For BMRB entry 18017: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 119.269 2.002 RESID 9 (M): HA 4.547 4.547 4.199 0.348 RESID 9 (M): C 174.609 174.609 174.321 0.288 RESID 9 (M): CA 55.517 55.517 56.347 -0.830 RESID 9 (M): CB 31.700 31.700 33.114 -1.414 RESID 9 (M): H 8.419 8.419 8.172 0.247 RESID 10 (D): N 117.304 117.304 115.199 2.105 RESID 10 (D): HA 4.451 4.451 4.778 -0.327 RESID 10 (D): C 174.682 174.682 174.303 0.379 RESID 10 (D): CA 53.247 53.247 54.081 -0.834 RESID 10 (D): CB 40.774 40.774 41.600 -0.826 RESID 10 (D): H 7.942 7.942 8.518 -0.576 RESID 11 (T): N 114.819 114.819 114.048 0.771 RESID 11 (T): HA 5.468 5.468 4.757 0.711 RESID 11 (T): C 173.587 173.587 172.586 1.001 RESID 11 (T): CA 61.643 61.643 62.130 -0.487 RESID 11 (T): CB 71.689 71.689 72.000 -0.311 RESID 11 (T): H 7.761 7.761 7.694 0.067 RESID 12 (I): N 123.626 123.626 122.121 1.505 RESID 12 (I): HA 4.938 4.938 4.739 0.199 RESID 12 (I): C 173.746 173.746 174.061 -0.315 RESID 12 (I): CA 59.086 59.086 59.363 -0.277 RESID 12 (I): CB 41.001 41.001 41.036 -0.035 RESID 12 (I): H 9.118 9.118 9.144 -0.026 RESID 13 (I): N 123.263 123.263 120.692 2.571 RESID 13 (I): HA 5.166 5.166 4.573 0.593 RESID 13 (I): C 172.943 172.943 173.666 -0.723 RESID 13 (I): CA 58.488 58.488 59.237 -0.749 RESID 13 (I): CB 41.991 41.991 41.882 0.109 RESID 13 (I): H 9.259 9.259 8.243 1.016 RESID 14 (L): N 125.686 125.686 126.797 -1.111 RESID 14 (L): HA 5.174 5.174 4.660 0.514 RESID 14 (L): C 175.794 175.794 175.451 0.343 RESID 14 (L): CA 52.268 52.268 53.504 -1.236 RESID 14 (L): CB 43.162 43.162 42.822 0.340 RESID 14 (L): H 8.827 8.827 8.436 0.391 RESID 15 (R): N 120.289 120.289 121.764 -1.475 RESID 15 (R): HA 5.032 5.032 4.621 0.411 RESID 15 (R): C 175.757 175.757 175.322 0.435 RESID 15 (R): CA 54.728 54.728 54.940 -0.212 RESID 15 (R): CB 33.973 33.973 34.045 -0.072 RESID 15 (R): H 9.098 9.098 7.838 1.260 RESID 16 (N): N 115.598 115.598 120.632 -5.034 RESID 16 (N): HA 4.328 4.328 4.210 0.118 RESID 16 (N): C 174.269 174.269 173.611 0.658 RESID 16 (N): CA 54.080 54.080 53.664 0.416 RESID 16 (N): CB 38.181 38.181 37.682 0.499 RESID 16 (N): H 8.272 8.272 8.436 -0.164 RESID 17 (I): N 116.192 116.192 117.193 -1.001 RESID 17 (I): HA 3.771 3.771 4.202 -0.431 RESID 17 (I): C 176.869 176.869 175.611 1.258 RESID 17 (I): CA 59.405 59.405 58.633 0.771 RESID 17 (I): CB 37.678 37.678 37.898 -0.220 RESID 17 (I): H 7.647 7.647 6.993 0.654 RESID 18 (A): N 131.511 131.511 128.156 3.355 RESID 18 (A): HA 4.320 4.320 4.535 -0.215 RESID 18 (A): CA 51.027 51.027 50.447 0.580 RESID 18 (A): CB 17.020 17.020 18.021 -1.001 RESID 18 (A): H 9.199 9.199 8.608 0.591 RESID 19 (P): HA 4.342 4.342 4.358 -0.016 RESID 19 (P): C 176.909 176.909 176.068 0.841 RESID 19 (P): CA 65.557 65.557 64.136 1.421 RESID 19 (P): CB 32.463 32.463 31.671 0.792 RESID 20 (H): N 109.918 109.918 117.449 -7.531 RESID 20 (H): HA 4.777 4.777 4.751 0.026 RESID 20 (H): C 175.678 175.678 174.212 1.466 RESID 20 (H): CA 55.177 55.177 55.496 -0.319 RESID 20 (H): CB 30.529 30.529 30.272 0.257 RESID 20 (H): H 7.984 7.984 8.106 -0.122 RESID 21 (T): N 121.160 121.160 117.754 3.406 RESID 21 (T): HA 4.070 4.070 4.342 -0.272 RESID 21 (T): C 174.076 174.076 173.054 1.022 RESID 21 (T): CA 64.336 64.336 62.922 1.414 RESID 21 (T): CB 69.361 69.361 69.800 -0.439 RESID 21 (T): H 6.827 6.827 7.409 -0.582 RESID 22 (V): N 119.483 119.483 119.566 -0.083 RESID 22 (V): HA 4.720 4.720 4.327 0.393 RESID 22 (V): C 177.937 177.937 176.099 1.838 RESID 22 (V): CA 58.985 58.985 60.199 -1.214 RESID 22 (V): CB 34.028 34.028 34.196 -0.168 RESID 22 (V): H 8.304 8.304 7.941 0.363 RESID 23 (V): N 122.330 122.330 120.396 1.934 RESID 23 (V): HA 3.476 3.476 3.865 -0.389 RESID 23 (V): C 177.840 177.840 177.931 -0.091 RESID 23 (V): CA 67.171 67.171 65.483 1.688 RESID 23 (V): CB 31.654 31.654 31.433 0.221 RESID 23 (V): H 8.860 8.860 8.530 0.330 RESID 24 (D): N 118.929 118.929 119.354 -0.425 RESID 24 (D): HA 4.324 4.324 4.438 -0.114 RESID 24 (D): C 178.139 178.139 178.253 -0.114 RESID 24 (D): CA 57.508 57.508 57.681 -0.173 RESID 24 (D): CB 40.618 40.618 40.837 -0.219 RESID 24 (D): H 8.798 8.798 8.680 0.118 RESID 25 (S): N 113.808 113.808 116.335 -2.527 RESID 25 (S): HA 4.343 4.343 4.229 0.114 RESID 25 (S): C 177.038 177.038 176.878 0.160 RESID 25 (S): CA 61.002 61.002 61.639 -0.637 RESID 25 (S): CB 62.116 62.116 63.029 -0.913 RESID 25 (S): H 7.522 7.522 8.153 -0.631 RESID 26 (I): N 122.519 122.519 121.738 0.781 RESID 26 (I): HA 3.580 3.580 3.716 -0.136 RESID 26 (I): C 176.635 176.635 178.258 -1.623 RESID 26 (I): CA 65.165 65.165 64.756 0.409 RESID 26 (I): CB 37.504 37.504 37.141 0.363 RESID 26 (I): H 7.360 7.360 7.669 -0.309 RESID 27 (M): N 118.314 118.314 118.497 -0.183 RESID 27 (M): HA 3.923 3.923 4.140 -0.217 RESID 27 (M): C 179.299 179.299 178.496 0.803 RESID 27 (M): CA 58.969 58.969 58.934 0.035 RESID 27 (M): CB 31.962 31.962 32.183 -0.221 RESID 27 (M): H 8.071 8.071 7.610 0.461 RESID 28 (T): N 115.656 115.656 113.005 2.651 RESID 28 (T): HA 3.909 3.909 4.173 -0.264 RESID 28 (T): C 176.593 176.593 176.594 -0.001 RESID 28 (T): CA 66.572 66.572 64.880 1.692 RESID 28 (T): CB 68.691 68.691 69.026 -0.335 RESID 28 (T): H 8.495 8.495 7.825 0.670 RESID 29 (A): N 122.758 122.758 123.808 -1.050 RESID 29 (A): HA 4.206 4.206 4.346 -0.140 RESID 29 (A): C 178.294 178.294 178.101 0.193 RESID 29 (A): CA 54.413 54.413 54.533 -0.120 RESID 29 (A): CB 19.139 19.139 19.309 -0.170 RESID 29 (A): H 7.502 7.502 8.203 -0.701 RESID 30 (L): N 111.753 111.753 116.936 -5.183 RESID 30 (L): HA 4.626 4.626 4.647 -0.021 RESID 30 (L): C 177.647 177.647 178.401 -0.754 RESID 30 (L): CA 55.298 55.298 54.678 0.620 RESID 30 (L): CB 43.136 43.136 42.215 0.921 RESID 30 (L): H 7.632 7.632 7.754 -0.122 RESID 31 (S): N 117.879 117.879 117.938 -0.059 RESID 31 (S): HA 4.593 4.593 4.456 0.137 RESID 31 (S): CA 62.769 62.769 62.653 0.116 RESID 31 (S): CB 63.014 63.014 61.971 1.043 RESID 31 (S): H 7.959 7.959 7.740 0.219 RESID 32 (P): HA 4.167 4.167 4.404 -0.237 RESID 32 (P): C 176.529 176.529 176.174 0.355 RESID 32 (P): CA 64.668 64.668 64.282 0.386 RESID 32 (P): CB 30.522 30.522 31.543 -1.021 RESID 33 (Y): N 113.088 113.088 117.402 -4.314 RESID 33 (Y): HA 4.619 4.619 4.625 -0.006 RESID 33 (Y): C 174.870 174.870 175.231 -0.361 RESID 33 (Y): CA 56.724 56.724 58.506 -1.782 RESID 33 (Y): CB 40.679 40.679 39.607 1.072 RESID 33 (Y): H 7.763 7.763 7.309 0.454 RESID 34 (A): N 120.153 120.153 117.712 2.441 RESID 34 (A): HA 4.475 4.475 4.501 -0.026 RESID 34 (A): C 174.951 174.951 174.693 0.258 RESID 34 (A): CA 51.497 51.497 51.987 -0.490 RESID 34 (A): CB 22.465 22.465 20.357 2.108 RESID 34 (A): H 7.893 7.893 7.756 0.137 RESID 35 (S): N 116.020 116.020 114.444 1.576 RESID 35 (S): HA 4.552 4.552 4.872 -0.320 RESID 35 (S): C 173.636 173.636 174.787 -1.151 RESID 35 (S): CA 57.074 57.074 57.309 -0.235 RESID 35 (S): CB 62.425 62.425 63.296 -0.871 RESID 35 (S): H 8.524 8.524 8.534 -0.010 RESID 36 (L): N 126.128 126.128 124.105 2.023 RESID 36 (L): HA 4.612 4.612 4.870 -0.258 RESID 36 (L): C 174.412 174.412 176.139 -1.727 RESID 36 (L): CA 53.671 53.671 53.334 0.337 RESID 36 (L): CB 44.941 44.941 43.270 1.671 RESID 36 (L): H 8.087 8.087 8.256 -0.169 RESID 37 (A): N 122.973 122.973 121.952 1.021 RESID 37 (A): HA 4.713 4.713 4.754 -0.041 RESID 37 (A): C 178.657 178.657 177.815 0.842 RESID 37 (A): CA 50.220 50.220 51.155 -0.935 RESID 37 (A): CB 21.462 21.462 21.313 0.149 RESID 37 (A): H 8.295 8.295 8.317 -0.022 RESID 38 (V): N 120.371 120.371 123.231 -2.860 RESID 38 (V): HA 3.790 3.790 3.573 0.217 RESID 38 (V): CA 66.004 66.004 66.165 -0.161 RESID 38 (V): CB 31.690 31.690 31.947 -0.257 RESID 38 (V): H 8.650 8.650 8.773 -0.123 RESID 39 (N): N 114.240 114.240 115.612 -1.372 RESID 39 (N): HA 4.614 4.614 4.598 0.016 RESID 39 (N): C 175.715 175.715 175.021 0.694 RESID 39 (N): CA 54.439 54.439 54.603 -0.164 RESID 39 (N): CB 37.464 37.464 37.778 -0.314 RESID 39 (N): H 8.091 8.091 8.528 -0.437 RESID 40 (N): N 116.388 116.388 117.919 -1.531 RESID 40 (N): HA 4.864 4.864 4.965 -0.101 RESID 40 (N): C 173.459 173.459 173.169 0.290 RESID 40 (N): CA 54.519 54.519 52.204 2.315 RESID 40 (N): CB 40.087 40.087 40.798 -0.711 RESID 40 (N): H 8.132 8.132 8.435 -0.303 RESID 41 (I): N 119.763 119.763 114.496 5.267 RESID 41 (I): HA 4.869 4.869 4.610 0.259 RESID 41 (I): C 174.445 174.445 174.340 0.105 RESID 41 (I): CA 60.182 60.182 59.834 0.348 RESID 41 (I): CB 39.408 39.408 40.504 -1.096 RESID 41 (I): H 7.685 7.685 7.298 0.387 RESID 42 (R): N 126.605 126.605 127.285 -0.680 RESID 42 (R): HA 4.734 4.734 4.690 0.044 RESID 42 (R): C 174.592 174.592 174.653 -0.061 RESID 42 (R): CA 54.692 54.692 54.945 -0.253 RESID 42 (R): CB 32.280 32.280 32.029 0.251 RESID 42 (R): H 9.212 9.212 8.315 0.897 RESID 43 (L): N 127.710 127.710 127.513 0.197 RESID 43 (L): HA 4.319 4.319 4.655 -0.336 RESID 43 (L): C 175.289 175.289 176.589 -1.300 RESID 43 (L): CA 54.011 54.011 53.958 0.053 RESID 43 (L): CB 43.209 43.209 42.802 0.407 RESID 43 (L): H 8.903 8.903 8.752 0.151 RESID 44 (I): N 124.488 124.488 127.141 -2.653 RESID 44 (I): HA 4.099 4.099 4.028 0.071 RESID 44 (I): C 176.243 176.243 175.527 0.716 RESID 44 (I): CA 59.798 59.798 62.424 -2.626 RESID 44 (I): CB 35.484 35.484 38.932 -3.449 RESID 44 (I): H 6.868 6.868 8.570 -1.702 RESID 45 (K): N 129.531 129.531 124.528 5.003 RESID 45 (K): HA 4.709 4.709 4.490 0.219 RESID 45 (K): C 176.145 176.145 174.871 1.274 RESID 45 (K): CA 54.578 54.578 55.084 -0.506 RESID 45 (K): CB 35.087 35.087 35.260 -0.173 RESID 45 (K): H 9.033 9.033 8.181 0.852 RESID 46 (D): N 123.192 123.192 121.344 1.848 RESID 46 (D): HA 4.526 4.526 4.783 -0.257 RESID 46 (D): C 177.108 177.108 175.925 1.183 RESID 46 (D): CA 53.859 53.859 52.715 1.144 RESID 46 (D): CB 42.891 42.891 43.375 -0.484 RESID 46 (D): H 8.645 8.645 7.787 0.858 RESID 47 (K): N 126.940 126.940 122.543 4.397 RESID 47 (K): HA 3.983 3.983 4.291 -0.308 RESID 47 (K): C 177.408 177.408 177.126 0.282 RESID 47 (K): CA 58.805 58.805 57.935 0.869 RESID 47 (K): CB 32.396 32.396 32.885 -0.489 RESID 47 (K): H 8.915 8.915 8.572 0.343 RESID 48 (Q): N 116.852 116.852 118.645 -1.793 RESID 48 (Q): HA 4.316 4.316 4.231 0.085 RESID 48 (Q): C 177.822 177.822 177.117 0.705 RESID 48 (Q): CA 57.946 57.946 58.362 -0.416 RESID 48 (Q): CB 29.352 29.352 29.525 -0.173 RESID 48 (Q): H 8.615 8.615 8.210 0.405 RESID 49 (T): N 108.192 108.192 112.862 -4.670 RESID 49 (T): HA 4.337 4.337 4.455 -0.118 RESID 49 (T): C 175.848 175.848 173.478 2.370 RESID 49 (T): CA 61.996 61.996 61.096 0.900 RESID 49 (T): CB 70.662 70.662 68.970 1.692 RESID 49 (T): H 8.148 8.148 7.852 0.296 RESID 50 (Q): N 114.467 114.467 117.344 -2.877 RESID 50 (Q): HA 3.898 3.898 4.067 -0.169 RESID 50 (Q): C 174.618 174.618 174.484 0.134 RESID 50 (Q): CA 57.397 57.397 57.647 -0.250 RESID 50 (Q): CB 26.124 26.124 27.531 -1.407 RESID 50 (Q): H 8.256 8.256 8.411 -0.155 RESID 51 (Q): N 116.721 116.721 114.436 2.285 RESID 51 (Q): HA 4.519 4.519 4.417 0.102 RESID 51 (Q): C 175.799 175.799 174.370 1.429 RESID 51 (Q): CA 54.428 54.428 53.390 1.038 RESID 51 (Q): CB 30.296 30.296 33.101 -2.805 RESID 51 (Q): H 7.769 7.769 7.468 0.301 RESID 52 (N): N 119.547 119.547 118.671 0.876 RESID 52 (N): HA 4.708 4.708 4.540 0.168 RESID 52 (N): C 176.894 176.894 175.969 0.925 RESID 52 (N): CA 53.998 53.998 53.811 0.187 RESID 52 (N): CB 37.331 37.331 39.158 -1.827 RESID 52 (N): H 8.830 8.830 8.706 0.124 RESID 53 (R): N 121.726 121.726 125.317 -3.591 RESID 53 (R): HA 4.203 4.203 4.327 -0.124 RESID 53 (R): C 176.564 176.564 176.292 0.272 RESID 53 (R): CA 57.098 57.098 56.572 0.526 RESID 53 (R): CB 30.886 30.886 29.649 1.237 RESID 53 (R): H 8.420 8.420 8.963 -0.543 RESID 54 (G): N 104.268 104.268 105.644 -1.376 RESID 54 (G): C 172.016 172.016 172.995 -0.979 RESID 54 (G): CA 44.902 44.902 44.541 0.361 RESID 54 (G): H 8.700 8.700 8.531 0.169 RESID 55 (F): N 114.641 114.641 118.361 -3.720 RESID 55 (F): HA 5.969 5.969 4.945 1.024 RESID 55 (F): C 174.358 174.358 173.299 1.059 RESID 55 (F): CA 53.939 53.939 57.080 -3.141 RESID 55 (F): CB 42.087 42.087 43.060 -0.973 RESID 55 (F): H 6.721 6.721 7.798 -1.077 RESID 56 (A): N 122.120 122.120 121.942 0.178 RESID 56 (A): HA 5.095 5.095 4.745 0.350 RESID 56 (A): C 174.558 174.558 174.453 0.105 RESID 56 (A): CA 49.927 49.927 51.669 -1.742 RESID 56 (A): CB 22.945 22.945 22.507 0.438 RESID 56 (A): H 8.979 8.979 8.201 0.778 RESID 57 (F): N 118.763 118.763 121.552 -2.789 RESID 57 (F): HA 5.511 5.511 5.066 0.445 RESID 57 (F): C 175.516 175.516 174.645 0.871 RESID 57 (F): CA 56.253 56.253 57.758 -1.505 RESID 57 (F): CB 41.611 41.611 43.095 -1.484 RESID 57 (F): H 8.778 8.778 8.160 0.618 RESID 58 (V): N 123.023 123.023 122.943 0.080 RESID 58 (V): HA 4.781 4.781 4.517 0.264 RESID 58 (V): C 173.444 173.444 173.209 0.235 RESID 58 (V): CA 61.179 61.179 60.569 0.610 RESID 58 (V): CB 33.526 33.526 36.235 -2.709 RESID 58 (V): H 9.312 9.312 8.970 0.342 RESID 59 (Q): N 129.498 129.498 126.465 3.033 RESID 59 (Q): HA 4.888 4.888 4.768 0.120 RESID 59 (Q): C 174.677 174.677 173.972 0.705 RESID 59 (Q): CA 55.204 55.204 54.325 0.879 RESID 59 (Q): CB 30.326 30.326 32.259 -1.933 RESID 59 (Q): H 8.907 8.907 8.238 0.669 RESID 60 (L): N 127.718 127.718 123.884 3.834 RESID 60 (L): HA 4.862 4.862 4.677 0.185 RESID 60 (L): C 177.248 177.248 177.546 -0.298 RESID 60 (L): CA 53.243 53.243 52.748 0.495 RESID 60 (L): CB 41.995 41.995 44.475 -2.480 RESID 60 (L): H 8.774 8.774 7.923 0.851 RESID 61 (S): N 112.701 112.701 115.743 -3.042 RESID 61 (S): HA 4.192 4.192 4.235 -0.043 RESID 61 (S): C 173.839 173.839 174.397 -0.558 RESID 61 (S): CA 60.890 60.890 60.178 0.712 RESID 61 (S): CB 63.642 63.642 63.846 -0.204 RESID 61 (S): H 8.792 8.792 8.700 0.092 RESID 62 (S): N 110.256 110.256 115.946 -5.690 RESID 62 (S): HA 4.770 4.770 4.672 0.098 RESID 62 (S): C 174.043 174.043 174.103 -0.060 RESID 62 (S): CA 56.839 56.839 56.637 0.202 RESID 62 (S): CB 66.356 66.356 65.937 0.419 RESID 62 (S): H 7.550 7.550 7.647 -0.097 RESID 63 (A): N 125.064 125.064 124.178 0.886 RESID 63 (A): HA 4.384 4.384 4.422 -0.038 RESID 63 (A): C 180.168 180.168 179.553 0.615 RESID 63 (A): CA 54.544 54.544 54.739 -0.195 RESID 63 (A): CB 18.284 18.284 18.764 -0.480 RESID 63 (A): H 9.151 9.151 8.577 0.574 RESID 64 (M): N 119.416 119.416 116.909 2.507 RESID 64 (M): HA 4.270 4.270 4.185 0.085 RESID 64 (M): C 178.312 178.312 177.206 1.106 RESID 64 (M): CA 58.653 58.653 58.756 -0.103 RESID 64 (M): CB 32.010 32.010 31.645 0.365 RESID 64 (M): H 8.423 8.423 8.280 0.143 RESID 65 (D): N 120.309 120.309 119.676 0.633 RESID 65 (D): HA 4.415 4.415 4.400 0.015 RESID 65 (D): C 179.109 179.109 178.144 0.965 RESID 65 (D): CA 57.239 57.239 58.347 -1.108 RESID 65 (D): CB 40.947 40.947 40.089 0.858 RESID 65 (D): H 7.984 7.984 8.773 -0.789 RESID 66 (A): N 122.883 122.883 121.805 1.078 RESID 66 (A): HA 4.027 4.027 4.158 -0.131 RESID 66 (A): C 178.172 178.172 179.638 -1.466 RESID 66 (A): CA 55.789 55.789 55.363 0.426 RESID 66 (A): CB 18.267 18.267 18.493 -0.226 RESID 66 (A): H 8.023 8.023 7.720 0.303 RESID 67 (S): N 112.975 112.975 114.672 -1.697 RESID 67 (S): HA 4.228 4.228 4.240 -0.012 RESID 67 (S): C 177.181 177.181 176.888 0.293 RESID 67 (S): CA 62.615 62.615 61.553 1.062 RESID 67 (S): CB 62.644 62.644 62.946 -0.302 RESID 67 (S): H 8.562 8.562 7.786 0.776 RESID 68 (Q): N 120.520 120.520 122.963 -2.443 RESID 68 (Q): HA 4.093 4.093 4.060 0.033 RESID 68 (Q): C 178.197 178.197 178.432 -0.235 RESID 68 (Q): CA 58.937 58.937 59.048 -0.111 RESID 68 (Q): CB 28.564 28.564 28.725 -0.161 RESID 68 (Q): H 8.175 8.175 8.338 -0.163 RESID 69 (L): N 119.631 119.631 120.387 -0.756 RESID 69 (L): HA 4.194 4.194 4.108 0.086 RESID 69 (L): C 177.898 177.898 179.310 -1.412 RESID 69 (L): CA 57.533 57.533 57.531 0.002 RESID 69 (L): CB 40.602 40.602 41.958 -1.356 RESID 69 (L): H 7.924 7.924 8.143 -0.219 RESID 70 (L): N 119.649 119.649 119.571 0.078 RESID 70 (L): HA 3.562 3.562 3.921 -0.359 RESID 70 (L): C 177.977 177.977 178.737 -0.760 RESID 70 (L): CA 59.204 59.204 57.476 1.728 RESID 70 (L): CB 41.189 41.189 41.794 -0.605 RESID 70 (L): H 8.405 8.405 7.649 0.756 RESID 71 (Q): N 116.221 116.221 119.288 -3.067 RESID 71 (Q): HA 3.938 3.938 4.175 -0.237 RESID 71 (Q): C 179.411 179.411 178.674 0.737 RESID 71 (Q): CA 59.029 59.029 58.487 0.542 RESID 71 (Q): CB 28.425 28.425 28.988 -0.563 RESID 71 (Q): H 7.768 7.768 8.523 -0.755 RESID 72 (I): N 120.460 120.460 120.461 -0.001 RESID 72 (I): HA 3.605 3.605 3.819 -0.214 RESID 72 (I): C 179.379 179.379 177.644 1.735 RESID 72 (I): CA 64.659 64.659 64.935 -0.276 RESID 72 (I): CB 38.253 38.253 38.423 -0.170 RESID 72 (I): H 7.813 7.813 8.712 -0.899 RESID 73 (L): N 117.930 117.930 119.170 -1.240 RESID 73 (L): HA 3.796 3.796 4.152 -0.356 RESID 73 (L): C 179.986 179.986 177.666 2.320 RESID 73 (L): CA 57.497 57.497 57.253 0.244 RESID 73 (L): CB 41.805 41.805 42.205 -0.400 RESID 73 (L): H 8.559 8.559 7.557 1.002 RESID 74 (Q): N 115.826 115.826 115.475 0.351 RESID 74 (Q): HA 4.078 4.078 4.209 -0.131 RESID 74 (Q): C 177.298 177.298 176.901 0.397 RESID 74 (Q): CA 58.250 58.250 57.187 1.063 RESID 74 (Q): CB 28.302 28.302 28.966 -0.664 RESID 74 (Q): H 8.532 8.532 7.559 0.973 RESID 75 (S): N 113.277 113.277 113.516 -0.239 RESID 75 (S): HA 4.507 4.507 4.345 0.162 RESID 75 (S): C 173.692 173.692 175.157 -1.465 RESID 75 (S): CA 58.407 58.407 59.824 -1.417 RESID 75 (S): CB 64.275 64.275 63.728 0.547 RESID 75 (S): H 7.440 7.440 7.606 -0.166 RESID 76 (L): N 123.030 123.030 121.787 1.243 RESID 76 (L): HA 3.987 3.987 4.362 -0.375 RESID 76 (L): C 176.401 176.401 177.644 -1.243 RESID 76 (L): CA 56.010 56.010 54.923 1.087 RESID 76 (L): CB 42.701 42.701 42.480 0.221 RESID 76 (L): H 6.786 6.786 7.278 -0.492 RESID 77 (H): N 120.900 120.900 121.535 -0.635 RESID 77 (H): HA 4.493 4.493 4.500 -0.007 RESID 77 (H): CA 53.740 53.740 58.207 -4.467 RESID 77 (H): CB 31.580 31.580 29.276 2.304 RESID 77 (H): H 8.357 8.357 8.625 -0.268 RESID 78 (P): HA 4.627 4.627 4.727 -0.100 RESID 78 (P): CA 62.448 62.448 61.511 0.937 RESID 78 (P): CB 32.844 32.844 31.075 1.769 RESID 79 (P): HA 4.231 4.231 4.176 0.055 RESID 79 (P): C 175.799 175.799 176.520 -0.721 RESID 79 (P): CA 62.624 62.624 62.859 -0.235 RESID 79 (P): CB 32.593 32.593 32.538 0.055 RESID 80 (L): N 121.651 121.651 122.094 -0.443 RESID 80 (L): HA 3.971 3.971 4.358 -0.387 RESID 80 (L): C 174.875 174.875 175.485 -0.610 RESID 80 (L): CA 56.171 56.171 54.837 1.333 RESID 80 (L): CB 42.675 42.675 42.474 0.201 RESID 80 (L): H 8.384 8.384 8.236 0.148 RESID 81 (K): N 126.172 126.172 128.362 -2.190 RESID 81 (K): HA 5.450 5.450 4.715 0.735 RESID 81 (K): C 176.310 176.310 175.038 1.272 RESID 81 (K): CA 54.328 54.328 54.970 -0.642 RESID 81 (K): CB 36.323 36.323 34.406 1.917 RESID 81 (K): H 8.042 8.042 8.339 -0.297 RESID 82 (I): N 119.954 119.954 122.363 -2.409 RESID 82 (I): HA 4.147 4.147 4.565 -0.418 RESID 82 (I): C 176.640 176.640 175.132 1.508 RESID 82 (I): CA 60.991 60.991 59.211 1.780 RESID 82 (I): CB 40.795 40.795 41.022 -0.227 RESID 82 (I): H 8.228 8.228 8.045 0.183 RESID 83 (D): N 130.602 130.602 124.994 5.608 RESID 83 (D): HA 4.362 4.362 4.331 0.031 RESID 83 (D): C 175.085 175.085 176.618 -1.533 RESID 83 (D): CA 55.748 55.748 55.947 -0.199 RESID 83 (D): CB 39.586 39.586 40.090 -0.504 RESID 83 (D): H 9.722 9.722 8.553 1.169 RESID 84 (G): N 101.547 101.547 109.946 -8.399 RESID 84 (G): C 173.949 173.949 172.871 1.078 RESID 84 (G): CA 45.247 45.247 44.978 0.269 RESID 84 (G): H 8.599 8.599 8.437 0.162 RESID 85 (K): N 120.846 120.846 118.120 2.726 RESID 85 (K): HA 4.560 4.560 4.503 0.057 RESID 85 (K): C 175.798 175.798 174.018 1.780 RESID 85 (K): CA 52.898 52.898 55.203 -2.305 RESID 85 (K): CB 32.937 32.937 33.726 -0.789 RESID 85 (K): H 7.578 7.578 7.962 -0.384 RESID 86 (T): N 119.548 119.548 114.839 4.709 RESID 86 (T): HA 4.395 4.395 4.194 0.201 RESID 86 (T): C 174.696 174.696 174.130 0.566 RESID 86 (T): CA 63.603 63.603 62.728 0.875 RESID 86 (T): CB 68.329 68.329 69.293 -0.964 RESID 86 (T): H 8.758 8.758 8.219 0.539 RESID 87 (I): N 132.086 132.086 126.907 5.179 RESID 87 (I): HA 4.528 4.528 4.237 0.291 RESID 87 (I): C 176.269 176.269 174.237 2.032 RESID 87 (I): CA 57.599 57.599 59.429 -1.830 RESID 87 (I): CB 37.170 37.170 40.299 -3.129 RESID 87 (I): H 8.407 8.407 8.999 -0.592 RESID 88 (G): N 114.226 114.226 113.170 1.056 RESID 88 (G): C 172.666 172.666 172.677 -0.011 RESID 88 (G): CA 44.208 44.208 43.699 0.509 RESID 88 (G): H 8.022 8.022 8.063 -0.041 RESID 89 (V): N 119.262 119.262 119.228 0.034 RESID 89 (V): HA 5.252 5.252 4.557 0.695 RESID 89 (V): C 174.219 174.219 174.406 -0.187 RESID 89 (V): CA 59.917 59.917 60.496 -0.579 RESID 89 (V): CB 34.792 34.792 34.798 -0.006 RESID 89 (V): H 8.459 8.459 8.337 0.122 RESID 90 (D): N 123.464 123.464 123.855 -0.391 RESID 90 (D): HA 4.676 4.676 4.733 -0.057 RESID 90 (D): C 175.613 175.613 174.715 0.898 RESID 90 (D): CA 52.689 52.689 53.006 -0.317 RESID 90 (D): CB 44.565 44.565 43.576 0.989 RESID 90 (D): H 8.387 8.387 8.161 0.226 RESID 91 (F): N 119.869 119.869 118.793 1.076 RESID 91 (F): HA 4.766 4.766 4.580 0.186 RESID 91 (F): C 176.387 176.387 176.848 -0.461 RESID 91 (F): CA 59.637 59.637 58.483 1.154 RESID 91 (F): CB 40.614 40.614 40.365 0.249 RESID 91 (F): H 9.207 9.207 8.444 0.763 RESID 92 (A): N 123.936 123.936 123.548 0.388 RESID 92 (A): HA 4.325 4.325 4.361 -0.036 RESID 92 (A): C 176.430 176.430 177.009 -0.579 RESID 92 (A): CA 52.064 52.064 53.154 -1.091 RESID 92 (A): CB 19.567 19.567 18.790 0.777 RESID 92 (A): H 8.413 8.413 8.546 -0.133 RESID 93 (K): N 121.004 121.004 124.811 -3.807 RESID 93 (K): HA 4.328 4.328 4.561 -0.233 RESID 93 (K): C 176.363 176.363 176.547 -0.184 RESID 93 (K): CA 56.167 56.167 55.186 0.981 RESID 93 (K): CB 33.446 33.446 34.858 -1.412 RESID 93 (K): H 8.467 8.467 8.525 -0.058 RESID 94 (S): N 117.296 117.296 116.674 0.622 RESID 94 (S): HA 4.324 4.324 4.458 -0.134 RESID 94 (S): C 173.081 173.081 174.407 -1.326 RESID 94 (S): CA 58.115 58.115 59.054 -0.939 RESID 94 (S): CB 63.948 63.948 63.330 0.618 RESID 94 (S): H 8.294 8.294 8.566 -0.272 N HA C CA CB H RESID 10 (D): 2.105 -0.327 0.379 -0.834 -0.826 -0.576 RESID 11 (T): 0.771 0.711 1.001 -0.487 -0.311 0.067 RESID 12 (I): 1.505 0.199 -0.315 -0.277 -0.035 -0.026 RESID 13 (I): 2.571 0.593 -0.723 -0.749 0.109 1.016 RESID 14 (L): -1.111 0.514 0.343 -1.236 0.340 0.391 RESID 15 (R): -1.475 0.411 0.435 -0.212 -0.072 1.260 RESID 16 (N): -5.034 0.118 0.658 0.416 0.499 -0.164 RESID 17 (I): -1.001 -0.431 1.258 0.771 -0.220 0.654 RESID 18 (A): 3.355 -0.215 ----- 0.580 -1.001 0.591 RESID 19 (P): ----- -0.016 0.841 1.421 0.792 ----- RESID 20 (H): -7.531 0.026 1.466 -0.319 0.257 -0.122 RESID 21 (T): 3.406 -0.272 1.022 1.414 -0.439 -0.582 RESID 22 (V): -0.083 0.393 1.838 -1.214 -0.168 0.363 RESID 23 (V): 1.934 -0.389 -0.091 1.688 0.221 0.330 RESID 24 (D): -0.425 -0.114 -0.114 -0.173 -0.219 0.118 RESID 25 (S): -2.527 0.114 0.160 -0.637 -0.913 -0.631 RESID 26 (I): 0.781 -0.136 -1.623 0.409 0.363 -0.309 RESID 27 (M): -0.183 -0.217 0.803 0.035 -0.221 0.461 RESID 28 (T): 2.651 -0.264 -0.001 1.692 -0.335 0.670 RESID 29 (A): -1.050 -0.140 0.193 -0.120 -0.170 -0.701 RESID 30 (L): -5.183 -0.021 -0.754 0.620 0.921 -0.122 RESID 31 (S): -0.059 0.137 ----- 0.116 1.043 0.219 RESID 32 (P): ----- -0.237 0.355 0.386 -1.021 ----- RESID 33 (Y): -4.314 -0.006 -0.361 -1.782 1.072 0.454 RESID 34 (A): 2.441 -0.026 0.258 -0.490 2.108 0.137 RESID 35 (S): 1.576 -0.320 -1.151 -0.235 -0.871 -0.010 RESID 36 (L): 2.023 -0.258 -1.727 0.337 1.671 -0.169 RESID 37 (A): 1.021 -0.041 0.842 -0.935 0.149 -0.022 RESID 38 (V): -2.860 0.217 ----- -0.161 -0.257 -0.123 RESID 39 (N): -1.372 0.016 0.694 -0.164 -0.314 -0.437 RESID 40 (N): -1.531 -0.101 0.290 2.315 -0.711 -0.303 RESID 41 (I): 5.267 0.259 0.105 0.348 -1.096 0.387 RESID 42 (R): -0.680 0.044 -0.061 -0.253 0.251 0.897 RESID 43 (L): 0.197 -0.336 -1.300 0.053 0.407 0.151 RESID 44 (I): -2.653 0.071 0.716 -2.626 -3.449 -1.702 RESID 45 (K): 5.003 0.219 1.274 -0.506 -0.173 0.852 RESID 46 (D): 1.848 -0.257 1.183 1.144 -0.484 0.858 RESID 47 (K): 4.397 -0.308 0.282 0.869 -0.489 0.343 RESID 48 (Q): -1.793 0.085 0.705 -0.416 -0.173 0.405 RESID 49 (T): -4.670 -0.118 2.370 0.900 1.692 0.296 RESID 50 (Q): -2.877 -0.169 0.134 -0.250 -1.407 -0.155 RESID 51 (Q): 2.285 0.102 1.429 1.038 -2.805 0.301 RESID 52 (N): 0.876 0.168 0.925 0.187 -1.827 0.124 RESID 53 (R): -3.591 -0.124 0.272 0.526 1.237 -0.543 RESID 54 (G): -1.376 ----- -0.979 0.361 ----- 0.169 RESID 55 (F): -3.720 1.024 1.059 -3.141 -0.973 -1.077 RESID 56 (A): 0.178 0.350 0.105 -1.742 0.438 0.778 RESID 57 (F): -2.789 0.445 0.871 -1.505 -1.484 0.618 RESID 58 (V): 0.080 0.264 0.235 0.610 -2.709 0.342 RESID 59 (Q): 3.033 0.120 0.705 0.879 -1.933 0.669 RESID 60 (L): 3.834 0.185 -0.298 0.495 -2.480 0.851 RESID 61 (S): -3.042 -0.043 -0.558 0.712 -0.204 0.092 RESID 62 (S): -5.690 0.098 -0.060 0.202 0.419 -0.097 RESID 63 (A): 0.886 -0.038 0.615 -0.195 -0.480 0.574 RESID 64 (M): 2.507 0.085 1.106 -0.103 0.365 0.143 RESID 65 (D): 0.633 0.015 0.965 -1.108 0.858 -0.789 RESID 66 (A): 1.078 -0.131 -1.466 0.426 -0.226 0.303 RESID 67 (S): -1.697 -0.012 0.293 1.062 -0.302 0.776 RESID 68 (Q): -2.443 0.033 -0.235 -0.111 -0.161 -0.163 RESID 69 (L): -0.756 0.086 -1.412 0.002 -1.356 -0.219 RESID 70 (L): 0.078 -0.359 -0.760 1.728 -0.605 0.756 RESID 71 (Q): -3.067 -0.237 0.737 0.542 -0.563 -0.755 RESID 72 (I): -0.001 -0.214 1.735 -0.276 -0.170 -0.899 RESID 73 (L): -1.240 -0.356 2.320 0.244 -0.400 1.002 RESID 74 (Q): 0.351 -0.131 0.397 1.063 -0.664 0.973 RESID 75 (S): -0.239 0.162 -1.465 -1.417 0.547 -0.166 RESID 76 (L): 1.243 -0.375 -1.243 1.087 0.221 -0.492 RESID 77 (H): -0.635 -0.007 ----- -4.467 2.304 -0.268 RESID 78 (P): ----- -0.100 ----- 0.937 1.769 ----- RESID 79 (P): ----- 0.055 -0.721 -0.235 0.055 ----- RESID 80 (L): -0.443 -0.387 -0.610 1.333 0.201 0.148 RESID 81 (K): -2.190 0.735 1.272 -0.642 1.917 -0.297 RESID 82 (I): -2.409 -0.418 1.508 1.780 -0.227 0.183 RESID 83 (D): 5.608 0.031 -1.533 -0.199 -0.504 1.169 RESID 84 (G): -8.399 ----- 1.078 0.269 ----- 0.162 RESID 85 (K): 2.726 0.057 1.780 -2.305 -0.789 -0.384 RESID 86 (T): 4.709 0.201 0.566 0.875 -0.964 0.539 RESID 87 (I): 5.179 0.291 2.032 -1.830 -3.129 -0.592 RESID 88 (G): 1.056 ----- -0.011 0.509 ----- -0.041 RESID 89 (V): 0.034 0.695 -0.187 -0.579 -0.006 0.122 RESID 90 (D): -0.391 -0.057 0.898 -0.317 0.989 0.226 RESID 91 (F): 1.076 0.186 -0.461 1.154 0.249 0.763 RESID 92 (A): 0.388 -0.036 -0.579 -1.091 0.777 -0.133 RESID 93 (K): -3.807 -0.233 -0.184 0.981 -1.412 -0.058 RESID 94 (S): 0.622 -0.134 -1.326 -0.939 0.618 -0.272 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 82 Average Difference: 0.159 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 89 Average Difference: -0.030 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 81 Average Difference: -0.253 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 86 Average Difference: 0.030 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 83 Average Difference: 0.221 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 82 Average Difference: -0.116 +/- 0.549 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 118.901 2.370 RESID 9 (M): HA 4.547 4.547 4.569 -0.022 RESID 9 (M): C 174.609 174.609 175.229 -0.620 RESID 9 (M): CA 55.517 55.517 55.081 0.436 RESID 9 (M): CB 31.700 31.700 33.615 -1.915 RESID 9 (M): H 8.419 8.419 7.564 0.855 RESID 10 (D): N 117.304 117.304 114.770 2.534 RESID 10 (D): HA 4.451 4.451 4.744 -0.293 RESID 10 (D): C 174.682 174.682 174.504 0.178 RESID 10 (D): CA 53.247 53.247 54.236 -0.989 RESID 10 (D): CB 40.774 40.774 41.160 -0.386 RESID 10 (D): H 7.942 7.942 8.559 -0.617 RESID 11 (T): N 114.819 114.819 113.626 1.193 RESID 11 (T): HA 5.468 5.468 4.738 0.730 RESID 11 (T): C 173.587 173.587 172.703 0.884 RESID 11 (T): CA 61.643 61.643 61.671 -0.028 RESID 11 (T): CB 71.689 71.689 71.886 -0.197 RESID 11 (T): H 7.761 7.761 7.619 0.142 RESID 12 (I): N 123.626 123.626 122.265 1.361 RESID 12 (I): HA 4.938 4.938 4.625 0.313 RESID 12 (I): C 173.746 173.746 173.973 -0.227 RESID 12 (I): CA 59.086 59.086 59.399 -0.313 RESID 12 (I): CB 41.001 41.001 40.956 0.045 RESID 12 (I): H 9.118 9.118 8.941 0.177 RESID 13 (I): N 123.263 123.263 121.429 1.834 RESID 13 (I): HA 5.166 5.166 4.646 0.520 RESID 13 (I): C 172.943 172.943 173.902 -0.959 RESID 13 (I): CA 58.488 58.488 59.450 -0.962 RESID 13 (I): CB 41.991 41.991 41.523 0.468 RESID 13 (I): H 9.259 9.259 8.106 1.153 RESID 14 (L): N 125.686 125.686 127.887 -2.201 RESID 14 (L): HA 5.174 5.174 4.520 0.654 RESID 14 (L): C 175.794 175.794 175.668 0.126 RESID 14 (L): CA 52.268 52.268 54.029 -1.761 RESID 14 (L): CB 43.162 43.162 42.502 0.660 RESID 14 (L): H 8.827 8.827 8.289 0.538 RESID 15 (R): N 120.289 120.289 121.513 -1.224 RESID 15 (R): HA 5.032 5.032 4.666 0.366 RESID 15 (R): C 175.757 175.757 175.365 0.392 RESID 15 (R): CA 54.728 54.728 54.985 -0.257 RESID 15 (R): CB 33.973 33.973 34.036 -0.063 RESID 15 (R): H 9.098 9.098 7.846 1.252 RESID 16 (N): N 115.598 115.598 120.762 -5.164 RESID 16 (N): HA 4.328 4.328 4.238 0.090 RESID 16 (N): C 174.269 174.269 173.627 0.642 RESID 16 (N): CA 54.080 54.080 53.681 0.399 RESID 16 (N): CB 38.181 38.181 37.672 0.509 RESID 16 (N): H 8.272 8.272 8.501 -0.229 RESID 17 (I): N 116.192 116.192 116.885 -0.693 RESID 17 (I): HA 3.771 3.771 4.236 -0.465 RESID 17 (I): C 176.869 176.869 175.520 1.349 RESID 17 (I): CA 59.405 59.405 58.550 0.855 RESID 17 (I): CB 37.678 37.678 38.350 -0.672 RESID 17 (I): H 7.647 7.647 7.033 0.614 RESID 18 (A): N 131.511 131.511 126.048 5.463 RESID 18 (A): HA 4.320 4.320 4.645 -0.325 RESID 18 (A): CA 51.027 51.027 50.024 1.003 RESID 18 (A): CB 17.020 17.020 18.250 -1.230 RESID 18 (A): H 9.199 9.199 8.502 0.697 RESID 19 (P): HA 4.342 4.342 4.364 -0.022 RESID 19 (P): C 176.909 176.909 176.012 0.897 RESID 19 (P): CA 65.557 65.557 64.047 1.510 RESID 19 (P): CB 32.463 32.463 31.721 0.742 RESID 20 (H): N 109.918 109.918 116.567 -6.649 RESID 20 (H): HA 4.777 4.777 4.800 -0.023 RESID 20 (H): C 175.678 175.678 173.982 1.696 RESID 20 (H): CA 55.177 55.177 54.925 0.252 RESID 20 (H): CB 30.529 30.529 30.025 0.504 RESID 20 (H): H 7.984 7.984 8.041 -0.057 RESID 21 (T): N 121.160 121.160 118.128 3.032 RESID 21 (T): HA 4.070 4.070 4.256 -0.186 RESID 21 (T): C 174.076 174.076 173.148 0.928 RESID 21 (T): CA 64.336 64.336 63.399 0.937 RESID 21 (T): CB 69.361 69.361 69.768 -0.407 RESID 21 (T): H 6.827 6.827 7.401 -0.574 RESID 22 (V): N 119.483 119.483 120.773 -1.290 RESID 22 (V): HA 4.720 4.720 4.359 0.361 RESID 22 (V): C 177.937 177.937 176.254 1.683 RESID 22 (V): CA 58.985 58.985 59.979 -0.994 RESID 22 (V): CB 34.028 34.028 34.534 -0.506 RESID 22 (V): H 8.304 8.304 8.118 0.186 RESID 23 (V): N 122.330 122.330 123.844 -1.514 RESID 23 (V): HA 3.476 3.476 3.631 -0.155 RESID 23 (V): C 177.840 177.840 177.709 0.131 RESID 23 (V): CA 67.171 67.171 65.417 1.754 RESID 23 (V): CB 31.654 31.654 31.472 0.182 RESID 23 (V): H 8.860 8.860 8.698 0.162 RESID 24 (D): N 118.929 118.929 118.491 0.438 RESID 24 (D): HA 4.324 4.324 4.359 -0.035 RESID 24 (D): C 178.139 178.139 178.478 -0.339 RESID 24 (D): CA 57.508 57.508 57.787 -0.279 RESID 24 (D): CB 40.618 40.618 40.651 -0.033 RESID 24 (D): H 8.798 8.798 8.535 0.263 RESID 25 (S): N 113.808 113.808 115.810 -2.002 RESID 25 (S): HA 4.343 4.343 4.254 0.089 RESID 25 (S): C 177.038 177.038 177.048 -0.010 RESID 25 (S): CA 61.002 61.002 61.697 -0.695 RESID 25 (S): CB 62.116 62.116 63.142 -1.026 RESID 25 (S): H 7.522 7.522 7.711 -0.189 RESID 26 (I): N 122.519 122.519 121.787 0.732 RESID 26 (I): HA 3.580 3.580 3.743 -0.163 RESID 26 (I): C 176.635 176.635 178.158 -1.523 RESID 26 (I): CA 65.165 65.165 64.692 0.474 RESID 26 (I): CB 37.504 37.504 37.103 0.401 RESID 26 (I): H 7.360 7.360 8.096 -0.736 RESID 27 (M): N 118.314 118.314 118.555 -0.241 RESID 27 (M): HA 3.923 3.923 4.245 -0.322 RESID 27 (M): C 179.299 179.299 179.086 0.213 RESID 27 (M): CA 58.969 58.969 58.760 0.209 RESID 27 (M): CB 31.962 31.962 32.279 -0.317 RESID 27 (M): H 8.071 8.071 7.591 0.480 RESID 28 (T): N 115.656 115.656 114.596 1.060 RESID 28 (T): HA 3.909 3.909 4.141 -0.232 RESID 28 (T): C 176.593 176.593 176.247 0.346 RESID 28 (T): CA 66.572 66.572 65.149 1.423 RESID 28 (T): CB 68.691 68.691 68.848 -0.157 RESID 28 (T): H 8.495 8.495 7.726 0.769 RESID 29 (A): N 122.758 122.758 123.737 -0.979 RESID 29 (A): HA 4.206 4.206 4.329 -0.123 RESID 29 (A): C 178.294 178.294 177.852 0.442 RESID 29 (A): CA 54.413 54.413 54.474 -0.061 RESID 29 (A): CB 19.139 19.139 19.171 -0.032 RESID 29 (A): H 7.502 7.502 8.170 -0.668 RESID 30 (L): N 111.753 111.753 117.358 -5.605 RESID 30 (L): HA 4.626 4.626 4.657 -0.031 RESID 30 (L): C 177.647 177.647 178.304 -0.657 RESID 30 (L): CA 55.298 55.298 54.711 0.587 RESID 30 (L): CB 43.136 43.136 42.369 0.767 RESID 30 (L): H 7.632 7.632 7.398 0.234 RESID 31 (S): N 117.879 117.879 117.628 0.251 RESID 31 (S): HA 4.593 4.593 4.498 0.095 RESID 31 (S): CA 62.769 62.769 63.157 -0.388 RESID 31 (S): CB 63.014 63.014 61.946 1.069 RESID 31 (S): H 7.959 7.959 7.650 0.309 RESID 32 (P): HA 4.167 4.167 4.383 -0.216 RESID 32 (P): C 176.529 176.529 176.286 0.243 RESID 32 (P): CA 64.668 64.668 64.082 0.586 RESID 32 (P): CB 30.522 30.522 31.705 -1.183 RESID 33 (Y): N 113.088 113.088 117.341 -4.253 RESID 33 (Y): HA 4.619 4.619 4.633 -0.014 RESID 33 (Y): C 174.870 174.870 175.312 -0.442 RESID 33 (Y): CA 56.724 56.724 58.385 -1.661 RESID 33 (Y): CB 40.679 40.679 39.728 0.951 RESID 33 (Y): H 7.763 7.763 7.276 0.487 RESID 34 (A): N 120.153 120.153 118.045 2.108 RESID 34 (A): HA 4.475 4.475 4.500 -0.025 RESID 34 (A): C 174.951 174.951 174.603 0.348 RESID 34 (A): CA 51.497 51.497 52.050 -0.553 RESID 34 (A): CB 22.465 22.465 20.282 2.183 RESID 34 (A): H 7.893 7.893 8.022 -0.129 RESID 35 (S): N 116.020 116.020 115.281 0.739 RESID 35 (S): HA 4.552 4.552 4.906 -0.354 RESID 35 (S): C 173.636 173.636 174.458 -0.822 RESID 35 (S): CA 57.074 57.074 57.899 -0.825 RESID 35 (S): CB 62.425 62.425 63.902 -1.477 RESID 35 (S): H 8.524 8.524 8.531 -0.007 RESID 36 (L): N 126.128 126.128 123.422 2.706 RESID 36 (L): HA 4.612 4.612 4.830 -0.218 RESID 36 (L): C 174.412 174.412 176.175 -1.763 RESID 36 (L): CA 53.671 53.671 53.386 0.285 RESID 36 (L): CB 44.941 44.941 43.426 1.515 RESID 36 (L): H 8.087 8.087 8.327 -0.240 RESID 37 (A): N 122.973 122.973 121.634 1.339 RESID 37 (A): HA 4.713 4.713 4.735 -0.022 RESID 37 (A): C 178.657 178.657 177.839 0.818 RESID 37 (A): CA 50.220 50.220 51.171 -0.951 RESID 37 (A): CB 21.462 21.462 21.311 0.151 RESID 37 (A): H 8.295 8.295 8.313 -0.018 RESID 38 (V): N 120.371 120.371 123.121 -2.750 RESID 38 (V): HA 3.790 3.790 3.530 0.260 RESID 38 (V): CA 66.004 66.004 65.826 0.178 RESID 38 (V): CB 31.690 31.690 31.785 -0.095 RESID 38 (V): H 8.650 8.650 8.864 -0.214 RESID 39 (N): N 114.240 114.240 114.501 -0.261 RESID 39 (N): HA 4.614 4.614 4.678 -0.064 RESID 39 (N): C 175.715 175.715 175.284 0.431 RESID 39 (N): CA 54.439 54.439 54.405 0.034 RESID 39 (N): CB 37.464 37.464 37.724 -0.259 RESID 39 (N): H 8.091 8.091 8.458 -0.367 RESID 40 (N): N 116.388 116.388 116.865 -0.477 RESID 40 (N): HA 4.864 4.864 4.925 -0.061 RESID 40 (N): C 173.459 173.459 173.766 -0.307 RESID 40 (N): CA 54.519 54.519 52.661 1.858 RESID 40 (N): CB 40.087 40.087 41.350 -1.263 RESID 40 (N): H 8.132 8.132 8.243 -0.111 RESID 41 (I): N 119.763 119.763 114.676 5.087 RESID 41 (I): HA 4.869 4.869 4.572 0.297 RESID 41 (I): C 174.445 174.445 174.141 0.304 RESID 41 (I): CA 60.182 60.182 59.274 0.908 RESID 41 (I): CB 39.408 39.408 40.633 -1.225 RESID 41 (I): H 7.685 7.685 7.443 0.242 RESID 42 (R): N 126.605 126.605 125.824 0.781 RESID 42 (R): HA 4.734 4.734 4.678 0.056 RESID 42 (R): C 174.592 174.592 174.329 0.263 RESID 42 (R): CA 54.692 54.692 54.839 -0.147 RESID 42 (R): CB 32.280 32.280 33.227 -0.947 RESID 42 (R): H 9.212 9.212 8.386 0.826 RESID 43 (L): N 127.710 127.710 127.038 0.672 RESID 43 (L): HA 4.319 4.319 4.695 -0.376 RESID 43 (L): C 175.289 175.289 176.629 -1.340 RESID 43 (L): CA 54.011 54.011 52.876 1.135 RESID 43 (L): CB 43.209 43.209 42.552 0.657 RESID 43 (L): H 8.903 8.903 8.638 0.265 RESID 44 (I): N 124.488 124.488 126.721 -2.233 RESID 44 (I): HA 4.099 4.099 4.077 0.022 RESID 44 (I): C 176.243 176.243 175.516 0.727 RESID 44 (I): CA 59.798 59.798 62.089 -2.291 RESID 44 (I): CB 35.484 35.484 38.780 -3.296 RESID 44 (I): H 6.868 6.868 8.624 -1.756 RESID 45 (K): N 129.531 129.531 125.095 4.436 RESID 45 (K): HA 4.709 4.709 4.498 0.211 RESID 45 (K): C 176.145 176.145 174.734 1.411 RESID 45 (K): CA 54.578 54.578 55.166 -0.588 RESID 45 (K): CB 35.087 35.087 35.157 -0.070 RESID 45 (K): H 9.033 9.033 8.263 0.770 RESID 46 (D): N 123.192 123.192 124.636 -1.444 RESID 46 (D): HA 4.526 4.526 4.820 -0.294 RESID 46 (D): C 177.108 177.108 176.081 1.027 RESID 46 (D): CA 53.859 53.859 53.029 0.830 RESID 46 (D): CB 42.891 42.891 43.680 -0.789 RESID 46 (D): H 8.645 8.645 8.172 0.473 RESID 47 (K): N 126.940 126.940 120.819 6.121 RESID 47 (K): HA 3.983 3.983 4.362 -0.379 RESID 47 (K): C 177.408 177.408 176.853 0.555 RESID 47 (K): CA 58.805 58.805 57.130 1.675 RESID 47 (K): CB 32.396 32.396 32.660 -0.264 RESID 47 (K): H 8.915 8.915 8.540 0.375 RESID 48 (Q): N 116.852 116.852 118.682 -1.830 RESID 48 (Q): HA 4.316 4.316 4.217 0.099 RESID 48 (Q): C 177.822 177.822 176.718 1.104 RESID 48 (Q): CA 57.946 57.946 58.484 -0.538 RESID 48 (Q): CB 29.352 29.352 29.709 -0.357 RESID 48 (Q): H 8.615 8.615 8.055 0.560 RESID 49 (T): N 108.192 108.192 112.723 -4.531 RESID 49 (T): HA 4.337 4.337 4.476 -0.139 RESID 49 (T): C 175.848 175.848 173.601 2.247 RESID 49 (T): CA 61.996 61.996 60.987 1.009 RESID 49 (T): CB 70.662 70.662 68.965 1.697 RESID 49 (T): H 8.148 8.148 8.274 -0.126 RESID 50 (Q): N 114.467 114.467 116.453 -1.986 RESID 50 (Q): HA 3.898 3.898 4.151 -0.253 RESID 50 (Q): C 174.618 174.618 174.462 0.156 RESID 50 (Q): CA 57.397 57.397 57.280 0.117 RESID 50 (Q): CB 26.124 26.124 27.068 -0.944 RESID 50 (Q): H 8.256 8.256 8.443 -0.187 RESID 51 (Q): N 116.721 116.721 113.407 3.314 RESID 51 (Q): HA 4.519 4.519 4.453 0.066 RESID 51 (Q): C 175.799 175.799 175.456 0.343 RESID 51 (Q): CA 54.428 54.428 53.627 0.801 RESID 51 (Q): CB 30.296 30.296 33.088 -2.792 RESID 51 (Q): H 7.769 7.769 7.564 0.205 RESID 52 (N): N 119.547 119.547 118.439 1.108 RESID 52 (N): HA 4.708 4.708 4.493 0.215 RESID 52 (N): C 176.894 176.894 175.686 1.208 RESID 52 (N): CA 53.998 53.998 53.730 0.268 RESID 52 (N): CB 37.331 37.331 39.102 -1.771 RESID 52 (N): H 8.830 8.830 8.682 0.148 RESID 53 (R): N 121.726 121.726 125.065 -3.339 RESID 53 (R): HA 4.203 4.203 4.349 -0.146 RESID 53 (R): C 176.564 176.564 176.261 0.303 RESID 53 (R): CA 57.098 57.098 56.496 0.602 RESID 53 (R): CB 30.886 30.886 29.601 1.285 RESID 53 (R): H 8.420 8.420 8.959 -0.539 RESID 54 (G): N 104.268 104.268 105.750 -1.482 RESID 54 (G): C 172.016 172.016 172.982 -0.966 RESID 54 (G): CA 44.902 44.902 44.450 0.452 RESID 54 (G): H 8.700 8.700 8.492 0.208 RESID 55 (F): N 114.641 114.641 118.225 -3.584 RESID 55 (F): HA 5.969 5.969 4.964 1.005 RESID 55 (F): C 174.358 174.358 173.326 1.032 RESID 55 (F): CA 53.939 53.939 56.840 -2.901 RESID 55 (F): CB 42.087 42.087 43.130 -1.043 RESID 55 (F): H 6.721 6.721 7.980 -1.259 RESID 56 (A): N 122.120 122.120 122.340 -0.220 RESID 56 (A): HA 5.095 5.095 4.745 0.350 RESID 56 (A): C 174.558 174.558 174.627 -0.069 RESID 56 (A): CA 49.927 49.927 51.538 -1.611 RESID 56 (A): CB 22.945 22.945 22.321 0.624 RESID 56 (A): H 8.979 8.979 8.251 0.728 RESID 57 (F): N 118.763 118.763 123.190 -4.427 RESID 57 (F): HA 5.511 5.511 5.019 0.492 RESID 57 (F): C 175.516 175.516 174.811 0.705 RESID 57 (F): CA 56.253 56.253 57.963 -1.710 RESID 57 (F): CB 41.611 41.611 42.478 -0.867 RESID 57 (F): H 8.778 8.778 8.302 0.476 RESID 58 (V): N 123.023 123.023 122.585 0.438 RESID 58 (V): HA 4.781 4.781 4.512 0.269 RESID 58 (V): C 173.444 173.444 173.233 0.211 RESID 58 (V): CA 61.179 61.179 60.615 0.564 RESID 58 (V): CB 33.526 33.526 35.930 -2.404 RESID 58 (V): H 9.312 9.312 8.779 0.533 RESID 59 (Q): N 129.498 129.498 125.171 4.327 RESID 59 (Q): HA 4.888 4.888 4.741 0.147 RESID 59 (Q): C 174.677 174.677 173.812 0.865 RESID 59 (Q): CA 55.204 55.204 54.229 0.975 RESID 59 (Q): CB 30.326 30.326 32.952 -2.626 RESID 59 (Q): H 8.907 8.907 8.209 0.698 RESID 60 (L): N 127.718 127.718 123.108 4.610 RESID 60 (L): HA 4.862 4.862 4.696 0.166 RESID 60 (L): C 177.248 177.248 177.749 -0.501 RESID 60 (L): CA 53.243 53.243 52.539 0.704 RESID 60 (L): CB 41.995 41.995 44.309 -2.314 RESID 60 (L): H 8.774 8.774 7.966 0.808 RESID 61 (S): N 112.701 112.701 116.789 -4.088 RESID 61 (S): HA 4.192 4.192 4.213 -0.021 RESID 61 (S): C 173.839 173.839 174.419 -0.580 RESID 61 (S): CA 60.890 60.890 60.510 0.380 RESID 61 (S): CB 63.642 63.642 63.601 0.041 RESID 61 (S): H 8.792 8.792 8.830 -0.038 RESID 62 (S): N 110.256 110.256 117.234 -6.978 RESID 62 (S): HA 4.770 4.770 4.682 0.088 RESID 62 (S): C 174.043 174.043 173.977 0.066 RESID 62 (S): CA 56.839 56.839 57.346 -0.507 RESID 62 (S): CB 66.356 66.356 65.072 1.284 RESID 62 (S): H 7.550 7.550 7.469 0.081 RESID 63 (A): N 125.064 125.064 123.954 1.110 RESID 63 (A): HA 4.384 4.384 4.252 0.132 RESID 63 (A): C 180.168 180.168 179.101 1.067 RESID 63 (A): CA 54.544 54.544 54.877 -0.333 RESID 63 (A): CB 18.284 18.284 18.875 -0.591 RESID 63 (A): H 9.151 9.151 8.520 0.631 RESID 64 (M): N 119.416 119.416 118.480 0.936 RESID 64 (M): HA 4.270 4.270 4.167 0.103 RESID 64 (M): C 178.312 178.312 176.790 1.522 RESID 64 (M): CA 58.653 58.653 59.109 -0.456 RESID 64 (M): CB 32.010 32.010 32.354 -0.344 RESID 64 (M): H 8.423 8.423 8.095 0.328 RESID 65 (D): N 120.309 120.309 118.344 1.965 RESID 65 (D): HA 4.415 4.415 4.312 0.103 RESID 65 (D): C 179.109 179.109 178.258 0.851 RESID 65 (D): CA 57.239 57.239 57.959 -0.720 RESID 65 (D): CB 40.947 40.947 39.855 1.092 RESID 65 (D): H 7.984 7.984 8.823 -0.839 RESID 66 (A): N 122.883 122.883 121.376 1.507 RESID 66 (A): HA 4.027 4.027 4.104 -0.077 RESID 66 (A): C 178.172 178.172 179.420 -1.248 RESID 66 (A): CA 55.789 55.789 55.671 0.118 RESID 66 (A): CB 18.267 18.267 18.332 -0.065 RESID 66 (A): H 8.023 8.023 7.722 0.301 RESID 67 (S): N 112.975 112.975 114.705 -1.730 RESID 67 (S): HA 4.228 4.228 4.383 -0.155 RESID 67 (S): C 177.181 177.181 177.017 0.164 RESID 67 (S): CA 62.615 62.615 61.725 0.890 RESID 67 (S): CB 62.644 62.644 62.168 0.476 RESID 67 (S): H 8.562 8.562 7.712 0.850 RESID 68 (Q): N 120.520 120.520 122.861 -2.341 RESID 68 (Q): HA 4.093 4.093 4.060 0.033 RESID 68 (Q): C 178.197 178.197 178.388 -0.191 RESID 68 (Q): CA 58.937 58.937 59.031 -0.094 RESID 68 (Q): CB 28.564 28.564 28.727 -0.163 RESID 68 (Q): H 8.175 8.175 8.430 -0.255 RESID 69 (L): N 119.631 119.631 120.340 -0.709 RESID 69 (L): HA 4.194 4.194 4.081 0.113 RESID 69 (L): C 177.898 177.898 179.136 -1.238 RESID 69 (L): CA 57.533 57.533 57.481 0.052 RESID 69 (L): CB 40.602 40.602 41.880 -1.278 RESID 69 (L): H 7.924 7.924 8.397 -0.473 RESID 70 (L): N 119.649 119.649 119.328 0.321 RESID 70 (L): HA 3.562 3.562 3.909 -0.347 RESID 70 (L): C 177.977 177.977 178.606 -0.629 RESID 70 (L): CA 59.204 59.204 57.356 1.848 RESID 70 (L): CB 41.189 41.189 41.707 -0.518 RESID 70 (L): H 8.405 8.405 7.437 0.968 RESID 71 (Q): N 116.221 116.221 119.278 -3.057 RESID 71 (Q): HA 3.938 3.938 4.150 -0.212 RESID 71 (Q): C 179.411 179.411 178.595 0.816 RESID 71 (Q): CA 59.029 59.029 58.413 0.616 RESID 71 (Q): CB 28.425 28.425 28.919 -0.494 RESID 71 (Q): H 7.768 7.768 8.141 -0.373 RESID 72 (I): N 120.460 120.460 120.462 -0.002 RESID 72 (I): HA 3.605 3.605 3.764 -0.159 RESID 72 (I): C 179.379 179.379 177.697 1.682 RESID 72 (I): CA 64.659 64.659 65.076 -0.417 RESID 72 (I): CB 38.253 38.253 38.346 -0.094 RESID 72 (I): H 7.813 7.813 8.716 -0.903 RESID 73 (L): N 117.930 117.930 118.804 -0.874 RESID 73 (L): HA 3.796 3.796 4.144 -0.348 RESID 73 (L): C 179.986 179.986 178.477 1.509 RESID 73 (L): CA 57.497 57.497 57.434 0.063 RESID 73 (L): CB 41.805 41.805 42.137 -0.332 RESID 73 (L): H 8.559 8.559 7.462 1.097 RESID 74 (Q): N 115.826 115.826 115.945 -0.119 RESID 74 (Q): HA 4.078 4.078 4.157 -0.079 RESID 74 (Q): C 177.298 177.298 176.735 0.563 RESID 74 (Q): CA 58.250 58.250 57.291 0.959 RESID 74 (Q): CB 28.302 28.302 28.887 -0.585 RESID 74 (Q): H 8.532 8.532 7.598 0.934 RESID 75 (S): N 113.277 113.277 114.355 -1.078 RESID 75 (S): HA 4.507 4.507 4.232 0.275 RESID 75 (S): C 173.692 173.692 175.346 -1.654 RESID 75 (S): CA 58.407 58.407 59.636 -1.228 RESID 75 (S): CB 64.275 64.275 63.426 0.849 RESID 75 (S): H 7.440 7.440 7.518 -0.078 RESID 76 (L): N 123.030 123.030 121.890 1.140 RESID 76 (L): HA 3.987 3.987 4.262 -0.275 RESID 76 (L): C 176.401 176.401 177.474 -1.073 RESID 76 (L): CA 56.010 56.010 54.940 1.070 RESID 76 (L): CB 42.701 42.701 42.636 0.065 RESID 76 (L): H 6.786 6.786 7.191 -0.405 RESID 77 (H): N 120.900 120.900 121.300 -0.400 RESID 77 (H): HA 4.493 4.493 4.457 0.036 RESID 77 (H): CA 53.740 53.740 58.046 -4.306 RESID 77 (H): CB 31.580 31.580 29.240 2.340 RESID 77 (H): H 8.357 8.357 8.561 -0.204 RESID 78 (P): HA 4.627 4.627 4.673 -0.046 RESID 78 (P): CA 62.448 62.448 61.633 0.815 RESID 78 (P): CB 32.844 32.844 31.375 1.469 RESID 79 (P): HA 4.231 4.231 4.181 0.050 RESID 79 (P): C 175.799 175.799 176.566 -0.767 RESID 79 (P): CA 62.624 62.624 62.853 -0.229 RESID 79 (P): CB 32.593 32.593 32.573 0.020 RESID 80 (L): N 121.651 121.651 122.174 -0.523 RESID 80 (L): HA 3.971 3.971 4.308 -0.337 RESID 80 (L): C 174.875 174.875 175.678 -0.803 RESID 80 (L): CA 56.171 56.171 54.942 1.229 RESID 80 (L): CB 42.675 42.675 42.525 0.150 RESID 80 (L): H 8.384 8.384 8.239 0.145 RESID 81 (K): N 126.172 126.172 127.896 -1.724 RESID 81 (K): HA 5.450 5.450 4.602 0.848 RESID 81 (K): C 176.310 176.310 175.092 1.218 RESID 81 (K): CA 54.328 54.328 54.877 -0.549 RESID 81 (K): CB 36.323 36.323 34.010 2.313 RESID 81 (K): H 8.042 8.042 8.390 -0.348 RESID 82 (I): N 119.954 119.954 126.344 -6.390 RESID 82 (I): HA 4.147 4.147 4.283 -0.136 RESID 82 (I): C 176.640 176.640 174.991 1.649 RESID 82 (I): CA 60.991 60.991 60.100 0.891 RESID 82 (I): CB 40.795 40.795 41.465 -0.670 RESID 82 (I): H 8.228 8.228 8.091 0.137 RESID 83 (D): N 130.602 130.602 128.127 2.475 RESID 83 (D): HA 4.362 4.362 4.309 0.053 RESID 83 (D): C 175.085 175.085 176.875 -1.790 RESID 83 (D): CA 55.748 55.748 56.691 -0.943 RESID 83 (D): CB 39.586 39.586 40.757 -1.171 RESID 83 (D): H 9.722 9.722 8.912 0.810 RESID 84 (G): N 101.547 101.547 110.406 -8.859 RESID 84 (G): C 173.949 173.949 172.731 1.218 RESID 84 (G): CA 45.247 45.247 44.908 0.339 RESID 84 (G): H 8.599 8.599 8.547 0.052 RESID 85 (K): N 120.846 120.846 118.683 2.163 RESID 85 (K): HA 4.560 4.560 4.612 -0.052 RESID 85 (K): C 175.798 175.798 173.972 1.826 RESID 85 (K): CA 52.898 52.898 55.301 -2.404 RESID 85 (K): CB 32.937 32.937 33.493 -0.556 RESID 85 (K): H 7.578 7.578 8.073 -0.495 RESID 86 (T): N 119.548 119.548 115.345 4.203 RESID 86 (T): HA 4.395 4.395 4.215 0.180 RESID 86 (T): C 174.696 174.696 174.195 0.501 RESID 86 (T): CA 63.603 63.603 63.074 0.529 RESID 86 (T): CB 68.329 68.329 69.127 -0.798 RESID 86 (T): H 8.758 8.758 8.235 0.523 RESID 87 (I): N 132.086 132.086 125.058 7.028 RESID 87 (I): HA 4.528 4.528 4.163 0.365 RESID 87 (I): C 176.269 176.269 174.446 1.823 RESID 87 (I): CA 57.599 57.599 59.727 -2.128 RESID 87 (I): CB 37.170 37.170 40.111 -2.941 RESID 87 (I): H 8.407 8.407 9.031 -0.624 RESID 88 (G): N 114.226 114.226 113.391 0.835 RESID 88 (G): C 172.666 172.666 172.743 -0.077 RESID 88 (G): CA 44.208 44.208 43.692 0.516 RESID 88 (G): H 8.022 8.022 8.061 -0.039 RESID 89 (V): N 119.262 119.262 119.053 0.209 RESID 89 (V): HA 5.252 5.252 4.324 0.928 RESID 89 (V): C 174.219 174.219 174.405 -0.186 RESID 89 (V): CA 59.917 59.917 60.577 -0.660 RESID 89 (V): CB 34.792 34.792 34.473 0.319 RESID 89 (V): H 8.459 8.459 8.352 0.107 RESID 90 (D): N 123.464 123.464 123.728 -0.264 RESID 90 (D): HA 4.676 4.676 4.723 -0.047 RESID 90 (D): C 175.613 175.613 174.708 0.905 RESID 90 (D): CA 52.689 52.689 52.985 -0.296 RESID 90 (D): CB 44.565 44.565 43.502 1.063 RESID 90 (D): H 8.387 8.387 8.041 0.346 RESID 91 (F): N 119.869 119.869 118.711 1.158 RESID 91 (F): HA 4.766 4.766 4.540 0.226 RESID 91 (F): C 176.387 176.387 176.842 -0.455 RESID 91 (F): CA 59.637 59.637 58.782 0.855 RESID 91 (F): CB 40.614 40.614 40.345 0.269 RESID 91 (F): H 9.207 9.207 8.457 0.750 RESID 92 (A): N 123.936 123.936 123.881 0.055 RESID 92 (A): HA 4.325 4.325 4.411 -0.086 RESID 92 (A): C 176.430 176.430 176.732 -0.302 RESID 92 (A): CA 52.064 52.064 52.517 -0.453 RESID 92 (A): CB 19.567 19.567 17.893 1.674 RESID 92 (A): H 8.413 8.413 8.582 -0.169 RESID 93 (K): N 121.004 121.004 124.322 -3.318 RESID 93 (K): HA 4.328 4.328 4.621 -0.293 RESID 93 (K): C 176.363 176.363 177.089 -0.726 RESID 93 (K): CA 56.167 56.167 54.925 1.242 RESID 93 (K): CB 33.446 33.446 33.819 -0.373 RESID 93 (K): H 8.467 8.467 8.324 0.143 RESID 94 (S): N 117.296 117.296 117.038 0.258 RESID 94 (S): HA 4.324 4.324 4.683 -0.359 RESID 94 (S): C 173.081 173.081 173.627 -0.546 RESID 94 (S): CA 58.115 58.115 58.100 0.015 RESID 94 (S): CB 63.948 63.948 61.307 2.641 RESID 94 (S): H 8.294 8.294 8.442 -0.148 N HA C CA CB H RESID 10 (D): 2.534 -0.293 0.178 -0.989 -0.386 -0.617 RESID 11 (T): 1.193 0.730 0.884 -0.028 -0.197 0.142 RESID 12 (I): 1.361 0.313 -0.227 -0.313 0.045 0.177 RESID 13 (I): 1.834 0.520 -0.959 -0.962 0.468 1.153 RESID 14 (L): -2.201 0.654 0.126 -1.761 0.660 0.538 RESID 15 (R): -1.224 0.366 0.392 -0.257 -0.063 1.252 RESID 16 (N): -5.164 0.090 0.642 0.399 0.509 -0.229 RESID 17 (I): -0.693 -0.465 1.349 0.855 -0.672 0.614 RESID 18 (A): 5.463 -0.325 ----- 1.003 -1.230 0.697 RESID 19 (P): ----- -0.022 0.897 1.510 0.742 ----- RESID 20 (H): -6.649 -0.023 1.696 0.252 0.504 -0.057 RESID 21 (T): 3.032 -0.186 0.928 0.937 -0.407 -0.574 RESID 22 (V): -1.290 0.361 1.683 -0.994 -0.506 0.186 RESID 23 (V): -1.514 -0.155 0.131 1.754 0.182 0.162 RESID 24 (D): 0.438 -0.035 -0.339 -0.279 -0.033 0.263 RESID 25 (S): -2.002 0.089 -0.010 -0.695 -1.026 -0.189 RESID 26 (I): 0.732 -0.163 -1.523 0.474 0.401 -0.736 RESID 27 (M): -0.241 -0.322 0.213 0.209 -0.317 0.480 RESID 28 (T): 1.060 -0.232 0.346 1.423 -0.157 0.769 RESID 29 (A): -0.979 -0.123 0.442 -0.061 -0.032 -0.668 RESID 30 (L): -5.605 -0.031 -0.657 0.587 0.767 0.234 RESID 31 (S): 0.251 0.095 ----- -0.388 1.069 0.309 RESID 32 (P): ----- -0.216 0.243 0.586 -1.183 ----- RESID 33 (Y): -4.253 -0.014 -0.442 -1.661 0.951 0.487 RESID 34 (A): 2.108 -0.025 0.348 -0.553 2.183 -0.129 RESID 35 (S): 0.739 -0.354 -0.822 -0.825 -1.477 -0.007 RESID 36 (L): 2.706 -0.218 -1.763 0.285 1.515 -0.240 RESID 37 (A): 1.339 -0.022 0.818 -0.951 0.151 -0.018 RESID 38 (V): -2.750 0.260 ----- 0.178 -0.095 -0.214 RESID 39 (N): -0.261 -0.064 0.431 0.034 -0.259 -0.367 RESID 40 (N): -0.477 -0.061 -0.307 1.858 -1.263 -0.111 RESID 41 (I): 5.087 0.297 0.304 0.908 -1.225 0.242 RESID 42 (R): 0.781 0.056 0.263 -0.147 -0.947 0.826 RESID 43 (L): 0.672 -0.376 -1.340 1.135 0.657 0.265 RESID 44 (I): -2.233 0.022 0.727 -2.291 -3.296 -1.756 RESID 45 (K): 4.436 0.211 1.411 -0.588 -0.070 0.770 RESID 46 (D): -1.444 -0.294 1.027 0.830 -0.789 0.473 RESID 47 (K): 6.121 -0.379 0.555 1.675 -0.264 0.375 RESID 48 (Q): -1.830 0.099 1.104 -0.538 -0.357 0.560 RESID 49 (T): -4.531 -0.139 2.247 1.009 1.697 -0.126 RESID 50 (Q): -1.986 -0.253 0.156 0.117 -0.944 -0.187 RESID 51 (Q): 3.314 0.066 0.343 0.801 -2.792 0.205 RESID 52 (N): 1.108 0.215 1.208 0.268 -1.771 0.148 RESID 53 (R): -3.339 -0.146 0.303 0.602 1.285 -0.539 RESID 54 (G): -1.482 ----- -0.966 0.452 ----- 0.208 RESID 55 (F): -3.584 1.005 1.032 -2.901 -1.043 -1.259 RESID 56 (A): -0.220 0.350 -0.069 -1.611 0.624 0.728 RESID 57 (F): -4.427 0.492 0.705 -1.710 -0.867 0.476 RESID 58 (V): 0.438 0.269 0.211 0.564 -2.404 0.533 RESID 59 (Q): 4.327 0.147 0.865 0.975 -2.626 0.698 RESID 60 (L): 4.610 0.166 -0.501 0.704 -2.314 0.808 RESID 61 (S): -4.088 -0.021 -0.580 0.380 0.041 -0.038 RESID 62 (S): -6.978 0.088 0.066 -0.507 1.284 0.081 RESID 63 (A): 1.110 0.132 1.067 -0.333 -0.591 0.631 RESID 64 (M): 0.936 0.103 1.522 -0.456 -0.344 0.328 RESID 65 (D): 1.965 0.103 0.851 -0.720 1.092 -0.839 RESID 66 (A): 1.507 -0.077 -1.248 0.118 -0.065 0.301 RESID 67 (S): -1.730 -0.155 0.164 0.890 0.476 0.850 RESID 68 (Q): -2.341 0.033 -0.191 -0.094 -0.163 -0.255 RESID 69 (L): -0.709 0.113 -1.238 0.052 -1.278 -0.473 RESID 70 (L): 0.321 -0.347 -0.629 1.848 -0.518 0.968 RESID 71 (Q): -3.057 -0.212 0.816 0.616 -0.494 -0.373 RESID 72 (I): -0.002 -0.159 1.682 -0.417 -0.094 -0.903 RESID 73 (L): -0.874 -0.348 1.509 0.063 -0.332 1.097 RESID 74 (Q): -0.119 -0.079 0.563 0.959 -0.585 0.934 RESID 75 (S): -1.078 0.275 -1.654 -1.228 0.849 -0.078 RESID 76 (L): 1.140 -0.275 -1.073 1.070 0.065 -0.405 RESID 77 (H): -0.400 0.036 ----- -4.306 2.340 -0.204 RESID 78 (P): ----- -0.046 ----- 0.815 1.469 ----- RESID 79 (P): ----- 0.050 -0.767 -0.229 0.020 ----- RESID 80 (L): -0.523 -0.337 -0.803 1.229 0.150 0.145 RESID 81 (K): -1.724 0.848 1.218 -0.549 2.313 -0.348 RESID 82 (I): -6.390 -0.136 1.649 0.891 -0.670 0.137 RESID 83 (D): 2.475 0.053 -1.790 -0.943 -1.171 0.810 RESID 84 (G): -8.859 ----- 1.218 0.339 ----- 0.052 RESID 85 (K): 2.163 -0.052 1.826 -2.404 -0.556 -0.495 RESID 86 (T): 4.203 0.180 0.501 0.529 -0.798 0.523 RESID 87 (I): 7.028 0.365 1.823 -2.128 -2.941 -0.624 RESID 88 (G): 0.835 ----- -0.077 0.516 ----- -0.039 RESID 89 (V): 0.209 0.928 -0.186 -0.660 0.319 0.107 RESID 90 (D): -0.264 -0.047 0.905 -0.296 1.063 0.346 RESID 91 (F): 1.158 0.226 -0.455 0.855 0.269 0.750 RESID 92 (A): 0.055 -0.086 -0.302 -0.453 1.674 -0.169 RESID 93 (K): -3.318 -0.293 -0.726 1.242 -0.373 0.143 RESID 94 (S): 0.258 -0.359 -0.546 0.015 2.641 -0.148 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 82 Average Difference: 0.237 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 89 Average Difference: -0.040 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 81 Average Difference: -0.232 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 86 Average Difference: 0.011 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 83 Average Difference: 0.162 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 82 Average Difference: -0.127 +/- 0.559 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 120.913 0.358 RESID 9 (M): HA 4.547 4.547 4.353 0.194 RESID 9 (M): C 174.609 174.609 174.814 -0.205 RESID 9 (M): CA 55.517 55.517 55.410 0.107 RESID 9 (M): CB 31.700 31.700 32.821 -1.121 RESID 9 (M): H 8.419 8.419 8.578 -0.159 RESID 10 (D): N 117.304 117.304 116.102 1.202 RESID 10 (D): HA 4.451 4.451 4.713 -0.262 RESID 10 (D): C 174.682 174.682 174.619 0.063 RESID 10 (D): CA 53.247 53.247 54.055 -0.808 RESID 10 (D): CB 40.774 40.774 40.699 0.075 RESID 10 (D): H 7.942 7.942 8.609 -0.667 RESID 11 (T): N 114.819 114.819 114.195 0.624 RESID 11 (T): HA 5.468 5.468 4.705 0.763 RESID 11 (T): C 173.587 173.587 172.567 1.020 RESID 11 (T): CA 61.643 61.643 62.086 -0.443 RESID 11 (T): CB 71.689 71.689 71.870 -0.181 RESID 11 (T): H 7.761 7.761 7.668 0.093 RESID 12 (I): N 123.626 123.626 120.633 2.993 RESID 12 (I): HA 4.938 4.938 4.785 0.153 RESID 12 (I): C 173.746 173.746 173.568 0.178 RESID 12 (I): CA 59.086 59.086 59.269 -0.183 RESID 12 (I): CB 41.001 41.001 40.595 0.406 RESID 12 (I): H 9.118 9.118 8.738 0.380 RESID 13 (I): N 123.263 123.263 120.570 2.693 RESID 13 (I): HA 5.166 5.166 4.538 0.628 RESID 13 (I): C 172.943 172.943 173.749 -0.806 RESID 13 (I): CA 58.488 58.488 58.775 -0.287 RESID 13 (I): CB 41.991 41.991 42.002 -0.011 RESID 13 (I): H 9.259 9.259 8.276 0.983 RESID 14 (L): N 125.686 125.686 125.841 -0.155 RESID 14 (L): HA 5.174 5.174 4.718 0.456 RESID 14 (L): C 175.794 175.794 175.404 0.390 RESID 14 (L): CA 52.268 52.268 53.320 -1.052 RESID 14 (L): CB 43.162 43.162 42.999 0.163 RESID 14 (L): H 8.827 8.827 8.212 0.615 RESID 15 (R): N 120.289 120.289 121.948 -1.659 RESID 15 (R): HA 5.032 5.032 4.656 0.376 RESID 15 (R): C 175.757 175.757 175.293 0.464 RESID 15 (R): CA 54.728 54.728 54.980 -0.252 RESID 15 (R): CB 33.973 33.973 34.106 -0.133 RESID 15 (R): H 9.098 9.098 7.853 1.245 RESID 16 (N): N 115.598 115.598 120.441 -4.843 RESID 16 (N): HA 4.328 4.328 4.213 0.115 RESID 16 (N): C 174.269 174.269 173.695 0.574 RESID 16 (N): CA 54.080 54.080 53.699 0.381 RESID 16 (N): CB 38.181 38.181 37.671 0.510 RESID 16 (N): H 8.272 8.272 8.481 -0.209 RESID 17 (I): N 116.192 116.192 116.643 -0.451 RESID 17 (I): HA 3.771 3.771 4.204 -0.433 RESID 17 (I): C 176.869 176.869 175.337 1.532 RESID 17 (I): CA 59.405 59.405 58.627 0.778 RESID 17 (I): CB 37.678 37.678 38.209 -0.531 RESID 17 (I): H 7.647 7.647 6.966 0.681 RESID 18 (A): N 131.511 131.511 125.748 5.763 RESID 18 (A): HA 4.320 4.320 4.691 -0.371 RESID 18 (A): CA 51.027 51.027 49.950 1.077 RESID 18 (A): CB 17.020 17.020 18.613 -1.593 RESID 18 (A): H 9.199 9.199 8.512 0.687 RESID 19 (P): HA 4.342 4.342 4.389 -0.047 RESID 19 (P): C 176.909 176.909 176.071 0.838 RESID 19 (P): CA 65.557 65.557 64.362 1.195 RESID 19 (P): CB 32.463 32.463 31.774 0.689 RESID 20 (H): N 109.918 109.918 116.960 -7.042 RESID 20 (H): HA 4.777 4.777 4.803 -0.026 RESID 20 (H): C 175.678 175.678 174.161 1.517 RESID 20 (H): CA 55.177 55.177 54.875 0.302 RESID 20 (H): CB 30.529 30.529 29.383 1.146 RESID 20 (H): H 7.984 7.984 7.988 -0.004 RESID 21 (T): N 121.160 121.160 118.334 2.826 RESID 21 (T): HA 4.070 4.070 4.288 -0.218 RESID 21 (T): C 174.076 174.076 173.115 0.961 RESID 21 (T): CA 64.336 64.336 62.781 1.555 RESID 21 (T): CB 69.361 69.361 69.351 0.010 RESID 21 (T): H 6.827 6.827 7.414 -0.587 RESID 22 (V): N 119.483 119.483 120.666 -1.183 RESID 22 (V): HA 4.720 4.720 4.436 0.284 RESID 22 (V): C 177.937 177.937 176.230 1.707 RESID 22 (V): CA 58.985 58.985 60.035 -1.050 RESID 22 (V): CB 34.028 34.028 34.938 -0.910 RESID 22 (V): H 8.304 8.304 8.102 0.202 RESID 23 (V): N 122.330 122.330 123.926 -1.596 RESID 23 (V): HA 3.476 3.476 3.579 -0.103 RESID 23 (V): C 177.840 177.840 177.825 0.015 RESID 23 (V): CA 67.171 67.171 65.924 1.248 RESID 23 (V): CB 31.654 31.654 31.484 0.170 RESID 23 (V): H 8.860 8.860 8.814 0.046 RESID 24 (D): N 118.929 118.929 119.438 -0.509 RESID 24 (D): HA 4.324 4.324 4.393 -0.069 RESID 24 (D): C 178.139 178.139 178.501 -0.362 RESID 24 (D): CA 57.508 57.508 57.747 -0.239 RESID 24 (D): CB 40.618 40.618 40.915 -0.297 RESID 24 (D): H 8.798 8.798 8.528 0.270 RESID 25 (S): N 113.808 113.808 116.216 -2.408 RESID 25 (S): HA 4.343 4.343 4.252 0.091 RESID 25 (S): C 177.038 177.038 176.986 0.052 RESID 25 (S): CA 61.002 61.002 61.405 -0.403 RESID 25 (S): CB 62.116 62.116 62.722 -0.606 RESID 25 (S): H 7.522 7.522 7.697 -0.175 RESID 26 (I): N 122.519 122.519 121.518 1.001 RESID 26 (I): HA 3.580 3.580 3.688 -0.108 RESID 26 (I): C 176.635 176.635 178.155 -1.520 RESID 26 (I): CA 65.165 65.165 64.880 0.285 RESID 26 (I): CB 37.504 37.504 37.169 0.335 RESID 26 (I): H 7.360 7.360 8.063 -0.703 RESID 27 (M): N 118.314 118.314 118.620 -0.306 RESID 27 (M): HA 3.923 3.923 4.204 -0.281 RESID 27 (M): C 179.299 179.299 178.288 1.011 RESID 27 (M): CA 58.969 58.969 58.849 0.120 RESID 27 (M): CB 31.962 31.962 32.328 -0.366 RESID 27 (M): H 8.071 8.071 7.584 0.487 RESID 28 (T): N 115.656 115.656 113.453 2.203 RESID 28 (T): HA 3.909 3.909 4.177 -0.268 RESID 28 (T): C 176.593 176.593 176.540 0.053 RESID 28 (T): CA 66.572 66.572 65.417 1.155 RESID 28 (T): CB 68.691 68.691 68.861 -0.170 RESID 28 (T): H 8.495 8.495 7.777 0.718 RESID 29 (A): N 122.758 122.758 123.400 -0.642 RESID 29 (A): HA 4.206 4.206 4.338 -0.132 RESID 29 (A): C 178.294 178.294 177.968 0.326 RESID 29 (A): CA 54.413 54.413 54.503 -0.090 RESID 29 (A): CB 19.139 19.139 19.062 0.077 RESID 29 (A): H 7.502 7.502 8.646 -1.144 RESID 30 (L): N 111.753 111.753 117.689 -5.936 RESID 30 (L): HA 4.626 4.626 4.551 0.075 RESID 30 (L): C 177.647 177.647 178.630 -0.983 RESID 30 (L): CA 55.298 55.298 54.644 0.654 RESID 30 (L): CB 43.136 43.136 42.094 1.042 RESID 30 (L): H 7.632 7.632 7.756 -0.124 RESID 31 (S): N 117.879 117.879 117.695 0.184 RESID 31 (S): HA 4.593 4.593 4.535 0.058 RESID 31 (S): CA 62.769 62.769 63.012 -0.243 RESID 31 (S): CB 63.014 63.014 62.113 0.901 RESID 31 (S): H 7.959 7.959 7.766 0.193 RESID 32 (P): HA 4.167 4.167 4.372 -0.205 RESID 32 (P): C 176.529 176.529 176.177 0.352 RESID 32 (P): CA 64.668 64.668 64.246 0.422 RESID 32 (P): CB 30.522 30.522 31.542 -1.020 RESID 33 (Y): N 113.088 113.088 117.516 -4.428 RESID 33 (Y): HA 4.619 4.619 4.607 0.012 RESID 33 (Y): C 174.870 174.870 175.149 -0.279 RESID 33 (Y): CA 56.724 56.724 58.516 -1.792 RESID 33 (Y): CB 40.679 40.679 39.712 0.967 RESID 33 (Y): H 7.763 7.763 7.287 0.476 RESID 34 (A): N 120.153 120.153 117.312 2.841 RESID 34 (A): HA 4.475 4.475 4.530 -0.055 RESID 34 (A): C 174.951 174.951 174.314 0.637 RESID 34 (A): CA 51.497 51.497 51.882 -0.385 RESID 34 (A): CB 22.465 22.465 20.113 2.352 RESID 34 (A): H 7.893 7.893 7.937 -0.044 RESID 35 (S): N 116.020 116.020 115.235 0.785 RESID 35 (S): HA 4.552 4.552 4.798 -0.246 RESID 35 (S): C 173.636 173.636 174.139 -0.503 RESID 35 (S): CA 57.074 57.074 57.963 -0.889 RESID 35 (S): CB 62.425 62.425 63.558 -1.133 RESID 35 (S): H 8.524 8.524 8.537 -0.014 RESID 36 (L): N 126.128 126.128 123.191 2.937 RESID 36 (L): HA 4.612 4.612 4.893 -0.281 RESID 36 (L): C 174.412 174.412 175.961 -1.549 RESID 36 (L): CA 53.671 53.671 53.425 0.246 RESID 36 (L): CB 44.941 44.941 43.487 1.454 RESID 36 (L): H 8.087 8.087 8.219 -0.132 RESID 37 (A): N 122.973 122.973 121.745 1.228 RESID 37 (A): HA 4.713 4.713 4.744 -0.031 RESID 37 (A): C 178.657 178.657 177.756 0.901 RESID 37 (A): CA 50.220 50.220 51.160 -0.939 RESID 37 (A): CB 21.462 21.462 21.351 0.111 RESID 37 (A): H 8.295 8.295 8.300 -0.005 RESID 38 (V): N 120.371 120.371 123.088 -2.717 RESID 38 (V): HA 3.790 3.790 3.556 0.234 RESID 38 (V): CA 66.004 66.004 66.160 -0.156 RESID 38 (V): CB 31.690 31.690 32.025 -0.335 RESID 38 (V): H 8.650 8.650 8.830 -0.180 RESID 39 (N): N 114.240 114.240 113.206 1.034 RESID 39 (N): HA 4.614 4.614 4.578 0.036 RESID 39 (N): C 175.715 175.715 174.872 0.843 RESID 39 (N): CA 54.439 54.439 54.407 0.031 RESID 39 (N): CB 37.464 37.464 37.633 -0.169 RESID 39 (N): H 8.091 8.091 8.404 -0.313 RESID 40 (N): N 116.388 116.388 117.303 -0.915 RESID 40 (N): HA 4.864 4.864 4.883 -0.019 RESID 40 (N): C 173.459 173.459 173.502 -0.043 RESID 40 (N): CA 54.519 54.519 52.763 1.756 RESID 40 (N): CB 40.087 40.087 41.351 -1.264 RESID 40 (N): H 8.132 8.132 8.239 -0.107 RESID 41 (I): N 119.763 119.763 113.623 6.140 RESID 41 (I): HA 4.869 4.869 4.658 0.211 RESID 41 (I): C 174.445 174.445 174.447 -0.002 RESID 41 (I): CA 60.182 60.182 59.615 0.567 RESID 41 (I): CB 39.408 39.408 40.702 -1.294 RESID 41 (I): H 7.685 7.685 7.320 0.365 RESID 42 (R): N 126.605 126.605 126.672 -0.067 RESID 42 (R): HA 4.734 4.734 4.686 0.048 RESID 42 (R): C 174.592 174.592 174.593 -0.001 RESID 42 (R): CA 54.692 54.692 54.921 -0.229 RESID 42 (R): CB 32.280 32.280 32.440 -0.160 RESID 42 (R): H 9.212 9.212 8.235 0.977 RESID 43 (L): N 127.710 127.710 127.988 -0.278 RESID 43 (L): HA 4.319 4.319 4.596 -0.277 RESID 43 (L): C 175.289 175.289 176.047 -0.758 RESID 43 (L): CA 54.011 54.011 53.670 0.341 RESID 43 (L): CB 43.209 43.209 42.985 0.224 RESID 43 (L): H 8.903 8.903 8.773 0.130 RESID 44 (I): N 124.488 124.488 127.912 -3.424 RESID 44 (I): HA 4.099 4.099 4.001 0.098 RESID 44 (I): C 176.243 176.243 174.720 1.523 RESID 44 (I): CA 59.798 59.798 61.994 -2.196 RESID 44 (I): CB 35.484 35.484 38.274 -2.790 RESID 44 (I): H 6.868 6.868 8.448 -1.580 RESID 45 (K): N 129.531 129.531 129.000 0.531 RESID 45 (K): HA 4.709 4.709 4.503 0.206 RESID 45 (K): C 176.145 176.145 175.563 0.582 RESID 45 (K): CA 54.578 54.578 55.729 -1.151 RESID 45 (K): CB 35.087 35.087 34.028 1.059 RESID 45 (K): H 9.033 9.033 8.399 0.634 RESID 46 (D): N 123.192 123.192 124.825 -1.633 RESID 46 (D): HA 4.526 4.526 4.843 -0.317 RESID 46 (D): C 177.108 177.108 175.211 1.897 RESID 46 (D): CA 53.859 53.859 53.399 0.460 RESID 46 (D): CB 42.891 42.891 43.345 -0.454 RESID 46 (D): H 8.645 8.645 8.147 0.498 RESID 47 (K): N 126.940 126.940 121.037 5.903 RESID 47 (K): HA 3.983 3.983 4.301 -0.318 RESID 47 (K): C 177.408 177.408 177.138 0.270 RESID 47 (K): CA 58.805 58.805 58.121 0.684 RESID 47 (K): CB 32.396 32.396 32.652 -0.256 RESID 47 (K): H 8.915 8.915 8.530 0.385 RESID 48 (Q): N 116.852 116.852 118.174 -1.322 RESID 48 (Q): HA 4.316 4.316 4.192 0.124 RESID 48 (Q): C 177.822 177.822 176.649 1.173 RESID 48 (Q): CA 57.946 57.946 58.346 -0.400 RESID 48 (Q): CB 29.352 29.352 29.098 0.254 RESID 48 (Q): H 8.615 8.615 8.310 0.305 RESID 49 (T): N 108.192 108.192 113.160 -4.968 RESID 49 (T): HA 4.337 4.337 4.446 -0.109 RESID 49 (T): C 175.848 175.848 173.736 2.112 RESID 49 (T): CA 61.996 61.996 61.044 0.952 RESID 49 (T): CB 70.662 70.662 69.033 1.629 RESID 49 (T): H 8.148 8.148 8.208 -0.060 RESID 50 (Q): N 114.467 114.467 118.628 -4.161 RESID 50 (Q): HA 3.898 3.898 4.100 -0.202 RESID 50 (Q): C 174.618 174.618 174.106 0.512 RESID 50 (Q): CA 57.397 57.397 57.240 0.157 RESID 50 (Q): CB 26.124 26.124 27.355 -1.232 RESID 50 (Q): H 8.256 8.256 8.297 -0.041 RESID 51 (Q): N 116.721 116.721 113.867 2.854 RESID 51 (Q): HA 4.519 4.519 4.439 0.080 RESID 51 (Q): C 175.799 175.799 175.279 0.520 RESID 51 (Q): CA 54.428 54.428 53.611 0.817 RESID 51 (Q): CB 30.296 30.296 33.440 -3.144 RESID 51 (Q): H 7.769 7.769 7.630 0.139 RESID 52 (N): N 119.547 119.547 119.726 -0.179 RESID 52 (N): HA 4.708 4.708 4.646 0.062 RESID 52 (N): C 176.894 176.894 175.883 1.011 RESID 52 (N): CA 53.998 53.998 53.737 0.261 RESID 52 (N): CB 37.331 37.331 39.053 -1.722 RESID 52 (N): H 8.830 8.830 8.876 -0.046 RESID 53 (R): N 121.726 121.726 125.032 -3.306 RESID 53 (R): HA 4.203 4.203 4.409 -0.206 RESID 53 (R): C 176.564 176.564 176.298 0.266 RESID 53 (R): CA 57.098 57.098 56.269 0.829 RESID 53 (R): CB 30.886 30.886 30.071 0.815 RESID 53 (R): H 8.420 8.420 8.374 0.046 RESID 54 (G): N 104.268 104.268 105.885 -1.617 RESID 54 (G): C 172.016 172.016 173.129 -1.113 RESID 54 (G): CA 44.902 44.902 44.738 0.164 RESID 54 (G): H 8.700 8.700 8.622 0.078 RESID 55 (F): N 114.641 114.641 118.075 -3.434 RESID 55 (F): HA 5.969 5.969 4.931 1.038 RESID 55 (F): C 174.358 174.358 173.198 1.160 RESID 55 (F): CA 53.939 53.939 57.153 -3.214 RESID 55 (F): CB 42.087 42.087 43.075 -0.988 RESID 55 (F): H 6.721 6.721 7.490 -0.769 RESID 56 (A): N 122.120 122.120 122.070 0.050 RESID 56 (A): HA 5.095 5.095 4.775 0.320 RESID 56 (A): C 174.558 174.558 174.533 0.025 RESID 56 (A): CA 49.927 49.927 51.531 -1.604 RESID 56 (A): CB 22.945 22.945 22.545 0.400 RESID 56 (A): H 8.979 8.979 8.236 0.743 RESID 57 (F): N 118.763 118.763 121.584 -2.821 RESID 57 (F): HA 5.511 5.511 4.869 0.642 RESID 57 (F): C 175.516 175.516 174.616 0.900 RESID 57 (F): CA 56.253 56.253 57.611 -1.358 RESID 57 (F): CB 41.611 41.611 42.675 -1.064 RESID 57 (F): H 8.778 8.778 8.022 0.756 RESID 58 (V): N 123.023 123.023 122.604 0.419 RESID 58 (V): HA 4.781 4.781 4.492 0.289 RESID 58 (V): C 173.444 173.444 174.185 -0.741 RESID 58 (V): CA 61.179 61.179 60.704 0.475 RESID 58 (V): CB 33.526 33.526 33.459 0.067 RESID 58 (V): H 9.312 9.312 8.761 0.551 RESID 59 (Q): N 129.498 129.498 124.355 5.143 RESID 59 (Q): HA 4.888 4.888 4.733 0.155 RESID 59 (Q): C 174.677 174.677 174.654 0.023 RESID 59 (Q): CA 55.204 55.204 54.799 0.405 RESID 59 (Q): CB 30.326 30.326 31.217 -0.891 RESID 59 (Q): H 8.907 8.907 8.250 0.657 RESID 60 (L): N 127.718 127.718 120.801 6.917 RESID 60 (L): HA 4.862 4.862 4.655 0.207 RESID 60 (L): C 177.248 177.248 177.559 -0.311 RESID 60 (L): CA 53.243 53.243 52.672 0.571 RESID 60 (L): CB 41.995 41.995 43.853 -1.858 RESID 60 (L): H 8.774 8.774 7.871 0.903 RESID 61 (S): N 112.701 112.701 116.131 -3.430 RESID 61 (S): HA 4.192 4.192 4.292 -0.100 RESID 61 (S): C 173.839 173.839 174.281 -0.442 RESID 61 (S): CA 60.890 60.890 60.463 0.427 RESID 61 (S): CB 63.642 63.642 63.532 0.110 RESID 61 (S): H 8.792 8.792 8.640 0.152 RESID 62 (S): N 110.256 110.256 113.596 -3.340 RESID 62 (S): HA 4.770 4.770 4.616 0.154 RESID 62 (S): C 174.043 174.043 174.151 -0.108 RESID 62 (S): CA 56.839 56.839 57.060 -0.222 RESID 62 (S): CB 66.356 66.356 64.748 1.608 RESID 62 (S): H 7.550 7.550 7.671 -0.121 RESID 63 (A): N 125.064 125.064 123.804 1.260 RESID 63 (A): HA 4.384 4.384 4.436 -0.052 RESID 63 (A): C 180.168 180.168 179.543 0.625 RESID 63 (A): CA 54.544 54.544 54.798 -0.254 RESID 63 (A): CB 18.284 18.284 18.805 -0.521 RESID 63 (A): H 9.151 9.151 8.506 0.645 RESID 64 (M): N 119.416 119.416 116.982 2.434 RESID 64 (M): HA 4.270 4.270 4.078 0.192 RESID 64 (M): C 178.312 178.312 177.284 1.028 RESID 64 (M): CA 58.653 58.653 58.745 -0.092 RESID 64 (M): CB 32.010 32.010 31.548 0.462 RESID 64 (M): H 8.423 8.423 8.254 0.169 RESID 65 (D): N 120.309 120.309 120.012 0.297 RESID 65 (D): HA 4.415 4.415 4.414 0.001 RESID 65 (D): C 179.109 179.109 177.805 1.304 RESID 65 (D): CA 57.239 57.239 58.145 -0.906 RESID 65 (D): CB 40.947 40.947 40.165 0.782 RESID 65 (D): H 7.984 7.984 8.707 -0.723 RESID 66 (A): N 122.883 122.883 122.241 0.642 RESID 66 (A): HA 4.027 4.027 4.094 -0.067 RESID 66 (A): C 178.172 178.172 179.769 -1.597 RESID 66 (A): CA 55.789 55.789 55.227 0.562 RESID 66 (A): CB 18.267 18.267 18.454 -0.187 RESID 66 (A): H 8.023 8.023 7.577 0.446 RESID 67 (S): N 112.975 112.975 114.700 -1.725 RESID 67 (S): HA 4.228 4.228 4.192 0.036 RESID 67 (S): C 177.181 177.181 176.869 0.312 RESID 67 (S): CA 62.615 62.615 62.031 0.584 RESID 67 (S): CB 62.644 62.644 63.047 -0.403 RESID 67 (S): H 8.562 8.562 7.771 0.791 RESID 68 (Q): N 120.520 120.520 122.363 -1.843 RESID 68 (Q): HA 4.093 4.093 4.049 0.044 RESID 68 (Q): C 178.197 178.197 178.362 -0.165 RESID 68 (Q): CA 58.937 58.937 59.209 -0.272 RESID 68 (Q): CB 28.564 28.564 28.729 -0.165 RESID 68 (Q): H 8.175 8.175 8.114 0.061 RESID 69 (L): N 119.631 119.631 120.228 -0.597 RESID 69 (L): HA 4.194 4.194 4.102 0.092 RESID 69 (L): C 177.898 177.898 179.293 -1.395 RESID 69 (L): CA 57.533 57.533 57.427 0.106 RESID 69 (L): CB 40.602 40.602 41.923 -1.321 RESID 69 (L): H 7.924 7.924 8.224 -0.300 RESID 70 (L): N 119.649 119.649 119.754 -0.105 RESID 70 (L): HA 3.562 3.562 3.886 -0.324 RESID 70 (L): C 177.977 177.977 178.659 -0.682 RESID 70 (L): CA 59.204 59.204 57.474 1.730 RESID 70 (L): CB 41.189 41.189 41.741 -0.552 RESID 70 (L): H 8.405 8.405 7.583 0.822 RESID 71 (Q): N 116.221 116.221 119.153 -2.932 RESID 71 (Q): HA 3.938 3.938 4.148 -0.210 RESID 71 (Q): C 179.411 179.411 178.476 0.935 RESID 71 (Q): CA 59.029 59.029 58.437 0.592 RESID 71 (Q): CB 28.425 28.425 29.005 -0.580 RESID 71 (Q): H 7.768 7.768 8.475 -0.707 RESID 72 (I): N 120.460 120.460 119.757 0.703 RESID 72 (I): HA 3.605 3.605 3.818 -0.213 RESID 72 (I): C 179.379 179.379 177.315 2.064 RESID 72 (I): CA 64.659 64.659 64.795 -0.136 RESID 72 (I): CB 38.253 38.253 38.386 -0.133 RESID 72 (I): H 7.813 7.813 8.598 -0.785 RESID 73 (L): N 117.930 117.930 118.625 -0.695 RESID 73 (L): HA 3.796 3.796 4.229 -0.433 RESID 73 (L): C 179.986 179.986 178.787 1.199 RESID 73 (L): CA 57.497 57.497 57.435 0.062 RESID 73 (L): CB 41.805 41.805 42.348 -0.543 RESID 73 (L): H 8.559 8.559 7.470 1.089 RESID 74 (Q): N 115.826 115.826 116.812 -0.986 RESID 74 (Q): HA 4.078 4.078 4.143 -0.065 RESID 74 (Q): C 177.298 177.298 176.820 0.478 RESID 74 (Q): CA 58.250 58.250 57.530 0.720 RESID 74 (Q): CB 28.302 28.302 28.603 -0.301 RESID 74 (Q): H 8.532 8.532 7.632 0.900 RESID 75 (S): N 113.277 113.277 113.408 -0.131 RESID 75 (S): HA 4.507 4.507 4.288 0.219 RESID 75 (S): C 173.692 173.692 174.846 -1.154 RESID 75 (S): CA 58.407 58.407 59.940 -1.533 RESID 75 (S): CB 64.275 64.275 63.609 0.666 RESID 75 (S): H 7.440 7.440 7.587 -0.147 RESID 76 (L): N 123.030 123.030 121.896 1.134 RESID 76 (L): HA 3.987 3.987 4.279 -0.292 RESID 76 (L): C 176.401 176.401 177.298 -0.897 RESID 76 (L): CA 56.010 56.010 55.032 0.978 RESID 76 (L): CB 42.701 42.701 42.542 0.159 RESID 76 (L): H 6.786 6.786 7.178 -0.392 RESID 77 (H): N 120.900 120.900 120.979 -0.079 RESID 77 (H): HA 4.493 4.493 4.396 0.097 RESID 77 (H): CA 53.740 53.740 58.853 -5.113 RESID 77 (H): CB 31.580 31.580 29.044 2.536 RESID 77 (H): H 8.357 8.357 8.590 -0.233 RESID 78 (P): HA 4.627 4.627 4.673 -0.046 RESID 78 (P): CA 62.448 62.448 61.421 1.027 RESID 78 (P): CB 32.844 32.844 31.397 1.447 RESID 79 (P): HA 4.231 4.231 4.333 -0.102 RESID 79 (P): C 175.799 175.799 176.544 -0.745 RESID 79 (P): CA 62.624 62.624 62.080 0.544 RESID 79 (P): CB 32.593 32.593 32.797 -0.204 RESID 80 (L): N 121.651 121.651 121.688 -0.037 RESID 80 (L): HA 3.971 3.971 4.207 -0.236 RESID 80 (L): C 174.875 174.875 175.751 -0.876 RESID 80 (L): CA 56.171 56.171 55.476 0.695 RESID 80 (L): CB 42.675 42.675 42.471 0.204 RESID 80 (L): H 8.384 8.384 8.290 0.094 RESID 81 (K): N 126.172 126.172 127.427 -1.255 RESID 81 (K): HA 5.450 5.450 4.691 0.759 RESID 81 (K): C 176.310 176.310 175.670 0.640 RESID 81 (K): CA 54.328 54.328 55.038 -0.710 RESID 81 (K): CB 36.323 36.323 33.836 2.487 RESID 81 (K): H 8.042 8.042 8.162 -0.120 RESID 82 (I): N 119.954 119.954 127.253 -7.299 RESID 82 (I): HA 4.147 4.147 4.305 -0.158 RESID 82 (I): C 176.640 176.640 174.807 1.833 RESID 82 (I): CA 60.991 60.991 60.383 0.608 RESID 82 (I): CB 40.795 40.795 42.132 -1.337 RESID 82 (I): H 8.228 8.228 8.187 0.041 RESID 83 (D): N 130.602 130.602 128.559 2.043 RESID 83 (D): HA 4.362 4.362 4.335 0.027 RESID 83 (D): C 175.085 175.085 176.903 -1.818 RESID 83 (D): CA 55.748 55.748 56.504 -0.756 RESID 83 (D): CB 39.586 39.586 40.461 -0.875 RESID 83 (D): H 9.722 9.722 8.889 0.833 RESID 84 (G): N 101.547 101.547 109.767 -8.220 RESID 84 (G): C 173.949 173.949 172.781 1.168 RESID 84 (G): CA 45.247 45.247 44.953 0.294 RESID 84 (G): H 8.599 8.599 8.565 0.034 RESID 85 (K): N 120.846 120.846 117.564 3.282 RESID 85 (K): HA 4.560 4.560 4.479 0.081 RESID 85 (K): C 175.798 175.798 173.959 1.839 RESID 85 (K): CA 52.898 52.898 55.234 -2.336 RESID 85 (K): CB 32.937 32.937 33.501 -0.563 RESID 85 (K): H 7.578 7.578 8.291 -0.713 RESID 86 (T): N 119.548 119.548 115.011 4.537 RESID 86 (T): HA 4.395 4.395 4.255 0.140 RESID 86 (T): C 174.696 174.696 174.118 0.578 RESID 86 (T): CA 63.603 63.603 62.742 0.861 RESID 86 (T): CB 68.329 68.329 69.333 -1.004 RESID 86 (T): H 8.758 8.758 8.263 0.495 RESID 87 (I): N 132.086 132.086 127.204 4.882 RESID 87 (I): HA 4.528 4.528 4.226 0.302 RESID 87 (I): C 176.269 176.269 174.114 2.155 RESID 87 (I): CA 57.599 57.599 59.431 -1.832 RESID 87 (I): CB 37.170 37.170 40.288 -3.118 RESID 87 (I): H 8.407 8.407 8.976 -0.569 RESID 88 (G): N 114.226 114.226 112.738 1.488 RESID 88 (G): C 172.666 172.666 172.657 0.009 RESID 88 (G): CA 44.208 44.208 43.443 0.765 RESID 88 (G): H 8.022 8.022 7.959 0.063 RESID 89 (V): N 119.262 119.262 118.784 0.478 RESID 89 (V): HA 5.252 5.252 4.534 0.718 RESID 89 (V): C 174.219 174.219 174.328 -0.109 RESID 89 (V): CA 59.917 59.917 60.734 -0.817 RESID 89 (V): CB 34.792 34.792 35.311 -0.519 RESID 89 (V): H 8.459 8.459 8.237 0.222 RESID 90 (D): N 123.464 123.464 124.471 -1.007 RESID 90 (D): HA 4.676 4.676 4.768 -0.092 RESID 90 (D): C 175.613 175.613 174.351 1.262 RESID 90 (D): CA 52.689 52.689 52.513 0.176 RESID 90 (D): CB 44.565 44.565 44.460 0.105 RESID 90 (D): H 8.387 8.387 8.176 0.211 RESID 91 (F): N 119.869 119.869 120.204 -0.335 RESID 91 (F): HA 4.766 4.766 4.527 0.239 RESID 91 (F): C 176.387 176.387 176.661 -0.274 RESID 91 (F): CA 59.637 59.637 58.279 1.358 RESID 91 (F): CB 40.614 40.614 40.092 0.522 RESID 91 (F): H 9.207 9.207 8.503 0.704 RESID 92 (A): N 123.936 123.936 122.940 0.996 RESID 92 (A): HA 4.325 4.325 4.301 0.024 RESID 92 (A): C 176.430 176.430 176.108 0.322 RESID 92 (A): CA 52.064 52.064 53.502 -1.438 RESID 92 (A): CB 19.567 19.567 19.089 0.478 RESID 92 (A): H 8.413 8.413 8.666 -0.253 RESID 93 (K): N 121.004 121.004 124.213 -3.209 RESID 93 (K): HA 4.328 4.328 4.421 -0.093 RESID 93 (K): C 176.363 176.363 175.606 0.757 RESID 93 (K): CA 56.167 56.167 55.931 0.236 RESID 93 (K): CB 33.446 33.446 35.758 -2.312 RESID 93 (K): H 8.467 8.467 8.383 0.084 RESID 94 (S): N 117.296 117.296 119.642 -2.346 RESID 94 (S): HA 4.324 4.324 4.475 -0.151 RESID 94 (S): C 173.081 173.081 175.235 -2.154 RESID 94 (S): CA 58.115 58.115 58.501 -0.386 RESID 94 (S): CB 63.948 63.948 63.260 0.688 RESID 94 (S): H 8.294 8.294 8.681 -0.388 N HA C CA CB H RESID 10 (D): 1.202 -0.262 0.063 -0.808 0.075 -0.667 RESID 11 (T): 0.624 0.763 1.020 -0.443 -0.181 0.093 RESID 12 (I): 2.993 0.153 0.178 -0.183 0.406 0.380 RESID 13 (I): 2.693 0.628 -0.806 -0.287 -0.011 0.983 RESID 14 (L): -0.155 0.456 0.390 -1.052 0.163 0.615 RESID 15 (R): -1.659 0.376 0.464 -0.252 -0.133 1.245 RESID 16 (N): -4.843 0.115 0.574 0.381 0.510 -0.209 RESID 17 (I): -0.451 -0.433 1.532 0.778 -0.531 0.681 RESID 18 (A): 5.763 -0.371 ----- 1.077 -1.593 0.687 RESID 19 (P): ----- -0.047 0.838 1.195 0.689 ----- RESID 20 (H): -7.042 -0.026 1.517 0.302 1.146 -0.004 RESID 21 (T): 2.826 -0.218 0.961 1.555 0.010 -0.587 RESID 22 (V): -1.183 0.284 1.707 -1.050 -0.910 0.202 RESID 23 (V): -1.596 -0.103 0.015 1.248 0.170 0.046 RESID 24 (D): -0.509 -0.069 -0.362 -0.239 -0.297 0.270 RESID 25 (S): -2.408 0.091 0.052 -0.403 -0.606 -0.175 RESID 26 (I): 1.001 -0.108 -1.520 0.285 0.335 -0.703 RESID 27 (M): -0.306 -0.281 1.011 0.120 -0.366 0.487 RESID 28 (T): 2.203 -0.268 0.053 1.155 -0.170 0.718 RESID 29 (A): -0.642 -0.132 0.326 -0.090 0.077 -1.144 RESID 30 (L): -5.936 0.075 -0.983 0.654 1.042 -0.124 RESID 31 (S): 0.184 0.058 ----- -0.243 0.901 0.193 RESID 32 (P): ----- -0.205 0.352 0.422 -1.020 ----- RESID 33 (Y): -4.428 0.012 -0.279 -1.792 0.967 0.476 RESID 34 (A): 2.841 -0.055 0.637 -0.385 2.352 -0.044 RESID 35 (S): 0.785 -0.246 -0.503 -0.889 -1.133 -0.014 RESID 36 (L): 2.937 -0.281 -1.549 0.246 1.454 -0.132 RESID 37 (A): 1.228 -0.031 0.901 -0.939 0.111 -0.005 RESID 38 (V): -2.717 0.234 ----- -0.156 -0.335 -0.180 RESID 39 (N): 1.034 0.036 0.843 0.031 -0.169 -0.313 RESID 40 (N): -0.915 -0.019 -0.043 1.756 -1.264 -0.107 RESID 41 (I): 6.140 0.211 -0.002 0.567 -1.294 0.365 RESID 42 (R): -0.067 0.048 -0.001 -0.229 -0.160 0.977 RESID 43 (L): -0.278 -0.277 -0.758 0.341 0.224 0.130 RESID 44 (I): -3.424 0.098 1.523 -2.196 -2.790 -1.580 RESID 45 (K): 0.531 0.206 0.582 -1.151 1.059 0.634 RESID 46 (D): -1.633 -0.317 1.897 0.460 -0.454 0.498 RESID 47 (K): 5.903 -0.318 0.270 0.684 -0.256 0.385 RESID 48 (Q): -1.322 0.124 1.173 -0.400 0.254 0.305 RESID 49 (T): -4.968 -0.109 2.112 0.952 1.629 -0.060 RESID 50 (Q): -4.161 -0.202 0.512 0.157 -1.232 -0.041 RESID 51 (Q): 2.854 0.080 0.520 0.817 -3.144 0.139 RESID 52 (N): -0.179 0.062 1.011 0.261 -1.722 -0.046 RESID 53 (R): -3.306 -0.206 0.266 0.829 0.815 0.046 RESID 54 (G): -1.617 ----- -1.113 0.164 ----- 0.078 RESID 55 (F): -3.434 1.038 1.160 -3.214 -0.988 -0.769 RESID 56 (A): 0.050 0.320 0.025 -1.604 0.400 0.743 RESID 57 (F): -2.821 0.642 0.900 -1.358 -1.064 0.756 RESID 58 (V): 0.419 0.289 -0.741 0.475 0.067 0.551 RESID 59 (Q): 5.143 0.155 0.023 0.405 -0.891 0.657 RESID 60 (L): 6.917 0.207 -0.311 0.571 -1.858 0.903 RESID 61 (S): -3.430 -0.100 -0.442 0.427 0.110 0.152 RESID 62 (S): -3.340 0.154 -0.108 -0.222 1.608 -0.121 RESID 63 (A): 1.260 -0.052 0.625 -0.254 -0.521 0.645 RESID 64 (M): 2.434 0.192 1.028 -0.092 0.462 0.169 RESID 65 (D): 0.297 0.001 1.304 -0.906 0.782 -0.723 RESID 66 (A): 0.642 -0.067 -1.597 0.562 -0.187 0.446 RESID 67 (S): -1.725 0.036 0.312 0.584 -0.403 0.791 RESID 68 (Q): -1.843 0.044 -0.165 -0.272 -0.165 0.061 RESID 69 (L): -0.597 0.092 -1.395 0.106 -1.321 -0.300 RESID 70 (L): -0.105 -0.324 -0.682 1.730 -0.552 0.822 RESID 71 (Q): -2.932 -0.210 0.935 0.592 -0.580 -0.707 RESID 72 (I): 0.703 -0.213 2.064 -0.136 -0.133 -0.785 RESID 73 (L): -0.695 -0.433 1.199 0.062 -0.543 1.089 RESID 74 (Q): -0.986 -0.065 0.478 0.720 -0.301 0.900 RESID 75 (S): -0.131 0.219 -1.154 -1.533 0.666 -0.147 RESID 76 (L): 1.134 -0.292 -0.897 0.978 0.159 -0.392 RESID 77 (H): -0.079 0.097 ----- -5.113 2.536 -0.233 RESID 78 (P): ----- -0.046 ----- 1.027 1.447 ----- RESID 79 (P): ----- -0.102 -0.745 0.544 -0.204 ----- RESID 80 (L): -0.037 -0.236 -0.876 0.695 0.204 0.094 RESID 81 (K): -1.255 0.759 0.640 -0.710 2.487 -0.120 RESID 82 (I): -7.299 -0.158 1.833 0.608 -1.337 0.041 RESID 83 (D): 2.043 0.027 -1.818 -0.756 -0.875 0.833 RESID 84 (G): -8.220 ----- 1.168 0.294 ----- 0.034 RESID 85 (K): 3.282 0.081 1.839 -2.336 -0.563 -0.713 RESID 86 (T): 4.537 0.140 0.578 0.861 -1.004 0.495 RESID 87 (I): 4.882 0.302 2.155 -1.832 -3.118 -0.569 RESID 88 (G): 1.488 ----- 0.009 0.765 ----- 0.063 RESID 89 (V): 0.478 0.718 -0.109 -0.817 -0.519 0.222 RESID 90 (D): -1.007 -0.092 1.262 0.176 0.105 0.211 RESID 91 (F): -0.335 0.239 -0.274 1.358 0.522 0.704 RESID 92 (A): 0.996 0.024 0.322 -1.438 0.478 -0.253 RESID 93 (K): -3.209 -0.093 0.757 0.236 -2.312 0.084 RESID 94 (S): -2.346 -0.151 -2.154 -0.386 0.688 -0.388 DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 82 Average Difference: 0.253 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 89 Average Difference: -0.041 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 81 Average Difference: -0.276 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 86 Average Difference: 0.068 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 83 Average Difference: 0.159 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 82 Average Difference: -0.117 +/- 0.535 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 127.283 -6.012 RESID 9 (M): HA 4.547 4.547 4.319 0.228 RESID 9 (M): C 174.609 174.609 174.867 -0.258 RESID 9 (M): CA 55.517 55.517 56.767 -1.250 RESID 9 (M): CB 31.700 31.700 32.548 -0.848 RESID 9 (M): H 8.419 8.419 8.209 0.210 RESID 10 (D): N 117.304 117.304 120.745 -3.441 RESID 10 (D): HA 4.451 4.451 4.784 -0.333 RESID 10 (D): C 174.682 174.682 174.403 0.279 RESID 10 (D): CA 53.247 53.247 53.752 -0.505 RESID 10 (D): CB 40.774 40.774 42.103 -1.329 RESID 10 (D): H 7.942 7.942 8.498 -0.556 RESID 11 (T): N 114.819 114.819 114.895 -0.076 RESID 11 (T): HA 5.468 5.468 4.757 0.711 RESID 11 (T): C 173.587 173.587 172.779 0.808 RESID 11 (T): CA 61.643 61.643 62.318 -0.675 RESID 11 (T): CB 71.689 71.689 71.931 -0.242 RESID 11 (T): H 7.761 7.761 7.713 0.048 RESID 12 (I): N 123.626 123.626 120.825 2.801 RESID 12 (I): HA 4.938 4.938 4.668 0.270 RESID 12 (I): C 173.746 173.746 173.519 0.227 RESID 12 (I): CA 59.086 59.086 59.461 -0.375 RESID 12 (I): CB 41.001 41.001 40.667 0.334 RESID 12 (I): H 9.118 9.118 8.632 0.486 RESID 13 (I): N 123.263 123.263 120.793 2.470 RESID 13 (I): HA 5.166 5.166 4.631 0.535 RESID 13 (I): C 172.943 172.943 173.892 -0.949 RESID 13 (I): CA 58.488 58.488 58.697 -0.209 RESID 13 (I): CB 41.991 41.991 41.873 0.117 RESID 13 (I): H 9.259 9.259 8.118 1.141 RESID 14 (L): N 125.686 125.686 126.352 -0.666 RESID 14 (L): HA 5.174 5.174 4.653 0.521 RESID 14 (L): C 175.794 175.794 175.498 0.296 RESID 14 (L): CA 52.268 52.268 53.566 -1.298 RESID 14 (L): CB 43.162 43.162 43.009 0.153 RESID 14 (L): H 8.827 8.827 8.111 0.716 RESID 15 (R): N 120.289 120.289 121.560 -1.271 RESID 15 (R): HA 5.032 5.032 4.584 0.448 RESID 15 (R): C 175.757 175.757 175.244 0.513 RESID 15 (R): CA 54.728 54.728 55.025 -0.297 RESID 15 (R): CB 33.973 33.973 33.926 0.047 RESID 15 (R): H 9.098 9.098 7.964 1.134 RESID 16 (N): N 115.598 115.598 120.588 -4.990 RESID 16 (N): HA 4.328 4.328 4.278 0.050 RESID 16 (N): C 174.269 174.269 173.640 0.629 RESID 16 (N): CA 54.080 54.080 53.653 0.427 RESID 16 (N): CB 38.181 38.181 37.697 0.484 RESID 16 (N): H 8.272 8.272 8.425 -0.153 RESID 17 (I): N 116.192 116.192 118.740 -2.548 RESID 17 (I): HA 3.771 3.771 4.228 -0.457 RESID 17 (I): C 176.869 176.869 175.744 1.125 RESID 17 (I): CA 59.405 59.405 58.580 0.825 RESID 17 (I): CB 37.678 37.678 37.552 0.126 RESID 17 (I): H 7.647 7.647 7.022 0.625 RESID 18 (A): N 131.511 131.511 130.747 0.764 RESID 18 (A): HA 4.320 4.320 4.492 -0.172 RESID 18 (A): CA 51.027 51.027 50.749 0.278 RESID 18 (A): CB 17.020 17.020 18.008 -0.988 RESID 18 (A): H 9.199 9.199 8.659 0.540 RESID 19 (P): HA 4.342 4.342 4.392 -0.050 RESID 19 (P): C 176.909 176.909 175.938 0.971 RESID 19 (P): CA 65.557 65.557 63.953 1.604 RESID 19 (P): CB 32.463 32.463 31.751 0.712 RESID 20 (H): N 109.918 109.918 115.823 -5.905 RESID 20 (H): HA 4.777 4.777 4.675 0.102 RESID 20 (H): C 175.678 175.678 174.158 1.520 RESID 20 (H): CA 55.177 55.177 55.127 0.050 RESID 20 (H): CB 30.529 30.529 29.273 1.256 RESID 20 (H): H 7.984 7.984 8.015 -0.031 RESID 21 (T): N 121.160 121.160 117.227 3.933 RESID 21 (T): HA 4.070 4.070 4.237 -0.167 RESID 21 (T): C 174.076 174.076 173.768 0.308 RESID 21 (T): CA 64.336 64.336 63.205 1.131 RESID 21 (T): CB 69.361 69.361 69.681 -0.320 RESID 21 (T): H 6.827 6.827 7.416 -0.589 RESID 22 (V): N 119.483 119.483 120.697 -1.214 RESID 22 (V): HA 4.720 4.720 4.395 0.325 RESID 22 (V): C 177.937 177.937 176.174 1.763 RESID 22 (V): CA 58.985 58.985 59.949 -0.964 RESID 22 (V): CB 34.028 34.028 35.194 -1.166 RESID 22 (V): H 8.304 8.304 8.025 0.279 RESID 23 (V): N 122.330 122.330 123.817 -1.487 RESID 23 (V): HA 3.476 3.476 3.618 -0.142 RESID 23 (V): C 177.840 177.840 177.594 0.246 RESID 23 (V): CA 67.171 67.171 65.775 1.396 RESID 23 (V): CB 31.654 31.654 31.531 0.123 RESID 23 (V): H 8.860 8.860 8.861 -0.001 RESID 24 (D): N 118.929 118.929 118.818 0.111 RESID 24 (D): HA 4.324 4.324 4.475 -0.151 RESID 24 (D): C 178.139 178.139 178.635 -0.496 RESID 24 (D): CA 57.508 57.508 57.434 0.074 RESID 24 (D): CB 40.618 40.618 40.680 -0.062 RESID 24 (D): H 8.798 8.798 8.620 0.178 RESID 25 (S): N 113.808 113.808 115.646 -1.838 RESID 25 (S): HA 4.343 4.343 4.341 0.002 RESID 25 (S): C 177.038 177.038 176.658 0.380 RESID 25 (S): CA 61.002 61.002 61.537 -0.535 RESID 25 (S): CB 62.116 62.116 63.181 -1.065 RESID 25 (S): H 7.522 7.522 8.293 -0.771 RESID 26 (I): N 122.519 122.519 120.726 1.793 RESID 26 (I): HA 3.580 3.580 3.915 -0.335 RESID 26 (I): C 176.635 176.635 177.213 -0.578 RESID 26 (I): CA 65.165 65.165 61.114 4.051 RESID 26 (I): CB 37.504 37.504 36.416 1.088 RESID 26 (I): H 7.360 7.360 7.813 -0.453 RESID 27 (M): N 118.314 118.314 120.099 -1.785 RESID 27 (M): HA 3.923 3.923 4.232 -0.309 RESID 27 (M): C 179.299 179.299 178.929 0.370 RESID 27 (M): CA 58.969 58.969 58.984 -0.015 RESID 27 (M): CB 31.962 31.962 32.075 -0.114 RESID 27 (M): H 8.071 8.071 7.917 0.154 RESID 28 (T): N 115.656 115.656 113.799 1.857 RESID 28 (T): HA 3.909 3.909 4.191 -0.282 RESID 28 (T): C 176.593 176.593 176.159 0.434 RESID 28 (T): CA 66.572 66.572 65.015 1.557 RESID 28 (T): CB 68.691 68.691 68.281 0.410 RESID 28 (T): H 8.495 8.495 7.827 0.668 RESID 29 (A): N 122.758 122.758 123.610 -0.852 RESID 29 (A): HA 4.206 4.206 4.344 -0.138 RESID 29 (A): C 178.294 178.294 178.050 0.244 RESID 29 (A): CA 54.413 54.413 54.446 -0.033 RESID 29 (A): CB 19.139 19.139 18.758 0.381 RESID 29 (A): H 7.502 7.502 7.651 -0.149 RESID 30 (L): N 111.753 111.753 118.038 -6.285 RESID 30 (L): HA 4.626 4.626 4.627 -0.001 RESID 30 (L): C 177.647 177.647 178.333 -0.686 RESID 30 (L): CA 55.298 55.298 54.359 0.939 RESID 30 (L): CB 43.136 43.136 42.068 1.068 RESID 30 (L): H 7.632 7.632 7.542 0.090 RESID 31 (S): N 117.879 117.879 117.540 0.339 RESID 31 (S): HA 4.593 4.593 4.466 0.127 RESID 31 (S): CA 62.769 62.769 62.730 0.039 RESID 31 (S): CB 63.014 63.014 61.456 1.558 RESID 31 (S): H 7.959 7.959 7.535 0.424 RESID 32 (P): HA 4.167 4.167 4.433 -0.266 RESID 32 (P): C 176.529 176.529 176.779 -0.250 RESID 32 (P): CA 64.668 64.668 64.626 0.042 RESID 32 (P): CB 30.522 30.522 31.408 -0.886 RESID 33 (Y): N 113.088 113.088 117.662 -4.574 RESID 33 (Y): HA 4.619 4.619 4.637 -0.018 RESID 33 (Y): C 174.870 174.870 175.235 -0.365 RESID 33 (Y): CA 56.724 56.724 58.985 -2.261 RESID 33 (Y): CB 40.679 40.679 39.324 1.355 RESID 33 (Y): H 7.763 7.763 7.843 -0.080 RESID 34 (A): N 120.153 120.153 118.261 1.892 RESID 34 (A): HA 4.475 4.475 4.562 -0.087 RESID 34 (A): C 174.951 174.951 174.687 0.264 RESID 34 (A): CA 51.497 51.497 51.834 -0.337 RESID 34 (A): CB 22.465 22.465 20.567 1.897 RESID 34 (A): H 7.893 7.893 7.599 0.294 RESID 35 (S): N 116.020 116.020 115.305 0.715 RESID 35 (S): HA 4.552 4.552 4.814 -0.262 RESID 35 (S): C 173.636 173.636 174.643 -1.007 RESID 35 (S): CA 57.074 57.074 57.722 -0.648 RESID 35 (S): CB 62.425 62.425 63.361 -0.936 RESID 35 (S): H 8.524 8.524 8.454 0.070 RESID 36 (L): N 126.128 126.128 123.098 3.030 RESID 36 (L): HA 4.612 4.612 4.856 -0.244 RESID 36 (L): C 174.412 174.412 176.464 -2.052 RESID 36 (L): CA 53.671 53.671 53.540 0.131 RESID 36 (L): CB 44.941 44.941 43.409 1.532 RESID 36 (L): H 8.087 8.087 8.260 -0.173 RESID 37 (A): N 122.973 122.973 122.024 0.949 RESID 37 (A): HA 4.713 4.713 4.664 0.049 RESID 37 (A): C 178.657 178.657 178.028 0.629 RESID 37 (A): CA 50.220 50.220 51.515 -1.295 RESID 37 (A): CB 21.462 21.462 21.325 0.137 RESID 37 (A): H 8.295 8.295 8.298 -0.003 RESID 38 (V): N 120.371 120.371 123.147 -2.776 RESID 38 (V): HA 3.790 3.790 3.640 0.150 RESID 38 (V): CA 66.004 66.004 65.822 0.182 RESID 38 (V): CB 31.690 31.690 31.784 -0.094 RESID 38 (V): H 8.650 8.650 8.841 -0.191 RESID 39 (N): N 114.240 114.240 115.529 -1.289 RESID 39 (N): HA 4.614 4.614 4.607 0.007 RESID 39 (N): C 175.715 175.715 175.161 0.554 RESID 39 (N): CA 54.439 54.439 54.511 -0.072 RESID 39 (N): CB 37.464 37.464 37.672 -0.208 RESID 39 (N): H 8.091 8.091 8.496 -0.406 RESID 40 (N): N 116.388 116.388 117.825 -1.437 RESID 40 (N): HA 4.864 4.864 4.943 -0.079 RESID 40 (N): C 173.459 173.459 173.086 0.373 RESID 40 (N): CA 54.519 54.519 52.230 2.289 RESID 40 (N): CB 40.087 40.087 40.770 -0.683 RESID 40 (N): H 8.132 8.132 8.416 -0.284 RESID 41 (I): N 119.763 119.763 114.555 5.208 RESID 41 (I): HA 4.869 4.869 4.864 0.005 RESID 41 (I): C 174.445 174.445 174.371 0.074 RESID 41 (I): CA 60.182 60.182 59.808 0.374 RESID 41 (I): CB 39.408 39.408 40.627 -1.219 RESID 41 (I): H 7.685 7.685 7.308 0.377 RESID 42 (R): N 126.605 126.605 126.053 0.552 RESID 42 (R): HA 4.734 4.734 4.718 0.016 RESID 42 (R): C 174.592 174.592 174.110 0.482 RESID 42 (R): CA 54.692 54.692 54.752 -0.060 RESID 42 (R): CB 32.280 32.280 34.756 -2.476 RESID 42 (R): H 9.212 9.212 8.251 0.961 RESID 43 (L): N 127.710 127.710 125.566 2.144 RESID 43 (L): HA 4.319 4.319 4.693 -0.374 RESID 43 (L): C 175.289 175.289 176.064 -0.775 RESID 43 (L): CA 54.011 54.011 52.983 1.028 RESID 43 (L): CB 43.209 43.209 43.052 0.157 RESID 43 (L): H 8.903 8.903 8.660 0.243 RESID 44 (I): N 124.488 124.488 127.964 -3.476 RESID 44 (I): HA 4.099 4.099 3.983 0.116 RESID 44 (I): C 176.243 176.243 174.673 1.570 RESID 44 (I): CA 59.798 59.798 62.001 -2.203 RESID 44 (I): CB 35.484 35.484 38.047 -2.563 RESID 44 (I): H 6.868 6.868 8.748 -1.880 RESID 45 (K): N 129.531 129.531 128.446 1.085 RESID 45 (K): HA 4.709 4.709 4.478 0.231 RESID 45 (K): C 176.145 176.145 175.075 1.070 RESID 45 (K): CA 54.578 54.578 55.623 -1.045 RESID 45 (K): CB 35.087 35.087 33.666 1.421 RESID 45 (K): H 9.033 9.033 8.140 0.893 RESID 46 (D): N 123.192 123.192 126.081 -2.889 RESID 46 (D): HA 4.526 4.526 4.842 -0.316 RESID 46 (D): C 177.108 177.108 175.111 1.997 RESID 46 (D): CA 53.859 53.859 53.277 0.582 RESID 46 (D): CB 42.891 42.891 43.158 -0.267 RESID 46 (D): H 8.645 8.645 8.232 0.413 RESID 47 (K): N 126.940 126.940 121.338 5.602 RESID 47 (K): HA 3.983 3.983 4.288 -0.305 RESID 47 (K): C 177.408 177.408 176.428 0.980 RESID 47 (K): CA 58.805 58.805 57.865 0.940 RESID 47 (K): CB 32.396 32.396 32.728 -0.333 RESID 47 (K): H 8.915 8.915 8.527 0.388 RESID 48 (Q): N 116.852 116.852 117.732 -0.880 RESID 48 (Q): HA 4.316 4.316 4.232 0.084 RESID 48 (Q): C 177.822 177.822 176.883 0.939 RESID 48 (Q): CA 57.946 57.946 58.260 -0.314 RESID 48 (Q): CB 29.352 29.352 28.999 0.353 RESID 48 (Q): H 8.615 8.615 8.235 0.380 RESID 49 (T): N 108.192 108.192 110.178 -1.986 RESID 49 (T): HA 4.337 4.337 4.450 -0.113 RESID 49 (T): C 175.848 175.848 174.921 0.927 RESID 49 (T): CA 61.996 61.996 61.590 0.406 RESID 49 (T): CB 70.662 70.662 69.053 1.609 RESID 49 (T): H 8.148 8.148 8.057 0.091 RESID 50 (Q): N 114.467 114.467 118.453 -3.986 RESID 50 (Q): HA 3.898 3.898 3.984 -0.086 RESID 50 (Q): C 174.618 174.618 173.853 0.765 RESID 50 (Q): CA 57.397 57.397 57.708 -0.311 RESID 50 (Q): CB 26.124 26.124 26.997 -0.873 RESID 50 (Q): H 8.256 8.256 8.306 -0.050 RESID 51 (Q): N 116.721 116.721 111.113 5.608 RESID 51 (Q): HA 4.519 4.519 4.450 0.069 RESID 51 (Q): C 175.799 175.799 173.843 1.956 RESID 51 (Q): CA 54.428 54.428 53.921 0.507 RESID 51 (Q): CB 30.296 30.296 31.108 -0.812 RESID 51 (Q): H 7.769 7.769 7.444 0.325 RESID 52 (N): N 119.547 119.547 118.738 0.809 RESID 52 (N): HA 4.708 4.708 4.674 0.034 RESID 52 (N): C 176.894 176.894 176.384 0.510 RESID 52 (N): CA 53.998 53.998 53.879 0.119 RESID 52 (N): CB 37.331 37.331 38.769 -1.438 RESID 52 (N): H 8.830 8.830 8.787 0.043 RESID 53 (R): N 121.726 121.726 125.477 -3.751 RESID 53 (R): HA 4.203 4.203 4.213 -0.010 RESID 53 (R): C 176.564 176.564 176.666 -0.102 RESID 53 (R): CA 57.098 57.098 56.227 0.871 RESID 53 (R): CB 30.886 30.886 29.860 1.026 RESID 53 (R): H 8.420 8.420 8.460 -0.040 RESID 54 (G): N 104.268 104.268 106.394 -2.126 RESID 54 (G): C 172.016 172.016 172.909 -0.893 RESID 54 (G): CA 44.902 44.902 44.691 0.211 RESID 54 (G): H 8.700 8.700 8.439 0.261 RESID 55 (F): N 114.641 114.641 118.105 -3.464 RESID 55 (F): HA 5.969 5.969 5.027 0.942 RESID 55 (F): C 174.358 174.358 173.795 0.563 RESID 55 (F): CA 53.939 53.939 56.882 -2.943 RESID 55 (F): CB 42.087 42.087 42.930 -0.843 RESID 55 (F): H 6.721 6.721 7.621 -0.900 RESID 56 (A): N 122.120 122.120 123.484 -1.364 RESID 56 (A): HA 5.095 5.095 4.788 0.307 RESID 56 (A): C 174.558 174.558 174.814 -0.256 RESID 56 (A): CA 49.927 49.927 51.305 -1.378 RESID 56 (A): CB 22.945 22.945 22.409 0.536 RESID 56 (A): H 8.979 8.979 8.290 0.689 RESID 57 (F): N 118.763 118.763 122.340 -3.577 RESID 57 (F): HA 5.511 5.511 4.808 0.703 RESID 57 (F): C 175.516 175.516 174.692 0.824 RESID 57 (F): CA 56.253 56.253 58.006 -1.753 RESID 57 (F): CB 41.611 41.611 42.076 -0.465 RESID 57 (F): H 8.778 8.778 8.243 0.535 RESID 58 (V): N 123.023 123.023 122.189 0.834 RESID 58 (V): HA 4.781 4.781 4.513 0.268 RESID 58 (V): C 173.444 173.444 173.607 -0.163 RESID 58 (V): CA 61.179 61.179 61.039 0.140 RESID 58 (V): CB 33.526 33.526 34.324 -0.798 RESID 58 (V): H 9.312 9.312 8.567 0.745 RESID 59 (Q): N 129.498 129.498 125.015 4.483 RESID 59 (Q): HA 4.888 4.888 4.700 0.188 RESID 59 (Q): C 174.677 174.677 174.052 0.625 RESID 59 (Q): CA 55.204 55.204 54.551 0.653 RESID 59 (Q): CB 30.326 30.326 32.121 -1.795 RESID 59 (Q): H 8.907 8.907 8.384 0.523 RESID 60 (L): N 127.718 127.718 122.555 5.163 RESID 60 (L): HA 4.862 4.862 4.773 0.089 RESID 60 (L): C 177.248 177.248 177.371 -0.123 RESID 60 (L): CA 53.243 53.243 52.727 0.515 RESID 60 (L): CB 41.995 41.995 44.920 -2.925 RESID 60 (L): H 8.774 8.774 7.794 0.980 RESID 61 (S): N 112.701 112.701 116.094 -3.393 RESID 61 (S): HA 4.192 4.192 4.242 -0.050 RESID 61 (S): C 173.839 173.839 174.632 -0.793 RESID 61 (S): CA 60.890 60.890 60.890 0.000 RESID 61 (S): CB 63.642 63.642 63.588 0.054 RESID 61 (S): H 8.792 8.792 8.963 -0.171 RESID 62 (S): N 110.256 110.256 115.229 -4.973 RESID 62 (S): HA 4.770 4.770 4.846 -0.076 RESID 62 (S): C 174.043 174.043 174.778 -0.735 RESID 62 (S): CA 56.839 56.839 57.231 -0.392 RESID 62 (S): CB 66.356 66.356 66.077 0.279 RESID 62 (S): H 7.550 7.550 7.819 -0.269 RESID 63 (A): N 125.064 125.064 123.306 1.758 RESID 63 (A): HA 4.384 4.384 4.397 -0.013 RESID 63 (A): C 180.168 180.168 179.442 0.726 RESID 63 (A): CA 54.544 54.544 54.758 -0.214 RESID 63 (A): CB 18.284 18.284 18.765 -0.481 RESID 63 (A): H 9.151 9.151 8.581 0.570 RESID 64 (M): N 119.416 119.416 116.297 3.119 RESID 64 (M): HA 4.270 4.270 4.435 -0.165 RESID 64 (M): C 178.312 178.312 177.345 0.967 RESID 64 (M): CA 58.653 58.653 58.278 0.375 RESID 64 (M): CB 32.010 32.010 32.184 -0.174 RESID 64 (M): H 8.423 8.423 8.243 0.180 RESID 65 (D): N 120.309 120.309 120.361 -0.052 RESID 65 (D): HA 4.415 4.415 4.453 -0.038 RESID 65 (D): C 179.109 179.109 177.720 1.389 RESID 65 (D): CA 57.239 57.239 58.259 -1.020 RESID 65 (D): CB 40.947 40.947 40.276 0.671 RESID 65 (D): H 7.984 7.984 8.678 -0.694 RESID 66 (A): N 122.883 122.883 122.012 0.871 RESID 66 (A): HA 4.027 4.027 4.111 -0.084 RESID 66 (A): C 178.172 178.172 179.780 -1.608 RESID 66 (A): CA 55.789 55.789 55.405 0.384 RESID 66 (A): CB 18.267 18.267 18.448 -0.181 RESID 66 (A): H 8.023 8.023 7.551 0.472 RESID 67 (S): N 112.975 112.975 113.818 -0.843 RESID 67 (S): HA 4.228 4.228 4.279 -0.051 RESID 67 (S): C 177.181 177.181 176.803 0.378 RESID 67 (S): CA 62.615 62.615 61.790 0.825 RESID 67 (S): CB 62.644 62.644 62.488 0.156 RESID 67 (S): H 8.562 8.562 7.888 0.674 RESID 68 (Q): N 120.520 120.520 122.793 -2.273 RESID 68 (Q): HA 4.093 4.093 4.025 0.068 RESID 68 (Q): C 178.197 178.197 178.329 -0.132 RESID 68 (Q): CA 58.937 58.937 59.220 -0.283 RESID 68 (Q): CB 28.564 28.564 28.802 -0.238 RESID 68 (Q): H 8.175 8.175 7.886 0.289 RESID 69 (L): N 119.631 119.631 120.367 -0.736 RESID 69 (L): HA 4.194 4.194 4.091 0.103 RESID 69 (L): C 177.898 177.898 179.177 -1.279 RESID 69 (L): CA 57.533 57.533 57.546 -0.013 RESID 69 (L): CB 40.602 40.602 41.947 -1.345 RESID 69 (L): H 7.924 7.924 8.693 -0.769 RESID 70 (L): N 119.649 119.649 119.744 -0.095 RESID 70 (L): HA 3.562 3.562 3.929 -0.367 RESID 70 (L): C 177.977 177.977 178.444 -0.467 RESID 70 (L): CA 59.204 59.204 57.831 1.373 RESID 70 (L): CB 41.189 41.189 41.903 -0.714 RESID 70 (L): H 8.405 8.405 7.686 0.719 RESID 71 (Q): N 116.221 116.221 118.981 -2.760 RESID 71 (Q): HA 3.938 3.938 4.132 -0.194 RESID 71 (Q): C 179.411 179.411 178.574 0.837 RESID 71 (Q): CA 59.029 59.029 58.467 0.562 RESID 71 (Q): CB 28.425 28.425 28.870 -0.446 RESID 71 (Q): H 7.768 7.768 8.142 -0.374 RESID 72 (I): N 120.460 120.460 120.606 -0.146 RESID 72 (I): HA 3.605 3.605 3.753 -0.148 RESID 72 (I): C 179.379 179.379 177.804 1.575 RESID 72 (I): CA 64.659 64.659 65.159 -0.500 RESID 72 (I): CB 38.253 38.253 38.311 -0.058 RESID 72 (I): H 7.813 7.813 8.719 -0.906 RESID 73 (L): N 117.930 117.930 118.834 -0.904 RESID 73 (L): HA 3.796 3.796 4.135 -0.339 RESID 73 (L): C 179.986 179.986 178.778 1.208 RESID 73 (L): CA 57.497 57.497 57.646 -0.149 RESID 73 (L): CB 41.805 41.805 42.157 -0.352 RESID 73 (L): H 8.559 8.559 7.464 1.095 RESID 74 (Q): N 115.826 115.826 116.311 -0.485 RESID 74 (Q): HA 4.078 4.078 4.159 -0.081 RESID 74 (Q): C 177.298 177.298 176.802 0.496 RESID 74 (Q): CA 58.250 58.250 57.379 0.871 RESID 74 (Q): CB 28.302 28.302 28.748 -0.446 RESID 74 (Q): H 8.532 8.532 7.643 0.889 RESID 75 (S): N 113.277 113.277 113.433 -0.156 RESID 75 (S): HA 4.507 4.507 4.283 0.224 RESID 75 (S): C 173.692 173.692 175.115 -1.423 RESID 75 (S): CA 58.407 58.407 59.217 -0.810 RESID 75 (S): CB 64.275 64.275 63.626 0.649 RESID 75 (S): H 7.440 7.440 7.556 -0.116 RESID 76 (L): N 123.030 123.030 121.760 1.270 RESID 76 (L): HA 3.987 3.987 4.292 -0.305 RESID 76 (L): C 176.401 176.401 177.568 -1.167 RESID 76 (L): CA 56.010 56.010 54.803 1.207 RESID 76 (L): CB 42.701 42.701 42.629 0.072 RESID 76 (L): H 6.786 6.786 7.167 -0.381 RESID 77 (H): N 120.900 120.900 120.968 -0.068 RESID 77 (H): HA 4.493 4.493 4.456 0.037 RESID 77 (H): CA 53.740 53.740 58.696 -4.956 RESID 77 (H): CB 31.580 31.580 29.014 2.566 RESID 77 (H): H 8.357 8.357 8.605 -0.248 RESID 78 (P): HA 4.627 4.627 4.683 -0.056 RESID 78 (P): CA 62.448 62.448 61.603 0.845 RESID 78 (P): CB 32.844 32.844 31.433 1.411 RESID 79 (P): HA 4.231 4.231 4.167 0.064 RESID 79 (P): C 175.799 175.799 176.550 -0.751 RESID 79 (P): CA 62.624 62.624 62.868 -0.244 RESID 79 (P): CB 32.593 32.593 32.556 0.037 RESID 80 (L): N 121.651 121.651 122.184 -0.533 RESID 80 (L): HA 3.971 3.971 4.333 -0.362 RESID 80 (L): C 174.875 174.875 175.640 -0.765 RESID 80 (L): CA 56.171 56.171 54.843 1.328 RESID 80 (L): CB 42.675 42.675 42.543 0.132 RESID 80 (L): H 8.384 8.384 8.236 0.148 RESID 81 (K): N 126.172 126.172 127.799 -1.627 RESID 81 (K): HA 5.450 5.450 4.585 0.865 RESID 81 (K): C 176.310 176.310 174.789 1.521 RESID 81 (K): CA 54.328 54.328 54.773 -0.445 RESID 81 (K): CB 36.323 36.323 34.106 2.217 RESID 81 (K): H 8.042 8.042 8.433 -0.391 RESID 82 (I): N 119.954 119.954 126.587 -6.633 RESID 82 (I): HA 4.147 4.147 4.279 -0.132 RESID 82 (I): C 176.640 176.640 175.012 1.628 RESID 82 (I): CA 60.991 60.991 59.462 1.529 RESID 82 (I): CB 40.795 40.795 40.956 -0.161 RESID 82 (I): H 8.228 8.228 8.066 0.162 RESID 83 (D): N 130.602 130.602 128.514 2.088 RESID 83 (D): HA 4.362 4.362 4.361 0.001 RESID 83 (D): C 175.085 175.085 176.897 -1.812 RESID 83 (D): CA 55.748 55.748 56.300 -0.552 RESID 83 (D): CB 39.586 39.586 40.627 -1.041 RESID 83 (D): H 9.722 9.722 8.900 0.822 RESID 84 (G): N 101.547 101.547 110.106 -8.559 RESID 84 (G): C 173.949 173.949 172.876 1.073 RESID 84 (G): CA 45.247 45.247 44.973 0.274 RESID 84 (G): H 8.599 8.599 8.472 0.127 RESID 85 (K): N 120.846 120.846 118.141 2.705 RESID 85 (K): HA 4.560 4.560 4.551 0.009 RESID 85 (K): C 175.798 175.798 174.187 1.611 RESID 85 (K): CA 52.898 52.898 55.060 -2.163 RESID 85 (K): CB 32.937 32.937 33.789 -0.852 RESID 85 (K): H 7.578 7.578 8.017 -0.439 RESID 86 (T): N 119.548 119.548 115.169 4.379 RESID 86 (T): HA 4.395 4.395 4.183 0.212 RESID 86 (T): C 174.696 174.696 174.329 0.367 RESID 86 (T): CA 63.603 63.603 62.965 0.638 RESID 86 (T): CB 68.329 68.329 69.176 -0.847 RESID 86 (T): H 8.758 8.758 8.280 0.478 RESID 87 (I): N 132.086 132.086 127.552 4.534 RESID 87 (I): HA 4.528 4.528 4.232 0.296 RESID 87 (I): C 176.269 176.269 174.236 2.033 RESID 87 (I): CA 57.599 57.599 59.581 -1.982 RESID 87 (I): CB 37.170 37.170 39.844 -2.674 RESID 87 (I): H 8.407 8.407 9.039 -0.632 RESID 88 (G): N 114.226 114.226 113.355 0.871 RESID 88 (G): C 172.666 172.666 172.606 0.060 RESID 88 (G): CA 44.208 44.208 43.623 0.585 RESID 88 (G): H 8.022 8.022 8.073 -0.051 RESID 89 (V): N 119.262 119.262 119.318 -0.056 RESID 89 (V): HA 5.252 5.252 4.370 0.882 RESID 89 (V): C 174.219 174.219 174.714 -0.495 RESID 89 (V): CA 59.917 59.917 59.916 0.001 RESID 89 (V): CB 34.792 34.792 33.579 1.213 RESID 89 (V): H 8.459 8.459 8.356 0.103 RESID 90 (D): N 123.464 123.464 123.979 -0.515 RESID 90 (D): HA 4.676 4.676 4.715 -0.039 RESID 90 (D): C 175.613 175.613 174.663 0.950 RESID 90 (D): CA 52.689 52.689 53.012 -0.323 RESID 90 (D): CB 44.565 44.565 43.379 1.187 RESID 90 (D): H 8.387 8.387 8.104 0.283 RESID 91 (F): N 119.869 119.869 118.411 1.458 RESID 91 (F): HA 4.766 4.766 4.592 0.174 RESID 91 (F): C 176.387 176.387 176.681 -0.294 RESID 91 (F): CA 59.637 59.637 57.977 1.660 RESID 91 (F): CB 40.614 40.614 40.643 -0.029 RESID 91 (F): H 9.207 9.207 8.398 0.809 RESID 92 (A): N 123.936 123.936 123.408 0.528 RESID 92 (A): HA 4.325 4.325 4.255 0.070 RESID 92 (A): C 176.430 176.430 176.602 -0.172 RESID 92 (A): CA 52.064 52.064 52.540 -0.476 RESID 92 (A): CB 19.567 19.567 17.641 1.926 RESID 92 (A): H 8.413 8.413 9.059 -0.646 RESID 93 (K): N 121.004 121.004 125.290 -4.286 RESID 93 (K): HA 4.328 4.328 4.397 -0.070 RESID 93 (K): C 176.363 176.363 176.463 -0.100 RESID 93 (K): CA 56.167 56.167 56.328 -0.161 RESID 93 (K): CB 33.446 33.446 32.495 0.951 RESID 93 (K): H 8.467 8.467 8.161 0.306 RESID 94 (S): N 117.296 117.296 119.929 -2.633 RESID 94 (S): HA 4.324 4.324 4.636 -0.312 RESID 94 (S): C 173.081 173.081 175.248 -2.167 RESID 94 (S): CA 58.115 58.115 58.194 -0.079 RESID 94 (S): CB 63.948 63.948 63.274 0.674 RESID 94 (S): H 8.294 8.294 8.764 -0.470 N HA C CA CB H RESID 10 (D): -3.441 -0.333 0.279 -0.505 -1.329 -0.556 RESID 11 (T): -0.076 0.711 0.808 -0.675 -0.242 0.048 RESID 12 (I): 2.801 0.270 0.227 -0.375 0.334 0.486 RESID 13 (I): 2.470 0.535 -0.949 -0.209 0.117 1.141 RESID 14 (L): -0.666 0.521 0.296 -1.298 0.153 0.716 RESID 15 (R): -1.271 0.448 0.513 -0.297 0.047 1.134 RESID 16 (N): -4.990 0.050 0.629 0.427 0.484 -0.153 RESID 17 (I): -2.548 -0.457 1.125 0.825 0.126 0.625 RESID 18 (A): 0.764 -0.172 ----- 0.278 -0.988 0.540 RESID 19 (P): ----- -0.050 0.971 1.604 0.712 ----- RESID 20 (H): -5.905 0.102 1.520 0.050 1.256 -0.031 RESID 21 (T): 3.933 -0.167 0.308 1.131 -0.320 -0.589 RESID 22 (V): -1.214 0.325 1.763 -0.964 -1.166 0.279 RESID 23 (V): -1.487 -0.142 0.246 1.396 0.123 -0.001 RESID 24 (D): 0.111 -0.151 -0.496 0.074 -0.062 0.178 RESID 25 (S): -1.838 0.002 0.380 -0.535 -1.065 -0.771 RESID 26 (I): 1.793 -0.335 -0.578 4.051 1.088 -0.453 RESID 27 (M): -1.785 -0.309 0.370 -0.015 -0.114 0.154 RESID 28 (T): 1.857 -0.282 0.434 1.557 0.410 0.668 RESID 29 (A): -0.852 -0.138 0.244 -0.033 0.381 -0.149 RESID 30 (L): -6.285 -0.001 -0.686 0.939 1.068 0.090 RESID 31 (S): 0.339 0.127 ----- 0.039 1.558 0.424 RESID 32 (P): ----- -0.266 -0.250 0.042 -0.886 ----- RESID 33 (Y): -4.574 -0.018 -0.365 -2.261 1.355 -0.080 RESID 34 (A): 1.892 -0.087 0.264 -0.337 1.897 0.294 RESID 35 (S): 0.715 -0.262 -1.007 -0.648 -0.936 0.070 RESID 36 (L): 3.030 -0.244 -2.052 0.131 1.532 -0.173 RESID 37 (A): 0.949 0.049 0.629 -1.295 0.137 -0.003 RESID 38 (V): -2.776 0.150 ----- 0.182 -0.094 -0.191 RESID 39 (N): -1.289 0.007 0.554 -0.072 -0.208 -0.406 RESID 40 (N): -1.437 -0.079 0.373 2.289 -0.683 -0.284 RESID 41 (I): 5.208 0.005 0.074 0.374 -1.219 0.377 RESID 42 (R): 0.552 0.016 0.482 -0.060 -2.476 0.961 RESID 43 (L): 2.144 -0.374 -0.775 1.028 0.157 0.243 RESID 44 (I): -3.476 0.116 1.570 -2.203 -2.563 -1.880 RESID 45 (K): 1.085 0.231 1.070 -1.045 1.421 0.893 RESID 46 (D): -2.889 -0.316 1.997 0.582 -0.267 0.413 RESID 47 (K): 5.602 -0.305 0.980 0.940 -0.333 0.388 RESID 48 (Q): -0.880 0.084 0.939 -0.314 0.353 0.380 RESID 49 (T): -1.986 -0.113 0.927 0.406 1.609 0.091 RESID 50 (Q): -3.986 -0.086 0.765 -0.311 -0.873 -0.050 RESID 51 (Q): 5.608 0.069 1.956 0.507 -0.812 0.325 RESID 52 (N): 0.809 0.034 0.510 0.119 -1.438 0.043 RESID 53 (R): -3.751 -0.010 -0.102 0.871 1.026 -0.040 RESID 54 (G): -2.126 ----- -0.893 0.211 ----- 0.261 RESID 55 (F): -3.464 0.942 0.563 -2.943 -0.843 -0.900 RESID 56 (A): -1.364 0.307 -0.256 -1.378 0.536 0.689 RESID 57 (F): -3.577 0.703 0.824 -1.753 -0.465 0.535 RESID 58 (V): 0.834 0.268 -0.163 0.140 -0.798 0.745 RESID 59 (Q): 4.483 0.188 0.625 0.653 -1.795 0.523 RESID 60 (L): 5.163 0.089 -0.123 0.515 -2.925 0.980 RESID 61 (S): -3.393 -0.050 -0.793 0.000 0.054 -0.171 RESID 62 (S): -4.973 -0.076 -0.735 -0.392 0.279 -0.269 RESID 63 (A): 1.758 -0.013 0.726 -0.214 -0.481 0.570 RESID 64 (M): 3.119 -0.165 0.967 0.375 -0.174 0.180 RESID 65 (D): -0.052 -0.038 1.389 -1.020 0.671 -0.694 RESID 66 (A): 0.871 -0.084 -1.608 0.384 -0.181 0.472 RESID 67 (S): -0.843 -0.051 0.378 0.825 0.156 0.674 RESID 68 (Q): -2.273 0.068 -0.132 -0.283 -0.238 0.289 RESID 69 (L): -0.736 0.103 -1.279 -0.013 -1.345 -0.769 RESID 70 (L): -0.095 -0.367 -0.467 1.373 -0.714 0.719 RESID 71 (Q): -2.760 -0.194 0.837 0.562 -0.446 -0.374 RESID 72 (I): -0.146 -0.148 1.575 -0.500 -0.058 -0.906 RESID 73 (L): -0.904 -0.339 1.208 -0.149 -0.352 1.095 RESID 74 (Q): -0.485 -0.081 0.496 0.871 -0.446 0.889 RESID 75 (S): -0.156 0.224 -1.423 -0.810 0.649 -0.116 RESID 76 (L): 1.270 -0.305 -1.167 1.207 0.072 -0.381 RESID 77 (H): -0.068 0.037 ----- -4.956 2.566 -0.248 RESID 78 (P): ----- -0.056 ----- 0.845 1.411 ----- RESID 79 (P): ----- 0.064 -0.751 -0.244 0.037 ----- RESID 80 (L): -0.533 -0.362 -0.765 1.328 0.132 0.148 RESID 81 (K): -1.627 0.865 1.521 -0.445 2.217 -0.391 RESID 82 (I): -6.633 -0.132 1.628 1.529 -0.161 0.162 RESID 83 (D): 2.088 0.001 -1.812 -0.552 -1.041 0.822 RESID 84 (G): -8.559 ----- 1.073 0.274 ----- 0.127 RESID 85 (K): 2.705 0.009 1.611 -2.163 -0.852 -0.439 RESID 86 (T): 4.379 0.212 0.367 0.638 -0.847 0.478 RESID 87 (I): 4.534 0.296 2.033 -1.982 -2.674 -0.632 RESID 88 (G): 0.871 ----- 0.060 0.585 ----- -0.051 RESID 89 (V): -0.056 0.882 -0.495 0.001 1.213 0.103 RESID 90 (D): -0.515 -0.039 0.950 -0.323 1.187 0.283 RESID 91 (F): 1.458 0.174 -0.294 1.660 -0.029 0.809 RESID 92 (A): 0.528 0.070 -0.172 -0.476 1.926 -0.646 RESID 93 (K): -4.286 -0.070 -0.100 -0.161 0.951 0.306 RESID 94 (S): -2.633 -0.312 -2.167 -0.079 0.674 -0.470 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 82 Average Difference: 0.512 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 89 Average Difference: -0.033 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 81 Average Difference: -0.234 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 86 Average Difference: 0.020 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 83 Average Difference: 0.045 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 82 Average Difference: -0.119 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 122.299 -1.028 RESID 9 (M): HA 4.547 4.547 4.277 0.270 RESID 9 (M): C 174.609 174.609 175.278 -0.669 RESID 9 (M): CA 55.517 55.517 57.174 -1.657 RESID 9 (M): CB 31.700 31.700 32.531 -0.831 RESID 9 (M): H 8.419 8.419 8.361 0.058 RESID 10 (D): N 117.304 117.304 119.769 -2.465 RESID 10 (D): HA 4.451 4.451 4.771 -0.320 RESID 10 (D): C 174.682 174.682 174.438 0.244 RESID 10 (D): CA 53.247 53.247 54.079 -0.832 RESID 10 (D): CB 40.774 40.774 40.772 0.002 RESID 10 (D): H 7.942 7.942 8.442 -0.500 RESID 11 (T): N 114.819 114.819 114.452 0.367 RESID 11 (T): HA 5.468 5.468 4.723 0.745 RESID 11 (T): C 173.587 173.587 172.589 0.998 RESID 11 (T): CA 61.643 61.643 62.124 -0.481 RESID 11 (T): CB 71.689 71.689 71.801 -0.112 RESID 11 (T): H 7.761 7.761 7.639 0.122 RESID 12 (I): N 123.626 123.626 120.443 3.183 RESID 12 (I): HA 4.938 4.938 4.763 0.175 RESID 12 (I): C 173.746 173.746 173.531 0.215 RESID 12 (I): CA 59.086 59.086 59.335 -0.249 RESID 12 (I): CB 41.001 41.001 40.769 0.232 RESID 12 (I): H 9.118 9.118 8.441 0.677 RESID 13 (I): N 123.263 123.263 120.986 2.277 RESID 13 (I): HA 5.166 5.166 4.647 0.519 RESID 13 (I): C 172.943 172.943 173.803 -0.860 RESID 13 (I): CA 58.488 58.488 58.578 -0.090 RESID 13 (I): CB 41.991 41.991 42.076 -0.085 RESID 13 (I): H 9.259 9.259 8.254 1.005 RESID 14 (L): N 125.686 125.686 125.780 -0.094 RESID 14 (L): HA 5.174 5.174 4.691 0.483 RESID 14 (L): C 175.794 175.794 175.370 0.424 RESID 14 (L): CA 52.268 52.268 53.381 -1.113 RESID 14 (L): CB 43.162 43.162 43.227 -0.065 RESID 14 (L): H 8.827 8.827 8.111 0.716 RESID 15 (R): N 120.289 120.289 121.834 -1.545 RESID 15 (R): HA 5.032 5.032 4.761 0.271 RESID 15 (R): C 175.757 175.757 175.372 0.385 RESID 15 (R): CA 54.728 54.728 55.174 -0.446 RESID 15 (R): CB 33.973 33.973 33.873 0.100 RESID 15 (R): H 9.098 9.098 7.918 1.180 RESID 16 (N): N 115.598 115.598 120.260 -4.662 RESID 16 (N): HA 4.328 4.328 4.360 -0.032 RESID 16 (N): C 174.269 174.269 173.662 0.607 RESID 16 (N): CA 54.080 54.080 53.819 0.261 RESID 16 (N): CB 38.181 38.181 37.765 0.416 RESID 16 (N): H 8.272 8.272 8.625 -0.353 RESID 17 (I): N 116.192 116.192 119.487 -3.295 RESID 17 (I): HA 3.771 3.771 4.189 -0.418 RESID 17 (I): C 176.869 176.869 175.627 1.242 RESID 17 (I): CA 59.405 59.405 58.583 0.822 RESID 17 (I): CB 37.678 37.678 36.962 0.716 RESID 17 (I): H 7.647 7.647 7.103 0.544 RESID 18 (A): N 131.511 131.511 131.396 0.115 RESID 18 (A): HA 4.320 4.320 4.409 -0.089 RESID 18 (A): CA 51.027 51.027 50.877 0.150 RESID 18 (A): CB 17.020 17.020 18.135 -1.115 RESID 18 (A): H 9.199 9.199 8.699 0.500 RESID 19 (P): HA 4.342 4.342 4.361 -0.019 RESID 19 (P): C 176.909 176.909 175.854 1.055 RESID 19 (P): CA 65.557 65.557 64.199 1.358 RESID 19 (P): CB 32.463 32.463 31.497 0.966 RESID 20 (H): N 109.918 109.918 117.221 -7.303 RESID 20 (H): HA 4.777 4.777 4.927 -0.150 RESID 20 (H): C 175.678 175.678 174.263 1.415 RESID 20 (H): CA 55.177 55.177 54.897 0.280 RESID 20 (H): CB 30.529 30.529 29.787 0.742 RESID 20 (H): H 7.984 7.984 7.748 0.236 RESID 21 (T): N 121.160 121.160 117.817 3.343 RESID 21 (T): HA 4.070 4.070 4.312 -0.242 RESID 21 (T): C 174.076 174.076 173.107 0.969 RESID 21 (T): CA 64.336 64.336 63.007 1.329 RESID 21 (T): CB 69.361 69.361 69.676 -0.315 RESID 21 (T): H 6.827 6.827 7.452 -0.625 RESID 22 (V): N 119.483 119.483 119.923 -0.440 RESID 22 (V): HA 4.720 4.720 4.326 0.394 RESID 22 (V): C 177.937 177.937 176.087 1.850 RESID 22 (V): CA 58.985 58.985 60.228 -1.243 RESID 22 (V): CB 34.028 34.028 34.604 -0.576 RESID 22 (V): H 8.304 8.304 8.005 0.299 RESID 23 (V): N 122.330 122.330 123.943 -1.613 RESID 23 (V): HA 3.476 3.476 3.601 -0.125 RESID 23 (V): C 177.840 177.840 177.762 0.078 RESID 23 (V): CA 67.171 67.171 65.879 1.292 RESID 23 (V): CB 31.654 31.654 31.573 0.080 RESID 23 (V): H 8.860 8.860 8.745 0.115 RESID 24 (D): N 118.929 118.929 118.447 0.482 RESID 24 (D): HA 4.324 4.324 4.389 -0.065 RESID 24 (D): C 178.139 178.139 178.546 -0.407 RESID 24 (D): CA 57.508 57.508 58.002 -0.494 RESID 24 (D): CB 40.618 40.618 40.509 0.109 RESID 24 (D): H 8.798 8.798 8.503 0.295 RESID 25 (S): N 113.808 113.808 116.191 -2.383 RESID 25 (S): HA 4.343 4.343 4.148 0.195 RESID 25 (S): C 177.038 177.038 176.984 0.054 RESID 25 (S): CA 61.002 61.002 61.774 -0.772 RESID 25 (S): CB 62.116 62.116 62.717 -0.601 RESID 25 (S): H 7.522 7.522 7.629 -0.107 RESID 26 (I): N 122.519 122.519 121.260 1.259 RESID 26 (I): HA 3.580 3.580 3.649 -0.069 RESID 26 (I): C 176.635 176.635 177.817 -1.182 RESID 26 (I): CA 65.165 65.165 64.397 0.769 RESID 26 (I): CB 37.504 37.504 37.360 0.144 RESID 26 (I): H 7.360 7.360 7.727 -0.367 RESID 27 (M): N 118.314 118.314 119.199 -0.885 RESID 27 (M): HA 3.923 3.923 4.044 -0.121 RESID 27 (M): C 179.299 179.299 179.023 0.276 RESID 27 (M): CA 58.969 58.969 59.676 -0.707 RESID 27 (M): CB 31.962 31.962 32.592 -0.630 RESID 27 (M): H 8.071 8.071 8.027 0.044 RESID 28 (T): N 115.656 115.656 115.218 0.438 RESID 28 (T): HA 3.909 3.909 3.953 -0.044 RESID 28 (T): C 176.593 176.593 175.265 1.328 RESID 28 (T): CA 66.572 66.572 66.234 0.338 RESID 28 (T): CB 68.691 68.691 68.491 0.200 RESID 28 (T): H 8.495 8.495 8.429 0.066 RESID 29 (A): N 122.758 122.758 121.879 0.879 RESID 29 (A): HA 4.206 4.206 4.308 -0.102 RESID 29 (A): C 178.294 178.294 178.070 0.224 RESID 29 (A): CA 54.413 54.413 54.005 0.408 RESID 29 (A): CB 19.139 19.139 18.995 0.144 RESID 29 (A): H 7.502 7.502 7.580 -0.078 RESID 30 (L): N 111.753 111.753 119.044 -7.291 RESID 30 (L): HA 4.626 4.626 4.570 0.056 RESID 30 (L): C 177.647 177.647 178.474 -0.827 RESID 30 (L): CA 55.298 55.298 54.498 0.800 RESID 30 (L): CB 43.136 43.136 42.157 0.979 RESID 30 (L): H 7.632 7.632 7.667 -0.035 RESID 31 (S): N 117.879 117.879 118.380 -0.501 RESID 31 (S): HA 4.593 4.593 4.464 0.129 RESID 31 (S): CA 62.769 62.769 62.240 0.529 RESID 31 (S): CB 63.014 63.014 62.151 0.863 RESID 31 (S): H 7.959 7.959 7.846 0.113 RESID 32 (P): HA 4.167 4.167 4.387 -0.220 RESID 32 (P): C 176.529 176.529 176.778 -0.249 RESID 32 (P): CA 64.668 64.668 64.714 -0.046 RESID 32 (P): CB 30.522 30.522 31.336 -0.814 RESID 33 (Y): N 113.088 113.088 117.781 -4.693 RESID 33 (Y): HA 4.619 4.619 4.625 -0.006 RESID 33 (Y): C 174.870 174.870 175.361 -0.491 RESID 33 (Y): CA 56.724 56.724 59.053 -2.329 RESID 33 (Y): CB 40.679 40.679 39.336 1.343 RESID 33 (Y): H 7.763 7.763 7.925 -0.162 RESID 34 (A): N 120.153 120.153 118.401 1.752 RESID 34 (A): HA 4.475 4.475 4.616 -0.141 RESID 34 (A): C 174.951 174.951 174.562 0.389 RESID 34 (A): CA 51.497 51.497 51.590 -0.093 RESID 34 (A): CB 22.465 22.465 20.796 1.669 RESID 34 (A): H 7.893 7.893 7.613 0.280 RESID 35 (S): N 116.020 116.020 115.431 0.589 RESID 35 (S): HA 4.552 4.552 4.750 -0.198 RESID 35 (S): C 173.636 173.636 174.771 -1.135 RESID 35 (S): CA 57.074 57.074 57.652 -0.578 RESID 35 (S): CB 62.425 62.425 63.374 -0.949 RESID 35 (S): H 8.524 8.524 8.428 0.096 RESID 36 (L): N 126.128 126.128 123.587 2.541 RESID 36 (L): HA 4.612 4.612 4.872 -0.260 RESID 36 (L): C 174.412 174.412 176.463 -2.051 RESID 36 (L): CA 53.671 53.671 53.683 -0.012 RESID 36 (L): CB 44.941 44.941 43.301 1.640 RESID 36 (L): H 8.087 8.087 8.265 -0.178 RESID 37 (A): N 122.973 122.973 121.787 1.186 RESID 37 (A): HA 4.713 4.713 4.722 -0.009 RESID 37 (A): C 178.657 178.657 177.835 0.822 RESID 37 (A): CA 50.220 50.220 51.648 -1.427 RESID 37 (A): CB 21.462 21.462 21.059 0.403 RESID 37 (A): H 8.295 8.295 8.249 0.046 RESID 38 (V): N 120.371 120.371 124.253 -3.882 RESID 38 (V): HA 3.790 3.790 3.555 0.235 RESID 38 (V): CA 66.004 66.004 66.219 -0.215 RESID 38 (V): CB 31.690 31.690 32.029 -0.339 RESID 38 (V): H 8.650 8.650 8.841 -0.191 RESID 39 (N): N 114.240 114.240 113.549 0.691 RESID 39 (N): HA 4.614 4.614 4.627 -0.013 RESID 39 (N): C 175.715 175.715 175.316 0.399 RESID 39 (N): CA 54.439 54.439 54.166 0.273 RESID 39 (N): CB 37.464 37.464 37.545 -0.081 RESID 39 (N): H 8.091 8.091 8.389 -0.298 RESID 40 (N): N 116.388 116.388 116.748 -0.360 RESID 40 (N): HA 4.864 4.864 4.913 -0.049 RESID 40 (N): C 173.459 173.459 173.471 -0.012 RESID 40 (N): CA 54.519 54.519 52.577 1.942 RESID 40 (N): CB 40.087 40.087 40.865 -0.778 RESID 40 (N): H 8.132 8.132 8.226 -0.094 RESID 41 (I): N 119.763 119.763 113.666 6.097 RESID 41 (I): HA 4.869 4.869 4.907 -0.038 RESID 41 (I): C 174.445 174.445 174.543 -0.098 RESID 41 (I): CA 60.182 60.182 59.481 0.701 RESID 41 (I): CB 39.408 39.408 40.980 -1.573 RESID 41 (I): H 7.685 7.685 7.289 0.396 RESID 42 (R): N 126.605 126.605 125.624 0.981 RESID 42 (R): HA 4.734 4.734 4.696 0.038 RESID 42 (R): C 174.592 174.592 174.238 0.354 RESID 42 (R): CA 54.692 54.692 54.754 -0.062 RESID 42 (R): CB 32.280 32.280 34.236 -1.956 RESID 42 (R): H 9.212 9.212 8.170 1.042 RESID 43 (L): N 127.710 127.710 127.622 0.088 RESID 43 (L): HA 4.319 4.319 4.678 -0.359 RESID 43 (L): C 175.289 175.289 176.083 -0.794 RESID 43 (L): CA 54.011 54.011 53.181 0.830 RESID 43 (L): CB 43.209 43.209 42.358 0.851 RESID 43 (L): H 8.903 8.903 8.737 0.166 RESID 44 (I): N 124.488 124.488 127.946 -3.458 RESID 44 (I): HA 4.099 4.099 4.010 0.089 RESID 44 (I): C 176.243 176.243 174.892 1.351 RESID 44 (I): CA 59.798 59.798 61.855 -2.057 RESID 44 (I): CB 35.484 35.484 38.013 -2.529 RESID 44 (I): H 6.868 6.868 8.623 -1.755 RESID 45 (K): N 129.531 129.531 129.348 0.183 RESID 45 (K): HA 4.709 4.709 4.358 0.351 RESID 45 (K): C 176.145 176.145 175.671 0.474 RESID 45 (K): CA 54.578 54.578 56.430 -1.852 RESID 45 (K): CB 35.087 35.087 33.716 1.371 RESID 45 (K): H 9.033 9.033 8.031 1.002 RESID 46 (D): N 123.192 123.192 123.930 -0.738 RESID 46 (D): HA 4.526 4.526 4.817 -0.291 RESID 46 (D): C 177.108 177.108 175.816 1.292 RESID 46 (D): CA 53.859 53.859 53.149 0.710 RESID 46 (D): CB 42.891 42.891 43.813 -0.922 RESID 46 (D): H 8.645 8.645 8.224 0.421 RESID 47 (K): N 126.940 126.940 122.037 4.903 RESID 47 (K): HA 3.983 3.983 4.284 -0.301 RESID 47 (K): C 177.408 177.408 176.961 0.447 RESID 47 (K): CA 58.805 58.805 57.892 0.913 RESID 47 (K): CB 32.396 32.396 32.785 -0.389 RESID 47 (K): H 8.915 8.915 8.533 0.382 RESID 48 (Q): N 116.852 116.852 119.349 -2.497 RESID 48 (Q): HA 4.316 4.316 4.175 0.141 RESID 48 (Q): C 177.822 177.822 176.728 1.094 RESID 48 (Q): CA 57.946 57.946 58.577 -0.631 RESID 48 (Q): CB 29.352 29.352 29.321 0.031 RESID 48 (Q): H 8.615 8.615 8.089 0.526 RESID 49 (T): N 108.192 108.192 113.059 -4.867 RESID 49 (T): HA 4.337 4.337 4.509 -0.172 RESID 49 (T): C 175.848 175.848 173.113 2.735 RESID 49 (T): CA 61.996 61.996 61.135 0.861 RESID 49 (T): CB 70.662 70.662 68.970 1.692 RESID 49 (T): H 8.148 8.148 8.104 0.044 RESID 50 (Q): N 114.467 114.467 116.831 -2.364 RESID 50 (Q): HA 3.898 3.898 4.129 -0.231 RESID 50 (Q): C 174.618 174.618 174.778 -0.160 RESID 50 (Q): CA 57.397 57.397 57.160 0.237 RESID 50 (Q): CB 26.124 26.124 26.527 -0.403 RESID 50 (Q): H 8.256 8.256 8.216 0.040 RESID 51 (Q): N 116.721 116.721 113.504 3.217 RESID 51 (Q): HA 4.519 4.519 4.409 0.110 RESID 51 (Q): C 175.799 175.799 175.299 0.500 RESID 51 (Q): CA 54.428 54.428 53.608 0.820 RESID 51 (Q): CB 30.296 30.296 33.526 -3.230 RESID 51 (Q): H 7.769 7.769 7.496 0.273 RESID 52 (N): N 119.547 119.547 119.470 0.077 RESID 52 (N): HA 4.708 4.708 4.625 0.083 RESID 52 (N): C 176.894 176.894 175.963 0.931 RESID 52 (N): CA 53.998 53.998 53.968 0.030 RESID 52 (N): CB 37.331 37.331 38.957 -1.626 RESID 52 (N): H 8.830 8.830 8.903 -0.073 RESID 53 (R): N 121.726 121.726 124.695 -2.969 RESID 53 (R): HA 4.203 4.203 4.209 -0.006 RESID 53 (R): C 176.564 176.564 176.311 0.253 RESID 53 (R): CA 57.098 57.098 55.871 1.227 RESID 53 (R): CB 30.886 30.886 29.859 1.027 RESID 53 (R): H 8.420 8.420 8.080 0.340 RESID 54 (G): N 104.268 104.268 105.960 -1.692 RESID 54 (G): C 172.016 172.016 172.675 -0.659 RESID 54 (G): CA 44.902 44.902 44.755 0.147 RESID 54 (G): H 8.700 8.700 8.480 0.220 RESID 55 (F): N 114.641 114.641 117.932 -3.291 RESID 55 (F): HA 5.969 5.969 5.072 0.897 RESID 55 (F): C 174.358 174.358 173.253 1.105 RESID 55 (F): CA 53.939 53.939 56.317 -2.378 RESID 55 (F): CB 42.087 42.087 42.746 -0.659 RESID 55 (F): H 6.721 6.721 7.562 -0.841 RESID 56 (A): N 122.120 122.120 122.068 0.052 RESID 56 (A): HA 5.095 5.095 4.749 0.346 RESID 56 (A): C 174.558 174.558 174.647 -0.089 RESID 56 (A): CA 49.927 49.927 51.229 -1.302 RESID 56 (A): CB 22.945 22.945 22.432 0.513 RESID 56 (A): H 8.979 8.979 8.192 0.787 RESID 57 (F): N 118.763 118.763 122.300 -3.537 RESID 57 (F): HA 5.511 5.511 4.822 0.689 RESID 57 (F): C 175.516 175.516 174.677 0.839 RESID 57 (F): CA 56.253 56.253 57.669 -1.416 RESID 57 (F): CB 41.611 41.611 42.224 -0.613 RESID 57 (F): H 8.778 8.778 8.069 0.709 RESID 58 (V): N 123.023 123.023 122.774 0.249 RESID 58 (V): HA 4.781 4.781 4.459 0.322 RESID 58 (V): C 173.444 173.444 174.157 -0.713 RESID 58 (V): CA 61.179 61.179 61.217 -0.038 RESID 58 (V): CB 33.526 33.526 33.631 -0.105 RESID 58 (V): H 9.312 9.312 8.569 0.743 RESID 59 (Q): N 129.498 129.498 124.361 5.137 RESID 59 (Q): HA 4.888 4.888 4.717 0.171 RESID 59 (Q): C 174.677 174.677 174.821 -0.144 RESID 59 (Q): CA 55.204 55.204 54.727 0.477 RESID 59 (Q): CB 30.326 30.326 31.200 -0.874 RESID 59 (Q): H 8.907 8.907 8.217 0.690 RESID 60 (L): N 127.718 127.718 121.018 6.700 RESID 60 (L): HA 4.862 4.862 4.658 0.204 RESID 60 (L): C 177.248 177.248 177.443 -0.195 RESID 60 (L): CA 53.243 53.243 52.833 0.410 RESID 60 (L): CB 41.995 41.995 43.491 -1.496 RESID 60 (L): H 8.774 8.774 7.949 0.825 RESID 61 (S): N 112.701 112.701 115.597 -2.896 RESID 61 (S): HA 4.192 4.192 4.275 -0.083 RESID 61 (S): C 173.839 173.839 174.739 -0.900 RESID 61 (S): CA 60.890 60.890 60.645 0.245 RESID 61 (S): CB 63.642 63.642 63.721 -0.079 RESID 61 (S): H 8.792 8.792 8.782 0.010 RESID 62 (S): N 110.256 110.256 113.493 -3.237 RESID 62 (S): HA 4.770 4.770 4.919 -0.149 RESID 62 (S): C 174.043 174.043 174.136 -0.093 RESID 62 (S): CA 56.839 56.839 56.620 0.219 RESID 62 (S): CB 66.356 66.356 65.839 0.517 RESID 62 (S): H 7.550 7.550 7.827 -0.277 RESID 63 (A): N 125.064 125.064 122.186 2.878 RESID 63 (A): HA 4.384 4.384 4.380 0.004 RESID 63 (A): C 180.168 180.168 179.382 0.786 RESID 63 (A): CA 54.544 54.544 54.347 0.197 RESID 63 (A): CB 18.284 18.284 18.720 -0.436 RESID 63 (A): H 9.151 9.151 8.584 0.567 RESID 64 (M): N 119.416 119.416 112.527 6.889 RESID 64 (M): HA 4.270 4.270 4.659 -0.389 RESID 64 (M): C 178.312 178.312 176.420 1.892 RESID 64 (M): CA 58.653 58.653 57.591 1.062 RESID 64 (M): CB 32.010 32.010 32.424 -0.414 RESID 64 (M): H 8.423 8.423 8.136 0.287 RESID 65 (D): N 120.309 120.309 119.590 0.719 RESID 65 (D): HA 4.415 4.415 4.582 -0.167 RESID 65 (D): C 179.109 179.109 177.522 1.587 RESID 65 (D): CA 57.239 57.239 56.843 0.396 RESID 65 (D): CB 40.947 40.947 40.718 0.229 RESID 65 (D): H 7.984 7.984 8.752 -0.768 RESID 66 (A): N 122.883 122.883 122.816 0.067 RESID 66 (A): HA 4.027 4.027 4.291 -0.264 RESID 66 (A): C 178.172 178.172 179.191 -1.019 RESID 66 (A): CA 55.789 55.789 55.097 0.692 RESID 66 (A): CB 18.267 18.267 19.130 -0.863 RESID 66 (A): H 8.023 8.023 7.359 0.664 RESID 67 (S): N 112.975 112.975 114.867 -1.892 RESID 67 (S): HA 4.228 4.228 4.219 0.009 RESID 67 (S): C 177.181 177.181 176.828 0.353 RESID 67 (S): CA 62.615 62.615 61.771 0.844 RESID 67 (S): CB 62.644 62.644 62.907 -0.263 RESID 67 (S): H 8.562 8.562 7.909 0.653 RESID 68 (Q): N 120.520 120.520 121.601 -1.081 RESID 68 (Q): HA 4.093 4.093 4.063 0.030 RESID 68 (Q): C 178.197 178.197 177.932 0.265 RESID 68 (Q): CA 58.937 58.937 58.815 0.122 RESID 68 (Q): CB 28.564 28.564 28.807 -0.243 RESID 68 (Q): H 8.175 8.175 7.573 0.602 RESID 69 (L): N 119.631 119.631 120.524 -0.893 RESID 69 (L): HA 4.194 4.194 4.034 0.160 RESID 69 (L): C 177.898 177.898 179.148 -1.250 RESID 69 (L): CA 57.533 57.533 57.420 0.112 RESID 69 (L): CB 40.602 40.602 41.819 -1.218 RESID 69 (L): H 7.924 7.924 7.630 0.294 RESID 70 (L): N 119.649 119.649 118.567 1.082 RESID 70 (L): HA 3.562 3.562 3.876 -0.314 RESID 70 (L): C 177.977 177.977 178.725 -0.748 RESID 70 (L): CA 59.204 59.204 58.058 1.146 RESID 70 (L): CB 41.189 41.189 41.692 -0.503 RESID 70 (L): H 8.405 8.405 7.593 0.812 RESID 71 (Q): N 116.221 116.221 118.910 -2.689 RESID 71 (Q): HA 3.938 3.938 4.139 -0.201 RESID 71 (Q): C 179.411 179.411 178.662 0.749 RESID 71 (Q): CA 59.029 59.029 58.506 0.523 RESID 71 (Q): CB 28.425 28.425 28.653 -0.228 RESID 71 (Q): H 7.768 7.768 7.810 -0.042 RESID 72 (I): N 120.460 120.460 120.380 0.080 RESID 72 (I): HA 3.605 3.605 3.685 -0.080 RESID 72 (I): C 179.379 179.379 177.961 1.418 RESID 72 (I): CA 64.659 64.659 65.487 -0.828 RESID 72 (I): CB 38.253 38.253 38.001 0.252 RESID 72 (I): H 7.813 7.813 8.643 -0.830 RESID 73 (L): N 117.930 117.930 118.217 -0.287 RESID 73 (L): HA 3.796 3.796 4.219 -0.423 RESID 73 (L): C 179.986 179.986 178.900 1.086 RESID 73 (L): CA 57.497 57.497 57.676 -0.179 RESID 73 (L): CB 41.805 41.805 42.295 -0.490 RESID 73 (L): H 8.559 8.559 7.439 1.120 RESID 74 (Q): N 115.826 115.826 117.010 -1.184 RESID 74 (Q): HA 4.078 4.078 4.051 0.027 RESID 74 (Q): C 177.298 177.298 177.237 0.061 RESID 74 (Q): CA 58.250 58.250 57.843 0.407 RESID 74 (Q): CB 28.302 28.302 28.750 -0.448 RESID 74 (Q): H 8.532 8.532 7.688 0.844 RESID 75 (S): N 113.277 113.277 113.961 -0.684 RESID 75 (S): HA 4.507 4.507 4.276 0.231 RESID 75 (S): C 173.692 173.692 174.917 -1.225 RESID 75 (S): CA 58.407 58.407 59.886 -1.479 RESID 75 (S): CB 64.275 64.275 63.570 0.705 RESID 75 (S): H 7.440 7.440 8.134 -0.694 RESID 76 (L): N 123.030 123.030 122.931 0.099 RESID 76 (L): HA 3.987 3.987 4.298 -0.311 RESID 76 (L): C 176.401 176.401 177.625 -1.224 RESID 76 (L): CA 56.010 56.010 55.020 0.990 RESID 76 (L): CB 42.701 42.701 42.443 0.258 RESID 76 (L): H 6.786 6.786 7.282 -0.496 RESID 77 (H): N 120.900 120.900 121.685 -0.785 RESID 77 (H): HA 4.493 4.493 4.492 0.001 RESID 77 (H): CA 53.740 53.740 58.970 -5.230 RESID 77 (H): CB 31.580 31.580 28.783 2.797 RESID 77 (H): H 8.357 8.357 8.575 -0.217 RESID 78 (P): HA 4.627 4.627 4.732 -0.105 RESID 78 (P): CA 62.448 62.448 61.770 0.678 RESID 78 (P): CB 32.844 32.844 30.968 1.876 RESID 79 (P): HA 4.231 4.231 4.172 0.059 RESID 79 (P): C 175.799 175.799 176.552 -0.753 RESID 79 (P): CA 62.624 62.624 62.899 -0.275 RESID 79 (P): CB 32.593 32.593 32.554 0.039 RESID 80 (L): N 121.651 121.651 122.063 -0.412 RESID 80 (L): HA 3.971 3.971 4.341 -0.370 RESID 80 (L): C 174.875 174.875 175.582 -0.707 RESID 80 (L): CA 56.171 56.171 54.791 1.380 RESID 80 (L): CB 42.675 42.675 42.451 0.224 RESID 80 (L): H 8.384 8.384 8.212 0.172 RESID 81 (K): N 126.172 126.172 127.533 -1.361 RESID 81 (K): HA 5.450 5.450 4.683 0.767 RESID 81 (K): C 176.310 176.310 175.559 0.751 RESID 81 (K): CA 54.328 54.328 54.983 -0.655 RESID 81 (K): CB 36.323 36.323 33.936 2.387 RESID 81 (K): H 8.042 8.042 8.354 -0.312 RESID 82 (I): N 119.954 119.954 127.103 -7.149 RESID 82 (I): HA 4.147 4.147 4.313 -0.166 RESID 82 (I): C 176.640 176.640 174.768 1.872 RESID 82 (I): CA 60.991 60.991 60.485 0.506 RESID 82 (I): CB 40.795 40.795 42.291 -1.496 RESID 82 (I): H 8.228 8.228 8.213 0.015 RESID 83 (D): N 130.602 130.602 128.637 1.965 RESID 83 (D): HA 4.362 4.362 4.349 0.013 RESID 83 (D): C 175.085 175.085 176.765 -1.680 RESID 83 (D): CA 55.748 55.748 56.708 -0.960 RESID 83 (D): CB 39.586 39.586 40.677 -1.091 RESID 83 (D): H 9.722 9.722 8.880 0.842 RESID 84 (G): N 101.547 101.547 109.470 -7.923 RESID 84 (G): C 173.949 173.949 172.920 1.029 RESID 84 (G): CA 45.247 45.247 44.972 0.275 RESID 84 (G): H 8.599 8.599 8.439 0.160 RESID 85 (K): N 120.846 120.846 117.714 3.132 RESID 85 (K): HA 4.560 4.560 4.502 0.058 RESID 85 (K): C 175.798 175.798 173.982 1.816 RESID 85 (K): CA 52.898 52.898 55.213 -2.315 RESID 85 (K): CB 32.937 32.937 33.660 -0.723 RESID 85 (K): H 7.578 7.578 8.333 -0.755 RESID 86 (T): N 119.548 119.548 114.954 4.594 RESID 86 (T): HA 4.395 4.395 4.277 0.118 RESID 86 (T): C 174.696 174.696 174.134 0.562 RESID 86 (T): CA 63.603 63.603 62.584 1.020 RESID 86 (T): CB 68.329 68.329 69.363 -1.034 RESID 86 (T): H 8.758 8.758 8.272 0.486 RESID 87 (I): N 132.086 132.086 127.198 4.888 RESID 87 (I): HA 4.528 4.528 4.290 0.238 RESID 87 (I): C 176.269 176.269 174.228 2.041 RESID 87 (I): CA 57.599 57.599 59.445 -1.846 RESID 87 (I): CB 37.170 37.170 40.647 -3.477 RESID 87 (I): H 8.407 8.407 8.990 -0.583 RESID 88 (G): N 114.226 114.226 112.485 1.741 RESID 88 (G): C 172.666 172.666 172.711 -0.045 RESID 88 (G): CA 44.208 44.208 43.427 0.781 RESID 88 (G): H 8.022 8.022 8.030 -0.008 RESID 89 (V): N 119.262 119.262 119.365 -0.103 RESID 89 (V): HA 5.252 5.252 4.442 0.810 RESID 89 (V): C 174.219 174.219 174.265 -0.046 RESID 89 (V): CA 59.917 59.917 60.901 -0.984 RESID 89 (V): CB 34.792 34.792 34.515 0.277 RESID 89 (V): H 8.459 8.459 8.430 0.029 RESID 90 (D): N 123.464 123.464 123.092 0.372 RESID 90 (D): HA 4.676 4.676 4.794 -0.118 RESID 90 (D): C 175.613 175.613 174.808 0.805 RESID 90 (D): CA 52.689 52.689 52.572 0.117 RESID 90 (D): CB 44.565 44.565 44.007 0.558 RESID 90 (D): H 8.387 8.387 8.370 0.017 RESID 91 (F): N 119.869 119.869 119.429 0.440 RESID 91 (F): HA 4.766 4.766 4.386 0.380 RESID 91 (F): C 176.387 176.387 176.085 0.302 RESID 91 (F): CA 59.637 59.637 58.248 1.389 RESID 91 (F): CB 40.614 40.614 40.100 0.514 RESID 91 (F): H 9.207 9.207 8.477 0.730 RESID 92 (A): N 123.936 123.936 122.084 1.852 RESID 92 (A): HA 4.325 4.325 4.292 0.033 RESID 92 (A): C 176.430 176.430 177.151 -0.721 RESID 92 (A): CA 52.064 52.064 53.032 -0.968 RESID 92 (A): CB 19.567 19.567 19.283 0.284 RESID 92 (A): H 8.413 8.413 8.509 -0.096 RESID 93 (K): N 121.004 121.004 124.967 -3.963 RESID 93 (K): HA 4.328 4.328 4.183 0.145 RESID 93 (K): C 176.363 176.363 176.982 -0.619 RESID 93 (K): CA 56.167 56.167 56.645 -0.478 RESID 93 (K): CB 33.446 33.446 33.337 0.109 RESID 93 (K): H 8.467 8.467 8.295 0.172 RESID 94 (S): N 117.296 117.296 119.630 -2.334 RESID 94 (S): HA 4.324 4.324 4.647 -0.323 RESID 94 (S): C 173.081 173.081 174.503 -1.422 RESID 94 (S): CA 58.115 58.115 57.701 0.414 RESID 94 (S): CB 63.948 63.948 62.878 1.070 RESID 94 (S): H 8.294 8.294 8.571 -0.277 N HA C CA CB H RESID 10 (D): -2.465 -0.320 0.244 -0.832 0.002 -0.500 RESID 11 (T): 0.367 0.745 0.998 -0.481 -0.112 0.122 RESID 12 (I): 3.183 0.175 0.215 -0.249 0.232 0.677 RESID 13 (I): 2.277 0.519 -0.860 -0.090 -0.085 1.005 RESID 14 (L): -0.094 0.483 0.424 -1.113 -0.065 0.716 RESID 15 (R): -1.545 0.271 0.385 -0.446 0.100 1.180 RESID 16 (N): -4.662 -0.032 0.607 0.261 0.416 -0.353 RESID 17 (I): -3.295 -0.418 1.242 0.822 0.716 0.544 RESID 18 (A): 0.115 -0.089 ----- 0.150 -1.115 0.500 RESID 19 (P): ----- -0.019 1.055 1.358 0.966 ----- RESID 20 (H): -7.303 -0.150 1.415 0.280 0.742 0.236 RESID 21 (T): 3.343 -0.242 0.969 1.329 -0.315 -0.625 RESID 22 (V): -0.440 0.394 1.850 -1.243 -0.576 0.299 RESID 23 (V): -1.613 -0.125 0.078 1.292 0.080 0.115 RESID 24 (D): 0.482 -0.065 -0.407 -0.494 0.109 0.295 RESID 25 (S): -2.383 0.195 0.054 -0.772 -0.601 -0.107 RESID 26 (I): 1.259 -0.069 -1.182 0.769 0.144 -0.367 RESID 27 (M): -0.885 -0.121 0.276 -0.707 -0.630 0.044 RESID 28 (T): 0.438 -0.044 1.328 0.338 0.200 0.066 RESID 29 (A): 0.879 -0.102 0.224 0.408 0.144 -0.078 RESID 30 (L): -7.291 0.056 -0.827 0.800 0.979 -0.035 RESID 31 (S): -0.501 0.129 ----- 0.529 0.863 0.113 RESID 32 (P): ----- -0.220 -0.249 -0.046 -0.814 ----- RESID 33 (Y): -4.693 -0.006 -0.491 -2.329 1.343 -0.162 RESID 34 (A): 1.752 -0.141 0.389 -0.093 1.669 0.280 RESID 35 (S): 0.589 -0.198 -1.135 -0.578 -0.949 0.096 RESID 36 (L): 2.541 -0.260 -2.051 -0.012 1.640 -0.178 RESID 37 (A): 1.186 -0.009 0.822 -1.427 0.403 0.046 RESID 38 (V): -3.882 0.235 ----- -0.215 -0.339 -0.191 RESID 39 (N): 0.691 -0.013 0.399 0.273 -0.081 -0.298 RESID 40 (N): -0.360 -0.049 -0.012 1.942 -0.778 -0.094 RESID 41 (I): 6.097 -0.038 -0.098 0.701 -1.573 0.396 RESID 42 (R): 0.981 0.038 0.354 -0.062 -1.956 1.042 RESID 43 (L): 0.088 -0.359 -0.794 0.830 0.851 0.166 RESID 44 (I): -3.458 0.089 1.351 -2.057 -2.529 -1.755 RESID 45 (K): 0.183 0.351 0.474 -1.852 1.371 1.002 RESID 46 (D): -0.738 -0.291 1.292 0.710 -0.922 0.421 RESID 47 (K): 4.903 -0.301 0.447 0.913 -0.389 0.382 RESID 48 (Q): -2.497 0.141 1.094 -0.631 0.031 0.526 RESID 49 (T): -4.867 -0.172 2.735 0.861 1.692 0.044 RESID 50 (Q): -2.364 -0.231 -0.160 0.237 -0.403 0.040 RESID 51 (Q): 3.217 0.110 0.500 0.820 -3.230 0.273 RESID 52 (N): 0.077 0.083 0.931 0.030 -1.626 -0.073 RESID 53 (R): -2.969 -0.006 0.253 1.227 1.027 0.340 RESID 54 (G): -1.692 ----- -0.659 0.147 ----- 0.220 RESID 55 (F): -3.291 0.897 1.105 -2.378 -0.659 -0.841 RESID 56 (A): 0.052 0.346 -0.089 -1.302 0.513 0.787 RESID 57 (F): -3.537 0.689 0.839 -1.416 -0.613 0.709 RESID 58 (V): 0.249 0.322 -0.713 -0.038 -0.105 0.743 RESID 59 (Q): 5.137 0.171 -0.144 0.477 -0.874 0.690 RESID 60 (L): 6.700 0.204 -0.195 0.410 -1.496 0.825 RESID 61 (S): -2.896 -0.083 -0.900 0.245 -0.079 0.010 RESID 62 (S): -3.237 -0.149 -0.093 0.219 0.517 -0.277 RESID 63 (A): 2.878 0.004 0.786 0.197 -0.436 0.567 RESID 64 (M): 6.889 -0.389 1.892 1.062 -0.414 0.287 RESID 65 (D): 0.719 -0.167 1.587 0.396 0.229 -0.768 RESID 66 (A): 0.067 -0.264 -1.019 0.692 -0.863 0.664 RESID 67 (S): -1.892 0.009 0.353 0.844 -0.263 0.653 RESID 68 (Q): -1.081 0.030 0.265 0.122 -0.243 0.602 RESID 69 (L): -0.893 0.160 -1.250 0.112 -1.218 0.294 RESID 70 (L): 1.082 -0.314 -0.748 1.146 -0.503 0.812 RESID 71 (Q): -2.689 -0.201 0.749 0.523 -0.228 -0.042 RESID 72 (I): 0.080 -0.080 1.418 -0.828 0.252 -0.830 RESID 73 (L): -0.287 -0.423 1.086 -0.179 -0.490 1.120 RESID 74 (Q): -1.184 0.027 0.061 0.407 -0.448 0.844 RESID 75 (S): -0.684 0.231 -1.225 -1.479 0.705 -0.694 RESID 76 (L): 0.099 -0.311 -1.224 0.990 0.258 -0.496 RESID 77 (H): -0.785 0.001 ----- -5.230 2.797 -0.217 RESID 78 (P): ----- -0.105 ----- 0.678 1.876 ----- RESID 79 (P): ----- 0.059 -0.753 -0.275 0.039 ----- RESID 80 (L): -0.412 -0.370 -0.707 1.380 0.224 0.172 RESID 81 (K): -1.361 0.767 0.751 -0.655 2.387 -0.312 RESID 82 (I): -7.149 -0.166 1.872 0.506 -1.496 0.015 RESID 83 (D): 1.965 0.013 -1.680 -0.960 -1.091 0.842 RESID 84 (G): -7.923 ----- 1.029 0.275 ----- 0.160 RESID 85 (K): 3.132 0.058 1.816 -2.315 -0.723 -0.755 RESID 86 (T): 4.594 0.118 0.562 1.020 -1.034 0.486 RESID 87 (I): 4.888 0.238 2.041 -1.846 -3.477 -0.583 RESID 88 (G): 1.741 ----- -0.045 0.781 ----- -0.008 RESID 89 (V): -0.103 0.810 -0.046 -0.984 0.277 0.029 RESID 90 (D): 0.372 -0.118 0.805 0.117 0.558 0.017 RESID 91 (F): 0.440 0.380 0.302 1.389 0.514 0.730 RESID 92 (A): 1.852 0.033 -0.721 -0.968 0.284 -0.096 RESID 93 (K): -3.963 0.145 -0.619 -0.478 0.109 0.172 RESID 94 (S): -2.334 -0.323 -1.422 0.414 1.070 -0.277 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 82 Average Difference: 0.355 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 89 Average Difference: -0.040 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 81 Average Difference: -0.229 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 86 Average Difference: 0.085 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 83 Average Difference: 0.101 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 82 Average Difference: -0.152 +/- 0.526 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 121.836 -0.565 RESID 9 (M): HA 4.547 4.547 4.854 -0.307 RESID 9 (M): C 174.609 174.609 173.497 1.112 RESID 9 (M): CA 55.517 55.517 55.159 0.358 RESID 9 (M): CB 31.700 31.700 35.842 -4.142 RESID 9 (M): H 8.419 8.419 7.940 0.479 RESID 10 (D): N 117.304 117.304 116.761 0.543 RESID 10 (D): HA 4.451 4.451 4.869 -0.418 RESID 10 (D): C 174.682 174.682 174.271 0.411 RESID 10 (D): CA 53.247 53.247 54.323 -1.076 RESID 10 (D): CB 40.774 40.774 41.740 -0.966 RESID 10 (D): H 7.942 7.942 8.535 -0.593 RESID 11 (T): N 114.819 114.819 114.438 0.381 RESID 11 (T): HA 5.468 5.468 4.721 0.747 RESID 11 (T): C 173.587 173.587 172.784 0.803 RESID 11 (T): CA 61.643 61.643 62.353 -0.710 RESID 11 (T): CB 71.689 71.689 71.859 -0.170 RESID 11 (T): H 7.761 7.761 7.832 -0.071 RESID 12 (I): N 123.626 123.626 122.048 1.578 RESID 12 (I): HA 4.938 4.938 4.663 0.275 RESID 12 (I): C 173.746 173.746 174.148 -0.402 RESID 12 (I): CA 59.086 59.086 59.992 -0.906 RESID 12 (I): CB 41.001 41.001 39.463 1.538 RESID 12 (I): H 9.118 9.118 8.363 0.755 RESID 13 (I): N 123.263 123.263 125.194 -1.931 RESID 13 (I): HA 5.166 5.166 4.387 0.779 RESID 13 (I): C 172.943 172.943 174.221 -1.278 RESID 13 (I): CA 58.488 58.488 58.846 -0.358 RESID 13 (I): CB 41.991 41.991 41.044 0.947 RESID 13 (I): H 9.259 9.259 8.433 0.826 RESID 14 (L): N 125.686 125.686 125.996 -0.310 RESID 14 (L): HA 5.174 5.174 4.688 0.486 RESID 14 (L): C 175.794 175.794 175.547 0.247 RESID 14 (L): CA 52.268 52.268 53.354 -1.086 RESID 14 (L): CB 43.162 43.162 43.175 -0.013 RESID 14 (L): H 8.827 8.827 8.106 0.721 RESID 15 (R): N 120.289 120.289 121.471 -1.182 RESID 15 (R): HA 5.032 5.032 4.741 0.291 RESID 15 (R): C 175.757 175.757 175.287 0.470 RESID 15 (R): CA 54.728 54.728 55.183 -0.455 RESID 15 (R): CB 33.973 33.973 34.014 -0.041 RESID 15 (R): H 9.098 9.098 7.917 1.181 RESID 16 (N): N 115.598 115.598 120.168 -4.570 RESID 16 (N): HA 4.328 4.328 4.297 0.031 RESID 16 (N): C 174.269 174.269 173.656 0.613 RESID 16 (N): CA 54.080 54.080 53.785 0.295 RESID 16 (N): CB 38.181 38.181 37.745 0.436 RESID 16 (N): H 8.272 8.272 8.510 -0.238 RESID 17 (I): N 116.192 116.192 119.962 -3.770 RESID 17 (I): HA 3.771 3.771 4.132 -0.361 RESID 17 (I): C 176.869 176.869 175.665 1.204 RESID 17 (I): CA 59.405 59.405 59.117 0.288 RESID 17 (I): CB 37.678 37.678 36.498 1.180 RESID 17 (I): H 7.647 7.647 7.040 0.607 RESID 18 (A): N 131.511 131.511 132.124 -0.613 RESID 18 (A): HA 4.320 4.320 4.356 -0.036 RESID 18 (A): CA 51.027 51.027 51.398 -0.371 RESID 18 (A): CB 17.020 17.020 18.106 -1.086 RESID 18 (A): H 9.199 9.199 8.605 0.594 RESID 19 (P): HA 4.342 4.342 4.332 0.010 RESID 19 (P): C 176.909 176.909 176.177 0.732 RESID 19 (P): CA 65.557 65.557 64.284 1.273 RESID 19 (P): CB 32.463 32.463 31.680 0.783 RESID 20 (H): N 109.918 109.918 116.639 -6.721 RESID 20 (H): HA 4.777 4.777 4.766 0.011 RESID 20 (H): C 175.678 175.678 174.450 1.228 RESID 20 (H): CA 55.177 55.177 55.051 0.126 RESID 20 (H): CB 30.529 30.529 29.186 1.343 RESID 20 (H): H 7.984 7.984 8.031 -0.047 RESID 21 (T): N 121.160 121.160 118.071 3.089 RESID 21 (T): HA 4.070 4.070 4.335 -0.265 RESID 21 (T): C 174.076 174.076 173.603 0.473 RESID 21 (T): CA 64.336 64.336 63.210 1.126 RESID 21 (T): CB 69.361 69.361 69.289 0.072 RESID 21 (T): H 6.827 6.827 7.373 -0.546 RESID 22 (V): N 119.483 119.483 122.495 -3.012 RESID 22 (V): HA 4.720 4.720 4.339 0.381 RESID 22 (V): C 177.937 177.937 175.941 1.996 RESID 22 (V): CA 58.985 58.985 60.102 -1.117 RESID 22 (V): CB 34.028 34.028 34.786 -0.758 RESID 22 (V): H 8.304 8.304 8.245 0.059 RESID 23 (V): N 122.330 122.330 123.534 -1.204 RESID 23 (V): HA 3.476 3.476 3.667 -0.191 RESID 23 (V): C 177.840 177.840 177.822 0.018 RESID 23 (V): CA 67.171 67.171 65.453 1.718 RESID 23 (V): CB 31.654 31.654 31.444 0.210 RESID 23 (V): H 8.860 8.860 8.749 0.111 RESID 24 (D): N 118.929 118.929 119.572 -0.643 RESID 24 (D): HA 4.324 4.324 4.393 -0.069 RESID 24 (D): C 178.139 178.139 178.680 -0.541 RESID 24 (D): CA 57.508 57.508 57.770 -0.263 RESID 24 (D): CB 40.618 40.618 40.722 -0.104 RESID 24 (D): H 8.798 8.798 8.635 0.163 RESID 25 (S): N 113.808 113.808 115.872 -2.064 RESID 25 (S): HA 4.343 4.343 4.255 0.088 RESID 25 (S): C 177.038 177.038 176.927 0.111 RESID 25 (S): CA 61.002 61.002 61.209 -0.207 RESID 25 (S): CB 62.116 62.116 63.240 -1.124 RESID 25 (S): H 7.522 7.522 7.570 -0.048 RESID 26 (I): N 122.519 122.519 121.759 0.760 RESID 26 (I): HA 3.580 3.580 3.756 -0.176 RESID 26 (I): C 176.635 176.635 177.963 -1.328 RESID 26 (I): CA 65.165 65.165 64.710 0.454 RESID 26 (I): CB 37.504 37.504 37.162 0.342 RESID 26 (I): H 7.360 7.360 7.914 -0.554 RESID 27 (M): N 118.314 118.314 119.230 -0.916 RESID 27 (M): HA 3.923 3.923 4.232 -0.309 RESID 27 (M): C 179.299 179.299 178.286 1.013 RESID 27 (M): CA 58.969 58.969 58.898 0.071 RESID 27 (M): CB 31.962 31.962 32.257 -0.294 RESID 27 (M): H 8.071 8.071 7.623 0.448 RESID 28 (T): N 115.656 115.656 113.431 2.225 RESID 28 (T): HA 3.909 3.909 4.187 -0.278 RESID 28 (T): C 176.593 176.593 176.453 0.140 RESID 28 (T): CA 66.572 66.572 65.324 1.248 RESID 28 (T): CB 68.691 68.691 68.780 -0.089 RESID 28 (T): H 8.495 8.495 7.666 0.829 RESID 29 (A): N 122.758 122.758 123.160 -0.402 RESID 29 (A): HA 4.206 4.206 4.364 -0.158 RESID 29 (A): C 178.294 178.294 177.962 0.332 RESID 29 (A): CA 54.413 54.413 54.443 -0.030 RESID 29 (A): CB 19.139 19.139 19.098 0.041 RESID 29 (A): H 7.502 7.502 8.387 -0.885 RESID 30 (L): N 111.753 111.753 117.743 -5.990 RESID 30 (L): HA 4.626 4.626 4.566 0.060 RESID 30 (L): C 177.647 177.647 178.647 -1.000 RESID 30 (L): CA 55.298 55.298 54.679 0.619 RESID 30 (L): CB 43.136 43.136 42.124 1.012 RESID 30 (L): H 7.632 7.632 7.665 -0.033 RESID 31 (S): N 117.879 117.879 117.839 0.040 RESID 31 (S): HA 4.593 4.593 4.555 0.038 RESID 31 (S): CA 62.769 62.769 62.856 -0.087 RESID 31 (S): CB 63.014 63.014 62.131 0.883 RESID 31 (S): H 7.959 7.959 7.741 0.218 RESID 32 (P): HA 4.167 4.167 4.369 -0.202 RESID 32 (P): C 176.529 176.529 176.180 0.349 RESID 32 (P): CA 64.668 64.668 64.307 0.361 RESID 32 (P): CB 30.522 30.522 31.583 -1.061 RESID 33 (Y): N 113.088 113.088 117.206 -4.118 RESID 33 (Y): HA 4.619 4.619 4.628 -0.009 RESID 33 (Y): C 174.870 174.870 175.218 -0.348 RESID 33 (Y): CA 56.724 56.724 58.481 -1.757 RESID 33 (Y): CB 40.679 40.679 39.585 1.094 RESID 33 (Y): H 7.763 7.763 7.309 0.454 RESID 34 (A): N 120.153 120.153 118.217 1.936 RESID 34 (A): HA 4.475 4.475 4.512 -0.037 RESID 34 (A): C 174.951 174.951 174.526 0.425 RESID 34 (A): CA 51.497 51.497 52.081 -0.584 RESID 34 (A): CB 22.465 22.465 20.199 2.266 RESID 34 (A): H 7.893 7.893 7.952 -0.059 RESID 35 (S): N 116.020 116.020 115.204 0.816 RESID 35 (S): HA 4.552 4.552 4.874 -0.322 RESID 35 (S): C 173.636 173.636 174.569 -0.933 RESID 35 (S): CA 57.074 57.074 57.636 -0.562 RESID 35 (S): CB 62.425 62.425 63.952 -1.527 RESID 35 (S): H 8.524 8.524 8.496 0.028 RESID 36 (L): N 126.128 126.128 122.365 3.763 RESID 36 (L): HA 4.612 4.612 4.874 -0.262 RESID 36 (L): C 174.412 174.412 176.427 -2.015 RESID 36 (L): CA 53.671 53.671 53.465 0.206 RESID 36 (L): CB 44.941 44.941 43.468 1.473 RESID 36 (L): H 8.087 8.087 8.271 -0.184 RESID 37 (A): N 122.973 122.973 122.314 0.659 RESID 37 (A): HA 4.713 4.713 4.711 0.002 RESID 37 (A): C 178.657 178.657 177.756 0.901 RESID 37 (A): CA 50.220 50.220 51.119 -0.899 RESID 37 (A): CB 21.462 21.462 21.608 -0.146 RESID 37 (A): H 8.295 8.295 8.362 -0.067 RESID 38 (V): N 120.371 120.371 123.912 -3.541 RESID 38 (V): HA 3.790 3.790 3.630 0.161 RESID 38 (V): CA 66.004 66.004 65.201 0.803 RESID 38 (V): CB 31.690 31.690 31.602 0.088 RESID 38 (V): H 8.650 8.650 8.719 -0.069 RESID 39 (N): N 114.240 114.240 116.621 -2.381 RESID 39 (N): HA 4.614 4.614 4.629 -0.015 RESID 39 (N): C 175.715 175.715 175.316 0.399 RESID 39 (N): CA 54.439 54.439 54.271 0.168 RESID 39 (N): CB 37.464 37.464 38.291 -0.827 RESID 39 (N): H 8.091 8.091 8.522 -0.431 RESID 40 (N): N 116.388 116.388 117.275 -0.887 RESID 40 (N): HA 4.864 4.864 4.912 -0.048 RESID 40 (N): C 173.459 173.459 173.201 0.258 RESID 40 (N): CA 54.519 54.519 52.263 2.256 RESID 40 (N): CB 40.087 40.087 40.592 -0.505 RESID 40 (N): H 8.132 8.132 8.341 -0.209 RESID 41 (I): N 119.763 119.763 114.456 5.307 RESID 41 (I): HA 4.869 4.869 4.793 0.076 RESID 41 (I): C 174.445 174.445 174.424 0.021 RESID 41 (I): CA 60.182 60.182 59.870 0.312 RESID 41 (I): CB 39.408 39.408 40.833 -1.425 RESID 41 (I): H 7.685 7.685 7.327 0.358 RESID 42 (R): N 126.605 126.605 126.804 -0.199 RESID 42 (R): HA 4.734 4.734 4.705 0.029 RESID 42 (R): C 174.592 174.592 174.585 0.007 RESID 42 (R): CA 54.692 54.692 55.007 -0.315 RESID 42 (R): CB 32.280 32.280 33.241 -0.961 RESID 42 (R): H 9.212 9.212 8.255 0.957 RESID 43 (L): N 127.710 127.710 128.354 -0.644 RESID 43 (L): HA 4.319 4.319 4.628 -0.309 RESID 43 (L): C 175.289 175.289 175.558 -0.269 RESID 43 (L): CA 54.011 54.011 54.181 -0.169 RESID 43 (L): CB 43.209 43.209 43.190 0.019 RESID 43 (L): H 8.903 8.903 8.789 0.114 RESID 44 (I): N 124.488 124.488 128.245 -3.757 RESID 44 (I): HA 4.099 4.099 4.016 0.083 RESID 44 (I): C 176.243 176.243 174.677 1.566 RESID 44 (I): CA 59.798 59.798 62.655 -2.857 RESID 44 (I): CB 35.484 35.484 39.001 -3.517 RESID 44 (I): H 6.868 6.868 8.536 -1.668 RESID 45 (K): N 129.531 129.531 128.176 1.355 RESID 45 (K): HA 4.709 4.709 4.477 0.232 RESID 45 (K): C 176.145 176.145 175.132 1.013 RESID 45 (K): CA 54.578 54.578 55.094 -0.516 RESID 45 (K): CB 35.087 35.087 34.562 0.526 RESID 45 (K): H 9.033 9.033 8.219 0.814 RESID 46 (D): N 123.192 123.192 121.852 1.340 RESID 46 (D): HA 4.526 4.526 4.816 -0.290 RESID 46 (D): C 177.108 177.108 175.913 1.195 RESID 46 (D): CA 53.859 53.859 52.471 1.388 RESID 46 (D): CB 42.891 42.891 43.725 -0.834 RESID 46 (D): H 8.645 8.645 8.221 0.424 RESID 47 (K): N 126.940 126.940 123.262 3.678 RESID 47 (K): HA 3.983 3.983 4.290 -0.307 RESID 47 (K): C 177.408 177.408 176.858 0.550 RESID 47 (K): CA 58.805 58.805 58.412 0.393 RESID 47 (K): CB 32.396 32.396 32.948 -0.552 RESID 47 (K): H 8.915 8.915 8.622 0.293 RESID 48 (Q): N 116.852 116.852 117.269 -0.417 RESID 48 (Q): HA 4.316 4.316 4.267 0.049 RESID 48 (Q): C 177.822 177.822 176.679 1.143 RESID 48 (Q): CA 57.946 57.946 57.976 -0.030 RESID 48 (Q): CB 29.352 29.352 29.803 -0.451 RESID 48 (Q): H 8.615 8.615 8.642 -0.027 RESID 49 (T): N 108.192 108.192 112.545 -4.353 RESID 49 (T): HA 4.337 4.337 4.390 -0.053 RESID 49 (T): C 175.848 175.848 174.165 1.683 RESID 49 (T): CA 61.996 61.996 61.767 0.229 RESID 49 (T): CB 70.662 70.662 69.405 1.257 RESID 49 (T): H 8.148 8.148 7.835 0.313 RESID 50 (Q): N 114.467 114.467 118.284 -3.817 RESID 50 (Q): HA 3.898 3.898 4.184 -0.286 RESID 50 (Q): C 174.618 174.618 174.615 0.003 RESID 50 (Q): CA 57.397 57.397 57.436 -0.039 RESID 50 (Q): CB 26.124 26.124 26.859 -0.735 RESID 50 (Q): H 8.256 8.256 8.436 -0.180 RESID 51 (Q): N 116.721 116.721 114.437 2.284 RESID 51 (Q): HA 4.519 4.519 4.360 0.159 RESID 51 (Q): C 175.799 175.799 174.495 1.304 RESID 51 (Q): CA 54.428 54.428 53.499 0.929 RESID 51 (Q): CB 30.296 30.296 32.642 -2.346 RESID 51 (Q): H 7.769 7.769 7.615 0.154 RESID 52 (N): N 119.547 119.547 118.983 0.564 RESID 52 (N): HA 4.708 4.708 4.577 0.131 RESID 52 (N): C 176.894 176.894 176.024 0.870 RESID 52 (N): CA 53.998 53.998 53.909 0.089 RESID 52 (N): CB 37.331 37.331 38.812 -1.480 RESID 52 (N): H 8.830 8.830 8.759 0.071 RESID 53 (R): N 121.726 121.726 125.549 -3.823 RESID 53 (R): HA 4.203 4.203 4.225 -0.022 RESID 53 (R): C 176.564 176.564 176.587 -0.023 RESID 53 (R): CA 57.098 57.098 55.902 1.196 RESID 53 (R): CB 30.886 30.886 29.821 1.065 RESID 53 (R): H 8.420 8.420 8.534 -0.114 RESID 54 (G): N 104.268 104.268 106.476 -2.208 RESID 54 (G): C 172.016 172.016 172.729 -0.713 RESID 54 (G): CA 44.902 44.902 45.007 -0.105 RESID 54 (G): H 8.700 8.700 8.744 -0.044 RESID 55 (F): N 114.641 114.641 117.391 -2.750 RESID 55 (F): HA 5.969 5.969 4.919 1.050 RESID 55 (F): C 174.358 174.358 173.194 1.164 RESID 55 (F): CA 53.939 53.939 56.722 -2.784 RESID 55 (F): CB 42.087 42.087 42.841 -0.754 RESID 55 (F): H 6.721 6.721 7.221 -0.500 RESID 56 (A): N 122.120 122.120 121.759 0.361 RESID 56 (A): HA 5.095 5.095 4.741 0.354 RESID 56 (A): C 174.558 174.558 174.564 -0.006 RESID 56 (A): CA 49.927 49.927 51.229 -1.302 RESID 56 (A): CB 22.945 22.945 22.573 0.371 RESID 56 (A): H 8.979 8.979 8.185 0.794 RESID 57 (F): N 118.763 118.763 121.047 -2.284 RESID 57 (F): HA 5.511 5.511 4.826 0.685 RESID 57 (F): C 175.516 175.516 174.440 1.076 RESID 57 (F): CA 56.253 56.253 57.610 -1.357 RESID 57 (F): CB 41.611 41.611 42.184 -0.573 RESID 57 (F): H 8.778 8.778 8.030 0.748 RESID 58 (V): N 123.023 123.023 122.583 0.440 RESID 58 (V): HA 4.781 4.781 4.482 0.299 RESID 58 (V): C 173.444 173.444 173.602 -0.158 RESID 58 (V): CA 61.179 61.179 61.139 0.040 RESID 58 (V): CB 33.526 33.526 34.394 -0.868 RESID 58 (V): H 9.312 9.312 8.261 1.051 RESID 59 (Q): N 129.498 129.498 125.136 4.362 RESID 59 (Q): HA 4.888 4.888 4.698 0.190 RESID 59 (Q): C 174.677 174.677 174.026 0.651 RESID 59 (Q): CA 55.204 55.204 54.520 0.684 RESID 59 (Q): CB 30.326 30.326 32.306 -1.980 RESID 59 (Q): H 8.907 8.907 8.290 0.617 RESID 60 (L): N 127.718 127.718 122.858 4.860 RESID 60 (L): HA 4.862 4.862 4.703 0.159 RESID 60 (L): C 177.248 177.248 177.589 -0.341 RESID 60 (L): CA 53.243 53.243 52.966 0.277 RESID 60 (L): CB 41.995 41.995 44.449 -2.454 RESID 60 (L): H 8.774 8.774 7.813 0.961 RESID 61 (S): N 112.701 112.701 115.475 -2.774 RESID 61 (S): HA 4.192 4.192 4.178 0.014 RESID 61 (S): C 173.839 173.839 174.264 -0.425 RESID 61 (S): CA 60.890 60.890 60.315 0.575 RESID 61 (S): CB 63.642 63.642 63.599 0.043 RESID 61 (S): H 8.792 8.792 8.692 0.100 RESID 62 (S): N 110.256 110.256 113.239 -2.983 RESID 62 (S): HA 4.770 4.770 4.571 0.199 RESID 62 (S): C 174.043 174.043 174.262 -0.219 RESID 62 (S): CA 56.839 56.839 57.293 -0.454 RESID 62 (S): CB 66.356 66.356 65.287 1.069 RESID 62 (S): H 7.550 7.550 7.614 -0.064 RESID 63 (A): N 125.064 125.064 124.101 0.963 RESID 63 (A): HA 4.384 4.384 4.265 0.119 RESID 63 (A): C 180.168 180.168 179.730 0.438 RESID 63 (A): CA 54.544 54.544 55.052 -0.508 RESID 63 (A): CB 18.284 18.284 18.901 -0.617 RESID 63 (A): H 9.151 9.151 8.509 0.642 RESID 64 (M): N 119.416 119.416 118.956 0.460 RESID 64 (M): HA 4.270 4.270 4.228 0.042 RESID 64 (M): C 178.312 178.312 177.009 1.303 RESID 64 (M): CA 58.653 58.653 58.918 -0.265 RESID 64 (M): CB 32.010 32.010 32.083 -0.073 RESID 64 (M): H 8.423 8.423 8.421 0.002 RESID 65 (D): N 120.309 120.309 118.310 1.999 RESID 65 (D): HA 4.415 4.415 4.245 0.170 RESID 65 (D): C 179.109 179.109 178.167 0.942 RESID 65 (D): CA 57.239 57.239 58.749 -1.510 RESID 65 (D): CB 40.947 40.947 40.186 0.761 RESID 65 (D): H 7.984 7.984 8.923 -0.939 RESID 66 (A): N 122.883 122.883 121.339 1.544 RESID 66 (A): HA 4.027 4.027 4.161 -0.134 RESID 66 (A): C 178.172 178.172 179.849 -1.677 RESID 66 (A): CA 55.789 55.789 55.308 0.481 RESID 66 (A): CB 18.267 18.267 18.478 -0.211 RESID 66 (A): H 8.023 8.023 7.712 0.311 RESID 67 (S): N 112.975 112.975 114.202 -1.227 RESID 67 (S): HA 4.228 4.228 4.388 -0.160 RESID 67 (S): C 177.181 177.181 176.950 0.231 RESID 67 (S): CA 62.615 62.615 61.710 0.905 RESID 67 (S): CB 62.644 62.644 62.831 -0.187 RESID 67 (S): H 8.562 8.562 7.807 0.755 RESID 68 (Q): N 120.520 120.520 123.091 -2.571 RESID 68 (Q): HA 4.093 4.093 4.134 -0.041 RESID 68 (Q): C 178.197 178.197 178.336 -0.139 RESID 68 (Q): CA 58.937 58.937 59.005 -0.069 RESID 68 (Q): CB 28.564 28.564 28.865 -0.301 RESID 68 (Q): H 8.175 8.175 8.448 -0.273 RESID 69 (L): N 119.631 119.631 120.546 -0.915 RESID 69 (L): HA 4.194 4.194 4.125 0.069 RESID 69 (L): C 177.898 177.898 179.193 -1.295 RESID 69 (L): CA 57.533 57.533 57.498 0.035 RESID 69 (L): CB 40.602 40.602 41.912 -1.310 RESID 69 (L): H 7.924 7.924 8.504 -0.580 RESID 70 (L): N 119.649 119.649 119.095 0.554 RESID 70 (L): HA 3.562 3.562 3.940 -0.378 RESID 70 (L): C 177.977 177.977 178.600 -0.623 RESID 70 (L): CA 59.204 59.204 57.427 1.777 RESID 70 (L): CB 41.189 41.189 41.789 -0.600 RESID 70 (L): H 8.405 8.405 7.444 0.961 RESID 71 (Q): N 116.221 116.221 119.468 -3.247 RESID 71 (Q): HA 3.938 3.938 4.168 -0.230 RESID 71 (Q): C 179.411 179.411 178.644 0.767 RESID 71 (Q): CA 59.029 59.029 58.517 0.512 RESID 71 (Q): CB 28.425 28.425 28.962 -0.537 RESID 71 (Q): H 7.768 7.768 7.883 -0.115 RESID 72 (I): N 120.460 120.460 119.990 0.470 RESID 72 (I): HA 3.605 3.605 3.818 -0.213 RESID 72 (I): C 179.379 179.379 177.441 1.938 RESID 72 (I): CA 64.659 64.659 64.902 -0.243 RESID 72 (I): CB 38.253 38.253 38.302 -0.049 RESID 72 (I): H 7.813 7.813 8.724 -0.911 RESID 73 (L): N 117.930 117.930 118.895 -0.965 RESID 73 (L): HA 3.796 3.796 4.268 -0.472 RESID 73 (L): C 179.986 179.986 178.740 1.246 RESID 73 (L): CA 57.497 57.497 57.397 0.101 RESID 73 (L): CB 41.805 41.805 42.362 -0.557 RESID 73 (L): H 8.559 8.559 7.520 1.039 RESID 74 (Q): N 115.826 115.826 116.628 -0.802 RESID 74 (Q): HA 4.078 4.078 4.104 -0.026 RESID 74 (Q): C 177.298 177.298 176.908 0.390 RESID 74 (Q): CA 58.250 58.250 57.593 0.658 RESID 74 (Q): CB 28.302 28.302 28.629 -0.327 RESID 74 (Q): H 8.532 8.532 7.760 0.772 RESID 75 (S): N 113.277 113.277 114.082 -0.805 RESID 75 (S): HA 4.507 4.507 4.275 0.232 RESID 75 (S): C 173.692 173.692 175.233 -1.541 RESID 75 (S): CA 58.407 58.407 59.520 -1.113 RESID 75 (S): CB 64.275 64.275 63.427 0.848 RESID 75 (S): H 7.440 7.440 7.595 -0.155 RESID 76 (L): N 123.030 123.030 122.882 0.148 RESID 76 (L): HA 3.987 3.987 4.317 -0.330 RESID 76 (L): C 176.401 176.401 177.447 -1.046 RESID 76 (L): CA 56.010 56.010 54.938 1.072 RESID 76 (L): CB 42.701 42.701 42.618 0.083 RESID 76 (L): H 6.786 6.786 7.280 -0.494 RESID 77 (H): N 120.900 120.900 120.901 -0.001 RESID 77 (H): HA 4.493 4.493 4.464 0.029 RESID 77 (H): CA 53.740 53.740 58.583 -4.843 RESID 77 (H): CB 31.580 31.580 29.033 2.547 RESID 77 (H): H 8.357 8.357 8.604 -0.247 RESID 78 (P): HA 4.627 4.627 4.678 -0.051 RESID 78 (P): CA 62.448 62.448 61.632 0.816 RESID 78 (P): CB 32.844 32.844 31.415 1.429 RESID 79 (P): HA 4.231 4.231 4.159 0.072 RESID 79 (P): C 175.799 175.799 176.599 -0.800 RESID 79 (P): CA 62.624 62.624 62.844 -0.220 RESID 79 (P): CB 32.593 32.593 32.541 0.052 RESID 80 (L): N 121.651 121.651 122.044 -0.393 RESID 80 (L): HA 3.971 3.971 4.252 -0.281 RESID 80 (L): C 174.875 174.875 175.826 -0.951 RESID 80 (L): CA 56.171 56.171 55.197 0.974 RESID 80 (L): CB 42.675 42.675 42.444 0.231 RESID 80 (L): H 8.384 8.384 8.248 0.136 RESID 81 (K): N 126.172 126.172 127.892 -1.720 RESID 81 (K): HA 5.450 5.450 4.589 0.861 RESID 81 (K): C 176.310 176.310 175.182 1.128 RESID 81 (K): CA 54.328 54.328 54.790 -0.462 RESID 81 (K): CB 36.323 36.323 33.649 2.674 RESID 81 (K): H 8.042 8.042 8.368 -0.326 RESID 82 (I): N 119.954 119.954 126.448 -6.494 RESID 82 (I): HA 4.147 4.147 4.270 -0.123 RESID 82 (I): C 176.640 176.640 175.024 1.616 RESID 82 (I): CA 60.991 60.991 60.037 0.954 RESID 82 (I): CB 40.795 40.795 41.221 -0.427 RESID 82 (I): H 8.228 8.228 8.028 0.200 RESID 83 (D): N 130.602 130.602 128.436 2.166 RESID 83 (D): HA 4.362 4.362 4.298 0.064 RESID 83 (D): C 175.085 175.085 176.684 -1.599 RESID 83 (D): CA 55.748 55.748 56.757 -1.009 RESID 83 (D): CB 39.586 39.586 40.703 -1.117 RESID 83 (D): H 9.722 9.722 8.903 0.819 RESID 84 (G): N 101.547 101.547 110.120 -8.573 RESID 84 (G): C 173.949 173.949 172.689 1.260 RESID 84 (G): CA 45.247 45.247 44.930 0.317 RESID 84 (G): H 8.599 8.599 8.510 0.089 RESID 85 (K): N 120.846 120.846 118.645 2.201 RESID 85 (K): HA 4.560 4.560 4.588 -0.028 RESID 85 (K): C 175.798 175.798 174.160 1.638 RESID 85 (K): CA 52.898 52.898 55.183 -2.285 RESID 85 (K): CB 32.937 32.937 33.713 -0.776 RESID 85 (K): H 7.578 7.578 8.197 -0.619 RESID 86 (T): N 119.548 119.548 115.300 4.248 RESID 86 (T): HA 4.395 4.395 4.169 0.226 RESID 86 (T): C 174.696 174.696 174.084 0.612 RESID 86 (T): CA 63.603 63.603 62.857 0.746 RESID 86 (T): CB 68.329 68.329 69.179 -0.850 RESID 86 (T): H 8.758 8.758 8.219 0.539 RESID 87 (I): N 132.086 132.086 125.023 7.063 RESID 87 (I): HA 4.528 4.528 4.244 0.284 RESID 87 (I): C 176.269 176.269 174.315 1.954 RESID 87 (I): CA 57.599 57.599 59.538 -1.939 RESID 87 (I): CB 37.170 37.170 40.657 -3.487 RESID 87 (I): H 8.407 8.407 9.030 -0.623 RESID 88 (G): N 114.226 114.226 112.779 1.447 RESID 88 (G): C 172.666 172.666 172.540 0.126 RESID 88 (G): CA 44.208 44.208 43.473 0.735 RESID 88 (G): H 8.022 8.022 7.979 0.043 RESID 89 (V): N 119.262 119.262 119.489 -0.227 RESID 89 (V): HA 5.252 5.252 4.436 0.816 RESID 89 (V): C 174.219 174.219 174.383 -0.164 RESID 89 (V): CA 59.917 59.917 61.128 -1.211 RESID 89 (V): CB 34.792 34.792 34.784 0.008 RESID 89 (V): H 8.459 8.459 8.339 0.120 RESID 90 (D): N 123.464 123.464 124.145 -0.681 RESID 90 (D): HA 4.676 4.676 4.759 -0.083 RESID 90 (D): C 175.613 175.613 174.820 0.793 RESID 90 (D): CA 52.689 52.689 53.164 -0.475 RESID 90 (D): CB 44.565 44.565 44.141 0.424 RESID 90 (D): H 8.387 8.387 8.133 0.254 RESID 91 (F): N 119.869 119.869 119.659 0.210 RESID 91 (F): HA 4.766 4.766 4.503 0.263 RESID 91 (F): C 176.387 176.387 177.042 -0.655 RESID 91 (F): CA 59.637 59.637 59.054 0.583 RESID 91 (F): CB 40.614 40.614 40.166 0.448 RESID 91 (F): H 9.207 9.207 8.474 0.733 RESID 92 (A): N 123.936 123.936 123.597 0.339 RESID 92 (A): HA 4.325 4.325 4.716 -0.391 RESID 92 (A): C 176.430 176.430 176.584 -0.154 RESID 92 (A): CA 52.064 52.064 51.059 1.005 RESID 92 (A): CB 19.567 19.567 17.637 1.930 RESID 92 (A): H 8.413 8.413 8.813 -0.400 RESID 93 (K): N 121.004 121.004 121.186 -0.182 RESID 93 (K): HA 4.328 4.328 4.283 0.045 RESID 93 (K): C 176.363 176.363 177.162 -0.799 RESID 93 (K): CA 56.167 56.167 58.081 -1.914 RESID 93 (K): CB 33.446 33.446 32.866 0.580 RESID 93 (K): H 8.467 8.467 8.124 0.343 RESID 94 (S): N 117.296 117.296 115.647 1.649 RESID 94 (S): HA 4.324 4.324 4.387 -0.063 RESID 94 (S): C 173.081 173.081 174.862 -1.781 RESID 94 (S): CA 58.115 58.115 57.882 0.233 RESID 94 (S): CB 63.948 63.948 62.868 1.080 RESID 94 (S): H 8.294 8.294 7.994 0.300 N HA C CA CB H RESID 10 (D): 0.543 -0.418 0.411 -1.076 -0.966 -0.593 RESID 11 (T): 0.381 0.747 0.803 -0.710 -0.170 -0.071 RESID 12 (I): 1.578 0.275 -0.402 -0.906 1.538 0.755 RESID 13 (I): -1.931 0.779 -1.278 -0.358 0.947 0.826 RESID 14 (L): -0.310 0.486 0.247 -1.086 -0.013 0.721 RESID 15 (R): -1.182 0.291 0.470 -0.455 -0.041 1.181 RESID 16 (N): -4.570 0.031 0.613 0.295 0.436 -0.238 RESID 17 (I): -3.770 -0.361 1.204 0.288 1.180 0.607 RESID 18 (A): -0.613 -0.036 ----- -0.371 -1.086 0.594 RESID 19 (P): ----- 0.010 0.732 1.273 0.783 ----- RESID 20 (H): -6.721 0.011 1.228 0.126 1.343 -0.047 RESID 21 (T): 3.089 -0.265 0.473 1.126 0.072 -0.546 RESID 22 (V): -3.012 0.381 1.996 -1.117 -0.758 0.059 RESID 23 (V): -1.204 -0.191 0.018 1.718 0.210 0.111 RESID 24 (D): -0.643 -0.069 -0.541 -0.263 -0.104 0.163 RESID 25 (S): -2.064 0.088 0.111 -0.207 -1.124 -0.048 RESID 26 (I): 0.760 -0.176 -1.328 0.454 0.342 -0.554 RESID 27 (M): -0.916 -0.309 1.013 0.071 -0.294 0.448 RESID 28 (T): 2.225 -0.278 0.140 1.248 -0.089 0.829 RESID 29 (A): -0.402 -0.158 0.332 -0.030 0.041 -0.885 RESID 30 (L): -5.990 0.060 -1.000 0.619 1.012 -0.033 RESID 31 (S): 0.040 0.038 ----- -0.087 0.883 0.218 RESID 32 (P): ----- -0.202 0.349 0.361 -1.061 ----- RESID 33 (Y): -4.118 -0.009 -0.348 -1.757 1.094 0.454 RESID 34 (A): 1.936 -0.037 0.425 -0.584 2.266 -0.059 RESID 35 (S): 0.816 -0.322 -0.933 -0.562 -1.527 0.028 RESID 36 (L): 3.763 -0.262 -2.015 0.206 1.473 -0.184 RESID 37 (A): 0.659 0.002 0.901 -0.899 -0.146 -0.067 RESID 38 (V): -3.541 0.161 ----- 0.803 0.088 -0.069 RESID 39 (N): -2.381 -0.015 0.399 0.168 -0.827 -0.431 RESID 40 (N): -0.887 -0.048 0.258 2.256 -0.505 -0.209 RESID 41 (I): 5.307 0.076 0.021 0.312 -1.425 0.358 RESID 42 (R): -0.199 0.029 0.007 -0.315 -0.961 0.957 RESID 43 (L): -0.644 -0.309 -0.269 -0.169 0.019 0.114 RESID 44 (I): -3.757 0.083 1.566 -2.857 -3.517 -1.668 RESID 45 (K): 1.355 0.232 1.013 -0.516 0.526 0.814 RESID 46 (D): 1.340 -0.290 1.195 1.388 -0.834 0.424 RESID 47 (K): 3.678 -0.307 0.550 0.393 -0.552 0.293 RESID 48 (Q): -0.417 0.049 1.143 -0.030 -0.451 -0.027 RESID 49 (T): -4.353 -0.053 1.683 0.229 1.257 0.313 RESID 50 (Q): -3.817 -0.286 0.003 -0.039 -0.735 -0.180 RESID 51 (Q): 2.284 0.159 1.304 0.929 -2.346 0.154 RESID 52 (N): 0.564 0.131 0.870 0.089 -1.480 0.071 RESID 53 (R): -3.823 -0.022 -0.023 1.196 1.065 -0.114 RESID 54 (G): -2.208 ----- -0.713 -0.105 ----- -0.044 RESID 55 (F): -2.750 1.050 1.164 -2.784 -0.754 -0.500 RESID 56 (A): 0.361 0.354 -0.006 -1.302 0.371 0.794 RESID 57 (F): -2.284 0.685 1.076 -1.357 -0.573 0.748 RESID 58 (V): 0.440 0.299 -0.158 0.040 -0.868 1.051 RESID 59 (Q): 4.362 0.190 0.651 0.684 -1.980 0.617 RESID 60 (L): 4.860 0.159 -0.341 0.277 -2.454 0.961 RESID 61 (S): -2.774 0.014 -0.425 0.575 0.043 0.100 RESID 62 (S): -2.983 0.199 -0.219 -0.454 1.069 -0.064 RESID 63 (A): 0.963 0.119 0.438 -0.508 -0.617 0.642 RESID 64 (M): 0.460 0.042 1.303 -0.265 -0.073 0.002 RESID 65 (D): 1.999 0.170 0.942 -1.510 0.761 -0.939 RESID 66 (A): 1.544 -0.134 -1.677 0.481 -0.211 0.311 RESID 67 (S): -1.227 -0.160 0.231 0.905 -0.187 0.755 RESID 68 (Q): -2.571 -0.041 -0.139 -0.069 -0.301 -0.273 RESID 69 (L): -0.915 0.069 -1.295 0.035 -1.310 -0.580 RESID 70 (L): 0.554 -0.378 -0.623 1.777 -0.600 0.961 RESID 71 (Q): -3.247 -0.230 0.767 0.512 -0.537 -0.115 RESID 72 (I): 0.470 -0.213 1.938 -0.243 -0.049 -0.911 RESID 73 (L): -0.965 -0.472 1.246 0.101 -0.557 1.039 RESID 74 (Q): -0.802 -0.026 0.390 0.658 -0.327 0.772 RESID 75 (S): -0.805 0.232 -1.541 -1.113 0.848 -0.155 RESID 76 (L): 0.148 -0.330 -1.046 1.072 0.083 -0.494 RESID 77 (H): -0.001 0.029 ----- -4.843 2.547 -0.247 RESID 78 (P): ----- -0.051 ----- 0.816 1.429 ----- RESID 79 (P): ----- 0.072 -0.800 -0.220 0.052 ----- RESID 80 (L): -0.393 -0.281 -0.951 0.974 0.231 0.136 RESID 81 (K): -1.720 0.861 1.128 -0.462 2.674 -0.326 RESID 82 (I): -6.494 -0.123 1.616 0.954 -0.427 0.200 RESID 83 (D): 2.166 0.064 -1.599 -1.009 -1.117 0.819 RESID 84 (G): -8.573 ----- 1.260 0.317 ----- 0.089 RESID 85 (K): 2.201 -0.028 1.638 -2.285 -0.776 -0.619 RESID 86 (T): 4.248 0.226 0.612 0.746 -0.850 0.539 RESID 87 (I): 7.063 0.284 1.954 -1.939 -3.487 -0.623 RESID 88 (G): 1.447 ----- 0.126 0.735 ----- 0.043 RESID 89 (V): -0.227 0.816 -0.164 -1.211 0.008 0.120 RESID 90 (D): -0.681 -0.083 0.793 -0.475 0.424 0.254 RESID 91 (F): 0.210 0.263 -0.655 0.583 0.448 0.733 RESID 92 (A): 0.339 -0.391 -0.154 1.005 1.930 -0.400 RESID 93 (K): -0.182 0.045 -0.799 -1.914 0.580 0.343 RESID 94 (S): 1.649 -0.063 -1.781 0.233 1.080 0.300 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 82 Average Difference: 0.461 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 89 Average Difference: -0.041 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 81 Average Difference: -0.230 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 86 Average Difference: 0.105 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 83 Average Difference: 0.145 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 82 Average Difference: -0.134 +/- 0.542 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 121.164 0.107 RESID 9 (M): HA 4.547 4.547 4.563 -0.016 RESID 9 (M): C 174.609 174.609 174.839 -0.230 RESID 9 (M): CA 55.517 55.517 56.076 -0.559 RESID 9 (M): CB 31.700 31.700 32.646 -0.946 RESID 9 (M): H 8.419 8.419 8.312 0.107 RESID 10 (D): N 117.304 117.304 121.676 -4.372 RESID 10 (D): HA 4.451 4.451 4.793 -0.342 RESID 10 (D): C 174.682 174.682 174.562 0.120 RESID 10 (D): CA 53.247 53.247 54.077 -0.830 RESID 10 (D): CB 40.774 40.774 41.512 -0.738 RESID 10 (D): H 7.942 7.942 8.562 -0.620 RESID 11 (T): N 114.819 114.819 113.734 1.085 RESID 11 (T): HA 5.468 5.468 4.771 0.697 RESID 11 (T): C 173.587 173.587 172.592 0.995 RESID 11 (T): CA 61.643 61.643 61.749 -0.106 RESID 11 (T): CB 71.689 71.689 72.148 -0.459 RESID 11 (T): H 7.761 7.761 7.742 0.019 RESID 12 (I): N 123.626 123.626 121.425 2.201 RESID 12 (I): HA 4.938 4.938 4.757 0.181 RESID 12 (I): C 173.746 173.746 173.911 -0.165 RESID 12 (I): CA 59.086 59.086 59.248 -0.162 RESID 12 (I): CB 41.001 41.001 41.560 -0.559 RESID 12 (I): H 9.118 9.118 9.156 -0.038 RESID 13 (I): N 123.263 123.263 120.686 2.577 RESID 13 (I): HA 5.166 5.166 4.519 0.647 RESID 13 (I): C 172.943 172.943 173.633 -0.690 RESID 13 (I): CA 58.488 58.488 59.188 -0.700 RESID 13 (I): CB 41.991 41.991 41.940 0.051 RESID 13 (I): H 9.259 9.259 8.429 0.830 RESID 14 (L): N 125.686 125.686 126.706 -1.020 RESID 14 (L): HA 5.174 5.174 4.686 0.488 RESID 14 (L): C 175.794 175.794 175.507 0.287 RESID 14 (L): CA 52.268 52.268 53.502 -1.234 RESID 14 (L): CB 43.162 43.162 42.752 0.410 RESID 14 (L): H 8.827 8.827 8.282 0.545 RESID 15 (R): N 120.289 120.289 122.100 -1.811 RESID 15 (R): HA 5.032 5.032 4.797 0.235 RESID 15 (R): C 175.757 175.757 175.415 0.342 RESID 15 (R): CA 54.728 54.728 55.003 -0.275 RESID 15 (R): CB 33.973 33.973 34.144 -0.171 RESID 15 (R): H 9.098 9.098 7.859 1.239 RESID 16 (N): N 115.598 115.598 120.423 -4.825 RESID 16 (N): HA 4.328 4.328 4.279 0.049 RESID 16 (N): C 174.269 174.269 173.795 0.474 RESID 16 (N): CA 54.080 54.080 53.753 0.327 RESID 16 (N): CB 38.181 38.181 37.746 0.435 RESID 16 (N): H 8.272 8.272 8.755 -0.483 RESID 17 (I): N 116.192 116.192 116.939 -0.747 RESID 17 (I): HA 3.771 3.771 4.204 -0.433 RESID 17 (I): C 176.869 176.869 175.329 1.540 RESID 17 (I): CA 59.405 59.405 58.672 0.733 RESID 17 (I): CB 37.678 37.678 37.971 -0.293 RESID 17 (I): H 7.647 7.647 7.007 0.640 RESID 18 (A): N 131.511 131.511 126.771 4.740 RESID 18 (A): HA 4.320 4.320 4.630 -0.310 RESID 18 (A): CA 51.027 51.027 50.023 1.004 RESID 18 (A): CB 17.020 17.020 18.344 -1.324 RESID 18 (A): H 9.199 9.199 8.472 0.727 RESID 19 (P): HA 4.342 4.342 4.358 -0.016 RESID 19 (P): C 176.909 176.909 176.097 0.812 RESID 19 (P): CA 65.557 65.557 64.234 1.323 RESID 19 (P): CB 32.463 32.463 31.779 0.684 RESID 20 (H): N 109.918 109.918 117.540 -7.622 RESID 20 (H): HA 4.777 4.777 4.794 -0.017 RESID 20 (H): C 175.678 175.678 174.382 1.296 RESID 20 (H): CA 55.177 55.177 54.846 0.331 RESID 20 (H): CB 30.529 30.529 29.969 0.560 RESID 20 (H): H 7.984 7.984 8.062 -0.078 RESID 21 (T): N 121.160 121.160 117.453 3.707 RESID 21 (T): HA 4.070 4.070 4.334 -0.264 RESID 21 (T): C 174.076 174.076 172.992 1.084 RESID 21 (T): CA 64.336 64.336 62.905 1.431 RESID 21 (T): CB 69.361 69.361 69.592 -0.231 RESID 21 (T): H 6.827 6.827 7.341 -0.514 RESID 22 (V): N 119.483 119.483 119.846 -0.363 RESID 22 (V): HA 4.720 4.720 4.421 0.299 RESID 22 (V): C 177.937 177.937 176.061 1.876 RESID 22 (V): CA 58.985 58.985 60.102 -1.117 RESID 22 (V): CB 34.028 34.028 35.356 -1.328 RESID 22 (V): H 8.304 8.304 8.003 0.301 RESID 23 (V): N 122.330 122.330 123.496 -1.166 RESID 23 (V): HA 3.476 3.476 3.606 -0.130 RESID 23 (V): C 177.840 177.840 177.540 0.300 RESID 23 (V): CA 67.171 67.171 65.382 1.789 RESID 23 (V): CB 31.654 31.654 31.293 0.361 RESID 23 (V): H 8.860 8.860 8.760 0.100 RESID 24 (D): N 118.929 118.929 118.072 0.857 RESID 24 (D): HA 4.324 4.324 4.362 -0.038 RESID 24 (D): C 178.139 178.139 178.131 0.008 RESID 24 (D): CA 57.508 57.508 57.419 0.089 RESID 24 (D): CB 40.618 40.618 40.883 -0.265 RESID 24 (D): H 8.798 8.798 8.489 0.309 RESID 25 (S): N 113.808 113.808 116.526 -2.718 RESID 25 (S): HA 4.343 4.343 4.307 0.036 RESID 25 (S): C 177.038 177.038 176.876 0.162 RESID 25 (S): CA 61.002 61.002 61.466 -0.464 RESID 25 (S): CB 62.116 62.116 62.846 -0.730 RESID 25 (S): H 7.522 7.522 8.197 -0.675 RESID 26 (I): N 122.519 122.519 121.568 0.951 RESID 26 (I): HA 3.580 3.580 3.710 -0.130 RESID 26 (I): C 176.635 176.635 178.189 -1.554 RESID 26 (I): CA 65.165 65.165 64.649 0.516 RESID 26 (I): CB 37.504 37.504 37.106 0.398 RESID 26 (I): H 7.360 7.360 7.682 -0.322 RESID 27 (M): N 118.314 118.314 118.583 -0.269 RESID 27 (M): HA 3.923 3.923 4.227 -0.304 RESID 27 (M): C 179.299 179.299 178.257 1.042 RESID 27 (M): CA 58.969 58.969 58.648 0.321 RESID 27 (M): CB 31.962 31.962 32.326 -0.364 RESID 27 (M): H 8.071 8.071 7.586 0.485 RESID 28 (T): N 115.656 115.656 113.621 2.035 RESID 28 (T): HA 3.909 3.909 4.147 -0.238 RESID 28 (T): C 176.593 176.593 176.370 0.223 RESID 28 (T): CA 66.572 66.572 65.226 1.346 RESID 28 (T): CB 68.691 68.691 69.079 -0.388 RESID 28 (T): H 8.495 8.495 7.708 0.787 RESID 29 (A): N 122.758 122.758 123.698 -0.940 RESID 29 (A): HA 4.206 4.206 4.327 -0.121 RESID 29 (A): C 178.294 178.294 177.891 0.403 RESID 29 (A): CA 54.413 54.413 54.556 -0.143 RESID 29 (A): CB 19.139 19.139 19.095 0.044 RESID 29 (A): H 7.502 7.502 8.639 -1.137 RESID 30 (L): N 111.753 111.753 117.757 -6.004 RESID 30 (L): HA 4.626 4.626 4.611 0.015 RESID 30 (L): C 177.647 177.647 178.008 -0.361 RESID 30 (L): CA 55.298 55.298 54.076 1.222 RESID 30 (L): CB 43.136 43.136 42.087 1.049 RESID 30 (L): H 7.632 7.632 7.802 -0.170 RESID 31 (S): N 117.879 117.879 117.508 0.371 RESID 31 (S): HA 4.593 4.593 4.500 0.093 RESID 31 (S): CA 62.769 62.769 62.036 0.733 RESID 31 (S): CB 63.014 63.014 62.580 0.434 RESID 31 (S): H 7.959 7.959 7.553 0.406 RESID 32 (P): HA 4.167 4.167 4.374 -0.207 RESID 32 (P): C 176.529 176.529 176.520 0.009 RESID 32 (P): CA 64.668 64.668 64.380 0.288 RESID 32 (P): CB 30.522 30.522 31.464 -0.942 RESID 33 (Y): N 113.088 113.088 117.203 -4.115 RESID 33 (Y): HA 4.619 4.619 4.595 0.024 RESID 33 (Y): C 174.870 174.870 175.152 -0.282 RESID 33 (Y): CA 56.724 56.724 58.614 -1.890 RESID 33 (Y): CB 40.679 40.679 39.428 1.251 RESID 33 (Y): H 7.763 7.763 7.333 0.430 RESID 34 (A): N 120.153 120.153 117.015 3.138 RESID 34 (A): HA 4.475 4.475 4.517 -0.042 RESID 34 (A): C 174.951 174.951 174.470 0.481 RESID 34 (A): CA 51.497 51.497 51.893 -0.396 RESID 34 (A): CB 22.465 22.465 20.252 2.213 RESID 34 (A): H 7.893 7.893 7.945 -0.052 RESID 35 (S): N 116.020 116.020 115.874 0.146 RESID 35 (S): HA 4.552 4.552 4.837 -0.285 RESID 35 (S): C 173.636 173.636 174.167 -0.531 RESID 35 (S): CA 57.074 57.074 57.985 -0.911 RESID 35 (S): CB 62.425 62.425 63.799 -1.374 RESID 35 (S): H 8.524 8.524 8.484 0.040 RESID 36 (L): N 126.128 126.128 122.180 3.948 RESID 36 (L): HA 4.612 4.612 4.876 -0.264 RESID 36 (L): C 174.412 174.412 176.408 -1.996 RESID 36 (L): CA 53.671 53.671 53.550 0.121 RESID 36 (L): CB 44.941 44.941 43.323 1.618 RESID 36 (L): H 8.087 8.087 8.307 -0.220 RESID 37 (A): N 122.973 122.973 121.789 1.184 RESID 37 (A): HA 4.713 4.713 4.735 -0.022 RESID 37 (A): C 178.657 178.657 177.827 0.830 RESID 37 (A): CA 50.220 50.220 51.182 -0.962 RESID 37 (A): CB 21.462 21.462 21.283 0.179 RESID 37 (A): H 8.295 8.295 8.310 -0.015 RESID 38 (V): N 120.371 120.371 123.106 -2.735 RESID 38 (V): HA 3.790 3.790 3.493 0.297 RESID 38 (V): CA 66.004 66.004 65.602 0.402 RESID 38 (V): CB 31.690 31.690 31.788 -0.098 RESID 38 (V): H 8.650 8.650 8.932 -0.282 RESID 39 (N): N 114.240 114.240 116.640 -2.400 RESID 39 (N): HA 4.614 4.614 4.658 -0.044 RESID 39 (N): C 175.715 175.715 175.356 0.359 RESID 39 (N): CA 54.439 54.439 54.515 -0.076 RESID 39 (N): CB 37.464 37.464 37.774 -0.310 RESID 39 (N): H 8.091 8.091 8.582 -0.491 RESID 40 (N): N 116.388 116.388 117.699 -1.311 RESID 40 (N): HA 4.864 4.864 4.950 -0.086 RESID 40 (N): C 173.459 173.459 173.336 0.123 RESID 40 (N): CA 54.519 54.519 52.423 2.096 RESID 40 (N): CB 40.087 40.087 40.318 -0.231 RESID 40 (N): H 8.132 8.132 8.391 -0.259 RESID 41 (I): N 119.763 119.763 114.323 5.440 RESID 41 (I): HA 4.869 4.869 4.551 0.318 RESID 41 (I): C 174.445 174.445 174.242 0.203 RESID 41 (I): CA 60.182 60.182 59.692 0.490 RESID 41 (I): CB 39.408 39.408 40.728 -1.320 RESID 41 (I): H 7.685 7.685 7.287 0.398 RESID 42 (R): N 126.605 126.605 125.806 0.799 RESID 42 (R): HA 4.734 4.734 4.679 0.055 RESID 42 (R): C 174.592 174.592 174.669 -0.077 RESID 42 (R): CA 54.692 54.692 55.050 -0.358 RESID 42 (R): CB 32.280 32.280 32.184 0.096 RESID 42 (R): H 9.212 9.212 8.291 0.921 RESID 43 (L): N 127.710 127.710 128.162 -0.452 RESID 43 (L): HA 4.319 4.319 4.636 -0.317 RESID 43 (L): C 175.289 175.289 175.536 -0.247 RESID 43 (L): CA 54.011 54.011 53.668 0.343 RESID 43 (L): CB 43.209 43.209 43.086 0.123 RESID 43 (L): H 8.903 8.903 8.819 0.084 RESID 44 (I): N 124.488 124.488 126.535 -2.047 RESID 44 (I): HA 4.099 4.099 3.996 0.103 RESID 44 (I): C 176.243 176.243 174.852 1.391 RESID 44 (I): CA 59.798 59.798 62.315 -2.517 RESID 44 (I): CB 35.484 35.484 38.945 -3.461 RESID 44 (I): H 6.868 6.868 8.436 -1.568 RESID 45 (K): N 129.531 129.531 128.151 1.380 RESID 45 (K): HA 4.709 4.709 4.493 0.216 RESID 45 (K): C 176.145 176.145 175.195 0.950 RESID 45 (K): CA 54.578 54.578 55.240 -0.662 RESID 45 (K): CB 35.087 35.087 34.468 0.619 RESID 45 (K): H 9.033 9.033 8.191 0.842 RESID 46 (D): N 123.192 123.192 121.968 1.224 RESID 46 (D): HA 4.526 4.526 4.823 -0.297 RESID 46 (D): C 177.108 177.108 175.922 1.186 RESID 46 (D): CA 53.859 53.859 53.284 0.575 RESID 46 (D): CB 42.891 42.891 43.625 -0.734 RESID 46 (D): H 8.645 8.645 8.214 0.431 RESID 47 (K): N 126.940 126.940 122.389 4.551 RESID 47 (K): HA 3.983 3.983 4.365 -0.382 RESID 47 (K): C 177.408 177.408 177.016 0.392 RESID 47 (K): CA 58.805 58.805 57.387 1.418 RESID 47 (K): CB 32.396 32.396 32.558 -0.162 RESID 47 (K): H 8.915 8.915 8.610 0.305 RESID 48 (Q): N 116.852 116.852 118.486 -1.634 RESID 48 (Q): HA 4.316 4.316 4.262 0.054 RESID 48 (Q): C 177.822 177.822 176.940 0.882 RESID 48 (Q): CA 57.946 57.946 58.599 -0.653 RESID 48 (Q): CB 29.352 29.352 29.652 -0.300 RESID 48 (Q): H 8.615 8.615 8.286 0.329 RESID 49 (T): N 108.192 108.192 113.095 -4.903 RESID 49 (T): HA 4.337 4.337 4.452 -0.115 RESID 49 (T): C 175.848 175.848 173.757 2.091 RESID 49 (T): CA 61.996 61.996 61.065 0.931 RESID 49 (T): CB 70.662 70.662 69.174 1.488 RESID 49 (T): H 8.148 8.148 7.981 0.167 RESID 50 (Q): N 114.467 114.467 116.299 -1.832 RESID 50 (Q): HA 3.898 3.898 4.141 -0.243 RESID 50 (Q): C 174.618 174.618 174.924 -0.306 RESID 50 (Q): CA 57.397 57.397 57.541 -0.144 RESID 50 (Q): CB 26.124 26.124 26.891 -0.767 RESID 50 (Q): H 8.256 8.256 8.440 -0.184 RESID 51 (Q): N 116.721 116.721 114.203 2.518 RESID 51 (Q): HA 4.519 4.519 4.414 0.105 RESID 51 (Q): C 175.799 175.799 175.169 0.630 RESID 51 (Q): CA 54.428 54.428 53.431 0.997 RESID 51 (Q): CB 30.296 30.296 33.176 -2.880 RESID 51 (Q): H 7.769 7.769 7.567 0.202 RESID 52 (N): N 119.547 119.547 119.586 -0.039 RESID 52 (N): HA 4.708 4.708 4.606 0.102 RESID 52 (N): C 176.894 176.894 175.881 1.013 RESID 52 (N): CA 53.998 53.998 53.723 0.275 RESID 52 (N): CB 37.331 37.331 38.997 -1.666 RESID 52 (N): H 8.830 8.830 8.835 -0.005 RESID 53 (R): N 121.726 121.726 125.487 -3.761 RESID 53 (R): HA 4.203 4.203 4.319 -0.116 RESID 53 (R): C 176.564 176.564 176.312 0.252 RESID 53 (R): CA 57.098 57.098 56.619 0.479 RESID 53 (R): CB 30.886 30.886 29.934 0.952 RESID 53 (R): H 8.420 8.420 8.670 -0.250 RESID 54 (G): N 104.268 104.268 105.387 -1.119 RESID 54 (G): C 172.016 172.016 172.932 -0.916 RESID 54 (G): CA 44.902 44.902 44.622 0.280 RESID 54 (G): H 8.700 8.700 8.533 0.167 RESID 55 (F): N 114.641 114.641 117.613 -2.972 RESID 55 (F): HA 5.969 5.969 4.982 0.987 RESID 55 (F): C 174.358 174.358 173.283 1.075 RESID 55 (F): CA 53.939 53.939 56.743 -2.804 RESID 55 (F): CB 42.087 42.087 42.914 -0.827 RESID 55 (F): H 6.721 6.721 7.317 -0.596 RESID 56 (A): N 122.120 122.120 121.673 0.447 RESID 56 (A): HA 5.095 5.095 4.777 0.318 RESID 56 (A): C 174.558 174.558 174.524 0.034 RESID 56 (A): CA 49.927 49.927 51.419 -1.492 RESID 56 (A): CB 22.945 22.945 22.614 0.331 RESID 56 (A): H 8.979 8.979 8.197 0.782 RESID 57 (F): N 118.763 118.763 120.744 -1.981 RESID 57 (F): HA 5.511 5.511 5.122 0.389 RESID 57 (F): C 175.516 175.516 174.638 0.878 RESID 57 (F): CA 56.253 56.253 57.638 -1.385 RESID 57 (F): CB 41.611 41.611 43.439 -1.828 RESID 57 (F): H 8.778 8.778 8.152 0.626 RESID 58 (V): N 123.023 123.023 122.103 0.920 RESID 58 (V): HA 4.781 4.781 4.553 0.228 RESID 58 (V): C 173.444 173.444 173.221 0.223 RESID 58 (V): CA 61.179 61.179 60.256 0.923 RESID 58 (V): CB 33.526 33.526 36.482 -2.956 RESID 58 (V): H 9.312 9.312 8.959 0.353 RESID 59 (Q): N 129.498 129.498 125.520 3.978 RESID 59 (Q): HA 4.888 4.888 4.760 0.128 RESID 59 (Q): C 174.677 174.677 173.885 0.792 RESID 59 (Q): CA 55.204 55.204 54.262 0.942 RESID 59 (Q): CB 30.326 30.326 32.599 -2.273 RESID 59 (Q): H 8.907 8.907 8.108 0.799 RESID 60 (L): N 127.718 127.718 122.458 5.260 RESID 60 (L): HA 4.862 4.862 4.720 0.142 RESID 60 (L): C 177.248 177.248 177.605 -0.357 RESID 60 (L): CA 53.243 53.243 52.697 0.546 RESID 60 (L): CB 41.995 41.995 44.272 -2.277 RESID 60 (L): H 8.774 8.774 7.854 0.920 RESID 61 (S): N 112.701 112.701 115.433 -2.732 RESID 61 (S): HA 4.192 4.192 4.267 -0.075 RESID 61 (S): C 173.839 173.839 174.927 -1.088 RESID 61 (S): CA 60.890 60.890 60.445 0.445 RESID 61 (S): CB 63.642 63.642 63.670 -0.028 RESID 61 (S): H 8.792 8.792 8.790 0.002 RESID 62 (S): N 110.256 110.256 112.208 -1.952 RESID 62 (S): HA 4.770 4.770 4.663 0.107 RESID 62 (S): C 174.043 174.043 174.051 -0.008 RESID 62 (S): CA 56.839 56.839 57.490 -0.651 RESID 62 (S): CB 66.356 66.356 65.095 1.261 RESID 62 (S): H 7.550 7.550 7.632 -0.082 RESID 63 (A): N 125.064 125.064 123.699 1.365 RESID 63 (A): HA 4.384 4.384 4.286 0.098 RESID 63 (A): C 180.168 180.168 179.441 0.727 RESID 63 (A): CA 54.544 54.544 55.242 -0.698 RESID 63 (A): CB 18.284 18.284 18.519 -0.235 RESID 63 (A): H 9.151 9.151 8.496 0.655 RESID 64 (M): N 119.416 119.416 116.600 2.816 RESID 64 (M): HA 4.270 4.270 4.147 0.123 RESID 64 (M): C 178.312 178.312 177.470 0.842 RESID 64 (M): CA 58.653 58.653 58.641 0.012 RESID 64 (M): CB 32.010 32.010 31.518 0.492 RESID 64 (M): H 8.423 8.423 8.223 0.200 RESID 65 (D): N 120.309 120.309 119.664 0.645 RESID 65 (D): HA 4.415 4.415 4.412 0.003 RESID 65 (D): C 179.109 179.109 178.064 1.045 RESID 65 (D): CA 57.239 57.239 57.754 -0.515 RESID 65 (D): CB 40.947 40.947 40.250 0.697 RESID 65 (D): H 7.984 7.984 8.546 -0.562 RESID 66 (A): N 122.883 122.883 121.951 0.932 RESID 66 (A): HA 4.027 4.027 4.125 -0.098 RESID 66 (A): C 178.172 178.172 179.825 -1.653 RESID 66 (A): CA 55.789 55.789 55.251 0.538 RESID 66 (A): CB 18.267 18.267 18.408 -0.141 RESID 66 (A): H 8.023 8.023 7.493 0.530 RESID 67 (S): N 112.975 112.975 113.908 -0.933 RESID 67 (S): HA 4.228 4.228 4.271 -0.043 RESID 67 (S): C 177.181 177.181 176.831 0.350 RESID 67 (S): CA 62.615 62.615 61.178 1.437 RESID 67 (S): CB 62.644 62.644 63.047 -0.404 RESID 67 (S): H 8.562 8.562 7.905 0.657 RESID 68 (Q): N 120.520 120.520 122.806 -2.286 RESID 68 (Q): HA 4.093 4.093 4.055 0.038 RESID 68 (Q): C 178.197 178.197 178.256 -0.059 RESID 68 (Q): CA 58.937 58.937 58.877 0.060 RESID 68 (Q): CB 28.564 28.564 28.808 -0.244 RESID 68 (Q): H 8.175 8.175 7.989 0.186 RESID 69 (L): N 119.631 119.631 120.940 -1.309 RESID 69 (L): HA 4.194 4.194 4.058 0.136 RESID 69 (L): C 177.898 177.898 179.288 -1.390 RESID 69 (L): CA 57.533 57.533 57.783 -0.250 RESID 69 (L): CB 40.602 40.602 41.951 -1.349 RESID 69 (L): H 7.924 7.924 8.444 -0.520 RESID 70 (L): N 119.649 119.649 118.690 0.959 RESID 70 (L): HA 3.562 3.562 3.884 -0.322 RESID 70 (L): C 177.977 177.977 178.742 -0.765 RESID 70 (L): CA 59.204 59.204 57.465 1.738 RESID 70 (L): CB 41.189 41.189 41.693 -0.504 RESID 70 (L): H 8.405 8.405 7.520 0.885 RESID 71 (Q): N 116.221 116.221 119.287 -3.066 RESID 71 (Q): HA 3.938 3.938 4.157 -0.219 RESID 71 (Q): C 179.411 179.411 178.196 1.215 RESID 71 (Q): CA 59.029 59.029 58.477 0.552 RESID 71 (Q): CB 28.425 28.425 28.885 -0.460 RESID 71 (Q): H 7.768 7.768 8.055 -0.287 RESID 72 (I): N 120.460 120.460 120.257 0.203 RESID 72 (I): HA 3.605 3.605 3.802 -0.197 RESID 72 (I): C 179.379 179.379 177.981 1.398 RESID 72 (I): CA 64.659 64.659 65.194 -0.535 RESID 72 (I): CB 38.253 38.253 38.275 -0.022 RESID 72 (I): H 7.813 7.813 8.662 -0.849 RESID 73 (L): N 117.930 117.930 119.084 -1.154 RESID 73 (L): HA 3.796 3.796 4.256 -0.460 RESID 73 (L): C 179.986 179.986 178.547 1.439 RESID 73 (L): CA 57.497 57.497 57.398 0.099 RESID 73 (L): CB 41.805 41.805 42.110 -0.305 RESID 73 (L): H 8.559 8.559 7.670 0.889 RESID 74 (Q): N 115.826 115.826 116.403 -0.577 RESID 74 (Q): HA 4.078 4.078 4.158 -0.080 RESID 74 (Q): C 177.298 177.298 176.846 0.452 RESID 74 (Q): CA 58.250 58.250 57.605 0.645 RESID 74 (Q): CB 28.302 28.302 28.803 -0.501 RESID 74 (Q): H 8.532 8.532 7.644 0.888 RESID 75 (S): N 113.277 113.277 113.575 -0.298 RESID 75 (S): HA 4.507 4.507 4.300 0.207 RESID 75 (S): C 173.692 173.692 174.599 -0.907 RESID 75 (S): CA 58.407 58.407 59.845 -1.438 RESID 75 (S): CB 64.275 64.275 63.610 0.665 RESID 75 (S): H 7.440 7.440 7.625 -0.185 RESID 76 (L): N 123.030 123.030 121.635 1.395 RESID 76 (L): HA 3.987 3.987 4.273 -0.286 RESID 76 (L): C 176.401 176.401 177.424 -1.023 RESID 76 (L): CA 56.010 56.010 54.809 1.201 RESID 76 (L): CB 42.701 42.701 42.582 0.119 RESID 76 (L): H 6.786 6.786 7.177 -0.391 RESID 77 (H): N 120.900 120.900 121.134 -0.234 RESID 77 (H): HA 4.493 4.493 4.473 0.020 RESID 77 (H): CA 53.740 53.740 58.551 -4.811 RESID 77 (H): CB 31.580 31.580 29.102 2.478 RESID 77 (H): H 8.357 8.357 8.600 -0.243 RESID 78 (P): HA 4.627 4.627 4.688 -0.061 RESID 78 (P): CA 62.448 62.448 61.606 0.842 RESID 78 (P): CB 32.844 32.844 31.433 1.411 RESID 79 (P): HA 4.231 4.231 4.176 0.055 RESID 79 (P): C 175.799 175.799 176.549 -0.750 RESID 79 (P): CA 62.624 62.624 62.847 -0.223 RESID 79 (P): CB 32.593 32.593 32.553 0.040 RESID 80 (L): N 121.651 121.651 122.203 -0.552 RESID 80 (L): HA 3.971 3.971 4.332 -0.361 RESID 80 (L): C 174.875 174.875 175.628 -0.753 RESID 80 (L): CA 56.171 56.171 54.800 1.371 RESID 80 (L): CB 42.675 42.675 42.446 0.229 RESID 80 (L): H 8.384 8.384 8.230 0.154 RESID 81 (K): N 126.172 126.172 128.138 -1.966 RESID 81 (K): HA 5.450 5.450 4.594 0.856 RESID 81 (K): C 176.310 176.310 175.123 1.187 RESID 81 (K): CA 54.328 54.328 54.850 -0.522 RESID 81 (K): CB 36.323 36.323 33.759 2.564 RESID 81 (K): H 8.042 8.042 8.395 -0.353 RESID 82 (I): N 119.954 119.954 126.498 -6.544 RESID 82 (I): HA 4.147 4.147 4.314 -0.167 RESID 82 (I): C 176.640 176.640 174.771 1.869 RESID 82 (I): CA 60.991 60.991 60.167 0.824 RESID 82 (I): CB 40.795 40.795 41.656 -0.861 RESID 82 (I): H 8.228 8.228 8.012 0.216 RESID 83 (D): N 130.602 130.602 128.361 2.241 RESID 83 (D): HA 4.362 4.362 4.323 0.039 RESID 83 (D): C 175.085 175.085 176.566 -1.481 RESID 83 (D): CA 55.748 55.748 56.696 -0.948 RESID 83 (D): CB 39.586 39.586 40.638 -1.052 RESID 83 (D): H 9.722 9.722 8.865 0.857 RESID 84 (G): N 101.547 101.547 109.608 -8.061 RESID 84 (G): C 173.949 173.949 172.885 1.064 RESID 84 (G): CA 45.247 45.247 44.926 0.321 RESID 84 (G): H 8.599 8.599 8.406 0.193 RESID 85 (K): N 120.846 120.846 118.008 2.838 RESID 85 (K): HA 4.560 4.560 4.532 0.028 RESID 85 (K): C 175.798 175.798 174.156 1.642 RESID 85 (K): CA 52.898 52.898 55.106 -2.208 RESID 85 (K): CB 32.937 32.937 33.664 -0.727 RESID 85 (K): H 7.578 7.578 7.998 -0.420 RESID 86 (T): N 119.548 119.548 115.182 4.366 RESID 86 (T): HA 4.395 4.395 4.187 0.208 RESID 86 (T): C 174.696 174.696 174.356 0.340 RESID 86 (T): CA 63.603 63.603 63.061 0.542 RESID 86 (T): CB 68.329 68.329 69.130 -0.801 RESID 86 (T): H 8.758 8.758 8.277 0.480 RESID 87 (I): N 132.086 132.086 127.465 4.621 RESID 87 (I): HA 4.528 4.528 4.210 0.318 RESID 87 (I): C 176.269 176.269 174.325 1.944 RESID 87 (I): CA 57.599 57.599 59.547 -1.948 RESID 87 (I): CB 37.170 37.170 39.983 -2.812 RESID 87 (I): H 8.407 8.407 9.054 -0.647 RESID 88 (G): N 114.226 114.226 113.073 1.153 RESID 88 (G): C 172.666 172.666 172.473 0.193 RESID 88 (G): CA 44.208 44.208 43.784 0.424 RESID 88 (G): H 8.022 8.022 7.996 0.026 RESID 89 (V): N 119.262 119.262 119.196 0.066 RESID 89 (V): HA 5.252 5.252 4.590 0.662 RESID 89 (V): C 174.219 174.219 174.544 -0.325 RESID 89 (V): CA 59.917 59.917 60.746 -0.829 RESID 89 (V): CB 34.792 34.792 35.413 -0.620 RESID 89 (V): H 8.459 8.459 8.340 0.119 RESID 90 (D): N 123.464 123.464 124.220 -0.756 RESID 90 (D): HA 4.676 4.676 4.733 -0.057 RESID 90 (D): C 175.613 175.613 174.797 0.816 RESID 90 (D): CA 52.689 52.689 53.092 -0.403 RESID 90 (D): CB 44.565 44.565 43.614 0.951 RESID 90 (D): H 8.387 8.387 8.162 0.225 RESID 91 (F): N 119.869 119.869 119.066 0.803 RESID 91 (F): HA 4.766 4.766 4.546 0.220 RESID 91 (F): C 176.387 176.387 176.988 -0.601 RESID 91 (F): CA 59.637 59.637 58.739 0.898 RESID 91 (F): CB 40.614 40.614 40.320 0.294 RESID 91 (F): H 9.207 9.207 8.459 0.748 RESID 92 (A): N 123.936 123.936 123.963 -0.027 RESID 92 (A): HA 4.325 4.325 4.371 -0.046 RESID 92 (A): C 176.430 176.430 177.218 -0.788 RESID 92 (A): CA 52.064 52.064 52.955 -0.891 RESID 92 (A): CB 19.567 19.567 18.445 1.122 RESID 92 (A): H 8.413 8.413 8.526 -0.113 RESID 93 (K): N 121.004 121.004 124.635 -3.631 RESID 93 (K): HA 4.328 4.328 4.462 -0.134 RESID 93 (K): C 176.363 176.363 177.521 -1.158 RESID 93 (K): CA 56.167 56.167 55.935 0.232 RESID 93 (K): CB 33.446 33.446 33.412 0.034 RESID 93 (K): H 8.467 8.467 8.327 0.140 RESID 94 (S): N 117.296 117.296 119.631 -2.335 RESID 94 (S): HA 4.324 4.324 4.548 -0.224 RESID 94 (S): C 173.081 173.081 174.204 -1.123 RESID 94 (S): CA 58.115 58.115 58.253 -0.138 RESID 94 (S): CB 63.948 63.948 61.239 2.709 RESID 94 (S): H 8.294 8.294 8.720 -0.426 N HA C CA CB H RESID 10 (D): -4.372 -0.342 0.120 -0.830 -0.738 -0.620 RESID 11 (T): 1.085 0.697 0.995 -0.106 -0.459 0.019 RESID 12 (I): 2.201 0.181 -0.165 -0.162 -0.559 -0.038 RESID 13 (I): 2.577 0.647 -0.690 -0.700 0.051 0.830 RESID 14 (L): -1.020 0.488 0.287 -1.234 0.410 0.545 RESID 15 (R): -1.811 0.235 0.342 -0.275 -0.171 1.239 RESID 16 (N): -4.825 0.049 0.474 0.327 0.435 -0.483 RESID 17 (I): -0.747 -0.433 1.540 0.733 -0.293 0.640 RESID 18 (A): 4.740 -0.310 ----- 1.004 -1.324 0.727 RESID 19 (P): ----- -0.016 0.812 1.323 0.684 ----- RESID 20 (H): -7.622 -0.017 1.296 0.331 0.560 -0.078 RESID 21 (T): 3.707 -0.264 1.084 1.431 -0.231 -0.514 RESID 22 (V): -0.363 0.299 1.876 -1.117 -1.328 0.301 RESID 23 (V): -1.166 -0.130 0.300 1.789 0.361 0.100 RESID 24 (D): 0.857 -0.038 0.008 0.089 -0.265 0.309 RESID 25 (S): -2.718 0.036 0.162 -0.464 -0.730 -0.675 RESID 26 (I): 0.951 -0.130 -1.554 0.516 0.398 -0.322 RESID 27 (M): -0.269 -0.304 1.042 0.321 -0.364 0.485 RESID 28 (T): 2.035 -0.238 0.223 1.346 -0.388 0.787 RESID 29 (A): -0.940 -0.121 0.403 -0.143 0.044 -1.137 RESID 30 (L): -6.004 0.015 -0.361 1.222 1.049 -0.170 RESID 31 (S): 0.371 0.093 ----- 0.733 0.434 0.406 RESID 32 (P): ----- -0.207 0.009 0.288 -0.942 ----- RESID 33 (Y): -4.115 0.024 -0.282 -1.890 1.251 0.430 RESID 34 (A): 3.138 -0.042 0.481 -0.396 2.213 -0.052 RESID 35 (S): 0.146 -0.285 -0.531 -0.911 -1.374 0.040 RESID 36 (L): 3.948 -0.264 -1.996 0.121 1.618 -0.220 RESID 37 (A): 1.184 -0.022 0.830 -0.962 0.179 -0.015 RESID 38 (V): -2.735 0.297 ----- 0.402 -0.098 -0.282 RESID 39 (N): -2.400 -0.044 0.359 -0.076 -0.310 -0.491 RESID 40 (N): -1.311 -0.086 0.123 2.096 -0.231 -0.259 RESID 41 (I): 5.440 0.318 0.203 0.490 -1.320 0.398 RESID 42 (R): 0.799 0.055 -0.077 -0.358 0.096 0.921 RESID 43 (L): -0.452 -0.317 -0.247 0.343 0.123 0.084 RESID 44 (I): -2.047 0.103 1.391 -2.517 -3.461 -1.568 RESID 45 (K): 1.380 0.216 0.950 -0.662 0.619 0.842 RESID 46 (D): 1.224 -0.297 1.186 0.575 -0.734 0.431 RESID 47 (K): 4.551 -0.382 0.392 1.418 -0.162 0.305 RESID 48 (Q): -1.634 0.054 0.882 -0.653 -0.300 0.329 RESID 49 (T): -4.903 -0.115 2.091 0.931 1.488 0.167 RESID 50 (Q): -1.832 -0.243 -0.306 -0.144 -0.767 -0.184 RESID 51 (Q): 2.518 0.105 0.630 0.997 -2.880 0.202 RESID 52 (N): -0.039 0.102 1.013 0.275 -1.666 -0.005 RESID 53 (R): -3.761 -0.116 0.252 0.479 0.952 -0.250 RESID 54 (G): -1.119 ----- -0.916 0.280 ----- 0.167 RESID 55 (F): -2.972 0.987 1.075 -2.804 -0.827 -0.596 RESID 56 (A): 0.447 0.318 0.034 -1.492 0.331 0.782 RESID 57 (F): -1.981 0.389 0.878 -1.385 -1.828 0.626 RESID 58 (V): 0.920 0.228 0.223 0.923 -2.956 0.353 RESID 59 (Q): 3.978 0.128 0.792 0.942 -2.273 0.799 RESID 60 (L): 5.260 0.142 -0.357 0.546 -2.277 0.920 RESID 61 (S): -2.732 -0.075 -1.088 0.445 -0.028 0.002 RESID 62 (S): -1.952 0.107 -0.008 -0.651 1.261 -0.082 RESID 63 (A): 1.365 0.098 0.727 -0.698 -0.235 0.655 RESID 64 (M): 2.816 0.123 0.842 0.012 0.492 0.200 RESID 65 (D): 0.645 0.003 1.045 -0.515 0.697 -0.562 RESID 66 (A): 0.932 -0.098 -1.653 0.538 -0.141 0.530 RESID 67 (S): -0.933 -0.043 0.350 1.437 -0.404 0.657 RESID 68 (Q): -2.286 0.038 -0.059 0.060 -0.244 0.186 RESID 69 (L): -1.309 0.136 -1.390 -0.250 -1.349 -0.520 RESID 70 (L): 0.959 -0.322 -0.765 1.738 -0.504 0.885 RESID 71 (Q): -3.066 -0.219 1.215 0.552 -0.460 -0.287 RESID 72 (I): 0.203 -0.197 1.398 -0.535 -0.022 -0.849 RESID 73 (L): -1.154 -0.460 1.439 0.099 -0.305 0.889 RESID 74 (Q): -0.577 -0.080 0.452 0.645 -0.501 0.888 RESID 75 (S): -0.298 0.207 -0.907 -1.438 0.665 -0.185 RESID 76 (L): 1.395 -0.286 -1.023 1.201 0.119 -0.391 RESID 77 (H): -0.234 0.020 ----- -4.811 2.478 -0.243 RESID 78 (P): ----- -0.061 ----- 0.842 1.411 ----- RESID 79 (P): ----- 0.055 -0.750 -0.223 0.040 ----- RESID 80 (L): -0.552 -0.361 -0.753 1.371 0.229 0.154 RESID 81 (K): -1.966 0.856 1.187 -0.522 2.564 -0.353 RESID 82 (I): -6.544 -0.167 1.869 0.824 -0.861 0.216 RESID 83 (D): 2.241 0.039 -1.481 -0.948 -1.052 0.857 RESID 84 (G): -8.061 ----- 1.064 0.321 ----- 0.193 RESID 85 (K): 2.838 0.028 1.642 -2.208 -0.727 -0.420 RESID 86 (T): 4.366 0.208 0.340 0.542 -0.801 0.480 RESID 87 (I): 4.621 0.318 1.944 -1.948 -2.812 -0.647 RESID 88 (G): 1.153 ----- 0.193 0.424 ----- 0.026 RESID 89 (V): 0.066 0.662 -0.325 -0.829 -0.620 0.119 RESID 90 (D): -0.756 -0.057 0.816 -0.403 0.951 0.225 RESID 91 (F): 0.803 0.220 -0.601 0.898 0.294 0.748 RESID 92 (A): -0.027 -0.046 -0.788 -0.891 1.122 -0.113 RESID 93 (K): -3.631 -0.134 -1.158 0.232 0.034 0.140 RESID 94 (S): -2.335 -0.224 -1.123 -0.138 2.709 -0.426 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 82 Average Difference: 0.288 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 89 Average Difference: -0.032 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 81 Average Difference: -0.243 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 86 Average Difference: 0.028 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 83 Average Difference: 0.180 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 82 Average Difference: -0.113 +/- 0.528 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 118.948 2.323 RESID 9 (M): HA 4.547 4.547 4.702 -0.155 RESID 9 (M): C 174.609 174.609 173.701 0.908 RESID 9 (M): CA 55.517 55.517 55.678 -0.161 RESID 9 (M): CB 31.700 31.700 33.745 -2.045 RESID 9 (M): H 8.419 8.419 7.705 0.714 RESID 10 (D): N 117.304 117.304 118.350 -1.046 RESID 10 (D): HA 4.451 4.451 4.950 -0.499 RESID 10 (D): C 174.682 174.682 174.638 0.044 RESID 10 (D): CA 53.247 53.247 53.980 -0.733 RESID 10 (D): CB 40.774 40.774 41.884 -1.110 RESID 10 (D): H 7.942 7.942 8.434 -0.492 RESID 11 (T): N 114.819 114.819 114.084 0.735 RESID 11 (T): HA 5.468 5.468 4.722 0.746 RESID 11 (T): C 173.587 173.587 172.569 1.018 RESID 11 (T): CA 61.643 61.643 62.079 -0.436 RESID 11 (T): CB 71.689 71.689 71.870 -0.181 RESID 11 (T): H 7.761 7.761 7.624 0.137 RESID 12 (I): N 123.626 123.626 120.920 2.706 RESID 12 (I): HA 4.938 4.938 4.652 0.286 RESID 12 (I): C 173.746 173.746 173.456 0.290 RESID 12 (I): CA 59.086 59.086 59.514 -0.428 RESID 12 (I): CB 41.001 41.001 40.400 0.601 RESID 12 (I): H 9.118 9.118 8.542 0.576 RESID 13 (I): N 123.263 123.263 120.545 2.718 RESID 13 (I): HA 5.166 5.166 4.568 0.598 RESID 13 (I): C 172.943 172.943 173.835 -0.892 RESID 13 (I): CA 58.488 58.488 58.575 -0.087 RESID 13 (I): CB 41.991 41.991 41.909 0.082 RESID 13 (I): H 9.259 9.259 8.121 1.138 RESID 14 (L): N 125.686 125.686 125.616 0.070 RESID 14 (L): HA 5.174 5.174 4.712 0.462 RESID 14 (L): C 175.794 175.794 175.399 0.395 RESID 14 (L): CA 52.268 52.268 53.405 -1.137 RESID 14 (L): CB 43.162 43.162 43.254 -0.092 RESID 14 (L): H 8.827 8.827 8.040 0.787 RESID 15 (R): N 120.289 120.289 121.408 -1.119 RESID 15 (R): HA 5.032 5.032 4.778 0.254 RESID 15 (R): C 175.757 175.757 175.376 0.381 RESID 15 (R): CA 54.728 54.728 55.119 -0.391 RESID 15 (R): CB 33.973 33.973 34.045 -0.072 RESID 15 (R): H 9.098 9.098 8.003 1.095 RESID 16 (N): N 115.598 115.598 120.589 -4.991 RESID 16 (N): HA 4.328 4.328 4.471 -0.143 RESID 16 (N): C 174.269 174.269 173.717 0.552 RESID 16 (N): CA 54.080 54.080 53.882 0.198 RESID 16 (N): CB 38.181 38.181 37.825 0.356 RESID 16 (N): H 8.272 8.272 8.772 -0.500 RESID 17 (I): N 116.192 116.192 118.360 -2.168 RESID 17 (I): HA 3.771 3.771 4.337 -0.566 RESID 17 (I): C 176.869 176.869 176.086 0.783 RESID 17 (I): CA 59.405 59.405 58.504 0.901 RESID 17 (I): CB 37.678 37.678 38.196 -0.518 RESID 17 (I): H 7.647 7.647 7.647 0.000 RESID 18 (A): N 131.511 131.511 129.884 1.627 RESID 18 (A): HA 4.320 4.320 4.562 -0.242 RESID 18 (A): CA 51.027 51.027 50.351 0.676 RESID 18 (A): CB 17.020 17.020 18.020 -1.000 RESID 18 (A): H 9.199 9.199 8.649 0.550 RESID 19 (P): HA 4.342 4.342 4.326 0.016 RESID 19 (P): C 176.909 176.909 175.790 1.119 RESID 19 (P): CA 65.557 65.557 63.989 1.568 RESID 19 (P): CB 32.463 32.463 31.554 0.909 RESID 20 (H): N 109.918 109.918 117.505 -7.587 RESID 20 (H): HA 4.777 4.777 4.786 -0.009 RESID 20 (H): C 175.678 175.678 174.088 1.590 RESID 20 (H): CA 55.177 55.177 55.431 -0.254 RESID 20 (H): CB 30.529 30.529 30.151 0.378 RESID 20 (H): H 7.984 7.984 7.912 0.072 RESID 21 (T): N 121.160 121.160 116.949 4.211 RESID 21 (T): HA 4.070 4.070 4.421 -0.351 RESID 21 (T): C 174.076 174.076 173.294 0.782 RESID 21 (T): CA 64.336 64.336 63.024 1.312 RESID 21 (T): CB 69.361 69.361 69.658 -0.297 RESID 21 (T): H 6.827 6.827 7.413 -0.586 RESID 22 (V): N 119.483 119.483 120.880 -1.397 RESID 22 (V): HA 4.720 4.720 4.462 0.258 RESID 22 (V): C 177.937 177.937 176.227 1.710 RESID 22 (V): CA 58.985 58.985 59.931 -0.946 RESID 22 (V): CB 34.028 34.028 35.200 -1.173 RESID 22 (V): H 8.304 8.304 8.025 0.279 RESID 23 (V): N 122.330 122.330 121.235 1.095 RESID 23 (V): HA 3.476 3.476 3.651 -0.175 RESID 23 (V): C 177.840 177.840 177.304 0.536 RESID 23 (V): CA 67.171 67.171 65.640 1.531 RESID 23 (V): CB 31.654 31.654 31.804 -0.150 RESID 23 (V): H 8.860 8.860 8.683 0.177 RESID 24 (D): N 118.929 118.929 118.555 0.374 RESID 24 (D): HA 4.324 4.324 4.503 -0.179 RESID 24 (D): C 178.139 178.139 178.395 -0.256 RESID 24 (D): CA 57.508 57.508 57.010 0.499 RESID 24 (D): CB 40.618 40.618 40.721 -0.103 RESID 24 (D): H 8.798 8.798 8.638 0.160 RESID 25 (S): N 113.808 113.808 115.852 -2.044 RESID 25 (S): HA 4.343 4.343 4.339 0.004 RESID 25 (S): C 177.038 177.038 176.628 0.410 RESID 25 (S): CA 61.002 61.002 61.344 -0.342 RESID 25 (S): CB 62.116 62.116 63.418 -1.302 RESID 25 (S): H 7.522 7.522 8.110 -0.588 RESID 26 (I): N 122.519 122.519 120.709 1.810 RESID 26 (I): HA 3.580 3.580 3.953 -0.373 RESID 26 (I): C 176.635 176.635 177.151 -0.516 RESID 26 (I): CA 65.165 65.165 61.455 3.710 RESID 26 (I): CB 37.504 37.504 36.422 1.082 RESID 26 (I): H 7.360 7.360 7.676 -0.316 RESID 27 (M): N 118.314 118.314 120.241 -1.927 RESID 27 (M): HA 3.923 3.923 4.195 -0.272 RESID 27 (M): C 179.299 179.299 178.484 0.815 RESID 27 (M): CA 58.969 58.969 59.092 -0.123 RESID 27 (M): CB 31.962 31.962 32.086 -0.124 RESID 27 (M): H 8.071 8.071 7.677 0.394 RESID 28 (T): N 115.656 115.656 113.557 2.099 RESID 28 (T): HA 3.909 3.909 4.107 -0.198 RESID 28 (T): C 176.593 176.593 175.534 1.059 RESID 28 (T): CA 66.572 66.572 65.298 1.274 RESID 28 (T): CB 68.691 68.691 68.887 -0.196 RESID 28 (T): H 8.495 8.495 7.705 0.790 RESID 29 (A): N 122.758 122.758 123.335 -0.577 RESID 29 (A): HA 4.206 4.206 4.329 -0.123 RESID 29 (A): C 178.294 178.294 178.088 0.206 RESID 29 (A): CA 54.413 54.413 54.358 0.056 RESID 29 (A): CB 19.139 19.139 19.482 -0.343 RESID 29 (A): H 7.502 7.502 7.596 -0.094 RESID 30 (L): N 111.753 111.753 117.350 -5.597 RESID 30 (L): HA 4.626 4.626 4.707 -0.081 RESID 30 (L): C 177.647 177.647 178.210 -0.563 RESID 30 (L): CA 55.298 55.298 54.368 0.930 RESID 30 (L): CB 43.136 43.136 42.379 0.757 RESID 30 (L): H 7.632 7.632 7.652 -0.020 RESID 31 (S): N 117.879 117.879 118.592 -0.713 RESID 31 (S): HA 4.593 4.593 4.554 0.039 RESID 31 (S): CA 62.769 62.769 61.953 0.816 RESID 31 (S): CB 63.014 63.014 62.206 0.808 RESID 31 (S): H 7.959 7.959 7.762 0.197 RESID 32 (P): HA 4.167 4.167 4.399 -0.232 RESID 32 (P): C 176.529 176.529 176.372 0.157 RESID 32 (P): CA 64.668 64.668 64.277 0.391 RESID 32 (P): CB 30.522 30.522 31.457 -0.935 RESID 33 (Y): N 113.088 113.088 117.419 -4.331 RESID 33 (Y): HA 4.619 4.619 4.617 0.002 RESID 33 (Y): C 174.870 174.870 175.420 -0.550 RESID 33 (Y): CA 56.724 56.724 58.441 -1.717 RESID 33 (Y): CB 40.679 40.679 39.617 1.062 RESID 33 (Y): H 7.763 7.763 7.303 0.460 RESID 34 (A): N 120.153 120.153 117.946 2.207 RESID 34 (A): HA 4.475 4.475 4.533 -0.058 RESID 34 (A): C 174.951 174.951 174.517 0.434 RESID 34 (A): CA 51.497 51.497 51.845 -0.348 RESID 34 (A): CB 22.465 22.465 20.545 1.920 RESID 34 (A): H 7.893 7.893 7.907 -0.014 RESID 35 (S): N 116.020 116.020 115.691 0.329 RESID 35 (S): HA 4.552 4.552 4.900 -0.348 RESID 35 (S): C 173.636 173.636 174.112 -0.476 RESID 35 (S): CA 57.074 57.074 57.868 -0.794 RESID 35 (S): CB 62.425 62.425 63.896 -1.471 RESID 35 (S): H 8.524 8.524 8.522 0.002 RESID 36 (L): N 126.128 126.128 122.501 3.627 RESID 36 (L): HA 4.612 4.612 4.844 -0.232 RESID 36 (L): C 174.412 174.412 176.316 -1.904 RESID 36 (L): CA 53.671 53.671 53.475 0.196 RESID 36 (L): CB 44.941 44.941 43.141 1.800 RESID 36 (L): H 8.087 8.087 8.304 -0.217 RESID 37 (A): N 122.973 122.973 121.763 1.210 RESID 37 (A): HA 4.713 4.713 4.691 0.022 RESID 37 (A): C 178.657 178.657 177.783 0.874 RESID 37 (A): CA 50.220 50.220 51.149 -0.929 RESID 37 (A): CB 21.462 21.462 21.526 -0.065 RESID 37 (A): H 8.295 8.295 8.324 -0.029 RESID 38 (V): N 120.371 120.371 123.345 -2.974 RESID 38 (V): HA 3.790 3.790 3.614 0.176 RESID 38 (V): CA 66.004 66.004 65.932 0.072 RESID 38 (V): CB 31.690 31.690 31.703 -0.013 RESID 38 (V): H 8.650 8.650 8.867 -0.217 RESID 39 (N): N 114.240 114.240 116.777 -2.537 RESID 39 (N): HA 4.614 4.614 4.678 -0.064 RESID 39 (N): C 175.715 175.715 175.409 0.306 RESID 39 (N): CA 54.439 54.439 54.407 0.032 RESID 39 (N): CB 37.464 37.464 37.814 -0.350 RESID 39 (N): H 8.091 8.091 8.559 -0.468 RESID 40 (N): N 116.388 116.388 118.114 -1.726 RESID 40 (N): HA 4.864 4.864 4.966 -0.102 RESID 40 (N): C 173.459 173.459 173.152 0.307 RESID 40 (N): CA 54.519 54.519 52.270 2.249 RESID 40 (N): CB 40.087 40.087 40.400 -0.312 RESID 40 (N): H 8.132 8.132 8.533 -0.401 RESID 41 (I): N 119.763 119.763 114.651 5.112 RESID 41 (I): HA 4.869 4.869 4.838 0.031 RESID 41 (I): C 174.445 174.445 174.349 0.096 RESID 41 (I): CA 60.182 60.182 59.943 0.239 RESID 41 (I): CB 39.408 39.408 40.553 -1.145 RESID 41 (I): H 7.685 7.685 7.303 0.382 RESID 42 (R): N 126.605 126.605 126.975 -0.370 RESID 42 (R): HA 4.734 4.734 4.738 -0.004 RESID 42 (R): C 174.592 174.592 174.447 0.145 RESID 42 (R): CA 54.692 54.692 54.835 -0.143 RESID 42 (R): CB 32.280 32.280 34.249 -1.969 RESID 42 (R): H 9.212 9.212 8.163 1.049 RESID 43 (L): N 127.710 127.710 125.580 2.130 RESID 43 (L): HA 4.319 4.319 4.584 -0.265 RESID 43 (L): C 175.289 175.289 175.716 -0.427 RESID 43 (L): CA 54.011 54.011 54.550 -0.539 RESID 43 (L): CB 43.209 43.209 44.294 -1.085 RESID 43 (L): H 8.903 8.903 8.673 0.230 RESID 44 (I): N 124.488 124.488 127.122 -2.634 RESID 44 (I): HA 4.099 4.099 4.462 -0.363 RESID 44 (I): C 176.243 176.243 173.527 2.716 RESID 44 (I): CA 59.798 59.798 60.676 -0.878 RESID 44 (I): CB 35.484 35.484 38.688 -3.204 RESID 44 (I): H 6.868 6.868 8.868 -2.000 RESID 45 (K): N 129.531 129.531 127.019 2.512 RESID 45 (K): HA 4.709 4.709 4.796 -0.087 RESID 45 (K): C 176.145 176.145 174.850 1.295 RESID 45 (K): CA 54.578 54.578 54.590 -0.012 RESID 45 (K): CB 35.087 35.087 34.850 0.237 RESID 45 (K): H 9.033 9.033 8.243 0.790 RESID 46 (D): N 123.192 123.192 123.715 -0.523 RESID 46 (D): HA 4.526 4.526 4.755 -0.229 RESID 46 (D): C 177.108 177.108 175.374 1.734 RESID 46 (D): CA 53.859 53.859 52.166 1.693 RESID 46 (D): CB 42.891 42.891 43.790 -0.899 RESID 46 (D): H 8.645 8.645 8.665 -0.020 RESID 47 (K): N 126.940 126.940 121.502 5.438 RESID 47 (K): HA 3.983 3.983 4.128 -0.145 RESID 47 (K): C 177.408 177.408 176.810 0.598 RESID 47 (K): CA 58.805 58.805 58.238 0.567 RESID 47 (K): CB 32.396 32.396 32.571 -0.175 RESID 47 (K): H 8.915 8.915 8.518 0.397 RESID 48 (Q): N 116.852 116.852 117.928 -1.076 RESID 48 (Q): HA 4.316 4.316 4.209 0.107 RESID 48 (Q): C 177.822 177.822 176.791 1.031 RESID 48 (Q): CA 57.946 57.946 58.241 -0.295 RESID 48 (Q): CB 29.352 29.352 28.651 0.701 RESID 48 (Q): H 8.615 8.615 8.184 0.431 RESID 49 (T): N 108.192 108.192 112.367 -4.175 RESID 49 (T): HA 4.337 4.337 4.469 -0.132 RESID 49 (T): C 175.848 175.848 174.215 1.633 RESID 49 (T): CA 61.996 61.996 61.490 0.506 RESID 49 (T): CB 70.662 70.662 69.274 1.388 RESID 49 (T): H 8.148 8.148 7.755 0.393 RESID 50 (Q): N 114.467 114.467 119.112 -4.645 RESID 50 (Q): HA 3.898 3.898 3.945 -0.047 RESID 50 (Q): C 174.618 174.618 174.266 0.352 RESID 50 (Q): CA 57.397 57.397 57.428 -0.031 RESID 50 (Q): CB 26.124 26.124 27.150 -1.026 RESID 50 (Q): H 8.256 8.256 8.134 0.122 RESID 51 (Q): N 116.721 116.721 111.501 5.220 RESID 51 (Q): HA 4.519 4.519 4.425 0.094 RESID 51 (Q): C 175.799 175.799 174.168 1.631 RESID 51 (Q): CA 54.428 54.428 54.078 0.351 RESID 51 (Q): CB 30.296 30.296 30.524 -0.228 RESID 51 (Q): H 7.769 7.769 7.415 0.354 RESID 52 (N): N 119.547 119.547 118.303 1.244 RESID 52 (N): HA 4.708 4.708 4.510 0.198 RESID 52 (N): C 176.894 176.894 176.025 0.869 RESID 52 (N): CA 53.998 53.998 53.791 0.207 RESID 52 (N): CB 37.331 37.331 38.657 -1.326 RESID 52 (N): H 8.830 8.830 8.782 0.048 RESID 53 (R): N 121.726 121.726 124.453 -2.727 RESID 53 (R): HA 4.203 4.203 4.002 0.201 RESID 53 (R): C 176.564 176.564 175.587 0.977 RESID 53 (R): CA 57.098 57.098 55.866 1.232 RESID 53 (R): CB 30.886 30.886 29.348 1.538 RESID 53 (R): H 8.420 8.420 8.017 0.403 RESID 54 (G): N 104.268 104.268 106.084 -1.816 RESID 54 (G): C 172.016 172.016 173.112 -1.096 RESID 54 (G): CA 44.902 44.902 44.706 0.196 RESID 54 (G): H 8.700 8.700 8.394 0.306 RESID 55 (F): N 114.641 114.641 116.460 -1.819 RESID 55 (F): HA 5.969 5.969 5.354 0.615 RESID 55 (F): C 174.358 174.358 173.382 0.976 RESID 55 (F): CA 53.939 53.939 54.947 -1.008 RESID 55 (F): CB 42.087 42.087 42.173 -0.086 RESID 55 (F): H 6.721 6.721 6.845 -0.124 RESID 56 (A): N 122.120 122.120 119.999 2.121 RESID 56 (A): HA 5.095 5.095 4.742 0.353 RESID 56 (A): C 174.558 174.558 174.594 -0.036 RESID 56 (A): CA 49.927 49.927 51.883 -1.956 RESID 56 (A): CB 22.945 22.945 22.401 0.544 RESID 56 (A): H 8.979 8.979 8.120 0.859 RESID 57 (F): N 118.763 118.763 120.853 -2.090 RESID 57 (F): HA 5.511 5.511 4.820 0.691 RESID 57 (F): C 175.516 175.516 174.580 0.936 RESID 57 (F): CA 56.253 56.253 57.800 -1.547 RESID 57 (F): CB 41.611 41.611 42.514 -0.903 RESID 57 (F): H 8.778 8.778 8.037 0.741 RESID 58 (V): N 123.023 123.023 122.559 0.464 RESID 58 (V): HA 4.781 4.781 4.511 0.270 RESID 58 (V): C 173.444 173.444 173.564 -0.120 RESID 58 (V): CA 61.179 61.179 60.754 0.425 RESID 58 (V): CB 33.526 33.526 33.728 -0.202 RESID 58 (V): H 9.312 9.312 8.553 0.759 RESID 59 (Q): N 129.498 129.498 125.231 4.267 RESID 59 (Q): HA 4.888 4.888 4.719 0.169 RESID 59 (Q): C 174.677 174.677 174.091 0.586 RESID 59 (Q): CA 55.204 55.204 54.558 0.646 RESID 59 (Q): CB 30.326 30.326 31.960 -1.634 RESID 59 (Q): H 8.907 8.907 8.315 0.592 RESID 60 (L): N 127.718 127.718 123.600 4.118 RESID 60 (L): HA 4.862 4.862 4.692 0.170 RESID 60 (L): C 177.248 177.248 177.547 -0.299 RESID 60 (L): CA 53.243 53.243 52.917 0.326 RESID 60 (L): CB 41.995 41.995 44.281 -2.286 RESID 60 (L): H 8.774 8.774 7.980 0.794 RESID 61 (S): N 112.701 112.701 116.953 -4.252 RESID 61 (S): HA 4.192 4.192 4.256 -0.064 RESID 61 (S): C 173.839 173.839 174.313 -0.474 RESID 61 (S): CA 60.890 60.890 60.657 0.233 RESID 61 (S): CB 63.642 63.642 63.639 0.003 RESID 61 (S): H 8.792 8.792 8.739 0.053 RESID 62 (S): N 110.256 110.256 115.365 -5.109 RESID 62 (S): HA 4.770 4.770 4.668 0.102 RESID 62 (S): C 174.043 174.043 173.788 0.255 RESID 62 (S): CA 56.839 56.839 57.892 -1.053 RESID 62 (S): CB 66.356 66.356 65.392 0.964 RESID 62 (S): H 7.550 7.550 7.633 -0.083 RESID 63 (A): N 125.064 125.064 123.232 1.832 RESID 63 (A): HA 4.384 4.384 4.303 0.081 RESID 63 (A): C 180.168 180.168 179.105 1.063 RESID 63 (A): CA 54.544 54.544 54.586 -0.042 RESID 63 (A): CB 18.284 18.284 18.833 -0.549 RESID 63 (A): H 9.151 9.151 8.515 0.636 RESID 64 (M): N 119.416 119.416 117.950 1.466 RESID 64 (M): HA 4.270 4.270 4.481 -0.211 RESID 64 (M): C 178.312 178.312 176.463 1.849 RESID 64 (M): CA 58.653 58.653 58.366 0.287 RESID 64 (M): CB 32.010 32.010 32.555 -0.545 RESID 64 (M): H 8.423 8.423 8.128 0.295 RESID 65 (D): N 120.309 120.309 118.562 1.747 RESID 65 (D): HA 4.415 4.415 4.335 0.080 RESID 65 (D): C 179.109 179.109 178.124 0.985 RESID 65 (D): CA 57.239 57.239 58.013 -0.774 RESID 65 (D): CB 40.947 40.947 40.011 0.936 RESID 65 (D): H 7.984 7.984 8.907 -0.923 RESID 66 (A): N 122.883 122.883 121.407 1.476 RESID 66 (A): HA 4.027 4.027 4.167 -0.140 RESID 66 (A): C 178.172 178.172 179.362 -1.190 RESID 66 (A): CA 55.789 55.789 55.363 0.426 RESID 66 (A): CB 18.267 18.267 18.546 -0.279 RESID 66 (A): H 8.023 8.023 7.530 0.493 RESID 67 (S): N 112.975 112.975 114.780 -1.805 RESID 67 (S): HA 4.228 4.228 4.217 0.011 RESID 67 (S): C 177.181 177.181 176.926 0.255 RESID 67 (S): CA 62.615 62.615 61.010 1.605 RESID 67 (S): CB 62.644 62.644 62.708 -0.063 RESID 67 (S): H 8.562 8.562 7.839 0.723 RESID 68 (Q): N 120.520 120.520 122.347 -1.827 RESID 68 (Q): HA 4.093 4.093 4.086 0.007 RESID 68 (Q): C 178.197 178.197 178.213 -0.016 RESID 68 (Q): CA 58.937 58.937 58.782 0.155 RESID 68 (Q): CB 28.564 28.564 28.939 -0.375 RESID 68 (Q): H 8.175 8.175 8.202 -0.027 RESID 69 (L): N 119.631 119.631 120.553 -0.922 RESID 69 (L): HA 4.194 4.194 4.093 0.101 RESID 69 (L): C 177.898 177.898 178.773 -0.875 RESID 69 (L): CA 57.533 57.533 57.696 -0.163 RESID 69 (L): CB 40.602 40.602 41.894 -1.292 RESID 69 (L): H 7.924 7.924 8.049 -0.125 RESID 70 (L): N 119.649 119.649 118.522 1.127 RESID 70 (L): HA 3.562 3.562 3.955 -0.393 RESID 70 (L): C 177.977 177.977 178.249 -0.272 RESID 70 (L): CA 59.204 59.204 57.926 1.278 RESID 70 (L): CB 41.189 41.189 41.760 -0.571 RESID 70 (L): H 8.405 8.405 7.525 0.880 RESID 71 (Q): N 116.221 116.221 119.069 -2.848 RESID 71 (Q): HA 3.938 3.938 4.166 -0.228 RESID 71 (Q): C 179.411 179.411 178.509 0.902 RESID 71 (Q): CA 59.029 59.029 58.328 0.701 RESID 71 (Q): CB 28.425 28.425 28.691 -0.266 RESID 71 (Q): H 7.768 7.768 7.679 0.089 RESID 72 (I): N 120.460 120.460 120.293 0.167 RESID 72 (I): HA 3.605 3.605 3.801 -0.196 RESID 72 (I): C 179.379 179.379 177.444 1.935 RESID 72 (I): CA 64.659 64.659 64.975 -0.316 RESID 72 (I): CB 38.253 38.253 38.294 -0.041 RESID 72 (I): H 7.813 7.813 8.573 -0.760 RESID 73 (L): N 117.930 117.930 118.729 -0.799 RESID 73 (L): HA 3.796 3.796 4.267 -0.471 RESID 73 (L): C 179.986 179.986 178.781 1.205 RESID 73 (L): CA 57.497 57.497 57.218 0.279 RESID 73 (L): CB 41.805 41.805 42.252 -0.447 RESID 73 (L): H 8.559 8.559 7.436 1.123 RESID 74 (Q): N 115.826 115.826 116.653 -0.827 RESID 74 (Q): HA 4.078 4.078 4.110 -0.032 RESID 74 (Q): C 177.298 177.298 176.864 0.434 RESID 74 (Q): CA 58.250 58.250 57.690 0.560 RESID 74 (Q): CB 28.302 28.302 28.660 -0.358 RESID 74 (Q): H 8.532 8.532 7.687 0.845 RESID 75 (S): N 113.277 113.277 113.930 -0.653 RESID 75 (S): HA 4.507 4.507 4.297 0.210 RESID 75 (S): C 173.692 173.692 175.428 -1.736 RESID 75 (S): CA 58.407 58.407 59.258 -0.851 RESID 75 (S): CB 64.275 64.275 63.390 0.885 RESID 75 (S): H 7.440 7.440 7.527 -0.087 RESID 76 (L): N 123.030 123.030 122.372 0.658 RESID 76 (L): HA 3.987 3.987 4.330 -0.343 RESID 76 (L): C 176.401 176.401 177.573 -1.172 RESID 76 (L): CA 56.010 56.010 54.761 1.249 RESID 76 (L): CB 42.701 42.701 42.681 0.020 RESID 76 (L): H 6.786 6.786 7.334 -0.548 RESID 77 (H): N 120.900 120.900 123.505 -2.605 RESID 77 (H): HA 4.493 4.493 4.516 -0.023 RESID 77 (H): CA 53.740 53.740 57.658 -3.918 RESID 77 (H): CB 31.580 31.580 29.173 2.407 RESID 77 (H): H 8.357 8.357 8.602 -0.245 RESID 78 (P): HA 4.627 4.627 4.262 0.365 RESID 78 (P): CA 62.448 62.448 61.019 1.429 RESID 78 (P): CB 32.844 32.844 30.639 2.205 RESID 79 (P): HA 4.231 4.231 4.136 0.095 RESID 79 (P): C 175.799 175.799 176.491 -0.692 RESID 79 (P): CA 62.624 62.624 62.802 -0.178 RESID 79 (P): CB 32.593 32.593 32.525 0.068 RESID 80 (L): N 121.651 121.651 122.225 -0.574 RESID 80 (L): HA 3.971 3.971 4.283 -0.312 RESID 80 (L): C 174.875 174.875 175.730 -0.855 RESID 80 (L): CA 56.171 56.171 54.925 1.246 RESID 80 (L): CB 42.675 42.675 42.485 0.190 RESID 80 (L): H 8.384 8.384 8.194 0.190 RESID 81 (K): N 126.172 126.172 127.948 -1.776 RESID 81 (K): HA 5.450 5.450 4.571 0.879 RESID 81 (K): C 176.310 176.310 175.201 1.109 RESID 81 (K): CA 54.328 54.328 54.748 -0.420 RESID 81 (K): CB 36.323 36.323 33.484 2.839 RESID 81 (K): H 8.042 8.042 8.414 -0.372 RESID 82 (I): N 119.954 119.954 126.879 -6.925 RESID 82 (I): HA 4.147 4.147 4.239 -0.092 RESID 82 (I): C 176.640 176.640 174.922 1.718 RESID 82 (I): CA 60.991 60.991 60.093 0.898 RESID 82 (I): CB 40.795 40.795 41.165 -0.370 RESID 82 (I): H 8.228 8.228 8.015 0.213 RESID 83 (D): N 130.602 130.602 128.308 2.294 RESID 83 (D): HA 4.362 4.362 4.328 0.034 RESID 83 (D): C 175.085 175.085 176.765 -1.680 RESID 83 (D): CA 55.748 55.748 56.382 -0.634 RESID 83 (D): CB 39.586 39.586 40.382 -0.796 RESID 83 (D): H 9.722 9.722 8.857 0.865 RESID 84 (G): N 101.547 101.547 109.951 -8.404 RESID 84 (G): C 173.949 173.949 172.827 1.122 RESID 84 (G): CA 45.247 45.247 44.986 0.261 RESID 84 (G): H 8.599 8.599 8.461 0.138 RESID 85 (K): N 120.846 120.846 117.684 3.162 RESID 85 (K): HA 4.560 4.560 4.553 0.007 RESID 85 (K): C 175.798 175.798 174.063 1.735 RESID 85 (K): CA 52.898 52.898 55.069 -2.171 RESID 85 (K): CB 32.937 32.937 33.745 -0.808 RESID 85 (K): H 7.578 7.578 8.064 -0.486 RESID 86 (T): N 119.548 119.548 114.971 4.577 RESID 86 (T): HA 4.395 4.395 4.225 0.170 RESID 86 (T): C 174.696 174.696 174.351 0.345 RESID 86 (T): CA 63.603 63.603 62.688 0.916 RESID 86 (T): CB 68.329 68.329 69.198 -0.869 RESID 86 (T): H 8.758 8.758 8.271 0.487 RESID 87 (I): N 132.086 132.086 127.580 4.506 RESID 87 (I): HA 4.528 4.528 4.254 0.274 RESID 87 (I): C 176.269 176.269 174.225 2.044 RESID 87 (I): CA 57.599 57.599 59.560 -1.961 RESID 87 (I): CB 37.170 37.170 40.104 -2.934 RESID 87 (I): H 8.407 8.407 9.056 -0.649 RESID 88 (G): N 114.226 114.226 113.103 1.123 RESID 88 (G): C 172.666 172.666 172.670 -0.004 RESID 88 (G): CA 44.208 44.208 43.657 0.551 RESID 88 (G): H 8.022 8.022 8.102 -0.080 RESID 89 (V): N 119.262 119.262 119.819 -0.557 RESID 89 (V): HA 5.252 5.252 4.521 0.731 RESID 89 (V): C 174.219 174.219 174.526 -0.307 RESID 89 (V): CA 59.917 59.917 60.098 -0.181 RESID 89 (V): CB 34.792 34.792 33.820 0.972 RESID 89 (V): H 8.459 8.459 8.424 0.035 RESID 90 (D): N 123.464 123.464 123.948 -0.484 RESID 90 (D): HA 4.676 4.676 4.800 -0.124 RESID 90 (D): C 175.613 175.613 174.828 0.785 RESID 90 (D): CA 52.689 52.689 52.747 -0.058 RESID 90 (D): CB 44.565 44.565 44.059 0.506 RESID 90 (D): H 8.387 8.387 8.338 0.049 RESID 91 (F): N 119.869 119.869 119.913 -0.044 RESID 91 (F): HA 4.766 4.766 4.437 0.329 RESID 91 (F): C 176.387 176.387 176.288 0.099 RESID 91 (F): CA 59.637 59.637 58.423 1.214 RESID 91 (F): CB 40.614 40.614 40.119 0.495 RESID 91 (F): H 9.207 9.207 8.439 0.768 RESID 92 (A): N 123.936 123.936 123.039 0.897 RESID 92 (A): HA 4.325 4.325 4.210 0.115 RESID 92 (A): C 176.430 176.430 176.842 -0.412 RESID 92 (A): CA 52.064 52.064 53.597 -1.533 RESID 92 (A): CB 19.567 19.567 19.412 0.155 RESID 92 (A): H 8.413 8.413 8.548 -0.135 RESID 93 (K): N 121.004 121.004 121.050 -0.046 RESID 93 (K): HA 4.328 4.328 4.087 0.241 RESID 93 (K): C 176.363 176.363 175.602 0.761 RESID 93 (K): CA 56.167 56.167 56.465 -0.298 RESID 93 (K): CB 33.446 33.446 31.491 1.955 RESID 93 (K): H 8.467 8.467 8.619 -0.152 RESID 94 (S): N 117.296 117.296 117.075 0.221 RESID 94 (S): HA 4.324 4.324 4.328 -0.004 RESID 94 (S): C 173.081 173.081 175.032 -1.951 RESID 94 (S): CA 58.115 58.115 58.304 -0.189 RESID 94 (S): CB 63.948 63.948 62.334 1.614 RESID 94 (S): H 8.294 8.294 8.411 -0.117 N HA C CA CB H RESID 10 (D): -1.046 -0.499 0.044 -0.733 -1.110 -0.492 RESID 11 (T): 0.735 0.746 1.018 -0.436 -0.181 0.137 RESID 12 (I): 2.706 0.286 0.290 -0.428 0.601 0.576 RESID 13 (I): 2.718 0.598 -0.892 -0.087 0.082 1.138 RESID 14 (L): 0.070 0.462 0.395 -1.137 -0.092 0.787 RESID 15 (R): -1.119 0.254 0.381 -0.391 -0.072 1.095 RESID 16 (N): -4.991 -0.143 0.552 0.198 0.356 -0.500 RESID 17 (I): -2.168 -0.566 0.783 0.901 -0.518 0.000 RESID 18 (A): 1.627 -0.242 ----- 0.676 -1.000 0.550 RESID 19 (P): ----- 0.016 1.119 1.568 0.909 ----- RESID 20 (H): -7.587 -0.009 1.590 -0.254 0.378 0.072 RESID 21 (T): 4.211 -0.351 0.782 1.312 -0.297 -0.586 RESID 22 (V): -1.397 0.258 1.710 -0.946 -1.173 0.279 RESID 23 (V): 1.095 -0.175 0.536 1.531 -0.150 0.177 RESID 24 (D): 0.374 -0.179 -0.256 0.499 -0.103 0.160 RESID 25 (S): -2.044 0.004 0.410 -0.342 -1.302 -0.588 RESID 26 (I): 1.810 -0.373 -0.516 3.710 1.082 -0.316 RESID 27 (M): -1.927 -0.272 0.815 -0.123 -0.124 0.394 RESID 28 (T): 2.099 -0.198 1.059 1.274 -0.196 0.790 RESID 29 (A): -0.577 -0.123 0.206 0.056 -0.343 -0.094 RESID 30 (L): -5.597 -0.081 -0.563 0.930 0.757 -0.020 RESID 31 (S): -0.713 0.039 ----- 0.816 0.808 0.197 RESID 32 (P): ----- -0.232 0.157 0.391 -0.935 ----- RESID 33 (Y): -4.331 0.002 -0.550 -1.717 1.062 0.460 RESID 34 (A): 2.207 -0.058 0.434 -0.348 1.920 -0.014 RESID 35 (S): 0.329 -0.348 -0.476 -0.794 -1.471 0.002 RESID 36 (L): 3.627 -0.232 -1.904 0.196 1.800 -0.217 RESID 37 (A): 1.210 0.022 0.874 -0.929 -0.065 -0.029 RESID 38 (V): -2.974 0.176 ----- 0.072 -0.013 -0.217 RESID 39 (N): -2.537 -0.064 0.306 0.032 -0.350 -0.468 RESID 40 (N): -1.726 -0.102 0.307 2.249 -0.312 -0.401 RESID 41 (I): 5.112 0.031 0.096 0.239 -1.145 0.382 RESID 42 (R): -0.370 -0.004 0.145 -0.143 -1.969 1.049 RESID 43 (L): 2.130 -0.265 -0.427 -0.539 -1.085 0.230 RESID 44 (I): -2.634 -0.363 2.716 -0.878 -3.204 -2.000 RESID 45 (K): 2.512 -0.087 1.295 -0.012 0.237 0.790 RESID 46 (D): -0.523 -0.229 1.734 1.693 -0.899 -0.020 RESID 47 (K): 5.438 -0.145 0.598 0.567 -0.175 0.397 RESID 48 (Q): -1.076 0.107 1.031 -0.295 0.701 0.431 RESID 49 (T): -4.175 -0.132 1.633 0.506 1.388 0.393 RESID 50 (Q): -4.645 -0.047 0.352 -0.031 -1.026 0.122 RESID 51 (Q): 5.220 0.094 1.631 0.351 -0.228 0.354 RESID 52 (N): 1.244 0.198 0.869 0.207 -1.326 0.048 RESID 53 (R): -2.727 0.201 0.977 1.232 1.538 0.403 RESID 54 (G): -1.816 ----- -1.096 0.196 ----- 0.306 RESID 55 (F): -1.819 0.615 0.976 -1.008 -0.086 -0.124 RESID 56 (A): 2.121 0.353 -0.036 -1.956 0.544 0.859 RESID 57 (F): -2.090 0.691 0.936 -1.547 -0.903 0.741 RESID 58 (V): 0.464 0.270 -0.120 0.425 -0.202 0.759 RESID 59 (Q): 4.267 0.169 0.586 0.646 -1.634 0.592 RESID 60 (L): 4.118 0.170 -0.299 0.326 -2.286 0.794 RESID 61 (S): -4.252 -0.064 -0.474 0.233 0.003 0.053 RESID 62 (S): -5.109 0.102 0.255 -1.053 0.964 -0.083 RESID 63 (A): 1.832 0.081 1.063 -0.042 -0.549 0.636 RESID 64 (M): 1.466 -0.211 1.849 0.287 -0.545 0.295 RESID 65 (D): 1.747 0.080 0.985 -0.774 0.936 -0.923 RESID 66 (A): 1.476 -0.140 -1.190 0.426 -0.279 0.493 RESID 67 (S): -1.805 0.011 0.255 1.605 -0.063 0.723 RESID 68 (Q): -1.827 0.007 -0.016 0.155 -0.375 -0.027 RESID 69 (L): -0.922 0.101 -0.875 -0.163 -1.292 -0.125 RESID 70 (L): 1.127 -0.393 -0.272 1.278 -0.571 0.880 RESID 71 (Q): -2.848 -0.228 0.902 0.701 -0.266 0.089 RESID 72 (I): 0.167 -0.196 1.935 -0.316 -0.041 -0.760 RESID 73 (L): -0.799 -0.471 1.205 0.279 -0.447 1.123 RESID 74 (Q): -0.827 -0.032 0.434 0.560 -0.358 0.845 RESID 75 (S): -0.653 0.210 -1.736 -0.851 0.885 -0.087 RESID 76 (L): 0.658 -0.343 -1.172 1.249 0.020 -0.548 RESID 77 (H): -2.605 -0.023 ----- -3.918 2.407 -0.245 RESID 78 (P): ----- 0.365 ----- 1.429 2.205 ----- RESID 79 (P): ----- 0.095 -0.692 -0.178 0.068 ----- RESID 80 (L): -0.574 -0.312 -0.855 1.246 0.190 0.190 RESID 81 (K): -1.776 0.879 1.109 -0.420 2.839 -0.372 RESID 82 (I): -6.925 -0.092 1.718 0.898 -0.370 0.213 RESID 83 (D): 2.294 0.034 -1.680 -0.634 -0.796 0.865 RESID 84 (G): -8.404 ----- 1.122 0.261 ----- 0.138 RESID 85 (K): 3.162 0.007 1.735 -2.171 -0.808 -0.486 RESID 86 (T): 4.577 0.170 0.345 0.916 -0.869 0.487 RESID 87 (I): 4.506 0.274 2.044 -1.961 -2.934 -0.649 RESID 88 (G): 1.123 ----- -0.004 0.551 ----- -0.080 RESID 89 (V): -0.557 0.731 -0.307 -0.181 0.972 0.035 RESID 90 (D): -0.484 -0.124 0.785 -0.058 0.506 0.049 RESID 91 (F): -0.044 0.329 0.099 1.214 0.495 0.768 RESID 92 (A): 0.897 0.115 -0.412 -1.533 0.155 -0.135 RESID 93 (K): -0.046 0.241 0.761 -0.298 1.955 -0.152 RESID 94 (S): 0.221 -0.004 -1.951 -0.189 1.614 -0.117 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 82 Average Difference: 0.220 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 89 Average Difference: -0.027 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 81 Average Difference: -0.371 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 86 Average Difference: -0.071 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 83 Average Difference: 0.099 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 82 Average Difference: -0.161 +/- 0.535 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 118.095 3.176 RESID 9 (M): HA 4.547 4.547 4.175 0.372 RESID 9 (M): C 174.609 174.609 174.706 -0.097 RESID 9 (M): CA 55.517 55.517 56.196 -0.679 RESID 9 (M): CB 31.700 31.700 33.023 -1.323 RESID 9 (M): H 8.419 8.419 8.369 0.050 RESID 10 (D): N 117.304 117.304 113.176 4.128 RESID 10 (D): HA 4.451 4.451 4.925 -0.474 RESID 10 (D): C 174.682 174.682 174.669 0.013 RESID 10 (D): CA 53.247 53.247 54.009 -0.762 RESID 10 (D): CB 40.774 40.774 41.923 -1.149 RESID 10 (D): H 7.942 7.942 8.423 -0.481 RESID 11 (T): N 114.819 114.819 114.007 0.812 RESID 11 (T): HA 5.468 5.468 4.782 0.686 RESID 11 (T): C 173.587 173.587 172.669 0.918 RESID 11 (T): CA 61.643 61.643 62.088 -0.445 RESID 11 (T): CB 71.689 71.689 71.764 -0.075 RESID 11 (T): H 7.761 7.761 7.618 0.143 RESID 12 (I): N 123.626 123.626 121.710 1.916 RESID 12 (I): HA 4.938 4.938 4.646 0.292 RESID 12 (I): C 173.746 173.746 173.928 -0.182 RESID 12 (I): CA 59.086 59.086 59.443 -0.357 RESID 12 (I): CB 41.001 41.001 41.486 -0.485 RESID 12 (I): H 9.118 9.118 8.742 0.376 RESID 13 (I): N 123.263 123.263 121.174 2.089 RESID 13 (I): HA 5.166 5.166 4.661 0.505 RESID 13 (I): C 172.943 172.943 173.864 -0.921 RESID 13 (I): CA 58.488 58.488 59.526 -1.038 RESID 13 (I): CB 41.991 41.991 41.529 0.462 RESID 13 (I): H 9.259 9.259 8.086 1.173 RESID 14 (L): N 125.686 125.686 127.667 -1.981 RESID 14 (L): HA 5.174 5.174 4.551 0.623 RESID 14 (L): C 175.794 175.794 175.570 0.224 RESID 14 (L): CA 52.268 52.268 53.925 -1.657 RESID 14 (L): CB 43.162 43.162 42.811 0.351 RESID 14 (L): H 8.827 8.827 8.093 0.734 RESID 15 (R): N 120.289 120.289 120.530 -0.241 RESID 15 (R): HA 5.032 5.032 4.791 0.241 RESID 15 (R): C 175.757 175.757 175.382 0.375 RESID 15 (R): CA 54.728 54.728 55.261 -0.533 RESID 15 (R): CB 33.973 33.973 34.056 -0.083 RESID 15 (R): H 9.098 9.098 7.873 1.225 RESID 16 (N): N 115.598 115.598 119.995 -4.397 RESID 16 (N): HA 4.328 4.328 4.454 -0.126 RESID 16 (N): C 174.269 174.269 173.786 0.483 RESID 16 (N): CA 54.080 54.080 54.013 0.067 RESID 16 (N): CB 38.181 38.181 37.778 0.404 RESID 16 (N): H 8.272 8.272 8.642 -0.370 RESID 17 (I): N 116.192 116.192 119.579 -3.387 RESID 17 (I): HA 3.771 3.771 4.230 -0.459 RESID 17 (I): C 176.869 176.869 175.591 1.278 RESID 17 (I): CA 59.405 59.405 58.434 0.971 RESID 17 (I): CB 37.678 37.678 37.259 0.419 RESID 17 (I): H 7.647 7.647 7.473 0.174 RESID 18 (A): N 131.511 131.511 131.742 -0.231 RESID 18 (A): HA 4.320 4.320 4.373 -0.053 RESID 18 (A): CA 51.027 51.027 50.692 0.335 RESID 18 (A): CB 17.020 17.020 18.138 -1.118 RESID 18 (A): H 9.199 9.199 8.812 0.387 RESID 19 (P): HA 4.342 4.342 4.119 0.223 RESID 19 (P): C 176.909 176.909 176.304 0.605 RESID 19 (P): CA 65.557 65.557 64.547 1.010 RESID 19 (P): CB 32.463 32.463 31.907 0.556 RESID 20 (H): N 109.918 109.918 113.939 -4.021 RESID 20 (H): HA 4.777 4.777 4.535 0.242 RESID 20 (H): C 175.678 175.678 175.166 0.512 RESID 20 (H): CA 55.177 55.177 55.743 -0.567 RESID 20 (H): CB 30.529 30.529 29.746 0.783 RESID 20 (H): H 7.984 7.984 7.827 0.157 RESID 21 (T): N 121.160 121.160 117.773 3.387 RESID 21 (T): HA 4.070 4.070 4.364 -0.294 RESID 21 (T): C 174.076 174.076 173.856 0.220 RESID 21 (T): CA 64.336 64.336 62.081 2.255 RESID 21 (T): CB 69.361 69.361 69.647 -0.286 RESID 21 (T): H 6.827 6.827 8.004 -1.177 RESID 22 (V): N 119.483 119.483 118.884 0.599 RESID 22 (V): HA 4.720 4.720 4.438 0.282 RESID 22 (V): C 177.937 177.937 176.055 1.882 RESID 22 (V): CA 58.985 58.985 60.456 -1.471 RESID 22 (V): CB 34.028 34.028 34.720 -0.692 RESID 22 (V): H 8.304 8.304 7.926 0.378 RESID 23 (V): N 122.330 122.330 124.227 -1.897 RESID 23 (V): HA 3.476 3.476 3.629 -0.153 RESID 23 (V): C 177.840 177.840 177.873 -0.033 RESID 23 (V): CA 67.171 67.171 65.585 1.586 RESID 23 (V): CB 31.654 31.654 31.449 0.205 RESID 23 (V): H 8.860 8.860 8.722 0.138 RESID 24 (D): N 118.929 118.929 118.291 0.638 RESID 24 (D): HA 4.324 4.324 4.364 -0.040 RESID 24 (D): C 178.139 178.139 178.475 -0.336 RESID 24 (D): CA 57.508 57.508 57.802 -0.294 RESID 24 (D): CB 40.618 40.618 40.782 -0.164 RESID 24 (D): H 8.798 8.798 8.576 0.222 RESID 25 (S): N 113.808 113.808 116.190 -2.382 RESID 25 (S): HA 4.343 4.343 4.273 0.070 RESID 25 (S): C 177.038 177.038 176.975 0.063 RESID 25 (S): CA 61.002 61.002 61.859 -0.857 RESID 25 (S): CB 62.116 62.116 63.227 -1.111 RESID 25 (S): H 7.522 7.522 7.750 -0.228 RESID 26 (I): N 122.519 122.519 121.775 0.744 RESID 26 (I): HA 3.580 3.580 3.707 -0.127 RESID 26 (I): C 176.635 176.635 178.346 -1.711 RESID 26 (I): CA 65.165 65.165 64.802 0.363 RESID 26 (I): CB 37.504 37.504 37.154 0.350 RESID 26 (I): H 7.360 7.360 7.855 -0.495 RESID 27 (M): N 118.314 118.314 118.057 0.257 RESID 27 (M): HA 3.923 3.923 4.268 -0.345 RESID 27 (M): C 179.299 179.299 179.032 0.267 RESID 27 (M): CA 58.969 58.969 58.617 0.352 RESID 27 (M): CB 31.962 31.962 32.289 -0.327 RESID 27 (M): H 8.071 8.071 7.592 0.479 RESID 28 (T): N 115.656 115.656 115.252 0.404 RESID 28 (T): HA 3.909 3.909 4.124 -0.215 RESID 28 (T): C 176.593 176.593 176.578 0.015 RESID 28 (T): CA 66.572 66.572 65.403 1.169 RESID 28 (T): CB 68.691 68.691 68.438 0.253 RESID 28 (T): H 8.495 8.495 7.861 0.634 RESID 29 (A): N 122.758 122.758 123.899 -1.141 RESID 29 (A): HA 4.206 4.206 4.342 -0.136 RESID 29 (A): C 178.294 178.294 178.053 0.241 RESID 29 (A): CA 54.413 54.413 54.456 -0.043 RESID 29 (A): CB 19.139 19.139 18.890 0.249 RESID 29 (A): H 7.502 7.502 8.503 -1.001 RESID 30 (L): N 111.753 111.753 117.961 -6.208 RESID 30 (L): HA 4.626 4.626 4.654 -0.028 RESID 30 (L): C 177.647 177.647 178.283 -0.636 RESID 30 (L): CA 55.298 55.298 54.459 0.839 RESID 30 (L): CB 43.136 43.136 42.095 1.041 RESID 30 (L): H 7.632 7.632 7.648 -0.016 RESID 31 (S): N 117.879 117.879 117.483 0.396 RESID 31 (S): HA 4.593 4.593 4.482 0.111 RESID 31 (S): CA 62.769 62.769 62.412 0.357 RESID 31 (S): CB 63.014 63.014 61.423 1.591 RESID 31 (S): H 7.959 7.959 7.550 0.409 RESID 32 (P): HA 4.167 4.167 4.460 -0.293 RESID 32 (P): C 176.529 176.529 176.417 0.112 RESID 32 (P): CA 64.668 64.668 64.268 0.400 RESID 32 (P): CB 30.522 30.522 31.490 -0.968 RESID 33 (Y): N 113.088 113.088 117.512 -4.424 RESID 33 (Y): HA 4.619 4.619 4.598 0.021 RESID 33 (Y): C 174.870 174.870 175.440 -0.570 RESID 33 (Y): CA 56.724 56.724 58.647 -1.923 RESID 33 (Y): CB 40.679 40.679 39.541 1.139 RESID 33 (Y): H 7.763 7.763 7.355 0.408 RESID 34 (A): N 120.153 120.153 117.920 2.233 RESID 34 (A): HA 4.475 4.475 4.554 -0.079 RESID 34 (A): C 174.951 174.951 174.785 0.166 RESID 34 (A): CA 51.497 51.497 51.617 -0.120 RESID 34 (A): CB 22.465 22.465 20.457 2.008 RESID 34 (A): H 7.893 7.893 7.589 0.304 RESID 35 (S): N 116.020 116.020 114.978 1.042 RESID 35 (S): HA 4.552 4.552 4.796 -0.244 RESID 35 (S): C 173.636 173.636 174.803 -1.167 RESID 35 (S): CA 57.074 57.074 57.318 -0.244 RESID 35 (S): CB 62.425 62.425 62.666 -0.241 RESID 35 (S): H 8.524 8.524 8.505 0.019 RESID 36 (L): N 126.128 126.128 125.110 1.018 RESID 36 (L): HA 4.612 4.612 4.803 -0.191 RESID 36 (L): C 174.412 174.412 176.113 -1.701 RESID 36 (L): CA 53.671 53.671 53.598 0.073 RESID 36 (L): CB 44.941 44.941 42.990 1.950 RESID 36 (L): H 8.087 8.087 8.224 -0.137 RESID 37 (A): N 122.973 122.973 122.030 0.943 RESID 37 (A): HA 4.713 4.713 4.703 0.010 RESID 37 (A): C 178.657 178.657 177.945 0.712 RESID 37 (A): CA 50.220 50.220 51.548 -1.329 RESID 37 (A): CB 21.462 21.462 21.170 0.292 RESID 37 (A): H 8.295 8.295 8.269 0.026 RESID 38 (V): N 120.371 120.371 123.655 -3.284 RESID 38 (V): HA 3.790 3.790 3.565 0.225 RESID 38 (V): CA 66.004 66.004 65.751 0.253 RESID 38 (V): CB 31.690 31.690 31.752 -0.062 RESID 38 (V): H 8.650 8.650 8.803 -0.153 RESID 39 (N): N 114.240 114.240 114.616 -0.376 RESID 39 (N): HA 4.614 4.614 4.686 -0.072 RESID 39 (N): C 175.715 175.715 175.398 0.317 RESID 39 (N): CA 54.439 54.439 54.267 0.172 RESID 39 (N): CB 37.464 37.464 37.476 -0.012 RESID 39 (N): H 8.091 8.091 8.531 -0.440 RESID 40 (N): N 116.388 116.388 116.273 0.115 RESID 40 (N): HA 4.864 4.864 4.940 -0.076 RESID 40 (N): C 173.459 173.459 173.314 0.145 RESID 40 (N): CA 54.519 54.519 52.452 2.067 RESID 40 (N): CB 40.087 40.087 41.115 -1.028 RESID 40 (N): H 8.132 8.132 8.336 -0.204 RESID 41 (I): N 119.763 119.763 114.133 5.630 RESID 41 (I): HA 4.869 4.869 4.651 0.218 RESID 41 (I): C 174.445 174.445 174.285 0.160 RESID 41 (I): CA 60.182 60.182 59.633 0.549 RESID 41 (I): CB 39.408 39.408 40.834 -1.426 RESID 41 (I): H 7.685 7.685 7.291 0.394 RESID 42 (R): N 126.605 126.605 125.851 0.754 RESID 42 (R): HA 4.734 4.734 4.697 0.037 RESID 42 (R): C 174.592 174.592 174.275 0.317 RESID 42 (R): CA 54.692 54.692 54.859 -0.167 RESID 42 (R): CB 32.280 32.280 33.866 -1.586 RESID 42 (R): H 9.212 9.212 8.434 0.778 RESID 43 (L): N 127.710 127.710 127.558 0.152 RESID 43 (L): HA 4.319 4.319 4.670 -0.351 RESID 43 (L): C 175.289 175.289 176.014 -0.725 RESID 43 (L): CA 54.011 54.011 53.135 0.876 RESID 43 (L): CB 43.209 43.209 42.501 0.708 RESID 43 (L): H 8.903 8.903 8.731 0.172 RESID 44 (I): N 124.488 124.488 128.294 -3.806 RESID 44 (I): HA 4.099 4.099 4.006 0.093 RESID 44 (I): C 176.243 176.243 174.562 1.681 RESID 44 (I): CA 59.798 59.798 62.109 -2.311 RESID 44 (I): CB 35.484 35.484 38.093 -2.608 RESID 44 (I): H 6.868 6.868 8.612 -1.744 RESID 45 (K): N 129.531 129.531 129.361 0.170 RESID 45 (K): HA 4.709 4.709 4.517 0.192 RESID 45 (K): C 176.145 176.145 175.272 0.873 RESID 45 (K): CA 54.578 54.578 55.641 -1.063 RESID 45 (K): CB 35.087 35.087 33.958 1.129 RESID 45 (K): H 9.033 9.033 8.309 0.724 RESID 46 (D): N 123.192 123.192 125.948 -2.756 RESID 46 (D): HA 4.526 4.526 4.823 -0.297 RESID 46 (D): C 177.108 177.108 175.434 1.674 RESID 46 (D): CA 53.859 53.859 52.859 1.000 RESID 46 (D): CB 42.891 42.891 43.434 -0.542 RESID 46 (D): H 8.645 8.645 8.557 0.088 RESID 47 (K): N 126.940 126.940 120.627 6.313 RESID 47 (K): HA 3.983 3.983 4.280 -0.297 RESID 47 (K): C 177.408 177.408 176.762 0.646 RESID 47 (K): CA 58.805 58.805 57.367 1.438 RESID 47 (K): CB 32.396 32.396 32.604 -0.208 RESID 47 (K): H 8.915 8.915 8.473 0.442 RESID 48 (Q): N 116.852 116.852 118.163 -1.311 RESID 48 (Q): HA 4.316 4.316 4.221 0.095 RESID 48 (Q): C 177.822 177.822 176.897 0.925 RESID 48 (Q): CA 57.946 57.946 58.421 -0.475 RESID 48 (Q): CB 29.352 29.352 28.906 0.446 RESID 48 (Q): H 8.615 8.615 8.124 0.491 RESID 49 (T): N 108.192 108.192 110.847 -2.655 RESID 49 (T): HA 4.337 4.337 4.431 -0.094 RESID 49 (T): C 175.848 175.848 174.784 1.064 RESID 49 (T): CA 61.996 61.996 61.736 0.260 RESID 49 (T): CB 70.662 70.662 69.062 1.600 RESID 49 (T): H 8.148 8.148 7.987 0.161 RESID 50 (Q): N 114.467 114.467 118.841 -4.374 RESID 50 (Q): HA 3.898 3.898 3.959 -0.061 RESID 50 (Q): C 174.618 174.618 174.153 0.465 RESID 50 (Q): CA 57.397 57.397 57.556 -0.159 RESID 50 (Q): CB 26.124 26.124 27.424 -1.300 RESID 50 (Q): H 8.256 8.256 8.308 -0.052 RESID 51 (Q): N 116.721 116.721 112.305 4.416 RESID 51 (Q): HA 4.519 4.519 4.397 0.122 RESID 51 (Q): C 175.799 175.799 174.010 1.789 RESID 51 (Q): CA 54.428 54.428 53.791 0.637 RESID 51 (Q): CB 30.296 30.296 30.674 -0.378 RESID 51 (Q): H 7.769 7.769 7.451 0.318 RESID 52 (N): N 119.547 119.547 118.428 1.119 RESID 52 (N): HA 4.708 4.708 4.537 0.171 RESID 52 (N): C 176.894 176.894 176.102 0.792 RESID 52 (N): CA 53.998 53.998 53.674 0.324 RESID 52 (N): CB 37.331 37.331 38.543 -1.212 RESID 52 (N): H 8.830 8.830 8.719 0.111 RESID 53 (R): N 121.726 121.726 124.723 -2.997 RESID 53 (R): HA 4.203 4.203 3.927 0.276 RESID 53 (R): C 176.564 176.564 175.743 0.821 RESID 53 (R): CA 57.098 57.098 55.825 1.274 RESID 53 (R): CB 30.886 30.886 29.306 1.580 RESID 53 (R): H 8.420 8.420 8.237 0.183 RESID 54 (G): N 104.268 104.268 105.939 -1.671 RESID 54 (G): C 172.016 172.016 173.076 -1.060 RESID 54 (G): CA 44.902 44.902 44.908 -0.006 RESID 54 (G): H 8.700 8.700 8.533 0.167 RESID 55 (F): N 114.641 114.641 116.073 -1.432 RESID 55 (F): HA 5.969 5.969 5.371 0.598 RESID 55 (F): C 174.358 174.358 173.612 0.746 RESID 55 (F): CA 53.939 53.939 54.336 -0.397 RESID 55 (F): CB 42.087 42.087 42.301 -0.214 RESID 55 (F): H 6.721 6.721 6.537 0.183 RESID 56 (A): N 122.120 122.120 120.368 1.752 RESID 56 (A): HA 5.095 5.095 4.700 0.395 RESID 56 (A): C 174.558 174.558 174.637 -0.079 RESID 56 (A): CA 49.927 49.927 51.969 -2.042 RESID 56 (A): CB 22.945 22.945 22.129 0.816 RESID 56 (A): H 8.979 8.979 8.081 0.898 RESID 57 (F): N 118.763 118.763 122.633 -3.870 RESID 57 (F): HA 5.511 5.511 4.964 0.547 RESID 57 (F): C 175.516 175.516 174.786 0.730 RESID 57 (F): CA 56.253 56.253 58.070 -1.817 RESID 57 (F): CB 41.611 41.611 42.520 -0.909 RESID 57 (F): H 8.778 8.778 8.354 0.424 RESID 58 (V): N 123.023 123.023 123.418 -0.395 RESID 58 (V): HA 4.781 4.781 4.518 0.263 RESID 58 (V): C 173.444 173.444 173.441 0.003 RESID 58 (V): CA 61.179 61.179 60.766 0.413 RESID 58 (V): CB 33.526 33.526 35.596 -2.071 RESID 58 (V): H 9.312 9.312 8.526 0.786 RESID 59 (Q): N 129.498 129.498 125.827 3.671 RESID 59 (Q): HA 4.888 4.888 4.777 0.111 RESID 59 (Q): C 174.677 174.677 174.357 0.320 RESID 59 (Q): CA 55.204 55.204 54.671 0.533 RESID 59 (Q): CB 30.326 30.326 32.170 -1.844 RESID 59 (Q): H 8.907 8.907 8.680 0.227 RESID 60 (L): N 127.718 127.718 121.600 6.118 RESID 60 (L): HA 4.862 4.862 4.707 0.155 RESID 60 (L): C 177.248 177.248 177.632 -0.384 RESID 60 (L): CA 53.243 53.243 52.662 0.581 RESID 60 (L): CB 41.995 41.995 43.698 -1.703 RESID 60 (L): H 8.774 8.774 7.927 0.847 RESID 61 (S): N 112.701 112.701 116.017 -3.316 RESID 61 (S): HA 4.192 4.192 4.355 -0.163 RESID 61 (S): C 173.839 173.839 174.473 -0.634 RESID 61 (S): CA 60.890 60.890 60.276 0.613 RESID 61 (S): CB 63.642 63.642 63.683 -0.041 RESID 61 (S): H 8.792 8.792 8.748 0.044 RESID 62 (S): N 110.256 110.256 113.383 -3.127 RESID 62 (S): HA 4.770 4.770 4.695 0.075 RESID 62 (S): C 174.043 174.043 173.694 0.349 RESID 62 (S): CA 56.839 56.839 56.916 -0.077 RESID 62 (S): CB 66.356 66.356 64.631 1.725 RESID 62 (S): H 7.550 7.550 7.502 0.048 RESID 63 (A): N 125.064 125.064 124.364 0.700 RESID 63 (A): HA 4.384 4.384 4.307 0.077 RESID 63 (A): C 180.168 180.168 179.215 0.953 RESID 63 (A): CA 54.544 54.544 54.719 -0.175 RESID 63 (A): CB 18.284 18.284 18.979 -0.695 RESID 63 (A): H 9.151 9.151 8.846 0.305 RESID 64 (M): N 119.416 119.416 117.493 1.923 RESID 64 (M): HA 4.270 4.270 4.225 0.045 RESID 64 (M): C 178.312 178.312 177.231 1.081 RESID 64 (M): CA 58.653 58.653 59.074 -0.421 RESID 64 (M): CB 32.010 32.010 31.786 0.224 RESID 64 (M): H 8.423 8.423 8.297 0.126 RESID 65 (D): N 120.309 120.309 119.715 0.594 RESID 65 (D): HA 4.415 4.415 4.377 0.038 RESID 65 (D): C 179.109 179.109 177.991 1.118 RESID 65 (D): CA 57.239 57.239 57.799 -0.560 RESID 65 (D): CB 40.947 40.947 39.899 1.048 RESID 65 (D): H 7.984 7.984 8.723 -0.739 RESID 66 (A): N 122.883 122.883 121.525 1.358 RESID 66 (A): HA 4.027 4.027 4.062 -0.035 RESID 66 (A): C 178.172 178.172 179.548 -1.376 RESID 66 (A): CA 55.789 55.789 55.764 0.025 RESID 66 (A): CB 18.267 18.267 18.167 0.100 RESID 66 (A): H 8.023 8.023 7.809 0.214 RESID 67 (S): N 112.975 112.975 114.928 -1.953 RESID 67 (S): HA 4.228 4.228 4.380 -0.152 RESID 67 (S): C 177.181 177.181 177.066 0.115 RESID 67 (S): CA 62.615 62.615 61.801 0.814 RESID 67 (S): CB 62.644 62.644 62.194 0.450 RESID 67 (S): H 8.562 8.562 7.860 0.702 RESID 68 (Q): N 120.520 120.520 122.913 -2.393 RESID 68 (Q): HA 4.093 4.093 4.076 0.017 RESID 68 (Q): C 178.197 178.197 178.504 -0.307 RESID 68 (Q): CA 58.937 58.937 59.092 -0.155 RESID 68 (Q): CB 28.564 28.564 28.743 -0.179 RESID 68 (Q): H 8.175 8.175 8.344 -0.169 RESID 69 (L): N 119.631 119.631 120.440 -0.809 RESID 69 (L): HA 4.194 4.194 4.097 0.097 RESID 69 (L): C 177.898 177.898 179.212 -1.314 RESID 69 (L): CA 57.533 57.533 57.565 -0.032 RESID 69 (L): CB 40.602 40.602 41.947 -1.345 RESID 69 (L): H 7.924 7.924 8.549 -0.625 RESID 70 (L): N 119.649 119.649 119.541 0.108 RESID 70 (L): HA 3.562 3.562 3.905 -0.343 RESID 70 (L): C 177.977 177.977 178.675 -0.698 RESID 70 (L): CA 59.204 59.204 57.438 1.766 RESID 70 (L): CB 41.189 41.189 41.717 -0.528 RESID 70 (L): H 8.405 8.405 7.677 0.728 RESID 71 (Q): N 116.221 116.221 119.315 -3.094 RESID 71 (Q): HA 3.938 3.938 4.161 -0.223 RESID 71 (Q): C 179.411 179.411 178.260 1.151 RESID 71 (Q): CA 59.029 59.029 58.505 0.524 RESID 71 (Q): CB 28.425 28.425 28.933 -0.508 RESID 71 (Q): H 7.768 7.768 8.405 -0.637 RESID 72 (I): N 120.460 120.460 120.476 -0.016 RESID 72 (I): HA 3.605 3.605 3.798 -0.193 RESID 72 (I): C 179.379 179.379 177.957 1.422 RESID 72 (I): CA 64.659 64.659 65.295 -0.636 RESID 72 (I): CB 38.253 38.253 38.315 -0.062 RESID 72 (I): H 7.813 7.813 8.762 -0.949 RESID 73 (L): N 117.930 117.930 118.942 -1.012 RESID 73 (L): HA 3.796 3.796 4.179 -0.383 RESID 73 (L): C 179.986 179.986 178.348 1.638 RESID 73 (L): CA 57.497 57.497 57.453 0.045 RESID 73 (L): CB 41.805 41.805 42.142 -0.336 RESID 73 (L): H 8.559 8.559 7.519 1.040 RESID 74 (Q): N 115.826 115.826 116.155 -0.329 RESID 74 (Q): HA 4.078 4.078 4.197 -0.119 RESID 74 (Q): C 177.298 177.298 176.772 0.526 RESID 74 (Q): CA 58.250 58.250 57.354 0.896 RESID 74 (Q): CB 28.302 28.302 28.901 -0.599 RESID 74 (Q): H 8.532 8.532 7.613 0.919 RESID 75 (S): N 113.277 113.277 114.054 -0.777 RESID 75 (S): HA 4.507 4.507 4.327 0.180 RESID 75 (S): C 173.692 173.692 174.780 -1.088 RESID 75 (S): CA 58.407 58.407 59.973 -1.566 RESID 75 (S): CB 64.275 64.275 63.611 0.664 RESID 75 (S): H 7.440 7.440 7.614 -0.174 RESID 76 (L): N 123.030 123.030 121.649 1.381 RESID 76 (L): HA 3.987 3.987 4.295 -0.308 RESID 76 (L): C 176.401 176.401 177.636 -1.235 RESID 76 (L): CA 56.010 56.010 55.076 0.934 RESID 76 (L): CB 42.701 42.701 42.621 0.080 RESID 76 (L): H 6.786 6.786 7.241 -0.455 RESID 77 (H): N 120.900 120.900 121.044 -0.144 RESID 77 (H): HA 4.493 4.493 4.467 0.026 RESID 77 (H): CA 53.740 53.740 58.599 -4.859 RESID 77 (H): CB 31.580 31.580 28.944 2.636 RESID 77 (H): H 8.357 8.357 8.620 -0.263 RESID 78 (P): HA 4.627 4.627 4.682 -0.055 RESID 78 (P): CA 62.448 62.448 61.635 0.813 RESID 78 (P): CB 32.844 32.844 31.407 1.437 RESID 79 (P): HA 4.231 4.231 4.171 0.060 RESID 79 (P): C 175.799 175.799 176.563 -0.764 RESID 79 (P): CA 62.624 62.624 62.878 -0.254 RESID 79 (P): CB 32.593 32.593 32.557 0.036 RESID 80 (L): N 121.651 121.651 122.261 -0.610 RESID 80 (L): HA 3.971 3.971 4.319 -0.348 RESID 80 (L): C 174.875 174.875 175.721 -0.846 RESID 80 (L): CA 56.171 56.171 54.943 1.228 RESID 80 (L): CB 42.675 42.675 42.466 0.209 RESID 80 (L): H 8.384 8.384 8.245 0.139 RESID 81 (K): N 126.172 126.172 128.017 -1.845 RESID 81 (K): HA 5.450 5.450 4.619 0.831 RESID 81 (K): C 176.310 176.310 175.249 1.061 RESID 81 (K): CA 54.328 54.328 54.754 -0.426 RESID 81 (K): CB 36.323 36.323 33.702 2.621 RESID 81 (K): H 8.042 8.042 8.421 -0.379 RESID 82 (I): N 119.954 119.954 126.824 -6.870 RESID 82 (I): HA 4.147 4.147 4.266 -0.119 RESID 82 (I): C 176.640 176.640 174.885 1.755 RESID 82 (I): CA 60.991 60.991 60.122 0.869 RESID 82 (I): CB 40.795 40.795 41.294 -0.499 RESID 82 (I): H 8.228 8.228 8.036 0.192 RESID 83 (D): N 130.602 130.602 128.591 2.011 RESID 83 (D): HA 4.362 4.362 4.347 0.015 RESID 83 (D): C 175.085 175.085 176.673 -1.588 RESID 83 (D): CA 55.748 55.748 56.482 -0.734 RESID 83 (D): CB 39.586 39.586 40.480 -0.894 RESID 83 (D): H 9.722 9.722 8.869 0.853 RESID 84 (G): N 101.547 101.547 109.882 -8.335 RESID 84 (G): C 173.949 173.949 172.878 1.071 RESID 84 (G): CA 45.247 45.247 45.017 0.231 RESID 84 (G): H 8.599 8.599 8.441 0.158 RESID 85 (K): N 120.846 120.846 117.718 3.128 RESID 85 (K): HA 4.560 4.560 4.549 0.011 RESID 85 (K): C 175.798 175.798 173.960 1.838 RESID 85 (K): CA 52.898 52.898 55.168 -2.270 RESID 85 (K): CB 32.937 32.937 33.963 -1.026 RESID 85 (K): H 7.578 7.578 8.054 -0.476 RESID 86 (T): N 119.548 119.548 114.847 4.701 RESID 86 (T): HA 4.395 4.395 4.231 0.164 RESID 86 (T): C 174.696 174.696 174.259 0.437 RESID 86 (T): CA 63.603 63.603 62.612 0.991 RESID 86 (T): CB 68.329 68.329 69.342 -1.013 RESID 86 (T): H 8.758 8.758 8.263 0.495 RESID 87 (I): N 132.086 132.086 128.333 3.753 RESID 87 (I): HA 4.528 4.528 4.262 0.266 RESID 87 (I): C 176.269 176.269 174.292 1.977 RESID 87 (I): CA 57.599 57.599 59.504 -1.905 RESID 87 (I): CB 37.170 37.170 39.960 -2.790 RESID 87 (I): H 8.407 8.407 9.055 -0.648 RESID 88 (G): N 114.226 114.226 113.196 1.030 RESID 88 (G): C 172.666 172.666 172.423 0.243 RESID 88 (G): CA 44.208 44.208 43.785 0.423 RESID 88 (G): H 8.022 8.022 8.002 0.021 RESID 89 (V): N 119.262 119.262 119.242 0.020 RESID 89 (V): HA 5.252 5.252 4.344 0.908 RESID 89 (V): C 174.219 174.219 174.288 -0.069 RESID 89 (V): CA 59.917 59.917 60.959 -1.042 RESID 89 (V): CB 34.792 34.792 35.294 -0.502 RESID 89 (V): H 8.459 8.459 8.404 0.055 RESID 90 (D): N 123.464 123.464 123.772 -0.308 RESID 90 (D): HA 4.676 4.676 4.908 -0.232 RESID 90 (D): C 175.613 175.613 174.650 0.963 RESID 90 (D): CA 52.689 52.689 52.943 -0.254 RESID 90 (D): CB 44.565 44.565 44.229 0.336 RESID 90 (D): H 8.387 8.387 8.217 0.170 RESID 91 (F): N 119.869 119.869 119.746 0.123 RESID 91 (F): HA 4.766 4.766 4.518 0.248 RESID 91 (F): C 176.387 176.387 176.367 0.020 RESID 91 (F): CA 59.637 59.637 58.609 1.028 RESID 91 (F): CB 40.614 40.614 40.063 0.550 RESID 91 (F): H 9.207 9.207 8.768 0.439 RESID 92 (A): N 123.936 123.936 123.720 0.216 RESID 92 (A): HA 4.325 4.325 4.183 0.142 RESID 92 (A): C 176.430 176.430 176.929 -0.499 RESID 92 (A): CA 52.064 52.064 52.970 -0.906 RESID 92 (A): CB 19.567 19.567 18.682 0.885 RESID 92 (A): H 8.413 8.413 8.511 -0.098 RESID 93 (K): N 121.004 121.004 122.881 -1.877 RESID 93 (K): HA 4.328 4.328 4.016 0.312 RESID 93 (K): C 176.363 176.363 174.957 1.406 RESID 93 (K): CA 56.167 56.167 56.948 -0.781 RESID 93 (K): CB 33.446 33.446 32.776 0.670 RESID 93 (K): H 8.467 8.467 8.392 0.075 RESID 94 (S): N 117.296 117.296 118.905 -1.609 RESID 94 (S): HA 4.324 4.324 4.678 -0.354 RESID 94 (S): C 173.081 173.081 174.123 -1.042 RESID 94 (S): CA 58.115 58.115 57.983 0.132 RESID 94 (S): CB 63.948 63.948 63.321 0.628 RESID 94 (S): H 8.294 8.294 8.501 -0.207 N HA C CA CB H RESID 10 (D): 4.128 -0.474 0.013 -0.762 -1.149 -0.481 RESID 11 (T): 0.812 0.686 0.918 -0.445 -0.075 0.143 RESID 12 (I): 1.916 0.292 -0.182 -0.357 -0.485 0.376 RESID 13 (I): 2.089 0.505 -0.921 -1.038 0.462 1.173 RESID 14 (L): -1.981 0.623 0.224 -1.657 0.351 0.734 RESID 15 (R): -0.241 0.241 0.375 -0.533 -0.083 1.225 RESID 16 (N): -4.397 -0.126 0.483 0.067 0.404 -0.370 RESID 17 (I): -3.387 -0.459 1.278 0.971 0.419 0.174 RESID 18 (A): -0.231 -0.053 ----- 0.335 -1.118 0.387 RESID 19 (P): ----- 0.223 0.605 1.010 0.556 ----- RESID 20 (H): -4.021 0.242 0.512 -0.567 0.783 0.157 RESID 21 (T): 3.387 -0.294 0.220 2.255 -0.286 -1.177 RESID 22 (V): 0.599 0.282 1.882 -1.471 -0.692 0.378 RESID 23 (V): -1.897 -0.153 -0.033 1.586 0.205 0.138 RESID 24 (D): 0.638 -0.040 -0.336 -0.294 -0.164 0.222 RESID 25 (S): -2.382 0.070 0.063 -0.857 -1.111 -0.228 RESID 26 (I): 0.744 -0.127 -1.711 0.363 0.350 -0.495 RESID 27 (M): 0.257 -0.345 0.267 0.352 -0.327 0.479 RESID 28 (T): 0.404 -0.215 0.015 1.169 0.253 0.634 RESID 29 (A): -1.141 -0.136 0.241 -0.043 0.249 -1.001 RESID 30 (L): -6.208 -0.028 -0.636 0.839 1.041 -0.016 RESID 31 (S): 0.396 0.111 ----- 0.357 1.591 0.409 RESID 32 (P): ----- -0.293 0.112 0.400 -0.968 ----- RESID 33 (Y): -4.424 0.021 -0.570 -1.923 1.139 0.408 RESID 34 (A): 2.233 -0.079 0.166 -0.120 2.008 0.304 RESID 35 (S): 1.042 -0.244 -1.167 -0.244 -0.241 0.019 RESID 36 (L): 1.018 -0.191 -1.701 0.073 1.950 -0.137 RESID 37 (A): 0.943 0.010 0.712 -1.329 0.292 0.026 RESID 38 (V): -3.284 0.225 ----- 0.253 -0.062 -0.153 RESID 39 (N): -0.376 -0.072 0.317 0.172 -0.012 -0.440 RESID 40 (N): 0.115 -0.076 0.145 2.067 -1.028 -0.204 RESID 41 (I): 5.630 0.218 0.160 0.549 -1.426 0.394 RESID 42 (R): 0.754 0.037 0.317 -0.167 -1.586 0.778 RESID 43 (L): 0.152 -0.351 -0.725 0.876 0.708 0.172 RESID 44 (I): -3.806 0.093 1.681 -2.311 -2.608 -1.744 RESID 45 (K): 0.170 0.192 0.873 -1.063 1.129 0.724 RESID 46 (D): -2.756 -0.297 1.674 1.000 -0.542 0.088 RESID 47 (K): 6.313 -0.297 0.646 1.438 -0.208 0.442 RESID 48 (Q): -1.311 0.095 0.925 -0.475 0.446 0.491 RESID 49 (T): -2.655 -0.094 1.064 0.260 1.600 0.161 RESID 50 (Q): -4.374 -0.061 0.465 -0.159 -1.300 -0.052 RESID 51 (Q): 4.416 0.122 1.789 0.637 -0.378 0.318 RESID 52 (N): 1.119 0.171 0.792 0.324 -1.212 0.111 RESID 53 (R): -2.997 0.276 0.821 1.274 1.580 0.183 RESID 54 (G): -1.671 ----- -1.060 -0.006 ----- 0.167 RESID 55 (F): -1.432 0.598 0.746 -0.397 -0.214 0.183 RESID 56 (A): 1.752 0.395 -0.079 -2.042 0.816 0.898 RESID 57 (F): -3.870 0.547 0.730 -1.817 -0.909 0.424 RESID 58 (V): -0.395 0.263 0.003 0.413 -2.071 0.786 RESID 59 (Q): 3.671 0.111 0.320 0.533 -1.844 0.227 RESID 60 (L): 6.118 0.155 -0.384 0.581 -1.703 0.847 RESID 61 (S): -3.316 -0.163 -0.634 0.613 -0.041 0.044 RESID 62 (S): -3.127 0.075 0.349 -0.077 1.725 0.048 RESID 63 (A): 0.700 0.077 0.953 -0.175 -0.695 0.305 RESID 64 (M): 1.923 0.045 1.081 -0.421 0.224 0.126 RESID 65 (D): 0.594 0.038 1.118 -0.560 1.048 -0.739 RESID 66 (A): 1.358 -0.035 -1.376 0.025 0.100 0.214 RESID 67 (S): -1.953 -0.152 0.115 0.814 0.450 0.702 RESID 68 (Q): -2.393 0.017 -0.307 -0.155 -0.179 -0.169 RESID 69 (L): -0.809 0.097 -1.314 -0.032 -1.345 -0.625 RESID 70 (L): 0.108 -0.343 -0.698 1.766 -0.528 0.728 RESID 71 (Q): -3.094 -0.223 1.151 0.524 -0.508 -0.637 RESID 72 (I): -0.016 -0.193 1.422 -0.636 -0.062 -0.949 RESID 73 (L): -1.012 -0.383 1.638 0.045 -0.336 1.040 RESID 74 (Q): -0.329 -0.119 0.526 0.896 -0.599 0.919 RESID 75 (S): -0.777 0.180 -1.088 -1.566 0.664 -0.174 RESID 76 (L): 1.381 -0.308 -1.235 0.934 0.080 -0.455 RESID 77 (H): -0.144 0.026 ----- -4.859 2.636 -0.263 RESID 78 (P): ----- -0.055 ----- 0.813 1.437 ----- RESID 79 (P): ----- 0.060 -0.764 -0.254 0.036 ----- RESID 80 (L): -0.610 -0.348 -0.846 1.228 0.209 0.139 RESID 81 (K): -1.845 0.831 1.061 -0.426 2.621 -0.379 RESID 82 (I): -6.870 -0.119 1.755 0.869 -0.499 0.192 RESID 83 (D): 2.011 0.015 -1.588 -0.734 -0.894 0.853 RESID 84 (G): -8.335 ----- 1.071 0.231 ----- 0.158 RESID 85 (K): 3.128 0.011 1.838 -2.270 -1.026 -0.476 RESID 86 (T): 4.701 0.164 0.437 0.991 -1.013 0.495 RESID 87 (I): 3.753 0.266 1.977 -1.905 -2.790 -0.648 RESID 88 (G): 1.030 ----- 0.243 0.423 ----- 0.021 RESID 89 (V): 0.020 0.908 -0.069 -1.042 -0.502 0.055 RESID 90 (D): -0.308 -0.232 0.963 -0.254 0.336 0.170 RESID 91 (F): 0.123 0.248 0.020 1.028 0.550 0.439 RESID 92 (A): 0.216 0.142 -0.499 -0.906 0.885 -0.098 RESID 93 (K): -1.877 0.312 1.406 -0.781 0.670 0.075 RESID 94 (S): -1.609 -0.354 -1.042 0.132 0.628 -0.207 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 82 Average Difference: 0.276 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 89 Average Difference: -0.047 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 81 Average Difference: -0.242 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 86 Average Difference: 0.074 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 83 Average Difference: 0.042 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 82 Average Difference: -0.113 +/- 0.528 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 120.851 0.420 RESID 9 (M): HA 4.547 4.547 4.369 0.178 RESID 9 (M): C 174.609 174.609 175.058 -0.449 RESID 9 (M): CA 55.517 55.517 56.147 -0.630 RESID 9 (M): CB 31.700 31.700 32.712 -1.012 RESID 9 (M): H 8.419 8.419 7.377 1.042 RESID 10 (D): N 117.304 117.304 120.105 -2.801 RESID 10 (D): HA 4.451 4.451 4.809 -0.358 RESID 10 (D): C 174.682 174.682 174.533 0.149 RESID 10 (D): CA 53.247 53.247 54.102 -0.855 RESID 10 (D): CB 40.774 40.774 41.410 -0.637 RESID 10 (D): H 7.942 7.942 8.468 -0.526 RESID 11 (T): N 114.819 114.819 113.620 1.199 RESID 11 (T): HA 5.468 5.468 4.760 0.708 RESID 11 (T): C 173.587 173.587 172.628 0.959 RESID 11 (T): CA 61.643 61.643 61.619 0.024 RESID 11 (T): CB 71.689 71.689 72.123 -0.434 RESID 11 (T): H 7.761 7.761 7.448 0.313 RESID 12 (I): N 123.626 123.626 120.252 3.374 RESID 12 (I): HA 4.938 4.938 4.883 0.055 RESID 12 (I): C 173.746 173.746 173.524 0.222 RESID 12 (I): CA 59.086 59.086 59.177 -0.091 RESID 12 (I): CB 41.001 41.001 40.738 0.263 RESID 12 (I): H 9.118 9.118 8.660 0.458 RESID 13 (I): N 123.263 123.263 120.990 2.273 RESID 13 (I): HA 5.166 5.166 4.307 0.859 RESID 13 (I): C 172.943 172.943 173.709 -0.766 RESID 13 (I): CA 58.488 58.488 58.871 -0.383 RESID 13 (I): CB 41.991 41.991 41.994 -0.003 RESID 13 (I): H 9.259 9.259 8.374 0.885 RESID 14 (L): N 125.686 125.686 126.855 -1.169 RESID 14 (L): HA 5.174 5.174 4.803 0.371 RESID 14 (L): C 175.794 175.794 175.080 0.714 RESID 14 (L): CA 52.268 52.268 53.204 -0.936 RESID 14 (L): CB 43.162 43.162 42.619 0.543 RESID 14 (L): H 8.827 8.827 7.891 0.936 RESID 15 (R): N 120.289 120.289 122.065 -1.776 RESID 15 (R): HA 5.032 5.032 3.778 1.254 RESID 15 (R): C 175.757 175.757 175.233 0.524 RESID 15 (R): CA 54.728 54.728 54.367 0.360 RESID 15 (R): CB 33.973 33.973 33.898 0.075 RESID 15 (R): H 9.098 9.098 7.745 1.353 RESID 16 (N): N 115.598 115.598 119.377 -3.779 RESID 16 (N): HA 4.328 4.328 4.371 -0.043 RESID 16 (N): C 174.269 174.269 173.390 0.879 RESID 16 (N): CA 54.080 54.080 53.758 0.322 RESID 16 (N): CB 38.181 38.181 37.783 0.398 RESID 16 (N): H 8.272 8.272 8.615 -0.343 RESID 17 (I): N 116.192 116.192 117.048 -0.856 RESID 17 (I): HA 3.771 3.771 4.220 -0.449 RESID 17 (I): C 176.869 176.869 175.398 1.471 RESID 17 (I): CA 59.405 59.405 58.632 0.773 RESID 17 (I): CB 37.678 37.678 38.242 -0.564 RESID 17 (I): H 7.647 7.647 7.162 0.485 RESID 18 (A): N 131.511 131.511 126.541 4.970 RESID 18 (A): HA 4.320 4.320 4.655 -0.335 RESID 18 (A): CA 51.027 51.027 50.199 0.828 RESID 18 (A): CB 17.020 17.020 18.262 -1.242 RESID 18 (A): H 9.199 9.199 8.473 0.726 RESID 19 (P): HA 4.342 4.342 4.475 -0.133 RESID 19 (P): C 176.909 176.909 175.963 0.946 RESID 19 (P): CA 65.557 65.557 63.893 1.664 RESID 19 (P): CB 32.463 32.463 31.843 0.620 RESID 20 (H): N 109.918 109.918 116.239 -6.321 RESID 20 (H): HA 4.777 4.777 4.897 -0.120 RESID 20 (H): C 175.678 175.678 174.800 0.878 RESID 20 (H): CA 55.177 55.177 54.558 0.619 RESID 20 (H): CB 30.529 30.529 29.026 1.503 RESID 20 (H): H 7.984 7.984 8.018 -0.034 RESID 21 (T): N 121.160 121.160 118.168 2.992 RESID 21 (T): HA 4.070 4.070 4.363 -0.293 RESID 21 (T): C 174.076 174.076 173.173 0.903 RESID 21 (T): CA 64.336 64.336 63.380 0.956 RESID 21 (T): CB 69.361 69.361 69.757 -0.396 RESID 21 (T): H 6.827 6.827 7.498 -0.671 RESID 22 (V): N 119.483 119.483 120.814 -1.331 RESID 22 (V): HA 4.720 4.720 4.541 0.179 RESID 22 (V): C 177.937 177.937 176.218 1.719 RESID 22 (V): CA 58.985 58.985 60.400 -1.415 RESID 22 (V): CB 34.028 34.028 34.705 -0.677 RESID 22 (V): H 8.304 8.304 8.151 0.153 RESID 23 (V): N 122.330 122.330 123.464 -1.134 RESID 23 (V): HA 3.476 3.476 3.613 -0.137 RESID 23 (V): C 177.840 177.840 177.522 0.318 RESID 23 (V): CA 67.171 67.171 65.684 1.487 RESID 23 (V): CB 31.654 31.654 31.761 -0.107 RESID 23 (V): H 8.860 8.860 8.724 0.136 RESID 24 (D): N 118.929 118.929 119.047 -0.118 RESID 24 (D): HA 4.324 4.324 4.380 -0.056 RESID 24 (D): C 178.139 178.139 178.441 -0.302 RESID 24 (D): CA 57.508 57.508 57.599 -0.091 RESID 24 (D): CB 40.618 40.618 40.724 -0.106 RESID 24 (D): H 8.798 8.798 8.556 0.242 RESID 25 (S): N 113.808 113.808 116.002 -2.194 RESID 25 (S): HA 4.343 4.343 4.255 0.088 RESID 25 (S): C 177.038 177.038 176.986 0.052 RESID 25 (S): CA 61.002 61.002 61.737 -0.735 RESID 25 (S): CB 62.116 62.116 63.133 -1.018 RESID 25 (S): H 7.522 7.522 7.674 -0.152 RESID 26 (I): N 122.519 122.519 122.004 0.515 RESID 26 (I): HA 3.580 3.580 3.713 -0.133 RESID 26 (I): C 176.635 176.635 178.306 -1.671 RESID 26 (I): CA 65.165 65.165 64.841 0.324 RESID 26 (I): CB 37.504 37.504 37.095 0.409 RESID 26 (I): H 7.360 7.360 7.938 -0.578 RESID 27 (M): N 118.314 118.314 118.549 -0.235 RESID 27 (M): HA 3.923 3.923 4.216 -0.293 RESID 27 (M): C 179.299 179.299 178.363 0.936 RESID 27 (M): CA 58.969 58.969 58.728 0.241 RESID 27 (M): CB 31.962 31.962 32.296 -0.334 RESID 27 (M): H 8.071 8.071 7.595 0.476 RESID 28 (T): N 115.656 115.656 112.987 2.669 RESID 28 (T): HA 3.909 3.909 4.168 -0.259 RESID 28 (T): C 176.593 176.593 176.647 -0.054 RESID 28 (T): CA 66.572 66.572 64.995 1.577 RESID 28 (T): CB 68.691 68.691 68.794 -0.103 RESID 28 (T): H 8.495 8.495 7.616 0.879 RESID 29 (A): N 122.758 122.758 123.805 -1.047 RESID 29 (A): HA 4.206 4.206 4.345 -0.139 RESID 29 (A): C 178.294 178.294 178.080 0.214 RESID 29 (A): CA 54.413 54.413 54.439 -0.026 RESID 29 (A): CB 19.139 19.139 19.157 -0.018 RESID 29 (A): H 7.502 7.502 8.622 -1.120 RESID 30 (L): N 111.753 111.753 118.087 -6.334 RESID 30 (L): HA 4.626 4.626 4.634 -0.008 RESID 30 (L): C 177.647 177.647 178.739 -1.092 RESID 30 (L): CA 55.298 55.298 54.844 0.454 RESID 30 (L): CB 43.136 43.136 42.094 1.042 RESID 30 (L): H 7.632 7.632 7.588 0.044 RESID 31 (S): N 117.879 117.879 117.354 0.525 RESID 31 (S): HA 4.593 4.593 4.521 0.072 RESID 31 (S): CA 62.769 62.769 62.059 0.710 RESID 31 (S): CB 63.014 63.014 61.802 1.212 RESID 31 (S): H 7.959 7.959 7.707 0.252 RESID 32 (P): HA 4.167 4.167 4.401 -0.234 RESID 32 (P): C 176.529 176.529 176.048 0.481 RESID 32 (P): CA 64.668 64.668 63.785 0.883 RESID 32 (P): CB 30.522 30.522 31.728 -1.206 RESID 33 (Y): N 113.088 113.088 117.280 -4.192 RESID 33 (Y): HA 4.619 4.619 4.654 -0.035 RESID 33 (Y): C 174.870 174.870 175.301 -0.431 RESID 33 (Y): CA 56.724 56.724 58.264 -1.540 RESID 33 (Y): CB 40.679 40.679 39.764 0.915 RESID 33 (Y): H 7.763 7.763 7.256 0.507 RESID 34 (A): N 120.153 120.153 118.471 1.682 RESID 34 (A): HA 4.475 4.475 4.559 -0.084 RESID 34 (A): C 174.951 174.951 174.459 0.492 RESID 34 (A): CA 51.497 51.497 52.050 -0.552 RESID 34 (A): CB 22.465 22.465 20.431 2.034 RESID 34 (A): H 7.893 7.893 8.009 -0.116 RESID 35 (S): N 116.020 116.020 115.288 0.732 RESID 35 (S): HA 4.552 4.552 4.886 -0.334 RESID 35 (S): C 173.636 173.636 174.533 -0.897 RESID 35 (S): CA 57.074 57.074 57.481 -0.407 RESID 35 (S): CB 62.425 62.425 63.889 -1.464 RESID 35 (S): H 8.524 8.524 8.476 0.048 RESID 36 (L): N 126.128 126.128 122.861 3.267 RESID 36 (L): HA 4.612 4.612 4.871 -0.259 RESID 36 (L): C 174.412 174.412 176.426 -2.014 RESID 36 (L): CA 53.671 53.671 53.470 0.201 RESID 36 (L): CB 44.941 44.941 43.313 1.628 RESID 36 (L): H 8.087 8.087 8.325 -0.238 RESID 37 (A): N 122.973 122.973 121.625 1.348 RESID 37 (A): HA 4.713 4.713 4.733 -0.020 RESID 37 (A): C 178.657 178.657 177.854 0.803 RESID 37 (A): CA 50.220 50.220 51.181 -0.961 RESID 37 (A): CB 21.462 21.462 21.280 0.182 RESID 37 (A): H 8.295 8.295 8.304 -0.009 RESID 38 (V): N 120.371 120.371 123.683 -3.312 RESID 38 (V): HA 3.790 3.790 3.510 0.280 RESID 38 (V): CA 66.004 66.004 65.660 0.344 RESID 38 (V): CB 31.690 31.690 31.888 -0.198 RESID 38 (V): H 8.650 8.650 8.832 -0.182 RESID 39 (N): N 114.240 114.240 114.690 -0.450 RESID 39 (N): HA 4.614 4.614 4.629 -0.015 RESID 39 (N): C 175.715 175.715 175.255 0.460 RESID 39 (N): CA 54.439 54.439 54.178 0.261 RESID 39 (N): CB 37.464 37.464 38.176 -0.712 RESID 39 (N): H 8.091 8.091 8.456 -0.365 RESID 40 (N): N 116.388 116.388 116.084 0.304 RESID 40 (N): HA 4.864 4.864 4.879 -0.015 RESID 40 (N): C 173.459 173.459 173.822 -0.363 RESID 40 (N): CA 54.519 54.519 52.587 1.932 RESID 40 (N): CB 40.087 40.087 40.703 -0.616 RESID 40 (N): H 8.132 8.132 8.246 -0.114 RESID 41 (I): N 119.763 119.763 114.579 5.184 RESID 41 (I): HA 4.869 4.869 4.692 0.177 RESID 41 (I): C 174.445 174.445 174.635 -0.190 RESID 41 (I): CA 60.182 60.182 59.703 0.479 RESID 41 (I): CB 39.408 39.408 40.624 -1.216 RESID 41 (I): H 7.685 7.685 7.254 0.431 RESID 42 (R): N 126.605 126.605 125.756 0.849 RESID 42 (R): HA 4.734 4.734 4.708 0.026 RESID 42 (R): C 174.592 174.592 174.239 0.353 RESID 42 (R): CA 54.692 54.692 54.941 -0.249 RESID 42 (R): CB 32.280 32.280 33.807 -1.527 RESID 42 (R): H 9.212 9.212 8.527 0.685 RESID 43 (L): N 127.710 127.710 127.704 0.006 RESID 43 (L): HA 4.319 4.319 4.714 -0.395 RESID 43 (L): C 175.289 175.289 175.900 -0.611 RESID 43 (L): CA 54.011 54.011 53.161 0.850 RESID 43 (L): CB 43.209 43.209 42.455 0.754 RESID 43 (L): H 8.903 8.903 8.728 0.175 RESID 44 (I): N 124.488 124.488 128.067 -3.579 RESID 44 (I): HA 4.099 4.099 4.016 0.083 RESID 44 (I): C 176.243 176.243 174.764 1.479 RESID 44 (I): CA 59.798 59.798 61.866 -2.068 RESID 44 (I): CB 35.484 35.484 38.170 -2.686 RESID 44 (I): H 6.868 6.868 8.596 -1.728 RESID 45 (K): N 129.531 129.531 129.296 0.235 RESID 45 (K): HA 4.709 4.709 4.427 0.282 RESID 45 (K): C 176.145 176.145 175.485 0.660 RESID 45 (K): CA 54.578 54.578 55.982 -1.404 RESID 45 (K): CB 35.087 35.087 34.057 1.030 RESID 45 (K): H 9.033 9.033 8.165 0.869 RESID 46 (D): N 123.192 123.192 123.200 -0.008 RESID 46 (D): HA 4.526 4.526 4.826 -0.300 RESID 46 (D): C 177.108 177.108 175.869 1.239 RESID 46 (D): CA 53.859 53.859 53.375 0.484 RESID 46 (D): CB 42.891 42.891 43.750 -0.859 RESID 46 (D): H 8.645 8.645 8.127 0.518 RESID 47 (K): N 126.940 126.940 120.975 5.965 RESID 47 (K): HA 3.983 3.983 4.385 -0.402 RESID 47 (K): C 177.408 177.408 177.311 0.097 RESID 47 (K): CA 58.805 58.805 57.508 1.297 RESID 47 (K): CB 32.396 32.396 32.489 -0.093 RESID 47 (K): H 8.915 8.915 8.626 0.289 RESID 48 (Q): N 116.852 116.852 118.863 -2.011 RESID 48 (Q): HA 4.316 4.316 4.149 0.167 RESID 48 (Q): C 177.822 177.822 177.096 0.726 RESID 48 (Q): CA 57.946 57.946 58.548 -0.602 RESID 48 (Q): CB 29.352 29.352 29.347 0.005 RESID 48 (Q): H 8.615 8.615 8.095 0.520 RESID 49 (T): N 108.192 108.192 111.160 -2.968 RESID 49 (T): HA 4.337 4.337 4.467 -0.130 RESID 49 (T): C 175.848 175.848 173.399 2.449 RESID 49 (T): CA 61.996 61.996 60.787 1.209 RESID 49 (T): CB 70.662 70.662 68.909 1.753 RESID 49 (T): H 8.148 8.148 8.063 0.085 RESID 50 (Q): N 114.467 114.467 118.637 -4.170 RESID 50 (Q): HA 3.898 3.898 4.098 -0.200 RESID 50 (Q): C 174.618 174.618 174.346 0.272 RESID 50 (Q): CA 57.397 57.397 57.292 0.105 RESID 50 (Q): CB 26.124 26.124 27.377 -1.253 RESID 50 (Q): H 8.256 8.256 8.197 0.059 RESID 51 (Q): N 116.721 116.721 113.278 3.443 RESID 51 (Q): HA 4.519 4.519 4.448 0.071 RESID 51 (Q): C 175.799 175.799 175.456 0.343 RESID 51 (Q): CA 54.428 54.428 53.658 0.770 RESID 51 (Q): CB 30.296 30.296 33.536 -3.240 RESID 51 (Q): H 7.769 7.769 7.516 0.253 RESID 52 (N): N 119.547 119.547 119.268 0.279 RESID 52 (N): HA 4.708 4.708 4.725 -0.017 RESID 52 (N): C 176.894 176.894 175.453 1.441 RESID 52 (N): CA 53.998 53.998 53.910 0.088 RESID 52 (N): CB 37.331 37.331 38.820 -1.489 RESID 52 (N): H 8.830 8.830 8.846 -0.016 RESID 53 (R): N 121.726 121.726 123.822 -2.096 RESID 53 (R): HA 4.203 4.203 4.378 -0.175 RESID 53 (R): C 176.564 176.564 176.654 -0.090 RESID 53 (R): CA 57.098 57.098 56.196 0.902 RESID 53 (R): CB 30.886 30.886 29.713 1.173 RESID 53 (R): H 8.420 8.420 8.580 -0.160 RESID 54 (G): N 104.268 104.268 106.168 -1.900 RESID 54 (G): C 172.016 172.016 173.569 -1.553 RESID 54 (G): CA 44.902 44.902 45.087 -0.185 RESID 54 (G): H 8.700 8.700 7.649 1.051 RESID 55 (F): N 114.641 114.641 117.698 -3.057 RESID 55 (F): HA 5.969 5.969 4.979 0.990 RESID 55 (F): C 174.358 174.358 173.225 1.133 RESID 55 (F): CA 53.939 53.939 57.639 -3.700 RESID 55 (F): CB 42.087 42.087 43.545 -1.458 RESID 55 (F): H 6.721 6.721 7.794 -1.073 RESID 56 (A): N 122.120 122.120 121.624 0.496 RESID 56 (A): HA 5.095 5.095 4.758 0.337 RESID 56 (A): C 174.558 174.558 174.570 -0.012 RESID 56 (A): CA 49.927 49.927 51.811 -1.884 RESID 56 (A): CB 22.945 22.945 22.449 0.496 RESID 56 (A): H 8.979 8.979 8.182 0.797 RESID 57 (F): N 118.763 118.763 120.130 -1.367 RESID 57 (F): HA 5.511 5.511 4.967 0.544 RESID 57 (F): C 175.516 175.516 174.309 1.207 RESID 57 (F): CA 56.253 56.253 57.541 -1.288 RESID 57 (F): CB 41.611 41.611 43.427 -1.816 RESID 57 (F): H 8.778 8.778 8.168 0.610 RESID 58 (V): N 123.023 123.023 121.488 1.535 RESID 58 (V): HA 4.781 4.781 4.590 0.191 RESID 58 (V): C 173.444 173.444 173.614 -0.170 RESID 58 (V): CA 61.179 61.179 60.497 0.682 RESID 58 (V): CB 33.526 33.526 34.904 -1.378 RESID 58 (V): H 9.312 9.312 8.447 0.865 RESID 59 (Q): N 129.498 129.498 123.102 6.396 RESID 59 (Q): HA 4.888 4.888 4.735 0.153 RESID 59 (Q): C 174.677 174.677 173.964 0.713 RESID 59 (Q): CA 55.204 55.204 54.386 0.817 RESID 59 (Q): CB 30.326 30.326 32.489 -2.163 RESID 59 (Q): H 8.907 8.907 8.116 0.791 RESID 60 (L): N 127.718 127.718 123.359 4.359 RESID 60 (L): HA 4.862 4.862 4.717 0.145 RESID 60 (L): C 177.248 177.248 177.643 -0.395 RESID 60 (L): CA 53.243 53.243 52.708 0.535 RESID 60 (L): CB 41.995 41.995 44.114 -2.119 RESID 60 (L): H 8.774 8.774 8.001 0.773 RESID 61 (S): N 112.701 112.701 115.988 -3.287 RESID 61 (S): HA 4.192 4.192 4.230 -0.038 RESID 61 (S): C 173.839 173.839 174.806 -0.967 RESID 61 (S): CA 60.890 60.890 60.694 0.196 RESID 61 (S): CB 63.642 63.642 63.899 -0.257 RESID 61 (S): H 8.792 8.792 8.968 -0.176 RESID 62 (S): N 110.256 110.256 114.751 -4.495 RESID 62 (S): HA 4.770 4.770 4.850 -0.080 RESID 62 (S): C 174.043 174.043 173.868 0.175 RESID 62 (S): CA 56.839 56.839 56.816 0.023 RESID 62 (S): CB 66.356 66.356 66.455 -0.099 RESID 62 (S): H 7.550 7.550 7.729 -0.179 RESID 63 (A): N 125.064 125.064 123.647 1.417 RESID 63 (A): HA 4.384 4.384 4.326 0.058 RESID 63 (A): C 180.168 180.168 179.239 0.929 RESID 63 (A): CA 54.544 54.544 54.664 -0.121 RESID 63 (A): CB 18.284 18.284 18.747 -0.463 RESID 63 (A): H 9.151 9.151 8.683 0.468 RESID 64 (M): N 119.416 119.416 117.150 2.266 RESID 64 (M): HA 4.270 4.270 4.273 -0.003 RESID 64 (M): C 178.312 178.312 177.162 1.150 RESID 64 (M): CA 58.653 58.653 58.571 0.082 RESID 64 (M): CB 32.010 32.010 31.841 0.169 RESID 64 (M): H 8.423 8.423 8.153 0.270 RESID 65 (D): N 120.309 120.309 119.479 0.830 RESID 65 (D): HA 4.415 4.415 4.342 0.073 RESID 65 (D): C 179.109 179.109 177.942 1.167 RESID 65 (D): CA 57.239 57.239 58.151 -0.912 RESID 65 (D): CB 40.947 40.947 40.252 0.695 RESID 65 (D): H 7.984 7.984 8.677 -0.693 RESID 66 (A): N 122.883 122.883 121.547 1.336 RESID 66 (A): HA 4.027 4.027 4.058 -0.031 RESID 66 (A): C 178.172 178.172 179.676 -1.504 RESID 66 (A): CA 55.789 55.789 55.679 0.110 RESID 66 (A): CB 18.267 18.267 18.218 0.049 RESID 66 (A): H 8.023 8.023 8.005 0.018 RESID 67 (S): N 112.975 112.975 114.572 -1.597 RESID 67 (S): HA 4.228 4.228 4.324 -0.096 RESID 67 (S): C 177.181 177.181 177.007 0.174 RESID 67 (S): CA 62.615 62.615 61.737 0.878 RESID 67 (S): CB 62.644 62.644 62.143 0.501 RESID 67 (S): H 8.562 8.562 7.966 0.596 RESID 68 (Q): N 120.520 120.520 122.114 -1.594 RESID 68 (Q): HA 4.093 4.093 4.060 0.033 RESID 68 (Q): C 178.197 178.197 178.380 -0.183 RESID 68 (Q): CA 58.937 58.937 59.128 -0.191 RESID 68 (Q): CB 28.564 28.564 28.833 -0.269 RESID 68 (Q): H 8.175 8.175 8.211 -0.036 RESID 69 (L): N 119.631 119.631 120.530 -0.899 RESID 69 (L): HA 4.194 4.194 4.053 0.141 RESID 69 (L): C 177.898 177.898 179.213 -1.315 RESID 69 (L): CA 57.533 57.533 57.606 -0.073 RESID 69 (L): CB 40.602 40.602 41.942 -1.340 RESID 69 (L): H 7.924 7.924 8.626 -0.702 RESID 70 (L): N 119.649 119.649 119.623 0.026 RESID 70 (L): HA 3.562 3.562 3.858 -0.296 RESID 70 (L): C 177.977 177.977 178.522 -0.545 RESID 70 (L): CA 59.204 59.204 57.895 1.309 RESID 70 (L): CB 41.189 41.189 41.804 -0.615 RESID 70 (L): H 8.405 8.405 7.753 0.652 RESID 71 (Q): N 116.221 116.221 118.940 -2.719 RESID 71 (Q): HA 3.938 3.938 4.124 -0.186 RESID 71 (Q): C 179.411 179.411 178.556 0.855 RESID 71 (Q): CA 59.029 59.029 58.391 0.638 RESID 71 (Q): CB 28.425 28.425 28.881 -0.456 RESID 71 (Q): H 7.768 7.768 8.082 -0.314 RESID 72 (I): N 120.460 120.460 120.384 0.076 RESID 72 (I): HA 3.605 3.605 3.764 -0.159 RESID 72 (I): C 179.379 179.379 177.570 1.809 RESID 72 (I): CA 64.659 64.659 65.353 -0.694 RESID 72 (I): CB 38.253 38.253 38.338 -0.085 RESID 72 (I): H 7.813 7.813 8.634 -0.821 RESID 73 (L): N 117.930 117.930 118.518 -0.588 RESID 73 (L): HA 3.796 3.796 4.049 -0.253 RESID 73 (L): C 179.986 179.986 178.823 1.163 RESID 73 (L): CA 57.497 57.497 57.536 -0.039 RESID 73 (L): CB 41.805 41.805 42.184 -0.379 RESID 73 (L): H 8.559 8.559 7.492 1.067 RESID 74 (Q): N 115.826 115.826 116.540 -0.714 RESID 74 (Q): HA 4.078 4.078 4.112 -0.034 RESID 74 (Q): C 177.298 177.298 176.789 0.509 RESID 74 (Q): CA 58.250 58.250 57.419 0.831 RESID 74 (Q): CB 28.302 28.302 28.588 -0.286 RESID 74 (Q): H 8.532 8.532 7.634 0.898 RESID 75 (S): N 113.277 113.277 113.563 -0.286 RESID 75 (S): HA 4.507 4.507 4.231 0.276 RESID 75 (S): C 173.692 173.692 175.032 -1.340 RESID 75 (S): CA 58.407 58.407 59.235 -0.828 RESID 75 (S): CB 64.275 64.275 63.573 0.702 RESID 75 (S): H 7.440 7.440 7.516 -0.076 RESID 76 (L): N 123.030 123.030 121.718 1.312 RESID 76 (L): HA 3.987 3.987 4.218 -0.231 RESID 76 (L): C 176.401 176.401 177.416 -1.015 RESID 76 (L): CA 56.010 56.010 55.116 0.894 RESID 76 (L): CB 42.701 42.701 42.559 0.142 RESID 76 (L): H 6.786 6.786 7.131 -0.345 RESID 77 (H): N 120.900 120.900 120.533 0.367 RESID 77 (H): HA 4.493 4.493 4.392 0.101 RESID 77 (H): CA 53.740 53.740 58.847 -5.107 RESID 77 (H): CB 31.580 31.580 29.033 2.547 RESID 77 (H): H 8.357 8.357 8.564 -0.207 RESID 78 (P): HA 4.627 4.627 4.658 -0.031 RESID 78 (P): CA 62.448 62.448 61.436 1.012 RESID 78 (P): CB 32.844 32.844 31.397 1.447 RESID 79 (P): HA 4.231 4.231 4.319 -0.088 RESID 79 (P): C 175.799 175.799 176.501 -0.702 RESID 79 (P): CA 62.624 62.624 61.919 0.705 RESID 79 (P): CB 32.593 32.593 32.883 -0.290 RESID 80 (L): N 121.651 121.651 121.901 -0.250 RESID 80 (L): HA 3.971 3.971 4.159 -0.188 RESID 80 (L): C 174.875 174.875 175.733 -0.858 RESID 80 (L): CA 56.171 56.171 55.365 0.806 RESID 80 (L): CB 42.675 42.675 42.207 0.468 RESID 80 (L): H 8.384 8.384 8.286 0.098 RESID 81 (K): N 126.172 126.172 128.121 -1.949 RESID 81 (K): HA 5.450 5.450 4.567 0.883 RESID 81 (K): C 176.310 176.310 175.377 0.933 RESID 81 (K): CA 54.328 54.328 54.744 -0.416 RESID 81 (K): CB 36.323 36.323 33.216 3.107 RESID 81 (K): H 8.042 8.042 8.222 -0.180 RESID 82 (I): N 119.954 119.954 126.904 -6.950 RESID 82 (I): HA 4.147 4.147 4.239 -0.092 RESID 82 (I): C 176.640 176.640 174.830 1.810 RESID 82 (I): CA 60.991 60.991 60.049 0.942 RESID 82 (I): CB 40.795 40.795 41.345 -0.550 RESID 82 (I): H 8.228 8.228 8.014 0.214 RESID 83 (D): N 130.602 130.602 128.650 1.952 RESID 83 (D): HA 4.362 4.362 4.326 0.036 RESID 83 (D): C 175.085 175.085 176.511 -1.426 RESID 83 (D): CA 55.748 55.748 56.707 -0.959 RESID 83 (D): CB 39.586 39.586 40.453 -0.868 RESID 83 (D): H 9.722 9.722 8.819 0.903 RESID 84 (G): N 101.547 101.547 109.449 -7.902 RESID 84 (G): C 173.949 173.949 172.852 1.097 RESID 84 (G): CA 45.247 45.247 45.004 0.243 RESID 84 (G): H 8.599 8.599 8.411 0.188 RESID 85 (K): N 120.846 120.846 117.302 3.544 RESID 85 (K): HA 4.560 4.560 4.515 0.045 RESID 85 (K): C 175.798 175.798 173.947 1.851 RESID 85 (K): CA 52.898 52.898 55.231 -2.333 RESID 85 (K): CB 32.937 32.937 33.483 -0.547 RESID 85 (K): H 7.578 7.578 8.123 -0.545 RESID 86 (T): N 119.548 119.548 114.867 4.681 RESID 86 (T): HA 4.395 4.395 4.240 0.155 RESID 86 (T): C 174.696 174.696 174.300 0.396 RESID 86 (T): CA 63.603 63.603 62.535 1.068 RESID 86 (T): CB 68.329 68.329 69.203 -0.873 RESID 86 (T): H 8.758 8.758 8.258 0.500 RESID 87 (I): N 132.086 132.086 127.074 5.012 RESID 87 (I): HA 4.528 4.528 4.188 0.340 RESID 87 (I): C 176.269 176.269 174.001 2.268 RESID 87 (I): CA 57.599 57.599 59.373 -1.774 RESID 87 (I): CB 37.170 37.170 40.517 -3.346 RESID 87 (I): H 8.407 8.407 9.004 -0.597 RESID 88 (G): N 114.226 114.226 111.666 2.560 RESID 88 (G): C 172.666 172.666 172.294 0.372 RESID 88 (G): CA 44.208 44.208 43.287 0.921 RESID 88 (G): H 8.022 8.022 7.818 0.204 RESID 89 (V): N 119.262 119.262 119.920 -0.658 RESID 89 (V): HA 5.252 5.252 4.766 0.486 RESID 89 (V): C 174.219 174.219 174.255 -0.036 RESID 89 (V): CA 59.917 59.917 60.099 -0.182 RESID 89 (V): CB 34.792 34.792 34.409 0.383 RESID 89 (V): H 8.459 8.459 8.100 0.359 RESID 90 (D): N 123.464 123.464 123.047 0.417 RESID 90 (D): HA 4.676 4.676 4.710 -0.034 RESID 90 (D): C 175.613 175.613 174.730 0.883 RESID 90 (D): CA 52.689 52.689 52.484 0.205 RESID 90 (D): CB 44.565 44.565 43.952 0.613 RESID 90 (D): H 8.387 8.387 8.331 0.056 RESID 91 (F): N 119.869 119.869 119.086 0.783 RESID 91 (F): HA 4.766 4.766 4.463 0.303 RESID 91 (F): C 176.387 176.387 176.677 -0.290 RESID 91 (F): CA 59.637 59.637 58.977 0.660 RESID 91 (F): CB 40.614 40.614 40.123 0.491 RESID 91 (F): H 9.207 9.207 8.557 0.650 RESID 92 (A): N 123.936 123.936 122.961 0.975 RESID 92 (A): HA 4.325 4.325 4.523 -0.198 RESID 92 (A): C 176.430 176.430 176.425 0.005 RESID 92 (A): CA 52.064 52.064 52.046 0.018 RESID 92 (A): CB 19.567 19.567 19.092 0.475 RESID 92 (A): H 8.413 8.413 8.598 -0.185 RESID 93 (K): N 121.004 121.004 123.619 -2.615 RESID 93 (K): HA 4.328 4.328 4.392 -0.064 RESID 93 (K): C 176.363 176.363 176.117 0.246 RESID 93 (K): CA 56.167 56.167 56.159 0.008 RESID 93 (K): CB 33.446 33.446 33.031 0.415 RESID 93 (K): H 8.467 8.467 8.748 -0.281 RESID 94 (S): N 117.296 117.296 115.162 2.134 RESID 94 (S): HA 4.324 4.324 4.379 -0.055 RESID 94 (S): C 173.081 173.081 173.635 -0.554 RESID 94 (S): CA 58.115 58.115 58.104 0.011 RESID 94 (S): CB 63.948 63.948 63.113 0.835 RESID 94 (S): H 8.294 8.294 8.370 -0.076 N HA C CA CB H RESID 10 (D): -2.801 -0.358 0.149 -0.855 -0.637 -0.526 RESID 11 (T): 1.199 0.708 0.959 0.024 -0.434 0.313 RESID 12 (I): 3.374 0.055 0.222 -0.091 0.263 0.458 RESID 13 (I): 2.273 0.859 -0.766 -0.383 -0.003 0.885 RESID 14 (L): -1.169 0.371 0.714 -0.936 0.543 0.936 RESID 15 (R): -1.776 1.254 0.524 0.360 0.075 1.353 RESID 16 (N): -3.779 -0.043 0.879 0.322 0.398 -0.343 RESID 17 (I): -0.856 -0.449 1.471 0.773 -0.564 0.485 RESID 18 (A): 4.970 -0.335 ----- 0.828 -1.242 0.726 RESID 19 (P): ----- -0.133 0.946 1.664 0.620 ----- RESID 20 (H): -6.321 -0.120 0.878 0.619 1.503 -0.034 RESID 21 (T): 2.992 -0.293 0.903 0.956 -0.396 -0.671 RESID 22 (V): -1.331 0.179 1.719 -1.415 -0.677 0.153 RESID 23 (V): -1.134 -0.137 0.318 1.487 -0.107 0.136 RESID 24 (D): -0.118 -0.056 -0.302 -0.091 -0.106 0.242 RESID 25 (S): -2.194 0.088 0.052 -0.735 -1.018 -0.152 RESID 26 (I): 0.515 -0.133 -1.671 0.324 0.409 -0.578 RESID 27 (M): -0.235 -0.293 0.936 0.241 -0.334 0.476 RESID 28 (T): 2.669 -0.259 -0.054 1.577 -0.103 0.879 RESID 29 (A): -1.047 -0.139 0.214 -0.026 -0.018 -1.120 RESID 30 (L): -6.334 -0.008 -1.092 0.454 1.042 0.044 RESID 31 (S): 0.525 0.072 ----- 0.710 1.212 0.252 RESID 32 (P): ----- -0.234 0.481 0.883 -1.206 ----- RESID 33 (Y): -4.192 -0.035 -0.431 -1.540 0.915 0.507 RESID 34 (A): 1.682 -0.084 0.492 -0.552 2.034 -0.116 RESID 35 (S): 0.732 -0.334 -0.897 -0.407 -1.464 0.048 RESID 36 (L): 3.267 -0.259 -2.014 0.201 1.628 -0.238 RESID 37 (A): 1.348 -0.020 0.803 -0.961 0.182 -0.009 RESID 38 (V): -3.312 0.280 ----- 0.344 -0.198 -0.182 RESID 39 (N): -0.450 -0.015 0.460 0.261 -0.712 -0.365 RESID 40 (N): 0.304 -0.015 -0.363 1.932 -0.616 -0.114 RESID 41 (I): 5.184 0.177 -0.190 0.479 -1.216 0.431 RESID 42 (R): 0.849 0.026 0.353 -0.249 -1.527 0.685 RESID 43 (L): 0.006 -0.395 -0.611 0.850 0.754 0.175 RESID 44 (I): -3.579 0.083 1.479 -2.068 -2.686 -1.728 RESID 45 (K): 0.235 0.282 0.660 -1.404 1.030 0.869 RESID 46 (D): -0.008 -0.300 1.239 0.484 -0.859 0.518 RESID 47 (K): 5.965 -0.402 0.097 1.297 -0.093 0.289 RESID 48 (Q): -2.011 0.167 0.726 -0.602 0.005 0.520 RESID 49 (T): -2.968 -0.130 2.449 1.209 1.753 0.085 RESID 50 (Q): -4.170 -0.200 0.272 0.105 -1.253 0.059 RESID 51 (Q): 3.443 0.071 0.343 0.770 -3.240 0.253 RESID 52 (N): 0.279 -0.017 1.441 0.088 -1.489 -0.016 RESID 53 (R): -2.096 -0.175 -0.090 0.902 1.173 -0.160 RESID 54 (G): -1.900 ----- -1.553 -0.185 ----- 1.051 RESID 55 (F): -3.057 0.990 1.133 -3.700 -1.458 -1.073 RESID 56 (A): 0.496 0.337 -0.012 -1.884 0.496 0.797 RESID 57 (F): -1.367 0.544 1.207 -1.288 -1.816 0.610 RESID 58 (V): 1.535 0.191 -0.170 0.682 -1.378 0.865 RESID 59 (Q): 6.396 0.153 0.713 0.817 -2.163 0.791 RESID 60 (L): 4.359 0.145 -0.395 0.535 -2.119 0.773 RESID 61 (S): -3.287 -0.038 -0.967 0.196 -0.257 -0.176 RESID 62 (S): -4.495 -0.080 0.175 0.023 -0.099 -0.179 RESID 63 (A): 1.417 0.058 0.929 -0.121 -0.463 0.468 RESID 64 (M): 2.266 -0.003 1.150 0.082 0.169 0.270 RESID 65 (D): 0.830 0.073 1.167 -0.912 0.695 -0.693 RESID 66 (A): 1.336 -0.031 -1.504 0.110 0.049 0.018 RESID 67 (S): -1.597 -0.096 0.174 0.878 0.501 0.596 RESID 68 (Q): -1.594 0.033 -0.183 -0.191 -0.269 -0.036 RESID 69 (L): -0.899 0.141 -1.315 -0.073 -1.340 -0.702 RESID 70 (L): 0.026 -0.296 -0.545 1.309 -0.615 0.652 RESID 71 (Q): -2.719 -0.186 0.855 0.638 -0.456 -0.314 RESID 72 (I): 0.076 -0.159 1.809 -0.694 -0.085 -0.821 RESID 73 (L): -0.588 -0.253 1.163 -0.039 -0.379 1.067 RESID 74 (Q): -0.714 -0.034 0.509 0.831 -0.286 0.898 RESID 75 (S): -0.286 0.276 -1.340 -0.828 0.702 -0.076 RESID 76 (L): 1.312 -0.231 -1.015 0.894 0.142 -0.345 RESID 77 (H): 0.367 0.101 ----- -5.107 2.547 -0.207 RESID 78 (P): ----- -0.031 ----- 1.012 1.447 ----- RESID 79 (P): ----- -0.088 -0.702 0.705 -0.290 ----- RESID 80 (L): -0.250 -0.188 -0.858 0.806 0.468 0.098 RESID 81 (K): -1.949 0.883 0.933 -0.416 3.107 -0.180 RESID 82 (I): -6.950 -0.092 1.810 0.942 -0.550 0.214 RESID 83 (D): 1.952 0.036 -1.426 -0.959 -0.868 0.903 RESID 84 (G): -7.902 ----- 1.097 0.243 ----- 0.188 RESID 85 (K): 3.544 0.045 1.851 -2.333 -0.547 -0.545 RESID 86 (T): 4.681 0.155 0.396 1.068 -0.873 0.500 RESID 87 (I): 5.012 0.340 2.268 -1.774 -3.346 -0.597 RESID 88 (G): 2.560 ----- 0.372 0.921 ----- 0.204 RESID 89 (V): -0.658 0.486 -0.036 -0.182 0.383 0.359 RESID 90 (D): 0.417 -0.034 0.883 0.205 0.613 0.056 RESID 91 (F): 0.783 0.303 -0.290 0.660 0.491 0.650 RESID 92 (A): 0.975 -0.198 0.005 0.018 0.475 -0.185 RESID 93 (K): -2.615 -0.064 0.246 0.008 0.415 -0.281 RESID 94 (S): 2.134 -0.055 -0.554 0.011 0.835 -0.076 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 82 Average Difference: 0.122 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 89 Average Difference: -0.034 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 81 Average Difference: -0.262 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 86 Average Difference: -0.001 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 83 Average Difference: 0.166 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 82 Average Difference: -0.146 +/- 0.566 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 119.362 1.909 RESID 9 (M): HA 4.547 4.547 4.310 0.237 RESID 9 (M): C 174.609 174.609 174.208 0.401 RESID 9 (M): CA 55.517 55.517 54.845 0.672 RESID 9 (M): CB 31.700 31.700 32.938 -1.238 RESID 9 (M): H 8.419 8.419 6.914 1.505 RESID 10 (D): N 117.304 117.304 120.187 -2.883 RESID 10 (D): HA 4.451 4.451 4.727 -0.276 RESID 10 (D): C 174.682 174.682 174.515 0.167 RESID 10 (D): CA 53.247 53.247 53.811 -0.564 RESID 10 (D): CB 40.774 40.774 41.454 -0.680 RESID 10 (D): H 7.942 7.942 8.499 -0.557 RESID 11 (T): N 114.819 114.819 114.396 0.423 RESID 11 (T): HA 5.468 5.468 4.637 0.831 RESID 11 (T): C 173.587 173.587 172.565 1.022 RESID 11 (T): CA 61.643 61.643 62.203 -0.560 RESID 11 (T): CB 71.689 71.689 72.172 -0.483 RESID 11 (T): H 7.761 7.761 7.547 0.214 RESID 12 (I): N 123.626 123.626 123.472 0.154 RESID 12 (I): HA 4.938 4.938 4.508 0.430 RESID 12 (I): C 173.746 173.746 173.934 -0.188 RESID 12 (I): CA 59.086 59.086 58.498 0.588 RESID 12 (I): CB 41.001 41.001 40.304 0.697 RESID 12 (I): H 9.118 9.118 8.777 0.341 RESID 13 (I): N 123.263 123.263 122.378 0.885 RESID 13 (I): HA 5.166 5.166 4.431 0.735 RESID 13 (I): C 172.943 172.943 173.934 -0.991 RESID 13 (I): CA 58.488 58.488 59.550 -1.062 RESID 13 (I): CB 41.991 41.991 41.188 0.803 RESID 13 (I): H 9.259 9.259 8.389 0.870 RESID 14 (L): N 125.686 125.686 128.214 -2.528 RESID 14 (L): HA 5.174 5.174 4.423 0.751 RESID 14 (L): C 175.794 175.794 175.719 0.075 RESID 14 (L): CA 52.268 52.268 54.420 -2.152 RESID 14 (L): CB 43.162 43.162 42.445 0.717 RESID 14 (L): H 8.827 8.827 8.066 0.761 RESID 15 (R): N 120.289 120.289 121.561 -1.272 RESID 15 (R): HA 5.032 5.032 4.698 0.334 RESID 15 (R): C 175.757 175.757 175.261 0.496 RESID 15 (R): CA 54.728 54.728 55.164 -0.436 RESID 15 (R): CB 33.973 33.973 33.998 -0.025 RESID 15 (R): H 9.098 9.098 7.891 1.207 RESID 16 (N): N 115.598 115.598 119.953 -4.355 RESID 16 (N): HA 4.328 4.328 4.316 0.012 RESID 16 (N): C 174.269 174.269 173.262 1.007 RESID 16 (N): CA 54.080 54.080 53.694 0.386 RESID 16 (N): CB 38.181 38.181 37.817 0.364 RESID 16 (N): H 8.272 8.272 8.599 -0.327 RESID 17 (I): N 116.192 116.192 118.959 -2.767 RESID 17 (I): HA 3.771 3.771 4.204 -0.433 RESID 17 (I): C 176.869 176.869 175.774 1.095 RESID 17 (I): CA 59.405 59.405 58.749 0.656 RESID 17 (I): CB 37.678 37.678 37.770 -0.092 RESID 17 (I): H 7.647 7.647 7.018 0.629 RESID 18 (A): N 131.511 131.511 130.464 1.047 RESID 18 (A): HA 4.320 4.320 4.469 -0.149 RESID 18 (A): CA 51.027 51.027 50.664 0.363 RESID 18 (A): CB 17.020 17.020 18.030 -1.010 RESID 18 (A): H 9.199 9.199 8.594 0.605 RESID 19 (P): HA 4.342 4.342 4.401 -0.059 RESID 19 (P): C 176.909 176.909 175.880 1.029 RESID 19 (P): CA 65.557 65.557 63.916 1.641 RESID 19 (P): CB 32.463 32.463 31.735 0.728 RESID 20 (H): N 109.918 109.918 116.892 -6.974 RESID 20 (H): HA 4.777 4.777 4.799 -0.022 RESID 20 (H): C 175.678 175.678 174.465 1.213 RESID 20 (H): CA 55.177 55.177 54.554 0.623 RESID 20 (H): CB 30.529 30.529 29.027 1.502 RESID 20 (H): H 7.984 7.984 7.998 -0.014 RESID 21 (T): N 121.160 121.160 117.707 3.453 RESID 21 (T): HA 4.070 4.070 4.350 -0.280 RESID 21 (T): C 174.076 174.076 173.831 0.245 RESID 21 (T): CA 64.336 64.336 62.963 1.373 RESID 21 (T): CB 69.361 69.361 69.510 -0.149 RESID 21 (T): H 6.827 6.827 7.436 -0.609 RESID 22 (V): N 119.483 119.483 122.260 -2.777 RESID 22 (V): HA 4.720 4.720 4.465 0.255 RESID 22 (V): C 177.937 177.937 176.260 1.677 RESID 22 (V): CA 58.985 58.985 60.281 -1.296 RESID 22 (V): CB 34.028 34.028 35.343 -1.315 RESID 22 (V): H 8.304 8.304 8.129 0.175 RESID 23 (V): N 122.330 122.330 123.143 -0.813 RESID 23 (V): HA 3.476 3.476 3.624 -0.148 RESID 23 (V): C 177.840 177.840 177.562 0.278 RESID 23 (V): CA 67.171 67.171 65.090 2.081 RESID 23 (V): CB 31.654 31.654 31.141 0.513 RESID 23 (V): H 8.860 8.860 8.741 0.119 RESID 24 (D): N 118.929 118.929 119.877 -0.948 RESID 24 (D): HA 4.324 4.324 4.347 -0.023 RESID 24 (D): C 178.139 178.139 178.517 -0.378 RESID 24 (D): CA 57.508 57.508 57.893 -0.385 RESID 24 (D): CB 40.618 40.618 41.004 -0.386 RESID 24 (D): H 8.798 8.798 8.610 0.188 RESID 25 (S): N 113.808 113.808 116.278 -2.470 RESID 25 (S): HA 4.343 4.343 4.167 0.176 RESID 25 (S): C 177.038 177.038 176.882 0.156 RESID 25 (S): CA 61.002 61.002 61.599 -0.597 RESID 25 (S): CB 62.116 62.116 63.118 -1.002 RESID 25 (S): H 7.522 7.522 7.549 -0.027 RESID 26 (I): N 122.519 122.519 120.455 2.064 RESID 26 (I): HA 3.580 3.580 3.660 -0.080 RESID 26 (I): C 176.635 176.635 177.742 -1.107 RESID 26 (I): CA 65.165 65.165 64.637 0.528 RESID 26 (I): CB 37.504 37.504 36.857 0.647 RESID 26 (I): H 7.360 7.360 7.681 -0.321 RESID 27 (M): N 118.314 118.314 117.989 0.325 RESID 27 (M): HA 3.923 3.923 4.266 -0.343 RESID 27 (M): C 179.299 179.299 179.101 0.198 RESID 27 (M): CA 58.969 58.969 58.487 0.482 RESID 27 (M): CB 31.962 31.962 32.379 -0.417 RESID 27 (M): H 8.071 8.071 7.651 0.420 RESID 28 (T): N 115.656 115.656 115.829 -0.173 RESID 28 (T): HA 3.909 3.909 4.051 -0.142 RESID 28 (T): C 176.593 176.593 176.415 0.178 RESID 28 (T): CA 66.572 66.572 65.587 0.985 RESID 28 (T): CB 68.691 68.691 68.804 -0.113 RESID 28 (T): H 8.495 8.495 8.163 0.332 RESID 29 (A): N 122.758 122.758 123.996 -1.238 RESID 29 (A): HA 4.206 4.206 4.319 -0.113 RESID 29 (A): C 178.294 178.294 177.841 0.453 RESID 29 (A): CA 54.413 54.413 54.524 -0.111 RESID 29 (A): CB 19.139 19.139 18.950 0.189 RESID 29 (A): H 7.502 7.502 8.708 -1.206 RESID 30 (L): N 111.753 111.753 118.288 -6.535 RESID 30 (L): HA 4.626 4.626 4.647 -0.021 RESID 30 (L): C 177.647 177.647 178.155 -0.508 RESID 30 (L): CA 55.298 55.298 54.228 1.070 RESID 30 (L): CB 43.136 43.136 42.120 1.016 RESID 30 (L): H 7.632 7.632 7.659 -0.027 RESID 31 (S): N 117.879 117.879 117.820 0.059 RESID 31 (S): HA 4.593 4.593 4.413 0.180 RESID 31 (S): CA 62.769 62.769 62.271 0.498 RESID 31 (S): CB 63.014 63.014 62.240 0.774 RESID 31 (S): H 7.959 7.959 7.502 0.457 RESID 32 (P): HA 4.167 4.167 4.418 -0.251 RESID 32 (P): C 176.529 176.529 176.477 0.052 RESID 32 (P): CA 64.668 64.668 64.236 0.432 RESID 32 (P): CB 30.522 30.522 31.381 -0.859 RESID 33 (Y): N 113.088 113.088 117.529 -4.441 RESID 33 (Y): HA 4.619 4.619 4.585 0.034 RESID 33 (Y): C 174.870 174.870 175.380 -0.510 RESID 33 (Y): CA 56.724 56.724 58.599 -1.875 RESID 33 (Y): CB 40.679 40.679 39.553 1.126 RESID 33 (Y): H 7.763 7.763 7.330 0.433 RESID 34 (A): N 120.153 120.153 118.405 1.748 RESID 34 (A): HA 4.475 4.475 4.562 -0.087 RESID 34 (A): C 174.951 174.951 174.555 0.396 RESID 34 (A): CA 51.497 51.497 51.761 -0.264 RESID 34 (A): CB 22.465 22.465 20.558 1.907 RESID 34 (A): H 7.893 7.893 7.609 0.284 RESID 35 (S): N 116.020 116.020 115.286 0.734 RESID 35 (S): HA 4.552 4.552 4.772 -0.220 RESID 35 (S): C 173.636 173.636 174.628 -0.992 RESID 35 (S): CA 57.074 57.074 57.663 -0.589 RESID 35 (S): CB 62.425 62.425 63.488 -1.063 RESID 35 (S): H 8.524 8.524 8.433 0.091 RESID 36 (L): N 126.128 126.128 123.120 3.008 RESID 36 (L): HA 4.612 4.612 4.872 -0.260 RESID 36 (L): C 174.412 174.412 176.445 -2.033 RESID 36 (L): CA 53.671 53.671 53.534 0.137 RESID 36 (L): CB 44.941 44.941 43.475 1.466 RESID 36 (L): H 8.087 8.087 8.248 -0.161 RESID 37 (A): N 122.973 122.973 122.403 0.570 RESID 37 (A): HA 4.713 4.713 4.682 0.031 RESID 37 (A): C 178.657 178.657 178.103 0.554 RESID 37 (A): CA 50.220 50.220 51.547 -1.327 RESID 37 (A): CB 21.462 21.462 21.255 0.207 RESID 37 (A): H 8.295 8.295 8.293 0.002 RESID 38 (V): N 120.371 120.371 124.017 -3.646 RESID 38 (V): HA 3.790 3.790 3.600 0.190 RESID 38 (V): CA 66.004 66.004 65.144 0.860 RESID 38 (V): CB 31.690 31.690 31.529 0.161 RESID 38 (V): H 8.650 8.650 8.833 -0.183 RESID 39 (N): N 114.240 114.240 113.676 0.564 RESID 39 (N): HA 4.614 4.614 4.614 0.000 RESID 39 (N): C 175.715 175.715 175.428 0.287 RESID 39 (N): CA 54.439 54.439 54.295 0.144 RESID 39 (N): CB 37.464 37.464 37.725 -0.261 RESID 39 (N): H 8.091 8.091 8.402 -0.311 RESID 40 (N): N 116.388 116.388 116.985 -0.597 RESID 40 (N): HA 4.864 4.864 4.929 -0.066 RESID 40 (N): C 173.459 173.459 173.444 0.015 RESID 40 (N): CA 54.519 54.519 52.493 2.026 RESID 40 (N): CB 40.087 40.087 40.871 -0.784 RESID 40 (N): H 8.132 8.132 8.189 -0.057 RESID 41 (I): N 119.763 119.763 114.321 5.442 RESID 41 (I): HA 4.869 4.869 4.709 0.160 RESID 41 (I): C 174.445 174.445 174.354 0.091 RESID 41 (I): CA 60.182 60.182 59.917 0.265 RESID 41 (I): CB 39.408 39.408 40.440 -1.032 RESID 41 (I): H 7.685 7.685 7.178 0.507 RESID 42 (R): N 126.605 126.605 126.802 -0.197 RESID 42 (R): HA 4.734 4.734 4.741 -0.007 RESID 42 (R): C 174.592 174.592 174.405 0.187 RESID 42 (R): CA 54.692 54.692 54.882 -0.190 RESID 42 (R): CB 32.280 32.280 34.302 -2.022 RESID 42 (R): H 9.212 9.212 8.158 1.054 RESID 43 (L): N 127.710 127.710 125.501 2.209 RESID 43 (L): HA 4.319 4.319 4.617 -0.298 RESID 43 (L): C 175.289 175.289 176.042 -0.753 RESID 43 (L): CA 54.011 54.011 54.404 -0.393 RESID 43 (L): CB 43.209 43.209 44.280 -1.071 RESID 43 (L): H 8.903 8.903 8.632 0.272 RESID 44 (I): N 124.488 124.488 128.214 -3.726 RESID 44 (I): HA 4.099 4.099 4.253 -0.154 RESID 44 (I): C 176.243 176.243 174.374 1.869 RESID 44 (I): CA 59.798 59.798 61.151 -1.353 RESID 44 (I): CB 35.484 35.484 38.202 -2.717 RESID 44 (I): H 6.868 6.868 8.782 -1.914 RESID 45 (K): N 129.531 129.531 128.571 0.960 RESID 45 (K): HA 4.709 4.709 4.511 0.198 RESID 45 (K): C 176.145 176.145 175.128 1.017 RESID 45 (K): CA 54.578 54.578 55.657 -1.079 RESID 45 (K): CB 35.087 35.087 33.520 1.567 RESID 45 (K): H 9.033 9.033 8.275 0.758 RESID 46 (D): N 123.192 123.192 125.821 -2.629 RESID 46 (D): HA 4.526 4.526 4.826 -0.300 RESID 46 (D): C 177.108 177.108 175.554 1.554 RESID 46 (D): CA 53.859 53.859 53.121 0.738 RESID 46 (D): CB 42.891 42.891 43.220 -0.329 RESID 46 (D): H 8.645 8.645 8.403 0.242 RESID 47 (K): N 126.940 126.940 120.825 6.115 RESID 47 (K): HA 3.983 3.983 4.302 -0.319 RESID 47 (K): C 177.408 177.408 176.713 0.695 RESID 47 (K): CA 58.805 58.805 57.508 1.297 RESID 47 (K): CB 32.396 32.396 32.627 -0.231 RESID 47 (K): H 8.915 8.915 8.564 0.351 RESID 48 (Q): N 116.852 116.852 118.203 -1.351 RESID 48 (Q): HA 4.316 4.316 4.213 0.103 RESID 48 (Q): C 177.822 177.822 176.599 1.223 RESID 48 (Q): CA 57.946 57.946 58.624 -0.678 RESID 48 (Q): CB 29.352 29.352 29.203 0.149 RESID 48 (Q): H 8.615 8.615 8.233 0.382 RESID 49 (T): N 108.192 108.192 112.013 -3.821 RESID 49 (T): HA 4.337 4.337 4.493 -0.156 RESID 49 (T): C 175.848 175.848 173.763 2.085 RESID 49 (T): CA 61.996 61.996 61.751 0.245 RESID 49 (T): CB 70.662 70.662 68.752 1.909 RESID 49 (T): H 8.148 8.148 7.960 0.188 RESID 50 (Q): N 114.467 114.467 116.538 -2.071 RESID 50 (Q): HA 3.898 3.898 4.012 -0.114 RESID 50 (Q): C 174.618 174.618 174.671 -0.053 RESID 50 (Q): CA 57.397 57.397 57.326 0.071 RESID 50 (Q): CB 26.124 26.124 26.138 -0.014 RESID 50 (Q): H 8.256 8.256 8.488 -0.232 RESID 51 (Q): N 116.721 116.721 111.858 4.863 RESID 51 (Q): HA 4.519 4.519 4.462 0.057 RESID 51 (Q): C 175.799 175.799 174.141 1.658 RESID 51 (Q): CA 54.428 54.428 54.152 0.276 RESID 51 (Q): CB 30.296 30.296 30.519 -0.223 RESID 51 (Q): H 7.769 7.769 7.450 0.319 RESID 52 (N): N 119.547 119.547 118.691 0.856 RESID 52 (N): HA 4.708 4.708 4.700 0.008 RESID 52 (N): C 176.894 176.894 176.178 0.716 RESID 52 (N): CA 53.998 53.998 53.666 0.332 RESID 52 (N): CB 37.331 37.331 38.769 -1.438 RESID 52 (N): H 8.830 8.830 8.816 0.014 RESID 53 (R): N 121.726 121.726 124.876 -3.150 RESID 53 (R): HA 4.203 4.203 4.296 -0.093 RESID 53 (R): C 176.564 176.564 176.256 0.308 RESID 53 (R): CA 57.098 57.098 56.342 0.756 RESID 53 (R): CB 30.886 30.886 29.937 0.949 RESID 53 (R): H 8.420 8.420 8.363 0.057 RESID 54 (G): N 104.268 104.268 106.356 -2.088 RESID 54 (G): C 172.016 172.016 172.861 -0.845 RESID 54 (G): CA 44.902 44.902 44.502 0.400 RESID 54 (G): H 8.700 8.700 7.799 0.901 RESID 55 (F): N 114.641 114.641 117.966 -3.325 RESID 55 (F): HA 5.969 5.969 4.808 1.161 RESID 55 (F): C 174.358 174.358 173.172 1.186 RESID 55 (F): CA 53.939 53.939 56.965 -3.026 RESID 55 (F): CB 42.087 42.087 42.882 -0.795 RESID 55 (F): H 6.721 6.721 7.442 -0.721 RESID 56 (A): N 122.120 122.120 122.229 -0.109 RESID 56 (A): HA 5.095 5.095 4.806 0.289 RESID 56 (A): C 174.558 174.558 174.634 -0.076 RESID 56 (A): CA 49.927 49.927 51.359 -1.432 RESID 56 (A): CB 22.945 22.945 22.484 0.461 RESID 56 (A): H 8.979 8.979 8.278 0.701 RESID 57 (F): N 118.763 118.763 121.637 -2.874 RESID 57 (F): HA 5.511 5.511 4.766 0.745 RESID 57 (F): C 175.516 175.516 174.671 0.845 RESID 57 (F): CA 56.253 56.253 58.080 -1.827 RESID 57 (F): CB 41.611 41.611 42.350 -0.739 RESID 57 (F): H 8.778 8.778 8.050 0.728 RESID 58 (V): N 123.023 123.023 121.688 1.335 RESID 58 (V): HA 4.781 4.781 4.525 0.256 RESID 58 (V): C 173.444 173.444 173.652 -0.208 RESID 58 (V): CA 61.179 61.179 60.930 0.249 RESID 58 (V): CB 33.526 33.526 34.763 -1.237 RESID 58 (V): H 9.312 9.312 8.620 0.692 RESID 59 (Q): N 129.498 129.498 123.801 5.697 RESID 59 (Q): HA 4.888 4.888 4.769 0.119 RESID 59 (Q): C 174.677 174.677 173.958 0.719 RESID 59 (Q): CA 55.204 55.204 54.365 0.839 RESID 59 (Q): CB 30.326 30.326 32.435 -2.109 RESID 59 (Q): H 8.907 8.907 8.101 0.806 RESID 60 (L): N 127.718 127.718 123.681 4.037 RESID 60 (L): HA 4.862 4.862 4.690 0.172 RESID 60 (L): C 177.248 177.248 177.419 -0.171 RESID 60 (L): CA 53.243 53.243 52.653 0.590 RESID 60 (L): CB 41.995 41.995 44.131 -2.136 RESID 60 (L): H 8.774 8.774 8.094 0.680 RESID 61 (S): N 112.701 112.701 115.692 -2.991 RESID 61 (S): HA 4.192 4.192 4.265 -0.073 RESID 61 (S): C 173.839 173.839 174.702 -0.863 RESID 61 (S): CA 60.890 60.890 59.926 0.964 RESID 61 (S): CB 63.642 63.642 63.601 0.041 RESID 61 (S): H 8.792 8.792 8.628 0.164 RESID 62 (S): N 110.256 110.256 115.231 -4.975 RESID 62 (S): HA 4.770 4.770 4.634 0.136 RESID 62 (S): C 174.043 174.043 174.187 -0.144 RESID 62 (S): CA 56.839 56.839 56.505 0.334 RESID 62 (S): CB 66.356 66.356 64.798 1.558 RESID 62 (S): H 7.550 7.550 7.582 -0.032 RESID 63 (A): N 125.064 125.064 123.606 1.458 RESID 63 (A): HA 4.384 4.384 4.291 0.093 RESID 63 (A): C 180.168 180.168 179.977 0.191 RESID 63 (A): CA 54.544 54.544 54.564 -0.020 RESID 63 (A): CB 18.284 18.284 18.838 -0.554 RESID 63 (A): H 9.151 9.151 8.475 0.676 RESID 64 (M): N 119.416 119.416 118.975 0.441 RESID 64 (M): HA 4.270 4.270 4.058 0.212 RESID 64 (M): C 178.312 178.312 176.598 1.714 RESID 64 (M): CA 58.653 58.653 58.502 0.151 RESID 64 (M): CB 32.010 32.010 31.986 0.024 RESID 64 (M): H 8.423 8.423 8.161 0.262 RESID 65 (D): N 120.309 120.309 118.263 2.046 RESID 65 (D): HA 4.415 4.415 4.301 0.114 RESID 65 (D): C 179.109 179.109 178.180 0.929 RESID 65 (D): CA 57.239 57.239 58.380 -1.141 RESID 65 (D): CB 40.947 40.947 40.258 0.689 RESID 65 (D): H 7.984 7.984 8.820 -0.836 RESID 66 (A): N 122.883 122.883 121.391 1.492 RESID 66 (A): HA 4.027 4.027 4.129 -0.102 RESID 66 (A): C 178.172 178.172 179.382 -1.210 RESID 66 (A): CA 55.789 55.789 55.595 0.194 RESID 66 (A): CB 18.267 18.267 18.472 -0.205 RESID 66 (A): H 8.023 8.023 7.712 0.311 RESID 67 (S): N 112.975 112.975 114.435 -1.460 RESID 67 (S): HA 4.228 4.228 4.331 -0.103 RESID 67 (S): C 177.181 177.181 176.827 0.354 RESID 67 (S): CA 62.615 62.615 62.128 0.487 RESID 67 (S): CB 62.644 62.644 62.683 -0.039 RESID 67 (S): H 8.562 8.562 7.641 0.921 RESID 68 (Q): N 120.520 120.520 122.208 -1.688 RESID 68 (Q): HA 4.093 4.093 4.075 0.018 RESID 68 (Q): C 178.197 178.197 178.038 0.159 RESID 68 (Q): CA 58.937 58.937 58.981 -0.044 RESID 68 (Q): CB 28.564 28.564 28.927 -0.364 RESID 68 (Q): H 8.175 8.175 8.152 0.023 RESID 69 (L): N 119.631 119.631 120.652 -1.021 RESID 69 (L): HA 4.194 4.194 4.049 0.145 RESID 69 (L): C 177.898 177.898 179.098 -1.200 RESID 69 (L): CA 57.533 57.533 57.560 -0.027 RESID 69 (L): CB 40.602 40.602 41.900 -1.298 RESID 69 (L): H 7.924 7.924 8.216 -0.292 RESID 70 (L): N 119.649 119.649 118.646 1.003 RESID 70 (L): HA 3.562 3.562 3.930 -0.368 RESID 70 (L): C 177.977 177.977 178.279 -0.302 RESID 70 (L): CA 59.204 59.204 57.995 1.209 RESID 70 (L): CB 41.189 41.189 41.853 -0.664 RESID 70 (L): H 8.405 8.405 7.581 0.824 RESID 71 (Q): N 116.221 116.221 118.753 -2.532 RESID 71 (Q): HA 3.938 3.938 4.152 -0.214 RESID 71 (Q): C 179.411 179.411 178.337 1.074 RESID 71 (Q): CA 59.029 59.029 58.258 0.771 RESID 71 (Q): CB 28.425 28.425 28.695 -0.270 RESID 71 (Q): H 7.768 7.768 7.744 0.024 RESID 72 (I): N 120.460 120.460 120.255 0.205 RESID 72 (I): HA 3.605 3.605 3.773 -0.168 RESID 72 (I): C 179.379 179.379 177.607 1.772 RESID 72 (I): CA 64.659 64.659 65.062 -0.403 RESID 72 (I): CB 38.253 38.253 38.287 -0.034 RESID 72 (I): H 7.813 7.813 8.639 -0.826 RESID 73 (L): N 117.930 117.930 118.659 -0.729 RESID 73 (L): HA 3.796 3.796 4.164 -0.368 RESID 73 (L): C 179.986 179.986 178.905 1.081 RESID 73 (L): CA 57.497 57.497 57.565 -0.068 RESID 73 (L): CB 41.805 41.805 42.270 -0.465 RESID 73 (L): H 8.559 8.559 7.499 1.060 RESID 74 (Q): N 115.826 115.826 116.570 -0.744 RESID 74 (Q): HA 4.078 4.078 4.144 -0.066 RESID 74 (Q): C 177.298 177.298 176.850 0.448 RESID 74 (Q): CA 58.250 58.250 57.575 0.675 RESID 74 (Q): CB 28.302 28.302 28.582 -0.280 RESID 74 (Q): H 8.532 8.532 7.628 0.904 RESID 75 (S): N 113.277 113.277 112.991 0.286 RESID 75 (S): HA 4.507 4.507 4.336 0.171 RESID 75 (S): C 173.692 173.692 175.023 -1.331 RESID 75 (S): CA 58.407 58.407 59.642 -1.235 RESID 75 (S): CB 64.275 64.275 63.728 0.547 RESID 75 (S): H 7.440 7.440 7.625 -0.185 RESID 76 (L): N 123.030 123.030 122.117 0.913 RESID 76 (L): HA 3.987 3.987 4.318 -0.331 RESID 76 (L): C 176.401 176.401 177.413 -1.012 RESID 76 (L): CA 56.010 56.010 54.927 1.083 RESID 76 (L): CB 42.701 42.701 42.514 0.187 RESID 76 (L): H 6.786 6.786 7.213 -0.427 RESID 77 (H): N 120.900 120.900 121.141 -0.241 RESID 77 (H): HA 4.493 4.493 4.428 0.065 RESID 77 (H): CA 53.740 53.740 58.618 -4.878 RESID 77 (H): CB 31.580 31.580 28.763 2.817 RESID 77 (H): H 8.357 8.357 8.633 -0.276 RESID 78 (P): HA 4.627 4.627 4.658 -0.031 RESID 78 (P): CA 62.448 62.448 61.523 0.925 RESID 78 (P): CB 32.844 32.844 31.458 1.386 RESID 79 (P): HA 4.231 4.231 4.332 -0.101 RESID 79 (P): C 175.799 175.799 176.529 -0.730 RESID 79 (P): CA 62.624 62.624 62.056 0.568 RESID 79 (P): CB 32.593 32.593 32.814 -0.221 RESID 80 (L): N 121.651 121.651 121.674 -0.023 RESID 80 (L): HA 3.971 3.971 4.236 -0.265 RESID 80 (L): C 174.875 174.875 175.620 -0.745 RESID 80 (L): CA 56.171 56.171 55.622 0.549 RESID 80 (L): CB 42.675 42.675 42.579 0.096 RESID 80 (L): H 8.384 8.384 8.278 0.106 RESID 81 (K): N 126.172 126.172 127.349 -1.177 RESID 81 (K): HA 5.450 5.450 4.927 0.523 RESID 81 (K): C 176.310 176.310 175.108 1.202 RESID 81 (K): CA 54.328 54.328 54.763 -0.435 RESID 81 (K): CB 36.323 36.323 33.679 2.644 RESID 81 (K): H 8.042 8.042 8.086 -0.044 RESID 82 (I): N 119.954 119.954 122.226 -2.272 RESID 82 (I): HA 4.147 4.147 4.544 -0.397 RESID 82 (I): C 176.640 176.640 175.299 1.341 RESID 82 (I): CA 60.991 60.991 59.372 1.619 RESID 82 (I): CB 40.795 40.795 41.938 -1.143 RESID 82 (I): H 8.228 8.228 8.122 0.106 RESID 83 (D): N 130.602 130.602 124.941 5.661 RESID 83 (D): HA 4.362 4.362 4.298 0.064 RESID 83 (D): C 175.085 175.085 176.955 -1.870 RESID 83 (D): CA 55.748 55.748 56.445 -0.697 RESID 83 (D): CB 39.586 39.586 40.770 -1.185 RESID 83 (D): H 9.722 9.722 8.641 1.081 RESID 84 (G): N 101.547 101.547 110.186 -8.639 RESID 84 (G): C 173.949 173.949 172.692 1.257 RESID 84 (G): CA 45.247 45.247 45.013 0.234 RESID 84 (G): H 8.599 8.599 8.515 0.083 RESID 85 (K): N 120.846 120.846 118.277 2.569 RESID 85 (K): HA 4.560 4.560 4.502 0.058 RESID 85 (K): C 175.798 175.798 174.043 1.755 RESID 85 (K): CA 52.898 52.898 55.395 -2.497 RESID 85 (K): CB 32.937 32.937 33.369 -0.432 RESID 85 (K): H 7.578 7.578 7.999 -0.421 RESID 86 (T): N 119.548 119.548 115.593 3.955 RESID 86 (T): HA 4.395 4.395 4.277 0.118 RESID 86 (T): C 174.696 174.696 174.037 0.659 RESID 86 (T): CA 63.603 63.603 62.966 0.637 RESID 86 (T): CB 68.329 68.329 69.306 -0.977 RESID 86 (T): H 8.758 8.758 8.200 0.558 RESID 87 (I): N 132.086 132.086 125.410 6.676 RESID 87 (I): HA 4.528 4.528 4.235 0.293 RESID 87 (I): C 176.269 176.269 174.062 2.207 RESID 87 (I): CA 57.599 57.599 59.477 -1.878 RESID 87 (I): CB 37.170 37.170 40.924 -3.754 RESID 87 (I): H 8.407 8.407 9.009 -0.602 RESID 88 (G): N 114.226 114.226 112.648 1.578 RESID 88 (G): C 172.666 172.666 172.455 0.211 RESID 88 (G): CA 44.208 44.208 43.432 0.776 RESID 88 (G): H 8.022 8.022 7.969 0.053 RESID 89 (V): N 119.262 119.262 119.261 0.001 RESID 89 (V): HA 5.252 5.252 4.262 0.990 RESID 89 (V): C 174.219 174.219 174.220 -0.001 RESID 89 (V): CA 59.917 59.917 60.793 -0.876 RESID 89 (V): CB 34.792 34.792 33.822 0.971 RESID 89 (V): H 8.459 8.459 8.373 0.086 RESID 90 (D): N 123.464 123.464 122.820 0.644 RESID 90 (D): HA 4.676 4.676 4.625 0.051 RESID 90 (D): C 175.613 175.613 174.397 1.216 RESID 90 (D): CA 52.689 52.689 52.574 0.115 RESID 90 (D): CB 44.565 44.565 43.590 0.975 RESID 90 (D): H 8.387 8.387 8.093 0.294 RESID 91 (F): N 119.869 119.869 119.158 0.711 RESID 91 (F): HA 4.766 4.766 4.405 0.361 RESID 91 (F): C 176.387 176.387 176.381 0.006 RESID 91 (F): CA 59.637 59.637 58.871 0.766 RESID 91 (F): CB 40.614 40.614 40.153 0.461 RESID 91 (F): H 9.207 9.207 8.526 0.681 RESID 92 (A): N 123.936 123.936 123.009 0.927 RESID 92 (A): HA 4.325 4.325 4.593 -0.268 RESID 92 (A): C 176.430 176.430 177.250 -0.820 RESID 92 (A): CA 52.064 52.064 51.052 1.012 RESID 92 (A): CB 19.567 19.567 20.787 -1.220 RESID 92 (A): H 8.413 8.413 8.323 0.090 RESID 93 (K): N 121.004 121.004 120.569 0.435 RESID 93 (K): HA 4.328 4.328 4.295 0.034 RESID 93 (K): C 176.363 176.363 176.883 -0.520 RESID 93 (K): CA 56.167 56.167 58.039 -1.872 RESID 93 (K): CB 33.446 33.446 32.894 0.552 RESID 93 (K): H 8.467 8.467 8.676 -0.209 RESID 94 (S): N 117.296 117.296 112.696 4.600 RESID 94 (S): HA 4.324 4.324 4.563 -0.239 RESID 94 (S): C 173.081 173.081 173.697 -0.616 RESID 94 (S): CA 58.115 58.115 58.589 -0.473 RESID 94 (S): CB 63.948 63.948 63.494 0.454 RESID 94 (S): H 8.294 8.294 7.941 0.353 N HA C CA CB H RESID 10 (D): -2.883 -0.276 0.167 -0.564 -0.680 -0.557 RESID 11 (T): 0.423 0.831 1.022 -0.560 -0.483 0.214 RESID 12 (I): 0.154 0.430 -0.188 0.588 0.697 0.341 RESID 13 (I): 0.885 0.735 -0.991 -1.062 0.803 0.870 RESID 14 (L): -2.528 0.751 0.075 -2.152 0.717 0.761 RESID 15 (R): -1.272 0.334 0.496 -0.436 -0.025 1.207 RESID 16 (N): -4.355 0.012 1.007 0.386 0.364 -0.327 RESID 17 (I): -2.767 -0.433 1.095 0.656 -0.092 0.629 RESID 18 (A): 1.047 -0.149 ----- 0.363 -1.010 0.605 RESID 19 (P): ----- -0.059 1.029 1.641 0.728 ----- RESID 20 (H): -6.974 -0.022 1.213 0.623 1.502 -0.014 RESID 21 (T): 3.453 -0.280 0.245 1.373 -0.149 -0.609 RESID 22 (V): -2.777 0.255 1.677 -1.296 -1.315 0.175 RESID 23 (V): -0.813 -0.148 0.278 2.081 0.513 0.119 RESID 24 (D): -0.948 -0.023 -0.378 -0.385 -0.386 0.188 RESID 25 (S): -2.470 0.176 0.156 -0.597 -1.002 -0.027 RESID 26 (I): 2.064 -0.080 -1.107 0.528 0.647 -0.321 RESID 27 (M): 0.325 -0.343 0.198 0.482 -0.417 0.420 RESID 28 (T): -0.173 -0.142 0.178 0.985 -0.113 0.332 RESID 29 (A): -1.238 -0.113 0.453 -0.111 0.189 -1.206 RESID 30 (L): -6.535 -0.021 -0.508 1.070 1.016 -0.027 RESID 31 (S): 0.059 0.180 ----- 0.498 0.774 0.457 RESID 32 (P): ----- -0.251 0.052 0.432 -0.859 ----- RESID 33 (Y): -4.441 0.034 -0.510 -1.875 1.126 0.433 RESID 34 (A): 1.748 -0.087 0.396 -0.264 1.907 0.284 RESID 35 (S): 0.734 -0.220 -0.992 -0.589 -1.063 0.091 RESID 36 (L): 3.008 -0.260 -2.033 0.137 1.466 -0.161 RESID 37 (A): 0.570 0.031 0.554 -1.327 0.207 0.002 RESID 38 (V): -3.646 0.190 ----- 0.860 0.161 -0.183 RESID 39 (N): 0.564 0.000 0.287 0.144 -0.261 -0.311 RESID 40 (N): -0.597 -0.066 0.015 2.026 -0.784 -0.057 RESID 41 (I): 5.442 0.160 0.091 0.265 -1.032 0.507 RESID 42 (R): -0.197 -0.007 0.187 -0.190 -2.022 1.054 RESID 43 (L): 2.209 -0.298 -0.753 -0.393 -1.071 0.272 RESID 44 (I): -3.726 -0.154 1.869 -1.353 -2.717 -1.914 RESID 45 (K): 0.960 0.198 1.017 -1.079 1.567 0.758 RESID 46 (D): -2.629 -0.300 1.554 0.738 -0.329 0.242 RESID 47 (K): 6.115 -0.319 0.695 1.297 -0.231 0.351 RESID 48 (Q): -1.351 0.103 1.223 -0.678 0.149 0.382 RESID 49 (T): -3.821 -0.156 2.085 0.245 1.909 0.188 RESID 50 (Q): -2.071 -0.114 -0.053 0.071 -0.014 -0.232 RESID 51 (Q): 4.863 0.057 1.658 0.276 -0.223 0.319 RESID 52 (N): 0.856 0.008 0.716 0.332 -1.438 0.014 RESID 53 (R): -3.150 -0.093 0.308 0.756 0.949 0.057 RESID 54 (G): -2.088 ----- -0.845 0.400 ----- 0.901 RESID 55 (F): -3.325 1.161 1.186 -3.026 -0.795 -0.721 RESID 56 (A): -0.109 0.289 -0.076 -1.432 0.461 0.701 RESID 57 (F): -2.874 0.745 0.845 -1.827 -0.739 0.728 RESID 58 (V): 1.335 0.256 -0.208 0.249 -1.237 0.692 RESID 59 (Q): 5.697 0.119 0.719 0.839 -2.109 0.806 RESID 60 (L): 4.037 0.172 -0.171 0.590 -2.136 0.680 RESID 61 (S): -2.991 -0.073 -0.863 0.964 0.041 0.164 RESID 62 (S): -4.975 0.136 -0.144 0.334 1.558 -0.032 RESID 63 (A): 1.458 0.093 0.191 -0.020 -0.554 0.676 RESID 64 (M): 0.441 0.212 1.714 0.151 0.024 0.262 RESID 65 (D): 2.046 0.114 0.929 -1.141 0.689 -0.836 RESID 66 (A): 1.492 -0.102 -1.210 0.194 -0.205 0.311 RESID 67 (S): -1.460 -0.103 0.354 0.487 -0.039 0.921 RESID 68 (Q): -1.688 0.018 0.159 -0.044 -0.364 0.023 RESID 69 (L): -1.021 0.145 -1.200 -0.027 -1.298 -0.292 RESID 70 (L): 1.003 -0.368 -0.302 1.209 -0.664 0.824 RESID 71 (Q): -2.532 -0.214 1.074 0.771 -0.270 0.024 RESID 72 (I): 0.205 -0.168 1.772 -0.403 -0.034 -0.826 RESID 73 (L): -0.729 -0.368 1.081 -0.068 -0.465 1.060 RESID 74 (Q): -0.744 -0.066 0.448 0.675 -0.280 0.904 RESID 75 (S): 0.286 0.171 -1.331 -1.235 0.547 -0.185 RESID 76 (L): 0.913 -0.331 -1.012 1.083 0.187 -0.427 RESID 77 (H): -0.241 0.065 ----- -4.878 2.817 -0.276 RESID 78 (P): ----- -0.031 ----- 0.925 1.386 ----- RESID 79 (P): ----- -0.101 -0.730 0.568 -0.221 ----- RESID 80 (L): -0.023 -0.265 -0.745 0.549 0.096 0.106 RESID 81 (K): -1.177 0.523 1.202 -0.435 2.644 -0.044 RESID 82 (I): -2.272 -0.397 1.341 1.619 -1.143 0.106 RESID 83 (D): 5.661 0.064 -1.870 -0.697 -1.185 1.081 RESID 84 (G): -8.639 ----- 1.257 0.234 ----- 0.083 RESID 85 (K): 2.569 0.058 1.755 -2.497 -0.432 -0.421 RESID 86 (T): 3.955 0.118 0.659 0.637 -0.977 0.558 RESID 87 (I): 6.676 0.293 2.207 -1.878 -3.754 -0.602 RESID 88 (G): 1.578 ----- 0.211 0.776 ----- 0.053 RESID 89 (V): 0.001 0.990 -0.001 -0.876 0.971 0.086 RESID 90 (D): 0.644 0.051 1.216 0.115 0.975 0.294 RESID 91 (F): 0.711 0.361 0.006 0.766 0.461 0.681 RESID 92 (A): 0.927 -0.268 -0.820 1.012 -1.220 0.090 RESID 93 (K): 0.435 0.034 -0.520 -1.872 0.552 -0.209 RESID 94 (S): 4.600 -0.239 -0.616 -0.473 0.454 0.353 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 82 Average Difference: 0.173 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 89 Average Difference: -0.049 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 81 Average Difference: -0.278 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 86 Average Difference: 0.036 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 83 Average Difference: 0.094 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 82 Average Difference: -0.184 +/- 0.560 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 120.596 0.675 RESID 9 (M): HA 4.547 4.547 4.774 -0.227 RESID 9 (M): C 174.609 174.609 174.049 0.560 RESID 9 (M): CA 55.517 55.517 55.935 -0.418 RESID 9 (M): CB 31.700 31.700 33.468 -1.768 RESID 9 (M): H 8.419 8.419 8.130 0.289 RESID 10 (D): N 117.304 117.304 119.051 -1.747 RESID 10 (D): HA 4.451 4.451 4.741 -0.290 RESID 10 (D): C 174.682 174.682 174.274 0.408 RESID 10 (D): CA 53.247 53.247 54.312 -1.065 RESID 10 (D): CB 40.774 40.774 41.549 -0.775 RESID 10 (D): H 7.942 7.942 8.521 -0.579 RESID 11 (T): N 114.819 114.819 113.815 1.004 RESID 11 (T): HA 5.468 5.468 4.913 0.555 RESID 11 (T): C 173.587 173.587 172.658 0.929 RESID 11 (T): CA 61.643 61.643 61.913 -0.270 RESID 11 (T): CB 71.689 71.689 71.936 -0.247 RESID 11 (T): H 7.761 7.761 7.669 0.092 RESID 12 (I): N 123.626 123.626 121.661 1.965 RESID 12 (I): HA 4.938 4.938 4.581 0.357 RESID 12 (I): C 173.746 173.746 174.248 -0.502 RESID 12 (I): CA 59.086 59.086 59.709 -0.623 RESID 12 (I): CB 41.001 41.001 39.946 1.055 RESID 12 (I): H 9.118 9.118 8.989 0.129 RESID 13 (I): N 123.263 123.263 124.376 -1.113 RESID 13 (I): HA 5.166 5.166 4.374 0.792 RESID 13 (I): C 172.943 172.943 175.585 -2.642 RESID 13 (I): CA 58.488 58.488 59.070 -0.582 RESID 13 (I): CB 41.991 41.991 37.979 4.012 RESID 13 (I): H 9.259 9.259 8.594 0.665 RESID 14 (L): N 125.686 125.686 127.925 -2.239 RESID 14 (L): HA 5.174 5.174 4.466 0.708 RESID 14 (L): C 175.794 175.794 176.075 -0.281 RESID 14 (L): CA 52.268 52.268 54.470 -2.202 RESID 14 (L): CB 43.162 43.162 42.257 0.905 RESID 14 (L): H 8.827 8.827 8.111 0.716 RESID 15 (R): N 120.289 120.289 122.682 -2.393 RESID 15 (R): HA 5.032 5.032 4.737 0.295 RESID 15 (R): C 175.757 175.757 175.389 0.368 RESID 15 (R): CA 54.728 54.728 55.223 -0.495 RESID 15 (R): CB 33.973 33.973 33.915 0.058 RESID 15 (R): H 9.098 9.098 7.896 1.202 RESID 16 (N): N 115.598 115.598 120.562 -4.964 RESID 16 (N): HA 4.328 4.328 4.310 0.018 RESID 16 (N): C 174.269 174.269 173.733 0.536 RESID 16 (N): CA 54.080 54.080 53.686 0.394 RESID 16 (N): CB 38.181 38.181 37.754 0.427 RESID 16 (N): H 8.272 8.272 8.504 -0.232 RESID 17 (I): N 116.192 116.192 118.949 -2.757 RESID 17 (I): HA 3.771 3.771 4.203 -0.432 RESID 17 (I): C 176.869 176.869 175.904 0.965 RESID 17 (I): CA 59.405 59.405 58.829 0.576 RESID 17 (I): CB 37.678 37.678 37.502 0.176 RESID 17 (I): H 7.647 7.647 7.025 0.622 RESID 18 (A): N 131.511 131.511 130.894 0.617 RESID 18 (A): HA 4.320 4.320 4.456 -0.136 RESID 18 (A): CA 51.027 51.027 50.778 0.249 RESID 18 (A): CB 17.020 17.020 18.031 -1.011 RESID 18 (A): H 9.199 9.199 8.626 0.573 RESID 19 (P): HA 4.342 4.342 4.373 -0.031 RESID 19 (P): C 176.909 176.909 175.903 1.006 RESID 19 (P): CA 65.557 65.557 64.264 1.293 RESID 19 (P): CB 32.463 32.463 31.676 0.787 RESID 20 (H): N 109.918 109.918 116.352 -6.434 RESID 20 (H): HA 4.777 4.777 5.094 -0.317 RESID 20 (H): C 175.678 175.678 174.311 1.367 RESID 20 (H): CA 55.177 55.177 54.478 0.699 RESID 20 (H): CB 30.529 30.529 29.645 0.884 RESID 20 (H): H 7.984 7.984 7.790 0.194 RESID 21 (T): N 121.160 121.160 117.333 3.827 RESID 21 (T): HA 4.070 4.070 4.365 -0.295 RESID 21 (T): C 174.076 174.076 173.674 0.402 RESID 21 (T): CA 64.336 64.336 62.815 1.522 RESID 21 (T): CB 69.361 69.361 69.812 -0.451 RESID 21 (T): H 6.827 6.827 7.428 -0.601 RESID 22 (V): N 119.483 119.483 119.447 0.036 RESID 22 (V): HA 4.720 4.720 4.510 0.210 RESID 22 (V): C 177.937 177.937 176.440 1.497 RESID 22 (V): CA 58.985 58.985 59.992 -1.007 RESID 22 (V): CB 34.028 34.028 35.079 -1.051 RESID 22 (V): H 8.304 8.304 7.938 0.366 RESID 23 (V): N 122.330 122.330 122.626 -0.296 RESID 23 (V): HA 3.476 3.476 3.560 -0.084 RESID 23 (V): C 177.840 177.840 177.330 0.510 RESID 23 (V): CA 67.171 67.171 65.552 1.619 RESID 23 (V): CB 31.654 31.654 31.610 0.044 RESID 23 (V): H 8.860 8.860 8.717 0.143 RESID 24 (D): N 118.929 118.929 118.723 0.206 RESID 24 (D): HA 4.324 4.324 4.442 -0.118 RESID 24 (D): C 178.139 178.139 178.342 -0.203 RESID 24 (D): CA 57.508 57.508 57.289 0.218 RESID 24 (D): CB 40.618 40.618 40.705 -0.087 RESID 24 (D): H 8.798 8.798 8.594 0.204 RESID 25 (S): N 113.808 113.808 115.489 -1.681 RESID 25 (S): HA 4.343 4.343 4.350 -0.007 RESID 25 (S): C 177.038 177.038 176.683 0.355 RESID 25 (S): CA 61.002 61.002 61.573 -0.571 RESID 25 (S): CB 62.116 62.116 63.223 -1.107 RESID 25 (S): H 7.522 7.522 8.014 -0.492 RESID 26 (I): N 122.519 122.519 121.219 1.300 RESID 26 (I): HA 3.580 3.580 3.998 -0.418 RESID 26 (I): C 176.635 176.635 177.655 -1.020 RESID 26 (I): CA 65.165 65.165 62.036 3.129 RESID 26 (I): CB 37.504 37.504 36.955 0.549 RESID 26 (I): H 7.360 7.360 7.882 -0.522 RESID 27 (M): N 118.314 118.314 119.973 -1.659 RESID 27 (M): HA 3.923 3.923 4.268 -0.345 RESID 27 (M): C 179.299 179.299 178.911 0.388 RESID 27 (M): CA 58.969 58.969 58.913 0.056 RESID 27 (M): CB 31.962 31.962 32.062 -0.101 RESID 27 (M): H 8.071 8.071 8.064 0.007 RESID 28 (T): N 115.656 115.656 114.547 1.109 RESID 28 (T): HA 3.909 3.909 4.169 -0.260 RESID 28 (T): C 176.593 176.593 175.863 0.730 RESID 28 (T): CA 66.572 66.572 65.395 1.177 RESID 28 (T): CB 68.691 68.691 68.524 0.167 RESID 28 (T): H 8.495 8.495 7.942 0.553 RESID 29 (A): N 122.758 122.758 123.311 -0.553 RESID 29 (A): HA 4.206 4.206 4.360 -0.154 RESID 29 (A): C 178.294 178.294 178.055 0.239 RESID 29 (A): CA 54.413 54.413 54.458 -0.045 RESID 29 (A): CB 19.139 19.139 18.751 0.388 RESID 29 (A): H 7.502 7.502 7.718 -0.216 RESID 30 (L): N 111.753 111.753 118.180 -6.427 RESID 30 (L): HA 4.626 4.626 4.638 -0.012 RESID 30 (L): C 177.647 177.647 177.892 -0.245 RESID 30 (L): CA 55.298 55.298 53.961 1.337 RESID 30 (L): CB 43.136 43.136 42.064 1.072 RESID 30 (L): H 7.632 7.632 7.603 0.029 RESID 31 (S): N 117.879 117.879 117.721 0.158 RESID 31 (S): HA 4.593 4.593 4.421 0.172 RESID 31 (S): CA 62.769 62.769 61.904 0.865 RESID 31 (S): CB 63.014 63.014 62.347 0.667 RESID 31 (S): H 7.959 7.959 7.546 0.413 RESID 32 (P): HA 4.167 4.167 4.418 -0.251 RESID 32 (P): C 176.529 176.529 176.607 -0.078 RESID 32 (P): CA 64.668 64.668 64.326 0.342 RESID 32 (P): CB 30.522 30.522 31.430 -0.908 RESID 33 (Y): N 113.088 113.088 117.582 -4.494 RESID 33 (Y): HA 4.619 4.619 4.577 0.042 RESID 33 (Y): C 174.870 174.870 175.507 -0.637 RESID 33 (Y): CA 56.724 56.724 58.723 -1.999 RESID 33 (Y): CB 40.679 40.679 39.483 1.196 RESID 33 (Y): H 7.763 7.763 7.368 0.395 RESID 34 (A): N 120.153 120.153 118.107 2.046 RESID 34 (A): HA 4.475 4.475 4.579 -0.104 RESID 34 (A): C 174.951 174.951 174.603 0.348 RESID 34 (A): CA 51.497 51.497 51.720 -0.223 RESID 34 (A): CB 22.465 22.465 20.533 1.932 RESID 34 (A): H 7.893 7.893 7.637 0.256 RESID 35 (S): N 116.020 116.020 115.715 0.305 RESID 35 (S): HA 4.552 4.552 4.853 -0.301 RESID 35 (S): C 173.636 173.636 174.310 -0.674 RESID 35 (S): CA 57.074 57.074 57.737 -0.663 RESID 35 (S): CB 62.425 62.425 63.606 -1.181 RESID 35 (S): H 8.524 8.524 8.500 0.024 RESID 36 (L): N 126.128 126.128 122.997 3.131 RESID 36 (L): HA 4.612 4.612 4.846 -0.234 RESID 36 (L): C 174.412 174.412 176.243 -1.831 RESID 36 (L): CA 53.671 53.671 53.563 0.108 RESID 36 (L): CB 44.941 44.941 43.318 1.623 RESID 36 (L): H 8.087 8.087 8.327 -0.240 RESID 37 (A): N 122.973 122.973 121.666 1.307 RESID 37 (A): HA 4.713 4.713 4.726 -0.013 RESID 37 (A): C 178.657 178.657 177.833 0.824 RESID 37 (A): CA 50.220 50.220 51.629 -1.409 RESID 37 (A): CB 21.462 21.462 21.103 0.359 RESID 37 (A): H 8.295 8.295 8.306 -0.012 RESID 38 (V): N 120.371 120.371 124.241 -3.870 RESID 38 (V): HA 3.790 3.790 3.548 0.242 RESID 38 (V): CA 66.004 66.004 65.923 0.081 RESID 38 (V): CB 31.690 31.690 32.104 -0.414 RESID 38 (V): H 8.650 8.650 8.860 -0.210 RESID 39 (N): N 114.240 114.240 115.044 -0.804 RESID 39 (N): HA 4.614 4.614 4.620 -0.006 RESID 39 (N): C 175.715 175.715 175.364 0.351 RESID 39 (N): CA 54.439 54.439 54.501 -0.062 RESID 39 (N): CB 37.464 37.464 37.881 -0.417 RESID 39 (N): H 8.091 8.091 8.498 -0.407 RESID 40 (N): N 116.388 116.388 117.636 -1.248 RESID 40 (N): HA 4.864 4.864 4.997 -0.133 RESID 40 (N): C 173.459 173.459 173.233 0.226 RESID 40 (N): CA 54.519 54.519 52.361 2.158 RESID 40 (N): CB 40.087 40.087 40.612 -0.525 RESID 40 (N): H 8.132 8.132 8.387 -0.255 RESID 41 (I): N 119.763 119.763 114.278 5.485 RESID 41 (I): HA 4.869 4.869 4.708 0.161 RESID 41 (I): C 174.445 174.445 174.332 0.113 RESID 41 (I): CA 60.182 60.182 59.908 0.274 RESID 41 (I): CB 39.408 39.408 40.420 -1.012 RESID 41 (I): H 7.685 7.685 7.308 0.377 RESID 42 (R): N 126.605 126.605 126.624 -0.019 RESID 42 (R): HA 4.734 4.734 4.751 -0.017 RESID 42 (R): C 174.592 174.592 174.142 0.450 RESID 42 (R): CA 54.692 54.692 54.874 -0.182 RESID 42 (R): CB 32.280 32.280 34.608 -2.328 RESID 42 (R): H 9.212 9.212 8.211 1.001 RESID 43 (L): N 127.710 127.710 124.601 3.109 RESID 43 (L): HA 4.319 4.319 4.638 -0.319 RESID 43 (L): C 175.289 175.289 175.924 -0.635 RESID 43 (L): CA 54.011 54.011 54.290 -0.279 RESID 43 (L): CB 43.209 43.209 44.651 -1.442 RESID 43 (L): H 8.903 8.903 8.570 0.333 RESID 44 (I): N 124.488 124.488 127.947 -3.459 RESID 44 (I): HA 4.099 4.099 4.233 -0.134 RESID 44 (I): C 176.243 176.243 174.481 1.762 RESID 44 (I): CA 59.798 59.798 60.821 -1.023 RESID 44 (I): CB 35.484 35.484 38.212 -2.728 RESID 44 (I): H 6.868 6.868 8.778 -1.910 RESID 45 (K): N 129.531 129.531 128.064 1.467 RESID 45 (K): HA 4.709 4.709 4.458 0.251 RESID 45 (K): C 176.145 176.145 175.128 1.017 RESID 45 (K): CA 54.578 54.578 55.851 -1.273 RESID 45 (K): CB 35.087 35.087 33.594 1.493 RESID 45 (K): H 9.033 9.033 8.258 0.775 RESID 46 (D): N 123.192 123.192 124.272 -1.080 RESID 46 (D): HA 4.526 4.526 4.815 -0.289 RESID 46 (D): C 177.108 177.108 175.523 1.585 RESID 46 (D): CA 53.859 53.859 52.421 1.438 RESID 46 (D): CB 42.891 42.891 43.263 -0.372 RESID 46 (D): H 8.645 8.645 8.320 0.325 RESID 47 (K): N 126.940 126.940 121.588 5.352 RESID 47 (K): HA 3.983 3.983 4.324 -0.341 RESID 47 (K): C 177.408 177.408 176.858 0.550 RESID 47 (K): CA 58.805 58.805 56.732 2.073 RESID 47 (K): CB 32.396 32.396 32.562 -0.167 RESID 47 (K): H 8.915 8.915 8.434 0.481 RESID 48 (Q): N 116.852 116.852 118.054 -1.202 RESID 48 (Q): HA 4.316 4.316 4.268 0.048 RESID 48 (Q): C 177.822 177.822 176.669 1.153 RESID 48 (Q): CA 57.946 57.946 58.460 -0.514 RESID 48 (Q): CB 29.352 29.352 29.464 -0.112 RESID 48 (Q): H 8.615 8.615 7.901 0.714 RESID 49 (T): N 108.192 108.192 112.294 -4.102 RESID 49 (T): HA 4.337 4.337 4.441 -0.104 RESID 49 (T): C 175.848 175.848 174.202 1.646 RESID 49 (T): CA 61.996 61.996 61.013 0.983 RESID 49 (T): CB 70.662 70.662 68.916 1.746 RESID 49 (T): H 8.148 8.148 8.232 -0.085 RESID 50 (Q): N 114.467 114.467 117.365 -2.898 RESID 50 (Q): HA 3.898 3.898 4.151 -0.253 RESID 50 (Q): C 174.618 174.618 174.294 0.324 RESID 50 (Q): CA 57.397 57.397 57.270 0.127 RESID 50 (Q): CB 26.124 26.124 26.792 -0.668 RESID 50 (Q): H 8.256 8.256 8.283 -0.027 RESID 51 (Q): N 116.721 116.721 113.232 3.489 RESID 51 (Q): HA 4.519 4.519 4.432 0.087 RESID 51 (Q): C 175.799 175.799 175.233 0.566 RESID 51 (Q): CA 54.428 54.428 53.590 0.838 RESID 51 (Q): CB 30.296 30.296 33.765 -3.469 RESID 51 (Q): H 7.769 7.769 7.650 0.119 RESID 52 (N): N 119.547 119.547 119.167 0.380 RESID 52 (N): HA 4.708 4.708 4.651 0.057 RESID 52 (N): C 176.894 176.894 175.760 1.134 RESID 52 (N): CA 53.998 53.998 54.006 -0.008 RESID 52 (N): CB 37.331 37.331 38.680 -1.349 RESID 52 (N): H 8.830 8.830 8.852 -0.022 RESID 53 (R): N 121.726 121.726 123.931 -2.205 RESID 53 (R): HA 4.203 4.203 4.407 -0.204 RESID 53 (R): C 176.564 176.564 176.459 0.105 RESID 53 (R): CA 57.098 57.098 56.397 0.701 RESID 53 (R): CB 30.886 30.886 30.009 0.877 RESID 53 (R): H 8.420 8.420 8.069 0.351 RESID 54 (G): N 104.268 104.268 106.514 -2.246 RESID 54 (G): C 172.016 172.016 172.977 -0.961 RESID 54 (G): CA 44.902 44.902 44.783 0.119 RESID 54 (G): H 8.700 8.700 8.549 0.151 RESID 55 (F): N 114.641 114.641 117.273 -2.632 RESID 55 (F): HA 5.969 5.969 5.099 0.870 RESID 55 (F): C 174.358 174.358 173.422 0.936 RESID 55 (F): CA 53.939 53.939 56.755 -2.816 RESID 55 (F): CB 42.087 42.087 43.331 -1.244 RESID 55 (F): H 6.721 6.721 7.500 -0.779 RESID 56 (A): N 122.120 122.120 122.711 -0.591 RESID 56 (A): HA 5.095 5.095 4.901 0.194 RESID 56 (A): C 174.558 174.558 174.882 -0.324 RESID 56 (A): CA 49.927 49.927 51.634 -1.707 RESID 56 (A): CB 22.945 22.945 22.326 0.619 RESID 56 (A): H 8.979 8.979 8.379 0.600 RESID 57 (F): N 118.763 118.763 122.379 -3.616 RESID 57 (F): HA 5.511 5.511 4.966 0.545 RESID 57 (F): C 175.516 175.516 174.911 0.605 RESID 57 (F): CA 56.253 56.253 57.555 -1.302 RESID 57 (F): CB 41.611 41.611 41.878 -0.267 RESID 57 (F): H 8.778 8.778 8.370 0.408 RESID 58 (V): N 123.023 123.023 122.519 0.504 RESID 58 (V): HA 4.781 4.781 4.553 0.228 RESID 58 (V): C 173.444 173.444 173.124 0.320 RESID 58 (V): CA 61.179 61.179 60.870 0.309 RESID 58 (V): CB 33.526 33.526 35.958 -2.432 RESID 58 (V): H 9.312 9.312 8.478 0.834 RESID 59 (Q): N 129.498 129.498 127.337 2.161 RESID 59 (Q): HA 4.888 4.888 4.901 -0.013 RESID 59 (Q): C 174.677 174.677 173.781 0.896 RESID 59 (Q): CA 55.204 55.204 54.170 1.034 RESID 59 (Q): CB 30.326 30.326 32.865 -2.539 RESID 59 (Q): H 8.907 8.907 8.942 -0.035 RESID 60 (L): N 127.718 127.718 122.997 4.721 RESID 60 (L): HA 4.862 4.862 4.696 0.166 RESID 60 (L): C 177.248 177.248 177.595 -0.347 RESID 60 (L): CA 53.243 53.243 52.266 0.977 RESID 60 (L): CB 41.995 41.995 44.716 -2.721 RESID 60 (L): H 8.774 8.774 7.762 1.012 RESID 61 (S): N 112.701 112.701 115.421 -2.720 RESID 61 (S): HA 4.192 4.192 4.084 0.108 RESID 61 (S): C 173.839 173.839 174.611 -0.772 RESID 61 (S): CA 60.890 60.890 61.191 -0.301 RESID 61 (S): CB 63.642 63.642 63.736 -0.094 RESID 61 (S): H 8.792 8.792 8.987 -0.195 RESID 62 (S): N 110.256 110.256 114.824 -4.568 RESID 62 (S): HA 4.770 4.770 4.652 0.118 RESID 62 (S): C 174.043 174.043 174.107 -0.064 RESID 62 (S): CA 56.839 56.839 57.289 -0.450 RESID 62 (S): CB 66.356 66.356 66.030 0.326 RESID 62 (S): H 7.550 7.550 7.618 -0.068 RESID 63 (A): N 125.064 125.064 123.597 1.467 RESID 63 (A): HA 4.384 4.384 4.380 0.004 RESID 63 (A): C 180.168 180.168 179.828 0.340 RESID 63 (A): CA 54.544 54.544 54.402 0.142 RESID 63 (A): CB 18.284 18.284 18.808 -0.524 RESID 63 (A): H 9.151 9.151 8.373 0.778 RESID 64 (M): N 119.416 119.416 118.901 0.515 RESID 64 (M): HA 4.270 4.270 4.211 0.059 RESID 64 (M): C 178.312 178.312 176.402 1.910 RESID 64 (M): CA 58.653 58.653 58.700 -0.047 RESID 64 (M): CB 32.010 32.010 32.055 -0.045 RESID 64 (M): H 8.423 8.423 8.385 0.038 RESID 65 (D): N 120.309 120.309 118.531 1.778 RESID 65 (D): HA 4.415 4.415 4.341 0.074 RESID 65 (D): C 179.109 179.109 178.203 0.906 RESID 65 (D): CA 57.239 57.239 58.205 -0.966 RESID 65 (D): CB 40.947 40.947 39.995 0.952 RESID 65 (D): H 7.984 7.984 8.837 -0.853 RESID 66 (A): N 122.883 122.883 121.818 1.065 RESID 66 (A): HA 4.027 4.027 4.185 -0.158 RESID 66 (A): C 178.172 178.172 179.517 -1.345 RESID 66 (A): CA 55.789 55.789 55.376 0.413 RESID 66 (A): CB 18.267 18.267 18.649 -0.382 RESID 66 (A): H 8.023 8.023 7.880 0.143 RESID 67 (S): N 112.975 112.975 114.477 -1.502 RESID 67 (S): HA 4.228 4.228 4.290 -0.062 RESID 67 (S): C 177.181 177.181 176.927 0.254 RESID 67 (S): CA 62.615 62.615 61.637 0.978 RESID 67 (S): CB 62.644 62.644 62.943 -0.299 RESID 67 (S): H 8.562 8.562 7.767 0.795 RESID 68 (Q): N 120.520 120.520 122.245 -1.725 RESID 68 (Q): HA 4.093 4.093 4.061 0.032 RESID 68 (Q): C 178.197 178.197 178.169 0.028 RESID 68 (Q): CA 58.937 58.937 58.914 0.023 RESID 68 (Q): CB 28.564 28.564 28.873 -0.309 RESID 68 (Q): H 8.175 8.175 8.400 -0.225 RESID 69 (L): N 119.631 119.631 120.993 -1.362 RESID 69 (L): HA 4.194 4.194 4.028 0.166 RESID 69 (L): C 177.898 177.898 179.221 -1.323 RESID 69 (L): CA 57.533 57.533 57.714 -0.181 RESID 69 (L): CB 40.602 40.602 41.910 -1.308 RESID 69 (L): H 7.924 7.924 8.111 -0.187 RESID 70 (L): N 119.649 119.649 117.983 1.666 RESID 70 (L): HA 3.562 3.562 3.904 -0.342 RESID 70 (L): C 177.977 177.977 178.599 -0.622 RESID 70 (L): CA 59.204 59.204 57.559 1.645 RESID 70 (L): CB 41.189 41.189 41.644 -0.455 RESID 70 (L): H 8.405 8.405 7.747 0.658 RESID 71 (Q): N 116.221 116.221 119.167 -2.946 RESID 71 (Q): HA 3.938 3.938 4.165 -0.227 RESID 71 (Q): C 179.411 179.411 178.551 0.860 RESID 71 (Q): CA 59.029 59.029 58.362 0.666 RESID 71 (Q): CB 28.425 28.425 28.788 -0.363 RESID 71 (Q): H 7.768 7.768 7.831 -0.063 RESID 72 (I): N 120.460 120.460 120.438 0.022 RESID 72 (I): HA 3.605 3.605 3.805 -0.200 RESID 72 (I): C 179.379 179.379 177.626 1.753 RESID 72 (I): CA 64.659 64.659 65.044 -0.385 RESID 72 (I): CB 38.253 38.253 38.370 -0.117 RESID 72 (I): H 7.813 7.813 8.714 -0.901 RESID 73 (L): N 117.930 117.930 118.865 -0.935 RESID 73 (L): HA 3.796 3.796 4.240 -0.444 RESID 73 (L): C 179.986 179.986 178.504 1.482 RESID 73 (L): CA 57.497 57.497 57.402 0.095 RESID 73 (L): CB 41.805 41.805 42.236 -0.431 RESID 73 (L): H 8.559 8.559 7.683 0.876 RESID 74 (Q): N 115.826 115.826 116.142 -0.316 RESID 74 (Q): HA 4.078 4.078 4.160 -0.082 RESID 74 (Q): C 177.298 177.298 176.774 0.524 RESID 74 (Q): CA 58.250 58.250 57.469 0.781 RESID 74 (Q): CB 28.302 28.302 28.903 -0.601 RESID 74 (Q): H 8.532 8.532 7.628 0.904 RESID 75 (S): N 113.277 113.277 113.908 -0.631 RESID 75 (S): HA 4.507 4.507 4.300 0.207 RESID 75 (S): C 173.692 173.692 175.389 -1.697 RESID 75 (S): CA 58.407 58.407 59.444 -1.037 RESID 75 (S): CB 64.275 64.275 63.479 0.796 RESID 75 (S): H 7.440 7.440 7.541 -0.101 RESID 76 (L): N 123.030 123.030 122.673 0.357 RESID 76 (L): HA 3.987 3.987 4.330 -0.343 RESID 76 (L): C 176.401 176.401 177.654 -1.253 RESID 76 (L): CA 56.010 56.010 54.899 1.111 RESID 76 (L): CB 42.701 42.701 42.612 0.089 RESID 76 (L): H 6.786 6.786 7.255 -0.469 RESID 77 (H): N 120.900 120.900 121.367 -0.467 RESID 77 (H): HA 4.493 4.493 4.475 0.018 RESID 77 (H): CA 53.740 53.740 58.418 -4.678 RESID 77 (H): CB 31.580 31.580 28.816 2.764 RESID 77 (H): H 8.357 8.357 8.637 -0.280 RESID 78 (P): HA 4.627 4.627 4.675 -0.048 RESID 78 (P): CA 62.448 62.448 61.635 0.813 RESID 78 (P): CB 32.844 32.844 31.389 1.455 RESID 79 (P): HA 4.231 4.231 4.170 0.061 RESID 79 (P): C 175.799 175.799 176.581 -0.782 RESID 79 (P): CA 62.624 62.624 62.810 -0.186 RESID 79 (P): CB 32.593 32.593 32.549 0.044 RESID 80 (L): N 121.651 121.651 121.992 -0.341 RESID 80 (L): HA 3.971 3.971 4.295 -0.324 RESID 80 (L): C 174.875 174.875 175.617 -0.742 RESID 80 (L): CA 56.171 56.171 54.962 1.209 RESID 80 (L): CB 42.675 42.675 42.402 0.273 RESID 80 (L): H 8.384 8.384 8.222 0.162 RESID 81 (K): N 126.172 126.172 127.837 -1.665 RESID 81 (K): HA 5.450 5.450 4.682 0.768 RESID 81 (K): C 176.310 176.310 175.252 1.058 RESID 81 (K): CA 54.328 54.328 54.926 -0.598 RESID 81 (K): CB 36.323 36.323 33.709 2.614 RESID 81 (K): H 8.042 8.042 8.397 -0.355 RESID 82 (I): N 119.954 119.954 127.252 -7.298 RESID 82 (I): HA 4.147 4.147 4.296 -0.149 RESID 82 (I): C 176.640 176.640 174.992 1.648 RESID 82 (I): CA 60.991 60.991 59.571 1.420 RESID 82 (I): CB 40.795 40.795 41.113 -0.318 RESID 82 (I): H 8.228 8.228 8.150 0.078 RESID 83 (D): N 130.602 130.602 128.769 1.833 RESID 83 (D): HA 4.362 4.362 4.358 0.004 RESID 83 (D): C 175.085 175.085 176.947 -1.862 RESID 83 (D): CA 55.748 55.748 56.465 -0.717 RESID 83 (D): CB 39.586 39.586 40.613 -1.027 RESID 83 (D): H 9.722 9.722 8.941 0.781 RESID 84 (G): N 101.547 101.547 109.682 -8.135 RESID 84 (G): C 173.949 173.949 172.732 1.217 RESID 84 (G): CA 45.247 45.247 44.961 0.286 RESID 84 (G): H 8.599 8.599 8.560 0.039 RESID 85 (K): N 120.846 120.846 117.969 2.877 RESID 85 (K): HA 4.560 4.560 4.490 0.070 RESID 85 (K): C 175.798 175.798 174.023 1.775 RESID 85 (K): CA 52.898 52.898 55.405 -2.507 RESID 85 (K): CB 32.937 32.937 33.054 -0.117 RESID 85 (K): H 7.578 7.578 8.322 -0.744 RESID 86 (T): N 119.548 119.548 115.201 4.347 RESID 86 (T): HA 4.395 4.395 4.284 0.111 RESID 86 (T): C 174.696 174.696 174.059 0.637 RESID 86 (T): CA 63.603 63.603 62.715 0.888 RESID 86 (T): CB 68.329 68.329 69.283 -0.954 RESID 86 (T): H 8.758 8.758 8.220 0.538 RESID 87 (I): N 132.086 132.086 124.936 7.150 RESID 87 (I): HA 4.528 4.528 4.269 0.259 RESID 87 (I): C 176.269 176.269 174.372 1.897 RESID 87 (I): CA 57.599 57.599 59.524 -1.925 RESID 87 (I): CB 37.170 37.170 40.701 -3.531 RESID 87 (I): H 8.407 8.407 8.965 -0.558 RESID 88 (G): N 114.226 114.226 112.726 1.500 RESID 88 (G): C 172.666 172.666 172.709 -0.043 RESID 88 (G): CA 44.208 44.208 43.534 0.674 RESID 88 (G): H 8.022 8.022 8.006 0.016 RESID 89 (V): N 119.262 119.262 118.294 0.968 RESID 89 (V): HA 5.252 5.252 4.181 1.071 RESID 89 (V): C 174.219 174.219 174.361 -0.142 RESID 89 (V): CA 59.917 59.917 60.997 -1.080 RESID 89 (V): CB 34.792 34.792 34.620 0.172 RESID 89 (V): H 8.459 8.459 8.257 0.202 RESID 90 (D): N 123.464 123.464 124.326 -0.862 RESID 90 (D): HA 4.676 4.676 4.815 -0.139 RESID 90 (D): C 175.613 175.613 174.356 1.257 RESID 90 (D): CA 52.689 52.689 52.514 0.175 RESID 90 (D): CB 44.565 44.565 44.220 0.345 RESID 90 (D): H 8.387 8.387 8.032 0.355 RESID 91 (F): N 119.869 119.869 120.758 -0.889 RESID 91 (F): HA 4.766 4.766 4.620 0.146 RESID 91 (F): C 176.387 176.387 176.450 -0.063 RESID 91 (F): CA 59.637 59.637 58.551 1.085 RESID 91 (F): CB 40.614 40.614 40.139 0.475 RESID 91 (F): H 9.207 9.207 8.286 0.921 RESID 92 (A): N 123.936 123.936 122.578 1.358 RESID 92 (A): HA 4.325 4.325 4.094 0.231 RESID 92 (A): C 176.430 176.430 176.238 0.192 RESID 92 (A): CA 52.064 52.064 52.535 -0.471 RESID 92 (A): CB 19.567 19.567 19.445 0.122 RESID 92 (A): H 8.413 8.413 8.551 -0.138 RESID 93 (K): N 121.004 121.004 117.602 3.402 RESID 93 (K): HA 4.328 4.328 4.095 0.233 RESID 93 (K): C 176.363 176.363 175.493 0.870 RESID 93 (K): CA 56.167 56.167 56.428 -0.261 RESID 93 (K): CB 33.446 33.446 32.123 1.323 RESID 93 (K): H 8.467 8.467 8.394 0.073 RESID 94 (S): N 117.296 117.296 115.346 1.950 RESID 94 (S): HA 4.324 4.324 4.537 -0.213 RESID 94 (S): C 173.081 173.081 174.017 -0.936 RESID 94 (S): CA 58.115 58.115 57.370 0.745 RESID 94 (S): CB 63.948 63.948 61.567 2.381 RESID 94 (S): H 8.294 8.294 8.199 0.095 N HA C CA CB H RESID 10 (D): -1.747 -0.290 0.408 -1.065 -0.775 -0.579 RESID 11 (T): 1.004 0.555 0.929 -0.270 -0.247 0.092 RESID 12 (I): 1.965 0.357 -0.502 -0.623 1.055 0.129 RESID 13 (I): -1.113 0.792 -2.642 -0.582 4.012 0.665 RESID 14 (L): -2.239 0.708 -0.281 -2.202 0.905 0.716 RESID 15 (R): -2.393 0.295 0.368 -0.495 0.058 1.202 RESID 16 (N): -4.964 0.018 0.536 0.394 0.427 -0.232 RESID 17 (I): -2.757 -0.432 0.965 0.576 0.176 0.622 RESID 18 (A): 0.617 -0.136 ----- 0.249 -1.011 0.573 RESID 19 (P): ----- -0.031 1.006 1.293 0.787 ----- RESID 20 (H): -6.434 -0.317 1.367 0.699 0.884 0.194 RESID 21 (T): 3.827 -0.295 0.402 1.522 -0.451 -0.601 RESID 22 (V): 0.036 0.210 1.497 -1.007 -1.051 0.366 RESID 23 (V): -0.296 -0.084 0.510 1.619 0.044 0.143 RESID 24 (D): 0.206 -0.118 -0.203 0.218 -0.087 0.204 RESID 25 (S): -1.681 -0.007 0.355 -0.571 -1.107 -0.492 RESID 26 (I): 1.300 -0.418 -1.020 3.129 0.549 -0.522 RESID 27 (M): -1.659 -0.345 0.388 0.056 -0.101 0.007 RESID 28 (T): 1.109 -0.260 0.730 1.177 0.167 0.553 RESID 29 (A): -0.553 -0.154 0.239 -0.045 0.388 -0.216 RESID 30 (L): -6.427 -0.012 -0.245 1.337 1.072 0.029 RESID 31 (S): 0.158 0.172 ----- 0.865 0.667 0.413 RESID 32 (P): ----- -0.251 -0.078 0.342 -0.908 ----- RESID 33 (Y): -4.494 0.042 -0.637 -1.999 1.196 0.395 RESID 34 (A): 2.046 -0.104 0.348 -0.223 1.932 0.256 RESID 35 (S): 0.305 -0.301 -0.674 -0.663 -1.181 0.024 RESID 36 (L): 3.131 -0.234 -1.831 0.108 1.623 -0.240 RESID 37 (A): 1.307 -0.013 0.824 -1.409 0.359 -0.012 RESID 38 (V): -3.870 0.242 ----- 0.081 -0.414 -0.210 RESID 39 (N): -0.804 -0.006 0.351 -0.062 -0.417 -0.407 RESID 40 (N): -1.248 -0.133 0.226 2.158 -0.525 -0.255 RESID 41 (I): 5.485 0.161 0.113 0.274 -1.012 0.377 RESID 42 (R): -0.019 -0.017 0.450 -0.182 -2.328 1.001 RESID 43 (L): 3.109 -0.319 -0.635 -0.279 -1.442 0.333 RESID 44 (I): -3.459 -0.134 1.762 -1.023 -2.728 -1.910 RESID 45 (K): 1.467 0.251 1.017 -1.273 1.493 0.775 RESID 46 (D): -1.080 -0.289 1.585 1.438 -0.372 0.325 RESID 47 (K): 5.352 -0.341 0.550 2.073 -0.167 0.481 RESID 48 (Q): -1.202 0.048 1.153 -0.514 -0.112 0.714 RESID 49 (T): -4.102 -0.104 1.646 0.983 1.746 -0.085 RESID 50 (Q): -2.898 -0.253 0.324 0.127 -0.668 -0.027 RESID 51 (Q): 3.489 0.087 0.566 0.838 -3.469 0.119 RESID 52 (N): 0.380 0.057 1.134 -0.008 -1.349 -0.022 RESID 53 (R): -2.205 -0.204 0.105 0.701 0.877 0.351 RESID 54 (G): -2.246 ----- -0.961 0.119 ----- 0.151 RESID 55 (F): -2.632 0.870 0.936 -2.816 -1.244 -0.779 RESID 56 (A): -0.591 0.194 -0.324 -1.707 0.619 0.600 RESID 57 (F): -3.616 0.545 0.605 -1.302 -0.267 0.408 RESID 58 (V): 0.504 0.228 0.320 0.309 -2.432 0.834 RESID 59 (Q): 2.161 -0.013 0.896 1.034 -2.539 -0.035 RESID 60 (L): 4.721 0.166 -0.347 0.977 -2.721 1.012 RESID 61 (S): -2.720 0.108 -0.772 -0.301 -0.094 -0.195 RESID 62 (S): -4.568 0.118 -0.064 -0.450 0.326 -0.068 RESID 63 (A): 1.467 0.004 0.340 0.142 -0.524 0.778 RESID 64 (M): 0.515 0.059 1.910 -0.047 -0.045 0.038 RESID 65 (D): 1.778 0.074 0.906 -0.966 0.952 -0.853 RESID 66 (A): 1.065 -0.158 -1.345 0.413 -0.382 0.143 RESID 67 (S): -1.502 -0.062 0.254 0.978 -0.299 0.795 RESID 68 (Q): -1.725 0.032 0.028 0.023 -0.309 -0.225 RESID 69 (L): -1.362 0.166 -1.323 -0.181 -1.308 -0.187 RESID 70 (L): 1.666 -0.342 -0.622 1.645 -0.455 0.658 RESID 71 (Q): -2.946 -0.227 0.860 0.666 -0.363 -0.063 RESID 72 (I): 0.022 -0.200 1.753 -0.385 -0.117 -0.901 RESID 73 (L): -0.935 -0.444 1.482 0.095 -0.431 0.876 RESID 74 (Q): -0.316 -0.082 0.524 0.781 -0.601 0.904 RESID 75 (S): -0.631 0.207 -1.697 -1.037 0.796 -0.101 RESID 76 (L): 0.357 -0.343 -1.253 1.111 0.089 -0.469 RESID 77 (H): -0.467 0.018 ----- -4.678 2.764 -0.280 RESID 78 (P): ----- -0.048 ----- 0.813 1.455 ----- RESID 79 (P): ----- 0.061 -0.782 -0.186 0.044 ----- RESID 80 (L): -0.341 -0.324 -0.742 1.209 0.273 0.162 RESID 81 (K): -1.665 0.768 1.058 -0.598 2.614 -0.355 RESID 82 (I): -7.298 -0.149 1.648 1.420 -0.318 0.078 RESID 83 (D): 1.833 0.004 -1.862 -0.717 -1.027 0.781 RESID 84 (G): -8.135 ----- 1.217 0.286 ----- 0.039 RESID 85 (K): 2.877 0.070 1.775 -2.507 -0.117 -0.744 RESID 86 (T): 4.347 0.111 0.637 0.888 -0.954 0.538 RESID 87 (I): 7.150 0.259 1.897 -1.925 -3.531 -0.558 RESID 88 (G): 1.500 ----- -0.043 0.674 ----- 0.016 RESID 89 (V): 0.968 1.071 -0.142 -1.080 0.172 0.202 RESID 90 (D): -0.862 -0.139 1.257 0.175 0.345 0.355 RESID 91 (F): -0.889 0.146 -0.063 1.085 0.475 0.921 RESID 92 (A): 1.358 0.231 0.192 -0.471 0.122 -0.138 RESID 93 (K): 3.402 0.233 0.870 -0.261 1.323 0.073 RESID 94 (S): 1.950 -0.213 -0.936 0.745 2.381 0.095 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 82 Average Difference: 0.323 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 89 Average Difference: -0.022 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 81 Average Difference: -0.269 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 86 Average Difference: -0.015 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 83 Average Difference: 0.104 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 82 Average Difference: -0.123 +/- 0.523 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 119.812 1.459 RESID 9 (M): HA 4.547 4.547 4.327 0.220 RESID 9 (M): C 174.609 174.609 175.752 -1.143 RESID 9 (M): CA 55.517 55.517 56.153 -0.636 RESID 9 (M): CB 31.700 31.700 32.935 -1.235 RESID 9 (M): H 8.419 8.419 8.499 -0.080 RESID 10 (D): N 117.304 117.304 116.152 1.152 RESID 10 (D): HA 4.451 4.451 4.888 -0.437 RESID 10 (D): C 174.682 174.682 174.886 -0.204 RESID 10 (D): CA 53.247 53.247 53.707 -0.460 RESID 10 (D): CB 40.774 40.774 42.433 -1.659 RESID 10 (D): H 7.942 7.942 8.806 -0.864 RESID 11 (T): N 114.819 114.819 114.504 0.315 RESID 11 (T): HA 5.468 5.468 4.773 0.695 RESID 11 (T): C 173.587 173.587 172.666 0.921 RESID 11 (T): CA 61.643 61.643 62.462 -0.818 RESID 11 (T): CB 71.689 71.689 71.610 0.079 RESID 11 (T): H 7.761 7.761 7.752 0.009 RESID 12 (I): N 123.626 123.626 121.770 1.856 RESID 12 (I): HA 4.938 4.938 4.706 0.232 RESID 12 (I): C 173.746 173.746 173.258 0.488 RESID 12 (I): CA 59.086 59.086 59.611 -0.525 RESID 12 (I): CB 41.001 41.001 40.168 0.833 RESID 12 (I): H 9.118 9.118 8.618 0.500 RESID 13 (I): N 123.263 123.263 123.032 0.231 RESID 13 (I): HA 5.166 5.166 4.351 0.815 RESID 13 (I): C 172.943 172.943 173.988 -1.045 RESID 13 (I): CA 58.488 58.488 58.559 -0.070 RESID 13 (I): CB 41.991 41.991 41.514 0.477 RESID 13 (I): H 9.259 9.259 8.232 1.027 RESID 14 (L): N 125.686 125.686 125.142 0.544 RESID 14 (L): HA 5.174 5.174 4.588 0.586 RESID 14 (L): C 175.794 175.794 175.165 0.629 RESID 14 (L): CA 52.268 52.268 53.054 -0.786 RESID 14 (L): CB 43.162 43.162 43.154 0.008 RESID 14 (L): H 8.827 8.827 7.839 0.988 RESID 15 (R): N 120.289 120.289 120.116 0.173 RESID 15 (R): HA 5.032 5.032 3.579 1.453 RESID 15 (R): C 175.757 175.757 174.893 0.864 RESID 15 (R): CA 54.728 54.728 54.658 0.070 RESID 15 (R): CB 33.973 33.973 33.837 0.136 RESID 15 (R): H 9.098 9.098 7.671 1.427 RESID 16 (N): N 115.598 115.598 119.744 -4.146 RESID 16 (N): HA 4.328 4.328 4.373 -0.045 RESID 16 (N): C 174.269 174.269 173.231 1.038 RESID 16 (N): CA 54.080 54.080 53.819 0.261 RESID 16 (N): CB 38.181 38.181 37.764 0.417 RESID 16 (N): H 8.272 8.272 8.262 0.010 RESID 17 (I): N 116.192 116.192 119.975 -3.783 RESID 17 (I): HA 3.771 3.771 4.201 -0.430 RESID 17 (I): C 176.869 176.869 175.573 1.296 RESID 17 (I): CA 59.405 59.405 58.785 0.620 RESID 17 (I): CB 37.678 37.678 37.062 0.616 RESID 17 (I): H 7.647 7.647 7.186 0.461 RESID 18 (A): N 131.511 131.511 131.729 -0.218 RESID 18 (A): HA 4.320 4.320 4.427 -0.107 RESID 18 (A): CA 51.027 51.027 51.285 -0.258 RESID 18 (A): CB 17.020 17.020 18.257 -1.237 RESID 18 (A): H 9.199 9.199 8.682 0.517 RESID 19 (P): HA 4.342 4.342 4.388 -0.046 RESID 19 (P): C 176.909 176.909 176.043 0.866 RESID 19 (P): CA 65.557 65.557 64.469 1.088 RESID 19 (P): CB 32.463 32.463 31.644 0.819 RESID 20 (H): N 109.918 109.918 116.948 -7.030 RESID 20 (H): HA 4.777 4.777 4.883 -0.106 RESID 20 (H): C 175.678 175.678 174.462 1.216 RESID 20 (H): CA 55.177 55.177 54.593 0.584 RESID 20 (H): CB 30.529 30.529 29.546 0.983 RESID 20 (H): H 7.984 7.984 7.965 0.019 RESID 21 (T): N 121.160 121.160 118.093 3.067 RESID 21 (T): HA 4.070 4.070 4.365 -0.295 RESID 21 (T): C 174.076 174.076 173.441 0.635 RESID 21 (T): CA 64.336 64.336 62.751 1.585 RESID 21 (T): CB 69.361 69.361 69.451 -0.090 RESID 21 (T): H 6.827 6.827 7.532 -0.705 RESID 22 (V): N 119.483 119.483 119.088 0.395 RESID 22 (V): HA 4.720 4.720 4.593 0.127 RESID 22 (V): C 177.937 177.937 176.312 1.625 RESID 22 (V): CA 58.985 58.985 59.812 -0.827 RESID 22 (V): CB 34.028 34.028 35.298 -1.270 RESID 22 (V): H 8.304 8.304 8.017 0.287 RESID 23 (V): N 122.330 122.330 122.757 -0.427 RESID 23 (V): HA 3.476 3.476 3.603 -0.127 RESID 23 (V): C 177.840 177.840 177.373 0.467 RESID 23 (V): CA 67.171 67.171 65.704 1.467 RESID 23 (V): CB 31.654 31.654 31.796 -0.141 RESID 23 (V): H 8.860 8.860 8.729 0.131 RESID 24 (D): N 118.929 118.929 119.070 -0.141 RESID 24 (D): HA 4.324 4.324 4.391 -0.067 RESID 24 (D): C 178.139 178.139 178.375 -0.236 RESID 24 (D): CA 57.508 57.508 57.545 -0.037 RESID 24 (D): CB 40.618 40.618 40.645 -0.027 RESID 24 (D): H 8.798 8.798 8.630 0.168 RESID 25 (S): N 113.808 113.808 115.479 -1.671 RESID 25 (S): HA 4.343 4.343 4.325 0.018 RESID 25 (S): C 177.038 177.038 176.729 0.309 RESID 25 (S): CA 61.002 61.002 61.342 -0.340 RESID 25 (S): CB 62.116 62.116 62.978 -0.862 RESID 25 (S): H 7.522 7.522 7.595 -0.073 RESID 26 (I): N 122.519 122.519 121.894 0.625 RESID 26 (I): HA 3.580 3.580 3.728 -0.148 RESID 26 (I): C 176.635 176.635 178.059 -1.424 RESID 26 (I): CA 65.165 65.165 64.538 0.627 RESID 26 (I): CB 37.504 37.504 37.116 0.388 RESID 26 (I): H 7.360 7.360 7.979 -0.619 RESID 27 (M): N 118.314 118.314 119.145 -0.831 RESID 27 (M): HA 3.923 3.923 4.225 -0.302 RESID 27 (M): C 179.299 179.299 178.155 1.144 RESID 27 (M): CA 58.969 58.969 58.946 0.023 RESID 27 (M): CB 31.962 31.962 32.281 -0.319 RESID 27 (M): H 8.071 8.071 7.755 0.316 RESID 28 (T): N 115.656 115.656 112.994 2.662 RESID 28 (T): HA 3.909 3.909 4.185 -0.276 RESID 28 (T): C 176.593 176.593 176.198 0.395 RESID 28 (T): CA 66.572 66.572 65.413 1.159 RESID 28 (T): CB 68.691 68.691 68.854 -0.163 RESID 28 (T): H 8.495 8.495 7.653 0.842 RESID 29 (A): N 122.758 122.758 123.264 -0.506 RESID 29 (A): HA 4.206 4.206 4.341 -0.135 RESID 29 (A): C 178.294 178.294 177.963 0.331 RESID 29 (A): CA 54.413 54.413 54.447 -0.034 RESID 29 (A): CB 19.139 19.139 19.056 0.083 RESID 29 (A): H 7.502 7.502 8.358 -0.856 RESID 30 (L): N 111.753 111.753 118.300 -6.547 RESID 30 (L): HA 4.626 4.626 4.573 0.053 RESID 30 (L): C 177.647 177.647 178.497 -0.850 RESID 30 (L): CA 55.298 55.298 54.363 0.935 RESID 30 (L): CB 43.136 43.136 42.103 1.033 RESID 30 (L): H 7.632 7.632 7.723 -0.091 RESID 31 (S): N 117.879 117.879 118.140 -0.261 RESID 31 (S): HA 4.593 4.593 4.534 0.059 RESID 31 (S): CA 62.769 62.769 61.770 0.999 RESID 31 (S): CB 63.014 63.014 62.352 0.662 RESID 31 (S): H 7.959 7.959 7.704 0.255 RESID 32 (P): HA 4.167 4.167 4.373 -0.206 RESID 32 (P): C 176.529 176.529 176.388 0.141 RESID 32 (P): CA 64.668 64.668 64.294 0.373 RESID 32 (P): CB 30.522 30.522 31.450 -0.928 RESID 33 (Y): N 113.088 113.088 117.305 -4.217 RESID 33 (Y): HA 4.619 4.619 4.615 0.004 RESID 33 (Y): C 174.870 174.870 175.237 -0.367 RESID 33 (Y): CA 56.724 56.724 58.451 -1.727 RESID 33 (Y): CB 40.679 40.679 39.623 1.056 RESID 33 (Y): H 7.763 7.763 7.295 0.468 RESID 34 (A): N 120.153 120.153 117.433 2.720 RESID 34 (A): HA 4.475 4.475 4.491 -0.016 RESID 34 (A): C 174.951 174.951 174.434 0.517 RESID 34 (A): CA 51.497 51.497 51.979 -0.482 RESID 34 (A): CB 22.465 22.465 20.181 2.284 RESID 34 (A): H 7.893 7.893 7.968 -0.075 RESID 35 (S): N 116.020 116.020 115.425 0.595 RESID 35 (S): HA 4.552 4.552 4.906 -0.354 RESID 35 (S): C 173.636 173.636 174.284 -0.648 RESID 35 (S): CA 57.074 57.074 57.694 -0.620 RESID 35 (S): CB 62.425 62.425 63.543 -1.118 RESID 35 (S): H 8.524 8.524 8.552 -0.028 RESID 36 (L): N 126.128 126.128 123.846 2.282 RESID 36 (L): HA 4.612 4.612 4.860 -0.248 RESID 36 (L): C 174.412 174.412 175.907 -1.495 RESID 36 (L): CA 53.671 53.671 53.257 0.414 RESID 36 (L): CB 44.941 44.941 43.232 1.709 RESID 36 (L): H 8.087 8.087 8.296 -0.209 RESID 37 (A): N 122.973 122.973 122.092 0.881 RESID 37 (A): HA 4.713 4.713 4.719 -0.006 RESID 37 (A): C 178.657 178.657 177.732 0.925 RESID 37 (A): CA 50.220 50.220 51.086 -0.866 RESID 37 (A): CB 21.462 21.462 21.629 -0.167 RESID 37 (A): H 8.295 8.295 8.353 -0.058 RESID 38 (V): N 120.371 120.371 123.993 -3.622 RESID 38 (V): HA 3.790 3.790 3.586 0.204 RESID 38 (V): CA 66.004 66.004 65.140 0.864 RESID 38 (V): CB 31.690 31.690 31.595 0.095 RESID 38 (V): H 8.650 8.650 8.775 -0.125 RESID 39 (N): N 114.240 114.240 114.089 0.151 RESID 39 (N): HA 4.614 4.614 4.611 0.003 RESID 39 (N): C 175.715 175.715 175.231 0.484 RESID 39 (N): CA 54.439 54.439 54.268 0.171 RESID 39 (N): CB 37.464 37.464 38.369 -0.905 RESID 39 (N): H 8.091 8.091 8.435 -0.344 RESID 40 (N): N 116.388 116.388 116.090 0.298 RESID 40 (N): HA 4.864 4.864 4.891 -0.027 RESID 40 (N): C 173.459 173.459 173.686 -0.227 RESID 40 (N): CA 54.519 54.519 52.586 1.933 RESID 40 (N): CB 40.087 40.087 40.791 -0.704 RESID 40 (N): H 8.132 8.132 8.223 -0.091 RESID 41 (I): N 119.763 119.763 114.670 5.093 RESID 41 (I): HA 4.869 4.869 4.839 0.030 RESID 41 (I): C 174.445 174.445 174.516 -0.071 RESID 41 (I): CA 60.182 60.182 59.727 0.455 RESID 41 (I): CB 39.408 39.408 40.675 -1.267 RESID 41 (I): H 7.685 7.685 7.260 0.425 RESID 42 (R): N 126.605 126.605 125.645 0.960 RESID 42 (R): HA 4.734 4.734 4.723 0.011 RESID 42 (R): C 174.592 174.592 174.091 0.501 RESID 42 (R): CA 54.692 54.692 54.697 -0.005 RESID 42 (R): CB 32.280 32.280 34.703 -2.422 RESID 42 (R): H 9.212 9.212 8.492 0.720 RESID 43 (L): N 127.710 127.710 125.883 1.827 RESID 43 (L): HA 4.319 4.319 4.740 -0.421 RESID 43 (L): C 175.289 175.289 175.664 -0.375 RESID 43 (L): CA 54.011 54.011 53.330 0.681 RESID 43 (L): CB 43.209 43.209 43.484 -0.275 RESID 43 (L): H 8.903 8.903 8.774 0.129 RESID 44 (I): N 124.488 124.488 127.650 -3.162 RESID 44 (I): HA 4.099 4.099 4.165 -0.066 RESID 44 (I): C 176.243 176.243 173.989 2.254 RESID 44 (I): CA 59.798 59.798 61.731 -1.933 RESID 44 (I): CB 35.484 35.484 37.794 -2.310 RESID 44 (I): H 6.868 6.868 8.895 -2.027 RESID 45 (K): N 129.531 129.531 126.431 3.100 RESID 45 (K): HA 4.709 4.709 4.925 -0.216 RESID 45 (K): C 176.145 176.145 174.952 1.193 RESID 45 (K): CA 54.578 54.578 54.342 0.236 RESID 45 (K): CB 35.087 35.087 35.417 -0.330 RESID 45 (K): H 9.033 9.033 7.854 1.179 RESID 46 (D): N 123.192 123.192 122.769 0.423 RESID 46 (D): HA 4.526 4.526 4.776 -0.250 RESID 46 (D): C 177.108 177.108 175.521 1.587 RESID 46 (D): CA 53.859 53.859 52.353 1.506 RESID 46 (D): CB 42.891 42.891 43.809 -0.918 RESID 46 (D): H 8.645 8.645 8.683 -0.038 RESID 47 (K): N 126.940 126.940 119.624 7.316 RESID 47 (K): HA 3.983 3.983 4.146 -0.163 RESID 47 (K): C 177.408 177.408 177.398 0.010 RESID 47 (K): CA 58.805 58.805 58.201 0.604 RESID 47 (K): CB 32.396 32.396 32.576 -0.180 RESID 47 (K): H 8.915 8.915 8.509 0.406 RESID 48 (Q): N 116.852 116.852 117.710 -0.858 RESID 48 (Q): HA 4.316 4.316 4.179 0.137 RESID 48 (Q): C 177.822 177.822 176.803 1.019 RESID 48 (Q): CA 57.946 57.946 58.314 -0.368 RESID 48 (Q): CB 29.352 29.352 29.188 0.164 RESID 48 (Q): H 8.615 8.615 8.048 0.567 RESID 49 (T): N 108.192 108.192 110.570 -2.378 RESID 49 (T): HA 4.337 4.337 4.479 -0.142 RESID 49 (T): C 175.848 175.848 173.716 2.132 RESID 49 (T): CA 61.996 61.996 61.069 0.927 RESID 49 (T): CB 70.662 70.662 69.972 0.690 RESID 49 (T): H 8.148 8.148 7.730 0.418 RESID 50 (Q): N 114.467 114.467 116.847 -2.380 RESID 50 (Q): HA 3.898 3.898 3.995 -0.097 RESID 50 (Q): C 174.618 174.618 175.080 -0.462 RESID 50 (Q): CA 57.397 57.397 57.630 -0.233 RESID 50 (Q): CB 26.124 26.124 26.386 -0.262 RESID 50 (Q): H 8.256 8.256 8.036 0.220 RESID 51 (Q): N 116.721 116.721 114.747 1.974 RESID 51 (Q): HA 4.519 4.519 4.499 0.020 RESID 51 (Q): C 175.799 175.799 174.760 1.039 RESID 51 (Q): CA 54.428 54.428 53.526 0.902 RESID 51 (Q): CB 30.296 30.296 33.696 -3.400 RESID 51 (Q): H 7.769 7.769 7.668 0.101 RESID 52 (N): N 119.547 119.547 119.133 0.414 RESID 52 (N): HA 4.708 4.708 4.599 0.109 RESID 52 (N): C 176.894 176.894 175.834 1.060 RESID 52 (N): CA 53.998 53.998 54.335 -0.337 RESID 52 (N): CB 37.331 37.331 38.536 -1.205 RESID 52 (N): H 8.830 8.830 8.859 -0.029 RESID 53 (R): N 121.726 121.726 123.435 -1.709 RESID 53 (R): HA 4.203 4.203 4.513 -0.310 RESID 53 (R): C 176.564 176.564 176.597 -0.033 RESID 53 (R): CA 57.098 57.098 55.093 2.005 RESID 53 (R): CB 30.886 30.886 28.730 2.156 RESID 53 (R): H 8.420 8.420 8.455 -0.035 RESID 54 (G): N 104.268 104.268 107.525 -3.257 RESID 54 (G): C 172.016 172.016 173.734 -1.718 RESID 54 (G): CA 44.902 44.902 45.478 -0.576 RESID 54 (G): H 8.700 8.700 7.980 0.720 RESID 55 (F): N 114.641 114.641 118.405 -3.764 RESID 55 (F): HA 5.969 5.969 4.705 1.264 RESID 55 (F): C 174.358 174.358 173.063 1.295 RESID 55 (F): CA 53.939 53.939 57.714 -3.775 RESID 55 (F): CB 42.087 42.087 43.605 -1.518 RESID 55 (F): H 6.721 6.721 7.625 -0.904 RESID 56 (A): N 122.120 122.120 121.618 0.502 RESID 56 (A): HA 5.095 5.095 4.718 0.377 RESID 56 (A): C 174.558 174.558 174.779 -0.221 RESID 56 (A): CA 49.927 49.927 51.282 -1.355 RESID 56 (A): CB 22.945 22.945 22.535 0.410 RESID 56 (A): H 8.979 8.979 8.035 0.944 RESID 57 (F): N 118.763 118.763 119.355 -0.592 RESID 57 (F): HA 5.511 5.511 4.866 0.645 RESID 57 (F): C 175.516 175.516 174.068 1.448 RESID 57 (F): CA 56.253 56.253 57.589 -1.336 RESID 57 (F): CB 41.611 41.611 43.545 -1.934 RESID 57 (F): H 8.778 8.778 8.304 0.474 RESID 58 (V): N 123.023 123.023 122.215 0.808 RESID 58 (V): HA 4.781 4.781 4.554 0.227 RESID 58 (V): C 173.444 173.444 173.498 -0.054 RESID 58 (V): CA 61.179 61.179 60.690 0.489 RESID 58 (V): CB 33.526 33.526 34.318 -0.792 RESID 58 (V): H 9.312 9.312 8.561 0.751 RESID 59 (Q): N 129.498 129.498 124.652 4.846 RESID 59 (Q): HA 4.888 4.888 4.728 0.160 RESID 59 (Q): C 174.677 174.677 173.953 0.724 RESID 59 (Q): CA 55.204 55.204 54.426 0.778 RESID 59 (Q): CB 30.326 30.326 32.347 -2.021 RESID 59 (Q): H 8.907 8.907 8.313 0.594 RESID 60 (L): N 127.718 127.718 123.185 4.533 RESID 60 (L): HA 4.862 4.862 4.721 0.141 RESID 60 (L): C 177.248 177.248 177.688 -0.440 RESID 60 (L): CA 53.243 53.243 52.565 0.678 RESID 60 (L): CB 41.995 41.995 44.374 -2.379 RESID 60 (L): H 8.774 8.774 7.817 0.957 RESID 61 (S): N 112.701 112.701 116.027 -3.326 RESID 61 (S): HA 4.192 4.192 4.196 -0.004 RESID 61 (S): C 173.839 173.839 174.865 -1.026 RESID 61 (S): CA 60.890 60.890 60.055 0.835 RESID 61 (S): CB 63.642 63.642 63.930 -0.288 RESID 61 (S): H 8.792 8.792 8.897 -0.105 RESID 62 (S): N 110.256 110.256 115.721 -5.465 RESID 62 (S): HA 4.770 4.770 4.755 0.015 RESID 62 (S): C 174.043 174.043 173.551 0.492 RESID 62 (S): CA 56.839 56.839 57.402 -0.563 RESID 62 (S): CB 66.356 66.356 65.956 0.400 RESID 62 (S): H 7.550 7.550 7.713 -0.163 RESID 63 (A): N 125.064 125.064 122.933 2.131 RESID 63 (A): HA 4.384 4.384 4.231 0.153 RESID 63 (A): C 180.168 180.168 178.765 1.403 RESID 63 (A): CA 54.544 54.544 54.491 0.053 RESID 63 (A): CB 18.284 18.284 18.768 -0.484 RESID 63 (A): H 9.151 9.151 8.476 0.675 RESID 64 (M): N 119.416 119.416 112.926 6.490 RESID 64 (M): HA 4.270 4.270 4.536 -0.266 RESID 64 (M): C 178.312 178.312 176.296 2.016 RESID 64 (M): CA 58.653 58.653 57.571 1.082 RESID 64 (M): CB 32.010 32.010 32.290 -0.280 RESID 64 (M): H 8.423 8.423 7.977 0.446 RESID 65 (D): N 120.309 120.309 120.019 0.290 RESID 65 (D): HA 4.415 4.415 4.494 -0.079 RESID 65 (D): C 179.109 179.109 177.553 1.556 RESID 65 (D): CA 57.239 57.239 57.005 0.233 RESID 65 (D): CB 40.947 40.947 39.926 1.021 RESID 65 (D): H 7.984 7.984 8.727 -0.743 RESID 66 (A): N 122.883 122.883 122.160 0.723 RESID 66 (A): HA 4.027 4.027 4.246 -0.219 RESID 66 (A): C 178.172 178.172 179.426 -1.254 RESID 66 (A): CA 55.789 55.789 55.371 0.418 RESID 66 (A): CB 18.267 18.267 18.775 -0.508 RESID 66 (A): H 8.023 8.023 7.317 0.706 RESID 67 (S): N 112.975 112.975 114.906 -1.931 RESID 67 (S): HA 4.228 4.228 4.301 -0.073 RESID 67 (S): C 177.181 177.181 176.840 0.341 RESID 67 (S): CA 62.615 62.615 61.755 0.860 RESID 67 (S): CB 62.644 62.644 62.248 0.396 RESID 67 (S): H 8.562 8.562 8.217 0.345 RESID 68 (Q): N 120.520 120.520 122.389 -1.869 RESID 68 (Q): HA 4.093 4.093 4.060 0.033 RESID 68 (Q): C 178.197 178.197 178.366 -0.169 RESID 68 (Q): CA 58.937 58.937 59.039 -0.102 RESID 68 (Q): CB 28.564 28.564 28.661 -0.097 RESID 68 (Q): H 8.175 8.175 7.754 0.421 RESID 69 (L): N 119.631 119.631 120.371 -0.740 RESID 69 (L): HA 4.194 4.194 4.091 0.103 RESID 69 (L): C 177.898 177.898 179.283 -1.385 RESID 69 (L): CA 57.533 57.533 57.369 0.164 RESID 69 (L): CB 40.602 40.602 41.913 -1.311 RESID 69 (L): H 7.924 7.924 7.702 0.222 RESID 70 (L): N 119.649 119.649 119.715 -0.066 RESID 70 (L): HA 3.562 3.562 3.881 -0.319 RESID 70 (L): C 177.977 177.977 178.668 -0.691 RESID 70 (L): CA 59.204 59.204 57.502 1.702 RESID 70 (L): CB 41.189 41.189 41.733 -0.544 RESID 70 (L): H 8.405 8.405 7.777 0.628 RESID 71 (Q): N 116.221 116.221 119.124 -2.903 RESID 71 (Q): HA 3.938 3.938 4.156 -0.218 RESID 71 (Q): C 179.411 179.411 178.642 0.769 RESID 71 (Q): CA 59.029 59.029 58.385 0.644 RESID 71 (Q): CB 28.425 28.425 28.977 -0.551 RESID 71 (Q): H 7.768 7.768 8.467 -0.699 RESID 72 (I): N 120.460 120.460 120.449 0.011 RESID 72 (I): HA 3.605 3.605 3.787 -0.182 RESID 72 (I): C 179.379 179.379 177.696 1.683 RESID 72 (I): CA 64.659 64.659 64.988 -0.329 RESID 72 (I): CB 38.253 38.253 38.362 -0.109 RESID 72 (I): H 7.813 7.813 8.675 -0.862 RESID 73 (L): N 117.930 117.930 118.975 -1.045 RESID 73 (L): HA 3.796 3.796 4.171 -0.375 RESID 73 (L): C 179.986 179.986 178.414 1.572 RESID 73 (L): CA 57.497 57.497 57.464 0.033 RESID 73 (L): CB 41.805 41.805 42.155 -0.350 RESID 73 (L): H 8.559 8.559 7.511 1.048 RESID 74 (Q): N 115.826 115.826 116.106 -0.280 RESID 74 (Q): HA 4.078 4.078 4.194 -0.116 RESID 74 (Q): C 177.298 177.298 176.860 0.438 RESID 74 (Q): CA 58.250 58.250 57.410 0.840 RESID 74 (Q): CB 28.302 28.302 28.823 -0.521 RESID 74 (Q): H 8.532 8.532 7.585 0.947 RESID 75 (S): N 113.277 113.277 113.592 -0.315 RESID 75 (S): HA 4.507 4.507 4.341 0.166 RESID 75 (S): C 173.692 173.692 175.178 -1.486 RESID 75 (S): CA 58.407 58.407 59.964 -1.557 RESID 75 (S): CB 64.275 64.275 63.716 0.559 RESID 75 (S): H 7.440 7.440 7.619 -0.179 RESID 76 (L): N 123.030 123.030 121.796 1.234 RESID 76 (L): HA 3.987 3.987 4.312 -0.325 RESID 76 (L): C 176.401 176.401 177.690 -1.289 RESID 76 (L): CA 56.010 56.010 55.151 0.859 RESID 76 (L): CB 42.701 42.701 42.621 0.080 RESID 76 (L): H 6.786 6.786 7.220 -0.434 RESID 77 (H): N 120.900 120.900 120.748 0.152 RESID 77 (H): HA 4.493 4.493 4.484 0.009 RESID 77 (H): CA 53.740 53.740 57.956 -4.216 RESID 77 (H): CB 31.580 31.580 28.648 2.932 RESID 77 (H): H 8.357 8.357 8.560 -0.203 RESID 78 (P): HA 4.627 4.627 4.672 -0.045 RESID 78 (P): CA 62.448 62.448 61.628 0.820 RESID 78 (P): CB 32.844 32.844 31.338 1.506 RESID 79 (P): HA 4.231 4.231 4.158 0.073 RESID 79 (P): C 175.799 175.799 176.526 -0.727 RESID 79 (P): CA 62.624 62.624 62.861 -0.237 RESID 79 (P): CB 32.593 32.593 32.521 0.072 RESID 80 (L): N 121.651 121.651 122.076 -0.425 RESID 80 (L): HA 3.971 3.971 4.309 -0.338 RESID 80 (L): C 174.875 174.875 175.723 -0.848 RESID 80 (L): CA 56.171 56.171 54.886 1.285 RESID 80 (L): CB 42.675 42.675 42.621 0.054 RESID 80 (L): H 8.384 8.384 8.209 0.175 RESID 81 (K): N 126.172 126.172 127.537 -1.365 RESID 81 (K): HA 5.450 5.450 4.574 0.876 RESID 81 (K): C 176.310 176.310 174.892 1.418 RESID 81 (K): CA 54.328 54.328 54.673 -0.345 RESID 81 (K): CB 36.323 36.323 34.087 2.236 RESID 81 (K): H 8.042 8.042 8.420 -0.378 RESID 82 (I): N 119.954 119.954 126.441 -6.487 RESID 82 (I): HA 4.147 4.147 4.244 -0.097 RESID 82 (I): C 176.640 176.640 174.937 1.703 RESID 82 (I): CA 60.991 60.991 59.346 1.645 RESID 82 (I): CB 40.795 40.795 40.898 -0.103 RESID 82 (I): H 8.228 8.228 8.064 0.164 RESID 83 (D): N 130.602 130.602 128.825 1.777 RESID 83 (D): HA 4.362 4.362 4.346 0.016 RESID 83 (D): C 175.085 175.085 176.700 -1.615 RESID 83 (D): CA 55.748 55.748 56.383 -0.635 RESID 83 (D): CB 39.586 39.586 40.464 -0.878 RESID 83 (D): H 9.722 9.722 8.842 0.880 RESID 84 (G): N 101.547 101.547 109.795 -8.248 RESID 84 (G): C 173.949 173.949 172.822 1.127 RESID 84 (G): CA 45.247 45.247 45.003 0.244 RESID 84 (G): H 8.599 8.599 8.441 0.158 RESID 85 (K): N 120.846 120.846 118.486 2.360 RESID 85 (K): HA 4.560 4.560 4.607 -0.047 RESID 85 (K): C 175.798 175.798 173.971 1.827 RESID 85 (K): CA 52.898 52.898 55.237 -2.339 RESID 85 (K): CB 32.937 32.937 33.608 -0.671 RESID 85 (K): H 7.578 7.578 8.070 -0.492 RESID 86 (T): N 119.548 119.548 115.313 4.235 RESID 86 (T): HA 4.395 4.395 4.191 0.204 RESID 86 (T): C 174.696 174.696 174.170 0.526 RESID 86 (T): CA 63.603 63.603 63.187 0.416 RESID 86 (T): CB 68.329 68.329 69.116 -0.787 RESID 86 (T): H 8.758 8.758 8.238 0.520 RESID 87 (I): N 132.086 132.086 125.015 7.071 RESID 87 (I): HA 4.528 4.528 4.152 0.376 RESID 87 (I): C 176.269 176.269 174.365 1.904 RESID 87 (I): CA 57.599 57.599 59.624 -2.025 RESID 87 (I): CB 37.170 37.170 40.393 -3.223 RESID 87 (I): H 8.407 8.407 9.000 -0.593 RESID 88 (G): N 114.226 114.226 112.784 1.442 RESID 88 (G): C 172.666 172.666 172.464 0.202 RESID 88 (G): CA 44.208 44.208 43.747 0.461 RESID 88 (G): H 8.022 8.022 7.983 0.039 RESID 89 (V): N 119.262 119.262 119.171 0.091 RESID 89 (V): HA 5.252 5.252 4.477 0.775 RESID 89 (V): C 174.219 174.219 174.351 -0.132 RESID 89 (V): CA 59.917 59.917 60.294 -0.377 RESID 89 (V): CB 34.792 34.792 34.601 0.191 RESID 89 (V): H 8.459 8.459 8.307 0.152 RESID 90 (D): N 123.464 123.464 123.996 -0.532 RESID 90 (D): HA 4.676 4.676 4.731 -0.055 RESID 90 (D): C 175.613 175.613 174.770 0.843 RESID 90 (D): CA 52.689 52.689 53.093 -0.404 RESID 90 (D): CB 44.565 44.565 43.880 0.685 RESID 90 (D): H 8.387 8.387 8.219 0.168 RESID 91 (F): N 119.869 119.869 119.243 0.626 RESID 91 (F): HA 4.766 4.766 4.502 0.264 RESID 91 (F): C 176.387 176.387 176.442 -0.055 RESID 91 (F): CA 59.637 59.637 58.907 0.730 RESID 91 (F): CB 40.614 40.614 40.325 0.289 RESID 91 (F): H 9.207 9.207 8.441 0.766 RESID 92 (A): N 123.936 123.936 125.177 -1.241 RESID 92 (A): HA 4.325 4.325 4.784 -0.459 RESID 92 (A): C 176.430 176.430 175.948 0.482 RESID 92 (A): CA 52.064 52.064 51.388 0.676 RESID 92 (A): CB 19.567 19.567 19.450 0.117 RESID 92 (A): H 8.413 8.413 8.521 -0.108 RESID 93 (K): N 121.004 121.004 123.061 -2.057 RESID 93 (K): HA 4.328 4.328 4.589 -0.261 RESID 93 (K): C 176.363 176.363 177.267 -0.904 RESID 93 (K): CA 56.167 56.167 54.924 1.243 RESID 93 (K): CB 33.446 33.446 33.350 0.096 RESID 93 (K): H 8.467 8.467 8.535 -0.068 RESID 94 (S): N 117.296 117.296 113.899 3.397 RESID 94 (S): HA 4.324 4.324 4.130 0.194 RESID 94 (S): C 173.081 173.081 173.975 -0.894 RESID 94 (S): CA 58.115 58.115 58.056 0.059 RESID 94 (S): CB 63.948 63.948 62.302 1.646 RESID 94 (S): H 8.294 8.294 8.755 -0.461 N HA C CA CB H RESID 10 (D): 1.152 -0.437 -0.204 -0.460 -1.659 -0.864 RESID 11 (T): 0.315 0.695 0.921 -0.818 0.079 0.009 RESID 12 (I): 1.856 0.232 0.488 -0.525 0.833 0.500 RESID 13 (I): 0.231 0.815 -1.045 -0.070 0.477 1.027 RESID 14 (L): 0.544 0.586 0.629 -0.786 0.008 0.988 RESID 15 (R): 0.173 1.453 0.864 0.070 0.136 1.427 RESID 16 (N): -4.146 -0.045 1.038 0.261 0.417 0.010 RESID 17 (I): -3.783 -0.430 1.296 0.620 0.616 0.461 RESID 18 (A): -0.218 -0.107 ----- -0.258 -1.237 0.517 RESID 19 (P): ----- -0.046 0.866 1.088 0.819 ----- RESID 20 (H): -7.030 -0.106 1.216 0.584 0.983 0.019 RESID 21 (T): 3.067 -0.295 0.635 1.585 -0.090 -0.705 RESID 22 (V): 0.395 0.127 1.625 -0.827 -1.270 0.287 RESID 23 (V): -0.427 -0.127 0.467 1.467 -0.141 0.131 RESID 24 (D): -0.141 -0.067 -0.236 -0.037 -0.027 0.168 RESID 25 (S): -1.671 0.018 0.309 -0.340 -0.862 -0.073 RESID 26 (I): 0.625 -0.148 -1.424 0.627 0.388 -0.619 RESID 27 (M): -0.831 -0.302 1.144 0.023 -0.319 0.316 RESID 28 (T): 2.662 -0.276 0.395 1.159 -0.163 0.842 RESID 29 (A): -0.506 -0.135 0.331 -0.034 0.083 -0.856 RESID 30 (L): -6.547 0.053 -0.850 0.935 1.033 -0.091 RESID 31 (S): -0.261 0.059 ----- 0.999 0.662 0.255 RESID 32 (P): ----- -0.206 0.141 0.373 -0.928 ----- RESID 33 (Y): -4.217 0.004 -0.367 -1.727 1.056 0.468 RESID 34 (A): 2.720 -0.016 0.517 -0.482 2.284 -0.075 RESID 35 (S): 0.595 -0.354 -0.648 -0.620 -1.118 -0.028 RESID 36 (L): 2.282 -0.248 -1.495 0.414 1.709 -0.209 RESID 37 (A): 0.881 -0.006 0.925 -0.866 -0.167 -0.058 RESID 38 (V): -3.622 0.204 ----- 0.864 0.095 -0.125 RESID 39 (N): 0.151 0.003 0.484 0.171 -0.905 -0.344 RESID 40 (N): 0.298 -0.027 -0.227 1.933 -0.704 -0.091 RESID 41 (I): 5.093 0.030 -0.071 0.455 -1.267 0.425 RESID 42 (R): 0.960 0.011 0.501 -0.005 -2.422 0.720 RESID 43 (L): 1.827 -0.421 -0.375 0.681 -0.275 0.129 RESID 44 (I): -3.162 -0.066 2.254 -1.933 -2.310 -2.027 RESID 45 (K): 3.100 -0.216 1.193 0.236 -0.330 1.179 RESID 46 (D): 0.423 -0.250 1.587 1.506 -0.918 -0.038 RESID 47 (K): 7.316 -0.163 0.010 0.604 -0.180 0.406 RESID 48 (Q): -0.858 0.137 1.019 -0.368 0.164 0.567 RESID 49 (T): -2.378 -0.142 2.132 0.927 0.690 0.418 RESID 50 (Q): -2.380 -0.097 -0.462 -0.233 -0.262 0.220 RESID 51 (Q): 1.974 0.020 1.039 0.902 -3.400 0.101 RESID 52 (N): 0.414 0.109 1.060 -0.337 -1.205 -0.029 RESID 53 (R): -1.709 -0.310 -0.033 2.005 2.156 -0.035 RESID 54 (G): -3.257 ----- -1.718 -0.576 ----- 0.720 RESID 55 (F): -3.764 1.264 1.295 -3.775 -1.518 -0.904 RESID 56 (A): 0.502 0.377 -0.221 -1.355 0.410 0.944 RESID 57 (F): -0.592 0.645 1.448 -1.336 -1.934 0.474 RESID 58 (V): 0.808 0.227 -0.054 0.489 -0.792 0.751 RESID 59 (Q): 4.846 0.160 0.724 0.778 -2.021 0.594 RESID 60 (L): 4.533 0.141 -0.440 0.678 -2.379 0.957 RESID 61 (S): -3.326 -0.004 -1.026 0.835 -0.288 -0.105 RESID 62 (S): -5.465 0.015 0.492 -0.563 0.400 -0.163 RESID 63 (A): 2.131 0.153 1.403 0.053 -0.484 0.675 RESID 64 (M): 6.490 -0.266 2.016 1.082 -0.280 0.446 RESID 65 (D): 0.290 -0.079 1.556 0.233 1.021 -0.743 RESID 66 (A): 0.723 -0.219 -1.254 0.418 -0.508 0.706 RESID 67 (S): -1.931 -0.073 0.341 0.860 0.396 0.345 RESID 68 (Q): -1.869 0.033 -0.169 -0.102 -0.097 0.421 RESID 69 (L): -0.740 0.103 -1.385 0.164 -1.311 0.222 RESID 70 (L): -0.066 -0.319 -0.691 1.702 -0.544 0.628 RESID 71 (Q): -2.903 -0.218 0.769 0.644 -0.551 -0.699 RESID 72 (I): 0.011 -0.182 1.683 -0.329 -0.109 -0.862 RESID 73 (L): -1.045 -0.375 1.572 0.033 -0.350 1.048 RESID 74 (Q): -0.280 -0.116 0.438 0.840 -0.521 0.947 RESID 75 (S): -0.315 0.166 -1.486 -1.557 0.559 -0.179 RESID 76 (L): 1.234 -0.325 -1.289 0.859 0.080 -0.434 RESID 77 (H): 0.152 0.009 ----- -4.216 2.932 -0.203 RESID 78 (P): ----- -0.045 ----- 0.820 1.506 ----- RESID 79 (P): ----- 0.073 -0.727 -0.237 0.072 ----- RESID 80 (L): -0.425 -0.338 -0.848 1.285 0.054 0.175 RESID 81 (K): -1.365 0.876 1.418 -0.345 2.236 -0.378 RESID 82 (I): -6.487 -0.097 1.703 1.645 -0.103 0.164 RESID 83 (D): 1.777 0.016 -1.615 -0.635 -0.878 0.880 RESID 84 (G): -8.248 ----- 1.127 0.244 ----- 0.158 RESID 85 (K): 2.360 -0.047 1.827 -2.339 -0.671 -0.492 RESID 86 (T): 4.235 0.204 0.526 0.416 -0.787 0.520 RESID 87 (I): 7.071 0.376 1.904 -2.025 -3.223 -0.593 RESID 88 (G): 1.442 ----- 0.202 0.461 ----- 0.039 RESID 89 (V): 0.091 0.775 -0.132 -0.377 0.191 0.152 RESID 90 (D): -0.532 -0.055 0.843 -0.404 0.685 0.168 RESID 91 (F): 0.626 0.264 -0.055 0.730 0.289 0.766 RESID 92 (A): -1.241 -0.459 0.482 0.676 0.117 -0.108 RESID 93 (K): -2.057 -0.261 -0.904 1.243 0.096 -0.068 RESID 94 (S): 3.397 0.194 -0.894 0.059 1.646 -0.461 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 82 Average Difference: 0.080 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 89 Average Difference: -0.030 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 81 Average Difference: -0.313 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 86 Average Difference: -0.072 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 83 Average Difference: 0.185 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 82 Average Difference: -0.143 +/- 0.576 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 121.935 -0.664 RESID 9 (M): HA 4.547 4.547 4.221 0.326 RESID 9 (M): C 174.609 174.609 174.090 0.519 RESID 9 (M): CA 55.517 55.517 56.471 -0.954 RESID 9 (M): CB 31.700 31.700 32.980 -1.280 RESID 9 (M): H 8.419 8.419 8.468 -0.049 RESID 10 (D): N 117.304 117.304 118.081 -0.777 RESID 10 (D): HA 4.451 4.451 4.884 -0.433 RESID 10 (D): C 174.682 174.682 174.831 -0.149 RESID 10 (D): CA 53.247 53.247 53.858 -0.611 RESID 10 (D): CB 40.774 40.774 41.960 -1.186 RESID 10 (D): H 7.942 7.942 8.437 -0.495 RESID 11 (T): N 114.819 114.819 114.156 0.663 RESID 11 (T): HA 5.468 5.468 4.641 0.827 RESID 11 (T): C 173.587 173.587 172.399 1.188 RESID 11 (T): CA 61.643 61.643 61.891 -0.248 RESID 11 (T): CB 71.689 71.689 71.891 -0.202 RESID 11 (T): H 7.761 7.761 7.659 0.102 RESID 12 (I): N 123.626 123.626 121.528 2.098 RESID 12 (I): HA 4.938 4.938 4.560 0.378 RESID 12 (I): C 173.746 173.746 173.801 -0.055 RESID 12 (I): CA 59.086 59.086 59.325 -0.239 RESID 12 (I): CB 41.001 41.001 41.148 -0.146 RESID 12 (I): H 9.118 9.118 9.042 0.076 RESID 13 (I): N 123.263 123.263 120.354 2.909 RESID 13 (I): HA 5.166 5.166 4.463 0.703 RESID 13 (I): C 172.943 172.943 173.641 -0.698 RESID 13 (I): CA 58.488 58.488 59.375 -0.887 RESID 13 (I): CB 41.991 41.991 41.762 0.229 RESID 13 (I): H 9.259 9.259 8.143 1.116 RESID 14 (L): N 125.686 125.686 126.638 -0.952 RESID 14 (L): HA 5.174 5.174 4.673 0.501 RESID 14 (L): C 175.794 175.794 175.461 0.333 RESID 14 (L): CA 52.268 52.268 53.466 -1.198 RESID 14 (L): CB 43.162 43.162 43.190 -0.028 RESID 14 (L): H 8.827 8.827 8.177 0.650 RESID 15 (R): N 120.289 120.289 121.074 -0.785 RESID 15 (R): HA 5.032 5.032 4.601 0.431 RESID 15 (R): C 175.757 175.757 175.168 0.589 RESID 15 (R): CA 54.728 54.728 55.125 -0.397 RESID 15 (R): CB 33.973 33.973 34.063 -0.090 RESID 15 (R): H 9.098 9.098 7.890 1.208 RESID 16 (N): N 115.598 115.598 120.268 -4.670 RESID 16 (N): HA 4.328 4.328 4.232 0.096 RESID 16 (N): C 174.269 174.269 173.663 0.606 RESID 16 (N): CA 54.080 54.080 53.637 0.443 RESID 16 (N): CB 38.181 38.181 37.728 0.453 RESID 16 (N): H 8.272 8.272 8.249 0.023 RESID 17 (I): N 116.192 116.192 118.833 -2.641 RESID 17 (I): HA 3.771 3.771 4.194 -0.423 RESID 17 (I): C 176.869 176.869 175.740 1.129 RESID 17 (I): CA 59.405 59.405 58.891 0.514 RESID 17 (I): CB 37.678 37.678 37.825 -0.147 RESID 17 (I): H 7.647 7.647 6.961 0.686 RESID 18 (A): N 131.511 131.511 129.975 1.536 RESID 18 (A): HA 4.320 4.320 4.524 -0.204 RESID 18 (A): CA 51.027 51.027 50.558 0.469 RESID 18 (A): CB 17.020 17.020 18.013 -0.993 RESID 18 (A): H 9.199 9.199 8.603 0.596 RESID 19 (P): HA 4.342 4.342 4.402 -0.060 RESID 19 (P): C 176.909 176.909 175.772 1.137 RESID 19 (P): CA 65.557 65.557 63.807 1.750 RESID 19 (P): CB 32.463 32.463 31.768 0.695 RESID 20 (H): N 109.918 109.918 116.553 -6.635 RESID 20 (H): HA 4.777 4.777 4.781 -0.004 RESID 20 (H): C 175.678 175.678 174.376 1.302 RESID 20 (H): CA 55.177 55.177 54.700 0.477 RESID 20 (H): CB 30.529 30.529 28.921 1.608 RESID 20 (H): H 7.984 7.984 8.009 -0.025 RESID 21 (T): N 121.160 121.160 118.348 2.812 RESID 21 (T): HA 4.070 4.070 4.454 -0.384 RESID 21 (T): C 174.076 174.076 173.866 0.210 RESID 21 (T): CA 64.336 64.336 62.588 1.748 RESID 21 (T): CB 69.361 69.361 69.463 -0.103 RESID 21 (T): H 6.827 6.827 7.573 -0.746 RESID 22 (V): N 119.483 119.483 121.668 -2.185 RESID 22 (V): HA 4.720 4.720 4.564 0.156 RESID 22 (V): C 177.937 177.937 176.288 1.649 RESID 22 (V): CA 58.985 58.985 59.933 -0.948 RESID 22 (V): CB 34.028 34.028 34.860 -0.832 RESID 22 (V): H 8.304 8.304 8.141 0.163 RESID 23 (V): N 122.330 122.330 121.271 1.059 RESID 23 (V): HA 3.476 3.476 3.726 -0.250 RESID 23 (V): C 177.840 177.840 177.358 0.482 RESID 23 (V): CA 67.171 67.171 65.146 2.025 RESID 23 (V): CB 31.654 31.654 31.706 -0.052 RESID 23 (V): H 8.860 8.860 8.708 0.152 RESID 24 (D): N 118.929 118.929 119.895 -0.966 RESID 24 (D): HA 4.324 4.324 4.414 -0.090 RESID 24 (D): C 178.139 178.139 178.366 -0.227 RESID 24 (D): CA 57.508 57.508 57.499 0.009 RESID 24 (D): CB 40.618 40.618 40.590 0.028 RESID 24 (D): H 8.798 8.798 8.550 0.248 RESID 25 (S): N 113.808 113.808 116.493 -2.685 RESID 25 (S): HA 4.343 4.343 4.230 0.113 RESID 25 (S): C 177.038 177.038 176.853 0.185 RESID 25 (S): CA 61.002 61.002 61.892 -0.890 RESID 25 (S): CB 62.116 62.116 63.154 -1.038 RESID 25 (S): H 7.522 7.522 7.492 0.030 RESID 26 (I): N 122.519 122.519 120.456 2.063 RESID 26 (I): HA 3.580 3.580 3.705 -0.125 RESID 26 (I): C 176.635 176.635 177.541 -0.906 RESID 26 (I): CA 65.165 65.165 64.069 1.096 RESID 26 (I): CB 37.504 37.504 36.717 0.787 RESID 26 (I): H 7.360 7.360 7.700 -0.340 RESID 27 (M): N 118.314 118.314 119.008 -0.694 RESID 27 (M): HA 3.923 3.923 4.269 -0.346 RESID 27 (M): C 179.299 179.299 178.877 0.422 RESID 27 (M): CA 58.969 58.969 58.810 0.159 RESID 27 (M): CB 31.962 31.962 32.274 -0.312 RESID 27 (M): H 8.071 8.071 7.587 0.484 RESID 28 (T): N 115.656 115.656 115.050 0.606 RESID 28 (T): HA 3.909 3.909 4.109 -0.200 RESID 28 (T): C 176.593 176.593 176.055 0.538 RESID 28 (T): CA 66.572 66.572 65.273 1.299 RESID 28 (T): CB 68.691 68.691 68.953 -0.262 RESID 28 (T): H 8.495 8.495 7.968 0.527 RESID 29 (A): N 122.758 122.758 123.404 -0.646 RESID 29 (A): HA 4.206 4.206 4.293 -0.087 RESID 29 (A): C 178.294 178.294 177.949 0.345 RESID 29 (A): CA 54.413 54.413 54.438 -0.025 RESID 29 (A): CB 19.139 19.139 19.243 -0.104 RESID 29 (A): H 7.502 7.502 8.334 -0.832 RESID 30 (L): N 111.753 111.753 117.877 -6.124 RESID 30 (L): HA 4.626 4.626 4.602 0.024 RESID 30 (L): C 177.647 177.647 178.572 -0.925 RESID 30 (L): CA 55.298 55.298 54.578 0.720 RESID 30 (L): CB 43.136 43.136 42.149 0.987 RESID 30 (L): H 7.632 7.632 7.648 -0.016 RESID 31 (S): N 117.879 117.879 117.164 0.715 RESID 31 (S): HA 4.593 4.593 4.513 0.080 RESID 31 (S): CA 62.769 62.769 62.184 0.585 RESID 31 (S): CB 63.014 63.014 62.153 0.861 RESID 31 (S): H 7.959 7.959 7.705 0.254 RESID 32 (P): HA 4.167 4.167 4.366 -0.199 RESID 32 (P): C 176.529 176.529 176.053 0.476 RESID 32 (P): CA 64.668 64.668 63.977 0.691 RESID 32 (P): CB 30.522 30.522 31.774 -1.252 RESID 33 (Y): N 113.088 113.088 117.171 -4.083 RESID 33 (Y): HA 4.619 4.619 4.631 -0.012 RESID 33 (Y): C 174.870 174.870 175.234 -0.364 RESID 33 (Y): CA 56.724 56.724 58.368 -1.644 RESID 33 (Y): CB 40.679 40.679 39.642 1.037 RESID 33 (Y): H 7.763 7.763 7.281 0.482 RESID 34 (A): N 120.153 120.153 117.705 2.448 RESID 34 (A): HA 4.475 4.475 4.524 -0.049 RESID 34 (A): C 174.951 174.951 174.612 0.339 RESID 34 (A): CA 51.497 51.497 51.968 -0.471 RESID 34 (A): CB 22.465 22.465 20.255 2.210 RESID 34 (A): H 7.893 7.893 8.074 -0.181 RESID 35 (S): N 116.020 116.020 114.833 1.187 RESID 35 (S): HA 4.552 4.552 4.882 -0.330 RESID 35 (S): C 173.636 173.636 174.653 -1.017 RESID 35 (S): CA 57.074 57.074 57.553 -0.479 RESID 35 (S): CB 62.425 62.425 63.528 -1.103 RESID 35 (S): H 8.524 8.524 8.485 0.039 RESID 36 (L): N 126.128 126.128 121.891 4.237 RESID 36 (L): HA 4.612 4.612 4.834 -0.222 RESID 36 (L): C 174.412 174.412 176.512 -2.100 RESID 36 (L): CA 53.671 53.671 53.485 0.186 RESID 36 (L): CB 44.941 44.941 43.214 1.727 RESID 36 (L): H 8.087 8.087 8.283 -0.196 RESID 37 (A): N 122.973 122.973 121.891 1.082 RESID 37 (A): HA 4.713 4.713 4.699 0.014 RESID 37 (A): C 178.657 178.657 177.716 0.941 RESID 37 (A): CA 50.220 50.220 51.102 -0.882 RESID 37 (A): CB 21.462 21.462 21.639 -0.177 RESID 37 (A): H 8.295 8.295 8.353 -0.058 RESID 38 (V): N 120.371 120.371 123.010 -2.639 RESID 38 (V): HA 3.790 3.790 3.647 0.143 RESID 38 (V): CA 66.004 66.004 65.954 0.049 RESID 38 (V): CB 31.690 31.690 31.758 -0.068 RESID 38 (V): H 8.650 8.650 8.879 -0.229 RESID 39 (N): N 114.240 114.240 115.206 -0.966 RESID 39 (N): HA 4.614 4.614 4.630 -0.016 RESID 39 (N): C 175.715 175.715 175.317 0.398 RESID 39 (N): CA 54.439 54.439 54.387 0.052 RESID 39 (N): CB 37.464 37.464 37.497 -0.033 RESID 39 (N): H 8.091 8.091 8.560 -0.469 RESID 40 (N): N 116.388 116.388 117.906 -1.518 RESID 40 (N): HA 4.864 4.864 4.984 -0.120 RESID 40 (N): C 173.459 173.459 173.149 0.310 RESID 40 (N): CA 54.519 54.519 52.299 2.220 RESID 40 (N): CB 40.087 40.087 40.642 -0.554 RESID 40 (N): H 8.132 8.132 8.444 -0.312 RESID 41 (I): N 119.763 119.763 114.451 5.312 RESID 41 (I): HA 4.869 4.869 4.649 0.220 RESID 41 (I): C 174.445 174.445 174.244 0.201 RESID 41 (I): CA 60.182 60.182 59.972 0.210 RESID 41 (I): CB 39.408 39.408 40.501 -1.093 RESID 41 (I): H 7.685 7.685 7.327 0.358 RESID 42 (R): N 126.605 126.605 126.915 -0.310 RESID 42 (R): HA 4.734 4.734 4.741 -0.007 RESID 42 (R): C 174.592 174.592 174.489 0.103 RESID 42 (R): CA 54.692 54.692 55.016 -0.324 RESID 42 (R): CB 32.280 32.280 34.112 -1.832 RESID 42 (R): H 9.212 9.212 8.198 1.014 RESID 43 (L): N 127.710 127.710 125.689 2.021 RESID 43 (L): HA 4.319 4.319 4.595 -0.276 RESID 43 (L): C 175.289 175.289 175.961 -0.672 RESID 43 (L): CA 54.011 54.011 54.384 -0.373 RESID 43 (L): CB 43.209 43.209 44.230 -1.021 RESID 43 (L): H 8.903 8.903 8.637 0.266 RESID 44 (I): N 124.488 124.488 128.053 -3.565 RESID 44 (I): HA 4.099 4.099 4.247 -0.148 RESID 44 (I): C 176.243 176.243 174.268 1.975 RESID 44 (I): CA 59.798 59.798 60.685 -0.887 RESID 44 (I): CB 35.484 35.484 37.625 -2.141 RESID 44 (I): H 6.868 6.868 8.873 -2.005 RESID 45 (K): N 129.531 129.531 129.570 -0.039 RESID 45 (K): HA 4.709 4.709 4.535 0.174 RESID 45 (K): C 176.145 176.145 175.312 0.833 RESID 45 (K): CA 54.578 54.578 55.720 -1.142 RESID 45 (K): CB 35.087 35.087 33.938 1.149 RESID 45 (K): H 9.033 9.033 8.133 0.899 RESID 46 (D): N 123.192 123.192 125.737 -2.545 RESID 46 (D): HA 4.526 4.526 4.846 -0.320 RESID 46 (D): C 177.108 177.108 175.847 1.261 RESID 46 (D): CA 53.859 53.859 53.059 0.800 RESID 46 (D): CB 42.891 42.891 43.965 -1.074 RESID 46 (D): H 8.645 8.645 8.465 0.180 RESID 47 (K): N 126.940 126.940 122.439 4.501 RESID 47 (K): HA 3.983 3.983 4.180 -0.197 RESID 47 (K): C 177.408 177.408 176.595 0.813 RESID 47 (K): CA 58.805 58.805 58.552 0.253 RESID 47 (K): CB 32.396 32.396 32.631 -0.235 RESID 47 (K): H 8.915 8.915 8.578 0.337 RESID 48 (Q): N 116.852 116.852 118.356 -1.504 RESID 48 (Q): HA 4.316 4.316 4.172 0.144 RESID 48 (Q): C 177.822 177.822 176.758 1.064 RESID 48 (Q): CA 57.946 57.946 58.441 -0.495 RESID 48 (Q): CB 29.352 29.352 28.843 0.509 RESID 48 (Q): H 8.615 8.615 8.226 0.389 RESID 49 (T): N 108.192 108.192 109.987 -1.795 RESID 49 (T): HA 4.337 4.337 4.449 -0.112 RESID 49 (T): C 175.848 175.848 174.663 1.185 RESID 49 (T): CA 61.996 61.996 61.447 0.549 RESID 49 (T): CB 70.662 70.662 68.783 1.879 RESID 49 (T): H 8.148 8.148 7.918 0.230 RESID 50 (Q): N 114.467 114.467 118.367 -3.900 RESID 50 (Q): HA 3.898 3.898 3.966 -0.068 RESID 50 (Q): C 174.618 174.618 174.041 0.577 RESID 50 (Q): CA 57.397 57.397 57.729 -0.332 RESID 50 (Q): CB 26.124 26.124 27.019 -0.895 RESID 50 (Q): H 8.256 8.256 8.240 0.016 RESID 51 (Q): N 116.721 116.721 111.771 4.950 RESID 51 (Q): HA 4.519 4.519 4.449 0.070 RESID 51 (Q): C 175.799 175.799 173.540 2.259 RESID 51 (Q): CA 54.428 54.428 54.078 0.351 RESID 51 (Q): CB 30.296 30.296 31.480 -1.184 RESID 51 (Q): H 7.769 7.769 7.346 0.423 RESID 52 (N): N 119.547 119.547 118.564 0.983 RESID 52 (N): HA 4.708 4.708 4.672 0.036 RESID 52 (N): C 176.894 176.894 176.505 0.389 RESID 52 (N): CA 53.998 53.998 53.867 0.131 RESID 52 (N): CB 37.331 37.331 38.646 -1.315 RESID 52 (N): H 8.830 8.830 8.746 0.084 RESID 53 (R): N 121.726 121.726 125.126 -3.400 RESID 53 (R): HA 4.203 4.203 4.302 -0.099 RESID 53 (R): C 176.564 176.564 176.492 0.072 RESID 53 (R): CA 57.098 57.098 56.285 0.813 RESID 53 (R): CB 30.886 30.886 29.632 1.254 RESID 53 (R): H 8.420 8.420 8.377 0.043 RESID 54 (G): N 104.268 104.268 106.495 -2.227 RESID 54 (G): C 172.016 172.016 173.192 -1.176 RESID 54 (G): CA 44.902 44.902 44.744 0.158 RESID 54 (G): H 8.700 8.700 7.821 0.879 RESID 55 (F): N 114.641 114.641 118.301 -3.660 RESID 55 (F): HA 5.969 5.969 4.941 1.028 RESID 55 (F): C 174.358 174.358 173.184 1.174 RESID 55 (F): CA 53.939 53.939 57.324 -3.385 RESID 55 (F): CB 42.087 42.087 43.260 -1.173 RESID 55 (F): H 6.721 6.721 7.445 -0.724 RESID 56 (A): N 122.120 122.120 122.144 -0.024 RESID 56 (A): HA 5.095 5.095 4.825 0.270 RESID 56 (A): C 174.558 174.558 174.629 -0.071 RESID 56 (A): CA 49.927 49.927 51.502 -1.575 RESID 56 (A): CB 22.945 22.945 22.623 0.322 RESID 56 (A): H 8.979 8.979 8.321 0.658 RESID 57 (F): N 118.763 118.763 120.782 -2.019 RESID 57 (F): HA 5.511 5.511 4.933 0.578 RESID 57 (F): C 175.516 175.516 174.540 0.976 RESID 57 (F): CA 56.253 56.253 58.121 -1.869 RESID 57 (F): CB 41.611 41.611 43.179 -1.568 RESID 57 (F): H 8.778 8.778 8.163 0.615 RESID 58 (V): N 123.023 123.023 123.259 -0.236 RESID 58 (V): HA 4.781 4.781 4.492 0.289 RESID 58 (V): C 173.444 173.444 173.084 0.360 RESID 58 (V): CA 61.179 61.179 61.266 -0.086 RESID 58 (V): CB 33.526 33.526 36.351 -2.825 RESID 58 (V): H 9.312 9.312 8.706 0.606 RESID 59 (Q): N 129.498 129.498 126.528 2.970 RESID 59 (Q): HA 4.888 4.888 4.807 0.081 RESID 59 (Q): C 174.677 174.677 173.767 0.910 RESID 59 (Q): CA 55.204 55.204 54.306 0.898 RESID 59 (Q): CB 30.326 30.326 32.658 -2.332 RESID 59 (Q): H 8.907 8.907 8.159 0.748 RESID 60 (L): N 127.718 127.718 122.695 5.023 RESID 60 (L): HA 4.862 4.862 4.748 0.114 RESID 60 (L): C 177.248 177.248 177.396 -0.148 RESID 60 (L): CA 53.243 53.243 53.034 0.209 RESID 60 (L): CB 41.995 41.995 44.169 -2.174 RESID 60 (L): H 8.774 8.774 7.860 0.914 RESID 61 (S): N 112.701 112.701 116.661 -3.960 RESID 61 (S): HA 4.192 4.192 4.300 -0.108 RESID 61 (S): C 173.839 173.839 174.160 -0.321 RESID 61 (S): CA 60.890 60.890 60.669 0.221 RESID 61 (S): CB 63.642 63.642 63.913 -0.271 RESID 61 (S): H 8.792 8.792 9.160 -0.368 RESID 62 (S): N 110.256 110.256 114.234 -3.978 RESID 62 (S): HA 4.770 4.770 4.757 0.013 RESID 62 (S): C 174.043 174.043 174.447 -0.404 RESID 62 (S): CA 56.839 56.839 57.060 -0.221 RESID 62 (S): CB 66.356 66.356 65.626 0.730 RESID 62 (S): H 7.550 7.550 7.750 -0.200 RESID 63 (A): N 125.064 125.064 123.421 1.643 RESID 63 (A): HA 4.384 4.384 4.433 -0.049 RESID 63 (A): C 180.168 180.168 179.026 1.142 RESID 63 (A): CA 54.544 54.544 54.474 0.070 RESID 63 (A): CB 18.284 18.284 18.786 -0.502 RESID 63 (A): H 9.151 9.151 8.506 0.645 RESID 64 (M): N 119.416 119.416 113.887 5.529 RESID 64 (M): HA 4.270 4.270 4.617 -0.347 RESID 64 (M): C 178.312 178.312 176.833 1.479 RESID 64 (M): CA 58.653 58.653 57.771 0.882 RESID 64 (M): CB 32.010 32.010 32.421 -0.411 RESID 64 (M): H 8.423 8.423 8.071 0.352 RESID 65 (D): N 120.309 120.309 120.580 -0.271 RESID 65 (D): HA 4.415 4.415 4.453 -0.038 RESID 65 (D): C 179.109 179.109 177.730 1.379 RESID 65 (D): CA 57.239 57.239 58.168 -0.929 RESID 65 (D): CB 40.947 40.947 40.289 0.658 RESID 65 (D): H 7.984 7.984 8.719 -0.735 RESID 66 (A): N 122.883 122.883 122.060 0.823 RESID 66 (A): HA 4.027 4.027 4.147 -0.120 RESID 66 (A): C 178.172 178.172 179.602 -1.430 RESID 66 (A): CA 55.789 55.789 55.498 0.291 RESID 66 (A): CB 18.267 18.267 18.520 -0.253 RESID 66 (A): H 8.023 8.023 7.571 0.452 RESID 67 (S): N 112.975 112.975 114.202 -1.227 RESID 67 (S): HA 4.228 4.228 4.321 -0.093 RESID 67 (S): C 177.181 177.181 176.776 0.405 RESID 67 (S): CA 62.615 62.615 61.530 1.085 RESID 67 (S): CB 62.644 62.644 61.959 0.685 RESID 67 (S): H 8.562 8.562 8.131 0.431 RESID 68 (Q): N 120.520 120.520 122.527 -2.007 RESID 68 (Q): HA 4.093 4.093 4.071 0.022 RESID 68 (Q): C 178.197 178.197 178.385 -0.188 RESID 68 (Q): CA 58.937 58.937 58.942 -0.005 RESID 68 (Q): CB 28.564 28.564 28.733 -0.169 RESID 68 (Q): H 8.175 8.175 7.757 0.418 RESID 69 (L): N 119.631 119.631 120.805 -1.174 RESID 69 (L): HA 4.194 4.194 4.060 0.134 RESID 69 (L): C 177.898 177.898 179.290 -1.392 RESID 69 (L): CA 57.533 57.533 57.648 -0.115 RESID 69 (L): CB 40.602 40.602 41.957 -1.355 RESID 69 (L): H 7.924 7.924 8.350 -0.426 RESID 70 (L): N 119.649 119.649 119.182 0.467 RESID 70 (L): HA 3.562 3.562 3.873 -0.311 RESID 70 (L): C 177.977 177.977 178.756 -0.779 RESID 70 (L): CA 59.204 59.204 57.522 1.682 RESID 70 (L): CB 41.189 41.189 41.698 -0.509 RESID 70 (L): H 8.405 8.405 7.853 0.552 RESID 71 (Q): N 116.221 116.221 119.328 -3.107 RESID 71 (Q): HA 3.938 3.938 4.169 -0.231 RESID 71 (Q): C 179.411 179.411 178.629 0.782 RESID 71 (Q): CA 59.029 59.029 58.457 0.572 RESID 71 (Q): CB 28.425 28.425 28.958 -0.533 RESID 71 (Q): H 7.768 7.768 8.187 -0.419 RESID 72 (I): N 120.460 120.460 120.357 0.103 RESID 72 (I): HA 3.605 3.605 3.800 -0.195 RESID 72 (I): C 179.379 179.379 177.559 1.820 RESID 72 (I): CA 64.659 64.659 65.012 -0.353 RESID 72 (I): CB 38.253 38.253 38.363 -0.110 RESID 72 (I): H 7.813 7.813 8.698 -0.885 RESID 73 (L): N 117.930 117.930 118.712 -0.782 RESID 73 (L): HA 3.796 3.796 4.176 -0.380 RESID 73 (L): C 179.986 179.986 178.432 1.554 RESID 73 (L): CA 57.497 57.497 57.321 0.176 RESID 73 (L): CB 41.805 41.805 42.210 -0.405 RESID 73 (L): H 8.559 8.559 7.609 0.950 RESID 74 (Q): N 115.826 115.826 116.045 -0.219 RESID 74 (Q): HA 4.078 4.078 4.158 -0.080 RESID 74 (Q): C 177.298 177.298 176.763 0.535 RESID 74 (Q): CA 58.250 58.250 57.431 0.819 RESID 74 (Q): CB 28.302 28.302 28.994 -0.692 RESID 74 (Q): H 8.532 8.532 7.608 0.924 RESID 75 (S): N 113.277 113.277 113.764 -0.487 RESID 75 (S): HA 4.507 4.507 4.303 0.204 RESID 75 (S): C 173.692 173.692 175.083 -1.391 RESID 75 (S): CA 58.407 58.407 59.609 -1.202 RESID 75 (S): CB 64.275 64.275 63.487 0.788 RESID 75 (S): H 7.440 7.440 7.541 -0.101 RESID 76 (L): N 123.030 123.030 122.326 0.704 RESID 76 (L): HA 3.987 3.987 4.097 -0.110 RESID 76 (L): C 176.401 176.401 177.341 -0.940 RESID 76 (L): CA 56.010 56.010 54.592 1.418 RESID 76 (L): CB 42.701 42.701 42.642 0.059 RESID 76 (L): H 6.786 6.786 7.242 -0.456 RESID 77 (H): N 120.900 120.900 119.820 1.080 RESID 77 (H): HA 4.493 4.493 4.521 -0.028 RESID 77 (H): CA 53.740 53.740 56.841 -3.101 RESID 77 (H): CB 31.580 31.580 28.167 3.413 RESID 77 (H): H 8.357 8.357 7.576 0.781 RESID 78 (P): HA 4.627 4.627 4.672 -0.045 RESID 78 (P): CA 62.448 62.448 61.607 0.841 RESID 78 (P): CB 32.844 32.844 31.415 1.429 RESID 79 (P): HA 4.231 4.231 4.160 0.071 RESID 79 (P): C 175.799 175.799 176.523 -0.724 RESID 79 (P): CA 62.624 62.624 62.793 -0.169 RESID 79 (P): CB 32.593 32.593 32.549 0.044 RESID 80 (L): N 121.651 121.651 122.214 -0.563 RESID 80 (L): HA 3.971 3.971 4.285 -0.314 RESID 80 (L): C 174.875 174.875 175.673 -0.798 RESID 80 (L): CA 56.171 56.171 54.860 1.311 RESID 80 (L): CB 42.675 42.675 42.450 0.225 RESID 80 (L): H 8.384 8.384 8.207 0.177 RESID 81 (K): N 126.172 126.172 127.999 -1.827 RESID 81 (K): HA 5.450 5.450 4.578 0.872 RESID 81 (K): C 176.310 176.310 175.220 1.090 RESID 81 (K): CA 54.328 54.328 54.720 -0.392 RESID 81 (K): CB 36.323 36.323 33.569 2.754 RESID 81 (K): H 8.042 8.042 8.388 -0.346 RESID 82 (I): N 119.954 119.954 126.683 -6.729 RESID 82 (I): HA 4.147 4.147 4.256 -0.109 RESID 82 (I): C 176.640 176.640 174.808 1.832 RESID 82 (I): CA 60.991 60.991 60.055 0.936 RESID 82 (I): CB 40.795 40.795 41.321 -0.526 RESID 82 (I): H 8.228 8.228 8.007 0.221 RESID 83 (D): N 130.602 130.602 128.507 2.095 RESID 83 (D): HA 4.362 4.362 4.304 0.058 RESID 83 (D): C 175.085 175.085 176.491 -1.406 RESID 83 (D): CA 55.748 55.748 56.737 -0.989 RESID 83 (D): CB 39.586 39.586 40.559 -0.973 RESID 83 (D): H 9.722 9.722 8.816 0.906 RESID 84 (G): N 101.547 101.547 109.589 -8.042 RESID 84 (G): C 173.949 173.949 172.841 1.108 RESID 84 (G): CA 45.247 45.247 44.950 0.298 RESID 84 (G): H 8.599 8.599 8.391 0.208 RESID 85 (K): N 120.846 120.846 118.631 2.215 RESID 85 (K): HA 4.560 4.560 4.589 -0.029 RESID 85 (K): C 175.798 175.798 174.111 1.687 RESID 85 (K): CA 52.898 52.898 55.197 -2.299 RESID 85 (K): CB 32.937 32.937 33.692 -0.755 RESID 85 (K): H 7.578 7.578 8.186 -0.608 RESID 86 (T): N 119.548 119.548 115.206 4.342 RESID 86 (T): HA 4.395 4.395 4.183 0.212 RESID 86 (T): C 174.696 174.696 174.069 0.627 RESID 86 (T): CA 63.603 63.603 62.659 0.944 RESID 86 (T): CB 68.329 68.329 69.207 -0.878 RESID 86 (T): H 8.758 8.758 8.195 0.563 RESID 87 (I): N 132.086 132.086 124.986 7.100 RESID 87 (I): HA 4.528 4.528 4.236 0.292 RESID 87 (I): C 176.269 176.269 174.426 1.843 RESID 87 (I): CA 57.599 57.599 59.526 -1.927 RESID 87 (I): CB 37.170 37.170 40.318 -3.148 RESID 87 (I): H 8.407 8.407 9.005 -0.598 RESID 88 (G): N 114.226 114.226 112.885 1.341 RESID 88 (G): C 172.666 172.666 172.452 0.214 RESID 88 (G): CA 44.208 44.208 43.772 0.436 RESID 88 (G): H 8.022 8.022 7.986 0.036 RESID 89 (V): N 119.262 119.262 119.383 -0.121 RESID 89 (V): HA 5.252 5.252 4.489 0.763 RESID 89 (V): C 174.219 174.219 174.365 -0.146 RESID 89 (V): CA 59.917 59.917 60.892 -0.975 RESID 89 (V): CB 34.792 34.792 35.308 -0.516 RESID 89 (V): H 8.459 8.459 8.398 0.061 RESID 90 (D): N 123.464 123.464 123.786 -0.322 RESID 90 (D): HA 4.676 4.676 4.755 -0.079 RESID 90 (D): C 175.613 175.613 174.842 0.771 RESID 90 (D): CA 52.689 52.689 53.219 -0.530 RESID 90 (D): CB 44.565 44.565 44.438 0.127 RESID 90 (D): H 8.387 8.387 8.235 0.152 RESID 91 (F): N 119.869 119.869 120.317 -0.448 RESID 91 (F): HA 4.766 4.766 4.288 0.478 RESID 91 (F): C 176.387 176.387 176.249 0.138 RESID 91 (F): CA 59.637 59.637 58.527 1.110 RESID 91 (F): CB 40.614 40.614 39.953 0.661 RESID 91 (F): H 9.207 9.207 8.469 0.738 RESID 92 (A): N 123.936 123.936 123.092 0.844 RESID 92 (A): HA 4.325 4.325 4.205 0.120 RESID 92 (A): C 176.430 176.430 176.637 -0.207 RESID 92 (A): CA 52.064 52.064 53.538 -1.474 RESID 92 (A): CB 19.567 19.567 18.879 0.688 RESID 92 (A): H 8.413 8.413 8.647 -0.234 RESID 93 (K): N 121.004 121.004 122.342 -1.338 RESID 93 (K): HA 4.328 4.328 4.498 -0.170 RESID 93 (K): C 176.363 176.363 175.496 0.867 RESID 93 (K): CA 56.167 56.167 55.968 0.199 RESID 93 (K): CB 33.446 33.446 34.968 -1.522 RESID 93 (K): H 8.467 8.467 7.908 0.559 RESID 94 (S): N 117.296 117.296 115.510 1.786 RESID 94 (S): HA 4.324 4.324 4.580 -0.256 RESID 94 (S): C 173.081 173.081 172.661 0.420 RESID 94 (S): CA 58.115 58.115 58.509 -0.394 RESID 94 (S): CB 63.948 63.948 62.831 1.117 RESID 94 (S): H 8.294 8.294 8.671 -0.377 N HA C CA CB H RESID 10 (D): -0.777 -0.433 -0.149 -0.611 -1.186 -0.495 RESID 11 (T): 0.663 0.827 1.188 -0.248 -0.202 0.102 RESID 12 (I): 2.098 0.378 -0.055 -0.239 -0.146 0.076 RESID 13 (I): 2.909 0.703 -0.698 -0.887 0.229 1.116 RESID 14 (L): -0.952 0.501 0.333 -1.198 -0.028 0.650 RESID 15 (R): -0.785 0.431 0.589 -0.397 -0.090 1.208 RESID 16 (N): -4.670 0.096 0.606 0.443 0.453 0.023 RESID 17 (I): -2.641 -0.423 1.129 0.514 -0.147 0.686 RESID 18 (A): 1.536 -0.204 ----- 0.469 -0.993 0.596 RESID 19 (P): ----- -0.060 1.137 1.750 0.695 ----- RESID 20 (H): -6.635 -0.004 1.302 0.477 1.608 -0.025 RESID 21 (T): 2.812 -0.384 0.210 1.748 -0.103 -0.746 RESID 22 (V): -2.185 0.156 1.649 -0.948 -0.832 0.163 RESID 23 (V): 1.059 -0.250 0.482 2.025 -0.052 0.152 RESID 24 (D): -0.966 -0.090 -0.227 0.009 0.028 0.248 RESID 25 (S): -2.685 0.113 0.185 -0.890 -1.038 0.030 RESID 26 (I): 2.063 -0.125 -0.906 1.096 0.787 -0.340 RESID 27 (M): -0.694 -0.346 0.422 0.159 -0.312 0.484 RESID 28 (T): 0.606 -0.200 0.538 1.299 -0.262 0.527 RESID 29 (A): -0.646 -0.087 0.345 -0.025 -0.104 -0.832 RESID 30 (L): -6.124 0.024 -0.925 0.720 0.987 -0.016 RESID 31 (S): 0.715 0.080 ----- 0.585 0.861 0.254 RESID 32 (P): ----- -0.199 0.476 0.691 -1.252 ----- RESID 33 (Y): -4.083 -0.012 -0.364 -1.644 1.037 0.482 RESID 34 (A): 2.448 -0.049 0.339 -0.471 2.210 -0.181 RESID 35 (S): 1.187 -0.330 -1.017 -0.479 -1.103 0.039 RESID 36 (L): 4.237 -0.222 -2.100 0.186 1.727 -0.196 RESID 37 (A): 1.082 0.014 0.941 -0.882 -0.177 -0.058 RESID 38 (V): -2.639 0.143 ----- 0.049 -0.068 -0.229 RESID 39 (N): -0.966 -0.016 0.398 0.052 -0.033 -0.469 RESID 40 (N): -1.518 -0.120 0.310 2.220 -0.554 -0.312 RESID 41 (I): 5.312 0.220 0.201 0.210 -1.093 0.358 RESID 42 (R): -0.310 -0.007 0.103 -0.324 -1.832 1.014 RESID 43 (L): 2.021 -0.276 -0.672 -0.373 -1.021 0.266 RESID 44 (I): -3.565 -0.148 1.975 -0.887 -2.141 -2.005 RESID 45 (K): -0.039 0.174 0.833 -1.142 1.149 0.899 RESID 46 (D): -2.545 -0.320 1.261 0.800 -1.074 0.180 RESID 47 (K): 4.501 -0.197 0.813 0.253 -0.235 0.337 RESID 48 (Q): -1.504 0.144 1.064 -0.495 0.509 0.389 RESID 49 (T): -1.795 -0.112 1.185 0.549 1.879 0.230 RESID 50 (Q): -3.900 -0.068 0.577 -0.332 -0.895 0.016 RESID 51 (Q): 4.950 0.070 2.259 0.351 -1.184 0.423 RESID 52 (N): 0.983 0.036 0.389 0.131 -1.315 0.084 RESID 53 (R): -3.400 -0.099 0.072 0.813 1.254 0.043 RESID 54 (G): -2.227 ----- -1.176 0.158 ----- 0.879 RESID 55 (F): -3.660 1.028 1.174 -3.385 -1.173 -0.724 RESID 56 (A): -0.024 0.270 -0.071 -1.575 0.322 0.658 RESID 57 (F): -2.019 0.578 0.976 -1.869 -1.568 0.615 RESID 58 (V): -0.236 0.289 0.360 -0.086 -2.825 0.606 RESID 59 (Q): 2.970 0.081 0.910 0.898 -2.332 0.748 RESID 60 (L): 5.023 0.114 -0.148 0.209 -2.174 0.914 RESID 61 (S): -3.960 -0.108 -0.321 0.221 -0.271 -0.368 RESID 62 (S): -3.978 0.013 -0.404 -0.221 0.730 -0.200 RESID 63 (A): 1.643 -0.049 1.142 0.070 -0.502 0.645 RESID 64 (M): 5.529 -0.347 1.479 0.882 -0.411 0.352 RESID 65 (D): -0.271 -0.038 1.379 -0.929 0.658 -0.735 RESID 66 (A): 0.823 -0.120 -1.430 0.291 -0.253 0.452 RESID 67 (S): -1.227 -0.093 0.405 1.085 0.685 0.431 RESID 68 (Q): -2.007 0.022 -0.188 -0.005 -0.169 0.418 RESID 69 (L): -1.174 0.134 -1.392 -0.115 -1.355 -0.426 RESID 70 (L): 0.467 -0.311 -0.779 1.682 -0.509 0.552 RESID 71 (Q): -3.107 -0.231 0.782 0.572 -0.533 -0.419 RESID 72 (I): 0.103 -0.195 1.820 -0.353 -0.110 -0.885 RESID 73 (L): -0.782 -0.380 1.554 0.176 -0.405 0.950 RESID 74 (Q): -0.219 -0.080 0.535 0.819 -0.692 0.924 RESID 75 (S): -0.487 0.204 -1.391 -1.202 0.788 -0.101 RESID 76 (L): 0.704 -0.110 -0.940 1.418 0.059 -0.456 RESID 77 (H): 1.080 -0.028 ----- -3.101 3.413 0.781 RESID 78 (P): ----- -0.045 ----- 0.841 1.429 ----- RESID 79 (P): ----- 0.071 -0.724 -0.169 0.044 ----- RESID 80 (L): -0.563 -0.314 -0.798 1.311 0.225 0.177 RESID 81 (K): -1.827 0.872 1.090 -0.392 2.754 -0.346 RESID 82 (I): -6.729 -0.109 1.832 0.936 -0.526 0.221 RESID 83 (D): 2.095 0.058 -1.406 -0.989 -0.973 0.906 RESID 84 (G): -8.042 ----- 1.108 0.298 ----- 0.208 RESID 85 (K): 2.215 -0.029 1.687 -2.299 -0.755 -0.608 RESID 86 (T): 4.342 0.212 0.627 0.944 -0.878 0.563 RESID 87 (I): 7.100 0.292 1.843 -1.927 -3.148 -0.598 RESID 88 (G): 1.341 ----- 0.214 0.436 ----- 0.036 RESID 89 (V): -0.121 0.763 -0.146 -0.975 -0.516 0.061 RESID 90 (D): -0.322 -0.079 0.771 -0.530 0.127 0.152 RESID 91 (F): -0.448 0.478 0.138 1.110 0.661 0.738 RESID 92 (A): 0.844 0.120 -0.207 -1.474 0.688 -0.234 RESID 93 (K): -1.338 -0.170 0.867 0.199 -1.522 0.559 RESID 94 (S): 1.786 -0.256 0.420 -0.394 1.117 -0.377 DATA CS_STAT_INFO N RMS: 2.882 ppm Count: 82 Average Difference: 0.271 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 89 Average Difference: -0.033 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 81 Average Difference: -0.349 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 86 Average Difference: 0.038 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 83 Average Difference: 0.184 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 82 Average Difference: -0.149 +/- 0.552 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 119.583 1.688 RESID 9 (M): HA 4.547 4.547 4.710 -0.163 RESID 9 (M): C 174.609 174.609 174.443 0.166 RESID 9 (M): CA 55.517 55.517 55.522 -0.005 RESID 9 (M): CB 31.700 31.700 33.593 -1.893 RESID 9 (M): H 8.419 8.419 7.741 0.678 RESID 10 (D): N 117.304 117.304 119.420 -2.116 RESID 10 (D): HA 4.451 4.451 4.903 -0.452 RESID 10 (D): C 174.682 174.682 174.651 0.031 RESID 10 (D): CA 53.247 53.247 54.283 -1.036 RESID 10 (D): CB 40.774 40.774 41.847 -1.073 RESID 10 (D): H 7.942 7.942 8.645 -0.703 RESID 11 (T): N 114.819 114.819 113.925 0.894 RESID 11 (T): HA 5.468 5.468 4.768 0.700 RESID 11 (T): C 173.587 173.587 172.810 0.777 RESID 11 (T): CA 61.643 61.643 61.705 -0.062 RESID 11 (T): CB 71.689 71.689 71.735 -0.046 RESID 11 (T): H 7.761 7.761 7.455 0.306 RESID 12 (I): N 123.626 123.626 120.633 2.993 RESID 12 (I): HA 4.938 4.938 4.659 0.279 RESID 12 (I): C 173.746 173.746 173.435 0.311 RESID 12 (I): CA 59.086 59.086 59.658 -0.572 RESID 12 (I): CB 41.001 41.001 40.541 0.459 RESID 12 (I): H 9.118 9.118 8.618 0.500 RESID 13 (I): N 123.263 123.263 120.757 2.506 RESID 13 (I): HA 5.166 5.166 4.636 0.530 RESID 13 (I): C 172.943 172.943 173.822 -0.879 RESID 13 (I): CA 58.488 58.488 58.889 -0.401 RESID 13 (I): CB 41.991 41.991 41.784 0.207 RESID 13 (I): H 9.259 9.259 7.950 1.309 RESID 14 (L): N 125.686 125.686 125.881 -0.195 RESID 14 (L): HA 5.174 5.174 4.582 0.592 RESID 14 (L): C 175.794 175.794 175.188 0.606 RESID 14 (L): CA 52.268 52.268 53.653 -1.385 RESID 14 (L): CB 43.162 43.162 43.121 0.041 RESID 14 (L): H 8.827 8.827 8.472 0.355 RESID 15 (R): N 120.289 120.289 120.405 -0.116 RESID 15 (R): HA 5.032 5.032 4.389 0.643 RESID 15 (R): C 175.757 175.757 175.009 0.748 RESID 15 (R): CA 54.728 54.728 54.876 -0.148 RESID 15 (R): CB 33.973 33.973 34.007 -0.034 RESID 15 (R): H 9.098 9.098 7.881 1.217 RESID 16 (N): N 115.598 115.598 120.867 -5.269 RESID 16 (N): HA 4.328 4.328 4.153 0.175 RESID 16 (N): C 174.269 174.269 173.203 1.066 RESID 16 (N): CA 54.080 54.080 53.629 0.451 RESID 16 (N): CB 38.181 38.181 37.897 0.284 RESID 16 (N): H 8.272 8.272 7.845 0.427 RESID 17 (I): N 116.192 116.192 117.782 -1.590 RESID 17 (I): HA 3.771 3.771 4.169 -0.398 RESID 17 (I): C 176.869 176.869 175.648 1.221 RESID 17 (I): CA 59.405 59.405 59.797 -0.392 RESID 17 (I): CB 37.678 37.678 39.181 -1.503 RESID 17 (I): H 7.647 7.647 7.769 -0.122 RESID 18 (A): N 131.511 131.511 128.173 3.338 RESID 18 (A): HA 4.320 4.320 4.441 -0.121 RESID 18 (A): CA 51.027 51.027 50.870 0.157 RESID 18 (A): CB 17.020 17.020 18.064 -1.044 RESID 18 (A): H 9.199 9.199 8.425 0.774 RESID 19 (P): HA 4.342 4.342 4.379 -0.037 RESID 19 (P): C 176.909 176.909 176.066 0.843 RESID 19 (P): CA 65.557 65.557 64.061 1.496 RESID 19 (P): CB 32.463 32.463 31.894 0.569 RESID 20 (H): N 109.918 109.918 117.166 -7.248 RESID 20 (H): HA 4.777 4.777 4.785 -0.008 RESID 20 (H): C 175.678 175.678 174.522 1.156 RESID 20 (H): CA 55.177 55.177 54.568 0.609 RESID 20 (H): CB 30.529 30.529 28.855 1.674 RESID 20 (H): H 7.984 7.984 8.293 -0.309 RESID 21 (T): N 121.160 121.160 118.202 2.958 RESID 21 (T): HA 4.070 4.070 4.368 -0.298 RESID 21 (T): C 174.076 174.076 173.395 0.681 RESID 21 (T): CA 64.336 64.336 63.965 0.371 RESID 21 (T): CB 69.361 69.361 69.323 0.038 RESID 21 (T): H 6.827 6.827 7.496 -0.669 RESID 22 (V): N 119.483 119.483 123.011 -3.528 RESID 22 (V): HA 4.720 4.720 4.467 0.253 RESID 22 (V): C 177.937 177.937 176.252 1.685 RESID 22 (V): CA 58.985 58.985 59.559 -0.574 RESID 22 (V): CB 34.028 34.028 34.097 -0.069 RESID 22 (V): H 8.304 8.304 7.944 0.360 RESID 23 (V): N 122.330 122.330 121.007 1.323 RESID 23 (V): HA 3.476 3.476 3.944 -0.468 RESID 23 (V): C 177.840 177.840 178.097 -0.257 RESID 23 (V): CA 67.171 67.171 64.842 2.329 RESID 23 (V): CB 31.654 31.654 30.956 0.698 RESID 23 (V): H 8.860 8.860 8.619 0.241 RESID 24 (D): N 118.929 118.929 120.527 -1.598 RESID 24 (D): HA 4.324 4.324 4.351 -0.027 RESID 24 (D): C 178.139 178.139 177.926 0.213 RESID 24 (D): CA 57.508 57.508 57.447 0.061 RESID 24 (D): CB 40.618 40.618 40.837 -0.219 RESID 24 (D): H 8.798 8.798 8.280 0.518 RESID 25 (S): N 113.808 113.808 116.477 -2.669 RESID 25 (S): HA 4.343 4.343 4.161 0.182 RESID 25 (S): C 177.038 177.038 176.928 0.110 RESID 25 (S): CA 61.002 61.002 61.765 -0.763 RESID 25 (S): CB 62.116 62.116 62.501 -0.385 RESID 25 (S): H 7.522 7.522 8.263 -0.741 RESID 26 (I): N 122.519 122.519 121.810 0.709 RESID 26 (I): HA 3.580 3.580 3.685 -0.105 RESID 26 (I): C 176.635 176.635 178.176 -1.541 RESID 26 (I): CA 65.165 65.165 64.700 0.465 RESID 26 (I): CB 37.504 37.504 37.131 0.373 RESID 26 (I): H 7.360 7.360 7.610 -0.250 RESID 27 (M): N 118.314 118.314 118.546 -0.232 RESID 27 (M): HA 3.923 3.923 4.209 -0.286 RESID 27 (M): C 179.299 179.299 179.125 0.174 RESID 27 (M): CA 58.969 58.969 58.980 -0.011 RESID 27 (M): CB 31.962 31.962 32.174 -0.212 RESID 27 (M): H 8.071 8.071 7.609 0.462 RESID 28 (T): N 115.656 115.656 115.194 0.462 RESID 28 (T): HA 3.909 3.909 4.151 -0.242 RESID 28 (T): C 176.593 176.593 175.986 0.607 RESID 28 (T): CA 66.572 66.572 65.455 1.117 RESID 28 (T): CB 68.691 68.691 68.451 0.240 RESID 28 (T): H 8.495 8.495 7.991 0.504 RESID 29 (A): N 122.758 122.758 123.184 -0.426 RESID 29 (A): HA 4.206 4.206 4.353 -0.147 RESID 29 (A): C 178.294 178.294 177.959 0.335 RESID 29 (A): CA 54.413 54.413 54.328 0.085 RESID 29 (A): CB 19.139 19.139 19.456 -0.317 RESID 29 (A): H 7.502 7.502 8.148 -0.646 RESID 30 (L): N 111.753 111.753 117.670 -5.917 RESID 30 (L): HA 4.626 4.626 4.781 -0.155 RESID 30 (L): C 177.647 177.647 178.270 -0.623 RESID 30 (L): CA 55.298 55.298 54.504 0.794 RESID 30 (L): CB 43.136 43.136 42.394 0.742 RESID 30 (L): H 7.632 7.632 7.618 0.014 RESID 31 (S): N 117.879 117.879 117.841 0.038 RESID 31 (S): HA 4.593 4.593 4.431 0.162 RESID 31 (S): CA 62.769 62.769 61.578 1.191 RESID 31 (S): CB 63.014 63.014 61.065 1.949 RESID 31 (S): H 7.959 7.959 7.902 0.057 RESID 32 (P): HA 4.167 4.167 4.437 -0.270 RESID 32 (P): C 176.529 176.529 176.407 0.122 RESID 32 (P): CA 64.668 64.668 64.084 0.584 RESID 32 (P): CB 30.522 30.522 31.604 -1.082 RESID 33 (Y): N 113.088 113.088 117.652 -4.564 RESID 33 (Y): HA 4.619 4.619 4.617 0.002 RESID 33 (Y): C 174.870 174.870 175.331 -0.461 RESID 33 (Y): CA 56.724 56.724 58.458 -1.734 RESID 33 (Y): CB 40.679 40.679 39.720 0.959 RESID 33 (Y): H 7.763 7.763 7.294 0.469 RESID 34 (A): N 120.153 120.153 117.961 2.192 RESID 34 (A): HA 4.475 4.475 4.496 -0.021 RESID 34 (A): C 174.951 174.951 174.671 0.280 RESID 34 (A): CA 51.497 51.497 52.033 -0.536 RESID 34 (A): CB 22.465 22.465 20.291 2.174 RESID 34 (A): H 7.893 7.893 7.893 -0.000 RESID 35 (S): N 116.020 116.020 115.369 0.651 RESID 35 (S): HA 4.552 4.552 4.894 -0.342 RESID 35 (S): C 173.636 173.636 174.475 -0.839 RESID 35 (S): CA 57.074 57.074 57.998 -0.923 RESID 35 (S): CB 62.425 62.425 63.746 -1.321 RESID 35 (S): H 8.524 8.524 8.520 0.004 RESID 36 (L): N 126.128 126.128 123.177 2.951 RESID 36 (L): HA 4.612 4.612 4.845 -0.233 RESID 36 (L): C 174.412 174.412 176.096 -1.684 RESID 36 (L): CA 53.671 53.671 53.264 0.407 RESID 36 (L): CB 44.941 44.941 43.523 1.418 RESID 36 (L): H 8.087 8.087 8.263 -0.176 RESID 37 (A): N 122.973 122.973 121.592 1.381 RESID 37 (A): HA 4.713 4.713 4.749 -0.036 RESID 37 (A): C 178.657 178.657 177.830 0.827 RESID 37 (A): CA 50.220 50.220 51.193 -0.973 RESID 37 (A): CB 21.462 21.462 21.203 0.259 RESID 37 (A): H 8.295 8.295 8.329 -0.034 RESID 38 (V): N 120.371 120.371 124.427 -4.056 RESID 38 (V): HA 3.790 3.790 3.541 0.249 RESID 38 (V): CA 66.004 66.004 65.933 0.071 RESID 38 (V): CB 31.690 31.690 31.988 -0.298 RESID 38 (V): H 8.650 8.650 8.784 -0.134 RESID 39 (N): N 114.240 114.240 116.279 -2.039 RESID 39 (N): HA 4.614 4.614 4.631 -0.017 RESID 39 (N): C 175.715 175.715 175.195 0.520 RESID 39 (N): CA 54.439 54.439 54.251 0.188 RESID 39 (N): CB 37.464 37.464 38.286 -0.822 RESID 39 (N): H 8.091 8.091 8.496 -0.405 RESID 40 (N): N 116.388 116.388 117.122 -0.734 RESID 40 (N): HA 4.864 4.864 4.903 -0.039 RESID 40 (N): C 173.459 173.459 173.247 0.212 RESID 40 (N): CA 54.519 54.519 52.299 2.220 RESID 40 (N): CB 40.087 40.087 40.460 -0.373 RESID 40 (N): H 8.132 8.132 8.331 -0.199 RESID 41 (I): N 119.763 119.763 114.585 5.178 RESID 41 (I): HA 4.869 4.869 4.709 0.160 RESID 41 (I): C 174.445 174.445 174.384 0.061 RESID 41 (I): CA 60.182 60.182 59.865 0.317 RESID 41 (I): CB 39.408 39.408 40.563 -1.155 RESID 41 (I): H 7.685 7.685 7.293 0.392 RESID 42 (R): N 126.605 126.605 126.986 -0.381 RESID 42 (R): HA 4.734 4.734 4.730 0.004 RESID 42 (R): C 174.592 174.592 174.499 0.093 RESID 42 (R): CA 54.692 54.692 55.136 -0.444 RESID 42 (R): CB 32.280 32.280 33.631 -1.351 RESID 42 (R): H 9.212 9.212 8.202 1.010 RESID 43 (L): N 127.710 127.710 127.088 0.622 RESID 43 (L): HA 4.319 4.319 4.719 -0.400 RESID 43 (L): C 175.289 175.289 176.530 -1.241 RESID 43 (L): CA 54.011 54.011 54.268 -0.257 RESID 43 (L): CB 43.209 43.209 43.242 -0.033 RESID 43 (L): H 8.903 8.903 8.636 0.267 RESID 44 (I): N 124.488 124.488 129.502 -5.014 RESID 44 (I): HA 4.099 4.099 4.104 -0.005 RESID 44 (I): C 176.243 176.243 174.808 1.435 RESID 44 (I): CA 59.798 59.798 62.419 -2.621 RESID 44 (I): CB 35.484 35.484 39.222 -3.739 RESID 44 (I): H 6.868 6.868 8.792 -1.924 RESID 45 (K): N 129.531 129.531 127.316 2.215 RESID 45 (K): HA 4.709 4.709 4.504 0.205 RESID 45 (K): C 176.145 176.145 174.868 1.277 RESID 45 (K): CA 54.578 54.578 54.981 -0.403 RESID 45 (K): CB 35.087 35.087 35.111 -0.024 RESID 45 (K): H 9.033 9.033 8.187 0.846 RESID 46 (D): N 123.192 123.192 121.405 1.787 RESID 46 (D): HA 4.526 4.526 4.792 -0.266 RESID 46 (D): C 177.108 177.108 175.982 1.126 RESID 46 (D): CA 53.859 53.859 52.569 1.290 RESID 46 (D): CB 42.891 42.891 43.428 -0.537 RESID 46 (D): H 8.645 8.645 7.909 0.736 RESID 47 (K): N 126.940 126.940 122.500 4.440 RESID 47 (K): HA 3.983 3.983 4.238 -0.255 RESID 47 (K): C 177.408 177.408 177.075 0.333 RESID 47 (K): CA 58.805 58.805 58.751 0.054 RESID 47 (K): CB 32.396 32.396 32.942 -0.546 RESID 47 (K): H 8.915 8.915 8.571 0.344 RESID 48 (Q): N 116.852 116.852 117.587 -0.735 RESID 48 (Q): HA 4.316 4.316 4.280 0.036 RESID 48 (Q): C 177.822 177.822 176.755 1.067 RESID 48 (Q): CA 57.946 57.946 58.393 -0.447 RESID 48 (Q): CB 29.352 29.352 29.195 0.157 RESID 48 (Q): H 8.615 8.615 8.585 0.030 RESID 49 (T): N 108.192 108.192 113.127 -4.935 RESID 49 (T): HA 4.337 4.337 4.448 -0.111 RESID 49 (T): C 175.848 175.848 173.989 1.859 RESID 49 (T): CA 61.996 61.996 61.545 0.451 RESID 49 (T): CB 70.662 70.662 69.076 1.586 RESID 49 (T): H 8.148 8.148 7.882 0.266 RESID 50 (Q): N 114.467 114.467 116.455 -1.988 RESID 50 (Q): HA 3.898 3.898 4.083 -0.185 RESID 50 (Q): C 174.618 174.618 174.435 0.183 RESID 50 (Q): CA 57.397 57.397 57.535 -0.139 RESID 50 (Q): CB 26.124 26.124 26.697 -0.573 RESID 50 (Q): H 8.256 8.256 8.320 -0.064 RESID 51 (Q): N 116.721 116.721 113.776 2.945 RESID 51 (Q): HA 4.519 4.519 4.426 0.093 RESID 51 (Q): C 175.799 175.799 174.411 1.388 RESID 51 (Q): CA 54.428 54.428 53.575 0.853 RESID 51 (Q): CB 30.296 30.296 33.425 -3.128 RESID 51 (Q): H 7.769 7.769 7.481 0.288 RESID 52 (N): N 119.547 119.547 118.818 0.729 RESID 52 (N): HA 4.708 4.708 4.592 0.116 RESID 52 (N): C 176.894 176.894 175.963 0.931 RESID 52 (N): CA 53.998 53.998 53.810 0.188 RESID 52 (N): CB 37.331 37.331 39.138 -1.806 RESID 52 (N): H 8.830 8.830 8.686 0.144 RESID 53 (R): N 121.726 121.726 125.016 -3.290 RESID 53 (R): HA 4.203 4.203 4.303 -0.100 RESID 53 (R): C 176.564 176.564 176.343 0.221 RESID 53 (R): CA 57.098 57.098 55.498 1.600 RESID 53 (R): CB 30.886 30.886 29.331 1.555 RESID 53 (R): H 8.420 8.420 8.908 -0.488 RESID 54 (G): N 104.268 104.268 107.118 -2.850 RESID 54 (G): C 172.016 172.016 172.867 -0.851 RESID 54 (G): CA 44.902 44.902 45.202 -0.299 RESID 54 (G): H 8.700 8.700 8.458 0.242 RESID 55 (F): N 114.641 114.641 117.903 -3.262 RESID 55 (F): HA 5.969 5.969 4.807 1.162 RESID 55 (F): C 174.358 174.358 173.399 0.959 RESID 55 (F): CA 53.939 53.939 57.287 -3.348 RESID 55 (F): CB 42.087 42.087 43.141 -1.054 RESID 55 (F): H 6.721 6.721 7.675 -0.954 RESID 56 (A): N 122.120 122.120 122.355 -0.235 RESID 56 (A): HA 5.095 5.095 4.725 0.370 RESID 56 (A): C 174.558 174.558 174.449 0.109 RESID 56 (A): CA 49.927 49.927 51.628 -1.701 RESID 56 (A): CB 22.945 22.945 22.552 0.393 RESID 56 (A): H 8.979 8.979 8.228 0.751 RESID 57 (F): N 118.763 118.763 122.014 -3.251 RESID 57 (F): HA 5.511 5.511 4.885 0.626 RESID 57 (F): C 175.516 175.516 174.615 0.901 RESID 57 (F): CA 56.253 56.253 57.450 -1.197 RESID 57 (F): CB 41.611 41.611 42.495 -0.884 RESID 57 (F): H 8.778 8.778 8.061 0.717 RESID 58 (V): N 123.023 123.023 122.383 0.640 RESID 58 (V): HA 4.781 4.781 4.524 0.257 RESID 58 (V): C 173.444 173.444 173.615 -0.171 RESID 58 (V): CA 61.179 61.179 61.184 -0.004 RESID 58 (V): CB 33.526 33.526 34.300 -0.774 RESID 58 (V): H 9.312 9.312 8.797 0.515 RESID 59 (Q): N 129.498 129.498 124.765 4.733 RESID 59 (Q): HA 4.888 4.888 4.759 0.129 RESID 59 (Q): C 174.677 174.677 174.094 0.583 RESID 59 (Q): CA 55.204 55.204 54.460 0.744 RESID 59 (Q): CB 30.326 30.326 32.154 -1.828 RESID 59 (Q): H 8.907 8.907 8.147 0.760 RESID 60 (L): N 127.718 127.718 123.290 4.428 RESID 60 (L): HA 4.862 4.862 4.754 0.108 RESID 60 (L): C 177.248 177.248 177.247 0.001 RESID 60 (L): CA 53.243 53.243 52.798 0.445 RESID 60 (L): CB 41.995 41.995 43.844 -1.849 RESID 60 (L): H 8.774 8.774 7.879 0.895 RESID 61 (S): N 112.701 112.701 116.470 -3.769 RESID 61 (S): HA 4.192 4.192 4.231 -0.039 RESID 61 (S): C 173.839 173.839 174.251 -0.412 RESID 61 (S): CA 60.890 60.890 60.368 0.522 RESID 61 (S): CB 63.642 63.642 63.711 -0.069 RESID 61 (S): H 8.792 8.792 9.032 -0.240 RESID 62 (S): N 110.256 110.256 114.985 -4.729 RESID 62 (S): HA 4.770 4.770 4.623 0.147 RESID 62 (S): C 174.043 174.043 173.396 0.647 RESID 62 (S): CA 56.839 56.839 56.961 -0.122 RESID 62 (S): CB 66.356 66.356 65.778 0.579 RESID 62 (S): H 7.550 7.550 7.699 -0.149 RESID 63 (A): N 125.064 125.064 123.006 2.058 RESID 63 (A): HA 4.384 4.384 4.434 -0.050 RESID 63 (A): C 180.168 180.168 178.654 1.514 RESID 63 (A): CA 54.544 54.544 53.861 0.683 RESID 63 (A): CB 18.284 18.284 18.998 -0.714 RESID 63 (A): H 9.151 9.151 8.557 0.594 RESID 64 (M): N 119.416 119.416 111.831 7.585 RESID 64 (M): HA 4.270 4.270 4.638 -0.368 RESID 64 (M): C 178.312 178.312 176.127 2.185 RESID 64 (M): CA 58.653 58.653 56.690 1.963 RESID 64 (M): CB 32.010 32.010 32.869 -0.859 RESID 64 (M): H 8.423 8.423 7.876 0.547 RESID 65 (D): N 120.309 120.309 119.642 0.667 RESID 65 (D): HA 4.415 4.415 4.617 -0.202 RESID 65 (D): C 179.109 179.109 177.361 1.748 RESID 65 (D): CA 57.239 57.239 56.022 1.217 RESID 65 (D): CB 40.947 40.947 41.415 -0.468 RESID 65 (D): H 7.984 7.984 8.491 -0.507 RESID 66 (A): N 122.883 122.883 123.415 -0.532 RESID 66 (A): HA 4.027 4.027 4.144 -0.117 RESID 66 (A): C 178.172 178.172 179.041 -0.869 RESID 66 (A): CA 55.789 55.789 55.473 0.316 RESID 66 (A): CB 18.267 18.267 18.979 -0.712 RESID 66 (A): H 8.023 8.023 7.576 0.447 RESID 67 (S): N 112.975 112.975 113.934 -0.959 RESID 67 (S): HA 4.228 4.228 4.299 -0.071 RESID 67 (S): C 177.181 177.181 176.588 0.593 RESID 67 (S): CA 62.615 62.615 61.438 1.177 RESID 67 (S): CB 62.644 62.644 62.058 0.586 RESID 67 (S): H 8.562 8.562 8.587 -0.025 RESID 68 (Q): N 120.520 120.520 122.141 -1.621 RESID 68 (Q): HA 4.093 4.093 4.089 0.004 RESID 68 (Q): C 178.197 178.197 178.152 0.045 RESID 68 (Q): CA 58.937 58.937 58.852 0.085 RESID 68 (Q): CB 28.564 28.564 28.736 -0.172 RESID 68 (Q): H 8.175 8.175 7.591 0.584 RESID 69 (L): N 119.631 119.631 120.414 -0.783 RESID 69 (L): HA 4.194 4.194 4.090 0.104 RESID 69 (L): C 177.898 177.898 179.182 -1.284 RESID 69 (L): CA 57.533 57.533 57.414 0.119 RESID 69 (L): CB 40.602 40.602 41.925 -1.323 RESID 69 (L): H 7.924 7.924 7.777 0.147 RESID 70 (L): N 119.649 119.649 119.645 0.004 RESID 70 (L): HA 3.562 3.562 3.902 -0.340 RESID 70 (L): C 177.977 177.977 178.519 -0.542 RESID 70 (L): CA 59.204 59.204 57.852 1.352 RESID 70 (L): CB 41.189 41.189 41.843 -0.654 RESID 70 (L): H 8.405 8.405 7.691 0.714 RESID 71 (Q): N 116.221 116.221 119.240 -3.019 RESID 71 (Q): HA 3.938 3.938 4.293 -0.355 RESID 71 (Q): C 179.411 179.411 178.622 0.789 RESID 71 (Q): CA 59.029 59.029 58.457 0.572 RESID 71 (Q): CB 28.425 28.425 28.910 -0.485 RESID 71 (Q): H 7.768 7.768 8.117 -0.349 RESID 72 (I): N 120.460 120.460 120.385 0.075 RESID 72 (I): HA 3.605 3.605 3.752 -0.147 RESID 72 (I): C 179.379 179.379 177.700 1.679 RESID 72 (I): CA 64.659 64.659 65.255 -0.596 RESID 72 (I): CB 38.253 38.253 38.254 -0.001 RESID 72 (I): H 7.813 7.813 8.661 -0.848 RESID 73 (L): N 117.930 117.930 118.679 -0.749 RESID 73 (L): HA 3.796 3.796 4.143 -0.347 RESID 73 (L): C 179.986 179.986 178.859 1.127 RESID 73 (L): CA 57.497 57.497 57.343 0.155 RESID 73 (L): CB 41.805 41.805 42.336 -0.531 RESID 73 (L): H 8.559 8.559 7.524 1.035 RESID 74 (Q): N 115.826 115.826 116.482 -0.656 RESID 74 (Q): HA 4.078 4.078 4.092 -0.014 RESID 74 (Q): C 177.298 177.298 176.830 0.468 RESID 74 (Q): CA 58.250 58.250 57.677 0.573 RESID 74 (Q): CB 28.302 28.302 28.760 -0.458 RESID 74 (Q): H 8.532 8.532 7.622 0.910 RESID 75 (S): N 113.277 113.277 114.144 -0.867 RESID 75 (S): HA 4.507 4.507 4.282 0.225 RESID 75 (S): C 173.692 173.692 175.513 -1.821 RESID 75 (S): CA 58.407 58.407 59.829 -1.422 RESID 75 (S): CB 64.275 64.275 63.392 0.883 RESID 75 (S): H 7.440 7.440 7.507 -0.067 RESID 76 (L): N 123.030 123.030 123.821 -0.791 RESID 76 (L): HA 3.987 3.987 4.273 -0.286 RESID 76 (L): C 176.401 176.401 177.646 -1.245 RESID 76 (L): CA 56.010 56.010 54.913 1.097 RESID 76 (L): CB 42.701 42.701 42.681 0.020 RESID 76 (L): H 6.786 6.786 7.337 -0.551 RESID 77 (H): N 120.900 120.900 122.603 -1.703 RESID 77 (H): HA 4.493 4.493 4.506 -0.013 RESID 77 (H): CA 53.740 53.740 57.407 -3.667 RESID 77 (H): CB 31.580 31.580 28.800 2.780 RESID 77 (H): H 8.357 8.357 8.550 -0.193 RESID 78 (P): HA 4.627 4.627 4.249 0.378 RESID 78 (P): CA 62.448 62.448 60.925 1.523 RESID 78 (P): CB 32.844 32.844 31.032 1.812 RESID 79 (P): HA 4.231 4.231 4.179 0.052 RESID 79 (P): C 175.799 175.799 176.603 -0.804 RESID 79 (P): CA 62.624 62.624 62.668 -0.044 RESID 79 (P): CB 32.593 32.593 32.452 0.141 RESID 80 (L): N 121.651 121.651 121.936 -0.285 RESID 80 (L): HA 3.971 3.971 4.324 -0.353 RESID 80 (L): C 174.875 174.875 175.929 -1.054 RESID 80 (L): CA 56.171 56.171 53.914 2.257 RESID 80 (L): CB 42.675 42.675 41.405 1.270 RESID 80 (L): H 8.384 8.384 8.190 0.194 RESID 81 (K): N 126.172 126.172 127.451 -1.279 RESID 81 (K): HA 5.450 5.450 4.531 0.919 RESID 81 (K): C 176.310 176.310 175.384 0.926 RESID 81 (K): CA 54.328 54.328 54.754 -0.426 RESID 81 (K): CB 36.323 36.323 32.356 3.967 RESID 81 (K): H 8.042 8.042 8.474 -0.432 RESID 82 (I): N 119.954 119.954 126.928 -6.974 RESID 82 (I): HA 4.147 4.147 4.173 -0.026 RESID 82 (I): C 176.640 176.640 174.981 1.659 RESID 82 (I): CA 60.991 60.991 60.229 0.762 RESID 82 (I): CB 40.795 40.795 40.551 0.244 RESID 82 (I): H 8.228 8.228 7.871 0.357 RESID 83 (D): N 130.602 130.602 128.208 2.394 RESID 83 (D): HA 4.362 4.362 4.296 0.066 RESID 83 (D): C 175.085 175.085 176.432 -1.347 RESID 83 (D): CA 55.748 55.748 56.712 -0.963 RESID 83 (D): CB 39.586 39.586 40.594 -1.008 RESID 83 (D): H 9.722 9.722 8.800 0.922 RESID 84 (G): N 101.547 101.547 109.507 -7.960 RESID 84 (G): C 173.949 173.949 172.851 1.098 RESID 84 (G): CA 45.247 45.247 44.963 0.284 RESID 84 (G): H 8.599 8.599 8.349 0.250 RESID 85 (K): N 120.846 120.846 118.144 2.702 RESID 85 (K): HA 4.560 4.560 4.571 -0.011 RESID 85 (K): C 175.798 175.798 173.909 1.889 RESID 85 (K): CA 52.898 52.898 54.901 -2.003 RESID 85 (K): CB 32.937 32.937 34.536 -1.599 RESID 85 (K): H 7.578 7.578 8.021 -0.443 RESID 86 (T): N 119.548 119.548 114.531 5.017 RESID 86 (T): HA 4.395 4.395 4.167 0.228 RESID 86 (T): C 174.696 174.696 174.356 0.340 RESID 86 (T): CA 63.603 63.603 62.299 1.304 RESID 86 (T): CB 68.329 68.329 69.369 -1.040 RESID 86 (T): H 8.758 8.758 8.227 0.531 RESID 87 (I): N 132.086 132.086 127.407 4.679 RESID 87 (I): HA 4.528 4.528 4.211 0.317 RESID 87 (I): C 176.269 176.269 174.761 1.508 RESID 87 (I): CA 57.599 57.599 59.333 -1.734 RESID 87 (I): CB 37.170 37.170 39.373 -2.203 RESID 87 (I): H 8.407 8.407 8.893 -0.486 RESID 88 (G): N 114.226 114.226 113.471 0.755 RESID 88 (G): C 172.666 172.666 172.548 0.118 RESID 88 (G): CA 44.208 44.208 43.478 0.730 RESID 88 (G): H 8.022 8.022 7.973 0.049 RESID 89 (V): N 119.262 119.262 119.350 -0.088 RESID 89 (V): HA 5.252 5.252 4.218 1.034 RESID 89 (V): C 174.219 174.219 174.531 -0.312 RESID 89 (V): CA 59.917 59.917 60.976 -1.059 RESID 89 (V): CB 34.792 34.792 33.567 1.225 RESID 89 (V): H 8.459 8.459 8.361 0.098 RESID 90 (D): N 123.464 123.464 123.779 -0.315 RESID 90 (D): HA 4.676 4.676 4.773 -0.097 RESID 90 (D): C 175.613 175.613 174.747 0.866 RESID 90 (D): CA 52.689 52.689 52.900 -0.211 RESID 90 (D): CB 44.565 44.565 43.487 1.077 RESID 90 (D): H 8.387 8.387 8.067 0.320 RESID 91 (F): N 119.869 119.869 119.351 0.518 RESID 91 (F): HA 4.766 4.766 4.521 0.245 RESID 91 (F): C 176.387 176.387 176.286 0.101 RESID 91 (F): CA 59.637 59.637 58.548 1.089 RESID 91 (F): CB 40.614 40.614 40.226 0.388 RESID 91 (F): H 9.207 9.207 8.463 0.744 RESID 92 (A): N 123.936 123.936 123.332 0.604 RESID 92 (A): HA 4.325 4.325 4.506 -0.181 RESID 92 (A): C 176.430 176.430 176.587 -0.157 RESID 92 (A): CA 52.064 52.064 52.199 -0.135 RESID 92 (A): CB 19.567 19.567 19.800 -0.233 RESID 92 (A): H 8.413 8.413 8.763 -0.350 RESID 93 (K): N 121.004 121.004 118.348 2.656 RESID 93 (K): HA 4.328 4.328 4.191 0.137 RESID 93 (K): C 176.363 176.363 175.345 1.018 RESID 93 (K): CA 56.167 56.167 57.817 -1.650 RESID 93 (K): CB 33.446 33.446 31.213 2.232 RESID 93 (K): H 8.467 8.467 8.772 -0.305 RESID 94 (S): N 117.296 117.296 114.453 2.843 RESID 94 (S): HA 4.324 4.324 4.556 -0.232 RESID 94 (S): C 173.081 173.081 173.690 -0.609 RESID 94 (S): CA 58.115 58.115 57.646 0.469 RESID 94 (S): CB 63.948 63.948 63.675 0.273 RESID 94 (S): H 8.294 8.294 8.176 0.118 N HA C CA CB H RESID 10 (D): -2.116 -0.452 0.031 -1.036 -1.073 -0.703 RESID 11 (T): 0.894 0.700 0.777 -0.062 -0.046 0.306 RESID 12 (I): 2.993 0.279 0.311 -0.572 0.459 0.500 RESID 13 (I): 2.506 0.530 -0.879 -0.401 0.207 1.309 RESID 14 (L): -0.195 0.592 0.606 -1.385 0.041 0.355 RESID 15 (R): -0.116 0.643 0.748 -0.148 -0.034 1.217 RESID 16 (N): -5.269 0.175 1.066 0.451 0.284 0.427 RESID 17 (I): -1.590 -0.398 1.221 -0.392 -1.503 -0.122 RESID 18 (A): 3.338 -0.121 ----- 0.157 -1.044 0.774 RESID 19 (P): ----- -0.037 0.843 1.496 0.569 ----- RESID 20 (H): -7.248 -0.008 1.156 0.609 1.674 -0.309 RESID 21 (T): 2.958 -0.298 0.681 0.371 0.038 -0.669 RESID 22 (V): -3.528 0.253 1.685 -0.574 -0.069 0.360 RESID 23 (V): 1.323 -0.468 -0.257 2.329 0.698 0.241 RESID 24 (D): -1.598 -0.027 0.213 0.061 -0.219 0.518 RESID 25 (S): -2.669 0.182 0.110 -0.763 -0.385 -0.741 RESID 26 (I): 0.709 -0.105 -1.541 0.465 0.373 -0.250 RESID 27 (M): -0.232 -0.286 0.174 -0.011 -0.212 0.462 RESID 28 (T): 0.462 -0.242 0.607 1.117 0.240 0.504 RESID 29 (A): -0.426 -0.147 0.335 0.085 -0.317 -0.646 RESID 30 (L): -5.917 -0.155 -0.623 0.794 0.742 0.014 RESID 31 (S): 0.038 0.162 ----- 1.191 1.949 0.057 RESID 32 (P): ----- -0.270 0.122 0.584 -1.082 ----- RESID 33 (Y): -4.564 0.002 -0.461 -1.734 0.959 0.469 RESID 34 (A): 2.192 -0.021 0.280 -0.536 2.174 -0.000 RESID 35 (S): 0.651 -0.342 -0.839 -0.923 -1.321 0.004 RESID 36 (L): 2.951 -0.233 -1.684 0.407 1.418 -0.176 RESID 37 (A): 1.381 -0.036 0.827 -0.973 0.259 -0.034 RESID 38 (V): -4.056 0.249 ----- 0.071 -0.298 -0.134 RESID 39 (N): -2.039 -0.017 0.520 0.188 -0.822 -0.405 RESID 40 (N): -0.734 -0.039 0.212 2.220 -0.373 -0.199 RESID 41 (I): 5.178 0.160 0.061 0.317 -1.155 0.392 RESID 42 (R): -0.381 0.004 0.093 -0.444 -1.351 1.010 RESID 43 (L): 0.622 -0.400 -1.241 -0.257 -0.033 0.267 RESID 44 (I): -5.014 -0.005 1.435 -2.621 -3.739 -1.924 RESID 45 (K): 2.215 0.205 1.277 -0.403 -0.024 0.846 RESID 46 (D): 1.787 -0.266 1.126 1.290 -0.537 0.736 RESID 47 (K): 4.440 -0.255 0.333 0.054 -0.546 0.344 RESID 48 (Q): -0.735 0.036 1.067 -0.447 0.157 0.030 RESID 49 (T): -4.935 -0.111 1.859 0.451 1.586 0.266 RESID 50 (Q): -1.988 -0.185 0.183 -0.139 -0.573 -0.064 RESID 51 (Q): 2.945 0.093 1.388 0.853 -3.128 0.288 RESID 52 (N): 0.729 0.116 0.931 0.188 -1.806 0.144 RESID 53 (R): -3.290 -0.100 0.221 1.600 1.555 -0.488 RESID 54 (G): -2.850 ----- -0.851 -0.299 ----- 0.242 RESID 55 (F): -3.262 1.162 0.959 -3.348 -1.054 -0.954 RESID 56 (A): -0.235 0.370 0.109 -1.701 0.393 0.751 RESID 57 (F): -3.251 0.626 0.901 -1.197 -0.884 0.717 RESID 58 (V): 0.640 0.257 -0.171 -0.004 -0.774 0.515 RESID 59 (Q): 4.733 0.129 0.583 0.744 -1.828 0.760 RESID 60 (L): 4.428 0.108 0.001 0.445 -1.849 0.895 RESID 61 (S): -3.769 -0.039 -0.412 0.522 -0.069 -0.240 RESID 62 (S): -4.729 0.147 0.647 -0.122 0.579 -0.149 RESID 63 (A): 2.058 -0.050 1.514 0.683 -0.714 0.594 RESID 64 (M): 7.585 -0.368 2.185 1.963 -0.859 0.547 RESID 65 (D): 0.667 -0.202 1.748 1.217 -0.468 -0.507 RESID 66 (A): -0.532 -0.117 -0.869 0.316 -0.712 0.447 RESID 67 (S): -0.959 -0.071 0.593 1.177 0.586 -0.025 RESID 68 (Q): -1.621 0.004 0.045 0.085 -0.172 0.584 RESID 69 (L): -0.783 0.104 -1.284 0.119 -1.323 0.147 RESID 70 (L): 0.004 -0.340 -0.542 1.352 -0.654 0.714 RESID 71 (Q): -3.019 -0.355 0.789 0.572 -0.485 -0.349 RESID 72 (I): 0.075 -0.147 1.679 -0.596 -0.001 -0.848 RESID 73 (L): -0.749 -0.347 1.127 0.155 -0.531 1.035 RESID 74 (Q): -0.656 -0.014 0.468 0.573 -0.458 0.910 RESID 75 (S): -0.867 0.225 -1.821 -1.422 0.883 -0.067 RESID 76 (L): -0.791 -0.286 -1.245 1.097 0.020 -0.551 RESID 77 (H): -1.703 -0.013 ----- -3.667 2.780 -0.193 RESID 78 (P): ----- 0.378 ----- 1.523 1.812 ----- RESID 79 (P): ----- 0.052 -0.804 -0.044 0.141 ----- RESID 80 (L): -0.285 -0.353 -1.054 2.257 1.270 0.194 RESID 81 (K): -1.279 0.919 0.926 -0.426 3.967 -0.432 RESID 82 (I): -6.974 -0.026 1.659 0.762 0.244 0.357 RESID 83 (D): 2.394 0.066 -1.347 -0.963 -1.008 0.922 RESID 84 (G): -7.960 ----- 1.098 0.284 ----- 0.250 RESID 85 (K): 2.702 -0.011 1.889 -2.003 -1.599 -0.443 RESID 86 (T): 5.017 0.228 0.340 1.304 -1.040 0.531 RESID 87 (I): 4.679 0.317 1.508 -1.734 -2.203 -0.486 RESID 88 (G): 0.755 ----- 0.118 0.730 ----- 0.049 RESID 89 (V): -0.088 1.034 -0.312 -1.059 1.225 0.098 RESID 90 (D): -0.315 -0.097 0.866 -0.211 1.077 0.320 RESID 91 (F): 0.518 0.245 0.101 1.089 0.388 0.744 RESID 92 (A): 0.604 -0.181 -0.157 -0.135 -0.233 -0.350 RESID 93 (K): 2.656 0.137 1.018 -1.650 2.232 -0.305 RESID 94 (S): 2.843 -0.232 -0.609 0.469 0.273 0.118 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 82 Average Difference: 0.256 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 89 Average Difference: -0.031 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 81 Average Difference: -0.328 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 86 Average Difference: -0.028 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 83 Average Difference: 0.111 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 82 Average Difference: -0.149 +/- 0.556 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 122.841 -1.570 RESID 9 (M): HA 4.547 4.547 4.228 0.319 RESID 9 (M): C 174.609 174.609 174.892 -0.283 RESID 9 (M): CA 55.517 55.517 56.029 -0.512 RESID 9 (M): CB 31.700 31.700 33.135 -1.435 RESID 9 (M): H 8.419 8.419 8.800 -0.381 RESID 10 (D): N 117.304 117.304 119.698 -2.394 RESID 10 (D): HA 4.451 4.451 4.791 -0.340 RESID 10 (D): C 174.682 174.682 174.258 0.424 RESID 10 (D): CA 53.247 53.247 54.554 -1.307 RESID 10 (D): CB 40.774 40.774 41.570 -0.796 RESID 10 (D): H 7.942 7.942 8.516 -0.574 RESID 11 (T): N 114.819 114.819 113.691 1.128 RESID 11 (T): HA 5.468 5.468 4.740 0.728 RESID 11 (T): C 173.587 173.587 172.447 1.140 RESID 11 (T): CA 61.643 61.643 61.626 0.017 RESID 11 (T): CB 71.689 71.689 71.454 0.235 RESID 11 (T): H 7.761 7.761 7.664 0.097 RESID 12 (I): N 123.626 123.626 121.768 1.858 RESID 12 (I): HA 4.938 4.938 4.696 0.242 RESID 12 (I): C 173.746 173.746 173.805 -0.059 RESID 12 (I): CA 59.086 59.086 59.708 -0.622 RESID 12 (I): CB 41.001 41.001 39.615 1.386 RESID 12 (I): H 9.118 9.118 8.157 0.961 RESID 13 (I): N 123.263 123.263 124.423 -1.160 RESID 13 (I): HA 5.166 5.166 4.415 0.751 RESID 13 (I): C 172.943 172.943 175.320 -2.377 RESID 13 (I): CA 58.488 58.488 59.464 -0.976 RESID 13 (I): CB 41.991 41.991 40.099 1.892 RESID 13 (I): H 9.259 9.259 7.901 1.358 RESID 14 (L): N 125.686 125.686 125.954 -0.268 RESID 14 (L): HA 5.174 5.174 4.554 0.620 RESID 14 (L): C 175.794 175.794 175.950 -0.156 RESID 14 (L): CA 52.268 52.268 53.924 -1.656 RESID 14 (L): CB 43.162 43.162 42.596 0.566 RESID 14 (L): H 8.827 8.827 8.107 0.720 RESID 15 (R): N 120.289 120.289 121.859 -1.570 RESID 15 (R): HA 5.032 5.032 4.720 0.312 RESID 15 (R): C 175.757 175.757 175.324 0.433 RESID 15 (R): CA 54.728 54.728 55.232 -0.504 RESID 15 (R): CB 33.973 33.973 33.919 0.055 RESID 15 (R): H 9.098 9.098 7.916 1.182 RESID 16 (N): N 115.598 115.598 120.222 -4.624 RESID 16 (N): HA 4.328 4.328 4.327 0.001 RESID 16 (N): C 174.269 174.269 173.660 0.609 RESID 16 (N): CA 54.080 54.080 53.816 0.264 RESID 16 (N): CB 38.181 38.181 37.742 0.439 RESID 16 (N): H 8.272 8.272 8.550 -0.278 RESID 17 (I): N 116.192 116.192 119.222 -3.030 RESID 17 (I): HA 3.771 3.771 4.199 -0.428 RESID 17 (I): C 176.869 176.869 175.646 1.223 RESID 17 (I): CA 59.405 59.405 58.575 0.830 RESID 17 (I): CB 37.678 37.678 37.150 0.528 RESID 17 (I): H 7.647 7.647 7.069 0.578 RESID 18 (A): N 131.511 131.511 131.134 0.377 RESID 18 (A): HA 4.320 4.320 4.466 -0.146 RESID 18 (A): CA 51.027 51.027 50.792 0.235 RESID 18 (A): CB 17.020 17.020 18.064 -1.044 RESID 18 (A): H 9.199 9.199 8.683 0.516 RESID 19 (P): HA 4.342 4.342 4.388 -0.046 RESID 19 (P): C 176.909 176.909 176.037 0.872 RESID 19 (P): CA 65.557 65.557 64.048 1.509 RESID 19 (P): CB 32.463 32.463 31.660 0.803 RESID 20 (H): N 109.918 109.918 116.243 -6.325 RESID 20 (H): HA 4.777 4.777 4.789 -0.012 RESID 20 (H): C 175.678 175.678 174.595 1.083 RESID 20 (H): CA 55.177 55.177 55.270 -0.093 RESID 20 (H): CB 30.529 30.529 29.360 1.169 RESID 20 (H): H 7.984 7.984 8.020 -0.036 RESID 21 (T): N 121.160 121.160 118.428 2.732 RESID 21 (T): HA 4.070 4.070 4.430 -0.360 RESID 21 (T): C 174.076 174.076 173.552 0.524 RESID 21 (T): CA 64.336 64.336 62.381 1.955 RESID 21 (T): CB 69.361 69.361 69.329 0.033 RESID 21 (T): H 6.827 6.827 7.491 -0.664 RESID 22 (V): N 119.483 119.483 121.253 -1.770 RESID 22 (V): HA 4.720 4.720 4.433 0.287 RESID 22 (V): C 177.937 177.937 176.033 1.904 RESID 22 (V): CA 58.985 58.985 60.000 -1.015 RESID 22 (V): CB 34.028 34.028 34.875 -0.847 RESID 22 (V): H 8.304 8.304 8.199 0.105 RESID 23 (V): N 122.330 122.330 123.628 -1.298 RESID 23 (V): HA 3.476 3.476 3.598 -0.122 RESID 23 (V): C 177.840 177.840 177.624 0.216 RESID 23 (V): CA 67.171 67.171 65.441 1.730 RESID 23 (V): CB 31.654 31.654 31.823 -0.169 RESID 23 (V): H 8.860 8.860 8.740 0.120 RESID 24 (D): N 118.929 118.929 119.176 -0.247 RESID 24 (D): HA 4.324 4.324 4.362 -0.038 RESID 24 (D): C 178.139 178.139 178.337 -0.198 RESID 24 (D): CA 57.508 57.508 57.635 -0.127 RESID 24 (D): CB 40.618 40.618 40.769 -0.151 RESID 24 (D): H 8.798 8.798 8.550 0.248 RESID 25 (S): N 113.808 113.808 116.231 -2.423 RESID 25 (S): HA 4.343 4.343 4.249 0.094 RESID 25 (S): C 177.038 177.038 177.051 -0.013 RESID 25 (S): CA 61.002 61.002 61.714 -0.712 RESID 25 (S): CB 62.116 62.116 62.993 -0.877 RESID 25 (S): H 7.522 7.522 7.608 -0.086 RESID 26 (I): N 122.519 122.519 121.798 0.721 RESID 26 (I): HA 3.580 3.580 3.701 -0.121 RESID 26 (I): C 176.635 176.635 178.361 -1.726 RESID 26 (I): CA 65.165 65.165 64.750 0.415 RESID 26 (I): CB 37.504 37.504 37.082 0.422 RESID 26 (I): H 7.360 7.360 7.799 -0.439 RESID 27 (M): N 118.314 118.314 118.200 0.114 RESID 27 (M): HA 3.923 3.923 4.264 -0.341 RESID 27 (M): C 179.299 179.299 179.028 0.271 RESID 27 (M): CA 58.969 58.969 58.651 0.318 RESID 27 (M): CB 31.962 31.962 32.281 -0.319 RESID 27 (M): H 8.071 8.071 7.612 0.459 RESID 28 (T): N 115.656 115.656 115.999 -0.343 RESID 28 (T): HA 3.909 3.909 4.027 -0.118 RESID 28 (T): C 176.593 176.593 176.080 0.513 RESID 28 (T): CA 66.572 66.572 65.590 0.982 RESID 28 (T): CB 68.691 68.691 68.485 0.206 RESID 28 (T): H 8.495 8.495 7.867 0.628 RESID 29 (A): N 122.758 122.758 123.165 -0.407 RESID 29 (A): HA 4.206 4.206 4.299 -0.093 RESID 29 (A): C 178.294 178.294 178.345 -0.051 RESID 29 (A): CA 54.413 54.413 54.218 0.195 RESID 29 (A): CB 19.139 19.139 18.729 0.410 RESID 29 (A): H 7.502 7.502 8.428 -0.926 RESID 30 (L): N 111.753 111.753 118.385 -6.632 RESID 30 (L): HA 4.626 4.626 4.649 -0.023 RESID 30 (L): C 177.647 177.647 178.185 -0.538 RESID 30 (L): CA 55.298 55.298 54.196 1.102 RESID 30 (L): CB 43.136 43.136 42.120 1.016 RESID 30 (L): H 7.632 7.632 7.637 -0.005 RESID 31 (S): N 117.879 117.879 118.064 -0.185 RESID 31 (S): HA 4.593 4.593 4.413 0.180 RESID 31 (S): CA 62.769 62.769 62.435 0.334 RESID 31 (S): CB 63.014 63.014 62.126 0.888 RESID 31 (S): H 7.959 7.959 7.513 0.446 RESID 32 (P): HA 4.167 4.167 4.428 -0.261 RESID 32 (P): C 176.529 176.529 176.521 0.008 RESID 32 (P): CA 64.668 64.668 64.277 0.391 RESID 32 (P): CB 30.522 30.522 31.358 -0.836 RESID 33 (Y): N 113.088 113.088 117.445 -4.357 RESID 33 (Y): HA 4.619 4.619 4.584 0.035 RESID 33 (Y): C 174.870 174.870 175.378 -0.508 RESID 33 (Y): CA 56.724 56.724 58.616 -1.892 RESID 33 (Y): CB 40.679 40.679 39.490 1.189 RESID 33 (Y): H 7.763 7.763 7.340 0.423 RESID 34 (A): N 120.153 120.153 117.844 2.309 RESID 34 (A): HA 4.475 4.475 4.539 -0.064 RESID 34 (A): C 174.951 174.951 174.651 0.300 RESID 34 (A): CA 51.497 51.497 51.672 -0.175 RESID 34 (A): CB 22.465 22.465 20.439 2.026 RESID 34 (A): H 7.893 7.893 7.675 0.218 RESID 35 (S): N 116.020 116.020 115.418 0.602 RESID 35 (S): HA 4.552 4.552 4.829 -0.277 RESID 35 (S): C 173.636 173.636 174.306 -0.670 RESID 35 (S): CA 57.074 57.074 58.103 -1.029 RESID 35 (S): CB 62.425 62.425 63.485 -1.060 RESID 35 (S): H 8.524 8.524 8.495 0.029 RESID 36 (L): N 126.128 126.128 122.581 3.547 RESID 36 (L): HA 4.612 4.612 4.832 -0.220 RESID 36 (L): C 174.412 174.412 176.352 -1.940 RESID 36 (L): CA 53.671 53.671 53.575 0.096 RESID 36 (L): CB 44.941 44.941 43.261 1.680 RESID 36 (L): H 8.087 8.087 8.277 -0.190 RESID 37 (A): N 122.973 122.973 122.153 0.820 RESID 37 (A): HA 4.713 4.713 4.665 0.048 RESID 37 (A): C 178.657 178.657 177.838 0.819 RESID 37 (A): CA 50.220 50.220 51.582 -1.362 RESID 37 (A): CB 21.462 21.462 21.320 0.142 RESID 37 (A): H 8.295 8.295 8.228 0.067 RESID 38 (V): N 120.371 120.371 123.365 -2.994 RESID 38 (V): HA 3.790 3.790 3.618 0.172 RESID 38 (V): CA 66.004 66.004 65.634 0.370 RESID 38 (V): CB 31.690 31.690 31.974 -0.284 RESID 38 (V): H 8.650 8.650 8.818 -0.168 RESID 39 (N): N 114.240 114.240 114.743 -0.503 RESID 39 (N): HA 4.614 4.614 4.636 -0.022 RESID 39 (N): C 175.715 175.715 175.375 0.340 RESID 39 (N): CA 54.439 54.439 54.422 0.017 RESID 39 (N): CB 37.464 37.464 37.577 -0.113 RESID 39 (N): H 8.091 8.091 8.561 -0.470 RESID 40 (N): N 116.388 116.388 117.224 -0.836 RESID 40 (N): HA 4.864 4.864 4.969 -0.105 RESID 40 (N): C 173.459 173.459 173.203 0.256 RESID 40 (N): CA 54.519 54.519 52.317 2.202 RESID 40 (N): CB 40.087 40.087 40.487 -0.400 RESID 40 (N): H 8.132 8.132 8.399 -0.267 RESID 41 (I): N 119.763 119.763 114.657 5.106 RESID 41 (I): HA 4.869 4.869 4.856 0.013 RESID 41 (I): C 174.445 174.445 174.344 0.101 RESID 41 (I): CA 60.182 60.182 59.843 0.339 RESID 41 (I): CB 39.408 39.408 40.770 -1.362 RESID 41 (I): H 7.685 7.685 7.330 0.355 RESID 42 (R): N 126.605 126.605 126.160 0.445 RESID 42 (R): HA 4.734 4.734 4.710 0.024 RESID 42 (R): C 174.592 174.592 174.060 0.532 RESID 42 (R): CA 54.692 54.692 54.635 0.057 RESID 42 (R): CB 32.280 32.280 34.684 -2.404 RESID 42 (R): H 9.212 9.212 8.444 0.768 RESID 43 (L): N 127.710 127.710 126.743 0.967 RESID 43 (L): HA 4.319 4.319 4.677 -0.358 RESID 43 (L): C 175.289 175.289 175.989 -0.700 RESID 43 (L): CA 54.011 54.011 53.103 0.908 RESID 43 (L): CB 43.209 43.209 42.385 0.824 RESID 43 (L): H 8.903 8.903 8.685 0.218 RESID 44 (I): N 124.488 124.488 128.210 -3.722 RESID 44 (I): HA 4.099 4.099 3.920 0.179 RESID 44 (I): C 176.243 176.243 174.530 1.713 RESID 44 (I): CA 59.798 59.798 61.886 -2.087 RESID 44 (I): CB 35.484 35.484 38.009 -2.525 RESID 44 (I): H 6.868 6.868 8.589 -1.721 RESID 45 (K): N 129.531 129.531 128.638 0.893 RESID 45 (K): HA 4.709 4.709 4.361 0.348 RESID 45 (K): C 176.145 176.145 175.501 0.644 RESID 45 (K): CA 54.578 54.578 56.070 -1.492 RESID 45 (K): CB 35.087 35.087 33.863 1.224 RESID 45 (K): H 9.033 9.033 7.995 1.038 RESID 46 (D): N 123.192 123.192 122.514 0.678 RESID 46 (D): HA 4.526 4.526 4.810 -0.284 RESID 46 (D): C 177.108 177.108 175.674 1.434 RESID 46 (D): CA 53.859 53.859 52.766 1.093 RESID 46 (D): CB 42.891 42.891 43.798 -0.907 RESID 46 (D): H 8.645 8.645 8.136 0.509 RESID 47 (K): N 126.940 126.940 121.530 5.410 RESID 47 (K): HA 3.983 3.983 4.387 -0.404 RESID 47 (K): C 177.408 177.408 176.803 0.605 RESID 47 (K): CA 58.805 58.805 57.916 0.889 RESID 47 (K): CB 32.396 32.396 33.004 -0.608 RESID 47 (K): H 8.915 8.915 8.494 0.421 RESID 48 (Q): N 116.852 116.852 117.992 -1.140 RESID 48 (Q): HA 4.316 4.316 4.222 0.094 RESID 48 (Q): C 177.822 177.822 176.588 1.234 RESID 48 (Q): CA 57.946 57.946 58.093 -0.147 RESID 48 (Q): CB 29.352 29.352 28.971 0.381 RESID 48 (Q): H 8.615 8.615 8.398 0.217 RESID 49 (T): N 108.192 108.192 111.125 -2.933 RESID 49 (T): HA 4.337 4.337 4.421 -0.084 RESID 49 (T): C 175.848 175.848 174.511 1.337 RESID 49 (T): CA 61.996 61.996 61.644 0.352 RESID 49 (T): CB 70.662 70.662 69.051 1.611 RESID 49 (T): H 8.148 8.148 7.876 0.272 RESID 50 (Q): N 114.467 114.467 117.389 -2.922 RESID 50 (Q): HA 3.898 3.898 4.109 -0.211 RESID 50 (Q): C 174.618 174.618 174.782 -0.164 RESID 50 (Q): CA 57.397 57.397 57.334 0.063 RESID 50 (Q): CB 26.124 26.124 26.499 -0.375 RESID 50 (Q): H 8.256 8.256 8.673 -0.417 RESID 51 (Q): N 116.721 116.721 114.906 1.815 RESID 51 (Q): HA 4.519 4.519 4.372 0.147 RESID 51 (Q): C 175.799 175.799 175.098 0.701 RESID 51 (Q): CA 54.428 54.428 54.041 0.387 RESID 51 (Q): CB 30.296 30.296 32.517 -2.221 RESID 51 (Q): H 7.769 7.769 7.543 0.226 RESID 52 (N): N 119.547 119.547 119.692 -0.145 RESID 52 (N): HA 4.708 4.708 4.602 0.106 RESID 52 (N): C 176.894 176.894 176.162 0.732 RESID 52 (N): CA 53.998 53.998 53.964 0.034 RESID 52 (N): CB 37.331 37.331 38.954 -1.623 RESID 52 (N): H 8.830 8.830 8.909 -0.079 RESID 53 (R): N 121.726 121.726 124.893 -3.167 RESID 53 (R): HA 4.203 4.203 4.226 -0.023 RESID 53 (R): C 176.564 176.564 176.535 0.029 RESID 53 (R): CA 57.098 57.098 56.085 1.013 RESID 53 (R): CB 30.886 30.886 29.781 1.105 RESID 53 (R): H 8.420 8.420 8.082 0.338 RESID 54 (G): N 104.268 104.268 106.090 -1.822 RESID 54 (G): C 172.016 172.016 172.710 -0.694 RESID 54 (G): CA 44.902 44.902 44.847 0.055 RESID 54 (G): H 8.700 8.700 8.463 0.237 RESID 55 (F): N 114.641 114.641 117.826 -3.185 RESID 55 (F): HA 5.969 5.969 5.031 0.938 RESID 55 (F): C 174.358 174.358 173.841 0.517 RESID 55 (F): CA 53.939 53.939 56.906 -2.967 RESID 55 (F): CB 42.087 42.087 42.908 -0.821 RESID 55 (F): H 6.721 6.721 7.681 -0.960 RESID 56 (A): N 122.120 122.120 123.605 -1.485 RESID 56 (A): HA 5.095 5.095 4.851 0.244 RESID 56 (A): C 174.558 174.558 175.031 -0.473 RESID 56 (A): CA 49.927 49.927 51.295 -1.368 RESID 56 (A): CB 22.945 22.945 22.250 0.695 RESID 56 (A): H 8.979 8.979 8.393 0.586 RESID 57 (F): N 118.763 118.763 122.877 -4.114 RESID 57 (F): HA 5.511 5.511 4.777 0.735 RESID 57 (F): C 175.516 175.516 174.498 1.018 RESID 57 (F): CA 56.253 56.253 57.740 -1.487 RESID 57 (F): CB 41.611 41.611 41.163 0.448 RESID 57 (F): H 8.778 8.778 8.266 0.512 RESID 58 (V): N 123.023 123.023 121.631 1.392 RESID 58 (V): HA 4.781 4.781 4.501 0.280 RESID 58 (V): C 173.444 173.444 173.710 -0.266 RESID 58 (V): CA 61.179 61.179 60.748 0.430 RESID 58 (V): CB 33.526 33.526 34.762 -1.236 RESID 58 (V): H 9.312 9.312 8.034 1.278 RESID 59 (Q): N 129.498 129.498 123.797 5.701 RESID 59 (Q): HA 4.888 4.888 4.700 0.188 RESID 59 (Q): C 174.677 174.677 173.938 0.739 RESID 59 (Q): CA 55.204 55.204 54.378 0.826 RESID 59 (Q): CB 30.326 30.326 32.618 -2.292 RESID 59 (Q): H 8.907 8.907 8.348 0.559 RESID 60 (L): N 127.718 127.718 122.629 5.089 RESID 60 (L): HA 4.862 4.862 4.676 0.186 RESID 60 (L): C 177.248 177.248 177.437 -0.189 RESID 60 (L): CA 53.243 53.243 52.486 0.757 RESID 60 (L): CB 41.995 41.995 44.530 -2.535 RESID 60 (L): H 8.774 8.774 7.823 0.951 RESID 61 (S): N 112.701 112.701 114.766 -2.065 RESID 61 (S): HA 4.192 4.192 4.045 0.147 RESID 61 (S): C 173.839 173.839 174.454 -0.615 RESID 61 (S): CA 60.890 60.890 60.598 0.292 RESID 61 (S): CB 63.642 63.642 63.637 0.005 RESID 61 (S): H 8.792 8.792 8.744 0.048 RESID 62 (S): N 110.256 110.256 111.285 -1.029 RESID 62 (S): HA 4.770 4.770 4.418 0.352 RESID 62 (S): C 174.043 174.043 173.701 0.342 RESID 62 (S): CA 56.839 56.839 56.404 0.435 RESID 62 (S): CB 66.356 66.356 66.100 0.256 RESID 62 (S): H 7.550 7.550 7.450 0.100 RESID 63 (A): N 125.064 125.064 124.155 0.909 RESID 63 (A): HA 4.384 4.384 4.379 0.005 RESID 63 (A): C 180.168 180.168 179.150 1.018 RESID 63 (A): CA 54.544 54.544 55.033 -0.489 RESID 63 (A): CB 18.284 18.284 19.011 -0.727 RESID 63 (A): H 9.151 9.151 8.793 0.358 RESID 64 (M): N 119.416 119.416 116.865 2.551 RESID 64 (M): HA 4.270 4.270 4.038 0.232 RESID 64 (M): C 178.312 178.312 177.382 0.930 RESID 64 (M): CA 58.653 58.653 59.043 -0.390 RESID 64 (M): CB 32.010 32.010 31.605 0.405 RESID 64 (M): H 8.423 8.423 8.386 0.037 RESID 65 (D): N 120.309 120.309 119.823 0.486 RESID 65 (D): HA 4.415 4.415 4.383 0.032 RESID 65 (D): C 179.109 179.109 178.013 1.096 RESID 65 (D): CA 57.239 57.239 57.885 -0.645 RESID 65 (D): CB 40.947 40.947 39.781 1.166 RESID 65 (D): H 7.984 7.984 8.575 -0.591 RESID 66 (A): N 122.883 122.883 121.719 1.164 RESID 66 (A): HA 4.027 4.027 4.020 0.007 RESID 66 (A): C 178.172 178.172 179.771 -1.599 RESID 66 (A): CA 55.789 55.789 55.365 0.423 RESID 66 (A): CB 18.267 18.267 18.314 -0.047 RESID 66 (A): H 8.023 8.023 7.561 0.462 RESID 67 (S): N 112.975 112.975 114.049 -1.074 RESID 67 (S): HA 4.228 4.228 4.260 -0.032 RESID 67 (S): C 177.181 177.181 176.975 0.206 RESID 67 (S): CA 62.615 62.615 61.672 0.943 RESID 67 (S): CB 62.644 62.644 62.810 -0.166 RESID 67 (S): H 8.562 8.562 7.911 0.651 RESID 68 (Q): N 120.520 120.520 122.314 -1.794 RESID 68 (Q): HA 4.093 4.093 4.036 0.057 RESID 68 (Q): C 178.197 178.197 178.316 -0.119 RESID 68 (Q): CA 58.937 58.937 58.858 0.079 RESID 68 (Q): CB 28.564 28.564 28.851 -0.287 RESID 68 (Q): H 8.175 8.175 8.056 0.119 RESID 69 (L): N 119.631 119.631 121.077 -1.446 RESID 69 (L): HA 4.194 4.194 4.003 0.191 RESID 69 (L): C 177.898 177.898 179.204 -1.306 RESID 69 (L): CA 57.533 57.533 57.821 -0.288 RESID 69 (L): CB 40.602 40.602 41.916 -1.314 RESID 69 (L): H 7.924 7.924 8.636 -0.712 RESID 70 (L): N 119.649 119.649 117.986 1.663 RESID 70 (L): HA 3.562 3.562 3.900 -0.338 RESID 70 (L): C 177.977 177.977 178.557 -0.580 RESID 70 (L): CA 59.204 59.204 57.495 1.709 RESID 70 (L): CB 41.189 41.189 41.612 -0.423 RESID 70 (L): H 8.405 8.405 7.741 0.664 RESID 71 (Q): N 116.221 116.221 119.040 -2.819 RESID 71 (Q): HA 3.938 3.938 4.140 -0.202 RESID 71 (Q): C 179.411 179.411 178.514 0.897 RESID 71 (Q): CA 59.029 59.029 58.347 0.682 RESID 71 (Q): CB 28.425 28.425 28.731 -0.306 RESID 71 (Q): H 7.768 7.768 7.919 -0.151 RESID 72 (I): N 120.460 120.460 120.542 -0.082 RESID 72 (I): HA 3.605 3.605 3.798 -0.193 RESID 72 (I): C 179.379 179.379 177.663 1.716 RESID 72 (I): CA 64.659 64.659 64.994 -0.335 RESID 72 (I): CB 38.253 38.253 38.396 -0.143 RESID 72 (I): H 7.813 7.813 8.599 -0.786 RESID 73 (L): N 117.930 117.930 118.992 -1.062 RESID 73 (L): HA 3.796 3.796 4.169 -0.373 RESID 73 (L): C 179.986 179.986 177.604 2.382 RESID 73 (L): CA 57.497 57.497 57.107 0.390 RESID 73 (L): CB 41.805 41.805 42.243 -0.438 RESID 73 (L): H 8.559 8.559 7.606 0.953 RESID 74 (Q): N 115.826 115.826 114.964 0.862 RESID 74 (Q): HA 4.078 4.078 4.199 -0.121 RESID 74 (Q): C 177.298 177.298 176.684 0.614 RESID 74 (Q): CA 58.250 58.250 57.116 1.134 RESID 74 (Q): CB 28.302 28.302 29.088 -0.786 RESID 74 (Q): H 8.532 8.532 7.482 1.050 RESID 75 (S): N 113.277 113.277 114.353 -1.076 RESID 75 (S): HA 4.507 4.507 4.248 0.259 RESID 75 (S): C 173.692 173.692 174.949 -1.257 RESID 75 (S): CA 58.407 58.407 59.811 -1.404 RESID 75 (S): CB 64.275 64.275 63.558 0.717 RESID 75 (S): H 7.440 7.440 7.585 -0.145 RESID 76 (L): N 123.030 123.030 123.256 -0.226 RESID 76 (L): HA 3.987 3.987 4.329 -0.342 RESID 76 (L): C 176.401 176.401 177.770 -1.369 RESID 76 (L): CA 56.010 56.010 54.938 1.072 RESID 76 (L): CB 42.701 42.701 42.477 0.224 RESID 76 (L): H 6.786 6.786 7.297 -0.511 RESID 77 (H): N 120.900 120.900 121.447 -0.547 RESID 77 (H): HA 4.493 4.493 4.518 -0.025 RESID 77 (H): CA 53.740 53.740 58.830 -5.090 RESID 77 (H): CB 31.580 31.580 28.890 2.690 RESID 77 (H): H 8.357 8.357 8.525 -0.168 RESID 78 (P): HA 4.627 4.627 4.769 -0.142 RESID 78 (P): CA 62.448 62.448 61.592 0.856 RESID 78 (P): CB 32.844 32.844 31.045 1.799 RESID 79 (P): HA 4.231 4.231 4.176 0.055 RESID 79 (P): C 175.799 175.799 176.556 -0.757 RESID 79 (P): CA 62.624 62.624 62.853 -0.229 RESID 79 (P): CB 32.593 32.593 32.565 0.028 RESID 80 (L): N 121.651 121.651 122.048 -0.397 RESID 80 (L): HA 3.971 3.971 4.319 -0.348 RESID 80 (L): C 174.875 174.875 175.596 -0.721 RESID 80 (L): CA 56.171 56.171 54.846 1.325 RESID 80 (L): CB 42.675 42.675 42.408 0.266 RESID 80 (L): H 8.384 8.384 8.213 0.171 RESID 81 (K): N 126.172 126.172 127.517 -1.345 RESID 81 (K): HA 5.450 5.450 4.683 0.767 RESID 81 (K): C 176.310 176.310 175.563 0.747 RESID 81 (K): CA 54.328 54.328 54.982 -0.654 RESID 81 (K): CB 36.323 36.323 33.956 2.367 RESID 81 (K): H 8.042 8.042 8.350 -0.308 RESID 82 (I): N 119.954 119.954 127.293 -7.339 RESID 82 (I): HA 4.147 4.147 4.314 -0.167 RESID 82 (I): C 176.640 176.640 174.770 1.870 RESID 82 (I): CA 60.991 60.991 60.487 0.504 RESID 82 (I): CB 40.795 40.795 42.231 -1.436 RESID 82 (I): H 8.228 8.228 8.221 0.007 RESID 83 (D): N 130.602 130.602 128.777 1.825 RESID 83 (D): HA 4.362 4.362 4.356 0.006 RESID 83 (D): C 175.085 175.085 176.786 -1.701 RESID 83 (D): CA 55.748 55.748 56.584 -0.836 RESID 83 (D): CB 39.586 39.586 40.432 -0.846 RESID 83 (D): H 9.722 9.722 8.869 0.853 RESID 84 (G): N 101.547 101.547 109.496 -7.949 RESID 84 (G): C 173.949 173.949 172.868 1.081 RESID 84 (G): CA 45.247 45.247 44.934 0.312 RESID 84 (G): H 8.599 8.599 8.477 0.122 RESID 85 (K): N 120.846 120.846 117.655 3.191 RESID 85 (K): HA 4.560 4.560 4.499 0.061 RESID 85 (K): C 175.798 175.798 173.973 1.825 RESID 85 (K): CA 52.898 52.898 55.212 -2.314 RESID 85 (K): CB 32.937 32.937 33.595 -0.658 RESID 85 (K): H 7.578 7.578 8.327 -0.749 RESID 86 (T): N 119.548 119.548 114.979 4.569 RESID 86 (T): HA 4.395 4.395 4.289 0.106 RESID 86 (T): C 174.696 174.696 174.147 0.549 RESID 86 (T): CA 63.603 63.603 62.703 0.900 RESID 86 (T): CB 68.329 68.329 69.386 -1.057 RESID 86 (T): H 8.758 8.758 8.274 0.484 RESID 87 (I): N 132.086 132.086 127.189 4.897 RESID 87 (I): HA 4.528 4.528 4.287 0.241 RESID 87 (I): C 176.269 176.269 174.256 2.013 RESID 87 (I): CA 57.599 57.599 59.519 -1.920 RESID 87 (I): CB 37.170 37.170 40.446 -3.276 RESID 87 (I): H 8.407 8.407 9.006 -0.599 RESID 88 (G): N 114.226 114.226 112.883 1.343 RESID 88 (G): C 172.666 172.666 172.664 0.002 RESID 88 (G): CA 44.208 44.208 43.421 0.787 RESID 88 (G): H 8.022 8.022 8.022 -0.000 RESID 89 (V): N 119.262 119.262 119.400 -0.138 RESID 89 (V): HA 5.252 5.252 4.278 0.974 RESID 89 (V): C 174.219 174.219 174.204 0.015 RESID 89 (V): CA 59.917 59.917 61.157 -1.240 RESID 89 (V): CB 34.792 34.792 34.753 0.039 RESID 89 (V): H 8.459 8.459 8.408 0.051 RESID 90 (D): N 123.464 123.464 123.071 0.393 RESID 90 (D): HA 4.676 4.676 4.745 -0.069 RESID 90 (D): C 175.613 175.613 174.755 0.858 RESID 90 (D): CA 52.689 52.689 52.700 -0.011 RESID 90 (D): CB 44.565 44.565 43.907 0.658 RESID 90 (D): H 8.387 8.387 8.111 0.276 RESID 91 (F): N 119.869 119.869 118.966 0.903 RESID 91 (F): HA 4.766 4.766 4.429 0.337 RESID 91 (F): C 176.387 176.387 176.442 -0.055 RESID 91 (F): CA 59.637 59.637 58.142 1.495 RESID 91 (F): CB 40.614 40.614 40.458 0.156 RESID 91 (F): H 9.207 9.207 8.515 0.692 RESID 92 (A): N 123.936 123.936 122.902 1.034 RESID 92 (A): HA 4.325 4.325 4.076 0.249 RESID 92 (A): C 176.430 176.430 176.526 -0.096 RESID 92 (A): CA 52.064 52.064 53.406 -1.342 RESID 92 (A): CB 19.567 19.567 17.474 2.093 RESID 92 (A): H 8.413 8.413 8.752 -0.339 RESID 93 (K): N 121.004 121.004 121.559 -0.555 RESID 93 (K): HA 4.328 4.328 4.521 -0.193 RESID 93 (K): C 176.363 176.363 175.194 1.169 RESID 93 (K): CA 56.167 56.167 55.299 0.868 RESID 93 (K): CB 33.446 33.446 35.337 -1.891 RESID 93 (K): H 8.467 8.467 8.064 0.403 RESID 94 (S): N 117.296 117.296 115.689 1.607 RESID 94 (S): HA 4.324 4.324 4.592 -0.268 RESID 94 (S): C 173.081 173.081 172.766 0.315 RESID 94 (S): CA 58.115 58.115 58.922 -0.807 RESID 94 (S): CB 63.948 63.948 63.346 0.602 RESID 94 (S): H 8.294 8.294 8.757 -0.463 N HA C CA CB H RESID 10 (D): -2.394 -0.340 0.424 -1.307 -0.796 -0.574 RESID 11 (T): 1.128 0.728 1.140 0.017 0.235 0.097 RESID 12 (I): 1.858 0.242 -0.059 -0.622 1.386 0.961 RESID 13 (I): -1.160 0.751 -2.377 -0.976 1.892 1.358 RESID 14 (L): -0.268 0.620 -0.156 -1.656 0.566 0.720 RESID 15 (R): -1.570 0.312 0.433 -0.504 0.055 1.182 RESID 16 (N): -4.624 0.001 0.609 0.264 0.439 -0.278 RESID 17 (I): -3.030 -0.428 1.223 0.830 0.528 0.578 RESID 18 (A): 0.377 -0.146 ----- 0.235 -1.044 0.516 RESID 19 (P): ----- -0.046 0.872 1.509 0.803 ----- RESID 20 (H): -6.325 -0.012 1.083 -0.093 1.169 -0.036 RESID 21 (T): 2.732 -0.360 0.524 1.955 0.033 -0.664 RESID 22 (V): -1.770 0.287 1.904 -1.015 -0.847 0.105 RESID 23 (V): -1.298 -0.122 0.216 1.730 -0.169 0.120 RESID 24 (D): -0.247 -0.038 -0.198 -0.127 -0.151 0.248 RESID 25 (S): -2.423 0.094 -0.013 -0.712 -0.877 -0.086 RESID 26 (I): 0.721 -0.121 -1.726 0.415 0.422 -0.439 RESID 27 (M): 0.114 -0.341 0.271 0.318 -0.319 0.459 RESID 28 (T): -0.343 -0.118 0.513 0.982 0.206 0.628 RESID 29 (A): -0.407 -0.093 -0.051 0.195 0.410 -0.926 RESID 30 (L): -6.632 -0.023 -0.538 1.102 1.016 -0.005 RESID 31 (S): -0.185 0.180 ----- 0.334 0.888 0.446 RESID 32 (P): ----- -0.261 0.008 0.391 -0.836 ----- RESID 33 (Y): -4.357 0.035 -0.508 -1.892 1.189 0.423 RESID 34 (A): 2.309 -0.064 0.300 -0.175 2.026 0.218 RESID 35 (S): 0.602 -0.277 -0.670 -1.029 -1.060 0.029 RESID 36 (L): 3.547 -0.220 -1.940 0.096 1.680 -0.190 RESID 37 (A): 0.820 0.048 0.819 -1.362 0.142 0.067 RESID 38 (V): -2.994 0.172 ----- 0.370 -0.284 -0.168 RESID 39 (N): -0.503 -0.022 0.340 0.017 -0.113 -0.470 RESID 40 (N): -0.836 -0.105 0.256 2.202 -0.400 -0.267 RESID 41 (I): 5.106 0.013 0.101 0.339 -1.362 0.355 RESID 42 (R): 0.445 0.024 0.532 0.057 -2.404 0.768 RESID 43 (L): 0.967 -0.358 -0.700 0.908 0.824 0.218 RESID 44 (I): -3.722 0.179 1.713 -2.087 -2.525 -1.721 RESID 45 (K): 0.893 0.348 0.644 -1.492 1.224 1.038 RESID 46 (D): 0.678 -0.284 1.434 1.093 -0.907 0.509 RESID 47 (K): 5.410 -0.404 0.605 0.889 -0.608 0.421 RESID 48 (Q): -1.140 0.094 1.234 -0.147 0.381 0.217 RESID 49 (T): -2.933 -0.084 1.337 0.352 1.611 0.272 RESID 50 (Q): -2.922 -0.211 -0.164 0.063 -0.375 -0.417 RESID 51 (Q): 1.815 0.147 0.701 0.387 -2.221 0.226 RESID 52 (N): -0.145 0.106 0.732 0.034 -1.623 -0.079 RESID 53 (R): -3.167 -0.023 0.029 1.013 1.105 0.338 RESID 54 (G): -1.822 ----- -0.694 0.055 ----- 0.237 RESID 55 (F): -3.185 0.938 0.517 -2.967 -0.821 -0.960 RESID 56 (A): -1.485 0.244 -0.473 -1.368 0.695 0.586 RESID 57 (F): -4.114 0.735 1.018 -1.487 0.448 0.512 RESID 58 (V): 1.392 0.280 -0.266 0.430 -1.236 1.278 RESID 59 (Q): 5.701 0.188 0.739 0.826 -2.292 0.559 RESID 60 (L): 5.089 0.186 -0.189 0.757 -2.535 0.951 RESID 61 (S): -2.065 0.147 -0.615 0.292 0.005 0.048 RESID 62 (S): -1.029 0.352 0.342 0.435 0.256 0.100 RESID 63 (A): 0.909 0.005 1.018 -0.489 -0.727 0.358 RESID 64 (M): 2.551 0.232 0.930 -0.390 0.405 0.037 RESID 65 (D): 0.486 0.032 1.096 -0.645 1.166 -0.591 RESID 66 (A): 1.164 0.007 -1.599 0.423 -0.047 0.462 RESID 67 (S): -1.074 -0.032 0.206 0.943 -0.166 0.651 RESID 68 (Q): -1.794 0.057 -0.119 0.079 -0.287 0.119 RESID 69 (L): -1.446 0.191 -1.306 -0.288 -1.314 -0.712 RESID 70 (L): 1.663 -0.338 -0.580 1.709 -0.423 0.664 RESID 71 (Q): -2.819 -0.202 0.897 0.682 -0.306 -0.151 RESID 72 (I): -0.082 -0.193 1.716 -0.335 -0.143 -0.786 RESID 73 (L): -1.062 -0.373 2.382 0.390 -0.438 0.953 RESID 74 (Q): 0.862 -0.121 0.614 1.134 -0.786 1.050 RESID 75 (S): -1.076 0.259 -1.257 -1.404 0.717 -0.145 RESID 76 (L): -0.226 -0.342 -1.369 1.072 0.224 -0.511 RESID 77 (H): -0.547 -0.025 ----- -5.090 2.690 -0.168 RESID 78 (P): ----- -0.142 ----- 0.856 1.799 ----- RESID 79 (P): ----- 0.055 -0.757 -0.229 0.028 ----- RESID 80 (L): -0.397 -0.348 -0.721 1.325 0.266 0.171 RESID 81 (K): -1.345 0.767 0.747 -0.654 2.367 -0.308 RESID 82 (I): -7.339 -0.167 1.870 0.504 -1.436 0.007 RESID 83 (D): 1.825 0.006 -1.701 -0.836 -0.846 0.853 RESID 84 (G): -7.949 ----- 1.081 0.312 ----- 0.122 RESID 85 (K): 3.191 0.061 1.825 -2.314 -0.658 -0.749 RESID 86 (T): 4.569 0.106 0.549 0.900 -1.057 0.484 RESID 87 (I): 4.897 0.241 2.013 -1.920 -3.276 -0.599 RESID 88 (G): 1.343 ----- 0.002 0.787 ----- -0.000 RESID 89 (V): -0.138 0.974 0.015 -1.240 0.039 0.051 RESID 90 (D): 0.393 -0.069 0.858 -0.011 0.658 0.276 RESID 91 (F): 0.903 0.337 -0.055 1.495 0.156 0.692 RESID 92 (A): 1.034 0.249 -0.096 -1.342 2.093 -0.339 RESID 93 (K): -0.555 -0.193 1.169 0.868 -1.891 0.403 RESID 94 (S): 1.607 -0.268 0.315 -0.807 0.602 -0.463 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 82 Average Difference: 0.359 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 89 Average Difference: -0.056 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 81 Average Difference: -0.256 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 86 Average Difference: 0.060 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 83 Average Difference: 0.075 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 82 Average Difference: -0.134 +/- 0.562 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 122.603 -1.332 RESID 9 (M): HA 4.547 4.547 4.109 0.438 RESID 9 (M): C 174.609 174.609 174.073 0.536 RESID 9 (M): CA 55.517 55.517 56.058 -0.541 RESID 9 (M): CB 31.700 31.700 32.312 -0.612 RESID 9 (M): H 8.419 8.419 8.342 0.077 RESID 10 (D): N 117.304 117.304 118.062 -0.758 RESID 10 (D): HA 4.451 4.451 4.657 -0.206 RESID 10 (D): C 174.682 174.682 174.108 0.574 RESID 10 (D): CA 53.247 53.247 54.025 -0.778 RESID 10 (D): CB 40.774 40.774 41.239 -0.465 RESID 10 (D): H 7.942 7.942 8.459 -0.517 RESID 11 (T): N 114.819 114.819 114.519 0.300 RESID 11 (T): HA 5.468 5.468 4.647 0.821 RESID 11 (T): C 173.587 173.587 172.567 1.020 RESID 11 (T): CA 61.643 61.643 62.189 -0.546 RESID 11 (T): CB 71.689 71.689 71.837 -0.148 RESID 11 (T): H 7.761 7.761 7.600 0.161 RESID 12 (I): N 123.626 123.626 121.863 1.763 RESID 12 (I): HA 4.938 4.938 4.597 0.341 RESID 12 (I): C 173.746 173.746 174.040 -0.294 RESID 12 (I): CA 59.086 59.086 59.928 -0.842 RESID 12 (I): CB 41.001 41.001 39.394 1.607 RESID 12 (I): H 9.118 9.118 8.378 0.740 RESID 13 (I): N 123.263 123.263 125.374 -2.111 RESID 13 (I): HA 5.166 5.166 4.470 0.696 RESID 13 (I): C 172.943 172.943 174.247 -1.304 RESID 13 (I): CA 58.488 58.488 58.807 -0.319 RESID 13 (I): CB 41.991 41.991 40.843 1.148 RESID 13 (I): H 9.259 9.259 7.996 1.263 RESID 14 (L): N 125.686 125.686 125.835 -0.149 RESID 14 (L): HA 5.174 5.174 4.684 0.490 RESID 14 (L): C 175.794 175.794 175.515 0.279 RESID 14 (L): CA 52.268 52.268 53.294 -1.026 RESID 14 (L): CB 43.162 43.162 43.193 -0.031 RESID 14 (L): H 8.827 8.827 8.231 0.596 RESID 15 (R): N 120.289 120.289 120.692 -0.403 RESID 15 (R): HA 5.032 5.032 4.770 0.262 RESID 15 (R): C 175.757 175.757 175.330 0.427 RESID 15 (R): CA 54.728 54.728 55.117 -0.390 RESID 15 (R): CB 33.973 33.973 34.102 -0.129 RESID 15 (R): H 9.098 9.098 7.887 1.211 RESID 16 (N): N 115.598 115.598 120.171 -4.573 RESID 16 (N): HA 4.328 4.328 4.313 0.015 RESID 16 (N): C 174.269 174.269 173.654 0.615 RESID 16 (N): CA 54.080 54.080 53.735 0.345 RESID 16 (N): CB 38.181 38.181 37.753 0.428 RESID 16 (N): H 8.272 8.272 8.470 -0.198 RESID 17 (I): N 116.192 116.192 119.138 -2.946 RESID 17 (I): HA 3.771 3.771 4.198 -0.427 RESID 17 (I): C 176.869 176.869 175.760 1.109 RESID 17 (I): CA 59.405 59.405 58.948 0.457 RESID 17 (I): CB 37.678 37.678 37.562 0.116 RESID 17 (I): H 7.647 7.647 6.949 0.698 RESID 18 (A): N 131.511 131.511 130.844 0.667 RESID 18 (A): HA 4.320 4.320 4.481 -0.161 RESID 18 (A): CA 51.027 51.027 50.699 0.328 RESID 18 (A): CB 17.020 17.020 18.017 -0.997 RESID 18 (A): H 9.199 9.199 8.643 0.556 RESID 19 (P): HA 4.342 4.342 4.343 -0.001 RESID 19 (P): C 176.909 176.909 175.978 0.931 RESID 19 (P): CA 65.557 65.557 63.934 1.623 RESID 19 (P): CB 32.463 32.463 31.726 0.737 RESID 20 (H): N 109.918 109.918 116.939 -7.021 RESID 20 (H): HA 4.777 4.777 4.745 0.032 RESID 20 (H): C 175.678 175.678 174.553 1.125 RESID 20 (H): CA 55.177 55.177 55.374 -0.198 RESID 20 (H): CB 30.529 30.529 29.356 1.173 RESID 20 (H): H 7.984 7.984 8.170 -0.186 RESID 21 (T): N 121.160 121.160 118.042 3.118 RESID 21 (T): HA 4.070 4.070 4.357 -0.287 RESID 21 (T): C 174.076 174.076 173.777 0.299 RESID 21 (T): CA 64.336 64.336 62.689 1.647 RESID 21 (T): CB 69.361 69.361 69.136 0.225 RESID 21 (T): H 6.827 6.827 7.497 -0.670 RESID 22 (V): N 119.483 119.483 122.839 -3.356 RESID 22 (V): HA 4.720 4.720 4.434 0.286 RESID 22 (V): C 177.937 177.937 176.135 1.802 RESID 22 (V): CA 58.985 58.985 59.867 -0.882 RESID 22 (V): CB 34.028 34.028 34.918 -0.890 RESID 22 (V): H 8.304 8.304 8.304 -0.000 RESID 23 (V): N 122.330 122.330 122.651 -0.321 RESID 23 (V): HA 3.476 3.476 3.564 -0.088 RESID 23 (V): C 177.840 177.840 177.555 0.285 RESID 23 (V): CA 67.171 67.171 65.462 1.709 RESID 23 (V): CB 31.654 31.654 31.524 0.130 RESID 23 (V): H 8.860 8.860 8.759 0.101 RESID 24 (D): N 118.929 118.929 119.386 -0.457 RESID 24 (D): HA 4.324 4.324 4.410 -0.086 RESID 24 (D): C 178.139 178.139 178.382 -0.243 RESID 24 (D): CA 57.508 57.508 57.414 0.094 RESID 24 (D): CB 40.618 40.618 40.710 -0.092 RESID 24 (D): H 8.798 8.798 8.555 0.243 RESID 25 (S): N 113.808 113.808 116.282 -2.474 RESID 25 (S): HA 4.343 4.343 4.263 0.080 RESID 25 (S): C 177.038 177.038 177.010 0.028 RESID 25 (S): CA 61.002 61.002 61.372 -0.370 RESID 25 (S): CB 62.116 62.116 63.354 -1.238 RESID 25 (S): H 7.522 7.522 8.072 -0.550 RESID 26 (I): N 122.519 122.519 121.042 1.477 RESID 26 (I): HA 3.580 3.580 3.752 -0.172 RESID 26 (I): C 176.635 176.635 177.717 -1.082 RESID 26 (I): CA 65.165 65.165 63.891 1.274 RESID 26 (I): CB 37.504 37.504 36.627 0.877 RESID 26 (I): H 7.360 7.360 7.883 -0.523 RESID 27 (M): N 118.314 118.314 118.807 -0.493 RESID 27 (M): HA 3.923 3.923 4.219 -0.296 RESID 27 (M): C 179.299 179.299 178.463 0.836 RESID 27 (M): CA 58.969 58.969 58.722 0.247 RESID 27 (M): CB 31.962 31.962 32.245 -0.283 RESID 27 (M): H 8.071 8.071 7.581 0.490 RESID 28 (T): N 115.656 115.656 113.390 2.266 RESID 28 (T): HA 3.909 3.909 4.145 -0.236 RESID 28 (T): C 176.593 176.593 176.326 0.267 RESID 28 (T): CA 66.572 66.572 65.373 1.199 RESID 28 (T): CB 68.691 68.691 68.986 -0.295 RESID 28 (T): H 8.495 8.495 7.568 0.927 RESID 29 (A): N 122.758 122.758 123.547 -0.789 RESID 29 (A): HA 4.206 4.206 4.310 -0.104 RESID 29 (A): C 178.294 178.294 178.181 0.113 RESID 29 (A): CA 54.413 54.413 54.333 0.080 RESID 29 (A): CB 19.139 19.139 19.237 -0.098 RESID 29 (A): H 7.502 7.502 8.430 -0.928 RESID 30 (L): N 111.753 111.753 117.785 -6.032 RESID 30 (L): HA 4.626 4.626 4.574 0.052 RESID 30 (L): C 177.647 177.647 178.664 -1.017 RESID 30 (L): CA 55.298 55.298 54.767 0.531 RESID 30 (L): CB 43.136 43.136 42.071 1.065 RESID 30 (L): H 7.632 7.632 7.748 -0.116 RESID 31 (S): N 117.879 117.879 117.028 0.851 RESID 31 (S): HA 4.593 4.593 4.496 0.097 RESID 31 (S): CA 62.769 62.769 62.288 0.481 RESID 31 (S): CB 63.014 63.014 62.353 0.661 RESID 31 (S): H 7.959 7.959 7.671 0.288 RESID 32 (P): HA 4.167 4.167 4.358 -0.191 RESID 32 (P): C 176.529 176.529 176.002 0.527 RESID 32 (P): CA 64.668 64.668 63.933 0.735 RESID 32 (P): CB 30.522 30.522 31.763 -1.241 RESID 33 (Y): N 113.088 113.088 117.298 -4.210 RESID 33 (Y): HA 4.619 4.619 4.636 -0.017 RESID 33 (Y): C 174.870 174.870 175.267 -0.397 RESID 33 (Y): CA 56.724 56.724 58.384 -1.660 RESID 33 (Y): CB 40.679 40.679 39.750 0.929 RESID 33 (Y): H 7.763 7.763 7.284 0.479 RESID 34 (A): N 120.153 120.153 117.547 2.606 RESID 34 (A): HA 4.475 4.475 4.512 -0.037 RESID 34 (A): C 174.951 174.951 174.601 0.350 RESID 34 (A): CA 51.497 51.497 51.995 -0.497 RESID 34 (A): CB 22.465 22.465 20.207 2.257 RESID 34 (A): H 7.893 7.893 7.955 -0.062 RESID 35 (S): N 116.020 116.020 114.467 1.553 RESID 35 (S): HA 4.552 4.552 4.876 -0.324 RESID 35 (S): C 173.636 173.636 174.668 -1.032 RESID 35 (S): CA 57.074 57.074 57.351 -0.277 RESID 35 (S): CB 62.425 62.425 63.389 -0.964 RESID 35 (S): H 8.524 8.524 8.507 0.017 RESID 36 (L): N 126.128 126.128 124.107 2.021 RESID 36 (L): HA 4.612 4.612 4.840 -0.228 RESID 36 (L): C 174.412 174.412 176.096 -1.684 RESID 36 (L): CA 53.671 53.671 53.273 0.398 RESID 36 (L): CB 44.941 44.941 43.228 1.713 RESID 36 (L): H 8.087 8.087 8.247 -0.160 RESID 37 (A): N 122.973 122.973 122.066 0.907 RESID 37 (A): HA 4.713 4.713 4.717 -0.004 RESID 37 (A): C 178.657 178.657 177.653 1.004 RESID 37 (A): CA 50.220 50.220 51.118 -0.898 RESID 37 (A): CB 21.462 21.462 21.652 -0.191 RESID 37 (A): H 8.295 8.295 8.350 -0.055 RESID 38 (V): N 120.371 120.371 123.542 -3.171 RESID 38 (V): HA 3.790 3.790 3.623 0.167 RESID 38 (V): CA 66.004 66.004 65.524 0.480 RESID 38 (V): CB 31.690 31.690 31.902 -0.212 RESID 38 (V): H 8.650 8.650 8.845 -0.195 RESID 39 (N): N 114.240 114.240 112.462 1.778 RESID 39 (N): HA 4.614 4.614 4.622 -0.008 RESID 39 (N): C 175.715 175.715 175.258 0.457 RESID 39 (N): CA 54.439 54.439 54.288 0.152 RESID 39 (N): CB 37.464 37.464 37.541 -0.077 RESID 39 (N): H 8.091 8.091 8.415 -0.324 RESID 40 (N): N 116.388 116.388 116.661 -0.273 RESID 40 (N): HA 4.864 4.864 4.942 -0.078 RESID 40 (N): C 173.459 173.459 173.517 -0.058 RESID 40 (N): CA 54.519 54.519 52.611 1.908 RESID 40 (N): CB 40.087 40.087 40.965 -0.878 RESID 40 (N): H 8.132 8.132 8.223 -0.091 RESID 41 (I): N 119.763 119.763 114.545 5.218 RESID 41 (I): HA 4.869 4.869 4.849 0.020 RESID 41 (I): C 174.445 174.445 174.415 0.030 RESID 41 (I): CA 60.182 60.182 59.894 0.288 RESID 41 (I): CB 39.408 39.408 40.645 -1.237 RESID 41 (I): H 7.685 7.685 7.285 0.400 RESID 42 (R): N 126.605 126.605 126.935 -0.330 RESID 42 (R): HA 4.734 4.734 4.737 -0.003 RESID 42 (R): C 174.592 174.592 174.519 0.073 RESID 42 (R): CA 54.692 54.692 54.931 -0.239 RESID 42 (R): CB 32.280 32.280 33.902 -1.622 RESID 42 (R): H 9.212 9.212 8.194 1.018 RESID 43 (L): N 127.710 127.710 126.042 1.668 RESID 43 (L): HA 4.319 4.319 4.589 -0.270 RESID 43 (L): C 175.289 175.289 176.044 -0.755 RESID 43 (L): CA 54.011 54.011 54.465 -0.454 RESID 43 (L): CB 43.209 43.209 44.090 -0.881 RESID 43 (L): H 8.903 8.903 8.649 0.254 RESID 44 (I): N 124.488 124.488 128.084 -3.596 RESID 44 (I): HA 4.099 4.099 4.309 -0.210 RESID 44 (I): C 176.243 176.243 174.323 1.920 RESID 44 (I): CA 59.798 59.798 61.013 -1.215 RESID 44 (I): CB 35.484 35.484 38.393 -2.909 RESID 44 (I): H 6.868 6.868 8.773 -1.905 RESID 45 (K): N 129.531 129.531 128.656 0.875 RESID 45 (K): HA 4.709 4.709 4.503 0.206 RESID 45 (K): C 176.145 176.145 175.206 0.939 RESID 45 (K): CA 54.578 54.578 55.484 -0.907 RESID 45 (K): CB 35.087 35.087 33.759 1.328 RESID 45 (K): H 9.033 9.033 8.318 0.715 RESID 46 (D): N 123.192 123.192 125.879 -2.687 RESID 46 (D): HA 4.526 4.526 4.802 -0.276 RESID 46 (D): C 177.108 177.108 175.699 1.409 RESID 46 (D): CA 53.859 53.859 53.340 0.519 RESID 46 (D): CB 42.891 42.891 43.630 -0.740 RESID 46 (D): H 8.645 8.645 8.404 0.241 RESID 47 (K): N 126.940 126.940 121.359 5.581 RESID 47 (K): HA 3.983 3.983 4.198 -0.215 RESID 47 (K): C 177.408 177.408 176.615 0.793 RESID 47 (K): CA 58.805 58.805 58.202 0.603 RESID 47 (K): CB 32.396 32.396 32.395 0.001 RESID 47 (K): H 8.915 8.915 8.542 0.373 RESID 48 (Q): N 116.852 116.852 118.447 -1.595 RESID 48 (Q): HA 4.316 4.316 4.231 0.085 RESID 48 (Q): C 177.822 177.822 176.630 1.192 RESID 48 (Q): CA 57.946 57.946 58.369 -0.423 RESID 48 (Q): CB 29.352 29.352 28.976 0.376 RESID 48 (Q): H 8.615 8.615 8.166 0.449 RESID 49 (T): N 108.192 108.192 110.604 -2.412 RESID 49 (T): HA 4.337 4.337 4.394 -0.057 RESID 49 (T): C 175.848 175.848 174.681 1.167 RESID 49 (T): CA 61.996 61.996 61.664 0.332 RESID 49 (T): CB 70.662 70.662 68.573 2.089 RESID 49 (T): H 8.148 8.148 7.935 0.213 RESID 50 (Q): N 114.467 114.467 118.155 -3.688 RESID 50 (Q): HA 3.898 3.898 4.006 -0.108 RESID 50 (Q): C 174.618 174.618 174.117 0.501 RESID 50 (Q): CA 57.397 57.397 57.721 -0.324 RESID 50 (Q): CB 26.124 26.124 27.082 -0.958 RESID 50 (Q): H 8.256 8.256 8.274 -0.018 RESID 51 (Q): N 116.721 116.721 110.658 6.063 RESID 51 (Q): HA 4.519 4.519 4.423 0.096 RESID 51 (Q): C 175.799 175.799 173.690 2.109 RESID 51 (Q): CA 54.428 54.428 54.284 0.144 RESID 51 (Q): CB 30.296 30.296 30.606 -0.310 RESID 51 (Q): H 7.769 7.769 7.404 0.365 RESID 52 (N): N 119.547 119.547 118.532 1.015 RESID 52 (N): HA 4.708 4.708 4.632 0.076 RESID 52 (N): C 176.894 176.894 176.379 0.515 RESID 52 (N): CA 53.998 53.998 53.845 0.153 RESID 52 (N): CB 37.331 37.331 38.686 -1.355 RESID 52 (N): H 8.830 8.830 8.702 0.128 RESID 53 (R): N 121.726 121.726 125.491 -3.765 RESID 53 (R): HA 4.203 4.203 4.255 -0.052 RESID 53 (R): C 176.564 176.564 176.040 0.524 RESID 53 (R): CA 57.098 57.098 55.312 1.786 RESID 53 (R): CB 30.886 30.886 29.532 1.354 RESID 53 (R): H 8.420 8.420 8.180 0.240 RESID 54 (G): N 104.268 104.268 106.383 -2.115 RESID 54 (G): C 172.016 172.016 173.170 -1.154 RESID 54 (G): CA 44.902 44.902 44.767 0.135 RESID 54 (G): H 8.700 8.700 8.654 0.046 RESID 55 (F): N 114.641 114.641 118.119 -3.478 RESID 55 (F): HA 5.969 5.969 5.025 0.944 RESID 55 (F): C 174.358 174.358 173.296 1.062 RESID 55 (F): CA 53.939 53.939 56.191 -2.252 RESID 55 (F): CB 42.087 42.087 42.770 -0.683 RESID 55 (F): H 6.721 6.721 7.225 -0.504 RESID 56 (A): N 122.120 122.120 121.974 0.146 RESID 56 (A): HA 5.095 5.095 4.723 0.372 RESID 56 (A): C 174.558 174.558 174.548 0.010 RESID 56 (A): CA 49.927 49.927 51.724 -1.798 RESID 56 (A): CB 22.945 22.945 22.431 0.514 RESID 56 (A): H 8.979 8.979 8.240 0.739 RESID 57 (F): N 118.763 118.763 121.919 -3.156 RESID 57 (F): HA 5.511 5.511 4.770 0.741 RESID 57 (F): C 175.516 175.516 174.291 1.225 RESID 57 (F): CA 56.253 56.253 57.659 -1.406 RESID 57 (F): CB 41.611 41.611 42.178 -0.568 RESID 57 (F): H 8.778 8.778 8.044 0.734 RESID 58 (V): N 123.023 123.023 123.010 0.013 RESID 58 (V): HA 4.781 4.781 4.482 0.299 RESID 58 (V): C 173.444 173.444 173.607 -0.163 RESID 58 (V): CA 61.179 61.179 60.651 0.527 RESID 58 (V): CB 33.526 33.526 33.822 -0.295 RESID 58 (V): H 9.312 9.312 8.248 1.064 RESID 59 (Q): N 129.498 129.498 125.111 4.387 RESID 59 (Q): HA 4.888 4.888 4.667 0.221 RESID 59 (Q): C 174.677 174.677 174.040 0.637 RESID 59 (Q): CA 55.204 55.204 54.475 0.729 RESID 59 (Q): CB 30.326 30.326 31.955 -1.629 RESID 59 (Q): H 8.907 8.907 8.276 0.631 RESID 60 (L): N 127.718 127.718 123.081 4.637 RESID 60 (L): HA 4.862 4.862 4.688 0.174 RESID 60 (L): C 177.248 177.248 177.520 -0.272 RESID 60 (L): CA 53.243 53.243 52.720 0.523 RESID 60 (L): CB 41.995 41.995 44.015 -2.020 RESID 60 (L): H 8.774 8.774 7.842 0.932 RESID 61 (S): N 112.701 112.701 115.342 -2.641 RESID 61 (S): HA 4.192 4.192 4.091 0.101 RESID 61 (S): C 173.839 173.839 174.685 -0.846 RESID 61 (S): CA 60.890 60.890 60.536 0.353 RESID 61 (S): CB 63.642 63.642 63.672 -0.030 RESID 61 (S): H 8.792 8.792 8.815 -0.023 RESID 62 (S): N 110.256 110.256 113.126 -2.870 RESID 62 (S): HA 4.770 4.770 4.678 0.092 RESID 62 (S): C 174.043 174.043 173.396 0.647 RESID 62 (S): CA 56.839 56.839 57.174 -0.335 RESID 62 (S): CB 66.356 66.356 66.366 -0.010 RESID 62 (S): H 7.550 7.550 7.611 -0.061 RESID 63 (A): N 125.064 125.064 123.070 1.994 RESID 63 (A): HA 4.384 4.384 4.237 0.147 RESID 63 (A): C 180.168 180.168 178.993 1.175 RESID 63 (A): CA 54.544 54.544 54.260 0.284 RESID 63 (A): CB 18.284 18.284 18.834 -0.549 RESID 63 (A): H 9.151 9.151 8.617 0.534 RESID 64 (M): N 119.416 119.416 114.009 5.407 RESID 64 (M): HA 4.270 4.270 4.476 -0.206 RESID 64 (M): C 178.312 178.312 176.378 1.934 RESID 64 (M): CA 58.653 58.653 57.378 1.275 RESID 64 (M): CB 32.010 32.010 31.677 0.333 RESID 64 (M): H 8.423 8.423 8.008 0.415 RESID 65 (D): N 120.309 120.309 120.286 0.023 RESID 65 (D): HA 4.415 4.415 4.558 -0.143 RESID 65 (D): C 179.109 179.109 177.581 1.528 RESID 65 (D): CA 57.239 57.239 56.564 0.675 RESID 65 (D): CB 40.947 40.947 39.836 1.111 RESID 65 (D): H 7.984 7.984 8.654 -0.670 RESID 66 (A): N 122.883 122.883 122.557 0.326 RESID 66 (A): HA 4.027 4.027 4.211 -0.184 RESID 66 (A): C 178.172 178.172 179.388 -1.216 RESID 66 (A): CA 55.789 55.789 55.252 0.537 RESID 66 (A): CB 18.267 18.267 18.822 -0.555 RESID 66 (A): H 8.023 8.023 7.383 0.640 RESID 67 (S): N 112.975 112.975 114.771 -1.796 RESID 67 (S): HA 4.228 4.228 4.180 0.048 RESID 67 (S): C 177.181 177.181 176.851 0.330 RESID 67 (S): CA 62.615 62.615 61.954 0.661 RESID 67 (S): CB 62.644 62.644 62.529 0.115 RESID 67 (S): H 8.562 8.562 7.948 0.614 RESID 68 (Q): N 120.520 120.520 122.452 -1.932 RESID 68 (Q): HA 4.093 4.093 4.061 0.032 RESID 68 (Q): C 178.197 178.197 178.325 -0.128 RESID 68 (Q): CA 58.937 58.937 58.969 -0.032 RESID 68 (Q): CB 28.564 28.564 28.633 -0.069 RESID 68 (Q): H 8.175 8.175 7.619 0.556 RESID 69 (L): N 119.631 119.631 120.298 -0.667 RESID 69 (L): HA 4.194 4.194 4.079 0.115 RESID 69 (L): C 177.898 177.898 179.249 -1.351 RESID 69 (L): CA 57.533 57.533 57.349 0.184 RESID 69 (L): CB 40.602 40.602 41.897 -1.295 RESID 69 (L): H 7.924 7.924 7.668 0.256 RESID 70 (L): N 119.649 119.649 119.692 -0.043 RESID 70 (L): HA 3.562 3.562 3.872 -0.310 RESID 70 (L): C 177.977 177.977 178.670 -0.693 RESID 70 (L): CA 59.204 59.204 57.454 1.750 RESID 70 (L): CB 41.189 41.189 41.684 -0.495 RESID 70 (L): H 8.405 8.405 7.747 0.658 RESID 71 (Q): N 116.221 116.221 119.081 -2.860 RESID 71 (Q): HA 3.938 3.938 4.146 -0.208 RESID 71 (Q): C 179.411 179.411 178.656 0.755 RESID 71 (Q): CA 59.029 59.029 58.413 0.616 RESID 71 (Q): CB 28.425 28.425 28.951 -0.526 RESID 71 (Q): H 7.768 7.768 8.474 -0.706 RESID 72 (I): N 120.460 120.460 120.432 0.028 RESID 72 (I): HA 3.605 3.605 3.800 -0.195 RESID 72 (I): C 179.379 179.379 177.610 1.769 RESID 72 (I): CA 64.659 64.659 64.954 -0.295 RESID 72 (I): CB 38.253 38.253 38.388 -0.135 RESID 72 (I): H 7.813 7.813 8.645 -0.832 RESID 73 (L): N 117.930 117.930 118.954 -1.024 RESID 73 (L): HA 3.796 3.796 4.127 -0.331 RESID 73 (L): C 179.986 179.986 177.604 2.382 RESID 73 (L): CA 57.497 57.497 57.117 0.380 RESID 73 (L): CB 41.805 41.805 42.198 -0.393 RESID 73 (L): H 8.559 8.559 7.478 1.081 RESID 74 (Q): N 115.826 115.826 114.914 0.912 RESID 74 (Q): HA 4.078 4.078 4.193 -0.115 RESID 74 (Q): C 177.298 177.298 176.670 0.628 RESID 74 (Q): CA 58.250 58.250 57.084 1.165 RESID 74 (Q): CB 28.302 28.302 29.055 -0.753 RESID 74 (Q): H 8.532 8.532 7.479 1.053 RESID 75 (S): N 113.277 113.277 114.229 -0.952 RESID 75 (S): HA 4.507 4.507 4.291 0.216 RESID 75 (S): C 173.692 173.692 175.062 -1.370 RESID 75 (S): CA 58.407 58.407 59.523 -1.116 RESID 75 (S): CB 64.275 64.275 63.565 0.711 RESID 75 (S): H 7.440 7.440 7.582 -0.142 RESID 76 (L): N 123.030 123.030 123.018 0.012 RESID 76 (L): HA 3.987 3.987 4.375 -0.388 RESID 76 (L): C 176.401 176.401 177.748 -1.347 RESID 76 (L): CA 56.010 56.010 54.928 1.082 RESID 76 (L): CB 42.701 42.701 42.478 0.223 RESID 76 (L): H 6.786 6.786 7.320 -0.534 RESID 77 (H): N 120.900 120.900 121.480 -0.580 RESID 77 (H): HA 4.493 4.493 4.501 -0.008 RESID 77 (H): CA 53.740 53.740 58.702 -4.962 RESID 77 (H): CB 31.580 31.580 29.153 2.427 RESID 77 (H): H 8.357 8.357 8.620 -0.263 RESID 78 (P): HA 4.627 4.627 4.742 -0.115 RESID 78 (P): CA 62.448 62.448 61.555 0.893 RESID 78 (P): CB 32.844 32.844 31.014 1.830 RESID 79 (P): HA 4.231 4.231 4.158 0.073 RESID 79 (P): C 175.799 175.799 176.556 -0.757 RESID 79 (P): CA 62.624 62.624 62.851 -0.227 RESID 79 (P): CB 32.593 32.593 32.549 0.044 RESID 80 (L): N 121.651 121.651 122.250 -0.599 RESID 80 (L): HA 3.971 3.971 4.285 -0.314 RESID 80 (L): C 174.875 174.875 175.697 -0.822 RESID 80 (L): CA 56.171 56.171 54.949 1.222 RESID 80 (L): CB 42.675 42.675 42.416 0.259 RESID 80 (L): H 8.384 8.384 8.227 0.157 RESID 81 (K): N 126.172 126.172 127.878 -1.706 RESID 81 (K): HA 5.450 5.450 4.591 0.859 RESID 81 (K): C 176.310 176.310 174.949 1.361 RESID 81 (K): CA 54.328 54.328 54.608 -0.280 RESID 81 (K): CB 36.323 36.323 33.816 2.507 RESID 81 (K): H 8.042 8.042 8.422 -0.380 RESID 82 (I): N 119.954 119.954 126.686 -6.732 RESID 82 (I): HA 4.147 4.147 4.264 -0.117 RESID 82 (I): C 176.640 176.640 175.026 1.614 RESID 82 (I): CA 60.991 60.991 59.367 1.624 RESID 82 (I): CB 40.795 40.795 40.652 0.143 RESID 82 (I): H 8.228 8.228 8.079 0.149 RESID 83 (D): N 130.602 130.602 128.946 1.656 RESID 83 (D): HA 4.362 4.362 4.334 0.028 RESID 83 (D): C 175.085 175.085 176.687 -1.602 RESID 83 (D): CA 55.748 55.748 56.411 -0.663 RESID 83 (D): CB 39.586 39.586 40.416 -0.830 RESID 83 (D): H 9.722 9.722 8.863 0.859 RESID 84 (G): N 101.547 101.547 109.709 -8.162 RESID 84 (G): C 173.949 173.949 172.827 1.122 RESID 84 (G): CA 45.247 45.247 44.959 0.288 RESID 84 (G): H 8.599 8.599 8.420 0.179 RESID 85 (K): N 120.846 120.846 117.653 3.193 RESID 85 (K): HA 4.560 4.560 4.531 0.029 RESID 85 (K): C 175.798 175.798 173.918 1.880 RESID 85 (K): CA 52.898 52.898 55.188 -2.290 RESID 85 (K): CB 32.937 32.937 33.988 -1.051 RESID 85 (K): H 7.578 7.578 8.146 -0.568 RESID 86 (T): N 119.548 119.548 114.659 4.889 RESID 86 (T): HA 4.395 4.395 4.206 0.189 RESID 86 (T): C 174.696 174.696 174.177 0.519 RESID 86 (T): CA 63.603 63.603 62.630 0.973 RESID 86 (T): CB 68.329 68.329 69.364 -1.035 RESID 86 (T): H 8.758 8.758 8.240 0.518 RESID 87 (I): N 132.086 132.086 127.706 4.380 RESID 87 (I): HA 4.528 4.528 4.252 0.276 RESID 87 (I): C 176.269 176.269 174.148 2.121 RESID 87 (I): CA 57.599 57.599 59.413 -1.814 RESID 87 (I): CB 37.170 37.170 40.439 -3.269 RESID 87 (I): H 8.407 8.407 9.015 -0.608 RESID 88 (G): N 114.226 114.226 112.755 1.471 RESID 88 (G): C 172.666 172.666 172.387 0.279 RESID 88 (G): CA 44.208 44.208 43.776 0.432 RESID 88 (G): H 8.022 8.022 7.981 0.041 RESID 89 (V): N 119.262 119.262 119.198 0.064 RESID 89 (V): HA 5.252 5.252 4.372 0.880 RESID 89 (V): C 174.219 174.219 174.803 -0.584 RESID 89 (V): CA 59.917 59.917 61.087 -1.170 RESID 89 (V): CB 34.792 34.792 35.197 -0.405 RESID 89 (V): H 8.459 8.459 8.219 0.240 RESID 90 (D): N 123.464 123.464 124.946 -1.482 RESID 90 (D): HA 4.676 4.676 4.819 -0.143 RESID 90 (D): C 175.613 175.613 174.728 0.885 RESID 90 (D): CA 52.689 52.689 53.076 -0.387 RESID 90 (D): CB 44.565 44.565 43.946 0.619 RESID 90 (D): H 8.387 8.387 8.238 0.149 RESID 91 (F): N 119.869 119.869 119.570 0.299 RESID 91 (F): HA 4.766 4.766 4.432 0.334 RESID 91 (F): C 176.387 176.387 176.714 -0.327 RESID 91 (F): CA 59.637 59.637 59.078 0.560 RESID 91 (F): CB 40.614 40.614 40.203 0.411 RESID 91 (F): H 9.207 9.207 8.452 0.755 RESID 92 (A): N 123.936 123.936 123.176 0.760 RESID 92 (A): HA 4.325 4.325 4.420 -0.095 RESID 92 (A): C 176.430 176.430 176.824 -0.394 RESID 92 (A): CA 52.064 52.064 52.870 -0.806 RESID 92 (A): CB 19.567 19.567 18.680 0.887 RESID 92 (A): H 8.413 8.413 8.749 -0.336 RESID 93 (K): N 121.004 121.004 122.890 -1.886 RESID 93 (K): HA 4.328 4.328 4.641 -0.313 RESID 93 (K): C 176.363 176.363 176.177 0.186 RESID 93 (K): CA 56.167 56.167 55.869 0.298 RESID 93 (K): CB 33.446 33.446 33.332 0.114 RESID 93 (K): H 8.467 8.467 8.737 -0.270 RESID 94 (S): N 117.296 117.296 114.767 2.529 RESID 94 (S): HA 4.324 4.324 4.995 -0.671 RESID 94 (S): C 173.081 173.081 172.519 0.562 RESID 94 (S): CA 58.115 58.115 58.066 0.049 RESID 94 (S): CB 63.948 63.948 64.653 -0.704 RESID 94 (S): H 8.294 8.294 8.679 -0.385 N HA C CA CB H RESID 10 (D): -0.758 -0.206 0.574 -0.778 -0.465 -0.517 RESID 11 (T): 0.300 0.821 1.020 -0.546 -0.148 0.161 RESID 12 (I): 1.763 0.341 -0.294 -0.842 1.607 0.740 RESID 13 (I): -2.111 0.696 -1.304 -0.319 1.148 1.263 RESID 14 (L): -0.149 0.490 0.279 -1.026 -0.031 0.596 RESID 15 (R): -0.403 0.262 0.427 -0.390 -0.129 1.211 RESID 16 (N): -4.573 0.015 0.615 0.345 0.428 -0.198 RESID 17 (I): -2.946 -0.427 1.109 0.457 0.116 0.698 RESID 18 (A): 0.667 -0.161 ----- 0.328 -0.997 0.556 RESID 19 (P): ----- -0.001 0.931 1.623 0.737 ----- RESID 20 (H): -7.021 0.032 1.125 -0.198 1.173 -0.186 RESID 21 (T): 3.118 -0.287 0.299 1.647 0.225 -0.670 RESID 22 (V): -3.356 0.286 1.802 -0.882 -0.890 -0.000 RESID 23 (V): -0.321 -0.088 0.285 1.709 0.130 0.101 RESID 24 (D): -0.457 -0.086 -0.243 0.094 -0.092 0.243 RESID 25 (S): -2.474 0.080 0.028 -0.370 -1.238 -0.550 RESID 26 (I): 1.477 -0.172 -1.082 1.274 0.877 -0.523 RESID 27 (M): -0.493 -0.296 0.836 0.247 -0.283 0.490 RESID 28 (T): 2.266 -0.236 0.267 1.199 -0.295 0.927 RESID 29 (A): -0.789 -0.104 0.113 0.080 -0.098 -0.928 RESID 30 (L): -6.032 0.052 -1.017 0.531 1.065 -0.116 RESID 31 (S): 0.851 0.097 ----- 0.481 0.661 0.288 RESID 32 (P): ----- -0.191 0.527 0.735 -1.241 ----- RESID 33 (Y): -4.210 -0.017 -0.397 -1.660 0.929 0.479 RESID 34 (A): 2.606 -0.037 0.350 -0.497 2.257 -0.062 RESID 35 (S): 1.553 -0.324 -1.032 -0.277 -0.964 0.017 RESID 36 (L): 2.021 -0.228 -1.684 0.398 1.713 -0.160 RESID 37 (A): 0.907 -0.004 1.004 -0.898 -0.191 -0.055 RESID 38 (V): -3.171 0.167 ----- 0.480 -0.212 -0.195 RESID 39 (N): 1.778 -0.008 0.457 0.152 -0.077 -0.324 RESID 40 (N): -0.273 -0.078 -0.058 1.908 -0.878 -0.091 RESID 41 (I): 5.218 0.020 0.030 0.288 -1.237 0.400 RESID 42 (R): -0.330 -0.003 0.073 -0.239 -1.622 1.018 RESID 43 (L): 1.668 -0.270 -0.755 -0.454 -0.881 0.254 RESID 44 (I): -3.596 -0.210 1.920 -1.215 -2.909 -1.905 RESID 45 (K): 0.875 0.206 0.939 -0.907 1.328 0.715 RESID 46 (D): -2.687 -0.276 1.409 0.519 -0.740 0.241 RESID 47 (K): 5.581 -0.215 0.793 0.603 0.001 0.373 RESID 48 (Q): -1.595 0.085 1.192 -0.423 0.376 0.449 RESID 49 (T): -2.412 -0.057 1.167 0.332 2.089 0.213 RESID 50 (Q): -3.688 -0.108 0.501 -0.324 -0.958 -0.018 RESID 51 (Q): 6.063 0.096 2.109 0.144 -0.310 0.365 RESID 52 (N): 1.015 0.076 0.515 0.153 -1.355 0.128 RESID 53 (R): -3.765 -0.052 0.524 1.786 1.354 0.240 RESID 54 (G): -2.115 ----- -1.154 0.135 ----- 0.046 RESID 55 (F): -3.478 0.944 1.062 -2.252 -0.683 -0.504 RESID 56 (A): 0.146 0.372 0.010 -1.798 0.514 0.739 RESID 57 (F): -3.156 0.741 1.225 -1.406 -0.568 0.734 RESID 58 (V): 0.013 0.299 -0.163 0.527 -0.295 1.064 RESID 59 (Q): 4.387 0.221 0.637 0.729 -1.629 0.631 RESID 60 (L): 4.637 0.174 -0.272 0.523 -2.020 0.932 RESID 61 (S): -2.641 0.101 -0.846 0.353 -0.030 -0.023 RESID 62 (S): -2.870 0.092 0.647 -0.335 -0.010 -0.061 RESID 63 (A): 1.994 0.147 1.175 0.284 -0.549 0.534 RESID 64 (M): 5.407 -0.206 1.934 1.275 0.333 0.415 RESID 65 (D): 0.023 -0.143 1.528 0.675 1.111 -0.670 RESID 66 (A): 0.326 -0.184 -1.216 0.537 -0.555 0.640 RESID 67 (S): -1.796 0.048 0.330 0.661 0.115 0.614 RESID 68 (Q): -1.932 0.032 -0.128 -0.032 -0.069 0.556 RESID 69 (L): -0.667 0.115 -1.351 0.184 -1.295 0.256 RESID 70 (L): -0.043 -0.310 -0.693 1.750 -0.495 0.658 RESID 71 (Q): -2.860 -0.208 0.755 0.616 -0.526 -0.706 RESID 72 (I): 0.028 -0.195 1.769 -0.295 -0.135 -0.832 RESID 73 (L): -1.024 -0.331 2.382 0.380 -0.393 1.081 RESID 74 (Q): 0.912 -0.115 0.628 1.165 -0.753 1.053 RESID 75 (S): -0.952 0.216 -1.370 -1.116 0.711 -0.142 RESID 76 (L): 0.012 -0.388 -1.347 1.082 0.223 -0.534 RESID 77 (H): -0.580 -0.008 ----- -4.962 2.427 -0.263 RESID 78 (P): ----- -0.115 ----- 0.893 1.830 ----- RESID 79 (P): ----- 0.073 -0.757 -0.227 0.044 ----- RESID 80 (L): -0.599 -0.314 -0.822 1.222 0.259 0.157 RESID 81 (K): -1.706 0.859 1.361 -0.280 2.507 -0.380 RESID 82 (I): -6.732 -0.117 1.614 1.624 0.143 0.149 RESID 83 (D): 1.656 0.028 -1.602 -0.663 -0.830 0.859 RESID 84 (G): -8.162 ----- 1.122 0.288 ----- 0.179 RESID 85 (K): 3.193 0.029 1.880 -2.290 -1.051 -0.568 RESID 86 (T): 4.889 0.189 0.519 0.973 -1.035 0.518 RESID 87 (I): 4.380 0.276 2.121 -1.814 -3.269 -0.608 RESID 88 (G): 1.471 ----- 0.279 0.432 ----- 0.041 RESID 89 (V): 0.064 0.880 -0.584 -1.170 -0.405 0.240 RESID 90 (D): -1.482 -0.143 0.885 -0.387 0.619 0.149 RESID 91 (F): 0.299 0.334 -0.327 0.560 0.411 0.755 RESID 92 (A): 0.760 -0.095 -0.394 -0.806 0.887 -0.336 RESID 93 (K): -1.886 -0.313 0.186 0.298 0.114 -0.270 RESID 94 (S): 2.529 -0.671 0.562 0.049 -0.704 -0.385 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 82 Average Difference: 0.326 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 89 Average Difference: -0.040 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 81 Average Difference: -0.339 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 86 Average Difference: -0.025 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 83 Average Difference: 0.069 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 82 Average Difference: -0.152 +/- 0.565 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 119.004 2.267 RESID 9 (M): HA 4.547 4.547 4.193 0.354 RESID 9 (M): C 174.609 174.609 175.401 -0.792 RESID 9 (M): CA 55.517 55.517 57.074 -1.557 RESID 9 (M): CB 31.700 31.700 32.782 -1.081 RESID 9 (M): H 8.419 8.419 7.281 1.138 RESID 10 (D): N 117.304 117.304 119.318 -2.014 RESID 10 (D): HA 4.451 4.451 4.787 -0.336 RESID 10 (D): C 174.682 174.682 174.338 0.344 RESID 10 (D): CA 53.247 53.247 54.346 -1.099 RESID 10 (D): CB 40.774 40.774 41.740 -0.966 RESID 10 (D): H 7.942 7.942 8.587 -0.645 RESID 11 (T): N 114.819 114.819 114.550 0.269 RESID 11 (T): HA 5.468 5.468 4.993 0.475 RESID 11 (T): C 173.587 173.587 172.456 1.131 RESID 11 (T): CA 61.643 61.643 61.908 -0.265 RESID 11 (T): CB 71.689 71.689 71.038 0.651 RESID 11 (T): H 7.761 7.761 7.682 0.079 RESID 12 (I): N 123.626 123.626 122.212 1.414 RESID 12 (I): HA 4.938 4.938 4.754 0.184 RESID 12 (I): C 173.746 173.746 174.111 -0.365 RESID 12 (I): CA 59.086 59.086 59.262 -0.176 RESID 12 (I): CB 41.001 41.001 39.533 1.468 RESID 12 (I): H 9.118 9.118 8.243 0.875 RESID 13 (I): N 123.263 123.263 124.542 -1.279 RESID 13 (I): HA 5.166 5.166 4.301 0.865 RESID 13 (I): C 172.943 172.943 175.777 -2.834 RESID 13 (I): CA 58.488 58.488 59.875 -1.387 RESID 13 (I): CB 41.991 41.991 39.008 2.983 RESID 13 (I): H 9.259 9.259 7.855 1.404 RESID 14 (L): N 125.686 125.686 128.253 -2.567 RESID 14 (L): HA 5.174 5.174 4.423 0.751 RESID 14 (L): C 175.794 175.794 175.794 0.000 RESID 14 (L): CA 52.268 52.268 54.446 -2.178 RESID 14 (L): CB 43.162 43.162 42.003 1.159 RESID 14 (L): H 8.827 8.827 7.940 0.887 RESID 15 (R): N 120.289 120.289 122.806 -2.517 RESID 15 (R): HA 5.032 5.032 4.827 0.205 RESID 15 (R): C 175.757 175.757 175.630 0.127 RESID 15 (R): CA 54.728 54.728 55.291 -0.563 RESID 15 (R): CB 33.973 33.973 33.630 0.343 RESID 15 (R): H 9.098 9.098 7.907 1.191 RESID 16 (N): N 115.598 115.598 120.232 -4.634 RESID 16 (N): HA 4.328 4.328 4.476 -0.148 RESID 16 (N): C 174.269 174.269 174.149 0.120 RESID 16 (N): CA 54.080 54.080 53.934 0.146 RESID 16 (N): CB 38.181 38.181 37.833 0.348 RESID 16 (N): H 8.272 8.272 8.662 -0.390 RESID 17 (I): N 116.192 116.192 120.062 -3.870 RESID 17 (I): HA 3.771 3.771 4.234 -0.463 RESID 17 (I): C 176.869 176.869 175.272 1.597 RESID 17 (I): CA 59.405 59.405 58.949 0.456 RESID 17 (I): CB 37.678 37.678 36.944 0.734 RESID 17 (I): H 7.647 7.647 7.413 0.234 RESID 18 (A): N 131.511 131.511 131.535 -0.024 RESID 18 (A): HA 4.320 4.320 4.472 -0.152 RESID 18 (A): CA 51.027 51.027 50.740 0.287 RESID 18 (A): CB 17.020 17.020 18.143 -1.123 RESID 18 (A): H 9.199 9.199 8.671 0.527 RESID 19 (P): HA 4.342 4.342 4.321 0.021 RESID 19 (P): C 176.909 176.909 176.102 0.807 RESID 19 (P): CA 65.557 65.557 64.549 1.008 RESID 19 (P): CB 32.463 32.463 31.596 0.867 RESID 20 (H): N 109.918 109.918 116.372 -6.454 RESID 20 (H): HA 4.777 4.777 4.774 0.003 RESID 20 (H): C 175.678 175.678 174.270 1.408 RESID 20 (H): CA 55.177 55.177 55.022 0.155 RESID 20 (H): CB 30.529 30.529 29.571 0.958 RESID 20 (H): H 7.984 7.984 7.887 0.097 RESID 21 (T): N 121.160 121.160 117.720 3.440 RESID 21 (T): HA 4.070 4.070 4.448 -0.378 RESID 21 (T): C 174.076 174.076 174.013 0.063 RESID 21 (T): CA 64.336 64.336 62.871 1.465 RESID 21 (T): CB 69.361 69.361 69.390 -0.029 RESID 21 (T): H 6.827 6.827 7.405 -0.578 RESID 22 (V): N 119.483 119.483 122.082 -2.599 RESID 22 (V): HA 4.720 4.720 4.449 0.271 RESID 22 (V): C 177.937 177.937 176.120 1.817 RESID 22 (V): CA 58.985 58.985 60.193 -1.208 RESID 22 (V): CB 34.028 34.028 35.371 -1.343 RESID 22 (V): H 8.304 8.304 8.027 0.277 RESID 23 (V): N 122.330 122.330 123.830 -1.500 RESID 23 (V): HA 3.476 3.476 3.645 -0.169 RESID 23 (V): C 177.840 177.840 177.598 0.242 RESID 23 (V): CA 67.171 67.171 65.394 1.777 RESID 23 (V): CB 31.654 31.654 31.239 0.415 RESID 23 (V): H 8.860 8.860 8.776 0.084 RESID 24 (D): N 118.929 118.929 118.790 0.139 RESID 24 (D): HA 4.324 4.324 4.507 -0.183 RESID 24 (D): C 178.139 178.139 178.284 -0.145 RESID 24 (D): CA 57.508 57.508 57.472 0.036 RESID 24 (D): CB 40.618 40.618 40.919 -0.300 RESID 24 (D): H 8.798 8.798 8.606 0.192 RESID 25 (S): N 113.808 113.808 115.990 -2.182 RESID 25 (S): HA 4.343 4.343 4.277 0.066 RESID 25 (S): C 177.038 177.038 176.809 0.229 RESID 25 (S): CA 61.002 61.002 61.750 -0.748 RESID 25 (S): CB 62.116 62.116 62.966 -0.850 RESID 25 (S): H 7.522 7.522 7.701 -0.179 RESID 26 (I): N 122.519 122.519 122.074 0.445 RESID 26 (I): HA 3.580 3.580 3.607 -0.027 RESID 26 (I): C 176.635 176.635 177.810 -1.175 RESID 26 (I): CA 65.165 65.165 64.796 0.369 RESID 26 (I): CB 37.504 37.504 37.289 0.215 RESID 26 (I): H 7.360 7.360 7.606 -0.246 RESID 27 (M): N 118.314 118.314 118.739 -0.425 RESID 27 (M): HA 3.923 3.923 3.945 -0.022 RESID 27 (M): C 179.299 179.299 178.599 0.700 RESID 27 (M): CA 58.969 58.969 59.883 -0.914 RESID 27 (M): CB 31.962 31.962 32.485 -0.523 RESID 27 (M): H 8.071 8.071 7.804 0.267 RESID 28 (T): N 115.656 115.656 113.284 2.372 RESID 28 (T): HA 3.909 3.909 4.092 -0.183 RESID 28 (T): C 176.593 176.593 176.511 0.082 RESID 28 (T): CA 66.572 66.572 65.207 1.365 RESID 28 (T): CB 68.691 68.691 68.912 -0.220 RESID 28 (T): H 8.495 8.495 7.571 0.924 RESID 29 (A): N 122.758 122.758 123.957 -1.199 RESID 29 (A): HA 4.206 4.206 4.330 -0.124 RESID 29 (A): C 178.294 178.294 178.246 0.048 RESID 29 (A): CA 54.413 54.413 54.606 -0.193 RESID 29 (A): CB 19.139 19.139 19.202 -0.063 RESID 29 (A): H 7.502 7.502 8.287 -0.785 RESID 30 (L): N 111.753 111.753 118.162 -6.409 RESID 30 (L): HA 4.626 4.626 4.636 -0.010 RESID 30 (L): C 177.647 177.647 178.523 -0.876 RESID 30 (L): CA 55.298 55.298 54.526 0.771 RESID 30 (L): CB 43.136 43.136 42.055 1.081 RESID 30 (L): H 7.632 7.632 8.483 -0.851 RESID 31 (S): N 117.879 117.879 117.842 0.037 RESID 31 (S): HA 4.593 4.593 4.357 0.236 RESID 31 (S): CA 62.769 62.769 61.746 1.023 RESID 31 (S): CB 63.014 63.014 62.475 0.539 RESID 31 (S): H 7.959 7.959 7.700 0.259 RESID 32 (P): HA 4.167 4.167 4.362 -0.195 RESID 32 (P): C 176.529 176.529 176.105 0.424 RESID 32 (P): CA 64.668 64.668 63.950 0.718 RESID 32 (P): CB 30.522 30.522 31.609 -1.087 RESID 33 (Y): N 113.088 113.088 117.461 -4.373 RESID 33 (Y): HA 4.619 4.619 4.650 -0.031 RESID 33 (Y): C 174.870 174.870 175.099 -0.229 RESID 33 (Y): CA 56.724 56.724 58.327 -1.603 RESID 33 (Y): CB 40.679 40.679 39.862 0.817 RESID 33 (Y): H 7.763 7.763 7.258 0.505 RESID 34 (A): N 120.153 120.153 119.414 0.739 RESID 34 (A): HA 4.475 4.475 4.536 -0.061 RESID 34 (A): C 174.951 174.951 175.389 -0.438 RESID 34 (A): CA 51.497 51.497 52.275 -0.778 RESID 34 (A): CB 22.465 22.465 20.919 1.546 RESID 34 (A): H 7.893 7.893 7.975 -0.082 RESID 35 (S): N 116.020 116.020 117.526 -1.506 RESID 35 (S): HA 4.552 4.552 4.550 0.002 RESID 35 (S): C 173.636 173.636 174.971 -1.335 RESID 35 (S): CA 57.074 57.074 57.573 -0.499 RESID 35 (S): CB 62.425 62.425 62.439 -0.014 RESID 35 (S): H 8.524 8.524 8.408 0.116 RESID 36 (L): N 126.128 126.128 123.958 2.170 RESID 36 (L): HA 4.612 4.612 4.443 0.169 RESID 36 (L): C 174.412 174.412 176.329 -1.917 RESID 36 (L): CA 53.671 53.671 54.574 -0.903 RESID 36 (L): CB 44.941 44.941 42.018 2.923 RESID 36 (L): H 8.087 8.087 7.527 0.560 RESID 37 (A): N 122.973 122.973 121.104 1.869 RESID 37 (A): HA 4.713 4.713 4.666 0.047 RESID 37 (A): C 178.657 178.657 178.212 0.445 RESID 37 (A): CA 50.220 50.220 51.393 -1.173 RESID 37 (A): CB 21.462 21.462 21.017 0.445 RESID 37 (A): H 8.295 8.295 8.178 0.117 RESID 38 (V): N 120.371 120.371 123.676 -3.305 RESID 38 (V): HA 3.790 3.790 3.583 0.207 RESID 38 (V): CA 66.004 66.004 66.195 -0.191 RESID 38 (V): CB 31.690 31.690 31.775 -0.085 RESID 38 (V): H 8.650 8.650 8.802 -0.152 RESID 39 (N): N 114.240 114.240 114.046 0.194 RESID 39 (N): HA 4.614 4.614 4.655 -0.041 RESID 39 (N): C 175.715 175.715 175.451 0.264 RESID 39 (N): CA 54.439 54.439 54.298 0.141 RESID 39 (N): CB 37.464 37.464 37.415 0.049 RESID 39 (N): H 8.091 8.091 8.518 -0.427 RESID 40 (N): N 116.388 116.388 116.909 -0.521 RESID 40 (N): HA 4.864 4.864 4.920 -0.056 RESID 40 (N): C 173.459 173.459 173.389 0.070 RESID 40 (N): CA 54.519 54.519 52.546 1.973 RESID 40 (N): CB 40.087 40.087 41.088 -1.001 RESID 40 (N): H 8.132 8.132 8.320 -0.188 RESID 41 (I): N 119.763 119.763 114.278 5.485 RESID 41 (I): HA 4.869 4.869 4.706 0.163 RESID 41 (I): C 174.445 174.445 174.311 0.134 RESID 41 (I): CA 60.182 60.182 60.024 0.158 RESID 41 (I): CB 39.408 39.408 40.469 -1.061 RESID 41 (I): H 7.685 7.685 7.196 0.489 RESID 42 (R): N 126.605 126.605 126.891 -0.286 RESID 42 (R): HA 4.734 4.734 4.721 0.013 RESID 42 (R): C 174.592 174.592 174.287 0.305 RESID 42 (R): CA 54.692 54.692 54.993 -0.301 RESID 42 (R): CB 32.280 32.280 34.041 -1.761 RESID 42 (R): H 9.212 9.212 8.179 1.033 RESID 43 (L): N 127.710 127.710 127.419 0.291 RESID 43 (L): HA 4.319 4.319 4.651 -0.332 RESID 43 (L): C 175.289 175.289 176.085 -0.796 RESID 43 (L): CA 54.011 54.011 54.096 -0.084 RESID 43 (L): CB 43.209 43.209 43.264 -0.055 RESID 43 (L): H 8.903 8.903 8.616 0.287 RESID 44 (I): N 124.488 124.488 128.418 -3.930 RESID 44 (I): HA 4.099 4.099 4.007 0.092 RESID 44 (I): C 176.243 176.243 174.500 1.743 RESID 44 (I): CA 59.798 59.798 62.128 -2.330 RESID 44 (I): CB 35.484 35.484 38.591 -3.107 RESID 44 (I): H 6.868 6.868 8.458 -1.590 RESID 45 (K): N 129.531 129.531 130.036 -0.505 RESID 45 (K): HA 4.709 4.709 4.453 0.256 RESID 45 (K): C 176.145 176.145 175.405 0.740 RESID 45 (K): CA 54.578 54.578 55.425 -0.847 RESID 45 (K): CB 35.087 35.087 33.376 1.711 RESID 45 (K): H 9.033 9.033 8.349 0.684 RESID 46 (D): N 123.192 123.192 125.737 -2.545 RESID 46 (D): HA 4.526 4.526 4.783 -0.257 RESID 46 (D): C 177.108 177.108 175.899 1.209 RESID 46 (D): CA 53.859 53.859 53.066 0.793 RESID 46 (D): CB 42.891 42.891 42.815 0.076 RESID 46 (D): H 8.645 8.645 8.250 0.395 RESID 47 (K): N 126.940 126.940 119.901 7.039 RESID 47 (K): HA 3.983 3.983 4.161 -0.178 RESID 47 (K): C 177.408 177.408 178.106 -0.698 RESID 47 (K): CA 58.805 58.805 58.030 0.775 RESID 47 (K): CB 32.396 32.396 32.602 -0.207 RESID 47 (K): H 8.915 8.915 8.527 0.389 RESID 48 (Q): N 116.852 116.852 118.484 -1.632 RESID 48 (Q): HA 4.316 4.316 4.139 0.177 RESID 48 (Q): C 177.822 177.822 176.664 1.158 RESID 48 (Q): CA 57.946 57.946 58.758 -0.812 RESID 48 (Q): CB 29.352 29.352 28.907 0.445 RESID 48 (Q): H 8.615 8.615 8.389 0.226 RESID 49 (T): N 108.192 108.192 110.898 -2.706 RESID 49 (T): HA 4.337 4.337 4.325 0.012 RESID 49 (T): C 175.848 175.848 174.641 1.207 RESID 49 (T): CA 61.996 61.996 61.745 0.251 RESID 49 (T): CB 70.662 70.662 69.026 1.636 RESID 49 (T): H 8.148 8.148 7.946 0.202 RESID 50 (Q): N 114.467 114.467 117.115 -2.648 RESID 50 (Q): HA 3.898 3.898 4.044 -0.146 RESID 50 (Q): C 174.618 174.618 174.461 0.157 RESID 50 (Q): CA 57.397 57.397 57.333 0.064 RESID 50 (Q): CB 26.124 26.124 27.073 -0.949 RESID 50 (Q): H 8.256 8.256 8.345 -0.089 RESID 51 (Q): N 116.721 116.721 112.238 4.483 RESID 51 (Q): HA 4.519 4.519 4.392 0.127 RESID 51 (Q): C 175.799 175.799 174.094 1.705 RESID 51 (Q): CA 54.428 54.428 53.935 0.493 RESID 51 (Q): CB 30.296 30.296 30.628 -0.332 RESID 51 (Q): H 7.769 7.769 7.305 0.464 RESID 52 (N): N 119.547 119.547 118.413 1.134 RESID 52 (N): HA 4.708 4.708 4.501 0.207 RESID 52 (N): C 176.894 176.894 175.710 1.184 RESID 52 (N): CA 53.998 53.998 53.957 0.041 RESID 52 (N): CB 37.331 37.331 38.386 -1.055 RESID 52 (N): H 8.830 8.830 8.676 0.154 RESID 53 (R): N 121.726 121.726 125.097 -3.371 RESID 53 (R): HA 4.203 4.203 4.026 0.177 RESID 53 (R): C 176.564 176.564 175.939 0.625 RESID 53 (R): CA 57.098 57.098 55.963 1.135 RESID 53 (R): CB 30.886 30.886 29.575 1.311 RESID 53 (R): H 8.420 8.420 8.559 -0.139 RESID 54 (G): N 104.268 104.268 106.164 -1.896 RESID 54 (G): C 172.016 172.016 172.584 -0.568 RESID 54 (G): CA 44.902 44.902 44.667 0.235 RESID 54 (G): H 8.700 8.700 8.557 0.143 RESID 55 (F): N 114.641 114.641 115.806 -1.165 RESID 55 (F): HA 5.969 5.969 5.540 0.429 RESID 55 (F): C 174.358 174.358 173.294 1.064 RESID 55 (F): CA 53.939 53.939 55.369 -1.430 RESID 55 (F): CB 42.087 42.087 42.602 -0.515 RESID 55 (F): H 6.721 6.721 7.013 -0.292 RESID 56 (A): N 122.120 122.120 120.181 1.939 RESID 56 (A): HA 5.095 5.095 4.841 0.254 RESID 56 (A): C 174.558 174.558 174.824 -0.266 RESID 56 (A): CA 49.927 49.927 52.004 -2.077 RESID 56 (A): CB 22.945 22.945 22.270 0.675 RESID 56 (A): H 8.979 8.979 8.198 0.781 RESID 57 (F): N 118.763 118.763 120.567 -1.804 RESID 57 (F): HA 5.511 5.511 4.750 0.761 RESID 57 (F): C 175.516 175.516 174.878 0.638 RESID 57 (F): CA 56.253 56.253 57.853 -1.600 RESID 57 (F): CB 41.611 41.611 41.158 0.453 RESID 57 (F): H 8.778 8.778 8.278 0.500 RESID 58 (V): N 123.023 123.023 122.191 0.832 RESID 58 (V): HA 4.781 4.781 4.323 0.458 RESID 58 (V): C 173.444 173.444 173.394 0.050 RESID 58 (V): CA 61.179 61.179 61.471 -0.292 RESID 58 (V): CB 33.526 33.526 35.861 -2.335 RESID 58 (V): H 9.312 9.312 8.121 1.191 RESID 59 (Q): N 129.498 129.498 125.618 3.880 RESID 59 (Q): HA 4.888 4.888 4.936 -0.048 RESID 59 (Q): C 174.677 174.677 173.761 0.916 RESID 59 (Q): CA 55.204 55.204 54.279 0.925 RESID 59 (Q): CB 30.326 30.326 32.725 -2.399 RESID 59 (Q): H 8.907 8.907 8.587 0.320 RESID 60 (L): N 127.718 127.718 123.606 4.112 RESID 60 (L): HA 4.862 4.862 4.659 0.203 RESID 60 (L): C 177.248 177.248 177.165 0.083 RESID 60 (L): CA 53.243 53.243 52.766 0.477 RESID 60 (L): CB 41.995 41.995 45.112 -3.118 RESID 60 (L): H 8.774 8.774 8.022 0.752 RESID 61 (S): N 112.701 112.701 115.715 -3.014 RESID 61 (S): HA 4.192 4.192 4.202 -0.010 RESID 61 (S): C 173.839 173.839 174.548 -0.709 RESID 61 (S): CA 60.890 60.890 61.277 -0.387 RESID 61 (S): CB 63.642 63.642 63.765 -0.123 RESID 61 (S): H 8.792 8.792 8.902 -0.110 RESID 62 (S): N 110.256 110.256 112.221 -1.965 RESID 62 (S): HA 4.770 4.770 4.841 -0.071 RESID 62 (S): C 174.043 174.043 173.981 0.062 RESID 62 (S): CA 56.839 56.839 57.405 -0.566 RESID 62 (S): CB 66.356 66.356 66.379 -0.023 RESID 62 (S): H 7.550 7.550 7.540 0.010 RESID 63 (A): N 125.064 125.064 124.411 0.653 RESID 63 (A): HA 4.384 4.384 4.539 -0.155 RESID 63 (A): C 180.168 180.168 178.872 1.296 RESID 63 (A): CA 54.544 54.544 55.181 -0.637 RESID 63 (A): CB 18.284 18.284 19.204 -0.920 RESID 63 (A): H 9.151 9.151 8.994 0.157 RESID 64 (M): N 119.416 119.416 115.104 4.312 RESID 64 (M): HA 4.270 4.270 4.318 -0.048 RESID 64 (M): C 178.312 178.312 177.546 0.766 RESID 64 (M): CA 58.653 58.653 57.847 0.806 RESID 64 (M): CB 32.010 32.010 31.901 0.109 RESID 64 (M): H 8.423 8.423 8.051 0.372 RESID 65 (D): N 120.309 120.309 120.198 0.111 RESID 65 (D): HA 4.415 4.415 4.526 -0.111 RESID 65 (D): C 179.109 179.109 177.217 1.892 RESID 65 (D): CA 57.239 57.239 57.231 0.008 RESID 65 (D): CB 40.947 40.947 40.223 0.724 RESID 65 (D): H 7.984 7.984 8.073 -0.089 RESID 66 (A): N 122.883 122.883 122.609 0.274 RESID 66 (A): HA 4.027 4.027 4.207 -0.180 RESID 66 (A): C 178.172 178.172 179.427 -1.255 RESID 66 (A): CA 55.789 55.789 55.333 0.456 RESID 66 (A): CB 18.267 18.267 18.746 -0.479 RESID 66 (A): H 8.023 8.023 7.347 0.676 RESID 67 (S): N 112.975 112.975 114.387 -1.412 RESID 67 (S): HA 4.228 4.228 4.181 0.047 RESID 67 (S): C 177.181 177.181 176.755 0.426 RESID 67 (S): CA 62.615 62.615 62.286 0.329 RESID 67 (S): CB 62.644 62.644 62.744 -0.100 RESID 67 (S): H 8.562 8.562 7.937 0.625 RESID 68 (Q): N 120.520 120.520 122.031 -1.511 RESID 68 (Q): HA 4.093 4.093 4.043 0.050 RESID 68 (Q): C 178.197 178.197 178.141 0.056 RESID 68 (Q): CA 58.937 58.937 59.066 -0.129 RESID 68 (Q): CB 28.564 28.564 28.797 -0.233 RESID 68 (Q): H 8.175 8.175 7.634 0.541 RESID 69 (L): N 119.631 119.631 120.250 -0.619 RESID 69 (L): HA 4.194 4.194 4.101 0.093 RESID 69 (L): C 177.898 177.898 179.254 -1.356 RESID 69 (L): CA 57.533 57.533 57.367 0.166 RESID 69 (L): CB 40.602 40.602 41.881 -1.279 RESID 69 (L): H 7.924 7.924 7.842 0.082 RESID 70 (L): N 119.649 119.649 119.527 0.122 RESID 70 (L): HA 3.562 3.562 3.921 -0.359 RESID 70 (L): C 177.977 177.977 178.671 -0.694 RESID 70 (L): CA 59.204 59.204 57.512 1.692 RESID 70 (L): CB 41.189 41.189 41.829 -0.640 RESID 70 (L): H 8.405 8.405 7.550 0.855 RESID 71 (Q): N 116.221 116.221 119.524 -3.303 RESID 71 (Q): HA 3.938 3.938 4.171 -0.233 RESID 71 (Q): C 179.411 179.411 178.694 0.717 RESID 71 (Q): CA 59.029 59.029 58.497 0.532 RESID 71 (Q): CB 28.425 28.425 28.985 -0.560 RESID 71 (Q): H 7.768 7.768 8.304 -0.536 RESID 72 (I): N 120.460 120.460 120.111 0.349 RESID 72 (I): HA 3.605 3.605 3.826 -0.221 RESID 72 (I): C 179.379 179.379 177.367 2.012 RESID 72 (I): CA 64.659 64.659 64.885 -0.226 RESID 72 (I): CB 38.253 38.253 38.369 -0.116 RESID 72 (I): H 7.813 7.813 8.708 -0.895 RESID 73 (L): N 117.930 117.930 118.859 -0.929 RESID 73 (L): HA 3.796 3.796 4.220 -0.424 RESID 73 (L): C 179.986 179.986 178.693 1.293 RESID 73 (L): CA 57.497 57.497 57.353 0.144 RESID 73 (L): CB 41.805 41.805 42.335 -0.530 RESID 73 (L): H 8.559 8.559 7.510 1.049 RESID 74 (Q): N 115.826 115.826 116.745 -0.919 RESID 74 (Q): HA 4.078 4.078 4.137 -0.059 RESID 74 (Q): C 177.298 177.298 176.952 0.346 RESID 74 (Q): CA 58.250 58.250 57.637 0.613 RESID 74 (Q): CB 28.302 28.302 28.603 -0.301 RESID 74 (Q): H 8.532 8.532 7.756 0.776 RESID 75 (S): N 113.277 113.277 113.113 0.164 RESID 75 (S): HA 4.507 4.507 4.314 0.193 RESID 75 (S): C 173.692 173.692 175.108 -1.416 RESID 75 (S): CA 58.407 58.407 59.876 -1.469 RESID 75 (S): CB 64.275 64.275 63.688 0.587 RESID 75 (S): H 7.440 7.440 7.620 -0.180 RESID 76 (L): N 123.030 123.030 121.664 1.366 RESID 76 (L): HA 3.987 3.987 4.374 -0.387 RESID 76 (L): C 176.401 176.401 177.438 -1.037 RESID 76 (L): CA 56.010 56.010 54.797 1.213 RESID 76 (L): CB 42.701 42.701 42.536 0.165 RESID 76 (L): H 6.786 6.786 7.263 -0.476 RESID 77 (H): N 120.900 120.900 121.592 -0.692 RESID 77 (H): HA 4.493 4.493 4.511 -0.018 RESID 77 (H): CA 53.740 53.740 58.490 -4.750 RESID 77 (H): CB 31.580 31.580 29.181 2.399 RESID 77 (H): H 8.357 8.357 8.658 -0.301 RESID 78 (P): HA 4.627 4.627 4.733 -0.106 RESID 78 (P): CA 62.448 62.448 61.572 0.876 RESID 78 (P): CB 32.844 32.844 31.013 1.831 RESID 79 (P): HA 4.231 4.231 4.150 0.081 RESID 79 (P): C 175.799 175.799 176.622 -0.823 RESID 79 (P): CA 62.624 62.624 62.839 -0.215 RESID 79 (P): CB 32.593 32.593 32.493 0.100 RESID 80 (L): N 121.651 121.651 121.611 0.040 RESID 80 (L): HA 3.971 3.971 4.260 -0.289 RESID 80 (L): C 174.875 174.875 176.012 -1.137 RESID 80 (L): CA 56.171 56.171 55.304 0.867 RESID 80 (L): CB 42.675 42.675 42.705 -0.030 RESID 80 (L): H 8.384 8.384 8.241 0.143 RESID 81 (K): N 126.172 126.172 127.742 -1.570 RESID 81 (K): HA 5.450 5.450 4.597 0.853 RESID 81 (K): C 176.310 176.310 175.161 1.149 RESID 81 (K): CA 54.328 54.328 54.916 -0.588 RESID 81 (K): CB 36.323 36.323 33.593 2.730 RESID 81 (K): H 8.042 8.042 8.316 -0.274 RESID 82 (I): N 119.954 119.954 126.580 -6.626 RESID 82 (I): HA 4.147 4.147 4.259 -0.112 RESID 82 (I): C 176.640 176.640 175.046 1.594 RESID 82 (I): CA 60.991 60.991 60.069 0.922 RESID 82 (I): CB 40.795 40.795 41.023 -0.228 RESID 82 (I): H 8.228 8.228 8.046 0.182 RESID 83 (D): N 130.602 130.602 128.367 2.235 RESID 83 (D): HA 4.362 4.362 4.321 0.041 RESID 83 (D): C 175.085 175.085 176.784 -1.699 RESID 83 (D): CA 55.748 55.748 56.586 -0.838 RESID 83 (D): CB 39.586 39.586 40.549 -0.963 RESID 83 (D): H 9.722 9.722 8.897 0.825 RESID 84 (G): N 101.547 101.547 110.482 -8.935 RESID 84 (G): C 173.949 173.949 173.310 0.639 RESID 84 (G): CA 45.247 45.247 44.923 0.324 RESID 84 (G): H 8.599 8.599 8.329 0.270 RESID 85 (K): N 120.846 120.846 118.114 2.732 RESID 85 (K): HA 4.560 4.560 4.498 0.062 RESID 85 (K): C 175.798 175.798 173.937 1.861 RESID 85 (K): CA 52.898 52.898 55.380 -2.482 RESID 85 (K): CB 32.937 32.937 33.444 -0.507 RESID 85 (K): H 7.578 7.578 8.081 -0.503 RESID 86 (T): N 119.548 119.548 114.938 4.610 RESID 86 (T): HA 4.395 4.395 4.248 0.147 RESID 86 (T): C 174.696 174.696 174.243 0.453 RESID 86 (T): CA 63.603 63.603 62.973 0.630 RESID 86 (T): CB 68.329 68.329 69.364 -1.035 RESID 86 (T): H 8.758 8.758 8.268 0.490 RESID 87 (I): N 132.086 132.086 127.696 4.390 RESID 87 (I): HA 4.528 4.528 4.282 0.246 RESID 87 (I): C 176.269 176.269 174.107 2.162 RESID 87 (I): CA 57.599 57.599 59.418 -1.819 RESID 87 (I): CB 37.170 37.170 40.968 -3.798 RESID 87 (I): H 8.407 8.407 9.055 -0.648 RESID 88 (G): N 114.226 114.226 112.413 1.813 RESID 88 (G): C 172.666 172.666 172.684 -0.018 RESID 88 (G): CA 44.208 44.208 43.550 0.658 RESID 88 (G): H 8.022 8.022 8.043 -0.021 RESID 89 (V): N 119.262 119.262 118.601 0.661 RESID 89 (V): HA 5.252 5.252 4.178 1.074 RESID 89 (V): C 174.219 174.219 174.366 -0.147 RESID 89 (V): CA 59.917 59.917 61.069 -1.152 RESID 89 (V): CB 34.792 34.792 34.644 0.148 RESID 89 (V): H 8.459 8.459 8.274 0.185 RESID 90 (D): N 123.464 123.464 124.476 -1.012 RESID 90 (D): HA 4.676 4.676 4.675 0.001 RESID 90 (D): C 175.613 175.613 174.527 1.086 RESID 90 (D): CA 52.689 52.689 52.503 0.186 RESID 90 (D): CB 44.565 44.565 44.060 0.505 RESID 90 (D): H 8.387 8.387 8.003 0.384 RESID 91 (F): N 119.869 119.869 119.203 0.666 RESID 91 (F): HA 4.766 4.766 4.454 0.312 RESID 91 (F): C 176.387 176.387 176.659 -0.272 RESID 91 (F): CA 59.637 59.637 57.805 1.832 RESID 91 (F): CB 40.614 40.614 40.031 0.583 RESID 91 (F): H 9.207 9.207 8.342 0.865 RESID 92 (A): N 123.936 123.936 123.608 0.328 RESID 92 (A): HA 4.325 4.325 4.034 0.291 RESID 92 (A): C 176.430 176.430 176.371 0.059 RESID 92 (A): CA 52.064 52.064 53.510 -1.446 RESID 92 (A): CB 19.567 19.567 19.264 0.303 RESID 92 (A): H 8.413 8.413 8.579 -0.166 RESID 93 (K): N 121.004 121.004 120.351 0.653 RESID 93 (K): HA 4.328 4.328 4.227 0.101 RESID 93 (K): C 176.363 176.363 176.086 0.277 RESID 93 (K): CA 56.167 56.167 56.796 -0.629 RESID 93 (K): CB 33.446 33.446 32.846 0.599 RESID 93 (K): H 8.467 8.467 8.329 0.138 RESID 94 (S): N 117.296 117.296 115.052 2.244 RESID 94 (S): HA 4.324 4.324 4.318 0.006 RESID 94 (S): C 173.081 173.081 174.279 -1.198 RESID 94 (S): CA 58.115 58.115 58.672 -0.557 RESID 94 (S): CB 63.948 63.948 62.820 1.128 RESID 94 (S): H 8.294 8.294 8.631 -0.337 N HA C CA CB H RESID 10 (D): -2.014 -0.336 0.344 -1.099 -0.966 -0.645 RESID 11 (T): 0.269 0.475 1.131 -0.265 0.651 0.079 RESID 12 (I): 1.414 0.184 -0.365 -0.176 1.468 0.875 RESID 13 (I): -1.279 0.865 -2.834 -1.387 2.983 1.404 RESID 14 (L): -2.567 0.751 0.000 -2.178 1.159 0.887 RESID 15 (R): -2.517 0.205 0.127 -0.563 0.343 1.191 RESID 16 (N): -4.634 -0.148 0.120 0.146 0.348 -0.390 RESID 17 (I): -3.870 -0.463 1.597 0.456 0.734 0.234 RESID 18 (A): -0.024 -0.152 ----- 0.287 -1.123 0.527 RESID 19 (P): ----- 0.021 0.807 1.008 0.867 ----- RESID 20 (H): -6.454 0.003 1.408 0.155 0.958 0.097 RESID 21 (T): 3.440 -0.378 0.063 1.465 -0.029 -0.578 RESID 22 (V): -2.599 0.271 1.817 -1.208 -1.343 0.277 RESID 23 (V): -1.500 -0.169 0.242 1.777 0.415 0.084 RESID 24 (D): 0.139 -0.183 -0.145 0.036 -0.300 0.192 RESID 25 (S): -2.182 0.066 0.229 -0.748 -0.850 -0.179 RESID 26 (I): 0.445 -0.027 -1.175 0.369 0.215 -0.246 RESID 27 (M): -0.425 -0.022 0.700 -0.914 -0.523 0.267 RESID 28 (T): 2.372 -0.183 0.082 1.365 -0.220 0.924 RESID 29 (A): -1.199 -0.124 0.048 -0.193 -0.063 -0.785 RESID 30 (L): -6.409 -0.010 -0.876 0.771 1.081 -0.851 RESID 31 (S): 0.037 0.236 ----- 1.023 0.539 0.259 RESID 32 (P): ----- -0.195 0.424 0.718 -1.087 ----- RESID 33 (Y): -4.373 -0.031 -0.229 -1.603 0.817 0.505 RESID 34 (A): 0.739 -0.061 -0.438 -0.778 1.546 -0.082 RESID 35 (S): -1.506 0.002 -1.335 -0.499 -0.014 0.116 RESID 36 (L): 2.170 0.169 -1.917 -0.903 2.923 0.560 RESID 37 (A): 1.869 0.047 0.445 -1.173 0.445 0.117 RESID 38 (V): -3.305 0.207 ----- -0.191 -0.085 -0.152 RESID 39 (N): 0.194 -0.041 0.264 0.141 0.049 -0.427 RESID 40 (N): -0.521 -0.056 0.070 1.973 -1.001 -0.188 RESID 41 (I): 5.485 0.163 0.134 0.158 -1.061 0.489 RESID 42 (R): -0.286 0.013 0.305 -0.301 -1.761 1.033 RESID 43 (L): 0.291 -0.332 -0.796 -0.084 -0.055 0.287 RESID 44 (I): -3.930 0.092 1.743 -2.330 -3.107 -1.590 RESID 45 (K): -0.505 0.256 0.740 -0.847 1.711 0.684 RESID 46 (D): -2.545 -0.257 1.209 0.793 0.076 0.395 RESID 47 (K): 7.039 -0.178 -0.698 0.775 -0.207 0.389 RESID 48 (Q): -1.632 0.177 1.158 -0.812 0.445 0.226 RESID 49 (T): -2.706 0.012 1.207 0.251 1.636 0.202 RESID 50 (Q): -2.648 -0.146 0.157 0.064 -0.949 -0.089 RESID 51 (Q): 4.483 0.127 1.705 0.493 -0.332 0.464 RESID 52 (N): 1.134 0.207 1.184 0.041 -1.055 0.154 RESID 53 (R): -3.371 0.177 0.625 1.135 1.311 -0.139 RESID 54 (G): -1.896 ----- -0.568 0.235 ----- 0.143 RESID 55 (F): -1.165 0.429 1.064 -1.430 -0.515 -0.292 RESID 56 (A): 1.939 0.254 -0.266 -2.077 0.675 0.781 RESID 57 (F): -1.804 0.761 0.638 -1.600 0.453 0.500 RESID 58 (V): 0.832 0.458 0.050 -0.292 -2.335 1.191 RESID 59 (Q): 3.880 -0.048 0.916 0.925 -2.399 0.320 RESID 60 (L): 4.112 0.203 0.083 0.477 -3.118 0.752 RESID 61 (S): -3.014 -0.010 -0.709 -0.387 -0.123 -0.110 RESID 62 (S): -1.965 -0.071 0.062 -0.566 -0.023 0.010 RESID 63 (A): 0.653 -0.155 1.296 -0.637 -0.920 0.157 RESID 64 (M): 4.312 -0.048 0.766 0.806 0.109 0.372 RESID 65 (D): 0.111 -0.111 1.892 0.008 0.724 -0.089 RESID 66 (A): 0.274 -0.180 -1.255 0.456 -0.479 0.676 RESID 67 (S): -1.412 0.047 0.426 0.329 -0.100 0.625 RESID 68 (Q): -1.511 0.050 0.056 -0.129 -0.233 0.541 RESID 69 (L): -0.619 0.093 -1.356 0.166 -1.279 0.082 RESID 70 (L): 0.122 -0.359 -0.694 1.692 -0.640 0.855 RESID 71 (Q): -3.303 -0.233 0.717 0.532 -0.560 -0.536 RESID 72 (I): 0.349 -0.221 2.012 -0.226 -0.116 -0.895 RESID 73 (L): -0.929 -0.424 1.293 0.144 -0.530 1.049 RESID 74 (Q): -0.919 -0.059 0.346 0.613 -0.301 0.776 RESID 75 (S): 0.164 0.193 -1.416 -1.469 0.587 -0.180 RESID 76 (L): 1.366 -0.387 -1.037 1.213 0.165 -0.476 RESID 77 (H): -0.692 -0.018 ----- -4.750 2.399 -0.301 RESID 78 (P): ----- -0.106 ----- 0.876 1.831 ----- RESID 79 (P): ----- 0.081 -0.823 -0.215 0.100 ----- RESID 80 (L): 0.040 -0.289 -1.137 0.867 -0.030 0.143 RESID 81 (K): -1.570 0.853 1.149 -0.588 2.730 -0.274 RESID 82 (I): -6.626 -0.112 1.594 0.922 -0.228 0.182 RESID 83 (D): 2.235 0.041 -1.699 -0.838 -0.963 0.825 RESID 84 (G): -8.935 ----- 0.639 0.324 ----- 0.270 RESID 85 (K): 2.732 0.062 1.861 -2.482 -0.507 -0.503 RESID 86 (T): 4.610 0.147 0.453 0.630 -1.035 0.490 RESID 87 (I): 4.390 0.246 2.162 -1.819 -3.798 -0.648 RESID 88 (G): 1.813 ----- -0.018 0.658 ----- -0.021 RESID 89 (V): 0.661 1.074 -0.147 -1.152 0.148 0.185 RESID 90 (D): -1.012 0.001 1.086 0.186 0.505 0.384 RESID 91 (F): 0.666 0.312 -0.272 1.832 0.583 0.865 RESID 92 (A): 0.328 0.291 0.059 -1.446 0.303 -0.166 RESID 93 (K): 0.653 0.101 0.277 -0.629 0.599 0.138 RESID 94 (S): 2.244 0.006 -1.198 -0.557 1.128 -0.337 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 82 Average Difference: 0.367 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 89 Average Difference: -0.066 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 81 Average Difference: -0.207 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 86 Average Difference: 0.161 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 83 Average Difference: 0.020 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 82 Average Difference: -0.185 +/- 0.547 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 119.169 2.102 RESID 9 (M): HA 4.547 4.547 4.700 -0.153 RESID 9 (M): C 174.609 174.609 174.250 0.359 RESID 9 (M): CA 55.517 55.517 55.454 0.063 RESID 9 (M): CB 31.700 31.700 34.001 -2.300 RESID 9 (M): H 8.419 8.419 7.696 0.723 RESID 10 (D): N 117.304 117.304 118.733 -1.429 RESID 10 (D): HA 4.451 4.451 4.760 -0.309 RESID 10 (D): C 174.682 174.682 174.610 0.072 RESID 10 (D): CA 53.247 53.247 54.269 -1.022 RESID 10 (D): CB 40.774 40.774 41.742 -0.968 RESID 10 (D): H 7.942 7.942 8.569 -0.627 RESID 11 (T): N 114.819 114.819 114.527 0.292 RESID 11 (T): HA 5.468 5.468 4.653 0.815 RESID 11 (T): C 173.587 173.587 172.436 1.151 RESID 11 (T): CA 61.643 61.643 61.872 -0.229 RESID 11 (T): CB 71.689 71.689 71.799 -0.110 RESID 11 (T): H 7.761 7.761 7.689 0.072 RESID 12 (I): N 123.626 123.626 120.903 2.723 RESID 12 (I): HA 4.938 4.938 4.616 0.322 RESID 12 (I): C 173.746 173.746 173.479 0.267 RESID 12 (I): CA 59.086 59.086 59.176 -0.090 RESID 12 (I): CB 41.001 41.001 40.508 0.493 RESID 12 (I): H 9.118 9.118 8.386 0.732 RESID 13 (I): N 123.263 123.263 120.500 2.763 RESID 13 (I): HA 5.166 5.166 4.380 0.786 RESID 13 (I): C 172.943 172.943 173.881 -0.938 RESID 13 (I): CA 58.488 58.488 58.664 -0.176 RESID 13 (I): CB 41.991 41.991 41.820 0.171 RESID 13 (I): H 9.259 9.259 7.816 1.443 RESID 14 (L): N 125.686 125.686 125.485 0.201 RESID 14 (L): HA 5.174 5.174 4.674 0.500 RESID 14 (L): C 175.794 175.794 175.427 0.367 RESID 14 (L): CA 52.268 52.268 53.387 -1.119 RESID 14 (L): CB 43.162 43.162 43.173 -0.011 RESID 14 (L): H 8.827 8.827 8.212 0.615 RESID 15 (R): N 120.289 120.289 121.098 -0.809 RESID 15 (R): HA 5.032 5.032 4.650 0.382 RESID 15 (R): C 175.757 175.757 175.248 0.509 RESID 15 (R): CA 54.728 54.728 55.070 -0.342 RESID 15 (R): CB 33.973 33.973 34.046 -0.073 RESID 15 (R): H 9.098 9.098 7.883 1.215 RESID 16 (N): N 115.598 115.598 120.535 -4.937 RESID 16 (N): HA 4.328 4.328 4.237 0.091 RESID 16 (N): C 174.269 174.269 173.553 0.716 RESID 16 (N): CA 54.080 54.080 53.593 0.487 RESID 16 (N): CB 38.181 38.181 37.852 0.329 RESID 16 (N): H 8.272 8.272 8.272 0.000 RESID 17 (I): N 116.192 116.192 119.233 -3.041 RESID 17 (I): HA 3.771 3.771 4.114 -0.343 RESID 17 (I): C 176.869 176.869 175.928 0.941 RESID 17 (I): CA 59.405 59.405 59.450 -0.046 RESID 17 (I): CB 37.678 37.678 37.443 0.235 RESID 17 (I): H 7.647 7.647 6.846 0.801 RESID 18 (A): N 131.511 131.511 131.534 -0.023 RESID 18 (A): HA 4.320 4.320 4.387 -0.067 RESID 18 (A): CA 51.027 51.027 51.205 -0.178 RESID 18 (A): CB 17.020 17.020 17.788 -0.768 RESID 18 (A): H 9.199 9.199 8.567 0.632 RESID 19 (P): HA 4.342 4.342 4.388 -0.046 RESID 19 (P): C 176.909 176.909 176.122 0.787 RESID 19 (P): CA 65.557 65.557 64.180 1.377 RESID 19 (P): CB 32.463 32.463 31.869 0.594 RESID 20 (H): N 109.918 109.918 116.157 -6.239 RESID 20 (H): HA 4.777 4.777 4.670 0.107 RESID 20 (H): C 175.678 175.678 174.440 1.238 RESID 20 (H): CA 55.177 55.177 55.047 0.130 RESID 20 (H): CB 30.529 30.529 29.491 1.038 RESID 20 (H): H 7.984 7.984 8.200 -0.216 RESID 21 (T): N 121.160 121.160 118.433 2.727 RESID 21 (T): HA 4.070 4.070 4.296 -0.226 RESID 21 (T): C 174.076 174.076 173.225 0.851 RESID 21 (T): CA 64.336 64.336 63.036 1.300 RESID 21 (T): CB 69.361 69.361 69.500 -0.139 RESID 21 (T): H 6.827 6.827 7.395 -0.568 RESID 22 (V): N 119.483 119.483 120.922 -1.439 RESID 22 (V): HA 4.720 4.720 4.368 0.352 RESID 22 (V): C 177.937 177.937 175.855 2.082 RESID 22 (V): CA 58.985 58.985 60.062 -1.077 RESID 22 (V): CB 34.028 34.028 34.211 -0.183 RESID 22 (V): H 8.304 8.304 7.975 0.329 RESID 23 (V): N 122.330 122.330 119.828 2.502 RESID 23 (V): HA 3.476 3.476 3.864 -0.388 RESID 23 (V): C 177.840 177.840 177.309 0.531 RESID 23 (V): CA 67.171 67.171 65.112 2.059 RESID 23 (V): CB 31.654 31.654 31.823 -0.170 RESID 23 (V): H 8.860 8.860 8.499 0.361 RESID 24 (D): N 118.929 118.929 120.151 -1.222 RESID 24 (D): HA 4.324 4.324 4.436 -0.112 RESID 24 (D): C 178.139 178.139 178.305 -0.166 RESID 24 (D): CA 57.508 57.508 57.480 0.028 RESID 24 (D): CB 40.618 40.618 40.562 0.056 RESID 24 (D): H 8.798 8.798 8.633 0.165 RESID 25 (S): N 113.808 113.808 115.493 -1.685 RESID 25 (S): HA 4.343 4.343 4.274 0.069 RESID 25 (S): C 177.038 177.038 176.591 0.447 RESID 25 (S): CA 61.002 61.002 61.226 -0.224 RESID 25 (S): CB 62.116 62.116 62.805 -0.689 RESID 25 (S): H 7.522 7.522 8.220 -0.698 RESID 26 (I): N 122.519 122.519 121.827 0.692 RESID 26 (I): HA 3.580 3.580 3.727 -0.147 RESID 26 (I): C 176.635 176.635 177.939 -1.304 RESID 26 (I): CA 65.165 65.165 64.426 0.739 RESID 26 (I): CB 37.504 37.504 37.156 0.348 RESID 26 (I): H 7.360 7.360 7.549 -0.189 RESID 27 (M): N 118.314 118.314 119.301 -0.987 RESID 27 (M): HA 3.923 3.923 4.192 -0.269 RESID 27 (M): C 179.299 179.299 178.366 0.933 RESID 27 (M): CA 58.969 58.969 58.971 -0.002 RESID 27 (M): CB 31.962 31.962 32.135 -0.173 RESID 27 (M): H 8.071 8.071 7.620 0.451 RESID 28 (T): N 115.656 115.656 113.293 2.363 RESID 28 (T): HA 3.909 3.909 4.182 -0.273 RESID 28 (T): C 176.593 176.593 176.433 0.160 RESID 28 (T): CA 66.572 66.572 65.321 1.251 RESID 28 (T): CB 68.691 68.691 68.767 -0.076 RESID 28 (T): H 8.495 8.495 7.646 0.849 RESID 29 (A): N 122.758 122.758 123.120 -0.362 RESID 29 (A): HA 4.206 4.206 4.355 -0.149 RESID 29 (A): C 178.294 178.294 178.022 0.272 RESID 29 (A): CA 54.413 54.413 54.448 -0.035 RESID 29 (A): CB 19.139 19.139 19.082 0.056 RESID 29 (A): H 7.502 7.502 8.363 -0.861 RESID 30 (L): N 111.753 111.753 118.099 -6.346 RESID 30 (L): HA 4.626 4.626 4.563 0.063 RESID 30 (L): C 177.647 177.647 178.791 -1.144 RESID 30 (L): CA 55.298 55.298 54.910 0.389 RESID 30 (L): CB 43.136 43.136 42.040 1.096 RESID 30 (L): H 7.632 7.632 7.652 -0.020 RESID 31 (S): N 117.879 117.879 118.095 -0.216 RESID 31 (S): HA 4.593 4.593 4.555 0.038 RESID 31 (S): CA 62.769 62.769 62.623 0.146 RESID 31 (S): CB 63.014 63.014 61.561 1.453 RESID 31 (S): H 7.959 7.959 7.722 0.237 RESID 32 (P): HA 4.167 4.167 4.439 -0.272 RESID 32 (P): C 176.529 176.529 176.291 0.238 RESID 32 (P): CA 64.668 64.668 64.326 0.342 RESID 32 (P): CB 30.522 30.522 31.523 -1.001 RESID 33 (Y): N 113.088 113.088 117.290 -4.202 RESID 33 (Y): HA 4.619 4.619 4.612 0.007 RESID 33 (Y): C 174.870 174.870 175.306 -0.436 RESID 33 (Y): CA 56.724 56.724 58.515 -1.791 RESID 33 (Y): CB 40.679 40.679 39.556 1.123 RESID 33 (Y): H 7.763 7.763 7.317 0.446 RESID 34 (A): N 120.153 120.153 117.873 2.280 RESID 34 (A): HA 4.475 4.475 4.502 -0.027 RESID 34 (A): C 174.951 174.951 174.486 0.465 RESID 34 (A): CA 51.497 51.497 52.006 -0.509 RESID 34 (A): CB 22.465 22.465 20.095 2.370 RESID 34 (A): H 7.893 7.893 7.939 -0.046 RESID 35 (S): N 116.020 116.020 115.111 0.909 RESID 35 (S): HA 4.552 4.552 4.880 -0.328 RESID 35 (S): C 173.636 173.636 174.509 -0.873 RESID 35 (S): CA 57.074 57.074 57.366 -0.292 RESID 35 (S): CB 62.425 62.425 63.537 -1.112 RESID 35 (S): H 8.524 8.524 8.555 -0.031 RESID 36 (L): N 126.128 126.128 124.113 2.015 RESID 36 (L): HA 4.612 4.612 4.853 -0.241 RESID 36 (L): C 174.412 174.412 175.887 -1.475 RESID 36 (L): CA 53.671 53.671 53.263 0.409 RESID 36 (L): CB 44.941 44.941 43.488 1.453 RESID 36 (L): H 8.087 8.087 8.261 -0.174 RESID 37 (A): N 122.973 122.973 121.492 1.481 RESID 37 (A): HA 4.713 4.713 4.739 -0.026 RESID 37 (A): C 178.657 178.657 177.749 0.908 RESID 37 (A): CA 50.220 50.220 51.148 -0.928 RESID 37 (A): CB 21.462 21.462 21.316 0.146 RESID 37 (A): H 8.295 8.295 8.337 -0.042 RESID 38 (V): N 120.371 120.371 123.544 -3.173 RESID 38 (V): HA 3.790 3.790 3.554 0.236 RESID 38 (V): CA 66.004 66.004 65.980 0.024 RESID 38 (V): CB 31.690 31.690 32.060 -0.370 RESID 38 (V): H 8.650 8.650 8.872 -0.222 RESID 39 (N): N 114.240 114.240 114.731 -0.491 RESID 39 (N): HA 4.614 4.614 4.611 0.003 RESID 39 (N): C 175.715 175.715 175.197 0.518 RESID 39 (N): CA 54.439 54.439 54.381 0.058 RESID 39 (N): CB 37.464 37.464 37.885 -0.421 RESID 39 (N): H 8.091 8.091 8.488 -0.397 RESID 40 (N): N 116.388 116.388 118.220 -1.832 RESID 40 (N): HA 4.864 4.864 4.998 -0.134 RESID 40 (N): C 173.459 173.459 173.089 0.370 RESID 40 (N): CA 54.519 54.519 52.520 2.000 RESID 40 (N): CB 40.087 40.087 40.827 -0.739 RESID 40 (N): H 8.132 8.132 8.420 -0.288 RESID 41 (I): N 119.763 119.763 114.334 5.429 RESID 41 (I): HA 4.869 4.869 4.677 0.192 RESID 41 (I): C 174.445 174.445 174.403 0.042 RESID 41 (I): CA 60.182 60.182 59.908 0.274 RESID 41 (I): CB 39.408 39.408 40.558 -1.150 RESID 41 (I): H 7.685 7.685 7.315 0.370 RESID 42 (R): N 126.605 126.605 127.123 -0.518 RESID 42 (R): HA 4.734 4.734 4.698 0.036 RESID 42 (R): C 174.592 174.592 174.537 0.055 RESID 42 (R): CA 54.692 54.692 55.078 -0.386 RESID 42 (R): CB 32.280 32.280 33.231 -0.951 RESID 42 (R): H 9.212 9.212 8.225 0.987 RESID 43 (L): N 127.710 127.710 127.235 0.475 RESID 43 (L): HA 4.319 4.319 4.701 -0.382 RESID 43 (L): C 175.289 175.289 176.504 -1.215 RESID 43 (L): CA 54.011 54.011 54.301 -0.290 RESID 43 (L): CB 43.209 43.209 43.033 0.176 RESID 43 (L): H 8.903 8.903 8.647 0.256 RESID 44 (I): N 124.488 124.488 129.476 -4.988 RESID 44 (I): HA 4.099 4.099 4.081 0.018 RESID 44 (I): C 176.243 176.243 174.796 1.447 RESID 44 (I): CA 59.798 59.798 62.408 -2.610 RESID 44 (I): CB 35.484 35.484 39.276 -3.792 RESID 44 (I): H 6.868 6.868 8.728 -1.860 RESID 45 (K): N 129.531 129.531 127.417 2.114 RESID 45 (K): HA 4.709 4.709 4.493 0.216 RESID 45 (K): C 176.145 176.145 174.962 1.183 RESID 45 (K): CA 54.578 54.578 55.095 -0.517 RESID 45 (K): CB 35.087 35.087 34.875 0.212 RESID 45 (K): H 9.033 9.033 8.183 0.850 RESID 46 (D): N 123.192 123.192 122.023 1.169 RESID 46 (D): HA 4.526 4.526 4.772 -0.246 RESID 46 (D): C 177.108 177.108 175.836 1.272 RESID 46 (D): CA 53.859 53.859 52.621 1.238 RESID 46 (D): CB 42.891 42.891 43.516 -0.625 RESID 46 (D): H 8.645 8.645 7.845 0.800 RESID 47 (K): N 126.940 126.940 122.556 4.384 RESID 47 (K): HA 3.983 3.983 4.280 -0.297 RESID 47 (K): C 177.408 177.408 177.004 0.404 RESID 47 (K): CA 58.805 58.805 57.946 0.859 RESID 47 (K): CB 32.396 32.396 32.762 -0.366 RESID 47 (K): H 8.915 8.915 8.500 0.415 RESID 48 (Q): N 116.852 116.852 118.861 -2.009 RESID 48 (Q): HA 4.316 4.316 4.159 0.157 RESID 48 (Q): C 177.822 177.822 177.016 0.806 RESID 48 (Q): CA 57.946 57.946 58.553 -0.607 RESID 48 (Q): CB 29.352 29.352 29.481 -0.129 RESID 48 (Q): H 8.615 8.615 7.919 0.696 RESID 49 (T): N 108.192 108.192 110.158 -1.966 RESID 49 (T): HA 4.337 4.337 4.495 -0.158 RESID 49 (T): C 175.848 175.848 173.811 2.037 RESID 49 (T): CA 61.996 61.996 61.167 0.829 RESID 49 (T): CB 70.662 70.662 69.304 1.358 RESID 49 (T): H 8.148 8.148 8.352 -0.204 RESID 50 (Q): N 114.467 114.467 115.039 -0.572 RESID 50 (Q): HA 3.898 3.898 4.144 -0.246 RESID 50 (Q): C 174.618 174.618 174.714 -0.096 RESID 50 (Q): CA 57.397 57.397 57.100 0.297 RESID 50 (Q): CB 26.124 26.124 26.409 -0.285 RESID 50 (Q): H 8.256 8.256 8.427 -0.171 RESID 51 (Q): N 116.721 116.721 115.938 0.783 RESID 51 (Q): HA 4.519 4.519 4.438 0.081 RESID 51 (Q): C 175.799 175.799 174.644 1.155 RESID 51 (Q): CA 54.428 54.428 53.783 0.645 RESID 51 (Q): CB 30.296 30.296 32.527 -2.231 RESID 51 (Q): H 7.769 7.769 7.351 0.418 RESID 52 (N): N 119.547 119.547 118.153 1.394 RESID 52 (N): HA 4.708 4.708 4.572 0.136 RESID 52 (N): C 176.894 176.894 175.727 1.167 RESID 52 (N): CA 53.998 53.998 53.962 0.036 RESID 52 (N): CB 37.331 37.331 38.968 -1.637 RESID 52 (N): H 8.830 8.830 8.740 0.090 RESID 53 (R): N 121.726 121.726 123.734 -2.008 RESID 53 (R): HA 4.203 4.203 4.379 -0.176 RESID 53 (R): C 176.564 176.564 176.656 -0.092 RESID 53 (R): CA 57.098 57.098 56.531 0.567 RESID 53 (R): CB 30.886 30.886 29.491 1.395 RESID 53 (R): H 8.420 8.420 8.895 -0.475 RESID 54 (G): N 104.268 104.268 106.677 -2.409 RESID 54 (G): C 172.016 172.016 172.889 -0.873 RESID 54 (G): CA 44.902 44.902 44.769 0.133 RESID 54 (G): H 8.700 8.700 8.574 0.126 RESID 55 (F): N 114.641 114.641 116.635 -1.994 RESID 55 (F): HA 5.969 5.969 4.979 0.990 RESID 55 (F): C 174.358 174.358 173.546 0.812 RESID 55 (F): CA 53.939 53.939 56.536 -2.597 RESID 55 (F): CB 42.087 42.087 42.862 -0.775 RESID 55 (F): H 6.721 6.721 7.500 -0.779 RESID 56 (A): N 122.120 122.120 121.879 0.241 RESID 56 (A): HA 5.095 5.095 4.780 0.315 RESID 56 (A): C 174.558 174.558 174.501 0.057 RESID 56 (A): CA 49.927 49.927 51.679 -1.752 RESID 56 (A): CB 22.945 22.945 22.549 0.396 RESID 56 (A): H 8.979 8.979 8.243 0.736 RESID 57 (F): N 118.763 118.763 121.015 -2.252 RESID 57 (F): HA 5.511 5.511 4.773 0.738 RESID 57 (F): C 175.516 175.516 174.561 0.955 RESID 57 (F): CA 56.253 56.253 57.921 -1.668 RESID 57 (F): CB 41.611 41.611 42.624 -1.013 RESID 57 (F): H 8.778 8.778 8.071 0.707 RESID 58 (V): N 123.023 123.023 121.821 1.202 RESID 58 (V): HA 4.781 4.781 4.505 0.276 RESID 58 (V): C 173.444 173.444 173.505 -0.061 RESID 58 (V): CA 61.179 61.179 61.236 -0.057 RESID 58 (V): CB 33.526 33.526 34.183 -0.657 RESID 58 (V): H 9.312 9.312 8.436 0.876 RESID 59 (Q): N 129.498 129.498 124.589 4.909 RESID 59 (Q): HA 4.888 4.888 4.773 0.115 RESID 59 (Q): C 174.677 174.677 173.940 0.737 RESID 59 (Q): CA 55.204 55.204 54.336 0.868 RESID 59 (Q): CB 30.326 30.326 32.438 -2.112 RESID 59 (Q): H 8.907 8.907 8.242 0.665 RESID 60 (L): N 127.718 127.718 122.958 4.760 RESID 60 (L): HA 4.862 4.862 4.731 0.131 RESID 60 (L): C 177.248 177.248 177.632 -0.384 RESID 60 (L): CA 53.243 53.243 52.786 0.457 RESID 60 (L): CB 41.995 41.995 44.505 -2.510 RESID 60 (L): H 8.774 8.774 7.868 0.906 RESID 61 (S): N 112.701 112.701 115.633 -2.932 RESID 61 (S): HA 4.192 4.192 4.253 -0.061 RESID 61 (S): C 173.839 173.839 174.551 -0.712 RESID 61 (S): CA 60.890 60.890 60.164 0.726 RESID 61 (S): CB 63.642 63.642 63.708 -0.066 RESID 61 (S): H 8.792 8.792 8.740 0.052 RESID 62 (S): N 110.256 110.256 116.623 -6.367 RESID 62 (S): HA 4.770 4.770 4.701 0.069 RESID 62 (S): C 174.043 174.043 173.752 0.291 RESID 62 (S): CA 56.839 56.839 57.041 -0.202 RESID 62 (S): CB 66.356 66.356 65.545 0.811 RESID 62 (S): H 7.550 7.550 7.544 0.006 RESID 63 (A): N 125.064 125.064 123.783 1.281 RESID 63 (A): HA 4.384 4.384 4.297 0.087 RESID 63 (A): C 180.168 180.168 179.639 0.529 RESID 63 (A): CA 54.544 54.544 54.529 0.015 RESID 63 (A): CB 18.284 18.284 18.731 -0.447 RESID 63 (A): H 9.151 9.151 8.439 0.712 RESID 64 (M): N 119.416 119.416 117.855 1.561 RESID 64 (M): HA 4.270 4.270 4.192 0.078 RESID 64 (M): C 178.312 178.312 176.887 1.425 RESID 64 (M): CA 58.653 58.653 58.727 -0.074 RESID 64 (M): CB 32.010 32.010 31.462 0.548 RESID 64 (M): H 8.423 8.423 8.329 0.095 RESID 65 (D): N 120.309 120.309 119.627 0.682 RESID 65 (D): HA 4.415 4.415 4.402 0.013 RESID 65 (D): C 179.109 179.109 177.879 1.230 RESID 65 (D): CA 57.239 57.239 57.596 -0.357 RESID 65 (D): CB 40.947 40.947 39.973 0.974 RESID 65 (D): H 7.984 7.984 8.689 -0.705 RESID 66 (A): N 122.883 122.883 121.703 1.180 RESID 66 (A): HA 4.027 4.027 4.146 -0.119 RESID 66 (A): C 178.172 178.172 179.605 -1.433 RESID 66 (A): CA 55.789 55.789 55.367 0.422 RESID 66 (A): CB 18.267 18.267 18.545 -0.278 RESID 66 (A): H 8.023 8.023 7.716 0.307 RESID 67 (S): N 112.975 112.975 114.345 -1.370 RESID 67 (S): HA 4.228 4.228 4.177 0.051 RESID 67 (S): C 177.181 177.181 176.668 0.513 RESID 67 (S): CA 62.615 62.615 61.625 0.990 RESID 67 (S): CB 62.644 62.644 62.761 -0.117 RESID 67 (S): H 8.562 8.562 7.804 0.758 RESID 68 (Q): N 120.520 120.520 122.933 -2.413 RESID 68 (Q): HA 4.093 4.093 4.063 0.030 RESID 68 (Q): C 178.197 178.197 178.423 -0.226 RESID 68 (Q): CA 58.937 58.937 59.027 -0.090 RESID 68 (Q): CB 28.564 28.564 28.726 -0.162 RESID 68 (Q): H 8.175 8.175 8.304 -0.129 RESID 69 (L): N 119.631 119.631 120.382 -0.751 RESID 69 (L): HA 4.194 4.194 4.091 0.103 RESID 69 (L): C 177.898 177.898 179.284 -1.386 RESID 69 (L): CA 57.533 57.533 57.459 0.074 RESID 69 (L): CB 40.602 40.602 41.929 -1.327 RESID 69 (L): H 7.924 7.924 8.082 -0.158 RESID 70 (L): N 119.649 119.649 119.638 0.011 RESID 70 (L): HA 3.562 3.562 3.887 -0.325 RESID 70 (L): C 177.977 177.977 178.649 -0.672 RESID 70 (L): CA 59.204 59.204 57.480 1.724 RESID 70 (L): CB 41.189 41.189 41.723 -0.534 RESID 70 (L): H 8.405 8.405 7.655 0.750 RESID 71 (Q): N 116.221 116.221 119.080 -2.859 RESID 71 (Q): HA 3.938 3.938 4.150 -0.212 RESID 71 (Q): C 179.411 179.411 178.581 0.830 RESID 71 (Q): CA 59.029 59.029 58.431 0.598 RESID 71 (Q): CB 28.425 28.425 28.950 -0.525 RESID 71 (Q): H 7.768 7.768 8.436 -0.668 RESID 72 (I): N 120.460 120.460 120.099 0.361 RESID 72 (I): HA 3.605 3.605 3.821 -0.216 RESID 72 (I): C 179.379 179.379 177.496 1.883 RESID 72 (I): CA 64.659 64.659 64.791 -0.132 RESID 72 (I): CB 38.253 38.253 38.404 -0.151 RESID 72 (I): H 7.813 7.813 8.646 -0.833 RESID 73 (L): N 117.930 117.930 119.051 -1.121 RESID 73 (L): HA 3.796 3.796 4.231 -0.435 RESID 73 (L): C 179.986 179.986 178.314 1.672 RESID 73 (L): CA 57.497 57.497 57.393 0.104 RESID 73 (L): CB 41.805 41.805 42.238 -0.433 RESID 73 (L): H 8.559 8.559 7.553 1.006 RESID 74 (Q): N 115.826 115.826 115.805 0.021 RESID 74 (Q): HA 4.078 4.078 4.182 -0.104 RESID 74 (Q): C 177.298 177.298 176.604 0.694 RESID 74 (Q): CA 58.250 58.250 57.355 0.895 RESID 74 (Q): CB 28.302 28.302 29.024 -0.722 RESID 74 (Q): H 8.532 8.532 7.584 0.948 RESID 75 (S): N 113.277 113.277 113.943 -0.666 RESID 75 (S): HA 4.507 4.507 4.248 0.259 RESID 75 (S): C 173.692 173.692 175.060 -1.368 RESID 75 (S): CA 58.407 58.407 59.050 -0.643 RESID 75 (S): CB 64.275 64.275 63.478 0.797 RESID 75 (S): H 7.440 7.440 7.549 -0.109 RESID 76 (L): N 123.030 123.030 122.596 0.434 RESID 76 (L): HA 3.987 3.987 4.306 -0.319 RESID 76 (L): C 176.401 176.401 177.547 -1.146 RESID 76 (L): CA 56.010 56.010 54.931 1.079 RESID 76 (L): CB 42.701 42.701 42.660 0.041 RESID 76 (L): H 6.786 6.786 7.262 -0.476 RESID 77 (H): N 120.900 120.900 121.075 -0.175 RESID 77 (H): HA 4.493 4.493 4.446 0.047 RESID 77 (H): CA 53.740 53.740 58.633 -4.893 RESID 77 (H): CB 31.580 31.580 29.057 2.523 RESID 77 (H): H 8.357 8.357 8.601 -0.244 RESID 78 (P): HA 4.627 4.627 4.663 -0.036 RESID 78 (P): CA 62.448 62.448 61.696 0.752 RESID 78 (P): CB 32.844 32.844 31.378 1.466 RESID 79 (P): HA 4.231 4.231 4.169 0.062 RESID 79 (P): C 175.799 175.799 176.578 -0.779 RESID 79 (P): CA 62.624 62.624 62.847 -0.223 RESID 79 (P): CB 32.593 32.593 32.554 0.039 RESID 80 (L): N 121.651 121.651 122.225 -0.574 RESID 80 (L): HA 3.971 3.971 4.288 -0.317 RESID 80 (L): C 174.875 174.875 175.672 -0.797 RESID 80 (L): CA 56.171 56.171 54.918 1.253 RESID 80 (L): CB 42.675 42.675 42.332 0.343 RESID 80 (L): H 8.384 8.384 8.244 0.140 RESID 81 (K): N 126.172 126.172 128.170 -1.998 RESID 81 (K): HA 5.450 5.450 4.599 0.851 RESID 81 (K): C 176.310 176.310 175.257 1.053 RESID 81 (K): CA 54.328 54.328 54.714 -0.386 RESID 81 (K): CB 36.323 36.323 33.475 2.848 RESID 81 (K): H 8.042 8.042 8.380 -0.338 RESID 82 (I): N 119.954 119.954 126.435 -6.481 RESID 82 (I): HA 4.147 4.147 4.256 -0.109 RESID 82 (I): C 176.640 176.640 175.035 1.605 RESID 82 (I): CA 60.991 60.991 60.023 0.968 RESID 82 (I): CB 40.795 40.795 41.288 -0.493 RESID 82 (I): H 8.228 8.228 8.040 0.188 RESID 83 (D): N 130.602 130.602 128.102 2.500 RESID 83 (D): HA 4.362 4.362 4.309 0.053 RESID 83 (D): C 175.085 175.085 176.802 -1.717 RESID 83 (D): CA 55.748 55.748 56.802 -1.054 RESID 83 (D): CB 39.586 39.586 40.840 -1.254 RESID 83 (D): H 9.722 9.722 8.913 0.809 RESID 84 (G): N 101.547 101.547 110.173 -8.626 RESID 84 (G): C 173.949 173.949 172.742 1.207 RESID 84 (G): CA 45.247 45.247 44.972 0.275 RESID 84 (G): H 8.599 8.599 8.528 0.071 RESID 85 (K): N 120.846 120.846 117.524 3.322 RESID 85 (K): HA 4.560 4.560 4.511 0.049 RESID 85 (K): C 175.798 175.798 173.945 1.853 RESID 85 (K): CA 52.898 52.898 55.255 -2.357 RESID 85 (K): CB 32.937 32.937 33.794 -0.857 RESID 85 (K): H 7.578 7.578 8.125 -0.547 RESID 86 (T): N 119.548 119.548 114.704 4.844 RESID 86 (T): HA 4.395 4.395 4.197 0.198 RESID 86 (T): C 174.696 174.696 174.232 0.464 RESID 86 (T): CA 63.603 63.603 62.790 0.813 RESID 86 (T): CB 68.329 68.329 69.328 -0.999 RESID 86 (T): H 8.758 8.758 8.245 0.513 RESID 87 (I): N 132.086 132.086 127.422 4.664 RESID 87 (I): HA 4.528 4.528 4.200 0.328 RESID 87 (I): C 176.269 176.269 174.163 2.106 RESID 87 (I): CA 57.599 57.599 59.397 -1.798 RESID 87 (I): CB 37.170 37.170 40.797 -3.627 RESID 87 (I): H 8.407 8.407 9.021 -0.614 RESID 88 (G): N 114.226 114.226 112.428 1.798 RESID 88 (G): C 172.666 172.666 172.462 0.204 RESID 88 (G): CA 44.208 44.208 43.796 0.412 RESID 88 (G): H 8.022 8.022 7.997 0.025 RESID 89 (V): N 119.262 119.262 119.406 -0.144 RESID 89 (V): HA 5.252 5.252 4.485 0.767 RESID 89 (V): C 174.219 174.219 174.619 -0.400 RESID 89 (V): CA 59.917 59.917 60.812 -0.895 RESID 89 (V): CB 34.792 34.792 35.279 -0.486 RESID 89 (V): H 8.459 8.459 8.351 0.108 RESID 90 (D): N 123.464 123.464 124.231 -0.767 RESID 90 (D): HA 4.676 4.676 4.796 -0.120 RESID 90 (D): C 175.613 175.613 174.955 0.658 RESID 90 (D): CA 52.689 52.689 53.002 -0.313 RESID 90 (D): CB 44.565 44.565 43.369 1.196 RESID 90 (D): H 8.387 8.387 8.151 0.236 RESID 91 (F): N 119.869 119.869 118.543 1.326 RESID 91 (F): HA 4.766 4.766 4.739 0.027 RESID 91 (F): C 176.387 176.387 175.894 0.493 RESID 91 (F): CA 59.637 59.637 57.518 2.119 RESID 91 (F): CB 40.614 40.614 40.422 0.192 RESID 91 (F): H 9.207 9.207 8.506 0.701 RESID 92 (A): N 123.936 123.936 123.410 0.526 RESID 92 (A): HA 4.325 4.325 4.251 0.074 RESID 92 (A): C 176.430 176.430 176.844 -0.414 RESID 92 (A): CA 52.064 52.064 53.115 -1.051 RESID 92 (A): CB 19.567 19.567 17.969 1.598 RESID 92 (A): H 8.413 8.413 8.715 -0.302 RESID 93 (K): N 121.004 121.004 125.576 -4.572 RESID 93 (K): HA 4.328 4.328 4.576 -0.248 RESID 93 (K): C 176.363 176.363 176.045 0.318 RESID 93 (K): CA 56.167 56.167 55.298 0.869 RESID 93 (K): CB 33.446 33.446 33.512 -0.066 RESID 93 (K): H 8.467 8.467 8.543 -0.076 RESID 94 (S): N 117.296 117.296 114.810 2.486 RESID 94 (S): HA 4.324 4.324 4.743 -0.419 RESID 94 (S): C 173.081 173.081 174.416 -1.335 RESID 94 (S): CA 58.115 58.115 58.163 -0.048 RESID 94 (S): CB 63.948 63.948 62.841 1.107 RESID 94 (S): H 8.294 8.294 8.430 -0.136 N HA C CA CB H RESID 10 (D): -1.429 -0.309 0.072 -1.022 -0.968 -0.627 RESID 11 (T): 0.292 0.815 1.151 -0.229 -0.110 0.072 RESID 12 (I): 2.723 0.322 0.267 -0.090 0.493 0.732 RESID 13 (I): 2.763 0.786 -0.938 -0.176 0.171 1.443 RESID 14 (L): 0.201 0.500 0.367 -1.119 -0.011 0.615 RESID 15 (R): -0.809 0.382 0.509 -0.342 -0.073 1.215 RESID 16 (N): -4.937 0.091 0.716 0.487 0.329 0.000 RESID 17 (I): -3.041 -0.343 0.941 -0.046 0.235 0.801 RESID 18 (A): -0.023 -0.067 ----- -0.178 -0.768 0.632 RESID 19 (P): ----- -0.046 0.787 1.377 0.594 ----- RESID 20 (H): -6.239 0.107 1.238 0.130 1.038 -0.216 RESID 21 (T): 2.727 -0.226 0.851 1.300 -0.139 -0.568 RESID 22 (V): -1.439 0.352 2.082 -1.077 -0.183 0.329 RESID 23 (V): 2.502 -0.388 0.531 2.059 -0.170 0.361 RESID 24 (D): -1.222 -0.112 -0.166 0.028 0.056 0.165 RESID 25 (S): -1.685 0.069 0.447 -0.224 -0.689 -0.698 RESID 26 (I): 0.692 -0.147 -1.304 0.739 0.348 -0.189 RESID 27 (M): -0.987 -0.269 0.933 -0.002 -0.173 0.451 RESID 28 (T): 2.363 -0.273 0.160 1.251 -0.076 0.849 RESID 29 (A): -0.362 -0.149 0.272 -0.035 0.056 -0.861 RESID 30 (L): -6.346 0.063 -1.144 0.389 1.096 -0.020 RESID 31 (S): -0.216 0.038 ----- 0.146 1.453 0.237 RESID 32 (P): ----- -0.272 0.238 0.342 -1.001 ----- RESID 33 (Y): -4.202 0.007 -0.436 -1.791 1.123 0.446 RESID 34 (A): 2.280 -0.027 0.465 -0.509 2.370 -0.046 RESID 35 (S): 0.909 -0.328 -0.873 -0.292 -1.112 -0.031 RESID 36 (L): 2.015 -0.241 -1.475 0.409 1.453 -0.174 RESID 37 (A): 1.481 -0.026 0.908 -0.928 0.146 -0.042 RESID 38 (V): -3.173 0.236 ----- 0.024 -0.370 -0.222 RESID 39 (N): -0.491 0.003 0.518 0.058 -0.421 -0.397 RESID 40 (N): -1.832 -0.134 0.370 2.000 -0.739 -0.288 RESID 41 (I): 5.429 0.192 0.042 0.274 -1.150 0.370 RESID 42 (R): -0.518 0.036 0.055 -0.386 -0.951 0.987 RESID 43 (L): 0.475 -0.382 -1.215 -0.290 0.176 0.256 RESID 44 (I): -4.988 0.018 1.447 -2.610 -3.792 -1.860 RESID 45 (K): 2.114 0.216 1.183 -0.517 0.212 0.850 RESID 46 (D): 1.169 -0.246 1.272 1.238 -0.625 0.800 RESID 47 (K): 4.384 -0.297 0.404 0.859 -0.366 0.415 RESID 48 (Q): -2.009 0.157 0.806 -0.607 -0.129 0.696 RESID 49 (T): -1.966 -0.158 2.037 0.829 1.358 -0.204 RESID 50 (Q): -0.572 -0.246 -0.096 0.297 -0.285 -0.171 RESID 51 (Q): 0.783 0.081 1.155 0.645 -2.231 0.418 RESID 52 (N): 1.394 0.136 1.167 0.036 -1.637 0.090 RESID 53 (R): -2.008 -0.176 -0.092 0.567 1.395 -0.475 RESID 54 (G): -2.409 ----- -0.873 0.133 ----- 0.126 RESID 55 (F): -1.994 0.990 0.812 -2.597 -0.775 -0.779 RESID 56 (A): 0.241 0.315 0.057 -1.752 0.396 0.736 RESID 57 (F): -2.252 0.738 0.955 -1.668 -1.013 0.707 RESID 58 (V): 1.202 0.276 -0.061 -0.057 -0.657 0.876 RESID 59 (Q): 4.909 0.115 0.737 0.868 -2.112 0.665 RESID 60 (L): 4.760 0.131 -0.384 0.457 -2.510 0.906 RESID 61 (S): -2.932 -0.061 -0.712 0.726 -0.066 0.052 RESID 62 (S): -6.367 0.069 0.291 -0.202 0.811 0.006 RESID 63 (A): 1.281 0.087 0.529 0.015 -0.447 0.712 RESID 64 (M): 1.561 0.078 1.425 -0.074 0.548 0.095 RESID 65 (D): 0.682 0.013 1.230 -0.357 0.974 -0.705 RESID 66 (A): 1.180 -0.119 -1.433 0.422 -0.278 0.307 RESID 67 (S): -1.370 0.051 0.513 0.990 -0.117 0.758 RESID 68 (Q): -2.413 0.030 -0.226 -0.090 -0.162 -0.129 RESID 69 (L): -0.751 0.103 -1.386 0.074 -1.327 -0.158 RESID 70 (L): 0.011 -0.325 -0.672 1.724 -0.534 0.750 RESID 71 (Q): -2.859 -0.212 0.830 0.598 -0.525 -0.668 RESID 72 (I): 0.361 -0.216 1.883 -0.132 -0.151 -0.833 RESID 73 (L): -1.121 -0.435 1.672 0.104 -0.433 1.006 RESID 74 (Q): 0.021 -0.104 0.694 0.895 -0.722 0.948 RESID 75 (S): -0.666 0.259 -1.368 -0.643 0.797 -0.109 RESID 76 (L): 0.434 -0.319 -1.146 1.079 0.041 -0.476 RESID 77 (H): -0.175 0.047 ----- -4.893 2.523 -0.244 RESID 78 (P): ----- -0.036 ----- 0.752 1.466 ----- RESID 79 (P): ----- 0.062 -0.779 -0.223 0.039 ----- RESID 80 (L): -0.574 -0.317 -0.797 1.253 0.343 0.140 RESID 81 (K): -1.998 0.851 1.053 -0.386 2.848 -0.338 RESID 82 (I): -6.481 -0.109 1.605 0.968 -0.493 0.188 RESID 83 (D): 2.500 0.053 -1.717 -1.054 -1.254 0.809 RESID 84 (G): -8.626 ----- 1.207 0.275 ----- 0.071 RESID 85 (K): 3.322 0.049 1.853 -2.357 -0.857 -0.547 RESID 86 (T): 4.844 0.198 0.464 0.813 -0.999 0.513 RESID 87 (I): 4.664 0.328 2.106 -1.798 -3.627 -0.614 RESID 88 (G): 1.798 ----- 0.204 0.412 ----- 0.025 RESID 89 (V): -0.144 0.767 -0.400 -0.895 -0.486 0.108 RESID 90 (D): -0.767 -0.120 0.658 -0.313 1.196 0.236 RESID 91 (F): 1.326 0.027 0.493 2.119 0.192 0.701 RESID 92 (A): 0.526 0.074 -0.414 -1.051 1.598 -0.302 RESID 93 (K): -4.572 -0.248 0.318 0.869 -0.066 -0.076 RESID 94 (S): 2.486 -0.419 -1.335 -0.048 1.107 -0.136 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 82 Average Difference: 0.269 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 89 Average Difference: -0.039 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 81 Average Difference: -0.295 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 86 Average Difference: 0.023 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 83 Average Difference: 0.134 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 82 Average Difference: -0.149 +/- 0.577 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 9 (M): N 121.271 121.271 120.930 0.341 RESID 9 (M): HA 4.547 4.547 4.580 -0.033 RESID 9 (M): C 174.609 174.609 175.372 -0.763 RESID 9 (M): CA 55.517 55.517 56.162 -0.645 RESID 9 (M): CB 31.700 31.700 33.483 -1.783 RESID 9 (M): H 8.419 8.419 8.529 -0.110 RESID 10 (D): N 117.304 117.304 116.804 0.500 RESID 10 (D): HA 4.451 4.451 4.762 -0.311 RESID 10 (D): C 174.682 174.682 174.784 -0.102 RESID 10 (D): CA 53.247 53.247 54.068 -0.821 RESID 10 (D): CB 40.774 40.774 41.398 -0.624 RESID 10 (D): H 7.942 7.942 8.652 -0.710 RESID 11 (T): N 114.819 114.819 113.707 1.112 RESID 11 (T): HA 5.468 5.468 4.662 0.806 RESID 11 (T): C 173.587 173.587 172.570 1.017 RESID 11 (T): CA 61.643 61.643 61.615 0.028 RESID 11 (T): CB 71.689 71.689 71.566 0.123 RESID 11 (T): H 7.761 7.761 7.694 0.067 RESID 12 (I): N 123.626 123.626 119.955 3.671 RESID 12 (I): HA 4.938 4.938 4.768 0.170 RESID 12 (I): C 173.746 173.746 173.890 -0.144 RESID 12 (I): CA 59.086 59.086 59.106 -0.020 RESID 12 (I): CB 41.001 41.001 41.717 -0.716 RESID 12 (I): H 9.118 9.118 9.074 0.044 RESID 13 (I): N 123.263 123.263 120.133 3.130 RESID 13 (I): HA 5.166 5.166 4.567 0.599 RESID 13 (I): C 172.943 172.943 173.669 -0.726 RESID 13 (I): CA 58.488 58.488 59.348 -0.860 RESID 13 (I): CB 41.991 41.991 41.897 0.094 RESID 13 (I): H 9.259 9.259 8.314 0.945 RESID 14 (L): N 125.686 125.686 126.609 -0.923 RESID 14 (L): HA 5.174 5.174 4.654 0.520 RESID 14 (L): C 175.794 175.794 175.510 0.284 RESID 14 (L): CA 52.268 52.268 53.570 -1.302 RESID 14 (L): CB 43.162 43.162 42.722 0.440 RESID 14 (L): H 8.827 8.827 8.465 0.362 RESID 15 (R): N 120.289 120.289 121.612 -1.323 RESID 15 (R): HA 5.032 5.032 4.552 0.480 RESID 15 (R): C 175.757 175.757 175.263 0.494 RESID 15 (R): CA 54.728 54.728 54.941 -0.213 RESID 15 (R): CB 33.973 33.973 34.099 -0.126 RESID 15 (R): H 9.098 9.098 7.819 1.279 RESID 16 (N): N 115.598 115.598 120.480 -4.882 RESID 16 (N): HA 4.328 4.328 4.205 0.123 RESID 16 (N): C 174.269 174.269 173.686 0.583 RESID 16 (N): CA 54.080 54.080 53.688 0.393 RESID 16 (N): CB 38.181 38.181 37.690 0.491 RESID 16 (N): H 8.272 8.272 8.456 -0.184 RESID 17 (I): N 116.192 116.192 117.007 -0.815 RESID 17 (I): HA 3.771 3.771 4.202 -0.431 RESID 17 (I): C 176.869 176.869 175.451 1.418 RESID 17 (I): CA 59.405 59.405 58.715 0.690 RESID 17 (I): CB 37.678 37.678 37.803 -0.125 RESID 17 (I): H 7.647 7.647 6.965 0.682 RESID 18 (A): N 131.511 131.511 127.984 3.527 RESID 18 (A): HA 4.320 4.320 4.647 -0.327 RESID 18 (A): CA 51.027 51.027 50.096 0.931 RESID 18 (A): CB 17.020 17.020 18.297 -1.277 RESID 18 (A): H 9.199 9.199 8.576 0.623 RESID 19 (P): HA 4.342 4.342 4.342 0.000 RESID 19 (P): C 176.909 176.909 176.170 0.739 RESID 19 (P): CA 65.557 65.557 64.175 1.382 RESID 19 (P): CB 32.463 32.463 31.755 0.708 RESID 20 (H): N 109.918 109.918 117.175 -7.257 RESID 20 (H): HA 4.777 4.777 4.660 0.117 RESID 20 (H): C 175.678 175.678 174.103 1.575 RESID 20 (H): CA 55.177 55.177 55.262 -0.085 RESID 20 (H): CB 30.529 30.529 29.992 0.537 RESID 20 (H): H 7.984 7.984 8.116 -0.132 RESID 21 (T): N 121.160 121.160 118.524 2.636 RESID 21 (T): HA 4.070 4.070 4.270 -0.200 RESID 21 (T): C 174.076 174.076 173.190 0.886 RESID 21 (T): CA 64.336 64.336 63.244 1.092 RESID 21 (T): CB 69.361 69.361 69.448 -0.087 RESID 21 (T): H 6.827 6.827 7.390 -0.563 RESID 22 (V): N 119.483 119.483 122.096 -2.613 RESID 22 (V): HA 4.720 4.720 4.414 0.306 RESID 22 (V): C 177.937 177.937 176.548 1.389 RESID 22 (V): CA 58.985 58.985 59.144 -0.159 RESID 22 (V): CB 34.028 34.028 34.633 -0.605 RESID 22 (V): H 8.304 8.304 8.241 0.063 RESID 23 (V): N 122.330 122.330 123.889 -1.559 RESID 23 (V): HA 3.476 3.476 3.574 -0.098 RESID 23 (V): C 177.840 177.840 178.032 -0.192 RESID 23 (V): CA 67.171 67.171 65.966 1.205 RESID 23 (V): CB 31.654 31.654 30.907 0.747 RESID 23 (V): H 8.860 8.860 8.779 0.081 RESID 24 (D): N 118.929 118.929 118.554 0.375 RESID 24 (D): HA 4.324 4.324 4.372 -0.048 RESID 24 (D): C 178.139 178.139 178.903 -0.764 RESID 24 (D): CA 57.508 57.508 57.779 -0.271 RESID 24 (D): CB 40.618 40.618 40.616 0.002 RESID 24 (D): H 8.798 8.798 8.720 0.078 RESID 25 (S): N 113.808 113.808 115.869 -2.061 RESID 25 (S): HA 4.343 4.343 4.258 0.085 RESID 25 (S): C 177.038 177.038 176.987 0.051 RESID 25 (S): CA 61.002 61.002 61.252 -0.250 RESID 25 (S): CB 62.116 62.116 63.397 -1.280 RESID 25 (S): H 7.522 7.522 8.325 -0.803 RESID 26 (I): N 122.519 122.519 123.110 -0.591 RESID 26 (I): HA 3.580 3.580 3.706 -0.126 RESID 26 (I): C 176.635 176.635 177.758 -1.123 RESID 26 (I): CA 65.165 65.165 64.665 0.500 RESID 26 (I): CB 37.504 37.504 37.343 0.161 RESID 26 (I): H 7.360 7.360 8.137 -0.777 RESID 27 (M): N 118.314 118.314 119.118 -0.804 RESID 27 (M): HA 3.923 3.923 4.014 -0.091 RESID 27 (M): C 179.299 179.299 178.840 0.459 RESID 27 (M): CA 58.969 58.969 59.647 -0.678 RESID 27 (M): CB 31.962 31.962 31.967 -0.005 RESID 27 (M): H 8.071 8.071 8.591 -0.520 RESID 28 (T): N 115.656 115.656 113.305 2.351 RESID 28 (T): HA 3.909 3.909 4.135 -0.226 RESID 28 (T): C 176.593 176.593 176.795 -0.202 RESID 28 (T): CA 66.572 66.572 65.726 0.846 RESID 28 (T): CB 68.691 68.691 68.590 0.101 RESID 28 (T): H 8.495 8.495 7.630 0.865 RESID 29 (A): N 122.758 122.758 123.432 -0.674 RESID 29 (A): HA 4.206 4.206 4.327 -0.121 RESID 29 (A): C 178.294 178.294 178.388 -0.094 RESID 29 (A): CA 54.413 54.413 54.605 -0.192 RESID 29 (A): CB 19.139 19.139 18.951 0.188 RESID 29 (A): H 7.502 7.502 7.876 -0.374 RESID 30 (L): N 111.753 111.753 117.664 -5.911 RESID 30 (L): HA 4.626 4.626 4.651 -0.025 RESID 30 (L): C 177.647 177.647 178.698 -1.051 RESID 30 (L): CA 55.298 55.298 54.840 0.458 RESID 30 (L): CB 43.136 43.136 42.099 1.037 RESID 30 (L): H 7.632 7.632 8.464 -0.832 RESID 31 (S): N 117.879 117.879 117.380 0.499 RESID 31 (S): HA 4.593 4.593 4.404 0.189 RESID 31 (S): CA 62.769 62.769 61.871 0.898 RESID 31 (S): CB 63.014 63.014 61.480 1.534 RESID 31 (S): H 7.959 7.959 7.726 0.233 RESID 32 (P): HA 4.167 4.167 4.303 -0.136 RESID 32 (P): C 176.529 176.529 176.814 -0.285 RESID 32 (P): CA 64.668 64.668 64.023 0.645 RESID 32 (P): CB 30.522 30.522 31.597 -1.075 RESID 33 (Y): N 113.088 113.088 117.642 -4.554 RESID 33 (Y): HA 4.619 4.619 4.702 -0.083 RESID 33 (Y): C 174.870 174.870 174.909 -0.039 RESID 33 (Y): CA 56.724 56.724 58.658 -1.934 RESID 33 (Y): CB 40.679 40.679 39.682 0.997 RESID 33 (Y): H 7.763 7.763 7.723 0.040 RESID 34 (A): N 120.153 120.153 119.360 0.793 RESID 34 (A): HA 4.475 4.475 4.504 -0.029 RESID 34 (A): C 174.951 174.951 175.398 -0.447 RESID 34 (A): CA 51.497 51.497 52.030 -0.533 RESID 34 (A): CB 22.465 22.465 20.471 1.994 RESID 34 (A): H 7.893 7.893 8.090 -0.197 RESID 35 (S): N 116.020 116.020 119.708 -3.688 RESID 35 (S): HA 4.552 4.552 4.528 0.024 RESID 35 (S): C 173.636 173.636 174.930 -1.294 RESID 35 (S): CA 57.074 57.074 57.417 -0.343 RESID 35 (S): CB 62.425 62.425 62.032 0.393 RESID 35 (S): H 8.524 8.524 8.547 -0.023 RESID 36 (L): N 126.128 126.128 123.038 3.090 RESID 36 (L): HA 4.612 4.612 4.301 0.311 RESID 36 (L): C 174.412 174.412 176.064 -1.652 RESID 36 (L): CA 53.671 53.671 55.100 -1.429 RESID 36 (L): CB 44.941 44.941 41.971 2.970 RESID 36 (L): H 8.087 8.087 7.512 0.575 RESID 37 (A): N 122.973 122.973 120.881 2.092 RESID 37 (A): HA 4.713 4.713 4.670 0.043 RESID 37 (A): C 178.657 178.657 178.000 0.657 RESID 37 (A): CA 50.220 50.220 50.815 -0.595 RESID 37 (A): CB 21.462 21.462 21.207 0.255 RESID 37 (A): H 8.295 8.295 8.255 0.040 RESID 38 (V): N 120.371 120.371 124.000 -3.629 RESID 38 (V): HA 3.790 3.790 3.567 0.223 RESID 38 (V): CA 66.004 66.004 66.217 -0.213 RESID 38 (V): CB 31.690 31.690 31.937 -0.247 RESID 38 (V): H 8.650 8.650 8.827 -0.177 RESID 39 (N): N 114.240 114.240 116.831 -2.591 RESID 39 (N): HA 4.614 4.614 4.660 -0.046 RESID 39 (N): C 175.715 175.715 175.336 0.379 RESID 39 (N): CA 54.439 54.439 54.731 -0.292 RESID 39 (N): CB 37.464 37.464 37.988 -0.524 RESID 39 (N): H 8.091 8.091 8.535 -0.444 RESID 40 (N): N 116.388 116.388 117.696 -1.308 RESID 40 (N): HA 4.864 4.864 4.916 -0.052 RESID 40 (N): C 173.459 173.459 173.283 0.176 RESID 40 (N): CA 54.519 54.519 52.224 2.295 RESID 40 (N): CB 40.087 40.087 40.088 -0.001 RESID 40 (N): H 8.132 8.132 8.400 -0.268 RESID 41 (I): N 119.763 119.763 114.273 5.490 RESID 41 (I): HA 4.869 4.869 4.588 0.281 RESID 41 (I): C 174.445 174.445 174.252 0.193 RESID 41 (I): CA 60.182 60.182 59.875 0.307 RESID 41 (I): CB 39.408 39.408 40.674 -1.266 RESID 41 (I): H 7.685 7.685 7.281 0.404 RESID 42 (R): N 126.605 126.605 126.269 0.336 RESID 42 (R): HA 4.734 4.734 4.717 0.017 RESID 42 (R): C 174.592 174.592 174.584 0.008 RESID 42 (R): CA 54.692 54.692 54.988 -0.296 RESID 42 (R): CB 32.280 32.280 33.131 -0.851 RESID 42 (R): H 9.212 9.212 8.215 0.997 RESID 43 (L): N 127.710 127.710 128.100 -0.390 RESID 43 (L): HA 4.319 4.319 4.595 -0.276 RESID 43 (L): C 175.289 175.289 176.020 -0.731 RESID 43 (L): CA 54.011 54.011 53.657 0.354 RESID 43 (L): CB 43.209 43.209 43.138 0.071 RESID 43 (L): H 8.903 8.903 8.783 0.120 RESID 44 (I): N 124.488 124.488 126.058 -1.570 RESID 44 (I): HA 4.099 4.099 3.945 0.154 RESID 44 (I): C 176.243 176.243 175.775 0.468 RESID 44 (I): CA 59.798 59.798 61.629 -1.831 RESID 44 (I): CB 35.484 35.484 36.394 -0.910 RESID 44 (I): H 6.868 6.868 8.603 -1.735 RESID 45 (K): N 129.531 129.531 128.080 1.451 RESID 45 (K): HA 4.709 4.709 4.363 0.346 RESID 45 (K): C 176.145 176.145 175.425 0.720 RESID 45 (K): CA 54.578 54.578 56.054 -1.476 RESID 45 (K): CB 35.087 35.087 33.670 1.417 RESID 45 (K): H 9.033 9.033 8.148 0.885 RESID 46 (D): N 123.192 123.192 123.763 -0.571 RESID 46 (D): HA 4.526 4.526 4.850 -0.324 RESID 46 (D): C 177.108 177.108 175.169 1.939 RESID 46 (D): CA 53.859 53.859 53.604 0.255 RESID 46 (D): CB 42.891 42.891 43.215 -0.324 RESID 46 (D): H 8.645 8.645 7.851 0.794 RESID 47 (K): N 126.940 126.940 121.281 5.659 RESID 47 (K): HA 3.983 3.983 4.333 -0.350 RESID 47 (K): C 177.408 177.408 176.826 0.582 RESID 47 (K): CA 58.805 58.805 57.779 1.026 RESID 47 (K): CB 32.396 32.396 32.639 -0.243 RESID 47 (K): H 8.915 8.915 8.545 0.370 RESID 48 (Q): N 116.852 116.852 118.092 -1.240 RESID 48 (Q): HA 4.316 4.316 4.210 0.106 RESID 48 (Q): C 177.822 177.822 176.967 0.855 RESID 48 (Q): CA 57.946 57.946 58.510 -0.564 RESID 48 (Q): CB 29.352 29.352 29.472 -0.120 RESID 48 (Q): H 8.615 8.615 8.307 0.308 RESID 49 (T): N 108.192 108.192 112.017 -3.825 RESID 49 (T): HA 4.337 4.337 4.534 -0.197 RESID 49 (T): C 175.848 175.848 173.828 2.020 RESID 49 (T): CA 61.996 61.996 60.956 1.040 RESID 49 (T): CB 70.662 70.662 69.010 1.652 RESID 49 (T): H 8.148 8.148 8.106 0.042 RESID 50 (Q): N 114.467 114.467 117.509 -3.042 RESID 50 (Q): HA 3.898 3.898 4.120 -0.222 RESID 50 (Q): C 174.618 174.618 174.313 0.305 RESID 50 (Q): CA 57.397 57.397 57.224 0.173 RESID 50 (Q): CB 26.124 26.124 27.015 -0.891 RESID 50 (Q): H 8.256 8.256 8.338 -0.082 RESID 51 (Q): N 116.721 116.721 113.468 3.253 RESID 51 (Q): HA 4.519 4.519 4.415 0.104 RESID 51 (Q): C 175.799 175.799 174.487 1.312 RESID 51 (Q): CA 54.428 54.428 53.565 0.863 RESID 51 (Q): CB 30.296 30.296 33.555 -3.259 RESID 51 (Q): H 7.769 7.769 7.511 0.258 RESID 52 (N): N 119.547 119.547 118.908 0.639 RESID 52 (N): HA 4.708 4.708 4.577 0.131 RESID 52 (N): C 176.894 176.894 176.158 0.736 RESID 52 (N): CA 53.998 53.998 53.994 0.004 RESID 52 (N): CB 37.331 37.331 39.001 -1.670 RESID 52 (N): H 8.830 8.830 8.751 0.079 RESID 53 (R): N 121.726 121.726 125.587 -3.861 RESID 53 (R): HA 4.203 4.203 4.201 0.002 RESID 53 (R): C 176.564 176.564 176.570 -0.006 RESID 53 (R): CA 57.098 57.098 56.130 0.968 RESID 53 (R): CB 30.886 30.886 29.767 1.119 RESID 53 (R): H 8.420 8.420 8.270 0.150 RESID 54 (G): N 104.268 104.268 106.202 -1.934 RESID 54 (G): C 172.016 172.016 172.844 -0.828 RESID 54 (G): CA 44.902 44.902 44.816 0.086 RESID 54 (G): H 8.700 8.700 8.588 0.112 RESID 55 (F): N 114.641 114.641 118.203 -3.562 RESID 55 (F): HA 5.969 5.969 4.921 1.048 RESID 55 (F): C 174.358 174.358 173.200 1.158 RESID 55 (F): CA 53.939 53.939 57.179 -3.240 RESID 55 (F): CB 42.087 42.087 43.002 -0.915 RESID 55 (F): H 6.721 6.721 7.654 -0.933 RESID 56 (A): N 122.120 122.120 121.894 0.226 RESID 56 (A): HA 5.095 5.095 4.752 0.343 RESID 56 (A): C 174.558 174.558 174.506 0.052 RESID 56 (A): CA 49.927 49.927 51.546 -1.619 RESID 56 (A): CB 22.945 22.945 22.546 0.399 RESID 56 (A): H 8.979 8.979 8.163 0.816 RESID 57 (F): N 118.763 118.763 121.244 -2.481 RESID 57 (F): HA 5.511 5.511 5.069 0.442 RESID 57 (F): C 175.516 175.516 174.679 0.837 RESID 57 (F): CA 56.253 56.253 57.857 -1.604 RESID 57 (F): CB 41.611 41.611 43.198 -1.587 RESID 57 (F): H 8.778 8.778 8.190 0.589 RESID 58 (V): N 123.023 123.023 122.056 0.967 RESID 58 (V): HA 4.781 4.781 4.584 0.197 RESID 58 (V): C 173.444 173.444 173.185 0.259 RESID 58 (V): CA 61.179 61.179 60.387 0.792 RESID 58 (V): CB 33.526 33.526 36.172 -2.646 RESID 58 (V): H 9.312 9.312 9.109 0.203 RESID 59 (Q): N 129.498 129.498 126.073 3.425 RESID 59 (Q): HA 4.888 4.888 4.950 -0.062 RESID 59 (Q): C 174.677 174.677 173.739 0.938 RESID 59 (Q): CA 55.204 55.204 54.296 0.908 RESID 59 (Q): CB 30.326 30.326 32.845 -2.519 RESID 59 (Q): H 8.907 8.907 8.165 0.742 RESID 60 (L): N 127.718 127.718 123.446 4.272 RESID 60 (L): HA 4.862 4.862 4.673 0.189 RESID 60 (L): C 177.248 177.248 176.933 0.315 RESID 60 (L): CA 53.243 53.243 52.944 0.299 RESID 60 (L): CB 41.995 41.995 43.446 -1.450 RESID 60 (L): H 8.774 8.774 8.177 0.597 RESID 61 (S): N 112.701 112.701 114.247 -1.546 RESID 61 (S): HA 4.192 4.192 4.312 -0.120 RESID 61 (S): C 173.839 173.839 174.256 -0.417 RESID 61 (S): CA 60.890 60.890 60.152 0.738 RESID 61 (S): CB 63.642 63.642 63.371 0.271 RESID 61 (S): H 8.792 8.792 8.355 0.437 RESID 62 (S): N 110.256 110.256 116.138 -5.882 RESID 62 (S): HA 4.770 4.770 4.651 0.119 RESID 62 (S): C 174.043 174.043 174.619 -0.576 RESID 62 (S): CA 56.839 56.839 56.822 0.017 RESID 62 (S): CB 66.356 66.356 65.288 1.068 RESID 62 (S): H 7.550 7.550 7.660 -0.110 RESID 63 (A): N 125.064 125.064 123.533 1.531 RESID 63 (A): HA 4.384 4.384 4.326 0.058 RESID 63 (A): C 180.168 180.168 179.625 0.543 RESID 63 (A): CA 54.544 54.544 54.817 -0.273 RESID 63 (A): CB 18.284 18.284 18.593 -0.309 RESID 63 (A): H 9.151 9.151 8.627 0.524 RESID 64 (M): N 119.416 119.416 116.980 2.436 RESID 64 (M): HA 4.270 4.270 4.221 0.049 RESID 64 (M): C 178.312 178.312 178.052 0.260 RESID 64 (M): CA 58.653 58.653 58.493 0.160 RESID 64 (M): CB 32.010 32.010 32.147 -0.137 RESID 64 (M): H 8.423 8.423 8.032 0.391 RESID 65 (D): N 120.309 120.309 119.323 0.986 RESID 65 (D): HA 4.415 4.415 4.424 -0.009 RESID 65 (D): C 179.109 179.109 177.896 1.213 RESID 65 (D): CA 57.239 57.239 57.968 -0.729 RESID 65 (D): CB 40.947 40.947 40.646 0.301 RESID 65 (D): H 7.984 7.984 8.372 -0.388 RESID 66 (A): N 122.883 122.883 122.369 0.514 RESID 66 (A): HA 4.027 4.027 4.186 -0.159 RESID 66 (A): C 178.172 178.172 179.959 -1.787 RESID 66 (A): CA 55.789 55.789 55.422 0.367 RESID 66 (A): CB 18.267 18.267 18.515 -0.248 RESID 66 (A): H 8.023 8.023 7.540 0.483 RESID 67 (S): N 112.975 112.975 113.787 -0.812 RESID 67 (S): HA 4.228 4.228 4.460 -0.232 RESID 67 (S): C 177.181 177.181 176.771 0.410 RESID 67 (S): CA 62.615 62.615 61.563 1.052 RESID 67 (S): CB 62.644 62.644 62.448 0.196 RESID 67 (S): H 8.562 8.562 7.809 0.753 RESID 68 (Q): N 120.520 120.520 122.791 -2.271 RESID 68 (Q): HA 4.093 4.093 4.141 -0.048 RESID 68 (Q): C 178.197 178.197 178.288 -0.091 RESID 68 (Q): CA 58.937 58.937 58.739 0.198 RESID 68 (Q): CB 28.564 28.564 28.821 -0.257 RESID 68 (Q): H 8.175 8.175 7.848 0.327 RESID 69 (L): N 119.631 119.631 121.088 -1.457 RESID 69 (L): HA 4.194 4.194 4.043 0.151 RESID 69 (L): C 177.898 177.898 179.162 -1.264 RESID 69 (L): CA 57.533 57.533 57.785 -0.251 RESID 69 (L): CB 40.602 40.602 41.925 -1.323 RESID 69 (L): H 7.924 7.924 8.531 -0.607 RESID 70 (L): N 119.649 119.649 117.978 1.671 RESID 70 (L): HA 3.562 3.562 3.951 -0.389 RESID 70 (L): C 177.977 177.977 178.593 -0.616 RESID 70 (L): CA 59.204 59.204 57.397 1.807 RESID 70 (L): CB 41.189 41.189 41.691 -0.503 RESID 70 (L): H 8.405 8.405 7.528 0.877 RESID 71 (Q): N 116.221 116.221 119.355 -3.134 RESID 71 (Q): HA 3.938 3.938 4.174 -0.236 RESID 71 (Q): C 179.411 179.411 178.541 0.870 RESID 71 (Q): CA 59.029 59.029 58.396 0.633 RESID 71 (Q): CB 28.425 28.425 28.822 -0.397 RESID 71 (Q): H 7.768 7.768 8.067 -0.299 RESID 72 (I): N 120.460 120.460 120.524 -0.064 RESID 72 (I): HA 3.605 3.605 3.800 -0.195 RESID 72 (I): C 179.379 179.379 177.679 1.700 RESID 72 (I): CA 64.659 64.659 65.108 -0.449 RESID 72 (I): CB 38.253 38.253 38.390 -0.137 RESID 72 (I): H 7.813 7.813 8.726 -0.913 RESID 73 (L): N 117.930 117.930 118.814 -0.884 RESID 73 (L): HA 3.796 3.796 4.190 -0.394 RESID 73 (L): C 179.986 179.986 178.597 1.389 RESID 73 (L): CA 57.497 57.497 57.480 0.017 RESID 73 (L): CB 41.805 41.805 42.214 -0.409 RESID 73 (L): H 8.559 8.559 7.598 0.961 RESID 74 (Q): N 115.826 115.826 116.015 -0.189 RESID 74 (Q): HA 4.078 4.078 4.161 -0.083 RESID 74 (Q): C 177.298 177.298 176.716 0.582 RESID 74 (Q): CA 58.250 58.250 57.401 0.849 RESID 74 (Q): CB 28.302 28.302 28.933 -0.631 RESID 74 (Q): H 8.532 8.532 7.636 0.896 RESID 75 (S): N 113.277 113.277 114.072 -0.795 RESID 75 (S): HA 4.507 4.507 4.302 0.205 RESID 75 (S): C 173.692 173.692 175.515 -1.823 RESID 75 (S): CA 58.407 58.407 59.477 -1.070 RESID 75 (S): CB 64.275 64.275 63.433 0.842 RESID 75 (S): H 7.440 7.440 7.538 -0.098 RESID 76 (L): N 123.030 123.030 122.700 0.330 RESID 76 (L): HA 3.987 3.987 4.335 -0.348 RESID 76 (L): C 176.401 176.401 177.645 -1.244 RESID 76 (L): CA 56.010 56.010 54.930 1.080 RESID 76 (L): CB 42.701 42.701 42.559 0.141 RESID 76 (L): H 6.786 6.786 7.329 -0.543 RESID 77 (H): N 120.900 120.900 121.302 -0.402 RESID 77 (H): HA 4.493 4.493 4.505 -0.012 RESID 77 (H): CA 53.740 53.740 57.993 -4.253 RESID 77 (H): CB 31.580 31.580 29.274 2.306 RESID 77 (H): H 8.357 8.357 8.624 -0.267 RESID 78 (P): HA 4.627 4.627 4.714 -0.087 RESID 78 (P): CA 62.448 62.448 61.544 0.904 RESID 78 (P): CB 32.844 32.844 31.066 1.778 RESID 79 (P): HA 4.231 4.231 4.171 0.060 RESID 79 (P): C 175.799 175.799 176.556 -0.757 RESID 79 (P): CA 62.624 62.624 62.817 -0.193 RESID 79 (P): CB 32.593 32.593 32.541 0.052 RESID 80 (L): N 121.651 121.651 122.229 -0.578 RESID 80 (L): HA 3.971 3.971 4.313 -0.342 RESID 80 (L): C 174.875 174.875 175.644 -0.769 RESID 80 (L): CA 56.171 56.171 54.833 1.338 RESID 80 (L): CB 42.675 42.675 42.397 0.278 RESID 80 (L): H 8.384 8.384 8.233 0.151 RESID 81 (K): N 126.172 126.172 128.127 -1.955 RESID 81 (K): HA 5.450 5.450 4.588 0.862 RESID 81 (K): C 176.310 176.310 175.234 1.076 RESID 81 (K): CA 54.328 54.328 54.723 -0.395 RESID 81 (K): CB 36.323 36.323 33.543 2.780 RESID 81 (K): H 8.042 8.042 8.391 -0.349 RESID 82 (I): N 119.954 119.954 126.588 -6.634 RESID 82 (I): HA 4.147 4.147 4.256 -0.109 RESID 82 (I): C 176.640 176.640 174.995 1.645 RESID 82 (I): CA 60.991 60.991 60.051 0.940 RESID 82 (I): CB 40.795 40.795 41.220 -0.425 RESID 82 (I): H 8.228 8.228 8.040 0.188 RESID 83 (D): N 130.602 130.602 128.451 2.151 RESID 83 (D): HA 4.362 4.362 4.295 0.067 RESID 83 (D): C 175.085 175.085 176.693 -1.608 RESID 83 (D): CA 55.748 55.748 56.685 -0.937 RESID 83 (D): CB 39.586 39.586 40.593 -1.007 RESID 83 (D): H 9.722 9.722 8.894 0.828 RESID 84 (G): N 101.547 101.547 110.008 -8.461 RESID 84 (G): C 173.949 173.949 172.703 1.246 RESID 84 (G): CA 45.247 45.247 44.941 0.306 RESID 84 (G): H 8.599 8.599 8.487 0.112 RESID 85 (K): N 120.846 120.846 117.763 3.083 RESID 85 (K): HA 4.560 4.560 4.544 0.016 RESID 85 (K): C 175.798 175.798 173.946 1.852 RESID 85 (K): CA 52.898 52.898 55.101 -2.203 RESID 85 (K): CB 32.937 32.937 34.134 -1.197 RESID 85 (K): H 7.578 7.578 8.128 -0.550 RESID 86 (T): N 119.548 119.548 114.640 4.908 RESID 86 (T): HA 4.395 4.395 4.177 0.218 RESID 86 (T): C 174.696 174.696 174.192 0.504 RESID 86 (T): CA 63.603 63.603 62.528 1.075 RESID 86 (T): CB 68.329 68.329 69.340 -1.011 RESID 86 (T): H 8.758 8.758 8.236 0.522 RESID 87 (I): N 132.086 132.086 127.385 4.701 RESID 87 (I): HA 4.528 4.528 4.203 0.325 RESID 87 (I): C 176.269 176.269 174.203 2.066 RESID 87 (I): CA 57.599 57.599 59.412 -1.813 RESID 87 (I): CB 37.170 37.170 40.275 -3.105 RESID 87 (I): H 8.407 8.407 8.999 -0.592 RESID 88 (G): N 114.226 114.226 113.176 1.050 RESID 88 (G): C 172.666 172.666 172.629 0.037 RESID 88 (G): CA 44.208 44.208 43.759 0.449 RESID 88 (G): H 8.022 8.022 8.051 -0.029 RESID 89 (V): N 119.262 119.262 119.616 -0.354 RESID 89 (V): HA 5.252 5.252 4.609 0.643 RESID 89 (V): C 174.219 174.219 174.274 -0.055 RESID 89 (V): CA 59.917 59.917 60.359 -0.442 RESID 89 (V): CB 34.792 34.792 34.998 -0.206 RESID 89 (V): H 8.459 8.459 8.372 0.087 RESID 90 (D): N 123.464 123.464 123.285 0.179 RESID 90 (D): HA 4.676 4.676 4.781 -0.105 RESID 90 (D): C 175.613 175.613 174.474 1.139 RESID 90 (D): CA 52.689 52.689 52.638 0.051 RESID 90 (D): CB 44.565 44.565 43.547 1.018 RESID 90 (D): H 8.387 8.387 8.367 0.020 RESID 91 (F): N 119.869 119.869 120.225 -0.356 RESID 91 (F): HA 4.766 4.766 4.573 0.193 RESID 91 (F): C 176.387 176.387 176.855 -0.468 RESID 91 (F): CA 59.637 59.637 58.453 1.184 RESID 91 (F): CB 40.614 40.614 39.971 0.643 RESID 91 (F): H 9.207 9.207 8.412 0.795 RESID 92 (A): N 123.936 123.936 123.130 0.806 RESID 92 (A): HA 4.325 4.325 4.262 0.063 RESID 92 (A): C 176.430 176.430 176.901 -0.471 RESID 92 (A): CA 52.064 52.064 53.425 -1.361 RESID 92 (A): CB 19.567 19.567 19.134 0.433 RESID 92 (A): H 8.413 8.413 8.527 -0.114 RESID 93 (K): N 121.004 121.004 119.674 1.330 RESID 93 (K): HA 4.328 4.328 4.084 0.244 RESID 93 (K): C 176.363 176.363 174.835 1.528 RESID 93 (K): CA 56.167 56.167 57.513 -1.346 RESID 93 (K): CB 33.446 33.446 32.628 0.818 RESID 93 (K): H 8.467 8.467 8.541 -0.074 RESID 94 (S): N 117.296 117.296 115.044 2.252 RESID 94 (S): HA 4.324 4.324 4.628 -0.304 RESID 94 (S): C 173.081 173.081 173.032 0.049 RESID 94 (S): CA 58.115 58.115 57.803 0.312 RESID 94 (S): CB 63.948 63.948 64.822 -0.874 RESID 94 (S): H 8.294 8.294 8.481 -0.187 N HA C CA CB H RESID 10 (D): 0.500 -0.311 -0.102 -0.821 -0.624 -0.710 RESID 11 (T): 1.112 0.806 1.017 0.028 0.123 0.067 RESID 12 (I): 3.671 0.170 -0.144 -0.020 -0.716 0.044 RESID 13 (I): 3.130 0.599 -0.726 -0.860 0.094 0.945 RESID 14 (L): -0.923 0.520 0.284 -1.302 0.440 0.362 RESID 15 (R): -1.323 0.480 0.494 -0.213 -0.126 1.279 RESID 16 (N): -4.882 0.123 0.583 0.393 0.491 -0.184 RESID 17 (I): -0.815 -0.431 1.418 0.690 -0.125 0.682 RESID 18 (A): 3.527 -0.327 ----- 0.931 -1.277 0.623 RESID 19 (P): ----- 0.000 0.739 1.382 0.708 ----- RESID 20 (H): -7.257 0.117 1.575 -0.085 0.537 -0.132 RESID 21 (T): 2.636 -0.200 0.886 1.092 -0.087 -0.563 RESID 22 (V): -2.613 0.306 1.389 -0.159 -0.605 0.063 RESID 23 (V): -1.559 -0.098 -0.192 1.205 0.747 0.081 RESID 24 (D): 0.375 -0.048 -0.764 -0.271 0.002 0.078 RESID 25 (S): -2.061 0.085 0.051 -0.250 -1.280 -0.803 RESID 26 (I): -0.591 -0.126 -1.123 0.500 0.161 -0.777 RESID 27 (M): -0.804 -0.091 0.459 -0.678 -0.005 -0.520 RESID 28 (T): 2.351 -0.226 -0.202 0.846 0.101 0.865 RESID 29 (A): -0.674 -0.121 -0.094 -0.192 0.188 -0.374 RESID 30 (L): -5.911 -0.025 -1.051 0.458 1.037 -0.832 RESID 31 (S): 0.499 0.189 ----- 0.898 1.534 0.233 RESID 32 (P): ----- -0.136 -0.285 0.645 -1.075 ----- RESID 33 (Y): -4.554 -0.083 -0.039 -1.934 0.997 0.040 RESID 34 (A): 0.793 -0.029 -0.447 -0.533 1.994 -0.197 RESID 35 (S): -3.688 0.024 -1.294 -0.343 0.393 -0.023 RESID 36 (L): 3.090 0.311 -1.652 -1.429 2.970 0.575 RESID 37 (A): 2.092 0.043 0.657 -0.595 0.255 0.040 RESID 38 (V): -3.629 0.223 ----- -0.213 -0.247 -0.177 RESID 39 (N): -2.591 -0.046 0.379 -0.292 -0.524 -0.444 RESID 40 (N): -1.308 -0.052 0.176 2.295 -0.001 -0.268 RESID 41 (I): 5.490 0.281 0.193 0.307 -1.266 0.404 RESID 42 (R): 0.336 0.017 0.008 -0.296 -0.851 0.997 RESID 43 (L): -0.390 -0.276 -0.731 0.354 0.071 0.120 RESID 44 (I): -1.570 0.154 0.468 -1.831 -0.910 -1.735 RESID 45 (K): 1.451 0.346 0.720 -1.476 1.417 0.885 RESID 46 (D): -0.571 -0.324 1.939 0.255 -0.324 0.794 RESID 47 (K): 5.659 -0.350 0.582 1.026 -0.243 0.370 RESID 48 (Q): -1.240 0.106 0.855 -0.564 -0.120 0.308 RESID 49 (T): -3.825 -0.197 2.020 1.040 1.652 0.042 RESID 50 (Q): -3.042 -0.222 0.305 0.173 -0.891 -0.082 RESID 51 (Q): 3.253 0.104 1.312 0.863 -3.259 0.258 RESID 52 (N): 0.639 0.131 0.736 0.004 -1.670 0.079 RESID 53 (R): -3.861 0.002 -0.006 0.968 1.119 0.150 RESID 54 (G): -1.934 ----- -0.828 0.086 ----- 0.112 RESID 55 (F): -3.562 1.048 1.158 -3.240 -0.915 -0.933 RESID 56 (A): 0.226 0.343 0.052 -1.619 0.399 0.816 RESID 57 (F): -2.481 0.442 0.837 -1.604 -1.587 0.589 RESID 58 (V): 0.967 0.197 0.259 0.792 -2.646 0.203 RESID 59 (Q): 3.425 -0.062 0.938 0.908 -2.519 0.742 RESID 60 (L): 4.272 0.189 0.315 0.299 -1.450 0.597 RESID 61 (S): -1.546 -0.120 -0.417 0.738 0.271 0.437 RESID 62 (S): -5.882 0.119 -0.576 0.017 1.068 -0.110 RESID 63 (A): 1.531 0.058 0.543 -0.273 -0.309 0.524 RESID 64 (M): 2.436 0.049 0.260 0.160 -0.137 0.391 RESID 65 (D): 0.986 -0.009 1.213 -0.729 0.301 -0.388 RESID 66 (A): 0.514 -0.159 -1.787 0.367 -0.248 0.483 RESID 67 (S): -0.812 -0.232 0.410 1.052 0.196 0.753 RESID 68 (Q): -2.271 -0.048 -0.091 0.198 -0.257 0.327 RESID 69 (L): -1.457 0.151 -1.264 -0.251 -1.323 -0.607 RESID 70 (L): 1.671 -0.389 -0.616 1.807 -0.503 0.877 RESID 71 (Q): -3.134 -0.236 0.870 0.633 -0.397 -0.299 RESID 72 (I): -0.064 -0.195 1.700 -0.449 -0.137 -0.913 RESID 73 (L): -0.884 -0.394 1.389 0.017 -0.409 0.961 RESID 74 (Q): -0.189 -0.083 0.582 0.849 -0.631 0.896 RESID 75 (S): -0.795 0.205 -1.823 -1.070 0.842 -0.098 RESID 76 (L): 0.330 -0.348 -1.244 1.080 0.141 -0.543 RESID 77 (H): -0.402 -0.012 ----- -4.253 2.306 -0.267 RESID 78 (P): ----- -0.087 ----- 0.904 1.778 ----- RESID 79 (P): ----- 0.060 -0.757 -0.193 0.052 ----- RESID 80 (L): -0.578 -0.342 -0.769 1.338 0.278 0.151 RESID 81 (K): -1.955 0.862 1.076 -0.395 2.780 -0.349 RESID 82 (I): -6.634 -0.109 1.645 0.940 -0.425 0.188 RESID 83 (D): 2.151 0.067 -1.608 -0.937 -1.007 0.828 RESID 84 (G): -8.461 ----- 1.246 0.306 ----- 0.112 RESID 85 (K): 3.083 0.016 1.852 -2.203 -1.197 -0.550 RESID 86 (T): 4.908 0.218 0.504 1.075 -1.011 0.522 RESID 87 (I): 4.701 0.325 2.066 -1.813 -3.105 -0.592 RESID 88 (G): 1.050 ----- 0.037 0.449 ----- -0.029 RESID 89 (V): -0.354 0.643 -0.055 -0.442 -0.206 0.087 RESID 90 (D): 0.179 -0.105 1.139 0.051 1.018 0.020 RESID 91 (F): -0.356 0.193 -0.468 1.184 0.643 0.795 RESID 92 (A): 0.806 0.063 -0.471 -1.361 0.433 -0.114 RESID 93 (K): 1.330 0.244 1.528 -1.346 0.818 -0.074 RESID 94 (S): 2.252 -0.304 0.049 0.312 -0.874 -0.187 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 82 Average Difference: 0.313 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 89 Average Difference: -0.051 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 81 Average Difference: -0.229 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 86 Average Difference: 0.061 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 83 Average Difference: 0.108 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 82 Average Difference: -0.095 +/- 0.551 ppm