For BMRB entry 18850: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.336 -0.172 RESID -11 (G): CA 45.228 45.228 43.989 1.239 RESID -10 (R): N 120.532 120.532 120.459 0.073 RESID -10 (R): HA 4.299 4.299 4.128 0.171 RESID -10 (R): C 175.927 175.927 174.908 1.019 RESID -10 (R): CA 56.069 56.069 56.847 -0.778 RESID -10 (R): CB 30.844 30.844 29.424 1.420 RESID -9 (D): N 121.418 121.418 121.061 0.357 RESID -9 (D): HA 4.572 4.572 4.899 -0.327 RESID -9 (D): C 175.763 175.763 175.544 0.219 RESID -9 (D): CA 54.247 54.247 53.812 0.435 RESID -9 (D): CB 41.136 41.136 41.545 -0.409 RESID -9 (D): H 8.390 8.390 8.865 -0.475 RESID -8 (Y): N 120.455 120.455 120.919 -0.464 RESID -8 (Y): HA 4.510 4.510 4.346 0.164 RESID -8 (Y): C 175.528 175.528 174.992 0.536 RESID -8 (Y): CA 57.982 57.982 57.327 0.655 RESID -8 (Y): CB 38.757 38.757 36.515 2.242 RESID -8 (Y): H 8.019 8.019 8.381 -0.362 RESID -7 (K): N 123.104 123.104 120.347 2.757 RESID -7 (K): HA 4.266 4.266 4.554 -0.288 RESID -7 (K): C 176.021 176.021 173.992 2.029 RESID -7 (K): CA 56.096 56.096 54.263 1.833 RESID -7 (K): CB 33.332 33.332 34.383 -1.052 RESID -7 (K): H 8.163 8.163 8.001 0.162 RESID -6 (D): N 121.396 121.396 119.590 1.806 RESID -6 (D): H 8.237 8.237 8.308 -0.071 RESID -3 (D): HA 4.237 4.237 4.646 -0.409 RESID -3 (D): C 176.256 176.256 176.233 0.023 RESID -3 (D): CA 54.309 54.309 54.907 -0.598 RESID -3 (D): CB 41.158 41.158 41.180 -0.022 RESID -2 (K): N 121.971 121.971 122.490 -0.519 RESID -2 (K): HA 4.278 4.278 4.321 -0.043 RESID -2 (K): C 177.138 177.138 176.671 0.467 RESID -2 (K): CA 56.568 56.568 56.734 -0.166 RESID -2 (K): CB 33.057 33.057 33.168 -0.111 RESID -2 (K): H 8.011 8.011 8.418 -0.407 RESID -1 (G): N 111.332 111.332 110.650 0.682 RESID -1 (G): C 174.094 174.094 174.130 -0.036 RESID -1 (G): CA 45.474 45.474 45.619 -0.145 RESID -1 (G): H 8.542 8.542 8.827 -0.285 RESID 0 (V): N 110.402 110.402 111.251 -0.849 RESID 0 (V): HA 5.138 5.138 4.465 0.673 RESID 0 (V): C 173.353 173.353 174.177 -0.824 RESID 0 (V): CA 60.193 60.193 60.492 -0.299 RESID 0 (V): CB 72.951 72.951 69.894 3.057 RESID 0 (V): H 8.331 8.331 7.557 0.774 RESID 1 (M): N 118.897 118.897 119.783 -0.886 RESID 1 (M): HA 4.813 4.813 4.904 -0.091 RESID 1 (M): C 172.295 172.295 174.041 -1.746 RESID 1 (M): CA 54.284 54.284 54.441 -0.157 RESID 1 (M): CB 35.591 35.591 35.645 -0.054 RESID 1 (M): H 9.373 9.373 8.698 0.675 RESID 2 (E): N 122.636 122.636 120.488 2.148 RESID 2 (E): HA 5.256 5.256 5.571 -0.315 RESID 2 (E): C 174.822 174.822 175.225 -0.403 RESID 2 (E): CA 55.480 55.480 54.712 0.768 RESID 2 (E): CB 32.756 32.756 32.997 -0.241 RESID 2 (E): H 9.237 9.237 8.472 0.765 RESID 3 (L): N 125.615 125.615 125.185 0.430 RESID 3 (L): HA 5.114 5.114 4.833 0.281 RESID 3 (L): C 175.434 175.434 174.992 0.442 RESID 3 (L): CA 52.689 52.689 53.401 -0.712 RESID 3 (L): CB 46.507 46.507 45.857 0.650 RESID 4 (E): N 122.713 122.713 123.135 -0.422 RESID 4 (E): HA 4.459 4.459 4.476 -0.017 RESID 4 (E): C 173.953 173.953 175.751 -1.798 RESID 4 (E): CA 54.465 54.465 54.529 -0.063 RESID 4 (E): CB 31.480 31.480 30.171 1.309 RESID 4 (E): H 8.428 8.428 8.555 -0.127 RESID 5 (L): N 128.582 128.582 128.720 -0.138 RESID 5 (L): HA 5.000 5.000 4.573 0.427 RESID 5 (L): C 174.869 174.869 176.141 -1.272 RESID 5 (L): CA 52.387 52.387 53.259 -0.872 RESID 5 (L): CB 42.675 42.675 41.425 1.250 RESID 6 (R): N 120.502 120.502 123.491 -2.989 RESID 6 (R): HA 4.909 4.909 4.415 0.494 RESID 6 (R): C 174.094 174.094 174.420 -0.326 RESID 6 (R): CA 53.958 53.958 54.606 -0.648 RESID 6 (R): CB 33.054 33.054 30.709 2.345 RESID 7 (F): N 118.205 118.205 122.294 -4.089 RESID 7 (F): HA 4.931 4.931 4.551 0.380 RESID 7 (F): C 175.175 175.175 174.397 0.778 RESID 7 (F): CA 57.185 57.185 56.806 0.379 RESID 7 (F): CB 42.438 42.438 41.031 1.407 RESID 7 (F): H 8.097 8.097 7.842 0.255 RESID 8 (F): N 117.421 117.421 120.185 -2.764 RESID 8 (F): HA 4.515 4.515 4.625 -0.110 RESID 8 (F): C 174.270 174.270 175.611 -1.341 RESID 8 (F): CA 57.211 57.211 56.722 0.489 RESID 8 (F): CB 43.500 43.500 41.273 2.227 RESID 8 (F): H 6.785 6.785 8.030 -1.245 RESID 9 (A): HA 4.049 4.049 3.986 0.063 RESID 9 (A): CA 53.403 53.403 54.121 -0.718 RESID 9 (A): CB 17.855 17.855 17.287 0.568 RESID 10 (T): HA 4.049 4.049 4.127 -0.078 RESID 10 (T): C 176.821 176.821 176.839 -0.018 RESID 10 (T): CA 65.403 65.403 66.313 -0.910 RESID 10 (T): CB 68.798 68.798 68.756 0.042 RESID 11 (F): N 116.872 116.872 118.444 -1.572 RESID 11 (F): HA 4.681 4.681 4.295 0.386 RESID 11 (F): C 177.350 177.350 177.499 -0.149 RESID 11 (F): CA 56.351 56.351 58.882 -2.531 RESID 11 (F): CB 36.644 36.644 37.423 -0.779 RESID 11 (F): H 7.454 7.454 8.092 -0.638 RESID 12 (R): N 121.435 121.435 120.537 0.898 RESID 12 (R): HA 3.647 3.647 4.032 -0.385 RESID 12 (R): C 178.114 178.114 177.823 0.291 RESID 12 (R): CA 58.634 58.634 59.017 -0.383 RESID 12 (R): CB 29.291 29.291 30.228 -0.937 RESID 13 (E): N 118.241 118.241 118.134 0.107 RESID 13 (E): HA 3.910 3.910 4.127 -0.217 RESID 13 (E): C 178.360 178.360 178.642 -0.282 RESID 13 (E): CA 58.743 58.743 58.386 0.357 RESID 13 (E): CB 29.027 29.027 28.560 0.467 RESID 13 (E): H 7.312 7.312 7.706 -0.394 RESID 14 (V): N 116.891 116.891 119.094 -2.203 RESID 14 (V): HA 3.666 3.666 3.708 -0.042 RESID 14 (V): C 177.255 177.255 177.286 -0.031 RESID 14 (V): CA 65.337 65.337 65.270 0.067 RESID 14 (V): CB 32.309 32.309 31.797 0.512 RESID 15 (V): N 116.993 116.993 115.554 1.439 RESID 15 (V): HA 3.241 3.241 3.025 0.216 RESID 15 (V): C 177.067 177.067 176.373 0.694 RESID 15 (V): CA 64.321 64.321 62.855 1.466 RESID 15 (V): CB 31.958 31.958 31.404 0.554 RESID 16 (G): N 107.110 107.110 106.672 0.438 RESID 16 (G): C 173.459 173.459 174.057 -0.598 RESID 16 (G): CA 44.966 44.966 45.644 -0.678 RESID 16 (G): H 8.054 8.054 7.502 0.552 RESID 17 (Q): N 114.225 114.225 116.715 -2.490 RESID 17 (Q): HA 4.542 4.542 4.633 -0.091 RESID 17 (Q): C 173.435 173.435 174.568 -1.133 RESID 17 (Q): CA 53.885 53.885 53.845 0.040 RESID 17 (Q): CB 33.085 33.085 32.142 0.943 RESID 18 (K): N 117.725 117.725 119.998 -2.273 RESID 18 (K): HA 3.990 3.990 4.342 -0.352 RESID 18 (K): C 175.880 175.880 175.941 -0.061 RESID 18 (K): CA 58.852 58.852 57.021 1.831 RESID 18 (K): CB 32.822 32.822 33.269 -0.447 RESID 18 (K): H 8.398 8.398 8.653 -0.255 RESID 19 (S): N 111.541 111.541 114.433 -2.892 RESID 19 (S): HA 5.658 5.658 4.971 0.687 RESID 19 (S): C 173.294 173.294 173.244 0.050 RESID 19 (S): CA 56.604 56.604 57.517 -0.913 RESID 19 (S): CB 65.282 65.282 66.120 -0.838 RESID 19 (S): H 7.552 7.552 7.658 -0.106 RESID 20 (I): N 119.365 119.365 117.553 1.812 RESID 20 (I): HA 4.531 4.531 4.814 -0.283 RESID 20 (I): C 173.388 173.388 173.002 0.386 RESID 20 (I): CA 59.497 59.497 59.314 0.183 RESID 20 (I): CB 42.009 42.009 41.014 0.995 RESID 21 (Y): N 121.568 121.568 119.051 2.517 RESID 21 (Y): HA 5.524 5.524 5.525 -0.001 RESID 21 (Y): C 175.927 175.927 175.453 0.474 RESID 21 (Y): CA 57.257 57.257 57.345 -0.088 RESID 21 (Y): CB 39.701 39.701 40.160 -0.459 RESID 21 (Y): H 8.568 8.568 8.387 0.181 RESID 22 (W): N 125.691 125.691 126.497 -0.806 RESID 22 (W): HA 5.251 5.251 4.885 0.366 RESID 22 (W): C 174.787 174.787 175.640 -0.853 RESID 22 (W): CA 54.465 54.465 56.473 -2.008 RESID 22 (W): CB 35.215 35.215 32.332 2.883 RESID 22 (W): H 9.178 9.178 8.943 0.235 RESID 23 (R): N 123.824 123.824 123.770 0.054 RESID 23 (R): HA 5.406 5.406 5.123 0.283 RESID 23 (R): C 175.927 175.927 175.490 0.437 RESID 23 (R): CA 55.263 55.263 54.621 0.642 RESID 23 (R): CB 30.830 30.830 31.139 -0.309 RESID 24 (V): N 118.260 118.260 119.270 -1.010 RESID 24 (V): HA 4.718 4.718 4.579 0.139 RESID 24 (V): C 174.411 174.411 173.790 0.621 RESID 24 (V): CA 58.453 58.453 58.501 -0.048 RESID 24 (V): CB 36.137 36.137 35.956 0.181 RESID 25 (D): N 121.307 121.307 118.591 2.716 RESID 25 (D): HA 4.714 4.714 4.209 0.505 RESID 25 (D): C 176.915 176.915 177.518 -0.603 RESID 25 (D): CA 55.263 55.263 54.833 0.430 RESID 25 (D): CB 41.924 41.924 41.893 0.031 RESID 25 (D): H 8.344 8.344 8.230 0.114 RESID 26 (D): N 118.495 118.495 122.810 -4.315 RESID 26 (D): HA 4.380 4.380 4.322 0.058 RESID 26 (D): C 175.281 175.281 176.902 -1.621 RESID 26 (D): CA 55.516 55.516 56.797 -1.281 RESID 26 (D): CB 40.022 40.022 40.607 -0.585 RESID 26 (D): H 8.051 8.051 8.475 -0.424 RESID 27 (D): N 116.103 116.103 120.197 -4.094 RESID 27 (D): HA 4.742 4.742 4.520 0.222 RESID 27 (D): C 176.915 176.915 175.635 1.280 RESID 27 (D): CA 52.362 52.362 55.018 -2.656 RESID 27 (D): CB 40.072 40.072 41.722 -1.651 RESID 27 (D): H 7.938 7.938 7.948 -0.010 RESID 28 (A): N 124.052 124.052 121.820 2.232 RESID 28 (A): HA 4.417 4.417 4.339 0.078 RESID 28 (A): C 177.373 177.373 176.992 0.381 RESID 28 (A): CA 53.403 53.403 52.944 0.459 RESID 28 (A): CB 19.372 19.372 19.348 0.024 RESID 28 (A): H 7.744 7.744 7.244 0.500 RESID 29 (T): N 110.406 110.406 112.796 -2.390 RESID 29 (T): HA 4.930 4.930 4.558 0.372 RESID 29 (T): C 177.067 177.067 175.598 1.469 RESID 29 (T): CA 59.178 59.178 59.081 0.097 RESID 29 (T): CB 73.462 73.462 72.084 1.378 RESID 30 (V): N 119.256 119.256 120.870 -1.614 RESID 30 (V): HA 3.444 3.444 3.682 -0.238 RESID 30 (V): C 177.185 177.185 177.499 -0.314 RESID 30 (V): CA 67.625 67.625 66.701 0.924 RESID 30 (V): CB 32.074 32.074 31.612 0.462 RESID 31 (G): N 107.468 107.468 106.680 0.788 RESID 31 (G): C 175.422 175.422 175.350 0.072 RESID 31 (G): CA 48.664 48.664 47.241 1.423 RESID 31 (G): H 9.272 9.272 8.217 1.055 RESID 32 (D): N 120.430 120.430 122.363 -1.933 RESID 32 (D): HA 4.413 4.413 4.465 -0.052 RESID 32 (D): C 179.301 179.301 178.543 0.758 RESID 32 (D): CA 57.692 57.692 56.907 0.785 RESID 32 (D): CB 41.204 41.204 40.947 0.257 RESID 32 (D): H 7.459 7.459 7.802 -0.343 RESID 33 (V): N 121.415 121.415 120.535 0.880 RESID 33 (V): HA 3.774 3.774 3.752 0.022 RESID 33 (V): C 178.067 178.067 178.011 0.056 RESID 33 (V): CA 66.792 66.792 66.903 -0.112 RESID 33 (V): CB 31.618 31.618 31.782 -0.164 RESID 34 (L): N 118.789 118.789 117.403 1.386 RESID 34 (L): HA 3.990 3.990 4.025 -0.035 RESID 34 (L): C 178.878 178.878 178.653 0.225 RESID 34 (L): CA 58.381 58.381 58.176 0.205 RESID 34 (L): CB 40.896 40.896 40.623 0.273 RESID 35 (R): N 118.530 118.530 120.409 -1.879 RESID 35 (R): HA 3.863 3.863 3.959 -0.096 RESID 35 (R): C 180.276 180.276 178.629 1.647 RESID 35 (R): CA 60.258 60.258 58.499 1.759 RESID 35 (R): CB 30.798 30.798 29.492 1.306 RESID 36 (S): N 117.304 117.304 115.442 1.862 RESID 36 (S): HA 4.392 4.392 4.426 -0.034 RESID 36 (S): C 177.009 177.009 176.571 0.438 RESID 36 (S): CA 62.477 62.477 62.018 0.459 RESID 36 (S): CB 63.051 63.051 63.423 -0.372 RESID 36 (S): H 8.312 8.312 8.124 0.188 RESID 37 (L): N 124.397 124.397 121.933 2.464 RESID 37 (L): HA 4.226 4.226 4.171 0.055 RESID 37 (L): C 178.642 178.642 178.708 -0.066 RESID 37 (L): CA 58.453 58.453 57.772 0.681 RESID 37 (L): CB 42.606 42.606 41.275 1.331 RESID 38 (E): N 116.114 116.114 118.598 -2.484 RESID 38 (E): HA 3.721 3.721 4.366 -0.645 RESID 38 (E): C 176.950 176.950 177.907 -0.957 RESID 38 (E): CA 61.020 61.020 58.426 2.594 RESID 38 (E): CB 29.735 29.735 28.530 1.205 RESID 38 (E): H 7.766 7.766 7.776 -0.010 RESID 39 (A): N 117.203 117.203 121.464 -4.261 RESID 39 (A): HA 4.217 4.217 4.164 0.053 RESID 39 (A): C 178.901 178.901 178.958 -0.057 RESID 39 (A): CA 53.403 53.403 54.464 -1.061 RESID 39 (A): CB 18.828 18.828 18.445 0.383 RESID 39 (A): H 7.402 7.402 7.736 -0.334 RESID 40 (E): N 117.510 117.510 117.329 0.181 RESID 40 (E): HA 4.124 4.124 4.228 -0.104 RESID 40 (E): C 176.386 176.386 176.826 -0.440 RESID 40 (E): CA 57.402 57.402 57.287 0.115 RESID 40 (E): CB 31.003 31.003 30.498 0.505 RESID 40 (E): H 7.897 7.897 7.732 0.165 RESID 41 (Y): N 116.741 116.741 120.179 -3.438 RESID 41 (Y): HA 4.645 4.645 4.512 0.133 RESID 41 (Y): C 175.457 175.457 176.688 -1.231 RESID 41 (Y): CA 56.423 56.423 57.976 -1.553 RESID 41 (Y): CB 38.479 38.479 38.117 0.362 RESID 41 (Y): H 7.835 7.835 8.253 -0.418 RESID 42 (D): N 126.302 126.302 126.608 -0.306 RESID 42 (D): HA 4.417 4.417 4.419 -0.002 RESID 42 (D): C 179.254 179.254 178.079 1.175 RESID 42 (D): CA 57.366 57.366 58.003 -0.637 RESID 42 (D): CB 40.246 40.246 40.936 -0.690 RESID 42 (D): H 8.762 8.762 8.785 -0.023 RESID 43 (G): N 104.595 104.595 106.777 -2.182 RESID 43 (G): C 173.988 173.988 174.714 -0.726 RESID 43 (G): CA 46.163 46.163 45.952 0.211 RESID 43 (G): H 9.069 9.069 8.694 0.375 RESID 44 (L): N 115.649 115.649 119.580 -3.931 RESID 44 (L): HA 4.322 4.322 4.313 0.009 RESID 44 (L): C 176.456 176.456 176.016 0.440 RESID 44 (L): CA 53.890 53.890 53.222 0.668 RESID 44 (L): CB 41.668 41.668 42.392 -0.724 RESID 45 (A): N 124.270 124.270 122.348 1.922 RESID 45 (A): HA 3.929 3.929 4.205 -0.276 RESID 45 (A): C 179.042 179.042 178.227 0.815 RESID 45 (A): CA 54.418 54.418 53.671 0.747 RESID 45 (A): CB 17.958 17.958 18.758 -0.800 RESID 45 (A): H 7.330 7.330 7.338 -0.008 RESID 46 (G): N 111.754 111.754 112.218 -0.464 RESID 46 (G): C 174.446 174.446 175.707 -1.261 RESID 46 (G): CA 46.018 46.018 46.160 -0.142 RESID 46 (G): H 8.393 8.393 8.550 -0.157 RESID 47 (R): N 116.125 116.125 120.985 -4.860 RESID 47 (R): HA 4.470 4.470 4.374 0.096 RESID 47 (R): C 175.398 175.398 176.211 -0.813 RESID 47 (R): CA 56.061 56.061 57.747 -1.686 RESID 47 (R): CB 31.618 31.618 30.313 1.305 RESID 48 (L): N 117.031 117.031 112.098 4.933 RESID 48 (L): HA 4.694 4.694 4.939 -0.245 RESID 48 (L): C 176.491 176.491 174.684 1.807 RESID 48 (L): CA 56.051 56.051 53.816 2.235 RESID 48 (L): CB 43.263 43.263 43.578 -0.315 RESID 49 (I): N 118.516 118.516 119.498 -0.982 RESID 49 (I): HA 4.694 4.694 4.737 -0.043 RESID 49 (I): C 176.092 176.092 173.807 2.285 RESID 49 (I): CA 59.214 59.214 60.494 -1.280 RESID 49 (I): CB 41.469 41.469 41.575 -0.106 RESID 50 (E): N 127.173 127.173 127.206 -0.033 RESID 50 (E): HA 4.498 4.498 4.703 -0.205 RESID 50 (E): C 175.116 175.116 175.561 -0.445 RESID 50 (E): CA 56.169 56.169 54.792 1.377 RESID 50 (E): CB 34.051 34.051 32.293 1.758 RESID 50 (E): H 9.208 9.208 8.481 0.727 RESID 51 (D): N 129.393 129.393 127.949 1.444 RESID 51 (D): HA 4.294 4.294 4.357 -0.063 RESID 51 (D): C 175.986 175.986 176.051 -0.065 RESID 51 (D): CA 55.480 55.480 54.736 0.744 RESID 51 (D): CB 39.612 39.612 40.534 -0.922 RESID 51 (D): H 9.539 9.539 9.053 0.485 RESID 52 (G): N 102.951 102.951 102.801 0.150 RESID 52 (G): C 172.377 172.377 174.190 -1.813 RESID 52 (G): CA 45.800 45.800 45.297 0.503 RESID 52 (G): H 8.255 8.255 8.448 -0.193 RESID 53 (E): N 119.826 119.826 119.425 0.401 RESID 53 (E): HA 4.791 4.791 4.711 0.080 RESID 53 (E): C 174.634 174.634 177.186 -2.552 RESID 53 (E): CA 53.522 53.522 54.923 -1.401 RESID 53 (E): CB 33.433 33.433 31.551 1.882 RESID 53 (E): H 7.542 7.542 7.680 -0.138 RESID 54 (V): N 122.950 122.950 113.000 9.950 RESID 54 (V): HA 3.827 3.827 4.038 -0.211 RESID 54 (V): C 177.173 177.173 176.017 1.156 RESID 54 (V): CA 64.435 64.435 64.060 0.375 RESID 54 (V): CB 31.344 31.344 32.543 -1.199 RESID 55 (K): N 101.377 101.377 115.457 -14.080 RESID 55 (K): HA 4.108 4.108 4.439 -0.331 RESID 55 (K): C 173.830 173.830 173.900 -0.070 RESID 55 (K): CA 55.180 55.180 55.898 -0.718 RESID 55 (K): CB 33.343 33.343 33.436 -0.093 RESID 55 (K): H 8.510 8.510 7.698 0.812 RESID 56 (P): HA 4.061 4.061 4.614 -0.553 RESID 56 (P): C 176.656 176.656 177.117 -0.461 RESID 56 (P): CA 64.652 64.652 64.132 0.520 RESID 56 (P): CB 31.622 31.622 31.771 -0.149 RESID 57 (H): N 113.983 113.983 114.088 -0.105 RESID 57 (H): HA 4.136 4.136 4.064 0.072 RESID 57 (H): C 174.364 174.364 174.947 -0.583 RESID 57 (H): CA 58.321 58.321 57.433 0.888 RESID 57 (H): CB 27.884 27.884 28.552 -0.668 RESID 57 (H): H 8.291 8.291 8.732 -0.441 RESID 58 (V): N 122.302 122.302 120.717 1.585 RESID 58 (V): HA 4.132 4.132 3.956 0.176 RESID 58 (V): C 175.351 175.351 174.794 0.557 RESID 58 (V): CA 63.383 63.383 63.393 -0.010 RESID 58 (V): CB 31.882 31.882 32.554 -0.672 RESID 59 (N): N 126.310 126.310 128.430 -2.120 RESID 59 (N): HA 5.190 5.190 4.821 0.369 RESID 59 (N): C 173.588 173.588 173.811 -0.223 RESID 59 (N): CA 51.879 51.879 52.409 -0.530 RESID 59 (N): CB 40.784 40.784 39.125 1.659 RESID 60 (V): N 124.311 124.311 119.062 5.249 RESID 60 (V): HA 5.247 5.247 5.072 0.174 RESID 60 (V): C 174.893 174.893 174.426 0.467 RESID 60 (V): CA 60.701 60.701 60.580 0.121 RESID 60 (V): CB 33.570 33.570 34.145 -0.575 RESID 61 (L): N 126.125 126.125 124.254 1.871 RESID 61 (L): HA 5.247 5.247 5.125 0.122 RESID 61 (L): C 175.868 175.868 175.754 0.114 RESID 61 (L): CA 52.906 52.906 53.777 -0.871 RESID 61 (L): CB 44.458 44.458 46.675 -2.217 RESID 62 (K): N 121.151 121.151 119.935 1.216 RESID 62 (K): HA 4.877 4.877 4.482 0.395 RESID 62 (K): C 176.139 176.139 175.896 0.243 RESID 62 (K): CA 54.719 54.719 56.342 -1.623 RESID 62 (K): CB 34.653 34.653 33.749 0.904 RESID 62 (K): H 9.120 9.120 8.390 0.730 RESID 63 (N): N 128.748 128.748 126.999 1.749 RESID 63 (N): HA 4.494 4.494 4.393 0.101 RESID 63 (N): C 175.492 175.492 175.523 -0.031 RESID 63 (N): CA 54.501 54.501 54.675 -0.174 RESID 63 (N): CB 37.234 37.234 37.934 -0.700 RESID 64 (G): N 101.502 101.502 104.288 -2.786 RESID 64 (G): C 173.106 173.106 173.640 -0.534 RESID 64 (G): CA 45.764 45.764 45.216 0.548 RESID 64 (G): H 8.052 8.052 8.576 -0.524 RESID 65 (R): N 121.729 121.729 122.758 -1.029 RESID 65 (R): HA 4.689 4.689 4.393 0.296 RESID 65 (R): C 175.328 175.328 175.320 0.008 RESID 65 (R): CA 54.211 54.211 54.519 -0.308 RESID 65 (R): CB 32.167 32.167 31.115 1.052 RESID 66 (E): N 127.198 127.198 127.874 -0.676 RESID 66 (E): HA 4.409 4.409 4.323 0.086 RESID 66 (E): C 179.312 179.312 177.494 1.818 RESID 66 (E): CA 57.945 57.945 56.337 1.609 RESID 66 (E): CB 29.977 29.977 29.796 0.181 RESID 66 (E): H 9.505 9.505 8.886 0.619 RESID 67 (V): N 117.696 117.696 124.767 -7.071 RESID 67 (V): HA 4.095 4.095 3.962 0.133 RESID 67 (V): C 179.019 179.019 176.239 2.780 RESID 67 (V): CA 65.160 65.160 63.714 1.446 RESID 67 (V): CB 31.047 31.047 31.184 -0.137 RESID 68 (V): N 121.124 121.124 114.773 6.351 RESID 68 (V): HA 4.014 4.014 3.799 0.215 RESID 68 (V): C 176.104 176.104 176.688 -0.584 RESID 68 (V): CA 64.067 64.067 64.361 -0.294 RESID 68 (V): CB 30.867 30.867 31.321 -0.454 RESID 69 (H): N 117.992 117.992 118.837 -0.845 RESID 69 (H): HA 4.897 4.897 4.484 0.413 RESID 69 (H): C 175.034 175.034 175.398 -0.364 RESID 69 (H): CA 55.734 55.734 57.697 -1.963 RESID 69 (H): CB 30.639 30.639 30.131 0.508 RESID 69 (H): H 7.347 7.347 7.673 -0.326 RESID 70 (L): N 123.360 123.360 113.451 9.909 RESID 70 (L): HA 4.742 4.742 4.670 0.072 RESID 70 (L): C 175.116 175.116 175.853 -0.737 RESID 70 (L): CA 53.631 53.631 52.764 0.867 RESID 70 (L): CB 39.893 39.893 43.918 -4.025 RESID 71 (D): N 120.898 120.898 121.498 -0.600 RESID 71 (D): HA 5.231 5.231 4.655 0.576 RESID 71 (D): C 176.809 176.809 175.828 0.981 RESID 71 (D): CA 53.051 53.051 55.089 -2.038 RESID 71 (D): CB 42.738 42.738 40.624 2.114 RESID 71 (D): H 7.776 7.776 8.369 -0.593 RESID 72 (G): N 107.726 107.726 110.569 -2.843 RESID 72 (G): C 178.008 178.008 175.406 2.602 RESID 72 (G): CA 46.547 46.547 46.245 0.303 RESID 72 (G): H 8.044 8.044 8.466 -0.422 RESID 73 (M): N 126.964 126.964 118.767 8.197 RESID 73 (M): HA 3.943 3.943 4.377 -0.434 RESID 73 (M): C 176.538 176.538 175.557 0.981 RESID 73 (M): CA 57.148 57.148 57.246 -0.098 RESID 73 (M): CB 33.100 33.100 32.817 0.283 RESID 73 (M): H 9.771 9.771 7.943 1.828 RESID 74 (A): N 118.820 118.820 118.012 0.808 RESID 74 (A): HA 4.433 4.433 4.464 -0.031 RESID 74 (A): C 176.198 176.198 176.543 -0.345 RESID 74 (A): CA 51.906 51.906 51.933 -0.027 RESID 74 (A): CB 18.429 18.429 18.758 -0.329 RESID 74 (A): H 7.615 7.615 7.791 -0.176 RESID 75 (T): N 116.102 116.102 115.597 0.505 RESID 75 (T): HA 3.924 3.924 4.248 -0.324 RESID 75 (T): C 172.789 172.789 175.138 -2.349 RESID 75 (T): CA 65.591 65.591 63.527 2.064 RESID 75 (T): CB 69.653 69.653 69.581 0.072 RESID 76 (A): N 100.620 100.620 121.794 -21.174 RESID 76 (A): HA 4.230 4.230 4.380 -0.150 RESID 76 (A): C 176.221 176.221 175.806 0.415 RESID 76 (A): CA 52.133 52.133 52.240 -0.107 RESID 76 (A): CB 19.946 19.946 19.239 0.707 RESID 76 (A): H 8.659 8.659 7.882 0.777 RESID 77 (L): N 120.277 120.277 122.253 -1.976 RESID 77 (L): HA 4.624 4.624 4.221 0.403 RESID 77 (L): C 173.435 173.435 175.570 -2.135 RESID 77 (L): CA 53.403 53.403 54.970 -1.567 RESID 77 (L): CB 46.685 46.685 41.928 4.757 RESID 78 (D): N 120.357 120.357 123.644 -3.287 RESID 78 (D): HA 5.043 5.043 4.979 0.064 RESID 78 (D): C 174.634 174.634 175.298 -0.664 RESID 78 (D): CA 52.979 52.979 53.002 -0.023 RESID 78 (D): CB 45.522 45.522 43.465 2.057 RESID 78 (D): H 8.944 8.944 8.058 0.886 RESID 79 (D): N 116.839 116.839 117.536 -0.697 RESID 79 (D): HA 4.323 4.323 4.354 -0.031 RESID 79 (D): C 177.655 177.655 177.478 0.177 RESID 79 (D): CA 56.459 56.459 54.921 1.538 RESID 79 (D): CB 42.309 42.309 40.895 1.414 RESID 79 (D): H 8.285 8.285 8.443 -0.158 RESID 80 (G): N 115.504 115.504 110.762 4.742 RESID 80 (G): C 174.893 174.893 174.631 0.262 RESID 80 (G): CA 45.111 45.111 45.782 -0.671 RESID 80 (G): H 9.336 9.336 8.604 0.732 RESID 81 (D): N 122.009 122.009 120.660 1.349 RESID 81 (D): HA 4.840 4.840 4.594 0.246 RESID 81 (D): C 174.082 174.082 174.772 -0.690 RESID 81 (D): CA 55.734 55.734 54.605 1.129 RESID 81 (D): CB 42.288 42.288 42.681 -0.393 RESID 81 (D): H 8.211 8.211 7.839 0.372 RESID 82 (A): N 119.417 119.417 122.025 -2.608 RESID 82 (A): HA 5.756 5.756 4.948 0.808 RESID 82 (A): C 177.890 177.890 176.431 1.459 RESID 82 (A): CA 49.353 49.353 51.365 -2.012 RESID 82 (A): CB 20.604 20.604 20.835 -0.231 RESID 82 (A): H 8.381 8.381 8.397 -0.016 RESID 83 (V): N 127.546 127.546 125.970 1.576 RESID 83 (V): HA 5.182 5.182 4.323 0.859 RESID 83 (V): C 174.987 174.987 175.295 -0.308 RESID 83 (V): CA 60.084 60.084 61.874 -1.790 RESID 83 (V): CB 33.574 33.574 31.987 1.587 RESID 84 (S): N 121.871 121.871 123.947 -2.076 RESID 84 (S): HA 5.373 5.373 5.133 0.240 RESID 84 (S): C 173.165 173.165 173.479 -0.314 RESID 84 (S): CA 56.967 56.967 58.233 -1.266 RESID 84 (S): CB 65.083 65.083 64.606 0.477 RESID 84 (S): H 8.877 8.877 8.622 0.255 RESID 85 (V): N 122.351 122.351 116.716 5.635 RESID 85 (V): HA 4.844 4.844 5.134 -0.290 RESID 85 (V): C 173.953 173.953 173.790 0.163 RESID 85 (V): CA 61.897 61.897 60.286 1.611 RESID 85 (V): CB 33.433 33.433 35.330 -1.897 RESID 86 (F): N 124.445 124.445 120.709 3.736 RESID 86 (F): HA 5.227 5.227 5.159 0.068 RESID 86 (F): C 173.500 173.500 173.441 0.059 RESID 86 (F): CA 54.164 54.164 54.458 -0.294 RESID 86 (F): CB 40.707 40.707 42.125 -1.418 RESID 86 (F): H 9.174 9.174 9.034 0.140 RESID 87 (P): HA 4.424 4.424 3.449 0.975 RESID 87 (P): CA 61.528 61.528 61.100 0.428 RESID 87 (P): CB 29.027 29.027 30.685 -1.658 RESID 88 (P): HA 4.533 4.533 4.483 0.050 RESID 88 (P): C 177.397 177.397 176.579 0.818 RESID 88 (P): CA 62.767 62.767 62.677 0.090 RESID 88 (P): CB 32.024 32.024 31.828 0.196 RESID 89 (V): N 122.083 122.083 119.348 2.735 RESID 89 (V): HA 4.002 4.002 4.372 -0.370 RESID 89 (V): C 176.198 176.198 175.813 0.385 RESID 89 (V): CA 62.544 62.544 60.077 2.467 RESID 89 (V): CB 32.544 32.544 32.735 -0.191 RESID 90 (A): N 127.234 127.234 127.510 -0.276 RESID 90 (A): HA 4.331 4.331 4.317 0.014 RESID 90 (A): C 177.878 177.878 177.938 -0.060 RESID 90 (A): CA 52.508 52.508 52.099 0.409 RESID 90 (A): CB 19.263 19.263 17.885 1.378 RESID 90 (A): H 8.332 8.332 8.504 -0.172 RESID 91 (G): N 109.104 109.104 110.825 -1.721 RESID 91 (G): C 173.694 173.694 174.635 -0.941 RESID 91 (G): CA 45.220 45.220 45.222 -0.002 RESID 91 (G): H 8.267 8.267 8.543 -0.276 N HA C CA CB H RESID -10 (R): 0.073 0.171 1.019 -0.778 1.420 ----- RESID -9 (D): 0.357 -0.327 0.219 0.435 -0.409 -0.475 RESID -8 (Y): -0.464 0.164 0.536 0.655 2.242 -0.362 RESID -7 (K): 2.757 -0.288 2.029 1.833 -1.052 0.162 RESID -6 (D): 1.806 ----- ----- ----- ----- -0.071 RESID -3 (D): ----- -0.409 0.023 -0.598 -0.022 ----- RESID -2 (K): -0.519 -0.043 0.467 -0.166 -0.111 -0.407 RESID -1 (G): 0.682 ----- -0.036 -0.145 ----- -0.285 RESID 0 (V): -0.849 0.673 -0.824 -0.299 3.057 0.774 RESID 1 (M): -0.886 -0.091 -1.746 -0.157 -0.054 0.675 RESID 2 (E): 2.148 -0.315 -0.403 0.768 -0.241 0.765 RESID 3 (L): 0.430 0.281 0.442 -0.712 0.650 ----- RESID 4 (E): -0.422 -0.017 -1.798 -0.063 1.309 -0.127 RESID 5 (L): -0.138 0.427 -1.272 -0.872 1.250 ----- RESID 6 (R): -2.989 0.494 -0.326 -0.648 2.345 ----- RESID 7 (F): -4.089 0.380 0.778 0.379 1.407 0.255 RESID 8 (F): -2.764 -0.110 -1.341 0.489 2.227 -1.245 RESID 9 (A): ----- 0.063 ----- -0.718 0.568 ----- RESID 10 (T): ----- -0.078 -0.018 -0.910 0.042 ----- RESID 11 (F): -1.572 0.386 -0.149 -2.531 -0.779 -0.638 RESID 12 (R): 0.898 -0.385 0.291 -0.383 -0.937 ----- RESID 13 (E): 0.107 -0.217 -0.282 0.357 0.467 -0.394 RESID 14 (V): -2.203 -0.042 -0.031 0.067 0.512 ----- RESID 15 (V): 1.439 0.216 0.694 1.466 0.554 ----- RESID 16 (G): 0.438 ----- -0.598 -0.678 ----- 0.552 RESID 17 (Q): -2.490 -0.091 -1.133 0.040 0.943 ----- RESID 18 (K): -2.273 -0.352 -0.061 1.831 -0.447 -0.255 RESID 19 (S): -2.892 0.687 0.050 -0.913 -0.838 -0.106 RESID 20 (I): 1.812 -0.283 0.386 0.183 0.995 ----- RESID 21 (Y): 2.517 -0.001 0.474 -0.088 -0.459 0.181 RESID 22 (W): -0.806 0.366 -0.853 -2.008 2.883 0.235 RESID 23 (R): 0.054 0.283 0.437 0.642 -0.309 ----- RESID 24 (V): -1.010 0.139 0.621 -0.048 0.181 ----- RESID 25 (D): 2.716 0.505 -0.603 0.430 0.031 0.114 RESID 26 (D): -4.315 0.058 -1.621 -1.281 -0.585 -0.424 RESID 27 (D): -4.094 0.222 1.280 -2.656 -1.651 -0.010 RESID 28 (A): 2.232 0.078 0.381 0.459 0.024 0.500 RESID 29 (T): -2.390 0.372 1.469 0.097 1.378 ----- RESID 30 (V): -1.614 -0.238 -0.314 0.924 0.462 ----- RESID 31 (G): 0.788 ----- 0.072 1.423 ----- 1.055 RESID 32 (D): -1.933 -0.052 0.758 0.785 0.257 -0.343 RESID 33 (V): 0.880 0.022 0.056 -0.112 -0.164 ----- RESID 34 (L): 1.386 -0.035 0.225 0.205 0.273 ----- RESID 35 (R): -1.879 -0.096 1.647 1.759 1.306 ----- RESID 36 (S): 1.862 -0.034 0.438 0.459 -0.372 0.188 RESID 37 (L): 2.464 0.055 -0.066 0.681 1.331 ----- RESID 38 (E): -2.484 -0.645 -0.957 2.594 1.205 -0.010 RESID 39 (A): -4.261 0.053 -0.057 -1.061 0.383 -0.334 RESID 40 (E): 0.181 -0.104 -0.440 0.115 0.505 0.165 RESID 41 (Y): -3.438 0.133 -1.231 -1.553 0.362 -0.418 RESID 42 (D): -0.306 -0.002 1.175 -0.637 -0.690 -0.023 RESID 43 (G): -2.182 ----- -0.726 0.211 ----- 0.375 RESID 44 (L): -3.931 0.009 0.440 0.668 -0.724 ----- RESID 45 (A): 1.922 -0.276 0.815 0.747 -0.800 -0.008 RESID 46 (G): -0.464 ----- -1.261 -0.142 ----- -0.157 RESID 47 (R): -4.860 0.096 -0.813 -1.686 1.305 ----- RESID 48 (L): 4.933 -0.245 1.807 2.235 -0.315 ----- RESID 49 (I): -0.982 -0.043 2.285 -1.280 -0.106 ----- RESID 50 (E): -0.033 -0.205 -0.445 1.377 1.758 0.727 RESID 51 (D): 1.444 -0.063 -0.065 0.744 -0.922 0.485 RESID 52 (G): 0.150 ----- -1.813 0.503 ----- -0.193 RESID 53 (E): 0.401 0.080 -2.552 -1.401 1.882 -0.138 RESID 54 (V): 9.950 -0.211 1.156 0.375 -1.199 ----- RESID 55 (K): -14.080 -0.331 -0.070 -0.718 -0.093 0.812 RESID 56 (P): ----- -0.553 -0.461 0.520 -0.149 ----- RESID 57 (H): -0.105 0.072 -0.583 0.888 -0.668 -0.441 RESID 58 (V): 1.585 0.176 0.557 -0.010 -0.672 ----- RESID 59 (N): -2.120 0.369 -0.223 -0.530 1.659 ----- RESID 60 (V): 5.249 0.174 0.467 0.121 -0.575 ----- RESID 61 (L): 1.871 0.122 0.114 -0.871 -2.217 ----- RESID 62 (K): 1.216 0.395 0.243 -1.623 0.904 0.730 RESID 63 (N): 1.749 0.101 -0.031 -0.174 -0.700 ----- RESID 64 (G): -2.786 ----- -0.534 0.548 ----- -0.524 RESID 65 (R): -1.029 0.296 0.008 -0.308 1.052 ----- RESID 66 (E): -0.676 0.086 1.818 1.609 0.181 0.619 RESID 67 (V): -7.071 0.133 2.780 1.446 -0.137 ----- RESID 68 (V): 6.351 0.215 -0.584 -0.294 -0.454 ----- RESID 69 (H): -0.845 0.413 -0.364 -1.963 0.508 -0.326 RESID 70 (L): 9.909 0.072 -0.737 0.867 -4.025 ----- RESID 71 (D): -0.600 0.576 0.981 -2.038 2.114 -0.593 RESID 72 (G): -2.843 ----- 2.602 0.303 ----- -0.422 RESID 73 (M): 8.197 -0.434 0.981 -0.098 0.283 1.828 RESID 74 (A): 0.808 -0.031 -0.345 -0.027 -0.329 -0.176 RESID 75 (T): 0.505 -0.324 -2.349 2.064 0.072 ----- RESID 76 (A): -21.174 -0.150 0.415 -0.107 0.707 0.777 RESID 77 (L): -1.976 0.403 -2.135 -1.567 4.757 ----- RESID 78 (D): -3.287 0.064 -0.664 -0.023 2.057 0.886 RESID 79 (D): -0.697 -0.031 0.177 1.538 1.414 -0.158 RESID 80 (G): 4.742 ----- 0.262 -0.671 ----- 0.732 RESID 81 (D): 1.349 0.246 -0.690 1.129 -0.393 0.372 RESID 82 (A): -2.608 0.808 1.459 -2.012 -0.231 -0.016 RESID 83 (V): 1.576 0.859 -0.308 -1.790 1.587 ----- RESID 84 (S): -2.076 0.240 -0.314 -1.266 0.477 0.255 RESID 85 (V): 5.635 -0.290 0.163 1.611 -1.897 ----- RESID 86 (F): 3.736 0.068 0.059 -0.294 -1.418 0.140 RESID 87 (P): ----- 0.975 ----- 0.428 -1.658 ----- RESID 88 (P): ----- 0.050 0.818 0.090 0.196 ----- RESID 89 (V): 2.735 -0.370 0.385 2.467 -0.191 ----- RESID 90 (A): -0.276 0.014 -0.060 0.409 1.378 -0.172 RESID 91 (G): -1.721 ----- -0.941 -0.002 ----- -0.276 DATA CS_STAT_INFO N RMS: 3.932 ppm Count: 94 Average Difference: 0.292 +/- 3.942 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 110 Average Difference: -0.094 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 98 Average Difference: -0.014 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 100 Average Difference: -0.023 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 89 Average Difference: -0.291 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 94 Average Difference: -0.323 +/- 0.658 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.039 0.125 RESID -11 (G): CA 45.228 45.228 45.381 -0.153 RESID -10 (R): N 120.532 120.532 122.291 -1.759 RESID -10 (R): HA 4.299 4.299 4.302 -0.003 RESID -10 (R): C 175.927 175.927 177.140 -1.213 RESID -10 (R): CA 56.069 56.069 56.210 -0.141 RESID -10 (R): CB 30.844 30.844 30.331 0.513 RESID -9 (D): N 121.418 121.418 114.317 7.101 RESID -9 (D): HA 4.572 4.572 4.490 0.082 RESID -9 (D): C 175.763 175.763 176.114 -0.351 RESID -9 (D): CA 54.247 54.247 55.496 -1.249 RESID -9 (D): CB 41.136 41.136 39.428 1.708 RESID -9 (D): H 8.390 8.390 8.658 -0.268 RESID -8 (Y): N 120.455 120.455 116.420 4.035 RESID -8 (Y): HA 4.510 4.510 3.883 0.627 RESID -8 (Y): C 175.528 175.528 176.214 -0.686 RESID -8 (Y): CA 57.982 57.982 61.169 -3.187 RESID -8 (Y): CB 38.757 38.757 36.500 2.257 RESID -8 (Y): H 8.019 8.019 7.660 0.359 RESID -7 (K): N 123.104 123.104 120.738 2.366 RESID -7 (K): HA 4.266 4.266 4.175 0.091 RESID -7 (K): C 176.021 176.021 176.889 -0.868 RESID -7 (K): CA 56.096 56.096 57.807 -1.711 RESID -7 (K): CB 33.332 33.332 32.982 0.350 RESID -7 (K): H 8.163 8.163 8.389 -0.226 RESID -6 (D): N 121.396 121.396 117.382 4.014 RESID -6 (D): H 8.237 8.237 7.491 0.746 RESID -3 (D): HA 4.237 4.237 4.347 -0.110 RESID -3 (D): C 176.256 176.256 176.318 -0.062 RESID -3 (D): CA 54.309 54.309 54.155 0.154 RESID -3 (D): CB 41.158 41.158 41.747 -0.589 RESID -2 (K): N 121.971 121.971 123.704 -1.733 RESID -2 (K): HA 4.278 4.278 4.114 0.164 RESID -2 (K): C 177.138 177.138 177.325 -0.187 RESID -2 (K): CA 56.568 56.568 57.531 -0.963 RESID -2 (K): CB 33.057 33.057 32.623 0.434 RESID -2 (K): H 8.011 8.011 8.262 -0.251 RESID -1 (G): N 111.332 111.332 110.286 1.046 RESID -1 (G): C 174.094 174.094 173.282 0.812 RESID -1 (G): CA 45.474 45.474 45.732 -0.258 RESID -1 (G): H 8.542 8.542 8.522 0.020 RESID 0 (V): N 110.402 110.402 108.951 1.451 RESID 0 (V): HA 5.138 5.138 5.135 0.003 RESID 0 (V): C 173.353 173.353 173.211 0.142 RESID 0 (V): CA 60.193 60.193 59.121 1.072 RESID 0 (V): CB 72.951 72.951 71.777 1.174 RESID 0 (V): H 8.331 8.331 7.447 0.884 RESID 1 (M): N 118.897 118.897 116.436 2.461 RESID 1 (M): HA 4.813 4.813 5.293 -0.480 RESID 1 (M): C 172.295 172.295 174.023 -1.728 RESID 1 (M): CA 54.284 54.284 54.602 -0.318 RESID 1 (M): CB 35.591 35.591 37.034 -1.443 RESID 1 (M): H 9.373 9.373 8.974 0.399 RESID 2 (E): N 122.636 122.636 124.724 -2.088 RESID 2 (E): HA 5.256 5.256 5.032 0.224 RESID 2 (E): C 174.822 174.822 175.076 -0.254 RESID 2 (E): CA 55.480 55.480 55.457 0.023 RESID 2 (E): CB 32.756 32.756 31.779 0.977 RESID 2 (E): H 9.237 9.237 8.854 0.383 RESID 3 (L): N 125.615 125.615 126.077 -0.462 RESID 3 (L): HA 5.114 5.114 5.019 0.095 RESID 3 (L): C 175.434 175.434 175.427 0.007 RESID 3 (L): CA 52.689 52.689 53.266 -0.577 RESID 3 (L): CB 46.507 46.507 45.514 0.993 RESID 4 (E): N 122.713 122.713 124.563 -1.850 RESID 4 (E): HA 4.459 4.459 4.735 -0.276 RESID 4 (E): C 173.953 173.953 175.650 -1.697 RESID 4 (E): CA 54.465 54.465 54.845 -0.380 RESID 4 (E): CB 31.480 31.480 30.191 1.289 RESID 4 (E): H 8.428 8.428 8.427 0.001 RESID 5 (L): N 128.582 128.582 128.296 0.286 RESID 5 (L): HA 5.000 5.000 4.450 0.550 RESID 5 (L): C 174.869 174.869 176.044 -1.175 RESID 5 (L): CA 52.387 52.387 53.410 -1.023 RESID 5 (L): CB 42.675 42.675 41.396 1.279 RESID 6 (R): N 120.502 120.502 123.831 -3.329 RESID 6 (R): HA 4.909 4.909 4.298 0.611 RESID 6 (R): C 174.094 174.094 174.309 -0.215 RESID 6 (R): CA 53.958 53.958 55.050 -1.092 RESID 6 (R): CB 33.054 33.054 30.791 2.263 RESID 7 (F): N 118.205 118.205 121.907 -3.702 RESID 7 (F): HA 4.931 4.931 4.908 0.023 RESID 7 (F): C 175.175 175.175 174.781 0.394 RESID 7 (F): CA 57.185 57.185 56.893 0.292 RESID 7 (F): CB 42.438 42.438 41.176 1.262 RESID 7 (F): H 8.097 8.097 7.118 0.979 RESID 8 (F): N 117.421 117.421 119.813 -2.392 RESID 8 (F): HA 4.515 4.515 4.614 -0.099 RESID 8 (F): C 174.270 174.270 175.750 -1.480 RESID 8 (F): CA 57.211 57.211 56.932 0.279 RESID 8 (F): CB 43.500 43.500 41.312 2.188 RESID 8 (F): H 6.785 6.785 8.092 -1.307 RESID 9 (A): HA 4.049 4.049 3.982 0.067 RESID 9 (A): CA 53.403 53.403 54.481 -1.078 RESID 9 (A): CB 17.855 17.855 17.304 0.551 RESID 10 (T): HA 4.049 4.049 4.055 -0.006 RESID 10 (T): C 176.821 176.821 176.772 0.049 RESID 10 (T): CA 65.403 65.403 66.614 -1.211 RESID 10 (T): CB 68.798 68.798 68.743 0.055 RESID 11 (F): N 116.872 116.872 118.137 -1.265 RESID 11 (F): HA 4.681 4.681 4.272 0.409 RESID 11 (F): C 177.350 177.350 177.657 -0.307 RESID 11 (F): CA 56.351 56.351 58.777 -2.426 RESID 11 (F): CB 36.644 36.644 37.761 -1.117 RESID 11 (F): H 7.454 7.454 7.959 -0.505 RESID 12 (R): N 121.435 121.435 120.741 0.694 RESID 12 (R): HA 3.647 3.647 4.131 -0.484 RESID 12 (R): C 178.114 178.114 177.939 0.175 RESID 12 (R): CA 58.634 58.634 59.228 -0.595 RESID 12 (R): CB 29.291 29.291 30.199 -0.908 RESID 13 (E): N 118.241 118.241 118.236 0.005 RESID 13 (E): HA 3.910 3.910 4.154 -0.244 RESID 13 (E): C 178.360 178.360 178.910 -0.550 RESID 13 (E): CA 58.743 58.743 58.524 0.219 RESID 13 (E): CB 29.027 29.027 28.617 0.410 RESID 13 (E): H 7.312 7.312 7.766 -0.454 RESID 14 (V): N 116.891 116.891 119.245 -2.354 RESID 14 (V): HA 3.666 3.666 3.805 -0.139 RESID 14 (V): C 177.255 177.255 177.424 -0.169 RESID 14 (V): CA 65.337 65.337 65.283 0.054 RESID 14 (V): CB 32.309 32.309 31.491 0.818 RESID 15 (V): N 116.993 116.993 117.037 -0.044 RESID 15 (V): HA 3.241 3.241 3.371 -0.130 RESID 15 (V): C 177.067 177.067 176.827 0.240 RESID 15 (V): CA 64.321 64.321 63.370 0.952 RESID 15 (V): CB 31.958 31.958 31.535 0.423 RESID 16 (G): N 107.110 107.110 107.224 -0.114 RESID 16 (G): C 173.459 173.459 173.558 -0.099 RESID 16 (G): CA 44.966 44.966 45.540 -0.574 RESID 16 (G): H 8.054 8.054 7.818 0.236 RESID 17 (Q): N 114.225 114.225 116.701 -2.476 RESID 17 (Q): HA 4.542 4.542 4.661 -0.119 RESID 17 (Q): C 173.435 173.435 174.253 -0.818 RESID 17 (Q): CA 53.885 53.885 54.084 -0.199 RESID 17 (Q): CB 33.085 33.085 32.475 0.610 RESID 18 (K): N 117.725 117.725 118.701 -0.976 RESID 18 (K): HA 3.990 3.990 4.255 -0.265 RESID 18 (K): C 175.880 175.880 175.179 0.701 RESID 18 (K): CA 58.852 58.852 56.449 2.403 RESID 18 (K): CB 32.822 32.822 33.318 -0.496 RESID 18 (K): H 8.398 8.398 8.469 -0.071 RESID 19 (S): N 111.541 111.541 113.034 -1.493 RESID 19 (S): HA 5.658 5.658 4.890 0.768 RESID 19 (S): C 173.294 173.294 173.255 0.039 RESID 19 (S): CA 56.604 56.604 57.109 -0.505 RESID 19 (S): CB 65.282 65.282 65.988 -0.706 RESID 19 (S): H 7.552 7.552 7.460 0.092 RESID 20 (I): N 119.365 119.365 117.175 2.190 RESID 20 (I): HA 4.531 4.531 4.610 -0.079 RESID 20 (I): C 173.388 173.388 173.413 -0.025 RESID 20 (I): CA 59.497 59.497 58.518 0.979 RESID 20 (I): CB 42.009 42.009 40.941 1.068 RESID 21 (Y): N 121.568 121.568 118.981 2.587 RESID 21 (Y): HA 5.524 5.524 5.478 0.046 RESID 21 (Y): C 175.927 175.927 175.904 0.023 RESID 21 (Y): CA 57.257 57.257 56.629 0.628 RESID 21 (Y): CB 39.701 39.701 39.619 0.082 RESID 21 (Y): H 8.568 8.568 8.362 0.206 RESID 22 (W): N 125.691 125.691 125.987 -0.296 RESID 22 (W): HA 5.251 5.251 4.944 0.307 RESID 22 (W): C 174.787 174.787 175.237 -0.450 RESID 22 (W): CA 54.465 54.465 55.811 -1.346 RESID 22 (W): CB 35.215 35.215 32.045 3.170 RESID 22 (W): H 9.178 9.178 8.988 0.190 RESID 23 (R): N 123.824 123.824 121.428 2.396 RESID 23 (R): HA 5.406 5.406 5.202 0.204 RESID 23 (R): C 175.927 175.927 174.812 1.115 RESID 23 (R): CA 55.263 55.263 55.978 -0.715 RESID 23 (R): CB 30.830 30.830 31.672 -0.842 RESID 24 (V): N 118.260 118.260 119.932 -1.672 RESID 24 (V): HA 4.718 4.718 4.751 -0.033 RESID 24 (V): C 174.411 174.411 174.612 -0.201 RESID 24 (V): CA 58.453 58.453 59.387 -0.934 RESID 24 (V): CB 36.137 36.137 35.427 0.710 RESID 25 (D): N 121.307 121.307 119.150 2.157 RESID 25 (D): HA 4.714 4.714 4.698 0.016 RESID 25 (D): C 176.915 176.915 177.425 -0.510 RESID 25 (D): CA 55.263 55.263 54.590 0.673 RESID 25 (D): CB 41.924 41.924 41.813 0.111 RESID 25 (D): H 8.344 8.344 8.312 0.032 RESID 26 (D): N 118.495 118.495 118.510 -0.015 RESID 26 (D): HA 4.380 4.380 4.466 -0.086 RESID 26 (D): C 175.281 175.281 176.258 -0.977 RESID 26 (D): CA 55.516 55.516 55.788 -0.272 RESID 26 (D): CB 40.022 40.022 40.533 -0.512 RESID 26 (D): H 8.051 8.051 8.641 -0.590 RESID 27 (D): N 116.103 116.103 119.905 -3.802 RESID 27 (D): HA 4.742 4.742 4.677 0.065 RESID 27 (D): C 176.915 176.915 175.831 1.084 RESID 27 (D): CA 52.362 52.362 55.087 -2.725 RESID 27 (D): CB 40.072 40.072 41.401 -1.329 RESID 27 (D): H 7.938 7.938 7.883 0.055 RESID 28 (A): N 124.052 124.052 121.944 2.108 RESID 28 (A): HA 4.417 4.417 4.311 0.106 RESID 28 (A): C 177.373 177.373 176.781 0.592 RESID 28 (A): CA 53.403 53.403 52.390 1.013 RESID 28 (A): CB 19.372 19.372 19.741 -0.369 RESID 28 (A): H 7.744 7.744 7.460 0.284 RESID 29 (T): N 110.406 110.406 111.048 -0.642 RESID 29 (T): HA 4.930 4.930 4.601 0.329 RESID 29 (T): C 177.067 177.067 175.763 1.304 RESID 29 (T): CA 59.178 59.178 59.820 -0.642 RESID 29 (T): CB 73.462 73.462 71.499 1.963 RESID 30 (V): N 119.256 119.256 121.597 -2.341 RESID 30 (V): HA 3.444 3.444 3.685 -0.241 RESID 30 (V): C 177.185 177.185 178.101 -0.916 RESID 30 (V): CA 67.625 67.625 66.678 0.947 RESID 30 (V): CB 32.074 32.074 31.221 0.853 RESID 31 (G): N 107.468 107.468 106.625 0.843 RESID 31 (G): C 175.422 175.422 175.487 -0.065 RESID 31 (G): CA 48.664 48.664 47.184 1.480 RESID 31 (G): H 9.272 9.272 8.554 0.718 RESID 32 (D): N 120.430 120.430 123.389 -2.959 RESID 32 (D): HA 4.413 4.413 4.487 -0.074 RESID 32 (D): C 179.301 179.301 178.715 0.586 RESID 32 (D): CA 57.692 57.692 57.532 0.160 RESID 32 (D): CB 41.204 41.204 40.633 0.571 RESID 32 (D): H 7.459 7.459 7.735 -0.276 RESID 33 (V): N 121.415 121.415 120.071 1.344 RESID 33 (V): HA 3.774 3.774 3.838 -0.064 RESID 33 (V): C 178.067 178.067 177.745 0.322 RESID 33 (V): CA 66.792 66.792 66.728 0.064 RESID 33 (V): CB 31.618 31.618 31.755 -0.137 RESID 34 (L): N 118.789 118.789 117.505 1.284 RESID 34 (L): HA 3.990 3.990 4.036 -0.046 RESID 34 (L): C 178.878 178.878 178.669 0.209 RESID 34 (L): CA 58.381 58.381 58.039 0.342 RESID 34 (L): CB 40.896 40.896 40.631 0.265 RESID 35 (R): N 118.530 118.530 120.037 -1.507 RESID 35 (R): HA 3.863 3.863 3.939 -0.076 RESID 35 (R): C 180.276 180.276 178.673 1.603 RESID 35 (R): CA 60.258 60.258 58.668 1.590 RESID 35 (R): CB 30.798 30.798 29.489 1.309 RESID 36 (S): N 117.304 117.304 114.056 3.248 RESID 36 (S): HA 4.392 4.392 4.477 -0.085 RESID 36 (S): C 177.009 177.009 176.715 0.294 RESID 36 (S): CA 62.477 62.477 60.391 2.086 RESID 36 (S): CB 63.051 63.051 63.003 0.048 RESID 36 (S): H 8.312 8.312 7.710 0.602 RESID 37 (L): N 124.397 124.397 122.275 2.122 RESID 37 (L): HA 4.226 4.226 4.279 -0.053 RESID 37 (L): C 178.642 178.642 178.789 -0.147 RESID 37 (L): CA 58.453 58.453 57.826 0.627 RESID 37 (L): CB 42.606 42.606 41.303 1.303 RESID 38 (E): N 116.114 116.114 117.793 -1.679 RESID 38 (E): HA 3.721 3.721 4.374 -0.653 RESID 38 (E): C 176.950 176.950 178.046 -1.096 RESID 38 (E): CA 61.020 61.020 58.566 2.454 RESID 38 (E): CB 29.735 29.735 28.999 0.736 RESID 38 (E): H 7.766 7.766 7.851 -0.085 RESID 39 (A): N 117.203 117.203 121.640 -4.437 RESID 39 (A): HA 4.217 4.217 4.153 0.064 RESID 39 (A): C 178.901 178.901 179.118 -0.217 RESID 39 (A): CA 53.403 53.403 54.113 -0.710 RESID 39 (A): CB 18.828 18.828 18.683 0.145 RESID 39 (A): H 7.402 7.402 7.353 0.049 RESID 40 (E): N 117.510 117.510 117.592 -0.082 RESID 40 (E): HA 4.124 4.124 4.240 -0.116 RESID 40 (E): C 176.386 176.386 177.092 -0.706 RESID 40 (E): CA 57.402 57.402 57.483 -0.081 RESID 40 (E): CB 31.003 31.003 30.748 0.255 RESID 40 (E): H 7.897 7.897 7.815 0.082 RESID 41 (Y): N 116.741 116.741 119.650 -2.909 RESID 41 (Y): HA 4.645 4.645 4.519 0.126 RESID 41 (Y): C 175.457 175.457 176.578 -1.121 RESID 41 (Y): CA 56.423 56.423 57.912 -1.489 RESID 41 (Y): CB 38.479 38.479 38.644 -0.165 RESID 41 (Y): H 7.835 7.835 8.339 -0.504 RESID 42 (D): N 126.302 126.302 126.212 0.090 RESID 42 (D): HA 4.417 4.417 4.470 -0.053 RESID 42 (D): C 179.254 179.254 177.815 1.439 RESID 42 (D): CA 57.366 57.366 57.390 -0.024 RESID 42 (D): CB 40.246 40.246 41.101 -0.855 RESID 42 (D): H 8.762 8.762 8.856 -0.094 RESID 43 (G): N 104.595 104.595 106.984 -2.389 RESID 43 (G): C 173.988 173.988 174.562 -0.574 RESID 43 (G): CA 46.163 46.163 45.652 0.511 RESID 43 (G): H 9.069 9.069 8.676 0.393 RESID 44 (L): N 115.649 115.649 119.835 -4.186 RESID 44 (L): HA 4.322 4.322 4.374 -0.052 RESID 44 (L): C 176.456 176.456 175.796 0.660 RESID 44 (L): CA 53.890 53.890 53.092 0.798 RESID 44 (L): CB 41.668 41.668 42.173 -0.505 RESID 45 (A): N 124.270 124.270 122.245 2.025 RESID 45 (A): HA 3.929 3.929 4.194 -0.265 RESID 45 (A): C 179.042 179.042 177.824 1.218 RESID 45 (A): CA 54.418 54.418 53.277 1.141 RESID 45 (A): CB 17.958 17.958 18.339 -0.381 RESID 45 (A): H 7.330 7.330 7.121 0.209 RESID 46 (G): N 111.754 111.754 113.418 -1.664 RESID 46 (G): C 174.446 174.446 175.170 -0.724 RESID 46 (G): CA 46.018 46.018 46.261 -0.243 RESID 46 (G): H 8.393 8.393 8.551 -0.158 RESID 47 (R): N 116.125 116.125 117.847 -1.722 RESID 47 (R): HA 4.470 4.470 4.541 -0.071 RESID 47 (R): C 175.398 175.398 175.866 -0.468 RESID 47 (R): CA 56.061 56.061 56.822 -0.761 RESID 47 (R): CB 31.618 31.618 30.840 0.778 RESID 48 (L): N 117.031 117.031 113.996 3.035 RESID 48 (L): HA 4.694 4.694 4.894 -0.200 RESID 48 (L): C 176.491 176.491 174.646 1.845 RESID 48 (L): CA 56.051 56.051 54.473 1.578 RESID 48 (L): CB 43.263 43.263 43.198 0.065 RESID 49 (I): N 118.516 118.516 119.117 -0.601 RESID 49 (I): HA 4.694 4.694 4.751 -0.057 RESID 49 (I): C 176.092 176.092 173.668 2.424 RESID 49 (I): CA 59.214 59.214 60.164 -0.950 RESID 49 (I): CB 41.469 41.469 41.381 0.088 RESID 50 (E): N 127.173 127.173 125.521 1.652 RESID 50 (E): HA 4.498 4.498 4.626 -0.128 RESID 50 (E): C 175.116 175.116 175.177 -0.061 RESID 50 (E): CA 56.169 56.169 55.686 0.483 RESID 50 (E): CB 34.051 34.051 33.592 0.459 RESID 50 (E): H 9.208 9.208 8.421 0.787 RESID 51 (D): N 129.393 129.393 127.001 2.392 RESID 51 (D): HA 4.294 4.294 4.372 -0.078 RESID 51 (D): C 175.986 175.986 175.468 0.518 RESID 51 (D): CA 55.480 55.480 55.319 0.161 RESID 51 (D): CB 39.612 39.612 40.385 -0.773 RESID 51 (D): H 9.539 9.539 8.896 0.643 RESID 52 (G): N 102.951 102.951 102.676 0.275 RESID 52 (G): C 172.377 172.377 174.245 -1.868 RESID 52 (G): CA 45.800 45.800 45.325 0.475 RESID 52 (G): H 8.255 8.255 8.393 -0.138 RESID 53 (E): N 119.826 119.826 119.422 0.404 RESID 53 (E): HA 4.791 4.791 4.660 0.131 RESID 53 (E): C 174.634 174.634 177.281 -2.647 RESID 53 (E): CA 53.522 53.522 54.984 -1.462 RESID 53 (E): CB 33.433 33.433 31.212 2.221 RESID 53 (E): H 7.542 7.542 7.538 0.004 RESID 54 (V): N 122.950 122.950 113.188 9.762 RESID 54 (V): HA 3.827 3.827 3.998 -0.171 RESID 54 (V): C 177.173 177.173 175.920 1.253 RESID 54 (V): CA 64.435 64.435 64.171 0.264 RESID 54 (V): CB 31.344 31.344 32.504 -1.160 RESID 55 (K): N 101.377 101.377 115.453 -14.076 RESID 55 (K): HA 4.108 4.108 4.438 -0.330 RESID 55 (K): C 173.830 173.830 173.844 -0.014 RESID 55 (K): CA 55.180 55.180 55.947 -0.767 RESID 55 (K): CB 33.343 33.343 33.218 0.125 RESID 55 (K): H 8.510 8.510 7.857 0.653 RESID 56 (P): HA 4.061 4.061 4.537 -0.476 RESID 56 (P): C 176.656 176.656 176.990 -0.334 RESID 56 (P): CA 64.652 64.652 64.006 0.646 RESID 56 (P): CB 31.622 31.622 32.161 -0.539 RESID 57 (H): N 113.983 113.983 115.527 -1.544 RESID 57 (H): HA 4.136 4.136 4.180 -0.044 RESID 57 (H): C 174.364 174.364 175.152 -0.788 RESID 57 (H): CA 58.321 58.321 57.372 0.949 RESID 57 (H): CB 27.884 27.884 28.880 -0.996 RESID 57 (H): H 8.291 8.291 8.675 -0.384 RESID 58 (V): N 122.302 122.302 121.161 1.141 RESID 58 (V): HA 4.132 4.132 4.035 0.097 RESID 58 (V): C 175.351 175.351 174.620 0.731 RESID 58 (V): CA 63.383 63.383 62.807 0.576 RESID 58 (V): CB 31.882 31.882 32.740 -0.858 RESID 59 (N): N 126.310 126.310 128.034 -1.724 RESID 59 (N): HA 5.190 5.190 4.821 0.369 RESID 59 (N): C 173.588 173.588 173.621 -0.033 RESID 59 (N): CA 51.879 51.879 52.744 -0.865 RESID 59 (N): CB 40.784 40.784 39.204 1.580 RESID 60 (V): N 124.311 124.311 119.734 4.577 RESID 60 (V): HA 5.247 5.247 4.902 0.345 RESID 60 (V): C 174.893 174.893 174.176 0.717 RESID 60 (V): CA 60.701 60.701 60.320 0.381 RESID 60 (V): CB 33.570 33.570 33.567 0.003 RESID 61 (L): N 126.125 126.125 126.626 -0.501 RESID 61 (L): HA 5.247 5.247 4.961 0.286 RESID 61 (L): C 175.868 175.868 175.701 0.167 RESID 61 (L): CA 52.906 52.906 53.923 -1.017 RESID 61 (L): CB 44.458 44.458 45.471 -1.013 RESID 62 (K): N 121.151 121.151 122.751 -1.600 RESID 62 (K): HA 4.877 4.877 4.838 0.039 RESID 62 (K): C 176.139 176.139 176.661 -0.522 RESID 62 (K): CA 54.719 54.719 54.347 0.372 RESID 62 (K): CB 34.653 34.653 33.074 1.579 RESID 62 (K): H 9.120 9.120 8.990 0.130 RESID 63 (N): N 128.748 128.748 127.002 1.746 RESID 63 (N): HA 4.494 4.494 4.437 0.057 RESID 63 (N): C 175.492 175.492 174.964 0.528 RESID 63 (N): CA 54.501 54.501 54.024 0.477 RESID 63 (N): CB 37.234 37.234 37.545 -0.312 RESID 64 (G): N 101.502 101.502 103.998 -2.496 RESID 64 (G): C 173.106 173.106 174.180 -1.074 RESID 64 (G): CA 45.764 45.764 45.279 0.485 RESID 64 (G): H 8.052 8.052 8.689 -0.637 RESID 65 (R): N 121.729 121.729 123.115 -1.386 RESID 65 (R): HA 4.689 4.689 4.501 0.188 RESID 65 (R): C 175.328 175.328 174.856 0.472 RESID 65 (R): CA 54.211 54.211 53.870 0.341 RESID 65 (R): CB 32.167 32.167 31.157 1.010 RESID 66 (E): N 127.198 127.198 128.406 -1.208 RESID 66 (E): HA 4.409 4.409 4.411 -0.002 RESID 66 (E): C 179.312 179.312 177.430 1.882 RESID 66 (E): CA 57.945 57.945 56.774 1.171 RESID 66 (E): CB 29.977 29.977 30.184 -0.207 RESID 66 (E): H 9.505 9.505 9.042 0.463 RESID 67 (V): N 117.696 117.696 125.230 -7.534 RESID 67 (V): HA 4.095 4.095 4.087 0.008 RESID 67 (V): C 179.019 179.019 176.774 2.245 RESID 67 (V): CA 65.160 65.160 64.388 0.772 RESID 67 (V): CB 31.047 31.047 31.263 -0.216 RESID 68 (V): N 121.124 121.124 116.122 5.002 RESID 68 (V): HA 4.014 4.014 3.843 0.171 RESID 68 (V): C 176.104 176.104 176.175 -0.071 RESID 68 (V): CA 64.067 64.067 64.479 -0.412 RESID 68 (V): CB 30.867 30.867 31.265 -0.398 RESID 69 (H): N 117.992 117.992 117.669 0.323 RESID 69 (H): HA 4.897 4.897 4.619 0.278 RESID 69 (H): C 175.034 175.034 175.206 -0.172 RESID 69 (H): CA 55.734 55.734 57.386 -1.652 RESID 69 (H): CB 30.639 30.639 30.438 0.201 RESID 69 (H): H 7.347 7.347 7.773 -0.426 RESID 70 (L): N 123.360 123.360 115.821 7.539 RESID 70 (L): HA 4.742 4.742 4.713 0.029 RESID 70 (L): C 175.116 175.116 175.553 -0.437 RESID 70 (L): CA 53.631 53.631 52.621 1.010 RESID 70 (L): CB 39.893 39.893 43.728 -3.835 RESID 71 (D): N 120.898 120.898 121.405 -0.507 RESID 71 (D): HA 5.231 5.231 4.521 0.710 RESID 71 (D): C 176.809 176.809 176.181 0.628 RESID 71 (D): CA 53.051 53.051 56.212 -3.161 RESID 71 (D): CB 42.738 42.738 40.525 2.213 RESID 71 (D): H 7.776 7.776 8.378 -0.602 RESID 72 (G): N 107.726 107.726 111.432 -3.706 RESID 72 (G): C 178.008 178.008 175.259 2.749 RESID 72 (G): CA 46.547 46.547 46.426 0.121 RESID 72 (G): H 8.044 8.044 8.598 -0.554 RESID 73 (M): N 126.964 126.964 118.617 8.347 RESID 73 (M): HA 3.943 3.943 4.528 -0.585 RESID 73 (M): C 176.538 176.538 175.730 0.808 RESID 73 (M): CA 57.148 57.148 57.083 0.065 RESID 73 (M): CB 33.100 33.100 32.673 0.427 RESID 73 (M): H 9.771 9.771 7.791 1.980 RESID 74 (A): N 118.820 118.820 118.347 0.473 RESID 74 (A): HA 4.433 4.433 4.483 -0.050 RESID 74 (A): C 176.198 176.198 176.722 -0.524 RESID 74 (A): CA 51.906 51.906 51.775 0.131 RESID 74 (A): CB 18.429 18.429 18.591 -0.162 RESID 74 (A): H 7.615 7.615 7.799 -0.184 RESID 75 (T): N 116.102 116.102 114.275 1.827 RESID 75 (T): HA 3.924 3.924 4.199 -0.275 RESID 75 (T): C 172.789 172.789 174.745 -1.956 RESID 75 (T): CA 65.591 65.591 64.011 1.580 RESID 75 (T): CB 69.653 69.653 69.549 0.104 RESID 76 (A): N 100.620 100.620 121.498 -20.878 RESID 76 (A): HA 4.230 4.230 4.391 -0.161 RESID 76 (A): C 176.221 176.221 176.078 0.143 RESID 76 (A): CA 52.133 52.133 51.740 0.393 RESID 76 (A): CB 19.946 19.946 19.057 0.889 RESID 76 (A): H 8.659 8.659 7.890 0.769 RESID 77 (L): N 120.277 120.277 121.367 -1.090 RESID 77 (L): HA 4.624 4.624 4.694 -0.070 RESID 77 (L): C 173.435 173.435 175.430 -1.995 RESID 77 (L): CA 53.403 53.403 55.408 -2.005 RESID 77 (L): CB 46.685 46.685 42.654 4.030 RESID 78 (D): N 120.357 120.357 123.611 -3.254 RESID 78 (D): HA 5.043 5.043 4.755 0.288 RESID 78 (D): C 174.634 174.634 174.433 0.201 RESID 78 (D): CA 52.979 52.979 52.753 0.226 RESID 78 (D): CB 45.522 45.522 43.206 2.316 RESID 78 (D): H 8.944 8.944 7.988 0.956 RESID 79 (D): N 116.839 116.839 119.258 -2.419 RESID 79 (D): HA 4.323 4.323 4.529 -0.206 RESID 79 (D): C 177.655 177.655 177.272 0.383 RESID 79 (D): CA 56.459 56.459 55.936 0.523 RESID 79 (D): CB 42.309 42.309 41.539 0.770 RESID 79 (D): H 8.285 8.285 8.524 -0.239 RESID 80 (G): N 115.504 115.504 115.866 -0.362 RESID 80 (G): C 174.893 174.893 174.347 0.546 RESID 80 (G): CA 45.111 45.111 45.517 -0.406 RESID 80 (G): H 9.336 9.336 8.761 0.575 RESID 81 (D): N 122.009 122.009 122.276 -0.267 RESID 81 (D): HA 4.840 4.840 4.745 0.095 RESID 81 (D): C 174.082 174.082 175.446 -1.364 RESID 81 (D): CA 55.734 55.734 54.222 1.512 RESID 81 (D): CB 42.288 42.288 41.793 0.495 RESID 81 (D): H 8.211 8.211 7.619 0.592 RESID 82 (A): N 119.417 119.417 126.595 -7.178 RESID 82 (A): HA 5.756 5.756 4.913 0.843 RESID 82 (A): C 177.890 177.890 176.515 1.375 RESID 82 (A): CA 49.353 49.353 51.212 -1.859 RESID 82 (A): CB 20.604 20.604 20.387 0.217 RESID 82 (A): H 8.381 8.381 8.486 -0.105 RESID 83 (V): N 127.546 127.546 124.724 2.822 RESID 83 (V): HA 5.182 5.182 4.521 0.661 RESID 83 (V): C 174.987 174.987 175.366 -0.379 RESID 83 (V): CA 60.084 60.084 60.708 -0.624 RESID 83 (V): CB 33.574 33.574 31.947 1.627 RESID 84 (S): N 121.871 121.871 124.903 -3.032 RESID 84 (S): HA 5.373 5.373 5.059 0.314 RESID 84 (S): C 173.165 173.165 173.934 -0.769 RESID 84 (S): CA 56.967 56.967 58.199 -1.232 RESID 84 (S): CB 65.083 65.083 63.536 1.547 RESID 84 (S): H 8.877 8.877 8.437 0.440 RESID 85 (V): N 122.351 122.351 121.849 0.502 RESID 85 (V): HA 4.844 4.844 4.950 -0.106 RESID 85 (V): C 173.953 173.953 174.045 -0.092 RESID 85 (V): CA 61.897 61.897 60.394 1.503 RESID 85 (V): CB 33.433 33.433 33.845 -0.412 RESID 86 (F): N 124.445 124.445 121.667 2.778 RESID 86 (F): HA 5.227 5.227 5.165 0.062 RESID 86 (F): C 173.500 173.500 173.639 -0.139 RESID 86 (F): CA 54.164 54.164 54.540 -0.376 RESID 86 (F): CB 40.707 40.707 42.126 -1.419 RESID 86 (F): H 9.174 9.174 9.128 0.046 RESID 87 (P): HA 4.424 4.424 3.466 0.958 RESID 87 (P): CA 61.528 61.528 60.951 0.577 RESID 87 (P): CB 29.027 29.027 30.607 -1.580 RESID 88 (P): HA 4.533 4.533 4.696 -0.163 RESID 88 (P): C 177.397 177.397 177.093 0.304 RESID 88 (P): CA 62.767 62.767 62.602 0.165 RESID 88 (P): CB 32.024 32.024 32.237 -0.213 RESID 89 (V): N 122.083 122.083 118.755 3.328 RESID 89 (V): HA 4.002 4.002 4.187 -0.185 RESID 89 (V): C 176.198 176.198 175.767 0.431 RESID 89 (V): CA 62.544 62.544 61.885 0.659 RESID 89 (V): CB 32.544 32.544 32.050 0.494 RESID 90 (A): N 127.234 127.234 124.212 3.022 RESID 90 (A): HA 4.331 4.331 4.590 -0.259 RESID 90 (A): C 177.878 177.878 176.994 0.884 RESID 90 (A): CA 52.508 52.508 51.668 0.840 RESID 90 (A): CB 19.263 19.263 20.006 -0.743 RESID 90 (A): H 8.332 8.332 7.585 0.747 RESID 91 (G): N 109.104 109.104 110.400 -1.296 RESID 91 (G): C 173.694 173.694 174.136 -0.442 RESID 91 (G): CA 45.220 45.220 45.427 -0.207 RESID 91 (G): H 8.267 8.267 8.696 -0.429 N HA C CA CB H RESID -10 (R): -1.759 -0.003 -1.213 -0.141 0.513 ----- RESID -9 (D): 7.101 0.082 -0.351 -1.249 1.708 -0.268 RESID -8 (Y): 4.035 0.627 -0.686 -3.187 2.257 0.359 RESID -7 (K): 2.366 0.091 -0.868 -1.711 0.350 -0.226 RESID -6 (D): 4.014 ----- ----- ----- ----- 0.746 RESID -3 (D): ----- -0.110 -0.062 0.154 -0.589 ----- RESID -2 (K): -1.733 0.164 -0.187 -0.963 0.434 -0.251 RESID -1 (G): 1.046 ----- 0.812 -0.258 ----- 0.020 RESID 0 (V): 1.451 0.003 0.142 1.072 1.174 0.884 RESID 1 (M): 2.461 -0.480 -1.728 -0.318 -1.443 0.399 RESID 2 (E): -2.088 0.224 -0.254 0.023 0.977 0.383 RESID 3 (L): -0.462 0.095 0.007 -0.577 0.993 ----- RESID 4 (E): -1.850 -0.276 -1.697 -0.380 1.289 0.001 RESID 5 (L): 0.286 0.550 -1.175 -1.023 1.279 ----- RESID 6 (R): -3.329 0.611 -0.215 -1.092 2.263 ----- RESID 7 (F): -3.702 0.023 0.394 0.292 1.262 0.979 RESID 8 (F): -2.392 -0.099 -1.480 0.279 2.188 -1.307 RESID 9 (A): ----- 0.067 ----- -1.078 0.551 ----- RESID 10 (T): ----- -0.006 0.049 -1.211 0.055 ----- RESID 11 (F): -1.265 0.409 -0.307 -2.426 -1.117 -0.505 RESID 12 (R): 0.694 -0.484 0.175 -0.595 -0.908 ----- RESID 13 (E): 0.005 -0.244 -0.550 0.219 0.410 -0.454 RESID 14 (V): -2.354 -0.139 -0.169 0.054 0.818 ----- RESID 15 (V): -0.044 -0.130 0.240 0.952 0.423 ----- RESID 16 (G): -0.114 ----- -0.099 -0.574 ----- 0.236 RESID 17 (Q): -2.476 -0.119 -0.818 -0.199 0.610 ----- RESID 18 (K): -0.976 -0.265 0.701 2.403 -0.496 -0.071 RESID 19 (S): -1.493 0.768 0.039 -0.505 -0.706 0.092 RESID 20 (I): 2.190 -0.079 -0.025 0.979 1.068 ----- RESID 21 (Y): 2.587 0.046 0.023 0.628 0.082 0.206 RESID 22 (W): -0.296 0.307 -0.450 -1.346 3.170 0.190 RESID 23 (R): 2.396 0.204 1.115 -0.715 -0.842 ----- RESID 24 (V): -1.672 -0.033 -0.201 -0.934 0.710 ----- RESID 25 (D): 2.157 0.016 -0.510 0.673 0.111 0.032 RESID 26 (D): -0.015 -0.086 -0.977 -0.272 -0.512 -0.590 RESID 27 (D): -3.802 0.065 1.084 -2.725 -1.329 0.055 RESID 28 (A): 2.108 0.106 0.592 1.013 -0.369 0.284 RESID 29 (T): -0.642 0.329 1.304 -0.642 1.963 ----- RESID 30 (V): -2.341 -0.241 -0.916 0.947 0.853 ----- RESID 31 (G): 0.843 ----- -0.065 1.480 ----- 0.718 RESID 32 (D): -2.959 -0.074 0.586 0.160 0.571 -0.276 RESID 33 (V): 1.344 -0.064 0.322 0.064 -0.137 ----- RESID 34 (L): 1.284 -0.046 0.209 0.342 0.265 ----- RESID 35 (R): -1.507 -0.076 1.603 1.590 1.309 ----- RESID 36 (S): 3.248 -0.085 0.294 2.086 0.048 0.602 RESID 37 (L): 2.122 -0.053 -0.147 0.627 1.303 ----- RESID 38 (E): -1.679 -0.653 -1.096 2.454 0.736 -0.085 RESID 39 (A): -4.437 0.064 -0.217 -0.710 0.145 0.049 RESID 40 (E): -0.082 -0.116 -0.706 -0.081 0.255 0.082 RESID 41 (Y): -2.909 0.126 -1.121 -1.489 -0.165 -0.504 RESID 42 (D): 0.090 -0.053 1.439 -0.024 -0.855 -0.094 RESID 43 (G): -2.389 ----- -0.574 0.511 ----- 0.393 RESID 44 (L): -4.186 -0.052 0.660 0.798 -0.505 ----- RESID 45 (A): 2.025 -0.265 1.218 1.141 -0.381 0.209 RESID 46 (G): -1.664 ----- -0.724 -0.243 ----- -0.158 RESID 47 (R): -1.722 -0.071 -0.468 -0.761 0.778 ----- RESID 48 (L): 3.035 -0.200 1.845 1.578 0.065 ----- RESID 49 (I): -0.601 -0.057 2.424 -0.950 0.088 ----- RESID 50 (E): 1.652 -0.128 -0.061 0.483 0.459 0.787 RESID 51 (D): 2.392 -0.078 0.518 0.161 -0.773 0.643 RESID 52 (G): 0.275 ----- -1.868 0.475 ----- -0.138 RESID 53 (E): 0.404 0.131 -2.647 -1.462 2.221 0.004 RESID 54 (V): 9.762 -0.171 1.253 0.264 -1.160 ----- RESID 55 (K): -14.076 -0.330 -0.014 -0.767 0.125 0.653 RESID 56 (P): ----- -0.476 -0.334 0.646 -0.539 ----- RESID 57 (H): -1.544 -0.044 -0.788 0.949 -0.996 -0.384 RESID 58 (V): 1.141 0.097 0.731 0.576 -0.858 ----- RESID 59 (N): -1.724 0.369 -0.033 -0.865 1.580 ----- RESID 60 (V): 4.577 0.345 0.717 0.381 0.003 ----- RESID 61 (L): -0.501 0.286 0.167 -1.017 -1.013 ----- RESID 62 (K): -1.600 0.039 -0.522 0.372 1.579 0.130 RESID 63 (N): 1.746 0.057 0.528 0.477 -0.312 ----- RESID 64 (G): -2.496 ----- -1.074 0.485 ----- -0.637 RESID 65 (R): -1.386 0.188 0.472 0.341 1.010 ----- RESID 66 (E): -1.208 -0.002 1.882 1.171 -0.207 0.463 RESID 67 (V): -7.534 0.008 2.245 0.772 -0.216 ----- RESID 68 (V): 5.002 0.171 -0.071 -0.412 -0.398 ----- RESID 69 (H): 0.323 0.278 -0.172 -1.652 0.201 -0.426 RESID 70 (L): 7.539 0.029 -0.437 1.010 -3.835 ----- RESID 71 (D): -0.507 0.710 0.628 -3.161 2.213 -0.602 RESID 72 (G): -3.706 ----- 2.749 0.121 ----- -0.554 RESID 73 (M): 8.347 -0.585 0.808 0.065 0.427 1.980 RESID 74 (A): 0.473 -0.050 -0.524 0.131 -0.162 -0.184 RESID 75 (T): 1.827 -0.275 -1.956 1.580 0.104 ----- RESID 76 (A): -20.878 -0.161 0.143 0.393 0.889 0.769 RESID 77 (L): -1.090 -0.070 -1.995 -2.005 4.030 ----- RESID 78 (D): -3.254 0.288 0.201 0.226 2.316 0.956 RESID 79 (D): -2.419 -0.206 0.383 0.523 0.770 -0.239 RESID 80 (G): -0.362 ----- 0.546 -0.406 ----- 0.575 RESID 81 (D): -0.267 0.095 -1.364 1.512 0.495 0.592 RESID 82 (A): -7.178 0.843 1.375 -1.859 0.217 -0.105 RESID 83 (V): 2.822 0.661 -0.379 -0.624 1.627 ----- RESID 84 (S): -3.032 0.314 -0.769 -1.232 1.547 0.440 RESID 85 (V): 0.502 -0.106 -0.092 1.503 -0.412 ----- RESID 86 (F): 2.778 0.062 -0.139 -0.376 -1.419 0.046 RESID 87 (P): ----- 0.958 ----- 0.577 -1.580 ----- RESID 88 (P): ----- -0.163 0.304 0.165 -0.213 ----- RESID 89 (V): 3.328 -0.185 0.431 0.659 0.494 ----- RESID 90 (A): 3.022 -0.259 0.884 0.840 -0.743 0.747 RESID 91 (G): -1.296 ----- -0.442 -0.207 ----- -0.429 DATA CS_STAT_INFO N RMS: 3.909 ppm Count: 94 Average Difference: 0.300 +/- 3.918 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 110 Average Difference: -0.067 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 98 Average Difference: 0.014 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 100 Average Difference: 0.052 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 89 Average Difference: -0.339 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 94 Average Difference: -0.391 +/- 0.679 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.391 -0.227 RESID -11 (G): CA 45.228 45.228 45.232 -0.004 RESID -10 (R): N 120.532 120.532 122.142 -1.610 RESID -10 (R): HA 4.299 4.299 4.445 -0.146 RESID -10 (R): C 175.927 175.927 174.855 1.072 RESID -10 (R): CA 56.069 56.069 55.051 1.018 RESID -10 (R): CB 30.844 30.844 30.352 0.491 RESID -9 (D): N 121.418 121.418 118.307 3.111 RESID -9 (D): HA 4.572 4.572 4.675 -0.103 RESID -9 (D): C 175.763 175.763 176.669 -0.906 RESID -9 (D): CA 54.247 54.247 56.076 -1.829 RESID -9 (D): CB 41.136 41.136 41.779 -0.643 RESID -9 (D): H 8.390 8.390 7.848 0.542 RESID -8 (Y): N 120.455 120.455 115.869 4.586 RESID -8 (Y): HA 4.510 4.510 3.991 0.519 RESID -8 (Y): C 175.528 175.528 175.523 0.005 RESID -8 (Y): CA 57.982 57.982 60.829 -2.847 RESID -8 (Y): CB 38.757 38.757 37.387 1.370 RESID -8 (Y): H 8.019 8.019 8.032 -0.013 RESID -7 (K): N 123.104 123.104 117.976 5.128 RESID -7 (K): HA 4.266 4.266 4.145 0.121 RESID -7 (K): C 176.021 176.021 176.247 -0.226 RESID -7 (K): CA 56.096 56.096 56.601 -0.505 RESID -7 (K): CB 33.332 33.332 30.758 2.574 RESID -7 (K): H 8.163 8.163 8.352 -0.189 RESID -6 (D): N 121.396 121.396 121.350 0.046 RESID -6 (D): H 8.237 8.237 8.314 -0.077 RESID -3 (D): HA 4.237 4.237 4.533 -0.296 RESID -3 (D): C 176.256 176.256 177.654 -1.398 RESID -3 (D): CA 54.309 54.309 54.505 -0.196 RESID -3 (D): CB 41.158 41.158 42.418 -1.260 RESID -2 (K): N 121.971 121.971 125.218 -3.247 RESID -2 (K): HA 4.278 4.278 4.255 0.023 RESID -2 (K): C 177.138 177.138 177.672 -0.534 RESID -2 (K): CA 56.568 56.568 57.963 -1.395 RESID -2 (K): CB 33.057 33.057 32.614 0.443 RESID -2 (K): H 8.011 8.011 8.706 -0.695 RESID -1 (G): N 111.332 111.332 109.941 1.391 RESID -1 (G): C 174.094 174.094 173.090 1.004 RESID -1 (G): CA 45.474 45.474 45.325 0.149 RESID -1 (G): H 8.542 8.542 8.158 0.384 RESID 0 (V): N 110.402 110.402 110.875 -0.473 RESID 0 (V): HA 5.138 5.138 4.808 0.330 RESID 0 (V): C 173.353 173.353 173.761 -0.408 RESID 0 (V): CA 60.193 60.193 59.609 0.584 RESID 0 (V): CB 72.951 72.951 72.227 0.724 RESID 0 (V): H 8.331 8.331 7.409 0.922 RESID 1 (M): N 118.897 118.897 119.973 -1.076 RESID 1 (M): HA 4.813 4.813 5.230 -0.417 RESID 1 (M): C 172.295 172.295 175.131 -2.836 RESID 1 (M): CA 54.284 54.284 54.390 -0.106 RESID 1 (M): CB 35.591 35.591 34.544 1.047 RESID 1 (M): H 9.373 9.373 9.041 0.332 RESID 2 (E): N 122.636 122.636 126.808 -4.172 RESID 2 (E): HA 5.256 5.256 4.967 0.289 RESID 2 (E): C 174.822 174.822 174.985 -0.163 RESID 2 (E): CA 55.480 55.480 55.560 -0.080 RESID 2 (E): CB 32.756 32.756 31.571 1.185 RESID 2 (E): H 9.237 9.237 8.803 0.434 RESID 3 (L): N 125.615 125.615 127.209 -1.594 RESID 3 (L): HA 5.114 5.114 5.153 -0.039 RESID 3 (L): C 175.434 175.434 175.315 0.119 RESID 3 (L): CA 52.689 52.689 53.166 -0.477 RESID 3 (L): CB 46.507 46.507 45.530 0.977 RESID 4 (E): N 122.713 122.713 124.436 -1.723 RESID 4 (E): HA 4.459 4.459 4.521 -0.062 RESID 4 (E): C 173.953 173.953 175.629 -1.676 RESID 4 (E): CA 54.465 54.465 54.714 -0.249 RESID 4 (E): CB 31.480 31.480 30.068 1.412 RESID 4 (E): H 8.428 8.428 8.336 0.092 RESID 5 (L): N 128.582 128.582 128.471 0.111 RESID 5 (L): HA 5.000 5.000 4.576 0.424 RESID 5 (L): C 174.869 174.869 176.134 -1.265 RESID 5 (L): CA 52.387 52.387 53.212 -0.826 RESID 5 (L): CB 42.675 42.675 41.343 1.332 RESID 6 (R): N 120.502 120.502 123.719 -3.217 RESID 6 (R): HA 4.909 4.909 4.325 0.584 RESID 6 (R): C 174.094 174.094 174.370 -0.276 RESID 6 (R): CA 53.958 53.958 54.790 -0.832 RESID 6 (R): CB 33.054 33.054 30.667 2.387 RESID 7 (F): N 118.205 118.205 122.087 -3.882 RESID 7 (F): HA 4.931 4.931 4.549 0.382 RESID 7 (F): C 175.175 175.175 174.511 0.664 RESID 7 (F): CA 57.185 57.185 56.922 0.263 RESID 7 (F): CB 42.438 42.438 41.045 1.393 RESID 7 (F): H 8.097 8.097 7.359 0.738 RESID 8 (F): N 117.421 117.421 120.136 -2.715 RESID 8 (F): HA 4.515 4.515 4.640 -0.125 RESID 8 (F): C 174.270 174.270 175.804 -1.534 RESID 8 (F): CA 57.211 57.211 56.821 0.390 RESID 8 (F): CB 43.500 43.500 41.131 2.369 RESID 8 (F): H 6.785 6.785 8.032 -1.247 RESID 9 (A): HA 4.049 4.049 3.985 0.064 RESID 9 (A): CA 53.403 53.403 54.544 -1.141 RESID 9 (A): CB 17.855 17.855 17.290 0.565 RESID 10 (T): HA 4.049 4.049 4.094 -0.045 RESID 10 (T): C 176.821 176.821 176.799 0.022 RESID 10 (T): CA 65.403 65.403 66.479 -1.076 RESID 10 (T): CB 68.798 68.798 68.764 0.034 RESID 11 (F): N 116.872 116.872 118.655 -1.783 RESID 11 (F): HA 4.681 4.681 4.249 0.432 RESID 11 (F): C 177.350 177.350 177.682 -0.332 RESID 11 (F): CA 56.351 56.351 58.847 -2.496 RESID 11 (F): CB 36.644 36.644 37.792 -1.148 RESID 11 (F): H 7.454 7.454 7.924 -0.470 RESID 12 (R): N 121.435 121.435 120.577 0.858 RESID 12 (R): HA 3.647 3.647 4.164 -0.517 RESID 12 (R): C 178.114 178.114 178.067 0.047 RESID 12 (R): CA 58.634 58.634 59.228 -0.594 RESID 12 (R): CB 29.291 29.291 30.192 -0.901 RESID 13 (E): N 118.241 118.241 118.129 0.112 RESID 13 (E): HA 3.910 3.910 4.180 -0.270 RESID 13 (E): C 178.360 178.360 178.999 -0.639 RESID 13 (E): CA 58.743 58.743 58.518 0.225 RESID 13 (E): CB 29.027 29.027 28.635 0.392 RESID 13 (E): H 7.312 7.312 7.763 -0.451 RESID 14 (V): N 116.891 116.891 119.311 -2.420 RESID 14 (V): HA 3.666 3.666 3.819 -0.153 RESID 14 (V): C 177.255 177.255 177.539 -0.284 RESID 14 (V): CA 65.337 65.337 65.157 0.180 RESID 14 (V): CB 32.309 32.309 31.570 0.738 RESID 15 (V): N 116.993 116.993 117.248 -0.255 RESID 15 (V): HA 3.241 3.241 3.875 -0.634 RESID 15 (V): C 177.067 177.067 176.839 0.228 RESID 15 (V): CA 64.321 64.321 63.358 0.963 RESID 15 (V): CB 31.958 31.958 31.622 0.336 RESID 16 (G): N 107.110 107.110 106.976 0.134 RESID 16 (G): C 173.459 173.459 173.709 -0.250 RESID 16 (G): CA 44.966 44.966 45.492 -0.526 RESID 16 (G): H 8.054 8.054 7.769 0.285 RESID 17 (Q): N 114.225 114.225 118.561 -4.336 RESID 17 (Q): HA 4.542 4.542 4.605 -0.063 RESID 17 (Q): C 173.435 173.435 174.832 -1.397 RESID 17 (Q): CA 53.885 53.885 54.299 -0.414 RESID 17 (Q): CB 33.085 33.085 32.205 0.880 RESID 18 (K): N 117.725 117.725 120.034 -2.309 RESID 18 (K): HA 3.990 3.990 4.419 -0.429 RESID 18 (K): C 175.880 175.880 175.760 0.120 RESID 18 (K): CA 58.852 58.852 56.733 2.119 RESID 18 (K): CB 32.822 32.822 33.264 -0.442 RESID 18 (K): H 8.398 8.398 8.560 -0.162 RESID 19 (S): N 111.541 111.541 113.406 -1.865 RESID 19 (S): HA 5.658 5.658 4.816 0.842 RESID 19 (S): C 173.294 173.294 173.144 0.150 RESID 19 (S): CA 56.604 56.604 57.516 -0.912 RESID 19 (S): CB 65.282 65.282 66.492 -1.210 RESID 19 (S): H 7.552 7.552 7.499 0.053 RESID 20 (I): N 119.365 119.365 116.848 2.517 RESID 20 (I): HA 4.531 4.531 4.737 -0.206 RESID 20 (I): C 173.388 173.388 173.150 0.238 RESID 20 (I): CA 59.497 59.497 59.107 0.390 RESID 20 (I): CB 42.009 42.009 41.072 0.937 RESID 21 (Y): N 121.568 121.568 119.141 2.427 RESID 21 (Y): HA 5.524 5.524 5.409 0.115 RESID 21 (Y): C 175.927 175.927 175.836 0.091 RESID 21 (Y): CA 57.257 57.257 57.264 -0.007 RESID 21 (Y): CB 39.701 39.701 39.714 -0.013 RESID 21 (Y): H 8.568 8.568 8.516 0.052 RESID 22 (W): N 125.691 125.691 126.602 -0.911 RESID 22 (W): HA 5.251 5.251 5.001 0.250 RESID 22 (W): C 174.787 174.787 175.406 -0.619 RESID 22 (W): CA 54.465 54.465 56.487 -2.022 RESID 22 (W): CB 35.215 35.215 31.612 3.603 RESID 22 (W): H 9.178 9.178 9.021 0.157 RESID 23 (R): N 123.824 123.824 120.326 3.498 RESID 23 (R): HA 5.406 5.406 5.169 0.237 RESID 23 (R): C 175.927 175.927 174.739 1.188 RESID 23 (R): CA 55.263 55.263 55.914 -0.651 RESID 23 (R): CB 30.830 30.830 32.143 -1.313 RESID 24 (V): N 118.260 118.260 120.191 -1.931 RESID 24 (V): HA 4.718 4.718 4.743 -0.025 RESID 24 (V): C 174.411 174.411 174.603 -0.192 RESID 24 (V): CA 58.453 58.453 58.403 0.050 RESID 24 (V): CB 36.137 36.137 34.985 1.152 RESID 25 (D): N 121.307 121.307 118.941 2.366 RESID 25 (D): HA 4.714 4.714 4.374 0.340 RESID 25 (D): C 176.915 176.915 177.460 -0.545 RESID 25 (D): CA 55.263 55.263 54.446 0.817 RESID 25 (D): CB 41.924 41.924 41.135 0.789 RESID 25 (D): H 8.344 8.344 8.649 -0.305 RESID 26 (D): N 118.495 118.495 119.041 -0.546 RESID 26 (D): HA 4.380 4.380 4.290 0.090 RESID 26 (D): C 175.281 175.281 176.250 -0.969 RESID 26 (D): CA 55.516 55.516 56.145 -0.629 RESID 26 (D): CB 40.022 40.022 40.544 -0.522 RESID 26 (D): H 8.051 8.051 8.377 -0.326 RESID 27 (D): N 116.103 116.103 119.654 -3.551 RESID 27 (D): HA 4.742 4.742 4.552 0.190 RESID 27 (D): C 176.915 176.915 176.014 0.901 RESID 27 (D): CA 52.362 52.362 54.628 -2.266 RESID 27 (D): CB 40.072 40.072 41.478 -1.407 RESID 27 (D): H 7.938 7.938 7.840 0.098 RESID 28 (A): N 124.052 124.052 120.855 3.197 RESID 28 (A): HA 4.417 4.417 4.342 0.075 RESID 28 (A): C 177.373 177.373 176.795 0.578 RESID 28 (A): CA 53.403 53.403 52.698 0.705 RESID 28 (A): CB 19.372 19.372 19.837 -0.466 RESID 28 (A): H 7.744 7.744 7.457 0.287 RESID 29 (T): N 110.406 110.406 108.804 1.602 RESID 29 (T): HA 4.930 4.930 4.706 0.224 RESID 29 (T): C 177.067 177.067 175.818 1.249 RESID 29 (T): CA 59.178 59.178 59.460 -0.282 RESID 29 (T): CB 73.462 73.462 71.434 2.028 RESID 30 (V): N 119.256 119.256 121.558 -2.302 RESID 30 (V): HA 3.444 3.444 3.624 -0.180 RESID 30 (V): C 177.185 177.185 177.803 -0.618 RESID 30 (V): CA 67.625 67.625 67.056 0.569 RESID 30 (V): CB 32.074 32.074 31.265 0.809 RESID 31 (G): N 107.468 107.468 105.845 1.623 RESID 31 (G): C 175.422 175.422 175.418 0.004 RESID 31 (G): CA 48.664 48.664 47.086 1.578 RESID 31 (G): H 9.272 9.272 8.407 0.865 RESID 32 (D): N 120.430 120.430 122.551 -2.121 RESID 32 (D): HA 4.413 4.413 4.418 -0.005 RESID 32 (D): C 179.301 179.301 178.107 1.194 RESID 32 (D): CA 57.692 57.692 57.379 0.313 RESID 32 (D): CB 41.204 41.204 40.814 0.390 RESID 32 (D): H 7.459 7.459 7.955 -0.496 RESID 33 (V): N 121.415 121.415 119.569 1.846 RESID 33 (V): HA 3.774 3.774 3.771 0.003 RESID 33 (V): C 178.067 178.067 178.068 -0.001 RESID 33 (V): CA 66.792 66.792 66.446 0.346 RESID 33 (V): CB 31.618 31.618 31.888 -0.270 RESID 34 (L): N 118.789 118.789 117.210 1.579 RESID 34 (L): HA 3.990 3.990 3.990 -0.000 RESID 34 (L): C 178.878 178.878 178.616 0.262 RESID 34 (L): CA 58.381 58.381 57.926 0.455 RESID 34 (L): CB 40.896 40.896 40.519 0.377 RESID 35 (R): N 118.530 118.530 120.460 -1.930 RESID 35 (R): HA 3.863 3.863 3.967 -0.104 RESID 35 (R): C 180.276 180.276 178.643 1.633 RESID 35 (R): CA 60.258 60.258 58.573 1.685 RESID 35 (R): CB 30.798 30.798 29.472 1.326 RESID 36 (S): N 117.304 117.304 115.282 2.022 RESID 36 (S): HA 4.392 4.392 4.453 -0.061 RESID 36 (S): C 177.009 177.009 176.738 0.271 RESID 36 (S): CA 62.477 62.477 61.740 0.737 RESID 36 (S): CB 63.051 63.051 63.271 -0.220 RESID 36 (S): H 8.312 8.312 7.831 0.481 RESID 37 (L): N 124.397 124.397 122.749 1.648 RESID 37 (L): HA 4.226 4.226 4.207 0.019 RESID 37 (L): C 178.642 178.642 178.302 0.340 RESID 37 (L): CA 58.453 58.453 58.005 0.448 RESID 37 (L): CB 42.606 42.606 41.107 1.499 RESID 38 (E): N 116.114 116.114 117.588 -1.474 RESID 38 (E): HA 3.721 3.721 4.287 -0.566 RESID 38 (E): C 176.950 176.950 178.180 -1.230 RESID 38 (E): CA 61.020 61.020 58.630 2.390 RESID 38 (E): CB 29.735 29.735 28.980 0.755 RESID 38 (E): H 7.766 7.766 7.838 -0.072 RESID 39 (A): N 117.203 117.203 121.096 -3.893 RESID 39 (A): HA 4.217 4.217 4.215 0.002 RESID 39 (A): C 178.901 178.901 178.767 0.134 RESID 39 (A): CA 53.403 53.403 54.259 -0.856 RESID 39 (A): CB 18.828 18.828 18.695 0.133 RESID 39 (A): H 7.402 7.402 7.761 -0.359 RESID 40 (E): N 117.510 117.510 117.171 0.339 RESID 40 (E): HA 4.124 4.124 4.303 -0.179 RESID 40 (E): C 176.386 176.386 177.230 -0.844 RESID 40 (E): CA 57.402 57.402 56.944 0.458 RESID 40 (E): CB 31.003 31.003 30.956 0.047 RESID 40 (E): H 7.897 7.897 7.699 0.198 RESID 41 (Y): N 116.741 116.741 120.833 -4.092 RESID 41 (Y): HA 4.645 4.645 4.435 0.210 RESID 41 (Y): C 175.457 175.457 176.901 -1.444 RESID 41 (Y): CA 56.423 56.423 58.784 -2.361 RESID 41 (Y): CB 38.479 38.479 37.996 0.483 RESID 41 (Y): H 7.835 7.835 8.381 -0.546 RESID 42 (D): N 126.302 126.302 126.560 -0.258 RESID 42 (D): HA 4.417 4.417 4.458 -0.041 RESID 42 (D): C 179.254 179.254 177.783 1.471 RESID 42 (D): CA 57.366 57.366 57.671 -0.305 RESID 42 (D): CB 40.246 40.246 40.945 -0.699 RESID 42 (D): H 8.762 8.762 8.739 0.023 RESID 43 (G): N 104.595 104.595 105.621 -1.026 RESID 43 (G): C 173.988 173.988 174.382 -0.394 RESID 43 (G): CA 46.163 46.163 45.370 0.793 RESID 43 (G): H 9.069 9.069 8.625 0.444 RESID 44 (L): N 115.649 115.649 119.796 -4.147 RESID 44 (L): HA 4.322 4.322 4.337 -0.015 RESID 44 (L): C 176.456 176.456 175.545 0.911 RESID 44 (L): CA 53.890 53.890 53.035 0.855 RESID 44 (L): CB 41.668 41.668 42.219 -0.551 RESID 45 (A): N 124.270 124.270 122.367 1.903 RESID 45 (A): HA 3.929 3.929 4.292 -0.363 RESID 45 (A): C 179.042 179.042 178.070 0.972 RESID 45 (A): CA 54.418 54.418 52.614 1.804 RESID 45 (A): CB 17.958 17.958 18.613 -0.655 RESID 45 (A): H 7.330 7.330 7.217 0.113 RESID 46 (G): N 111.754 111.754 112.491 -0.737 RESID 46 (G): C 174.446 174.446 174.594 -0.148 RESID 46 (G): CA 46.018 46.018 46.557 -0.539 RESID 46 (G): H 8.393 8.393 8.821 -0.428 RESID 47 (R): N 116.125 116.125 116.568 -0.443 RESID 47 (R): HA 4.470 4.470 4.596 -0.126 RESID 47 (R): C 175.398 175.398 175.819 -0.421 RESID 47 (R): CA 56.061 56.061 56.843 -0.782 RESID 47 (R): CB 31.618 31.618 31.291 0.327 RESID 48 (L): N 117.031 117.031 114.652 2.379 RESID 48 (L): HA 4.694 4.694 4.896 -0.202 RESID 48 (L): C 176.491 176.491 174.779 1.712 RESID 48 (L): CA 56.051 56.051 54.519 1.532 RESID 48 (L): CB 43.263 43.263 43.258 0.005 RESID 49 (I): N 118.516 118.516 118.543 -0.027 RESID 49 (I): HA 4.694 4.694 4.700 -0.006 RESID 49 (I): C 176.092 176.092 173.644 2.448 RESID 49 (I): CA 59.214 59.214 60.197 -0.983 RESID 49 (I): CB 41.469 41.469 41.493 -0.024 RESID 50 (E): N 127.173 127.173 124.760 2.413 RESID 50 (E): HA 4.498 4.498 4.425 0.073 RESID 50 (E): C 175.116 175.116 175.059 0.057 RESID 50 (E): CA 56.169 56.169 56.139 0.029 RESID 50 (E): CB 34.051 34.051 33.807 0.244 RESID 50 (E): H 9.208 9.208 8.573 0.635 RESID 51 (D): N 129.393 129.393 125.401 3.992 RESID 51 (D): HA 4.294 4.294 4.407 -0.113 RESID 51 (D): C 175.986 175.986 175.830 0.156 RESID 51 (D): CA 55.480 55.480 55.114 0.366 RESID 51 (D): CB 39.612 39.612 40.206 -0.594 RESID 51 (D): H 9.539 9.539 8.862 0.677 RESID 52 (G): N 102.951 102.951 104.345 -1.394 RESID 52 (G): C 172.377 172.377 173.847 -1.470 RESID 52 (G): CA 45.800 45.800 45.462 0.338 RESID 52 (G): H 8.255 8.255 8.412 -0.157 RESID 53 (E): N 119.826 119.826 118.860 0.966 RESID 53 (E): HA 4.791 4.791 4.742 0.049 RESID 53 (E): C 174.634 174.634 177.378 -2.744 RESID 53 (E): CA 53.522 53.522 54.516 -0.994 RESID 53 (E): CB 33.433 33.433 31.506 1.927 RESID 53 (E): H 7.542 7.542 7.557 -0.015 RESID 54 (V): N 122.950 122.950 112.568 10.382 RESID 54 (V): HA 3.827 3.827 4.007 -0.180 RESID 54 (V): C 177.173 177.173 175.975 1.198 RESID 54 (V): CA 64.435 64.435 64.603 -0.168 RESID 54 (V): CB 31.344 31.344 32.314 -0.970 RESID 55 (K): N 101.377 101.377 115.301 -13.924 RESID 55 (K): HA 4.108 4.108 4.437 -0.329 RESID 55 (K): C 173.830 173.830 173.806 0.024 RESID 55 (K): CA 55.180 55.180 55.642 -0.462 RESID 55 (K): CB 33.343 33.343 32.972 0.371 RESID 55 (K): H 8.510 8.510 7.469 1.041 RESID 56 (P): HA 4.061 4.061 4.446 -0.385 RESID 56 (P): C 176.656 176.656 176.824 -0.168 RESID 56 (P): CA 64.652 64.652 64.465 0.188 RESID 56 (P): CB 31.622 31.622 31.508 0.115 RESID 57 (H): N 113.983 113.983 114.226 -0.243 RESID 57 (H): HA 4.136 4.136 4.061 0.075 RESID 57 (H): C 174.364 174.364 174.577 -0.213 RESID 57 (H): CA 58.321 58.321 57.067 1.254 RESID 57 (H): CB 27.884 27.884 28.326 -0.442 RESID 57 (H): H 8.291 8.291 8.662 -0.371 RESID 58 (V): N 122.302 122.302 120.844 1.458 RESID 58 (V): HA 4.132 4.132 4.089 0.043 RESID 58 (V): C 175.351 175.351 174.532 0.819 RESID 58 (V): CA 63.383 63.383 62.398 0.986 RESID 58 (V): CB 31.882 31.882 32.770 -0.888 RESID 59 (N): N 126.310 126.310 128.347 -2.037 RESID 59 (N): HA 5.190 5.190 4.904 0.286 RESID 59 (N): C 173.588 173.588 173.725 -0.137 RESID 59 (N): CA 51.879 51.879 52.793 -0.914 RESID 59 (N): CB 40.784 40.784 38.860 1.924 RESID 60 (V): N 124.311 124.311 118.316 5.995 RESID 60 (V): HA 5.247 5.247 5.004 0.243 RESID 60 (V): C 174.893 174.893 174.302 0.591 RESID 60 (V): CA 60.701 60.701 60.250 0.451 RESID 60 (V): CB 33.570 33.570 34.404 -0.834 RESID 61 (L): N 126.125 126.125 124.545 1.580 RESID 61 (L): HA 5.247 5.247 5.005 0.242 RESID 61 (L): C 175.868 175.868 175.306 0.562 RESID 61 (L): CA 52.906 52.906 54.101 -1.195 RESID 61 (L): CB 44.458 44.458 46.120 -1.662 RESID 62 (K): N 121.151 121.151 122.932 -1.781 RESID 62 (K): HA 4.877 4.877 4.680 0.197 RESID 62 (K): C 176.139 176.139 176.795 -0.656 RESID 62 (K): CA 54.719 54.719 54.496 0.223 RESID 62 (K): CB 34.653 34.653 32.684 1.969 RESID 62 (K): H 9.120 9.120 8.824 0.296 RESID 63 (N): N 128.748 128.748 126.294 2.454 RESID 63 (N): HA 4.494 4.494 4.425 0.070 RESID 63 (N): C 175.492 175.492 175.328 0.164 RESID 63 (N): CA 54.501 54.501 54.121 0.380 RESID 63 (N): CB 37.234 37.234 37.394 -0.160 RESID 64 (G): N 101.502 101.502 101.617 -0.115 RESID 64 (G): C 173.106 173.106 173.855 -0.749 RESID 64 (G): CA 45.764 45.764 44.937 0.827 RESID 64 (G): H 8.052 8.052 8.270 -0.218 RESID 65 (R): N 121.729 121.729 122.952 -1.223 RESID 65 (R): HA 4.689 4.689 4.474 0.215 RESID 65 (R): C 175.328 175.328 175.123 0.205 RESID 65 (R): CA 54.211 54.211 54.181 0.030 RESID 65 (R): CB 32.167 32.167 31.119 1.048 RESID 66 (E): N 127.198 127.198 128.245 -1.047 RESID 66 (E): HA 4.409 4.409 4.399 0.010 RESID 66 (E): C 179.312 179.312 177.405 1.907 RESID 66 (E): CA 57.945 57.945 56.409 1.536 RESID 66 (E): CB 29.977 29.977 30.007 -0.030 RESID 66 (E): H 9.505 9.505 9.094 0.411 RESID 67 (V): N 117.696 117.696 123.860 -6.164 RESID 67 (V): HA 4.095 4.095 4.014 0.081 RESID 67 (V): C 179.019 179.019 176.747 2.272 RESID 67 (V): CA 65.160 65.160 64.476 0.684 RESID 67 (V): CB 31.047 31.047 31.325 -0.277 RESID 68 (V): N 121.124 121.124 114.552 6.572 RESID 68 (V): HA 4.014 4.014 3.733 0.281 RESID 68 (V): C 176.104 176.104 176.462 -0.358 RESID 68 (V): CA 64.067 64.067 64.481 -0.414 RESID 68 (V): CB 30.867 30.867 31.636 -0.769 RESID 69 (H): N 117.992 117.992 118.458 -0.466 RESID 69 (H): HA 4.897 4.897 4.562 0.335 RESID 69 (H): C 175.034 175.034 175.453 -0.419 RESID 69 (H): CA 55.734 55.734 57.514 -1.780 RESID 69 (H): CB 30.639 30.639 30.228 0.411 RESID 69 (H): H 7.347 7.347 7.636 -0.289 RESID 70 (L): N 123.360 123.360 114.926 8.434 RESID 70 (L): HA 4.742 4.742 4.772 -0.030 RESID 70 (L): C 175.116 175.116 175.688 -0.572 RESID 70 (L): CA 53.631 53.631 52.467 1.164 RESID 70 (L): CB 39.893 39.893 44.145 -4.252 RESID 71 (D): N 120.898 120.898 121.513 -0.615 RESID 71 (D): HA 5.231 5.231 4.531 0.700 RESID 71 (D): C 176.809 176.809 176.268 0.541 RESID 71 (D): CA 53.051 53.051 55.955 -2.904 RESID 71 (D): CB 42.738 42.738 40.315 2.424 RESID 71 (D): H 7.776 7.776 8.383 -0.607 RESID 72 (G): N 107.726 107.726 111.491 -3.765 RESID 72 (G): C 178.008 178.008 175.316 2.692 RESID 72 (G): CA 46.547 46.547 46.630 -0.083 RESID 72 (G): H 8.044 8.044 8.463 -0.419 RESID 73 (M): N 126.964 126.964 118.521 8.443 RESID 73 (M): HA 3.943 3.943 4.373 -0.430 RESID 73 (M): C 176.538 176.538 175.740 0.798 RESID 73 (M): CA 57.148 57.148 56.961 0.187 RESID 73 (M): CB 33.100 33.100 32.430 0.670 RESID 73 (M): H 9.771 9.771 7.923 1.848 RESID 74 (A): N 118.820 118.820 118.416 0.404 RESID 74 (A): HA 4.433 4.433 4.502 -0.069 RESID 74 (A): C 176.198 176.198 177.208 -1.010 RESID 74 (A): CA 51.906 51.906 52.123 -0.217 RESID 74 (A): CB 18.429 18.429 18.706 -0.277 RESID 74 (A): H 7.615 7.615 7.721 -0.106 RESID 75 (T): N 116.102 116.102 116.252 -0.150 RESID 75 (T): HA 3.924 3.924 4.125 -0.201 RESID 75 (T): C 172.789 172.789 174.802 -2.013 RESID 75 (T): CA 65.591 65.591 63.817 1.774 RESID 75 (T): CB 69.653 69.653 69.280 0.373 RESID 76 (A): N 100.620 100.620 119.484 -18.864 RESID 76 (A): HA 4.230 4.230 4.332 -0.102 RESID 76 (A): C 176.221 176.221 175.158 1.063 RESID 76 (A): CA 52.133 52.133 51.613 0.520 RESID 76 (A): CB 19.946 19.946 18.419 1.528 RESID 76 (A): H 8.659 8.659 7.817 0.842 RESID 77 (L): N 120.277 120.277 122.596 -2.319 RESID 77 (L): HA 4.624 4.624 4.289 0.335 RESID 77 (L): C 173.435 173.435 175.267 -1.832 RESID 77 (L): CA 53.403 53.403 55.185 -1.782 RESID 77 (L): CB 46.685 46.685 42.282 4.404 RESID 78 (D): N 120.357 120.357 126.981 -6.624 RESID 78 (D): HA 5.043 5.043 4.860 0.183 RESID 78 (D): C 174.634 174.634 174.863 -0.229 RESID 78 (D): CA 52.979 52.979 53.253 -0.274 RESID 78 (D): CB 45.522 45.522 44.190 1.333 RESID 78 (D): H 8.944 8.944 8.484 0.460 RESID 79 (D): N 116.839 116.839 118.827 -1.988 RESID 79 (D): HA 4.323 4.323 4.374 -0.051 RESID 79 (D): C 177.655 177.655 177.254 0.401 RESID 79 (D): CA 56.459 56.459 55.778 0.681 RESID 79 (D): CB 42.309 42.309 41.042 1.267 RESID 79 (D): H 8.285 8.285 8.478 -0.193 RESID 80 (G): N 115.504 115.504 114.566 0.938 RESID 80 (G): C 174.893 174.893 174.349 0.544 RESID 80 (G): CA 45.111 45.111 45.403 -0.292 RESID 80 (G): H 9.336 9.336 8.477 0.859 RESID 81 (D): N 122.009 122.009 122.116 -0.107 RESID 81 (D): HA 4.840 4.840 4.887 -0.047 RESID 81 (D): C 174.082 174.082 175.106 -1.024 RESID 81 (D): CA 55.734 55.734 53.512 2.222 RESID 81 (D): CB 42.288 42.288 42.789 -0.501 RESID 81 (D): H 8.211 8.211 7.665 0.546 RESID 82 (A): N 119.417 119.417 124.422 -5.005 RESID 82 (A): HA 5.756 5.756 4.727 1.029 RESID 82 (A): C 177.890 177.890 176.360 1.530 RESID 82 (A): CA 49.353 49.353 51.308 -1.955 RESID 82 (A): CB 20.604 20.604 20.552 0.052 RESID 82 (A): H 8.381 8.381 8.427 -0.046 RESID 83 (V): N 127.546 127.546 123.290 4.256 RESID 83 (V): HA 5.182 5.182 4.536 0.646 RESID 83 (V): C 174.987 174.987 175.171 -0.184 RESID 83 (V): CA 60.084 60.084 61.388 -1.304 RESID 83 (V): CB 33.574 33.574 33.185 0.389 RESID 84 (S): N 121.871 121.871 123.899 -2.028 RESID 84 (S): HA 5.373 5.373 5.141 0.232 RESID 84 (S): C 173.165 173.165 173.605 -0.440 RESID 84 (S): CA 56.967 56.967 57.532 -0.566 RESID 84 (S): CB 65.083 65.083 64.204 0.879 RESID 84 (S): H 8.877 8.877 8.311 0.566 RESID 85 (V): N 122.351 122.351 116.834 5.517 RESID 85 (V): HA 4.844 4.844 4.910 -0.066 RESID 85 (V): C 173.953 173.953 173.699 0.254 RESID 85 (V): CA 61.897 61.897 60.313 1.584 RESID 85 (V): CB 33.433 33.433 35.259 -1.826 RESID 86 (F): N 124.445 124.445 121.101 3.344 RESID 86 (F): HA 5.227 5.227 5.159 0.068 RESID 86 (F): C 173.500 173.500 173.530 -0.030 RESID 86 (F): CA 54.164 54.164 54.657 -0.493 RESID 86 (F): CB 40.707 40.707 41.905 -1.198 RESID 86 (F): H 9.174 9.174 9.080 0.094 RESID 87 (P): HA 4.424 4.424 3.493 0.931 RESID 87 (P): CA 61.528 61.528 61.101 0.427 RESID 87 (P): CB 29.027 29.027 30.626 -1.599 RESID 88 (P): HA 4.533 4.533 4.622 -0.089 RESID 88 (P): C 177.397 177.397 177.329 0.068 RESID 88 (P): CA 62.767 62.767 62.533 0.234 RESID 88 (P): CB 32.024 32.024 32.007 0.017 RESID 89 (V): N 122.083 122.083 121.790 0.293 RESID 89 (V): HA 4.002 4.002 3.986 0.016 RESID 89 (V): C 176.198 176.198 176.221 -0.023 RESID 89 (V): CA 62.544 62.544 61.572 0.972 RESID 89 (V): CB 32.544 32.544 31.544 1.000 RESID 90 (A): N 127.234 127.234 122.145 5.089 RESID 90 (A): HA 4.331 4.331 3.901 0.430 RESID 90 (A): C 177.878 177.878 178.176 -0.298 RESID 90 (A): CA 52.508 52.508 52.726 -0.218 RESID 90 (A): CB 19.263 19.263 17.779 1.484 RESID 90 (A): H 8.332 8.332 8.298 0.034 RESID 91 (G): N 109.104 109.104 106.649 2.455 RESID 91 (G): C 173.694 173.694 174.605 -0.911 RESID 91 (G): CA 45.220 45.220 44.640 0.580 RESID 91 (G): H 8.267 8.267 8.484 -0.217 N HA C CA CB H RESID -10 (R): -1.610 -0.146 1.072 1.018 0.491 ----- RESID -9 (D): 3.111 -0.103 -0.906 -1.829 -0.643 0.542 RESID -8 (Y): 4.586 0.519 0.005 -2.847 1.370 -0.013 RESID -7 (K): 5.128 0.121 -0.226 -0.505 2.574 -0.189 RESID -6 (D): 0.046 ----- ----- ----- ----- -0.077 RESID -3 (D): ----- -0.296 -1.398 -0.196 -1.260 ----- RESID -2 (K): -3.247 0.023 -0.534 -1.395 0.443 -0.695 RESID -1 (G): 1.391 ----- 1.004 0.149 ----- 0.384 RESID 0 (V): -0.473 0.330 -0.408 0.584 0.724 0.922 RESID 1 (M): -1.076 -0.417 -2.836 -0.106 1.047 0.332 RESID 2 (E): -4.172 0.289 -0.163 -0.080 1.185 0.434 RESID 3 (L): -1.594 -0.039 0.119 -0.477 0.977 ----- RESID 4 (E): -1.723 -0.062 -1.676 -0.249 1.412 0.092 RESID 5 (L): 0.111 0.424 -1.265 -0.826 1.332 ----- RESID 6 (R): -3.217 0.584 -0.276 -0.832 2.387 ----- RESID 7 (F): -3.882 0.382 0.664 0.263 1.393 0.738 RESID 8 (F): -2.715 -0.125 -1.534 0.390 2.369 -1.247 RESID 9 (A): ----- 0.064 ----- -1.141 0.565 ----- RESID 10 (T): ----- -0.045 0.022 -1.076 0.034 ----- RESID 11 (F): -1.783 0.432 -0.332 -2.496 -1.148 -0.470 RESID 12 (R): 0.858 -0.517 0.047 -0.594 -0.901 ----- RESID 13 (E): 0.112 -0.270 -0.639 0.225 0.392 -0.451 RESID 14 (V): -2.420 -0.153 -0.284 0.180 0.738 ----- RESID 15 (V): -0.255 -0.634 0.228 0.963 0.336 ----- RESID 16 (G): 0.134 ----- -0.250 -0.526 ----- 0.285 RESID 17 (Q): -4.336 -0.063 -1.397 -0.414 0.880 ----- RESID 18 (K): -2.309 -0.429 0.120 2.119 -0.442 -0.162 RESID 19 (S): -1.865 0.842 0.150 -0.912 -1.210 0.053 RESID 20 (I): 2.517 -0.206 0.238 0.390 0.937 ----- RESID 21 (Y): 2.427 0.115 0.091 -0.007 -0.013 0.052 RESID 22 (W): -0.911 0.250 -0.619 -2.022 3.603 0.157 RESID 23 (R): 3.498 0.237 1.188 -0.651 -1.313 ----- RESID 24 (V): -1.931 -0.025 -0.192 0.050 1.152 ----- RESID 25 (D): 2.366 0.340 -0.545 0.817 0.789 -0.305 RESID 26 (D): -0.546 0.090 -0.969 -0.629 -0.522 -0.326 RESID 27 (D): -3.551 0.190 0.901 -2.266 -1.407 0.098 RESID 28 (A): 3.197 0.075 0.578 0.705 -0.466 0.287 RESID 29 (T): 1.602 0.224 1.249 -0.282 2.028 ----- RESID 30 (V): -2.302 -0.180 -0.618 0.569 0.809 ----- RESID 31 (G): 1.623 ----- 0.004 1.578 ----- 0.865 RESID 32 (D): -2.121 -0.005 1.194 0.313 0.390 -0.496 RESID 33 (V): 1.846 0.003 -0.001 0.346 -0.270 ----- RESID 34 (L): 1.579 -0.000 0.262 0.455 0.377 ----- RESID 35 (R): -1.930 -0.104 1.633 1.685 1.326 ----- RESID 36 (S): 2.022 -0.061 0.271 0.737 -0.220 0.481 RESID 37 (L): 1.648 0.019 0.340 0.448 1.499 ----- RESID 38 (E): -1.474 -0.566 -1.230 2.390 0.755 -0.072 RESID 39 (A): -3.893 0.002 0.134 -0.856 0.133 -0.359 RESID 40 (E): 0.339 -0.179 -0.844 0.458 0.047 0.198 RESID 41 (Y): -4.092 0.210 -1.444 -2.361 0.483 -0.546 RESID 42 (D): -0.258 -0.041 1.471 -0.305 -0.699 0.023 RESID 43 (G): -1.026 ----- -0.394 0.793 ----- 0.444 RESID 44 (L): -4.147 -0.015 0.911 0.855 -0.551 ----- RESID 45 (A): 1.903 -0.363 0.972 1.804 -0.655 0.113 RESID 46 (G): -0.737 ----- -0.148 -0.539 ----- -0.428 RESID 47 (R): -0.443 -0.126 -0.421 -0.782 0.327 ----- RESID 48 (L): 2.379 -0.202 1.712 1.532 0.005 ----- RESID 49 (I): -0.027 -0.006 2.448 -0.983 -0.024 ----- RESID 50 (E): 2.413 0.073 0.057 0.029 0.244 0.635 RESID 51 (D): 3.992 -0.113 0.156 0.366 -0.594 0.677 RESID 52 (G): -1.394 ----- -1.470 0.338 ----- -0.157 RESID 53 (E): 0.966 0.049 -2.744 -0.994 1.927 -0.015 RESID 54 (V): 10.382 -0.180 1.198 -0.168 -0.970 ----- RESID 55 (K): -13.924 -0.329 0.024 -0.462 0.371 1.041 RESID 56 (P): ----- -0.385 -0.168 0.188 0.115 ----- RESID 57 (H): -0.243 0.075 -0.213 1.254 -0.442 -0.371 RESID 58 (V): 1.458 0.043 0.819 0.986 -0.888 ----- RESID 59 (N): -2.037 0.286 -0.137 -0.914 1.924 ----- RESID 60 (V): 5.995 0.243 0.591 0.451 -0.834 ----- RESID 61 (L): 1.580 0.242 0.562 -1.195 -1.662 ----- RESID 62 (K): -1.781 0.197 -0.656 0.223 1.969 0.296 RESID 63 (N): 2.454 0.070 0.164 0.380 -0.160 ----- RESID 64 (G): -0.115 ----- -0.749 0.827 ----- -0.218 RESID 65 (R): -1.223 0.215 0.205 0.030 1.048 ----- RESID 66 (E): -1.047 0.010 1.907 1.536 -0.030 0.411 RESID 67 (V): -6.164 0.081 2.272 0.684 -0.277 ----- RESID 68 (V): 6.572 0.281 -0.358 -0.414 -0.769 ----- RESID 69 (H): -0.466 0.335 -0.419 -1.780 0.411 -0.289 RESID 70 (L): 8.434 -0.030 -0.572 1.164 -4.252 ----- RESID 71 (D): -0.615 0.700 0.541 -2.904 2.424 -0.607 RESID 72 (G): -3.765 ----- 2.692 -0.083 ----- -0.419 RESID 73 (M): 8.443 -0.430 0.798 0.187 0.670 1.848 RESID 74 (A): 0.404 -0.069 -1.010 -0.217 -0.277 -0.106 RESID 75 (T): -0.150 -0.201 -2.013 1.774 0.373 ----- RESID 76 (A): -18.864 -0.102 1.063 0.520 1.528 0.842 RESID 77 (L): -2.319 0.335 -1.832 -1.782 4.404 ----- RESID 78 (D): -6.624 0.183 -0.229 -0.274 1.333 0.460 RESID 79 (D): -1.988 -0.051 0.401 0.681 1.267 -0.193 RESID 80 (G): 0.938 ----- 0.544 -0.292 ----- 0.859 RESID 81 (D): -0.107 -0.047 -1.024 2.222 -0.501 0.546 RESID 82 (A): -5.005 1.029 1.530 -1.955 0.052 -0.046 RESID 83 (V): 4.256 0.646 -0.184 -1.304 0.389 ----- RESID 84 (S): -2.028 0.232 -0.440 -0.566 0.879 0.566 RESID 85 (V): 5.517 -0.066 0.254 1.584 -1.826 ----- RESID 86 (F): 3.344 0.068 -0.030 -0.493 -1.198 0.094 RESID 87 (P): ----- 0.931 ----- 0.427 -1.599 ----- RESID 88 (P): ----- -0.089 0.068 0.234 0.017 ----- RESID 89 (V): 0.293 0.016 -0.023 0.972 1.000 ----- RESID 90 (A): 5.089 0.430 -0.298 -0.218 1.484 0.034 RESID 91 (G): 2.455 ----- -0.911 0.580 ----- -0.217 DATA CS_STAT_INFO N RMS: 3.955 ppm Count: 94 Average Difference: 0.176 +/- 3.973 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 110 Average Difference: -0.095 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 98 Average Difference: 0.024 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 100 Average Difference: 0.048 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 89 Average Difference: -0.350 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.787 ppm Count: 94 Average Difference: -0.396 +/- 0.683 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 172.964 1.200 RESID -11 (G): CA 45.228 45.228 44.495 0.733 RESID -10 (R): N 120.532 120.532 121.160 -0.628 RESID -10 (R): HA 4.299 4.299 3.798 0.501 RESID -10 (R): C 175.927 175.927 174.723 1.204 RESID -10 (R): CA 56.069 56.069 56.763 -0.694 RESID -10 (R): CB 30.844 30.844 29.069 1.776 RESID -9 (D): N 121.418 121.418 117.827 3.591 RESID -9 (D): HA 4.572 4.572 4.634 -0.062 RESID -9 (D): C 175.763 175.763 176.821 -1.058 RESID -9 (D): CA 54.247 54.247 54.884 -0.637 RESID -9 (D): CB 41.136 41.136 41.465 -0.329 RESID -9 (D): H 8.390 8.390 8.476 -0.086 RESID -8 (Y): N 120.455 120.455 116.420 4.035 RESID -8 (Y): HA 4.510 4.510 4.087 0.423 RESID -8 (Y): C 175.528 175.528 174.930 0.598 RESID -8 (Y): CA 57.982 57.982 59.314 -1.332 RESID -8 (Y): CB 38.757 38.757 36.619 2.138 RESID -8 (Y): H 8.019 8.019 8.374 -0.355 RESID -7 (K): N 123.104 123.104 117.135 5.969 RESID -7 (K): HA 4.266 4.266 4.422 -0.156 RESID -7 (K): C 176.021 176.021 176.281 -0.260 RESID -7 (K): CA 56.096 56.096 54.628 1.468 RESID -7 (K): CB 33.332 33.332 34.929 -1.597 RESID -7 (K): H 8.163 8.163 7.390 0.773 RESID -6 (D): N 121.396 121.396 119.864 1.532 RESID -6 (D): H 8.237 8.237 8.693 -0.456 RESID -3 (D): HA 4.237 4.237 4.406 -0.169 RESID -3 (D): C 176.256 176.256 177.303 -1.047 RESID -3 (D): CA 54.309 54.309 57.210 -2.901 RESID -3 (D): CB 41.158 41.158 41.076 0.082 RESID -2 (K): N 121.971 121.971 112.942 9.029 RESID -2 (K): HA 4.278 4.278 4.451 -0.173 RESID -2 (K): C 177.138 177.138 175.813 1.325 RESID -2 (K): CA 56.568 56.568 56.798 -0.230 RESID -2 (K): CB 33.057 33.057 32.771 0.286 RESID -2 (K): H 8.011 8.011 7.733 0.278 RESID -1 (G): N 111.332 111.332 110.829 0.503 RESID -1 (G): C 174.094 174.094 173.315 0.779 RESID -1 (G): CA 45.474 45.474 46.020 -0.546 RESID -1 (G): H 8.542 8.542 8.616 -0.074 RESID 0 (V): N 110.402 110.402 110.432 -0.030 RESID 0 (V): HA 5.138 5.138 5.006 0.132 RESID 0 (V): C 173.353 173.353 173.486 -0.133 RESID 0 (V): CA 60.193 60.193 59.578 0.615 RESID 0 (V): CB 72.951 72.951 71.552 1.399 RESID 0 (V): H 8.331 8.331 7.443 0.888 RESID 1 (M): N 118.897 118.897 118.798 0.099 RESID 1 (M): HA 4.813 4.813 4.993 -0.180 RESID 1 (M): C 172.295 172.295 174.363 -2.068 RESID 1 (M): CA 54.284 54.284 54.353 -0.070 RESID 1 (M): CB 35.591 35.591 36.654 -1.063 RESID 1 (M): H 9.373 9.373 8.922 0.451 RESID 2 (E): N 122.636 122.636 123.043 -0.407 RESID 2 (E): HA 5.256 5.256 4.981 0.275 RESID 2 (E): C 174.822 174.822 174.920 -0.098 RESID 2 (E): CA 55.480 55.480 55.311 0.169 RESID 2 (E): CB 32.756 32.756 32.003 0.753 RESID 2 (E): H 9.237 9.237 8.692 0.545 RESID 3 (L): N 125.615 125.615 126.069 -0.454 RESID 3 (L): HA 5.114 5.114 5.050 0.064 RESID 3 (L): C 175.434 175.434 174.979 0.455 RESID 3 (L): CA 52.689 52.689 53.382 -0.693 RESID 3 (L): CB 46.507 46.507 45.852 0.655 RESID 4 (E): N 122.713 122.713 123.836 -1.123 RESID 4 (E): HA 4.459 4.459 4.660 -0.201 RESID 4 (E): C 173.953 173.953 175.409 -1.456 RESID 4 (E): CA 54.465 54.465 54.706 -0.241 RESID 4 (E): CB 31.480 31.480 30.545 0.935 RESID 4 (E): H 8.428 8.428 8.756 -0.328 RESID 5 (L): N 128.582 128.582 128.516 0.066 RESID 5 (L): HA 5.000 5.000 4.600 0.400 RESID 5 (L): C 174.869 174.869 176.217 -1.348 RESID 5 (L): CA 52.387 52.387 53.062 -0.675 RESID 5 (L): CB 42.675 42.675 41.451 1.224 RESID 6 (R): N 120.502 120.502 123.759 -3.257 RESID 6 (R): HA 4.909 4.909 4.366 0.543 RESID 6 (R): C 174.094 174.094 174.439 -0.345 RESID 6 (R): CA 53.958 53.958 54.779 -0.821 RESID 6 (R): CB 33.054 33.054 30.701 2.353 RESID 7 (F): N 118.205 118.205 122.217 -4.012 RESID 7 (F): HA 4.931 4.931 4.554 0.377 RESID 7 (F): C 175.175 175.175 174.496 0.679 RESID 7 (F): CA 57.185 57.185 56.845 0.340 RESID 7 (F): CB 42.438 42.438 41.095 1.343 RESID 7 (F): H 8.097 8.097 7.728 0.369 RESID 8 (F): N 117.421 117.421 119.994 -2.573 RESID 8 (F): HA 4.515 4.515 4.607 -0.092 RESID 8 (F): C 174.270 174.270 175.612 -1.342 RESID 8 (F): CA 57.211 57.211 56.818 0.393 RESID 8 (F): CB 43.500 43.500 41.359 2.141 RESID 8 (F): H 6.785 6.785 7.968 -1.183 RESID 9 (A): HA 4.049 4.049 4.006 0.043 RESID 9 (A): CA 53.403 53.403 54.066 -0.663 RESID 9 (A): CB 17.855 17.855 17.331 0.524 RESID 10 (T): HA 4.049 4.049 4.155 -0.106 RESID 10 (T): C 176.821 176.821 176.829 -0.008 RESID 10 (T): CA 65.403 65.403 66.247 -0.844 RESID 10 (T): CB 68.798 68.798 68.756 0.042 RESID 11 (F): N 116.872 116.872 118.550 -1.678 RESID 11 (F): HA 4.681 4.681 4.351 0.330 RESID 11 (F): C 177.350 177.350 177.425 -0.075 RESID 11 (F): CA 56.351 56.351 58.596 -2.245 RESID 11 (F): CB 36.644 36.644 37.525 -0.881 RESID 11 (F): H 7.454 7.454 7.906 -0.452 RESID 12 (R): N 121.435 121.435 120.747 0.688 RESID 12 (R): HA 3.647 3.647 4.161 -0.514 RESID 12 (R): C 178.114 178.114 177.949 0.165 RESID 12 (R): CA 58.634 58.634 58.947 -0.313 RESID 12 (R): CB 29.291 29.291 30.310 -1.019 RESID 13 (E): N 118.241 118.241 117.814 0.427 RESID 13 (E): HA 3.910 3.910 4.141 -0.231 RESID 13 (E): C 178.360 178.360 178.967 -0.607 RESID 13 (E): CA 58.743 58.743 58.556 0.187 RESID 13 (E): CB 29.027 29.027 28.986 0.041 RESID 13 (E): H 7.312 7.312 7.655 -0.343 RESID 14 (V): N 116.891 116.891 119.609 -2.718 RESID 14 (V): HA 3.666 3.666 3.746 -0.080 RESID 14 (V): C 177.255 177.255 177.149 0.106 RESID 14 (V): CA 65.337 65.337 65.206 0.131 RESID 14 (V): CB 32.309 32.309 31.941 0.368 RESID 15 (V): N 116.993 116.993 116.806 0.187 RESID 15 (V): HA 3.241 3.241 3.669 -0.428 RESID 15 (V): C 177.067 177.067 176.690 0.377 RESID 15 (V): CA 64.321 64.321 62.998 1.323 RESID 15 (V): CB 31.958 31.958 31.599 0.360 RESID 16 (G): N 107.110 107.110 106.933 0.177 RESID 16 (G): C 173.459 173.459 174.015 -0.556 RESID 16 (G): CA 44.966 44.966 45.394 -0.428 RESID 16 (G): H 8.054 8.054 7.601 0.453 RESID 17 (Q): N 114.225 114.225 116.936 -2.711 RESID 17 (Q): HA 4.542 4.542 4.681 -0.139 RESID 17 (Q): C 173.435 173.435 174.412 -0.977 RESID 17 (Q): CA 53.885 53.885 54.294 -0.409 RESID 17 (Q): CB 33.085 33.085 32.508 0.577 RESID 18 (K): N 117.725 117.725 119.474 -1.749 RESID 18 (K): HA 3.990 3.990 4.346 -0.356 RESID 18 (K): C 175.880 175.880 175.937 -0.057 RESID 18 (K): CA 58.852 58.852 56.794 2.058 RESID 18 (K): CB 32.822 32.822 33.370 -0.548 RESID 18 (K): H 8.398 8.398 8.598 -0.200 RESID 19 (S): N 111.541 111.541 114.766 -3.225 RESID 19 (S): HA 5.658 5.658 4.836 0.822 RESID 19 (S): C 173.294 173.294 173.243 0.051 RESID 19 (S): CA 56.604 56.604 57.533 -0.929 RESID 19 (S): CB 65.282 65.282 65.806 -0.524 RESID 19 (S): H 7.552 7.552 7.625 -0.073 RESID 20 (I): N 119.365 119.365 119.102 0.263 RESID 20 (I): HA 4.531 4.531 4.750 -0.219 RESID 20 (I): C 173.388 173.388 173.096 0.292 RESID 20 (I): CA 59.497 59.497 59.190 0.307 RESID 20 (I): CB 42.009 42.009 40.926 1.083 RESID 21 (Y): N 121.568 121.568 119.950 1.618 RESID 21 (Y): HA 5.524 5.524 5.251 0.273 RESID 21 (Y): C 175.927 175.927 175.778 0.149 RESID 21 (Y): CA 57.257 57.257 57.553 -0.296 RESID 21 (Y): CB 39.701 39.701 39.587 0.114 RESID 21 (Y): H 8.568 8.568 8.556 0.011 RESID 22 (W): N 125.691 125.691 126.294 -0.603 RESID 22 (W): HA 5.251 5.251 4.964 0.287 RESID 22 (W): C 174.787 174.787 175.281 -0.494 RESID 22 (W): CA 54.465 54.465 56.520 -2.055 RESID 22 (W): CB 35.215 35.215 32.193 3.022 RESID 22 (W): H 9.178 9.178 9.159 0.019 RESID 23 (R): N 123.824 123.824 121.663 2.161 RESID 23 (R): HA 5.406 5.406 4.921 0.485 RESID 23 (R): C 175.927 175.927 174.618 1.309 RESID 23 (R): CA 55.263 55.263 55.559 -0.296 RESID 23 (R): CB 30.830 30.830 31.344 -0.514 RESID 24 (V): N 118.260 118.260 119.589 -1.329 RESID 24 (V): HA 4.718 4.718 4.371 0.347 RESID 24 (V): C 174.411 174.411 174.043 0.368 RESID 24 (V): CA 58.453 58.453 58.511 -0.058 RESID 24 (V): CB 36.137 36.137 35.809 0.328 RESID 25 (D): N 121.307 121.307 119.058 2.249 RESID 25 (D): HA 4.714 4.714 4.516 0.198 RESID 25 (D): C 176.915 176.915 177.521 -0.606 RESID 25 (D): CA 55.263 55.263 55.314 -0.051 RESID 25 (D): CB 41.924 41.924 41.738 0.186 RESID 25 (D): H 8.344 8.344 8.339 0.005 RESID 26 (D): N 118.495 118.495 123.447 -4.952 RESID 26 (D): HA 4.380 4.380 4.376 0.004 RESID 26 (D): C 175.281 175.281 176.295 -1.014 RESID 26 (D): CA 55.516 55.516 56.536 -1.020 RESID 26 (D): CB 40.022 40.022 40.971 -0.949 RESID 26 (D): H 8.051 8.051 8.570 -0.519 RESID 27 (D): N 116.103 116.103 120.319 -4.216 RESID 27 (D): HA 4.742 4.742 4.561 0.181 RESID 27 (D): C 176.915 176.915 176.072 0.843 RESID 27 (D): CA 52.362 52.362 54.250 -1.888 RESID 27 (D): CB 40.072 40.072 41.627 -1.555 RESID 27 (D): H 7.938 7.938 7.984 -0.046 RESID 28 (A): N 124.052 124.052 121.829 2.223 RESID 28 (A): HA 4.417 4.417 4.222 0.195 RESID 28 (A): C 177.373 177.373 177.434 -0.061 RESID 28 (A): CA 53.403 53.403 52.615 0.788 RESID 28 (A): CB 19.372 19.372 19.358 0.014 RESID 28 (A): H 7.744 7.744 7.263 0.481 RESID 29 (T): N 110.406 110.406 114.560 -4.154 RESID 29 (T): HA 4.930 4.930 4.634 0.296 RESID 29 (T): C 177.067 177.067 175.840 1.227 RESID 29 (T): CA 59.178 59.178 59.140 0.038 RESID 29 (T): CB 73.462 73.462 71.994 1.468 RESID 30 (V): N 119.256 119.256 120.905 -1.649 RESID 30 (V): HA 3.444 3.444 3.677 -0.233 RESID 30 (V): C 177.185 177.185 177.602 -0.417 RESID 30 (V): CA 67.625 67.625 66.740 0.885 RESID 30 (V): CB 32.074 32.074 31.574 0.500 RESID 31 (G): N 107.468 107.468 106.506 0.962 RESID 31 (G): C 175.422 175.422 175.587 -0.165 RESID 31 (G): CA 48.664 48.664 47.182 1.482 RESID 31 (G): H 9.272 9.272 8.141 1.131 RESID 32 (D): N 120.430 120.430 122.110 -1.680 RESID 32 (D): HA 4.413 4.413 4.431 -0.018 RESID 32 (D): C 179.301 179.301 178.236 1.065 RESID 32 (D): CA 57.692 57.692 57.267 0.425 RESID 32 (D): CB 41.204 41.204 40.696 0.508 RESID 32 (D): H 7.459 7.459 8.020 -0.561 RESID 33 (V): N 121.415 121.415 120.010 1.405 RESID 33 (V): HA 3.774 3.774 3.779 -0.005 RESID 33 (V): C 178.067 178.067 178.100 -0.033 RESID 33 (V): CA 66.792 66.792 66.501 0.291 RESID 33 (V): CB 31.618 31.618 31.943 -0.325 RESID 34 (L): N 118.789 118.789 117.286 1.503 RESID 34 (L): HA 3.990 3.990 4.004 -0.014 RESID 34 (L): C 178.878 178.878 178.604 0.274 RESID 34 (L): CA 58.381 58.381 58.034 0.347 RESID 34 (L): CB 40.896 40.896 40.582 0.314 RESID 35 (R): N 118.530 118.530 119.835 -1.305 RESID 35 (R): HA 3.863 3.863 3.960 -0.097 RESID 35 (R): C 180.276 180.276 178.481 1.795 RESID 35 (R): CA 60.258 60.258 58.616 1.642 RESID 35 (R): CB 30.798 30.798 29.334 1.464 RESID 36 (S): N 117.304 117.304 115.333 1.971 RESID 36 (S): HA 4.392 4.392 4.399 -0.007 RESID 36 (S): C 177.009 177.009 176.428 0.581 RESID 36 (S): CA 62.477 62.477 61.788 0.689 RESID 36 (S): CB 63.051 63.051 63.331 -0.280 RESID 36 (S): H 8.312 8.312 7.744 0.568 RESID 37 (L): N 124.397 124.397 121.710 2.687 RESID 37 (L): HA 4.226 4.226 4.237 -0.011 RESID 37 (L): C 178.642 178.642 178.845 -0.203 RESID 37 (L): CA 58.453 58.453 57.747 0.706 RESID 37 (L): CB 42.606 42.606 41.212 1.394 RESID 38 (E): N 116.114 116.114 118.473 -2.359 RESID 38 (E): HA 3.721 3.721 4.468 -0.747 RESID 38 (E): C 176.950 176.950 177.820 -0.870 RESID 38 (E): CA 61.020 61.020 58.263 2.757 RESID 38 (E): CB 29.735 29.735 28.704 1.031 RESID 38 (E): H 7.766 7.766 7.833 -0.067 RESID 39 (A): N 117.203 117.203 121.113 -3.910 RESID 39 (A): HA 4.217 4.217 4.227 -0.010 RESID 39 (A): C 178.901 178.901 179.012 -0.111 RESID 39 (A): CA 53.403 53.403 54.269 -0.866 RESID 39 (A): CB 18.828 18.828 18.594 0.234 RESID 39 (A): H 7.402 7.402 7.551 -0.149 RESID 40 (E): N 117.510 117.510 117.454 0.056 RESID 40 (E): HA 4.124 4.124 4.343 -0.219 RESID 40 (E): C 176.386 176.386 176.929 -0.543 RESID 40 (E): CA 57.402 57.402 57.173 0.229 RESID 40 (E): CB 31.003 31.003 30.957 0.046 RESID 40 (E): H 7.897 7.897 7.841 0.056 RESID 41 (Y): N 116.741 116.741 120.303 -3.562 RESID 41 (Y): HA 4.645 4.645 4.483 0.162 RESID 41 (Y): C 175.457 175.457 176.782 -1.325 RESID 41 (Y): CA 56.423 56.423 58.253 -1.830 RESID 41 (Y): CB 38.479 38.479 38.231 0.248 RESID 41 (Y): H 7.835 7.835 8.385 -0.550 RESID 42 (D): N 126.302 126.302 126.290 0.012 RESID 42 (D): HA 4.417 4.417 4.459 -0.042 RESID 42 (D): C 179.254 179.254 178.010 1.244 RESID 42 (D): CA 57.366 57.366 57.823 -0.457 RESID 42 (D): CB 40.246 40.246 41.000 -0.754 RESID 42 (D): H 8.762 8.762 8.816 -0.054 RESID 43 (G): N 104.595 104.595 106.827 -2.232 RESID 43 (G): C 173.988 173.988 174.996 -1.008 RESID 43 (G): CA 46.163 46.163 46.021 0.142 RESID 43 (G): H 9.069 9.069 8.776 0.293 RESID 44 (L): N 115.649 115.649 120.106 -4.457 RESID 44 (L): HA 4.322 4.322 4.250 0.072 RESID 44 (L): C 176.456 176.456 175.771 0.685 RESID 44 (L): CA 53.890 53.890 52.899 0.991 RESID 44 (L): CB 41.668 41.668 42.248 -0.580 RESID 45 (A): N 124.270 124.270 122.996 1.274 RESID 45 (A): HA 3.929 3.929 4.250 -0.321 RESID 45 (A): C 179.042 179.042 178.193 0.849 RESID 45 (A): CA 54.418 54.418 53.721 0.697 RESID 45 (A): CB 17.958 17.958 18.771 -0.813 RESID 45 (A): H 7.330 7.330 7.216 0.114 RESID 46 (G): N 111.754 111.754 112.272 -0.518 RESID 46 (G): C 174.446 174.446 175.585 -1.139 RESID 46 (G): CA 46.018 46.018 46.490 -0.472 RESID 46 (G): H 8.393 8.393 8.622 -0.229 RESID 47 (R): N 116.125 116.125 119.508 -3.383 RESID 47 (R): HA 4.470 4.470 4.428 0.042 RESID 47 (R): C 175.398 175.398 175.809 -0.411 RESID 47 (R): CA 56.061 56.061 57.345 -1.284 RESID 47 (R): CB 31.618 31.618 30.221 1.397 RESID 48 (L): N 117.031 117.031 111.955 5.076 RESID 48 (L): HA 4.694 4.694 4.920 -0.226 RESID 48 (L): C 176.491 176.491 174.519 1.972 RESID 48 (L): CA 56.051 56.051 53.803 2.248 RESID 48 (L): CB 43.263 43.263 43.353 -0.090 RESID 49 (I): N 118.516 118.516 119.412 -0.896 RESID 49 (I): HA 4.694 4.694 4.798 -0.104 RESID 49 (I): C 176.092 176.092 173.908 2.184 RESID 49 (I): CA 59.214 59.214 60.332 -1.118 RESID 49 (I): CB 41.469 41.469 41.658 -0.189 RESID 50 (E): N 127.173 127.173 126.593 0.580 RESID 50 (E): HA 4.498 4.498 4.699 -0.201 RESID 50 (E): C 175.116 175.116 175.369 -0.253 RESID 50 (E): CA 56.169 56.169 55.012 1.157 RESID 50 (E): CB 34.051 34.051 33.375 0.676 RESID 50 (E): H 9.208 9.208 8.574 0.634 RESID 51 (D): N 129.393 129.393 127.461 1.932 RESID 51 (D): HA 4.294 4.294 4.348 -0.054 RESID 51 (D): C 175.986 175.986 176.070 -0.084 RESID 51 (D): CA 55.480 55.480 54.840 0.639 RESID 51 (D): CB 39.612 39.612 40.569 -0.957 RESID 51 (D): H 9.539 9.539 9.019 0.520 RESID 52 (G): N 102.951 102.951 102.771 0.180 RESID 52 (G): C 172.377 172.377 174.230 -1.853 RESID 52 (G): CA 45.800 45.800 45.399 0.401 RESID 52 (G): H 8.255 8.255 8.426 -0.171 RESID 53 (E): N 119.826 119.826 118.290 1.536 RESID 53 (E): HA 4.791 4.791 4.673 0.118 RESID 53 (E): C 174.634 174.634 177.424 -2.790 RESID 53 (E): CA 53.522 53.522 54.558 -1.036 RESID 53 (E): CB 33.433 33.433 31.767 1.666 RESID 53 (E): H 7.542 7.542 7.672 -0.130 RESID 54 (V): N 122.950 122.950 115.034 7.916 RESID 54 (V): HA 3.827 3.827 3.874 -0.047 RESID 54 (V): C 177.173 177.173 176.090 1.083 RESID 54 (V): CA 64.435 64.435 65.165 -0.730 RESID 54 (V): CB 31.344 31.344 32.551 -1.207 RESID 55 (K): N 101.377 101.377 114.406 -13.029 RESID 55 (K): HA 4.108 4.108 4.442 -0.334 RESID 55 (K): C 173.830 173.830 173.903 -0.073 RESID 55 (K): CA 55.180 55.180 55.656 -0.476 RESID 55 (K): CB 33.343 33.343 33.582 -0.239 RESID 55 (K): H 8.510 8.510 7.849 0.661 RESID 56 (P): HA 4.061 4.061 4.453 -0.392 RESID 56 (P): C 176.656 176.656 176.804 -0.148 RESID 56 (P): CA 64.652 64.652 63.916 0.736 RESID 56 (P): CB 31.622 31.622 32.187 -0.565 RESID 57 (H): N 113.983 113.983 116.054 -2.071 RESID 57 (H): HA 4.136 4.136 4.154 -0.018 RESID 57 (H): C 174.364 174.364 174.522 -0.158 RESID 57 (H): CA 58.321 58.321 57.459 0.862 RESID 57 (H): CB 27.884 27.884 28.841 -0.957 RESID 57 (H): H 8.291 8.291 8.481 -0.190 RESID 58 (V): N 122.302 122.302 120.211 2.091 RESID 58 (V): HA 4.132 4.132 3.972 0.160 RESID 58 (V): C 175.351 175.351 174.811 0.540 RESID 58 (V): CA 63.383 63.383 63.220 0.163 RESID 58 (V): CB 31.882 31.882 32.616 -0.734 RESID 59 (N): N 126.310 126.310 126.919 -0.609 RESID 59 (N): HA 5.190 5.190 4.892 0.298 RESID 59 (N): C 173.588 173.588 173.686 -0.098 RESID 59 (N): CA 51.879 51.879 52.480 -0.601 RESID 59 (N): CB 40.784 40.784 39.524 1.260 RESID 60 (V): N 124.311 124.311 119.513 4.798 RESID 60 (V): HA 5.247 5.247 4.659 0.588 RESID 60 (V): C 174.893 174.893 174.276 0.617 RESID 60 (V): CA 60.701 60.701 60.682 0.019 RESID 60 (V): CB 33.570 33.570 33.372 0.198 RESID 61 (L): N 126.125 126.125 127.318 -1.193 RESID 61 (L): HA 5.247 5.247 4.896 0.351 RESID 61 (L): C 175.868 175.868 175.696 0.172 RESID 61 (L): CA 52.906 52.906 53.810 -0.904 RESID 61 (L): CB 44.458 44.458 45.446 -0.988 RESID 62 (K): N 121.151 121.151 121.784 -0.633 RESID 62 (K): HA 4.877 4.877 4.597 0.280 RESID 62 (K): C 176.139 176.139 176.441 -0.302 RESID 62 (K): CA 54.719 54.719 54.903 -0.184 RESID 62 (K): CB 34.653 34.653 33.294 1.359 RESID 62 (K): H 9.120 9.120 8.684 0.436 RESID 63 (N): N 128.748 128.748 127.628 1.120 RESID 63 (N): HA 4.494 4.494 4.466 0.028 RESID 63 (N): C 175.492 175.492 175.320 0.172 RESID 63 (N): CA 54.501 54.501 54.360 0.141 RESID 63 (N): CB 37.234 37.234 37.111 0.123 RESID 64 (G): N 101.502 101.502 103.064 -1.562 RESID 64 (G): C 173.106 173.106 173.539 -0.433 RESID 64 (G): CA 45.764 45.764 45.073 0.691 RESID 64 (G): H 8.052 8.052 8.820 -0.768 RESID 65 (R): N 121.729 121.729 122.529 -0.800 RESID 65 (R): HA 4.689 4.689 4.537 0.152 RESID 65 (R): C 175.328 175.328 175.289 0.039 RESID 65 (R): CA 54.211 54.211 53.789 0.421 RESID 65 (R): CB 32.167 32.167 31.289 0.878 RESID 66 (E): N 127.198 127.198 129.072 -1.874 RESID 66 (E): HA 4.409 4.409 4.392 0.017 RESID 66 (E): C 179.312 179.312 177.375 1.937 RESID 66 (E): CA 57.945 57.945 56.626 1.319 RESID 66 (E): CB 29.977 29.977 30.116 -0.139 RESID 66 (E): H 9.505 9.505 9.164 0.341 RESID 67 (V): N 117.696 117.696 125.327 -7.631 RESID 67 (V): HA 4.095 4.095 4.037 0.058 RESID 67 (V): C 179.019 179.019 176.439 2.580 RESID 67 (V): CA 65.160 65.160 64.379 0.781 RESID 67 (V): CB 31.047 31.047 30.464 0.583 RESID 68 (V): N 121.124 121.124 115.353 5.771 RESID 68 (V): HA 4.014 4.014 3.834 0.180 RESID 68 (V): C 176.104 176.104 176.498 -0.394 RESID 68 (V): CA 64.067 64.067 64.265 -0.198 RESID 68 (V): CB 30.867 30.867 31.390 -0.523 RESID 69 (H): N 117.992 117.992 116.692 1.300 RESID 69 (H): HA 4.897 4.897 4.607 0.290 RESID 69 (H): C 175.034 175.034 175.374 -0.340 RESID 69 (H): CA 55.734 55.734 57.429 -1.695 RESID 69 (H): CB 30.639 30.639 30.344 0.295 RESID 69 (H): H 7.347 7.347 7.786 -0.439 RESID 70 (L): N 123.360 123.360 114.599 8.761 RESID 70 (L): HA 4.742 4.742 4.700 0.042 RESID 70 (L): C 175.116 175.116 175.468 -0.352 RESID 70 (L): CA 53.631 53.631 52.971 0.660 RESID 70 (L): CB 39.893 39.893 43.535 -3.642 RESID 71 (D): N 120.898 120.898 121.513 -0.615 RESID 71 (D): HA 5.231 5.231 4.596 0.635 RESID 71 (D): C 176.809 176.809 176.345 0.464 RESID 71 (D): CA 53.051 53.051 55.873 -2.821 RESID 71 (D): CB 42.738 42.738 40.492 2.246 RESID 71 (D): H 7.776 7.776 8.386 -0.610 RESID 72 (G): N 107.726 107.726 111.627 -3.901 RESID 72 (G): C 178.008 178.008 175.334 2.674 RESID 72 (G): CA 46.547 46.547 46.421 0.126 RESID 72 (G): H 8.044 8.044 8.495 -0.451 RESID 73 (M): N 126.964 126.964 119.119 7.845 RESID 73 (M): HA 3.943 3.943 4.447 -0.504 RESID 73 (M): C 176.538 176.538 175.490 1.048 RESID 73 (M): CA 57.148 57.148 57.455 -0.307 RESID 73 (M): CB 33.100 33.100 32.638 0.462 RESID 73 (M): H 9.771 9.771 7.868 1.903 RESID 74 (A): N 118.820 118.820 115.742 3.078 RESID 74 (A): HA 4.433 4.433 4.493 -0.060 RESID 74 (A): C 176.198 176.198 176.238 -0.040 RESID 74 (A): CA 51.906 51.906 51.891 0.015 RESID 74 (A): CB 18.429 18.429 18.458 -0.029 RESID 74 (A): H 7.615 7.615 7.760 -0.145 RESID 75 (T): N 116.102 116.102 114.409 1.693 RESID 75 (T): HA 3.924 3.924 4.220 -0.296 RESID 75 (T): C 172.789 172.789 174.635 -1.846 RESID 75 (T): CA 65.591 65.591 63.852 1.739 RESID 75 (T): CB 69.653 69.653 69.305 0.348 RESID 76 (A): N 100.620 100.620 122.581 -21.961 RESID 76 (A): HA 4.230 4.230 4.409 -0.179 RESID 76 (A): C 176.221 176.221 176.096 0.125 RESID 76 (A): CA 52.133 52.133 52.230 -0.097 RESID 76 (A): CB 19.946 19.946 19.102 0.844 RESID 76 (A): H 8.659 8.659 8.150 0.509 RESID 77 (L): N 120.277 120.277 121.243 -0.966 RESID 77 (L): HA 4.624 4.624 4.320 0.304 RESID 77 (L): C 173.435 173.435 174.916 -1.481 RESID 77 (L): CA 53.403 53.403 55.421 -2.018 RESID 77 (L): CB 46.685 46.685 42.314 4.371 RESID 78 (D): N 120.357 120.357 124.010 -3.653 RESID 78 (D): HA 5.043 5.043 4.746 0.297 RESID 78 (D): C 174.634 174.634 174.863 -0.229 RESID 78 (D): CA 52.979 52.979 52.681 0.298 RESID 78 (D): CB 45.522 45.522 43.980 1.542 RESID 78 (D): H 8.944 8.944 7.994 0.950 RESID 79 (D): N 116.839 116.839 120.123 -3.284 RESID 79 (D): HA 4.323 4.323 4.345 -0.022 RESID 79 (D): C 177.655 177.655 177.564 0.091 RESID 79 (D): CA 56.459 56.459 55.797 0.662 RESID 79 (D): CB 42.309 42.309 40.968 1.341 RESID 79 (D): H 8.285 8.285 8.530 -0.245 RESID 80 (G): N 115.504 115.504 113.072 2.432 RESID 80 (G): C 174.893 174.893 174.232 0.661 RESID 80 (G): CA 45.111 45.111 45.177 -0.066 RESID 80 (G): H 9.336 9.336 8.701 0.635 RESID 81 (D): N 122.009 122.009 120.969 1.040 RESID 81 (D): HA 4.840 4.840 4.762 0.078 RESID 81 (D): C 174.082 174.082 174.598 -0.516 RESID 81 (D): CA 55.734 55.734 53.524 2.210 RESID 81 (D): CB 42.288 42.288 42.654 -0.366 RESID 81 (D): H 8.211 8.211 7.776 0.435 RESID 82 (A): N 119.417 119.417 123.574 -4.157 RESID 82 (A): HA 5.756 5.756 4.974 0.782 RESID 82 (A): C 177.890 177.890 176.375 1.515 RESID 82 (A): CA 49.353 49.353 51.239 -1.886 RESID 82 (A): CB 20.604 20.604 20.519 0.085 RESID 82 (A): H 8.381 8.381 8.494 -0.113 RESID 83 (V): N 127.546 127.546 125.585 1.961 RESID 83 (V): HA 5.182 5.182 4.348 0.834 RESID 83 (V): C 174.987 174.987 175.475 -0.488 RESID 83 (V): CA 60.084 60.084 61.280 -1.196 RESID 83 (V): CB 33.574 33.574 31.285 2.289 RESID 84 (S): N 121.871 121.871 123.979 -2.108 RESID 84 (S): HA 5.373 5.373 5.102 0.271 RESID 84 (S): C 173.165 173.165 173.921 -0.756 RESID 84 (S): CA 56.967 56.967 57.856 -0.889 RESID 84 (S): CB 65.083 65.083 64.543 0.540 RESID 84 (S): H 8.877 8.877 8.576 0.301 RESID 85 (V): N 122.351 122.351 115.538 6.813 RESID 85 (V): HA 4.844 4.844 5.043 -0.199 RESID 85 (V): C 173.953 173.953 173.714 0.239 RESID 85 (V): CA 61.897 61.897 60.671 1.226 RESID 85 (V): CB 33.433 33.433 35.560 -2.127 RESID 86 (F): N 124.445 124.445 119.877 4.568 RESID 86 (F): HA 5.227 5.227 5.203 0.024 RESID 86 (F): C 173.500 173.500 173.552 -0.052 RESID 86 (F): CA 54.164 54.164 54.574 -0.410 RESID 86 (F): CB 40.707 40.707 42.112 -1.405 RESID 86 (F): H 9.174 9.174 8.923 0.251 RESID 87 (P): HA 4.424 4.424 3.403 1.021 RESID 87 (P): CA 61.528 61.528 61.031 0.497 RESID 87 (P): CB 29.027 29.027 30.680 -1.653 RESID 88 (P): HA 4.533 4.533 4.507 0.026 RESID 88 (P): C 177.397 177.397 177.274 0.123 RESID 88 (P): CA 62.767 62.767 63.006 -0.239 RESID 88 (P): CB 32.024 32.024 31.835 0.189 RESID 89 (V): N 122.083 122.083 118.209 3.874 RESID 89 (V): HA 4.002 4.002 4.266 -0.264 RESID 89 (V): C 176.198 176.198 175.375 0.823 RESID 89 (V): CA 62.544 62.544 62.291 0.253 RESID 89 (V): CB 32.544 32.544 32.340 0.203 RESID 90 (A): N 127.234 127.234 122.230 5.004 RESID 90 (A): HA 4.331 4.331 4.644 -0.313 RESID 90 (A): C 177.878 177.878 175.837 2.041 RESID 90 (A): CA 52.508 52.508 51.361 1.147 RESID 90 (A): CB 19.263 19.263 20.221 -0.958 RESID 90 (A): H 8.332 8.332 7.666 0.666 RESID 91 (G): N 109.104 109.104 107.397 1.707 RESID 91 (G): C 173.694 173.694 174.628 -0.934 RESID 91 (G): CA 45.220 45.220 44.480 0.740 RESID 91 (G): H 8.267 8.267 8.183 0.084 N HA C CA CB H RESID -10 (R): -0.628 0.501 1.204 -0.694 1.776 ----- RESID -9 (D): 3.591 -0.062 -1.058 -0.637 -0.329 -0.086 RESID -8 (Y): 4.035 0.423 0.598 -1.332 2.138 -0.355 RESID -7 (K): 5.969 -0.156 -0.260 1.468 -1.597 0.773 RESID -6 (D): 1.532 ----- ----- ----- ----- -0.456 RESID -3 (D): ----- -0.169 -1.047 -2.901 0.082 ----- RESID -2 (K): 9.029 -0.173 1.325 -0.230 0.286 0.278 RESID -1 (G): 0.503 ----- 0.779 -0.546 ----- -0.074 RESID 0 (V): -0.030 0.132 -0.133 0.615 1.399 0.888 RESID 1 (M): 0.099 -0.180 -2.068 -0.070 -1.063 0.451 RESID 2 (E): -0.407 0.275 -0.098 0.169 0.753 0.545 RESID 3 (L): -0.454 0.064 0.455 -0.693 0.655 ----- RESID 4 (E): -1.123 -0.201 -1.456 -0.241 0.935 -0.328 RESID 5 (L): 0.066 0.400 -1.348 -0.675 1.224 ----- RESID 6 (R): -3.257 0.543 -0.345 -0.821 2.353 ----- RESID 7 (F): -4.012 0.377 0.679 0.340 1.343 0.369 RESID 8 (F): -2.573 -0.092 -1.342 0.393 2.141 -1.183 RESID 9 (A): ----- 0.043 ----- -0.663 0.524 ----- RESID 10 (T): ----- -0.106 -0.008 -0.844 0.042 ----- RESID 11 (F): -1.678 0.330 -0.075 -2.245 -0.881 -0.452 RESID 12 (R): 0.688 -0.514 0.165 -0.313 -1.019 ----- RESID 13 (E): 0.427 -0.231 -0.607 0.187 0.041 -0.343 RESID 14 (V): -2.718 -0.080 0.106 0.131 0.368 ----- RESID 15 (V): 0.187 -0.428 0.377 1.323 0.360 ----- RESID 16 (G): 0.177 ----- -0.556 -0.428 ----- 0.453 RESID 17 (Q): -2.711 -0.139 -0.977 -0.409 0.577 ----- RESID 18 (K): -1.749 -0.356 -0.057 2.058 -0.548 -0.200 RESID 19 (S): -3.225 0.822 0.051 -0.929 -0.524 -0.073 RESID 20 (I): 0.263 -0.219 0.292 0.307 1.083 ----- RESID 21 (Y): 1.618 0.273 0.149 -0.296 0.114 0.011 RESID 22 (W): -0.603 0.287 -0.494 -2.055 3.022 0.019 RESID 23 (R): 2.161 0.485 1.309 -0.296 -0.514 ----- RESID 24 (V): -1.329 0.347 0.368 -0.058 0.328 ----- RESID 25 (D): 2.249 0.198 -0.606 -0.051 0.186 0.005 RESID 26 (D): -4.952 0.004 -1.014 -1.020 -0.949 -0.519 RESID 27 (D): -4.216 0.181 0.843 -1.888 -1.555 -0.046 RESID 28 (A): 2.223 0.195 -0.061 0.788 0.014 0.481 RESID 29 (T): -4.154 0.296 1.227 0.038 1.468 ----- RESID 30 (V): -1.649 -0.233 -0.417 0.885 0.500 ----- RESID 31 (G): 0.962 ----- -0.165 1.482 ----- 1.131 RESID 32 (D): -1.680 -0.018 1.065 0.425 0.508 -0.561 RESID 33 (V): 1.405 -0.005 -0.033 0.291 -0.325 ----- RESID 34 (L): 1.503 -0.014 0.274 0.347 0.314 ----- RESID 35 (R): -1.305 -0.097 1.795 1.642 1.464 ----- RESID 36 (S): 1.971 -0.007 0.581 0.689 -0.280 0.568 RESID 37 (L): 2.687 -0.011 -0.203 0.706 1.394 ----- RESID 38 (E): -2.359 -0.747 -0.870 2.757 1.031 -0.067 RESID 39 (A): -3.910 -0.010 -0.111 -0.866 0.234 -0.149 RESID 40 (E): 0.056 -0.219 -0.543 0.229 0.046 0.056 RESID 41 (Y): -3.562 0.162 -1.325 -1.830 0.248 -0.550 RESID 42 (D): 0.012 -0.042 1.244 -0.457 -0.754 -0.054 RESID 43 (G): -2.232 ----- -1.008 0.142 ----- 0.293 RESID 44 (L): -4.457 0.072 0.685 0.991 -0.580 ----- RESID 45 (A): 1.274 -0.321 0.849 0.697 -0.813 0.114 RESID 46 (G): -0.518 ----- -1.139 -0.472 ----- -0.229 RESID 47 (R): -3.383 0.042 -0.411 -1.284 1.397 ----- RESID 48 (L): 5.076 -0.226 1.972 2.248 -0.090 ----- RESID 49 (I): -0.896 -0.104 2.184 -1.118 -0.189 ----- RESID 50 (E): 0.580 -0.201 -0.253 1.157 0.676 0.634 RESID 51 (D): 1.932 -0.054 -0.084 0.639 -0.957 0.520 RESID 52 (G): 0.180 ----- -1.853 0.401 ----- -0.171 RESID 53 (E): 1.536 0.118 -2.790 -1.036 1.666 -0.130 RESID 54 (V): 7.916 -0.047 1.083 -0.730 -1.207 ----- RESID 55 (K): -13.029 -0.334 -0.073 -0.476 -0.239 0.661 RESID 56 (P): ----- -0.392 -0.148 0.736 -0.565 ----- RESID 57 (H): -2.071 -0.018 -0.158 0.862 -0.957 -0.190 RESID 58 (V): 2.091 0.160 0.540 0.163 -0.734 ----- RESID 59 (N): -0.609 0.298 -0.098 -0.601 1.260 ----- RESID 60 (V): 4.798 0.588 0.617 0.019 0.198 ----- RESID 61 (L): -1.193 0.351 0.172 -0.904 -0.988 ----- RESID 62 (K): -0.633 0.280 -0.302 -0.184 1.359 0.436 RESID 63 (N): 1.120 0.028 0.172 0.141 0.123 ----- RESID 64 (G): -1.562 ----- -0.433 0.691 ----- -0.768 RESID 65 (R): -0.800 0.152 0.039 0.421 0.878 ----- RESID 66 (E): -1.874 0.017 1.937 1.319 -0.139 0.341 RESID 67 (V): -7.631 0.058 2.580 0.781 0.583 ----- RESID 68 (V): 5.771 0.180 -0.394 -0.198 -0.523 ----- RESID 69 (H): 1.300 0.290 -0.340 -1.695 0.295 -0.439 RESID 70 (L): 8.761 0.042 -0.352 0.660 -3.642 ----- RESID 71 (D): -0.615 0.635 0.464 -2.821 2.246 -0.610 RESID 72 (G): -3.901 ----- 2.674 0.126 ----- -0.451 RESID 73 (M): 7.845 -0.504 1.048 -0.307 0.462 1.903 RESID 74 (A): 3.078 -0.060 -0.040 0.015 -0.029 -0.145 RESID 75 (T): 1.693 -0.296 -1.846 1.739 0.348 ----- RESID 76 (A): -21.961 -0.179 0.125 -0.097 0.844 0.509 RESID 77 (L): -0.966 0.304 -1.481 -2.018 4.371 ----- RESID 78 (D): -3.653 0.297 -0.229 0.298 1.542 0.950 RESID 79 (D): -3.284 -0.022 0.091 0.662 1.341 -0.245 RESID 80 (G): 2.432 ----- 0.661 -0.066 ----- 0.635 RESID 81 (D): 1.040 0.078 -0.516 2.210 -0.366 0.435 RESID 82 (A): -4.157 0.782 1.515 -1.886 0.085 -0.113 RESID 83 (V): 1.961 0.834 -0.488 -1.196 2.289 ----- RESID 84 (S): -2.108 0.271 -0.756 -0.889 0.540 0.301 RESID 85 (V): 6.813 -0.199 0.239 1.226 -2.127 ----- RESID 86 (F): 4.568 0.024 -0.052 -0.410 -1.405 0.251 RESID 87 (P): ----- 1.021 ----- 0.497 -1.653 ----- RESID 88 (P): ----- 0.026 0.123 -0.239 0.189 ----- RESID 89 (V): 3.874 -0.264 0.823 0.253 0.203 ----- RESID 90 (A): 5.004 -0.313 2.041 1.147 -0.958 0.666 RESID 91 (G): 1.707 ----- -0.934 0.740 ----- 0.084 DATA CS_STAT_INFO N RMS: 4.135 ppm Count: 94 Average Difference: 0.107 +/- 4.156 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 110 Average Difference: -0.101 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 98 Average Difference: -0.054 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 100 Average Difference: 0.031 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 89 Average Difference: -0.262 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 94 Average Difference: -0.377 +/- 0.681 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 173.947 0.217 RESID -11 (G): CA 45.228 45.228 44.364 0.864 RESID -10 (R): N 120.532 120.532 120.550 -0.018 RESID -10 (R): HA 4.299 4.299 4.107 0.192 RESID -10 (R): C 175.927 175.927 175.112 0.815 RESID -10 (R): CA 56.069 56.069 56.492 -0.423 RESID -10 (R): CB 30.844 30.844 28.691 2.153 RESID -9 (D): N 121.418 121.418 121.975 -0.557 RESID -9 (D): HA 4.572 4.572 4.856 -0.284 RESID -9 (D): C 175.763 175.763 176.114 -0.351 RESID -9 (D): CA 54.247 54.247 53.922 0.325 RESID -9 (D): CB 41.136 41.136 40.258 0.878 RESID -9 (D): H 8.390 8.390 8.864 -0.474 RESID -8 (Y): N 120.455 120.455 123.398 -2.943 RESID -8 (Y): HA 4.510 4.510 4.447 0.063 RESID -8 (Y): C 175.528 175.528 174.829 0.699 RESID -8 (Y): CA 57.982 57.982 56.483 1.498 RESID -8 (Y): CB 38.757 38.757 36.372 2.385 RESID -8 (Y): H 8.019 8.019 8.108 -0.089 RESID -7 (K): N 123.104 123.104 118.494 4.610 RESID -7 (K): HA 4.266 4.266 4.530 -0.264 RESID -7 (K): C 176.021 176.021 173.968 2.053 RESID -7 (K): CA 56.096 56.096 54.381 1.715 RESID -7 (K): CB 33.332 33.332 33.956 -0.624 RESID -7 (K): H 8.163 8.163 7.664 0.499 RESID -6 (D): N 121.396 121.396 119.980 1.416 RESID -6 (D): H 8.237 8.237 8.378 -0.141 RESID -3 (D): HA 4.237 4.237 4.691 -0.454 RESID -3 (D): C 176.256 176.256 175.023 1.233 RESID -3 (D): CA 54.309 54.309 53.295 1.014 RESID -3 (D): CB 41.158 41.158 42.782 -1.624 RESID -2 (K): N 121.971 121.971 121.875 0.096 RESID -2 (K): HA 4.278 4.278 4.431 -0.153 RESID -2 (K): C 177.138 177.138 176.411 0.727 RESID -2 (K): CA 56.568 56.568 56.838 -0.270 RESID -2 (K): CB 33.057 33.057 34.314 -1.257 RESID -2 (K): H 8.011 8.011 8.464 -0.453 RESID -1 (G): N 111.332 111.332 109.305 2.027 RESID -1 (G): C 174.094 174.094 173.784 0.310 RESID -1 (G): CA 45.474 45.474 45.787 -0.313 RESID -1 (G): H 8.542 8.542 8.472 0.070 RESID 0 (V): N 110.402 110.402 112.982 -2.580 RESID 0 (V): HA 5.138 5.138 4.426 0.712 RESID 0 (V): C 173.353 173.353 174.585 -1.232 RESID 0 (V): CA 60.193 60.193 60.701 -0.508 RESID 0 (V): CB 72.951 72.951 69.792 3.159 RESID 0 (V): H 8.331 8.331 7.491 0.840 RESID 1 (M): N 118.897 118.897 121.315 -2.418 RESID 1 (M): HA 4.813 4.813 5.059 -0.246 RESID 1 (M): C 172.295 172.295 174.776 -2.481 RESID 1 (M): CA 54.284 54.284 54.587 -0.303 RESID 1 (M): CB 35.591 35.591 35.068 0.523 RESID 1 (M): H 9.373 9.373 8.723 0.650 RESID 2 (E): N 122.636 122.636 124.796 -2.160 RESID 2 (E): HA 5.256 5.256 4.893 0.363 RESID 2 (E): C 174.822 174.822 174.900 -0.078 RESID 2 (E): CA 55.480 55.480 55.426 0.054 RESID 2 (E): CB 32.756 32.756 31.942 0.814 RESID 2 (E): H 9.237 9.237 8.829 0.408 RESID 3 (L): N 125.615 125.615 125.837 -0.222 RESID 3 (L): HA 5.114 5.114 5.011 0.103 RESID 3 (L): C 175.434 175.434 175.166 0.268 RESID 3 (L): CA 52.689 52.689 53.383 -0.695 RESID 3 (L): CB 46.507 46.507 45.867 0.640 RESID 4 (E): N 122.713 122.713 123.994 -1.281 RESID 4 (E): HA 4.459 4.459 4.731 -0.272 RESID 4 (E): C 173.953 173.953 175.707 -1.754 RESID 4 (E): CA 54.465 54.465 54.788 -0.324 RESID 4 (E): CB 31.480 31.480 30.441 1.039 RESID 4 (E): H 8.428 8.428 8.705 -0.277 RESID 5 (L): N 128.582 128.582 128.836 -0.254 RESID 5 (L): HA 5.000 5.000 4.642 0.358 RESID 5 (L): C 174.869 174.869 176.108 -1.239 RESID 5 (L): CA 52.387 52.387 53.272 -0.885 RESID 5 (L): CB 42.675 42.675 41.569 1.106 RESID 6 (R): N 120.502 120.502 123.723 -3.221 RESID 6 (R): HA 4.909 4.909 4.406 0.503 RESID 6 (R): C 174.094 174.094 174.539 -0.445 RESID 6 (R): CA 53.958 53.958 54.850 -0.892 RESID 6 (R): CB 33.054 33.054 30.565 2.489 RESID 7 (F): N 118.205 118.205 122.378 -4.173 RESID 7 (F): HA 4.931 4.931 4.640 0.291 RESID 7 (F): C 175.175 175.175 174.423 0.752 RESID 7 (F): CA 57.185 57.185 57.042 0.143 RESID 7 (F): CB 42.438 42.438 41.061 1.377 RESID 7 (F): H 8.097 8.097 7.806 0.291 RESID 8 (F): N 117.421 117.421 120.066 -2.645 RESID 8 (F): HA 4.515 4.515 4.639 -0.124 RESID 8 (F): C 174.270 174.270 175.760 -1.490 RESID 8 (F): CA 57.211 57.211 56.883 0.328 RESID 8 (F): CB 43.500 43.500 41.301 2.199 RESID 8 (F): H 6.785 6.785 8.041 -1.256 RESID 9 (A): HA 4.049 4.049 3.991 0.058 RESID 9 (A): CA 53.403 53.403 54.451 -1.048 RESID 9 (A): CB 17.855 17.855 17.364 0.491 RESID 10 (T): HA 4.049 4.049 4.080 -0.031 RESID 10 (T): C 176.821 176.821 176.828 -0.007 RESID 10 (T): CA 65.403 65.403 66.530 -1.127 RESID 10 (T): CB 68.798 68.798 68.756 0.042 RESID 11 (F): N 116.872 116.872 118.610 -1.738 RESID 11 (F): HA 4.681 4.681 4.345 0.336 RESID 11 (F): C 177.350 177.350 177.434 -0.084 RESID 11 (F): CA 56.351 56.351 58.637 -2.286 RESID 11 (F): CB 36.644 36.644 37.693 -1.049 RESID 11 (F): H 7.454 7.454 7.997 -0.543 RESID 12 (R): N 121.435 121.435 120.438 0.997 RESID 12 (R): HA 3.647 3.647 4.153 -0.506 RESID 12 (R): C 178.114 178.114 178.608 -0.494 RESID 12 (R): CA 58.634 58.634 59.100 -0.466 RESID 12 (R): CB 29.291 29.291 29.971 -0.680 RESID 13 (E): N 118.241 118.241 119.473 -1.232 RESID 13 (E): HA 3.910 3.910 4.119 -0.209 RESID 13 (E): C 178.360 178.360 179.055 -0.695 RESID 13 (E): CA 58.743 58.743 58.952 -0.209 RESID 13 (E): CB 29.027 29.027 29.024 0.003 RESID 13 (E): H 7.312 7.312 7.686 -0.374 RESID 14 (V): N 116.891 116.891 118.877 -1.986 RESID 14 (V): HA 3.666 3.666 3.824 -0.158 RESID 14 (V): C 177.255 177.255 177.991 -0.736 RESID 14 (V): CA 65.337 65.337 65.549 -0.212 RESID 14 (V): CB 32.309 32.309 31.587 0.722 RESID 15 (V): N 116.993 116.993 116.040 0.953 RESID 15 (V): HA 3.241 3.241 3.810 -0.569 RESID 15 (V): C 177.067 177.067 176.894 0.173 RESID 15 (V): CA 64.321 64.321 63.372 0.949 RESID 15 (V): CB 31.958 31.958 31.643 0.315 RESID 16 (G): N 107.110 107.110 106.942 0.168 RESID 16 (G): C 173.459 173.459 173.918 -0.459 RESID 16 (G): CA 44.966 44.966 45.669 -0.703 RESID 16 (G): H 8.054 8.054 7.699 0.355 RESID 17 (Q): N 114.225 114.225 116.761 -2.536 RESID 17 (Q): HA 4.542 4.542 4.575 -0.033 RESID 17 (Q): C 173.435 173.435 174.540 -1.105 RESID 17 (Q): CA 53.885 53.885 53.459 0.426 RESID 17 (Q): CB 33.085 33.085 31.788 1.297 RESID 18 (K): N 117.725 117.725 118.981 -1.256 RESID 18 (K): HA 3.990 3.990 4.213 -0.223 RESID 18 (K): C 175.880 175.880 175.688 0.192 RESID 18 (K): CA 58.852 58.852 57.256 1.596 RESID 18 (K): CB 32.822 32.822 33.036 -0.214 RESID 18 (K): H 8.398 8.398 8.463 -0.065 RESID 19 (S): N 111.541 111.541 113.394 -1.853 RESID 19 (S): HA 5.658 5.658 4.850 0.808 RESID 19 (S): C 173.294 173.294 173.421 -0.127 RESID 19 (S): CA 56.604 56.604 57.585 -0.981 RESID 19 (S): CB 65.282 65.282 65.332 -0.050 RESID 19 (S): H 7.552 7.552 7.390 0.162 RESID 20 (I): N 119.365 119.365 119.186 0.179 RESID 20 (I): HA 4.531 4.531 4.564 -0.033 RESID 20 (I): C 173.388 173.388 173.570 -0.182 RESID 20 (I): CA 59.497 59.497 58.448 1.049 RESID 20 (I): CB 42.009 42.009 40.983 1.026 RESID 21 (Y): N 121.568 121.568 118.708 2.860 RESID 21 (Y): HA 5.524 5.524 5.398 0.126 RESID 21 (Y): C 175.927 175.927 175.783 0.144 RESID 21 (Y): CA 57.257 57.257 56.723 0.534 RESID 21 (Y): CB 39.701 39.701 39.650 0.051 RESID 21 (Y): H 8.568 8.568 8.332 0.236 RESID 22 (W): N 125.691 125.691 126.624 -0.933 RESID 22 (W): HA 5.251 5.251 5.028 0.223 RESID 22 (W): C 174.787 174.787 175.292 -0.505 RESID 22 (W): CA 54.465 54.465 56.396 -1.931 RESID 22 (W): CB 35.215 35.215 31.988 3.227 RESID 22 (W): H 9.178 9.178 9.061 0.117 RESID 23 (R): N 123.824 123.824 121.871 1.953 RESID 23 (R): HA 5.406 5.406 4.953 0.453 RESID 23 (R): C 175.927 175.927 174.789 1.138 RESID 23 (R): CA 55.263 55.263 55.596 -0.333 RESID 23 (R): CB 30.830 30.830 31.461 -0.631 RESID 24 (V): N 118.260 118.260 120.579 -2.319 RESID 24 (V): HA 4.718 4.718 4.288 0.430 RESID 24 (V): C 174.411 174.411 173.911 0.500 RESID 24 (V): CA 58.453 58.453 58.707 -0.254 RESID 24 (V): CB 36.137 36.137 35.646 0.491 RESID 25 (D): N 121.307 121.307 119.016 2.291 RESID 25 (D): HA 4.714 4.714 4.346 0.368 RESID 25 (D): C 176.915 176.915 176.583 0.332 RESID 25 (D): CA 55.263 55.263 55.351 -0.088 RESID 25 (D): CB 41.924 41.924 42.590 -0.666 RESID 25 (D): H 8.344 8.344 8.183 0.161 RESID 26 (D): N 118.495 118.495 122.650 -4.155 RESID 26 (D): HA 4.380 4.380 4.483 -0.103 RESID 26 (D): C 175.281 175.281 176.597 -1.316 RESID 26 (D): CA 55.516 55.516 55.983 -0.467 RESID 26 (D): CB 40.022 40.022 41.143 -1.121 RESID 26 (D): H 8.051 8.051 8.446 -0.395 RESID 27 (D): N 116.103 116.103 118.896 -2.793 RESID 27 (D): HA 4.742 4.742 4.638 0.104 RESID 27 (D): C 176.915 176.915 176.133 0.782 RESID 27 (D): CA 52.362 52.362 54.894 -2.532 RESID 27 (D): CB 40.072 40.072 41.652 -1.580 RESID 27 (D): H 7.938 7.938 7.974 -0.036 RESID 28 (A): N 124.052 124.052 120.524 3.528 RESID 28 (A): HA 4.417 4.417 4.425 -0.008 RESID 28 (A): C 177.373 177.373 176.921 0.452 RESID 28 (A): CA 53.403 53.403 52.230 1.173 RESID 28 (A): CB 19.372 19.372 19.973 -0.601 RESID 28 (A): H 7.744 7.744 7.473 0.271 RESID 29 (T): N 110.406 110.406 110.388 0.018 RESID 29 (T): HA 4.930 4.930 4.694 0.236 RESID 29 (T): C 177.067 177.067 175.497 1.570 RESID 29 (T): CA 59.178 59.178 59.801 -0.623 RESID 29 (T): CB 73.462 73.462 71.027 2.435 RESID 30 (V): N 119.256 119.256 121.227 -1.971 RESID 30 (V): HA 3.444 3.444 3.681 -0.237 RESID 30 (V): C 177.185 177.185 177.609 -0.424 RESID 30 (V): CA 67.625 67.625 66.190 1.435 RESID 30 (V): CB 32.074 32.074 31.387 0.687 RESID 31 (G): N 107.468 107.468 106.292 1.176 RESID 31 (G): C 175.422 175.422 175.477 -0.055 RESID 31 (G): CA 48.664 48.664 47.167 1.497 RESID 31 (G): H 9.272 9.272 8.386 0.886 RESID 32 (D): N 120.430 120.430 122.588 -2.158 RESID 32 (D): HA 4.413 4.413 4.394 0.020 RESID 32 (D): C 179.301 179.301 178.444 0.857 RESID 32 (D): CA 57.692 57.692 58.061 -0.369 RESID 32 (D): CB 41.204 41.204 40.572 0.632 RESID 32 (D): H 7.459 7.459 7.617 -0.158 RESID 33 (V): N 121.415 121.415 119.309 2.106 RESID 33 (V): HA 3.774 3.774 3.811 -0.037 RESID 33 (V): C 178.067 178.067 177.989 0.078 RESID 33 (V): CA 66.792 66.792 66.380 0.412 RESID 33 (V): CB 31.618 31.618 31.434 0.184 RESID 34 (L): N 118.789 118.789 117.356 1.433 RESID 34 (L): HA 3.990 3.990 3.956 0.034 RESID 34 (L): C 178.878 178.878 178.721 0.157 RESID 34 (L): CA 58.381 58.381 58.043 0.338 RESID 34 (L): CB 40.896 40.896 40.429 0.467 RESID 35 (R): N 118.530 118.530 120.355 -1.825 RESID 35 (R): HA 3.863 3.863 3.954 -0.091 RESID 35 (R): C 180.276 180.276 178.642 1.634 RESID 35 (R): CA 60.258 60.258 58.492 1.766 RESID 35 (R): CB 30.798 30.798 29.543 1.255 RESID 36 (S): N 117.304 117.304 115.396 1.908 RESID 36 (S): HA 4.392 4.392 4.416 -0.024 RESID 36 (S): C 177.009 177.009 176.680 0.329 RESID 36 (S): CA 62.477 62.477 61.946 0.531 RESID 36 (S): CB 63.051 63.051 63.477 -0.426 RESID 36 (S): H 8.312 8.312 7.847 0.465 RESID 37 (L): N 124.397 124.397 122.722 1.675 RESID 37 (L): HA 4.226 4.226 4.128 0.098 RESID 37 (L): C 178.642 178.642 178.220 0.422 RESID 37 (L): CA 58.453 58.453 57.965 0.488 RESID 37 (L): CB 42.606 42.606 41.136 1.470 RESID 38 (E): N 116.114 116.114 117.893 -1.779 RESID 38 (E): HA 3.721 3.721 4.313 -0.592 RESID 38 (E): C 176.950 176.950 178.376 -1.426 RESID 38 (E): CA 61.020 61.020 58.785 2.235 RESID 38 (E): CB 29.735 29.735 28.994 0.741 RESID 38 (E): H 7.766 7.766 7.812 -0.046 RESID 39 (A): N 117.203 117.203 120.518 -3.315 RESID 39 (A): HA 4.217 4.217 4.189 0.028 RESID 39 (A): C 178.901 178.901 178.647 0.254 RESID 39 (A): CA 53.403 53.403 54.024 -0.621 RESID 39 (A): CB 18.828 18.828 18.616 0.212 RESID 39 (A): H 7.402 7.402 7.536 -0.134 RESID 40 (E): N 117.510 117.510 117.418 0.092 RESID 40 (E): HA 4.124 4.124 4.258 -0.134 RESID 40 (E): C 176.386 176.386 177.213 -0.827 RESID 40 (E): CA 57.402 57.402 57.225 0.177 RESID 40 (E): CB 31.003 31.003 31.011 -0.008 RESID 40 (E): H 7.897 7.897 7.687 0.210 RESID 41 (Y): N 116.741 116.741 120.663 -3.922 RESID 41 (Y): HA 4.645 4.645 4.454 0.191 RESID 41 (Y): C 175.457 175.457 176.350 -0.893 RESID 41 (Y): CA 56.423 56.423 58.401 -1.978 RESID 41 (Y): CB 38.479 38.479 37.099 1.379 RESID 41 (Y): H 7.835 7.835 8.470 -0.635 RESID 42 (D): N 126.302 126.302 125.628 0.674 RESID 42 (D): HA 4.417 4.417 4.493 -0.076 RESID 42 (D): C 179.254 179.254 177.910 1.344 RESID 42 (D): CA 57.366 57.366 56.834 0.532 RESID 42 (D): CB 40.246 40.246 40.846 -0.600 RESID 42 (D): H 8.762 8.762 8.395 0.367 RESID 43 (G): N 104.595 104.595 108.033 -3.438 RESID 43 (G): C 173.988 173.988 174.756 -0.768 RESID 43 (G): CA 46.163 46.163 45.867 0.296 RESID 43 (G): H 9.069 9.069 8.610 0.459 RESID 44 (L): N 115.649 115.649 119.980 -4.331 RESID 44 (L): HA 4.322 4.322 4.332 -0.010 RESID 44 (L): C 176.456 176.456 175.739 0.717 RESID 44 (L): CA 53.890 53.890 53.030 0.860 RESID 44 (L): CB 41.668 41.668 41.886 -0.218 RESID 45 (A): N 124.270 124.270 121.698 2.572 RESID 45 (A): HA 3.929 3.929 4.102 -0.173 RESID 45 (A): C 179.042 179.042 177.982 1.060 RESID 45 (A): CA 54.418 54.418 52.919 1.499 RESID 45 (A): CB 17.958 17.958 18.517 -0.559 RESID 45 (A): H 7.330 7.330 7.123 0.207 RESID 46 (G): N 111.754 111.754 113.095 -1.341 RESID 46 (G): C 174.446 174.446 174.902 -0.456 RESID 46 (G): CA 46.018 46.018 46.265 -0.247 RESID 46 (G): H 8.393 8.393 8.763 -0.370 RESID 47 (R): N 116.125 116.125 116.829 -0.704 RESID 47 (R): HA 4.470 4.470 4.601 -0.131 RESID 47 (R): C 175.398 175.398 176.478 -1.080 RESID 47 (R): CA 56.061 56.061 57.034 -0.973 RESID 47 (R): CB 31.618 31.618 31.352 0.266 RESID 48 (L): N 117.031 117.031 115.200 1.831 RESID 48 (L): HA 4.694 4.694 4.910 -0.216 RESID 48 (L): C 176.491 176.491 174.936 1.555 RESID 48 (L): CA 56.051 56.051 54.901 1.150 RESID 48 (L): CB 43.263 43.263 43.233 0.031 RESID 49 (I): N 118.516 118.516 118.245 0.271 RESID 49 (I): HA 4.694 4.694 4.669 0.025 RESID 49 (I): C 176.092 176.092 173.667 2.425 RESID 49 (I): CA 59.214 59.214 60.159 -0.945 RESID 49 (I): CB 41.469 41.469 41.657 -0.188 RESID 50 (E): N 127.173 127.173 125.892 1.281 RESID 50 (E): HA 4.498 4.498 4.677 -0.179 RESID 50 (E): C 175.116 175.116 175.707 -0.591 RESID 50 (E): CA 56.169 56.169 54.889 1.280 RESID 50 (E): CB 34.051 34.051 32.594 1.457 RESID 50 (E): H 9.208 9.208 8.570 0.638 RESID 51 (D): N 129.393 129.393 127.693 1.700 RESID 51 (D): HA 4.294 4.294 4.374 -0.080 RESID 51 (D): C 175.986 175.986 175.786 0.200 RESID 51 (D): CA 55.480 55.480 55.041 0.439 RESID 51 (D): CB 39.612 39.612 40.589 -0.977 RESID 51 (D): H 9.539 9.539 8.951 0.588 RESID 52 (G): N 102.951 102.951 102.468 0.483 RESID 52 (G): C 172.377 172.377 174.027 -1.650 RESID 52 (G): CA 45.800 45.800 45.041 0.759 RESID 52 (G): H 8.255 8.255 8.300 -0.045 RESID 53 (E): N 119.826 119.826 117.558 2.268 RESID 53 (E): HA 4.791 4.791 4.746 0.045 RESID 53 (E): C 174.634 174.634 177.457 -2.823 RESID 53 (E): CA 53.522 53.522 54.312 -0.790 RESID 53 (E): CB 33.433 33.433 31.864 1.569 RESID 53 (E): H 7.542 7.542 7.716 -0.174 RESID 54 (V): N 122.950 122.950 115.265 7.685 RESID 54 (V): HA 3.827 3.827 4.066 -0.239 RESID 54 (V): C 177.173 177.173 176.030 1.143 RESID 54 (V): CA 64.435 64.435 65.098 -0.663 RESID 54 (V): CB 31.344 31.344 32.618 -1.274 RESID 55 (K): N 101.377 101.377 114.808 -13.431 RESID 55 (K): HA 4.108 4.108 4.449 -0.341 RESID 55 (K): C 173.830 173.830 173.821 0.009 RESID 55 (K): CA 55.180 55.180 55.545 -0.365 RESID 55 (K): CB 33.343 33.343 33.237 0.106 RESID 55 (K): H 8.510 8.510 7.828 0.682 RESID 56 (P): HA 4.061 4.061 4.535 -0.474 RESID 56 (P): C 176.656 176.656 176.950 -0.294 RESID 56 (P): CA 64.652 64.652 64.217 0.435 RESID 56 (P): CB 31.622 31.622 31.726 -0.104 RESID 57 (H): N 113.983 113.983 112.653 1.330 RESID 57 (H): HA 4.136 4.136 4.102 0.034 RESID 57 (H): C 174.364 174.364 174.440 -0.076 RESID 57 (H): CA 58.321 58.321 57.995 0.326 RESID 57 (H): CB 27.884 27.884 28.500 -0.616 RESID 57 (H): H 8.291 8.291 8.562 -0.271 RESID 58 (V): N 122.302 122.302 120.716 1.586 RESID 58 (V): HA 4.132 4.132 4.109 0.023 RESID 58 (V): C 175.351 175.351 174.792 0.559 RESID 58 (V): CA 63.383 63.383 62.469 0.914 RESID 58 (V): CB 31.882 31.882 32.596 -0.714 RESID 59 (N): N 126.310 126.310 128.197 -1.887 RESID 59 (N): HA 5.190 5.190 4.836 0.354 RESID 59 (N): C 173.588 173.588 173.534 0.054 RESID 59 (N): CA 51.879 51.879 52.130 -0.251 RESID 59 (N): CB 40.784 40.784 38.947 1.837 RESID 60 (V): N 124.311 124.311 120.392 3.919 RESID 60 (V): HA 5.247 5.247 4.786 0.461 RESID 60 (V): C 174.893 174.893 174.136 0.757 RESID 60 (V): CA 60.701 60.701 60.367 0.334 RESID 60 (V): CB 33.570 33.570 32.584 0.986 RESID 61 (L): N 126.125 126.125 128.566 -2.441 RESID 61 (L): HA 5.247 5.247 4.833 0.414 RESID 61 (L): C 175.868 175.868 175.500 0.368 RESID 61 (L): CA 52.906 52.906 53.946 -1.040 RESID 61 (L): CB 44.458 44.458 44.075 0.383 RESID 62 (K): N 121.151 121.151 123.613 -2.462 RESID 62 (K): HA 4.877 4.877 4.625 0.252 RESID 62 (K): C 176.139 176.139 176.842 -0.703 RESID 62 (K): CA 54.719 54.719 54.866 -0.147 RESID 62 (K): CB 34.653 34.653 32.979 1.674 RESID 62 (K): H 9.120 9.120 8.811 0.309 RESID 63 (N): N 128.748 128.748 127.790 0.958 RESID 63 (N): HA 4.494 4.494 4.442 0.052 RESID 63 (N): C 175.492 175.492 175.352 0.140 RESID 63 (N): CA 54.501 54.501 53.926 0.575 RESID 63 (N): CB 37.234 37.234 37.086 0.148 RESID 64 (G): N 101.502 101.502 102.795 -1.293 RESID 64 (G): C 173.106 173.106 173.524 -0.418 RESID 64 (G): CA 45.764 45.764 45.197 0.568 RESID 64 (G): H 8.052 8.052 8.757 -0.705 RESID 65 (R): N 121.729 121.729 122.236 -0.507 RESID 65 (R): HA 4.689 4.689 4.575 0.114 RESID 65 (R): C 175.328 175.328 175.089 0.239 RESID 65 (R): CA 54.211 54.211 53.590 0.621 RESID 65 (R): CB 32.167 32.167 31.455 0.712 RESID 66 (E): N 127.198 127.198 128.684 -1.486 RESID 66 (E): HA 4.409 4.409 4.447 -0.038 RESID 66 (E): C 179.312 179.312 177.477 1.835 RESID 66 (E): CA 57.945 57.945 56.584 1.361 RESID 66 (E): CB 29.977 29.977 29.721 0.256 RESID 66 (E): H 9.505 9.505 9.172 0.333 RESID 67 (V): N 117.696 117.696 124.398 -6.702 RESID 67 (V): HA 4.095 4.095 4.020 0.075 RESID 67 (V): C 179.019 179.019 176.574 2.445 RESID 67 (V): CA 65.160 65.160 64.557 0.603 RESID 67 (V): CB 31.047 31.047 31.271 -0.224 RESID 68 (V): N 121.124 121.124 115.929 5.195 RESID 68 (V): HA 4.014 4.014 3.777 0.237 RESID 68 (V): C 176.104 176.104 176.513 -0.409 RESID 68 (V): CA 64.067 64.067 64.465 -0.398 RESID 68 (V): CB 30.867 30.867 31.340 -0.473 RESID 69 (H): N 117.992 117.992 118.118 -0.126 RESID 69 (H): HA 4.897 4.897 4.560 0.337 RESID 69 (H): C 175.034 175.034 175.274 -0.240 RESID 69 (H): CA 55.734 55.734 57.358 -1.624 RESID 69 (H): CB 30.639 30.639 30.058 0.581 RESID 69 (H): H 7.347 7.347 7.687 -0.340 RESID 70 (L): N 123.360 123.360 114.566 8.794 RESID 70 (L): HA 4.742 4.742 4.751 -0.009 RESID 70 (L): C 175.116 175.116 175.648 -0.532 RESID 70 (L): CA 53.631 53.631 52.666 0.965 RESID 70 (L): CB 39.893 39.893 43.929 -4.036 RESID 71 (D): N 120.898 120.898 121.708 -0.810 RESID 71 (D): HA 5.231 5.231 4.548 0.683 RESID 71 (D): C 176.809 176.809 176.264 0.545 RESID 71 (D): CA 53.051 53.051 56.030 -2.979 RESID 71 (D): CB 42.738 42.738 40.332 2.406 RESID 71 (D): H 7.776 7.776 8.397 -0.621 RESID 72 (G): N 107.726 107.726 111.179 -3.453 RESID 72 (G): C 178.008 178.008 175.276 2.732 RESID 72 (G): CA 46.547 46.547 46.407 0.140 RESID 72 (G): H 8.044 8.044 8.431 -0.387 RESID 73 (M): N 126.964 126.964 118.684 8.280 RESID 73 (M): HA 3.943 3.943 4.361 -0.417 RESID 73 (M): C 176.538 176.538 175.527 1.011 RESID 73 (M): CA 57.148 57.148 57.249 -0.101 RESID 73 (M): CB 33.100 33.100 32.867 0.233 RESID 73 (M): H 9.771 9.771 7.940 1.831 RESID 74 (A): N 118.820 118.820 116.309 2.511 RESID 74 (A): HA 4.433 4.433 4.501 -0.068 RESID 74 (A): C 176.198 176.198 176.430 -0.232 RESID 74 (A): CA 51.906 51.906 51.757 0.149 RESID 74 (A): CB 18.429 18.429 19.043 -0.614 RESID 74 (A): H 7.615 7.615 7.876 -0.261 RESID 75 (T): N 116.102 116.102 115.572 0.530 RESID 75 (T): HA 3.924 3.924 4.278 -0.354 RESID 75 (T): C 172.789 172.789 175.075 -2.286 RESID 75 (T): CA 65.591 65.591 63.935 1.656 RESID 75 (T): CB 69.653 69.653 69.507 0.146 RESID 76 (A): N 100.620 100.620 121.665 -21.045 RESID 76 (A): HA 4.230 4.230 4.342 -0.112 RESID 76 (A): C 176.221 176.221 175.869 0.352 RESID 76 (A): CA 52.133 52.133 51.745 0.388 RESID 76 (A): CB 19.946 19.946 19.014 0.932 RESID 76 (A): H 8.659 8.659 7.949 0.710 RESID 77 (L): N 120.277 120.277 121.047 -0.770 RESID 77 (L): HA 4.624 4.624 4.563 0.061 RESID 77 (L): C 173.435 173.435 175.009 -1.574 RESID 77 (L): CA 53.403 53.403 55.586 -2.183 RESID 77 (L): CB 46.685 46.685 42.783 3.902 RESID 78 (D): N 120.357 120.357 123.848 -3.491 RESID 78 (D): HA 5.043 5.043 4.730 0.313 RESID 78 (D): C 174.634 174.634 174.664 -0.030 RESID 78 (D): CA 52.979 52.979 52.347 0.632 RESID 78 (D): CB 45.522 45.522 44.358 1.164 RESID 78 (D): H 8.944 8.944 8.113 0.831 RESID 79 (D): N 116.839 116.839 120.278 -3.439 RESID 79 (D): HA 4.323 4.323 4.404 -0.081 RESID 79 (D): C 177.655 177.655 177.427 0.228 RESID 79 (D): CA 56.459 56.459 55.708 0.751 RESID 79 (D): CB 42.309 42.309 41.309 1.000 RESID 79 (D): H 8.285 8.285 8.583 -0.298 RESID 80 (G): N 115.504 115.504 114.605 0.899 RESID 80 (G): C 174.893 174.893 174.165 0.728 RESID 80 (G): CA 45.111 45.111 45.612 -0.501 RESID 80 (G): H 9.336 9.336 8.632 0.704 RESID 81 (D): N 122.009 122.009 120.482 1.527 RESID 81 (D): HA 4.840 4.840 4.632 0.208 RESID 81 (D): C 174.082 174.082 174.993 -0.911 RESID 81 (D): CA 55.734 55.734 53.994 1.740 RESID 81 (D): CB 42.288 42.288 42.910 -0.622 RESID 81 (D): H 8.211 8.211 7.606 0.605 RESID 82 (A): N 119.417 119.417 128.306 -8.889 RESID 82 (A): HA 5.756 5.756 4.997 0.759 RESID 82 (A): C 177.890 177.890 176.760 1.130 RESID 82 (A): CA 49.353 49.353 50.870 -1.517 RESID 82 (A): CB 20.604 20.604 19.437 1.167 RESID 82 (A): H 8.381 8.381 8.579 -0.198 RESID 83 (V): N 127.546 127.546 126.077 1.469 RESID 83 (V): HA 5.182 5.182 4.439 0.743 RESID 83 (V): C 174.987 174.987 175.707 -0.720 RESID 83 (V): CA 60.084 60.084 61.358 -1.274 RESID 83 (V): CB 33.574 33.574 31.071 2.503 RESID 84 (S): N 121.871 121.871 124.768 -2.897 RESID 84 (S): HA 5.373 5.373 5.035 0.338 RESID 84 (S): C 173.165 173.165 173.912 -0.747 RESID 84 (S): CA 56.967 56.967 58.402 -1.435 RESID 84 (S): CB 65.083 65.083 64.352 0.731 RESID 84 (S): H 8.877 8.877 8.563 0.314 RESID 85 (V): N 122.351 122.351 116.858 5.493 RESID 85 (V): HA 4.844 4.844 5.067 -0.223 RESID 85 (V): C 173.953 173.953 173.808 0.145 RESID 85 (V): CA 61.897 61.897 61.041 0.856 RESID 85 (V): CB 33.433 33.433 35.557 -2.124 RESID 86 (F): N 124.445 124.445 121.181 3.264 RESID 86 (F): HA 5.227 5.227 5.152 0.075 RESID 86 (F): C 173.500 173.500 173.564 -0.064 RESID 86 (F): CA 54.164 54.164 54.535 -0.370 RESID 86 (F): CB 40.707 40.707 42.203 -1.496 RESID 86 (F): H 9.174 9.174 9.017 0.157 RESID 87 (P): HA 4.424 4.424 3.354 1.070 RESID 87 (P): CA 61.528 61.528 61.149 0.379 RESID 87 (P): CB 29.027 29.027 30.616 -1.589 RESID 88 (P): HA 4.533 4.533 4.543 -0.010 RESID 88 (P): C 177.397 177.397 176.345 1.052 RESID 88 (P): CA 62.767 62.767 62.736 0.031 RESID 88 (P): CB 32.024 32.024 31.804 0.220 RESID 89 (V): N 122.083 122.083 120.122 1.961 RESID 89 (V): HA 4.002 4.002 4.449 -0.447 RESID 89 (V): C 176.198 176.198 174.441 1.757 RESID 89 (V): CA 62.544 62.544 60.827 1.717 RESID 89 (V): CB 32.544 32.544 34.156 -1.612 RESID 90 (A): N 127.234 127.234 129.884 -2.650 RESID 90 (A): HA 4.331 4.331 4.793 -0.462 RESID 90 (A): C 177.878 177.878 177.515 0.363 RESID 90 (A): CA 52.508 52.508 52.249 0.259 RESID 90 (A): CB 19.263 19.263 18.819 0.444 RESID 90 (A): H 8.332 8.332 8.481 -0.149 RESID 91 (G): N 109.104 109.104 110.374 -1.270 RESID 91 (G): C 173.694 173.694 174.586 -0.892 RESID 91 (G): CA 45.220 45.220 45.329 -0.109 RESID 91 (G): H 8.267 8.267 8.492 -0.225 N HA C CA CB H RESID -10 (R): -0.018 0.192 0.815 -0.423 2.153 ----- RESID -9 (D): -0.557 -0.284 -0.351 0.325 0.878 -0.474 RESID -8 (Y): -2.943 0.063 0.699 1.498 2.385 -0.089 RESID -7 (K): 4.610 -0.264 2.053 1.715 -0.624 0.499 RESID -6 (D): 1.416 ----- ----- ----- ----- -0.141 RESID -3 (D): ----- -0.454 1.233 1.014 -1.624 ----- RESID -2 (K): 0.096 -0.153 0.727 -0.270 -1.257 -0.453 RESID -1 (G): 2.027 ----- 0.310 -0.313 ----- 0.070 RESID 0 (V): -2.580 0.712 -1.232 -0.508 3.159 0.840 RESID 1 (M): -2.418 -0.246 -2.481 -0.303 0.523 0.650 RESID 2 (E): -2.160 0.363 -0.078 0.054 0.814 0.408 RESID 3 (L): -0.222 0.103 0.268 -0.695 0.640 ----- RESID 4 (E): -1.281 -0.272 -1.754 -0.324 1.039 -0.277 RESID 5 (L): -0.254 0.358 -1.239 -0.885 1.106 ----- RESID 6 (R): -3.221 0.503 -0.445 -0.892 2.489 ----- RESID 7 (F): -4.173 0.291 0.752 0.143 1.377 0.291 RESID 8 (F): -2.645 -0.124 -1.490 0.328 2.199 -1.256 RESID 9 (A): ----- 0.058 ----- -1.048 0.491 ----- RESID 10 (T): ----- -0.031 -0.007 -1.127 0.042 ----- RESID 11 (F): -1.738 0.336 -0.084 -2.286 -1.049 -0.543 RESID 12 (R): 0.997 -0.506 -0.494 -0.466 -0.680 ----- RESID 13 (E): -1.232 -0.209 -0.695 -0.209 0.003 -0.374 RESID 14 (V): -1.986 -0.158 -0.736 -0.212 0.722 ----- RESID 15 (V): 0.953 -0.569 0.173 0.949 0.315 ----- RESID 16 (G): 0.168 ----- -0.459 -0.703 ----- 0.355 RESID 17 (Q): -2.536 -0.033 -1.105 0.426 1.297 ----- RESID 18 (K): -1.256 -0.223 0.192 1.596 -0.214 -0.065 RESID 19 (S): -1.853 0.808 -0.127 -0.981 -0.050 0.162 RESID 20 (I): 0.179 -0.033 -0.182 1.049 1.026 ----- RESID 21 (Y): 2.860 0.126 0.144 0.534 0.051 0.236 RESID 22 (W): -0.933 0.223 -0.505 -1.931 3.227 0.117 RESID 23 (R): 1.953 0.453 1.138 -0.333 -0.631 ----- RESID 24 (V): -2.319 0.430 0.500 -0.254 0.491 ----- RESID 25 (D): 2.291 0.368 0.332 -0.088 -0.666 0.161 RESID 26 (D): -4.155 -0.103 -1.316 -0.467 -1.121 -0.395 RESID 27 (D): -2.793 0.104 0.782 -2.532 -1.580 -0.036 RESID 28 (A): 3.528 -0.008 0.452 1.173 -0.601 0.271 RESID 29 (T): 0.018 0.236 1.570 -0.623 2.435 ----- RESID 30 (V): -1.971 -0.237 -0.424 1.435 0.687 ----- RESID 31 (G): 1.176 ----- -0.055 1.497 ----- 0.886 RESID 32 (D): -2.158 0.020 0.857 -0.369 0.632 -0.158 RESID 33 (V): 2.106 -0.037 0.078 0.412 0.184 ----- RESID 34 (L): 1.433 0.034 0.157 0.338 0.467 ----- RESID 35 (R): -1.825 -0.091 1.634 1.766 1.255 ----- RESID 36 (S): 1.908 -0.024 0.329 0.531 -0.426 0.465 RESID 37 (L): 1.675 0.098 0.422 0.488 1.470 ----- RESID 38 (E): -1.779 -0.592 -1.426 2.235 0.741 -0.046 RESID 39 (A): -3.315 0.028 0.254 -0.621 0.212 -0.134 RESID 40 (E): 0.092 -0.134 -0.827 0.177 -0.008 0.210 RESID 41 (Y): -3.922 0.191 -0.893 -1.978 1.379 -0.635 RESID 42 (D): 0.674 -0.076 1.344 0.532 -0.600 0.367 RESID 43 (G): -3.438 ----- -0.768 0.296 ----- 0.459 RESID 44 (L): -4.331 -0.010 0.717 0.860 -0.218 ----- RESID 45 (A): 2.572 -0.173 1.060 1.499 -0.559 0.207 RESID 46 (G): -1.341 ----- -0.456 -0.247 ----- -0.370 RESID 47 (R): -0.704 -0.131 -1.080 -0.973 0.266 ----- RESID 48 (L): 1.831 -0.216 1.555 1.150 0.031 ----- RESID 49 (I): 0.271 0.025 2.425 -0.945 -0.188 ----- RESID 50 (E): 1.281 -0.179 -0.591 1.280 1.457 0.638 RESID 51 (D): 1.700 -0.080 0.200 0.439 -0.977 0.588 RESID 52 (G): 0.483 ----- -1.650 0.759 ----- -0.045 RESID 53 (E): 2.268 0.045 -2.823 -0.790 1.569 -0.174 RESID 54 (V): 7.685 -0.239 1.143 -0.663 -1.274 ----- RESID 55 (K): -13.431 -0.341 0.009 -0.365 0.106 0.682 RESID 56 (P): ----- -0.474 -0.294 0.435 -0.104 ----- RESID 57 (H): 1.330 0.034 -0.076 0.326 -0.616 -0.271 RESID 58 (V): 1.586 0.023 0.559 0.914 -0.714 ----- RESID 59 (N): -1.887 0.354 0.054 -0.251 1.837 ----- RESID 60 (V): 3.919 0.461 0.757 0.334 0.986 ----- RESID 61 (L): -2.441 0.414 0.368 -1.040 0.383 ----- RESID 62 (K): -2.462 0.252 -0.703 -0.147 1.674 0.309 RESID 63 (N): 0.958 0.052 0.140 0.575 0.148 ----- RESID 64 (G): -1.293 ----- -0.418 0.568 ----- -0.705 RESID 65 (R): -0.507 0.114 0.239 0.621 0.712 ----- RESID 66 (E): -1.486 -0.038 1.835 1.361 0.256 0.333 RESID 67 (V): -6.702 0.075 2.445 0.603 -0.224 ----- RESID 68 (V): 5.195 0.237 -0.409 -0.398 -0.473 ----- RESID 69 (H): -0.126 0.337 -0.240 -1.624 0.581 -0.340 RESID 70 (L): 8.794 -0.009 -0.532 0.965 -4.036 ----- RESID 71 (D): -0.810 0.683 0.545 -2.979 2.406 -0.621 RESID 72 (G): -3.453 ----- 2.732 0.140 ----- -0.387 RESID 73 (M): 8.280 -0.417 1.011 -0.101 0.233 1.831 RESID 74 (A): 2.511 -0.068 -0.232 0.149 -0.614 -0.261 RESID 75 (T): 0.530 -0.354 -2.286 1.656 0.146 ----- RESID 76 (A): -21.045 -0.112 0.352 0.388 0.932 0.710 RESID 77 (L): -0.770 0.061 -1.574 -2.183 3.902 ----- RESID 78 (D): -3.491 0.313 -0.030 0.632 1.164 0.831 RESID 79 (D): -3.439 -0.081 0.228 0.751 1.000 -0.298 RESID 80 (G): 0.899 ----- 0.728 -0.501 ----- 0.704 RESID 81 (D): 1.527 0.208 -0.911 1.740 -0.622 0.605 RESID 82 (A): -8.889 0.759 1.130 -1.517 1.167 -0.198 RESID 83 (V): 1.469 0.743 -0.720 -1.274 2.503 ----- RESID 84 (S): -2.897 0.338 -0.747 -1.435 0.731 0.314 RESID 85 (V): 5.493 -0.223 0.145 0.856 -2.124 ----- RESID 86 (F): 3.264 0.075 -0.064 -0.370 -1.496 0.157 RESID 87 (P): ----- 1.070 ----- 0.379 -1.589 ----- RESID 88 (P): ----- -0.010 1.052 0.031 0.220 ----- RESID 89 (V): 1.961 -0.447 1.757 1.717 -1.612 ----- RESID 90 (A): -2.650 -0.462 0.363 0.259 0.444 -0.149 RESID 91 (G): -1.270 ----- -0.892 -0.109 ----- -0.225 DATA CS_STAT_INFO N RMS: 3.876 ppm Count: 94 Average Difference: 0.544 +/- 3.858 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 110 Average Difference: -0.079 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 98 Average Difference: -0.052 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 100 Average Difference: -0.040 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 89 Average Difference: -0.361 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 94 Average Difference: -0.353 +/- 0.662 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 173.829 0.335 RESID -11 (G): CA 45.228 45.228 45.162 0.066 RESID -10 (R): N 120.532 120.532 120.984 -0.452 RESID -10 (R): HA 4.299 4.299 4.350 -0.051 RESID -10 (R): C 175.927 175.927 174.598 1.329 RESID -10 (R): CA 56.069 56.069 54.979 1.090 RESID -10 (R): CB 30.844 30.844 30.507 0.337 RESID -9 (D): N 121.418 121.418 118.162 3.256 RESID -9 (D): HA 4.572 4.572 4.280 0.292 RESID -9 (D): C 175.763 175.763 175.778 -0.015 RESID -9 (D): CA 54.247 54.247 53.588 0.659 RESID -9 (D): CB 41.136 41.136 40.964 0.172 RESID -9 (D): H 8.390 8.390 7.609 0.781 RESID -8 (Y): N 120.455 120.455 122.153 -1.698 RESID -8 (Y): HA 4.510 4.510 4.575 -0.065 RESID -8 (Y): C 175.528 175.528 175.236 0.292 RESID -8 (Y): CA 57.982 57.982 58.258 -0.276 RESID -8 (Y): CB 38.757 38.757 38.423 0.334 RESID -8 (Y): H 8.019 8.019 8.495 -0.476 RESID -7 (K): N 123.104 123.104 118.095 5.009 RESID -7 (K): HA 4.266 4.266 4.443 -0.177 RESID -7 (K): C 176.021 176.021 175.551 0.470 RESID -7 (K): CA 56.096 56.096 55.063 1.033 RESID -7 (K): CB 33.332 33.332 34.664 -1.332 RESID -7 (K): H 8.163 8.163 7.147 1.016 RESID -6 (D): N 121.396 121.396 120.280 1.116 RESID -6 (D): H 8.237 8.237 8.582 -0.345 RESID -3 (D): HA 4.237 4.237 4.610 -0.373 RESID -3 (D): C 176.256 176.256 177.091 -0.835 RESID -3 (D): CA 54.309 54.309 53.480 0.829 RESID -3 (D): CB 41.158 41.158 42.267 -1.109 RESID -2 (K): N 121.971 121.971 123.601 -1.630 RESID -2 (K): HA 4.278 4.278 4.076 0.202 RESID -2 (K): C 177.138 177.138 177.062 0.076 RESID -2 (K): CA 56.568 56.568 57.096 -0.528 RESID -2 (K): CB 33.057 33.057 32.064 0.993 RESID -2 (K): H 8.011 8.011 8.441 -0.430 RESID -1 (G): N 111.332 111.332 110.269 1.063 RESID -1 (G): C 174.094 174.094 173.494 0.600 RESID -1 (G): CA 45.474 45.474 45.843 -0.369 RESID -1 (G): H 8.542 8.542 8.214 0.328 RESID 0 (V): N 110.402 110.402 110.234 0.168 RESID 0 (V): HA 5.138 5.138 5.183 -0.045 RESID 0 (V): C 173.353 173.353 173.381 -0.028 RESID 0 (V): CA 60.193 60.193 59.568 0.625 RESID 0 (V): CB 72.951 72.951 72.005 0.946 RESID 0 (V): H 8.331 8.331 7.508 0.823 RESID 1 (M): N 118.897 118.897 119.972 -1.075 RESID 1 (M): HA 4.813 4.813 5.037 -0.224 RESID 1 (M): C 172.295 172.295 174.402 -2.107 RESID 1 (M): CA 54.284 54.284 54.551 -0.267 RESID 1 (M): CB 35.591 35.591 36.656 -1.065 RESID 1 (M): H 9.373 9.373 8.871 0.502 RESID 2 (E): N 122.636 122.636 124.789 -2.153 RESID 2 (E): HA 5.256 5.256 5.497 -0.241 RESID 2 (E): C 174.822 174.822 175.838 -1.016 RESID 2 (E): CA 55.480 55.480 54.636 0.844 RESID 2 (E): CB 32.756 32.756 31.349 1.407 RESID 2 (E): H 9.237 9.237 8.763 0.474 RESID 3 (L): N 125.615 125.615 127.301 -1.686 RESID 3 (L): HA 5.114 5.114 4.934 0.180 RESID 3 (L): C 175.434 175.434 175.773 -0.339 RESID 3 (L): CA 52.689 52.689 53.483 -0.794 RESID 3 (L): CB 46.507 46.507 44.228 2.279 RESID 4 (E): N 122.713 122.713 123.610 -0.897 RESID 4 (E): HA 4.459 4.459 4.485 -0.026 RESID 4 (E): C 173.953 173.953 175.818 -1.865 RESID 4 (E): CA 54.465 54.465 54.741 -0.276 RESID 4 (E): CB 31.480 31.480 29.884 1.596 RESID 4 (E): H 8.428 8.428 8.301 0.127 RESID 5 (L): N 128.582 128.582 128.552 0.030 RESID 5 (L): HA 5.000 5.000 4.517 0.483 RESID 5 (L): C 174.869 174.869 176.152 -1.283 RESID 5 (L): CA 52.387 52.387 53.481 -1.094 RESID 5 (L): CB 42.675 42.675 41.446 1.229 RESID 6 (R): N 120.502 120.502 123.339 -2.837 RESID 6 (R): HA 4.909 4.909 4.446 0.463 RESID 6 (R): C 174.094 174.094 174.477 -0.383 RESID 6 (R): CA 53.958 53.958 54.532 -0.574 RESID 6 (R): CB 33.054 33.054 30.579 2.475 RESID 7 (F): N 118.205 118.205 122.593 -4.388 RESID 7 (F): HA 4.931 4.931 4.940 -0.009 RESID 7 (F): C 175.175 175.175 174.567 0.608 RESID 7 (F): CA 57.185 57.185 56.826 0.359 RESID 7 (F): CB 42.438 42.438 40.953 1.485 RESID 7 (F): H 8.097 8.097 7.940 0.157 RESID 8 (F): N 117.421 117.421 120.256 -2.835 RESID 8 (F): HA 4.515 4.515 4.636 -0.121 RESID 8 (F): C 174.270 174.270 175.736 -1.466 RESID 8 (F): CA 57.211 57.211 56.913 0.298 RESID 8 (F): CB 43.500 43.500 41.264 2.236 RESID 8 (F): H 6.785 6.785 8.209 -1.424 RESID 9 (A): HA 4.049 4.049 4.004 0.045 RESID 9 (A): CA 53.403 53.403 54.071 -0.667 RESID 9 (A): CB 17.855 17.855 17.315 0.540 RESID 10 (T): HA 4.049 4.049 4.302 -0.253 RESID 10 (T): C 176.821 176.821 176.960 -0.139 RESID 10 (T): CA 65.403 65.403 65.974 -0.571 RESID 10 (T): CB 68.798 68.798 68.724 0.074 RESID 11 (F): N 116.872 116.872 118.834 -1.962 RESID 11 (F): HA 4.681 4.681 4.354 0.328 RESID 11 (F): C 177.350 177.350 177.497 -0.147 RESID 11 (F): CA 56.351 56.351 58.530 -2.179 RESID 11 (F): CB 36.644 36.644 37.466 -0.822 RESID 11 (F): H 7.454 7.454 7.801 -0.347 RESID 12 (R): N 121.435 121.435 120.919 0.516 RESID 12 (R): HA 3.647 3.647 3.965 -0.318 RESID 12 (R): C 178.114 178.114 178.247 -0.133 RESID 12 (R): CA 58.634 58.634 59.404 -0.770 RESID 12 (R): CB 29.291 29.291 30.366 -1.075 RESID 13 (E): N 118.241 118.241 118.476 -0.235 RESID 13 (E): HA 3.910 3.910 4.083 -0.173 RESID 13 (E): C 178.360 178.360 178.923 -0.563 RESID 13 (E): CA 58.743 58.743 58.790 -0.047 RESID 13 (E): CB 29.027 29.027 28.975 0.052 RESID 13 (E): H 7.312 7.312 7.706 -0.394 RESID 14 (V): N 116.891 116.891 120.093 -3.202 RESID 14 (V): HA 3.666 3.666 3.776 -0.110 RESID 14 (V): C 177.255 177.255 177.375 -0.120 RESID 14 (V): CA 65.337 65.337 65.582 -0.245 RESID 14 (V): CB 32.309 32.309 31.818 0.491 RESID 15 (V): N 116.993 116.993 115.464 1.529 RESID 15 (V): HA 3.241 3.241 2.928 0.313 RESID 15 (V): C 177.067 177.067 176.564 0.503 RESID 15 (V): CA 64.321 64.321 63.190 1.131 RESID 15 (V): CB 31.958 31.958 31.397 0.561 RESID 16 (G): N 107.110 107.110 106.542 0.568 RESID 16 (G): C 173.459 173.459 174.092 -0.633 RESID 16 (G): CA 44.966 44.966 45.665 -0.699 RESID 16 (G): H 8.054 8.054 7.739 0.315 RESID 17 (Q): N 114.225 114.225 117.530 -3.305 RESID 17 (Q): HA 4.542 4.542 4.635 -0.093 RESID 17 (Q): C 173.435 173.435 174.538 -1.103 RESID 17 (Q): CA 53.885 53.885 54.336 -0.451 RESID 17 (Q): CB 33.085 33.085 31.988 1.097 RESID 18 (K): N 117.725 117.725 120.243 -2.518 RESID 18 (K): HA 3.990 3.990 4.233 -0.243 RESID 18 (K): C 175.880 175.880 175.876 0.004 RESID 18 (K): CA 58.852 58.852 57.273 1.579 RESID 18 (K): CB 32.822 32.822 33.072 -0.250 RESID 18 (K): H 8.398 8.398 8.609 -0.211 RESID 19 (S): N 111.541 111.541 114.126 -2.585 RESID 19 (S): HA 5.658 5.658 4.884 0.774 RESID 19 (S): C 173.294 173.294 173.156 0.138 RESID 19 (S): CA 56.604 56.604 57.445 -0.841 RESID 19 (S): CB 65.282 65.282 66.147 -0.865 RESID 19 (S): H 7.552 7.552 7.604 -0.052 RESID 20 (I): N 119.365 119.365 116.600 2.765 RESID 20 (I): HA 4.531 4.531 4.699 -0.168 RESID 20 (I): C 173.388 173.388 173.112 0.276 RESID 20 (I): CA 59.497 59.497 58.731 0.766 RESID 20 (I): CB 42.009 42.009 41.237 0.771 RESID 21 (Y): N 121.568 121.568 119.525 2.043 RESID 21 (Y): HA 5.524 5.524 5.526 -0.002 RESID 21 (Y): C 175.927 175.927 175.693 0.234 RESID 21 (Y): CA 57.257 57.257 56.824 0.433 RESID 21 (Y): CB 39.701 39.701 40.391 -0.690 RESID 21 (Y): H 8.568 8.568 8.431 0.137 RESID 22 (W): N 125.691 125.691 127.215 -1.524 RESID 22 (W): HA 5.251 5.251 4.911 0.340 RESID 22 (W): C 174.787 174.787 175.239 -0.452 RESID 22 (W): CA 54.465 54.465 56.494 -2.029 RESID 22 (W): CB 35.215 35.215 32.461 2.754 RESID 22 (W): H 9.178 9.178 9.053 0.125 RESID 23 (R): N 123.824 123.824 126.852 -3.028 RESID 23 (R): HA 5.406 5.406 5.049 0.357 RESID 23 (R): C 175.927 175.927 175.449 0.478 RESID 23 (R): CA 55.263 55.263 54.762 0.501 RESID 23 (R): CB 30.830 30.830 30.761 0.069 RESID 24 (V): N 118.260 118.260 121.104 -2.844 RESID 24 (V): HA 4.718 4.718 4.768 -0.050 RESID 24 (V): C 174.411 174.411 174.378 0.033 RESID 24 (V): CA 58.453 58.453 59.204 -0.751 RESID 24 (V): CB 36.137 36.137 35.679 0.458 RESID 25 (D): N 121.307 121.307 119.368 1.939 RESID 25 (D): HA 4.714 4.714 4.869 -0.155 RESID 25 (D): C 176.915 176.915 177.149 -0.234 RESID 25 (D): CA 55.263 55.263 54.704 0.559 RESID 25 (D): CB 41.924 41.924 42.693 -0.769 RESID 25 (D): H 8.344 8.344 8.459 -0.115 RESID 26 (D): N 118.495 118.495 123.536 -5.041 RESID 26 (D): HA 4.380 4.380 4.462 -0.082 RESID 26 (D): C 175.281 175.281 176.916 -1.635 RESID 26 (D): CA 55.516 55.516 57.034 -1.518 RESID 26 (D): CB 40.022 40.022 41.295 -1.273 RESID 26 (D): H 8.051 8.051 8.747 -0.696 RESID 27 (D): N 116.103 116.103 118.512 -2.409 RESID 27 (D): HA 4.742 4.742 4.551 0.191 RESID 27 (D): C 176.915 176.915 176.142 0.773 RESID 27 (D): CA 52.362 52.362 54.384 -2.022 RESID 27 (D): CB 40.072 40.072 41.431 -1.359 RESID 27 (D): H 7.938 7.938 8.084 -0.146 RESID 28 (A): N 124.052 124.052 121.627 2.425 RESID 28 (A): HA 4.417 4.417 4.234 0.183 RESID 28 (A): C 177.373 177.373 176.900 0.473 RESID 28 (A): CA 53.403 53.403 52.586 0.817 RESID 28 (A): CB 19.372 19.372 19.527 -0.155 RESID 28 (A): H 7.744 7.744 7.343 0.401 RESID 29 (T): N 110.406 110.406 112.555 -2.149 RESID 29 (T): HA 4.930 4.930 4.553 0.377 RESID 29 (T): C 177.067 177.067 175.837 1.230 RESID 29 (T): CA 59.178 59.178 59.327 -0.148 RESID 29 (T): CB 73.462 73.462 71.540 1.921 RESID 30 (V): N 119.256 119.256 120.955 -1.699 RESID 30 (V): HA 3.444 3.444 3.675 -0.231 RESID 30 (V): C 177.185 177.185 178.076 -0.891 RESID 30 (V): CA 67.625 67.625 66.303 1.322 RESID 30 (V): CB 32.074 32.074 31.135 0.939 RESID 31 (G): N 107.468 107.468 106.646 0.822 RESID 31 (G): C 175.422 175.422 175.384 0.038 RESID 31 (G): CA 48.664 48.664 47.162 1.502 RESID 31 (G): H 9.272 9.272 8.581 0.691 RESID 32 (D): N 120.430 120.430 122.743 -2.313 RESID 32 (D): HA 4.413 4.413 4.387 0.026 RESID 32 (D): C 179.301 179.301 178.446 0.855 RESID 32 (D): CA 57.692 57.692 57.841 -0.149 RESID 32 (D): CB 41.204 41.204 40.498 0.706 RESID 32 (D): H 7.459 7.459 7.725 -0.266 RESID 33 (V): N 121.415 121.415 119.577 1.838 RESID 33 (V): HA 3.774 3.774 3.797 -0.023 RESID 33 (V): C 178.067 178.067 177.778 0.289 RESID 33 (V): CA 66.792 66.792 66.764 0.028 RESID 33 (V): CB 31.618 31.618 31.771 -0.153 RESID 34 (L): N 118.789 118.789 117.534 1.255 RESID 34 (L): HA 3.990 3.990 3.983 0.007 RESID 34 (L): C 178.878 178.878 178.567 0.311 RESID 34 (L): CA 58.381 58.381 58.103 0.278 RESID 34 (L): CB 40.896 40.896 40.639 0.257 RESID 35 (R): N 118.530 118.530 119.460 -0.930 RESID 35 (R): HA 3.863 3.863 4.013 -0.150 RESID 35 (R): C 180.276 180.276 178.481 1.795 RESID 35 (R): CA 60.258 60.258 58.843 1.415 RESID 35 (R): CB 30.798 30.798 29.187 1.611 RESID 36 (S): N 117.304 117.304 115.649 1.655 RESID 36 (S): HA 4.392 4.392 4.397 -0.005 RESID 36 (S): C 177.009 177.009 176.242 0.767 RESID 36 (S): CA 62.477 62.477 61.985 0.492 RESID 36 (S): CB 63.051 63.051 63.359 -0.308 RESID 36 (S): H 8.312 8.312 7.493 0.819 RESID 37 (L): N 124.397 124.397 121.984 2.413 RESID 37 (L): HA 4.226 4.226 4.172 0.054 RESID 37 (L): C 178.642 178.642 178.646 -0.004 RESID 37 (L): CA 58.453 58.453 57.536 0.917 RESID 37 (L): CB 42.606 42.606 41.251 1.355 RESID 38 (E): N 116.114 116.114 118.470 -2.356 RESID 38 (E): HA 3.721 3.721 4.328 -0.607 RESID 38 (E): C 176.950 176.950 177.997 -1.047 RESID 38 (E): CA 61.020 61.020 58.729 2.291 RESID 38 (E): CB 29.735 29.735 28.563 1.172 RESID 38 (E): H 7.766 7.766 7.867 -0.101 RESID 39 (A): N 117.203 117.203 121.121 -3.918 RESID 39 (A): HA 4.217 4.217 4.193 0.024 RESID 39 (A): C 178.901 178.901 179.269 -0.368 RESID 39 (A): CA 53.403 53.403 54.385 -0.982 RESID 39 (A): CB 18.828 18.828 18.377 0.451 RESID 39 (A): H 7.402 7.402 7.657 -0.255 RESID 40 (E): N 117.510 117.510 117.731 -0.221 RESID 40 (E): HA 4.124 4.124 4.237 -0.113 RESID 40 (E): C 176.386 176.386 177.155 -0.769 RESID 40 (E): CA 57.402 57.402 57.534 -0.132 RESID 40 (E): CB 31.003 31.003 30.762 0.241 RESID 40 (E): H 7.897 7.897 7.790 0.107 RESID 41 (Y): N 116.741 116.741 120.074 -3.333 RESID 41 (Y): HA 4.645 4.645 4.502 0.143 RESID 41 (Y): C 175.457 175.457 176.709 -1.252 RESID 41 (Y): CA 56.423 56.423 58.045 -1.622 RESID 41 (Y): CB 38.479 38.479 38.284 0.195 RESID 41 (Y): H 7.835 7.835 8.357 -0.522 RESID 42 (D): N 126.302 126.302 126.002 0.300 RESID 42 (D): HA 4.417 4.417 4.474 -0.057 RESID 42 (D): C 179.254 179.254 177.891 1.363 RESID 42 (D): CA 57.366 57.366 57.498 -0.132 RESID 42 (D): CB 40.246 40.246 40.966 -0.720 RESID 42 (D): H 8.762 8.762 8.789 -0.027 RESID 43 (G): N 104.595 104.595 107.029 -2.434 RESID 43 (G): C 173.988 173.988 174.895 -0.907 RESID 43 (G): CA 46.163 46.163 45.725 0.438 RESID 43 (G): H 9.069 9.069 8.628 0.441 RESID 44 (L): N 115.649 115.649 120.438 -4.789 RESID 44 (L): HA 4.322 4.322 4.383 -0.061 RESID 44 (L): C 176.456 176.456 175.846 0.610 RESID 44 (L): CA 53.890 53.890 53.476 0.414 RESID 44 (L): CB 41.668 41.668 42.075 -0.407 RESID 45 (A): N 124.270 124.270 122.317 1.953 RESID 45 (A): HA 3.929 3.929 4.267 -0.338 RESID 45 (A): C 179.042 179.042 178.252 0.790 RESID 45 (A): CA 54.418 54.418 53.619 0.799 RESID 45 (A): CB 17.958 17.958 18.901 -0.943 RESID 45 (A): H 7.330 7.330 7.096 0.234 RESID 46 (G): N 111.754 111.754 112.597 -0.843 RESID 46 (G): C 174.446 174.446 175.086 -0.640 RESID 46 (G): CA 46.018 46.018 46.508 -0.490 RESID 46 (G): H 8.393 8.393 8.700 -0.307 RESID 47 (R): N 116.125 116.125 117.064 -0.939 RESID 47 (R): HA 4.470 4.470 4.650 -0.180 RESID 47 (R): C 175.398 175.398 176.730 -1.332 RESID 47 (R): CA 56.061 56.061 56.974 -0.913 RESID 47 (R): CB 31.618 31.618 31.665 -0.047 RESID 48 (L): N 117.031 117.031 116.410 0.621 RESID 48 (L): HA 4.694 4.694 4.786 -0.092 RESID 48 (L): C 176.491 176.491 175.012 1.479 RESID 48 (L): CA 56.051 56.051 55.296 0.755 RESID 48 (L): CB 43.263 43.263 42.691 0.572 RESID 49 (I): N 118.516 118.516 117.865 0.651 RESID 49 (I): HA 4.694 4.694 4.745 -0.051 RESID 49 (I): C 176.092 176.092 173.643 2.449 RESID 49 (I): CA 59.214 59.214 60.044 -0.830 RESID 49 (I): CB 41.469 41.469 42.026 -0.557 RESID 50 (E): N 127.173 127.173 123.674 3.499 RESID 50 (E): HA 4.498 4.498 4.606 -0.108 RESID 50 (E): C 175.116 175.116 174.986 0.130 RESID 50 (E): CA 56.169 56.169 56.063 0.106 RESID 50 (E): CB 34.051 34.051 33.569 0.482 RESID 50 (E): H 9.208 9.208 8.523 0.685 RESID 51 (D): N 129.393 129.393 126.018 3.375 RESID 51 (D): HA 4.294 4.294 4.379 -0.085 RESID 51 (D): C 175.986 175.986 175.826 0.160 RESID 51 (D): CA 55.480 55.480 55.199 0.281 RESID 51 (D): CB 39.612 39.612 40.098 -0.486 RESID 51 (D): H 9.539 9.539 8.960 0.579 RESID 52 (G): N 102.951 102.951 104.394 -1.443 RESID 52 (G): C 172.377 172.377 174.241 -1.864 RESID 52 (G): CA 45.800 45.800 45.242 0.557 RESID 52 (G): H 8.255 8.255 8.364 -0.110 RESID 53 (E): N 119.826 119.826 120.030 -0.204 RESID 53 (E): HA 4.791 4.791 4.631 0.160 RESID 53 (E): C 174.634 174.634 177.402 -2.768 RESID 53 (E): CA 53.522 53.522 55.179 -1.657 RESID 53 (E): CB 33.433 33.433 31.217 2.216 RESID 53 (E): H 7.542 7.542 7.681 -0.139 RESID 54 (V): N 122.950 122.950 112.917 10.033 RESID 54 (V): HA 3.827 3.827 3.934 -0.107 RESID 54 (V): C 177.173 177.173 175.999 1.174 RESID 54 (V): CA 64.435 64.435 64.253 0.182 RESID 54 (V): CB 31.344 31.344 32.332 -0.988 RESID 55 (K): N 101.377 101.377 115.191 -13.814 RESID 55 (K): HA 4.108 4.108 4.424 -0.316 RESID 55 (K): C 173.830 173.830 173.862 -0.032 RESID 55 (K): CA 55.180 55.180 55.918 -0.738 RESID 55 (K): CB 33.343 33.343 33.083 0.260 RESID 55 (K): H 8.510 8.510 7.638 0.872 RESID 56 (P): HA 4.061 4.061 4.398 -0.337 RESID 56 (P): C 176.656 176.656 176.872 -0.216 RESID 56 (P): CA 64.652 64.652 64.222 0.430 RESID 56 (P): CB 31.622 31.622 31.791 -0.169 RESID 57 (H): N 113.983 113.983 114.567 -0.584 RESID 57 (H): HA 4.136 4.136 4.157 -0.021 RESID 57 (H): C 174.364 174.364 174.424 -0.060 RESID 57 (H): CA 58.321 58.321 57.233 1.088 RESID 57 (H): CB 27.884 27.884 29.159 -1.274 RESID 57 (H): H 8.291 8.291 8.536 -0.245 RESID 58 (V): N 122.302 122.302 121.913 0.389 RESID 58 (V): HA 4.132 4.132 4.090 0.042 RESID 58 (V): C 175.351 175.351 174.939 0.412 RESID 58 (V): CA 63.383 63.383 62.658 0.725 RESID 58 (V): CB 31.882 31.882 32.227 -0.346 RESID 59 (N): N 126.310 126.310 128.777 -2.467 RESID 59 (N): HA 5.190 5.190 4.928 0.262 RESID 59 (N): C 173.588 173.588 174.049 -0.461 RESID 59 (N): CA 51.879 51.879 52.679 -0.800 RESID 59 (N): CB 40.784 40.784 38.980 1.804 RESID 60 (V): N 124.311 124.311 119.586 4.725 RESID 60 (V): HA 5.247 5.247 4.774 0.473 RESID 60 (V): C 174.893 174.893 174.149 0.744 RESID 60 (V): CA 60.701 60.701 60.267 0.433 RESID 60 (V): CB 33.570 33.570 33.554 0.016 RESID 61 (L): N 126.125 126.125 126.785 -0.660 RESID 61 (L): HA 5.247 5.247 4.893 0.354 RESID 61 (L): C 175.868 175.868 175.622 0.246 RESID 61 (L): CA 52.906 52.906 53.959 -1.053 RESID 61 (L): CB 44.458 44.458 45.594 -1.136 RESID 62 (K): N 121.151 121.151 122.832 -1.681 RESID 62 (K): HA 4.877 4.877 4.646 0.231 RESID 62 (K): C 176.139 176.139 176.427 -0.288 RESID 62 (K): CA 54.719 54.719 55.013 -0.294 RESID 62 (K): CB 34.653 34.653 32.759 1.894 RESID 62 (K): H 9.120 9.120 8.949 0.171 RESID 63 (N): N 128.748 128.748 126.331 2.417 RESID 63 (N): HA 4.494 4.494 4.458 0.036 RESID 63 (N): C 175.492 175.492 175.169 0.323 RESID 63 (N): CA 54.501 54.501 54.263 0.238 RESID 63 (N): CB 37.234 37.234 36.648 0.586 RESID 64 (G): N 101.502 101.502 102.365 -0.863 RESID 64 (G): C 173.106 173.106 173.995 -0.889 RESID 64 (G): CA 45.764 45.764 45.070 0.694 RESID 64 (G): H 8.052 8.052 8.789 -0.737 RESID 65 (R): N 121.729 121.729 123.385 -1.656 RESID 65 (R): HA 4.689 4.689 4.442 0.247 RESID 65 (R): C 175.328 175.328 175.299 0.029 RESID 65 (R): CA 54.211 54.211 53.970 0.241 RESID 65 (R): CB 32.167 32.167 30.614 1.553 RESID 66 (E): N 127.198 127.198 128.641 -1.443 RESID 66 (E): HA 4.409 4.409 4.381 0.028 RESID 66 (E): C 179.312 179.312 177.427 1.885 RESID 66 (E): CA 57.945 57.945 56.635 1.310 RESID 66 (E): CB 29.977 29.977 29.805 0.172 RESID 66 (E): H 9.505 9.505 9.041 0.464 RESID 67 (V): N 117.696 117.696 123.671 -5.975 RESID 67 (V): HA 4.095 4.095 3.972 0.123 RESID 67 (V): C 179.019 179.019 177.006 2.013 RESID 67 (V): CA 65.160 65.160 64.623 0.538 RESID 67 (V): CB 31.047 31.047 31.209 -0.162 RESID 68 (V): N 121.124 121.124 117.008 4.116 RESID 68 (V): HA 4.014 4.014 3.762 0.252 RESID 68 (V): C 176.104 176.104 176.269 -0.165 RESID 68 (V): CA 64.067 64.067 64.434 -0.367 RESID 68 (V): CB 30.867 30.867 31.234 -0.367 RESID 69 (H): N 117.992 117.992 118.365 -0.373 RESID 69 (H): HA 4.897 4.897 4.513 0.384 RESID 69 (H): C 175.034 175.034 174.997 0.037 RESID 69 (H): CA 55.734 55.734 57.689 -1.955 RESID 69 (H): CB 30.639 30.639 30.098 0.541 RESID 69 (H): H 7.347 7.347 7.540 -0.193 RESID 70 (L): N 123.360 123.360 115.118 8.242 RESID 70 (L): HA 4.742 4.742 4.737 0.005 RESID 70 (L): C 175.116 175.116 175.508 -0.392 RESID 70 (L): CA 53.631 53.631 52.619 1.012 RESID 70 (L): CB 39.893 39.893 43.790 -3.897 RESID 71 (D): N 120.898 120.898 120.970 -0.072 RESID 71 (D): HA 5.231 5.231 4.556 0.675 RESID 71 (D): C 176.809 176.809 176.222 0.587 RESID 71 (D): CA 53.051 53.051 55.687 -2.636 RESID 71 (D): CB 42.738 42.738 40.267 2.471 RESID 71 (D): H 7.776 7.776 8.423 -0.647 RESID 72 (G): N 107.726 107.726 111.559 -3.833 RESID 72 (G): C 178.008 178.008 175.289 2.719 RESID 72 (G): CA 46.547 46.547 46.531 0.016 RESID 72 (G): H 8.044 8.044 8.409 -0.365 RESID 73 (M): N 126.964 126.964 118.366 8.598 RESID 73 (M): HA 3.943 3.943 4.384 -0.441 RESID 73 (M): C 176.538 176.538 175.605 0.933 RESID 73 (M): CA 57.148 57.148 56.683 0.465 RESID 73 (M): CB 33.100 33.100 32.532 0.568 RESID 73 (M): H 9.771 9.771 7.926 1.845 RESID 74 (A): N 118.820 118.820 116.662 2.158 RESID 74 (A): HA 4.433 4.433 4.525 -0.092 RESID 74 (A): C 176.198 176.198 176.532 -0.334 RESID 74 (A): CA 51.906 51.906 51.641 0.265 RESID 74 (A): CB 18.429 18.429 19.070 -0.641 RESID 74 (A): H 7.615 7.615 7.858 -0.243 RESID 75 (T): N 116.102 116.102 114.695 1.407 RESID 75 (T): HA 3.924 3.924 4.212 -0.288 RESID 75 (T): C 172.789 172.789 174.733 -1.944 RESID 75 (T): CA 65.591 65.591 64.162 1.429 RESID 75 (T): CB 69.653 69.653 69.417 0.236 RESID 76 (A): N 100.620 100.620 121.952 -21.332 RESID 76 (A): HA 4.230 4.230 4.386 -0.156 RESID 76 (A): C 176.221 176.221 175.872 0.349 RESID 76 (A): CA 52.133 52.133 51.742 0.391 RESID 76 (A): CB 19.946 19.946 19.030 0.916 RESID 76 (A): H 8.659 8.659 7.933 0.726 RESID 77 (L): N 120.277 120.277 121.727 -1.450 RESID 77 (L): HA 4.624 4.624 4.368 0.256 RESID 77 (L): C 173.435 173.435 175.239 -1.804 RESID 77 (L): CA 53.403 53.403 55.779 -2.376 RESID 77 (L): CB 46.685 46.685 42.808 3.877 RESID 78 (D): N 120.357 120.357 121.782 -1.425 RESID 78 (D): HA 5.043 5.043 4.815 0.228 RESID 78 (D): C 174.634 174.634 174.681 -0.047 RESID 78 (D): CA 52.979 52.979 52.358 0.621 RESID 78 (D): CB 45.522 45.522 43.463 2.059 RESID 78 (D): H 8.944 8.944 8.085 0.859 RESID 79 (D): N 116.839 116.839 120.102 -3.263 RESID 79 (D): HA 4.323 4.323 4.499 -0.176 RESID 79 (D): C 177.655 177.655 177.042 0.613 RESID 79 (D): CA 56.459 56.459 54.758 1.702 RESID 79 (D): CB 42.309 42.309 40.944 1.365 RESID 79 (D): H 8.285 8.285 8.614 -0.329 RESID 80 (G): N 115.504 115.504 112.330 3.174 RESID 80 (G): C 174.893 174.893 174.202 0.691 RESID 80 (G): CA 45.111 45.111 45.413 -0.302 RESID 80 (G): H 9.336 9.336 8.799 0.537 RESID 81 (D): N 122.009 122.009 122.609 -0.600 RESID 81 (D): HA 4.840 4.840 4.673 0.167 RESID 81 (D): C 174.082 174.082 174.790 -0.708 RESID 81 (D): CA 55.734 55.734 54.631 1.103 RESID 81 (D): CB 42.288 42.288 41.739 0.549 RESID 81 (D): H 8.211 8.211 7.612 0.599 RESID 82 (A): N 119.417 119.417 127.025 -7.608 RESID 82 (A): HA 5.756 5.756 4.877 0.879 RESID 82 (A): C 177.890 177.890 176.306 1.584 RESID 82 (A): CA 49.353 49.353 50.620 -1.267 RESID 82 (A): CB 20.604 20.604 20.103 0.501 RESID 82 (A): H 8.381 8.381 8.364 0.017 RESID 83 (V): N 127.546 127.546 126.445 1.101 RESID 83 (V): HA 5.182 5.182 4.377 0.805 RESID 83 (V): C 174.987 174.987 175.611 -0.624 RESID 83 (V): CA 60.084 60.084 61.775 -1.690 RESID 83 (V): CB 33.574 33.574 31.965 1.609 RESID 84 (S): N 121.871 121.871 125.020 -3.149 RESID 84 (S): HA 5.373 5.373 5.087 0.286 RESID 84 (S): C 173.165 173.165 174.122 -0.957 RESID 84 (S): CA 56.967 56.967 57.750 -0.783 RESID 84 (S): CB 65.083 65.083 63.211 1.872 RESID 84 (S): H 8.877 8.877 8.354 0.523 RESID 85 (V): N 122.351 122.351 120.341 2.010 RESID 85 (V): HA 4.844 4.844 4.846 -0.002 RESID 85 (V): C 173.953 173.953 173.995 -0.042 RESID 85 (V): CA 61.897 61.897 60.372 1.525 RESID 85 (V): CB 33.433 33.433 33.947 -0.514 RESID 86 (F): N 124.445 124.445 122.353 2.092 RESID 86 (F): HA 5.227 5.227 5.224 0.003 RESID 86 (F): C 173.500 173.500 173.598 -0.098 RESID 86 (F): CA 54.164 54.164 54.469 -0.305 RESID 86 (F): CB 40.707 40.707 41.672 -0.965 RESID 86 (F): H 9.174 9.174 9.183 -0.009 RESID 87 (P): HA 4.424 4.424 3.597 0.827 RESID 87 (P): CA 61.528 61.528 61.017 0.512 RESID 87 (P): CB 29.027 29.027 30.594 -1.567 RESID 88 (P): HA 4.533 4.533 4.636 -0.103 RESID 88 (P): C 177.397 177.397 177.695 -0.298 RESID 88 (P): CA 62.767 62.767 62.691 0.076 RESID 88 (P): CB 32.024 32.024 32.202 -0.178 RESID 89 (V): N 122.083 122.083 118.058 4.025 RESID 89 (V): HA 4.002 4.002 4.157 -0.155 RESID 89 (V): C 176.198 176.198 175.473 0.725 RESID 89 (V): CA 62.544 62.544 62.618 -0.074 RESID 89 (V): CB 32.544 32.544 31.899 0.645 RESID 90 (A): N 127.234 127.234 122.514 4.720 RESID 90 (A): HA 4.331 4.331 4.507 -0.176 RESID 90 (A): C 177.878 177.878 175.906 1.972 RESID 90 (A): CA 52.508 52.508 51.621 0.887 RESID 90 (A): CB 19.263 19.263 20.343 -1.080 RESID 90 (A): H 8.332 8.332 7.673 0.659 RESID 91 (G): N 109.104 109.104 107.472 1.632 RESID 91 (G): C 173.694 173.694 174.806 -1.112 RESID 91 (G): CA 45.220 45.220 44.628 0.592 RESID 91 (G): H 8.267 8.267 8.598 -0.331 N HA C CA CB H RESID -10 (R): -0.452 -0.051 1.329 1.090 0.337 ----- RESID -9 (D): 3.256 0.292 -0.015 0.659 0.172 0.781 RESID -8 (Y): -1.698 -0.065 0.292 -0.276 0.334 -0.476 RESID -7 (K): 5.009 -0.177 0.470 1.033 -1.332 1.016 RESID -6 (D): 1.116 ----- ----- ----- ----- -0.345 RESID -3 (D): ----- -0.373 -0.835 0.829 -1.109 ----- RESID -2 (K): -1.630 0.202 0.076 -0.528 0.993 -0.430 RESID -1 (G): 1.063 ----- 0.600 -0.369 ----- 0.328 RESID 0 (V): 0.168 -0.045 -0.028 0.625 0.946 0.823 RESID 1 (M): -1.075 -0.224 -2.107 -0.267 -1.065 0.502 RESID 2 (E): -2.153 -0.241 -1.016 0.844 1.407 0.474 RESID 3 (L): -1.686 0.180 -0.339 -0.794 2.279 ----- RESID 4 (E): -0.897 -0.026 -1.865 -0.276 1.596 0.127 RESID 5 (L): 0.030 0.483 -1.283 -1.094 1.229 ----- RESID 6 (R): -2.837 0.463 -0.383 -0.574 2.475 ----- RESID 7 (F): -4.388 -0.009 0.608 0.359 1.485 0.157 RESID 8 (F): -2.835 -0.121 -1.466 0.298 2.236 -1.424 RESID 9 (A): ----- 0.045 ----- -0.667 0.540 ----- RESID 10 (T): ----- -0.253 -0.139 -0.571 0.074 ----- RESID 11 (F): -1.962 0.328 -0.147 -2.179 -0.822 -0.347 RESID 12 (R): 0.516 -0.318 -0.133 -0.770 -1.075 ----- RESID 13 (E): -0.235 -0.173 -0.563 -0.047 0.052 -0.394 RESID 14 (V): -3.202 -0.110 -0.120 -0.245 0.491 ----- RESID 15 (V): 1.529 0.313 0.503 1.131 0.561 ----- RESID 16 (G): 0.568 ----- -0.633 -0.699 ----- 0.315 RESID 17 (Q): -3.305 -0.093 -1.103 -0.451 1.097 ----- RESID 18 (K): -2.518 -0.243 0.004 1.579 -0.250 -0.211 RESID 19 (S): -2.585 0.774 0.138 -0.841 -0.865 -0.052 RESID 20 (I): 2.765 -0.168 0.276 0.766 0.771 ----- RESID 21 (Y): 2.043 -0.002 0.234 0.433 -0.690 0.137 RESID 22 (W): -1.524 0.340 -0.452 -2.029 2.754 0.125 RESID 23 (R): -3.028 0.357 0.478 0.501 0.069 ----- RESID 24 (V): -2.844 -0.050 0.033 -0.751 0.458 ----- RESID 25 (D): 1.939 -0.155 -0.234 0.559 -0.769 -0.115 RESID 26 (D): -5.041 -0.082 -1.635 -1.518 -1.273 -0.696 RESID 27 (D): -2.409 0.191 0.773 -2.022 -1.359 -0.146 RESID 28 (A): 2.425 0.183 0.473 0.817 -0.155 0.401 RESID 29 (T): -2.149 0.377 1.230 -0.148 1.921 ----- RESID 30 (V): -1.699 -0.231 -0.891 1.322 0.939 ----- RESID 31 (G): 0.822 ----- 0.038 1.502 ----- 0.691 RESID 32 (D): -2.313 0.026 0.855 -0.149 0.706 -0.266 RESID 33 (V): 1.838 -0.023 0.289 0.028 -0.153 ----- RESID 34 (L): 1.255 0.007 0.311 0.278 0.257 ----- RESID 35 (R): -0.930 -0.150 1.795 1.415 1.611 ----- RESID 36 (S): 1.655 -0.005 0.767 0.492 -0.308 0.819 RESID 37 (L): 2.413 0.054 -0.004 0.917 1.355 ----- RESID 38 (E): -2.356 -0.607 -1.047 2.291 1.172 -0.101 RESID 39 (A): -3.918 0.024 -0.368 -0.982 0.451 -0.255 RESID 40 (E): -0.221 -0.113 -0.769 -0.132 0.241 0.107 RESID 41 (Y): -3.333 0.143 -1.252 -1.622 0.195 -0.522 RESID 42 (D): 0.300 -0.057 1.363 -0.132 -0.720 -0.027 RESID 43 (G): -2.434 ----- -0.907 0.438 ----- 0.441 RESID 44 (L): -4.789 -0.061 0.610 0.414 -0.407 ----- RESID 45 (A): 1.953 -0.338 0.790 0.799 -0.943 0.234 RESID 46 (G): -0.843 ----- -0.640 -0.490 ----- -0.307 RESID 47 (R): -0.939 -0.180 -1.332 -0.913 -0.047 ----- RESID 48 (L): 0.621 -0.092 1.479 0.755 0.572 ----- RESID 49 (I): 0.651 -0.051 2.449 -0.830 -0.557 ----- RESID 50 (E): 3.499 -0.108 0.130 0.106 0.482 0.685 RESID 51 (D): 3.375 -0.085 0.160 0.281 -0.486 0.579 RESID 52 (G): -1.443 ----- -1.864 0.557 ----- -0.110 RESID 53 (E): -0.204 0.160 -2.768 -1.657 2.216 -0.139 RESID 54 (V): 10.033 -0.107 1.174 0.182 -0.988 ----- RESID 55 (K): -13.814 -0.316 -0.032 -0.738 0.260 0.872 RESID 56 (P): ----- -0.337 -0.216 0.430 -0.169 ----- RESID 57 (H): -0.584 -0.021 -0.060 1.088 -1.274 -0.245 RESID 58 (V): 0.389 0.042 0.412 0.725 -0.346 ----- RESID 59 (N): -2.467 0.262 -0.461 -0.800 1.804 ----- RESID 60 (V): 4.725 0.473 0.744 0.433 0.016 ----- RESID 61 (L): -0.660 0.354 0.246 -1.053 -1.136 ----- RESID 62 (K): -1.681 0.231 -0.288 -0.294 1.894 0.171 RESID 63 (N): 2.417 0.036 0.323 0.238 0.586 ----- RESID 64 (G): -0.863 ----- -0.889 0.694 ----- -0.737 RESID 65 (R): -1.656 0.247 0.029 0.241 1.553 ----- RESID 66 (E): -1.443 0.028 1.885 1.310 0.172 0.464 RESID 67 (V): -5.975 0.123 2.013 0.538 -0.162 ----- RESID 68 (V): 4.116 0.252 -0.165 -0.367 -0.367 ----- RESID 69 (H): -0.373 0.384 0.037 -1.955 0.541 -0.193 RESID 70 (L): 8.242 0.005 -0.392 1.012 -3.897 ----- RESID 71 (D): -0.072 0.675 0.587 -2.636 2.471 -0.647 RESID 72 (G): -3.833 ----- 2.719 0.016 ----- -0.365 RESID 73 (M): 8.598 -0.441 0.933 0.465 0.568 1.845 RESID 74 (A): 2.158 -0.092 -0.334 0.265 -0.641 -0.243 RESID 75 (T): 1.407 -0.288 -1.944 1.429 0.236 ----- RESID 76 (A): -21.332 -0.156 0.349 0.391 0.916 0.726 RESID 77 (L): -1.450 0.256 -1.804 -2.376 3.877 ----- RESID 78 (D): -1.425 0.228 -0.047 0.621 2.059 0.859 RESID 79 (D): -3.263 -0.176 0.613 1.702 1.365 -0.329 RESID 80 (G): 3.174 ----- 0.691 -0.302 ----- 0.537 RESID 81 (D): -0.600 0.167 -0.708 1.103 0.549 0.599 RESID 82 (A): -7.608 0.879 1.584 -1.267 0.501 0.017 RESID 83 (V): 1.101 0.805 -0.624 -1.690 1.609 ----- RESID 84 (S): -3.149 0.286 -0.957 -0.783 1.872 0.523 RESID 85 (V): 2.010 -0.002 -0.042 1.525 -0.514 ----- RESID 86 (F): 2.092 0.003 -0.098 -0.305 -0.965 -0.009 RESID 87 (P): ----- 0.827 ----- 0.512 -1.567 ----- RESID 88 (P): ----- -0.103 -0.298 0.076 -0.178 ----- RESID 89 (V): 4.025 -0.155 0.725 -0.074 0.645 ----- RESID 90 (A): 4.720 -0.176 1.972 0.887 -1.080 0.659 RESID 91 (G): 1.632 ----- -1.112 0.592 ----- -0.331 DATA CS_STAT_INFO N RMS: 3.958 ppm Count: 94 Average Difference: 0.494 +/- 3.948 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 110 Average Difference: -0.079 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 98 Average Difference: 0.009 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 100 Average Difference: -0.010 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 89 Average Difference: -0.340 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 94 Average Difference: -0.360 +/- 0.673 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 173.285 0.879 RESID -11 (G): CA 45.228 45.228 44.991 0.237 RESID -10 (R): N 120.532 120.532 122.798 -2.266 RESID -10 (R): HA 4.299 4.299 4.792 -0.493 RESID -10 (R): C 175.927 175.927 174.698 1.229 RESID -10 (R): CA 56.069 56.069 55.590 0.479 RESID -10 (R): CB 30.844 30.844 32.570 -1.726 RESID -9 (D): N 121.418 121.418 124.395 -2.977 RESID -9 (D): HA 4.572 4.572 4.917 -0.345 RESID -9 (D): C 175.763 175.763 175.521 0.242 RESID -9 (D): CA 54.247 54.247 53.754 0.493 RESID -9 (D): CB 41.136 41.136 42.634 -1.498 RESID -9 (D): H 8.390 8.390 8.505 -0.115 RESID -8 (Y): N 120.455 120.455 121.169 -0.714 RESID -8 (Y): HA 4.510 4.510 4.277 0.233 RESID -8 (Y): C 175.528 175.528 175.356 0.172 RESID -8 (Y): CA 57.982 57.982 58.204 -0.222 RESID -8 (Y): CB 38.757 38.757 38.518 0.239 RESID -8 (Y): H 8.019 8.019 8.665 -0.646 RESID -7 (K): N 123.104 123.104 119.471 3.633 RESID -7 (K): HA 4.266 4.266 4.437 -0.171 RESID -7 (K): C 176.021 176.021 175.275 0.746 RESID -7 (K): CA 56.096 56.096 54.356 1.740 RESID -7 (K): CB 33.332 33.332 33.179 0.153 RESID -7 (K): H 8.163 8.163 7.592 0.571 RESID -6 (D): N 121.396 121.396 124.324 -2.928 RESID -6 (D): H 8.237 8.237 8.571 -0.334 RESID -3 (D): HA 4.237 4.237 4.332 -0.095 RESID -3 (D): C 176.256 176.256 176.000 0.256 RESID -3 (D): CA 54.309 54.309 55.099 -0.790 RESID -3 (D): CB 41.158 41.158 39.920 1.238 RESID -2 (K): N 121.971 121.971 117.247 4.724 RESID -2 (K): HA 4.278 4.278 4.285 -0.007 RESID -2 (K): C 177.138 177.138 177.925 -0.787 RESID -2 (K): CA 56.568 56.568 57.265 -0.697 RESID -2 (K): CB 33.057 33.057 32.991 0.066 RESID -2 (K): H 8.011 8.011 8.035 -0.024 RESID -1 (G): N 111.332 111.332 108.171 3.161 RESID -1 (G): C 174.094 174.094 173.418 0.676 RESID -1 (G): CA 45.474 45.474 45.541 -0.067 RESID -1 (G): H 8.542 8.542 8.622 -0.080 RESID 0 (V): N 110.402 110.402 109.521 0.881 RESID 0 (V): HA 5.138 5.138 4.679 0.459 RESID 0 (V): C 173.353 173.353 173.544 -0.191 RESID 0 (V): CA 60.193 60.193 58.570 1.623 RESID 0 (V): CB 72.951 72.951 71.210 1.740 RESID 0 (V): H 8.331 8.331 7.308 1.023 RESID 1 (M): N 118.897 118.897 120.832 -1.935 RESID 1 (M): HA 4.813 4.813 5.140 -0.327 RESID 1 (M): C 172.295 172.295 174.981 -2.686 RESID 1 (M): CA 54.284 54.284 54.454 -0.170 RESID 1 (M): CB 35.591 35.591 35.219 0.372 RESID 1 (M): H 9.373 9.373 8.965 0.408 RESID 2 (E): N 122.636 122.636 125.094 -2.458 RESID 2 (E): HA 5.256 5.256 5.093 0.163 RESID 2 (E): C 174.822 174.822 174.929 -0.107 RESID 2 (E): CA 55.480 55.480 55.322 0.158 RESID 2 (E): CB 32.756 32.756 32.074 0.682 RESID 2 (E): H 9.237 9.237 8.859 0.378 RESID 3 (L): N 125.615 125.615 125.733 -0.118 RESID 3 (L): HA 5.114 5.114 4.932 0.182 RESID 3 (L): C 175.434 175.434 175.292 0.142 RESID 3 (L): CA 52.689 52.689 53.296 -0.607 RESID 3 (L): CB 46.507 46.507 45.698 0.809 RESID 4 (E): N 122.713 122.713 124.146 -1.433 RESID 4 (E): HA 4.459 4.459 4.466 -0.007 RESID 4 (E): C 173.953 173.953 175.568 -1.615 RESID 4 (E): CA 54.465 54.465 54.853 -0.388 RESID 4 (E): CB 31.480 31.480 29.988 1.492 RESID 4 (E): H 8.428 8.428 8.365 0.063 RESID 5 (L): N 128.582 128.582 128.498 0.084 RESID 5 (L): HA 5.000 5.000 4.647 0.353 RESID 5 (L): C 174.869 174.869 176.182 -1.313 RESID 5 (L): CA 52.387 52.387 53.266 -0.879 RESID 5 (L): CB 42.675 42.675 41.528 1.147 RESID 6 (R): N 120.502 120.502 123.402 -2.900 RESID 6 (R): HA 4.909 4.909 4.444 0.465 RESID 6 (R): C 174.094 174.094 174.401 -0.307 RESID 6 (R): CA 53.958 53.958 54.527 -0.569 RESID 6 (R): CB 33.054 33.054 30.524 2.530 RESID 7 (F): N 118.205 118.205 122.350 -4.145 RESID 7 (F): HA 4.931 4.931 4.558 0.373 RESID 7 (F): C 175.175 175.175 174.407 0.768 RESID 7 (F): CA 57.185 57.185 57.004 0.181 RESID 7 (F): CB 42.438 42.438 41.019 1.419 RESID 7 (F): H 8.097 8.097 7.811 0.286 RESID 8 (F): N 117.421 117.421 119.971 -2.550 RESID 8 (F): HA 4.515 4.515 4.640 -0.125 RESID 8 (F): C 174.270 174.270 175.640 -1.370 RESID 8 (F): CA 57.211 57.211 56.742 0.469 RESID 8 (F): CB 43.500 43.500 41.347 2.153 RESID 8 (F): H 6.785 6.785 7.954 -1.169 RESID 9 (A): HA 4.049 4.049 3.976 0.073 RESID 9 (A): CA 53.403 53.403 54.323 -0.920 RESID 9 (A): CB 17.855 17.855 17.474 0.381 RESID 10 (T): HA 4.049 4.049 4.144 -0.095 RESID 10 (T): C 176.821 176.821 176.495 0.326 RESID 10 (T): CA 65.403 65.403 66.872 -1.469 RESID 10 (T): CB 68.798 68.798 68.733 0.065 RESID 11 (F): N 116.872 116.872 118.702 -1.830 RESID 11 (F): HA 4.681 4.681 4.289 0.392 RESID 11 (F): C 177.350 177.350 177.624 -0.274 RESID 11 (F): CA 56.351 56.351 58.803 -2.452 RESID 11 (F): CB 36.644 36.644 37.792 -1.148 RESID 11 (F): H 7.454 7.454 8.023 -0.569 RESID 12 (R): N 121.435 121.435 119.788 1.647 RESID 12 (R): HA 3.647 3.647 4.136 -0.489 RESID 12 (R): C 178.114 178.114 177.787 0.327 RESID 12 (R): CA 58.634 58.634 59.776 -1.142 RESID 12 (R): CB 29.291 29.291 30.212 -0.921 RESID 13 (E): N 118.241 118.241 118.261 -0.020 RESID 13 (E): HA 3.910 3.910 4.176 -0.266 RESID 13 (E): C 178.360 178.360 178.879 -0.519 RESID 13 (E): CA 58.743 58.743 58.604 0.139 RESID 13 (E): CB 29.027 29.027 28.385 0.642 RESID 13 (E): H 7.312 7.312 7.821 -0.509 RESID 14 (V): N 116.891 116.891 119.859 -2.968 RESID 14 (V): HA 3.666 3.666 3.823 -0.157 RESID 14 (V): C 177.255 177.255 177.383 -0.128 RESID 14 (V): CA 65.337 65.337 65.316 0.021 RESID 14 (V): CB 32.309 32.309 31.465 0.844 RESID 15 (V): N 116.993 116.993 116.612 0.381 RESID 15 (V): HA 3.241 3.241 3.563 -0.322 RESID 15 (V): C 177.067 177.067 176.869 0.198 RESID 15 (V): CA 64.321 64.321 63.071 1.250 RESID 15 (V): CB 31.958 31.958 31.314 0.644 RESID 16 (G): N 107.110 107.110 108.173 -1.063 RESID 16 (G): C 173.459 173.459 173.814 -0.355 RESID 16 (G): CA 44.966 44.966 45.365 -0.399 RESID 16 (G): H 8.054 8.054 7.755 0.299 RESID 17 (Q): N 114.225 114.225 116.528 -2.303 RESID 17 (Q): HA 4.542 4.542 4.653 -0.111 RESID 17 (Q): C 173.435 173.435 174.407 -0.972 RESID 17 (Q): CA 53.885 53.885 53.806 0.079 RESID 17 (Q): CB 33.085 33.085 32.371 0.714 RESID 18 (K): N 117.725 117.725 118.574 -0.849 RESID 18 (K): HA 3.990 3.990 4.283 -0.293 RESID 18 (K): C 175.880 175.880 175.699 0.181 RESID 18 (K): CA 58.852 58.852 57.059 1.794 RESID 18 (K): CB 32.822 32.822 33.107 -0.285 RESID 18 (K): H 8.398 8.398 8.489 -0.091 RESID 19 (S): N 111.541 111.541 113.624 -2.083 RESID 19 (S): HA 5.658 5.658 4.873 0.785 RESID 19 (S): C 173.294 173.294 173.321 -0.027 RESID 19 (S): CA 56.604 56.604 57.469 -0.865 RESID 19 (S): CB 65.282 65.282 66.169 -0.887 RESID 19 (S): H 7.552 7.552 7.446 0.106 RESID 20 (I): N 119.365 119.365 117.256 2.109 RESID 20 (I): HA 4.531 4.531 4.680 -0.149 RESID 20 (I): C 173.388 173.388 173.331 0.057 RESID 20 (I): CA 59.497 59.497 58.555 0.942 RESID 20 (I): CB 42.009 42.009 41.000 1.009 RESID 21 (Y): N 121.568 121.568 118.475 3.093 RESID 21 (Y): HA 5.524 5.524 5.570 -0.046 RESID 21 (Y): C 175.927 175.927 175.691 0.236 RESID 21 (Y): CA 57.257 57.257 56.573 0.684 RESID 21 (Y): CB 39.701 39.701 40.141 -0.440 RESID 21 (Y): H 8.568 8.568 8.342 0.226 RESID 22 (W): N 125.691 125.691 126.562 -0.871 RESID 22 (W): HA 5.251 5.251 5.036 0.215 RESID 22 (W): C 174.787 174.787 175.348 -0.561 RESID 22 (W): CA 54.465 54.465 56.523 -2.058 RESID 22 (W): CB 35.215 35.215 31.939 3.276 RESID 22 (W): H 9.178 9.178 9.000 0.178 RESID 23 (R): N 123.824 123.824 121.399 2.425 RESID 23 (R): HA 5.406 5.406 5.200 0.206 RESID 23 (R): C 175.927 175.927 175.186 0.741 RESID 23 (R): CA 55.263 55.263 55.667 -0.404 RESID 23 (R): CB 30.830 30.830 31.865 -1.035 RESID 24 (V): N 118.260 118.260 119.524 -1.264 RESID 24 (V): HA 4.718 4.718 4.674 0.044 RESID 24 (V): C 174.411 174.411 173.801 0.610 RESID 24 (V): CA 58.453 58.453 58.950 -0.497 RESID 24 (V): CB 36.137 36.137 35.943 0.194 RESID 25 (D): N 121.307 121.307 118.488 2.819 RESID 25 (D): HA 4.714 4.714 4.255 0.459 RESID 25 (D): C 176.915 176.915 176.278 0.637 RESID 25 (D): CA 55.263 55.263 54.092 1.171 RESID 25 (D): CB 41.924 41.924 41.603 0.321 RESID 25 (D): H 8.344 8.344 8.296 0.048 RESID 26 (D): N 118.495 118.495 119.398 -0.903 RESID 26 (D): HA 4.380 4.380 4.388 -0.008 RESID 26 (D): C 175.281 175.281 176.526 -1.245 RESID 26 (D): CA 55.516 55.516 56.268 -0.752 RESID 26 (D): CB 40.022 40.022 41.131 -1.109 RESID 26 (D): H 8.051 8.051 8.379 -0.328 RESID 27 (D): N 116.103 116.103 118.856 -2.753 RESID 27 (D): HA 4.742 4.742 4.537 0.205 RESID 27 (D): C 176.915 176.915 176.216 0.699 RESID 27 (D): CA 52.362 52.362 54.697 -2.335 RESID 27 (D): CB 40.072 40.072 41.501 -1.429 RESID 27 (D): H 7.938 7.938 7.803 0.135 RESID 28 (A): N 124.052 124.052 121.947 2.105 RESID 28 (A): HA 4.417 4.417 4.359 0.058 RESID 28 (A): C 177.373 177.373 176.312 1.061 RESID 28 (A): CA 53.403 53.403 52.640 0.763 RESID 28 (A): CB 19.372 19.372 19.933 -0.561 RESID 28 (A): H 7.744 7.744 7.424 0.320 RESID 29 (T): N 110.406 110.406 109.146 1.260 RESID 29 (T): HA 4.930 4.930 4.511 0.419 RESID 29 (T): C 177.067 177.067 175.330 1.737 RESID 29 (T): CA 59.178 59.178 60.326 -1.148 RESID 29 (T): CB 73.462 73.462 71.666 1.796 RESID 30 (V): N 119.256 119.256 121.366 -2.110 RESID 30 (V): HA 3.444 3.444 3.615 -0.171 RESID 30 (V): C 177.185 177.185 177.714 -0.529 RESID 30 (V): CA 67.625 67.625 66.678 0.947 RESID 30 (V): CB 32.074 32.074 31.522 0.552 RESID 31 (G): N 107.468 107.468 106.368 1.100 RESID 31 (G): C 175.422 175.422 175.236 0.186 RESID 31 (G): CA 48.664 48.664 47.015 1.649 RESID 31 (G): H 9.272 9.272 8.355 0.916 RESID 32 (D): N 120.430 120.430 122.129 -1.699 RESID 32 (D): HA 4.413 4.413 4.463 -0.050 RESID 32 (D): C 179.301 179.301 178.274 1.027 RESID 32 (D): CA 57.692 57.692 56.742 0.950 RESID 32 (D): CB 41.204 41.204 40.897 0.307 RESID 32 (D): H 7.459 7.459 7.780 -0.321 RESID 33 (V): N 121.415 121.415 119.809 1.606 RESID 33 (V): HA 3.774 3.774 3.678 0.096 RESID 33 (V): C 178.067 178.067 177.921 0.146 RESID 33 (V): CA 66.792 66.792 66.393 0.399 RESID 33 (V): CB 31.618 31.618 31.870 -0.252 RESID 34 (L): N 118.789 118.789 116.967 1.822 RESID 34 (L): HA 3.990 3.990 3.941 0.049 RESID 34 (L): C 178.878 178.878 178.538 0.340 RESID 34 (L): CA 58.381 58.381 57.939 0.442 RESID 34 (L): CB 40.896 40.896 40.567 0.329 RESID 35 (R): N 118.530 118.530 120.668 -2.138 RESID 35 (R): HA 3.863 3.863 3.986 -0.123 RESID 35 (R): C 180.276 180.276 178.320 1.956 RESID 35 (R): CA 60.258 60.258 58.464 1.794 RESID 35 (R): CB 30.798 30.798 29.587 1.212 RESID 36 (S): N 117.304 117.304 115.202 2.102 RESID 36 (S): HA 4.392 4.392 4.464 -0.072 RESID 36 (S): C 177.009 177.009 176.884 0.125 RESID 36 (S): CA 62.477 62.477 61.546 0.931 RESID 36 (S): CB 63.051 63.051 63.541 -0.490 RESID 36 (S): H 8.312 8.312 7.874 0.438 RESID 37 (L): N 124.397 124.397 122.636 1.761 RESID 37 (L): HA 4.226 4.226 4.139 0.087 RESID 37 (L): C 178.642 178.642 178.245 0.397 RESID 37 (L): CA 58.453 58.453 58.013 0.440 RESID 37 (L): CB 42.606 42.606 41.240 1.366 RESID 38 (E): N 116.114 116.114 117.362 -1.248 RESID 38 (E): HA 3.721 3.721 4.322 -0.601 RESID 38 (E): C 176.950 176.950 178.184 -1.234 RESID 38 (E): CA 61.020 61.020 58.699 2.321 RESID 38 (E): CB 29.735 29.735 28.860 0.875 RESID 38 (E): H 7.766 7.766 7.826 -0.060 RESID 39 (A): N 117.203 117.203 121.107 -3.904 RESID 39 (A): HA 4.217 4.217 4.169 0.048 RESID 39 (A): C 178.901 178.901 178.885 0.016 RESID 39 (A): CA 53.403 53.403 54.017 -0.614 RESID 39 (A): CB 18.828 18.828 18.735 0.093 RESID 39 (A): H 7.402 7.402 7.482 -0.080 RESID 40 (E): N 117.510 117.510 117.555 -0.045 RESID 40 (E): HA 4.124 4.124 4.249 -0.125 RESID 40 (E): C 176.386 176.386 177.228 -0.842 RESID 40 (E): CA 57.402 57.402 57.157 0.244 RESID 40 (E): CB 31.003 31.003 30.795 0.208 RESID 40 (E): H 7.897 7.897 7.672 0.225 RESID 41 (Y): N 116.741 116.741 120.433 -3.692 RESID 41 (Y): HA 4.645 4.645 4.486 0.159 RESID 41 (Y): C 175.457 175.457 176.400 -0.943 RESID 41 (Y): CA 56.423 56.423 58.401 -1.978 RESID 41 (Y): CB 38.479 38.479 37.609 0.870 RESID 41 (Y): H 7.835 7.835 8.312 -0.477 RESID 42 (D): N 126.302 126.302 125.992 0.310 RESID 42 (D): HA 4.417 4.417 4.463 -0.046 RESID 42 (D): C 179.254 179.254 177.873 1.381 RESID 42 (D): CA 57.366 57.366 57.169 0.197 RESID 42 (D): CB 40.246 40.246 40.916 -0.671 RESID 42 (D): H 8.762 8.762 8.616 0.146 RESID 43 (G): N 104.595 104.595 107.556 -2.961 RESID 43 (G): C 173.988 173.988 174.698 -0.710 RESID 43 (G): CA 46.163 46.163 45.791 0.372 RESID 43 (G): H 9.069 9.069 8.641 0.428 RESID 44 (L): N 115.649 115.649 119.775 -4.126 RESID 44 (L): HA 4.322 4.322 4.328 -0.006 RESID 44 (L): C 176.456 176.456 175.839 0.617 RESID 44 (L): CA 53.890 53.890 53.176 0.714 RESID 44 (L): CB 41.668 41.668 42.317 -0.649 RESID 45 (A): N 124.270 124.270 122.239 2.031 RESID 45 (A): HA 3.929 3.929 4.165 -0.236 RESID 45 (A): C 179.042 179.042 177.895 1.147 RESID 45 (A): CA 54.418 54.418 53.283 1.135 RESID 45 (A): CB 17.958 17.958 18.310 -0.352 RESID 45 (A): H 7.330 7.330 7.080 0.250 RESID 46 (G): N 111.754 111.754 112.617 -0.863 RESID 46 (G): C 174.446 174.446 175.395 -0.949 RESID 46 (G): CA 46.018 46.018 46.404 -0.386 RESID 46 (G): H 8.393 8.393 8.503 -0.110 RESID 47 (R): N 116.125 116.125 117.544 -1.419 RESID 47 (R): HA 4.470 4.470 4.596 -0.126 RESID 47 (R): C 175.398 175.398 176.211 -0.813 RESID 47 (R): CA 56.061 56.061 56.950 -0.889 RESID 47 (R): CB 31.618 31.618 31.150 0.468 RESID 48 (L): N 117.031 117.031 115.040 1.991 RESID 48 (L): HA 4.694 4.694 4.871 -0.177 RESID 48 (L): C 176.491 176.491 174.799 1.692 RESID 48 (L): CA 56.051 56.051 54.709 1.342 RESID 48 (L): CB 43.263 43.263 43.215 0.048 RESID 49 (I): N 118.516 118.516 118.662 -0.146 RESID 49 (I): HA 4.694 4.694 4.667 0.027 RESID 49 (I): C 176.092 176.092 173.759 2.333 RESID 49 (I): CA 59.214 59.214 60.184 -0.970 RESID 49 (I): CB 41.469 41.469 41.783 -0.314 RESID 50 (E): N 127.173 127.173 123.564 3.609 RESID 50 (E): HA 4.498 4.498 4.737 -0.239 RESID 50 (E): C 175.116 175.116 175.488 -0.372 RESID 50 (E): CA 56.169 56.169 55.316 0.852 RESID 50 (E): CB 34.051 34.051 33.673 0.378 RESID 50 (E): H 9.208 9.208 8.482 0.726 RESID 51 (D): N 129.393 129.393 124.217 5.176 RESID 51 (D): HA 4.294 4.294 4.387 -0.093 RESID 51 (D): C 175.986 175.986 175.744 0.242 RESID 51 (D): CA 55.480 55.480 55.094 0.386 RESID 51 (D): CB 39.612 39.612 40.307 -0.695 RESID 51 (D): H 9.539 9.539 8.798 0.741 RESID 52 (G): N 102.951 102.951 104.110 -1.159 RESID 52 (G): C 172.377 172.377 173.767 -1.390 RESID 52 (G): CA 45.800 45.800 45.224 0.576 RESID 52 (G): H 8.255 8.255 8.311 -0.056 RESID 53 (E): N 119.826 119.826 118.053 1.773 RESID 53 (E): HA 4.791 4.791 4.678 0.113 RESID 53 (E): C 174.634 174.634 177.255 -2.621 RESID 53 (E): CA 53.522 53.522 53.884 -0.362 RESID 53 (E): CB 33.433 33.433 32.648 0.785 RESID 53 (E): H 7.542 7.542 7.632 -0.090 RESID 54 (V): N 122.950 122.950 114.981 7.969 RESID 54 (V): HA 3.827 3.827 4.024 -0.197 RESID 54 (V): C 177.173 177.173 176.062 1.111 RESID 54 (V): CA 64.435 64.435 65.107 -0.672 RESID 54 (V): CB 31.344 31.344 32.542 -1.198 RESID 55 (K): N 101.377 101.377 114.669 -13.292 RESID 55 (K): HA 4.108 4.108 4.443 -0.335 RESID 55 (K): C 173.830 173.830 173.858 -0.028 RESID 55 (K): CA 55.180 55.180 55.584 -0.404 RESID 55 (K): CB 33.343 33.343 33.183 0.160 RESID 55 (K): H 8.510 8.510 7.796 0.714 RESID 56 (P): HA 4.061 4.061 4.436 -0.375 RESID 56 (P): C 176.656 176.656 176.640 0.016 RESID 56 (P): CA 64.652 64.652 64.204 0.448 RESID 56 (P): CB 31.622 31.622 31.891 -0.269 RESID 57 (H): N 113.983 113.983 115.535 -1.552 RESID 57 (H): HA 4.136 4.136 4.134 0.002 RESID 57 (H): C 174.364 174.364 174.542 -0.178 RESID 57 (H): CA 58.321 58.321 57.142 1.179 RESID 57 (H): CB 27.884 27.884 28.823 -0.939 RESID 57 (H): H 8.291 8.291 8.569 -0.278 RESID 58 (V): N 122.302 122.302 119.428 2.874 RESID 58 (V): HA 4.132 4.132 4.068 0.064 RESID 58 (V): C 175.351 175.351 175.332 0.019 RESID 58 (V): CA 63.383 63.383 61.809 1.574 RESID 58 (V): CB 31.882 31.882 32.566 -0.684 RESID 59 (N): N 126.310 126.310 126.385 -0.075 RESID 59 (N): HA 5.190 5.190 4.977 0.213 RESID 59 (N): C 173.588 173.588 173.403 0.185 RESID 59 (N): CA 51.879 51.879 52.449 -0.570 RESID 59 (N): CB 40.784 40.784 39.871 0.913 RESID 60 (V): N 124.311 124.311 118.414 5.897 RESID 60 (V): HA 5.247 5.247 4.608 0.639 RESID 60 (V): C 174.893 174.893 173.922 0.971 RESID 60 (V): CA 60.701 60.701 60.765 -0.064 RESID 60 (V): CB 33.570 33.570 33.963 -0.393 RESID 61 (L): N 126.125 126.125 126.948 -0.823 RESID 61 (L): HA 5.247 5.247 4.912 0.335 RESID 61 (L): C 175.868 175.868 175.303 0.565 RESID 61 (L): CA 52.906 52.906 54.046 -1.140 RESID 61 (L): CB 44.458 44.458 45.562 -1.104 RESID 62 (K): N 121.151 121.151 122.351 -1.200 RESID 62 (K): HA 4.877 4.877 4.667 0.210 RESID 62 (K): C 176.139 176.139 176.767 -0.628 RESID 62 (K): CA 54.719 54.719 54.844 -0.126 RESID 62 (K): CB 34.653 34.653 33.423 1.230 RESID 62 (K): H 9.120 9.120 8.751 0.369 RESID 63 (N): N 128.748 128.748 126.709 2.039 RESID 63 (N): HA 4.494 4.494 4.441 0.053 RESID 63 (N): C 175.492 175.492 174.969 0.523 RESID 63 (N): CA 54.501 54.501 54.113 0.388 RESID 63 (N): CB 37.234 37.234 37.543 -0.309 RESID 64 (G): N 101.502 101.502 102.724 -1.222 RESID 64 (G): C 173.106 173.106 174.085 -0.979 RESID 64 (G): CA 45.764 45.764 45.094 0.670 RESID 64 (G): H 8.052 8.052 8.725 -0.673 RESID 65 (R): N 121.729 121.729 123.231 -1.502 RESID 65 (R): HA 4.689 4.689 4.491 0.198 RESID 65 (R): C 175.328 175.328 175.308 0.020 RESID 65 (R): CA 54.211 54.211 53.914 0.297 RESID 65 (R): CB 32.167 32.167 30.939 1.228 RESID 66 (E): N 127.198 127.198 129.220 -2.022 RESID 66 (E): HA 4.409 4.409 4.446 -0.037 RESID 66 (E): C 179.312 179.312 177.416 1.896 RESID 66 (E): CA 57.945 57.945 56.474 1.471 RESID 66 (E): CB 29.977 29.977 30.074 -0.097 RESID 66 (E): H 9.505 9.505 9.135 0.370 RESID 67 (V): N 117.696 117.696 124.412 -6.716 RESID 67 (V): HA 4.095 4.095 3.999 0.096 RESID 67 (V): C 179.019 179.019 175.950 3.069 RESID 67 (V): CA 65.160 65.160 63.991 1.169 RESID 67 (V): CB 31.047 31.047 30.821 0.226 RESID 68 (V): N 121.124 121.124 114.609 6.515 RESID 68 (V): HA 4.014 4.014 3.810 0.204 RESID 68 (V): C 176.104 176.104 176.418 -0.314 RESID 68 (V): CA 64.067 64.067 64.181 -0.114 RESID 68 (V): CB 30.867 30.867 31.054 -0.187 RESID 69 (H): N 117.992 117.992 118.669 -0.677 RESID 69 (H): HA 4.897 4.897 4.542 0.355 RESID 69 (H): C 175.034 175.034 175.223 -0.189 RESID 69 (H): CA 55.734 55.734 57.926 -2.192 RESID 69 (H): CB 30.639 30.639 30.697 -0.058 RESID 69 (H): H 7.347 7.347 7.831 -0.484 RESID 70 (L): N 123.360 123.360 114.272 9.088 RESID 70 (L): HA 4.742 4.742 4.723 0.019 RESID 70 (L): C 175.116 175.116 175.398 -0.282 RESID 70 (L): CA 53.631 53.631 52.375 1.256 RESID 70 (L): CB 39.893 39.893 43.171 -3.278 RESID 71 (D): N 120.898 120.898 120.378 0.520 RESID 71 (D): HA 5.231 5.231 4.679 0.552 RESID 71 (D): C 176.809 176.809 176.148 0.661 RESID 71 (D): CA 53.051 53.051 54.089 -1.038 RESID 71 (D): CB 42.738 42.738 41.728 1.010 RESID 71 (D): H 7.776 7.776 8.310 -0.534 RESID 72 (G): N 107.726 107.726 112.520 -4.794 RESID 72 (G): C 178.008 178.008 175.645 2.363 RESID 72 (G): CA 46.547 46.547 46.586 -0.039 RESID 72 (G): H 8.044 8.044 8.673 -0.629 RESID 73 (M): N 126.964 126.964 118.757 8.207 RESID 73 (M): HA 3.943 3.943 4.588 -0.645 RESID 73 (M): C 176.538 176.538 175.350 1.188 RESID 73 (M): CA 57.148 57.148 56.367 0.781 RESID 73 (M): CB 33.100 33.100 33.781 -0.680 RESID 73 (M): H 9.771 9.771 7.620 2.151 RESID 74 (A): N 118.820 118.820 119.021 -0.201 RESID 74 (A): HA 4.433 4.433 4.571 -0.138 RESID 74 (A): C 176.198 176.198 177.031 -0.833 RESID 74 (A): CA 51.906 51.906 52.422 -0.516 RESID 74 (A): CB 18.429 18.429 18.556 -0.127 RESID 74 (A): H 7.615 7.615 7.989 -0.374 RESID 75 (T): N 116.102 116.102 115.110 0.992 RESID 75 (T): HA 3.924 3.924 4.129 -0.205 RESID 75 (T): C 172.789 172.789 174.934 -2.145 RESID 75 (T): CA 65.591 65.591 64.162 1.429 RESID 75 (T): CB 69.653 69.653 69.260 0.393 RESID 76 (A): N 100.620 100.620 121.351 -20.731 RESID 76 (A): HA 4.230 4.230 4.430 -0.200 RESID 76 (A): C 176.221 176.221 176.399 -0.178 RESID 76 (A): CA 52.133 52.133 51.710 0.423 RESID 76 (A): CB 19.946 19.946 19.013 0.933 RESID 76 (A): H 8.659 8.659 8.086 0.573 RESID 77 (L): N 120.277 120.277 121.791 -1.514 RESID 77 (L): HA 4.624 4.624 5.001 -0.377 RESID 77 (L): C 173.435 173.435 175.480 -2.045 RESID 77 (L): CA 53.403 53.403 54.788 -1.385 RESID 77 (L): CB 46.685 46.685 42.709 3.976 RESID 78 (D): N 120.357 120.357 123.691 -3.334 RESID 78 (D): HA 5.043 5.043 4.786 0.257 RESID 78 (D): C 174.634 174.634 174.401 0.233 RESID 78 (D): CA 52.979 52.979 52.201 0.778 RESID 78 (D): CB 45.522 45.522 44.224 1.298 RESID 78 (D): H 8.944 8.944 8.276 0.668 RESID 79 (D): N 116.839 116.839 119.034 -2.195 RESID 79 (D): HA 4.323 4.323 4.467 -0.144 RESID 79 (D): C 177.655 177.655 177.478 0.177 RESID 79 (D): CA 56.459 56.459 55.549 0.910 RESID 79 (D): CB 42.309 42.309 41.403 0.906 RESID 79 (D): H 8.285 8.285 8.570 -0.285 RESID 80 (G): N 115.504 115.504 113.758 1.746 RESID 80 (G): C 174.893 174.893 174.164 0.729 RESID 80 (G): CA 45.111 45.111 45.740 -0.629 RESID 80 (G): H 9.336 9.336 8.610 0.726 RESID 81 (D): N 122.009 122.009 121.176 0.833 RESID 81 (D): HA 4.840 4.840 4.727 0.113 RESID 81 (D): C 174.082 174.082 175.201 -1.119 RESID 81 (D): CA 55.734 55.734 53.569 2.165 RESID 81 (D): CB 42.288 42.288 42.376 -0.088 RESID 81 (D): H 8.211 8.211 7.684 0.527 RESID 82 (A): N 119.417 119.417 128.464 -9.047 RESID 82 (A): HA 5.756 5.756 4.782 0.974 RESID 82 (A): C 177.890 177.890 176.291 1.599 RESID 82 (A): CA 49.353 49.353 51.324 -1.971 RESID 82 (A): CB 20.604 20.604 19.748 0.855 RESID 82 (A): H 8.381 8.381 8.604 -0.223 RESID 83 (V): N 127.546 127.546 125.463 2.083 RESID 83 (V): HA 5.182 5.182 4.523 0.659 RESID 83 (V): C 174.987 174.987 175.576 -0.589 RESID 83 (V): CA 60.084 60.084 60.725 -0.641 RESID 83 (V): CB 33.574 33.574 31.848 1.726 RESID 84 (S): N 121.871 121.871 123.911 -2.040 RESID 84 (S): HA 5.373 5.373 5.253 0.120 RESID 84 (S): C 173.165 173.165 173.767 -0.602 RESID 84 (S): CA 56.967 56.967 58.753 -1.786 RESID 84 (S): CB 65.083 65.083 64.432 0.651 RESID 84 (S): H 8.877 8.877 8.291 0.586 RESID 85 (V): N 122.351 122.351 116.297 6.054 RESID 85 (V): HA 4.844 4.844 4.776 0.068 RESID 85 (V): C 173.953 173.953 173.564 0.389 RESID 85 (V): CA 61.897 61.897 60.445 1.452 RESID 85 (V): CB 33.433 33.433 35.169 -1.736 RESID 86 (F): N 124.445 124.445 119.888 4.557 RESID 86 (F): HA 5.227 5.227 5.218 0.009 RESID 86 (F): C 173.500 173.500 173.547 -0.047 RESID 86 (F): CA 54.164 54.164 54.602 -0.438 RESID 86 (F): CB 40.707 40.707 42.047 -1.340 RESID 86 (F): H 9.174 9.174 9.045 0.129 RESID 87 (P): HA 4.424 4.424 3.419 1.005 RESID 87 (P): CA 61.528 61.528 60.903 0.625 RESID 87 (P): CB 29.027 29.027 30.549 -1.522 RESID 88 (P): HA 4.533 4.533 4.525 0.008 RESID 88 (P): C 177.397 177.397 176.450 0.947 RESID 88 (P): CA 62.767 62.767 63.408 -0.641 RESID 88 (P): CB 32.024 32.024 31.953 0.071 RESID 89 (V): N 122.083 122.083 118.657 3.426 RESID 89 (V): HA 4.002 4.002 4.438 -0.436 RESID 89 (V): C 176.198 176.198 176.124 0.074 RESID 89 (V): CA 62.544 62.544 61.403 1.141 RESID 89 (V): CB 32.544 32.544 32.678 -0.134 RESID 90 (A): N 127.234 127.234 123.105 4.129 RESID 90 (A): HA 4.331 4.331 4.404 -0.074 RESID 90 (A): C 177.878 177.878 178.379 -0.501 RESID 90 (A): CA 52.508 52.508 53.015 -0.507 RESID 90 (A): CB 19.263 19.263 19.215 0.048 RESID 90 (A): H 8.332 8.332 7.430 0.902 RESID 91 (G): N 109.104 109.104 107.789 1.315 RESID 91 (G): C 173.694 173.694 174.628 -0.934 RESID 91 (G): CA 45.220 45.220 44.472 0.748 RESID 91 (G): H 8.267 8.267 8.113 0.154 N HA C CA CB H RESID -10 (R): -2.266 -0.493 1.229 0.479 -1.726 ----- RESID -9 (D): -2.977 -0.345 0.242 0.493 -1.498 -0.115 RESID -8 (Y): -0.714 0.233 0.172 -0.222 0.239 -0.646 RESID -7 (K): 3.633 -0.171 0.746 1.740 0.153 0.571 RESID -6 (D): -2.928 ----- ----- ----- ----- -0.334 RESID -3 (D): ----- -0.095 0.256 -0.790 1.238 ----- RESID -2 (K): 4.724 -0.007 -0.787 -0.697 0.066 -0.024 RESID -1 (G): 3.161 ----- 0.676 -0.067 ----- -0.080 RESID 0 (V): 0.881 0.459 -0.191 1.623 1.740 1.023 RESID 1 (M): -1.935 -0.327 -2.686 -0.170 0.372 0.408 RESID 2 (E): -2.458 0.163 -0.107 0.158 0.682 0.378 RESID 3 (L): -0.118 0.182 0.142 -0.607 0.809 ----- RESID 4 (E): -1.433 -0.007 -1.615 -0.388 1.492 0.063 RESID 5 (L): 0.084 0.353 -1.313 -0.879 1.147 ----- RESID 6 (R): -2.900 0.465 -0.307 -0.569 2.530 ----- RESID 7 (F): -4.145 0.373 0.768 0.181 1.419 0.286 RESID 8 (F): -2.550 -0.125 -1.370 0.469 2.153 -1.169 RESID 9 (A): ----- 0.073 ----- -0.920 0.381 ----- RESID 10 (T): ----- -0.095 0.326 -1.469 0.065 ----- RESID 11 (F): -1.830 0.392 -0.274 -2.452 -1.148 -0.569 RESID 12 (R): 1.647 -0.489 0.327 -1.142 -0.921 ----- RESID 13 (E): -0.020 -0.266 -0.519 0.139 0.642 -0.509 RESID 14 (V): -2.968 -0.157 -0.128 0.021 0.844 ----- RESID 15 (V): 0.381 -0.322 0.198 1.250 0.644 ----- RESID 16 (G): -1.063 ----- -0.355 -0.399 ----- 0.299 RESID 17 (Q): -2.303 -0.111 -0.972 0.079 0.714 ----- RESID 18 (K): -0.849 -0.293 0.181 1.794 -0.285 -0.091 RESID 19 (S): -2.083 0.785 -0.027 -0.865 -0.887 0.106 RESID 20 (I): 2.109 -0.149 0.057 0.942 1.009 ----- RESID 21 (Y): 3.093 -0.046 0.236 0.684 -0.440 0.226 RESID 22 (W): -0.871 0.215 -0.561 -2.058 3.276 0.178 RESID 23 (R): 2.425 0.206 0.741 -0.404 -1.035 ----- RESID 24 (V): -1.264 0.044 0.610 -0.497 0.194 ----- RESID 25 (D): 2.819 0.459 0.637 1.171 0.321 0.048 RESID 26 (D): -0.903 -0.008 -1.245 -0.752 -1.109 -0.328 RESID 27 (D): -2.753 0.205 0.699 -2.335 -1.429 0.135 RESID 28 (A): 2.105 0.058 1.061 0.763 -0.561 0.320 RESID 29 (T): 1.260 0.419 1.737 -1.148 1.796 ----- RESID 30 (V): -2.110 -0.171 -0.529 0.947 0.552 ----- RESID 31 (G): 1.100 ----- 0.186 1.649 ----- 0.916 RESID 32 (D): -1.699 -0.050 1.027 0.950 0.307 -0.321 RESID 33 (V): 1.606 0.096 0.146 0.399 -0.252 ----- RESID 34 (L): 1.822 0.049 0.340 0.442 0.329 ----- RESID 35 (R): -2.138 -0.123 1.956 1.794 1.212 ----- RESID 36 (S): 2.102 -0.072 0.125 0.931 -0.490 0.438 RESID 37 (L): 1.761 0.087 0.397 0.440 1.366 ----- RESID 38 (E): -1.248 -0.601 -1.234 2.321 0.875 -0.060 RESID 39 (A): -3.904 0.048 0.016 -0.614 0.093 -0.080 RESID 40 (E): -0.045 -0.125 -0.842 0.244 0.208 0.225 RESID 41 (Y): -3.692 0.159 -0.943 -1.978 0.870 -0.477 RESID 42 (D): 0.310 -0.046 1.381 0.197 -0.671 0.146 RESID 43 (G): -2.961 ----- -0.710 0.372 ----- 0.428 RESID 44 (L): -4.126 -0.006 0.617 0.714 -0.649 ----- RESID 45 (A): 2.031 -0.236 1.147 1.135 -0.352 0.250 RESID 46 (G): -0.863 ----- -0.949 -0.386 ----- -0.110 RESID 47 (R): -1.419 -0.126 -0.813 -0.889 0.468 ----- RESID 48 (L): 1.991 -0.177 1.692 1.342 0.048 ----- RESID 49 (I): -0.146 0.027 2.333 -0.970 -0.314 ----- RESID 50 (E): 3.609 -0.239 -0.372 0.852 0.378 0.726 RESID 51 (D): 5.176 -0.093 0.242 0.386 -0.695 0.741 RESID 52 (G): -1.159 ----- -1.390 0.576 ----- -0.056 RESID 53 (E): 1.773 0.113 -2.621 -0.362 0.785 -0.090 RESID 54 (V): 7.969 -0.197 1.111 -0.672 -1.198 ----- RESID 55 (K): -13.292 -0.335 -0.028 -0.404 0.160 0.714 RESID 56 (P): ----- -0.375 0.016 0.448 -0.269 ----- RESID 57 (H): -1.552 0.002 -0.178 1.179 -0.939 -0.278 RESID 58 (V): 2.874 0.064 0.019 1.574 -0.684 ----- RESID 59 (N): -0.075 0.213 0.185 -0.570 0.913 ----- RESID 60 (V): 5.897 0.639 0.971 -0.064 -0.393 ----- RESID 61 (L): -0.823 0.335 0.565 -1.140 -1.104 ----- RESID 62 (K): -1.200 0.210 -0.628 -0.126 1.230 0.369 RESID 63 (N): 2.039 0.053 0.523 0.388 -0.309 ----- RESID 64 (G): -1.222 ----- -0.979 0.670 ----- -0.673 RESID 65 (R): -1.502 0.198 0.020 0.297 1.228 ----- RESID 66 (E): -2.022 -0.037 1.896 1.471 -0.097 0.370 RESID 67 (V): -6.716 0.096 3.069 1.169 0.226 ----- RESID 68 (V): 6.515 0.204 -0.314 -0.114 -0.187 ----- RESID 69 (H): -0.677 0.355 -0.189 -2.192 -0.058 -0.484 RESID 70 (L): 9.088 0.019 -0.282 1.256 -3.278 ----- RESID 71 (D): 0.520 0.552 0.661 -1.038 1.010 -0.534 RESID 72 (G): -4.794 ----- 2.363 -0.039 ----- -0.629 RESID 73 (M): 8.207 -0.645 1.188 0.781 -0.680 2.151 RESID 74 (A): -0.201 -0.138 -0.833 -0.516 -0.127 -0.374 RESID 75 (T): 0.992 -0.205 -2.145 1.429 0.393 ----- RESID 76 (A): -20.731 -0.200 -0.178 0.423 0.933 0.573 RESID 77 (L): -1.514 -0.377 -2.045 -1.385 3.976 ----- RESID 78 (D): -3.334 0.257 0.233 0.778 1.298 0.668 RESID 79 (D): -2.195 -0.144 0.177 0.910 0.906 -0.285 RESID 80 (G): 1.746 ----- 0.729 -0.629 ----- 0.726 RESID 81 (D): 0.833 0.113 -1.119 2.165 -0.088 0.527 RESID 82 (A): -9.047 0.974 1.599 -1.971 0.855 -0.223 RESID 83 (V): 2.083 0.659 -0.589 -0.641 1.726 ----- RESID 84 (S): -2.040 0.120 -0.602 -1.786 0.651 0.586 RESID 85 (V): 6.054 0.068 0.389 1.452 -1.736 ----- RESID 86 (F): 4.557 0.009 -0.047 -0.438 -1.340 0.129 RESID 87 (P): ----- 1.005 ----- 0.625 -1.522 ----- RESID 88 (P): ----- 0.008 0.947 -0.641 0.071 ----- RESID 89 (V): 3.426 -0.436 0.074 1.141 -0.134 ----- RESID 90 (A): 4.129 -0.074 -0.501 -0.507 0.048 0.902 RESID 91 (G): 1.315 ----- -0.934 0.748 ----- 0.154 DATA CS_STAT_INFO N RMS: 4.014 ppm Count: 94 Average Difference: 0.212 +/- 4.030 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 110 Average Difference: -0.073 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 98 Average Difference: -0.059 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 100 Average Difference: -0.079 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 89 Average Difference: -0.207 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.839 ppm Count: 94 Average Difference: -0.444 +/- 0.715 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.917 -0.753 RESID -11 (G): CA 45.228 45.228 44.106 1.122 RESID -10 (R): N 120.532 120.532 123.015 -2.483 RESID -10 (R): HA 4.299 4.299 4.137 0.162 RESID -10 (R): C 175.927 175.927 174.741 1.186 RESID -10 (R): CA 56.069 56.069 55.339 0.730 RESID -10 (R): CB 30.844 30.844 29.751 1.093 RESID -9 (D): N 121.418 121.418 120.602 0.816 RESID -9 (D): HA 4.572 4.572 4.550 0.022 RESID -9 (D): C 175.763 175.763 175.527 0.236 RESID -9 (D): CA 54.247 54.247 53.733 0.514 RESID -9 (D): CB 41.136 41.136 42.158 -1.022 RESID -9 (D): H 8.390 8.390 7.664 0.726 RESID -8 (Y): N 120.455 120.455 118.702 1.753 RESID -8 (Y): HA 4.510 4.510 4.523 -0.013 RESID -8 (Y): C 175.528 175.528 174.690 0.838 RESID -8 (Y): CA 57.982 57.982 57.616 0.366 RESID -8 (Y): CB 38.757 38.757 38.857 -0.100 RESID -8 (Y): H 8.019 8.019 8.685 -0.666 RESID -7 (K): N 123.104 123.104 119.410 3.694 RESID -7 (K): HA 4.266 4.266 4.411 -0.145 RESID -7 (K): C 176.021 176.021 174.853 1.168 RESID -7 (K): CA 56.096 56.096 55.681 0.415 RESID -7 (K): CB 33.332 33.332 34.280 -0.948 RESID -7 (K): H 8.163 8.163 7.605 0.558 RESID -6 (D): N 121.396 121.396 123.302 -1.906 RESID -6 (D): H 8.237 8.237 8.495 -0.258 RESID -3 (D): HA 4.237 4.237 4.686 -0.449 RESID -3 (D): C 176.256 176.256 176.261 -0.005 RESID -3 (D): CA 54.309 54.309 53.574 0.735 RESID -3 (D): CB 41.158 41.158 42.874 -1.716 RESID -2 (K): N 121.971 121.971 122.448 -0.477 RESID -2 (K): HA 4.278 4.278 4.258 0.020 RESID -2 (K): C 177.138 177.138 177.794 -0.656 RESID -2 (K): CA 56.568 56.568 56.706 -0.138 RESID -2 (K): CB 33.057 33.057 32.780 0.277 RESID -2 (K): H 8.011 8.011 8.372 -0.361 RESID -1 (G): N 111.332 111.332 110.953 0.379 RESID -1 (G): C 174.094 174.094 173.480 0.614 RESID -1 (G): CA 45.474 45.474 46.149 -0.675 RESID -1 (G): H 8.542 8.542 8.222 0.320 RESID 0 (V): N 110.402 110.402 110.013 0.389 RESID 0 (V): HA 5.138 5.138 4.962 0.176 RESID 0 (V): C 173.353 173.353 173.700 -0.347 RESID 0 (V): CA 60.193 60.193 59.482 0.711 RESID 0 (V): CB 72.951 72.951 72.017 0.934 RESID 0 (V): H 8.331 8.331 7.495 0.836 RESID 1 (M): N 118.897 118.897 118.722 0.175 RESID 1 (M): HA 4.813 4.813 4.986 -0.173 RESID 1 (M): C 172.295 172.295 173.742 -1.447 RESID 1 (M): CA 54.284 54.284 54.584 -0.300 RESID 1 (M): CB 35.591 35.591 36.598 -1.007 RESID 1 (M): H 9.373 9.373 8.934 0.439 RESID 2 (E): N 122.636 122.636 124.783 -2.147 RESID 2 (E): HA 5.256 5.256 5.394 -0.138 RESID 2 (E): C 174.822 174.822 175.246 -0.424 RESID 2 (E): CA 55.480 55.480 54.699 0.781 RESID 2 (E): CB 32.756 32.756 32.142 0.614 RESID 2 (E): H 9.237 9.237 8.669 0.568 RESID 3 (L): N 125.615 125.615 126.853 -1.238 RESID 3 (L): HA 5.114 5.114 4.870 0.244 RESID 3 (L): C 175.434 175.434 175.911 -0.477 RESID 3 (L): CA 52.689 52.689 53.295 -0.606 RESID 3 (L): CB 46.507 46.507 44.524 1.983 RESID 4 (E): N 122.713 122.713 123.399 -0.686 RESID 4 (E): HA 4.459 4.459 5.194 -0.735 RESID 4 (E): C 173.953 173.953 175.983 -2.030 RESID 4 (E): CA 54.465 54.465 55.194 -0.729 RESID 4 (E): CB 31.480 31.480 30.179 1.301 RESID 4 (E): H 8.428 8.428 8.236 0.192 RESID 5 (L): N 128.582 128.582 128.616 -0.034 RESID 5 (L): HA 5.000 5.000 4.538 0.462 RESID 5 (L): C 174.869 174.869 176.110 -1.241 RESID 5 (L): CA 52.387 52.387 53.532 -1.145 RESID 5 (L): CB 42.675 42.675 41.440 1.235 RESID 6 (R): N 120.502 120.502 123.531 -3.029 RESID 6 (R): HA 4.909 4.909 4.527 0.382 RESID 6 (R): C 174.094 174.094 174.526 -0.432 RESID 6 (R): CA 53.958 53.958 54.489 -0.531 RESID 6 (R): CB 33.054 33.054 30.623 2.431 RESID 7 (F): N 118.205 118.205 122.627 -4.422 RESID 7 (F): HA 4.931 4.931 4.532 0.399 RESID 7 (F): C 175.175 175.175 174.547 0.628 RESID 7 (F): CA 57.185 57.185 56.993 0.192 RESID 7 (F): CB 42.438 42.438 40.941 1.496 RESID 7 (F): H 8.097 8.097 8.016 0.081 RESID 8 (F): N 117.421 117.421 120.575 -3.154 RESID 8 (F): HA 4.515 4.515 4.707 -0.192 RESID 8 (F): C 174.270 174.270 175.935 -1.665 RESID 8 (F): CA 57.211 57.211 56.938 0.272 RESID 8 (F): CB 43.500 43.500 41.283 2.217 RESID 8 (F): H 6.785 6.785 8.161 -1.376 RESID 9 (A): HA 4.049 4.049 4.022 0.027 RESID 9 (A): CA 53.403 53.403 54.575 -1.172 RESID 9 (A): CB 17.855 17.855 17.224 0.631 RESID 10 (T): HA 4.049 4.049 4.242 -0.193 RESID 10 (T): C 176.821 176.821 176.844 -0.023 RESID 10 (T): CA 65.403 65.403 66.162 -0.758 RESID 10 (T): CB 68.798 68.798 68.814 -0.016 RESID 11 (F): N 116.872 116.872 119.214 -2.342 RESID 11 (F): HA 4.681 4.681 4.230 0.451 RESID 11 (F): C 177.350 177.350 177.496 -0.146 RESID 11 (F): CA 56.351 56.351 58.884 -2.533 RESID 11 (F): CB 36.644 36.644 37.421 -0.777 RESID 11 (F): H 7.454 7.454 7.998 -0.544 RESID 12 (R): N 121.435 121.435 119.840 1.595 RESID 12 (R): HA 3.647 3.647 3.964 -0.317 RESID 12 (R): C 178.114 178.114 177.700 0.414 RESID 12 (R): CA 58.634 58.634 60.057 -1.423 RESID 12 (R): CB 29.291 29.291 30.336 -1.045 RESID 13 (E): N 118.241 118.241 117.980 0.261 RESID 13 (E): HA 3.910 3.910 4.123 -0.213 RESID 13 (E): C 178.360 178.360 178.253 0.107 RESID 13 (E): CA 58.743 58.743 58.478 0.265 RESID 13 (E): CB 29.027 29.027 28.317 0.710 RESID 13 (E): H 7.312 7.312 7.839 -0.527 RESID 14 (V): N 116.891 116.891 118.962 -2.071 RESID 14 (V): HA 3.666 3.666 3.759 -0.093 RESID 14 (V): C 177.255 177.255 177.375 -0.120 RESID 14 (V): CA 65.337 65.337 65.564 -0.227 RESID 14 (V): CB 32.309 32.309 31.718 0.590 RESID 15 (V): N 116.993 116.993 115.459 1.534 RESID 15 (V): HA 3.241 3.241 2.977 0.264 RESID 15 (V): C 177.067 177.067 176.401 0.666 RESID 15 (V): CA 64.321 64.321 62.837 1.484 RESID 15 (V): CB 31.958 31.958 31.430 0.528 RESID 16 (G): N 107.110 107.110 106.687 0.423 RESID 16 (G): C 173.459 173.459 174.058 -0.599 RESID 16 (G): CA 44.966 44.966 45.651 -0.685 RESID 16 (G): H 8.054 8.054 7.453 0.601 RESID 17 (Q): N 114.225 114.225 116.838 -2.613 RESID 17 (Q): HA 4.542 4.542 4.546 -0.004 RESID 17 (Q): C 173.435 173.435 174.394 -0.959 RESID 17 (Q): CA 53.885 53.885 53.900 -0.015 RESID 17 (Q): CB 33.085 33.085 32.033 1.052 RESID 18 (K): N 117.725 117.725 119.962 -2.237 RESID 18 (K): HA 3.990 3.990 4.478 -0.488 RESID 18 (K): C 175.880 175.880 175.792 0.088 RESID 18 (K): CA 58.852 58.852 56.855 1.997 RESID 18 (K): CB 32.822 32.822 33.578 -0.756 RESID 18 (K): H 8.398 8.398 8.612 -0.214 RESID 19 (S): N 111.541 111.541 115.646 -4.105 RESID 19 (S): HA 5.658 5.658 4.921 0.737 RESID 19 (S): C 173.294 173.294 173.419 -0.125 RESID 19 (S): CA 56.604 56.604 57.860 -1.256 RESID 19 (S): CB 65.282 65.282 64.638 0.644 RESID 19 (S): H 7.552 7.552 7.842 -0.290 RESID 20 (I): N 119.365 119.365 118.789 0.576 RESID 20 (I): HA 4.531 4.531 4.799 -0.268 RESID 20 (I): C 173.388 173.388 174.200 -0.812 RESID 20 (I): CA 59.497 59.497 59.247 0.250 RESID 20 (I): CB 42.009 42.009 41.324 0.685 RESID 21 (Y): N 121.568 121.568 119.973 1.595 RESID 21 (Y): HA 5.524 5.524 5.685 -0.161 RESID 21 (Y): C 175.927 175.927 175.749 0.178 RESID 21 (Y): CA 57.257 57.257 55.275 1.982 RESID 21 (Y): CB 39.701 39.701 39.710 -0.009 RESID 21 (Y): H 8.568 8.568 8.434 0.134 RESID 22 (W): N 125.691 125.691 126.779 -1.088 RESID 22 (W): HA 5.251 5.251 4.961 0.290 RESID 22 (W): C 174.787 174.787 175.075 -0.288 RESID 22 (W): CA 54.465 54.465 56.590 -2.125 RESID 22 (W): CB 35.215 35.215 32.930 2.285 RESID 22 (W): H 9.178 9.178 9.157 0.021 RESID 23 (R): N 123.824 123.824 128.266 -4.442 RESID 23 (R): HA 5.406 5.406 4.443 0.963 RESID 23 (R): C 175.927 175.927 175.291 0.636 RESID 23 (R): CA 55.263 55.263 55.900 -0.637 RESID 23 (R): CB 30.830 30.830 30.175 0.655 RESID 24 (V): N 118.260 118.260 123.275 -5.015 RESID 24 (V): HA 4.718 4.718 4.633 0.085 RESID 24 (V): C 174.411 174.411 174.587 -0.176 RESID 24 (V): CA 58.453 58.453 58.949 -0.496 RESID 24 (V): CB 36.137 36.137 34.698 1.439 RESID 25 (D): N 121.307 121.307 119.749 1.558 RESID 25 (D): HA 4.714 4.714 4.846 -0.132 RESID 25 (D): C 176.915 176.915 176.620 0.295 RESID 25 (D): CA 55.263 55.263 54.822 0.441 RESID 25 (D): CB 41.924 41.924 41.581 0.343 RESID 25 (D): H 8.344 8.344 8.324 0.020 RESID 26 (D): N 118.495 118.495 120.860 -2.365 RESID 26 (D): HA 4.380 4.380 4.451 -0.071 RESID 26 (D): C 175.281 175.281 177.027 -1.746 RESID 26 (D): CA 55.516 55.516 56.849 -1.333 RESID 26 (D): CB 40.022 40.022 41.398 -1.376 RESID 26 (D): H 8.051 8.051 8.575 -0.524 RESID 27 (D): N 116.103 116.103 119.050 -2.947 RESID 27 (D): HA 4.742 4.742 4.552 0.190 RESID 27 (D): C 176.915 176.915 175.623 1.292 RESID 27 (D): CA 52.362 52.362 54.563 -2.201 RESID 27 (D): CB 40.072 40.072 41.179 -1.107 RESID 27 (D): H 7.938 7.938 8.600 -0.662 RESID 28 (A): N 124.052 124.052 120.967 3.085 RESID 28 (A): HA 4.417 4.417 4.430 -0.013 RESID 28 (A): C 177.373 177.373 176.671 0.702 RESID 28 (A): CA 53.403 53.403 52.417 0.986 RESID 28 (A): CB 19.372 19.372 19.697 -0.325 RESID 28 (A): H 7.744 7.744 7.163 0.581 RESID 29 (T): N 110.406 110.406 110.824 -0.418 RESID 29 (T): HA 4.930 4.930 4.639 0.291 RESID 29 (T): C 177.067 177.067 175.628 1.439 RESID 29 (T): CA 59.178 59.178 59.998 -0.820 RESID 29 (T): CB 73.462 73.462 71.395 2.067 RESID 30 (V): N 119.256 119.256 121.030 -1.774 RESID 30 (V): HA 3.444 3.444 3.594 -0.150 RESID 30 (V): C 177.185 177.185 177.667 -0.482 RESID 30 (V): CA 67.625 67.625 66.911 0.714 RESID 30 (V): CB 32.074 32.074 31.411 0.663 RESID 31 (G): N 107.468 107.468 106.027 1.441 RESID 31 (G): C 175.422 175.422 175.364 0.058 RESID 31 (G): CA 48.664 48.664 47.124 1.540 RESID 31 (G): H 9.272 9.272 8.418 0.854 RESID 32 (D): N 120.430 120.430 122.756 -2.326 RESID 32 (D): HA 4.413 4.413 4.392 0.021 RESID 32 (D): C 179.301 179.301 178.264 1.037 RESID 32 (D): CA 57.692 57.692 57.354 0.338 RESID 32 (D): CB 41.204 41.204 40.671 0.533 RESID 32 (D): H 7.459 7.459 7.902 -0.443 RESID 33 (V): N 121.415 121.415 120.030 1.385 RESID 33 (V): HA 3.774 3.774 3.810 -0.036 RESID 33 (V): C 178.067 178.067 178.066 0.001 RESID 33 (V): CA 66.792 66.792 66.722 0.070 RESID 33 (V): CB 31.618 31.618 31.736 -0.118 RESID 34 (L): N 118.789 118.789 117.656 1.133 RESID 34 (L): HA 3.990 3.990 4.061 -0.071 RESID 34 (L): C 178.878 178.878 178.731 0.147 RESID 34 (L): CA 58.381 58.381 58.138 0.243 RESID 34 (L): CB 40.896 40.896 40.565 0.331 RESID 35 (R): N 118.530 118.530 120.518 -1.988 RESID 35 (R): HA 3.863 3.863 3.961 -0.098 RESID 35 (R): C 180.276 180.276 178.590 1.686 RESID 35 (R): CA 60.258 60.258 58.522 1.736 RESID 35 (R): CB 30.798 30.798 29.445 1.353 RESID 36 (S): N 117.304 117.304 115.899 1.405 RESID 36 (S): HA 4.392 4.392 4.406 -0.014 RESID 36 (S): C 177.009 177.009 176.682 0.327 RESID 36 (S): CA 62.477 62.477 62.223 0.254 RESID 36 (S): CB 63.051 63.051 63.200 -0.149 RESID 36 (S): H 8.312 8.312 7.934 0.378 RESID 37 (L): N 124.397 124.397 122.307 2.090 RESID 37 (L): HA 4.226 4.226 4.174 0.052 RESID 37 (L): C 178.642 178.642 178.692 -0.050 RESID 37 (L): CA 58.453 58.453 57.898 0.555 RESID 37 (L): CB 42.606 42.606 41.162 1.444 RESID 38 (E): N 116.114 116.114 117.965 -1.851 RESID 38 (E): HA 3.721 3.721 4.365 -0.644 RESID 38 (E): C 176.950 176.950 178.186 -1.236 RESID 38 (E): CA 61.020 61.020 58.489 2.531 RESID 38 (E): CB 29.735 29.735 29.056 0.679 RESID 38 (E): H 7.766 7.766 7.816 -0.050 RESID 39 (A): N 117.203 117.203 121.964 -4.761 RESID 39 (A): HA 4.217 4.217 4.153 0.064 RESID 39 (A): C 178.901 178.901 179.612 -0.711 RESID 39 (A): CA 53.403 53.403 54.496 -1.093 RESID 39 (A): CB 18.828 18.828 18.480 0.348 RESID 39 (A): H 7.402 7.402 7.484 -0.082 RESID 40 (E): N 117.510 117.510 117.579 -0.069 RESID 40 (E): HA 4.124 4.124 4.171 -0.047 RESID 40 (E): C 176.386 176.386 177.242 -0.856 RESID 40 (E): CA 57.402 57.402 57.739 -0.337 RESID 40 (E): CB 31.003 31.003 30.569 0.434 RESID 40 (E): H 7.897 7.897 7.968 -0.071 RESID 41 (Y): N 116.741 116.741 119.452 -2.711 RESID 41 (Y): HA 4.645 4.645 4.511 0.134 RESID 41 (Y): C 175.457 175.457 176.536 -1.079 RESID 41 (Y): CA 56.423 56.423 58.043 -1.620 RESID 41 (Y): CB 38.479 38.479 38.577 -0.098 RESID 41 (Y): H 7.835 7.835 8.287 -0.452 RESID 42 (D): N 126.302 126.302 126.812 -0.510 RESID 42 (D): HA 4.417 4.417 4.398 0.019 RESID 42 (D): C 179.254 179.254 178.224 1.030 RESID 42 (D): CA 57.366 57.366 57.305 0.061 RESID 42 (D): CB 40.246 40.246 41.092 -0.846 RESID 42 (D): H 8.762 8.762 8.835 -0.073 RESID 43 (G): N 104.595 104.595 106.883 -2.288 RESID 43 (G): C 173.988 173.988 175.228 -1.240 RESID 43 (G): CA 46.163 46.163 46.330 -0.167 RESID 43 (G): H 9.069 9.069 8.792 0.277 RESID 44 (L): N 115.649 115.649 120.069 -4.420 RESID 44 (L): HA 4.322 4.322 4.261 0.061 RESID 44 (L): C 176.456 176.456 176.198 0.258 RESID 44 (L): CA 53.890 53.890 53.497 0.393 RESID 44 (L): CB 41.668 41.668 42.151 -0.483 RESID 45 (A): N 124.270 124.270 121.257 3.013 RESID 45 (A): HA 3.929 3.929 4.015 -0.086 RESID 45 (A): C 179.042 179.042 178.205 0.837 RESID 45 (A): CA 54.418 54.418 53.439 0.979 RESID 45 (A): CB 17.958 17.958 18.465 -0.507 RESID 45 (A): H 7.330 7.330 7.337 -0.007 RESID 46 (G): N 111.754 111.754 114.274 -2.520 RESID 46 (G): C 174.446 174.446 175.604 -1.158 RESID 46 (G): CA 46.018 46.018 46.105 -0.087 RESID 46 (G): H 8.393 8.393 8.890 -0.497 RESID 47 (R): N 116.125 116.125 120.793 -4.668 RESID 47 (R): HA 4.470 4.470 4.389 0.081 RESID 47 (R): C 175.398 175.398 176.066 -0.668 RESID 47 (R): CA 56.061 56.061 57.622 -1.561 RESID 47 (R): CB 31.618 31.618 30.538 1.079 RESID 48 (L): N 117.031 117.031 112.060 4.971 RESID 48 (L): HA 4.694 4.694 4.958 -0.264 RESID 48 (L): C 176.491 176.491 174.596 1.895 RESID 48 (L): CA 56.051 56.051 53.754 2.297 RESID 48 (L): CB 43.263 43.263 43.499 -0.236 RESID 49 (I): N 118.516 118.516 119.661 -1.145 RESID 49 (I): HA 4.694 4.694 4.746 -0.052 RESID 49 (I): C 176.092 176.092 173.853 2.239 RESID 49 (I): CA 59.214 59.214 60.517 -1.303 RESID 49 (I): CB 41.469 41.469 41.492 -0.023 RESID 50 (E): N 127.173 127.173 126.039 1.134 RESID 50 (E): HA 4.498 4.498 4.630 -0.132 RESID 50 (E): C 175.116 175.116 175.167 -0.051 RESID 50 (E): CA 56.169 56.169 55.493 0.676 RESID 50 (E): CB 34.051 34.051 34.087 -0.035 RESID 50 (E): H 9.208 9.208 8.761 0.447 RESID 51 (D): N 129.393 129.393 124.932 4.461 RESID 51 (D): HA 4.294 4.294 4.401 -0.107 RESID 51 (D): C 175.986 175.986 175.902 0.084 RESID 51 (D): CA 55.480 55.480 55.068 0.412 RESID 51 (D): CB 39.612 39.612 40.369 -0.757 RESID 51 (D): H 9.539 9.539 8.768 0.771 RESID 52 (G): N 102.951 102.951 104.343 -1.392 RESID 52 (G): C 172.377 172.377 174.253 -1.876 RESID 52 (G): CA 45.800 45.800 45.429 0.370 RESID 52 (G): H 8.255 8.255 8.438 -0.183 RESID 53 (E): N 119.826 119.826 119.476 0.350 RESID 53 (E): HA 4.791 4.791 4.682 0.109 RESID 53 (E): C 174.634 174.634 177.556 -2.922 RESID 53 (E): CA 53.522 53.522 55.077 -1.555 RESID 53 (E): CB 33.433 33.433 31.107 2.326 RESID 53 (E): H 7.542 7.542 7.599 -0.057 RESID 54 (V): N 122.950 122.950 113.475 9.475 RESID 54 (V): HA 3.827 3.827 3.943 -0.116 RESID 54 (V): C 177.173 177.173 176.030 1.143 RESID 54 (V): CA 64.435 64.435 64.730 -0.295 RESID 54 (V): CB 31.344 31.344 32.056 -0.712 RESID 55 (K): N 101.377 101.377 116.069 -14.692 RESID 55 (K): HA 4.108 4.108 4.420 -0.312 RESID 55 (K): C 173.830 173.830 173.834 -0.004 RESID 55 (K): CA 55.180 55.180 55.879 -0.699 RESID 55 (K): CB 33.343 33.343 33.061 0.282 RESID 55 (K): H 8.510 8.510 7.487 1.023 RESID 56 (P): HA 4.061 4.061 4.566 -0.505 RESID 56 (P): C 176.656 176.656 176.992 -0.336 RESID 56 (P): CA 64.652 64.652 63.628 1.024 RESID 56 (P): CB 31.622 31.622 32.502 -0.880 RESID 57 (H): N 113.983 113.983 114.170 -0.187 RESID 57 (H): HA 4.136 4.136 4.201 -0.065 RESID 57 (H): C 174.364 174.364 174.947 -0.583 RESID 57 (H): CA 58.321 58.321 57.787 0.534 RESID 57 (H): CB 27.884 27.884 28.884 -1.000 RESID 57 (H): H 8.291 8.291 8.564 -0.273 RESID 58 (V): N 122.302 122.302 121.264 1.038 RESID 58 (V): HA 4.132 4.132 4.150 -0.018 RESID 58 (V): C 175.351 175.351 175.416 -0.065 RESID 58 (V): CA 63.383 63.383 62.354 1.029 RESID 58 (V): CB 31.882 31.882 32.284 -0.402 RESID 59 (N): N 126.310 126.310 128.598 -2.288 RESID 59 (N): HA 5.190 5.190 4.877 0.313 RESID 59 (N): C 173.588 173.588 173.963 -0.375 RESID 59 (N): CA 51.879 51.879 52.440 -0.561 RESID 59 (N): CB 40.784 40.784 39.492 1.292 RESID 60 (V): N 124.311 124.311 119.417 4.894 RESID 60 (V): HA 5.247 5.247 5.028 0.219 RESID 60 (V): C 174.893 174.893 174.747 0.146 RESID 60 (V): CA 60.701 60.701 60.788 -0.087 RESID 60 (V): CB 33.570 33.570 33.952 -0.382 RESID 61 (L): N 126.125 126.125 125.055 1.070 RESID 61 (L): HA 5.247 5.247 4.925 0.322 RESID 61 (L): C 175.868 175.868 175.518 0.350 RESID 61 (L): CA 52.906 52.906 54.195 -1.289 RESID 61 (L): CB 44.458 44.458 46.496 -2.038 RESID 62 (K): N 121.151 121.151 122.347 -1.196 RESID 62 (K): HA 4.877 4.877 4.802 0.075 RESID 62 (K): C 176.139 176.139 176.761 -0.622 RESID 62 (K): CA 54.719 54.719 54.203 0.516 RESID 62 (K): CB 34.653 34.653 32.559 2.094 RESID 62 (K): H 9.120 9.120 8.858 0.262 RESID 63 (N): N 128.748 128.748 125.624 3.124 RESID 63 (N): HA 4.494 4.494 4.395 0.099 RESID 63 (N): C 175.492 175.492 175.272 0.220 RESID 63 (N): CA 54.501 54.501 54.384 0.117 RESID 63 (N): CB 37.234 37.234 37.676 -0.442 RESID 64 (G): N 101.502 101.502 101.904 -0.402 RESID 64 (G): C 173.106 173.106 174.084 -0.978 RESID 64 (G): CA 45.764 45.764 44.941 0.824 RESID 64 (G): H 8.052 8.052 8.215 -0.163 RESID 65 (R): N 121.729 121.729 122.913 -1.184 RESID 65 (R): HA 4.689 4.689 4.543 0.146 RESID 65 (R): C 175.328 175.328 175.138 0.190 RESID 65 (R): CA 54.211 54.211 53.854 0.357 RESID 65 (R): CB 32.167 32.167 31.066 1.101 RESID 66 (E): N 127.198 127.198 128.236 -1.038 RESID 66 (E): HA 4.409 4.409 4.337 0.072 RESID 66 (E): C 179.312 179.312 177.226 2.086 RESID 66 (E): CA 57.945 57.945 56.945 1.000 RESID 66 (E): CB 29.977 29.977 30.223 -0.246 RESID 66 (E): H 9.505 9.505 9.084 0.421 RESID 67 (V): N 117.696 117.696 124.662 -6.966 RESID 67 (V): HA 4.095 4.095 4.071 0.024 RESID 67 (V): C 179.019 179.019 176.965 2.054 RESID 67 (V): CA 65.160 65.160 64.350 0.810 RESID 67 (V): CB 31.047 31.047 31.395 -0.348 RESID 68 (V): N 121.124 121.124 116.181 4.943 RESID 68 (V): HA 4.014 4.014 3.846 0.168 RESID 68 (V): C 176.104 176.104 175.820 0.284 RESID 68 (V): CA 64.067 64.067 64.219 -0.152 RESID 68 (V): CB 30.867 30.867 30.412 0.456 RESID 69 (H): N 117.992 117.992 117.981 0.011 RESID 69 (H): HA 4.897 4.897 4.689 0.208 RESID 69 (H): C 175.034 175.034 175.019 0.015 RESID 69 (H): CA 55.734 55.734 57.351 -1.617 RESID 69 (H): CB 30.639 30.639 30.630 0.009 RESID 69 (H): H 7.347 7.347 7.654 -0.307 RESID 70 (L): N 123.360 123.360 115.869 7.491 RESID 70 (L): HA 4.742 4.742 4.761 -0.019 RESID 70 (L): C 175.116 175.116 175.592 -0.476 RESID 70 (L): CA 53.631 53.631 52.557 1.074 RESID 70 (L): CB 39.893 39.893 43.698 -3.805 RESID 71 (D): N 120.898 120.898 121.611 -0.713 RESID 71 (D): HA 5.231 5.231 4.515 0.716 RESID 71 (D): C 176.809 176.809 176.311 0.498 RESID 71 (D): CA 53.051 53.051 56.110 -3.059 RESID 71 (D): CB 42.738 42.738 40.382 2.356 RESID 71 (D): H 7.776 7.776 8.396 -0.620 RESID 72 (G): N 107.726 107.726 111.641 -3.915 RESID 72 (G): C 178.008 178.008 175.324 2.684 RESID 72 (G): CA 46.547 46.547 46.656 -0.109 RESID 72 (G): H 8.044 8.044 8.439 -0.395 RESID 73 (M): N 126.964 126.964 118.412 8.552 RESID 73 (M): HA 3.943 3.943 4.392 -0.449 RESID 73 (M): C 176.538 176.538 175.788 0.750 RESID 73 (M): CA 57.148 57.148 56.754 0.394 RESID 73 (M): CB 33.100 33.100 32.439 0.661 RESID 73 (M): H 9.771 9.771 7.935 1.836 RESID 74 (A): N 118.820 118.820 116.583 2.237 RESID 74 (A): HA 4.433 4.433 4.586 -0.153 RESID 74 (A): C 176.198 176.198 176.525 -0.327 RESID 74 (A): CA 51.906 51.906 51.452 0.454 RESID 74 (A): CB 18.429 18.429 18.642 -0.212 RESID 74 (A): H 7.615 7.615 7.828 -0.213 RESID 75 (T): N 116.102 116.102 115.183 0.919 RESID 75 (T): HA 3.924 3.924 4.214 -0.290 RESID 75 (T): C 172.789 172.789 175.217 -2.428 RESID 75 (T): CA 65.591 65.591 63.872 1.719 RESID 75 (T): CB 69.653 69.653 69.469 0.184 RESID 76 (A): N 100.620 100.620 120.724 -20.104 RESID 76 (A): HA 4.230 4.230 4.364 -0.134 RESID 76 (A): C 176.221 176.221 175.350 0.871 RESID 76 (A): CA 52.133 52.133 51.800 0.333 RESID 76 (A): CB 19.946 19.946 19.111 0.835 RESID 76 (A): H 8.659 8.659 7.927 0.732 RESID 77 (L): N 120.277 120.277 120.777 -0.500 RESID 77 (L): HA 4.624 4.624 4.295 0.329 RESID 77 (L): C 173.435 173.435 175.852 -2.417 RESID 77 (L): CA 53.403 53.403 55.124 -1.721 RESID 77 (L): CB 46.685 46.685 42.325 4.360 RESID 78 (D): N 120.357 120.357 121.615 -1.258 RESID 78 (D): HA 5.043 5.043 4.789 0.254 RESID 78 (D): C 174.634 174.634 174.632 0.002 RESID 78 (D): CA 52.979 52.979 51.695 1.284 RESID 78 (D): CB 45.522 45.522 43.992 1.530 RESID 78 (D): H 8.944 8.944 7.966 0.978 RESID 79 (D): N 116.839 116.839 120.009 -3.170 RESID 79 (D): HA 4.323 4.323 4.296 0.027 RESID 79 (D): C 177.655 177.655 177.155 0.500 RESID 79 (D): CA 56.459 56.459 54.797 1.662 RESID 79 (D): CB 42.309 42.309 40.730 1.579 RESID 79 (D): H 8.285 8.285 8.558 -0.273 RESID 80 (G): N 115.504 115.504 112.869 2.635 RESID 80 (G): C 174.893 174.893 174.460 0.433 RESID 80 (G): CA 45.111 45.111 45.047 0.064 RESID 80 (G): H 9.336 9.336 8.747 0.589 RESID 81 (D): N 122.009 122.009 123.452 -1.443 RESID 81 (D): HA 4.840 4.840 4.523 0.317 RESID 81 (D): C 174.082 174.082 175.887 -1.805 RESID 81 (D): CA 55.734 55.734 54.886 0.848 RESID 81 (D): CB 42.288 42.288 41.113 1.175 RESID 81 (D): H 8.211 8.211 7.583 0.628 RESID 82 (A): N 119.417 119.417 126.310 -6.893 RESID 82 (A): HA 5.756 5.756 4.872 0.884 RESID 82 (A): C 177.890 177.890 176.590 1.300 RESID 82 (A): CA 49.353 49.353 50.730 -1.377 RESID 82 (A): CB 20.604 20.604 20.872 -0.268 RESID 82 (A): H 8.381 8.381 8.189 0.192 RESID 83 (V): N 127.546 127.546 123.488 4.058 RESID 83 (V): HA 5.182 5.182 4.535 0.647 RESID 83 (V): C 174.987 174.987 175.250 -0.263 RESID 83 (V): CA 60.084 60.084 61.002 -0.918 RESID 83 (V): CB 33.574 33.574 33.144 0.430 RESID 84 (S): N 121.871 121.871 124.696 -2.825 RESID 84 (S): HA 5.373 5.373 5.103 0.270 RESID 84 (S): C 173.165 173.165 173.441 -0.276 RESID 84 (S): CA 56.967 56.967 57.329 -0.362 RESID 84 (S): CB 65.083 65.083 64.008 1.075 RESID 84 (S): H 8.877 8.877 8.266 0.611 RESID 85 (V): N 122.351 122.351 119.549 2.802 RESID 85 (V): HA 4.844 4.844 4.971 -0.127 RESID 85 (V): C 173.953 173.953 173.741 0.212 RESID 85 (V): CA 61.897 61.897 60.282 1.615 RESID 85 (V): CB 33.433 33.433 34.820 -1.387 RESID 86 (F): N 124.445 124.445 122.411 2.034 RESID 86 (F): HA 5.227 5.227 5.085 0.142 RESID 86 (F): C 173.500 173.500 173.739 -0.239 RESID 86 (F): CA 54.164 54.164 54.786 -0.622 RESID 86 (F): CB 40.707 40.707 41.639 -0.932 RESID 86 (F): H 9.174 9.174 9.139 0.035 RESID 87 (P): HA 4.424 4.424 3.138 1.286 RESID 87 (P): CA 61.528 61.528 61.204 0.324 RESID 87 (P): CB 29.027 29.027 30.729 -1.702 RESID 88 (P): HA 4.533 4.533 4.487 0.046 RESID 88 (P): C 177.397 177.397 176.727 0.670 RESID 88 (P): CA 62.767 62.767 63.078 -0.311 RESID 88 (P): CB 32.024 32.024 31.371 0.653 RESID 89 (V): N 122.083 122.083 126.124 -4.041 RESID 89 (V): HA 4.002 4.002 3.860 0.142 RESID 89 (V): C 176.198 176.198 176.271 -0.073 RESID 89 (V): CA 62.544 62.544 62.442 0.102 RESID 89 (V): CB 32.544 32.544 30.168 2.376 RESID 90 (A): N 127.234 127.234 129.081 -1.847 RESID 90 (A): HA 4.331 4.331 4.010 0.321 RESID 90 (A): C 177.878 177.878 177.004 0.874 RESID 90 (A): CA 52.508 52.508 53.116 -0.608 RESID 90 (A): CB 19.263 19.263 17.659 1.604 RESID 90 (A): H 8.332 8.332 8.655 -0.323 RESID 91 (G): N 109.104 109.104 107.096 2.008 RESID 91 (G): C 173.694 173.694 173.277 0.417 RESID 91 (G): CA 45.220 45.220 44.268 0.952 RESID 91 (G): H 8.267 8.267 7.709 0.558 N HA C CA CB H RESID -10 (R): -2.483 0.162 1.186 0.730 1.093 ----- RESID -9 (D): 0.816 0.022 0.236 0.514 -1.022 0.726 RESID -8 (Y): 1.753 -0.013 0.838 0.366 -0.100 -0.666 RESID -7 (K): 3.694 -0.145 1.168 0.415 -0.948 0.558 RESID -6 (D): -1.906 ----- ----- ----- ----- -0.258 RESID -3 (D): ----- -0.449 -0.005 0.735 -1.716 ----- RESID -2 (K): -0.477 0.020 -0.656 -0.138 0.277 -0.361 RESID -1 (G): 0.379 ----- 0.614 -0.675 ----- 0.320 RESID 0 (V): 0.389 0.176 -0.347 0.711 0.934 0.836 RESID 1 (M): 0.175 -0.173 -1.447 -0.300 -1.007 0.439 RESID 2 (E): -2.147 -0.138 -0.424 0.781 0.614 0.568 RESID 3 (L): -1.238 0.244 -0.477 -0.606 1.983 ----- RESID 4 (E): -0.686 -0.735 -2.030 -0.729 1.301 0.192 RESID 5 (L): -0.034 0.462 -1.241 -1.145 1.235 ----- RESID 6 (R): -3.029 0.382 -0.432 -0.531 2.431 ----- RESID 7 (F): -4.422 0.399 0.628 0.192 1.496 0.081 RESID 8 (F): -3.154 -0.192 -1.665 0.272 2.217 -1.376 RESID 9 (A): ----- 0.027 ----- -1.172 0.631 ----- RESID 10 (T): ----- -0.193 -0.023 -0.758 -0.016 ----- RESID 11 (F): -2.342 0.451 -0.146 -2.533 -0.777 -0.544 RESID 12 (R): 1.595 -0.317 0.414 -1.423 -1.045 ----- RESID 13 (E): 0.261 -0.213 0.107 0.265 0.710 -0.527 RESID 14 (V): -2.071 -0.093 -0.120 -0.227 0.590 ----- RESID 15 (V): 1.534 0.264 0.666 1.484 0.528 ----- RESID 16 (G): 0.423 ----- -0.599 -0.685 ----- 0.601 RESID 17 (Q): -2.613 -0.004 -0.959 -0.015 1.052 ----- RESID 18 (K): -2.237 -0.488 0.088 1.997 -0.756 -0.214 RESID 19 (S): -4.105 0.737 -0.125 -1.256 0.644 -0.290 RESID 20 (I): 0.576 -0.268 -0.812 0.250 0.685 ----- RESID 21 (Y): 1.595 -0.161 0.178 1.982 -0.009 0.134 RESID 22 (W): -1.088 0.290 -0.288 -2.125 2.285 0.021 RESID 23 (R): -4.442 0.963 0.636 -0.637 0.655 ----- RESID 24 (V): -5.015 0.085 -0.176 -0.496 1.439 ----- RESID 25 (D): 1.558 -0.132 0.295 0.441 0.343 0.020 RESID 26 (D): -2.365 -0.071 -1.746 -1.333 -1.376 -0.524 RESID 27 (D): -2.947 0.190 1.292 -2.201 -1.107 -0.662 RESID 28 (A): 3.085 -0.013 0.702 0.986 -0.325 0.581 RESID 29 (T): -0.418 0.291 1.439 -0.820 2.067 ----- RESID 30 (V): -1.774 -0.150 -0.482 0.714 0.663 ----- RESID 31 (G): 1.441 ----- 0.058 1.540 ----- 0.854 RESID 32 (D): -2.326 0.021 1.037 0.338 0.533 -0.443 RESID 33 (V): 1.385 -0.036 0.001 0.070 -0.118 ----- RESID 34 (L): 1.133 -0.071 0.147 0.243 0.331 ----- RESID 35 (R): -1.988 -0.098 1.686 1.736 1.353 ----- RESID 36 (S): 1.405 -0.014 0.327 0.254 -0.149 0.378 RESID 37 (L): 2.090 0.052 -0.050 0.555 1.444 ----- RESID 38 (E): -1.851 -0.644 -1.236 2.531 0.679 -0.050 RESID 39 (A): -4.761 0.064 -0.711 -1.093 0.348 -0.082 RESID 40 (E): -0.069 -0.047 -0.856 -0.337 0.434 -0.071 RESID 41 (Y): -2.711 0.134 -1.079 -1.620 -0.098 -0.452 RESID 42 (D): -0.510 0.019 1.030 0.061 -0.846 -0.073 RESID 43 (G): -2.288 ----- -1.240 -0.167 ----- 0.277 RESID 44 (L): -4.420 0.061 0.258 0.393 -0.483 ----- RESID 45 (A): 3.013 -0.086 0.837 0.979 -0.507 -0.007 RESID 46 (G): -2.520 ----- -1.158 -0.087 ----- -0.497 RESID 47 (R): -4.668 0.081 -0.668 -1.561 1.079 ----- RESID 48 (L): 4.971 -0.264 1.895 2.297 -0.236 ----- RESID 49 (I): -1.145 -0.052 2.239 -1.303 -0.023 ----- RESID 50 (E): 1.134 -0.132 -0.051 0.676 -0.035 0.447 RESID 51 (D): 4.461 -0.107 0.084 0.412 -0.757 0.771 RESID 52 (G): -1.392 ----- -1.876 0.370 ----- -0.183 RESID 53 (E): 0.350 0.109 -2.922 -1.555 2.326 -0.057 RESID 54 (V): 9.475 -0.116 1.143 -0.295 -0.712 ----- RESID 55 (K): -14.692 -0.312 -0.004 -0.699 0.282 1.023 RESID 56 (P): ----- -0.505 -0.336 1.024 -0.880 ----- RESID 57 (H): -0.187 -0.065 -0.583 0.534 -1.000 -0.273 RESID 58 (V): 1.038 -0.018 -0.065 1.029 -0.402 ----- RESID 59 (N): -2.288 0.313 -0.375 -0.561 1.292 ----- RESID 60 (V): 4.894 0.219 0.146 -0.087 -0.382 ----- RESID 61 (L): 1.070 0.322 0.350 -1.289 -2.038 ----- RESID 62 (K): -1.196 0.075 -0.622 0.516 2.094 0.262 RESID 63 (N): 3.124 0.099 0.220 0.117 -0.442 ----- RESID 64 (G): -0.402 ----- -0.978 0.824 ----- -0.163 RESID 65 (R): -1.184 0.146 0.190 0.357 1.101 ----- RESID 66 (E): -1.038 0.072 2.086 1.000 -0.246 0.421 RESID 67 (V): -6.966 0.024 2.054 0.810 -0.348 ----- RESID 68 (V): 4.943 0.168 0.284 -0.152 0.456 ----- RESID 69 (H): 0.011 0.208 0.015 -1.617 0.009 -0.307 RESID 70 (L): 7.491 -0.019 -0.476 1.074 -3.805 ----- RESID 71 (D): -0.713 0.716 0.498 -3.059 2.356 -0.620 RESID 72 (G): -3.915 ----- 2.684 -0.109 ----- -0.395 RESID 73 (M): 8.552 -0.449 0.750 0.394 0.661 1.836 RESID 74 (A): 2.237 -0.153 -0.327 0.454 -0.212 -0.213 RESID 75 (T): 0.919 -0.290 -2.428 1.719 0.184 ----- RESID 76 (A): -20.104 -0.134 0.871 0.333 0.835 0.732 RESID 77 (L): -0.500 0.329 -2.417 -1.721 4.360 ----- RESID 78 (D): -1.258 0.254 0.002 1.284 1.530 0.978 RESID 79 (D): -3.170 0.027 0.500 1.662 1.579 -0.273 RESID 80 (G): 2.635 ----- 0.433 0.064 ----- 0.589 RESID 81 (D): -1.443 0.317 -1.805 0.848 1.175 0.628 RESID 82 (A): -6.893 0.884 1.300 -1.377 -0.268 0.192 RESID 83 (V): 4.058 0.647 -0.263 -0.918 0.430 ----- RESID 84 (S): -2.825 0.270 -0.276 -0.362 1.075 0.611 RESID 85 (V): 2.802 -0.127 0.212 1.615 -1.387 ----- RESID 86 (F): 2.034 0.142 -0.239 -0.622 -0.932 0.035 RESID 87 (P): ----- 1.286 ----- 0.324 -1.702 ----- RESID 88 (P): ----- 0.046 0.670 -0.311 0.653 ----- RESID 89 (V): -4.041 0.142 -0.073 0.102 2.376 ----- RESID 90 (A): -1.847 0.321 0.874 -0.608 1.604 -0.323 RESID 91 (G): 2.008 ----- 0.417 0.952 ----- 0.558 DATA CS_STAT_INFO N RMS: 3.953 ppm Count: 94 Average Difference: 0.636 +/- 3.922 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 110 Average Difference: -0.098 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 98 Average Difference: 0.023 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 100 Average Difference: -0.021 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 89 Average Difference: -0.340 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.765 ppm Count: 94 Average Difference: -0.357 +/- 0.680 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.271 -0.107 RESID -11 (G): CA 45.228 45.228 45.290 -0.062 RESID -10 (R): N 120.532 120.532 119.828 0.704 RESID -10 (R): HA 4.299 4.299 3.564 0.735 RESID -10 (R): C 175.927 175.927 174.846 1.081 RESID -10 (R): CA 56.069 56.069 55.916 0.153 RESID -10 (R): CB 30.844 30.844 28.557 2.287 RESID -9 (D): N 121.418 121.418 115.841 5.577 RESID -9 (D): HA 4.572 4.572 4.611 -0.039 RESID -9 (D): C 175.763 175.763 176.026 -0.263 RESID -9 (D): CA 54.247 54.247 53.704 0.543 RESID -9 (D): CB 41.136 41.136 41.567 -0.431 RESID -9 (D): H 8.390 8.390 7.995 0.395 RESID -8 (Y): N 120.455 120.455 116.065 4.390 RESID -8 (Y): HA 4.510 4.510 4.171 0.339 RESID -8 (Y): C 175.528 175.528 175.546 -0.018 RESID -8 (Y): CA 57.982 57.982 59.293 -1.311 RESID -8 (Y): CB 38.757 38.757 35.844 2.913 RESID -8 (Y): H 8.019 8.019 8.123 -0.104 RESID -7 (K): N 123.104 123.104 117.508 5.596 RESID -7 (K): HA 4.266 4.266 4.421 -0.155 RESID -7 (K): C 176.021 176.021 176.259 -0.238 RESID -7 (K): CA 56.096 56.096 56.208 -0.112 RESID -7 (K): CB 33.332 33.332 35.023 -1.691 RESID -7 (K): H 8.163 8.163 7.845 0.318 RESID -6 (D): N 121.396 121.396 119.612 1.784 RESID -6 (D): H 8.237 8.237 8.025 0.212 RESID -3 (D): HA 4.237 4.237 4.450 -0.213 RESID -3 (D): C 176.256 176.256 175.526 0.730 RESID -3 (D): CA 54.309 54.309 55.108 -0.798 RESID -3 (D): CB 41.158 41.158 41.137 0.021 RESID -2 (K): N 121.971 121.971 124.750 -2.779 RESID -2 (K): HA 4.278 4.278 4.338 -0.060 RESID -2 (K): C 177.138 177.138 176.624 0.514 RESID -2 (K): CA 56.568 56.568 56.636 -0.068 RESID -2 (K): CB 33.057 33.057 33.224 -0.167 RESID -2 (K): H 8.011 8.011 8.510 -0.499 RESID -1 (G): N 111.332 111.332 109.159 2.173 RESID -1 (G): C 174.094 174.094 174.124 -0.030 RESID -1 (G): CA 45.474 45.474 45.936 -0.462 RESID -1 (G): H 8.542 8.542 8.349 0.193 RESID 0 (V): N 110.402 110.402 111.019 -0.617 RESID 0 (V): HA 5.138 5.138 4.542 0.596 RESID 0 (V): C 173.353 173.353 174.252 -0.899 RESID 0 (V): CA 60.193 60.193 61.126 -0.933 RESID 0 (V): CB 72.951 72.951 70.614 2.337 RESID 0 (V): H 8.331 8.331 7.515 0.816 RESID 1 (M): N 118.897 118.897 116.746 2.151 RESID 1 (M): HA 4.813 4.813 4.893 -0.080 RESID 1 (M): C 172.295 172.295 174.402 -2.107 RESID 1 (M): CA 54.284 54.284 55.123 -0.839 RESID 1 (M): CB 35.591 35.591 36.550 -0.959 RESID 1 (M): H 9.373 9.373 8.894 0.479 RESID 2 (E): N 122.636 122.636 124.403 -1.767 RESID 2 (E): HA 5.256 5.256 5.086 0.170 RESID 2 (E): C 174.822 174.822 175.539 -0.717 RESID 2 (E): CA 55.480 55.480 56.229 -0.749 RESID 2 (E): CB 32.756 32.756 30.803 1.953 RESID 2 (E): H 9.237 9.237 8.716 0.521 RESID 3 (L): N 125.615 125.615 124.798 0.817 RESID 3 (L): HA 5.114 5.114 5.073 0.041 RESID 3 (L): C 175.434 175.434 174.918 0.516 RESID 3 (L): CA 52.689 52.689 53.591 -0.902 RESID 3 (L): CB 46.507 46.507 46.177 0.330 RESID 4 (E): N 122.713 122.713 124.270 -1.557 RESID 4 (E): HA 4.459 4.459 4.453 0.006 RESID 4 (E): C 173.953 173.953 175.313 -1.360 RESID 4 (E): CA 54.465 54.465 54.610 -0.145 RESID 4 (E): CB 31.480 31.480 30.308 1.171 RESID 4 (E): H 8.428 8.428 8.752 -0.324 RESID 5 (L): N 128.582 128.582 128.146 0.436 RESID 5 (L): HA 5.000 5.000 4.628 0.372 RESID 5 (L): C 174.869 174.869 176.303 -1.434 RESID 5 (L): CA 52.387 52.387 53.398 -1.011 RESID 5 (L): CB 42.675 42.675 41.753 0.922 RESID 6 (R): N 120.502 120.502 123.468 -2.966 RESID 6 (R): HA 4.909 4.909 4.491 0.418 RESID 6 (R): C 174.094 174.094 174.338 -0.244 RESID 6 (R): CA 53.958 53.958 54.505 -0.547 RESID 6 (R): CB 33.054 33.054 30.977 2.077 RESID 7 (F): N 118.205 118.205 122.447 -4.242 RESID 7 (F): HA 4.931 4.931 4.651 0.280 RESID 7 (F): C 175.175 175.175 174.397 0.778 RESID 7 (F): CA 57.185 57.185 56.975 0.210 RESID 7 (F): CB 42.438 42.438 40.639 1.800 RESID 7 (F): H 8.097 8.097 7.867 0.230 RESID 8 (F): N 117.421 117.421 120.384 -2.963 RESID 8 (F): HA 4.515 4.515 4.602 -0.087 RESID 8 (F): C 174.270 174.270 175.804 -1.534 RESID 8 (F): CA 57.211 57.211 56.765 0.446 RESID 8 (F): CB 43.500 43.500 41.100 2.400 RESID 8 (F): H 6.785 6.785 7.941 -1.156 RESID 9 (A): HA 4.049 4.049 3.963 0.086 RESID 9 (A): CA 53.403 53.403 54.564 -1.161 RESID 9 (A): CB 17.855 17.855 17.583 0.272 RESID 10 (T): HA 4.049 4.049 4.217 -0.168 RESID 10 (T): C 176.821 176.821 176.528 0.293 RESID 10 (T): CA 65.403 65.403 66.486 -1.083 RESID 10 (T): CB 68.798 68.798 68.779 0.019 RESID 11 (F): N 116.872 116.872 118.961 -2.089 RESID 11 (F): HA 4.681 4.681 4.276 0.405 RESID 11 (F): C 177.350 177.350 177.420 -0.070 RESID 11 (F): CA 56.351 56.351 58.652 -2.301 RESID 11 (F): CB 36.644 36.644 37.528 -0.884 RESID 11 (F): H 7.454 7.454 7.790 -0.336 RESID 12 (R): N 121.435 121.435 119.800 1.635 RESID 12 (R): HA 3.647 3.647 3.992 -0.345 RESID 12 (R): C 178.114 178.114 177.596 0.518 RESID 12 (R): CA 58.634 58.634 59.808 -1.174 RESID 12 (R): CB 29.291 29.291 30.265 -0.974 RESID 13 (E): N 118.241 118.241 118.103 0.138 RESID 13 (E): HA 3.910 3.910 4.166 -0.256 RESID 13 (E): C 178.360 178.360 178.980 -0.620 RESID 13 (E): CA 58.743 58.743 58.615 0.128 RESID 13 (E): CB 29.027 29.027 28.374 0.653 RESID 13 (E): H 7.312 7.312 7.785 -0.473 RESID 14 (V): N 116.891 116.891 119.937 -3.046 RESID 14 (V): HA 3.666 3.666 3.781 -0.115 RESID 14 (V): C 177.255 177.255 177.449 -0.194 RESID 14 (V): CA 65.337 65.337 65.434 -0.097 RESID 14 (V): CB 32.309 32.309 31.372 0.937 RESID 15 (V): N 116.993 116.993 117.099 -0.106 RESID 15 (V): HA 3.241 3.241 3.533 -0.292 RESID 15 (V): C 177.067 177.067 176.788 0.279 RESID 15 (V): CA 64.321 64.321 63.139 1.182 RESID 15 (V): CB 31.958 31.958 31.614 0.344 RESID 16 (G): N 107.110 107.110 107.688 -0.578 RESID 16 (G): C 173.459 173.459 173.698 -0.239 RESID 16 (G): CA 44.966 44.966 45.119 -0.153 RESID 16 (G): H 8.054 8.054 7.860 0.194 RESID 17 (Q): N 114.225 114.225 114.743 -0.518 RESID 17 (Q): HA 4.542 4.542 4.534 0.008 RESID 17 (Q): C 173.435 173.435 174.080 -0.645 RESID 17 (Q): CA 53.885 53.885 53.768 0.117 RESID 17 (Q): CB 33.085 33.085 30.649 2.436 RESID 18 (K): N 117.725 117.725 117.992 -0.267 RESID 18 (K): HA 3.990 3.990 4.367 -0.377 RESID 18 (K): C 175.880 175.880 175.780 0.100 RESID 18 (K): CA 58.852 58.852 57.128 1.724 RESID 18 (K): CB 32.822 32.822 33.029 -0.207 RESID 18 (K): H 8.398 8.398 8.591 -0.193 RESID 19 (S): N 111.541 111.541 114.257 -2.716 RESID 19 (S): HA 5.658 5.658 4.961 0.697 RESID 19 (S): C 173.294 173.294 173.210 0.084 RESID 19 (S): CA 56.604 56.604 57.422 -0.818 RESID 19 (S): CB 65.282 65.282 66.071 -0.789 RESID 19 (S): H 7.552 7.552 7.643 -0.091 RESID 20 (I): N 119.365 119.365 116.478 2.887 RESID 20 (I): HA 4.531 4.531 4.818 -0.287 RESID 20 (I): C 173.388 173.388 173.664 -0.276 RESID 20 (I): CA 59.497 59.497 59.518 -0.021 RESID 20 (I): CB 42.009 42.009 41.647 0.362 RESID 21 (Y): N 121.568 121.568 119.496 2.072 RESID 21 (Y): HA 5.524 5.524 5.569 -0.045 RESID 21 (Y): C 175.927 175.927 175.757 0.170 RESID 21 (Y): CA 57.257 57.257 57.325 -0.068 RESID 21 (Y): CB 39.701 39.701 40.045 -0.344 RESID 21 (Y): H 8.568 8.568 8.576 -0.008 RESID 22 (W): N 125.691 125.691 125.964 -0.273 RESID 22 (W): HA 5.251 5.251 4.966 0.285 RESID 22 (W): C 174.787 174.787 174.947 -0.160 RESID 22 (W): CA 54.465 54.465 56.365 -1.900 RESID 22 (W): CB 35.215 35.215 32.929 2.286 RESID 22 (W): H 9.178 9.178 9.089 0.089 RESID 23 (R): N 123.824 123.824 122.995 0.829 RESID 23 (R): HA 5.406 5.406 5.347 0.059 RESID 23 (R): C 175.927 175.927 174.682 1.245 RESID 23 (R): CA 55.263 55.263 55.577 -0.314 RESID 23 (R): CB 30.830 30.830 31.956 -1.126 RESID 24 (V): N 118.260 118.260 120.162 -1.902 RESID 24 (V): HA 4.718 4.718 4.782 -0.064 RESID 24 (V): C 174.411 174.411 174.288 0.123 RESID 24 (V): CA 58.453 58.453 58.844 -0.391 RESID 24 (V): CB 36.137 36.137 35.699 0.438 RESID 25 (D): N 121.307 121.307 119.155 2.152 RESID 25 (D): HA 4.714 4.714 4.508 0.206 RESID 25 (D): C 176.915 176.915 177.322 -0.407 RESID 25 (D): CA 55.263 55.263 55.255 0.008 RESID 25 (D): CB 41.924 41.924 42.192 -0.268 RESID 25 (D): H 8.344 8.344 8.536 -0.192 RESID 26 (D): N 118.495 118.495 122.010 -3.515 RESID 26 (D): HA 4.380 4.380 4.518 -0.138 RESID 26 (D): C 175.281 175.281 176.576 -1.295 RESID 26 (D): CA 55.516 55.516 56.240 -0.724 RESID 26 (D): CB 40.022 40.022 40.861 -0.840 RESID 26 (D): H 8.051 8.051 8.390 -0.339 RESID 27 (D): N 116.103 116.103 120.336 -4.233 RESID 27 (D): HA 4.742 4.742 4.651 0.091 RESID 27 (D): C 176.915 176.915 175.765 1.150 RESID 27 (D): CA 52.362 52.362 55.393 -3.031 RESID 27 (D): CB 40.072 40.072 41.404 -1.332 RESID 27 (D): H 7.938 7.938 8.178 -0.240 RESID 28 (A): N 124.052 124.052 122.255 1.797 RESID 28 (A): HA 4.417 4.417 4.292 0.125 RESID 28 (A): C 177.373 177.373 176.226 1.147 RESID 28 (A): CA 53.403 53.403 52.688 0.715 RESID 28 (A): CB 19.372 19.372 19.818 -0.446 RESID 28 (A): H 7.744 7.744 7.121 0.623 RESID 29 (T): N 110.406 110.406 109.632 0.774 RESID 29 (T): HA 4.930 4.930 4.434 0.496 RESID 29 (T): C 177.067 177.067 175.645 1.422 RESID 29 (T): CA 59.178 59.178 60.132 -0.954 RESID 29 (T): CB 73.462 73.462 71.583 1.879 RESID 30 (V): N 119.256 119.256 121.537 -2.281 RESID 30 (V): HA 3.444 3.444 3.654 -0.210 RESID 30 (V): C 177.185 177.185 177.880 -0.695 RESID 30 (V): CA 67.625 67.625 67.064 0.561 RESID 30 (V): CB 32.074 32.074 31.408 0.666 RESID 31 (G): N 107.468 107.468 105.878 1.590 RESID 31 (G): C 175.422 175.422 175.308 0.114 RESID 31 (G): CA 48.664 48.664 46.966 1.698 RESID 31 (G): H 9.272 9.272 8.292 0.980 RESID 32 (D): N 120.430 120.430 121.841 -1.411 RESID 32 (D): HA 4.413 4.413 4.443 -0.030 RESID 32 (D): C 179.301 179.301 178.161 1.140 RESID 32 (D): CA 57.692 57.692 56.798 0.894 RESID 32 (D): CB 41.204 41.204 40.871 0.333 RESID 32 (D): H 7.459 7.459 7.839 -0.380 RESID 33 (V): N 121.415 121.415 120.348 1.067 RESID 33 (V): HA 3.774 3.774 3.763 0.011 RESID 33 (V): C 178.067 178.067 177.913 0.154 RESID 33 (V): CA 66.792 66.792 66.942 -0.149 RESID 33 (V): CB 31.618 31.618 31.787 -0.169 RESID 34 (L): N 118.789 118.789 117.486 1.303 RESID 34 (L): HA 3.990 3.990 3.962 0.028 RESID 34 (L): C 178.878 178.878 178.610 0.268 RESID 34 (L): CA 58.381 58.381 58.129 0.252 RESID 34 (L): CB 40.896 40.896 40.580 0.316 RESID 35 (R): N 118.530 118.530 120.610 -2.080 RESID 35 (R): HA 3.863 3.863 3.992 -0.129 RESID 35 (R): C 180.276 180.276 178.618 1.658 RESID 35 (R): CA 60.258 60.258 58.306 1.952 RESID 35 (R): CB 30.798 30.798 29.474 1.324 RESID 36 (S): N 117.304 117.304 115.443 1.861 RESID 36 (S): HA 4.392 4.392 4.416 -0.024 RESID 36 (S): C 177.009 177.009 176.648 0.361 RESID 36 (S): CA 62.477 62.477 61.947 0.531 RESID 36 (S): CB 63.051 63.051 63.418 -0.367 RESID 36 (S): H 8.312 8.312 7.871 0.441 RESID 37 (L): N 124.397 124.397 122.102 2.295 RESID 37 (L): HA 4.226 4.226 4.103 0.123 RESID 37 (L): C 178.642 178.642 178.634 0.008 RESID 37 (L): CA 58.453 58.453 57.865 0.588 RESID 37 (L): CB 42.606 42.606 41.149 1.457 RESID 38 (E): N 116.114 116.114 117.833 -1.719 RESID 38 (E): HA 3.721 3.721 4.374 -0.653 RESID 38 (E): C 176.950 176.950 177.949 -0.999 RESID 38 (E): CA 61.020 61.020 58.542 2.478 RESID 38 (E): CB 29.735 29.735 29.002 0.734 RESID 38 (E): H 7.766 7.766 7.703 0.063 RESID 39 (A): N 117.203 117.203 121.280 -4.077 RESID 39 (A): HA 4.217 4.217 4.192 0.025 RESID 39 (A): C 178.901 178.901 179.235 -0.334 RESID 39 (A): CA 53.403 53.403 54.350 -0.947 RESID 39 (A): CB 18.828 18.828 18.511 0.317 RESID 39 (A): H 7.402 7.402 7.766 -0.364 RESID 40 (E): N 117.510 117.510 117.461 0.049 RESID 40 (E): HA 4.124 4.124 4.305 -0.181 RESID 40 (E): C 176.386 176.386 177.048 -0.662 RESID 40 (E): CA 57.402 57.402 57.376 0.026 RESID 40 (E): CB 31.003 31.003 30.925 0.078 RESID 40 (E): H 7.897 7.897 7.822 0.075 RESID 41 (Y): N 116.741 116.741 119.961 -3.220 RESID 41 (Y): HA 4.645 4.645 4.494 0.151 RESID 41 (Y): C 175.457 175.457 176.376 -0.919 RESID 41 (Y): CA 56.423 56.423 58.174 -1.751 RESID 41 (Y): CB 38.479 38.479 38.153 0.326 RESID 41 (Y): H 7.835 7.835 8.408 -0.573 RESID 42 (D): N 126.302 126.302 126.758 -0.456 RESID 42 (D): HA 4.417 4.417 4.438 -0.021 RESID 42 (D): C 179.254 179.254 178.124 1.130 RESID 42 (D): CA 57.366 57.366 56.709 0.657 RESID 42 (D): CB 40.246 40.246 41.130 -0.884 RESID 42 (D): H 8.762 8.762 8.770 -0.008 RESID 43 (G): N 104.595 104.595 107.226 -2.631 RESID 43 (G): C 173.988 173.988 175.014 -1.026 RESID 43 (G): CA 46.163 46.163 46.242 -0.079 RESID 43 (G): H 9.069 9.069 8.733 0.336 RESID 44 (L): N 115.649 115.649 119.983 -4.334 RESID 44 (L): HA 4.322 4.322 4.343 -0.021 RESID 44 (L): C 176.456 176.456 175.963 0.493 RESID 44 (L): CA 53.890 53.890 53.003 0.887 RESID 44 (L): CB 41.668 41.668 42.014 -0.346 RESID 45 (A): N 124.270 124.270 121.800 2.470 RESID 45 (A): HA 3.929 3.929 4.102 -0.173 RESID 45 (A): C 179.042 179.042 178.360 0.682 RESID 45 (A): CA 54.418 54.418 53.176 1.242 RESID 45 (A): CB 17.958 17.958 18.608 -0.650 RESID 45 (A): H 7.330 7.330 7.151 0.179 RESID 46 (G): N 111.754 111.754 114.124 -2.370 RESID 46 (G): C 174.446 174.446 175.335 -0.889 RESID 46 (G): CA 46.018 46.018 46.445 -0.427 RESID 46 (G): H 8.393 8.393 8.665 -0.272 RESID 47 (R): N 116.125 116.125 119.023 -2.898 RESID 47 (R): HA 4.470 4.470 4.473 -0.003 RESID 47 (R): C 175.398 175.398 175.876 -0.478 RESID 47 (R): CA 56.061 56.061 57.395 -1.333 RESID 47 (R): CB 31.618 31.618 30.495 1.123 RESID 48 (L): N 117.031 117.031 113.572 3.459 RESID 48 (L): HA 4.694 4.694 4.839 -0.145 RESID 48 (L): C 176.491 176.491 174.769 1.722 RESID 48 (L): CA 56.051 56.051 54.446 1.605 RESID 48 (L): CB 43.263 43.263 43.026 0.237 RESID 49 (I): N 118.516 118.516 118.664 -0.148 RESID 49 (I): HA 4.694 4.694 4.813 -0.119 RESID 49 (I): C 176.092 176.092 173.670 2.422 RESID 49 (I): CA 59.214 59.214 60.124 -0.910 RESID 49 (I): CB 41.469 41.469 41.742 -0.273 RESID 50 (E): N 127.173 127.173 125.024 2.149 RESID 50 (E): HA 4.498 4.498 4.651 -0.153 RESID 50 (E): C 175.116 175.116 175.380 -0.264 RESID 50 (E): CA 56.169 56.169 55.498 0.671 RESID 50 (E): CB 34.051 34.051 33.451 0.600 RESID 50 (E): H 9.208 9.208 8.798 0.410 RESID 51 (D): N 129.393 129.393 125.927 3.466 RESID 51 (D): HA 4.294 4.294 4.379 -0.085 RESID 51 (D): C 175.986 175.986 175.734 0.252 RESID 51 (D): CA 55.480 55.480 55.125 0.355 RESID 51 (D): CB 39.612 39.612 40.180 -0.568 RESID 51 (D): H 9.539 9.539 8.932 0.607 RESID 52 (G): N 102.951 102.951 104.278 -1.327 RESID 52 (G): C 172.377 172.377 174.154 -1.777 RESID 52 (G): CA 45.800 45.800 45.129 0.671 RESID 52 (G): H 8.255 8.255 8.354 -0.099 RESID 53 (E): N 119.826 119.826 119.455 0.371 RESID 53 (E): HA 4.791 4.791 4.745 0.046 RESID 53 (E): C 174.634 174.634 177.339 -2.705 RESID 53 (E): CA 53.522 53.522 54.962 -1.440 RESID 53 (E): CB 33.433 33.433 31.452 1.981 RESID 53 (E): H 7.542 7.542 7.697 -0.155 RESID 54 (V): N 122.950 122.950 113.347 9.603 RESID 54 (V): HA 3.827 3.827 3.945 -0.118 RESID 54 (V): C 177.173 177.173 175.937 1.236 RESID 54 (V): CA 64.435 64.435 64.860 -0.425 RESID 54 (V): CB 31.344 31.344 32.069 -0.725 RESID 55 (K): N 101.377 101.377 115.194 -13.817 RESID 55 (K): HA 4.108 4.108 4.433 -0.325 RESID 55 (K): C 173.830 173.830 173.884 -0.054 RESID 55 (K): CA 55.180 55.180 55.697 -0.517 RESID 55 (K): CB 33.343 33.343 33.028 0.315 RESID 55 (K): H 8.510 8.510 7.911 0.599 RESID 56 (P): HA 4.061 4.061 4.489 -0.428 RESID 56 (P): C 176.656 176.656 176.655 0.001 RESID 56 (P): CA 64.652 64.652 64.301 0.351 RESID 56 (P): CB 31.622 31.622 31.877 -0.255 RESID 57 (H): N 113.983 113.983 114.854 -0.871 RESID 57 (H): HA 4.136 4.136 4.122 0.014 RESID 57 (H): C 174.364 174.364 174.638 -0.274 RESID 57 (H): CA 58.321 58.321 56.992 1.329 RESID 57 (H): CB 27.884 27.884 28.894 -1.010 RESID 57 (H): H 8.291 8.291 8.585 -0.294 RESID 58 (V): N 122.302 122.302 121.540 0.762 RESID 58 (V): HA 4.132 4.132 4.047 0.085 RESID 58 (V): C 175.351 175.351 174.778 0.573 RESID 58 (V): CA 63.383 63.383 62.452 0.931 RESID 58 (V): CB 31.882 31.882 32.466 -0.584 RESID 59 (N): N 126.310 126.310 128.730 -2.420 RESID 59 (N): HA 5.190 5.190 4.698 0.492 RESID 59 (N): C 173.588 173.588 173.886 -0.298 RESID 59 (N): CA 51.879 51.879 52.818 -0.939 RESID 59 (N): CB 40.784 40.784 38.058 2.726 RESID 60 (V): N 124.311 124.311 119.038 5.273 RESID 60 (V): HA 5.247 5.247 4.790 0.457 RESID 60 (V): C 174.893 174.893 174.283 0.610 RESID 60 (V): CA 60.701 60.701 60.445 0.256 RESID 60 (V): CB 33.570 33.570 33.976 -0.406 RESID 61 (L): N 126.125 126.125 125.550 0.575 RESID 61 (L): HA 5.247 5.247 5.070 0.177 RESID 61 (L): C 175.868 175.868 176.108 -0.240 RESID 61 (L): CA 52.906 52.906 53.504 -0.598 RESID 61 (L): CB 44.458 44.458 45.759 -1.301 RESID 62 (K): N 121.151 121.151 120.682 0.469 RESID 62 (K): HA 4.877 4.877 4.534 0.343 RESID 62 (K): C 176.139 176.139 176.002 0.137 RESID 62 (K): CA 54.719 54.719 56.038 -1.319 RESID 62 (K): CB 34.653 34.653 33.839 0.814 RESID 62 (K): H 9.120 9.120 8.546 0.574 RESID 63 (N): N 128.748 128.748 127.358 1.390 RESID 63 (N): HA 4.494 4.494 4.426 0.068 RESID 63 (N): C 175.492 175.492 175.543 -0.051 RESID 63 (N): CA 54.501 54.501 54.518 -0.017 RESID 63 (N): CB 37.234 37.234 37.538 -0.304 RESID 64 (G): N 101.502 101.502 104.353 -2.851 RESID 64 (G): C 173.106 173.106 173.255 -0.149 RESID 64 (G): CA 45.764 45.764 45.267 0.497 RESID 64 (G): H 8.052 8.052 8.598 -0.546 RESID 65 (R): N 121.729 121.729 121.018 0.711 RESID 65 (R): HA 4.689 4.689 4.571 0.118 RESID 65 (R): C 175.328 175.328 174.906 0.422 RESID 65 (R): CA 54.211 54.211 54.063 0.148 RESID 65 (R): CB 32.167 32.167 32.562 -0.395 RESID 66 (E): N 127.198 127.198 128.117 -0.919 RESID 66 (E): HA 4.409 4.409 4.383 0.026 RESID 66 (E): C 179.312 179.312 177.356 1.956 RESID 66 (E): CA 57.945 57.945 56.370 1.575 RESID 66 (E): CB 29.977 29.977 30.024 -0.047 RESID 66 (E): H 9.505 9.505 9.003 0.502 RESID 67 (V): N 117.696 117.696 125.117 -7.421 RESID 67 (V): HA 4.095 4.095 4.012 0.083 RESID 67 (V): C 179.019 179.019 176.943 2.076 RESID 67 (V): CA 65.160 65.160 64.386 0.774 RESID 67 (V): CB 31.047 31.047 31.105 -0.058 RESID 68 (V): N 121.124 121.124 116.820 4.304 RESID 68 (V): HA 4.014 4.014 3.783 0.231 RESID 68 (V): C 176.104 176.104 175.972 0.132 RESID 68 (V): CA 64.067 64.067 64.422 -0.355 RESID 68 (V): CB 30.867 30.867 30.598 0.270 RESID 69 (H): N 117.992 117.992 116.892 1.100 RESID 69 (H): HA 4.897 4.897 4.692 0.205 RESID 69 (H): C 175.034 175.034 175.072 -0.038 RESID 69 (H): CA 55.734 55.734 57.150 -1.416 RESID 69 (H): CB 30.639 30.639 30.166 0.473 RESID 69 (H): H 7.347 7.347 7.582 -0.235 RESID 70 (L): N 123.360 123.360 114.823 8.537 RESID 70 (L): HA 4.742 4.742 4.627 0.115 RESID 70 (L): C 175.116 175.116 175.300 -0.184 RESID 70 (L): CA 53.631 53.631 53.299 0.332 RESID 70 (L): CB 39.893 39.893 43.050 -3.158 RESID 71 (D): N 120.898 120.898 122.084 -1.186 RESID 71 (D): HA 5.231 5.231 4.538 0.693 RESID 71 (D): C 176.809 176.809 176.225 0.584 RESID 71 (D): CA 53.051 53.051 56.054 -3.003 RESID 71 (D): CB 42.738 42.738 40.729 2.009 RESID 71 (D): H 7.776 7.776 8.414 -0.638 RESID 72 (G): N 107.726 107.726 111.276 -3.550 RESID 72 (G): C 178.008 178.008 175.483 2.525 RESID 72 (G): CA 46.547 46.547 46.499 0.048 RESID 72 (G): H 8.044 8.044 8.447 -0.403 RESID 73 (M): N 126.964 126.964 118.525 8.439 RESID 73 (M): HA 3.943 3.943 4.569 -0.626 RESID 73 (M): C 176.538 176.538 175.511 1.027 RESID 73 (M): CA 57.148 57.148 55.992 1.156 RESID 73 (M): CB 33.100 33.100 32.622 0.478 RESID 73 (M): H 9.771 9.771 7.819 1.952 RESID 74 (A): N 118.820 118.820 118.338 0.482 RESID 74 (A): HA 4.433 4.433 4.696 -0.263 RESID 74 (A): C 176.198 176.198 176.902 -0.704 RESID 74 (A): CA 51.906 51.906 51.601 0.305 RESID 74 (A): CB 18.429 18.429 18.091 0.338 RESID 74 (A): H 7.615 7.615 7.723 -0.108 RESID 75 (T): N 116.102 116.102 114.318 1.784 RESID 75 (T): HA 3.924 3.924 4.221 -0.297 RESID 75 (T): C 172.789 172.789 174.691 -1.902 RESID 75 (T): CA 65.591 65.591 63.816 1.775 RESID 75 (T): CB 69.653 69.653 69.300 0.353 RESID 76 (A): N 100.620 100.620 121.919 -21.299 RESID 76 (A): HA 4.230 4.230 4.420 -0.190 RESID 76 (A): C 176.221 176.221 176.210 0.011 RESID 76 (A): CA 52.133 52.133 51.690 0.443 RESID 76 (A): CB 19.946 19.946 19.066 0.880 RESID 76 (A): H 8.659 8.659 8.032 0.627 RESID 77 (L): N 120.277 120.277 120.540 -0.263 RESID 77 (L): HA 4.624 4.624 4.420 0.204 RESID 77 (L): C 173.435 173.435 175.252 -1.817 RESID 77 (L): CA 53.403 53.403 55.163 -1.760 RESID 77 (L): CB 46.685 46.685 42.822 3.863 RESID 78 (D): N 120.357 120.357 120.565 -0.208 RESID 78 (D): HA 5.043 5.043 4.754 0.289 RESID 78 (D): C 174.634 174.634 174.428 0.206 RESID 78 (D): CA 52.979 52.979 53.164 -0.185 RESID 78 (D): CB 45.522 45.522 43.984 1.538 RESID 78 (D): H 8.944 8.944 8.362 0.582 RESID 79 (D): N 116.839 116.839 118.180 -1.341 RESID 79 (D): HA 4.323 4.323 4.577 -0.254 RESID 79 (D): C 177.655 177.655 177.096 0.559 RESID 79 (D): CA 56.459 56.459 54.775 1.684 RESID 79 (D): CB 42.309 42.309 41.287 1.022 RESID 79 (D): H 8.285 8.285 8.503 -0.218 RESID 80 (G): N 115.504 115.504 110.783 4.721 RESID 80 (G): C 174.893 174.893 174.485 0.408 RESID 80 (G): CA 45.111 45.111 45.922 -0.811 RESID 80 (G): H 9.336 9.336 8.579 0.757 RESID 81 (D): N 122.009 122.009 120.003 2.006 RESID 81 (D): HA 4.840 4.840 4.623 0.217 RESID 81 (D): C 174.082 174.082 174.764 -0.682 RESID 81 (D): CA 55.734 55.734 54.121 1.613 RESID 81 (D): CB 42.288 42.288 42.660 -0.372 RESID 81 (D): H 8.211 8.211 7.720 0.491 RESID 82 (A): N 119.417 119.417 123.943 -4.526 RESID 82 (A): HA 5.756 5.756 4.976 0.780 RESID 82 (A): C 177.890 177.890 176.842 1.048 RESID 82 (A): CA 49.353 49.353 50.976 -1.623 RESID 82 (A): CB 20.604 20.604 20.142 0.462 RESID 82 (A): H 8.381 8.381 8.523 -0.142 RESID 83 (V): N 127.546 127.546 124.999 2.547 RESID 83 (V): HA 5.182 5.182 4.162 1.020 RESID 83 (V): C 174.987 174.987 175.324 -0.337 RESID 83 (V): CA 60.084 60.084 62.182 -2.098 RESID 83 (V): CB 33.574 33.574 33.002 0.573 RESID 84 (S): N 121.871 121.871 121.730 0.141 RESID 84 (S): HA 5.373 5.373 5.381 -0.008 RESID 84 (S): C 173.165 173.165 173.435 -0.270 RESID 84 (S): CA 56.967 56.967 56.751 0.216 RESID 84 (S): CB 65.083 65.083 66.138 -1.056 RESID 84 (S): H 8.877 8.877 7.990 0.887 RESID 85 (V): N 122.351 122.351 116.166 6.185 RESID 85 (V): HA 4.844 4.844 4.982 -0.138 RESID 85 (V): C 173.953 173.953 173.472 0.481 RESID 85 (V): CA 61.897 61.897 61.066 0.832 RESID 85 (V): CB 33.433 33.433 34.925 -1.492 RESID 86 (F): N 124.445 124.445 121.693 2.752 RESID 86 (F): HA 5.227 5.227 5.074 0.153 RESID 86 (F): C 173.500 173.500 173.377 0.123 RESID 86 (F): CA 54.164 54.164 54.632 -0.468 RESID 86 (F): CB 40.707 40.707 42.263 -1.556 RESID 86 (F): H 9.174 9.174 8.883 0.291 RESID 87 (P): HA 4.424 4.424 3.575 0.849 RESID 87 (P): CA 61.528 61.528 61.218 0.310 RESID 87 (P): CB 29.027 29.027 30.709 -1.682 RESID 88 (P): HA 4.533 4.533 4.707 -0.174 RESID 88 (P): C 177.397 177.397 177.820 -0.423 RESID 88 (P): CA 62.767 62.767 62.254 0.513 RESID 88 (P): CB 32.024 32.024 32.397 -0.373 RESID 89 (V): N 122.083 122.083 118.301 3.782 RESID 89 (V): HA 4.002 4.002 4.335 -0.333 RESID 89 (V): C 176.198 176.198 175.383 0.815 RESID 89 (V): CA 62.544 62.544 60.329 2.215 RESID 89 (V): CB 32.544 32.544 30.222 2.322 RESID 90 (A): N 127.234 127.234 124.232 3.002 RESID 90 (A): HA 4.331 4.331 4.168 0.163 RESID 90 (A): C 177.878 177.878 177.163 0.715 RESID 90 (A): CA 52.508 52.508 52.456 0.051 RESID 90 (A): CB 19.263 19.263 17.387 1.876 RESID 90 (A): H 8.332 8.332 7.580 0.752 RESID 91 (G): N 109.104 109.104 110.655 -1.551 RESID 91 (G): C 173.694 173.694 173.764 -0.070 RESID 91 (G): CA 45.220 45.220 45.049 0.171 RESID 91 (G): H 8.267 8.267 8.053 0.214 N HA C CA CB H RESID -10 (R): 0.704 0.735 1.081 0.153 2.287 ----- RESID -9 (D): 5.577 -0.039 -0.263 0.543 -0.431 0.395 RESID -8 (Y): 4.390 0.339 -0.018 -1.311 2.913 -0.104 RESID -7 (K): 5.596 -0.155 -0.238 -0.112 -1.691 0.318 RESID -6 (D): 1.784 ----- ----- ----- ----- 0.212 RESID -3 (D): ----- -0.213 0.730 -0.798 0.021 ----- RESID -2 (K): -2.779 -0.060 0.514 -0.068 -0.167 -0.499 RESID -1 (G): 2.173 ----- -0.030 -0.462 ----- 0.193 RESID 0 (V): -0.617 0.596 -0.899 -0.933 2.337 0.816 RESID 1 (M): 2.151 -0.080 -2.107 -0.839 -0.959 0.479 RESID 2 (E): -1.767 0.170 -0.717 -0.749 1.953 0.521 RESID 3 (L): 0.817 0.041 0.516 -0.902 0.330 ----- RESID 4 (E): -1.557 0.006 -1.360 -0.145 1.171 -0.324 RESID 5 (L): 0.436 0.372 -1.434 -1.011 0.922 ----- RESID 6 (R): -2.966 0.418 -0.244 -0.547 2.077 ----- RESID 7 (F): -4.242 0.280 0.778 0.210 1.800 0.230 RESID 8 (F): -2.963 -0.087 -1.534 0.446 2.400 -1.156 RESID 9 (A): ----- 0.086 ----- -1.161 0.272 ----- RESID 10 (T): ----- -0.168 0.293 -1.083 0.019 ----- RESID 11 (F): -2.089 0.405 -0.070 -2.301 -0.884 -0.336 RESID 12 (R): 1.635 -0.345 0.518 -1.174 -0.974 ----- RESID 13 (E): 0.138 -0.256 -0.620 0.128 0.653 -0.473 RESID 14 (V): -3.046 -0.115 -0.194 -0.097 0.937 ----- RESID 15 (V): -0.106 -0.292 0.279 1.182 0.344 ----- RESID 16 (G): -0.578 ----- -0.239 -0.153 ----- 0.194 RESID 17 (Q): -0.518 0.008 -0.645 0.117 2.436 ----- RESID 18 (K): -0.267 -0.377 0.100 1.724 -0.207 -0.193 RESID 19 (S): -2.716 0.697 0.084 -0.818 -0.789 -0.091 RESID 20 (I): 2.887 -0.287 -0.276 -0.021 0.362 ----- RESID 21 (Y): 2.072 -0.045 0.170 -0.068 -0.344 -0.008 RESID 22 (W): -0.273 0.285 -0.160 -1.900 2.286 0.089 RESID 23 (R): 0.829 0.059 1.245 -0.314 -1.126 ----- RESID 24 (V): -1.902 -0.064 0.123 -0.391 0.438 ----- RESID 25 (D): 2.152 0.206 -0.407 0.008 -0.268 -0.192 RESID 26 (D): -3.515 -0.138 -1.295 -0.724 -0.840 -0.339 RESID 27 (D): -4.233 0.091 1.150 -3.031 -1.332 -0.240 RESID 28 (A): 1.797 0.125 1.147 0.715 -0.446 0.623 RESID 29 (T): 0.774 0.496 1.422 -0.954 1.879 ----- RESID 30 (V): -2.281 -0.210 -0.695 0.561 0.666 ----- RESID 31 (G): 1.590 ----- 0.114 1.698 ----- 0.980 RESID 32 (D): -1.411 -0.030 1.140 0.894 0.333 -0.380 RESID 33 (V): 1.067 0.011 0.154 -0.149 -0.169 ----- RESID 34 (L): 1.303 0.028 0.268 0.252 0.316 ----- RESID 35 (R): -2.080 -0.129 1.658 1.952 1.324 ----- RESID 36 (S): 1.861 -0.024 0.361 0.531 -0.367 0.441 RESID 37 (L): 2.295 0.123 0.008 0.588 1.457 ----- RESID 38 (E): -1.719 -0.653 -0.999 2.478 0.734 0.063 RESID 39 (A): -4.077 0.025 -0.334 -0.947 0.317 -0.364 RESID 40 (E): 0.049 -0.181 -0.662 0.026 0.078 0.075 RESID 41 (Y): -3.220 0.151 -0.919 -1.751 0.326 -0.573 RESID 42 (D): -0.456 -0.021 1.130 0.657 -0.884 -0.008 RESID 43 (G): -2.631 ----- -1.026 -0.079 ----- 0.336 RESID 44 (L): -4.334 -0.021 0.493 0.887 -0.346 ----- RESID 45 (A): 2.470 -0.173 0.682 1.242 -0.650 0.179 RESID 46 (G): -2.370 ----- -0.889 -0.427 ----- -0.272 RESID 47 (R): -2.898 -0.003 -0.478 -1.333 1.123 ----- RESID 48 (L): 3.459 -0.145 1.722 1.605 0.237 ----- RESID 49 (I): -0.148 -0.119 2.422 -0.910 -0.273 ----- RESID 50 (E): 2.149 -0.153 -0.264 0.671 0.600 0.410 RESID 51 (D): 3.466 -0.085 0.252 0.355 -0.568 0.607 RESID 52 (G): -1.327 ----- -1.777 0.671 ----- -0.099 RESID 53 (E): 0.371 0.046 -2.705 -1.440 1.981 -0.155 RESID 54 (V): 9.603 -0.118 1.236 -0.425 -0.725 ----- RESID 55 (K): -13.817 -0.325 -0.054 -0.517 0.315 0.599 RESID 56 (P): ----- -0.428 0.001 0.351 -0.255 ----- RESID 57 (H): -0.871 0.014 -0.274 1.329 -1.010 -0.294 RESID 58 (V): 0.762 0.085 0.573 0.931 -0.584 ----- RESID 59 (N): -2.420 0.492 -0.298 -0.939 2.726 ----- RESID 60 (V): 5.273 0.457 0.610 0.256 -0.406 ----- RESID 61 (L): 0.575 0.177 -0.240 -0.598 -1.301 ----- RESID 62 (K): 0.469 0.343 0.137 -1.319 0.814 0.574 RESID 63 (N): 1.390 0.068 -0.051 -0.017 -0.304 ----- RESID 64 (G): -2.851 ----- -0.149 0.497 ----- -0.546 RESID 65 (R): 0.711 0.118 0.422 0.148 -0.395 ----- RESID 66 (E): -0.919 0.026 1.956 1.575 -0.047 0.502 RESID 67 (V): -7.421 0.083 2.076 0.774 -0.058 ----- RESID 68 (V): 4.304 0.231 0.132 -0.355 0.270 ----- RESID 69 (H): 1.100 0.205 -0.038 -1.416 0.473 -0.235 RESID 70 (L): 8.537 0.115 -0.184 0.332 -3.158 ----- RESID 71 (D): -1.186 0.693 0.584 -3.003 2.009 -0.638 RESID 72 (G): -3.550 ----- 2.525 0.048 ----- -0.403 RESID 73 (M): 8.439 -0.626 1.027 1.156 0.478 1.952 RESID 74 (A): 0.482 -0.263 -0.704 0.305 0.338 -0.108 RESID 75 (T): 1.784 -0.297 -1.902 1.775 0.353 ----- RESID 76 (A): -21.299 -0.190 0.011 0.443 0.880 0.627 RESID 77 (L): -0.263 0.204 -1.817 -1.760 3.863 ----- RESID 78 (D): -0.208 0.289 0.206 -0.185 1.538 0.582 RESID 79 (D): -1.341 -0.254 0.559 1.684 1.022 -0.218 RESID 80 (G): 4.721 ----- 0.408 -0.811 ----- 0.757 RESID 81 (D): 2.006 0.217 -0.682 1.613 -0.372 0.491 RESID 82 (A): -4.526 0.780 1.048 -1.623 0.462 -0.142 RESID 83 (V): 2.547 1.020 -0.337 -2.098 0.573 ----- RESID 84 (S): 0.141 -0.008 -0.270 0.216 -1.056 0.887 RESID 85 (V): 6.185 -0.138 0.481 0.832 -1.492 ----- RESID 86 (F): 2.752 0.153 0.123 -0.468 -1.556 0.291 RESID 87 (P): ----- 0.849 ----- 0.310 -1.682 ----- RESID 88 (P): ----- -0.174 -0.423 0.513 -0.373 ----- RESID 89 (V): 3.782 -0.333 0.815 2.215 2.322 ----- RESID 90 (A): 3.002 0.163 0.715 0.051 1.876 0.752 RESID 91 (G): -1.551 ----- -0.070 0.171 ----- 0.214 DATA CS_STAT_INFO N RMS: 4.000 ppm Count: 94 Average Difference: 0.029 +/- 4.021 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 110 Average Difference: -0.085 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 98 Average Difference: -0.052 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 100 Average Difference: 0.069 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 89 Average Difference: -0.328 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 94 Average Difference: -0.362 +/- 0.651 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 172.817 1.347 RESID -11 (G): CA 45.228 45.228 44.799 0.429 RESID -10 (R): N 120.532 120.532 118.026 2.506 RESID -10 (R): HA 4.299 4.299 3.896 0.403 RESID -10 (R): C 175.927 175.927 174.431 1.496 RESID -10 (R): CA 56.069 56.069 56.628 -0.559 RESID -10 (R): CB 30.844 30.844 29.977 0.867 RESID -9 (D): N 121.418 121.418 122.789 -1.371 RESID -9 (D): HA 4.572 4.572 4.673 -0.101 RESID -9 (D): C 175.763 175.763 175.896 -0.133 RESID -9 (D): CA 54.247 54.247 53.554 0.693 RESID -9 (D): CB 41.136 41.136 42.282 -1.146 RESID -9 (D): H 8.390 8.390 8.426 -0.036 RESID -8 (Y): N 120.455 120.455 124.380 -3.925 RESID -8 (Y): HA 4.510 4.510 4.502 0.008 RESID -8 (Y): C 175.528 175.528 175.141 0.387 RESID -8 (Y): CA 57.982 57.982 56.924 1.058 RESID -8 (Y): CB 38.757 38.757 36.243 2.514 RESID -8 (Y): H 8.019 8.019 8.395 -0.376 RESID -7 (K): N 123.104 123.104 119.262 3.842 RESID -7 (K): HA 4.266 4.266 4.626 -0.360 RESID -7 (K): C 176.021 176.021 174.537 1.484 RESID -7 (K): CA 56.096 56.096 54.262 1.834 RESID -7 (K): CB 33.332 33.332 34.841 -1.509 RESID -7 (K): H 8.163 8.163 7.909 0.254 RESID -6 (D): N 121.396 121.396 120.633 0.763 RESID -6 (D): H 8.237 8.237 8.499 -0.262 RESID -3 (D): HA 4.237 4.237 4.766 -0.529 RESID -3 (D): C 176.256 176.256 175.337 0.919 RESID -3 (D): CA 54.309 54.309 53.565 0.744 RESID -3 (D): CB 41.158 41.158 42.192 -1.034 RESID -2 (K): N 121.971 121.971 123.438 -1.467 RESID -2 (K): HA 4.278 4.278 4.444 -0.167 RESID -2 (K): C 177.138 177.138 176.251 0.887 RESID -2 (K): CA 56.568 56.568 57.007 -0.439 RESID -2 (K): CB 33.057 33.057 33.568 -0.511 RESID -2 (K): H 8.011 8.011 8.570 -0.559 RESID -1 (G): N 111.332 111.332 109.483 1.849 RESID -1 (G): C 174.094 174.094 173.591 0.503 RESID -1 (G): CA 45.474 45.474 45.817 -0.343 RESID -1 (G): H 8.542 8.542 8.739 -0.197 RESID 0 (V): N 110.402 110.402 109.739 0.663 RESID 0 (V): HA 5.138 5.138 5.147 -0.009 RESID 0 (V): C 173.353 173.353 173.783 -0.430 RESID 0 (V): CA 60.193 60.193 59.074 1.119 RESID 0 (V): CB 72.951 72.951 71.631 1.320 RESID 0 (V): H 8.331 8.331 7.395 0.936 RESID 1 (M): N 118.897 118.897 120.625 -1.728 RESID 1 (M): HA 4.813 4.813 4.894 -0.081 RESID 1 (M): C 172.295 172.295 175.063 -2.768 RESID 1 (M): CA 54.284 54.284 54.557 -0.273 RESID 1 (M): CB 35.591 35.591 35.322 0.269 RESID 1 (M): H 9.373 9.373 8.960 0.413 RESID 2 (E): N 122.636 122.636 125.084 -2.448 RESID 2 (E): HA 5.256 5.256 5.291 -0.035 RESID 2 (E): C 174.822 174.822 175.349 -0.527 RESID 2 (E): CA 55.480 55.480 55.265 0.215 RESID 2 (E): CB 32.756 32.756 31.359 1.397 RESID 2 (E): H 9.237 9.237 8.736 0.501 RESID 3 (L): N 125.615 125.615 125.667 -0.052 RESID 3 (L): HA 5.114 5.114 4.917 0.197 RESID 3 (L): C 175.434 175.434 175.293 0.141 RESID 3 (L): CA 52.689 52.689 53.914 -1.225 RESID 3 (L): CB 46.507 46.507 45.730 0.777 RESID 4 (E): N 122.713 122.713 123.109 -0.396 RESID 4 (E): HA 4.459 4.459 4.708 -0.249 RESID 4 (E): C 173.953 173.953 175.604 -1.651 RESID 4 (E): CA 54.465 54.465 54.709 -0.244 RESID 4 (E): CB 31.480 31.480 30.254 1.226 RESID 4 (E): H 8.428 8.428 8.355 0.073 RESID 5 (L): N 128.582 128.582 128.426 0.156 RESID 5 (L): HA 5.000 5.000 4.571 0.429 RESID 5 (L): C 174.869 174.869 176.295 -1.426 RESID 5 (L): CA 52.387 52.387 53.257 -0.870 RESID 5 (L): CB 42.675 42.675 41.424 1.251 RESID 6 (R): N 120.502 120.502 123.431 -2.929 RESID 6 (R): HA 4.909 4.909 4.354 0.555 RESID 6 (R): C 174.094 174.094 174.376 -0.282 RESID 6 (R): CA 53.958 53.958 54.663 -0.705 RESID 6 (R): CB 33.054 33.054 30.487 2.567 RESID 7 (F): N 118.205 118.205 122.276 -4.071 RESID 7 (F): HA 4.931 4.931 4.364 0.567 RESID 7 (F): C 175.175 175.175 174.273 0.902 RESID 7 (F): CA 57.185 57.185 56.977 0.208 RESID 7 (F): CB 42.438 42.438 40.878 1.560 RESID 7 (F): H 8.097 8.097 7.721 0.376 RESID 8 (F): N 117.421 117.421 120.510 -3.089 RESID 8 (F): HA 4.515 4.515 4.653 -0.138 RESID 8 (F): C 174.270 174.270 175.839 -1.569 RESID 8 (F): CA 57.211 57.211 56.710 0.501 RESID 8 (F): CB 43.500 43.500 41.040 2.460 RESID 8 (F): H 6.785 6.785 7.919 -1.134 RESID 9 (A): HA 4.049 4.049 4.012 0.037 RESID 9 (A): CA 53.403 53.403 54.266 -0.863 RESID 9 (A): CB 17.855 17.855 17.320 0.535 RESID 10 (T): HA 4.049 4.049 4.119 -0.070 RESID 10 (T): C 176.821 176.821 176.805 0.016 RESID 10 (T): CA 65.403 65.403 66.161 -0.758 RESID 10 (T): CB 68.798 68.798 68.790 0.008 RESID 11 (F): N 116.872 116.872 118.698 -1.826 RESID 11 (F): HA 4.681 4.681 4.327 0.354 RESID 11 (F): C 177.350 177.350 177.423 -0.073 RESID 11 (F): CA 56.351 56.351 58.364 -2.013 RESID 11 (F): CB 36.644 36.644 37.623 -0.979 RESID 11 (F): H 7.454 7.454 7.903 -0.449 RESID 12 (R): N 121.435 121.435 119.901 1.534 RESID 12 (R): HA 3.647 3.647 4.133 -0.486 RESID 12 (R): C 178.114 178.114 177.702 0.412 RESID 12 (R): CA 58.634 58.634 59.780 -1.146 RESID 12 (R): CB 29.291 29.291 30.254 -0.963 RESID 13 (E): N 118.241 118.241 117.247 0.994 RESID 13 (E): HA 3.910 3.910 4.176 -0.266 RESID 13 (E): C 178.360 178.360 178.217 0.143 RESID 13 (E): CA 58.743 58.743 58.517 0.226 RESID 13 (E): CB 29.027 29.027 28.502 0.525 RESID 13 (E): H 7.312 7.312 7.957 -0.645 RESID 14 (V): N 116.891 116.891 119.675 -2.784 RESID 14 (V): HA 3.666 3.666 3.813 -0.147 RESID 14 (V): C 177.255 177.255 177.225 0.030 RESID 14 (V): CA 65.337 65.337 65.283 0.054 RESID 14 (V): CB 32.309 32.309 31.908 0.401 RESID 15 (V): N 116.993 116.993 117.309 -0.316 RESID 15 (V): HA 3.241 3.241 3.643 -0.402 RESID 15 (V): C 177.067 177.067 176.875 0.192 RESID 15 (V): CA 64.321 64.321 63.158 1.163 RESID 15 (V): CB 31.958 31.958 31.525 0.433 RESID 16 (G): N 107.110 107.110 107.659 -0.549 RESID 16 (G): C 173.459 173.459 173.867 -0.408 RESID 16 (G): CA 44.966 44.966 45.453 -0.487 RESID 16 (G): H 8.054 8.054 7.717 0.337 RESID 17 (Q): N 114.225 114.225 118.950 -4.725 RESID 17 (Q): HA 4.542 4.542 4.644 -0.102 RESID 17 (Q): C 173.435 173.435 175.018 -1.583 RESID 17 (Q): CA 53.885 53.885 54.457 -0.572 RESID 17 (Q): CB 33.085 33.085 32.209 0.876 RESID 18 (K): N 117.725 117.725 121.366 -3.641 RESID 18 (K): HA 3.990 3.990 4.378 -0.388 RESID 18 (K): C 175.880 175.880 176.160 -0.280 RESID 18 (K): CA 58.852 58.852 57.540 1.312 RESID 18 (K): CB 32.822 32.822 33.056 -0.234 RESID 18 (K): H 8.398 8.398 8.522 -0.124 RESID 19 (S): N 111.541 111.541 113.760 -2.219 RESID 19 (S): HA 5.658 5.658 4.972 0.686 RESID 19 (S): C 173.294 173.294 172.920 0.374 RESID 19 (S): CA 56.604 56.604 57.304 -0.700 RESID 19 (S): CB 65.282 65.282 66.538 -1.256 RESID 19 (S): H 7.552 7.552 7.554 -0.002 RESID 20 (I): N 119.365 119.365 115.455 3.910 RESID 20 (I): HA 4.531 4.531 4.756 -0.225 RESID 20 (I): C 173.388 173.388 173.484 -0.096 RESID 20 (I): CA 59.497 59.497 59.510 -0.013 RESID 20 (I): CB 42.009 42.009 41.416 0.592 RESID 21 (Y): N 121.568 121.568 118.126 3.442 RESID 21 (Y): HA 5.524 5.524 5.547 -0.023 RESID 21 (Y): C 175.927 175.927 175.475 0.452 RESID 21 (Y): CA 57.257 57.257 57.235 0.022 RESID 21 (Y): CB 39.701 39.701 39.906 -0.205 RESID 21 (Y): H 8.568 8.568 8.330 0.238 RESID 22 (W): N 125.691 125.691 125.874 -0.183 RESID 22 (W): HA 5.251 5.251 4.950 0.301 RESID 22 (W): C 174.787 174.787 175.669 -0.882 RESID 22 (W): CA 54.465 54.465 55.850 -1.385 RESID 22 (W): CB 35.215 35.215 32.610 2.605 RESID 22 (W): H 9.178 9.178 8.984 0.194 RESID 23 (R): N 123.824 123.824 120.601 3.223 RESID 23 (R): HA 5.406 5.406 5.222 0.184 RESID 23 (R): C 175.927 175.927 175.098 0.829 RESID 23 (R): CA 55.263 55.263 55.844 -0.581 RESID 23 (R): CB 30.830 30.830 31.828 -0.998 RESID 24 (V): N 118.260 118.260 120.005 -1.745 RESID 24 (V): HA 4.718 4.718 4.485 0.233 RESID 24 (V): C 174.411 174.411 174.332 0.079 RESID 24 (V): CA 58.453 58.453 58.606 -0.153 RESID 24 (V): CB 36.137 36.137 34.713 1.424 RESID 25 (D): N 121.307 121.307 119.334 1.973 RESID 25 (D): HA 4.714 4.714 4.488 0.226 RESID 25 (D): C 176.915 176.915 177.305 -0.390 RESID 25 (D): CA 55.263 55.263 56.029 -0.766 RESID 25 (D): CB 41.924 41.924 41.804 0.120 RESID 25 (D): H 8.344 8.344 8.501 -0.157 RESID 26 (D): N 118.495 118.495 124.847 -6.352 RESID 26 (D): HA 4.380 4.380 4.481 -0.101 RESID 26 (D): C 175.281 175.281 176.772 -1.491 RESID 26 (D): CA 55.516 55.516 56.691 -1.175 RESID 26 (D): CB 40.022 40.022 41.433 -1.411 RESID 26 (D): H 8.051 8.051 8.577 -0.526 RESID 27 (D): N 116.103 116.103 118.616 -2.513 RESID 27 (D): HA 4.742 4.742 4.607 0.135 RESID 27 (D): C 176.915 176.915 176.215 0.700 RESID 27 (D): CA 52.362 52.362 55.166 -2.804 RESID 27 (D): CB 40.072 40.072 41.095 -1.023 RESID 27 (D): H 7.938 7.938 8.318 -0.380 RESID 28 (A): N 124.052 124.052 121.355 2.697 RESID 28 (A): HA 4.417 4.417 4.213 0.204 RESID 28 (A): C 177.373 177.373 176.238 1.135 RESID 28 (A): CA 53.403 53.403 52.715 0.688 RESID 28 (A): CB 19.372 19.372 19.601 -0.229 RESID 28 (A): H 7.744 7.744 7.370 0.374 RESID 29 (T): N 110.406 110.406 111.022 -0.616 RESID 29 (T): HA 4.930 4.930 4.515 0.415 RESID 29 (T): C 177.067 177.067 175.298 1.769 RESID 29 (T): CA 59.178 59.178 60.260 -1.082 RESID 29 (T): CB 73.462 73.462 70.719 2.743 RESID 30 (V): N 119.256 119.256 121.010 -1.754 RESID 30 (V): HA 3.444 3.444 3.775 -0.331 RESID 30 (V): C 177.185 177.185 176.835 0.350 RESID 30 (V): CA 67.625 67.625 65.454 2.171 RESID 30 (V): CB 32.074 32.074 31.959 0.115 RESID 31 (G): N 107.468 107.468 105.632 1.836 RESID 31 (G): C 175.422 175.422 175.410 0.012 RESID 31 (G): CA 48.664 48.664 47.028 1.636 RESID 31 (G): H 9.272 9.272 8.135 1.137 RESID 32 (D): N 120.430 120.430 122.324 -1.894 RESID 32 (D): HA 4.413 4.413 4.429 -0.016 RESID 32 (D): C 179.301 179.301 177.947 1.354 RESID 32 (D): CA 57.692 57.692 57.067 0.625 RESID 32 (D): CB 41.204 41.204 40.898 0.305 RESID 32 (D): H 7.459 7.459 7.542 -0.083 RESID 33 (V): N 121.415 121.415 120.011 1.404 RESID 33 (V): HA 3.774 3.774 3.663 0.111 RESID 33 (V): C 178.067 178.067 178.137 -0.070 RESID 33 (V): CA 66.792 66.792 66.227 0.565 RESID 33 (V): CB 31.618 31.618 31.909 -0.291 RESID 34 (L): N 118.789 118.789 116.958 1.831 RESID 34 (L): HA 3.990 3.990 3.948 0.042 RESID 34 (L): C 178.878 178.878 178.564 0.314 RESID 34 (L): CA 58.381 58.381 57.969 0.412 RESID 34 (L): CB 40.896 40.896 40.645 0.251 RESID 35 (R): N 118.530 118.530 120.214 -1.684 RESID 35 (R): HA 3.863 3.863 3.941 -0.078 RESID 35 (R): C 180.276 180.276 178.599 1.677 RESID 35 (R): CA 60.258 60.258 58.480 1.778 RESID 35 (R): CB 30.798 30.798 29.489 1.309 RESID 36 (S): N 117.304 117.304 115.460 1.844 RESID 36 (S): HA 4.392 4.392 4.404 -0.012 RESID 36 (S): C 177.009 177.009 176.549 0.460 RESID 36 (S): CA 62.477 62.477 61.975 0.502 RESID 36 (S): CB 63.051 63.051 63.314 -0.263 RESID 36 (S): H 8.312 8.312 7.803 0.509 RESID 37 (L): N 124.397 124.397 121.883 2.514 RESID 37 (L): HA 4.226 4.226 4.214 0.012 RESID 37 (L): C 178.642 178.642 178.769 -0.127 RESID 37 (L): CA 58.453 58.453 57.771 0.682 RESID 37 (L): CB 42.606 42.606 41.109 1.497 RESID 38 (E): N 116.114 116.114 118.190 -2.076 RESID 38 (E): HA 3.721 3.721 4.396 -0.675 RESID 38 (E): C 176.950 176.950 177.733 -0.783 RESID 38 (E): CA 61.020 61.020 58.414 2.606 RESID 38 (E): CB 29.735 29.735 28.526 1.209 RESID 38 (E): H 7.766 7.766 7.824 -0.058 RESID 39 (A): N 117.203 117.203 121.754 -4.551 RESID 39 (A): HA 4.217 4.217 4.135 0.082 RESID 39 (A): C 178.901 178.901 179.201 -0.300 RESID 39 (A): CA 53.403 53.403 54.153 -0.750 RESID 39 (A): CB 18.828 18.828 18.669 0.159 RESID 39 (A): H 7.402 7.402 7.287 0.115 RESID 40 (E): N 117.510 117.510 117.860 -0.350 RESID 40 (E): HA 4.124 4.124 4.168 -0.044 RESID 40 (E): C 176.386 176.386 177.246 -0.860 RESID 40 (E): CA 57.402 57.402 57.782 -0.381 RESID 40 (E): CB 31.003 31.003 30.631 0.372 RESID 40 (E): H 7.897 7.897 7.865 0.032 RESID 41 (Y): N 116.741 116.741 119.356 -2.615 RESID 41 (Y): HA 4.645 4.645 4.492 0.153 RESID 41 (Y): C 175.457 175.457 176.662 -1.205 RESID 41 (Y): CA 56.423 56.423 57.870 -1.447 RESID 41 (Y): CB 38.479 38.479 38.306 0.173 RESID 41 (Y): H 7.835 7.835 8.335 -0.500 RESID 42 (D): N 126.302 126.302 126.300 0.002 RESID 42 (D): HA 4.417 4.417 4.453 -0.036 RESID 42 (D): C 179.254 179.254 177.833 1.421 RESID 42 (D): CA 57.366 57.366 57.233 0.133 RESID 42 (D): CB 40.246 40.246 40.966 -0.720 RESID 42 (D): H 8.762 8.762 8.771 -0.009 RESID 43 (G): N 104.595 104.595 106.708 -2.113 RESID 43 (G): C 173.988 173.988 174.429 -0.441 RESID 43 (G): CA 46.163 46.163 45.540 0.623 RESID 43 (G): H 9.069 9.069 8.657 0.412 RESID 44 (L): N 115.649 115.649 119.552 -3.903 RESID 44 (L): HA 4.322 4.322 4.292 0.030 RESID 44 (L): C 176.456 176.456 175.495 0.961 RESID 44 (L): CA 53.890 53.890 52.998 0.892 RESID 44 (L): CB 41.668 41.668 42.324 -0.656 RESID 45 (A): N 124.270 124.270 122.166 2.104 RESID 45 (A): HA 3.929 3.929 4.312 -0.383 RESID 45 (A): C 179.042 179.042 177.927 1.115 RESID 45 (A): CA 54.418 54.418 52.841 1.577 RESID 45 (A): CB 17.958 17.958 18.872 -0.914 RESID 45 (A): H 7.330 7.330 7.143 0.187 RESID 46 (G): N 111.754 111.754 110.957 0.797 RESID 46 (G): C 174.446 174.446 174.896 -0.450 RESID 46 (G): CA 46.018 46.018 46.435 -0.417 RESID 46 (G): H 8.393 8.393 8.928 -0.535 RESID 47 (R): N 116.125 116.125 116.786 -0.661 RESID 47 (R): HA 4.470 4.470 4.646 -0.176 RESID 47 (R): C 175.398 175.398 175.207 0.191 RESID 47 (R): CA 56.061 56.061 56.670 -0.610 RESID 47 (R): CB 31.618 31.618 31.255 0.363 RESID 48 (L): N 117.031 117.031 114.494 2.537 RESID 48 (L): HA 4.694 4.694 4.885 -0.191 RESID 48 (L): C 176.491 176.491 174.622 1.869 RESID 48 (L): CA 56.051 56.051 54.704 1.347 RESID 48 (L): CB 43.263 43.263 43.245 0.018 RESID 49 (I): N 118.516 118.516 119.241 -0.725 RESID 49 (I): HA 4.694 4.694 4.728 -0.034 RESID 49 (I): C 176.092 176.092 173.572 2.520 RESID 49 (I): CA 59.214 59.214 60.245 -1.031 RESID 49 (I): CB 41.469 41.469 41.411 0.058 RESID 50 (E): N 127.173 127.173 126.822 0.351 RESID 50 (E): HA 4.498 4.498 4.677 -0.179 RESID 50 (E): C 175.116 175.116 175.427 -0.311 RESID 50 (E): CA 56.169 56.169 55.119 1.050 RESID 50 (E): CB 34.051 34.051 32.302 1.749 RESID 50 (E): H 9.208 9.208 8.576 0.632 RESID 51 (D): N 129.393 129.393 128.056 1.337 RESID 51 (D): HA 4.294 4.294 4.359 -0.065 RESID 51 (D): C 175.986 175.986 176.012 -0.026 RESID 51 (D): CA 55.480 55.480 54.693 0.787 RESID 51 (D): CB 39.612 39.612 40.513 -0.901 RESID 51 (D): H 9.539 9.539 9.006 0.533 RESID 52 (G): N 102.951 102.951 102.745 0.206 RESID 52 (G): C 172.377 172.377 174.118 -1.741 RESID 52 (G): CA 45.800 45.800 45.155 0.645 RESID 52 (G): H 8.255 8.255 8.444 -0.189 RESID 53 (E): N 119.826 119.826 118.510 1.316 RESID 53 (E): HA 4.791 4.791 4.650 0.141 RESID 53 (E): C 174.634 174.634 177.349 -2.715 RESID 53 (E): CA 53.522 53.522 54.048 -0.526 RESID 53 (E): CB 33.433 33.433 32.462 0.971 RESID 53 (E): H 7.542 7.542 7.721 -0.179 RESID 54 (V): N 122.950 122.950 115.222 7.728 RESID 54 (V): HA 3.827 3.827 4.182 -0.355 RESID 54 (V): C 177.173 177.173 176.425 0.748 RESID 54 (V): CA 64.435 64.435 64.349 0.086 RESID 54 (V): CB 31.344 31.344 32.591 -1.247 RESID 55 (K): N 101.377 101.377 115.807 -14.430 RESID 55 (K): HA 4.108 4.108 4.432 -0.324 RESID 55 (K): C 173.830 173.830 173.804 0.026 RESID 55 (K): CA 55.180 55.180 55.726 -0.546 RESID 55 (K): CB 33.343 33.343 33.471 -0.128 RESID 55 (K): H 8.510 8.510 7.691 0.819 RESID 56 (P): HA 4.061 4.061 4.402 -0.341 RESID 56 (P): C 176.656 176.656 176.724 -0.068 RESID 56 (P): CA 64.652 64.652 64.356 0.296 RESID 56 (P): CB 31.622 31.622 31.987 -0.365 RESID 57 (H): N 113.983 113.983 116.836 -2.853 RESID 57 (H): HA 4.136 4.136 4.177 -0.041 RESID 57 (H): C 174.364 174.364 175.205 -0.841 RESID 57 (H): CA 58.321 58.321 57.462 0.859 RESID 57 (H): CB 27.884 27.884 28.848 -0.964 RESID 57 (H): H 8.291 8.291 8.593 -0.302 RESID 58 (V): N 122.302 122.302 121.999 0.303 RESID 58 (V): HA 4.132 4.132 4.025 0.107 RESID 58 (V): C 175.351 175.351 174.872 0.479 RESID 58 (V): CA 63.383 63.383 63.049 0.334 RESID 58 (V): CB 31.882 31.882 32.477 -0.596 RESID 59 (N): N 126.310 126.310 128.645 -2.335 RESID 59 (N): HA 5.190 5.190 4.778 0.412 RESID 59 (N): C 173.588 173.588 174.149 -0.561 RESID 59 (N): CA 51.879 51.879 52.823 -0.944 RESID 59 (N): CB 40.784 40.784 38.565 2.220 RESID 60 (V): N 124.311 124.311 118.811 5.500 RESID 60 (V): HA 5.247 5.247 4.605 0.642 RESID 60 (V): C 174.893 174.893 174.182 0.711 RESID 60 (V): CA 60.701 60.701 60.660 0.041 RESID 60 (V): CB 33.570 33.570 33.761 -0.191 RESID 61 (L): N 126.125 126.125 126.227 -0.102 RESID 61 (L): HA 5.247 5.247 4.988 0.259 RESID 61 (L): C 175.868 175.868 175.797 0.071 RESID 61 (L): CA 52.906 52.906 53.556 -0.650 RESID 61 (L): CB 44.458 44.458 45.820 -1.362 RESID 62 (K): N 121.151 121.151 119.396 1.755 RESID 62 (K): HA 4.877 4.877 4.520 0.357 RESID 62 (K): C 176.139 176.139 176.090 0.049 RESID 62 (K): CA 54.719 54.719 55.908 -1.189 RESID 62 (K): CB 34.653 34.653 33.901 0.752 RESID 62 (K): H 9.120 9.120 8.449 0.671 RESID 63 (N): N 128.748 128.748 127.132 1.616 RESID 63 (N): HA 4.494 4.494 4.406 0.088 RESID 63 (N): C 175.492 175.492 175.451 0.041 RESID 63 (N): CA 54.501 54.501 54.549 -0.048 RESID 63 (N): CB 37.234 37.234 37.392 -0.158 RESID 64 (G): N 101.502 101.502 103.328 -1.826 RESID 64 (G): C 173.106 173.106 173.653 -0.547 RESID 64 (G): CA 45.764 45.764 45.092 0.672 RESID 64 (G): H 8.052 8.052 8.792 -0.740 RESID 65 (R): N 121.729 121.729 122.976 -1.247 RESID 65 (R): HA 4.689 4.689 4.496 0.193 RESID 65 (R): C 175.328 175.328 175.100 0.228 RESID 65 (R): CA 54.211 54.211 54.119 0.092 RESID 65 (R): CB 32.167 32.167 31.348 0.819 RESID 66 (E): N 127.198 127.198 128.364 -1.166 RESID 66 (E): HA 4.409 4.409 4.416 -0.007 RESID 66 (E): C 179.312 179.312 177.215 2.097 RESID 66 (E): CA 57.945 57.945 56.087 1.858 RESID 66 (E): CB 29.977 29.977 30.046 -0.069 RESID 66 (E): H 9.505 9.505 9.023 0.482 RESID 67 (V): N 117.696 117.696 124.684 -6.988 RESID 67 (V): HA 4.095 4.095 3.951 0.144 RESID 67 (V): C 179.019 179.019 176.167 2.852 RESID 67 (V): CA 65.160 65.160 63.924 1.236 RESID 67 (V): CB 31.047 31.047 31.326 -0.279 RESID 68 (V): N 121.124 121.124 113.652 7.472 RESID 68 (V): HA 4.014 4.014 3.805 0.209 RESID 68 (V): C 176.104 176.104 176.477 -0.373 RESID 68 (V): CA 64.067 64.067 63.944 0.123 RESID 68 (V): CB 30.867 30.867 31.592 -0.725 RESID 69 (H): N 117.992 117.992 118.416 -0.424 RESID 69 (H): HA 4.897 4.897 4.518 0.379 RESID 69 (H): C 175.034 175.034 175.237 -0.203 RESID 69 (H): CA 55.734 55.734 58.008 -2.274 RESID 69 (H): CB 30.639 30.639 30.562 0.077 RESID 69 (H): H 7.347 7.347 7.699 -0.352 RESID 70 (L): N 123.360 123.360 114.368 8.992 RESID 70 (L): HA 4.742 4.742 4.735 0.007 RESID 70 (L): C 175.116 175.116 175.611 -0.495 RESID 70 (L): CA 53.631 53.631 52.440 1.191 RESID 70 (L): CB 39.893 39.893 43.108 -3.215 RESID 71 (D): N 120.898 120.898 120.544 0.354 RESID 71 (D): HA 5.231 5.231 4.668 0.563 RESID 71 (D): C 176.809 176.809 176.017 0.792 RESID 71 (D): CA 53.051 53.051 54.176 -1.125 RESID 71 (D): CB 42.738 42.738 41.295 1.443 RESID 71 (D): H 7.776 7.776 8.351 -0.575 RESID 72 (G): N 107.726 107.726 111.736 -4.010 RESID 72 (G): C 178.008 178.008 175.320 2.688 RESID 72 (G): CA 46.547 46.547 46.535 0.012 RESID 72 (G): H 8.044 8.044 8.546 -0.502 RESID 73 (M): N 126.964 126.964 118.219 8.745 RESID 73 (M): HA 3.943 3.943 4.400 -0.457 RESID 73 (M): C 176.538 176.538 175.203 1.335 RESID 73 (M): CA 57.148 57.148 55.892 1.256 RESID 73 (M): CB 33.100 33.100 33.294 -0.194 RESID 73 (M): H 9.771 9.771 7.739 2.032 RESID 74 (A): N 118.820 118.820 119.111 -0.291 RESID 74 (A): HA 4.433 4.433 4.489 -0.056 RESID 74 (A): C 176.198 176.198 176.974 -0.776 RESID 74 (A): CA 51.906 51.906 52.669 -0.763 RESID 74 (A): CB 18.429 18.429 19.151 -0.722 RESID 74 (A): H 7.615 7.615 7.922 -0.307 RESID 75 (T): N 116.102 116.102 115.384 0.718 RESID 75 (T): HA 3.924 3.924 4.182 -0.258 RESID 75 (T): C 172.789 172.789 174.877 -2.088 RESID 75 (T): CA 65.591 65.591 63.627 1.964 RESID 75 (T): CB 69.653 69.653 69.447 0.206 RESID 76 (A): N 100.620 100.620 122.020 -21.400 RESID 76 (A): HA 4.230 4.230 4.410 -0.180 RESID 76 (A): C 176.221 176.221 176.422 -0.201 RESID 76 (A): CA 52.133 52.133 51.712 0.421 RESID 76 (A): CB 19.946 19.946 18.836 1.110 RESID 76 (A): H 8.659 8.659 8.030 0.629 RESID 77 (L): N 120.277 120.277 122.507 -2.230 RESID 77 (L): HA 4.624 4.624 4.464 0.160 RESID 77 (L): C 173.435 173.435 175.554 -2.119 RESID 77 (L): CA 53.403 53.403 55.204 -1.801 RESID 77 (L): CB 46.685 46.685 42.686 3.999 RESID 78 (D): N 120.357 120.357 123.598 -3.241 RESID 78 (D): HA 5.043 5.043 4.794 0.249 RESID 78 (D): C 174.634 174.634 174.357 0.277 RESID 78 (D): CA 52.979 52.979 52.883 0.096 RESID 78 (D): CB 45.522 45.522 43.947 1.575 RESID 78 (D): H 8.944 8.944 8.142 0.802 RESID 79 (D): N 116.839 116.839 117.269 -0.430 RESID 79 (D): HA 4.323 4.323 4.558 -0.235 RESID 79 (D): C 177.655 177.655 176.428 1.227 RESID 79 (D): CA 56.459 56.459 54.726 1.733 RESID 79 (D): CB 42.309 42.309 40.648 1.661 RESID 79 (D): H 8.285 8.285 8.515 -0.230 RESID 80 (G): N 115.504 115.504 109.557 5.947 RESID 80 (G): C 174.893 174.893 174.331 0.562 RESID 80 (G): CA 45.111 45.111 45.861 -0.750 RESID 80 (G): H 9.336 9.336 8.457 0.879 RESID 81 (D): N 122.009 122.009 120.946 1.063 RESID 81 (D): HA 4.840 4.840 4.739 0.101 RESID 81 (D): C 174.082 174.082 175.070 -0.988 RESID 81 (D): CA 55.734 55.734 53.940 1.794 RESID 81 (D): CB 42.288 42.288 42.716 -0.428 RESID 81 (D): H 8.211 8.211 7.710 0.501 RESID 82 (A): N 119.417 119.417 127.019 -7.602 RESID 82 (A): HA 5.756 5.756 4.927 0.829 RESID 82 (A): C 177.890 177.890 176.427 1.463 RESID 82 (A): CA 49.353 49.353 50.983 -1.630 RESID 82 (A): CB 20.604 20.604 19.995 0.609 RESID 82 (A): H 8.381 8.381 8.457 -0.076 RESID 83 (V): N 127.546 127.546 125.675 1.871 RESID 83 (V): HA 5.182 5.182 4.258 0.924 RESID 83 (V): C 174.987 174.987 175.209 -0.222 RESID 83 (V): CA 60.084 60.084 60.854 -0.770 RESID 83 (V): CB 33.574 33.574 31.681 1.893 RESID 84 (S): N 121.871 121.871 123.924 -2.053 RESID 84 (S): HA 5.373 5.373 5.039 0.334 RESID 84 (S): C 173.165 173.165 173.836 -0.671 RESID 84 (S): CA 56.967 56.967 57.758 -0.791 RESID 84 (S): CB 65.083 65.083 64.413 0.670 RESID 84 (S): H 8.877 8.877 8.792 0.085 RESID 85 (V): N 122.351 122.351 115.615 6.736 RESID 85 (V): HA 4.844 4.844 4.860 -0.016 RESID 85 (V): C 173.953 173.953 173.651 0.302 RESID 85 (V): CA 61.897 61.897 60.508 1.389 RESID 85 (V): CB 33.433 33.433 35.523 -2.090 RESID 86 (F): N 124.445 124.445 119.826 4.619 RESID 86 (F): HA 5.227 5.227 5.153 0.074 RESID 86 (F): C 173.500 173.500 173.447 0.053 RESID 86 (F): CA 54.164 54.164 54.689 -0.525 RESID 86 (F): CB 40.707 40.707 42.154 -1.447 RESID 86 (F): H 9.174 9.174 8.856 0.318 RESID 87 (P): HA 4.424 4.424 3.429 0.995 RESID 87 (P): CA 61.528 61.528 61.222 0.306 RESID 87 (P): CB 29.027 29.027 30.753 -1.726 RESID 88 (P): HA 4.533 4.533 4.534 -0.001 RESID 88 (P): C 177.397 177.397 176.857 0.540 RESID 88 (P): CA 62.767 62.767 62.840 -0.073 RESID 88 (P): CB 32.024 32.024 31.835 0.189 RESID 89 (V): N 122.083 122.083 118.303 3.780 RESID 89 (V): HA 4.002 4.002 4.378 -0.376 RESID 89 (V): C 176.198 176.198 175.172 1.026 RESID 89 (V): CA 62.544 62.544 60.009 2.535 RESID 89 (V): CB 32.544 32.544 33.867 -1.323 RESID 90 (A): N 127.234 127.234 124.650 2.584 RESID 90 (A): HA 4.331 4.331 4.311 0.020 RESID 90 (A): C 177.878 177.878 177.383 0.495 RESID 90 (A): CA 52.508 52.508 52.240 0.268 RESID 90 (A): CB 19.263 19.263 18.983 0.280 RESID 90 (A): H 8.332 8.332 8.317 0.015 RESID 91 (G): N 109.104 109.104 110.931 -1.827 RESID 91 (G): C 173.694 173.694 173.084 0.610 RESID 91 (G): CA 45.220 45.220 45.441 -0.221 RESID 91 (G): H 8.267 8.267 8.263 0.004 N HA C CA CB H RESID -10 (R): 2.506 0.403 1.496 -0.559 0.867 ----- RESID -9 (D): -1.371 -0.101 -0.133 0.693 -1.146 -0.036 RESID -8 (Y): -3.925 0.008 0.387 1.058 2.514 -0.376 RESID -7 (K): 3.842 -0.360 1.484 1.834 -1.509 0.254 RESID -6 (D): 0.763 ----- ----- ----- ----- -0.262 RESID -3 (D): ----- -0.529 0.919 0.744 -1.034 ----- RESID -2 (K): -1.467 -0.167 0.887 -0.439 -0.511 -0.559 RESID -1 (G): 1.849 ----- 0.503 -0.343 ----- -0.197 RESID 0 (V): 0.663 -0.009 -0.430 1.119 1.320 0.936 RESID 1 (M): -1.728 -0.081 -2.768 -0.273 0.269 0.413 RESID 2 (E): -2.448 -0.035 -0.527 0.215 1.397 0.501 RESID 3 (L): -0.052 0.197 0.141 -1.225 0.777 ----- RESID 4 (E): -0.396 -0.249 -1.651 -0.244 1.226 0.073 RESID 5 (L): 0.156 0.429 -1.426 -0.870 1.251 ----- RESID 6 (R): -2.929 0.555 -0.282 -0.705 2.567 ----- RESID 7 (F): -4.071 0.567 0.902 0.208 1.560 0.376 RESID 8 (F): -3.089 -0.138 -1.569 0.501 2.460 -1.134 RESID 9 (A): ----- 0.037 ----- -0.863 0.535 ----- RESID 10 (T): ----- -0.070 0.016 -0.758 0.008 ----- RESID 11 (F): -1.826 0.354 -0.073 -2.013 -0.979 -0.449 RESID 12 (R): 1.534 -0.486 0.412 -1.146 -0.963 ----- RESID 13 (E): 0.994 -0.266 0.143 0.226 0.525 -0.645 RESID 14 (V): -2.784 -0.147 0.030 0.054 0.401 ----- RESID 15 (V): -0.316 -0.402 0.192 1.163 0.433 ----- RESID 16 (G): -0.549 ----- -0.408 -0.487 ----- 0.337 RESID 17 (Q): -4.725 -0.102 -1.583 -0.572 0.876 ----- RESID 18 (K): -3.641 -0.388 -0.280 1.312 -0.234 -0.124 RESID 19 (S): -2.219 0.686 0.374 -0.700 -1.256 -0.002 RESID 20 (I): 3.910 -0.225 -0.096 -0.013 0.592 ----- RESID 21 (Y): 3.442 -0.023 0.452 0.022 -0.205 0.238 RESID 22 (W): -0.183 0.301 -0.882 -1.385 2.605 0.194 RESID 23 (R): 3.223 0.184 0.829 -0.581 -0.998 ----- RESID 24 (V): -1.745 0.233 0.079 -0.153 1.424 ----- RESID 25 (D): 1.973 0.226 -0.390 -0.766 0.120 -0.157 RESID 26 (D): -6.352 -0.101 -1.491 -1.175 -1.411 -0.526 RESID 27 (D): -2.513 0.135 0.700 -2.804 -1.023 -0.380 RESID 28 (A): 2.697 0.204 1.135 0.688 -0.229 0.374 RESID 29 (T): -0.616 0.415 1.769 -1.082 2.743 ----- RESID 30 (V): -1.754 -0.331 0.350 2.171 0.115 ----- RESID 31 (G): 1.836 ----- 0.012 1.636 ----- 1.137 RESID 32 (D): -1.894 -0.016 1.354 0.625 0.305 -0.083 RESID 33 (V): 1.404 0.111 -0.070 0.565 -0.291 ----- RESID 34 (L): 1.831 0.042 0.314 0.412 0.251 ----- RESID 35 (R): -1.684 -0.078 1.677 1.778 1.309 ----- RESID 36 (S): 1.844 -0.012 0.460 0.502 -0.263 0.509 RESID 37 (L): 2.514 0.012 -0.127 0.682 1.497 ----- RESID 38 (E): -2.076 -0.675 -0.783 2.606 1.209 -0.058 RESID 39 (A): -4.551 0.082 -0.300 -0.750 0.159 0.115 RESID 40 (E): -0.350 -0.044 -0.860 -0.381 0.372 0.032 RESID 41 (Y): -2.615 0.153 -1.205 -1.447 0.173 -0.500 RESID 42 (D): 0.002 -0.036 1.421 0.133 -0.720 -0.009 RESID 43 (G): -2.113 ----- -0.441 0.623 ----- 0.412 RESID 44 (L): -3.903 0.030 0.961 0.892 -0.656 ----- RESID 45 (A): 2.104 -0.383 1.115 1.577 -0.914 0.187 RESID 46 (G): 0.797 ----- -0.450 -0.417 ----- -0.535 RESID 47 (R): -0.661 -0.176 0.191 -0.610 0.363 ----- RESID 48 (L): 2.537 -0.191 1.869 1.347 0.018 ----- RESID 49 (I): -0.725 -0.034 2.520 -1.031 0.058 ----- RESID 50 (E): 0.351 -0.179 -0.311 1.050 1.749 0.632 RESID 51 (D): 1.337 -0.065 -0.026 0.787 -0.901 0.533 RESID 52 (G): 0.206 ----- -1.741 0.645 ----- -0.189 RESID 53 (E): 1.316 0.141 -2.715 -0.526 0.971 -0.179 RESID 54 (V): 7.728 -0.355 0.748 0.086 -1.247 ----- RESID 55 (K): -14.430 -0.324 0.026 -0.546 -0.128 0.819 RESID 56 (P): ----- -0.341 -0.068 0.296 -0.365 ----- RESID 57 (H): -2.853 -0.041 -0.841 0.859 -0.964 -0.302 RESID 58 (V): 0.303 0.107 0.479 0.334 -0.596 ----- RESID 59 (N): -2.335 0.412 -0.561 -0.944 2.220 ----- RESID 60 (V): 5.500 0.642 0.711 0.041 -0.191 ----- RESID 61 (L): -0.102 0.259 0.071 -0.650 -1.362 ----- RESID 62 (K): 1.755 0.357 0.049 -1.189 0.752 0.671 RESID 63 (N): 1.616 0.088 0.041 -0.048 -0.158 ----- RESID 64 (G): -1.826 ----- -0.547 0.672 ----- -0.740 RESID 65 (R): -1.247 0.193 0.228 0.092 0.819 ----- RESID 66 (E): -1.166 -0.007 2.097 1.858 -0.069 0.482 RESID 67 (V): -6.988 0.144 2.852 1.236 -0.279 ----- RESID 68 (V): 7.472 0.209 -0.373 0.123 -0.725 ----- RESID 69 (H): -0.424 0.379 -0.203 -2.274 0.077 -0.352 RESID 70 (L): 8.992 0.007 -0.495 1.191 -3.215 ----- RESID 71 (D): 0.354 0.563 0.792 -1.125 1.443 -0.575 RESID 72 (G): -4.010 ----- 2.688 0.012 ----- -0.502 RESID 73 (M): 8.745 -0.457 1.335 1.256 -0.194 2.032 RESID 74 (A): -0.291 -0.056 -0.776 -0.763 -0.722 -0.307 RESID 75 (T): 0.718 -0.258 -2.088 1.964 0.206 ----- RESID 76 (A): -21.400 -0.180 -0.201 0.421 1.110 0.629 RESID 77 (L): -2.230 0.160 -2.119 -1.801 3.999 ----- RESID 78 (D): -3.241 0.249 0.277 0.096 1.575 0.802 RESID 79 (D): -0.430 -0.235 1.227 1.733 1.661 -0.230 RESID 80 (G): 5.947 ----- 0.562 -0.750 ----- 0.879 RESID 81 (D): 1.063 0.101 -0.988 1.794 -0.428 0.501 RESID 82 (A): -7.602 0.829 1.463 -1.630 0.609 -0.076 RESID 83 (V): 1.871 0.924 -0.222 -0.770 1.893 ----- RESID 84 (S): -2.053 0.334 -0.671 -0.791 0.670 0.085 RESID 85 (V): 6.736 -0.016 0.302 1.389 -2.090 ----- RESID 86 (F): 4.619 0.074 0.053 -0.525 -1.447 0.318 RESID 87 (P): ----- 0.995 ----- 0.306 -1.726 ----- RESID 88 (P): ----- -0.001 0.540 -0.073 0.189 ----- RESID 89 (V): 3.780 -0.376 1.026 2.535 -1.323 ----- RESID 90 (A): 2.584 0.020 0.495 0.268 0.280 0.015 RESID 91 (G): -1.827 ----- 0.610 -0.221 ----- 0.004 DATA CS_STAT_INFO N RMS: 4.136 ppm Count: 94 Average Difference: 0.322 +/- 4.146 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 110 Average Difference: -0.078 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 98 Average Difference: -0.122 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 100 Average Difference: -0.084 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 89 Average Difference: -0.225 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.799 ppm Count: 94 Average Difference: -0.387 +/- 0.703 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.865 -0.701 RESID -11 (G): CA 45.228 45.228 44.859 0.369 RESID -10 (R): N 120.532 120.532 121.713 -1.181 RESID -10 (R): HA 4.299 4.299 4.151 0.148 RESID -10 (R): C 175.927 175.927 174.414 1.513 RESID -10 (R): CA 56.069 56.069 56.449 -0.380 RESID -10 (R): CB 30.844 30.844 28.426 2.418 RESID -9 (D): N 121.418 121.418 119.313 2.105 RESID -9 (D): HA 4.572 4.572 4.977 -0.405 RESID -9 (D): C 175.763 175.763 174.490 1.273 RESID -9 (D): CA 54.247 54.247 52.976 1.271 RESID -9 (D): CB 41.136 41.136 43.022 -1.885 RESID -9 (D): H 8.390 8.390 7.978 0.412 RESID -8 (Y): N 120.455 120.455 120.952 -0.497 RESID -8 (Y): HA 4.510 4.510 4.640 -0.130 RESID -8 (Y): C 175.528 175.528 175.444 0.084 RESID -8 (Y): CA 57.982 57.982 57.016 0.966 RESID -8 (Y): CB 38.757 38.757 39.099 -0.342 RESID -8 (Y): H 8.019 8.019 8.647 -0.628 RESID -7 (K): N 123.104 123.104 118.354 4.750 RESID -7 (K): HA 4.266 4.266 4.497 -0.231 RESID -7 (K): C 176.021 176.021 175.212 0.809 RESID -7 (K): CA 56.096 56.096 54.461 1.635 RESID -7 (K): CB 33.332 33.332 34.609 -1.277 RESID -7 (K): H 8.163 8.163 7.851 0.312 RESID -6 (D): N 121.396 121.396 118.050 3.346 RESID -6 (D): H 8.237 8.237 8.298 -0.061 RESID -3 (D): HA 4.237 4.237 4.579 -0.342 RESID -3 (D): C 176.256 176.256 175.808 0.448 RESID -3 (D): CA 54.309 54.309 55.800 -1.491 RESID -3 (D): CB 41.158 41.158 40.984 0.174 RESID -2 (K): N 121.971 121.971 122.289 -0.318 RESID -2 (K): HA 4.278 4.278 4.465 -0.187 RESID -2 (K): C 177.138 177.138 176.068 1.070 RESID -2 (K): CA 56.568 56.568 56.432 0.136 RESID -2 (K): CB 33.057 33.057 33.644 -0.587 RESID -2 (K): H 8.011 8.011 8.487 -0.476 RESID -1 (G): N 111.332 111.332 110.204 1.128 RESID -1 (G): C 174.094 174.094 173.210 0.884 RESID -1 (G): CA 45.474 45.474 44.779 0.695 RESID -1 (G): H 8.542 8.542 8.417 0.125 RESID 0 (V): N 110.402 110.402 112.327 -1.925 RESID 0 (V): HA 5.138 5.138 5.022 0.116 RESID 0 (V): C 173.353 173.353 173.607 -0.254 RESID 0 (V): CA 60.193 60.193 59.715 0.478 RESID 0 (V): CB 72.951 72.951 71.395 1.556 RESID 0 (V): H 8.331 8.331 7.562 0.769 RESID 1 (M): N 118.897 118.897 119.960 -1.063 RESID 1 (M): HA 4.813 4.813 4.921 -0.108 RESID 1 (M): C 172.295 172.295 174.145 -1.850 RESID 1 (M): CA 54.284 54.284 54.398 -0.114 RESID 1 (M): CB 35.591 35.591 35.867 -0.276 RESID 1 (M): H 9.373 9.373 8.981 0.392 RESID 2 (E): N 122.636 122.636 124.748 -2.112 RESID 2 (E): HA 5.256 5.256 4.777 0.479 RESID 2 (E): C 174.822 174.822 174.893 -0.071 RESID 2 (E): CA 55.480 55.480 55.209 0.271 RESID 2 (E): CB 32.756 32.756 30.970 1.786 RESID 2 (E): H 9.237 9.237 8.670 0.567 RESID 3 (L): N 125.615 125.615 125.583 0.032 RESID 3 (L): HA 5.114 5.114 4.868 0.246 RESID 3 (L): C 175.434 175.434 174.841 0.593 RESID 3 (L): CA 52.689 52.689 53.060 -0.371 RESID 3 (L): CB 46.507 46.507 46.111 0.396 RESID 4 (E): N 122.713 122.713 123.444 -0.731 RESID 4 (E): HA 4.459 4.459 5.004 -0.545 RESID 4 (E): C 173.953 173.953 175.596 -1.643 RESID 4 (E): CA 54.465 54.465 54.882 -0.417 RESID 4 (E): CB 31.480 31.480 30.717 0.763 RESID 4 (E): H 8.428 8.428 8.653 -0.225 RESID 5 (L): N 128.582 128.582 128.651 -0.069 RESID 5 (L): HA 5.000 5.000 4.596 0.404 RESID 5 (L): C 174.869 174.869 176.225 -1.356 RESID 5 (L): CA 52.387 52.387 53.324 -0.937 RESID 5 (L): CB 42.675 42.675 41.424 1.251 RESID 6 (R): N 120.502 120.502 123.334 -2.832 RESID 6 (R): HA 4.909 4.909 4.518 0.391 RESID 6 (R): C 174.094 174.094 174.381 -0.287 RESID 6 (R): CA 53.958 53.958 54.450 -0.492 RESID 6 (R): CB 33.054 33.054 30.579 2.475 RESID 7 (F): N 118.205 118.205 122.143 -3.938 RESID 7 (F): HA 4.931 4.931 4.573 0.358 RESID 7 (F): C 175.175 175.175 174.278 0.897 RESID 7 (F): CA 57.185 57.185 56.769 0.416 RESID 7 (F): CB 42.438 42.438 41.353 1.085 RESID 7 (F): H 8.097 8.097 7.863 0.234 RESID 8 (F): N 117.421 117.421 120.321 -2.900 RESID 8 (F): HA 4.515 4.515 4.639 -0.124 RESID 8 (F): C 174.270 174.270 175.763 -1.493 RESID 8 (F): CA 57.211 57.211 56.787 0.424 RESID 8 (F): CB 43.500 43.500 41.056 2.444 RESID 8 (F): H 6.785 6.785 7.984 -1.199 RESID 9 (A): HA 4.049 4.049 3.978 0.071 RESID 9 (A): CA 53.403 53.403 54.307 -0.904 RESID 9 (A): CB 17.855 17.855 17.187 0.668 RESID 10 (T): HA 4.049 4.049 4.112 -0.063 RESID 10 (T): C 176.821 176.821 176.852 -0.031 RESID 10 (T): CA 65.403 65.403 66.253 -0.850 RESID 10 (T): CB 68.798 68.798 68.722 0.076 RESID 11 (F): N 116.872 116.872 117.993 -1.121 RESID 11 (F): HA 4.681 4.681 4.390 0.291 RESID 11 (F): C 177.350 177.350 177.562 -0.212 RESID 11 (F): CA 56.351 56.351 58.390 -2.039 RESID 11 (F): CB 36.644 36.644 37.450 -0.806 RESID 11 (F): H 7.454 7.454 7.825 -0.371 RESID 12 (R): N 121.435 121.435 120.054 1.381 RESID 12 (R): HA 3.647 3.647 4.159 -0.512 RESID 12 (R): C 178.114 178.114 177.772 0.342 RESID 12 (R): CA 58.634 58.634 59.630 -0.996 RESID 12 (R): CB 29.291 29.291 30.245 -0.954 RESID 13 (E): N 118.241 118.241 118.226 0.015 RESID 13 (E): HA 3.910 3.910 4.169 -0.259 RESID 13 (E): C 178.360 178.360 178.538 -0.178 RESID 13 (E): CA 58.743 58.743 58.447 0.296 RESID 13 (E): CB 29.027 29.027 28.351 0.676 RESID 13 (E): H 7.312 7.312 7.811 -0.499 RESID 14 (V): N 116.891 116.891 119.586 -2.695 RESID 14 (V): HA 3.666 3.666 3.808 -0.142 RESID 14 (V): C 177.255 177.255 177.397 -0.142 RESID 14 (V): CA 65.337 65.337 65.528 -0.191 RESID 14 (V): CB 32.309 32.309 31.722 0.587 RESID 15 (V): N 116.993 116.993 116.201 0.792 RESID 15 (V): HA 3.241 3.241 3.683 -0.442 RESID 15 (V): C 177.067 177.067 176.820 0.247 RESID 15 (V): CA 64.321 64.321 63.096 1.225 RESID 15 (V): CB 31.958 31.958 31.492 0.466 RESID 16 (G): N 107.110 107.110 106.827 0.283 RESID 16 (G): C 173.459 173.459 173.997 -0.538 RESID 16 (G): CA 44.966 44.966 45.633 -0.667 RESID 16 (G): H 8.054 8.054 7.649 0.405 RESID 17 (Q): N 114.225 114.225 116.830 -2.605 RESID 17 (Q): HA 4.542 4.542 4.608 -0.066 RESID 17 (Q): C 173.435 173.435 174.674 -1.239 RESID 17 (Q): CA 53.885 53.885 53.441 0.445 RESID 17 (Q): CB 33.085 33.085 31.975 1.110 RESID 18 (K): N 117.725 117.725 119.498 -1.773 RESID 18 (K): HA 3.990 3.990 4.383 -0.393 RESID 18 (K): C 175.880 175.880 175.860 0.020 RESID 18 (K): CA 58.852 58.852 57.204 1.648 RESID 18 (K): CB 32.822 32.822 33.102 -0.280 RESID 18 (K): H 8.398 8.398 8.524 -0.126 RESID 19 (S): N 111.541 111.541 113.282 -1.741 RESID 19 (S): HA 5.658 5.658 5.012 0.646 RESID 19 (S): C 173.294 173.294 173.256 0.038 RESID 19 (S): CA 56.604 56.604 57.766 -1.162 RESID 19 (S): CB 65.282 65.282 66.326 -1.044 RESID 19 (S): H 7.552 7.552 7.500 0.052 RESID 20 (I): N 119.365 119.365 117.242 2.123 RESID 20 (I): HA 4.531 4.531 4.745 -0.214 RESID 20 (I): C 173.388 173.388 173.655 -0.267 RESID 20 (I): CA 59.497 59.497 58.976 0.521 RESID 20 (I): CB 42.009 42.009 41.723 0.286 RESID 21 (Y): N 121.568 121.568 121.444 0.124 RESID 21 (Y): HA 5.524 5.524 5.441 0.083 RESID 21 (Y): C 175.927 175.927 175.748 0.179 RESID 21 (Y): CA 57.257 57.257 56.512 0.745 RESID 21 (Y): CB 39.701 39.701 39.165 0.536 RESID 21 (Y): H 8.568 8.568 8.542 0.026 RESID 22 (W): N 125.691 125.691 127.617 -1.926 RESID 22 (W): HA 5.251 5.251 5.044 0.207 RESID 22 (W): C 174.787 174.787 175.070 -0.283 RESID 22 (W): CA 54.465 54.465 56.121 -1.656 RESID 22 (W): CB 35.215 35.215 32.473 2.742 RESID 22 (W): H 9.178 9.178 8.995 0.183 RESID 23 (R): N 123.824 123.824 121.618 2.206 RESID 23 (R): HA 5.406 5.406 4.931 0.475 RESID 23 (R): C 175.927 175.927 174.963 0.964 RESID 23 (R): CA 55.263 55.263 55.718 -0.455 RESID 23 (R): CB 30.830 30.830 31.551 -0.721 RESID 24 (V): N 118.260 118.260 120.754 -2.494 RESID 24 (V): HA 4.718 4.718 4.505 0.213 RESID 24 (V): C 174.411 174.411 174.131 0.280 RESID 24 (V): CA 58.453 58.453 58.776 -0.323 RESID 24 (V): CB 36.137 36.137 35.862 0.275 RESID 25 (D): N 121.307 121.307 119.600 1.707 RESID 25 (D): HA 4.714 4.714 4.147 0.567 RESID 25 (D): C 176.915 176.915 175.984 0.931 RESID 25 (D): CA 55.263 55.263 55.047 0.216 RESID 25 (D): CB 41.924 41.924 40.931 0.993 RESID 25 (D): H 8.344 8.344 7.828 0.516 RESID 26 (D): N 118.495 118.495 123.433 -4.938 RESID 26 (D): HA 4.380 4.380 4.352 0.028 RESID 26 (D): C 175.281 175.281 176.255 -0.974 RESID 26 (D): CA 55.516 55.516 57.465 -1.948 RESID 26 (D): CB 40.022 40.022 41.594 -1.572 RESID 26 (D): H 8.051 8.051 8.288 -0.237 RESID 27 (D): N 116.103 116.103 120.184 -4.081 RESID 27 (D): HA 4.742 4.742 4.504 0.238 RESID 27 (D): C 176.915 176.915 175.952 0.963 RESID 27 (D): CA 52.362 52.362 54.517 -2.155 RESID 27 (D): CB 40.072 40.072 41.358 -1.286 RESID 27 (D): H 7.938 7.938 7.903 0.035 RESID 28 (A): N 124.052 124.052 120.344 3.708 RESID 28 (A): HA 4.417 4.417 4.156 0.261 RESID 28 (A): C 177.373 177.373 177.112 0.261 RESID 28 (A): CA 53.403 53.403 52.864 0.539 RESID 28 (A): CB 19.372 19.372 19.735 -0.363 RESID 28 (A): H 7.744 7.744 7.201 0.543 RESID 29 (T): N 110.406 110.406 109.230 1.176 RESID 29 (T): HA 4.930 4.930 4.596 0.334 RESID 29 (T): C 177.067 177.067 175.297 1.770 RESID 29 (T): CA 59.178 59.178 59.694 -0.516 RESID 29 (T): CB 73.462 73.462 70.835 2.627 RESID 30 (V): N 119.256 119.256 121.265 -2.009 RESID 30 (V): HA 3.444 3.444 3.677 -0.233 RESID 30 (V): C 177.185 177.185 177.582 -0.397 RESID 30 (V): CA 67.625 67.625 66.420 1.205 RESID 30 (V): CB 32.074 32.074 31.548 0.526 RESID 31 (G): N 107.468 107.468 105.872 1.596 RESID 31 (G): C 175.422 175.422 175.601 -0.179 RESID 31 (G): CA 48.664 48.664 47.077 1.587 RESID 31 (G): H 9.272 9.272 8.353 0.919 RESID 32 (D): N 120.430 120.430 122.008 -1.578 RESID 32 (D): HA 4.413 4.413 4.482 -0.069 RESID 32 (D): C 179.301 179.301 178.035 1.266 RESID 32 (D): CA 57.692 57.692 57.463 0.229 RESID 32 (D): CB 41.204 41.204 40.768 0.436 RESID 32 (D): H 7.459 7.459 7.503 -0.044 RESID 33 (V): N 121.415 121.415 119.759 1.656 RESID 33 (V): HA 3.774 3.774 3.843 -0.069 RESID 33 (V): C 178.067 178.067 178.320 -0.253 RESID 33 (V): CA 66.792 66.792 66.299 0.493 RESID 33 (V): CB 31.618 31.618 31.450 0.168 RESID 34 (L): N 118.789 118.789 117.337 1.452 RESID 34 (L): HA 3.990 3.990 3.995 -0.005 RESID 34 (L): C 178.878 178.878 178.739 0.139 RESID 34 (L): CA 58.381 58.381 58.060 0.321 RESID 34 (L): CB 40.896 40.896 40.473 0.423 RESID 35 (R): N 118.530 118.530 119.730 -1.200 RESID 35 (R): HA 3.863 3.863 3.993 -0.130 RESID 35 (R): C 180.276 180.276 178.376 1.900 RESID 35 (R): CA 60.258 60.258 58.453 1.805 RESID 35 (R): CB 30.798 30.798 29.354 1.444 RESID 36 (S): N 117.304 117.304 115.545 1.759 RESID 36 (S): HA 4.392 4.392 4.414 -0.022 RESID 36 (S): C 177.009 177.009 176.508 0.501 RESID 36 (S): CA 62.477 62.477 61.895 0.582 RESID 36 (S): CB 63.051 63.051 63.299 -0.248 RESID 36 (S): H 8.312 8.312 7.758 0.554 RESID 37 (L): N 124.397 124.397 122.027 2.370 RESID 37 (L): HA 4.226 4.226 4.275 -0.049 RESID 37 (L): C 178.642 178.642 178.740 -0.098 RESID 37 (L): CA 58.453 58.453 57.724 0.729 RESID 37 (L): CB 42.606 42.606 41.070 1.536 RESID 38 (E): N 116.114 116.114 118.060 -1.946 RESID 38 (E): HA 3.721 3.721 4.398 -0.677 RESID 38 (E): C 176.950 176.950 178.184 -1.234 RESID 38 (E): CA 61.020 61.020 58.493 2.527 RESID 38 (E): CB 29.735 29.735 29.024 0.711 RESID 38 (E): H 7.766 7.766 7.762 0.004 RESID 39 (A): N 117.203 117.203 121.926 -4.723 RESID 39 (A): HA 4.217 4.217 4.182 0.035 RESID 39 (A): C 178.901 178.901 179.523 -0.622 RESID 39 (A): CA 53.403 53.403 54.527 -1.124 RESID 39 (A): CB 18.828 18.828 18.464 0.364 RESID 39 (A): H 7.402 7.402 7.628 -0.226 RESID 40 (E): N 117.510 117.510 117.458 0.052 RESID 40 (E): HA 4.124 4.124 4.252 -0.128 RESID 40 (E): C 176.386 176.386 177.194 -0.808 RESID 40 (E): CA 57.402 57.402 57.542 -0.140 RESID 40 (E): CB 31.003 31.003 30.779 0.224 RESID 40 (E): H 7.897 7.897 7.963 -0.066 RESID 41 (Y): N 116.741 116.741 120.133 -3.392 RESID 41 (Y): HA 4.645 4.645 4.487 0.158 RESID 41 (Y): C 175.457 175.457 176.778 -1.321 RESID 41 (Y): CA 56.423 56.423 58.217 -1.794 RESID 41 (Y): CB 38.479 38.479 38.095 0.384 RESID 41 (Y): H 7.835 7.835 8.247 -0.412 RESID 42 (D): N 126.302 126.302 126.333 -0.031 RESID 42 (D): HA 4.417 4.417 4.462 -0.045 RESID 42 (D): C 179.254 179.254 177.919 1.335 RESID 42 (D): CA 57.366 57.366 57.764 -0.398 RESID 42 (D): CB 40.246 40.246 41.016 -0.770 RESID 42 (D): H 8.762 8.762 8.733 0.029 RESID 43 (G): N 104.595 104.595 106.412 -1.817 RESID 43 (G): C 173.988 173.988 174.624 -0.636 RESID 43 (G): CA 46.163 46.163 45.702 0.461 RESID 43 (G): H 9.069 9.069 8.674 0.395 RESID 44 (L): N 115.649 115.649 120.078 -4.429 RESID 44 (L): HA 4.322 4.322 4.345 -0.023 RESID 44 (L): C 176.456 176.456 175.725 0.731 RESID 44 (L): CA 53.890 53.890 52.977 0.913 RESID 44 (L): CB 41.668 41.668 42.072 -0.404 RESID 45 (A): N 124.270 124.270 121.895 2.375 RESID 45 (A): HA 3.929 3.929 4.132 -0.203 RESID 45 (A): C 179.042 179.042 177.910 1.132 RESID 45 (A): CA 54.418 54.418 53.025 1.393 RESID 45 (A): CB 17.958 17.958 18.510 -0.552 RESID 45 (A): H 7.330 7.330 7.135 0.195 RESID 46 (G): N 111.754 111.754 113.175 -1.421 RESID 46 (G): C 174.446 174.446 175.176 -0.730 RESID 46 (G): CA 46.018 46.018 46.173 -0.155 RESID 46 (G): H 8.393 8.393 8.666 -0.273 RESID 47 (R): N 116.125 116.125 117.480 -1.355 RESID 47 (R): HA 4.470 4.470 4.583 -0.113 RESID 47 (R): C 175.398 175.398 175.613 -0.215 RESID 47 (R): CA 56.061 56.061 56.789 -0.728 RESID 47 (R): CB 31.618 31.618 30.883 0.735 RESID 48 (L): N 117.031 117.031 113.476 3.555 RESID 48 (L): HA 4.694 4.694 4.851 -0.157 RESID 48 (L): C 176.491 176.491 174.712 1.779 RESID 48 (L): CA 56.051 56.051 54.199 1.852 RESID 48 (L): CB 43.263 43.263 43.323 -0.060 RESID 49 (I): N 118.516 118.516 118.558 -0.042 RESID 49 (I): HA 4.694 4.694 4.599 0.095 RESID 49 (I): C 176.092 176.092 174.228 1.864 RESID 49 (I): CA 59.214 59.214 60.151 -0.937 RESID 49 (I): CB 41.469 41.469 41.542 -0.073 RESID 50 (E): N 127.173 127.173 125.342 1.831 RESID 50 (E): HA 4.498 4.498 4.706 -0.208 RESID 50 (E): C 175.116 175.116 175.744 -0.628 RESID 50 (E): CA 56.169 56.169 54.722 1.447 RESID 50 (E): CB 34.051 34.051 32.396 1.655 RESID 50 (E): H 9.208 9.208 8.276 0.932 RESID 51 (D): N 129.393 129.393 126.543 2.850 RESID 51 (D): HA 4.294 4.294 4.360 -0.066 RESID 51 (D): C 175.986 175.986 176.028 -0.042 RESID 51 (D): CA 55.480 55.480 55.007 0.473 RESID 51 (D): CB 39.612 39.612 40.574 -0.962 RESID 51 (D): H 9.539 9.539 8.928 0.611 RESID 52 (G): N 102.951 102.951 102.646 0.305 RESID 52 (G): C 172.377 172.377 174.012 -1.635 RESID 52 (G): CA 45.800 45.800 45.089 0.711 RESID 52 (G): H 8.255 8.255 8.366 -0.111 RESID 53 (E): N 119.826 119.826 117.912 1.914 RESID 53 (E): HA 4.791 4.791 4.723 0.068 RESID 53 (E): C 174.634 174.634 177.457 -2.823 RESID 53 (E): CA 53.522 53.522 54.403 -0.881 RESID 53 (E): CB 33.433 33.433 31.893 1.540 RESID 53 (E): H 7.542 7.542 7.679 -0.137 RESID 54 (V): N 122.950 122.950 115.263 7.687 RESID 54 (V): HA 3.827 3.827 4.192 -0.365 RESID 54 (V): C 177.173 177.173 176.207 0.966 RESID 54 (V): CA 64.435 64.435 64.352 0.083 RESID 54 (V): CB 31.344 31.344 32.718 -1.374 RESID 55 (K): N 101.377 101.377 115.651 -14.274 RESID 55 (K): HA 4.108 4.108 4.451 -0.343 RESID 55 (K): C 173.830 173.830 173.860 -0.030 RESID 55 (K): CA 55.180 55.180 55.754 -0.574 RESID 55 (K): CB 33.343 33.343 33.246 0.097 RESID 55 (K): H 8.510 8.510 7.884 0.626 RESID 56 (P): HA 4.061 4.061 4.604 -0.543 RESID 56 (P): C 176.656 176.656 176.783 -0.127 RESID 56 (P): CA 64.652 64.652 64.124 0.528 RESID 56 (P): CB 31.622 31.622 32.117 -0.495 RESID 57 (H): N 113.983 113.983 115.781 -1.798 RESID 57 (H): HA 4.136 4.136 4.101 0.035 RESID 57 (H): C 174.364 174.364 174.740 -0.376 RESID 57 (H): CA 58.321 58.321 56.744 1.577 RESID 57 (H): CB 27.884 27.884 29.057 -1.173 RESID 57 (H): H 8.291 8.291 8.836 -0.545 RESID 58 (V): N 122.302 122.302 119.731 2.571 RESID 58 (V): HA 4.132 4.132 4.032 0.100 RESID 58 (V): C 175.351 175.351 174.945 0.406 RESID 58 (V): CA 63.383 63.383 62.981 0.402 RESID 58 (V): CB 31.882 31.882 32.884 -1.002 RESID 59 (N): N 126.310 126.310 126.226 0.084 RESID 59 (N): HA 5.190 5.190 4.933 0.257 RESID 59 (N): C 173.588 173.588 173.636 -0.048 RESID 59 (N): CA 51.879 51.879 52.645 -0.766 RESID 59 (N): CB 40.784 40.784 39.733 1.051 RESID 60 (V): N 124.311 124.311 118.254 6.057 RESID 60 (V): HA 5.247 5.247 4.804 0.443 RESID 60 (V): C 174.893 174.893 174.264 0.629 RESID 60 (V): CA 60.701 60.701 60.514 0.187 RESID 60 (V): CB 33.570 33.570 34.115 -0.545 RESID 61 (L): N 126.125 126.125 123.812 2.313 RESID 61 (L): HA 5.247 5.247 5.012 0.235 RESID 61 (L): C 175.868 175.868 175.639 0.229 RESID 61 (L): CA 52.906 52.906 53.491 -0.585 RESID 61 (L): CB 44.458 44.458 46.425 -1.967 RESID 62 (K): N 121.151 121.151 119.653 1.498 RESID 62 (K): HA 4.877 4.877 4.528 0.349 RESID 62 (K): C 176.139 176.139 176.178 -0.039 RESID 62 (K): CA 54.719 54.719 55.851 -1.132 RESID 62 (K): CB 34.653 34.653 33.758 0.895 RESID 62 (K): H 9.120 9.120 8.491 0.629 RESID 63 (N): N 128.748 128.748 127.267 1.481 RESID 63 (N): HA 4.494 4.494 4.426 0.068 RESID 63 (N): C 175.492 175.492 175.612 -0.120 RESID 63 (N): CA 54.501 54.501 54.018 0.483 RESID 63 (N): CB 37.234 37.234 37.266 -0.032 RESID 64 (G): N 101.502 101.502 102.729 -1.227 RESID 64 (G): C 173.106 173.106 173.818 -0.712 RESID 64 (G): CA 45.764 45.764 45.167 0.597 RESID 64 (G): H 8.052 8.052 8.309 -0.257 RESID 65 (R): N 121.729 121.729 123.108 -1.379 RESID 65 (R): HA 4.689 4.689 4.353 0.336 RESID 65 (R): C 175.328 175.328 175.577 -0.249 RESID 65 (R): CA 54.211 54.211 54.590 -0.379 RESID 65 (R): CB 32.167 32.167 30.880 1.287 RESID 66 (E): N 127.198 127.198 127.887 -0.689 RESID 66 (E): HA 4.409 4.409 4.396 0.013 RESID 66 (E): C 179.312 179.312 177.437 1.875 RESID 66 (E): CA 57.945 57.945 56.263 1.682 RESID 66 (E): CB 29.977 29.977 29.829 0.148 RESID 66 (E): H 9.505 9.505 8.975 0.530 RESID 67 (V): N 117.696 117.696 124.361 -6.665 RESID 67 (V): HA 4.095 4.095 4.140 -0.045 RESID 67 (V): C 179.019 179.019 176.396 2.623 RESID 67 (V): CA 65.160 65.160 64.190 0.970 RESID 67 (V): CB 31.047 31.047 31.451 -0.404 RESID 68 (V): N 121.124 121.124 115.376 5.748 RESID 68 (V): HA 4.014 4.014 3.844 0.170 RESID 68 (V): C 176.104 176.104 176.343 -0.239 RESID 68 (V): CA 64.067 64.067 64.279 -0.212 RESID 68 (V): CB 30.867 30.867 31.027 -0.160 RESID 69 (H): N 117.992 117.992 119.491 -1.499 RESID 69 (H): HA 4.897 4.897 4.547 0.350 RESID 69 (H): C 175.034 175.034 175.574 -0.540 RESID 69 (H): CA 55.734 55.734 57.647 -1.913 RESID 69 (H): CB 30.639 30.639 30.254 0.385 RESID 69 (H): H 7.347 7.347 7.551 -0.204 RESID 70 (L): N 123.360 123.360 113.956 9.404 RESID 70 (L): HA 4.742 4.742 4.690 0.052 RESID 70 (L): C 175.116 175.116 175.849 -0.733 RESID 70 (L): CA 53.631 53.631 52.753 0.878 RESID 70 (L): CB 39.893 39.893 43.933 -4.040 RESID 71 (D): N 120.898 120.898 121.610 -0.712 RESID 71 (D): HA 5.231 5.231 4.550 0.681 RESID 71 (D): C 176.809 176.809 176.065 0.744 RESID 71 (D): CA 53.051 53.051 55.967 -2.916 RESID 71 (D): CB 42.738 42.738 40.666 2.072 RESID 71 (D): H 7.776 7.776 8.394 -0.618 RESID 72 (G): N 107.726 107.726 110.532 -2.806 RESID 72 (G): C 178.008 178.008 175.439 2.569 RESID 72 (G): CA 46.547 46.547 46.221 0.326 RESID 72 (G): H 8.044 8.044 8.452 -0.408 RESID 73 (M): N 126.964 126.964 118.776 8.188 RESID 73 (M): HA 3.943 3.943 4.335 -0.392 RESID 73 (M): C 176.538 176.538 175.541 0.997 RESID 73 (M): CA 57.148 57.148 57.405 -0.257 RESID 73 (M): CB 33.100 33.100 32.844 0.256 RESID 73 (M): H 9.771 9.771 7.946 1.825 RESID 74 (A): N 118.820 118.820 116.820 2.000 RESID 74 (A): HA 4.433 4.433 4.483 -0.050 RESID 74 (A): C 176.198 176.198 176.534 -0.336 RESID 74 (A): CA 51.906 51.906 51.959 -0.053 RESID 74 (A): CB 18.429 18.429 18.739 -0.310 RESID 74 (A): H 7.615 7.615 7.794 -0.179 RESID 75 (T): N 116.102 116.102 114.024 2.078 RESID 75 (T): HA 3.924 3.924 4.216 -0.292 RESID 75 (T): C 172.789 172.789 174.762 -1.973 RESID 75 (T): CA 65.591 65.591 63.804 1.787 RESID 75 (T): CB 69.653 69.653 69.250 0.403 RESID 76 (A): N 100.620 100.620 120.790 -20.170 RESID 76 (A): HA 4.230 4.230 4.329 -0.099 RESID 76 (A): C 176.221 176.221 175.376 0.845 RESID 76 (A): CA 52.133 52.133 51.606 0.527 RESID 76 (A): CB 19.946 19.946 18.801 1.145 RESID 76 (A): H 8.659 8.659 7.980 0.679 RESID 77 (L): N 120.277 120.277 122.829 -2.552 RESID 77 (L): HA 4.624 4.624 4.412 0.212 RESID 77 (L): C 173.435 173.435 175.331 -1.896 RESID 77 (L): CA 53.403 53.403 56.117 -2.714 RESID 77 (L): CB 46.685 46.685 42.119 4.566 RESID 78 (D): N 120.357 120.357 124.488 -4.131 RESID 78 (D): HA 5.043 5.043 4.989 0.054 RESID 78 (D): C 174.634 174.634 175.291 -0.657 RESID 78 (D): CA 52.979 52.979 52.831 0.148 RESID 78 (D): CB 45.522 45.522 44.125 1.397 RESID 78 (D): H 8.944 8.944 8.064 0.880 RESID 79 (D): N 116.839 116.839 117.852 -1.013 RESID 79 (D): HA 4.323 4.323 4.297 0.026 RESID 79 (D): C 177.655 177.655 177.300 0.355 RESID 79 (D): CA 56.459 56.459 55.049 1.410 RESID 79 (D): CB 42.309 42.309 40.642 1.667 RESID 79 (D): H 8.285 8.285 8.534 -0.249 RESID 80 (G): N 115.504 115.504 111.228 4.276 RESID 80 (G): C 174.893 174.893 174.174 0.719 RESID 80 (G): CA 45.111 45.111 45.680 -0.569 RESID 80 (G): H 9.336 9.336 8.510 0.826 RESID 81 (D): N 122.009 122.009 119.991 2.018 RESID 81 (D): HA 4.840 4.840 4.541 0.299 RESID 81 (D): C 174.082 174.082 174.540 -0.458 RESID 81 (D): CA 55.734 55.734 54.678 1.056 RESID 81 (D): CB 42.288 42.288 42.749 -0.461 RESID 81 (D): H 8.211 8.211 7.460 0.751 RESID 82 (A): N 119.417 119.417 124.758 -5.341 RESID 82 (A): HA 5.756 5.756 5.122 0.634 RESID 82 (A): C 177.890 177.890 176.991 0.899 RESID 82 (A): CA 49.353 49.353 50.557 -1.204 RESID 82 (A): CB 20.604 20.604 19.851 0.753 RESID 82 (A): H 8.381 8.381 8.455 -0.074 RESID 83 (V): N 127.546 127.546 125.763 1.783 RESID 83 (V): HA 5.182 5.182 4.063 1.119 RESID 83 (V): C 174.987 174.987 175.154 -0.167 RESID 83 (V): CA 60.084 60.084 62.351 -2.267 RESID 83 (V): CB 33.574 33.574 31.911 1.663 RESID 84 (S): N 121.871 121.871 124.234 -2.363 RESID 84 (S): HA 5.373 5.373 5.178 0.195 RESID 84 (S): C 173.165 173.165 173.493 -0.328 RESID 84 (S): CA 56.967 56.967 57.680 -0.713 RESID 84 (S): CB 65.083 65.083 64.647 0.436 RESID 84 (S): H 8.877 8.877 8.580 0.297 RESID 85 (V): N 122.351 122.351 115.891 6.460 RESID 85 (V): HA 4.844 4.844 4.855 -0.011 RESID 85 (V): C 173.953 173.953 173.655 0.298 RESID 85 (V): CA 61.897 61.897 60.495 1.402 RESID 85 (V): CB 33.433 33.433 35.224 -1.791 RESID 86 (F): N 124.445 124.445 121.169 3.276 RESID 86 (F): HA 5.227 5.227 5.198 0.029 RESID 86 (F): C 173.500 173.500 173.665 -0.165 RESID 86 (F): CA 54.164 54.164 54.601 -0.437 RESID 86 (F): CB 40.707 40.707 41.920 -1.214 RESID 86 (F): H 9.174 9.174 9.192 -0.018 RESID 87 (P): HA 4.424 4.424 3.365 1.059 RESID 87 (P): CA 61.528 61.528 61.044 0.484 RESID 87 (P): CB 29.027 29.027 30.540 -1.513 RESID 88 (P): HA 4.533 4.533 4.543 -0.010 RESID 88 (P): C 177.397 177.397 177.281 0.116 RESID 88 (P): CA 62.767 62.767 62.970 -0.203 RESID 88 (P): CB 32.024 32.024 31.848 0.176 RESID 89 (V): N 122.083 122.083 121.973 0.110 RESID 89 (V): HA 4.002 4.002 4.109 -0.107 RESID 89 (V): C 176.198 176.198 176.431 -0.233 RESID 89 (V): CA 62.544 62.544 62.951 -0.407 RESID 89 (V): CB 32.544 32.544 32.148 0.396 RESID 90 (A): N 127.234 127.234 124.385 2.849 RESID 90 (A): HA 4.331 4.331 4.628 -0.297 RESID 90 (A): C 177.878 177.878 175.988 1.890 RESID 90 (A): CA 52.508 52.508 52.260 0.248 RESID 90 (A): CB 19.263 19.263 20.099 -0.836 RESID 90 (A): H 8.332 8.332 8.000 0.332 RESID 91 (G): N 109.104 109.104 110.023 -0.919 RESID 91 (G): C 173.694 173.694 174.304 -0.610 RESID 91 (G): CA 45.220 45.220 45.146 0.074 RESID 91 (G): H 8.267 8.267 8.538 -0.271 N HA C CA CB H RESID -10 (R): -1.181 0.148 1.513 -0.380 2.418 ----- RESID -9 (D): 2.105 -0.405 1.273 1.271 -1.885 0.412 RESID -8 (Y): -0.497 -0.130 0.084 0.966 -0.342 -0.628 RESID -7 (K): 4.750 -0.231 0.809 1.635 -1.277 0.312 RESID -6 (D): 3.346 ----- ----- ----- ----- -0.061 RESID -3 (D): ----- -0.342 0.448 -1.491 0.174 ----- RESID -2 (K): -0.318 -0.187 1.070 0.136 -0.587 -0.476 RESID -1 (G): 1.128 ----- 0.884 0.695 ----- 0.125 RESID 0 (V): -1.925 0.116 -0.254 0.478 1.556 0.769 RESID 1 (M): -1.063 -0.108 -1.850 -0.114 -0.276 0.392 RESID 2 (E): -2.112 0.479 -0.071 0.271 1.786 0.567 RESID 3 (L): 0.032 0.246 0.593 -0.371 0.396 ----- RESID 4 (E): -0.731 -0.545 -1.643 -0.417 0.763 -0.225 RESID 5 (L): -0.069 0.404 -1.356 -0.937 1.251 ----- RESID 6 (R): -2.832 0.391 -0.287 -0.492 2.475 ----- RESID 7 (F): -3.938 0.358 0.897 0.416 1.085 0.234 RESID 8 (F): -2.900 -0.124 -1.493 0.424 2.444 -1.199 RESID 9 (A): ----- 0.071 ----- -0.904 0.668 ----- RESID 10 (T): ----- -0.063 -0.031 -0.850 0.076 ----- RESID 11 (F): -1.121 0.291 -0.212 -2.039 -0.806 -0.371 RESID 12 (R): 1.381 -0.512 0.342 -0.996 -0.954 ----- RESID 13 (E): 0.015 -0.259 -0.178 0.296 0.676 -0.499 RESID 14 (V): -2.695 -0.142 -0.142 -0.191 0.587 ----- RESID 15 (V): 0.792 -0.442 0.247 1.225 0.466 ----- RESID 16 (G): 0.283 ----- -0.538 -0.667 ----- 0.405 RESID 17 (Q): -2.605 -0.066 -1.239 0.445 1.110 ----- RESID 18 (K): -1.773 -0.393 0.020 1.648 -0.280 -0.126 RESID 19 (S): -1.741 0.646 0.038 -1.162 -1.044 0.052 RESID 20 (I): 2.123 -0.214 -0.267 0.521 0.286 ----- RESID 21 (Y): 0.124 0.083 0.179 0.745 0.536 0.026 RESID 22 (W): -1.926 0.207 -0.283 -1.656 2.742 0.183 RESID 23 (R): 2.206 0.475 0.964 -0.455 -0.721 ----- RESID 24 (V): -2.494 0.213 0.280 -0.323 0.275 ----- RESID 25 (D): 1.707 0.567 0.931 0.216 0.993 0.516 RESID 26 (D): -4.938 0.028 -0.974 -1.948 -1.572 -0.237 RESID 27 (D): -4.081 0.238 0.963 -2.155 -1.286 0.035 RESID 28 (A): 3.708 0.261 0.261 0.539 -0.363 0.543 RESID 29 (T): 1.176 0.334 1.770 -0.516 2.627 ----- RESID 30 (V): -2.009 -0.233 -0.397 1.205 0.526 ----- RESID 31 (G): 1.596 ----- -0.179 1.587 ----- 0.919 RESID 32 (D): -1.578 -0.069 1.266 0.229 0.436 -0.044 RESID 33 (V): 1.656 -0.069 -0.253 0.493 0.168 ----- RESID 34 (L): 1.452 -0.005 0.139 0.321 0.423 ----- RESID 35 (R): -1.200 -0.130 1.900 1.805 1.444 ----- RESID 36 (S): 1.759 -0.022 0.501 0.582 -0.248 0.554 RESID 37 (L): 2.370 -0.049 -0.098 0.729 1.536 ----- RESID 38 (E): -1.946 -0.677 -1.234 2.527 0.711 0.004 RESID 39 (A): -4.723 0.035 -0.622 -1.124 0.364 -0.226 RESID 40 (E): 0.052 -0.128 -0.808 -0.140 0.224 -0.066 RESID 41 (Y): -3.392 0.158 -1.321 -1.794 0.384 -0.412 RESID 42 (D): -0.031 -0.045 1.335 -0.398 -0.770 0.029 RESID 43 (G): -1.817 ----- -0.636 0.461 ----- 0.395 RESID 44 (L): -4.429 -0.023 0.731 0.913 -0.404 ----- RESID 45 (A): 2.375 -0.203 1.132 1.393 -0.552 0.195 RESID 46 (G): -1.421 ----- -0.730 -0.155 ----- -0.273 RESID 47 (R): -1.355 -0.113 -0.215 -0.728 0.735 ----- RESID 48 (L): 3.555 -0.157 1.779 1.852 -0.060 ----- RESID 49 (I): -0.042 0.095 1.864 -0.937 -0.073 ----- RESID 50 (E): 1.831 -0.208 -0.628 1.447 1.655 0.932 RESID 51 (D): 2.850 -0.066 -0.042 0.473 -0.962 0.611 RESID 52 (G): 0.305 ----- -1.635 0.711 ----- -0.111 RESID 53 (E): 1.914 0.068 -2.823 -0.881 1.540 -0.137 RESID 54 (V): 7.687 -0.365 0.966 0.083 -1.374 ----- RESID 55 (K): -14.274 -0.343 -0.030 -0.574 0.097 0.626 RESID 56 (P): ----- -0.543 -0.127 0.528 -0.495 ----- RESID 57 (H): -1.798 0.035 -0.376 1.577 -1.173 -0.545 RESID 58 (V): 2.571 0.100 0.406 0.402 -1.002 ----- RESID 59 (N): 0.084 0.257 -0.048 -0.766 1.051 ----- RESID 60 (V): 6.057 0.443 0.629 0.187 -0.545 ----- RESID 61 (L): 2.313 0.235 0.229 -0.585 -1.967 ----- RESID 62 (K): 1.498 0.349 -0.039 -1.132 0.895 0.629 RESID 63 (N): 1.481 0.068 -0.120 0.483 -0.032 ----- RESID 64 (G): -1.227 ----- -0.712 0.597 ----- -0.257 RESID 65 (R): -1.379 0.336 -0.249 -0.379 1.287 ----- RESID 66 (E): -0.689 0.013 1.875 1.682 0.148 0.530 RESID 67 (V): -6.665 -0.045 2.623 0.970 -0.404 ----- RESID 68 (V): 5.748 0.170 -0.239 -0.212 -0.160 ----- RESID 69 (H): -1.499 0.350 -0.540 -1.913 0.385 -0.204 RESID 70 (L): 9.404 0.052 -0.733 0.878 -4.040 ----- RESID 71 (D): -0.712 0.681 0.744 -2.916 2.072 -0.618 RESID 72 (G): -2.806 ----- 2.569 0.326 ----- -0.408 RESID 73 (M): 8.188 -0.392 0.997 -0.257 0.256 1.825 RESID 74 (A): 2.000 -0.050 -0.336 -0.053 -0.310 -0.179 RESID 75 (T): 2.078 -0.292 -1.973 1.787 0.403 ----- RESID 76 (A): -20.170 -0.099 0.845 0.527 1.145 0.679 RESID 77 (L): -2.552 0.212 -1.896 -2.714 4.566 ----- RESID 78 (D): -4.131 0.054 -0.657 0.148 1.397 0.880 RESID 79 (D): -1.013 0.026 0.355 1.410 1.667 -0.249 RESID 80 (G): 4.276 ----- 0.719 -0.569 ----- 0.826 RESID 81 (D): 2.018 0.299 -0.458 1.056 -0.461 0.751 RESID 82 (A): -5.341 0.634 0.899 -1.204 0.753 -0.074 RESID 83 (V): 1.783 1.119 -0.167 -2.267 1.663 ----- RESID 84 (S): -2.363 0.195 -0.328 -0.713 0.436 0.297 RESID 85 (V): 6.460 -0.011 0.298 1.402 -1.791 ----- RESID 86 (F): 3.276 0.029 -0.165 -0.437 -1.214 -0.018 RESID 87 (P): ----- 1.059 ----- 0.484 -1.513 ----- RESID 88 (P): ----- -0.010 0.116 -0.203 0.176 ----- RESID 89 (V): 0.110 -0.107 -0.233 -0.407 0.396 ----- RESID 90 (A): 2.849 -0.297 1.890 0.248 -0.836 0.332 RESID 91 (G): -0.919 ----- -0.610 0.074 ----- -0.271 DATA CS_STAT_INFO N RMS: 3.907 ppm Count: 94 Average Difference: 0.170 +/- 3.924 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 110 Average Difference: -0.080 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 98 Average Difference: -0.073 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 100 Average Difference: -0.023 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 89 Average Difference: -0.253 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 94 Average Difference: -0.352 +/- 0.638 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.672 -0.508 RESID -11 (G): CA 45.228 45.228 45.306 -0.078 RESID -10 (R): N 120.532 120.532 122.261 -1.729 RESID -10 (R): HA 4.299 4.299 4.510 -0.211 RESID -10 (R): C 175.927 175.927 174.199 1.728 RESID -10 (R): CA 56.069 56.069 54.640 1.429 RESID -10 (R): CB 30.844 30.844 29.223 1.621 RESID -9 (D): N 121.418 121.418 123.875 -2.457 RESID -9 (D): HA 4.572 4.572 4.936 -0.364 RESID -9 (D): C 175.763 175.763 175.809 -0.046 RESID -9 (D): CA 54.247 54.247 53.340 0.907 RESID -9 (D): CB 41.136 41.136 42.673 -1.537 RESID -9 (D): H 8.390 8.390 8.558 -0.168 RESID -8 (Y): N 120.455 120.455 123.610 -3.155 RESID -8 (Y): HA 4.510 4.510 4.250 0.260 RESID -8 (Y): C 175.528 175.528 176.665 -1.137 RESID -8 (Y): CA 57.982 57.982 58.428 -0.446 RESID -8 (Y): CB 38.757 38.757 38.649 0.108 RESID -8 (Y): H 8.019 8.019 8.417 -0.398 RESID -7 (K): N 123.104 123.104 113.025 10.079 RESID -7 (K): HA 4.266 4.266 4.071 0.196 RESID -7 (K): C 176.021 176.021 176.670 -0.649 RESID -7 (K): CA 56.096 56.096 57.255 -1.159 RESID -7 (K): CB 33.332 33.332 29.963 3.369 RESID -7 (K): H 8.163 8.163 7.891 0.272 RESID -6 (D): N 121.396 121.396 118.040 3.356 RESID -6 (D): H 8.237 8.237 8.533 -0.296 RESID -3 (D): HA 4.237 4.237 4.734 -0.497 RESID -3 (D): C 176.256 176.256 177.913 -1.657 RESID -3 (D): CA 54.309 54.309 53.284 1.025 RESID -3 (D): CB 41.158 41.158 42.270 -1.112 RESID -2 (K): N 121.971 121.971 120.957 1.014 RESID -2 (K): HA 4.278 4.278 4.059 0.219 RESID -2 (K): C 177.138 177.138 177.549 -0.411 RESID -2 (K): CA 56.568 56.568 58.705 -2.137 RESID -2 (K): CB 33.057 33.057 32.236 0.821 RESID -2 (K): H 8.011 8.011 8.776 -0.765 RESID -1 (G): N 111.332 111.332 107.657 3.675 RESID -1 (G): C 174.094 174.094 173.498 0.596 RESID -1 (G): CA 45.474 45.474 45.523 -0.049 RESID -1 (G): H 8.542 8.542 8.696 -0.154 RESID 0 (V): N 110.402 110.402 110.142 0.260 RESID 0 (V): HA 5.138 5.138 4.931 0.207 RESID 0 (V): C 173.353 173.353 172.805 0.548 RESID 0 (V): CA 60.193 60.193 59.917 0.276 RESID 0 (V): CB 72.951 72.951 71.642 1.309 RESID 0 (V): H 8.331 8.331 7.385 0.946 RESID 1 (M): N 118.897 118.897 118.562 0.335 RESID 1 (M): HA 4.813 4.813 5.130 -0.317 RESID 1 (M): C 172.295 172.295 173.805 -1.510 RESID 1 (M): CA 54.284 54.284 54.306 -0.022 RESID 1 (M): CB 35.591 35.591 36.906 -1.315 RESID 1 (M): H 9.373 9.373 8.671 0.702 RESID 2 (E): N 122.636 122.636 123.605 -0.969 RESID 2 (E): HA 5.256 5.256 5.249 0.007 RESID 2 (E): C 174.822 174.822 175.615 -0.793 RESID 2 (E): CA 55.480 55.480 54.818 0.662 RESID 2 (E): CB 32.756 32.756 32.085 0.671 RESID 2 (E): H 9.237 9.237 8.735 0.502 RESID 3 (L): N 125.615 125.615 127.307 -1.692 RESID 3 (L): HA 5.114 5.114 4.885 0.229 RESID 3 (L): C 175.434 175.434 175.610 -0.176 RESID 3 (L): CA 52.689 52.689 53.521 -0.832 RESID 3 (L): CB 46.507 46.507 44.510 1.997 RESID 4 (E): N 122.713 122.713 123.543 -0.830 RESID 4 (E): HA 4.459 4.459 4.477 -0.018 RESID 4 (E): C 173.953 173.953 175.633 -1.680 RESID 4 (E): CA 54.465 54.465 54.661 -0.196 RESID 4 (E): CB 31.480 31.480 29.898 1.582 RESID 4 (E): H 8.428 8.428 8.343 0.085 RESID 5 (L): N 128.582 128.582 128.735 -0.153 RESID 5 (L): HA 5.000 5.000 4.662 0.338 RESID 5 (L): C 174.869 174.869 176.301 -1.432 RESID 5 (L): CA 52.387 52.387 53.197 -0.810 RESID 5 (L): CB 42.675 42.675 41.597 1.078 RESID 6 (R): N 120.502 120.502 123.790 -3.288 RESID 6 (R): HA 4.909 4.909 4.249 0.660 RESID 6 (R): C 174.094 174.094 174.213 -0.119 RESID 6 (R): CA 53.958 53.958 55.083 -1.125 RESID 6 (R): CB 33.054 33.054 30.940 2.114 RESID 7 (F): N 118.205 118.205 121.313 -3.108 RESID 7 (F): HA 4.931 4.931 4.446 0.485 RESID 7 (F): C 175.175 175.175 174.408 0.767 RESID 7 (F): CA 57.185 57.185 56.863 0.322 RESID 7 (F): CB 42.438 42.438 41.340 1.098 RESID 7 (F): H 8.097 8.097 7.094 1.003 RESID 8 (F): N 117.421 117.421 120.320 -2.899 RESID 8 (F): HA 4.515 4.515 4.661 -0.146 RESID 8 (F): C 174.270 174.270 175.780 -1.510 RESID 8 (F): CA 57.211 57.211 56.786 0.425 RESID 8 (F): CB 43.500 43.500 41.245 2.255 RESID 8 (F): H 6.785 6.785 7.912 -1.127 RESID 9 (A): HA 4.049 4.049 3.996 0.053 RESID 9 (A): CA 53.403 53.403 54.368 -0.965 RESID 9 (A): CB 17.855 17.855 17.180 0.675 RESID 10 (T): HA 4.049 4.049 4.136 -0.087 RESID 10 (T): C 176.821 176.821 176.863 -0.042 RESID 10 (T): CA 65.403 65.403 66.217 -0.814 RESID 10 (T): CB 68.798 68.798 68.744 0.054 RESID 11 (F): N 116.872 116.872 118.505 -1.633 RESID 11 (F): HA 4.681 4.681 4.303 0.378 RESID 11 (F): C 177.350 177.350 177.691 -0.341 RESID 11 (F): CA 56.351 56.351 58.451 -2.100 RESID 11 (F): CB 36.644 36.644 37.492 -0.848 RESID 11 (F): H 7.454 7.454 7.951 -0.497 RESID 12 (R): N 121.435 121.435 119.869 1.566 RESID 12 (R): HA 3.647 3.647 4.126 -0.479 RESID 12 (R): C 178.114 178.114 177.879 0.235 RESID 12 (R): CA 58.634 58.634 59.736 -1.103 RESID 12 (R): CB 29.291 29.291 30.376 -1.085 RESID 13 (E): N 118.241 118.241 118.416 -0.175 RESID 13 (E): HA 3.910 3.910 4.144 -0.234 RESID 13 (E): C 178.360 178.360 178.475 -0.115 RESID 13 (E): CA 58.743 58.743 58.521 0.222 RESID 13 (E): CB 29.027 29.027 28.479 0.548 RESID 13 (E): H 7.312 7.312 7.856 -0.544 RESID 14 (V): N 116.891 116.891 119.499 -2.608 RESID 14 (V): HA 3.666 3.666 3.806 -0.140 RESID 14 (V): C 177.255 177.255 177.208 0.047 RESID 14 (V): CA 65.337 65.337 65.202 0.135 RESID 14 (V): CB 32.309 32.309 31.779 0.530 RESID 15 (V): N 116.993 116.993 116.785 0.208 RESID 15 (V): HA 3.241 3.241 3.592 -0.351 RESID 15 (V): C 177.067 177.067 176.774 0.293 RESID 15 (V): CA 64.321 64.321 62.770 1.551 RESID 15 (V): CB 31.958 31.958 31.141 0.817 RESID 16 (G): N 107.110 107.110 108.326 -1.216 RESID 16 (G): C 173.459 173.459 173.915 -0.456 RESID 16 (G): CA 44.966 44.966 45.585 -0.619 RESID 16 (G): H 8.054 8.054 7.853 0.201 RESID 17 (Q): N 114.225 114.225 118.699 -4.474 RESID 17 (Q): HA 4.542 4.542 4.656 -0.114 RESID 17 (Q): C 173.435 173.435 174.688 -1.253 RESID 17 (Q): CA 53.885 53.885 54.550 -0.665 RESID 17 (Q): CB 33.085 33.085 32.333 0.752 RESID 18 (K): N 117.725 117.725 119.524 -1.799 RESID 18 (K): HA 3.990 3.990 4.628 -0.638 RESID 18 (K): C 175.880 175.880 175.896 -0.016 RESID 18 (K): CA 58.852 58.852 56.217 2.635 RESID 18 (K): CB 32.822 32.822 33.686 -0.864 RESID 18 (K): H 8.398 8.398 8.422 -0.024 RESID 19 (S): N 111.541 111.541 114.145 -2.604 RESID 19 (S): HA 5.658 5.658 4.903 0.755 RESID 19 (S): C 173.294 173.294 172.888 0.406 RESID 19 (S): CA 56.604 56.604 57.228 -0.624 RESID 19 (S): CB 65.282 65.282 65.942 -0.660 RESID 19 (S): H 7.552 7.552 7.459 0.093 RESID 20 (I): N 119.365 119.365 117.474 1.891 RESID 20 (I): HA 4.531 4.531 4.780 -0.249 RESID 20 (I): C 173.388 173.388 173.416 -0.028 RESID 20 (I): CA 59.497 59.497 59.425 0.072 RESID 20 (I): CB 42.009 42.009 41.092 0.917 RESID 21 (Y): N 121.568 121.568 119.290 2.278 RESID 21 (Y): HA 5.524 5.524 5.406 0.118 RESID 21 (Y): C 175.927 175.927 175.265 0.662 RESID 21 (Y): CA 57.257 57.257 57.481 -0.224 RESID 21 (Y): CB 39.701 39.701 40.080 -0.379 RESID 21 (Y): H 8.568 8.568 8.387 0.181 RESID 22 (W): N 125.691 125.691 127.936 -2.245 RESID 22 (W): HA 5.251 5.251 4.939 0.312 RESID 22 (W): C 174.787 174.787 174.951 -0.164 RESID 22 (W): CA 54.465 54.465 56.412 -1.947 RESID 22 (W): CB 35.215 35.215 32.553 2.662 RESID 22 (W): H 9.178 9.178 9.270 -0.092 RESID 23 (R): N 123.824 123.824 127.300 -3.476 RESID 23 (R): HA 5.406 5.406 4.821 0.585 RESID 23 (R): C 175.927 175.927 175.791 0.136 RESID 23 (R): CA 55.263 55.263 54.991 0.272 RESID 23 (R): CB 30.830 30.830 30.405 0.425 RESID 24 (V): N 118.260 118.260 119.706 -1.446 RESID 24 (V): HA 4.718 4.718 4.890 -0.172 RESID 24 (V): C 174.411 174.411 175.242 -0.831 RESID 24 (V): CA 58.453 58.453 58.819 -0.366 RESID 24 (V): CB 36.137 36.137 35.069 1.068 RESID 25 (D): N 121.307 121.307 118.836 2.471 RESID 25 (D): HA 4.714 4.714 4.753 -0.039 RESID 25 (D): C 176.915 176.915 176.975 -0.060 RESID 25 (D): CA 55.263 55.263 53.630 1.633 RESID 25 (D): CB 41.924 41.924 42.252 -0.328 RESID 25 (D): H 8.344 8.344 8.644 -0.300 RESID 26 (D): N 118.495 118.495 119.124 -0.629 RESID 26 (D): HA 4.380 4.380 4.360 0.020 RESID 26 (D): C 175.281 175.281 176.629 -1.348 RESID 26 (D): CA 55.516 55.516 56.914 -1.398 RESID 26 (D): CB 40.022 40.022 41.142 -1.120 RESID 26 (D): H 8.051 8.051 8.513 -0.462 RESID 27 (D): N 116.103 116.103 118.465 -2.362 RESID 27 (D): HA 4.742 4.742 4.542 0.200 RESID 27 (D): C 176.915 176.915 176.075 0.840 RESID 27 (D): CA 52.362 52.362 54.422 -2.060 RESID 27 (D): CB 40.072 40.072 41.392 -1.320 RESID 27 (D): H 7.938 7.938 7.885 0.053 RESID 28 (A): N 124.052 124.052 121.890 2.162 RESID 28 (A): HA 4.417 4.417 4.272 0.145 RESID 28 (A): C 177.373 177.373 176.528 0.845 RESID 28 (A): CA 53.403 53.403 53.313 0.090 RESID 28 (A): CB 19.372 19.372 19.631 -0.259 RESID 28 (A): H 7.744 7.744 7.369 0.375 RESID 29 (T): N 110.406 110.406 110.672 -0.266 RESID 29 (T): HA 4.930 4.930 4.542 0.388 RESID 29 (T): C 177.067 177.067 175.055 2.012 RESID 29 (T): CA 59.178 59.178 59.066 0.112 RESID 29 (T): CB 73.462 73.462 72.251 1.211 RESID 30 (V): N 119.256 119.256 121.895 -2.639 RESID 30 (V): HA 3.444 3.444 3.685 -0.241 RESID 30 (V): C 177.185 177.185 178.113 -0.928 RESID 30 (V): CA 67.625 67.625 66.949 0.676 RESID 30 (V): CB 32.074 32.074 31.306 0.768 RESID 31 (G): N 107.468 107.468 106.238 1.230 RESID 31 (G): C 175.422 175.422 175.358 0.064 RESID 31 (G): CA 48.664 48.664 47.106 1.558 RESID 31 (G): H 9.272 9.272 8.127 1.145 RESID 32 (D): N 120.430 120.430 122.012 -1.582 RESID 32 (D): HA 4.413 4.413 4.502 -0.089 RESID 32 (D): C 179.301 179.301 177.953 1.348 RESID 32 (D): CA 57.692 57.692 56.956 0.736 RESID 32 (D): CB 41.204 41.204 40.998 0.206 RESID 32 (D): H 7.459 7.459 7.657 -0.198 RESID 33 (V): N 121.415 121.415 120.215 1.200 RESID 33 (V): HA 3.774 3.774 3.803 -0.029 RESID 33 (V): C 178.067 178.067 178.295 -0.228 RESID 33 (V): CA 66.792 66.792 66.770 0.022 RESID 33 (V): CB 31.618 31.618 31.796 -0.178 RESID 34 (L): N 118.789 118.789 117.305 1.484 RESID 34 (L): HA 3.990 3.990 4.076 -0.086 RESID 34 (L): C 178.878 178.878 178.525 0.353 RESID 34 (L): CA 58.381 58.381 58.062 0.319 RESID 34 (L): CB 40.896 40.896 40.696 0.200 RESID 35 (R): N 118.530 118.530 119.571 -1.041 RESID 35 (R): HA 3.863 3.863 4.040 -0.177 RESID 35 (R): C 180.276 180.276 178.734 1.542 RESID 35 (R): CA 60.258 60.258 58.678 1.580 RESID 35 (R): CB 30.798 30.798 29.121 1.677 RESID 36 (S): N 117.304 117.304 115.951 1.353 RESID 36 (S): HA 4.392 4.392 4.424 -0.032 RESID 36 (S): C 177.009 177.009 176.325 0.684 RESID 36 (S): CA 62.477 62.477 61.831 0.646 RESID 36 (S): CB 63.051 63.051 63.546 -0.495 RESID 36 (S): H 8.312 8.312 7.672 0.640 RESID 37 (L): N 124.397 124.397 122.132 2.265 RESID 37 (L): HA 4.226 4.226 4.143 0.083 RESID 37 (L): C 178.642 178.642 178.490 0.152 RESID 37 (L): CA 58.453 58.453 57.649 0.804 RESID 37 (L): CB 42.606 42.606 41.294 1.312 RESID 38 (E): N 116.114 116.114 118.044 -1.930 RESID 38 (E): HA 3.721 3.721 4.413 -0.692 RESID 38 (E): C 176.950 176.950 178.261 -1.311 RESID 38 (E): CA 61.020 61.020 58.569 2.451 RESID 38 (E): CB 29.735 29.735 28.895 0.840 RESID 38 (E): H 7.766 7.766 7.864 -0.098 RESID 39 (A): N 117.203 117.203 121.483 -4.280 RESID 39 (A): HA 4.217 4.217 4.193 0.024 RESID 39 (A): C 178.901 178.901 178.859 0.042 RESID 39 (A): CA 53.403 53.403 54.449 -1.046 RESID 39 (A): CB 18.828 18.828 18.380 0.448 RESID 39 (A): H 7.402 7.402 7.750 -0.348 RESID 40 (E): N 117.510 117.510 117.606 -0.096 RESID 40 (E): HA 4.124 4.124 4.280 -0.156 RESID 40 (E): C 176.386 176.386 176.922 -0.536 RESID 40 (E): CA 57.402 57.402 57.284 0.118 RESID 40 (E): CB 31.003 31.003 30.645 0.358 RESID 40 (E): H 7.897 7.897 7.746 0.151 RESID 41 (Y): N 116.741 116.741 120.534 -3.793 RESID 41 (Y): HA 4.645 4.645 4.480 0.165 RESID 41 (Y): C 175.457 175.457 176.612 -1.155 RESID 41 (Y): CA 56.423 56.423 57.792 -1.369 RESID 41 (Y): CB 38.479 38.479 37.436 1.043 RESID 41 (Y): H 7.835 7.835 8.383 -0.548 RESID 42 (D): N 126.302 126.302 124.702 1.600 RESID 42 (D): HA 4.417 4.417 4.401 0.016 RESID 42 (D): C 179.254 179.254 177.829 1.425 RESID 42 (D): CA 57.366 57.366 56.253 1.113 RESID 42 (D): CB 40.246 40.246 40.605 -0.359 RESID 42 (D): H 8.762 8.762 8.446 0.316 RESID 43 (G): N 104.595 104.595 107.374 -2.779 RESID 43 (G): C 173.988 173.988 174.589 -0.601 RESID 43 (G): CA 46.163 46.163 45.782 0.381 RESID 43 (G): H 9.069 9.069 8.631 0.438 RESID 44 (L): N 115.649 115.649 119.430 -3.781 RESID 44 (L): HA 4.322 4.322 4.346 -0.024 RESID 44 (L): C 176.456 176.456 175.791 0.665 RESID 44 (L): CA 53.890 53.890 53.009 0.881 RESID 44 (L): CB 41.668 41.668 42.448 -0.780 RESID 45 (A): N 124.270 124.270 122.377 1.893 RESID 45 (A): HA 3.929 3.929 4.170 -0.241 RESID 45 (A): C 179.042 179.042 178.247 0.795 RESID 45 (A): CA 54.418 54.418 53.399 1.019 RESID 45 (A): CB 17.958 17.958 18.185 -0.227 RESID 45 (A): H 7.330 7.330 7.258 0.072 RESID 46 (G): N 111.754 111.754 114.846 -3.092 RESID 46 (G): C 174.446 174.446 175.403 -0.957 RESID 46 (G): CA 46.018 46.018 46.475 -0.457 RESID 46 (G): H 8.393 8.393 8.490 -0.097 RESID 47 (R): N 116.125 116.125 119.597 -3.472 RESID 47 (R): HA 4.470 4.470 4.482 -0.012 RESID 47 (R): C 175.398 175.398 177.232 -1.834 RESID 47 (R): CA 56.061 56.061 58.103 -2.042 RESID 47 (R): CB 31.618 31.618 31.025 0.593 RESID 48 (L): N 117.031 117.031 113.722 3.309 RESID 48 (L): HA 4.694 4.694 4.739 -0.045 RESID 48 (L): C 176.491 176.491 175.228 1.263 RESID 48 (L): CA 56.051 56.051 55.056 0.995 RESID 48 (L): CB 43.263 43.263 42.688 0.575 RESID 49 (I): N 118.516 118.516 118.455 0.061 RESID 49 (I): HA 4.694 4.694 4.711 -0.017 RESID 49 (I): C 176.092 176.092 173.638 2.454 RESID 49 (I): CA 59.214 59.214 60.148 -0.934 RESID 49 (I): CB 41.469 41.469 41.519 -0.050 RESID 50 (E): N 127.173 127.173 124.396 2.777 RESID 50 (E): HA 4.498 4.498 4.638 -0.140 RESID 50 (E): C 175.116 175.116 175.105 0.011 RESID 50 (E): CA 56.169 56.169 55.505 0.664 RESID 50 (E): CB 34.051 34.051 34.085 -0.034 RESID 50 (E): H 9.208 9.208 8.429 0.779 RESID 51 (D): N 129.393 129.393 126.446 2.947 RESID 51 (D): HA 4.294 4.294 4.357 -0.063 RESID 51 (D): C 175.986 175.986 175.538 0.448 RESID 51 (D): CA 55.480 55.480 55.450 0.029 RESID 51 (D): CB 39.612 39.612 40.367 -0.755 RESID 51 (D): H 9.539 9.539 8.906 0.633 RESID 52 (G): N 102.951 102.951 102.751 0.200 RESID 52 (G): C 172.377 172.377 174.256 -1.879 RESID 52 (G): CA 45.800 45.800 45.405 0.395 RESID 52 (G): H 8.255 8.255 8.361 -0.106 RESID 53 (E): N 119.826 119.826 119.446 0.380 RESID 53 (E): HA 4.791 4.791 4.670 0.120 RESID 53 (E): C 174.634 174.634 177.601 -2.967 RESID 53 (E): CA 53.522 53.522 54.719 -1.197 RESID 53 (E): CB 33.433 33.433 31.184 2.249 RESID 53 (E): H 7.542 7.542 7.640 -0.098 RESID 54 (V): N 122.950 122.950 112.221 10.729 RESID 54 (V): HA 3.827 3.827 3.946 -0.119 RESID 54 (V): C 177.173 177.173 176.024 1.149 RESID 54 (V): CA 64.435 64.435 64.437 -0.002 RESID 54 (V): CB 31.344 31.344 32.412 -1.068 RESID 55 (K): N 101.377 101.377 115.690 -14.313 RESID 55 (K): HA 4.108 4.108 4.450 -0.342 RESID 55 (K): C 173.830 173.830 173.821 0.009 RESID 55 (K): CA 55.180 55.180 55.655 -0.475 RESID 55 (K): CB 33.343 33.343 33.373 -0.030 RESID 55 (K): H 8.510 8.510 7.617 0.893 RESID 56 (P): HA 4.061 4.061 4.542 -0.481 RESID 56 (P): C 176.656 176.656 176.963 -0.307 RESID 56 (P): CA 64.652 64.652 64.366 0.286 RESID 56 (P): CB 31.622 31.622 31.581 0.041 RESID 57 (H): N 113.983 113.983 114.036 -0.053 RESID 57 (H): HA 4.136 4.136 4.067 0.069 RESID 57 (H): C 174.364 174.364 174.761 -0.397 RESID 57 (H): CA 58.321 58.321 57.085 1.236 RESID 57 (H): CB 27.884 27.884 28.851 -0.967 RESID 57 (H): H 8.291 8.291 8.778 -0.487 RESID 58 (V): N 122.302 122.302 120.559 1.743 RESID 58 (V): HA 4.132 4.132 3.989 0.143 RESID 58 (V): C 175.351 175.351 175.195 0.156 RESID 58 (V): CA 63.383 63.383 62.387 0.996 RESID 58 (V): CB 31.882 31.882 32.442 -0.560 RESID 59 (N): N 126.310 126.310 128.763 -2.453 RESID 59 (N): HA 5.190 5.190 4.863 0.327 RESID 59 (N): C 173.588 173.588 173.908 -0.320 RESID 59 (N): CA 51.879 51.879 52.369 -0.490 RESID 59 (N): CB 40.784 40.784 39.299 1.485 RESID 60 (V): N 124.311 124.311 119.828 4.483 RESID 60 (V): HA 5.247 5.247 4.859 0.388 RESID 60 (V): C 174.893 174.893 174.382 0.511 RESID 60 (V): CA 60.701 60.701 60.320 0.381 RESID 60 (V): CB 33.570 33.570 33.229 0.341 RESID 61 (L): N 126.125 126.125 126.065 0.060 RESID 61 (L): HA 5.247 5.247 4.930 0.317 RESID 61 (L): C 175.868 175.868 175.512 0.356 RESID 61 (L): CA 52.906 52.906 54.002 -1.096 RESID 61 (L): CB 44.458 44.458 45.908 -1.450 RESID 62 (K): N 121.151 121.151 122.215 -1.064 RESID 62 (K): HA 4.877 4.877 4.874 0.003 RESID 62 (K): C 176.139 176.139 176.769 -0.630 RESID 62 (K): CA 54.719 54.719 54.286 0.433 RESID 62 (K): CB 34.653 34.653 33.145 1.508 RESID 62 (K): H 9.120 9.120 8.812 0.308 RESID 63 (N): N 128.748 128.748 126.335 2.413 RESID 63 (N): HA 4.494 4.494 4.409 0.085 RESID 63 (N): C 175.492 175.492 175.105 0.387 RESID 63 (N): CA 54.501 54.501 54.579 -0.078 RESID 63 (N): CB 37.234 37.234 37.678 -0.444 RESID 64 (G): N 101.502 101.502 103.915 -2.413 RESID 64 (G): C 173.106 173.106 173.750 -0.644 RESID 64 (G): CA 45.764 45.764 45.013 0.751 RESID 64 (G): H 8.052 8.052 8.582 -0.530 RESID 65 (R): N 121.729 121.729 123.288 -1.559 RESID 65 (R): HA 4.689 4.689 4.421 0.268 RESID 65 (R): C 175.328 175.328 175.246 0.082 RESID 65 (R): CA 54.211 54.211 54.953 -0.742 RESID 65 (R): CB 32.167 32.167 30.782 1.385 RESID 66 (E): N 127.198 127.198 129.074 -1.876 RESID 66 (E): HA 4.409 4.409 4.350 0.059 RESID 66 (E): C 179.312 179.312 177.407 1.905 RESID 66 (E): CA 57.945 57.945 56.552 1.393 RESID 66 (E): CB 29.977 29.977 30.017 -0.040 RESID 66 (E): H 9.505 9.505 9.052 0.453 RESID 67 (V): N 117.696 117.696 124.548 -6.852 RESID 67 (V): HA 4.095 4.095 4.053 0.042 RESID 67 (V): C 179.019 179.019 176.129 2.890 RESID 67 (V): CA 65.160 65.160 63.442 1.718 RESID 67 (V): CB 31.047 31.047 30.976 0.071 RESID 68 (V): N 121.124 121.124 113.215 7.909 RESID 68 (V): HA 4.014 4.014 3.867 0.147 RESID 68 (V): C 176.104 176.104 176.490 -0.386 RESID 68 (V): CA 64.067 64.067 63.776 0.291 RESID 68 (V): CB 30.867 30.867 31.568 -0.701 RESID 69 (H): N 117.992 117.992 117.788 0.204 RESID 69 (H): HA 4.897 4.897 4.559 0.338 RESID 69 (H): C 175.034 175.034 175.423 -0.389 RESID 69 (H): CA 55.734 55.734 57.781 -2.047 RESID 69 (H): CB 30.639 30.639 30.460 0.179 RESID 69 (H): H 7.347 7.347 7.854 -0.507 RESID 70 (L): N 123.360 123.360 115.759 7.601 RESID 70 (L): HA 4.742 4.742 4.765 -0.023 RESID 70 (L): C 175.116 175.116 175.678 -0.562 RESID 70 (L): CA 53.631 53.631 52.337 1.294 RESID 70 (L): CB 39.893 39.893 43.574 -3.681 RESID 71 (D): N 120.898 120.898 121.494 -0.596 RESID 71 (D): HA 5.231 5.231 4.501 0.730 RESID 71 (D): C 176.809 176.809 176.123 0.686 RESID 71 (D): CA 53.051 53.051 56.277 -3.226 RESID 71 (D): CB 42.738 42.738 40.442 2.296 RESID 71 (D): H 7.776 7.776 8.404 -0.628 RESID 72 (G): N 107.726 107.726 111.145 -3.419 RESID 72 (G): C 178.008 178.008 175.252 2.756 RESID 72 (G): CA 46.547 46.547 46.348 0.199 RESID 72 (G): H 8.044 8.044 8.449 -0.405 RESID 73 (M): N 126.964 126.964 118.299 8.665 RESID 73 (M): HA 3.943 3.943 4.462 -0.519 RESID 73 (M): C 176.538 176.538 175.534 1.004 RESID 73 (M): CA 57.148 57.148 56.046 1.102 RESID 73 (M): CB 33.100 33.100 32.411 0.689 RESID 73 (M): H 9.771 9.771 7.944 1.827 RESID 74 (A): N 118.820 118.820 118.287 0.533 RESID 74 (A): HA 4.433 4.433 4.503 -0.070 RESID 74 (A): C 176.198 176.198 176.551 -0.353 RESID 74 (A): CA 51.906 51.906 52.127 -0.221 RESID 74 (A): CB 18.429 18.429 18.800 -0.371 RESID 74 (A): H 7.615 7.615 7.680 -0.065 RESID 75 (T): N 116.102 116.102 115.416 0.686 RESID 75 (T): HA 3.924 3.924 4.286 -0.362 RESID 75 (T): C 172.789 172.789 175.116 -2.327 RESID 75 (T): CA 65.591 65.591 63.594 1.997 RESID 75 (T): CB 69.653 69.653 69.556 0.097 RESID 76 (A): N 100.620 100.620 121.514 -20.894 RESID 76 (A): HA 4.230 4.230 4.421 -0.191 RESID 76 (A): C 176.221 176.221 175.874 0.347 RESID 76 (A): CA 52.133 52.133 51.716 0.417 RESID 76 (A): CB 19.946 19.946 19.034 0.912 RESID 76 (A): H 8.659 8.659 7.901 0.758 RESID 77 (L): N 120.277 120.277 121.516 -1.239 RESID 77 (L): HA 4.624 4.624 4.619 0.005 RESID 77 (L): C 173.435 173.435 176.170 -2.735 RESID 77 (L): CA 53.403 53.403 55.036 -1.633 RESID 77 (L): CB 46.685 46.685 42.907 3.778 RESID 78 (D): N 120.357 120.357 118.696 1.661 RESID 78 (D): HA 5.043 5.043 4.757 0.286 RESID 78 (D): C 174.634 174.634 174.243 0.391 RESID 78 (D): CA 52.979 52.979 52.975 0.004 RESID 78 (D): CB 45.522 45.522 43.730 1.792 RESID 78 (D): H 8.944 8.944 8.215 0.729 RESID 79 (D): N 116.839 116.839 120.451 -3.612 RESID 79 (D): HA 4.323 4.323 4.396 -0.073 RESID 79 (D): C 177.655 177.655 177.337 0.318 RESID 79 (D): CA 56.459 56.459 56.221 0.238 RESID 79 (D): CB 42.309 42.309 40.857 1.452 RESID 79 (D): H 8.285 8.285 8.620 -0.335 RESID 80 (G): N 115.504 115.504 114.764 0.740 RESID 80 (G): C 174.893 174.893 174.361 0.532 RESID 80 (G): CA 45.111 45.111 45.021 0.090 RESID 80 (G): H 9.336 9.336 8.533 0.803 RESID 81 (D): N 122.009 122.009 123.403 -1.394 RESID 81 (D): HA 4.840 4.840 4.701 0.139 RESID 81 (D): C 174.082 174.082 175.441 -1.359 RESID 81 (D): CA 55.734 55.734 54.419 1.315 RESID 81 (D): CB 42.288 42.288 41.331 0.957 RESID 81 (D): H 8.211 8.211 7.745 0.466 RESID 82 (A): N 119.417 119.417 127.262 -7.845 RESID 82 (A): HA 5.756 5.756 4.666 1.090 RESID 82 (A): C 177.890 177.890 176.254 1.636 RESID 82 (A): CA 49.353 49.353 51.659 -2.306 RESID 82 (A): CB 20.604 20.604 19.877 0.727 RESID 82 (A): H 8.381 8.381 8.536 -0.155 RESID 83 (V): N 127.546 127.546 125.381 2.165 RESID 83 (V): HA 5.182 5.182 4.524 0.658 RESID 83 (V): C 174.987 174.987 175.476 -0.489 RESID 83 (V): CA 60.084 60.084 61.356 -1.272 RESID 83 (V): CB 33.574 33.574 32.721 0.853 RESID 84 (S): N 121.871 121.871 124.065 -2.194 RESID 84 (S): HA 5.373 5.373 5.108 0.265 RESID 84 (S): C 173.165 173.165 173.356 -0.191 RESID 84 (S): CA 56.967 56.967 58.319 -1.352 RESID 84 (S): CB 65.083 65.083 64.586 0.497 RESID 84 (S): H 8.877 8.877 8.330 0.547 RESID 85 (V): N 122.351 122.351 116.637 5.714 RESID 85 (V): HA 4.844 4.844 5.047 -0.203 RESID 85 (V): C 173.953 173.953 173.563 0.390 RESID 85 (V): CA 61.897 61.897 60.140 1.757 RESID 85 (V): CB 33.433 33.433 35.058 -1.625 RESID 86 (F): N 124.445 124.445 120.710 3.735 RESID 86 (F): HA 5.227 5.227 5.104 0.123 RESID 86 (F): C 173.500 173.500 173.541 -0.041 RESID 86 (F): CA 54.164 54.164 54.834 -0.670 RESID 86 (F): CB 40.707 40.707 42.117 -1.410 RESID 86 (F): H 9.174 9.174 9.000 0.174 RESID 87 (P): HA 4.424 4.424 3.277 1.147 RESID 87 (P): CA 61.528 61.528 61.119 0.409 RESID 87 (P): CB 29.027 29.027 30.625 -1.597 RESID 88 (P): HA 4.533 4.533 4.495 0.038 RESID 88 (P): C 177.397 177.397 176.457 0.940 RESID 88 (P): CA 62.767 62.767 62.810 -0.043 RESID 88 (P): CB 32.024 32.024 31.735 0.289 RESID 89 (V): N 122.083 122.083 121.980 0.103 RESID 89 (V): HA 4.002 4.002 4.512 -0.510 RESID 89 (V): C 176.198 176.198 174.245 1.953 RESID 89 (V): CA 62.544 62.544 60.440 2.104 RESID 89 (V): CB 32.544 32.544 32.469 0.075 RESID 90 (A): N 127.234 127.234 128.235 -1.001 RESID 90 (A): HA 4.331 4.331 4.856 -0.525 RESID 90 (A): C 177.878 177.878 177.322 0.556 RESID 90 (A): CA 52.508 52.508 52.318 0.190 RESID 90 (A): CB 19.263 19.263 20.810 -1.547 RESID 90 (A): H 8.332 8.332 8.425 -0.093 RESID 91 (G): N 109.104 109.104 110.258 -1.154 RESID 91 (G): C 173.694 173.694 174.871 -1.177 RESID 91 (G): CA 45.220 45.220 45.041 0.179 RESID 91 (G): H 8.267 8.267 8.532 -0.265 N HA C CA CB H RESID -10 (R): -1.729 -0.211 1.728 1.429 1.621 ----- RESID -9 (D): -2.457 -0.364 -0.046 0.907 -1.537 -0.168 RESID -8 (Y): -3.155 0.260 -1.137 -0.446 0.108 -0.398 RESID -7 (K): 10.079 0.196 -0.649 -1.159 3.369 0.272 RESID -6 (D): 3.356 ----- ----- ----- ----- -0.296 RESID -3 (D): ----- -0.497 -1.657 1.025 -1.112 ----- RESID -2 (K): 1.014 0.219 -0.411 -2.137 0.821 -0.765 RESID -1 (G): 3.675 ----- 0.596 -0.049 ----- -0.154 RESID 0 (V): 0.260 0.207 0.548 0.276 1.309 0.946 RESID 1 (M): 0.335 -0.317 -1.510 -0.022 -1.315 0.702 RESID 2 (E): -0.969 0.007 -0.793 0.662 0.671 0.502 RESID 3 (L): -1.692 0.229 -0.176 -0.832 1.997 ----- RESID 4 (E): -0.830 -0.018 -1.680 -0.196 1.582 0.085 RESID 5 (L): -0.153 0.338 -1.432 -0.810 1.078 ----- RESID 6 (R): -3.288 0.660 -0.119 -1.125 2.114 ----- RESID 7 (F): -3.108 0.485 0.767 0.322 1.098 1.003 RESID 8 (F): -2.899 -0.146 -1.510 0.425 2.255 -1.127 RESID 9 (A): ----- 0.053 ----- -0.965 0.675 ----- RESID 10 (T): ----- -0.087 -0.042 -0.814 0.054 ----- RESID 11 (F): -1.633 0.378 -0.341 -2.100 -0.848 -0.497 RESID 12 (R): 1.566 -0.479 0.235 -1.103 -1.085 ----- RESID 13 (E): -0.175 -0.234 -0.115 0.222 0.548 -0.544 RESID 14 (V): -2.608 -0.140 0.047 0.135 0.530 ----- RESID 15 (V): 0.208 -0.351 0.293 1.551 0.817 ----- RESID 16 (G): -1.216 ----- -0.456 -0.619 ----- 0.201 RESID 17 (Q): -4.474 -0.114 -1.253 -0.665 0.752 ----- RESID 18 (K): -1.799 -0.638 -0.016 2.635 -0.864 -0.024 RESID 19 (S): -2.604 0.755 0.406 -0.624 -0.660 0.093 RESID 20 (I): 1.891 -0.249 -0.028 0.072 0.917 ----- RESID 21 (Y): 2.278 0.118 0.662 -0.224 -0.379 0.181 RESID 22 (W): -2.245 0.312 -0.164 -1.947 2.662 -0.092 RESID 23 (R): -3.476 0.585 0.136 0.272 0.425 ----- RESID 24 (V): -1.446 -0.172 -0.831 -0.366 1.068 ----- RESID 25 (D): 2.471 -0.039 -0.060 1.633 -0.328 -0.300 RESID 26 (D): -0.629 0.020 -1.348 -1.398 -1.120 -0.462 RESID 27 (D): -2.362 0.200 0.840 -2.060 -1.320 0.053 RESID 28 (A): 2.162 0.145 0.845 0.090 -0.259 0.375 RESID 29 (T): -0.266 0.388 2.012 0.112 1.211 ----- RESID 30 (V): -2.639 -0.241 -0.928 0.676 0.768 ----- RESID 31 (G): 1.230 ----- 0.064 1.558 ----- 1.145 RESID 32 (D): -1.582 -0.089 1.348 0.736 0.206 -0.198 RESID 33 (V): 1.200 -0.029 -0.228 0.022 -0.178 ----- RESID 34 (L): 1.484 -0.086 0.353 0.319 0.200 ----- RESID 35 (R): -1.041 -0.177 1.542 1.580 1.677 ----- RESID 36 (S): 1.353 -0.032 0.684 0.646 -0.495 0.640 RESID 37 (L): 2.265 0.083 0.152 0.804 1.312 ----- RESID 38 (E): -1.930 -0.692 -1.311 2.451 0.840 -0.098 RESID 39 (A): -4.280 0.024 0.042 -1.046 0.448 -0.348 RESID 40 (E): -0.096 -0.156 -0.536 0.118 0.358 0.151 RESID 41 (Y): -3.793 0.165 -1.155 -1.369 1.043 -0.548 RESID 42 (D): 1.600 0.016 1.425 1.113 -0.359 0.316 RESID 43 (G): -2.779 ----- -0.601 0.381 ----- 0.438 RESID 44 (L): -3.781 -0.024 0.665 0.881 -0.780 ----- RESID 45 (A): 1.893 -0.241 0.795 1.019 -0.227 0.072 RESID 46 (G): -3.092 ----- -0.957 -0.457 ----- -0.097 RESID 47 (R): -3.472 -0.012 -1.834 -2.042 0.593 ----- RESID 48 (L): 3.309 -0.045 1.263 0.995 0.575 ----- RESID 49 (I): 0.061 -0.017 2.454 -0.934 -0.050 ----- RESID 50 (E): 2.777 -0.140 0.011 0.664 -0.034 0.779 RESID 51 (D): 2.947 -0.063 0.448 0.029 -0.755 0.633 RESID 52 (G): 0.200 ----- -1.879 0.395 ----- -0.106 RESID 53 (E): 0.380 0.120 -2.967 -1.197 2.249 -0.098 RESID 54 (V): 10.729 -0.119 1.149 -0.002 -1.068 ----- RESID 55 (K): -14.313 -0.342 0.009 -0.475 -0.030 0.893 RESID 56 (P): ----- -0.481 -0.307 0.286 0.041 ----- RESID 57 (H): -0.053 0.069 -0.397 1.236 -0.967 -0.487 RESID 58 (V): 1.743 0.143 0.156 0.996 -0.560 ----- RESID 59 (N): -2.453 0.327 -0.320 -0.490 1.485 ----- RESID 60 (V): 4.483 0.388 0.511 0.381 0.341 ----- RESID 61 (L): 0.060 0.317 0.356 -1.096 -1.450 ----- RESID 62 (K): -1.064 0.003 -0.630 0.433 1.508 0.308 RESID 63 (N): 2.413 0.085 0.387 -0.078 -0.444 ----- RESID 64 (G): -2.413 ----- -0.644 0.751 ----- -0.530 RESID 65 (R): -1.559 0.268 0.082 -0.742 1.385 ----- RESID 66 (E): -1.876 0.059 1.905 1.393 -0.040 0.453 RESID 67 (V): -6.852 0.042 2.890 1.718 0.071 ----- RESID 68 (V): 7.909 0.147 -0.386 0.291 -0.701 ----- RESID 69 (H): 0.204 0.338 -0.389 -2.047 0.179 -0.507 RESID 70 (L): 7.601 -0.023 -0.562 1.294 -3.681 ----- RESID 71 (D): -0.596 0.730 0.686 -3.226 2.296 -0.628 RESID 72 (G): -3.419 ----- 2.756 0.199 ----- -0.405 RESID 73 (M): 8.665 -0.519 1.004 1.102 0.689 1.827 RESID 74 (A): 0.533 -0.070 -0.353 -0.221 -0.371 -0.065 RESID 75 (T): 0.686 -0.362 -2.327 1.997 0.097 ----- RESID 76 (A): -20.894 -0.191 0.347 0.417 0.912 0.758 RESID 77 (L): -1.239 0.005 -2.735 -1.633 3.778 ----- RESID 78 (D): 1.661 0.286 0.391 0.004 1.792 0.729 RESID 79 (D): -3.612 -0.073 0.318 0.238 1.452 -0.335 RESID 80 (G): 0.740 ----- 0.532 0.090 ----- 0.803 RESID 81 (D): -1.394 0.139 -1.359 1.315 0.957 0.466 RESID 82 (A): -7.845 1.090 1.636 -2.306 0.727 -0.155 RESID 83 (V): 2.165 0.658 -0.489 -1.272 0.853 ----- RESID 84 (S): -2.194 0.265 -0.191 -1.352 0.497 0.547 RESID 85 (V): 5.714 -0.203 0.390 1.757 -1.625 ----- RESID 86 (F): 3.735 0.123 -0.041 -0.670 -1.410 0.174 RESID 87 (P): ----- 1.147 ----- 0.409 -1.597 ----- RESID 88 (P): ----- 0.038 0.940 -0.043 0.289 ----- RESID 89 (V): 0.103 -0.510 1.953 2.104 0.075 ----- RESID 90 (A): -1.001 -0.525 0.556 0.190 -1.547 -0.093 RESID 91 (G): -1.154 ----- -1.177 0.179 ----- -0.265 DATA CS_STAT_INFO N RMS: 4.131 ppm Count: 94 Average Difference: 0.409 +/- 4.133 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 110 Average Difference: -0.079 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 98 Average Difference: 0.017 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 100 Average Difference: -0.025 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 89 Average Difference: -0.317 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 94 Average Difference: -0.399 +/- 0.707 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 175.069 -0.905 RESID -11 (G): CA 45.228 45.228 45.072 0.156 RESID -10 (R): N 120.532 120.532 119.108 1.424 RESID -10 (R): HA 4.299 4.299 3.966 0.333 RESID -10 (R): C 175.927 175.927 177.240 -1.313 RESID -10 (R): CA 56.069 56.069 56.795 -0.726 RESID -10 (R): CB 30.844 30.844 29.577 1.267 RESID -9 (D): N 121.418 121.418 117.216 4.202 RESID -9 (D): HA 4.572 4.572 4.684 -0.112 RESID -9 (D): C 175.763 175.763 177.788 -2.025 RESID -9 (D): CA 54.247 54.247 56.416 -2.169 RESID -9 (D): CB 41.136 41.136 40.998 0.139 RESID -9 (D): H 8.390 8.390 8.409 -0.019 RESID -8 (Y): N 120.455 120.455 113.533 6.922 RESID -8 (Y): HA 4.510 4.510 4.008 0.502 RESID -8 (Y): C 175.528 175.528 175.753 -0.225 RESID -8 (Y): CA 57.982 57.982 60.739 -2.757 RESID -8 (Y): CB 38.757 38.757 36.746 2.011 RESID -8 (Y): H 8.019 8.019 7.491 0.528 RESID -7 (K): N 123.104 123.104 121.567 1.537 RESID -7 (K): HA 4.266 4.266 4.550 -0.284 RESID -7 (K): C 176.021 176.021 175.484 0.537 RESID -7 (K): CA 56.096 56.096 55.426 0.670 RESID -7 (K): CB 33.332 33.332 33.612 -0.280 RESID -7 (K): H 8.163 8.163 7.997 0.166 RESID -6 (D): N 121.396 121.396 119.632 1.764 RESID -6 (D): H 8.237 8.237 8.447 -0.209 RESID -3 (D): HA 4.237 4.237 4.453 -0.216 RESID -3 (D): C 176.256 176.256 176.773 -0.517 RESID -3 (D): CA 54.309 54.309 55.981 -1.672 RESID -3 (D): CB 41.158 41.158 41.208 -0.050 RESID -2 (K): N 121.971 121.971 113.315 8.656 RESID -2 (K): HA 4.278 4.278 4.885 -0.607 RESID -2 (K): C 177.138 177.138 176.343 0.795 RESID -2 (K): CA 56.568 56.568 56.482 0.086 RESID -2 (K): CB 33.057 33.057 33.996 -0.939 RESID -2 (K): H 8.011 8.011 8.096 -0.085 RESID -1 (G): N 111.332 111.332 111.633 -0.301 RESID -1 (G): C 174.094 174.094 173.258 0.836 RESID -1 (G): CA 45.474 45.474 46.327 -0.853 RESID -1 (G): H 8.542 8.542 8.505 0.037 RESID 0 (V): N 110.402 110.402 109.918 0.484 RESID 0 (V): HA 5.138 5.138 5.052 0.086 RESID 0 (V): C 173.353 173.353 173.436 -0.083 RESID 0 (V): CA 60.193 60.193 59.959 0.234 RESID 0 (V): CB 72.951 72.951 72.052 0.899 RESID 0 (V): H 8.331 8.331 7.446 0.885 RESID 1 (M): N 118.897 118.897 119.843 -0.946 RESID 1 (M): HA 4.813 4.813 4.964 -0.151 RESID 1 (M): C 172.295 172.295 174.706 -2.411 RESID 1 (M): CA 54.284 54.284 54.434 -0.150 RESID 1 (M): CB 35.591 35.591 35.795 -0.204 RESID 1 (M): H 9.373 9.373 9.033 0.340 RESID 2 (E): N 122.636 122.636 125.459 -2.823 RESID 2 (E): HA 5.256 5.256 4.823 0.433 RESID 2 (E): C 174.822 174.822 175.221 -0.399 RESID 2 (E): CA 55.480 55.480 55.669 -0.189 RESID 2 (E): CB 32.756 32.756 30.786 1.970 RESID 2 (E): H 9.237 9.237 8.806 0.431 RESID 3 (L): N 125.615 125.615 126.551 -0.936 RESID 3 (L): HA 5.114 5.114 5.101 0.013 RESID 3 (L): C 175.434 175.434 175.230 0.204 RESID 3 (L): CA 52.689 52.689 53.085 -0.396 RESID 3 (L): CB 46.507 46.507 45.611 0.896 RESID 4 (E): N 122.713 122.713 123.503 -0.790 RESID 4 (E): HA 4.459 4.459 4.383 0.076 RESID 4 (E): C 173.953 173.953 175.665 -1.712 RESID 4 (E): CA 54.465 54.465 54.672 -0.207 RESID 4 (E): CB 31.480 31.480 30.009 1.471 RESID 4 (E): H 8.428 8.428 8.321 0.107 RESID 5 (L): N 128.582 128.582 128.705 -0.123 RESID 5 (L): HA 5.000 5.000 4.625 0.375 RESID 5 (L): C 174.869 174.869 176.203 -1.334 RESID 5 (L): CA 52.387 52.387 53.336 -0.949 RESID 5 (L): CB 42.675 42.675 41.675 1.000 RESID 6 (R): N 120.502 120.502 123.740 -3.238 RESID 6 (R): HA 4.909 4.909 4.393 0.516 RESID 6 (R): C 174.094 174.094 174.390 -0.296 RESID 6 (R): CA 53.958 53.958 54.740 -0.782 RESID 6 (R): CB 33.054 33.054 31.056 1.998 RESID 7 (F): N 118.205 118.205 122.208 -4.003 RESID 7 (F): HA 4.931 4.931 4.620 0.311 RESID 7 (F): C 175.175 175.175 174.375 0.800 RESID 7 (F): CA 57.185 57.185 56.880 0.305 RESID 7 (F): CB 42.438 42.438 40.889 1.549 RESID 7 (F): H 8.097 8.097 7.868 0.229 RESID 8 (F): N 117.421 117.421 120.342 -2.921 RESID 8 (F): HA 4.515 4.515 4.646 -0.131 RESID 8 (F): C 174.270 174.270 175.858 -1.588 RESID 8 (F): CA 57.211 57.211 56.843 0.367 RESID 8 (F): CB 43.500 43.500 41.176 2.324 RESID 8 (F): H 6.785 6.785 8.056 -1.271 RESID 9 (A): HA 4.049 4.049 3.991 0.058 RESID 9 (A): CA 53.403 53.403 54.636 -1.233 RESID 9 (A): CB 17.855 17.855 17.298 0.557 RESID 10 (T): HA 4.049 4.049 4.181 -0.132 RESID 10 (T): C 176.821 176.821 176.777 0.044 RESID 10 (T): CA 65.403 65.403 66.314 -0.911 RESID 10 (T): CB 68.798 68.798 68.831 -0.033 RESID 11 (F): N 116.872 116.872 118.705 -1.833 RESID 11 (F): HA 4.681 4.681 4.294 0.387 RESID 11 (F): C 177.350 177.350 177.451 -0.101 RESID 11 (F): CA 56.351 56.351 58.567 -2.216 RESID 11 (F): CB 36.644 36.644 37.590 -0.946 RESID 11 (F): H 7.454 7.454 8.062 -0.608 RESID 12 (R): N 121.435 121.435 119.899 1.536 RESID 12 (R): HA 3.647 3.647 4.066 -0.419 RESID 12 (R): C 178.114 178.114 177.778 0.336 RESID 12 (R): CA 58.634 58.634 59.868 -1.234 RESID 12 (R): CB 29.291 29.291 30.247 -0.956 RESID 13 (E): N 118.241 118.241 118.230 0.011 RESID 13 (E): HA 3.910 3.910 4.165 -0.255 RESID 13 (E): C 178.360 178.360 179.080 -0.720 RESID 13 (E): CA 58.743 58.743 58.628 0.115 RESID 13 (E): CB 29.027 29.027 28.440 0.587 RESID 13 (E): H 7.312 7.312 7.835 -0.523 RESID 14 (V): N 116.891 116.891 119.838 -2.947 RESID 14 (V): HA 3.666 3.666 3.744 -0.078 RESID 14 (V): C 177.255 177.255 177.180 0.075 RESID 14 (V): CA 65.337 65.337 65.514 -0.177 RESID 14 (V): CB 32.309 32.309 31.865 0.444 RESID 15 (V): N 116.993 116.993 117.094 -0.101 RESID 15 (V): HA 3.241 3.241 3.719 -0.478 RESID 15 (V): C 177.067 177.067 176.653 0.414 RESID 15 (V): CA 64.321 64.321 62.780 1.541 RESID 15 (V): CB 31.958 31.958 31.516 0.442 RESID 16 (G): N 107.110 107.110 107.570 -0.460 RESID 16 (G): C 173.459 173.459 173.664 -0.205 RESID 16 (G): CA 44.966 44.966 45.251 -0.285 RESID 16 (G): H 8.054 8.054 7.758 0.296 RESID 17 (Q): N 114.225 114.225 114.598 -0.373 RESID 17 (Q): HA 4.542 4.542 4.517 0.025 RESID 17 (Q): C 173.435 173.435 173.989 -0.554 RESID 17 (Q): CA 53.885 53.885 53.895 -0.011 RESID 17 (Q): CB 33.085 33.085 30.648 2.437 RESID 18 (K): N 117.725 117.725 118.078 -0.353 RESID 18 (K): HA 3.990 3.990 4.421 -0.431 RESID 18 (K): C 175.880 175.880 175.667 0.213 RESID 18 (K): CA 58.852 58.852 56.839 2.013 RESID 18 (K): CB 32.822 32.822 33.075 -0.253 RESID 18 (K): H 8.398 8.398 8.595 -0.197 RESID 19 (S): N 111.541 111.541 114.442 -2.901 RESID 19 (S): HA 5.658 5.658 4.915 0.743 RESID 19 (S): C 173.294 173.294 173.148 0.146 RESID 19 (S): CA 56.604 56.604 57.540 -0.936 RESID 19 (S): CB 65.282 65.282 66.044 -0.762 RESID 19 (S): H 7.552 7.552 7.663 -0.111 RESID 20 (I): N 119.365 119.365 117.034 2.331 RESID 20 (I): HA 4.531 4.531 4.789 -0.258 RESID 20 (I): C 173.388 173.388 173.159 0.229 RESID 20 (I): CA 59.497 59.497 59.467 0.030 RESID 20 (I): CB 42.009 42.009 41.043 0.966 RESID 21 (Y): N 121.568 121.568 119.431 2.137 RESID 21 (Y): HA 5.524 5.524 5.332 0.192 RESID 21 (Y): C 175.927 175.927 175.290 0.637 RESID 21 (Y): CA 57.257 57.257 57.446 -0.189 RESID 21 (Y): CB 39.701 39.701 39.615 0.086 RESID 21 (Y): H 8.568 8.568 8.477 0.091 RESID 22 (W): N 125.691 125.691 125.655 0.036 RESID 22 (W): HA 5.251 5.251 5.009 0.242 RESID 22 (W): C 174.787 174.787 175.411 -0.624 RESID 22 (W): CA 54.465 54.465 56.406 -1.941 RESID 22 (W): CB 35.215 35.215 32.028 3.187 RESID 22 (W): H 9.178 9.178 8.994 0.184 RESID 23 (R): N 123.824 123.824 121.312 2.512 RESID 23 (R): HA 5.406 5.406 5.216 0.190 RESID 23 (R): C 175.927 175.927 174.583 1.344 RESID 23 (R): CA 55.263 55.263 56.126 -0.863 RESID 23 (R): CB 30.830 30.830 32.371 -1.541 RESID 24 (V): N 118.260 118.260 120.709 -2.449 RESID 24 (V): HA 4.718 4.718 4.512 0.206 RESID 24 (V): C 174.411 174.411 174.132 0.279 RESID 24 (V): CA 58.453 58.453 58.900 -0.447 RESID 24 (V): CB 36.137 36.137 34.836 1.301 RESID 25 (D): N 121.307 121.307 118.981 2.326 RESID 25 (D): HA 4.714 4.714 4.481 0.233 RESID 25 (D): C 176.915 176.915 175.883 1.032 RESID 25 (D): CA 55.263 55.263 55.705 -0.442 RESID 25 (D): CB 41.924 41.924 42.104 -0.180 RESID 25 (D): H 8.344 8.344 8.446 -0.102 RESID 26 (D): N 118.495 118.495 121.296 -2.801 RESID 26 (D): HA 4.380 4.380 4.504 -0.124 RESID 26 (D): C 175.281 175.281 176.850 -1.569 RESID 26 (D): CA 55.516 55.516 55.975 -0.459 RESID 26 (D): CB 40.022 40.022 41.544 -1.522 RESID 26 (D): H 8.051 8.051 8.400 -0.349 RESID 27 (D): N 116.103 116.103 119.536 -3.433 RESID 27 (D): HA 4.742 4.742 4.590 0.152 RESID 27 (D): C 176.915 176.915 175.288 1.627 RESID 27 (D): CA 52.362 52.362 55.206 -2.844 RESID 27 (D): CB 40.072 40.072 41.572 -1.500 RESID 27 (D): H 7.938 7.938 8.253 -0.315 RESID 28 (A): N 124.052 124.052 120.809 3.243 RESID 28 (A): HA 4.417 4.417 4.337 0.080 RESID 28 (A): C 177.373 177.373 176.348 1.025 RESID 28 (A): CA 53.403 53.403 52.692 0.711 RESID 28 (A): CB 19.372 19.372 19.819 -0.447 RESID 28 (A): H 7.744 7.744 7.625 0.119 RESID 29 (T): N 110.406 110.406 111.991 -1.585 RESID 29 (T): HA 4.930 4.930 4.501 0.429 RESID 29 (T): C 177.067 177.067 175.601 1.466 RESID 29 (T): CA 59.178 59.178 59.608 -0.430 RESID 29 (T): CB 73.462 73.462 71.304 2.158 RESID 30 (V): N 119.256 119.256 121.144 -1.888 RESID 30 (V): HA 3.444 3.444 3.732 -0.288 RESID 30 (V): C 177.185 177.185 176.913 0.272 RESID 30 (V): CA 67.625 67.625 65.353 2.272 RESID 30 (V): CB 32.074 32.074 31.799 0.275 RESID 31 (G): N 107.468 107.468 105.526 1.942 RESID 31 (G): C 175.422 175.422 175.334 0.088 RESID 31 (G): CA 48.664 48.664 47.046 1.618 RESID 31 (G): H 9.272 9.272 8.111 1.161 RESID 32 (D): N 120.430 120.430 122.179 -1.749 RESID 32 (D): HA 4.413 4.413 4.474 -0.061 RESID 32 (D): C 179.301 179.301 178.005 1.296 RESID 32 (D): CA 57.692 57.692 56.756 0.936 RESID 32 (D): CB 41.204 41.204 40.956 0.248 RESID 32 (D): H 7.459 7.459 7.600 -0.141 RESID 33 (V): N 121.415 121.415 120.211 1.204 RESID 33 (V): HA 3.774 3.774 3.642 0.132 RESID 33 (V): C 178.067 178.067 178.059 0.008 RESID 33 (V): CA 66.792 66.792 66.354 0.438 RESID 33 (V): CB 31.618 31.618 31.892 -0.274 RESID 34 (L): N 118.789 118.789 116.797 1.992 RESID 34 (L): HA 3.990 3.990 3.996 -0.006 RESID 34 (L): C 178.878 178.878 178.608 0.270 RESID 34 (L): CA 58.381 58.381 57.916 0.465 RESID 34 (L): CB 40.896 40.896 40.566 0.330 RESID 35 (R): N 118.530 118.530 120.481 -1.951 RESID 35 (R): HA 3.863 3.863 3.989 -0.126 RESID 35 (R): C 180.276 180.276 178.529 1.747 RESID 35 (R): CA 60.258 60.258 58.483 1.775 RESID 35 (R): CB 30.798 30.798 29.511 1.287 RESID 36 (S): N 117.304 117.304 115.433 1.871 RESID 36 (S): HA 4.392 4.392 4.418 -0.026 RESID 36 (S): C 177.009 177.009 176.689 0.320 RESID 36 (S): CA 62.477 62.477 61.996 0.481 RESID 36 (S): CB 63.051 63.051 63.445 -0.394 RESID 36 (S): H 8.312 8.312 7.979 0.333 RESID 37 (L): N 124.397 124.397 122.710 1.687 RESID 37 (L): HA 4.226 4.226 4.210 0.016 RESID 37 (L): C 178.642 178.642 178.311 0.331 RESID 37 (L): CA 58.453 58.453 57.914 0.539 RESID 37 (L): CB 42.606 42.606 41.202 1.404 RESID 38 (E): N 116.114 116.114 118.015 -1.901 RESID 38 (E): HA 3.721 3.721 4.294 -0.573 RESID 38 (E): C 176.950 176.950 178.145 -1.195 RESID 38 (E): CA 61.020 61.020 58.750 2.270 RESID 38 (E): CB 29.735 29.735 28.941 0.794 RESID 38 (E): H 7.766 7.766 7.835 -0.069 RESID 39 (A): N 117.203 117.203 120.997 -3.794 RESID 39 (A): HA 4.217 4.217 4.200 0.017 RESID 39 (A): C 178.901 178.901 178.653 0.248 RESID 39 (A): CA 53.403 53.403 54.199 -0.796 RESID 39 (A): CB 18.828 18.828 18.314 0.514 RESID 39 (A): H 7.402 7.402 7.661 -0.259 RESID 40 (E): N 117.510 117.510 117.447 0.063 RESID 40 (E): HA 4.124 4.124 4.255 -0.131 RESID 40 (E): C 176.386 176.386 177.314 -0.928 RESID 40 (E): CA 57.402 57.402 57.216 0.186 RESID 40 (E): CB 31.003 31.003 30.854 0.149 RESID 40 (E): H 7.897 7.897 7.676 0.221 RESID 41 (Y): N 116.741 116.741 120.777 -4.036 RESID 41 (Y): HA 4.645 4.645 4.486 0.159 RESID 41 (Y): C 175.457 175.457 176.494 -1.037 RESID 41 (Y): CA 56.423 56.423 58.336 -1.913 RESID 41 (Y): CB 38.479 38.479 37.411 1.068 RESID 41 (Y): H 7.835 7.835 8.369 -0.534 RESID 42 (D): N 126.302 126.302 126.082 0.220 RESID 42 (D): HA 4.417 4.417 4.418 -0.001 RESID 42 (D): C 179.254 179.254 178.110 1.144 RESID 42 (D): CA 57.366 57.366 57.863 -0.497 RESID 42 (D): CB 40.246 40.246 40.905 -0.659 RESID 42 (D): H 8.762 8.762 8.412 0.350 RESID 43 (G): N 104.595 104.595 107.250 -2.655 RESID 43 (G): C 173.988 173.988 174.752 -0.764 RESID 43 (G): CA 46.163 46.163 46.190 -0.027 RESID 43 (G): H 9.069 9.069 8.699 0.370 RESID 44 (L): N 115.649 115.649 119.369 -3.720 RESID 44 (L): HA 4.322 4.322 4.306 0.016 RESID 44 (L): C 176.456 176.456 176.054 0.402 RESID 44 (L): CA 53.890 53.890 53.195 0.695 RESID 44 (L): CB 41.668 41.668 42.356 -0.688 RESID 45 (A): N 124.270 124.270 121.576 2.694 RESID 45 (A): HA 3.929 3.929 4.047 -0.118 RESID 45 (A): C 179.042 179.042 178.263 0.779 RESID 45 (A): CA 54.418 54.418 53.426 0.992 RESID 45 (A): CB 17.958 17.958 18.481 -0.523 RESID 45 (A): H 7.330 7.330 7.272 0.058 RESID 46 (G): N 111.754 111.754 114.036 -2.282 RESID 46 (G): C 174.446 174.446 175.440 -0.994 RESID 46 (G): CA 46.018 46.018 46.166 -0.148 RESID 46 (G): H 8.393 8.393 8.688 -0.295 RESID 47 (R): N 116.125 116.125 119.649 -3.524 RESID 47 (R): HA 4.470 4.470 4.397 0.073 RESID 47 (R): C 175.398 175.398 176.140 -0.742 RESID 47 (R): CA 56.061 56.061 57.194 -1.133 RESID 47 (R): CB 31.618 31.618 30.713 0.905 RESID 48 (L): N 117.031 117.031 112.265 4.766 RESID 48 (L): HA 4.694 4.694 4.920 -0.226 RESID 48 (L): C 176.491 176.491 174.568 1.923 RESID 48 (L): CA 56.051 56.051 53.796 2.255 RESID 48 (L): CB 43.263 43.263 43.394 -0.131 RESID 49 (I): N 118.516 118.516 118.855 -0.339 RESID 49 (I): HA 4.694 4.694 4.731 -0.037 RESID 49 (I): C 176.092 176.092 174.071 2.021 RESID 49 (I): CA 59.214 59.214 60.335 -1.121 RESID 49 (I): CB 41.469 41.469 42.428 -0.959 RESID 50 (E): N 127.173 127.173 123.355 3.818 RESID 50 (E): HA 4.498 4.498 4.691 -0.193 RESID 50 (E): C 175.116 175.116 175.461 -0.345 RESID 50 (E): CA 56.169 56.169 55.661 0.508 RESID 50 (E): CB 34.051 34.051 33.496 0.555 RESID 50 (E): H 9.208 9.208 8.190 1.018 RESID 51 (D): N 129.393 129.393 124.610 4.783 RESID 51 (D): HA 4.294 4.294 4.394 -0.100 RESID 51 (D): C 175.986 175.986 175.659 0.327 RESID 51 (D): CA 55.480 55.480 55.189 0.291 RESID 51 (D): CB 39.612 39.612 40.273 -0.661 RESID 51 (D): H 9.539 9.539 8.866 0.673 RESID 52 (G): N 102.951 102.951 104.184 -1.233 RESID 52 (G): C 172.377 172.377 173.834 -1.457 RESID 52 (G): CA 45.800 45.800 45.164 0.636 RESID 52 (G): H 8.255 8.255 8.306 -0.051 RESID 53 (E): N 119.826 119.826 117.705 2.121 RESID 53 (E): HA 4.791 4.791 4.717 0.074 RESID 53 (E): C 174.634 174.634 177.402 -2.768 RESID 53 (E): CA 53.522 53.522 54.459 -0.937 RESID 53 (E): CB 33.433 33.433 31.931 1.502 RESID 53 (E): H 7.542 7.542 7.663 -0.121 RESID 54 (V): N 122.950 122.950 115.515 7.435 RESID 54 (V): HA 3.827 3.827 3.913 -0.086 RESID 54 (V): C 177.173 177.173 176.333 0.840 RESID 54 (V): CA 64.435 64.435 64.518 -0.083 RESID 54 (V): CB 31.344 31.344 32.582 -1.238 RESID 55 (K): N 101.377 101.377 115.253 -13.876 RESID 55 (K): HA 4.108 4.108 4.402 -0.294 RESID 55 (K): C 173.830 173.830 173.781 0.049 RESID 55 (K): CA 55.180 55.180 55.909 -0.729 RESID 55 (K): CB 33.343 33.343 32.883 0.460 RESID 55 (K): H 8.510 8.510 7.561 0.949 RESID 56 (P): HA 4.061 4.061 4.421 -0.360 RESID 56 (P): C 176.656 176.656 176.478 0.178 RESID 56 (P): CA 64.652 64.652 64.006 0.646 RESID 56 (P): CB 31.622 31.622 31.585 0.037 RESID 57 (H): N 113.983 113.983 112.804 1.179 RESID 57 (H): HA 4.136 4.136 4.116 0.020 RESID 57 (H): C 174.364 174.364 174.865 -0.501 RESID 57 (H): CA 58.321 58.321 57.435 0.886 RESID 57 (H): CB 27.884 27.884 28.162 -0.278 RESID 57 (H): H 8.291 8.291 8.492 -0.201 RESID 58 (V): N 122.302 122.302 121.082 1.220 RESID 58 (V): HA 4.132 4.132 4.019 0.113 RESID 58 (V): C 175.351 175.351 175.266 0.085 RESID 58 (V): CA 63.383 63.383 62.644 0.739 RESID 58 (V): CB 31.882 31.882 32.514 -0.632 RESID 59 (N): N 126.310 126.310 126.689 -0.379 RESID 59 (N): HA 5.190 5.190 4.840 0.350 RESID 59 (N): C 173.588 173.588 173.397 0.191 RESID 59 (N): CA 51.879 51.879 52.457 -0.578 RESID 59 (N): CB 40.784 40.784 39.899 0.885 RESID 60 (V): N 124.311 124.311 119.577 4.734 RESID 60 (V): HA 5.247 5.247 4.580 0.667 RESID 60 (V): C 174.893 174.893 174.064 0.829 RESID 60 (V): CA 60.701 60.701 60.438 0.263 RESID 60 (V): CB 33.570 33.570 33.282 0.288 RESID 61 (L): N 126.125 126.125 127.290 -1.165 RESID 61 (L): HA 5.247 5.247 4.836 0.411 RESID 61 (L): C 175.868 175.868 175.317 0.551 RESID 61 (L): CA 52.906 52.906 54.040 -1.134 RESID 61 (L): CB 44.458 44.458 44.844 -0.386 RESID 62 (K): N 121.151 121.151 123.292 -2.141 RESID 62 (K): HA 4.877 4.877 4.574 0.303 RESID 62 (K): C 176.139 176.139 176.755 -0.616 RESID 62 (K): CA 54.719 54.719 54.918 -0.199 RESID 62 (K): CB 34.653 34.653 33.107 1.546 RESID 62 (K): H 9.120 9.120 8.788 0.332 RESID 63 (N): N 128.748 128.748 126.935 1.813 RESID 63 (N): HA 4.494 4.494 4.505 -0.011 RESID 63 (N): C 175.492 175.492 175.113 0.379 RESID 63 (N): CA 54.501 54.501 54.023 0.478 RESID 63 (N): CB 37.234 37.234 37.276 -0.042 RESID 64 (G): N 101.502 101.502 102.649 -1.147 RESID 64 (G): C 173.106 173.106 173.928 -0.822 RESID 64 (G): CA 45.764 45.764 45.207 0.557 RESID 64 (G): H 8.052 8.052 8.761 -0.709 RESID 65 (R): N 121.729 121.729 122.417 -0.688 RESID 65 (R): HA 4.689 4.689 4.529 0.160 RESID 65 (R): C 175.328 175.328 174.984 0.344 RESID 65 (R): CA 54.211 54.211 53.964 0.247 RESID 65 (R): CB 32.167 32.167 31.547 0.621 RESID 66 (E): N 127.198 127.198 128.556 -1.358 RESID 66 (E): HA 4.409 4.409 4.395 0.014 RESID 66 (E): C 179.312 179.312 177.285 2.027 RESID 66 (E): CA 57.945 57.945 56.716 1.229 RESID 66 (E): CB 29.977 29.977 30.052 -0.075 RESID 66 (E): H 9.505 9.505 9.085 0.420 RESID 67 (V): N 117.696 117.696 124.637 -6.941 RESID 67 (V): HA 4.095 4.095 4.064 0.031 RESID 67 (V): C 179.019 179.019 177.083 1.936 RESID 67 (V): CA 65.160 65.160 64.106 1.054 RESID 67 (V): CB 31.047 31.047 31.245 -0.198 RESID 68 (V): N 121.124 121.124 115.378 5.746 RESID 68 (V): HA 4.014 4.014 3.741 0.273 RESID 68 (V): C 176.104 176.104 176.228 -0.124 RESID 68 (V): CA 64.067 64.067 64.557 -0.490 RESID 68 (V): CB 30.867 30.867 31.316 -0.449 RESID 69 (H): N 117.992 117.992 117.685 0.307 RESID 69 (H): HA 4.897 4.897 4.593 0.304 RESID 69 (H): C 175.034 175.034 175.038 -0.004 RESID 69 (H): CA 55.734 55.734 57.370 -1.636 RESID 69 (H): CB 30.639 30.639 30.221 0.418 RESID 69 (H): H 7.347 7.347 7.628 -0.281 RESID 70 (L): N 123.360 123.360 115.447 7.913 RESID 70 (L): HA 4.742 4.742 4.690 0.052 RESID 70 (L): C 175.116 175.116 175.473 -0.357 RESID 70 (L): CA 53.631 53.631 52.842 0.789 RESID 70 (L): CB 39.893 39.893 43.665 -3.772 RESID 71 (D): N 120.898 120.898 121.491 -0.593 RESID 71 (D): HA 5.231 5.231 4.549 0.682 RESID 71 (D): C 176.809 176.809 176.259 0.550 RESID 71 (D): CA 53.051 53.051 56.135 -3.084 RESID 71 (D): CB 42.738 42.738 40.353 2.385 RESID 71 (D): H 7.776 7.776 8.379 -0.603 RESID 72 (G): N 107.726 107.726 110.509 -2.783 RESID 72 (G): C 178.008 178.008 174.941 3.067 RESID 72 (G): CA 46.547 46.547 46.173 0.374 RESID 72 (G): H 8.044 8.044 8.447 -0.403 RESID 73 (M): N 126.964 126.964 117.972 8.992 RESID 73 (M): HA 3.943 3.943 4.431 -0.488 RESID 73 (M): C 176.538 176.538 175.284 1.254 RESID 73 (M): CA 57.148 57.148 57.062 0.086 RESID 73 (M): CB 33.100 33.100 33.078 0.022 RESID 73 (M): H 9.771 9.771 7.717 2.054 RESID 74 (A): N 118.820 118.820 118.107 0.713 RESID 74 (A): HA 4.433 4.433 4.437 -0.004 RESID 74 (A): C 176.198 176.198 176.562 -0.364 RESID 74 (A): CA 51.906 51.906 52.108 -0.202 RESID 74 (A): CB 18.429 18.429 19.040 -0.611 RESID 74 (A): H 7.615 7.615 7.740 -0.125 RESID 75 (T): N 116.102 116.102 115.998 0.104 RESID 75 (T): HA 3.924 3.924 4.235 -0.311 RESID 75 (T): C 172.789 172.789 175.268 -2.479 RESID 75 (T): CA 65.591 65.591 63.447 2.144 RESID 75 (T): CB 69.653 69.653 69.548 0.105 RESID 76 (A): N 100.620 100.620 120.208 -19.588 RESID 76 (A): HA 4.230 4.230 4.349 -0.119 RESID 76 (A): C 176.221 176.221 175.021 1.200 RESID 76 (A): CA 52.133 52.133 51.724 0.409 RESID 76 (A): CB 19.946 19.946 18.956 0.990 RESID 76 (A): H 8.659 8.659 7.903 0.756 RESID 77 (L): N 120.277 120.277 122.423 -2.146 RESID 77 (L): HA 4.624 4.624 4.321 0.303 RESID 77 (L): C 173.435 173.435 175.565 -2.130 RESID 77 (L): CA 53.403 53.403 55.436 -2.033 RESID 77 (L): CB 46.685 46.685 42.394 4.291 RESID 78 (D): N 120.357 120.357 124.872 -4.515 RESID 78 (D): HA 5.043 5.043 4.989 0.054 RESID 78 (D): C 174.634 174.634 175.178 -0.544 RESID 78 (D): CA 52.979 52.979 52.986 -0.007 RESID 78 (D): CB 45.522 45.522 43.944 1.578 RESID 78 (D): H 8.944 8.944 8.029 0.915 RESID 79 (D): N 116.839 116.839 117.761 -0.922 RESID 79 (D): HA 4.323 4.323 4.416 -0.093 RESID 79 (D): C 177.655 177.655 177.389 0.266 RESID 79 (D): CA 56.459 56.459 54.800 1.659 RESID 79 (D): CB 42.309 42.309 40.800 1.509 RESID 79 (D): H 8.285 8.285 8.490 -0.205 RESID 80 (G): N 115.504 115.504 111.513 3.991 RESID 80 (G): C 174.893 174.893 173.993 0.900 RESID 80 (G): CA 45.111 45.111 45.313 -0.202 RESID 80 (G): H 9.336 9.336 8.637 0.699 RESID 81 (D): N 122.009 122.009 121.629 0.380 RESID 81 (D): HA 4.840 4.840 4.844 -0.004 RESID 81 (D): C 174.082 174.082 175.052 -0.970 RESID 81 (D): CA 55.734 55.734 54.024 1.710 RESID 81 (D): CB 42.288 42.288 42.962 -0.674 RESID 81 (D): H 8.211 8.211 7.706 0.505 RESID 82 (A): N 119.417 119.417 126.187 -6.770 RESID 82 (A): HA 5.756 5.756 4.679 1.077 RESID 82 (A): C 177.890 177.890 176.424 1.466 RESID 82 (A): CA 49.353 49.353 51.125 -1.772 RESID 82 (A): CB 20.604 20.604 19.686 0.919 RESID 82 (A): H 8.381 8.381 8.473 -0.092 RESID 83 (V): N 127.546 127.546 126.446 1.100 RESID 83 (V): HA 5.182 5.182 4.440 0.742 RESID 83 (V): C 174.987 174.987 175.513 -0.526 RESID 83 (V): CA 60.084 60.084 61.859 -1.775 RESID 83 (V): CB 33.574 33.574 31.941 1.633 RESID 84 (S): N 121.871 121.871 124.010 -2.139 RESID 84 (S): HA 5.373 5.373 5.130 0.243 RESID 84 (S): C 173.165 173.165 173.894 -0.729 RESID 84 (S): CA 56.967 56.967 57.766 -0.799 RESID 84 (S): CB 65.083 65.083 64.355 0.728 RESID 84 (S): H 8.877 8.877 8.311 0.566 RESID 85 (V): N 122.351 122.351 115.477 6.874 RESID 85 (V): HA 4.844 4.844 4.866 -0.022 RESID 85 (V): C 173.953 173.953 173.686 0.267 RESID 85 (V): CA 61.897 61.897 60.642 1.255 RESID 85 (V): CB 33.433 33.433 35.489 -2.056 RESID 86 (F): N 124.445 124.445 120.081 4.364 RESID 86 (F): HA 5.227 5.227 5.138 0.089 RESID 86 (F): C 173.500 173.500 173.291 0.209 RESID 86 (F): CA 54.164 54.164 54.637 -0.473 RESID 86 (F): CB 40.707 40.707 42.201 -1.494 RESID 86 (F): H 9.174 9.174 9.053 0.121 RESID 87 (P): HA 4.424 4.424 3.438 0.986 RESID 87 (P): CA 61.528 61.528 61.092 0.436 RESID 87 (P): CB 29.027 29.027 30.626 -1.599 RESID 88 (P): HA 4.533 4.533 4.516 0.017 RESID 88 (P): C 177.397 177.397 177.665 -0.268 RESID 88 (P): CA 62.767 62.767 62.716 0.051 RESID 88 (P): CB 32.024 32.024 32.037 -0.013 RESID 89 (V): N 122.083 122.083 119.236 2.847 RESID 89 (V): HA 4.002 4.002 4.017 -0.015 RESID 89 (V): C 176.198 176.198 175.662 0.536 RESID 89 (V): CA 62.544 62.544 62.662 -0.118 RESID 89 (V): CB 32.544 32.544 31.554 0.990 RESID 90 (A): N 127.234 127.234 121.727 5.507 RESID 90 (A): HA 4.331 4.331 4.419 -0.088 RESID 90 (A): C 177.878 177.878 177.276 0.602 RESID 90 (A): CA 52.508 52.508 50.848 1.660 RESID 90 (A): CB 19.263 19.263 19.930 -0.667 RESID 90 (A): H 8.332 8.332 7.494 0.838 RESID 91 (G): N 109.104 109.104 112.481 -3.377 RESID 91 (G): C 173.694 173.694 174.259 -0.565 RESID 91 (G): CA 45.220 45.220 45.713 -0.493 RESID 91 (G): H 8.267 8.267 8.748 -0.481 N HA C CA CB H RESID -10 (R): 1.424 0.333 -1.313 -0.726 1.267 ----- RESID -9 (D): 4.202 -0.112 -2.025 -2.169 0.139 -0.019 RESID -8 (Y): 6.922 0.502 -0.225 -2.757 2.011 0.528 RESID -7 (K): 1.537 -0.284 0.537 0.670 -0.280 0.166 RESID -6 (D): 1.764 ----- ----- ----- ----- -0.209 RESID -3 (D): ----- -0.216 -0.517 -1.672 -0.050 ----- RESID -2 (K): 8.656 -0.607 0.795 0.086 -0.939 -0.085 RESID -1 (G): -0.301 ----- 0.836 -0.853 ----- 0.037 RESID 0 (V): 0.484 0.086 -0.083 0.234 0.899 0.885 RESID 1 (M): -0.946 -0.151 -2.411 -0.150 -0.204 0.340 RESID 2 (E): -2.823 0.433 -0.399 -0.189 1.970 0.431 RESID 3 (L): -0.936 0.013 0.204 -0.396 0.896 ----- RESID 4 (E): -0.790 0.076 -1.712 -0.207 1.471 0.107 RESID 5 (L): -0.123 0.375 -1.334 -0.949 1.000 ----- RESID 6 (R): -3.238 0.516 -0.296 -0.782 1.998 ----- RESID 7 (F): -4.003 0.311 0.800 0.305 1.549 0.229 RESID 8 (F): -2.921 -0.131 -1.588 0.367 2.324 -1.271 RESID 9 (A): ----- 0.058 ----- -1.233 0.557 ----- RESID 10 (T): ----- -0.132 0.044 -0.911 -0.033 ----- RESID 11 (F): -1.833 0.387 -0.101 -2.216 -0.946 -0.608 RESID 12 (R): 1.536 -0.419 0.336 -1.234 -0.956 ----- RESID 13 (E): 0.011 -0.255 -0.720 0.115 0.587 -0.523 RESID 14 (V): -2.947 -0.078 0.075 -0.177 0.444 ----- RESID 15 (V): -0.101 -0.478 0.414 1.541 0.442 ----- RESID 16 (G): -0.460 ----- -0.205 -0.285 ----- 0.296 RESID 17 (Q): -0.373 0.025 -0.554 -0.011 2.437 ----- RESID 18 (K): -0.353 -0.431 0.213 2.013 -0.253 -0.197 RESID 19 (S): -2.901 0.743 0.146 -0.936 -0.762 -0.111 RESID 20 (I): 2.331 -0.258 0.229 0.030 0.966 ----- RESID 21 (Y): 2.137 0.192 0.637 -0.189 0.086 0.091 RESID 22 (W): 0.036 0.242 -0.624 -1.941 3.187 0.184 RESID 23 (R): 2.512 0.190 1.344 -0.863 -1.541 ----- RESID 24 (V): -2.449 0.206 0.279 -0.447 1.301 ----- RESID 25 (D): 2.326 0.233 1.032 -0.442 -0.180 -0.102 RESID 26 (D): -2.801 -0.124 -1.569 -0.459 -1.522 -0.349 RESID 27 (D): -3.433 0.152 1.627 -2.844 -1.500 -0.315 RESID 28 (A): 3.243 0.080 1.025 0.711 -0.447 0.119 RESID 29 (T): -1.585 0.429 1.466 -0.430 2.158 ----- RESID 30 (V): -1.888 -0.288 0.272 2.272 0.275 ----- RESID 31 (G): 1.942 ----- 0.088 1.618 ----- 1.161 RESID 32 (D): -1.749 -0.061 1.296 0.936 0.248 -0.141 RESID 33 (V): 1.204 0.132 0.008 0.438 -0.274 ----- RESID 34 (L): 1.992 -0.006 0.270 0.465 0.330 ----- RESID 35 (R): -1.951 -0.126 1.747 1.775 1.287 ----- RESID 36 (S): 1.871 -0.026 0.320 0.481 -0.394 0.333 RESID 37 (L): 1.687 0.016 0.331 0.539 1.404 ----- RESID 38 (E): -1.901 -0.573 -1.195 2.270 0.794 -0.069 RESID 39 (A): -3.794 0.017 0.248 -0.796 0.514 -0.259 RESID 40 (E): 0.063 -0.131 -0.928 0.186 0.149 0.221 RESID 41 (Y): -4.036 0.159 -1.037 -1.913 1.068 -0.534 RESID 42 (D): 0.220 -0.001 1.144 -0.497 -0.659 0.350 RESID 43 (G): -2.655 ----- -0.764 -0.027 ----- 0.370 RESID 44 (L): -3.720 0.016 0.402 0.695 -0.688 ----- RESID 45 (A): 2.694 -0.118 0.779 0.992 -0.523 0.058 RESID 46 (G): -2.282 ----- -0.994 -0.148 ----- -0.295 RESID 47 (R): -3.524 0.073 -0.742 -1.133 0.905 ----- RESID 48 (L): 4.766 -0.226 1.923 2.255 -0.131 ----- RESID 49 (I): -0.339 -0.037 2.021 -1.121 -0.959 ----- RESID 50 (E): 3.818 -0.193 -0.345 0.508 0.555 1.018 RESID 51 (D): 4.783 -0.100 0.327 0.291 -0.661 0.673 RESID 52 (G): -1.233 ----- -1.457 0.636 ----- -0.051 RESID 53 (E): 2.121 0.074 -2.768 -0.937 1.502 -0.121 RESID 54 (V): 7.435 -0.086 0.840 -0.083 -1.238 ----- RESID 55 (K): -13.876 -0.294 0.049 -0.729 0.460 0.949 RESID 56 (P): ----- -0.360 0.178 0.646 0.037 ----- RESID 57 (H): 1.179 0.020 -0.501 0.886 -0.278 -0.201 RESID 58 (V): 1.220 0.113 0.085 0.739 -0.632 ----- RESID 59 (N): -0.379 0.350 0.191 -0.578 0.885 ----- RESID 60 (V): 4.734 0.667 0.829 0.263 0.288 ----- RESID 61 (L): -1.165 0.411 0.551 -1.134 -0.386 ----- RESID 62 (K): -2.141 0.303 -0.616 -0.199 1.546 0.332 RESID 63 (N): 1.813 -0.011 0.379 0.478 -0.042 ----- RESID 64 (G): -1.147 ----- -0.822 0.557 ----- -0.709 RESID 65 (R): -0.688 0.160 0.344 0.247 0.621 ----- RESID 66 (E): -1.358 0.014 2.027 1.229 -0.075 0.420 RESID 67 (V): -6.941 0.031 1.936 1.054 -0.198 ----- RESID 68 (V): 5.746 0.273 -0.124 -0.490 -0.449 ----- RESID 69 (H): 0.307 0.304 -0.004 -1.636 0.418 -0.281 RESID 70 (L): 7.913 0.052 -0.357 0.789 -3.772 ----- RESID 71 (D): -0.593 0.682 0.550 -3.084 2.385 -0.603 RESID 72 (G): -2.783 ----- 3.067 0.374 ----- -0.403 RESID 73 (M): 8.992 -0.488 1.254 0.086 0.022 2.054 RESID 74 (A): 0.713 -0.004 -0.364 -0.202 -0.611 -0.125 RESID 75 (T): 0.104 -0.311 -2.479 2.144 0.105 ----- RESID 76 (A): -19.588 -0.119 1.200 0.409 0.990 0.756 RESID 77 (L): -2.146 0.303 -2.130 -2.033 4.291 ----- RESID 78 (D): -4.515 0.054 -0.544 -0.007 1.578 0.915 RESID 79 (D): -0.922 -0.093 0.266 1.659 1.509 -0.205 RESID 80 (G): 3.991 ----- 0.900 -0.202 ----- 0.699 RESID 81 (D): 0.380 -0.004 -0.970 1.710 -0.674 0.505 RESID 82 (A): -6.770 1.077 1.466 -1.772 0.919 -0.092 RESID 83 (V): 1.100 0.742 -0.526 -1.775 1.633 ----- RESID 84 (S): -2.139 0.243 -0.729 -0.799 0.728 0.566 RESID 85 (V): 6.874 -0.022 0.267 1.255 -2.056 ----- RESID 86 (F): 4.364 0.089 0.209 -0.473 -1.494 0.121 RESID 87 (P): ----- 0.986 ----- 0.436 -1.599 ----- RESID 88 (P): ----- 0.017 -0.268 0.051 -0.013 ----- RESID 89 (V): 2.847 -0.015 0.536 -0.118 0.990 ----- RESID 90 (A): 5.507 -0.088 0.602 1.660 -0.667 0.838 RESID 91 (G): -3.377 ----- -0.565 -0.493 ----- -0.481 DATA CS_STAT_INFO N RMS: 4.077 ppm Count: 94 Average Difference: 0.036 +/- 4.099 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 110 Average Difference: -0.105 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 98 Average Difference: -0.032 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 100 Average Difference: 0.086 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 89 Average Difference: -0.315 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.785 ppm Count: 94 Average Difference: -0.393 +/- 0.683 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 173.648 0.516 RESID -11 (G): CA 45.228 45.228 44.390 0.838 RESID -10 (R): N 120.532 120.532 122.754 -2.222 RESID -10 (R): HA 4.299 4.299 4.511 -0.212 RESID -10 (R): C 175.927 175.927 174.077 1.850 RESID -10 (R): CA 56.069 56.069 55.718 0.351 RESID -10 (R): CB 30.844 30.844 31.274 -0.430 RESID -9 (D): N 121.418 121.418 122.736 -1.318 RESID -9 (D): HA 4.572 4.572 4.881 -0.309 RESID -9 (D): C 175.763 175.763 175.169 0.594 RESID -9 (D): CA 54.247 54.247 53.433 0.814 RESID -9 (D): CB 41.136 41.136 42.993 -1.857 RESID -9 (D): H 8.390 8.390 7.955 0.435 RESID -8 (Y): N 120.455 120.455 122.082 -1.627 RESID -8 (Y): HA 4.510 4.510 4.470 0.040 RESID -8 (Y): C 175.528 175.528 175.762 -0.234 RESID -8 (Y): CA 57.982 57.982 58.967 -0.985 RESID -8 (Y): CB 38.757 38.757 39.579 -0.822 RESID -8 (Y): H 8.019 8.019 8.472 -0.453 RESID -7 (K): N 123.104 123.104 118.609 4.495 RESID -7 (K): HA 4.266 4.266 4.382 -0.116 RESID -7 (K): C 176.021 176.021 176.094 -0.073 RESID -7 (K): CA 56.096 56.096 56.735 -0.639 RESID -7 (K): CB 33.332 33.332 30.396 2.936 RESID -7 (K): H 8.163 8.163 7.950 0.213 RESID -6 (D): N 121.396 121.396 120.009 1.387 RESID -6 (D): H 8.237 8.237 8.549 -0.312 RESID -3 (D): HA 4.237 4.237 4.605 -0.368 RESID -3 (D): C 176.256 176.256 177.211 -0.955 RESID -3 (D): CA 54.309 54.309 53.822 0.487 RESID -3 (D): CB 41.158 41.158 42.262 -1.104 RESID -2 (K): N 121.971 121.971 119.331 2.640 RESID -2 (K): HA 4.278 4.278 4.125 0.153 RESID -2 (K): C 177.138 177.138 178.027 -0.889 RESID -2 (K): CA 56.568 56.568 57.654 -1.086 RESID -2 (K): CB 33.057 33.057 32.630 0.427 RESID -2 (K): H 8.011 8.011 8.671 -0.660 RESID -1 (G): N 111.332 111.332 109.603 1.729 RESID -1 (G): C 174.094 174.094 173.359 0.735 RESID -1 (G): CA 45.474 45.474 45.625 -0.151 RESID -1 (G): H 8.542 8.542 8.400 0.142 RESID 0 (V): N 110.402 110.402 108.864 1.538 RESID 0 (V): HA 5.138 5.138 5.276 -0.138 RESID 0 (V): C 173.353 173.353 172.547 0.806 RESID 0 (V): CA 60.193 60.193 59.950 0.243 RESID 0 (V): CB 72.951 72.951 72.498 0.453 RESID 0 (V): H 8.331 8.331 7.479 0.852 RESID 1 (M): N 118.897 118.897 116.633 2.264 RESID 1 (M): HA 4.813 4.813 5.145 -0.332 RESID 1 (M): C 172.295 172.295 173.899 -1.604 RESID 1 (M): CA 54.284 54.284 54.574 -0.290 RESID 1 (M): CB 35.591 35.591 37.013 -1.422 RESID 1 (M): H 9.373 9.373 8.742 0.631 RESID 2 (E): N 122.636 122.636 122.677 -0.041 RESID 2 (E): HA 5.256 5.256 5.162 0.094 RESID 2 (E): C 174.822 174.822 175.100 -0.278 RESID 2 (E): CA 55.480 55.480 55.406 0.074 RESID 2 (E): CB 32.756 32.756 32.291 0.465 RESID 2 (E): H 9.237 9.237 8.896 0.341 RESID 3 (L): N 125.615 125.615 125.439 0.176 RESID 3 (L): HA 5.114 5.114 4.835 0.279 RESID 3 (L): C 175.434 175.434 175.049 0.385 RESID 3 (L): CA 52.689 52.689 54.141 -1.452 RESID 3 (L): CB 46.507 46.507 45.816 0.691 RESID 4 (E): N 122.713 122.713 123.490 -0.777 RESID 4 (E): HA 4.459 4.459 4.707 -0.248 RESID 4 (E): C 173.953 173.953 175.749 -1.796 RESID 4 (E): CA 54.465 54.465 54.963 -0.498 RESID 4 (E): CB 31.480 31.480 30.292 1.188 RESID 4 (E): H 8.428 8.428 8.230 0.198 RESID 5 (L): N 128.582 128.582 128.910 -0.328 RESID 5 (L): HA 5.000 5.000 4.595 0.405 RESID 5 (L): C 174.869 174.869 176.103 -1.234 RESID 5 (L): CA 52.387 52.387 53.149 -0.762 RESID 5 (L): CB 42.675 42.675 41.437 1.238 RESID 6 (R): N 120.502 120.502 123.711 -3.209 RESID 6 (R): HA 4.909 4.909 4.343 0.566 RESID 6 (R): C 174.094 174.094 174.480 -0.386 RESID 6 (R): CA 53.958 53.958 54.773 -0.815 RESID 6 (R): CB 33.054 33.054 30.651 2.403 RESID 7 (F): N 118.205 118.205 122.389 -4.184 RESID 7 (F): HA 4.931 4.931 4.429 0.502 RESID 7 (F): C 175.175 175.175 174.384 0.791 RESID 7 (F): CA 57.185 57.185 56.908 0.277 RESID 7 (F): CB 42.438 42.438 40.736 1.702 RESID 7 (F): H 8.097 8.097 7.857 0.240 RESID 8 (F): N 117.421 117.421 120.065 -2.644 RESID 8 (F): HA 4.515 4.515 4.606 -0.091 RESID 8 (F): C 174.270 174.270 175.835 -1.565 RESID 8 (F): CA 57.211 57.211 56.764 0.447 RESID 8 (F): CB 43.500 43.500 41.046 2.454 RESID 8 (F): H 6.785 6.785 8.000 -1.215 RESID 9 (A): HA 4.049 4.049 3.986 0.063 RESID 9 (A): CA 53.403 53.403 54.625 -1.222 RESID 9 (A): CB 17.855 17.855 17.083 0.772 RESID 10 (T): HA 4.049 4.049 4.226 -0.177 RESID 10 (T): C 176.821 176.821 176.821 0.000 RESID 10 (T): CA 65.403 65.403 66.112 -0.709 RESID 10 (T): CB 68.798 68.798 68.816 -0.018 RESID 11 (F): N 116.872 116.872 119.179 -2.307 RESID 11 (F): HA 4.681 4.681 4.278 0.403 RESID 11 (F): C 177.350 177.350 177.473 -0.123 RESID 11 (F): CA 56.351 56.351 58.531 -2.179 RESID 11 (F): CB 36.644 36.644 37.255 -0.611 RESID 11 (F): H 7.454 7.454 8.044 -0.590 RESID 12 (R): N 121.435 121.435 120.043 1.392 RESID 12 (R): HA 3.647 3.647 3.941 -0.294 RESID 12 (R): C 178.114 178.114 177.730 0.384 RESID 12 (R): CA 58.634 58.634 59.925 -1.291 RESID 12 (R): CB 29.291 29.291 30.295 -1.004 RESID 13 (E): N 118.241 118.241 118.138 0.103 RESID 13 (E): HA 3.910 3.910 4.146 -0.236 RESID 13 (E): C 178.360 178.360 178.646 -0.286 RESID 13 (E): CA 58.743 58.743 58.576 0.167 RESID 13 (E): CB 29.027 29.027 28.323 0.704 RESID 13 (E): H 7.312 7.312 7.882 -0.570 RESID 14 (V): N 116.891 116.891 119.537 -2.646 RESID 14 (V): HA 3.666 3.666 3.738 -0.072 RESID 14 (V): C 177.255 177.255 177.115 0.140 RESID 14 (V): CA 65.337 65.337 65.378 -0.041 RESID 14 (V): CB 32.309 32.309 31.858 0.451 RESID 15 (V): N 116.993 116.993 115.907 1.086 RESID 15 (V): HA 3.241 3.241 3.492 -0.251 RESID 15 (V): C 177.067 177.067 176.476 0.591 RESID 15 (V): CA 64.321 64.321 62.542 1.778 RESID 15 (V): CB 31.958 31.958 31.333 0.625 RESID 16 (G): N 107.110 107.110 106.943 0.167 RESID 16 (G): C 173.459 173.459 173.710 -0.251 RESID 16 (G): CA 44.966 44.966 45.391 -0.425 RESID 16 (G): H 8.054 8.054 7.607 0.447 RESID 17 (Q): N 114.225 114.225 114.647 -0.422 RESID 17 (Q): HA 4.542 4.542 4.515 0.027 RESID 17 (Q): C 173.435 173.435 174.043 -0.608 RESID 17 (Q): CA 53.885 53.885 53.959 -0.074 RESID 17 (Q): CB 33.085 33.085 30.729 2.356 RESID 18 (K): N 117.725 117.725 118.304 -0.579 RESID 18 (K): HA 3.990 3.990 4.390 -0.400 RESID 18 (K): C 175.880 175.880 175.737 0.143 RESID 18 (K): CA 58.852 58.852 56.977 1.875 RESID 18 (K): CB 32.822 32.822 33.226 -0.404 RESID 18 (K): H 8.398 8.398 8.602 -0.204 RESID 19 (S): N 111.541 111.541 114.822 -3.281 RESID 19 (S): HA 5.658 5.658 4.935 0.723 RESID 19 (S): C 173.294 173.294 173.249 0.045 RESID 19 (S): CA 56.604 56.604 57.530 -0.926 RESID 19 (S): CB 65.282 65.282 65.695 -0.413 RESID 19 (S): H 7.552 7.552 7.718 -0.166 RESID 20 (I): N 119.365 119.365 118.468 0.897 RESID 20 (I): HA 4.531 4.531 4.700 -0.169 RESID 20 (I): C 173.388 173.388 173.122 0.266 RESID 20 (I): CA 59.497 59.497 59.167 0.330 RESID 20 (I): CB 42.009 42.009 40.784 1.225 RESID 21 (Y): N 121.568 121.568 119.078 2.490 RESID 21 (Y): HA 5.524 5.524 5.361 0.163 RESID 21 (Y): C 175.927 175.927 175.677 0.250 RESID 21 (Y): CA 57.257 57.257 57.320 -0.063 RESID 21 (Y): CB 39.701 39.701 39.657 0.043 RESID 21 (Y): H 8.568 8.568 8.498 0.070 RESID 22 (W): N 125.691 125.691 126.585 -0.894 RESID 22 (W): HA 5.251 5.251 5.049 0.202 RESID 22 (W): C 174.787 174.787 175.267 -0.480 RESID 22 (W): CA 54.465 54.465 56.430 -1.965 RESID 22 (W): CB 35.215 35.215 32.158 3.057 RESID 22 (W): H 9.178 9.178 9.116 0.062 RESID 23 (R): N 123.824 123.824 120.693 3.131 RESID 23 (R): HA 5.406 5.406 5.157 0.249 RESID 23 (R): C 175.927 175.927 174.552 1.375 RESID 23 (R): CA 55.263 55.263 56.070 -0.807 RESID 23 (R): CB 30.830 30.830 31.870 -1.040 RESID 24 (V): N 118.260 118.260 120.466 -2.206 RESID 24 (V): HA 4.718 4.718 4.677 0.041 RESID 24 (V): C 174.411 174.411 174.474 -0.063 RESID 24 (V): CA 58.453 58.453 59.033 -0.580 RESID 24 (V): CB 36.137 36.137 34.912 1.225 RESID 25 (D): N 121.307 121.307 119.291 2.016 RESID 25 (D): HA 4.714 4.714 4.465 0.249 RESID 25 (D): C 176.915 176.915 177.364 -0.449 RESID 25 (D): CA 55.263 55.263 55.547 -0.284 RESID 25 (D): CB 41.924 41.924 41.590 0.334 RESID 25 (D): H 8.344 8.344 8.697 -0.353 RESID 26 (D): N 118.495 118.495 124.308 -5.813 RESID 26 (D): HA 4.380 4.380 4.419 -0.039 RESID 26 (D): C 175.281 175.281 176.720 -1.439 RESID 26 (D): CA 55.516 55.516 56.623 -1.107 RESID 26 (D): CB 40.022 40.022 41.335 -1.313 RESID 26 (D): H 8.051 8.051 8.311 -0.260 RESID 27 (D): N 116.103 116.103 118.362 -2.259 RESID 27 (D): HA 4.742 4.742 4.503 0.239 RESID 27 (D): C 176.915 176.915 176.002 0.913 RESID 27 (D): CA 52.362 52.362 54.755 -2.393 RESID 27 (D): CB 40.072 40.072 41.550 -1.478 RESID 27 (D): H 7.938 7.938 7.972 -0.034 RESID 28 (A): N 124.052 124.052 121.112 2.940 RESID 28 (A): HA 4.417 4.417 4.247 0.170 RESID 28 (A): C 177.373 177.373 177.311 0.062 RESID 28 (A): CA 53.403 53.403 52.724 0.679 RESID 28 (A): CB 19.372 19.372 19.185 0.187 RESID 28 (A): H 7.744 7.744 7.298 0.446 RESID 29 (T): N 110.406 110.406 116.181 -5.775 RESID 29 (T): HA 4.930 4.930 4.603 0.327 RESID 29 (T): C 177.067 177.067 175.835 1.232 RESID 29 (T): CA 59.178 59.178 59.962 -0.784 RESID 29 (T): CB 73.462 73.462 70.664 2.798 RESID 30 (V): N 119.256 119.256 120.201 -0.945 RESID 30 (V): HA 3.444 3.444 3.675 -0.231 RESID 30 (V): C 177.185 177.185 177.481 -0.296 RESID 30 (V): CA 67.625 67.625 66.510 1.115 RESID 30 (V): CB 32.074 32.074 31.459 0.616 RESID 31 (G): N 107.468 107.468 105.781 1.687 RESID 31 (G): C 175.422 175.422 175.342 0.080 RESID 31 (G): CA 48.664 48.664 47.278 1.386 RESID 31 (G): H 9.272 9.272 8.349 0.923 RESID 32 (D): N 120.430 120.430 122.516 -2.086 RESID 32 (D): HA 4.413 4.413 4.407 0.006 RESID 32 (D): C 179.301 179.301 178.285 1.016 RESID 32 (D): CA 57.692 57.692 57.553 0.139 RESID 32 (D): CB 41.204 41.204 40.789 0.415 RESID 32 (D): H 7.459 7.459 7.977 -0.518 RESID 33 (V): N 121.415 121.415 119.637 1.778 RESID 33 (V): HA 3.774 3.774 3.766 0.008 RESID 33 (V): C 178.067 178.067 178.115 -0.048 RESID 33 (V): CA 66.792 66.792 66.479 0.313 RESID 33 (V): CB 31.618 31.618 31.890 -0.272 RESID 34 (L): N 118.789 118.789 117.101 1.688 RESID 34 (L): HA 3.990 3.990 4.053 -0.063 RESID 34 (L): C 178.878 178.878 178.553 0.325 RESID 34 (L): CA 58.381 58.381 57.923 0.458 RESID 34 (L): CB 40.896 40.896 40.752 0.144 RESID 35 (R): N 118.530 118.530 119.447 -0.917 RESID 35 (R): HA 3.863 3.863 4.075 -0.212 RESID 35 (R): C 180.276 180.276 178.640 1.636 RESID 35 (R): CA 60.258 60.258 58.696 1.562 RESID 35 (R): CB 30.798 30.798 28.910 1.888 RESID 36 (S): N 117.304 117.304 116.104 1.200 RESID 36 (S): HA 4.392 4.392 4.441 -0.049 RESID 36 (S): C 177.009 177.009 176.451 0.558 RESID 36 (S): CA 62.477 62.477 61.590 0.887 RESID 36 (S): CB 63.051 63.051 63.169 -0.118 RESID 36 (S): H 8.312 8.312 7.643 0.669 RESID 37 (L): N 124.397 124.397 122.843 1.554 RESID 37 (L): HA 4.226 4.226 4.254 -0.028 RESID 37 (L): C 178.642 178.642 178.462 0.180 RESID 37 (L): CA 58.453 58.453 57.928 0.525 RESID 37 (L): CB 42.606 42.606 41.283 1.323 RESID 38 (E): N 116.114 116.114 117.790 -1.676 RESID 38 (E): HA 3.721 3.721 4.358 -0.637 RESID 38 (E): C 176.950 176.950 178.184 -1.234 RESID 38 (E): CA 61.020 61.020 58.641 2.379 RESID 38 (E): CB 29.735 29.735 28.923 0.812 RESID 38 (E): H 7.766 7.766 7.920 -0.154 RESID 39 (A): N 117.203 117.203 121.193 -3.990 RESID 39 (A): HA 4.217 4.217 4.144 0.073 RESID 39 (A): C 178.901 178.901 178.875 0.026 RESID 39 (A): CA 53.403 53.403 54.068 -0.665 RESID 39 (A): CB 18.828 18.828 18.819 0.009 RESID 39 (A): H 7.402 7.402 7.616 -0.214 RESID 40 (E): N 117.510 117.510 117.426 0.084 RESID 40 (E): HA 4.124 4.124 4.229 -0.105 RESID 40 (E): C 176.386 176.386 177.174 -0.788 RESID 40 (E): CA 57.402 57.402 57.129 0.273 RESID 40 (E): CB 31.003 31.003 30.745 0.258 RESID 40 (E): H 7.897 7.897 7.657 0.240 RESID 41 (Y): N 116.741 116.741 120.378 -3.637 RESID 41 (Y): HA 4.645 4.645 4.454 0.191 RESID 41 (Y): C 175.457 175.457 176.551 -1.094 RESID 41 (Y): CA 56.423 56.423 58.533 -2.110 RESID 41 (Y): CB 38.479 38.479 37.707 0.772 RESID 41 (Y): H 7.835 7.835 8.400 -0.565 RESID 42 (D): N 126.302 126.302 126.667 -0.365 RESID 42 (D): HA 4.417 4.417 4.435 -0.018 RESID 42 (D): C 179.254 179.254 177.963 1.291 RESID 42 (D): CA 57.366 57.366 57.138 0.229 RESID 42 (D): CB 40.246 40.246 40.777 -0.531 RESID 42 (D): H 8.762 8.762 8.631 0.131 RESID 43 (G): N 104.595 104.595 107.913 -3.318 RESID 43 (G): C 173.988 173.988 174.717 -0.729 RESID 43 (G): CA 46.163 46.163 46.125 0.038 RESID 43 (G): H 9.069 9.069 8.695 0.374 RESID 44 (L): N 115.649 115.649 119.453 -3.804 RESID 44 (L): HA 4.322 4.322 4.294 0.028 RESID 44 (L): C 176.456 176.456 175.862 0.594 RESID 44 (L): CA 53.890 53.890 53.303 0.587 RESID 44 (L): CB 41.668 41.668 42.435 -0.767 RESID 45 (A): N 124.270 124.270 121.792 2.478 RESID 45 (A): HA 3.929 3.929 4.123 -0.194 RESID 45 (A): C 179.042 179.042 178.220 0.822 RESID 45 (A): CA 54.418 54.418 53.419 1.000 RESID 45 (A): CB 17.958 17.958 18.282 -0.324 RESID 45 (A): H 7.330 7.330 7.151 0.179 RESID 46 (G): N 111.754 111.754 114.101 -2.347 RESID 46 (G): C 174.446 174.446 174.928 -0.482 RESID 46 (G): CA 46.018 46.018 46.365 -0.347 RESID 46 (G): H 8.393 8.393 8.786 -0.393 RESID 47 (R): N 116.125 116.125 117.721 -1.596 RESID 47 (R): HA 4.470 4.470 4.585 -0.115 RESID 47 (R): C 175.398 175.398 176.370 -0.972 RESID 47 (R): CA 56.061 56.061 57.225 -1.164 RESID 47 (R): CB 31.618 31.618 31.695 -0.077 RESID 48 (L): N 117.031 117.031 116.514 0.517 RESID 48 (L): HA 4.694 4.694 4.808 -0.114 RESID 48 (L): C 176.491 176.491 175.190 1.301 RESID 48 (L): CA 56.051 56.051 55.173 0.878 RESID 48 (L): CB 43.263 43.263 42.732 0.531 RESID 49 (I): N 118.516 118.516 118.471 0.045 RESID 49 (I): HA 4.694 4.694 5.051 -0.357 RESID 49 (I): C 176.092 176.092 173.683 2.409 RESID 49 (I): CA 59.214 59.214 59.941 -0.727 RESID 49 (I): CB 41.469 41.469 42.161 -0.692 RESID 50 (E): N 127.173 127.173 123.898 3.275 RESID 50 (E): HA 4.498 4.498 4.614 -0.116 RESID 50 (E): C 175.116 175.116 175.171 -0.055 RESID 50 (E): CA 56.169 56.169 56.018 0.151 RESID 50 (E): CB 34.051 34.051 33.915 0.136 RESID 50 (E): H 9.208 9.208 8.510 0.698 RESID 51 (D): N 129.393 129.393 125.588 3.805 RESID 51 (D): HA 4.294 4.294 4.405 -0.111 RESID 51 (D): C 175.986 175.986 175.774 0.212 RESID 51 (D): CA 55.480 55.480 55.061 0.419 RESID 51 (D): CB 39.612 39.612 40.300 -0.688 RESID 51 (D): H 9.539 9.539 8.857 0.682 RESID 52 (G): N 102.951 102.951 104.100 -1.149 RESID 52 (G): C 172.377 172.377 173.832 -1.455 RESID 52 (G): CA 45.800 45.800 45.363 0.437 RESID 52 (G): H 8.255 8.255 8.366 -0.111 RESID 53 (E): N 119.826 119.826 118.948 0.878 RESID 53 (E): HA 4.791 4.791 4.722 0.069 RESID 53 (E): C 174.634 174.634 177.737 -3.103 RESID 53 (E): CA 53.522 53.522 54.376 -0.854 RESID 53 (E): CB 33.433 33.433 31.451 1.982 RESID 53 (E): H 7.542 7.542 7.531 0.011 RESID 54 (V): N 122.950 122.950 112.793 10.157 RESID 54 (V): HA 3.827 3.827 3.903 -0.076 RESID 54 (V): C 177.173 177.173 176.116 1.057 RESID 54 (V): CA 64.435 64.435 64.543 -0.108 RESID 54 (V): CB 31.344 31.344 32.315 -0.971 RESID 55 (K): N 101.377 101.377 115.716 -14.339 RESID 55 (K): HA 4.108 4.108 4.438 -0.330 RESID 55 (K): C 173.830 173.830 173.830 0.000 RESID 55 (K): CA 55.180 55.180 55.722 -0.542 RESID 55 (K): CB 33.343 33.343 33.032 0.311 RESID 55 (K): H 8.510 8.510 7.650 0.860 RESID 56 (P): HA 4.061 4.061 4.507 -0.446 RESID 56 (P): C 176.656 176.656 176.919 -0.263 RESID 56 (P): CA 64.652 64.652 64.113 0.539 RESID 56 (P): CB 31.622 31.622 32.031 -0.409 RESID 57 (H): N 113.983 113.983 114.909 -0.926 RESID 57 (H): HA 4.136 4.136 4.103 0.033 RESID 57 (H): C 174.364 174.364 174.738 -0.374 RESID 57 (H): CA 58.321 58.321 57.136 1.185 RESID 57 (H): CB 27.884 27.884 28.678 -0.794 RESID 57 (H): H 8.291 8.291 8.672 -0.381 RESID 58 (V): N 122.302 122.302 119.520 2.782 RESID 58 (V): HA 4.132 4.132 4.071 0.061 RESID 58 (V): C 175.351 175.351 174.850 0.501 RESID 58 (V): CA 63.383 63.383 62.251 1.132 RESID 58 (V): CB 31.882 31.882 32.698 -0.816 RESID 59 (N): N 126.310 126.310 127.571 -1.261 RESID 59 (N): HA 5.190 5.190 4.827 0.363 RESID 59 (N): C 173.588 173.588 173.608 -0.020 RESID 59 (N): CA 51.879 51.879 52.188 -0.309 RESID 59 (N): CB 40.784 40.784 39.104 1.680 RESID 60 (V): N 124.311 124.311 118.969 5.342 RESID 60 (V): HA 5.247 5.247 4.550 0.697 RESID 60 (V): C 174.893 174.893 174.328 0.565 RESID 60 (V): CA 60.701 60.701 60.935 -0.234 RESID 60 (V): CB 33.570 33.570 33.869 -0.299 RESID 61 (L): N 126.125 126.125 125.906 0.219 RESID 61 (L): HA 5.247 5.247 4.935 0.312 RESID 61 (L): C 175.868 175.868 175.430 0.438 RESID 61 (L): CA 52.906 52.906 54.130 -1.224 RESID 61 (L): CB 44.458 44.458 46.209 -1.751 RESID 62 (K): N 121.151 121.151 122.562 -1.411 RESID 62 (K): HA 4.877 4.877 4.704 0.173 RESID 62 (K): C 176.139 176.139 176.699 -0.560 RESID 62 (K): CA 54.719 54.719 54.390 0.329 RESID 62 (K): CB 34.653 34.653 33.442 1.211 RESID 62 (K): H 9.120 9.120 8.803 0.317 RESID 63 (N): N 128.748 128.748 126.603 2.145 RESID 63 (N): HA 4.494 4.494 4.408 0.086 RESID 63 (N): C 175.492 175.492 174.865 0.627 RESID 63 (N): CA 54.501 54.501 54.455 0.046 RESID 63 (N): CB 37.234 37.234 37.854 -0.620 RESID 64 (G): N 101.502 101.502 104.082 -2.580 RESID 64 (G): C 173.106 173.106 174.071 -0.965 RESID 64 (G): CA 45.764 45.764 45.128 0.636 RESID 64 (G): H 8.052 8.052 8.841 -0.789 RESID 65 (R): N 121.729 121.729 123.691 -1.962 RESID 65 (R): HA 4.689 4.689 4.430 0.259 RESID 65 (R): C 175.328 175.328 175.301 0.027 RESID 65 (R): CA 54.211 54.211 54.122 0.089 RESID 65 (R): CB 32.167 32.167 30.317 1.850 RESID 66 (E): N 127.198 127.198 128.390 -1.192 RESID 66 (E): HA 4.409 4.409 4.321 0.088 RESID 66 (E): C 179.312 179.312 177.323 1.989 RESID 66 (E): CA 57.945 57.945 56.441 1.504 RESID 66 (E): CB 29.977 29.977 29.645 0.332 RESID 66 (E): H 9.505 9.505 9.018 0.487 RESID 67 (V): N 117.696 117.696 124.359 -6.663 RESID 67 (V): HA 4.095 4.095 4.029 0.066 RESID 67 (V): C 179.019 179.019 176.407 2.612 RESID 67 (V): CA 65.160 65.160 64.540 0.620 RESID 67 (V): CB 31.047 31.047 31.475 -0.428 RESID 68 (V): N 121.124 121.124 114.614 6.510 RESID 68 (V): HA 4.014 4.014 3.892 0.122 RESID 68 (V): C 176.104 176.104 176.487 -0.383 RESID 68 (V): CA 64.067 64.067 64.036 0.031 RESID 68 (V): CB 30.867 30.867 31.256 -0.390 RESID 69 (H): N 117.992 117.992 118.855 -0.863 RESID 69 (H): HA 4.897 4.897 4.565 0.332 RESID 69 (H): C 175.034 175.034 175.402 -0.368 RESID 69 (H): CA 55.734 55.734 57.303 -1.569 RESID 69 (H): CB 30.639 30.639 30.062 0.577 RESID 69 (H): H 7.347 7.347 7.711 -0.364 RESID 70 (L): N 123.360 123.360 115.180 8.180 RESID 70 (L): HA 4.742 4.742 4.716 0.026 RESID 70 (L): C 175.116 175.116 175.844 -0.728 RESID 70 (L): CA 53.631 53.631 52.731 0.900 RESID 70 (L): CB 39.893 39.893 43.887 -3.994 RESID 71 (D): N 120.898 120.898 121.348 -0.450 RESID 71 (D): HA 5.231 5.231 4.525 0.706 RESID 71 (D): C 176.809 176.809 176.265 0.544 RESID 71 (D): CA 53.051 53.051 56.247 -3.196 RESID 71 (D): CB 42.738 42.738 40.341 2.397 RESID 71 (D): H 7.776 7.776 8.387 -0.611 RESID 72 (G): N 107.726 107.726 111.025 -3.299 RESID 72 (G): C 178.008 178.008 175.222 2.786 RESID 72 (G): CA 46.547 46.547 46.131 0.416 RESID 72 (G): H 8.044 8.044 8.351 -0.307 RESID 73 (M): N 126.964 126.964 118.151 8.813 RESID 73 (M): HA 3.943 3.943 4.493 -0.550 RESID 73 (M): C 176.538 176.538 175.444 1.094 RESID 73 (M): CA 57.148 57.148 57.072 0.076 RESID 73 (M): CB 33.100 33.100 33.237 -0.138 RESID 73 (M): H 9.771 9.771 7.736 2.035 RESID 74 (A): N 118.820 118.820 117.588 1.232 RESID 74 (A): HA 4.433 4.433 4.502 -0.069 RESID 74 (A): C 176.198 176.198 176.522 -0.324 RESID 74 (A): CA 51.906 51.906 52.070 -0.164 RESID 74 (A): CB 18.429 18.429 18.873 -0.444 RESID 74 (A): H 7.615 7.615 7.781 -0.166 RESID 75 (T): N 116.102 116.102 115.396 0.706 RESID 75 (T): HA 3.924 3.924 4.309 -0.385 RESID 75 (T): C 172.789 172.789 175.133 -2.344 RESID 75 (T): CA 65.591 65.591 63.312 2.279 RESID 75 (T): CB 69.653 69.653 69.409 0.244 RESID 76 (A): N 100.620 100.620 121.796 -21.176 RESID 76 (A): HA 4.230 4.230 4.412 -0.182 RESID 76 (A): C 176.221 176.221 175.719 0.502 RESID 76 (A): CA 52.133 52.133 52.254 -0.121 RESID 76 (A): CB 19.946 19.946 19.348 0.598 RESID 76 (A): H 8.659 8.659 7.866 0.793 RESID 77 (L): N 120.277 120.277 121.762 -1.485 RESID 77 (L): HA 4.624 4.624 4.523 0.101 RESID 77 (L): C 173.435 173.435 175.927 -2.492 RESID 77 (L): CA 53.403 53.403 54.742 -1.339 RESID 77 (L): CB 46.685 46.685 42.680 4.005 RESID 78 (D): N 120.357 120.357 119.356 1.001 RESID 78 (D): HA 5.043 5.043 4.765 0.278 RESID 78 (D): C 174.634 174.634 174.334 0.300 RESID 78 (D): CA 52.979 52.979 52.956 0.023 RESID 78 (D): CB 45.522 45.522 43.492 2.030 RESID 78 (D): H 8.944 8.944 8.173 0.771 RESID 79 (D): N 116.839 116.839 120.284 -3.445 RESID 79 (D): HA 4.323 4.323 4.763 -0.440 RESID 79 (D): C 177.655 177.655 177.460 0.195 RESID 79 (D): CA 56.459 56.459 55.586 0.873 RESID 79 (D): CB 42.309 42.309 41.207 1.102 RESID 79 (D): H 8.285 8.285 8.654 -0.369 RESID 80 (G): N 115.504 115.504 115.228 0.276 RESID 80 (G): C 174.893 174.893 174.549 0.344 RESID 80 (G): CA 45.111 45.111 45.438 -0.327 RESID 80 (G): H 9.336 9.336 8.766 0.570 RESID 81 (D): N 122.009 122.009 123.119 -1.110 RESID 81 (D): HA 4.840 4.840 4.649 0.191 RESID 81 (D): C 174.082 174.082 175.212 -1.130 RESID 81 (D): CA 55.734 55.734 54.368 1.366 RESID 81 (D): CB 42.288 42.288 41.157 1.131 RESID 81 (D): H 8.211 8.211 7.659 0.552 RESID 82 (A): N 119.417 119.417 128.151 -8.734 RESID 82 (A): HA 5.756 5.756 4.574 1.182 RESID 82 (A): C 177.890 177.890 176.298 1.592 RESID 82 (A): CA 49.353 49.353 51.388 -2.035 RESID 82 (A): CB 20.604 20.604 19.487 1.117 RESID 82 (A): H 8.381 8.381 8.504 -0.123 RESID 83 (V): N 127.546 127.546 125.895 1.651 RESID 83 (V): HA 5.182 5.182 4.442 0.740 RESID 83 (V): C 174.987 174.987 175.695 -0.708 RESID 83 (V): CA 60.084 60.084 61.184 -1.100 RESID 83 (V): CB 33.574 33.574 31.244 2.329 RESID 84 (S): N 121.871 121.871 124.688 -2.817 RESID 84 (S): HA 5.373 5.373 5.156 0.217 RESID 84 (S): C 173.165 173.165 173.879 -0.714 RESID 84 (S): CA 56.967 56.967 57.728 -0.761 RESID 84 (S): CB 65.083 65.083 64.442 0.641 RESID 84 (S): H 8.877 8.877 8.347 0.530 RESID 85 (V): N 122.351 122.351 117.025 5.326 RESID 85 (V): HA 4.844 4.844 4.772 0.072 RESID 85 (V): C 173.953 173.953 173.729 0.224 RESID 85 (V): CA 61.897 61.897 61.031 0.866 RESID 85 (V): CB 33.433 33.433 35.516 -2.083 RESID 86 (F): N 124.445 124.445 120.568 3.877 RESID 86 (F): HA 5.227 5.227 5.114 0.113 RESID 86 (F): C 173.500 173.500 173.587 -0.087 RESID 86 (F): CA 54.164 54.164 54.657 -0.493 RESID 86 (F): CB 40.707 40.707 42.324 -1.617 RESID 86 (F): H 9.174 9.174 8.933 0.241 RESID 87 (P): HA 4.424 4.424 3.441 0.983 RESID 87 (P): CA 61.528 61.528 61.063 0.465 RESID 87 (P): CB 29.027 29.027 30.763 -1.736 RESID 88 (P): HA 4.533 4.533 4.480 0.053 RESID 88 (P): C 177.397 177.397 177.539 -0.142 RESID 88 (P): CA 62.767 62.767 63.083 -0.316 RESID 88 (P): CB 32.024 32.024 31.828 0.196 RESID 89 (V): N 122.083 122.083 119.832 2.251 RESID 89 (V): HA 4.002 4.002 4.015 -0.013 RESID 89 (V): C 176.198 176.198 175.723 0.475 RESID 89 (V): CA 62.544 62.544 62.855 -0.311 RESID 89 (V): CB 32.544 32.544 31.762 0.782 RESID 90 (A): N 127.234 127.234 121.098 6.136 RESID 90 (A): HA 4.331 4.331 4.479 -0.148 RESID 90 (A): C 177.878 177.878 177.123 0.755 RESID 90 (A): CA 52.508 52.508 52.161 0.347 RESID 90 (A): CB 19.263 19.263 19.963 -0.700 RESID 90 (A): H 8.332 8.332 7.936 0.396 RESID 91 (G): N 109.104 109.104 107.586 1.518 RESID 91 (G): C 173.694 173.694 173.136 0.558 RESID 91 (G): CA 45.220 45.220 44.104 1.116 RESID 91 (G): H 8.267 8.267 8.067 0.200 N HA C CA CB H RESID -10 (R): -2.222 -0.212 1.850 0.351 -0.430 ----- RESID -9 (D): -1.318 -0.309 0.594 0.814 -1.857 0.435 RESID -8 (Y): -1.627 0.040 -0.234 -0.985 -0.822 -0.453 RESID -7 (K): 4.495 -0.116 -0.073 -0.639 2.936 0.213 RESID -6 (D): 1.387 ----- ----- ----- ----- -0.312 RESID -3 (D): ----- -0.368 -0.955 0.487 -1.104 ----- RESID -2 (K): 2.640 0.153 -0.889 -1.086 0.427 -0.660 RESID -1 (G): 1.729 ----- 0.735 -0.151 ----- 0.142 RESID 0 (V): 1.538 -0.138 0.806 0.243 0.453 0.852 RESID 1 (M): 2.264 -0.332 -1.604 -0.290 -1.422 0.631 RESID 2 (E): -0.041 0.094 -0.278 0.074 0.465 0.341 RESID 3 (L): 0.176 0.279 0.385 -1.452 0.691 ----- RESID 4 (E): -0.777 -0.248 -1.796 -0.498 1.188 0.198 RESID 5 (L): -0.328 0.405 -1.234 -0.762 1.238 ----- RESID 6 (R): -3.209 0.566 -0.386 -0.815 2.403 ----- RESID 7 (F): -4.184 0.502 0.791 0.277 1.702 0.240 RESID 8 (F): -2.644 -0.091 -1.565 0.447 2.454 -1.215 RESID 9 (A): ----- 0.063 ----- -1.222 0.772 ----- RESID 10 (T): ----- -0.177 0.000 -0.709 -0.018 ----- RESID 11 (F): -2.307 0.403 -0.123 -2.179 -0.611 -0.590 RESID 12 (R): 1.392 -0.294 0.384 -1.291 -1.004 ----- RESID 13 (E): 0.103 -0.236 -0.286 0.167 0.704 -0.570 RESID 14 (V): -2.646 -0.072 0.140 -0.041 0.451 ----- RESID 15 (V): 1.086 -0.251 0.591 1.778 0.625 ----- RESID 16 (G): 0.167 ----- -0.251 -0.425 ----- 0.447 RESID 17 (Q): -0.422 0.027 -0.608 -0.074 2.356 ----- RESID 18 (K): -0.579 -0.400 0.143 1.875 -0.404 -0.204 RESID 19 (S): -3.281 0.723 0.045 -0.926 -0.413 -0.166 RESID 20 (I): 0.897 -0.169 0.266 0.330 1.225 ----- RESID 21 (Y): 2.490 0.163 0.250 -0.063 0.043 0.070 RESID 22 (W): -0.894 0.202 -0.480 -1.965 3.057 0.062 RESID 23 (R): 3.131 0.249 1.375 -0.807 -1.040 ----- RESID 24 (V): -2.206 0.041 -0.063 -0.580 1.225 ----- RESID 25 (D): 2.016 0.249 -0.449 -0.284 0.334 -0.353 RESID 26 (D): -5.813 -0.039 -1.439 -1.107 -1.313 -0.260 RESID 27 (D): -2.259 0.239 0.913 -2.393 -1.478 -0.034 RESID 28 (A): 2.940 0.170 0.062 0.679 0.187 0.446 RESID 29 (T): -5.775 0.327 1.232 -0.784 2.798 ----- RESID 30 (V): -0.945 -0.231 -0.296 1.115 0.616 ----- RESID 31 (G): 1.687 ----- 0.080 1.386 ----- 0.923 RESID 32 (D): -2.086 0.006 1.016 0.139 0.415 -0.518 RESID 33 (V): 1.778 0.008 -0.048 0.313 -0.272 ----- RESID 34 (L): 1.688 -0.063 0.325 0.458 0.144 ----- RESID 35 (R): -0.917 -0.212 1.636 1.562 1.888 ----- RESID 36 (S): 1.200 -0.049 0.558 0.887 -0.118 0.669 RESID 37 (L): 1.554 -0.028 0.180 0.525 1.323 ----- RESID 38 (E): -1.676 -0.637 -1.234 2.379 0.812 -0.154 RESID 39 (A): -3.990 0.073 0.026 -0.665 0.009 -0.214 RESID 40 (E): 0.084 -0.105 -0.788 0.273 0.258 0.240 RESID 41 (Y): -3.637 0.191 -1.094 -2.110 0.772 -0.565 RESID 42 (D): -0.365 -0.018 1.291 0.229 -0.531 0.131 RESID 43 (G): -3.318 ----- -0.729 0.038 ----- 0.374 RESID 44 (L): -3.804 0.028 0.594 0.587 -0.767 ----- RESID 45 (A): 2.478 -0.194 0.822 1.000 -0.324 0.179 RESID 46 (G): -2.347 ----- -0.482 -0.347 ----- -0.393 RESID 47 (R): -1.596 -0.115 -0.972 -1.164 -0.077 ----- RESID 48 (L): 0.517 -0.114 1.301 0.878 0.531 ----- RESID 49 (I): 0.045 -0.357 2.409 -0.727 -0.692 ----- RESID 50 (E): 3.275 -0.116 -0.055 0.151 0.136 0.698 RESID 51 (D): 3.805 -0.111 0.212 0.419 -0.688 0.682 RESID 52 (G): -1.149 ----- -1.455 0.437 ----- -0.111 RESID 53 (E): 0.878 0.069 -3.103 -0.854 1.982 0.011 RESID 54 (V): 10.157 -0.076 1.057 -0.108 -0.971 ----- RESID 55 (K): -14.339 -0.330 0.000 -0.542 0.311 0.860 RESID 56 (P): ----- -0.446 -0.263 0.539 -0.409 ----- RESID 57 (H): -0.926 0.033 -0.374 1.185 -0.794 -0.381 RESID 58 (V): 2.782 0.061 0.501 1.132 -0.816 ----- RESID 59 (N): -1.261 0.363 -0.020 -0.309 1.680 ----- RESID 60 (V): 5.342 0.697 0.565 -0.234 -0.299 ----- RESID 61 (L): 0.219 0.312 0.438 -1.224 -1.751 ----- RESID 62 (K): -1.411 0.173 -0.560 0.329 1.211 0.317 RESID 63 (N): 2.145 0.086 0.627 0.046 -0.620 ----- RESID 64 (G): -2.580 ----- -0.965 0.636 ----- -0.789 RESID 65 (R): -1.962 0.259 0.027 0.089 1.850 ----- RESID 66 (E): -1.192 0.088 1.989 1.504 0.332 0.487 RESID 67 (V): -6.663 0.066 2.612 0.620 -0.428 ----- RESID 68 (V): 6.510 0.122 -0.383 0.031 -0.390 ----- RESID 69 (H): -0.863 0.332 -0.368 -1.569 0.577 -0.364 RESID 70 (L): 8.180 0.026 -0.728 0.900 -3.994 ----- RESID 71 (D): -0.450 0.706 0.544 -3.196 2.397 -0.611 RESID 72 (G): -3.299 ----- 2.786 0.416 ----- -0.307 RESID 73 (M): 8.813 -0.550 1.094 0.076 -0.138 2.035 RESID 74 (A): 1.232 -0.069 -0.324 -0.164 -0.444 -0.166 RESID 75 (T): 0.706 -0.385 -2.344 2.279 0.244 ----- RESID 76 (A): -21.176 -0.182 0.502 -0.121 0.598 0.793 RESID 77 (L): -1.485 0.101 -2.492 -1.339 4.005 ----- RESID 78 (D): 1.001 0.278 0.300 0.023 2.030 0.771 RESID 79 (D): -3.445 -0.440 0.195 0.873 1.102 -0.369 RESID 80 (G): 0.276 ----- 0.344 -0.327 ----- 0.570 RESID 81 (D): -1.110 0.191 -1.130 1.366 1.131 0.552 RESID 82 (A): -8.734 1.182 1.592 -2.035 1.117 -0.123 RESID 83 (V): 1.651 0.740 -0.708 -1.100 2.329 ----- RESID 84 (S): -2.817 0.217 -0.714 -0.761 0.641 0.530 RESID 85 (V): 5.326 0.072 0.224 0.866 -2.083 ----- RESID 86 (F): 3.877 0.113 -0.087 -0.493 -1.617 0.241 RESID 87 (P): ----- 0.983 ----- 0.465 -1.736 ----- RESID 88 (P): ----- 0.053 -0.142 -0.316 0.196 ----- RESID 89 (V): 2.251 -0.013 0.475 -0.311 0.782 ----- RESID 90 (A): 6.136 -0.148 0.755 0.347 -0.700 0.396 RESID 91 (G): 1.518 ----- 0.558 1.116 ----- 0.200 DATA CS_STAT_INFO N RMS: 4.110 ppm Count: 94 Average Difference: 0.282 +/- 4.123 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 110 Average Difference: -0.082 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 98 Average Difference: -0.042 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 100 Average Difference: 0.056 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 89 Average Difference: -0.299 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 94 Average Difference: -0.364 +/- 0.681 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.190 -0.026 RESID -11 (G): CA 45.228 45.228 44.187 1.041 RESID -10 (R): N 120.532 120.532 119.608 0.924 RESID -10 (R): HA 4.299 4.299 4.393 -0.094 RESID -10 (R): C 175.927 175.927 175.993 -0.066 RESID -10 (R): CA 56.069 56.069 56.364 -0.295 RESID -10 (R): CB 30.844 30.844 30.437 0.407 RESID -9 (D): N 121.418 121.418 119.096 2.322 RESID -9 (D): HA 4.572 4.572 4.648 -0.076 RESID -9 (D): C 175.763 175.763 176.824 -1.061 RESID -9 (D): CA 54.247 54.247 55.875 -1.628 RESID -9 (D): CB 41.136 41.136 41.266 -0.130 RESID -9 (D): H 8.390 8.390 7.987 0.403 RESID -8 (Y): N 120.455 120.455 116.641 3.814 RESID -8 (Y): HA 4.510 4.510 4.023 0.487 RESID -8 (Y): C 175.528 175.528 175.573 -0.045 RESID -8 (Y): CA 57.982 57.982 58.931 -0.949 RESID -8 (Y): CB 38.757 38.757 37.908 0.849 RESID -8 (Y): H 8.019 8.019 7.870 0.149 RESID -7 (K): N 123.104 123.104 118.545 4.559 RESID -7 (K): HA 4.266 4.266 4.006 0.260 RESID -7 (K): C 176.021 176.021 174.965 1.056 RESID -7 (K): CA 56.096 56.096 57.654 -1.558 RESID -7 (K): CB 33.332 33.332 31.721 1.611 RESID -7 (K): H 8.163 8.163 8.459 -0.296 RESID -6 (D): N 121.396 121.396 121.723 -0.327 RESID -6 (D): H 8.237 8.237 8.394 -0.157 RESID -3 (D): HA 4.237 4.237 4.433 -0.196 RESID -3 (D): C 176.256 176.256 176.901 -0.645 RESID -3 (D): CA 54.309 54.309 54.625 -0.316 RESID -3 (D): CB 41.158 41.158 41.839 -0.681 RESID -2 (K): N 121.971 121.971 123.316 -1.345 RESID -2 (K): HA 4.278 4.278 4.156 0.122 RESID -2 (K): C 177.138 177.138 177.343 -0.205 RESID -2 (K): CA 56.568 56.568 57.410 -0.842 RESID -2 (K): CB 33.057 33.057 32.488 0.569 RESID -2 (K): H 8.011 8.011 8.625 -0.614 RESID -1 (G): N 111.332 111.332 110.431 0.901 RESID -1 (G): C 174.094 174.094 173.356 0.738 RESID -1 (G): CA 45.474 45.474 46.209 -0.735 RESID -1 (G): H 8.542 8.542 8.205 0.337 RESID 0 (V): N 110.402 110.402 110.240 0.162 RESID 0 (V): HA 5.138 5.138 4.968 0.170 RESID 0 (V): C 173.353 173.353 173.427 -0.074 RESID 0 (V): CA 60.193 60.193 59.743 0.450 RESID 0 (V): CB 72.951 72.951 71.335 1.616 RESID 0 (V): H 8.331 8.331 7.517 0.814 RESID 1 (M): N 118.897 118.897 120.111 -1.214 RESID 1 (M): HA 4.813 4.813 4.962 -0.149 RESID 1 (M): C 172.295 172.295 174.754 -2.459 RESID 1 (M): CA 54.284 54.284 53.740 0.544 RESID 1 (M): CB 35.591 35.591 35.227 0.364 RESID 1 (M): H 9.373 9.373 8.908 0.465 RESID 2 (E): N 122.636 122.636 123.958 -1.322 RESID 2 (E): HA 5.256 5.256 4.905 0.351 RESID 2 (E): C 174.822 174.822 175.263 -0.441 RESID 2 (E): CA 55.480 55.480 55.562 -0.082 RESID 2 (E): CB 32.756 32.756 31.321 1.435 RESID 2 (E): H 9.237 9.237 8.647 0.590 RESID 3 (L): N 125.615 125.615 124.630 0.985 RESID 3 (L): HA 5.114 5.114 5.067 0.047 RESID 3 (L): C 175.434 175.434 175.025 0.409 RESID 3 (L): CA 52.689 52.689 53.454 -0.765 RESID 3 (L): CB 46.507 46.507 46.248 0.259 RESID 4 (E): N 122.713 122.713 123.484 -0.771 RESID 4 (E): HA 4.459 4.459 4.804 -0.345 RESID 4 (E): C 173.953 173.953 175.523 -1.570 RESID 4 (E): CA 54.465 54.465 54.780 -0.315 RESID 4 (E): CB 31.480 31.480 30.652 0.828 RESID 4 (E): H 8.428 8.428 8.879 -0.451 RESID 5 (L): N 128.582 128.582 128.482 0.100 RESID 5 (L): HA 5.000 5.000 4.574 0.426 RESID 5 (L): C 174.869 174.869 176.269 -1.400 RESID 5 (L): CA 52.387 52.387 53.264 -0.877 RESID 5 (L): CB 42.675 42.675 41.430 1.245 RESID 6 (R): N 120.502 120.502 123.710 -3.208 RESID 6 (R): HA 4.909 4.909 4.348 0.561 RESID 6 (R): C 174.094 174.094 174.464 -0.370 RESID 6 (R): CA 53.958 53.958 54.927 -0.969 RESID 6 (R): CB 33.054 33.054 30.729 2.325 RESID 7 (F): N 118.205 118.205 122.135 -3.930 RESID 7 (F): HA 4.931 4.931 4.633 0.298 RESID 7 (F): C 175.175 175.175 174.347 0.828 RESID 7 (F): CA 57.185 57.185 56.699 0.486 RESID 7 (F): CB 42.438 42.438 41.254 1.184 RESID 7 (F): H 8.097 8.097 7.758 0.339 RESID 8 (F): N 117.421 117.421 119.840 -2.419 RESID 8 (F): HA 4.515 4.515 4.631 -0.116 RESID 8 (F): C 174.270 174.270 175.749 -1.479 RESID 8 (F): CA 57.211 57.211 56.809 0.401 RESID 8 (F): CB 43.500 43.500 41.230 2.270 RESID 8 (F): H 6.785 6.785 8.005 -1.220 RESID 9 (A): HA 4.049 4.049 3.997 0.052 RESID 9 (A): CA 53.403 53.403 54.362 -0.959 RESID 9 (A): CB 17.855 17.855 17.183 0.672 RESID 10 (T): HA 4.049 4.049 4.193 -0.144 RESID 10 (T): C 176.821 176.821 176.830 -0.009 RESID 10 (T): CA 65.403 65.403 66.164 -0.761 RESID 10 (T): CB 68.798 68.798 68.774 0.024 RESID 11 (F): N 116.872 116.872 118.893 -2.021 RESID 11 (F): HA 4.681 4.681 4.289 0.392 RESID 11 (F): C 177.350 177.350 177.506 -0.156 RESID 11 (F): CA 56.351 56.351 58.858 -2.506 RESID 11 (F): CB 36.644 36.644 37.398 -0.753 RESID 11 (F): H 7.454 7.454 8.110 -0.656 RESID 12 (R): N 121.435 121.435 119.885 1.550 RESID 12 (R): HA 3.647 3.647 4.106 -0.459 RESID 12 (R): C 178.114 178.114 177.717 0.397 RESID 12 (R): CA 58.634 58.634 59.644 -1.010 RESID 12 (R): CB 29.291 29.291 30.082 -0.791 RESID 13 (E): N 118.241 118.241 117.910 0.331 RESID 13 (E): HA 3.910 3.910 4.177 -0.267 RESID 13 (E): C 178.360 178.360 178.420 -0.060 RESID 13 (E): CA 58.743 58.743 58.538 0.205 RESID 13 (E): CB 29.027 29.027 28.319 0.708 RESID 13 (E): H 7.312 7.312 7.916 -0.604 RESID 14 (V): N 116.891 116.891 118.932 -2.041 RESID 14 (V): HA 3.666 3.666 3.771 -0.105 RESID 14 (V): C 177.255 177.255 177.142 0.113 RESID 14 (V): CA 65.337 65.337 65.362 -0.026 RESID 14 (V): CB 32.309 32.309 31.754 0.555 RESID 15 (V): N 116.993 116.993 116.806 0.187 RESID 15 (V): HA 3.241 3.241 3.419 -0.178 RESID 15 (V): C 177.067 177.067 176.771 0.296 RESID 15 (V): CA 64.321 64.321 63.062 1.259 RESID 15 (V): CB 31.958 31.958 31.571 0.387 RESID 16 (G): N 107.110 107.110 107.592 -0.482 RESID 16 (G): C 173.459 173.459 173.967 -0.508 RESID 16 (G): CA 44.966 44.966 45.361 -0.395 RESID 16 (G): H 8.054 8.054 7.687 0.367 RESID 17 (Q): N 114.225 114.225 116.875 -2.650 RESID 17 (Q): HA 4.542 4.542 4.625 -0.083 RESID 17 (Q): C 173.435 173.435 174.641 -1.206 RESID 17 (Q): CA 53.885 53.885 54.274 -0.389 RESID 17 (Q): CB 33.085 33.085 32.314 0.771 RESID 18 (K): N 117.725 117.725 120.952 -3.227 RESID 18 (K): HA 3.990 3.990 4.325 -0.335 RESID 18 (K): C 175.880 175.880 176.339 -0.459 RESID 18 (K): CA 58.852 58.852 56.975 1.877 RESID 18 (K): CB 32.822 32.822 33.247 -0.425 RESID 18 (K): H 8.398 8.398 8.533 -0.135 RESID 19 (S): N 111.541 111.541 112.311 -0.770 RESID 19 (S): HA 5.658 5.658 4.956 0.702 RESID 19 (S): C 173.294 173.294 172.905 0.389 RESID 19 (S): CA 56.604 56.604 57.214 -0.610 RESID 19 (S): CB 65.282 65.282 66.344 -1.062 RESID 19 (S): H 7.552 7.552 7.512 0.040 RESID 20 (I): N 119.365 119.365 116.403 2.962 RESID 20 (I): HA 4.531 4.531 4.700 -0.169 RESID 20 (I): C 173.388 173.388 173.017 0.371 RESID 20 (I): CA 59.497 59.497 59.170 0.327 RESID 20 (I): CB 42.009 42.009 41.159 0.850 RESID 21 (Y): N 121.568 121.568 120.045 1.523 RESID 21 (Y): HA 5.524 5.524 5.688 -0.164 RESID 21 (Y): C 175.927 175.927 175.973 -0.046 RESID 21 (Y): CA 57.257 57.257 57.334 -0.077 RESID 21 (Y): CB 39.701 39.701 39.469 0.232 RESID 21 (Y): H 8.568 8.568 8.553 0.015 RESID 22 (W): N 125.691 125.691 126.521 -0.830 RESID 22 (W): HA 5.251 5.251 5.075 0.176 RESID 22 (W): C 174.787 174.787 175.174 -0.387 RESID 22 (W): CA 54.465 54.465 56.108 -1.643 RESID 22 (W): CB 35.215 35.215 32.297 2.918 RESID 22 (W): H 9.178 9.178 9.039 0.139 RESID 23 (R): N 123.824 123.824 120.473 3.351 RESID 23 (R): HA 5.406 5.406 4.975 0.431 RESID 23 (R): C 175.927 175.927 174.429 1.498 RESID 23 (R): CA 55.263 55.263 56.217 -0.954 RESID 23 (R): CB 30.830 30.830 31.731 -0.901 RESID 24 (V): N 118.260 118.260 120.723 -2.463 RESID 24 (V): HA 4.718 4.718 4.689 0.029 RESID 24 (V): C 174.411 174.411 174.409 0.002 RESID 24 (V): CA 58.453 58.453 58.903 -0.450 RESID 24 (V): CB 36.137 36.137 34.793 1.344 RESID 25 (D): N 121.307 121.307 118.982 2.325 RESID 25 (D): HA 4.714 4.714 4.601 0.113 RESID 25 (D): C 176.915 176.915 176.436 0.479 RESID 25 (D): CA 55.263 55.263 54.710 0.553 RESID 25 (D): CB 41.924 41.924 41.584 0.341 RESID 25 (D): H 8.344 8.344 8.272 0.072 RESID 26 (D): N 118.495 118.495 119.178 -0.683 RESID 26 (D): HA 4.380 4.380 4.460 -0.080 RESID 26 (D): C 175.281 175.281 176.603 -1.322 RESID 26 (D): CA 55.516 55.516 56.163 -0.646 RESID 26 (D): CB 40.022 40.022 41.231 -1.209 RESID 26 (D): H 8.051 8.051 8.616 -0.565 RESID 27 (D): N 116.103 116.103 118.477 -2.374 RESID 27 (D): HA 4.742 4.742 4.602 0.140 RESID 27 (D): C 176.915 176.915 175.831 1.084 RESID 27 (D): CA 52.362 52.362 54.727 -2.365 RESID 27 (D): CB 40.072 40.072 41.645 -1.573 RESID 27 (D): H 7.938 7.938 7.894 0.044 RESID 28 (A): N 124.052 124.052 120.810 3.242 RESID 28 (A): HA 4.417 4.417 4.487 -0.070 RESID 28 (A): C 177.373 177.373 176.810 0.563 RESID 28 (A): CA 53.403 53.403 52.188 1.215 RESID 28 (A): CB 19.372 19.372 19.777 -0.405 RESID 28 (A): H 7.744 7.744 7.499 0.245 RESID 29 (T): N 110.406 110.406 112.379 -1.973 RESID 29 (T): HA 4.930 4.930 4.698 0.232 RESID 29 (T): C 177.067 177.067 175.552 1.515 RESID 29 (T): CA 59.178 59.178 60.330 -1.152 RESID 29 (T): CB 73.462 73.462 71.282 2.180 RESID 30 (V): N 119.256 119.256 119.811 -0.555 RESID 30 (V): HA 3.444 3.444 3.587 -0.143 RESID 30 (V): C 177.185 177.185 177.664 -0.479 RESID 30 (V): CA 67.625 67.625 66.501 1.124 RESID 30 (V): CB 32.074 32.074 31.471 0.603 RESID 31 (G): N 107.468 107.468 106.692 0.776 RESID 31 (G): C 175.422 175.422 175.452 -0.030 RESID 31 (G): CA 48.664 48.664 47.203 1.461 RESID 31 (G): H 9.272 9.272 8.367 0.905 RESID 32 (D): N 120.430 120.430 122.683 -2.253 RESID 32 (D): HA 4.413 4.413 4.371 0.042 RESID 32 (D): C 179.301 179.301 178.446 0.855 RESID 32 (D): CA 57.692 57.692 57.880 -0.188 RESID 32 (D): CB 41.204 41.204 40.381 0.823 RESID 32 (D): H 7.459 7.459 8.208 -0.749 RESID 33 (V): N 121.415 121.415 119.714 1.701 RESID 33 (V): HA 3.774 3.774 3.823 -0.049 RESID 33 (V): C 178.067 178.067 177.789 0.278 RESID 33 (V): CA 66.792 66.792 66.825 -0.033 RESID 33 (V): CB 31.618 31.618 31.748 -0.130 RESID 34 (L): N 118.789 118.789 117.573 1.216 RESID 34 (L): HA 3.990 3.990 3.998 -0.008 RESID 34 (L): C 178.878 178.878 178.688 0.190 RESID 34 (L): CA 58.381 58.381 58.128 0.253 RESID 34 (L): CB 40.896 40.896 40.594 0.302 RESID 35 (R): N 118.530 118.530 120.557 -2.027 RESID 35 (R): HA 3.863 3.863 4.030 -0.167 RESID 35 (R): C 180.276 180.276 178.707 1.569 RESID 35 (R): CA 60.258 60.258 58.216 2.042 RESID 35 (R): CB 30.798 30.798 29.476 1.322 RESID 36 (S): N 117.304 117.304 115.421 1.883 RESID 36 (S): HA 4.392 4.392 4.421 -0.029 RESID 36 (S): C 177.009 177.009 176.612 0.397 RESID 36 (S): CA 62.477 62.477 61.825 0.652 RESID 36 (S): CB 63.051 63.051 63.244 -0.193 RESID 36 (S): H 8.312 8.312 7.872 0.440 RESID 37 (L): N 124.397 124.397 122.320 2.077 RESID 37 (L): HA 4.226 4.226 4.173 0.053 RESID 37 (L): C 178.642 178.642 178.576 0.066 RESID 37 (L): CA 58.453 58.453 57.947 0.506 RESID 37 (L): CB 42.606 42.606 41.155 1.451 RESID 38 (E): N 116.114 116.114 117.962 -1.848 RESID 38 (E): HA 3.721 3.721 4.310 -0.589 RESID 38 (E): C 176.950 176.950 177.861 -0.911 RESID 38 (E): CA 61.020 61.020 58.615 2.405 RESID 38 (E): CB 29.735 29.735 29.076 0.659 RESID 38 (E): H 7.766 7.766 7.775 -0.009 RESID 39 (A): N 117.203 117.203 121.836 -4.633 RESID 39 (A): HA 4.217 4.217 4.163 0.054 RESID 39 (A): C 178.901 178.901 179.062 -0.161 RESID 39 (A): CA 53.403 53.403 54.462 -1.059 RESID 39 (A): CB 18.828 18.828 18.081 0.747 RESID 39 (A): H 7.402 7.402 7.628 -0.226 RESID 40 (E): N 117.510 117.510 117.541 -0.031 RESID 40 (E): HA 4.124 4.124 4.183 -0.059 RESID 40 (E): C 176.386 176.386 176.870 -0.484 RESID 40 (E): CA 57.402 57.402 57.472 -0.070 RESID 40 (E): CB 31.003 31.003 30.310 0.693 RESID 40 (E): H 7.897 7.897 7.779 0.118 RESID 41 (Y): N 116.741 116.741 119.852 -3.111 RESID 41 (Y): HA 4.645 4.645 4.504 0.141 RESID 41 (Y): C 175.457 175.457 176.713 -1.256 RESID 41 (Y): CA 56.423 56.423 57.911 -1.488 RESID 41 (Y): CB 38.479 38.479 38.327 0.152 RESID 41 (Y): H 7.835 7.835 8.360 -0.525 RESID 42 (D): N 126.302 126.302 126.203 0.099 RESID 42 (D): HA 4.417 4.417 4.475 -0.058 RESID 42 (D): C 179.254 179.254 177.872 1.382 RESID 42 (D): CA 57.366 57.366 57.551 -0.185 RESID 42 (D): CB 40.246 40.246 40.990 -0.744 RESID 42 (D): H 8.762 8.762 8.794 -0.032 RESID 43 (G): N 104.595 104.595 106.003 -1.408 RESID 43 (G): C 173.988 173.988 174.606 -0.618 RESID 43 (G): CA 46.163 46.163 45.561 0.602 RESID 43 (G): H 9.069 9.069 8.681 0.388 RESID 44 (L): N 115.649 115.649 119.825 -4.176 RESID 44 (L): HA 4.322 4.322 4.289 0.033 RESID 44 (L): C 176.456 176.456 175.559 0.897 RESID 44 (L): CA 53.890 53.890 53.071 0.819 RESID 44 (L): CB 41.668 41.668 42.452 -0.784 RESID 45 (A): N 124.270 124.270 121.953 2.317 RESID 45 (A): HA 3.929 3.929 4.223 -0.294 RESID 45 (A): C 179.042 179.042 178.153 0.889 RESID 45 (A): CA 54.418 54.418 52.471 1.948 RESID 45 (A): CB 17.958 17.958 18.797 -0.839 RESID 45 (A): H 7.330 7.330 7.206 0.124 RESID 46 (G): N 111.754 111.754 112.035 -0.281 RESID 46 (G): C 174.446 174.446 174.703 -0.257 RESID 46 (G): CA 46.018 46.018 46.554 -0.536 RESID 46 (G): H 8.393 8.393 8.745 -0.352 RESID 47 (R): N 116.125 116.125 117.381 -1.256 RESID 47 (R): HA 4.470 4.470 4.596 -0.126 RESID 47 (R): C 175.398 175.398 175.552 -0.154 RESID 47 (R): CA 56.061 56.061 56.815 -0.754 RESID 47 (R): CB 31.618 31.618 30.976 0.642 RESID 48 (L): N 117.031 117.031 114.057 2.974 RESID 48 (L): HA 4.694 4.694 4.871 -0.177 RESID 48 (L): C 176.491 176.491 174.709 1.782 RESID 48 (L): CA 56.051 56.051 54.597 1.454 RESID 48 (L): CB 43.263 43.263 43.242 0.021 RESID 49 (I): N 118.516 118.516 118.905 -0.389 RESID 49 (I): HA 4.694 4.694 4.800 -0.106 RESID 49 (I): C 176.092 176.092 173.749 2.343 RESID 49 (I): CA 59.214 59.214 60.182 -0.968 RESID 49 (I): CB 41.469 41.469 41.362 0.107 RESID 50 (E): N 127.173 127.173 125.082 2.091 RESID 50 (E): HA 4.498 4.498 4.640 -0.142 RESID 50 (E): C 175.116 175.116 175.142 -0.026 RESID 50 (E): CA 56.169 56.169 55.598 0.571 RESID 50 (E): CB 34.051 34.051 33.982 0.069 RESID 50 (E): H 9.208 9.208 8.617 0.591 RESID 51 (D): N 129.393 129.393 126.994 2.399 RESID 51 (D): HA 4.294 4.294 4.375 -0.081 RESID 51 (D): C 175.986 175.986 175.574 0.412 RESID 51 (D): CA 55.480 55.480 55.234 0.246 RESID 51 (D): CB 39.612 39.612 40.309 -0.697 RESID 51 (D): H 9.539 9.539 8.880 0.659 RESID 52 (G): N 102.951 102.951 102.751 0.200 RESID 52 (G): C 172.377 172.377 174.215 -1.838 RESID 52 (G): CA 45.800 45.800 45.407 0.393 RESID 52 (G): H 8.255 8.255 8.448 -0.193 RESID 53 (E): N 119.826 119.826 118.300 1.526 RESID 53 (E): HA 4.791 4.791 4.650 0.141 RESID 53 (E): C 174.634 174.634 177.748 -3.114 RESID 53 (E): CA 53.522 53.522 54.505 -0.983 RESID 53 (E): CB 33.433 33.433 31.475 1.958 RESID 53 (E): H 7.542 7.542 7.485 0.057 RESID 54 (V): N 122.950 122.950 115.027 7.923 RESID 54 (V): HA 3.827 3.827 4.096 -0.269 RESID 54 (V): C 177.173 177.173 176.290 0.883 RESID 54 (V): CA 64.435 64.435 64.727 -0.292 RESID 54 (V): CB 31.344 31.344 32.570 -1.226 RESID 55 (K): N 101.377 101.377 115.612 -14.235 RESID 55 (K): HA 4.108 4.108 4.450 -0.342 RESID 55 (K): C 173.830 173.830 173.834 -0.004 RESID 55 (K): CA 55.180 55.180 55.582 -0.402 RESID 55 (K): CB 33.343 33.343 33.279 0.064 RESID 55 (K): H 8.510 8.510 7.588 0.922 RESID 56 (P): HA 4.061 4.061 4.434 -0.373 RESID 56 (P): C 176.656 176.656 176.634 0.022 RESID 56 (P): CA 64.652 64.652 64.010 0.642 RESID 56 (P): CB 31.622 31.622 32.161 -0.539 RESID 57 (H): N 113.983 113.983 115.365 -1.382 RESID 57 (H): HA 4.136 4.136 4.164 -0.028 RESID 57 (H): C 174.364 174.364 174.863 -0.499 RESID 57 (H): CA 58.321 58.321 57.447 0.874 RESID 57 (H): CB 27.884 27.884 28.666 -0.782 RESID 57 (H): H 8.291 8.291 8.546 -0.255 RESID 58 (V): N 122.302 122.302 119.508 2.794 RESID 58 (V): HA 4.132 4.132 4.109 0.023 RESID 58 (V): C 175.351 175.351 174.856 0.495 RESID 58 (V): CA 63.383 63.383 62.011 1.372 RESID 58 (V): CB 31.882 31.882 32.697 -0.815 RESID 59 (N): N 126.310 126.310 127.012 -0.702 RESID 59 (N): HA 5.190 5.190 4.902 0.288 RESID 59 (N): C 173.588 173.588 173.825 -0.237 RESID 59 (N): CA 51.879 51.879 52.054 -0.175 RESID 59 (N): CB 40.784 40.784 39.286 1.498 RESID 60 (V): N 124.311 124.311 118.357 5.954 RESID 60 (V): HA 5.247 5.247 4.544 0.703 RESID 60 (V): C 174.893 174.893 174.166 0.727 RESID 60 (V): CA 60.701 60.701 60.921 -0.220 RESID 60 (V): CB 33.570 33.570 34.100 -0.530 RESID 61 (L): N 126.125 126.125 124.233 1.892 RESID 61 (L): HA 5.247 5.247 5.115 0.132 RESID 61 (L): C 175.868 175.868 175.912 -0.044 RESID 61 (L): CA 52.906 52.906 53.693 -0.787 RESID 61 (L): CB 44.458 44.458 46.526 -2.068 RESID 62 (K): N 121.151 121.151 119.071 2.080 RESID 62 (K): HA 4.877 4.877 4.505 0.372 RESID 62 (K): C 176.139 176.139 175.897 0.242 RESID 62 (K): CA 54.719 54.719 56.116 -1.397 RESID 62 (K): CB 34.653 34.653 33.819 0.834 RESID 62 (K): H 9.120 9.120 8.431 0.689 RESID 63 (N): N 128.748 128.748 127.300 1.448 RESID 63 (N): HA 4.494 4.494 4.359 0.135 RESID 63 (N): C 175.492 175.492 175.644 -0.152 RESID 63 (N): CA 54.501 54.501 54.276 0.225 RESID 63 (N): CB 37.234 37.234 37.673 -0.439 RESID 64 (G): N 101.502 101.502 102.816 -1.314 RESID 64 (G): C 173.106 173.106 173.868 -0.762 RESID 64 (G): CA 45.764 45.764 45.126 0.638 RESID 64 (G): H 8.052 8.052 8.758 -0.706 RESID 65 (R): N 121.729 121.729 123.196 -1.467 RESID 65 (R): HA 4.689 4.689 4.412 0.277 RESID 65 (R): C 175.328 175.328 175.390 -0.062 RESID 65 (R): CA 54.211 54.211 54.318 -0.107 RESID 65 (R): CB 32.167 32.167 31.007 1.160 RESID 66 (E): N 127.198 127.198 128.544 -1.346 RESID 66 (E): HA 4.409 4.409 4.397 0.012 RESID 66 (E): C 179.312 179.312 177.367 1.945 RESID 66 (E): CA 57.945 57.945 56.408 1.537 RESID 66 (E): CB 29.977 29.977 29.829 0.148 RESID 66 (E): H 9.505 9.505 8.965 0.540 RESID 67 (V): N 117.696 117.696 124.924 -7.228 RESID 67 (V): HA 4.095 4.095 4.016 0.079 RESID 67 (V): C 179.019 179.019 176.975 2.044 RESID 67 (V): CA 65.160 65.160 64.380 0.780 RESID 67 (V): CB 31.047 31.047 31.089 -0.042 RESID 68 (V): N 121.124 121.124 116.938 4.186 RESID 68 (V): HA 4.014 4.014 3.793 0.221 RESID 68 (V): C 176.104 176.104 176.066 0.038 RESID 68 (V): CA 64.067 64.067 64.558 -0.491 RESID 68 (V): CB 30.867 30.867 30.619 0.248 RESID 69 (H): N 117.992 117.992 117.816 0.176 RESID 69 (H): HA 4.897 4.897 4.652 0.245 RESID 69 (H): C 175.034 175.034 174.895 0.139 RESID 69 (H): CA 55.734 55.734 57.323 -1.589 RESID 69 (H): CB 30.639 30.639 30.294 0.345 RESID 69 (H): H 7.347 7.347 7.683 -0.336 RESID 70 (L): N 123.360 123.360 117.428 5.932 RESID 70 (L): HA 4.742 4.742 4.838 -0.096 RESID 70 (L): C 175.116 175.116 175.426 -0.310 RESID 70 (L): CA 53.631 53.631 52.955 0.676 RESID 70 (L): CB 39.893 39.893 43.036 -3.143 RESID 71 (D): N 120.898 120.898 121.534 -0.636 RESID 71 (D): HA 5.231 5.231 4.591 0.640 RESID 71 (D): C 176.809 176.809 175.977 0.832 RESID 71 (D): CA 53.051 53.051 55.307 -2.256 RESID 71 (D): CB 42.738 42.738 40.408 2.330 RESID 71 (D): H 7.776 7.776 8.428 -0.652 RESID 72 (G): N 107.726 107.726 111.328 -3.602 RESID 72 (G): C 178.008 178.008 175.237 2.771 RESID 72 (G): CA 46.547 46.547 46.350 0.197 RESID 72 (G): H 8.044 8.044 8.377 -0.333 RESID 73 (M): N 126.964 126.964 118.517 8.447 RESID 73 (M): HA 3.943 3.943 4.396 -0.453 RESID 73 (M): C 176.538 176.538 175.485 1.053 RESID 73 (M): CA 57.148 57.148 57.059 0.089 RESID 73 (M): CB 33.100 33.100 32.941 0.159 RESID 73 (M): H 9.771 9.771 7.929 1.842 RESID 74 (A): N 118.820 118.820 116.568 2.252 RESID 74 (A): HA 4.433 4.433 4.580 -0.147 RESID 74 (A): C 176.198 176.198 176.603 -0.405 RESID 74 (A): CA 51.906 51.906 52.129 -0.223 RESID 74 (A): CB 18.429 18.429 18.737 -0.308 RESID 74 (A): H 7.615 7.615 7.859 -0.244 RESID 75 (T): N 116.102 116.102 116.391 -0.289 RESID 75 (T): HA 3.924 3.924 4.283 -0.359 RESID 75 (T): C 172.789 172.789 175.157 -2.368 RESID 75 (T): CA 65.591 65.591 63.077 2.514 RESID 75 (T): CB 69.653 69.653 69.298 0.355 RESID 76 (A): N 100.620 100.620 122.063 -21.443 RESID 76 (A): HA 4.230 4.230 4.401 -0.171 RESID 76 (A): C 176.221 176.221 176.089 0.132 RESID 76 (A): CA 52.133 52.133 51.710 0.423 RESID 76 (A): CB 19.946 19.946 19.230 0.716 RESID 76 (A): H 8.659 8.659 8.082 0.577 RESID 77 (L): N 120.277 120.277 120.616 -0.339 RESID 77 (L): HA 4.624 4.624 4.493 0.131 RESID 77 (L): C 173.435 173.435 175.464 -2.029 RESID 77 (L): CA 53.403 53.403 56.091 -2.688 RESID 77 (L): CB 46.685 46.685 42.506 4.179 RESID 78 (D): N 120.357 120.357 122.497 -2.140 RESID 78 (D): HA 5.043 5.043 4.722 0.321 RESID 78 (D): C 174.634 174.634 174.661 -0.027 RESID 78 (D): CA 52.979 52.979 52.364 0.615 RESID 78 (D): CB 45.522 45.522 43.502 2.020 RESID 78 (D): H 8.944 8.944 8.060 0.884 RESID 79 (D): N 116.839 116.839 119.729 -2.890 RESID 79 (D): HA 4.323 4.323 4.606 -0.283 RESID 79 (D): C 177.655 177.655 177.218 0.437 RESID 79 (D): CA 56.459 56.459 54.736 1.723 RESID 79 (D): CB 42.309 42.309 40.774 1.535 RESID 79 (D): H 8.285 8.285 8.684 -0.399 RESID 80 (G): N 115.504 115.504 112.155 3.349 RESID 80 (G): C 174.893 174.893 174.156 0.737 RESID 80 (G): CA 45.111 45.111 45.732 -0.621 RESID 80 (G): H 9.336 9.336 8.584 0.752 RESID 81 (D): N 122.009 122.009 120.206 1.803 RESID 81 (D): HA 4.840 4.840 4.672 0.168 RESID 81 (D): C 174.082 174.082 174.492 -0.410 RESID 81 (D): CA 55.734 55.734 54.152 1.582 RESID 81 (D): CB 42.288 42.288 42.978 -0.690 RESID 81 (D): H 8.211 8.211 7.543 0.668 RESID 82 (A): N 119.417 119.417 125.115 -5.698 RESID 82 (A): HA 5.756 5.756 5.237 0.519 RESID 82 (A): C 177.890 177.890 176.648 1.242 RESID 82 (A): CA 49.353 49.353 50.523 -1.170 RESID 82 (A): CB 20.604 20.604 20.200 0.404 RESID 82 (A): H 8.381 8.381 8.607 -0.226 RESID 83 (V): N 127.546 127.546 125.689 1.857 RESID 83 (V): HA 5.182 5.182 4.110 1.072 RESID 83 (V): C 174.987 174.987 175.108 -0.121 RESID 83 (V): CA 60.084 60.084 62.187 -2.103 RESID 83 (V): CB 33.574 33.574 31.776 1.798 RESID 84 (S): N 121.871 121.871 124.761 -2.890 RESID 84 (S): HA 5.373 5.373 5.160 0.213 RESID 84 (S): C 173.165 173.165 173.407 -0.242 RESID 84 (S): CA 56.967 56.967 58.181 -1.214 RESID 84 (S): CB 65.083 65.083 64.779 0.304 RESID 84 (S): H 8.877 8.877 8.587 0.290 RESID 85 (V): N 122.351 122.351 117.565 4.786 RESID 85 (V): HA 4.844 4.844 4.706 0.138 RESID 85 (V): C 173.953 173.953 173.385 0.568 RESID 85 (V): CA 61.897 61.897 60.815 1.082 RESID 85 (V): CB 33.433 33.433 35.005 -1.572 RESID 86 (F): N 124.445 124.445 121.340 3.105 RESID 86 (F): HA 5.227 5.227 5.160 0.067 RESID 86 (F): C 173.500 173.500 173.729 -0.229 RESID 86 (F): CA 54.164 54.164 54.597 -0.433 RESID 86 (F): CB 40.707 40.707 41.813 -1.106 RESID 86 (F): H 9.174 9.174 8.995 0.179 RESID 87 (P): HA 4.424 4.424 3.295 1.129 RESID 87 (P): CA 61.528 61.528 60.968 0.560 RESID 87 (P): CB 29.027 29.027 30.544 -1.517 RESID 88 (P): HA 4.533 4.533 4.367 0.166 RESID 88 (P): C 177.397 177.397 177.457 -0.060 RESID 88 (P): CA 62.767 62.767 62.741 0.026 RESID 88 (P): CB 32.024 32.024 31.885 0.139 RESID 89 (V): N 122.083 122.083 117.457 4.626 RESID 89 (V): HA 4.002 4.002 3.958 0.044 RESID 89 (V): C 176.198 176.198 176.651 -0.453 RESID 89 (V): CA 62.544 62.544 64.060 -1.516 RESID 89 (V): CB 32.544 32.544 30.887 1.657 RESID 90 (A): N 127.234 127.234 123.072 4.162 RESID 90 (A): HA 4.331 4.331 4.160 0.171 RESID 90 (A): C 177.878 177.878 177.821 0.057 RESID 90 (A): CA 52.508 52.508 54.125 -1.617 RESID 90 (A): CB 19.263 19.263 19.112 0.151 RESID 90 (A): H 8.332 8.332 8.435 -0.103 RESID 91 (G): N 109.104 109.104 104.187 4.917 RESID 91 (G): C 173.694 173.694 173.850 -0.156 RESID 91 (G): CA 45.220 45.220 44.616 0.604 RESID 91 (G): H 8.267 8.267 8.227 0.040 N HA C CA CB H RESID -10 (R): 0.924 -0.094 -0.066 -0.295 0.407 ----- RESID -9 (D): 2.322 -0.076 -1.061 -1.628 -0.130 0.403 RESID -8 (Y): 3.814 0.487 -0.045 -0.949 0.849 0.149 RESID -7 (K): 4.559 0.260 1.056 -1.558 1.611 -0.296 RESID -6 (D): -0.327 ----- ----- ----- ----- -0.157 RESID -3 (D): ----- -0.196 -0.645 -0.316 -0.681 ----- RESID -2 (K): -1.345 0.122 -0.205 -0.842 0.569 -0.614 RESID -1 (G): 0.901 ----- 0.738 -0.735 ----- 0.337 RESID 0 (V): 0.162 0.170 -0.074 0.450 1.616 0.814 RESID 1 (M): -1.214 -0.149 -2.459 0.544 0.364 0.465 RESID 2 (E): -1.322 0.351 -0.441 -0.082 1.435 0.590 RESID 3 (L): 0.985 0.047 0.409 -0.765 0.259 ----- RESID 4 (E): -0.771 -0.345 -1.570 -0.315 0.828 -0.451 RESID 5 (L): 0.100 0.426 -1.400 -0.877 1.245 ----- RESID 6 (R): -3.208 0.561 -0.370 -0.969 2.325 ----- RESID 7 (F): -3.930 0.298 0.828 0.486 1.184 0.339 RESID 8 (F): -2.419 -0.116 -1.479 0.401 2.270 -1.220 RESID 9 (A): ----- 0.052 ----- -0.959 0.672 ----- RESID 10 (T): ----- -0.144 -0.009 -0.761 0.024 ----- RESID 11 (F): -2.021 0.392 -0.156 -2.506 -0.753 -0.656 RESID 12 (R): 1.550 -0.459 0.397 -1.010 -0.791 ----- RESID 13 (E): 0.331 -0.267 -0.060 0.205 0.708 -0.604 RESID 14 (V): -2.041 -0.105 0.113 -0.026 0.555 ----- RESID 15 (V): 0.187 -0.178 0.296 1.259 0.387 ----- RESID 16 (G): -0.482 ----- -0.508 -0.395 ----- 0.367 RESID 17 (Q): -2.650 -0.083 -1.206 -0.389 0.771 ----- RESID 18 (K): -3.227 -0.335 -0.459 1.877 -0.425 -0.135 RESID 19 (S): -0.770 0.702 0.389 -0.610 -1.062 0.040 RESID 20 (I): 2.962 -0.169 0.371 0.327 0.850 ----- RESID 21 (Y): 1.523 -0.164 -0.046 -0.077 0.232 0.015 RESID 22 (W): -0.830 0.176 -0.387 -1.643 2.918 0.139 RESID 23 (R): 3.351 0.431 1.498 -0.954 -0.901 ----- RESID 24 (V): -2.463 0.029 0.002 -0.450 1.344 ----- RESID 25 (D): 2.325 0.113 0.479 0.553 0.341 0.072 RESID 26 (D): -0.683 -0.080 -1.322 -0.646 -1.209 -0.565 RESID 27 (D): -2.374 0.140 1.084 -2.365 -1.573 0.044 RESID 28 (A): 3.242 -0.070 0.563 1.215 -0.405 0.245 RESID 29 (T): -1.973 0.232 1.515 -1.152 2.180 ----- RESID 30 (V): -0.555 -0.143 -0.479 1.124 0.603 ----- RESID 31 (G): 0.776 ----- -0.030 1.461 ----- 0.905 RESID 32 (D): -2.253 0.042 0.855 -0.188 0.823 -0.749 RESID 33 (V): 1.701 -0.049 0.278 -0.033 -0.130 ----- RESID 34 (L): 1.216 -0.008 0.190 0.253 0.302 ----- RESID 35 (R): -2.027 -0.167 1.569 2.042 1.322 ----- RESID 36 (S): 1.883 -0.029 0.397 0.652 -0.193 0.440 RESID 37 (L): 2.077 0.053 0.066 0.506 1.451 ----- RESID 38 (E): -1.848 -0.589 -0.911 2.405 0.659 -0.009 RESID 39 (A): -4.633 0.054 -0.161 -1.059 0.747 -0.226 RESID 40 (E): -0.031 -0.059 -0.484 -0.070 0.693 0.118 RESID 41 (Y): -3.111 0.141 -1.256 -1.488 0.152 -0.525 RESID 42 (D): 0.099 -0.058 1.382 -0.185 -0.744 -0.032 RESID 43 (G): -1.408 ----- -0.618 0.602 ----- 0.388 RESID 44 (L): -4.176 0.033 0.897 0.819 -0.784 ----- RESID 45 (A): 2.317 -0.294 0.889 1.948 -0.839 0.124 RESID 46 (G): -0.281 ----- -0.257 -0.536 ----- -0.352 RESID 47 (R): -1.256 -0.126 -0.154 -0.754 0.642 ----- RESID 48 (L): 2.974 -0.177 1.782 1.454 0.021 ----- RESID 49 (I): -0.389 -0.106 2.343 -0.968 0.107 ----- RESID 50 (E): 2.091 -0.142 -0.026 0.571 0.069 0.591 RESID 51 (D): 2.399 -0.081 0.412 0.246 -0.697 0.659 RESID 52 (G): 0.200 ----- -1.838 0.393 ----- -0.193 RESID 53 (E): 1.526 0.141 -3.114 -0.983 1.958 0.057 RESID 54 (V): 7.923 -0.269 0.883 -0.292 -1.226 ----- RESID 55 (K): -14.235 -0.342 -0.004 -0.402 0.064 0.922 RESID 56 (P): ----- -0.373 0.022 0.642 -0.539 ----- RESID 57 (H): -1.382 -0.028 -0.499 0.874 -0.782 -0.255 RESID 58 (V): 2.794 0.023 0.495 1.372 -0.815 ----- RESID 59 (N): -0.702 0.288 -0.237 -0.175 1.498 ----- RESID 60 (V): 5.954 0.703 0.727 -0.220 -0.530 ----- RESID 61 (L): 1.892 0.132 -0.044 -0.787 -2.068 ----- RESID 62 (K): 2.080 0.372 0.242 -1.397 0.834 0.689 RESID 63 (N): 1.448 0.135 -0.152 0.225 -0.439 ----- RESID 64 (G): -1.314 ----- -0.762 0.638 ----- -0.706 RESID 65 (R): -1.467 0.277 -0.062 -0.107 1.160 ----- RESID 66 (E): -1.346 0.012 1.945 1.537 0.148 0.540 RESID 67 (V): -7.228 0.079 2.044 0.780 -0.042 ----- RESID 68 (V): 4.186 0.221 0.038 -0.491 0.248 ----- RESID 69 (H): 0.176 0.245 0.139 -1.589 0.345 -0.336 RESID 70 (L): 5.932 -0.096 -0.310 0.676 -3.143 ----- RESID 71 (D): -0.636 0.640 0.832 -2.256 2.330 -0.652 RESID 72 (G): -3.602 ----- 2.771 0.197 ----- -0.333 RESID 73 (M): 8.447 -0.453 1.053 0.089 0.159 1.842 RESID 74 (A): 2.252 -0.147 -0.405 -0.223 -0.308 -0.244 RESID 75 (T): -0.289 -0.359 -2.368 2.514 0.355 ----- RESID 76 (A): -21.443 -0.171 0.132 0.423 0.716 0.577 RESID 77 (L): -0.339 0.131 -2.029 -2.688 4.179 ----- RESID 78 (D): -2.140 0.321 -0.027 0.615 2.020 0.884 RESID 79 (D): -2.890 -0.283 0.437 1.723 1.535 -0.399 RESID 80 (G): 3.349 ----- 0.737 -0.621 ----- 0.752 RESID 81 (D): 1.803 0.168 -0.410 1.582 -0.690 0.668 RESID 82 (A): -5.698 0.519 1.242 -1.170 0.404 -0.226 RESID 83 (V): 1.857 1.072 -0.121 -2.103 1.798 ----- RESID 84 (S): -2.890 0.213 -0.242 -1.214 0.304 0.290 RESID 85 (V): 4.786 0.138 0.568 1.082 -1.572 ----- RESID 86 (F): 3.105 0.067 -0.229 -0.433 -1.106 0.179 RESID 87 (P): ----- 1.129 ----- 0.560 -1.517 ----- RESID 88 (P): ----- 0.166 -0.060 0.026 0.139 ----- RESID 89 (V): 4.626 0.044 -0.453 -1.516 1.657 ----- RESID 90 (A): 4.162 0.171 0.057 -1.617 0.151 -0.103 RESID 91 (G): 4.917 ----- -0.156 0.604 ----- 0.040 DATA CS_STAT_INFO N RMS: 3.884 ppm Count: 94 Average Difference: 0.037 +/- 3.905 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 110 Average Difference: -0.097 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 98 Average Difference: -0.033 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 100 Average Difference: 0.098 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 89 Average Difference: -0.331 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 94 Average Difference: -0.336 +/- 0.674 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 173.066 1.098 RESID -11 (G): CA 45.228 45.228 45.733 -0.505 RESID -10 (R): N 120.532 120.532 121.257 -0.725 RESID -10 (R): HA 4.299 4.299 4.617 -0.318 RESID -10 (R): C 175.927 175.927 173.923 2.004 RESID -10 (R): CA 56.069 56.069 54.846 1.223 RESID -10 (R): CB 30.844 30.844 32.820 -1.976 RESID -9 (D): N 121.418 121.418 114.786 6.632 RESID -9 (D): HA 4.572 4.572 4.802 -0.230 RESID -9 (D): C 175.763 175.763 175.933 -0.170 RESID -9 (D): CA 54.247 54.247 53.235 1.012 RESID -9 (D): CB 41.136 41.136 41.885 -0.749 RESID -9 (D): H 8.390 8.390 8.486 -0.096 RESID -8 (Y): N 120.455 120.455 114.457 5.998 RESID -8 (Y): HA 4.510 4.510 3.986 0.524 RESID -8 (Y): C 175.528 175.528 176.370 -0.842 RESID -8 (Y): CA 57.982 57.982 60.688 -2.706 RESID -8 (Y): CB 38.757 38.757 36.953 1.804 RESID -8 (Y): H 8.019 8.019 8.261 -0.242 RESID -7 (K): N 123.104 123.104 121.080 2.024 RESID -7 (K): HA 4.266 4.266 4.193 0.073 RESID -7 (K): C 176.021 176.021 176.273 -0.252 RESID -7 (K): CA 56.096 56.096 56.462 -0.366 RESID -7 (K): CB 33.332 33.332 32.741 0.591 RESID -7 (K): H 8.163 8.163 7.871 0.292 RESID -6 (D): N 121.396 121.396 119.529 1.867 RESID -6 (D): H 8.237 8.237 8.438 -0.201 RESID -3 (D): HA 4.237 4.237 4.813 -0.576 RESID -3 (D): C 176.256 176.256 174.552 1.704 RESID -3 (D): CA 54.309 54.309 53.397 0.912 RESID -3 (D): CB 41.158 41.158 43.081 -1.923 RESID -2 (K): N 121.971 121.971 123.796 -1.825 RESID -2 (K): HA 4.278 4.278 4.523 -0.245 RESID -2 (K): C 177.138 177.138 176.619 0.519 RESID -2 (K): CA 56.568 56.568 56.211 0.358 RESID -2 (K): CB 33.057 33.057 33.631 -0.574 RESID -2 (K): H 8.011 8.011 8.569 -0.558 RESID -1 (G): N 111.332 111.332 109.597 1.735 RESID -1 (G): C 174.094 174.094 174.220 -0.126 RESID -1 (G): CA 45.474 45.474 45.349 0.125 RESID -1 (G): H 8.542 8.542 8.526 0.016 RESID 0 (V): N 110.402 110.402 111.312 -0.910 RESID 0 (V): HA 5.138 5.138 4.497 0.641 RESID 0 (V): C 173.353 173.353 174.103 -0.750 RESID 0 (V): CA 60.193 60.193 60.195 -0.002 RESID 0 (V): CB 72.951 72.951 70.177 2.774 RESID 0 (V): H 8.331 8.331 7.431 0.900 RESID 1 (M): N 118.897 118.897 120.586 -1.689 RESID 1 (M): HA 4.813 4.813 5.005 -0.192 RESID 1 (M): C 172.295 172.295 174.951 -2.656 RESID 1 (M): CA 54.284 54.284 54.684 -0.400 RESID 1 (M): CB 35.591 35.591 35.470 0.121 RESID 1 (M): H 9.373 9.373 8.669 0.704 RESID 2 (E): N 122.636 122.636 124.171 -1.535 RESID 2 (E): HA 5.256 5.256 5.039 0.217 RESID 2 (E): C 174.822 174.822 174.959 -0.137 RESID 2 (E): CA 55.480 55.480 55.336 0.144 RESID 2 (E): CB 32.756 32.756 31.967 0.789 RESID 2 (E): H 9.237 9.237 8.752 0.485 RESID 3 (L): N 125.615 125.615 126.266 -0.651 RESID 3 (L): HA 5.114 5.114 5.047 0.067 RESID 3 (L): C 175.434 175.434 175.366 0.068 RESID 3 (L): CA 52.689 52.689 53.183 -0.494 RESID 3 (L): CB 46.507 46.507 45.681 0.826 RESID 4 (E): N 122.713 122.713 123.711 -0.998 RESID 4 (E): HA 4.459 4.459 4.608 -0.149 RESID 4 (E): C 173.953 173.953 175.597 -1.644 RESID 4 (E): CA 54.465 54.465 54.837 -0.372 RESID 4 (E): CB 31.480 31.480 30.265 1.215 RESID 4 (E): H 8.428 8.428 8.400 0.028 RESID 5 (L): N 128.582 128.582 128.551 0.031 RESID 5 (L): HA 5.000 5.000 4.508 0.492 RESID 5 (L): C 174.869 174.869 176.150 -1.281 RESID 5 (L): CA 52.387 52.387 53.320 -0.933 RESID 5 (L): CB 42.675 42.675 41.400 1.275 RESID 6 (R): N 120.502 120.502 123.596 -3.094 RESID 6 (R): HA 4.909 4.909 4.357 0.552 RESID 6 (R): C 174.094 174.094 174.406 -0.312 RESID 6 (R): CA 53.958 53.958 54.749 -0.791 RESID 6 (R): CB 33.054 33.054 30.559 2.495 RESID 7 (F): N 118.205 118.205 122.239 -4.034 RESID 7 (F): HA 4.931 4.931 4.635 0.296 RESID 7 (F): C 175.175 175.175 174.252 0.923 RESID 7 (F): CA 57.185 57.185 56.817 0.368 RESID 7 (F): CB 42.438 42.438 41.173 1.265 RESID 7 (F): H 8.097 8.097 7.766 0.331 RESID 8 (F): N 117.421 117.421 119.902 -2.481 RESID 8 (F): HA 4.515 4.515 4.618 -0.103 RESID 8 (F): C 174.270 174.270 175.639 -1.369 RESID 8 (F): CA 57.211 57.211 56.784 0.427 RESID 8 (F): CB 43.500 43.500 41.222 2.278 RESID 8 (F): H 6.785 6.785 8.135 -1.350 RESID 9 (A): HA 4.049 4.049 3.974 0.075 RESID 9 (A): CA 53.403 53.403 54.510 -1.107 RESID 9 (A): CB 17.855 17.855 17.411 0.444 RESID 10 (T): HA 4.049 4.049 4.121 -0.072 RESID 10 (T): C 176.821 176.821 176.770 0.051 RESID 10 (T): CA 65.403 65.403 66.474 -1.071 RESID 10 (T): CB 68.798 68.798 68.763 0.035 RESID 11 (F): N 116.872 116.872 118.885 -2.013 RESID 11 (F): HA 4.681 4.681 4.275 0.406 RESID 11 (F): C 177.350 177.350 177.763 -0.413 RESID 11 (F): CA 56.351 56.351 58.606 -2.255 RESID 11 (F): CB 36.644 36.644 37.918 -1.274 RESID 11 (F): H 7.454 7.454 7.869 -0.415 RESID 12 (R): N 121.435 121.435 120.417 1.018 RESID 12 (R): HA 3.647 3.647 4.109 -0.462 RESID 12 (R): C 178.114 178.114 178.107 0.007 RESID 12 (R): CA 58.634 58.634 59.611 -0.977 RESID 12 (R): CB 29.291 29.291 30.427 -1.136 RESID 13 (E): N 118.241 118.241 118.254 -0.013 RESID 13 (E): HA 3.910 3.910 4.147 -0.237 RESID 13 (E): C 178.360 178.360 178.709 -0.349 RESID 13 (E): CA 58.743 58.743 58.633 0.110 RESID 13 (E): CB 29.027 29.027 28.715 0.312 RESID 13 (E): H 7.312 7.312 7.764 -0.452 RESID 14 (V): N 116.891 116.891 119.497 -2.606 RESID 14 (V): HA 3.666 3.666 3.820 -0.154 RESID 14 (V): C 177.255 177.255 177.169 0.086 RESID 14 (V): CA 65.337 65.337 65.060 0.277 RESID 14 (V): CB 32.309 32.309 31.611 0.698 RESID 15 (V): N 116.993 116.993 116.881 0.112 RESID 15 (V): HA 3.241 3.241 4.013 -0.772 RESID 15 (V): C 177.067 177.067 176.732 0.335 RESID 15 (V): CA 64.321 64.321 62.721 1.600 RESID 15 (V): CB 31.958 31.958 31.759 0.199 RESID 16 (G): N 107.110 107.110 107.719 -0.609 RESID 16 (G): C 173.459 173.459 173.925 -0.466 RESID 16 (G): CA 44.966 44.966 45.448 -0.482 RESID 16 (G): H 8.054 8.054 7.790 0.264 RESID 17 (Q): N 114.225 114.225 118.825 -4.600 RESID 17 (Q): HA 4.542 4.542 4.648 -0.106 RESID 17 (Q): C 173.435 173.435 175.055 -1.620 RESID 17 (Q): CA 53.885 53.885 54.552 -0.667 RESID 17 (Q): CB 33.085 33.085 32.343 0.742 RESID 18 (K): N 117.725 117.725 121.082 -3.357 RESID 18 (K): HA 3.990 3.990 4.277 -0.287 RESID 18 (K): C 175.880 175.880 176.292 -0.412 RESID 18 (K): CA 58.852 58.852 57.653 1.199 RESID 18 (K): CB 32.822 32.822 32.896 -0.074 RESID 18 (K): H 8.398 8.398 8.563 -0.165 RESID 19 (S): N 111.541 111.541 113.621 -2.080 RESID 19 (S): HA 5.658 5.658 4.951 0.707 RESID 19 (S): C 173.294 173.294 172.805 0.489 RESID 19 (S): CA 56.604 56.604 57.129 -0.525 RESID 19 (S): CB 65.282 65.282 66.350 -1.068 RESID 19 (S): H 7.552 7.552 7.473 0.079 RESID 20 (I): N 119.365 119.365 116.870 2.495 RESID 20 (I): HA 4.531 4.531 4.724 -0.193 RESID 20 (I): C 173.388 173.388 173.577 -0.189 RESID 20 (I): CA 59.497 59.497 59.274 0.223 RESID 20 (I): CB 42.009 42.009 41.438 0.571 RESID 21 (Y): N 121.568 121.568 118.991 2.577 RESID 21 (Y): HA 5.524 5.524 5.430 0.094 RESID 21 (Y): C 175.927 175.927 175.426 0.501 RESID 21 (Y): CA 57.257 57.257 57.384 -0.127 RESID 21 (Y): CB 39.701 39.701 39.562 0.139 RESID 21 (Y): H 8.568 8.568 8.381 0.187 RESID 22 (W): N 125.691 125.691 125.752 -0.061 RESID 22 (W): HA 5.251 5.251 4.952 0.299 RESID 22 (W): C 174.787 174.787 175.452 -0.665 RESID 22 (W): CA 54.465 54.465 56.850 -2.385 RESID 22 (W): CB 35.215 35.215 32.823 2.392 RESID 22 (W): H 9.178 9.178 9.179 -0.001 RESID 23 (R): N 123.824 123.824 120.855 2.969 RESID 23 (R): HA 5.406 5.406 5.068 0.338 RESID 23 (R): C 175.927 175.927 174.695 1.232 RESID 23 (R): CA 55.263 55.263 56.098 -0.835 RESID 23 (R): CB 30.830 30.830 32.227 -1.397 RESID 24 (V): N 118.260 118.260 121.222 -2.962 RESID 24 (V): HA 4.718 4.718 4.642 0.076 RESID 24 (V): C 174.411 174.411 174.016 0.395 RESID 24 (V): CA 58.453 58.453 58.859 -0.406 RESID 24 (V): CB 36.137 36.137 34.825 1.312 RESID 25 (D): N 121.307 121.307 119.319 1.988 RESID 25 (D): HA 4.714 4.714 4.240 0.474 RESID 25 (D): C 176.915 176.915 176.393 0.522 RESID 25 (D): CA 55.263 55.263 55.061 0.202 RESID 25 (D): CB 41.924 41.924 41.489 0.435 RESID 25 (D): H 8.344 8.344 8.302 0.042 RESID 26 (D): N 118.495 118.495 124.228 -5.733 RESID 26 (D): HA 4.380 4.380 4.411 -0.031 RESID 26 (D): C 175.281 175.281 176.855 -1.574 RESID 26 (D): CA 55.516 55.516 56.735 -1.219 RESID 26 (D): CB 40.022 40.022 41.394 -1.372 RESID 26 (D): H 8.051 8.051 8.163 -0.112 RESID 27 (D): N 116.103 116.103 118.019 -1.916 RESID 27 (D): HA 4.742 4.742 4.502 0.240 RESID 27 (D): C 176.915 176.915 175.519 1.396 RESID 27 (D): CA 52.362 52.362 55.157 -2.795 RESID 27 (D): CB 40.072 40.072 41.127 -1.056 RESID 27 (D): H 7.938 7.938 8.659 -0.721 RESID 28 (A): N 124.052 124.052 122.286 1.766 RESID 28 (A): HA 4.417 4.417 4.250 0.167 RESID 28 (A): C 177.373 177.373 177.108 0.265 RESID 28 (A): CA 53.403 53.403 52.387 1.016 RESID 28 (A): CB 19.372 19.372 19.219 0.153 RESID 28 (A): H 7.744 7.744 7.123 0.621 RESID 29 (T): N 110.406 110.406 115.709 -5.303 RESID 29 (T): HA 4.930 4.930 4.625 0.305 RESID 29 (T): C 177.067 177.067 176.204 0.863 RESID 29 (T): CA 59.178 59.178 59.730 -0.552 RESID 29 (T): CB 73.462 73.462 70.501 2.961 RESID 30 (V): N 119.256 119.256 119.289 -0.033 RESID 30 (V): HA 3.444 3.444 3.614 -0.170 RESID 30 (V): C 177.185 177.185 177.298 -0.113 RESID 30 (V): CA 67.625 67.625 66.147 1.478 RESID 30 (V): CB 32.074 32.074 31.494 0.580 RESID 31 (G): N 107.468 107.468 105.865 1.603 RESID 31 (G): C 175.422 175.422 175.283 0.139 RESID 31 (G): CA 48.664 48.664 47.114 1.550 RESID 31 (G): H 9.272 9.272 8.502 0.770 RESID 32 (D): N 120.430 120.430 122.077 -1.647 RESID 32 (D): HA 4.413 4.413 4.480 -0.067 RESID 32 (D): C 179.301 179.301 178.155 1.146 RESID 32 (D): CA 57.692 57.692 57.810 -0.118 RESID 32 (D): CB 41.204 41.204 40.487 0.717 RESID 32 (D): H 7.459 7.459 7.626 -0.167 RESID 33 (V): N 121.415 121.415 119.559 1.856 RESID 33 (V): HA 3.774 3.774 3.867 -0.093 RESID 33 (V): C 178.067 178.067 178.030 0.037 RESID 33 (V): CA 66.792 66.792 66.451 0.341 RESID 33 (V): CB 31.618 31.618 31.506 0.112 RESID 34 (L): N 118.789 118.789 117.398 1.391 RESID 34 (L): HA 3.990 3.990 3.978 0.012 RESID 34 (L): C 178.878 178.878 178.672 0.206 RESID 34 (L): CA 58.381 58.381 58.001 0.380 RESID 34 (L): CB 40.896 40.896 40.404 0.492 RESID 35 (R): N 118.530 118.530 119.998 -1.468 RESID 35 (R): HA 3.863 3.863 3.943 -0.080 RESID 35 (R): C 180.276 180.276 178.471 1.805 RESID 35 (R): CA 60.258 60.258 58.770 1.488 RESID 35 (R): CB 30.798 30.798 29.375 1.423 RESID 36 (S): N 117.304 117.304 115.535 1.769 RESID 36 (S): HA 4.392 4.392 4.439 -0.047 RESID 36 (S): C 177.009 177.009 176.557 0.452 RESID 36 (S): CA 62.477 62.477 61.823 0.654 RESID 36 (S): CB 63.051 63.051 63.168 -0.117 RESID 36 (S): H 8.312 8.312 7.749 0.563 RESID 37 (L): N 124.397 124.397 122.059 2.338 RESID 37 (L): HA 4.226 4.226 4.209 0.017 RESID 37 (L): C 178.642 178.642 178.735 -0.093 RESID 37 (L): CA 58.453 58.453 57.839 0.614 RESID 37 (L): CB 42.606 42.606 41.068 1.538 RESID 38 (E): N 116.114 116.114 117.801 -1.687 RESID 38 (E): HA 3.721 3.721 4.381 -0.660 RESID 38 (E): C 176.950 176.950 177.931 -0.981 RESID 38 (E): CA 61.020 61.020 58.448 2.572 RESID 38 (E): CB 29.735 29.735 29.076 0.659 RESID 38 (E): H 7.766 7.766 7.802 -0.036 RESID 39 (A): N 117.203 117.203 121.595 -4.392 RESID 39 (A): HA 4.217 4.217 4.194 0.023 RESID 39 (A): C 178.901 178.901 179.370 -0.469 RESID 39 (A): CA 53.403 53.403 54.378 -0.975 RESID 39 (A): CB 18.828 18.828 18.600 0.228 RESID 39 (A): H 7.402 7.402 7.589 -0.187 RESID 40 (E): N 117.510 117.510 117.542 -0.032 RESID 40 (E): HA 4.124 4.124 4.295 -0.171 RESID 40 (E): C 176.386 176.386 177.177 -0.791 RESID 40 (E): CA 57.402 57.402 57.334 0.068 RESID 40 (E): CB 31.003 31.003 30.769 0.234 RESID 40 (E): H 7.897 7.897 7.860 0.037 RESID 41 (Y): N 116.741 116.741 119.995 -3.254 RESID 41 (Y): HA 4.645 4.645 4.460 0.185 RESID 41 (Y): C 175.457 175.457 176.966 -1.509 RESID 41 (Y): CA 56.423 56.423 58.457 -2.034 RESID 41 (Y): CB 38.479 38.479 38.526 -0.047 RESID 41 (Y): H 7.835 7.835 8.322 -0.487 RESID 42 (D): N 126.302 126.302 125.750 0.552 RESID 42 (D): HA 4.417 4.417 4.498 -0.081 RESID 42 (D): C 179.254 179.254 177.933 1.321 RESID 42 (D): CA 57.366 57.366 57.612 -0.246 RESID 42 (D): CB 40.246 40.246 41.048 -0.802 RESID 42 (D): H 8.762 8.762 8.757 0.005 RESID 43 (G): N 104.595 104.595 106.988 -2.393 RESID 43 (G): C 173.988 173.988 174.706 -0.718 RESID 43 (G): CA 46.163 46.163 45.671 0.492 RESID 43 (G): H 9.069 9.069 8.735 0.334 RESID 44 (L): N 115.649 115.649 119.917 -4.268 RESID 44 (L): HA 4.322 4.322 4.342 -0.020 RESID 44 (L): C 176.456 176.456 175.741 0.715 RESID 44 (L): CA 53.890 53.890 53.164 0.726 RESID 44 (L): CB 41.668 41.668 42.224 -0.556 RESID 45 (A): N 124.270 124.270 122.230 2.040 RESID 45 (A): HA 3.929 3.929 4.227 -0.298 RESID 45 (A): C 179.042 179.042 178.220 0.822 RESID 45 (A): CA 54.418 54.418 53.251 1.167 RESID 45 (A): CB 17.958 17.958 18.423 -0.465 RESID 45 (A): H 7.330 7.330 7.139 0.191 RESID 46 (G): N 111.754 111.754 114.210 -2.456 RESID 46 (G): C 174.446 174.446 174.953 -0.507 RESID 46 (G): CA 46.018 46.018 46.385 -0.367 RESID 46 (G): H 8.393 8.393 8.726 -0.333 RESID 47 (R): N 116.125 116.125 116.900 -0.775 RESID 47 (R): HA 4.470 4.470 4.631 -0.161 RESID 47 (R): C 175.398 175.398 175.829 -0.431 RESID 47 (R): CA 56.061 56.061 56.656 -0.595 RESID 47 (R): CB 31.618 31.618 31.190 0.428 RESID 48 (L): N 117.031 117.031 114.335 2.696 RESID 48 (L): HA 4.694 4.694 4.892 -0.198 RESID 48 (L): C 176.491 176.491 174.702 1.789 RESID 48 (L): CA 56.051 56.051 54.472 1.579 RESID 48 (L): CB 43.263 43.263 43.440 -0.177 RESID 49 (I): N 118.516 118.516 118.950 -0.434 RESID 49 (I): HA 4.694 4.694 4.721 -0.027 RESID 49 (I): C 176.092 176.092 173.814 2.278 RESID 49 (I): CA 59.214 59.214 60.287 -1.073 RESID 49 (I): CB 41.469 41.469 41.279 0.190 RESID 50 (E): N 127.173 127.173 125.214 1.959 RESID 50 (E): HA 4.498 4.498 4.682 -0.184 RESID 50 (E): C 175.116 175.116 175.270 -0.154 RESID 50 (E): CA 56.169 56.169 55.187 0.982 RESID 50 (E): CB 34.051 34.051 33.856 0.195 RESID 50 (E): H 9.208 9.208 8.640 0.568 RESID 51 (D): N 129.393 129.393 126.822 2.571 RESID 51 (D): HA 4.294 4.294 4.366 -0.072 RESID 51 (D): C 175.986 175.986 175.609 0.377 RESID 51 (D): CA 55.480 55.480 55.252 0.228 RESID 51 (D): CB 39.612 39.612 40.322 -0.710 RESID 51 (D): H 9.539 9.539 8.861 0.678 RESID 52 (G): N 102.951 102.951 103.202 -0.251 RESID 52 (G): C 172.377 172.377 174.354 -1.977 RESID 52 (G): CA 45.800 45.800 45.305 0.495 RESID 52 (G): H 8.255 8.255 8.432 -0.177 RESID 53 (E): N 119.826 119.826 119.779 0.047 RESID 53 (E): HA 4.791 4.791 4.683 0.108 RESID 53 (E): C 174.634 174.634 177.166 -2.532 RESID 53 (E): CA 53.522 53.522 55.072 -1.550 RESID 53 (E): CB 33.433 33.433 31.575 1.858 RESID 53 (E): H 7.542 7.542 7.663 -0.121 RESID 54 (V): N 122.950 122.950 112.487 10.463 RESID 54 (V): HA 3.827 3.827 4.080 -0.253 RESID 54 (V): C 177.173 177.173 175.768 1.405 RESID 54 (V): CA 64.435 64.435 64.196 0.239 RESID 54 (V): CB 31.344 31.344 32.392 -1.048 RESID 55 (K): N 101.377 101.377 114.868 -13.491 RESID 55 (K): HA 4.108 4.108 4.422 -0.314 RESID 55 (K): C 173.830 173.830 173.911 -0.081 RESID 55 (K): CA 55.180 55.180 55.817 -0.637 RESID 55 (K): CB 33.343 33.343 33.184 0.159 RESID 55 (K): H 8.510 8.510 7.780 0.730 RESID 56 (P): HA 4.061 4.061 4.406 -0.345 RESID 56 (P): C 176.656 176.656 176.628 0.028 RESID 56 (P): CA 64.652 64.652 63.945 0.707 RESID 56 (P): CB 31.622 31.622 31.864 -0.242 RESID 57 (H): N 113.983 113.983 115.690 -1.707 RESID 57 (H): HA 4.136 4.136 4.158 -0.022 RESID 57 (H): C 174.364 174.364 175.415 -1.051 RESID 57 (H): CA 58.321 58.321 57.551 0.770 RESID 57 (H): CB 27.884 27.884 28.611 -0.727 RESID 57 (H): H 8.291 8.291 8.632 -0.341 RESID 58 (V): N 122.302 122.302 121.579 0.723 RESID 58 (V): HA 4.132 4.132 3.994 0.138 RESID 58 (V): C 175.351 175.351 174.977 0.374 RESID 58 (V): CA 63.383 63.383 63.252 0.131 RESID 58 (V): CB 31.882 31.882 32.646 -0.764 RESID 59 (N): N 126.310 126.310 128.035 -1.725 RESID 59 (N): HA 5.190 5.190 4.872 0.318 RESID 59 (N): C 173.588 173.588 173.511 0.077 RESID 59 (N): CA 51.879 51.879 52.590 -0.711 RESID 59 (N): CB 40.784 40.784 39.369 1.415 RESID 60 (V): N 124.311 124.311 119.918 4.393 RESID 60 (V): HA 5.247 5.247 4.883 0.364 RESID 60 (V): C 174.893 174.893 174.182 0.711 RESID 60 (V): CA 60.701 60.701 60.267 0.434 RESID 60 (V): CB 33.570 33.570 33.316 0.255 RESID 61 (L): N 126.125 126.125 126.881 -0.756 RESID 61 (L): HA 5.247 5.247 4.960 0.287 RESID 61 (L): C 175.868 175.868 175.511 0.357 RESID 61 (L): CA 52.906 52.906 53.939 -1.033 RESID 61 (L): CB 44.458 44.458 44.970 -0.512 RESID 62 (K): N 121.151 121.151 122.508 -1.357 RESID 62 (K): HA 4.877 4.877 4.670 0.207 RESID 62 (K): C 176.139 176.139 176.834 -0.695 RESID 62 (K): CA 54.719 54.719 54.768 -0.049 RESID 62 (K): CB 34.653 34.653 33.478 1.175 RESID 62 (K): H 9.120 9.120 8.833 0.287 RESID 63 (N): N 128.748 128.748 127.338 1.410 RESID 63 (N): HA 4.494 4.494 4.426 0.068 RESID 63 (N): C 175.492 175.492 175.328 0.164 RESID 63 (N): CA 54.501 54.501 54.107 0.394 RESID 63 (N): CB 37.234 37.234 37.319 -0.085 RESID 64 (G): N 101.502 101.502 102.305 -0.803 RESID 64 (G): C 173.106 173.106 173.900 -0.794 RESID 64 (G): CA 45.764 45.764 45.262 0.502 RESID 64 (G): H 8.052 8.052 8.701 -0.649 RESID 65 (R): N 121.729 121.729 122.573 -0.844 RESID 65 (R): HA 4.689 4.689 4.521 0.168 RESID 65 (R): C 175.328 175.328 174.909 0.419 RESID 65 (R): CA 54.211 54.211 53.829 0.382 RESID 65 (R): CB 32.167 32.167 31.397 0.770 RESID 66 (E): N 127.198 127.198 128.198 -1.000 RESID 66 (E): HA 4.409 4.409 4.446 -0.037 RESID 66 (E): C 179.312 179.312 177.564 1.748 RESID 66 (E): CA 57.945 57.945 56.473 1.472 RESID 66 (E): CB 29.977 29.977 29.965 0.012 RESID 66 (E): H 9.505 9.505 9.116 0.389 RESID 67 (V): N 117.696 117.696 124.069 -6.373 RESID 67 (V): HA 4.095 4.095 3.994 0.101 RESID 67 (V): C 179.019 179.019 176.958 2.061 RESID 67 (V): CA 65.160 65.160 64.681 0.479 RESID 67 (V): CB 31.047 31.047 31.214 -0.167 RESID 68 (V): N 121.124 121.124 116.744 4.380 RESID 68 (V): HA 4.014 4.014 3.767 0.247 RESID 68 (V): C 176.104 176.104 176.306 -0.202 RESID 68 (V): CA 64.067 64.067 64.519 -0.452 RESID 68 (V): CB 30.867 30.867 31.312 -0.445 RESID 69 (H): N 117.992 117.992 117.424 0.568 RESID 69 (H): HA 4.897 4.897 4.634 0.263 RESID 69 (H): C 175.034 175.034 174.836 0.198 RESID 69 (H): CA 55.734 55.734 57.063 -1.329 RESID 69 (H): CB 30.639 30.639 30.033 0.606 RESID 69 (H): H 7.347 7.347 7.795 -0.448 RESID 70 (L): N 123.360 123.360 115.004 8.356 RESID 70 (L): HA 4.742 4.742 4.734 0.008 RESID 70 (L): C 175.116 175.116 175.278 -0.162 RESID 70 (L): CA 53.631 53.631 52.885 0.746 RESID 70 (L): CB 39.893 39.893 43.691 -3.798 RESID 71 (D): N 120.898 120.898 121.823 -0.925 RESID 71 (D): HA 5.231 5.231 4.562 0.669 RESID 71 (D): C 176.809 176.809 176.228 0.581 RESID 71 (D): CA 53.051 53.051 55.903 -2.852 RESID 71 (D): CB 42.738 42.738 40.309 2.429 RESID 71 (D): H 7.776 7.776 8.385 -0.609 RESID 72 (G): N 107.726 107.726 111.191 -3.465 RESID 72 (G): C 178.008 178.008 175.317 2.691 RESID 72 (G): CA 46.547 46.547 46.440 0.107 RESID 72 (G): H 8.044 8.044 8.487 -0.443 RESID 73 (M): N 126.964 126.964 118.705 8.259 RESID 73 (M): HA 3.943 3.943 4.353 -0.410 RESID 73 (M): C 176.538 176.538 175.504 1.034 RESID 73 (M): CA 57.148 57.148 57.300 -0.152 RESID 73 (M): CB 33.100 33.100 32.856 0.244 RESID 73 (M): H 9.771 9.771 7.933 1.838 RESID 74 (A): N 118.820 118.820 117.496 1.324 RESID 74 (A): HA 4.433 4.433 4.456 -0.023 RESID 74 (A): C 176.198 176.198 176.648 -0.450 RESID 74 (A): CA 51.906 51.906 51.966 -0.060 RESID 74 (A): CB 18.429 18.429 18.788 -0.359 RESID 74 (A): H 7.615 7.615 7.786 -0.171 RESID 75 (T): N 116.102 116.102 115.666 0.436 RESID 75 (T): HA 3.924 3.924 4.236 -0.312 RESID 75 (T): C 172.789 172.789 175.275 -2.486 RESID 75 (T): CA 65.591 65.591 63.582 2.009 RESID 75 (T): CB 69.653 69.653 69.531 0.122 RESID 76 (A): N 100.620 100.620 120.642 -20.022 RESID 76 (A): HA 4.230 4.230 4.341 -0.111 RESID 76 (A): C 176.221 176.221 175.402 0.819 RESID 76 (A): CA 52.133 52.133 51.731 0.402 RESID 76 (A): CB 19.946 19.946 19.041 0.904 RESID 76 (A): H 8.659 8.659 8.060 0.599 RESID 77 (L): N 120.277 120.277 121.102 -0.825 RESID 77 (L): HA 4.624 4.624 4.425 0.199 RESID 77 (L): C 173.435 173.435 175.354 -1.919 RESID 77 (L): CA 53.403 53.403 55.479 -2.076 RESID 77 (L): CB 46.685 46.685 42.645 4.040 RESID 78 (D): N 120.357 120.357 123.744 -3.387 RESID 78 (D): HA 5.043 5.043 4.794 0.249 RESID 78 (D): C 174.634 174.634 174.479 0.155 RESID 78 (D): CA 52.979 52.979 52.972 0.007 RESID 78 (D): CB 45.522 45.522 43.866 1.656 RESID 78 (D): H 8.944 8.944 8.069 0.875 RESID 79 (D): N 116.839 116.839 119.818 -2.979 RESID 79 (D): HA 4.323 4.323 4.421 -0.098 RESID 79 (D): C 177.655 177.655 177.457 0.198 RESID 79 (D): CA 56.459 56.459 56.268 0.191 RESID 79 (D): CB 42.309 42.309 41.206 1.103 RESID 79 (D): H 8.285 8.285 8.692 -0.407 RESID 80 (G): N 115.504 115.504 115.618 -0.114 RESID 80 (G): C 174.893 174.893 174.662 0.231 RESID 80 (G): CA 45.111 45.111 45.507 -0.396 RESID 80 (G): H 9.336 9.336 8.652 0.684 RESID 81 (D): N 122.009 122.009 121.956 0.053 RESID 81 (D): HA 4.840 4.840 4.674 0.166 RESID 81 (D): C 174.082 174.082 175.249 -1.167 RESID 81 (D): CA 55.734 55.734 54.942 0.792 RESID 81 (D): CB 42.288 42.288 42.386 -0.099 RESID 81 (D): H 8.211 8.211 7.592 0.619 RESID 82 (A): N 119.417 119.417 126.203 -6.786 RESID 82 (A): HA 5.756 5.756 5.036 0.720 RESID 82 (A): C 177.890 177.890 176.561 1.329 RESID 82 (A): CA 49.353 49.353 50.952 -1.599 RESID 82 (A): CB 20.604 20.604 19.965 0.639 RESID 82 (A): H 8.381 8.381 8.579 -0.199 RESID 83 (V): N 127.546 127.546 126.624 0.922 RESID 83 (V): HA 5.182 5.182 4.513 0.669 RESID 83 (V): C 174.987 174.987 175.542 -0.555 RESID 83 (V): CA 60.084 60.084 61.420 -1.336 RESID 83 (V): CB 33.574 33.574 31.958 1.616 RESID 84 (S): N 121.871 121.871 124.982 -3.111 RESID 84 (S): HA 5.373 5.373 5.331 0.042 RESID 84 (S): C 173.165 173.165 174.043 -0.878 RESID 84 (S): CA 56.967 56.967 57.897 -0.930 RESID 84 (S): CB 65.083 65.083 64.381 0.702 RESID 84 (S): H 8.877 8.877 8.504 0.373 RESID 85 (V): N 122.351 122.351 117.270 5.081 RESID 85 (V): HA 4.844 4.844 5.027 -0.183 RESID 85 (V): C 173.953 173.953 173.880 0.073 RESID 85 (V): CA 61.897 61.897 61.068 0.829 RESID 85 (V): CB 33.433 33.433 35.417 -1.984 RESID 86 (F): N 124.445 124.445 121.507 2.938 RESID 86 (F): HA 5.227 5.227 5.200 0.027 RESID 86 (F): C 173.500 173.500 173.612 -0.112 RESID 86 (F): CA 54.164 54.164 54.380 -0.216 RESID 86 (F): CB 40.707 40.707 42.268 -1.561 RESID 86 (F): H 9.174 9.174 9.231 -0.057 RESID 87 (P): HA 4.424 4.424 3.493 0.931 RESID 87 (P): CA 61.528 61.528 60.853 0.675 RESID 87 (P): CB 29.027 29.027 30.786 -1.759 RESID 88 (P): HA 4.533 4.533 4.483 0.050 RESID 88 (P): C 177.397 177.397 177.292 0.105 RESID 88 (P): CA 62.767 62.767 62.672 0.095 RESID 88 (P): CB 32.024 32.024 32.217 -0.193 RESID 89 (V): N 122.083 122.083 120.078 2.005 RESID 89 (V): HA 4.002 4.002 4.070 -0.068 RESID 89 (V): C 176.198 176.198 175.658 0.540 RESID 89 (V): CA 62.544 62.544 62.321 0.223 RESID 89 (V): CB 32.544 32.544 32.144 0.400 RESID 90 (A): N 127.234 127.234 120.174 7.060 RESID 90 (A): HA 4.331 4.331 4.359 -0.028 RESID 90 (A): C 177.878 177.878 175.852 2.026 RESID 90 (A): CA 52.508 52.508 51.215 1.293 RESID 90 (A): CB 19.263 19.263 20.303 -1.040 RESID 90 (A): H 8.332 8.332 7.154 1.178 RESID 91 (G): N 109.104 109.104 106.981 2.123 RESID 91 (G): C 173.694 173.694 174.197 -0.503 RESID 91 (G): CA 45.220 45.220 45.362 -0.142 RESID 91 (G): H 8.267 8.267 8.474 -0.207 N HA C CA CB H RESID -10 (R): -0.725 -0.318 2.004 1.223 -1.976 ----- RESID -9 (D): 6.632 -0.230 -0.170 1.012 -0.749 -0.096 RESID -8 (Y): 5.998 0.524 -0.842 -2.706 1.804 -0.242 RESID -7 (K): 2.024 0.073 -0.252 -0.366 0.591 0.292 RESID -6 (D): 1.867 ----- ----- ----- ----- -0.201 RESID -3 (D): ----- -0.576 1.704 0.912 -1.923 ----- RESID -2 (K): -1.825 -0.245 0.519 0.358 -0.574 -0.558 RESID -1 (G): 1.735 ----- -0.126 0.125 ----- 0.016 RESID 0 (V): -0.910 0.641 -0.750 -0.002 2.774 0.900 RESID 1 (M): -1.689 -0.192 -2.656 -0.400 0.121 0.704 RESID 2 (E): -1.535 0.217 -0.137 0.144 0.789 0.485 RESID 3 (L): -0.651 0.067 0.068 -0.494 0.826 ----- RESID 4 (E): -0.998 -0.149 -1.644 -0.372 1.215 0.028 RESID 5 (L): 0.031 0.492 -1.281 -0.933 1.275 ----- RESID 6 (R): -3.094 0.552 -0.312 -0.791 2.495 ----- RESID 7 (F): -4.034 0.296 0.923 0.368 1.265 0.331 RESID 8 (F): -2.481 -0.103 -1.369 0.427 2.278 -1.350 RESID 9 (A): ----- 0.075 ----- -1.107 0.444 ----- RESID 10 (T): ----- -0.072 0.051 -1.071 0.035 ----- RESID 11 (F): -2.013 0.406 -0.413 -2.255 -1.274 -0.415 RESID 12 (R): 1.018 -0.462 0.007 -0.977 -1.136 ----- RESID 13 (E): -0.013 -0.237 -0.349 0.110 0.312 -0.452 RESID 14 (V): -2.606 -0.154 0.086 0.277 0.698 ----- RESID 15 (V): 0.112 -0.772 0.335 1.600 0.199 ----- RESID 16 (G): -0.609 ----- -0.466 -0.482 ----- 0.264 RESID 17 (Q): -4.600 -0.106 -1.620 -0.667 0.742 ----- RESID 18 (K): -3.357 -0.287 -0.412 1.199 -0.074 -0.165 RESID 19 (S): -2.080 0.707 0.489 -0.525 -1.068 0.079 RESID 20 (I): 2.495 -0.193 -0.189 0.223 0.571 ----- RESID 21 (Y): 2.577 0.094 0.501 -0.127 0.139 0.187 RESID 22 (W): -0.061 0.299 -0.665 -2.385 2.392 -0.001 RESID 23 (R): 2.969 0.338 1.232 -0.835 -1.397 ----- RESID 24 (V): -2.962 0.076 0.395 -0.406 1.312 ----- RESID 25 (D): 1.988 0.474 0.522 0.202 0.435 0.042 RESID 26 (D): -5.733 -0.031 -1.574 -1.219 -1.372 -0.112 RESID 27 (D): -1.916 0.240 1.396 -2.795 -1.056 -0.721 RESID 28 (A): 1.766 0.167 0.265 1.016 0.153 0.621 RESID 29 (T): -5.303 0.305 0.863 -0.552 2.961 ----- RESID 30 (V): -0.033 -0.170 -0.113 1.478 0.580 ----- RESID 31 (G): 1.603 ----- 0.139 1.550 ----- 0.770 RESID 32 (D): -1.647 -0.067 1.146 -0.118 0.717 -0.167 RESID 33 (V): 1.856 -0.093 0.037 0.341 0.112 ----- RESID 34 (L): 1.391 0.012 0.206 0.380 0.492 ----- RESID 35 (R): -1.468 -0.080 1.805 1.488 1.423 ----- RESID 36 (S): 1.769 -0.047 0.452 0.654 -0.117 0.563 RESID 37 (L): 2.338 0.017 -0.093 0.614 1.538 ----- RESID 38 (E): -1.687 -0.660 -0.981 2.572 0.659 -0.036 RESID 39 (A): -4.392 0.023 -0.469 -0.975 0.228 -0.187 RESID 40 (E): -0.032 -0.171 -0.791 0.068 0.234 0.037 RESID 41 (Y): -3.254 0.185 -1.509 -2.034 -0.047 -0.487 RESID 42 (D): 0.552 -0.081 1.321 -0.246 -0.802 0.005 RESID 43 (G): -2.393 ----- -0.718 0.492 ----- 0.334 RESID 44 (L): -4.268 -0.020 0.715 0.726 -0.556 ----- RESID 45 (A): 2.040 -0.298 0.822 1.167 -0.465 0.191 RESID 46 (G): -2.456 ----- -0.507 -0.367 ----- -0.333 RESID 47 (R): -0.775 -0.161 -0.431 -0.595 0.428 ----- RESID 48 (L): 2.696 -0.198 1.789 1.579 -0.177 ----- RESID 49 (I): -0.434 -0.027 2.278 -1.073 0.190 ----- RESID 50 (E): 1.959 -0.184 -0.154 0.982 0.195 0.568 RESID 51 (D): 2.571 -0.072 0.377 0.228 -0.710 0.678 RESID 52 (G): -0.251 ----- -1.977 0.495 ----- -0.177 RESID 53 (E): 0.047 0.108 -2.532 -1.550 1.858 -0.121 RESID 54 (V): 10.463 -0.253 1.405 0.239 -1.048 ----- RESID 55 (K): -13.491 -0.314 -0.081 -0.637 0.159 0.730 RESID 56 (P): ----- -0.345 0.028 0.707 -0.242 ----- RESID 57 (H): -1.707 -0.022 -1.051 0.770 -0.727 -0.341 RESID 58 (V): 0.723 0.138 0.374 0.131 -0.764 ----- RESID 59 (N): -1.725 0.318 0.077 -0.711 1.415 ----- RESID 60 (V): 4.393 0.364 0.711 0.434 0.255 ----- RESID 61 (L): -0.756 0.287 0.357 -1.033 -0.512 ----- RESID 62 (K): -1.357 0.207 -0.695 -0.049 1.175 0.287 RESID 63 (N): 1.410 0.068 0.164 0.394 -0.085 ----- RESID 64 (G): -0.803 ----- -0.794 0.502 ----- -0.649 RESID 65 (R): -0.844 0.168 0.419 0.382 0.770 ----- RESID 66 (E): -1.000 -0.037 1.748 1.472 0.012 0.389 RESID 67 (V): -6.373 0.101 2.061 0.479 -0.167 ----- RESID 68 (V): 4.380 0.247 -0.202 -0.452 -0.445 ----- RESID 69 (H): 0.568 0.263 0.198 -1.329 0.606 -0.448 RESID 70 (L): 8.356 0.008 -0.162 0.746 -3.798 ----- RESID 71 (D): -0.925 0.669 0.581 -2.852 2.429 -0.609 RESID 72 (G): -3.465 ----- 2.691 0.107 ----- -0.443 RESID 73 (M): 8.259 -0.410 1.034 -0.152 0.244 1.838 RESID 74 (A): 1.324 -0.023 -0.450 -0.060 -0.359 -0.171 RESID 75 (T): 0.436 -0.312 -2.486 2.009 0.122 ----- RESID 76 (A): -20.022 -0.111 0.819 0.402 0.904 0.599 RESID 77 (L): -0.825 0.199 -1.919 -2.076 4.040 ----- RESID 78 (D): -3.387 0.249 0.155 0.007 1.656 0.875 RESID 79 (D): -2.979 -0.098 0.198 0.191 1.103 -0.407 RESID 80 (G): -0.114 ----- 0.231 -0.396 ----- 0.684 RESID 81 (D): 0.053 0.166 -1.167 0.792 -0.099 0.619 RESID 82 (A): -6.786 0.720 1.329 -1.599 0.639 -0.199 RESID 83 (V): 0.922 0.669 -0.555 -1.336 1.616 ----- RESID 84 (S): -3.111 0.042 -0.878 -0.930 0.702 0.373 RESID 85 (V): 5.081 -0.183 0.073 0.829 -1.984 ----- RESID 86 (F): 2.938 0.027 -0.112 -0.216 -1.561 -0.057 RESID 87 (P): ----- 0.931 ----- 0.675 -1.759 ----- RESID 88 (P): ----- 0.050 0.105 0.095 -0.193 ----- RESID 89 (V): 2.005 -0.068 0.540 0.223 0.400 ----- RESID 90 (A): 7.060 -0.028 2.026 1.293 -1.040 1.178 RESID 91 (G): 2.123 ----- -0.503 -0.142 ----- -0.207 DATA CS_STAT_INFO N RMS: 3.995 ppm Count: 94 Average Difference: 0.334 +/- 4.003 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 110 Average Difference: -0.075 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 98 Average Difference: -0.044 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 100 Average Difference: 0.060 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 89 Average Difference: -0.252 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.784 ppm Count: 94 Average Difference: -0.376 +/- 0.691 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.056 0.108 RESID -11 (G): CA 45.228 45.228 45.633 -0.405 RESID -10 (R): N 120.532 120.532 124.028 -3.496 RESID -10 (R): HA 4.299 4.299 4.647 -0.348 RESID -10 (R): C 175.927 175.927 173.998 1.929 RESID -10 (R): CA 56.069 56.069 55.470 0.599 RESID -10 (R): CB 30.844 30.844 32.663 -1.819 RESID -9 (D): N 121.418 121.418 122.515 -1.097 RESID -9 (D): HA 4.572 4.572 4.946 -0.374 RESID -9 (D): C 175.763 175.763 174.914 0.849 RESID -9 (D): CA 54.247 54.247 52.735 1.512 RESID -9 (D): CB 41.136 41.136 43.466 -2.330 RESID -9 (D): H 8.390 8.390 8.260 0.130 RESID -8 (Y): N 120.455 120.455 118.496 1.959 RESID -8 (Y): HA 4.510 4.510 4.538 -0.028 RESID -8 (Y): C 175.528 175.528 177.101 -1.573 RESID -8 (Y): CA 57.982 57.982 59.852 -1.870 RESID -8 (Y): CB 38.757 38.757 39.592 -0.835 RESID -8 (Y): H 8.019 8.019 8.737 -0.718 RESID -7 (K): N 123.104 123.104 117.614 5.490 RESID -7 (K): HA 4.266 4.266 4.120 0.146 RESID -7 (K): C 176.021 176.021 176.703 -0.682 RESID -7 (K): CA 56.096 56.096 58.468 -2.372 RESID -7 (K): CB 33.332 33.332 32.692 0.640 RESID -7 (K): H 8.163 8.163 7.916 0.247 RESID -6 (D): N 121.396 121.396 114.456 6.940 RESID -6 (D): H 8.237 8.237 8.316 -0.079 RESID -3 (D): HA 4.237 4.237 4.782 -0.545 RESID -3 (D): C 176.256 176.256 175.479 0.777 RESID -3 (D): CA 54.309 54.309 53.717 0.592 RESID -3 (D): CB 41.158 41.158 43.062 -1.904 RESID -2 (K): N 121.971 121.971 124.171 -2.200 RESID -2 (K): HA 4.278 4.278 4.313 -0.035 RESID -2 (K): C 177.138 177.138 177.237 -0.099 RESID -2 (K): CA 56.568 56.568 57.060 -0.492 RESID -2 (K): CB 33.057 33.057 33.024 0.033 RESID -2 (K): H 8.011 8.011 8.600 -0.589 RESID -1 (G): N 111.332 111.332 107.850 3.482 RESID -1 (G): C 174.094 174.094 173.930 0.164 RESID -1 (G): CA 45.474 45.474 45.388 0.086 RESID -1 (G): H 8.542 8.542 8.612 -0.070 RESID 0 (V): N 110.402 110.402 111.596 -1.194 RESID 0 (V): HA 5.138 5.138 4.271 0.867 RESID 0 (V): C 173.353 173.353 174.718 -1.365 RESID 0 (V): CA 60.193 60.193 61.139 -0.946 RESID 0 (V): CB 72.951 72.951 69.562 3.389 RESID 0 (V): H 8.331 8.331 7.319 1.012 RESID 1 (M): N 118.897 118.897 120.698 -1.801 RESID 1 (M): HA 4.813 4.813 4.934 -0.121 RESID 1 (M): C 172.295 172.295 175.194 -2.899 RESID 1 (M): CA 54.284 54.284 54.687 -0.403 RESID 1 (M): CB 35.591 35.591 35.201 0.390 RESID 1 (M): H 9.373 9.373 8.667 0.706 RESID 2 (E): N 122.636 122.636 123.728 -1.092 RESID 2 (E): HA 5.256 5.256 4.947 0.309 RESID 2 (E): C 174.822 174.822 174.927 -0.105 RESID 2 (E): CA 55.480 55.480 55.297 0.183 RESID 2 (E): CB 32.756 32.756 31.818 0.938 RESID 2 (E): H 9.237 9.237 8.681 0.556 RESID 3 (L): N 125.615 125.615 126.142 -0.527 RESID 3 (L): HA 5.114 5.114 4.818 0.296 RESID 3 (L): C 175.434 175.434 175.229 0.205 RESID 3 (L): CA 52.689 52.689 53.473 -0.784 RESID 3 (L): CB 46.507 46.507 45.325 1.182 RESID 4 (E): N 122.713 122.713 122.116 0.597 RESID 4 (E): HA 4.459 4.459 5.212 -0.753 RESID 4 (E): C 173.953 173.953 175.524 -1.571 RESID 4 (E): CA 54.465 54.465 54.901 -0.436 RESID 4 (E): CB 31.480 31.480 31.062 0.418 RESID 4 (E): H 8.428 8.428 8.192 0.236 RESID 5 (L): N 128.582 128.582 128.079 0.503 RESID 5 (L): HA 5.000 5.000 4.757 0.243 RESID 5 (L): C 174.869 174.869 176.334 -1.465 RESID 5 (L): CA 52.387 52.387 53.300 -0.913 RESID 5 (L): CB 42.675 42.675 42.162 0.513 RESID 6 (R): N 120.502 120.502 123.512 -3.010 RESID 6 (R): HA 4.909 4.909 4.541 0.368 RESID 6 (R): C 174.094 174.094 174.271 -0.177 RESID 6 (R): CA 53.958 53.958 54.602 -0.644 RESID 6 (R): CB 33.054 33.054 31.109 1.945 RESID 7 (F): N 118.205 118.205 122.172 -3.967 RESID 7 (F): HA 4.931 4.931 4.613 0.318 RESID 7 (F): C 175.175 175.175 174.276 0.899 RESID 7 (F): CA 57.185 57.185 56.745 0.440 RESID 7 (F): CB 42.438 42.438 41.198 1.240 RESID 7 (F): H 8.097 8.097 7.788 0.309 RESID 8 (F): N 117.421 117.421 120.177 -2.756 RESID 8 (F): HA 4.515 4.515 4.658 -0.143 RESID 8 (F): C 174.270 174.270 175.851 -1.581 RESID 8 (F): CA 57.211 57.211 56.784 0.427 RESID 8 (F): CB 43.500 43.500 41.126 2.374 RESID 8 (F): H 6.785 6.785 7.978 -1.193 RESID 9 (A): HA 4.049 4.049 4.026 0.023 RESID 9 (A): CA 53.403 53.403 54.481 -1.078 RESID 9 (A): CB 17.855 17.855 17.410 0.445 RESID 10 (T): HA 4.049 4.049 4.223 -0.174 RESID 10 (T): C 176.821 176.821 176.841 -0.020 RESID 10 (T): CA 65.403 65.403 66.148 -0.745 RESID 10 (T): CB 68.798 68.798 68.792 0.006 RESID 11 (F): N 116.872 116.872 119.181 -2.309 RESID 11 (F): HA 4.681 4.681 4.306 0.375 RESID 11 (F): C 177.350 177.350 177.613 -0.263 RESID 11 (F): CA 56.351 56.351 58.934 -2.583 RESID 11 (F): CB 36.644 36.644 37.409 -0.765 RESID 11 (F): H 7.454 7.454 8.074 -0.620 RESID 12 (R): N 121.435 121.435 120.291 1.144 RESID 12 (R): HA 3.647 3.647 4.124 -0.477 RESID 12 (R): C 178.114 178.114 177.866 0.248 RESID 12 (R): CA 58.634 58.634 59.516 -0.882 RESID 12 (R): CB 29.291 29.291 30.466 -1.175 RESID 13 (E): N 118.241 118.241 118.012 0.229 RESID 13 (E): HA 3.910 3.910 4.156 -0.246 RESID 13 (E): C 178.360 178.360 178.669 -0.309 RESID 13 (E): CA 58.743 58.743 58.508 0.235 RESID 13 (E): CB 29.027 29.027 28.714 0.313 RESID 13 (E): H 7.312 7.312 7.757 -0.445 RESID 14 (V): N 116.891 116.891 119.941 -3.050 RESID 14 (V): HA 3.666 3.666 3.845 -0.179 RESID 14 (V): C 177.255 177.255 177.255 0.000 RESID 14 (V): CA 65.337 65.337 65.331 0.006 RESID 14 (V): CB 32.309 32.309 31.830 0.479 RESID 15 (V): N 116.993 116.993 117.293 -0.300 RESID 15 (V): HA 3.241 3.241 3.661 -0.420 RESID 15 (V): C 177.067 177.067 176.857 0.210 RESID 15 (V): CA 64.321 64.321 62.977 1.343 RESID 15 (V): CB 31.958 31.958 31.213 0.745 RESID 16 (G): N 107.110 107.110 108.150 -1.040 RESID 16 (G): C 173.459 173.459 173.925 -0.466 RESID 16 (G): CA 44.966 44.966 45.483 -0.517 RESID 16 (G): H 8.054 8.054 7.868 0.186 RESID 17 (Q): N 114.225 114.225 118.769 -4.544 RESID 17 (Q): HA 4.542 4.542 4.607 -0.065 RESID 17 (Q): C 173.435 173.435 175.095 -1.660 RESID 17 (Q): CA 53.885 53.885 54.351 -0.466 RESID 17 (Q): CB 33.085 33.085 32.133 0.952 RESID 18 (K): N 117.725 117.725 121.232 -3.507 RESID 18 (K): HA 3.990 3.990 4.428 -0.438 RESID 18 (K): C 175.880 175.880 175.981 -0.101 RESID 18 (K): CA 58.852 58.852 57.629 1.223 RESID 18 (K): CB 32.822 32.822 33.508 -0.686 RESID 18 (K): H 8.398 8.398 8.632 -0.234 RESID 19 (S): N 111.541 111.541 111.880 -0.339 RESID 19 (S): HA 5.658 5.658 4.997 0.661 RESID 19 (S): C 173.294 173.294 173.017 0.277 RESID 19 (S): CA 56.604 56.604 57.415 -0.811 RESID 19 (S): CB 65.282 65.282 66.635 -1.353 RESID 19 (S): H 7.552 7.552 7.526 0.026 RESID 20 (I): N 119.365 119.365 116.073 3.292 RESID 20 (I): HA 4.531 4.531 4.808 -0.277 RESID 20 (I): C 173.388 173.388 173.413 -0.025 RESID 20 (I): CA 59.497 59.497 59.575 -0.078 RESID 20 (I): CB 42.009 42.009 41.150 0.859 RESID 21 (Y): N 121.568 121.568 120.516 1.052 RESID 21 (Y): HA 5.524 5.524 5.706 -0.182 RESID 21 (Y): C 175.927 175.927 175.943 -0.016 RESID 21 (Y): CA 57.257 57.257 55.312 1.944 RESID 21 (Y): CB 39.701 39.701 38.951 0.750 RESID 21 (Y): H 8.568 8.568 8.644 -0.076 RESID 22 (W): N 125.691 125.691 126.937 -1.246 RESID 22 (W): HA 5.251 5.251 5.016 0.235 RESID 22 (W): C 174.787 174.787 175.346 -0.559 RESID 22 (W): CA 54.465 54.465 56.513 -2.048 RESID 22 (W): CB 35.215 35.215 31.954 3.260 RESID 22 (W): H 9.178 9.178 8.950 0.228 RESID 23 (R): N 123.824 123.824 120.820 3.004 RESID 23 (R): HA 5.406 5.406 5.076 0.330 RESID 23 (R): C 175.927 175.927 175.020 0.907 RESID 23 (R): CA 55.263 55.263 55.714 -0.451 RESID 23 (R): CB 30.830 30.830 31.931 -1.101 RESID 24 (V): N 118.260 118.260 121.407 -3.147 RESID 24 (V): HA 4.718 4.718 4.704 0.014 RESID 24 (V): C 174.411 174.411 174.341 0.070 RESID 24 (V): CA 58.453 58.453 59.639 -1.186 RESID 24 (V): CB 36.137 36.137 34.593 1.544 RESID 25 (D): N 121.307 121.307 120.070 1.237 RESID 25 (D): HA 4.714 4.714 4.324 0.391 RESID 25 (D): C 176.915 176.915 177.604 -0.689 RESID 25 (D): CA 55.263 55.263 55.656 -0.393 RESID 25 (D): CB 41.924 41.924 42.227 -0.303 RESID 25 (D): H 8.344 8.344 8.476 -0.133 RESID 26 (D): N 118.495 118.495 123.512 -5.017 RESID 26 (D): HA 4.380 4.380 4.293 0.087 RESID 26 (D): C 175.281 175.281 176.713 -1.432 RESID 26 (D): CA 55.516 55.516 56.956 -1.440 RESID 26 (D): CB 40.022 40.022 40.580 -0.558 RESID 26 (D): H 8.051 8.051 8.361 -0.310 RESID 27 (D): N 116.103 116.103 120.260 -4.157 RESID 27 (D): HA 4.742 4.742 4.491 0.251 RESID 27 (D): C 176.915 176.915 176.269 0.646 RESID 27 (D): CA 52.362 52.362 54.580 -2.218 RESID 27 (D): CB 40.072 40.072 41.483 -1.411 RESID 27 (D): H 7.938 7.938 7.973 -0.035 RESID 28 (A): N 124.052 124.052 120.585 3.467 RESID 28 (A): HA 4.417 4.417 4.231 0.186 RESID 28 (A): C 177.373 177.373 176.939 0.434 RESID 28 (A): CA 53.403 53.403 52.744 0.659 RESID 28 (A): CB 19.372 19.372 19.764 -0.392 RESID 28 (A): H 7.744 7.744 7.393 0.351 RESID 29 (T): N 110.406 110.406 110.974 -0.568 RESID 29 (T): HA 4.930 4.930 4.706 0.224 RESID 29 (T): C 177.067 177.067 175.712 1.355 RESID 29 (T): CA 59.178 59.178 59.190 -0.012 RESID 29 (T): CB 73.462 73.462 71.752 1.710 RESID 30 (V): N 119.256 119.256 120.966 -1.710 RESID 30 (V): HA 3.444 3.444 3.582 -0.138 RESID 30 (V): C 177.185 177.185 177.798 -0.613 RESID 30 (V): CA 67.625 67.625 66.671 0.954 RESID 30 (V): CB 32.074 32.074 31.432 0.642 RESID 31 (G): N 107.468 107.468 105.980 1.488 RESID 31 (G): C 175.422 175.422 175.265 0.157 RESID 31 (G): CA 48.664 48.664 47.129 1.535 RESID 31 (G): H 9.272 9.272 8.439 0.833 RESID 32 (D): N 120.430 120.430 122.519 -2.089 RESID 32 (D): HA 4.413 4.413 4.431 -0.018 RESID 32 (D): C 179.301 179.301 178.295 1.006 RESID 32 (D): CA 57.692 57.692 58.018 -0.326 RESID 32 (D): CB 41.204 41.204 40.547 0.657 RESID 32 (D): H 7.459 7.459 7.771 -0.312 RESID 33 (V): N 121.415 121.415 119.551 1.864 RESID 33 (V): HA 3.774 3.774 3.841 -0.067 RESID 33 (V): C 178.067 178.067 178.054 0.013 RESID 33 (V): CA 66.792 66.792 66.444 0.348 RESID 33 (V): CB 31.618 31.618 31.490 0.128 RESID 34 (L): N 118.789 118.789 117.480 1.309 RESID 34 (L): HA 3.990 3.990 3.977 0.013 RESID 34 (L): C 178.878 178.878 178.705 0.173 RESID 34 (L): CA 58.381 58.381 58.017 0.364 RESID 34 (L): CB 40.896 40.896 40.416 0.480 RESID 35 (R): N 118.530 118.530 119.995 -1.465 RESID 35 (R): HA 3.863 3.863 3.936 -0.073 RESID 35 (R): C 180.276 180.276 178.472 1.804 RESID 35 (R): CA 60.258 60.258 58.716 1.542 RESID 35 (R): CB 30.798 30.798 29.332 1.466 RESID 36 (S): N 117.304 117.304 115.611 1.693 RESID 36 (S): HA 4.392 4.392 4.432 -0.040 RESID 36 (S): C 177.009 177.009 176.564 0.445 RESID 36 (S): CA 62.477 62.477 62.037 0.440 RESID 36 (S): CB 63.051 63.051 63.199 -0.148 RESID 36 (S): H 8.312 8.312 7.764 0.548 RESID 37 (L): N 124.397 124.397 122.128 2.269 RESID 37 (L): HA 4.226 4.226 4.243 -0.017 RESID 37 (L): C 178.642 178.642 178.844 -0.202 RESID 37 (L): CA 58.453 58.453 57.801 0.652 RESID 37 (L): CB 42.606 42.606 41.066 1.540 RESID 38 (E): N 116.114 116.114 117.944 -1.830 RESID 38 (E): HA 3.721 3.721 4.372 -0.651 RESID 38 (E): C 176.950 176.950 177.784 -0.834 RESID 38 (E): CA 61.020 61.020 58.469 2.551 RESID 38 (E): CB 29.735 29.735 29.144 0.591 RESID 38 (E): H 7.766 7.766 7.848 -0.082 RESID 39 (A): N 117.203 117.203 121.766 -4.563 RESID 39 (A): HA 4.217 4.217 4.192 0.024 RESID 39 (A): C 178.901 178.901 179.576 -0.675 RESID 39 (A): CA 53.403 53.403 54.358 -0.955 RESID 39 (A): CB 18.828 18.828 18.685 0.143 RESID 39 (A): H 7.402 7.402 7.523 -0.121 RESID 40 (E): N 117.510 117.510 117.431 0.079 RESID 40 (E): HA 4.124 4.124 4.232 -0.108 RESID 40 (E): C 176.386 176.386 177.149 -0.763 RESID 40 (E): CA 57.402 57.402 57.585 -0.183 RESID 40 (E): CB 31.003 31.003 30.747 0.256 RESID 40 (E): H 7.897 7.897 8.055 -0.158 RESID 41 (Y): N 116.741 116.741 119.522 -2.781 RESID 41 (Y): HA 4.645 4.645 4.485 0.160 RESID 41 (Y): C 175.457 175.457 176.750 -1.293 RESID 41 (Y): CA 56.423 56.423 58.169 -1.746 RESID 41 (Y): CB 38.479 38.479 38.753 -0.274 RESID 41 (Y): H 7.835 7.835 8.126 -0.291 RESID 42 (D): N 126.302 126.302 126.942 -0.640 RESID 42 (D): HA 4.417 4.417 4.397 0.020 RESID 42 (D): C 179.254 179.254 177.952 1.302 RESID 42 (D): CA 57.366 57.366 57.304 0.062 RESID 42 (D): CB 40.246 40.246 41.108 -0.862 RESID 42 (D): H 8.762 8.762 8.803 -0.041 RESID 43 (G): N 104.595 104.595 105.712 -1.117 RESID 43 (G): C 173.988 173.988 174.708 -0.720 RESID 43 (G): CA 46.163 46.163 45.510 0.653 RESID 43 (G): H 9.069 9.069 8.764 0.305 RESID 44 (L): N 115.649 115.649 119.987 -4.338 RESID 44 (L): HA 4.322 4.322 4.342 -0.020 RESID 44 (L): C 176.456 176.456 175.713 0.743 RESID 44 (L): CA 53.890 53.890 52.976 0.914 RESID 44 (L): CB 41.668 41.668 42.289 -0.621 RESID 45 (A): N 124.270 124.270 122.619 1.651 RESID 45 (A): HA 3.929 3.929 4.236 -0.307 RESID 45 (A): C 179.042 179.042 177.688 1.354 RESID 45 (A): CA 54.418 54.418 53.244 1.174 RESID 45 (A): CB 17.958 17.958 18.371 -0.413 RESID 45 (A): H 7.330 7.330 7.334 -0.004 RESID 46 (G): N 111.754 111.754 113.018 -1.264 RESID 46 (G): C 174.446 174.446 175.467 -1.021 RESID 46 (G): CA 46.018 46.018 46.334 -0.316 RESID 46 (G): H 8.393 8.393 8.454 -0.061 RESID 47 (R): N 116.125 116.125 118.596 -2.471 RESID 47 (R): HA 4.470 4.470 4.489 -0.019 RESID 47 (R): C 175.398 175.398 175.949 -0.551 RESID 47 (R): CA 56.061 56.061 57.316 -1.255 RESID 47 (R): CB 31.618 31.618 30.566 1.052 RESID 48 (L): N 117.031 117.031 113.458 3.573 RESID 48 (L): HA 4.694 4.694 4.903 -0.209 RESID 48 (L): C 176.491 176.491 174.667 1.824 RESID 48 (L): CA 56.051 56.051 54.476 1.575 RESID 48 (L): CB 43.263 43.263 43.175 0.088 RESID 49 (I): N 118.516 118.516 119.346 -0.830 RESID 49 (I): HA 4.694 4.694 4.674 0.020 RESID 49 (I): C 176.092 176.092 173.722 2.370 RESID 49 (I): CA 59.214 59.214 60.285 -1.071 RESID 49 (I): CB 41.469 41.469 41.166 0.303 RESID 50 (E): N 127.173 127.173 126.779 0.394 RESID 50 (E): HA 4.498 4.498 4.686 -0.188 RESID 50 (E): C 175.116 175.116 175.374 -0.258 RESID 50 (E): CA 56.169 56.169 55.212 0.957 RESID 50 (E): CB 34.051 34.051 32.912 1.139 RESID 50 (E): H 9.208 9.208 8.531 0.677 RESID 51 (D): N 129.393 129.393 127.458 1.935 RESID 51 (D): HA 4.294 4.294 4.348 -0.054 RESID 51 (D): C 175.986 175.986 176.029 -0.043 RESID 51 (D): CA 55.480 55.480 54.877 0.603 RESID 51 (D): CB 39.612 39.612 40.654 -1.042 RESID 51 (D): H 9.539 9.539 9.013 0.526 RESID 52 (G): N 102.951 102.951 102.671 0.280 RESID 52 (G): C 172.377 172.377 174.157 -1.780 RESID 52 (G): CA 45.800 45.800 45.215 0.585 RESID 52 (G): H 8.255 8.255 8.346 -0.091 RESID 53 (E): N 119.826 119.826 119.560 0.266 RESID 53 (E): HA 4.791 4.791 4.727 0.064 RESID 53 (E): C 174.634 174.634 177.628 -2.994 RESID 53 (E): CA 53.522 53.522 54.897 -1.375 RESID 53 (E): CB 33.433 33.433 31.272 2.161 RESID 53 (E): H 7.542 7.542 7.728 -0.186 RESID 54 (V): N 122.950 122.950 113.692 9.258 RESID 54 (V): HA 3.827 3.827 4.096 -0.269 RESID 54 (V): C 177.173 177.173 176.096 1.077 RESID 54 (V): CA 64.435 64.435 64.404 0.031 RESID 54 (V): CB 31.344 31.344 32.184 -0.840 RESID 55 (K): N 101.377 101.377 116.378 -15.001 RESID 55 (K): HA 4.108 4.108 4.421 -0.313 RESID 55 (K): C 173.830 173.830 173.796 0.034 RESID 55 (K): CA 55.180 55.180 55.925 -0.745 RESID 55 (K): CB 33.343 33.343 33.303 0.040 RESID 55 (K): H 8.510 8.510 7.739 0.771 RESID 56 (P): HA 4.061 4.061 4.523 -0.462 RESID 56 (P): C 176.656 176.656 176.929 -0.273 RESID 56 (P): CA 64.652 64.652 63.889 0.763 RESID 56 (P): CB 31.622 31.622 32.225 -0.603 RESID 57 (H): N 113.983 113.983 115.228 -1.245 RESID 57 (H): HA 4.136 4.136 4.174 -0.038 RESID 57 (H): C 174.364 174.364 175.047 -0.683 RESID 57 (H): CA 58.321 58.321 57.584 0.737 RESID 57 (H): CB 27.884 27.884 28.783 -0.899 RESID 57 (H): H 8.291 8.291 8.612 -0.321 RESID 58 (V): N 122.302 122.302 120.758 1.544 RESID 58 (V): HA 4.132 4.132 3.996 0.136 RESID 58 (V): C 175.351 175.351 174.929 0.422 RESID 58 (V): CA 63.383 63.383 62.938 0.445 RESID 58 (V): CB 31.882 31.882 32.701 -0.819 RESID 59 (N): N 126.310 126.310 128.557 -2.247 RESID 59 (N): HA 5.190 5.190 4.908 0.282 RESID 59 (N): C 173.588 173.588 173.535 0.053 RESID 59 (N): CA 51.879 51.879 52.650 -0.771 RESID 59 (N): CB 40.784 40.784 38.880 1.904 RESID 60 (V): N 124.311 124.311 119.509 4.802 RESID 60 (V): HA 5.247 5.247 4.951 0.296 RESID 60 (V): C 174.893 174.893 174.271 0.622 RESID 60 (V): CA 60.701 60.701 60.161 0.540 RESID 60 (V): CB 33.570 33.570 33.728 -0.158 RESID 61 (L): N 126.125 126.125 125.657 0.468 RESID 61 (L): HA 5.247 5.247 4.931 0.316 RESID 61 (L): C 175.868 175.868 175.654 0.214 RESID 61 (L): CA 52.906 52.906 54.079 -1.173 RESID 61 (L): CB 44.458 44.458 45.746 -1.288 RESID 62 (K): N 121.151 121.151 121.068 0.083 RESID 62 (K): HA 4.877 4.877 4.631 0.246 RESID 62 (K): C 176.139 176.139 176.517 -0.378 RESID 62 (K): CA 54.719 54.719 54.699 0.020 RESID 62 (K): CB 34.653 34.653 33.273 1.380 RESID 62 (K): H 9.120 9.120 8.657 0.463 RESID 63 (N): N 128.748 128.748 127.167 1.581 RESID 63 (N): HA 4.494 4.494 4.469 0.025 RESID 63 (N): C 175.492 175.492 175.307 0.185 RESID 63 (N): CA 54.501 54.501 54.331 0.170 RESID 63 (N): CB 37.234 37.234 37.677 -0.443 RESID 64 (G): N 101.502 101.502 102.567 -1.065 RESID 64 (G): C 173.106 173.106 173.696 -0.590 RESID 64 (G): CA 45.764 45.764 45.002 0.762 RESID 64 (G): H 8.052 8.052 8.749 -0.697 RESID 65 (R): N 121.729 121.729 120.841 0.888 RESID 65 (R): HA 4.689 4.689 4.591 0.098 RESID 65 (R): C 175.328 175.328 174.880 0.448 RESID 65 (R): CA 54.211 54.211 54.296 -0.085 RESID 65 (R): CB 32.167 32.167 32.366 -0.199 RESID 66 (E): N 127.198 127.198 128.182 -0.984 RESID 66 (E): HA 4.409 4.409 4.353 0.056 RESID 66 (E): C 179.312 179.312 177.338 1.974 RESID 66 (E): CA 57.945 57.945 56.813 1.132 RESID 66 (E): CB 29.977 29.977 29.845 0.132 RESID 66 (E): H 9.505 9.505 9.120 0.385 RESID 67 (V): N 117.696 117.696 124.445 -6.749 RESID 67 (V): HA 4.095 4.095 4.041 0.054 RESID 67 (V): C 179.019 179.019 176.529 2.490 RESID 67 (V): CA 65.160 65.160 64.618 0.542 RESID 67 (V): CB 31.047 31.047 31.419 -0.372 RESID 68 (V): N 121.124 121.124 116.018 5.106 RESID 68 (V): HA 4.014 4.014 3.791 0.223 RESID 68 (V): C 176.104 176.104 176.395 -0.291 RESID 68 (V): CA 64.067 64.067 64.248 -0.181 RESID 68 (V): CB 30.867 30.867 31.218 -0.351 RESID 69 (H): N 117.992 117.992 118.741 -0.749 RESID 69 (H): HA 4.897 4.897 4.518 0.379 RESID 69 (H): C 175.034 175.034 175.275 -0.241 RESID 69 (H): CA 55.734 55.734 57.734 -2.000 RESID 69 (H): CB 30.639 30.639 30.338 0.301 RESID 69 (H): H 7.347 7.347 7.631 -0.284 RESID 70 (L): N 123.360 123.360 113.907 9.453 RESID 70 (L): HA 4.742 4.742 4.678 0.064 RESID 70 (L): C 175.116 175.116 175.641 -0.525 RESID 70 (L): CA 53.631 53.631 52.636 0.995 RESID 70 (L): CB 39.893 39.893 43.905 -4.012 RESID 71 (D): N 120.898 120.898 121.408 -0.510 RESID 71 (D): HA 5.231 5.231 4.632 0.599 RESID 71 (D): C 176.809 176.809 175.940 0.869 RESID 71 (D): CA 53.051 53.051 55.231 -2.180 RESID 71 (D): CB 42.738 42.738 40.812 1.927 RESID 71 (D): H 7.776 7.776 8.386 -0.610 RESID 72 (G): N 107.726 107.726 110.805 -3.079 RESID 72 (G): C 178.008 178.008 175.281 2.727 RESID 72 (G): CA 46.547 46.547 46.411 0.136 RESID 72 (G): H 8.044 8.044 8.560 -0.516 RESID 73 (M): N 126.964 126.964 118.386 8.578 RESID 73 (M): HA 3.943 3.943 4.423 -0.480 RESID 73 (M): C 176.538 176.538 175.793 0.745 RESID 73 (M): CA 57.148 57.148 56.815 0.333 RESID 73 (M): CB 33.100 33.100 32.508 0.591 RESID 73 (M): H 9.771 9.771 7.911 1.860 RESID 74 (A): N 118.820 118.820 117.300 1.520 RESID 74 (A): HA 4.433 4.433 4.550 -0.117 RESID 74 (A): C 176.198 176.198 176.463 -0.265 RESID 74 (A): CA 51.906 51.906 51.641 0.265 RESID 74 (A): CB 18.429 18.429 18.915 -0.486 RESID 74 (A): H 7.615 7.615 7.856 -0.241 RESID 75 (T): N 116.102 116.102 114.662 1.440 RESID 75 (T): HA 3.924 3.924 4.195 -0.271 RESID 75 (T): C 172.789 172.789 174.805 -2.016 RESID 75 (T): CA 65.591 65.591 64.040 1.551 RESID 75 (T): CB 69.653 69.653 69.526 0.127 RESID 76 (A): N 100.620 100.620 121.126 -20.506 RESID 76 (A): HA 4.230 4.230 4.393 -0.163 RESID 76 (A): C 176.221 176.221 175.904 0.317 RESID 76 (A): CA 52.133 52.133 51.708 0.425 RESID 76 (A): CB 19.946 19.946 19.198 0.748 RESID 76 (A): H 8.659 8.659 7.908 0.751 RESID 77 (L): N 120.277 120.277 121.756 -1.479 RESID 77 (L): HA 4.624 4.624 4.354 0.270 RESID 77 (L): C 173.435 173.435 175.774 -2.339 RESID 77 (L): CA 53.403 53.403 55.606 -2.204 RESID 77 (L): CB 46.685 46.685 42.738 3.947 RESID 78 (D): N 120.357 120.357 123.442 -3.085 RESID 78 (D): HA 5.043 5.043 4.724 0.319 RESID 78 (D): C 174.634 174.634 174.433 0.201 RESID 78 (D): CA 52.979 52.979 53.042 -0.063 RESID 78 (D): CB 45.522 45.522 43.418 2.104 RESID 78 (D): H 8.944 8.944 7.723 1.221 RESID 79 (D): N 116.839 116.839 118.926 -2.087 RESID 79 (D): HA 4.323 4.323 4.292 0.031 RESID 79 (D): C 177.655 177.655 177.152 0.503 RESID 79 (D): CA 56.459 56.459 55.983 0.476 RESID 79 (D): CB 42.309 42.309 40.951 1.358 RESID 79 (D): H 8.285 8.285 8.495 -0.210 RESID 80 (G): N 115.504 115.504 115.886 -0.382 RESID 80 (G): C 174.893 174.893 174.569 0.324 RESID 80 (G): CA 45.111 45.111 45.223 -0.112 RESID 80 (G): H 9.336 9.336 8.694 0.642 RESID 81 (D): N 122.009 122.009 122.624 -0.615 RESID 81 (D): HA 4.840 4.840 4.602 0.238 RESID 81 (D): C 174.082 174.082 175.389 -1.307 RESID 81 (D): CA 55.734 55.734 54.515 1.219 RESID 81 (D): CB 42.288 42.288 41.357 0.931 RESID 81 (D): H 8.211 8.211 7.490 0.721 RESID 82 (A): N 119.417 119.417 128.212 -8.795 RESID 82 (A): HA 5.756 5.756 4.957 0.799 RESID 82 (A): C 177.890 177.890 176.198 1.692 RESID 82 (A): CA 49.353 49.353 50.904 -1.551 RESID 82 (A): CB 20.604 20.604 19.695 0.909 RESID 82 (A): H 8.381 8.381 8.239 0.142 RESID 83 (V): N 127.546 127.546 125.117 2.429 RESID 83 (V): HA 5.182 5.182 4.374 0.808 RESID 83 (V): C 174.987 174.987 175.632 -0.645 RESID 83 (V): CA 60.084 60.084 61.491 -1.407 RESID 83 (V): CB 33.574 33.574 32.544 1.030 RESID 84 (S): N 121.871 121.871 121.389 0.482 RESID 84 (S): HA 5.373 5.373 5.445 -0.072 RESID 84 (S): C 173.165 173.165 173.256 -0.091 RESID 84 (S): CA 56.967 56.967 56.783 0.184 RESID 84 (S): CB 65.083 65.083 66.278 -1.195 RESID 84 (S): H 8.877 8.877 8.174 0.703 RESID 85 (V): N 122.351 122.351 116.742 5.609 RESID 85 (V): HA 4.844 4.844 5.128 -0.284 RESID 85 (V): C 173.953 173.953 173.480 0.473 RESID 85 (V): CA 61.897 61.897 60.729 1.168 RESID 85 (V): CB 33.433 33.433 35.002 -1.569 RESID 86 (F): N 124.445 124.445 121.018 3.427 RESID 86 (F): HA 5.227 5.227 5.116 0.111 RESID 86 (F): C 173.500 173.500 173.488 0.012 RESID 86 (F): CA 54.164 54.164 54.648 -0.484 RESID 86 (F): CB 40.707 40.707 42.172 -1.465 RESID 86 (F): H 9.174 9.174 9.031 0.143 RESID 87 (P): HA 4.424 4.424 3.398 1.026 RESID 87 (P): CA 61.528 61.528 61.128 0.400 RESID 87 (P): CB 29.027 29.027 30.656 -1.629 RESID 88 (P): HA 4.533 4.533 4.468 0.065 RESID 88 (P): C 177.397 177.397 177.389 0.008 RESID 88 (P): CA 62.767 62.767 62.594 0.173 RESID 88 (P): CB 32.024 32.024 31.948 0.075 RESID 89 (V): N 122.083 122.083 116.380 5.703 RESID 89 (V): HA 4.002 4.002 4.074 -0.072 RESID 89 (V): C 176.198 176.198 176.211 -0.013 RESID 89 (V): CA 62.544 62.544 61.960 0.584 RESID 89 (V): CB 32.544 32.544 31.333 1.211 RESID 90 (A): N 127.234 127.234 123.201 4.033 RESID 90 (A): HA 4.331 4.331 3.925 0.406 RESID 90 (A): C 177.878 177.878 177.982 -0.104 RESID 90 (A): CA 52.508 52.508 52.586 -0.078 RESID 90 (A): CB 19.263 19.263 17.927 1.336 RESID 90 (A): H 8.332 8.332 7.628 0.704 RESID 91 (G): N 109.104 109.104 111.704 -2.600 RESID 91 (G): C 173.694 173.694 174.850 -1.156 RESID 91 (G): CA 45.220 45.220 45.164 0.056 RESID 91 (G): H 8.267 8.267 8.609 -0.342 N HA C CA CB H RESID -10 (R): -3.496 -0.348 1.929 0.599 -1.819 ----- RESID -9 (D): -1.097 -0.374 0.849 1.512 -2.330 0.130 RESID -8 (Y): 1.959 -0.028 -1.573 -1.870 -0.835 -0.718 RESID -7 (K): 5.490 0.146 -0.682 -2.372 0.640 0.247 RESID -6 (D): 6.940 ----- ----- ----- ----- -0.079 RESID -3 (D): ----- -0.545 0.777 0.592 -1.904 ----- RESID -2 (K): -2.200 -0.035 -0.099 -0.492 0.033 -0.589 RESID -1 (G): 3.482 ----- 0.164 0.086 ----- -0.070 RESID 0 (V): -1.194 0.867 -1.365 -0.946 3.389 1.012 RESID 1 (M): -1.801 -0.121 -2.899 -0.403 0.390 0.706 RESID 2 (E): -1.092 0.309 -0.105 0.183 0.938 0.556 RESID 3 (L): -0.527 0.296 0.205 -0.784 1.182 ----- RESID 4 (E): 0.597 -0.753 -1.571 -0.436 0.418 0.236 RESID 5 (L): 0.503 0.243 -1.465 -0.913 0.513 ----- RESID 6 (R): -3.010 0.368 -0.177 -0.644 1.945 ----- RESID 7 (F): -3.967 0.318 0.899 0.440 1.240 0.309 RESID 8 (F): -2.756 -0.143 -1.581 0.427 2.374 -1.193 RESID 9 (A): ----- 0.023 ----- -1.078 0.445 ----- RESID 10 (T): ----- -0.174 -0.020 -0.745 0.006 ----- RESID 11 (F): -2.309 0.375 -0.263 -2.583 -0.765 -0.620 RESID 12 (R): 1.144 -0.477 0.248 -0.882 -1.175 ----- RESID 13 (E): 0.229 -0.246 -0.309 0.235 0.313 -0.445 RESID 14 (V): -3.050 -0.179 0.000 0.006 0.479 ----- RESID 15 (V): -0.300 -0.420 0.210 1.343 0.745 ----- RESID 16 (G): -1.040 ----- -0.466 -0.517 ----- 0.186 RESID 17 (Q): -4.544 -0.065 -1.660 -0.466 0.952 ----- RESID 18 (K): -3.507 -0.438 -0.101 1.223 -0.686 -0.234 RESID 19 (S): -0.339 0.661 0.277 -0.811 -1.353 0.026 RESID 20 (I): 3.292 -0.277 -0.025 -0.078 0.859 ----- RESID 21 (Y): 1.052 -0.182 -0.016 1.944 0.750 -0.076 RESID 22 (W): -1.246 0.235 -0.559 -2.048 3.260 0.228 RESID 23 (R): 3.004 0.330 0.907 -0.451 -1.101 ----- RESID 24 (V): -3.147 0.014 0.070 -1.186 1.544 ----- RESID 25 (D): 1.237 0.391 -0.689 -0.393 -0.303 -0.133 RESID 26 (D): -5.017 0.087 -1.432 -1.440 -0.558 -0.310 RESID 27 (D): -4.157 0.251 0.646 -2.218 -1.411 -0.035 RESID 28 (A): 3.467 0.186 0.434 0.659 -0.392 0.351 RESID 29 (T): -0.568 0.224 1.355 -0.012 1.710 ----- RESID 30 (V): -1.710 -0.138 -0.613 0.954 0.642 ----- RESID 31 (G): 1.488 ----- 0.157 1.535 ----- 0.833 RESID 32 (D): -2.089 -0.018 1.006 -0.326 0.657 -0.312 RESID 33 (V): 1.864 -0.067 0.013 0.348 0.128 ----- RESID 34 (L): 1.309 0.013 0.173 0.364 0.480 ----- RESID 35 (R): -1.465 -0.073 1.804 1.542 1.466 ----- RESID 36 (S): 1.693 -0.040 0.445 0.440 -0.148 0.548 RESID 37 (L): 2.269 -0.017 -0.202 0.652 1.540 ----- RESID 38 (E): -1.830 -0.651 -0.834 2.551 0.591 -0.082 RESID 39 (A): -4.563 0.024 -0.675 -0.955 0.143 -0.121 RESID 40 (E): 0.079 -0.108 -0.763 -0.183 0.256 -0.158 RESID 41 (Y): -2.781 0.160 -1.293 -1.746 -0.274 -0.291 RESID 42 (D): -0.640 0.020 1.302 0.062 -0.862 -0.041 RESID 43 (G): -1.117 ----- -0.720 0.653 ----- 0.305 RESID 44 (L): -4.338 -0.020 0.743 0.914 -0.621 ----- RESID 45 (A): 1.651 -0.307 1.354 1.174 -0.413 -0.004 RESID 46 (G): -1.264 ----- -1.021 -0.316 ----- -0.061 RESID 47 (R): -2.471 -0.019 -0.551 -1.255 1.052 ----- RESID 48 (L): 3.573 -0.209 1.824 1.575 0.088 ----- RESID 49 (I): -0.830 0.020 2.370 -1.071 0.303 ----- RESID 50 (E): 0.394 -0.188 -0.258 0.957 1.139 0.677 RESID 51 (D): 1.935 -0.054 -0.043 0.603 -1.042 0.526 RESID 52 (G): 0.280 ----- -1.780 0.585 ----- -0.091 RESID 53 (E): 0.266 0.064 -2.994 -1.375 2.161 -0.186 RESID 54 (V): 9.258 -0.269 1.077 0.031 -0.840 ----- RESID 55 (K): -15.001 -0.313 0.034 -0.745 0.040 0.771 RESID 56 (P): ----- -0.462 -0.273 0.763 -0.603 ----- RESID 57 (H): -1.245 -0.038 -0.683 0.737 -0.899 -0.321 RESID 58 (V): 1.544 0.136 0.422 0.445 -0.819 ----- RESID 59 (N): -2.247 0.282 0.053 -0.771 1.904 ----- RESID 60 (V): 4.802 0.296 0.622 0.540 -0.158 ----- RESID 61 (L): 0.468 0.316 0.214 -1.173 -1.288 ----- RESID 62 (K): 0.083 0.246 -0.378 0.020 1.380 0.463 RESID 63 (N): 1.581 0.025 0.185 0.170 -0.443 ----- RESID 64 (G): -1.065 ----- -0.590 0.762 ----- -0.697 RESID 65 (R): 0.888 0.098 0.448 -0.085 -0.199 ----- RESID 66 (E): -0.984 0.056 1.974 1.132 0.132 0.385 RESID 67 (V): -6.749 0.054 2.490 0.542 -0.372 ----- RESID 68 (V): 5.106 0.223 -0.291 -0.181 -0.351 ----- RESID 69 (H): -0.749 0.379 -0.241 -2.000 0.301 -0.284 RESID 70 (L): 9.453 0.064 -0.525 0.995 -4.012 ----- RESID 71 (D): -0.510 0.599 0.869 -2.180 1.927 -0.610 RESID 72 (G): -3.079 ----- 2.727 0.136 ----- -0.516 RESID 73 (M): 8.578 -0.480 0.745 0.333 0.591 1.860 RESID 74 (A): 1.520 -0.117 -0.265 0.265 -0.486 -0.241 RESID 75 (T): 1.440 -0.271 -2.016 1.551 0.127 ----- RESID 76 (A): -20.506 -0.163 0.317 0.425 0.748 0.751 RESID 77 (L): -1.479 0.270 -2.339 -2.204 3.947 ----- RESID 78 (D): -3.085 0.319 0.201 -0.063 2.104 1.221 RESID 79 (D): -2.087 0.031 0.503 0.476 1.358 -0.210 RESID 80 (G): -0.382 ----- 0.324 -0.112 ----- 0.642 RESID 81 (D): -0.615 0.238 -1.307 1.219 0.931 0.721 RESID 82 (A): -8.795 0.799 1.692 -1.551 0.909 0.142 RESID 83 (V): 2.429 0.808 -0.645 -1.407 1.030 ----- RESID 84 (S): 0.482 -0.072 -0.091 0.184 -1.195 0.703 RESID 85 (V): 5.609 -0.284 0.473 1.168 -1.569 ----- RESID 86 (F): 3.427 0.111 0.012 -0.484 -1.465 0.143 RESID 87 (P): ----- 1.026 ----- 0.400 -1.629 ----- RESID 88 (P): ----- 0.065 0.008 0.173 0.075 ----- RESID 89 (V): 5.703 -0.072 -0.013 0.584 1.211 ----- RESID 90 (A): 4.033 0.406 -0.104 -0.078 1.336 0.704 RESID 91 (G): -2.600 ----- -1.156 0.056 ----- -0.342 DATA CS_STAT_INFO N RMS: 4.142 ppm Count: 94 Average Difference: 0.330 +/- 4.151 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 110 Average Difference: -0.083 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 98 Average Difference: 0.041 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 100 Average Difference: 0.072 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 89 Average Difference: -0.230 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.834 ppm Count: 94 Average Difference: -0.430 +/- 0.718 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.871 -0.707 RESID -11 (G): CA 45.228 45.228 45.492 -0.264 RESID -10 (R): N 120.532 120.532 122.372 -1.840 RESID -10 (R): HA 4.299 4.299 4.397 -0.098 RESID -10 (R): C 175.927 175.927 175.758 0.169 RESID -10 (R): CA 56.069 56.069 54.572 1.497 RESID -10 (R): CB 30.844 30.844 30.452 0.392 RESID -9 (D): N 121.418 121.418 118.155 3.263 RESID -9 (D): HA 4.572 4.572 4.461 0.111 RESID -9 (D): C 175.763 175.763 176.609 -0.846 RESID -9 (D): CA 54.247 54.247 55.767 -1.520 RESID -9 (D): CB 41.136 41.136 40.946 0.190 RESID -9 (D): H 8.390 8.390 8.124 0.266 RESID -8 (Y): N 120.455 120.455 115.618 4.837 RESID -8 (Y): HA 4.510 4.510 4.117 0.393 RESID -8 (Y): C 175.528 175.528 174.530 0.998 RESID -8 (Y): CA 57.982 57.982 60.260 -2.277 RESID -8 (Y): CB 38.757 38.757 37.001 1.756 RESID -8 (Y): H 8.019 8.019 8.301 -0.282 RESID -7 (K): N 123.104 123.104 119.879 3.225 RESID -7 (K): HA 4.266 4.266 4.600 -0.334 RESID -7 (K): C 176.021 176.021 175.796 0.225 RESID -7 (K): CA 56.096 56.096 54.934 1.162 RESID -7 (K): CB 33.332 33.332 34.552 -1.220 RESID -7 (K): H 8.163 8.163 7.616 0.547 RESID -6 (D): N 121.396 121.396 122.324 -0.928 RESID -6 (D): H 8.237 8.237 8.721 -0.484 RESID -3 (D): HA 4.237 4.237 4.727 -0.490 RESID -3 (D): C 176.256 176.256 176.323 -0.067 RESID -3 (D): CA 54.309 54.309 52.365 1.944 RESID -3 (D): CB 41.158 41.158 43.238 -2.080 RESID -2 (K): N 121.971 121.971 122.421 -0.450 RESID -2 (K): HA 4.278 4.278 4.114 0.164 RESID -2 (K): C 177.138 177.138 176.892 0.246 RESID -2 (K): CA 56.568 56.568 57.475 -0.907 RESID -2 (K): CB 33.057 33.057 32.309 0.748 RESID -2 (K): H 8.011 8.011 8.441 -0.430 RESID -1 (G): N 111.332 111.332 106.976 4.356 RESID -1 (G): C 174.094 174.094 173.418 0.676 RESID -1 (G): CA 45.474 45.474 46.127 -0.653 RESID -1 (G): H 8.542 8.542 8.919 -0.377 RESID 0 (V): N 110.402 110.402 110.559 -0.157 RESID 0 (V): HA 5.138 5.138 4.646 0.492 RESID 0 (V): C 173.353 173.353 173.444 -0.091 RESID 0 (V): CA 60.193 60.193 59.544 0.649 RESID 0 (V): CB 72.951 72.951 71.720 1.231 RESID 0 (V): H 8.331 8.331 7.353 0.978 RESID 1 (M): N 118.897 118.897 120.919 -2.022 RESID 1 (M): HA 4.813 4.813 5.225 -0.412 RESID 1 (M): C 172.295 172.295 174.228 -1.933 RESID 1 (M): CA 54.284 54.284 53.668 0.616 RESID 1 (M): CB 35.591 35.591 36.238 -0.647 RESID 1 (M): H 9.373 9.373 8.960 0.413 RESID 2 (E): N 122.636 122.636 121.567 1.069 RESID 2 (E): HA 5.256 5.256 5.648 -0.392 RESID 2 (E): C 174.822 174.822 175.161 -0.339 RESID 2 (E): CA 55.480 55.480 54.293 1.187 RESID 2 (E): CB 32.756 32.756 33.271 -0.515 RESID 2 (E): H 9.237 9.237 8.744 0.493 RESID 3 (L): N 125.615 125.615 124.690 0.925 RESID 3 (L): HA 5.114 5.114 5.230 -0.116 RESID 3 (L): C 175.434 175.434 175.422 0.012 RESID 3 (L): CA 52.689 52.689 53.206 -0.517 RESID 3 (L): CB 46.507 46.507 46.121 0.386 RESID 4 (E): N 122.713 122.713 122.869 -0.156 RESID 4 (E): HA 4.459 4.459 4.874 -0.415 RESID 4 (E): C 173.953 173.953 175.428 -1.475 RESID 4 (E): CA 54.465 54.465 54.890 -0.425 RESID 4 (E): CB 31.480 31.480 30.613 0.867 RESID 4 (E): H 8.428 8.428 8.707 -0.279 RESID 5 (L): N 128.582 128.582 128.083 0.499 RESID 5 (L): HA 5.000 5.000 4.597 0.403 RESID 5 (L): C 174.869 174.869 176.078 -1.209 RESID 5 (L): CA 52.387 52.387 53.320 -0.933 RESID 5 (L): CB 42.675 42.675 41.951 0.724 RESID 6 (R): N 120.502 120.502 123.072 -2.570 RESID 6 (R): HA 4.909 4.909 4.480 0.429 RESID 6 (R): C 174.094 174.094 174.144 -0.050 RESID 6 (R): CA 53.958 53.958 54.109 -0.151 RESID 6 (R): CB 33.054 33.054 31.055 1.999 RESID 7 (F): N 118.205 118.205 121.990 -3.785 RESID 7 (F): HA 4.931 4.931 4.344 0.587 RESID 7 (F): C 175.175 175.175 174.316 0.859 RESID 7 (F): CA 57.185 57.185 56.871 0.314 RESID 7 (F): CB 42.438 42.438 40.939 1.499 RESID 7 (F): H 8.097 8.097 7.567 0.530 RESID 8 (F): N 117.421 117.421 120.316 -2.895 RESID 8 (F): HA 4.515 4.515 4.645 -0.130 RESID 8 (F): C 174.270 174.270 175.859 -1.589 RESID 8 (F): CA 57.211 57.211 56.764 0.447 RESID 8 (F): CB 43.500 43.500 41.209 2.291 RESID 8 (F): H 6.785 6.785 7.816 -1.031 RESID 9 (A): HA 4.049 4.049 4.002 0.047 RESID 9 (A): CA 53.403 53.403 54.586 -1.183 RESID 9 (A): CB 17.855 17.855 17.540 0.315 RESID 10 (T): HA 4.049 4.049 4.179 -0.130 RESID 10 (T): C 176.821 176.821 176.822 -0.001 RESID 10 (T): CA 65.403 65.403 66.000 -0.597 RESID 10 (T): CB 68.798 68.798 68.812 -0.014 RESID 11 (F): N 116.872 116.872 118.133 -1.261 RESID 11 (F): HA 4.681 4.681 4.320 0.361 RESID 11 (F): C 177.350 177.350 177.428 -0.078 RESID 11 (F): CA 56.351 56.351 58.351 -2.000 RESID 11 (F): CB 36.644 36.644 37.573 -0.929 RESID 11 (F): H 7.454 7.454 7.909 -0.455 RESID 12 (R): N 121.435 121.435 119.922 1.513 RESID 12 (R): HA 3.647 3.647 4.011 -0.364 RESID 12 (R): C 178.114 178.114 177.678 0.436 RESID 12 (R): CA 58.634 58.634 59.518 -0.884 RESID 12 (R): CB 29.291 29.291 30.318 -1.027 RESID 13 (E): N 118.241 118.241 118.230 0.011 RESID 13 (E): HA 3.910 3.910 4.178 -0.268 RESID 13 (E): C 178.360 178.360 178.926 -0.566 RESID 13 (E): CA 58.743 58.743 58.496 0.247 RESID 13 (E): CB 29.027 29.027 28.448 0.579 RESID 13 (E): H 7.312 7.312 7.887 -0.575 RESID 14 (V): N 116.891 116.891 119.733 -2.842 RESID 14 (V): HA 3.666 3.666 3.798 -0.132 RESID 14 (V): C 177.255 177.255 177.157 0.098 RESID 14 (V): CA 65.337 65.337 65.111 0.226 RESID 14 (V): CB 32.309 32.309 31.547 0.762 RESID 15 (V): N 116.993 116.993 115.530 1.463 RESID 15 (V): HA 3.241 3.241 3.500 -0.259 RESID 15 (V): C 177.067 177.067 176.950 0.117 RESID 15 (V): CA 64.321 64.321 62.608 1.713 RESID 15 (V): CB 31.958 31.958 31.105 0.853 RESID 16 (G): N 107.110 107.110 107.825 -0.715 RESID 16 (G): C 173.459 173.459 173.619 -0.160 RESID 16 (G): CA 44.966 44.966 45.411 -0.445 RESID 16 (G): H 8.054 8.054 7.660 0.394 RESID 17 (Q): N 114.225 114.225 114.642 -0.417 RESID 17 (Q): HA 4.542 4.542 4.508 0.034 RESID 17 (Q): C 173.435 173.435 173.954 -0.519 RESID 17 (Q): CA 53.885 53.885 53.925 -0.040 RESID 17 (Q): CB 33.085 33.085 30.579 2.506 RESID 18 (K): N 117.725 117.725 117.877 -0.152 RESID 18 (K): HA 3.990 3.990 4.505 -0.515 RESID 18 (K): C 175.880 175.880 175.528 0.352 RESID 18 (K): CA 58.852 58.852 56.643 2.209 RESID 18 (K): CB 32.822 32.822 33.195 -0.373 RESID 18 (K): H 8.398 8.398 8.580 -0.182 RESID 19 (S): N 111.541 111.541 114.992 -3.451 RESID 19 (S): HA 5.658 5.658 4.952 0.706 RESID 19 (S): C 173.294 173.294 173.135 0.159 RESID 19 (S): CA 56.604 56.604 57.438 -0.834 RESID 19 (S): CB 65.282 65.282 65.934 -0.652 RESID 19 (S): H 7.552 7.552 7.682 -0.130 RESID 20 (I): N 119.365 119.365 116.078 3.287 RESID 20 (I): HA 4.531 4.531 4.567 -0.036 RESID 20 (I): C 173.388 173.388 173.293 0.095 RESID 20 (I): CA 59.497 59.497 58.793 0.704 RESID 20 (I): CB 42.009 42.009 41.654 0.355 RESID 21 (Y): N 121.568 121.568 119.168 2.400 RESID 21 (Y): HA 5.524 5.524 5.636 -0.112 RESID 21 (Y): C 175.927 175.927 175.718 0.209 RESID 21 (Y): CA 57.257 57.257 56.587 0.670 RESID 21 (Y): CB 39.701 39.701 40.231 -0.530 RESID 21 (Y): H 8.568 8.568 8.360 0.208 RESID 22 (W): N 125.691 125.691 127.103 -1.412 RESID 22 (W): HA 5.251 5.251 4.929 0.322 RESID 22 (W): C 174.787 174.787 175.269 -0.482 RESID 22 (W): CA 54.465 54.465 56.330 -1.865 RESID 22 (W): CB 35.215 35.215 32.416 2.799 RESID 22 (W): H 9.178 9.178 9.014 0.164 RESID 23 (R): N 123.824 123.824 126.668 -2.844 RESID 23 (R): HA 5.406 5.406 4.926 0.480 RESID 23 (R): C 175.927 175.927 175.668 0.259 RESID 23 (R): CA 55.263 55.263 54.877 0.386 RESID 23 (R): CB 30.830 30.830 30.561 0.269 RESID 24 (V): N 118.260 118.260 120.953 -2.693 RESID 24 (V): HA 4.718 4.718 4.667 0.051 RESID 24 (V): C 174.411 174.411 174.602 -0.191 RESID 24 (V): CA 58.453 58.453 58.879 -0.426 RESID 24 (V): CB 36.137 36.137 35.670 0.467 RESID 25 (D): N 121.307 121.307 118.008 3.299 RESID 25 (D): HA 4.714 4.714 4.508 0.206 RESID 25 (D): C 176.915 176.915 176.505 0.410 RESID 25 (D): CA 55.263 55.263 54.309 0.954 RESID 25 (D): CB 41.924 41.924 41.760 0.164 RESID 25 (D): H 8.344 8.344 8.250 0.094 RESID 26 (D): N 118.495 118.495 118.623 -0.128 RESID 26 (D): HA 4.380 4.380 4.468 -0.088 RESID 26 (D): C 175.281 175.281 176.513 -1.232 RESID 26 (D): CA 55.516 55.516 55.876 -0.360 RESID 26 (D): CB 40.022 40.022 41.136 -1.114 RESID 26 (D): H 8.051 8.051 8.397 -0.346 RESID 27 (D): N 116.103 116.103 119.257 -3.154 RESID 27 (D): HA 4.742 4.742 4.514 0.228 RESID 27 (D): C 176.915 176.915 176.061 0.854 RESID 27 (D): CA 52.362 52.362 54.774 -2.412 RESID 27 (D): CB 40.072 40.072 41.484 -1.412 RESID 27 (D): H 7.938 7.938 7.801 0.137 RESID 28 (A): N 124.052 124.052 120.215 3.837 RESID 28 (A): HA 4.417 4.417 4.327 0.090 RESID 28 (A): C 177.373 177.373 177.329 0.044 RESID 28 (A): CA 53.403 53.403 52.743 0.660 RESID 28 (A): CB 19.372 19.372 19.471 -0.099 RESID 28 (A): H 7.744 7.744 7.499 0.245 RESID 29 (T): N 110.406 110.406 114.411 -4.005 RESID 29 (T): HA 4.930 4.930 4.722 0.208 RESID 29 (T): C 177.067 177.067 175.553 1.514 RESID 29 (T): CA 59.178 59.178 60.186 -1.008 RESID 29 (T): CB 73.462 73.462 71.408 2.054 RESID 30 (V): N 119.256 119.256 120.708 -1.452 RESID 30 (V): HA 3.444 3.444 3.634 -0.190 RESID 30 (V): C 177.185 177.185 177.583 -0.398 RESID 30 (V): CA 67.625 67.625 66.183 1.442 RESID 30 (V): CB 32.074 32.074 31.457 0.617 RESID 31 (G): N 107.468 107.468 106.286 1.182 RESID 31 (G): C 175.422 175.422 175.107 0.315 RESID 31 (G): CA 48.664 48.664 47.176 1.488 RESID 31 (G): H 9.272 9.272 8.328 0.944 RESID 32 (D): N 120.430 120.430 122.590 -2.160 RESID 32 (D): HA 4.413 4.413 4.405 0.008 RESID 32 (D): C 179.301 179.301 178.306 0.995 RESID 32 (D): CA 57.692 57.692 57.207 0.485 RESID 32 (D): CB 41.204 41.204 40.646 0.558 RESID 32 (D): H 7.459 7.459 7.895 -0.436 RESID 33 (V): N 121.415 121.415 119.732 1.683 RESID 33 (V): HA 3.774 3.774 3.810 -0.036 RESID 33 (V): C 178.067 178.067 178.058 0.009 RESID 33 (V): CA 66.792 66.792 66.814 -0.022 RESID 33 (V): CB 31.618 31.618 31.736 -0.118 RESID 34 (L): N 118.789 118.789 117.095 1.694 RESID 34 (L): HA 3.990 3.990 4.135 -0.145 RESID 34 (L): C 178.878 178.878 178.630 0.248 RESID 34 (L): CA 58.381 58.381 57.927 0.454 RESID 34 (L): CB 40.896 40.896 40.743 0.153 RESID 35 (R): N 118.530 118.530 118.437 0.093 RESID 35 (R): HA 3.863 3.863 4.087 -0.224 RESID 35 (R): C 180.276 180.276 178.573 1.703 RESID 35 (R): CA 60.258 60.258 58.518 1.740 RESID 35 (R): CB 30.798 30.798 29.335 1.463 RESID 36 (S): N 117.304 117.304 116.362 0.942 RESID 36 (S): HA 4.392 4.392 4.419 -0.027 RESID 36 (S): C 177.009 177.009 176.236 0.773 RESID 36 (S): CA 62.477 62.477 61.697 0.781 RESID 36 (S): CB 63.051 63.051 63.523 -0.472 RESID 36 (S): H 8.312 8.312 7.653 0.659 RESID 37 (L): N 124.397 124.397 122.502 1.895 RESID 37 (L): HA 4.226 4.226 4.232 -0.006 RESID 37 (L): C 178.642 178.642 178.622 0.020 RESID 37 (L): CA 58.453 58.453 57.645 0.808 RESID 37 (L): CB 42.606 42.606 41.195 1.411 RESID 38 (E): N 116.114 116.114 118.117 -2.003 RESID 38 (E): HA 3.721 3.721 4.295 -0.574 RESID 38 (E): C 176.950 176.950 178.030 -1.080 RESID 38 (E): CA 61.020 61.020 58.772 2.248 RESID 38 (E): CB 29.735 29.735 28.880 0.856 RESID 38 (E): H 7.766 7.766 7.804 -0.038 RESID 39 (A): N 117.203 117.203 121.532 -4.329 RESID 39 (A): HA 4.217 4.217 4.145 0.072 RESID 39 (A): C 178.901 178.901 179.611 -0.710 RESID 39 (A): CA 53.403 53.403 54.473 -1.070 RESID 39 (A): CB 18.828 18.828 18.454 0.374 RESID 39 (A): H 7.402 7.402 7.792 -0.390 RESID 40 (E): N 117.510 117.510 117.577 -0.067 RESID 40 (E): HA 4.124 4.124 4.194 -0.070 RESID 40 (E): C 176.386 176.386 177.215 -0.829 RESID 40 (E): CA 57.402 57.402 57.725 -0.323 RESID 40 (E): CB 31.003 31.003 30.681 0.322 RESID 40 (E): H 7.897 7.897 7.863 0.034 RESID 41 (Y): N 116.741 116.741 119.816 -3.075 RESID 41 (Y): HA 4.645 4.645 4.512 0.133 RESID 41 (Y): C 175.457 175.457 176.625 -1.168 RESID 41 (Y): CA 56.423 56.423 57.874 -1.451 RESID 41 (Y): CB 38.479 38.479 37.975 0.504 RESID 41 (Y): H 7.835 7.835 8.289 -0.454 RESID 42 (D): N 126.302 126.302 126.672 -0.370 RESID 42 (D): HA 4.417 4.417 4.412 0.005 RESID 42 (D): C 179.254 179.254 178.065 1.189 RESID 42 (D): CA 57.366 57.366 58.000 -0.634 RESID 42 (D): CB 40.246 40.246 40.912 -0.666 RESID 42 (D): H 8.762 8.762 8.686 0.076 RESID 43 (G): N 104.595 104.595 106.342 -1.747 RESID 43 (G): C 173.988 173.988 174.517 -0.529 RESID 43 (G): CA 46.163 46.163 45.818 0.345 RESID 43 (G): H 9.069 9.069 8.666 0.403 RESID 44 (L): N 115.649 115.649 119.223 -3.574 RESID 44 (L): HA 4.322 4.322 4.377 -0.055 RESID 44 (L): C 176.456 176.456 175.780 0.676 RESID 44 (L): CA 53.890 53.890 53.017 0.873 RESID 44 (L): CB 41.668 41.668 42.327 -0.659 RESID 45 (A): N 124.270 124.270 122.511 1.759 RESID 45 (A): HA 3.929 3.929 4.192 -0.263 RESID 45 (A): C 179.042 179.042 177.767 1.275 RESID 45 (A): CA 54.418 54.418 53.243 1.175 RESID 45 (A): CB 17.958 17.958 18.502 -0.544 RESID 45 (A): H 7.330 7.330 7.193 0.137 RESID 46 (G): N 111.754 111.754 113.032 -1.278 RESID 46 (G): C 174.446 174.446 175.739 -1.293 RESID 46 (G): CA 46.018 46.018 46.442 -0.424 RESID 46 (G): H 8.393 8.393 8.561 -0.168 RESID 47 (R): N 116.125 116.125 120.226 -4.101 RESID 47 (R): HA 4.470 4.470 4.304 0.166 RESID 47 (R): C 175.398 175.398 175.847 -0.449 RESID 47 (R): CA 56.061 56.061 57.573 -1.512 RESID 47 (R): CB 31.618 31.618 29.920 1.698 RESID 48 (L): N 117.031 117.031 112.095 4.936 RESID 48 (L): HA 4.694 4.694 4.926 -0.232 RESID 48 (L): C 176.491 176.491 174.367 2.124 RESID 48 (L): CA 56.051 56.051 53.700 2.351 RESID 48 (L): CB 43.263 43.263 42.734 0.529 RESID 49 (I): N 118.516 118.516 119.443 -0.927 RESID 49 (I): HA 4.694 4.694 4.700 -0.006 RESID 49 (I): C 176.092 176.092 173.660 2.432 RESID 49 (I): CA 59.214 59.214 60.468 -1.254 RESID 49 (I): CB 41.469 41.469 42.385 -0.916 RESID 50 (E): N 127.173 127.173 124.176 2.997 RESID 50 (E): HA 4.498 4.498 4.727 -0.229 RESID 50 (E): C 175.116 175.116 175.788 -0.672 RESID 50 (E): CA 56.169 56.169 54.965 1.204 RESID 50 (E): CB 34.051 34.051 32.896 1.155 RESID 50 (E): H 9.208 9.208 8.424 0.784 RESID 51 (D): N 129.393 129.393 124.974 4.419 RESID 51 (D): HA 4.294 4.294 4.368 -0.074 RESID 51 (D): C 175.986 175.986 176.377 -0.391 RESID 51 (D): CA 55.480 55.480 54.489 0.991 RESID 51 (D): CB 39.612 39.612 40.482 -0.870 RESID 51 (D): H 9.539 9.539 8.761 0.778 RESID 52 (G): N 102.951 102.951 104.422 -1.471 RESID 52 (G): C 172.377 172.377 173.619 -1.242 RESID 52 (G): CA 45.800 45.800 45.172 0.627 RESID 52 (G): H 8.255 8.255 8.556 -0.301 RESID 53 (E): N 119.826 119.826 116.733 3.093 RESID 53 (E): HA 4.791 4.791 4.650 0.141 RESID 53 (E): C 174.634 174.634 176.548 -1.914 RESID 53 (E): CA 53.522 53.522 54.755 -1.233 RESID 53 (E): CB 33.433 33.433 31.946 1.487 RESID 53 (E): H 7.542 7.542 7.813 -0.271 RESID 54 (V): N 122.950 122.950 116.273 6.677 RESID 54 (V): HA 3.827 3.827 3.964 -0.137 RESID 54 (V): C 177.173 177.173 176.447 0.726 RESID 54 (V): CA 64.435 64.435 64.347 0.088 RESID 54 (V): CB 31.344 31.344 32.657 -1.313 RESID 55 (K): N 101.377 101.377 115.830 -14.453 RESID 55 (K): HA 4.108 4.108 4.387 -0.279 RESID 55 (K): C 173.830 173.830 173.779 0.051 RESID 55 (K): CA 55.180 55.180 55.884 -0.704 RESID 55 (K): CB 33.343 33.343 33.532 -0.189 RESID 55 (K): H 8.510 8.510 7.745 0.765 RESID 56 (P): HA 4.061 4.061 4.345 -0.284 RESID 56 (P): C 176.656 176.656 177.330 -0.674 RESID 56 (P): CA 64.652 64.652 63.422 1.230 RESID 56 (P): CB 31.622 31.622 32.025 -0.403 RESID 57 (H): N 113.983 113.983 116.471 -2.488 RESID 57 (H): HA 4.136 4.136 4.106 0.030 RESID 57 (H): C 174.364 174.364 175.038 -0.674 RESID 57 (H): CA 58.321 58.321 58.113 0.208 RESID 57 (H): CB 27.884 27.884 28.156 -0.272 RESID 57 (H): H 8.291 8.291 8.562 -0.271 RESID 58 (V): N 122.302 122.302 122.811 -0.509 RESID 58 (V): HA 4.132 4.132 4.069 0.063 RESID 58 (V): C 175.351 175.351 175.261 0.090 RESID 58 (V): CA 63.383 63.383 63.536 -0.153 RESID 58 (V): CB 31.882 31.882 31.832 0.050 RESID 59 (N): N 126.310 126.310 128.346 -2.036 RESID 59 (N): HA 5.190 5.190 4.728 0.462 RESID 59 (N): C 173.588 173.588 174.014 -0.426 RESID 59 (N): CA 51.879 51.879 53.072 -1.193 RESID 59 (N): CB 40.784 40.784 38.857 1.927 RESID 60 (V): N 124.311 124.311 119.283 5.028 RESID 60 (V): HA 5.247 5.247 4.825 0.422 RESID 60 (V): C 174.893 174.893 174.737 0.156 RESID 60 (V): CA 60.701 60.701 60.884 -0.183 RESID 60 (V): CB 33.570 33.570 33.597 -0.027 RESID 61 (L): N 126.125 126.125 123.903 2.222 RESID 61 (L): HA 5.247 5.247 5.094 0.153 RESID 61 (L): C 175.868 175.868 175.984 -0.116 RESID 61 (L): CA 52.906 52.906 54.072 -1.165 RESID 61 (L): CB 44.458 44.458 46.881 -2.423 RESID 62 (K): N 121.151 121.151 120.279 0.872 RESID 62 (K): HA 4.877 4.877 4.665 0.212 RESID 62 (K): C 176.139 176.139 176.105 0.034 RESID 62 (K): CA 54.719 54.719 56.306 -1.587 RESID 62 (K): CB 34.653 34.653 33.578 1.075 RESID 62 (K): H 9.120 9.120 8.544 0.576 RESID 63 (N): N 128.748 128.748 127.500 1.248 RESID 63 (N): HA 4.494 4.494 4.394 0.100 RESID 63 (N): C 175.492 175.492 175.764 -0.272 RESID 63 (N): CA 54.501 54.501 54.389 0.112 RESID 63 (N): CB 37.234 37.234 37.865 -0.631 RESID 64 (G): N 101.502 101.502 103.211 -1.709 RESID 64 (G): C 173.106 173.106 173.783 -0.677 RESID 64 (G): CA 45.764 45.764 45.179 0.585 RESID 64 (G): H 8.052 8.052 8.820 -0.768 RESID 65 (R): N 121.729 121.729 122.656 -0.927 RESID 65 (R): HA 4.689 4.689 4.351 0.338 RESID 65 (R): C 175.328 175.328 175.297 0.031 RESID 65 (R): CA 54.211 54.211 55.604 -1.393 RESID 65 (R): CB 32.167 32.167 31.249 0.918 RESID 66 (E): N 127.198 127.198 128.103 -0.905 RESID 66 (E): HA 4.409 4.409 4.420 -0.011 RESID 66 (E): C 179.312 179.312 177.762 1.550 RESID 66 (E): CA 57.945 57.945 56.155 1.790 RESID 66 (E): CB 29.977 29.977 29.945 0.032 RESID 66 (E): H 9.505 9.505 8.823 0.682 RESID 67 (V): N 117.696 117.696 124.627 -6.931 RESID 67 (V): HA 4.095 4.095 3.999 0.096 RESID 67 (V): C 179.019 179.019 176.327 2.692 RESID 67 (V): CA 65.160 65.160 63.659 1.501 RESID 67 (V): CB 31.047 31.047 31.357 -0.310 RESID 68 (V): N 121.124 121.124 113.303 7.821 RESID 68 (V): HA 4.014 4.014 3.720 0.294 RESID 68 (V): C 176.104 176.104 176.668 -0.564 RESID 68 (V): CA 64.067 64.067 64.147 -0.080 RESID 68 (V): CB 30.867 30.867 31.575 -0.708 RESID 69 (H): N 117.992 117.992 117.738 0.254 RESID 69 (H): HA 4.897 4.897 4.594 0.303 RESID 69 (H): C 175.034 175.034 175.510 -0.476 RESID 69 (H): CA 55.734 55.734 57.873 -2.139 RESID 69 (H): CB 30.639 30.639 30.774 -0.135 RESID 69 (H): H 7.347 7.347 7.754 -0.407 RESID 70 (L): N 123.360 123.360 118.076 5.284 RESID 70 (L): HA 4.742 4.742 4.860 -0.118 RESID 70 (L): C 175.116 175.116 176.195 -1.079 RESID 70 (L): CA 53.631 53.631 52.821 0.810 RESID 70 (L): CB 39.893 39.893 42.708 -2.815 RESID 71 (D): N 120.898 120.898 121.559 -0.661 RESID 71 (D): HA 5.231 5.231 4.562 0.669 RESID 71 (D): C 176.809 176.809 175.822 0.987 RESID 71 (D): CA 53.051 53.051 55.668 -2.617 RESID 71 (D): CB 42.738 42.738 40.941 1.797 RESID 71 (D): H 7.776 7.776 8.374 -0.598 RESID 72 (G): N 107.726 107.726 110.442 -2.716 RESID 72 (G): C 178.008 178.008 175.339 2.669 RESID 72 (G): CA 46.547 46.547 46.138 0.409 RESID 72 (G): H 8.044 8.044 8.394 -0.350 RESID 73 (M): N 126.964 126.964 118.386 8.578 RESID 73 (M): HA 3.943 3.943 4.453 -0.510 RESID 73 (M): C 176.538 176.538 175.398 1.140 RESID 73 (M): CA 57.148 57.148 57.294 -0.146 RESID 73 (M): CB 33.100 33.100 33.108 -0.009 RESID 73 (M): H 9.771 9.771 7.775 1.996 RESID 74 (A): N 118.820 118.820 117.037 1.783 RESID 74 (A): HA 4.433 4.433 4.582 -0.149 RESID 74 (A): C 176.198 176.198 176.636 -0.438 RESID 74 (A): CA 51.906 51.906 52.217 -0.311 RESID 74 (A): CB 18.429 18.429 19.211 -0.782 RESID 74 (A): H 7.615 7.615 7.889 -0.274 RESID 75 (T): N 116.102 116.102 116.895 -0.793 RESID 75 (T): HA 3.924 3.924 4.266 -0.342 RESID 75 (T): C 172.789 172.789 175.213 -2.424 RESID 75 (T): CA 65.591 65.591 63.564 2.027 RESID 75 (T): CB 69.653 69.653 69.336 0.317 RESID 76 (A): N 100.620 100.620 121.645 -21.025 RESID 76 (A): HA 4.230 4.230 4.421 -0.191 RESID 76 (A): C 176.221 176.221 176.033 0.188 RESID 76 (A): CA 52.133 52.133 51.841 0.292 RESID 76 (A): CB 19.946 19.946 19.452 0.494 RESID 76 (A): H 8.659 8.659 8.036 0.623 RESID 77 (L): N 120.277 120.277 121.534 -1.257 RESID 77 (L): HA 4.624 4.624 4.317 0.307 RESID 77 (L): C 173.435 173.435 175.966 -2.531 RESID 77 (L): CA 53.403 53.403 55.558 -2.155 RESID 77 (L): CB 46.685 46.685 42.645 4.040 RESID 78 (D): N 120.357 120.357 119.995 0.362 RESID 78 (D): HA 5.043 5.043 4.733 0.310 RESID 78 (D): C 174.634 174.634 174.416 0.218 RESID 78 (D): CA 52.979 52.979 52.623 0.355 RESID 78 (D): CB 45.522 45.522 43.610 1.912 RESID 78 (D): H 8.944 8.944 8.014 0.930 RESID 79 (D): N 116.839 116.839 121.466 -4.627 RESID 79 (D): HA 4.323 4.323 4.356 -0.033 RESID 79 (D): C 177.655 177.655 177.821 -0.166 RESID 79 (D): CA 56.459 56.459 55.712 0.746 RESID 79 (D): CB 42.309 42.309 41.170 1.139 RESID 79 (D): H 8.285 8.285 8.618 -0.333 RESID 80 (G): N 115.504 115.504 113.409 2.095 RESID 80 (G): C 174.893 174.893 174.347 0.546 RESID 80 (G): CA 45.111 45.111 45.178 -0.067 RESID 80 (G): H 9.336 9.336 8.882 0.454 RESID 81 (D): N 122.009 122.009 120.403 1.606 RESID 81 (D): HA 4.840 4.840 4.774 0.066 RESID 81 (D): C 174.082 174.082 174.389 -0.307 RESID 81 (D): CA 55.734 55.734 53.988 1.746 RESID 81 (D): CB 42.288 42.288 43.014 -0.726 RESID 81 (D): H 8.211 8.211 7.679 0.532 RESID 82 (A): N 119.417 119.417 125.251 -5.834 RESID 82 (A): HA 5.756 5.756 5.116 0.640 RESID 82 (A): C 177.890 177.890 176.441 1.449 RESID 82 (A): CA 49.353 49.353 50.578 -1.225 RESID 82 (A): CB 20.604 20.604 20.921 -0.317 RESID 82 (A): H 8.381 8.381 8.515 -0.134 RESID 83 (V): N 127.546 127.546 124.985 2.561 RESID 83 (V): HA 5.182 5.182 4.364 0.818 RESID 83 (V): C 174.987 174.987 175.478 -0.491 RESID 83 (V): CA 60.084 60.084 61.070 -0.986 RESID 83 (V): CB 33.574 33.574 32.548 1.026 RESID 84 (S): N 121.871 121.871 121.486 0.385 RESID 84 (S): HA 5.373 5.373 5.204 0.169 RESID 84 (S): C 173.165 173.165 173.146 0.019 RESID 84 (S): CA 56.967 56.967 57.127 -0.160 RESID 84 (S): CB 65.083 65.083 65.944 -0.861 RESID 84 (S): H 8.877 8.877 7.950 0.927 RESID 85 (V): N 122.351 122.351 115.557 6.794 RESID 85 (V): HA 4.844 4.844 4.990 -0.146 RESID 85 (V): C 173.953 173.953 173.477 0.476 RESID 85 (V): CA 61.897 61.897 60.421 1.476 RESID 85 (V): CB 33.433 33.433 35.399 -1.966 RESID 86 (F): N 124.445 124.445 119.983 4.462 RESID 86 (F): HA 5.227 5.227 5.119 0.108 RESID 86 (F): C 173.500 173.500 173.561 -0.061 RESID 86 (F): CA 54.164 54.164 54.884 -0.720 RESID 86 (F): CB 40.707 40.707 42.215 -1.508 RESID 86 (F): H 9.174 9.174 8.475 0.699 RESID 87 (P): HA 4.424 4.424 3.477 0.947 RESID 87 (P): CA 61.528 61.528 61.075 0.453 RESID 87 (P): CB 29.027 29.027 30.759 -1.732 RESID 88 (P): HA 4.533 4.533 4.501 0.032 RESID 88 (P): C 177.397 177.397 176.955 0.442 RESID 88 (P): CA 62.767 62.767 62.851 -0.084 RESID 88 (P): CB 32.024 32.024 31.801 0.223 RESID 89 (V): N 122.083 122.083 118.416 3.667 RESID 89 (V): HA 4.002 4.002 4.170 -0.168 RESID 89 (V): C 176.198 176.198 175.537 0.661 RESID 89 (V): CA 62.544 62.544 62.666 -0.122 RESID 89 (V): CB 32.544 32.544 32.128 0.416 RESID 90 (A): N 127.234 127.234 121.952 5.282 RESID 90 (A): HA 4.331 4.331 4.422 -0.091 RESID 90 (A): C 177.878 177.878 176.810 1.068 RESID 90 (A): CA 52.508 52.508 52.075 0.433 RESID 90 (A): CB 19.263 19.263 19.875 -0.612 RESID 90 (A): H 8.332 8.332 7.362 0.970 RESID 91 (G): N 109.104 109.104 109.086 0.018 RESID 91 (G): C 173.694 173.694 174.407 -0.713 RESID 91 (G): CA 45.220 45.220 45.480 -0.260 RESID 91 (G): H 8.267 8.267 8.441 -0.174 N HA C CA CB H RESID -10 (R): -1.840 -0.098 0.169 1.497 0.392 ----- RESID -9 (D): 3.263 0.111 -0.846 -1.520 0.190 0.266 RESID -8 (Y): 4.837 0.393 0.998 -2.277 1.756 -0.282 RESID -7 (K): 3.225 -0.334 0.225 1.162 -1.220 0.547 RESID -6 (D): -0.928 ----- ----- ----- ----- -0.484 RESID -3 (D): ----- -0.490 -0.067 1.944 -2.080 ----- RESID -2 (K): -0.450 0.164 0.246 -0.907 0.748 -0.430 RESID -1 (G): 4.356 ----- 0.676 -0.653 ----- -0.377 RESID 0 (V): -0.157 0.492 -0.091 0.649 1.231 0.978 RESID 1 (M): -2.022 -0.412 -1.933 0.616 -0.647 0.413 RESID 2 (E): 1.069 -0.392 -0.339 1.187 -0.515 0.493 RESID 3 (L): 0.925 -0.116 0.012 -0.517 0.386 ----- RESID 4 (E): -0.156 -0.415 -1.475 -0.425 0.867 -0.279 RESID 5 (L): 0.499 0.403 -1.209 -0.933 0.724 ----- RESID 6 (R): -2.570 0.429 -0.050 -0.151 1.999 ----- RESID 7 (F): -3.785 0.587 0.859 0.314 1.499 0.530 RESID 8 (F): -2.895 -0.130 -1.589 0.447 2.291 -1.031 RESID 9 (A): ----- 0.047 ----- -1.183 0.315 ----- RESID 10 (T): ----- -0.130 -0.001 -0.597 -0.014 ----- RESID 11 (F): -1.261 0.361 -0.078 -2.000 -0.929 -0.455 RESID 12 (R): 1.513 -0.364 0.436 -0.884 -1.027 ----- RESID 13 (E): 0.011 -0.268 -0.566 0.247 0.579 -0.575 RESID 14 (V): -2.842 -0.132 0.098 0.226 0.762 ----- RESID 15 (V): 1.463 -0.259 0.117 1.713 0.853 ----- RESID 16 (G): -0.715 ----- -0.160 -0.445 ----- 0.394 RESID 17 (Q): -0.417 0.034 -0.519 -0.040 2.506 ----- RESID 18 (K): -0.152 -0.515 0.352 2.209 -0.373 -0.182 RESID 19 (S): -3.451 0.706 0.159 -0.834 -0.652 -0.130 RESID 20 (I): 3.287 -0.036 0.095 0.704 0.355 ----- RESID 21 (Y): 2.400 -0.112 0.209 0.670 -0.530 0.208 RESID 22 (W): -1.412 0.322 -0.482 -1.865 2.799 0.164 RESID 23 (R): -2.844 0.480 0.259 0.386 0.269 ----- RESID 24 (V): -2.693 0.051 -0.191 -0.426 0.467 ----- RESID 25 (D): 3.299 0.206 0.410 0.954 0.164 0.094 RESID 26 (D): -0.128 -0.088 -1.232 -0.360 -1.114 -0.346 RESID 27 (D): -3.154 0.228 0.854 -2.412 -1.412 0.137 RESID 28 (A): 3.837 0.090 0.044 0.660 -0.099 0.245 RESID 29 (T): -4.005 0.208 1.514 -1.008 2.054 ----- RESID 30 (V): -1.452 -0.190 -0.398 1.442 0.617 ----- RESID 31 (G): 1.182 ----- 0.315 1.488 ----- 0.944 RESID 32 (D): -2.160 0.008 0.995 0.485 0.558 -0.436 RESID 33 (V): 1.683 -0.036 0.009 -0.022 -0.118 ----- RESID 34 (L): 1.694 -0.145 0.248 0.454 0.153 ----- RESID 35 (R): 0.093 -0.224 1.703 1.740 1.463 ----- RESID 36 (S): 0.942 -0.027 0.773 0.781 -0.472 0.659 RESID 37 (L): 1.895 -0.006 0.020 0.808 1.411 ----- RESID 38 (E): -2.003 -0.574 -1.080 2.248 0.856 -0.038 RESID 39 (A): -4.329 0.072 -0.710 -1.070 0.374 -0.390 RESID 40 (E): -0.067 -0.070 -0.829 -0.323 0.322 0.034 RESID 41 (Y): -3.075 0.133 -1.168 -1.451 0.504 -0.454 RESID 42 (D): -0.370 0.005 1.189 -0.634 -0.666 0.076 RESID 43 (G): -1.747 ----- -0.529 0.345 ----- 0.403 RESID 44 (L): -3.574 -0.055 0.676 0.873 -0.659 ----- RESID 45 (A): 1.759 -0.263 1.275 1.175 -0.544 0.137 RESID 46 (G): -1.278 ----- -1.293 -0.424 ----- -0.168 RESID 47 (R): -4.101 0.166 -0.449 -1.512 1.698 ----- RESID 48 (L): 4.936 -0.232 2.124 2.351 0.529 ----- RESID 49 (I): -0.927 -0.006 2.432 -1.254 -0.916 ----- RESID 50 (E): 2.997 -0.229 -0.672 1.204 1.155 0.784 RESID 51 (D): 4.419 -0.074 -0.391 0.991 -0.870 0.778 RESID 52 (G): -1.471 ----- -1.242 0.627 ----- -0.301 RESID 53 (E): 3.093 0.141 -1.914 -1.233 1.487 -0.271 RESID 54 (V): 6.677 -0.137 0.726 0.088 -1.313 ----- RESID 55 (K): -14.453 -0.279 0.051 -0.704 -0.189 0.765 RESID 56 (P): ----- -0.284 -0.674 1.230 -0.403 ----- RESID 57 (H): -2.488 0.030 -0.674 0.208 -0.272 -0.271 RESID 58 (V): -0.509 0.063 0.090 -0.153 0.050 ----- RESID 59 (N): -2.036 0.462 -0.426 -1.193 1.927 ----- RESID 60 (V): 5.028 0.422 0.156 -0.183 -0.027 ----- RESID 61 (L): 2.222 0.153 -0.116 -1.165 -2.423 ----- RESID 62 (K): 0.872 0.212 0.034 -1.587 1.075 0.576 RESID 63 (N): 1.248 0.100 -0.272 0.112 -0.631 ----- RESID 64 (G): -1.709 ----- -0.677 0.585 ----- -0.768 RESID 65 (R): -0.927 0.338 0.031 -1.393 0.918 ----- RESID 66 (E): -0.905 -0.011 1.550 1.790 0.032 0.682 RESID 67 (V): -6.931 0.096 2.692 1.501 -0.310 ----- RESID 68 (V): 7.821 0.294 -0.564 -0.080 -0.708 ----- RESID 69 (H): 0.254 0.303 -0.476 -2.139 -0.135 -0.407 RESID 70 (L): 5.284 -0.118 -1.079 0.810 -2.815 ----- RESID 71 (D): -0.661 0.669 0.987 -2.617 1.797 -0.598 RESID 72 (G): -2.716 ----- 2.669 0.409 ----- -0.350 RESID 73 (M): 8.578 -0.510 1.140 -0.146 -0.009 1.996 RESID 74 (A): 1.783 -0.149 -0.438 -0.311 -0.782 -0.274 RESID 75 (T): -0.793 -0.342 -2.424 2.027 0.317 ----- RESID 76 (A): -21.025 -0.191 0.188 0.292 0.494 0.623 RESID 77 (L): -1.257 0.307 -2.531 -2.155 4.040 ----- RESID 78 (D): 0.362 0.310 0.218 0.355 1.912 0.930 RESID 79 (D): -4.627 -0.033 -0.166 0.746 1.139 -0.333 RESID 80 (G): 2.095 ----- 0.546 -0.067 ----- 0.454 RESID 81 (D): 1.606 0.066 -0.307 1.746 -0.726 0.532 RESID 82 (A): -5.834 0.640 1.449 -1.225 -0.317 -0.134 RESID 83 (V): 2.561 0.818 -0.491 -0.986 1.026 ----- RESID 84 (S): 0.385 0.169 0.019 -0.160 -0.861 0.927 RESID 85 (V): 6.794 -0.146 0.476 1.476 -1.966 ----- RESID 86 (F): 4.462 0.108 -0.061 -0.720 -1.508 0.699 RESID 87 (P): ----- 0.947 ----- 0.453 -1.732 ----- RESID 88 (P): ----- 0.032 0.442 -0.084 0.223 ----- RESID 89 (V): 3.667 -0.168 0.661 -0.122 0.416 ----- RESID 90 (A): 5.282 -0.091 1.068 0.433 -0.612 0.970 RESID 91 (G): 0.018 ----- -0.713 -0.260 ----- -0.174 DATA CS_STAT_INFO N RMS: 4.012 ppm Count: 94 Average Difference: 0.060 +/- 4.033 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 110 Average Difference: -0.084 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 98 Average Difference: -0.004 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 100 Average Difference: -0.018 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 89 Average Difference: -0.192 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.831 ppm Count: 94 Average Difference: -0.429 +/- 0.715 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 173.257 0.907 RESID -11 (G): CA 45.228 45.228 44.608 0.620 RESID -10 (R): N 120.532 120.532 119.654 0.878 RESID -10 (R): HA 4.299 4.299 3.849 0.450 RESID -10 (R): C 175.927 175.927 174.092 1.835 RESID -10 (R): CA 56.069 56.069 56.722 -0.653 RESID -10 (R): CB 30.844 30.844 29.038 1.806 RESID -9 (D): N 121.418 121.418 115.604 5.814 RESID -9 (D): HA 4.572 4.572 4.607 -0.035 RESID -9 (D): C 175.763 175.763 175.970 -0.207 RESID -9 (D): CA 54.247 54.247 54.421 -0.174 RESID -9 (D): CB 41.136 41.136 40.962 0.174 RESID -9 (D): H 8.390 8.390 7.742 0.648 RESID -8 (Y): N 120.455 120.455 121.292 -0.837 RESID -8 (Y): HA 4.510 4.510 4.593 -0.083 RESID -8 (Y): C 175.528 175.528 175.365 0.163 RESID -8 (Y): CA 57.982 57.982 58.067 -0.085 RESID -8 (Y): CB 38.757 38.757 38.651 0.106 RESID -8 (Y): H 8.019 8.019 8.494 -0.475 RESID -7 (K): N 123.104 123.104 119.390 3.714 RESID -7 (K): HA 4.266 4.266 4.697 -0.431 RESID -7 (K): C 176.021 176.021 175.003 1.018 RESID -7 (K): CA 56.096 56.096 54.972 1.124 RESID -7 (K): CB 33.332 33.332 34.786 -1.454 RESID -7 (K): H 8.163 8.163 7.749 0.414 RESID -6 (D): N 121.396 121.396 118.947 2.449 RESID -6 (D): H 8.237 8.237 8.291 -0.054 RESID -3 (D): HA 4.237 4.237 4.736 -0.499 RESID -3 (D): C 176.256 176.256 175.725 0.531 RESID -3 (D): CA 54.309 54.309 54.250 0.059 RESID -3 (D): CB 41.158 41.158 42.972 -1.814 RESID -2 (K): N 121.971 121.971 122.717 -0.746 RESID -2 (K): HA 4.278 4.278 4.176 0.102 RESID -2 (K): C 177.138 177.138 177.231 -0.093 RESID -2 (K): CA 56.568 56.568 57.426 -0.858 RESID -2 (K): CB 33.057 33.057 32.511 0.546 RESID -2 (K): H 8.011 8.011 8.517 -0.506 RESID -1 (G): N 111.332 111.332 109.641 1.691 RESID -1 (G): C 174.094 174.094 173.193 0.901 RESID -1 (G): CA 45.474 45.474 45.546 -0.072 RESID -1 (G): H 8.542 8.542 8.576 -0.034 RESID 0 (V): N 110.402 110.402 110.546 -0.144 RESID 0 (V): HA 5.138 5.138 5.031 0.107 RESID 0 (V): C 173.353 173.353 173.961 -0.608 RESID 0 (V): CA 60.193 60.193 59.752 0.441 RESID 0 (V): CB 72.951 72.951 71.724 1.227 RESID 0 (V): H 8.331 8.331 7.555 0.776 RESID 1 (M): N 118.897 118.897 119.497 -0.600 RESID 1 (M): HA 4.813 4.813 5.262 -0.449 RESID 1 (M): C 172.295 172.295 174.665 -2.370 RESID 1 (M): CA 54.284 54.284 54.444 -0.160 RESID 1 (M): CB 35.591 35.591 35.303 0.288 RESID 1 (M): H 9.373 9.373 9.146 0.227 RESID 2 (E): N 122.636 122.636 126.677 -4.041 RESID 2 (E): HA 5.256 5.256 4.967 0.289 RESID 2 (E): C 174.822 174.822 175.052 -0.230 RESID 2 (E): CA 55.480 55.480 55.524 -0.044 RESID 2 (E): CB 32.756 32.756 31.474 1.282 RESID 2 (E): H 9.237 9.237 8.814 0.423 RESID 3 (L): N 125.615 125.615 126.763 -1.148 RESID 3 (L): HA 5.114 5.114 5.141 -0.027 RESID 3 (L): C 175.434 175.434 175.339 0.095 RESID 3 (L): CA 52.689 52.689 53.204 -0.515 RESID 3 (L): CB 46.507 46.507 45.253 1.254 RESID 4 (E): N 122.713 122.713 124.035 -1.322 RESID 4 (E): HA 4.459 4.459 4.514 -0.055 RESID 4 (E): C 173.953 173.953 175.476 -1.523 RESID 4 (E): CA 54.465 54.465 54.706 -0.241 RESID 4 (E): CB 31.480 31.480 29.434 2.046 RESID 4 (E): H 8.428 8.428 8.766 -0.338 RESID 5 (L): N 128.582 128.582 128.743 -0.161 RESID 5 (L): HA 5.000 5.000 4.656 0.344 RESID 5 (L): C 174.869 174.869 176.202 -1.333 RESID 5 (L): CA 52.387 52.387 53.416 -1.028 RESID 5 (L): CB 42.675 42.675 41.558 1.117 RESID 6 (R): N 120.502 120.502 123.242 -2.740 RESID 6 (R): HA 4.909 4.909 4.456 0.453 RESID 6 (R): C 174.094 174.094 174.184 -0.090 RESID 6 (R): CA 53.958 53.958 54.341 -0.383 RESID 6 (R): CB 33.054 33.054 30.935 2.119 RESID 7 (F): N 118.205 118.205 122.149 -3.944 RESID 7 (F): HA 4.931 4.931 4.549 0.382 RESID 7 (F): C 175.175 175.175 174.548 0.627 RESID 7 (F): CA 57.185 57.185 56.894 0.291 RESID 7 (F): CB 42.438 42.438 40.777 1.661 RESID 7 (F): H 8.097 8.097 7.518 0.579 RESID 8 (F): N 117.421 117.421 120.039 -2.618 RESID 8 (F): HA 4.515 4.515 4.696 -0.181 RESID 8 (F): C 174.270 174.270 175.524 -1.254 RESID 8 (F): CA 57.211 57.211 56.730 0.480 RESID 8 (F): CB 43.500 43.500 41.837 1.663 RESID 8 (F): H 6.785 6.785 7.881 -1.096 RESID 9 (A): HA 4.049 4.049 3.899 0.150 RESID 9 (A): CA 53.403 53.403 54.257 -0.854 RESID 9 (A): CB 17.855 17.855 17.637 0.218 RESID 10 (T): HA 4.049 4.049 4.174 -0.125 RESID 10 (T): C 176.821 176.821 176.511 0.310 RESID 10 (T): CA 65.403 65.403 66.928 -1.525 RESID 10 (T): CB 68.798 68.798 68.753 0.045 RESID 11 (F): N 116.872 116.872 118.421 -1.549 RESID 11 (F): HA 4.681 4.681 4.351 0.330 RESID 11 (F): C 177.350 177.350 177.431 -0.081 RESID 11 (F): CA 56.351 56.351 58.513 -2.162 RESID 11 (F): CB 36.644 36.644 37.571 -0.927 RESID 11 (F): H 7.454 7.454 7.964 -0.510 RESID 12 (R): N 121.435 121.435 120.668 0.767 RESID 12 (R): HA 3.647 3.647 4.183 -0.536 RESID 12 (R): C 178.114 178.114 177.794 0.320 RESID 12 (R): CA 58.634 58.634 59.048 -0.414 RESID 12 (R): CB 29.291 29.291 30.301 -1.010 RESID 13 (E): N 118.241 118.241 118.328 -0.087 RESID 13 (E): HA 3.910 3.910 4.190 -0.280 RESID 13 (E): C 178.360 178.360 178.754 -0.394 RESID 13 (E): CA 58.743 58.743 58.540 0.203 RESID 13 (E): CB 29.027 29.027 28.641 0.386 RESID 13 (E): H 7.312 7.312 7.811 -0.499 RESID 14 (V): N 116.891 116.891 118.949 -2.058 RESID 14 (V): HA 3.666 3.666 3.861 -0.195 RESID 14 (V): C 177.255 177.255 177.482 -0.227 RESID 14 (V): CA 65.337 65.337 65.091 0.246 RESID 14 (V): CB 32.309 32.309 31.695 0.614 RESID 15 (V): N 116.993 116.993 117.391 -0.398 RESID 15 (V): HA 3.241 3.241 3.643 -0.402 RESID 15 (V): C 177.067 177.067 176.841 0.226 RESID 15 (V): CA 64.321 64.321 63.346 0.975 RESID 15 (V): CB 31.958 31.958 31.577 0.381 RESID 16 (G): N 107.110 107.110 107.130 -0.020 RESID 16 (G): C 173.459 173.459 173.870 -0.411 RESID 16 (G): CA 44.966 44.966 45.478 -0.512 RESID 16 (G): H 8.054 8.054 7.746 0.308 RESID 17 (Q): N 114.225 114.225 116.954 -2.729 RESID 17 (Q): HA 4.542 4.542 4.557 -0.015 RESID 17 (Q): C 173.435 173.435 174.630 -1.195 RESID 17 (Q): CA 53.885 53.885 53.568 0.317 RESID 17 (Q): CB 33.085 33.085 31.872 1.213 RESID 18 (K): N 117.725 117.725 120.768 -3.043 RESID 18 (K): HA 3.990 3.990 4.400 -0.410 RESID 18 (K): C 175.880 175.880 175.558 0.322 RESID 18 (K): CA 58.852 58.852 57.043 1.809 RESID 18 (K): CB 32.822 32.822 33.115 -0.293 RESID 18 (K): H 8.398 8.398 8.610 -0.212 RESID 19 (S): N 111.541 111.541 114.629 -3.088 RESID 19 (S): HA 5.658 5.658 4.842 0.816 RESID 19 (S): C 173.294 173.294 173.296 -0.002 RESID 19 (S): CA 56.604 56.604 57.538 -0.933 RESID 19 (S): CB 65.282 65.282 66.179 -0.897 RESID 19 (S): H 7.552 7.552 7.528 0.024 RESID 20 (I): N 119.365 119.365 116.984 2.381 RESID 20 (I): HA 4.531 4.531 4.698 -0.167 RESID 20 (I): C 173.388 173.388 173.211 0.177 RESID 20 (I): CA 59.497 59.497 60.037 -0.540 RESID 20 (I): CB 42.009 42.009 41.894 0.115 RESID 21 (Y): N 121.568 121.568 124.191 -2.623 RESID 21 (Y): HA 5.524 5.524 5.027 0.497 RESID 21 (Y): C 175.927 175.927 175.909 0.018 RESID 21 (Y): CA 57.257 57.257 57.891 -0.634 RESID 21 (Y): CB 39.701 39.701 38.304 1.397 RESID 21 (Y): H 8.568 8.568 8.673 -0.105 RESID 22 (W): N 125.691 125.691 126.651 -0.960 RESID 22 (W): HA 5.251 5.251 4.952 0.299 RESID 22 (W): C 174.787 174.787 175.487 -0.700 RESID 22 (W): CA 54.465 54.465 56.286 -1.821 RESID 22 (W): CB 35.215 35.215 32.222 2.993 RESID 22 (W): H 9.178 9.178 8.978 0.200 RESID 23 (R): N 123.824 123.824 122.071 1.753 RESID 23 (R): HA 5.406 5.406 5.219 0.187 RESID 23 (R): C 175.927 175.927 174.799 1.128 RESID 23 (R): CA 55.263 55.263 55.937 -0.674 RESID 23 (R): CB 30.830 30.830 32.144 -1.314 RESID 24 (V): N 118.260 118.260 121.298 -3.038 RESID 24 (V): HA 4.718 4.718 4.594 0.124 RESID 24 (V): C 174.411 174.411 174.466 -0.055 RESID 24 (V): CA 58.453 58.453 58.915 -0.462 RESID 24 (V): CB 36.137 36.137 34.496 1.641 RESID 25 (D): N 121.307 121.307 118.402 2.905 RESID 25 (D): HA 4.714 4.714 4.884 -0.170 RESID 25 (D): C 176.915 176.915 177.771 -0.856 RESID 25 (D): CA 55.263 55.263 54.246 1.017 RESID 25 (D): CB 41.924 41.924 42.508 -0.584 RESID 25 (D): H 8.344 8.344 8.132 0.212 RESID 26 (D): N 118.495 118.495 120.830 -2.335 RESID 26 (D): HA 4.380 4.380 4.471 -0.091 RESID 26 (D): C 175.281 175.281 176.398 -1.117 RESID 26 (D): CA 55.516 55.516 56.016 -0.500 RESID 26 (D): CB 40.022 40.022 40.509 -0.487 RESID 26 (D): H 8.051 8.051 8.583 -0.532 RESID 27 (D): N 116.103 116.103 120.293 -4.190 RESID 27 (D): HA 4.742 4.742 4.632 0.110 RESID 27 (D): C 176.915 176.915 175.812 1.103 RESID 27 (D): CA 52.362 52.362 55.198 -2.836 RESID 27 (D): CB 40.072 40.072 41.176 -1.104 RESID 27 (D): H 7.938 7.938 7.776 0.162 RESID 28 (A): N 124.052 124.052 122.703 1.349 RESID 28 (A): HA 4.417 4.417 4.404 0.013 RESID 28 (A): C 177.373 177.373 176.700 0.673 RESID 28 (A): CA 53.403 53.403 52.561 0.842 RESID 28 (A): CB 19.372 19.372 19.509 -0.137 RESID 28 (A): H 7.744 7.744 7.560 0.184 RESID 29 (T): N 110.406 110.406 114.301 -3.895 RESID 29 (T): HA 4.930 4.930 4.585 0.345 RESID 29 (T): C 177.067 177.067 175.912 1.155 RESID 29 (T): CA 59.178 59.178 59.397 -0.219 RESID 29 (T): CB 73.462 73.462 70.813 2.649 RESID 30 (V): N 119.256 119.256 120.891 -1.635 RESID 30 (V): HA 3.444 3.444 3.775 -0.331 RESID 30 (V): C 177.185 177.185 176.905 0.280 RESID 30 (V): CA 67.625 67.625 65.200 2.425 RESID 30 (V): CB 32.074 32.074 31.793 0.281 RESID 31 (G): N 107.468 107.468 105.875 1.593 RESID 31 (G): C 175.422 175.422 175.370 0.052 RESID 31 (G): CA 48.664 48.664 47.016 1.648 RESID 31 (G): H 9.272 9.272 7.932 1.340 RESID 32 (D): N 120.430 120.430 122.361 -1.931 RESID 32 (D): HA 4.413 4.413 4.464 -0.051 RESID 32 (D): C 179.301 179.301 178.175 1.126 RESID 32 (D): CA 57.692 57.692 56.863 0.829 RESID 32 (D): CB 41.204 41.204 40.893 0.311 RESID 32 (D): H 7.459 7.459 7.536 -0.077 RESID 33 (V): N 121.415 121.415 119.957 1.458 RESID 33 (V): HA 3.774 3.774 3.644 0.130 RESID 33 (V): C 178.067 178.067 178.027 0.040 RESID 33 (V): CA 66.792 66.792 66.267 0.525 RESID 33 (V): CB 31.618 31.618 31.886 -0.268 RESID 34 (L): N 118.789 118.789 116.715 2.074 RESID 34 (L): HA 3.990 3.990 4.002 -0.012 RESID 34 (L): C 178.878 178.878 178.624 0.254 RESID 34 (L): CA 58.381 58.381 57.888 0.493 RESID 34 (L): CB 40.896 40.896 40.660 0.236 RESID 35 (R): N 118.530 118.530 120.442 -1.912 RESID 35 (R): HA 3.863 3.863 3.962 -0.099 RESID 35 (R): C 180.276 180.276 178.588 1.688 RESID 35 (R): CA 60.258 60.258 58.441 1.817 RESID 35 (R): CB 30.798 30.798 29.556 1.242 RESID 36 (S): N 117.304 117.304 115.119 2.185 RESID 36 (S): HA 4.392 4.392 4.408 -0.016 RESID 36 (S): C 177.009 177.009 176.561 0.448 RESID 36 (S): CA 62.477 62.477 61.851 0.626 RESID 36 (S): CB 63.051 63.051 63.500 -0.449 RESID 36 (S): H 8.312 8.312 8.080 0.232 RESID 37 (L): N 124.397 124.397 122.448 1.949 RESID 37 (L): HA 4.226 4.226 4.250 -0.024 RESID 37 (L): C 178.642 178.642 178.411 0.231 RESID 37 (L): CA 58.453 58.453 57.781 0.672 RESID 37 (L): CB 42.606 42.606 41.246 1.360 RESID 38 (E): N 116.114 116.114 117.924 -1.810 RESID 38 (E): HA 3.721 3.721 4.296 -0.575 RESID 38 (E): C 176.950 176.950 177.704 -0.754 RESID 38 (E): CA 61.020 61.020 58.640 2.380 RESID 38 (E): CB 29.735 29.735 28.626 1.109 RESID 38 (E): H 7.766 7.766 7.805 -0.039 RESID 39 (A): N 117.203 117.203 120.909 -3.706 RESID 39 (A): HA 4.217 4.217 4.219 -0.002 RESID 39 (A): C 178.901 178.901 178.772 0.129 RESID 39 (A): CA 53.403 53.403 54.144 -0.741 RESID 39 (A): CB 18.828 18.828 18.499 0.329 RESID 39 (A): H 7.402 7.402 7.566 -0.164 RESID 40 (E): N 117.510 117.510 117.390 0.120 RESID 40 (E): HA 4.124 4.124 4.252 -0.128 RESID 40 (E): C 176.386 176.386 177.191 -0.805 RESID 40 (E): CA 57.402 57.402 57.050 0.352 RESID 40 (E): CB 31.003 31.003 30.843 0.160 RESID 40 (E): H 7.897 7.897 7.677 0.220 RESID 41 (Y): N 116.741 116.741 120.523 -3.782 RESID 41 (Y): HA 4.645 4.645 4.461 0.184 RESID 41 (Y): C 175.457 175.457 176.797 -1.340 RESID 41 (Y): CA 56.423 56.423 58.632 -2.209 RESID 41 (Y): CB 38.479 38.479 37.968 0.511 RESID 41 (Y): H 7.835 7.835 8.241 -0.406 RESID 42 (D): N 126.302 126.302 126.863 -0.561 RESID 42 (D): HA 4.417 4.417 4.428 -0.011 RESID 42 (D): C 179.254 179.254 177.919 1.335 RESID 42 (D): CA 57.366 57.366 57.433 -0.067 RESID 42 (D): CB 40.246 40.246 40.877 -0.631 RESID 42 (D): H 8.762 8.762 8.777 -0.015 RESID 43 (G): N 104.595 104.595 106.833 -2.238 RESID 43 (G): C 173.988 173.988 174.603 -0.615 RESID 43 (G): CA 46.163 46.163 45.630 0.533 RESID 43 (G): H 9.069 9.069 8.663 0.406 RESID 44 (L): N 115.649 115.649 119.573 -3.924 RESID 44 (L): HA 4.322 4.322 4.289 0.033 RESID 44 (L): C 176.456 176.456 175.948 0.508 RESID 44 (L): CA 53.890 53.890 53.489 0.401 RESID 44 (L): CB 41.668 41.668 42.495 -0.827 RESID 45 (A): N 124.270 124.270 122.562 1.708 RESID 45 (A): HA 3.929 3.929 4.197 -0.268 RESID 45 (A): C 179.042 179.042 178.117 0.925 RESID 45 (A): CA 54.418 54.418 53.781 0.638 RESID 45 (A): CB 17.958 17.958 18.819 -0.861 RESID 45 (A): H 7.330 7.330 7.226 0.104 RESID 46 (G): N 111.754 111.754 111.635 0.119 RESID 46 (G): C 174.446 174.446 175.229 -0.783 RESID 46 (G): CA 46.018 46.018 46.340 -0.322 RESID 46 (G): H 8.393 8.393 8.629 -0.236 RESID 47 (R): N 116.125 116.125 117.501 -1.376 RESID 47 (R): HA 4.470 4.470 4.643 -0.173 RESID 47 (R): C 175.398 175.398 176.021 -0.623 RESID 47 (R): CA 56.061 56.061 56.589 -0.527 RESID 47 (R): CB 31.618 31.618 31.220 0.398 RESID 48 (L): N 117.031 117.031 114.679 2.352 RESID 48 (L): HA 4.694 4.694 4.899 -0.205 RESID 48 (L): C 176.491 176.491 174.756 1.735 RESID 48 (L): CA 56.051 56.051 54.601 1.450 RESID 48 (L): CB 43.263 43.263 43.358 -0.095 RESID 49 (I): N 118.516 118.516 118.668 -0.152 RESID 49 (I): HA 4.694 4.694 4.700 -0.006 RESID 49 (I): C 176.092 176.092 173.653 2.439 RESID 49 (I): CA 59.214 59.214 60.247 -1.033 RESID 49 (I): CB 41.469 41.469 41.648 -0.179 RESID 50 (E): N 127.173 127.173 125.980 1.193 RESID 50 (E): HA 4.498 4.498 4.654 -0.156 RESID 50 (E): C 175.116 175.116 175.661 -0.545 RESID 50 (E): CA 56.169 56.169 55.205 0.964 RESID 50 (E): CB 34.051 34.051 32.643 1.408 RESID 50 (E): H 9.208 9.208 8.433 0.775 RESID 51 (D): N 129.393 129.393 127.413 1.980 RESID 51 (D): HA 4.294 4.294 4.373 -0.079 RESID 51 (D): C 175.986 175.986 175.865 0.121 RESID 51 (D): CA 55.480 55.480 54.930 0.550 RESID 51 (D): CB 39.612 39.612 40.545 -0.933 RESID 51 (D): H 9.539 9.539 8.970 0.569 RESID 52 (G): N 102.951 102.951 102.491 0.460 RESID 52 (G): C 172.377 172.377 173.993 -1.616 RESID 52 (G): CA 45.800 45.800 45.072 0.728 RESID 52 (G): H 8.255 8.255 8.366 -0.111 RESID 53 (E): N 119.826 119.826 118.712 1.114 RESID 53 (E): HA 4.791 4.791 4.767 0.024 RESID 53 (E): C 174.634 174.634 177.344 -2.710 RESID 53 (E): CA 53.522 53.522 54.734 -1.212 RESID 53 (E): CB 33.433 33.433 31.637 1.796 RESID 53 (E): H 7.542 7.542 7.684 -0.142 RESID 54 (V): N 122.950 122.950 113.666 9.284 RESID 54 (V): HA 3.827 3.827 4.086 -0.259 RESID 54 (V): C 177.173 177.173 176.095 1.078 RESID 54 (V): CA 64.435 64.435 64.449 -0.014 RESID 54 (V): CB 31.344 31.344 32.157 -0.813 RESID 55 (K): N 101.377 101.377 116.310 -14.933 RESID 55 (K): HA 4.108 4.108 4.412 -0.304 RESID 55 (K): C 173.830 173.830 173.772 0.058 RESID 55 (K): CA 55.180 55.180 55.813 -0.633 RESID 55 (K): CB 33.343 33.343 32.982 0.361 RESID 55 (K): H 8.510 8.510 7.636 0.874 RESID 56 (P): HA 4.061 4.061 4.419 -0.358 RESID 56 (P): C 176.656 176.656 176.713 -0.057 RESID 56 (P): CA 64.652 64.652 64.349 0.303 RESID 56 (P): CB 31.622 31.622 31.576 0.046 RESID 57 (H): N 113.983 113.983 113.930 0.053 RESID 57 (H): HA 4.136 4.136 4.059 0.077 RESID 57 (H): C 174.364 174.364 174.998 -0.634 RESID 57 (H): CA 58.321 58.321 57.233 1.088 RESID 57 (H): CB 27.884 27.884 28.456 -0.572 RESID 57 (H): H 8.291 8.291 8.652 -0.361 RESID 58 (V): N 122.302 122.302 121.689 0.613 RESID 58 (V): HA 4.132 4.132 4.058 0.074 RESID 58 (V): C 175.351 175.351 174.634 0.717 RESID 58 (V): CA 63.383 63.383 62.748 0.635 RESID 58 (V): CB 31.882 31.882 32.647 -0.765 RESID 59 (N): N 126.310 126.310 127.923 -1.613 RESID 59 (N): HA 5.190 5.190 4.853 0.337 RESID 59 (N): C 173.588 173.588 173.774 -0.186 RESID 59 (N): CA 51.879 51.879 52.828 -0.949 RESID 59 (N): CB 40.784 40.784 38.986 1.798 RESID 60 (V): N 124.311 124.311 118.794 5.517 RESID 60 (V): HA 5.247 5.247 4.664 0.583 RESID 60 (V): C 174.893 174.893 174.223 0.670 RESID 60 (V): CA 60.701 60.701 60.580 0.121 RESID 60 (V): CB 33.570 33.570 33.889 -0.319 RESID 61 (L): N 126.125 126.125 125.696 0.429 RESID 61 (L): HA 5.247 5.247 5.027 0.220 RESID 61 (L): C 175.868 175.868 176.246 -0.378 RESID 61 (L): CA 52.906 52.906 53.610 -0.704 RESID 61 (L): CB 44.458 44.458 45.559 -1.101 RESID 62 (K): N 121.151 121.151 120.344 0.807 RESID 62 (K): HA 4.877 4.877 4.486 0.391 RESID 62 (K): C 176.139 176.139 175.867 0.272 RESID 62 (K): CA 54.719 54.719 56.237 -1.518 RESID 62 (K): CB 34.653 34.653 33.990 0.663 RESID 62 (K): H 9.120 9.120 8.471 0.649 RESID 63 (N): N 128.748 128.748 127.040 1.708 RESID 63 (N): HA 4.494 4.494 4.429 0.065 RESID 63 (N): C 175.492 175.492 175.403 0.089 RESID 63 (N): CA 54.501 54.501 54.624 -0.123 RESID 63 (N): CB 37.234 37.234 37.464 -0.230 RESID 64 (G): N 101.502 101.502 104.047 -2.545 RESID 64 (G): C 173.106 173.106 173.625 -0.519 RESID 64 (G): CA 45.764 45.764 45.224 0.540 RESID 64 (G): H 8.052 8.052 8.854 -0.802 RESID 65 (R): N 121.729 121.729 122.790 -1.061 RESID 65 (R): HA 4.689 4.689 4.430 0.259 RESID 65 (R): C 175.328 175.328 175.310 0.018 RESID 65 (R): CA 54.211 54.211 54.395 -0.184 RESID 65 (R): CB 32.167 32.167 31.346 0.821 RESID 66 (E): N 127.198 127.198 127.824 -0.626 RESID 66 (E): HA 4.409 4.409 4.462 -0.053 RESID 66 (E): C 179.312 179.312 177.571 1.741 RESID 66 (E): CA 57.945 57.945 56.280 1.665 RESID 66 (E): CB 29.977 29.977 30.111 -0.134 RESID 66 (E): H 9.505 9.505 9.021 0.484 RESID 67 (V): N 117.696 117.696 124.289 -6.593 RESID 67 (V): HA 4.095 4.095 4.001 0.094 RESID 67 (V): C 179.019 179.019 176.058 2.961 RESID 67 (V): CA 65.160 65.160 63.769 1.391 RESID 67 (V): CB 31.047 31.047 31.315 -0.268 RESID 68 (V): N 121.124 121.124 114.240 6.884 RESID 68 (V): HA 4.014 4.014 3.768 0.246 RESID 68 (V): C 176.104 176.104 176.416 -0.312 RESID 68 (V): CA 64.067 64.067 64.119 -0.052 RESID 68 (V): CB 30.867 30.867 31.526 -0.659 RESID 69 (H): N 117.992 117.992 118.210 -0.218 RESID 69 (H): HA 4.897 4.897 4.531 0.366 RESID 69 (H): C 175.034 175.034 175.448 -0.414 RESID 69 (H): CA 55.734 55.734 57.878 -2.144 RESID 69 (H): CB 30.639 30.639 30.462 0.177 RESID 69 (H): H 7.347 7.347 7.697 -0.350 RESID 70 (L): N 123.360 123.360 115.212 8.148 RESID 70 (L): HA 4.742 4.742 4.782 -0.040 RESID 70 (L): C 175.116 175.116 175.426 -0.310 RESID 70 (L): CA 53.631 53.631 52.315 1.317 RESID 70 (L): CB 39.893 39.893 43.694 -3.801 RESID 71 (D): N 120.898 120.898 121.297 -0.399 RESID 71 (D): HA 5.231 5.231 4.569 0.662 RESID 71 (D): C 176.809 176.809 176.246 0.563 RESID 71 (D): CA 53.051 53.051 55.662 -2.611 RESID 71 (D): CB 42.738 42.738 40.362 2.376 RESID 71 (D): H 7.776 7.776 8.354 -0.578 RESID 72 (G): N 107.726 107.726 110.800 -3.074 RESID 72 (G): C 178.008 178.008 175.040 2.968 RESID 72 (G): CA 46.547 46.547 46.533 0.014 RESID 72 (G): H 8.044 8.044 8.430 -0.386 RESID 73 (M): N 126.964 126.964 117.423 9.541 RESID 73 (M): HA 3.943 3.943 4.423 -0.480 RESID 73 (M): C 176.538 176.538 175.421 1.117 RESID 73 (M): CA 57.148 57.148 56.061 1.087 RESID 73 (M): CB 33.100 33.100 32.513 0.587 RESID 73 (M): H 9.771 9.771 7.790 1.981 RESID 74 (A): N 118.820 118.820 118.000 0.820 RESID 74 (A): HA 4.433 4.433 4.461 -0.028 RESID 74 (A): C 176.198 176.198 176.458 -0.260 RESID 74 (A): CA 51.906 51.906 52.602 -0.696 RESID 74 (A): CB 18.429 18.429 19.119 -0.690 RESID 74 (A): H 7.615 7.615 7.651 -0.036 RESID 75 (T): N 116.102 116.102 116.184 -0.082 RESID 75 (T): HA 3.924 3.924 4.172 -0.248 RESID 75 (T): C 172.789 172.789 174.889 -2.100 RESID 75 (T): CA 65.591 65.591 63.652 1.939 RESID 75 (T): CB 69.653 69.653 69.463 0.190 RESID 76 (A): N 100.620 100.620 120.600 -19.980 RESID 76 (A): HA 4.230 4.230 4.376 -0.146 RESID 76 (A): C 176.221 176.221 175.733 0.488 RESID 76 (A): CA 52.133 52.133 51.572 0.561 RESID 76 (A): CB 19.946 19.946 18.212 1.734 RESID 76 (A): H 8.659 8.659 8.023 0.636 RESID 77 (L): N 120.277 120.277 122.297 -2.020 RESID 77 (L): HA 4.624 4.624 4.366 0.258 RESID 77 (L): C 173.435 173.435 175.811 -2.376 RESID 77 (L): CA 53.403 53.403 54.915 -1.512 RESID 77 (L): CB 46.685 46.685 42.466 4.219 RESID 78 (D): N 120.357 120.357 126.621 -6.264 RESID 78 (D): HA 5.043 5.043 4.831 0.212 RESID 78 (D): C 174.634 174.634 174.912 -0.278 RESID 78 (D): CA 52.979 52.979 53.019 -0.040 RESID 78 (D): CB 45.522 45.522 44.583 0.939 RESID 78 (D): H 8.944 8.944 8.394 0.550 RESID 79 (D): N 116.839 116.839 118.213 -1.374 RESID 79 (D): HA 4.323 4.323 4.502 -0.179 RESID 79 (D): C 177.655 177.655 176.896 0.759 RESID 79 (D): CA 56.459 56.459 54.722 1.737 RESID 79 (D): CB 42.309 42.309 41.261 1.048 RESID 79 (D): H 8.285 8.285 8.461 -0.176 RESID 80 (G): N 115.504 115.504 112.192 3.312 RESID 80 (G): C 174.893 174.893 174.685 0.208 RESID 80 (G): CA 45.111 45.111 45.819 -0.709 RESID 80 (G): H 9.336 9.336 8.285 1.051 RESID 81 (D): N 122.009 122.009 120.732 1.277 RESID 81 (D): HA 4.840 4.840 4.702 0.138 RESID 81 (D): C 174.082 174.082 174.695 -0.613 RESID 81 (D): CA 55.734 55.734 53.840 1.894 RESID 81 (D): CB 42.288 42.288 42.901 -0.613 RESID 81 (D): H 8.211 8.211 7.826 0.385 RESID 82 (A): N 119.417 119.417 122.095 -2.678 RESID 82 (A): HA 5.756 5.756 4.965 0.791 RESID 82 (A): C 177.890 177.890 176.221 1.669 RESID 82 (A): CA 49.353 49.353 51.138 -1.785 RESID 82 (A): CB 20.604 20.604 20.880 -0.276 RESID 82 (A): H 8.381 8.381 8.494 -0.113 RESID 83 (V): N 127.546 127.546 123.873 3.673 RESID 83 (V): HA 5.182 5.182 4.233 0.949 RESID 83 (V): C 174.987 174.987 175.047 -0.060 RESID 83 (V): CA 60.084 60.084 61.612 -1.528 RESID 83 (V): CB 33.574 33.574 33.513 0.061 RESID 84 (S): N 121.871 121.871 120.906 0.965 RESID 84 (S): HA 5.373 5.373 5.346 0.027 RESID 84 (S): C 173.165 173.165 173.281 -0.116 RESID 84 (S): CA 56.967 56.967 56.797 0.170 RESID 84 (S): CB 65.083 65.083 65.966 -0.883 RESID 84 (S): H 8.877 8.877 8.467 0.410 RESID 85 (V): N 122.351 122.351 115.305 7.046 RESID 85 (V): HA 4.844 4.844 4.916 -0.072 RESID 85 (V): C 173.953 173.953 173.553 0.400 RESID 85 (V): CA 61.897 61.897 60.467 1.430 RESID 85 (V): CB 33.433 33.433 35.340 -1.907 RESID 86 (F): N 124.445 124.445 120.055 4.390 RESID 86 (F): HA 5.227 5.227 5.179 0.048 RESID 86 (F): C 173.500 173.500 173.514 -0.014 RESID 86 (F): CA 54.164 54.164 54.694 -0.530 RESID 86 (F): CB 40.707 40.707 42.091 -1.384 RESID 86 (F): H 9.174 9.174 9.035 0.139 RESID 87 (P): HA 4.424 4.424 3.402 1.022 RESID 87 (P): CA 61.528 61.528 60.988 0.540 RESID 87 (P): CB 29.027 29.027 30.718 -1.691 RESID 88 (P): HA 4.533 4.533 4.516 0.017 RESID 88 (P): C 177.397 177.397 177.592 -0.195 RESID 88 (P): CA 62.767 62.767 62.493 0.274 RESID 88 (P): CB 32.024 32.024 31.941 0.083 RESID 89 (V): N 122.083 122.083 119.590 2.493 RESID 89 (V): HA 4.002 4.002 4.034 -0.032 RESID 89 (V): C 176.198 176.198 175.583 0.615 RESID 89 (V): CA 62.544 62.544 63.267 -0.723 RESID 89 (V): CB 32.544 32.544 31.948 0.596 RESID 90 (A): N 127.234 127.234 121.136 6.098 RESID 90 (A): HA 4.331 4.331 4.302 0.029 RESID 90 (A): C 177.878 177.878 176.060 1.818 RESID 90 (A): CA 52.508 52.508 51.955 0.553 RESID 90 (A): CB 19.263 19.263 19.845 -0.582 RESID 90 (A): H 8.332 8.332 7.452 0.880 RESID 91 (G): N 109.104 109.104 111.524 -2.420 RESID 91 (G): C 173.694 173.694 174.118 -0.424 RESID 91 (G): CA 45.220 45.220 44.869 0.351 RESID 91 (G): H 8.267 8.267 8.424 -0.157 N HA C CA CB H RESID -10 (R): 0.878 0.450 1.835 -0.653 1.806 ----- RESID -9 (D): 5.814 -0.035 -0.207 -0.174 0.174 0.648 RESID -8 (Y): -0.837 -0.083 0.163 -0.085 0.106 -0.475 RESID -7 (K): 3.714 -0.431 1.018 1.124 -1.454 0.414 RESID -6 (D): 2.449 ----- ----- ----- ----- -0.054 RESID -3 (D): ----- -0.499 0.531 0.059 -1.814 ----- RESID -2 (K): -0.746 0.102 -0.093 -0.858 0.546 -0.506 RESID -1 (G): 1.691 ----- 0.901 -0.072 ----- -0.034 RESID 0 (V): -0.144 0.107 -0.608 0.441 1.227 0.776 RESID 1 (M): -0.600 -0.449 -2.370 -0.160 0.288 0.227 RESID 2 (E): -4.041 0.289 -0.230 -0.044 1.282 0.423 RESID 3 (L): -1.148 -0.027 0.095 -0.515 1.254 ----- RESID 4 (E): -1.322 -0.055 -1.523 -0.241 2.046 -0.338 RESID 5 (L): -0.161 0.344 -1.333 -1.028 1.117 ----- RESID 6 (R): -2.740 0.453 -0.090 -0.383 2.119 ----- RESID 7 (F): -3.944 0.382 0.627 0.291 1.661 0.579 RESID 8 (F): -2.618 -0.181 -1.254 0.480 1.663 -1.096 RESID 9 (A): ----- 0.150 ----- -0.854 0.218 ----- RESID 10 (T): ----- -0.125 0.310 -1.525 0.045 ----- RESID 11 (F): -1.549 0.330 -0.081 -2.162 -0.927 -0.510 RESID 12 (R): 0.767 -0.536 0.320 -0.414 -1.010 ----- RESID 13 (E): -0.087 -0.280 -0.394 0.203 0.386 -0.499 RESID 14 (V): -2.058 -0.195 -0.227 0.246 0.614 ----- RESID 15 (V): -0.398 -0.402 0.226 0.975 0.381 ----- RESID 16 (G): -0.020 ----- -0.411 -0.512 ----- 0.308 RESID 17 (Q): -2.729 -0.015 -1.195 0.317 1.213 ----- RESID 18 (K): -3.043 -0.410 0.322 1.809 -0.293 -0.212 RESID 19 (S): -3.088 0.816 -0.002 -0.933 -0.897 0.024 RESID 20 (I): 2.381 -0.167 0.177 -0.540 0.115 ----- RESID 21 (Y): -2.623 0.497 0.018 -0.634 1.397 -0.105 RESID 22 (W): -0.960 0.299 -0.700 -1.821 2.993 0.200 RESID 23 (R): 1.753 0.187 1.128 -0.674 -1.314 ----- RESID 24 (V): -3.038 0.124 -0.055 -0.462 1.641 ----- RESID 25 (D): 2.905 -0.170 -0.856 1.017 -0.584 0.212 RESID 26 (D): -2.335 -0.091 -1.117 -0.500 -0.487 -0.532 RESID 27 (D): -4.190 0.110 1.103 -2.836 -1.104 0.162 RESID 28 (A): 1.349 0.013 0.673 0.842 -0.137 0.184 RESID 29 (T): -3.895 0.345 1.155 -0.219 2.649 ----- RESID 30 (V): -1.635 -0.331 0.280 2.425 0.281 ----- RESID 31 (G): 1.593 ----- 0.052 1.648 ----- 1.340 RESID 32 (D): -1.931 -0.051 1.126 0.829 0.311 -0.077 RESID 33 (V): 1.458 0.130 0.040 0.525 -0.268 ----- RESID 34 (L): 2.074 -0.012 0.254 0.493 0.236 ----- RESID 35 (R): -1.912 -0.099 1.688 1.817 1.242 ----- RESID 36 (S): 2.185 -0.016 0.448 0.626 -0.449 0.232 RESID 37 (L): 1.949 -0.024 0.231 0.672 1.360 ----- RESID 38 (E): -1.810 -0.575 -0.754 2.380 1.109 -0.039 RESID 39 (A): -3.706 -0.002 0.129 -0.741 0.329 -0.164 RESID 40 (E): 0.120 -0.128 -0.805 0.352 0.160 0.220 RESID 41 (Y): -3.782 0.184 -1.340 -2.209 0.511 -0.406 RESID 42 (D): -0.561 -0.011 1.335 -0.067 -0.631 -0.015 RESID 43 (G): -2.238 ----- -0.615 0.533 ----- 0.406 RESID 44 (L): -3.924 0.033 0.508 0.401 -0.827 ----- RESID 45 (A): 1.708 -0.268 0.925 0.638 -0.861 0.104 RESID 46 (G): 0.119 ----- -0.783 -0.322 ----- -0.236 RESID 47 (R): -1.376 -0.173 -0.623 -0.527 0.398 ----- RESID 48 (L): 2.352 -0.205 1.735 1.450 -0.095 ----- RESID 49 (I): -0.152 -0.006 2.439 -1.033 -0.179 ----- RESID 50 (E): 1.193 -0.156 -0.545 0.964 1.408 0.775 RESID 51 (D): 1.980 -0.079 0.121 0.550 -0.933 0.569 RESID 52 (G): 0.460 ----- -1.616 0.728 ----- -0.111 RESID 53 (E): 1.114 0.024 -2.710 -1.212 1.796 -0.142 RESID 54 (V): 9.284 -0.259 1.078 -0.014 -0.813 ----- RESID 55 (K): -14.933 -0.304 0.058 -0.633 0.361 0.874 RESID 56 (P): ----- -0.358 -0.057 0.303 0.046 ----- RESID 57 (H): 0.053 0.077 -0.634 1.088 -0.572 -0.361 RESID 58 (V): 0.613 0.074 0.717 0.635 -0.765 ----- RESID 59 (N): -1.613 0.337 -0.186 -0.949 1.798 ----- RESID 60 (V): 5.517 0.583 0.670 0.121 -0.319 ----- RESID 61 (L): 0.429 0.220 -0.378 -0.704 -1.101 ----- RESID 62 (K): 0.807 0.391 0.272 -1.518 0.663 0.649 RESID 63 (N): 1.708 0.065 0.089 -0.123 -0.230 ----- RESID 64 (G): -2.545 ----- -0.519 0.540 ----- -0.802 RESID 65 (R): -1.061 0.259 0.018 -0.184 0.821 ----- RESID 66 (E): -0.626 -0.053 1.741 1.665 -0.134 0.484 RESID 67 (V): -6.593 0.094 2.961 1.391 -0.268 ----- RESID 68 (V): 6.884 0.246 -0.312 -0.052 -0.659 ----- RESID 69 (H): -0.218 0.366 -0.414 -2.144 0.177 -0.350 RESID 70 (L): 8.148 -0.040 -0.310 1.317 -3.801 ----- RESID 71 (D): -0.399 0.662 0.563 -2.611 2.376 -0.578 RESID 72 (G): -3.074 ----- 2.968 0.014 ----- -0.386 RESID 73 (M): 9.541 -0.480 1.117 1.087 0.587 1.981 RESID 74 (A): 0.820 -0.028 -0.260 -0.696 -0.690 -0.036 RESID 75 (T): -0.082 -0.248 -2.100 1.939 0.190 ----- RESID 76 (A): -19.980 -0.146 0.488 0.561 1.734 0.636 RESID 77 (L): -2.020 0.258 -2.376 -1.512 4.219 ----- RESID 78 (D): -6.264 0.212 -0.278 -0.040 0.939 0.550 RESID 79 (D): -1.374 -0.179 0.759 1.737 1.048 -0.176 RESID 80 (G): 3.312 ----- 0.208 -0.709 ----- 1.051 RESID 81 (D): 1.277 0.138 -0.613 1.894 -0.613 0.385 RESID 82 (A): -2.678 0.791 1.669 -1.785 -0.276 -0.113 RESID 83 (V): 3.673 0.949 -0.060 -1.528 0.061 ----- RESID 84 (S): 0.965 0.027 -0.116 0.170 -0.883 0.410 RESID 85 (V): 7.046 -0.072 0.400 1.430 -1.907 ----- RESID 86 (F): 4.390 0.048 -0.014 -0.530 -1.384 0.139 RESID 87 (P): ----- 1.022 ----- 0.540 -1.691 ----- RESID 88 (P): ----- 0.017 -0.195 0.274 0.083 ----- RESID 89 (V): 2.493 -0.032 0.615 -0.723 0.596 ----- RESID 90 (A): 6.098 0.029 1.818 0.553 -0.582 0.880 RESID 91 (G): -2.420 ----- -0.424 0.351 ----- -0.157 DATA CS_STAT_INFO N RMS: 4.025 ppm Count: 94 Average Difference: 0.236 +/- 4.039 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 110 Average Difference: -0.076 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 98 Average Difference: -0.094 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 100 Average Difference: -0.022 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 89 Average Difference: -0.234 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 94 Average Difference: -0.351 +/- 0.656 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -11 (G): C 174.164 174.164 174.520 -0.356 RESID -11 (G): CA 45.228 45.228 44.214 1.014 RESID -10 (R): N 120.532 120.532 125.331 -4.799 RESID -10 (R): HA 4.299 4.299 4.168 0.131 RESID -10 (R): C 175.927 175.927 175.450 0.477 RESID -10 (R): CA 56.069 56.069 54.592 1.477 RESID -10 (R): CB 30.844 30.844 28.645 2.199 RESID -9 (D): N 121.418 121.418 120.332 1.086 RESID -9 (D): HA 4.572 4.572 4.593 -0.021 RESID -9 (D): C 175.763 175.763 175.429 0.334 RESID -9 (D): CA 54.247 54.247 53.712 0.535 RESID -9 (D): CB 41.136 41.136 41.976 -0.840 RESID -9 (D): H 8.390 8.390 7.809 0.581 RESID -8 (Y): N 120.455 120.455 118.475 1.980 RESID -8 (Y): HA 4.510 4.510 4.684 -0.174 RESID -8 (Y): C 175.528 175.528 175.396 0.132 RESID -8 (Y): CA 57.982 57.982 57.899 0.083 RESID -8 (Y): CB 38.757 38.757 38.712 0.045 RESID -8 (Y): H 8.019 8.019 8.520 -0.501 RESID -7 (K): N 123.104 123.104 118.868 4.236 RESID -7 (K): HA 4.266 4.266 4.639 -0.373 RESID -7 (K): C 176.021 176.021 176.631 -0.610 RESID -7 (K): CA 56.096 56.096 56.891 -0.795 RESID -7 (K): CB 33.332 33.332 34.579 -1.247 RESID -7 (K): H 8.163 8.163 8.116 0.047 RESID -6 (D): N 121.396 121.396 119.258 2.138 RESID -6 (D): H 8.237 8.237 8.621 -0.384 RESID -3 (D): HA 4.237 4.237 4.408 -0.171 RESID -3 (D): C 176.256 176.256 176.663 -0.407 RESID -3 (D): CA 54.309 54.309 54.441 -0.132 RESID -3 (D): CB 41.158 41.158 41.657 -0.499 RESID -2 (K): N 121.971 121.971 122.627 -0.656 RESID -2 (K): HA 4.278 4.278 4.117 0.161 RESID -2 (K): C 177.138 177.138 177.616 -0.478 RESID -2 (K): CA 56.568 56.568 57.447 -0.879 RESID -2 (K): CB 33.057 33.057 32.660 0.397 RESID -2 (K): H 8.011 8.011 8.486 -0.475 RESID -1 (G): N 111.332 111.332 111.989 -0.657 RESID -1 (G): C 174.094 174.094 173.384 0.710 RESID -1 (G): CA 45.474 45.474 45.911 -0.437 RESID -1 (G): H 8.542 8.542 8.254 0.288 RESID 0 (V): N 110.402 110.402 110.431 -0.029 RESID 0 (V): HA 5.138 5.138 5.225 -0.087 RESID 0 (V): C 173.353 173.353 173.885 -0.532 RESID 0 (V): CA 60.193 60.193 59.279 0.914 RESID 0 (V): CB 72.951 72.951 71.718 1.233 RESID 0 (V): H 8.331 8.331 7.692 0.639 RESID 1 (M): N 118.897 118.897 115.743 3.154 RESID 1 (M): HA 4.813 4.813 4.893 -0.080 RESID 1 (M): C 172.295 172.295 174.180 -1.885 RESID 1 (M): CA 54.284 54.284 54.615 -0.331 RESID 1 (M): CB 35.591 35.591 36.310 -0.719 RESID 1 (M): H 9.373 9.373 8.993 0.380 RESID 2 (E): N 122.636 122.636 125.988 -3.352 RESID 2 (E): HA 5.256 5.256 4.846 0.410 RESID 2 (E): C 174.822 174.822 175.368 -0.546 RESID 2 (E): CA 55.480 55.480 56.228 -0.748 RESID 2 (E): CB 32.756 32.756 30.147 2.609 RESID 2 (E): H 9.237 9.237 8.803 0.434 RESID 3 (L): N 125.615 125.615 127.313 -1.698 RESID 3 (L): HA 5.114 5.114 4.873 0.241 RESID 3 (L): C 175.434 175.434 175.311 0.123 RESID 3 (L): CA 52.689 52.689 53.310 -0.621 RESID 3 (L): CB 46.507 46.507 44.873 1.635 RESID 4 (E): N 122.713 122.713 123.694 -0.981 RESID 4 (E): HA 4.459 4.459 4.375 0.084 RESID 4 (E): C 173.953 173.953 175.414 -1.461 RESID 4 (E): CA 54.465 54.465 54.520 -0.055 RESID 4 (E): CB 31.480 31.480 30.020 1.460 RESID 4 (E): H 8.428 8.428 8.521 -0.093 RESID 5 (L): N 128.582 128.582 128.483 0.099 RESID 5 (L): HA 5.000 5.000 4.683 0.317 RESID 5 (L): C 174.869 174.869 176.424 -1.555 RESID 5 (L): CA 52.387 52.387 53.113 -0.726 RESID 5 (L): CB 42.675 42.675 41.644 1.031 RESID 6 (R): N 120.502 120.502 123.819 -3.317 RESID 6 (R): HA 4.909 4.909 4.436 0.473 RESID 6 (R): C 174.094 174.094 174.506 -0.412 RESID 6 (R): CA 53.958 53.958 54.869 -0.911 RESID 6 (R): CB 33.054 33.054 30.655 2.399 RESID 7 (F): N 118.205 118.205 122.523 -4.318 RESID 7 (F): HA 4.931 4.931 4.573 0.358 RESID 7 (F): C 175.175 175.175 174.473 0.702 RESID 7 (F): CA 57.185 57.185 57.118 0.067 RESID 7 (F): CB 42.438 42.438 40.797 1.641 RESID 7 (F): H 8.097 8.097 7.917 0.180 RESID 8 (F): N 117.421 117.421 120.449 -3.028 RESID 8 (F): HA 4.515 4.515 4.664 -0.149 RESID 8 (F): C 174.270 174.270 175.866 -1.596 RESID 8 (F): CA 57.211 57.211 56.817 0.394 RESID 8 (F): CB 43.500 43.500 41.142 2.358 RESID 8 (F): H 6.785 6.785 8.015 -1.230 RESID 9 (A): HA 4.049 4.049 4.008 0.041 RESID 9 (A): CA 53.403 53.403 54.255 -0.852 RESID 9 (A): CB 17.855 17.855 17.230 0.625 RESID 10 (T): HA 4.049 4.049 4.117 -0.068 RESID 10 (T): C 176.821 176.821 176.890 -0.069 RESID 10 (T): CA 65.403 65.403 66.309 -0.906 RESID 10 (T): CB 68.798 68.798 68.726 0.072 RESID 11 (F): N 116.872 116.872 118.792 -1.920 RESID 11 (F): HA 4.681 4.681 4.369 0.312 RESID 11 (F): C 177.350 177.350 177.477 -0.127 RESID 11 (F): CA 56.351 56.351 58.744 -2.393 RESID 11 (F): CB 36.644 36.644 37.467 -0.823 RESID 11 (F): H 7.454 7.454 7.944 -0.490 RESID 12 (R): N 121.435 121.435 120.657 0.778 RESID 12 (R): HA 3.647 3.647 4.003 -0.356 RESID 12 (R): C 178.114 178.114 178.425 -0.311 RESID 12 (R): CA 58.634 58.634 59.205 -0.571 RESID 12 (R): CB 29.291 29.291 30.008 -0.717 RESID 13 (E): N 118.241 118.241 119.128 -0.887 RESID 13 (E): HA 3.910 3.910 4.141 -0.231 RESID 13 (E): C 178.360 178.360 179.247 -0.887 RESID 13 (E): CA 58.743 58.743 58.848 -0.105 RESID 13 (E): CB 29.027 29.027 28.993 0.034 RESID 13 (E): H 7.312 7.312 7.711 -0.399 RESID 14 (V): N 116.891 116.891 119.285 -2.394 RESID 14 (V): HA 3.666 3.666 3.768 -0.102 RESID 14 (V): C 177.255 177.255 178.297 -1.042 RESID 14 (V): CA 65.337 65.337 65.778 -0.442 RESID 14 (V): CB 32.309 32.309 31.727 0.582 RESID 15 (V): N 116.993 116.993 116.720 0.273 RESID 15 (V): HA 3.241 3.241 3.802 -0.561 RESID 15 (V): C 177.067 177.067 176.773 0.294 RESID 15 (V): CA 64.321 64.321 63.467 0.854 RESID 15 (V): CB 31.958 31.958 31.321 0.637 RESID 16 (G): N 107.110 107.110 107.478 -0.368 RESID 16 (G): C 173.459 173.459 173.675 -0.216 RESID 16 (G): CA 44.966 44.966 45.440 -0.474 RESID 16 (G): H 8.054 8.054 7.784 0.270 RESID 17 (Q): N 114.225 114.225 114.956 -0.731 RESID 17 (Q): HA 4.542 4.542 4.529 0.013 RESID 17 (Q): C 173.435 173.435 174.200 -0.765 RESID 17 (Q): CA 53.885 53.885 53.721 0.164 RESID 17 (Q): CB 33.085 33.085 30.908 2.177 RESID 18 (K): N 117.725 117.725 119.136 -1.411 RESID 18 (K): HA 3.990 3.990 4.348 -0.358 RESID 18 (K): C 175.880 175.880 175.783 0.097 RESID 18 (K): CA 58.852 58.852 57.161 1.691 RESID 18 (K): CB 32.822 32.822 33.072 -0.249 RESID 18 (K): H 8.398 8.398 8.638 -0.240 RESID 19 (S): N 111.541 111.541 114.895 -3.354 RESID 19 (S): HA 5.658 5.658 4.859 0.799 RESID 19 (S): C 173.294 173.294 173.379 -0.085 RESID 19 (S): CA 56.604 56.604 57.553 -0.949 RESID 19 (S): CB 65.282 65.282 65.538 -0.256 RESID 19 (S): H 7.552 7.552 7.738 -0.186 RESID 20 (I): N 119.365 119.365 117.995 1.370 RESID 20 (I): HA 4.531 4.531 4.851 -0.320 RESID 20 (I): C 173.388 173.388 173.685 -0.297 RESID 20 (I): CA 59.497 59.497 59.416 0.081 RESID 20 (I): CB 42.009 42.009 41.554 0.454 RESID 21 (Y): N 121.568 121.568 120.070 1.498 RESID 21 (Y): HA 5.524 5.524 5.382 0.142 RESID 21 (Y): C 175.927 175.927 175.799 0.128 RESID 21 (Y): CA 57.257 57.257 57.668 -0.411 RESID 21 (Y): CB 39.701 39.701 39.753 -0.052 RESID 21 (Y): H 8.568 8.568 8.571 -0.003 RESID 22 (W): N 125.691 125.691 126.480 -0.789 RESID 22 (W): HA 5.251 5.251 4.905 0.346 RESID 22 (W): C 174.787 174.787 175.206 -0.419 RESID 22 (W): CA 54.465 54.465 56.834 -2.369 RESID 22 (W): CB 35.215 35.215 32.065 3.151 RESID 22 (W): H 9.178 9.178 9.128 0.050 RESID 23 (R): N 123.824 123.824 121.334 2.490 RESID 23 (R): HA 5.406 5.406 5.255 0.151 RESID 23 (R): C 175.927 175.927 174.557 1.370 RESID 23 (R): CA 55.263 55.263 55.854 -0.591 RESID 23 (R): CB 30.830 30.830 32.784 -1.954 RESID 24 (V): N 118.260 118.260 120.576 -2.316 RESID 24 (V): HA 4.718 4.718 4.128 0.590 RESID 24 (V): C 174.411 174.411 173.547 0.864 RESID 24 (V): CA 58.453 58.453 58.619 -0.166 RESID 24 (V): CB 36.137 36.137 34.640 1.497 RESID 25 (D): N 121.307 121.307 118.674 2.633 RESID 25 (D): HA 4.714 4.714 4.526 0.188 RESID 25 (D): C 176.915 176.915 176.531 0.384 RESID 25 (D): CA 55.263 55.263 55.433 -0.170 RESID 25 (D): CB 41.924 41.924 42.033 -0.109 RESID 25 (D): H 8.344 8.344 8.075 0.269 RESID 26 (D): N 118.495 118.495 122.180 -3.685 RESID 26 (D): HA 4.380 4.380 4.538 -0.158 RESID 26 (D): C 175.281 175.281 176.938 -1.657 RESID 26 (D): CA 55.516 55.516 56.294 -0.778 RESID 26 (D): CB 40.022 40.022 41.553 -1.531 RESID 26 (D): H 8.051 8.051 8.512 -0.461 RESID 27 (D): N 116.103 116.103 118.984 -2.881 RESID 27 (D): HA 4.742 4.742 4.551 0.191 RESID 27 (D): C 176.915 176.915 176.557 0.358 RESID 27 (D): CA 52.362 52.362 54.797 -2.435 RESID 27 (D): CB 40.072 40.072 41.274 -1.202 RESID 27 (D): H 7.938 7.938 8.117 -0.179 RESID 28 (A): N 124.052 124.052 120.952 3.100 RESID 28 (A): HA 4.417 4.417 4.200 0.217 RESID 28 (A): C 177.373 177.373 176.504 0.869 RESID 28 (A): CA 53.403 53.403 52.426 0.977 RESID 28 (A): CB 19.372 19.372 19.774 -0.402 RESID 28 (A): H 7.744 7.744 7.073 0.671 RESID 29 (T): N 110.406 110.406 110.072 0.334 RESID 29 (T): HA 4.930 4.930 4.523 0.407 RESID 29 (T): C 177.067 177.067 175.647 1.420 RESID 29 (T): CA 59.178 59.178 60.628 -1.450 RESID 29 (T): CB 73.462 73.462 70.621 2.841 RESID 30 (V): N 119.256 119.256 120.309 -1.053 RESID 30 (V): HA 3.444 3.444 3.750 -0.306 RESID 30 (V): C 177.185 177.185 176.660 0.525 RESID 30 (V): CA 67.625 67.625 65.618 2.007 RESID 30 (V): CB 32.074 32.074 31.741 0.333 RESID 31 (G): N 107.468 107.468 106.503 0.965 RESID 31 (G): C 175.422 175.422 175.320 0.102 RESID 31 (G): CA 48.664 48.664 47.041 1.623 RESID 31 (G): H 9.272 9.272 8.207 1.065 RESID 32 (D): N 120.430 120.430 122.176 -1.746 RESID 32 (D): HA 4.413 4.413 4.441 -0.028 RESID 32 (D): C 179.301 179.301 178.248 1.053 RESID 32 (D): CA 57.692 57.692 57.006 0.686 RESID 32 (D): CB 41.204 41.204 40.930 0.274 RESID 32 (D): H 7.459 7.459 7.483 -0.024 RESID 33 (V): N 121.415 121.415 120.120 1.295 RESID 33 (V): HA 3.774 3.774 3.684 0.090 RESID 33 (V): C 178.067 178.067 178.089 -0.022 RESID 33 (V): CA 66.792 66.792 66.156 0.636 RESID 33 (V): CB 31.618 31.618 31.956 -0.338 RESID 34 (L): N 118.789 118.789 117.060 1.729 RESID 34 (L): HA 3.990 3.990 3.963 0.027 RESID 34 (L): C 178.878 178.878 178.631 0.247 RESID 34 (L): CA 58.381 58.381 57.937 0.444 RESID 34 (L): CB 40.896 40.896 40.611 0.285 RESID 35 (R): N 118.530 118.530 119.833 -1.303 RESID 35 (R): HA 3.863 3.863 3.960 -0.097 RESID 35 (R): C 180.276 180.276 178.684 1.592 RESID 35 (R): CA 60.258 60.258 58.504 1.754 RESID 35 (R): CB 30.798 30.798 29.429 1.369 RESID 36 (S): N 117.304 117.304 114.352 2.952 RESID 36 (S): HA 4.392 4.392 4.489 -0.097 RESID 36 (S): C 177.009 177.009 176.675 0.334 RESID 36 (S): CA 62.477 62.477 60.501 1.976 RESID 36 (S): CB 63.051 63.051 62.933 0.118 RESID 36 (S): H 8.312 8.312 7.767 0.545 RESID 37 (L): N 124.397 124.397 121.999 2.398 RESID 37 (L): HA 4.226 4.226 4.171 0.055 RESID 37 (L): C 178.642 178.642 178.941 -0.299 RESID 37 (L): CA 58.453 58.453 57.817 0.636 RESID 37 (L): CB 42.606 42.606 41.197 1.409 RESID 38 (E): N 116.114 116.114 118.423 -2.309 RESID 38 (E): HA 3.721 3.721 4.386 -0.665 RESID 38 (E): C 176.950 176.950 177.736 -0.786 RESID 38 (E): CA 61.020 61.020 58.374 2.646 RESID 38 (E): CB 29.735 29.735 28.609 1.126 RESID 38 (E): H 7.766 7.766 7.704 0.062 RESID 39 (A): N 117.203 117.203 121.363 -4.160 RESID 39 (A): HA 4.217 4.217 4.196 0.021 RESID 39 (A): C 178.901 178.901 179.455 -0.554 RESID 39 (A): CA 53.403 53.403 54.433 -1.030 RESID 39 (A): CB 18.828 18.828 18.568 0.260 RESID 39 (A): H 7.402 7.402 7.676 -0.274 RESID 40 (E): N 117.510 117.510 117.336 0.174 RESID 40 (E): HA 4.124 4.124 4.313 -0.189 RESID 40 (E): C 176.386 176.386 177.146 -0.760 RESID 40 (E): CA 57.402 57.402 57.472 -0.070 RESID 40 (E): CB 31.003 31.003 30.902 0.101 RESID 40 (E): H 7.897 7.897 7.849 0.048 RESID 41 (Y): N 116.741 116.741 120.189 -3.448 RESID 41 (Y): HA 4.645 4.645 4.453 0.192 RESID 41 (Y): C 175.457 175.457 176.866 -1.409 RESID 41 (Y): CA 56.423 56.423 58.377 -1.954 RESID 41 (Y): CB 38.479 38.479 38.437 0.042 RESID 41 (Y): H 7.835 7.835 8.406 -0.571 RESID 42 (D): N 126.302 126.302 125.770 0.532 RESID 42 (D): HA 4.417 4.417 4.433 -0.016 RESID 42 (D): C 179.254 179.254 177.963 1.291 RESID 42 (D): CA 57.366 57.366 57.621 -0.255 RESID 42 (D): CB 40.246 40.246 40.968 -0.722 RESID 42 (D): H 8.762 8.762 8.957 -0.195 RESID 43 (G): N 104.595 104.595 106.533 -1.938 RESID 43 (G): C 173.988 173.988 174.126 -0.138 RESID 43 (G): CA 46.163 46.163 45.643 0.520 RESID 43 (G): H 9.069 9.069 8.686 0.383 RESID 44 (L): N 115.649 115.649 119.446 -3.797 RESID 44 (L): HA 4.322 4.322 4.344 -0.022 RESID 44 (L): C 176.456 176.456 175.789 0.667 RESID 44 (L): CA 53.890 53.890 52.994 0.896 RESID 44 (L): CB 41.668 41.668 41.985 -0.317 RESID 45 (A): N 124.270 124.270 122.681 1.589 RESID 45 (A): HA 3.929 3.929 4.293 -0.364 RESID 45 (A): C 179.042 179.042 178.004 1.038 RESID 45 (A): CA 54.418 54.418 53.206 1.212 RESID 45 (A): CB 17.958 17.958 18.854 -0.896 RESID 45 (A): H 7.330 7.330 7.192 0.138 RESID 46 (G): N 111.754 111.754 111.702 0.052 RESID 46 (G): C 174.446 174.446 175.452 -1.006 RESID 46 (G): CA 46.018 46.018 46.561 -0.543 RESID 46 (G): H 8.393 8.393 8.768 -0.375 RESID 47 (R): N 116.125 116.125 119.434 -3.309 RESID 47 (R): HA 4.470 4.470 4.412 0.058 RESID 47 (R): C 175.398 175.398 175.859 -0.461 RESID 47 (R): CA 56.061 56.061 57.523 -1.462 RESID 47 (R): CB 31.618 31.618 30.313 1.305 RESID 48 (L): N 117.031 117.031 111.562 5.469 RESID 48 (L): HA 4.694 4.694 4.915 -0.221 RESID 48 (L): C 176.491 176.491 174.526 1.965 RESID 48 (L): CA 56.051 56.051 53.961 2.090 RESID 48 (L): CB 43.263 43.263 43.450 -0.187 RESID 49 (I): N 118.516 118.516 119.251 -0.735 RESID 49 (I): HA 4.694 4.694 4.745 -0.051 RESID 49 (I): C 176.092 176.092 173.893 2.199 RESID 49 (I): CA 59.214 59.214 60.370 -1.156 RESID 49 (I): CB 41.469 41.469 41.663 -0.194 RESID 50 (E): N 127.173 127.173 127.302 -0.129 RESID 50 (E): HA 4.498 4.498 4.699 -0.201 RESID 50 (E): C 175.116 175.116 175.583 -0.467 RESID 50 (E): CA 56.169 56.169 54.636 1.533 RESID 50 (E): CB 34.051 34.051 31.985 2.066 RESID 50 (E): H 9.208 9.208 8.569 0.639 RESID 51 (D): N 129.393 129.393 128.407 0.986 RESID 51 (D): HA 4.294 4.294 4.345 -0.051 RESID 51 (D): C 175.986 175.986 176.058 -0.072 RESID 51 (D): CA 55.480 55.480 54.759 0.721 RESID 51 (D): CB 39.612 39.612 40.478 -0.866 RESID 51 (D): H 9.539 9.539 9.071 0.468 RESID 52 (G): N 102.951 102.951 102.914 0.037 RESID 52 (G): C 172.377 172.377 174.105 -1.728 RESID 52 (G): CA 45.800 45.800 45.223 0.577 RESID 52 (G): H 8.255 8.255 8.438 -0.183 RESID 53 (E): N 119.826 119.826 118.341 1.485 RESID 53 (E): HA 4.791 4.791 4.665 0.126 RESID 53 (E): C 174.634 174.634 177.602 -2.968 RESID 53 (E): CA 53.522 53.522 54.480 -0.958 RESID 53 (E): CB 33.433 33.433 31.624 1.809 RESID 53 (E): H 7.542 7.542 7.632 -0.090 RESID 54 (V): N 122.950 122.950 115.078 7.872 RESID 54 (V): HA 3.827 3.827 4.175 -0.348 RESID 54 (V): C 177.173 177.173 176.247 0.926 RESID 54 (V): CA 64.435 64.435 64.482 -0.047 RESID 54 (V): CB 31.344 31.344 32.673 -1.329 RESID 55 (K): N 101.377 101.377 115.493 -14.116 RESID 55 (K): HA 4.108 4.108 4.439 -0.331 RESID 55 (K): C 173.830 173.830 173.813 0.017 RESID 55 (K): CA 55.180 55.180 55.520 -0.340 RESID 55 (K): CB 33.343 33.343 33.320 0.023 RESID 55 (K): H 8.510 8.510 7.843 0.667 RESID 56 (P): HA 4.061 4.061 4.365 -0.304 RESID 56 (P): C 176.656 176.656 176.821 -0.165 RESID 56 (P): CA 64.652 64.652 63.970 0.682 RESID 56 (P): CB 31.622 31.622 32.020 -0.398 RESID 57 (H): N 113.983 113.983 114.957 -0.974 RESID 57 (H): HA 4.136 4.136 4.189 -0.053 RESID 57 (H): C 174.364 174.364 175.221 -0.857 RESID 57 (H): CA 58.321 58.321 57.565 0.756 RESID 57 (H): CB 27.884 27.884 28.787 -0.903 RESID 57 (H): H 8.291 8.291 8.451 -0.160 RESID 58 (V): N 122.302 122.302 120.899 1.403 RESID 58 (V): HA 4.132 4.132 4.028 0.104 RESID 58 (V): C 175.351 175.351 175.423 -0.072 RESID 58 (V): CA 63.383 63.383 62.640 0.743 RESID 58 (V): CB 31.882 31.882 32.233 -0.351 RESID 59 (N): N 126.310 126.310 127.429 -1.119 RESID 59 (N): HA 5.190 5.190 4.860 0.330 RESID 59 (N): C 173.588 173.588 173.466 0.122 RESID 59 (N): CA 51.879 51.879 52.507 -0.628 RESID 59 (N): CB 40.784 40.784 39.992 0.792 RESID 60 (V): N 124.311 124.311 119.863 4.448 RESID 60 (V): HA 5.247 5.247 4.642 0.605 RESID 60 (V): C 174.893 174.893 174.184 0.709 RESID 60 (V): CA 60.701 60.701 60.365 0.336 RESID 60 (V): CB 33.570 33.570 33.135 0.435 RESID 61 (L): N 126.125 126.125 127.058 -0.933 RESID 61 (L): HA 5.247 5.247 4.823 0.424 RESID 61 (L): C 175.868 175.868 175.484 0.384 RESID 61 (L): CA 52.906 52.906 53.989 -1.083 RESID 61 (L): CB 44.458 44.458 44.862 -0.404 RESID 62 (K): N 121.151 121.151 123.717 -2.566 RESID 62 (K): HA 4.877 4.877 4.593 0.284 RESID 62 (K): C 176.139 176.139 176.634 -0.495 RESID 62 (K): CA 54.719 54.719 54.730 -0.011 RESID 62 (K): CB 34.653 34.653 32.835 1.818 RESID 62 (K): H 9.120 9.120 8.706 0.414 RESID 63 (N): N 128.748 128.748 126.867 1.881 RESID 63 (N): HA 4.494 4.494 4.462 0.032 RESID 63 (N): C 175.492 175.492 175.176 0.316 RESID 63 (N): CA 54.501 54.501 54.419 0.082 RESID 63 (N): CB 37.234 37.234 37.321 -0.087 RESID 64 (G): N 101.502 101.502 104.443 -2.941 RESID 64 (G): C 173.106 173.106 173.405 -0.299 RESID 64 (G): CA 45.764 45.764 45.073 0.691 RESID 64 (G): H 8.052 8.052 8.779 -0.727 RESID 65 (R): N 121.729 121.729 123.275 -1.546 RESID 65 (R): HA 4.689 4.689 4.437 0.252 RESID 65 (R): C 175.328 175.328 175.113 0.215 RESID 65 (R): CA 54.211 54.211 54.935 -0.724 RESID 65 (R): CB 32.167 32.167 30.979 1.188 RESID 66 (E): N 127.198 127.198 128.935 -1.737 RESID 66 (E): HA 4.409 4.409 4.445 -0.036 RESID 66 (E): C 179.312 179.312 177.519 1.793 RESID 66 (E): CA 57.945 57.945 56.374 1.571 RESID 66 (E): CB 29.977 29.977 29.912 0.065 RESID 66 (E): H 9.505 9.505 9.059 0.446 RESID 67 (V): N 117.696 117.696 123.570 -5.874 RESID 67 (V): HA 4.095 4.095 4.040 0.055 RESID 67 (V): C 179.019 179.019 176.107 2.912 RESID 67 (V): CA 65.160 65.160 63.871 1.289 RESID 67 (V): CB 31.047 31.047 31.346 -0.299 RESID 68 (V): N 121.124 121.124 114.966 6.158 RESID 68 (V): HA 4.014 4.014 3.806 0.208 RESID 68 (V): C 176.104 176.104 176.307 -0.203 RESID 68 (V): CA 64.067 64.067 64.395 -0.328 RESID 68 (V): CB 30.867 30.867 31.211 -0.344 RESID 69 (H): N 117.992 117.992 118.381 -0.389 RESID 69 (H): HA 4.897 4.897 4.493 0.404 RESID 69 (H): C 175.034 175.034 175.558 -0.524 RESID 69 (H): CA 55.734 55.734 58.356 -2.622 RESID 69 (H): CB 30.639 30.639 30.848 -0.209 RESID 69 (H): H 7.347 7.347 7.752 -0.405 RESID 70 (L): N 123.360 123.360 116.100 7.260 RESID 70 (L): HA 4.742 4.742 4.684 0.058 RESID 70 (L): C 175.116 175.116 175.702 -0.586 RESID 70 (L): CA 53.631 53.631 52.498 1.133 RESID 70 (L): CB 39.893 39.893 43.357 -3.464 RESID 71 (D): N 120.898 120.898 120.070 0.828 RESID 71 (D): HA 5.231 5.231 4.566 0.665 RESID 71 (D): C 176.809 176.809 176.266 0.543 RESID 71 (D): CA 53.051 53.051 55.302 -2.251 RESID 71 (D): CB 42.738 42.738 40.249 2.489 RESID 71 (D): H 7.776 7.776 8.268 -0.492 RESID 72 (G): N 107.726 107.726 111.728 -4.002 RESID 72 (G): C 178.008 178.008 174.885 3.123 RESID 72 (G): CA 46.547 46.547 46.374 0.173 RESID 72 (G): H 8.044 8.044 8.668 -0.624 RESID 73 (M): N 126.964 126.964 117.843 9.121 RESID 73 (M): HA 3.943 3.943 4.370 -0.427 RESID 73 (M): C 176.538 176.538 175.431 1.107 RESID 73 (M): CA 57.148 57.148 56.998 0.150 RESID 73 (M): CB 33.100 33.100 32.920 0.180 RESID 73 (M): H 9.771 9.771 7.779 1.992 RESID 74 (A): N 118.820 118.820 117.566 1.254 RESID 74 (A): HA 4.433 4.433 4.436 -0.003 RESID 74 (A): C 176.198 176.198 176.674 -0.476 RESID 74 (A): CA 51.906 51.906 51.735 0.171 RESID 74 (A): CB 18.429 18.429 19.027 -0.598 RESID 74 (A): H 7.615 7.615 7.778 -0.163 RESID 75 (T): N 116.102 116.102 115.810 0.292 RESID 75 (T): HA 3.924 3.924 4.274 -0.350 RESID 75 (T): C 172.789 172.789 175.038 -2.249 RESID 75 (T): CA 65.591 65.591 63.843 1.748 RESID 75 (T): CB 69.653 69.653 69.528 0.125 RESID 76 (A): N 100.620 100.620 121.420 -20.800 RESID 76 (A): HA 4.230 4.230 4.326 -0.096 RESID 76 (A): C 176.221 176.221 175.470 0.751 RESID 76 (A): CA 52.133 52.133 51.705 0.428 RESID 76 (A): CB 19.946 19.946 18.900 1.046 RESID 76 (A): H 8.659 8.659 7.882 0.777 RESID 77 (L): N 120.277 120.277 122.327 -2.050 RESID 77 (L): HA 4.624 4.624 4.352 0.272 RESID 77 (L): C 173.435 173.435 175.367 -1.932 RESID 77 (L): CA 53.403 53.403 55.362 -1.959 RESID 77 (L): CB 46.685 46.685 42.700 3.985 RESID 78 (D): N 120.357 120.357 123.408 -3.051 RESID 78 (D): HA 5.043 5.043 4.917 0.126 RESID 78 (D): C 174.634 174.634 175.387 -0.753 RESID 78 (D): CA 52.979 52.979 52.825 0.154 RESID 78 (D): CB 45.522 45.522 43.289 2.233 RESID 78 (D): H 8.944 8.944 8.061 0.883 RESID 79 (D): N 116.839 116.839 117.341 -0.502 RESID 79 (D): HA 4.323 4.323 4.554 -0.231 RESID 79 (D): C 177.655 177.655 177.358 0.297 RESID 79 (D): CA 56.459 56.459 54.595 1.864 RESID 79 (D): CB 42.309 42.309 40.755 1.554 RESID 79 (D): H 8.285 8.285 8.575 -0.290 RESID 80 (G): N 115.504 115.504 112.092 3.412 RESID 80 (G): C 174.893 174.893 174.421 0.472 RESID 80 (G): CA 45.111 45.111 45.800 -0.689 RESID 80 (G): H 9.336 9.336 8.402 0.934 RESID 81 (D): N 122.009 122.009 119.696 2.313 RESID 81 (D): HA 4.840 4.840 4.570 0.270 RESID 81 (D): C 174.082 174.082 174.542 -0.460 RESID 81 (D): CA 55.734 55.734 54.447 1.287 RESID 81 (D): CB 42.288 42.288 42.642 -0.354 RESID 81 (D): H 8.211 8.211 7.661 0.550 RESID 82 (A): N 119.417 119.417 123.007 -3.590 RESID 82 (A): HA 5.756 5.756 5.010 0.746 RESID 82 (A): C 177.890 177.890 176.508 1.382 RESID 82 (A): CA 49.353 49.353 51.001 -1.647 RESID 82 (A): CB 20.604 20.604 20.277 0.327 RESID 82 (A): H 8.381 8.381 8.426 -0.045 RESID 83 (V): N 127.546 127.546 125.195 2.351 RESID 83 (V): HA 5.182 5.182 4.286 0.896 RESID 83 (V): C 174.987 174.987 175.521 -0.534 RESID 83 (V): CA 60.084 60.084 61.867 -1.783 RESID 83 (V): CB 33.574 33.574 32.129 1.445 RESID 84 (S): N 121.871 121.871 124.540 -2.669 RESID 84 (S): HA 5.373 5.373 5.111 0.262 RESID 84 (S): C 173.165 173.165 173.658 -0.493 RESID 84 (S): CA 56.967 56.967 57.905 -0.938 RESID 84 (S): CB 65.083 65.083 64.609 0.474 RESID 84 (S): H 8.877 8.877 8.580 0.297 RESID 85 (V): N 122.351 122.351 116.203 6.148 RESID 85 (V): HA 4.844 4.844 5.011 -0.167 RESID 85 (V): C 173.953 173.953 173.497 0.456 RESID 85 (V): CA 61.897 61.897 60.709 1.188 RESID 85 (V): CB 33.433 33.433 35.081 -1.648 RESID 86 (F): N 124.445 124.445 120.938 3.507 RESID 86 (F): HA 5.227 5.227 5.123 0.104 RESID 86 (F): C 173.500 173.500 173.646 -0.146 RESID 86 (F): CA 54.164 54.164 54.707 -0.543 RESID 86 (F): CB 40.707 40.707 42.024 -1.317 RESID 86 (F): H 9.174 9.174 9.037 0.137 RESID 87 (P): HA 4.424 4.424 3.309 1.115 RESID 87 (P): CA 61.528 61.528 61.070 0.458 RESID 87 (P): CB 29.027 29.027 30.592 -1.565 RESID 88 (P): HA 4.533 4.533 4.471 0.062 RESID 88 (P): C 177.397 177.397 177.263 0.134 RESID 88 (P): CA 62.767 62.767 62.839 -0.072 RESID 88 (P): CB 32.024 32.024 31.694 0.330 RESID 89 (V): N 122.083 122.083 118.007 4.076 RESID 89 (V): HA 4.002 4.002 4.152 -0.150 RESID 89 (V): C 176.198 176.198 175.490 0.708 RESID 89 (V): CA 62.544 62.544 61.615 0.929 RESID 89 (V): CB 32.544 32.544 31.422 1.123 RESID 90 (A): N 127.234 127.234 123.747 3.487 RESID 90 (A): HA 4.331 4.331 4.440 -0.109 RESID 90 (A): C 177.878 177.878 177.321 0.557 RESID 90 (A): CA 52.508 52.508 51.332 1.176 RESID 90 (A): CB 19.263 19.263 20.148 -0.885 RESID 90 (A): H 8.332 8.332 7.522 0.810 RESID 91 (G): N 109.104 109.104 108.391 0.713 RESID 91 (G): C 173.694 173.694 173.300 0.394 RESID 91 (G): CA 45.220 45.220 45.569 -0.349 RESID 91 (G): H 8.267 8.267 8.211 0.056 N HA C CA CB H RESID -10 (R): -4.799 0.131 0.477 1.477 2.199 ----- RESID -9 (D): 1.086 -0.021 0.334 0.535 -0.840 0.581 RESID -8 (Y): 1.980 -0.174 0.132 0.083 0.045 -0.501 RESID -7 (K): 4.236 -0.373 -0.610 -0.795 -1.247 0.047 RESID -6 (D): 2.138 ----- ----- ----- ----- -0.384 RESID -3 (D): ----- -0.171 -0.407 -0.132 -0.499 ----- RESID -2 (K): -0.656 0.161 -0.478 -0.879 0.397 -0.475 RESID -1 (G): -0.657 ----- 0.710 -0.437 ----- 0.288 RESID 0 (V): -0.029 -0.087 -0.532 0.914 1.233 0.639 RESID 1 (M): 3.154 -0.080 -1.885 -0.331 -0.719 0.380 RESID 2 (E): -3.352 0.410 -0.546 -0.748 2.609 0.434 RESID 3 (L): -1.698 0.241 0.123 -0.621 1.635 ----- RESID 4 (E): -0.981 0.084 -1.461 -0.055 1.460 -0.093 RESID 5 (L): 0.099 0.317 -1.555 -0.726 1.031 ----- RESID 6 (R): -3.317 0.473 -0.412 -0.911 2.399 ----- RESID 7 (F): -4.318 0.358 0.702 0.067 1.641 0.180 RESID 8 (F): -3.028 -0.149 -1.596 0.394 2.358 -1.230 RESID 9 (A): ----- 0.041 ----- -0.852 0.625 ----- RESID 10 (T): ----- -0.068 -0.069 -0.906 0.072 ----- RESID 11 (F): -1.920 0.312 -0.127 -2.393 -0.823 -0.490 RESID 12 (R): 0.778 -0.356 -0.311 -0.571 -0.717 ----- RESID 13 (E): -0.887 -0.231 -0.887 -0.105 0.034 -0.399 RESID 14 (V): -2.394 -0.102 -1.042 -0.442 0.582 ----- RESID 15 (V): 0.273 -0.561 0.294 0.854 0.637 ----- RESID 16 (G): -0.368 ----- -0.216 -0.474 ----- 0.270 RESID 17 (Q): -0.731 0.013 -0.765 0.164 2.177 ----- RESID 18 (K): -1.411 -0.358 0.097 1.691 -0.249 -0.240 RESID 19 (S): -3.354 0.799 -0.085 -0.949 -0.256 -0.186 RESID 20 (I): 1.370 -0.320 -0.297 0.081 0.454 ----- RESID 21 (Y): 1.498 0.142 0.128 -0.411 -0.052 -0.003 RESID 22 (W): -0.789 0.346 -0.419 -2.369 3.151 0.050 RESID 23 (R): 2.490 0.151 1.370 -0.591 -1.954 ----- RESID 24 (V): -2.316 0.590 0.864 -0.166 1.497 ----- RESID 25 (D): 2.633 0.188 0.384 -0.170 -0.109 0.269 RESID 26 (D): -3.685 -0.158 -1.657 -0.778 -1.531 -0.461 RESID 27 (D): -2.881 0.191 0.358 -2.435 -1.202 -0.179 RESID 28 (A): 3.100 0.217 0.869 0.977 -0.402 0.671 RESID 29 (T): 0.334 0.407 1.420 -1.450 2.841 ----- RESID 30 (V): -1.053 -0.306 0.525 2.007 0.333 ----- RESID 31 (G): 0.965 ----- 0.102 1.623 ----- 1.065 RESID 32 (D): -1.746 -0.028 1.053 0.686 0.274 -0.024 RESID 33 (V): 1.295 0.090 -0.022 0.636 -0.338 ----- RESID 34 (L): 1.729 0.027 0.247 0.444 0.285 ----- RESID 35 (R): -1.303 -0.097 1.592 1.754 1.369 ----- RESID 36 (S): 2.952 -0.097 0.334 1.976 0.118 0.545 RESID 37 (L): 2.398 0.055 -0.299 0.636 1.409 ----- RESID 38 (E): -2.309 -0.665 -0.786 2.646 1.126 0.062 RESID 39 (A): -4.160 0.021 -0.554 -1.030 0.260 -0.274 RESID 40 (E): 0.174 -0.189 -0.760 -0.070 0.101 0.048 RESID 41 (Y): -3.448 0.192 -1.409 -1.954 0.042 -0.571 RESID 42 (D): 0.532 -0.016 1.291 -0.255 -0.722 -0.195 RESID 43 (G): -1.938 ----- -0.138 0.520 ----- 0.383 RESID 44 (L): -3.797 -0.022 0.667 0.896 -0.317 ----- RESID 45 (A): 1.589 -0.364 1.038 1.212 -0.896 0.138 RESID 46 (G): 0.052 ----- -1.006 -0.543 ----- -0.375 RESID 47 (R): -3.309 0.058 -0.461 -1.462 1.305 ----- RESID 48 (L): 5.469 -0.221 1.965 2.090 -0.187 ----- RESID 49 (I): -0.735 -0.051 2.199 -1.156 -0.194 ----- RESID 50 (E): -0.129 -0.201 -0.467 1.533 2.066 0.639 RESID 51 (D): 0.986 -0.051 -0.072 0.721 -0.866 0.468 RESID 52 (G): 0.037 ----- -1.728 0.577 ----- -0.183 RESID 53 (E): 1.485 0.126 -2.968 -0.958 1.809 -0.090 RESID 54 (V): 7.872 -0.348 0.926 -0.047 -1.329 ----- RESID 55 (K): -14.116 -0.331 0.017 -0.340 0.023 0.667 RESID 56 (P): ----- -0.304 -0.165 0.682 -0.398 ----- RESID 57 (H): -0.974 -0.053 -0.857 0.756 -0.903 -0.160 RESID 58 (V): 1.403 0.104 -0.072 0.743 -0.351 ----- RESID 59 (N): -1.119 0.330 0.122 -0.628 0.792 ----- RESID 60 (V): 4.448 0.605 0.709 0.336 0.435 ----- RESID 61 (L): -0.933 0.424 0.384 -1.083 -0.404 ----- RESID 62 (K): -2.566 0.284 -0.495 -0.011 1.818 0.414 RESID 63 (N): 1.881 0.032 0.316 0.082 -0.087 ----- RESID 64 (G): -2.941 ----- -0.299 0.691 ----- -0.727 RESID 65 (R): -1.546 0.252 0.215 -0.724 1.188 ----- RESID 66 (E): -1.737 -0.036 1.793 1.571 0.065 0.446 RESID 67 (V): -5.874 0.055 2.912 1.289 -0.299 ----- RESID 68 (V): 6.158 0.208 -0.203 -0.328 -0.344 ----- RESID 69 (H): -0.389 0.404 -0.524 -2.622 -0.209 -0.405 RESID 70 (L): 7.260 0.058 -0.586 1.133 -3.464 ----- RESID 71 (D): 0.828 0.665 0.543 -2.251 2.489 -0.492 RESID 72 (G): -4.002 ----- 3.123 0.173 ----- -0.624 RESID 73 (M): 9.121 -0.427 1.107 0.150 0.180 1.992 RESID 74 (A): 1.254 -0.003 -0.476 0.171 -0.598 -0.163 RESID 75 (T): 0.292 -0.350 -2.249 1.748 0.125 ----- RESID 76 (A): -20.800 -0.096 0.751 0.428 1.046 0.777 RESID 77 (L): -2.050 0.272 -1.932 -1.959 3.985 ----- RESID 78 (D): -3.051 0.126 -0.753 0.154 2.233 0.883 RESID 79 (D): -0.502 -0.231 0.297 1.864 1.554 -0.290 RESID 80 (G): 3.412 ----- 0.472 -0.689 ----- 0.934 RESID 81 (D): 2.313 0.270 -0.460 1.287 -0.354 0.550 RESID 82 (A): -3.590 0.746 1.382 -1.647 0.327 -0.045 RESID 83 (V): 2.351 0.896 -0.534 -1.783 1.445 ----- RESID 84 (S): -2.669 0.262 -0.493 -0.938 0.474 0.297 RESID 85 (V): 6.148 -0.167 0.456 1.188 -1.648 ----- RESID 86 (F): 3.507 0.104 -0.146 -0.543 -1.317 0.137 RESID 87 (P): ----- 1.115 ----- 0.458 -1.565 ----- RESID 88 (P): ----- 0.062 0.134 -0.072 0.330 ----- RESID 89 (V): 4.076 -0.150 0.708 0.929 1.123 ----- RESID 90 (A): 3.487 -0.109 0.557 1.176 -0.885 0.810 RESID 91 (G): 0.713 ----- 0.394 -0.349 ----- 0.056 DATA CS_STAT_INFO N RMS: 3.895 ppm Count: 94 Average Difference: 0.266 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 110 Average Difference: -0.093 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 98 Average Difference: 0.000 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 100 Average Difference: -0.011 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 89 Average Difference: -0.348 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 94 Average Difference: -0.282 +/- 0.632 ppm