.630 177.630 176.466 1.164 RESID 62 (C): CA 64.667 64.667 62.506 2.161 RESID 62 (C): CB 26.513 26.513 26.261 0.252 RESID 62 (C): H 8.034 8.034 7.584 0.450 RESID 63 (H): N 121.440 121.440 118.463 2.977 RESID 63 (H): HA 4.423 4.423 4.164 0.259 RESID 63 (H): C 178.097 178.097 177.900 0.197 RESID 63 (H): CA 59.340 59.340 59.047 0.293 RESID 63 (H): CB 30.381 30.381 29.746 0.635 RESID 63 (H): H 8.430 8.430 7.798 0.632 RESID 64 (Q): N 118.839 118.839 119.191 -0.352 RESID 64 (Q): HA 4.027 4.027 4.027 0.000 RESID 64 (Q): C 178.536 178.536 178.523 0.013 RESID 64 (Q): CA 59.340 59.340 59.150 0.190 RESID 64 (Q): CB 28.110 28.110 28.723 -0.613 RESID 64 (Q): H 8.102 8.102 8.054 0.048 RESID 65 (I): N 119.228 119.228 120.053 -0.825 RESID 65 (I): HA 3.685 3.685 3.931 -0.246 RESID 65 (I): C 178.656 178.656 177.517 1.139 RESID 65 (I): CA 66.052 66.052 63.678 2.374 RESID 65 (I): CB 38.365 38.365 38.109 0.256 RESID 65 (I): H 7.858 7.858 7.558 0.300 RESID 66 (G): N 109.453 109.453 107.837 1.616 RESID 66 (G): C 178.643 178.643 176.306 2.337 RESID 66 (G): CA 47.102 47.102 47.372 -0.270 RESID 66 (G): H 8.379 8.379 8.165 0.214 RESID 67 (D): N 123.114 123.114 121.933 1.181 RESID 67 (D): HA 4.464 4.464 4.434 0.030 RESID 67 (D): C 177.497 177.497 177.864 -0.367 RESID 67 (D): CA 56.557 56.557 56.848 -0.291 RESID 67 (D): CB 41.097 41.097 40.997 0.100 RESID 67 (D): H 8.091 8.091 8.411 -0.320 RESID 68 (M): N 115.939 115.939 115.857 0.082 RESID 68 (M): HA 4.297 4.297 4.572 -0.275 RESID 68 (M): C 175.739 175.739 176.731 -0.992 RESID 68 (M): CA 56.490 56.490 54.657 1.833 RESID 68 (M): CB 34.355 34.355 32.671 1.684 RESID 68 (M): H 7.576 7.576 7.491 0.085 RESID 69 (G): N 104.775 104.775 106.473 -1.698 RESID 69 (G): C 173.328 173.328 174.051 -0.723 RESID 69 (G): CA 44.785 44.785 45.139 -0.354 RESID 69 (G): H 7.880 7.880 7.843 0.037 RESID 70 (F): N 118.809 118.809 119.746 -0.937 RESID 70 (F): HA 4.912 4.912 4.741 0.171 RESID 70 (F): C 173.768 173.768 174.877 -1.109 RESID 70 (F): CA 56.158 56.158 56.997 -0.839 RESID 70 (F): CB 40.636 40.636 41.311 -0.675 RESID 70 (F): H 6.905 6.905 7.709 -0.804 RESID 71 (E): N 119.497 119.497 122.120 -2.623 RESID 71 (E): HA 4.581 4.581 4.530 0.051 RESID 71 (E): C 174.993 174.993 174.964 0.029 RESID 71 (E): CA 56.212 56.212 56.400 -0.188 RESID 71 (E): CB 31.375 31.375 31.428 -0.053 RESID 71 (E): H 8.081 8.081 8.334 -0.253 RESID 72 (A): N 129.662 129.662 126.267 3.395 RESID 72 (A): HA 5.835 5.835 5.395 0.440 RESID 72 (A): C 176.179 176.179 176.252 -0.073 RESID 72 (A): CA 49.992 49.992 50.920 -0.928 RESID 72 (A): CB 22.964 22.964 22.533 0.431 RESID 72 (A): H 8.925 8.925 8.374 0.551 RESID 73 (S): N 114.042 114.042 116.383 -2.341 RESID 73 (S): HA 4.716 4.716 4.850 -0.134 RESID 73 (S): C 172.675 172.675 173.072 -0.397 RESID 73 (S): CA 57.156 57.156 57.746 -0.590 RESID 73 (S): CB 65.581 65.581 66.202 -0.621 RESID 73 (S): H 8.794 8.794 8.277 0.517 RESID 74 (I): N 122.487 122.487 125.018 -2.531 RESID 74 (I): HA 3.976 3.976 4.789 -0.813 RESID 74 (I): C 176.045 176.045 175.407 0.638 RESID 74 (I): CA 62.576 62.576 60.599 1.977 RESID 74 (I): CB 38.471 38.471 38.925 -0.454 RESID 74 (I): H 8.813 8.813 8.727 0.086 RESID 75 (A): N 131.516 131.516 131.375 0.141 RESID 75 (A): HA 4.464 4.464 4.864 -0.400 RESID 75 (A): C 176.045 176.045 175.180 0.865 RESID 75 (A): CA 52.229 52.229 51.164 1.065 RESID 75 (A): CB 19.842 19.842 22.405 -2.563 RESID 75 (A): H 8.400 8.400 9.119 -0.719 N HA C CA CB H RESID 3 (H): -2.148 -0.254 1.588 0.050 2.792 -0.511 RESID 4 (M): -0.012 ----- 0.972 5.958 3.772 -0.188 RESID 5 (Q): ----- -0.368 -0.704 0.666 1.312 ----- RESID 6 (V): 1.348 -0.165 0.427 1.167 -0.292 0.040 RESID 7 (A): 2.497 -0.294 -0.873 -0.721 -0.422 0.609 RESID 8 (T): 1.390 0.098 1.490 2.319 -0.692 -0.007 RESID 9 (S): 4.901 -0.143 -0.898 0.172 0.834 0.516 RESID 10 (T): 6.272 -0.017 0.772 1.206 -1.175 -0.192 RESID 11 (V): -1.590 -0.649 1.073 0.432 -0.115 -0.236 RESID 12 (R): -1.282 0.033 0.310 0.422 -0.156 0.504 RESID 13 (I): 4.847 -0.123 0.195 1.284 1.740 -0.483 RESID 14 (L): -0.932 -0.024 2.553 -0.163 -1.412 0.176 RESID 15 (G): -2.114 ----- 1.335 -0.161 ----- 0.463 RESID 16 (M): 1.217 0.313 0.488 -0.801 1.848 0.194 RESID 17 (T): ----- ----- -0.372 2.421 -5.429 ----- RESID 18 (C): -4.987 0.188 0.997 -4.956 14.709 -0.325 RESID 19 (Q): 0.030 0.388 -1.930 -2.405 2.479 0.035 RESID 20 (S): 0.475 0.169 0.641 ----- ----- -0.427 RESID 21 (C): 6.078 0.361 0.423 3.444 3.209 0.602 RESID 22 (V): -4.810 0.938 -0.773 -0.283 0.371 -0.901 RESID 23 (K): -2.141 0.148 -0.805 -1.366 0.308 -0.520 RESID 24 (S): -1.620 -0.138 0.678 -0.255 -0.488 0.228 RESID 25 (I): 4.686 -0.452 0.303 1.908 1.094 0.077 RESID 26 (E): -4.327 -0.316 1.270 1.486 -0.069 -0.159 RESID 27 (D): 0.022 -0.059 -0.690 0.166 -0.582 1.064 RESID 28 (R): -0.739 0.064 0.223 -0.488 -0.168 0.266 RESID 29 (I): -3.395 0.165 -0.439 -4.415 -2.624 -0.150 RESID 30 (S): -2.945 -0.179 -1.894 0.534 -0.240 -0.036 RESID 31 (N): -3.315 0.132 -0.737 -0.425 1.018 -0.723 RESID 32 (L): 1.715 -0.045 0.505 0.121 -1.091 0.270 RESID 33 (K): 4.057 -0.215 -0.492 1.146 -1.027 -0.163 RESID 34 (G): -2.301 ----- 0.677 1.044 ----- -0.094 RESID 35 (I): -0.725 0.412 1.303 -2.504 -3.202 0.384 RESID 36 (I): 1.172 -0.062 0.109 -0.948 -0.900 0.800 RESID 37 (S): -0.666 -0.204 -0.617 -0.102 -0.618 0.083 RESID 38 (M): 7.772 -0.476 -1.328 -0.021 -2.034 0.247 RESID 39 (K): 4.869 0.222 1.976 -1.421 -2.108 -0.931 RESID 40 (V): 6.345 0.035 -0.430 -0.026 -0.603 1.883 RESID 41 (S): -0.672 0.112 0.442 -0.981 0.154 0.293 RESID 42 (L): 1.888 0.698 0.689 1.080 0.025 0.443 RESID 43 (E): -0.992 0.665 0.492 1.347 -0.094 0.749 RESID 44 (Q): -2.368 -0.072 0.179 -0.118 -0.246 -0.067 RESID 45 (G): 1.393 ----- 0.929 1.507 ----- -0.095 RESID 46 (S): -4.000 0.039 -0.726 -0.410 -0.807 0.107 RESID 47 (A): -3.019 0.186 -0.023 0.181 2.669 0.165 RESID 48 (T): -1.787 -0.479 0.606 0.380 -0.798 -0.394 RESID 49 (V): 3.565 0.131 0.174 0.288 -0.253 0.149 RESID 50 (K): -1.104 0.774 2.161 0.011 0.216 -0.035 RESID 51 (Y): -1.914 0.478 -2.147 -1.337 -2.417 0.364 RESID 52 (V): -0.254 0.222 1.944 0.061 1.026 0.895 RESID 53 (P): ----- -0.375 -1.088 -0.706 -0.165 ----- RESID 54 (S): -3.246 0.093 -1.214 -0.987 -0.117 -0.549 RESID 55 (V): 1.850 0.229 -1.440 -1.264 1.925 0.536 RESID 56 (V): 5.620 0.146 -3.353 -0.563 -0.127 0.486 RESID 57 (C): -2.679 0.556 0.668 -2.499 3.155 -0.598 RESID 58 (L): 1.646 -0.268 1.119 0.772 0.058 -0.066 RESID 59 (Q): 2.002 0.221 0.454 0.863 -0.103 0.550 RESID 60 (Q): 2.625 0.011 0.545 0.438 0.523 0.198 RESID 61 (V): -0.551 -0.732 -0.940 0.929 0.148 0.133 RESID 62 (C): -3.645 -0.147 1.164 2.161 0.252 0.450 RESID 63 (H): 2.977 0.259 0.197 0.293 0.635 0.632 RESID 64 (Q): -0.352 0.000 0.013 0.190 -0.613 0.048 RESID 65 (I): -0.825 -0.246 1.139 2.374 0.256 0.300 RESID 66 (G): 1.616 ----- 2.337 -0.270 ----- 0.214 RESID 67 (D): 1.181 0.030 -0.367 -0.291 0.100 -0.320 RESID 68 (M): 0.082 -0.275 -0.992 1.833 1.684 0.085 RESID 69 (G): -1.698 ----- -0.723 -0.354 ----- 0.037 RESID 70 (F): -0.937 0.171 -1.109 -0.839 -0.675 -0.804 RESID 71 (E): -2.623 0.051 0.029 -0.188 -0.053 -0.253 RESID 72 (A): 3.395 0.440 -0.073 -0.928 0.431 0.551 RESID 73 (S): -2.341 -0.134 -0.397 -0.590 -0.621 0.517 RESID 74 (I): -2.531 -0.813 0.638 1.977 -0.454 0.086 RESID 75 (A): 0.141 -0.400 0.865 1.065 -2.563 -0.719 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 71 Average Difference: -0.182 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 77 Average Difference: -0.044 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 74 Average Difference: -0.131 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.558 ppm Count: 73 Average Difference: -0.146 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 2.353 ppm Count: 67 Average Difference: -0.197 +/- 2.363 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 71 Average Difference: -0.096 +/- 0.484 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 109.486 0.173 RESID 2 (G): C 174.061 174.061 175.344 -1.283 RESID 2 (G): CA 45.651 45.651 46.892 -1.241 RESID 2 (G): H 8.539 8.539 8.945 -0.406 RESID 3 (H): N 120.603 120.603 117.365 3.238 RESID 3 (H): HA 4.409 4.409 4.634 -0.225 RESID 3 (H): C 176.072 176.072 174.045 2.027 RESID 3 (H): CA 56.011 56.011 54.234 1.776 RESID 3 (H): CB 33.362 33.362 30.558 2.804 RESID 3 (H): H 8.030 8.030 7.515 0.515 RESID 4 (M): N 124.310 124.310 121.023 3.287 RESID 4 (M): C 176.179 176.179 175.344 0.835 RESID 4 (M): CA 61.071 61.071 54.180 6.891 RESID 4 (M): CB 38.720 38.720 32.021 6.699 RESID 4 (M): H 8.410 8.410 8.573 -0.163 RESID 5 (Q): HA 4.296 4.296 4.061 0.235 RESID 5 (Q): C 174.687 174.687 174.438 0.249 RESID 5 (Q): CA 56.218 56.218 57.026 -0.808 RESID 5 (Q): CB 29.561 29.561 27.450 2.111 RESID 6 (V): N 120.095 120.095 116.560 3.535 RESID 6 (V): HA 4.347 4.347 4.350 -0.003 RESID 6 (V): C 174.807 174.807 173.371 1.436 RESID 6 (V): CA 61.418 61.418 60.189 1.229 RESID 6 (V): CB 34.320 34.320 34.591 -0.271 RESID 6 (V): H 7.942 7.942 7.451 0.491 RESID 7 (A): N 130.230 130.230 131.152 -0.922 RESID 7 (A): HA 4.635 4.635 4.618 0.017 RESID 7 (A): C 174.913 174.913 175.577 -0.664 RESID 7 (A): CA 50.684 50.684 51.033 -0.349 RESID 7 (A): CB 21.637 21.637 21.491 0.145 RESID 7 (A): H 8.952 8.952 8.818 0.134 RESID 8 (T): N 114.219 114.219 113.443 0.776 RESID 8 (T): HA 5.594 5.594 5.689 -0.095 RESID 8 (T): C 174.846 174.846 173.897 0.949 RESID 8 (T): CA 61.524 61.524 59.615 1.909 RESID 8 (T): CB 71.228 71.228 70.811 0.417 RESID 8 (T): H 8.211 8.211 8.211 -0.000 RESID 9 (S): N 121.231 121.231 119.292 1.939 RESID 9 (S): HA 5.049 5.049 5.080 -0.031 RESID 9 (S): C 172.023 172.023 172.434 -0.411 RESID 9 (S): CA 57.822 57.822 57.787 0.035 RESID 9 (S): CB 67.178 67.178 64.629 2.549 RESID 9 (S): H 9.329 9.329 8.530 0.799 RESID 10 (T): N 119.646 119.646 116.201 3.445 RESID 10 (T): HA 5.423 5.423 5.265 0.158 RESID 10 (T): C 173.754 173.754 173.095 0.659 RESID 10 (T): CA 61.591 61.591 60.469 1.121 RESID 10 (T): CB 70.230 70.230 70.629 -0.399 RESID 10 (T): H 8.790 8.790 8.622 0.168 RESID 11 (V): N 122.726 122.726 125.211 -2.485 RESID 11 (V): HA 4.688 4.688 5.108 -0.420 RESID 11 (V): C 174.940 174.940 174.073 0.867 RESID 11 (V): CA 59.487 59.487 59.579 -0.092 RESID 11 (V): CB 35.207 35.207 35.382 -0.175 RESID 11 (V): H 8.973 8.973 9.219 -0.246 RESID 12 (R): N 127.240 127.240 128.864 -1.624 RESID 12 (R): HA 4.551 4.551 4.657 -0.106 RESID 12 (R): C 175.632 175.632 174.967 0.665 RESID 12 (R): CA 55.731 55.731 55.120 0.611 RESID 12 (R): CB 31.020 31.020 31.146 -0.126 RESID 12 (R): H 9.274 9.274 9.132 0.142 RESID 13 (I): N 123.234 123.234 118.883 4.351 RESID 13 (I): HA 4.741 4.741 4.617 0.124 RESID 13 (I): C 174.540 174.540 174.420 0.120 RESID 13 (I): CA 60.978 60.978 60.029 0.949 RESID 13 (I): CB 41.487 41.487 39.565 1.922 RESID 13 (I): H 8.210 8.210 7.820 0.390 RESID 14 (L): N 128.287 128.287 129.067 -0.780 RESID 14 (L): HA 4.765 4.765 4.847 -0.082 RESID 14 (L): C 177.391 177.391 174.612 2.779 RESID 14 (L): CA 54.107 54.107 54.314 -0.207 RESID 14 (L): CB 43.616 43.616 46.015 -2.399 RESID 14 (L): H 9.146 9.146 8.898 0.248 RESID 15 (G): N 107.835 107.835 111.489 -3.654 RESID 15 (G): C 175.726 175.726 174.135 1.591 RESID 15 (G): CA 45.344 45.344 45.427 -0.083 RESID 15 (G): H 8.515 8.515 8.174 0.341 RESID 16 (M): N 120.244 120.244 118.350 1.894 RESID 16 (M): HA 4.699 4.699 4.447 0.252 RESID 16 (M): C 177.404 177.404 176.621 0.783 RESID 16 (M): CA 57.116 57.116 56.451 0.665 RESID 16 (M): CB 34.852 34.852 32.235 2.617 RESID 16 (M): H 8.925 8.925 8.687 0.238 RESID 17 (T): C 174.700 174.700 174.534 0.166 RESID 17 (T): CA 62.736 62.736 60.914 1.822 RESID 17 (T): CB 64.427 64.427 70.093 -5.666 RESID 18 (C): N 120.513 120.513 126.218 -5.705 RESID 18 (C): HA 4.423 4.423 4.210 0.213 RESID 18 (C): C 177.431 177.431 176.905 0.526 RESID 18 (C): CA 55.507 55.507 61.935 -6.428 RESID 18 (C): CB 42.264 42.264 27.460 14.804 RESID 18 (C): H 8.691 8.691 9.104 -0.413 RESID 19 (Q): N 121.231 121.231 120.667 0.564 RESID 19 (Q): HA 4.338 4.338 4.103 0.235 RESID 19 (Q): C 175.832 175.832 177.696 -1.864 RESID 19 (Q): CA 56.583 56.583 58.786 -2.203 RESID 19 (Q): CB 30.678 30.678 27.833 2.845 RESID 19 (Q): H 8.342 8.342 8.596 -0.254 RESID 20 (S): N 116.089 116.089 115.781 0.308 RESID 20 (S): HA 4.381 4.381 4.075 0.306 RESID 20 (S): C 177.004 177.004 176.079 0.925 RESID 20 (S): H 7.953 7.953 8.419 -0.466 RESID 21 (C): N 125.147 125.147 119.431 5.716 RESID 21 (C): HA 4.082 4.082 3.432 0.650 RESID 21 (C): C 177.004 177.004 176.260 0.744 RESID 21 (C): CA 63.162 63.162 60.787 2.375 RESID 21 (C): CB 28.854 28.854 25.216 3.638 RESID 21 (C): H 7.854 7.854 7.340 0.514 RESID 22 (V): N 118.062 118.062 122.754 -4.692 RESID 22 (V): HA 4.352 4.352 3.464 0.888 RESID 22 (V): C 177.178 177.178 177.983 -0.805 RESID 22 (V): CA 66.545 66.545 66.757 -0.212 RESID 22 (V): CB 31.730 31.730 31.260 0.470 RESID 22 (V): H 6.834 6.834 7.818 -0.984 RESID 23 (K): N 117.823 117.823 120.272 -2.449 RESID 23 (K): HA 4.082 4.082 3.901 0.181 RESID 23 (K): C 178.456 178.456 178.914 -0.458 RESID 23 (K): CA 58.794 58.794 60.026 -1.232 RESID 23 (K): CB 32.439 32.439 32.264 0.175 RESID 23 (K): H 7.936 7.936 8.367 -0.431 RESID 24 (S): N 113.895 113.895 115.753 -1.858 RESID 24 (S): HA 4.068 4.068 4.178 -0.110 RESID 24 (S): C 177.364 177.364 176.793 0.571 RESID 24 (S): CA 62.017 62.017 62.183 -0.166 RESID 24 (S): CB 62.600 62.600 62.779 -0.179 RESID 24 (S): H 8.062 8.062 8.216 -0.154 RESID 25 (I): N 122.845 122.845 123.008 -0.163 RESID 25 (I): HA 3.542 3.542 3.779 -0.237 RESID 25 (I): C 177.537 177.537 176.906 0.631 RESID 25 (I): CA 66.012 66.012 64.287 1.725 RESID 25 (I): CB 38.791 38.791 37.926 0.865 RESID 25 (I): H 7.888 7.888 8.005 -0.117 RESID 26 (E): N 118.630 118.630 121.590 -2.960 RESID 26 (E): HA 3.628 3.628 3.963 -0.335 RESID 26 (E): C 180.041 180.041 178.476 1.565 RESID 26 (E): CA 61.178 61.178 59.650 1.528 RESID 26 (E): CB 29.601 29.601 29.068 0.533 RESID 26 (E): H 8.519 8.519 8.480 0.039 RESID 27 (D): N 119.676 119.676 119.888 -0.212 RESID 27 (D): HA 4.338 4.338 4.348 -0.010 RESID 27 (D): C 178.070 178.070 178.340 -0.270 RESID 27 (D): CA 57.529 57.529 57.748 -0.219 RESID 27 (D): CB 40.423 40.423 40.955 -0.532 RESID 27 (D): H 8.973 8.973 8.390 0.583 RESID 28 (R): N 118.092 118.092 119.382 -1.290 RESID 28 (R): HA 4.181 4.181 4.095 0.086 RESID 28 (R): C 179.296 179.296 178.956 0.340 RESID 28 (R): CA 58.595 58.595 59.176 -0.581 RESID 28 (R): CB 30.310 30.310 30.308 0.002 RESID 28 (R): H 7.630 7.630 7.658 -0.028 RESID 29 (I): N 116.597 116.597 119.171 -2.574 RESID 29 (I): HA 3.947 3.947 3.691 0.256 RESID 29 (I): C 177.777 177.777 177.927 -0.150 RESID 29 (I): CA 60.685 60.685 64.615 -3.930 RESID 29 (I): CB 35.278 35.278 37.795 -2.517 RESID 29 (I): H 8.427 8.427 8.418 0.010 RESID 30 (S): N 113.160 113.160 115.128 -1.968 RESID 30 (S): HA 4.049 4.049 4.193 -0.144 RESID 30 (S): C 173.941 173.941 175.620 -1.679 RESID 30 (S): CA 62.110 62.110 61.467 0.643 RESID 30 (S): CB 62.884 62.884 63.191 -0.307 RESID 30 (S): H 8.236 8.236 8.305 -0.069 RESID 31 (N): N 115.520 115.520 117.012 -1.492 RESID 31 (N): HA 4.774 4.774 4.621 0.153 RESID 31 (N): C 175.046 175.046 175.300 -0.254 RESID 31 (N): CA 53.547 53.547 54.312 -0.765 RESID 31 (N): CB 39.997 39.997 38.846 1.151 RESID 31 (N): H 6.919 6.919 7.852 -0.933 RESID 32 (L): N 122.666 122.666 120.426 2.240 RESID 32 (L): HA 4.336 4.336 4.417 -0.081 RESID 32 (L): C 177.071 177.071 176.193 0.878 RESID 32 (L): CA 54.839 54.839 54.004 0.835 RESID 32 (L): CB 41.807 41.807 43.573 -1.766 RESID 32 (L): H 7.620 7.620 7.138 0.482 RESID 33 (K): N 125.955 125.955 122.778 3.177 RESID 33 (K): HA 4.054 4.054 4.289 -0.235 RESID 33 (K): C 176.698 176.698 177.105 -0.407 RESID 33 (K): CA 57.982 57.982 57.138 0.844 RESID 33 (K): CB 31.942 31.942 32.916 -0.974 RESID 33 (K): H 8.451 8.451 8.558 -0.107 RESID 34 (G): N 110.541 110.541 108.743 1.798 RESID 34 (G): C 173.381 173.381 174.271 -0.890 RESID 34 (G): CA 45.544 45.544 44.663 0.881 RESID 34 (G): H 8.616 8.616 8.569 0.047 RESID 35 (I): N 119.258 119.258 121.174 -1.916 RESID 35 (I): HA 4.272 4.272 4.335 -0.063 RESID 35 (I): C 176.352 176.352 174.710 1.642 RESID 35 (I): CA 58.608 58.608 62.262 -3.654 RESID 35 (I): CB 35.029 35.029 37.988 -2.959 RESID 35 (I): H 7.580 7.580 7.773 -0.193 RESID 36 (I): N 130.708 130.708 129.621 1.087 RESID 36 (I): HA 4.081 4.081 4.378 -0.297 RESID 36 (I): C 176.298 176.298 176.275 0.023 RESID 36 (I): CA 61.791 61.791 61.645 0.146 RESID 36 (I): CB 38.152 38.152 38.354 -0.202 RESID 36 (I): H 9.244 9.244 8.450 0.794 RESID 37 (S): N 111.336 111.336 112.329 -0.993 RESID 37 (S): HA 4.613 4.613 4.779 -0.166 RESID 37 (S): C 171.809 171.809 172.105 -0.296 RESID 37 (S): CA 57.636 57.636 57.973 -0.337 RESID 37 (S): CB 64.729 64.729 66.183 -1.454 RESID 37 (S): H 8.002 8.002 7.689 0.313 RESID 38 (M): N 123.742 123.742 117.116 6.626 RESID 38 (M): HA 5.006 5.006 5.174 -0.168 RESID 38 (M): C 172.755 172.755 174.368 -1.613 RESID 38 (M): CA 54.719 54.719 54.581 0.138 RESID 38 (M): CB 35.562 35.562 37.297 -1.735 RESID 38 (M): H 8.651 8.651 8.176 0.475 RESID 39 (K): N 126.343 126.343 122.764 3.579 RESID 39 (K): HA 4.954 4.954 4.700 0.254 RESID 39 (K): C 175.872 175.872 174.140 1.732 RESID 39 (K): CA 53.907 53.907 55.315 -1.408 RESID 39 (K): CB 34.604 34.604 34.819 -0.215 RESID 39 (K): H 8.173 8.173 8.974 -0.801 RESID 40 (V): N 131.217 131.217 127.584 3.633 RESID 40 (V): HA 4.267 4.267 4.385 -0.118 RESID 40 (V): C 174.327 174.327 174.458 -0.131 RESID 40 (V): CA 61.899 61.899 60.690 1.209 RESID 40 (V): CB 32.617 32.617 33.017 -0.400 RESID 40 (V): H 10.339 10.339 8.656 1.683 RESID 41 (S): N 121.440 121.440 124.542 -3.102 RESID 41 (S): HA 4.878 4.878 4.885 -0.007 RESID 41 (S): C 175.179 175.179 174.391 0.788 RESID 41 (S): CA 55.359 55.359 56.577 -1.218 RESID 41 (S): CB 63.381 63.381 65.082 -1.701 RESID 41 (S): H 9.122 9.122 8.065 1.057 RESID 42 (L): N 131.575 131.575 127.007 4.568 RESID 42 (L): HA 4.805 4.805 3.966 0.839 RESID 42 (L): C 179.189 179.189 178.590 0.599 RESID 42 (L): CA 58.262 58.262 57.843 0.419 RESID 42 (L): CB 41.913 41.913 42.065 -0.152 RESID 42 (L): H 9.139 9.139 8.842 0.297 RESID 43 (E): N 117.524 117.524 118.649 -1.125 RESID 43 (E): HA 4.805 4.805 4.008 0.797 RESID 43 (E): C 178.456 178.456 178.621 -0.165 RESID 43 (E): CA 59.926 59.926 58.730 1.196 RESID 43 (E): CB 29.317 29.317 29.260 0.057 RESID 43 (E): H 9.041 9.041 8.196 0.845 RESID 44 (Q): N 113.278 113.278 117.656 -4.378 RESID 44 (Q): HA 4.336 4.336 4.182 0.154 RESID 44 (Q): C 176.765 176.765 177.264 -0.499 RESID 44 (Q): CA 55.545 55.545 56.763 -1.218 RESID 44 (Q): CB 29.601 29.601 29.067 0.534 RESID 44 (Q): H 7.651 7.651 8.012 -0.361 RESID 45 (G): N 110.453 110.453 108.221 2.232 RESID 45 (G): C 174.487 174.487 173.529 0.958 RESID 45 (G): CA 47.342 47.342 45.799 1.543 RESID 45 (G): H 7.884 7.884 8.052 -0.168 RESID 46 (S): N 111.130 111.130 113.028 -1.898 RESID 46 (S): HA 5.412 5.412 4.984 0.428 RESID 46 (S): C 171.503 171.503 171.996 -0.493 RESID 46 (S): CA 56.544 56.544 57.437 -0.893 RESID 46 (S): CB 66.327 66.327 66.178 0.149 RESID 46 (S): H 7.807 7.807 7.380 0.427 RESID 47 (A): N 120.663 120.663 121.785 -1.122 RESID 47 (A): HA 5.295 5.295 5.312 -0.017 RESID 47 (A): C 175.806 175.806 176.422 -0.616 RESID 47 (A): CA 50.352 50.352 50.250 0.102 RESID 47 (A): CB 24.951 24.951 22.227 2.724 RESID 47 (A): H 9.349 9.349 9.018 0.331 RESID 48 (T): N 117.344 117.344 121.281 -3.937 RESID 48 (T): HA 4.880 4.880 5.035 -0.155 RESID 48 (T): C 173.847 173.847 174.374 -0.527 RESID 48 (T): CA 62.163 62.163 62.169 -0.006 RESID 48 (T): CB 69.698 69.698 69.224 0.474 RESID 48 (T): H 8.634 8.634 9.056 -0.422 RESID 49 (V): N 129.782 129.782 120.760 9.022 RESID 49 (V): HA 4.858 4.858 4.457 0.401 RESID 49 (V): C 173.208 173.208 173.556 -0.348 RESID 49 (V): CA 59.860 59.860 59.776 0.084 RESID 49 (V): CB 34.852 34.852 33.719 1.133 RESID 49 (V): H 9.400 9.400 9.342 0.058 RESID 50 (K): N 128.107 128.107 125.580 2.527 RESID 50 (K): HA 5.924 5.924 5.083 0.841 RESID 50 (K): C 176.671 176.671 174.269 2.402 RESID 50 (K): CA 55.052 55.052 54.781 0.271 RESID 50 (K): CB 34.355 34.355 34.735 -0.380 RESID 50 (K): H 8.997 8.997 7.933 1.064 RESID 51 (Y): N 124.310 124.310 123.793 0.517 RESID 51 (Y): HA 5.551 5.551 4.848 0.703 RESID 51 (Y): C 171.343 171.343 174.796 -3.453 RESID 51 (Y): CA 55.492 55.492 56.403 -0.911 RESID 51 (Y): CB 41.452 41.452 43.147 -1.694 RESID 51 (Y): H 9.478 9.478 8.733 0.745 RESID 52 (V): N 122.068 122.068 121.907 0.161 RESID 52 (V): HA 4.720 4.720 4.571 0.149 RESID 52 (V): C 176.045 176.045 175.625 0.420 RESID 52 (V): CA 59.580 59.580 60.468 -0.888 RESID 52 (V): CB 32.688 32.688 31.570 1.118 RESID 52 (V): H 8.702 8.702 8.413 0.289 RESID 53 (P): HA 4.367 4.367 4.756 -0.389 RESID 53 (P): C 177.111 177.111 177.398 -0.287 RESID 53 (P): CA 64.341 64.341 64.879 -0.538 RESID 53 (P): CB 31.940 31.940 31.916 0.024 RESID 54 (S): N 109.924 109.924 112.878 -2.954 RESID 54 (S): HA 4.345 4.345 4.330 0.015 RESID 54 (S): C 174.580 174.580 175.481 -0.901 RESID 54 (S): CA 59.726 59.726 60.681 -0.955 RESID 54 (S): CB 62.635 62.635 63.234 -0.599 RESID 54 (S): H 7.898 7.898 8.180 -0.282 RESID 55 (V): N 121.919 121.919 119.704 2.215 RESID 55 (V): HA 4.123 4.123 4.096 0.027 RESID 55 (V): C 174.607 174.607 176.764 -2.157 RESID 55 (V): CA 63.721 63.721 63.611 0.110 RESID 55 (V): CB 34.568 34.568 33.148 1.421 RESID 55 (V): H 8.163 8.163 7.696 0.467 RESID 56 (V): N 121.380 121.380 111.578 9.802 RESID 56 (V): HA 4.571 4.571 5.121 -0.550 RESID 56 (V): C 170.477 170.477 173.944 -3.467 RESID 56 (V): CA 59.833 59.833 59.537 0.296 RESID 56 (V): CB 35.420 35.420 35.246 0.173 RESID 56 (V): H 8.254 8.254 8.327 -0.073 RESID 57 (C): N 121.201 121.201 118.336 2.865 RESID 57 (C): HA 5.104 5.104 5.038 0.066 RESID 57 (C): C 176.591 176.591 176.091 0.500 RESID 57 (C): CA 55.625 55.625 55.903 -0.278 RESID 57 (C): CB 30.878 30.878 31.021 -0.143 RESID 57 (C): H 7.885 7.885 8.588 -0.703 RESID 58 (L): N 125.028 125.028 122.692 2.336 RESID 58 (L): HA 3.628 3.628 3.968 -0.340 RESID 58 (L): C 179.335 179.335 179.098 0.237 RESID 58 (L): CA 57.405 57.405 58.251 -0.846 RESID 58 (L): CB 41.308 41.308 41.587 -0.279 RESID 58 (L): H 8.555 8.555 8.609 -0.054 RESID 59 (Q): N 120.812 120.812 118.777 2.035 RESID 59 (Q): HA 3.969 3.969 3.982 -0.013 RESID 59 (Q): C 178.629 178.629 178.325 0.304 RESID 59 (Q): CA 59.753 59.753 59.285 0.468 RESID 59 (Q): CB 27.888 27.888 28.320 -0.432 RESID 59 (Q): H 9.081 9.081 8.695 0.386 RESID 60 (Q): N 120.513 120.513 119.143 1.370 RESID 60 (Q): HA 4.161 4.161 4.009 0.152 RESID 60 (Q): C 179.002 179.002 178.507 0.495 RESID 60 (Q): CA 58.887 58.887 59.008 -0.121 RESID 60 (Q): CB 28.749 28.749 28.814 -0.065 RESID 60 (Q): H 7.793 7.793 7.591 0.202 RESID 61 (V): N 119.886 119.886 120.247 -0.361 RESID 61 (V): HA 3.294 3.294 3.658 -0.364 RESID 61 (V): C 177.564 177.564 178.124 -0.560 RESID 61 (V): CA 67.104 67.104 66.278 0.826 RESID 61 (V): CB 31.233 31.233 31.110 0.123 RESID 61 (V): H 7.359 7.359 7.912 -0.553 RESID 62 (C): N 116.059 116.059 117.476 -1.417 RESID 62 (C): HA 3.804 3.804 4.074 -0.270 RESID 62 (C): C 177.630 177.630 176.826 0.804 RESID 62 (C): CA 64.667 64.667 64.436 0.231 RESID 62 (C): CB 26.513 26.513 26.956 -0.443 RESID 62 (C): H 8.034 8.034 8.614 -0.580 RESID 63 (H): N 121.440 121.440 119.894 1.546 RESID 63 (H): HA 4.423 4.423 4.195 0.228 RESID 63 (H): C 178.097 178.097 177.435 0.662 RESID 63 (H): CA 59.340 59.340 60.259 -0.919 RESID 63 (H): CB 30.381 30.381 29.805 0.576 RESID 63 (H): H 8.430 8.430 8.321 0.109 RESID 64 (Q): N 118.839 118.839 118.177 0.662 RESID 64 (Q): HA 4.027 4.027 3.949 0.078 RESID 64 (Q): C 178.536 178.536 178.708 -0.172 RESID 64 (Q): CA 59.340 59.340 59.071 0.269 RESID 64 (Q): CB 28.110 28.110 28.675 -0.565 RESID 64 (Q): H 8.102 8.102 8.096 0.006 RESID 65 (I): N 119.228 119.228 120.007 -0.779 RESID 65 (I): HA 3.685 3.685 3.912 -0.227 RESID 65 (I): C 178.656 178.656 177.513 1.143 RESID 65 (I): CA 66.052 66.052 63.624 2.428 RESID 65 (I): CB 38.365 38.365 38.118 0.247 RESID 65 (I): H 7.858 7.858 7.421 0.437 RESID 66 (G): N 109.453 109.453 107.745 1.708 RESID 66 (G): C 178.643 178.643 176.113 2.530 RESID 66 (G): CA 47.102 47.102 47.211 -0.109 RESID 66 (G): H 8.379 8.379 8.171 0.208 RESID 67 (D): N 123.114 123.114 121.309 1.805 RESID 67 (D): HA 4.464 4.464 4.265 0.199 RESID 67 (D): C 177.497 177.497 177.590 -0.093 RESID 67 (D): CA 56.557 56.557 56.362 0.195 RESID 67 (D): CB 41.097 41.097 40.869 0.228 RESID 67 (D): H 8.091 8.091 8.302 -0.211 RESID 68 (M): N 115.939 115.939 116.870 -0.931 RESID 68 (M): HA 4.297 4.297 4.448 -0.151 RESID 68 (M): C 175.739 175.739 176.847 -1.108 RESID 68 (M): CA 56.490 56.490 54.686 1.804 RESID 68 (M): CB 34.355 34.355 32.650 1.705 RESID 68 (M): H 7.576 7.576 7.339 0.237 RESID 69 (G): N 104.775 104.775 107.786 -3.011 RESID 69 (G): C 173.328 173.328 173.640 -0.312 RESID 69 (G): CA 44.785 44.785 44.941 -0.156 RESID 69 (G): H 7.880 7.880 7.889 -0.009 RESID 70 (F): N 118.809 118.809 119.634 -0.825 RESID 70 (F): HA 4.912 4.912 4.674 0.238 RESID 70 (F): C 173.768 173.768 174.375 -0.607 RESID 70 (F): CA 56.158 56.158 56.886 -0.728 RESID 70 (F): CB 40.636 40.636 41.237 -0.601 RESID 70 (F): H 6.905 6.905 7.529 -0.624 RESID 71 (E): N 119.497 119.497 122.064 -2.567 RESID 71 (E): HA 4.581 4.581 4.721 -0.140 RESID 71 (E): C 174.993 174.993 175.005 -0.012 RESID 71 (E): CA 56.212 56.212 55.879 0.333 RESID 71 (E): CB 31.375 31.375 30.616 0.759 RESID 71 (E): H 8.081 8.081 8.569 -0.488 RESID 72 (A): N 129.662 129.662 126.847 2.815 RESID 72 (A): HA 5.835 5.835 5.292 0.543 RESID 72 (A): C 176.179 176.179 176.177 0.002 RESID 72 (A): CA 49.992 49.992 51.042 -1.050 RESID 72 (A): CB 22.964 22.964 22.033 0.931 RESID 72 (A): H 8.925 8.925 8.400 0.525 RESID 73 (S): N 114.042 114.042 117.494 -3.452 RESID 73 (S): HA 4.716 4.716 4.833 -0.117 RESID 73 (S): C 172.675 172.675 172.952 -0.277 RESID 73 (S): CA 57.156 57.156 57.261 -0.105 RESID 73 (S): CB 65.581 65.581 66.231 -0.650 RESID 73 (S): H 8.794 8.794 8.382 0.412 RESID 74 (I): N 122.487 122.487 125.443 -2.956 RESID 74 (I): HA 3.976 3.976 4.733 -0.757 RESID 74 (I): C 176.045 176.045 175.076 0.969 RESID 74 (I): CA 62.576 62.576 59.724 2.852 RESID 74 (I): CB 38.471 38.471 39.846 -1.375 RESID 74 (I): H 8.813 8.813 8.575 0.238 RESID 75 (A): N 131.516 131.516 130.664 0.852 RESID 75 (A): HA 4.464 4.464 4.812 -0.348 RESID 75 (A): C 176.045 176.045 174.816 1.229 RESID 75 (A): CA 52.229 52.229 51.651 0.578 RESID 75 (A): CB 19.842 19.842 22.157 -2.316 RESID 75 (A): H 8.400 8.400 9.171 -0.771 N HA C CA CB H RESID 3 (H): 3.238 -0.225 2.027 1.776 2.804 0.515 RESID 4 (M): 3.287 ----- 0.835 6.891 6.699 -0.163 RESID 5 (Q): ----- 0.235 0.249 -0.808 2.111 ----- RESID 6 (V): 3.535 -0.003 1.436 1.229 -0.271 0.491 RESID 7 (A): -0.922 0.017 -0.664 -0.349 0.145 0.134 RESID 8 (T): 0.776 -0.095 0.949 1.909 0.417 -0.000 RESID 9 (S): 1.939 -0.031 -0.411 0.035 2.549 0.799 RESID 10 (T): 3.445 0.158 0.659 1.121 -0.399 0.168 RESID 11 (V): -2.485 -0.420 0.867 -0.092 -0.175 -0.246 RESID 12 (R): -1.624 -0.106 0.665 0.611 -0.126 0.142 RESID 13 (I): 4.351 0.124 0.120 0.949 1.922 0.390 RESID 14 (L): -0.780 -0.082 2.779 -0.207 -2.399 0.248 RESID 15 (G): -3.654 ----- 1.591 -0.083 ----- 0.341 RESID 16 (M): 1.894 0.252 0.783 0.665 2.617 0.238 RESID 17 (T): ----- ----- 0.166 1.822 -5.666 ----- RESID 18 (C): -5.705 0.213 0.526 -6.428 14.804 -0.413 RESID 19 (Q): 0.564 0.235 -1.864 -2.203 2.845 -0.254 RESID 20 (S): 0.308 0.306 0.925 ----- ----- -0.466 RESID 21 (C): 5.716 0.650 0.744 2.375 3.638 0.514 RESID 22 (V): -4.692 0.888 -0.805 -0.212 0.470 -0.984 RESID 23 (K): -2.449 0.181 -0.458 -1.232 0.175 -0.431 RESID 24 (S): -1.858 -0.110 0.571 -0.166 -0.179 -0.154 RESID 25 (I): -0.163 -0.237 0.631 1.725 0.865 -0.117 RESID 26 (E): -2.960 -0.335 1.565 1.528 0.533 0.039 RESID 27 (D): -0.212 -0.010 -0.270 -0.219 -0.532 0.583 RESID 28 (R): -1.290 0.086 0.340 -0.581 0.002 -0.028 RESID 29 (I): -2.574 0.256 -0.150 -3.930 -2.517 0.010 RESID 30 (S): -1.968 -0.144 -1.679 0.643 -0.307 -0.069 RESID 31 (N): -1.492 0.153 -0.254 -0.765 1.151 -0.933 RESID 32 (L): 2.240 -0.081 0.878 0.835 -1.766 0.482 RESID 33 (K): 3.177 -0.235 -0.407 0.844 -0.974 -0.107 RESID 34 (G): 1.798 ----- -0.890 0.881 ----- 0.047 RESID 35 (I): -1.916 -0.063 1.642 -3.654 -2.959 -0.193 RESID 36 (I): 1.087 -0.297 0.023 0.146 -0.202 0.794 RESID 37 (S): -0.993 -0.166 -0.296 -0.337 -1.454 0.313 RESID 38 (M): 6.626 -0.168 -1.613 0.138 -1.735 0.475 RESID 39 (K): 3.579 0.254 1.732 -1.408 -0.215 -0.801 RESID 40 (V): 3.633 -0.118 -0.131 1.209 -0.400 1.683 RESID 41 (S): -3.102 -0.007 0.788 -1.218 -1.701 1.057 RESID 42 (L): 4.568 0.839 0.599 0.419 -0.152 0.297 RESID 43 (E): -1.125 0.797 -0.165 1.196 0.057 0.845 RESID 44 (Q): -4.378 0.154 -0.499 -1.218 0.534 -0.361 RESID 45 (G): 2.232 ----- 0.958 1.543 ----- -0.168 RESID 46 (S): -1.898 0.428 -0.493 -0.893 0.149 0.427 RESID 47 (A): -1.122 -0.017 -0.616 0.102 2.724 0.331 RESID 48 (T): -3.937 -0.155 -0.527 -0.006 0.474 -0.422 RESID 49 (V): 9.022 0.401 -0.348 0.084 1.133 0.058 RESID 50 (K): 2.527 0.841 2.402 0.271 -0.380 1.064 RESID 51 (Y): 0.517 0.703 -3.453 -0.911 -1.694 0.745 RESID 52 (V): 0.161 0.149 0.420 -0.888 1.118 0.289 RESID 53 (P): ----- -0.389 -0.287 -0.538 0.024 ----- RESID 54 (S): -2.954 0.015 -0.901 -0.955 -0.599 -0.282 RESID 55 (V): 2.215 0.027 -2.157 0.110 1.421 0.467 RESID 56 (V): 9.802 -0.550 -3.467 0.296 0.173 -0.073 RESID 57 (C): 2.865 0.066 0.500 -0.278 -0.143 -0.703 RESID 58 (L): 2.336 -0.340 0.237 -0.846 -0.279 -0.054 RESID 59 (Q): 2.035 -0.013 0.304 0.468 -0.432 0.386 RESID 60 (Q): 1.370 0.152 0.495 -0.121 -0.065 0.202 RESID 61 (V): -0.361 -0.364 -0.560 0.826 0.123 -0.553 RESID 62 (C): -1.417 -0.270 0.804 0.231 -0.443 -0.580 RESID 63 (H): 1.546 0.228 0.662 -0.919 0.576 0.109 RESID 64 (Q): 0.662 0.078 -0.172 0.269 -0.565 0.006 RESID 65 (I): -0.779 -0.227 1.143 2.428 0.247 0.437 RESID 66 (G): 1.708 ----- 2.530 -0.109 ----- 0.208 RESID 67 (D): 1.805 0.199 -0.093 0.195 0.228 -0.211 RESID 68 (M): -0.931 -0.151 -1.108 1.804 1.705 0.237 RESID 69 (G): -3.011 ----- -0.312 -0.156 ----- -0.009 RESID 70 (F): -0.825 0.238 -0.607 -0.728 -0.601 -0.624 RESID 71 (E): -2.567 -0.140 -0.012 0.333 0.759 -0.488 RESID 72 (A): 2.815 0.543 0.002 -1.050 0.931 0.525 RESID 73 (S): -3.452 -0.117 -0.277 -0.105 -0.650 0.412 RESID 74 (I): -2.956 -0.757 0.969 2.852 -1.375 0.238 RESID 75 (A): 0.852 -0.348 1.229 0.578 -2.316 -0.771 DATA CS_STAT_INFO N RMS: 3.055 ppm Count: 71 Average Difference: -0.392 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 77 Average Difference: -0.066 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 74 Average Difference: -0.129 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.622 ppm Count: 73 Average Difference: -0.089 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 2.483 ppm Count: 67 Average Difference: -0.335 +/- 2.479 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 71 Average Difference: -0.080 +/- 0.496 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 108.198 1.461 RESID 2 (G): C 174.061 174.061 171.990 2.071 RESID 2 (G): CA 45.651 45.651 45.321 0.330 RESID 2 (G): H 8.539 8.539 8.401 0.138 RESID 3 (H): N 120.603 120.603 119.199 1.404 RESID 3 (H): HA 4.409 4.409 4.622 -0.213 RESID 3 (H): C 176.072 176.072 175.528 0.544 RESID 3 (H): CA 56.011 56.011 56.154 -0.143 RESID 3 (H): CB 33.362 33.362 30.382 2.980 RESID 3 (H): H 8.030 8.030 8.627 -0.597 RESID 4 (M): N 124.310 124.310 121.895 2.415 RESID 4 (M): C 176.179 176.179 174.697 1.482 RESID 4 (M): CA 61.071 61.071 55.706 5.365 RESID 4 (M): CB 38.720 38.720 31.767 6.953 RESID 4 (M): H 8.410 8.410 8.838 -0.428 RESID 5 (Q): HA 4.296 4.296 4.242 0.054 RESID 5 (Q): C 174.687 174.687 174.186 0.501 RESID 5 (Q): CA 56.218 56.218 56.456 -0.239 RESID 5 (Q): CB 29.561 29.561 29.535 0.026 RESID 6 (V): N 120.095 120.095 125.791 -5.696 RESID 6 (V): HA 4.347 4.347 4.472 -0.125 RESID 6 (V): C 174.807 174.807 174.659 0.148 RESID 6 (V): CA 61.418 61.418 61.136 0.282 RESID 6 (V): CB 34.320 34.320 34.166 0.154 RESID 6 (V): H 7.942 7.942 8.227 -0.285 RESID 7 (A): N 130.230 130.230 130.977 -0.747 RESID 7 (A): HA 4.635 4.635 4.752 -0.117 RESID 7 (A): C 174.913 174.913 175.330 -0.417 RESID 7 (A): CA 50.684 50.684 50.154 0.530 RESID 7 (A): CB 21.637 21.637 20.630 1.007 RESID 7 (A): H 8.952 8.952 8.808 0.144 RESID 8 (T): N 114.219 114.219 114.568 -0.349 RESID 8 (T): HA 5.594 5.594 5.568 0.026 RESID 8 (T): C 174.846 174.846 173.667 1.179 RESID 8 (T): CA 61.524 61.524 59.355 2.168 RESID 8 (T): CB 71.228 71.228 70.998 0.230 RESID 8 (T): H 8.211 8.211 8.283 -0.072 RESID 9 (S): N 121.231 121.231 120.202 1.029 RESID 9 (S): HA 5.049 5.049 5.177 -0.128 RESID 9 (S): C 172.023 172.023 173.113 -1.090 RESID 9 (S): CA 57.822 57.822 57.344 0.478 RESID 9 (S): CB 67.178 67.178 67.767 -0.589 RESID 9 (S): H 9.329 9.329 8.653 0.676 RESID 10 (T): N 119.646 119.646 115.113 4.533 RESID 10 (T): HA 5.423 5.423 5.453 -0.030 RESID 10 (T): C 173.754 173.754 173.362 0.392 RESID 10 (T): CA 61.591 61.591 60.204 1.387 RESID 10 (T): CB 70.230 70.230 70.916 -0.686 RESID 10 (T): H 8.790 8.790 9.101 -0.311 RESID 11 (V): N 122.726 122.726 124.944 -2.218 RESID 11 (V): HA 4.688 4.688 5.278 -0.590 RESID 11 (V): C 174.940 174.940 174.175 0.765 RESID 11 (V): CA 59.487 59.487 59.628 -0.141 RESID 11 (V): CB 35.207 35.207 35.444 -0.237 RESID 11 (V): H 8.973 8.973 9.111 -0.138 RESID 12 (R): N 127.240 127.240 128.931 -1.691 RESID 12 (R): HA 4.551 4.551 4.998 -0.447 RESID 12 (R): C 175.632 175.632 175.435 0.197 RESID 12 (R): CA 55.731 55.731 54.937 0.794 RESID 12 (R): CB 31.020 31.020 31.465 -0.445 RESID 12 (R): H 9.274 9.274 8.765 0.509 RESID 13 (I): N 123.234 123.234 117.549 5.685 RESID 13 (I): HA 4.741 4.741 4.985 -0.244 RESID 13 (I): C 174.540 174.540 174.574 -0.034 RESID 13 (I): CA 60.978 60.978 59.582 1.396 RESID 13 (I): CB 41.487 41.487 40.557 0.930 RESID 13 (I): H 8.210 8.210 8.650 -0.440 RESID 14 (L): N 128.287 128.287 126.693 1.594 RESID 14 (L): HA 4.765 4.765 4.843 -0.078 RESID 14 (L): C 177.391 177.391 175.019 2.372 RESID 14 (L): CA 54.107 54.107 54.408 -0.301 RESID 14 (L): CB 43.616 43.616 45.743 -2.127 RESID 14 (L): H 9.146 9.146 8.874 0.272 RESID 15 (G): N 107.835 107.835 110.366 -2.531 RESID 15 (G): C 175.726 175.726 173.808 1.918 RESID 15 (G): CA 45.344 45.344 45.328 0.016 RESID 15 (G): H 8.515 8.515 7.799 0.716 RESID 16 (M): N 120.244 120.244 118.796 1.448 RESID 16 (M): HA 4.699 4.699 4.437 0.262 RESID 16 (M): C 177.404 177.404 176.038 1.366 RESID 16 (M): CA 57.116 57.116 57.493 -0.377 RESID 16 (M): CB 34.852 34.852 33.186 1.666 RESID 16 (M): H 8.925 8.925 8.783 0.142 RESID 17 (T): C 174.700 174.700 174.384 0.316 RESID 17 (T): CA 62.736 62.736 61.223 1.513 RESID 17 (T): CB 64.427 64.427 69.865 -5.438 RESID 18 (C): N 120.513 120.513 124.886 -4.373 RESID 18 (C): HA 4.423 4.423 4.016 0.407 RESID 18 (C): C 177.431 177.431 176.501 0.930 RESID 18 (C): CA 55.507 55.507 61.270 -5.763 RESID 18 (C): CB 42.264 42.264 28.071 14.193 RESID 18 (C): H 8.691 8.691 9.105 -0.414 RESID 19 (Q): N 121.231 121.231 120.327 0.904 RESID 19 (Q): HA 4.338 4.338 4.125 0.213 RESID 19 (Q): C 175.832 175.832 177.832 -2.000 RESID 19 (Q): CA 56.583 56.583 58.527 -1.944 RESID 19 (Q): CB 30.678 30.678 27.630 3.048 RESID 19 (Q): H 8.342 8.342 8.726 -0.384 RESID 20 (S): N 116.089 116.089 115.389 0.700 RESID 20 (S): HA 4.381 4.381 4.224 0.157 RESID 20 (S): C 177.004 177.004 176.385 0.619 RESID 20 (S): H 7.953 7.953 8.577 -0.624 RESID 21 (C): N 125.147 125.147 118.983 6.164 RESID 21 (C): HA 4.082 4.082 4.135 -0.053 RESID 21 (C): C 177.004 177.004 176.508 0.496 RESID 21 (C): CA 63.162 63.162 60.646 2.516 RESID 21 (C): CB 28.854 28.854 25.827 3.027 RESID 21 (C): H 7.854 7.854 7.134 0.720 RESID 22 (V): N 118.062 118.062 118.142 -0.080 RESID 22 (V): HA 4.352 4.352 3.720 0.632 RESID 22 (V): C 177.178 177.178 177.556 -0.378 RESID 22 (V): CA 66.545 66.545 65.756 0.789 RESID 22 (V): CB 31.730 31.730 31.154 0.576 RESID 22 (V): H 6.834 6.834 7.736 -0.902 RESID 23 (K): N 117.823 117.823 120.744 -2.921 RESID 23 (K): HA 4.082 4.082 4.001 0.081 RESID 23 (K): C 178.456 178.456 178.711 -0.255 RESID 23 (K): CA 58.794 58.794 59.759 -0.965 RESID 23 (K): CB 32.439 32.439 32.396 0.043 RESID 23 (K): H 7.936 7.936 8.060 -0.124 RESID 24 (S): N 113.895 113.895 116.066 -2.171 RESID 24 (S): HA 4.068 4.068 4.185 -0.117 RESID 24 (S): C 177.364 177.364 176.656 0.708 RESID 24 (S): CA 62.017 62.017 62.423 -0.407 RESID 24 (S): CB 62.600 62.600 63.169 -0.569 RESID 24 (S): H 8.062 8.062 7.881 0.181 RESID 25 (I): N 122.845 122.845 122.329 0.516 RESID 25 (I): HA 3.542 3.542 3.922 -0.380 RESID 25 (I): C 177.537 177.537 176.896 0.641 RESID 25 (I): CA 66.012 66.012 63.426 2.586 RESID 25 (I): CB 38.791 38.791 38.064 0.727 RESID 25 (I): H 7.888 7.888 8.188 -0.300 RESID 26 (E): N 118.630 118.630 121.439 -2.809 RESID 26 (E): HA 3.628 3.628 3.934 -0.306 RESID 26 (E): C 180.041 180.041 178.344 1.697 RESID 26 (E): CA 61.178 61.178 59.669 1.509 RESID 26 (E): CB 29.601 29.601 28.889 0.712 RESID 26 (E): H 8.519 8.519 7.831 0.688 RESID 27 (D): N 119.676 119.676 119.192 0.484 RESID 27 (D): HA 4.338 4.338 4.367 -0.029 RESID 27 (D): C 178.070 178.070 178.553 -0.483 RESID 27 (D): CA 57.529 57.529 57.475 0.054 RESID 27 (D): CB 40.423 40.423 40.881 -0.458 RESID 27 (D): H 8.973 8.973 7.780 1.193 RESID 28 (R): N 118.092 118.092 119.474 -1.382 RESID 28 (R): HA 4.181 4.181 4.076 0.105 RESID 28 (R): C 179.296 179.296 179.141 0.155 RESID 28 (R): CA 58.595 58.595 59.211 -0.616 RESID 28 (R): CB 30.310 30.310 30.298 0.012 RESID 28 (R): H 7.630 7.630 7.392 0.238 RESID 29 (I): N 116.597 116.597 119.680 -3.083 RESID 29 (I): HA 3.947 3.947 3.800 0.147 RESID 29 (I): C 177.777 177.777 177.297 0.480 RESID 29 (I): CA 60.685 60.685 63.915 -3.230 RESID 29 (I): CB 35.278 35.278 36.964 -1.686 RESID 29 (I): H 8.427 8.427 8.488 -0.061 RESID 30 (S): N 113.160 113.160 114.014 -0.854 RESID 30 (S): HA 4.049 4.049 4.217 -0.168 RESID 30 (S): C 173.941 173.941 176.053 -2.112 RESID 30 (S): CA 62.110 62.110 60.856 1.254 RESID 30 (S): CB 62.884 62.884 63.475 -0.591 RESID 30 (S): H 8.236 8.236 8.252 -0.016 RESID 31 (N): N 115.520 115.520 118.245 -2.725 RESID 31 (N): HA 4.774 4.774 4.596 0.178 RESID 31 (N): C 175.046 175.046 175.805 -0.759 RESID 31 (N): CA 53.547 53.547 54.433 -0.886 RESID 31 (N): CB 39.997 39.997 38.953 1.044 RESID 31 (N): H 6.919 6.919 8.118 -1.199 RESID 32 (L): N 122.666 122.666 121.665 1.001 RESID 32 (L): HA 4.336 4.336 4.515 -0.179 RESID 32 (L): C 177.071 177.071 175.395 1.676 RESID 32 (L): CA 54.839 54.839 53.928 0.911 RESID 32 (L): CB 41.807 41.807 43.049 -1.242 RESID 32 (L): H 7.620 7.620 7.494 0.126 RESID 33 (K): N 125.955 125.955 128.774 -2.819 RESID 33 (K): HA 4.054 4.054 4.368 -0.314 RESID 33 (K): C 176.698 176.698 176.714 -0.016 RESID 33 (K): CA 57.982 57.982 56.886 1.096 RESID 33 (K): CB 31.942 31.942 33.251 -1.309 RESID 33 (K): H 8.451 8.451 8.508 -0.057 RESID 34 (G): N 110.541 110.541 110.424 0.117 RESID 34 (G): C 173.381 173.381 173.264 0.117 RESID 34 (G): CA 45.544 45.544 44.654 0.890 RESID 34 (G): H 8.616 8.616 8.503 0.113 RESID 35 (I): N 119.258 119.258 121.394 -2.136 RESID 35 (I): HA 4.272 4.272 4.514 -0.242 RESID 35 (I): C 176.352 176.352 175.475 0.877 RESID 35 (I): CA 58.608 58.608 59.823 -1.215 RESID 35 (I): CB 35.029 35.029 38.785 -3.756 RESID 35 (I): H 7.580 7.580 7.476 0.104 RESID 36 (I): N 130.708 130.708 129.616 1.092 RESID 36 (I): HA 4.081 4.081 3.873 0.208 RESID 36 (I): C 176.298 176.298 176.422 -0.124 RESID 36 (I): CA 61.791 61.791 63.326 -1.535 RESID 36 (I): CB 38.152 38.152 38.593 -0.440 RESID 36 (I): H 9.244 9.244 8.308 0.936 RESID 37 (S): N 111.336 111.336 110.952 0.384 RESID 37 (S): HA 4.613 4.613 4.686 -0.073 RESID 37 (S): C 171.809 171.809 172.402 -0.593 RESID 37 (S): CA 57.636 57.636 57.762 -0.126 RESID 37 (S): CB 64.729 64.729 65.262 -0.533 RESID 37 (S): H 8.002 8.002 8.105 -0.103 RESID 38 (M): N 123.742 123.742 121.459 2.283 RESID 38 (M): HA 5.006 5.006 5.199 -0.193 RESID 38 (M): C 172.755 172.755 174.269 -1.514 RESID 38 (M): CA 54.719 54.719 55.337 -0.618 RESID 38 (M): CB 35.562 35.562 36.428 -0.866 RESID 38 (M): H 8.651 8.651 8.415 0.236 RESID 39 (K): N 126.343 126.343 126.625 -0.282 RESID 39 (K): HA 4.954 4.954 4.842 0.112 RESID 39 (K): C 175.872 175.872 174.724 1.148 RESID 39 (K): CA 53.907 53.907 54.851 -0.944 RESID 39 (K): CB 34.604 34.604 35.605 -1.001 RESID 39 (K): H 8.173 8.173 8.975 -0.802 RESID 40 (V): N 131.217 131.217 119.313 11.904 RESID 40 (V): HA 4.267 4.267 4.442 -0.175 RESID 40 (V): C 174.327 174.327 174.783 -0.456 RESID 40 (V): CA 61.899 61.899 59.962 1.937 RESID 40 (V): CB 32.617 32.617 33.375 -0.758 RESID 40 (V): H 10.339 10.339 8.409 1.930 RESID 41 (S): N 121.440 121.440 119.960 1.480 RESID 41 (S): HA 4.878 4.878 4.805 0.073 RESID 41 (S): C 175.179 175.179 174.566 0.613 RESID 41 (S): CA 55.359 55.359 56.100 -0.741 RESID 41 (S): CB 63.381 63.381 63.915 -0.534 RESID 41 (S): H 9.122 9.122 8.453 0.669 RESID 42 (L): N 131.575 131.575 129.977 1.598 RESID 42 (L): HA 4.805 4.805 4.022 0.783 RESID 42 (L): C 179.189 179.189 178.564 0.625 RESID 42 (L): CA 58.262 58.262 57.502 0.760 RESID 42 (L): CB 41.913 41.913 41.915 -0.002 RESID 42 (L): H 9.139 9.139 8.906 0.233 RESID 43 (E): N 117.524 117.524 118.107 -0.583 RESID 43 (E): HA 4.805 4.805 4.032 0.773 RESID 43 (E): C 178.456 178.456 178.034 0.422 RESID 43 (E): CA 59.926 59.926 58.568 1.358 RESID 43 (E): CB 29.317 29.317 29.374 -0.057 RESID 43 (E): H 9.041 9.041 8.194 0.847 RESID 44 (Q): N 113.278 113.278 117.693 -4.415 RESID 44 (Q): HA 4.336 4.336 4.201 0.135 RESID 44 (Q): C 176.765 176.765 176.758 0.007 RESID 44 (Q): CA 55.545 55.545 56.095 -0.550 RESID 44 (Q): CB 29.601 29.601 29.691 -0.090 RESID 44 (Q): H 7.651 7.651 7.673 -0.022 RESID 45 (G): N 110.453 110.453 107.153 3.300 RESID 45 (G): C 174.487 174.487 173.128 1.359 RESID 45 (G): CA 47.342 47.342 45.416 1.926 RESID 45 (G): H 7.884 7.884 7.983 -0.099 RESID 46 (S): N 111.130 111.130 114.455 -3.325 RESID 46 (S): HA 5.412 5.412 5.455 -0.043 RESID 46 (S): C 171.503 171.503 172.119 -0.616 RESID 46 (S): CA 56.544 56.544 56.679 -0.135 RESID 46 (S): CB 66.327 66.327 65.378 0.949 RESID 46 (S): H 7.807 7.807 7.659 0.148 RESID 47 (A): N 120.663 120.663 125.567 -4.904 RESID 47 (A): HA 5.295 5.295 5.101 0.194 RESID 47 (A): C 175.806 175.806 175.790 0.016 RESID 47 (A): CA 50.352 50.352 50.193 0.159 RESID 47 (A): CB 24.951 24.951 22.270 2.681 RESID 47 (A): H 9.349 9.349 9.050 0.299 RESID 48 (T): N 117.344 117.344 119.312 -1.968 RESID 48 (T): HA 4.880 4.880 5.276 -0.396 RESID 48 (T): C 173.847 173.847 174.072 -0.225 RESID 48 (T): CA 62.163 62.163 62.044 0.119 RESID 48 (T): CB 69.698 69.698 69.832 -0.134 RESID 48 (T): H 8.634 8.634 9.099 -0.465 RESID 49 (V): N 129.782 129.782 122.687 7.095 RESID 49 (V): HA 4.858 4.858 4.726 0.132 RESID 49 (V): C 173.208 173.208 174.068 -0.860 RESID 49 (V): CA 59.860 59.860 60.120 -0.260 RESID 49 (V): CB 34.852 34.852 33.866 0.986 RESID 49 (V): H 9.400 9.400 9.273 0.127 RESID 50 (K): N 128.107 128.107 126.760 1.347 RESID 50 (K): HA 5.924 5.924 5.149 0.775 RESID 50 (K): C 176.671 176.671 174.927 1.744 RESID 50 (K): CA 55.052 55.052 55.037 0.015 RESID 50 (K): CB 34.355 34.355 34.615 -0.260 RESID 50 (K): H 8.997 8.997 8.881 0.116 RESID 51 (Y): N 124.310 124.310 121.647 2.663 RESID 51 (Y): HA 5.551 5.551 5.120 0.431 RESID 51 (Y): C 171.343 171.343 173.049 -1.706 RESID 51 (Y): CA 55.492 55.492 55.837 -0.345 RESID 51 (Y): CB 41.452 41.452 41.222 0.230 RESID 51 (Y): H 9.478 9.478 8.794 0.684 RESID 52 (V): N 122.068 122.068 121.089 0.979 RESID 52 (V): HA 4.720 4.720 4.631 0.089 RESID 52 (V): C 176.045 176.045 175.755 0.290 RESID 52 (V): CA 59.580 59.580 60.043 -0.463 RESID 52 (V): CB 32.688 32.688 31.994 0.694 RESID 52 (V): H 8.702 8.702 9.033 -0.331 RESID 53 (P): HA 4.367 4.367 4.681 -0.314 RESID 53 (P): C 177.111 177.111 178.218 -1.107 RESID 53 (P): CA 64.341 64.341 65.466 -1.125 RESID 53 (P): CB 31.940 31.940 31.921 0.019 RESID 54 (S): N 109.924 109.924 112.702 -2.778 RESID 54 (S): HA 4.345 4.345 4.333 0.012 RESID 54 (S): C 174.580 174.580 175.825 -1.245 RESID 54 (S): CA 59.726 59.726 60.308 -0.582 RESID 54 (S): CB 62.635 62.635 63.132 -0.497 RESID 54 (S): H 7.898 7.898 8.321 -0.423 RESID 55 (V): N 121.919 121.919 119.745 2.174 RESID 55 (V): HA 4.123 4.123 4.011 0.112 RESID 55 (V): C 174.607 174.607 176.098 -1.491 RESID 55 (V): CA 63.721 63.721 64.198 -0.477 RESID 55 (V): CB 34.568 34.568 32.794 1.774 RESID 55 (V): H 8.163 8.163 7.460 0.703 RESID 56 (V): N 121.380 121.380 118.678 2.702 RESID 56 (V): HA 4.571 4.571 4.202 0.369 RESID 56 (V): C 170.477 170.477 174.239 -3.762 RESID 56 (V): CA 59.833 59.833 60.201 -0.368 RESID 56 (V): CB 35.420 35.420 33.215 2.205 RESID 56 (V): H 8.254 8.254 8.422 -0.168 RESID 57 (C): N 121.201 121.201 123.056 -1.855 RESID 57 (C): HA 5.104 5.104 4.771 0.333 RESID 57 (C): C 176.591 176.591 175.733 0.858 RESID 57 (C): CA 55.625 55.625 56.097 -0.472 RESID 57 (C): CB 30.878 30.878 30.413 0.465 RESID 57 (C): H 7.885 7.885 8.613 -0.728 RESID 58 (L): N 125.028 125.028 124.320 0.708 RESID 58 (L): HA 3.628 3.628 3.733 -0.105 RESID 58 (L): C 179.335 179.335 178.904 0.431 RESID 58 (L): CA 57.405 57.405 58.068 -0.663 RESID 58 (L): CB 41.308 41.308 41.745 -0.437 RESID 58 (L): H 8.555 8.555 8.704 -0.149 RESID 59 (Q): N 120.812 120.812 116.977 3.835 RESID 59 (Q): HA 3.969 3.969 3.733 0.236 RESID 59 (Q): C 178.629 178.629 178.005 0.624 RESID 59 (Q): CA 59.753 59.753 59.107 0.646 RESID 59 (Q): CB 27.888 27.888 27.981 -0.093 RESID 59 (Q): H 9.081 9.081 8.488 0.593 RESID 60 (Q): N 120.513 120.513 119.641 0.872 RESID 60 (Q): HA 4.161 4.161 3.925 0.236 RESID 60 (Q): C 179.002 179.002 178.186 0.816 RESID 60 (Q): CA 58.887 58.887 58.572 0.315 RESID 60 (Q): CB 28.749 28.749 28.407 0.342 RESID 60 (Q): H 7.793 7.793 7.548 0.245 RESID 61 (V): N 119.886 119.886 119.528 0.358 RESID 61 (V): HA 3.294 3.294 3.546 -0.252 RESID 61 (V): C 177.564 177.564 178.222 -0.658 RESID 61 (V): CA 67.104 67.104 66.427 0.677 RESID 61 (V): CB 31.233 31.233 31.528 -0.295 RESID 61 (V): H 7.359 7.359 7.392 -0.033 RESID 62 (C): N 116.059 116.059 117.751 -1.692 RESID 62 (C): HA 3.804 3.804 4.017 -0.213 RESID 62 (C): C 177.630 177.630 177.160 0.470 RESID 62 (C): CA 64.667 64.667 64.028 0.639 RESID 62 (C): CB 26.513 26.513 26.773 -0.261 RESID 62 (C): H 8.034 8.034 8.163 -0.129 RESID 63 (H): N 121.440 121.440 117.857 3.583 RESID 63 (H): HA 4.423 4.423 4.245 0.178 RESID 63 (H): C 178.097 178.097 177.530 0.567 RESID 63 (H): CA 59.340 59.340 58.190 1.151 RESID 63 (H): CB 30.381 30.381 29.401 0.980 RESID 63 (H): H 8.430 8.430 8.293 0.137 RESID 64 (Q): N 118.839 118.839 117.400 1.439 RESID 64 (Q): HA 4.027 4.027 4.100 -0.073 RESID 64 (Q): C 178.536 178.536 178.028 0.508 RESID 64 (Q): CA 59.340 59.340 59.044 0.296 RESID 64 (Q): CB 28.110 28.110 29.016 -0.906 RESID 64 (Q): H 8.102 8.102 7.778 0.324 RESID 65 (I): N 119.228 119.228 112.821 6.407 RESID 65 (I): HA 3.685 3.685 4.390 -0.705 RESID 65 (I): C 178.656 178.656 177.712 0.944 RESID 65 (I): CA 66.052 66.052 62.543 3.509 RESID 65 (I): CB 38.365 38.365 37.881 0.484 RESID 65 (I): H 7.858 7.858 7.333 0.525 RESID 66 (G): N 109.453 109.453 109.821 -0.368 RESID 66 (G): C 178.643 178.643 176.498 2.145 RESID 66 (G): CA 47.102 47.102 47.457 -0.355 RESID 66 (G): H 8.379 8.379 8.582 -0.203 RESID 67 (D): N 123.114 123.114 122.127 0.987 RESID 67 (D): HA 4.464 4.464 4.449 0.015 RESID 67 (D): C 177.497 177.497 177.549 -0.052 RESID 67 (D): CA 56.557 56.557 56.357 0.200 RESID 67 (D): CB 41.097 41.097 40.474 0.623 RESID 67 (D): H 8.091 8.091 8.406 -0.315 RESID 68 (M): N 115.939 115.939 116.565 -0.626 RESID 68 (M): HA 4.297 4.297 4.452 -0.155 RESID 68 (M): C 175.739 175.739 176.856 -1.117 RESID 68 (M): CA 56.490 56.490 54.610 1.880 RESID 68 (M): CB 34.355 34.355 32.647 1.708 RESID 68 (M): H 7.576 7.576 7.462 0.114 RESID 69 (G): N 104.775 104.775 107.428 -2.653 RESID 69 (G): C 173.328 173.328 173.927 -0.599 RESID 69 (G): CA 44.785 44.785 44.984 -0.199 RESID 69 (G): H 7.880 7.880 7.794 0.086 RESID 70 (F): N 118.809 118.809 120.120 -1.311 RESID 70 (F): HA 4.912 4.912 4.726 0.186 RESID 70 (F): C 173.768 173.768 174.520 -0.752 RESID 70 (F): CA 56.158 56.158 57.343 -1.185 RESID 70 (F): CB 40.636 40.636 40.648 -0.012 RESID 70 (F): H 6.905 6.905 7.549 -0.644 RESID 71 (E): N 119.497 119.497 121.741 -2.244 RESID 71 (E): HA 4.581 4.581 4.737 -0.156 RESID 71 (E): C 174.993 174.993 174.490 0.503 RESID 71 (E): CA 56.212 56.212 54.828 1.384 RESID 71 (E): CB 31.375 31.375 33.311 -1.936 RESID 71 (E): H 8.081 8.081 8.485 -0.404 RESID 72 (A): N 129.662 129.662 125.692 3.970 RESID 72 (A): HA 5.835 5.835 5.314 0.521 RESID 72 (A): C 176.179 176.179 176.065 0.114 RESID 72 (A): CA 49.992 49.992 50.834 -0.842 RESID 72 (A): CB 22.964 22.964 22.285 0.679 RESID 72 (A): H 8.925 8.925 8.391 0.534 RESID 73 (S): N 114.042 114.042 114.618 -0.576 RESID 73 (S): HA 4.716 4.716 4.845 -0.129 RESID 73 (S): C 172.675 172.675 173.065 -0.390 RESID 73 (S): CA 57.156 57.156 56.744 0.412 RESID 73 (S): CB 65.581 65.581 65.595 -0.014 RESID 73 (S): H 8.794 8.794 8.488 0.306 RESID 74 (I): N 122.487 122.487 123.670 -1.183 RESID 74 (I): HA 3.976 3.976 4.546 -0.570 RESID 74 (I): C 176.045 176.045 175.601 0.444 RESID 74 (I): CA 62.576 62.576 60.673 1.903 RESID 74 (I): CB 38.471 38.471 39.336 -0.865 RESID 74 (I): H 8.813 8.813 8.539 0.274 RESID 75 (A): N 131.516 131.516 130.902 0.614 RESID 75 (A): HA 4.464 4.464 4.773 -0.309 RESID 75 (A): C 176.045 176.045 175.435 0.610 RESID 75 (A): CA 52.229 52.229 50.777 1.452 RESID 75 (A): CB 19.842 19.842 22.285 -2.443 RESID 75 (A): H 8.400 8.400 9.020 -0.620 N HA C CA CB H RESID 3 (H): 1.404 -0.213 0.544 -0.143 2.980 -0.597 RESID 4 (M): 2.415 ----- 1.482 5.365 6.953 -0.428 RESID 5 (Q): ----- 0.054 0.501 -0.239 0.026 ----- RESID 6 (V): -5.696 -0.125 0.148 0.282 0.154 -0.285 RESID 7 (A): -0.747 -0.117 -0.417 0.530 1.007 0.144 RESID 8 (T): -0.349 0.026 1.179 2.168 0.230 -0.072 RESID 9 (S): 1.029 -0.128 -1.090 0.478 -0.589 0.676 RESID 10 (T): 4.533 -0.030 0.392 1.387 -0.686 -0.311 RESID 11 (V): -2.218 -0.590 0.765 -0.141 -0.237 -0.138 RESID 12 (R): -1.691 -0.447 0.197 0.794 -0.445 0.509 RESID 13 (I): 5.685 -0.244 -0.034 1.396 0.930 -0.440 RESID 14 (L): 1.594 -0.078 2.372 -0.301 -2.127 0.272 RESID 15 (G): -2.531 ----- 1.918 0.016 ----- 0.716 RESID 16 (M): 1.448 0.262 1.366 -0.377 1.666 0.142 RESID 17 (T): ----- ----- 0.316 1.513 -5.438 ----- RESID 18 (C): -4.373 0.407 0.930 -5.763 14.193 -0.414 RESID 19 (Q): 0.904 0.213 -2.000 -1.944 3.048 -0.384 RESID 20 (S): 0.700 0.157 0.619 ----- ----- -0.624 RESID 21 (C): 6.164 -0.053 0.496 2.516 3.027 0.720 RESID 22 (V): -0.080 0.632 -0.378 0.789 0.576 -0.902 RESID 23 (K): -2.921 0.081 -0.255 -0.965 0.043 -0.124 RESID 24 (S): -2.171 -0.117 0.708 -0.407 -0.569 0.181 RESID 25 (I): 0.516 -0.380 0.641 2.586 0.727 -0.300 RESID 26 (E): -2.809 -0.306 1.697 1.509 0.712 0.688 RESID 27 (D): 0.484 -0.029 -0.483 0.054 -0.458 1.193 RESID 28 (R): -1.382 0.105 0.155 -0.616 0.012 0.238 RESID 29 (I): -3.083 0.147 0.480 -3.230 -1.686 -0.061 RESID 30 (S): -0.854 -0.168 -2.112 1.254 -0.591 -0.016 RESID 31 (N): -2.725 0.178 -0.759 -0.886 1.044 -1.199 RESID 32 (L): 1.001 -0.179 1.676 0.911 -1.242 0.126 RESID 33 (K): -2.819 -0.314 -0.016 1.096 -1.309 -0.057 RESID 34 (G): 0.117 ----- 0.117 0.890 ----- 0.113 RESID 35 (I): -2.136 -0.242 0.877 -1.215 -3.756 0.104 RESID 36 (I): 1.092 0.208 -0.124 -1.535 -0.440 0.936 RESID 37 (S): 0.384 -0.073 -0.593 -0.126 -0.533 -0.103 RESID 38 (M): 2.283 -0.193 -1.514 -0.618 -0.866 0.236 RESID 39 (K): -0.282 0.112 1.148 -0.944 -1.001 -0.802 RESID 40 (V): 11.904 -0.175 -0.456 1.937 -0.758 1.930 RESID 41 (S): 1.480 0.073 0.613 -0.741 -0.534 0.669 RESID 42 (L): 1.598 0.783 0.625 0.760 -0.002 0.233 RESID 43 (E): -0.583 0.773 0.422 1.358 -0.057 0.847 RESID 44 (Q): -4.415 0.135 0.007 -0.550 -0.090 -0.022 RESID 45 (G): 3.300 ----- 1.359 1.926 ----- -0.099 RESID 46 (S): -3.325 -0.043 -0.616 -0.135 0.949 0.148 RESID 47 (A): -4.904 0.194 0.016 0.159 2.681 0.299 RESID 48 (T): -1.968 -0.396 -0.225 0.119 -0.134 -0.465 RESID 49 (V): 7.095 0.132 -0.860 -0.260 0.986 0.127 RESID 50 (K): 1.347 0.775 1.744 0.015 -0.260 0.116 RESID 51 (Y): 2.663 0.431 -1.706 -0.345 0.230 0.684 RESID 52 (V): 0.979 0.089 0.290 -0.463 0.694 -0.331 RESID 53 (P): ----- -0.314 -1.107 -1.125 0.019 ----- RESID 54 (S): -2.778 0.012 -1.245 -0.582 -0.497 -0.423 RESID 55 (V): 2.174 0.112 -1.491 -0.477 1.774 0.703 RESID 56 (V): 2.702 0.369 -3.762 -0.368 2.205 -0.168 RESID 57 (C): -1.855 0.333 0.858 -0.472 0.465 -0.728 RESID 58 (L): 0.708 -0.105 0.431 -0.663 -0.437 -0.149 RESID 59 (Q): 3.835 0.236 0.624 0.646 -0.093 0.593 RESID 60 (Q): 0.872 0.236 0.816 0.315 0.342 0.245 RESID 61 (V): 0.358 -0.252 -0.658 0.677 -0.295 -0.033 RESID 62 (C): -1.692 -0.213 0.470 0.639 -0.261 -0.129 RESID 63 (H): 3.583 0.178 0.567 1.151 0.980 0.137 RESID 64 (Q): 1.439 -0.073 0.508 0.296 -0.906 0.324 RESID 65 (I): 6.407 -0.705 0.944 3.509 0.484 0.525 RESID 66 (G): -0.368 ----- 2.145 -0.355 ----- -0.203 RESID 67 (D): 0.987 0.015 -0.052 0.200 0.623 -0.315 RESID 68 (M): -0.626 -0.155 -1.117 1.880 1.708 0.114 RESID 69 (G): -2.653 ----- -0.599 -0.199 ----- 0.086 RESID 70 (F): -1.311 0.186 -0.752 -1.185 -0.012 -0.644 RESID 71 (E): -2.244 -0.156 0.503 1.384 -1.936 -0.404 RESID 72 (A): 3.970 0.521 0.114 -0.842 0.679 0.534 RESID 73 (S): -0.576 -0.129 -0.390 0.412 -0.014 0.306 RESID 74 (I): -1.183 -0.570 0.444 1.903 -0.865 0.274 RESID 75 (A): 0.614 -0.309 0.610 1.452 -2.443 -0.620 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 71 Average Difference: -0.308 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 77 Average Difference: -0.027 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 74 Average Difference: -0.163 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 73 Average Difference: -0.252 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 2.377 ppm Count: 67 Average Difference: -0.307 +/- 2.375 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 71 Average Difference: -0.057 +/- 0.518 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 107.106 2.553 RESID 2 (G): C 174.061 174.061 174.037 0.024 RESID 2 (G): CA 45.651 45.651 44.880 0.771 RESID 2 (G): H 8.539 8.539 8.171 0.368 RESID 3 (H): N 120.603 120.603 121.564 -0.961 RESID 3 (H): HA 4.409 4.409 4.613 -0.204 RESID 3 (H): C 176.072 176.072 174.993 1.079 RESID 3 (H): CA 56.011 56.011 55.386 0.625 RESID 3 (H): CB 33.362 33.362 30.671 2.691 RESID 3 (H): H 8.030 8.030 8.346 -0.316 RESID 4 (M): N 124.310 124.310 122.961 1.349 RESID 4 (M): C 176.179 176.179 176.431 -0.252 RESID 4 (M): CA 61.071 61.071 54.085 6.986 RESID 4 (M): CB 38.720 38.720 32.783 5.937 RESID 4 (M): H 8.410 8.410 8.640 -0.230 RESID 5 (Q): HA 4.296 4.296 4.427 -0.131 RESID 5 (Q): C 174.687 174.687 175.233 -0.546 RESID 5 (Q): CA 56.218 56.218 55.027 1.191 RESID 5 (Q): CB 29.561 29.561 29.477 0.084 RESID 6 (V): N 120.095 120.095 122.865 -2.770 RESID 6 (V): HA 4.347 4.347 4.010 0.338 RESID 6 (V): C 174.807 174.807 175.042 -0.235 RESID 6 (V): CA 61.418 61.418 61.461 -0.043 RESID 6 (V): CB 34.320 34.320 31.321 2.999 RESID 6 (V): H 7.942 7.942 8.471 -0.529 RESID 7 (A): N 130.230 130.230 131.716 -1.486 RESID 7 (A): HA 4.635 4.635 4.702 -0.067 RESID 7 (A): C 174.913 174.913 175.656 -0.743 RESID 7 (A): CA 50.684 50.684 50.755 -0.071 RESID 7 (A): CB 21.637 21.637 21.216 0.421 RESID 7 (A): H 8.952 8.952 7.965 0.987 RESID 8 (T): N 114.219 114.219 113.170 1.049 RESID 8 (T): HA 5.594 5.594 5.313 0.281 RESID 8 (T): C 174.846 174.846 174.346 0.500 RESID 8 (T): CA 61.524 61.524 60.157 1.367 RESID 8 (T): CB 71.228 71.228 70.071 1.157 RESID 8 (T): H 8.211 8.211 8.217 -0.006 RESID 9 (S): N 121.231 121.231 122.023 -0.792 RESID 9 (S): HA 5.049 5.049 5.176 -0.127 RESID 9 (S): C 172.023 172.023 173.603 -1.580 RESID 9 (S): CA 57.822 57.822 57.084 0.738 RESID 9 (S): CB 67.178 67.178 67.111 0.067 RESID 9 (S): H 9.329 9.329 9.159 0.170 RESID 10 (T): N 119.646 119.646 115.721 3.925 RESID 10 (T): HA 5.423 5.423 5.560 -0.137 RESID 10 (T): C 173.754 173.754 173.097 0.657 RESID 10 (T): CA 61.591 61.591 60.096 1.495 RESID 10 (T): CB 70.230 70.230 71.192 -0.962 RESID 10 (T): H 8.790 8.790 9.120 -0.330 RESID 11 (V): N 122.726 122.726 124.082 -1.356 RESID 11 (V): HA 4.688 4.688 5.168 -0.480 RESID 11 (V): C 174.940 174.940 173.738 1.202 RESID 11 (V): CA 59.487 59.487 59.830 -0.343 RESID 11 (V): CB 35.207 35.207 36.055 -0.848 RESID 11 (V): H 8.973 8.973 9.079 -0.106 RESID 12 (R): N 127.240 127.240 128.690 -1.450 RESID 12 (R): HA 4.551 4.551 5.040 -0.489 RESID 12 (R): C 175.632 175.632 175.207 0.425 RESID 12 (R): CA 55.731 55.731 54.794 0.937 RESID 12 (R): CB 31.020 31.020 31.844 -0.824 RESID 12 (R): H 9.274 9.274 9.146 0.128 RESID 13 (I): N 123.234 123.234 121.801 1.433 RESID 13 (I): HA 4.741 4.741 4.791 -0.050 RESID 13 (I): C 174.540 174.540 174.967 -0.427 RESID 13 (I): CA 60.978 60.978 60.514 0.464 RESID 13 (I): CB 41.487 41.487 41.018 0.469 RESID 13 (I): H 8.210 8.210 8.730 -0.520 RESID 14 (L): N 128.287 128.287 129.142 -0.855 RESID 14 (L): HA 4.765 4.765 4.857 -0.092 RESID 14 (L): C 177.391 177.391 174.715 2.676 RESID 14 (L): CA 54.107 54.107 53.865 0.242 RESID 14 (L): CB 43.616 43.616 45.668 -2.052 RESID 14 (L): H 9.146 9.146 9.122 0.024 RESID 15 (G): N 107.835 107.835 110.295 -2.460 RESID 15 (G): C 175.726 175.726 174.224 1.502 RESID 15 (G): CA 45.344 45.344 45.366 -0.022 RESID 15 (G): H 8.515 8.515 7.850 0.665 RESID 16 (M): N 120.244 120.244 118.684 1.560 RESID 16 (M): HA 4.699 4.699 4.372 0.327 RESID 16 (M): C 177.404 177.404 176.405 0.999 RESID 16 (M): CA 57.116 57.116 57.799 -0.683 RESID 16 (M): CB 34.852 34.852 33.162 1.690 RESID 16 (M): H 8.925 8.925 8.660 0.265 RESID 17 (T): C 174.700 174.700 174.323 0.377 RESID 17 (T): CA 62.736 62.736 61.744 0.992 RESID 17 (T): CB 64.427 64.427 70.232 -5.805 RESID 18 (C): N 120.513 120.513 126.252 -5.739 RESID 18 (C): HA 4.423 4.423 4.095 0.328 RESID 18 (C): C 177.431 177.431 176.622 0.809 RESID 18 (C): CA 55.507 55.507 61.624 -6.117 RESID 18 (C): CB 42.264 42.264 28.305 13.959 RESID 18 (C): H 8.691 8.691 9.066 -0.375 RESID 19 (Q): N 121.231 121.231 120.360 0.871 RESID 19 (Q): HA 4.338 4.338 4.045 0.293 RESID 19 (Q): C 175.832 175.832 177.697 -1.865 RESID 19 (Q): CA 56.583 56.583 59.055 -2.472 RESID 19 (Q): CB 30.678 30.678 28.209 2.469 RESID 19 (Q): H 8.342 8.342 8.772 -0.430 RESID 20 (S): N 116.089 116.089 115.785 0.304 RESID 20 (S): HA 4.381 4.381 4.178 0.203 RESID 20 (S): C 177.004 177.004 176.357 0.647 RESID 20 (S): H 7.953 7.953 8.478 -0.525 RESID 21 (C): N 125.147 125.147 118.642 6.505 RESID 21 (C): HA 4.082 4.082 3.800 0.282 RESID 21 (C): C 177.004 177.004 176.256 0.748 RESID 21 (C): CA 63.162 63.162 60.372 2.790 RESID 21 (C): CB 28.854 28.854 25.164 3.690 RESID 21 (C): H 7.854 7.854 7.056 0.798 RESID 22 (V): N 118.062 118.062 122.831 -4.769 RESID 22 (V): HA 4.352 4.352 3.402 0.950 RESID 22 (V): C 177.178 177.178 177.918 -0.740 RESID 22 (V): CA 66.545 66.545 66.942 -0.397 RESID 22 (V): CB 31.730 31.730 31.256 0.474 RESID 22 (V): H 6.834 6.834 7.824 -0.990 RESID 23 (K): N 117.823 117.823 119.944 -2.121 RESID 23 (K): HA 4.082 4.082 3.811 0.271 RESID 23 (K): C 178.456 178.456 178.418 0.038 RESID 23 (K): CA 58.794 58.794 60.141 -1.347 RESID 23 (K): CB 32.439 32.439 32.151 0.288 RESID 23 (K): H 7.936 7.936 8.341 -0.405 RESID 24 (S): N 113.895 113.895 115.130 -1.235 RESID 24 (S): HA 4.068 4.068 4.192 -0.124 RESID 24 (S): C 177.364 177.364 176.697 0.667 RESID 24 (S): CA 62.017 62.017 61.998 0.019 RESID 24 (S): CB 62.600 62.600 63.021 -0.421 RESID 24 (S): H 8.062 8.062 7.880 0.182 RESID 25 (I): N 122.845 122.845 117.155 5.690 RESID 25 (I): HA 3.542 3.542 3.811 -0.269 RESID 25 (I): C 177.537 177.537 177.227 0.310 RESID 25 (I): CA 66.012 66.012 64.046 1.966 RESID 25 (I): CB 38.791 38.791 37.410 1.381 RESID 25 (I): H 7.888 7.888 8.022 -0.134 RESID 26 (E): N 118.630 118.630 123.127 -4.497 RESID 26 (E): HA 3.628 3.628 3.961 -0.333 RESID 26 (E): C 180.041 180.041 178.385 1.656 RESID 26 (E): CA 61.178 61.178 59.433 1.745 RESID 26 (E): CB 29.601 29.601 29.207 0.394 RESID 26 (E): H 8.519 8.519 8.339 0.180 RESID 27 (D): N 119.676 119.676 119.862 -0.186 RESID 27 (D): HA 4.338 4.338 4.345 -0.007 RESID 27 (D): C 178.070 178.070 178.604 -0.534 RESID 27 (D): CA 57.529 57.529 57.639 -0.110 RESID 27 (D): CB 40.423 40.423 40.995 -0.572 RESID 27 (D): H 8.973 8.973 8.207 0.766 RESID 28 (R): N 118.092 118.092 119.517 -1.425 RESID 28 (R): HA 4.181 4.181 4.074 0.107 RESID 28 (R): C 179.296 179.296 178.897 0.399 RESID 28 (R): CA 58.595 58.595 58.614 -0.019 RESID 28 (R): CB 30.310 30.310 29.840 0.470 RESID 28 (R): H 7.630 7.630 7.733 -0.103 RESID 29 (I): N 116.597 116.597 118.710 -2.113 RESID 29 (I): HA 3.947 3.947 3.858 0.089 RESID 29 (I): C 177.777 177.777 177.817 -0.040 RESID 29 (I): CA 60.685 60.685 63.238 -2.553 RESID 29 (I): CB 35.278 35.278 36.807 -1.529 RESID 29 (I): H 8.427 8.427 8.253 0.174 RESID 30 (S): N 113.160 113.160 115.211 -2.051 RESID 30 (S): HA 4.049 4.049 4.188 -0.139 RESID 30 (S): C 173.941 173.941 175.651 -1.710 RESID 30 (S): CA 62.110 62.110 61.545 0.565 RESID 30 (S): CB 62.884 62.884 63.389 -0.505 RESID 30 (S): H 8.236 8.236 7.918 0.318 RESID 31 (N): N 115.520 115.520 117.303 -1.783 RESID 31 (N): HA 4.774 4.774 4.583 0.191 RESID 31 (N): C 175.046 175.046 174.989 0.057 RESID 31 (N): CA 53.547 53.547 54.830 -1.283 RESID 31 (N): CB 39.997 39.997 38.911 1.085 RESID 31 (N): H 6.919 6.919 7.837 -0.918 RESID 32 (L): N 122.666 122.666 120.954 1.712 RESID 32 (L): HA 4.336 4.336 4.394 -0.058 RESID 32 (L): C 177.071 177.071 175.900 1.171 RESID 32 (L): CA 54.839 54.839 54.118 0.721 RESID 32 (L): CB 41.807 41.807 43.110 -1.303 RESID 32 (L): H 7.620 7.620 7.135 0.485 RESID 33 (K): N 125.955 125.955 127.933 -1.978 RESID 33 (K): HA 4.054 4.054 4.151 -0.097 RESID 33 (K): C 176.698 176.698 177.064 -0.366 RESID 33 (K): CA 57.982 57.982 57.644 0.338 RESID 33 (K): CB 31.942 31.942 32.891 -0.949 RESID 33 (K): H 8.451 8.451 8.439 0.012 RESID 34 (G): N 110.541 110.541 112.111 -1.570 RESID 34 (G): C 173.381 173.381 173.188 0.193 RESID 34 (G): CA 45.544 45.544 44.757 0.787 RESID 34 (G): H 8.616 8.616 8.678 -0.062 RESID 35 (I): N 119.258 119.258 120.123 -0.865 RESID 35 (I): HA 4.272 4.272 4.469 -0.197 RESID 35 (I): C 176.352 176.352 174.647 1.705 RESID 35 (I): CA 58.608 58.608 61.283 -2.675 RESID 35 (I): CB 35.029 35.029 38.824 -3.795 RESID 35 (I): H 7.580 7.580 7.505 0.075 RESID 36 (I): N 130.708 130.708 128.658 2.050 RESID 36 (I): HA 4.081 4.081 4.352 -0.271 RESID 36 (I): C 176.298 176.298 176.127 0.171 RESID 36 (I): CA 61.791 61.791 61.963 -0.172 RESID 36 (I): CB 38.152 38.152 39.544 -1.392 RESID 36 (I): H 9.244 9.244 8.717 0.527 RESID 37 (S): N 111.336 111.336 114.453 -3.117 RESID 37 (S): HA 4.613 4.613 4.810 -0.197 RESID 37 (S): C 171.809 171.809 172.258 -0.449 RESID 37 (S): CA 57.636 57.636 57.468 0.168 RESID 37 (S): CB 64.729 64.729 66.475 -1.746 RESID 37 (S): H 8.002 8.002 7.810 0.192 RESID 38 (M): N 123.742 123.742 122.207 1.535 RESID 38 (M): HA 5.006 5.006 4.930 0.076 RESID 38 (M): C 172.755 172.755 174.545 -1.790 RESID 38 (M): CA 54.719 54.719 55.325 -0.606 RESID 38 (M): CB 35.562 35.562 36.145 -0.583 RESID 38 (M): H 8.651 8.651 8.688 -0.037 RESID 39 (K): N 126.343 126.343 126.926 -0.583 RESID 39 (K): HA 4.954 4.954 4.799 0.155 RESID 39 (K): C 175.872 175.872 174.546 1.326 RESID 39 (K): CA 53.907 53.907 55.275 -1.368 RESID 39 (K): CB 34.604 34.604 35.073 -0.469 RESID 39 (K): H 8.173 8.173 9.137 -0.964 RESID 40 (V): N 131.217 131.217 120.551 10.666 RESID 40 (V): HA 4.267 4.267 4.566 -0.299 RESID 40 (V): C 174.327 174.327 174.781 -0.454 RESID 40 (V): CA 61.899 61.899 59.679 2.220 RESID 40 (V): CB 32.617 32.617 33.617 -1.000 RESID 40 (V): H 10.339 10.339 8.411 1.928 RESID 41 (S): N 121.440 121.440 120.240 1.200 RESID 41 (S): HA 4.878 4.878 4.804 0.074 RESID 41 (S): C 175.179 175.179 174.157 1.022 RESID 41 (S): CA 55.359 55.359 56.766 -1.407 RESID 41 (S): CB 63.381 63.381 64.257 -0.876 RESID 41 (S): H 9.122 9.122 8.184 0.938 RESID 42 (L): N 131.575 131.575 128.521 3.054 RESID 42 (L): HA 4.805 4.805 4.013 0.792 RESID 42 (L): C 179.189 179.189 178.663 0.526 RESID 42 (L): CA 58.262 58.262 57.414 0.848 RESID 42 (L): CB 41.913 41.913 42.086 -0.173 RESID 42 (L): H 9.139 9.139 8.844 0.295 RESID 43 (E): N 117.524 117.524 118.136 -0.612 RESID 43 (E): HA 4.805 4.805 4.016 0.789 RESID 43 (E): C 178.456 178.456 178.329 0.127 RESID 43 (E): CA 59.926 59.926 58.601 1.325 RESID 43 (E): CB 29.317 29.317 29.099 0.218 RESID 43 (E): H 9.041 9.041 8.407 0.634 RESID 44 (Q): N 113.278 113.278 116.693 -3.415 RESID 44 (Q): HA 4.336 4.336 4.248 0.088 RESID 44 (Q): C 176.765 176.765 177.138 -0.373 RESID 44 (Q): CA 55.545 55.545 56.336 -0.791 RESID 44 (Q): CB 29.601 29.601 29.506 0.095 RESID 44 (Q): H 7.651 7.651 7.554 0.097 RESID 45 (G): N 110.453 110.453 107.361 3.092 RESID 45 (G): C 174.487 174.487 173.703 0.784 RESID 45 (G): CA 47.342 47.342 45.624 1.718 RESID 45 (G): H 7.884 7.884 7.958 -0.074 RESID 46 (S): N 111.130 111.130 115.684 -4.554 RESID 46 (S): HA 5.412 5.412 5.466 -0.054 RESID 46 (S): C 171.503 171.503 172.224 -0.721 RESID 46 (S): CA 56.544 56.544 56.971 -0.427 RESID 46 (S): CB 66.327 66.327 67.010 -0.683 RESID 46 (S): H 7.807 7.807 7.520 0.287 RESID 47 (A): N 120.663 120.663 124.094 -3.431 RESID 47 (A): HA 5.295 5.295 4.785 0.510 RESID 47 (A): C 175.806 175.806 175.759 0.047 RESID 47 (A): CA 50.352 50.352 50.447 -0.095 RESID 47 (A): CB 24.951 24.951 22.097 2.854 RESID 47 (A): H 9.349 9.349 9.176 0.173 RESID 48 (T): N 117.344 117.344 119.941 -2.597 RESID 48 (T): HA 4.880 4.880 5.464 -0.584 RESID 48 (T): C 173.847 173.847 173.638 0.209 RESID 48 (T): CA 62.163 62.163 61.255 0.908 RESID 48 (T): CB 69.698 69.698 70.319 -0.621 RESID 48 (T): H 8.634 8.634 9.054 -0.420 RESID 49 (V): N 129.782 129.782 122.169 7.613 RESID 49 (V): HA 4.858 4.858 4.762 0.096 RESID 49 (V): C 173.208 173.208 173.580 -0.372 RESID 49 (V): CA 59.860 59.860 59.635 0.225 RESID 49 (V): CB 34.852 34.852 35.059 -0.207 RESID 49 (V): H 9.400 9.400 9.387 0.013 RESID 50 (K): N 128.107 128.107 124.815 3.292 RESID 50 (K): HA 5.924 5.924 5.237 0.687 RESID 50 (K): C 176.671 176.671 174.968 1.703 RESID 50 (K): CA 55.052 55.052 54.872 0.180 RESID 50 (K): CB 34.355 34.355 34.890 -0.535 RESID 50 (K): H 8.997 8.997 9.033 -0.036 RESID 51 (Y): N 124.310 124.310 122.055 2.255 RESID 51 (Y): HA 5.551 5.551 5.400 0.151 RESID 51 (Y): C 171.343 171.343 173.202 -1.859 RESID 51 (Y): CA 55.492 55.492 55.744 -0.252 RESID 51 (Y): CB 41.452 41.452 41.138 0.314 RESID 51 (Y): H 9.478 9.478 8.381 1.097 RESID 52 (V): N 122.068 122.068 120.714 1.354 RESID 52 (V): HA 4.720 4.720 4.326 0.394 RESID 52 (V): C 176.045 176.045 175.864 0.181 RESID 52 (V): CA 59.580 59.580 60.146 -0.566 RESID 52 (V): CB 32.688 32.688 31.173 1.515 RESID 52 (V): H 8.702 8.702 8.645 0.057 RESID 53 (P): HA 4.367 4.367 4.708 -0.341 RESID 53 (P): C 177.111 177.111 179.008 -1.897 RESID 53 (P): CA 64.341 64.341 65.369 -1.028 RESID 53 (P): CB 31.940 31.940 32.065 -0.125 RESID 54 (S): N 109.924 109.924 112.935 -3.011 RESID 54 (S): HA 4.345 4.345 4.282 0.063 RESID 54 (S): C 174.580 174.580 175.856 -1.276 RESID 54 (S): CA 59.726 59.726 60.752 -1.026 RESID 54 (S): CB 62.635 62.635 63.129 -0.494 RESID 54 (S): H 7.898 7.898 8.215 -0.317 RESID 55 (V): N 121.919 121.919 120.489 1.430 RESID 55 (V): HA 4.123 4.123 3.995 0.128 RESID 55 (V): C 174.607 174.607 176.357 -1.750 RESID 55 (V): CA 63.721 63.721 64.424 -0.703 RESID 55 (V): CB 34.568 34.568 32.563 2.005 RESID 55 (V): H 8.163 8.163 7.593 0.570 RESID 56 (V): N 121.380 121.380 118.483 2.897 RESID 56 (V): HA 4.571 4.571 4.535 0.036 RESID 56 (V): C 170.477 170.477 175.136 -4.659 RESID 56 (V): CA 59.833 59.833 60.339 -0.506 RESID 56 (V): CB 35.420 35.420 32.301 3.119 RESID 56 (V): H 8.254 8.254 8.176 0.078 RESID 57 (C): N 121.201 121.201 124.069 -2.868 RESID 57 (C): HA 5.104 5.104 5.000 0.104 RESID 57 (C): C 176.591 176.591 176.186 0.405 RESID 57 (C): CA 55.625 55.625 55.762 -0.137 RESID 57 (C): CB 30.878 30.878 30.568 0.310 RESID 57 (C): H 7.885 7.885 8.169 -0.284 RESID 58 (L): N 125.028 125.028 123.205 1.823 RESID 58 (L): HA 3.628 3.628 4.011 -0.383 RESID 58 (L): C 179.335 179.335 179.386 -0.051 RESID 58 (L): CA 57.405 57.405 58.346 -0.941 RESID 58 (L): CB 41.308 41.308 41.789 -0.481 RESID 58 (L): H 8.555 8.555 8.757 -0.202 RESID 59 (Q): N 120.812 120.812 117.436 3.376 RESID 59 (Q): HA 3.969 3.969 4.035 -0.066 RESID 59 (Q): C 178.629 178.629 178.480 0.149 RESID 59 (Q): CA 59.753 59.753 58.946 0.807 RESID 59 (Q): CB 27.888 27.888 27.758 0.130 RESID 59 (Q): H 9.081 9.081 8.659 0.422 RESID 60 (Q): N 120.513 120.513 120.490 0.023 RESID 60 (Q): HA 4.161 4.161 4.038 0.123 RESID 60 (Q): C 179.002 179.002 178.435 0.567 RESID 60 (Q): CA 58.887 58.887 59.254 -0.367 RESID 60 (Q): CB 28.749 28.749 28.480 0.269 RESID 60 (Q): H 7.793 7.793 7.586 0.207 RESID 61 (V): N 119.886 119.886 119.997 -0.111 RESID 61 (V): HA 3.294 3.294 3.911 -0.617 RESID 61 (V): C 177.564 177.564 178.430 -0.866 RESID 61 (V): CA 67.104 67.104 66.044 1.060 RESID 61 (V): CB 31.233 31.233 31.751 -0.518 RESID 61 (V): H 7.359 7.359 7.755 -0.396 RESID 62 (C): N 116.059 116.059 117.289 -1.230 RESID 62 (C): HA 3.804 3.804 3.956 -0.152 RESID 62 (C): C 177.630 177.630 176.327 1.303 RESID 62 (C): CA 64.667 64.667 65.033 -0.366 RESID 62 (C): CB 26.513 26.513 27.114 -0.601 RESID 62 (C): H 8.034 8.034 8.201 -0.167 RESID 63 (H): N 121.440 121.440 119.836 1.604 RESID 63 (H): HA 4.423 4.423 4.198 0.225 RESID 63 (H): C 178.097 178.097 177.649 0.448 RESID 63 (H): CA 59.340 59.340 60.568 -1.228 RESID 63 (H): CB 30.381 30.381 30.008 0.373 RESID 63 (H): H 8.430 8.430 8.273 0.157 RESID 64 (Q): N 118.839 118.839 118.297 0.542 RESID 64 (Q): HA 4.027 4.027 4.000 0.027 RESID 64 (Q): C 178.536 178.536 178.592 -0.056 RESID 64 (Q): CA 59.340 59.340 58.989 0.351 RESID 64 (Q): CB 28.110 28.110 28.767 -0.656 RESID 64 (Q): H 8.102 8.102 8.172 -0.070 RESID 65 (I): N 119.228 119.228 119.138 0.090 RESID 65 (I): HA 3.685 3.685 4.042 -0.357 RESID 65 (I): C 178.656 178.656 177.360 1.296 RESID 65 (I): CA 66.052 66.052 62.893 3.159 RESID 65 (I): CB 38.365 38.365 38.318 0.047 RESID 65 (I): H 7.858 7.858 7.522 0.336 RESID 66 (G): N 109.453 109.453 107.909 1.544 RESID 66 (G): C 178.643 178.643 176.152 2.491 RESID 66 (G): CA 47.102 47.102 47.289 -0.187 RESID 66 (G): H 8.379 8.379 8.360 0.019 RESID 67 (D): N 123.114 123.114 120.755 2.359 RESID 67 (D): HA 4.464 4.464 4.274 0.190 RESID 67 (D): C 177.497 177.497 177.701 -0.204 RESID 67 (D): CA 56.557 56.557 56.056 0.501 RESID 67 (D): CB 41.097 41.097 40.863 0.234 RESID 67 (D): H 8.091 8.091 8.066 0.025 RESID 68 (M): N 115.939 115.939 116.273 -0.334 RESID 68 (M): HA 4.297 4.297 4.385 -0.088 RESID 68 (M): C 175.739 175.739 176.930 -1.191 RESID 68 (M): CA 56.490 56.490 55.257 1.233 RESID 68 (M): CB 34.355 34.355 32.644 1.711 RESID 68 (M): H 7.576 7.576 7.515 0.061 RESID 69 (G): N 104.775 104.775 106.961 -2.186 RESID 69 (G): C 173.328 173.328 173.739 -0.411 RESID 69 (G): CA 44.785 44.785 44.676 0.109 RESID 69 (G): H 7.880 7.880 7.799 0.081 RESID 70 (F): N 118.809 118.809 120.237 -1.428 RESID 70 (F): HA 4.912 4.912 4.657 0.255 RESID 70 (F): C 173.768 173.768 174.532 -0.764 RESID 70 (F): CA 56.158 56.158 57.096 -0.938 RESID 70 (F): CB 40.636 40.636 40.482 0.154 RESID 70 (F): H 6.905 6.905 7.620 -0.715 RESID 71 (E): N 119.497 119.497 123.491 -3.994 RESID 71 (E): HA 4.581 4.581 4.467 0.114 RESID 71 (E): C 174.993 174.993 174.876 0.117 RESID 71 (E): CA 56.212 56.212 55.798 0.414 RESID 71 (E): CB 31.375 31.375 31.619 -0.243 RESID 71 (E): H 8.081 8.081 8.430 -0.349 RESID 72 (A): N 129.662 129.662 126.736 2.926 RESID 72 (A): HA 5.835 5.835 5.236 0.599 RESID 72 (A): C 176.179 176.179 175.938 0.241 RESID 72 (A): CA 49.992 49.992 50.685 -0.693 RESID 72 (A): CB 22.964 22.964 22.312 0.652 RESID 72 (A): H 8.925 8.925 8.148 0.777 RESID 73 (S): N 114.042 114.042 115.628 -1.586 RESID 73 (S): HA 4.716 4.716 4.869 -0.153 RESID 73 (S): C 172.675 172.675 173.394 -0.719 RESID 73 (S): CA 57.156 57.156 56.891 0.265 RESID 73 (S): CB 65.581 65.581 65.455 0.126 RESID 73 (S): H 8.794 8.794 8.523 0.271 RESID 74 (I): N 122.487 122.487 120.731 1.756 RESID 74 (I): HA 3.976 3.976 5.321 -1.345 RESID 74 (I): C 176.045 176.045 174.689 1.356 RESID 74 (I): CA 62.576 62.576 58.588 3.988 RESID 74 (I): CB 38.471 38.471 41.058 -2.587 RESID 74 (I): H 8.813 8.813 8.345 0.468 RESID 75 (A): N 131.516 131.516 126.134 5.382 RESID 75 (A): HA 4.464 4.464 4.661 -0.197 RESID 75 (A): C 176.045 176.045 175.545 0.500 RESID 75 (A): CA 52.229 52.229 51.755 0.474 RESID 75 (A): CB 19.842 19.842 21.719 -1.877 RESID 75 (A): H 8.400 8.400 9.047 -0.647 N HA C CA CB H RESID 3 (H): -0.961 -0.204 1.079 0.625 2.691 -0.316 RESID 4 (M): 1.349 ----- -0.252 6.986 5.937 -0.230 RESID 5 (Q): ----- -0.131 -0.546 1.191 0.084 ----- RESID 6 (V): -2.770 0.338 -0.235 -0.043 2.999 -0.529 RESID 7 (A): -1.486 -0.067 -0.743 -0.071 0.421 0.987 RESID 8 (T): 1.049 0.281 0.500 1.367 1.157 -0.006 RESID 9 (S): -0.792 -0.127 -1.580 0.738 0.067 0.170 RESID 10 (T): 3.925 -0.137 0.657 1.495 -0.962 -0.330 RESID 11 (V): -1.356 -0.480 1.202 -0.343 -0.848 -0.106 RESID 12 (R): -1.450 -0.489 0.425 0.937 -0.824 0.128 RESID 13 (I): 1.433 -0.050 -0.427 0.464 0.469 -0.520 RESID 14 (L): -0.855 -0.092 2.676 0.242 -2.052 0.024 RESID 15 (G): -2.460 ----- 1.502 -0.022 ----- 0.665 RESID 16 (M): 1.560 0.327 0.999 -0.683 1.690 0.265 RESID 17 (T): ----- ----- 0.377 0.992 -5.805 ----- RESID 18 (C): -5.739 0.328 0.809 -6.117 13.959 -0.375 RESID 19 (Q): 0.871 0.293 -1.865 -2.472 2.469 -0.430 RESID 20 (S): 0.304 0.203 0.647 ----- ----- -0.525 RESID 21 (C): 6.505 0.282 0.748 2.790 3.690 0.798 RESID 22 (V): -4.769 0.950 -0.740 -0.397 0.474 -0.990 RESID 23 (K): -2.121 0.271 0.038 -1.347 0.288 -0.405 RESID 24 (S): -1.235 -0.124 0.667 0.019 -0.421 0.182 RESID 25 (I): 5.690 -0.269 0.310 1.966 1.381 -0.134 RESID 26 (E): -4.497 -0.333 1.656 1.745 0.394 0.180 RESID 27 (D): -0.186 -0.007 -0.534 -0.110 -0.572 0.766 RESID 28 (R): -1.425 0.107 0.399 -0.019 0.470 -0.103 RESID 29 (I): -2.113 0.089 -0.040 -2.553 -1.529 0.174 RESID 30 (S): -2.051 -0.139 -1.710 0.565 -0.505 0.318 RESID 31 (N): -1.783 0.191 0.057 -1.283 1.085 -0.918 RESID 32 (L): 1.712 -0.058 1.171 0.721 -1.303 0.485 RESID 33 (K): -1.978 -0.097 -0.366 0.338 -0.949 0.012 RESID 34 (G): -1.570 ----- 0.193 0.787 ----- -0.062 RESID 35 (I): -0.865 -0.197 1.705 -2.675 -3.795 0.075 RESID 36 (I): 2.050 -0.271 0.171 -0.172 -1.392 0.527 RESID 37 (S): -3.117 -0.197 -0.449 0.168 -1.746 0.192 RESID 38 (M): 1.535 0.076 -1.790 -0.606 -0.583 -0.037 RESID 39 (K): -0.583 0.155 1.326 -1.368 -0.469 -0.964 RESID 40 (V): 10.666 -0.299 -0.454 2.220 -1.000 1.928 RESID 41 (S): 1.200 0.074 1.022 -1.407 -0.876 0.938 RESID 42 (L): 3.054 0.792 0.526 0.848 -0.173 0.295 RESID 43 (E): -0.612 0.789 0.127 1.325 0.218 0.634 RESID 44 (Q): -3.415 0.088 -0.373 -0.791 0.095 0.097 RESID 45 (G): 3.092 ----- 0.784 1.718 ----- -0.074 RESID 46 (S): -4.554 -0.054 -0.721 -0.427 -0.683 0.287 RESID 47 (A): -3.431 0.510 0.047 -0.095 2.854 0.173 RESID 48 (T): -2.597 -0.584 0.209 0.908 -0.621 -0.420 RESID 49 (V): 7.613 0.096 -0.372 0.225 -0.207 0.013 RESID 50 (K): 3.292 0.687 1.703 0.180 -0.535 -0.036 RESID 51 (Y): 2.255 0.151 -1.859 -0.252 0.314 1.097 RESID 52 (V): 1.354 0.394 0.181 -0.566 1.515 0.057 RESID 53 (P): ----- -0.341 -1.897 -1.028 -0.125 ----- RESID 54 (S): -3.011 0.063 -1.276 -1.026 -0.494 -0.317 RESID 55 (V): 1.430 0.128 -1.750 -0.703 2.005 0.570 RESID 56 (V): 2.897 0.036 -4.659 -0.506 3.119 0.078 RESID 57 (C): -2.868 0.104 0.405 -0.137 0.310 -0.284 RESID 58 (L): 1.823 -0.383 -0.051 -0.941 -0.481 -0.202 RESID 59 (Q): 3.376 -0.066 0.149 0.807 0.130 0.422 RESID 60 (Q): 0.023 0.123 0.567 -0.367 0.269 0.207 RESID 61 (V): -0.111 -0.617 -0.866 1.060 -0.518 -0.396 RESID 62 (C): -1.230 -0.152 1.303 -0.366 -0.601 -0.167 RESID 63 (H): 1.604 0.225 0.448 -1.228 0.373 0.157 RESID 64 (Q): 0.542 0.027 -0.056 0.351 -0.656 -0.070 RESID 65 (I): 0.090 -0.357 1.296 3.159 0.047 0.336 RESID 66 (G): 1.544 ----- 2.491 -0.187 ----- 0.019 RESID 67 (D): 2.359 0.190 -0.204 0.501 0.234 0.025 RESID 68 (M): -0.334 -0.088 -1.191 1.233 1.711 0.061 RESID 69 (G): -2.186 ----- -0.411 0.109 ----- 0.081 RESID 70 (F): -1.428 0.255 -0.764 -0.938 0.154 -0.715 RESID 71 (E): -3.994 0.114 0.117 0.414 -0.243 -0.349 RESID 72 (A): 2.926 0.599 0.241 -0.693 0.652 0.777 RESID 73 (S): -1.586 -0.153 -0.719 0.265 0.126 0.271 RESID 74 (I): 1.756 -1.345 1.356 3.988 -2.587 0.468 RESID 75 (A): 5.382 -0.197 0.500 0.474 -1.877 -0.647 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 71 Average Difference: -0.159 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 77 Average Difference: -0.040 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 74 Average Difference: -0.053 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.611 ppm Count: 73 Average Difference: -0.175 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 2.392 ppm Count: 67 Average Difference: -0.275 +/- 2.394 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 71 Average Difference: -0.066 +/- 0.498 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 107.830 1.829 RESID 2 (G): C 174.061 174.061 173.793 0.268 RESID 2 (G): CA 45.651 45.651 44.728 0.923 RESID 2 (G): H 8.539 8.539 8.265 0.274 RESID 3 (H): N 120.603 120.603 118.874 1.729 RESID 3 (H): HA 4.409 4.409 4.469 -0.060 RESID 3 (H): C 176.072 176.072 175.529 0.543 RESID 3 (H): CA 56.011 56.011 56.107 -0.096 RESID 3 (H): CB 33.362 33.362 31.054 2.308 RESID 3 (H): H 8.030 8.030 8.294 -0.264 RESID 4 (M): N 124.310 124.310 122.179 2.131 RESID 4 (M): C 176.179 176.179 176.937 -0.758 RESID 4 (M): CA 61.071 61.071 55.794 5.277 RESID 4 (M): CB 38.720 38.720 32.113 6.607 RESID 4 (M): H 8.410 8.410 8.674 -0.264 RESID 5 (Q): HA 4.296 4.296 4.179 0.117 RESID 5 (Q): C 174.687 174.687 176.027 -1.340 RESID 5 (Q): CA 56.218 56.218 57.376 -1.158 RESID 5 (Q): CB 29.561 29.561 28.901 0.660 RESID 6 (V): N 120.095 120.095 112.824 7.271 RESID 6 (V): HA 4.347 4.347 4.212 0.135 RESID 6 (V): C 174.807 174.807 174.497 0.310 RESID 6 (V): CA 61.418 61.418 60.156 1.262 RESID 6 (V): CB 34.320 34.320 33.186 1.134 RESID 6 (V): H 7.942 7.942 7.287 0.655 RESID 7 (A): N 130.230 130.230 126.624 3.606 RESID 7 (A): HA 4.635 4.635 4.814 -0.179 RESID 7 (A): C 174.913 174.913 175.512 -0.599 RESID 7 (A): CA 50.684 50.684 50.202 0.482 RESID 7 (A): CB 21.637 21.637 21.526 0.111 RESID 7 (A): H 8.952 8.952 8.535 0.417 RESID 8 (T): N 114.219 114.219 113.063 1.156 RESID 8 (T): HA 5.594 5.594 5.394 0.200 RESID 8 (T): C 174.846 174.846 174.187 0.659 RESID 8 (T): CA 61.524 61.524 59.696 1.828 RESID 8 (T): CB 71.228 71.228 71.034 0.194 RESID 8 (T): H 8.211 8.211 8.307 -0.096 RESID 9 (S): N 121.231 121.231 117.653 3.578 RESID 9 (S): HA 5.049 5.049 4.858 0.191 RESID 9 (S): C 172.023 172.023 172.902 -0.879 RESID 9 (S): CA 57.822 57.822 57.711 0.111 RESID 9 (S): CB 67.178 67.178 66.192 0.986 RESID 9 (S): H 9.329 9.329 8.855 0.474 RESID 10 (T): N 119.646 119.646 112.801 6.845 RESID 10 (T): HA 5.423 5.423 5.682 -0.259 RESID 10 (T): C 173.754 173.754 173.484 0.270 RESID 10 (T): CA 61.591 61.591 60.252 1.339 RESID 10 (T): CB 70.230 70.230 72.060 -1.830 RESID 10 (T): H 8.790 8.790 8.994 -0.204 RESID 11 (V): N 122.726 122.726 117.254 5.472 RESID 11 (V): HA 4.688 4.688 5.298 -0.610 RESID 11 (V): C 174.940 174.940 174.308 0.632 RESID 11 (V): CA 59.487 59.487 59.413 0.074 RESID 11 (V): CB 35.207 35.207 35.417 -0.210 RESID 11 (V): H 8.973 8.973 9.022 -0.049 RESID 12 (R): N 127.240 127.240 121.868 5.372 RESID 12 (R): HA 4.551 4.551 4.876 -0.325 RESID 12 (R): C 175.632 175.632 174.407 1.225 RESID 12 (R): CA 55.731 55.731 54.174 1.557 RESID 12 (R): CB 31.020 31.020 32.957 -1.937 RESID 12 (R): H 9.274 9.274 8.881 0.393 RESID 13 (I): N 123.234 123.234 123.251 -0.017 RESID 13 (I): HA 4.741 4.741 4.893 -0.152 RESID 13 (I): C 174.540 174.540 174.340 0.200 RESID 13 (I): CA 60.978 60.978 59.603 1.375 RESID 13 (I): CB 41.487 41.487 41.190 0.297 RESID 13 (I): H 8.210 8.210 7.811 0.399 RESID 14 (L): N 128.287 128.287 131.780 -3.493 RESID 14 (L): HA 4.765 4.765 4.929 -0.164 RESID 14 (L): C 177.391 177.391 174.587 2.804 RESID 14 (L): CA 54.107 54.107 53.770 0.337 RESID 14 (L): CB 43.616 43.616 45.111 -1.495 RESID 14 (L): H 9.146 9.146 9.292 -0.146 RESID 15 (G): N 107.835 107.835 112.029 -4.194 RESID 15 (G): C 175.726 175.726 174.145 1.581 RESID 15 (G): CA 45.344 45.344 45.565 -0.221 RESID 15 (G): H 8.515 8.515 7.962 0.553 RESID 16 (M): N 120.244 120.244 117.966 2.278 RESID 16 (M): HA 4.699 4.699 4.424 0.275 RESID 16 (M): C 177.404 177.404 176.084 1.320 RESID 16 (M): CA 57.116 57.116 57.069 0.048 RESID 16 (M): CB 34.852 34.852 33.080 1.772 RESID 16 (M): H 8.925 8.925 8.441 0.484 RESID 17 (T): C 174.700 174.700 174.344 0.356 RESID 17 (T): CA 62.736 62.736 60.347 2.389 RESID 17 (T): CB 64.427 64.427 71.200 -6.772 RESID 18 (C): N 120.513 120.513 126.458 -5.945 RESID 18 (C): HA 4.423 4.423 4.246 0.177 RESID 18 (C): C 177.431 177.431 176.551 0.880 RESID 18 (C): CA 55.507 55.507 61.157 -5.650 RESID 18 (C): CB 42.264 42.264 27.362 14.902 RESID 18 (C): H 8.691 8.691 9.105 -0.414 RESID 19 (Q): N 121.231 121.231 119.461 1.770 RESID 19 (Q): HA 4.338 4.338 4.133 0.205 RESID 19 (Q): C 175.832 175.832 178.107 -2.275 RESID 19 (Q): CA 56.583 56.583 59.560 -2.977 RESID 19 (Q): CB 30.678 30.678 27.782 2.896 RESID 19 (Q): H 8.342 8.342 8.787 -0.445 RESID 20 (S): N 116.089 116.089 115.634 0.455 RESID 20 (S): HA 4.381 4.381 4.252 0.129 RESID 20 (S): C 177.004 177.004 176.367 0.637 RESID 20 (S): H 7.953 7.953 8.506 -0.553 RESID 21 (C): N 125.147 125.147 118.845 6.302 RESID 21 (C): HA 4.082 4.082 3.601 0.481 RESID 21 (C): C 177.004 177.004 176.348 0.656 RESID 21 (C): CA 63.162 63.162 60.257 2.905 RESID 21 (C): CB 28.854 28.854 25.185 3.669 RESID 21 (C): H 7.854 7.854 7.077 0.777 RESID 22 (V): N 118.062 118.062 122.676 -4.614 RESID 22 (V): HA 4.352 4.352 3.412 0.940 RESID 22 (V): C 177.178 177.178 178.092 -0.914 RESID 22 (V): CA 66.545 66.545 66.807 -0.262 RESID 22 (V): CB 31.730 31.730 31.366 0.364 RESID 22 (V): H 6.834 6.834 7.751 -0.917 RESID 23 (K): N 117.823 117.823 119.848 -2.025 RESID 23 (K): HA 4.082 4.082 3.920 0.162 RESID 23 (K): C 178.456 178.456 179.284 -0.828 RESID 23 (K): CA 58.794 58.794 59.839 -1.044 RESID 23 (K): CB 32.439 32.439 32.160 0.279 RESID 23 (K): H 7.936 7.936 8.106 -0.170 RESID 24 (S): N 113.895 113.895 115.860 -1.965 RESID 24 (S): HA 4.068 4.068 4.185 -0.117 RESID 24 (S): C 177.364 177.364 176.600 0.764 RESID 24 (S): CA 62.017 62.017 61.529 0.488 RESID 24 (S): CB 62.600 62.600 62.846 -0.246 RESID 24 (S): H 8.062 8.062 7.870 0.192 RESID 25 (I): N 122.845 122.845 122.539 0.306 RESID 25 (I): HA 3.542 3.542 3.798 -0.256 RESID 25 (I): C 177.537 177.537 176.592 0.945 RESID 25 (I): CA 66.012 66.012 62.058 3.954 RESID 25 (I): CB 38.791 38.791 37.915 0.876 RESID 25 (I): H 7.888 7.888 8.156 -0.268 RESID 26 (E): N 118.630 118.630 121.615 -2.985 RESID 26 (E): HA 3.628 3.628 3.872 -0.244 RESID 26 (E): C 180.041 180.041 178.699 1.342 RESID 26 (E): CA 61.178 61.178 59.863 1.315 RESID 26 (E): CB 29.601 29.601 29.266 0.335 RESID 26 (E): H 8.519 8.519 8.164 0.355 RESID 27 (D): N 119.676 119.676 120.448 -0.772 RESID 27 (D): HA 4.338 4.338 4.331 0.007 RESID 27 (D): C 178.070 178.070 178.396 -0.326 RESID 27 (D): CA 57.529 57.529 57.454 0.075 RESID 27 (D): CB 40.423 40.423 40.941 -0.518 RESID 27 (D): H 8.973 8.973 7.801 1.172 RESID 28 (R): N 118.092 118.092 119.261 -1.169 RESID 28 (R): HA 4.181 4.181 4.104 0.077 RESID 28 (R): C 179.296 179.296 178.663 0.633 RESID 28 (R): CA 58.595 58.595 59.064 -0.469 RESID 28 (R): CB 30.310 30.310 30.441 -0.131 RESID 28 (R): H 7.630 7.630 7.344 0.286 RESID 29 (I): N 116.597 116.597 119.494 -2.897 RESID 29 (I): HA 3.947 3.947 3.758 0.189 RESID 29 (I): C 177.777 177.777 177.779 -0.002 RESID 29 (I): CA 60.685 60.685 64.543 -3.858 RESID 29 (I): CB 35.278 35.278 38.135 -2.857 RESID 29 (I): H 8.427 8.427 8.354 0.073 RESID 30 (S): N 113.160 113.160 116.180 -3.020 RESID 30 (S): HA 4.049 4.049 4.163 -0.114 RESID 30 (S): C 173.941 173.941 175.805 -1.864 RESID 30 (S): CA 62.110 62.110 61.330 0.780 RESID 30 (S): CB 62.884 62.884 63.066 -0.183 RESID 30 (S): H 8.236 8.236 8.437 -0.201 RESID 31 (N): N 115.520 115.520 119.269 -3.749 RESID 31 (N): HA 4.774 4.774 4.632 0.142 RESID 31 (N): C 175.046 175.046 175.299 -0.253 RESID 31 (N): CA 53.547 53.547 54.316 -0.769 RESID 31 (N): CB 39.997 39.997 39.275 0.722 RESID 31 (N): H 6.919 6.919 7.654 -0.735 RESID 32 (L): N 122.666 122.666 120.485 2.181 RESID 32 (L): HA 4.336 4.336 4.384 -0.048 RESID 32 (L): C 177.071 177.071 176.006 1.065 RESID 32 (L): CA 54.839 54.839 54.283 0.556 RESID 32 (L): CB 41.807 41.807 42.721 -0.914 RESID 32 (L): H 7.620 7.620 7.251 0.369 RESID 33 (K): N 125.955 125.955 124.656 1.299 RESID 33 (K): HA 4.054 4.054 4.314 -0.260 RESID 33 (K): C 176.698 176.698 177.297 -0.599 RESID 33 (K): CA 57.982 57.982 56.722 1.260 RESID 33 (K): CB 31.942 31.942 32.918 -0.976 RESID 33 (K): H 8.451 8.451 8.550 -0.099 RESID 34 (G): N 110.541 110.541 110.213 0.328 RESID 34 (G): C 173.381 173.381 173.593 -0.212 RESID 34 (G): CA 45.544 45.544 44.628 0.916 RESID 34 (G): H 8.616 8.616 8.676 -0.060 RESID 35 (I): N 119.258 119.258 120.570 -1.312 RESID 35 (I): HA 4.272 4.272 4.084 0.188 RESID 35 (I): C 176.352 176.352 176.114 0.238 RESID 35 (I): CA 58.608 58.608 62.033 -3.425 RESID 35 (I): CB 35.029 35.029 37.712 -2.683 RESID 35 (I): H 7.580 7.580 7.930 -0.350 RESID 36 (I): N 130.708 130.708 128.249 2.459 RESID 36 (I): HA 4.081 4.081 4.239 -0.158 RESID 36 (I): C 176.298 176.298 176.152 0.146 RESID 36 (I): CA 61.791 61.791 62.504 -0.713 RESID 36 (I): CB 38.152 38.152 39.005 -0.853 RESID 36 (I): H 9.244 9.244 8.489 0.755 RESID 37 (S): N 111.336 111.336 115.635 -4.299 RESID 37 (S): HA 4.613 4.613 4.665 -0.052 RESID 37 (S): C 171.809 171.809 172.310 -0.501 RESID 37 (S): CA 57.636 57.636 57.971 -0.335 RESID 37 (S): CB 64.729 64.729 64.765 -0.036 RESID 37 (S): H 8.002 8.002 8.004 -0.002 RESID 38 (M): N 123.742 123.742 128.208 -4.466 RESID 38 (M): HA 5.006 5.006 4.946 0.060 RESID 38 (M): C 172.755 172.755 174.740 -1.985 RESID 38 (M): CA 54.719 54.719 55.141 -0.422 RESID 38 (M): CB 35.562 35.562 34.671 0.891 RESID 38 (M): H 8.651 8.651 8.713 -0.062 RESID 39 (K): N 126.343 126.343 127.796 -1.453 RESID 39 (K): HA 4.954 4.954 4.754 0.200 RESID 39 (K): C 175.872 175.872 174.110 1.762 RESID 39 (K): CA 53.907 53.907 55.170 -1.264 RESID 39 (K): CB 34.604 34.604 36.384 -1.780 RESID 39 (K): H 8.173 8.173 8.731 -0.558 RESID 40 (V): N 131.217 131.217 122.233 8.984 RESID 40 (V): HA 4.267 4.267 4.273 -0.006 RESID 40 (V): C 174.327 174.327 174.832 -0.505 RESID 40 (V): CA 61.899 61.899 60.635 1.264 RESID 40 (V): CB 32.617 32.617 34.201 -1.584 RESID 40 (V): H 10.339 10.339 8.502 1.837 RESID 41 (S): N 121.440 121.440 125.884 -4.444 RESID 41 (S): HA 4.878 4.878 4.738 0.140 RESID 41 (S): C 175.179 175.179 174.794 0.385 RESID 41 (S): CA 55.359 55.359 57.299 -1.940 RESID 41 (S): CB 63.381 63.381 62.743 0.638 RESID 41 (S): H 9.122 9.122 8.881 0.241 RESID 42 (L): N 131.575 131.575 126.697 4.878 RESID 42 (L): HA 4.805 4.805 4.006 0.799 RESID 42 (L): C 179.189 179.189 178.580 0.609 RESID 42 (L): CA 58.262 58.262 57.682 0.580 RESID 42 (L): CB 41.913 41.913 42.050 -0.137 RESID 42 (L): H 9.139 9.139 7.990 1.149 RESID 43 (E): N 117.524 117.524 118.097 -0.573 RESID 43 (E): HA 4.805 4.805 4.054 0.751 RESID 43 (E): C 178.456 178.456 177.867 0.589 RESID 43 (E): CA 59.926 59.926 58.677 1.249 RESID 43 (E): CB 29.317 29.317 29.106 0.211 RESID 43 (E): H 9.041 9.041 8.465 0.576 RESID 44 (Q): N 113.278 113.278 116.812 -3.534 RESID 44 (Q): HA 4.336 4.336 4.394 -0.058 RESID 44 (Q): C 176.765 176.765 176.623 0.142 RESID 44 (Q): CA 55.545 55.545 55.685 -0.140 RESID 44 (Q): CB 29.601 29.601 29.327 0.274 RESID 44 (Q): H 7.651 7.651 7.981 -0.330 RESID 45 (G): N 110.453 110.453 109.107 1.346 RESID 45 (G): C 174.487 174.487 173.525 0.962 RESID 45 (G): CA 47.342 47.342 45.553 1.789 RESID 45 (G): H 7.884 7.884 8.064 -0.180 RESID 46 (S): N 111.130 111.130 113.072 -1.942 RESID 46 (S): HA 5.412 5.412 5.376 0.036 RESID 46 (S): C 171.503 171.503 172.192 -0.689 RESID 46 (S): CA 56.544 56.544 56.929 -0.385 RESID 46 (S): CB 66.327 66.327 66.263 0.065 RESID 46 (S): H 7.807 7.807 7.882 -0.075 RESID 47 (A): N 120.663 120.663 121.372 -0.709 RESID 47 (A): HA 5.295 5.295 4.679 0.616 RESID 47 (A): C 175.806 175.806 175.858 -0.052 RESID 47 (A): CA 50.352 50.352 50.669 -0.317 RESID 47 (A): CB 24.951 24.951 21.990 2.961 RESID 47 (A): H 9.349 9.349 9.013 0.336 RESID 48 (T): N 117.344 117.344 119.140 -1.796 RESID 48 (T): HA 4.880 4.880 5.209 -0.329 RESID 48 (T): C 173.847 173.847 173.422 0.425 RESID 48 (T): CA 62.163 62.163 61.532 0.631 RESID 48 (T): CB 69.698 69.698 69.991 -0.293 RESID 48 (T): H 8.634 8.634 8.934 -0.300 RESID 49 (V): N 129.782 129.782 127.072 2.710 RESID 49 (V): HA 4.858 4.858 4.723 0.135 RESID 49 (V): C 173.208 173.208 174.156 -0.948 RESID 49 (V): CA 59.860 59.860 60.697 -0.837 RESID 49 (V): CB 34.852 34.852 33.606 1.246 RESID 49 (V): H 9.400 9.400 9.316 0.084 RESID 50 (K): N 128.107 128.107 129.342 -1.235 RESID 50 (K): HA 5.924 5.924 5.148 0.776 RESID 50 (K): C 176.671 176.671 175.207 1.464 RESID 50 (K): CA 55.052 55.052 54.786 0.266 RESID 50 (K): CB 34.355 34.355 34.445 -0.090 RESID 50 (K): H 8.997 8.997 9.226 -0.229 RESID 51 (Y): N 124.310 124.310 122.607 1.703 RESID 51 (Y): HA 5.551 5.551 5.276 0.275 RESID 51 (Y): C 171.343 171.343 173.028 -1.685 RESID 51 (Y): CA 55.492 55.492 55.620 -0.128 RESID 51 (Y): CB 41.452 41.452 41.331 0.121 RESID 51 (Y): H 9.478 9.478 8.917 0.561 RESID 52 (V): N 122.068 122.068 120.239 1.829 RESID 52 (V): HA 4.720 4.720 4.432 0.288 RESID 52 (V): C 176.045 176.045 175.695 0.350 RESID 52 (V): CA 59.580 59.580 59.404 0.176 RESID 52 (V): CB 32.688 32.688 31.724 0.964 RESID 52 (V): H 8.702 8.702 8.092 0.610 RESID 53 (P): HA 4.367 4.367 5.043 -0.676 RESID 53 (P): C 177.111 177.111 177.767 -0.656 RESID 53 (P): CA 64.341 64.341 64.712 -0.371 RESID 53 (P): CB 31.940 31.940 31.832 0.108 RESID 54 (S): N 109.924 109.924 114.376 -4.452 RESID 54 (S): HA 4.345 4.345 4.340 0.005 RESID 54 (S): C 174.580 174.580 175.386 -0.806 RESID 54 (S): CA 59.726 59.726 60.420 -0.695 RESID 54 (S): CB 62.635 62.635 63.566 -0.931 RESID 54 (S): H 7.898 7.898 8.104 -0.206 RESID 55 (V): N 121.919 121.919 119.637 2.282 RESID 55 (V): HA 4.123 4.123 4.203 -0.080 RESID 55 (V): C 174.607 174.607 175.852 -1.245 RESID 55 (V): CA 63.721 63.721 62.642 1.079 RESID 55 (V): CB 34.568 34.568 33.575 0.993 RESID 55 (V): H 8.163 8.163 7.671 0.492 RESID 56 (V): N 121.380 121.380 118.035 3.345 RESID 56 (V): HA 4.571 4.571 4.407 0.164 RESID 56 (V): C 170.477 170.477 173.793 -3.316 RESID 56 (V): CA 59.833 59.833 60.210 -0.377 RESID 56 (V): CB 35.420 35.420 34.371 1.049 RESID 56 (V): H 8.254 8.254 8.199 0.055 RESID 57 (C): N 121.201 121.201 122.149 -0.948 RESID 57 (C): HA 5.104 5.104 4.961 0.143 RESID 57 (C): C 176.591 176.591 174.908 1.683 RESID 57 (C): CA 55.625 55.625 55.445 0.180 RESID 57 (C): CB 30.878 30.878 31.412 -0.534 RESID 57 (C): H 7.885 7.885 8.267 -0.382 RESID 58 (L): N 125.028 125.028 121.663 3.365 RESID 58 (L): HA 3.628 3.628 3.841 -0.213 RESID 58 (L): C 179.335 179.335 178.917 0.418 RESID 58 (L): CA 57.405 57.405 57.126 0.279 RESID 58 (L): CB 41.308 41.308 41.423 -0.115 RESID 58 (L): H 8.555 8.555 8.824 -0.269 RESID 59 (Q): N 120.812 120.812 117.649 3.163 RESID 59 (Q): HA 3.969 3.969 3.754 0.215 RESID 59 (Q): C 178.629 178.629 178.194 0.435 RESID 59 (Q): CA 59.753 59.753 58.832 0.921 RESID 59 (Q): CB 27.888 27.888 27.607 0.281 RESID 59 (Q): H 9.081 9.081 8.555 0.526 RESID 60 (Q): N 120.513 120.513 117.465 3.048 RESID 60 (Q): HA 4.161 4.161 3.987 0.174 RESID 60 (Q): C 179.002 179.002 178.555 0.447 RESID 60 (Q): CA 58.887 58.887 58.669 0.218 RESID 60 (Q): CB 28.749 28.749 28.845 -0.096 RESID 60 (Q): H 7.793 7.793 7.486 0.307 RESID 61 (V): N 119.886 119.886 116.338 3.548 RESID 61 (V): HA 3.294 3.294 3.715 -0.421 RESID 61 (V): C 177.564 177.564 177.580 -0.016 RESID 61 (V): CA 67.104 67.104 65.556 1.548 RESID 61 (V): CB 31.233 31.233 31.346 -0.113 RESID 61 (V): H 7.359 7.359 7.229 0.130 RESID 62 (C): N 116.059 116.059 119.476 -3.417 RESID 62 (C): HA 3.804 3.804 3.971 -0.167 RESID 62 (C): C 177.630 177.630 176.881 0.749 RESID 62 (C): CA 64.667 64.667 64.629 0.037 RESID 62 (C): CB 26.513 26.513 27.064 -0.551 RESID 62 (C): H 8.034 8.034 8.036 -0.002 RESID 63 (H): N 121.440 121.440 119.209 2.231 RESID 63 (H): HA 4.423 4.423 4.234 0.189 RESID 63 (H): C 178.097 178.097 177.801 0.296 RESID 63 (H): CA 59.340 59.340 58.699 0.641 RESID 63 (H): CB 30.381 30.381 29.612 0.769 RESID 63 (H): H 8.430 8.430 7.833 0.597 RESID 64 (Q): N 118.839 118.839 119.485 -0.646 RESID 64 (Q): HA 4.027 4.027 4.121 -0.094 RESID 64 (Q): C 178.536 178.536 177.879 0.657 RESID 64 (Q): CA 59.340 59.340 58.571 0.769 RESID 64 (Q): CB 28.110 28.110 28.291 -0.181 RESID 64 (Q): H 8.102 8.102 7.759 0.343 RESID 65 (I): N 119.228 119.228 112.758 6.470 RESID 65 (I): HA 3.685 3.685 4.218 -0.533 RESID 65 (I): C 178.656 178.656 177.926 0.730 RESID 65 (I): CA 66.052 66.052 62.901 3.151 RESID 65 (I): CB 38.365 38.365 38.014 0.351 RESID 65 (I): H 7.858 7.858 7.410 0.448 RESID 66 (G): N 109.453 109.453 108.909 0.544 RESID 66 (G): C 178.643 178.643 176.491 2.152 RESID 66 (G): CA 47.102 47.102 47.346 -0.244 RESID 66 (G): H 8.379 8.379 8.647 -0.268 RESID 67 (D): N 123.114 123.114 121.549 1.565 RESID 67 (D): HA 4.464 4.464 4.595 -0.131 RESID 67 (D): C 177.497 177.497 177.338 0.159 RESID 67 (D): CA 56.557 56.557 56.324 0.233 RESID 67 (D): CB 41.097 41.097 40.718 0.379 RESID 67 (D): H 8.091 8.091 8.147 -0.056 RESID 68 (M): N 115.939 115.939 117.051 -1.112 RESID 68 (M): HA 4.297 4.297 4.566 -0.269 RESID 68 (M): C 175.739 175.739 177.112 -1.373 RESID 68 (M): CA 56.490 56.490 54.535 1.955 RESID 68 (M): CB 34.355 34.355 32.369 1.986 RESID 68 (M): H 7.576 7.576 7.569 0.007 RESID 69 (G): N 104.775 104.775 107.731 -2.956 RESID 69 (G): C 173.328 173.328 174.298 -0.970 RESID 69 (G): CA 44.785 44.785 45.208 -0.423 RESID 69 (G): H 7.880 7.880 7.844 0.036 RESID 70 (F): N 118.809 118.809 120.889 -2.080 RESID 70 (F): HA 4.912 4.912 4.461 0.451 RESID 70 (F): C 173.768 173.768 174.584 -0.816 RESID 70 (F): CA 56.158 56.158 58.806 -2.648 RESID 70 (F): CB 40.636 40.636 40.216 0.420 RESID 70 (F): H 6.905 6.905 7.450 -0.545 RESID 71 (E): N 119.497 119.497 122.154 -2.657 RESID 71 (E): HA 4.581 4.581 4.710 -0.129 RESID 71 (E): C 174.993 174.993 174.306 0.687 RESID 71 (E): CA 56.212 56.212 55.170 1.042 RESID 71 (E): CB 31.375 31.375 32.632 -1.257 RESID 71 (E): H 8.081 8.081 8.680 -0.599 RESID 72 (A): N 129.662 129.662 128.780 0.882 RESID 72 (A): HA 5.835 5.835 5.602 0.233 RESID 72 (A): C 176.179 176.179 175.986 0.193 RESID 72 (A): CA 49.992 49.992 50.704 -0.712 RESID 72 (A): CB 22.964 22.964 22.366 0.598 RESID 72 (A): H 8.925 8.925 8.508 0.417 RESID 73 (S): N 114.042 114.042 115.281 -1.239 RESID 73 (S): HA 4.716 4.716 4.910 -0.194 RESID 73 (S): C 172.675 172.675 173.218 -0.543 RESID 73 (S): CA 57.156 57.156 56.979 0.177 RESID 73 (S): CB 65.581 65.581 66.329 -0.747 RESID 73 (S): H 8.794 8.794 8.569 0.225 RESID 74 (I): N 122.487 122.487 122.031 0.456 RESID 74 (I): HA 3.976 3.976 4.398 -0.422 RESID 74 (I): C 176.045 176.045 175.766 0.279 RESID 74 (I): CA 62.576 62.576 61.184 1.392 RESID 74 (I): CB 38.471 38.471 38.557 -0.086 RESID 74 (I): H 8.813 8.813 8.564 0.249 RESID 75 (A): N 131.516 131.516 131.419 0.097 RESID 75 (A): HA 4.464 4.464 4.848 -0.384 RESID 75 (A): C 176.045 176.045 175.409 0.636 RESID 75 (A): CA 52.229 52.229 50.888 1.341 RESID 75 (A): CB 19.842 19.842 21.657 -1.815 RESID 75 (A): H 8.400 8.400 9.036 -0.636 N HA C CA CB H RESID 3 (H): 1.729 -0.060 0.543 -0.096 2.308 -0.264 RESID 4 (M): 2.131 ----- -0.758 5.277 6.607 -0.264 RESID 5 (Q): ----- 0.117 -1.340 -1.158 0.660 ----- RESID 6 (V): 7.271 0.135 0.310 1.262 1.134 0.655 RESID 7 (A): 3.606 -0.179 -0.599 0.482 0.111 0.417 RESID 8 (T): 1.156 0.200 0.659 1.828 0.194 -0.096 RESID 9 (S): 3.578 0.191 -0.879 0.111 0.986 0.474 RESID 10 (T): 6.845 -0.259 0.270 1.339 -1.830 -0.204 RESID 11 (V): 5.472 -0.610 0.632 0.074 -0.210 -0.049 RESID 12 (R): 5.372 -0.325 1.225 1.557 -1.937 0.393 RESID 13 (I): -0.017 -0.152 0.200 1.375 0.297 0.399 RESID 14 (L): -3.493 -0.164 2.804 0.337 -1.495 -0.146 RESID 15 (G): -4.194 ----- 1.581 -0.221 ----- 0.553 RESID 16 (M): 2.278 0.275 1.320 0.048 1.772 0.484 RESID 17 (T): ----- ----- 0.356 2.389 -6.772 ----- RESID 18 (C): -5.945 0.177 0.880 -5.650 14.902 -0.414 RESID 19 (Q): 1.770 0.205 -2.275 -2.977 2.896 -0.445 RESID 20 (S): 0.455 0.129 0.637 ----- ----- -0.553 RESID 21 (C): 6.302 0.481 0.656 2.905 3.669 0.777 RESID 22 (V): -4.614 0.940 -0.914 -0.262 0.364 -0.917 RESID 23 (K): -2.025 0.162 -0.828 -1.044 0.279 -0.170 RESID 24 (S): -1.965 -0.117 0.764 0.488 -0.246 0.192 RESID 25 (I): 0.306 -0.256 0.945 3.954 0.876 -0.268 RESID 26 (E): -2.985 -0.244 1.342 1.315 0.335 0.355 RESID 27 (D): -0.772 0.007 -0.326 0.075 -0.518 1.172 RESID 28 (R): -1.169 0.077 0.633 -0.469 -0.131 0.286 RESID 29 (I): -2.897 0.189 -0.002 -3.858 -2.857 0.073 RESID 30 (S): -3.020 -0.114 -1.864 0.780 -0.183 -0.201 RESID 31 (N): -3.749 0.142 -0.253 -0.769 0.722 -0.735 RESID 32 (L): 2.181 -0.048 1.065 0.556 -0.914 0.369 RESID 33 (K): 1.299 -0.260 -0.599 1.260 -0.976 -0.099 RESID 34 (G): 0.328 ----- -0.212 0.916 ----- -0.060 RESID 35 (I): -1.312 0.188 0.238 -3.425 -2.683 -0.350 RESID 36 (I): 2.459 -0.158 0.146 -0.713 -0.853 0.755 RESID 37 (S): -4.299 -0.052 -0.501 -0.335 -0.036 -0.002 RESID 38 (M): -4.466 0.060 -1.985 -0.422 0.891 -0.062 RESID 39 (K): -1.453 0.200 1.762 -1.264 -1.780 -0.558 RESID 40 (V): 8.984 -0.006 -0.505 1.264 -1.584 1.837 RESID 41 (S): -4.444 0.140 0.385 -1.940 0.638 0.241 RESID 42 (L): 4.878 0.799 0.609 0.580 -0.137 1.149 RESID 43 (E): -0.573 0.751 0.589 1.249 0.211 0.576 RESID 44 (Q): -3.534 -0.058 0.142 -0.140 0.274 -0.330 RESID 45 (G): 1.346 ----- 0.962 1.789 ----- -0.180 RESID 46 (S): -1.942 0.036 -0.689 -0.385 0.065 -0.075 RESID 47 (A): -0.709 0.616 -0.052 -0.317 2.961 0.336 RESID 48 (T): -1.796 -0.329 0.425 0.631 -0.293 -0.300 RESID 49 (V): 2.710 0.135 -0.948 -0.837 1.246 0.084 RESID 50 (K): -1.235 0.776 1.464 0.266 -0.090 -0.229 RESID 51 (Y): 1.703 0.275 -1.685 -0.128 0.121 0.561 RESID 52 (V): 1.829 0.288 0.350 0.176 0.964 0.610 RESID 53 (P): ----- -0.676 -0.656 -0.371 0.108 ----- RESID 54 (S): -4.452 0.005 -0.806 -0.695 -0.931 -0.206 RESID 55 (V): 2.282 -0.080 -1.245 1.079 0.993 0.492 RESID 56 (V): 3.345 0.164 -3.316 -0.377 1.049 0.055 RESID 57 (C): -0.948 0.143 1.683 0.180 -0.534 -0.382 RESID 58 (L): 3.365 -0.213 0.418 0.279 -0.115 -0.269 RESID 59 (Q): 3.163 0.215 0.435 0.921 0.281 0.526 RESID 60 (Q): 3.048 0.174 0.447 0.218 -0.096 0.307 RESID 61 (V): 3.548 -0.421 -0.016 1.548 -0.113 0.130 RESID 62 (C): -3.417 -0.167 0.749 0.037 -0.551 -0.002 RESID 63 (H): 2.231 0.189 0.296 0.641 0.769 0.597 RESID 64 (Q): -0.646 -0.094 0.657 0.769 -0.181 0.343 RESID 65 (I): 6.470 -0.533 0.730 3.151 0.351 0.448 RESID 66 (G): 0.544 ----- 2.152 -0.244 ----- -0.268 RESID 67 (D): 1.565 -0.131 0.159 0.233 0.379 -0.056 RESID 68 (M): -1.112 -0.269 -1.373 1.955 1.986 0.007 RESID 69 (G): -2.956 ----- -0.970 -0.423 ----- 0.036 RESID 70 (F): -2.080 0.451 -0.816 -2.648 0.420 -0.545 RESID 71 (E): -2.657 -0.129 0.687 1.042 -1.257 -0.599 RESID 72 (A): 0.882 0.233 0.193 -0.712 0.598 0.417 RESID 73 (S): -1.239 -0.194 -0.543 0.177 -0.747 0.225 RESID 74 (I): 0.456 -0.422 0.279 1.392 -0.086 0.249 RESID 75 (A): 0.097 -0.384 0.636 1.341 -1.815 -0.636 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 71 Average Difference: -0.376 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 77 Average Difference: -0.051 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 74 Average Difference: -0.091 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.626 ppm Count: 73 Average Difference: -0.251 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 2.464 ppm Count: 67 Average Difference: -0.305 +/- 2.464 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 71 Average Difference: -0.097 +/- 0.479 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 112.928 -3.269 RESID 2 (G): C 174.061 174.061 174.804 -0.743 RESID 2 (G): CA 45.651 45.651 45.853 -0.202 RESID 2 (G): H 8.539 8.539 8.596 -0.057 RESID 3 (H): N 120.603 120.603 121.320 -0.717 RESID 3 (H): HA 4.409 4.409 4.708 -0.299 RESID 3 (H): C 176.072 176.072 176.108 -0.036 RESID 3 (H): CA 56.011 56.011 53.999 2.012 RESID 3 (H): CB 33.362 33.362 30.983 2.379 RESID 3 (H): H 8.030 8.030 8.124 -0.094 RESID 4 (M): N 124.310 124.310 120.548 3.762 RESID 4 (M): C 176.179 176.179 177.940 -1.761 RESID 4 (M): CA 61.071 61.071 57.104 3.967 RESID 4 (M): CB 38.720 38.720 32.166 6.554 RESID 4 (M): H 8.410 8.410 8.768 -0.358 RESID 5 (Q): HA 4.296 4.296 4.184 0.112 RESID 5 (Q): C 174.687 174.687 175.775 -1.088 RESID 5 (Q): CA 56.218 56.218 58.170 -1.952 RESID 5 (Q): CB 29.561 29.561 29.502 0.059 RESID 6 (V): N 120.095 120.095 115.924 4.171 RESID 6 (V): HA 4.347 4.347 4.479 -0.132 RESID 6 (V): C 174.807 174.807 173.093 1.714 RESID 6 (V): CA 61.418 61.418 60.667 0.750 RESID 6 (V): CB 34.320 34.320 34.813 -0.493 RESID 6 (V): H 7.942 7.942 7.587 0.355 RESID 7 (A): N 130.230 130.230 131.086 -0.856 RESID 7 (A): HA 4.635 4.635 5.394 -0.759 RESID 7 (A): C 174.913 174.913 175.874 -0.961 RESID 7 (A): CA 50.684 50.684 50.151 0.533 RESID 7 (A): CB 21.637 21.637 22.056 -0.419 RESID 7 (A): H 8.952 8.952 9.067 -0.115 RESID 8 (T): N 114.219 114.219 113.562 0.657 RESID 8 (T): HA 5.594 5.594 5.505 0.089 RESID 8 (T): C 174.846 174.846 173.762 1.084 RESID 8 (T): CA 61.524 61.524 59.130 2.394 RESID 8 (T): CB 71.228 71.228 70.666 0.562 RESID 8 (T): H 8.211 8.211 8.380 -0.169 RESID 9 (S): N 121.231 121.231 118.300 2.931 RESID 9 (S): HA 5.049 5.049 4.859 0.190 RESID 9 (S): C 172.023 172.023 172.907 -0.884 RESID 9 (S): CA 57.822 57.822 57.336 0.486 RESID 9 (S): CB 67.178 67.178 65.794 1.384 RESID 9 (S): H 9.329 9.329 8.502 0.827 RESID 10 (T): N 119.646 119.646 113.745 5.901 RESID 10 (T): HA 5.423 5.423 5.612 -0.189 RESID 10 (T): C 173.754 173.754 174.164 -0.410 RESID 10 (T): CA 61.591 61.591 59.944 1.647 RESID 10 (T): CB 70.230 70.230 70.974 -0.744 RESID 10 (T): H 8.790 8.790 8.187 0.603 RESID 11 (V): N 122.726 122.726 122.901 -0.175 RESID 11 (V): HA 4.688 4.688 4.831 -0.143 RESID 11 (V): C 174.940 174.940 174.812 0.128 RESID 11 (V): CA 59.487 59.487 60.996 -1.509 RESID 11 (V): CB 35.207 35.207 35.085 0.122 RESID 11 (V): H 8.973 8.973 9.088 -0.115 RESID 12 (R): N 127.240 127.240 126.653 0.587 RESID 12 (R): HA 4.551 4.551 4.907 -0.356 RESID 12 (R): C 175.632 175.632 174.475 1.157 RESID 12 (R): CA 55.731 55.731 54.968 0.763 RESID 12 (R): CB 31.020 31.020 32.370 -1.350 RESID 12 (R): H 9.274 9.274 9.323 -0.049 RESID 13 (I): N 123.234 123.234 123.221 0.013 RESID 13 (I): HA 4.741 4.741 4.806 -0.065 RESID 13 (I): C 174.540 174.540 174.126 0.414 RESID 13 (I): CA 60.978 60.978 59.813 1.165 RESID 13 (I): CB 41.487 41.487 41.523 -0.036 RESID 13 (I): H 8.210 8.210 7.942 0.268 RESID 14 (L): N 128.287 128.287 131.174 -2.887 RESID 14 (L): HA 4.765 4.765 4.784 -0.019 RESID 14 (L): C 177.391 177.391 174.544 2.847 RESID 14 (L): CA 54.107 54.107 54.046 0.061 RESID 14 (L): CB 43.616 43.616 45.731 -2.115 RESID 14 (L): H 9.146 9.146 9.211 -0.065 RESID 15 (G): N 107.835 107.835 110.342 -2.507 RESID 15 (G): C 175.726 175.726 173.738 1.988 RESID 15 (G): CA 45.344 45.344 45.260 0.084 RESID 15 (G): H 8.515 8.515 7.752 0.763 RESID 16 (M): N 120.244 120.244 118.638 1.606 RESID 16 (M): HA 4.699 4.699 4.424 0.275 RESID 16 (M): C 177.404 177.404 176.280 1.124 RESID 16 (M): CA 57.116 57.116 56.857 0.259 RESID 16 (M): CB 34.852 34.852 33.180 1.672 RESID 16 (M): H 8.925 8.925 8.929 -0.004 RESID 17 (T): C 174.700 174.700 174.198 0.502 RESID 17 (T): CA 62.736 62.736 61.072 1.664 RESID 17 (T): CB 64.427 64.427 70.335 -5.908 RESID 18 (C): N 120.513 120.513 127.096 -6.583 RESID 18 (C): HA 4.423 4.423 3.948 0.475 RESID 18 (C): C 177.431 177.431 176.466 0.965 RESID 18 (C): CA 55.507 55.507 61.455 -5.948 RESID 18 (C): CB 42.264 42.264 28.098 14.166 RESID 18 (C): H 8.691 8.691 9.004 -0.313 RESID 19 (Q): N 121.231 121.231 119.501 1.730 RESID 19 (Q): HA 4.338 4.338 4.036 0.302 RESID 19 (Q): C 175.832 175.832 177.729 -1.897 RESID 19 (Q): CA 56.583 56.583 59.273 -2.690 RESID 19 (Q): CB 30.678 30.678 28.181 2.497 RESID 19 (Q): H 8.342 8.342 8.771 -0.429 RESID 20 (S): N 116.089 116.089 115.903 0.186 RESID 20 (S): HA 4.381 4.381 4.201 0.180 RESID 20 (S): C 177.004 177.004 176.505 0.499 RESID 20 (S): H 7.953 7.953 8.437 -0.484 RESID 21 (C): N 125.147 125.147 119.392 5.755 RESID 21 (C): HA 4.082 4.082 4.332 -0.250 RESID 21 (C): C 177.004 177.004 176.526 0.478 RESID 21 (C): CA 63.162 63.162 60.923 2.239 RESID 21 (C): CB 28.854 28.854 25.658 3.196 RESID 21 (C): H 7.854 7.854 7.192 0.662 RESID 22 (V): N 118.062 118.062 123.055 -4.993 RESID 22 (V): HA 4.352 4.352 3.546 0.806 RESID 22 (V): C 177.178 177.178 178.018 -0.840 RESID 22 (V): CA 66.545 66.545 67.168 -0.623 RESID 22 (V): CB 31.730 31.730 31.341 0.389 RESID 22 (V): H 6.834 6.834 7.761 -0.927 RESID 23 (K): N 117.823 117.823 120.124 -2.301 RESID 23 (K): HA 4.082 4.082 3.926 0.156 RESID 23 (K): C 178.456 178.456 179.102 -0.646 RESID 23 (K): CA 58.794 58.794 60.072 -1.278 RESID 23 (K): CB 32.439 32.439 32.092 0.347 RESID 23 (K): H 7.936 7.936 8.425 -0.489 RESID 24 (S): N 113.895 113.895 115.797 -1.902 RESID 24 (S): HA 4.068 4.068 4.215 -0.147 RESID 24 (S): C 177.364 177.364 176.741 0.623 RESID 24 (S): CA 62.017 62.017 62.316 -0.299 RESID 24 (S): CB 62.600 62.600 63.162 -0.562 RESID 24 (S): H 8.062 8.062 7.940 0.122 RESID 25 (I): N 122.845 122.845 122.633 0.212 RESID 25 (I): HA 3.542 3.542 3.762 -0.220 RESID 25 (I): C 177.537 177.537 176.764 0.773 RESID 25 (I): CA 66.012 66.012 64.110 1.902 RESID 25 (I): CB 38.791 38.791 37.894 0.897 RESID 25 (I): H 7.888 7.888 8.231 -0.343 RESID 26 (E): N 118.630 118.630 120.776 -2.146 RESID 26 (E): HA 3.628 3.628 3.949 -0.321 RESID 26 (E): C 180.041 180.041 178.888 1.153 RESID 26 (E): CA 61.178 61.178 59.623 1.555 RESID 26 (E): CB 29.601 29.601 28.986 0.615 RESID 26 (E): H 8.519 8.519 8.045 0.474 RESID 27 (D): N 119.676 119.676 119.506 0.170 RESID 27 (D): HA 4.338 4.338 4.406 -0.068 RESID 27 (D): C 178.070 178.070 178.888 -0.818 RESID 27 (D): CA 57.529 57.529 57.388 0.141 RESID 27 (D): CB 40.423 40.423 40.543 -0.120 RESID 27 (D): H 8.973 8.973 8.038 0.935 RESID 28 (R): N 118.092 118.092 119.457 -1.365 RESID 28 (R): HA 4.181 4.181 4.189 -0.008 RESID 28 (R): C 179.296 179.296 178.911 0.385 RESID 28 (R): CA 58.595 58.595 58.243 0.352 RESID 28 (R): CB 30.310 30.310 30.049 0.261 RESID 28 (R): H 7.630 7.630 7.475 0.155 RESID 29 (I): N 116.597 116.597 120.010 -3.413 RESID 29 (I): HA 3.947 3.947 3.831 0.116 RESID 29 (I): C 177.777 177.777 177.789 -0.012 RESID 29 (I): CA 60.685 60.685 64.159 -3.474 RESID 29 (I): CB 35.278 35.278 38.196 -2.918 RESID 29 (I): H 8.427 8.427 8.437 -0.010 RESID 30 (S): N 113.160 113.160 116.022 -2.862 RESID 30 (S): HA 4.049 4.049 4.170 -0.121 RESID 30 (S): C 173.941 173.941 175.811 -1.870 RESID 30 (S): CA 62.110 62.110 61.421 0.689 RESID 30 (S): CB 62.884 62.884 63.062 -0.178 RESID 30 (S): H 8.236 8.236 8.428 -0.192 RESID 31 (N): N 115.520 115.520 119.122 -3.602 RESID 31 (N): HA 4.774 4.774 4.563 0.211 RESID 31 (N): C 175.046 175.046 175.207 -0.161 RESID 31 (N): CA 53.547 53.547 54.701 -1.154 RESID 31 (N): CB 39.997 39.997 39.077 0.920 RESID 31 (N): H 6.919 6.919 7.682 -0.763 RESID 32 (L): N 122.666 122.666 121.236 1.430 RESID 32 (L): HA 4.336 4.336 4.370 -0.034 RESID 32 (L): C 177.071 177.071 175.765 1.306 RESID 32 (L): CA 54.839 54.839 54.165 0.674 RESID 32 (L): CB 41.807 41.807 42.730 -0.923 RESID 32 (L): H 7.620 7.620 7.232 0.388 RESID 33 (K): N 125.955 125.955 127.501 -1.546 RESID 33 (K): HA 4.054 4.054 4.285 -0.231 RESID 33 (K): C 176.698 176.698 177.129 -0.431 RESID 33 (K): CA 57.982 57.982 57.173 0.809 RESID 33 (K): CB 31.942 31.942 32.855 -0.913 RESID 33 (K): H 8.451 8.451 8.644 -0.193 RESID 34 (G): N 110.541 110.541 111.530 -0.989 RESID 34 (G): C 173.381 173.381 173.812 -0.431 RESID 34 (G): CA 45.544 45.544 44.552 0.992 RESID 34 (G): H 8.616 8.616 8.650 -0.034 RESID 35 (I): N 119.258 119.258 120.410 -1.152 RESID 35 (I): HA 4.272 4.272 4.191 0.081 RESID 35 (I): C 176.352 176.352 175.992 0.360 RESID 35 (I): CA 58.608 58.608 62.060 -3.452 RESID 35 (I): CB 35.029 35.029 38.057 -3.028 RESID 35 (I): H 7.580 7.580 7.991 -0.411 RESID 36 (I): N 130.708 130.708 129.072 1.636 RESID 36 (I): HA 4.081 4.081 4.304 -0.223 RESID 36 (I): C 176.298 176.298 176.335 -0.037 RESID 36 (I): CA 61.791 61.791 62.043 -0.252 RESID 36 (I): CB 38.152 38.152 38.460 -0.308 RESID 36 (I): H 9.244 9.244 8.948 0.296 RESID 37 (S): N 111.336 111.336 113.062 -1.726 RESID 37 (S): HA 4.613 4.613 4.610 0.003 RESID 37 (S): C 171.809 171.809 171.965 -0.156 RESID 37 (S): CA 57.636 57.636 58.302 -0.666 RESID 37 (S): CB 64.729 64.729 64.978 -0.249 RESID 37 (S): H 8.002 8.002 8.199 -0.197 RESID 38 (M): N 123.742 123.742 124.364 -0.622 RESID 38 (M): HA 5.006 5.006 4.944 0.062 RESID 38 (M): C 172.755 172.755 174.307 -1.552 RESID 38 (M): CA 54.719 54.719 54.569 0.150 RESID 38 (M): CB 35.562 35.562 35.901 -0.339 RESID 38 (M): H 8.651 8.651 8.500 0.151 RESID 39 (K): N 126.343 126.343 128.235 -1.892 RESID 39 (K): HA 4.954 4.954 4.696 0.258 RESID 39 (K): C 175.872 175.872 173.799 2.073 RESID 39 (K): CA 53.907 53.907 55.086 -1.179 RESID 39 (K): CB 34.604 34.604 34.885 -0.281 RESID 39 (K): H 8.173 8.173 9.207 -1.034 RESID 40 (V): N 131.217 131.217 125.283 5.934 RESID 40 (V): HA 4.267 4.267 4.310 -0.043 RESID 40 (V): C 174.327 174.327 174.381 -0.054 RESID 40 (V): CA 61.899 61.899 60.724 1.175 RESID 40 (V): CB 32.617 32.617 33.781 -1.164 RESID 40 (V): H 10.339 10.339 8.489 1.850 RESID 41 (S): N 121.440 121.440 125.366 -3.926 RESID 41 (S): HA 4.878 4.878 4.729 0.149 RESID 41 (S): C 175.179 175.179 174.929 0.250 RESID 41 (S): CA 55.359 55.359 56.963 -1.604 RESID 41 (S): CB 63.381 63.381 62.583 0.798 RESID 41 (S): H 9.122 9.122 8.440 0.682 RESID 42 (L): N 131.575 131.575 126.676 4.899 RESID 42 (L): HA 4.805 4.805 3.981 0.824 RESID 42 (L): C 179.189 179.189 178.659 0.530 RESID 42 (L): CA 58.262 58.262 57.669 0.593 RESID 42 (L): CB 41.913 41.913 42.082 -0.169 RESID 42 (L): H 9.139 9.139 8.221 0.918 RESID 43 (E): N 117.524 117.524 118.130 -0.606 RESID 43 (E): HA 4.805 4.805 4.012 0.793 RESID 43 (E): C 178.456 178.456 177.995 0.461 RESID 43 (E): CA 59.926 59.926 58.671 1.255 RESID 43 (E): CB 29.317 29.317 28.990 0.327 RESID 43 (E): H 9.041 9.041 8.213 0.828 RESID 44 (Q): N 113.278 113.278 118.138 -4.860 RESID 44 (Q): HA 4.336 4.336 4.240 0.096 RESID 44 (Q): C 176.765 176.765 176.900 -0.135 RESID 44 (Q): CA 55.545 55.545 56.163 -0.618 RESID 44 (Q): CB 29.601 29.601 29.109 0.492 RESID 44 (Q): H 7.651 7.651 7.787 -0.136 RESID 45 (G): N 110.453 110.453 107.355 3.098 RESID 45 (G): C 174.487 174.487 173.264 1.223 RESID 45 (G): CA 47.342 47.342 45.281 2.061 RESID 45 (G): H 7.884 7.884 8.075 -0.191 RESID 46 (S): N 111.130 111.130 114.508 -3.378 RESID 46 (S): HA 5.412 5.412 5.465 -0.053 RESID 46 (S): C 171.503 171.503 172.148 -0.645 RESID 46 (S): CA 56.544 56.544 56.729 -0.185 RESID 46 (S): CB 66.327 66.327 65.308 1.018 RESID 46 (S): H 7.807 7.807 7.528 0.279 RESID 47 (A): N 120.663 120.663 125.479 -4.816 RESID 47 (A): HA 5.295 5.295 5.061 0.234 RESID 47 (A): C 175.806 175.806 175.764 0.042 RESID 47 (A): CA 50.352 50.352 50.221 0.131 RESID 47 (A): CB 24.951 24.951 22.287 2.664 RESID 47 (A): H 9.349 9.349 9.031 0.318 RESID 48 (T): N 117.344 117.344 118.800 -1.456 RESID 48 (T): HA 4.880 4.880 5.178 -0.298 RESID 48 (T): C 173.847 173.847 173.811 0.036 RESID 48 (T): CA 62.163 62.163 62.092 0.071 RESID 48 (T): CB 69.698 69.698 69.715 -0.017 RESID 48 (T): H 8.634 8.634 9.077 -0.443 RESID 49 (V): N 129.782 129.782 122.040 7.742 RESID 49 (V): HA 4.858 4.858 4.580 0.278 RESID 49 (V): C 173.208 173.208 173.632 -0.424 RESID 49 (V): CA 59.860 59.860 59.355 0.505 RESID 49 (V): CB 34.852 34.852 34.749 0.103 RESID 49 (V): H 9.400 9.400 9.151 0.249 RESID 50 (K): N 128.107 128.107 123.943 4.164 RESID 50 (K): HA 5.924 5.924 4.951 0.973 RESID 50 (K): C 176.671 176.671 174.212 2.459 RESID 50 (K): CA 55.052 55.052 55.267 -0.214 RESID 50 (K): CB 34.355 34.355 34.839 -0.484 RESID 50 (K): H 8.997 8.997 8.121 0.876 RESID 51 (Y): N 124.310 124.310 123.015 1.295 RESID 51 (Y): HA 5.551 5.551 4.837 0.714 RESID 51 (Y): C 171.343 171.343 174.406 -3.063 RESID 51 (Y): CA 55.492 55.492 56.492 -1.000 RESID 51 (Y): CB 41.452 41.452 43.009 -1.557 RESID 51 (Y): H 9.478 9.478 8.918 0.560 RESID 52 (V): N 122.068 122.068 121.523 0.545 RESID 52 (V): HA 4.720 4.720 4.527 0.193 RESID 52 (V): C 176.045 176.045 175.174 0.871 RESID 52 (V): CA 59.580 59.580 60.317 -0.737 RESID 52 (V): CB 32.688 32.688 32.017 0.672 RESID 52 (V): H 8.702 8.702 9.277 -0.575 RESID 53 (P): HA 4.367 4.367 4.826 -0.459 RESID 53 (P): C 177.111 177.111 177.858 -0.747 RESID 53 (P): CA 64.341 64.341 64.776 -0.435 RESID 53 (P): CB 31.940 31.940 31.979 -0.039 RESID 54 (S): N 109.924 109.924 114.058 -4.134 RESID 54 (S): HA 4.345 4.345 4.272 0.073 RESID 54 (S): C 174.580 174.580 175.768 -1.188 RESID 54 (S): CA 59.726 59.726 60.647 -0.921 RESID 54 (S): CB 62.635 62.635 63.134 -0.499 RESID 54 (S): H 7.898 7.898 8.473 -0.575 RESID 55 (V): N 121.919 121.919 119.476 2.443 RESID 55 (V): HA 4.123 4.123 4.001 0.122 RESID 55 (V): C 174.607 174.607 176.017 -1.410 RESID 55 (V): CA 63.721 63.721 64.244 -0.523 RESID 55 (V): CB 34.568 34.568 32.922 1.646 RESID 55 (V): H 8.163 8.163 7.528 0.635 RESID 56 (V): N 121.380 121.380 117.828 3.552 RESID 56 (V): HA 4.571 4.571 4.355 0.216 RESID 56 (V): C 170.477 170.477 173.715 -3.238 RESID 56 (V): CA 59.833 59.833 60.089 -0.256 RESID 56 (V): CB 35.420 35.420 34.738 0.682 RESID 56 (V): H 8.254 8.254 8.079 0.175 RESID 57 (C): N 121.201 121.201 123.745 -2.544 RESID 57 (C): HA 5.104 5.104 4.745 0.359 RESID 57 (C): C 176.591 176.591 175.692 0.899 RESID 57 (C): CA 55.625 55.625 57.867 -2.242 RESID 57 (C): CB 30.878 30.878 30.029 0.849 RESID 57 (C): H 7.885 7.885 8.539 -0.654 RESID 58 (L): N 125.028 125.028 122.605 2.423 RESID 58 (L): HA 3.628 3.628 3.979 -0.351 RESID 58 (L): C 179.335 179.335 179.216 0.119 RESID 58 (L): CA 57.405 57.405 57.772 -0.367 RESID 58 (L): CB 41.308 41.308 41.896 -0.588 RESID 58 (L): H 8.555 8.555 8.598 -0.043 RESID 59 (Q): N 120.812 120.812 118.799 2.013 RESID 59 (Q): HA 3.969 3.969 4.046 -0.077 RESID 59 (Q): C 178.629 178.629 178.049 0.580 RESID 59 (Q): CA 59.753 59.753 59.108 0.645 RESID 59 (Q): CB 27.888 27.888 27.810 0.078 RESID 59 (Q): H 9.081 9.081 8.574 0.507 RESID 60 (Q): N 120.513 120.513 119.268 1.245 RESID 60 (Q): HA 4.161 4.161 4.094 0.067 RESID 60 (Q): C 179.002 179.002 178.271 0.731 RESID 60 (Q): CA 58.887 58.887 58.921 -0.034 RESID 60 (Q): CB 28.749 28.749 28.464 0.285 RESID 60 (Q): H 7.793 7.793 7.660 0.133 RESID 61 (V): N 119.886 119.886 119.537 0.349 RESID 61 (V): HA 3.294 3.294 3.557 -0.263 RESID 61 (V): C 177.564 177.564 178.014 -0.450 RESID 61 (V): CA 67.104 67.104 66.551 0.553 RESID 61 (V): CB 31.233 31.233 31.442 -0.209 RESID 61 (V): H 7.359 7.359 7.459 -0.100 RESID 62 (C): N 116.059 116.059 118.956 -2.897 RESID 62 (C): HA 3.804 3.804 4.054 -0.250 RESID 62 (C): C 177.630 177.630 176.839 0.791 RESID 62 (C): CA 64.667 64.667 63.123 1.544 RESID 62 (C): CB 26.513 26.513 26.417 0.096 RESID 62 (C): H 8.034 8.034 8.284 -0.250 RESID 63 (H): N 121.440 121.440 120.452 0.988 RESID 63 (H): HA 4.423 4.423 4.170 0.253 RESID 63 (H): C 178.097 178.097 177.316 0.781 RESID 63 (H): CA 59.340 59.340 60.098 -0.758 RESID 63 (H): CB 30.381 30.381 29.778 0.603 RESID 63 (H): H 8.430 8.430 8.534 -0.104 RESID 64 (Q): N 118.839 118.839 117.634 1.205 RESID 64 (Q): HA 4.027 4.027 3.976 0.051 RESID 64 (Q): C 178.536 178.536 178.488 0.048 RESID 64 (Q): CA 59.340 59.340 58.539 0.801 RESID 64 (Q): CB 28.110 28.110 28.239 -0.129 RESID 64 (Q): H 8.102 8.102 7.809 0.293 RESID 65 (I): N 119.228 119.228 119.784 -0.556 RESID 65 (I): HA 3.685 3.685 3.940 -0.255 RESID 65 (I): C 178.656 178.656 177.601 1.055 RESID 65 (I): CA 66.052 66.052 63.487 2.565 RESID 65 (I): CB 38.365 38.365 38.022 0.343 RESID 65 (I): H 7.858 7.858 7.447 0.411 RESID 66 (G): N 109.453 109.453 107.668 1.785 RESID 66 (G): C 178.643 178.643 175.970 2.673 RESID 66 (G): CA 47.102 47.102 47.090 0.012 RESID 66 (G): H 8.379 8.379 8.271 0.108 RESID 67 (D): N 123.114 123.114 121.375 1.739 RESID 67 (D): HA 4.464 4.464 4.216 0.248 RESID 67 (D): C 177.497 177.497 177.776 -0.279 RESID 67 (D): CA 56.557 56.557 56.468 0.089 RESID 67 (D): CB 41.097 41.097 40.797 0.300 RESID 67 (D): H 8.091 8.091 8.193 -0.102 RESID 68 (M): N 115.939 115.939 117.214 -1.275 RESID 68 (M): HA 4.297 4.297 4.197 0.100 RESID 68 (M): C 175.739 175.739 176.849 -1.110 RESID 68 (M): CA 56.490 56.490 55.808 0.682 RESID 68 (M): CB 34.355 34.355 33.114 1.241 RESID 68 (M): H 7.576 7.576 7.481 0.095 RESID 69 (G): N 104.775 104.775 105.435 -0.660 RESID 69 (G): C 173.328 173.328 173.597 -0.269 RESID 69 (G): CA 44.785 44.785 44.279 0.506 RESID 69 (G): H 7.880 7.880 7.586 0.294 RESID 70 (F): N 118.809 118.809 119.875 -1.066 RESID 70 (F): HA 4.912 4.912 4.680 0.232 RESID 70 (F): C 173.768 173.768 174.135 -0.367 RESID 70 (F): CA 56.158 56.158 56.125 0.033 RESID 70 (F): CB 40.636 40.636 41.053 -0.417 RESID 70 (F): H 6.905 6.905 7.221 -0.316 RESID 71 (E): N 119.497 119.497 123.116 -3.619 RESID 71 (E): HA 4.581 4.581 4.744 -0.163 RESID 71 (E): C 174.993 174.993 174.678 0.315 RESID 71 (E): CA 56.212 56.212 55.513 0.699 RESID 71 (E): CB 31.375 31.375 31.800 -0.425 RESID 71 (E): H 8.081 8.081 8.641 -0.560 RESID 72 (A): N 129.662 129.662 129.457 0.205 RESID 72 (A): HA 5.835 5.835 5.461 0.374 RESID 72 (A): C 176.179 176.179 176.217 -0.038 RESID 72 (A): CA 49.992 49.992 50.443 -0.451 RESID 72 (A): CB 22.964 22.964 21.651 1.313 RESID 72 (A): H 8.925 8.925 8.425 0.500 RESID 73 (S): N 114.042 114.042 117.154 -3.112 RESID 73 (S): HA 4.716 4.716 4.852 -0.136 RESID 73 (S): C 172.675 172.675 173.608 -0.933 RESID 73 (S): CA 57.156 57.156 56.978 0.178 RESID 73 (S): CB 65.581 65.581 67.051 -1.470 RESID 73 (S): H 8.794 8.794 8.578 0.216 RESID 74 (I): N 122.487 122.487 124.909 -2.422 RESID 74 (I): HA 3.976 3.976 4.194 -0.218 RESID 74 (I): C 176.045 176.045 175.163 0.882 RESID 74 (I): CA 62.576 62.576 61.435 1.141 RESID 74 (I): CB 38.471 38.471 38.952 -0.481 RESID 74 (I): H 8.813 8.813 8.694 0.118 RESID 75 (A): N 131.516 131.516 131.366 0.150 RESID 75 (A): HA 4.464 4.464 4.725 -0.261 RESID 75 (A): C 176.045 176.045 175.967 0.078 RESID 75 (A): CA 52.229 52.229 50.890 1.339 RESID 75 (A): CB 19.842 19.842 20.496 -0.654 RESID 75 (A): H 8.400 8.400 8.948 -0.548 N HA C CA CB H RESID 3 (H): -0.717 -0.299 -0.036 2.012 2.379 -0.094 RESID 4 (M): 3.762 ----- -1.761 3.967 6.554 -0.358 RESID 5 (Q): ----- 0.112 -1.088 -1.952 0.059 ----- RESID 6 (V): 4.171 -0.132 1.714 0.750 -0.493 0.355 RESID 7 (A): -0.856 -0.759 -0.961 0.533 -0.419 -0.115 RESID 8 (T): 0.657 0.089 1.084 2.394 0.562 -0.169 RESID 9 (S): 2.931 0.190 -0.884 0.486 1.384 0.827 RESID 10 (T): 5.901 -0.189 -0.410 1.647 -0.744 0.603 RESID 11 (V): -0.175 -0.143 0.128 -1.509 0.122 -0.115 RESID 12 (R): 0.587 -0.356 1.157 0.763 -1.350 -0.049 RESID 13 (I): 0.013 -0.065 0.414 1.165 -0.036 0.268 RESID 14 (L): -2.887 -0.019 2.847 0.061 -2.115 -0.065 RESID 15 (G): -2.507 ----- 1.988 0.084 ----- 0.763 RESID 16 (M): 1.606 0.275 1.124 0.259 1.672 -0.004 RESID 17 (T): ----- ----- 0.502 1.664 -5.908 ----- RESID 18 (C): -6.583 0.475 0.965 -5.948 14.166 -0.313 RESID 19 (Q): 1.730 0.302 -1.897 -2.690 2.497 -0.429 RESID 20 (S): 0.186 0.180 0.499 ----- ----- -0.484 RESID 21 (C): 5.755 -0.250 0.478 2.239 3.196 0.662 RESID 22 (V): -4.993 0.806 -0.840 -0.623 0.389 -0.927 RESID 23 (K): -2.301 0.156 -0.646 -1.278 0.347 -0.489 RESID 24 (S): -1.902 -0.147 0.623 -0.299 -0.562 0.122 RESID 25 (I): 0.212 -0.220 0.773 1.902 0.897 -0.343 RESID 26 (E): -2.146 -0.321 1.153 1.555 0.615 0.474 RESID 27 (D): 0.170 -0.068 -0.818 0.141 -0.120 0.935 RESID 28 (R): -1.365 -0.008 0.385 0.352 0.261 0.155 RESID 29 (I): -3.413 0.116 -0.012 -3.474 -2.918 -0.010 RESID 30 (S): -2.862 -0.121 -1.870 0.689 -0.178 -0.192 RESID 31 (N): -3.602 0.211 -0.161 -1.154 0.920 -0.763 RESID 32 (L): 1.430 -0.034 1.306 0.674 -0.923 0.388 RESID 33 (K): -1.546 -0.231 -0.431 0.809 -0.913 -0.193 RESID 34 (G): -0.989 ----- -0.431 0.992 ----- -0.034 RESID 35 (I): -1.152 0.081 0.360 -3.452 -3.028 -0.411 RESID 36 (I): 1.636 -0.223 -0.037 -0.252 -0.308 0.296 RESID 37 (S): -1.726 0.003 -0.156 -0.666 -0.249 -0.197 RESID 38 (M): -0.622 0.062 -1.552 0.150 -0.339 0.151 RESID 39 (K): -1.892 0.258 2.073 -1.179 -0.281 -1.034 RESID 40 (V): 5.934 -0.043 -0.054 1.175 -1.164 1.850 RESID 41 (S): -3.926 0.149 0.250 -1.604 0.798 0.682 RESID 42 (L): 4.899 0.824 0.530 0.593 -0.169 0.918 RESID 43 (E): -0.606 0.793 0.461 1.255 0.327 0.828 RESID 44 (Q): -4.860 0.096 -0.135 -0.618 0.492 -0.136 RESID 45 (G): 3.098 ----- 1.223 2.061 ----- -0.191 RESID 46 (S): -3.378 -0.053 -0.645 -0.185 1.018 0.279 RESID 47 (A): -4.816 0.234 0.042 0.131 2.664 0.318 RESID 48 (T): -1.456 -0.298 0.036 0.071 -0.017 -0.443 RESID 49 (V): 7.742 0.278 -0.424 0.505 0.103 0.249 RESID 50 (K): 4.164 0.973 2.459 -0.214 -0.484 0.876 RESID 51 (Y): 1.295 0.714 -3.063 -1.000 -1.557 0.560 RESID 52 (V): 0.545 0.193 0.871 -0.737 0.672 -0.575 RESID 53 (P): ----- -0.459 -0.747 -0.435 -0.039 ----- RESID 54 (S): -4.134 0.073 -1.188 -0.921 -0.499 -0.575 RESID 55 (V): 2.443 0.122 -1.410 -0.523 1.646 0.635 RESID 56 (V): 3.552 0.216 -3.238 -0.256 0.682 0.175 RESID 57 (C): -2.544 0.359 0.899 -2.242 0.849 -0.654 RESID 58 (L): 2.423 -0.351 0.119 -0.367 -0.588 -0.043 RESID 59 (Q): 2.013 -0.077 0.580 0.645 0.078 0.507 RESID 60 (Q): 1.245 0.067 0.731 -0.034 0.285 0.133 RESID 61 (V): 0.349 -0.263 -0.450 0.553 -0.209 -0.100 RESID 62 (C): -2.897 -0.250 0.791 1.544 0.096 -0.250 RESID 63 (H): 0.988 0.253 0.781 -0.758 0.603 -0.104 RESID 64 (Q): 1.205 0.051 0.048 0.801 -0.129 0.293 RESID 65 (I): -0.556 -0.255 1.055 2.565 0.343 0.411 RESID 66 (G): 1.785 ----- 2.673 0.012 ----- 0.108 RESID 67 (D): 1.739 0.248 -0.279 0.089 0.300 -0.102 RESID 68 (M): -1.275 0.100 -1.110 0.682 1.241 0.095 RESID 69 (G): -0.660 ----- -0.269 0.506 ----- 0.294 RESID 70 (F): -1.066 0.232 -0.367 0.033 -0.417 -0.316 RESID 71 (E): -3.619 -0.163 0.315 0.699 -0.425 -0.560 RESID 72 (A): 0.205 0.374 -0.038 -0.451 1.313 0.500 RESID 73 (S): -3.112 -0.136 -0.933 0.178 -1.470 0.216 RESID 74 (I): -2.422 -0.218 0.882 1.141 -0.481 0.118 RESID 75 (A): 0.150 -0.261 0.078 1.339 -0.654 -0.548 DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 71 Average Difference: 0.173 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 77 Average Difference: -0.075 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 74 Average Difference: -0.072 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 73 Average Difference: -0.094 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 2.320 ppm Count: 67 Average Difference: -0.304 +/- 2.318 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 71 Average Difference: -0.065 +/- 0.500 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 110.347 -0.688 RESID 2 (G): C 174.061 174.061 173.748 0.313 RESID 2 (G): CA 45.651 45.651 45.198 0.453 RESID 2 (G): H 8.539 8.539 8.439 0.100 RESID 3 (H): N 120.603 120.603 118.023 2.580 RESID 3 (H): HA 4.409 4.409 4.508 -0.099 RESID 3 (H): C 176.072 176.072 174.707 1.365 RESID 3 (H): CA 56.011 56.011 56.841 -0.830 RESID 3 (H): CB 33.362 33.362 30.184 3.178 RESID 3 (H): H 8.030 8.030 8.280 -0.249 RESID 4 (M): N 124.310 124.310 123.801 0.509 RESID 4 (M): C 176.179 176.179 174.885 1.294 RESID 4 (M): CA 61.071 61.071 54.097 6.974 RESID 4 (M): CB 38.720 38.720 34.963 3.757 RESID 4 (M): H 8.410 8.410 7.619 0.791 RESID 5 (Q): HA 4.296 4.296 4.064 0.232 RESID 5 (Q): C 174.687 174.687 175.467 -0.780 RESID 5 (Q): CA 56.218 56.218 57.552 -1.334 RESID 5 (Q): CB 29.561 29.561 29.291 0.270 RESID 6 (V): N 120.095 120.095 117.289 2.806 RESID 6 (V): HA 4.347 4.347 4.166 0.181 RESID 6 (V): C 174.807 174.807 174.836 -0.029 RESID 6 (V): CA 61.418 61.418 61.429 -0.011 RESID 6 (V): CB 34.320 34.320 32.174 2.146 RESID 6 (V): H 7.942 7.942 7.510 0.432 RESID 7 (A): N 130.230 130.230 131.643 -1.413 RESID 7 (A): HA 4.635 4.635 4.773 -0.138 RESID 7 (A): C 174.913 174.913 176.151 -1.238 RESID 7 (A): CA 50.684 50.684 50.585 0.099 RESID 7 (A): CB 21.637 21.637 21.949 -0.312 RESID 7 (A): H 8.952 8.952 8.982 -0.030 RESID 8 (T): N 114.219 114.219 113.027 1.192 RESID 8 (T): HA 5.594 5.594 5.610 -0.016 RESID 8 (T): C 174.846 174.846 173.943 0.903 RESID 8 (T): CA 61.524 61.524 59.416 2.108 RESID 8 (T): CB 71.228 71.228 71.292 -0.064 RESID 8 (T): H 8.211 8.211 8.205 0.006 RESID 9 (S): N 121.231 121.231 117.923 3.308 RESID 9 (S): HA 5.049 5.049 4.765 0.284 RESID 9 (S): C 172.023 172.023 172.469 -0.446 RESID 9 (S): CA 57.822 57.822 57.827 -0.005 RESID 9 (S): CB 67.178 67.178 65.474 1.704 RESID 9 (S): H 9.329 9.329 8.654 0.675 RESID 10 (T): N 119.646 119.646 116.167 3.479 RESID 10 (T): HA 5.423 5.423 5.593 -0.170 RESID 10 (T): C 173.754 173.754 173.534 0.220 RESID 10 (T): CA 61.591 61.591 59.723 1.868 RESID 10 (T): CB 70.230 70.230 71.261 -1.031 RESID 10 (T): H 8.790 8.790 8.813 -0.023 RESID 11 (V): N 122.726 122.726 117.275 5.451 RESID 11 (V): HA 4.688 4.688 5.311 -0.623 RESID 11 (V): C 174.940 174.940 174.004 0.936 RESID 11 (V): CA 59.487 59.487 58.999 0.488 RESID 11 (V): CB 35.207 35.207 35.775 -0.568 RESID 11 (V): H 8.973 8.973 9.259 -0.286 RESID 12 (R): N 127.240 127.240 122.542 4.698 RESID 12 (R): HA 4.551 4.551 5.297 -0.746 RESID 12 (R): C 175.632 175.632 175.465 0.167 RESID 12 (R): CA 55.731 55.731 54.018 1.713 RESID 12 (R): CB 31.020 31.020 33.066 -2.046 RESID 12 (R): H 9.274 9.274 9.155 0.119 RESID 13 (I): N 123.234 123.234 118.239 4.995 RESID 13 (I): HA 4.741 4.741 5.070 -0.329 RESID 13 (I): C 174.540 174.540 174.329 0.211 RESID 13 (I): CA 60.978 60.978 59.204 1.774 RESID 13 (I): CB 41.487 41.487 41.147 0.340 RESID 13 (I): H 8.210 8.210 8.714 -0.504 RESID 14 (L): N 128.287 128.287 126.561 1.726 RESID 14 (L): HA 4.765 4.765 4.774 -0.009 RESID 14 (L): C 177.391 177.391 175.071 2.320 RESID 14 (L): CA 54.107 54.107 54.346 -0.239 RESID 14 (L): CB 43.616 43.616 44.289 -0.673 RESID 14 (L): H 9.146 9.146 8.972 0.174 RESID 15 (G): N 107.835 107.835 112.524 -4.689 RESID 15 (G): C 175.726 175.726 174.896 0.830 RESID 15 (G): CA 45.344 45.344 45.564 -0.220 RESID 15 (G): H 8.515 8.515 8.049 0.466 RESID 16 (M): N 120.244 120.244 119.865 0.379 RESID 16 (M): HA 4.699 4.699 4.478 0.221 RESID 16 (M): C 177.404 177.404 177.496 -0.092 RESID 16 (M): CA 57.116 57.116 57.122 -0.006 RESID 16 (M): CB 34.852 34.852 32.432 2.420 RESID 16 (M): H 8.925 8.925 8.727 0.198 RESID 17 (T): C 174.700 174.700 174.567 0.133 RESID 17 (T): CA 62.736 62.736 60.403 2.333 RESID 17 (T): CB 64.427 64.427 67.165 -2.738 RESID 18 (C): N 120.513 120.513 118.874 1.639 RESID 18 (C): HA 4.423 4.423 3.993 0.430 RESID 18 (C): C 177.431 177.431 176.201 1.230 RESID 18 (C): CA 55.507 55.507 60.829 -5.322 RESID 18 (C): CB 42.264 42.264 28.096 14.168 RESID 18 (C): H 8.691 8.691 8.022 0.669 RESID 19 (Q): N 121.231 121.231 120.702 0.529 RESID 19 (Q): HA 4.338 4.338 3.944 0.394 RESID 19 (Q): C 175.832 175.832 177.760 -1.928 RESID 19 (Q): CA 56.583 56.583 58.320 -1.737 RESID 19 (Q): CB 30.678 30.678 27.024 3.654 RESID 19 (Q): H 8.342 8.342 8.398 -0.056 RESID 20 (S): N 116.089 116.089 116.037 0.052 RESID 20 (S): HA 4.381 4.381 4.179 0.202 RESID 20 (S): C 177.004 177.004 176.183 0.821 RESID 20 (S): H 7.953 7.953 7.802 0.151 RESID 21 (C): N 125.147 125.147 119.537 5.610 RESID 21 (C): HA 4.082 4.082 4.071 0.011 RESID 21 (C): C 177.004 177.004 176.776 0.228 RESID 21 (C): CA 63.162 63.162 61.135 2.027 RESID 21 (C): CB 28.854 28.854 25.507 3.347 RESID 21 (C): H 7.854 7.854 7.359 0.495 RESID 22 (V): N 118.062 118.062 122.292 -4.230 RESID 22 (V): HA 4.352 4.352 3.552 0.800 RESID 22 (V): C 177.178 177.178 178.295 -1.117 RESID 22 (V): CA 66.545 66.545 66.633 -0.088 RESID 22 (V): CB 31.730 31.730 30.932 0.798 RESID 22 (V): H 6.834 6.834 7.607 -0.773 RESID 23 (K): N 117.823 117.823 120.180 -2.357 RESID 23 (K): HA 4.082 4.082 3.956 0.126 RESID 23 (K): C 178.456 178.456 179.351 -0.895 RESID 23 (K): CA 58.794 58.794 59.985 -1.191 RESID 23 (K): CB 32.439 32.439 32.137 0.302 RESID 23 (K): H 7.936 7.936 7.703 0.233 RESID 24 (S): N 113.895 113.895 114.973 -1.078 RESID 24 (S): HA 4.068 4.068 4.240 -0.172 RESID 24 (S): C 177.364 177.364 176.830 0.534 RESID 24 (S): CA 62.017 62.017 61.801 0.216 RESID 24 (S): CB 62.600 62.600 63.104 -0.504 RESID 24 (S): H 8.062 8.062 8.177 -0.115 RESID 25 (I): N 122.845 122.845 117.230 5.615 RESID 25 (I): HA 3.542 3.542 3.909 -0.367 RESID 25 (I): C 177.537 177.537 177.019 0.518 RESID 25 (I): CA 66.012 66.012 63.867 2.145 RESID 25 (I): CB 38.791 38.791 37.454 1.337 RESID 25 (I): H 7.888 7.888 8.250 -0.362 RESID 26 (E): N 118.630 118.630 122.658 -4.028 RESID 26 (E): HA 3.628 3.628 3.890 -0.262 RESID 26 (E): C 180.041 180.041 178.351 1.690 RESID 26 (E): CA 61.178 61.178 60.057 1.121 RESID 26 (E): CB 29.601 29.601 29.455 0.146 RESID 26 (E): H 8.519 8.519 8.154 0.365 RESID 27 (D): N 119.676 119.676 118.950 0.726 RESID 27 (D): HA 4.338 4.338 4.424 -0.086 RESID 27 (D): C 178.070 178.070 179.267 -1.197 RESID 27 (D): CA 57.529 57.529 57.121 0.408 RESID 27 (D): CB 40.423 40.423 40.267 0.156 RESID 27 (D): H 8.973 8.973 7.871 1.102 RESID 28 (R): N 118.092 118.092 120.078 -1.986 RESID 28 (R): HA 4.181 4.181 4.120 0.061 RESID 28 (R): C 179.296 179.296 178.821 0.475 RESID 28 (R): CA 58.595 58.595 58.390 0.205 RESID 28 (R): CB 30.310 30.310 29.864 0.446 RESID 28 (R): H 7.630 7.630 7.366 0.264 RESID 29 (I): N 116.597 116.597 120.042 -3.445 RESID 29 (I): HA 3.947 3.947 3.696 0.251 RESID 29 (I): C 177.777 177.777 178.534 -0.757 RESID 29 (I): CA 60.685 60.685 65.106 -4.421 RESID 29 (I): CB 35.278 35.278 37.786 -2.508 RESID 29 (I): H 8.427 8.427 8.605 -0.178 RESID 30 (S): N 113.160 113.160 115.723 -2.563 RESID 30 (S): HA 4.049 4.049 4.205 -0.156 RESID 30 (S): C 173.941 173.941 175.892 -1.951 RESID 30 (S): CA 62.110 62.110 61.130 0.980 RESID 30 (S): CB 62.884 62.884 62.806 0.078 RESID 30 (S): H 8.236 8.236 8.516 -0.280 RESID 31 (N): N 115.520 115.520 119.005 -3.485 RESID 31 (N): HA 4.774 4.774 4.636 0.138 RESID 31 (N): C 175.046 175.046 175.413 -0.367 RESID 31 (N): CA 53.547 53.547 54.140 -0.593 RESID 31 (N): CB 39.997 39.997 38.836 1.161 RESID 31 (N): H 6.919 6.919 7.932 -1.013 RESID 32 (L): N 122.666 122.666 121.940 0.726 RESID 32 (L): HA 4.336 4.336 4.366 -0.030 RESID 32 (L): C 177.071 177.071 175.568 1.503 RESID 32 (L): CA 54.839 54.839 54.744 0.095 RESID 32 (L): CB 41.807 41.807 42.635 -0.828 RESID 32 (L): H 7.620 7.620 7.225 0.395 RESID 33 (K): N 125.955 125.955 126.979 -1.024 RESID 33 (K): HA 4.054 4.054 4.405 -0.351 RESID 33 (K): C 176.698 176.698 176.849 -0.151 RESID 33 (K): CA 57.982 57.982 56.881 1.101 RESID 33 (K): CB 31.942 31.942 33.024 -1.082 RESID 33 (K): H 8.451 8.451 8.535 -0.084 RESID 34 (G): N 110.541 110.541 109.522 1.019 RESID 34 (G): C 173.381 173.381 174.470 -1.089 RESID 34 (G): CA 45.544 45.544 44.653 0.891 RESID 34 (G): H 8.616 8.616 8.631 -0.015 RESID 35 (I): N 119.258 119.258 117.752 1.506 RESID 35 (I): HA 4.272 4.272 4.456 -0.184 RESID 35 (I): C 176.352 176.352 174.749 1.603 RESID 35 (I): CA 58.608 58.608 61.820 -3.212 RESID 35 (I): CB 35.029 35.029 38.644 -3.615 RESID 35 (I): H 7.580 7.580 7.313 0.267 RESID 36 (I): N 130.708 130.708 126.568 4.140 RESID 36 (I): HA 4.081 4.081 4.366 -0.285 RESID 36 (I): C 176.298 176.298 176.351 -0.053 RESID 36 (I): CA 61.791 61.791 62.012 -0.221 RESID 36 (I): CB 38.152 38.152 38.008 0.144 RESID 36 (I): H 9.244 9.244 8.863 0.381 RESID 37 (S): N 111.336 111.336 110.830 0.506 RESID 37 (S): HA 4.613 4.613 4.599 0.014 RESID 37 (S): C 171.809 171.809 171.805 0.004 RESID 37 (S): CA 57.636 57.636 57.904 -0.268 RESID 37 (S): CB 64.729 64.729 64.876 -0.147 RESID 37 (S): H 8.002 8.002 7.988 0.014 RESID 38 (M): N 123.742 123.742 115.158 8.584 RESID 38 (M): HA 5.006 5.006 4.934 0.072 RESID 38 (M): C 172.755 172.755 174.488 -1.733 RESID 38 (M): CA 54.719 54.719 55.052 -0.333 RESID 38 (M): CB 35.562 35.562 37.048 -1.486 RESID 38 (M): H 8.651 8.651 8.112 0.539 RESID 39 (K): N 126.343 126.343 120.653 5.690 RESID 39 (K): HA 4.954 4.954 4.724 0.230 RESID 39 (K): C 175.872 175.872 174.672 1.200 RESID 39 (K): CA 53.907 53.907 55.236 -1.329 RESID 39 (K): CB 34.604 34.604 35.893 -1.289 RESID 39 (K): H 8.173 8.173 8.865 -0.692 RESID 40 (V): N 131.217 131.217 124.265 6.952 RESID 40 (V): HA 4.267 4.267 4.263 0.003 RESID 40 (V): C 174.327 174.327 175.048 -0.721 RESID 40 (V): CA 61.899 61.899 61.410 0.489 RESID 40 (V): CB 32.617 32.617 33.639 -1.022 RESID 40 (V): H 10.339 10.339 8.584 1.755 RESID 41 (S): N 121.440 121.440 122.404 -0.964 RESID 41 (S): HA 4.878 4.878 4.758 0.120 RESID 41 (S): C 175.179 175.179 174.684 0.495 RESID 41 (S): CA 55.359 55.359 56.170 -0.811 RESID 41 (S): CB 63.381 63.381 63.806 -0.425 RESID 41 (S): H 9.122 9.122 8.595 0.527 RESID 42 (L): N 131.575 131.575 130.305 1.270 RESID 42 (L): HA 4.805 4.805 4.062 0.743 RESID 42 (L): C 179.189 179.189 177.988 1.201 RESID 42 (L): CA 58.262 58.262 57.438 0.824 RESID 42 (L): CB 41.913 41.913 42.170 -0.257 RESID 42 (L): H 9.139 9.139 8.816 0.323 RESID 43 (E): N 117.524 117.524 117.532 -0.008 RESID 43 (E): HA 4.805 4.805 4.017 0.788 RESID 43 (E): C 178.456 178.456 178.038 0.418 RESID 43 (E): CA 59.926 59.926 58.958 0.968 RESID 43 (E): CB 29.317 29.317 28.995 0.322 RESID 43 (E): H 9.041 9.041 8.559 0.482 RESID 44 (Q): N 113.278 113.278 117.996 -4.718 RESID 44 (Q): HA 4.336 4.336 4.214 0.122 RESID 44 (Q): C 176.765 176.765 177.341 -0.576 RESID 44 (Q): CA 55.545 55.545 56.269 -0.724 RESID 44 (Q): CB 29.601 29.601 29.580 0.021 RESID 44 (Q): H 7.651 7.651 7.708 -0.057 RESID 45 (G): N 110.453 110.453 108.169 2.284 RESID 45 (G): C 174.487 174.487 173.654 0.833 RESID 45 (G): CA 47.342 47.342 45.678 1.664 RESID 45 (G): H 7.884 7.884 8.209 -0.325 RESID 46 (S): N 111.130 111.130 115.777 -4.647 RESID 46 (S): HA 5.412 5.412 5.670 -0.258 RESID 46 (S): C 171.503 171.503 172.342 -0.839 RESID 46 (S): CA 56.544 56.544 56.847 -0.303 RESID 46 (S): CB 66.327 66.327 66.901 -0.574 RESID 46 (S): H 7.807 7.807 7.437 0.370 RESID 47 (A): N 120.663 120.663 124.104 -3.441 RESID 47 (A): HA 5.295 5.295 5.140 0.155 RESID 47 (A): C 175.806 175.806 175.597 0.209 RESID 47 (A): CA 50.352 50.352 50.472 -0.120 RESID 47 (A): CB 24.951 24.951 22.575 2.376 RESID 47 (A): H 9.349 9.349 9.191 0.158 RESID 48 (T): N 117.344 117.344 119.055 -1.711 RESID 48 (T): HA 4.880 4.880 5.246 -0.366 RESID 48 (T): C 173.847 173.847 173.998 -0.151 RESID 48 (T): CA 62.163 62.163 61.582 0.581 RESID 48 (T): CB 69.698 69.698 70.183 -0.485 RESID 48 (T): H 8.634 8.634 9.031 -0.397 RESID 49 (V): N 129.782 129.782 121.047 8.735 RESID 49 (V): HA 4.858 4.858 4.526 0.332 RESID 49 (V): C 173.208 173.208 173.403 -0.195 RESID 49 (V): CA 59.860 59.860 59.401 0.459 RESID 49 (V): CB 34.852 34.852 34.041 0.811 RESID 49 (V): H 9.400 9.400 9.312 0.088 RESID 50 (K): N 128.107 128.107 124.724 3.383 RESID 50 (K): HA 5.924 5.924 5.009 0.915 RESID 50 (K): C 176.671 176.671 174.163 2.508 RESID 50 (K): CA 55.052 55.052 55.015 0.037 RESID 50 (K): CB 34.355 34.355 34.743 -0.388 RESID 50 (K): H 8.997 8.997 8.202 0.795 RESID 51 (Y): N 124.310 124.310 123.679 0.631 RESID 51 (Y): HA 5.551 5.551 4.775 0.776 RESID 51 (Y): C 171.343 171.343 173.925 -2.582 RESID 51 (Y): CA 55.492 55.492 56.811 -1.319 RESID 51 (Y): CB 41.452 41.452 43.277 -1.825 RESID 51 (Y): H 9.478 9.478 8.987 0.491 RESID 52 (V): N 122.068 122.068 116.951 5.117 RESID 52 (V): HA 4.720 4.720 5.042 -0.322 RESID 52 (V): C 176.045 176.045 174.951 1.094 RESID 52 (V): CA 59.580 59.580 57.968 1.612 RESID 52 (V): CB 32.688 32.688 31.545 1.143 RESID 52 (V): H 8.702 8.702 9.090 -0.388 RESID 53 (P): HA 4.367 4.367 4.594 -0.227 RESID 53 (P): C 177.111 177.111 178.256 -1.145 RESID 53 (P): CA 64.341 64.341 65.748 -1.406 RESID 53 (P): CB 31.940 31.940 32.033 -0.093 RESID 54 (S): N 109.924 109.924 112.247 -2.323 RESID 54 (S): HA 4.345 4.345 4.290 0.055 RESID 54 (S): C 174.580 174.580 175.841 -1.261 RESID 54 (S): CA 59.726 59.726 61.244 -1.518 RESID 54 (S): CB 62.635 62.635 63.620 -0.985 RESID 54 (S): H 7.898 7.898 8.396 -0.498 RESID 55 (V): N 121.919 121.919 118.277 3.642 RESID 55 (V): HA 4.123 4.123 4.141 -0.018 RESID 55 (V): C 174.607 174.607 175.693 -1.086 RESID 55 (V): CA 63.721 63.721 63.440 0.281 RESID 55 (V): CB 34.568 34.568 33.707 0.861 RESID 55 (V): H 8.163 8.163 7.482 0.681 RESID 56 (V): N 121.380 121.380 118.977 2.403 RESID 56 (V): HA 4.571 4.571 4.318 0.253 RESID 56 (V): C 170.477 170.477 173.783 -3.306 RESID 56 (V): CA 59.833 59.833 60.398 -0.565 RESID 56 (V): CB 35.420 35.420 35.539 -0.119 RESID 56 (V): H 8.254 8.254 8.414 -0.160 RESID 57 (C): N 121.201 121.201 127.138 -5.937 RESID 57 (C): HA 5.104 5.104 4.793 0.311 RESID 57 (C): C 176.591 176.591 175.418 1.173 RESID 57 (C): CA 55.625 55.625 57.897 -2.272 RESID 57 (C): CB 30.878 30.878 28.979 1.899 RESID 57 (C): H 7.885 7.885 8.687 -0.802 RESID 58 (L): N 125.028 125.028 128.935 -3.907 RESID 58 (L): HA 3.628 3.628 3.935 -0.307 RESID 58 (L): C 179.335 179.335 178.719 0.616 RESID 58 (L): CA 57.405 57.405 58.233 -0.828 RESID 58 (L): CB 41.308 41.308 41.970 -0.662 RESID 58 (L): H 8.555 8.555 9.103 -0.548 RESID 59 (Q): N 120.812 120.812 117.591 3.221 RESID 59 (Q): HA 3.969 3.969 3.988 -0.019 RESID 59 (Q): C 178.629 178.629 178.319 0.310 RESID 59 (Q): CA 59.753 59.753 58.889 0.864 RESID 59 (Q): CB 27.888 27.888 27.977 -0.089 RESID 59 (Q): H 9.081 9.081 8.226 0.855 RESID 60 (Q): N 120.513 120.513 118.467 2.046 RESID 60 (Q): HA 4.161 4.161 4.238 -0.077 RESID 60 (Q): C 179.002 179.002 178.490 0.512 RESID 60 (Q): CA 58.887 58.887 58.513 0.374 RESID 60 (Q): CB 28.749 28.749 28.428 0.321 RESID 60 (Q): H 7.793 7.793 7.620 0.173 RESID 61 (V): N 119.886 119.886 120.507 -0.621 RESID 61 (V): HA 3.294 3.294 3.985 -0.691 RESID 61 (V): C 177.564 177.564 178.347 -0.783 RESID 61 (V): CA 67.104 67.104 66.327 0.777 RESID 61 (V): CB 31.233 31.233 31.173 0.060 RESID 61 (V): H 7.359 7.359 7.595 -0.236 RESID 62 (C): N 116.059 116.059 118.507 -2.448 RESID 62 (C): HA 3.804 3.804 4.017 -0.213 RESID 62 (C): C 177.630 177.630 176.785 0.845 RESID 62 (C): CA 64.667 64.667 62.833 1.834 RESID 62 (C): CB 26.513 26.513 26.375 0.138 RESID 62 (C): H 8.034 8.034 7.792 0.242 RESID 63 (H): N 121.440 121.440 118.405 3.035 RESID 63 (H): HA 4.423 4.423 4.249 0.174 RESID 63 (H): C 178.097 178.097 177.994 0.103 RESID 63 (H): CA 59.340 59.340 60.517 -1.177 RESID 63 (H): CB 30.381 30.381 29.540 0.841 RESID 63 (H): H 8.430 8.430 7.942 0.488 RESID 64 (Q): N 118.839 118.839 118.897 -0.058 RESID 64 (Q): HA 4.027 4.027 4.073 -0.046 RESID 64 (Q): C 178.536 178.536 178.650 -0.114 RESID 64 (Q): CA 59.340 59.340 59.300 0.040 RESID 64 (Q): CB 28.110 28.110 28.595 -0.485 RESID 64 (Q): H 8.102 8.102 7.998 0.104 RESID 65 (I): N 119.228 119.228 120.109 -0.881 RESID 65 (I): HA 3.685 3.685 3.922 -0.237 RESID 65 (I): C 178.656 178.656 177.328 1.328 RESID 65 (I): CA 66.052 66.052 63.581 2.471 RESID 65 (I): CB 38.365 38.365 38.071 0.294 RESID 65 (I): H 7.858 7.858 7.509 0.349 RESID 66 (G): N 109.453 109.453 107.963 1.490 RESID 66 (G): C 178.643 178.643 176.519 2.124 RESID 66 (G): CA 47.102 47.102 47.386 -0.284 RESID 66 (G): H 8.379 8.379 8.148 0.231 RESID 67 (D): N 123.114 123.114 121.878 1.236 RESID 67 (D): HA 4.464 4.464 4.510 -0.046 RESID 67 (D): C 177.497 177.497 177.770 -0.273 RESID 67 (D): CA 56.557 56.557 56.130 0.426 RESID 67 (D): CB 41.097 41.097 40.963 0.134 RESID 67 (D): H 8.091 8.091 8.509 -0.418 RESID 68 (M): N 115.939 115.939 117.277 -1.338 RESID 68 (M): HA 4.297 4.297 4.357 -0.060 RESID 68 (M): C 175.739 175.739 177.115 -1.376 RESID 68 (M): CA 56.490 56.490 55.954 0.536 RESID 68 (M): CB 34.355 34.355 33.428 0.927 RESID 68 (M): H 7.576 7.576 7.531 0.045 RESID 69 (G): N 104.775 104.775 104.838 -0.063 RESID 69 (G): C 173.328 173.328 173.905 -0.577 RESID 69 (G): CA 44.785 44.785 44.382 0.403 RESID 69 (G): H 7.880 7.880 7.546 0.334 RESID 70 (F): N 118.809 118.809 120.430 -1.621 RESID 70 (F): HA 4.912 4.912 4.763 0.149 RESID 70 (F): C 173.768 173.768 174.340 -0.572 RESID 70 (F): CA 56.158 56.158 57.203 -1.045 RESID 70 (F): CB 40.636 40.636 41.273 -0.637 RESID 70 (F): H 6.905 6.905 7.924 -1.019 RESID 71 (E): N 119.497 119.497 123.189 -3.692 RESID 71 (E): HA 4.581 4.581 4.574 0.007 RESID 71 (E): C 174.993 174.993 174.709 0.284 RESID 71 (E): CA 56.212 56.212 55.513 0.699 RESID 71 (E): CB 31.375 31.375 31.704 -0.329 RESID 71 (E): H 8.081 8.081 8.538 -0.457 RESID 72 (A): N 129.662 129.662 127.928 1.734 RESID 72 (A): HA 5.835 5.835 5.281 0.554 RESID 72 (A): C 176.179 176.179 175.888 0.291 RESID 72 (A): CA 49.992 49.992 50.420 -0.428 RESID 72 (A): CB 22.964 22.964 21.970 0.994 RESID 72 (A): H 8.925 8.925 8.297 0.628 RESID 73 (S): N 114.042 114.042 115.988 -1.946 RESID 73 (S): HA 4.716 4.716 4.825 -0.109 RESID 73 (S): C 172.675 172.675 173.781 -1.106 RESID 73 (S): CA 57.156 57.156 56.744 0.412 RESID 73 (S): CB 65.581 65.581 65.431 0.150 RESID 73 (S): H 8.794 8.794 8.802 -0.008 RESID 74 (I): N 122.487 122.487 127.176 -4.689 RESID 74 (I): HA 3.976 3.976 4.789 -0.813 RESID 74 (I): C 176.045 176.045 174.601 1.444 RESID 74 (I): CA 62.576 62.576 59.775 2.801 RESID 74 (I): CB 38.471 38.471 39.931 -1.460 RESID 74 (I): H 8.813 8.813 8.637 0.176 RESID 75 (A): N 131.516 131.516 131.075 0.441 RESID 75 (A): HA 4.464 4.464 4.753 -0.289 RESID 75 (A): C 176.045 176.045 175.382 0.663 RESID 75 (A): CA 52.229 52.229 50.808 1.421 RESID 75 (A): CB 19.842 19.842 22.403 -2.561 RESID 75 (A): H 8.400 8.400 8.996 -0.596 N HA C CA CB H RESID 3 (H): 2.580 -0.099 1.365 -0.830 3.178 -0.249 RESID 4 (M): 0.509 ----- 1.294 6.974 3.757 0.791 RESID 5 (Q): ----- 0.232 -0.780 -1.334 0.270 ----- RESID 6 (V): 2.806 0.181 -0.029 -0.011 2.146 0.432 RESID 7 (A): -1.413 -0.138 -1.238 0.099 -0.312 -0.030 RESID 8 (T): 1.192 -0.016 0.903 2.108 -0.064 0.006 RESID 9 (S): 3.308 0.284 -0.446 -0.005 1.704 0.675 RESID 10 (T): 3.479 -0.170 0.220 1.868 -1.031 -0.023 RESID 11 (V): 5.451 -0.623 0.936 0.488 -0.568 -0.286 RESID 12 (R): 4.698 -0.746 0.167 1.713 -2.046 0.119 RESID 13 (I): 4.995 -0.329 0.211 1.774 0.340 -0.504 RESID 14 (L): 1.726 -0.009 2.320 -0.239 -0.673 0.174 RESID 15 (G): -4.689 ----- 0.830 -0.220 ----- 0.466 RESID 16 (M): 0.379 0.221 -0.092 -0.006 2.420 0.198 RESID 17 (T): ----- ----- 0.133 2.333 -2.738 ----- RESID 18 (C): 1.639 0.430 1.230 -5.322 14.168 0.669 RESID 19 (Q): 0.529 0.394 -1.928 -1.737 3.654 -0.056 RESID 20 (S): 0.052 0.202 0.821 ----- ----- 0.151 RESID 21 (C): 5.610 0.011 0.228 2.027 3.347 0.495 RESID 22 (V): -4.230 0.800 -1.117 -0.088 0.798 -0.773 RESID 23 (K): -2.357 0.126 -0.895 -1.191 0.302 0.233 RESID 24 (S): -1.078 -0.172 0.534 0.216 -0.504 -0.115 RESID 25 (I): 5.615 -0.367 0.518 2.145 1.337 -0.362 RESID 26 (E): -4.028 -0.262 1.690 1.121 0.146 0.365 RESID 27 (D): 0.726 -0.086 -1.197 0.408 0.156 1.102 RESID 28 (R): -1.986 0.061 0.475 0.205 0.446 0.264 RESID 29 (I): -3.445 0.251 -0.757 -4.421 -2.508 -0.178 RESID 30 (S): -2.563 -0.156 -1.951 0.980 0.078 -0.280 RESID 31 (N): -3.485 0.138 -0.367 -0.593 1.161 -1.013 RESID 32 (L): 0.726 -0.030 1.503 0.095 -0.828 0.395 RESID 33 (K): -1.024 -0.351 -0.151 1.101 -1.082 -0.084 RESID 34 (G): 1.019 ----- -1.089 0.891 ----- -0.015 RESID 35 (I): 1.506 -0.184 1.603 -3.212 -3.615 0.267 RESID 36 (I): 4.140 -0.285 -0.053 -0.221 0.144 0.381 RESID 37 (S): 0.506 0.014 0.004 -0.268 -0.147 0.014 RESID 38 (M): 8.584 0.072 -1.733 -0.333 -1.486 0.539 RESID 39 (K): 5.690 0.230 1.200 -1.329 -1.289 -0.692 RESID 40 (V): 6.952 0.003 -0.721 0.489 -1.022 1.755 RESID 41 (S): -0.964 0.120 0.495 -0.811 -0.425 0.527 RESID 42 (L): 1.270 0.743 1.201 0.824 -0.257 0.323 RESID 43 (E): -0.008 0.788 0.418 0.968 0.322 0.482 RESID 44 (Q): -4.718 0.122 -0.576 -0.724 0.021 -0.057 RESID 45 (G): 2.284 ----- 0.833 1.664 ----- -0.325 RESID 46 (S): -4.647 -0.258 -0.839 -0.303 -0.574 0.370 RESID 47 (A): -3.441 0.155 0.209 -0.120 2.376 0.158 RESID 48 (T): -1.711 -0.366 -0.151 0.581 -0.485 -0.397 RESID 49 (V): 8.735 0.332 -0.195 0.459 0.811 0.088 RESID 50 (K): 3.383 0.915 2.508 0.037 -0.388 0.795 RESID 51 (Y): 0.631 0.776 -2.582 -1.319 -1.825 0.491 RESID 52 (V): 5.117 -0.322 1.094 1.612 1.143 -0.388 RESID 53 (P): ----- -0.227 -1.145 -1.406 -0.093 ----- RESID 54 (S): -2.323 0.055 -1.261 -1.518 -0.985 -0.498 RESID 55 (V): 3.642 -0.018 -1.086 0.281 0.861 0.681 RESID 56 (V): 2.403 0.253 -3.306 -0.565 -0.119 -0.160 RESID 57 (C): -5.937 0.311 1.173 -2.272 1.899 -0.802 RESID 58 (L): -3.907 -0.307 0.616 -0.828 -0.662 -0.548 RESID 59 (Q): 3.221 -0.019 0.310 0.864 -0.089 0.855 RESID 60 (Q): 2.046 -0.077 0.512 0.374 0.321 0.173 RESID 61 (V): -0.621 -0.691 -0.783 0.777 0.060 -0.236 RESID 62 (C): -2.448 -0.213 0.845 1.834 0.138 0.242 RESID 63 (H): 3.035 0.174 0.103 -1.177 0.841 0.488 RESID 64 (Q): -0.058 -0.046 -0.114 0.040 -0.485 0.104 RESID 65 (I): -0.881 -0.237 1.328 2.471 0.294 0.349 RESID 66 (G): 1.490 ----- 2.124 -0.284 ----- 0.231 RESID 67 (D): 1.236 -0.046 -0.273 0.426 0.134 -0.418 RESID 68 (M): -1.338 -0.060 -1.376 0.536 0.927 0.045 RESID 69 (G): -0.063 ----- -0.577 0.403 ----- 0.334 RESID 70 (F): -1.621 0.149 -0.572 -1.045 -0.637 -1.019 RESID 71 (E): -3.692 0.007 0.284 0.699 -0.329 -0.457 RESID 72 (A): 1.734 0.554 0.291 -0.428 0.994 0.628 RESID 73 (S): -1.946 -0.109 -1.106 0.412 0.150 -0.008 RESID 74 (I): -4.689 -0.813 1.444 2.801 -1.460 0.176 RESID 75 (A): 0.441 -0.289 0.663 1.421 -2.561 -0.596 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 71 Average Difference: -0.551 +/- 3.334 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 77 Average Difference: -0.039 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 74 Average Difference: -0.060 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.636 ppm Count: 73 Average Difference: -0.176 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 2.244 ppm Count: 67 Average Difference: -0.292 +/- 2.241 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 71 Average Difference: -0.092 +/- 0.493 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 107.901 1.758 RESID 2 (G): C 174.061 174.061 173.983 0.078 RESID 2 (G): CA 45.651 45.651 44.840 0.811 RESID 2 (G): H 8.539 8.539 8.080 0.459 RESID 3 (H): N 120.603 120.603 123.495 -2.892 RESID 3 (H): HA 4.409 4.409 4.592 -0.183 RESID 3 (H): C 176.072 176.072 174.604 1.468 RESID 3 (H): CA 56.011 56.011 55.784 0.227 RESID 3 (H): CB 33.362 33.362 30.191 3.171 RESID 3 (H): H 8.030 8.030 8.429 -0.399 RESID 4 (M): N 124.310 124.310 127.271 -2.961 RESID 4 (M): C 176.179 176.179 175.824 0.355 RESID 4 (M): CA 61.071 61.071 54.697 6.374 RESID 4 (M): CB 38.720 38.720 31.938 6.782 RESID 4 (M): H 8.410 8.410 8.317 0.093 RESID 5 (Q): HA 4.296 4.296 4.344 -0.048 RESID 5 (Q): C 174.687 174.687 174.873 -0.186 RESID 5 (Q): CA 56.218 56.218 54.837 1.381 RESID 5 (Q): CB 29.561 29.561 29.558 0.003 RESID 6 (V): N 120.095 120.095 121.116 -1.021 RESID 6 (V): HA 4.347 4.347 4.127 0.220 RESID 6 (V): C 174.807 174.807 174.971 -0.164 RESID 6 (V): CA 61.418 61.418 62.009 -0.591 RESID 6 (V): CB 34.320 34.320 32.012 2.308 RESID 6 (V): H 7.942 7.942 8.308 -0.366 RESID 7 (A): N 130.230 130.230 132.440 -2.210 RESID 7 (A): HA 4.635 4.635 4.761 -0.126 RESID 7 (A): C 174.913 174.913 175.296 -0.383 RESID 7 (A): CA 50.684 50.684 50.665 0.019 RESID 7 (A): CB 21.637 21.637 20.520 1.117 RESID 7 (A): H 8.952 8.952 8.232 0.720 RESID 8 (T): N 114.219 114.219 114.945 -0.726 RESID 8 (T): HA 5.594 5.594 5.528 0.066 RESID 8 (T): C 174.846 174.846 174.158 0.688 RESID 8 (T): CA 61.524 61.524 60.029 1.495 RESID 8 (T): CB 71.228 71.228 71.223 0.005 RESID 8 (T): H 8.211 8.211 8.356 -0.145 RESID 9 (S): N 121.231 121.231 117.687 3.544 RESID 9 (S): HA 5.049 5.049 4.934 0.115 RESID 9 (S): C 172.023 172.023 172.781 -0.758 RESID 9 (S): CA 57.822 57.822 58.029 -0.207 RESID 9 (S): CB 67.178 67.178 65.850 1.328 RESID 9 (S): H 9.329 9.329 8.663 0.666 RESID 10 (T): N 119.646 119.646 119.011 0.635 RESID 10 (T): HA 5.423 5.423 5.320 0.103 RESID 10 (T): C 173.754 173.754 174.045 -0.291 RESID 10 (T): CA 61.591 61.591 60.246 1.345 RESID 10 (T): CB 70.230 70.230 70.065 0.165 RESID 10 (T): H 8.790 8.790 8.918 -0.128 RESID 11 (V): N 122.726 122.726 127.236 -4.510 RESID 11 (V): HA 4.688 4.688 4.945 -0.257 RESID 11 (V): C 174.940 174.940 174.790 0.150 RESID 11 (V): CA 59.487 59.487 59.950 -0.463 RESID 11 (V): CB 35.207 35.207 33.725 1.482 RESID 11 (V): H 8.973 8.973 9.009 -0.036 RESID 12 (R): N 127.240 127.240 128.880 -1.640 RESID 12 (R): HA 4.551 4.551 4.870 -0.319 RESID 12 (R): C 175.632 175.632 174.618 1.014 RESID 12 (R): CA 55.731 55.731 55.044 0.687 RESID 12 (R): CB 31.020 31.020 32.133 -1.113 RESID 12 (R): H 9.274 9.274 8.804 0.470 RESID 13 (I): N 123.234 123.234 122.608 0.626 RESID 13 (I): HA 4.741 4.741 4.885 -0.144 RESID 13 (I): C 174.540 174.540 173.981 0.559 RESID 13 (I): CA 60.978 60.978 58.964 2.014 RESID 13 (I): CB 41.487 41.487 41.396 0.091 RESID 13 (I): H 8.210 8.210 8.711 -0.501 RESID 14 (L): N 128.287 128.287 130.528 -2.241 RESID 14 (L): HA 4.765 4.765 4.768 -0.003 RESID 14 (L): C 177.391 177.391 174.602 2.789 RESID 14 (L): CA 54.107 54.107 53.988 0.119 RESID 14 (L): CB 43.616 43.616 43.912 -0.296 RESID 14 (L): H 9.146 9.146 9.237 -0.091 RESID 15 (G): N 107.835 107.835 111.234 -3.399 RESID 15 (G): C 175.726 175.726 174.488 1.238 RESID 15 (G): CA 45.344 45.344 45.343 0.001 RESID 15 (G): H 8.515 8.515 8.084 0.431 RESID 16 (M): N 120.244 120.244 117.920 2.324 RESID 16 (M): HA 4.699 4.699 4.515 0.184 RESID 16 (M): C 177.404 177.404 175.777 1.627 RESID 16 (M): CA 57.116 57.116 57.261 -0.145 RESID 16 (M): CB 34.852 34.852 32.845 2.007 RESID 16 (M): H 8.925 8.925 8.805 0.120 RESID 17 (T): C 174.700 174.700 173.857 0.843 RESID 17 (T): CA 62.736 62.736 60.261 2.475 RESID 17 (T): CB 64.427 64.427 69.312 -4.885 RESID 18 (C): N 120.513 120.513 123.823 -3.310 RESID 18 (C): HA 4.423 4.423 4.053 0.370 RESID 18 (C): C 177.431 177.431 176.576 0.855 RESID 18 (C): CA 55.507 55.507 60.866 -5.359 RESID 18 (C): CB 42.264 42.264 27.708 14.556 RESID 18 (C): H 8.691 8.691 8.784 -0.093 RESID 19 (Q): N 121.231 121.231 119.371 1.860 RESID 19 (Q): HA 4.338 4.338 3.979 0.359 RESID 19 (Q): C 175.832 175.832 177.238 -1.406 RESID 19 (Q): CA 56.583 56.583 59.715 -3.132 RESID 19 (Q): CB 30.678 30.678 28.242 2.436 RESID 19 (Q): H 8.342 8.342 8.551 -0.209 RESID 20 (S): N 116.089 116.089 115.620 0.469 RESID 20 (S): HA 4.381 4.381 4.216 0.165 RESID 20 (S): C 177.004 177.004 176.479 0.525 RESID 20 (S): H 7.953 7.953 8.356 -0.403 RESID 21 (C): N 125.147 125.147 119.589 5.558 RESID 21 (C): HA 4.082 4.082 4.235 -0.153 RESID 21 (C): C 177.004 177.004 176.430 0.574 RESID 21 (C): CA 63.162 63.162 60.460 2.702 RESID 21 (C): CB 28.854 28.854 25.808 3.046 RESID 21 (C): H 7.854 7.854 7.266 0.588 RESID 22 (V): N 118.062 118.062 122.086 -4.024 RESID 22 (V): HA 4.352 4.352 3.529 0.823 RESID 22 (V): C 177.178 177.178 177.309 -0.131 RESID 22 (V): CA 66.545 66.545 66.535 0.010 RESID 22 (V): CB 31.730 31.730 31.679 0.051 RESID 22 (V): H 6.834 6.834 8.245 -1.411 RESID 23 (K): N 117.823 117.823 119.825 -2.002 RESID 23 (K): HA 4.082 4.082 3.960 0.122 RESID 23 (K): C 178.456 178.456 178.913 -0.457 RESID 23 (K): CA 58.794 58.794 60.127 -1.333 RESID 23 (K): CB 32.439 32.439 32.187 0.252 RESID 23 (K): H 7.936 7.936 8.242 -0.306 RESID 24 (S): N 113.895 113.895 115.823 -1.928 RESID 24 (S): HA 4.068 4.068 4.174 -0.106 RESID 24 (S): C 177.364 177.364 176.447 0.917 RESID 24 (S): CA 62.017 62.017 62.560 -0.543 RESID 24 (S): CB 62.600 62.600 63.138 -0.538 RESID 24 (S): H 8.062 8.062 7.626 0.436 RESID 25 (I): N 122.845 122.845 122.236 0.609 RESID 25 (I): HA 3.542 3.542 3.791 -0.249 RESID 25 (I): C 177.537 177.537 176.538 0.999 RESID 25 (I): CA 66.012 66.012 63.920 2.092 RESID 25 (I): CB 38.791 38.791 37.977 0.814 RESID 25 (I): H 7.888 7.888 7.937 -0.049 RESID 26 (E): N 118.630 118.630 121.802 -3.172 RESID 26 (E): HA 3.628 3.628 3.957 -0.329 RESID 26 (E): C 180.041 180.041 179.107 0.934 RESID 26 (E): CA 61.178 61.178 59.655 1.523 RESID 26 (E): CB 29.601 29.601 29.447 0.154 RESID 26 (E): H 8.519 8.519 8.459 0.060 RESID 27 (D): N 119.676 119.676 120.034 -0.358 RESID 27 (D): HA 4.338 4.338 4.429 -0.091 RESID 27 (D): C 178.070 178.070 178.891 -0.821 RESID 27 (D): CA 57.529 57.529 57.273 0.256 RESID 27 (D): CB 40.423 40.423 40.342 0.081 RESID 27 (D): H 8.973 8.973 8.388 0.585 RESID 28 (R): N 118.092 118.092 119.724 -1.632 RESID 28 (R): HA 4.181 4.181 4.090 0.091 RESID 28 (R): C 179.296 179.296 179.059 0.237 RESID 28 (R): CA 58.595 58.595 59.258 -0.663 RESID 28 (R): CB 30.310 30.310 30.367 -0.057 RESID 28 (R): H 7.630 7.630 7.443 0.187 RESID 29 (I): N 116.597 116.597 119.577 -2.980 RESID 29 (I): HA 3.947 3.947 3.671 0.276 RESID 29 (I): C 177.777 177.777 177.269 0.508 RESID 29 (I): CA 60.685 60.685 64.943 -4.258 RESID 29 (I): CB 35.278 35.278 37.926 -2.648 RESID 29 (I): H 8.427 8.427 8.205 0.222 RESID 30 (S): N 113.160 113.160 114.017 -0.857 RESID 30 (S): HA 4.049 4.049 4.162 -0.113 RESID 30 (S): C 173.941 173.941 175.900 -1.959 RESID 30 (S): CA 62.110 62.110 61.107 1.003 RESID 30 (S): CB 62.884 62.884 63.423 -0.539 RESID 30 (S): H 8.236 8.236 8.379 -0.143 RESID 31 (N): N 115.520 115.520 119.182 -3.662 RESID 31 (N): HA 4.774 4.774 4.661 0.113 RESID 31 (N): C 175.046 175.046 175.850 -0.804 RESID 31 (N): CA 53.547 53.547 54.181 -0.634 RESID 31 (N): CB 39.997 39.997 38.967 1.030 RESID 31 (N): H 6.919 6.919 7.919 -1.000 RESID 32 (L): N 122.666 122.666 120.768 1.898 RESID 32 (L): HA 4.336 4.336 4.394 -0.058 RESID 32 (L): C 177.071 177.071 176.357 0.714 RESID 32 (L): CA 54.839 54.839 54.509 0.330 RESID 32 (L): CB 41.807 41.807 42.575 -0.768 RESID 32 (L): H 7.620 7.620 7.364 0.256 RESID 33 (K): N 125.955 125.955 124.090 1.865 RESID 33 (K): HA 4.054 4.054 4.190 -0.136 RESID 33 (K): C 176.698 176.698 177.313 -0.615 RESID 33 (K): CA 57.982 57.982 57.464 0.518 RESID 33 (K): CB 31.942 31.942 32.662 -0.720 RESID 33 (K): H 8.451 8.451 8.552 -0.101 RESID 34 (G): N 110.541 110.541 112.075 -1.534 RESID 34 (G): C 173.381 173.381 173.606 -0.225 RESID 34 (G): CA 45.544 45.544 44.597 0.946 RESID 34 (G): H 8.616 8.616 8.698 -0.082 RESID 35 (I): N 119.258 119.258 121.488 -2.230 RESID 35 (I): HA 4.272 4.272 4.065 0.207 RESID 35 (I): C 176.352 176.352 175.429 0.923 RESID 35 (I): CA 58.608 58.608 62.099 -3.491 RESID 35 (I): CB 35.029 35.029 37.723 -2.694 RESID 35 (I): H 7.580 7.580 7.323 0.257 RESID 36 (I): N 130.708 130.708 129.852 0.856 RESID 36 (I): HA 4.081 4.081 4.144 -0.063 RESID 36 (I): C 176.298 176.298 176.439 -0.141 RESID 36 (I): CA 61.791 61.791 63.157 -1.366 RESID 36 (I): CB 38.152 38.152 38.916 -0.764 RESID 36 (I): H 9.244 9.244 8.264 0.980 RESID 37 (S): N 111.336 111.336 112.064 -0.728 RESID 37 (S): HA 4.613 4.613 4.686 -0.073 RESID 37 (S): C 171.809 171.809 172.108 -0.299 RESID 37 (S): CA 57.636 57.636 58.038 -0.401 RESID 37 (S): CB 64.729 64.729 65.100 -0.371 RESID 37 (S): H 8.002 8.002 7.757 0.245 RESID 38 (M): N 123.742 123.742 125.108 -1.366 RESID 38 (M): HA 5.006 5.006 5.254 -0.248 RESID 38 (M): C 172.755 172.755 174.325 -1.570 RESID 38 (M): CA 54.719 54.719 54.938 -0.219 RESID 38 (M): CB 35.562 35.562 36.215 -0.653 RESID 38 (M): H 8.651 8.651 8.463 0.188 RESID 39 (K): N 126.343 126.343 126.482 -0.139 RESID 39 (K): HA 4.954 4.954 4.691 0.263 RESID 39 (K): C 175.872 175.872 174.041 1.831 RESID 39 (K): CA 53.907 53.907 54.795 -0.888 RESID 39 (K): CB 34.604 34.604 36.040 -1.436 RESID 39 (K): H 8.173 8.173 9.187 -1.014 RESID 40 (V): N 131.217 131.217 126.372 4.845 RESID 40 (V): HA 4.267 4.267 4.258 0.009 RESID 40 (V): C 174.327 174.327 175.282 -0.955 RESID 40 (V): CA 61.899 61.899 61.808 0.091 RESID 40 (V): CB 32.617 32.617 32.362 0.255 RESID 40 (V): H 10.339 10.339 8.555 1.784 RESID 41 (S): N 121.440 121.440 124.343 -2.903 RESID 41 (S): HA 4.878 4.878 4.829 0.049 RESID 41 (S): C 175.179 175.179 174.654 0.525 RESID 41 (S): CA 55.359 55.359 56.577 -1.218 RESID 41 (S): CB 63.381 63.381 62.998 0.383 RESID 41 (S): H 9.122 9.122 8.527 0.595 RESID 42 (L): N 131.575 131.575 125.408 6.167 RESID 42 (L): HA 4.805 4.805 3.936 0.869 RESID 42 (L): C 179.189 179.189 178.206 0.983 RESID 42 (L): CA 58.262 58.262 58.145 0.117 RESID 42 (L): CB 41.913 41.913 42.020 -0.107 RESID 42 (L): H 9.139 9.139 8.626 0.513 RESID 43 (E): N 117.524 117.524 118.516 -0.992 RESID 43 (E): HA 4.805 4.805 4.002 0.803 RESID 43 (E): C 178.456 178.456 178.022 0.434 RESID 43 (E): CA 59.926 59.926 58.724 1.202 RESID 43 (E): CB 29.317 29.317 28.813 0.504 RESID 43 (E): H 9.041 9.041 8.426 0.615 RESID 44 (Q): N 113.278 113.278 116.497 -3.219 RESID 44 (Q): HA 4.336 4.336 4.282 0.054 RESID 44 (Q): C 176.765 176.765 176.859 -0.094 RESID 44 (Q): CA 55.545 55.545 55.759 -0.214 RESID 44 (Q): CB 29.601 29.601 29.312 0.289 RESID 44 (Q): H 7.651 7.651 8.275 -0.624 RESID 45 (G): N 110.453 110.453 106.224 4.229 RESID 45 (G): C 174.487 174.487 173.296 1.191 RESID 45 (G): CA 47.342 47.342 45.425 1.917 RESID 45 (G): H 7.884 7.884 8.001 -0.117 RESID 46 (S): N 111.130 111.130 113.496 -2.366 RESID 46 (S): HA 5.412 5.412 5.335 0.077 RESID 46 (S): C 171.503 171.503 172.234 -0.731 RESID 46 (S): CA 56.544 56.544 56.743 -0.199 RESID 46 (S): CB 66.327 66.327 66.265 0.062 RESID 46 (S): H 7.807 7.807 7.843 -0.036 RESID 47 (A): N 120.663 120.663 121.732 -1.069 RESID 47 (A): HA 5.295 5.295 5.072 0.223 RESID 47 (A): C 175.806 175.806 176.025 -0.219 RESID 47 (A): CA 50.352 50.352 50.477 -0.125 RESID 47 (A): CB 24.951 24.951 21.787 3.164 RESID 47 (A): H 9.349 9.349 8.859 0.490 RESID 48 (T): N 117.344 117.344 121.279 -3.935 RESID 48 (T): HA 4.880 4.880 5.340 -0.460 RESID 48 (T): C 173.847 173.847 173.880 -0.033 RESID 48 (T): CA 62.163 62.163 61.731 0.432 RESID 48 (T): CB 69.698 69.698 69.919 -0.221 RESID 48 (T): H 8.634 8.634 9.067 -0.433 RESID 49 (V): N 129.782 129.782 122.192 7.590 RESID 49 (V): HA 4.858 4.858 5.369 -0.511 RESID 49 (V): C 173.208 173.208 173.765 -0.557 RESID 49 (V): CA 59.860 59.860 59.056 0.804 RESID 49 (V): CB 34.852 34.852 35.124 -0.272 RESID 49 (V): H 9.400 9.400 9.116 0.284 RESID 50 (K): N 128.107 128.107 121.783 6.324 RESID 50 (K): HA 5.924 5.924 5.683 0.241 RESID 50 (K): C 176.671 176.671 175.258 1.413 RESID 50 (K): CA 55.052 55.052 54.445 0.607 RESID 50 (K): CB 34.355 34.355 35.818 -1.463 RESID 50 (K): H 8.997 8.997 8.864 0.133 RESID 51 (Y): N 124.310 124.310 118.533 5.777 RESID 51 (Y): HA 5.551 5.551 5.207 0.344 RESID 51 (Y): C 171.343 171.343 173.105 -1.762 RESID 51 (Y): CA 55.492 55.492 56.445 -0.953 RESID 51 (Y): CB 41.452 41.452 40.804 0.648 RESID 51 (Y): H 9.478 9.478 8.160 1.318 RESID 52 (V): N 122.068 122.068 119.991 2.077 RESID 52 (V): HA 4.720 4.720 4.494 0.226 RESID 52 (V): C 176.045 176.045 175.600 0.445 RESID 52 (V): CA 59.580 59.580 59.326 0.254 RESID 52 (V): CB 32.688 32.688 31.436 1.252 RESID 52 (V): H 8.702 8.702 8.093 0.609 RESID 53 (P): HA 4.367 4.367 4.746 -0.379 RESID 53 (P): C 177.111 177.111 178.705 -1.594 RESID 53 (P): CA 64.341 64.341 65.861 -1.520 RESID 53 (P): CB 31.940 31.940 32.165 -0.225 RESID 54 (S): N 109.924 109.924 111.744 -1.820 RESID 54 (S): HA 4.345 4.345 4.342 0.003 RESID 54 (S): C 174.580 174.580 176.040 -1.460 RESID 54 (S): CA 59.726 59.726 60.670 -0.944 RESID 54 (S): CB 62.635 62.635 62.636 -0.001 RESID 54 (S): H 7.898 7.898 8.393 -0.495 RESID 55 (V): N 121.919 121.919 119.509 2.410 RESID 55 (V): HA 4.123 4.123 3.950 0.173 RESID 55 (V): C 174.607 174.607 176.731 -2.124 RESID 55 (V): CA 63.721 63.721 63.830 -0.109 RESID 55 (V): CB 34.568 34.568 32.461 2.107 RESID 55 (V): H 8.163 8.163 7.565 0.598 RESID 56 (V): N 121.380 121.380 112.303 9.077 RESID 56 (V): HA 4.571 4.571 4.467 0.104 RESID 56 (V): C 170.477 170.477 173.585 -3.108 RESID 56 (V): CA 59.833 59.833 60.033 -0.200 RESID 56 (V): CB 35.420 35.420 34.785 0.635 RESID 56 (V): H 8.254 8.254 8.052 0.202 RESID 57 (C): N 121.201 121.201 122.115 -0.914 RESID 57 (C): HA 5.104 5.104 4.750 0.354 RESID 57 (C): C 176.591 176.591 175.537 1.054 RESID 57 (C): CA 55.625 55.625 57.676 -2.051 RESID 57 (C): CB 30.878 30.878 30.267 0.611 RESID 57 (C): H 7.885 7.885 8.304 -0.419 RESID 58 (L): N 125.028 125.028 129.056 -4.028 RESID 58 (L): HA 3.628 3.628 3.747 -0.119 RESID 58 (L): C 179.335 179.335 178.042 1.293 RESID 58 (L): CA 57.405 57.405 57.775 -0.370 RESID 58 (L): CB 41.308 41.308 42.344 -1.036 RESID 58 (L): H 8.555 8.555 9.019 -0.464 RESID 59 (Q): N 120.812 120.812 116.899 3.913 RESID 59 (Q): HA 3.969 3.969 3.951 0.018 RESID 59 (Q): C 178.629 178.629 178.538 0.091 RESID 59 (Q): CA 59.753 59.753 59.078 0.675 RESID 59 (Q): CB 27.888 27.888 28.274 -0.386 RESID 59 (Q): H 9.081 9.081 8.004 1.077 RESID 60 (Q): N 120.513 120.513 118.971 1.542 RESID 60 (Q): HA 4.161 4.161 4.101 0.060 RESID 60 (Q): C 179.002 179.002 178.376 0.626 RESID 60 (Q): CA 58.887 58.887 59.015 -0.128 RESID 60 (Q): CB 28.749 28.749 28.604 0.145 RESID 60 (Q): H 7.793 7.793 7.650 0.143 RESID 61 (V): N 119.886 119.886 120.406 -0.520 RESID 61 (V): HA 3.294 3.294 3.556 -0.262 RESID 61 (V): C 177.564 177.564 177.885 -0.321 RESID 61 (V): CA 67.104 67.104 66.835 0.269 RESID 61 (V): CB 31.233 31.233 31.543 -0.310 RESID 61 (V): H 7.359 7.359 7.533 -0.174 RESID 62 (C): N 116.059 116.059 118.519 -2.460 RESID 62 (C): HA 3.804 3.804 3.935 -0.131 RESID 62 (C): C 177.630 177.630 176.482 1.148 RESID 62 (C): CA 64.667 64.667 62.985 1.682 RESID 62 (C): CB 26.513 26.513 27.549 -1.036 RESID 62 (C): H 8.034 8.034 7.760 0.274 RESID 63 (H): N 121.440 121.440 118.551 2.889 RESID 63 (H): HA 4.423 4.423 4.280 0.143 RESID 63 (H): C 178.097 178.097 177.906 0.191 RESID 63 (H): CA 59.340 59.340 60.323 -0.983 RESID 63 (H): CB 30.381 30.381 29.614 0.767 RESID 63 (H): H 8.430 8.430 7.988 0.442 RESID 64 (Q): N 118.839 118.839 118.489 0.350 RESID 64 (Q): HA 4.027 4.027 4.278 -0.251 RESID 64 (Q): C 178.536 178.536 178.411 0.125 RESID 64 (Q): CA 59.340 59.340 58.517 0.823 RESID 64 (Q): CB 28.110 28.110 28.193 -0.083 RESID 64 (Q): H 8.102 8.102 8.473 -0.370 RESID 65 (I): N 119.228 119.228 118.608 0.620 RESID 65 (I): HA 3.685 3.685 4.104 -0.419 RESID 65 (I): C 178.656 178.656 177.386 1.270 RESID 65 (I): CA 66.052 66.052 63.031 3.021 RESID 65 (I): CB 38.365 38.365 38.251 0.114 RESID 65 (I): H 7.858 7.858 7.510 0.348 RESID 66 (G): N 109.453 109.453 107.711 1.742 RESID 66 (G): C 178.643 178.643 176.056 2.587 RESID 66 (G): CA 47.102 47.102 47.382 -0.280 RESID 66 (G): H 8.379 8.379 8.128 0.251 RESID 67 (D): N 123.114 123.114 120.047 3.067 RESID 67 (D): HA 4.464 4.464 4.484 -0.020 RESID 67 (D): C 177.497 177.497 177.292 0.205 RESID 67 (D): CA 56.557 56.557 55.553 1.004 RESID 67 (D): CB 41.097 41.097 40.518 0.579 RESID 67 (D): H 8.091 8.091 8.567 -0.476 RESID 68 (M): N 115.939 115.939 118.842 -2.903 RESID 68 (M): HA 4.297 4.297 4.401 -0.104 RESID 68 (M): C 175.739 175.739 177.198 -1.459 RESID 68 (M): CA 56.490 56.490 55.662 0.828 RESID 68 (M): CB 34.355 34.355 33.339 1.016 RESID 68 (M): H 7.576 7.576 7.467 0.109 RESID 69 (G): N 104.775 104.775 105.916 -1.141 RESID 69 (G): C 173.328 173.328 173.756 -0.428 RESID 69 (G): CA 44.785 44.785 44.412 0.373 RESID 69 (G): H 7.880 7.880 7.681 0.199 RESID 70 (F): N 118.809 118.809 120.227 -1.418 RESID 70 (F): HA 4.912 4.912 4.745 0.167 RESID 70 (F): C 173.768 173.768 174.458 -0.690 RESID 70 (F): CA 56.158 56.158 56.879 -0.721 RESID 70 (F): CB 40.636 40.636 41.477 -0.841 RESID 70 (F): H 6.905 6.905 7.396 -0.491 RESID 71 (E): N 119.497 119.497 121.556 -2.059 RESID 71 (E): HA 4.581 4.581 4.533 0.048 RESID 71 (E): C 174.993 174.993 174.869 0.124 RESID 71 (E): CA 56.212 56.212 56.499 -0.287 RESID 71 (E): CB 31.375 31.375 31.062 0.313 RESID 71 (E): H 8.081 8.081 8.492 -0.411 RESID 72 (A): N 129.662 129.662 126.754 2.908 RESID 72 (A): HA 5.835 5.835 5.453 0.382 RESID 72 (A): C 176.179 176.179 175.928 0.251 RESID 72 (A): CA 49.992 49.992 51.063 -1.071 RESID 72 (A): CB 22.964 22.964 22.454 0.510 RESID 72 (A): H 8.925 8.925 8.449 0.476 RESID 73 (S): N 114.042 114.042 115.154 -1.112 RESID 73 (S): HA 4.716 4.716 4.854 -0.138 RESID 73 (S): C 172.675 172.675 173.778 -1.103 RESID 73 (S): CA 57.156 57.156 56.759 0.397 RESID 73 (S): CB 65.581 65.581 66.434 -0.853 RESID 73 (S): H 8.794 8.794 8.477 0.317 RESID 74 (I): N 122.487 122.487 122.176 0.311 RESID 74 (I): HA 3.976 3.976 4.129 -0.153 RESID 74 (I): C 176.045 176.045 175.650 0.395 RESID 74 (I): CA 62.576 62.576 61.461 1.115 RESID 74 (I): CB 38.471 38.471 38.186 0.285 RESID 74 (I): H 8.813 8.813 8.542 0.271 RESID 75 (A): N 131.516 131.516 131.536 -0.020 RESID 75 (A): HA 4.464 4.464 4.830 -0.366 RESID 75 (A): C 176.045 176.045 175.346 0.699 RESID 75 (A): CA 52.229 52.229 50.705 1.524 RESID 75 (A): CB 19.842 19.842 21.990 -2.148 RESID 75 (A): H 8.400 8.400 8.523 -0.123 N HA C CA CB H RESID 3 (H): -2.892 -0.183 1.468 0.227 3.171 -0.399 RESID 4 (M): -2.961 ----- 0.355 6.374 6.782 0.093 RESID 5 (Q): ----- -0.048 -0.186 1.381 0.003 ----- RESID 6 (V): -1.021 0.220 -0.164 -0.591 2.308 -0.366 RESID 7 (A): -2.210 -0.126 -0.383 0.019 1.117 0.720 RESID 8 (T): -0.726 0.066 0.688 1.495 0.005 -0.145 RESID 9 (S): 3.544 0.115 -0.758 -0.207 1.328 0.666 RESID 10 (T): 0.635 0.103 -0.291 1.345 0.165 -0.128 RESID 11 (V): -4.510 -0.257 0.150 -0.463 1.482 -0.036 RESID 12 (R): -1.640 -0.319 1.014 0.687 -1.113 0.470 RESID 13 (I): 0.626 -0.144 0.559 2.014 0.091 -0.501 RESID 14 (L): -2.241 -0.003 2.789 0.119 -0.296 -0.091 RESID 15 (G): -3.399 ----- 1.238 0.001 ----- 0.431 RESID 16 (M): 2.324 0.184 1.627 -0.145 2.007 0.120 RESID 17 (T): ----- ----- 0.843 2.475 -4.885 ----- RESID 18 (C): -3.310 0.370 0.855 -5.359 14.556 -0.093 RESID 19 (Q): 1.860 0.359 -1.406 -3.132 2.436 -0.209 RESID 20 (S): 0.469 0.165 0.525 ----- ----- -0.403 RESID 21 (C): 5.558 -0.153 0.574 2.702 3.046 0.588 RESID 22 (V): -4.024 0.823 -0.131 0.010 0.051 -1.411 RESID 23 (K): -2.002 0.122 -0.457 -1.333 0.252 -0.306 RESID 24 (S): -1.928 -0.106 0.917 -0.543 -0.538 0.436 RESID 25 (I): 0.609 -0.249 0.999 2.092 0.814 -0.049 RESID 26 (E): -3.172 -0.329 0.934 1.523 0.154 0.060 RESID 27 (D): -0.358 -0.091 -0.821 0.256 0.081 0.585 RESID 28 (R): -1.632 0.091 0.237 -0.663 -0.057 0.187 RESID 29 (I): -2.980 0.276 0.508 -4.258 -2.648 0.222 RESID 30 (S): -0.857 -0.113 -1.959 1.003 -0.539 -0.143 RESID 31 (N): -3.662 0.113 -0.804 -0.634 1.030 -1.000 RESID 32 (L): 1.898 -0.058 0.714 0.330 -0.768 0.256 RESID 33 (K): 1.865 -0.136 -0.615 0.518 -0.720 -0.101 RESID 34 (G): -1.534 ----- -0.225 0.946 ----- -0.082 RESID 35 (I): -2.230 0.207 0.923 -3.491 -2.694 0.257 RESID 36 (I): 0.856 -0.063 -0.141 -1.366 -0.764 0.980 RESID 37 (S): -0.728 -0.073 -0.299 -0.401 -0.371 0.245 RESID 38 (M): -1.366 -0.248 -1.570 -0.219 -0.653 0.188 RESID 39 (K): -0.139 0.263 1.831 -0.888 -1.436 -1.014 RESID 40 (V): 4.845 0.009 -0.955 0.091 0.255 1.784 RESID 41 (S): -2.903 0.049 0.525 -1.218 0.383 0.595 RESID 42 (L): 6.167 0.869 0.983 0.117 -0.107 0.513 RESID 43 (E): -0.992 0.803 0.434 1.202 0.504 0.615 RESID 44 (Q): -3.219 0.054 -0.094 -0.214 0.289 -0.624 RESID 45 (G): 4.229 ----- 1.191 1.917 ----- -0.117 RESID 46 (S): -2.366 0.077 -0.731 -0.199 0.062 -0.036 RESID 47 (A): -1.069 0.223 -0.219 -0.125 3.164 0.490 RESID 48 (T): -3.935 -0.460 -0.033 0.432 -0.221 -0.433 RESID 49 (V): 7.590 -0.511 -0.557 0.804 -0.272 0.284 RESID 50 (K): 6.324 0.241 1.413 0.607 -1.463 0.133 RESID 51 (Y): 5.777 0.344 -1.762 -0.953 0.648 1.318 RESID 52 (V): 2.077 0.226 0.445 0.254 1.252 0.609 RESID 53 (P): ----- -0.379 -1.594 -1.520 -0.225 ----- RESID 54 (S): -1.820 0.003 -1.460 -0.944 -0.001 -0.495 RESID 55 (V): 2.410 0.173 -2.124 -0.109 2.107 0.598 RESID 56 (V): 9.077 0.104 -3.108 -0.200 0.635 0.202 RESID 57 (C): -0.914 0.354 1.054 -2.051 0.611 -0.419 RESID 58 (L): -4.028 -0.119 1.293 -0.370 -1.036 -0.464 RESID 59 (Q): 3.913 0.018 0.091 0.675 -0.386 1.077 RESID 60 (Q): 1.542 0.060 0.626 -0.128 0.145 0.143 RESID 61 (V): -0.520 -0.262 -0.321 0.269 -0.310 -0.174 RESID 62 (C): -2.460 -0.131 1.148 1.682 -1.036 0.274 RESID 63 (H): 2.889 0.143 0.191 -0.983 0.767 0.442 RESID 64 (Q): 0.350 -0.251 0.125 0.823 -0.083 -0.370 RESID 65 (I): 0.620 -0.419 1.270 3.021 0.114 0.348 RESID 66 (G): 1.742 ----- 2.587 -0.280 ----- 0.251 RESID 67 (D): 3.067 -0.020 0.205 1.004 0.579 -0.476 RESID 68 (M): -2.903 -0.104 -1.459 0.828 1.016 0.109 RESID 69 (G): -1.141 ----- -0.428 0.373 ----- 0.199 RESID 70 (F): -1.418 0.167 -0.690 -0.721 -0.841 -0.491 RESID 71 (E): -2.059 0.048 0.124 -0.287 0.313 -0.411 RESID 72 (A): 2.908 0.382 0.251 -1.071 0.510 0.476 RESID 73 (S): -1.112 -0.138 -1.103 0.397 -0.853 0.317 RESID 74 (I): 0.311 -0.153 0.395 1.115 0.285 0.271 RESID 75 (A): -0.020 -0.366 0.699 1.524 -2.148 -0.123 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 71 Average Difference: -0.048 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 77 Average Difference: -0.045 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 74 Average Difference: -0.108 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 73 Average Difference: -0.115 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 2.365 ppm Count: 67 Average Difference: -0.419 +/- 2.346 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 71 Average Difference: -0.097 +/- 0.524 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 107.596 2.063 RESID 2 (G): C 174.061 174.061 174.422 -0.361 RESID 2 (G): CA 45.651 45.651 45.102 0.549 RESID 2 (G): H 8.539 8.539 8.481 0.058 RESID 3 (H): N 120.603 120.603 119.727 0.876 RESID 3 (H): HA 4.409 4.409 4.768 -0.359 RESID 3 (H): C 176.072 176.072 174.887 1.185 RESID 3 (H): CA 56.011 56.011 55.689 0.322 RESID 3 (H): CB 33.362 33.362 30.661 2.701 RESID 3 (H): H 8.030 8.030 8.173 -0.143 RESID 4 (M): N 124.310 124.310 120.892 3.418 RESID 4 (M): C 176.179 176.179 176.894 -0.715 RESID 4 (M): CA 61.071 61.071 54.138 6.933 RESID 4 (M): CB 38.720 38.720 33.680 5.040 RESID 4 (M): H 8.410 8.410 8.486 -0.076 RESID 5 (Q): HA 4.296 4.296 4.122 0.174 RESID 5 (Q): C 174.687 174.687 175.197 -0.510 RESID 5 (Q): CA 56.218 56.218 57.555 -1.337 RESID 5 (Q): CB 29.561 29.561 29.139 0.422 RESID 6 (V): N 120.095 120.095 112.254 7.841 RESID 6 (V): HA 4.347 4.347 4.548 -0.201 RESID 6 (V): C 174.807 174.807 174.326 0.481 RESID 6 (V): CA 61.418 61.418 59.837 1.581 RESID 6 (V): CB 34.320 34.320 34.285 0.035 RESID 6 (V): H 7.942 7.942 7.290 0.652 RESID 7 (A): N 130.230 130.230 124.233 5.997 RESID 7 (A): HA 4.635 4.635 4.863 -0.228 RESID 7 (A): C 174.913 174.913 174.936 -0.023 RESID 7 (A): CA 50.684 50.684 51.620 -0.936 RESID 7 (A): CB 21.637 21.637 21.697 -0.060 RESID 7 (A): H 8.952 8.952 8.396 0.556 RESID 8 (T): N 114.219 114.219 111.783 2.436 RESID 8 (T): HA 5.594 5.594 5.492 0.102 RESID 8 (T): C 174.846 174.846 173.729 1.117 RESID 8 (T): CA 61.524 61.524 59.631 1.893 RESID 8 (T): CB 71.228 71.228 71.755 -0.527 RESID 8 (T): H 8.211 8.211 8.083 0.128 RESID 9 (S): N 121.231 121.231 116.694 4.537 RESID 9 (S): HA 5.049 5.049 4.955 0.094 RESID 9 (S): C 172.023 172.023 172.579 -0.556 RESID 9 (S): CA 57.822 57.822 57.806 0.016 RESID 9 (S): CB 67.178 67.178 65.342 1.836 RESID 9 (S): H 9.329 9.329 8.502 0.827 RESID 10 (T): N 119.646 119.646 115.718 3.928 RESID 10 (T): HA 5.423 5.423 5.484 -0.061 RESID 10 (T): C 173.754 173.754 172.920 0.834 RESID 10 (T): CA 61.591 61.591 60.072 1.518 RESID 10 (T): CB 70.230 70.230 71.703 -1.473 RESID 10 (T): H 8.790 8.790 9.108 -0.318 RESID 11 (V): N 122.726 122.726 123.159 -0.433 RESID 11 (V): HA 4.688 4.688 5.287 -0.599 RESID 11 (V): C 174.940 174.940 173.545 1.395 RESID 11 (V): CA 59.487 59.487 59.672 -0.185 RESID 11 (V): CB 35.207 35.207 35.540 -0.333 RESID 11 (V): H 8.973 8.973 9.231 -0.258 RESID 12 (R): N 127.240 127.240 127.617 -0.377 RESID 12 (R): HA 4.551 4.551 4.921 -0.370 RESID 12 (R): C 175.632 175.632 175.100 0.532 RESID 12 (R): CA 55.731 55.731 54.568 1.163 RESID 12 (R): CB 31.020 31.020 31.893 -0.873 RESID 12 (R): H 9.274 9.274 8.986 0.288 RESID 13 (I): N 123.234 123.234 121.805 1.429 RESID 13 (I): HA 4.741 4.741 4.365 0.376 RESID 13 (I): C 174.540 174.540 175.121 -0.581 RESID 13 (I): CA 60.978 60.978 60.745 0.233 RESID 13 (I): CB 41.487 41.487 39.201 2.286 RESID 13 (I): H 8.210 8.210 7.944 0.266 RESID 14 (L): N 128.287 128.287 131.131 -2.844 RESID 14 (L): HA 4.765 4.765 4.877 -0.112 RESID 14 (L): C 177.391 177.391 174.745 2.646 RESID 14 (L): CA 54.107 54.107 53.538 0.569 RESID 14 (L): CB 43.616 43.616 44.351 -0.735 RESID 14 (L): H 9.146 9.146 9.113 0.033 RESID 15 (G): N 107.835 107.835 110.557 -2.722 RESID 15 (G): C 175.726 175.726 173.423 2.303 RESID 15 (G): CA 45.344 45.344 45.411 -0.067 RESID 15 (G): H 8.515 8.515 7.870 0.645 RESID 16 (M): N 120.244 120.244 119.145 1.099 RESID 16 (M): HA 4.699 4.699 4.464 0.235 RESID 16 (M): C 177.404 177.404 176.634 0.770 RESID 16 (M): CA 57.116 57.116 57.337 -0.221 RESID 16 (M): CB 34.852 34.852 33.089 1.763 RESID 16 (M): H 8.925 8.925 8.720 0.205 RESID 17 (T): C 174.700 174.700 175.183 -0.483 RESID 17 (T): CA 62.736 62.736 60.279 2.457 RESID 17 (T): CB 64.427 64.427 69.561 -5.135 RESID 18 (C): N 120.513 120.513 125.080 -4.567 RESID 18 (C): HA 4.423 4.423 4.177 0.246 RESID 18 (C): C 177.431 177.431 176.379 1.052 RESID 18 (C): CA 55.507 55.507 61.009 -5.502 RESID 18 (C): CB 42.264 42.264 27.436 14.828 RESID 18 (C): H 8.691 8.691 8.989 -0.298 RESID 19 (Q): N 121.231 121.231 122.006 -0.775 RESID 19 (Q): HA 4.338 4.338 3.981 0.357 RESID 19 (Q): C 175.832 175.832 177.321 -1.489 RESID 19 (Q): CA 56.583 56.583 59.010 -2.427 RESID 19 (Q): CB 30.678 30.678 27.643 3.035 RESID 19 (Q): H 8.342 8.342 8.251 0.091 RESID 20 (S): N 116.089 116.089 114.602 1.487 RESID 20 (S): HA 4.381 4.381 4.170 0.211 RESID 20 (S): C 177.004 177.004 176.192 0.812 RESID 20 (S): H 7.953 7.953 8.445 -0.492 RESID 21 (C): N 125.147 125.147 119.034 6.113 RESID 21 (C): HA 4.082 4.082 3.823 0.259 RESID 21 (C): C 177.004 177.004 176.377 0.627 RESID 21 (C): CA 63.162 63.162 61.028 2.134 RESID 21 (C): CB 28.854 28.854 25.082 3.772 RESID 21 (C): H 7.854 7.854 7.218 0.636 RESID 22 (V): N 118.062 118.062 122.394 -4.332 RESID 22 (V): HA 4.352 4.352 3.560 0.792 RESID 22 (V): C 177.178 177.178 178.237 -1.059 RESID 22 (V): CA 66.545 66.545 66.612 -0.067 RESID 22 (V): CB 31.730 31.730 30.915 0.815 RESID 22 (V): H 6.834 6.834 7.743 -0.909 RESID 23 (K): N 117.823 117.823 120.421 -2.598 RESID 23 (K): HA 4.082 4.082 3.867 0.215 RESID 23 (K): C 178.456 178.456 178.930 -0.474 RESID 23 (K): CA 58.794 58.794 60.360 -1.566 RESID 23 (K): CB 32.439 32.439 32.331 0.108 RESID 23 (K): H 7.936 7.936 8.495 -0.559 RESID 24 (S): N 113.895 113.895 115.200 -1.305 RESID 24 (S): HA 4.068 4.068 4.193 -0.125 RESID 24 (S): C 177.364 177.364 176.840 0.524 RESID 24 (S): CA 62.017 62.017 62.436 -0.419 RESID 24 (S): CB 62.600 62.600 63.235 -0.635 RESID 24 (S): H 8.062 8.062 8.007 0.055 RESID 25 (I): N 122.845 122.845 118.271 4.574 RESID 25 (I): HA 3.542 3.542 3.909 -0.367 RESID 25 (I): C 177.537 177.537 177.125 0.412 RESID 25 (I): CA 66.012 66.012 64.327 1.685 RESID 25 (I): CB 38.791 38.791 37.621 1.170 RESID 25 (I): H 7.888 7.888 8.084 -0.196 RESID 26 (E): N 118.630 118.630 122.635 -4.005 RESID 26 (E): HA 3.628 3.628 3.834 -0.206 RESID 26 (E): C 180.041 180.041 178.282 1.759 RESID 26 (E): CA 61.178 61.178 60.161 1.017 RESID 26 (E): CB 29.601 29.601 29.393 0.208 RESID 26 (E): H 8.519 8.519 8.313 0.206 RESID 27 (D): N 119.676 119.676 119.716 -0.040 RESID 27 (D): HA 4.338 4.338 4.401 -0.063 RESID 27 (D): C 178.070 178.070 179.280 -1.210 RESID 27 (D): CA 57.529 57.529 57.242 0.287 RESID 27 (D): CB 40.423 40.423 40.875 -0.452 RESID 27 (D): H 8.973 8.973 7.966 1.007 RESID 28 (R): N 118.092 118.092 119.578 -1.486 RESID 28 (R): HA 4.181 4.181 4.091 0.090 RESID 28 (R): C 179.296 179.296 178.988 0.308 RESID 28 (R): CA 58.595 58.595 58.343 0.252 RESID 28 (R): CB 30.310 30.310 29.820 0.489 RESID 28 (R): H 7.630 7.630 7.451 0.179 RESID 29 (I): N 116.597 116.597 119.964 -3.367 RESID 29 (I): HA 3.947 3.947 3.747 0.200 RESID 29 (I): C 177.777 177.777 178.736 -0.959 RESID 29 (I): CA 60.685 60.685 65.191 -4.505 RESID 29 (I): CB 35.278 35.278 37.775 -2.497 RESID 29 (I): H 8.427 8.427 8.510 -0.083 RESID 30 (S): N 113.160 113.160 115.865 -2.705 RESID 30 (S): HA 4.049 4.049 4.233 -0.184 RESID 30 (S): C 173.941 173.941 175.624 -1.683 RESID 30 (S): CA 62.110 62.110 61.151 0.959 RESID 30 (S): CB 62.884 62.884 62.748 0.136 RESID 30 (S): H 8.236 8.236 8.631 -0.395 RESID 31 (N): N 115.520 115.520 118.026 -2.506 RESID 31 (N): HA 4.774 4.774 4.840 -0.066 RESID 31 (N): C 175.046 175.046 174.636 0.410 RESID 31 (N): CA 53.547 53.547 53.306 0.241 RESID 31 (N): CB 39.997 39.997 39.468 0.529 RESID 31 (N): H 6.919 6.919 7.784 -0.865 RESID 32 (L): N 122.666 122.666 122.171 0.495 RESID 32 (L): HA 4.336 4.336 4.541 -0.205 RESID 32 (L): C 177.071 177.071 175.504 1.567 RESID 32 (L): CA 54.839 54.839 53.962 0.877 RESID 32 (L): CB 41.807 41.807 43.529 -1.722 RESID 32 (L): H 7.620 7.620 7.505 0.115 RESID 33 (K): N 125.955 125.955 126.070 -0.115 RESID 33 (K): HA 4.054 4.054 4.421 -0.367 RESID 33 (K): C 176.698 176.698 177.022 -0.324 RESID 33 (K): CA 57.982 57.982 56.420 1.562 RESID 33 (K): CB 31.942 31.942 32.889 -0.947 RESID 33 (K): H 8.451 8.451 8.646 -0.195 RESID 34 (G): N 110.541 110.541 108.104 2.437 RESID 34 (G): C 173.381 173.381 173.985 -0.604 RESID 34 (G): CA 45.544 45.544 44.736 0.808 RESID 34 (G): H 8.616 8.616 8.682 -0.066 RESID 35 (I): N 119.258 119.258 120.788 -1.530 RESID 35 (I): HA 4.272 4.272 4.128 0.144 RESID 35 (I): C 176.352 176.352 175.854 0.498 RESID 35 (I): CA 58.608 58.608 62.417 -3.809 RESID 35 (I): CB 35.029 35.029 37.657 -2.627 RESID 35 (I): H 7.580 7.580 8.001 -0.421 RESID 36 (I): N 130.708 130.708 129.036 1.672 RESID 36 (I): HA 4.081 4.081 4.172 -0.091 RESID 36 (I): C 176.298 176.298 175.946 0.352 RESID 36 (I): CA 61.791 61.791 62.189 -0.398 RESID 36 (I): CB 38.152 38.152 39.151 -0.999 RESID 36 (I): H 9.244 9.244 8.201 1.043 RESID 37 (S): N 111.336 111.336 111.901 -0.565 RESID 37 (S): HA 4.613 4.613 4.500 0.113 RESID 37 (S): C 171.809 171.809 171.938 -0.129 RESID 37 (S): CA 57.636 57.636 58.132 -0.496 RESID 37 (S): CB 64.729 64.729 64.779 -0.051 RESID 37 (S): H 8.002 8.002 7.678 0.324 RESID 38 (M): N 123.742 123.742 124.204 -0.462 RESID 38 (M): HA 5.006 5.006 4.894 0.112 RESID 38 (M): C 172.755 172.755 174.471 -1.716 RESID 38 (M): CA 54.719 54.719 54.710 0.009 RESID 38 (M): CB 35.562 35.562 35.934 -0.373 RESID 38 (M): H 8.651 8.651 8.333 0.318 RESID 39 (K): N 126.343 126.343 126.640 -0.297 RESID 39 (K): HA 4.954 4.954 4.741 0.213 RESID 39 (K): C 175.872 175.872 174.602 1.270 RESID 39 (K): CA 53.907 53.907 53.895 0.012 RESID 39 (K): CB 34.604 34.604 34.405 0.199 RESID 39 (K): H 8.173 8.173 8.373 -0.200 RESID 40 (V): N 131.217 131.217 124.649 6.568 RESID 40 (V): HA 4.267 4.267 4.273 -0.006 RESID 40 (V): C 174.327 174.327 175.248 -0.921 RESID 40 (V): CA 61.899 61.899 61.556 0.343 RESID 40 (V): CB 32.617 32.617 32.607 0.010 RESID 40 (V): H 10.339 10.339 8.640 1.699 RESID 41 (S): N 121.440 121.440 125.148 -3.708 RESID 41 (S): HA 4.878 4.878 4.679 0.199 RESID 41 (S): C 175.179 175.179 174.459 0.720 RESID 41 (S): CA 55.359 55.359 57.205 -1.846 RESID 41 (S): CB 63.381 63.381 62.843 0.538 RESID 41 (S): H 9.122 9.122 8.247 0.875 RESID 42 (L): N 131.575 131.575 126.533 5.042 RESID 42 (L): HA 4.805 4.805 4.014 0.791 RESID 42 (L): C 179.189 179.189 177.638 1.551 RESID 42 (L): CA 58.262 58.262 58.079 0.183 RESID 42 (L): CB 41.913 41.913 42.206 -0.293 RESID 42 (L): H 9.139 9.139 8.388 0.751 RESID 43 (E): N 117.524 117.524 118.255 -0.731 RESID 43 (E): HA 4.805 4.805 4.022 0.783 RESID 43 (E): C 178.456 178.456 178.164 0.292 RESID 43 (E): CA 59.926 59.926 58.688 1.238 RESID 43 (E): CB 29.317 29.317 28.289 1.028 RESID 43 (E): H 9.041 9.041 8.429 0.612 RESID 44 (Q): N 113.278 113.278 118.217 -4.939 RESID 44 (Q): HA 4.336 4.336 4.267 0.069 RESID 44 (Q): C 176.765 176.765 176.952 -0.187 RESID 44 (Q): CA 55.545 55.545 56.222 -0.677 RESID 44 (Q): CB 29.601 29.601 29.516 0.085 RESID 44 (Q): H 7.651 7.651 7.943 -0.292 RESID 45 (G): N 110.453 110.453 107.704 2.749 RESID 45 (G): C 174.487 174.487 173.295 1.192 RESID 45 (G): CA 47.342 47.342 45.218 2.124 RESID 45 (G): H 7.884 7.884 8.142 -0.258 RESID 46 (S): N 111.130 111.130 114.500 -3.370 RESID 46 (S): HA 5.412 5.412 5.185 0.227 RESID 46 (S): C 171.503 171.503 172.225 -0.722 RESID 46 (S): CA 56.544 56.544 56.852 -0.308 RESID 46 (S): CB 66.327 66.327 65.226 1.101 RESID 46 (S): H 7.807 7.807 7.493 0.314 RESID 47 (A): N 120.663 120.663 125.255 -4.592 RESID 47 (A): HA 5.295 5.295 5.081 0.214 RESID 47 (A): C 175.806 175.806 175.956 -0.150 RESID 47 (A): CA 50.352 50.352 50.146 0.206 RESID 47 (A): CB 24.951 24.951 22.811 2.140 RESID 47 (A): H 9.349 9.349 9.139 0.210 RESID 48 (T): N 117.344 117.344 115.533 1.811 RESID 48 (T): HA 4.880 4.880 5.087 -0.207 RESID 48 (T): C 173.847 173.847 174.097 -0.250 RESID 48 (T): CA 62.163 62.163 60.801 1.362 RESID 48 (T): CB 69.698 69.698 69.551 0.147 RESID 48 (T): H 8.634 8.634 8.883 -0.249 RESID 49 (V): N 129.782 129.782 124.350 5.432 RESID 49 (V): HA 4.858 4.858 4.470 0.388 RESID 49 (V): C 173.208 173.208 173.580 -0.372 RESID 49 (V): CA 59.860 59.860 60.608 -0.748 RESID 49 (V): CB 34.852 34.852 33.523 1.329 RESID 49 (V): H 9.400 9.400 9.026 0.374 RESID 50 (K): N 128.107 128.107 130.014 -1.907 RESID 50 (K): HA 5.924 5.924 5.155 0.769 RESID 50 (K): C 176.671 176.671 174.357 2.314 RESID 50 (K): CA 55.052 55.052 55.135 -0.083 RESID 50 (K): CB 34.355 34.355 34.708 -0.353 RESID 50 (K): H 8.997 8.997 7.961 1.036 RESID 51 (Y): N 124.310 124.310 123.058 1.252 RESID 51 (Y): HA 5.551 5.551 4.807 0.744 RESID 51 (Y): C 171.343 171.343 174.854 -3.511 RESID 51 (Y): CA 55.492 55.492 57.023 -1.530 RESID 51 (Y): CB 41.452 41.452 43.325 -1.873 RESID 51 (Y): H 9.478 9.478 7.945 1.533 RESID 52 (V): N 122.068 122.068 121.598 0.470 RESID 52 (V): HA 4.720 4.720 4.364 0.356 RESID 52 (V): C 176.045 176.045 175.630 0.415 RESID 52 (V): CA 59.580 59.580 60.937 -1.357 RESID 52 (V): CB 32.688 32.688 31.520 1.168 RESID 52 (V): H 8.702 8.702 8.328 0.374 RESID 53 (P): HA 4.367 4.367 4.833 -0.466 RESID 53 (P): C 177.111 177.111 177.756 -0.645 RESID 53 (P): CA 64.341 64.341 64.880 -0.539 RESID 53 (P): CB 31.940 31.940 31.892 0.048 RESID 54 (S): N 109.924 109.924 114.422 -4.498 RESID 54 (S): HA 4.345 4.345 4.292 0.053 RESID 54 (S): C 174.580 174.580 175.718 -1.138 RESID 54 (S): CA 59.726 59.726 61.087 -1.361 RESID 54 (S): CB 62.635 62.635 63.338 -0.703 RESID 54 (S): H 7.898 7.898 8.595 -0.697 RESID 55 (V): N 121.919 121.919 113.470 8.449 RESID 55 (V): HA 4.123 4.123 4.397 -0.274 RESID 55 (V): C 174.607 174.607 175.777 -1.170 RESID 55 (V): CA 63.721 63.721 62.515 1.206 RESID 55 (V): CB 34.568 34.568 33.645 0.923 RESID 55 (V): H 8.163 8.163 7.575 0.588 RESID 56 (V): N 121.380 121.380 121.621 -0.241 RESID 56 (V): HA 4.571 4.571 4.563 0.008 RESID 56 (V): C 170.477 170.477 175.139 -4.662 RESID 56 (V): CA 59.833 59.833 60.908 -1.075 RESID 56 (V): CB 35.420 35.420 34.392 1.028 RESID 56 (V): H 8.254 8.254 8.395 -0.141 RESID 57 (C): N 121.201 121.201 124.636 -3.435 RESID 57 (C): HA 5.104 5.104 4.834 0.270 RESID 57 (C): C 176.591 176.591 175.639 0.952 RESID 57 (C): CA 55.625 55.625 56.316 -0.691 RESID 57 (C): CB 30.878 30.878 29.855 1.023 RESID 57 (C): H 7.885 7.885 8.492 -0.607 RESID 58 (L): N 125.028 125.028 122.894 2.134 RESID 58 (L): HA 3.628 3.628 3.895 -0.267 RESID 58 (L): C 179.335 179.335 178.965 0.370 RESID 58 (L): CA 57.405 57.405 58.189 -0.784 RESID 58 (L): CB 41.308 41.308 41.482 -0.174 RESID 58 (L): H 8.555 8.555 8.686 -0.131 RESID 59 (Q): N 120.812 120.812 116.929 3.883 RESID 59 (Q): HA 3.969 3.969 3.842 0.127 RESID 59 (Q): C 178.629 178.629 178.152 0.477 RESID 59 (Q): CA 59.753 59.753 58.637 1.116 RESID 59 (Q): CB 27.888 27.888 27.638 0.250 RESID 59 (Q): H 9.081 9.081 8.565 0.516 RESID 60 (Q): N 120.513 120.513 119.755 0.758 RESID 60 (Q): HA 4.161 4.161 3.848 0.313 RESID 60 (Q): C 179.002 179.002 178.316 0.686 RESID 60 (Q): CA 58.887 58.887 58.664 0.223 RESID 60 (Q): CB 28.749 28.749 28.361 0.388 RESID 60 (Q): H 7.793 7.793 7.355 0.438 RESID 61 (V): N 119.886 119.886 119.727 0.159 RESID 61 (V): HA 3.294 3.294 3.943 -0.649 RESID 61 (V): C 177.564 177.564 178.463 -0.899 RESID 61 (V): CA 67.104 67.104 66.162 0.942 RESID 61 (V): CB 31.233 31.233 31.280 -0.047 RESID 61 (V): H 7.359 7.359 7.616 -0.257 RESID 62 (C): N 116.059 116.059 118.878 -2.819 RESID 62 (C): HA 3.804 3.804 3.987 -0.183 RESID 62 (C): C 177.630 177.630 176.734 0.896 RESID 62 (C): CA 64.667 64.667 62.690 1.977 RESID 62 (C): CB 26.513 26.513 26.370 0.143 RESID 62 (C): H 8.034 8.034 7.715 0.319 RESID 63 (H): N 121.440 121.440 118.133 3.307 RESID 63 (H): HA 4.423 4.423 4.121 0.302 RESID 63 (H): C 178.097 178.097 177.454 0.643 RESID 63 (H): CA 59.340 59.340 59.178 0.162 RESID 63 (H): CB 30.381 30.381 29.602 0.778 RESID 63 (H): H 8.430 8.430 7.847 0.583 RESID 64 (Q): N 118.839 118.839 118.609 0.230 RESID 64 (Q): HA 4.027 4.027 4.352 -0.325 RESID 64 (Q): C 178.536 178.536 178.502 0.034 RESID 64 (Q): CA 59.340 59.340 58.873 0.466 RESID 64 (Q): CB 28.110 28.110 28.285 -0.175 RESID 64 (Q): H 8.102 8.102 7.787 0.315 RESID 65 (I): N 119.228 119.228 120.215 -0.987 RESID 65 (I): HA 3.685 3.685 3.858 -0.173 RESID 65 (I): C 178.656 178.656 177.371 1.285 RESID 65 (I): CA 66.052 66.052 63.726 2.326 RESID 65 (I): CB 38.365 38.365 37.982 0.383 RESID 65 (I): H 7.858 7.858 7.394 0.464 RESID 66 (G): N 109.453 109.453 106.972 2.481 RESID 66 (G): C 178.643 178.643 176.110 2.533 RESID 66 (G): CA 47.102 47.102 47.429 -0.327 RESID 66 (G): H 8.379 8.379 8.385 -0.006 RESID 67 (D): N 123.114 123.114 119.727 3.387 RESID 67 (D): HA 4.464 4.464 4.590 -0.126 RESID 67 (D): C 177.497 177.497 177.430 0.067 RESID 67 (D): CA 56.557 56.557 55.453 1.103 RESID 67 (D): CB 41.097 41.097 40.438 0.659 RESID 67 (D): H 8.091 8.091 8.296 -0.205 RESID 68 (M): N 115.939 115.939 118.518 -2.579 RESID 68 (M): HA 4.297 4.297 4.553 -0.256 RESID 68 (M): C 175.739 175.739 177.194 -1.455 RESID 68 (M): CA 56.490 56.490 54.727 1.763 RESID 68 (M): CB 34.355 34.355 32.258 2.097 RESID 68 (M): H 7.576 7.576 7.591 -0.015 RESID 69 (G): N 104.775 104.775 107.909 -3.134 RESID 69 (G): C 173.328 173.328 173.833 -0.505 RESID 69 (G): CA 44.785 44.785 45.113 -0.328 RESID 69 (G): H 7.880 7.880 7.655 0.225 RESID 70 (F): N 118.809 118.809 120.133 -1.324 RESID 70 (F): HA 4.912 4.912 4.735 0.177 RESID 70 (F): C 173.768 173.768 174.235 -0.467 RESID 70 (F): CA 56.158 56.158 57.247 -1.089 RESID 70 (F): CB 40.636 40.636 41.342 -0.706 RESID 70 (F): H 6.905 6.905 7.420 -0.515 RESID 71 (E): N 119.497 119.497 120.896 -1.399 RESID 71 (E): HA 4.581 4.581 4.727 -0.146 RESID 71 (E): C 174.993 174.993 174.850 0.143 RESID 71 (E): CA 56.212 56.212 55.566 0.646 RESID 71 (E): CB 31.375 31.375 32.655 -1.280 RESID 71 (E): H 8.081 8.081 8.336 -0.255 RESID 72 (A): N 129.662 129.662 124.762 4.900 RESID 72 (A): HA 5.835 5.835 5.184 0.651 RESID 72 (A): C 176.179 176.179 176.108 0.071 RESID 72 (A): CA 49.992 49.992 51.056 -1.064 RESID 72 (A): CB 22.964 22.964 22.238 0.726 RESID 72 (A): H 8.925 8.925 8.338 0.587 RESID 73 (S): N 114.042 114.042 115.842 -1.800 RESID 73 (S): HA 4.716 4.716 4.884 -0.168 RESID 73 (S): C 172.675 172.675 173.192 -0.517 RESID 73 (S): CA 57.156 57.156 57.397 -0.241 RESID 73 (S): CB 65.581 65.581 66.459 -0.878 RESID 73 (S): H 8.794 8.794 8.300 0.494 RESID 74 (I): N 122.487 122.487 124.636 -2.149 RESID 74 (I): HA 3.976 3.976 5.088 -1.112 RESID 74 (I): C 176.045 176.045 174.506 1.539 RESID 74 (I): CA 62.576 62.576 59.175 3.401 RESID 74 (I): CB 38.471 38.471 40.979 -2.508 RESID 74 (I): H 8.813 8.813 8.542 0.271 RESID 75 (A): N 131.516 131.516 130.137 1.379 RESID 75 (A): HA 4.464 4.464 4.761 -0.297 RESID 75 (A): C 176.045 176.045 175.004 1.041 RESID 75 (A): CA 52.229 52.229 51.081 1.148 RESID 75 (A): CB 19.842 19.842 22.408 -2.566 RESID 75 (A): H 8.400 8.400 9.017 -0.617 N HA C CA CB H RESID 3 (H): 0.876 -0.359 1.185 0.322 2.701 -0.143 RESID 4 (M): 3.418 ----- -0.715 6.933 5.040 -0.076 RESID 5 (Q): ----- 0.174 -0.510 -1.337 0.422 ----- RESID 6 (V): 7.841 -0.201 0.481 1.581 0.035 0.652 RESID 7 (A): 5.997 -0.228 -0.023 -0.936 -0.060 0.556 RESID 8 (T): 2.436 0.102 1.117 1.893 -0.527 0.128 RESID 9 (S): 4.537 0.094 -0.556 0.016 1.836 0.827 RESID 10 (T): 3.928 -0.061 0.834 1.518 -1.473 -0.318 RESID 11 (V): -0.433 -0.599 1.395 -0.185 -0.333 -0.258 RESID 12 (R): -0.377 -0.370 0.532 1.163 -0.873 0.288 RESID 13 (I): 1.429 0.376 -0.581 0.233 2.286 0.266 RESID 14 (L): -2.844 -0.112 2.646 0.569 -0.735 0.033 RESID 15 (G): -2.722 ----- 2.303 -0.067 ----- 0.645 RESID 16 (M): 1.099 0.235 0.770 -0.221 1.763 0.205 RESID 17 (T): ----- ----- -0.483 2.457 -5.135 ----- RESID 18 (C): -4.567 0.246 1.052 -5.502 14.828 -0.298 RESID 19 (Q): -0.775 0.357 -1.489 -2.427 3.035 0.091 RESID 20 (S): 1.487 0.211 0.812 ----- ----- -0.492 RESID 21 (C): 6.113 0.259 0.627 2.134 3.772 0.636 RESID 22 (V): -4.332 0.792 -1.059 -0.067 0.815 -0.909 RESID 23 (K): -2.598 0.215 -0.474 -1.566 0.108 -0.559 RESID 24 (S): -1.305 -0.125 0.524 -0.419 -0.635 0.055 RESID 25 (I): 4.574 -0.367 0.412 1.685 1.170 -0.196 RESID 26 (E): -4.005 -0.206 1.759 1.017 0.208 0.206 RESID 27 (D): -0.040 -0.063 -1.210 0.287 -0.452 1.007 RESID 28 (R): -1.486 0.090 0.308 0.252 0.489 0.179 RESID 29 (I): -3.367 0.200 -0.959 -4.505 -2.497 -0.083 RESID 30 (S): -2.705 -0.184 -1.683 0.959 0.136 -0.395 RESID 31 (N): -2.506 -0.066 0.410 0.241 0.529 -0.865 RESID 32 (L): 0.495 -0.205 1.567 0.877 -1.722 0.115 RESID 33 (K): -0.115 -0.367 -0.324 1.562 -0.947 -0.195 RESID 34 (G): 2.437 ----- -0.604 0.808 ----- -0.066 RESID 35 (I): -1.530 0.144 0.498 -3.809 -2.627 -0.421 RESID 36 (I): 1.672 -0.091 0.352 -0.398 -0.999 1.043 RESID 37 (S): -0.565 0.113 -0.129 -0.496 -0.051 0.324 RESID 38 (M): -0.462 0.112 -1.716 0.009 -0.373 0.318 RESID 39 (K): -0.297 0.213 1.270 0.012 0.199 -0.200 RESID 40 (V): 6.568 -0.006 -0.921 0.343 0.010 1.699 RESID 41 (S): -3.708 0.199 0.720 -1.846 0.538 0.875 RESID 42 (L): 5.042 0.791 1.551 0.183 -0.293 0.751 RESID 43 (E): -0.731 0.783 0.292 1.238 1.028 0.612 RESID 44 (Q): -4.939 0.069 -0.187 -0.677 0.085 -0.292 RESID 45 (G): 2.749 ----- 1.192 2.124 ----- -0.258 RESID 46 (S): -3.370 0.227 -0.722 -0.308 1.101 0.314 RESID 47 (A): -4.592 0.214 -0.150 0.206 2.140 0.210 RESID 48 (T): 1.811 -0.207 -0.250 1.362 0.147 -0.249 RESID 49 (V): 5.432 0.388 -0.372 -0.748 1.329 0.374 RESID 50 (K): -1.907 0.769 2.314 -0.083 -0.353 1.036 RESID 51 (Y): 1.252 0.744 -3.511 -1.530 -1.873 1.533 RESID 52 (V): 0.470 0.356 0.415 -1.357 1.168 0.374 RESID 53 (P): ----- -0.466 -0.645 -0.539 0.048 ----- RESID 54 (S): -4.498 0.053 -1.138 -1.361 -0.703 -0.697 RESID 55 (V): 8.449 -0.274 -1.170 1.206 0.923 0.588 RESID 56 (V): -0.241 0.008 -4.662 -1.075 1.028 -0.141 RESID 57 (C): -3.435 0.270 0.952 -0.691 1.023 -0.607 RESID 58 (L): 2.134 -0.267 0.370 -0.784 -0.174 -0.131 RESID 59 (Q): 3.883 0.127 0.477 1.116 0.250 0.516 RESID 60 (Q): 0.758 0.313 0.686 0.223 0.388 0.438 RESID 61 (V): 0.159 -0.649 -0.899 0.942 -0.047 -0.257 RESID 62 (C): -2.819 -0.183 0.896 1.977 0.143 0.319 RESID 63 (H): 3.307 0.302 0.643 0.162 0.778 0.583 RESID 64 (Q): 0.230 -0.325 0.034 0.466 -0.175 0.315 RESID 65 (I): -0.987 -0.173 1.285 2.326 0.383 0.464 RESID 66 (G): 2.481 ----- 2.533 -0.327 ----- -0.006 RESID 67 (D): 3.387 -0.126 0.067 1.103 0.659 -0.205 RESID 68 (M): -2.579 -0.256 -1.455 1.763 2.097 -0.015 RESID 69 (G): -3.134 ----- -0.505 -0.328 ----- 0.225 RESID 70 (F): -1.324 0.177 -0.467 -1.089 -0.706 -0.515 RESID 71 (E): -1.399 -0.146 0.143 0.646 -1.280 -0.255 RESID 72 (A): 4.900 0.651 0.071 -1.064 0.726 0.587 RESID 73 (S): -1.800 -0.168 -0.517 -0.241 -0.878 0.494 RESID 74 (I): -2.149 -1.112 1.539 3.401 -2.508 0.271 RESID 75 (A): 1.379 -0.297 1.041 1.148 -2.566 -0.617 DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 71 Average Difference: -0.340 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 77 Average Difference: -0.055 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 74 Average Difference: -0.103 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.694 ppm Count: 73 Average Difference: -0.178 +/- 1.696 ppm DATA CS_STAT_INFO CB RMS: 2.379 ppm Count: 67 Average Difference: -0.364 +/- 2.369 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 71 Average Difference: -0.148 +/- 0.519 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 107.141 2.518 RESID 2 (G): C 174.061 174.061 173.844 0.217 RESID 2 (G): CA 45.651 45.651 44.411 1.240 RESID 2 (G): H 8.539 8.539 8.316 0.223 RESID 3 (H): N 120.603 120.603 119.818 0.785 RESID 3 (H): HA 4.409 4.409 4.443 -0.034 RESID 3 (H): C 176.072 176.072 175.762 0.310 RESID 3 (H): CA 56.011 56.011 57.656 -1.645 RESID 3 (H): CB 33.362 33.362 30.713 2.649 RESID 3 (H): H 8.030 8.030 8.560 -0.530 RESID 4 (M): N 124.310 124.310 117.165 7.145 RESID 4 (M): C 176.179 176.179 175.280 0.899 RESID 4 (M): CA 61.071 61.071 55.948 5.123 RESID 4 (M): CB 38.720 38.720 31.180 7.540 RESID 4 (M): H 8.410 8.410 8.638 -0.228 RESID 5 (Q): HA 4.296 4.296 4.296 -0.000 RESID 5 (Q): C 174.687 174.687 174.323 0.364 RESID 5 (Q): CA 56.218 56.218 55.565 0.653 RESID 5 (Q): CB 29.561 29.561 28.731 0.830 RESID 6 (V): N 120.095 120.095 127.265 -7.170 RESID 6 (V): HA 4.347 4.347 4.082 0.265 RESID 6 (V): C 174.807 174.807 174.971 -0.164 RESID 6 (V): CA 61.418 61.418 61.372 0.046 RESID 6 (V): CB 34.320 34.320 31.782 2.538 RESID 6 (V): H 7.942 7.942 8.302 -0.360 RESID 7 (A): N 130.230 130.230 131.656 -1.426 RESID 7 (A): HA 4.635 4.635 4.924 -0.289 RESID 7 (A): C 174.913 174.913 175.513 -0.600 RESID 7 (A): CA 50.684 50.684 50.565 0.119 RESID 7 (A): CB 21.637 21.637 22.433 -0.796 RESID 7 (A): H 8.952 8.952 8.591 0.361 RESID 8 (T): N 114.219 114.219 112.531 1.688 RESID 8 (T): HA 5.594 5.594 5.333 0.261 RESID 8 (T): C 174.846 174.846 174.213 0.633 RESID 8 (T): CA 61.524 61.524 59.655 1.869 RESID 8 (T): CB 71.228 71.228 70.594 0.634 RESID 8 (T): H 8.211 8.211 8.220 -0.009 RESID 9 (S): N 121.231 121.231 117.354 3.877 RESID 9 (S): HA 5.049 5.049 4.798 0.251 RESID 9 (S): C 172.023 172.023 172.515 -0.492 RESID 9 (S): CA 57.822 57.822 57.841 -0.019 RESID 9 (S): CB 67.178 67.178 64.860 2.318 RESID 9 (S): H 9.329 9.329 8.950 0.379 RESID 10 (T): N 119.646 119.646 118.163 1.483 RESID 10 (T): HA 5.423 5.423 5.574 -0.151 RESID 10 (T): C 173.754 173.754 172.447 1.307 RESID 10 (T): CA 61.591 61.591 59.829 1.762 RESID 10 (T): CB 70.230 70.230 71.700 -1.470 RESID 10 (T): H 8.790 8.790 8.817 -0.027 RESID 11 (V): N 122.726 122.726 124.144 -1.418 RESID 11 (V): HA 4.688 4.688 5.145 -0.457 RESID 11 (V): C 174.940 174.940 173.789 1.151 RESID 11 (V): CA 59.487 59.487 59.648 -0.161 RESID 11 (V): CB 35.207 35.207 35.502 -0.295 RESID 11 (V): H 8.973 8.973 9.071 -0.098 RESID 12 (R): N 127.240 127.240 128.861 -1.621 RESID 12 (R): HA 4.551 4.551 5.117 -0.566 RESID 12 (R): C 175.632 175.632 175.236 0.396 RESID 12 (R): CA 55.731 55.731 54.362 1.369 RESID 12 (R): CB 31.020 31.020 32.144 -1.124 RESID 12 (R): H 9.274 9.274 9.200 0.074 RESID 13 (I): N 123.234 123.234 116.939 6.295 RESID 13 (I): HA 4.741 4.741 5.279 -0.538 RESID 13 (I): C 174.540 174.540 174.393 0.147 RESID 13 (I): CA 60.978 60.978 59.147 1.831 RESID 13 (I): CB 41.487 41.487 41.510 -0.023 RESID 13 (I): H 8.210 8.210 8.641 -0.431 RESID 14 (L): N 128.287 128.287 126.991 1.296 RESID 14 (L): HA 4.765 4.765 4.822 -0.057 RESID 14 (L): C 177.391 177.391 174.784 2.607 RESID 14 (L): CA 54.107 54.107 54.209 -0.102 RESID 14 (L): CB 43.616 43.616 44.843 -1.227 RESID 14 (L): H 9.146 9.146 9.043 0.103 RESID 15 (G): N 107.835 107.835 111.625 -3.790 RESID 15 (G): C 175.726 175.726 174.332 1.394 RESID 15 (G): CA 45.344 45.344 45.488 -0.144 RESID 15 (G): H 8.515 8.515 7.865 0.650 RESID 16 (M): N 120.244 120.244 117.922 2.322 RESID 16 (M): HA 4.699 4.699 4.464 0.235 RESID 16 (M): C 177.404 177.404 177.270 0.134 RESID 16 (M): CA 57.116 57.116 56.912 0.204 RESID 16 (M): CB 34.852 34.852 32.809 2.043 RESID 16 (M): H 8.925 8.925 8.684 0.241 RESID 17 (T): C 174.700 174.700 174.709 -0.009 RESID 17 (T): CA 62.736 62.736 60.182 2.554 RESID 17 (T): CB 64.427 64.427 67.972 -3.544 RESID 18 (C): N 120.513 120.513 122.543 -2.030 RESID 18 (C): HA 4.423 4.423 3.980 0.443 RESID 18 (C): C 177.431 177.431 176.400 1.031 RESID 18 (C): CA 55.507 55.507 60.079 -4.572 RESID 18 (C): CB 42.264 42.264 27.878 14.386 RESID 18 (C): H 8.691 8.691 8.406 0.285 RESID 19 (Q): N 121.231 121.231 121.521 -0.290 RESID 19 (Q): HA 4.338 4.338 3.918 0.420 RESID 19 (Q): C 175.832 175.832 177.354 -1.522 RESID 19 (Q): CA 56.583 56.583 59.153 -2.570 RESID 19 (Q): CB 30.678 30.678 28.166 2.512 RESID 19 (Q): H 8.342 8.342 8.281 0.061 RESID 20 (S): N 116.089 116.089 115.076 1.013 RESID 20 (S): HA 4.381 4.381 4.203 0.178 RESID 20 (S): C 177.004 177.004 176.348 0.656 RESID 20 (S): H 7.953 7.953 8.374 -0.421 RESID 21 (C): N 125.147 125.147 119.452 5.695 RESID 21 (C): HA 4.082 4.082 4.271 -0.189 RESID 21 (C): C 177.004 177.004 176.607 0.397 RESID 21 (C): CA 63.162 63.162 60.695 2.467 RESID 21 (C): CB 28.854 28.854 25.873 2.981 RESID 21 (C): H 7.854 7.854 7.334 0.520 RESID 22 (V): N 118.062 118.062 123.087 -5.025 RESID 22 (V): HA 4.352 4.352 3.540 0.812 RESID 22 (V): C 177.178 177.178 178.010 -0.832 RESID 22 (V): CA 66.545 66.545 67.160 -0.615 RESID 22 (V): CB 31.730 31.730 31.366 0.364 RESID 22 (V): H 6.834 6.834 7.784 -0.950 RESID 23 (K): N 117.823 117.823 119.527 -1.704 RESID 23 (K): HA 4.082 4.082 3.930 0.152 RESID 23 (K): C 178.456 178.456 178.812 -0.356 RESID 23 (K): CA 58.794 58.794 59.776 -0.982 RESID 23 (K): CB 32.439 32.439 31.988 0.450 RESID 23 (K): H 7.936 7.936 8.143 -0.207 RESID 24 (S): N 113.895 113.895 115.765 -1.870 RESID 24 (S): HA 4.068 4.068 4.167 -0.099 RESID 24 (S): C 177.364 177.364 176.417 0.947 RESID 24 (S): CA 62.017 62.017 61.904 0.113 RESID 24 (S): CB 62.600 62.600 63.166 -0.566 RESID 24 (S): H 8.062 8.062 8.035 0.027 RESID 25 (I): N 122.845 122.845 121.911 0.934 RESID 25 (I): HA 3.542 3.542 3.822 -0.280 RESID 25 (I): C 177.537 177.537 176.631 0.906 RESID 25 (I): CA 66.012 66.012 63.594 2.418 RESID 25 (I): CB 38.791 38.791 37.872 0.919 RESID 25 (I): H 7.888 7.888 8.018 -0.130 RESID 26 (E): N 118.630 118.630 122.331 -3.701 RESID 26 (E): HA 3.628 3.628 3.953 -0.325 RESID 26 (E): C 180.041 180.041 178.846 1.195 RESID 26 (E): CA 61.178 61.178 59.313 1.865 RESID 26 (E): CB 29.601 29.601 28.851 0.750 RESID 26 (E): H 8.519 8.519 7.961 0.558 RESID 27 (D): N 119.676 119.676 119.640 0.036 RESID 27 (D): HA 4.338 4.338 4.374 -0.036 RESID 27 (D): C 178.070 178.070 178.706 -0.636 RESID 27 (D): CA 57.529 57.529 57.459 0.070 RESID 27 (D): CB 40.423 40.423 40.652 -0.229 RESID 27 (D): H 8.973 8.973 7.997 0.976 RESID 28 (R): N 118.092 118.092 120.217 -2.125 RESID 28 (R): HA 4.181 4.181 4.104 0.077 RESID 28 (R): C 179.296 179.296 178.640 0.656 RESID 28 (R): CA 58.595 58.595 58.311 0.284 RESID 28 (R): CB 30.310 30.310 29.881 0.429 RESID 28 (R): H 7.630 7.630 7.398 0.232 RESID 29 (I): N 116.597 116.597 119.041 -2.444 RESID 29 (I): HA 3.947 3.947 3.860 0.087 RESID 29 (I): C 177.777 177.777 177.565 0.212 RESID 29 (I): CA 60.685 60.685 64.145 -3.460 RESID 29 (I): CB 35.278 35.278 38.170 -2.892 RESID 29 (I): H 8.427 8.427 8.485 -0.058 RESID 30 (S): N 113.160 113.160 115.585 -2.425 RESID 30 (S): HA 4.049 4.049 4.264 -0.215 RESID 30 (S): C 173.941 173.941 175.667 -1.726 RESID 30 (S): CA 62.110 62.110 61.414 0.696 RESID 30 (S): CB 62.884 62.884 63.357 -0.473 RESID 30 (S): H 8.236 8.236 8.267 -0.031 RESID 31 (N): N 115.520 115.520 118.610 -3.090 RESID 31 (N): HA 4.774 4.774 4.709 0.065 RESID 31 (N): C 175.046 175.046 174.424 0.622 RESID 31 (N): CA 53.547 53.547 53.522 0.025 RESID 31 (N): CB 39.997 39.997 39.133 0.864 RESID 31 (N): H 6.919 6.919 7.674 -0.755 RESID 32 (L): N 122.666 122.666 122.131 0.535 RESID 32 (L): HA 4.336 4.336 4.386 -0.050 RESID 32 (L): C 177.071 177.071 175.761 1.310 RESID 32 (L): CA 54.839 54.839 54.373 0.466 RESID 32 (L): CB 41.807 41.807 42.543 -0.736 RESID 32 (L): H 7.620 7.620 7.057 0.563 RESID 33 (K): N 125.955 125.955 126.994 -1.039 RESID 33 (K): HA 4.054 4.054 4.455 -0.401 RESID 33 (K): C 176.698 176.698 177.341 -0.643 RESID 33 (K): CA 57.982 57.982 56.502 1.480 RESID 33 (K): CB 31.942 31.942 33.208 -1.266 RESID 33 (K): H 8.451 8.451 8.757 -0.306 RESID 34 (G): N 110.541 110.541 108.472 2.069 RESID 34 (G): C 173.381 173.381 174.530 -1.149 RESID 34 (G): CA 45.544 45.544 44.863 0.681 RESID 34 (G): H 8.616 8.616 8.843 -0.227 RESID 35 (I): N 119.258 119.258 117.997 1.261 RESID 35 (I): HA 4.272 4.272 4.504 -0.232 RESID 35 (I): C 176.352 176.352 175.560 0.792 RESID 35 (I): CA 58.608 58.608 61.928 -3.320 RESID 35 (I): CB 35.029 35.029 37.949 -2.920 RESID 35 (I): H 7.580 7.580 7.511 0.069 RESID 36 (I): N 130.708 130.708 128.143 2.565 RESID 36 (I): HA 4.081 4.081 4.088 -0.007 RESID 36 (I): C 176.298 176.298 176.553 -0.255 RESID 36 (I): CA 61.791 61.791 62.957 -1.166 RESID 36 (I): CB 38.152 38.152 38.857 -0.705 RESID 36 (I): H 9.244 9.244 8.453 0.791 RESID 37 (S): N 111.336 111.336 112.151 -0.815 RESID 37 (S): HA 4.613 4.613 4.669 -0.056 RESID 37 (S): C 171.809 171.809 172.190 -0.381 RESID 37 (S): CA 57.636 57.636 57.678 -0.042 RESID 37 (S): CB 64.729 64.729 65.602 -0.873 RESID 37 (S): H 8.002 8.002 8.011 -0.009 RESID 38 (M): N 123.742 123.742 121.612 2.130 RESID 38 (M): HA 5.006 5.006 5.177 -0.171 RESID 38 (M): C 172.755 172.755 174.379 -1.624 RESID 38 (M): CA 54.719 54.719 55.233 -0.514 RESID 38 (M): CB 35.562 35.562 36.011 -0.449 RESID 38 (M): H 8.651 8.651 8.542 0.109 RESID 39 (K): N 126.343 126.343 125.435 0.908 RESID 39 (K): HA 4.954 4.954 4.813 0.141 RESID 39 (K): C 175.872 175.872 174.167 1.705 RESID 39 (K): CA 53.907 53.907 55.104 -1.197 RESID 39 (K): CB 34.604 34.604 37.046 -2.442 RESID 39 (K): H 8.173 8.173 9.145 -0.972 RESID 40 (V): N 131.217 131.217 121.679 9.538 RESID 40 (V): HA 4.267 4.267 4.340 -0.073 RESID 40 (V): C 174.327 174.327 174.320 0.007 RESID 40 (V): CA 61.899 61.899 60.827 1.072 RESID 40 (V): CB 32.617 32.617 34.922 -2.305 RESID 40 (V): H 10.339 10.339 8.432 1.907 RESID 41 (S): N 121.440 121.440 125.920 -4.480 RESID 41 (S): HA 4.878 4.878 4.806 0.072 RESID 41 (S): C 175.179 175.179 174.405 0.774 RESID 41 (S): CA 55.359 55.359 56.664 -1.305 RESID 41 (S): CB 63.381 63.381 62.332 1.049 RESID 41 (S): H 9.122 9.122 8.927 0.195 RESID 42 (L): N 131.575 131.575 127.660 3.915 RESID 42 (L): HA 4.805 4.805 3.952 0.853 RESID 42 (L): C 179.189 179.189 177.913 1.276 RESID 42 (L): CA 58.262 58.262 57.825 0.438 RESID 42 (L): CB 41.913 41.913 42.322 -0.409 RESID 42 (L): H 9.139 9.139 8.326 0.813 RESID 43 (E): N 117.524 117.524 118.751 -1.227 RESID 43 (E): HA 4.805 4.805 4.030 0.775 RESID 43 (E): C 178.456 178.456 177.504 0.952 RESID 43 (E): CA 59.926 59.926 58.414 1.512 RESID 43 (E): CB 29.317 29.317 29.044 0.273 RESID 43 (E): H 9.041 9.041 8.563 0.478 RESID 44 (Q): N 113.278 113.278 116.619 -3.341 RESID 44 (Q): HA 4.336 4.336 4.342 -0.006 RESID 44 (Q): C 176.765 176.765 177.107 -0.342 RESID 44 (Q): CA 55.545 55.545 55.519 0.026 RESID 44 (Q): CB 29.601 29.601 28.858 0.743 RESID 44 (Q): H 7.651 7.651 7.941 -0.290 RESID 45 (G): N 110.453 110.453 109.808 0.645 RESID 45 (G): C 174.487 174.487 173.354 1.133 RESID 45 (G): CA 47.342 47.342 45.886 1.456 RESID 45 (G): H 7.884 7.884 7.975 -0.091 RESID 46 (S): N 111.130 111.130 112.952 -1.822 RESID 46 (S): HA 5.412 5.412 5.529 -0.117 RESID 46 (S): C 171.503 171.503 172.210 -0.707 RESID 46 (S): CA 56.544 56.544 57.043 -0.499 RESID 46 (S): CB 66.327 66.327 66.726 -0.399 RESID 46 (S): H 7.807 7.807 8.006 -0.199 RESID 47 (A): N 120.663 120.663 121.908 -1.245 RESID 47 (A): HA 5.295 5.295 4.778 0.517 RESID 47 (A): C 175.806 175.806 175.613 0.193 RESID 47 (A): CA 50.352 50.352 50.629 -0.277 RESID 47 (A): CB 24.951 24.951 22.083 2.868 RESID 47 (A): H 9.349 9.349 9.013 0.336 RESID 48 (T): N 117.344 117.344 118.713 -1.369 RESID 48 (T): HA 4.880 4.880 5.202 -0.323 RESID 48 (T): C 173.847 173.847 172.990 0.857 RESID 48 (T): CA 62.163 62.163 61.897 0.266 RESID 48 (T): CB 69.698 69.698 70.903 -1.205 RESID 48 (T): H 8.634 8.634 9.030 -0.396 RESID 49 (V): N 129.782 129.782 126.444 3.338 RESID 49 (V): HA 4.858 4.858 4.772 0.086 RESID 49 (V): C 173.208 173.208 173.030 0.178 RESID 49 (V): CA 59.860 59.860 59.589 0.271 RESID 49 (V): CB 34.852 34.852 35.874 -1.022 RESID 49 (V): H 9.400 9.400 9.387 0.013 RESID 50 (K): N 128.107 128.107 129.641 -1.534 RESID 50 (K): HA 5.924 5.924 5.240 0.684 RESID 50 (K): C 176.671 176.671 174.532 2.139 RESID 50 (K): CA 55.052 55.052 54.818 0.234 RESID 50 (K): CB 34.355 34.355 34.562 -0.207 RESID 50 (K): H 8.997 8.997 8.804 0.193 RESID 51 (Y): N 124.310 124.310 125.431 -1.121 RESID 51 (Y): HA 5.551 5.551 4.779 0.772 RESID 51 (Y): C 171.343 171.343 173.342 -1.999 RESID 51 (Y): CA 55.492 55.492 57.636 -2.144 RESID 51 (Y): CB 41.452 41.452 43.045 -1.593 RESID 51 (Y): H 9.478 9.478 9.110 0.368 RESID 52 (V): N 122.068 122.068 123.624 -1.556 RESID 52 (V): HA 4.720 4.720 4.775 -0.055 RESID 52 (V): C 176.045 176.045 175.394 0.651 RESID 52 (V): CA 59.580 59.580 59.221 0.359 RESID 52 (V): CB 32.688 32.688 30.826 1.862 RESID 52 (V): H 8.702 8.702 8.173 0.529 RESID 53 (P): HA 4.367 4.367 4.806 -0.439 RESID 53 (P): C 177.111 177.111 178.914 -1.803 RESID 53 (P): CA 64.341 64.341 64.989 -0.648 RESID 53 (P): CB 31.940 31.940 32.078 -0.137 RESID 54 (S): N 109.924 109.924 114.361 -4.437 RESID 54 (S): HA 4.345 4.345 4.227 0.118 RESID 54 (S): C 174.580 174.580 176.308 -1.728 RESID 54 (S): CA 59.726 59.726 60.941 -1.215 RESID 54 (S): CB 62.635 62.635 62.786 -0.151 RESID 54 (S): H 7.898 7.898 8.370 -0.472 RESID 55 (V): N 121.919 121.919 120.172 1.747 RESID 55 (V): HA 4.123 4.123 3.916 0.207 RESID 55 (V): C 174.607 174.607 176.535 -1.928 RESID 55 (V): CA 63.721 63.721 64.843 -1.121 RESID 55 (V): CB 34.568 34.568 32.696 1.872 RESID 55 (V): H 8.163 8.163 7.491 0.672 RESID 56 (V): N 121.380 121.380 117.450 3.930 RESID 56 (V): HA 4.571 4.571 4.336 0.235 RESID 56 (V): C 170.477 170.477 174.793 -4.316 RESID 56 (V): CA 59.833 59.833 60.684 -0.851 RESID 56 (V): CB 35.420 35.420 34.593 0.827 RESID 56 (V): H 8.254 8.254 7.800 0.454 RESID 57 (C): N 121.201 121.201 125.404 -4.203 RESID 57 (C): HA 5.104 5.104 4.535 0.569 RESID 57 (C): C 176.591 176.591 176.174 0.417 RESID 57 (C): CA 55.625 55.625 57.938 -2.313 RESID 57 (C): CB 30.878 30.878 28.326 2.552 RESID 57 (C): H 7.885 7.885 8.828 -0.943 RESID 58 (L): N 125.028 125.028 123.529 1.499 RESID 58 (L): HA 3.628 3.628 4.052 -0.424 RESID 58 (L): C 179.335 179.335 178.665 0.670 RESID 58 (L): CA 57.405 57.405 57.765 -0.360 RESID 58 (L): CB 41.308 41.308 41.305 0.003 RESID 58 (L): H 8.555 8.555 8.775 -0.220 RESID 59 (Q): N 120.812 120.812 118.496 2.316 RESID 59 (Q): HA 3.969 3.969 3.996 -0.027 RESID 59 (Q): C 178.629 178.629 178.762 -0.133 RESID 59 (Q): CA 59.753 59.753 59.261 0.492 RESID 59 (Q): CB 27.888 27.888 28.086 -0.198 RESID 59 (Q): H 9.081 9.081 8.696 0.385 RESID 60 (Q): N 120.513 120.513 118.289 2.224 RESID 60 (Q): HA 4.161 4.161 4.117 0.044 RESID 60 (Q): C 179.002 179.002 178.321 0.681 RESID 60 (Q): CA 58.887 58.887 58.511 0.376 RESID 60 (Q): CB 28.749 28.749 28.385 0.364 RESID 60 (Q): H 7.793 7.793 7.631 0.162 RESID 61 (V): N 119.886 119.886 120.455 -0.569 RESID 61 (V): HA 3.294 3.294 4.013 -0.719 RESID 61 (V): C 177.564 177.564 178.515 -0.951 RESID 61 (V): CA 67.104 67.104 65.690 1.414 RESID 61 (V): CB 31.233 31.233 30.856 0.377 RESID 61 (V): H 7.359 7.359 7.508 -0.149 RESID 62 (C): N 116.059 116.059 118.994 -2.935 RESID 62 (C): HA 3.804 3.804 4.036 -0.232 RESID 62 (C): C 177.630 177.630 176.795 0.835 RESID 62 (C): CA 64.667 64.667 63.092 1.575 RESID 62 (C): CB 26.513 26.513 26.261 0.252 RESID 62 (C): H 8.034 8.034 8.398 -0.364 RESID 63 (H): N 121.440 121.440 119.994 1.446 RESID 63 (H): HA 4.423 4.423 4.196 0.227 RESID 63 (H): C 178.097 178.097 177.567 0.530 RESID 63 (H): CA 59.340 59.340 60.298 -0.958 RESID 63 (H): CB 30.381 30.381 29.866 0.515 RESID 63 (H): H 8.430 8.430 8.283 0.147 RESID 64 (Q): N 118.839 118.839 118.138 0.701 RESID 64 (Q): HA 4.027 4.027 3.978 0.049 RESID 64 (Q): C 178.536 178.536 178.247 0.289 RESID 64 (Q): CA 59.340 59.340 59.117 0.223 RESID 64 (Q): CB 28.110 28.110 28.717 -0.607 RESID 64 (Q): H 8.102 8.102 8.121 -0.019 RESID 65 (I): N 119.228 119.228 119.196 0.032 RESID 65 (I): HA 3.685 3.685 4.070 -0.385 RESID 65 (I): C 178.656 178.656 177.877 0.779 RESID 65 (I): CA 66.052 66.052 62.747 3.305 RESID 65 (I): CB 38.365 38.365 38.493 -0.128 RESID 65 (I): H 7.858 7.858 7.401 0.457 RESID 66 (G): N 109.453 109.453 108.618 0.835 RESID 66 (G): C 178.643 178.643 175.729 2.914 RESID 66 (G): CA 47.102 47.102 47.257 -0.155 RESID 66 (G): H 8.379 8.379 8.574 -0.195 RESID 67 (D): N 123.114 123.114 121.455 1.659 RESID 67 (D): HA 4.464 4.464 4.201 0.263 RESID 67 (D): C 177.497 177.497 177.528 -0.031 RESID 67 (D): CA 56.557 56.557 56.286 0.271 RESID 67 (D): CB 41.097 41.097 40.670 0.426 RESID 67 (D): H 8.091 8.091 8.131 -0.040 RESID 68 (M): N 115.939 115.939 117.281 -1.342 RESID 68 (M): HA 4.297 4.297 4.262 0.035 RESID 68 (M): C 175.739 175.739 177.299 -1.560 RESID 68 (M): CA 56.490 56.490 56.398 0.092 RESID 68 (M): CB 34.355 34.355 33.355 1.000 RESID 68 (M): H 7.576 7.576 7.481 0.095 RESID 69 (G): N 104.775 104.775 106.279 -1.504 RESID 69 (G): C 173.328 173.328 173.918 -0.590 RESID 69 (G): CA 44.785 44.785 44.421 0.364 RESID 69 (G): H 7.880 7.880 8.048 -0.168 RESID 70 (F): N 118.809 118.809 119.886 -1.077 RESID 70 (F): HA 4.912 4.912 4.684 0.228 RESID 70 (F): C 173.768 173.768 174.486 -0.718 RESID 70 (F): CA 56.158 56.158 56.554 -0.396 RESID 70 (F): CB 40.636 40.636 41.392 -0.756 RESID 70 (F): H 6.905 6.905 7.372 -0.467 RESID 71 (E): N 119.497 119.497 121.776 -2.279 RESID 71 (E): HA 4.581 4.581 4.373 0.208 RESID 71 (E): C 174.993 174.993 174.680 0.313 RESID 71 (E): CA 56.212 56.212 56.741 -0.529 RESID 71 (E): CB 31.375 31.375 31.398 -0.023 RESID 71 (E): H 8.081 8.081 8.466 -0.385 RESID 72 (A): N 129.662 129.662 127.621 2.041 RESID 72 (A): HA 5.835 5.835 5.559 0.276 RESID 72 (A): C 176.179 176.179 175.779 0.400 RESID 72 (A): CA 49.992 49.992 50.917 -0.925 RESID 72 (A): CB 22.964 22.964 22.457 0.506 RESID 72 (A): H 8.925 8.925 8.357 0.568 RESID 73 (S): N 114.042 114.042 116.219 -2.177 RESID 73 (S): HA 4.716 4.716 4.984 -0.268 RESID 73 (S): C 172.675 172.675 173.386 -0.711 RESID 73 (S): CA 57.156 57.156 56.382 0.774 RESID 73 (S): CB 65.581 65.581 65.301 0.280 RESID 73 (S): H 8.794 8.794 8.762 0.032 RESID 74 (I): N 122.487 122.487 121.111 1.376 RESID 74 (I): HA 3.976 3.976 5.316 -1.340 RESID 74 (I): C 176.045 176.045 175.228 0.817 RESID 74 (I): CA 62.576 62.576 59.517 3.059 RESID 74 (I): CB 38.471 38.471 39.646 -1.175 RESID 74 (I): H 8.813 8.813 8.549 0.264 RESID 75 (A): N 131.516 131.516 127.378 4.138 RESID 75 (A): HA 4.464 4.464 4.698 -0.234 RESID 75 (A): C 176.045 176.045 175.156 0.889 RESID 75 (A): CA 52.229 52.229 51.454 0.775 RESID 75 (A): CB 19.842 19.842 22.171 -2.329 RESID 75 (A): H 8.400 8.400 9.027 -0.627 N HA C CA CB H RESID 3 (H): 0.785 -0.034 0.310 -1.645 2.649 -0.530 RESID 4 (M): 7.145 ----- 0.899 5.123 7.540 -0.228 RESID 5 (Q): ----- -0.000 0.364 0.653 0.830 ----- RESID 6 (V): -7.170 0.265 -0.164 0.046 2.538 -0.360 RESID 7 (A): -1.426 -0.289 -0.600 0.119 -0.796 0.361 RESID 8 (T): 1.688 0.261 0.633 1.869 0.634 -0.009 RESID 9 (S): 3.877 0.251 -0.492 -0.019 2.318 0.379 RESID 10 (T): 1.483 -0.151 1.307 1.762 -1.470 -0.027 RESID 11 (V): -1.418 -0.457 1.151 -0.161 -0.295 -0.098 RESID 12 (R): -1.621 -0.566 0.396 1.369 -1.124 0.074 RESID 13 (I): 6.295 -0.538 0.147 1.831 -0.023 -0.431 RESID 14 (L): 1.296 -0.057 2.607 -0.102 -1.227 0.103 RESID 15 (G): -3.790 ----- 1.394 -0.144 ----- 0.650 RESID 16 (M): 2.322 0.235 0.134 0.204 2.043 0.241 RESID 17 (T): ----- ----- -0.009 2.554 -3.544 ----- RESID 18 (C): -2.030 0.443 1.031 -4.572 14.386 0.285 RESID 19 (Q): -0.290 0.420 -1.522 -2.570 2.512 0.061 RESID 20 (S): 1.013 0.178 0.656 ----- ----- -0.421 RESID 21 (C): 5.695 -0.189 0.397 2.467 2.981 0.520 RESID 22 (V): -5.025 0.812 -0.832 -0.615 0.364 -0.950 RESID 23 (K): -1.704 0.152 -0.356 -0.982 0.450 -0.207 RESID 24 (S): -1.870 -0.099 0.947 0.113 -0.566 0.027 RESID 25 (I): 0.934 -0.280 0.906 2.418 0.919 -0.130 RESID 26 (E): -3.701 -0.325 1.195 1.865 0.750 0.558 RESID 27 (D): 0.036 -0.036 -0.636 0.070 -0.229 0.976 RESID 28 (R): -2.125 0.077 0.656 0.284 0.429 0.232 RESID 29 (I): -2.444 0.087 0.212 -3.460 -2.892 -0.058 RESID 30 (S): -2.425 -0.215 -1.726 0.696 -0.473 -0.031 RESID 31 (N): -3.090 0.065 0.622 0.025 0.864 -0.755 RESID 32 (L): 0.535 -0.050 1.310 0.466 -0.736 0.563 RESID 33 (K): -1.039 -0.401 -0.643 1.480 -1.266 -0.306 RESID 34 (G): 2.069 ----- -1.149 0.681 ----- -0.227 RESID 35 (I): 1.261 -0.232 0.792 -3.320 -2.920 0.069 RESID 36 (I): 2.565 -0.007 -0.255 -1.166 -0.705 0.791 RESID 37 (S): -0.815 -0.056 -0.381 -0.042 -0.873 -0.009 RESID 38 (M): 2.130 -0.171 -1.624 -0.514 -0.449 0.109 RESID 39 (K): 0.908 0.141 1.705 -1.197 -2.442 -0.972 RESID 40 (V): 9.538 -0.073 0.007 1.072 -2.305 1.907 RESID 41 (S): -4.480 0.072 0.774 -1.305 1.049 0.195 RESID 42 (L): 3.915 0.853 1.276 0.438 -0.409 0.813 RESID 43 (E): -1.227 0.775 0.952 1.512 0.273 0.478 RESID 44 (Q): -3.341 -0.006 -0.342 0.026 0.743 -0.290 RESID 45 (G): 0.645 ----- 1.133 1.456 ----- -0.091 RESID 46 (S): -1.822 -0.117 -0.707 -0.499 -0.399 -0.199 RESID 47 (A): -1.245 0.517 0.193 -0.277 2.868 0.336 RESID 48 (T): -1.369 -0.323 0.857 0.266 -1.205 -0.396 RESID 49 (V): 3.338 0.086 0.178 0.271 -1.022 0.013 RESID 50 (K): -1.534 0.684 2.139 0.234 -0.207 0.193 RESID 51 (Y): -1.121 0.772 -1.999 -2.144 -1.593 0.368 RESID 52 (V): -1.556 -0.055 0.651 0.359 1.862 0.529 RESID 53 (P): ----- -0.439 -1.803 -0.648 -0.137 ----- RESID 54 (S): -4.437 0.118 -1.728 -1.215 -0.151 -0.472 RESID 55 (V): 1.747 0.207 -1.928 -1.121 1.872 0.672 RESID 56 (V): 3.930 0.235 -4.316 -0.851 0.827 0.454 RESID 57 (C): -4.203 0.569 0.417 -2.313 2.552 -0.943 RESID 58 (L): 1.499 -0.424 0.670 -0.360 0.003 -0.220 RESID 59 (Q): 2.316 -0.027 -0.133 0.492 -0.198 0.385 RESID 60 (Q): 2.224 0.044 0.681 0.376 0.364 0.162 RESID 61 (V): -0.569 -0.719 -0.951 1.414 0.377 -0.149 RESID 62 (C): -2.935 -0.232 0.835 1.575 0.252 -0.364 RESID 63 (H): 1.446 0.227 0.530 -0.958 0.515 0.147 RESID 64 (Q): 0.701 0.049 0.289 0.223 -0.607 -0.019 RESID 65 (I): 0.032 -0.385 0.779 3.305 -0.128 0.457 RESID 66 (G): 0.835 ----- 2.914 -0.155 ----- -0.195 RESID 67 (D): 1.659 0.263 -0.031 0.271 0.426 -0.040 RESID 68 (M): -1.342 0.035 -1.560 0.092 1.000 0.095 RESID 69 (G): -1.504 ----- -0.590 0.364 ----- -0.168 RESID 70 (F): -1.077 0.228 -0.718 -0.396 -0.756 -0.467 RESID 71 (E): -2.279 0.208 0.313 -0.529 -0.023 -0.385 RESID 72 (A): 2.041 0.276 0.400 -0.925 0.506 0.568 RESID 73 (S): -2.177 -0.268 -0.711 0.774 0.280 0.032 RESID 74 (I): 1.376 -1.340 0.817 3.059 -1.175 0.264 RESID 75 (A): 4.138 -0.234 0.889 0.775 -2.329 -0.627 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 71 Average Difference: -0.081 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 77 Average Difference: -0.039 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 74 Average Difference: -0.132 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.544 ppm Count: 73 Average Difference: -0.157 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 2.431 ppm Count: 67 Average Difference: -0.348 +/- 2.424 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 71 Average Difference: -0.049 +/- 0.475 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.659 109.659 109.029 0.630 RESID 2 (G): C 174.061 174.061 173.085 0.976 RESID 2 (G): CA 45.651 45.651 44.776 0.875 RESID 2 (G): H 8.539 8.539 8.283 0.256 RESID 3 (H): N 120.603 120.603 120.413 0.190 RESID 3 (H): HA 4.409 4.409 4.789 -0.380 RESID 3 (H): C 176.072 176.072 175.284 0.788 RESID 3 (H): CA 56.011 56.011 56.001 0.010 RESID 3 (H): CB 33.362 33.362 31.860 1.502 RESID 3 (H): H 8.030 8.030 8.501 -0.471 RESID 4 (M): N 124.310 124.310 124.756 -0.446 RESID 4 (M): C 176.179 176.179 176.378 -0.199 RESID 4 (M): CA 61.071 61.071 57.535 3.536 RESID 4 (M): CB 38.720 38.720 33.276 5.444 RESID 4 (M): H 8.410 8.410 8.885 -0.475 RESID 5 (Q): HA 4.296 4.296 4.432 -0.136 RESID 5 (Q): C 174.687 174.687 173.482 1.205 RESID 5 (Q): CA 56.218 56.218 56.097 0.121 RESID 5 (Q): CB 29.561 29.561 31.413 -1.852 RESID 6 (V): N 120.095 120.095 119.724 0.371 RESID 6 (V): HA 4.347 4.347 4.609 -0.262 RESID 6 (V): C 174.807 174.807 175.086 -0.279 RESID 6 (V): CA 61.418 61.418 61.127 0.291 RESID 6 (V): CB 34.320 34.320 32.343 1.977 RESID 6 (V): H 7.942 7.942 7.833 0.109 RESID 7 (A): N 130.230 130.230 130.751 -0.521 RESID 7 (A): HA 4.635 4.635 4.570 0.065 RESID 7 (A): C 174.913 174.913 175.370 -0.457 RESID 7 (A): CA 50.684 50.684 50.658 0.026 RESID 7 (A): CB 21.637 21.637 22.255 -0.618 RESID 7 (A): H 8.952 8.952 8.957 -0.005 RESID 8 (T): N 114.219 114.219 112.986 1.233 RESID 8 (T): HA 5.594 5.594 5.509 0.085 RESID 8 (T): C 174.846 174.846 174.278 0.568 RESID 8 (T): CA 61.524 61.524 59.644 1.880 RESID 8 (T): CB 71.228 71.228 71.627 -0.399 RESID 8 (T): H 8.211 8.211 8.102 0.109 RESID 9 (S): N 121.231 121.231 118.264 2.967 RESID 9 (S): HA 5.049 5.049 4.708 0.341 RESID 9 (S): C 172.023 172.023 172.979 -0.956 RESID 9 (S): CA 57.822 57.822 57.387 0.435 RESID 9 (S): CB 67.178 67.178 65.923 1.255 RESID 9 (S): H 9.329 9.329 8.747 0.582 RESID 10 (T): N 119.646 119.646 114.263 5.383 RESID 10 (T): HA 5.423 5.423 5.196 0.227 RESID 10 (T): C 173.754 173.754 173.393 0.361 RESID 10 (T): CA 61.591 61.591 60.740 0.851 RESID 10 (T): CB 70.230 70.230 70.101 0.129 RESID 10 (T): H 8.790 8.790 8.914 -0.124 RESID 11 (V): N 122.726 122.726 126.062 -3.336 RESID 11 (V): HA 4.688 4.688 5.211 -0.523 RESID 11 (V): C 174.940 174.940 174.125 0.815 RESID 11 (V): CA 59.487 59.487 58.858 0.629 RESID 11 (V): CB 35.207 35.207 34.941 0.266 RESID 11 (V): H 8.973 8.973 9.215 -0.242 RESID 12 (R): N 127.240 127.240 128.644 -1.404 RESID 12 (R): HA 4.551 4.551 4.657 -0.106 RESID 12 (R): C 175.632 175.632 175.415 0.217 RESID 12 (R): CA 55.731 55.731 55.194 0.536 RESID 12 (R): CB 31.020 31.020 31.204 -0.184 RESID 12 (R): H 9.274 9.274 8.897 0.377 RESID 13 (I): N 123.234 123.234 118.705 4.529 RESID 13 (I): HA 4.741 4.741 4.865 -0.124 RESID 13 (I): C 174.540 174.540 173.723 0.817 RESID 13 (I): CA 60.978 60.978 59.681 1.296 RESID 13 (I): CB 41.487 41.487 38.819 2.668 RESID 13 (I): H 8.210 8.210 8.869 -0.659 RESID 14 (L): N 128.287 128.287 128.977 -0.690 RESID 14 (L): HA 4.765 4.765 4.796 -0.031 RESID 14 (L): C 177.391 177.391 174.819 2.572 RESID 14 (L): CA 54.107 54.107 54.073 0.034 RESID 14 (L): CB 43.616 43.616 45.196 -1.580 RESID 14 (L): H 9.146 9.146 8.805 0.341 RESID 15 (G): N 107.835 107.835 111.459 -3.624 RESID 15 (G): C 175.726 175.726 174.727 0.999 RESID 15 (G): CA 45.344 45.344 45.726 -0.382 RESID 15 (G): H 8.515 8.515 7.886 0.629 RESID 16 (M): N 120.244 120.244 118.932 1.312 RESID 16 (M): HA 4.699 4.699 4.421 0.278 RESID 16 (M): C 177.404 177.404 177.059 0.345 RESID 16 (M): CA 57.116 57.116 58.097 -0.981 RESID 16 (M): CB 34.852 34.852 33.678 1.174 RESID 16 (M): H 8.925 8.925 8.844 0.081 RESID 17 (T): C 174.700 174.700 173.126 1.574 RESID 17 (T): CA 62.736 62.736 61.365 1.371 RESID 17 (T): CB 64.427 64.427 70.324 -5.897 RESID 18 (C): N 120.513 120.513 123.204 -2.691 RESID 18 (C): HA 4.423 4.423 4.325 0.098 RESID 18 (C): C 177.431 177.431 177.444 -0.013 RESID 18 (C): CA 55.507 55.507 60.988 -5.481 RESID 18 (C): CB 42.264 42.264 27.841 14.423 RESID 18 (C): H 8.691 8.691 8.764 -0.073 RESID 19 (Q): N 121.231 121.231 120.675 0.556 RESID 19 (Q): HA 4.338 4.338 3.954 0.384 RESID 19 (Q): C 175.832 175.832 177.196 -1.364 RESID 19 (Q): CA 56.583 56.583 59.579 -2.996 RESID 19 (Q): CB 30.678 30.678 28.379 2.299 RESID 19 (Q): H 8.342 8.342 8.182 0.160 RESID 20 (S): N 116.089 116.089 114.329 1.760 RESID 20 (S): HA 4.381 4.381 4.170 0.211 RESID 20 (S): C 177.004 177.004 176.215 0.789 RESID 20 (S): H 7.953 7.953 8.359 -0.406 RESID 21 (C): N 125.147 125.147 118.525 6.622 RESID 21 (C): HA 4.082 4.082 3.275 0.807 RESID 21 (C): C 177.004 177.004 176.217 0.787 RESID 21 (C): CA 63.162 63.162 60.238 2.924 RESID 21 (C): CB 28.854 28.854 25.869 2.985 RESID 21 (C): H 7.854 7.854 7.217 0.637 RESID 22 (V): N 118.062 118.062 122.412 -4.350 RESID 22 (V): HA 4.352 4.352 3.633 0.719 RESID 22 (V): C 177.178 177.178 177.235 -0.057 RESID 22 (V): CA 66.545 66.545 65.316 1.229 RESID 22 (V): CB 31.730 31.730 31.536 0.194 RESID 22 (V): H 6.834 6.834 8.426 -1.592 RESID 23 (K): N 117.823 117.823 120.310 -2.487 RESID 23 (K): HA 4.082 4.082 3.884 0.198 RESID 23 (K): C 178.456 178.456 178.514 -0.058 RESID 23 (K): CA 58.794 58.794 60.078 -1.284 RESID 23 (K): CB 32.439 32.439 31.989 0.450 RESID 23 (K): H 7.936 7.936 7.844 0.092 RESID 24 (S): N 113.895 113.895 115.234 -1.339 RESID 24 (S): HA 4.068 4.068 4.234 -0.166 RESID 24 (S): C 177.364 177.364 176.623 0.741 RESID 24 (S): CA 62.017 62.017 61.686 0.331 RESID 24 (S): CB 62.600 62.600 62.889 -0.289 RESID 24 (S): H 8.062 8.062 7.497 0.565 RESID 25 (I): N 122.845 122.845 122.049 0.796 RESID 25 (I): HA 3.542 3.542 3.824 -0.282 RESID 25 (I): C 177.537 177.537 177.045 0.492 RESID 25 (I): CA 66.012 66.012 63.972 2.040 RESID 25 (I): CB 38.791 38.791 37.929 0.862 RESID 25 (I): H 7.888 7.888 7.768 0.120 RESID 26 (E): N 118.630 118.630 122.301 -3.671 RESID 26 (E): HA 3.628 3.628 3.938 -0.310 RESID 26 (E): C 180.041 180.041 178.863 1.178 RESID 26 (E): CA 61.178 61.178 59.777 1.401 RESID 26 (E): CB 29.601 29.601 29.036 0.565 RESID 26 (E): H 8.519 8.519 8.192 0.327 RESID 27 (D): N 119.676 119.676 119.109 0.567 RESID 27 (D): HA 4.338 4.338 4.384 -0.046 RESID 27 (D): C 178.070 178.070 178.872 -0.802 RESID 27 (D): CA 57.529 57.529 57.601 -0.072 RESID 27 (D): CB 40.423 40.423 40.539 -0.116 RESID 27 (D): H 8.973 8.973 7.924 1.049 RESID 28 (R): N 118.092 118.092 118.923 -0.831 RESID 28 (R): HA 4.181 4.181 4.175 0.006 RESID 28 (R): C 179.296 179.296 178.916 0.380 RESID 28 (R): CA 58.595 58.595 58.142 0.453 RESID 28 (R): CB 30.310 30.310 30.021 0.289 RESID 28 (R): H 7.630 7.630 7.379 0.251 RESID 29 (I): N 116.597 116.597 119.086 -2.489 RESID 29 (I): HA 3.947 3.947 3.914 0.033 RESID 29 (I): C 177.777 177.777 176.791 0.986 RESID 29 (I): CA 60.685 60.685 64.023 -3.338 RESID 29 (I): CB 35.278 35.278 38.145 -2.867 RESID 29 (I): H 8.427 8.427 8.485 -0.058 RESID 30 (S): N 113.160 113.160 114.663 -1.503 RESID 30 (S): HA 4.049 4.049 4.244 -0.195 RESID 30 (S): C 173.941 173.941 175.902 -1.961 RESID 30 (S): CA 62.110 62.110 60.874 1.236 RESID 30 (S): CB 62.884 62.884 63.528 -0.644 RESID 30 (S): H 8.236 8.236 8.141 0.095 RESID 31 (N): N 115.520 115.520 117.897 -2.377 RESID 31 (N): HA 4.774 4.774 4.592 0.182 RESID 31 (N): C 175.046 175.046 175.327 -0.281 RESID 31 (N): CA 53.547 53.547 54.888 -1.341 RESID 31 (N): CB 39.997 39.997 38.942 1.055 RESID 31 (N): H 6.919 6.919 7.790 -0.871 RESID 32 (L): N 122.666 122.666 121.245 1.421 RESID 32 (L): HA 4.336 4.336 4.508 -0.172 RESID 32 (L): C 177.071 177.071 175.490 1.581 RESID 32 (L): CA 54.839 54.839 53.844 0.995 RESID 32 (L): CB 41.807 41.807 43.056 -1.249 RESID 32 (L): H 7.620 7.620 7.373 0.247 RESID 33 (K): N 125.955 125.955 126.979 -1.024 RESID 33 (K): HA 4.054 4.054 4.086 -0.032 RESID 33 (K): C 176.698 176.698 176.918 -0.220 RESID 33 (K): CA 57.982 57.982 57.589 0.393 RESID 33 (K): CB 31.942 31.942 32.903 -0.961 RESID 33 (K): H 8.451 8.451 8.593 -0.142 RESID 34 (G): N 110.541 110.541 111.425 -0.884 RESID 34 (G): C 173.381 173.381 172.184 1.197 RESID 34 (G): CA 45.544 45.544 44.425 1.119 RESID 34 (G): H 8.616 8.616 8.523 0.093 RESID 35 (I): N 119.258 119.258 119.824 -0.566 RESID 35 (I): HA 4.272 4.272 3.921 0.351 RESID 35 (I): C 176.352 176.352 174.739 1.613 RESID 35 (I): CA 58.608 58.608 60.865 -2.257 RESID 35 (I): CB 35.029 35.029 38.753 -3.724 RESID 35 (I): H 7.580 7.580 7.256 0.324 RESID 36 (I): N 130.708 130.708 129.200 1.508 RESID 36 (I): HA 4.081 4.081 4.149 -0.068 RESID 36 (I): C 176.298 176.298 176.236 0.062 RESID 36 (I): CA 61.791 61.791 62.704 -0.913 RESID 36 (I): CB 38.152 38.152 39.105 -0.953 RESID 36 (I): H 9.244 9.244 8.450 0.794 RESID 37 (S): N 111.336 111.336 112.134 -0.798 RESID 37 (S): HA 4.613 4.613 4.770 -0.157 RESID 37 (S): C 171.809 171.809 172.361 -0.552 RESID 37 (S): CA 57.636 57.636 57.829 -0.193 RESID 37 (S): CB 64.729 64.729 65.505 -0.776 RESID 37 (S): H 8.002 8.002 7.900 0.102 RESID 38 (M): N 123.742 123.742 116.267 7.475 RESID 38 (M): HA 5.006 5.006 5.423 -0.417 RESID 38 (M): C 172.755 172.755 174.449 -1.694 RESID 38 (M): CA 54.719 54.719 54.894 -0.175 RESID 38 (M): CB 35.562 35.562 37.264 -1.702 RESID 38 (M): H 8.651 8.651 8.291 0.360 RESID 39 (K): N 126.343 126.343 121.893 4.450 RESID 39 (K): HA 4.954 4.954 4.765 0.189 RESID 39 (K): C 175.872 175.872 174.629 1.243 RESID 39 (K): CA 53.907 53.907 55.411 -1.504 RESID 39 (K): CB 34.604 34.604 36.038 -1.434 RESID 39 (K): H 8.173 8.173 8.922 -0.749 RESID 40 (V): N 131.217 131.217 122.212 9.005 RESID 40 (V): HA 4.267 4.267 4.245 0.022 RESID 40 (V): C 174.327 174.327 175.209 -0.882 RESID 40 (V): CA 61.899 61.899 61.876 0.023 RESID 40 (V): CB 32.617 32.617 33.116 -0.499 RESID 40 (V): H 10.339 10.339 8.440 1.899 RESID 41 (S): N 121.440 121.440 122.213 -0.773 RESID 41 (S): HA 4.878 4.878 4.836 0.042 RESID 41 (S): C 175.179 175.179 174.692 0.487 RESID 41 (S): CA 55.359 55.359 56.090 -0.731 RESID 41 (S): CB 63.381 63.381 63.223 0.158 RESID 41 (S): H 9.122 9.122 8.760 0.362 RESID 42 (L): N 131.575 131.575 129.794 1.781 RESID 42 (L): HA 4.805 4.805 4.061 0.744 RESID 42 (L): C 179.189 179.189 178.534 0.655 RESID 42 (L): CA 58.262 58.262 57.609 0.653 RESID 42 (L): CB 41.913 41.913 41.913 0.000 RESID 42 (L): H 9.139 9.139 8.863 0.276 RESID 43 (E): N 117.524 117.524 118.695 -1.171 RESID 43 (E): HA 4.805 4.805 4.052 0.753 RESID 43 (E): C 178.456 178.456 178.116 0.340 RESID 43 (E): CA 59.926 59.926 58.661 1.264 RESID 43 (E): CB 29.317 29.317 29.393 -0.076 RESID 43 (E): H 9.041 9.041 8.341 0.700 RESID 44 (Q): N 113.278 113.278 115.827 -2.549 RESID 44 (Q): HA 4.336 4.336 4.312 0.024 RESID 44 (Q): C 176.765 176.765 176.602 0.163 RESID 44 (Q): CA 55.545 55.545 55.730 -0.185 RESID 44 (Q): CB 29.601 29.601 29.608 -0.007 RESID 44 (Q): H 7.651 7.651 7.614 0.037 RESID 45 (G): N 110.453 110.453 109.185 1.268 RESID 45 (G): C 174.487 174.487 173.481 1.006 RESID 45 (G): CA 47.342 47.342 45.862 1.480 RESID 45 (G): H 7.884 7.884 7.926 -0.042 RESID 46 (S): N 111.130 111.130 112.921 -1.791 RESID 46 (S): HA 5.412 5.412 5.310 0.102 RESID 46 (S): C 171.503 171.503 172.176 -0.673 RESID 46 (S): CA 56.544 56.544 56.726 -0.182 RESID 46 (S): CB 66.327 66.327 66.588 -0.261 RESID 46 (S): H 7.807 7.807 7.948 -0.141 RESID 47 (A): N 120.663 120.663 122.076 -1.413 RESID 47 (A): HA 5.295 5.295 5.029 0.266 RESID 47 (A): C 175.806 175.806 176.079 -0.273 RESID 47 (A): CA 50.352 50.352 50.387 -0.035 RESID 47 (A): CB 24.951 24.951 22.451 2.500 RESID 47 (A): H 9.349 9.349 9.096 0.253 RESID 48 (T): N 117.344 117.344 119.896 -2.552 RESID 48 (T): HA 4.880 4.880 5.136 -0.256 RESID 48 (T): C 173.847 173.847 173.751 0.096 RESID 48 (T): CA 62.163 62.163 62.067 0.096 RESID 48 (T): CB 69.698 69.698 69.170 0.528 RESID 48 (T): H 8.634 8.634 8.883 -0.249 RESID 49 (V): N 129.782 129.782 128.329 1.453 RESID 49 (V): HA 4.858 4.858 4.319 0.539 RESID 49 (V): C 173.208 173.208 174.085 -0.877 RESID 49 (V): CA 59.860 59.860 61.505 -1.645 RESID 49 (V): CB 34.852 34.852 33.636 1.216 RESID 49 (V): H 9.400 9.400 9.302 0.098 RESID 50 (K): N 128.107 128.107 128.206 -0.099 RESID 50 (K): HA 5.924 5.924 5.062 0.862 RESID 50 (K): C 176.671 176.671 174.666 2.005 RESID 50 (K): CA 55.052 55.052 55.138 -0.086 RESID 50 (K): CB 34.355 34.355 33.787 0.568 RESID 50 (K): H 8.997 8.997 9.007 -0.010 RESID 51 (Y): N 124.310 124.310 126.326 -2.016 RESID 51 (Y): HA 5.551 5.551 4.992 0.559 RESID 51 (Y): C 171.343 171.343 173.374 -2.031 RESID 51 (Y): CA 55.492 55.492 56.693 -1.201 RESID 51 (Y): CB 41.452 41.452 43.927 -2.475 RESID 51 (Y): H 9.478 9.478 9.183 0.295 RESID 52 (V): N 122.068 122.068 122.624 -0.556 RESID 52 (V): HA 4.720 4.720 5.016 -0.296 RESID 52 (V): C 176.045 176.045 174.458 1.587 RESID 52 (V): CA 59.580 59.580 58.677 0.903 RESID 52 (V): CB 32.688 32.688 31.409 1.279 RESID 52 (V): H 8.702 8.702 7.825 0.877 RESID 53 (P): HA 4.367 4.367 4.755 -0.388 RESID 53 (P): C 177.111 177.111 178.201 -1.090 RESID 53 (P): CA 64.341 64.341 65.185 -0.844 RESID 53 (P): CB 31.940 31.940 32.151 -0.211 RESID 54 (S): N 109.924 109.924 111.765 -1.841 RESID 54 (S): HA 4.345 4.345 4.241 0.104 RESID 54 (S): C 174.580 174.580 176.257 -1.677 RESID 54 (S): CA 59.726 59.726 60.399 -0.673 RESID 54 (S): CB 62.635 62.635 63.061 -0.426 RESID 54 (S): H 7.898 7.898 8.136 -0.238 RESID 55 (V): N 121.919 121.919 120.606 1.313 RESID 55 (V): HA 4.123 4.123 3.866 0.257 RESID 55 (V): C 174.607 174.607 176.196 -1.589 RESID 55 (V): CA 63.721 63.721 64.920 -1.199 RESID 55 (V): CB 34.568 34.568 32.571 1.997 RESID 55 (V): H 8.163 8.163 7.511 0.652 RESID 56 (V): N 121.380 121.380 110.777 10.603 RESID 56 (V): HA 4.571 4.571 4.612 -0.041 RESID 56 (V): C 170.477 170.477 174.487 -4.010 RESID 56 (V): CA 59.833 59.833 59.604 0.229 RESID 56 (V): CB 35.420 35.420 34.877 0.543 RESID 56 (V): H 8.254 8.254 7.729 0.525 RESID 57 (C): N 121.201 121.201 119.690 1.511 RESID 57 (C): HA 5.104 5.104 4.655 0.449 RESID 57 (C): C 176.591 176.591 176.422 0.169 RESID 57 (C): CA 55.625 55.625 57.727 -2.103 RESID 57 (C): CB 30.878 30.878 29.302 1.576 RESID 57 (C): H 7.885 7.885 8.654 -0.769 RESID 58 (L): N 125.028 125.028 123.598 1.430 RESID 58 (L): HA 3.628 3.628 3.820 -0.192 RESID 58 (L): C 179.335 179.335 178.734 0.601 RESID 58 (L): CA 57.405 57.405 57.257 0.148 RESID 58 (L): CB 41.308 41.308 41.556 -0.248 RESID 58 (L): H 8.555 8.555 8.482 0.073 RESID 59 (Q): N 120.812 120.812 118.728 2.084 RESID 59 (Q): HA 3.969 3.969 3.727 0.242 RESID 59 (Q): C 178.629 178.629 178.118 0.511 RESID 59 (Q): CA 59.753 59.753 59.142 0.611 RESID 59 (Q): CB 27.888 27.888 28.002 -0.114 RESID 59 (Q): H 9.081 9.081 8.598 0.483 RESID 60 (Q): N 120.513 120.513 118.574 1.939 RESID 60 (Q): HA 4.161 4.161 4.043 0.118 RESID 60 (Q): C 179.002 179.002 178.443 0.559 RESID 60 (Q): CA 58.887 58.887 58.730 0.157 RESID 60 (Q): CB 28.749 28.749 28.775 -0.026 RESID 60 (Q): H 7.793 7.793 7.459 0.334 RESID 61 (V): N 119.886 119.886 119.443 0.443 RESID 61 (V): HA 3.294 3.294 3.631 -0.337 RESID 61 (V): C 177.564 177.564 177.725 -0.161 RESID 61 (V): CA 67.104 67.104 66.058 1.046 RESID 61 (V): CB 31.233 31.233 30.728 0.505 RESID 61 (V): H 7.359 7.359 7.255 0.104 RESID 62 (C): N 116.059 116.059 119.011 -2.952 RESID 62 (C): HA 3.804 3.804 3.988 -0.184 RESID 62 (C): C 177.630 177.630 176.995 0.635 RESID 62 (C): CA 64.667 64.667 62.510 2.157 RESID 62 (C): CB 26.513 26.513 26.499 0.014 RESID 62 (C): H 8.034 8.034 8.121 -0.087 RESID 63 (H): N 121.440 121.440 118.852 2.588 RESID 63 (H): HA 4.423 4.423 4.166 0.257 RESID 63 (H): C 178.097 178.097 177.799 0.298 RESID 63 (H): CA 59.340 59.340 59.107 0.233 RESID 63 (H): CB 30.381 30.381 29.716 0.665 RESID 63 (H): H 8.430 8.430 8.081 0.349 RESID 64 (Q): N 118.839 118.839 118.191 0.648 RESID 64 (Q): HA 4.027 4.027 4.080 -0.053 RESID 64 (Q): C 178.536 178.536 178.387 0.149 RESID 64 (Q): CA 59.340 59.340 58.649 0.691 RESID 64 (Q): CB 28.110 28.110 28.202 -0.092 RESID 64 (Q): H 8.102 8.102 8.027 0.075 RESID 65 (I): N 119.228 119.228 119.642 -0.414 RESID 65 (I): HA 3.685 3.685 4.113 -0.428 RESID 65 (I): C 178.656 178.656 177.696 0.960 RESID 65 (I): CA 66.052 66.052 63.292 2.760 RESID 65 (I): CB 38.365 38.365 38.086 0.279 RESID 65 (I): H 7.858 7.858 7.439 0.419 RESID 66 (G): N 109.453 109.453 108.293 1.160 RESID 66 (G): C 178.643 178.643 176.550 2.093 RESID 66 (G): CA 47.102 47.102 47.413 -0.310 RESID 66 (G): H 8.379 8.379 8.327 0.052 RESID 67 (D): N 123.114 123.114 121.961 1.153 RESID 67 (D): HA 4.464 4.464 4.525 -0.061 RESID 67 (D): C 177.497 177.497 177.559 -0.062 RESID 67 (D): CA 56.557 56.557 56.584 -0.028 RESID 67 (D): CB 41.097 41.097 40.753 0.344 RESID 67 (D): H 8.091 8.091 8.586 -0.495 RESID 68 (M): N 115.939 115.939 116.702 -0.763 RESID 68 (M): HA 4.297 4.297 4.513 -0.216 RESID 68 (M): C 175.739 175.739 176.799 -1.060 RESID 68 (M): CA 56.490 56.490 54.616 1.874 RESID 68 (M): CB 34.355 34.355 32.282 2.073 RESID 68 (M): H 7.576 7.576 7.427 0.149 RESID 69 (G): N 104.775 104.775 107.724 -2.949 RESID 69 (G): C 173.328 173.328 173.719 -0.391 RESID 69 (G): CA 44.785 44.785 44.978 -0.193 RESID 69 (G): H 7.880 7.880 7.782 0.098 RESID 70 (F): N 118.809 118.809 119.672 -0.863 RESID 70 (F): HA 4.912 4.912 4.710 0.202 RESID 70 (F): C 173.768 173.768 174.344 -0.576 RESID 70 (F): CA 56.158 56.158 56.913 -0.755 RESID 70 (F): CB 40.636 40.636 41.123 -0.487 RESID 70 (F): H 6.905 6.905 7.552 -0.647 RESID 71 (E): N 119.497 119.497 121.738 -2.241 RESID 71 (E): HA 4.581 4.581 4.678 -0.097 RESID 71 (E): C 174.993 174.993 175.155 -0.162 RESID 71 (E): CA 56.212 56.212 55.844 0.368 RESID 71 (E): CB 31.375 31.375 31.331 0.045 RESID 71 (E): H 8.081 8.081 8.855 -0.774 RESID 72 (A): N 129.662 129.662 125.931 3.731 RESID 72 (A): HA 5.835 5.835 5.461 0.374 RESID 72 (A): C 176.179 176.179 176.017 0.162 RESID 72 (A): CA 49.992 49.992 50.834 -0.842 RESID 72 (A): CB 22.964 22.964 22.223 0.742 RESID 72 (A): H 8.925 8.925 8.330 0.595 RESID 73 (S): N 114.042 114.042 115.565 -1.523 RESID 73 (S): HA 4.716 4.716 4.781 -0.065 RESID 73 (S): C 172.675 172.675 173.401 -0.726 RESID 73 (S): CA 57.156 57.156 57.197 -0.041 RESID 73 (S): CB 65.581 65.581 65.715 -0.134 RESID 73 (S): H 8.794 8.794 8.253 0.541 RESID 74 (I): N 122.487 122.487 126.534 -4.047 RESID 74 (I): HA 3.976 3.976 4.439 -0.463 RESID 74 (I): C 176.045 176.045 175.566 0.479 RESID 74 (I): CA 62.576 62.576 61.306 1.270 RESID 74 (I): CB 38.471 38.471 38.474 -0.003 RESID 74 (I): H 8.813 8.813 8.624 0.189 RESID 75 (A): N 131.516 131.516 130.677 0.839 RESID 75 (A): HA 4.464 4.464 4.758 -0.294 RESID 75 (A): C 176.045 176.045 176.194 -0.149 RESID 75 (A): CA 52.229 52.229 50.194 2.035 RESID 75 (A): CB 19.842 19.842 22.123 -2.281 RESID 75 (A): H 8.400 8.400 9.036 -0.636 N HA C CA CB H RESID 3 (H): 0.190 -0.380 0.788 0.010 1.502 -0.471 RESID 4 (M): -0.446 ----- -0.199 3.536 5.444 -0.475 RESID 5 (Q): ----- -0.136 1.205 0.121 -1.852 ----- RESID 6 (V): 0.371 -0.262 -0.279 0.291 1.977 0.109 RESID 7 (A): -0.521 0.065 -0.457 0.026 -0.618 -0.005 RESID 8 (T): 1.233 0.085 0.568 1.880 -0.399 0.109 RESID 9 (S): 2.967 0.341 -0.956 0.435 1.255 0.582 RESID 10 (T): 5.383 0.227 0.361 0.851 0.129 -0.124 RESID 11 (V): -3.336 -0.523 0.815 0.629 0.266 -0.242 RESID 12 (R): -1.404 -0.106 0.217 0.536 -0.184 0.377 RESID 13 (I): 4.529 -0.124 0.817 1.296 2.668 -0.659 RESID 14 (L): -0.690 -0.031 2.572 0.034 -1.580 0.341 RESID 15 (G): -3.624 ----- 0.999 -0.382 ----- 0.629 RESID 16 (M): 1.312 0.278 0.345 -0.981 1.174 0.081 RESID 17 (T): ----- ----- 1.574 1.371 -5.897 ----- RESID 18 (C): -2.691 0.098 -0.013 -5.481 14.423 -0.073 RESID 19 (Q): 0.556 0.384 -1.364 -2.996 2.299 0.160 RESID 20 (S): 1.760 0.211 0.789 ----- ----- -0.406 RESID 21 (C): 6.622 0.807 0.787 2.924 2.985 0.637 RESID 22 (V): -4.350 0.719 -0.057 1.229 0.194 -1.592 RESID 23 (K): -2.487 0.198 -0.058 -1.284 0.450 0.092 RESID 24 (S): -1.339 -0.166 0.741 0.331 -0.289 0.565 RESID 25 (I): 0.796 -0.282 0.492 2.040 0.862 0.120 RESID 26 (E): -3.671 -0.310 1.178 1.401 0.565 0.327 RESID 27 (D): 0.567 -0.046 -0.802 -0.072 -0.116 1.049 RESID 28 (R): -0.831 0.006 0.380 0.453 0.289 0.251 RESID 29 (I): -2.489 0.033 0.986 -3.338 -2.867 -0.058 RESID 30 (S): -1.503 -0.195 -1.961 1.236 -0.644 0.095 RESID 31 (N): -2.377 0.182 -0.281 -1.341 1.055 -0.871 RESID 32 (L): 1.421 -0.172 1.581 0.995 -1.249 0.247 RESID 33 (K): -1.024 -0.032 -0.220 0.393 -0.961 -0.142 RESID 34 (G): -0.884 ----- 1.197 1.119 ----- 0.093 RESID 35 (I): -0.566 0.351 1.613 -2.257 -3.724 0.324 RESID 36 (I): 1.508 -0.068 0.062 -0.913 -0.953 0.794 RESID 37 (S): -0.798 -0.157 -0.552 -0.193 -0.776 0.102 RESID 38 (M): 7.475 -0.417 -1.694 -0.175 -1.702 0.360 RESID 39 (K): 4.450 0.189 1.243 -1.504 -1.434 -0.749 RESID 40 (V): 9.005 0.022 -0.882 0.023 -0.499 1.899 RESID 41 (S): -0.773 0.042 0.487 -0.731 0.158 0.362 RESID 42 (L): 1.781 0.744 0.655 0.653 0.000 0.276 RESID 43 (E): -1.171 0.753 0.340 1.264 -0.076 0.700 RESID 44 (Q): -2.549 0.024 0.163 -0.185 -0.007 0.037 RESID 45 (G): 1.268 ----- 1.006 1.480 ----- -0.042 RESID 46 (S): -1.791 0.102 -0.673 -0.182 -0.261 -0.141 RESID 47 (A): -1.413 0.266 -0.273 -0.035 2.500 0.253 RESID 48 (T): -2.552 -0.256 0.096 0.096 0.528 -0.249 RESID 49 (V): 1.453 0.539 -0.877 -1.645 1.216 0.098 RESID 50 (K): -0.099 0.862 2.005 -0.086 0.568 -0.010 RESID 51 (Y): -2.016 0.559 -2.031 -1.201 -2.475 0.295 RESID 52 (V): -0.556 -0.296 1.587 0.903 1.279 0.877 RESID 53 (P): ----- -0.388 -1.090 -0.844 -0.211 ----- RESID 54 (S): -1.841 0.104 -1.677 -0.673 -0.426 -0.238 RESID 55 (V): 1.313 0.257 -1.589 -1.199 1.997 0.652 RESID 56 (V): 10.603 -0.041 -4.010 0.229 0.543 0.525 RESID 57 (C): 1.511 0.449 0.169 -2.103 1.576 -0.769 RESID 58 (L): 1.430 -0.192 0.601 0.148 -0.248 0.073 RESID 59 (Q): 2.084 0.242 0.511 0.611 -0.114 0.483 RESID 60 (Q): 1.939 0.118 0.559 0.157 -0.026 0.334 RESID 61 (V): 0.443 -0.337 -0.161 1.046 0.505 0.104 RESID 62 (C): -2.952 -0.184 0.635 2.157 0.014 -0.087 RESID 63 (H): 2.588 0.257 0.298 0.233 0.665 0.349 RESID 64 (Q): 0.648 -0.053 0.149 0.691 -0.092 0.075 RESID 65 (I): -0.414 -0.428 0.960 2.760 0.279 0.419 RESID 66 (G): 1.160 ----- 2.093 -0.310 ----- 0.052 RESID 67 (D): 1.153 -0.061 -0.062 -0.028 0.344 -0.495 RESID 68 (M): -0.763 -0.216 -1.060 1.874 2.073 0.149 RESID 69 (G): -2.949 ----- -0.391 -0.193 ----- 0.098 RESID 70 (F): -0.863 0.202 -0.576 -0.755 -0.487 -0.647 RESID 71 (E): -2.241 -0.097 -0.162 0.368 0.045 -0.774 RESID 72 (A): 3.731 0.374 0.162 -0.842 0.742 0.595 RESID 73 (S): -1.523 -0.065 -0.726 -0.041 -0.134 0.541 RESID 74 (I): -4.047 -0.463 0.479 1.270 -0.003 0.189 RESID 75 (A): 0.839 -0.294 -0.149 2.035 -2.281 -0.636 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 71 Average Difference: -0.270 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 77 Average Difference: -0.076 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 74 Average Difference: -0.135 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.421 ppm Count: 73 Average Difference: -0.138 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 2.376 ppm Count: 67 Average Difference: -0.298 +/- 2.375 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 71 Average Difference: -0.101 +/- 0.508 ppm